SMILES,SPLIT
O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1,test_scaffolds
COc1ccccc1OC(=O)c1ccccc1OC(C)=O,test_scaffolds
COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1,test_scaffolds
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,test_scaffolds
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Br,test_scaffolds
Oc1c(Br)cc(Br)c2cccnc12,test_scaffolds
OCCN(CCO)c1nc(-c2ccccc2)c(-c2ccccc2)o1,test_scaffolds
Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,test_scaffolds
Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O,test_scaffolds
Cc1csc(=NS(=O)(=O)c2ccc(N)cc2)[nH]1,test_scaffolds
Cc1ncc(Cn2c(C)c(CCO)sc2=O)c(N)n1,test_scaffolds
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,test_scaffolds
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F,test_scaffolds
Oc1c(Br)cc(Cl)c2cccnc12,test_scaffolds
Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,test_scaffolds
CC1(F)OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O,test_scaffolds
COc1ccc(O)cc1Cc1cnc2nc(N)nc(N)c2c1C,test_scaffolds
O=c1[nH]c(=O)n(C2CC(F)C(CO)O2)cc1Cl,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
COc1cccc(Cn2nc3oc(=O)cc(C)c3c2C)c1,test_scaffolds
NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1ccccc1,test_scaffolds
Cc1nnc2n1-c1ccc(Cl)cc1C(c1cccc(O)c1)=NC2,test_scaffolds
Cc1cn2c(n1)Cc1ccc(Cl)cc1C(c1ccc(N)cc1)=N2,test_scaffolds
Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1,test_scaffolds
O=C(C1CCCN1C(=O)OCc1ccccc1)N1CCCC1,test_scaffolds
CC(=O)Nc1cccc2c(=O)n(C)c3ccccc3c(=O)c12,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C)C(=O)N2CCCC2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)N2CCCC2)cc1,test_scaffolds
Cc1cc(O)cc2cc3c(c(O)c12)C(=O)CCC3O,test_scaffolds
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1OC,test_scaffolds
CC1CC(C)C(=O)C(C2CC(CC(N)=O)CC(=O)O2)C1,test_scaffolds
C#Cc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O,test_scaffolds
CC#Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,test_scaffolds
CCc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1ccc(Cl)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Oc2ccccc2)cc1,test_scaffolds
COc1ccc(NC(=O)n2ccc(C(=O)N3CCOCC3)n2)cc1,test_scaffolds
O=C1CC(c2ccccc2)Nc2nc3ccccc3n21,test_scaffolds
Nc1cc(=O)nc(SCc2nc3ccccc3[nH]2)n1-c1ccccc1,test_scaffolds
N#Cc1cn(CC(=O)NCCc2c[nH]c3ccccc23)c2ccccc12,test_scaffolds
CCOc1ccc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)cc1,test_scaffolds
Cc1ccnc(NC(=O)c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c1,test_scaffolds
O=S(=O)(c1ccccc1)N1CCc2ccccc21,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cc1ccc(OC)cc1,test_scaffolds
CC1CCCN(C(=O)c2cccc(C(=O)N3CCCC(C)C3)c2)C1,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2ccccc2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(C)cc2)cc1,test_scaffolds
CC1CCCN(S(=O)(=O)Cc2ccccc2)C1,test_scaffolds
CC1CC(C)CN(S(=O)(=O)Cc2ccccc2)C1,test_scaffolds
O=S(=O)(Cc1ccccc1)NCc1ccncc1,test_scaffolds
CC1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
CC1CCCCN1S(=O)(=O)Cc1ccccc1,test_scaffolds
Cc1onc(-c2ccccc2Cl)c1C(=O)NC1CCCC1,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1,test_scaffolds
COc1ccccc1CC(=O)NCc1ccc(C)cc1,test_scaffolds
CC1CC(C)CN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,test_scaffolds
COc1ccccc1CNC(=O)Cc1ccc(Br)cc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
O=C(Cc1ccc(Br)cc1)NCc1ccccc1,test_scaffolds
Cc1coc(C)c1C(=O)CC1(O)C(=O)N(C)c2ccccc21,test_scaffolds
Nn1c(-c2ccccc2Cl)nc2ccccc2c1=O,test_scaffolds
Cc1cc(C)nc(NC(=O)Cc2ccc(Cl)cc2)n1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)C(C)Oc2ccccc2)C1,test_scaffolds
COC(=O)C1CCN(C(=O)C(C)Oc2ccccc2)CC1,test_scaffolds
CCOC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCC2,test_scaffolds
Cn1c(=O)c2cc(NC(=O)c3cccs3)c(=O)oc2n(C)c1=O,test_scaffolds
O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccco1,test_scaffolds
Cc1nnc(SCc2nnc(-c3ccccc3)o2)s1,test_scaffolds
O=C(c1ccn(C(=O)Nc2cccc(Cl)c2)n1)N1CCOCC1,test_scaffolds
O=C1Nc2ccccc2C12OCC1(CO2)CC2C=CC1C2,test_scaffolds
CC(C)(C)NC(=O)CSc1nc2ccc(Cl)cc2o1,test_scaffolds
Cc1cc(C)c2c(N)c(C(=O)N3CCOCC3)sc2n1,test_scaffolds
Cc1nc(S(=O)(=O)n2ccnc2)c(C#N)c(C)c1Cl,test_scaffolds
Oc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc2cccnc12,test_scaffolds
Cc1cc(S(=O)(=O)NCc2ccccc2)c2ncccc2c1,test_scaffolds
C=CCN(CC=C)S(=O)(=O)c1ccc(OC)c2ncccc12,test_scaffolds
CSc1nc(C)c(C(=O)Nc2ccccc2)c(-c2ccco2)c1C#N,test_scaffolds
N#Cc1ccc(-c2ccncc2)nc1SCC(=O)NC1CC1,test_scaffolds
O=C1c2ccccc2S(=O)(=O)N1c1c(F)c(F)nc(F)c1F,test_scaffolds
COc1ccc(C2=Nn3cnnc3SC2)cc1OC,test_scaffolds
Cc1ccc(-c2noc(CN(Cc3ccco3)S(C)(=O)=O)n2)cc1,test_scaffolds
CCOc1cccc(=O)c2c(C)n(Cc3ccco3)c(C)c12,test_scaffolds
COCc1cc(C)nc2sc3c(=O)oc(-c4ccco4)nc3c12,test_scaffolds
Cc1cc(C)n(CCc2ccccc2)c(=O)c1C#N,test_scaffolds
O=C1COc2ccc(C(=O)NCc3ccco3)cc2N1,test_scaffolds
CCOC(=O)c1c(-n2cccc2)sc(C(C)=O)c1C,test_scaffolds
O=C(c1scc2c1CCCC2)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
Cc1nnc(NC(=O)COC(=O)c2ccco2)s1,test_scaffolds
CC(C)Nc1nc(NC2CCCC2)nc(N2CCOCC2)n1,test_scaffolds
Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1C,test_scaffolds
N#Cc1ccc(CSc2nnnn2-c2ccccc2)cc1,test_scaffolds
Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccco1,test_scaffolds
Cc1nc2cc(Br)cc(Br)c2o1,test_scaffolds
O=C(c1cccnc1)N(C1CCCCC1)C1CCCCC1,test_scaffolds
Cc1cc(C(F)(F)F)nn1CC(=O)N1CCOCC1,test_scaffolds
O=C(Nc1nc2ccc(Cl)cc2s1)C1CC1,test_scaffolds
NC(=O)c1ccccc1NC(=O)c1sc2ccccc2c1Cl,test_scaffolds
CCc1c(C)sc(NC(=O)c2ccc3c(c2)OCO3)c1C#N,test_scaffolds
Cc1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C,test_scaffolds
Cc1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(N)=O)c1C,test_scaffolds
CCOC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C)c1C,test_scaffolds
CCc1c(C)sc(NC(=O)c2ccc3c(c2)OCO3)c1C(N)=O,test_scaffolds
CCc1c(C)sc(NC(=O)c2ccc3c(c2)OCO3)c1C(=O)OC,test_scaffolds
CCOc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1,test_scaffolds
COc1ccc(CNC(=O)CSc2nc3ccccc3[nH]2)cc1,test_scaffolds
Cc1ccc2cccc(SCC(=O)NCC3CCCO3)c2n1,test_scaffolds
COc1ccc(OC)c2c(N)c(C#N)c(C(F)(F)C(F)(F)F)nc12,test_scaffolds
Clc1ccc(C2CSc3c4ncnc-4ncn32)cc1,test_scaffolds
Nn1cnn2c(SCC(=O)c3ccccc3)nnc12,test_scaffolds
O=S(=O)(NC1CC2CCC1C2)c1ccc(Cl)cc1,test_scaffolds
O=C(CCSc1ccccc1)NCc1ccco1,test_scaffolds
COCc1cc(C)c2c(N)c(C(N)=O)sc2n1,test_scaffolds
Brc1ccc(C2CSc3c4ncnc-4ncn32)cc1,test_scaffolds
COCc1cc(C)nc2oc(C(=O)c3ccccc3)c(N)c12,test_scaffolds
O=C(CSc1nnnn1-c1ccccc1)NCCc1ccccc1,test_scaffolds
CCOC(=O)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
CCc1ccccc1N(CC(=O)NCC1CCCO1)S(C)(=O)=O,test_scaffolds
COC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)C1,test_scaffolds
Cc1nnc(NC(=O)COc2ccc(Br)cc2)s1,test_scaffolds
Cc1cc(N)n2ncc(-c3cccc(Br)c3)c2n1,test_scaffolds
Fc1cnc(N2CCOCC2)nc1NCc1ccccc1,test_scaffolds
CC(C)c1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
O=C(NC(Cc1ccccc1)C(=O)N1CCCCC1)c1cccs1,test_scaffolds
Cc1noc(N)c1C(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
Cc1cc(NC(=O)CSc2ccc(Cl)cc2)no1,test_scaffolds
COc1cccc(NC(=O)c2nc(N)nc(Nc3ccccc3)n2)c1,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)cc1,test_scaffolds
COc1ccc(CNC(=O)C(OC)c2ccccc2)cc1,test_scaffolds
O=c1[nH]c(=O)n(C2CCC(CO)O2)cc1Br,test_scaffolds
O=C(CSc1ccccn1)Nc1nccs1,test_scaffolds
CSc1nc(N)c(C(=O)c2ccccc2)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccccc2O)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccccc2O)s1,test_scaffolds
Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CC(C)(C)c1nnc(NC(=O)c2ccccc2O)s1,test_scaffolds
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCO,test_scaffolds
CC1CCN(C(=O)COc2ccc(Br)cc2)CC1,test_scaffolds
C=CCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
Cc1cc(-c2ccccc2)c(C#N)c(SCC(N)=O)n1,test_scaffolds
Cn1c(COc2ccccc2O)nc2ccccc21,test_scaffolds
COc1ccc(-n2c(SC)nc3nc(SC)n(C)c3c2=O)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCCC2)cc1,test_scaffolds
Cc1ccccc1OC(=O)Cn1c(=O)sc2ccccc21,test_scaffolds
COc1ccccc1OC(=O)Cn1c(=O)sc2ccccc21,test_scaffolds
O=C(CSc1cccs1)Nc1nccs1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccccc1,test_scaffolds
COc1ccccc1OCc1nc2ccccc2n1C,test_scaffolds
O=C(Nc1ccn(C2CCC(CO)O2)c(=O)n1)c1ccccc1,test_scaffolds
CCOC(=O)Cn1c(=O)c2c(nc(N3CCCCC3)n2C)n(C)c1=O,test_scaffolds
O=C(Nc1ccccc1F)C1CC(=O)N(c2ccc(Cl)cc2)C1,test_scaffolds
O=C(Nc1cccc(Cl)c1)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
O=C(Nc1cccc(Cl)c1Cl)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
O=C(Nc1ccccc1F)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
O=C(Nc1ccc(F)cc1)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
N#Cc1c(NC(=O)C2CC2)sc2c1CCCCC2,test_scaffolds
Cc1cccc2sc(NC(=O)c3ccco3)nc12,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)c1ccccc1C,test_scaffolds
Cc1cccc(Cl)c1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1Cl,test_scaffolds
Cc1cccc(Cl)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(Cl)cc3)CC2=O)cc1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1,test_scaffolds
COc1ccccc1NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1,test_scaffolds
Cc1ccccc1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)c1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1,test_scaffolds
COc1cccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)c1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1,test_scaffolds
COc1ccccc1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
COc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
COc1cccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1,test_scaffolds
COc1ccc(C(=O)Oc2ccc(C(C)=O)cc2OC)cc1OC,test_scaffolds
CC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
Cc1cccc(C)c1NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1,test_scaffolds
Cc1ccc(C)c(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1C,test_scaffolds
CCOc1ccccc1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
CCOc1ccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1,test_scaffolds
Cc1ccc(C)c(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1C,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3C)CC2=O)cc1,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3ccccc3)CC2=O)cc1,test_scaffolds
CCOc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
COc1ccccc1NC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,test_scaffolds
CCOc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1,test_scaffolds
COc1cccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)c1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)c(OC)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)c(C)c1,test_scaffolds
Cc1cc(C)c(NC(=O)C2CC(=O)N(c3ccccc3)C2)c(C)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)cc1,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3ccccc3OC)CC2=O)cc1,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3cccc(OC)c3)CC2=O)cc1,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3ccc(OC)cc3)CC2=O)cc1,test_scaffolds
CCOc1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,test_scaffolds
COc1ccc2c(c1)N1C(=O)CC(C)C3C4(CC2(C)C31C)OCCO4,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)cc1,test_scaffolds
O=C1Nc2ccccc2C1=c1sc2nc3ccccc3n2c1=O,test_scaffolds
CCN1C(=O)c2cccc3c(NC(=O)c4ccncc4)ccc1c23,test_scaffolds
CS(=O)(=O)c1ccc2nc(NC(=O)C3CCCO3)sc2c1,test_scaffolds
COc1ccc(C2N=C(N)N=C(N)N2c2ccc(Cl)cc2)cc1,test_scaffolds
O=C1NCCCC1C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CC(C)(C)n1ncc(OCC(=O)c2ccccc2)c(Cl)c1=O,test_scaffolds
CC1(C(=O)n2nnc3ccccc32)CC2C=CC1C2,test_scaffolds
CC1(C)Cc2c(sc3[nH]c(=O)n(-c4ccccc4)c(=O)c23)CO1,test_scaffolds
CC(=O)c1cc(C#N)c(SC2C=CCCC2)nc1C,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(F)c(Cl)c3)CC2=O)cc1,test_scaffolds
CCCN(Cc1ccccc1)C(=O)c1ccc2nc(C)c(C)nc2c1,test_scaffolds
CCc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1,test_scaffolds
O=C(NC1CCCCC1)C1CCCN1C(=O)Oc1ccccc1,test_scaffolds
CC(C)=CCCC1(C)OC(=O)N(Cc2ccccn2)C1(C)O,test_scaffolds
CC(=O)Oc1ccc(C(=O)N2CCCc3ccccc32)cc1,test_scaffolds
COc1ccc(C(=O)n2c(=O)oc3cc(Cl)ccc32)cc1,test_scaffolds
N#Cc1sc2nc(-c3ccccc3)ccc2c1N,test_scaffolds
O=C(Nc1ccccn1)c1ccc(S(=O)(=O)c2ccccc2)cc1,test_scaffolds
O=C(Nc1ccc(Cl)c(Cl)c1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
COCc1cc(C)c(C#N)c(SCc2nc3ccccc3[nH]2)n1,test_scaffolds
CC(=O)c1cc(C#N)c(SCC(=O)OCc2ccccc2)nc1C,test_scaffolds
c1ccc(CSc2nnnn2-c2ccccc2)cc1,test_scaffolds
COc1cc2c(cc1OC)-c1nnnn1C(C)(C)C2,test_scaffolds
COc1cccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)c1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccccc2)cc1,test_scaffolds
O=S(=O)(NCC1CCCO1)c1ccc2ccccc2c1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(C)c2)s1,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1,test_scaffolds
Cc1cc(NC(=O)CSc2nc3ccccc3[nH]2)no1,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ccccn2)nc1=O,test_scaffolds
CCOc1ccc(S(=O)(=O)NCc2ccco2)c2ccccc12,test_scaffolds
COc1ccc(C(=O)CSc2nnc3n(N)cnn23)cc1,test_scaffolds
CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)C1,test_scaffolds
CC1(C)OC(=O)N2CCN3C(=O)OC(C)(C)C3(C)C=C21,test_scaffolds
Cc1ccc2ccccc2c1CSc1ncn[nH]1,test_scaffolds
CCOC(=O)c1cn(CC)c2cc(N3CCOCC3)c(F)cc2c1=O,test_scaffolds
O=C(NCc1ccccn1)c1ccc(NC(=O)c2cccs2)cc1,test_scaffolds
Nc1ncnc2[nH]c(N3CCN(C(=O)c4ccccc4)CC3)nc12,test_scaffolds
COc1cc(NC(=O)c2c(F)cccc2F)nc(OC)n1,test_scaffolds
Cn1cc(Cl)c(C(=O)N2CCc3ccccc32)n1,test_scaffolds
CC(=O)C1(C)CC2(CC(COCC(C)C)OC2=O)C(=O)O1,test_scaffolds
c1ccc2c(c1)OCC(CSc1nc3ccccc3[nH]1)O2,test_scaffolds
COc1ccc(Cl)cc1S(=O)(=O)n1nnc2ccccc21,test_scaffolds
Cc1cc(Cl)ccc1S(=O)(=O)n1nnc2ccccc21,test_scaffolds
COc1cccc(Oc2nc(N)[nH]c(=O)c2Br)c1,test_scaffolds
O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2ccccc12,test_scaffolds
O=C(COC(=O)c1cnccn1)c1ccc(-c2ccccc2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)CCc2nnc(-c3ccccc3)o2)cc1C,test_scaffolds
Cn1c(NC(=O)c2ccccc2Cl)nc2ccccc21,test_scaffolds
N#Cc1cn(CC(=O)Nc2ccccc2F)c2ccccc12,test_scaffolds
O=C(NCC1CCCO1)c1ccccc1-c1ccccc1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Oc2cccc(C)c2)c1O,test_scaffolds
CC(=O)Nc1cccc(C(=O)Oc2ccc(Cl)cc2C(C)=O)c1O,test_scaffolds
CC(C)(C)c1nnc(Nc2ccc3c(c2)OCO3)n(N)c1=O,test_scaffolds
Cc1cc(C)c2c(N)c(C(=O)c3ccccc3)oc2n1,test_scaffolds
CC(=O)Nc1nc2ccc(-c3nc4ccccc4o3)cc2s1,test_scaffolds
CCc1nnc(NC(=O)C(CC)Oc2ccccc2)s1,test_scaffolds
CCn1c(COc2ccccc2OC)nc2ccccc21,test_scaffolds
COCC(=O)NCCc1nc(-c2ccccc2)cs1,test_scaffolds
CCOC(=O)c1nnn(-c2nc(OC)nc(N(C)C)n2)c1C,test_scaffolds
COc1nc(N(C)C)nc(-n2nnc(C(C)=O)c2C)n1,test_scaffolds
CCOc1nc(N(C)C)nc(-n2nnc(C(C)=O)c2C)n1,test_scaffolds
FC(F)(F)c1nnc2c3ccccc3c(-n3ccnc3)nn12,test_scaffolds
COC(=O)N=c1[nH]c2ccc(C(=O)c3cccs3)cc2[nH]1,test_scaffolds
Cc1cn(C2CC(O)C(CO)O2)c(=O)n(C)c1=O,test_scaffolds
O=C(Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1)c1ccccc1,test_scaffolds
NC(=O)N1CCC(CCCC2CCN(C(N)=O)CC2)CC1,test_scaffolds
CC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1OC(C)=O,test_scaffolds
COc1cc2[nH]ccc2cc1OCc1ccccc1,test_scaffolds
CC1(C)OC2C(CO)OC(n3ccc(=O)[nH]c3=O)C2O1,test_scaffolds
COc1ccc(-c2c(C)c3ccc(O)cc3oc2=O)cc1OC,test_scaffolds
COc1ccc(-c2cc3ccccc3oc2=O)cc1OC,test_scaffolds
COc1ccc(-c2c(C)c3cc(O)ccc3oc2=O)cc1OC,test_scaffolds
COc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1OC,test_scaffolds
COc1ccc2cc(-c3ccc(OC)c(OC)c3)c(=O)oc2c1,test_scaffolds
COc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1,test_scaffolds
CCOC(=O)c1sc2nc(C)cc(C(F)(F)F)c2c1N,test_scaffolds
CCOc1ccccc1NC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,test_scaffolds
COC(=O)c1sc2nc(-c3ccccc3)ccc2c1N,test_scaffolds
Cc1ccc(C(=O)CCNc2ccc(Br)cc2)o1,test_scaffolds
O=C(Nc1ccccc1F)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
O=C(Nc1ccccc1O)c1cccc(C(=O)Nc2ccccc2O)c1,test_scaffolds
CCOC(=O)c1sc2nc(C)c(C)c(C)c2c1N,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)c(C)c1,test_scaffolds
CCOC(=O)c1sc2nc(C)cc(COC)c2c1N,test_scaffolds
COc1ccccc1CC(=O)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
COc1ccccc1CC(=O)N1CCN(c2ccccc2OC)CC1,test_scaffolds
O=C(Nc1cccc(F)c1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
O=C(Nc1ccc(F)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1,test_scaffolds
O=C(NCc1ccccn1)c1sc2ccccc2c1Cl,test_scaffolds
Cc1cn(C2CC(OC(=O)C(C)C)C(CO)O2)c(=O)[nH]c1=O,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)cc1,test_scaffolds
O=S(=O)(c1ccc(Cl)cc1)n1nnc2ccccc21,test_scaffolds
CSc1nsc(SC)c1NC(=O)N1CCCC1,test_scaffolds
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
O=C(NCc1cccnc1)c1cc2ccccc2oc1=O,test_scaffolds
COc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1OC,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)c1C,test_scaffolds
COc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)cc1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cccc(F)c3)CC2=O)cc1,test_scaffolds
NC1=NC(c2ccccc2)N(c2ccccc2Cl)C(N)=N1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1,test_scaffolds
COc1ccc2c(c1OC)C(=O)OC2Nc1nc2c(s1)CCCC2,test_scaffolds
CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2,test_scaffolds
COc1ccc(CC(=O)N2CCN(c3ccccc3OC)CC2)cc1,test_scaffolds
CSc1nnc(-c2ccc(C(F)(F)F)nc2C)o1,test_scaffolds
Cc1nc(C(F)(F)F)ccc1C(=O)NCCc1cccs1,test_scaffolds
COC(=O)c1sccc1Oc1nccc(C(F)(F)F)n1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1Cl,test_scaffolds
COC(=O)c1ccc(CSc2ccccc2N)o1,test_scaffolds
N#Cc1c(-c2cccs2)cc(C2CC2)nc1SCC(N)=O,test_scaffolds
Nc1nonc1-n1nnc(C(=O)N2CCOCC2)c1-c1ccccc1,test_scaffolds
O=c1c2ccccc2nnn1CSc1ccc2ccccc2n1,test_scaffolds
O=C(Nc1cccnc1)OCCN1CCOC1=O,test_scaffolds
COc1ccc(C(=O)N2CCCc3ccccc32)cc1OC,test_scaffolds
O=C(Nc1ccc(OCc2ccccc2)cc1)N1CCOCC1,test_scaffolds
COc1cccc(OC)c1C(=O)Nc1nnc(C)s1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(Br)cc2)s1,test_scaffolds
Cc1cc(C)cc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)c1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COc1cccc(OC)c1C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(c1ccco1)N1CCN(C(=O)c2ccccc2F)CC1,test_scaffolds
CC1=C(C(=O)OC2CCCCC2)C(c2cccc(O)c2)NC(=O)N1,test_scaffolds
CC(=O)Nc1nc(-c2ccc(Cl)cc2)c(C)s1,test_scaffolds
COC(=O)c1cc(=O)n2c(c1C(=O)c1ccc(Cl)cc1)SCC2,test_scaffolds
CC(C)(C)c1nnc(NC(=O)c2cccs2)s1,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ccccc2C#N)nc1=O,test_scaffolds
Cc1cc(C)cc(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1,test_scaffolds
CCC(Sc1ccccn1)C(=O)Nc1ccc(Cl)cn1,test_scaffolds
CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
Cc1ccc(F)c(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)c1,test_scaffolds
CC(=O)Oc1ccc2nc(-c3ccco3)oc(=O)c2c1,test_scaffolds
Cc1ccc(C)c(OCC(=O)N2CCC(C)CC2)c1,test_scaffolds
CC1=C(C(=O)Nc2ccccc2)C(c2ccccn2)n2nnnc2N1,test_scaffolds
Cc1nc2ccccc2n1CCC(O)c1ccccc1,test_scaffolds
Cc1oc2ccccc2c1-c1cn2c(n1)SCC2,test_scaffolds
O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccco1,test_scaffolds
COC(=O)C1=C(C)NC(=O)NC1c1ccsc1,test_scaffolds
O=C1c2ccccc2S(=O)(=O)N1CC(O)COc1ccccc1,test_scaffolds
COc1cc(C(=O)Oc2ccc(C#N)cc2)cc(OC)c1OC,test_scaffolds
Cc1cc(NCc2ccccc2)nc(N2CCOCC2)n1,test_scaffolds
CC(=O)Nc1nc(C)c(-c2cn3ccccc3n2)s1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1,test_scaffolds
COc1cccc(Cl)c1-c1nc(N)nc(N)n1,test_scaffolds
COc1cccc(OC)c1C(=O)Nc1nnc(CC(C)C)s1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1OC,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2nnc(CC(C)C)s2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1C,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(CC(C)C)s2)c1,test_scaffolds
CC(C)(C)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCC(C)(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(C)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COc1cc(SC)ccc1C(=O)Nc1nnc(C(F)(F)F)s1,test_scaffolds
CCC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCCC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
O=S(=O)(c1ccc(F)c(Cl)c1)N1CCCC1,test_scaffolds
O=S(=O)(c1ccc(Cl)c(C(F)(F)F)c1)N1CCCC1,test_scaffolds
O=S(=O)(c1c(Cl)cccc1Cl)N1CCCC1,test_scaffolds
Cc1cc(C)c(C#N)c(Sc2ccccc2N)n1,test_scaffolds
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc2ccccc2c1,test_scaffolds
COc1cc(NC(=O)c2ccc(Cl)cc2)nc(OC)n1,test_scaffolds
COc1cc(NC(=O)c2cccc(Br)c2)nc(OC)n1,test_scaffolds
O=S1(=O)N=C(OCc2ccccc2)c2ccccc21,test_scaffolds
CCOC(=O)Cn1c(-c2c(Cl)cccc2Cl)noc1=O,test_scaffolds
CCOC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2=O,test_scaffolds
N#Cc1c(NC(=O)c2cnccn2)sc2c1CCC2,test_scaffolds
CN(C)C(=O)Oc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
OCc1nc(-c2ccc(Cl)c(Cl)c2)cs1,test_scaffolds
OCc1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1,test_scaffolds
COc1cccc(OC)c1C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
OCc1nc(-c2ccc(C(F)(F)F)cc2)cs1,test_scaffolds
O=C(NCc1ccccc1Cl)c1ccc2nnsc2c1,test_scaffolds
Cn1cnnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C,test_scaffolds
Cc1cc(NC(=O)Nc2cnccc2C(F)(F)F)no1,test_scaffolds
COc1cc2c(cc1OC)C(C(C)C(C)=O)=NCC2,test_scaffolds
Cn1nc(C(F)(F)F)cc1C(=O)NCc1cccnc1,test_scaffolds
CCc1nnc2c3c4c(sc3nc(C)n12)CCC4,test_scaffolds
O=C(NC(Oc1ccccc1)C(Cl)(Cl)Cl)c1cccnc1,test_scaffolds
Cc1cc(C)cc(NC(=O)CC2Sc3ccccc3NC2=O)c1,test_scaffolds
Cc1ccccc1C(=O)Nc1ccc(C(=O)Nc2nccs2)cc1,test_scaffolds
COCc1cc(C)nc2sc(C(=O)OC)c(N)c12,test_scaffolds
C=CCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CCCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
C=C(C)Cn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
C=CCn1c(N2CCC(C(N)=O)CC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
C=CCn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
COc1cc(Cl)c(S(=O)(=O)N2CCCC2)cc1Cl,test_scaffolds
COc1nc2c(c(-c3ccco3)c1C#N)Cc1cc(NC(C)=O)ccc1-2,test_scaffolds
COc1ccc(Br)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCOc1ccc(Br)cc1S(=O)(=O)N1CCCC1,test_scaffolds
COc1cc(C)ccc1S(=O)(=O)N1CCCC1,test_scaffolds
CCOC(=O)C1OC(c2ccccc2)OC1C(=O)OCC,test_scaffolds
O=c1c(=Cc2ccco2)sc2nc3ccccc3n12,test_scaffolds
COc1ccccc1N(CC(=O)NCC1CCCO1)S(C)(=O)=O,test_scaffolds
CC(C(=O)NCc1ccco1)N(c1ccccc1)S(C)(=O)=O,test_scaffolds
COc1ccccc1N(CC(=O)NCc1ccco1)S(C)(=O)=O,test_scaffolds
O=S(=O)(Nc1nccs1)c1ccc(-n2cccc2)cc1,test_scaffolds
CCOC(=O)c1cnc2cc(Cl)c(F)cc2c1OCC,test_scaffolds
COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
CCc1nnc2n1N=C(c1ccc(Cl)cc1)CS2,test_scaffolds
Cc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)cc1C,test_scaffolds
Cc1cccc(NC(=O)CC2Sc3ccccc3NC2=O)c1,test_scaffolds
Cc1nn(-c2ccccc2)c2[nH]c3ccccc3c(=O)c12,test_scaffolds
CCOC(=O)CC1=Nn2c(nnc2-c2cccs2)SC1,test_scaffolds
Cc1nnc2n1N=C(c1ccc(CC(C)C)cc1)C(C)S2,test_scaffolds
COC(=O)c1sc(-c2ccccc2)cc1NC(=O)CC#N,test_scaffolds
Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc21,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(Cl)cc2)c(C(F)(F)F)n1,test_scaffolds
CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C,test_scaffolds
COc1ccc(CCNc2ncnc3ccccc23)cc1OC,test_scaffolds
CS(=O)(=O)Nc1cc(-c2ccccc2)sc1C(N)=O,test_scaffolds
COC(=O)c1sc(-c2ccc(F)cc2)cc1N,test_scaffolds
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccnc1,test_scaffolds
O=c1c2ccccc2nc2c3cnn(-c4ccccc4)c3ncn12,test_scaffolds
COc1ccc(C=c2sc3nncn3c2=O)cc1,test_scaffolds
CSc1ccccc1NC(=O)c1cnc(N)nc1C(F)(F)F,test_scaffolds
Nc1ncc(C(=O)Nc2ccc(F)cc2F)c(C(F)(F)F)n1,test_scaffolds
Nc1ncc(C(=O)Nc2ccccc2F)c(C(F)(F)F)n1,test_scaffolds
Nc1ncc(C(=O)Nc2cccc(F)c2)c(C(F)(F)F)n1,test_scaffolds
Nc1ncc(C(=O)Nc2c(F)cccc2F)c(C(F)(F)F)n1,test_scaffolds
COC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1,test_scaffolds
Cc1csc2c(N3CCN(C(=O)NC(C)(C)C)CC3)ncnc12,test_scaffolds
CCOC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1,test_scaffolds
N#Cc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
O=C(CC1Sc2ccccc2NC1=O)Nc1ccccc1,test_scaffolds
O=C(CC1Sc2ccccc2NC1=O)Nc1ccc(F)cc1,test_scaffolds
CCc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
O=C(CC1Sc2ccccc2NC1=O)Nc1ccccc1F,test_scaffolds
CC1(C)CC(=O)c2ccc(OCC(=O)Nc3ccccc3)cc2O1,test_scaffolds
COc1cccc(NC(=O)CC2Sc3ccccc3NC2=O)c1,test_scaffolds
COc1ccc(CCNC(=O)C2CCCO2)cc1OC,test_scaffolds
COc1ccccc1C1CCN(C(=O)c2ccc(F)cc2)CC1,test_scaffolds
COc1ccccc1C1CCN(C(=O)c2ccccc2C)CC1,test_scaffolds
COc1ccc(C(=O)N2CCC(c3ccccc3OC)CC2)cc1,test_scaffolds
COc1ccccc1C1CCN(C(=O)c2ccc(N)cc2)CC1,test_scaffolds
Fc1ccc(-c2csc3ncnc(NCc4cccnc4)c23)cc1,test_scaffolds
COc1cc(NC(=O)c2ccccc2F)nc(OC)n1,test_scaffolds
Cc1cc(C(F)(F)F)c2c(N)c(C#N)sc2n1,test_scaffolds
COC(=O)c1sc2nc(C)cc(C(F)(F)F)c2c1N,test_scaffolds
Cc1cc(C)c2nc(NC(=O)c3ccco3)sc2c1,test_scaffolds
Cc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
COC(=O)CCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,test_scaffolds
COC(=O)c1cccnc1Sc1ccc(C)cc1,test_scaffolds
CN1CC(c2ccccc2)Oc2ccccc2C1=O,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3cccc(OC)c3)CC2=O)cc1,test_scaffolds
Cn1c(=O)c2c(nc3oc(-c4ccc(F)cc4)cn32)n(C)c1=O,test_scaffolds
CCC1(c2cccc(OC)c2)CCCCN(C)C1=O,test_scaffolds
Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc23)cc1,test_scaffolds
O=C(Nc1cc(Cl)ccc1O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
COc1ccc(-c2noc(-c3ccco3)n2)cc1OC,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,test_scaffolds
Fc1ccc2[nH]cc(-c3nnnn3-c3ccccc3)c2c1,test_scaffolds
COCc1cc(C)nc2sc(C(N)=O)c(N)c12,test_scaffolds
Cc1nc(NCc2ccco2)c2c3c(sc2n1)CCC3,test_scaffolds
CCc1ccc(NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,test_scaffolds
CCCC(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1,test_scaffolds
Cc1ccc2[nH]cc(-c3nnnn3-c3ccccc3)c2c1,test_scaffolds
c1cnc(Nc2nc(-c3cccs3)cs2)nc1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3ccc(Cl)cc3)CC2=O)cc1,test_scaffolds
Cn1c(=O)c2c(ncn2CC(O)CNc2ccc(F)cc2)n(C)c1=O,test_scaffolds
Cc1ccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,test_scaffolds
Cc1ccnc(Nc2nc(-c3ccncc3)cs2)c1,test_scaffolds
Cc1ccc2c(c1)C(C)(C)C1(CCCC(=O)N1)N2C,test_scaffolds
O=C(Cn1nnc(N2CCCC2)n1)c1ccc(Cl)cc1,test_scaffolds
O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cnccn1,test_scaffolds
c1ccc2c(Oc3ccc4c(c3)OCO4)nncc2c1,test_scaffolds
O=S(=O)(NCC1CCCO1)c1cccc2cccnc12,test_scaffolds
Nc1nc(N)nc(-c2ccccc2C(F)(F)F)n1,test_scaffolds
COc1cc(C(=O)Nc2cccc(O)c2)c2ccccc2n1,test_scaffolds
O=C(c1cc2sc3ccccc3c2s1)N1CCOCC1,test_scaffolds
CC(=O)Nc1nc(NC(C)=O)nc(-c2ccccc2C(F)(F)F)n1,test_scaffolds
CCC(=O)Nc1nc(NC(=O)CC)nc(-c2ccccc2C)n1,test_scaffolds
CC(=O)Nc1nc(NC(C)=O)nc(-c2ccccc2C)n1,test_scaffolds
COc1cccc(Cl)c1-c1nc(NC(C)=O)nc(NC(C)=O)n1,test_scaffolds
COc1cc2c(cc1OC)C(C(CCC(C)C)C(N)=O)=NC(C)(C)C2,test_scaffolds
CSc1ncc(C#N)c2nc(-c3ccc(Cl)cc3)nn12,test_scaffolds
CSc1ncc(C#N)c2nc(-c3ccc(N(C)C)cc3)nn12,test_scaffolds
O=c1ncn(Cc2cccs2)cc1-c1ccccc1,test_scaffolds
CN1c2ccccc2C(=O)NC1c1cc(Br)cs1,test_scaffolds
O=C1NC(c2cc(Br)cs2)Nc2ccccc21,test_scaffolds
CC1(C)CC(=O)c2c(n[nH]c2-c2ccc(O)cc2)C1,test_scaffolds
CN(C)c1ccc(-c2[nH]nc3c2C(=O)CC(C)(C)C3)cc1,test_scaffolds
COC(=O)c1cc(COc2ccc3ccc(=O)oc3c2)c(C)o1,test_scaffolds
O=S(=O)(NCC1CC1)c1cc(Cl)cc(Cl)c1,test_scaffolds
Cc1cc(S(=O)(=O)NCC2CC2)c(C)cc1Cl,test_scaffolds
O=S(=O)(NCC1CC1)c1ccc(F)c(Cl)c1,test_scaffolds
Cc1cc(S(=O)(=O)n2cccc2)c(Cl)cc1Cl,test_scaffolds
Cc1cc(S(=O)(=O)n2cccc2)c(C)cc1Cl,test_scaffolds
COC(=O)c1sccc1OC(=O)c1c(F)cccc1F,test_scaffolds
CN(C)C(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
CCN(CC)C(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,test_scaffolds
CS(=O)(=O)NCCc1nc(-c2ccccc2)cs1,test_scaffolds
Oc1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1,test_scaffolds
O=C(Nc1ccccc1Cl)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3cccc(O)c3)CC2=O)cc1,test_scaffolds
CC(=O)c1ccn(S(=O)(=O)c2ccc(Cl)cc2)c1,test_scaffolds
CCOC(=O)c1sc2nc(C)c(Cl)c(C)c2c1N,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
Cc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)cc1Cl,test_scaffolds
CCc1ccc(C2=Nn3c(C)nnc3SC2)cc1,test_scaffolds
CCN(CC)S(=O)(=O)c1cccc2cccnc12,test_scaffolds
CC(C)(C)NS(=O)(=O)c1cccc2cccnc12,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCc1ccncc1,test_scaffolds
CCCn1c(NCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
Clc1cncc(Oc2ccc(-n3cccc3)cn2)c1,test_scaffolds
CSc1nc(=O)c2cccnc2n1-c1ccc(C)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1ccco1,test_scaffolds
Cn1cnc2c1c(=O)n(CC=Cc1ccccc1)c(=O)n2C,test_scaffolds
Cc1ccccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C,test_scaffolds
Cn1c(=O)c2c(nc(Oc3ccccc3)n2C)n(C)c1=O,test_scaffolds
COC(=O)c1sc2nc(C(F)(F)F)cc(C)c2c1N,test_scaffolds
Cc1cc2c(N)c(C(N)=O)sc2nc1-c1ccc(F)cc1,test_scaffolds
Cc1cccc(C(=O)Nc2nc3ccc(C)cc3c(=O)[nH]2)c1,test_scaffolds
COc1cccc(OC)c1C(=O)Nc1nnc(C(F)(F)F)s1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1c(F)cccc1F,test_scaffolds
Cc1nnc(SCC(=O)Nc2cccc(Cl)c2)n(N)c1=O,test_scaffolds
CCc1c(-c2ccccc2)oc2nc3c(c(=O)n(C)c(=O)n3C)n12,test_scaffolds
CSc1nc(SC)c(C#N)c(-c2ccco2)n1,test_scaffolds
COCc1cc(C)nc2sc(C(=O)N3CCOCC3)c(N)c12,test_scaffolds
Cc1cc(NC(=O)C2CC(=O)OC2c2ccccc2)no1,test_scaffolds
O=C(NCC1CCCO1)Nc1cccc(Cl)c1,test_scaffolds
O=C(Nc1cccc2cccnc12)c1cc2ccccc2oc1=O,test_scaffolds
COc1ccc2oc(-c3ccccc3)c(C(=O)N3CCOCC3)c2c1,test_scaffolds
Cc1cccc(NC(=O)CC2Sc3ccccc3NC2=O)c1C,test_scaffolds
O=C(Nc1nc2nccc(-c3ccccc3)n2n1)c1ccccc1,test_scaffolds
O=C(Nc1nc2nccc(-c3ccccc3)n2n1)c1ccc(F)cc1,test_scaffolds
O=C(Nc1nc2nccc(-c3ccccc3)n2n1)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(C(=O)Nc2nc3nccc(-c4ccccc4)n3n2)cc1,test_scaffolds
COc1ccccc1C(=O)Nc1nc2nccc(-c3ccccc3)n2n1,test_scaffolds
O=C(Nc1nc2nccc(-c3ccccc3)n2n1)c1ccco1,test_scaffolds
COC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12,test_scaffolds
COC(=O)c1scc(S(C)(=O)=O)c1-n1cccc1,test_scaffolds
CCCS(=O)(=O)c1csc(C(=O)OC)c1-n1cccc1,test_scaffolds
COC(=O)c1scc(S(=O)(=O)C(C)(C)C)c1-n1cccc1,test_scaffolds
COC(=O)c1scc(S(=O)(=O)C(C)C)c1-n1cccc1,test_scaffolds
Cn1c(=O)c2c(nc(Oc3ccc(F)cc3)n2C)n(C)c1=O,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(C)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(Cl)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(Cl)c2Cl)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(Cl)ccc2Cl)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)s1,test_scaffolds
CCOC(=O)c1cnc2c(OC)cccc2c1NCC(C)O,test_scaffolds
CCc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1,test_scaffolds
O=C(CSc1nc2ccccc2o1)Nc1ccc2c(c1)OCO2,test_scaffolds
O=C(CSc1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCO2,test_scaffolds
CCc1nnc2n1N=C(c1ccc(Br)cc1)CS2,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CCC(=O)NCc1ccccc1,test_scaffolds
Cc1sc2ncnc(SCC(=O)Nc3ccccc3)c2c1C,test_scaffolds
O=C(CC1(O)C(=O)Nc2ccc(F)cc21)c1cccs1,test_scaffolds
COc1ccc(OCc2nc3ccccc3[nH]2)cc1,test_scaffolds
Cc1noc(N)c1C(=O)Nc1ccc(OC(F)(F)Cl)cc1,test_scaffolds
Cc1noc(N)c1C(=O)Nc1ccc(OC(F)(F)F)cc1,test_scaffolds
CC(=O)Nc1nonc1-n1nnc(C(=O)NCc2ccccc2)c1C,test_scaffolds
O=C(c1cc2ccccc2oc1=O)N1CCN(c2ccccc2)CC1,test_scaffolds
Cn1c(=O)c2c(-c3ccccc3)n3ncccc3c2n(C)c1=O,test_scaffolds
Cc1cc(C)n(C(=O)CCC(=O)n2nc(C)cc2C)n1,test_scaffolds
O=C1c2ccccc2-c2nc3ncnn3c(-c3ccc4c(c3)OCO4)c21,test_scaffolds
O=C(NCCc1cccs1)c1ccccc1Cl,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3ccccc3)CC2=O)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1cnc2ccccc2c1,test_scaffolds
CCc1cccc(C)c1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
COc1ccc(CC(=O)NCc2cccc(Cl)c2)cc1OC,test_scaffolds
O=C1CCc2nc3sc4c(c3c(=O)n2N1)CCCC4,test_scaffolds
Cn1cc(-c2ccccc2C(N)=O)c(=O)c2ccccc21,test_scaffolds
CN(C)S(=O)(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1,test_scaffolds
O=C1Nc2ccc(Br)cc2C12OCCCO2,test_scaffolds
NS(=O)(=O)c1cccc(C(=O)N2CCCc3ccccc32)c1,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(COc3ccccc3)s2)cc1,test_scaffolds
O=C(Cc1cc2ccccc2o1)NCc1ccc(F)cc1,test_scaffolds
Cc1ccc(-n2sc(=O)n(Cc3ccc(F)cc3)c2=O)cc1,test_scaffolds
CCOc1cc(C#N)c(NC(=O)C2CCCCC2)cc1OCC,test_scaffolds
CC12CCC(CN(C(=O)N3CCOCC3)C1)C2(C)C,test_scaffolds
N#CC1c2ccccc2C=CN1C(=O)c1ccccc1F,test_scaffolds
N#CC1c2ccccc2C=CN1C(=O)c1ccc(F)cc1,test_scaffolds
Cc1nc2ccccc2c(=O)n1CC(=O)NCc1ccccc1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)NCc1ccccc1,test_scaffolds
O=C(CSc1nc2ccccc2[nH]1)N1CCc2ccccc21,test_scaffolds
CCOC(=O)c1nnn(-c2nc(OCC)nc(N(C)C)n2)c1C,test_scaffolds
CCn1c(NCC(O)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
CCn1c(N2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
CCn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
COc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1,test_scaffolds
CCN(CC)C(=O)Oc1ccc(Cl)c2cccnc12,test_scaffolds
CN(C)C(=O)Oc1ccc(Cl)c2cccnc12,test_scaffolds
COc1ccc2oc(=O)c(C(=O)NCc3cccnc3)cc2c1,test_scaffolds
C=CCc1cccc2cc(C(=O)N3CCCCCC3)c(=O)oc12,test_scaffolds
O=C(c1oc2ccccc2c1-n1cccc1)C1CC1,test_scaffolds
Cc1cc(SCc2ncon2)c(Cl)cc1Cl,test_scaffolds
Cc1cc(SCc2ncon2)c(C)cc1Cl,test_scaffolds
Cc1cc(C)c2nc(NC(=O)c3ccncc3)sc2c1,test_scaffolds
Cc1nnsc1-c1nc(CSc2ccc(Cl)cc2)no1,test_scaffolds
O=C1CCCc2nn(-c3ccccc3)c(-c3ccc(O)cc3)c21,test_scaffolds
Cc1nn(-c2ccccn2)c2c1-c1nc(N)ncc1CC2,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)NCc1ccc(F)cc1,test_scaffolds
COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cccnn23)cc1,test_scaffolds
O=C(NCc1ccc(-c2csnn2)cc1)c1cccs1,test_scaffolds
CN(C)C(=O)Oc1c(Br)cc(Cl)c2cccnc12,test_scaffolds
OCc1nnc2n1N=C(c1ccc(Cl)cc1)CS2,test_scaffolds
CN(C)C(=O)Oc1c(Cl)cc(Cl)c2cccnc12,test_scaffolds
Cc1ccc2c(c1)C(O)(CC(=O)c1cccs1)C(=O)N2,test_scaffolds
Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2N)o1,test_scaffolds
COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,test_scaffolds
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,test_scaffolds
O=C(Nc1nccs1)c1ccc(-c2csnn2)cc1,test_scaffolds
CC12CCC(c3nc4ccccc4n3C1=O)C2(C)C,test_scaffolds
Cc1ccc(OCC(=O)Nc2nnc(C(C)C)s2)c(C)c1,test_scaffolds
O=C(Nc1ccccc1)c1ncoc1-c1ccccc1,test_scaffolds
c1ccc(SCc2ccc(-c3csnn3)cc2)nc1,test_scaffolds
Cn1cnnc1SCc1ccc(-c2csnn2)cc1,test_scaffolds
Cc1nc(C)c(-c2ccn(S(=O)(=O)c3ccc(Cl)cc3)n2)o1,test_scaffolds
Cc1nc(C)c(-c2ccn(S(=O)(=O)c3ccccc3Cl)n2)o1,test_scaffolds
COC(=O)c1cc2c(s1)-c1cc(Cl)ccc1S(=O)(=O)C2,test_scaffolds
Cc1cc(C)n2nc(SCc3nc4ccccc4[nH]3)nc2n1,test_scaffolds
COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccc(OC)cc1,test_scaffolds
CCOC(=O)c1cnc2ccc(C(F)(F)F)cn2c1=O,test_scaffolds
Nc1nccc(-c2ccc(-c3cccs3)s2)n1,test_scaffolds
Cc1noc(N)c1C(=O)Nc1ccc(C(C)(C)C)cc1,test_scaffolds
COC(=O)C1C(=O)Oc2ccc3ccccc3c2C1C1CCOC1=O,test_scaffolds
Cc1nc2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2o1,test_scaffolds
CC(=O)Nc1nc2c(s1)C(=O)CC(c1ccccc1)C2,test_scaffolds
CCC(=O)Nc1nc2c(s1)C(=O)CC(c1ccccc1)C2,test_scaffolds
CN(c1ccccc1)c1nc(N2CCCC2)nc(-n2ccnc2)n1,test_scaffolds
O=C(CC1Sc2ccccc2NC1=O)Nc1ccccc1Cl,test_scaffolds
Cc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)cc1,test_scaffolds
Cc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)cc1,test_scaffolds
O=C(CC1Sc2ccccc2NC1=O)Nc1ccc(O)cc1,test_scaffolds
Cc1nc2sc(C(=O)NC(C)(C)C)c(N)c2c(C)c1C,test_scaffolds
CCCN(CCC)S(=O)(=O)c1ccc(OC)c2ncccc12,test_scaffolds
O=c1n(-c2cccc(Cl)c2)c(=O)n2n1CCC2,test_scaffolds
COC(=O)Cn1c(-c2ccccc2F)nc2ccccc2c1=O,test_scaffolds
CCOC(=O)c1sc2nc(C)nc(N3CCCC3)c2c1C,test_scaffolds
Cn1c(=O)n(C)c2cc(CN3C(=O)OC(C)(C)C3(C)O)ccc21,test_scaffolds
CSc1ccc(Cl)cc1NC(=O)c1c(C)noc1C,test_scaffolds
O=C1CC(c2ccsc2)Sc2ccccc2N1,test_scaffolds
Cc1cc(C2CC(=O)Nc3ccccc3S2)c(C)s1,test_scaffolds
COc1ccc(C2(C(=O)NC(C)(C)CO)CCCC2)cc1OC,test_scaffolds
O=C(c1ccccc1)C1CCN(C(=O)C2CCC2)CC1,test_scaffolds
COc1cc(Cl)c(NC(=O)c2c(C)noc2C)c(OC)c1,test_scaffolds
Cn1c(=O)c2c(nc(N3CCCCC3)n2C)n(C)c1=O,test_scaffolds
c1ccn(-c2nonc2-c2nnc(-c3nonc3-n3cccc3)o2)c1,test_scaffolds
O=S(=O)(Cc1ccccc1Cl)N1CCCCC1,test_scaffolds
O=C1NCCN1CCNS(=O)(=O)c1ccc2ccccc2c1,test_scaffolds
O=C(NCCc1ccc(Cl)cc1)C1CCCO1,test_scaffolds
NS(=O)(=O)c1ccc(-c2ccc(-n3cnnn3)cc2)cc1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(C)c(C)c3)CC2=O)cc1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3Cl)CC2=O)cc1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
CCc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1,test_scaffolds
Cc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
CCn1c(NCc2nc3ccccc3n2C)nc2ccccc21,test_scaffolds
CCNS(=O)(=O)c1ccc(OC)c2ncccc12,test_scaffolds
COC(=O)c1cccn1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CC1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,test_scaffolds
COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)ccc1OC)C2,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(C(C)(C)C)cc1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccccc1OC(F)(F)F,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(C(F)(F)F)cc1Cl,test_scaffolds
CCC1(CC)C(=O)C(C)(C)C(=O)OC1c1ccccn1,test_scaffolds
CC(C)(C)c1ccc(C(=O)N2CCOCC2)s1,test_scaffolds
COc1ccc(NC(=O)C2CCCCC2)c(OC)c1,test_scaffolds
CCc1nnc(NC(=O)c2c(C)cc(C)cc2C)s1,test_scaffolds
Cc1cc(S(=O)(=O)NC2CC2)ccc1-n1cnnn1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccccc2Cl)s1,test_scaffolds
CC(C)c1nnc(NC(=O)COc2ccc(Cl)cc2)s1,test_scaffolds
CCc1noc(N)c1C(=O)Nc1ccc(C)c(Cl)c1,test_scaffolds
Cc1noc(C)c1C(=O)Oc1cccc2cccnc12,test_scaffolds
CCc1noc(N)c1C(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
CCOC(=O)CN1c2ccccc2NC(=O)CC1C,test_scaffolds
NC(=O)c1sc2nc(-c3ccccc3)ccc2c1N,test_scaffolds
Cc1cc(C)n(C(=O)CSc2nc(C)c(C)cc2C#N)n1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1cccc(Br)c1,test_scaffolds
Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1C(=O)N1CCCC1,test_scaffolds
N#CCc1nc(-c2ccc(C(F)(F)F)cc2)cs1,test_scaffolds
Cc1onc(-c2ccccc2)c1-c1csc(CC#N)n1,test_scaffolds
N#CCc1nc(-c2ccc(OC(F)F)cc2)cs1,test_scaffolds
O=C(c1cc2ccccc2oc1=O)N1CCCCCC1,test_scaffolds
Cc1n[nH]c(=O)nc1Nc1c(C)n(C)n(-c2ccccc2)c1=O,test_scaffolds
O=S1(=O)N=C(NCc2ccco2)c2ccccc21,test_scaffolds
N#Cc1c[nH]c2ccc(NC(=O)c3cccs3)cc12,test_scaffolds
COC(=O)c1cc(S(=O)(=O)N2CCOCC2)oc1C,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1,test_scaffolds
COC(=O)c1cc(S(=O)(=O)N2CCCC2)oc1C,test_scaffolds
CCOC(=O)c1cc(C)nc(Sc2ccccc2)c1C#N,test_scaffolds
O=C(Nc1nnc(C2CCCCC2)s1)C1COc2ccccc2O1,test_scaffolds
CCSc1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1,test_scaffolds
COc1ccccc1C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1OC,test_scaffolds
O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1ccc(OCC(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1,test_scaffolds
Cc1cc(C)nc(SCc2ccc(C(=O)N3CCOCC3)cc2)n1,test_scaffolds
Nc1cc(N)nc(SCc2ccc(C(=O)N3CCOCC3)cc2)n1,test_scaffolds
O=C(c1ccc(CSc2ncccn2)cc1)N1CCOCC1,test_scaffolds
CC(C)Cc1ccc(-c2cc(N)c(C(N)=O)s2)cc1,test_scaffolds
Cc1cc(C)nc(NC(=O)c2c(-c3ccccc3Cl)noc2C)n1,test_scaffolds
O=C1Nc2cc(C(F)(F)F)ccc2Oc2ccsc21,test_scaffolds
CCOC(=O)Nc1sc2c(c1C(=O)OCC)CCC2,test_scaffolds
Cn1ncc(Br)c1NC(=O)c1ccco1,test_scaffolds
O=C1CC(c2ccc(S(=O)(=O)N3CCCC3)cc2)CN1,test_scaffolds
CCOc1ccc(-n2cnnn2)cc1S(=O)(=O)N1CCOCC1,test_scaffolds
O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc(-n2cnnn2)cc1,test_scaffolds
CC(=O)Nc1cc(-c2ccc(C(C)(C)C)cc2)sc1C(N)=O,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1,test_scaffolds
Cc1cc(C)n2c(SCc3c(C)noc3C)nnc2n1,test_scaffolds
NC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccco1,test_scaffolds
Cn1c(=O)c2c(ncn2CC(=O)NCc2cccnc2)n(C)c1=O,test_scaffolds
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccncc2)n(C)c1=O,test_scaffolds
O=C(Nc1cccnc1)C1c2ccccc2Oc2ccccc21,test_scaffolds
CC(C)n1c(Oc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
Cn1c(=O)c2c(nc(Oc3ccc(F)cc3Cl)n2C)n(C)c1=O,test_scaffolds
COC(=O)Nc1c(C)nc2n(C)c3ccccc3n12,test_scaffolds
Cc1nc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2C)cs1,test_scaffolds
Cc1c(NC(=O)c2ccco2)cccc1-c1nc2ncccc2o1,test_scaffolds
CCc1noc(N)c1C(=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cccc(C)c3C)CC2=O)cc1,test_scaffolds
COc1ccccc1CNS(=O)(=O)c1cccc2cccnc12,test_scaffolds
Cc1nn(-c2nc3ccccc3[nH]2)c(N)c1-c1ccccc1,test_scaffolds
COc1ccc(OCc2nc3ccccc3n2C)cc1,test_scaffolds
Cc1cc(COC(=O)Nc2ccc(Cl)cc2)no1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)cc1C,test_scaffolds
Oc1ccc(-n2nnnc2SCc2cc(F)cc(F)c2)cc1,test_scaffolds
COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCC1CC1,test_scaffolds
COc1ccc(-n2nnnc2-c2c[nH]c3ccc(F)cc23)cc1,test_scaffolds
O=C(Nc1nc2ccsc2c(=O)s1)c1cccs1,test_scaffolds
CCn1c(NCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
Nc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1,test_scaffolds
CC(C)Cn1c(NCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
COc1cccc(C2(O)CCSc3ccccc32)c1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)NC2Cc3ccccc3C2)n1C,test_scaffolds
CCOC(=O)c1nc(COc2ccccc2Cl)no1,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
Clc1ccc(C2=Nn3cnnc3SC2)cc1,test_scaffolds
COC(=O)C1OC(c2ccccc2)OC1C(=O)OC,test_scaffolds
Cc1c(C#N)c(NC(=O)c2cccs2)n(CC2CC2)c1C,test_scaffolds
CSc1nnc(-c2csc(C)n2)n1-c1cccc(F)c1,test_scaffolds
Cc1nnc(NC(=O)c2cc(Cl)ccc2Cl)s1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(Br)cc2F)s1,test_scaffolds
Cc1nc(-c2nnc(SCc3ccc(Cl)cc3)o2)cs1,test_scaffolds
Cc1nc(-c2nnc(SCc3ccccc3Cl)o2)cs1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(OC)c2)s1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,test_scaffolds
CCn1nc(C)cc1-c1nnc(-c2ccccc2Cl)o1,test_scaffolds
Nc1ccc(S(=O)(=O)N=c2[nH]ccs2)cc1,test_scaffolds
CSc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
COc1cc2c(cc1OC)C(C(C)C)=NC(C)(C)C2,test_scaffolds
O=C(CCn1c(=O)oc2ccccc21)Oc1cccc(Cl)c1,test_scaffolds
Cc1c(C(=O)Oc2ccc(Cl)cc2)n(C)oc1=O,test_scaffolds
Cc1c(C(=O)Oc2cc(Cl)cc(Cl)c2)n(C)oc1=O,test_scaffolds
Cc1c(C(=O)Oc2cccc(C(F)(F)F)c2)n(C)oc1=O,test_scaffolds
CN(c1cccc2cccnc12)S(=O)(=O)c1ccccc1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1cc(-c2onc(C)c2C(=O)Oc2ccc(Cl)cc2)no1,test_scaffolds
Cc1ccc(OCC(=O)Nc2nnc(C)s2)c(C)c1,test_scaffolds
COC(=O)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
Cc1cc(-c2nnnn2-c2ccc(C(F)(F)F)cc2)no1,test_scaffolds
Cc1cc(-c2nnnn2-c2cc(Cl)cc(Cl)c2)no1,test_scaffolds
Cc1ccccc1N1CC(C(=O)Nc2ccc(F)cc2)CC1=O,test_scaffolds
CCN(CC)c1cc(C)nc(NCc2ccccc2)n1,test_scaffolds
Nc1ccc2nn(-c3cccc4ccccc34)nc2c1,test_scaffolds
COc1ccc(NC(=O)c2ccco2)c2ccccc12,test_scaffolds
CCn1nc(-c2cccs2)cc1C(=O)Nc1ccccc1,test_scaffolds
COCc1nc2sc(C(=O)OC)c(N)c2cc1C(=O)OC,test_scaffolds
CCOC(=O)c1cc2c(N)c(C(=O)OCC)sc2nc1C,test_scaffolds
OC(Cc1ccc2ccccc2n1)C(Cl)(Cl)Cl,test_scaffolds
Cc1ccc(-c2csc(-c3cc(C)on3)n2)cc1,test_scaffolds
O=C(Nc1nncs1)c1ccccc1Br,test_scaffolds
COc1ccc(-c2csc(-c3cc(C)on3)n2)cc1,test_scaffolds
Cc1cc(NC(=O)c2csc(-c3cc(C)on3)n2)no1,test_scaffolds
COC(=O)C(Cc1ccccc1)NC(=O)Nc1ccccc1,test_scaffolds
Cc1c(C(=O)N2CCCCC2)sc2nc(C(F)(F)F)nn12,test_scaffolds
Cc1c(-c2ccn[nH]2)sc2nc(C(F)(F)F)nn12,test_scaffolds
CCOC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cn2)n1,test_scaffolds
CCOc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
Cc1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
O=C(CSc1nc2ccccc2[nH]1)NCc1ccccc1,test_scaffolds
Cc1cc(SCc2ccccn2)c(C#N)c(C)n1,test_scaffolds
CNC(=O)c1sc2nc(-c3ccc(OC)c(OC)c3)ccc2c1N,test_scaffolds
COc1ccc(-c2ccc3c(N)c(C(C)=O)sc3n2)cc1,test_scaffolds
CCOC(=O)c1csc(Cn2nc(C)c(Br)c2C)n1,test_scaffolds
NS(=O)(=O)c1ccc(Sc2ccccc2)s1,test_scaffolds
O=S(=O)(c1ccc(-c2ccccn2)s1)N1CCCCC1,test_scaffolds
Cc1cc(-c2ccccc2)nc(SCC(=O)N2CCCC2)n1,test_scaffolds
O=c1c(=Cc2ccccn2)sc2nc3ccccc3n12,test_scaffolds
CCc1nc2sc3c(c2c2nnc(C)n12)CCC3,test_scaffolds
O=c1c2cc(Br)ccc2nc2n1CCCCC2,test_scaffolds
Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccco2)cc1,test_scaffolds
Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccco2)c1,test_scaffolds
Cc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccco1,test_scaffolds
COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccco2)cc1,test_scaffolds
O=C(Sc1ccc(Cl)cc1)N1CCOCC1,test_scaffolds
O=C(Sc1c(Cl)cccc1Cl)N1CCOCC1,test_scaffolds
O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccco1,test_scaffolds
COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)C1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(Cl)cc2)s1,test_scaffolds
CCOC(=O)c1sc2nc(C(C)=O)ccc2c1N,test_scaffolds
O=C(CSc1nc2ccccc2s1)N1CCOCC1,test_scaffolds
Nc1nonc1-c1nc2ccccc2n1Cc1ccncc1,test_scaffolds
O=C(NC(Nc1ncccn1)C(Cl)(Cl)Cl)c1ccco1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCc3cc(N)ccc32)cc1,test_scaffolds
CC1(C)Oc2ccc(NC(=O)c3ccco3)cc2O1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)C(C)C)c2)cs1,test_scaffolds
N#CC1c2ccccc2C=CN1C(=O)c1ccccc1,test_scaffolds
O=C1OCc2ccc(NC(=O)C3CCCCC3)cc21,test_scaffolds
O=C(CSc1nc2ncccc2[nH]1)Nc1ccc(F)cc1F,test_scaffolds
COc1ccc(C(=O)Oc2ccc(C(C)=O)cc2OC)cc1,test_scaffolds
CCc1ccc(S(=O)(=O)N2CCCC2C(=O)OC)cc1,test_scaffolds
NC(=O)Cc1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
O=C(c1ccsc1)N1CC=C(c2ccccc2)CC1,test_scaffolds
NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,test_scaffolds
O=S(=O)(Cc1ccc(Cl)cc1)NCc1cccnc1,test_scaffolds
Nc1ccc2c(c1)nc(-c1ccccc1)c1cc(N)ccc12,test_scaffolds
O=C(NCc1nc2ccccc2s1)c1cc(F)cc2c1OCOC2,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2cc(C)nn2C(C)(C)C)CC1,test_scaffolds
COc1ccc(CCNC(=O)C2COc3ccccc3O2)cc1OC,test_scaffolds
O=C(NCCc1ccccc1)C1COc2ccccc2O1,test_scaffolds
Cc1cc(C)c2c(=O)n(C(=O)c3ccccc3)sc2n1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2CO)cc1,test_scaffolds
CCc1ccc(NC(=O)COC(=O)c2cccs2)cc1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)c2cccs2)c(C)c1,test_scaffolds
Cc1cccc(NC(=O)COC(=O)c2cccs2)c1C,test_scaffolds
CCc1cccc(CC)c1NC(=O)COC(=O)c1cccs1,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1ccccc1Cl,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1ccc(F)cc1,test_scaffolds
CCOc1ccccc1NC(=O)COC(=O)c1cccs1,test_scaffolds
Cc1cc(S(=O)(=O)NC2CCCCNC2=O)c(C(F)(F)F)o1,test_scaffolds
O=C(COc1ccccc1)Nc1ccc2c(c1)OCC1CCCN21,test_scaffolds
CCOC(=O)c1cnc2c(CC)cccc2c1NCC(C)O,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1ccc(Cl)cc1,test_scaffolds
CCc1ccccc1NC(=O)COC(=O)c1cccs1,test_scaffolds
CC(C)c1ccccc1NC(=O)COC(=O)c1cccs1,test_scaffolds
COC(=O)CNC(=O)c1cccnc1Sc1ccc(Cl)cc1,test_scaffolds
COC(=O)CNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
NC(=O)c1cccnc1Sc1ccc(Cl)cc1,test_scaffolds
Cc1onc2c(=O)n(-c3ccccc3)nc(-c3ccccc3)c12,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1ccccc1,test_scaffolds
CC(=O)c1sc2nc(-c3ccccc3)nc(C)c2c1N,test_scaffolds
O=C(CCOc1ccccc1)Nc1ccccc1F,test_scaffolds
CCc1cccc(C)c1NC(=O)CCOc1ccccc1,test_scaffolds
COc1ccc(NC(=O)CCOc2ccccc2)c(OC)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
COC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1,test_scaffolds
COC(=O)c1ccccc1NC(=O)CCOc1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)CCOc1ccccc1,test_scaffolds
Cc1cccc(NC(=O)CCOc2ccccc2)c1,test_scaffolds
COc1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
CCOc1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
COc1ccc(CCNC(=O)c2cc3ccccc3o2)cc1OC,test_scaffolds
O=C(NCCc1ccccc1)c1cc2ccccc2o1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(Cl)cc1,test_scaffolds
Cn1c(=O)c2c(nc(NCC(O)c3ccccc3)n2C)n(C)c1=O,test_scaffolds
CSc1ncnc2c1ncn2CC(=O)Nc1ccc(C)c(C)c1,test_scaffolds
O=C(CCNc1ccc(F)c(Cl)c1)c1ccco1,test_scaffolds
CCN(CC)C(=O)CSc1nnc2nnc3cc(OC)ccc3n12,test_scaffolds
CCN(CC)C(=O)CSc1nnc2nnc3ccccc3n12,test_scaffolds
CCN(CC)C(=O)CSc1nnc2nnc3cc(C)ccc3n12,test_scaffolds
O=C(Nc1ccccc1)Nc1ccccc1C(=O)N1CCOCC1,test_scaffolds
COC(=O)Nc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
Cc1cc(-n2ccnc2)n2c(nc3ccccc32)c1C#N,test_scaffolds
COc1ccccc1C1CCN(C(=O)c2ccccc2)CC1,test_scaffolds
N#Cc1c2c(c(-n3ccnc3)n3c1nc1ccccc13)CCC2,test_scaffolds
O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCc1ccco1,test_scaffolds
CC12CCC(C1)C(C)(C)C2NS(=O)(=O)c1ccc(C#N)cc1,test_scaffolds
Cc1ccc(OC(=O)CCC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
O=C(CCC(=O)Oc1ccccc1F)Nc1ccc(Cl)cc1,test_scaffolds
CC1(C(=O)N2CCCCC2)CCC(C(=O)N2CCCCC2)C1(C)C,test_scaffolds
CS(=NS(=O)(=O)c1ccccc1)c1ccccc1,test_scaffolds
CCOC(=O)c1cnc2ccc(OCC)cc2c1Cl,test_scaffolds
O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccco1,test_scaffolds
COc1ccc(CCNC(=O)Nc2cccc(F)c2)cc1OC,test_scaffolds
COc1ccc(CCNC(=O)Nc2cccc(F)c2)cc1,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccc(C)cc2)cc1OC,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccc(F)cc2)cc1OC,test_scaffolds
COc1ccc(CCNC(=O)Nc2cccc(OC)c2)cc1,test_scaffolds
COc1ccc(CCNC(=O)Nc2cccc(C)c2)cc1OC,test_scaffolds
COC(=O)c1c(NC(=O)CSc2ccccn2)sc2c1CCC2,test_scaffolds
Cc1ccnc(NC(=O)CSc2ccccn2)c1,test_scaffolds
O=c1cnn2c(=O)c(=Cc3cccs3)sc2n1,test_scaffolds
O=C(NCc1ccco1)c1cncc(Br)c1,test_scaffolds
O=S(=O)(c1cccc(C(F)(F)F)c1)n1cccc1,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)n1cccc1,test_scaffolds
Cc1cc(OCC(=O)Nc2nnc(C(C)C)s2)ccc1Cl,test_scaffolds
O=C(c1cccs1)N1CCc2ccccc2C1c1ccncc1,test_scaffolds
Cn1cc(Cl)c(C(=O)N2CCc3ccccc3C2)n1,test_scaffolds
O=c1c(-c2ccc3c(c2)OCCCO3)coc2ccc(F)cc12,test_scaffolds
Cc1nnsc1C(=O)Nc1cccc(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)c2snnc2C)cc1Cl,test_scaffolds
Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1,test_scaffolds
COc1ccc(S(=O)(=O)N(C)C)c2cccnc12,test_scaffolds
Nc1nc(Cn2c(=O)oc3ccccc32)nc(N2CCOCC2)n1,test_scaffolds
Cc1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1,test_scaffolds
CCOC(=O)CN(C)c1nc(-c2ccccc2)cs1,test_scaffolds
CCOC(=O)c1cnc2ccc(OC)cc2c1Cl,test_scaffolds
CCOC(=O)c1cnc2cc(OC)ccc2c1Cl,test_scaffolds
Cc1onc(-c2c(Cl)cccc2Cl)c1-c1ncnn1C,test_scaffolds
Cn1nccc1C(=O)NCCN1C(=O)OC2(CCCCC2)C1(C)O,test_scaffolds
CCC1(C)OC(=O)N(CCNC(=O)c2ccnn2C)C1(C)O,test_scaffolds
Cn1nccc1C(=O)NCCN1C(=O)OC(C)(C)C1(C)O,test_scaffolds
CC(=O)C(C#N)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCCCC2,test_scaffolds
CC(=O)C(C#N)c1nc(-c2ccc(Cl)c(C)c2)cs1,test_scaffolds
COc1ccc(S(=O)(=O)NCCC(C)C)c2cccnc12,test_scaffolds
Cc1ccc(SCC(=O)Nc2cc(C)on2)cc1,test_scaffolds
O=C(COc1ccccc1Br)N1CCCCC1,test_scaffolds
Cc1nnc(NC(=O)C(C)Oc2ccc(Cl)cc2C)s1,test_scaffolds
Cc1cc(C)c(C(=O)Nc2nnc(C)s2)c(C)c1,test_scaffolds
Cc1nnc(NC(=O)COc2ccc(Cl)c(C)c2)s1,test_scaffolds
Cc1nnc(NC(=O)COc2cc(C)c(Cl)c(C)c2)s1,test_scaffolds
Cc1nnc(NC(=O)COc2cccc(Cl)c2)s1,test_scaffolds
Cc1ccc(OCC(=O)Nc2nnc(C)s2)c(C(C)(C)C)c1,test_scaffolds
Cc1nnc(NC(=O)COc2ccccc2C(C)(C)C)s1,test_scaffolds
CCOc1ccccc1OCC(=O)Nc1nnc(C)s1,test_scaffolds
CC(=O)Nc1nnc(CCCn2c(=O)oc3ccccc32)s1,test_scaffolds
O=C(c1cccc(C(=O)N2CCCCC2)c1F)N1CCCCC1,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(Br)cc2)s1,test_scaffolds
CCCc1ccc(OCC(=O)Nc2nnc(CC)s2)cc1,test_scaffolds
CCc1nnc(NC(=O)COc2ccccc2Br)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2cccc(Br)c2)s1,test_scaffolds
CCOc1ccccc1OCC(=O)Nc1nnc(C(C)C)s1,test_scaffolds
Cc1cc(Cl)ccc1OCC(=O)Nc1nnc(C(C)C)s1,test_scaffolds
O=C(c1ccc(C(=O)N2CCCC2)cc1)N1CCCC1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCC(=O)Oc2ccc(C)cc2)c1,test_scaffolds
Cc1ccc(OC(=O)CCC(=O)Nc2cccc(C#N)c2)cc1,test_scaffolds
Cc1ccc(OC(=O)CCC(=O)Nc2ccc(C(N)=O)cc2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCC(=O)Oc2ccc(C)cc2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCC(=O)Oc2ccc(C)cc2)cc1,test_scaffolds
COc1ccccc1OC(=O)c1cc(OC)c(OC)c(OC)c1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)C(C)C)n2)cc1,test_scaffolds
CCOC(=O)Nc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
Cc1c(Cc2ccccc2)sc(NC(=O)c2ccco2)c1C(N)=O,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1,test_scaffolds
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1,test_scaffolds
Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,test_scaffolds
COc1ccc(C(=O)Nc2cc(OC)nc(OC)n2)cc1,test_scaffolds
CCOc1ccc(-c2csc(NC(C)=O)n2)cc1,test_scaffolds
CCOc1ccc(-c2csc(NC(=O)CC)n2)cc1,test_scaffolds
CCOc1ccc(-c2csc(NC(=O)C(C)C)n2)cc1,test_scaffolds
COc1ccc(NC(=O)CCC(=O)Oc2ccc(C)cc2)cc1,test_scaffolds
O=S(=O)(Nc1ccc(-c2cnco2)cc1)c1ccccc1,test_scaffolds
[H]N=c1scc(-c2ccc(C)cc2)n1-c1ccccc1,test_scaffolds
[H]N=c1scc(-c2ccc(C)cc2)n1-c1ccc(OC)cc1,test_scaffolds
CNc1ccc(Cl)cc1C(=O)Nc1nnc(C)s1,test_scaffolds
O=c1c2ccccc2nc2n1CCN2Cc1ccccc1,test_scaffolds
CS(=O)(=O)c1ccc2nc(NC(=O)c3ccncc3)sc2c1,test_scaffolds
CC1=C(C(=O)Nc2ccccc2)C(c2cccs2)n2ncnc2N1,test_scaffolds
CCc1cccc(OCC(=O)Nc2nnc(CC)s2)c1,test_scaffolds
Cc1cc(=O)oc2cc(OC(C)C(=O)NC3CCCC3)ccc12,test_scaffolds
CC(NC(=O)CSc1nc2ccccc2[nH]1)c1ccccc1,test_scaffolds
O=C(NCc1ccco1)Nc1cccc2ccccc12,test_scaffolds
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)C(=O)OC3)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,test_scaffolds
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)c1ccsc1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)Nc1cn(C)nc1C,test_scaffolds
O=c1[nH]nc(-c2ccc(F)cc2)cc1Cc1ccncc1,test_scaffolds
Cc1ccc(NC(=O)c2c(C)noc2C)cc1NS(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)c2snnc2C)cc1NS(C)(=O)=O,test_scaffolds
COC(=O)c1sccc1NC(=O)Nc1cc(C)oc1C(F)(F)F,test_scaffolds
Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)c(C)o1,test_scaffolds
O=c1oc2cccnc2n1CCS(=O)(=O)c1ccc(F)cc1,test_scaffolds
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)COC,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1,test_scaffolds
CCOc1ccc(-c2csc(NC(=O)COC)n2)cc1,test_scaffolds
COCc1nnc(NC(=O)COc2cccc(C)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccc(C)cc2)s1,test_scaffolds
COCc1nnc(NC(=O)COc2ccc(OC)cc2)s1,test_scaffolds
Cc1ccc(C(C)C)c(OCC(=O)Nc2nncs2)c1,test_scaffolds
COCc1nnc(NC(=O)COc2cc(C)ccc2C(C)C)s1,test_scaffolds
CCc1ccc(OCC(=O)Nc2nnc(COC)s2)cc1,test_scaffolds
COCc1nnc(NC(=O)COc2ccc(Cl)cc2Cl)s1,test_scaffolds
COCc1nnc(NC(=O)COc2ccc(Cl)c(C)c2)s1,test_scaffolds
COCc1nnc(NC(=O)COc2ccc(C(C)C)cc2)s1,test_scaffolds
COCc1nnc(NC(=O)COc2ccccc2C(C)(C)C)s1,test_scaffolds
COCc1nnc(NC(=O)COc2ccc(C(C)(C)C)cc2)s1,test_scaffolds
COCc1nnc(NC(=O)COc2c(C)cccc2C)s1,test_scaffolds
COc1ccccc1OCC(=O)Nc1nncs1,test_scaffolds
Cc1ccc(C)c(OCC(=O)Nc2nncs2)c1,test_scaffolds
CC(C)c1ccccc1OCC(=O)Nc1nncs1,test_scaffolds
COCc1nnc(NC(=O)COc2ccccc2C(C)C)s1,test_scaffolds
Cc1ccc(C)c(OCC(=O)Nc2nncs2)c1C,test_scaffolds
CCCc1nnc(NC(=O)COc2c(C)ccc(C)c2C)s1,test_scaffolds
COCc1nnc(NC(=O)COc2cccc(C(C)C)c2)s1,test_scaffolds
CC(=O)c1cc(C)ccc1OC(=O)c1ccncc1,test_scaffolds
CCCc1nnc(NC(=O)c2c(OC)cccc2OC)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1,test_scaffolds
COCc1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)s1,test_scaffolds
COCc1nnc(NC(=O)c2ccc(OC)cc2)s1,test_scaffolds
COCc1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1,test_scaffolds
COCc1nnc(NC(=O)c2ccc(Cl)cc2)s1,test_scaffolds
COCc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1,test_scaffolds
CCCC1=C(C(=O)OCC)C(c2cccnc2)n2ncnc2N1,test_scaffolds
CC(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
O=C(Cc1ccccc1)Nc1nnc(C2CCCO2)s1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1,test_scaffolds
COCC(=O)Nc1nc(-c2ccccc2)c(C)s1,test_scaffolds
O=C(Nc1nnc(C2CCCO2)s1)c1cccs1,test_scaffolds
COCc1nnc(NC(=O)c2cccc(OC)c2)s1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(C3CCCO3)s2)c1,test_scaffolds
CCOC(=O)c1sc(S(C)=O)c2c1CCc1conc1-2,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1ccccc1C(F)(F)F,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1ccccc1F,test_scaffolds
O=S(=O)(c1ccccc1)n1ccc(-c2ccc3c(c2)CCO3)n1,test_scaffolds
COc1ccc(CCNc2nc(C)cc(C)n2)cc1OC,test_scaffolds
NS(=O)(=O)c1ccc2nc(NC(=O)C3CCCO3)sc2c1,test_scaffolds
CNS(=O)(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1,test_scaffolds
O=C(Nc1ccccc1C(=O)Nc1ccc(F)cc1)c1ccco1,test_scaffolds
CC(C)C(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
COc1ccc(-c2csc(NC(=O)C(C)C)n2)cc1,test_scaffolds
O=C(Nc1nnc(C2CCCO2)s1)c1ccccc1,test_scaffolds
O=C(NCCc1ccccc1)NCCc1ccccc1,test_scaffolds
Cc1cc(=O)oc2cc(OC(C)C(=O)NCc3ccccc3)ccc12,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cc2Cl)nc1=O,test_scaffolds
COc1ccc(NC(=O)CSc2nc(=O)c(C)n[nH]2)cc1Cl,test_scaffolds
CC(=O)c1cccc(NC(=O)CSc2nc(=O)c(C)n[nH]2)c1,test_scaffolds
CCOC(=O)CSc1nc(-c2ccccc2)cs1,test_scaffolds
CCOc1ccccc1-c1csc(NC(C)=O)n1,test_scaffolds
Cn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccco1,test_scaffolds
c1ccc(-c2cc(-c3cn4cccnc4n3)on2)cc1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(OC)cc2)s1,test_scaffolds
COc1ccc(OCC(O)CNC(=O)c2cccs2)cc1,test_scaffolds
COc1ccc(OCC(O)CNC(=O)c2sccc2Cl)cc1,test_scaffolds
CCOC(=O)N1CCC(NC(=O)Nc2ccc3c(c2)CCO3)CC1,test_scaffolds
COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccc(F)cc1,test_scaffolds
O=C(Nc1cccc(Cl)c1)c1c[nH]c2c(ccc3ccccc32)c1=O,test_scaffolds
CS(=O)(=O)c1ccc2nc(NC(=O)N3CCOCC3)sc2c1,test_scaffolds
O=S(=O)(N=c1ccc2ccccc2[nH]1)c1ccccc1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N=c2ccc3ccccc3[nH]2)cc1,test_scaffolds
O=C(Nc1nc2ccccc2s1)N1CCOCC1,test_scaffolds
Cc1cccc2sc(NC(=O)N3CCOCC3)nc12,test_scaffolds
O=C(Nc1cccc2ccccc12)N1CCOCC1,test_scaffolds
O=C(Oc1cccc2ccccc12)N1CCOCC1,test_scaffolds
O=C(Nc1ccccc1OC(=O)N1CCOCC1)N1CCOCC1,test_scaffolds
O=C(NCC(O)c1ccccc1)Nc1ccccc1,test_scaffolds
O=C(NCC(O)c1ccccc1)Nc1ccc(F)cc1,test_scaffolds
Cc1cc(C)cc(NC(=O)NCC(O)c2ccccc2)c1,test_scaffolds
O=C(NCC(O)c1ccccc1)Nc1cccc(C(F)(F)F)c1,test_scaffolds
CCOC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CCOC(=O)c1cnc2cc(Cl)c(F)cc2c1Cl,test_scaffolds
Cn1cnc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)c1,test_scaffolds
COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
N#Cc1ccc(S(=O)(=O)N=c2ccc3ccccc3[nH]2)cc1,test_scaffolds
Cc1ccc(-n2nnnc2-c2c[nH]c3cc(Cl)c(F)cc23)cc1,test_scaffolds
CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1,test_scaffolds
O=S(=O)(c1cccc2nonc12)N1CCC2(CC1)OCCO2,test_scaffolds
O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1,test_scaffolds
CCOC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,test_scaffolds
CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
COC(=O)c1sccc1Oc1nc(C)cc(C)n1,test_scaffolds
Cc1ccc2oc(=O)n(CCc3noc(-c4ccccc4)n3)c2c1,test_scaffolds
c1ccc(N2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1,test_scaffolds
CCOC(=O)Cc1csc(NC(=O)Nc2cccs2)n1,test_scaffolds
O=C(Nc1nnc(C2CC2)s1)c1cccs1,test_scaffolds
Cc1onc(-c2ccccc2)c1NC(=O)Nc1nnc(C2CC2)s1,test_scaffolds
O=C1NCCN1CCN1C(=O)c2ccccc2NC1c1cccs1,test_scaffolds
OC(COC1=NCNc2cc(Cl)ccc21)c1ccc(F)cc1,test_scaffolds
Cc1ccc(C(O)COC2=NCNc3cc(Cl)ccc32)cc1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1nc2ccc(Cl)cc2s1,test_scaffolds
O=C(c1ccc2c(c1)OCCCO2)N1CCCCC1,test_scaffolds
CCCc1cnc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)nc1,test_scaffolds
Cc1noc(C)c1CSc1n[nH]c(=O)n1Cc1ccco1,test_scaffolds
Cc1noc(C)c1C(=O)n1ccc(-c2cccs2)n1,test_scaffolds
Cc1cc2c(NC(=O)Nc3ccc(F)cc3)cccc2nn1,test_scaffolds
Cc1cc2c(NC(=O)Nc3ccccc3)cccc2nn1,test_scaffolds
COc1cc(N)ccc1-c1cc2ccccc2oc1=O,test_scaffolds
Cn1nc(-c2ccccc2)cc1NC(=O)Nc1cccs1,test_scaffolds
COc1ccc(-n2nnnc2-c2c[nH]c3ccc(C)cc23)cc1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,test_scaffolds
CC(=O)Nc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
CCOC(=O)N1CCC(NC(=O)c2ccco2)CC1,test_scaffolds
O=C(Nc1ccccc1)N1CCN(c2ncccn2)CC1,test_scaffolds
COc1ccccc1NC(=O)N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1cc(C)cc(NC(=O)N2CCN(c3ncccn3)CC2)c1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCc1ccc(C)n1C,test_scaffolds
Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(C#N)cc2)cc1,test_scaffolds
CCOC(=O)c1cn2nc(Oc3cccc(F)c3)ccc2n1,test_scaffolds
CCOC(=O)c1cn2nc(Oc3ccc(C#N)cc3)ccc2n1,test_scaffolds
CCOC(=O)c1cn2nc(Oc3ccccc3)ccc2n1,test_scaffolds
CCOC(=O)c1cn2nc(Oc3ccc(NC(C)=O)cc3)ccc2n1,test_scaffolds
CCOC(=O)c1cn2nc(Oc3ccc(C(=O)OC)cc3)ccc2n1,test_scaffolds
CCOC(=O)c1cn2nc(N3CCCCC3)ccc2n1,test_scaffolds
Cn1c(=O)c2c(nc(NCCc3ccc(O)cc3)n2C)n(C)c1=O,test_scaffolds
CCOC(=O)c1cnn(C(=O)Cc2ccsc2)c1N,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1ncoc1-c1ccccc1,test_scaffolds
O=C(NC1CCCCC1)C1c2ccccc2C(=O)N1Cc1ccco1,test_scaffolds
CC1CCc2c(sc(NC(=O)CSc3nccn3C)c2C#N)C1,test_scaffolds
Cc1nc(-c2cccc(Br)c2)cs1,test_scaffolds
Cc1cc(C)c2c(n1)sc1c(N3CCOCC3)ncnc12,test_scaffolds
Cn1c(=O)c2c(nc(Oc3ccccc3Cl)n2C)n(C)c1=O,test_scaffolds
O=C(Nc1csc2ccccc12)N1CCOCC1,test_scaffolds
O=C(CN1CCc2ccccc21)N1CCc2ccccc21,test_scaffolds
N#Cc1c(-c2cccnc2)c2c([nH]c1=O)-c1ccccc1SC2,test_scaffolds
N#Cc1cnc(N2CCN(c3ccccc3)CC2)nc1N,test_scaffolds
O=C(Oc1cc(=O)oc2c1c(=O)n1c3c(cccc23)CC1)c1ccco1,test_scaffolds
N#Cc1cnc(Sc2nc3ccccc3s2)nc1N,test_scaffolds
NC(=O)Cn1nc2sc3ccccc3n2c(=O)c1=O,test_scaffolds
CCOC(=O)Cn1nc2sc3ccccc3n2c(=O)c1=O,test_scaffolds
C=CCn1nc2sc3ccccc3n2c(=O)c1=O,test_scaffolds
CCOC(=O)N1CCc2c(sc3ncn(CC(N)=O)c(=O)c23)C1,test_scaffolds
c1csc(-c2nnc3n2-c2ccccc2SC3)c1,test_scaffolds
CCOC(=O)N1CCc2c(sc3ncn(C)c(=O)c23)C1,test_scaffolds
CCOC(=O)c1c(S(C)=O)nc2ccc(Cl)cc2c1Cl,test_scaffolds
CCOC(=O)c1c(S(C)=O)nc2c(Cl)cccc2c1Cl,test_scaffolds
O=C(Nc1ccn(C2CC(O)C(CO)O2)c(=O)n1)c1ccccc1,test_scaffolds
N#Cc1cc(Oc2cccnc2)c(Oc2cccnc2)cc1C#N,test_scaffolds
O=C(NC1CCN(C(=O)c2ccco2)CC1)C1CCCCC1,test_scaffolds
O=C(Cc1ccccc1)NC1CCN(C(=O)C2CCC2)CC1,test_scaffolds
O=C(c1ccc(Cl)cc1)n1c(=O)oc2ccccc21,test_scaffolds
O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCC1,test_scaffolds
COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(OC)c(OC)c1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(F)c(Cl)c1,test_scaffolds
Cc1cc(C(=O)NCc2ccco2)nn1C(C)(C)C,test_scaffolds
O=C1CC(c2ccco2)Sc2nc3ccccc3n21,test_scaffolds
COC(=O)C=c1sc2nc3cc(Cl)c(Cl)cc3n2c1=O,test_scaffolds
O=C(Cc1ccc(O)cc1)Nc1ccc2c(c1)CCC2,test_scaffolds
Cc1ccc(Oc2c(CO)c(C(F)(F)F)nn2C)cc1,test_scaffolds
Cc1nn2c(N)c(C#N)cnc2c1-c1cccc(C(F)(F)F)c1,test_scaffolds
COC(=O)c1nn(-c2ccccc2)c(=O)cc1Oc1ccccc1,test_scaffolds
OCc1cccnc1Sc1ccc(Br)cc1,test_scaffolds
OCc1cccnc1Sc1ccccc1Cl,test_scaffolds
OCc1cccnc1Sc1ccc(Cl)cc1,test_scaffolds
CC(=O)NS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1ccc(Cl)cc1,test_scaffolds
Cn1nc(C(F)(F)F)c(CO)c1Oc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1ccccc1,test_scaffolds
Cn1nc(C(F)(F)F)c(CO)c1Oc1ccccc1,test_scaffolds
CCOC(=O)c1noc(C)c1C(=O)Nc1ccc(F)cc1,test_scaffolds
CCOC(=O)c1noc(C)c1C(=O)Nc1ccc(Cl)cc1,test_scaffolds
CCOC(=O)c1noc(C)c1C(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
Cc1nc(-c2ccc(Br)cc2)c(C)s1,test_scaffolds
CCOC(=O)c1noc(C)c1C(=O)Nc1cccc(F)c1,test_scaffolds
Cc1csc(-c2cn(C(C)C)c(=O)n(Cc3ccccc3)c2=O)n1,test_scaffolds
Cn1c(=O)c(-c2nc(C(C)(C)C)cs2)cn(-c2ccccc2)c1=O,test_scaffolds
COc1cc(C(F)(F)F)nc2ccc(C)c(N)c12,test_scaffolds
COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccco4)cc3n2)cc1,test_scaffolds
O=C(CSc1ccccc1)N1CCC(n2cccc2)CC1,test_scaffolds
Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1ccco1,test_scaffolds
Cc1cc2nc(-c3ccccn3)cc(C(F)(F)F)n2n1,test_scaffolds
CCCS(=O)(=O)c1cnc(C2COc3ccccc3O2)nc1N,test_scaffolds
COC(=O)c1ccccc1NC(=O)COC(=O)c1ccn(C)n1,test_scaffolds
COc1ccc(NC(=O)Nc2ccc3nonc3c2)cc1,test_scaffolds
N#Cc1cnc(C2COc3ccccc3O2)nc1N,test_scaffolds
O=C(NCCc1ccccc1)c1ccc2snnc2c1,test_scaffolds
Oc1ccc(-n2nnnc2SCc2c(F)cccc2Cl)cc1,test_scaffolds
COC(=O)CSc1ccnc2cc(Cl)ccc12,test_scaffolds
Cc1cc(S(=O)(=O)n2nnc3ccccc32)ccc1Cl,test_scaffolds
c1cnc2sc3c(N4CCOCC4)ncnc3c2c1,test_scaffolds
O=S(=O)(c1ccc(Br)cc1)N1CCCC1,test_scaffolds
N#Cc1ccccc1CSc1nnnn1-c1ccccc1,test_scaffolds
CN1C(=O)CC(c2ccsc2)Sc2ccccc21,test_scaffolds
Cc1ccc(-n2nc3ccc(NC(=O)c4ccco4)cc3n2)cc1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(=O)c1c(-c2ccc(C)cc2)c2ccccc2[nH]c1=O,test_scaffolds
O=c1[nH]nc(CSc2ccc(Cl)cc2)n1-c1ccccc1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)N3CCOCC3)n2)cc1,test_scaffolds
COc1cc(CO)c(C2(CO)CCCC2)cc1OC,test_scaffolds
CC(=O)Oc1ccc(Br)c2cccnc12,test_scaffolds
CC(=O)Nc1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
CC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1,test_scaffolds
O=C(NCc1ccccc1)c1nc[nH]c1C(=O)NCc1ccccc1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1,test_scaffolds
O=C(Nc1nncs1)c1ccc(Cl)c(Cl)c1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(C)c(C)c2)s1,test_scaffolds
COc1ccc(C(=O)n2c(=O)oc3ccccc32)cc1,test_scaffolds
CC(=O)Nc1nc(-c2ccc(C(C)C)cc2)cs1,test_scaffolds
CCSc1nnc(NC(=O)c2ccccc2Br)s1,test_scaffolds
CCSc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
COc1ccc(Cl)cc1C(=O)Nc1nnc(C)s1,test_scaffolds
COc1ccc(Cl)cc1C(=O)Nc1nncs1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1,test_scaffolds
CCOc1ccc2nc(NC(=O)c3ccncc3)sc2c1,test_scaffolds
COc1ccc2nc(NC(=O)c3ccncc3)sc2c1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,test_scaffolds
OCc1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
O=C(NCc1ccco1)c1ccc(C#CC2(O)CCCCC2)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1,test_scaffolds
O=C(Oc1ccc(-n2cnnn2)cc1)N1CCOCC1,test_scaffolds
Fc1cccc(Cn2nnc(-c3ccc4c(c3)OCO4)n2)c1,test_scaffolds
COc1ccc2oc(-c3ccc4c(c3)OCCO4)cc(=O)c2c1,test_scaffolds
COc1ccc2c(=O)c(-c3ccc4c(c3)OCCCO4)coc2c1,test_scaffolds
COC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)C1,test_scaffolds
COC(=O)C1=C(C)N(c2cccc(Br)c2)C(=O)C1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccc(C)cc2)CC1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2C)CC1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)s1,test_scaffolds
O=c1cc(-c2ccc3c(c2)OCCO3)oc2ccccc12,test_scaffolds
Cc1ccc(S(=O)(=O)c2nc(C)oc2NCc2ccco2)cc1,test_scaffolds
CCC(=O)Nc1ccc(-c2csc(NC(=O)CC)n2)cc1,test_scaffolds
CCOc1ccc(S(=O)(=O)Nc2ccncc2)c2ccccc12,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCOC2C(Cl)(Cl)Cl)cc1,test_scaffolds
COc1ccc(NC(=O)Nc2nc3c(s2)CCCC3)cc1,test_scaffolds
CS(=O)(=O)c1ccc2nc(NC(=O)C3CC3)sc2c1,test_scaffolds
CCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CC(C)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
C=C(C)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
Cc1cc2ncn(CC(O)COCc3ccccc3)c2cc1C,test_scaffolds
Cc1cccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,test_scaffolds
Cc1cc(C)nc(SCC(=O)N2CCCCC2)n1,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nc1=O,test_scaffolds
CC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12,test_scaffolds
COc1ccc(C2CC(=O)c3sc(NC(C)=O)nc3C2)cc1,test_scaffolds
Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccco1,test_scaffolds
Cc1cccc(OCC(=O)N2CCN(C(=O)c3ccncc3)CC2)c1,test_scaffolds
CCOC(=O)Cc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
O=C(COc1ccc(Cl)cc1)N1CCCCC1,test_scaffolds
COc1cc(NC(=O)c2ccc(F)cc2)nc(OC)n1,test_scaffolds
Cn1nccc1C(=O)Nc1ccc(OC(=O)c2ccnn2C)cc1,test_scaffolds
CC1=C(C(=O)OC2CCCCC2)C(c2ccc(O)cc2)NC(=O)N1,test_scaffolds
Cc1c(NC(=O)COc2ccccc2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
O=C(NCc1cccnc1)C1c2ccccc2Oc2ccccc21,test_scaffolds
O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCC1,test_scaffolds
CC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1,test_scaffolds
CC1=C(C(=O)OC(C)C)C(c2ccsc2)NC(=O)N1C,test_scaffolds
CC1CCN(C(=O)c2cccc(C(=O)N3CCC(C)CC3)c2)CC1,test_scaffolds
CC1CCCCN1C(=O)c1cccc(C(=O)N2CCCCC2C)c1,test_scaffolds
Cc1nccn1-c1c2c(c(C#N)c3nc4ccccc4n13)CCC2,test_scaffolds
Cc1cc(-n2ccnc2C)n2c(nc3ccccc32)c1C#N,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)c(C)c1,test_scaffolds
Cc1ccnc(NS(=O)(=O)Cc2ccccc2)c1,test_scaffolds
O=S(=O)(Cc1ccccc1)NCc1cccnc1,test_scaffolds
CCN(CC)C(=O)c1sc2nc(C)cc(C)c2c1N,test_scaffolds
c1coc(CNc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)cc1C,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)cc1Cl,test_scaffolds
Cc1cc(-c2ccccc2)nc2cc(C(=O)Nc3cccc(O)c3)nn12,test_scaffolds
NC(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F,test_scaffolds
CC(C)NC(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F,test_scaffolds
NC(=O)c1nn2c(c1Cl)NC(c1ccco1)CC2C(F)(F)F,test_scaffolds
O=c1oc(-c2ccco2)nc2ccc(Br)cc12,test_scaffolds
CC(=O)N1CC2(NC(=O)c3ccccc3N2)c2ccccc21,test_scaffolds
O=C(Nc1cccnc1)C1(c2ccccc2)CCCC1,test_scaffolds
O=C(c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1nc2c(c(N3CCOCC3)n1)OCC(=O)N2,test_scaffolds
OCCc1c[nH]c2ccc(OCc3ccccc3)cc12,test_scaffolds
Cc1nc2cc(S(=O)(=O)N(C)C)ccc2n1-c1ccccc1,test_scaffolds
CC(=O)Nc1cccc2c1sc1nc3n(c(=O)c12)CCCCC3,test_scaffolds
CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)C1,test_scaffolds
CCOC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)C1,test_scaffolds
CCOC(=O)C1=C(C)N(c2ccc(OCC)cc2)C(=O)C1,test_scaffolds
CCOC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)C1,test_scaffolds
COC(=O)C1=C(C)N(c2ccc(C)c(Cl)c2)C(=O)C1,test_scaffolds
COC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)C1,test_scaffolds
COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)C1,test_scaffolds
COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)C(=O)C1,test_scaffolds
CCOC(=O)c1ccc(N2C(=O)CC(C(=O)OC)=C2C)cc1,test_scaffolds
COc1ccc(C(=O)n2c(=O)oc3ccc(Cl)cc32)cc1,test_scaffolds
CCN(CC)C(=O)CSc1nc2cc(Cl)ccc2o1,test_scaffolds
CN(C)C(=O)CSc1nc2ccc(Cl)cc2o1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OC)cc2)s1,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(CC)s2)cc1,test_scaffolds
CCc1nnc(NC(=O)c2cc(Cl)cc(Cl)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1,test_scaffolds
Cc1ccccc1C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2cccc(Cl)c2)s1,test_scaffolds
COc1ccccc1C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C)s2)cc1OC,test_scaffolds
CCc1cc(C(=O)Cn2cnc3ccccc32)c(O)cc1O,test_scaffolds
O=C(c1c(-c2ccccc2)oc2ccc(O)cc12)N1CCOCC1,test_scaffolds
COc1cc2c(cc1OC)C(CC(N)=O)=NC(C)(C)C2,test_scaffolds
CCN(CC)C(=O)Sc1cccc2cccnc12,test_scaffolds
Cc1nc2ccc3nc(NC(=O)c4cccs4)sc3c2s1,test_scaffolds
CCCc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)N1CCOCC1,test_scaffolds
COc1ccccc1-n1cnc2cc(NC(C)=O)ccc21,test_scaffolds
N#Cc1cn(CC(=O)N2CCCc3ccccc32)c2ccccc12,test_scaffolds
Cc1cc(C)cc(Nc2cc(C)nc3ncnn23)c1,test_scaffolds
O=C(Nc1nc2ccccc2s1)c1cc(=O)c2ccccc2o1,test_scaffolds
CCc1nnc(NC(=O)c2c(OC)cccc2OC)s1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)C2)cc1,test_scaffolds
O=c1c(=Cc2ccc(O)cc2)sc2n1CCCN=2,test_scaffolds
Nc1cnc2ccc3nn(-c4ccccc4)nc3c2n1,test_scaffolds
Nc1nc(N)nc(-c2ccc(Br)cc2)n1,test_scaffolds
Nc1c(Br)cc(Br)c2cccnc12,test_scaffolds
COC(=O)c1cccc(C(=O)Oc2ccc3ccccc3c2)n1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCn3c(nc4ccccc43)C2)cc1,test_scaffolds
CC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NC(C)(C)C)cc1,test_scaffolds
O=C(CSc1cccc2cccnc12)N1CCOCC1,test_scaffolds
O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCOCC1,test_scaffolds
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CC(N)=O,test_scaffolds
CC(C)CCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CCOC(=O)c1sc(NC(C)=O)nc1-c1ccccc1,test_scaffolds
CCOC(=O)c1sc(NC(=O)CC)nc1-c1ccccc1,test_scaffolds
CC(C)=CCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
Cn1c(NC(=O)c2ccc(F)cc2)nc2ccccc21,test_scaffolds
Cn1c(NC(=O)Cc2ccc(F)cc2)nc2ccccc21,test_scaffolds
CC(=O)Nc1cc2c(ccc3ccccc32)oc1=O,test_scaffolds
CN(C)c1nc(Nc2ccc(F)cc2)nc(-n2cccn2)n1,test_scaffolds
CCOC(=O)c1cc2c(ccc3ccccc32)oc1=O,test_scaffolds
Nc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1,test_scaffolds
Cn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1,test_scaffolds
O=C(NCC1CCCO1)C(Sc1ccccc1)c1ccccc1,test_scaffolds
O=c1c2c(nc3n1CCC3)sc1c(O)c(Br)ccc12,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccccc2OC)CC1,test_scaffolds
Cc1cc(Cl)ccc1OCC(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CCOC(=O)C1C(c2ccc(C)o2)NC(=O)NC1(O)C(F)(F)F,test_scaffolds
O=C(NCc1ccccc1)c1cc2ncc(Br)cn2n1,test_scaffolds
Cn1c(NCc2ccc3c(c2)OCO3)nc2ccccc21,test_scaffolds
COc1ccc2nc(C)n3c4ccccc4c(NC(C)=O)c3c2c1,test_scaffolds
Cn1ncc(Br)c1C(=O)N1CCCCC1,test_scaffolds
Cc1cc(-c2ccccc2)nc2cc(C(=O)Nc3ccc(O)cc3)nn12,test_scaffolds
c1ccc(-c2nnc(Cc3nnc(-c4ccccc4)o3)o2)cc1,test_scaffolds
CCN(CC)C(=O)Oc1ccnc2cc(Cl)ccc12,test_scaffolds
CN(C)C(=O)Oc1ccnc2cc(Cl)ccc12,test_scaffolds
O=S(=O)(c1ccccc1)n1nnc2ccccc21,test_scaffolds
O=C(Cc1ccccc1)Nc1c2c(nc3c1CCC3)CCCC2,test_scaffolds
O=C(Nc1c2c(nc3c1CCC3)CCCC2)c1ccccn1,test_scaffolds
O=C(N1CCCCC1)C(O)(c1ccccc1)c1ccccc1,test_scaffolds
CSc1ncc(F)c(=O)n1Cc1ccccc1,test_scaffolds
COCc1nnc(NC(=O)c2cccc(Cl)c2)s1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C(C)C)s2)c(OC)c1,test_scaffolds
COCc1nnc(NC(=O)c2ccc(OC)cc2OC)s1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(CC(C)(C)C)s2)cc1OC,test_scaffolds
CC(=O)Oc1ccc(C(=O)Nc2nnc(CC(C)(C)C)s2)cc1,test_scaffolds
COCc1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1,test_scaffolds
CCOc1ccccc1C(=O)Nc1nnc(COC)s1,test_scaffolds
COCc1nnc(NC(=O)c2cc(Cl)ccc2OC)s1,test_scaffolds
COc1cc(SC)ccc1C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
C=C(C)Cn1c(CNC(=O)Cc2ccccc2)nc2ccccc21,test_scaffolds
CC(NC(=O)Cc1ccccc1)c1nc2ccccc2n1C,test_scaffolds
CCn1c(C(C)NC(=O)Cc2ccccc2)nc2ccccc21,test_scaffolds
C=CCn1c(C(C)NC(=O)Cc2ccccc2)nc2ccccc21,test_scaffolds
COC(=O)c1cc(COc2ccc3c(C)cc(=O)oc3c2)c(C)o1,test_scaffolds
CC(NC(=O)Cc1ccccc1)c1nc2ccccc2[nH]1,test_scaffolds
CCC(=O)NCCc1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,test_scaffolds
CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
CC1CCN(C(=O)c2ccc(NC(=O)C3CCCO3)cc2)CC1,test_scaffolds
Cc1cc(NC(=O)CS(=O)(=O)c2c[nH]c3ccccc23)no1,test_scaffolds
COc1ccc(CC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1OC,test_scaffolds
Cc1nc(=O)c(-c2ccccc2)c(C)n1CC1CCCO1,test_scaffolds
C=CCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
O=C1CCCc2nn(-c3ccccc3)c(-c3ccccc3O)c21,test_scaffolds
COc1ccccc1OCc1nc2ccccc2[nH]1,test_scaffolds
COCc1cc(C)n(CC(=O)n2nc(C)cc2C)c(=O)c1C#N,test_scaffolds
COC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
CN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
NC(=O)CSc1nnc2scc(-c3ccc(Cl)cc3)n12,test_scaffolds
c1ccc(CCCc2nc(-c3ccccn3)no2)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)CSc2ncccn2)CC1,test_scaffolds
Cc1cc(C)nc(SCC(=O)N2CCC(C(N)=O)CC2)n1,test_scaffolds
O=C(OCCn1cncn1)c1cc2ccccc2oc1=O,test_scaffolds
CC(=O)C(C)n1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
Cc1cccc(C)c1NC(=O)CN1C(=O)c2cccc3cccc1c23,test_scaffolds
CC1CCN(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC1,test_scaffolds
O=C(Nc1ccc(N2CCOCC2)c2nonc12)C1CCCC1,test_scaffolds
Cc1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1nnc(-c2ccncc2)s1,test_scaffolds
CC12CCC(C(=O)N3CCOCC3)(OC1=O)C2(C)C,test_scaffolds
CC1Cc2ccccc2N1C(=O)C12CCC(C)(C(=O)O1)C2(C)C,test_scaffolds
Cn1cc(Cl)c(C(=O)N(Cc2ccccc2)c2ccccn2)n1,test_scaffolds
CCOc1ccccc1N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
COC(=O)c1sccc1NC(=O)c1cc2ccccc2c(=O)o1,test_scaffolds
NC(=O)c1ccc(-n2nnnc2SCc2ccc(F)cc2)cc1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NCc1ccccc1,test_scaffolds
CC(=O)Nc1ccc(Br)c2cccnc12,test_scaffolds
CCn1cc(Br)c(C(=O)NCc2ccco2)n1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1,test_scaffolds
Cc1ccnn2c(-c3ccccc3)c3c(=O)n(C)c(=O)n(C)c3c12,test_scaffolds
Cc1ccccc1N1CC(C(=O)Nc2ccc(Cl)cc2)CC1=O,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(Br)cc2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(Br)cc2)s1,test_scaffolds
CCOC(=O)Cc1nnc(NC(=O)c2cccc(C)c2)s1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1,test_scaffolds
O=C(Nc1cccc(F)c1)C1CC(=O)N(c2ccc(Cl)cc2)C1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(C)cc2)s1,test_scaffolds
Cc1c(C#N)c(=O)ncn1-c1ccc(Br)cc1,test_scaffolds
CC(C)n1c(Sc2nncn2C)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
O=C(c1ccn(C(=O)c2cccc(Cl)c2)n1)N1CCOCC1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2cccc(C)c2)cc1,test_scaffolds
O=c1c(=Cc2cccc3ccccc23)sc2ncnn12,test_scaffolds
CCc1ccccc1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2cccc(C)c2C)CC1,test_scaffolds
CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CCOC(=O)Cc1c(C)nc2c(-c3ccccc3)cnn2c1C,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1C,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccccc3)cnn2c1C,test_scaffolds
CC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1C,test_scaffolds
CC(=O)c1cnc2c(-c3ccccc3)cnn2c1C,test_scaffolds
Cc1cc(N)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,test_scaffolds
Cc1cc(N)n2ncc(-c3ccc(Cl)cc3)c2n1,test_scaffolds
O=C(Nc1ccccc1Cl)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
COc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1,test_scaffolds
O=C(Nc1cccc(Cl)c1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
C=CCC(c1ccco1)N(C(C)=O)c1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)CSc2nc3ccccc3[nH]2)cc1,test_scaffolds
Cc1cc(OCC(=O)N2CCCCC2)ccc1Br,test_scaffolds
CC(NC(=O)C(O)c1ccccc1)c1ccccc1,test_scaffolds
Cc1cc(C)n2nc(C(=O)NCc3ccccc3)cc2n1,test_scaffolds
O=C(NCc1ccncc1)c1ccc(C#CC2(O)CCCCC2)cc1,test_scaffolds
CC(=O)NC(c1ccco1)c1c(OC(C)=O)ccc2ccccc12,test_scaffolds
CCC(=O)NC(c1ccco1)c1c(OC(C)=O)ccc2ccccc12,test_scaffolds
Cc1cc(C(N)=O)c2cc(Br)ccc2n1,test_scaffolds
COC(=O)c1ccc(OC(=O)c2ccncc2)cc1O,test_scaffolds
O=C(Cn1c(=O)sc2ccccc21)NC1CCCCC1,test_scaffolds
O=C(c1ccccc1)c1nc2c(n1O)CCCCC2,test_scaffolds
Cc1ccc(C(=O)c2nc3c(n2O)CCCCC3)cc1,test_scaffolds
O=C(c1ccc(F)cc1)c1nc2c(n1O)CCCCC2,test_scaffolds
COc1ccc(C(=O)c2nc3c(n2O)CCCCC3)cc1,test_scaffolds
COc1ccc(C(=O)c2nc3c(n2O)CCCCC3)cc1OC,test_scaffolds
CC(C)(Cl)C1Cc2cc3ccc(=O)oc3cc2O1,test_scaffolds
O=C(COc1ccc(Br)cc1)N1CCCCC1,test_scaffolds
COCc1cc(C)nc(SCC(=O)Oc2ccccc2)c1C#N,test_scaffolds
COc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)cc1,test_scaffolds
CCN(CC)c1nc(OC)nc(-n2nnc(C(C)=O)c2C)n1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cnn3c(C)cc(C)nc23)cc1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3cccc(C(F)(F)F)c3)c2n1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3ccc(C)c(C)c3)c2n1,test_scaffolds
Cc1cccc(NC(=O)c2cnn3c(C)cc(C)nc23)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnn3c(C)cc(C)nc23)cc1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)c1cnn2cccnc12,test_scaffolds
O=C(Nc1cccc(Cl)c1Cl)c1cnn2cccnc12,test_scaffolds
COc1ccc(NC(=O)c2cnn3cccnc23)cc1OC,test_scaffolds
O=C(Nc1cc(Cl)cc(Cl)c1)c1cnn2cccnc12,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1cnn2cccnc12,test_scaffolds
O=C(Nc1ccc(Cl)c(Cl)c1)c1cnn2cccnc12,test_scaffolds
O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cnn2cccnc12,test_scaffolds
Cc1ccc(NC(=O)c2cnn3cccnc23)cc1C,test_scaffolds
COc1ccc(NC(=O)c2cnn3cccnc23)cc1Cl,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2cnn3cccnc23)CC1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cnn3cccnc23)c1,test_scaffolds
COc1ccc(NC(=O)c2cnn3cccnc23)cc1,test_scaffolds
Cc1ccc(NC(=O)c2cnn3cccnc23)c(C)c1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)c1cnn2cccnc12,test_scaffolds
Cc1cccc(NC(=O)c2cnn3cccnc23)c1C,test_scaffolds
Cc1ccc(NC(=O)c2cnn3cccnc23)cc1,test_scaffolds
O=C(Cc1ccccc1)NCc1ccc(Cl)cc1,test_scaffolds
CCOc1ccc(S(=O)(=O)NCCC(C)C)c2cccnc12,test_scaffolds
O=C(NC1CCCCCC1)c1cnc2n(c1=O)CCS2,test_scaffolds
Cc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1Cl,test_scaffolds
COc1ccccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
O=C(Nc1ccc(F)cc1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
O=C(Nc1cccc(Cl)c1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
Cc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1F,test_scaffolds
O=C(Nc1ccc(F)c(Cl)c1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
COc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1Cl,test_scaffolds
O=C(Nc1ccc(F)cc1F)c1n[nH]c(=O)c2ccccc12,test_scaffolds
COc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1OC,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
O=C(Nc1ccccc1F)c1n[nH]c(=O)c2ccccc12,test_scaffolds
O=C(Nc1ccc(C(F)(F)F)cc1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
COc1ccc(OC)c(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
CCOc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
O=C(Nc1ccccc1N1CCCC1)c1cccnc1,test_scaffolds
OCCn1nc(-c2ccccc2)cc1-c1ccccc1,test_scaffolds
O=C(c1ccco1)N1CCN(S(=O)(=O)c2cccs2)CC1,test_scaffolds
O=C(NCC1CCCO1)NC1(C(F)(F)F)Oc2ccccc2O1,test_scaffolds
COC(=O)c1cn(NC(=O)c2ccco2)c(=O)c2ccccc12,test_scaffolds
O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCOCC1,test_scaffolds
CC1CC(Nc2ncnc3[nH]cnc23)CC(C)(C)C1,test_scaffolds
Cn1c(SCC(=O)N2CCCC2)nc2c([nH]c3ccccc32)c1=O,test_scaffolds
O=C(c1ccc(COCC(F)(F)F)o1)N1CCCC1,test_scaffolds
Cc1cc(C)n(Cc2ccc(C(=O)NCc3ccco3)o2)n1,test_scaffolds
CCOC(=O)c1sc2ncnc(N3CCCC3)c2c1C,test_scaffolds
CCn1cc(C(=O)NC2CCCC2)c(=O)c2ccc(C)nc21,test_scaffolds
O=C(Cn1cnc2sc3c(c2c1=O)CCC3)NC1CCCCC1,test_scaffolds
CC(=O)n1c(SCC(=O)NCc2ccccc2)nc2ccccc21,test_scaffolds
CC(C)CCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1F,test_scaffolds
O=C(NC(O)C(=O)c1cccs1)c1ccncc1,test_scaffolds
Cc1ccc(CNC(=O)c2ccc3nc(C)c(C)nc3c2)cc1,test_scaffolds
Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2nc1C,test_scaffolds
COc1ccc(C(=O)NCCC(=O)N2CCCC2)cc1OC,test_scaffolds
COc1cc(C(=O)NCCC(=O)N2CCCC2)cc(OC)c1OC,test_scaffolds
CCOC(=O)CN1C(=O)C2(OCCCO2)c2ccccc21,test_scaffolds
O=C1CSc2ccc(C(=O)NC3CCCC3)cc2N1,test_scaffolds
Nc1nc(SCC(=O)c2ccc(Cl)cc2)n[nH]1,test_scaffolds
O=C1CSc2ccc(C(=O)NC3CCCc4ccccc43)cc2N1,test_scaffolds
Cc1cc(C(=O)N2CCC3(CC2)OCCO3)c2ccccc2n1,test_scaffolds
Cc1cc(C)n2nc(SCC(=O)NCCC3=CCCCC3)nc2n1,test_scaffolds
O=C(NCc1ccccn1)c1cc(-c2ccccc2)nc2ccccc12,test_scaffolds
Cc1nc2ccc(C(=O)NCc3ccccc3)cc2nc1C,test_scaffolds
Cc1nc2ccc(C(=O)NC(C)c3ccccc3)cc2nc1C,test_scaffolds
Cc1ccccc1Cc1c(C)nc2c(C(=O)NC3CC3)cnn2c1C,test_scaffolds
Cc1cccc(Cc2c(C)nc3c(C(=O)NC4CC4)cnn3c2C)c1,test_scaffolds
Cc1ccc(C)c(Cc2c(C)nc3c(C(=O)NC4CC4)cnn3c2C)c1,test_scaffolds
CC(C)NC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,test_scaffolds
CCC(C)NC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,test_scaffolds
O=C(NC1CC1)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,test_scaffolds
CCC(C)NC(=O)C1CCCN(S(=O)(=O)N2CCCCCC2)C1,test_scaffolds
CCC(C)NC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1,test_scaffolds
CC(C)CCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1,test_scaffolds
CC(C)NC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1,test_scaffolds
Cc1cccc(N2CCN(C(=O)C3CCC(=O)N3C(C)C)CC2C)c1,test_scaffolds
CC(C)N1C(=O)CCC1C(=O)N1CCN(c2cccc(Cl)c2)CC1,test_scaffolds
CC(C)N1C(=O)CCC1C(=O)N1CCC(Cc2ccccc2)CC1,test_scaffolds
NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCCC2,test_scaffolds
O=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCOCC1,test_scaffolds
CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)CO2,test_scaffolds
O=C(CN1C(=O)CSc2ccccc21)NC1CCCC1,test_scaffolds
CCC1Oc2ccccc2N(CC(=O)N2CCOCC2)C1=O,test_scaffolds
O=C(CCN1C(=O)COc2ccccc21)NCc1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)CCN1C(=O)COc2ccccc21,test_scaffolds
CC(NC(=O)CCN1C(=O)COc2ccccc21)c1ccccc1,test_scaffolds
O=C(CCN1C(=O)COc2ccccc21)NC1CCCC1,test_scaffolds
COc1ccccc1CNC(=O)CCN1C(=O)COc2ccccc21,test_scaffolds
COc1ccc(CNC(=O)CCN2C(=O)COc3ccccc32)cc1,test_scaffolds
O=C(CCN1C(=O)COc2ccccc21)NCc1ccccc1Cl,test_scaffolds
CC(C)N1C(=O)CCC1C(=O)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
CCC(C)N1C(=O)CCC1C(=O)N1CCN(c2ccccc2F)CC1,test_scaffolds
O=C(Cn1nc(-c2ccccc2)ccc1=O)NC1CCCCCC1,test_scaffolds
CCc1ccc(CNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)NCc2ccc(F)cc2Cl)C1,test_scaffolds
CC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccccc1,test_scaffolds
COc1ccccc1CNC(=O)C1CCCN(S(C)(=O)=O)C1,test_scaffolds
Cc1ccc(CNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,test_scaffolds
COc1cccc(CNC(=O)C2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
COc1ccc(CNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,test_scaffolds
O=C(NC1CCCCC1)C1CCN(S(=O)(=O)N2CCCC2)CC1,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)NCc2ccc(F)cc2)C1,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1,test_scaffolds
O=C(C1CCN(S(=O)(=O)N2CCCC2)CC1)N1CCCCC1,test_scaffolds
O=C(NC1CCCCC1)C1CC(=O)N(C2CCCC2)C1,test_scaffolds
O=C(CN1C(=O)COc2ccccc21)N1CCOCC1,test_scaffolds
CCC1Sc2ccccc2N(CC(=O)NCc2ccccn2)C1=O,test_scaffolds
CCC1Sc2ccccc2N(CC(=O)NC2CCCC2)C1=O,test_scaffolds
O=C(C1CCC(=O)N1C1CCCCC1)N1CCC2(CC1)OCCO2,test_scaffolds
O=C(CCn1nc(-c2ccccc2)ccc1=O)NCc1ccco1,test_scaffolds
O=C(CCn1nc(-c2ccccc2)ccc1=O)N1CCOCC1,test_scaffolds
CCS(=O)(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1,test_scaffolds
CCS(=O)(=O)N1CCCC(C(=O)NCc2ccc(F)cc2)C1,test_scaffolds
CCS(=O)(=O)N1CCCC(C(=O)NCc2cccc(OC)c2)C1,test_scaffolds
CCS(=O)(=O)N1CCCC(C(=O)NCc2ccc(C)cc2)C1,test_scaffolds
CCS(=O)(=O)N1CCCC(C(=O)NC(C)c2ccccc2)C1,test_scaffolds
CCCS(=O)(=O)N1CCCC(C(=O)NC(C)c2ccccc2)C1,test_scaffolds
CCCS(=O)(=O)N1CCCC(C(=O)NCc2ccc(C)cc2)C1,test_scaffolds
COc1ccc(C2CC(c3cccs3)Nc3nnnn32)c(OC)c1,test_scaffolds
Clc1ccccc1C1CC(c2cccs2)Nc2nnnn21,test_scaffolds
COc1ccc(C2CC(c3cccnc3)=Nc3nnnn32)c(OC)c1,test_scaffolds
Fc1cccc(Cl)c1C1CC(c2cccnc2)=Nc2nnnn21,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCCCC1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)Nc1ccccn1,test_scaffolds
O=C(Cn1c(=O)oc2cc(Cl)ccc21)Nc1nccs1,test_scaffolds
COc1ccc(NC(=O)c2cn(C)c(=O)c3ccccc23)cc1OC,test_scaffolds
Cn1cc(C(=O)N2CCN(c3ccccc3)CC2)c2ccccc2c1=O,test_scaffolds
Cn1cc(C(=O)NCc2cccnc2)c2ccccc2c1=O,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2cn(C)c(=O)c3ccccc23)c1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1ccccc1F,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCc2ccccc21,test_scaffolds
COC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,test_scaffolds
COc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
O=C(c1cccc(F)c1)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(c1ccco1)N1CCN(C(=O)c2c(F)cccc2F)CC1,test_scaffolds
COc1cc(O)c(-c2noc(C)c2-c2csc(C)n2)cc1C,test_scaffolds
O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCOCC1,test_scaffolds
O=C(c1ccccc1)C1(c2ccccc2)OCCCO1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,test_scaffolds
Cc1ccc(NS(=O)(=O)Cc2ccccc2)nc1,test_scaffolds
CCOc1ccc(-n2nc3ccc(NC(=O)c4ccco4)cc3n2)cc1,test_scaffolds
NC(=O)c1ccc(-n2nnnc2SCc2ccc(Cl)cc2)cc1,test_scaffolds
OCc1nn2c(c1Cl)NC(c1ccco1)CC2C(F)(F)F,test_scaffolds
OC1(C(O)(c2ccccc2)c2ccccn2)CCCCC1,test_scaffolds
Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCOCC1,test_scaffolds
COc1ccc(-n2cnc3cc(NC(C)=O)ccc32)cc1,test_scaffolds
Cc1ccc(C(=O)CCNc2ccc(Cl)cc2)o1,test_scaffolds
COC(=O)c1sc2nc(-c3ccccc3)nc(N)c2c1C,test_scaffolds
O=C(NC(Nc1ncccn1)C(=O)c1ccccc1)c1ccccc1,test_scaffolds
O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1cccs1,test_scaffolds
O=C(NCC1CCCO1)c1ccc(C(=O)c2ccccc2)cc1,test_scaffolds
CCCn1c2ccccc2n2c(C(=O)OC)c(C)nc12,test_scaffolds
O=c1c2ccccc2nc2n1CCN2Cc1ccc(Cl)cc1,test_scaffolds
O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccco1,test_scaffolds
CC(=O)Nc1ccc2c(c1)ncn2-c1ccc(C)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccccc2)cc1,test_scaffolds
COc1cc(C(=O)Nc2nc3ccccc3n2C)cc(OC)c1OC,test_scaffolds
Cn1c(SCC(=O)NC(C)(C)C)nnc1C(O)c1ccccc1,test_scaffolds
CCc1ccc2c(c1)C(O)(CC(=O)c1cccs1)C(=O)N2,test_scaffolds
COc1ccc(Oc2nc3ccccc3n3c(C)nnc23)cc1,test_scaffolds
COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
Nc1ccc2oc(-c3ccc(-c4nc5cc(N)ccc5o4)cc3)nc2c1,test_scaffolds
Nc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(N)cc3)c2)cc1,test_scaffolds
O=c1nc2ccccn2c2c1c(=O)[nH]c1ccccc12,test_scaffolds
CCOC(=O)C=C(Nc1ccccc1N)c1ccccc1,test_scaffolds
COc1ccc(CCCC(=O)Nc2nccs2)cc1C,test_scaffolds
Cc1nnc(OCc2nc3ccccc3n2C)c2ccccc12,test_scaffolds
CC(=O)Nc1nc(-c2ccc(OC(C)=O)cc2)cs1,test_scaffolds
CCOc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)cc1,test_scaffolds
O=C(NC1CCCC(C(F)(F)F)C1)c1ccncc1,test_scaffolds
C=C1CSc2nc(=O)c3c4c(sc3n21)CCC4,test_scaffolds
COc1cc2c(cc1OC)C(=O)NC1(CCCC1)C2,test_scaffolds
Cc1cc(C)c2[nH]c3nc(C)cc(C)c3c(=O)c2c1,test_scaffolds
O=S1(=O)N=C(OCc2ccccc2Cl)c2ccccc21,test_scaffolds
Cc1ccccc1OCC(=O)NS(=O)(=O)c1ccccc1,test_scaffolds
Cc1cccc(OCC(=O)NS(=O)(=O)c2ccccc2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)C2CCC(C)CC2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)cc1Br,test_scaffolds
CC(C)COc1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
CC1=CC(=C2N=C(c3ccccc3)OC2=O)C=C(C)O1,test_scaffolds
Cc1nc2ccccc2n1CC(O)COCc1ccccc1,test_scaffolds
CCc1nc2ccccc2n1CC(O)COCc1ccccc1,test_scaffolds
CCOC(=O)c1c(Nc2ccccc2N)cc(C)nc1C,test_scaffolds
Cc1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
COC(=O)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl,test_scaffolds
O=C(NS(=O)(=O)c1ccccc1)OCc1ccccc1,test_scaffolds
Cc1cccc2nc(=O)c3c(=O)[nH]c4ccccc4c3n12,test_scaffolds
N#Cc1c(SCC(N)=O)nc2c(c1-c1ccc(O)cc1)CCCC2,test_scaffolds
O=S(=O)(c1cc(Cl)ccc1Cl)N1CCCC1,test_scaffolds
Cn1ncc(Cl)c(Oc2ccc(Cl)cc2)c1=O,test_scaffolds
O=C(CCn1c(=O)sc2ccccc21)Nc1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)CCn1c(=O)sc2ccccc21,test_scaffolds
Cc1cccc(NC(=O)CCn2c(=O)sc3ccccc32)c1,test_scaffolds
Cc1ccc(NC(=O)CCn2c(=O)sc3ccccc32)cc1,test_scaffolds
COc1ccccc1NC(=O)CCn1c(=O)sc2ccccc21,test_scaffolds
COc1cccc(NC(=O)CCn2c(=O)sc3ccccc32)c1,test_scaffolds
COc1ccc(NC(=O)CCn2c(=O)sc3ccccc32)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCn2c(=O)sc3ccccc32)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCn2c(=O)sc3ccccc32)c1,test_scaffolds
O=C(CCn1c(=O)sc2ccccc21)Nc1ccc(F)cc1F,test_scaffolds
O=C(CCn1c(=O)sc2ccccc21)Nc1ccc(F)c(F)c1,test_scaffolds
O=C(CCn1c(=O)sc2ccccc21)Nc1cc(F)ccc1F,test_scaffolds
Cc1ccc(NC(=O)CCn2c(=O)sc3ccccc32)cc1F,test_scaffolds
CCC(C)(NC(=O)Cc1c[nH]c2ccccc12)C(=O)NC1CCCC1,test_scaffolds
O=S(=O)(c1ccc(F)cc1)N1CCc2ccccc21,test_scaffolds
O=C(NC1C2CC3CC(C2)CC1C3)c1ccccn1,test_scaffolds
COc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1,test_scaffolds
CC(=O)N1c2ccccc2N(C(C)=O)C1c1c[nH]c2ccccc12,test_scaffolds
Cc1nonc1N(C)S(=O)(=O)c1ccccc1,test_scaffolds
O=C1OC2(Cc3ccccc31)OC(=O)c1ccccc12,test_scaffolds
CN(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12,test_scaffolds
CCOC(=O)N1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1,test_scaffolds
CCOc1ccc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)cc1,test_scaffolds
CC(C)(C)Cc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
COCc1nnc(NC(=O)c2cccc(C)c2)s1,test_scaffolds
CC(C)(C)Cc1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
COCc1nnc(NC(=O)c2ccc(C)c(C)c2)s1,test_scaffolds
CC(=O)Oc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
COCc1nnc(NC(=O)c2ccc(OC(C)=O)cc2)s1,test_scaffolds
CC(C)(C)Cc1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
CC1CCCCN1C(=O)COc1ccccc1F,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccccc1F,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(F)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1C,test_scaffolds
CC(=O)Oc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)c1c(C)noc1C,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cccc(Cl)c1C,test_scaffolds
COC(=O)c1cc(NC(=O)c2c(C)noc2C)cc(C(=O)OC)c1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2c(C)noc2C)cc1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(Br)cc1,test_scaffolds
COc1ccc(NC(=O)c2c(C)noc2C)c(OC)c1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1c(C)noc1C,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
O=c1[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]c1=O,test_scaffolds
Cc1csc(NC(=O)c2ccc3ccccc3c2)n1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccn2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1,test_scaffolds
CCOC(=O)c1[nH]c(C)c(C(=O)NCC2CCCO2)c1C,test_scaffolds
CCOC(=O)c1c(C)c(C(=O)NC2CCCC2)c(C)n1C,test_scaffolds
CCOC(=O)c1c(C)c(C(=O)NCC2CCCO2)c(C)n1C,test_scaffolds
CCOC(=O)c1c(C)c(C(=O)NC2CCCCCC2)c(C)n1C,test_scaffolds
CCOC(=O)c1c(C)c(C(=O)Nc2ccc3c(c2)OCO3)c(C)n1C,test_scaffolds
Cc1csc(NC(=O)c2cccn(OCc3ccccc3)c2=O)n1,test_scaffolds
C=CCn1c2ccccc2n2c(C(C)=O)c(C)nc12,test_scaffolds
O=C(COc1ccccc1)NCC(=O)Nc1ccccc1F,test_scaffolds
O=C(COc1ccccc1)NCC(=O)Nc1ccc(F)cc1,test_scaffolds
O=C(COc1ccc(Cl)cc1)NCC(=O)Nc1ccc(F)cc1,test_scaffolds
COc1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1,test_scaffolds
Cc1cccc(NC(=O)CNC(=O)COc2ccccc2)c1,test_scaffolds
CCOC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
O=C(COc1ccc(Cl)cc1)NCC(=O)Nc1cccc(F)c1,test_scaffolds
COc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccco1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1)Nc1ccccc1F,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)Nc2cccc(C)c2)cc1,test_scaffolds
Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)oc1C,test_scaffolds
O=C(COc1ccccc1Cl)Nn1cnnc1,test_scaffolds
O=C(c1ccccc1)N(Cc1ccco1)CC1CCCO1,test_scaffolds
COc1ccc(C(=O)N(Cc2ccco2)CC2CCCO2)cc1,test_scaffolds
O=C(c1ccccc1Cl)N(Cc1ccco1)CC1CCCO1,test_scaffolds
O=C(c1ccc(Cl)cc1)N(Cc1ccco1)CC1CCCO1,test_scaffolds
Cc1ccc(C(=O)N(Cc2ccco2)CC2CCCO2)cc1,test_scaffolds
O=C(c1ccccc1F)N(Cc1ccco1)CC1CCCO1,test_scaffolds
COc1cc(OC)cc(C(=O)N(Cc2ccco2)CC2CCCO2)c1,test_scaffolds
O=C(c1cccc(F)c1)N(Cc1ccco1)CC1CCCO1,test_scaffolds
COc1cccc(C(=O)N(Cc2ccco2)CC2CCCO2)c1,test_scaffolds
CCc1ccc(C(=O)N(Cc2ccco2)CC2CCCO2)cc1,test_scaffolds
O=C(c1cccc(Cl)c1)N(Cc1ccco1)CC1CCCO1,test_scaffolds
Cc1ccc(Cn2nnc(-c3ccc4c(c3)OCO4)n2)cc1,test_scaffolds
Fc1ccccc1Cn1nnc(-c2ccc3c(c2)OCO3)n1,test_scaffolds
Cc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccccc2)o1,test_scaffolds
O=C(c1ccccc1)N1CCN(C(=O)N2CCCCC2)C1,test_scaffolds
COc1ccc(CSc2nnnn2-c2ccccc2)cc1,test_scaffolds
CC(=O)Nc1ccc(-c2ccnc(-c3ccc(NC(C)=O)cc3)n2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)CCc2nnc(-c3ccc(F)cc3)o2)cc1,test_scaffolds
O=S(=O)(CCc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1,test_scaffolds
Cc1nc2ncnn2c(C)c1Cc1ccc(Cl)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)COc2ccccc2Cl)CC1,test_scaffolds
Cc1cc(Cl)ccc1OCC(=O)N1CCCCC1,test_scaffolds
O=C(NCCC1=CCCCC1)c1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1cc(C)cc(OCC(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
CCN1C(=O)CSc2ccc(C(=O)NC3CCCC3)cc21,test_scaffolds
Cc1ccc(NC(=O)N(Cc2cccnc2)Cc2ccco2)cc1C,test_scaffolds
O=C(Nc1ccc(Cl)cc1)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
CCc1ccc(NC(=O)N(Cc2cccnc2)Cc2ccco2)cc1,test_scaffolds
O=C(Nc1ccccc1)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
CS(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1,test_scaffolds
Cn1nnnc1SCC(=O)NCc1ccccc1,test_scaffolds
CS(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
CN(C)C(=O)N1CCCC(C(=O)NCc2ccccc2)C1,test_scaffolds
CN(C)C(=O)N1CCCC(C(=O)NCc2ccc(F)cc2)C1,test_scaffolds
COc1ccc(CNC(=O)C2CCCN(C(=O)N(C)C)C2)c(OC)c1,test_scaffolds
Cc1ccc(CNC(=O)C2CCCN(C(=O)N(C)C)C2)cc1,test_scaffolds
COc1ccc(CNC(=O)C2CCCN(C(=O)N(C)C)C2)cc1,test_scaffolds
CN(C)C(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1,test_scaffolds
CN(C)C(=O)N1CCCC(C(=O)NCc2ccc(F)cc2Cl)C1,test_scaffolds
COc1ccc(OC)c(CNC(=O)C2CCCN(C(=O)N(C)C)C2)c1,test_scaffolds
CC(NC(=O)C1CCCN(C(=O)N(C)C)C1)c1ccccc1,test_scaffolds
CCS(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
COC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)n1nnc2ccccc21,test_scaffolds
Nc1ccc(-c2ccnc(-c3ccc(N)cc3)n2)cc1,test_scaffolds
CCOC(=O)NC(c1ccccc1)C1CCCCC1=O,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NC1CCCCCC1,test_scaffolds
Cc1ccc(CNC(=O)CNC(=O)c2ccco2)cc1,test_scaffolds
O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NCc1ccco1,test_scaffolds
Cc1cc(C)nc(SCc2cn3c(C)cccc3n2)n1,test_scaffolds
Cn1c(=O)[nH]c(=O)c2c1nc1oc(-c3ccccc3)cn12,test_scaffolds
Cn1c(=O)[nH]c(=O)c2c1nc1oc(-c3ccc(Cl)cc3)cn12,test_scaffolds
O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccccc1,test_scaffolds
O=C(CCC1CCCC1)N1CCN(C(=O)Cc2ccccc2)CC1,test_scaffolds
Cc1cc(N)ccc1-c1cc2ccccc2oc1=O,test_scaffolds
NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1,test_scaffolds
O=C(COc1ccc(Cl)cc1)Nn1cnnc1,test_scaffolds
Cn1c(NC(=O)C2CCCO2)cc(=O)n(C)c1=O,test_scaffolds
Cn1c(NC(=O)COc2ccccc2)cc(=O)n(C)c1=O,test_scaffolds
Cc1c(C(=O)Nc2ccncc2)oc2ccccc12,test_scaffolds
O=C(Nc1ccc(Cl)c(NC(=O)c2ccco2)c1)c1cccnc1,test_scaffolds
CCOC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1,test_scaffolds
CC(=O)c1cccc(Nc2cc(C)nc3ncnn23)c1,test_scaffolds
Cc1cc(Nc2cc3ccccc3cc2O)n2ncnc2n1,test_scaffolds
Cc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C,test_scaffolds
Nn1c(-c2ccc(Br)cc2)nc2ccccc2c1=O,test_scaffolds
Cn1c(NCCc2ccccc2)cc(=O)n(C)c1=O,test_scaffolds
COc1ccc(Nc2c(N)c(=O)oc3ccccc23)cc1,test_scaffolds
N#CC(Cc1ccncc1)C(=O)Nc1cc(Cl)ccc1Cl,test_scaffolds
Nn1c(-c2cccc(Cl)c2)nc2ccccc2c1=O,test_scaffolds
Nn1c(-c2ccc(F)cc2)nc2ccccc2c1=O,test_scaffolds
COc1ccc(-c2nc3ccccc3c(=O)n2N)cc1OC,test_scaffolds
COc1cc(-c2nc3ccccc3c(=O)n2N)cc(OC)c1OC,test_scaffolds
COc1cccc(-c2nc3ccccc3c(=O)n2N)c1,test_scaffolds
Cc1cccc(-c2nc3ccccc3c(=O)n2N)c1,test_scaffolds
COCn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
CC(C)NC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(CC(C)C)s2)c(OC)c1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2nnc(C(F)(F)F)s2)c1,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
CCOc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1,test_scaffolds
COCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COCc1nnc(NC(=O)c2ccc(C)cc2)s1,test_scaffolds
COc1cccc(OC)c1C(=O)Nc1nnc(CC(C)(C)C)s1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2nnc(CC(C)(C)C)s2)c1,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(COC)s2)cc1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(CC(C)(C)C)s2)c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Nc2nnc(CC(C)(C)C)s2)cc1,test_scaffolds
CCC(=O)Nc1ccc2c(c1)ncn2-c1ccc(OC)cc1,test_scaffolds
COc1ccc(S(=O)(=O)n2nnc3ccccc32)c2ccccc12,test_scaffolds
CCc1n[nH]c(SCC(=O)c2ccc(OC)cc2)n1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc2c(c1)OCO2,test_scaffolds
Cc1c(CNC(=O)Cc2ccc(Cl)cc2)cnn1C,test_scaffolds
CCOc1ccc(C(=O)c2nc3c(n2O)CCCCC3)cc1,test_scaffolds
COc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C,test_scaffolds
CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)NC3CC3)CC2)cc1,test_scaffolds
O=C(CCNc1cccc(C(F)(F)F)c1)c1ccco1,test_scaffolds
Cc1cc(C)c2c(N)c(C(=O)c3ccc(F)cc3)oc2n1,test_scaffolds
O=C(c1n[nH]c(=O)c2ccccc12)N1CCCCCC1,test_scaffolds
CC(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(C)Cc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)N2CCc3ccccc32)c1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)N2c3ccccc3CC2C)c1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)cc1OC,test_scaffolds
COc1ccc(S(=O)(=O)N2c3ccccc3CC2C)cc1OC,test_scaffolds
O=C(Nc1ccc2snnc2c1)N1CCCCCC1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3ccc(F)cc3F)CC2=O)cc1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)n2nnc3ccccc32)c1,test_scaffolds
COc1ccc(C(=O)NCC2COc3ccccc3O2)c(OC)c1,test_scaffolds
COc1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
COc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)o1,test_scaffolds
CCOC(=O)c1c(N2CCOCC2)c2ccccc2[nH]c1=O,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N2CCCC2)c(C)c1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2c(F)cccc2F)cc1,test_scaffolds
O=C(Nc1nccs1)c1ccc2ccccc2c1,test_scaffolds
COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)o2)cc1,test_scaffolds
Fc1cccc(F)c1CSc1nnnn1-c1ccccc1,test_scaffolds
CC(=O)c1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
O=C1CC(c2cccnc2)Nc2ccc3ccccc3c21,test_scaffolds
C=CCN1C(=O)C2(OCCCO2)c2cc(C)ccc21,test_scaffolds
O=C(Nc1ccc(Cl)cc1)OCc1ccco1,test_scaffolds
Cc1ccc(-c2cc(-c3ccncc3)c(C#N)c(N)c2C#N)cc1,test_scaffolds
COc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1OC,test_scaffolds
COc1ccccc1CC(=O)N1CCN(c2ccccc2)CC1,test_scaffolds
O=C(CC(c1ccccc1)c1ccccc1)Nc1nncs1,test_scaffolds
Cn1c(=O)c2c(nc(NCCc3ccccc3)n2C)n(C)c1=O,test_scaffolds
CC(C)(C)c1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
NS(=O)(=O)c1ccc(Nc2cc(=O)oc3ccccc23)cc1,test_scaffolds
Cc1ccccc1N(CC(=O)NCc1ccco1)S(C)(=O)=O,test_scaffolds
O=C(Nc1ccccc1C(=O)c1ccccc1)c1ccccn1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)c(C)c1,test_scaffolds
O=c1c2ccccc2c2c1nc1c(=O)c3ccccc3c(=O)n12,test_scaffolds
O=C(Nc1ccccc1)C1CC(=O)N(c2ccc(Cl)cc2)C1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccccc1,test_scaffolds
Cc1nccn1CC(O)COc1cccc2ccccc12,test_scaffolds
c1ccc(-c2cc(-c3ccccc3)n3nnnc3n2)cc1,test_scaffolds
COC(=O)c1ccccc1OC(=O)c1ccncc1,test_scaffolds
O=C(NC(C(=O)c1ccccc1)n1cccnc1=O)c1ccccc1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cc(C)ccc3C)CC2=O)cc1,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccccc2)cc1OC,test_scaffolds
O=C(c1ccncc1)N1CCN(C(=O)c2cccc3ccccc23)CC1,test_scaffolds
CCOC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
N#Cc1cnc(SCC(=O)N2CCCCC2)nc1N,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1ccc(F)cc1,test_scaffolds
Cc1n[nH]c(SCC(=O)c2ccc(C)c(C)c2)n1,test_scaffolds
COc1ccc(C(=O)CSc2nc(C)n[nH]2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)CSc2nc(C)n[nH]2)cc1,test_scaffolds
Cc1n[nH]c(SCC(=O)c2ccc(O)cc2O)n1,test_scaffolds
CCc1n[nH]c(SCC(=O)c2ccc(F)cc2)n1,test_scaffolds
CCc1n[nH]c(SCC(=O)c2ccc(NC(C)=O)cc2)n1,test_scaffolds
CCOC(=O)CSc1nc(-c2ccco2)n[nH]1,test_scaffolds
O=c1oc2ccccc2cc1-c1csc(-c2ccncc2)n1,test_scaffolds
COc1ccc(-c2nc(-c3ccc(O)cc3O)cs2)cc1OC,test_scaffolds
O=c1cc(-c2ccc3c(c2)OCO3)oc2ccc(O)cc12,test_scaffolds
NC(=O)c1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1,test_scaffolds
N#CC1(c2ccccc2)CCCN1C(=O)c1ccccc1Cl,test_scaffolds
COc1ccccc1C(=O)N1CCCC1(C#N)c1ccccc1,test_scaffolds
N#CC1(c2ccccc2)CCCN1C(=O)c1ccccc1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(=O)Nc1c2ccccc2n2c(C)nc3c4ccccc4[nH]c3c12,test_scaffolds
NC(=O)CSc1nc2ccccc2n1-c1ccccc1,test_scaffolds
C=C(C)Cn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
C=CCn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
CCC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1noc(COc2ccc(OCc3nc(C)no3)cc2)n1,test_scaffolds
COC(=O)c1sc2nc(C)c(C)c(C)c2c1N,test_scaffolds
COc1ccc(C2(CNC(C)=O)CCCC2)cc1OC,test_scaffolds
O=C(CO)Nc1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
CC(=O)Nc1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cccc(Cl)c3)CC2=O)cc1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)cc1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)n2nnc3ccccc32)c(C)c1,test_scaffolds
COc1cc(C(=O)Oc2ccc(C(C)=O)cc2)cc(OC)c1OC,test_scaffolds
O=C(c1ccco1)N1CCCn2c1nc1ccccc12,test_scaffolds
OCCn1c(-c2cccs2)cn2c3ccccc3nc12,test_scaffolds
Brc1ccc(NCc2ccco2)cc1,test_scaffolds
CC(C)(C)c1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COc1ccc(OCC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(=O)COc2cccc(C)c2)cc1,test_scaffolds
CC(Cc1ccccc1)NC(=O)C1COc2ccccc2O1,test_scaffolds
CC(=O)Oc1c(Br)cc(Br)c2cccnc12,test_scaffolds
CC(NC(=O)c1ccccc1)C1COc2ccccc2O1,test_scaffolds
CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(C)=O,test_scaffolds
Cc1cc(C)c(C(=O)c2ccc(C(=O)N3CCOCC3)cc2)c(C)c1,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3cccc(F)c3)CC2=O)cc1,test_scaffolds
O=S(=O)(c1ccccc1)N1CCOC1C(Cl)(Cl)Cl,test_scaffolds
NC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1,test_scaffolds
Nc1nc2n(n1)C1=C(CCCC1)C1(CCCCC1)N2,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
O=C(c1ccc2c3c(cccc13)CC2)N1CCOCC1,test_scaffolds
Cc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
OCC1COC(Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1,test_scaffolds
Cn1c2c(c(=O)[nH]c1=O)C1(O)C(=O)c3ccccc3C1(O)N2,test_scaffolds
CCC(C)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,test_scaffolds
COCc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
CC(C)(C)Cc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
Cc1ccc(OCC(=O)N2CCCCC2)c(Br)c1,test_scaffolds
COCc1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
CC(C)(C)Cc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
COCc1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
COc1ccccc1CNC(=O)Cc1ccc(OC)c(OC)c1,test_scaffolds
CC(Oc1ccccc1)C(=O)Nc1nnc(C(F)(F)F)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)C(C)Oc2ccccc2)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
COc1cccc(OC)c1C(=O)Oc1ccc(C(C)=O)cc1,test_scaffolds
CC(C)NS(=O)(=O)c1cccc2cccnc12,test_scaffolds
COc1ccccc1CNC(=O)Cc1ccccc1,test_scaffolds
COc1ccc(CC(=O)NCc2ccccc2)cc1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccccc2)cc1,test_scaffolds
O=C(CSc1nnnn1-c1ccc2c(c1)OCO2)NC1CCCC1,test_scaffolds
Cc1ccc(C(=O)N2CCC(C(=O)NC3CCCC3)CC2)cc1,test_scaffolds
O=C(Nc1ccc(F)cc1)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
O=C(Nc1ccccc1F)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
Nc1nc(Oc2ccccc2F)c(Br)c(=O)[nH]1,test_scaffolds
CCCn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
O=C(Nc1ccccc1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
Cn1c(=O)c2c(nc(-n3ccnc3)n2Cc2ccccc2)n(C)c1=O,test_scaffolds
CCOC(=O)Cc1csc2nc(=O)c3c(C)c(C)sc3n12,test_scaffolds
Cc1ccccc1CSc1nnnn1-c1ccc(C(N)=O)cc1,test_scaffolds
Oc1c(-c2n[nH]cc2-c2cnn(-c3ccccc3)c2)ccc2c1OCO2,test_scaffolds
COc1cccc(C(=O)N2CCC(c3ccccc3)CC2)c1,test_scaffolds
CC(Oc1ccccc1)C(=O)Nc1nnc(C(C)(C)C)s1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(C)CC2)cc1C,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
O=C(c1ccc(OCc2ccccc2)cc1)N1CCOCC1,test_scaffolds
COc1cc(CNC(=O)C2CC2)cc(OC)c1OC,test_scaffolds
CC(=O)Oc1ccc(C(=O)NC(C)CCc2ccccc2)cc1,test_scaffolds
CC(C)c1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
Cn1cc(Br)c(C(=O)N2CCc3ccccc3C2)n1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NC(C)CCc2ccccc2)cc1,test_scaffolds
Cn1c(NC(=O)c2ccc(F)c(F)c2)nc2ccccc21,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCCc2ccccc2)c1,test_scaffolds
Cc1cccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)c1C,test_scaffolds
COC(=O)C1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N2CC(=O)Nc3ccccc32)c1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1cccc(NS(=O)(=O)Cc2ccccc2)n1,test_scaffolds
Cc1cccnc1NS(=O)(=O)Cc1ccccc1,test_scaffolds
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nn1cnnc1,test_scaffolds
Cc1cccnc1NC(=O)c1ccc(C(=O)Nc2ncccc2C)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(OC)cc2)cc1,test_scaffolds
COC(=O)C(C)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCCn1c2ccccc2n2c(C(=O)OCC)c(C)nc12,test_scaffolds
C=CCn1c2ccccc2n2c(C(=O)OCC)c(C)nc12,test_scaffolds
C=CCn1c2ccccc2n2c(C(=O)OC)c(C)nc12,test_scaffolds
COC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COc1ccc(CSc2nnnn2-c2ccc(C(N)=O)cc2)cc1,test_scaffolds
O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCOCC1,test_scaffolds
COc1ccc(Cl)cc1C(=O)Nc1nnc(C(F)(F)F)s1,test_scaffolds
O=C(Cc1cccnc1)Nc1c2c(nc3c1CCC3)CCCC2,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(F)cc1,test_scaffolds
CCOc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1,test_scaffolds
CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(O)c3)n2)s1,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1cccc(Cl)c1,test_scaffolds
CC(NC(=O)C1CC1)c1ccc(Br)cc1,test_scaffolds
COc1cccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)c1,test_scaffolds
COc1cccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)c1,test_scaffolds
Cc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1ccccc1,test_scaffolds
CC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,test_scaffolds
Fc1ccccc1OCc1cnn(-c2ccccc2)c1,test_scaffolds
O=S(=O)(c1cc(C(F)(F)F)ccc1Cl)N1CCCC1,test_scaffolds
O=C(NCc1ccco1)C1CCN(S(=O)(=O)c2ccccc2)CC1,test_scaffolds
Cc1ccc(C)c(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)c1,test_scaffolds
Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C,test_scaffolds
CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(F)cc1,test_scaffolds
CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1ccccc1F,test_scaffolds
O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1)NC1CC1,test_scaffolds
CC(=O)NCCc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)cc1C,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)cc1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
Cc1ccc(S(=O)(=O)n2nnc3ccccc32)c(C)c1C,test_scaffolds
O=C(NC1CCCC1)C1CCN(C(=O)c2ccc(F)cc2)CC1,test_scaffolds
Cn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1,test_scaffolds
O=C(CSc1nnnn1C1CCCCC1)N1CCOCC1,test_scaffolds
COc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)cc1C,test_scaffolds
CN(C)C(=O)CSc1nc2ccccc2n1-c1ccccc1,test_scaffolds
COc1ccc(-n2cnc3ccccc32)cc1OC,test_scaffolds
Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1C,test_scaffolds
CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)s1,test_scaffolds
COc1ccccc1CC(=O)NCc1ccccc1Cl,test_scaffolds
Cc1cc(NC(=O)c2cc3ccccc3oc2=O)no1,test_scaffolds
O=C(c1cc2ccccc2oc1=O)N1CCc2ccccc21,test_scaffolds
CCc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1,test_scaffolds
COc1ccccc1CC(=O)NCc1ccc(F)cc1,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(Cl)cc2Cl)s1,test_scaffolds
CCSc1nnc(NC(=O)c2ccccc2OC)s1,test_scaffolds
CCSc1nnc(NC(=O)c2ccccc2C)s1,test_scaffolds
Cn1c(SCC(=O)Nc2cccc(O)c2)nnc1-c1ccco1,test_scaffolds
Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccco1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
COc1cccc(C(=O)Nc2ccccc2C2CC2)c1,test_scaffolds
Fc1ccc(CSc2nnnn2-c2ccccc2)cc1,test_scaffolds
O=C(NC1CCCC1)C1CCN(C(=O)c2cccc(Cl)c2)CC1,test_scaffolds
CN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CCCc1nnc(NC(=O)c2ccccc2OCC)s1,test_scaffolds
O=C(Nc1ccc(F)cc1)C1CC(=O)N(c2ccccc2Cl)C1,test_scaffolds
COC(=O)C1=C(C)N(c2ccc(S(N)(=O)=O)cc2)C(=O)C1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3ccccc3Cl)C2)cc1,test_scaffolds
O=C(CC1(O)C(=O)Nc2ccc(Cl)cc21)c1cccs1,test_scaffolds
Cc1ccc2ccc(S(=O)(=O)NCc3ccncc3)cc2c1,test_scaffolds
CCOC(=O)c1cc2ccc3ccccc3c2oc1=O,test_scaffolds
COc1ccccc1-c1cc2ccc(OC(C)=O)cc2oc1=O,test_scaffolds
COc1cccc(NC(=O)C2CC(=O)N(c3cccc(C)c3C)C2)c1,test_scaffolds
CCOC(=O)CN(C)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
COc1ccc(-c2nc3ccccc3c(=O)n2N)cc1,test_scaffolds
COc1ccccc1-c1nc2ccccc2c(=O)n1N,test_scaffolds
Cc1cc(C)c(NC(=O)C2CC(=O)N(c3ccccc3F)C2)c(C)c1,test_scaffolds
Cc1nn2c(nc1=O)SCC2(O)c1ccccc1,test_scaffolds
COc1cc(C(=O)N2CCCc3ccccc32)cc(OC)c1OC,test_scaffolds
Nc1c(C(=O)Nc2nccs2)sc2nc3c(cc12)CCC3,test_scaffolds
Cc1ccccc1NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3)CC2=O)cc1,test_scaffolds
O=c1oc2ccccc2c2c1nnn2C1CCCCC1,test_scaffolds
CC1CCN(C(=O)COc2ccccc2F)CC1,test_scaffolds
CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2,test_scaffolds
Nn1c(-c2ccccc2F)nc2ccccc2c1=O,test_scaffolds
O=C(NC1c2ccccc2-c2ccccc21)N1CCOCC1,test_scaffolds
Cc1ccc(C)c(OCC(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
COc1ccc(-c2csc(NC(C)=O)n2)cc1OC,test_scaffolds
COc1cccc2cc(C(=O)NCc3cccnc3)c(=O)oc12,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
Cc1cc(C)c2c3c(c(-c4ccccc4)n2n1)c(=O)n(C)c(=O)n3C,test_scaffolds
CCn1c(SCC(=O)NCc2ccco2)nnc1-c1ccco1,test_scaffolds
Fc1ccc(-n2nc3ccc4nonc4c3n2)c(F)c1,test_scaffolds
N#Cc1cn(CC(=O)N2CCCC2)c2ccccc12,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccccc2O)s1,test_scaffolds
CC(NC(=O)Cc1ccc(F)cc1)c1ccccc1,test_scaffolds
O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCc1ccco1,test_scaffolds
Cc1csc(NC(=O)CCCc2ccccc2)n1,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)CCCc2ccccc2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1C,test_scaffolds
Cc1cc(OCC(=O)N2CCC(C(N)=O)CC2)cc(C)c1Cl,test_scaffolds
CC(=O)c1cnc2c(-c3ccc(Cl)cc3)c(C)nn2c1C,test_scaffolds
COc1ccccc1CNC(=O)Cc1ccc(F)cc1,test_scaffolds
CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccccc1Cl,test_scaffolds
CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1ccccc1Cl,test_scaffolds
CC(=O)c1cnc2c(-c3cccc(Br)c3)cnn2c1C,test_scaffolds
CCOC(=O)C1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
O=C(NCCc1ccc(F)cc1)Nc1ccccc1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1ccc(Br)cc1,test_scaffolds
CC(NC(=O)c1ccc(Cl)cc1)C1COc2ccccc2O1,test_scaffolds
CC(NC(=O)c1ccccc1Cl)C1COc2ccccc2O1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccccc2Br)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2cccs2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
COc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1,test_scaffolds
Cn1cccc1CN(C(=O)Cc1cccs1)C1CC1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)n2nnc3ccccc32)c1,test_scaffolds
Cc1cccc(C(=O)Nc2nnc(COc3ccccc3)s2)c1,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1,test_scaffolds
Cc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C)n3)cc2)n1,test_scaffolds
CCCc1nnc(NC(=O)c2ccccc2C)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3c(C)cc(C)cc3C)CC2=O)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)c1,test_scaffolds
Cc1nn2c(C)c(C(=O)NC(C)C)cnc2c1-c1ccccc1,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)nn2C)CC1,test_scaffolds
O=C(C1CC1)N1CCCC(c2nc(-c3ccc(Cl)cc3)no2)C1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1,test_scaffolds
COc1ccc(-c2noc(C3CCCN3C(=O)C3CCC3)n2)cc1,test_scaffolds
COc1cccc(-c2noc(C3CCCN3C(=O)C3CCC3)n2)c1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2cccc(C)c2)cc1,test_scaffolds
Cc1cc(C(F)(F)F)nn1CC(=O)N1CCCCCC1,test_scaffolds
COc1ccc(CC(=O)NCc2ccccc2OC)cc1,test_scaffolds
Cc1cc(OCC(=O)Nn2cnnc2)ccc1Br,test_scaffolds
Cc1ccc(OCC(=O)Nn2cnnc2)c(Br)c1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1,test_scaffolds
O=C(Nc1cccc2ccccc12)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
Cc1ccccc1N(CC(=O)NCC1CCCO1)S(C)(=O)=O,test_scaffolds
COc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1,test_scaffolds
Cc1cccc(C)c1N(CC(=O)NCc1ccco1)S(C)(=O)=O,test_scaffolds
Cc1ccccc1N(CC(=O)NC1CC1)S(=O)(=O)c1ccccc1,test_scaffolds
CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1ccc(F)cc1,test_scaffolds
Cc1ccc(C)c(N(CC(=O)NCc2ccco2)S(C)(=O)=O)c1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(Cl)cc2)s1,test_scaffolds
CNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
COc1ccc(OC)c(-c2nc(NC(C)=O)sc2C)c1,test_scaffolds
Cc1ccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)c(C)c1,test_scaffolds
O=C(CCSc1ccc(Cl)cc1)NCc1ccco1,test_scaffolds
COC(C(=O)NCc1ccc(C)cc1)c1ccccc1,test_scaffolds
c1ccc(-c2nc3cncnc3nc2-c2ccccc2)cc1,test_scaffolds
Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1,test_scaffolds
COc1ccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)cc1,test_scaffolds
Cc1cccc(C)c1N(CC(=O)NCC1CCCO1)S(C)(=O)=O,test_scaffolds
O=C(CNC(=O)c1ccccc1)Oc1ccc(Cl)cc1,test_scaffolds
O=C(CNC(=O)c1ccccc1)Oc1cccc(Cl)c1,test_scaffolds
O=c1[nH]cc(-c2cccc(Br)c2)c(=O)[nH]1,test_scaffolds
COC(=O)CN1C(=O)C2(OCCCO2)c2ccccc21,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1ccc(Br)cc1,test_scaffolds
Cc1cc(C(F)(F)F)c2c(N)c(C(N)=O)sc2n1,test_scaffolds
CCOC(=O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
O=c1[nH]cc(-c2cc(Br)cs2)c(=O)[nH]1,test_scaffolds
O=c1[nH]cc(-c2cc(Br)cc(Br)c2)c(=O)[nH]1,test_scaffolds
Cc1cc(Br)cc(-c2c[nH]c(=O)[nH]c2=O)c1,test_scaffolds
O=c1[nH]cc(-c2cc(O)cc(Br)c2)c(=O)[nH]1,test_scaffolds
O=c1[nH]cc(-c2cc(F)cc(Br)c2)c(=O)[nH]1,test_scaffolds
O=c1[nH]cc(-c2cc(Cl)cc(Br)c2)c(=O)[nH]1,test_scaffolds
NS(=O)(=O)c1cnccc1Nc1cccc(F)c1,test_scaffolds
Cc1cccc(Nc2ccncc2S(N)(=O)=O)c1,test_scaffolds
NS(=O)(=O)c1ccc(Sc2ccccc2)nc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
CC(C)(C)N1C(O)c2cccc(Cl)c2S1=O,test_scaffolds
CC(C)(C)NC(=O)c1cc2c(ccc3ccccc32)oc1=O,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(Br)cc2)cc1,test_scaffolds
Cc1cc(-c2ccccc2)n(-c2cc(N3CCOCC3)ncn2)n1,test_scaffolds
COc1cc2c(cc1OC)C1Cc3ccccc3C(=O)N1CC2,test_scaffolds
COc1cc2c(cc1OC)-c1cc3ccccc3c(=O)n1CC2,test_scaffolds
COc1cc2c(cc1OC)C1Cc3ccc(C#N)cc3C(=O)N1CC2,test_scaffolds
O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccncc1,test_scaffolds
COc1cccc(C(=O)Oc2ccc(NC(C)=O)cc2)c1,test_scaffolds
COc1ccc(C(=O)Nc2nncs2)c(OC)c1,test_scaffolds
O=C1CCN(c2ccc(Cl)cc2)C2c3ccccc3OC(=O)C12,test_scaffolds
CSc1nc2ccc(Br)cn2c(=O)c1C#N,test_scaffolds
O=C(NC1CCCCCC1)c1nc2ncccn2n1,test_scaffolds
Cc1ccc(NC(=O)CC2OCCN(Cc3ccccc3)C2=O)cc1,test_scaffolds
O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1nc[nH]n1,test_scaffolds
Cn1c(=O)[nH]c2nc(-c3ccccc3)n(C)c2c1=O,test_scaffolds
Cc1nnc(NC(=O)COc2ccc(Cl)cc2)s1,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
Cc1cc(C)nc(NC(=O)Cc2ccc(F)cc2)n1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(C(C)(C)C)s2)c1,test_scaffolds
COc1ccccc1CC(=O)N1CCN(c2ccccc2F)CC1,test_scaffolds
COC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCC2,test_scaffolds
COc1cc2cc(C(=O)Nc3ccccc3)c(N)nc2cc1OC,test_scaffolds
Fc1ccc(-n2nnnc2-c2c[nH]c3ccccc23)cc1,test_scaffolds
O=S(=O)(c1ccc(Br)cc1)n1nnc2ccccc21,test_scaffolds
Cc1ccc2[nH]cc(-c3nnnn3-c3ccc(F)cc3)c2c1,test_scaffolds
Fc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)cc3)c2c1,test_scaffolds
Cc1ccc(-n2nnnc2-c2c[nH]c3c(F)cc(F)cc23)cc1,test_scaffolds
O=c1c2ccccc2nc(-c2ccco2)n1-c1cccnc1,test_scaffolds
COC1(OC)C(C=Cc2ccc(C)cc2)C(C#N)(C#N)C1(OC)OC,test_scaffolds
COC1(OC)C(C=Cc2ccccc2)C(C#N)(C#N)C1(OC)OC,test_scaffolds
COc1ccc(C2(CNC(=O)CC#N)CCCC2)cc1OC,test_scaffolds
O=C(c1cccc(C(=O)N2CCCCC2)c1)N1CCCCC1,test_scaffolds
CCc1ccc(NC(=O)CCC(=O)NCc2ccccc2)cc1,test_scaffolds
O=C(COc1ccc2ccccc2c1)Nc1ccncc1,test_scaffolds
Oc1ccccc1-n1nc2ccc3nonc3c2n1,test_scaffolds
CN1C(=O)C(O)(CC(=O)c2cccs2)c2ccccc21,test_scaffolds
O=C(Cc1cccc2ccccc12)NCc1ccco1,test_scaffolds
O=C(Nc1cccc(O)c1)c1cccc(C(=O)Nc2cccc(O)c2)c1,test_scaffolds
CC(C)NC(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
COc1ccc(OC)c(NC(=O)C2CCCCC2)c1,test_scaffolds
Cc1cc2n(c(=O)c1C#N)CCN2c1ccccc1,test_scaffolds
O=C(Nc1ccccc1)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
COc1ccc(NC(=O)C2CCCCC2)cc1OC,test_scaffolds
CNc1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
CCOC(=O)c1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
CCOC(=O)c1sc(N(C)C)nc1-c1ccccc1,test_scaffolds
NC(=O)c1cc(Br)c2ccccc2n1,test_scaffolds
Cn1c(=O)cc(Sc2ccc(Cl)cc2)c(=O)n1-c1ccccc1,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)c2cc3ccccc3o2)cc1,test_scaffolds
Cc1cc(=O)oc2c1c(=O)n1c3c(cccc23)CCC1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(OC)cc2)s1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)c2ccccc2)cc1,test_scaffolds
Cc1cccc(C(=O)Nc2nnc(C(C)(C)C)s2)c1,test_scaffolds
Cc1ccccc1S(=O)(=O)n1nnc2ccccc21,test_scaffolds
Cc1cccc(C(=O)n2c(=O)oc3ccccc32)c1,test_scaffolds
CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1N,test_scaffolds
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ncccn1,test_scaffolds
C=CC1(O)c2ccccc2CSc2ccccc21,test_scaffolds
Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2,test_scaffolds
N#Cc1ccc(-c2ccc(OCC(=O)Nc3cccnc3)cc2)cc1,test_scaffolds
COc1ccc(Cl)cc1-c1nc(N)nc(N(C)C)n1,test_scaffolds
CNc1nc(N)nc(-c2cc(Cl)ccc2OC)n1,test_scaffolds
CCNc1nc(N)nc(-c2cc(Cl)ccc2OC)n1,test_scaffolds
COc1cc2c(cc1OC)C(=O)Cc1ccccc1S2,test_scaffolds
CC(=O)Nc1ccc2c(c1)C(=O)Cc1ccccc1S2,test_scaffolds
NC(=O)C1c2ccccc2CSc2ccccc21,test_scaffolds
CNC(=O)c1cc2c(ccc3ccccc32)oc1=O,test_scaffolds
CCNC(=O)NC1c2ccccc2CSc2ccccc21,test_scaffolds
COc1ccccc1C1=NCc2nnc(C)n2-c2ccc(Cl)cc21,test_scaffolds
COc1cccc2c1SCc1ccccc1C2CC(N)=O,test_scaffolds
O=C(c1ccccc1)n1c(=O)oc2cc(Cl)ccc21,test_scaffolds
COc1ccc(Cl)cc1-c1nc(N)nc(N)n1,test_scaffolds
COc1ccc2c(c1)C(=O)Cc1ccccc1S2,test_scaffolds
COC(=O)c1cc2c(ccc3ccccc32)oc1=O,test_scaffolds
OC(COCc1ccccc1)Cn1cnc2ccccc21,test_scaffolds
c1csc(-c2csc3ncnc(N4CCCC4)c23)c1,test_scaffolds
Nc1nc(-c2ccco2)nn1C(=O)c1cccs1,test_scaffolds
O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCCCC1,test_scaffolds
CSc1nc(-c2ccco2)nn1S(C)(=O)=O,test_scaffolds
CCS(=O)(=O)n1nc(-c2ccco2)nc1SC,test_scaffolds
O=C(NC(O)C(Cl)(Cl)Cl)c1ccc2ccccc2n1,test_scaffolds
Cc1c(C(=O)N2CCOCC2)sc(NC(=O)C(C)C)c1C#N,test_scaffolds
Cc1c(C(=O)N2CCOCC2)sc(NC(=O)C2CC2)c1C#N,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(C)cc3C)CC2=O)cc1,test_scaffolds
Cc1ccccc1OCC(=O)N1CCC(C(N)=O)CC1,test_scaffolds
COC(=O)c1c(NC(C)=O)sc(C(=O)N2CCOCC2)c1C,test_scaffolds
Cc1cc(C)c2c(N)c(C(=O)OC(C)C)sc2n1,test_scaffolds
O=C1c2ccccc2C2(O)Nc3[nH]c(=O)[nH]c(=O)c3C12O,test_scaffolds
CCOc1ccccc1C(=O)Nc1nnc(C)s1,test_scaffolds
CCCn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
CC(=O)Oc1ccccc1C(=O)Oc1ccccc1,test_scaffolds
COc1cccc(NC(=O)c2ccccc2NC(=O)c2ccco2)c1,test_scaffolds
CC(C)Cn1c(-c2ccco2)nc2ccccc2c1=O,test_scaffolds
CC1CCCN(C(=O)COc2ccc(F)cc2)C1,test_scaffolds
CCN(CC)S(=O)(=O)c1cccc(-c2csc(C)n2)c1,test_scaffolds
CC(C)n1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
CC(C)n1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
Cn1c(=O)c2c(nc(N3CCCCC3)n2CC(O)CO)n(C)c1=O,test_scaffolds
O=C1CC(O)(C(F)(F)F)Oc2ccc3ccccc3c21,test_scaffolds
O=C(Cc1coc2ccc3ccccc3c12)NCc1cccnc1,test_scaffolds
Cc1nc2ccccc2cc1C(=O)Nc1ccccc1F,test_scaffolds
Cc1nc2ccccc2cc1C(=O)Nc1ccc(F)cc1,test_scaffolds
COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1C(=O)C2,test_scaffolds
CCc1cccc(C)c1NC(=O)C(c1ccccc1)N1CCC1=O,test_scaffolds
Cc1cc(C)n(-c2cc(N3CCOCC3)nc(-c3ccccc3)n2)n1,test_scaffolds
O=C(c1ccc(Oc2ccccc2)cc1)N1CCOCC1,test_scaffolds
CC(=O)N(C)C1(C(=O)Nc2c(C)cccc2C)CCCCC1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1,test_scaffolds
O=C(Cc1ccccc1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(Cl)cc2)s1,test_scaffolds
O=C(c1ccncc1)N1CCN(c2ccccc2)CC1,test_scaffolds
O=C(Nc1ccccn1)c1ccc(C(=O)Nc2ccccn2)cc1,test_scaffolds
Cc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc3ccccc23)o1,test_scaffolds
CCSc1nnc(NC(=O)COc2ccccc2Cl)s1,test_scaffolds
CC(Oc1ccccc1)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
O=C(COc1ccc(Br)cc1)NCc1cccs1,test_scaffolds
CCn1ncc(Br)c1C(=O)Nc1ncc(C)s1,test_scaffolds
Cc1cc(C(F)F)nn1CC(=O)N1CCc2ccccc21,test_scaffolds
C=CCc1cccc2cc(C(=O)NCc3cccnc3)c(=O)oc12,test_scaffolds
Fc1ccc(-n2nc3ccc4nonc4c3n2)cc1,test_scaffolds
CS(=O)(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
C=CCn1c(Oc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
COC(=O)c1cn(CC(=O)Nc2ccccc2)c2ccccc12,test_scaffolds
COC(=O)c1cn(CC(=O)Nc2ccc(C)cc2)c2ccccc12,test_scaffolds
COC(=O)c1cn(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12,test_scaffolds
CC(NC(=O)c1ccccc1)c1ccc2c(c1)OCCCO2,test_scaffolds
CC(NC(=O)c1ccccc1F)c1ccc2c(c1)OCCCO2,test_scaffolds
COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCOC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
CC(=O)Nc1ccc(N2CCn3c2cc(C)c(C#N)c3=O)cc1,test_scaffolds
Cc1ccc(N2CCn3c2cc(C)c(C#N)c3=O)cc1,test_scaffolds
N#CC1C(=O)NC(c2ccccc2)=CC1c1ccccc1,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
COc1cc(C(=O)Oc2ccccc2C(C)=O)cc(OC)c1OC,test_scaffolds
COc1cc2sc(NC(=O)c3ccco3)nc2cc1Cl,test_scaffolds
COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cccnc1,test_scaffolds
O=C(NC1CCCC1)c1cc(-n2cnnc2)ccc1Cl,test_scaffolds
Cc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)c(O)c1,test_scaffolds
O=C(Nc1ccccc1)c1cc(-n2cnnc2)ccc1Cl,test_scaffolds
COc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1,test_scaffolds
COc1ccccc1NC(=O)c1cc(-n2cnnc2)ccc1Cl,test_scaffolds
COc1cccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)c1,test_scaffolds
CCOc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1,test_scaffolds
CN(C(=O)c1cc(-n2cnnc2)ccc1Cl)c1ccccc1,test_scaffolds
Cc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1,test_scaffolds
Cc1cc(C)n2nc(S(=O)(=O)Cc3ccc(Cl)cc3)nc2n1,test_scaffolds
O=C(c1ccccc1)n1c(=O)oc2cc(Br)ccc21,test_scaffolds
COc1cccc(NC(=O)CSc2nnc(-c3ccccc3)o2)c1,test_scaffolds
COc1ccc(C(=O)Oc2ccccc2OC)cc1OC,test_scaffolds
CCSc1nnc(NC(=O)c2ccccc2Cl)s1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2cccc(F)c2)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)Oc2ccc(NC(C)=O)cc2)c1,test_scaffolds
COc1ccc(OC(=O)c2cc(OC)c(OC)c(OC)c2)cc1,test_scaffolds
Cc1nnc(NC(=O)COc2ccccc2C)s1,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(OC)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)C(C)Oc2ccccc2)s1,test_scaffolds
Cc1ccc(OCC(=O)Nc2nnc(C)s2)cc1,test_scaffolds
Cc1nnc(NC(=O)COc2c(C)cccc2C)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(C)c(C)c2)s1,test_scaffolds
CCc1nnc(NC(=O)COc2cccc(C)c2)s1,test_scaffolds
O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,test_scaffolds
Cc1cc2nc(NC(=O)c3ccco3)sc2cc1C,test_scaffolds
CCSc1nnc(NC(=O)c2cccc(C)c2)s1,test_scaffolds
COc1cc(C(=O)Oc2ccccc2)cc(OC)c1OC,test_scaffolds
COc1cccc(OC)c1C(=O)Oc1ccccc1,test_scaffolds
COc1cccc(OC)c1C(=O)Nc1ccccc1-n1cccc1,test_scaffolds
COc1ccc(OCC(=O)Nc2cccc3cccnc23)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCCc2ccccc2)cc1,test_scaffolds
Cc1cccc(NC(=O)CCCc2ccccc2)n1,test_scaffolds
O=S(=O)(Nc1ccccc1-n1cccc1)c1ccc(F)cc1,test_scaffolds
COc1cccc(C(=O)Oc2ccccc2OC)c1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
CCSc1nnc(NC(=O)COc2cccc(C)c2)s1,test_scaffolds
Cc1cccc(OCC(=O)Nc2cccc3cccnc23)c1,test_scaffolds
CSc1nnc(NC(=O)c2ccccc2Cl)s1,test_scaffolds
CSc1nnc(NC(=O)c2ccc(Br)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(C(F)(F)F)cc2)s1,test_scaffolds
Cc1nc2cc(S(N)(=O)=O)ccc2n1-c1ccccc1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(C(F)(F)F)cc2)s1,test_scaffolds
O=C(Nc1nc2c(Cl)cccc2s1)c1ccco1,test_scaffolds
COc1ccccc1C(=O)Nc1nnc(SC)s1,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(SC)s2)cc1,test_scaffolds
CSc1nnc(NC(=O)c2cccc(C)c2)s1,test_scaffolds
CSc1nnc(NC(=O)c2ccc(C)cc2)s1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(SC)s2)c1OC,test_scaffolds
O=C(OCc1ccccc1)c1cncc(Br)c1,test_scaffolds
O=C(Nc1cccc2cccnc12)c1cncc(Br)c1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(C)s2)c1OC,test_scaffolds
Cc1ccccc1OCC(=O)Nc1cccc2cccnc12,test_scaffolds
CC(Oc1ccccc1)C(=O)Nc1cccc2cccnc12,test_scaffolds
O=C(CCC1CCCC1)Nc1cccc2cccnc12,test_scaffolds
CCc1nnc(NC(=O)C(C)Oc2ccc(C)cc2)s1,test_scaffolds
Cc1ccc(OCC(=O)Nc2cccc3cccnc23)cc1,test_scaffolds
Cc1nnc(NC(=O)C(C)Oc2ccccc2C)s1,test_scaffolds
O=S(=O)(Nc1cccc2cccnc12)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(C(=O)Oc2cccc(O)c2)cc1OC,test_scaffolds
COc1ccc(C(=O)Oc2ccccc2O)cc1OC,test_scaffolds
COc1cc(OC)c(C(=O)Nc2nnc(C)s2)cc1OC,test_scaffolds
COc1cc(OC)c(C(=O)Oc2ccccc2O)cc1OC,test_scaffolds
O=C(CCCc1ccccc1)Nc1cccc(O)c1,test_scaffolds
CCc1nnc(NC(=O)c2cc(OC)c(OC)cc2OC)s1,test_scaffolds
COc1cc(OC)c(C(=O)Oc2ccccc2OC)cc1OC,test_scaffolds
Cc1ccc(NC(=O)CCCc2ccccc2)nc1,test_scaffolds
Cc1ccnc(NC(=O)c2cccc(NC(=O)C3CCCC3)c2)c1,test_scaffolds
COC(=O)c1ccc(OC(=O)C2CCCCC2)c(OC)c1,test_scaffolds
O=C(c1ccccc1Cl)n1c(=O)oc2ccccc21,test_scaffolds
CCN(CC)C(=O)CSc1nc2ccccc2o1,test_scaffolds
O=c1c2c(nc3n1CCCCC3)sc1c(O)cccc12,test_scaffolds
C=CCN1C(=O)C(O)(CC(=O)c2cccs2)c2ccccc21,test_scaffolds
CCCN1C(=O)C(O)(CC(=O)c2cccs2)c2ccccc21,test_scaffolds
COc1ccc(C(=O)Oc2ccccc2)cc1OC,test_scaffolds
CCCC(=O)Nc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1ccccc1Cl,test_scaffolds
Cc1cccc2sc(NC(=O)C3CCCO3)nc12,test_scaffolds
O=C(Cc1c(F)cccc1Cl)NCc1ccccc1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)NC1CCCC1,test_scaffolds
Cc1nc(C)c2c(C)n(-c3ccccc3)nc(C)c1-2,test_scaffolds
COc1ccc2cc(S(=O)(=O)NCC3CCCO3)ccc2c1,test_scaffolds
O=C(CCCc1ccccc1)Nc1ccccc1O,test_scaffolds
NC(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1,test_scaffolds
Cc1ccc2nc(NC(=O)C3CCCO3)sc2c1,test_scaffolds
COC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C)c1C,test_scaffolds
O=C(NCc1ccncc1)C1CC1c1ccccc1,test_scaffolds
O=C1NC(C(Cl)(Cl)Cl)Oc2ccccc21,test_scaffolds
O=C(NC(n1cnccc1=O)C(Cl)(Cl)Cl)c1ccco1,test_scaffolds
O=C(Nc1ccccc1Br)NC1CC1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(Cl)cc1,test_scaffolds
CCOC(=O)c1cnc(SC)nc1N1CCOCC1,test_scaffolds
CCC(NC(=O)Cc1ccccc1)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)Nc2ccn(Cc3ccc(F)cc3)n2)o1,test_scaffolds
Cc1ccc(C(=O)NC(C)C2CC3CCC2C3)s1,test_scaffolds
COc1ccc(NC(=O)c2coc3ccccc23)cc1OC,test_scaffolds
COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)C1,test_scaffolds
Cc1ccc(C(=O)Nc2nc3c(s2)CCCC3)o1,test_scaffolds
CCSc1nnc(NC(=O)C(CC)Oc2ccccc2)s1,test_scaffolds
Cc1cc2c(=O)n(NC(=O)c3ccn(C)n3)c(C)nc2s1,test_scaffolds
CCOC(=O)c1sc2nc(C(F)F)cc(C)c2c1N,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(C(F)(F)F)ccc1F,test_scaffolds
CCc1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OC)c(Cl)c2)s1,test_scaffolds
CC(C)(C)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COc1ccc(OCc2cccc(C(=O)Nc3cc(C)on3)c2)cc1,test_scaffolds
Cn1nccc1CNC(=O)c1c(Cl)cnn1C,test_scaffolds
Cc1cc(C(=O)NC(C)c2ccc3c(c2)OCO3)cs1,test_scaffolds
CC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1,test_scaffolds
Cc1c(Br)c(C(=O)N2CCc3ccccc32)nn1C,test_scaffolds
CCOc1ccc2nc(NC(=O)c3ccc(C)o3)sc2c1,test_scaffolds
Cc1cc(Cl)ccc1OCC(=O)NCc1cccs1,test_scaffolds
COc1ccc(NC(=O)NC2CCCCC2)c(OC)c1,test_scaffolds
Cc1nn(C)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(C1CCCO1)N1CCN(c2ccccc2)CC1,test_scaffolds
O=C(Nc1ccccc1NC(=O)C1CCCO1)C1CCCO1,test_scaffolds
CC1Cc2ccccc2N1C(=O)c1nn(C)cc1Br,test_scaffolds
Cc1ccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)o1,test_scaffolds
COc1ccc(C(=O)NCC2COc3ccccc3O2)cc1OC,test_scaffolds
O=C(CCC1COc2ccccc2O1)Nc1ccc(Cl)cn1,test_scaffolds
Cc1ccnc(NC(=O)CCC2COc3ccccc3O2)c1,test_scaffolds
CC(C)CCn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
COc1ccc(-c2ccc3c(N)c(C#N)sc3n2)cc1,test_scaffolds
Cc1nc2sc3c(=O)[nH]c(=O)[nH]c3c2c(C)c1C,test_scaffolds
CCc1c(C)nc2sc3c(=O)[nH]c(=O)[nH]c3c2c1C,test_scaffolds
Cc1cc(-c2cccs2)c2c(n1)sc1c(=O)[nH]c(=O)[nH]c12,test_scaffolds
Cc1cccc(N2CC(=O)N=C2Nc2nc(C)cc(C)n2)c1,test_scaffolds
Clc1ccccc1-n1nc2ccc3nonc3c2n1,test_scaffolds
Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1C,test_scaffolds
O=S(=O)(NC1CC2CCC1C2)c1ccc(Br)cc1,test_scaffolds
O=S(=O)(NC1CC2CCC1C2)c1ccc(F)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C2CCCCC2)cc1C,test_scaffolds
NC(=O)COc1ccc(C=c2sc3n(c2=O)CCCN=3)cc1,test_scaffolds
O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)N1CCOCC1,test_scaffolds
O=C(Nc1nc(-c2ccccc2)cs1)N1CCOCC1,test_scaffolds
Cc1sc2ncnc(NCc3ccncc3)c2c1C,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1OCC,test_scaffolds
COCc1nnc(NC(=O)c2ccc(SC)cc2OC)s1,test_scaffolds
CC(Oc1ccccc1)C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
COCc1nnc(NC(=O)C(C)Oc2ccccc2)s1,test_scaffolds
CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,test_scaffolds
COCc1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
CC(C)(C)Cc1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
OC(COc1cccc2ccccc12)Cn1ccnc1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1ccccc1Br,test_scaffolds
CCOc1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
CCOc1ccc(C(=O)NC(C)C2COc3ccccc3O2)cc1,test_scaffolds
Cc1cc(C)n(CC(O)COCc2ccco2)n1,test_scaffolds
O=C(Oc1ccc2ccc(=O)oc2c1)N1CCOCC1,test_scaffolds
CCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
O=C(COC(=O)c1cccnc1)Nc1nc(-c2ccccc2)cs1,test_scaffolds
O=C(COC(=O)c1cccnc1)Nc1ccc2ccccc2c1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1ccccc1O,test_scaffolds
O=C(CSc1nccn1Cc1ccccc1)Nc1nccs1,test_scaffolds
NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,test_scaffolds
CCNS(=O)(=O)c1ccc(-c2ccc(-n3cnnn3)cc2)cc1,test_scaffolds
O=C(Nc1cccc(N2CCOCC2)c1)c1cccs1,test_scaffolds
c1ccc(-c2csc(N3CCN(c4ncccn4)CC3)n2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCOCC2)c(C)c1-n1cnnn1,test_scaffolds
CCOc1ccc(N2CC(C(=O)Nc3ccccc3C)CC2=O)cc1,test_scaffolds
CN(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O,test_scaffolds
Cc1ccc(CNC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1,test_scaffolds
CC(=O)Nc1ccc(C2Nc3ccc(C)cc3-c3cc(C)nn32)cc1,test_scaffolds
COc1cc(O)ccc1C1Nc2ccc(C)cc2-c2cc(C)nn21,test_scaffolds
CC(=O)Nc1ccc(C2Nc3ccccc3-c3cc(C)nn32)cc1,test_scaffolds
COc1cc(O)ccc1C1Nc2ccccc2-c2cc(C)nn21,test_scaffolds
Cc1cccc(OCC(=O)N2CCC(C(N)=O)CC2)c1C,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)c(Cl)c1Cl,test_scaffolds
Cc1c(C#N)c2ccccc2n1CC(=O)NCc1cccnc1,test_scaffolds
CCOc1cccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(Cl)cc3F)CC2=O)cc1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(F)c(F)c3)CC2=O)cc1,test_scaffolds
CCOc1cccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)c1,test_scaffolds
O=C(Nc1ccccc1C(F)(F)F)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
CCOc1cccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)c1,test_scaffolds
O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1cccnc1,test_scaffolds
O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1,test_scaffolds
COc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1C,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1,test_scaffolds
N#Cc1ccc2ccn(CC(=O)NCCc3ccccc3)c2c1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(C(C)C)cc2)s1,test_scaffolds
c1cncc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1,test_scaffolds
Fc1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1,test_scaffolds
CCOC(=O)C1=C(c2ccccc2)NC(=O)C2c3ccccc3CC12,test_scaffolds
COc1ccccc1C(=O)Oc1ccc(NC(C)=O)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccccc2Cl)cc1,test_scaffolds
O=c1oc2ccccc2cc1-c1ccc(O)cc1O,test_scaffolds
COc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C,test_scaffolds
COc1cc(S(=O)(=O)N2CCCC2)c(C)cc1C,test_scaffolds
CCOc1ccc(Cl)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCOc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
CCOc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(C)C,test_scaffolds
COc1cc(C)c(Cl)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCOc1cc(C)c(Cl)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCOc1cc(Br)ccc1S(=O)(=O)N1CCCC1,test_scaffolds
CCOc1cc(Cl)c(S(=O)(=O)N2CCCC2)cc1Cl,test_scaffolds
CCc1nnc2n1N=C(c1ccc(OC)cc1)CS2,test_scaffolds
Cc1nnsc1C(=O)Nc1ccccc1Cl,test_scaffolds
Cc1nnsc1C(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
COC(=O)c1cccc(NC(=O)c2cnoc2C)c1,test_scaffolds
Cc1oncc1C(=O)Nc1cccc(Cl)c1C,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2snnc2C)cc1,test_scaffolds
COC(=O)c1cccc(NC(=O)c2snnc2C)c1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1snnc1C,test_scaffolds
Cc1nnsc1C(=O)Nc1cc(F)cc(F)c1,test_scaffolds
Cc1nnsc1C(=O)Nc1cccc(Cl)c1C,test_scaffolds
Cc1nnsc1C(=O)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1nnsc1C(=O)Nc1cccc(Cl)c1Cl,test_scaffolds
COc1ccc(OC)c(NC(=O)c2snnc2C)c1,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1nnsc1-c1nn2c(-c3ccccc3)nnc2s1,test_scaffolds
Cc1nnsc1C(=O)N(C)c1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1nnsc1C(=O)Nc1cc(Cl)ccc1Cl,test_scaffolds
Cc1ccc(F)cc1NC(=O)c1snnc1C,test_scaffolds
Cc1cc(Cl)ccc1N(C)C(=O)c1snnc1C,test_scaffolds
Fc1cccc(-c2nnc3sc(-c4ccco4)nn23)c1,test_scaffolds
COc1ccc(NC(=O)c2cnoc2C)cc1OC,test_scaffolds
COc1ccc(NC(=O)c2cnoc2C)c(OC)c1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1cnoc1C,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cnoc2C)c1,test_scaffolds
COc1ccc(NC(=O)c2snnc2C)cc1OC,test_scaffolds
CCc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,test_scaffolds
CC12CC(c3ccccc3O1)C(C(=O)OCc1ccccc1)C(=O)N2,test_scaffolds
Cc1ccc(-c2nnc(SCC(=O)N3CCOCC3)o2)cc1,test_scaffolds
O=C(CSc1nnc(-c2ccco2)o1)N1CCCC1,test_scaffolds
ClC1(Cl)CC1CSc1nnc(-c2ccncc2)o1,test_scaffolds
Cc1ccccc1-c1nnc(SCC(=O)N2CCCCC2)o1,test_scaffolds
Cc1ccccc1-c1nnc(SCC(=O)N2CCOCC2)o1,test_scaffolds
CN(C)C(=O)CCSc1nc2cc(Cl)ccc2o1,test_scaffolds
CCNC(=O)CCSc1nc2cc(Cl)ccc2o1,test_scaffolds
O=C(CCSc1nc2cc(Cl)ccc2o1)N1CCOCC1,test_scaffolds
Cc1ccc(NC(=O)CS(=O)(=O)c2ccc3ccccc3c2)cc1,test_scaffolds
O=C(CS(=O)(=O)c1ccc2ccccc2c1)N1CCCC1,test_scaffolds
Cc1ccccc1NC(=O)CS(=O)(=O)c1ccc2ccccc2c1,test_scaffolds
Cc1cc(Cl)c(S(=O)(=O)N2CCCC2)cc1OCC(N)=O,test_scaffolds
O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccco1,test_scaffolds
Cc1nnc(CC(=O)c2ccccc2Cl)s1,test_scaffolds
COc1ccc(C(=O)Cc2nnc(C)s2)c(OC)c1,test_scaffolds
Nc1ccccc1C(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1,test_scaffolds
CCOC(=O)Nc1nc(C)c(C(=O)c2ccccc2)s1,test_scaffolds
COC(=O)Nc1nc(C)c(C(=O)c2ccccc2)s1,test_scaffolds
CNc1nc(C)c(C(=O)c2ccc(Cl)cc2)s1,test_scaffolds
Cc1ccc(S(=O)(=O)c2cc3ccc(C)n3cn2)cc1,test_scaffolds
CCOC(=O)CC1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1,test_scaffolds
CCC1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)c1cccs1,test_scaffolds
Cc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,test_scaffolds
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cccc(Cl)c1,test_scaffolds
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1,test_scaffolds
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cccc(F)c1,test_scaffolds
Cc1nnc(SCc2ccc3c(c2)OCCO3)s1,test_scaffolds
Cc1sc2c(c1C)c(=O)nc1scc(C)n12,test_scaffolds
Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)N2CCCC2)c1C,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
COc1cccc(S(=O)(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NC(C)C(=O)NCc2ccccn2)c1,test_scaffolds
O=C(Nc1nsc(-c2ccccc2)n1)c1ccccc1,test_scaffolds
O=C(CNS(=O)(=O)c1c(Cl)cccc1Cl)N1CCCC1,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCCC1,test_scaffolds
CN(C)C(=O)Oc1ccc(OCc2nc3ccccc3[nH]2)cc1,test_scaffolds
O=c1[nH]n(CCc2ccccn2)c(=O)c(Cl)c1Cl,test_scaffolds
COc1ccc(C2=Nc3ccccc3N(C(C)=O)C2C)cc1OC,test_scaffolds
CCOc1nc(C)ccc1-c1noc(-c2ccco2)n1,test_scaffolds
COc1nc(C)ccc1-c1noc(-c2ccco2)n1,test_scaffolds
O=c1[nH]c(-c2ccccn2)nc2scc(-c3ccccc3)c12,test_scaffolds
CC(=O)N1CCC(=O)N(CCC(C)C)c2ccccc21,test_scaffolds
O=C(OCCn1cnc2ccccc2c1=O)c1ccncc1,test_scaffolds
COC(C)C(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1cc(=O)oc2cc(OCCn3ccnc3)ccc12,test_scaffolds
COc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1,test_scaffolds
COc1cccc(CCNC(=O)Nc2ccccc2)c1,test_scaffolds
O=C(CC1(O)C(=O)Nc2ccccc21)c1cccs1,test_scaffolds
Cc1cccc2c(C(N)=O)c3c(nc12)C(C)CCC3,test_scaffolds
CCn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
COc1ccc(NC(=O)CSc2nc3n(n2)CCC3)cc1,test_scaffolds
O=C(CCc1nc2ccccc2[nH]1)CCc1nc2ccccc2[nH]1,test_scaffolds
Cc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccc(C)cc2)cc1,test_scaffolds
CC(=O)Oc1ccccc1OCc1nc2ccccc2n1C(C)=O,test_scaffolds
O=C1OC(C2COC3(CCCCC3)O2)C2OC3(CCCCC3)OC12,test_scaffolds
CC(=O)Nc1nc(C)nc(-c2ccccc2OC(C)=O)n1,test_scaffolds
Brc1ccc(-c2cnc3n2CCC3)cc1,test_scaffolds
Cc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
Nc1nc(SCC(=O)c2ccc(Br)cc2)n[nH]1,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2)n(N)c1=O,test_scaffolds
COc1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N,test_scaffolds
COc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
COc1cccc(OC)c1OC(=O)c1ccccc1,test_scaffolds
CC(=O)Oc1c(Cl)cc(Cl)c2cccnc12,test_scaffolds
CC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C2OC(C)(C)OC12,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)Oc1ccccn1,test_scaffolds
COc1ccc(OC)c(NC(=O)Oc2ccccn2)c1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)Oc1ccccn1,test_scaffolds
COc1ccc(NC(=O)NCCc2ccccc2)cc1,test_scaffolds
OC(COc1ccccc1)CSc1nnnn1-c1ccccc1,test_scaffolds
O=C(Nc1ccccc1Cl)OCc1ccco1,test_scaffolds
O=C(Nc1cccc(Cl)c1)OCc1ccco1,test_scaffolds
COc1ccc(OC)c(NC(=O)NCCc2ccccc2)c1,test_scaffolds
COc1ccccc1NC(=O)NCCc1ccccc1,test_scaffolds
COc1cc2c(c(OC)c1)C1CCCCC1C(=O)C2,test_scaffolds
Cc1cccc(C)c1NC(=O)N(C)C1CCCCC1,test_scaffolds
COc1ccc(OC)c(NC(=O)NC2CCCCC2)c1,test_scaffolds
O=C(Nc1ccc(Br)cc1)OCc1ccco1,test_scaffolds
Cc1cccc(C)c1NC(=O)NCCc1ccccc1,test_scaffolds
COc1ccccc1NC(=O)Oc1ccc(Cl)cn1,test_scaffolds
CCOC(=O)n1c(=O)[nH]cc(-c2ccccc2)c1=O,test_scaffolds
O=C(Cc1ccccc1)c1ccccc1C(=O)N1CCCC1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)Oc1ccccn1,test_scaffolds
COc1cc(Cl)ccc1NC(=O)Oc1ccccn1,test_scaffolds
O=C(Nc1ncccn1)Nc1cccc2ccccc12,test_scaffolds
CNc1cccc2c1c(=O)c1ccccc1c(=O)n2C,test_scaffolds
Cn1c(=O)c2ccccc2c(=O)c2cc(Cl)ccc21,test_scaffolds
COc1cc(OC)c(NC(=O)Oc2ccccn2)cc1Cl,test_scaffolds
O=S(=O)(CCCc1ccccc1)c1ccccc1,test_scaffolds
COc1ccc(NC(=O)N(CCO)C2CCCCC2)c(OC)c1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)OCc2ccco2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)OCc1ccco1,test_scaffolds
O=C(Nc1ccccc1)n1c(=O)oc2ccccc21,test_scaffolds
Cn1c(SCc2nc3n(n2)CCCCC3)nc2ccccc2c1=O,test_scaffolds
COC(=O)c1nc2ccccc2c(C)c1C(=O)OC,test_scaffolds
c1ccc(COC2COC3C(OCc4ccccc4)COC23)cc1,test_scaffolds
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Cl,test_scaffolds
CC1(C)OC2C(CO)OC(n3cnc4c(=O)[nH]c(N)nc43)C2O1,test_scaffolds
Cc1cnc(SCc2nc3ccccc3[nH]2)c(C#N)c1,test_scaffolds
COC(=O)N1CCCC1C(O)(c1ccccc1)c1ccccc1,test_scaffolds
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1Br,test_scaffolds
COc1ccc(Cl)cc1-c1nc(N)nc(NC(C)C)n1,test_scaffolds
COc1cccc(COC(=O)Cn2c(=O)sc3ccccc32)c1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1ccccc1Cl,test_scaffolds
COc1ccc(OC(=O)Cn2c(=O)sc3ccccc32)cc1OC,test_scaffolds
Cc1cccc(OC(=O)Cn2c(=O)sc3ccccc32)c1,test_scaffolds
COc1ccccc1OC(=O)Cn1c(=O)sc2cccc(Cl)c21,test_scaffolds
O=C(Cc1cccc(Br)c1)NCc1ccccc1,test_scaffolds
Cc1ccc(OC(=O)Cn2c(=O)sc3ccccc32)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2)cc1,test_scaffolds
COc1cc(NC2=CC(=O)OC2)cc(OC)c1OC,test_scaffolds
Cc1ccc(-c2nc3ccccc3c(=O)n2N)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccccc2)o1,test_scaffolds
COc1ccc(NC(=O)NC2CCCC(C)C2)cc1,test_scaffolds
CC(=O)OC(C(=O)NCc1ccc(C)cc1C)c1ccccc1,test_scaffolds
COc1ccc(CNC(=O)C(OC(C)=O)c2ccccc2)cc1,test_scaffolds
CC(=O)OC(C(=O)NCc1ccccc1)c1ccccc1,test_scaffolds
Cc1nc(C)c(C#N)c(-c2ccc(Cl)cc2)c1C#N,test_scaffolds
Cc1nc(C)c(C#N)c(-c2c(F)cccc2Cl)c1C#N,test_scaffolds
O=C(Cn1c(=O)sc2ccccc21)OCc1ccccc1,test_scaffolds
COc1ccccc1C(=O)Nc1nc2ccccc2[nH]1,test_scaffolds
Cc1ccc(C(=O)c2ccccc2)c(NC(=O)c2ccccn2)c1,test_scaffolds
O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)c1cccs1,test_scaffolds
COc1ccc(CCNc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)cc1OC,test_scaffolds
CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2C1c1ccncc1,test_scaffolds
Cc1cc(C)n2nc(-c3nc4nc(C)cc(C)n4n3)nc2n1,test_scaffolds
CCc1cccc(C)c1NC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
Cc1ccc(C(=O)Cn2cnc3ccccc32)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
COc1ccc2c(c1)NC1(O)c3ccccc3C(=O)C21O,test_scaffolds
O=S(=O)(NCc1ccco1)c1cccc(-n2cnnn2)c1,test_scaffolds
Cc1nn2c(-c3ccc(Br)cc3)csc2nc1=O,test_scaffolds
CCn1c(SCC(=O)NCc2cccs2)nnc1-c1ccco1,test_scaffolds
CCCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)Nc2cccc(F)c2)n1C,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2F)n1C,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1C,test_scaffolds
CCn1nnnc1SCC(=O)Nc1nc(C)c(C)s1,test_scaffolds
CCn1nnnc1SCC(=O)NCc1ccc(OC)cc1,test_scaffolds
Cc1ccc(C(=O)NCc2ccco2)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCC(=O)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1,test_scaffolds
CC(=O)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O,test_scaffolds
COc1ccc2nc(SCC(=O)NC(C)(C)C)c(C#N)cc2c1,test_scaffolds
COc1ccc2cc(C#N)c(SCC(=O)OC(C)C)nc2c1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1ccc2nccnc2c1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1ccc2nccnc2c1,test_scaffolds
O=C(NCc1ccccc1Cl)c1ccc2nccnc2c1,test_scaffolds
CCc1cc2ccc(C)c(C)c2nc1SCC(N)=O,test_scaffolds
Cc1cccc2cc(C#N)c(SCC(=O)NC(C)(C)C)nc12,test_scaffolds
CCC(C)NC(=O)CSc1nc2c(C)cccc2cc1C#N,test_scaffolds
CCOC(=O)C(C)Sc1nc2cc(OC)ccc2cc1C#N,test_scaffolds
Cc1ccc(-c2nnn(CC(=O)N3CCCc4ccccc43)n2)o1,test_scaffolds
Cc1cnc(C(=O)Nc2ccc(-n3cnnn3)cc2)cn1,test_scaffolds
O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCCCC1,test_scaffolds
O=C(NC1CCCCCC1)c1cccc(-n2cnnn2)c1,test_scaffolds
CC(=O)N(Cc1ccc(C)cc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O,test_scaffolds
CC(=O)N(Cc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O,test_scaffolds
Cc1cc(C)c2nc(SCC(N)=O)c(C#N)cc2c1,test_scaffolds
CCc1ccc2nc(SCC(N)=O)c(C#N)cc2c1,test_scaffolds
CCC(C)NC(=O)CSc1nc2ccc(OC)cc2cc1C#N,test_scaffolds
CC(C)(C)c1csc(NC(=O)CNC(=O)c2ccco2)n1,test_scaffolds
CCN(CC)C(=O)CSc1nc2ccccc2cc1C,test_scaffolds
CCC(=O)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O,test_scaffolds
CCc1ccc2nc(SCC(=O)OC)c(C#N)cc2c1,test_scaffolds
COC(=O)CSc1nc2ccc(C)cc2cc1C#N,test_scaffolds
Cc1ccccc1NC(=O)CSc1nnc(-c2cccc(O)c2)o1,test_scaffolds
Cc1cccc(NC(=O)CSc2nnc(-c3cccc(O)c3)o2)c1,test_scaffolds
O=C(CSc1nnc(-c2cccc(O)c2)o1)Nc1ccc(F)cc1,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(-c3cccc(O)c3)o2)cc1,test_scaffolds
CC(Sc1nnc(-c2ccc(O)cc2)o1)C(=O)Nc1ccccc1,test_scaffolds
CC(C)OC(=O)CSc1nnc(-c2cccnc2)o1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1,test_scaffolds
O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCOCC1,test_scaffolds
O=C(Nc1ccccc1NC(=O)c1ccco1)c1ccccc1,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2)c2ccccc2n1,test_scaffolds
Cc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1C,test_scaffolds
COC(=O)CSc1nnc(-c2cccnc2)o1,test_scaffolds
CCOC(=O)CSc1nnc(-c2cccnc2)o1,test_scaffolds
O=C(COc1cccc(-n2cnnn2)c1)Nc1ccccc1,test_scaffolds
O=C(Oc1ccc(Cl)cc1)c1ccc(-n2cnnn2)cc1,test_scaffolds
O=C(Oc1cccc(-n2cnnn2)c1)c1ccco1,test_scaffolds
O=C(Nc1ncnc2nc[nH]c12)c1sc2ccccc2c1Cl,test_scaffolds
O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccccc1,test_scaffolds
O=C(CSc1nnc(-c2ccccc2O)o1)Nc1ccccc1,test_scaffolds
Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3O)o2)c1,test_scaffolds
COC(=O)CSc1nc2cc(OC)c(OC)cc2cc1C,test_scaffolds
COc1ccc2nc3sc(C(=O)N4CCCC4)c(N)c3cc2c1,test_scaffolds
Cc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)COc1cccc(-n2cnnn2)c1,test_scaffolds
CCN(CC)C(=O)CSc1nc2ccc(OC)cc2cc1C,test_scaffolds
Cc1cc(C)c2cc(C#N)c(SCC(N)=O)nc2c1,test_scaffolds
Cc1cc2cc(C#N)c(SCC(N)=O)nc2cc1C,test_scaffolds
CCN(CC)C(=O)CSc1nc2cc(C)c(C)cc2cc1C#N,test_scaffolds
O=S(=O)(Nc1nnc(Cc2ccccc2)s1)c1ccc(F)cc1,test_scaffolds
CCCn1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
COc1ccc(C(C)NC(=O)c2ccc3nccnc3c2)cc1,test_scaffolds
COC(=O)C(C)Sc1cc(C)nc2ccc(OC)cc12,test_scaffolds
CCc1nc(SCC(=O)Nc2nccs2)c2ccccc2n1,test_scaffolds
COc1ccc2[nH]c(=O)c(CN(C(C)=O)C3CCCC3)cc2c1,test_scaffolds
CCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1,test_scaffolds
Cc1ccc2nc3sc(C(=O)N4CCCC4)c(N)c3cc2c1,test_scaffolds
Cc1nc(NC(=O)C2CC2)sc1C(=O)NC1CCCCC1,test_scaffolds
CCC(=O)N(Cc1ccc(C)cc1)Cc1cc2ccc(C)cc2[nH]c1=O,test_scaffolds
CCc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(C)=O)cc2c1,test_scaffolds
CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(C)=O)cc2c1,test_scaffolds
CCC(=O)N(Cc1ccccc1)Cc1cc2cc(CC)ccc2[nH]c1=O,test_scaffolds
CCC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1,test_scaffolds
CC(=O)N(Cc1ccc(F)cc1)Cc1cc2cccc(C)c2[nH]c1=O,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1C,test_scaffolds
Cn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccco1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl,test_scaffolds
Fc1ccc(-c2nsc3c(N4CCCC4)ncnc23)cc1,test_scaffolds
Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1C1CC1,test_scaffolds
O=C(NC1CCCc2ccccc21)c1cccc(-n2cnnn2)c1,test_scaffolds
Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C1CC1,test_scaffolds
CC(=O)N(C)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCC(=O)N(C)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCc1cc2cccc(C)c2nc1SCC(N)=O,test_scaffolds
CCc1cc2cc(C)cc(C)c2nc1SCC(N)=O,test_scaffolds
CCc1cc2cc(C)c(C)cc2nc1SCC(N)=O,test_scaffolds
NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,test_scaffolds
CNC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,test_scaffolds
CCn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1,test_scaffolds
CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1,test_scaffolds
Cn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccco1,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1,test_scaffolds
Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2C)c1,test_scaffolds
CCc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1C,test_scaffolds
Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2C)c1C,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)c(C)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccco3)n2C)c1,test_scaffolds
CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccco1,test_scaffolds
Cn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccco1,test_scaffolds
Cc1ccc2cc(C#N)c(SCC(N)=O)nc2c1C,test_scaffolds
CCN(CC)C(=O)CSc1nc2c(C)c(C)ccc2cc1C#N,test_scaffolds
COC(=O)CSc1nc2c(C)c(C)ccc2cc1C#N,test_scaffolds
CCc1cc2ccc(C)cc2nc1SCC(N)=O,test_scaffolds
CN(C)S(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1cc(NC(=O)Cn2nnc(-c3ccc(N)cc3)n2)no1,test_scaffolds
COc1ccccc1CNC(=O)Cc1c[nH]c2ccccc12,test_scaffolds
COc1cccc(CNC(=O)Cc2c[nH]c3ccccc23)c1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NCc1ccc(F)cc1,test_scaffolds
Cc1ccc(CNC(=O)Cc2c[nH]c3ccccc23)cc1,test_scaffolds
CC(=O)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O,test_scaffolds
CCC(=O)N(Cc1ccccc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O,test_scaffolds
CC(=O)N(Cc1ccc(C)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O,test_scaffolds
CC(=O)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O,test_scaffolds
CCC(=O)N(Cc1ccc(C)cc1)Cc1cc2cccc(C)c2[nH]c1=O,test_scaffolds
CC(=O)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O,test_scaffolds
CC(=O)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O,test_scaffolds
CCC(=O)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1,test_scaffolds
CC(=O)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1,test_scaffolds
Cc1cc(NC(=O)Cn2nnc(-c3ccccc3N)n2)no1,test_scaffolds
CC(=O)c1cc2c(cc1NC(=O)c1ccco1)OCO2,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1,test_scaffolds
COc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1,test_scaffolds
COc1cc(NC(=O)c2cnccn2)ccc1-n1cnnn1,test_scaffolds
O=C(Cn1nnc(-c2cccs2)n1)c1ccc2c(c1)OCCO2,test_scaffolds
O=C(Cn1nnc(-c2cccnc2)n1)NCc1ccc(F)cc1,test_scaffolds
CCn1cc(C(=O)NCCc2ccccc2)c(=O)c2ccc(C)nc21,test_scaffolds
CCn1cc(C(=O)NCCc2cccc(C)c2)c(=O)c2ccc(C)nc21,test_scaffolds
Nn1cnnc1SCC(=O)NCCc1ccccc1,test_scaffolds
Cc1cc2cc3c(cc2nc1SCC(=O)N1CCCC1)OCO3,test_scaffolds
Cc1cc(NC(=O)CSc2ncnc3sc(C)c(C)c23)no1,test_scaffolds
Cc1cc(C)cc(-c2nnc(SCC(=O)N3CCOCC3)o2)c1,test_scaffolds
COc1ccc2c(c1)cc(C)c1nnc(SCc3cccnc3)n12,test_scaffolds
O=C(CSc1nnc(-c2ccccc2F)o1)N1CCCCC1,test_scaffolds
CC1CCCCN1C(=O)CSc1nnc(-c2ccccc2F)o1,test_scaffolds
O=C(CSc1nnc(-c2ccccc2F)o1)N1CCOCC1,test_scaffolds
CC1CCN(C(=O)CSc2nnc(-c3ccccc3F)o2)CC1,test_scaffolds
COc1cc2cc(C)c(SCC(N)=O)nc2cc1OC,test_scaffolds
COc1cc2cc(C)c(SCC(=O)OC(C)C)nc2cc1OC,test_scaffolds
CNC(=O)CSc1nc2cc(OC)c(OC)cc2cc1C,test_scaffolds
COc1ccc(-c2nnc(SCC(=O)N3CCCC(C)C3)o2)cc1,test_scaffolds
O=C(CSc1nnc(-c2cccc(F)c2)o1)N1CCCCC1,test_scaffolds
CC1CCCCN1C(=O)CSc1nnc(-c2cccc(F)c2)o1,test_scaffolds
CC1CCCN(C(=O)CSc2nnc(-c3cccc(F)c3)o2)C1,test_scaffolds
O=C(CSc1nnc(-c2cccc(F)c2)o1)N1CCOCC1,test_scaffolds
CC1CCN(C(=O)CSc2nnc(-c3cccc(F)c3)o2)CC1,test_scaffolds
O=C(CSc1nnc(-c2cccs2)o1)NCc1cccs1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC1CCCCN1C(=O)CSc1nnc(-c2ccc(F)cc2)o1,test_scaffolds
CC1CCCN(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)C1,test_scaffolds
CC1CCN(C(=O)CSc2nnc(-c3ccc(F)cc3)o2)CC1,test_scaffolds
CCc1nc2ccccc2c(=O)n1CC(=O)NCc1ccccc1,test_scaffolds
COc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1C,test_scaffolds
Cn1c(SCC(=O)NCc2cccs2)nnc1-c1ccco1,test_scaffolds
Cn1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O,test_scaffolds
CCn1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O,test_scaffolds
Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1,test_scaffolds
Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccco1,test_scaffolds
COc1ccc(-c2nnc(SCC(=O)N3CCC(C)CC3)o2)cc1,test_scaffolds
COc1ccc(-c2nnc(SCC(=O)N3CCCCC3C)o2)cc1,test_scaffolds
Cc1cc(C)c2nc(SCC(N)=O)cc(C)c2c1,test_scaffolds
COc1cccc2cc(C(=O)Nc3cc(C)on3)c(=O)oc12,test_scaffolds
Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccs1,test_scaffolds
Cc1ccc(OCc2nnc(NC(=O)c3cccnc3)s2)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(COc3ccccc3F)s2)cc1,test_scaffolds
O=C(Nc1nnc(COc2ccccc2F)s1)c1ccc(F)cc1,test_scaffolds
O=C(Nc1nnc(COc2ccccc2F)s1)c1ccccc1F,test_scaffolds
O=C(NCc1cccnc1)c1ccc(NC(=O)c2ccccc2)cc1,test_scaffolds
O=C(NCc1cccnc1)c1ccc(NC(=O)c2ccccc2F)cc1,test_scaffolds
O=C(NCc1cccnc1)c1ccc(NC(=O)c2cccc(F)c2)cc1,test_scaffolds
CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccco1,test_scaffolds
CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccco1,test_scaffolds
CCC(C)NC(=O)CSc1nc2ccc(C)cc2cc1C#N,test_scaffolds
CCC(C)NC(=O)CSc1nc2cc(C)ccc2cc1C#N,test_scaffolds
Cc1ccc2nc(SCC(=O)NC(C)(C)C)c(C#N)cc2c1,test_scaffolds
Cc1ccc2cc(C#N)c(SCC(=O)NC(C)(C)C)nc2c1,test_scaffolds
CC1CCN(C(=O)CSc2nnc(-c3ccc(O)cc3)o2)CC1,test_scaffolds
CCOc1ccc2cc(C#N)c(SCC(N)=O)nc2c1,test_scaffolds
CCOc1ccc2cc(C#N)c(SCC(=O)OC)nc2c1,test_scaffolds
COc1cccc(-c2nnc(SCC(=O)N3CCCCC3)o2)c1,test_scaffolds
COc1cccc(-c2nnc(SCC(=O)N3CCCCC3C)o2)c1,test_scaffolds
COc1cccc(-c2nnc(SCC(=O)N3CCCC(C)C3)o2)c1,test_scaffolds
COc1cccc(-c2nnc(SCC(=O)N3CCC(C)CC3)o2)c1,test_scaffolds
Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(O)cc1,test_scaffolds
CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)o1,test_scaffolds
CC1CCCCN1C(=O)CSc1nnc(-c2ccccc2)o1,test_scaffolds
CC1CCCN(C(=O)CSc2nnc(-c3ccccc3)o2)C1,test_scaffolds
Cc1ccc(-c2nnc(SCC(=O)N3CCCC(C)C3)o2)cc1,test_scaffolds
Cc1ccc(-c2nnc(SCC(=O)N3CCC(C)CC3)o2)cc1,test_scaffolds
Cc1ccccc1-c1nnc(SCC(=O)N2CCCC(C)C2)o1,test_scaffolds
Cc1cccc2nc(-c3cccnc3)c(NC3CCCC3)n12,test_scaffolds
CCOC(=O)c1cnc(SCC(=O)N2CCCC(C)C2)nc1N,test_scaffolds
CCOC(=O)c1cnc(SCC(=O)N2CCC(C)CC2)nc1N,test_scaffolds
CC1CCCN(C(=O)CSc2nc(N)cc(N)n2)C1,test_scaffolds
CCC1CCCCN1C(=O)CSc1nc(N)cc(N)n1,test_scaffolds
CC1CCN(C(=O)CSc2nc(N)cc(N)n2)CC1,test_scaffolds
COC(=O)CSc1nc2ccc(OC)cc2cc1C,test_scaffolds
CNC(=O)CSc1nc2c(C)cc(C)cc2cc1C,test_scaffolds
CCc1ccc2nc(SCC(=O)NC)c(C)cc2c1,test_scaffolds
O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccco1,test_scaffolds
COc1ccc(-c2nnc(SCC(=O)N3CCCC3)n2C)cc1,test_scaffolds
COc1ccc(OC)c(-c2csc(NC(C)=O)n2)c1,test_scaffolds
CCC(=O)Nc1nc(-c2cc(OC)ccc2OC)cs1,test_scaffolds
CCC(=O)N(C)c1nc(-c2cc(OC)ccc2OC)cs1,test_scaffolds
O=C(Cn1nnc(-c2cccs2)n1)Nc1ccc2c(c1)OCCO2,test_scaffolds
O=C(Cn1nnc(-c2cccs2)n1)N1CCCC1,test_scaffolds
O=C(Cn1nnc(-c2cccs2)n1)NCC1CCCO1,test_scaffolds
CC(C)OC(=O)CSc1nc2ccccc2o1,test_scaffolds
O=C(Nc1cccc(-n2cnnn2)c1)c1cnccn1,test_scaffolds
O=C(Nc1ccc(-n2cnnn2)cc1)c1cnccn1,test_scaffolds
O=C(NC1CCCCC1)c1cccc(-n2cnnn2)c1,test_scaffolds
O=C(Nc1nc2ccccc2s1)c1cccc(-n2cnnn2)c1,test_scaffolds
O=C(NCc1ccco1)c1c2c(nc3ccccc13)CCC2,test_scaffolds
CCOc1ccc(-c2nnn(CC(=O)Nc3nc(C)cs3)n2)cc1,test_scaffolds
CCC(=O)N(C)c1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
CCN(C(C)=O)c1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
CCC(=O)N(CC)c1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
CCC(=O)N(CC(C)C)c1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
Cc1cc(C)c2cc(C)c(SCC(N)=O)nc2c1,test_scaffolds
CCC(=O)Nc1nc(-c2cc(F)ccc2OC)cs1,test_scaffolds
CCOC(=O)c1cnc(SCC(=O)N2CCCCC2C)nc1N,test_scaffolds
O=C(CCn1nnc2ccccc21)NCc1ccccc1,test_scaffolds
O=C(COc1cccc(-n2cnnn2)c1)Nc1cccc(F)c1,test_scaffolds
O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)Nc1nccs1,test_scaffolds
Cc1csc(NC(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)n1,test_scaffolds
Cc1ccc(-c2nnn(CC(=O)Nc3nccs3)n2)cc1,test_scaffolds
Cc1ccc(-c2nnc(SCC(=O)N3CCCC3)n2C)cc1,test_scaffolds
Cc1cccc(NC(=O)C(C#N)Cc2ccncc2)c1C,test_scaffolds
CCc1ccc(NC(=O)C(C#N)Cc2ccncc2)cc1,test_scaffolds
N#CC(Cc1ccncc1)C(=O)Nc1ccccc1Cl,test_scaffolds
N#CC(Cc1ccncc1)C(=O)Nc1cccc(Cl)c1,test_scaffolds
N#CC(Cc1ccncc1)C(=O)Nc1ccc(Cl)cc1,test_scaffolds
N#CC(Cc1ccncc1)C(=O)Nc1ccc(Br)cc1,test_scaffolds
N#CC(Cc1ccncc1)C(=O)Nc1ccc(F)cc1,test_scaffolds
N#CC(Cc1ccncc1)C(=O)Nc1ccccc1F,test_scaffolds
COc1ccccc1NC(=O)C(C#N)Cc1ccncc1,test_scaffolds
COc1cccc(NC(=O)C(C#N)Cc2ccncc2)c1,test_scaffolds
COc1ccc(NC(=O)C(C#N)Cc2ccncc2)cc1,test_scaffolds
CC(C)c1ccc(NC(=O)C(C#N)Cc2ccncc2)cc1,test_scaffolds
CCN(CC)C(=O)CSc1nc2cc(OC)ccc2cc1C#N,test_scaffolds
CCn1c(SCC(=O)N2CCCCC2)nnc1C1CCCCC1,test_scaffolds
Cn1c(SCC(=O)N2CCCCC2)nnc1C1CCCCC1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N2c3ccccc3CC2C)cc1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,test_scaffolds
CC1Cc2ccccc2N1C(=O)c1cc2ccccc2oc1=O,test_scaffolds
Cc1ccc(C)c(NC(=O)C(C#N)Cc2ccncc2)c1,test_scaffolds
N#CC(Cc1ccncc1)C(=O)Nc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)C(C#N)Cc2ccncc2)cc1,test_scaffolds
Cc1cccc(NC(=O)C(C#N)Cc2ccncc2)c1,test_scaffolds
Cc1ccccc1NC(=O)C(C#N)Cc1ccncc1,test_scaffolds
Cc1ccc(NC(=O)C(C#N)Cc2ccncc2)cc1C,test_scaffolds
Cc1ccc(NC(=O)C(C#N)Cc2ccncc2)c(C)c1,test_scaffolds
O=C(Cn1cnc2ccccc21)Nc1ccc2c(c1)OCCO2,test_scaffolds
Cc1cc2ncn(CC(=O)Nc3ccc4c(c3)OCCO4)c2cc1C,test_scaffolds
Cc1cc2ncn(CC(=O)NCc3ccco3)c2cc1C,test_scaffolds
O=C(CSc1nncn1-c1ccccn1)Nc1ccccc1F,test_scaffolds
O=C(CSc1nncn1-c1ccccn1)Nc1cccc(Cl)c1,test_scaffolds
Cc1cccc(NC(=O)CSc2nncn2-c2ccccn2)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)CSc2nncn2-c2ccccn2)c1,test_scaffolds
Cc1ccccc1NC(=O)COc1cccc(-n2cnnn2)c1,test_scaffolds
Cc1cccc(NC(=O)COc2cccc(-n3cnnn3)c2)c1C,test_scaffolds
Cc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)COc2cccc(-n3cnnn3)c2)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)COc2cccc(-n3cnnn3)c2)c1,test_scaffolds
Cc1cc(C)c(NC(=O)COc2cccc(-n3cnnn3)c2)c(C)c1,test_scaffolds
CCc1ccccc1NC(=O)COc1cccc(-n2cnnn2)c1,test_scaffolds
CCc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1,test_scaffolds
COc1ccccc1NC(=O)COc1cccc(-n2cnnn2)c1,test_scaffolds
CCOc1ccccc1NC(=O)COc1cccc(-n2cnnn2)c1,test_scaffolds
CCOc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1,test_scaffolds
O=C(COc1cccc(-n2cnnn2)c1)Nc1ccccc1Cl,test_scaffolds
Cc1c(Cl)cccc1NC(=O)COc1cccc(-n2cnnn2)c1,test_scaffolds
O=C(COc1cccc(-n2cnnn2)c1)Nc1ccccc1F,test_scaffolds
O=C(COc1cccc(-n2cnnn2)c1)Nc1ccc(F)cc1,test_scaffolds
CCC(=O)N(Cc1ccccc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O,test_scaffolds
COc1ccccc1-n1nnnc1SCc1ccccc1,test_scaffolds
CCn1nnnc1SCC(=O)NCc1ccccc1,test_scaffolds
Cc1ccc2c(C)cc(SCC(N)=O)nc2c1C,test_scaffolds
CCOC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCOC(=O)CSc1nnc(Cn2cnc3ccccc32)n1C,test_scaffolds
COC(=O)CSc1nnc(Cn2cnc3ccccc32)n1C,test_scaffolds
CCOC(=O)c1cnc(SCCc2ccccc2)nc1N,test_scaffolds
Cc1cc2ccc(C)c(C)c2nc1SCC(N)=O,test_scaffolds
CCOc1ccc2nc(SCC(N)=O)c(C)cc2c1,test_scaffolds
COc1ccc2nc(C)cc(SCC(N)=O)c2c1,test_scaffolds
CCOC(=O)CSc1cc(C)nc2ccc(OC)cc12,test_scaffolds
COC(=O)CSc1cc(C)nc2ccc(OC)cc12,test_scaffolds
CCOC(=O)c1cnc(SCC(=O)N2CCCCC2)nc1N,test_scaffolds
Cc1nnc(SCC(=O)N2CCCCC2)n1CC1CCCO1,test_scaffolds
Nc1cc(N)nc(SCC(=O)N2CCCCC2)n1,test_scaffolds
Cn1nnnc1SCC(=O)NCc1ccco1,test_scaffolds
O=C(Oc1ccccc1)c1ccc(-n2cnnn2)cc1,test_scaffolds
Cc1ccc(OC(=O)c2ccc(-n3cnnn3)cc2)cc1,test_scaffolds
CCOC(=O)CSc1nc2c(C)cccc2cc1C#N,test_scaffolds
COC(=O)CSc1nc2c(C)cccc2cc1C#N,test_scaffolds
Cc1cccc2cc(C#N)c(N3CCCCC3)nc12,test_scaffolds
CCOC(=O)CSc1nc2cc(OC)ccc2cc1C#N,test_scaffolds
COC(=O)CSc1nc2cc(OC)ccc2cc1C#N,test_scaffolds
O=C(CSc1nnc(-c2ccccc2)o1)N1CCCCC1,test_scaffolds
Cc1ccc(-c2nnc(SCC(=O)N3CCCCC3)o2)cc1,test_scaffolds
Cc1cccc(-c2nnc(SCC(=O)N3CCCCC3)o2)c1,test_scaffolds
O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCCCC1,test_scaffolds
O=C(CSc1nnc(-c2ccc(F)cc2)o1)N1CCOCC1,test_scaffolds
O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCCCC1,test_scaffolds
O=C(CSc1nnc(-c2ccc(O)cc2)o1)N1CCCCC1,test_scaffolds
COc1ccc(-c2nnc(SCC(=O)N3CCCCC3)o2)cc1,test_scaffolds
COc1ccc(-c2nnc(SCC(=O)N3CCOCC3)o2)cc1,test_scaffolds
CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1,test_scaffolds
COc1ccc2nc(SCC(N)=O)c(C#N)cc2c1,test_scaffolds
CCOC(=O)CSc1nc2ccc(OC)cc2cc1C#N,test_scaffolds
COC(=O)CSc1nc2ccc(OC)cc2cc1C#N,test_scaffolds
CCOC(=O)C(C)Sc1nc2ccc(OC)cc2cc1C#N,test_scaffolds
CCOC(=O)CSc1nc2ccc(OCC)cc2cc1C#N,test_scaffolds
CCOc1ccc2nc(SCC(=O)OC)c(C#N)cc2c1,test_scaffolds
CCOc1ccc2nc(SCC)c(C#N)cc2c1,test_scaffolds
CCOc1ccc2nc3sc(C(=O)N4CCCC4)c(N)c3cc2c1,test_scaffolds
CCN(CC)C(=O)CSc1nc2ccc(C)cc2cc1C#N,test_scaffolds
CCOC(=O)CSc1nc2ccc(C)cc2cc1C#N,test_scaffolds
Cc1ccc2cc(C#N)c(SCC(N)=O)nc2c1,test_scaffolds
CCN(CC)C(=O)CSc1nc2cc(C)ccc2cc1C#N,test_scaffolds
CCOC(=O)CSc1nc2cc(C)ccc2cc1C#N,test_scaffolds
COC(=O)CSc1nc2cc(C)ccc2cc1C#N,test_scaffolds
CCn1c(Cc2ccccc2)nnc1SCC(N)=O,test_scaffolds
CCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccncc1,test_scaffolds
Cc1nnc(SCc2nnc(-c3ccccc3)o2)n1-c1ccccc1,test_scaffolds
Cn1c(SCC(=O)NCc2ccccc2)nnc1-c1cccnc1,test_scaffolds
Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccncc1,test_scaffolds
CCOC(=O)CSc1nnc(Cc2ccccc2)n1C,test_scaffolds
Cn1c(Cc2ccccc2)nnc1SCC(N)=O,test_scaffolds
O=C(NCCc1ccccc1)c1cccn2c(=O)c3sccc3nc12,test_scaffolds
CC1CCCCC1NC(=O)c1cccn2c(=O)c3sccc3nc12,test_scaffolds
COc1ccc(CCn2c(=O)[nH]c3ccccc3c2=O)cc1OC,test_scaffolds
Cc1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)CO2,test_scaffolds
Cc1ccc2c(c1)N(CCC(=O)NCCc1ccccc1)C(=O)CO2,test_scaffolds
Cc1ccc2c(c1)N(CCC(=O)NCc1ccccn1)C(=O)CO2,test_scaffolds
Cc1ccc2c(c1)N(CCC(=O)NCc1ccccc1)C(=O)CO2,test_scaffolds
Cc1ccc2c(c1)N(CCC(=O)NC1CCCC1)C(=O)CO2,test_scaffolds
Cc1ccc(CNC(=O)CCN2C(=O)COc3ccc(C)cc32)cc1,test_scaffolds
Cc1ccc2c(c1)N(CCC(=O)NC(C)c1ccccc1)C(=O)CO2,test_scaffolds
Cc1ccc2c(c1)N(CCC(=O)NCc1ccc(F)cc1)C(=O)CO2,test_scaffolds
Cc1ccc2c(c1)N(CCC(=O)NCc1ccccc1)C(=O)C(C)O2,test_scaffolds
Cc1ccc2c(c1)N(CCC(=O)NC1CCCC1)C(=O)C(C)O2,test_scaffolds
CCC1Oc2ccc(C)cc2N(CC(=O)N2CCOCC2)C1=O,test_scaffolds
CC1(C)CC(=O)c2cc(OCC(=O)NCc3ccccc3)ccc2O1,test_scaffolds
CCn1cnc2cc(NCc3cccs3)ccc21,test_scaffolds
O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc2N1,test_scaffolds
CN(Cc1ccccc1)S(=O)(=O)c1cccc2cccnc12,test_scaffolds
CCC(C)NS(=O)(=O)c1cccc2cccnc12,test_scaffolds
O=S(=O)(NCc1ccccc1Cl)c1cccc2cccnc12,test_scaffolds
O=S(=O)(NC1CCCCCC1)c1cccc2cccnc12,test_scaffolds
CCCN(CCC)S(=O)(=O)c1cccc2cccnc12,test_scaffolds
COc1ccc(CNS(=O)(=O)c2cccc3cccnc23)cc1,test_scaffolds
CC(NS(=O)(=O)c1cccc2cccnc12)c1ccccc1,test_scaffolds
CC(C)CN(CC(C)C)S(=O)(=O)c1cccc2cccnc12,test_scaffolds
O=C(C1CCN(S(=O)(=O)c2cccs2)CC1)N1CCCCC1,test_scaffolds
O=C(NCc1ccccc1)c1cc(-c2ccc(F)cc2)on1,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3ccc(F)cc3)on2)cc1,test_scaffolds
COc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)on2)cc1OC,test_scaffolds
COc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)no2)cc1,test_scaffolds
COc1ccc(-c2cc(C(=O)NCc3ccccc3)no2)cc1,test_scaffolds
COc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3ccc(C#N)cc3)no2)cc1,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3ccc(C(C)=O)cc3)no2)cc1,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3cccc(O)c3)no2)cc1,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3cccc(C(C)=O)c3)no2)cc1,test_scaffolds
COc1cccc(-c2cc(C(=O)NCc3ccc(F)cc3)no2)c1,test_scaffolds
COc1cccc(-c2cc(C(=O)NCc3ccccc3)no2)c1,test_scaffolds
COc1cccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)c1,test_scaffolds
COc1cccc(-c2cc(C(=O)Nc3ccc(C#N)cc3)no2)c1,test_scaffolds
COc1cccc(-c2cc(C(=O)Nc3ccc(C(C)=O)cc3)no2)c1,test_scaffolds
COc1cccc(-c2cc(C(=O)Nc3cccc(O)c3)no2)c1,test_scaffolds
COc1cccc(-c2cc(C(=O)Nc3cccc(C(C)=O)c3)no2)c1,test_scaffolds
COc1ccccc1-c1cc(C(=O)NCc2ccccc2)no1,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3ccccc3OC)on2)cc1,test_scaffolds
COc1ccccc1-c1cc(C(=O)Nc2ccc(C#N)cc2)no1,test_scaffolds
COc1ccccc1-c1cc(C(=O)Nc2cccc(C(C)=O)c2)no1,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NC1CC1,test_scaffolds
O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NC1CCCCCC1,test_scaffolds
Nc1c(C(=O)NCc2ccco2)nnn1-c1ccccc1,test_scaffolds
Cc1cccc(-n2nnc(C(=O)NCc3ccco3)c2N)c1,test_scaffolds
Cc1cc(C)cc(-n2nnc(C(=O)NCc3ccco3)c2N)c1,test_scaffolds
O=C(Cn1nnc2ccccc2c1=O)N1CCN(c2ccccc2)CC1,test_scaffolds
COc1ccc(-c2cc(C(=O)NCc3ccccc3)no2)cc1OC,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3cccc(O)c3)no2)cc1OC,test_scaffolds
O=C(NC1CCCC1)c1cc(-c2cccs2)on1,test_scaffolds
O=C(Nc1cccc(Cl)c1)c1noc2c1CCCC2,test_scaffolds
O=C(Nc1cc(Cl)ccc1O)c1noc2c1CCCC2,test_scaffolds
O=C(Nc1cc(Br)ccc1O)c1noc2c1CCCC2,test_scaffolds
Cc1ccc(O)c(NC(=O)c2noc3c2CCCC3)c1,test_scaffolds
O=C(Nc1ccc(F)c(Cl)c1)c1noc2c1CCCC2,test_scaffolds
N#Cc1ccc(NC(=O)c2noc3c2CCCC3)cc1,test_scaffolds
CSc1ccccc1NC(=O)c1noc2c1CCCC2,test_scaffolds
COc1ccc(NC(=O)c2noc3c2CCCC3)cc1OC,test_scaffolds
COc1cc(NC(=O)c2noc3c2CCCC3)c(OC)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1noc2c1CCCC2,test_scaffolds
CC(=O)c1cccc(NC(=O)c2noc3c2CCCC3)c1,test_scaffolds
O=C(Nc1ccc(F)cc1F)c1noc2c1CCCC2,test_scaffolds
COc1cc(NC(=O)c2noc3c2CCCC3)cc(OC)c1OC,test_scaffolds
Cc1ccc(NC(=O)c2noc3c2CCCC3)cc1,test_scaffolds
COc1ccc(NC(=O)c2noc3c2CCCC3)cc1,test_scaffolds
Cc1ccc(Cn2ccc(NC(=O)c3noc4c3CCCC4)n2)cc1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1noc2c1CCCCC2,test_scaffolds
O=C(NCc1ccccc1)c1noc2c1CCCCC2,test_scaffolds
COc1ccc(CNC(=O)c2noc3c2CCCCC3)cc1,test_scaffolds
COc1ccc2c(c1)CCc1c(C(=O)NC3CCCC3)noc1-2,test_scaffolds
CCC(C)NC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12,test_scaffolds
CC(C)NC(=O)C1c2ccccc2C(=O)N2CCc3ccccc3C12,test_scaffolds
Cc1csc(NC(=O)c2cc3c(=O)n4ccccc4nc3s2)n1,test_scaffolds
O=C(Nc1cccnc1)c1cc2c(=O)n3ccccc3nc2s1,test_scaffolds
Cc1cccn2c(=O)c3cc(C(=O)Nc4cccnc4)sc3nc12,test_scaffolds
CC1(C(=O)NC2CCCC2)CCC(=O)N1Cc1cccs1,test_scaffolds
O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1C1CCCC1,test_scaffolds
COc1cc2[nH]c(=O)n(CCc3ccccc3)c(=O)c2cc1OC,test_scaffolds
O=C(CSc1nccn1-c1ccccc1)N1CCc2ccccc21,test_scaffolds
COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2,test_scaffolds
COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cccc(OC)c1)C2,test_scaffolds
COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)c(OC)c1)C2,test_scaffolds
COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)cc1)C2,test_scaffolds
Cc1cc2cc(CCNC(=O)CCc3ccccc3)c(=O)[nH]c2cc1C,test_scaffolds
COc1ccc(CC(=O)NCCn2ccc3ccccc32)cc1,test_scaffolds
COc1ccc(CC(=O)NCCn2ccc3ccccc32)cc1OC,test_scaffolds
COc1ccc(CC(=O)NCCn2c(C)cc3ccccc32)cc1,test_scaffolds
Cc1ccc(-c2noc(CCC(=O)NCc3cccnc3)n2)cc1,test_scaffolds
O=C(CSc1nnc(-c2ccccc2)o1)N1CCOCC1,test_scaffolds
CC1CC(C)CN(C(=O)CSc2nnc(-c3ccccc3)o2)C1,test_scaffolds
COc1ccccc1-c1nnc(SCC(=O)N2CCC(C)CC2)o1,test_scaffolds
COc1cccc(-c2nnc(SCC(=O)N3CCOCC3)o2)c1,test_scaffolds
O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)N1CCOCC1,test_scaffolds
CCOc1ccc(-c2nnc(SCC(=O)N3CCCCC3)o2)cc1,test_scaffolds
CCOc1ccc(-c2nnc(SCC(=O)N3CCOCC3)o2)cc1,test_scaffolds
O=C(CSc1nnc(-c2cccc(Cl)c2)o1)N1CCOCC1,test_scaffolds
O=C(CN1CCN(Cc2ccccc2F)C1=O)NCc1cccnc1,test_scaffolds
O=C(CN1CCN(Cc2ccccc2)C1=O)NCc1cccnc1,test_scaffolds
Cc1cc(NC(=O)c2ccco2)nc2c1c(=O)oc1ccccc12,test_scaffolds
COc1ccc(-c2noc(CCC(=O)Nc3cccc(C)n3)n2)cc1,test_scaffolds
COc1ccc(-c2noc(CCC(=O)Nc3cc(C)ccn3)n2)cc1,test_scaffolds
COc1ccccc1CNC(=O)Cc1cn(C)c2ccccc12,test_scaffolds
Cn1cc(CC(=O)NCc2ccc(F)cc2)c2ccccc21,test_scaffolds
Cc1ccc(CNC(=O)Cc2cn(C)c3ccccc23)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2cn(C)c3ccccc23)c(OC)c1,test_scaffolds
COc1cccc(CNC(=O)Cc2cn(C)c3ccccc23)c1,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccccn3)ccc21,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NCc3cccnc3)ccc21,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc21,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(C)cc3)ccc21,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NC(C)c3ccccc3)ccc21,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc21,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccco3)ccc21,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccccc3)ccc21,test_scaffolds
CCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccccc3)ccc21,test_scaffolds
O=C(OCn1nnc2ccccc2c1=O)c1ccc2c(c1)OCO2,test_scaffolds
O=C(CCCc1ccccc1)OCn1nnc2ccccc2c1=O,test_scaffolds
CC(=O)N1c2ccc(S(=O)(=O)NCc3ccccn3)cc2CC1C,test_scaffolds
CC(=O)N1c2ccc(S(=O)(=O)NCc3cccnc3)cc2CC1C,test_scaffolds
CC(=O)N1c2ccc(S(=O)(=O)NCc3ccco3)cc2CC1C,test_scaffolds
CC(=O)N1c2ccc(S(=O)(=O)NCc3ccccc3)cc2CC1C,test_scaffolds
CCC(=O)N1c2ccc(S(=O)(=O)NCc3ccco3)cc2CC1C,test_scaffolds
CC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1,test_scaffolds
O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21,test_scaffolds
O=C(c1ccc(N2CCCC2=O)cc1)N1CCCCCC1,test_scaffolds
O=C(c1ccc(N2CCCC2=O)cc1)N1CCOCC1,test_scaffolds
O=C(c1cccc(N2CCCC2=O)c1)N1CCC2(CC1)OCCO2,test_scaffolds
CN(C(=O)Cn1ncc2c(=O)oc3ccccc3c21)C1CCCCC1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)Nc2cccnc2)c1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2)c1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2Cl)c1C,test_scaffolds
COc1ccc(CNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(C)cc2)c1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccccc2)c1C,test_scaffolds
COc1ccccc1CNC(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
COc1cccc(CNC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(F)cc2)c1C,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2)c1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(Cl)cc2)c1C,test_scaffolds
O=C(Nc1cccnc1)c1cc2c(=O)[nH]c3ccccc3c2s1,test_scaffolds
CC1CCN(C(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C)CC1,test_scaffolds
C1CCOC2(CCC3(CC2)OCCCCO3)OC1,test_scaffolds
CC(=O)Oc1ccccc1-c1nc(C)nc(N(C)C(C)=O)n1,test_scaffolds
COc1ccc(-c2c(C)nn3c(C)cc(C)nc23)cc1,test_scaffolds
COc1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1,test_scaffolds
COc1cc2c(cc1OC)CN(c1ncccn1)CC2,test_scaffolds
COc1cc(CNc2ncccn2)cc(OC)c1OC,test_scaffolds
COc1cccc(N2CCN(c3ncccn3)CC2)c1,test_scaffolds
COc1ccccc1N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
COc1ccc(CCNC(=O)c2cnccn2)cc1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccccc2)cc1OC,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccncc1,test_scaffolds
CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2nncs2)c1,test_scaffolds
COc1cccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)c1,test_scaffolds
CCSc1nnc(NC(=O)c2c(OC)cccc2OC)s1,test_scaffolds
Cc1ccccc1-c1cc(C(=O)Nn2cnnc2)c2ccccc2n1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OC)cc2OC)s1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(F)cc2)cc1OC,test_scaffolds
CCOC(=O)Cn1c(-c2ccccn2)nc2ccccc21,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)NC1CCCC1,test_scaffolds
Cc1c(C#N)c2ncnc(NCc3ccccc3)c2n1-c1ccccc1,test_scaffolds
CCOc1ccc2cc(S(=O)(=O)NCC3CCCO3)ccc2c1,test_scaffolds
COc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)c1cccnc1,test_scaffolds
O=S(=O)(c1cccc2ccccc12)n1nnc2ccccc21,test_scaffolds
COC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1,test_scaffolds
Cc1ccc(C(=O)Nc2nc3ccccc3n2C)cc1,test_scaffolds
CCOc1ccccc1C(=O)Nc1nnc(CC)s1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
CCSc1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(C)cc2)s1,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(SCC)s2)cc1,test_scaffolds
CCSc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
CCn1c(NC(=O)c2ccccc2)nc2ccccc21,test_scaffolds
O=C(CCSc1nccn1Cc1ccccc1)N1CCCCC1,test_scaffolds
CCSc1nnc(NC(=O)c2cccc(OC)c2)s1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccccc2N)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)n2nc(C)c3c2CC2C3C2(C)C)cc1,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccccc2)cc1,test_scaffolds
Cc1nc2ccccc2c2nc(-n3cnnn3)nn12,test_scaffolds
Cc1nnc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)s1,test_scaffolds
Cc1ccccc1C(=O)Nc1nc2ccccc2[nH]1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(Cl)cc2)cc1,test_scaffolds
CC(C)(C)c1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1,test_scaffolds
COc1ccccc1CNC(=O)Cc1ccc(Cl)cc1,test_scaffolds
CC(Oc1cccc(Cl)c1)C(=O)Nc1nncs1,test_scaffolds
CCSc1nnc(NC(=O)c2cccc(Br)c2)s1,test_scaffolds
CC(C)Oc1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
CCSc1nc2sc3c(c2c2nnnn12)CCC3,test_scaffolds
COc1ccc(CC(=O)NCc2ccccc2Cl)cc1OC,test_scaffolds
COc1cc(NC(=O)C2CCCCC2)cc(OC)c1,test_scaffolds
O=C1c2ccccc2NC(c2ccc3c(c2)OCO3)N1Cc1ccco1,test_scaffolds
O=C(Nc1cccc(F)c1)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OC)c(Br)c2)s1,test_scaffolds
CCc1nnc(NC(=O)COc2cc(C)c(Cl)c(C)c2)s1,test_scaffolds
CCC1CCCCN1C(=O)C(C)Oc1ccccc1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cc(C)ccc3F)CC2=O)cc1,test_scaffolds
NC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(C)cc2C)s1,test_scaffolds
O=C(Cc1ccc(Br)cc1)NC1CCCC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccc(C)cc2C)CC1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(C)CC2)c(C)c1,test_scaffolds
CCOC(=O)C1=C(C)NC(=O)NC1c1ccsc1,test_scaffolds
O=C(c1ccccc1)N1CCN(C(=O)c2ccccc2)C1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)cc3)C2)cc1,test_scaffolds
COc1cc(C(=O)Nc2ccccc2)c2ccccc2n1,test_scaffolds
O=C(CSc1nc(-c2ccccc2)n[nH]1)Nc1ccccn1,test_scaffolds
Cc1ccc(C(=O)CCNc2cccc(Cl)c2)o1,test_scaffolds
Cc1cc(Br)ccc1OCC(=O)N1CCCCC1,test_scaffolds
O=S(=O)(Cc1ccccc1)Nc1ccc(Br)cn1,test_scaffolds
Oc1ccc(Cn2cnc3ccccc32)c2cccnc12,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cccc(C)c3)CC2=O)cc1,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1C,test_scaffolds
CCOc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
Cc1cccc(OCC(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
Cc1onc(C(=O)N2CCC(C(N)=O)CC2)c1-c1ccccc1Cl,test_scaffolds
CCc1nnc(NC(=O)c2cc(Cl)ccc2OC)s1,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(CC)s2)cc1Cl,test_scaffolds
Cc1nc2ccc(Br)cn2c(=O)c1Cl,test_scaffolds
COc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1,test_scaffolds
O=C1CCCCC1C(O)c1ccc(Br)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C)c2)cc1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cc(C)cc(C)c3)CC2=O)cc1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)c2ccn(C)n2)cc1,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccccc2)cc1OC,test_scaffolds
CC(=O)Nc1nc(-c2ccccc2)nc2sc(C#N)c(C)c12,test_scaffolds
COc1ccc(-c2nc(NC(C)=O)sc2C)cc1OC,test_scaffolds
CCOC(=O)C1=C(C)N(c2ccc(Cl)cc2)C(=O)C1,test_scaffolds
CC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C)s1,test_scaffolds
COC(=O)C1=C(C)N(c2ccc(Br)cc2)C(=O)C1,test_scaffolds
CCOC(=O)c1cc(-c2ccccc2)sc1NC(C)=O,test_scaffolds
CC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
COC(=O)C1=C(C)N(C)C(=O)NC1c1ccsc1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(Cl)cc2)cc1,test_scaffolds
COC(C(=O)NCc1ccc(Cl)cc1)c1ccccc1,test_scaffolds
CCOc1ccc(N2C(=O)CC(C(=O)OC)=C2C)cc1,test_scaffolds
Cc1cccc(N(CC(=O)NC2CC2)S(=O)(=O)c2ccccc2)c1,test_scaffolds
COC(C(=O)NCc1ccccc1C)c1ccccc1,test_scaffolds
O=C(NC1CC2CCC1C2)C1COc2ccccc2O1,test_scaffolds
CC(C)COC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c1,test_scaffolds
CCOc1ccc(CC(=O)NCc2ccccc2)cc1,test_scaffolds
Cc1ccc(-c2nn(-c3ccccc3)cc2CO)o1,test_scaffolds
O=C(Nc1nccs1)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
Cc1ccc(C(=O)CCNc2ccc(F)c(Cl)c2)o1,test_scaffolds
COc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1OC,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C)cc1,test_scaffolds
O=C(Oc1ccc(Br)c2ccccc12)N1CCOCC1,test_scaffolds
NC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2F)cc1,test_scaffolds
Nc1ccc2nc(SCC(=O)NC3CCCCC3)sc2c1,test_scaffolds
CCOC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1Cl,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccccc2Cl)CC1,test_scaffolds
NC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccc(Cl)c(C)c2)CC1,test_scaffolds
Cc1cc(OCC(=O)N2CCCCC2)ccc1Cl,test_scaffolds
CC1CCN(C(=O)COc2ccccc2Cl)CC1,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccc(F)cc2F)cc1OC,test_scaffolds
O=C(COc1ccccc1Cl)N1CCCCC1,test_scaffolds
Cc1cc(OCC(=O)Nn2cnnc2)ccc1Cl,test_scaffolds
Cc1cc(OCC(=O)N2CCC(C(N)=O)CC2)ccc1Cl,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(C)s2)cc1OCC,test_scaffolds
CC(=O)Oc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2ccco2)C1,test_scaffolds
Cc1cc(C)nc(NC(=O)Cc2ccc(Br)cc2)n1,test_scaffolds
O=C(Nc1nncs1)c1cc(Cl)ccc1Cl,test_scaffolds
CC1CCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)CC1,test_scaffolds
NC(=O)c1ccccc1NC(=O)CCCc1ccccc1,test_scaffolds
Cc1ccnc(NC(=O)CCCc2ccccc2)c1,test_scaffolds
N#Cc1ccccc1NC(=O)CCCc1ccccc1,test_scaffolds
CC(=O)Nc1ccccc1NC(=O)CCCc1ccccc1,test_scaffolds
N#Cc1cccc(NC(=O)CCCc2ccccc2)c1,test_scaffolds
N#Cc1ccc(NC(=O)CCCc2ccccc2)cc1,test_scaffolds
COc1ccc(NC(=O)CCCc2ccccc2)cc1OC,test_scaffolds
COC(=O)C1=C(C)NC(=O)NC1c1ccc2ccccc2c1,test_scaffolds
COc1ccc(-c2csc(C)n2)cc1Br,test_scaffolds
CC1CCCCN1C(=O)COc1ccc(F)cc1,test_scaffolds
CC12CCC(C(=O)Nc3cccc4cccnc34)(CC1=O)C2(C)C,test_scaffolds
CCc1ccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)cc1,test_scaffolds
O=C(OCc1ccc(Br)cc1)c1cccnc1,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(-c2csc(C)n2)cc1,test_scaffolds
CC1CCCN(C(=O)COc2ccc(Br)cc2)C1,test_scaffolds
Cc1ccc2nc(NC(=O)c3ccc(C)o3)sc2c1,test_scaffolds
Cc1occc1C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
CCOC(=O)Nc1nc(-c2ccc(F)cc2F)cs1,test_scaffolds
COC(=O)CS(=O)(=O)c1cccc2cccnc12,test_scaffolds
Cc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1,test_scaffolds
COc1ccccc1NC(=O)CCOc1cccc(C)c1,test_scaffolds
CN(CC(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccc1,test_scaffolds
COCc1nnc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)s1,test_scaffolds
Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1,test_scaffolds
Cc1nnc(NC(=O)CSc2ncn(-c3ccccc3)n2)s1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(C)cc2)cc1,test_scaffolds
COc1ccc2c(c1)Cc1sc(NC(C)=O)nc1-2,test_scaffolds
COc1ccc(C(=O)Nc2ccccc2C2CC2)cc1,test_scaffolds
Cc1ccc(CC(=O)N(C)Cc2ccccc2)cc1,test_scaffolds
COCc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1,test_scaffolds
COc1ccccc1CNC(=O)Cc1ccc(C)cc1,test_scaffolds
O=C(CSc1ncn(-c2ccccc2)n1)Nc1nncs1,test_scaffolds
O=C(COc1ccc2ccc(=O)oc2c1)NC1CCCC1,test_scaffolds
CN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1,test_scaffolds
CCN1C(=O)C(O)(CC(=O)c2cccs2)c2ccccc21,test_scaffolds
Cc1nnc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)s1,test_scaffolds
CC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,test_scaffolds
CN(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccccc1,test_scaffolds
CCC(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCc1nnc(NC(=O)CSc2ncn(-c3ccccc3)n2)s1,test_scaffolds
CC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(C(C)(C)C)s2)c1,test_scaffolds
O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccccc1F,test_scaffolds
CN(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(C(N)=O)CC2)c(C)c1,test_scaffolds
O=C(c1ccccc1)c1ccccc1C(=O)N1CCCC1,test_scaffolds
Cc1ccc(C)c(NC(=O)CNS(=O)(=O)c2ccccc2)c1,test_scaffolds
O=C1OC2(c3ccc(F)cc3)C(OC(=O)C23CCCC3)C12CCCC2,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CNS(=O)(=O)c1ccccc1,test_scaffolds
CC12CCC(C(=O)NCCc3ccccc3)(OC1=O)C2(C)C,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1)N1CCCC1,test_scaffolds
CCc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccccc1,test_scaffolds
COc1ccccc1NC(=O)CNS(=O)(=O)c1ccccc1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(C)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)CNS(=O)(=O)c1ccccc1,test_scaffolds
Cc1cccc(C)c1OCC(=O)Nn1c(=O)[nH]c2ccccc2c1=O,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1)Nc1cccc(F)c1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1)NCc1ccccn1,test_scaffolds
Cc1cccc(NC(=O)CNS(=O)(=O)c2ccccc2)c1,test_scaffolds
CCn1ncc(Br)c1C(=O)Nc1nccs1,test_scaffolds
O=C(Nc1ccc(Cl)cc1C(=O)N1CCOCC1)c1ccco1,test_scaffolds
Fc1ccccc1CSc1nnnn1-c1ccccc1,test_scaffolds
CCCn1nnnc1N=C(O)c1cc(Br)ccc1OC,test_scaffolds
COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1)Nc1ccccc1Cl,test_scaffolds
COC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,test_scaffolds
O=C(Nc1ccccc1C(=O)Nc1ccccc1F)c1ccco1,test_scaffolds
COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1,test_scaffolds
CN(CC(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccccc1,test_scaffolds
CC1CN(C(=O)c2ccc(COCC(F)(F)F)o2)CC(C)O1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1)Nc1ccc(F)c(Cl)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1,test_scaffolds
CCOc1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)cc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2cccc(C)c2)CC1,test_scaffolds
COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)c1ccccc1,test_scaffolds
CCOc1ccccc1NC(=O)CNS(=O)(=O)c1ccccc1,test_scaffolds
CCc1cccc(C)c1NC(=O)CNS(=O)(=O)c1ccccc1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1cc(Cl)ccc1Cl,test_scaffolds
Cc1ccc2cccc(NC(=O)C34CCC(C)(C(=O)C3)C4(C)C)c2n1,test_scaffolds
CC(C(=O)NC1CCCCCC1)N(c1ccccc1)S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)c(C)c1,test_scaffolds
O=C(Cn1nc(C(F)F)cc1C1CC1)NCCC1=CCCCC1,test_scaffolds
CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(N)cc1,test_scaffolds
CN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccccc1,test_scaffolds
CCOc1ccc(OCc2cccc(C(=O)N3CCCC3)c2)cc1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CNS(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccccc2F)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)CNS(=O)(=O)c1ccc(C)cc1,test_scaffolds
CCc1cccc(C)c1NC(=O)CNS(=O)(=O)c1ccc(C)cc1,test_scaffolds
Cc1cccc(NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)c1,test_scaffolds
O=C(Nc1nccs1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2F)cc1,test_scaffolds
CCCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccncc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
COc1ccccc1NC(=O)CNS(=O)(=O)c1ccc(C)cc1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)NCC(=O)NCc2ccccn2)c(C)c1,test_scaffolds
COC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1ccc(NC(=O)CNS(=O)(=O)c2ccc(F)cc2)c(C)c1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)Nc2cccc(F)c2)cc1,test_scaffolds
COc1cccc(NC(=O)CNS(=O)(=O)c2ccc(C)cc2)c1,test_scaffolds
O=C(CN1C(=O)c2cccc3cccc1c23)N1CCCCC1,test_scaffolds
CC(C)c1ccc(OCC(=O)Nn2cnnc2)c(Br)c1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)Nc2cccc(Cl)c2)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)cc1,test_scaffolds
Cc1cccc(NC(=O)Cn2cc(CO)c3ccccc32)c1,test_scaffolds
Cc1nc2cc(NC(=O)N3CCN(c4ccccc4)CC3)ccc2o1,test_scaffolds
Cc1ccccc1NC(=O)CNS(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CCc1nnc(NC(=O)c2ccc3c4c(cccc24)CC3)s1,test_scaffolds
N#Cc1cc2c(nc1SC1CCCCC1O)CCCC2,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(F)cc1)Nc1ccccc1,test_scaffolds
O=C(Nc1ccc(C(=O)Nc2nccs2)cc1)c1ccccc1,test_scaffolds
Cc1ccc(NC(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1C,test_scaffolds
COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1,test_scaffolds
CCc1ccccc1NC(=O)CNS(=O)(=O)c1ccc(C)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
N#Cc1cn(CC(=O)NCc2cccnc2)c2ccccc12,test_scaffolds
CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,test_scaffolds
CN(C(=O)Cn1cc(C#N)c2ccccc21)c1ccccc1,test_scaffolds
O=C(Cn1cc(CO)c2ccccc21)Nc1ccc(Cl)cc1,test_scaffolds
CCOc1ccc(NC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C)c2)cc1,test_scaffolds
COc1ccccc1OCC(=O)N1C(C)CCCC1C,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccc(OC)cc2)cc1,test_scaffolds
COC(=O)c1ccc(COC(=O)c2ccco2)cc1,test_scaffolds
Cc1ccc(CC(=O)NCc2ccc(F)cc2)cc1,test_scaffolds
CCc1cccc2c1NC(=O)C2(O)CC(=O)c1cccs1,test_scaffolds
COc1ccc(NC(=O)NCCc2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccccc2OC)cc1,test_scaffolds
CCC(Oc1ccccc1)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
Cc1nc(-c2cccc(NS(C)(=O)=O)c2)cs1,test_scaffolds
CN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
CCc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1,test_scaffolds
COc1c(F)c(F)c(-c2csc(NC(C)=O)n2)c(F)c1F,test_scaffolds
CC(C)Cc1nnc(NC(=O)COc2ccc(Cl)cc2)s1,test_scaffolds
Cc1cc(Cl)ccc1OC(C)C(=O)Nc1nncs1,test_scaffolds
COC(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
Cc1ccccc1OCC(=O)Nc1ccccc1N1CCOCC1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)C(C)Oc2ccc(Cl)cc2C)s1,test_scaffolds
O=C(Nc1nc2ccc(Br)cc2s1)c1ccco1,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3ccncc3)CC2)c1C,test_scaffolds
Cc1nnc(NC(=O)C(C)Oc2cccc(Cl)c2)s1,test_scaffolds
CCOc1ccc2nc(NC(=O)C3CC3)sc2c1,test_scaffolds
COC(=O)c1sccc1NC(=O)CCC1CCCC1,test_scaffolds
O=C(c1ccc(C(=O)N2CCOCC2)nc1)N1CCOCC1,test_scaffolds
O=C(COc1ccc(Cl)cc1Cl)Nc1nncs1,test_scaffolds
Cc1occc1C(=O)Nc1ccccc1NC(=O)c1ccoc1C,test_scaffolds
Cc1ccc(OCC(=O)Nc2ccccc2N2CCOCC2)cc1,test_scaffolds
CCC(Oc1ccccc1)C(=O)N1CCCCC1C,test_scaffolds
COCc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,test_scaffolds
COC(=O)c1sccc1NC(=O)c1ccncc1,test_scaffolds
COCc1nnc(NC(=O)c2ccccc2Br)s1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1cccc(Cl)c1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N3CCOCC3)c3ccccc3n2)s1,test_scaffolds
CCC(Oc1ccccc1)C(=O)Nc1nnc(C)s1,test_scaffolds
CCOC(=O)Nc1nc(-c2ccccc2)c(C)s1,test_scaffolds
COc1ccc(CCNC(=O)c2cnccn2)cc1OC,test_scaffolds
Cc1cc(Cl)ccc1OCC(=O)Nc1nncs1,test_scaffolds
O=C(c1ccncc1)N1CCN(c2cccc(Cl)c2)CC1,test_scaffolds
CC(Oc1cccc(Cl)c1)C(=O)NCc1cccs1,test_scaffolds
CC(Oc1cccc(Cl)c1)C(=O)Nc1cc(=O)n(C)c(=O)n1C,test_scaffolds
CCC(Oc1ccccc1)C(=O)Nc1cc(=O)n(C)c(=O)n1C,test_scaffolds
CCc1nnc(NC(=O)C(C)Oc2cccc(Cl)c2)s1,test_scaffolds
O=C(CCCC(=O)n1cnc2ccccc21)n1cnc2ccccc21,test_scaffolds
CC(=O)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
O=C(NCc1n[nH]c(=O)c2ccccc12)c1cc2ccccc2oc1=O,test_scaffolds
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1cccs1,test_scaffolds
CCc1nc2sc3c(c2c2nnc(SCC(=O)OC)n12)CCC3,test_scaffolds
Cc1ccc2nc(-c3cccnc3)cc(C(=O)n3cccn3)c2c1,test_scaffolds
COc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N2CCCC2)c(C)c1,test_scaffolds
COC(=O)c1ccc(Oc2nc3ccccc3n3c(C)nnc23)cc1,test_scaffolds
CCN(C(=O)OC)C(c1ccccc1)C1CCCCC1=O,test_scaffolds
CC1=Cc2ccccc2C(C#N)N1C(=O)c1ccccc1,test_scaffolds
COc1ccc(NC(=O)c2snnc2C)c(OC)c1,test_scaffolds
c1ccc2c(c1)N1CCCN2c2nnc(N3CCCC3)cc21,test_scaffolds
CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12,test_scaffolds
O=S(=O)(NC1CC2CCC1C2)c1ccccc1,test_scaffolds
Cc1cc2ncc(-c3ccc(Cl)cc3)c(N)n2n1,test_scaffolds
Cc1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)cc1C,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1)Nc1ccc(F)cc1F,test_scaffolds
CSc1cccc(NC(=O)CNS(=O)(=O)c2ccccc2)c1,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(F)cc1)N1CCCC1,test_scaffolds
Cc1ccc(NC(=O)Cn2cc(CO)c3ccccc32)cc1,test_scaffolds
CC1CCN(C(=O)CN2C(=O)c3cccc4cccc2c34)CC1,test_scaffolds
CCC(Oc1ccccc1)C(=O)N1CCC(C(=O)OC)CC1,test_scaffolds
CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1cccc(F)c1,test_scaffolds
CC1CCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
N#Cc1cc(O)c(-n2nnc3ccccc32)cc1C#N,test_scaffolds
Cc1nc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2s1,test_scaffolds
Cc1nc2ccc(NC(=O)N3CCOCC3)cc2s1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2cccc(F)c2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N(CC(=O)NC2CC2)c2ccccc2)cc1,test_scaffolds
CC1CCN(C(=O)c2ccc3c(c2)nnn3C)CC1,test_scaffolds
Cn1nnc2cc(C(=O)N3CCCCCC3)ccc21,test_scaffolds
CCc1cccc(C)c1NC(=O)C(C)NS(=O)(=O)c1ccccc1,test_scaffolds
Cc1cccc(NC(=O)CC2OCCN(Cc3ccccc3)C2=O)c1,test_scaffolds
CCOc1ccc(NC(=O)C2CC(=O)N=C(N3CCCCC3)N2)cc1,test_scaffolds
COC(=O)c1ccccc1SCC(=O)Nc1cc(C)on1,test_scaffolds
c1ccc(COCn2cnc3c4sccc4ncc32)cc1,test_scaffolds
O=c1ncn(-c2ccccc2C(F)(F)F)c2ncccc12,test_scaffolds
COc1cccc(-n2cnc(=O)c3cccnc32)c1,test_scaffolds
NS(=O)(=O)c1cnccc1Nc1cccc(Br)c1,test_scaffolds
NS(=O)(=O)c1cnccc1Nc1ccc(Cl)cc1,test_scaffolds
NS(=O)(=O)c1cnccc1Nc1ccc(Cl)c(Cl)c1,test_scaffolds
CCOc1ccc(C(=O)Oc2ccc(NC(C)=O)cc2)cc1,test_scaffolds
NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2OC)s1,test_scaffolds
Cc1ccc(C(=O)Nc2nc3ccccc3s2)o1,test_scaffolds
CCSc1nnc(NC(=O)COc2ccc(Cl)cc2)s1,test_scaffolds
CC(Oc1cccc(Cl)c1)C(=O)Nn1cnnc1,test_scaffolds
Cn1ncc(Br)c1C(=O)Nc1nccs1,test_scaffolds
Cn1c(NC(=O)COc2ccc(Cl)cc2)cc(=O)n(C)c1=O,test_scaffolds
CC1CC(C)CN(C(=O)c2c(Cl)cnn2C)C1,test_scaffolds
CCOC(=O)c1sc(NC(=O)C2CCCC2)nc1C,test_scaffolds
Cn1cc(Br)c(C(=O)N2CCc3ccccc32)n1,test_scaffolds
CC(Oc1ccc(Cl)cc1Cl)C(=O)Nn1cnnc1,test_scaffolds
O=C(C1CCCO1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(F)cc2F)cs1,test_scaffolds
Cc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)o1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC,test_scaffolds
Cc1nc(-c2cccs2)c(NC(=O)c2ccco2)s1,test_scaffolds
COc1cccc(OC)c1C(=O)n1nc(C)c2c1CC1C2C1(C)C,test_scaffolds
CCc1ccc(OCC(=O)N2CCC(C)CC2)cc1,test_scaffolds
C=CCN1CC(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O,test_scaffolds
CC(C)CCN1CC(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O,test_scaffolds
CSc1nc2c(N)ncn(CC(O)CO)c-2n1,test_scaffolds
COC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(OC)cc1,test_scaffolds
Cc1nc(C#N)c(N2CC3CC(C2)c2cccc(=O)n2C3)o1,test_scaffolds
CCn1ncc2c1C(=O)NC1c3ccc(OC)c(OC)c3C(=O)N21,test_scaffolds
Cc1cc(=O)oc2cc(OCC(=O)NCc3ccc(F)cc3)ccc12,test_scaffolds
Cc1ccc(CNC(=O)COc2ccc3c(C)cc(=O)oc3c2)cc1,test_scaffolds
Cc1cc(=O)oc2cc(OCC(=O)NC3CCCC3)ccc12,test_scaffolds
CC(=O)Nc1c2ccccc2n2c(C)nc3ccccc3c12,test_scaffolds
Cc1coc2c1C(NC(=O)c1ccco1)CC(C)(C)C2,test_scaffolds
CCCN1CC(=O)N2CCc3c([nH]c4ccc(OC)cc34)C2(C)C1=O,test_scaffolds
COc1cc(CO)c(C2(O)CCCC2)cc1OC,test_scaffolds
Cc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1C,test_scaffolds
CC(C)n1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CC(=O)NC1CC(C)N(C(=O)c2ccccc2)c2ccccc21,test_scaffolds
Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,test_scaffolds
CC1CN(C(=O)Nc2cccc3ccccc23)CC(C)O1,test_scaffolds
N#CC1(C#N)C(C(=O)c2ccccc2)C12CCCCC2,test_scaffolds
CC(C)(C)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,test_scaffolds
Cn1c(=O)[nH]c(=O)c2c1nc1n2CC(=O)N1C1CCCCC1,test_scaffolds
O=C1CC(O)(C(F)F)Oc2ccc3ccccc3c21,test_scaffolds
Cc1cc(C)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1,test_scaffolds
CSc1nc2sc3c(c2c2nnnn12)CCC3,test_scaffolds
CSc1nc2sc3c(c2c2nncn12)CCC3,test_scaffolds
Cc1sc2nc3n(c(=O)c2c1C)Cc1ccccc1-3,test_scaffolds
COc1ccc(Cl)cc1-c1csc(CC#N)n1,test_scaffolds
COc1ccccc1N1CCN(C(=O)Cc2ccccc2)CC1,test_scaffolds
CCN(CC)C(=O)c1sc2nc(C)cc(C(F)(F)F)c2c1N,test_scaffolds
Cc1cc2nnnn2c(NS(=O)(=O)c2ccccc2)n1,test_scaffolds
C=CCn1c(Oc2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
Cc1sc2nc(-c3c[nH]c4ccccc34)cn2c1C,test_scaffolds
COc1nc(C)ccc1-c1noc(-c2ccncc2)n1,test_scaffolds
CCOc1nc(C)ccc1-c1noc(-c2ccncc2)n1,test_scaffolds
CCC(=O)Nc1ccc(Br)c2cccnc12,test_scaffolds
Cc1cc(C)nc(SCc2cn3ccccc3n2)n1,test_scaffolds
c1cc(-n2cnnn2)ccc1Oc1ccc(-n2cnnn2)cc1,test_scaffolds
c1ccc(Oc2nc3ccccc3n3cnnc23)cc1,test_scaffolds
Nc1cc(Oc2ccc(-n3cnnn3)c(N)c2)ccc1-n1cnnn1,test_scaffolds
COc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1,test_scaffolds
O=C(NCc1ccncc1)Nc1cccc2ccccc12,test_scaffolds
N#Cc1c(SCC(N)=O)nc2c(c1-c1cccs1)CCCC2,test_scaffolds
CCc1nc2sc3c(ncn4ncnc34)c2c2c1CCCC2,test_scaffolds
c1ccc(OCc2ccccc2COc2ccccn2)nc1,test_scaffolds
CC1(C)Cc2c(sc3c2-n2nnnc2-n2nnnc2-3)CO1,test_scaffolds
CC(=O)Nc1nc(CC(C)C)cc(-c2ccccc2)c1C#N,test_scaffolds
Fc1cc(F)c(F)c(SCCc2ccncc2)c1F,test_scaffolds
CC(C)N(C(=O)CSc1n[nH]c(N)n1)c1ccccc1,test_scaffolds
O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1cccnc1,test_scaffolds
Cc1cc(C)n(C(=O)CNC(=O)c2ccc3c(c2)OCCO3)n1,test_scaffolds
CCCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2,test_scaffolds
FC(F)(F)c1nnc2n1N=C(c1ccccc1)CS2,test_scaffolds
O=C(Nc1ccccc1Cl)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
O=c1c2[nH]c3ccc(F)cc3c2ncn1CCc1ccccc1,test_scaffolds
O=c1c2[nH]c3ccc(F)cc3c2ncn1Cc1ccc2c(c1)OCO2,test_scaffolds
COc1ccc(CCn2cnc3c([nH]c4ccc(F)cc43)c2=O)cc1,test_scaffolds
O=C(c1coc(=O)c(Br)c1)N1CCCc2ccccc21,test_scaffolds
COc1ccc(C(=O)NC(C)CCc2ccccc2)cc1OC,test_scaffolds
COc1ccc2c(c1OC)C(=O)N(c1ccccn1)C2,test_scaffolds
Cc1cc(=O)oc(C)c1C(=O)N1CCCc2ccccc21,test_scaffolds
Fc1ccc2[nH]c3c(N4CCN(c5ccccc5)CC4)ncnc3c2c1,test_scaffolds
CCOc1ncnc2c1sc1nc(C)c3c(c12)CC(C)(C)OC3,test_scaffolds
O=c1c2[nH]c3ccc(F)cc3c2ncn1CCc1ccc(F)cc1,test_scaffolds
COc1ccccc1CCn1cnc2c([nH]c3ccc(F)cc32)c1=O,test_scaffolds
COC(=O)CSc1nc(C)cc(-c2ccccc2)c1C#N,test_scaffolds
CCNC(=O)Nn1c(-c2ccccc2)nc2ccccc2c1=O,test_scaffolds
COc1ccc(C(=O)Cn2c(N)nc3ccccc32)cc1,test_scaffolds
Nn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O,test_scaffolds
O=C(NCc1nc2ccccc2n1Cc1ccccc1)c1ccco1,test_scaffolds
COC(=O)c1cc(OC)c(OC)cc1NC(=O)NC1CCCCC1,test_scaffolds
CC(C)(C)c1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
COc1ccc2[nH]c3c(N4CCC5(CC4)OCCO5)ncnc3c2c1,test_scaffolds
COc1ccccc1OCC(=O)N1CCC(C)CC1,test_scaffolds
COc1ccc(OCC(=O)N2CCC(C)CC2)cc1,test_scaffolds
COC(=O)C1=C(C)N(c2ccc(C(=O)OC)cc2)C(=O)C1,test_scaffolds
COC(=O)C1=C(C)N(c2cccc(SC)c2)C(=O)C1,test_scaffolds
COC(=O)C1=C(C)N(c2ccc(C(F)(F)F)cc2)C(=O)C1,test_scaffolds
COC(=O)C1=C(C)N(c2cccc(C(C)=O)c2)C(=O)C1,test_scaffolds
COC(=O)C1=C(C)N(c2ccccc2Cl)C(=O)C1,test_scaffolds
COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=O)C1,test_scaffolds
CCc1ccc(N2C(=O)CC(C(=O)OC)=C2C)cc1,test_scaffolds
COc1ccc(OC(C)C(=O)N2CCC(C)CC2)cc1,test_scaffolds
COc1ccc(OC(C)C(=O)N2CCCCC2)cc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)C(C)Oc2ccc(OC)cc2)CC1,test_scaffolds
COc1ccc(OC(C)C(=O)N2C(C)CCCC2C)cc1,test_scaffolds
COc1ccc(OC(C)C(=O)N2CCC(C(N)=O)CC2)cc1,test_scaffolds
COc1ccc(OC(C)C(=O)Nn2cnnc2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C#N)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C#N)c2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C#N)cc2)cc1,test_scaffolds
CSc1ncccc1C(=O)Nc1cccc2cccnc12,test_scaffolds
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccco1,test_scaffolds
Brc1ccc(C2=Nn3cnnc3SC2)cc1,test_scaffolds
COc1ccc2c(c1OC)C(=O)N(c1cc(C)ccn1)C2,test_scaffolds
O=C(OC1COC2C(OC(=O)c3ccco3)COC12)c1ccco1,test_scaffolds
Cc1nn(C(=O)c2ccccc2)c2c1C1C(C2)C1(C)C,test_scaffolds
COc1ccc(-c2c(N)n(C)c3ccccc3c2=O)cc1OC,test_scaffolds
CC(C)Oc1ccc(CC2=NC(C)(CO)CO2)cc1,test_scaffolds
O=c1c(O)c(-c2ccc3c(c2)OCCO3)oc2ccc(F)cc12,test_scaffolds
Cc1ccc2oc(-c3ccc4c(c3)OCCO4)c(O)c(=O)c2c1,test_scaffolds
OC1c2cc(Br)ccc2N=C2CCCN21,test_scaffolds
Nc1c(-c2ccc3c(c2)OCCO3)oc2ccc(Cl)cc2c1=O,test_scaffolds
Fc1ccc2[nH]c3c(N4CCC5(CC4)OCCO5)ncnc3c2c1,test_scaffolds
Cc1cc(OC2CCCCC2)nc(N2CCOCC2)n1,test_scaffolds
CCc1nc2sc3c(c2c2nnc(SC)n12)CCC3,test_scaffolds
Cc1cccc(C)c1NC(=O)Cn1cc(C#N)c2ccccc21,test_scaffolds
Cc1ccc(C#N)c(SCc2nc3ccccc3[nH]2)n1,test_scaffolds
COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccncc1,test_scaffolds
CC(C)c1nc2sc3c(=O)n(N)cnc3c2c2c1CCC2,test_scaffolds
N#Cc1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12,test_scaffolds
CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CNc1nncs1,test_scaffolds
CCn1ncc2c1C(=O)NC1c3ccccc3C(=O)N21,test_scaffolds
COC(=O)c1ccc(CN(C(C)=O)c2ccccc2)o1,test_scaffolds
CCOC(=O)CSc1nc(-c2ccc3c(c2)OCO3)ccc1C#N,test_scaffolds
Cc1cccc2c(=O)cc(C)n(CC(=O)N3CCCCC3)c12,test_scaffolds
CC(C)c1ccc(OCC(=O)Nn2cnnc2)cc1,test_scaffolds
COc1ccc(C(=O)c2sc(NC(C)C)nc2N)cc1OC,test_scaffolds
Cc1ccc2c(N)c(C(=O)c3ccc4c(c3)OCCO4)sc2n1,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1F,test_scaffolds
COc1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1OC,test_scaffolds
Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccc1,test_scaffolds
CC(C)CCn1c(N2CCCC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
Cn1c(SCC(N)=O)nnc1-c1cnccn1,test_scaffolds
Cc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2N)c1,test_scaffolds
CC(C)CCn1c(N2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
COc1cccc(OC)c1-c1nn2c(-c3cccnc3)nnc2s1,test_scaffolds
Cn1c(=O)c2[nH]c(-c3c(Cl)cccc3Cl)nc2n(C)c1=O,test_scaffolds
COc1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1OC,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1F,test_scaffolds
COc1ccccc1-c1nn2c(-c3cccnc3)nnc2s1,test_scaffolds
CCn1c(SCC(=O)OC(C)C)nnc1-c1cnccn1,test_scaffolds
Cc1ccc(OC(=O)CCC(=O)N2CCCCC2)cc1,test_scaffolds
COc1cccc(NC(=O)CCC(=O)Oc2ccc(C)cc2)c1,test_scaffolds
Cc1ccc(OC(=O)CCC(=O)Nc2ccccc2)cc1,test_scaffolds
Cc1ccc(OC(=O)CCC(=O)Nc2c(C)cc(C)cc2C)cc1,test_scaffolds
Cc1ccc(OC(=O)CCC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
Cc1ccc(OC(=O)CCC(=O)Nc2ccc(C#N)cc2)cc1,test_scaffolds
c1ccc(-c2nc(NCC3CCCO3)c3ccccc3n2)nc1,test_scaffolds
COC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,test_scaffolds
COc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1O,test_scaffolds
CC(=O)C1C(c2ccco2)c2c(noc2C)CC1(C)O,test_scaffolds
Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2N)c1,test_scaffolds
O=C(Nc1ccccc1-n1cccc1)c1cc2ccccc2oc1=O,test_scaffolds
COC(=O)C1C(=O)OC(C)(C)C2CCC(C)CC12,test_scaffolds
CC(C)CCn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2N)c1C,test_scaffolds
COC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
COc1cccc(-c2nnc3sc(-c4ccco4)nn23)c1,test_scaffolds
O=C(CSc1nnc(-c2ccncc2)o1)Nc1cccnc1,test_scaffolds
CCc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1N,test_scaffolds
C=C(C)Cn1c(N2CCCCC2C)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
C=C(C)Cn1c(N2CCCC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
Cc1nc(SCC(=O)NCC2CCCO2)nc2ccccc12,test_scaffolds
C=C(C)Cn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
Nc1nc(NC(=O)c2cccnc2)nn1-c1ccccc1,test_scaffolds
NC(=O)C1CCN(C(=O)CN2C(=O)c3cccc4cccc2c34)CC1,test_scaffolds
CCCN(CCC)S(=O)(=O)c1cccc(-c2csc(C)n2)c1,test_scaffolds
Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cccnn23)cc1,test_scaffolds
Cc1cc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)no1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC2)c(C)cc1Cl,test_scaffolds
C=CCn1c(SCC(=O)C(C)(C)C)nnc1-c1cnccn1,test_scaffolds
O=C(CSc1ccccn1)Nc1ccc(Br)cn1,test_scaffolds
CCOc1ccc(C)cc1S(=O)(=O)n1nnc2ccccc21,test_scaffolds
CCn1nc(NC(=O)c2cccnc2)c2cc3ccccc3nc21,test_scaffolds
O=C(CCC1COc2ccccc2O1)Nc1ccccn1,test_scaffolds
Cc1cc(C)nc(SCC(=O)Nc2ccnc3ccccc23)n1,test_scaffolds
CCc1ccccc1NC(=O)c1cc(-n2cnnc2)ccc1Cl,test_scaffolds
COC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
CCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CC(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
CCN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(C)cc1,test_scaffolds
COc1ccc(N2CC(=O)N=C2Nc2nc(C)cc(C)n2)cc1OC,test_scaffolds
CCOc1cc(S(=O)(=O)N2CCCC2)ccc1F,test_scaffolds
COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
C=CCN1C(=O)C(O)(CC(=O)c2c(C)coc2C)c2ccccc21,test_scaffolds
CCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C,test_scaffolds
CCCN1C(=O)C(O)(CC(=O)c2ccc(C)s2)c2ccccc21,test_scaffolds
Cn1c(=O)c2c(nc(Oc3ccccc3N)n2C)n(C)c1=O,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2cc(C)ccc2C)CC1,test_scaffolds
CCOc1ccc(C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
C#CCN1C(=O)C(O)(CC(=O)c2c(C)coc2C)c2ccccc21,test_scaffolds
CC(C)(C)NC(=O)CSc1nc2ccccc2o1,test_scaffolds
CCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(C)cc1,test_scaffolds
O=C(Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1)c1ccco1,test_scaffolds
CCOc1cc(S(=O)(=O)n2nnc3ccccc32)ccc1F,test_scaffolds
CC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1F,test_scaffolds
O=C(COc1ccc(Cl)cc1)Nc1cccc2cccnc12,test_scaffolds
COc1cc(S(=O)(=O)N2CCCC2)ccc1Br,test_scaffolds
Nn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccco1,test_scaffolds
Nn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccco1,test_scaffolds
COc1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1,test_scaffolds
Cn1c(=O)c2[nH]c(-c3ccc(O)cc3)nc2n(C)c1=O,test_scaffolds
Cc1ccccc1-c1nnc(SCc2nc3ccccc3[nH]2)n1N,test_scaffolds
COc1ccccc1-c1nnc2sc(-c3ccco3)nn12,test_scaffolds
Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccco3)n2N)c1,test_scaffolds
Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3cccnn23)c1,test_scaffolds
CC(C)OC(=O)CSc1nnc(-c2cnccn2)n1C,test_scaffolds
COc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2N)c1,test_scaffolds
COc1cccc(-c2nn3c(-c4cccnc4)nnc3s2)c1,test_scaffolds
CCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,test_scaffolds
COc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1,test_scaffolds
NC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1,test_scaffolds
Nn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccco1,test_scaffolds
C=CCn1c(N2CCCC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
COc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1N,test_scaffolds
Nn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccco1,test_scaffolds
Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccco3)n2N)c1,test_scaffolds
COc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1OC,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1,test_scaffolds
c1ccc(-c2nc(N3CCCC3)c3ccccc3n2)nc1,test_scaffolds
CCc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1,test_scaffolds
Cc1cc(SCC(N)=O)c2cc(Br)ccc2n1,test_scaffolds
CC12CCC(C(=O)Nc3cccnc3)(CC1=O)C2(C)C,test_scaffolds
CCCn1nc(NC(=O)c2cccnc2)c2cc3ccccc3nc21,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1C,test_scaffolds
Nn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccco1,test_scaffolds
Cn1c(=O)c2[nH]c(-c3ccnc4ccccc34)nc2n(C)c1=O,test_scaffolds
c1cc(-c2nnc3n2N=C(c2ccc4c(c2)OCO4)CS3)ccn1,test_scaffolds
CC(C)(C)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,test_scaffolds
C=CCn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(F)cc1,test_scaffolds
O=C(Nc1nc2c3c4c(sc3ncn2n1)CCCC4)c1ccccc1,test_scaffolds
O=C(c1ccccc1)N1CCCC(C(=O)N2CCc3ccccc3C2)C1,test_scaffolds
C=C1C2(C(=O)Nc3nccs3)CCC(C2)C1(C)C,test_scaffolds
COC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1,test_scaffolds
Cn1c(=O)c2[nH]c(-c3ccccc3Cl)nc2n(C)c1=O,test_scaffolds
C=C(C)Cn1c(N2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccco2)n1N,test_scaffolds
CCn1c(SCC(=O)C(C)(C)C)nnc1-c1cnccn1,test_scaffolds
Cn1c(SCC(=O)C(C)(C)C)nnc1-c1cnccn1,test_scaffolds
CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccco1,test_scaffolds
O=S(=O)(c1cccc(-c2cn3cccnc3n2)c1)N1CCCC1,test_scaffolds
CCn1c(SCC(N)=O)nnc1-c1cnccn1,test_scaffolds
Cn1c(=O)c2[nH]c(-c3ccc(Cl)cc3Cl)nc2n(C)c1=O,test_scaffolds
CCCn1nc(NC(=O)c2cccnc2)c2cc3ccc(C)cc3nc21,test_scaffolds
C=CCn1c(SCC(N)=O)nnc1-c1cnccn1,test_scaffolds
CN(C)c1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1,test_scaffolds
COC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(C(C)=O)cc1,test_scaffolds
COC(=O)C(Cc1ccccc1)NC(=O)Nc1ccccc1C,test_scaffolds
O=C(Nc1ncnc2sc3c(c12)CCCCC3)c1ccco1,test_scaffolds
CCN(CC)C(=O)c1cc2cc(F)ccc2nc1C,test_scaffolds
Cc1nn(-c2ccccc2)c2c1C(NS(C)(=O)=O)CC(C)(C)C2,test_scaffolds
c1ccc(-n2ncc3c2ncn2nc(C4CCCCC4)nc32)cc1,test_scaffolds
CCN(C(=O)c1cc(C)nc2ccc(F)cc12)c1ccccc1,test_scaffolds
CC1=Nc2ccccc2NC(=O)C1Sc1nnc(C)s1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cc(C)nc3ccc(F)cc23)c1,test_scaffolds
Cc1cc(C)n(CC(=O)N2CCc3ccccc32)n1,test_scaffolds
c1ccc(-n2ncc3c2ncn2c(-c4cccnc4)nnc32)cc1,test_scaffolds
COc1cc2c(cc1OC)-c1cc(N3CCCCC3)nc(=O)n1CC2,test_scaffolds
CC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1,test_scaffolds
COc1nc(-c2ccccc2)cc(C2CC2)c1C#N,test_scaffolds
COC(=O)c1cc(Br)c(=O)n(CCc2ccccc2)c1,test_scaffolds
CC(O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
O=C(CC1OCCN(Cc2ccccc2)C1=O)Nc1ccc(F)cc1,test_scaffolds
O=C1CC(C(=O)c2ccccc2)NC(N2CCOCC2)=N1,test_scaffolds
COC(=O)C(Cc1ccccc1)NC(=O)Nc1ccccc1F,test_scaffolds
C=CCn1c(Sc2nncn2C)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
Cc1cccc2[nH]c3c(N4CCC5(CC4)OCCO5)ncnc3c12,test_scaffolds
Cc1ccc(-n2ncc3c2ncn2c(-c4cccnc4)nnc32)cc1C,test_scaffolds
Cc1c(NC(=O)CC2CC(C)OC2=O)c(=O)n(-c2ccccc2)n1C,test_scaffolds
c1cncc(-c2nnc3sc(Cc4cccs4)nn23)c1,test_scaffolds
Cc1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)cs1,test_scaffolds
CC1(C)CC(=O)c2cnc(NC(=O)Cc3ccccc3)nc2C1,test_scaffolds
Cc1nc2ccc(F)cc2cc1C(=O)Nc1cccc(Cl)c1C,test_scaffolds
Cn1c(=O)[nH]c(=O)c2c1nc(NCCc1ccccc1)n2CCO,test_scaffolds
Cn1ncc2c1ncn1nc(CCc3ccccc3)nc21,test_scaffolds
COc1ccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)cc1,test_scaffolds
Cc1ccccc1NC(=O)CC1OCCN(Cc2ccccc2)C1=O,test_scaffolds
Clc1cccc(-n2ncc3c2ncn2c(-c4cccnc4)nnc32)c1,test_scaffolds
Cn1nc(-c2ccccc2)c2nc3ccccc3nc21,test_scaffolds
COC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(F)cc1,test_scaffolds
COC(=O)C(Cc1ccccc1)NC(=O)NC1CC1,test_scaffolds
O=C(Cc1ccccc1)Nc1ncc2c(n1)CCCC2=O,test_scaffolds
Cc1nc2ccc(F)cc2cc1C(=O)NC(C)(C)C,test_scaffolds
Fc1ccc(-n2ncc3c2ncn2nc(C4CCCCC4)nc32)cc1,test_scaffolds
O=C1CC(C(=O)Nc2ccccc2)NC(N2CCCCC2)=N1,test_scaffolds
O=C1CC(c2ccco2)Cc2nc(N3CCc4ccccc4C3)ncc21,test_scaffolds
CC1(C)Cc2occc2C(NC(=O)c2ccco2)C1,test_scaffolds
O=C(CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1cccs1,test_scaffolds
Nc1ncnc2[nH]c(Sc3ccc(Cl)cc3)nc12,test_scaffolds
COc1cc2c(cc1OC)-c1cc(N3CCOCC3)nc(=O)n1CC2,test_scaffolds
COc1ccccc1NC(=O)C1CC(=O)N=C(N2CCCCC2)N1,test_scaffolds
c1ccc(-n2ncc3c2ncn2c(C4CCCCC4)nnc32)cc1,test_scaffolds
O=C(c1ccc(=O)oc1)N1CCCc2ccccc21,test_scaffolds
Cc1cc(C(=O)Nc2ccc(Cl)cc2)c2cc(F)ccc2n1,test_scaffolds
COc1ccc2nc(SCC(N)=O)cc(C)c2c1,test_scaffolds
Fc1ccc(-n2ncc3c2ncn2c(C4CCCCC4)nnc32)cc1,test_scaffolds
CC(=O)NC1CC(C)(C)Cc2c1c(C)nn2-c1ccccc1,test_scaffolds
COC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(C(C)=O)c1,test_scaffolds
C=CCn1c(Sc2ncccn2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
Cc1ccc(-n2ncc3c2ncn2c(-c4cccnc4)nnc32)c(C)c1,test_scaffolds
CN(C)C(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1,test_scaffolds
N#Cc1nc(-c2cccs2)oc1NCc1ccc2c(c1)OCO2,test_scaffolds
CCOC(=O)CSc1cc(C)nc2ccccc12,test_scaffolds
N#Cc1nc(-c2cccs2)oc1NCc1ccccc1,test_scaffolds
CCC(=O)NC1CC(C)(C)Cc2c1c(C)nn2-c1ccccc1,test_scaffolds
Fc1ccc(-n2ncc3c2ncn2c(-c4cccnc4)nnc32)cc1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(Cl)c2)c2cc(F)ccc2n1,test_scaffolds
O=C(c1cccc2cccc(O)c12)N1CCOCC1,test_scaffolds
Cn1c(=O)c2c(nc(NCCc3ccc(Cl)cc3)n2C)n(C)c1=O,test_scaffolds
CC(=O)c1sc2nc(C)cc(C(F)(F)F)c2c1N,test_scaffolds
Cn1c(SCC(=O)NCc2ccccc2)nc2ccccc21,test_scaffolds
CCC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1,test_scaffolds
CCC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1C,test_scaffolds
Cc1cc(-c2ccccc2)n(-c2ccc3n[nH]c(=O)n3n2)n1,test_scaffolds
Cc1nccn1-c1cc(C(C)C)c(C#N)c2nc3ccccc3n12,test_scaffolds
Oc1cccc(-n2nnnc2SCc2ccccc2F)c1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1,test_scaffolds
CCC(=O)Nc1ccc2c(c1)ncn2-c1ccc(C)cc1,test_scaffolds
COc1ccc(-c2noc(C)c2-c2cscn2)c(O)c1,test_scaffolds
CN(c1ccc(O)cc1)c1c(F)c(F)nc(F)c1F,test_scaffolds
CCN(CC)C(=O)Oc1cccc2ccc(C)nc12,test_scaffolds
NC(=O)Cc1cc2ccccc2n1Cc1ccccc1,test_scaffolds
CSc1nnc(NC(=O)c2ccccc2O)s1,test_scaffolds
Cc1ccnc(SCC(=O)N2CCC(C(N)=O)CC2)n1,test_scaffolds
c1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1,test_scaffolds
Cn1ncc2c1C(=O)NC1c3ccccc3C(=O)N21,test_scaffolds
CC(C)Cc1nc2sc3c(=O)n(N)cnc3c2c2c1CCC2,test_scaffolds
COc1ccc(C(=O)c2oc3nc(C)cc(C)c3c2N)cc1,test_scaffolds
CCc1nc2sc3c(c2c2nnc(SCC(N)=O)n12)CCC3,test_scaffolds
Cc1ccc(SCCC(=O)NCc2ccco2)cc1,test_scaffolds
CC(=O)c1cn(Cc2ccccc2C#N)c2ccccc12,test_scaffolds
N#CC(C(=O)NCc1ccccc1)c1ccccc1,test_scaffolds
COC(=O)c1cn(Cc2ccccc2C#N)c2ccccc12,test_scaffolds
COC(=O)c1cn(CC(=O)Nc2ccccc2F)c2ccccc12,test_scaffolds
CC(=O)c1cn(CC(=O)Nc2ccccc2F)c2ccccc12,test_scaffolds
N#Cc1cn(CC(=O)N2CCCC2)c2ccc(Br)cc12,test_scaffolds
Cc1cccc(NC(=O)Cn2cc(C#N)c3ccccc32)c1,test_scaffolds
Cc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1,test_scaffolds
COc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1,test_scaffolds
COc1cccc(NC(=O)Cn2cc(C#N)c3ccccc32)c1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1,test_scaffolds
CCOc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1,test_scaffolds
N#Cc1ccc(Cn2cc(C#N)c3ccccc32)cc1,test_scaffolds
N#Cc1ccccc1Cn1cc(C#N)c2ccccc21,test_scaffolds
Cc1cccc(C)c1NC(=O)Cn1c(C)c(C#N)c2ccccc21,test_scaffolds
COc1cccc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)c1,test_scaffolds
COc1ccc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)cc1,test_scaffolds
COC(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,test_scaffolds
COC(=O)c1cn(Cc2ccc(C#N)cc2)c2ccccc12,test_scaffolds
O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccco1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
COc1ccc(-c2cc3ccccc3oc2=O)cc1N,test_scaffolds
O=C(COc1ccccc1)Nc1cc(Cl)ccc1N1CCOCC1,test_scaffolds
O=C(COc1ccccc1)Nc1cccc(Cl)c1N1CCOCC1,test_scaffolds
O=C(COc1ccccc1)Nc1cccc2cccnc12,test_scaffolds
O=C(COc1ccccc1Cl)Nc1cccc2cccnc12,test_scaffolds
CC(=O)Nc1ccc2nc(NC(=O)C(C)(C)C)oc2c1,test_scaffolds
CC(=O)Nc1ccc2nc(NC(=O)C(C)C)oc2c1,test_scaffolds
CC(=O)Nc1ccc2nc(NC(=O)CC(C)C)oc2c1,test_scaffolds
CCCC(=O)Nc1nc2ccc(NC(C)=O)cc2o1,test_scaffolds
CC(=O)Nc1ccc2nc(NC(=O)c3ccco3)oc2c1,test_scaffolds
O=C(Nc1cccc(-c2nn3cnnc3s2)c1)c1ccco1,test_scaffolds
Cc1nnc2sc(-c3cccc(NC(=O)c4ccco4)c3)nn12,test_scaffolds
Cc1nnc(SCC(=O)N(C)c2ccccc2)n1C1CCCCC1,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccc(F)cc2)n1C1CCCCC1,test_scaffolds
CC(C)(C)NC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21,test_scaffolds
CCN(CC)C(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21,test_scaffolds
COC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21,test_scaffolds
CCOC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21,test_scaffolds
CCN(C(=O)CSc1nnc(-c2ccco2)n1C)c1ccccc1,test_scaffolds
CN(C(=O)CSc1nnc(-c2ccco2)n1C)c1ccccc1,test_scaffolds
CCC(=O)c1cn(CC(=O)NCCc2ccccc2)c2ccccc12,test_scaffolds
CCC(=O)c1cn(CC(=O)Nc2ccccc2F)c2ccccc12,test_scaffolds
CCC(=O)c1cn(CC(=O)Nc2cccc(OC)c2)c2ccccc12,test_scaffolds
CCC(=O)c1cn(CC(=O)Nc2ccc(OC)cc2)c2ccccc12,test_scaffolds
CC(C)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,test_scaffolds
CCC(=O)c1cn(CC(=O)Nc2ccccc2)c2ccccc12,test_scaffolds
CCC(=O)c1cn(CC(=O)Nc2c(C)cccc2C)c2ccccc12,test_scaffolds
CCC(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,test_scaffolds
NC(=O)Cn1cc(C(=O)C2CCCCC2)c2ccccc21,test_scaffolds
CC(C)NC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21,test_scaffolds
O=C(Cn1cc(CO)c2ccccc21)Nc1ccc(F)cc1,test_scaffolds
CCCC(=O)N(C)c1ccc(OCc2nc3ccccc3[nH]2)cc1,test_scaffolds
Cc1nn(-c2cc(N3CCOCC3)ccc2N)c(=O)c2ccccc12,test_scaffolds
O=C(Cc1ccccc1)Nc1nc2c(s1)CCC2,test_scaffolds
O=C(Nn1cnnc1)c1cc(-c2ccccc2)nc2ccccc12,test_scaffolds
Oc1ccc(CNc2ncccn2)c2cccnc12,test_scaffolds
Cc1ccn2cc(CSc3ncccn3)nc2c1,test_scaffolds
Cc1ccc(C(=O)CC2(O)C(=O)Nc3ccccc32)s1,test_scaffolds
Cc1cc(C)c2c(c1)NC(=O)C2(O)CC(=O)c1cccs1,test_scaffolds
CCN1C(=O)C(O)(CC(=O)c2c(C)coc2C)c2ccccc21,test_scaffolds
CC(C)N1C(=O)C(O)(CC(=O)c2cccs2)c2ccccc21,test_scaffolds
NC(=O)CN1C(=O)C(O)(CC(=O)c2cccs2)c2ccccc21,test_scaffolds
Cc1cccc2c1NC(=O)C2(O)CC(=O)c1cccs1,test_scaffolds
O=C1NC(c2ccncc2)Nc2sc3c(c21)CCCC3,test_scaffolds
O=C1NC(c2cccs2)Nc2sc3c(c21)CCCC3,test_scaffolds
O=C1NC(c2ccccn2)Nc2sc3c(c21)CCCC3,test_scaffolds
Cc1ccccc1OCC(=O)Nc1ccccc1C(=O)N1CCCC1,test_scaffolds
O=C(OCc1ccc2ccccc2c1)c1cnccn1,test_scaffolds
CC(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1,test_scaffolds
COc1ccccc1CNC(=O)C(OC)c1ccccc1,test_scaffolds
COCC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1,test_scaffolds
Cc1nn(C)c(C)c1Cc1ccc(NC(=O)c2ccco2)cc1,test_scaffolds
COC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C,test_scaffolds
CCOC(=O)c1c(C)[nH]c(NC(=O)NCc2ccccc2)c1C,test_scaffolds
CCCn1nnnc1NC(=O)Cc1ccc(Cl)cc1,test_scaffolds
O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccco1,test_scaffolds
CC(=O)OC(C(=O)N1CCN(c2ccccc2)CC1)c1ccccc1,test_scaffolds
COc1cc(CO)ccc1OCC(=O)N1CCCCC1,test_scaffolds
COc1cccc(CO)c1OCC(=O)N1CCCCC1,test_scaffolds
N#CC(C#N)c1nc(-c2ccc(Cl)cc2Cl)cs1,test_scaffolds
O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)NCc1ccco1,test_scaffolds
CS(=O)(=O)N(CC(=O)NC1CCCCC1)C1CCCCC1,test_scaffolds
CCOc1cccc(CO)c1OCC(=O)N1CCCCC1,test_scaffolds
CCOc1cc(CO)ccc1OCC(=O)N1CCCCC1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCCC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1,test_scaffolds
Cc1cccc(OCC(=O)N2CCC(C)CC2)c1C,test_scaffolds
O=C(Nc1ccc2oc(=O)ccc2c1)c1ccco1,test_scaffolds
Cc1cccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)c1,test_scaffolds
CCCC(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CC(Oc1cccc(Cl)c1)C(=O)N1CCCCC1,test_scaffolds
CC(C)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
O=C(Cc1ccccc1)N1CCN(c2ccccc2F)CC1,test_scaffolds
O=C(Cn1ccc2ccccc21)Nc1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)Cn1ccc2ccccc21,test_scaffolds
Cc1ccc(NC(=O)Cn2ccc3ccccc32)cc1,test_scaffolds
COc1ccccc1NC(=O)Cn1ccc2ccccc21,test_scaffolds
COC(=O)c1ccccc1NC(=O)Cn1ccc2ccccc21,test_scaffolds
COc1ccc(NC(=O)Cn2ccc3ccccc32)cc1,test_scaffolds
O=C(Cn1ccc2ccccc21)Nc1ccccc1F,test_scaffolds
O=C(Cn1ccc2ccccc21)Nc1ccc(F)cc1,test_scaffolds
CSc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CS(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccc2c(c1)OCO2,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCCC2)c1,test_scaffolds
CC1CCN(C(=O)COc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccco1,test_scaffolds
O=C(COc1ccccc1)Nc1ccc2oc(=O)ccc2c1,test_scaffolds
Cc1ccccc1OCC(=O)Nc1ccc2oc(=O)ccc2c1,test_scaffolds
O=C(Nc1ccccc1N1CCOCC1)c1ccc2c(c1)OCO2,test_scaffolds
Cc1ccc(NC(=O)c2cnn3c(C(F)F)cc(C)nc23)c(C)c1,test_scaffolds
CN(C)C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)o1,test_scaffolds
COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1OC,test_scaffolds
Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1cccs1,test_scaffolds
CCOc1ccccc1NC(=O)c1cnn2c(C(F)F)cc(C)nc12,test_scaffolds
CN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)NC(C)C1CCCO1,test_scaffolds
Cc1cccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2)c1,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2ccc(OC)cc2OC)c1C,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(CC)s2)cc1OCC,test_scaffolds
COc1ccc(NC(=O)NCCc2ccc(F)cc2)cc1OC,test_scaffolds
CC(=O)c1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
COc1cc(S(=O)(=O)N2CCCC2)c(OC)cc1Cl,test_scaffolds
COc1ccc(NC(=O)NCC2CCCO2)c(OC)c1,test_scaffolds
COc1ccc(CC(=O)n2nc(-c3cccnc3)nc2N)cc1,test_scaffolds
CCOc1cc(S(=O)(=O)N2CCCC2)c(C)cc1C,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)NC(C)C2CCCO2)c1,test_scaffolds
COc1ccc(F)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)Nc2cnn(CC)c2C(N)=O)cc1,test_scaffolds
CCSc1ccccc1C(=O)Nc1nncs1,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(Cl)c2Cl)c(C(N)=O)n1,test_scaffolds
COc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)NC(C)C2CCCO2)cc1,test_scaffolds
COc1ccc(C(C)C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1cc(CNC(=O)Nc2ccc3c(c2)OCO3)nn1C,test_scaffolds
Cc1ccc(S(=O)(=O)CC2CSc3nc4ccccc4n32)cc1,test_scaffolds
COc1ccc(NC(=O)NCCc2ccccc2OC)c(OC)c1,test_scaffolds
COc1ccc(NC(=O)N2CCCCCC2)c(OC)c1,test_scaffolds
COC(=O)c1ccccc1NC(=O)N1CCCCCC1,test_scaffolds
COc1ccc(C)cc1NC(=O)NCCc1ccc(OC)c(OC)c1,test_scaffolds
Cn1nc(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2c1=O,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)c(C)c1C,test_scaffolds
COc1ccc(NC(=O)NC(C)C2CCCO2)cc1OC,test_scaffolds
Nc1nc(-c2cccnc2)nn1C(=O)CCc1ccccc1,test_scaffolds
COc1ccc(NC(=O)Nc2cnn(C)c2C(N)=O)c(OC)c1,test_scaffolds
CCc1nnc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)s1,test_scaffolds
CC(NC(=O)Nc1ccc(F)cc1F)C1CCCO1,test_scaffolds
CCn1cc(NC(=O)Nc2cccc(C(C)=O)c2)c(C(N)=O)n1,test_scaffolds
Cc1nc(C)n(CC(O)COc2ccc3ccccc3c2)n1,test_scaffolds
COc1cc(C)c(C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)Nc2ccc3c(c2)OCO3)CC1,test_scaffolds
COC(=O)c1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
COc1ccccc1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
CC(=O)c1cccc(NC(=O)NCCc2ccc(F)cc2)c1,test_scaffolds
CC(NC(=O)Nc1ccccc1C(F)(F)F)C1CCCO1,test_scaffolds
Nc1nc(-c2cccnc2)nn1C(=O)Cc1ccccc1,test_scaffolds
CCn1cc(NC(=O)Nc2ccccc2C(=O)OC)c(C(N)=O)n1,test_scaffolds
COC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl,test_scaffolds
Cn1nc(C(=O)Nc2ccc(F)cc2)c2ccccc2c1=O,test_scaffolds
COc1ccc(NC(=O)N2CCCCCC2)cc1OC,test_scaffolds
CCn1ncc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1C(N)=O,test_scaffolds
CCOC(=O)c1ccc(NC(=O)Nc2c(C)nn(C)c2C)cc1,test_scaffolds
COc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1,test_scaffolds
COc1c(C)cc(S(=O)(=O)N2CCCC2)c(C)c1C,test_scaffolds
CCn1ncc(NC(=O)Nc2ccc(Cl)cc2Cl)c1C(N)=O,test_scaffolds
Cc1cccc(C)c1NC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
CC(=O)c1cn(CC(=O)NCCc2ccccc2)c2ccccc12,test_scaffolds
CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
CC(=O)c1cc(C#N)c(SCC(=O)Nc2nccs2)nc1C,test_scaffolds
COC(=O)c1cn(CC(=O)NCCc2ccccc2)c2ccccc12,test_scaffolds
COc1ccc(C2(C(=O)NC(C)C)CCCC2)cc1OC,test_scaffolds
CCc1ccc(OCC(=O)NS(=O)(=O)c2ccccc2)cc1,test_scaffolds
Cc1c(C#N)c2ccccc2n1CC(=O)NCCc1ccccc1,test_scaffolds
CCc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)cc1,test_scaffolds
Clc1ccc(Nc2nc(-c3ccncc3)cs2)nc1,test_scaffolds
CC(=O)Oc1ccc(-c2csc(Nc3cccnc3)n2)cc1,test_scaffolds
Cc1cccc(Nc2nc(-c3ccncc3)cs2)n1,test_scaffolds
CCOc1ccc(Cc2nnc(SCC(N)=O)n2C)cc1,test_scaffolds
Cc1ccccc1C(=O)NCC1COc2ccccc2O1,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
COc1ccc(-c2csc(Nc3cccnc3)n2)cc1OC,test_scaffolds
O=C1CCCN1CCC1CCN(C(=O)Nc2ccccc2)CC1,test_scaffolds
CC(=O)c1cn(CC(=O)Nc2ccccc2)c2ccccc12,test_scaffolds
Oc1ccc(-c2csc(Nc3cccnc3)n2)cc1,test_scaffolds
Cc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2s1,test_scaffolds
Cc1nc(C)c(-c2csc(N(C)c3ccc(O)cc3)n2)s1,test_scaffolds
CC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nn1cnnc1,test_scaffolds
CNC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)C1CCCO1,test_scaffolds
O=S(=O)(Cc1ccccc1Cl)Nc1ccccn1,test_scaffolds
CCn1ncc(Cl)c1C(=O)NCc1ccco1,test_scaffolds
COc1ccc(CNC(=O)CSc2nnnn2C)cc1,test_scaffolds
COc1ccc(-c2ccc3c(N)c(C(=O)NC(C)C)sc3n2)cc1,test_scaffolds
Cc1cc(C)c2c(N)c(C(=O)NC(C)C)sc2n1,test_scaffolds
CCc1cc2c(N)c(C(=O)OC)sc2nc1C,test_scaffolds
Cc1csc(NC(=O)CSc2nc(C)cc(C)c2C#N)n1,test_scaffolds
CN(C)C(=O)Oc1ccc(OC(=O)c2ccccc2)cc1,test_scaffolds
OC(COc1ccc2ccccc2c1)Cn1cncn1,test_scaffolds
O=C(c1cc(-c2ccccc2)on1)N1CCc2ccccc2C1,test_scaffolds
Cc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1C,test_scaffolds
CC(C)c1ccc(-c2nc3c([nH]2)c(=O)[nH]c(=O)n3C)cc1,test_scaffolds
CC1CC(C)CN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)C1,test_scaffolds
CC(C)(C)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCCC1,test_scaffolds
CCN(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(C)cc1,test_scaffolds
COc1ccccc1CNC(=O)Cc1c(F)cccc1Cl,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
Cc1ccnc(NC(=O)Cc2ccc(Br)cc2)n1,test_scaffolds
NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccccc1,test_scaffolds
CCN(CC)C(=O)CSc1nnc(-c2cnccn2)n1C,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1F,test_scaffolds
COc1ccccc1NC(=O)C(C)NS(=O)(=O)c1ccccc1,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)N1CCc2ccccc21,test_scaffolds
O=C(Nc1ccc(F)cc1)N1CCN(c2ncccn2)CC1,test_scaffolds
O=C(Nc1ccccc1Cl)N1CCN(c2ncccn2)CC1,test_scaffolds
Cn1c(COc2ccc(F)cc2)nc2ccccc21,test_scaffolds
CCn1c(COc2ccccc2C(N)=O)nc2ccccc21,test_scaffolds
O=C(Nc1cc(Cl)ccc1Cl)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
COc1ccc(OC)c(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3ccc(Cl)cc3)CC2=O)c1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)c1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)c1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3ccc(C)c(C)c3)CC2=O)c1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3ccc(C)cc3)CC2=O)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)C2CC(=O)N(c3cccc(C)c3)C2)cc1,test_scaffolds
CCOc1ccc(C(=O)NCC2COc3ccccc3O2)cc1OC,test_scaffolds
CCC(Sc1nnnn1C)C(=O)Nc1nccs1,test_scaffolds
O=C(NCC1CCCO1)c1cn(-c2ccccc2)nc1-c1ccccc1,test_scaffolds
CC(Oc1ccc(Br)cc1)C(=O)Nn1cnnc1,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccccc2)cc1,test_scaffolds
O=C(COc1cc(Cl)c(Cl)cc1Cl)Nn1cnnc1,test_scaffolds
Nc1cc(N)nc(SCC(=O)Nc2ccc3ccccc3c2)n1,test_scaffolds
Cc1nnc(NC(=O)c2ccc3c4c(cccc24)CC3)s1,test_scaffolds
CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ccon3)cc2)CC1,test_scaffolds
Cc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)c(C)c1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
O=S(=O)(c1cccc2cccnc12)N(CCO)CCO,test_scaffolds
CCOC(=O)C1CCN(C(=O)C(CC)Oc2ccccc2)CC1,test_scaffolds
CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
CS(=O)(=O)N(CC(=O)NCc1ccco1)c1cccc(F)c1,test_scaffolds
O=C1OCCC1Sc1nc2ccccc2s1,test_scaffolds
O=C(CCSc1nc2ccccc2o1)N1CCOCC1,test_scaffolds
Cc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1C,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(N)=O)cc1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1,test_scaffolds
CC(C)(C)NC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cccs2)s1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(OC)cc1,test_scaffolds
CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
CCC(Oc1ccccc1)C(=O)Nc1nnc(C(F)(F)F)s1,test_scaffolds
Cc1ccc(CNC(=O)CSc2nnnn2C)cc1,test_scaffolds
CCC(Oc1ccccc1)C(=O)Nc1nnc(COC)s1,test_scaffolds
O=C(CCSc1nc2ccccc2s1)N1CCOCC1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3cccc(C)c3)CC2=O)cc1,test_scaffolds
CCn1c(SC)nnc1-c1nnc(SC)n1CC,test_scaffolds
Cc1cccc(N2CCN(C(=O)C3CCCO3)CC2)c1C,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
COc1ccc2nc(NC(=O)C3CCCO3)sc2c1,test_scaffolds
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1C,test_scaffolds
CC(C(=O)Nc1ncccn1)(c1ccccc1)c1ccccc1,test_scaffolds
CC=C(C)c1nnc(NC(=O)c2cccs2)s1,test_scaffolds
CC(C)COc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
O=C(OCc1c(Cl)cccc1Cl)c1cccnc1,test_scaffolds
CSc1nc(-c2ccco2)nn1C(=O)c1cccs1,test_scaffolds
Cc1cccc(NCC(O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1,test_scaffolds
O=C(Nc1ccc(-c2nnco2)cc1)c1ccccc1,test_scaffolds
O=C(CSc1ncnc2sc3c(c12)CCC3)NCC1CCCO1,test_scaffolds
COc1ccc(S(=O)(=O)n2nnc3ccccc32)c(C)c1C,test_scaffolds
CC1CCc2nc(NC(=O)c3ccco3)sc2C1,test_scaffolds
CCOc1ccc(Cl)cc1S(=O)(=O)n1nnc2ccccc21,test_scaffolds
COc1cccc2cc(C(=O)N3CCc4ccccc43)c(=O)oc12,test_scaffolds
CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(CCNC(=O)C2COc3ccccc3O2)cc1,test_scaffolds
Cc1coc(C)c1C(=O)CC1(O)C(=O)Nc2ccccc21,test_scaffolds
Cn1nnc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21,test_scaffolds
NC(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1,test_scaffolds
Cc1cc(NC(=O)C2CC2)ccc1NC(=O)c1cccs1,test_scaffolds
Cc1nc2ccc(NC(=O)NCc3ccc4c(c3)OCO4)cc2s1,test_scaffolds
Cc1cc(C)c(C)c(S(=O)(=O)N2CCCC2)c1C,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccccc2F)cc1,test_scaffolds
CCOc1cccc(C(=O)Nc2nnc(CC(=O)OC)s2)c1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(OCC(C)C)cc2)s1,test_scaffolds
Cc1cc(=O)cc(C)n1-c1ccccc1Br,test_scaffolds
Cc1cc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c(C)c1,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(F)cc1,test_scaffolds
Cc1cccc(NC(=O)CCn2cnc3ccccc3c2=O)c1C,test_scaffolds
O=C1OC(c2nn3c(-c4ccco4)nnc3s2)Cc2ccccc21,test_scaffolds
O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1cccs1,test_scaffolds
O=C(OCc1c(F)cccc1Cl)c1ccco1,test_scaffolds
Cc1cc(NC(=O)Nc2ccc3c(c2)OCO3)no1,test_scaffolds
O=C(c1ccccc1)c1ccc(OC(=O)N2CCCC2)cc1,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccc(C(C)=O)cc2)cc1OC,test_scaffolds
CCc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1,test_scaffolds
CC(NC(=O)Nc1ccc(Cl)c(Cl)c1)C1CCCO1,test_scaffolds
CN(C(=O)CC1Sc2ccccc2NC1=O)c1ccccc1,test_scaffolds
CCNC(=O)CCSc1cccc2cccnc12,test_scaffolds
CC1(C)CC(=O)c2cnc(NC(=O)Cc3ccc(F)cc3)nc2C1,test_scaffolds
Nc1ccccc1S(=O)(=O)Nc1cccc2cccnc12,test_scaffolds
CCOC(=O)c1cnc2cc(N(C)C)ccn2c1=O,test_scaffolds
C1=C(c2ccccc2)n2ncnc2NC1c1ccccc1,test_scaffolds
O=C(C1CCCO1)N1CCN(c2cccc(Cl)c2)CC1,test_scaffolds
Cc1c(C#N)sc2nc(-c3ccccc3)nc(N)c12,test_scaffolds
COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)C(=O)C1,test_scaffolds
CN(C)C(=O)CSc1nnc(-c2cccnc2)o1,test_scaffolds
CC(C)(C)NC(=O)CSc1nnc(-c2cccnc2)o1,test_scaffolds
O=C(CC1CCCCC1)NCc1ccc2c(c1)OCO2,test_scaffolds
CCc1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccc(C)c(C)c2)CC1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1C,test_scaffolds
O=C(NC1CC1)C1CCN(C(=O)c2ccccc2Cl)CC1,test_scaffolds
Cc1ccccc1C(=O)N1CCC(C(=O)NC2CCCC2)CC1,test_scaffolds
O=C(NC1CC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,test_scaffolds
O=C(NC1CCCC1)C1CCN(C(=O)c2ccccc2Cl)CC1,test_scaffolds
O=C(NC1CCCC1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,test_scaffolds
O=C(NC1CC1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1,test_scaffolds
COc1cccc(NC(=O)CCn2cnc3ccccc3c2=O)c1,test_scaffolds
CC(C)Cn1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O,test_scaffolds
CCOc1ccc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)cc1,test_scaffolds
COc1ccccc1OCC(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CCc1n[nH]c(SCC(=O)c2ccc(O)cc2O)n1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1ccccc1Cl,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(Cl)cc1Cl,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1ccccc1F,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(Cl)c(Cl)c1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1c(Cl)cccc1Cl,test_scaffolds
O=C(COc1ccc(Cl)cc1)Nc1nnc(C(F)(F)F)s1,test_scaffolds
O=C(Nc1ccc(O)cc1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1ccccc1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NCc1ccccc1Cl,test_scaffolds
O=C(COc1ccc(Cl)cc1)Nc1ccccc1N1CCOCC1,test_scaffolds
O=C(COc1ccccc1)Nc1ccccc1N1CCOCC1,test_scaffolds
Cc1cccc(OCC(=O)Nc2ccccc2N2CCOCC2)c1,test_scaffolds
O=C(COc1ccccc1Cl)Nc1ccccc1N1CCOCC1,test_scaffolds
COCc1nnc(NC(=O)c2ccccc2Cl)s1,test_scaffolds
COCc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1,test_scaffolds
COCc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
COCc1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1,test_scaffolds
Cc1ccccc1NC(=O)Cn1cc(C#N)c2ccccc21,test_scaffolds
Cc1ccccc1NC(=O)Cn1c(C)c(C#N)c2ccccc21,test_scaffolds
CC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1C,test_scaffolds
O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)Nc1ccccc1F,test_scaffolds
O=C(CSc1nc2ncccc2[nH]1)Nc1cccc(Cl)c1,test_scaffolds
Cc1ccccc1Cn1nnc(-c2ccc3c(c2)OCO3)n1,test_scaffolds
COc1ccc2oc(=O)c(C(=O)N(C)Cc3cccnc3)cc2c1,test_scaffolds
Cc1nnc(NC(=O)COc2ccc(Cl)cc2Cl)s1,test_scaffolds
CC(C)C(=O)Nc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
CCc1sc(NC(=O)COC)nc1-c1ccccc1,test_scaffolds
O=C(Nc1nnc(-c2cccnc2)s1)c1cccs1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
Cn1nnnc1SCC(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
Cn1nnnc1SCC(=O)Nc1nc(C(C)(C)C)cs1,test_scaffolds
COc1ccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)cc1,test_scaffolds
N#Cc1ccccc1NC(=O)CSc1ncn(N)n1,test_scaffolds
CCC1CCCCN1C(=O)COc1ccc(F)cc1,test_scaffolds
OCCN(CCO)c1cc(-c2ccccc2)nc(-c2ccccc2)n1,test_scaffolds
COc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,test_scaffolds
NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(C)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(C)(C)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCN(CC)C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
O=C(Cn1c(=O)sc2ccccc21)NCc1ccco1,test_scaffolds
Cc1cc(C)c(C)c(OCC(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
CCOc1ccc(N2CC(C(=O)Nc3ccccc3)CC2=O)cc1,test_scaffolds
COc1ccc(OCc2cccc(C(=O)N3CCCC3)c2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)cc1C,test_scaffolds
O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCCC1,test_scaffolds
NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CN(C)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CCOC(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1,test_scaffolds
CCN(CC)C(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1,test_scaffolds
CC(C)NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CN(CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1,test_scaffolds
NC(=O)CSc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
Cc1ccc(NC(=O)c2ccco2)c(NC(=O)c2ccccc2)c1,test_scaffolds
CN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
COc1cccc(OCc2nc3ccccc3[nH]2)c1,test_scaffolds
CC(C)n1c(Oc2ccc(C#N)cc2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl,test_scaffolds
Cc1c(Cl)ccc(S(=O)(=O)N2CCCC2)c1Cl,test_scaffolds
COc1cccc2cc(C(=O)N3CCCCCC3)c(=O)oc12,test_scaffolds
COc1ccc2oc(=O)c(C(=O)N3CCCCCC3)cc2c1,test_scaffolds
CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccccc1,test_scaffolds
Cc1cc(C)cc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)c1,test_scaffolds
Cc1cc(C)n2c(SCC(=O)N3CCCCC3)nnc2n1,test_scaffolds
Cc1cc(C)n2c(SCC(=O)N3CCOCC3)nnc2n1,test_scaffolds
Cc1cc(C)n2c(SCC(=O)NCc3ccco3)nnc2n1,test_scaffolds
Cc1cc(C)n2c(SCC(=O)N3C(C)CCCC3C)nnc2n1,test_scaffolds
CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(OC)cc1,test_scaffolds
COc1ccc(OC)c(Nc2cc(C)nc3ncnn23)c1,test_scaffolds
Cc1cc(Nc2cccc(Cl)c2)n2ncnc2n1,test_scaffolds
Cc1cc(Nc2ccc(C)c(F)c2)n2ncnc2n1,test_scaffolds
CCC(Oc1ccccc1)C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)C2CCCO2)cc1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2c(OC)cccc2OC)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccc(OC)cc2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(C(CC)CC)s2)cc1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cccc(OC)c2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccc(OC(C)=O)cc2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nncs1,test_scaffolds
CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1nncs1,test_scaffolds
CC(C)C(=O)Nc1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
CCC(Oc1ccccc1)C(=O)Nc1nncs1,test_scaffolds
CCC(CC)c1nnc(NC(=O)C(C)Oc2ccccc2)s1,test_scaffolds
O=C(COc1ccc(Cl)cc1)Nc1nncs1,test_scaffolds
CCN(CC)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
CCOC(=O)Cc1nnc(NC(=O)c2ccc(Cl)cc2)s1,test_scaffolds
CC(C)(CO)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(COC(=O)CCc1ccccc1)Nc1ccc2c(c1)OCO2,test_scaffolds
CCOc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)cc1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)cc1,test_scaffolds
CCOc1ccc(N2CC(C(=O)Nc3cccc(F)c3)CC2=O)cc1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3cccc(F)c3)CC2=O)cc1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3ccccc3C)CC2=O)cc1,test_scaffolds
CCOc1ccc(N2CC(C(=O)Nc3cccc(C)c3)CC2=O)cc1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3ccccc3Cl)CC2=O)cc1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3cccc(Cl)c3)CC2=O)cc1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3ccccc3OC)CC2=O)cc1,test_scaffolds
COc1ccccc1NC(=O)C1CC(=O)N(c2ccc(C)c(C)c2)C1,test_scaffolds
CCc1ccccc1NC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3cccc(C)c3C)CC2=O)cc1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3ccc(C)cc3C)CC2=O)cc1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)cc1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3cc(C)ccc3F)CC2=O)cc1,test_scaffolds
O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)Nc1ccccc1,test_scaffolds
CC(=O)c1cn(CC(=O)Nc2ccccc2C)c2ccccc12,test_scaffolds
COc1cccc(NC(=O)Cn2cc(C(C)=O)c3ccccc32)c1,test_scaffolds
COC(=O)c1cn(CC(=O)Nc2c(C)cccc2C)c2ccccc12,test_scaffolds
CC(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,test_scaffolds
COC(=O)c1cn(CC(=O)Nc2ccccc2Cl)c2ccccc12,test_scaffolds
CC(=O)c1cn(CC(=O)Nc2c(C)cccc2C)c2ccccc12,test_scaffolds
CCOc1ccc(NC(=O)Cn2cc(C(C)=O)c3ccccc32)cc1,test_scaffolds
COC(=O)c1cn(CC(=O)Nc2ccccc2C)c2ccccc12,test_scaffolds
CCc1cccc2c(C#N)cn(CC(=O)N3CCCC3)c12,test_scaffolds
CC(=O)c1cn(Cc2ccc(C#N)cc2)c2ccccc12,test_scaffolds
COc1ccc(NC(=O)Cn2cc(C(C)=O)c3ccccc32)cc1,test_scaffolds
COC(=O)c1cn(CC(=O)Nc2ccc(OC)cc2)c2ccccc12,test_scaffolds
CC(=O)c1cn(CC(=O)Nc2ccc(C)cc2)c2ccccc12,test_scaffolds
CC(=O)c1cn(CC(=O)Nc2ccccc2Cl)c2ccccc12,test_scaffolds
CCN(C(=O)Cn1cc(C(C)=O)c2ccccc21)c1ccccc1,test_scaffolds
COC(=O)c1cn(CC(=O)Nc2cccc(OC)c2)c2ccccc12,test_scaffolds
COc1ccc2oc(=O)c(C(=O)N3CCc4ccccc43)cc2c1,test_scaffolds
O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cccnc1,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccccc3)cnn2c1N,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1N,test_scaffolds
C=CCn1c(N2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
C=C(C)Cn1c(N2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
C=CCn1c(N2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
C=C(C)Cn1c(N2CC(C)CC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CCNc1nc(N)c(C(=O)c2ccc(C)cc2)s1,test_scaffolds
Nc1ccc2oc(-c3cccc(-c4nc5cc(N)ccc5o4)n3)nc2c1,test_scaffolds
CC(C)Oc1cccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)cc1,test_scaffolds
CC(C)Oc1ccc(N2CC(C(=O)Nc3ccccc3)CC2=O)cc1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)cc1,test_scaffolds
CCOc1ccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)cc1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3cccc(C)c3C)C2)cc1,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccc(OC)cc3)c(C)nn2c1N,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OC(C)=O)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1,test_scaffolds
CCc1nnc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)s1,test_scaffolds
CCOc1ccc2nc(NC(=O)C3CCCO3)sc2c1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)s1,test_scaffolds
NC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21,test_scaffolds
Cc1ccc(Nc2nc(-c3ccncc3)cs2)nc1,test_scaffolds
Cc1ccc(F)cc1NC(=O)CSc1nnc(-c2ccco2)n1C,test_scaffolds
O=C1CN(S(=O)(=O)c2ccccc2)c2ccccc2N1,test_scaffolds
O=C1CN(S(=O)(=O)c2ccc(F)cc2)c2ccccc2N1,test_scaffolds
O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,test_scaffolds
Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,test_scaffolds
COc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,test_scaffolds
Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccccc3O)ccc21,test_scaffolds
COc1ccccc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,test_scaffolds
Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21,test_scaffolds
O=C(Nc1cccc(O)c1)c1cc(-c2ccccc2)on1,test_scaffolds
COc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1OC,test_scaffolds
Cc1ccc(-c2cc(C(=O)Nc3cccc(O)c3)no2)cc1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)s1,test_scaffolds
CC(C)C(=O)Nc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
COCc1nnc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)s1,test_scaffolds
CCSc1ccccc1C(=O)Nc1nnc(CC)s1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)Nc1ncccn1,test_scaffolds
CCCC(C)c1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
CCCC(C)c1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1,test_scaffolds
CC(=O)Oc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
COc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(SC)cc2OC)s1,test_scaffolds
CCCc1nnc(NC(=O)C(C)Oc2ccccc2)s1,test_scaffolds
CCCc1nnc(NC(=O)C(CC)Oc2ccccc2)s1,test_scaffolds
O=C(Nc1cccc(F)c1)N1CCN(c2ncccn2)CC1,test_scaffolds
O=C(Nc1ccc(F)cc1F)N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ncccn2)CC1,test_scaffolds
O=C(Nc1cccc(Cl)c1)N1CCN(c2ncccn2)CC1,test_scaffolds
CC(=O)c1cn(CC(=O)NCc2cccnc2)c2ccccc12,test_scaffolds
COc1cccc(C2Nc3ccccc3-c3cc(C)nn32)c1OC,test_scaffolds
COc1ccc(C2Nc3ccccc3-c3cc(C)nn32)cc1OC,test_scaffolds
CCOc1cc(C2Nc3ccccc3-c3cc(C)nn32)ccc1O,test_scaffolds
Cc1cc2n(n1)C(c1cccnc1)Nc1ccccc1-2,test_scaffolds
COc1cc(C2Nc3ccccc3-c3cc(C)nn32)ccc1O,test_scaffolds
COc1ccc(C2Nc3ccccc3-c3cc(C)nn32)cc1O,test_scaffolds
COc1cc(C2Nc3ccccc3-c3cc(C)nn32)cc(OC)c1O,test_scaffolds
COc1ccc(C2Nc3ccc(C)cc3-c3cc(C)nn32)cc1O,test_scaffolds
Cc1cc2n(n1)C(c1cccnc1)Nc1c(C)cccc1-2,test_scaffolds
COc1cc(C2Nc3c(C)cccc3-c3cc(C)nn32)ccc1O,test_scaffolds
Cc1cc2n(n1)C(c1cccc(O)c1)Nc1c(C)cccc1-2,test_scaffolds
Cc1cc2n(n1)C(c1ccc(O)cc1)Nc1c(C)cccc1-2,test_scaffolds
COc1ccc(C2Nc3c(C)cccc3-c3cc(C)nn32)cc1O,test_scaffolds
CC(=O)Nc1ccc(C2Nc3c(C)cccc3-c3cc(C)nn32)cc1,test_scaffolds
COc1cc(O)ccc1C1Nc2c(C)cccc2-c2cc(C)nn21,test_scaffolds
CCc1nnc(NC(=O)c2ccc(COc3ccccc3)o2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(COc3ccc(C)cc3)o2)s1,test_scaffolds
Cc1ccc(Nc2nc(C(=O)NCC3CCCO3)cs2)cc1,test_scaffolds
CC(=O)Nc1nc(NC(C)=O)nc(-c2ccccc2)n1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3ccc(Cl)cc3)c2n1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3ccc(Cl)c(Cl)c3)c2n1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3cccc(Cl)c3)c2n1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3cc(Cl)ccc3Cl)c2n1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3ccc(Cl)cc3Cl)c2n1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3cccc(Cl)c3Cl)c2n1,test_scaffolds
CCc1ccccc1NC(=O)c1cnn2c(C)cc(C)nc12,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3cc(Cl)ccc3O)c2n1,test_scaffolds
Cc1ccc(O)c(NC(=O)c2cnn3c(C)cc(C)nc23)c1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3cccc(Cl)c3C)c2n1,test_scaffolds
CCc1ccc(NC(=O)c2cnn3c(C)cc(C)nc23)cc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1cnn2c(C)cc(C)nc12,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3ccccc3C(F)(F)F)c2n1,test_scaffolds
COc1ccc(NC(=O)c2cnn3c(C)cc(C)nc23)c(OC)c1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3cccc(O)c3)c2n1,test_scaffolds
COc1ccc(NC(=O)c2cnn3c(C)cc(C)nc23)cc1OC,test_scaffolds
COc1cc(Cl)ccc1NC(=O)c1cnn2c(C)cc(C)nc12,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cnn3c(C)cc(C)nc23)c1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3ccc(F)cc3F)c2n1,test_scaffolds
c1ccc(OCCn2ncc3c(N4CCOCC4)ncnc32)cc1,test_scaffolds
O=C(Nc1cccnc1)c1cccc2c1C(=O)c1ccccc1-2,test_scaffolds
CCOC(=O)Nc1sc(C)nc1-c1ccccc1,test_scaffolds
CC(=O)Nn1c(-c2ccccc2)nc2ccccc2c1=O,test_scaffolds
CN1C(=O)c2ccccc2N(C)C1c1cccs1,test_scaffolds
O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1cccnc1,test_scaffolds
Cn1cccc1C(=O)c1cccc(Br)c1,test_scaffolds
O=C(NCc1ccco1)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COc1cccc(-n2nnnc2SCc2ccccc2F)c1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)C2CCCCC2)C1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCc1ccc(Cl)cc1,test_scaffolds
CC1CCCN(C(=O)COc2ccc(Cl)cc2)C1,test_scaffolds
O=C(Cn1nc(C(F)(F)F)c2c1CCC2)N1CCCC1,test_scaffolds
COc1cc(NC(C)=O)ccc1-c1cc2ccccc2oc1=O,test_scaffolds
O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1ccccc1O,test_scaffolds
O=C(CSc1nnc(-c2ccc(O)cc2)o1)Nc1ccc(F)cc1,test_scaffolds
Nc1ccc(NC(=O)C2CCCCC2)c(Br)c1,test_scaffolds
Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccccc2)n1,test_scaffolds
Cc1cccc(NC(=O)COc2cccc(-n3cnnn3)c2)c1,test_scaffolds
COc1cccc(NC(=O)COc2cccc(-n3cnnn3)c2)c1,test_scaffolds
COc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1,test_scaffolds
CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1ccccc1,test_scaffolds
CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1cccc(Cl)c1,test_scaffolds
CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccccc1F,test_scaffolds
Cc1cc(C)cc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)c1,test_scaffolds
CCc1ccccc1N(CC(=O)NCc1ccco1)S(C)(=O)=O,test_scaffolds
CS(=O)(=O)N(CC(=O)NCc1ccco1)c1cccc(Cl)c1,test_scaffolds
Cc1cccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)c1,test_scaffolds
Cc1cccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)c1,test_scaffolds
CCOC(=O)CSc1nc2cc(OCC)ccc2cc1C#N,test_scaffolds
CCOC(=O)Cn1c(-c2ccccc2)nc2ccccc2c1=O,test_scaffolds
O=C(CSc1nc(-c2ccco2)n[nH]1)N1CCCCC1,test_scaffolds
Cc1ccc(-c2nnc(CSc3nnc(C)s3)o2)cc1,test_scaffolds
Cc1nnc(SCc2nnc(-c3ccc(Cl)cc3)o2)s1,test_scaffolds
CCOc1ccc(C(=O)N(C)CC2COc3ccccc3O2)cc1,test_scaffolds
O=C(Nc1nncs1)c1ccc(Cl)cc1Cl,test_scaffolds
CC(=O)Nc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
Cc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1,test_scaffolds
CCOc1ccc(C(=O)Nc2nncs2)cc1OCC,test_scaffolds
CC1CCCCN1C(=O)CSc1nnc(-c2ccc(O)cc2)o1,test_scaffolds
CN1CC(C(N)=O)C=C2c3cccc4[nH]cc(c34)CC21,test_scaffolds
COc1c2ccoc2nc2c(OC)c3c(cc12)OCO3,test_scaffolds
CNc1ccccc1-c1cc2c(cc1CO)OCO2,test_scaffolds
Cc1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)s1,test_scaffolds
CC(C)OC(=O)CSc1nnc(Cc2ccccc2)n1C,test_scaffolds
CN(C)C(=O)CSc1nnc(Cc2ccccc2)n1C,test_scaffolds
Cn1c(Cc2ccccc2)nnc1SCC(=O)NC(C)(C)C,test_scaffolds
CCn1c(Cc2ccccc2)nnc1SCC(=O)NC(C)(C)C,test_scaffolds
Cn1c(Cc2ccccc2)nnc1SCC(=O)NC1CCCC1,test_scaffolds
CCn1c(Cc2ccccc2)nnc1SCC(=O)NC1CCCC1,test_scaffolds
Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1O,test_scaffolds
CN(C)C(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,test_scaffolds
NC(=O)CSc1nnc(-c2cccs2)n1CCc1ccccc1,test_scaffolds
c1cncc(CSc2nnc(-c3cccnc3)o2)c1,test_scaffolds
NC(=O)c1sc2nc(-c3ccccc3)cc(C(F)(F)F)c2c1N,test_scaffolds
CCC(Sc1nc2ccccc2[nH]1)C(=O)Nc1cc(C)on1,test_scaffolds
CC(=O)Oc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2C#N)c2ccccc2n1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cc(C)nc3ccc(F)cc23)cc1,test_scaffolds
O=C(Cn1nnc(-c2ccccc2F)n1)Nc1nccs1,test_scaffolds
CC1CCc2c(sc(NC(=O)c3nc4ncccn4n3)c2C#N)C1,test_scaffolds
CC(Sc1nnc(-c2cccnc2)o1)C(N)=O,test_scaffolds
Cc1ccccc1NC(=O)CSc1nnc(C2CCCCC2)o1,test_scaffolds
Cc1cccc(NC(=O)CSc2nnc(C3CCCCC3)o2)c1,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(C3CCCCC3)o2)cc1,test_scaffolds
CCN(CC)C(=O)CSc1nc2cc(OC)c(OC)cc2cc1C,test_scaffolds
Cc1nc2ccccn2c1C(=O)NCc1cccnc1,test_scaffolds
Cc1ccn2cc(C(=O)Nc3nc4ccccc4s3)nc2c1,test_scaffolds
CCN(C(C)=O)c1nc(-c2ccc(C)cc2)cs1,test_scaffolds
CCC(=O)N(CC)c1nc(-c2ccc(C)cc2)cs1,test_scaffolds
CCC(=O)N(C)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CCN(C(C)=O)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CCC(=O)N(CC)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCOC(=O)CSc1nc2ccccc2cc1C,test_scaffolds
CNC(=O)CSc1nc2c(C)ccc(C)c2cc1C,test_scaffolds
CNC(=O)CSc1nc2cc(C)c(C)cc2cc1C,test_scaffolds
COc1cc2cc(C)c(SCC(=O)NC(C)(C)C)nc2cc1OC,test_scaffolds
O=C(COc1ccc(F)cc1)NC1(C(F)(F)F)OCCO1,test_scaffolds
O=C(COc1ccc(F)cc1)N1CCC2(CC1)OCCO2,test_scaffolds
COCc1cc(C)nc2sc(C(C)=O)c(N)c12,test_scaffolds
CCOc1ccc(OCC)c(S(=O)(=O)n2nnc3ccccc32)c1,test_scaffolds
COc1ccccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C,test_scaffolds
COc1ccc(N2CCn3c2cc(C)c(C#N)c3=O)cc1,test_scaffolds
COC(=O)c1c(C(=O)OC)c2c3ccccc3cnn2c1N,test_scaffolds
CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)c1nncn1-c1ccccc1,test_scaffolds
Cc1c(C#N)c(N)c(C(=O)c2ccccc2)n1CC#N,test_scaffolds
CCOC(=O)c1sc(C)c2c1NC(C)N(Cc1ccccc1)C2=O,test_scaffolds
COc1ccc(-n2nnnc2-c2cn(C)c3ccccc23)cc1,test_scaffolds
C=CCN(C(C)=O)c1nc(-c2ccccc2)cs1,test_scaffolds
COc1ccc(C=c2sc3n(c2=O)CCCN=3)cc1OC,test_scaffolds
CC(=O)Nc1ccc2nn(-c3cccc4ccccc34)nc2c1,test_scaffolds
O=C(c1ccccn1)c1conc1C(=O)c1cccs1,test_scaffolds
O=C(c1cccc2c1-c1ccccc1C2)N1CCCC1,test_scaffolds
COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(COc1cccc2cccnc12)c1ccc(F)cc1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1,test_scaffolds
CC(=O)OC(C(=O)Nn1nnnc1N)c1ccccc1,test_scaffolds
Cn1ncc(Br)c1C(=O)N1CCCCCC1,test_scaffolds
Cn1ncc(Br)c1C(=O)N1CCOCC1,test_scaffolds
CC(C)(CN1CCCCCC1=O)C(O)C(=O)NC1CCCCC1,test_scaffolds
COc1ccc(CCNC(=O)c2cc3ccccc3c(=O)o2)cc1,test_scaffolds
C=CCn1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
CC1CN(C(=O)c2c(Br)cnn2C)CC(C)O1,test_scaffolds
Cc1cc2n(c(=O)c1C#N)CCN2c1cccc(Cl)c1,test_scaffolds
Cc1cc2n(c(=O)c1C#N)CCN2c1cccc(C(F)(F)F)c1,test_scaffolds
Cc1cc2n(c(=O)c1C#N)CCN2c1ccc(F)cc1,test_scaffolds
Cn1ncc(Br)c1C(=O)Nc1cccc2ccccc12,test_scaffolds
CCOC(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
O=C(C1CCCO1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,test_scaffolds
Cn1cc(Cl)c(C(=O)OCC(=O)Nc2ccccc2Cl)n1,test_scaffolds
Cn1cc(Cl)c(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)n1,test_scaffolds
Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2cc(C)on2)n1,test_scaffolds
CCn1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c(C)n1,test_scaffolds
Cc1nn(C)c(C(=O)NC2CCCc3ccccc32)c1Cl,test_scaffolds
Cc1nn(C)cc1CNC(=O)Cc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2ccn(Cc3ccccc3Cl)n2)o1,test_scaffolds
Cc1c(Br)c(C(=O)N2c3ccccc3CC2C)nn1C,test_scaffolds
CCn1ncc(Cl)c1C(=O)Nc1nc(C)c(C)s1,test_scaffolds
NC(=O)c1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
CCn1c(C(=O)OC)c(N)c2c1-c1ccccc1-n1nnnc1-2,test_scaffolds
COc1cccc(OC)c1C(=O)Oc1ccccc1O,test_scaffolds
Cc1ccc(NC(=O)c2cnn3c2NC(C2CC2)CC3C(F)F)cc1,test_scaffolds
O=C(COc1ccc(Br)cc1)Nn1cnnc1,test_scaffolds
O=C(Nc1nnc(COc2ccccc2)s1)c1ccccc1,test_scaffolds
CCSc1ccccc1C(=O)Nc1nnc(CC(C)C)s1,test_scaffolds
COc1ccc(C(=O)n2ncnc2N)cc1COc1cccc(C)c1,test_scaffolds
O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1cccnc1,test_scaffolds
COCc1nnc(NC(=O)c2cc(F)c(F)cc2Cl)s1,test_scaffolds
CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
Cc1ccc(C#N)c(SCC(=O)Nc2nccs2)n1,test_scaffolds
N#Cc1cn(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3ccc(C)c(C)c3)CC2=O)cc1,test_scaffolds
CSc1nnc2n1CCCN2C(=O)c1ccc(Cl)cc1,test_scaffolds
O=C(Nc1ccccc1-n1cccc1)c1cccnc1,test_scaffolds
COC(=O)c1c(N)c2c(nc(SC)n3nnnc23)n1C,test_scaffolds
CC(=O)c1cc2c(cc1NC(=O)CN1CCc3ccccc31)OCO2,test_scaffolds
COc1ccc2c(c1)nc(COc1ccccc1)n2C,test_scaffolds
Cc1ccc(NC(=O)C2=C3c4ccccc4S(=O)(=O)N3CC2)cc1,test_scaffolds
O=C(Nc1ccccc1)C1=C2c3ccccc3S(=O)(=O)N2CC1,test_scaffolds
NC(=O)CSc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1ccc(-c2csc(SCC(N)=O)n2)cc1,test_scaffolds
NC(=O)CSc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CN(C)C(=O)CSc1nc(-c2ccccc2)cs1,test_scaffolds
c1cncc(C(c2cc3ccccc3[nH]2)C2OCCO2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)C(c1ccccc1)N1CCC1=O,test_scaffolds
CCc1cccc(C)c1NC(=O)C(c1ccc(O)cc1)N1CCC1=O,test_scaffolds
CC1CCC(C(=O)NCc2ccccc2)(N2CCC2=O)CC1,test_scaffolds
CCc1nnc(NC(=O)COc2cc(C)ccc2C)s1,test_scaffolds
O=c1c2c(nc3n1CCC3)sc1c(Br)c(O)ccc12,test_scaffolds
CSc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
O=C(Nc1cccc(O)c1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
O=C1NCCCCC1NS(=O)(=O)c1cccc2ccccc12,test_scaffolds
Cc1nn(-c2ccccc2)nc1CNC(=O)COc1ccccc1,test_scaffolds
Cc1noc(C)c1NC(=O)NCc1ccc(Cl)cc1Cl,test_scaffolds
COc1ccccc1C1OC(=O)CC1C(=O)Nc1cc(C)on1,test_scaffolds
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1O,test_scaffolds
CSc1nnc(NC(=O)c2ccc(Cl)cc2)s1,test_scaffolds
O=C(c1ccco1)N1CCN(C(=O)c2ccccc2Cl)CC1,test_scaffolds
COc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c(OC)c1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1C,test_scaffolds
CCCC(C)c1nnc(NC(=O)c2ccc(OC(C)=O)cc2)s1,test_scaffolds
Cc1ccnc(NC(=O)Cc2ccc(Cl)cc2)n1,test_scaffolds
Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccccc3)ccc21,test_scaffolds
CN(C)C(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1,test_scaffolds
CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
Cn1nnc(NC(=O)CSc2nnnn2-c2ccc(F)cc2)n1,test_scaffolds
Cc1cc(C(=O)Nc2sc(C)c(C)c2C#N)cs1,test_scaffolds
O=C(NCc1ccccn1)c1sc2cccc(F)c2c1Cl,test_scaffolds
COC(=O)c1sccc1NC(=O)c1cc(C)on1,test_scaffolds
CCCc1cc(C(=O)Nc2sc(C)c(CC)c2C(N)=O)cs1,test_scaffolds
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c(C)noc1C,test_scaffolds
Cc1ccc(Cl)c(OCC(=O)NCc2cccs2)c1,test_scaffolds
COc1cc(OC)c(NC(=O)c2c(C)noc2C)cc1Cl,test_scaffolds
Cc1occc1C(=O)Nc1cccc(Cn2cccn2)c1,test_scaffolds
O=C(Nc1ccon1)c1cc2ccccc2oc1=O,test_scaffolds
CNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,test_scaffolds
O=C(NCc1cccnc1)c1cc2cc(Cl)ccc2oc1=O,test_scaffolds
CCOc1cccc2cc(C(=O)Nc3cc(C)on3)c(=O)oc12,test_scaffolds
CCOc1cccc2cc(C(=O)NCc3cccnc3)c(=O)oc12,test_scaffolds
COC(=O)c1c(NC(=O)c2csc(C)c2)sc(C)c1C,test_scaffolds
O=C(Cc1cccs1)N1CCC2(CC1)OCCO2,test_scaffolds
CC(C)(C)c1cc(NC(=O)c2cccs2)no1,test_scaffolds
Cc1occc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COc1ccc(NC(=O)c2c(C)noc2C)cc1OC,test_scaffolds
CCSc1nnc(NC(=O)c2c(F)cccc2F)s1,test_scaffolds
COc1ccc(CCC(=O)N2CCC3(CC2)OCCO3)cc1,test_scaffolds
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ncccn1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1cc2c(s1)CCCC2,test_scaffolds
COC(=O)c1sccc1NC(=O)c1oc2ccccc2c1C,test_scaffolds
Cc1sc(NC(=O)C2CCCO2)c(C(N)=O)c1-c1ccccc1,test_scaffolds
O=C(Nc1cnccn1)C(Sc1ccccc1)c1ccccc1,test_scaffolds
CCc1sc(C(=O)NCc2cc(C)n(C)n2)cc1Br,test_scaffolds
COC(=O)Nc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COc1ccc2c(Cl)c(C(=O)NCc3ccccn3)sc2c1,test_scaffolds
O=C(COc1ccccc1Br)NCc1cccs1,test_scaffolds
NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1ccco1,test_scaffolds
Cc1occc1C(=O)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
CCc1sc(C(=O)Nc2ccon2)cc1Br,test_scaffolds
COC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COc1ccccc1CCNC(=O)c1cnccn1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cccc(Br)c1,test_scaffolds
O=C(Nc1nnc(-c2ccncc2)s1)c1cccs1,test_scaffolds
Cc1occc1C(=O)N1CCC2(CC1)OCCO2,test_scaffolds
Cc1occc1C(=O)NC(C)c1ccc2c(c1)OCO2,test_scaffolds
Cc1scc(C(=O)Nn2cnnc2)c1-c1ccccc1,test_scaffolds
Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)cs1,test_scaffolds
CCc1c(C)sc(NC(=O)c2ccco2)c1C(=O)N1CCCCC1,test_scaffolds
O=C(Cc1ccccc1F)N1CCN(c2ccccc2)CC1,test_scaffolds
COC(=O)c1sc(NC(=O)c2csc(C)c2)c(C#N)c1C,test_scaffolds
Cc1noc(C)c1C(=O)Nc1c(F)cc(F)cc1Br,test_scaffolds
COc1ccc(C(C)(C)C)cc1NC(=O)c1c(C)noc1C,test_scaffolds
CCC(=O)Nc1sc(C)c(CC)c1C(=O)NC1CC1,test_scaffolds
CC(=O)Nc1nc(-c2cc(C)ccc2C)c(C)s1,test_scaffolds
O=C(NCCc1ccc(Cl)cc1)c1cnccn1,test_scaffolds
O=C(c1cc2c(s1)CCCC2)N1CCC2(CC1)OCCO2,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)c2csc3ccccc23)CC1,test_scaffolds
CSc1ccccc1NC(=O)c1c(C)noc1C,test_scaffolds
COc1ccc(-c2nnc(NC(=O)c3csc(C)c3)s2)cc1,test_scaffolds
CC(=O)c1ccc(N2CCN(C(=O)C3CCCO3)CC2)cc1,test_scaffolds
COC(=O)c1c(-c2ccncc2)csc1NC(=O)c1ccoc1C,test_scaffolds
COC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,test_scaffolds
O=C(C1CCCO1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(Cl)cc1C(F)(F)F,test_scaffolds
CCOc1cccc2cc(C(=O)N3CCc4ccccc43)c(=O)oc12,test_scaffolds
Cc1ccc(C(=O)Nc2nc3c(C)cccc3s2)o1,test_scaffolds
Cc1c(C(=O)Nc2cnccn2)oc2ccccc12,test_scaffolds
CCOc1ccc2ccccc2c1C(=O)N1CCOCC1,test_scaffolds
CCc1sc(C(=O)Nc2cccnc2)cc1Br,test_scaffolds
COc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1Cl,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)Nc1ccccc1,test_scaffolds
CC(C)OC(=O)c1ccc(Cn2nnc3ccccc3c2=O)cc1,test_scaffolds
COc1ccc(CC(=O)NC2CCCC2)cc1OC,test_scaffolds
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnn2cccnc12,test_scaffolds
N#Cc1ccccc1S(=O)(=O)N1CCc2ccccc21,test_scaffolds
O=c1c2ccccc2nnn1Cc1ccc(F)cc1,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)c1)c1cnn2cccnc12,test_scaffolds
N#Cc1ccc(NC(=O)c2cnn3cccnc23)cc1,test_scaffolds
O=C(CSc1nnnn1-c1cccc(O)c1)NC1CC1,test_scaffolds
O=C(c1ccccc1Oc1nnnn1-c1ccccc1)N1CCCC1,test_scaffolds
COc1cc(NC(=O)c2cnn3cccnc23)c(OC)cc1Cl,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,test_scaffolds
O=C(Nc1cccc(O)c1)c1cnn2cccnc12,test_scaffolds
COc1ccc(S(=O)(=O)NCc2ccco2)c2ccccc12,test_scaffolds
CSc1ccccc1NC(=O)c1cnn2cccnc12,test_scaffolds
O=C(Nc1cc(Br)ccc1O)c1cnn2cccnc12,test_scaffolds
O=c1c2ccccc2nnn1Cc1ccc(Br)cc1,test_scaffolds
O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NC1CC1,test_scaffolds
CCC(=O)c1cn(CC(=O)NCc2cccnc2)c2ccccc12,test_scaffolds
CCc1ccccc1NC(=O)c1cnn2cccnc12,test_scaffolds
CCc1ccc(C(=O)NC(C(=O)NCC2CCCO2)C(C)C)cc1,test_scaffolds
CC(C(=O)Nc1cccc(F)c1)C1Sc2ccccc2NC1=O,test_scaffolds
O=c1c2ccccc2nnn1Cc1ccccc1Cl,test_scaffolds
O=c1oc2cc(O)ccc2cc1-c1ccc(F)cc1,test_scaffolds
NC(=O)COc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1,test_scaffolds
NC(=O)COc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1,test_scaffolds
Nc1nonc1C(=O)NC(c1ccccc1)c1ccccc1,test_scaffolds
CN(C)c1nc(N)nc(CSc2ccccn2)n1,test_scaffolds
Cc1cc(OCC(=O)Nn2cnnc2)c(C)cc1Br,test_scaffolds
Cc1nnc(NC(=O)c2ccccc2CCc2ccccc2)s1,test_scaffolds
Cc1ccc(C(=O)CC2(O)C(=O)N(CC(N)=O)c3ccccc32)s1,test_scaffolds
O=C(c1cnn2cccnc12)N1CCN(c2cccc(Cl)c2)CC1,test_scaffolds
Cn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(Cl)cc3)nc21,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cnn3cccnc23)cc1,test_scaffolds
CCN(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(OC)cc1,test_scaffolds
CCOC(=O)C1=C(C)NC(=O)NC1c1cc(C)sc1C,test_scaffolds
O=C(Nc1ccccc1C(F)(F)F)c1cnn2cccnc12,test_scaffolds
O=c1[nH]c(=O)n(C2CCCO2)cc1Br,test_scaffolds
O=C(c1nn2cccnc2c1Cl)N1CCN(c2ccccc2)CC1,test_scaffolds
Cn1c(=O)[nH]c(=O)c2[nH]c(-c3cccc(O)c3)nc21,test_scaffolds
Nc1cc(=O)nc(SCc2ccccc2)n1Cc1ccco1,test_scaffolds
CCOc1c(S(=O)(=O)N2CCCC2)ccc(Cl)c1Cl,test_scaffolds
COc1ccc(C)cc1NC(=O)CSc1nc(SC)ns1,test_scaffolds
COc1cc(C)c(Br)cc1S(=O)(=O)N1CCCC1,test_scaffolds
COc1ccc2c(c1)CCC1=C2CCC2(C)C(=O)CC=C12,test_scaffolds
Cc1cccc(C)c1NC(=O)CCn1cnc2ccccc2c1=O,test_scaffolds
Cc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1Cl,test_scaffolds
Cc1ccc(C)c(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)c1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)cc1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccccc2Cl)CC1=O,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccc(F)cc2)CC1=O,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ccccc3Cl)CC2=O)c1,test_scaffolds
Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nn3cnnc3)c2c1,test_scaffolds
COc1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1,test_scaffolds
O=C(CSc1nnc(-c2ccccc2)o1)Nc1cccc(F)c1,test_scaffolds
O=C(Nc1ccccc1C(=O)NC1CCCC1)c1ccccc1,test_scaffolds
CN(C)S(=O)(=O)c1cccc(C(=O)N2CCCc3ccccc32)c1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(C(=O)Oc2ccccc2)cc1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)s1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1ccc(NC(=O)c2ccccc2)cc1,test_scaffolds
O=C1NCCN1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
O=C(CSc1nc(-c2ccccc2)cs1)NCc1ccco1,test_scaffolds
COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1C,test_scaffolds
Cc1csc(NC(=O)CSc2nnc(-c3ccncc3)o2)n1,test_scaffolds
Cc1noc(N)c1C(=O)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)c1,test_scaffolds
O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CCCO1,test_scaffolds
COc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C(C)C,test_scaffolds
O=C(COc1cccc(C(F)(F)F)c1)NCc1cccs1,test_scaffolds
O=c1c2ccccc2nnn1Cc1c(F)cccc1Cl,test_scaffolds
COc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O,test_scaffolds
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1F,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1,test_scaffolds
COC(=O)c1cccc(Cn2nnc3ccccc3c2=O)c1,test_scaffolds
CCC(C)OC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,test_scaffolds
Brc1cccc(-c2cnc3n2CCC3)c1,test_scaffolds
Cc1ccc(-c2cn(-c3nc(C)cc(N)n3)c(C(F)(F)F)n2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3Cl)C2)cc1,test_scaffolds
CC1COC(NC(=O)c2ccccc2)C(NC(=O)c2ccccc2)O1,test_scaffolds
NC(=O)CSc1nnc2scc(-c3ccccc3)n12,test_scaffolds
CCOC(=O)c1c(C(=O)OCC)c2c3ccccc3cnn2c1C,test_scaffolds
O=C(CSc1ncn[nH]1)c1ccc(Br)cc1,test_scaffolds
O=C(CSc1nnc(COc2ccccc2)o1)Nc1nccs1,test_scaffolds
O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1,test_scaffolds
Cc1nc(-c2ccccc2)nc2sc(C(N)=O)c(N)c12,test_scaffolds
COc1cccc(NC(=O)C2CC(=O)N(c3ccccc3Cl)C2)c1,test_scaffolds
COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2)o1,test_scaffolds
CC(C)C(=O)Nc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1,test_scaffolds
CC12OC(=O)C3(CCCC3)C1(c1ccccc1)OC(=O)C21CCCC1,test_scaffolds
CC(=O)c1ccc(NC(=O)Nc2cnn(C)c2C(N)=O)cc1,test_scaffolds
c1ccc(OCCn2c(Nn3cnnc3)nc3ccccc32)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCc1ccccc1Cl,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)NCc1ccc(Cl)cc1,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1ccccc1F,test_scaffolds
CC(=O)c1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1,test_scaffolds
Cc1ccc(C)c(NC(=O)CCn2cnc3ccccc3c2=O)c1,test_scaffolds
COc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1,test_scaffolds
CN(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccccc1,test_scaffolds
O=C(Nc1ccccc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,test_scaffolds
COc1ccc(CC(=O)NCc2ccccc2Cl)cc1,test_scaffolds
CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2,test_scaffolds
Cc1ccc(-c2cc(C(=O)Nc3nccs3)c3ccccc3n2)o1,test_scaffolds
CC(=O)c1ccc(NS(=O)(=O)CCc2ccccc2)cc1,test_scaffolds
CC(=O)c1c(C)nc(C)c(C(C)=O)c1-c1ccccc1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)cc1,test_scaffolds
Cc1nnc(NC(=O)c2cc(Cl)cc(Cl)c2)s1,test_scaffolds
CCOc1cccc(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
O=C(Nc1nncs1)c1c(Cl)cccc1Cl,test_scaffolds
Cc1ccc(S(=O)(=O)NC(=O)NC(C)c2ccccc2)cc1,test_scaffolds
COc1ccccc1NC(=O)CSc1nnc(C2CCCCC2)o1,test_scaffolds
CCc1nnc(NC(=O)CCC(=O)N2CCC(O)CC2)s1,test_scaffolds
CCc1nnc(NC(=O)CCC(=O)N2CCCC(O)C2)s1,test_scaffolds
c1ccc(-c2nc(N3CCOCC3)cc(-n3cccn3)n2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2N(C)C)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1,test_scaffolds
Cc1noc(COc2ccccc2OCc2nc(C)no2)n1,test_scaffolds
CCc1noc(N)c1C(=O)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(OC)c2)s1,test_scaffolds
CC(=O)Oc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
COc1ccc(CNC(=O)CSc2nc3ccc(C)cc3[nH]2)cc1,test_scaffolds
CC1Cc2ccccc2N1C(=O)CSc1nnnn1C1CCCC1,test_scaffolds
CC(C)N(C(=O)CSc1nnnn1C1CCCC1)C(C)C,test_scaffolds
O=C(CSc1nnnn1C1CCCC1)NCc1cccs1,test_scaffolds
Cc1noc(N)c1C(=O)Nc1ccc(Cl)cc1,test_scaffolds
O=C(Nc1ccc2nc(-c3cccs3)[nH]c2c1)c1ccco1,test_scaffolds
CCCn1nc(NC(=O)c2cccnc2)c2cc3cc(C)ccc3nc21,test_scaffolds
O=C(Nc1ccc(F)cc1)Nc1nnc(C2CCCC2)s1,test_scaffolds
Cc1nnc(NC(=O)CCC(=O)N2CCC(C)CC2)s1,test_scaffolds
CCCc1nnc(NC(=O)CCC(=O)N2CCC(C)CC2)s1,test_scaffolds
CCOC(=O)Cc1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
C=CCn1c(N2CC(C)CC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
c1ccc(Nc2nnc(-c3cccnc3)s2)cc1,test_scaffolds
CC(C)C(=O)N(Cc1cc2ccccc2[nH]c1=O)C1CCCCC1,test_scaffolds
CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCCCC2)s1,test_scaffolds
O=C(Nc1nnc(CCN2CCOCC2)s1)c1ccccc1,test_scaffolds
Cn1c(=O)c2nc3ccc4ccccc4c3nc2n(C)c1=O,test_scaffolds
O=C(Nc1nnc(COc2ccc(F)cc2)s1)c1ccccc1,test_scaffolds
CCOC(=O)Cc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1,test_scaffolds
CC(C)(C)c1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
CC1(C)Cc2c(c(-c3ccccc3)nc3ncnc(N)c23)CO1,test_scaffolds
CC(=O)Nc1ccc2nc(C)n(-c3ccccc3)c2c1,test_scaffolds
CC(=O)C1c2ccccc2NC1c1c[nH]c2ccccc12,test_scaffolds
Cc1[nH]c2ccccc2c1-c1cn2c(C)csc2n1,test_scaffolds
O=C(CCC(=O)N1CCCC1)Nc1nnc(C2CCCCC2)s1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2nc(C)cc3nnnn23)cc1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
O=C(Nc1nnc(-c2cccnc2)s1)C1CCCCC1,test_scaffolds
CCn1nc(NC(=O)c2cccnc2)c2cc3cccc(C)c3nc21,test_scaffolds
CCc1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)s1,test_scaffolds
O=C(COc1ccc(F)cc1)Nc1nnc(-c2ccco2)s1,test_scaffolds
Cc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)[nH]c2c1,test_scaffolds
COc1cc(C(=O)Nc2nnc(C)s2)cc(OC)c1OC,test_scaffolds
CCOC(=O)Cc1nnc(NC(=O)c2ccccc2C)s1,test_scaffolds
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CC(O)CO,test_scaffolds
CCn1c(N)c(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc21,test_scaffolds
Cc1n[nH]c(SCc2cccc3ccccc23)nc1=O,test_scaffolds
COc1ccc(OC)c(NC(=O)CSc2nc(=O)c(C)n[nH]2)c1,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ccc(C(C)C)cc2)nc1=O,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ccc(OC(C)C)cc2)nc1=O,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nc1=O,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1OC,test_scaffolds
CCc1nnc(NC(=O)c2ccc(C(C)C)cc2)s1,test_scaffolds
COCc1nnc(NC(=O)c2ccc(C(C)C)cc2)s1,test_scaffolds
CC(C)c1ccc(C(=O)Nc2nnc(C3CCCO3)s2)cc1,test_scaffolds
C=CCc1ccccc1OCC(=O)Nc1nncs1,test_scaffolds
C=CCc1ccccc1OCC(=O)Nc1nnc(SC)s1,test_scaffolds
O=C(CCc1cccc(Cl)c1)NCC1CCCO1,test_scaffolds
NC(=O)c1c(NC(=O)CCc2cccc(Cl)c2)sc2c1CCC2,test_scaffolds
Cc1cc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)ncn1,test_scaffolds
Nn1c(SCC(=O)NCc2ccccc2)nnc1-c1cccnc1,test_scaffolds
CC1=C(C(=O)OC2CCCCC2)C(c2ccncc2)n2nnnc2N1,test_scaffolds
CCCc1nnc(NC(=O)CCC(=O)N2CCCCC2)s1,test_scaffolds
CCc1nc2sc(C(=O)OC)c(N)c2cc1C,test_scaffolds
Cc1nnc2c(Oc3ccccc3)nc3ccccc3n12,test_scaffolds
CCOC(=O)Cc1nnc(NC(=O)c2ccc(OC)cc2)s1,test_scaffolds
Cc1nn2cnc3sc4c(c3c2nc1=O)CCC4,test_scaffolds
CCOc1ccc(NC(=O)Nc2nnc(C3CCCC3)s2)cc1,test_scaffolds
CCOC(=O)c1cnc2nc(-c3ccncc3)nn2c1N,test_scaffolds
COc1ccc(-c2cc3ccc(OC(C)=O)cc3oc2=O)cc1,test_scaffolds
COc1ccc(-c2cc3ccc(OCC(N)=O)cc3oc2=O)cc1,test_scaffolds
COc1ccc(-c2cc3ccc(OC(C)=O)cc3oc2=O)cc1OC,test_scaffolds
Cc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O,test_scaffolds
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1CO,test_scaffolds
CC1(C)OC2C(CO)OC(n3cnc4c(=O)[nH]cnc43)C2O1,test_scaffolds
Cc1ccc2c(c1)C(O)(CC(=O)c1ccc(C)s1)C(=O)N2,test_scaffolds
Cc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccccc32)s1,test_scaffolds
CCN1C(=O)C(O)(CC(=O)c2ccc(C)s2)c2ccccc21,test_scaffolds
O=C(CSc1nc2cc(Cl)ccc2s1)N1CCOCC1,test_scaffolds
COC(=O)CSc1nnc(-c2cnccn2)n1C,test_scaffolds
CN(C)C(=O)CSc1nnc(-c2cnccn2)n1C,test_scaffolds
CCc1c(C)nc2ncnn2c1Nc1ccccc1,test_scaffolds
CCCc1cc(Nc2ccccc2)n2ncnc2n1,test_scaffolds
Cc1ccc(Nc2c(C)c(C)nc3ncnn23)cc1,test_scaffolds
Cc1ccccc1Nc1c(C)c(C)nc2ncnn12,test_scaffolds
Cc1cccc(Nc2c(C)c(C)nc3ncnn23)c1,test_scaffolds
COc1ccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,test_scaffolds
Cc1cccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1,test_scaffolds
O=C(c1cccc(Cl)c1)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
CCc1c(C)nc2ncnn2c1Nc1cccc(OC)c1,test_scaffolds
CCOc1ccc(Nc2c(C)c(C)nc3ncnn23)cc1,test_scaffolds
COc1ccc(Nc2c(C)c(C)nc3ncnn23)c(OC)c1,test_scaffolds
COc1ccc(OC)c(Nc2c(C)c(C)nc3ncnn23)c1,test_scaffolds
CCc1c(C)nc2ncnn2c1Nc1cc(OC)ccc1OC,test_scaffolds
COc1cc(Nc2c(C)c(C)nc3ncnn23)cc(OC)c1,test_scaffolds
CCc1c(C)nc2ncnn2c1Nc1ccc(C(C)=O)cc1,test_scaffolds
CCCc1cc(Nc2ccc(C(C)=O)cc2)n2ncnc2n1,test_scaffolds
COC(=O)c1ccc(Nc2c(C)c(C)nc3ncnn23)cc1,test_scaffolds
CC(=O)Nc1ccc(Nc2cc(C(F)(F)F)nc3ncnn23)cc1,test_scaffolds
Cc1nc2ncnn2c(Nc2cccc(F)c2)c1C,test_scaffolds
CCc1c(C)nc2ncnn2c1Nc1cccc(F)c1,test_scaffolds
Cc1nc2ncnn2c(Nc2ccccc2F)c1C,test_scaffolds
COc1ccccc1Nc1c(C)c(C)nc2ncnn12,test_scaffolds
CCc1c(C)nc2ncnn2c1Nc1ccccc1OC,test_scaffolds
Cc1nc2ncnn2c(Nc2cccc(Cl)c2)c1C,test_scaffolds
Cc1cc(Nc2ccccc2C#N)n2ncnc2n1,test_scaffolds
CCOc1ccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,test_scaffolds
O=C(CCCc1nc2ccccc2c(=O)[nH]1)NC1CCCC1,test_scaffolds
CCc1nnc(NC(=O)Cn2nnc3ccccc3c2=O)s1,test_scaffolds
Cc1nnc(NC(=O)Cn2nnc3ccccc3c2=O)s1,test_scaffolds
CC(C)C(OC(=O)c1cnccn1)C(=O)NC1CCCC1,test_scaffolds
CC(C)N(C(=O)CSc1nnc(-c2cccnc2)o1)C(C)C,test_scaffolds
COc1ccc2nc(SCC(=O)NC(C)C)c(C#N)cc2c1,test_scaffolds
CC(C)NC(=O)CSc1nc2ccccc2cc1C#N,test_scaffolds
COc1ccc2nc(SCC(=O)N(C)C)c(C#N)cc2c1,test_scaffolds
CN(C)C(=O)CSc1nc2ccccc2cc1C#N,test_scaffolds
NC(=O)CSc1nnc2n(C3CCCC3)c(=O)c3ccccc3n12,test_scaffolds
O=C(Cn1nnc2sc3c(c2c1=O)CCCC3)N1CCCCCC1,test_scaffolds
O=C(CSc1ccc(-c2ccc(F)cc2)nn1)Nc1nccs1,test_scaffolds
O=C(CSc1ccc(-c2ccccc2)nn1)Nc1nccs1,test_scaffolds
CCC(C)(C)NC(=O)Cn1c(-c2ccc(C)cc2)noc1=O,test_scaffolds
CCc1ccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,test_scaffolds
O=C(c1ccc(F)cc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,test_scaffolds
O=C(NCc1ccccc1F)c1nccc2ccccc12,test_scaffolds
COc1cc(CNC(=O)c2nccc3ccccc23)cc(OC)c1,test_scaffolds
NC(=O)Cn1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)n1,test_scaffolds
NC(=O)Cn1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)n1,test_scaffolds
Cc1nc(SCC(=O)Nc2cc(C)on2)c2c(C)c(C)sc2n1,test_scaffolds
CCCc1nc(SCC(=O)N2CCCC2)c2ccccc2n1,test_scaffolds
CC(C)c1nc(SCC(=O)N2CCCC2)c2ccccc2n1,test_scaffolds
CC(=O)OC(C(=O)NCc1ccc(F)cc1)c1ccccn1,test_scaffolds
COc1ccc(CNC(=O)C(OC(C)=O)c2ccccn2)cc1,test_scaffolds
COc1cccc(NC(=O)c2ccc3c(c2)NC(=O)C(C)(C)O3)c1,test_scaffolds
O=C(CNC(=O)c1ccco1)NCc1ccccc1Cl,test_scaffolds
CN(C(=O)c1cccc(C#N)c1)c1nnc(C2CCCO2)s1,test_scaffolds
CN(C(=O)c1ccc(C#N)cc1)c1nnc(-c2ccccn2)s1,test_scaffolds
CN(C(=O)c1cccc(C#N)c1)c1nnc(-c2ccccn2)s1,test_scaffolds
Cc1cnc(-c2nnc(N(C)C(=O)c3ccncc3)s2)cn1,test_scaffolds
COc1ccc(CNc2c3c(nc4nnnn24)CCCC3)cc1OC,test_scaffolds
COc1ccc(NC(=O)c2cnc(C)cn2)cc1-n1cnnn1,test_scaffolds
Cc1cnc(C(=O)NCCc2ccc(F)cc2)cn1,test_scaffolds
O=C(Nc1ccccc1-n1ccnc1)c1cc2ccccc2oc1=O,test_scaffolds
O=C(Nc1ccc(NC(=O)c2cccs2)nc1)c1ccco1,test_scaffolds
COc1cccc(NC(=O)Nc2cccn(Cc3ccccc3)c2=O)c1,test_scaffolds
N#Cc1ccc(NC(=O)Nc2cccn(Cc3ccccc3)c2=O)cc1,test_scaffolds
N#Cc1cccc(NC(=O)Nc2cccn(Cc3ccccc3)c2=O)c1,test_scaffolds
O=C(Nc1cccn(Cc2ccc(F)cc2)c1=O)NC1CCCCC1,test_scaffolds
COC(=O)CSc1nc2c(C)cc(C)cc2cc1C#N,test_scaffolds
COC(=O)CSc1nc2cc(C)c(C)cc2cc1C#N,test_scaffolds
COc1ccc2cc(C#N)c(SCC(=O)NC(C)(C)C)nc2c1,test_scaffolds
CCOc1ccc2nc(SCC(=O)NC(C)(C)C)c(C#N)cc2c1,test_scaffolds
CCOc1ccc2nc(SCC(=O)NC(C)CC)c(C#N)cc2c1,test_scaffolds
CCOc1ccc2cc(C#N)c(SCC(=O)NC(C)CC)nc2c1,test_scaffolds
COC(=O)CSc1nc2cc(OC)c(OC)cc2cc1C#N,test_scaffolds
CCOC(=O)CSc1nc2cc(OC)c(OC)cc2cc1C#N,test_scaffolds
COc1cc2cc(C#N)c(SCC(=O)OC(C)C)nc2cc1OC,test_scaffolds
CC(C)NC(=O)CSc1nnc(Cc2ccccc2)n1C,test_scaffolds
Cc1nnc(SCC(=O)NCCc2ccccc2)n1C,test_scaffolds
c1cncc(CSc2nnc(C3CCCCC3)o2)c1,test_scaffolds
O=C(Nc1nnc(COc2ccccc2)s1)c1cccnc1,test_scaffolds
CCCN(C(=O)c1cccs1)c1nnc(-c2ccncc2)s1,test_scaffolds
CCCN(C(=O)c1cccs1)c1nnc(-c2cccnc2)s1,test_scaffolds
Cn1nnnc1SCC(=O)OC1CCCCC1,test_scaffolds
Cc1nc(NC(=O)CSc2nnnn2C)sc1C,test_scaffolds
CCCn1nnnc1SCC(=O)N1CCOCC1,test_scaffolds
CCCn1nnnc1SCC(=O)Nc1nc(C(C)(C)C)cs1,test_scaffolds
CC(C)n1nnnc1SCC(=O)N1CCOCC1,test_scaffolds
CC(C)n1nnnc1SCC(=O)NCc1ccco1,test_scaffolds
CCC(=O)Nc1cc(C)c(NC(=O)c2cccs2)cn1,test_scaffolds
CCCC(=O)Nc1ccc(NC(=O)c2cccs2)cn1,test_scaffolds
CCCC(=O)Nc1cc(C)c(NC(=O)c2cccs2)cn1,test_scaffolds
CC(C)C(=O)Nc1ccc(NC(=O)c2cccs2)cn1,test_scaffolds
O=C(Nc1ccc(NC(=O)C2CC2)nc1)C1CCCCC1,test_scaffolds
O=C(c1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
CCc1ccc2[nH]c(=O)c(CN(C(C)=O)C3CCCCC3)cc2c1,test_scaffolds
Cc1cccc2cc(C#N)c(N3CCC(O)CC3)nc12,test_scaffolds
CC1Oc2ccccc2N(CC(=O)N2CCOCC2)C1=O,test_scaffolds
Cc1ccnc(NC(=O)CN2C(=O)C(C)Oc3ccccc32)c1,test_scaffolds
Cc1ccnc(NC(=O)CN2C(=O)COc3ccc(C)cc32)c1,test_scaffolds
Cc1ccc(C)c(-n2c(SCC(N)=O)nnc2-c2ccccn2)c1,test_scaffolds
COc1cccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)c1,test_scaffolds
Cc1cccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)c1C,test_scaffolds
Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)cc1C,test_scaffolds
NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1,test_scaffolds
Cc1ccc2[nH]c(=O)c(CN(C(=O)N3CCOCC3)C3CC3)cc2c1,test_scaffolds
COc1ccc(C(=O)Nn2c(C3CCC3)nc3ccccc3c2=O)cc1,test_scaffolds
Cc1cc(C)n2c(SCC(=O)N3CCCC(C)C3)nnc2n1,test_scaffolds
O=C(CSc1nnc2ncccn12)N1CCOCC1,test_scaffolds
O=C(CSc1nnc2ncccn12)NCc1ccco1,test_scaffolds
COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(C)=O)cc2c1,test_scaffolds
Cc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)C(=O)N(C)C)cc2c1,test_scaffolds
O=C(NCc1ccccc1)c1cccc2nccnc12,test_scaffolds
CC(=O)N(CC(=O)Nc1sc(C)c(C)c1C(N)=O)C1CCCC1,test_scaffolds
Cc1cc(Nc2ccc(OC(F)(F)F)cc2)n2ncnc2n1,test_scaffolds
O=C(c1cnccn1)N1CCC(n2cnc3cc(F)ccc32)CC1,test_scaffolds
O=C(CSc1nnc(NC(=O)C2CCCCC2)s1)NC1CC1,test_scaffolds
CC(C)c1nc2ccccc2c(=O)n1CC(=O)NC1CCCC1,test_scaffolds
O=C1c2ccccc2CC1Sc1nnc(-c2ccccn2)o1,test_scaffolds
CC(Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(N)=O,test_scaffolds
CC(C)NC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NC(C)C)cc1,test_scaffolds
CC(C)C(OC(=O)c1ccco1)C(=O)NCc1ccco1,test_scaffolds
CCC(OC(=O)c1ccco1)C(=O)NCc1ccco1,test_scaffolds
CC(OC(=O)c1cccs1)C(=O)NCc1cccs1,test_scaffolds
CC(C)C(OC(=O)c1cccs1)C(=O)NCc1cccs1,test_scaffolds
O=C(CSc1nnc(NC(=O)C2CC2)s1)NC1CCCC1,test_scaffolds
O=C(Nc1nnc(SCC(=O)N2CCCC2)s1)C1CCC1,test_scaffolds
CNC(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1,test_scaffolds
CCNC(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1,test_scaffolds
CN(C)C(=O)c1cnc(-c2ccccc2)nc1-c1ccccc1,test_scaffolds
CCOC(=O)c1sc2nccc(OC)c2c1N,test_scaffolds
FC(F)(F)c1cc(Cl)c2nnc(-n3cccc3)n2c1,test_scaffolds
COc1ccc(NC(=O)c2c(C#N)noc2C)cc1,test_scaffolds
Nc1nc2nccc(-c3ccc(Oc4ccccc4)cc3)n2n1,test_scaffolds
O=C(NC=Cc1ccco1)OCc1ccc(Cl)cc1,test_scaffolds
COc1ccc(COC(=O)NC=Cc2ccco2)cc1,test_scaffolds
O=C(NC=Cc1ccco1)OCc1ccc(Br)cc1,test_scaffolds
O=C(NC=Cc1ccco1)OCc1cccc(Cl)c1,test_scaffolds
COc1ccccc1COC(=O)NC=Cc1ccco1,test_scaffolds
O=C(NC=Cc1ccco1)OCc1ccccc1Cl,test_scaffolds
Cc1ccc(CC(=O)NCCS(=O)(=O)c2ccc(C)cc2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)CCNC(=O)Cc2ccccc2)cc1,test_scaffolds
COC(=O)c1cc(C#N)c(Sc2ccc(OC)cc2)nc1C,test_scaffolds
COC(=O)c1cc(C#N)c(Sc2ccccc2)nc1C,test_scaffolds
CC(=O)c1cc(C#N)c(Sc2ccccc2)nc1C,test_scaffolds
COc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1,test_scaffolds
Cc1cc(C)n(-c2nc(C(F)(F)F)nc3ccccc23)n1,test_scaffolds
Cc1nc(-c2cc(-c3ccc(Cl)cc3)no2)cs1,test_scaffolds
CC1(C)CN(c2ccc(-c3ccnc4ncnn34)cc2)C1=O,test_scaffolds
Cc1onc(C#N)c1C(=O)Nc1cccc(Cl)c1,test_scaffolds
Cc1onc(C#N)c1C(=O)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1onc(C#N)c1C(=O)Nc1ccccc1C(F)(F)F,test_scaffolds
COC(=O)c1ccc(NC(=O)c2c(C#N)noc2C)cc1,test_scaffolds
Cc1cc(C)nc(NCCc2c[nH]c3ccccc23)n1,test_scaffolds
Cc1nc2ncnn2c(C)c1Cc1cccc(F)c1,test_scaffolds
Cc1cc(N2CCOCC2)n2cc(-c3ccccc3)nc2n1,test_scaffolds
Cc1cc(N2CC(C)OC(C)C2)n2cc(-c3ccccc3)nc2n1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(Oc3ncccn3)cc2)cc1,test_scaffolds
Cc1ccc(CN2C(=O)C3CCCN3c3ccc(C#N)cc32)cc1,test_scaffolds
COc1ccccc1CNC(=O)C1(C)Oc2cccnc2NC1=O,test_scaffolds
CC1(C(=O)NCc2ccccc2)Oc2ccccc2NC1=O,test_scaffolds
Nc1c2cnnc-2ncn1Nc1ccc(Cl)cc1,test_scaffolds
Cc1nn(CC2CC2)c(=O)n1-c1ccc(C(C)C)cc1,test_scaffolds
COc1cccc(CNC(=O)C2(C)Oc3ccccc3NC2=O)c1,test_scaffolds
NC(=O)c1nn(-c2ccccc2)c(=O)cc1Oc1ccccc1,test_scaffolds
Clc1ccc(-c2ccnc(Cn3cncn3)n2)cc1,test_scaffolds
NC(=O)c1ncc(C(F)(F)F)cc1Sc1ccc(Cl)cc1,test_scaffolds
N#Cc1ncc(C(F)(F)F)cc1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
N#Cc1ncc(C(F)(F)F)cc1Sc1ccc(N)cc1,test_scaffolds
Cc1cc2nc(C)c(-c3ccc(F)cc3)c(N)n2n1,test_scaffolds
CC(C)(C)S(=O)(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1N,test_scaffolds
Cn1cc(C(=O)Nc2cccnc2)c(C(F)(F)F)n1,test_scaffolds
N#Cc1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)C1CCCN21,test_scaffolds
N#Cc1ccc2c(c1)N(Cc1ccccc1F)C(=O)C1CCCN21,test_scaffolds
Cc1cccc(CN2C(=O)C3CCCN3c3ccc(C#N)cc32)c1,test_scaffolds
CCCN(CC1CC1)C(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
COc1cc2ncnc(NCCc3ccccc3)c2cc1OC,test_scaffolds
CC(C)(C)C(=O)Cn1ncc(N2CCOCC2)c(Cl)c1=O,test_scaffolds
CC(C)(C)C(=O)Cn1ncc(N2CCCC2)c(Br)c1=O,test_scaffolds
CC(C)(C)N1C(=O)CC(=O)CC1c1cccs1,test_scaffolds
CCOC(=O)CSc1nc2cc(Cl)ccc2o1,test_scaffolds
O=C1CC(c2ccccc2)c2c(O)cc(O)cc2O1,test_scaffolds
O=C1CC(c2ccc(Cl)cc2)c2c(O)cc(O)cc2O1,test_scaffolds
COC(=O)c1sc2nc(C)c(C(C)=O)cc2c1N,test_scaffolds
COC(=O)CSc1nccc(-c2ccc(F)cc2)c1C#N,test_scaffolds
Fc1ccc(-c2ccnc(Cn3cncn3)n2)cc1,test_scaffolds
Nc1nc2c(-c3ccccc3)nnn2c2cc(C(F)(F)F)cnc12,test_scaffolds
Cn1cccc1-c1nnn2c1nc(N)c1ncc(C(F)(F)F)cc12,test_scaffolds
CNc1cc(CSc2ccc(Cl)cc2)nc(C)n1,test_scaffolds
Cc1nc(CSc2ccc(Cl)cc2)cc(N(C)C)n1,test_scaffolds
COCc1cc(N2CCOCC2)nc(SC)n1,test_scaffolds
Cn1nc(OCC(=O)N2CCOCC2)cc1C(F)(F)F,test_scaffolds
N#Cc1nn(-c2ccccc2)c(=O)cc1Oc1ccccc1,test_scaffolds
c1ccc(Oc2ccc(-c3ccnc4ncnn34)cc2)cc1,test_scaffolds
O=C(Nc1ccnc(-c2cccnc2)n1)c1ccccc1Cl,test_scaffolds
Cc1cccc(C(=O)Nc2ccnc(-c3cccnc3)n2)c1,test_scaffolds
COc1ccc(C(=O)Nc2ccnc(-c3cccnc3)n2)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2ccnc(-c3cccnc3)n2)cc1,test_scaffolds
c1ccc2c(c1)ncn2-c1ccc(-c2ccnc(-c3ccncc3)n2)cc1,test_scaffolds
CS(=O)(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1N,test_scaffolds
CS(=O)(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1N,test_scaffolds
CC(=O)OCn1ncc(N2CCOCC2)c(Br)c1=O,test_scaffolds
N#Cc1cc(-c2ccccc2)nnc1NCc1ccccc1,test_scaffolds
Cn1ncc(C#N)c1NCc1n[nH]c(=O)c2ccccc12,test_scaffolds
N#Cc1cnc(N2CCN(c3cccc(Cl)c3)CC2)nc1,test_scaffolds
NC(=O)c1nn(-c2ccccc2)c(=O)cc1Oc1ccc(Cl)cc1,test_scaffolds
CCOC(=O)COc1c(C(=O)OC)sc2ncccc12,test_scaffolds
CCOC(=O)C(C)Oc1c(C(=O)OC)sc2ncccc12,test_scaffolds
COC(=O)c1ccc(Oc2c(C#N)c(C(F)(F)F)nn2C)cc1,test_scaffolds
CC(=O)OCc1c(C(F)(F)F)nn(C)c1Oc1ccccc1,test_scaffolds
Cc1onc(C(N)=O)c1C(=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1onc(C(N)=O)c1C(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
Cc1onc(C#N)c1C(=O)Nc1ccc(Cl)cc1,test_scaffolds
CC(=O)c1noc(C)c1C(=O)Nc1ccc(F)cc1,test_scaffolds
CCOC(=O)c1cnc2ccc(F)cc2c1Cl,test_scaffolds
CCOC(=O)c1cnc2c(F)cc(F)cc2c1Cl,test_scaffolds
CCOC(=O)c1cnc2c(F)cccc2c1Cl,test_scaffolds
Cc1ccc(-n2nnc(C(=O)c3ccncc3)c2C)cc1Cl,test_scaffolds
Cc1c(C(=O)c2ccncc2)nnn1-c1ccc(OC(F)(F)F)cc1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)NC(CO)Cc1ccccc1,test_scaffolds
CC(C)(C)S(=O)(=O)c1cnc2c(-c3ccccn3)cnn2c1N,test_scaffolds
COC(=O)c1[nH]c2c(c1C(=O)OC)CCc1ccccc1-2,test_scaffolds
Cc1nc2ncnn2c(C)c1Cc1cccc(C(F)(F)F)c1,test_scaffolds
CSc1nc2nc(C)c(Cc3cccc(F)c3)c(C)n2n1,test_scaffolds
COC(=O)CSc1nccc(-c2ccco2)n1,test_scaffolds
Cc1cc(C(F)(F)Cl)n2ncc(-c3ccccn3)c2n1,test_scaffolds
COC(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1N,test_scaffolds
COc1ccc(-c2c(C)nc3cc(C)nn3c2N)cc1,test_scaffolds
COc1cc2c(cc1OC)C1CC3=C(CCCN3)C(=O)N1CC2,test_scaffolds
Cc1cc(N2CCOCC2)n2cc(-c3ccc(F)cc3)nc2n1,test_scaffolds
COC(=O)c1nnn(-c2nc(C)c3c(n2)CCCC3)c1C(=O)OC,test_scaffolds
COc1ccc(OC)c2nc(-c3cnccn3)ccc12,test_scaffolds
CN(C)C(=O)c1cn(Cc2ccccn2)c(=O)c2ccccc12,test_scaffolds
COC(=O)c1cn(Cc2ccccn2)c(=O)c2ccccc12,test_scaffolds
COC(=O)Nc1cn(Cc2ccccn2)c(=O)c2ccccc12,test_scaffolds
CSc1nc2ncc(-c3ccsc3)c(N)n2n1,test_scaffolds
COC(=O)c1ccccc1-c1cn(C)c2ccccc2c1=O,test_scaffolds
CNc1ncc(C(=O)c2ccc(Br)cc2)s1,test_scaffolds
O=C(NCC1CCCO1)c1cc(C(=O)C2CC2)c[nH]1,test_scaffolds
COc1ccc(-c2cnc3cc(C)nn3c2N)cc1,test_scaffolds
O=C(c1cccn1-c1ccc(Br)cc1)N1CCOCC1,test_scaffolds
COc1ncc(-c2ncc(C(F)(F)F)cc2Cl)cc1C#N,test_scaffolds
FC(F)(F)c1ccc2[nH]c(Cn3cncn3)nc2c1,test_scaffolds
FC(F)(F)c1cnc(-c2cnc(-c3ccccn3)nc2)c(Cl)c1,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc(Cl)cc1Cl,test_scaffolds
CSc1nc(N2CCOCC2)cc(N2CCOCC2)n1,test_scaffolds
Cn1cncc1COC(=O)c1ccc(Cl)cc1,test_scaffolds
CSc1nc(N2CCOCC2)cc(C(F)(F)F)n1,test_scaffolds
CC(C)(C)Nc1nc(N)c(C(=O)c2ccccc2)s1,test_scaffolds
COc1ccc2ccccc2c1S(=O)Nc1ccncc1,test_scaffolds
O=C(c1ccc(F)cc1)c1c[nH]c(C(=O)NCc2ccccc2)c1,test_scaffolds
O=C(c1ccc(F)cc1)c1c[nH]c(C(=O)NCc2ccc(F)cc2)c1,test_scaffolds
COc1cccc(C(=O)c2c[nH]c(C(=O)NCc3ccccc3)c2)c1,test_scaffolds
O=C(Cc1ccccc1)Nc1ccc2nccnc2c1,test_scaffolds
Cc1ccc2c(c1)C(O)(c1ccccc1)CCS2,test_scaffolds
O=C(c1cc2cc3ccccc3nc2s1)N1CCCC1,test_scaffolds
O=C(Nc1ccsc1C(=O)N1CCOCC1)c1ccccc1,test_scaffolds
Cc1cc(C)c2c(NC(=O)c3cccs3)nn(C)c2n1,test_scaffolds
CN(C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)C1CCCCC1,test_scaffolds
Cn1nc(C(F)(F)F)c(C#N)c1Oc1ccccc1,test_scaffolds
Cc1cc(C(F)(F)F)nc(-n2nnc(CO)c2CO)n1,test_scaffolds
CN(C(=O)c1ccco1)c1nc2c(s1)CCCC2,test_scaffolds
O=C(c1cn(-c2ccc(Cl)c(Cl)c2)nn1)C1CC1,test_scaffolds
Cn1cc(-c2ccccc2C(N)=O)c(=O)c2cc(Cl)ccc21,test_scaffolds
N#Cc1c(-c2ccc(Br)cc2)cnnc1N,test_scaffolds
CNc1ncc(C(=O)c2ccc(Cl)cc2)s1,test_scaffolds
COC(=O)c1cn(-c2cccc(C(F)(F)F)c2)nc1-c1cccnc1,test_scaffolds
CNC(=O)c1cn(-c2cccc(C(F)(F)F)c2)nc1-c1cccnc1,test_scaffolds
COc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1,test_scaffolds
Cn1sc(NC(=O)c2ccc(Cl)cc2)nc1=O,test_scaffolds
Cn1sc(NC(=O)c2ccccc2Cl)nc1=O,test_scaffolds
Cn1sc(NC(=O)c2cccc(Cl)c2)nc1=O,test_scaffolds
COc1ccc(C(=O)Nc2nc(=O)n(C)s2)cc1,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)c(F)c1,test_scaffolds
O=c1c2ccc(Cl)cc2nc(-c2ccccc2)n1O,test_scaffolds
Cc1ccccc1-c1nc2ccccc2c(=O)n1O,test_scaffolds
CNC(=O)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
CC(C)(C)NC(=O)n1ccc(-c2ccc(-n3ccnc3)cc2)n1,test_scaffolds
CC(C)(C)Nc1nc(N)c(C(=O)c2ccc(F)cc2)s1,test_scaffolds
CCNc1cc(N2CCOCC2)nc(SC)n1,test_scaffolds
COc1ccc(-c2nc(-c3ccccc3)ncc2S(C)(=O)=O)cc1,test_scaffolds
COc1nc(C)cc(C)c1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
O=C(Nc1ccnc(-c2cccnc2)n1)c1ccc(Cl)cc1,test_scaffolds
O=C(Nc1ccnc(-c2cccnc2)n1)c1ccc(Cl)c(Cl)c1,test_scaffolds
O=C(Nc1ccnc(-c2cccnc2)n1)c1ccc(F)cc1,test_scaffolds
COc1nccc(-c2cccc(C(F)(F)F)c2)c1C#N,test_scaffolds
Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCCc2ccccn2)c1,test_scaffolds
Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1,test_scaffolds
COc1ccccc1CNC(=O)c1cc(C(=O)c2ccccc2C)c[nH]1,test_scaffolds
COc1ccccc1CNC(=O)c1cc(C(C)=O)c[nH]1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2ccccc2Cl)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2cccc(C(F)(F)F)c2)c1,test_scaffolds
COc1ccc(CNC(=O)c2cc(C(C)=O)c[nH]2)cc1,test_scaffolds
COc1ccc(CNC(=O)c2ccc[nH]2)cc1Cl,test_scaffolds
O=C(NCc1cccc(C(F)(F)F)c1)c1ccc[nH]1,test_scaffolds
COc1ccc(CNC(=O)c2cc(C(=O)C3CC3)c[nH]2)cc1,test_scaffolds
O=C(NCc1ccccc1Cl)c1cc(C(=O)C2CC2)c[nH]1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1cc(C(=O)C2CC2)c[nH]1,test_scaffolds
CNc1cc(CS(=O)c2ccccc2)nc(-c2ccccc2)n1,test_scaffolds
CNc1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccccc2)n1,test_scaffolds
Cc1ccc(S(=O)(=O)CCC(O)c2ccc(Cl)cc2)cc1,test_scaffolds
CCOc1ccc(-c2n[nH]c3c2C(c2ccco2)NC3=O)cc1,test_scaffolds
COc1ccc(-n2c(C)nc(=O)c3ccc(C)nc32)cc1,test_scaffolds
Cc1cccc(-n2c(C)nc(=O)c3ccc(C)nc32)c1,test_scaffolds
O=C1CCCCCN1c1ncc(C(F)(F)F)cc1Cl,test_scaffolds
Nc1nc(NS(=O)(=O)c2ccccc2)cc2ncnn12,test_scaffolds
Cc1cc2ncc(-c3cccc(Cl)c3)c(N)n2n1,test_scaffolds
Nc1cc2ncnn2c(SCc2c(F)cccc2Cl)n1,test_scaffolds
COc1ccc(CCNc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,test_scaffolds
Cn1c(=O)c2[nH]c(NCCc3ccc(Cl)cc3)nc2n(C)c1=O,test_scaffolds
Cn1c(=O)c2[nH]c(NCCc3ccc(F)cc3)nc2n(C)c1=O,test_scaffolds
Cn1c(=O)c2[nH]c(N3CCCC(CO)C3)nc2n(C)c1=O,test_scaffolds
Cn1c(=O)c2[nH]c(N3CCC(O)CC3)nc2n(C)c1=O,test_scaffolds
COc1ccc(C(=O)NC2(N3CCC3=O)CCCCC2)cc1,test_scaffolds
CN(C)c1ccc(C(=O)NC2(N3CCC3=O)CCCCC2)cc1,test_scaffolds
CC(C)(C(=O)Nc1ccc2c(c1)OCO2)N1CCC1=O,test_scaffolds
CCC(C)(C(=O)Nc1ccc2c(c1)OCO2)N1CCC1=O,test_scaffolds
COc1cccc(CNC(=O)C2(N3CCC3=O)CCCCC2)c1OC,test_scaffolds
COC(=O)c1cc(=O)n2cnc(C(=O)N3CCOCC3)c2[nH]1,test_scaffolds
CNC(=O)c1ncn2c(=O)cc(C(=O)OC)[nH]c12,test_scaffolds
CCC(=O)NCCc1nc(-c2ccccc2)cs1,test_scaffolds
NC(=O)NCCc1nc(-c2ccc(O)cc2)cs1,test_scaffolds
COc1ccc(-c2csc(CC(=O)N(C)C)n2)cc1,test_scaffolds
CN(C)C(=O)Cc1nc(-c2ccc(O)cc2)cs1,test_scaffolds
COc1ccc(-c2csc(CCNC(C)=O)n2)cc1,test_scaffolds
CC(=O)NCCc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
CCC(=O)NCCc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
CCOC(=O)c1csc(-n2nc(-c3ccc(F)cc3)cc2N)n1,test_scaffolds
COC(=O)c1csc(-n2nc(-c3ccc(OC)cc3)cc2N)n1,test_scaffolds
CCOC(=O)c1csc(-n2nc(-c3ccc(OC)cc3)cc2N)n1,test_scaffolds
COC(=O)c1csc(-n2nc(-c3ccc(C)cc3)cc2N)n1,test_scaffolds
CCOC(=O)c1csc(-n2nc(-c3ccc(C)cc3)cc2N)n1,test_scaffolds
COC(=O)c1csc(-n2nc(-c3ccccc3)cc2N)n1,test_scaffolds
COC(=O)c1csc(-n2nc(-c3ccccc3)cc2NC(C)=O)n1,test_scaffolds
CCOC(=O)c1csc(-n2nc(-c3ccccc3)cc2N)n1,test_scaffolds
CC(=O)Nc1snnc1C(=O)NC1CCCCC1,test_scaffolds
OCc1nnsc1N1CCC(c2ccccc2)CC1,test_scaffolds
NC(=O)c1nnsc1N1CCC(c2ccccc2)CC1,test_scaffolds
O=c1c2nnsc2ncn1CCc1ccccc1,test_scaffolds
CNC(=O)c1nnsc1N1CCC(c2ccccc2)CC1,test_scaffolds
CCOC(=O)c1nnsc1Sc1ncc(C)[nH]1,test_scaffolds
O=C(Nc1ccccc1)Nc1snnc1C(=O)NC1CCCCC1,test_scaffolds
COc1ccc(CCn2cnc3snnc3c2=O)cc1OC,test_scaffolds
Clc1cccc(N2CCN(c3ccc4nnnn4n3)CC2)c1,test_scaffolds
CC1CN(c2nnc(NC(=O)c3ccccc3)s2)CC(C)O1,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(CC#N)s2)cc1,test_scaffolds
COc1cc(C(=O)Nc2nnc(C)s2)ccc1O,test_scaffolds
Cc1cccc(C(=O)Nc2nnc(N3CCOCC3)s2)c1,test_scaffolds
COc1cc(C(=O)Nc2nnc(N3CCOCC3)s2)ccc1O,test_scaffolds
CC(=O)Nc1cc2ncnn2c(SCc2ccccc2)n1,test_scaffolds
Nc1cc2ncnn2c(SCc2ccccc2)n1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(=O)c2ccc3ncccc3c2)cc1,test_scaffolds
Cc1cc(NC(=O)OC(C)(C)C)c2c(n1)CCCC2,test_scaffolds
CNc1nc(N)c(C(=O)c2ccc(Cl)cc2)s1,test_scaffolds
OC(c1ccc2ncccc2c1)(C(F)(F)F)C(F)(F)F,test_scaffolds
Cc1cc(CNC(=O)COc2ccc(F)cc2)c2ccccc2n1,test_scaffolds
COC(=O)C1CCCN1S(=O)(=O)c1ccccc1N,test_scaffolds
O=C(CSc1ncnc2ccccc12)NCC(=O)c1ccccc1,test_scaffolds
COc1cccc2cc(-c3nc(-c4ccncc4)no3)c(=O)oc12,test_scaffolds
COc1ccccc1OCC(=O)NCc1cc(C)nc2ccccc12,test_scaffolds
Cc1cc(CNC(=O)COc2ccc(F)cc2F)c2ccccc2n1,test_scaffolds
COC(=O)c1nnn(-c2nc(OC)nc(N(C)C)n2)c1C,test_scaffolds
Cn1c(=O)c2c(nc(Oc3ccccc3F)n2C)n(C)c1=O,test_scaffolds
Cc1cccc(C)c1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
COc1ccc(S(=O)(=O)N2CCOCC2)cc1-n1cnnn1,test_scaffolds
Cc1cc(C)c2c(=O)[nH]n(C3CCCCCC3)c2n1,test_scaffolds
CN(C)c1nc(N)nc(COn2nnc3ccccc32)n1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F,test_scaffolds
CC(=O)c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)c(F)c1,test_scaffolds
C=C(C)C1CCC2(C)OC(=O)N(CCC(N)=O)C12C,test_scaffolds
Cn1c(C(=O)Nc2ccc3c(c2)NC(=O)CC3)cc(=O)n(C)c1=O,test_scaffolds
Cc1c(F)cccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1,test_scaffolds
Cn1c(=O)c(=O)n(C)c2cc(S(=O)(=O)N3CCOCC3)ccc21,test_scaffolds
COC(=O)c1cc(-c2ccco2)c2c(=O)n(C)c(=O)n(C)c2n1,test_scaffolds
COc1ccc(OCc2oc3ccc(OC)cc3c2C(N)=O)cc1,test_scaffolds
CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)CC,test_scaffolds
CCc1nnc(NC(=O)C2CCCN2C(=O)Nc2ccccc2)s1,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1,test_scaffolds
O=c1oc2ccccc2cc1-c1nc(-c2ccncc2)no1,test_scaffolds
Cc1cc(CNC(=O)COc2ccccc2F)c2ccccc2n1,test_scaffolds
Cc1cc(CNC(=O)COc2ccc(C#N)cc2)c2ccccc2n1,test_scaffolds
Cc1cc(CNC(=O)c2cc3ccccc3oc2=O)c2ccccc2n1,test_scaffolds
COc1ccccc1C1CC(=O)Oc2c1c(=O)oc1ccccc21,test_scaffolds
O=C1CC(c2ccc(F)cc2)c2c(c3ccccc3oc2=O)O1,test_scaffolds
O=C1CC(c2ccccc2F)c2c(c3ccccc3oc2=O)O1,test_scaffolds
Cc1c(F)cccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2cn[nH]c2c1,test_scaffolds
CCOc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1,test_scaffolds
O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccc(F)cc1,test_scaffolds
O=C1CC(c2ccc3c(c2)OCO3)c2c(c3ccccc3oc2=O)O1,test_scaffolds
CSc1ccc(C2CC(=O)Oc3c2c(=O)oc2ccccc32)cc1,test_scaffolds
CCOc1ccccc1C1CC(=O)Oc2c1c(=O)oc1ccccc21,test_scaffolds
CC1(C)OC(=O)N(CCc2ccccn2)C1(C)O,test_scaffolds
COc1cccc(C2CC(=O)Oc3c2c(=O)oc2ccccc32)c1,test_scaffolds
COc1cc(C2CC(=O)Oc3c2c(=O)oc2ccccc32)ccc1O,test_scaffolds
COc1ccc(C2CC(=O)Oc3c2c(=O)oc2ccccc32)cc1,test_scaffolds
O=C1CC(c2ccccc2)c2c(c3ccccc3oc2=O)O1,test_scaffolds
CCOc1ccc(C2CC(=O)Oc3c2c(=O)oc2ccccc32)cc1,test_scaffolds
Cc1cccc(C2CC(=O)Oc3c2c(=O)oc2ccccc32)c1,test_scaffolds
Cn1c(=O)c2c(c3ccccc31)OC(=O)CC2c1cccs1,test_scaffolds
COc1cccc(-c2noc(C(=O)NCc3cccnc3)n2)c1,test_scaffolds
COc1cccc(-c2noc(C(=O)NCc3ccco3)n2)c1,test_scaffolds
Cc1ccc(NC(=O)Cn2c(=O)cc(C)n3c(C)nnc23)cc1F,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(N)=O,test_scaffolds
CC1CN(S(=O)(=O)c2ccc3oc4ccccc4c3c2)CC(C)O1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O,test_scaffolds
Cc1cc2c(c(SCC(=O)N(C)Cc3ccccc3)n1)C(=O)OC2,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(OC)c2ncccc12,test_scaffolds
Cc1nn(Cc2cccc3ccccc23)c(C)c1N,test_scaffolds
COc1ccc(-c2noc(C(=O)NCc3ccco3)n2)cc1OC,test_scaffolds
CCOc1ccc2nc(SC3CCOC3=O)sc2c1,test_scaffolds
O=C(Cc1ccccc1)NCc1nc2ccccc2[nH]1,test_scaffolds
O=C(Nc1ccn(Cc2cccc3ccccc23)n1)c1ccco1,test_scaffolds
Cc1cccc(Cn2nc(C)c(NC(=O)c3ccco3)c2C)c1,test_scaffolds
CCOC(=O)Cn1nc(C)cc1NC(=O)c1ccco1,test_scaffolds
CCOC(=O)Cn1nc(C)cc1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
O=C(Nc1ccn(Cc2ccccc2)n1)c1ccco1,test_scaffolds
CCOc1ccc(N2CC(=O)N=C2Nc2nc(C)cc(C)n2)cc1,test_scaffolds
COc1cc(-c2nc3c([nH]2)c(=O)[nH]c(=O)n3C)ccc1O,test_scaffolds
CCOc1cccc(-c2nc3c([nH]2)c(=O)[nH]c(=O)n3C)c1,test_scaffolds
Cc1cc(NC(=O)c2cccnc2)n(Cc2cccc3ccccc23)n1,test_scaffolds
Cc1cccc(Cn2ccc(NC(=O)c3ccco3)n2)c1,test_scaffolds
O=C(NC1CCCCCC1)c1cc(-n2cnnc2)ccc1Cl,test_scaffolds
Cc1cc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)ccc1F,test_scaffolds
COc1ccc(F)cc1S(=O)(=O)Nc1ccc2cn[nH]c2c1,test_scaffolds
COc1cc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)ccc1F,test_scaffolds
CCOc1cc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)ccc1F,test_scaffolds
Cc1cn(C2CC(NS(C)(=O)=O)C(CO)O2)c(=O)[nH]c1=O,test_scaffolds
Cc1c(-c2ccccc2)oc2nc3c(c(=O)n(C)c(=O)n3C)n12,test_scaffolds
O=C(Cn1c(=O)sc2ccccc21)Nc1cnc2ccccc2c1,test_scaffolds
O=S(=O)(Nc1cnc2ccccc2c1)N1CCCCC1,test_scaffolds
CCC(=O)c1c(Nc2ccc(OC)cc2)cc(C)oc1=O,test_scaffolds
CCC(=O)c1c(Nc2ccccc2OC)cc(C)oc1=O,test_scaffolds
CCC(=O)c1c(Nc2cccc(OC)c2)cc(C)oc1=O,test_scaffolds
COc1ccc(-c2noc(C(=O)NCc3cccnc3)n2)cc1OC,test_scaffolds
CCCC(=O)c1c(Nc2ccccc2O)cc(C)oc1=O,test_scaffolds
COc1ccc(CC(=O)NCc2nc3ccccc3[nH]2)cc1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1,test_scaffolds
O=C1C2Cc3ccccc3CN2C(=O)C2Cc3ccccc3CN12,test_scaffolds
Cc1nn(-c2ccccc2)c2c1C(O)CC(C)(C)C2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1ccccc1)CC(=O)N2,test_scaffolds
O=C(NCc1ccco1)c1nc(-c2ccc(C(F)(F)F)cc2)no1,test_scaffolds
CCc1nnc(NC(=O)C2(C)COC(c3ccccc3)OC2)s1,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccccc2C#N)cc1OC,test_scaffolds
CN(C(=O)c1nn(C)c(=O)c2ccccc12)c1ccccc1,test_scaffolds
Cc1c(F)cccc1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
Cc1ccsc1C1CC(=O)Oc2c1c(=O)n(C)c1ccccc21,test_scaffolds
CCOC(=O)CNc1nc2ccccc2n2nnnc12,test_scaffolds
Cc1[nH]c(C#N)c(C)c1C1CC(=O)Oc2c1c(=O)n(C)c1ccccc21,test_scaffolds
Cc1nn(Cc2noc(C(N)=O)n2)c(C)c1Br,test_scaffolds
CCOC(=O)c1cnc2cc(F)c(F)cc2c1Cl,test_scaffolds
Nc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)cc1,test_scaffolds
COc1cccc(C2=Nn3c(C)nnc3SC2)c1,test_scaffolds
Cc1cc(C)c2nnc(SCC(=O)Nc3nccs3)n2n1,test_scaffolds
CC(NC(=O)Cn1cnc2ccccc2c1=O)c1ccccc1,test_scaffolds
O=C(NCc1cccnc1)c1nc(-c2ccc(C(F)(F)F)cc2)no1,test_scaffolds
COc1cccc(C2=Nn3c(nnc3C(F)(F)F)SC2)c1,test_scaffolds
COC(=O)c1cnc2c(C(F)(F)F)cccc2c1OC,test_scaffolds
CCNc1nc(N)c(C(=O)c2ccc(OC)c(OC)c2)s1,test_scaffolds
CNc1nc(N)c(C(=O)c2ccc(OC)cc2)s1,test_scaffolds
O=C(Cc1ccccc1)Nc1cccc2nonc12,test_scaffolds
O=C1Cc2cc(OCc3ccccc3)ccc2CN1,test_scaffolds
CCOC(=O)Cc1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)s1,test_scaffolds
Cc1nnc2n1N=C(c1ccc(Cl)c(Cl)c1)CS2,test_scaffolds
Clc1ccc(C2=Nn3cnnc3SC2)cc1Cl,test_scaffolds
CC1CCCCN1C(=O)c1cc(N)cc(C(=O)N2CCCCC2C)c1,test_scaffolds
O=C(Nc1ccccc1)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2C(N)=O)cc1OC,test_scaffolds
O=C1CCCN1CCC1CCN(C(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
COc1ccc(C(=O)NCCc2cccs2)cc1OC,test_scaffolds
Cc1nc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)no1,test_scaffolds
COc1ccc(NC(=O)NCCc2ccc(OC)c(OC)c2)cc1,test_scaffolds
O=c1nc(NCc2ccccc2)ccn1Cc1cccc(Cl)c1,test_scaffolds
CC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1,test_scaffolds
Cn1nnnc1SCC(=O)Nc1nccs1,test_scaffolds
COC(=O)c1nnn(-c2nc(N(C)C)nc(N(C)C)n2)c1C,test_scaffolds
CCOC(=O)c1nnn(-c2nc(N(C)C)nc(N(C)C)n2)c1C,test_scaffolds
CC(=O)c1nnn(-c2nc(N(C)C)nc(N(C)C)n2)c1C,test_scaffolds
CC(C)C(NC(=O)C1CCCCC1)C(=O)N1CCOCC1,test_scaffolds
CC(C)NC(=O)NC1CCCN1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CC1CCN(C(=O)C23CCC(C2)C(C)(C)C3=O)CC1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
Cc1ccccc1N1CC(C(=O)Nc2ccccc2)CC1=O,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccc(Cl)cc2)C1,test_scaffolds
O=C(COc1ccccc1)N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1,test_scaffolds
Cc1nn(C)cc1S(=O)(=O)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
CC1CCCCN1c1nc2c([nH]1)c(=O)n(C)c(=O)n2C,test_scaffolds
Nc1cc(C(=O)N2CCCCC2)cc(C(=O)N2CCCCC2)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)cc1C,test_scaffolds
CCC1CCc2sc(C(=O)N3CCC4(CC3)OCCO4)cc2C1,test_scaffolds
CC(Oc1ccc2c(c1)OCO2)C(=O)Nc1ccc2c(c1)CCC2,test_scaffolds
O=C(NC1CCCC1)c1ccc(C(=O)NC2CCCC2)nc1,test_scaffolds
O=C1CC(C(=O)NC2CCCCC2)NC(N2CCOCC2)=N1,test_scaffolds
O=C(Nc1ccccc1O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
C=CCn1c(Oc2ccc(C#N)cc2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
O=C1CCN(S(=O)(=O)c2cccs2)CCN1,test_scaffolds
CC1=C(C(=O)OCc2ccccc2)C(c2ccncc2)n2nnnc2N1,test_scaffolds
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(F)c(Cl)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(C)on2)cc1,test_scaffolds
O=C(NCC(=O)N1CCOCC1)C1CCCCC1,test_scaffolds
COCn1c(COc2ccc(OC)cc2)nc2ccccc21,test_scaffolds
O=C(Nc1ccccc1)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccccc2)cc1,test_scaffolds
Cc1ccc(NC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,test_scaffolds
CC1CCCC(C)N1C(=O)c1ccc2c(c1)OCO2,test_scaffolds
O=C(Nc1ccon1)c1ccc(S(=O)(=O)N2CCCCC2)cc1,test_scaffolds
COc1ccc(OCC(=O)Nc2nncs2)cc1,test_scaffolds
CCc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
CCc1ccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1,test_scaffolds
COc1cc(C(=O)NCCC2CCCC2)cc(OC)c1OC,test_scaffolds
COc1ccc(-c2cnc(N3CCC4(CC3)OCCO4)nc2)cc1,test_scaffolds
Cn1c(=O)cc(NC2CCCCC2)n(Cc2ccccc2)c1=O,test_scaffolds
C=CCn1c(NCCc2ccccc2)cc(=O)n(C)c1=O,test_scaffolds
Cc1cc(C)cc(Cn2c(N3CCOCC3)cc(=O)n(C)c2=O)c1,test_scaffolds
Cn1c(=O)cc(N2CCOCC2)n(Cc2ccc(F)cc2F)c1=O,test_scaffolds
Cn1c(=O)cc(NC2CCCCC2)n(Cc2ccc(F)cc2F)c1=O,test_scaffolds
Brc1cnc(N2CCC3(CC2)OCCO3)nc1,test_scaffolds
CN(Cc1ccccc1)c1ncc(Br)cn1,test_scaffolds
Brc1cnc(NCc2ccccc2)nc1,test_scaffolds
Brc1cnc(N2CCc3ccccc3C2)nc1,test_scaffolds
Brc1cnc(NCCc2ccccc2)nc1,test_scaffolds
Fc1ccc(-c2cnc(N3CCC4(CC3)OCCO4)nc2)cc1,test_scaffolds
Cc1nc2ccncc2cc1C(=O)NCc1cccc(C(F)(F)F)c1,test_scaffolds
Cc1cc(C)nc(Sc2ccc(OCC3OCCO3)cc2)n1,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2cnccc2n1,test_scaffolds
COc1nc(OC)nc(Sc2nc(C)cc(C)n2)n1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCc3cc(F)ccc32)cc1,test_scaffolds
O=C(CCN1CCc2ccccc21)NCC1CCCO1,test_scaffolds
COc1ccc(NC(=O)CC(C)(C)n2cccc2)cc1,test_scaffolds
Cc1cc(C)nc(Oc2cccnc2CN(C)c2ccccc2)n1,test_scaffolds
c1ccc(-c2ncc(-c3ccncn3)c(-c3cccnc3)n2)nc1,test_scaffolds
Cc1cc(C)n2nc(S(=O)(=O)Cc3ccccc3)nc2n1,test_scaffolds
COC(=O)c1sccc1Oc1nc(OC)cc(OC)n1,test_scaffolds
COc1cc(OC)nc(Oc2ccccc2C(=O)NCC2CC2)n1,test_scaffolds
Brc1cnc(Oc2ccc(-n3ccnc3)cc2)nc1,test_scaffolds
c1csc(-c2cnc(Oc3ccc(-n4ccnc4)cc3)nc2)c1,test_scaffolds
CCN(CC)c1cc(-c2ccccn2)nc(-c2ccncc2)n1,test_scaffolds
c1ccc(-c2cc(Nc3ccncc3)nc(-c3ccncc3)n2)nc1,test_scaffolds
CCN(CC)c1cc(-c2cccnc2)nc(-c2ccccn2)n1,test_scaffolds
c1ccc(-c2nc(-c3cccnc3)cc(N3CCCCC3)n2)nc1,test_scaffolds
OC1CCN(c2cc(-c3cccnc3)nc(-c3ccccn3)n2)CC1,test_scaffolds
c1ccc(-c2nc(Nc3ncccn3)cc(-c3cccnc3)n2)nc1,test_scaffolds
CCN(CC)c1cc(-c2cccnc2)nc(-c2ccncc2)n1,test_scaffolds
Cc1nc(NCc2ccco2)cc(-c2ccncc2)n1,test_scaffolds
c1ccc(-c2nc(NCc3ccncc3)cc(-c3ccncc3)n2)cc1,test_scaffolds
c1cncc(-c2nc(-c3ccncc3)cc(N3CCOCC3)n2)c1,test_scaffolds
c1cnc(Nc2cc(-c3ccncc3)nc(-c3cccnc3)n2)nc1,test_scaffolds
Cc1nc(Nc2ncccn2)cc(-c2ccc(F)cc2)n1,test_scaffolds
CCOC(=O)N1CCN(c2cc(-c3ccc(F)cc3)nc(C)n2)CC1,test_scaffolds
Fc1ccc(-c2cc(N3CCOCC3)nc(-c3ccncc3)n2)cc1,test_scaffolds
Cc1nc(Nc2ncccn2)cc(-c2ccccc2F)n1,test_scaffolds
CCOC(=O)N1CCN(c2cc(-c3ccccc3F)nc(C)n2)CC1,test_scaffolds
Fc1ccccc1-c1cc(N2CCOCC2)nc(-c2ccncc2)n1,test_scaffolds
Cc1nc(Nc2ncccn2)cc(-c2cccc(C(F)(F)F)c2)n1,test_scaffolds
CS(=O)(=O)c1ccc(NCc2ccco2)c(F)c1,test_scaffolds
CS(=O)(=O)c1ccc(NCc2ccco2)cc1,test_scaffolds
O=C(NCc1ccncc1)c1ccc2cncc(-c3ccsc3)c2n1,test_scaffolds
CS(=O)(=O)c1ccc(N2CCCN(C(=O)C3CC3)CC2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(N2CCCN(C(=O)C3CC3)CC2)c(F)c1,test_scaffolds
COc1ccc2c3c(c(=O)oc2c1)CN(C(=O)NC(C)(C)C)CC3,test_scaffolds
COc1ccc2c3c(c(=O)oc2c1)CN(C(=O)C(C)(C)C)CC3,test_scaffolds
COc1ccc2c3c(c(=O)oc2c1)CN(C(=O)CC(C)C)CC3,test_scaffolds
Cc1ncc2c(N3CCCCCC3)nc3ccccc3n12,test_scaffolds
Cc1ncc2c(NCC3CCCO3)nc3ccccc3n12,test_scaffolds
CS(=O)(=O)c1cccc(N2CCN(CC3CC3)C2=O)c1,test_scaffolds
O=C1N(Cc2cccnc2)CCN1c1ccc2c(c1)CCC2,test_scaffolds
O=C1N(CC2CC2)CCN1c1ccc(F)c(Cl)c1,test_scaffolds
Cc1nc2c(c(N3CCCCC3)n1)CN(C(=O)N1CCOCC1)CC2,test_scaffolds
Fc1ccc(-c2nc(-c3cccnc3)ncc2-c2ccncn2)cc1,test_scaffolds
Cc1cc2cc(NC(=O)c3cccs3)ccc2[nH]1,test_scaffolds
CS(=O)(=O)c1ccc(CCC(=O)NCC2CCCO2)cc1,test_scaffolds
CC(NC(=O)C1CC1)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
COc1ccc(-c2csc(C(=O)NCC3CCCO3)c2)cc1,test_scaffolds
c1ccc(Cn2cc(-c3nc4ccccc4o3)cn2)nc1,test_scaffolds
COc1cc(OC)nc(N2CCN(c3ccc(F)cc3)CC2)n1,test_scaffolds
c1ccc(-c2n[nH]cc2-c2cnc3ccccc3n2)cc1,test_scaffolds
CN(Cc1ccccc1)C(=O)Cc1ccc(S(C)(=O)=O)cc1,test_scaffolds
COc1ccc(-c2n[nH]cc2-c2cnc3ccccc3n2)cc1,test_scaffolds
Cn1cc(-c2ccc(C(=O)NCc3cccnc3)cn2)cn1,test_scaffolds
Nc1ncc(-c2ccncn2)c(-c2ccc(C(F)(F)F)nc2)n1,test_scaffolds
Cc1ncc(-c2ccncn2)c(-c2ccc(C(F)(F)F)nc2)n1,test_scaffolds
FC(F)(F)c1ccc(-c2n[nH]cc2-c2ccncc2)cn1,test_scaffolds
CC(C)(C)C(=O)N1CCC(c2nc(-c3cnccn3)no2)CC1,test_scaffolds
O=C(CCc1nc(-c2cnccn2)no1)N1CCc2ccccc2C1,test_scaffolds
COc1cc(OC)nc(N2CCC(C(=O)NC3CCCCC3)CC2)n1,test_scaffolds
COc1cccc(OC(=O)c2cccc(Cl)c2)c1C(N)=O,test_scaffolds
Nc1ccc(Sc2cccc(C(F)(F)F)n2)cc1,test_scaffolds
O=C(NCc1cccnc1)c1ccc(-c2cn[nH]c2)nc1,test_scaffolds
OC1CCN(c2cc(-c3ccccc3)nc(-c3cccnc3)n2)CC1,test_scaffolds
c1ccc(-c2cc(N3CCOCC3)nc(-c3ccncc3)n2)cc1,test_scaffolds
Cc1cnc(CNc2cc(-c3ccccn3)nc(C)n2)nc1,test_scaffolds
Cc1nc(-c2ccccn2)cc(N2CCCCC2)n1,test_scaffolds
Cc1nc(-c2ccccn2)cc(N2CCC(O)CC2)n1,test_scaffolds
Cc1nc(NC2CCCCC2)cc(-c2ccccn2)n1,test_scaffolds
c1ccc(-c2nc(-c3ccccn3)cc(N3CCOCC3)n2)cc1,test_scaffolds
c1ccc(-c2nc(NC3CC3)cc(-c3ccccn3)n2)cc1,test_scaffolds
c1ccc(-c2cc(NCc3ccco3)nc(-c3ccccn3)n2)nc1,test_scaffolds
c1ccc(-c2cc(NC3CC3)nc(-c3ccccn3)n2)nc1,test_scaffolds
c1ccc(-c2cc(NCc3ccncc3)nc(-c3cccnc3)n2)nc1,test_scaffolds
c1ccc(-c2cnc(N3CCC4(CC3)OCCO4)nc2)cc1,test_scaffolds
CC(=O)N1CCc2cc(NCc3c[nH]c4ccccc34)ccc21,test_scaffolds
NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCc1nnc(NC(=O)c2cc(C)cc(C)c2)s1,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
CC(=O)Nc1nc(-c2cccc3ccccc23)cs1,test_scaffolds
CCOC(=O)c1ccc(OC(=O)c2ccncc2)cc1,test_scaffolds
CCC(=O)Nc1nc(-c2ccccc2OC)cs1,test_scaffolds
Cc1nc2cc(C(=O)N(C)C)ccc2n1-c1ccccc1,test_scaffolds
CC(=O)Nc1nc(-c2ccc(Br)cc2)c(C)s1,test_scaffolds
CC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
COc1ccc(-c2csc(NC(C)=O)n2)cc1C,test_scaffolds
CNC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
CC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)CC1OC(C)=O,test_scaffolds
CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
COc1ccc2c(=O)cc(-c3ccc4c(c3)OCCO4)oc2c1,test_scaffolds
O=C(CSc1nc2ccccc2[nH]1)NCc1ccccc1Cl,test_scaffolds
COc1ccccc1-c1csc(-n2cccc2)n1,test_scaffolds
COc1ccc(-c2cscn2)cc1Br,test_scaffolds
COc1ccc(Br)cc1-c1cscn1,test_scaffolds
Nc1c2c(nn1-c1ccccc1)C(=O)N(CCc1ccccc1)C2,test_scaffolds
CC(C)CC(=O)CC1(C)CCC(c2ccoc2)O1,test_scaffolds
C#CCOc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,test_scaffolds
O=S1(=O)c2ccccc2S(=O)(=O)c2ccccc21,test_scaffolds
Cn1cnc2ncnc(Oc3ccc(Br)cc3)c21,test_scaffolds
Cn1cnc2ncnc(Oc3ccc(Cl)cc3)c21,test_scaffolds
CCOC(=O)Nc1cc(OC)cc2ccc(C)nc12,test_scaffolds
CCCSc1nc2c(N)nc(-c3ccccc3)nc2nc1N,test_scaffolds
ClC(Cl)(Cl)C1=Nc2c(nnn2Cc2ccccc2)CN1,test_scaffolds
Cc1cc2nc(Oc3ccccc3)nc(=O)n2c(C)n1,test_scaffolds
Cn1c(=O)c2c(-c3ccccc3)cc(-c3ccccc3)nc2n(C)c1=O,test_scaffolds
C=CCOc1c2c(cc3ccc(=O)oc13)CC=CO2,test_scaffolds
COc1ccc(Cc2nncc3ccccc23)cc1OC,test_scaffolds
CCOC(=O)Nc1ccc2[nH]c(-c3cscn3)nc2c1,test_scaffolds
O=C1CCCCC1C(O)c1c(Cl)cccc1Cl,test_scaffolds
CCOC(=O)C1=C(NC(C)=O)Sc2ccccc2C1,test_scaffolds
COc1cc2c(Cc3ccccc3)cncc2cc1O,test_scaffolds
CCOC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CC1=C(C)CC2(CC1)C(=O)C1(CCC(C)=C(C)C1)C2=O,test_scaffolds
CCOC(=O)c1cc2sc(NC(=O)c3ccco3)nc2o1,test_scaffolds
C=CCNc1nc(-c2ccc(OC)c(OC)c2)cs1,test_scaffolds
O=C1NC(O)c2cc(Br)cc(Br)c2O1,test_scaffolds
O=C1c2ccccc2C(O)N1CCc1c[nH]c2ccccc12,test_scaffolds
Nc1ncnc2c1ccn2Cc1c(Cl)cccc1Cl,test_scaffolds
Nc1ncnc2c1ccn2Cc1c(F)cccc1Cl,test_scaffolds
COC(=O)c1cc(=O)nc2n1C1OC(CO)C(O)C1O2,test_scaffolds
Nc1nc(N)c2cc(NCc3ccc(F)cc3)ccc2n1,test_scaffolds
CNC(=O)OCc1c(C)sc(-c2ccccc2)c1COC(=O)NC,test_scaffolds
CC1(C)OC(=O)c2c(cc(N3CCOCC3)oc2=O)O1,test_scaffolds
COC(=O)c1ccc(OCc2nc3ccccc3[nH]2)cc1,test_scaffolds
CCOC(=O)Nc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
Cn1c(=O)c2c(c3cc(O)ccc31)OC(C(C)(C)O)C2,test_scaffolds
CC1CCC(C(C)C)C(NC(=O)c2ccncc2)C1,test_scaffolds
CSc1ncc(C#N)c2nc(-c3ccccc3)nn12,test_scaffolds
CCOC(=O)c1cc2nc(NC(=O)c3ccccc3)sc2n1C,test_scaffolds
Cc1nn2c(-c3ccccc3)cnnc2c1-c1ccccc1,test_scaffolds
c1ccc(-c2cnn3c(-c4ccccc4)cnnc23)cc1,test_scaffolds
N#CCCn1nc(SC2CCCCC2)c(=O)[nH]c1=O,test_scaffolds
COC(=O)c1cc(C(C)(C)C)cc2c(=O)osc12,test_scaffolds
CNC(=O)OCc1cnc2ccc(OC)cc2c1COC(=O)NC,test_scaffolds
O=C(CC1(O)C(=O)Nc2c(Cl)cccc21)c1cccs1,test_scaffolds
COc1ccccc1OCCOc1ccccc1OC,test_scaffolds
COC(=O)c1cc2c(nn1)C(=O)Nc1ccccc1C2(C)C,test_scaffolds
O=c1oc2ccccc2c2c1cnn2-c1ccccc1,test_scaffolds
O=C(c1cccc(C(=O)N2CCCC2)n1)N1CCCC1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)s2)s1,test_scaffolds
COc1cc(NS(=O)(=O)c2ccc(N)cc2)c2ncccc2c1,test_scaffolds
COc1cc(C(=O)c2cc3c(cc2C)OCO3)cc(OC)c1OC,test_scaffolds
CCOC(=O)CNc1cc(OC)cc2cccnc12,test_scaffolds
CCCc1sc(NC(C)=O)nc1-c1ccccc1,test_scaffolds
CC(=O)OC(C(=O)Nc1ncccn1)c1ccccc1,test_scaffolds
COc1ccc(-c2c(C)oc(C)c2C(C)=O)cc1OC,test_scaffolds
O=C(NC12OC3CC(CC(C3)O1)O2)NC12OC3CC(CC(C3)O1)O2,test_scaffolds
Cc1cc2c(c(=O)o1)C1(C)CC(C)(O2)c2c(cc(C)oc2=O)O1,test_scaffolds
CCOC(=O)c1c(C)n(C)c2c1nnc1ccccc12,test_scaffolds
COc1ccc(Cc2coc3ccccc3c2=O)cc1OC,test_scaffolds
COc1cc(Cc2coc3ccccc3c2=O)cc(OC)c1OC,test_scaffolds
CC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2,test_scaffolds
O=C(c1ccccc1)C1COc2ccccc2C1O,test_scaffolds
CCOC(=O)C(CC(C)C)NC(=O)c1cnc2ccccc2c1,test_scaffolds
CCOC(=O)C(CO)NC(=O)c1cnc2ccccc2c1,test_scaffolds
COC(=O)C1CC(=O)OC1c1ccc(OC)c(OC)c1,test_scaffolds
CCCn1cc2c(SC)nc(SC)nc2n1,test_scaffolds
Nn1c(-c2ccccc2)nc2ccc(Br)cc2c1=O,test_scaffolds
Cc1ccccc1-n1c(C)nc(-c2ccccc2)cc1=O,test_scaffolds
O=C1OCCC1C(O)C1c2ccccc2-c2ccccc21,test_scaffolds
Cc1ccc(C)c(NC(=O)CC2Sc3ccccc3NC2=O)c1,test_scaffolds
Cn1ncc2c(c1=O)Nc1ccccc1S2(=O)=O,test_scaffolds
CC(C)(C)OC(=O)N1CC(C)(C)N2C(=O)C3(CCCO3)C12,test_scaffolds
OC1c2ccccc2-c2cc3ccccc3cc2C1O,test_scaffolds
OC1C(O)C2(c3ccccc3)OC1(c1ccccc1)c1ccccc12,test_scaffolds
COc1cc2nn(-c3ccccc3)nc2c2nonc12,test_scaffolds
O=c1c2cccnc2cc(-c2ccccc2)n1CCO,test_scaffolds
COc1cc2nc3n(c(=O)c2cc1OC)CCCCC3,test_scaffolds
Cc1c(-c2ccc(N)cc2)c(=O)oc2cc(O)ccc12,test_scaffolds
CC(=O)c1ccc2c(c1)CC1(C2)Cc2ccccc2C1=O,test_scaffolds
OCc1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1O)CCC3,test_scaffolds
CCOC(=O)Nn1c(CC#N)nnc1Cc1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)n2cc(C#N)c(C#N)c2)cc1,test_scaffolds
Cn1c(=O)c2c(nc(CNC(=O)c3ccccc3)n2C)n(C)c1=O,test_scaffolds
O=C1c2cccnc2S(=O)N1Cc1ccccc1,test_scaffolds
O=c1n(-c2ccccc2)c(=O)n2n1C1CCC2CC1,test_scaffolds
Cc1cc(-c2ccco2)oc(=O)c1NC(=O)c1cnccn1,test_scaffolds
Cn1c(=O)c2c(nc(C3CCCCC3)n2C)n(C)c1=O,test_scaffolds
CC1(C)CCC(=O)NC1CC(=O)CC1NC(=O)CCC1(C)C,test_scaffolds
O=C(Nc1cccc2ccccc12)Nn1cnnc1,test_scaffolds
Cc1c(S(=O)(=O)c2ccccc2)c(N)n(Cc2ccccc2)c1C,test_scaffolds
Nc1nc2c(c(=O)[nH]1)C(c1ccccc1)CC(=O)N2,test_scaffolds
CCCSc1ncnc2c1ncn2C(=O)Nc1ccccc1,test_scaffolds
CCNc1nc(N)c(C(=O)c2ccc(Cl)cc2)s1,test_scaffolds
OC(c1ccccc1)(c1ccco1)C(O)(c1ccccc1)c1ccco1,test_scaffolds
COc1cc(NC(C)=O)c2ncccc2c1NC(C)=O,test_scaffolds
CCOC(=O)Cc1cc(=O)[nH]n(-c2ccccc2)c1=O,test_scaffolds
Cc1c(Cc2ccc(Cl)cc2)c(=O)[nH]c(=O)n1C,test_scaffolds
Cc1c(Cc2ccc(Cl)cc2)c(=O)n(C)c(=O)n1C,test_scaffolds
OCCCCC1COC(c2ccc(Cl)cc2)O1,test_scaffolds
CCC1(c2ccccc2)OCC(CCCCO)O1,test_scaffolds
OCCCCC1COC(c2ccccc2Cl)O1,test_scaffolds
COc1ccc(C2OCC(CCCCO)O2)cc1,test_scaffolds
CCOC(=O)C1CCc2c(OC)c(C)cc(C)c2C1=O,test_scaffolds
COc1ccc2c(CCn3ccccc3=O)cccc2c1,test_scaffolds
O=c1ccccn1CCc1cccc2cc(O)ccc12,test_scaffolds
Nc1nc(N)nc(CCCc2nc(N)nc(N)n2)n1,test_scaffolds
CCN1CCC(c2ccccc2)(c2ccccc2)C1=O,test_scaffolds
CC(=O)N(CCc1ccncc1)CCc1ccncc1,test_scaffolds
COc1ccc(C2OCC(COC(C)=O)O2)cc1OC,test_scaffolds
CC1(C)COC(C)(C2(C)OCC(C)(C)CO2)OC1,test_scaffolds
COc1cc(C(C)O)ccc1OC(=O)c1ccccc1,test_scaffolds
CC(=O)Oc1ccccc1CN(C(C)=O)C1CCCCC1,test_scaffolds
CC(=O)Oc1ccc(Cl)cc1CN(C(C)=O)C1CCCCC1,test_scaffolds
N#CCCN(C(=O)Nc1ccccc1)C1CCCCC1,test_scaffolds
c1ccc2nc(N3CCOCC3)c(N3CCCCCC3)nc2c1,test_scaffolds
COc1cc(C(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC,test_scaffolds
O=S(=O)(c1ccccc1)N1CCNc2ccccc21,test_scaffolds
CCCn1cnc2c(SCc3ccccn3)nc(N)nc21,test_scaffolds
CCCCn1cnc2c(SCc3ccccn3)nc(N)nc21,test_scaffolds
COC(=O)C1CCCCC1C(=O)Nc1ccccc1,test_scaffolds
COc1cc(N)c2ncccc2c1Br,test_scaffolds
CCOc1ccc(C2OC(C)C(C)O2)cc1OC,test_scaffolds
CC(=O)OC1(C(=O)OCC2CCCO2)CCCC1,test_scaffolds
Cc1ccc(S(=O)(=O)n2oc(=O)c(-c3ccccc3)c2N)cc1,test_scaffolds
Nc1nc(N)c2nc(-c3ccc(O)cc3)c(-c3ccc(O)cc3)nc2n1,test_scaffolds
CC(=O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1OC(C)=O,test_scaffolds
Nc1cccc(N2C(=O)c3ccccc3C2(O)c2ccccc2)c1,test_scaffolds
CCN1CCN(S(=O)(=O)c2ccccc2)c2ccccc21,test_scaffolds
COc1cc(OC(C)=O)c2ncccc2c1OC(C)=O,test_scaffolds
Nc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O,test_scaffolds
O=C(OCCOC(=O)c1cccnc1)c1cccnc1,test_scaffolds
NC(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,test_scaffolds
COc1cc(NC(C)=O)c2ncccc2c1Br,test_scaffolds
CS(=O)(=O)Oc1ccc(Br)c2cccnc12,test_scaffolds
CS(=O)(=O)Oc1c(Cl)cc(Cl)c2cccnc12,test_scaffolds
COc1ccc(Cc2cncc3cc(O)c(OC)cc23)cc1O,test_scaffolds
COc1ccc(Cc2cncc3cc(OC)c(OC)cc23)cc1OC,test_scaffolds
CCOC(=O)Nc1cc(N)c2ncc(-c3ccc(Cl)cc3)nc2n1,test_scaffolds
CC1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1,test_scaffolds
N#CC1c2ccccc2C=CN1C(=O)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(CCCC2C(=O)CC(C)OC2=O)cc1OC,test_scaffolds
CCOC(=O)C1CC(=O)c2cc(OC)c(OC)cc2C1,test_scaffolds
CCOC(=O)C1CCC(=O)C(O)(c2ccccc2)C1,test_scaffolds
CCOC(=O)c1cc(CO)nc2c(Cl)cc(Cl)cc12,test_scaffolds
CCC(C)(C1CCC(=O)CC1)C1CCC(=O)CC1,test_scaffolds
CCC(CC)(C1CCC(=O)CC1)C1CCC(=O)CC1,test_scaffolds
Nc1nc(N)nc(-c2cccc(Br)c2)n1,test_scaffolds
Nc1nc(N)nc(-c2cc(Br)ccc2N)n1,test_scaffolds
CCOCCC(=O)N1c2ccccc2CC1c1c[nH]c2ccccc12,test_scaffolds
CCC(=O)N1c2ccccc2CC1c1c[nH]c2ccccc12,test_scaffolds
CN(C)S(=O)(=O)C1(c2ccccc2)CCCC1,test_scaffolds
Nc1nc(N)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1,test_scaffolds
Cn1c(=O)c2c(nc(OCCCCc3ccccc3)n2C)n(C)c1=O,test_scaffolds
COc1ccc2c(c1)OC(=O)CC2c1ccc(OC)c(OC)c1,test_scaffolds
Cn1cc(CC(=O)NCc2ccccc2)c2ccccc21,test_scaffolds
N#Cc1nc(-c2ccco2)c(-c2ccco2)nc1C#N,test_scaffolds
CC(=O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO,test_scaffolds
N#CC1c2ccccc2C=CN1C(=O)c1cccc(Cl)c1,test_scaffolds
COc1ccc(C(=O)N2C=Cc3ccccc3C2C#N)cc1,test_scaffolds
COc1cccc(Cc2cncc3c(O)c(OC)ccc23)c1O,test_scaffolds
COc1ccc2c(Cc3ccccc3O)cncc2c1O,test_scaffolds
COc1ccc2c(Cc3ccc(O)cc3)cncc2c1O,test_scaffolds
COc1ccc(Cc2cncc3c(O)c(OC)ccc23)cc1O,test_scaffolds
O=c1c(Cc2ccccc2)cn2c3c(cccc13)CC2,test_scaffolds
COC(=O)Nc1nc2ccccc2n1-c1ccccc1,test_scaffolds
CCOC(=O)C1C(=O)CC2c3nc4ccccc4cc3CN2C1=O,test_scaffolds
Cc1nc2c(SCc3ccccc3)ncnc2o1,test_scaffolds
c1ccc(-c2nc3c(N4CCCCC4)ncnc3o2)cc1,test_scaffolds
O=C1CCN(C(=O)Cc2ccccc2)c2ccccc21,test_scaffolds
CS(=O)(=O)c1ccc(NC2CCCCC2)nn1,test_scaffolds
O=C1CCCCC1(c1ccc(O)cc1)c1ccc(O)cc1,test_scaffolds
COc1ccccc1C1(CCC#N)CCCCC1=O,test_scaffolds
CCOC(=O)c1cnc2c(OC)ccc(OC)c2c1Cl,test_scaffolds
CC(=O)Nc1ccccc1OC(=O)c1ccccc1,test_scaffolds
Fc1ccc2nc(C(F)(F)F)cc(Br)c2c1,test_scaffolds
Nc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2)cc1,test_scaffolds
CN1C=CC(C(C(N)=O)c2ccccc2)c2ccccc21,test_scaffolds
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1Cl,test_scaffolds
CCOC(=O)C1(C)C(=O)CC2c3nc4ccccc4cc3CN2C1=O,test_scaffolds
CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1,test_scaffolds
CCOC(=O)c1cnc2c(OC)cccc2c1Cl,test_scaffolds
Cc1ccc(-c2cnc(NCCCn3ccnc3)nc2)cc1,test_scaffolds
COc1ccc(-c2cnc(NCCCn3ccnc3)nc2)cc1,test_scaffolds
Clc1ccc(-c2cnc(NCCCn3ccnc3)nc2)cc1,test_scaffolds
Fc1ccc(-c2cnc(NCCCn3ccnc3)nc2)cc1,test_scaffolds
c1ccc(-c2cnc(NCCCn3ccnc3)nc2)cc1,test_scaffolds
O=c1oc2ccccc2c(=O)n1Cc1ccccc1,test_scaffolds
N#CCCNc1cc(-c2ccccn2)nc(-c2ccncc2)n1,test_scaffolds
COCCNc1cc(-c2ccccn2)nc(-c2ccncc2)n1,test_scaffolds
OCCCNc1cc(-c2ccccn2)nc(-c2ccncc2)n1,test_scaffolds
C=CCNc1cc(-c2ccccn2)nc(-c2ccncc2)n1,test_scaffolds
Cc1nc(NCCCn2ccnc2)cc(-c2cccnc2)n1,test_scaffolds
N#CCCNc1cc(-c2cccnc2)nc(-c2ccccn2)n1,test_scaffolds
COCCNc1cc(-c2cccnc2)nc(-c2ccccn2)n1,test_scaffolds
OCCCNc1cc(-c2cccnc2)nc(-c2ccccn2)n1,test_scaffolds
C=CCNc1cc(-c2cccnc2)nc(-c2ccccn2)n1,test_scaffolds
N#CCCNc1cc(-c2cccnc2)nc(-c2ccncc2)n1,test_scaffolds
COCCNc1cc(-c2cccnc2)nc(-c2ccncc2)n1,test_scaffolds
OCCCNc1cc(-c2cccnc2)nc(-c2ccncc2)n1,test_scaffolds
C=CCNc1cc(-c2cccnc2)nc(-c2ccncc2)n1,test_scaffolds
O=C(Cc1ccccc1)NCc1ccccc1Cl,test_scaffolds
Cc1ccc(CNC(=O)Cc2ccccc2)cc1C,test_scaffolds
CC(O)c1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(=O)NCc2cccc(Cl)c2)cc1,test_scaffolds
Cc1cc(C)nc(N2CCN(C(=O)Nc3ccc(F)cc3F)CC2)n1,test_scaffolds
Cc1cc(C)nc(N2CCN(C(=O)CCC(=O)NC3CC3)CC2)n1,test_scaffolds
O=C(Nc1ccncc1)c1cc2cccc3c2n(c1=O)CCC3,test_scaffolds
CC(=O)c1cccc(NC(=O)N(C)C2CCCCC2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)N(CCO)C1CCCCC1,test_scaffolds
O=C(NC1CCN2CCCc3cccc1c32)c1cccs1,test_scaffolds
CCCNC(=O)CCc1nc(-c2cnccn2)no1,test_scaffolds
CC(=O)Nc1ccc(OCCOc2cccc(C)c2)cc1,test_scaffolds
COc1cccc(-c2cc3ccc(OC(C)=O)cc3oc2=O)c1,test_scaffolds
CCOc1cccc(Cc2cn(CCC#N)c(=O)[nH]c2=O)c1,test_scaffolds
CCOCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1Cl,test_scaffolds
O=C(NCCNC(=O)C1CC=CCC1)C1CC=CCC1,test_scaffolds
O=C(Nc1ccccc1F)N(CCO)C1CCCCC1,test_scaffolds
COc1ccc(OC)c(NC(=O)N(CCC#N)C2CCCCC2)c1,test_scaffolds
O=C(Nc1ccccc1C(=O)c1ccccn1)c1ccccc1,test_scaffolds
C=CCNc1nc(C2(C)CC3(CC(C)OC3=O)C(=O)O2)cs1,test_scaffolds
CCOC(=O)CNC(=O)c1sc2nc(C)cc(C)c2c1N,test_scaffolds
O=C(CCCOc1ccc(Cl)cc1)N1CCOCC1,test_scaffolds
CC(C)(C)c1ccc(OCCCC(=O)N2CCOCC2)cc1,test_scaffolds
Cc1ccc(OCCCC(=O)N2CCOCC2)cc1,test_scaffolds
CCOC(=O)c1cnc2c(OC)cccc2c1NCCO,test_scaffolds
COc1ccc(OCCCC(=O)Nc2ccc3c(c2)OCO3)cc1,test_scaffolds
COc1ccc(OCCCC(=O)N2CCCc3ccccc32)cc1,test_scaffolds
CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1NCCO,test_scaffolds
CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1NCCCO,test_scaffolds
CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCCO,test_scaffolds
CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCCCO,test_scaffolds
COCCNc1ccnc2c(C)cc(Cl)cc12,test_scaffolds
O=C(CCCOc1ccccc1)Nc1ccc2c(c1)OCO2,test_scaffolds
Cc1ccc(C)c(OCCCC(=O)N2CCOCC2)c1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
Cc1cccc(OCCCC(=O)N2CCOCC2)c1C,test_scaffolds
Cc1cc(OCCCC(=O)N2CCOCC2)cc(C)c1Cl,test_scaffolds
Nn1c(SCC(=O)N2CCOCC2)nnc1-c1ccncc1,test_scaffolds
CCOCCn1c(N2CC(C)CC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CCCCOc1ccc(-c2csc(NC(C)=O)n2)cc1,test_scaffolds
CN(C)S(=O)(=O)Oc1cccc2cccnc12,test_scaffolds
O=S(=O)(NCCCn1ccnc1)c1cc(Cl)ccc1Cl,test_scaffolds
CC1=Nc2nc(CCCO)nn2C(c2cccs2)C1C(N)=O,test_scaffolds
COc1ccc(N2Cc3ccccc3C=C2N)cc1,test_scaffolds
COc1ccc(-c2csc3nc(=O)c(C)nn23)cc1,test_scaffolds
C=CCNc1nc(N)c(C(=O)c2ccccc2)s1,test_scaffolds
COCCn1c(N2CC(C)CC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CCCCCCn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
O=C(Nc1nc2ccc(F)cc2s1)c1ccco1,test_scaffolds
O=S1(=O)N=C(C2CC=CC2)Nc2cc(Cl)c(Cl)cc21,test_scaffolds
O=c1[nH]c(-c2ccccc2O)nc2ccc(Cl)cc12,test_scaffolds
COc1ccc(C(=O)NCCn2cnc3ccccc32)cc1,test_scaffolds
CCCCCn1c(N2CC(C)CC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CCOCCOC(=O)c1nc2cc(Cl)ccc2o1,test_scaffolds
CCOCCn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
CC(=O)Oc1ccccc1-c1cc2ccccc2oc1=O,test_scaffolds
Cn1c(=O)c2c(-c3ccccc3)onc2n(C)c1=O,test_scaffolds
CCOCCn1c(N2CCCC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
COCCn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CCOCCn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
COC(=O)C1OC(C)(c2ccccc2)OC1C(=O)OC,test_scaffolds
COCCn1c(N2CCCC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CCn1c(=O)c2c(NC)snc2n(CC)c1=O,test_scaffolds
C=CCNc1nc(N)c(C(=O)c2ccc(F)cc2)s1,test_scaffolds
CCCn1nc(NC(=O)c2cccnc2)c2cc3cccc(C)c3nc21,test_scaffolds
C=CCOC(=O)CCCc1nc2cccc3nc(C)nc(n1)-n-3-2,test_scaffolds
O=C(COc1ccc(Cl)cc1Cl)Nn1cnnc1,test_scaffolds
CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCC(C)CC2)s1,test_scaffolds
COc1ccccc1OCCCC(=O)N1CCOCC1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(C)cc2)s1,test_scaffolds
CCCOc1ccc(-c2csc(NC(C)=O)n2)cc1,test_scaffolds
CCCOc1ccc(-c2csc(NC(=O)COC)n2)cc1,test_scaffolds
COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2,test_scaffolds
CCOC(=O)c1cnc2c(CC)cccc2c1NCCO,test_scaffolds
CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1NCCO,test_scaffolds
Cc1ccc(OCCCC(=O)N2CCOCC2)c(C)c1,test_scaffolds
CCOCn1c(Sc2ccccc2)c(C(C)C)c(=O)[nH]c1=O,test_scaffolds
CCCCc1nnc(NC(=O)COc2ccccc2Cl)s1,test_scaffolds
NS(=O)(=O)c1ccc2nc(NC(=O)c3ccncc3)sc2c1,test_scaffolds
Cc1cc(C)c(C#N)c(SCc2cn3ccccc3n2)n1,test_scaffolds
CSc1nnc(N)n1Cc1cccc2ccccc12,test_scaffolds
CC(OC(=O)c1cccs1)C(=O)Nc1ccc(F)cc1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1cccs1,test_scaffolds
CCSc1nnc(N)n1Cc1cccc2ccccc12,test_scaffolds
CC(=O)Nc1ccc(-c2cc3cc(C)[nH]c(=O)n3c2)cc1,test_scaffolds
O=C(CSc1nnc2ccc3ccccc3n12)Nc1nccs1,test_scaffolds
CC(O)c1nc2ccccc2n1CCCc1ccccc1,test_scaffolds
OCc1nc2ccccc2n1CCCc1ccccc1,test_scaffolds
CCCn1c(CNC(=O)Cc2ccccc2)nc2ccccc21,test_scaffolds
COc1ccc(NC(=O)COC(=O)c2cccs2)cc1,test_scaffolds
CCOc1ccc(NC(=O)COC(=O)c2cccs2)cc1,test_scaffolds
Cc1ccc(C)c(NC(=O)COC(=O)c2cccs2)c1,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1cccc(Cl)c1,test_scaffolds
Cc1ccccc1NC(=O)COC(=O)c1cccs1,test_scaffolds
COc1ccccc1NC(=O)COC(=O)c1cccs1,test_scaffolds
Cc1sc2ncn(CCC(=O)OCc3ccccc3)c(=O)c2c1C,test_scaffolds
COc1ccccc1NC(=O)C(C)OC(=O)c1cccs1,test_scaffolds
O=C(Oc1ccc2oc(-c3ccco3)cc(=O)c2c1)c1ccncc1,test_scaffolds
CC(OC(=O)c1cccs1)C(=O)Nc1ccccc1,test_scaffolds
OCCN(Cc1ccccc1)c1ncnc2sc3c(c12)CCCC3,test_scaffolds
Cc1c(Nc2ncnc3[nH]cnc23)c(=O)n(-c2ccccc2)n1C,test_scaffolds
Cc1nc2ccccc2c(=O)n1CCOC(=O)c1ccncc1,test_scaffolds
CC1(c2ccc(Br)cc2)OCC(COC(N)=O)O1,test_scaffolds
CC1(c2ccc(Cl)cc2)OCC(COC(N)=O)O1,test_scaffolds
CCn1cc(C(C)=O)c(=O)c2cc3c(cc21)OCO3,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2CCC(C)CC2)cc1,test_scaffolds
CCN(CC)C(=O)C1CC(=O)OC1c1ccccc1,test_scaffolds
CC1(c2ccc(Br)cc2)OCC(CO)O1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
Nc1ncnc2[nH]c(SCCOc3ccccc3)nc12,test_scaffolds
Cc1ccc(S(=O)(=O)N2C(=O)C(=O)c3ccccc32)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCOC(=O)Nc2ccccc2)cc1,test_scaffolds
CC(=O)c1ccc(OCCOc2ccc(C(C)=O)cc2)cc1,test_scaffolds
CC(=O)c1ccc(OCCOc2ccc(C#N)cc2)cc1,test_scaffolds
N#CCSc1nc(-c2cccnc2)ccc1C#N,test_scaffolds
Nc1ncn(CC(O)CO)c2nc(NCCO)nc1-2,test_scaffolds
CCCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CCCCOc1ccc(C(=O)Nc2nnc(CC)s2)cc1,test_scaffolds
O=C(NC1CCOC1=O)c1ccc(Br)cc1,test_scaffolds
Cc1ccc(CNc2ncnc3c2cnn3C2CCCCO2)cc1,test_scaffolds
CCOC(=O)C1(Cc2ccccc2C#N)CCCCC1=O,test_scaffolds
COCCc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
COCCc1nnc(NC(=O)c2cccc(C)c2)s1,test_scaffolds
COCCc1nnc(NC(=O)c2ccc(C)cc2)s1,test_scaffolds
O=C(CCCOc1ccc(Cl)cc1Cl)N1CCOCC1,test_scaffolds
O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccncc1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)c(C)c1,test_scaffolds
O=C(CCCc1ccccc1)Nc1ccc(O)cc1,test_scaffolds
CCOC(=O)C1CCc2oc3ccc(O)cc3c2C1=O,test_scaffolds
CC(O)C(O)C1CNc2nc(N)[nH]c(=O)c2N1C(=O)c1cccnc1,test_scaffolds
C=CCOc1ccc(C(=O)NC(C)C2COc3ccccc3O2)cc1,test_scaffolds
CCCOc1ccc(CC2=NC(C)(CO)CO2)cc1,test_scaffolds
CC(=O)N(CCC(c1ccco1)C(C)C)Cc1ccc2c(c1)OCO2,test_scaffolds
COCCN1CC(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O,test_scaffolds
CC12C(=O)N(CCCO)CC(=O)N1CCc1c2[nH]c2ccccc12,test_scaffolds
CCC(NC(=O)C1(C)CC1(Cl)Cl)c1ccc(C)cc1,test_scaffolds
CC1(C)CC(C(CCCO)C(=O)c2ccccc2)CCO1,test_scaffolds
Nc1ncn(CCCO)c2nc(NCCO)nc1-2,test_scaffolds
CCCCN1CC(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O,test_scaffolds
CC(C)CN1CC(=O)N2CCc3c([nH]c4ccc(F)cc34)C2(C)C1=O,test_scaffolds
CCC(C)N1CC(=O)N2CCc3c([nH]c4ccc(F)cc34)C2(C)C1=O,test_scaffolds
CN1CC(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O,test_scaffolds
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(CCO)C(=O)C31C,test_scaffolds
C=CCN1CC(=O)N2CCc3c([nH]c4ccc(OC)cc34)C2(C)C1=O,test_scaffolds
CN1CC(=O)N2CCc3c([nH]c4ccc(F)cc34)C2(C)C1=O,test_scaffolds
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(C(C)C)C(=O)C31C,test_scaffolds
CC12C(=O)N(CCO)CC(=O)N1CCc1c2[nH]c2ccccc12,test_scaffolds
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(C)C(=O)C31C,test_scaffolds
CCCCCN1CC(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O,test_scaffolds
COc1ccccc1C(=O)C(CCCO)C1CCOC(C)(C)C1,test_scaffolds
COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CNC(=O)C31C,test_scaffolds
Nc1nonc1C(=O)NCCNC(=O)c1ccco1,test_scaffolds
COc1ccc(C(=O)C(CCCO)C2CCOC(C)(C)C2)cc1,test_scaffolds
CCOC(=O)C(Cc1ccccc1)NC(=O)Nc1ccccc1,test_scaffolds
COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1Cl,test_scaffolds
COCCCN1CC(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O,test_scaffolds
CCCSc1nnc(NC(=O)c2cccc(OC(C)=O)c2)s1,test_scaffolds
N#CCSc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)c1)OCc1ccco1,test_scaffolds
CC(=O)Nc1cccc(OCCOc2cccc(NC(C)=O)c2)c1,test_scaffolds
CC(=O)Nc1ccc(OCCOc2ccc(NC(C)=O)cc2)cc1,test_scaffolds
O=C(NCCSc1ccccc1)c1ccc2ccccc2n1,test_scaffolds
O=C(NCCOc1cccc2cccnc12)c1cccs1,test_scaffolds
CN1C(=O)C(C(=O)Nc2ccccc2F)c2ccccc21,test_scaffolds
CC1(C)COC(Cc2ccc(Br)cc2)=N1,test_scaffolds
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1CO,test_scaffolds
C=CCNc1nc(N)c(C(=O)c2ccc(Cl)cc2)s1,test_scaffolds
OSCCSc1nc2cc(Cl)ccc2o1,test_scaffolds
CCOC(=O)C12C(=O)C(=O)NC1(c1ccccc1)C1OCCCC12,test_scaffolds
N#CCCN(CC1COc2ccccc2O1)C(=O)c1ccccc1,test_scaffolds
Cn1c(=O)c2c(S(C)=O)snc2n(C)c1=O,test_scaffolds
Nn1cnn2c(SCC(=O)Nc3nccs3)nnc12,test_scaffolds
CCOCc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2cc(Cl)ccc2Cl)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2c(OC)cccc2OC)s1,test_scaffolds
Nn1c(SCC(=O)Nc2nccs2)nnc1-c1cccnc1,test_scaffolds
CCCNc1nc(N)nc(-c2cc(Cl)ccc2OC)n1,test_scaffolds
CC(C)(C)c1nnc2sc(-c3cnccn3)nn12,test_scaffolds
Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)cc1,test_scaffolds
CN1C(=O)C(NC(=O)c2cccs2)(C(F)(F)F)N=C1O,test_scaffolds
Cc1cc(Nc2ccc(F)cc2F)n2ncnc2n1,test_scaffolds
CCC(=O)Nc1c(-c2ccccc2Cl)c(=O)c2ccccc2n1C,test_scaffolds
C=CCNc1nc(C2(C)CC3(CC(C)(C)OC3=O)C(=O)O2)cs1,test_scaffolds
CC(=O)Nc1nnc(SCCOc2ccccc2)s1,test_scaffolds
COc1cc(-c2noc(-c3ccco3)n2)cc(OC)c1OC,test_scaffolds
N#CC1C(=O)N=C(N2CCOCC2)NC1c1ccccc1,test_scaffolds
COCCn1c(C)nc2c(c(=O)c3ccccc3n2C)c1=O,test_scaffolds
COc1ccc(-n2cnc3cc(NCc4ccncc4)ccc32)cc1,test_scaffolds
CC(C)CN1C(=O)NC(NC(=O)c2ccccc2)(C(F)(F)F)C1=O,test_scaffolds
O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,test_scaffolds
O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2F)CC1,test_scaffolds
CC1CC2(CCCCC2)N2C(=O)C(=O)c3cccc1c32,test_scaffolds
Cn1c2c(c(=O)n(C)c1=O)C(CC(=O)Nc1ccccc1)C(=O)N2,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)Nc2nccs2)o1,test_scaffolds
CCC(=O)Nc1c(-c2ccc(OC)cc2)c(=O)c2ccccc2n1C,test_scaffolds
Cc1nc2c3cc(F)ccc3n(Cc3ccc(F)cc3)c2s1,test_scaffolds
CSc1nsc(SCC(=O)Nc2cccc(F)c2)n1,test_scaffolds
O=C(CC1OC(=O)c2ccccc21)c1ccc2c(c1)OCO2,test_scaffolds
CCc1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1,test_scaffolds
CCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1Cc1ccco1,test_scaffolds
Cc1cc(Nc2ccccc2N2CCOCC2)n2ncnc2n1,test_scaffolds
CSc1nsc(SCC(=O)Nc2ccc(F)cc2)n1,test_scaffolds
CCOC(=O)C1C(=O)N=C(N2CCOCC2)NC1C(C)C,test_scaffolds
COc1ccccc1-n1cnc2cc(NCc3ccncc3)ccc21,test_scaffolds
Cc1cc(SCC(N)=O)n2ncc(-c3ccccc3)c2n1,test_scaffolds
COc1ccc(-c2cc3ccc(OCC#N)cc3oc2=O)cc1OC,test_scaffolds
O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)cc2o1,test_scaffolds
Cc1cc(-c2nnc(SCCC(=O)N3CCCCCC3)o2)no1,test_scaffolds
CCn1c(=O)[nH]c2nc(SCc3ccccc3Cl)ncc2c1=O,test_scaffolds
Cc1cc(=O)n2c(C)nc(N3CCc4ccccc43)nc2n1,test_scaffolds
COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C,test_scaffolds
COCCn1c(C(C)C)nc2c(c(=O)c3ccccc3n2C)c1=O,test_scaffolds
COCCNc1cc(C)nc2c(-c3ccccc3)c(C)nn12,test_scaffolds
CN1C(=O)NC(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C1=O,test_scaffolds
FC(F)(F)c1nnc2sc(-c3cnccn3)nn12,test_scaffolds
N#CC1C(=O)N=C(N2CCOCC2)NC12CCCCC2,test_scaffolds
O=C(CCc1nc(-c2ccccc2Cl)no1)NCc1cccnc1,test_scaffolds
CCn1c(NC(=O)C(C)C)c(-c2ccccc2)c(=O)c2ccccc21,test_scaffolds
CCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1CCOC,test_scaffolds
CC(C)c1nnc(NC(=O)COc2ccc(F)cc2)s1,test_scaffolds
COCCN(CCOC)C(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1nnc(NC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)s1,test_scaffolds
CCC(=O)Nc1c(-c2ccccc2)c(=O)c2ccccc2n1C,test_scaffolds
COc1cc(CO)ccc1Oc1nc2ccccc2n2cnnc12,test_scaffolds
COc1ccc(-c2c(C)c3cc(F)ccc3oc2=O)cc1,test_scaffolds
COc1ccc(-c2c(C)c3cc(F)ccc3oc2=O)cc1OC,test_scaffolds
Cc1c(-c2ccc(O)cc2)c(=O)oc2ccc(F)cc12,test_scaffolds
Cc1c(-c2ccccc2)c(=O)oc2ccc(F)cc12,test_scaffolds
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1C(F)(F)F,test_scaffolds
CCCSc1nnc(NC(=O)COc2ccccc2F)s1,test_scaffolds
N#CC1(c2ccccc2)CCC(=O)N1Cc1ccccc1,test_scaffolds
COCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
C=CCSc1nc(-c2cccnc2)ccc1C#N,test_scaffolds
O=C(OCCCC(=O)N1CCOCC1)c1ccccc1,test_scaffolds
CC1(C)Nc2ccccc2N(CC(=O)N2CCCCC2)C1=O,test_scaffolds
C=CCNc1ncnc2c1sc1nc(C)c3c(c12)CC(C)(C)OC3,test_scaffolds
COc1ccc(S(=O)(=O)N2C(=O)C(=O)c3ccccc32)cc1,test_scaffolds
COc1ccc(C2(CNCO)CCCC2)cc1OC,test_scaffolds
CCCCCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
Cc1nc2sc3c(NCCO)ncnc3c2c2c1COC(C)(C)C2,test_scaffolds
CCCCOc1ccc(CC2=NC(C)(CO)CO2)cc1,test_scaffolds
C=CCNc1nc(-c2ccc(OC)cc2OC)cs1,test_scaffolds
Nc1nnc(-c2noc(C(Cl)(Cl)Cl)n2)o1,test_scaffolds
C=CCNc1nc(N)c(C(=O)c2ccc3c(c2)OCO3)s1,test_scaffolds
CCOC(=O)C1C(=O)N=C(N2CCOCC2)NC1c1ccccc1,test_scaffolds
Cn1nnnc1SCC(=O)Nc1nc(=O)c2ccccc2s1,test_scaffolds
O=C(c1cnn2cccnc12)N1CCN(c2ccccc2)CC1,test_scaffolds
Cn1c(=O)c2cc3c(nc2n(C)c1=O)CC(c1ccccc1)CC3=O,test_scaffolds
COc1cc(Nc2cc(C)nc3ncnn23)cc(OC)c1,test_scaffolds
COCCCn1c(C(C)C)nc2c(c(=O)c3ccccc3n2C)c1=O,test_scaffolds
COc1ccccc1C(=O)Nc1n[nH]c(-c2ccccc2N)n1,test_scaffolds
CC(C)n1cnc2cc(NCc3ccco3)ccc21,test_scaffolds
ClC1(Cl)CC1CSc1nn2cnnc2o1,test_scaffolds
c1ccc(-n2cnc3cc(NCc4ccncc4)ccc32)cc1,test_scaffolds
Cc1nnc(SCC(=O)Nn2cnnc2)s1,test_scaffolds
COCCn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
COc1ccc(OC)c(C(=O)c2nc3c(n2O)CCCCC3)c1,test_scaffolds
CC(=O)C(C)Sc1cc(C)nc2c(-c3ccccc3)cnn12,test_scaffolds
CC(C)(C)C(=O)C1(n2cncn2)Oc2ccccc2C1O,test_scaffolds
FC(F)(F)c1nnc2sc(-c3ccco3)nn12,test_scaffolds
COc1ccccc1C(=O)Nc1n[nH]c(-c2ccncc2)n1,test_scaffolds
Cc1cccc(-c2noc(CCC(=O)NCc3cccnc3)n2)c1,test_scaffolds
Cn1c2c(c(=O)n(C)c1=O)C(CC(=O)Nc1ccccc1F)C(=O)N2,test_scaffolds
Nc1ccccc1-c1nc(NC(=O)c2ccc(Cl)cc2)n[nH]1,test_scaffolds
COc1ccc(Nc2cc(C)nc3ncnn23)cc1OC,test_scaffolds
COC(=O)c1cc(=O)n2c(=O)c(C)nnc2s1,test_scaffolds
COc1ccc(NC(=O)N2CCN(c3ncccn3)CC2)cc1,test_scaffolds
CC(C)c1nc2oc3c(N4CCOCC4)ncnc3c2c2c1CCC2,test_scaffolds
Cc1nc2c3cc(F)ccc3n(Cc3ccccc3F)c2s1,test_scaffolds
CC(C)C(=O)Nc1c(-c2ccccc2)c(=O)c2ccccc2n1C,test_scaffolds
O=C(COc1ccccc1)Nc1ccc2c(c1)nc1n2CCOC1,test_scaffolds
O=C1CC(c2ccco2)Cc2nc3nc4ccccc4n3cc21,test_scaffolds
CCOC(=O)c1cnc(NCc2ccccc2)nc1C,test_scaffolds
c1ccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)nc1,test_scaffolds
COCCNc1cc(C)nc2c(-c3ccc(Cl)cc3)cnn12,test_scaffolds
O=C(CSc1nn2cnnc2s1)N1CCCc2ccccc21,test_scaffolds
CCCCCn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
Cn1c2ccc(F)cc2c2ncn(CCc3ccccc3)c(=O)c21,test_scaffolds
Cc1cc(=O)n2cnc(N3CCc4ccccc43)nc2n1,test_scaffolds
NC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)cs1,test_scaffolds
CSc1nsc(SCC(=O)Nc2cccc(C(C)=O)c2)n1,test_scaffolds
Cc1nc2c3cc(F)ccc3n(CCc3ccccc3)c2s1,test_scaffolds
Cc1cc(-n2c(=O)c(C#N)cc3c(=O)n4cccc(C)c4nc32)no1,test_scaffolds
COc1ccc(-c2noc(CCC(=O)NCc3cccnc3)n2)cc1,test_scaffolds
O=C1CSc2nnc(C3COc4ccccc4O3)n2N1,test_scaffolds
COc1ccccc1NC(=O)CSc1nc(SC)ns1,test_scaffolds
Cc1ccc(OCC(=O)Nc2ccc3c(c2)nc2n3CCOC2)cc1,test_scaffolds
CC(=O)c1sc(NCCOc2ccc(C)cc2)nc1C,test_scaffolds
CN1C(=O)NC(NC(=O)c2ccc(F)cc2)(C(F)(F)F)C1=O,test_scaffolds
CCCOC(=O)c1ccc(Nc2cc(C)nc3ncnn23)cc1,test_scaffolds
CN1C(=O)NC(NC(=O)c2ccccc2F)(C(F)(F)F)C1=O,test_scaffolds
C=CCNc1nc(-c2ccc(NC(C)=O)cc2)cs1,test_scaffolds
O=C(Nc1ccn(C2OC(CO)CC2O)c(=O)n1)c1ccccc1,test_scaffolds
COCc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,test_scaffolds
CC1(C)NS(=O)(=O)N(CCc2c[nH]c3ccccc23)C1=O,test_scaffolds
COc1cc2nccc(Cl)c2c(OC)c1OC,test_scaffolds
COc1cc(NC(=O)c2ccccc2)nc(OC)n1,test_scaffolds
Fc1ccc(-n2nnnc2-c2c[nH]c3ccc(F)cc23)cc1,test_scaffolds
Cc1ccc(-n2nnnc2-c2c[nH]c3ccc(F)cc23)cc1,test_scaffolds
C=CCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1OC,test_scaffolds
Cc1ccc2c(c1)c1ncnc(N3CCC4(CC3)OCCO4)c1n2C,test_scaffolds
c1ccc(CNc2nc3sc4c(c3c3ncnn23)CCCC4)nc1,test_scaffolds
COCCn1c(N2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
COCCNc1cc(C)nc2c(-c3ccccc3)cnn12,test_scaffolds
Cc1ccc2[nH]c3c(N4CCC5(CC4)OCCO5)ncnc3c2c1,test_scaffolds
COc1cccc2[nH]c3c(N4CCC5(CC4)OCCO5)ncnc3c12,test_scaffolds
O=C(c1ccc2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
CCCCCn1c(Sc2ncccn2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CC(C)c1nnc(NC(=O)COc2ccccc2F)s1,test_scaffolds
CCCCn1nc(NC(=O)c2cccnc2)c2cc3ccccc3nc21,test_scaffolds
COc1cccc(N2CCN(C(=O)c3ccc4ccccc4n3)CC2)c1,test_scaffolds
COc1ccc(-n2nnnc2SCC(=O)Nc2nnn(C)n2)cc1,test_scaffolds
Cc1cc(SCC#N)n2ncc(-c3ccccc3)c2n1,test_scaffolds
COC(=O)Cc1nnc(NC(=O)c2ccc(Cl)cc2)s1,test_scaffolds
O=C(CSc1nn2cnnc2s1)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1Cc1ccco1,test_scaffolds
C=C(C)Cn1c(N2CC(C)CC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
CC(=O)Nc1c(-c2ccccc2Cl)c(=O)c2ccccc2n1C,test_scaffolds
CC1=CC(C)(C)C=C2NC(c3ccccc3)=CC(=O)N12,test_scaffolds
COc1ccc(-c2c(NC(C)=O)n(C)c3ccccc3c2=O)cc1,test_scaffolds
CCOCCc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
Cc1cc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)no1,test_scaffolds
O=C(CCSc1nn2cnnc2s1)N1CCOCC1,test_scaffolds
Cc1cc(NCCOCCO)n2ncc(-c3ccc(Cl)cc3)c2n1,test_scaffolds
Cc1cc(SCC(N)=O)n2nc(C)c(-c3ccccc3)c2n1,test_scaffolds
Cc1ccc(NC(=O)CC2C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1,test_scaffolds
N#CCCc1cccc(NC(=O)c2cnn3cccnc23)c1,test_scaffolds
Nc1ccccc1-c1nc(NC(=O)c2ccccc2)n[nH]1,test_scaffolds
COc1ccc(C(=O)Nc2n[nH]c(-c3ccccc3N)n2)cc1,test_scaffolds
COc1cc(Nc2cc(C)nc3ncnn23)cc(OC)c1OC,test_scaffolds
Cc1nc2c3cc(F)ccc3n(Cc3ccccc3)c2s1,test_scaffolds
COC(=O)Cc1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
Cc1ccc(C(=O)Nc2nc3ccccc3n3nnnc23)cc1,test_scaffolds
CC(C)Cn1nc(NC(=O)c2cccnc2)c2cc3ccccc3nc21,test_scaffolds
COC(=O)CSc1cc(C)nc2c(-c3ccccc3)cnn12,test_scaffolds
COC(=O)Cc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
COCCn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
O=C(COc1ccccc1F)Nc1nncs1,test_scaffolds
CCOC(=O)c1c(C)nc2n(C)c3ccccc3n12,test_scaffolds
Cc1nnc(NC(=O)c2cccc(C(F)(F)F)c2)s1,test_scaffolds
O=C(COc1ccc(Cl)cc1)Nc1nnc(-c2ccco2)s1,test_scaffolds
COC(=O)c1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n(N)c1=O,test_scaffolds
CC(=O)c1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,test_scaffolds
CCCCNS(=O)(=O)c1ccc(OCC)c2ncccc12,test_scaffolds
CCN(CC)C(=O)c1cc2c(=O)oc3ccccc3c2s1,test_scaffolds
O=C(NC1CC1)C1c2ccccc2C(=O)N2CCc3ccccc3C12,test_scaffolds
NC(=O)c1ccccc1NC(=O)C1(c2cccs2)CCOCC1,test_scaffolds
CCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCCCn2ccnc2)c1,test_scaffolds
CC1Cc2ccccc2N1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
CCCCN(CC)S(=O)(=O)c1cccc2cccnc12,test_scaffolds
CCCCN(C)S(=O)(=O)c1cccc2cccnc12,test_scaffolds
COCCCNS(=O)(=O)c1cccc2cccnc12,test_scaffolds
Cc1cc(NC(=O)c2cc(C(C)C)on2)n(-c2ccccc2)n1,test_scaffolds
CCCc1cc(C(=O)Nc2cc(C)nn2-c2ccccc2)no1,test_scaffolds
Cc1cc(NC(=O)c2cc(CC(C)C)on2)n(-c2ccccc2)n1,test_scaffolds
O=C(NC1CCCC1)c1noc2c1CCc1ccccc1-2,test_scaffolds
COc1ccc2c(c1)CCc1c(C(=O)N3CCCC3)noc1-2,test_scaffolds
O=C(CSc1ncnc2c1oc1ccccc12)N1CCCCCC1,test_scaffolds
CS(=O)(=O)c1ccc2sc(NC(=O)c3ccco3)nc2c1,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1C,test_scaffolds
CCCCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,test_scaffolds
CCCSc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
Cc1ccccc1OCCSc1nc2c(N)ncnc2[nH]1,test_scaffolds
N#CCCn1nc(-c2ccccc2)cc1-c1ccccc1,test_scaffolds
O=C(CSc1ncn[nH]1)c1ccc(O)cc1O,test_scaffolds
c1coc(C2OCC3(CO2)COC(c2ccco2)OC3)c1,test_scaffolds
Cc1cc(C)c(C#N)c(SCc2cn3c(C)cccc3n2)n1,test_scaffolds
O=C(CSc1cnc2ccccc2n1)Nc1ccc(F)cc1,test_scaffolds
Cc1cccc(OCCSc2nc3c(N)ncnc3[nH]2)c1,test_scaffolds
CC(=O)OCC#CCSc1nc2ccccc2o1,test_scaffolds
COc1cccc(OC)c1OCCCc1c(C)n[nH]c1C,test_scaffolds
COc1ccc(C(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
C=CCNC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)n1,test_scaffolds
Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(C)cc(C)nn23)cc1,test_scaffolds
Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(C)cc(C)nn23)c1,test_scaffolds
COc1ccccc1-c1c(C)nn2c(C)cc(C)nc12,test_scaffolds
Fc1ccccc1N1CCN(c2ncccn2)CC1,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cc1ccccc1,test_scaffolds
c1ccc2c(OCCCn3ccnc3)cccc2c1,test_scaffolds
COc1ccc(OCCCc2c(C)n[nH]c2C)cc1,test_scaffolds
CCn1c2ccccc2n2c(C(=O)OC)c(C)nc12,test_scaffolds
O=C(CSc1nc2ncccc2[nH]1)Nc1ccc(F)cc1,test_scaffolds
CC(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12,test_scaffolds
CCOC(=O)C1=C(CC)NC2(O)c3ccccc3C(=O)C12O,test_scaffolds
Cc1cc(=O)n(-c2nc(-c3ccccc3)cs2)[nH]1,test_scaffolds
COCc1nnc(NC(=O)COc2ccc(Cl)cc2)s1,test_scaffolds
C=CCNc1nc(-c2ccc(F)cc2F)cs1,test_scaffolds
N#Cc1c(NC(=O)c2cc(-c3cccs3)on2)sc2c1CCC2,test_scaffolds
Cc1cccc(N(C)c2cc(C)nc3nc(C)nn23)c1,test_scaffolds
Cc1cccc(N(C)c2cc(C)nc3ncnn23)c1,test_scaffolds
O=C(NC1CC1)c1ccc(CS(=O)(=O)c2ccccc2)o1,test_scaffolds
O=C(CSc1ccccn1)Nc1ccc(Cl)cn1,test_scaffolds
O=C(CSc1nc2ncccc2[nH]1)Nc1ccc(Cl)c(F)c1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1,test_scaffolds
Cc1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1,test_scaffolds
O=C(CSc1nc2ncccc2[nH]1)Nc1ccc(Cl)cc1,test_scaffolds
O=C(CSc1nc2ncccc2[nH]1)Nc1ccccc1,test_scaffolds
CCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1,test_scaffolds
CC(=O)c1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1,test_scaffolds
CCCCS(=O)c1sc2nc(C)cc(C)c2c1N,test_scaffolds
COc1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1,test_scaffolds
Nc1ncnc2[nH]c(SCCOc3ccccc3F)nc12,test_scaffolds
Cc1cc(C)c(C#N)c(SCc2nc3ccccc3[nH]2)n1,test_scaffolds
CCCCNS(=O)(=O)c1ccc(OC)c2ncccc12,test_scaffolds
COC(=O)C(O)(c1cc(C)c2cccnc2c1O)C(F)(F)F,test_scaffolds
O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCOCC1,test_scaffolds
COc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)cc1,test_scaffolds
C#CCSc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
N#Cc1cnn2c(N)c(-c3ccc(F)cc3)cnc12,test_scaffolds
N#Cc1cnn2c(N)c(-c3ccc(Cl)cc3)cnc12,test_scaffolds
COc1ccc(-c2cnc3c(C#N)cnn3c2N)cc1,test_scaffolds
CC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1,test_scaffolds
CC(C)(CO)CNC(=O)C1(c2ccccc2)CCCC1,test_scaffolds
CCOC(=O)c1ccc(C2CCCC(=O)C2)s1,test_scaffolds
COC1C(O)C(CO)OC1n1ccc(=O)[nH]c1=O,test_scaffolds
COc1ccccc1C(=O)CCCC1OCC(C)(C)CO1,test_scaffolds
COc1cccc(C(=O)CCCC2OCC(C)(C)CO2)c1,test_scaffolds
COc1cccc(C(=O)CCCC2OCC(C)(C)CO2)c1OC,test_scaffolds
COc1ccc(C(=O)CCCC2OCC(C)(C)CO2)cc1OC,test_scaffolds
CC1(C)COC(CCCC(=O)c2cccc(C#N)c2)OC1,test_scaffolds
CC1(C)COC(CCCC(=O)c2ccc(C#N)cc2)OC1,test_scaffolds
O=C(CCC1OCCCO1)c1ccc(Cl)c(Br)c1,test_scaffolds
CC1(C)COC(Cc2cccc(Br)c2)=N1,test_scaffolds
Cc1c[nH]c(-c2nnc(-c3[nH]cc(C)c3C)n2N)c1C,test_scaffolds
CS(=O)(=O)c1nc(-c2ccccc2)c(-c2ccccc2)o1,test_scaffolds
Cn1c(Cc2ccc(Cl)cc2)nnc1SCC(N)=O,test_scaffolds
COc1ccc(Cc2nnc(SCC(N)=O)n2C)cc1,test_scaffolds
Cc1nc(N)c2nc(C)c(=O)n(C3CC(O)C(CO)O3)c2n1,test_scaffolds
Cc1nc2c(N)ncnc2n(C2CC(O)C(CO)O2)c1=O,test_scaffolds
COC(=O)c1sc(-c2cccc(OC)c2)cc1N,test_scaffolds
COC(=O)c1sc(-c2ccc(OC)cc2)cc1N,test_scaffolds
CCOc1ccc(-c2cc(N)c(C(=O)OC)s2)cc1,test_scaffolds
COC(=O)c1sc(-c2ccc(OC)cc2)c(C)c1N,test_scaffolds
COC(=O)c1sc(-c2ccc(O)cc2)c(C)c1N,test_scaffolds
COC(=O)c1sc(-c2cccc(OC)c2)c(C)c1N,test_scaffolds
COc1ccc2nc3c(c(C(N)=O)c2c1)CCCC3,test_scaffolds
Cc1cccn2cc(-c3ccc4c(c3)OCO4)nc12,test_scaffolds
COc1ccc(Br)c2ccc(C)nc12,test_scaffolds
CCOC(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F,test_scaffolds
Cn1nccc1CNc1cccc(C(F)(F)F)c1,test_scaffolds
Cn1nccc1CNc1ccccc1C(F)(F)F,test_scaffolds
Cn1nccc1CNc1ccc(C(F)(F)F)cc1,test_scaffolds
CCn1nccc1CNc1cccc(C(F)(F)F)c1,test_scaffolds
CCn1nccc1CNc1cc(OC)ccc1OC,test_scaffolds
CCn1nccc1CNc1ccccc1C(F)(F)F,test_scaffolds
CCn1nccc1CNc1cc(OC)cc(OC)c1,test_scaffolds
CCn1nccc1CNc1ccc(C(F)(F)F)cc1,test_scaffolds
FC(F)(F)C1CC(c2ccco2)Nc2ccnn21,test_scaffolds
Cc1ccc(C2CC(C(F)(F)F)n3nccc3N2)o1,test_scaffolds
Cn1ncc(N)c1C(=O)NCCn1cc(Br)cn1,test_scaffolds
Cn1ncc(N)c1C(=O)NCCn1cc(Cl)cn1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)c2nn(C)cc2N)n1,test_scaffolds
Cc1nn(CCCNC(=O)c2nn(C)cc2N)c(C)c1Cl,test_scaffolds
Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1nn(C)cc1N,test_scaffolds
Cc1ccn(CCCNC(=O)c2nn(C)cc2N)n1,test_scaffolds
Cc1nn(CCCNC(=O)c2nn(C)cc2N)cc1Cl,test_scaffolds
Cc1ccnn1CCCNC(=O)c1nn(C)cc1N,test_scaffolds
Cc1cnn(CCCNC(=O)c2nn(C)cc2N)c1,test_scaffolds
Cn1cc(N)c(C(=O)NCCCn2cc(Cl)cn2)n1,test_scaffolds
Cc1c(Cl)cnn1CCCNC(=O)c1nn(C)cc1N,test_scaffolds
CCn1ncc(N)c1C(=O)NCCn1cc(Br)cn1,test_scaffolds
CCn1ncc(N)c1C(=O)NCCn1cc(Cl)cn1,test_scaffolds
CCn1cc(N)c(C(=O)NCCCn2nc(C)cc2C)n1,test_scaffolds
CCn1cc(N)c(C(=O)NCCCn2nc(C)c(Cl)c2C)n1,test_scaffolds
CCn1cc(N)c(C(=O)NCCCn2nc(C(F)(F)F)cc2C)n1,test_scaffolds
CCn1cc(N)c(C(=O)NCCCn2ccc(C)n2)n1,test_scaffolds
CCn1cc(N)c(C(=O)NCCCn2cc(Cl)c(C)n2)n1,test_scaffolds
CCn1cc(N)c(C(=O)NCCCn2nccc2C)n1,test_scaffolds
CCn1cc(N)c(C(=O)NCCCn2cc(C)cn2)n1,test_scaffolds
CCn1cc(N)c(C(=O)NCCCn2cc(Cl)cn2)n1,test_scaffolds
CCn1cc(N)c(C(=O)NCCCn2ncc(Cl)c2C)n1,test_scaffolds
CCn1cc(N)c(C(=O)NCCCn2cccn2)n1,test_scaffolds
Fc1ccc(Br)c(F)c1C1OCCO1,test_scaffolds
CC12CCC(NS(=O)(=O)NC34CCC(C)(CC3)CC4)(CC1)CC2,test_scaffolds
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1CCO,test_scaffolds
COCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O,test_scaffolds
Cc1ccc(-n2cc(CO)c(-c3cccnc3)n2)cc1,test_scaffolds
COc1ccc(-n2cc(CO)c(-c3cccnc3)n2)cc1,test_scaffolds
OCc1cn(-c2cccc(Cl)c2)nc1-c1cccnc1,test_scaffolds
OCc1cn(-c2ccccc2F)nc1-c1cccnc1,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12,test_scaffolds
Cc1cccc(-n2cc(CO)c(-c3cccnc3)n2)c1,test_scaffolds
OCc1cn(-c2ccc(F)cc2)nc1-c1cccnc1,test_scaffolds
OCc1cn(-c2ccc(F)cc2F)nc1-c1cccnc1,test_scaffolds
OCc1cn(-c2ccc(F)c(Cl)c2)nc1-c1cccnc1,test_scaffolds
CC(=O)c1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
CC(C)(C)OC(=O)N1CCc2c(sc3nc[nH]c(=O)c23)C1,test_scaffolds
COCc1nnc(NC(=O)COc2ccc(C)cc2C(C)(C)C)s1,test_scaffolds
CCc1cccc(OCC(=O)Nc2nncs2)c1,test_scaffolds
Cn1nnc(-c2cccc(Oc3ccccc3)c2)c1C#N,test_scaffolds
Cc1ccc(-c2cc3c(nn2)CC(C)CC3=O)cc1,test_scaffolds
COC(=O)c1cc(C)nc2c1c(C)nn2-c1ccccc1,test_scaffolds
O=C1CCN(C(=O)OCc2ccccc2)C(Cc2ccccc2)C1,test_scaffolds
COc1ccccc1-c1cc2ccc(O)cc2oc1=O,test_scaffolds
NC(=O)c1sc(-c2ccc(Cl)cc2)cc1N,test_scaffolds
O=S(=O)(NC1CCCCC1)NC1CCCCC1,test_scaffolds
CC(C)(C)c1cc(C(F)(F)F)nc2sc(C(N)=O)c(N)c12,test_scaffolds
Cn1c(=O)ccn(C2OC(CO)C(O)C2O)c1=O,test_scaffolds
C#Cc1ccc(C23OCC(CCC)(CO2)CO3)cc1,test_scaffolds
O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1ccccc1,test_scaffolds
COc1cc(C=Cc2ccc3c(c2)OCO3)oc(=O)c1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(Nc3cccnc3)n2)cc1,test_scaffolds
Nc1nc(N)nc(-c2cccc(C(F)(F)F)c2)n1,test_scaffolds
Nc1nc(N)nc(-c2ccc(C(F)(F)F)cc2)n1,test_scaffolds
COc1ccc(-c2ccncc2)cc1Br,test_scaffolds
Cc1cc(C(F)F)nc2sc(C(N)=O)c(N)c12,test_scaffolds
Cc1ccc(-c2cc(C(F)F)nc3sc(C(N)=O)c(N)c23)s1,test_scaffolds
CC(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
Cc1cc(C(F)(F)F)nc2sc(C(N)=O)c(N)c12,test_scaffolds
N#Cc1ncc(C(F)(F)F)cc1Sc1ccccc1N,test_scaffolds
Cc1onc(C(N)=O)c1C(=O)Nc1cccc(F)c1,test_scaffolds
Nc1nc2c(ccn2C2CC(O)C(CO)O2)c(=O)[nH]1,test_scaffolds
OCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,test_scaffolds
O=C(Cc1ccccc1)NC1CC1NC(=O)Cc1ccccc1,test_scaffolds
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2O,test_scaffolds
CCSc1ncccc1C(=O)Nc1cccc2cccnc12,test_scaffolds
CCOC(=O)Cn1nnc(-c2ccc3c(c2)OCO3)c1C#N,test_scaffolds
CC(=O)OC(C)(C)C1Cc2c(ccc3ccc(=O)oc23)O1,test_scaffolds
COc1ccc(-c2c(C)c3c(O)cc(O)cc3oc2=O)cc1,test_scaffolds
Cc1c(-c2ccccc2)c(=O)oc2cc(O)cc(O)c12,test_scaffolds
Cc1c(-c2ccc(O)cc2)c(=O)oc2ccc(O)cc12,test_scaffolds
COC(=O)c1ccc(Sc2ccccc2N)nc1,test_scaffolds
O=C(CCC1OCCCO1)c1ccccc1Br,test_scaffolds
O=C(CCC1OCCCO1)c1cccc(Br)c1,test_scaffolds
O=C(CCC1OCCCO1)c1ccc(Br)cc1,test_scaffolds
O=C(CCC1OCCCO1)c1ccccc1Cl,test_scaffolds
O=C(CCC1OCCCO1)c1cccc(Cl)c1,test_scaffolds
O=C(CCC1OCCCO1)c1ccc(Cl)cc1,test_scaffolds
COc1ccccc1C(=O)CCC1OCCCO1,test_scaffolds
COc1cccc(C(=O)CCC2OCCCO2)c1,test_scaffolds
COc1ccc(C(=O)CCC2OCCCO2)cc1,test_scaffolds
O=C(CCC1OCCCO1)c1ccccc1C(F)(F)F,test_scaffolds
O=C(CCC1OCCCO1)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(CCC1OCCCO1)c1ccc(C(F)(F)F)cc1,test_scaffolds
COc1c(C)cc(C(=O)CCC2OCCCO2)cc1C,test_scaffolds
O=C(CCC1OCCCO1)c1cccc(F)c1F,test_scaffolds
O=C(CCC1OCCCO1)c1ccc(F)cc1F,test_scaffolds
O=C(CCC1OCCCO1)c1cc(F)ccc1F,test_scaffolds
O=C(CCC1OCCCO1)c1c(F)cccc1F,test_scaffolds
O=C(CCC1OCCCO1)c1ccc(F)c(F)c1,test_scaffolds
O=C(CCC1OCCCO1)c1cc(F)cc(F)c1,test_scaffolds
CCCc1ccc(C(=O)CCC2OCCCO2)cc1,test_scaffolds
CCOc1ccccc1C(=O)CCC1OCCCO1,test_scaffolds
CC(C)Oc1ccc(C(=O)CCC2OCCCO2)cc1,test_scaffolds
Cc1ccc(F)cc1C(=O)CCC1OCCCO1,test_scaffolds
COc1cccc(C(=O)CCC2OCCCO2)c1OC,test_scaffolds
COc1ccc(C(=O)CCC2OCCCO2)c(OC)c1,test_scaffolds
COc1ccc(OC)c(C(=O)CCC2OCCCO2)c1,test_scaffolds
COc1ccc(C(=O)CCC2OCCCO2)cc1OC,test_scaffolds
COc1cc(OC)cc(C(=O)CCC2OCCCO2)c1,test_scaffolds
O=C(CCC1OCCCO1)c1cccc(Cl)c1Cl,test_scaffolds
O=C(CCC1OCCCO1)c1ccc(Cl)cc1Cl,test_scaffolds
O=C(CCC1OCCCO1)c1cc(Cl)ccc1Cl,test_scaffolds
O=C(CCC1OCCCO1)c1c(Cl)cccc1Cl,test_scaffolds
O=C(CCC1OCCCO1)c1ccc(Cl)c(Cl)c1,test_scaffolds
O=C(CCC1OCCCO1)c1cc(Cl)cc(Cl)c1,test_scaffolds
O=C(CCC1OCCCO1)c1cc(F)c(F)cc1Cl,test_scaffolds
O=C(CCC1OCCCO1)c1cc(F)c(Cl)cc1F,test_scaffolds
COc1cc(OC)c2cc(-c3ccncc3)cnc2c1,test_scaffolds
N#CCSc1nc(CCc2n[nH]c(SCC#N)n2)n[nH]1,test_scaffolds
CC1(C)COC2(CCC(C3CCC(=O)CC3)CC2)OC1,test_scaffolds
O=C1c2nccnc2C(O)N1c1ccc(Cl)cn1,test_scaffolds
O=C(CN1CCc2ccccc21)Nc1ccc2c(c1)OCO2,test_scaffolds
Cn1nc2c(c1C(C)(C)C)C(=O)c1cc(N)ccc1-2,test_scaffolds
NC(=O)c1ccc(-n2nnnc2SCc2ccccc2)cc1,test_scaffolds
CCc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)nn1N,test_scaffolds
O=C(CCCn1c(=O)[nH]c2ccsc2c1=O)N1CCCCC1,test_scaffolds
CC1CCC(NC(=O)Cn2c(=O)sc3ccccc32)CC1,test_scaffolds
CCCNS(=O)(=O)c1cccc2cccnc12,test_scaffolds
COCCNS(=O)(=O)c1cccc2cccnc12,test_scaffolds
CCCCNS(=O)(=O)c1cccc2cccnc12,test_scaffolds
COC(=O)c1ccccc1NC(=O)CSc1nc(=O)c(C)n[nH]1,test_scaffolds
O=c1[nH]nc(SCCOc2ccccc2)c(=O)[nH]1,test_scaffolds
Cc1ccc(OCCSc2n[nH]c(=O)[nH]c2=O)cc1,test_scaffolds
C=CCc1ccccc1OCC(=O)Nc1nnc(C(C)C)s1,test_scaffolds
COc1ccc(CCNc2nccc(=O)[nH]2)cc1OC,test_scaffolds
CCc1nnc(NC(=O)COc2ccccc2CC)s1,test_scaffolds
CCc1ccccc1OCC(=O)Nc1nnc(C)s1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)COc2ccc(C#N)cc2)cc1,test_scaffolds
N#CCSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1cccc(Cl)c1,test_scaffolds
O=C(COc1ncnc2c(Cl)cc(Cl)cc12)N1CCCCC1,test_scaffolds
O=c1cc(CSc2ccc(C(F)(F)F)cn2)nc2sccn12,test_scaffolds
O=C(CSc1ncccn1)NCc1ccc2c(c1)OCO2,test_scaffolds
CC1CCN(C(=O)COc2ncnc3sccc23)CC1,test_scaffolds
COc1ccc(CSc2nnnn2-c2ccccc2)cc1F,test_scaffolds
Cc1cc(C(=O)CSc2nc3ccccc3[nH]2)c(C)n1C,test_scaffolds
Cc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1C,test_scaffolds
N#CCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COc1ccc(CNC(=O)C(C)Sc2nnnn2C)cc1,test_scaffolds
Cc1cc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2)c(C)o1,test_scaffolds
Cc1nnc(SCC(=O)NCc2ccco2)n1Cc1ccccc1,test_scaffolds
CCc1cc2c(SCC(=O)Nc3cc(C)on3)ncnc2s1,test_scaffolds
CC1CC1C(=O)OCC(=O)NCc1ccc(Cl)cc1,test_scaffolds
N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)o2)cc1,test_scaffolds
CC(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(Cl)cc2)cc1OC,test_scaffolds
Cc1cc(NC(=O)Cn2nnc(-c3ccccc3C)n2)no1,test_scaffolds
COCCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc21,test_scaffolds
O=C(Cn1cc(C(F)(F)F)ccc1=O)NCCc1ccccc1,test_scaffolds
CCOc1ccccc1OCCC(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3nc4ccccc4s3)nn12,test_scaffolds
Clc1ccc(-c2nnc(CSc3nnc4ccccn34)o2)cc1,test_scaffolds
CC(C)CN(C(=O)c1ccncc1)c1nc2ccccc2s1,test_scaffolds
O=C(Nc1nccs1)c1cc(-c2ccco2)nc2ccccc12,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1cccc(F)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1,test_scaffolds
Cc1cc(C(=O)CSc2ncccn2)c(C)n1Cc1ccco1,test_scaffolds
CC(=O)c1ccc(OCCCC(=O)Nc2ccc3c(c2)OCO3)cc1,test_scaffolds
Cc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)nc(C)c1C,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
O=C(NCCc1ccc(Cl)cc1)C1COc2ccccc2O1,test_scaffolds
N#Cc1cccc(NC(=O)CCOc2ccccc2)c1,test_scaffolds
O=C(COc1ccc(-c2nnco2)cc1)NC1CCCc2ccccc21,test_scaffolds
CCOc1ccccc1OCCC(=O)Nc1ccc(F)cc1F,test_scaffolds
CC(=O)Nc1ccc(SCC(=O)Nc2cc(C)on2)cc1,test_scaffolds
O=C(COc1ncnc2sccc12)N1CCCCC1,test_scaffolds
Cc1cc(C)cc(OCC(=O)OCC(=O)Nc2ccc(Cl)cn2)c1,test_scaffolds
N#Cc1ccc(OCC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1,test_scaffolds
CC(=O)NCCC(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1,test_scaffolds
O=C(COC(=O)c1ccccc1F)NCc1ccco1,test_scaffolds
COc1cccc(CC(=O)NCc2ccc(Cl)cc2)c1,test_scaffolds
CCSc1nnc(NC(=O)COc2ccccc2C)s1,test_scaffolds
COc1cc(CC(=O)NCc2ccc(F)cc2)cc(OC)c1OC,test_scaffolds
Cc1cccc(OCCC(=O)Nc2cccc(C#N)c2)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)COC(=O)C2CC2)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)COC(=O)C1CC1,test_scaffolds
CC(=O)c1cccc(NC(=O)COC(=O)C2CC2)c1,test_scaffolds
CCc1nnc(NC(=O)CCCSc2ccc(Cl)cc2)s1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
CCSc1nnc(NC(=O)COc2cccc(F)c2)s1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2sccc2C)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)Nc2nnc(CC(C)C)s2)c1,test_scaffolds
Cc1ccccc1C(=O)Nc1nnc(CC(C)C)s1,test_scaffolds
CCC1CCCCN1C(=O)COc1ncnc2sccc12,test_scaffolds
CSc1ccccc1C(=O)Nc1nnc(CC(C)C)s1,test_scaffolds
O=C1CCCCC1Sc1nnnn1-c1ccccc1,test_scaffolds
N#CCSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
COc1ccc2c(C)cc(SCC(=O)N(C)C)nc2c1,test_scaffolds
COCCNC(=O)CSc1cc(C)c2ccc(OC)cc2n1,test_scaffolds
Cc1cc(C)n2nc(C(=O)NC3CCCCCC3)nc2n1,test_scaffolds
COc1ccc(COC(=O)c2nc3nc(C)cc(C)n3n2)cc1F,test_scaffolds
Cc1csc(SCC(=O)Nc2sccc2C#N)n1,test_scaffolds
CC(Sc1nc2ccccc2s1)C(=O)N1CCOCC1,test_scaffolds
O=C(NCCO)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
O=C(c1ccc(OCC2CCCO2)cc1)N1CCc2ccccc21,test_scaffolds
O=C1CN(C(=O)COc2ncnc3sccc23)c2ccccc2N1,test_scaffolds
CC(=O)NCCC(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1,test_scaffolds
COc1cccc(CC(=O)NCc2ccccc2Cl)c1,test_scaffolds
C=CCSc1nnc(NC(=O)COc2ccccc2F)s1,test_scaffolds
CC(OC(=O)c1ccc2ncsc2c1)C(=O)N1CCCCC1,test_scaffolds
C=CCNC(=O)COC(=O)c1c(C)c(CC)nc2ccccc12,test_scaffolds
CCNC(=O)COC(=O)c1cc(C)nc2ccccc12,test_scaffolds
Cc1cccc(NC(=O)COC(=O)Cc2ccsc2)c1,test_scaffolds
CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)NCC1CCCO1,test_scaffolds
O=C(COc1cccc2cccnc12)NCC(F)(F)F,test_scaffolds
C=CCSc1nnc(NC(=O)COc2ccc(C#N)cc2)s1,test_scaffolds
CC1CN(C(=O)C(C)Sc2nc3ccccc3s2)CC(C)O1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)OCC(=O)c1ccccc1,test_scaffolds
COc1ccc(NC(=O)CCOc2ccccc2C)cc1OC,test_scaffolds
Cc1nc2ccc(NC(=O)c3sccc3C)cc2s1,test_scaffolds
O=C(COc1ccc(-n2cnnn2)cc1)NC1CCCCC1,test_scaffolds
COc1ccc(-c2csc(NC(=O)CCNC(C)=O)n2)cc1,test_scaffolds
CCOCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1cc(NC(=O)COc2ccc3ccccc3c2)no1,test_scaffolds
C=CCSc1nnc(NC(=O)COc2ccccc2C)s1,test_scaffolds
COc1ccccc1NC(=O)c1cc2ccccc2nc1C,test_scaffolds
COc1cccc(CNC(=O)Cc2ccc(Cl)cc2)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)COC(=O)Cc2ccsc2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)COC(=O)Cc1ccsc1,test_scaffolds
O=c1c2ccccc2nnn1Cc1ccc(F)cc1Cl,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCc2cccc(Cl)c2)c1C,test_scaffolds
COc1ccc(-n2cnnc2SCC(=O)Nc2cc(C)on2)cc1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)c1ccc2ncsc2c1,test_scaffolds
CCOC(=O)C=c1sc(=Cc2cccs2)c(=O)n1CC(N)=O,test_scaffolds
CCNC(=O)COC(=O)c1c(C)c(CC)nc2ccccc12,test_scaffolds
CCCNC(=O)COC(=O)c1c(C)c(CC)nc2ccccc12,test_scaffolds
CCc1nc2ccccc2c(C(=O)OCC(=O)N(C)C)c1C,test_scaffolds
COc1ccc(OCC(=O)NCc2cccs2)cc1,test_scaffolds
O=C(COc1ccccc1Cl)NCc1cccs1,test_scaffolds
O=C(COc1ccc(Cl)cc1)NCc1cccs1,test_scaffolds
Cc1ccc(OCC(=O)NCc2cccs2)cc1,test_scaffolds
O=C(COc1cccc(Cl)c1)NCc1cccs1,test_scaffolds
O=C(c1ccc2ccccc2n1)N1CCc2ccccc21,test_scaffolds
CCC(CC)NC(=O)COC(=O)c1cc(C)nc2ccccc12,test_scaffolds
CCCc1nc2ccccc2c(C(=O)OCC(=O)NC)c1CC,test_scaffolds
C=CCNc1nc(-c2ccc(NC(=O)CC)cc2)cs1,test_scaffolds
COCCNc1nc(-c2ccc(Cl)cc2)c(C)s1,test_scaffolds
CC(=O)NCCC(=O)Nc1nc(-c2ccccc2)c(C)s1,test_scaffolds
Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc(Cl)cn1,test_scaffolds
Cc1cc(C)n2nc(SC(C)C(=O)NCc3ccco3)nc2n1,test_scaffolds
CCC(=O)Nc1ccc(-c2csc(NC(C)COC)n2)cc1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COc1ccc2c(c1)OCO2,test_scaffolds
Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C1CC1,test_scaffolds
Cc1ccc2nc(C)cc(C(=O)NC(C)(C)C)c2c1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2c(F)cccc2Cl)s1,test_scaffolds
CCOC(=O)c1cc(=O)n2nc(-c3ccc(C)cc3)nc2s1,test_scaffolds
Cc1ccccc1-n1nnnc1SCC(=O)NC1CC1,test_scaffolds
CCOc1ccccc1NC(=O)COC(=O)C1CC1,test_scaffolds
Cc1ccc(OCC(=O)OCC(=O)Nc2ccc(Cl)cn2)cc1C,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(NC(N)=O)cc2)no1,test_scaffolds
CCNC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
N#Cc1ccc(NC(=O)COC(=O)C2CC2)cc1Cl,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)s1,test_scaffolds
O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)NC1CC1,test_scaffolds
Cc1cc(C)c(NC(=O)CC2Sc3ccccc3NC2=O)c(C)c1,test_scaffolds
Cc1ccnc2nc(C(=O)NC3CCCCCC3)nn12,test_scaffolds
O=C(Cc1cccc(F)c1)NCc1ccc(F)cc1,test_scaffolds
CC(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)NCc2ccco2)c(O)c1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
Cc1cccc(-c2nnc(SCC(=O)N3CCCC3)n2C)c1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,test_scaffolds
Oc1ccccc1N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CC(OC(=O)c1ccccc1)C(=O)NCc1ccco1,test_scaffolds
Cc1ccnc(NC(=O)COC(=O)c2ccc(F)cc2F)n1,test_scaffolds
O=C(c1ccc2c(=O)n3c(nc2c1)CCCCC3)N1CCCCC1,test_scaffolds
Oc1ccc(N2CCN(c3ncccn3)CC2)cc1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2c(C)c(C)c(C)c(C)c2C)no1,test_scaffolds
CC(=O)OCC(=O)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
CCOC(=O)c1cc(-c2ccc(C)o2)nn1CCC#N,test_scaffolds
N#CC(C(=O)c1ccco1)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CCOC(=O)C1=C(N)N(c2ccccc2C(C)C)C(=O)C1,test_scaffolds
COc1ccc(C(C)=O)cc1Cn1nnc2ccccc2c1=O,test_scaffolds
Cc1ccsc1C(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
Cc1cc(C)c2nc(SCC(=O)N(C)C)cc(C)c2c1,test_scaffolds
O=C(CSc1nnc(Nc2ccccc2)s1)N1CCOCC1,test_scaffolds
c1ccc2c(COc3ccc(-n4cnnn4)cc3)cccc2c1,test_scaffolds
C=CCSc1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
CC(=O)NCCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
Cc1cc(C)n2nc(C(=O)OCc3nc4ccccc4s3)nc2n1,test_scaffolds
COc1ccc(NC(=O)NC2CCCCC2)cc1OC,test_scaffolds
CC1Cc2ccccc2N1S(=O)(=O)c1ccccc1,test_scaffolds
CC(OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C(N)=O,test_scaffolds
CC(OC(=O)C1(c2cccc(F)c2)CCCC1)C(N)=O,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CCCCC1,test_scaffolds
CCOC(=O)c1cc(=O)n2nc(-c3ccccc3F)nc2s1,test_scaffolds
Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)cc1,test_scaffolds
O=C(OCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCCO2,test_scaffolds
O=C(Nc1cccc(Br)c1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
O=C(Nc1nnc(-c2cccs2)o1)c1cc(=O)c2ccccc2o1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CC(O)CC2C(N)=O)cc1,test_scaffolds
Cc1cccc(C(=O)Nc2nnc(CC(C)C)s2)c1C,test_scaffolds
CC(=O)c1cccc(NC(=O)COC(=O)Cc2ccsc2)c1,test_scaffolds
Cc1cc(C(=O)OCC(=O)NCC(F)(F)F)c2ccccc2n1,test_scaffolds
CC(C)CNC(=O)CSc1nc(-c2ccccc2)cs1,test_scaffolds
CC(OC(=O)c1ccncc1)C(=O)NC1CCCC1,test_scaffolds
CN(CCC#N)C(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
O=C(Nc1ccccc1)c1ccccc1OCC(=O)N1CCCC1,test_scaffolds
Cc1cc(NC(=O)CSc2ccc(F)cc2)no1,test_scaffolds
c1ccc(-c2nnc(CSc3nncs3)o2)cc1,test_scaffolds
O=S1(=O)N=C2CCCCCN2C(c2ccccc2)N1,test_scaffolds
COc1cccc(CNC(=O)Cc2ccc(Br)cc2)c1,test_scaffolds
Cc1ccccc1OCCC(=O)Nc1cccc(C#N)c1,test_scaffolds
CC(OC(=O)c1ccc2ncsc2c1)C(=O)N1CCCC1,test_scaffolds
CCc1ccc(NC(=O)C(C)OC(=O)C2CCC(=O)N2)cc1,test_scaffolds
CC1CCCCC1NC(=O)COc1ccc(-n2cnnn2)cc1,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)N1CCCCCC1,test_scaffolds
CCc1ccc(-c2csc(NC(=O)CCNC(C)=O)n2)cc1,test_scaffolds
CCC(CC)c1nnc(NC(=O)COc2ccc(C#N)cc2)s1,test_scaffolds
COc1ccc(Cn2nnc3ccccc3c2=O)cc1F,test_scaffolds
Cc1ccc(OCCOC(=O)c2nc3nccc(C)n3n2)cc1,test_scaffolds
Cc1cccc(-n2nnnc2SCc2ccccc2C#N)c1,test_scaffolds
N#Cc1ccccc1OCC(=O)Nc1ccccc1N1CCOCC1,test_scaffolds
O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cccs1,test_scaffolds
O=C(CSc1nc2cc(Cl)ccc2o1)NCC(F)(F)F,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)CCCc2nc3ccccc3s2)CC1,test_scaffolds
Cc1cc(C(F)F)c2c(C)nn(-c3ccccc3)c2n1,test_scaffolds
O=C(Cc1ccccc1F)NCc1ccc(F)cc1,test_scaffolds
Cc1cc(C)c(C(=O)OCC(=O)Nc2cc(C)on2)c(C)c1,test_scaffolds
CC(=O)NCCC(=O)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
COc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2F)c1C,test_scaffolds
Cc1cc(C(=O)CSc2ccc3c(c2)OCCO3)c(C)n1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)CSc2ccc3c(c2)OCCO3)c1C,test_scaffolds
Cc1nc2ccc(NC(=O)c3c(-c4ccccc4)noc3C)cc2s1,test_scaffolds
O=C(Nc1nc(-c2ccco2)c(-c2ccco2)s1)C1CCC1,test_scaffolds
O=C(c1cnn(C(=O)c2ccc3c(c2)OCO3)c1)c1ccccc1O,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cccc(O)c2)no1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(C)c(C)c2)no1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(C#N)c2)c2ccccc2n1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
CCc1nnc(NC(=O)CCc2nc3ccccc3s2)s1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
CC(=O)NCCC(=O)Nc1nc(-c2ccco2)c(-c2ccco2)s1,test_scaffolds
NC(=O)c1ccc(NC(=O)Cc2csc(-c3ccccc3)n2)cc1,test_scaffolds
N#CCC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1,test_scaffolds
N#CCC(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1,test_scaffolds
CCCn1nc(C(=O)Nc2ccc(C(C)=O)cc2)c2ccccc2c1=O,test_scaffolds
O=C(Cc1nc2ccccc2[nH]1)NCc1ccc2c(c1)OCO2,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)CSc1nnnn1C,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccc(C)cc2)CC1=O,test_scaffolds
Cc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1C,test_scaffolds
CCc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cc3c(s2)CCC(C)C3)no1,test_scaffolds
Cc1cccc(OCCC(=O)OCC(=O)N2CCc3ccccc32)c1,test_scaffolds
COc1cccc(COC(=O)c2nc3nc(C)cc(C)n3n2)c1,test_scaffolds
O=C(Nc1nnc(C2CC2)s1)c1ccc(N2CCCC2=O)cc1,test_scaffolds
O=C(NCc1ccco1)c1ccc(OCC2CCCO2)cc1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OCC(C)C)cc2)s1,test_scaffolds
COc1ccc(-c2csc3ncnc(NCc4cccnc4)c23)cc1,test_scaffolds
Cc1cc(C(=O)COc2ccc(C#N)cc2)c(C)n1CC1CCCO1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C#N)cc2)c1C,test_scaffolds
O=C(Cc1ccccc1F)NCc1ccccc1F,test_scaffolds
Cc1ccc(-c2nnnn2CS(=O)(=O)c2ccccc2)cc1,test_scaffolds
Clc1ccc(-c2nnc(CSc3nncs3)o2)cc1,test_scaffolds
O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccco1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1cc(F)c(F)cc1Cl,test_scaffolds
COc1ccccc1-n1cnnc1SCC(=O)Nc1cc(C)on1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cc(C)nc3ccccc23)c1,test_scaffolds
CC(=O)NCCC(=O)Nc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
COc1cccc(CSc2nnnn2-c2ccc(O)cc2)c1,test_scaffolds
COc1ccc(CNC(=O)C(C)Oc2ccc3c(c2)OCO3)cc1,test_scaffolds
O=C(Nc1ccccc1)Nc1nnc(-c2ccccc2)o1,test_scaffolds
COc1ccc(-c2csc(NC(=O)NC(C)(C)C)n2)cc1OC,test_scaffolds
O=C(Nc1nnc(-c2ccccc2)o1)Nc1ccc(F)cc1F,test_scaffolds
O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccccc2)o1,test_scaffolds
COc1ccc(CNC(=O)C(C)OC(=O)c2cccn2C)cc1,test_scaffolds
Cc1nnc(NC(=O)c2oc3c(ccc4ccccc43)c2C)s1,test_scaffolds
CC1CC1C(=O)OCC(=O)NCc1ccccc1Cl,test_scaffolds
Cc1cccc(-n2nnnc2SC2CCCCC2=O)c1,test_scaffolds
O=C(COC(=O)COc1ccccc1)Nc1ccc(Cl)cn1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)Cc2ccsc2)c(C)c1,test_scaffolds
CCC(CC)c1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
CCc1nc2ccccc2c(C(=O)OCC#N)c1C,test_scaffolds
O=C(Cc1coc2ccc3ccccc3c12)Nc1nccs1,test_scaffolds
Cc1sc2c(c1C)c(=O)nc1scc(CC(=O)NCCO)n12,test_scaffolds
O=C(CSc1nnc(-c2ccncc2)o1)Nc1nccs1,test_scaffolds
Cc1cc(=O)n(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)[nH]1,test_scaffolds
c1ccc(-c2nnn3c2nc(N2CCOCC2)c2ccccc23)cc1,test_scaffolds
N#Cc1ccsc1NC(=O)CCOc1ccccc1,test_scaffolds
N#Cc1ccsc1NC(=O)c1coc2ccccc2c1=O,test_scaffolds
Cc1cccc(NC(=O)CN2C=NS(=O)(=O)c3ccccc32)c1,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccccc3Cl)cnc21,test_scaffolds
Cn1ncc2c(=O)n(CC(=O)NCCC3=CCCCC3)cnc21,test_scaffolds
Cn1ncc2c(=O)n(Cc3c(F)cccc3Cl)cnc21,test_scaffolds
CNS(=O)(=O)c1ccc2nc(NC(=O)C3CCCO3)sc2c1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)CC(C)C)cc2)cs1,test_scaffolds
CC(=O)c1sc(NC(=O)C(C)C)nc1-c1ccccc1,test_scaffolds
Cc1cc(N2CCOCC2)nc(SCC(=O)NCCCO)n1,test_scaffolds
CC1(C)C2CCC1(CS(=O)(=O)NC1CCCC1)C(=O)C2,test_scaffolds
Cc1cccc(OCC(=O)NS(=O)(=O)c2ccc(C)cc2C)c1,test_scaffolds
Cc1cc(NC(=O)c2csc3c2CCC(C)C3)no1,test_scaffolds
Cc1ccc(C(C)C)c(OCC(=O)NS(=O)(=O)c2ccccc2)c1,test_scaffolds
Cc1ccc(OCC(=O)NS(=O)(=O)c2ccc(C)cc2C)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(=O)C(C)Oc2cccc(C)c2)cc1,test_scaffolds
COC(=O)CSc1nc(C)cc(N2CCOCC2)n1,test_scaffolds
COCCNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,test_scaffolds
Cc1cc(C)c(C#N)c(SCc2csc(C)n2)n1,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccccc3C#N)cnc21,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccc(F)cc3Cl)cnc21,test_scaffolds
CCCNC(=O)NC1CCCN1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
Cn1cccc1Cc1nnc(SCC(=O)NCc2ccco2)n1C,test_scaffolds
COc1ccc(C)c2sc(NC(=O)C3CC3)nc12,test_scaffolds
COc1ccc(OC)c2sc(NC(=O)C3CC3)nc12,test_scaffolds
O=C(Nc1nc2c(F)cc(F)cc2s1)C1CC1,test_scaffolds
Cc1cc(NC(=O)CSc2c(C)[nH]c3ccccc23)no1,test_scaffolds
CC1CCN(C(=O)CSc2nnc(-c3ccccc3)o2)CC1,test_scaffolds
Cc1ccccc1-c1nnc(SCC(=O)N2CCC(C)CC2)o1,test_scaffolds
Cc1cccc(-c2nnc(SCC(=O)N3CCC(C)CC3)o2)c1,test_scaffolds
Cc1cccc(-c2nnc(SCC(=O)N3CCOCC3)o2)c1,test_scaffolds
COc1ccccc1-c1nnc(SCC(=O)N2CCOCC2)o1,test_scaffolds
O=C(CSc1nnc(-c2cccc(Cl)c2)o1)N1CCCCC1,test_scaffolds
Cc1ccc(-c2nnc(SCC(=O)N3CCOCC3)o2)cc1C,test_scaffolds
CCCC(=O)NCc1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
Cn1c(CCCNC(=O)Cc2ccccc2)nc2ccccc21,test_scaffolds
O=C(Cc1ccccc1)NCCCc1nc2ccccc2[nH]1,test_scaffolds
CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccco1,test_scaffolds
O=S(=O)(Cc1cccc(F)c1)c1c[nH]c2ccccc12,test_scaffolds
O=C(Nc1nccs1)c1cc2c(=O)n3ccccc3nc2s1,test_scaffolds
O=C(Nc1nc2c(F)cccc2s1)c1ccco1,test_scaffolds
Cc1ccc(C)c2sc(NC(=O)c3ccco3)nc12,test_scaffolds
COc1ccc(C)c2sc(NC(=O)c3ccco3)nc12,test_scaffolds
COc1ccc(OC)c2sc(NC(=O)c3ccco3)nc12,test_scaffolds
Cc1cc(C)c2sc(NC(=O)c3ccco3)nc2c1,test_scaffolds
Cc1cccc(-n2nnnc2SCc2ccc(C#N)cc2)c1,test_scaffolds
COc1ccc2nc(NC(=O)N3CCOCC3)sc2c1,test_scaffolds
O=C(NCCn1cc(Cl)cn1)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(NCCn1cc(Cl)cn1)c1ccc(OC(F)F)cc1,test_scaffolds
O=C(NCCn1cc(Cl)cn1)c1ccccc1OC(F)F,test_scaffolds
CC1CN(C(=O)c2c(Cl)cnn2C)CC(C)O1,test_scaffolds
CCn1nccc1CNC(=O)c1cccc(C(F)(F)F)c1,test_scaffolds
CCn1nccc1C(C)NC(=O)c1cc(Br)cs1,test_scaffolds
N#Cc1c(NC(=O)CSc2ccccn2)sc2c1CCC2,test_scaffolds
CCc1cc(C(=O)NCc2cccs2)cs1,test_scaffolds
Cc1cc(C(=O)N(C)Cc2ccnn2C)sc1C,test_scaffolds
CCn1ccc(CNC(=O)c2cc(C)c(C)s2)n1,test_scaffolds
C=CCNC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CCn1ccc(C(C)NC(=O)c2cc(Br)cs2)n1,test_scaffolds
CCn1nccc1CN(C)C(=O)c1cc(C)c(C)s1,test_scaffolds
CCn1ccc(C(C)NC(=O)c2cc(C)c(C)s2)n1,test_scaffolds
CCn1ccc(CN(C)C(=O)c2cc(C)c(C)s2)n1,test_scaffolds
CCn1nccc1C(C)NC(=O)c1cc(C)c(C)s1,test_scaffolds
CN(Cc1ccnn1C)C(=O)c1cc(Br)cs1,test_scaffolds
CCn1ccc(CNC(=O)c2cc(Br)cs2)n1,test_scaffolds
O=C(NCc1ccco1)c1nc(-c2ccc(F)cc2)no1,test_scaffolds
Cc1cc(C(=O)NCCCN2CCCC2=O)nn1C(F)F,test_scaffolds
Cc1cc(C(=O)NCc2ccco2)nn1C(F)F,test_scaffolds
CC1=C(C(N)=O)C(c2c(Cl)cnn2C)n2ncnc2N1,test_scaffolds
O=C(Nc1nncs1)c1cccc(Br)c1,test_scaffolds
COC(=O)Nc1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccccc2)c(CC)s1,test_scaffolds
CCOCc1nnc(NC(=O)C(C)Oc2ccccc2)s1,test_scaffolds
Cc1nn(C)c(C(=O)NCc2ccnn2C)c1Br,test_scaffolds
Cc1cc2c(=O)n(NC(=O)Cc3ccc(F)cc3)c(C)nc2s1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1c(C(C)C)cccc1C(C)C,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cc(C(F)(F)F)ccc1F,test_scaffolds
CC1CN(C(=O)CCCOc2ccccc2)CC(C)O1,test_scaffolds
O=C(Nc1nc2ccc(Br)cc2s1)C1CC1,test_scaffolds
O=C(NCCc1cccc(Cl)c1)C1CCCO1,test_scaffolds
O=C(Nc1nncs1)c1c(F)c(F)c(F)c(F)c1F,test_scaffolds
CC1CCCN(C(=O)c2c(Br)cnn2C)C1,test_scaffolds
Cc1nnc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)s1,test_scaffolds
Cn1nc(C2CC2)c2c(C(F)(F)F)cc(C3CC3)nc21,test_scaffolds
Cn1nc(C2CC2)c2c(C(F)F)cc(C(F)F)nc21,test_scaffolds
Cc1cc(C(=O)NCC(C)C)c2c(C)nn(-c3ccccc3)c2n1,test_scaffolds
Cc1cc(C(F)(F)Cl)c2c(C3CC3)nn(C)c2n1,test_scaffolds
Cc1cc(C(=O)NCCNC(=O)NC2CCCCC2)nn1C,test_scaffolds
Cc1cc(C(F)(F)F)c2c(C3CC3)nn(C)c2n1,test_scaffolds
Cn1nc(C2CC2)c2c(C(F)(F)F)cc(=O)[nH]c21,test_scaffolds
Cc1cc(Cl)ccc1OCC(=O)Nc1cc(=O)n(C)c(=O)n1C,test_scaffolds
O=C(Nc1nc2ccc(Cl)cc2s1)C1CCCO1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C)s2)c(OC)c1,test_scaffolds
CC1CCCCN1C(=O)c1cncc(C(=O)N2CCCCC2C)c1,test_scaffolds
CCCc1cc(C(=O)Nc2sc(C)c(C)c2C(N)=O)cs1,test_scaffolds
CCOc1ccccc1N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cc1ccccc1OC,test_scaffolds
O=C(c1ccncc1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
COC(=O)COC(=O)c1cc(C)nc2ccccc12,test_scaffolds
COc1cc(OC)cc(C(=O)NCCCc2ccccc2)c1,test_scaffolds
Cc1cc(Cl)ccc1OCCCC(=O)N1CCOCC1,test_scaffolds
Cc1occc1C(=O)NCCCNC(=O)c1ccoc1C,test_scaffolds
O=C(Nc1nncs1)c1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
Cc1occc1C(=O)NCC(C)(C)CNC(=O)c1ccoc1C,test_scaffolds
O=C(c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1)N1CCOCC1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(F)c(F)c1F,test_scaffolds
CCc1c(C(=O)Nc2sc(C)cc2C(=O)OC)csc1C,test_scaffolds
Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1ccn(C)n1,test_scaffolds
COc1ccc(CC(=O)NCc2ccccc2)cc1Cl,test_scaffolds
O=C(c1ccncc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,test_scaffolds
CC1CCCC(C)N1C(=O)c1c(Br)cnn1C,test_scaffolds
O=S(=O)(c1ccc(Br)cc1)n1cccc1,test_scaffolds
O=C(Nc1ncccn1)C(c1ccccc1)c1ccccc1,test_scaffolds
O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1ccco1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(F)c1,test_scaffolds
Cc1c(Cl)c(C(=O)N2CCc3ccccc32)nn1C,test_scaffolds
Cc1ccccc1Cn1cc(NC(=O)c2nn(C)cc2Cl)cn1,test_scaffolds
Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1nn(C)cc1Cl,test_scaffolds
CCOc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,test_scaffolds
CCc1nnc(NC(=O)COc2ccccc2Cl)s1,test_scaffolds
Cn1nccc1CNC(=O)c1ccnn1C(F)F,test_scaffolds
CCCCc1n[nH]c(SCC(=O)c2ccccc2)n1,test_scaffolds
Cc1ccc(Cn2nc(C)c(NC(=O)c3ccc(C)o3)c2C)cc1,test_scaffolds
CCn1cc(CNC(=O)Cc2ccc(OC)c(OC)c2)c(C)n1,test_scaffolds
Cc1cc(NC(=O)c2ccco2)nn1Cc1ccc(Cl)cc1,test_scaffolds
Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccco1,test_scaffolds
O=C(NCc1ccccc1)c1cc2ncccn2n1,test_scaffolds
CCC(NC(=O)Cc1ccc(OC)c(OC)c1)c1ccccc1,test_scaffolds
COc1ccccc1OCc1ccc(C(=O)NCc2ccccn2)cc1,test_scaffolds
CCn1cc(CNC(=O)Cc2ccc(OC)c(OC)c2)cn1,test_scaffolds
Cc1ccc(C(=O)Nc2cnn(Cc3ccccc3)c2)o1,test_scaffolds
O=C(Nc1cnn(Cc2ccccc2)c1)c1cc2ccccc2oc1=O,test_scaffolds
CCn1cc(C(=O)Nc2nc3ccc(C)cc3s2)cn1,test_scaffolds
CCC(NC(=O)Cc1ccc(OC)cc1)c1ccc(C)cc1,test_scaffolds
COC(=O)c1c(-c2ccco2)csc1NC(=O)c1ccc(C)o1,test_scaffolds
O=C(NCc1ccco1)c1ccc(Cn2cc(Cl)cn2)o1,test_scaffolds
COc1ccc(CC(=O)NCc2cn(C)nc2C)cc1,test_scaffolds
Cc1c(CNC(=O)Cc2ccc(F)cc2)cnn1C,test_scaffolds
CCn1ncc(CNC(=O)Cc2ccc(Cl)cc2)c1C,test_scaffolds
Cc1ccc(C(=O)Nc2c(C)nn(Cc3ccccc3)c2C)o1,test_scaffolds
CCn1ncc(CNC(=O)Cc2ccc(OC)c(OC)c2)c1C,test_scaffolds
CCOc1ccc2nc(NC(=O)c3cnn(C)c3C)sc2c1,test_scaffolds
O=C(NC1CC1)c1ccc(COc2ccc3c(c2)CCC3)o1,test_scaffolds
CCC(NC(=O)Cc1ccc(OC)c(OC)c1)c1ccc(C)cc1,test_scaffolds
CCCOC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCC2,test_scaffolds
Cc1cc(C(F)(F)F)nn1CC(=O)N1CCc2ccccc21,test_scaffolds
Cc1ccc2nc(NC(=O)c3cn(C)nc3C)sc2c1,test_scaffolds
Cn1nc(C(F)(F)F)cc1C(=O)Nc1nccs1,test_scaffolds
Cc1cc(C(F)F)nn1CC(=O)N1c2ccccc2CC1C,test_scaffolds
O=C(c1cccnc1)N1CCN(C(=O)c2cccc3ccccc23)CC1,test_scaffolds
Cc1csc(NC(=O)c2c(Cl)c(C)nn2C)n1,test_scaffolds
CCn1ncc(CNC(=O)Cc2ccc(F)cc2)c1C,test_scaffolds
Cn1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cn1,test_scaffolds
N#Cc1cnn2c1NC(c1ccco1)CC2C(F)(F)F,test_scaffolds
FC(F)(F)C1CC(c2ccc3c(c2)OCCO3)Nc2ccnn21,test_scaffolds
CC1=Nn2c(nnc2C(F)(F)Cl)SC1=Cc1cnn(C)c1C,test_scaffolds
O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)Nn1cnnc1,test_scaffolds
Cc1cc(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)no1,test_scaffolds
Cc1nn(C)c(C(=O)N2CCOCC2)c1Br,test_scaffolds
Cc1nn(C)c(C(=O)N2CCCCCC2)c1Cl,test_scaffolds
Cc1c(Cl)c(C(=O)N2c3ccccc3CC2C)nn1C,test_scaffolds
Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1ccn(C)n1,test_scaffolds
Cc1nn(C)c(C(=O)N2CCCCCC2)c1Br,test_scaffolds
Cc1cc(C)n(Cc2ccc(C(=O)Nc3cc(C)on3)o2)n1,test_scaffolds
CCn1ncc(Br)c1C(=O)N1CCOCC1,test_scaffolds
Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1ccn(C)n1,test_scaffolds
Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccn(C)n2)c1C,test_scaffolds
CCn1ccc(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)n1,test_scaffolds
Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccn(C)n1,test_scaffolds
CCc1cccc(NC(=O)c2cnn3c(C(F)F)cc(C)nc23)c1,test_scaffolds
Cn1ccc(C(=O)Nc2cnn(Cc3ccccc3)c2)n1,test_scaffolds
Cn1ccc(C(=O)Nc2cnn(Cc3c(F)cccc3Cl)c2)n1,test_scaffolds
CC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)c1ccccc1,test_scaffolds
Cc1cc(NC(=O)C2(C)CC2(Br)Br)no1,test_scaffolds
CC(C)(C)c1cc(NC(=O)C2(C)CC2(Cl)Cl)no1,test_scaffolds
Cn1nc(C(F)(F)F)c(Cl)c1C(=O)N1CCOCC1,test_scaffolds
O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)N1CCOCC1,test_scaffolds
Cn1nc(C(F)(F)F)c(Br)c1C(=O)N1CCOCC1,test_scaffolds
Cc1nn(C)c(C(=O)N2CC(C)OC(C)C2)c1Br,test_scaffolds
Cc1nn(C)c(C(=O)N2CC(C)OC(C)C2)c1Cl,test_scaffolds
CS(=O)(=O)Nc1ccn(Cc2cccc3ccccc23)n1,test_scaffolds
CC1CCCN(C(=O)C2(C)CC2(Br)Br)C1,test_scaffolds
CCSc1nnc(NC(=O)c2sccc2C)s1,test_scaffolds
CC1CCN(C(=O)C2(C)CC2(Br)Br)CC1,test_scaffolds
CC1(C(=O)N2CCCCC2)CC1(Br)Br,test_scaffolds
CC(NC(=O)Nc1ccccc1Cl)C1CCCO1,test_scaffolds
CC1(C(=O)Nc2nc3ccccc3s2)CC1(Cl)Cl,test_scaffolds
O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncccn2)CC1,test_scaffolds
O=C(NCCCCc1ccccc1)c1ccncc1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1,test_scaffolds
Cc1cc(C(F)(F)F)nn1C(C)C(=O)N1CC(C)OC(C)C1,test_scaffolds
Cc1c(Br)cnn1C(C)C(=O)N1CCOCC1,test_scaffolds
Cn1nc(C(F)(F)F)c(Cl)c1C(=O)N1CCCCCC1,test_scaffolds
Cn1ncc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)c1C(N)=O,test_scaffolds
Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)N1CCOCC1,test_scaffolds
Cn1ncc(Cl)c1C(=O)NCCn1cc(Br)cn1,test_scaffolds
CC1CN(C(=O)c2c(Cl)c(C(F)(F)F)nn2C)CC(C)O1,test_scaffolds
Cc1c(Cl)c(C(F)F)nn1CC(=O)N1CC(C)OC(C)C1,test_scaffolds
Cc1nn(C)c(C(=O)N2CCCCC2C)c1Cl,test_scaffolds
CCn1ncc(Br)c1C(=O)N1CC(C)OC(C)C1,test_scaffolds
Cc1nn(C)c(C(=O)N2C(C)CCCC2C)c1Br,test_scaffolds
Cn1cc(Br)c(C(=O)NCCCN2CCCC2=O)n1,test_scaffolds
CCn1ncc(Cl)c1C(=O)N1CC(C)OC(C)C1,test_scaffolds
Cc1cc2c(=O)n(NC(=O)c3ccn(C(F)F)n3)c(C)nc2s1,test_scaffolds
Cc1nn(C)c(C(=O)N2C(C)CCCC2C)c1Cl,test_scaffolds
Cc1nn(CC(=O)N2CC(C)OC(C)C2)cc1Br,test_scaffolds
Cc1nn(C)c(C(=O)N2CCCC(C)C2)c1Br,test_scaffolds
Cc1nn(CC(=O)N2CC(C)OC(C)C2)cc1Cl,test_scaffolds
Cc1cc(C(F)(F)F)nn1C(C)C(=O)N1CCOCC1,test_scaffolds
O=C(c1ccn(C(F)F)n1)N1CCc2ccccc21,test_scaffolds
O=C(NC1CCCCC1)c1cc2nc(C3CC3)cc(C(F)F)n2n1,test_scaffolds
Cc1ccc(Cn2cnc(NS(=O)(=O)c3ccc(C)cc3)n2)cc1,test_scaffolds
Cn1nc(C(=O)N2CCc3ccccc32)c(Cl)c1C(F)(F)F,test_scaffolds
Cc1nn(C)c(C(=O)N2CCCC(C)C2)c1Cl,test_scaffolds
Cn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1nccs1,test_scaffolds
Cc1nn(C)c(C(=O)N2CCC(C)CC2)c1Br,test_scaffolds
O=C(NCCCn1cc(Br)cn1)c1ccco1,test_scaffolds
Cn1ccc(C(=O)NCCCN2CCCC2=O)n1,test_scaffolds
Cn1cc(Cl)c(C(=O)NCCCn2cc(Cl)cn2)n1,test_scaffolds
Cc1nc(NC(=O)c2c(Cl)c(C)nn2C)sc1C(=O)N(C)C,test_scaffolds
Cc1c(Br)cnn1CC(=O)N1CCOCC1,test_scaffolds
Cn1cc(Br)c(C(=O)NCCCn2cc(Cl)cn2)n1,test_scaffolds
Cn1nc(C(=O)NCCCN2CCCC2=O)cc1C(F)(F)F,test_scaffolds
O=C(NCCCn1cc(Br)cn1)c1ccn(C(F)F)n1,test_scaffolds
Cn1nc(C(=O)N2CCc3ccccc32)cc1C(F)(F)F,test_scaffolds
Cn1nccc1CNC(=O)c1c(Br)cnn1C,test_scaffolds
Cc1cc2c(=O)n(NC(=O)c3nn(C)cc3Cl)c(C)nc2s1,test_scaffolds
CC1CCCC(C)N1C(=O)c1c(Cl)cnn1C,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ncn(Cc3ccccc3C)n2)cc1,test_scaffolds
CCn1ncc(Br)c1C(=O)N1CCCCC1C,test_scaffolds
Cc1sc2nc(C)n(NC(=O)c3ccn(C)n3)c(=O)c2c1C,test_scaffolds
CC1CCCC(C)N1C(=O)c1c(Cl)c(C(F)(F)F)nn1C,test_scaffolds
Cc1nn(CC(=O)N2CCOCC2)cc1Br,test_scaffolds
Cn1nc(C(=O)NCc2ccco2)cc1C(F)(F)F,test_scaffolds
Cc1cc(NC(=O)c2ccc(COc3ccc4c(c3)OCO4)o2)no1,test_scaffolds
CCn1ccc(C(=O)Nn2c(C)nc3sc(C)cc3c2=O)n1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(C)c3)n2)cc1,test_scaffolds
Cc1cc(C(F)(F)F)nn1C(C)C(=O)Nc1nnc(C2CC2)s1,test_scaffolds
CCn1ncc(Br)c1C(=O)N1C(C)CCCC1C,test_scaffolds
Cc1ccc(Cn2cnc(NS(=O)(=O)c3ccc(F)cc3)n2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ncn(Cc3ccc(F)cc3)n2)cc1,test_scaffolds
Cc1cc(NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)no1,test_scaffolds
O=S(=O)(NCc1ccccc1)c1cccc2cccnc12,test_scaffolds
CCn1ncc(Cl)c1C(=O)N1C(C)CCCC1C,test_scaffolds
CCn1nc(C)c(NC(=O)c2ccc(Cn3nc(C)cc3C)o2)c1C,test_scaffolds
Cc1cc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)n(C)n1,test_scaffolds
CCn1ncc(Cl)c1C(=O)N1CCCC(C)C1,test_scaffolds
Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)N1CCCCCC1,test_scaffolds
Cn1nc(C(F)(F)F)c(Cl)c1C(=O)NCc1ccco1,test_scaffolds
CC1CCCC(C)N1C(=O)c1cc(C(F)(F)F)nn1C,test_scaffolds
Cc1cccc(NC(=O)c2cnn3c(C(F)F)cc(C4CC4)nc23)n1,test_scaffolds
Cn1nc(C(F)(F)F)cc1C(=O)NCCn1cc(Cl)cn1,test_scaffolds
CCn1cc(C(=O)NC(Cn2cccn2)C(C)(C)C)cn1,test_scaffolds
CC1CCN(C(=O)c2c(Cl)c(C(F)(F)F)nn2C)CC1,test_scaffolds
Cn1nccc1CNC(=O)c1cc(C(F)(F)F)nn1C,test_scaffolds
Cn1ccc(C(=O)NCCCn2cc(Br)cn2)n1,test_scaffolds
Cc1cc(C)n(CCC(=O)N2CCN(C(=O)c3ccco3)CC2)n1,test_scaffolds
Cc1c(Br)cnn1CC(=O)Nc1nnc(C2CC2)s1,test_scaffolds
Cc1nc(NC(=O)c2ccnn2C(F)F)sc1C(=O)N(C)C,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ncn(Cc3ccccc3F)n2)cc1,test_scaffolds
Cc1ccccc1Cn1cnc(NS(=O)(=O)c2ccc(F)cc2)n1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1,test_scaffolds
CCn1nccc1C(=O)NC(Cn1cccn1)C(C)(C)C,test_scaffolds
Cn1ccc(C(=O)NCCCn2cc(Cl)cn2)n1,test_scaffolds
CCn1ncc(Br)c1C(=O)N1CCC(C)CC1,test_scaffolds
Cc1nn(CC(=O)Nc2nnc(C3CC3)s2)cc1Br,test_scaffolds
CCn1ncc(Cl)c1C(=O)NC(Cn1cccn1)C(C)(C)C,test_scaffolds
Cc1cccc(Cn2cnc(NS(=O)(=O)c3ccc(F)cc3)n2)c1,test_scaffolds
Cc1cc(C(F)F)nn1CC(=O)Nc1nnc(C2CC2)s1,test_scaffolds
Cc1c(Br)c(C(=O)NCCCN2CCCC2=O)nn1C,test_scaffolds
CCCc1cc2c(=O)n(NC(=O)c3ccn(CC)n3)c(C)nc2s1,test_scaffolds
CCn1cc(C(=O)NCCn2cc(Br)cn2)cn1,test_scaffolds
Cc1cc(C(F)(F)F)nn1C(C)C(=O)N1CCCCCC1,test_scaffolds
Cn1cc(C(=O)NC(Cn2cccn2)C(C)(C)C)cn1,test_scaffolds
CCn1ncc(Cl)c1C(=O)N1CCC(C)CC1,test_scaffolds
Cc1cc(C)n(Cc2ccc(C(=O)Nc3c(C)nn(C)c3C)o2)n1,test_scaffolds
Cc1cnc(NC(=O)c2ccnn2C(F)F)s1,test_scaffolds
Cc1c(Cl)cnn1C(C)C(=O)N1CCc2ccccc21,test_scaffolds
CCn1ncc(Br)c1C(=O)NCCn1cc(Cl)cn1,test_scaffolds
CCn1cc(Br)c(C(=O)NCCCN2CCCC2=O)n1,test_scaffolds
COC(=O)c1cc(C(=O)NCc2ccco2)n(C)n1,test_scaffolds
Cc1ccn(C(C)C(=O)Nc2nnc(C3CCCCC3)s2)n1,test_scaffolds
Cc1c(Cl)c(C(=O)NCCCN2CCCC2=O)nn1C,test_scaffolds
Cc1nn(C(C)C(=O)NC2CCCCCC2)cc1Br,test_scaffolds
Cn1ccc(C(=O)Nc2cnn(Cc3cccc(F)c3)c2)n1,test_scaffolds
Cn1ccc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)n1,test_scaffolds
COc1cc(NC(=O)CCn2cnnn2)cc(-n2cnnn2)c1,test_scaffolds
N#Cc1cnn2c1NC(c1ccco1)CC2C(F)F,test_scaffolds
Cc1cc2n(n1)C(C(F)F)CC(c1ccco1)N2,test_scaffolds
COc1cccc(OCc2cccc(C(=O)Nc3cc(C)on3)c2)c1,test_scaffolds
Cc1cc(C)n(NC(=O)c2c(Cl)c(C)nn2C)c(=O)c1,test_scaffolds
Cn1nccc1C(=O)NC(Cn1cccn1)C(C)(C)C,test_scaffolds
CCn1nccc1C(=O)Nn1c(C)cc(C)cc1=O,test_scaffolds
Cc1cnn(CCc2nc3c4c5c(sc4ncn3n2)CCC5)c1,test_scaffolds
Cc1ccnn1CCc1nc2c3c4c(sc3ncn2n1)CCC4,test_scaffolds
Cc1ccn(CCC(=O)Nc2ccc3c(C)cc(=O)oc3c2)n1,test_scaffolds
Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)no1,test_scaffolds
O=C(NCc1cccc(Cl)c1)c1cc2ncccn2n1,test_scaffolds
CCn1ccc(-c2nnc(CCn3nc(C)c(Cl)c3C)o2)n1,test_scaffolds
O=C(Cn1nnc(-c2ccccc2)n1)Nc1nc2ccccc2s1,test_scaffolds
O=C(NCc1ccc(Cl)cc1)c1cc2ncccn2n1,test_scaffolds
Cc1cnc(NC(=O)Cn2nnc(-c3ccccc3)n2)s1,test_scaffolds
Cc1csc(NC(=O)Cn2nnc(-c3ccccc3)n2)n1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1cc2ncccn2n1,test_scaffolds
O=C(c1cc2ncccn2n1)N1CCc2ccccc2C1,test_scaffolds
O=C(Cn1nnc(-c2ccccc2)n1)Nc1nccs1,test_scaffolds
Cc1nc(NC(=O)Cn2nnc(-c3ccccc3)n2)sc1C,test_scaffolds
Cc1ccc(OCC(=O)NCc2cccs2)cc1C,test_scaffolds
Cc1nnc(NC(=O)COc2ccc(C)c(C)c2)s1,test_scaffolds
Cn1ccc(NC(=O)c2cc3ncc(Br)cn3n2)n1,test_scaffolds
C=CCNC(=O)CSc1nccc(-c2ccco2)n1,test_scaffolds
O=C(Nc1ccncc1)c1nn2cccnc2c1Cl,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)Nc2ncn(Cc3ccccc3)n2)c1,test_scaffolds
CN(Cc1ccnn1C)C(=O)c1ccnn1C(F)F,test_scaffolds
CC(C)CNC(=O)CSc1nccc(-c2ccco2)n1,test_scaffolds
CN(Cc1ccc(-n2cccn2)cc1)S(=O)(=O)c1cccs1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ncn(Cc3ccccc3)n2)cc1,test_scaffolds
O=C(Nc1nccc(-c2ccco2)n1)c1ccc(F)cc1,test_scaffolds
Cc1c(NC(=O)c2cc3ncc(Br)cn3n2)cnn1C,test_scaffolds
O=C(c1cc2nccc(-c3ccc(F)cc3)n2n1)N1CCCCCC1,test_scaffolds
CCn1nccc1CN(C)C(=O)c1ccnn1C(F)F,test_scaffolds
CCn1ncc(NC(=O)c2cc3ncc(Br)cn3n2)c1C,test_scaffolds
O=C(Nc1cnn(CC(F)(F)F)c1)c1nn2cccnc2c1Cl,test_scaffolds
Cc1ccc(C(C)NC(=O)c2nn3cccnc3c2Cl)c(C)c1,test_scaffolds
CC(=O)Oc1ccccc1C(=O)OCC(=O)Nc1cc(C)on1,test_scaffolds
O=C(NCc1ccccc1)c1cc(-c2ccccc2)on1,test_scaffolds
Cc1cc(C(F)(F)F)nn1CC(C)C(=O)N1CCCCCC1,test_scaffolds
Cc1c(NC(=O)c2nn3cccnc3c2Cl)cnn1C,test_scaffolds
O=C(NCc1ccc(F)cc1)c1nn2cccnc2c1Cl,test_scaffolds
O=C(NCc1ccc(F)cc1)c1cc(-c2ccccc2)on1,test_scaffolds
CCC(NC(=O)c1nn2cccnc2c1Cl)c1ccc(C)cc1,test_scaffolds
O=C(NCc1ccccc1)c1nn2cccnc2c1Cl,test_scaffolds
O=C(NCc1ccc(F)cc1)c1cc2ncc(Br)cn2n1,test_scaffolds
CCC(NC(=O)c1nn2cccnc2c1Cl)c1ccccc1,test_scaffolds
CCn1ncc(NC(=O)c2nn3cccnc3c2Cl)c1C,test_scaffolds
CN(Cc1ccnn1C)C(=O)c1cc(-c2ccccc2)on1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1,test_scaffolds
COc1ccc(C(C)NC(=O)c2nn3cccnc3c2Cl)cc1,test_scaffolds
CCn1nccc1CN(C)C(=O)c1cc(-c2ccccc2)on1,test_scaffolds
Cn1nccc1CNC(=O)c1cc(-c2ccccc2)on1,test_scaffolds
CCn1nccc1CNC(=O)c1cc(-c2ccccc2)on1,test_scaffolds
CCn1nccc1CN(C)C(=O)c1ccc(C)cc1,test_scaffolds
CCOC(=O)c1c(NC(C)=O)sc(C(=O)N2CCOCC2)c1C,test_scaffolds
Cc1ccc(C(=O)NCCn2nc(C)c(Br)c2C)cc1,test_scaffolds
Cc1ccccc1C(=O)NCCn1nc(C)c(Br)c1C,test_scaffolds
CCn1nccc1CNC(=O)c1c(F)cccc1F,test_scaffolds
COc1cc(C(=O)NCc2ccnn2C)ccc1OC(F)F,test_scaffolds
CCn1nccc1CNC(=O)c1ccccc1OC(F)F,test_scaffolds
Cc1c(NC(=O)c2cc3ncccn3n2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
CCn1nccc1CNC(=O)c1ccc(Cl)cc1Cl,test_scaffolds
CN(Cc1ccnn1C)C(=O)c1ccc(Cl)cc1Cl,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)on2)cc1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N(C)Cc3ccnn3C)no2)cc1,test_scaffolds
CCn1nccc1CN(C)C(=O)c1cc(-c2ccc(C)cc2)on1,test_scaffolds
Cc1cc(C)n(NC(=O)c2cc(C(F)(F)F)nn2C)c(=O)c1,test_scaffolds
Cc1ccc(Cl)c(OCn2ccc(C(=O)N3CCCC3)n2)c1,test_scaffolds
O=C(Nc1nccc(-c2ccco2)n1)c1ccc(Cl)cc1,test_scaffolds
CCn1nccc1CNC(=O)c1ccc(Cl)cc1,test_scaffolds
Cc1nn(C)c(C)c1CNC(=O)c1ccn(COc2ccccc2)n1,test_scaffolds
Cc1ccc(-c2cc(C(=O)NCc3ccnn3C)no2)cc1,test_scaffolds
CCn1nccc1CNC(=O)c1cc(-c2ccc(C)cc2)on1,test_scaffolds
Cc1c(CNC(=O)c2ccn(COc3ccccc3)n2)cnn1C,test_scaffolds
O=C(c1ccn(COc2cccc(Cl)c2)n1)N1CCCC1,test_scaffolds
O=C(c1ccn(COc2ccccc2)n1)N1CCCC1,test_scaffolds
CN(Cc1ccnn1C)C(=O)c1ccc(Cl)cc1,test_scaffolds
Cc1cc(C)cc(OCn2ccc(C(=O)N3CCCC3)n2)c1,test_scaffolds
CCn1nccc1CNC(=O)c1cc(OC)cc(OC)c1,test_scaffolds
NC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CCn1nccc1CN(C)C(=O)c1cccc(C)c1,test_scaffolds
N#CCSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
Cc1nn(C)cc1CNC(=O)c1ccn(COc2ccccc2)n1,test_scaffolds
Cc1ccc(C)c(OCn2ccc(C(=O)N3CCCC3)n2)c1,test_scaffolds
CCn1nccc1CN(C)C(=O)c1cc(OC)cc(OC)c1,test_scaffolds
CCn1nccc1CN(C)C(=O)c1ccc(Cl)cc1Cl,test_scaffolds
Cn1cc(CNC(=O)c2ccn(COc3ccccc3)n2)cn1,test_scaffolds
O=C(Nn1cnnc1)c1ccc(-c2ccccc2)cc1,test_scaffolds
Cc1ccc(OCn2ccc(C(=O)NCc3cnn(C)c3)n2)c(C)c1,test_scaffolds
COc1ccc(OCn2ccc(C(=O)N3CCCC3)n2)cc1,test_scaffolds
CCn1ccc(CNC(=O)c2cc(-c3cccs3)on2)n1,test_scaffolds
CCn1ccc(C(C)NC(=O)c2cc(-c3cccs3)on2)n1,test_scaffolds
CCn1cc(Cl)c(CNC(=O)c2cc(-c3cccs3)on2)n1,test_scaffolds
Cn1c(NC(=O)c2cc(-c3cccs3)on2)nc2ccccc21,test_scaffolds
COc1cc(OC)cc(C(=O)N(C)Cc2ccnn2C)c1,test_scaffolds
Cc1nn(C(F)F)c(C)c1S(=O)(=O)N1CCCC1,test_scaffolds
FC(F)Oc1cccc(-c2nnc(-c3ccccn3)o2)c1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)C1CCN(S(C)(=O)=O)CC1,test_scaffolds
O=S(=O)(Nc1ncn(Cc2ccccc2)n1)c1ccc(F)cc1,test_scaffolds
CCOc1cc(-c2nnc(-c3ccccn3)o2)ccc1OC(F)F,test_scaffolds
O=S(=O)(Nc1ncn(Cc2ccccc2)n1)c1ccc(Cl)cc1,test_scaffolds
Clc1cnn(Cc2nc(-c3ccccc3)no2)c1,test_scaffolds
CCn1cc(C(=O)N(C)Cc2nn(CC)cc2Br)cn1,test_scaffolds
CC1CCc2onc(C(=O)Nc3ccc(F)cc3F)c2C1,test_scaffolds
CC1CCc2onc(C(=O)Nc3cc(F)ccc3F)c2C1,test_scaffolds
Cc1cc(-c2nnc(-c3cccc(C(F)(F)F)c3)o2)n(C)n1,test_scaffolds
COc1cc(-c2nnc(-c3cc(C)nn3C)o2)ccc1OC(F)F,test_scaffolds
Fc1ccc(OCc2nc3c4ccccc4ncn3n2)cc1,test_scaffolds
Cc1ccccc1OCc1nc2c3ccccc3ncn2n1,test_scaffolds
CC1CCc2onc(C(=O)NC3CCCc4ccccc43)c2C1,test_scaffolds
Cn1cc(Br)c(C(=O)NCc2ccco2)n1,test_scaffolds
CCCc1cc(C(N)=O)c(NC(=O)c2csc(C)c2C)s1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2nccc(-c3ccco3)n2)c1,test_scaffolds
Cc1sc2c(c1C)C(=O)NC1c3ccccc3C(=O)N21,test_scaffolds
O=C(Nc1cc(F)ccc1F)c1noc2c1CCCC2,test_scaffolds
Cc1sc2ncn3nc(C4CC4c4ccccc4)nc3c2c1C,test_scaffolds
O=C(CCS(=O)(=O)c1ccccc1)NCc1ccco1,test_scaffolds
O=C(NC1CCCc2ccccc21)c1noc2c1CCCC2,test_scaffolds
Cc1ccc(S(=O)(=O)CCC(=O)N2CCCC2)cc1,test_scaffolds
O=C(CCS(=O)(=O)c1ccccc1)N1CCCC1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(N)=O,test_scaffolds
CN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)cc1Cl,test_scaffolds
Cc1nc(SCCOc2ccccc2)[nH]c(=O)c1C,test_scaffolds
CS(=O)(=O)N(CC(=O)NC1CCCCCC1)c1ccccc1,test_scaffolds
CC(=O)Nc1nc(-c2c(F)c(F)c(F)c(F)c2F)cs1,test_scaffolds
COCCCn1c(-c2ccccc2)nc2ccccc2c1=O,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2)cc1,test_scaffolds
Cc1cc(NC(=O)CCCCC(=O)Nc2cc(C)on2)no1,test_scaffolds
Cc1nccn1CCCOc1cccc2ccccc12,test_scaffolds
COc1ccc(C(=O)NCCCc2ccccc2)cc1OC,test_scaffolds
CC(=O)c1ccc(NCCC(=O)c2ccco2)cc1,test_scaffolds
CSc1nnc2c3c4c(sc3nc(C)n12)CCC4,test_scaffolds
Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c(C)c1,test_scaffolds
O=S1(=O)C=C(Oc2ccc(F)cc2)c2ccccc21,test_scaffolds
CC(NC(=O)CCC(=O)Nc1ccccc1O)c1ccccc1,test_scaffolds
Cc1noc(C)c1CSc1nnc2ccc3ccccc3n12,test_scaffolds
Cc1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)cc1Cl,test_scaffolds
O=C(Cn1cc(CO)c2ccccc21)Nc1ccccc1,test_scaffolds
CC(=O)NC(C)(COc1nonc1C)COc1nonc1C,test_scaffolds
CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccco1,test_scaffolds
CCc1ccc(OCC(=O)Nn2cnnc2)c(Br)c1,test_scaffolds
COCCn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1,test_scaffolds
Cn1nnc2cc(NC(=O)N3CCN(c4ccccc4)CC3)ccc21,test_scaffolds
CCCCS(=O)(=O)c1sc2nc(C)cc(C)c2c1N,test_scaffolds
O=C(Nc1cccc(C(=O)c2ccccc2)c1)c1cccnc1,test_scaffolds
CC(=O)c1ccccc1OCCOc1ccccc1C(C)=O,test_scaffolds
O=C(NCCOc1ccccc1)c1cc2ccccc2oc1=O,test_scaffolds
N#CCCCN1C(=O)C(O)(CC(=O)c2cccs2)c2ccccc21,test_scaffolds
O=S(=O)(NCCSc1ccccc1)c1ccccc1,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
COc1ccccc1OCCSc1nnc(-c2ccccc2)n1N,test_scaffolds
COCc1cc(C)nc(SCC(=O)Nc2ncc(C)s2)c1C#N,test_scaffolds
O=C(CSc1ccc2ccccc2c1)N1CCOCC1,test_scaffolds
CCOCCc1nnc(NC(=O)c2ccc(Cl)cc2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)s1,test_scaffolds
Cc1nnc(NC(=O)C2(c3ccccc3)CCOCC2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccc(OC)cc2)s1,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccc(Cl)cc3)c(C)nn2c1N,test_scaffolds
CCOCCc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
COc1ccccc1-c1c(C)nn2c(C)c(C(C)=O)cnc12,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccccc3OC)c(C)nn2c1C,test_scaffolds
O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCc2ccccc21,test_scaffolds
COc1c(Cl)cc(C(=O)Nc2nnc(C)s2)cc1Cl,test_scaffolds
CC(=O)c1cccc(NC(=O)Nc2c(C)nn(C)c2C)c1,test_scaffolds
COc1cccc(NC(=O)NCCc2ccccc2OC)c1,test_scaffolds
CCCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2ccc(F)cc2F)c1C,test_scaffolds
Cn1cc(NC(=O)Nc2ccccc2C(F)(F)F)c(C(N)=O)n1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccccc2SCC)s1,test_scaffolds
COc1ccc(-c2c(C)nn3c(N)c(C#N)cnc23)cc1,test_scaffolds
COCCCNC(=O)c1cc(C)nc2ccc(F)cc12,test_scaffolds
C=CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1O,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2ccc(C(C)=O)cc2)c1C,test_scaffolds
CCSc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1,test_scaffolds
CCCCC(=O)Nc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2)cc1C,test_scaffolds
COC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C,test_scaffolds
NC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1,test_scaffolds
CN(C)c1nc(N)nc(CSc2ncc(Cl)cc2Cl)n1,test_scaffolds
Cc1ccc(OCC(=O)Nc2ccc3oc(=O)ccc3c2)cc1,test_scaffolds
C=CCNc1nc(-c2cccc(NC(C)=O)c2)cs1,test_scaffolds
Nc1nncn1C(=O)CCCOc1ccc(Cl)cc1Cl,test_scaffolds
CN(Cc1ccccc1)C(=O)c1cc(-c2ccccc2)on1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)on1,test_scaffolds
C=CCSc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
COCCSc1ccccc1C(=O)Nc1nnc(C)s1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ncccn3)CC2=O)cc1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3C(N)=O)CC2=O)cc1,test_scaffolds
COCCSc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
CCCC(C)c1nnc(NC(=O)c2c(OC)cccc2OC)s1,test_scaffolds
COCCSc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
C=CCNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,test_scaffolds
CN(CC(=O)Nc1ccccc1C#N)S(=O)(=O)c1ccccc1,test_scaffolds
CN(CC(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1,test_scaffolds
CN(CC(=O)Nc1ccccc1C(N)=O)S(=O)(=O)c1ccccc1,test_scaffolds
CC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1,test_scaffolds
CC(C)(C)c1csc(NC(=O)Cn2c(=O)oc3ccccc32)n1,test_scaffolds
CC(CCc1ccccc1)NC(=O)c1ccc(N)cc1,test_scaffolds
CCCSc1nc2sc3c(c2c2nncn12)CCC3,test_scaffolds
CN(C)S(=O)(=O)c1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
Cc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
Cc1ccc(N(C(C)C(=O)NCc2ccco2)S(C)(=O)=O)cc1,test_scaffolds
NC(=O)CSc1nc2ccccc2c2nc3ccccc3n12,test_scaffolds
Cc1ccc(NC(=O)CCC(=O)NCc2ccccc2)cc1C,test_scaffolds
Cc1ccc(C(=O)CCNc2cccc(Br)c2)o1,test_scaffolds
CSc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1,test_scaffolds
O=C(Cn1c(=O)sc2ccccc21)Oc1ccccc1Cl,test_scaffolds
CCOCC(O)CSc1nc2ccccc2o1,test_scaffolds
CCOc1cc(C(=O)N2CCOCC2)ccc1OCc1ccccc1,test_scaffolds
C=CCSc1nnc(NC(=O)CSc2nnc(C)s2)s1,test_scaffolds
CSc1nsc(SCC(=O)Nc2nccs2)n1,test_scaffolds
O=C(NCCCN1CCCC1=O)c1cccs1,test_scaffolds
CCCCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COC(=O)Nc1sccc1C(=O)Nc1sccc1C(=O)OC,test_scaffolds
O=C(Nc1nncs1)c1cc(Br)ccc1Cl,test_scaffolds
CCCOc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
Cc1nnc(NC(=O)c2cc(Br)cs2)s1,test_scaffolds
Cc1scc(C(=O)NCCCN2CCCC2=O)c1-c1ccccc1,test_scaffolds
Cc1noc(C)c1C(=O)N(Cc1ccccc1)c1ccccc1,test_scaffolds
Cc1ccc(Cl)c(OCC(=O)Nc2nncs2)c1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1ccc2nc[nH]c2c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCO)cc1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(OC(C)=O)cc2)s1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C,test_scaffolds
CSc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1,test_scaffolds
O=C(Nc1cccc(Cl)c1)c1cnn2cccnc12,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)NCc2ccccc2)C1,test_scaffolds
O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1,test_scaffolds
CC(=O)c1c(C)n(CC(=O)Nc2cccc(C)c2)c2ccccc12,test_scaffolds
COc1cccc(NC(=O)Cn2c(C)c(C(C)=O)c3ccccc32)c1,test_scaffolds
CC(=O)c1c(C)n(CC(=O)N2CCCC2)c2ccccc12,test_scaffolds
CCOC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,test_scaffolds
O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccc(Cl)cn1,test_scaffolds
COc1ccc(OC)c(NC(=O)Cn2cc(C#N)c3ccccc32)c1,test_scaffolds
CCCCc1nnc(NC(=O)c2c(OC)cccc2OC)s1,test_scaffolds
CC1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1,test_scaffolds
CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1cccc(N)c1,test_scaffolds
CCCCc1nnc(NC(=O)C(C)Oc2ccccc2)s1,test_scaffolds
CCN(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccccc1,test_scaffolds
COc1ccc(NC(=O)Oc2ccc3c(c2)CCC3)cc1OC,test_scaffolds
COC(=O)c1cn(CC(=O)Nc2ccccc2OC)c2ccccc12,test_scaffolds
COc1ccccc1NC(=O)Cn1cc(C#N)c2ccccc21,test_scaffolds
O=C(c1ccccc1)c1ccc(C(=O)N2CCOCC2)cc1,test_scaffolds
Cn1c(CNC(=O)Cc2ccccc2)nc2ccccc21,test_scaffolds
NC(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1,test_scaffolds
CCOC(=O)c1cc(OC(=O)c2ccco2)n(-c2ccccc2)n1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1cnn2cccnc12,test_scaffolds
CCOC(=O)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1,test_scaffolds
CCc1nnc(NC(=O)CSc2nnc(C)s2)s1,test_scaffolds
CCOCCc1nnc(NC(=O)c2cc(Cl)ccc2Cl)s1,test_scaffolds
COc1ccccc1OCCCc1c(C)n[nH]c1C,test_scaffolds
CCN(CC(=O)Nc1ccccc1C)S(=O)(=O)c1ccccc1,test_scaffolds
CC(=O)Oc1ccc(C(=O)NCCCc2ccccc2)cc1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1cc2ncc(Br)cn2n1,test_scaffolds
O=C(c1ccccc1)N1CCN(S(=O)(=O)N2CCCCC2)CC1,test_scaffolds
O=C(COc1ccc(Br)cc1Cl)Nn1cnnc1,test_scaffolds
O=C(c1cc2nc(C3CC3)cc(C(F)F)n2n1)N1CCOCC1,test_scaffolds
CN1C(=O)C(O)(CC(=O)c2cccs2)c2cc(Cl)ccc21,test_scaffolds
CCc1nnc(NC(=O)c2cccc(Br)c2)s1,test_scaffolds
O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCCCC1,test_scaffolds
CCCc1nnc(NC(=O)CSc2nnc(C)s2)s1,test_scaffolds
COc1ccc(NC(=O)CCOc2ccc(OC)cc2)cc1,test_scaffolds
CCC1CCCCN1C(=O)c1cc2ncc(Br)cn2n1,test_scaffolds
COc1ccc2oc(=O)c(C(=O)N3c4ccccc4CC3C)cc2c1,test_scaffolds
Cc1ccc(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,test_scaffolds
CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)c1ccco1,test_scaffolds
CCOC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCC(=O)Nc2ccccc2F)c1,test_scaffolds
COc1cccc(C(=O)Nc2nsc(-c3ccccc3)n2)c1,test_scaffolds
CCOc1cc(S(=O)(=O)N2CCCC2)ccc1Br,test_scaffolds
CCOC(=O)c1sc(-n2c(C)ccc2C)c(C#N)c1C,test_scaffolds
CN(Cc1ccccc1)C(=O)c1nn2cccnc2c1Cl,test_scaffolds
CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(OC)cc1,test_scaffolds
NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl,test_scaffolds
Cc1nnc(NC(=O)COc2ccc(C(C)C)c(C)c2)s1,test_scaffolds
CC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
O=S(=O)(c1ccc(F)cc1)n1nnc2ccccc21,test_scaffolds
O=C(Cn1c(NCCCO)nc2ccccc21)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)Cn2c(NCCCO)nc3ccccc32)cc1,test_scaffolds
COc1ccc(CC(=O)NCc2ccccc2)cc1OC,test_scaffolds
CCOC(=O)N1CCN(C(=O)Cn2nc(C)c3ccccc32)CC1,test_scaffolds
Cc1nn(C(C)C(=O)NC2CCCc3ccccc32)c2ccccc12,test_scaffolds
Fc1ccc(-c2nnc(Cc3nnc(-c4ccc(F)cc4)o3)o2)cc1,test_scaffolds
Cn1c(C(=O)N2COCC2(C)C)cc2c(=O)n3ccccc3nc21,test_scaffolds
COc1ccc(OCCSc2nc(C)cc(=O)[nH]2)cc1,test_scaffolds
Cc1cccn2c(=O)c3cc(C(=O)N4COCC4(C)C)n(C)c3nc12,test_scaffolds
O=C(Cc1ccc(-c2ccccc2)cc1)NCc1ccccn1,test_scaffolds
O=C(Nc1c(F)cccc1F)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
COCCCNC(=O)c1ccc2c(c1)ncn2-c1ccccc1OC,test_scaffolds
CCCNC(=O)c1ccc2c(c1)ncn2-c1ccccc1OC,test_scaffolds
CCOc1ccccc1-n1cnc2cc(C(=O)NCCOC)ccc21,test_scaffolds
COCCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(OC)cc1,test_scaffolds
COCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(OC)cc1,test_scaffolds
CCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(OC)cc1,test_scaffolds
COCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(F)cc1F,test_scaffolds
CCCNC(=O)c1ccc2c(c1)ncn2-c1cc(OC)ccc1OC,test_scaffolds
COCCNC(=O)c1ccc2c(c1)ncn2-c1cc(C)ccc1OC,test_scaffolds
COCCCNC(=O)c1ccc2c(c1)ncn2-c1cccc(F)c1,test_scaffolds
COCCNC(=O)c1ccc2c(c1)ncn2-c1cccc(F)c1,test_scaffolds
CCOCCCNC(=O)c1ccc2c(c1)ncn2-c1cccc(F)c1,test_scaffolds
COCCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1,test_scaffolds
COCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(F)c1,test_scaffolds
CCCNC(=O)c1ccc2c(c1)nc(C)n2-c1ccc(OCC)cc1,test_scaffolds
COCCNC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1OC,test_scaffolds
COCCNC(=O)c1ccc2c(c1)nc(C)n2-c1ccc(OC)cc1,test_scaffolds
COCCNC(=O)c1ccc2c(c1)nc(C)n2-c1ccc(F)cc1F,test_scaffolds
CCCNC(=O)c1ccc2c(c1)nc(C)n2-c1ccc(F)cc1F,test_scaffolds
COCCNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(F)c1,test_scaffolds
CCCNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(F)c1,test_scaffolds
Cc1csc(NC(=O)Cn2c(=O)oc3ccccc32)n1,test_scaffolds
Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)n1,test_scaffolds
Cc1cccc(NC(=O)Cn2c(=O)oc3cc(Cl)ccc32)n1,test_scaffolds
COc1cccc(OC)c1C(=O)NCC1COc2ccccc2O1,test_scaffolds
COc1cccc(C(=O)NCC2COc3ccccc3O2)c1,test_scaffolds
O=C(Cc1ccc(-n2cccc2)cc1)NCc1cccs1,test_scaffolds
CC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2ccc(C)cn2)c1C,test_scaffolds
O=C(CCn1cccc1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
O=C(CCN1C(=O)COc2ccccc21)NCCc1ccccc1,test_scaffolds
O=C(CCN1C(=O)COc2ccccc21)NCc1ccc(F)cc1,test_scaffolds
Cc1ccc(CNC(=O)CCN2C(=O)COc3ccccc32)cc1,test_scaffolds
CCC(C)N1C(=O)CCC1C(=O)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
O=S(=O)(Cc1ccccc1)Nc1ccc(Cl)cn1,test_scaffolds
CCCSc1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
CCOCCc1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
COc1ccc2nc(SCC(=O)NCc3ccccc3)[nH]c2c1,test_scaffolds
Cc1ccc(S(=O)(=O)CCC(=O)NCc2ccco2)cc1,test_scaffolds
COC(=O)CNC(=O)c1cc2c(=O)oc3ccccc3c2s1,test_scaffolds
CCS(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1,test_scaffolds
Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCc3ccco3)n12,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(F)cc2)s1,test_scaffolds
CC(C)(C)c1ccc(OCC(=O)Nn2cnnc2)cc1,test_scaffolds
COCCCn1c(-c2ccco2)nc2ccccc2c1=O,test_scaffolds
O=C(CCn1c(=O)[nH]c2ccccc2c1=O)NC1CCCC1,test_scaffolds
O=C(CCCCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccco1,test_scaffolds
CCCOc1ccc(C(=O)Nc2nnc(CC)s2)cc1,test_scaffolds
CCOC(=O)c1[nH]c(C)c(C(=O)NC2CCCCCC2)c1C,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(Cl)cc2C)s1,test_scaffolds
O=S(=O)(NCCSc1ccccc1)c1ccc(F)cc1,test_scaffolds
CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1,test_scaffolds
COc1ccccc1OCCOc1ccc(F)cc1,test_scaffolds
COc1cccc(OC)c1OCCOc1ccccc1F,test_scaffolds
O=C(CCCOc1ccccc1)N1CCCc2ccccc21,test_scaffolds
O=C(CCCOc1ccccc1)N1CCN(c2ccccc2)CC1,test_scaffolds
COc1cccc(OCCSc2nc3c(N)ncnc3[nH]2)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)cc1,test_scaffolds
CCCOc1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
CCc1nnc(NC(=O)COc2ccccc2C(C)(C)C)s1,test_scaffolds
COc1ccccc1OCCNC(=O)Nc1cccc(Cl)c1,test_scaffolds
Cc1cc(OCC(=O)Nn2cnnc2)cc(C)c1Br,test_scaffolds
C=CCOc1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1,test_scaffolds
O=C(Cc1cccs1)NCCCc1ccccc1,test_scaffolds
C=CCNC(=O)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
CCOc1ccc2nc(SCC(=O)NCc3ccccc3)[nH]c2c1,test_scaffolds
O=C(Cn1cnc2c(oc3ccccc32)c1=O)NCc1ccccc1,test_scaffolds
Clc1ccc(OCc2nnc(-c3ccncc3)o2)c(Cl)c1,test_scaffolds
O=S(=O)(NCC1CCCO1)c1cccc2nonc12,test_scaffolds
CCCCCc1nnc(NC(=O)c2ccc(OC)cc2)s1,test_scaffolds
Cc1cccc(C(=O)Nc2nnc(CC(C)C)s2)c1,test_scaffolds
Cc1cccc(C(=O)Nc2nnc(C(F)(F)F)s2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1,test_scaffolds
O=C(Nc1nncs1)c1ccc(Br)cc1,test_scaffolds
O=C(Nc1ccc(F)cc1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
CC(C)(C)c1ccc(C(=O)NCCC(=O)NCc2ccco2)cc1,test_scaffolds
O=C(CCNC(=O)c1ccccc1Cl)NCc1ccco1,test_scaffolds
COCCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1F,test_scaffolds
CCCCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1F,test_scaffolds
CCCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1F,test_scaffolds
Cc1ccc(CNC(=O)CCNC(=O)c2ccc3c(c2)OCO3)cc1,test_scaffolds
COCCCNC(=O)c1ccc2c(c1)ncn2-c1cccc(Cl)c1,test_scaffolds
COCCNC(=O)c1ccc2c(c1)ncn2-c1cccc(C)c1,test_scaffolds
CCc1ccc(-n2cnc3cc(C(=O)NCCOC)ccc32)cc1,test_scaffolds
COCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(C)cc1C,test_scaffolds
COCCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(C)cc1C,test_scaffolds
COCCNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(C)c1,test_scaffolds
COCCNC(=O)c1ccc2c(c1)ncn2-c1ccc(C)c(Cl)c1,test_scaffolds
COCCNC(=O)c1ccc2c(c1)ncn2-c1cc(C)cc(C)c1,test_scaffolds
CCc1ccccc1-n1cnc2cc(C(=O)NCCCOC)ccc21,test_scaffolds
COc1ccccc1OCCSc1nc2c(N)ncnc2[nH]1,test_scaffolds
CC(=O)Nn1c(-c2ccccc2)nc2ccc(Cl)cc2c1=O,test_scaffolds
CCOC(=O)N1CCN(c2c(-c3ccc(C)cc3)c(=O)c2=O)CC1,test_scaffolds
CCOC(=O)N1CCN(c2c(-c3ccc(C)c(C)c3)c(=O)c2=O)CC1,test_scaffolds
COC(=O)c1sccc1-c1ccc(C(=O)Nc2cccnc2)o1,test_scaffolds
COc1ccc(C2OC(=O)CC2C(=O)NC(C)C)cc1,test_scaffolds
Cc1cc2n(c(=O)c1C#N)CCN2c1ccc(Cl)cc1,test_scaffolds
O=C1CSc2ccc(C(=O)NCCC3=CCCCC3)cc2N1,test_scaffolds
COCCCNC(=O)c1cc(C)nc2ccccc12,test_scaffolds
Cc1cc(C)n2nc(SCC(=O)NCc3ccco3)nc2n1,test_scaffolds
O=C(NCCCCCNC(=O)c1ccccc1)c1ccccc1,test_scaffolds
O=C(NCc1cccnc1)c1cc(-c2ccncc2)nc2ccccc12,test_scaffolds
COc1ccccc1-c1c(C#N)c(C)nc(C)c1C#N,test_scaffolds
CCCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1,test_scaffolds
NC(=O)C(CCC(=O)c1ccc(F)cc1)S(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)CCC(C(N)=O)S(=O)(=O)c2ccccc2)cc1,test_scaffolds
NC(=O)C(CCC(=O)c1cccs1)S(=O)(=O)c1ccccc1,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(-n2cccn2)nc1,test_scaffolds
O=C(Nc1ccc(F)cc1F)c1ccc(-n2cccn2)nc1,test_scaffolds
COc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)cc1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2ccc(-n3cccn3)nc2)c1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)cc1,test_scaffolds
COc1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,test_scaffolds
COc1ccccc1NC(=O)c1ccc(-n2cccn2)nc1,test_scaffolds
CCOc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)cc1,test_scaffolds
COc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)cc1OC,test_scaffolds
COc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)c(OC)c1,test_scaffolds
Cn1nc(C(F)(F)F)c(C#N)c1Oc1ccc(C#N)cc1,test_scaffolds
CNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1,test_scaffolds
COc1ccc(-c2nc(C(F)(F)F)nc(C(F)(F)F)n2)cc1,test_scaffolds
COCCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1,test_scaffolds
Cc1cc(N(C)CCC#N)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,test_scaffolds
Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CC3)o2)cc1,test_scaffolds
COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CC2)o1,test_scaffolds
COc1ccc(S(=O)(=O)Cc2ccc(C(=O)NC3CC3)o2)cc1,test_scaffolds
COc1ccccc1-c1c(C)nn2c(N(C)CCC#N)cc(C)nc12,test_scaffolds
COCCNc1cc(C)nc2c(-c3ccccc3OC)c(C)nn12,test_scaffolds
O=C(CCCCC(=O)Nc1ccccn1)Nc1ccccn1,test_scaffolds
O=C(c1c[nH]c(-c2ncn[nH]2)c1)c1ccc(Cl)cc1Cl,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1Cl,test_scaffolds
CCCCc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
Cc1nc2ccccc2nc1SCC(=O)Nc1ccccc1,test_scaffolds
COc1ccc(CSc2nnnn2-c2ccccc2)cc1OC,test_scaffolds
COc1ccccc1N1C(N)=NC(N)=NC1c1ccccc1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccccc2O)s1,test_scaffolds
Cc1cc(N2CCOCC2)nc(SCC(N)=O)n1,test_scaffolds
C=CCSc1nnc(-c2ccc(C(F)(F)F)nc2C)o1,test_scaffolds
C#CCSc1nnc(-c2ccc(C(F)(F)F)nc2C)o1,test_scaffolds
CCOC(=O)CNC(=O)c1cccnc1Sc1ccc(C)cc1,test_scaffolds
CC(C)(C)C(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
O=C(NCc1ccccn1)c1ccc2ccccc2c1,test_scaffolds
Cc1ccc(CNC(=O)CCC(=O)Nc2ccc(C)cc2C)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)NCCc2ccccc2)c1,test_scaffolds
O=C(Nc1cc2ccccc2cc1NC(=O)c1ccco1)c1ccco1,test_scaffolds
Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccn2)n1,test_scaffolds
C1CCCN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)NCc1ccc(F)cc1,test_scaffolds
O=C(CCc1ccccc1)OCC(=O)c1ccccc1,test_scaffolds
N#Cc1c(N)nc(-c2ccccc2)nc1-c1ccccc1,test_scaffolds
O=C(Cc1ccccc1)Cn1nnc2ccccc21,test_scaffolds
COc1ccc(-c2cc3cc(N)ccc3oc2=O)cc1,test_scaffolds
CC(=O)c1ccc(-n2nc3ccc4nonc4c3n2)cc1,test_scaffolds
Oc1cc2nn(-c3ccccc3)nc2c2nonc12,test_scaffolds
COc1ccc(CNS(=O)(=O)Oc2ccccc2O)cc1OC,test_scaffolds
O=S(=O)(NCc1ccccc1)Oc1ccccc1O,test_scaffolds
O=S(=O)(NCc1ccc(Cl)cc1Cl)Oc1ccccc1O,test_scaffolds
Cc1ccc(CNS(=O)(=O)Oc2ccccc2O)cc1,test_scaffolds
O=S(=O)(NCc1ccc(Cl)cc1)Oc1ccccc1O,test_scaffolds
COc1ccccc1CNS(=O)(=O)Oc1ccccc1O,test_scaffolds
COc1cc(CS(=O)c2ccccc2)nc(-c2ccccc2)n1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cccc(Cl)c1Cl,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(Cl)cc1Cl,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(F)cc1F,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(F)c(Cl)c1F,test_scaffolds
COc1ccc(OC)c(NC(=O)c2c(C)noc2C)c1,test_scaffolds
O=C(CS(=O)(=O)c1ccc2ccccc2c1)Nc1ccccc1O,test_scaffolds
N#Cc1cnc(NCc2ccc(Cl)cc2Cl)nc1,test_scaffolds
Cc1onc(C#N)c1C(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
COc1ccccc1COC(=O)Cn1c(=O)sc2ccccc21,test_scaffolds
COc1ccc(-c2nc3ccccc3c(=O)n2NC(N)=O)cc1OC,test_scaffolds
Cc1sc(NC(=O)C(C)C)nc1-c1ccccc1,test_scaffolds
CCCCOc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1OC,test_scaffolds
CCC(C)c1nnc(NC(=O)c2ccccc2O)s1,test_scaffolds
COc1ccc(C2(C#N)CCC3Nc4ccccc4C3C2)cc1OC,test_scaffolds
Nn1cnn2c(SCC(=O)Nc3cnccn3)nnc12,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CCOC(=O)Nc2ccccc2)cc1,test_scaffolds
CCOC(=O)c1cnc2c(F)cc(Cl)cc2c1O,test_scaffolds
CCOC(=O)c1cnc2c(Cl)cc(F)cc2c1Cl,test_scaffolds
CCOC(=O)c1cnc2c(C#N)cccc2c1Cl,test_scaffolds
CCOC(=O)c1cnc2cc(F)cc(F)c2c1Cl,test_scaffolds
COc1ccc(-c2cnn3cc(C#N)cnc23)cc1,test_scaffolds
N#CC1c2ccccc2C=CN1C(=O)c1ccccc1Cl,test_scaffolds
Cc1cccc(C(=O)N2C=Cc3ccccc3C2C#N)c1,test_scaffolds
CCCSc1nc(=O)c2cccnc2n1-c1ccc(OC)cc1,test_scaffolds
O=C1C(=O)N(S(=O)(=O)c2ccccc2)c2ccccc21,test_scaffolds
COc1cc(C(F)(F)F)nc2ccc(C#CCO)cc12,test_scaffolds
O=C(CCC(=O)c1cccs1)c1cccs1,test_scaffolds
Cn1ccnc1SCc1nccn1Cc1ccc(Cl)cc1,test_scaffolds
Cn1c(=O)c2c(nc3oc(-c4ccc(Cl)cc4)cn32)n(C)c1=O,test_scaffolds
CC(=O)Nc1nc(-c2ccc(F)cc2F)cs1,test_scaffolds
COc1cc(C)nc2nc(S(=O)(=O)Cc3ccccc3)nn12,test_scaffolds
COc1cc(OC)n2nc(S(=O)(=O)Cc3ccccc3)nc2n1,test_scaffolds
CC(=O)Nc1ccccc1OCCOc1ccccc1NC(C)=O,test_scaffolds
NC(=O)c1ccccc1OCCOc1ccccc1C(N)=O,test_scaffolds
O=C(Nc1ncc2c(n1)-c1ccccc1CC2)c1cccs1,test_scaffolds
c1csc(-c2ccnc3nc(-n4cccc4)nn23)c1,test_scaffolds
N#Cc1cnc(NCc2cccc(C(F)(F)F)c2)nc1,test_scaffolds
NC(=O)C(c1ccsc1)c1ncc(C(F)(F)F)cc1Cl,test_scaffolds
O=C(Nc1ccc(Oc2ncccn2)c(Cl)c1)C1CC1,test_scaffolds
O=C(Nc1ccccc1)c1cc(O)n(Cc2ccccc2)c(=O)n1,test_scaffolds
N#CC1(c2ccccc2)CCN(C(=O)c2ccc(Cl)cc2)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cc1,test_scaffolds
Cc1cc(NC(=O)Cc2cccs2)c2ccccc2n1,test_scaffolds
Nc1nc2ccccc2n1CCCCn1c(N)nc2ccccc21,test_scaffolds
O=C(NCC1CCCO1)Nc1cccc(C(F)(F)F)c1,test_scaffolds
Cc1cc(=O)n(-c2nc(-c3ccccc3)cc(-c3ccccc3O)n2)[nH]1,test_scaffolds
COc1cc(C=c2sc3n(c2=O)CCCN=3)ccc1O,test_scaffolds
Cc1cccc(NC(=O)CCC(=O)NCc2ccccc2)c1C,test_scaffolds
O=C1Nc2ccc(Oc3ccc4c(c3)C(=O)C(=O)N4)cc2C1=O,test_scaffolds
O=C(NCCCCNC(=O)c1ccncc1)c1ccncc1,test_scaffolds
c1ccc2c(c1)ncn2CCCCn1cnc2ccccc21,test_scaffolds
OCCNc1cc(-c2ccccc2)nc(-c2ccccc2)n1,test_scaffolds
COc1ccccc1-c1nc(NC(N)=O)nc(NC(N)=O)n1,test_scaffolds
CCOc1ccc(N2CCn3c2cc(C)c(C#N)c3=O)cc1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
NC(=O)Nn1c(-c2ccccc2)nc2ccccc2c1=O,test_scaffolds
CC(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1,test_scaffolds
Cc1ccc(N2CCn3c2cc(C)c(C#N)c3=O)cc1C,test_scaffolds
Cc1ccc(CCC(=O)Nc2nc3ccccc3s2)o1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(NC(C)=O)n2)cc1,test_scaffolds
Nn1c(-c2ccccc2Br)nc2ccccc2c1=O,test_scaffolds
CCCCCc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
O=C1CCN1C1(C(=O)NC2CCCCC2)CCCCC1,test_scaffolds
Cc1nc(N2CCOCC2)cc(N2CCOCC2)n1,test_scaffolds
O=C(Nc1nc[nH]n1)Nc1cccc2ccccc12,test_scaffolds
Cc1cc(Cl)ccc1OCC(=O)Nn1cnnc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1,test_scaffolds
CCOC(=O)C=C(Nc1ccc(OC)cc1N)c1ccccc1,test_scaffolds
Nc1ncnc2c1cnn2-c1nc2ccccc2s1,test_scaffolds
Cc1cc(CSc2nncn2C)c2ncccc2c1,test_scaffolds
CCOC(=O)Cc1nnc(NC(=O)c2ccc(C)cc2)s1,test_scaffolds
COC(=O)Cn1ncc(N2CC(C)OC(C)C2)c(Cl)c1=O,test_scaffolds
COCc1cc(C)nc(Sc2ccccc2)c1C#N,test_scaffolds
Cc1ccc(-c2csc3nc(=O)c(C)nn23)cc1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
Cc1cc(OCC#N)nc(NCc2ccccc2)n1,test_scaffolds
O=C(NC1OCCOC1NC(=O)c1ccccc1)c1ccccc1,test_scaffolds
Cc1ccccc1CNC(=O)NCc1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)NCc2ccccc2)cc1,test_scaffolds
O=S(=O)(c1cccc(-n2cnnn2)c1)N1CCOCC1,test_scaffolds
Cc1cc(NC(=O)c2cc3c(s2)CCCC3)no1,test_scaffolds
N#CCc1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
CC1CN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)CC(C)O1,test_scaffolds
O=C1N(c2ccccc2)c2ccccc2C1(O)C(F)(F)F,test_scaffolds
O=C(c1cccs1)n1cc(C(F)(F)F)ccc1=O,test_scaffolds
CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccncc1,test_scaffolds
COC(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1,test_scaffolds
N#CC(C(=O)c1cccs1)c1nc2ccccc2o1,test_scaffolds
O=C(Cc1ccccc1)N1CCN(c2ccccc2)CC1,test_scaffolds
COc1ccc2[nH]cc(S(=O)(=O)c3ccc(C)cc3)c2c1,test_scaffolds
CC(=O)Oc1cc2oc3c(c2cc1OC(C)=O)C(=O)CC(C)(C)C3,test_scaffolds
CCCOC(=O)c1sc2nc(C)c(C(C)=O)cc2c1N,test_scaffolds
O=C(NC1CCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1,test_scaffolds
CC(=O)NC(c1ccc(Cl)cc1)C1CCCCC1=O,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccccc2F)cc1,test_scaffolds
CCC(=O)c1cc2c(ccc3ccccc32)oc1=O,test_scaffolds
O=c1c(=Cc2ccc(F)cc2)sc2n1CCCN=2,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nccc(C)n2)c1C,test_scaffolds
CC(=O)Nc1ccc(C(=O)Oc2ccccc2C(C)=O)cc1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)cc(C)n2)c1C,test_scaffolds
CC(C)CNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccccc2F)CC1,test_scaffolds
COc1ccc(OCC(=O)N2CC(C)CC(C)C2)cc1,test_scaffolds
COCCc1nnc(NC(=O)c2ccc(OC)cc2)s1,test_scaffolds
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCC#N,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccccc2F)C1,test_scaffolds
COc1cc(C(=O)NC(C)Cc2cccs2)cc(OC)c1OC,test_scaffolds
COc1cc(C(=O)Nc2ccc(O)cc2)c2ccccc2n1,test_scaffolds
CC1CC(C)CN(C(=O)COc2ccccc2F)C1,test_scaffolds
COc1cccc2sc(NC(=O)c3ccco3)nc12,test_scaffolds
COc1ccc(CC(=O)OCC(=O)NC2CC2)cc1,test_scaffolds
Cc1cc(=O)cc(C)n1-c1ccc(Br)cc1,test_scaffolds
CSc1ncccc1C(=O)OCC(=O)N1CCOCC1,test_scaffolds
O=C(COC(=O)CC1CCCC1)Nc1ccc2c(c1)OCO2,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)COC(=O)Cc1ccsc1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2c(C)cccc2C)s1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CC1,test_scaffolds
COc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)c2ccco2)s1,test_scaffolds
COc1ccc(NC(=O)COC(=O)C2CC2C)cc1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)COC(=O)Cc1ccsc1,test_scaffolds
CC(C)c1ccccc1NC(=O)COC(=O)Cc1ccsc1,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1ccccc1Cl,test_scaffolds
CC1CC1C(=O)OCC(=O)Nc1cccc(Br)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)COC(=O)C2CC2C)c1,test_scaffolds
Cc1cccc(C(=O)OCC(=O)NCc2ccco2)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)COC(=O)c2cccs2)c1,test_scaffolds
COCCNC(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
Cc1ccc(C)c(C(=O)OCC(=O)NCc2ccco2)c1,test_scaffolds
COc1cccc(NC(=O)COC(=O)Cc2ccsc2)c1,test_scaffolds
CC1CC1C(=O)OCC(=O)Nc1cccc(Cl)c1,test_scaffolds
O=C(COC(=O)c1ccc(F)cc1Cl)NCc1ccco1,test_scaffolds
CC1CC1C(=O)OCC(=O)Nc1ccc(F)cc1,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1c(F)cccc1F,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1ccccc1,test_scaffolds
CC1CC1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N,test_scaffolds
N#Cc1cccc(NC(=O)COC(=O)Cc2ccsc2)c1,test_scaffolds
Cc1ccccc1NC(=O)COC(=O)Cc1ccsc1,test_scaffolds
CC1Cc2ccccc2N1C(=O)COC(=O)c1cccs1,test_scaffolds
Cc1cnc(C(=O)OCC(=O)N2CCc3ccccc3C2)cn1,test_scaffolds
CC1CC1C(=O)OCC(=O)Nc1ccccc1C#N,test_scaffolds
CCOc1ccccc1NC(=O)COC(=O)C1CC1C,test_scaffolds
CC1CC1C(=O)OCC(=O)Nc1ccc(F)cc1F,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1c(F)cccc1F,test_scaffolds
O=C(COc1ccccc1)c1nnc(-c2ccccc2)o1,test_scaffolds
O=C(COc1ccccc1)c1nnc(-c2ccc(Cl)cc2)o1,test_scaffolds
CC1CC1C(=O)OCC(=O)NCc1ccc(Cl)cc1Cl,test_scaffolds
CCOc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
CCC(C)(C)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc(F)cc2)n[nH]1,test_scaffolds
CC(C)=CC(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
Cn1nc(C(=O)Nc2ccc(Cl)cc2)c2ccccc2c1=O,test_scaffolds
CC1CC(C)CN(C(=O)COc2ccc(C#N)cc2)C1,test_scaffolds
CC1CCCN(C(=O)COc2ccc(C#N)cc2)C1,test_scaffolds
NS(=O)(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1,test_scaffolds
CCOC(=O)c1cc(-c2cccnc2)nn1-c1ccccc1,test_scaffolds
COCC(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
Cn1nnnc1SCC(=O)NC(c1ccccc1)c1ccccc1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)n[nH]1,test_scaffolds
O=c1[nH]nc(SCn2nnc3ccccc3c2=O)c(=O)[nH]1,test_scaffolds
O=C1COc2ccc(C(=O)COC(=O)CCc3ccccc3)cc2N1,test_scaffolds
O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NC1CC1,test_scaffolds
O=C(COC(=O)Cc1ccc(Br)cc1)NC1CC1,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O,test_scaffolds
O=C(COC(=O)C1CCC(=O)N1)Nc1ccc(Br)cc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1,test_scaffolds
O=C(Nc1nncs1)c1cc(=O)c2ccccc2o1,test_scaffolds
O=C(COC(=O)c1ccccc1)NCc1ccco1,test_scaffolds
O=C(COC(=O)c1cc(F)c(F)cc1Cl)NCc1ccco1,test_scaffolds
Cc1cc(C)c(NC(=O)COC(=O)c2cccs2)c(C)c1,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)COC(=O)C1CC1C,test_scaffolds
Cc1n[nH]c(SCC(=O)N(C)c2ccccc2)nc1=O,test_scaffolds
Cn1ccnc1SCC(=O)Nc1ccc(Oc2ccccc2)cc1,test_scaffolds
CC1CCCC(C)N1C(=O)COC(=O)c1cccs1,test_scaffolds
Cc1cc(C)cc(NC(=O)COC(=O)c2cccs2)c1,test_scaffolds
O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)NC1CC1,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)N1C(C)CCCC1C,test_scaffolds
O=C(COC(=O)c1ccccc1Br)NCc1ccco1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)N2C(C)CCCC2C)s1,test_scaffolds
COc1ccccc1NC(=O)COC(=O)C1(C)CC1(Cl)Cl,test_scaffolds
CC1(C(=O)OCC(=O)Nc2ccccc2Cl)CC1(Cl)Cl,test_scaffolds
CC1CCN(C(=O)COC(=O)c2cccs2)CC1,test_scaffolds
O=C(COC(=O)c1ccccc1O)NCc1ccco1,test_scaffolds
O=C(COC(=O)c1ccncc1)Nc1nc(-c2ccccc2)cs1,test_scaffolds
COc1ccc(OC)c(NC(=O)COC(=O)c2sccc2C)c1,test_scaffolds
CC1(C(=O)OCC(=O)Nc2ccccc2)CC1(Cl)Cl,test_scaffolds
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C1CC1,test_scaffolds
COc1ccc(NC(=O)COC(=O)C2CC2)cc1Cl,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)N1CCc2ccccc21,test_scaffolds
COc1cccc(NC(=O)COC(=O)c2sccc2C)c1,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1ccccc1,test_scaffolds
O=C(CSc1nnnn1-c1ccccc1)NCC1CCCCC1,test_scaffolds
O=C(c1ccco1)N1CCN(C(=O)c2cc3c(s2)CCCC3)CC1,test_scaffolds
N#Cc1ccc(NC(=O)COC(=O)c2cccs2)cc1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COC(=O)c2cccs2)C1,test_scaffolds
CC1CC1C(=O)OCC(=O)Nc1ccc(F)cc1Cl,test_scaffolds
COc1ccc(NC(=O)COC(=O)C2CC2C)cc1Cl,test_scaffolds
CC1CC1C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)COC(=O)c2cccs2)c1,test_scaffolds
CCOC(=O)C1=C(N)N(c2ccc(Cl)c(Cl)c2)C(=O)C1,test_scaffolds
CCOC(=O)C1=C(N)N(c2ccc(OC)cc2)C(=O)C1,test_scaffolds
COc1ccc(-c2csc(NC(=O)C(C)(C)C)n2)cc1OC,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccc(OC)cc2)CC1,test_scaffolds
O=S(=O)(NCCc1ccccn1)c1cccs1,test_scaffolds
Cc1cc(C)c(NC(=O)COC(=O)Cc2ccsc2)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)COC(=O)C2CC2C)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(O)c(NC(=O)NC2CCCCC2)c1,test_scaffolds
Cn1c(N)c(C(=O)COC(=O)c2ccco2)c(=O)n(C)c1=O,test_scaffolds
CSc1ccccc1NC(=O)COC(=O)c1cccs1,test_scaffolds
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccs1,test_scaffolds
CC1CCCC(C)N1C(=O)CSc1ncccn1,test_scaffolds
CCN(C(=O)COC(=O)c1cccs1)c1ccccc1,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1ccc(F)c(Cl)c1,test_scaffolds
CSc1ccccc1NC(=O)COC(=O)Cc1ccsc1,test_scaffolds
O=C(OCC(=O)N1CCc2ccccc21)c1ccc2c(c1)OCCO2,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1ccc(-n2cnnn2)cc1,test_scaffolds
O=C(OCC(=O)N1CCCCC1)c1cccs1,test_scaffolds
CC1CC1C(=O)OCC(=O)Nc1ccccc1F,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1ccccc1F,test_scaffolds
CN(C)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)COC(=O)c2cccs2)cc1,test_scaffolds
CC1CC1C(=O)OCC(=O)Nc1ccc(Br)cc1F,test_scaffolds
O=C(COC(=O)C1CCC(=O)N1)Nc1cc(Cl)ccc1Cl,test_scaffolds
CSc1ncccc1C(=O)OCc1ccccc1,test_scaffolds
COC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)COC(=O)C2CCC(=O)N2)c(C)c1,test_scaffolds
COc1ccccc1NC(=O)COC(=O)C1CCC(=O)N1,test_scaffolds
O=C(OC(C(=O)c1ccccc1)c1ccccc1)c1cccnc1,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1ccc(OC(F)F)cc1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2cc(F)ccc2F)s1,test_scaffolds
O=C(Nn1cnnc1)c1cc(-c2ccccn2)nc2ccccc12,test_scaffolds
N#Cc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1,test_scaffolds
CC1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)C1,test_scaffolds
c1ccc2c(SCc3cn4cccnc4n3)ncnc2c1,test_scaffolds
Cc1ccc(NC(=O)Cc2cn3ccsc3n2)nc1,test_scaffolds
O=C(NCc1ccc(CNC(=O)c2cccnc2)cc1)c1cccnc1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccccc2O)C1,test_scaffolds
COc1cccc(NC(=O)CSc2nnc(C)c(=O)n2N)c1,test_scaffolds
CC1CN(C(=O)COC(=O)c2cc(=O)c3ccccc3o2)CC(C)O1,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1ccc(Br)cc1,test_scaffolds
Cc1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1,test_scaffolds
CCOC(=O)c1cc(NC(=O)NCC2CCCO2)c(C)nc1C,test_scaffolds
COc1ccc(NC(=O)COC(=O)c2cccs2)cc1OC,test_scaffolds
O=C(CSc1ncn[nH]1)c1ccc(-c2ccccc2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(C)s2)cc1,test_scaffolds
CCC(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
O=C(OC1CCOC1=O)c1cc(=O)c2ccccc2o1,test_scaffolds
COc1cc(OC)cc(C(=O)OCC(=O)Nc2ncccn2)c1,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1cc(F)ccc1F,test_scaffolds
Cn1cnnc1SCC(=O)NCCc1ccccc1,test_scaffolds
Cc1cc(C(=O)OCC(=O)NCc2ccco2)c(C)o1,test_scaffolds
Cc1ccccc1C(=O)OCC(=O)NCc1ccco1,test_scaffolds
O=C(CSc1ncnc2ccccc12)N1CCc2ccccc21,test_scaffolds
CC(OC(=O)C1CC1)C(=O)Nc1cccc(Cl)c1,test_scaffolds
COc1ccc(CNC(=O)COC(=O)C2(C)CC2(Cl)Cl)cc1,test_scaffolds
O=C(COC(=O)C1CCC(=O)N1)Nc1ccc(Cl)cc1Cl,test_scaffolds
NC(=O)c1ccc(NC(=O)COC(=O)c2cccs2)cc1,test_scaffolds
O=C(CSc1ncccn1)N1CCC(Cc2ccccc2)CC1,test_scaffolds
Cc1ccnc2nc(C(=O)OCCOc3ccccc3)nn12,test_scaffolds
O=C(CCC(=O)c1cccs1)NC1CCCCCC1,test_scaffolds
Nc1cc(Cl)ccc1C(=O)OCC(=O)NCc1ccco1,test_scaffolds
O=C(COC(=O)c1cccs1)NCc1cccs1,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)N1c2ccccc2CC1C,test_scaffolds
COc1ccccc1NC(=O)COC(=O)C1CCCC1,test_scaffolds
O=C(OCc1nc2ccccc2s1)c1cnccn1,test_scaffolds
O=C(COC(=O)Cc1ccc(Cl)cc1Cl)NC1CC1,test_scaffolds
O=C(COC(=O)c1cc(Cl)ccc1O)NCc1ccco1,test_scaffolds
O=C(COC(=O)c1ccc2ccccc2n1)NCc1ccco1,test_scaffolds
CC(NC(=O)COC(=O)C1(C)CC1(Cl)Cl)c1ccccc1,test_scaffolds
Cc1cc(C)c(C(N)=O)c(SCC(=O)Nc2nccs2)n1,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nc1=O,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ccc(F)c(F)c2)nc1=O,test_scaffolds
COC(=O)c1cc2c(=O)[nH]c(C(F)(F)F)nc2o1,test_scaffolds
CC(C)OC(=O)c1cc2c(=O)[nH]c(C(F)(F)F)nc2o1,test_scaffolds
CCOC(=O)c1cc(-c2ccco2)nn1-c1ccc(C)cc1,test_scaffolds
Cc1csc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)n1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)N1CCc2ccccc2C1,test_scaffolds
CC1Cc2ccccc2N1S(=O)(=O)c1ccccc1F,test_scaffolds
Cc1cc(C(=O)OCC(=O)c2ccc(F)cc2)c(C)o1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)COC(=O)C1CC1C,test_scaffolds
CC1CC1C(=O)OCC(=O)Nc1ccccc1C(F)(F)F,test_scaffolds
CC(=O)c1ccc(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1,test_scaffolds
CCOc1ncccc1C(=O)OCc1ccccc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccc(F)c(Cl)c2)CC1,test_scaffolds
CC(=O)c1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1,test_scaffolds
CC1CC(C)CN(C(=O)COC(=O)CCC(=O)c2cccs2)C1,test_scaffolds
CCCC(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(=O)N(C)Cc2ccccc2)cc1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)s1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)N(C)c2ccccc2)s1,test_scaffolds
CCN(C(=O)COC(=O)c1cnccn1)c1cccc2ccccc12,test_scaffolds
Cc1cccc(Nc2nnc(SC3CCOC3=O)s2)c1C,test_scaffolds
COc1ccc(CCNC(=O)c2coc3ccccc3c2=O)cc1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccc(C)c(C)c2)C1,test_scaffolds
CC1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccc(Cl)cc2C)C1,test_scaffolds
O=C(c1cc2c(s1)CCC2)N(CCO)Cc1ccccc1,test_scaffolds
CC(C)(C)C(=O)CSc1cccc2cccnc12,test_scaffolds
N#Cc1ccc(OCC(=O)Nc2nncs2)cc1,test_scaffolds
CC(NC(=O)c1ccccc1Cl)C(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1,test_scaffolds
CNC(=O)COC(=O)c1cc(C)nc2ccccc12,test_scaffolds
CCOc1ccc(NC(=O)COC(=O)c2sccc2C)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)COC(=O)c2sccc2C)cc1,test_scaffolds
COc1ccccc1NC(=O)COC(=O)c1sccc1C,test_scaffolds
O=C(COC(=O)C1CC1)Nc1c(Cl)cccc1Cl,test_scaffolds
O=C(Cc1cn2ccsc2n1)Nc1ccccn1,test_scaffolds
COC(=O)c1ccccc1NC(=O)COC(=O)c1cccs1,test_scaffolds
NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CC(C)N(C(=O)COC(=O)c1cccs1)c1ccccc1,test_scaffolds
N#Cc1ccccc1NC(=O)COC(=O)c1cccs1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)COC(=O)c2sccc2C)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(C)s2)cc1,test_scaffolds
O=C(COC(=O)c1cccnc1)NC(c1ccccc1)c1ccccc1,test_scaffolds
O=C(CSc1ncnc2ccccc12)NC1CCCCC1,test_scaffolds
CSc1ncccc1C(=O)OCc1ccc(C#N)cc1,test_scaffolds
CCC1CCCCN1C(=O)CSc1nccc(C)n1,test_scaffolds
COC(=O)c1ccc(NC(=O)COC(=O)C2CC2)cc1,test_scaffolds
Cc1cc(C(=O)OCC(=O)N2CC3(C)CC2CC(C)(C)C3)c(C)o1,test_scaffolds
CC(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1,test_scaffolds
O=C(NCc1nc2ccccc2[nH]1)c1cc2ccccc2oc1=O,test_scaffolds
CC(C)NC(=O)c1cc(-c2ccco2)nn1-c1ccc(Cl)cc1,test_scaffolds
CC1CC1C(=O)OCC(=O)Nc1ccccc1Br,test_scaffolds
CC1CC(C)CN(C(=O)COc2ncnc3ccccc23)C1,test_scaffolds
CC1CCN(C(=O)COc2ncnc3ccccc23)CC1,test_scaffolds
CC1CCCN(C(=O)COc2ncnc3ccccc23)C1,test_scaffolds
O=C(COc1ncnc2ccccc12)NCCC1=CCCCC1,test_scaffolds
COc1ccc(-c2csc(CC#N)n2)cc1OC,test_scaffolds
CCOC(=O)C1=C(N)N(c2ccccc2Br)C(=O)C1,test_scaffolds
Nc1ccc(S(=O)(=O)N2CCCC2)cc1Cl,test_scaffolds
Cn1nc(C(=O)Nc2ccc(C#N)cc2)c2ccccc2c1=O,test_scaffolds
Cc1ccc(C(=O)COC(=O)c2cc(C)oc2C)cc1,test_scaffolds
O=C(Nc1nc2c(F)cc(F)cc2s1)c1ccco1,test_scaffolds
COc1ccccc1NC(=O)COC(=O)Cc1ccsc1,test_scaffolds
CC(C)(C)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Nc1c(NC2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1,test_scaffolds
CC(=O)Nc1sc(C)c(C)c1C(=O)OC1CCOC1=O,test_scaffolds
CCC1CCCCN1C(=O)COc1ncnc2ccccc12,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1ccc(F)c(F)c1F,test_scaffolds
O=C(COC(=O)c1cccc2ccccc12)NCc1ccco1,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)N(C)c1ccccc1,test_scaffolds
CCOc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,test_scaffolds
CC(C)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,test_scaffolds
O=C(COc1ncnc2ccccc12)Nc1ncc(Cl)cc1Cl,test_scaffolds
Cc1cc(C(=O)OCC(=O)c2cccc(Cl)c2)c(C)o1,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1,test_scaffolds
CC1(C(=O)OCC(=O)NCc2ccccc2)CC1(Cl)Cl,test_scaffolds
Cc1cccc(NC(=O)CSc2n[nH]c(N)n2)c1,test_scaffolds
Nc1cc(C(=O)OCC(=O)NCc2ccco2)ccc1Cl,test_scaffolds
O=C(CSc1nc2ccccc2o1)NC1CCCc2ccccc21,test_scaffolds
CC(C)N(C(=O)COC(=O)c1ccc2ccccc2n1)C(C)C,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C#N)cc2)c1C,test_scaffolds
COC(=O)c1ccc(CNC(=O)CSc2nnnn2C)cc1,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1ccccc1C(F)(F)F,test_scaffolds
N#Cc1ccccc1NC(=O)COC(=O)Cc1ccsc1,test_scaffolds
Cn1nnnc1SCC(=O)NCc1ccc(Cl)cc1,test_scaffolds
O=C(COC(=O)c1cc(Cl)cc(Cl)c1)NCc1ccco1,test_scaffolds
CC(C)(C)c1ccc(S(=O)(=O)N2CCCC2C(N)=O)cc1,test_scaffolds
N#Cc1c(C(F)(F)F)nc(=O)n2c1sc1ccccc12,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ncnc2ccccc12,test_scaffolds
CC(=O)c1ccc(NC(=O)C(C)OC(=O)C2CC2)cc1,test_scaffolds
COc1ccccc1OC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,test_scaffolds
Cc1nc(SCC(=O)c2ccc[nH]2)nc(C)c1C,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccc(F)cc2Cl)CC1,test_scaffolds
CC1(C(=O)OCC(=O)Nc2ccccc2C#N)CC1(Cl)Cl,test_scaffolds
CC1CCc2c(C(=O)OCC(=O)NCc3cccs3)csc2C1,test_scaffolds
CC(OC(=O)C1CC1)C(=O)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
CCc1nnc(NC(=O)COc2ccccc2C#N)s1,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1ccccc1F,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C)s2)c1C,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1ccccc1OC(F)F,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(Cl)cc2)no1,test_scaffolds
Cn1cnnc1SCC(=O)c1nnc(-c2ccc(Cl)cc2)o1,test_scaffolds
COc1cccc(OC)c1OC(=O)c1c(F)cccc1F,test_scaffolds
CCN(CC(=O)NC(C)(C)C)C(=O)CSc1nc2ccccc2o1,test_scaffolds
COC(=O)CNC(=O)COC(=O)c1ccc2ccccc2n1,test_scaffolds
Fc1ccccc1CNc1ncnc2c1oc1ccccc12,test_scaffolds
COc1ccc(CNc2ncnc3c2oc2ccccc23)cc1OC,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccccc2)c1C,test_scaffolds
Cc1ccc(F)cc1NCC(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
N#Cc1c(NC2=NS(=O)(=O)c3ccccc32)sc2c1CCCC2,test_scaffolds
Cc1cccc(C(=O)OCC(=O)NCc2ccco2)c1O,test_scaffolds
Cc1ccsc1C(=O)Nc1sc2c(c1C#N)CCC2,test_scaffolds
CC(OC(=O)C1CCC(=O)N1)C(=O)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
N#Cc1ccc(OCC(=O)Nc2cccc3c(=O)[nH][nH]c(=O)c23)cc1,test_scaffolds
Cc1nn(Cc2ccccc2)c2sc(C(=O)N3CCCC3)cc12,test_scaffolds
N#CCCN(C(=O)C1CCCCC1)c1ccccc1F,test_scaffolds
N#Cc1ccc(C(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
Cc1cc(C)n2c(SCC(=O)NCCC3=CCCCC3)nnc2n1,test_scaffolds
CCc1nnc(NC(=O)CCCSc2ccccc2)s1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccccc2C#N)CC1,test_scaffolds
CC(C)(C)C(=O)CSc1nnc(Cc2ccccc2F)n1N,test_scaffolds
CC1CCN(C(=O)COC(=O)CCC(=O)c2cccs2)CC1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccccc2OC(F)F)n[nH]1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccc(Cl)c(C)c2)C1,test_scaffolds
CC1(C(=O)OCc2ccc(C#N)cc2)CC1(Cl)Cl,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccccc2C(N)=O)c1,test_scaffolds
Cc1cc(NC(=O)CSc2ncnc3sccc23)no1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)C2CC2)c(Br)c1,test_scaffolds
O=C(COC(=O)C1CC1)Nc1ccc(OC(F)F)cc1,test_scaffolds
NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
O=C(COC(=O)C1CC1)Nc1ccccc1Br,test_scaffolds
O=C(COc1ncnc2ccccc12)Nc1ccc2c(c1)OCO2,test_scaffolds
CC1CN(C(=O)CSc2nc3ccccc3s2)CC(C)O1,test_scaffolds
O=C(COC(=O)CNC(=O)c1ccccc1Cl)NC1CCCC1,test_scaffolds
CC1CC1C(=O)OCC(=O)Nc1ccccc1OC(F)F,test_scaffolds
CCOc1ccccc1OCCC(=O)Nc1cccc(C#N)c1,test_scaffolds
Cc1cc(C)cc(C(=O)OCC(=O)NCc2ccco2)c1,test_scaffolds
Cn1cnnc1SCC(=O)NCCc1ccc(Cl)cc1Cl,test_scaffolds
Cn1nc(C(=O)Nc2ccccc2OC(F)F)c2ccccc2c1=O,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1F)Nc1cccc(Cl)c1,test_scaffolds
Cc1sc2ncnc(OCC(=O)N3CC(C)CC(C)C3)c2c1C,test_scaffolds
CC1(C)CC2CC(C)(CN2c2nc3ccccc3[nH]c2=O)C1,test_scaffolds
Cn1nc(C(=O)Nc2ccccc2Cl)c2ccccc2c1=O,test_scaffolds
Cc1noc(C)c1COC(=O)c1cc(=O)c2ccccc2o1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccccc2O)no1,test_scaffolds
Cc1cc(C)n2nc(C(=O)OCCOc3ccc(F)cc3)nc2n1,test_scaffolds
Cc1ccc(-c2nn(-c3ccccc3)cc2C(N)=O)o1,test_scaffolds
O=C(COC(=O)C1CCC(=O)N1)Nc1ccccc1Br,test_scaffolds
NC(=O)COC(=O)C1(c2ccccc2F)CCCC1,test_scaffolds
CCC1CCCCN1C(=O)COC(=O)c1cccs1,test_scaffolds
CC(=O)NCC(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
COc1ccc(Cn2cnc3c(cnn3C)c2=O)cc1F,test_scaffolds
O=C(CNc1ccc(Cl)cc1)NCC1CCCO1,test_scaffolds
O=C(c1ccc2ncsc2c1)N1CCN(c2ccccc2F)CC1,test_scaffolds
CCC1CCCCN1C(=O)CSc1nc(C)cc(C)n1,test_scaffolds
COC(=O)c1ccccc1S(=O)(=O)N1c2ccccc2CC1C,test_scaffolds
O=C(COC(=O)C1CCCCC1)Nc1ncccn1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCOc2cc(C)ccc2C)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)CSc2nnc(C)c(=O)n2N)c(C)c1,test_scaffolds
O=C(CS(=O)(=O)c1ccc(Cl)cc1)N1CCc2ccccc21,test_scaffolds
CCc1nc2ccccc2c(C(=O)OCC(N)=O)c1C,test_scaffolds
O=C1OCCC1Sc1nnc(Nc2ccccc2F)s1,test_scaffolds
CCCNC(=O)COC(=O)c1cc(C)nc2ccccc12,test_scaffolds
COC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(C)s1,test_scaffolds
Cc1cc(C(=O)OCC(=O)NC(C)(C)C)c2ccccc2n1,test_scaffolds
CSc1ncccc1C(=O)OCc1ccccc1F,test_scaffolds
CC(NC(=O)CNC(=O)c1ccco1)c1ccccc1,test_scaffolds
Cc1cc(C(=O)OCC(=O)NCC(C)C)c2ccccc2n1,test_scaffolds
CCc1nc2ccccc2c(C(=O)OCC(=O)NC)c1C,test_scaffolds
O=C(COC(=O)c1ccc(O)cc1)NCc1ccco1,test_scaffolds
N#Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,test_scaffolds
O=C(COC(=O)c1ccc(F)cc1F)Nc1ncccn1,test_scaffolds
O=C(CSc1ncn[nH]1)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(CSc1ncnc2ccccc12)Nc1nccs1,test_scaffolds
CCSc1nnc(NC(=O)c2cc(=O)[nH]c3ccccc23)s1,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)N(CCC#N)c1ccccc1,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1nnc(SCC(=O)N(C)c2ccccc2)n(N)c1=O,test_scaffolds
O=C(COC(=O)Cn1cncn1)Nc1ccc2c(c1)OCO2,test_scaffolds
O=C(NCCNc1cccc2ccccc12)c1ccco1,test_scaffolds
N#Cc1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1,test_scaffolds
Cc1cc(C)n2cc(CSc3nnc(-c4ccccc4)o3)nc2n1,test_scaffolds
O=C(COC(=O)Cn1nnc(-c2ccccc2)n1)NC1CCCCC1,test_scaffolds
CN(C(=O)COC(=O)Cn1cnc2ccccc21)C1CCCCC1,test_scaffolds
O=C(Cc1ccccc1)NC(CO)c1ccccc1,test_scaffolds
CC(C)NC(=O)COC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
Cc1nnc(SCC(=O)N(CCC#N)c2ccccc2)n(N)c1=O,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)COC(=O)C2CC2)cc1,test_scaffolds
CCn1cc(C(=O)Nc2ccc3c(c2)CCC3)c(=O)c2ccc(C)nc21,test_scaffolds
O=C(CSc1ncn[nH]1)c1ccccc1Br,test_scaffolds
O=C(NCCO)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(CNC(=O)c1ccc2c(c1)OCO2)NC1CC1,test_scaffolds
Cc1cc(C(=O)OCC(=O)NC(C)C)c2ccccc2n1,test_scaffolds
N#Cc1ccc(C(=O)OCC(=O)Nc2ncccn2)cc1,test_scaffolds
CCc1nc2ccccc2c(C(=O)OCC(=O)NC(C)C)c1C,test_scaffolds
CC(=O)c1cccc(NC(=O)CSc2nnc(C)c(=O)n2N)c1,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)n(N)c1=O,test_scaffolds
COc1ccc(NC(=O)COC(=O)c2ccc(C)s2)cc1,test_scaffolds
CCCc1nc2ccccc2c(C(=O)OCC(N)=O)c1CC,test_scaffolds
Cc1ccc(NC(=O)COC(=O)c2ccc(C)s2)cc1,test_scaffolds
CC1CCCC(C)N1C(=O)COC(=O)CCC(=O)c1cccs1,test_scaffolds
CCCCNC(=O)COC(=O)c1cc(C)nc2ccccc12,test_scaffolds
COc1ccccc1CNC(=O)COC(=O)C1CC1,test_scaffolds
O=C(COC(=O)C1CC1)Nc1ccc(F)cc1Cl,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
CC1CCCN(C(=O)COc2ccccc2F)C1,test_scaffolds
CC(=O)c1ccccc1NC(=O)CSc1ncnc2sccc12,test_scaffolds
CCCN(CC1CC1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O,test_scaffolds
COc1ccc(NC(=O)COC(=O)C2CC2)cc1OC,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1ccccc1Cl,test_scaffolds
COc1ccc(Cl)cc1NC(=O)COC(=O)C1CC1,test_scaffolds
O=C(COC(=O)C1CC1)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1cc(NC(=O)COC(=O)C2CC2)ccc1Br,test_scaffolds
O=C(COC(=O)c1cccc(Cl)c1)NCc1ccco1,test_scaffolds
O=C(COC(=O)c1c(F)cccc1Cl)NCc1ccco1,test_scaffolds
O=C(COC(=O)C1CC1)Nc1ccc(Cl)cc1F,test_scaffolds
Cn1nc(C(=O)Nc2ccccc2F)c2ccccc2c1=O,test_scaffolds
COc1ccc(OC)c(C(=O)COC(=O)c2cc(C)oc2C)c1,test_scaffolds
Cn1cccc1C(=O)OCC(=O)N(Cc1ccccc1)C(C)(C)C,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
O=C(COC(=O)c1cnccn1)Nc1cccc2ccccc12,test_scaffolds
O=C(COC(=O)C1CCC1)NC(c1ccccc1)c1ccccc1,test_scaffolds
O=C(COC(=O)c1cccs1)NC1CCCCCC1,test_scaffolds
COc1ccc(NC(=O)COC(=O)c2cccs2)cc1Cl,test_scaffolds
CC(=O)c1ccc(NC(=O)COC(=O)c2cccs2)cc1,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1ccc(F)cc1Cl,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1ccc(F)c(F)c1F,test_scaffolds
CN(C(=O)COC(=O)c1cccs1)c1ccccc1,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1ccc(Cl)cc1,test_scaffolds
O=C(COC(=O)c1cccc(F)c1)NCc1ccco1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)c2sccc2C)cc1F,test_scaffolds
CN(C)c1cccc(C(=O)OCC(=O)NCc2ccco2)c1,test_scaffolds
O=C(COC(=O)C1CC1)Nc1cccc(Br)c1,test_scaffolds
O=C(COC(=O)C1CC1)Nc1cc(Cl)ccc1Cl,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1ccc(Cl)cc1F,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1ccc(F)cc1F,test_scaffolds
COc1ccc(Cl)cc1NC(=O)COC(=O)c1cccs1,test_scaffolds
Cc1noc(C)c1COC(=O)CCC(=O)c1ccc(F)cc1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)NCc2ccco2)c(C)c1,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1ccc(F)cc1Cl,test_scaffolds
NC(=O)C1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1,test_scaffolds
CCCNC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CC(C)CNC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
O=C(COC(=O)C1CCC1)NCc1ccccc1Cl,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1ccc(C#N)cc1,test_scaffolds
COc1ccc(NC(=O)CCOc2ccccc2F)cc1OC,test_scaffolds
CC(C)NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CC(C)(C)NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)N1CC(C)CC(C)C1,test_scaffolds
COc1cccc(NC(=O)COC(=O)c2cccs2)c1,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1ccc(F)cc1F,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1ccc(F)cc1,test_scaffolds
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)Cc1ccsc1,test_scaffolds
Cc1ccc(CNC(=O)COC(=O)C2CCC2)cc1,test_scaffolds
O=C(OCC(=O)N1CCc2ccccc21)c1cccs1,test_scaffolds
CC1CC(C)CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C1,test_scaffolds
O=C(COC(=O)c1cc(Cl)ccc1Cl)NCc1ccco1,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1ccc(Cl)cc1F,test_scaffolds
CNC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COc1ccc(NC(=O)COC(=O)c2sccc2C)cc1OC,test_scaffolds
COc1ccc(OCC(=O)N2CCCCC2C)cc1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,test_scaffolds
CSc1ccc(Cl)c(C(=O)OCC(=O)NCc2ccco2)c1,test_scaffolds
Cc1ccnc2nc(C(=O)OCCOc3ccccc3Cl)nn12,test_scaffolds
O=C1CN(C(=O)CCC(=O)c2cccs2)c2ccccc2N1,test_scaffolds
O=C(COC(=O)c1ccc2ccccc2n1)NCC(F)(F)F,test_scaffolds
CC(=O)Nc1ccc(OCCOc2ccc(C)cc2)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1ccc(N2CCCC2=O)cc1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)NCc1ccccc1F,test_scaffolds
c1ccc(-c2nnc(SCC3CCCCO3)o2)cc1,test_scaffolds
CCC1CCCCN1C(=O)COc1ccccc1NC(C)=O,test_scaffolds
CC1CCCN(C(=O)CSc2ncccn2)C1,test_scaffolds
Cc1cc(C(=O)NCCCOC(C)C)c2ccccc2n1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)CNC(=O)c2ccc(C)s2)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)CCC(=O)c2ccc(Cl)cc2)c1C,test_scaffolds
N#CCn1c(CSc2n[nH]c(N)n2)nc2ccccc2c1=O,test_scaffolds
O=C(c1cnn(C(=O)C2CC2)c1)c1cc(Cl)ccc1O,test_scaffolds
CC1c2cccn2CCN1S(=O)(=O)c1cccc(Cl)c1,test_scaffolds
COC(=O)c1ccccc1S(=O)(=O)N1CCn2cccc2C1C,test_scaffolds
Cc1ccc(CNC(=O)COc2ccc3ccc(=O)oc3c2)cc1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(F)cc2Cl)s1,test_scaffolds
CCNc1nc(-c2ccc(OC)cc2OC)cs1,test_scaffolds
CCc1onc(C)c1C(=O)Nc1ccc(Br)cc1F,test_scaffolds
COCC(C)Nc1nc(-c2ccc(OC)cc2OC)cs1,test_scaffolds
CSc1cccc(NC(=O)c2c(C)noc2C)c1,test_scaffolds
CC(C)(C)OC(=O)CSc1nc2ccccc2o1,test_scaffolds
CC(C)CNC(=O)COC(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)NC1CCCc2ccccc21,test_scaffolds
Cc1nnc(NC(=O)c2cc(F)c(F)cc2Cl)s1,test_scaffolds
N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)o1,test_scaffolds
Cc1ccc(NC(=O)c2c(C)noc2C)c(Br)c1,test_scaffolds
O=C(c1ccc2ccccc2n1)N(Cc1ccco1)Cc1cccs1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)s1,test_scaffolds
Cc1cccc(C)c1OC(=O)c1nc2nccc(C)n2n1,test_scaffolds
CCc1cccc(NC(=O)CNS(=O)(=O)c2ccccc2)c1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1)Nc1cccc(Cl)c1,test_scaffolds
N#CCOC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,test_scaffolds
COc1ccc(C(C)=O)cc1Cn1cnc2c(cnn2C)c1=O,test_scaffolds
COC(=O)c1ccc(Cn2cnc3c(cnn3C)c2=O)cc1,test_scaffolds
CC1Cc2ccccc2N1S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
O=C(Nc1nccs1)c1nn(-c2ccccc2)c(=O)c2ccccc12,test_scaffolds
O=C(Nc1nc2c(F)c(F)c(F)cc2s1)c1ccco1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCC2)cc1,test_scaffolds
CC1CCCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C1,test_scaffolds
Cc1nnc(NC(=O)c2c(F)cccc2Cl)s1,test_scaffolds
CN(C)C(=O)COC(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1nnc(NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)s1,test_scaffolds
Cn1nc(C(=O)N2CCCCCC2)c2ccccc2c1=O,test_scaffolds
O=C(NCC(=O)N1CCCc2ccccc21)C1CCCCC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccc(F)cc2)CC1,test_scaffolds
CCc1cccc(NC(=O)CNS(=O)(=O)c2ccccc2F)c1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)CSc2ncc(C#N)c(N)n2)c1C,test_scaffolds
CC1CCc2nc3ccccc3c(C(=O)OCC#N)c2C1,test_scaffolds
Cn1nc(C(=O)OCc2ccc(Br)cc2)ccc1=O,test_scaffolds
CC(C)c1ccccc1OCC(=O)NCc1cccs1,test_scaffolds
CCOc1ccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)cc1,test_scaffolds
Cc1cnc(NC(=O)CCCSc2ccccc2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(NC(N)=O)cc2)s1,test_scaffolds
Cc1ccsc1C(=O)Nc1ccc(-n2cnnn2)cc1,test_scaffolds
CCC1CCCCN1C(=O)CSc1nnc2nc(C)cc(C)n12,test_scaffolds
COC(=O)c1ccc(COC(=O)c2ccncc2)o1,test_scaffolds
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCCCn3ccnc3)ccc21,test_scaffolds
O=C(Cn1cnnn1)N1CCCC1c1nc2ccccc2s1,test_scaffolds
CCCC(C(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccccc1,test_scaffolds
CC(NC(=O)Cn1cnc2ccccc2c1=O)c1ccc(F)cc1,test_scaffolds
CCc1cccc(CC)c1NC(=O)c1c(C)noc1CC,test_scaffolds
CSc1ncccc1C(=O)OCC(=O)c1c[nH]c2ccccc12,test_scaffolds
Cc1ccc(-c2csc(NC(=O)c3cnccn3)n2)o1,test_scaffolds
CC1(C(=O)OCC(=O)c2c[nH]c3ccccc23)CC1(Cl)Cl,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(F)c(F)c1F,test_scaffolds
CC(=O)c1ccccc1NC(=O)COC(=O)C1CC1,test_scaffolds
COc1ccccc1-n1nnnc1SCc1ccc(C#N)cc1,test_scaffolds
O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2O)CC1,test_scaffolds
CC(Sc1nnnn1C)C(=O)NC(C)c1ccc(F)cc1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n[nH]1,test_scaffolds
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccc(C)o1,test_scaffolds
CN(C(=O)Cn1c(=O)cnc2ccccc21)C1CCCCC1,test_scaffolds
Cc1ccnc2nc(C(=O)OCCOc3cccc(Cl)c3)nn12,test_scaffolds
CC(C)(C)NC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
O=C(CNc1cc(Cl)ccc1Cl)NCc1ccco1,test_scaffolds
O=C(COC(=O)C1CC1)Nc1ccc(Br)cc1F,test_scaffolds
FC(F)(F)c1ccc(Sc2nnc3ccccn23)nc1,test_scaffolds
Cc1cc(C(=O)OCC(=O)C(C)(C)C)c2ccccc2n1,test_scaffolds
CCC(C(=O)NCc1ccc(OC)c(OC)c1)c1ccccc1,test_scaffolds
NC(=O)C1CCCN(C(=O)CCC(=O)c2cccs2)C1,test_scaffolds
COC(=O)c1ccc(CN2CC(=O)Nc3ccccc32)o1,test_scaffolds
Cc1cccc(C)c1NC(=O)CNc1ncnc2sc(C)c(C)c12,test_scaffolds
O=C(CNc1ccc(Br)cc1F)NCc1ccco1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(S(C)(=O)=O)cc2)s1,test_scaffolds
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
CC(C#N)OC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1cc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)no1,test_scaffolds
N#Cc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1Cl,test_scaffolds
O=C(CCCc1cccs1)NCc1ccc2c(c1)OCO2,test_scaffolds
CCCCCc1nnc(NC(=O)c2ccc(NC(N)=O)cc2)s1,test_scaffolds
CC1Cc2ccccc2N1CC(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
Cc1sc2ncnc(N3CC(O)CC3C(N)=O)c2c1C,test_scaffolds
CC(=O)c1ccc(NC(=O)CCOc2cccc(C)c2)cc1,test_scaffolds
O=C1CN(C(=O)CSc2nnc3ccccn23)c2ccccc2N1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnnn2C)cc1,test_scaffolds
CC1CC1C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1,test_scaffolds
COc1cc(NC(=O)c2c(C)noc2C)cc(OC)c1OC,test_scaffolds
CCOc1ccccc1N1CC(C(=O)NC2CCCCCC2)CC1=O,test_scaffolds
Cc1ccc(C)c(NC(=O)COC(=O)Cc2ccsc2)c1,test_scaffolds
O=C1CN(C(=O)C2CC(=O)N(Cc3ccccc3)C2)c2ccccc2N1,test_scaffolds
COc1ccccc1Nc1nnc(SC2CCOC2=O)s1,test_scaffolds
CCc1cccc(C)c1NC(=O)COC(=O)Cc1ccsc1,test_scaffolds
COCC(C)NC(=O)CSc1cc(C)c2cccc(C)c2n1,test_scaffolds
O=C(COC(=O)C1CC1)Nc1cc(C(F)(F)F)ccc1Cl,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(C#N)cc3)nc21,test_scaffolds
CC(=O)Nc1ccccc1OC(C)C(=O)N1CCC(C)CC1,test_scaffolds
O=C(Cn1cnnn1)N(Cc1ccco1)Cc1cccs1,test_scaffolds
Fc1ccc(-c2csc3ncnc(NCc4ccncc4)c23)cc1,test_scaffolds
Cc1cccc(NC(=O)CNS(=O)(=O)c2cccc(F)c2)c1C,test_scaffolds
Cc1ccccc1NC(=O)COC(=O)C1(C)CC1(Cl)Cl,test_scaffolds
C=CCNc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,test_scaffolds
O=C(CSc1nnc2ccccn12)c1cc2ccccc2o1,test_scaffolds
CC1Cc2ccccc2N1C(=O)CS(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
COCCNc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccccc2Cl)no1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc3nc(C)sc3c2)s1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(F)cc1F,test_scaffolds
COC(=O)c1cccc(COC(=O)c2cccnc2SC)c1,test_scaffolds
CC(=O)Nc1nc(-c2cccc(Cl)c2)cs1,test_scaffolds
CC(C)(C)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N2CCn3cccc3C2C)c1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)no1,test_scaffolds
CN(C(=O)CSc1nnc(-c2ccco2)n1N)C1CCCCC1,test_scaffolds
O=C(COC(=O)c1cccc(Cl)c1)Nc1ncccn1,test_scaffolds
CC1CCCCC1NC(=O)Cn1c(=O)cnc2ccccc21,test_scaffolds
C=CCNc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
O=C(COc1ccc(F)cc1Br)NCc1cccs1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(Cl)cc2Cl)c1C,test_scaffolds
O=C(COc1ccc(-c2nnco2)cc1)N1CCc2ccccc21,test_scaffolds
Cn1nc(C(=O)Oc2ccc3c(c2)OCO3)c2ccccc2c1=O,test_scaffolds
Cc1ccc(-n2nnnc2SC2CCCCC2=O)cc1,test_scaffolds
COc1cccc(CNC(=O)c2cc3c(s2)CCC3)c1,test_scaffolds
CN(C)C(=O)CSc1nc2cc(Cl)ccc2o1,test_scaffolds
COc1cc(-c2csc(C)n2)cc(OC)c1OC,test_scaffolds
Cn1cccc1C(=O)OCC(=O)NCc1ccc(Cl)cc1Cl,test_scaffolds
Cc1cc(C)n2nc(SCc3c(C)noc3C)nc2n1,test_scaffolds
O=C1CN(C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CCN1,test_scaffolds
CNC(=O)CSc1nnc(-c2ccccn2)n1Cc1ccco1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2cc(F)ccc2C)CC1=O,test_scaffolds
Cc1ccccc1C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)Nc2nnc(C)s2)cc1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)N1CCc2ccccc2C1,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(=O)NCc1cccs1,test_scaffolds
NC(=O)c1ccccc1OCCOc1ccccc1F,test_scaffolds
Cc1cccc(OCCOc2ccccc2C(N)=O)c1,test_scaffolds
CC(=O)Nc1ccc(OCCOc2ccccc2C)cc1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2SC)s1,test_scaffolds
O=C(CNC(=O)c1ccco1)OCc1nc2ccccc2s1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1,test_scaffolds
CCOc1ccccc1N1CC(C(=O)Nc2ccc(C#N)cc2)CC1=O,test_scaffolds
CCc1nnc(NC(=O)c2ccc(S(C)(=O)=O)cc2)s1,test_scaffolds
O=C(CCCn1c(=O)oc2ccccc21)Nc1ccc2c(c1)OCO2,test_scaffolds
CN(C)S(=O)(=O)c1ccc(C(=O)NCCCc2ccccc2)cc1,test_scaffolds
C=CCNC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
CC(=O)Nc1ccc(OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
Cn1nc(C(=O)Nc2ccccc2)c2ccccc2c1=O,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2C#N)c1C,test_scaffolds
N#Cc1ccc(Cn2nnc3ccccc3c2=O)cc1,test_scaffolds
CCSc1nnc(NC(=O)c2cccc(OC(F)F)c2)s1,test_scaffolds
O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCCc2ccccc21,test_scaffolds
O=C(CSc1nc2ccccc2o1)NCC(F)(F)F,test_scaffolds
Cn1nc(C(=O)OCC(=O)NC2CC2)c2ccccc2c1=O,test_scaffolds
O=C(OCc1cc(Cl)ccc1OC(F)F)c1cccnc1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)Nc1nccs1,test_scaffolds
Cc1nnc(SC(C)C(=O)NCC2CCCO2)n1-c1ccccc1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1cccc(N(C)C)c1,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2cccc(OC)c2OC)cc1,test_scaffolds
Cn1c(SCC(=O)NC(C)(C)C)nnc1-c1cnccn1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NCc1ccc(Cl)cc1,test_scaffolds
CC(=O)Nc1sc(C)c(C)c1C(=O)OCCOc1ccccc1,test_scaffolds
COC(=O)c1cc(CSc2nc3nc(C)cc(C)n3n2)oc1C,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(C)cc1O,test_scaffolds
Cc1cc(C(=O)OC(C)C(N)=O)c2ccccc2n1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccccc2OC(F)F)no1,test_scaffolds
Cc1ccc(Nc2nnc(SC3CCOC3=O)s2)c(C)c1,test_scaffolds
CC(=O)N1CCN(c2nc(C)nc3sc4c(c23)CCC4)CC1,test_scaffolds
CC(OC(=O)c1cccn1C)C(=O)Nc1ncc(Cl)cc1Cl,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1ccccc1Cl,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2ccc(OC)cc2OC)cc1,test_scaffolds
CC1CCCCN1C(=O)c1cc(=O)c2ccccc2o1,test_scaffolds
COc1ccccc1-c1nnc(SCC(=O)N2CCCC2)n1N,test_scaffolds
CN(C)C(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1ccc(C(C)C)c(OC(=O)c2nc3nccc(C)n3n2)c1,test_scaffolds
Cc1cc(=O)oc2cc(NC(=O)c3ccc(-n4cnnn4)cc3)ccc12,test_scaffolds
CC(C)c1ccccc1NC(=O)COC(=O)C1CC1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2c(Cl)cccc2Cl)no1,test_scaffolds
Cc1cc(C(=O)CCC(=O)NCc2ccccc2)c(C)s1,test_scaffolds
Cc1ccccc1OCCC(=O)OCC(=O)N1CCc2ccccc21,test_scaffolds
Nn1c(SCC2CCCCO2)nnc1-c1ccncc1,test_scaffolds
CC(=O)c1ccccc1NC(=O)COC(=O)c1cccs1,test_scaffolds
CCOc1ccc(N2C(=O)CC(C(=O)OC)=C2N)cc1,test_scaffolds
O=C(NCc1cccs1)c1ccc2ccccc2n1,test_scaffolds
O=C(Nc1nc(-c2ccc3c(c2)CCCC3)cs1)c1cnccn1,test_scaffolds
COc1cc(C#N)ccc1OCc1cc(=O)n2ccsc2n1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)NCc1cccs1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)N1CC(C)CC(C)C1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)N1CCC(C)CC1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)N1CCCCC1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)N1C(C)CCCC1C,test_scaffolds
Cc1ccc(-c2nnc(SCC(=O)N3CCCC3)n2N)cc1,test_scaffolds
C=CCNC(=O)COC(=O)c1cc(C)nc2ccccc12,test_scaffolds
COc1ccc(C)cc1-n1nnnc1SCC1CCCO1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)c2sccc2C)cc1,test_scaffolds
OC1CCC(Nc2ncnc3sc(-c4ccccc4)cc23)CC1,test_scaffolds
CC(=O)Nc1cccc(OCC(=O)N2CC(C)CC(C)C2)c1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cccc(Br)c2)no1,test_scaffolds
COC(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
COc1ccc(CNC(=O)COc2ccc3ccc(=O)oc3c2)cc1,test_scaffolds
O=C(c1ccc2ncsc2c1)N1CCN(c2ccccc2)CC1,test_scaffolds
COCC(C)Nc1nc(-c2ccc(OC)c(OC)c2)cs1,test_scaffolds
O=C(Nc1nc2c(s1)CCCC2)c1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1oc(-c2ccccc2)nc1C(=O)Nc1nccs1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)c2cccs2)cc1C,test_scaffolds
Cc1cccc(NC(=O)COC(=O)c2cccs2)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)COC(=O)c1cccs1,test_scaffolds
Cc1cccc(C)c1NC(=O)COC(=O)c1cccs1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)c2cccs2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(NC(=O)COC(=O)c2cccs2)cc1,test_scaffolds
COc1cc(NC(=O)COC(=O)c2cccs2)cc(OC)c1,test_scaffolds
Cc1cc(NC(=O)CSc2ccccc2Cl)no1,test_scaffolds
c1ccc(-n2nnnc2NCc2ccc3c(c2)OCO3)cc1,test_scaffolds
COCCNC(=O)CSc1cc(C)c2cccc(C)c2n1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)c(C)c(C)n2)c1C,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2c(F)cccc2Cl)no1,test_scaffolds
O=C(OCC(=O)N1CCOCC1)c1ccccc1Nc1ccccc1,test_scaffolds
COC(=O)C(Cc1ccccc1)NC(=O)Nc1ccccc1OC,test_scaffolds
COc1ccccc1OCC(=O)NCC(=O)Nc1c(C)cccc1C,test_scaffolds
O=C(COc1cccc(F)c1)NCc1cccs1,test_scaffolds
COc1ccc(COC(=O)c2nc3nccc(C)n3n2)cc1F,test_scaffolds
CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2sccc2C)cc1,test_scaffolds
COc1ccc(NC(=O)COC(=O)c2sccc2C)c(OC)c1,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1cccc(F)c1,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1,test_scaffolds
Cc1ccsc1C(=O)OC(C)C(=O)Nc1ccccc1F,test_scaffolds
Cc1ccsc1C(=O)OC(C)C(=O)Nc1ccccc1,test_scaffolds
CC(=O)c1cccc(NC(=O)COC(=O)c2sccc2C)c1,test_scaffolds
Cc1cccc(NC(=O)COC(=O)c2sccc2C)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)COC(=O)c1sccc1C,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1c(C)cccc1C,test_scaffolds
Cc1ccccc1NC(=O)COC(=O)c1sccc1C,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N,test_scaffolds
COc1ccc(NC(=O)COC(=O)c2sccc2C)cc1,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1c(F)cccc1F,test_scaffolds
CCOc1ccccc1NC(=O)COC(=O)c1sccc1C,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1cccc(Cl)c1,test_scaffolds
COC(=O)c1ccccc1NC(=O)COC(=O)c1sccc1C,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1ccc(C(=O)N(C)C)cc1,test_scaffolds
COc1cc(NC(=O)COC(=O)c2sccc2C)cc(OC)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)C(C)OC(=O)c2ccc(C)s2)cc1,test_scaffolds
COc1ccc(NC(=O)COC(=O)c2ccc(C)s2)c(OC)c1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2cccc(F)c2)s1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)s1,test_scaffolds
Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(C)s2)cc1,test_scaffolds
CC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(C)s1,test_scaffolds
Cc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2F)s1,test_scaffolds
Cc1ccc(C(=O)OC(C)C(=O)Nc2ccccc2)s1,test_scaffolds
CC(=O)c1cccc(NC(=O)COC(=O)c2ccc(C)s2)c1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2cccc(C)c2C)s1,test_scaffolds
COc1cccc(NC(=O)COC(=O)c2ccc(C)s2)c1,test_scaffolds
Cc1cccc(NC(=O)COC(=O)c2ccc(C)s2)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)COC(=O)c1ccc(C)s1,test_scaffolds
COc1ccc(OC)c(NC(=O)COC(=O)c2ccc(C)s2)c1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2ccccc2Cl)s1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C)s1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2F)s1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)s1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2c(F)cccc2F)s1,test_scaffolds
CCOc1ccccc1NC(=O)COC(=O)c1ccc(C)s1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)s1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2ccccc2)s1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)cc2)s1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2)s1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)s1,test_scaffolds
COc1ccccc1NC(=O)COC(=O)c1ccc(C)s1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)s1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)s1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)cc2)s1,test_scaffolds
COc1ccc(NC(=O)COC(=O)c2ccc(C)s2)cc1OC,test_scaffolds
CCOc1ccc(NC(=O)COC(=O)c2ccc(C)s2)cc1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2ccccc2F)s1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc(C)s1,test_scaffolds
N#Cc1ccccc1Cn1nnc2ccccc2c1=O,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccccc2C(F)(F)F)no1,test_scaffolds
COc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)c(OC)c1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cccc(C(F)(F)F)c2)no1,test_scaffolds
Fc1ccc(-c2nnc(CSc3nnc4ccccn34)o2)cc1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(C(C)C)cc2)no1,test_scaffolds
O=C(COc1ccc2c(c1)CCC2)Nc1cccnc1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1,test_scaffolds
O=C(NC1CCCc2ccccc21)c1ccccc1-n1cnnn1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccccc1C#N,test_scaffolds
COc1ccc(C(C)=O)c(OCC(=O)NCc2cccs2)c1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C)s2)c1C,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nncs2)c1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)CSc2nncs2)c1C,test_scaffolds
COc1cccc(COC(=O)c2nc3nccc(C)n3n2)c1,test_scaffolds
CC(OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)C(N)=O,test_scaffolds
COc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1,test_scaffolds
O=C1CCCN1c1ccc(C(=O)N2CCc3ccccc32)cc1,test_scaffolds
O=C(Nc1nc2ccc(F)cc2s1)C1CCCO1,test_scaffolds
COC(=O)c1ccc(CSc2nc3nc(C)cc(C)n3n2)o1,test_scaffolds
COc1ccc(NC(=O)COC(=O)C2CC2)c(OC)c1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)C2CC2)cc1F,test_scaffolds
O=C(COC(=O)C1CC1)NCc1ccc(Cl)cc1Cl,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NCc1cccc(Cl)c1,test_scaffolds
COCCNc1nc(-c2ccc(F)c(F)c2)c(C)s1,test_scaffolds
CCNc1nc(-c2ccc(NC(=O)CC)cc2)cs1,test_scaffolds
O=C(COC(=O)C1CC1)Nc1ccc(F)c(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)C2CC2)c(Cl)c1,test_scaffolds
O=C(COC(=O)C1CC1)Nc1cccc(Cl)c1,test_scaffolds
NC(=O)c1ccc(NC(=O)COC(=O)C2CC2)cc1,test_scaffolds
O=C(COC(=O)C1CC1)Nc1ccc(Cl)cc1Cl,test_scaffolds
COC(=O)c1ccccc1NC(=O)COC(=O)C1CC1,test_scaffolds
CCOc1ccc(NC(=O)COC(=O)C2CC2)cc1,test_scaffolds
Cc1c(C(=O)OCC(=O)NCC2CCCO2)oc2ccccc12,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccccc2F)no1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cccc(N(C)C)c2)s1,test_scaffolds
NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O,test_scaffolds
COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CC(C)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)CC#N,test_scaffolds
COc1cccc(OC)c1C(=O)OCC(=O)Nc1cc(C)on1,test_scaffolds
Cn1cnnc1SCC(=O)Nc1ccc(-c2ccccc2)cc1,test_scaffolds
Cn1cnnc1SCC(=O)NC1CCCc2ccccc21,test_scaffolds
Cn1cnnc1SCC(=O)NCCc1ccc(Cl)cc1,test_scaffolds
NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cnccn2)c1C,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2c(F)cccc2F)no1,test_scaffolds
O=C(COc1ccc(F)cc1Cl)NCc1cccs1,test_scaffolds
COc1cccc(C(=O)OCC(=O)Nc2cc(C)on2)c1OC,test_scaffolds
COc1cc(OC)cc(C(=O)OCC(=O)Nc2cc(C)on2)c1,test_scaffolds
Cc1cnc(NC(=O)CCCc2c[nH]c3ccccc23)s1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccccc2)no1,test_scaffolds
C=CCSc1nnc(NC(=O)COc2ccccc2C#N)s1,test_scaffolds
N#Cc1cccc(NC(=O)COc2ccc(-n3ccnc3)cc2)c1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cccc(N(C)C)c2)no1,test_scaffolds
CCc1ccc(OCC(=O)NCc2cccs2)cc1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(N(C)C)cc2)no1,test_scaffolds
Cc1cc(=O)oc2cc(OCC(=O)NCc3cccs3)ccc12,test_scaffolds
Cc1ccc(C)c(C(=O)OCC(=O)Nc2cc(C)on2)c1,test_scaffolds
CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1OC,test_scaffolds
Cc1cc(C)cc(C(=O)OCC(=O)Nc2cc(C)on2)c1,test_scaffolds
CC(=O)c1ccc(OCC(=O)NCc2cccs2)cc1,test_scaffolds
N#Cc1ccccc1OCC(=O)NCc1cccs1,test_scaffolds
N#Cc1ccc(OCC(=O)NCc2cccs2)cc1,test_scaffolds
CCC(CC)c1nnc(NC(=O)COc2ccccc2C#N)s1,test_scaffolds
CCOc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1,test_scaffolds
O=c1cc(COc2ncnc3ccccc23)nc2sccn12,test_scaffolds
Cc1cc(OCC(=O)NCc2cccs2)ccc1Cl,test_scaffolds
O=C(COc1ccc(Br)cc1F)NCc1cccs1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cccc(F)c2)no1,test_scaffolds
Nc1cc(N)nc(SCC(=O)Nc2ccc3c(c2)CCC3)n1,test_scaffolds
CCn1nnc2cc(C(=O)Nc3cccc4ncccc34)ccc21,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)CSc1ncnc2sc(C)c(C)c12,test_scaffolds
Cc1csc(SCC(=O)Nc2sccc2C(N)=O)n1,test_scaffolds
COc1ccc(-c2nnc(SCC(=O)N3CCCC3)n2N)cc1,test_scaffolds
CCOC(=O)c1ccccc1OC(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NC1CCCC1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccc(C(N)=O)cc2)c1,test_scaffolds
CC(=O)Nc1ccc(OCCOc2ccccc2C(C)=O)cc1,test_scaffolds
CCc1ccccc1OCC(=O)NCc1cccs1,test_scaffolds
Cc1cc(NC(=O)CSc2nnc(C)n2-c2ccccc2)no1,test_scaffolds
Cc1nnc(SCC(=O)NCC2CCCCC2)n1-c1ccccc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCc2cccc(C(F)(F)F)c2)c1C,test_scaffolds
Cc1cc(NC(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)no1,test_scaffolds
CCC1CCCCN1C(=O)COc1ccc(C#N)cc1OC,test_scaffolds
Cc1ccnc2nc(C(=O)OCCOc3ccc(Cl)cc3)nn12,test_scaffolds
Cc1ccc(NC(=O)COc2ccc(-n3ccnc3)cc2)cc1C,test_scaffolds
Cc1ccc(NC(=O)COc2ccc(-n3ccnc3)cc2)cc1Cl,test_scaffolds
COc1ccc(CNC(=O)Cc2c(F)cccc2Cl)cc1,test_scaffolds
Cc1ccccc1OCCOC(=O)c1nc2nccc(C)n2n1,test_scaffolds
Cc1ccc(NC(=O)COc2nc(C)cs2)cc1,test_scaffolds
Cc1csc(OCC(=O)Nc2ccc(C)c(C)c2)n1,test_scaffolds
O=C(CSc1ncccn1)Nc1ccc2c(c1)CCC2,test_scaffolds
O=C1OCCC1Sc1nnc(-c2cccs2)o1,test_scaffolds
COc1ccc(-c2n[nH]c(SCC(=O)NCc3ccco3)n2)cc1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)cs2)c1C,test_scaffolds
CN(Cc1cccs1)C(=O)c1ccc2ccccc2n1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)cs2)c1C,test_scaffolds
Cc1csc(SCC(=O)NCCc2ccc(Cl)cc2)n1,test_scaffolds
COc1ccc(CCNC(=O)CSc2nc(C)cs2)cc1,test_scaffolds
COc1ccccc1N1CCN(C(=O)CN2CCCCCC2=O)CC1,test_scaffolds
CN(C)S(=O)(=O)c1cccc(C(=O)Oc2ccccc2C#N)c1,test_scaffolds
Cc1nnc(NC(=O)c2ccccc2S(C)(=O)=O)s1,test_scaffolds
CCNc1nc(-c2ccc(NC(C)=O)cc2)cs1,test_scaffolds
Cc1csc(NC(=O)CCCc2cccs2)n1,test_scaffolds
Cc1cc(C)c(NC(=O)CSc2n[nH]c(N)n2)c(Cl)c1,test_scaffolds
Cn1c(SCC(=O)NCCC2=CCCCC2)nnc1C(F)(F)F,test_scaffolds
CC1CCCCN1C(=O)COC(=O)c1ccc(-n2cnnn2)cc1,test_scaffolds
O=C(OCC(=O)N1CCc2ccccc21)c1cc2c(s1)CCC2,test_scaffolds
CC1CCN(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)CC1,test_scaffolds
CC1CCCC(C)N1C(=O)COC(=O)c1ccc(-n2cnnn2)cc1,test_scaffolds
Cc1ccc2nc3c(c(C(=O)OC(C)C(N)=O)c2c1)CCCC3,test_scaffolds
Cc1ccc2nc3c(c(C(=O)OCC(N)=O)c2c1)CCCC3,test_scaffolds
Cc1cc(NC(=O)CSc2cc(Cl)ccc2Cl)no1,test_scaffolds
Cc1noc(C)c1COc1ccc(C(=O)NCC2CCCO2)cc1,test_scaffolds
CC1CN(C(=O)c2ccc(Oc3ccccc3)cc2)CC(C)O1,test_scaffolds
CC(=O)c1ccc(N2CCN(c3ncccn3)CC2)cc1,test_scaffolds
COc1ccccc1C(C)NC(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
O=C(NCc1ccc(Cl)cc1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
Cc1cccc(OCC(=O)NCC(=O)Nc2cccc(C)c2C)c1,test_scaffolds
CC1CCN(C(=O)CCNS(=O)(=O)c2ccccc2)CC1,test_scaffolds
O=C(c1cnn(C(=O)c2ccc(O)cc2)c1)c1ccccc1O,test_scaffolds
Cc1ccc(C)c(OCC(=O)NCc2cccs2)c1,test_scaffolds
CN(Cc1ccc(OC(F)F)cc1)C(=O)c1ccc2nccnc2c1,test_scaffolds
C=CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
COc1cccc(CN(C)C(=O)c2ccc3nccnc3c2)c1,test_scaffolds
COc1ccc(C(C)=O)cc1COC(=O)c1cccnc1SC,test_scaffolds
O=C(c1ccccc1)c1ccc(Oc2ncccn2)cc1,test_scaffolds
C=CCSc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,test_scaffolds
CCn1nc(C(=O)Nc2ccc(OC)cc2)c2ccccc2c1=O,test_scaffolds
COc1cc(OC)nc(NC(=O)COC(=O)C2CCCCC2)n1,test_scaffolds
Cc1ccccc1OCC(=O)NCc1cccs1,test_scaffolds
CSc1ncccc1C(=O)Nc1nn2cnnc2s1,test_scaffolds
NC(=O)Nc1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(=O)Nc1nnc(C)s1,test_scaffolds
CC1Sc2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2NC1=O,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(OC(F)F)c(Cl)c1,test_scaffolds
O=C1OCCC1Sc1nc2cc(Cl)ccc2s1,test_scaffolds
Cn1nc(C(=O)NC2CCCc3ccccc32)ccc1=O,test_scaffolds
CNc1ccccc1C(=O)OCC(=O)Nc1cc(C)on1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)c(C)c1,test_scaffolds
Cc1cc(NC(=O)CSc2nnc(C)n2-c2ccccc2C)no1,test_scaffolds
Cc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)c(C)c1,test_scaffolds
Cc1ccccc1-n1c(C)nnc1SCC(=O)NCC1CCCO1,test_scaffolds
Cc1nc(SCC(=O)N2CCc3ccccc32)c2ccccc2n1,test_scaffolds
COc1ccc(CNC(=O)Cn2cnc3ccccc3c2=O)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2O)cc1,test_scaffolds
Cc1cccc(OCC(=O)OCC(=O)Nc2ccc(Cl)cn2)c1,test_scaffolds
O=C(COC(=O)COc1ccccc1F)Nc1ccc(Cl)cn1,test_scaffolds
Cc1cccc(C)c1OCC(=O)OCC(=O)Nc1ccc(Cl)cn1,test_scaffolds
Cc1ccc(CNC(=O)NCc2ccc(C)cc2)cc1,test_scaffolds
CCCCOC(=O)c1ccc(NC(=O)c2c(C)noc2C)cc1,test_scaffolds
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1ccccn1,test_scaffolds
O=C(CCc1ccccc1)OCC(=O)c1ccc[nH]1,test_scaffolds
Cc1ccc(CNC(=O)Cc2ccccc2F)cc1,test_scaffolds
CC(=O)Nc1ccccc1OCCOc1ccccc1F,test_scaffolds
CCC(=O)Nc1ccc(-c2csc(NCCOC)n2)cc1,test_scaffolds
Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cccn2C)n1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1ccccc1-n1cnnn1,test_scaffolds
COc1ccc(OCCOC(=O)c2nc3nccc(C)n3n2)cc1,test_scaffolds
O=C(COc1ccc2c(c1)OCO2)Nc1ccc2c(c1)CCC2,test_scaffolds
O=C(CCc1nc2ccccc2s1)NCc1cccs1,test_scaffolds
Cc1cccc(OCC(=O)NCC(=O)Nc2c(C)cccc2C)c1,test_scaffolds
CCc1onc(C)c1C(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
O=S(=O)(c1ccc(Br)cc1Cl)N1CCCC1,test_scaffolds
Cc1ccc2c(COC(=O)c3ccccn3)cc(=O)oc2c1C,test_scaffolds
COc1ccccc1CN(C)C(=O)c1cc2c(s1)CCC2,test_scaffolds
Cc1csc(SCc2nc(N)nc(Nc3ccccc3C)n2)n1,test_scaffolds
CCOc1ccc2oc(C(=O)OCC(=O)NC3CC3)c(C)c2c1,test_scaffolds
CN(C)S(=O)(=O)c1ccc2oc(SCC(N)=O)nc2c1,test_scaffolds
COc1ccccc1C(C)NC(=O)Cc1ccccc1F,test_scaffolds
O=C(COc1ccc2c(c1)CCC2)NC1CCCc2ccccc21,test_scaffolds
C=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c1C,test_scaffolds
CCc1onc(C)c1C(=O)Nc1ccc(SC(F)F)cc1,test_scaffolds
Cc1c(NC(=O)Cc2ccccc2F)cccc1-n1cnnn1,test_scaffolds
COc1ccccc1CC(=O)NCc1cccc(Cl)c1,test_scaffolds
CN(Cc1cccs1)C(=O)CCc1c[nH]c2ccccc12,test_scaffolds
O=C(CCCc1cccs1)Nc1nccs1,test_scaffolds
Nn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1F,test_scaffolds
CCOC(=O)c1[nH]c(C)c(C(=O)OC2CCOC2=O)c1C,test_scaffolds
Cc1csc(=O)n1CC(=O)OCc1cccc2ccccc12,test_scaffolds
Cc1cc(C)cc(C(=O)OCC(=O)Nc2ncccn2)c1,test_scaffolds
Cc1cc(NC(=O)CSc2ccc(Br)cc2)no1,test_scaffolds
O=C1CCN(C(=O)CCCn2c(=O)oc3ccccc32)CC1,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3ccncc3)CC2C)c1,test_scaffolds
COc1ccccc1OCC(=O)NCc1cccs1,test_scaffolds
Cc1cccc(C(=O)OCC(=O)Nc2cc(C)on2)c1,test_scaffolds
CCOc1ccccc1Nc1nnc(SC2CCOC2=O)s1,test_scaffolds
NC(=O)c1ccccc1OCC(=O)NCc1cccs1,test_scaffolds
Cc1cc(C(=O)COC(=O)c2csc3c2CCCC3)c(C)n1C,test_scaffolds
O=C(Cn1cnnn1)Nc1ccccc1N1CCOCC1,test_scaffolds
N#CCC(=O)Nc1ccc(C(=O)NCCCc2ccccc2)cc1,test_scaffolds
CCCn1nc(C(=O)Nc2ccc(OC)cc2)c2ccccc2c1=O,test_scaffolds
CC1CC(C)CN(C(=O)COc2ccccc2C#N)C1,test_scaffolds
N#Cc1ccccc1OCC(=O)NCC(=O)Nc1ccc(F)cc1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccccc1C#N,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)no1,test_scaffolds
O=C(CCNC(=O)c1ccco1)NCc1ccc2c(c1)OCO2,test_scaffolds
Cc1cc(C)c2nc(NC(=O)C3CCCO3)sc2c1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)COc1ncnc2sccc12,test_scaffolds
COc1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1,test_scaffolds
CCOc1ccccc1COC(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)NCC1CCCO1,test_scaffolds
O=S(=O)(c1cccs1)N1CCN(c2cnccn2)CC1,test_scaffolds
O=C(COc1ccc(C(F)(F)F)cc1)NCc1cccs1,test_scaffolds
CC(=O)Nc1ccc(OCC(=O)NCc2cccs2)cc1,test_scaffolds
COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1cc(C)on1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccccc1C(N)=O,test_scaffolds
Cn1c(Sc2nnnn2-c2ccccc2)nnc1C(F)(F)F,test_scaffolds
C1=C(c2ccccc2)CCN(c2nnnn2-c2ccccc2)C1,test_scaffolds
Cc1ccnc2nc(C(=O)OCCOc3ccc(F)cc3)nn12,test_scaffolds
CCc1nc2ccccc2c(C(=O)OCC(=O)N(C)CCC#N)c1C,test_scaffolds
COC(=O)CSc1nc(C)nc2scc(-c3cccs3)c12,test_scaffolds
COc1cc(CC(=O)Nc2ccc3c(c2)CCC3)cc(OC)c1OC,test_scaffolds
O=C(CCNC(=O)c1ccccc1)Nc1cccnc1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cccc(C)c2C)no1,test_scaffolds
O=C(Cn1cnnn1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2ccc3c(c2)OCO3)cc1,test_scaffolds
O=C(Nc1nccs1)c1cc2c(s1)CCCCC2,test_scaffolds
NC(=O)c1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2F)cc1,test_scaffolds
CC(=O)Nc1ccc(OCCOc2ccccc2F)cc1,test_scaffolds
Cc1cc(NC(=O)CSc2nncn2-c2ccccc2)no1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2cccc(C)c2C)CC1=O,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccc(Cl)cc2)CC1=O,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccc(C)cc2C)CC1=O,test_scaffolds
CC(=O)Nc1ccc(OCCOc2ccccc2)cc1,test_scaffolds
O=C(CSc1nncn1-c1ccccc1)NCC1CCCCC1,test_scaffolds
O=C(CSc1nncn1-c1ccccc1)NCC1CCCO1,test_scaffolds
CC(C)(C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(=O)NCc1ccc(S(=O)(=O)NCC2CCCCC2)cc1,test_scaffolds
NC(=O)C1CCCN1c1nc(-c2cccs2)nc2ccccc12,test_scaffolds
O=C(CSc1nc(-c2ccccc2)cs1)NCC(F)(F)F,test_scaffolds
CC(C)NC(=O)CSc1nc(-c2ccccc2)cs1,test_scaffolds
CCNC(=O)CSc1nc(-c2ccccc2)cs1,test_scaffolds
CCCNC(=O)CSc1nc(-c2ccccc2)cs1,test_scaffolds
CC(Sc1nc(-c2ccccc2)cs1)C(N)=O,test_scaffolds
CC(=O)C(Sc1nnnn1-c1ccc(Cl)cc1)c1ccccc1,test_scaffolds
CCc1onc(C)c1C(=O)Nc1cc(C)ccc1OC,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1cccs1,test_scaffolds
CC(NC(=O)COc1ccccc1)C(=O)N1CCC(=O)CC1,test_scaffolds
Cc1cc(C(=O)NCCC(C)C)c2ccccc2n1,test_scaffolds
Cc1cccc(OCC(=O)Nc2ccccc2N2CCOCC2)c1C,test_scaffolds
CCCn1nc(C(=O)Nc2cccc(OC)c2)c2ccccc2c1=O,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
COCC(C)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
CN(CC1COc2ccccc2O1)C(=O)c1ccc(N(C)C)cc1,test_scaffolds
COc1ccc(C(=O)NC(C(=O)NCC2CCCO2)C(C)C)cc1,test_scaffolds
O=C(NCC(F)(F)F)c1ccc2ccccc2n1,test_scaffolds
O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1cc(NC(=O)CSc2ccc(C)c(C)c2)no1,test_scaffolds
Cc1cccc(Nc2nnc(SC3CCOC3=O)s2)c1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cccc(C)c2O)no1,test_scaffolds
Cc1noc(C)c1CSc1nnc(C2CC2)n1Cc1ccccc1,test_scaffolds
CCOc1ccccc1OCC(=O)NCc1cccs1,test_scaffolds
CCOc1ncccc1C(=O)Nc1cccc(-n2cnnn2)c1C,test_scaffolds
Cc1nnc(NC(=O)COc2ccccc2F)s1,test_scaffolds
Cc1nnc(NC(=O)COc2ccccc2C#N)s1,test_scaffolds
CC(C)NC(=O)CSc1nc2ccccc2n1-c1ccccc1,test_scaffolds
CCc1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1,test_scaffolds
CC(=O)Nc1cccc(C(=O)OCc2cc(=O)n3ccsc3n2)c1,test_scaffolds
CC(C)C(NC(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
COc1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1OC(F)F,test_scaffolds
O=C(Cc1ccccc1)Nc1nc2ccccc2[nH]1,test_scaffolds
CC1CCc2nc3ccccc3c(C(=O)OCC(N)=O)c2C1,test_scaffolds
COc1cc(NC(=O)CSc2n[nH]c(N)n2)cc(OC)c1,test_scaffolds
Nc1nc(SCC(=O)Nc2cc(F)ccc2F)n[nH]1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc(OC(F)F)cc2)n[nH]1,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1cc(F)ccc1F,test_scaffolds
Cc1cnc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cn1,test_scaffolds
Cc1cnc(C(=O)OCc2nc3ccccc3s2)cn1,test_scaffolds
O=C(Cn1cc(C(F)(F)F)cc(Cl)c1=O)NC1CC1,test_scaffolds
Cc1nnc(SCCOc2ccccc2)s1,test_scaffolds
CC(=O)c1ccc(OCCOc2ccc(C(C)=O)c(O)c2)cc1O,test_scaffolds
Nn1c(SCC(=O)N2CCCC2)nnc1-c1cccc(Cl)c1,test_scaffolds
CCOc1ccccc1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
CC(=O)c1ccccc1NC(=O)COC(=O)Cc1ccsc1,test_scaffolds
CC(OC(=O)Cc1ccsc1)C(=O)Nc1ccccc1C#N,test_scaffolds
Cc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)Cc2ccsc2)c(Cl)c1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)COC(=O)Cc1ccsc1,test_scaffolds
CCNC(=O)CSc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
COc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1OC,test_scaffolds
Cc1cc(NC(=O)CSc2ccccc2F)no1,test_scaffolds
Cc1cc(NC(=O)CSc2cccc(C(F)(F)F)c2)no1,test_scaffolds
CCc1cccc(CC)c1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
O=C(Cc1ccccc1Cl)NCc1ccc(F)cc1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(C#N)cc2)no1,test_scaffolds
CSc1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(C)on2)c1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccccc2C)no1,test_scaffolds
Cc1ccc(N2CC(C(=O)NCc3ccc(C)n3C)CC2=O)cc1,test_scaffolds
CCCCc1nnc(NC(=O)c2cccc(OC)c2)s1,test_scaffolds
O=C(CSc1ncnc2ccccc12)NCCc1ccccc1,test_scaffolds
CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NCC1CCCO1,test_scaffolds
CCOc1ccccc1-n1nnnc1SCC(=O)NC1CC1,test_scaffolds
O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccc(F)cc1,test_scaffolds
COc1ccc(-n2nnnc2SCC(=O)NC2CC2)cc1,test_scaffolds
CC1CC(C)CN(C(=O)COC(=O)c2ccc3ncsc3c2)C1,test_scaffolds
CC(=O)c1ccc(N=C(O)c2nn(C(C)C)c(=O)c3ccccc23)cc1,test_scaffolds
O=C(OCC(=O)N1CCCC1)c1ccc2ncsc2c1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccc(F)cc2)c1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccc(C)cc2)c1C,test_scaffolds
COc1cc(CC(=O)NC(C)c2ccccc2)cc(OC)c1OC,test_scaffolds
COc1ccccc1CC(=O)NCc1ccc(Cl)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(C)Cc2ccccc2)c1C,test_scaffolds
COc1cc(CC(=O)NCc2ccc(Cl)cc2)cc(OC)c1OC,test_scaffolds
O=C(Cc1ccccc1F)NCc1ccc(Cl)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NC(C)c2ccccc2)c1C,test_scaffolds
COc1ccccc1N1CCN(C(=O)Cc2ccccc2F)CC1,test_scaffolds
O=C(Cc1ccccc1Cl)NCc1ccccc1,test_scaffolds
COc1ccccc1CC(=O)NCc1ccccc1,test_scaffolds
COc1cc(CC(=O)NCc2ccccc2)cc(OC)c1OC,test_scaffolds
O=C(Cc1ccc(Cl)cc1)NCc1ccccc1,test_scaffolds
COc1cccc(CC(=O)NCc2ccccc2)c1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2)c1C,test_scaffolds
CC(C)n1nc(C(=O)Nc2ccccc2)c2ccccc2c1=O,test_scaffolds
Cc1cccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c1,test_scaffolds
CCOc1ccccc1N1CC(C(=O)Nc2ccccc2C)CC1=O,test_scaffolds
COc1ccccc1NC(=O)c1nn(C(C)C)c(=O)c2ccccc12,test_scaffolds
Cc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1C,test_scaffolds
Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(Cl)cc1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(OC(C)C)cc2)no1,test_scaffolds
Cc1nnc(SCC(=O)NC2CCCc3ccccc32)n1N,test_scaffolds
Cc1nnc(SCC(=O)NCCc2ccc(Cl)cc2)n1N,test_scaffolds
O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC1CCCO1,test_scaffolds
Cn1c(SCC(=O)NCc2ccc(F)cc2)nc2ccccc21,test_scaffolds
Cc1ccc(F)cc1NC(=O)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
CCc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)c2cnccn2)cc1,test_scaffolds
Cc1nc2ccccc2c(=O)n1CC(=O)NCc1ccc(Cl)cc1,test_scaffolds
COC(=O)c1cn(Cc2cc(C(C)=O)ccc2OC)c2ccccc12,test_scaffolds
COc1ccc(C)cc1-n1nnnc1SCC(=O)NC1CC1,test_scaffolds
O=C(CSc1nnnn1-c1ccc(Cl)cc1)NC1CC1,test_scaffolds
COc1ccc2nc(SCC(=O)NCc3ccc(C)cc3)[nH]c2c1,test_scaffolds
O=C(COc1ccc2ccc(=O)oc2c1)NCc1ccc(F)cc1,test_scaffolds
O=C(COc1ccc2ccc(=O)oc2c1)NCc1cccc(Cl)c1,test_scaffolds
CC(NC(=O)COc1ccc2ccc(=O)oc2c1)c1ccc(F)cc1,test_scaffolds
O=C(COc1ccc2ccc(=O)oc2c1)NCc1ccc(Cl)cc1,test_scaffolds
O=C(COc1ccc2ccc(=O)oc2c1)NCc1ccccc1Cl,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)c(O)c1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(OC(F)F)cc2)no1,test_scaffolds
Cc1nc(SC2CCOC2=O)c2c3c(sc2n1)CCCC3,test_scaffolds
CCOc1ccc(-n2c(SC(C)C(N)=O)nc3ccccc32)cc1,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NC1CCCCC1,test_scaffolds
COc1ccc(Cl)cc1C(=O)OCC(=O)Nc1cc(C)on1,test_scaffolds
Cc1cc(NC(=O)CSc2nc3ccccc3n2CC(C)C)no1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cc3c(s2)CCCC3)no1,test_scaffolds
Cc1ccc(-n2nnnc2SCc2ccc(C#N)cc2)cc1,test_scaffolds
Cc1ccc(-n2nnnc2SCC(=O)NC2CC2)cc1,test_scaffolds
Cc1ccc(-n2nnnc2SCC(=O)NCC2CCCCC2)cc1,test_scaffolds
Cc1ccc(C)c(SCC(=O)Nc2cc(C)on2)c1,test_scaffolds
Cc1ccc(SCC(=O)Nc2cc(C)on2)c(C)c1,test_scaffolds
CC(=O)c1cccc(OCC(=O)NCc2cccs2)c1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cccc(Cl)c2Cl)no1,test_scaffolds
COc1ccc(-n2nnnc2SCc2ccccc2F)cc1,test_scaffolds
CCn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccncc1,test_scaffolds
CC1(C(=O)OCC(=O)Nc2cccc(F)c2)CC1(Cl)Cl,test_scaffolds
Cc1cccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)COC(=O)C1(C)CC1(Cl)Cl,test_scaffolds
Cc1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)cc1,test_scaffolds
CCOc1ccccc1NC(=O)COC(=O)C1(C)CC1(Cl)Cl,test_scaffolds
CC1(C(=O)OCC(=O)Nc2ccc(F)cc2)CC1(Cl)Cl,test_scaffolds
CC1(C(=O)OCC(=O)Nc2ccc(Cl)cc2)CC1(Cl)Cl,test_scaffolds
CC(=O)c1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)cc1,test_scaffolds
CCOc1ccc(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)cc1,test_scaffolds
CC1(C(=O)OCC(=O)Nc2ccc(C#N)cc2)CC1(Cl)Cl,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cc(Cl)cc(Cl)c2N)no1,test_scaffolds
CC(Sc1nc2ccccc2[nH]1)C(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
CCC(=O)c1ccc(OCC(=O)N2CCCC(C(N)=O)C2)cc1,test_scaffolds
COc1ccc(C)cc1C(=O)CCC(=O)NC1CCCCC1,test_scaffolds
COCCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C,test_scaffolds
Cc1cc(C(=O)CSc2nc3ccccc3o2)c(C)n1C1CC1,test_scaffolds
COCC(C)Nc1nc(-c2ccccc2F)cs1,test_scaffolds
CC(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
NC(=O)c1ccsc1NC(=O)CSc1nnc2ccccn12,test_scaffolds
N#Cc1ccsc1NC(=O)CSc1nnc2ccccn12,test_scaffolds
O=c1c2ccccc2nnn1CSc1nnc2ccccn12,test_scaffolds
CC(C)CCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCC(CC)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCOc1ccc(OCCC(=O)Nc2ccc3c(c2)OCO3)cc1,test_scaffolds
O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1cccc2ccccc12,test_scaffolds
O=C(Cn1cc(C(F)(F)F)ccc1=O)NC1CC1,test_scaffolds
O=C(Cn1cc(C(F)(F)F)ccc1=O)NC1CCCC1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccccc2Br)no1,test_scaffolds
O=C(COC(=O)c1ccccn1)NCCc1ccc(Cl)cc1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(Br)cc2)no1,test_scaffolds
N#Cc1cccc(C(=O)OCC(=O)NCc2ccco2)c1,test_scaffolds
CC(C)NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
COCCNC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
CCN(CC)C(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
CC(OC(=O)c1c2c(nc3ccccc13)CCCC2)C(N)=O,test_scaffolds
O=C(OCC(=O)N1CCCC1)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(F)cc2)no1,test_scaffolds
O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(F)cc1,test_scaffolds
N#Cc1cccc(C(=O)OCc2cc(=O)n3ccsc3n2)c1,test_scaffolds
Nc1cc(N)nc(SCC(=O)NCc2ccc3c(c2)OCO3)n1,test_scaffolds
Cc1ccc2c(COC(=O)c3ccccn3)cc(=O)oc2c1,test_scaffolds
COc1cc(C)ccc1OCC(=O)NCc1cccs1,test_scaffolds
COc1ccccc1NC(=O)C(C)OC(=O)c1sccc1C,test_scaffolds
COc1ccccc1NC(=O)C(C)Sc1n[nH]c(N)n1,test_scaffolds
COc1ccccc1CNC(=O)COC(=O)c1cccn1C,test_scaffolds
Cn1cccc1C(=O)OCC(=O)Nc1ccc(Cl)cn1,test_scaffolds
COc1ccc(Cl)cc1C(=O)OCC(=O)NCc1ccco1,test_scaffolds
Cn1nnnc1SCC(=O)NCc1ccc(F)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)CSc2ncccn2)c1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cnc(C)cn2)c1C,test_scaffolds
COc1ccc(CNC(=O)CSc2nnnn2C)cc1OC,test_scaffolds
CC(NC(=O)CSc1nnnn1C)c1ccc(F)cc1,test_scaffolds
CC(NC(=O)CSc1nnnn1C)c1ccc(Cl)cc1Cl,test_scaffolds
Cc1cc(C(=O)CSc2nnnn2C)c(C)n1C1CC1,test_scaffolds
CC(C)NC(=O)COC(=O)c1ccc2ccccc2n1,test_scaffolds
CC(C)(C)NC(=O)COC(=O)c1ccc2ccccc2n1,test_scaffolds
CCCNC(=O)COC(=O)c1ccc2ccccc2n1,test_scaffolds
O=C(OCc1cc(=O)n2ccsc2n1)c1ccco1,test_scaffolds
Cc1cc(C(=O)COC(=O)c2ccco2)c(C)n1CC1CCCO1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(C(C)(C)C)cc2)no1,test_scaffolds
O=c1cc(COc2ccccc2Cl)nc2sccn12,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)COc1ccccc1,test_scaffolds
O=c1cc(COc2cccc(Cl)c2)nc2sccn12,test_scaffolds
COc1ccc(-n2nnnc2SCc2ccc(OC)c(F)c2)cc1,test_scaffolds
COc1ccccc1NC(=O)C(C)Sc1ncnc2sccc12,test_scaffolds
Cc1ccc(C)c(C(=O)CSc2n[nH]c(N)n2)c1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)CCC2,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)NCc1cccs1,test_scaffolds
CC(=O)c1ccc(OC(=O)c2cccc(C#N)c2)cc1,test_scaffolds
COc1ccccc1OC(=O)c1cccc(C#N)c1,test_scaffolds
CCc1ccccc1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
COc1ccccc1OCC(=O)Nc1nnc(C)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cccc(C#N)c2)s1,test_scaffolds
Cc1nc(OCC(=O)NC2CCCc3ccccc32)c2ccccc2n1,test_scaffolds
C=CCNC(=O)CSc1nnc(Cc2ccccc2F)n1N,test_scaffolds
O=c1c2ccccc2nnn1CSc1ncnc2sccc12,test_scaffolds
NC(=O)Nc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,test_scaffolds
Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(F)cc1,test_scaffolds
O=C(COC(=O)c1ccc(CO)cc1)NCc1ccco1,test_scaffolds
CC(C)n1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O,test_scaffolds
O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(CO)cc1,test_scaffolds
CC(C)C(C)NC(=O)CSc1nc2ccccc2o1,test_scaffolds
O=C(Nc1nccs1)c1ccc(=O)n(Cc2ccccc2)n1,test_scaffolds
CCSc1nnc(NC(=O)COc2c(C)cccc2C)s1,test_scaffolds
Cc1cccc(C)c1OCC(=O)NCc1cccs1,test_scaffolds
Cc1cc(C(=O)OCC(=O)NCCc2ccccc2)c(C)o1,test_scaffolds
O=C(COc1ncnc2ccccc12)N1CCCCC1,test_scaffolds
Nc1nccnc1C(=O)OCC(=O)Nc1cccc2ccccc12,test_scaffolds
Cn1nnnc1SCC(=O)Nc1c(C#N)oc2ccccc12,test_scaffolds
NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
N#Cc1ccccc1COC(=O)c1cncc(Br)c1,test_scaffolds
CN(Cc1ccccc1)C(=O)CSc1nnnn1C,test_scaffolds
Cn1nnnc1SCC(=O)NCc1ccccc1Cl,test_scaffolds
Cc1cc(C(=O)OCC(=O)c2ccccc2)c(C)o1,test_scaffolds
O=C(COC(=O)c1ccccc1Cl)NCc1ccco1,test_scaffolds
O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(O)cc1O,test_scaffolds
CSc1ccccc1C(=O)OCC(=O)Nc1cc(C)on1,test_scaffolds
c1ccc(-c2nnc(CSc3nnc4ccccn34)o2)cc1,test_scaffolds
Cc1cc(C(=O)OCc2nnc(-c3ccccc3)o2)c2ccccc2n1,test_scaffolds
C=CCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCCCC3,test_scaffolds
O=S(=O)(c1c(F)cccc1F)N1CCc2ccccc21,test_scaffolds
Cc1c(Cl)cnc(NC(=O)COC(=O)c2cccn2C)c1Cl,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)Nc1nccs1,test_scaffolds
Cc1cc(C(=O)CSc2nc3ccccc3o2)c(C)n1C,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
CC(=O)c1ccc(NC(=O)c2c(C)noc2C)cc1,test_scaffolds
CCOc1ccc(NC(=O)c2c(C)noc2C)cc1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccccc1Cl,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cccc(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)c2c(C)noc2C)cc1Cl,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1c(C)noc1C,test_scaffolds
Cc1noc(C)c1C(=O)Nc1nc2ccccc2s1,test_scaffolds
CCOc1ccc2nc(NC(=O)c3c(C)noc3C)sc2c1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(OC(F)(F)F)cc1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cc(F)ccc1F,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(Br)cc1F,test_scaffolds
Cc1cc(NC(=O)c2c(C)noc2C)ccc1Br,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(Cl)cc1F,test_scaffolds
COc1ccc(NC(=O)c2c(C)noc2C)cc1Cl,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(OC(F)F)cc1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccccc1OC(F)F,test_scaffolds
Cc1noc(C)c1C(=O)Nc1nc2ccc(F)cc2s1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1nc2c(C)cccc2s1,test_scaffolds
NC(=O)NC(CC(=O)NCCc1ccccn1)c1ccccc1Cl,test_scaffolds
CC(=O)c1cccc(NC(=O)CNC(=O)COc2ccccc2)c1,test_scaffolds
COc1ccc2nc(SCC(=O)NCc3cccs3)[nH]c2c1,test_scaffolds
O=C(Cc1ccc2c(c1)OCCO2)N1CCN(c2ccccc2)CC1,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)C2(c3ccccc3)CC2)cc1,test_scaffolds
CC(C)C(C)(C#N)NC(=O)CSc1nc2ccccc2o1,test_scaffolds
O=C(OCc1nnc(-c2cccs2)o1)c1c(F)cccc1Cl,test_scaffolds
Cc1ccsc1C(=O)OCc1nnc(-c2cccs2)o1,test_scaffolds
CN(C)c1cccc(C(=O)OCc2nnc(-c3cccs3)o2)c1,test_scaffolds
COc1ccc2nc(SCC(=O)N(C)Cc3ccccc3)[nH]c2c1,test_scaffolds
Cc1c(C(=O)OCC(=O)NC2CC2)oc2ccccc12,test_scaffolds
O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1Cl,test_scaffolds
O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(O)cc1,test_scaffolds
O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(Cl)cc1,test_scaffolds
O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1O,test_scaffolds
COc1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1,test_scaffolds
O=C(OCc1cc(=O)n2ccsc2n1)c1cccc(Cl)c1,test_scaffolds
COc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1F,test_scaffolds
Nc1cc(Cl)ccc1C(=O)OCc1cc(=O)n2ccsc2n1,test_scaffolds
O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
COc1cccc(C(=O)OCc2cc(=O)n3ccsc3n2)c1,test_scaffolds
Cc1cc(C)n2nc(C(=O)OCc3ccccc3C#N)nc2n1,test_scaffolds
Cc1cc(C)n2nc(C(=O)OCCOc3ccccc3Cl)nc2n1,test_scaffolds
COc1ccc(-n2nnnc2SCc2ccccc2C#N)cc1,test_scaffolds
Cc1ccccc1C(=O)OCc1cc(=O)n2ccsc2n1,test_scaffolds
CN(C)c1cccc(C(=O)OCc2cc(=O)n3ccsc3n2)c1,test_scaffolds
CN(C)c1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
CCOc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
O=C(OCc1cc(=O)n2ccsc2n1)c1cccc(F)c1,test_scaffolds
O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(F)cc1F,test_scaffolds
Cc1cccc(C(=O)OCc2cc(=O)n3ccsc3n2)c1C,test_scaffolds
COc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1OC,test_scaffolds
Cc1cccc(C(=O)OCc2cc(=O)n3ccsc3n2)c1,test_scaffolds
N#Cc1ccccc1OCc1cc(=O)n2ccsc2n1,test_scaffolds
c1cc2c(cc1-c1nnc(SCC3CCCCO3)o1)OCO2,test_scaffolds
Cc1nc(OCc2cc(=O)n3ccsc3n2)c2ccccc2n1,test_scaffolds
Cc1ccc(C(=O)OC(C)C(=O)N2CCc3ccccc32)s1,test_scaffolds
CC(OC(=O)c1cccs1)C(=O)N1CCc2ccccc21,test_scaffolds
c1ccc(-c2nnc(CSc3nncn3-c3ccccc3)o2)cc1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1cccc(C#N)c1,test_scaffolds
CNc1nc(-c2ccc(OC)cc2OC)cs1,test_scaffolds
CCOc1ccc(N2CC(C(=O)Nc3ccc(C)cc3)CC2=O)cc1,test_scaffolds
CCOc1ccccc1N1CC(C(=O)Nc2ccc(C)cc2)CC1=O,test_scaffolds
Cc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1,test_scaffolds
COc1ccc(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1,test_scaffolds
CC(C)n1nc(C(=O)Nc2cccc(F)c2)c2ccccc2c1=O,test_scaffolds
CCc1cccc(C)c1NC(=O)c1nn(C(C)C)c(=O)c2ccccc12,test_scaffolds
CCc1cccc(C)c1NC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,test_scaffolds
Cc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1Cl,test_scaffolds
CCCn1nc(C(=O)Nc2ccccc2OC)c2ccccc2c1=O,test_scaffolds
CCCn1nc(C(=O)Nc2cccc(F)c2)c2ccccc2c1=O,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c1,test_scaffolds
O=C(CCCSc1ccc(Cl)cc1)Nc1nccs1,test_scaffolds
O=C(Oc1ccccc1)c1ccc(S(=O)(=O)C(F)F)cc1,test_scaffolds
Cc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c(O)c1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccccc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(F)c(Cl)c2)c1C,test_scaffolds
CSc1nnc(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)s1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)Oc2ccccc2)c1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3ccccc3)nc2n1,test_scaffolds
O=C(COC(=O)c1cc2c(s1)CCCCC2)NCc1ccco1,test_scaffolds
O=C(COC(=O)c1ccc(-n2cnnn2)cc1)NCc1ccco1,test_scaffolds
COc1cccc(CC(=O)NCc2ccc(F)cc2)c1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(F)cc2)c1C,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,test_scaffolds
CSc1nnc(SCc2nnc(-c3ccccc3)o2)s1,test_scaffolds
COc1ccc(C(=O)NC(C)(C)C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CC(C)(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(C)(C)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCCOc1ccccc1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
COC(=O)c1ccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1,test_scaffolds
Cc1ccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1C,test_scaffolds
Cc1cc(C(=O)CCC(=O)NCc2ccccc2Cl)c(C)s1,test_scaffolds
COc1ccc(CNC(=O)CCC(=O)c2cc(C)sc2C)cc1,test_scaffolds
COc1cc(CC(=O)NCc2ccc(C)cc2)cc(OC)c1OC,test_scaffolds
Cc1cc(C(=O)CCC(=O)NCc2ccc(F)cc2)c(C)s1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(C)cc2)cc1OC,test_scaffolds
COc1cccc(CC(=O)NCc2ccc(C)cc2)c1,test_scaffolds
CN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
N#Cc1ccc(COC(=O)c2cncc(Br)c2)cc1,test_scaffolds
CCOc1ccccc1-n1nnnc1SCc1ccc(C#N)cc1,test_scaffolds
Cc1cc(C)n2nc(C(=O)OCc3ccc(C#N)cc3)nc2n1,test_scaffolds
COc1ccc(-n2nnnc2SCc2ccc(C#N)cc2)cc1,test_scaffolds
COc1ccccc1CC(=O)Nc1ccc2c(c1)CCC2,test_scaffolds
O=C(Cc1ccccc1)Nc1ccc2c(c1)CCC2,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1,test_scaffolds
COc1cccc(CC(=O)Nc2ccc3c(c2)CCC3)c1,test_scaffolds
CCN(C(=O)C(C)Sc1n[nH]c(N)n1)c1ccccc1,test_scaffolds
CC(Sc1nnc(-c2ccco2)n1C)C(=O)Nc1ccccc1,test_scaffolds
CCCCCc1nnc(NC(=O)c2cccc(OC)c2)s1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(OC(F)F)cc2)s1,test_scaffolds
Cc1nnc(NC(=O)c2cccc(OC(F)F)c2)s1,test_scaffolds
Cc1nnc(NC(=O)COc2ccc(Cl)cc2C)s1,test_scaffolds
COc1ccc(OCC(=O)Nc2nnc(C)s2)cc1,test_scaffolds
Cc1nnc(NC(=O)COc2ccccc2Cl)s1,test_scaffolds
Cc1ccc(C)c(OCC(=O)Nc2nnc(C)s2)c1,test_scaffolds
Cc1ccc(C(C)C)c(OCC(=O)Nc2nnc(C)s2)c1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccc(C)cc2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccc(C#N)cc2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)COc2ccccc2C)s1,test_scaffolds
Cc1cccc2sc(NC(=O)c3ccncc3)nc12,test_scaffolds
COC(=O)c1cccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c1,test_scaffolds
COc1ccc(CC(=O)N2CCN(c3ccccc3F)CC2)cc1,test_scaffolds
O=C(NCCc1ccc2c(c1)OCCO2)c1ccc2ccccc2n1,test_scaffolds
O=C(Nc1ccccc1N1CCOCC1)C1COc2ccccc2O1,test_scaffolds
O=C(Nc1nc2ccc(F)cc2s1)c1ccncc1,test_scaffolds
COC(=O)c1ccc(OC(=O)c2cccc(S(C)(=O)=O)c2)cc1,test_scaffolds
COC(=O)c1ccc(OC(=O)c2ccncc2)cc1,test_scaffolds
COc1ccc2c(CC(=O)N3CCc4ccccc43)coc2c1,test_scaffolds
CC(C)c1ccccc1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
CC(C)n1nc(C(=O)Nc2ccc(F)cc2F)c2ccccc2c1=O,test_scaffolds
CC(=O)c1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)c2nn(C)c(=O)c3ccccc23)c(C)c1,test_scaffolds
CSc1cccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)NCc1ccccc1Cl,test_scaffolds
COc1cc(CC(=O)NCc2ccccc2Cl)cc(OC)c1OC,test_scaffolds
O=C(Cc1ccccc1F)NCc1ccccc1Cl,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)NCc1cccc(Cl)c1,test_scaffolds
O=C(OCc1cccc2ccccc12)c1ccccn1,test_scaffolds
CCc1ccc(C(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
N#CCOC(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
COc1ccc(CC(=O)NCc2cccc(Cl)c2)cc1,test_scaffolds
COc1cc(CC(=O)NCc2cccc(Cl)c2)cc(OC)c1OC,test_scaffolds
Cc1noc(C)c1C(=O)OCC(=O)NCc1ccc(Cl)cc1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)NCc2cccs2)cc1,test_scaffolds
Cc1noc(C)c1C(=O)OCC(=O)NCc1ccccc1,test_scaffolds
CSc1ccc(COC(=O)c2nc3nc(C)cc(C)n3n2)cc1,test_scaffolds
O=C(Cc1ccccc1F)NCc1cccc(Cl)c1,test_scaffolds
COc1cccc(CC(=O)NCc2cccc(Cl)c2)c1,test_scaffolds
CCSc1nnc(NC(=O)COc2ccc(C)cc2C)s1,test_scaffolds
Cc1ccc(OC(=O)c2cccc(S(C)(=O)=O)c2)cc1C,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccccc1Cc1ccccc1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cc(F)ccc3C)CC2=O)cc1,test_scaffolds
Cc1nnc(Sc2cnn(-c3ccccc3)c(=O)c2Cl)n1C,test_scaffolds
O=C1CN(c2cnn(-c3ccccc3)c(=O)c2Cl)CCN1,test_scaffolds
Cn1nc(C(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc2c1=O,test_scaffolds
COc1ccc(C)cc1NC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
CSc1cccc(NC(=O)CSc2n[nH]c(N)n2)c1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2nccnc2N)c1C,test_scaffolds
O=C(OCCCn1c(=O)[nH]c2ccccc21)c1ccccn1,test_scaffolds
Cn1cnnc1SCCCn1c(=O)[nH]c2ccccc21,test_scaffolds
CC(NC(=O)Cc1ccccc1F)c1ccccc1,test_scaffolds
O=C(OCC(=O)c1c[nH]c2ccccc12)c1ccc2ccccc2n1,test_scaffolds
CCOc1ncccc1C(=O)OCC(=O)c1c[nH]c2ccccc12,test_scaffolds
Cc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
CC(C)NC(=O)CSc1nc2ccccc2o1,test_scaffolds
COCCNC(=O)CSc1nc2ccccc2o1,test_scaffolds
CCC(C)NC(=O)CSc1nc2ccccc2o1,test_scaffolds
CCCCNC(=O)CSc1nc2ccccc2o1,test_scaffolds
CC(C)CCNC(=O)CSc1nc2ccccc2o1,test_scaffolds
CC(C)CNC(=O)CSc1nc2ccccc2o1,test_scaffolds
CCC(CC)NC(=O)CSc1nc2ccccc2o1,test_scaffolds
CCCC(C)NC(=O)CSc1nc2ccccc2o1,test_scaffolds
CCCNC(=O)CSc1nc2ccccc2o1,test_scaffolds
COc1ccc(C(C)=O)cc1CSc1nnnn1-c1ccccc1,test_scaffolds
CCC(C)NC(=O)COC(=O)c1ccc2ccccc2n1,test_scaffolds
CCCCNC(=O)COC(=O)c1ccc2ccccc2n1,test_scaffolds
CCC(CC)NC(=O)COC(=O)c1ccc2ccccc2n1,test_scaffolds
CC(=O)c1ccccc1NC(=O)COC(=O)c1sccc1C,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)NCc1cccs1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)NCc2cccs2)s1,test_scaffolds
O=c1c2ccccc2nnn1Cc1ccc(Cl)cc1,test_scaffolds
COC(=O)c1ccc(Cn2nnc3ccccc3c2=O)cc1,test_scaffolds
CC(CCc1ccccc1)NC(=O)Cn1nnc2ccccc2c1=O,test_scaffolds
Cc1ccc(C)c(Cn2nnc3ccccc3c2=O)c1,test_scaffolds
Cc1ccccc1Cn1nnc2ccccc2c1=O,test_scaffolds
O=C(CSc1ncnc2ccccc12)NCc1cccs1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,test_scaffolds
O=S(=O)(Nc1ccccc1N1CCOCC1)c1ccccc1F,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)cc1C,test_scaffolds
CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Cl)cn2)c1C,test_scaffolds
COc1ccccc1C(=O)OCC(=O)Nc1cc(C)on1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2Cl)c1C,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(Cl)cc2Cl)no1,test_scaffolds
COc1cc(SC)ccc1C(=O)OCC(=O)Nc1cc(C)on1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2C#N)c1C,test_scaffolds
COc1ccc(C2CCCN2C(=O)Nc2ccccc2)cc1OC,test_scaffolds
COc1ccc(C2CCCN2C(=O)Nc2ccc(F)cc2)cc1OC,test_scaffolds
O=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)NC1CC1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
Cc1ccc2nc(NC(=O)c3ccncc3)sc2c1,test_scaffolds
CCSc1nnc(NC(=O)COc2cccc(CC)c2)s1,test_scaffolds
CCSc1nnc(NC(=O)COc2cccc(C)c2C)s1,test_scaffolds
Cc1cccc(C)c1NC(=O)CSc1nnc(-c2ccco2)n1C,test_scaffolds
Cc1ccc(C)c(NC(=O)CSc2nnc(-c3ccco3)n2C)c1,test_scaffolds
COc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)o2)cc1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2nn(C)c(=O)c3ccccc23)c1,test_scaffolds
O=C(CSc1ccc(F)cc1)NC1CCCc2ccccc21,test_scaffolds
Cc1cccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c1C,test_scaffolds
Cc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c(C)c1,test_scaffolds
O=C(COc1ccc2ccc(=O)oc2c1)NCc1cccs1,test_scaffolds
CN(Cc1ccccc1)C(=O)COc1ccc2ccc(=O)oc2c1,test_scaffolds
COc1ccccc1CNC(=O)COc1ccc2ccc(=O)oc2c1,test_scaffolds
O=C(COc1ccc2ccc(=O)oc2c1)NCc1ccccc1,test_scaffolds
CC(NC(=O)COc1ccc2ccc(=O)oc2c1)c1ccccc1,test_scaffolds
c1ccc2sc(COc3ncnc4sccc34)nc2c1,test_scaffolds
CC1CCCCN1C(=O)COc1ncnc2sccc12,test_scaffolds
CC1CC(C)CN(C(=O)COc2ncnc3sccc23)C1,test_scaffolds
O=C(COc1ncnc2sccc12)NCCCc1ccccc1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ncnc2sccc12,test_scaffolds
O=C(COc1ncnc2sc3c(c12)CCCC3)N1CCCC1,test_scaffolds
Cc1sc2ncnc(OCC(=O)c3c[nH]c4ccccc34)c2c1C,test_scaffolds
Cc1sc2ncnc(OCC(=O)N3CCC(C)CC3)c2c1C,test_scaffolds
Cc1sc2ncnc(OCC(=O)N3C(C)CCCC3C)c2c1C,test_scaffolds
O=C(COc1ncnc2sc3c(c12)CCC3)NCc1ccco1,test_scaffolds
O=C(COc1ncnc2sc3c(c12)CCC3)N1CCCC1,test_scaffolds
COCCNC(=O)COC(=O)c1cc(C)nc2ccccc12,test_scaffolds
O=C(COc1ncnc2ccccc12)NC1CCCc2ccccc21,test_scaffolds
COCCNC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
O=C(CO)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
N#Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)o2)c1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3cccc(Cl)c3Cl)nc2n1,test_scaffolds
COc1ccc(CCC(=O)N2CCN(c3ncccn3)CC2)cc1,test_scaffolds
COc1cc(O)cc2cc3c(c(O)c12)C(=O)CC(C)(O)O3,test_scaffolds
COc1ccccc1NC(=O)CSc1ncnc2sccc12,test_scaffolds
N#Cc1ccc(NC(=O)CSc2ncnc3sccc23)cc1,test_scaffolds
CC1CC(C)CN(C(=O)CSc2nc(N)cc(N)n2)C1,test_scaffolds
CC1CCCC(C)N1C(=O)CSc1nc(N)cc(N)n1,test_scaffolds
O=C(COc1cccc(-n2cnnn2)c1)Nc1ccc(F)c(Cl)c1,test_scaffolds
CC(C)c1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1,test_scaffolds
Cc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1Cl,test_scaffolds
N#Cc1cccc(NC(=O)COc2cccc(-n3cnnn3)c2)c1,test_scaffolds
COc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c(OC)c1,test_scaffolds
Cc1cccc(NC(=O)CNC(=O)COc2ccccc2)c1C,test_scaffolds
CN(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CCOc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1,test_scaffolds
Cn1nc(C(=O)Nc2cccc(Cl)c2)c2ccccc2c1=O,test_scaffolds
Cn1nc(C(=O)Nc2cccc(F)c2)c2ccccc2c1=O,test_scaffolds
OCCCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,test_scaffolds
Cc1c(Cl)cccc1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
COc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1OC,test_scaffolds
Cn1nc(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2c1=O,test_scaffolds
Cc1cc(C)cc(NC(=O)c2nn(C)c(=O)c3ccccc23)c1,test_scaffolds
CCSc1nnc(NC(=O)COc2ccc(OC)cc2)s1,test_scaffolds
CCSc1nnc(NC(=O)COc2ccccc2OC)s1,test_scaffolds
Cn1nc(C(=O)Nc2cccc(C#N)c2)c2ccccc2c1=O,test_scaffolds
Cc1ccc(C)c(NC(=O)CN(C)C(=O)COc2cccc(F)c2)c1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)COc2ccccc2)cc1,test_scaffolds
COc1ccc(OCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1,test_scaffolds
COc1ccccc1OCC(=O)N(C)CC(=O)Nc1ccc(C)cc1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)COc2cccc(F)c2)cc1,test_scaffolds
Cn1nc(C(=O)Nc2ccc(C(N)=O)cc2)c2ccccc2c1=O,test_scaffolds
C=CCNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,test_scaffolds
Cn1nc(C(=O)Nc2cc(F)ccc2F)c2ccccc2c1=O,test_scaffolds
Cn1nc(C(=O)Nc2ccc(F)cc2F)c2ccccc2c1=O,test_scaffolds
CSc1nsc(SCC(=O)Nc2ccc(C(C)=O)cc2)n1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2c(C)noc2C)c1,test_scaffolds
CCOc1ccc(N2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,test_scaffolds
NC(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,test_scaffolds
CC(NC(=O)Cc1ccccc1)c1ccc(F)cc1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccc(F)cc2)cc1,test_scaffolds
CCOc1ccc(NC(=O)C2Oc3ccccc3NC2=O)cc1,test_scaffolds
CC(NC(=O)Cc1ccccc1F)c1ccc(F)cc1,test_scaffolds
COc1ccccc1CNC(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
COc1ccccc1CNC(=O)Cc1ccccc1Cl,test_scaffolds
COc1ccccc1CNC(=O)Cc1ccccc1OC,test_scaffolds
COc1ccccc1CNC(=O)Cc1ccc(C)c(C)c1,test_scaffolds
COc1ccccc1CNC(=O)Cc1cccc(C(F)(F)F)c1,test_scaffolds
COc1ccccc1CNC(=O)Cc1ccccc1F,test_scaffolds
COc1cccc(CC(=O)NCc2ccccc2OC)c1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2OC)c1C,test_scaffolds
COc1ccc(S(=O)(=O)NCCO)c2cccnc12,test_scaffolds
CCOc1ccc(C(C)=O)cc1Cn1nnc2ccccc2c1=O,test_scaffolds
O=c1c2ccccc2nnn1Cc1ccccc1F,test_scaffolds
O=C(Cn1nnc2ccccc2c1=O)NCCCc1ccccc1,test_scaffolds
O=c1c2ccccc2nnn1Cc1cccc(C(F)(F)F)c1,test_scaffolds
CSc1ccc(Cn2nnc3ccccc3c2=O)cc1,test_scaffolds
N#Cc1c(NC(=O)C(C(F)(F)F)C(F)(F)F)sc2c1CCC2,test_scaffolds
O=C(CSc1nnnn1-c1ccccc1)NC1CC1,test_scaffolds
O=C(COC(=O)c1ccc(Br)cc1)NCc1ccco1,test_scaffolds
O=C(NCCn1cnc2ccccc21)c1ccccc1,test_scaffolds
O=C(COC(=O)c1ccc(F)cc1)NCc1ccco1,test_scaffolds
O=C(COC(=O)c1ccc(Cl)cc1)NCc1ccco1,test_scaffolds
COc1ccc(NC(=O)COC(=O)c2ccc(C)s2)cc1Cl,test_scaffolds
Cc1ccc(C(=O)OCC(=O)N2c3ccccc3CC2C)s1,test_scaffolds
COc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,test_scaffolds
O=C(COC(=O)c1ccc(Cl)cc1Cl)NCc1ccco1,test_scaffolds
O=C(COC(=O)c1ccc(Cl)c(Cl)c1)NCc1ccco1,test_scaffolds
COc1cccc(C(=O)OCC(=O)NCc2ccco2)c1,test_scaffolds
CC(C)c1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc(F)c(F)c2)n[nH]1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc(F)cc2F)n[nH]1,test_scaffolds
Cc1cc(C)cc(NC(=O)CSc2n[nH]c(N)n2)c1,test_scaffolds
Nc1nc(SCC(=O)Nc2cccc(Cl)c2)n[nH]1,test_scaffolds
Cc1ccc(C)c(NC(=O)CSc2n[nH]c(N)n2)c1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccccc2F)n[nH]1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1ccc(F)cc1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1ccccc1F,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1ccccc1,test_scaffolds
COc1cccc(C(=O)Oc2ccc(C#N)cc2OC)c1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1ccc(C#N)cc1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1cccc(F)c1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1C,test_scaffolds
O=C1CCC2(c3ccc(Cl)c(Cl)c3)OCCCN12,test_scaffolds
O=C(Nc1ccccc1)NC(CO)Cc1ccccc1,test_scaffolds
CC1(C)OC(=O)C(OCC2CC2)=C1c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CC(=O)OCCCn1cnc2c(NC(=O)c3ccccc3)ncnc21,test_scaffolds
COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(F)cc1)C2,test_scaffolds
CC1CC(c2ccccc2)(c2ccccc2)C(=O)N1C,test_scaffolds
O=C1CC2Sc3ccccc3N=C2N1c1ccccc1,test_scaffolds
Cc1cccc(OCC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1,test_scaffolds
COc1ccccc1N1CCN(c2ncccn2)CC1,test_scaffolds
CC(C)NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
CCOC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
CCCC(=O)n1nc(-c2ccco2)nc1SC,test_scaffolds
COc1cc(O)cc2cc3c(c(O)c12)C(=O)CC(C)(O)C3,test_scaffolds
COC(=O)c1nnn(-c2nonc2N)c1CSc1ncccn1,test_scaffolds
CCOC(=O)c1nnn(-c2nonc2N)c1CSc1ncccn1,test_scaffolds
COCCNC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21,test_scaffolds
Cc1cc(C)n(-c2ncc(-c3ccccc3)nn2)n1,test_scaffolds
CC(=O)NC(C)Cc1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
O=S(=O)(NCCO)c1cccc2cccnc12,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccc(C)cc2C)cc1,test_scaffolds
CC(=O)N1c2cc(Br)ccc2NC(=O)CC1C,test_scaffolds
CCCCN1C(=O)CCN(C(C)=O)c2ccccc21,test_scaffolds
CC(=O)N1CCC(=O)N(CC(C)C)c2ccccc21,test_scaffolds
O=c1[nH]n(-c2ccc3nnc(C(F)(F)F)n3n2)c(=O)c2ccccc12,test_scaffolds
CCSc1nnc(NC(=O)CSc2nnc(C)s2)s1,test_scaffolds
O=C1CCNc2c(Br)cc(Br)cc2N1,test_scaffolds
CCOC(=O)c1c(NC(C)=O)sc2c1CCC2,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)C1CC2CCC1C2,test_scaffolds
CC(C)(C)NC(=O)C(OC(=O)c1ccco1)c1ccccc1,test_scaffolds
COc1ccc(C(OC(=O)c2ccco2)C(=O)NC(C)(C)C)cc1,test_scaffolds
CC(=O)NCCc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CC(CCc1cn(C)c2ccccc12)NC(=O)c1ccco1,test_scaffolds
NC(=O)c1nnsc1Sc1nc2ccccc2[nH]1,test_scaffolds
Cc1ccc(S(=O)(=O)N2C(=O)C(=O)c3cc(C)ccc32)cc1,test_scaffolds
CCCc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(C(C)(C)C)cc1,test_scaffolds
CCCC(=O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO,test_scaffolds
CC1(C)Oc2ccc(C#N)cc2C(n2ccccc2=O)C1O,test_scaffolds
O=c1ccn(C2OC(CO)C(O)C2(F)F)c(=O)[nH]1,test_scaffolds
C#Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,test_scaffolds
Nc1c2ncn(C3OC(CO)C(O)C3O)c2nc(=O)n1C1CC1,test_scaffolds
COC(=O)c1ccc2c(c1)ncn2-c1ccccc1,test_scaffolds
O=C(Cn1cnc2ccccc21)c1ccc(Br)cc1,test_scaffolds
O=c1[nH]c(=O)n(C2CC(F)C(CO)O2)cc1Br,test_scaffolds
O=C(NC1CCN2C(=O)CNC(=O)C2C1)c1cccs1,test_scaffolds
CC1NC(=O)C2CC(NC(=O)c3cccs3)CCN2C1=O,test_scaffolds
CC(C)CC1NC(=O)C2CC(NC(=O)c3cccs3)CCN2C1=O,test_scaffolds
C=CCNc1nc2c(s1)CC1(C)CCC3C(C)C(=O)OC3C1C2C,test_scaffolds
CC1NC(=O)C2CC(NC(=O)C3CCCCC3)CCN2C1=O,test_scaffolds
CC(C)CC1NC(=O)C2CC(NC(=O)C3CCCCC3)CCN2C1=O,test_scaffolds
CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,test_scaffolds
COC(=O)c1cc(C(=O)OC)cc(-c2nc(N)nc(N)n2)c1,test_scaffolds
Nc1ccc2c(=O)c3ccc(N)cc3n(-c3ccccc3)c2c1,test_scaffolds
Oc1c(-c2ccccn2)n(N2CCCCC2)c2ccccc12,test_scaffolds
COc1ccc(C(=O)CC2CCC(OC)CC2)cc1,test_scaffolds
CC(=O)Oc1nc(C2CCCCC2)nn1-c1ccccc1,test_scaffolds
CC12CCC(C(C(O)c3ccccc3)OC1=O)C2(C)C,test_scaffolds
COc1cc2c(-c3cncc4cc(O)c(OC)cc34)cncc2cc1O,test_scaffolds
COC(=O)C1Cc2ccccc2C(=O)C1C(=O)OC,test_scaffolds
O=C(OC1OC(=O)c2ccccc21)c1ccccc1,test_scaffolds
CC(CCc1ccco1)NC(=O)Nc1ccccc1,test_scaffolds
COc1ccc(OC(=O)c2ccccc2)cc1OC,test_scaffolds
O=C(OCc1ccc(Cl)cc1)c1cc(=O)[nH]c2ccccc12,test_scaffolds
CC1=C(Sc2nc3ccccc3[nH]2)C(=O)NC(C)(C)C1,test_scaffolds
Cc1c(Br)c(=O)oc2c3c(ccc12)OCC(=O)N3,test_scaffolds
COC(=O)C1C(O)C(=O)N(Cc2ccccc2)C1c1ccco1,test_scaffolds
COC(=O)C1C(O)C(=O)N(Cc2ccc(C)cc2)C1c1ccco1,test_scaffolds
COC(=O)C(C)(C)C1(c2ccc(OC)cc2)CCC(=O)O1,test_scaffolds
COC(=O)N(C)CC12C=CC(CC(OC(C)=O)C1)O2,test_scaffolds
COC(=O)N(C)CC12C=CC(C)(CC(OC(C)=O)C1)O2,test_scaffolds
Cn1ncc2c(-n3ncc4c(N)ncnc43)ncnc21,test_scaffolds
CC1=Nc2ccccc2C1=Cc1c(N)n2ncsc2nc1=O,test_scaffolds
CCc1cn(C2OCC(O)C2CO)c(=O)[nH]c1=O,test_scaffolds
Cc1cccc(OCCSc2ncnc3nc[nH]c23)c1,test_scaffolds
COC(=O)CCCC(=O)Nc1c2c(nc3c1CCC3)CCCC2,test_scaffolds
CCOC(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
CC(=O)c1c(Nc2ccc(C)cc2)cc(C)oc1=O,test_scaffolds
Cc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1,test_scaffolds
COc1ccc(-c2ccncc2Br)cc1,test_scaffolds
COc1cccc(-c2ccncc2Br)c1,test_scaffolds
CC(C)(C)OC(=O)Nc1cccc(C2(C)OCCO2)c1,test_scaffolds
Cc1nc2nc(N)nn2c(C)c1Cc1ccc(Cl)cc1,test_scaffolds
Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
Nc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F,test_scaffolds
COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
O=C1CNc2ccc(S(=O)(=O)N3CCCCC3)cc2N1,test_scaffolds
Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
N#CCC(=O)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
Cc1ccc(C)c(-c2csc(NC(=O)CC#N)n2)c1,test_scaffolds
COc1ccc(-c2csc(NC(=O)CC#N)n2)c(OC)c1,test_scaffolds
CCc1ccc(-c2csc(NC(=O)CC#N)n2)cc1,test_scaffolds
Cc1cc(C)c(-c2csc(NC(=O)CC#N)n2)cc1C,test_scaffolds
N#CCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
CC(C)(C)c1ccc(-c2csc(NC(=O)CC#N)n2)cc1,test_scaffolds
CCCCNc1ccc(S(=O)(=O)N2CCCC2)cc1N,test_scaffolds
CCOc1ccc(N)cc1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1c(C)n(Cc2ccccc2)c2ncnc(N)c12,test_scaffolds
Cc1nnc2n1N=C(c1ccc(Br)cc1)CS2,test_scaffolds
COc1ccc(S(=O)(=O)Nc2ccncc2)c2ccccc12,test_scaffolds
O=C(CCS(=O)(=O)c1cccs1)NCCC1=CCCCC1,test_scaffolds
CC1C(=O)OC2C1CCC1(C)CCC(=O)C(C)C21,test_scaffolds
COC(=O)CNc1c(-c2ccccn2)nc2cnccn12,test_scaffolds
Cc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)n1,test_scaffolds
CC(=O)Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1,test_scaffolds
CCn1ccnc1C(O)(c1ccccc1)c1nccn1CC,test_scaffolds
COc1cccc(C(=O)Nc2nc3ccccc3n2C)c1,test_scaffolds
CCOC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCC2,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3ccc(C#N)cc3)CC2=O)cc1,test_scaffolds
COc1ccccc1OCCSc1nc(C)cc(=O)[nH]1,test_scaffolds
CCc1nnc(NC(=O)CSc2nnc(NC(C)=O)s2)s1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3Cl)C2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)CC2Sc3ccccc3NC2=O)cc1,test_scaffolds
O=C(Nc1ncccc1O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
O=c1[nH]c2ccc(S(=O)(=O)NCc3ccco3)cc2s1,test_scaffolds
C=CCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1,test_scaffolds
O=C(NC1CC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1,test_scaffolds
C=CCOC(=O)C1=C(C)Nc2nnnn2C1c1cccnc1,test_scaffolds
Cc1ccc2c(c1)N(CC(=O)NCCCN1CCCC1=O)C(=O)CO2,test_scaffolds
O=C1CCc2cc(S(=O)(=O)NCc3ccco3)ccc2N1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1cc(-c2ccc(F)cc2)on1,test_scaffolds
N#Cc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)on2)cc1,test_scaffolds
O=C(Nc1cccc(O)c1)c1cc(-c2ccc(F)cc2)on1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1cc(-c2ccc(O)cc2)on1,test_scaffolds
O=C(NCc1ccccc1)c1cc(-c2ccc(O)cc2)on1,test_scaffolds
O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccc(O)cc2)on1,test_scaffolds
CN(C(=O)c1cc(-c2ccc(O)cc2)on1)c1ccccc1,test_scaffolds
CC(NC(=O)c1cc(-c2ccc(O)cc2)on1)c1ccccc1,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3ccc(O)cc3)on2)cc1,test_scaffolds
O=C(Nc1cc(Cl)ccc1O)c1cc(-c2ccc(O)cc2)on1,test_scaffolds
Cc1ccc(O)c(NC(=O)c2cc(-c3ccc(O)cc3)on2)c1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(O)cc2)on1,test_scaffolds
N#Cc1ccc(NC(=O)c2cc(-c3ccc(O)cc3)on2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cc(-c3ccc(O)cc3)on2)cc1,test_scaffolds
O=C(Nc1cccc(O)c1)c1cc(-c2ccc(O)cc2)on1,test_scaffolds
CSc1ccccc1NC(=O)c1cc(-c2ccc(O)cc2)on1,test_scaffolds
COc1ccc(NC(=O)c2cc(-c3ccc(O)cc3)on2)cc1OC,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cc(-c3ccc(O)cc3)on2)c1,test_scaffolds
O=C(Nc1ccc(F)cc1F)c1cc(-c2ccc(O)cc2)on1,test_scaffolds
Cc1ccc(NC(=O)c2cc(-c3ccc(O)cc3)on2)cc1,test_scaffolds
COc1ccc(NC(=O)c2cc(-c3ccc(O)cc3)on2)cc1,test_scaffolds
COc1ccc(-c2cc(C(=O)N(C)Cc3ccccc3)no2)cc1,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3ccc(OC)cc3)on2)cc1,test_scaffolds
COc1cccc(-c2cc(C(=O)N(C)Cc3ccccc3)no2)c1,test_scaffolds
COc1ccccc1-c1cc(C(=O)NCc2ccc(F)cc2)no1,test_scaffolds
COc1ccccc1-c1cc(C(=O)N2CCc3ccccc3C2)no1,test_scaffolds
COc1ccccc1-c1cc(C(=O)Nc2ccc(C(C)=O)cc2)no1,test_scaffolds
COc1ccccc1-c1cc(C(=O)Nc2cccc(O)c2)no1,test_scaffolds
COc1ccc(-c2cc(C(=O)N(C)c3ccccc3)no2)cc1OC,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3ccc(C#N)cc3)no2)cc1OC,test_scaffolds
O=C(NCc1cccs1)c1cc(-c2ccc3c(c2)OCO3)on1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1cc(-c2cccc(O)c2)on1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1cc(-c2cccc(O)c2)on1,test_scaffolds
O=C(NCc1ccccc1)c1cc(-c2cccc(O)c2)on1,test_scaffolds
O=C(NCc1ccc(Cl)cc1)c1cc(-c2cccc(O)c2)on1,test_scaffolds
CN(C(=O)c1cc(-c2cccc(O)c2)on1)c1ccccc1,test_scaffolds
CC(NC(=O)c1cc(-c2cccc(O)c2)on1)c1ccccc1,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3cccc(O)c3)on2)cc1,test_scaffolds
O=C(c1cc(-c2cccc(O)c2)on1)N1CCc2ccccc2C1,test_scaffolds
N#Cc1ccc(NC(=O)c2cc(-c3cccc(O)c3)on2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cc(-c3cccc(O)c3)on2)cc1,test_scaffolds
CSc1ccccc1NC(=O)c1cc(-c2cccc(O)c2)on1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cc(-c3cccc(O)c3)on2)c1,test_scaffolds
O=C(Nc1ccc(F)cc1F)c1cc(-c2cccc(O)c2)on1,test_scaffolds
Cc1ccc(NC(=O)c2cc(-c3cccc(O)c3)on2)cc1,test_scaffolds
COc1ccc(NC(=O)c2cc(-c3cccc(O)c3)on2)cc1,test_scaffolds
COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc(C#N)cc3)no2)c1,test_scaffolds
O=C(NCc1ccco1)c1cc(-c2ccco2)on1,test_scaffolds
O=C(NC1CCCCC1)c1cc(-c2ccco2)on1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1cc(-c2ccccc2O)on1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1cc(-c2ccccc2O)on1,test_scaffolds
O=C(NCc1ccccc1)c1cc(-c2ccccc2O)on1,test_scaffolds
CN(C(=O)c1cc(-c2ccccc2O)on1)c1ccccc1,test_scaffolds
CC(NC(=O)c1cc(-c2ccccc2O)on1)c1ccccc1,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3ccccc3O)on2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)c2cc(-c3ccccc3O)on2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3O)on2)cc1,test_scaffolds
COc1ccc(NC(=O)c2cc(-c3ccccc3O)on2)c(OC)c1,test_scaffolds
COc1ccc(NC(=O)c2cc(-c3ccccc3O)on2)cc1OC,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cc(-c3ccccc3O)on2)c1,test_scaffolds
O=C(Nc1ccc(F)cc1F)c1cc(-c2ccccc2O)on1,test_scaffolds
COc1ccc(NC(=O)c2cc(-c3ccccc3O)on2)cc1,test_scaffolds
Cc1cc(NC(=O)c2cc(C)on2)n(-c2ccccc2)n1,test_scaffolds
COc1ccc(CCNC(=O)c2cc(C3CC3)on2)cc1OC,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1noc2c1CCCC2,test_scaffolds
CC(=O)c1ccc(NC(=O)c2noc3c2CCCC3)cc1,test_scaffolds
CC(NC(=O)c1noc2c1CCCCC2)c1ccccc1,test_scaffolds
Cc1ccc(O)c(NC(=O)c2noc3c2CC(C)CC3)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2noc3c2CC(C)CC3)cc1,test_scaffolds
O=C(CN1C=NS(=O)(=O)c2ccccc21)Nc1ccccc1,test_scaffolds
Cc1ccc2cc(CCNC(=O)CCc3ccccc3)c(=O)[nH]c2c1,test_scaffolds
CC(=O)Nc1nnc(SCC(=O)Nc2nnc(C)s2)s1,test_scaffolds
Cc1cn(C2CC(O)C(COC(N)=O)O2)c(=O)[nH]c1=O,test_scaffolds
O=C(c1ccncc1)N1CCC2(CCCN(c3ncccn3)C2)CC1,test_scaffolds
CC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)CC1F,test_scaffolds
Cc1ccc(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)cc1C,test_scaffolds
c1c2c(cc3sc(N4CCOCC4)nc13)OCO2,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccccc2C)cc1OC,test_scaffolds
CCCOC(=O)Nc1sc2c(c1C(=O)OCC)CCC2,test_scaffolds
CCOC(=O)c1cc(C)n(S(=O)(=O)c2ccc(C)cc2)c1C,test_scaffolds
Cc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)nc1,test_scaffolds
O=S(=O)(NCc1cn2ccsc2n1)c1cccs1,test_scaffolds
NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O,test_scaffolds
CCOC(=O)c1c(NC(=O)C(C)C)sc2c1CCC2,test_scaffolds
CCOC(=O)c1c(NC(=O)CC)sc2c1CCC2,test_scaffolds
O=C(c1n[nH]c2c1CCCC2)N1CC2CC(C1)c1cccc(=O)n1C2,test_scaffolds
CC(=O)Nc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)cc1,test_scaffolds
COC(=O)C1=C(N)c2c(F)cccc2C1(C#N)c1cccn1C,test_scaffolds
CCCCC(=O)Nc1c2c(nc3c1CCC3)CCCC2,test_scaffolds
CCCC(=O)Nc1c2c(nc3c1CCC3)CCCC2,test_scaffolds
CCc1ccc(S(=O)(=O)NCc2cn3ccsc3n2)s1,test_scaffolds
CC(C)Cc1c(C#N)c(SCC(N)=O)nc2c1CCCC2,test_scaffolds
N#CCCC(CCC#N)C1=NCCc2ccccc21,test_scaffolds
O=C(OCC1OC2C(Oc3nc(=O)ccn32)C1O)c1ccccc1,test_scaffolds
COC(=O)CSc1cc(C(=O)c2nccn2C)c2ccccc2n1,test_scaffolds
CC(OC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,test_scaffolds
CC(=O)OCC1OC2C(Oc3nc(=O)ccn32)C1OC(C)=O,test_scaffolds
CCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1OC,test_scaffolds
COc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1OC,test_scaffolds
Cn1c(=O)c2[nH]c(-c3cccc(O)c3)nc2n(C)c1=O,test_scaffolds
COc1ccc(-c2nc3c([nH]2)c(=O)[nH]c(=O)n3C)cc1,test_scaffolds
O=C(c1cc2ncc(Br)cn2n1)N1CCCCC1,test_scaffolds
O=c1ncc(-c2ncc(C(F)(F)F)cc2Cl)c[nH]1,test_scaffolds
CCOC(=O)C1CCN(c2ncc(Cn3ccnc3)s2)CC1,test_scaffolds
Clc1ccc2nc(-c3ccc4c(c3)OCO4)cn2c1,test_scaffolds
COC(=O)c1ccc2nc(-c3ccc4c(c3)OCO4)cn2c1,test_scaffolds
O=S(=O)(NCCCn1ccnc1)c1ccccc1Cl,test_scaffolds
N#Cc1ccc(Cn2ccnc2C(=O)Nc2ccccc2)cc1,test_scaffolds
O=C(Nc1ccccc1)c1nccn1Cc1ccc(F)cc1,test_scaffolds
Cc1ccc(Cn2ccnc2C(=O)Nc2ccccc2)cc1,test_scaffolds
Cc1ccn2c(C(=C3N=C(c4ccccc4)OC3=O)N(C)C)cnc2c1,test_scaffolds
O=c1[nH]c(CS(=O)(=O)c2ccc(Cl)cc2)nc2ccccc12,test_scaffolds
COc1cc(C=Cc2nc(=O)c3ccccc3o2)ccc1O,test_scaffolds
CCCN1CC(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O,test_scaffolds
CC(C)CN1CC(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O,test_scaffolds
NC(=O)c1sc2nc(C34CC5CC(CC(C5)C3)C4)ccc2c1N,test_scaffolds
O=C(Nc1nc2ccc(Cl)cc2s1)c1ccco1,test_scaffolds
Cc1ccc2cc(CCNC(=O)CCc3ccccc3)c(=O)[nH]c2c1C,test_scaffolds
Cc1csc2nc(CNS(=O)(=O)c3cccs3)cn12,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)cc1,test_scaffolds
O=C(Cc1coc(-c2ccc(F)cc2)n1)N1CCOCC1,test_scaffolds
CCc1c(C(=O)NCc2ccccc2Cl)[nH]c(C)c1C(C)=O,test_scaffolds
Cc1ccc(CNc2nc3ccccc3n3nnnc23)cc1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CCn1cccc1,test_scaffolds
Cc1nc2ncnn2c(C)c1CCC(=O)N1CCOCC1,test_scaffolds
[H]N=c1c(C#N)c(C(F)(F)F)nc2sc3ccccc3n12,test_scaffolds
CCCOC(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
CCC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1OC,test_scaffolds
c1ccc(-c2cc(-c3nnc4sc(-c5ccccn5)nn34)[nH]n2)cc1,test_scaffolds
CCC(=O)Nc1sc2c(c1C(=O)OC)C(C(=O)OC)CC2,test_scaffolds
CCCC(=O)Nc1sc2c(c1C(=O)OC)CCC2,test_scaffolds
COC(=O)c1c(NC(=O)C(C)C)sc2c1CCC2,test_scaffolds
FC(F)(F)c1nnc2n1N=C(c1ccc(Cl)cc1)CS2,test_scaffolds
Cc1cccc2cc(COC(=O)c3ccco3)c(=O)[nH]c12,test_scaffolds
N#CCc1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
Cc1ccc2c(c1)C(O)C(O)C(C)N2C(=O)c1ccccc1,test_scaffolds
Cc1cc(=O)oc2cc(OCC(=O)NCc3ccccc3)ccc12,test_scaffolds
COc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,test_scaffolds
OC1C(=Cc2ccccc2F)COc2ccccc21,test_scaffolds
C#CCOc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,test_scaffolds
Cc1ccc(Oc2ncc(Cn3cccn3)s2)cc1,test_scaffolds
CCOCCOc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,test_scaffolds
Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(OCCO)n1,test_scaffolds
COC(=O)CC1COc2ccccc2N1Cc1ccccc1,test_scaffolds
CCOc1nc(-c2ccc3c(c2)OCO3)ccc1C#N,test_scaffolds
COc1ccc(CCn2c(=O)oc3ccc(N)cc3c2=O)cc1OC,test_scaffolds
CC(=O)c1ccc(N2CCC(C(=O)NCc3ccccc3)CC2)cc1,test_scaffolds
COC(=O)c1sc2nc(C(F)(F)F)ccc2c1N,test_scaffolds
CNC(=O)c1ccccc1-c1cn(C)c2ccccc2c1=O,test_scaffolds
Clc1ccc(Oc2cnns2)c2ncccc12,test_scaffolds
Fc1ccc(N2CCN(c3ncccn3)CC2)cc1,test_scaffolds
Nc1ccccc1S(=O)(=O)NCCCCc1ccccc1,test_scaffolds
N#CC(Nc1ccc(C(F)(F)F)cc1)c1ccco1,test_scaffolds
O=S(=O)(NCc1ccc(-n2cccc2)cc1)c1ccccc1,test_scaffolds
COc1cccc(-n2cccc2)c1CNC(=O)c1ccc(C#N)cc1,test_scaffolds
CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCC(C)O,test_scaffolds
Cc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)cc1,test_scaffolds
O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccccn1,test_scaffolds
Cc1ccc(-c2noc(CCC(=O)Nc3cc(C)ccn3)n2)cc1,test_scaffolds
Cc1ccc(-c2noc(CCC(=O)Nc3ccc(C)cn3)n2)cc1,test_scaffolds
Cc1nc2ccccc2c2oc(C(=O)NCc3ccccn3)cc12,test_scaffolds
Cc1cc(Nc2cccc(C(F)(F)F)c2)n2nc(C)nc2n1,test_scaffolds
O=C(CNc1ccc(Oc2ccccc2)cc1)N1CCOCC1,test_scaffolds
O=C(Nc1nc(-c2cccnc2)cs1)c1ccc2ncsc2c1,test_scaffolds
CCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,test_scaffolds
Cn1cc(SCC(=O)NCc2ccccc2)c2ccccc21,test_scaffolds
Cn1cc(SCC(=O)NCc2ccc(F)cc2)c2ccccc21,test_scaffolds
CCn1cc(SCC(=O)NCc2ccccc2)c2ccccc21,test_scaffolds
NC(=O)CSc1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
NC(=O)CSc1cn(Cc2cccc(F)c2)c2ccccc12,test_scaffolds
NC(=O)CSc1cn(Cc2ccc(F)cc2)c2ccccc12,test_scaffolds
Cc1ccccc1Cn1cc(SCC(N)=O)c2ccccc21,test_scaffolds
CSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)o1,test_scaffolds
O=C(c1snnc1-c1ccccc1)N1CCCCC1,test_scaffolds
C=CCNC(=O)c1cccn1-c1ccsc1C(=O)OC,test_scaffolds
CNC(=O)c1cccn1-c1ccsc1C(=O)OC,test_scaffolds
Cc1cccc(Cn2cc(SCC(N)=O)c3ccccc32)c1,test_scaffolds
Cc1ccc(Cn2cc(SCC(N)=O)c3ccccc32)cc1,test_scaffolds
Cc1cc2cc(CNC(=O)c3cc4ccccc4oc3=O)ccc2n1C,test_scaffolds
Cc1nc(SCc2cccnc2)c2c(=O)n(C)c(=O)n(C)c2n1,test_scaffolds
Cc1ccc(Cn2nnc3c(SCc4cccnc4)ncnc32)cc1,test_scaffolds
O=S(=O)(c1ccc2oc3ccccc3c2c1)N1CCOCC1,test_scaffolds
CC(=O)Nc1nc(-c2ccccc2)c(C(C)=O)s1,test_scaffolds
CCC(=O)Nc1nc(-c2ccccc2)c(C(C)=O)s1,test_scaffolds
CC(=O)c1sc(NC(=O)c2ccc3ccccc3c2)nc1C,test_scaffolds
COc1ccc(-c2csc(NC(=O)C(C)C)n2)cc1OC,test_scaffolds
O=c1cc(-c2ccc3c(c2)OCCO3)oc2ccc(F)cc12,test_scaffolds
CCOC(=O)c1c(NC(=O)COC)sc2c1CCC2,test_scaffolds
O=C(Nc1nc2c(Cl)cccc2s1)C1CC1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(OC)cc2OC)s1,test_scaffolds
CCSc1nnc(NC(=O)c2cc(C)cc(C)c2)s1,test_scaffolds
CCSc1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1,test_scaffolds
CCSc1nnc(NC(=O)c2cccc(Cl)c2)s1,test_scaffolds
Cc1nnc(NC(=O)c2c(F)cccc2F)s1,test_scaffolds
CCc1nnc(NC(=O)c2c(F)cccc2F)s1,test_scaffolds
Cc1nn(CC2CC2)c(=O)n1-c1cccc(Cl)c1,test_scaffolds
Cc1nn(CC2CC2)c(=O)n1-c1ccc(Cl)cc1,test_scaffolds
COc1cccc(-n2c(C)nn(CC3CC3)c2=O)c1,test_scaffolds
Cc1nn(CC2CC2)c(=O)n1-c1ccc(OCc2ccccc2)cc1,test_scaffolds
COC(=O)c1cn(-c2nc(C)c3c(n2)CCC3)nn1,test_scaffolds
Cc1nc(-n2nnc(CO)c2CO)nc2c1CCC2,test_scaffolds
O=C(COc1ccccc1)Nc1nc(-c2cccs2)cs1,test_scaffolds
Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)NCC2CCCO2)cc1N1CCCC1=O,test_scaffolds
Cn1c(=O)cc(OCC(=O)NC2CCCCC2)c2ccccc21,test_scaffolds
Cc1nc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cs1,test_scaffolds
COC(=O)c1cc2ccsc2n1CC(=O)N(C)c1ccccc1,test_scaffolds
CCOC(=O)CSc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
CCOC(=O)CSc1nnc(NC(=O)c2ccccc2C)s1,test_scaffolds
CCOC(=O)CSc1nnc(NC(=O)c2cccc(C)c2)s1,test_scaffolds
CCOC(=O)CSc1nnc(NC(=O)c2ccc(C)cc2)s1,test_scaffolds
CCOC(=O)CSc1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
CCOC(=O)CSc1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
CCOC(=O)CSc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
CC(=O)Nc1ccc2nc(NC(=O)CCc3ccccc3)sc2c1,test_scaffolds
CC(=O)Nc1nonc1NC(=O)CSc1ncn[nH]1,test_scaffolds
O=C(CSc1nc(-c2ccncc2)n[nH]1)Nc1ccccn1,test_scaffolds
Cc1nnc(NC(=O)c2ccccc2C(F)(F)F)s1,test_scaffolds
Cc1nnc(NC(=O)c2cc(Br)ccc2Cl)s1,test_scaffolds
CCc1nnc(NC(=O)c2c(F)cccc2Cl)s1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(OC)c2OC)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2C(F)(F)F)s1,test_scaffolds
CCSc1nnc(NC(=O)c2c(F)cccc2Cl)s1,test_scaffolds
CCSc1nnc(NC(=O)c2cccc(OC)c2OC)s1,test_scaffolds
CCSc1nnc(NC(=O)c2ccccc2C(F)(F)F)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2c(F)cccc2Cl)s1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1OC,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccccc2C(F)(F)F)s1,test_scaffolds
CCCSc1nnc(NC(=O)c2c(OC)cccc2OC)s1,test_scaffolds
COc1ccc(Cl)cc1C(=O)Nc1nnc(SC)s1,test_scaffolds
CSc1nnc(NC(=O)c2ccccc2C(F)(F)F)s1,test_scaffolds
COc1cccc(OC)c1C(=O)Nc1nnc(SC)s1,test_scaffolds
COC(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
Cc1coc2cc3oc(=O)c(CC(=O)NC4CC4)c(C)c3cc12,test_scaffolds
COc1ccc(-c2cc3ccc(O)cc3oc2=O)c(OC)c1,test_scaffolds
COc1ccc(OC)c(-c2cc3ccc(O)cc3oc2=O)c1,test_scaffolds
Cc1oc2cc3oc(=O)c(CC(=O)NC4CC4)c(C)c3cc2c1C,test_scaffolds
COc1ccc(OC)c(-c2cc3ccc(OC(C)=O)cc3oc2=O)c1,test_scaffolds
COc1ccc(-c2cc3ccc(OC(C)=O)cc3oc2=O)c(OC)c1,test_scaffolds
Cc1c(CC(=O)NCc2ccco2)c(=O)oc2c(C)c(O)ccc12,test_scaffolds
Cc1coc2c(C)c3oc(=O)c(CC(=O)NC4CC4)c(C)c3cc12,test_scaffolds
Cc1c(CC(=O)NCc2ccco2)c(=O)oc2cc(O)ccc12,test_scaffolds
CSc1nnc(NC(=O)c2ccccc2C)s1,test_scaffolds
Cc1ccccc1C(=O)Nc1nnc(SC(C)C)s1,test_scaffolds
CSc1nnc(NC(=O)c2ccccc2Br)s1,test_scaffolds
CSc1nnc(NC(=O)c2cccc(Cl)c2)s1,test_scaffolds
CSc1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
CSc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
CC(C)Sc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(SC)s2)c1,test_scaffolds
CCCSc1nnc(NC(=O)c2cccc(OC)c2)s1,test_scaffolds
CSc1nnc(NC(=O)c2cccc(C(F)(F)F)c2)s1,test_scaffolds
CSc1nnc(NC(=O)c2ccc(C)c(C)c2)s1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2nnc(SC)s2)c1,test_scaffolds
CCCSc1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(SC)s2)cc1OC,test_scaffolds
COc1cc(C(=O)Nc2nnc(SC)s2)cc(OC)c1OC,test_scaffolds
CSc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
CCCSc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
CC(C)Sc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
COc1ccccc1-c1nnc(NC(=O)Cc2cccs2)s1,test_scaffolds
CCOc1ccccc1C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
COc1ccc2c(C)c(CC(=O)NCc3ccco3)c(=O)oc2c1,test_scaffolds
Cc1cccc(C)c1-n1c(C)nn(CC2CC2)c1=O,test_scaffolds
COc1ccc(NC(=O)c2ccc(Oc3ncccn3)cc2)cc1,test_scaffolds
Cc1cc(NC(=O)CSc2c[nH]c3ccccc23)no1,test_scaffolds
COc1ccc(-n2c(C)nn(CC3CC3)c2=O)cc1,test_scaffolds
COc1ccc(-n2c(C)nn(CC3CC3)c2=O)c(OC)c1,test_scaffolds
Cc1nn(CC2CC2)c(=O)n1-c1cccc(C(F)(F)F)c1,test_scaffolds
Cc1c(CCO)c(=O)[nH]n1S(=O)(=O)c1cccc2cccnc12,test_scaffolds
CC1(C(=O)NCc2ccc(F)cc2)Oc2ccccc2NC1=O,test_scaffolds
CS(=O)(=O)c1ccc(-c2csc(-c3ccccc3)n2)cc1,test_scaffolds
O=C(c1cc(Br)c[nH]1)N1CCOCC1,test_scaffolds
COC(=O)c1nnn(-c2nc(C)cc(C)n2)c1C(=O)OC,test_scaffolds
COC(=O)c1scc(C#N)c1-n1c(C)ccc1C,test_scaffolds
O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(-n2cccn2)nc1,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)NCCc1ccc(O)cc1,test_scaffolds
C=CCNC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1,test_scaffolds
CCCNC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1,test_scaffolds
CC(C)NC(=O)c1cc2c(C(F)(F)F)nn(C)c2s1,test_scaffolds
CC1CCc2c(sc3c2C(=O)NC(c2ccccn2)N3)C1,test_scaffolds
CC1CCc2c(sc3c2C(=O)NC(c2ccncc2)N3)C1,test_scaffolds
CC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(O)cc3)n2)s1,test_scaffolds
CC(c1ccccc1)n1cc(C(=O)NCc2cccnc2)nn1,test_scaffolds
O=C(CCCOc1ccccc1)Nc1ccncc1,test_scaffolds
Cc1ccc(C(C)n2cc(C(=O)NCc3cccnc3)nn2)cc1,test_scaffolds
CCCCOc1cccc(C(=O)Nc2nnc(CC)s2)c1,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(Cl)c(C)c2)s1,test_scaffolds
Cc1cccc(C=c2sc3nc4ccccc4n3c2=O)n1,test_scaffolds
OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl,test_scaffolds
CCOc1ccc(NC(=O)CCn2cccc2)cc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cccs2)cc1,test_scaffolds
CCCNC(=O)Cn1cccc1C(=O)c1ccccc1,test_scaffolds
Cc1ccccc1Cn1cnc2c(cnn2C(C)(C)C)c1=O,test_scaffolds
COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2,test_scaffolds
O=C(Cn1ncn2cccc2c1=O)N1CCCCC1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Cn2cc3c(n2)CCCC3)cc1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
CCn1c(=O)cc(OCC(=O)NC2CCCCC2)c2ccccc21,test_scaffolds
O=S(=O)(Nc1ccc2nc(-c3ccco3)[nH]c2c1)c1ccccc1,test_scaffolds
CC(=O)Nc1ccc2[nH]c(-c3ccccn3)nc2c1,test_scaffolds
Cc1ccc2nc(C3CCN(C(=O)c4ccco4)CC3)[nH]c2c1,test_scaffolds
COc1ccc(S(=O)(=O)n2nnc3ccccc32)c(C)c1,test_scaffolds
COc1cc(S(=O)(=O)n2nnc3ccccc32)ccc1Cl,test_scaffolds
COc1cc(C)c(C)cc1S(=O)(=O)n1nnc2ccccc21,test_scaffolds
O=C1C(=O)N(S(=O)(=O)c2ccc(F)cc2)c2ccccc21,test_scaffolds
CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1C#N,test_scaffolds
COC(=O)c1cccn1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
CC(C)(C)c1nnc(NC(=O)COc2ccc(F)cc2)s1,test_scaffolds
COC(=O)C1(Cc2ccc(Cl)cc2)CCCC1=O,test_scaffolds
CC(C)(C)c1nnc(NC(=O)c2ccc(F)cc2F)s1,test_scaffolds
CSc1nccc(NC(=O)c2cccc(Br)c2)n1,test_scaffolds
CSc1nccc(NC(=O)c2cccc(C(F)(F)F)c2)n1,test_scaffolds
O=C(Nc1nnc(-c2ccco2)o1)c1ccc2ccccc2c1,test_scaffolds
O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1ccco1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(-c3ccccn3)o2)c1,test_scaffolds
CCCCOc1ccc(C(=O)Nc2nnc(-c3ccccn3)o2)cc1,test_scaffolds
N#Cc1ccc(C(=O)Nc2nnc(-c3ccccn3)o2)cc1,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(-c3ccccn3)o2)cc1,test_scaffolds
CC1(C)COCN1S(=O)(=O)c1ccccc1C(F)(F)F,test_scaffolds
Cc1ccc(S(=O)(=O)N2COCC2(C)C)cc1,test_scaffolds
COc1ccc(CNC(=O)C(OC(C)=O)c2c(F)cccc2F)cc1,test_scaffolds
CCCCOc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
CCCC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccccc1,test_scaffolds
CC(C)NC(=O)C(C)n1cccc1C(=O)c1ccccc1,test_scaffolds
CCc1ccc(S(=O)(=O)NCc2csc(C)n2)s1,test_scaffolds
Cc1ccc(NC(=O)CCn2cccc2)cc1Cl,test_scaffolds
Cc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1,test_scaffolds
Cc1c(CCC#N)c(-n2ccnc2C)n2c(nc3ccccc32)c1C#N,test_scaffolds
CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3)n2)s1,test_scaffolds
CSc1ccccc1NC(=O)CCn1c(=O)sc2ccccc21,test_scaffolds
Cc1ncoc1C(=O)Nc1ccccc1-c1ccccc1,test_scaffolds
CC(C)(C)n1ncc2c(=O)n(Cc3c(F)cccc3Cl)cnc21,test_scaffolds
O=C(CCc1ccccc1)OCC(=O)c1ccc(F)cc1,test_scaffolds
O=C(Nc1ccccc1Cl)c1cnc2sccn2c1=O,test_scaffolds
N#Cc1ccccc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
O=C(Nc1cc(F)ccc1F)c1cnc2sccn2c1=O,test_scaffolds
Cc1c(Cl)cccc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
Cc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1F,test_scaffolds
Cc1csc2ncc(C(=O)N(C)c3ccccc3)c(=O)n12,test_scaffolds
CCN(C(=O)c1cnc2scc(C)n2c1=O)c1ccccc1,test_scaffolds
CCN(C(=O)c1cnc2scc(C)n2c1=O)c1ccccc1C,test_scaffolds
Cc1csc2ncc(C(=O)Nc3ccccc3)c(=O)n12,test_scaffolds
Cc1cccc(NC(=O)c2cnc3scc(C)n3c2=O)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1,test_scaffolds
CCc1ccccc1NC(=O)c1cnc2scc(C)n2c1=O,test_scaffolds
CCc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1,test_scaffolds
Cc1csc2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(=O)n12,test_scaffolds
Cc1csc2ncc(C(=O)Nc3ccccc3F)c(=O)n12,test_scaffolds
Cc1csc2ncc(C(=O)Nc3cccc(F)c3)c(=O)n12,test_scaffolds
Cc1csc2ncc(C(=O)Nc3ccc(F)cc3)c(=O)n12,test_scaffolds
Cc1csc2ncc(C(=O)Nc3ccccc3Cl)c(=O)n12,test_scaffolds
Cc1csc2ncc(C(=O)Nc3cccc(Cl)c3)c(=O)n12,test_scaffolds
Cc1csc2ncc(C(=O)Nc3ccc(Cl)cc3)c(=O)n12,test_scaffolds
COc1ccccc1NC(=O)c1cnc2scc(C)n2c1=O,test_scaffolds
COc1cccc(NC(=O)c2cnc3scc(C)n3c2=O)c1,test_scaffolds
COc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1,test_scaffolds
CCOc1ccccc1NC(=O)c1cnc2scc(C)n2c1=O,test_scaffolds
CCOc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1,test_scaffolds
CSc1ccccc1NC(=O)c1cnc2scc(C)n2c1=O,test_scaffolds
Cc1csc2ncc(C(=O)Nc3ccccc3C#N)c(=O)n12,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cnc3scc(C)n3c2=O)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1cnc2scc(C)n2c1=O,test_scaffolds
Cc1csc2ncc(C(=O)Nc3cccc4ccccc34)c(=O)n12,test_scaffolds
Cc1csc2ncc(C(=O)Nc3ccc(F)cc3F)c(=O)n12,test_scaffolds
Cc1csc2ncc(C(=O)Nc3cc(F)ccc3F)c(=O)n12,test_scaffolds
Cc1csc2ncc(C(=O)Nc3ccc(F)c(Cl)c3)c(=O)n12,test_scaffolds
Cc1cccc(NC(=O)c2cnc3scc(C)n3c2=O)c1C,test_scaffolds
Cc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cnc3scc(C)n3c2=O)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1C,test_scaffolds
Cc1cccc(C)c1NC(=O)c1cnc2scc(C)n2c1=O,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cnc3scc(C)n3c2=O)c1,test_scaffolds
COc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)c(OC)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cnc3scc(C)n3c2=O)c1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)c1cnc2scc(C)n2c1=O,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)c1cnc2scc(C)n2c1=O,test_scaffolds
Cc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1Cl,test_scaffolds
Cc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1F,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1cnc2scc(C)n2c1=O,test_scaffolds
COc1ccc(C)cc1NC(=O)c1cnc2scc(C)n2c1=O,test_scaffolds
Cc1cc(C)c(NC(=O)c2cnc3scc(C)n3c2=O)c(C)c1,test_scaffolds
O=C(CCn1c(=O)sc2ccccc21)Nc1ccccc1F,test_scaffolds
C=CCNC(=O)CSc1nc2cc(C)ccc2cc1C#N,test_scaffolds
COCCOC(=O)CSc1nc2cc(C)ccc2cc1C#N,test_scaffolds
COCCOC(=O)CSc1nc2ccc(C)cc2cc1C#N,test_scaffolds
CCCSc1nc2ccc(OC)cc2cc1C#N,test_scaffolds
C=CCSc1nc2ccc(OC)cc2cc1C#N,test_scaffolds
C=CCSc1nnc(Cn2cnc3ccccc32)n1C,test_scaffolds
COc1cccc(NC(=O)CSc2nncn2-c2ccccn2)c1,test_scaffolds
O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(Cl)c1,test_scaffolds
COc1ccc(NC(=O)c2c(C)oc3ccc(O)cc23)cc1Cl,test_scaffolds
Cc1cc2cc(CNC(=O)c3cc4ccccc4oc3=O)ccc2[nH]1,test_scaffolds
O=C(Nc1nc(-c2ccncc2)cs1)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1nc(C)c(-c2csc(Nc3cccc(O)c3)n2)s1,test_scaffolds
O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NC1CCCC1,test_scaffolds
COC(=O)C(=C1Oc2c(c(=O)oc3ccccc23)S1)C(F)(F)F,test_scaffolds
CC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O,test_scaffolds
O=C(CCn1cccc1)Nc1cc(F)ccc1F,test_scaffolds
COc1cc(Cl)ccc1S(=O)(=O)n1nnc2ccccc21,test_scaffolds
Cc1ccc(C)c(Cn2cnc3c(cnn3C(C)(C)C)c2=O)c1,test_scaffolds
Cc1cn2c(nc1=O)OC1C(O)C(COC(=O)c3ccccc3)OC12,test_scaffolds
COc1ccc(OC)c(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1,test_scaffolds
COC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
CC(C)NC(=O)C1CCCN(S(=O)(=O)N2CCCCCC2)C1,test_scaffolds
Cc1cc(C)c(C2=NCCN=C(C(F)(F)F)C2)c(=O)[nH]1,test_scaffolds
c1ccc(-c2nnc(SCc3cn4cccnc4n3)o2)cc1,test_scaffolds
OCc1cnc(SCc2cccc(F)c2)n1Cc1ccco1,test_scaffolds
CC1=C(C(=O)OCC(C)C)C2(O)C(=O)c3ccccc3C2(O)N1,test_scaffolds
CCCC(=O)Nc1sc2c(c1C(=O)OC)C(C(=O)OC)CC2,test_scaffolds
COC(=O)c1c(NC(=O)C(C)(C)C)sc2c1C(C(=O)OC)CC2,test_scaffolds
CCC(=O)Nc1sc2c(c1C(=O)OC)CCC2,test_scaffolds
COc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)cc1OC,test_scaffolds
NC(=O)Cn1nnc2cc3nc4ccccc4nc3cc21,test_scaffolds
Cc1cccc(OCC(=O)Nc2nnc(C)s2)c1,test_scaffolds
CCCCn1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O,test_scaffolds
Cc1ccc(CNC(=O)COC(=O)c2c(C)noc2C)cc1,test_scaffolds
O=C(CSc1ncnc2ccccc12)N1CCCC1,test_scaffolds
Cc1csc(NC(=O)CSc2ncnc3ccccc23)n1,test_scaffolds
O=C(NCc1cccc(CNC(=O)C2CCCO2)c1)C1CCCO1,test_scaffolds
CN(C(=O)c1ccnn1C)C12CC3CC(CC(C3)C1)C2,test_scaffolds
O=C(CCC(=O)c1cccs1)OCc1nc2ccccc2s1,test_scaffolds
CC(C)(C)n1ncc2c(=O)n(Cc3ccccc3)cnc21,test_scaffolds
Cc1cccc(Cn2cnc3c(cnn3C(C)(C)C)c2=O)c1,test_scaffolds
CC(C)(C)n1ncc2c(=O)n(Cc3ccccc3Cl)cnc21,test_scaffolds
CC(C)(C)n1ncc2c(=O)n(Cc3ccccc3F)cnc21,test_scaffolds
CCn1nnnc1SCC(=O)NCc1ccco1,test_scaffolds
Cc1nc(CNS(=O)(=O)c2cccs2)cs1,test_scaffolds
CCC(=O)N(CCOC)c1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COCCCN(C(C)=O)c1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
NC(=O)c1ccc(NC(=O)CCn2c(=O)sc3ccccc32)cc1,test_scaffolds
COC(=O)c1sc(-c2ccccc2)cc1NC(C)=O,test_scaffolds
NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2ccccc21,test_scaffolds
N#Cc1cnc2c(-c3ccc(Cl)cc3)cnn2c1N,test_scaffolds
Cc1cccc(NC(=O)CS(=O)(=O)c2ccc3ccccc3c2)c1,test_scaffolds
Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCc2ccccc21,test_scaffolds
CCn1nccc1C(=O)N(C)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CC(C)(C)CC(=O)Nc1sc2c(c1C#N)CCC2,test_scaffolds
CC(=O)Oc1ccccc1C=Cc1nc(=O)c2ccccc2o1,test_scaffolds
COCCCNc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
N#Cc1ccccc1CSc1nnc(C2CC2)n1-c1ccccc1,test_scaffolds
N#Cc1cccc(CSc2nnc(C3CC3)n2-c2ccccc2)c1,test_scaffolds
CCC(=O)N(CCOC)c1nc(-c2ccccc2)cs1,test_scaffolds
COCCCN(C(C)=O)c1nc(-c2ccccc2)cs1,test_scaffolds
CN(C)S(=O)(=O)Nc1cnc2ccccc2c1,test_scaffolds
Cc1cc(SCC(=O)N(C)C)nc2ccccc12,test_scaffolds
CCN(C(=O)CN1C=NS(=O)(=O)c2ccccc21)c1ccccc1,test_scaffolds
COc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c(OC)c1,test_scaffolds
COC(=O)c1c(NC(C)=O)sc2c1C(C(=O)OC)CC2,test_scaffolds
COC(=O)c1c(NC(=O)C(C)C)sc2c1C(C(=O)OC)CC2,test_scaffolds
COC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCC2,test_scaffolds
COc1ccccc1OCC(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
O=C(COC(=O)c1ccco1)Nc1ccc2c(c1)OCCO2,test_scaffolds
CSc1ncc(Cl)c(C(=O)NCc2ccc3c(c2)OCO3)n1,test_scaffolds
Nc1nc2nonc2nc1NC1C2CC3CC(C2)CC1C3,test_scaffolds
O=C(Nc1nccs1)C1C2CC3OC(=O)C1C3C2,test_scaffolds
COCC(=O)Nc1sc2c(c1C(=O)OC)C(C(=O)OC)CC2,test_scaffolds
COC(=O)C1(C(O)C(=O)c2ccc(C)cc2C)CCCCC1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(OC)c(OC)c2)c(C(N)=O)n1,test_scaffolds
O=C(c1ccco1)N1CCN(c2ncnc3c2oc2ccccc23)CC1,test_scaffolds
COc1c(S(=O)(=O)N2CCCC2)ccc(Cl)c1Cl,test_scaffolds
CCCCC(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
CCOC(=O)c1c(NC(=O)OC)sc2c1CCC2,test_scaffolds
CCC(C)N(Cc1cccc(OS(C)(=O)=O)c1)C(=O)C1CC1,test_scaffolds
CCOC(=O)CNC(=O)CSc1nc2c(C)cccc2cc1C,test_scaffolds
CCOC(=O)CNC(=O)CSc1nc2c(C)cc(C)cc2cc1C,test_scaffolds
O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1,test_scaffolds
CC1CCN(C(=O)COc2ccc(F)cc2)CC1,test_scaffolds
CCOC(=O)c1sc(-c2ccc(OC)c(OC)c2)cc1N,test_scaffolds
CCOC(=O)c1sc(-c2cc(OC)c(OC)c(OC)c2)cc1N,test_scaffolds
Cc1nc(SCC(=O)NC(C)c2cccs2)c2ccccc2n1,test_scaffolds
Cc1nc(SCC(=O)NCc2cccs2)c2ccccc2n1,test_scaffolds
CC(C)CCn1c(N2CC(C)CC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
Cn1c(=O)cc(N2CCOCC2)n(Cc2ccccc2)c1=O,test_scaffolds
c1ccc(Cn2nnc3c(SCc4cccnc4)ncnc32)cc1,test_scaffolds
O=c1ccc(=O)n(-c2ccc(Cl)cc2Cl)[nH]1,test_scaffolds
O=c1ccc(=O)n(-c2cccc(Cl)c2Cl)[nH]1,test_scaffolds
O=c1ccc(=O)n(-c2ccc(Cl)c(Cl)c2)[nH]1,test_scaffolds
O=c1ccc(=O)n(-c2ccc(F)cc2Br)[nH]1,test_scaffolds
O=c1ccc(=O)n(-c2ccc(Br)cc2F)[nH]1,test_scaffolds
O=c1ccc(=O)n(-c2cc(C(F)(F)F)ccc2Cl)[nH]1,test_scaffolds
CC(=O)Nc1ccc2nc(C(F)(F)F)ccc2c1,test_scaffolds
CCOC(=O)c1sc(-c2ccc(N(C)C)cc2)cc1N,test_scaffolds
COC(=O)c1cc2c(Br)cc3c(c2[nH]1)OCO3,test_scaffolds
Nc1cc(-c2cccc(OCc3ccccc3)c2)n[nH]1,test_scaffolds
COC(=O)c1ccc(CNc2ccccc2OC)o1,test_scaffolds
O=C(c1ccco1)N1CCC2(CCCN(c3ncccn3)C2)CC1,test_scaffolds
Cc1nc(SCC(=O)NC2CCC(C)CC2)c2ccccc2n1,test_scaffolds
Cc1nc(SCC(=O)NC2(C#N)CCCCC2)c2ccccc2n1,test_scaffolds
Cc1nc(SCC(=O)N(C)Cc2cccs2)c2ccccc2n1,test_scaffolds
COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCc2ccccc21,test_scaffolds
Cc1nc(SCC(=O)NCCc2ccccc2)c2ccccc2n1,test_scaffolds
Cc1nc(SCC(=O)NC2CCCCC2)c2ccccc2n1,test_scaffolds
COCc1nnc(NC(=O)c2ccccc2C)s1,test_scaffolds
CC(C)c1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
Nc1ccc2c(c1)C(O)n1nc(C(F)(F)F)nc1S2,test_scaffolds
Nc1cccc(-c2nc(-c3ccc(O)cc3O)cs2)c1,test_scaffolds
COc1ccc(-c2csc(-c3cccc(N)c3)n2)cc1OC,test_scaffolds
Cc1cc(C(F)(F)F)nc2sc(C#N)c(N)c12,test_scaffolds
CCOC(=O)c1sc(=O)[nH]c1-c1ccncc1,test_scaffolds
Nc1cccc(-c2nc(-c3cccnc3)cs2)c1,test_scaffolds
CN(C)C(=O)CSc1nc2ccccc2c2nc3ccccc3n12,test_scaffolds
CNC(=O)CSc1nc2ccccc2c2nc3ccccc3n12,test_scaffolds
CC(Sc1nc2ccccc2c2nc3ccccc3n12)C(N)=O,test_scaffolds
CC=CCn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
O=C(OCC(=O)N1CCCCC1)c1ccccc1NCc1ccco1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)C(C)(C)C)c2)cs1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
O=c1[nH]c2ccccc2nc1C=Cc1ccc2ncccc2c1,test_scaffolds
O=S(=O)(NCCc1cn2ccsc2n1)c1cccs1,test_scaffolds
CCc1ccc(S(=O)(=O)NCCc2cn3ccsc3n2)s1,test_scaffolds
Cc1csc2nc(CCNS(=O)(=O)c3cccs3)cn12,test_scaffolds
Clc1cc2c(cc1CSc1ncnc3nc[nH]c13)OCO2,test_scaffolds
Cc1csc(NC(=O)CSc2nccn2Cc2ccccc2)n1,test_scaffolds
Cc1nnc(NC(=O)CSc2nccn2Cc2ccccc2)s1,test_scaffolds
O=C(CSc1nccn1Cc1ccc(F)cc1)Nc1nccs1,test_scaffolds
Cc1ccc(Cn2ccnc2SCC(=O)Nc2nccs2)cc1,test_scaffolds
Cc1ccc(NC(=O)CSc2nncc(=O)[nH]2)c(C)c1,test_scaffolds
Cc1cc(C)c(NC(=O)CSc2nncc(=O)[nH]2)c(C)c1,test_scaffolds
O=C(CSc1nncc(=O)[nH]1)Nc1ccc(F)cc1,test_scaffolds
O=C(CSc1nncc(=O)[nH]1)Nc1ccccc1C(F)(F)F,test_scaffolds
O=C(CSc1nncc(=O)[nH]1)Nc1cccc(C(F)(F)F)c1,test_scaffolds
O=C(CSc1nncc(=O)[nH]1)Nc1ccc(Cl)cc1,test_scaffolds
O=C(CSc1nncc(=O)[nH]1)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
O=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1F,test_scaffolds
O=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccc(F)cc1,test_scaffolds
O=C(Nc1cccc(-c2cn3c(n2)SCC3)c1)c1cccc(F)c1,test_scaffolds
Cc1ccc(CSc2nnc3[nH]c(=O)ccn23)cc1,test_scaffolds
Cc1cc(=O)[nH]c2nnc(SCC(=O)Nc3nccs3)n12,test_scaffolds
COC(=O)c1ccc(CSc2nnc3[nH]c(=O)cc(C)n23)o1,test_scaffolds
Cc1cc(=O)[nH]c2nnc(SCc3ccccn3)n12,test_scaffolds
Cc1cc(=O)[nH]c2nnc(SCc3ccccc3Cl)n12,test_scaffolds
Cc1cc(=O)[nH]c2nnc(SCc3cccc(Cl)c3)n12,test_scaffolds
CCCc1cc(=O)[nH]c2nnc(SCc3ccccc3)n12,test_scaffolds
CCCc1cc(=O)[nH]c2nnc(SCc3ccc(C(=O)OC)o3)n12,test_scaffolds
CCCc1cc(=O)[nH]c2nnc(SCc3ccccn3)n12,test_scaffolds
CCCc1cc(=O)[nH]c2nnc(SCc3cccc(F)c3)n12,test_scaffolds
CCCc1cc(=O)[nH]c2nnc(SCc3ccc(F)cc3)n12,test_scaffolds
CCCc1cc(=O)[nH]c2nnc(SCc3ccccc3F)n12,test_scaffolds
Cc1c(C)n2c(SCC(=O)Nc3nccs3)nnc2[nH]c1=O,test_scaffolds
Cc1c(C)n2c(SCc3ccccc3)nnc2[nH]c1=O,test_scaffolds
Cc1ccccc1CSc1nnc2[nH]c(=O)c(C)c(C)n12,test_scaffolds
Cc1cccc(CSc2nnc3[nH]c(=O)c(C)c(C)n23)c1,test_scaffolds
Cc1ccc(C)c(CSc2nnc3[nH]c(=O)c(C)c(C)n23)c1,test_scaffolds
Cc1ccc(CSc2nnc3[nH]c(=O)c(C)c(C)n23)cc1,test_scaffolds
COC(=O)c1ccc(CSc2nnc3[nH]c(=O)c(C)c(C)n23)o1,test_scaffolds
Cc1c(C)n2c(SCc3cccc(F)c3)nnc2[nH]c1=O,test_scaffolds
Cc1c(C)n2c(SCc3ccc(F)cc3)nnc2[nH]c1=O,test_scaffolds
Cc1c(C)n2c(SCc3ccc(Cl)cc3)nnc2[nH]c1=O,test_scaffolds
Cc1c(C)n2c(SCc3c(F)cccc3Cl)nnc2[nH]c1=O,test_scaffolds
Cc1c(C)n2c(SCc3ccccc3Cl)nnc2[nH]c1=O,test_scaffolds
Cc1c(C)n2c(SCc3ccccc3F)nnc2[nH]c1=O,test_scaffolds
Cc1c(C)n2c(SCc3cccc(Cl)c3)nnc2[nH]c1=O,test_scaffolds
Cc1cn2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1C,test_scaffolds
Cc1ccccc1Cn1c(=O)c2c(nc3n(C)c(C)cn23)n(C)c1=O,test_scaffolds
Cc1cccc(Cn2c(=O)c3c(nc4n(C)c(C)cn34)n(C)c2=O)c1,test_scaffolds
Cc1ccc(Cn2c(=O)c3c(nc4n(C)c(C)cn34)n(C)c2=O)cc1,test_scaffolds
Cc1cn2c3c(=O)n(Cc4ccccc4F)c(=O)n(C)c3nc2n1C,test_scaffolds
Cc1cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc2n1C,test_scaffolds
Cc1cn2c3c(=O)n(CCc4ccccc4)c(=O)n(C)c3nc2n1C,test_scaffolds
CCn1c(C)cn2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc12,test_scaffolds
C=CCn1c(C)cn2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc12,test_scaffolds
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1C1CC(C)CC(C)(C)C1,test_scaffolds
O=C(CSc1ccc2nc(-c3ccccc3)cn2n1)N1CCCC1,test_scaffolds
Nn1cc(-c2ccccc2)nc1SCc1nnc(-c2ccccc2)o1,test_scaffolds
COc1ccc2nc(SCC(=O)Nc3cc(C)on3)[nH]c2c1,test_scaffolds
COc1ccc2nc(SCC(=O)c3cc(C)n(C)c3C)[nH]c2c1,test_scaffolds
COc1ccc2nc(SC(C)C(=O)NCc3ccccc3)[nH]c2c1,test_scaffolds
CCOc1ccc(-n2c(SCC(=O)NC)nc3ccccc32)cc1,test_scaffolds
CC(C)NC(=O)N1CCN2C(=O)C3CCCN3C(=O)C2C1,test_scaffolds
CN1CC(=O)N2CCN(C(=O)Nc3ccccc3)CC2C1=O,test_scaffolds
O=C(NC1COC2C(OCc3ccccc3)COC12)c1cccs1,test_scaffolds
Cc1ccccc1C(=O)Nc1nnc(-c2ccccn2)o1,test_scaffolds
CC(C)(C)c1ccc(C(=O)Nc2nnc(-c3ccccn3)o2)cc1,test_scaffolds
O=C(Nc1nnc(-c2ccccn2)o1)c1ccccc1F,test_scaffolds
O=C(Nc1nnc(-c2ccccn2)o1)c1cc(Cl)cc(Cl)c1,test_scaffolds
O=C(Nc1nnc(-c2ccccn2)o1)c1cc(Cl)ccc1Cl,test_scaffolds
COc1ccc(C(=O)Nc2nsc(-c3ccccc3)n2)cc1OC,test_scaffolds
COC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)C1c1ccccc1,test_scaffolds
COCC(=O)N1CCN2C(=O)C(Cc3cccs3)NC(=O)C2C1,test_scaffolds
Cn1cc(S(=O)(=O)NCc2ccncc2)c(=O)n(C)c1=O,test_scaffolds
CSc1nc(=O)cc(N)n1-c1cccc(C(F)(F)F)c1,test_scaffolds
CSc1nc(=O)cc(N)n1-c1ccc(C)c(C)c1,test_scaffolds
COc1ccc(-n2c(N)cc(=O)nc2SC)cc1,test_scaffolds
O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1nc[nH]n1,test_scaffolds
c1ccc(CSc2ccc(-c3cccnc3)nn2)nc1,test_scaffolds
O=C(CSc1ccc(-c2ccncc2)nn1)N1CCOCC1,test_scaffolds
N#CCSc1cn(CC(=O)N2CCCC2)c2ccccc12,test_scaffolds
NC(=O)CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,test_scaffolds
N#CCS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,test_scaffolds
c1ccc(-c2ccc3nnc(SCc4cccnc4)n3n2)nc1,test_scaffolds
c1ccc(CSc2nnc3ccc(-c4ccncc4)nn23)nc1,test_scaffolds
NC(=O)c1c(NC(=O)CCc2ccccc2)sc2c1CCC2,test_scaffolds
COc1ccc2nc(SCC(=O)N(C)Cc3cccs3)[nH]c2c1,test_scaffolds
O=C(COc1ccc2c(c1)CCC2)OCc1cn2ccccc2n1,test_scaffolds
CC(=O)N1CCc2c(sc(NC(=O)Cc3ccccc3)c2C#N)C1,test_scaffolds
COC(=O)c1ccc2nc(NC(=O)C3CC3)sc2c1,test_scaffolds
CCOC(=O)c1ccc2nc(NC(=O)C3CC3)sc2c1,test_scaffolds
Cc1ccc2sc(NC(=O)c3ccco3)nc2c1C,test_scaffolds
COC(=O)c1ccsc1NC(=O)CCOc1ccccc1,test_scaffolds
CCOC(=O)c1ccsc1NC(=O)c1coc2ccccc2c1=O,test_scaffolds
NC(=O)c1ccsc1NC(=O)c1coc2ccccc2c1=O,test_scaffolds
CNC(=O)c1ccsc1NC(=O)c1coc2ccccc2c1=O,test_scaffolds
COc1ccccc1-c1nnc(NC(=O)C2CCCCC2)o1,test_scaffolds
COc1ccc(-c2nnc(NC(=O)C3CC3)o2)cc1,test_scaffolds
COc1cc(OC)cc(-c2nnc(NC(=O)C3CC3)o2)c1,test_scaffolds
O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)C1CC1,test_scaffolds
Nn1c(=O)c(C=Cc2cccs2)nn2c(=O)c3ccccc3nc12,test_scaffolds
CC(C)(C)OC(=O)N1CCC(c2nc(CO)cs2)CC1,test_scaffolds
CCOC(=O)c1csc(C2CCN(C(=O)OC(C)(C)C)CC2)n1,test_scaffolds
Cc1nc(C2CCN(C(=O)OC(C)(C)C)CC2)sc1CO,test_scaffolds
C=CCOC1CC2C(=O)N3CCN(C(=O)CO)CC3C(=O)N2C1,test_scaffolds
CCC(=O)Nc1nc(-c2cccc(OC)c2)cs1,test_scaffolds
CCCC(=O)Nc1nc(-c2cccc(OC)c2)cs1,test_scaffolds
COc1ccc(-c2nc(NC(=O)C(C)C)sc2C)cc1,test_scaffolds
O=C(Oc1c(Cl)ccc2ccccc12)N1CCOCC1,test_scaffolds
O=C(Oc1ccc(OC(=O)N2CCCCC2)cc1)N1CCCCC1,test_scaffolds
Cc1c(NC(=O)N2CCCCCC2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
Cc1cccc(NC(=O)CSc2nnc(C)c(=O)n2N)c1C,test_scaffolds
NC(=O)c1ccsc1NC(=O)c1ccc(Cc2ccccc2)cc1,test_scaffolds
CC(C)c1ccc(C(=O)CSc2ncn[nH]2)cc1,test_scaffolds
Cc1oc2cc(O)cc(O)c2c(=O)c1-c1ccc2c(c1)OCCCO2,test_scaffolds
Nn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(Cl)cc1,test_scaffolds
CC(=O)Nc1cc2c(cc1C(=O)c1ccc(C)o1)OCCO2,test_scaffolds
CC(=O)Nc1cc2c(cc1C(=O)c1ccco1)OCCO2,test_scaffolds
COc1ccc(NC(=O)CSc2nncc(=O)[nH]2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)CSc2nncc(=O)[nH]2)cc1,test_scaffolds
FC(F)(Cl)c1nnc2n1N=C(c1ccccc1)CS2,test_scaffolds
Fc1ccc(C2=Nn3c(nnc3C(F)(F)Cl)SC2)c(F)c1,test_scaffolds
FC(F)c1nnc2n1N=C(c1ccccc1)CS2,test_scaffolds
Fc1ccc(C2=Nn3c(nnc3C(F)F)SC2)c(F)c1,test_scaffolds
Cc1nnc2n1N=C(c1ccc(F)cc1F)CS2,test_scaffolds
Cc1cc(SCC#N)n2nc(C)c(-c3ccccc3)c2n1,test_scaffolds
CCOCCc1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
COC(=O)Cc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
Cc1ccc2nc3c(cc2c1)c(NC(=O)c1cccnc1)nn3C,test_scaffolds
Cc1ccc2cc3c(NC(=O)c4cccnc4)nn(C)c3nc2c1,test_scaffolds
C=CCNc1nc(N)c(C(=O)c2ccc(C)cc2)s1,test_scaffolds
O=C(NCCNc1nccc(C(F)(F)F)n1)C1CC1,test_scaffolds
C#CCSc1nc(=O)c2cccnc2n1-c1ccc(C)cc1,test_scaffolds
COC(=O)CNC(=O)c1cccnc1Sc1ccc(C)cc1,test_scaffolds
Cc1nc(NCc2ccco2)c2oc3ccccc3c2n1,test_scaffolds
CCc1nc(NCc2ccco2)c2oc3ccccc3c2n1,test_scaffolds
CCCc1nnc(NC(=O)CCC(=O)N2CCCCCC2)s1,test_scaffolds
Cn1cnc(S(=O)(=O)Oc2ccccc2N2CCCCC2)c1,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3ncccc3C)cnc2s1,test_scaffolds
O=C(c1ccco1)N1CCN(c2ccc(Nc3ccccc3)nn2)CC1,test_scaffolds
O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2[nH]1,test_scaffolds
O=C(NCC(c1ccco1)N1CCc2ccccc21)c1ccco1,test_scaffolds
O=c1nc(SCc2ccccn2)c2c([nH]1)CCCC2,test_scaffolds
CNS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
CCOC(=O)CNC(=O)C1(c2ccccc2)CCCC1,test_scaffolds
CCc1ccc(NC(=O)Cn2ccn(-c3ccccc3)c(=O)c2=O)cc1,test_scaffolds
Cc1ccc(NC(=O)Cn2ccn(-c3ccccc3)c(=O)c2=O)cc1,test_scaffolds
Cc1ccc(NC(=O)Cn2ccn(-c3ccccc3)c(=O)c2=O)cc1C,test_scaffolds
Cc1cccc(NC(=O)Cn2ccn(-c3ccccc3)c(=O)c2=O)c1,test_scaffolds
Cc1ccc(-c2csc3nnc(SCC(N)=O)n23)cc1,test_scaffolds
O=C(CSc1ncnc2sccc12)Nc1ccccc1,test_scaffolds
O=C(Cn1ccn(-c2ccccc2)c(=O)c1=O)Nc1ccccc1,test_scaffolds
O=C(CSc1ncnc2sccc12)Nc1ccccc1F,test_scaffolds
O=C(CSc1ncnc2sccc12)Nc1ccc(Cl)cc1,test_scaffolds
Cc1c(C)n2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1C,test_scaffolds
O=C(CSc1cc[nH]c(=O)n1)NCc1ccccc1,test_scaffolds
O=C(CSc1cc[nH]c(=O)n1)NCc1ccc(F)cc1,test_scaffolds
O=C(CSc1cc[nH]c(=O)n1)N1CCCc2ccccc21,test_scaffolds
Cc1cc(SCC(=O)NCc2ccccc2)nc(=O)[nH]1,test_scaffolds
Cc1cc(SCC(=O)NCc2ccc(F)cc2)nc(=O)[nH]1,test_scaffolds
Cc1cc(SCC(=O)N2CCCc3ccccc32)nc(=O)[nH]1,test_scaffolds
Cc1ccc(CNC(=O)CSc2cc(C)[nH]c(=O)n2)cc1,test_scaffolds
COc1cccc(CNC(=O)CSc2cc(C)[nH]c(=O)n2)c1,test_scaffolds
Cc1cc(SCC(=O)NCc2ccccc2Cl)nc(=O)[nH]1,test_scaffolds
Cc1cc(SCC(=O)NCc2ccc(Cl)cc2)nc(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1C,test_scaffolds
COc1cccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1,test_scaffolds
O=C(c1cccc(F)c1)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
O=C(c1ccc(Cl)cc1)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
O=C(c1ccc(F)c(F)c1)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
O=C(c1ccco1)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
Nn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1Cl,test_scaffolds
O=C(CSc1nc(=O)[nH]c2c1CCC2)NC1CCCC1,test_scaffolds
O=C(CSc1nc(=O)[nH]c2c1CCCC2)N1CCOCC1,test_scaffolds
Cn1c(=O)[nH]c(=O)c2c1nc1oc(-c3ccc(F)cc3)cn12,test_scaffolds
O=c1[nH]c(NCc2ccc3c(c2)OCO3)nnc1-c1ccc(F)cc1,test_scaffolds
O=C(CSc1nncc(=O)[nH]1)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
Cc1ccccc1OCC(=O)NCc1n[nH]c(=O)c2ccccc12,test_scaffolds
O=C(NCc1ccccc1)NCc1n[nH]c(=O)c2ccccc12,test_scaffolds
CC(O)Cn1c(NCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
COC(=O)C12CC3CCC(CC(C(=O)OC)(C1)C3=O)C2=O,test_scaffolds
CNC(=O)Cn1cc(S(=O)(=O)Cc2ccccc2)c2ccccc21,test_scaffolds
CS(=O)(=O)n1nccc1C=Cc1cccs1,test_scaffolds
Cc1nnsc1C(=O)Nc1cccc(S(N)(=O)=O)c1,test_scaffolds
NS(=O)(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
O=C(CCS(=O)(=O)c1ccccc1)Nc1nnc(-c2ccco2)o1,test_scaffolds
O=C(CCc1ccccc1)Nc1nc2cc3c(cc2s1)OCCO3,test_scaffolds
O=C(COc1ccccc1)Nc1nc2cc3c(cc2s1)OCO3,test_scaffolds
O=C(COc1ccccc1)Nc1nc2cc3c(cc2s1)OCCO3,test_scaffolds
CCOC(=O)c1sc(-n2[nH]c(C)cc2=O)nc1C,test_scaffolds
COc1cccc(C(=O)c2sc(NC(C)C)nc2N)c1,test_scaffolds
c1ccc(CSc2ccc3nnc(-c4ccncc4)n3n2)cc1,test_scaffolds
COc1ccccc1C(=O)Nc1nnc(SCC(N)=O)s1,test_scaffolds
NC(=O)CSc1nnc(NC(=O)c2ccc(Cl)cc2)s1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(SCC(N)=O)s2)c1,test_scaffolds
O=c1oc2ccccc2n1CCCCCn1c(=O)oc2ccccc21,test_scaffolds
NC(=O)CSc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
NC(=O)CSc1nnc(NC(=O)c2ccccc2Cl)s1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc3c(c2)CCC3)c1C,test_scaffolds
COc1ccccc1-c1nnc(NC(=O)C2CC2)o1,test_scaffolds
O=C(NCc1ccccc1)N1CCn2cccc2C1c1cccnc1,test_scaffolds
O=C(Nc1ccccc1)N1CCn2cccc2C1c1ccncc1,test_scaffolds
Cc1cccc(NC(=O)N2CCn3cccc3C2c2ccncc2)c1,test_scaffolds
Cc1ccc(NC(=O)N2CCn3cccc3C2c2ccncc2)cc1,test_scaffolds
O=C(Nc1ccc(F)cc1)N1CCn2cccc2C1c1ccncc1,test_scaffolds
COc1cccc(NC(=O)N2CCn3cccc3C2c2ccncc2)c1,test_scaffolds
COc1ccccc1NC(=O)N1CCn2cccc2C1c1ccncc1,test_scaffolds
COc1cccc(-c2nnc(NC(=O)C3CC3)o2)c1,test_scaffolds
Cc1ccc(NC(=O)N2CCn3cccc3C2c2ccncc2)cc1C,test_scaffolds
COc1ccc(-c2nnc(NC(=O)C3CC3)o2)c(OC)c1,test_scaffolds
O=C(CCOc1ccccc1)Nc1nnc(-c2cccs2)o1,test_scaffolds
CC(OC(=O)c1cc2ccccc2o1)C(=O)NC1CC1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2)c(C)c1C,test_scaffolds
O=C(NCc1ccsc1)c1ccc2c(c1)OCCCO2,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1cc(F)cc2c1OCOC2,test_scaffolds
CCOC(=O)c1cn2nc(Oc3ccc(OC)cc3)ccc2n1,test_scaffolds
Cc1ccc2cccc(OS(=O)(=O)N(C)C)c2n1,test_scaffolds
CNC(=O)c1c(NC(=O)CCc2ccccc2)sc2c1CCC2,test_scaffolds
C#CCOC(=O)Nc1ccc(Sc2ccccc2)nc1,test_scaffolds
c1coc(CNc2ncnc3c2oc2ccccc23)c1,test_scaffolds
O=C(Nc1ncnc2c1CCC2)C12CC3CC(CC(C3)C1)C2,test_scaffolds
Cn1cc(S(=O)(=O)NC2CCCCCC2)c(=O)n(C)c1=O,test_scaffolds
Cc1cccc(OCC(=O)Nc2nnc(C(C)C)s2)c1C,test_scaffolds
Cc1nnc(SCC(=O)N2CCCCCC2)n(N)c1=O,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccccc2)n(N)c1=O,test_scaffolds
Cc1cccc(NC(=O)CSc2nnc(C)c(=O)n2N)c1,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,test_scaffolds
Cc1ccc(C)c(NC(=O)CSc2nnc(C)c(=O)n2N)c1,test_scaffolds
CCc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,test_scaffolds
CCCCc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccccc2F)n(N)c1=O,test_scaffolds
Cc1nnc(SCC(=O)Nc2cccc(F)c2)n(N)c1=O,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccc(F)cc2)n(N)c1=O,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccc(F)cc2F)n(N)c1=O,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1Cl,test_scaffolds
CCOc1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CSc2nnc(C)c(=O)n2N)c1,test_scaffolds
Cc1nnc(SCC(=O)Nc2nccs2)n(N)c1=O,test_scaffolds
Cc1csc(NC(=O)CSc2nnc(C)c(=O)n2N)n1,test_scaffolds
Cc1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N,test_scaffolds
Nn1c(SCC(=O)N2CCCCCC2)nncc1=O,test_scaffolds
Nn1c(SCC(=O)Nc2ccccc2)nncc1=O,test_scaffolds
Cc1cccc(NC(=O)CSc2nncc(=O)n2N)c1,test_scaffolds
Cc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1,test_scaffolds
Cc1cccc(NC(=O)CSc2nncc(=O)n2N)c1C,test_scaffolds
Cc1ccc(C)c(NC(=O)CSc2nncc(=O)n2N)c1,test_scaffolds
Cc1ccc(NC(=O)CSc2nncc(=O)n2N)c(C)c1,test_scaffolds
Cc1cc(C)c(NC(=O)CSc2nncc(=O)n2N)c(C)c1,test_scaffolds
CCc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1,test_scaffolds
CCCCc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1,test_scaffolds
Nn1c(SCC(=O)Nc2ccccc2F)nncc1=O,test_scaffolds
Nn1c(SCC(=O)Nc2cccc(F)c2)nncc1=O,test_scaffolds
Nn1c(SCC(=O)Nc2ccc(F)cc2)nncc1=O,test_scaffolds
Nn1c(SCC(=O)Nc2ccc(Cl)cc2)nncc1=O,test_scaffolds
Nn1c(SCC(=O)Nc2ccc(F)cc2F)nncc1=O,test_scaffolds
Cc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
COc1ccccc1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
COc1cccc(NC(=O)CSc2nncc(=O)n2N)c1,test_scaffolds
COc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1,test_scaffolds
CCOc1ccccc1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
CCOc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1,test_scaffolds
COc1ccc(OC)c(NC(=O)CSc2nncc(=O)n2N)c1,test_scaffolds
COc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1OC,test_scaffolds
Nn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nncc1=O,test_scaffolds
Nn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nncc1=O,test_scaffolds
Nn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nncc1=O,test_scaffolds
Nn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)nncc1=O,test_scaffolds
CCOC(=O)c1ccccc1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
CCOC(=O)c1ccc(NC(=O)CSc2nncc(=O)n2N)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)CSc2nncc(=O)n2N)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)CSc2nncc(=O)n2N)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CSc2nncc(=O)n2N)c1,test_scaffolds
Nn1c(SCC(=O)Nc2nccs2)nncc1=O,test_scaffolds
Cc1csc(NC(=O)CSc2nncc(=O)n2N)n1,test_scaffolds
Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)COC(C)(C)C3,test_scaffolds
Cc1ccccc1CSc1nc2c(c(=O)n1C)SCC2,test_scaffolds
Cc1cccc(CSc2nc3c(c(=O)n2C)SCC3)c1,test_scaffolds
CCn1c(SCc2ccccc2)nc2c(c1=O)SCC2,test_scaffolds
CCn1c(SCc2cccc(F)c2)nc2c(c1=O)SCC2,test_scaffolds
CCn1c(SCc2ccc(F)cc2)nc2c(c1=O)SCC2,test_scaffolds
COCCn1c(SCc2cccc(C)c2)nc2c(c1=O)SCC2,test_scaffolds
NC(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1,test_scaffolds
Cc1c(-c2ccccc2)c(=O)oc2cc(OCC(N)=O)ccc12,test_scaffolds
COc1ccc(-c2c(C)c3ccc(OCC(N)=O)cc3oc2=O)cc1,test_scaffolds
CN(C)C(=O)Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1,test_scaffolds
COc1ccc(-c2cc3ccc(OC(=O)N(C)C)cc3oc2=O)cc1,test_scaffolds
CS(=O)(=O)Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1,test_scaffolds
COc1ccc(-c2cc3ccc(OS(C)(=O)=O)cc3oc2=O)cc1,test_scaffolds
CCOC(=O)c1[nH]c(C)c(C(=O)OC2CCCCC2=O)c1C,test_scaffolds
NC(=O)c1ccccc1OCc1cc(=O)n2ccsc2n1,test_scaffolds
CCC1CCCCN1C(=O)COc1ccccc1C(N)=O,test_scaffolds
c1ccc(-n2ncc3c(SCCC4OCCO4)ncnc32)cc1,test_scaffolds
CC1CCN(C(=O)COc2ccccc2C(N)=O)CC1,test_scaffolds
Fc1ccc(-n2ncc3c(SCCC4OCCO4)ncnc32)cc1,test_scaffolds
CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1NCC(C)O,test_scaffolds
CCc1nnc(NC(=O)COc2cc(C)cc(C)c2C)s1,test_scaffolds
COCC(=O)Nc1sc2c(c1C(=O)OC)CCC2,test_scaffolds
CCOC(=O)c1nc(Cn2nc(C)c(Br)c2C)no1,test_scaffolds
CCOC(=O)c1nc(Cn2cc(Br)cn2)no1,test_scaffolds
COc1ccc(-c2cnn3c(N)c(C#N)cnc23)cc1OC,test_scaffolds
COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1cccc(N)c1,test_scaffolds
CC(=O)Nc1cccc(OCCCNC(=O)c2cccs2)c1,test_scaffolds
COc1ccc(S(=O)(=O)NCCc2sc(C)nc2C)cc1F,test_scaffolds
Cc1nc(C)c(CCNS(=O)(=O)c2ccc(C)c(C)c2)s1,test_scaffolds
Cc1nc(C)c(CCNS(=O)(=O)c2ccc(F)cc2)s1,test_scaffolds
COc1ccc(S(=O)(=O)NCCc2sc(C)nc2C)cc1,test_scaffolds
Cc1nc(-c2ccccc2)sc1CCNC(=O)c1ccco1,test_scaffolds
O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1,test_scaffolds
Cc1nnc2sc(SCC(=O)N3CCCCC3)nn2c1=O,test_scaffolds
Cc1nnc2sc(SCC(=O)N3CCC(C)CC3)nn2c1=O,test_scaffolds
O=C(Nc1nc2c(Br)cccc2s1)c1ccco1,test_scaffolds
O=C(Nc1nc2c(Br)cccc2s1)C1CC1,test_scaffolds
O=C(Nc1nc2cc3c(cc2s1)OCCO3)C1CC1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccc(NC(C)=O)cc2)CC1,test_scaffolds
CC(=O)Nc1ccc(OCC(=O)N2CCC(C)CC2)cc1,test_scaffolds
CC(=O)Nc1ccc(OCC(=O)N2CCCCC2)cc1,test_scaffolds
CC(=O)Nc1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
c1ccc(CNc2nc(NCc3ccccc3)c3cn[nH]c3n2)cc1,test_scaffolds
CC(C)(C)c1ccc(C(=O)NCc2nnc(SCC(N)=O)o2)cc1,test_scaffolds
N#CCSc1nnc(CNC(=O)c2ccc(F)cc2)o1,test_scaffolds
CSc1nnc(CNC(=O)c2c(F)cccc2F)o1,test_scaffolds
C=CCn1c(SCC(=O)N2CCCC2)nnc1-c1cccc(C)c1,test_scaffolds
Cn1c(C(=O)OCC(=O)NCc2cccs2)cc2sccc21,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1N,test_scaffolds
C=CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1F,test_scaffolds
O=C(CSc1ccc(-c2ccco2)nn1)NC1CCCC1,test_scaffolds
O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)CSc1ccc(-c2ccco2)nn1,test_scaffolds
Cc1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,test_scaffolds
Cc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1,test_scaffolds
COc1ccccc1NC(=O)CSc1ccc(-c2ccco2)nn1,test_scaffolds
COc1cccc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,test_scaffolds
COc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1,test_scaffolds
O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccccc1F,test_scaffolds
O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccc(F)cc1,test_scaffolds
O=C(CSc1ccc(-c2ccco2)nn1)c1ccccc1,test_scaffolds
COc1ccc(C(=O)CSc2ccc(-c3ccco3)nn2)cc1,test_scaffolds
O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccc(F)cc1F,test_scaffolds
O=C(CSc1ccc(-c2ccco2)nn1)Nc1cccc(F)c1,test_scaffolds
O=C(CSc1ccc(-c2ccco2)nn1)c1ccc(F)cc1,test_scaffolds
O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1F,test_scaffolds
O=C(CSc1ccc(-c2cccnc2)nn1)N1CCCCCC1,test_scaffolds
O=C(CSc1ccc(-c2ccccn2)nn1)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)CSc2ccc(-c3ccccn3)nn2)cc1,test_scaffolds
CSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1,test_scaffolds
CCSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1,test_scaffolds
CC(C)Sc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1,test_scaffolds
N#CCSc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1,test_scaffolds
COc1ccc(C(=O)NCCc2nnc3ccc(SC)nn23)cc1,test_scaffolds
CNc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1,test_scaffolds
O=C(NCC1CCCO1)NC1CC(=O)N(c2ccccc2)C1,test_scaffolds
Cc1ccc(N2CC(NC(=O)NCC3CCCO3)CC2=O)cc1,test_scaffolds
O=c1[nH]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[nH]1,test_scaffolds
Cc1csc(NC(=O)CSc2ccc(-c3ccccc3)nn2)n1,test_scaffolds
CC(=O)OC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1OC(C)=O,test_scaffolds
O=S(=O)(c1cccc(Br)c1)N1CCCC1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2)cc1Br,test_scaffolds
COc1ccc2c(c1)C(C1C(=O)CCCC1=O)c1ccccc1O2,test_scaffolds
CCCc1nc2c3cc(OC)c(OC)cc3[nH]c(=O)n2n1,test_scaffolds
CCC1(CC)COC2(OC1)C(=O)Nc1ccccc12,test_scaffolds
CCC1(CC)COC2(OC1)C(=O)Nc1ccc(F)cc12,test_scaffolds
O=S1(=O)N=CNc2ccc(S(=O)(=O)Nc3ccccc3)cc21,test_scaffolds
COc1ccc2c(C)cc(SCC(N)=O)nc2c1,test_scaffolds
Cc1ccc2c(c1)N(CC(=O)Nc1ccccc1)C=NS2(=O)=O,test_scaffolds
CCCCNC(=O)Cn1c(-c2ccc(OC)cc2)noc1=O,test_scaffolds
Cc1ccc(N2CC(NC(=O)NCC3CCCO3)CC2=O)cc1C,test_scaffolds
COc1cccc(N2CC(NC(=O)NCC3CCCO3)CC2=O)c1,test_scaffolds
COc1ccc(N2CC(NC(=O)NCC3CCCO3)CC2=O)cc1,test_scaffolds
Cc1cccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)c1,test_scaffolds
CCOc1ccc(N2CC(NC(=O)NCC3CCCO3)CC2=O)cc1,test_scaffolds
CC(=O)c1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)CO2,test_scaffolds
O=C(NCC1CCCO1)NC1CC(=O)N(c2cccc(F)c2)C1,test_scaffolds
COCCSc1ccccc1C(=O)Nc1nncs1,test_scaffolds
O=C(NCC1CCCO1)NC1CC(=O)N(c2ccc(Cl)cc2)C1,test_scaffolds
COc1ccc(OC)c(NC(=O)C2CCN(c3ncccn3)CC2)c1,test_scaffolds
Cn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2sccc21,test_scaffolds
Cn1ncc2c(NCc3ccccc3)nc(NCc3ccccc3)nc21,test_scaffolds
Cn1ncc2c(NCCO)nc(NCCC3=CCCCC3)nc21,test_scaffolds
CC(OC(=O)c1cc2sccc2n1C)C(=O)NCc1cccs1,test_scaffolds
O=C(C1CC1)N1CCCC(c2nc(-c3cccc(Cl)c3)no2)C1,test_scaffolds
O=C(CN1C(=O)COc2ccccc21)Nc1ccc2c(c1)OCCO2,test_scaffolds
COC1OC2COC(c3ccccc3)OC2C(=O)C1OC(C)=O,test_scaffolds
Cc1nc2ccccn2c(=O)c1NC(=O)C(C)(C)C,test_scaffolds
Cc1nc2ccccn2c(=O)c1NC(=O)CC(C)(C)C,test_scaffolds
Cc1nc2ccccn2c(=O)c1NC(=O)CC1CCCC1,test_scaffolds
CCCCC(=O)Nc1c(C)nc2ccccn2c1=O,test_scaffolds
COc1ccc(NC(=O)C2(c3cccs3)CCOCC2)cc1,test_scaffolds
Cc1cccc(NC(=O)C2(c3cccs3)CCOCC2)c1,test_scaffolds
O=C(CSc1nnc2ccc(-c3ccco3)nn12)N1CCOCC1,test_scaffolds
O=C(Nc1cccc(-c2ccc3nncn3n2)c1)c1ccco1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(-c3ccc4nnc(C)n4n3)cc2)cc1,test_scaffolds
C#CCSc1nnc(NC(=O)c2cccc(C)c2)s1,test_scaffolds
CC1=NC2(O)c3ccccc3C(=O)C2(O)C1C(=O)OCC1CCCO1,test_scaffolds
Cc1ccccc1CSc1ncc(CO)n1Cc1ccco1,test_scaffolds
OCc1cnc(SCc2ccc(F)cc2)n1Cc1ccco1,test_scaffolds
CNC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1cccc(F)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCn2cnc3ccccc3c2=O)c1,test_scaffolds
Cn1ccc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n1,test_scaffolds
Cc1ccc(-n2cnc3cc(NCc4ccncc4)ccc32)cc1,test_scaffolds
Cc1ccccc1-n1cnc2cc(NCc3ccncc3)ccc21,test_scaffolds
CC(C)(C)n1cnc2cc(NCc3ccco3)ccc21,test_scaffolds
CCOCCc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,test_scaffolds
CCOCCc1nnc(NC(=O)c2cc(Cl)ccc2OC)s1,test_scaffolds
O=S(=O)(Cc1ccc(Cl)cc1)NCc1ccncc1,test_scaffolds
COC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,test_scaffolds
O=c1c2ccccc2nnn1Cc1cccc(Cl)c1,test_scaffolds
CC(c1ccccc1)n1nnc2ccccc2c1=O,test_scaffolds
CCOC(=O)c1cccc(Cn2nnc3ccccc3c2=O)c1,test_scaffolds
CCc1cccc2c(C(C)=O)cn(CC(=O)N3CCCC3)c12,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2cccc(OC)c2)CC1=O,test_scaffolds
COc1cccc(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)c1,test_scaffolds
COc1ccccc1NC(=O)C1CC(=O)N(c2cccc(Cl)c2)C1,test_scaffolds
COc1cccc(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)c1,test_scaffolds
COc1ccccc1NC(=O)C1CC(=O)N(c2cccc(C)c2C)C1,test_scaffolds
COc1cccc(NC(=O)C2CC(=O)N(c3cc(C)cc(C)c3)C2)c1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3cc(C)cc(C)c3)C2)cc1,test_scaffolds
COc1ccccc1NC(=O)C1CC(=O)N(c2cc(C)cc(C)c2)C1,test_scaffolds
COc1cccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3C)C2)c1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3C)C2)cc1,test_scaffolds
COc1cccc(NC(=O)C2CC(=O)N(c3c(C)cccc3C)C2)c1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3c(C)cccc3C)C2)cc1,test_scaffolds
COc1ccccc1NC(=O)C1CC(=O)N(c2c(C)cccc2C)C1,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccccc3)c(COC)nn2c1C,test_scaffolds
C#CCn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
C#CCn1c(COc2ccccc2OC)nc2ccccc21,test_scaffolds
C#CCn1c(COc2ccc(OC)cc2)nc2ccccc21,test_scaffolds
C#CCn1c(COc2cccc(OC)c2)nc2ccccc21,test_scaffolds
O=C(Cn1cnc2ccccc21)c1ccc(Cl)cc1,test_scaffolds
CCn1c(Oc2ccccc2C)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
O=c1ccc2cc(S(=O)(=O)n3cnc4ccccc43)ccc2o1,test_scaffolds
Cc1cc(Cl)c(Cl)cc1S(=O)(=O)NCCCn1ccnc1,test_scaffolds
COc1ccc(F)cc1S(=O)(=O)NCCCn1ccnc1,test_scaffolds
COc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)cc1C,test_scaffolds
Cc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)cc1C,test_scaffolds
COc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1Cl,test_scaffolds
Cc1cc(C)c(C)c(S(=O)(=O)NCCCn2ccnc2)c1C,test_scaffolds
Cc1cc(S(=O)(=O)NCCCn2ccnc2)c(C)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1S(=O)(=O)NCCCn1ccnc1,test_scaffolds
Cc1cc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)ccc1Cl,test_scaffolds
CCn1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
COc1ccccc1NC(=O)C(C)Sc1nc(=O)c(C)n[nH]1,test_scaffolds
Cc1cc2c(SCc3cc(O)n[nH]3)ncnc2s1,test_scaffolds
COc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1Cl,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1,test_scaffolds
COc1ccc(CNC(=O)CSc2cn[nH]n2)cc1,test_scaffolds
O=C(CSc1cn[nH]n1)NCc1ccc2c(c1)OCO2,test_scaffolds
CSc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1,test_scaffolds
CCCn1c(Oc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
C=CCn1c(Oc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
Cc1nc2ccccc2n1S(=O)(=O)c1ccc2oc(=O)ccc2c1,test_scaffolds
CCn1c(Oc2ccccc2F)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
O=C(CSc1nncc(=O)[nH]1)Nc1cc(Cl)ccc1Cl,test_scaffolds
COc1ccc(NC(=O)CSc2nncc(=O)[nH]2)cc1Cl,test_scaffolds
CC(C)OC(=O)c1ccc(NC(=O)CSc2nncc(=O)[nH]2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)CSc2nncc(=O)[nH]2)c1,test_scaffolds
CN(C)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,test_scaffolds
COc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
Cn1c(=O)c2c(nc(Oc3cccc(O)c3)n2C)n(C)c1=O,test_scaffolds
CCn1c(Oc2ccccc2OC)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
O=C1CC(c2cccs2)c2c(c3ccccc3[nH]c2=O)O1,test_scaffolds
COc1ccccc1NC(=O)CNS(=O)(=O)c1cc(C)ccc1C,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2)c1,test_scaffolds
COc1ccccc1CC(=O)NCc1csc(-c2cccs2)n1,test_scaffolds
COc1ccc(C(=O)NCCc2cccs2)cc1,test_scaffolds
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1nccs1,test_scaffolds
Cc1nc(-c2c(-c3ccccc3)noc2C)cs1,test_scaffolds
Cc1nc(C)c(CCNS(=O)(=O)c2cc(F)ccc2F)s1,test_scaffolds
Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1,test_scaffolds
Cc1nc(C)c(CCNS(=O)(=O)c2ccccc2)s1,test_scaffolds
Cc1nc(C)c(CCNS(=O)(=O)c2ccc(Cl)cc2)s1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)NCCc2sc(C)nc2C)c(C)c1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCc2sc(C)nc2C)cc1,test_scaffolds
CCc1ccc(S(=O)(=O)NCCc2sc(C)nc2C)cc1,test_scaffolds
COc1ccc(S(=O)(=O)NCCc2sc(C)nc2C)cc1C,test_scaffolds
Cc1nc(C)c(CCNS(=O)(=O)c2ccccc2F)s1,test_scaffolds
CS(=O)(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,test_scaffolds
CCn1nc(C)cc1-c1nnc(-c2ccc(C)cc2)o1,test_scaffolds
COC(=O)CN1C(=O)C(C)(C)Oc2ccc(C(=O)NC3CC3)cc21,test_scaffolds
CCCC(=O)Nc1ccc(C(=O)Nc2nnc(COC)s2)cc1,test_scaffolds
CCCn1nnnc1SCC(=O)NCc1ccccc1,test_scaffolds
Nn1c(SCc2cn3ccccc3n2)nnc1-c1cccs1,test_scaffolds
COc1ccccc1NC(=O)C(C)OC(=O)c1cn2ccccc2n1,test_scaffolds
CCn1nnnc1SCC(=O)N1CCOCC1,test_scaffolds
Cn1c(C(=O)NCc2ccc3c(c2)OCO3)cc2sccc21,test_scaffolds
COc1cccc(NC(=O)C2CCN(c3ncccn3)CC2)c1,test_scaffolds
Cc1cccc(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)c1,test_scaffolds
O=c1ccc2cc(S(=O)(=O)Nc3cccnc3)ccc2o1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1C(N)=O,test_scaffolds
O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccncc1,test_scaffolds
Cn1c2ccccc2n2c(=O)c3c(=O)oc4ccccc4c3nc12,test_scaffolds
O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cccs1,test_scaffolds
Cc1ccc(NC(=O)CSc2ncc(-c3ccccc3)nn2)nc1,test_scaffolds
Cc1ccc2cccc(NC(=O)COc3ccccc3)c2n1,test_scaffolds
CC(CC(=O)OCC(=O)Nc1cccc2ccccc12)c1ccccc1,test_scaffolds
Cc1ccccc1-c1noc(CCC(=O)NCc2cccnc2)n1,test_scaffolds
O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NCc1cccnc1,test_scaffolds
CC(CC(=O)OCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1,test_scaffolds
COc1ccc(N2CC(C(=O)NCc3ccncc3)CC2=O)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)CC(=O)NCc2cccnc2)cc1,test_scaffolds
O=C(NCc1ccncc1)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
CCN(CC(=O)NCc1ccccn1)S(=O)(=O)c1ccccc1,test_scaffolds
O=S(=O)(NCc1cccnc1)N1CCOCC1,test_scaffolds
O=C(CCn1c(=O)sc2ccccc21)Nc1ccncc1,test_scaffolds
O=S1(=O)N=C(Nc2ccccc2N2CCOCC2)c2ccccc21,test_scaffolds
CN(C)c1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1,test_scaffolds
CN(C)c1cccc(-c2nn3c(-c4cccnc4)nnc3s2)c1,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1ccccn1,test_scaffolds
CCOc1ccc(N2CC(C(=O)NCc3ccncc3)CC2=O)cc1,test_scaffolds
O=C(Nc1nccs1)C1CC=CCC1C(=O)OCC1CCCO1,test_scaffolds
COc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1,test_scaffolds
Cc1cc(C(=O)N(CCC(=O)NCc2cccnc2)C2CC2)c(C)o1,test_scaffolds
O=C(Nc1cccnc1)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
O=C1CCCc2nc(N3CCOCC3)nc(Nc3ccccc3)c21,test_scaffolds
Cc1cc(C)nc(N2CCN(c3ccc(F)cc3)CC2)n1,test_scaffolds
Cc1ccc2oc(=O)c(C(=O)NCc3cccnc3)cc2c1,test_scaffolds
COc1cc(Cl)cc2cc(C(=O)NCc3cccnc3)c(=O)oc12,test_scaffolds
Cc1cc(C)nc(NC2=NC(=O)CN2c2ccc(C)c(C)c2)n1,test_scaffolds
COCc1cc(C)nc(OCC(=O)N2CCCCC2)c1C#N,test_scaffolds
COc1ccccc1OCCOc1cccc(N)c1,test_scaffolds
Cc1ccc(NC(=O)C2C(=O)N(C)c3ccccc32)cc1,test_scaffolds
CC(=O)c1cn(C2OC(CO)C3OC(C)(C)OC32)c(=O)n(C)c1=O,test_scaffolds
CCN(CCC(=O)NC1CCCCC1)C(=O)c1cnc(C)cn1,test_scaffolds
Cc1nc(CN2C(=O)C(=O)c3cc(Br)ccc32)cs1,test_scaffolds
Cc1cc(C)n(CC(=O)NCCc2ccccc2)c(=O)n1,test_scaffolds
Cc1ccccc1NC(=O)c1c(C)oc2ccc(O)cc12,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2)cc1OC,test_scaffolds
COc1ccc(COc2nc(N)nc3n[nH]nc23)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(OC)c(-n2c(O)c[nH]c2=O)c1,test_scaffolds
CCOc1ccccc1-c1noc(-c2ccco2)n1,test_scaffolds
CCOc1ccc(-c2noc(-c3ccco3)n2)cc1OC,test_scaffolds
CCOc1cc(-c2noc(-c3ccco3)n2)ccc1OC,test_scaffolds
CCOc1ccc(-c2noc(-c3ccco3)n2)cc1OCC,test_scaffolds
CSc1nsc(SCC(=O)Nc2ccc(F)cc2F)n1,test_scaffolds
CSc1nsc(SCC(=O)N2CCCC2)n1,test_scaffolds
Cc1ccc(CN(C)C(=O)COc2ccc3ccc(=O)oc3c2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCCC(=O)N2CCCCCC2)cc1,test_scaffolds
CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,test_scaffolds
COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nncs1,test_scaffolds
O=C(CS(=O)(=O)c1ccccc1)Nc1nc2c(s1)CCCC2,test_scaffolds
COC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
COc1ccc(C)cc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
COc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
O=c1[nH]c2ccc(S(=O)(=O)Nc3ccccc3O)cc2[nH]1,test_scaffolds
Cc1cc(Nc2cccc(C)c2C)n2ncnc2n1,test_scaffolds
COC(=O)c1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12,test_scaffolds
CCOC(=O)c1sc2nc(C)c(CC)cc2c1N,test_scaffolds
Oc1cc(CSc2nnnn2-c2ccccc2)[nH]n1,test_scaffolds
CC(C)n1c(NCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CCOC(=O)c1c(C#N)c(SC)nc2c1CCCC2,test_scaffolds
c1ccc(-n2nnnc2CSc2nc3ccccc3o2)cc1,test_scaffolds
Cc1cc2c(Cc3ccco3)nn(Cc3ccccc3)c(=O)c2c(=O)[nH]1,test_scaffolds
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccnc1,test_scaffolds
Nc1cc(N)nc(SCC(=O)NCCOc2ccccc2)n1,test_scaffolds
Cc1ccc2c(c1)-c1cc(C)nn1C(c1cccnc1)N2,test_scaffolds
COc1cc(C2Nc3ccc(C)cc3-c3cc(C)nn32)ccc1O,test_scaffolds
Cc1ccc2c(c1)-c1cc(C)nn1C(c1cccc(O)c1)N2,test_scaffolds
Cc1ccc2c(c1)-c1cc(C)nn1C(c1ccc(O)cc1)N2,test_scaffolds
Cc1c(C(=O)OC(C)C(=O)NC2CC2)oc2ccccc12,test_scaffolds
COC(=O)c1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1,test_scaffolds
COCc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1,test_scaffolds
C=CCNc1nc(N)c(C(=O)c2ccc(OC)c(OC)c2)s1,test_scaffolds
[H]N=c1sc(N2CCCC2)nn1Cc1ccc(Cl)cc1,test_scaffolds
O=C(CSc1nnc(-c2ccncc2)o1)N1CCCC1,test_scaffolds
Cc1cc(Nc2cc(Cl)ccc2C)n2ncnc2n1,test_scaffolds
COc1ccc(F)cc1S(=O)(=O)n1nnc2ccccc21,test_scaffolds
O=C(OCCNC1=NS(=O)(=O)c2ccccc21)c1cccs1,test_scaffolds
Cc1cccc(C)c1NC(=O)Cn1cc(C(=O)C(C)C)c2ccccc21,test_scaffolds
CC(=O)Nc1cccc(NC(=O)C2(c3cccs3)CCOCC2)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C2(c3cccs3)CCOCC2)cc1,test_scaffolds
COc1ccc(OC)c(NC(=O)C2(c3cccs3)CCOCC2)c1,test_scaffolds
COC(=O)c1ccccc1NC(=O)C1(c2cccs2)CCOCC1,test_scaffolds
CCOc1ccc(NC(=O)C2(c3cccs3)CCOCC2)cc1,test_scaffolds
COc1ccc(NC(=O)C2(c3cccs3)CCOCC2)c(OC)c1,test_scaffolds
CSc1ccccc1NC(=O)C1(c2cccs2)CCOCC1,test_scaffolds
O=C(Nc1ccccc1F)C1(c2cccs2)CCOCC1,test_scaffolds
O=C(Nc1ccc(F)cc1)C1(c2cccs2)CCOCC1,test_scaffolds
O=C(Nc1cccc(F)c1)C1(c2cccs2)CCOCC1,test_scaffolds
O=C(Nc1ccccc1)C1(c2cccs2)CCOCC1,test_scaffolds
COc1ccc(NC(=O)C2(c3cccs3)CCOCC2)cc1OC,test_scaffolds
Cc1cc(C)c(NC(=O)C2(c3cccs3)CCOCC2)c(C)c1,test_scaffolds
COc1ccccc1NC(=O)C1(c2cccs2)CCOCC1,test_scaffolds
CCOc1ccccc1NC(=O)C1(c2cccs2)CCOCC1,test_scaffolds
COc1cc(-c2nnc(NC(=O)C3CC3)o2)cc(OC)c1OC,test_scaffolds
Cc1ccc(-c2nnc(NC(=O)C3CC3)o2)c(C)c1,test_scaffolds
Cc1ccc(C)c(-c2nnc(NC(=O)C3CC3)o2)c1,test_scaffolds
COc1cc2nc(NC(=O)c3ccco3)sc2cc1OC,test_scaffolds
Cc1ccc(-n2nnc(C(=O)Nc3nnc(C)s3)c2C)cc1,test_scaffolds
O=C1Nc2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1,test_scaffolds
CCn1c(SCC(=O)NCc2ccc(F)cc2)nc2ccccc21,test_scaffolds
CCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc21,test_scaffolds
CCn1c(SCC(=O)NCc2cccs2)nc2ccccc21,test_scaffolds
CCn1c(SCC(=O)c2cc(C)n(C)c2C)nc2ccccc21,test_scaffolds
C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc21,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(N)=O,test_scaffolds
CNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C,test_scaffolds
CCNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)NC(C)C,test_scaffolds
C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C,test_scaffolds
COc1ccc(OC(C)C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
O=C(NCCCNC(=O)c1cccnc1)c1ccccc1,test_scaffolds
Cc1ccccc1C(=O)NCCCNC(=O)c1cccnc1,test_scaffolds
Cc1cccc(C(=O)NCCCNC(=O)c2cccnc2)c1,test_scaffolds
Cc1ccc(C(=O)NCCCNC(=O)c2cccnc2)cc1,test_scaffolds
Cc1ccc(C(=O)NCCCNC(=O)c2cccnc2)cc1C,test_scaffolds
O=C(NCCCNC(=O)c1ccccc1F)c1cccnc1,test_scaffolds
O=C(NCCCNC(=O)c1cccc(F)c1)c1cccnc1,test_scaffolds
O=C(NCCCNC(=O)c1cccnc1)c1ccc(F)cc1,test_scaffolds
O=C(NCCCNC(=O)c1cccnc1)c1ccc(Cl)cc1,test_scaffolds
COc1ccccc1C(=O)NCCCNC(=O)c1cccnc1,test_scaffolds
COc1cccc(C(=O)NCCCNC(=O)c2cccnc2)c1,test_scaffolds
COc1ccc(C(=O)NCCCNC(=O)c2cccnc2)cc1,test_scaffolds
C=CCN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccc(CC#N)cc2)CC1=O,test_scaffolds
Cc1c(C(=O)OC2CCCCC2)sc2ncn(CC(N)=O)c(=O)c12,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)NCc2ccc(Cl)cc2)C1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OCC(N)=O,test_scaffolds
COc1ccc(F)cc1S(=O)(=O)N1CCc2ccccc21,test_scaffolds
Cc1cc2c(SCC(=O)Nc3ccccc3)ncnc2s1,test_scaffolds
Cc1cc2c(SCC(=O)Nc3ccccc3F)ncnc2s1,test_scaffolds
Cc1cc2c(SCC(=O)Nc3cccc(F)c3)ncnc2s1,test_scaffolds
Cc1cc2c(SCC(=O)Nc3ccccc3O)ncnc2s1,test_scaffolds
Cc1cc2c(SCC(=O)Nc3cccc(O)c3)ncnc2s1,test_scaffolds
COc1ccc(NC(=O)CSc2ncnc3sc(C)cc23)cc1,test_scaffolds
COc1ccc(-c2cnn3c(C)c(C(C)=O)cnc23)cc1OC,test_scaffolds
COc1ccc(-c2cnc3cc(C)nn3c2N)cc1OC,test_scaffolds
COc1ccc(-c2c(C)nn3c(C)c(C(C)=O)cnc23)cc1OC,test_scaffolds
COc1ccc(-c2c(C)nn3c(C)cc(C)nc23)cc1OC,test_scaffolds
OC(CSc1nc2ccccc2o1)C(F)(F)F,test_scaffolds
CC(OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NC1CC1,test_scaffolds
O=C(Cc1n[nH]c(=O)c2ccccc12)OC1CCOC1=O,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)N1CCCC(C)C1,test_scaffolds
O=c1[nH]cc(S(=O)(=O)N2CCCCCC2)c(=O)[nH]1,test_scaffolds
Cc1ccc(SCC(=O)Nc2nnc(-c3cccs3)o2)cc1,test_scaffolds
O=C(CSc1ccccc1)Nc1nc2c(s1)CCCC2,test_scaffolds
O=C(CSc1ccccc1)Nc1nnc(-c2cccs2)o1,test_scaffolds
O=C(CSc1ccc(F)cc1)Nc1nnc(-c2cccs2)o1,test_scaffolds
O=C(NC1CC(=O)N(c2ccccc2)C1)C1CCCCC1,test_scaffolds
COc1ccc(C(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,test_scaffolds
O=C(NC1CC(=O)N(c2ccccc2)C1)c1cc2ccccc2o1,test_scaffolds
Cc1ccc(N2CC(NC(=O)C3CCCCC3)CC2=O)cc1,test_scaffolds
Cc1ccc(N2CC(NC(=O)c3cc4ccccc4o3)CC2=O)cc1,test_scaffolds
Cc1ccc(N2CC(NC(=O)C3CCCCC3)CC2=O)cc1C,test_scaffolds
Cc1ccc(N2CC(NC(=O)c3cccc(Cl)c3)CC2=O)cc1C,test_scaffolds
Cc1ccc(N2CC(NC(=O)c3cc4ccccc4o3)CC2=O)cc1C,test_scaffolds
COc1cccc(N2CC(NC(=O)C3CCCCC3)CC2=O)c1,test_scaffolds
COc1ccc(N2CC(NC(=O)C3CCCCC3)CC2=O)cc1,test_scaffolds
COc1ccc(N2CC(NC(=O)c3ccccc3F)CC2=O)cc1,test_scaffolds
COc1ccc(N2CC(NC(=O)c3cccc(F)c3)CC2=O)cc1,test_scaffolds
COc1ccc(N2CC(NC(=O)c3ccc(F)cc3)CC2=O)cc1,test_scaffolds
COc1ccc(N2CC(NC(=O)c3ccccc3Cl)CC2=O)cc1,test_scaffolds
COc1ccc(N2CC(NC(=O)c3c(F)cccc3F)CC2=O)cc1,test_scaffolds
CCOc1ccc(N2CC(NC(=O)C3CCCCC3)CC2=O)cc1,test_scaffolds
CCOc1ccc(N2CC(NC(=O)c3ccc(C)cc3)CC2=O)cc1,test_scaffolds
O=C(NC1CC(=O)N(c2cccc(F)c2)C1)C1CCCCC1,test_scaffolds
COc1ccccc1C(=O)NC1CC(=O)N(c2cccc(F)c2)C1,test_scaffolds
CCOc1ccccc1C(=O)NC1CC(=O)N(c2cccc(F)c2)C1,test_scaffolds
O=C(NC1CC(=O)N(c2cccc(F)c2)C1)c1cc2ccccc2o1,test_scaffolds
O=C(NC1CC(=O)N(c2ccc(F)cc2)C1)C1CCCCC1,test_scaffolds
COc1cccc(C(=O)NC2CC(=O)N(c3ccc(F)cc3)C2)c1,test_scaffolds
COc1ccc(C(=O)NC2CC(=O)N(c3ccc(F)cc3)C2)cc1,test_scaffolds
CCOc1ccccc1C(=O)NC1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
O=C(NC1CC(=O)N(c2ccc(F)cc2)C1)c1cc2ccccc2o1,test_scaffolds
O=C(NC1CC(=O)N(c2ccc(Cl)cc2)C1)C1CCCCC1,test_scaffolds
COc1ccc(N2CC(NC(=O)C3CCCCC3)CC2=O)cc1OC,test_scaffolds
CCCNS(=O)(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,test_scaffolds
O=C(CSc1nc(=O)n2ccccc2n1)NC1CCCC1,test_scaffolds
Cc1cccc(-n2c(C)nnc2SCC(=O)Nc2cc(C)on2)c1,test_scaffolds
Cc1cc(NC(=O)CSc2nncn2-c2ccccc2C)no1,test_scaffolds
O=C(COc1ccccc1Cl)Nc1ccc2oc(=O)ccc2c1,test_scaffolds
Cc1sc2c(c1C)C(=O)NC(C=Cc1ccccc1)N2,test_scaffolds
CSc1nsc(SCC(=O)Nc2ccc(Cl)cc2)n1,test_scaffolds
CSc1nsc(SCC(=O)Nc2ccccc2F)n1,test_scaffolds
CSc1nsc(SCC(=O)Nc2ccc(C#N)cc2)n1,test_scaffolds
CSc1nsc(SCC(=O)Nc2ccccc2C#N)n1,test_scaffolds
CSc1nsc(SCC(=O)Nc2cccc(C)c2)n1,test_scaffolds
CCOc1ccc(NC(=O)CSc2nc(SC)ns2)cc1,test_scaffolds
CSc1nsc(SCC(=O)Nc2c(C)cccc2C)n1,test_scaffolds
CSc1nsc(SCC(=O)Nc2ccc(F)c(F)c2)n1,test_scaffolds
COc1ccc(NC(=O)CSc2nc(SC)ns2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1C,test_scaffolds
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1,test_scaffolds
CCC(CC)C(=O)Nc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)cc1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3cc(F)cc(F)c3)CC2=O)cc1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
O=C(CCS(=O)(=O)c1ccccc1)Nc1ncccn1,test_scaffolds
Cc1ccc2nc(SCC(=O)NC3CCCC3)nc(=O)n2c1,test_scaffolds
Cc1ccn2c(=O)nc(SCC(=O)NC3CCCC3)nc2c1,test_scaffolds
Cc1cccn2c(=O)nc(SCC(=O)NC3CCCC3)nc12,test_scaffolds
O=C1CC2(CCN(C(=O)Nc3ccccc3)CC2)Oc2ccccc21,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3ccccc3)cnc2s1,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3ccccc3C)cnc2s1,test_scaffolds
Cc1ccc(NC(=O)c2cnc3sc(C)cn3c2=O)cc1,test_scaffolds
CCc1ccccc1NC(=O)c1cnc2sc(C)cn2c1=O,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3ccc(C(C)C)cc3)cnc2s1,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3ccccc3F)cnc2s1,test_scaffolds
CCOC(=O)c1sc(-n2[nH]c(-c3ccccc3)cc2=O)nc1C,test_scaffolds
CCOCc1nnc(NC(=O)c2ccc(Cl)cc2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccc(C)c(C)c2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccc(OCC)cc2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2cccc(OC)c2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccc(OC(C)=O)cc2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2cc(Cl)ccc2OC)s1,test_scaffolds
CCOCc1nnc(NC(=O)COc2ccc(Cl)cc2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
COCCSc1nnc(NC(=O)c2ccccc2Cl)s1,test_scaffolds
COCCSc1nnc(NC(=O)c2ccccc2C)s1,test_scaffolds
COCCSc1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
COCCSc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
COCCSc1nnc(NC(=O)c2ccc(C)c(C)c2)s1,test_scaffolds
COCCSc1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
Cc1cc(N2CCCC(O)C2)n2nc(C)c(-c3ccc(F)cc3)c2n1,test_scaffolds
CCn1c(SCC(N)=O)nnc1-c1nonc1N,test_scaffolds
CCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccccc1,test_scaffolds
CCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(OC)cc1,test_scaffolds
CCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3ccccc3O)CC2=O)cc1,test_scaffolds
Fc1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1,test_scaffolds
COc1cc(OC)cc(-c2nn3c(-c4cccnc4)nnc3s2)c1,test_scaffolds
CS(=O)(=O)N(CC(=O)NCC1CCCO1)Cc1ccc(F)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1OC,test_scaffolds
C=CCN1C(=O)C2(OCCCO2)c2cccc(C)c21,test_scaffolds
CCc1nnc(NC(=O)c2nnn(-c3ccccc3)c2C)s1,test_scaffolds
CCc1nnc(NC(=O)c2nnn(-c3ccc(C)cc3)c2C)s1,test_scaffolds
CCc1nnc(NC(=O)c2nnn(-c3ccccc3OC)c2C)s1,test_scaffolds
CCc1nnc(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2C)s1,test_scaffolds
COc1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1,test_scaffolds
c1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1,test_scaffolds
Fc1ccccc1-c1nn2c(-c3cccnc3)nnc2s1,test_scaffolds
c1cncc(-c2nn3c(-c4cccnc4)nnc3s2)c1,test_scaffolds
c1coc(-c2nnc3sc(-c4cnccn4)nn23)c1,test_scaffolds
Cc1occc1-c1nnc2sc(CCc3ccccc3)nn12,test_scaffolds
Cc1occc1-c1nnc2sc(C3COc4ccccc4O3)nn12,test_scaffolds
CCOc1ccccc1NC(=O)CCn1cnc2ccccc2c1=O,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CCn1cnc2ccccc2c1=O,test_scaffolds
O=c1c2ccccc2nnn1Cc1cccc(F)c1,test_scaffolds
CCOC(=O)c1ccc(Cn2nnc3ccccc3c2=O)cc1,test_scaffolds
COc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,test_scaffolds
COC(=O)CCC(=O)Nc1ccc2sc3ccccc3c(=O)c2c1,test_scaffolds
Cc1cc2c(cc1S(=O)(=O)N(C)c1ccccc1)n(C)c(=O)n2C,test_scaffolds
CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)N1CCOCC1,test_scaffolds
Cc1cccc(-c2noc(CN(C(=O)N3CCOCC3)C(C)C)n2)c1,test_scaffolds
Cc1nnc(CSc2nnc(-c3ccc(Cl)cc3)o2)o1,test_scaffolds
COc1cc(OC)cc(-c2nnc(SCc3nnc(C)o3)o2)c1,test_scaffolds
Cc1nnc(CSc2nnc(COc3ccccc3)o2)o1,test_scaffolds
Cc1nnc(CSc2nnc(COc3ccc(Cl)cc3)o2)o1,test_scaffolds
CC(=O)Nc1cccc(-c2nnc(SCc3nnc(C)o3)o2)c1,test_scaffolds
CCN(Cc1nc(-c2ccccc2)no1)C(=O)N1CCOCC1,test_scaffolds
Cc1cccc(-c2noc(CN(C)C(=O)N3CCOCC3)n2)c1,test_scaffolds
CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)N1CCOCC1,test_scaffolds
COc1ccc(-n2nc3ccc(NC(=O)c4ccco4)cc3n2)cc1,test_scaffolds
Nc1ccc(OCC(F)(F)F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCn1c(SC(C)C(=O)NC2CCCC2)nnc1-c1ccco1,test_scaffolds
CCn1c(SC(C)C(=O)NC2CCCCC2)nnc1-c1ccco1,test_scaffolds
CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccco1,test_scaffolds
CCn1c(SCC(=O)NC2(C#N)CCCC2)nnc1-c1ccco1,test_scaffolds
Cc1nc(-c2ccc(C(=O)NCCO)cc2)cs1,test_scaffolds
COCCNC(=O)c1ccc(-c2csc(C)n2)cc1,test_scaffolds
COCCCNC(=O)c1ccc(-c2csc(C)n2)cc1,test_scaffolds
CCN(CC)C(=O)CSc1nc(-c2ccccc2)cs1,test_scaffolds
CN(C)C(=O)CCSc1nc(-c2ccccc2)cs1,test_scaffolds
CNC(=O)CSc1nc(-c2ccccc2)cs1,test_scaffolds
Fc1ccccc1CCNc1c2c(nc3ncnn13)CCCC2,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3ccccc3Cl)cnc2s1,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3cccc(Cl)c3)cnc2s1,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3ccc(Cl)cc3)cnc2s1,test_scaffolds
COc1ccccc1NC(=O)c1cnc2sc(C)cn2c1=O,test_scaffolds
COc1cccc(NC(=O)c2cnc3sc(C)cn3c2=O)c1,test_scaffolds
COc1ccc(NC(=O)c2cnc3sc(C)cn3c2=O)cc1,test_scaffolds
CCOc1ccc(NC(=O)c2cnc3sc(C)cn3c2=O)cc1,test_scaffolds
CSc1ccccc1NC(=O)c1cnc2sc(C)cn2c1=O,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cnc3sc(C)cn3c2=O)c1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1cnc2sc(C)cn2c1=O,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3cccc4ccccc34)cnc2s1,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3ccc(F)cc3F)cnc2s1,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3ccc(F)c(F)c3)cnc2s1,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3cc(F)ccc3F)cnc2s1,test_scaffolds
Cc1ccc(NC(=O)c2cnc3sc(C)cn3c2=O)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cnc3sc(C)cn3c2=O)c1,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3ccc(C)c(C)c3)cnc2s1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cnc3sc(C)cn3c2=O)c1,test_scaffolds
COc1ccc(NC(=O)c2cnc3sc(C)cn3c2=O)cc1OC,test_scaffolds
COc1ccc(NC(=O)c2cnc3sc(C)cn3c2=O)c(OC)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cnc3sc(C)cn3c2=O)c1,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3cccc(Cl)c3C)cnc2s1,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3ccc(C)c(F)c3)cnc2s1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1cnc2sc(C)cn2c1=O,test_scaffolds
COc1ccc(C)cc1NC(=O)c1cnc2sc(C)cn2c1=O,test_scaffolds
Cc1cc(C)c(NC(=O)c2cnc3sc(C)cn3c2=O)c(C)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2cnc3sc(C)cn3c2=O)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cnc3sc(C)cn3c2=O)cc1,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3ccccc3C(N)=O)cnc2s1,test_scaffolds
Cc1nnc2n1N=C(c1ccc(Cl)cc1)CS2,test_scaffolds
Cn1cnnc1SCc1cc(=O)c(OC(=O)c2ccccc2)co1,test_scaffolds
CCCC(=O)NCC(c1cccs1)S(=O)(=O)c1ccccc1,test_scaffolds
CC(=O)NCC(c1cccs1)S(=O)(=O)c1ccccc1,test_scaffolds
CCC(=O)NCC(c1cccs1)S(=O)(=O)c1ccccc1,test_scaffolds
CC(C)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccccc1,test_scaffolds
CC(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(C)cc1,test_scaffolds
CCC(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(C)cc1,test_scaffolds
CC(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
COc1ccc2cc(C(=O)N3CCc4ccccc43)c(=O)oc2c1,test_scaffolds
CCCNc1nc2nc3ccc(C)cn3c(=O)c2cc1C(=O)NC,test_scaffolds
CCC(C)Nc1nc2nc3ccccn3c(=O)c2cc1C(N)=O,test_scaffolds
CCC(C)Nc1nc2nc3ccc(C)cn3c(=O)c2cc1C(N)=O,test_scaffolds
CCC(C)Nc1nc2nc3ccc(C)cn3c(=O)c2cc1C(=O)NC,test_scaffolds
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1,test_scaffolds
COc1c(C)cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1C,test_scaffolds
Cc1ccc(N2CCCC2=O)cc1S(=O)(=O)NC1CC1,test_scaffolds
CC(=O)Nc1ccccc1C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=c1c2ccccc2n(-c2ccccc2)c2ccccc12,test_scaffolds
O=C(NCCO)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
COc1ccc2oc(C(=O)OC(C)C(=O)NC3CC3)c(C)c2c1,test_scaffolds
Cn1c(SCC(=O)NCc2ccco2)nnc1-c1ccco1,test_scaffolds
Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1,test_scaffolds
Cn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1ccco1,test_scaffolds
O=c1cc(Nc2cccc(O)c2)c2ccccc2o1,test_scaffolds
NC(=O)c1ccc(N2CCCCC2)c(NC(=O)Cc2ccccc2)c1,test_scaffolds
Cc1ccc(NC(=O)CSc2nc3ncccc3[nH]2)c(C)c1,test_scaffolds
Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccs1,test_scaffolds
Nn1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1ccco1,test_scaffolds
CC(Sc1nnc(-c2ccco2)n1N)C(=O)NCc1ccccc1,test_scaffolds
CC(Sc1nnc(-c2ccco2)n1N)C(=O)N(C)C1CCCCC1,test_scaffolds
CC(Sc1nnc(-c2ccco2)n1N)C(=O)NC1CCCCC1,test_scaffolds
Nn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccco1,test_scaffolds
N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1N,test_scaffolds
Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)n1N,test_scaffolds
N#Cc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2N)c1,test_scaffolds
Nn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccco1,test_scaffolds
CC1CCCC(NC(=O)CSc2nnc(-c3ccco3)n2N)C1C,test_scaffolds
Nn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1,test_scaffolds
CC(NC(=O)CSc1nnc(-c2ccco2)n1N)c1ccccc1,test_scaffolds
CCN(C(=O)CSc1nnc(-c2ccco2)n1N)C1CCCCC1,test_scaffolds
N#CC1(NC(=O)CSc2nnc(-c3ccco3)n2N)CCCC1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(CSc3ccccc3)o2)s1,test_scaffolds
O=C(NCCc1ccccc1)Nc1ccccc1F,test_scaffolds
Cc1cc(NC(=O)c2csc3c2CCCC3)no1,test_scaffolds
CCC(=O)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O,test_scaffolds
C=CC=C(C=CC)c1cnn2c(=O)c(CC(=O)OCC)c(C)[nH]c12,test_scaffolds
C=CCNC(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
Cc1ccc(NC(=O)NCC2CCCO2)cc1Cl,test_scaffolds
COC(=O)c1ccn2c(-c3ccccn3)cccc12,test_scaffolds
Cc1ccc(S(=O)(=O)NC(CO)C(=O)c2ccccc2)cc1,test_scaffolds
C#CCN1C(=O)C(O)(CC(=O)c2cccs2)c2ccccc21,test_scaffolds
CC1CCCN(C(=O)COC(=O)c2ccc3ncsc3c2)C1,test_scaffolds
CCOC(=O)CNC(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
O=C(CCC(=O)NCC1CCCO1)NCc1ccc(F)cc1,test_scaffolds
O=C(Cn1cc(C(F)(F)F)ccc1=O)NCCc1ccc(F)cc1,test_scaffolds
CC1CC(C)CN(C(=O)COc2ccccc2C(N)=O)C1,test_scaffolds
Cc1cc(C)cc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1,test_scaffolds
O=C(CCC(=O)N1CCCCC1)Nc1cccc(C(F)(F)F)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)c1,test_scaffolds
N#Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1cccs1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1cccc(Cl)c1,test_scaffolds
CC(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
CS(=O)(=O)NCC(c1cccs1)S(=O)(=O)c1ccccc1,test_scaffolds
C=CCN1C(=O)C(O)(CC(=O)c2ccc(C)s2)c2ccccc21,test_scaffolds
CCCN1C(=O)C(O)(CC(=O)c2c(C)coc2C)c2ccccc21,test_scaffolds
Cc1coc(C)c1C(=O)CC1(O)C(=O)N(C(C)C)c2ccccc21,test_scaffolds
C#CCN1C(=O)C(O)(CC(=O)c2ccc(C)s2)c2ccccc21,test_scaffolds
CCCCN1C(=O)C(O)(CC(=O)c2cccs2)c2ccccc21,test_scaffolds
CCCCN1C(=O)C(O)(CC(=O)c2c(C)coc2C)c2ccccc21,test_scaffolds
Cc1ccc(C(=O)CC2(O)C(=O)N(C)c3ccc(Cl)cc32)s1,test_scaffolds
Cc1coc(C)c1C(=O)CC1(O)C(=O)N(C)c2ccc(Cl)cc21,test_scaffolds
COC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)c1,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
COCc1nnc(NC(=O)c2cc(Cl)ccc2Cl)s1,test_scaffolds
CCC(=O)Nc1ccc(C(=O)Nc2nnc(CC)s2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)Cn2ccc3ccccc32)cc1,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1C,test_scaffolds
O=C(CCC(=O)Nc1cccnc1)NCc1ccco1,test_scaffolds
Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccncc1,test_scaffolds
CCCn1c2ccccc2n2c(C(C)=O)c(C)nc12,test_scaffolds
CC1CCCN(C(=O)COc2ccccc2C(N)=O)C1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccccc1C(N)=O,test_scaffolds
CC(C)OCCCNC(=O)c1cc2c(=O)oc3ccccc3c2s1,test_scaffolds
COCCNC(=O)C1c2ccccc2C(=O)N2CCCCC12,test_scaffolds
CCn1c(=O)cc(OCC(=O)Nc2ccccc2C#N)c2ccccc21,test_scaffolds
CCn1c(=O)cc(SCC(=O)Nc2nccs2)c2ccccc21,test_scaffolds
CC(Sc1ccc(F)cc1)C(=O)NC1CCCc2ccccc21,test_scaffolds
CC(OC(=O)c1cccn1C)C(=O)Nc1ccc(Cl)cn1,test_scaffolds
Cn1cccc1C(=O)OCC(=O)NCc1ccccc1,test_scaffolds
Fc1ccc(-n2nnnc2-c2c[nH]c3c(F)cc(F)cc23)cc1,test_scaffolds
O=c1c2ccccc2ncn1CCCSc1ccccc1,test_scaffolds
Cc1ccc(-c2nnn(CC(=O)NCC3CC3)n2)o1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2cc(C)cc(C)c2)CC1,test_scaffolds
C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2CNC(=O)c2ccco2)cc1,test_scaffolds
CN(C1CCCCC1)S(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2,test_scaffolds
O=C1Cc2cc(S(=O)(=O)N3CCCC3)cc3c2N1CCC3,test_scaffolds
O=C1Cc2cc(S(=O)(=O)NC3CCCCC3)cc3c2N1CCC3,test_scaffolds
CC1CCCCC1NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2,test_scaffolds
CCCNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCCC(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
Cc1sc(NC(=O)CCOc2ccccc2)c(C(N)=O)c1C,test_scaffolds
CCC(C)NC(=O)c1csc(CN2C(=O)COc3ccccc32)n1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CSc1nc2ncccc2[nH]1,test_scaffolds
O=C(CSc1nc2ncccc2[nH]1)Nc1ccccc1Cl,test_scaffolds
CCCCn1c(Sc2nncn2C)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
C=CCNS(=O)(=O)c1ccc(OC)c2ncccc12,test_scaffolds
COc1cccc(CNC(=O)COc2ccc3ccc(=O)oc3c2)c1,test_scaffolds
Cc1ccc(C2=Cc3cc(C)c(C#N)c(=O)n3C2)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cc3c(s2)CCC3)c1C,test_scaffolds
CC(C)C(C)NC(=O)COC(=O)c1cc2c(s1)CCC2,test_scaffolds
O=C(C1CCCCC1)N1CCN(c2ccc(N3CCCC3)nn2)CC1,test_scaffolds
Cn1ccc2c(OCC(=O)NCc3ccco3)cccc2c1=O,test_scaffolds
CCCn1ccc2c(OCC(=O)NC3CCCC3)cccc2c1=O,test_scaffolds
CCCn1ccc2c(OCC(=O)NCc3ccco3)cccc2c1=O,test_scaffolds
C=CCn1ccc2c(OCC(=O)NC3CCCC3)cccc2c1=O,test_scaffolds
COCCn1ccc2c(OCC(=O)NC3CCCC3)cccc2c1=O,test_scaffolds
Cc1nnsc1C(=O)Nc1ccccc1Br,test_scaffolds
Cc1nnsc1C(=O)Nc1cccc(Br)c1,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc(Br)cc1,test_scaffolds
Cc1nnsc1C(=O)Nc1ccccc1C(F)(F)F,test_scaffolds
CCOc1ccccc1NC(=O)c1snnc1C,test_scaffolds
CCOc1ccc(NC(=O)c2snnc2C)cc1,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2snnc2C)cc1,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc(S(N)(=O)=O)cc1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2snnc2C)cc1,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc(SC(F)F)cc1,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc(OC(F)F)cc1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1snnc1C,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)c1snnc1C,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1nnsc1C(=O)Nc1c(Cl)cccc1Cl,test_scaffolds
COc1ccc(NC(=O)c2snnc2C)cc1Cl,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,test_scaffolds
CS(=O)(=O)c1ccccc1-c1nnc(NC(=O)C2CCCCC2)o1,test_scaffolds
CS(=O)(=O)c1cccc(-c2nnc(NC(=O)C3CCCCC3)o2)c1,test_scaffolds
CS(=O)(=O)c1ccc(-c2nnc(NC(=O)C3CCCCC3)o2)cc1,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)c(C)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)C(c1ccc(O)cc1)N1CCC1=O,test_scaffolds
CC(=O)NC1(C(=O)Nc2ccc(Br)cc2)CCCCC1,test_scaffolds
COc1ccc(NC(=O)C2(NC(=O)CNC(C)=O)CCCCC2)cc1,test_scaffolds
O=C(OCc1ccc(Br)cc1)c1ccco1,test_scaffolds
COc1ccc(C2=Cc3cc(C)c(C#N)c(=O)n3C2)cc1,test_scaffolds
Cc1cc(NC(=O)NS(=O)(=O)Oc2ccc(F)cc2F)no1,test_scaffolds
Cc1cc(NC(=O)NS(=O)(=O)Oc2ccccc2)no1,test_scaffolds
C=CCOC(=O)C1=C(C)Nc2ncnn2C1c1cccnc1,test_scaffolds
CC(NC(=O)CCC(=O)NCC1CCCO1)c1ccccc1,test_scaffolds
CC(NC(=O)CCC(=O)NCc1cccs1)c1ccccc1,test_scaffolds
CNc1nc(N)c(C(=O)c2ccc(Br)cc2)s1,test_scaffolds
Cc1ccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)cc1C,test_scaffolds
COc1ccc(CNC(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)COc2ccc(Br)cc2)CC1,test_scaffolds
Nn1c(SCc2coc(-c3cccs3)n2)nnc1-c1ccco1,test_scaffolds
CC(Sc1nnc(-c2ccco2)n1N)C(=O)NC1CCCC1,test_scaffolds
CC(OC(=O)c1c2c(nc3ccccc13)CCCCC2)C(N)=O,test_scaffolds
NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2,test_scaffolds
CCCCc1nnc2n1N=C(c1ccccc1)CS2,test_scaffolds
COc1ccc(NC(=O)c2cnn3c(C)cc(C)nc23)cc1,test_scaffolds
COc1ccc(NC(=O)c2cnn3cccnc23)c(OC)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cnn3cccnc23)c1,test_scaffolds
O=C(Nc1ccccc1Cl)c1cnn2cccnc12,test_scaffolds
CCOc1ccc(N2CC(C(=O)Nc3cccc(O)c3)CC2=O)cc1,test_scaffolds
CN(C)C(=O)CSc1nc(-c2cccnc2)ccc1C#N,test_scaffolds
COc1ccc(CCNC(=O)Cn2ccc3ccccc32)cc1OC,test_scaffolds
[H]N=c1n(N)c2ccccc2n1CC(=O)c1cccs1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3cccc(C)c3C)C2)cc1,test_scaffolds
CC(=O)n1c2c(c(=O)n1-c1ccccc1)S(=O)CCC2,test_scaffolds
Cn1cnnc1SCC(=O)OCc1ccccc1,test_scaffolds
CCC(CC)C(=O)Nc1sc2c(c1C(=O)OC)CCC2,test_scaffolds
CCOc1ccc(NC(=O)CSc2nnc3n2CCC3)cc1,test_scaffolds
CCOc1cccc(C(=O)Nc2nnc(CC)s2)c1,test_scaffolds
CCN(C(=O)CNC(C)=O)C1(C(=O)Nc2ccccc2)CCCCC1,test_scaffolds
Cc1cccc(C)c1NC(=O)C(c1ccc(F)cc1)N1CCC1=O,test_scaffolds
CCCc1cc2c(cc1NC(=O)c1ccco1)OCO2,test_scaffolds
CC(=O)NCC(=O)N(C)C1(C(=O)Nc2ccccc2)CCCCC1,test_scaffolds
c1ccc(Cn2cc(Cn3nnc(-c4ccccc4)n3)nn2)cc1,test_scaffolds
COC(=O)C(O)(c1ccc(N)c2ncccc12)C(F)(F)F,test_scaffolds
Cc1c(CCC#N)c(-n2ccnc2)n2c(nc3ccccc32)c1C#N,test_scaffolds
Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCOCC3)cc12,test_scaffolds
CCOC(=O)CSc1nc(=O)cc(N)n1-c1ccccc1Cl,test_scaffolds
N#CCSc1nc(=O)cc(N)n1-c1ccc(F)cc1,test_scaffolds
CCOC(=O)CSc1nc(=O)cc(N)n1-c1ccc(F)cc1,test_scaffolds
N#CCSc1nc(=O)cc(N)n1-c1cccc(Cl)c1,test_scaffolds
C=CCNC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)CC,test_scaffolds
C=CCNC(=O)c1sc2nc(C)c(C)c(C)c2c1N,test_scaffolds
CCOC(=O)C1CCN(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC1,test_scaffolds
Cn1c(=O)c2c(nc3scc(COc4ccccc4)n32)n(C)c1=O,test_scaffolds
O=C(Cc1ccccc1F)NCc1nc2ccccc2[nH]1,test_scaffolds
CCCCc1n[nH]c(SCc2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
COc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1,test_scaffolds
COc1cc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c(C)cc1C,test_scaffolds
Cc1cc(=O)[nH]c2c1c(C)nn2C(C)c1ccccc1,test_scaffolds
CCn1c(Oc2ccc(F)cc2F)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
Cc1ccc(-c2oc3nc4c(c(=O)n(C)c(=O)n4C)n3c2C)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCc1nc2ccccc2[nH]1,test_scaffolds
Cc1ccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)o2)cc1,test_scaffolds
Cc1ccc(-c2n[nH]c3c2C(c2cccnc2)NC3=O)cc1,test_scaffolds
COc1ccc(-c2n[nH]c3c2C(c2cccnc2)NC3=O)cc1,test_scaffolds
COc1cccc(-c2n[nH]c3c2C(c2cccnc2)NC3=O)c1,test_scaffolds
C=CCNC(=O)c1sc2nc(C)c(Cl)c(C)c2c1N,test_scaffolds
COC(=O)Nc1sc2c(c1C(=O)OC)CCC2,test_scaffolds
O=c1cc(CSc2ncnc3[nH]cnc23)c2ccccc2[nH]1,test_scaffolds
CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccncc1,test_scaffolds
OCCn1c(COc2ccc(Cl)cc2)nc2ccccc21,test_scaffolds
COc1ccc(-c2cc(=O)[nH]c3ccccc23)cc1,test_scaffolds
Nc1cc(=O)[nH]c(SCc2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
CCc1ccccc1NC(=O)CSc1nc2ncccc2[nH]1,test_scaffolds
CCCCC(=O)Nc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
Cc1ccnc(NC(=O)Cc2c(F)cccc2Cl)n1,test_scaffolds
Cc1cc(=O)[nH]c2c1c(C)nn2Cc1ccccc1,test_scaffolds
Cn1ncc(Br)c1C(=O)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
Cn1ncc(Cl)c1C(=O)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1nn(C)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2,test_scaffolds
CC(NC(=O)c1cccnc1)c1cccc2ccccc12,test_scaffolds
CC(=O)c1ccc(O)cc1OC(=O)c1ccccc1,test_scaffolds
CC(=O)Oc1ccc(-c2cc3ccccc3oc2=O)cc1,test_scaffolds
CC(=O)Oc1ccc(-c2cc3ccc(OC(C)=O)cc3oc2=O)cc1,test_scaffolds
COc1cc2c(c(OC)c1)C(=O)CC(CC(C)OC)C2,test_scaffolds
CCc1nnc(NC(=O)COc2ccccc2C)s1,test_scaffolds
CSc1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
Cc1cccc(NC(=O)c2cccc(NC(=O)c3cccnc3)c2)c1,test_scaffolds
CCOc1ccc(NC(=O)Cn2ccc3ccc(C#N)cc32)cc1,test_scaffolds
Cc1cc(C)c(C#N)c(Sc2ccc(N)cc2)n1,test_scaffolds
O=C(Nc1cc2cc(Br)ccc2oc1=O)c1ccco1,test_scaffolds
Cc1n[nH]c(O)c1C(c1c(O)n[nH]c1C)c1cccc2ccccc12,test_scaffolds
O=C(Nc1ccccc1Oc1ccccc1)c1cccnc1,test_scaffolds
CN(C)S(=O)(=O)Oc1c(Cl)cc(Cl)c2cccnc12,test_scaffolds
O=S(=O)(Oc1ccnc2cc(Cl)ccc12)N1CCOCC1,test_scaffolds
COc1ccc(S(=O)(=O)N2c3ccccc3CC2C)cc1,test_scaffolds
CCC(C)c1cc(S(=O)(=O)N2CCCC2)ccc1OC,test_scaffolds
CCOc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F,test_scaffolds
COc1c(Cl)ccc(S(=O)(=O)N2CCCC2)c1Cl,test_scaffolds
CCCOc1cc(S(=O)(=O)N2CCCC2)ccc1Br,test_scaffolds
Cc1oncc1-c1nn2c(COc3ccccc3)nnc2s1,test_scaffolds
Cc1oncc1C(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
Cc1oncc1C(=O)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
COCCCNC(=O)c1ccc2c(c1)ncn2-c1cc(C)cc(C)c1,test_scaffolds
Cc1c(CS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
COC1c2ccccc2C(=O)N1C1CCCc2ccccc21,test_scaffolds
O=C(Cc1ccccc1)Nc1cc2c(cc1Cl)OCCCO2,test_scaffolds
NC(=O)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
C=CCN(C(C)=O)c1nc(-c2ccc(C)cc2)cs1,test_scaffolds
O=C(CCC(=O)N1CCN(c2ccccc2)CC1)Nc1cccnc1,test_scaffolds
Cc1ccc2c(c1)N(CCCC(=O)NCc1ccccc1)C(=O)CO2,test_scaffolds
O=C(CCC(=O)N1CCc2ccccc2C1)Nc1cccnc1,test_scaffolds
OCCNc1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
O=C(Cn1ccc2ccccc21)NCCc1ccccc1,test_scaffolds
Cc1ccc2c(c1)C(O)CC(C)N2C(=O)c1ccc(F)cc1,test_scaffolds
Cc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1,test_scaffolds
Cn1ccnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2,test_scaffolds
CCCn1c(Oc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
CCOCc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
CCN(C(=O)Cn1cc(C(=O)OC)c2ccccc21)c1ccccc1,test_scaffolds
CNC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
CNc1nc(N)c(C(=O)c2ccc(F)cc2)s1,test_scaffolds
Cc1cc(C)nc(SCC(=O)Nc2nonc2-n2cccc2)n1,test_scaffolds
Cc1ccc(CCNC(=O)CCN2C(=O)COc3ccccc32)cc1,test_scaffolds
CN1Cc2cc(S(=O)(=O)NC3CC3)ccc2N(C)C1=O,test_scaffolds
Cc1cc2ccccc2n1CC(=O)Nc1ccc(C#N)cc1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)Nc1ccccc1,test_scaffolds
COc1ccc(NC(=O)Cn2c(C)cc3ccccc32)cc1,test_scaffolds
Cc1ccccc1Nc1nc(C(=O)NCC2CCCO2)cs1,test_scaffolds
Cc1ccccc1Nc1nc(C(=O)N2CCOCC2)cs1,test_scaffolds
Cc1cccc(Nc2nc(C(=O)NCC3CCCO3)cs2)c1,test_scaffolds
Cc1cccc(Nc2nc(C(=O)N3CCOCC3)cs2)c1,test_scaffolds
Cc1ccc(-n2c(C)nnc2SCC(=O)NCC2CCCO2)cc1,test_scaffolds
O=C(CN1C(=O)COc2ccccc21)NCCCN1CCCC1=O,test_scaffolds
CCOc1ccc(S(=O)(=O)NC2CC3CCC2C3)cc1,test_scaffolds
c1ccc(-n2nnnc2CSc2nnnn2-c2ccccc2)cc1,test_scaffolds
O=C(c1csc(Nc2ccccc2Cl)n1)N1CCOCC1,test_scaffolds
C=CCNC(=O)c1sc2nc(C)cc(C)c2c1N,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)CC12CC3CC(CC(C3)C1)C2,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(C)c(C)c2)s1,test_scaffolds
CCc1ccc(OCC(=O)Nc2nnc(C)s2)cc1,test_scaffolds
Cc1ccccc1OCC(=O)Nc1nnc(C(C)(C)C)s1,test_scaffolds
COC(=O)Nc1nnc(SCCOc2ccccc2)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccc(Cl)cc2)s1,test_scaffolds
COc1ccccc1OCC(=O)Nc1nnc(CC(C)C)s1,test_scaffolds
CCCSc1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1,test_scaffolds
Cc1cc(C)cc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)Cc2ccc(Cl)cc2)cc1,test_scaffolds
Cc1ccc(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)s1,test_scaffolds
CCSc1ccccc1C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
CCSc1ccccc1C(=O)Nc1nnc(COC)s1,test_scaffolds
CCCC(C)c1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
OCC#CCSc1nc2cc(Cl)ccc2o1,test_scaffolds
O=C(CSc1cccc2cccnc12)NCC1CCCO1,test_scaffolds
CCOCCCNC(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1ccc(CNC(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)NCC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
CCc1cccc(CC)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
Cc1ccc(OCCSc2nnc(C)s2)cc1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)Nc1ccc(F)cc1,test_scaffolds
COC(=O)C(Cc1ccccc1)NC(=O)Cn1ccc2ccccc21,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(C#N)cc3)CC2=O)cc1,test_scaffolds
O=C(Nc1ccccc1C1CC1)c1ccccc1F,test_scaffolds
COCCSc1nnc(NC(=O)c2ccc(Cl)cc2)s1,test_scaffolds
COC(=O)CSc1nc2cc(Cl)ccc2o1,test_scaffolds
CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2)n2ncnc2N1,test_scaffolds
CN(C)c1ccc(C=c2sc3nc4ccccc4n3c2=O)o1,test_scaffolds
O=C1c2ccccc2CCC1CCc1ccccn1,test_scaffolds
CCC(=O)c1c(Nc2ccccc2O)cc(C)oc1=O,test_scaffolds
O=C(NCc1ccc(-n2cccc2)cc1)c1ccccn1,test_scaffolds
COc1ccc(-n2c(N)cc(=O)nc2SCC#N)cc1,test_scaffolds
O=c1nc2ccccn2c2ccc(S(=O)(=O)N3CCOCC3)cc12,test_scaffolds
C=CCN(CC=C)C(=O)c1sc2nc(C)cc(C)c2c1N,test_scaffolds
CC1(c2cccnc2)OC(=O)N(Cc2ccccc2)C1(C)O,test_scaffolds
Nc1csnc1-c1nnc(Nc2ccc3c(c2)OCO3)o1,test_scaffolds
O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccccn1,test_scaffolds
COc1ccccc1-c1noc(CCC(=O)Nc2ccccn2)n1,test_scaffolds
c1ccc2c(c1)NC(c1ccncc1)n1nnnc1-2,test_scaffolds
O=C(Nc1ccccn1)C12CC3CC(CC(C3)C1)C2,test_scaffolds
COC(=O)c1c(O)cc2cc3c(c(O)c2c1C)C(=O)CC(O)C3,test_scaffolds
C=CCNc1nc(N)c(C(=O)c2ccc(OC)cc2)s1,test_scaffolds
Cc1ccc(C(=O)CSc2ncc(CO)n2C2CCCC2)cc1,test_scaffolds
CCNC(=O)c1nc(Cn2nc(C)c(Br)c2C)no1,test_scaffolds
O=C(COc1ccc(Cl)cc1Br)Nn1cnnc1,test_scaffolds
Cc1cc(OCC(=O)Nn2cnnc2)cc(C)c1Cl,test_scaffolds
Nc1c(C(=O)NCc2ccccc2)noc1C(=O)c1ccccc1,test_scaffolds
CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(F)cc2F)s1,test_scaffolds
CC(C)CSc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(SC(C)C)s2)c1,test_scaffolds
Cc1ccc(OCC(=O)Nc2nnc(SC(C)C)s2)cc1,test_scaffolds
COc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1,test_scaffolds
Cc1ccc(C(=O)CC2(O)C(=O)N(C(C)C)c3ccccc32)s1,test_scaffolds
CCSc1ccccc1C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1cc(NS(=O)(=O)c2c(C)cc(-n3cnnn3)cc2C)no1,test_scaffolds
Cc1nc(-c2ccc(C(=O)NCCOCC(F)(F)F)cc2)cs1,test_scaffolds
COc1cccc2cc(C(=O)N3c4ccccc4CC3C)c(=O)oc12,test_scaffolds
CCNc1nc(N)c(C(=O)c2ccc(F)cc2)s1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C#N,test_scaffolds
COc1cc(OC)cc(C(=O)NCCc2cccs2)c1,test_scaffolds
O=C(Nc1ccncc1)OCCNC(=O)c1ccncc1,test_scaffolds
Cc1ccc(C)c(NC(=O)C2CC(=O)N(c3ccccc3C)C2)c1,test_scaffolds
Cc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1,test_scaffolds
O=C(Nc1nnc(CCCOc2ccccc2)s1)c1ccccc1,test_scaffolds
CCC(C)(C)c1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
O=C(NCc1ccncc1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
O=C(NCc1ccncc1)C1CC(=O)N(c2ccc(Cl)cc2)C1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Nc2nnc(COC)s2)c1,test_scaffolds
CCOCc1nnc(NC(=O)c2cccc(NC(=O)CC)c2)s1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Nc2nnc(CC)s2)c1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(NC(=O)CC)c2)s1,test_scaffolds
CCCSc1ccccc1C(=O)Nc1nnc(COC)s1,test_scaffolds
N#Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1,test_scaffolds
NC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
COc1ccc(CCC(=O)Nc2ncccn2)cc1,test_scaffolds
COc1ccccc1CNc1nc(-c2cccnc2)nn1C(C)=O,test_scaffolds
COc1ccc(C(=O)N2c3ncnn3C(c3ccccc3)CC2C)cc1,test_scaffolds
COc1cccc(C(=O)N2c3ncnn3C(c3ccccc3)CC2C)c1,test_scaffolds
Cc1ccccc1C(=O)N1c2ncnn2C(c2ccccc2)CC1C,test_scaffolds
Cc1cccc(C(=O)N2c3ncnn3C(c3ccccc3)CC2C)c1,test_scaffolds
Cn1ccc(C(=O)OCC(=O)Nc2ccccc2)n1,test_scaffolds
Cn1ccc(C(=O)OCC(=O)Nc2ccccc2Cl)n1,test_scaffolds
Cn1ccc(C(=O)OCC(=O)Nc2cccc(Cl)c2)n1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)c2nn(C)cc2Cl)cc1,test_scaffolds
Cn1cc(Cl)c(C(=O)OCC(=O)Nc2cccc(Cl)c2)n1,test_scaffolds
Cn1nccc1C(=O)OCC(=O)Nc1ccc(Br)cn1,test_scaffolds
Cc1cc(-c2nnc(SCC(=O)N3CCOCC3)o2)no1,test_scaffolds
Cc1csc(NC(=O)CSc2nnnn2C)n1,test_scaffolds
CC(C)n1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N1CCCC1,test_scaffolds
CC(C)Oc1cccc(C(=O)Oc2nnnn2C)c1,test_scaffolds
CCC(=O)Nc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
CCC(=O)Nc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
CCC(=O)Nc1ccc(C(=O)Nc2nnc(COC)s2)cc1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(NC(=O)CC)cc2)s1,test_scaffolds
CC1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1,test_scaffolds
O=S(=O)(Cc1ccccc1Cl)NCc1cccnc1,test_scaffolds
O=S(=O)(Cc1ccccc1Cl)NCc1ccncc1,test_scaffolds
O=C(COC(=O)c1ccc2c(c1)OCO2)Nc1nccs1,test_scaffolds
CCCNC(=O)c1ccc(-c2csc(C)n2)cc1,test_scaffolds
O=C(COc1ccccc1)Nc1ccccc1C1CC1,test_scaffolds
COc1ccc(-c2csc(NC(=O)CC(C)C)n2)cc1OC,test_scaffolds
Cn1c(=O)c2c(nc(NCCc3ccccc3)n2CC#N)n(C)c1=O,test_scaffolds
COCCNc1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)c3cnccn3)c(C)c2)no1,test_scaffolds
O=S(=O)(Nc1nnc(Cc2ccccc2)s1)c1ccccc1,test_scaffolds
O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccccn1,test_scaffolds
COc1ccc2c(C)c(CC(=O)NCc3ccco3)c(=O)oc2c1C,test_scaffolds
Cc1c(CC(=O)NCc2ccco2)c(=O)oc2cc(O)c(Cl)cc12,test_scaffolds
COc1cc(C)cc2oc(=O)c(CC(=O)NCc3ccco3)c(C)c12,test_scaffolds
Cc1cc(O)c2c(C)c(CC(=O)NCc3ccco3)c(=O)oc2c1,test_scaffolds
COC(=O)c1ccn(CC(=O)NC2CCCCCC2)n1,test_scaffolds
O=c1c2ccccc2nnn1Cc1cccc(Br)c1,test_scaffolds
Cc1cc(S(=O)(=O)NCCCn2ccnc2)c(Cl)cc1Cl,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC2)c(C)c(C)c1C,test_scaffolds
CCOC(=O)c1cnc2c(OC)cccc2c1NC(C)CO,test_scaffolds
COc1cccc2c1ncc1c(=O)n3cc(C)ccc3nc12,test_scaffolds
COc1ccc(C2=Nn3cnnc3SC2C)cc1,test_scaffolds
CN(C)C(=O)c1ccc(NC(=O)c2cc(C3CC3)nn2C)cc1,test_scaffolds
Cc1ccnc(NC(=O)CSc2ncc(-c3ccccc3)nn2)c1,test_scaffolds
CSc1cccc(NC(=O)Cn2ccc3ccccc32)c1,test_scaffolds
O=C(Cc1cccs1)Nc1ccc(C(=O)N2CCCCC2)cc1,test_scaffolds
COc1ccccc1OC(C)C(=O)N1CCCCC1,test_scaffolds
CCOc1cccc(C(=O)Nc2nnc(C(F)(F)F)s2)c1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cs1,test_scaffolds
CCOc1ccccc1C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(COc1ccc(F)c(Cl)c1)Nn1cnnc1,test_scaffolds
O=C(COc1ccc(F)cc1Cl)N1CCCCC1,test_scaffolds
COC(=O)Nc1nc(-c2cccc(Br)c2)cs1,test_scaffolds
O=C(CS(=O)(=O)c1ccc2ccccc2c1)Nc1ccccn1,test_scaffolds
COC(=O)c1ccsc1NC(=O)c1csc2ccccc12,test_scaffolds
Cc1c(C(C)NC(=O)Cc2c(Cl)cccc2Cl)cnn1C,test_scaffolds
Cc1cc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3)c2)cs1,test_scaffolds
CCc1c(C(=O)Nc2sccc2C(=O)OC)csc1C,test_scaffolds
COC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OC,test_scaffolds
CCCOc1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
Cc1nnc(NC(=O)C(C)Oc2ccc(Br)cc2)s1,test_scaffolds
NC(=O)c1ccsc1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
CCC(Oc1cccc(Cl)c1)C(=O)Nn1cnnc1,test_scaffolds
O=C(CC12CC3CC(CC(C3)C1)C2)NCc1ccncc1,test_scaffolds
Cc1nc(NC(=O)CCn2cnnn2)sc1C,test_scaffolds
COC(=O)c1cc(-c2ccco2)c2c(=O)[nH]c(=O)n(C)c2n1,test_scaffolds
COc1cc(F)c(S(=O)(=O)N2CCc3ccccc32)cc1OC,test_scaffolds
Cn1c(=O)n(C)c2cc(CNC(=O)Cc3ccc(F)cc3)ccc21,test_scaffolds
OCc1cnc(SCc2ccccc2F)n1Cc1ccco1,test_scaffolds
O=C1COc2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2N1,test_scaffolds
CCc1nnc2n1N=C(c1ccc(OC)cc1)C(C)S2,test_scaffolds
CCn1ncc(-c2ccno2)c1C(=O)Nc1cc(F)ccc1F,test_scaffolds
COc1ccc(C2=Nn3c(C)nnc3SC2C)cc1,test_scaffolds
CCc1ccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)cc1,test_scaffolds
CCn1ncc(-c2ccno2)c1C(=O)Nc1ccccc1C(N)=O,test_scaffolds
O=C1CC(n2nnnc2-c2cccs2)C2COC1O2,test_scaffolds
CCCC(=O)Nc1ccc2c(c1)ncn2-c1ccc(OC)cc1,test_scaffolds
O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1ccco1,test_scaffolds
COc1ccccc1NC(=O)Cn1cc(C(C)=O)c2ccccc21,test_scaffolds
CCCn1cnc2cc(NCc3ccco3)ccc21,test_scaffolds
O=C(CCNc1ccc(Cc2ccncc2)cc1)c1ccco1,test_scaffolds
COc1ccccc1NC(=O)Cn1c(C)c(C#N)c2ccccc21,test_scaffolds
CCOC(=O)C1=NCCc2cc(OC)c(OC)cc21,test_scaffolds
O=C1C(O)=C2CCCC=C2N1c1ccc(Cl)cc1,test_scaffolds
COc1cccc2c1ncc1c(=O)n3cccc(O)c3nc12,test_scaffolds
COc1cc(CC#N)c(C2(C#N)CCCC2)cc1OC,test_scaffolds
Cc1ccc(-n2nnnc2SC2CCCCC2=O)c(C)c1,test_scaffolds
Cc1ccc(-n2nnnc2SCC(=O)NC2CC2)c(C)c1,test_scaffolds
CC(C)n1cnnc1SCC(=O)NCCc1ccc(Cl)cc1,test_scaffolds
CCOC(=O)C1=C(CSc2nncn2C(C)C)NC(=O)NC1C,test_scaffolds
COc1cc(OC)cc(-c2nnc3sc(-c4ccco4)nn23)c1,test_scaffolds
CCn1ncc(-c2ccno2)c1C(=O)Nc1ccc(Cl)cc1,test_scaffolds
CCn1ncc(-c2ccno2)c1C(=O)Nc1cccc(Cl)c1,test_scaffolds
COc1cc(-n2cnnn2)ccc1NC(=O)c1cccs1,test_scaffolds
Cc1cc(C)n2c(SCS(=O)(=O)N3CCCCC3)nnc2n1,test_scaffolds
COC(=O)CCCn1nc(NC(=O)c2cccnc2)cc1C,test_scaffolds
COc1cc(S(=O)(=O)NC2CC2)c(OC)cc1-n1cnnn1,test_scaffolds
COc1ccccc1-c1nc2ccccc2c(=O)[nH]1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCn2cncn2)c1,test_scaffolds
Cn1c2c(c(=O)n(C)c1=O)C(CC(=O)Nc1ccc(F)cc1)C(=O)N2,test_scaffolds
Cc1noc(N)c1C(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
N#Cc1c(NC(=O)Cn2cnnn2)sc2c1CCC2,test_scaffolds
N#Cc1cc2c(cc1NC(=O)Cn1cnnn1)OCO2,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1Oc1ccc(Cl)cc1Cl,test_scaffolds
c1cnc(-c2nc3c4c5c(sc4ncn3n2)CCCCC5)cn1,test_scaffolds
Cc1nnc(SCC(=O)N2CCCCCC2)s1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCC(C)CC2)c2cccnc12,test_scaffolds
O=c1cc(-c2ccco2)sc2nnc(-c3ccccc3)n12,test_scaffolds
COC(=O)c1cn(-c2ccccc2Cl)cc(C(=O)OC)c1=O,test_scaffolds
CCC(Oc1cccc(Cl)c1)C(=O)Nc1nnc(C)s1,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)NC(C)C(=O)Nc1ccccc1,test_scaffolds
O=C(c1ccc(F)cc1)C1C2C(=O)C3OCC(O3)C12,test_scaffolds
O=C(c1ccc(Cl)cc1)C1C2C(=O)C3OCC(O3)C12,test_scaffolds
Cc1ccc(C(=O)C2C3C(=O)C4OCC(O4)C23)cc1,test_scaffolds
COc1ccc(C(=O)C2C3C(=O)C4OCC(O4)C23)cc1,test_scaffolds
Cc1ccc2c(c1)OCC(=O)N2CC(=O)N1CCOCC1,test_scaffolds
CS(=O)(=O)Nc1ccc2sc3ccccc3c(=O)c2c1,test_scaffolds
Cc1ccc(C(=O)NCC(C)C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
C=CCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1nn(CC(=O)N2CCOCC2)c(C)c1Cl,test_scaffolds
O=c1cc(-c2ccco2)sc2nnc(-c3ccncc3)n12,test_scaffolds
COc1ccc(-c2nnc3sc(-c4ccco4)cc(=O)n23)cc1,test_scaffolds
O=c1oc2ccccc2cc1-c1nn2c(-c3cccnc3)nnc2s1,test_scaffolds
C(=Cc1nn2c(-c3cccnc3)nnc2s1)c1ccco1,test_scaffolds
O=C1COc2ccc(S(=O)(=O)N3CCOCC3)c3c2N1CCC3,test_scaffolds
CCOC(=O)Cn1ccc(NC(=O)c2cccnc2)n1,test_scaffolds
CCCCCc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)Nc1cccc(Cl)c1,test_scaffolds
COc1ccc(NC(=O)CCc2nc(-c3cccnc3)no2)cc1,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)Nc1ccc(F)cc1,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)Nc1ccccc1Cl,test_scaffolds
c1cnc(-c2nn3c(-c4cnccn4)nnc3s2)cn1,test_scaffolds
CC(=O)c1cnc2nc(-c3ccncc3)nn2c1C,test_scaffolds
CCn1c(SCC#N)nnc1-c1nonc1N,test_scaffolds
Cn1c(Cc2cccs2)nnc1SCC(=O)c1ccc[nH]1,test_scaffolds
CCOC(=O)CCC1(c2ccc(Cl)cc2)OCCO1,test_scaffolds
COC(=O)CNC(=O)CSc1cc(C)c2cccc(C)c2n1,test_scaffolds
CC(Oc1cccc(C(F)(F)F)c1)C(=O)Nc1nncs1,test_scaffolds
COC(=O)CCC1CC(=O)c2c(OC)ccc(Cl)c2C1,test_scaffolds
Cn1ccnc1SCC(=O)N1CC(=O)Nc2ccccc21,test_scaffolds
CC(Oc1cccc(Br)c1)C(=O)N1CCCCC1,test_scaffolds
COC(=O)c1cc(-c2ccccc2)sc1NC(C)=O,test_scaffolds
Cc1cc(C)cc(C(=O)Nc2nnc(C(F)(F)F)s2)c1,test_scaffolds
O=C(NCCCN1CCCC1=O)c1ccc2c(c1)OCCO2,test_scaffolds
O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1ccco1,test_scaffolds
CCc1cc(C(=O)Nc2sccc2C(N)=O)cs1,test_scaffolds
COCC(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
CN(C)S(=O)(=O)N(CC(=O)NCC1CCCO1)c1ccccc1,test_scaffolds
CC(NC(=O)COC(=O)C1CC1C)c1ccccc1,test_scaffolds
COc1cccc(CNC(=O)CSc2nnnn2C)c1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1ccccc1Cl,test_scaffolds
Cc1ccccc1CN(C)C(=O)CSc1nnnn1C,test_scaffolds
CC(NC(=O)CSc1nnnn1C)c1ccccc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)CSc1nnnn1C,test_scaffolds
CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1C,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1C,test_scaffolds
CC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1,test_scaffolds
N#Cc1nc(C=Cc2cccs2)oc1NCCCn1ccnc1,test_scaffolds
CCOc1ccc(C(=O)c2nc3c(n2O)CCCCC3)cc1OCC,test_scaffolds
COc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccccc2)cc1,test_scaffolds
COCC(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1,test_scaffolds
Nc1ccc(NC(=O)C2CCCCC2)c(Cl)c1,test_scaffolds
CCOc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
CCN(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
COc1cccc(CNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c1,test_scaffolds
Cc1ccc(O)c(NC(=O)c2cnn3cc(Br)cnc23)c1,test_scaffolds
COc1ncnc2c1sc1nc(C)c3c(c12)CC(C)(C)OC3,test_scaffolds
COc1ccc(-c2cnn3c(C)cc(C)nc23)cc1OC,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3cc(C)ccc3C)CC2=O)cc1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1ccccc1C,test_scaffolds
CCC(CC)C(=O)Nc1cccc(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
O=C(CS(=O)(=O)c1ccccc1)N1CCc2ccccc21,test_scaffolds
CCC(=O)Nc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1,test_scaffolds
O=C(Nc1nc2c(s1)CCCC2)C1CC(=O)N(C2CCCCC2)C1,test_scaffolds
COC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cc(F)cc(F)c3)CC2=O)cc1,test_scaffolds
CC1CC(c2ccccc2)n2ncnc2N1C(=O)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)N2c3ncnn3C(c3ccccc3)CC2C)cc1,test_scaffolds
Fc1ccc(-c2csc(N3CCN(c4ncccn4)CC3)n2)cc1,test_scaffolds
O=C(COc1ccccc1)Nc1nnc(C(F)(F)F)s1,test_scaffolds
CCOCCc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1,test_scaffolds
CCOCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COc1cc(NC(C)=O)c(Cl)cc1C(=O)Nc1nnc(C)s1,test_scaffolds
O=C(NC1CCCCCC1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
COc1ccc(C)cc1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
CC(=O)c1ccc(C=Cc2nc3ccccc3n2C)o1,test_scaffolds
Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nncs1,test_scaffolds
COc1ccc(CNc2nc(-c3cccnc3)nn2C(C)=O)cc1,test_scaffolds
CC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(Cl)cc1,test_scaffolds
CC(=O)n1nc(-c2cccnc2)nc1NCc1cccc(Cl)c1,test_scaffolds
CC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(C)cc1,test_scaffolds
Cc1ccc(CNc2nc(-c3cccnc3)nn2S(C)(=O)=O)cc1,test_scaffolds
C=CCc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
Cn1c(=O)c2[nH]c(NCCOC(=O)C3CC3)nc2n(C)c1=O,test_scaffolds
Cn1c(=O)c2[nH]c(N3CCCCC3CO)nc2n(C)c1=O,test_scaffolds
Cn1c(=O)c2[nH]c(N3CCC(C(N)=O)CC3)nc2n(C)c1=O,test_scaffolds
CCOC(=O)C1CCCN(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C1,test_scaffolds
CC1CCCN(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C1,test_scaffolds
O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccc(F)cc1,test_scaffolds
COc1ccccc1OCCSc1nc(N)cc(=O)[nH]1,test_scaffolds
CC1=C(C(=O)OC(C)C)C(c2cccnc2)n2nnnc2N1,test_scaffolds
CC(C)(C)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
CCN(C(=O)CSc1nc(-c2ccncc2)n[nH]1)c1ccccc1,test_scaffolds
Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc21,test_scaffolds
O=c1[nH]c2ccc(S(=O)(=O)NCc3ccccc3)cc2o1,test_scaffolds
Nc1ccc(C(=O)N2CCCc3ccccc32)cc1,test_scaffolds
CCCC(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1,test_scaffolds
Cc1ccc(-c2noc(CCC(=O)Nc3ccccn3)n2)cc1,test_scaffolds
Cc1ccnc(NC(=O)CCc2nc(-c3ccccc3F)no2)c1,test_scaffolds
CCCC(=O)Nc1sc2c(c1C(=O)OCC)CCC2,test_scaffolds
Cc1cc(Nc2ccccc2C(F)(F)F)n2ncnc2n1,test_scaffolds
Cc1ccc(Nc2cc(C)nc3nc(C)nn23)c(C)c1,test_scaffolds
Cc1cc(C)cc(Nc2cc(C)nc3nc(C)nn23)c1,test_scaffolds
Cc1cc(Nc2ccc(C)c(C)c2)n2nc(C)nc2n1,test_scaffolds
COc1cc(Nc2cc(C)nc3nc(C)nn23)cc(OC)c1OC,test_scaffolds
COc1ccc(C)cc1Nc1cc(C)nc2nc(C)nn12,test_scaffolds
COc1cc(Nc2cc(C)nc3nc(C)nn23)cc(OC)c1,test_scaffolds
Cc1ccc(C)c(Nc2cc(C)nc3nc(C)nn23)c1,test_scaffolds
COc1ccccc1Nc1cc(C)nc2nc(C)nn12,test_scaffolds
CCOc1ccc(OCC)c(Nc2cc(C)nc3ncnn23)c1,test_scaffolds
CCOc1ccc(OCC)c(Nc2cc(C)nc3nc(C)nn23)c1,test_scaffolds
CCOc1ccccc1Nc1cc(C)nc2nc(C)nn12,test_scaffolds
CCc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1,test_scaffolds
Cc1cc(Nc2cccc(C)c2C)n2nc(C)nc2n1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)Cn2cnc3c(N)ncnc32)cc1,test_scaffolds
CCOc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1,test_scaffolds
Cc1cc(Nc2ccc(Br)cc2)n2nc(C)nc2n1,test_scaffolds
Cc1cc(Nc2ccc(C(=O)n3ccnc3)cc2)n2nc(C)nc2n1,test_scaffolds
CCc1cccc(Nc2cc(C)nc3nc(C)nn23)c1,test_scaffolds
Cc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1,test_scaffolds
COc1ccc(Nc2cc(C)nc3nc(C)nn23)c(OC)c1,test_scaffolds
CC(=O)c1ccc(Nc2cc(C)nc3nc(C)nn23)cc1,test_scaffolds
CCOC(=O)c1ccc(Nc2cc(C)nc3nc(C)nn23)cc1,test_scaffolds
COC(=O)c1ccc(Nc2cc(C)nc3nc(C)nn23)cc1,test_scaffolds
COC(=O)c1ccccc1Nc1cc(C)nc2nc(C)nn12,test_scaffolds
Cc1cc(Nc2ccccc2Br)n2nc(C)nc2n1,test_scaffolds
CCc1cccc(Nc2cc(C)nc3ncnn23)c1,test_scaffolds
O=C(COC(=O)c1n[nH]c2ccccc12)c1ccc2c(c1)CCC2,test_scaffolds
CCOC(=O)c1ccccc1Nc1cc(C)nc2nc(C)nn12,test_scaffolds
COC(=O)c1cc(Nc2cc(C)nc3ncnn23)cc(C(=O)OC)c1,test_scaffolds
COc1ccc(C)cc1Nc1cc(C)nc2ncnn12,test_scaffolds
CCN(c1ccccc1)c1cc(C)nc2ncnn12,test_scaffolds
CCOCCC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1O,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CCn1cnc2ccccc2c1=O,test_scaffolds
O=c1[nH]c(CSc2nncn2-c2ccccc2)nc2ccsc12,test_scaffolds
N#Cc1cccc(COC(=O)c2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
COC(=O)c1ccc(COC(=O)c2cc(=O)[nH]c3ccccc23)cc1,test_scaffolds
CC(Sc1nc2ccccc2n1-c1ccccc1)C(N)=O,test_scaffolds
Cc1ccc(-n2c(SC(C)C(N)=O)nc3ccccc32)cc1,test_scaffolds
Cc1ccc(-n2c(SCC(N)=O)nc3ccccc32)cc1,test_scaffolds
COc1ccc(-n2c(SC(C)C(N)=O)nc3ccccc32)cc1,test_scaffolds
COc1cccc(CNC(=O)CSc2nc3ccccc3[nH]2)c1,test_scaffolds
Cc1ccccc1CN(C)C(=O)CSc1nc2ccccc2[nH]1,test_scaffolds
COc1ccc(C(O)(c2ccccc2)c2ccncc2)cc1,test_scaffolds
O=C(OCC1OC(O)CC1OC(=O)c1ccccc1)c1ccccc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)C(C)Oc2ccccc2C)CC1,test_scaffolds
O=C(CNC(=O)Cc1ccccc1)NCC(=O)N1CCCCC1,test_scaffolds
O=C(CCNS(=O)(=O)c1ccccc1)N1CCCCC1,test_scaffolds
Cc1ccc(C(=O)NCCC(=O)N2CCCC2)cc1,test_scaffolds
O=C(COc1ccccc1)NCC(=O)Nc1nc2ccccc2s1,test_scaffolds
O=C(c1ccccc1F)N1CCC(c2ccccc2)CC1,test_scaffolds
Cc1ccc(C(=O)NCCC(=O)NCc2ccco2)cc1,test_scaffolds
O=C(Nc1nc[nH]n1)C1CCN(S(=O)(=O)c2ccccc2)CC1,test_scaffolds
C=C(C)CSc1nc(=O)cc(N)n1-c1ccc(F)cc1,test_scaffolds
COc1ccccc1-c1nnc(SCC(=O)N2CCCCC2)o1,test_scaffolds
Cc1nnc(SCC(=O)c2ccc3c(c2)OCCO3)o1,test_scaffolds
CCNC(=O)CSc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
O=C(Nc1ccc(F)cc1F)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
O=c1cc(CSc2ccccn2)nc2sccn12,test_scaffolds
CC(Sc1ccccn1)C(=O)Nc1ccc(Cl)cn1,test_scaffolds
Cc1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1C,test_scaffolds
Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2cc(C)on2)cc1,test_scaffolds
CC(OC(=O)c1cccc2ccccc12)C(=O)NCc1ccco1,test_scaffolds
O=C(Cc1ccccc1)Nc1ccccc1C(=O)N1CCCCC1,test_scaffolds
CC1CCc2c(sc(NC(=O)c3nc[nH]n3)c2C#N)C1,test_scaffolds
O=c1c2ccccc2nnn1Cc1ccccc1Br,test_scaffolds
COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1nc2ccc(NC(=O)c3cccs3)cc2s1,test_scaffolds
O=C(CC1Nc2ccccc2NC1=O)NCc1ccc2c(c1)OCO2,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(C)=O,test_scaffolds
COCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(Cc1ccccc1)Nc1ccccc1C(=O)NCc1cccnc1,test_scaffolds
CCN(CC(=O)N1CCCC1)S(=O)(=O)c1cc(C)ccc1OC,test_scaffolds
COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCOc1cc(C#N)ccc1OCCOc1ccccc1,test_scaffolds
COc1ccc(C=Cc2nc(C#N)c(N3CCCC3)o2)cc1OC,test_scaffolds
Cc1ccc(C(=O)NC(C)C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1ccc(C(=O)CNC(=O)C2Cc3ccccc3C(=O)O2)cc1,test_scaffolds
CCOC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,test_scaffolds
CC(=O)Oc1ccccc1C(=O)Oc1ccc(C#N)cc1,test_scaffolds
N#Cc1ccc(C(=O)NCCCc2ccccc2)c(F)c1,test_scaffolds
NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(OCc1cccc(Cl)c1Cl)c1cccnc1,test_scaffolds
O=C(Nc1cccc(C(=O)N2CCOCC2)c1)C1CCCCC1,test_scaffolds
Cc1ccc(C(=O)CC2(O)C(=O)Nc3ccc(Cl)cc32)s1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)s1,test_scaffolds
CCOc1ccccc1NC(=O)CCOc1ccccc1,test_scaffolds
COc1ccccc1NC(=O)CCOc1ccccc1,test_scaffolds
CS(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
C=CCOc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
O=C(CSc1ncn(-c2ccccc2)n1)NCc1ccco1,test_scaffolds
Cc1cc(OC(C)C(=O)Nn2cnnc2)ccc1Cl,test_scaffolds
O=C(Cc1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CC(Sc1nccn1Cc1ccccc1)C(=O)Nc1nccs1,test_scaffolds
NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1ccco1,test_scaffolds
COc1ccc(OCC(=O)Nc2ccccc2N2CCOCC2)cc1,test_scaffolds
O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccco1,test_scaffolds
CCC(=O)Oc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
CCOC(=O)c1c(C)n2c3c(cc(C)cc13)CCC2,test_scaffolds
Cc1cccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)c1,test_scaffolds
CC1CCCCN1C(=O)CN1C(=O)c2ccccc2S1(=O)=O,test_scaffolds
CCC1CCCCN1C(=O)CN1C(=O)c2ccccc2S1(=O)=O,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)COc2ccccc2C#N)cc1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccccc2C#N)CC1,test_scaffolds
CCCCNS(=O)(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1nc(NCCNC(=O)C2CC2)c2c3c(sc2n1)CCCC3,test_scaffolds
CCc1nc(NCCNC(=O)C2CC2)c2c3c(sc2n1)CCCC3,test_scaffolds
C=CCNC(=O)CSc1nc2ccc(C)cc2cc1C#N,test_scaffolds
C=CCNC(=O)CSc1nc2ccc(CC)cc2cc1C#N,test_scaffolds
C=CCNC(=O)CSc1nc2c(C)c(C)ccc2cc1C#N,test_scaffolds
CCN(CC)C(=O)CSc1nc2c(C)cc(C)cc2cc1C#N,test_scaffolds
CC1C(=O)N2CCCc3cc(S(=O)(=O)NC4CCCC4)cc1c32,test_scaffolds
O=C(Cc1ccccc1)NCc1c(F)c(F)c(F)c(F)c1F,test_scaffolds
NC(=O)c1oc2ccccc2c1NC(=O)C1CCCC1,test_scaffolds
NC(=O)c1oc2ccccc2c1NC(=O)CCC1CCCCC1,test_scaffolds
O=C(CSc1nc2cccnc2n1C1CCCCC1)N1CCCC1,test_scaffolds
Cc1c(C(=O)NCc2ccco2)oc2c1C(O)CC(C)(C)C2,test_scaffolds
c1ccc(CCc2nnc3sc(-c4cccnc4)nn23)cc1,test_scaffolds
Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NC2CCCC2)n1,test_scaffolds
Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(N)=O)n1,test_scaffolds
CNC(=O)Cn1c(-n2nc(C)cc2C)nc(-c2ccccc2)cc1=O,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CSc1nnc(C)c(=O)n1N,test_scaffolds
Cc1cc(NC(=O)CCc2ccc(-c3ccccc3)o2)no1,test_scaffolds
Nn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nncc1=O,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1C,test_scaffolds
Nn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nncc1=O,test_scaffolds
COc1ccc(C)cc1NC(=O)CSc1nnc(C)c(=O)n1N,test_scaffolds
Nn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nncc1=O,test_scaffolds
Cc1nnc(SCC(=O)N(c2ccccc2)C(C)C)n(N)c1=O,test_scaffolds
CCc1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N,test_scaffolds
CCOC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1cccnc1NC(=O)CCC1COc2ccccc2O1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O,test_scaffolds
Cc1ccc(C(=O)N2CCCC2)cc1S(=O)(=O)N1CCOCC1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCCC2)cc1C,test_scaffolds
CCOC(=O)CSc1nc(=O)cc(N)n1-c1ccc(OC)cc1,test_scaffolds
CC1CCN(C(=O)CNC(=O)CNC(=O)Cc2ccccc2)CC1,test_scaffolds
CCN(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccccc1,test_scaffolds
Nc1cccc(C(=O)N2CCCc3ccccc32)c1,test_scaffolds
CCOc1cc(C#N)ccc1OCC(=O)N1C(C)CCCC1C,test_scaffolds
O=C(NCC1CCCO1)Nc1ccccc1Cl,test_scaffolds
C=CCNC(=O)CSc1nc2cc(C)cc(C)c2cc1C#N,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2cccc(F)c2)CC1=O,test_scaffolds
CCN(CC(=O)Nc1cccc(C)c1)S(=O)(=O)c1ccccc1,test_scaffolds
CCN(CC(=O)Nc1ccccc1OC)S(=O)(=O)c1ccccc1,test_scaffolds
COc1ccc(S(=O)(=O)N(C)CC(=O)NCc2ccccn2)cc1,test_scaffolds
CCCCC(=O)Nc1ccc(NC(=O)c2cccs2)cn1,test_scaffolds
CCCCC(=O)Nc1cc(C)c(NC(=O)c2cccs2)cn1,test_scaffolds
CC1(C(=O)NCC(=O)c2ccccc2)Cc2ccccc2C(=O)O1,test_scaffolds
CC1CCCCN1S(=O)(=O)Cc1ccccc1Cl,test_scaffolds
Nc1ccccc1C(=O)NCC1COc2ccccc2O1,test_scaffolds
Cn1c(C(=O)N2CCN(c3ccccc3)CC2)cc2sccc21,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2C)cc1,test_scaffolds
Cc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1C,test_scaffolds
Cc1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2C)c1,test_scaffolds
COC(=O)CCN(C(=O)C12CC3CC(CC(C3)C1)C2)c1ccccn1,test_scaffolds
O=C(Nc1ccc2cn[nH]c2c1)c1cc(=O)c2ccccc2o1,test_scaffolds
Clc1ccc2nc(CSc3ncccn3)cn2c1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1C,test_scaffolds
O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccccc1F,test_scaffolds
CCOC(=O)CSc1nc(=O)cc(N)n1-c1ccccc1,test_scaffolds
Cc1cccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)c1,test_scaffolds
Cc1cccc(C(=O)Nc2ccc(NCc3ccccn3)cc2)c1,test_scaffolds
CCCCOc1ccc(C(=O)Nc2nncs2)cc1OC,test_scaffolds
CC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)c1ccccc1,test_scaffolds
CCc1ccccc1NC(=O)c1cnn2cc(Br)cnc12,test_scaffolds
Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2O)o1,test_scaffolds
Cc1nnc2sc(-c3ccccc3NC(=O)c3ccco3)nn12,test_scaffolds
Cc1ccc(C(N)=O)cc1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1ccccc1NC(=O)C1CC(=O)N(c2cccc(Cl)c2)C1,test_scaffolds
C=CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCOc1cc(C#N)ccc1OCC(=O)N1CCCCC1,test_scaffolds
O=S(=O)(NCc1ccccc1)N1CCOCC1,test_scaffolds
CNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCOC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1,test_scaffolds
O=C(NCCNC(=O)c1ccccn1)c1cccnc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1NC(C)=O,test_scaffolds
COc1cccc(OC)c1C(=O)NCCc1cccs1,test_scaffolds
Cc1nnc(NC(=O)C(C)Oc2ccc(Cl)c(C)c2)s1,test_scaffolds
CCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
CNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
CC(=O)Oc1cccc(C(=O)NCCCc2ccccc2)c1,test_scaffolds
C=CCOc1cccc(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
CC1CN(C(=O)c2ccc(OCc3ccccc3)cc2)CC(C)O1,test_scaffolds
CC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(C)c1,test_scaffolds
Cc1ccc(OCC(=O)Nc2cccc3ccc(C)nc23)cc1,test_scaffolds
CC(C)=CC(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
C=CCNC(=O)CSc1nc2c(C)ccc(C)c2cc1C#N,test_scaffolds
C=CCNC(=O)CSc1nc2cc(OC)c(OC)cc2cc1C#N,test_scaffolds
O=C(CSc1nc(-c2ccccc2F)n[nH]1)NCc1cccs1,test_scaffolds
Cc1noc(C)c1CSc1nc(-c2ccccc2F)n[nH]1,test_scaffolds
CC1CCC(NC(=O)CSc2nc(-c3ccccc3F)n[nH]2)CC1,test_scaffolds
CC(C)CN(C(=O)c1cccnc1)c1nnc(-c2ccncc2)s1,test_scaffolds
CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C1CC1,test_scaffolds
CCCCn1nnnc1SCC(=O)N1CCOCC1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCn3c(nc4ccccc43)C2)cc1,test_scaffolds
O=S(=O)(c1ccc(F)cc1)N1CCn2c(nc3ccccc32)C1,test_scaffolds
O=S(=O)(c1ccccc1)N1CCn2c(nc3ccccc32)C1,test_scaffolds
CC(=O)NC1CC2CCCC(C1)N2C(=O)N1CCCCC1,test_scaffolds
CCS(=O)(=O)N1CCC(NC(=O)c2ccco2)CC1,test_scaffolds
CC(C)(C)C(=O)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
O=C(CSc1nnc(C2CC2)n1-c1ccccc1)c1cccs1,test_scaffolds
O=C(CSc1nncn1-c1ccccc1F)NCC1CCCCC1,test_scaffolds
N#CCCCSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
NC(=O)OCCSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
O=C(CSc1nnc(C2CCCCC2)o1)c1ccc[nH]1,test_scaffolds
O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccco1,test_scaffolds
CC(Sc1nc(N)cc(N)n1)C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
CCOC(=O)Nc1sc2c(c1C(=O)OC)CCC2,test_scaffolds
CCSc1nnc(NC(=O)c2cccc(N(C)C)c2)s1,test_scaffolds
CC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ncccn1,test_scaffolds
CCc1c(C)nc2ncnn2c1Nc1ccc(OC)cc1,test_scaffolds
CC(=O)Nc1ccc(Nc2c(C)c(C)nc3ncnn23)cc1,test_scaffolds
Cc1nc2ncnn2c(Nc2ccccc2Cl)c1C,test_scaffolds
Cc1nc2ncnn2c(Nc2ccc(F)cc2)c1C,test_scaffolds
Cc1nc2ncnn2c(Nc2ccccc2C#N)c1C,test_scaffolds
CCCc1cc(Nc2ccccc2C#N)n2ncnc2n1,test_scaffolds
CCCc1cc(Nc2cccc(C(C)=O)c2)n2ncnc2n1,test_scaffolds
Cc1ccc(Cl)c(Nc2cc(C)nc3ncnn23)c1,test_scaffolds
Cc1cc(Nc2ccc3c(c2)CCC3)n2ncnc2n1,test_scaffolds
O=C(Nc1ccccc1)n1c(=O)oc2ccc(Cl)cc21,test_scaffolds
O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1ccc(O)cc1,test_scaffolds
CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(=O)N1,test_scaffolds
CCCn1c(NC(=O)c2cccc(C#N)c2)nc2ccccc21,test_scaffolds
COc1ccccc1C(OC(=O)c1ccco1)C(=O)NC(C)(C)C,test_scaffolds
CCCn1c(NC(=O)c2ccc(NC(C)=O)cc2)nc2ccccc21,test_scaffolds
CCCn1c(NC(=O)c2ccc(C#N)cc2)nc2ccccc21,test_scaffolds
Cc1ccc(C(OC(=O)c2ccco2)C(=O)NC(C)(C)C)cc1,test_scaffolds
COc1cc(OC)c2c(N)c(C#N)c(C(F)(F)C(F)(F)F)nc2c1,test_scaffolds
Cc1ccc(CN2CCN(CC(=O)NCc3cccnc3)C2=O)cc1,test_scaffolds
Cc1ccc(-c2nc3cc(NC(=O)c4ccco4)ccc3[nH]2)o1,test_scaffolds
COc1ccc(-c2noc(CCC(=O)Nc3ccccn3)n2)cc1,test_scaffolds
COc1ccc(-c2noc(CCC(=O)Nc3ccc(C)cn3)n2)cc1,test_scaffolds
CC(C)(C)NC(=O)C(OC(=O)c1ccco1)c1ccccc1F,test_scaffolds
Cc1noc(C(=O)NCc2cccnc2)c1Cl,test_scaffolds
Clc1ccc2[nH]c3c(N4CCC5(CC4)OCCO5)ncnc3c2c1,test_scaffolds
O=C(NCc1ccccn1)c1cc2ccccn2n1,test_scaffolds
Cc1cc(=O)[nH]c(N2CCN(S(C)(=O)=O)CC2)n1,test_scaffolds
CCN(CC)C(=O)N1CCN(c2nc(C)c(C)c(=O)[nH]2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(c2nc(C)c(C)c(=O)[nH]2)CC1,test_scaffolds
CCc1c(C)nc(N2CCN(C(=O)N3CCCCC3)CC2)[nH]c1=O,test_scaffolds
CC(Sc1nc(N)cc(=O)[nH]1)c1nc2ccccc2c(=O)[nH]1,test_scaffolds
Cc1c(Cl)ccc(S(=O)(=O)NCCCn2ccnc2)c1Cl,test_scaffolds
Cc1ccc(-c2n[nH]c3c2C(c2ccco2)N(C)C3=O)cc1,test_scaffolds
COc1ccc(-c2n[nH]c3c2C(c2ccco2)N(C)C3=O)cc1,test_scaffolds
CCCN1C(=O)c2[nH]nc(-c3ccc(F)cc3)c2C1c1ccco1,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)NCc1cccnc1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCc1cccnc1)O2,test_scaffolds
Cc1cc2c(SCc3nc4ccccc4[nH]3)ncnc2s1,test_scaffolds
O=C(CC1Oc2ccc(Cl)cc2NC1=O)NCc1cccnc1,test_scaffolds
COc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1C,test_scaffolds
CCn1c(CNC(=O)Cc2ccccc2)nc2ccccc21,test_scaffolds
Cc1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)n1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CN1C(=O)CSc2ncccc21,test_scaffolds
O=C(Cn1c2ccccc2c2cn[nH]c(=O)c21)NCc1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)Cn2c3ccccc3c3cn[nH]c(=O)c32)cc1,test_scaffolds
Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccccn1,test_scaffolds
CCOC(=O)c1c(NS(C)(=O)=O)sc2c1CCC2,test_scaffolds
CC(=O)c1cccc(NC2c3ccccc3C(=O)N2Cc2ccco2)c1,test_scaffolds
CC(=O)c1ccc(NC2c3ccccc3C(=O)N2Cc2ccco2)cc1,test_scaffolds
CCN(CCNC(=O)Cn1cc2c(n1)CCCC2)c1ccccc1,test_scaffolds
CC(NC(=O)Cn1c2ccccc2c2cn[nH]c(=O)c21)c1ccccc1,test_scaffolds
Nc1cc(=O)[nH]c(SCC(=O)N2CCCc3ccccc32)n1,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2cccc(O)c2)nc1=O,test_scaffolds
c1ccc2c(c1)nc(NCc1ccc3c(c1)OCO3)c1nnnn12,test_scaffolds
Cc1cc(Nc2ccc(F)c(Cl)c2)n2ncnc2n1,test_scaffolds
Cc1ccc(Nc2cc(C)nc3ncnn23)c(Cl)c1,test_scaffolds
CC(C)Cc1nc2sc3c(=O)[nH]cnc3c2c2c1CCC2,test_scaffolds
Clc1ccccc1CNc1nc2ccccc2n2nnnc12,test_scaffolds
COc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1Cl,test_scaffolds
COc1cc(OC)c(Nc2cc(C)nc3nc(C)nn23)cc1Cl,test_scaffolds
Cc1cc(Nc2ccc(F)cc2Cl)n2nc(C)nc2n1,test_scaffolds
Cc1cc(Nc2ccccc2Cl)n2nc(C)nc2n1,test_scaffolds
Cc1cc(Nc2cc(F)ccc2C)n2ncnc2n1,test_scaffolds
Cc1cc(Nc2ccc(F)cc2Cl)n2ncnc2n1,test_scaffolds
Cc1cc(Nc2ccc(F)cc2C)n2ncnc2n1,test_scaffolds
O=C1OCc2cc(NC(=O)C3COc4ccccc4O3)ccc21,test_scaffolds
Cc1cc(Nc2cccc(F)c2)n2nc(C)nc2n1,test_scaffolds
Cc1cc(Nc2ccc(F)cc2F)n2nc(C)nc2n1,test_scaffolds
Cc1cc(Nc2ccccc2F)n2nc(C)nc2n1,test_scaffolds
Cc1cc(Nc2cccc(Cl)c2C)n2ncnc2n1,test_scaffolds
Cc1cc(Nc2ccc(Br)cc2F)n2ncnc2n1,test_scaffolds
O=C(OC(C(=O)NCc1cccs1)c1ccccn1)c1ccco1,test_scaffolds
Cn1c(SCc2coc(-c3cccs3)n2)nnc1-c1ccco1,test_scaffolds
CC(Sc1nnc(-c2ccco2)n1C)C(=O)N(C)C1CCCCC1,test_scaffolds
COc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2C)c1,test_scaffolds
CC1CCCC(NC(=O)CSc2nnc(-c3ccco3)n2C)C1C,test_scaffolds
CC(NC(=O)CSc1nnc(-c2ccco2)n1C)c1ccccc1,test_scaffolds
O=c1c(Cl)c(NCCCO)cnn1C12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1ccccc1-c1nnc(SCC(=O)N2CC(C)OC(C)C2)o1,test_scaffolds
Fc1ccc(CNc2nc3ccccc3n3nnnc23)cc1,test_scaffolds
COc1cccc(CNc2nc3ccccc3n3nnnc23)c1,test_scaffolds
COc1ccccc1CNc1nc2ccccc2n2nnnc12,test_scaffolds
O=C(NCc1cccnc1)c1cn(Cc2ccccc2)nn1,test_scaffolds
CC(c1ccccc1F)n1cc(C(=O)NCc2cccnc2)nn1,test_scaffolds
CCC(=O)Nc1ccc(C(=O)COC(=O)c2cc(C)oc2C)cc1,test_scaffolds
Cc1cc(C)c2ccc(NC(=O)c3ccccc3)nc2n1,test_scaffolds
O=C(Cn1ncc(Cl)c(Cl)c1=O)c1ccc2c(c1)CCC2,test_scaffolds
Cc1cc(Nc2ccc(C(=O)OC(C)C)cc2)n2ncnc2n1,test_scaffolds
N#Cc1cnc(SCC(=O)Nc2ccc3ccccc3c2)nc1N,test_scaffolds
Cc1nc2ncnn2c(C)c1CCC(=O)NCCCc1ccccc1,test_scaffolds
CC(C)Nc1nc(N)c(C(=O)c2cccc(F)c2)s1,test_scaffolds
Cc1ccc(OCc2nc3cc(N)ccc3[nH]2)cc1,test_scaffolds
Nc1ccc2[nH]c(COc3ccc(Cl)cc3)nc2c1,test_scaffolds
COc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1F,test_scaffolds
COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)N1CCCC1,test_scaffolds
CCc1nnc(NC(=O)c2nnn(-c3ccc(OC)cc3)c2C)s1,test_scaffolds
CCc1nnc(NC(=O)c2nnn(-c3ccccc3F)c2C)s1,test_scaffolds
Cc1c(C(=O)Nc2nnc(C(C)C)s2)nnn1-c1ccccc1,test_scaffolds
Cc1cccc(-n2nnc(C(=O)Nc3nnc(C(C)C)s3)c2C)c1,test_scaffolds
Cc1ccc(-n2nnc(C(=O)Nc3nnc(C(C)C)s3)c2C)cc1,test_scaffolds
Cc1c(C(=O)Nc2nnc(C(C)C)s2)nnn1-c1ccccc1F,test_scaffolds
CC(=O)N(Cc1ccccc1)c1c(N)nc(N)[nH]c1=O,test_scaffolds
CC1Nc2nc(N)[nH]c(=O)c2N(C(=O)c2cccnc2)C1C,test_scaffolds
Cc1ccc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1F,test_scaffolds
O=C(NC1CCCc2ccccc21)c1cn2ccccc2n1,test_scaffolds
CCN(CC)C(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1,test_scaffolds
CCn1c(=O)c2cc(C(=O)NC3CC3)sc2c2ccccc21,test_scaffolds
COCCNC(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1,test_scaffolds
Cc1ccc2oc(=O)c3cc(C(=O)NCc4ccco4)sc3c2c1,test_scaffolds
Cc1ccc2oc(=O)c3cc(C(=O)NC(C)C)sc3c2c1,test_scaffolds
COCCCNC(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1,test_scaffolds
COc1ccc(CCNC(=O)Cn2c(C)cc(C)nc2=O)cc1OC,test_scaffolds
CCOCCCNC(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1,test_scaffolds
Cc1ccc2oc(=O)c3cc(C(=O)N(C)CCC#N)sc3c2c1,test_scaffolds
Cc1ccc2cccc(NC(=O)c3cccnc3)c2n1,test_scaffolds
COCCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3,test_scaffolds
O=c1c2cnn(CCO)c2ncn1Cc1ccccc1,test_scaffolds
Cc1ccc(C)c(Cn2cnc3c(cnn3CCO)c2=O)c1,test_scaffolds
O=c1c2cnn(CCO)c2ncn1Cc1ccc(Br)cc1,test_scaffolds
O=c1c2cnn(CCO)c2ncn1Cc1ccc(Cl)cc1,test_scaffolds
O=c1c2cnn(CCO)c2ncn1Cc1c(F)cccc1Cl,test_scaffolds
O=c1c2cnn(CCO)c2ncn1Cc1ccccc1Cl,test_scaffolds
O=c1c2cnn(CCO)c2ncn1Cc1cccc(C(F)(F)F)c1,test_scaffolds
O=c1c2cnn(CCO)c2ncn1Cc1ccc(C(F)(F)F)cc1,test_scaffolds
O=c1c2cnn(CCO)c2ncn1Cc1ccc(Cl)c(Cl)c1,test_scaffolds
O=c1c2cnn(CCO)c2ncn1Cc1ccccc1F,test_scaffolds
O=c1c2cnn(CCO)c2ncn1Cc1cccc(Cl)c1,test_scaffolds
O=c1c2cnn(CCO)c2ncn1Cc1ccc(Cl)cc1Cl,test_scaffolds
CC1CCCC(C)N1C(=O)CN1C(=O)c2ccccc2S1(=O)=O,test_scaffolds
O=C(NCCS(=O)(=O)N1CCCC1)c1ccccc1,test_scaffolds
COc1ccc(C(=O)NCCS(=O)(=O)N2CCCC2)cc1,test_scaffolds
COc1cccc(Nc2ccc(N3CCCC3)nn2)c1,test_scaffolds
O=C(NCC1COC2(CCCCC2)O1)Nc1ccccc1,test_scaffolds
CSc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,test_scaffolds
Cn1nnc2c(N(Cc3ccccc3)Cc3ccccc3)ncnc21,test_scaffolds
Cn1nnc2c(NCCC3=CCCCC3)ncnc21,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(S(N)(=O)=O)cc1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccccc1F,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2snnc2CC)cc1,test_scaffolds
CCc1nnsc1C(=O)Nc1cc(C)ccc1C,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(OC)cc1OC,test_scaffolds
CCc1nnsc1C(=O)Nc1cc(OC)ccc1OC,test_scaffolds
O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccco1,test_scaffolds
COC(=O)Nc1ccccc1S(=O)(=O)N1CCCC1C(=O)OC,test_scaffolds
Cc1ccc(-c2noc(CN(C(=O)N3CCOCC3)C(C)C)n2)cc1,test_scaffolds
CCCc1nnc(CSc2nnc(-c3ccc(Cl)cc3)o2)o1,test_scaffolds
COc1ccc(OCc2nnc(SCc3nnc(C)o3)o2)cc1,test_scaffolds
CCn1c(SCC#N)nnc1-c1nonc1NC(C)=O,test_scaffolds
O=C(Nc1nonc1-c1nc2ccccc2[nH]1)c1cccnc1,test_scaffolds
CCOc1ccc(N2CC(C(=O)Nc3ncccn3)CC2=O)cc1,test_scaffolds
Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2)n(C)c1=O,test_scaffolds
O=C(NCc1nc(-c2ccccc2)no1)N1CCOCC1,test_scaffolds
CN(Cc1nc(-c2ccccc2)no1)C(=O)N1CCOCC1,test_scaffolds
Cc1ccc(-c2noc(CNC(=O)N3CCOCC3)n2)cc1,test_scaffolds
Cc1ccc(-c2noc(CN(C)C(=O)N3CCOCC3)n2)cc1,test_scaffolds
CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)N1CCOCC1,test_scaffolds
O=C(NCc1nc(-c2ccc(Cl)cc2)no1)N1CCOCC1,test_scaffolds
CN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)N1CCOCC1,test_scaffolds
COc1ccc(-c2noc(CNC(=O)N3CCOCC3)n2)cc1,test_scaffolds
COc1ccc(-c2noc(CN(C)C(=O)N3CCOCC3)n2)cc1,test_scaffolds
COc1ccc(-c2noc(CNC(=O)N3CCOCC3)n2)cc1OC,test_scaffolds
CCCSc1nc2c(c(=O)[nH]1)C(c1ccccc1)CC(=O)N2,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(c1ccccc1)CC(=O)N2,test_scaffolds
C=CCSc1nc2c(c(=O)[nH]1)C(c1ccccc1)CC(=O)N2,test_scaffolds
C#CCSc1nc2c(c(=O)[nH]1)C(c1ccccc1)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1ccc(C)cc1)CC(=O)N2,test_scaffolds
CCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)cc1)CC(=O)N2,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)cc1)CC(=O)N2,test_scaffolds
C=CCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)cc1)CC(=O)N2,test_scaffolds
CCc1ccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1,test_scaffolds
C#CCSc1nc2c(c(=O)[nH]1)C(c1ccc(CC)cc1)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1ccccc1C)CC(=O)N2,test_scaffolds
CCCSc1nc2c(c(=O)[nH]1)C(c1ccccc1C)CC(=O)N2,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(c1ccccc1C)CC(=O)N2,test_scaffolds
C=CCSc1nc2c(c(=O)[nH]1)C(c1ccccc1C)CC(=O)N2,test_scaffolds
C#CCSc1nc2c(c(=O)[nH]1)C(c1ccccc1C)CC(=O)N2,test_scaffolds
CCCSc1nc2c(c(=O)[nH]1)C(c1ccc(F)cc1)CC(=O)N2,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(c1ccc(F)cc1)CC(=O)N2,test_scaffolds
C=CCSc1nc2c(c(=O)[nH]1)C(c1ccc(F)cc1)CC(=O)N2,test_scaffolds
C#CCSc1nc2c(c(=O)[nH]1)C(c1ccc(F)cc1)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1ccccc1F)CC(=O)N2,test_scaffolds
CCCSc1nc2c(c(=O)[nH]1)C(c1ccccc1F)CC(=O)N2,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(c1ccccc1F)CC(=O)N2,test_scaffolds
C=CCSc1nc2c(c(=O)[nH]1)C(c1ccccc1F)CC(=O)N2,test_scaffolds
C#CCSc1nc2c(c(=O)[nH]1)C(c1ccccc1F)CC(=O)N2,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(c1ccccc1Cl)CC(=O)N2,test_scaffolds
C=CCSc1nc2c(c(=O)[nH]1)C(c1ccccc1Cl)CC(=O)N2,test_scaffolds
C#CCSc1nc2c(c(=O)[nH]1)C(c1ccccc1Cl)CC(=O)N2,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1)CC(=O)N2,test_scaffolds
C=CCSc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1)CC(=O)N2,test_scaffolds
C#CCSc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1)CC(=O)N2,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)CC(=O)N2,test_scaffolds
C=CCSc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)CC(=O)N2,test_scaffolds
C#CCSc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1c(F)cccc1Cl)CC(=O)N2,test_scaffolds
COc1ccccc1C1CC(=O)Nc2nc(SC)[nH]c(=O)c21,test_scaffolds
CCCSc1nc2c(c(=O)[nH]1)C(c1ccccc1OC)CC(=O)N2,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(c1ccccc1OC)CC(=O)N2,test_scaffolds
C=CCSc1nc2c(c(=O)[nH]1)C(c1ccccc1OC)CC(=O)N2,test_scaffolds
C#CCSc1nc2c(c(=O)[nH]1)C(c1ccccc1OC)CC(=O)N2,test_scaffolds
CCOc1ccccc1C1CC(=O)Nc2nc(SC)[nH]c(=O)c21,test_scaffolds
CCOc1ccccc1C1CC(=O)Nc2nc(SCC)[nH]c(=O)c21,test_scaffolds
CCCSc1nc2c(c(=O)[nH]1)C(c1ccc(OC)cc1)CC(=O)N2,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(c1ccc(OC)cc1)CC(=O)N2,test_scaffolds
C#CCSc1nc2c(c(=O)[nH]1)C(c1ccc(OC)cc1)CC(=O)N2,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(c1ccc(SC)cc1)CC(=O)N2,test_scaffolds
CCOc1ccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1,test_scaffolds
CCOc1ccc(C2CC(=O)Nc3nc(SCC)[nH]c(=O)c32)cc1,test_scaffolds
CCCSc1nc2c(c(=O)[nH]1)C(c1cccc(OC)c1)CC(=O)N2,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(c1cccc(OC)c1)CC(=O)N2,test_scaffolds
C=CCSc1nc2c(c(=O)[nH]1)C(c1cccc(OC)c1)CC(=O)N2,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(c1ccc(O)c(OC)c1)CC(=O)N2,test_scaffolds
C=CCOc1ccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1,test_scaffolds
CCCSc1nc2c(c(=O)[nH]1)C(c1cccc(F)c1)CC(=O)N2,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(c1cccc(F)c1)CC(=O)N2,test_scaffolds
C=CCSc1nc2c(c(=O)[nH]1)C(c1cccc(F)c1)CC(=O)N2,test_scaffolds
CCCSc1nc2c(c(=O)[nH]1)C(c1ccc(O)cc1)CC(=O)N2,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(c1ccc(O)cc1)CC(=O)N2,test_scaffolds
Nc1nc2c(c(=O)[nH]1)C(c1ccccc1Br)CC(=O)N2,test_scaffolds
Nc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1Cl)CC(=O)N2,test_scaffolds
Nc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)c(Cl)c1)CC(=O)N2,test_scaffolds
Nc1nc2c(c(=O)[nH]1)C(c1c(Cl)cccc1Cl)CC(=O)N2,test_scaffolds
Cc1ccccc1C1CC(=O)Nc2nc(N)[nH]c(=O)c21,test_scaffolds
Cc1cccc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)c1,test_scaffolds
Cc1ccc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc1,test_scaffolds
COc1ccccc1C1CC(=O)Nc2nc(N)[nH]c(=O)c21,test_scaffolds
COc1ccc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)c(OC)c1OC,test_scaffolds
COc1cc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc(OC)c1OC,test_scaffolds
CCOc1ccccc1C1CC(=O)Nc2nc(N)[nH]c(=O)c21,test_scaffolds
CCOc1ccc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc1,test_scaffolds
Nc1nc2c(c(=O)[nH]1)C(c1ccccc1C(F)(F)F)CC(=O)N2,test_scaffolds
C=CCOc1ccc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc1,test_scaffolds
CCc1ccc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc1,test_scaffolds
COc1cc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc(OC)c1O,test_scaffolds
C=CCOc1ccc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc1OC,test_scaffolds
CCc1ccc(C2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)s1,test_scaffolds
Cc1ccc(C2CC(=O)Oc3c2c(=O)[nH]c2ccccc32)s1,test_scaffolds
Cc1cc2c(cc1NS(C)(=O)=O)c1c(n2S(C)(=O)=O)CCC1,test_scaffolds
Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1C1CCCC1,test_scaffolds
CCn1c(=O)c2c(nc3n(C4CCCC4)c(C)cn23)n(C)c1=O,test_scaffolds
CCCn1c(=O)c2c(nc3n(C4CCCC4)c(C)cn23)n(C)c1=O,test_scaffolds
C=CCn1c(=O)c2c(nc3n(C4CCCC4)c(C)cn23)n(C)c1=O,test_scaffolds
C=C(C)Cn1c(=O)c2c(nc3n(C4CCCC4)c(C)cn23)n(C)c1=O,test_scaffolds
CC=CCn1c(=O)c2c(nc3n(C4CCCC4)c(C)cn23)n(C)c1=O,test_scaffolds
COCCn1c(=O)c2c(nc3n(C4CCCC4)c(C)cn23)n(C)c1=O,test_scaffolds
Cc1cn2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc2n1C1CCCC1,test_scaffolds
CCn1c(=O)c2c(nc3n(C4CCCC4)c(C)c(C)n23)n(C)c1=O,test_scaffolds
CCCn1c(=O)c2c(nc3n(C4CCCC4)c(C)c(C)n23)n(C)c1=O,test_scaffolds
C=CCn1c(=O)c2c(nc3n(C4CCCC4)c(C)c(C)n23)n(C)c1=O,test_scaffolds
[H]N=C1Nc2nc(N)[nH]c(=O)c2C(c2ccc(F)cc2)C1C#N,test_scaffolds
CC(O)Cn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
CC1CCCC(NC(=O)COC(=O)CC2CCCC2)C1C,test_scaffolds
Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1F,test_scaffolds
Cc1occc1-c1nnc(SC(C)C(=O)Nc2ccccc2)n1C,test_scaffolds
CC1CCCC(C)N1C(=O)c1cc(=O)c2ccccc2o1,test_scaffolds
COc1ccc(O)c(C(=O)OCc2cc(=O)n3ccsc3n2)c1,test_scaffolds
O=C(CSc1nnc(-c2ccccc2O)o1)Nc1ccc(F)cc1,test_scaffolds
COc1ccccc1C(=O)NCC1COc2ccccc2O1,test_scaffolds
COc1ccccc1C(=O)NC(C)C1COc2ccccc2O1,test_scaffolds
COCCNC(=O)c1csc(CN2C(=O)COc3ccccc32)n1,test_scaffolds
COc1ccccc1CN(C)C(=O)COC(=O)c1cccn1C,test_scaffolds
Cc1cnc(C(=O)OCC(=O)NCC2COc3ccccc3O2)cn1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2F)c1C,test_scaffolds
Cc1ccc2oc(=O)c3cnn(CC(=O)NC4CCCCC4)c3c2c1,test_scaffolds
Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCCCCC4)c3c2c1,test_scaffolds
Cc1ccc2oc(=O)c3cnn(CC(=O)NCC4CCCO4)c3c2c1,test_scaffolds
CCOC(=O)c1[nH]c2ccccc2c(=O)c1-c1ccccc1,test_scaffolds
COc1ccc(C(=O)N2C=Cc3ccccc3C2C(N)=O)cc1,test_scaffolds
NC(=O)C1c2ccccc2C=CN1C(=O)c1ccccc1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2cnccn2)CC1,test_scaffolds
O=C(CSc1nnns1)N1CCCc2ccccc21,test_scaffolds
O=C(NCc1ccco1)C1CCCN(C(=O)Nc2ccccc2)C1,test_scaffolds
CCc1ccccc1NC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
Cc1cccc(NC(=O)C2CCN(c3ncccn3)CC2)c1C,test_scaffolds
Cc1ccc(NC(=O)C2CCN(c3ncccn3)CC2)cc1C,test_scaffolds
Cc1cccc(C)c1NC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
Cc1ccc(NC(=O)C2CCN(c3ncccn3)CC2)c(C)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)C2CCN(c3ncccn3)CC2)c1,test_scaffolds
CCc1cccc(CC)c1NC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
COc1ccc(NC(=O)C2CCN(c3ncccn3)CC2)cc1,test_scaffolds
CCOc1ccc(NC(=O)C2CCN(c3ncccn3)CC2)cc1,test_scaffolds
COc1ccc(NC(=O)C2CCN(c3ncccn3)CC2)c(OC)c1,test_scaffolds
COc1cc(NC(=O)C2CCN(c3ncccn3)CC2)cc(OC)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C2CCN(c3ncccn3)CC2)cc1,test_scaffolds
Cc1ccc(C)c(NC(=O)C2CCN(c3ncccn3)CC2)c1,test_scaffolds
Cc1cc(C)c(NC(=O)C2CCN(c3ncccn3)CC2)c(C)c1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
CCOc1cccc(NC(=O)C2CCN(c3ncccn3)CC2)c1,test_scaffolds
COc1ccc(NC(=O)C2CCN(c3ncccn3)CC2)cc1OC,test_scaffolds
COc1cccc(OC)c1NC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
Cc1ccnc(N2CCC(C(=O)NC3CCCCC3)CC2)n1,test_scaffolds
Cc1ccnc(N2CCC(C(=O)Nc3ccccc3C)CC2)n1,test_scaffolds
Cc1ccnc(N2CCC(C(=O)Nc3c(C)cccc3C)CC2)n1,test_scaffolds
CCOc1ccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)cc1,test_scaffolds
CCOc1ccccc1NC(=O)C1CCN(c2nccc(C)n2)CC1,test_scaffolds
COc1ccc(C)cc1NC(=O)C1CCN(c2nccc(C)n2)CC1,test_scaffolds
Cc1ccnc(N2CCC(C(=O)Nc3ccccc3F)CC2)n1,test_scaffolds
Cc1ccnc(N2CCC(C(=O)Nc3ccccc3Cl)CC2)n1,test_scaffolds
Cc1ccnc(N2CCC(C(=O)Nc3cccc(Cl)c3)CC2)n1,test_scaffolds
Cc1ccnc(N2CCC(C(=O)NC3CCC(C)CC3)CC2)n1,test_scaffolds
Cc1cc(C)nc(N2CCC(C(=O)NC3CCCCC3)CC2)n1,test_scaffolds
COc1ccc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)cc1,test_scaffolds
COc1cccc(NC(=O)C2CCN(c3nc(C)cc(C)n3)CC2)c1,test_scaffolds
Cc1cc(C)nc(N2CCC(C(=O)Nc3cccc(F)c3)CC2)n1,test_scaffolds
COc1ccccc1NC(=O)C1CCN(c2nc(C)cc(C)n2)CC1,test_scaffolds
Cc1cc(C)nc(N2CCC(C(=O)Nc3ccc(F)cc3)CC2)n1,test_scaffolds
Cc1cc(C)nc(N2CCC(C(=O)NC3CCC(C)CC3)CC2)n1,test_scaffolds
Cc1cc(C)nc(N2CCC(C(=O)Nc3ccc(F)cc3F)CC2)n1,test_scaffolds
CCCCNC(=O)Cn1c(-c2ccc(C)cc2)noc1=O,test_scaffolds
O=C1OCCC1OC(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
N#CCCCn1c(-c2ccc(Cl)cc2)noc1=O,test_scaffolds
COCCn1c(SCC#N)nnc1-c1cnccn1,test_scaffolds
COCCn1c(SC)nnc1-c1cnccn1,test_scaffolds
O=c1[nH]c2ccccc2n1C1CCN(c2ncccn2)CC1,test_scaffolds
c1ccc(OCCCCn2nnc(-c3ccncc3)n2)cc1,test_scaffolds
O=C(c1c(F)cccc1F)N1CCC(O)(c2ccc(F)cc2)CC1,test_scaffolds
Cc1cc(NC(=O)CSc2nccc(-c3ccc(F)cc3)n2)no1,test_scaffolds
O=C(CSc1nnnn1C1CCCC1)NC1CCCCC1,test_scaffolds
c1ccc(Cn2nnc3c(NC4CC4)ncnc32)cc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1c2ccccc2CC1C,test_scaffolds
Cc1ccc(CNC(=O)CCc2nc(-c3cccs3)no2)cc1,test_scaffolds
COc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccco1,test_scaffolds
Cc1ccc(N2CC(C(=O)NCc3ccncc3)CC2=O)cc1Cl,test_scaffolds
O=C(Nc1cccnc1)C1CC(=O)N(CCc2ccc(F)cc2)C1,test_scaffolds
Cc1ccc(N2CC(C(=O)NCc3ccncc3)CC2=O)cc1C,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)NCc2cccnc2)cc1,test_scaffolds
Cc1cc(C)n(CC(O)Cn2cc(CO)c3ccccc32)n1,test_scaffolds
CCOC(=O)c1cnc(N2CCc3ccccc3C2)nc1N,test_scaffolds
CC(=O)c1ccc(Nc2c(Cl)c(C)nc3ncnn23)cc1,test_scaffolds
CC(=O)c1cccc(Nc2c(Cl)c(C)nc3ncnn23)c1,test_scaffolds
COc1cccc(Nc2c(Cl)c(C)nc3ncnn23)c1,test_scaffolds
O=C1OCCC1OC(=O)C12CC3CC(CC(Br)(C3)C1)C2,test_scaffolds
Cc1nc(SCC(=O)N2CCC(C(N)=O)CC2)nc2c1CCCC2,test_scaffolds
COc1ccc(C)cc1NC(=O)C1CC(=O)N(c2ccccc2C)C1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ncccn3)CC2=O)cc1Cl,test_scaffolds
Cc1cc(NC(=O)C2CC(=O)N(C(C)(C)C)C2)no1,test_scaffolds
CC(C)(C)NC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1cc(C)nc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)n1,test_scaffolds
CCc1nc2ccccc2c(C(=O)OC(C)C(N)=O)c1C,test_scaffolds
COC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CCCCS(=O)(=O)c1nc2c(cc1C#N)CCCC2,test_scaffolds
O=C(OCc1ccccc1Cl)c1cc(=O)[nH]c2ccccc12,test_scaffolds
NC(=O)c1nsc(C(=O)OCC(=O)NC2CCCCC2)c1N,test_scaffolds
Fc1c(F)c(F)c(SCCc2ccncc2)c(F)c1F,test_scaffolds
Nc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1,test_scaffolds
Nc1c(C(=O)NCc2ccco2)nnn1-c1ccccc1F,test_scaffolds
Nc1c(C(=O)NCc2ccco2)nnn1-c1ccc(F)cc1,test_scaffolds
Cc1ccc(-n2nnc(C(=O)NCc3ccco3)c2N)cc1Cl,test_scaffolds
Cc1ccc(-n2nnc(C(=O)NCc3ccco3)c2N)cc1F,test_scaffolds
Cc1ccc(Cl)cc1-n1nnc(C(=O)NCc2ccco2)c1N,test_scaffolds
Cc1ccc(-n2nnc(C(=O)NCc3ccco3)c2N)cc1,test_scaffolds
Cc1ccccc1-n1nnc(C(=O)NCc2ccco2)c1N,test_scaffolds
CC1(C(=O)NCc2ccccc2)CC1(Br)Br,test_scaffolds
Nc1c(C(=O)NCc2ccco2)nnn1-c1ccccc1Cl,test_scaffolds
CSc1cccc(-n2nnc(C(=O)NCc3ccco3)c2N)c1,test_scaffolds
CCOc1ccccc1-n1nnc(C(=O)NCc2ccco2)c1N,test_scaffolds
COCCN(C(=O)c1ccc(C#N)cc1)c1nnc(C)s1,test_scaffolds
Cc1ccc(C(=O)NCCCNC(=O)c2ccccc2C)cn1,test_scaffolds
Cc1cccc(C(=O)NCCCNC(=O)c2ccc(C)nc2)c1,test_scaffolds
Cc1ccc(C(=O)NCCCNC(=O)c2ccc(C)nc2)cc1,test_scaffolds
Cc1ccc(C(=O)NCCCNC(=O)c2ccccc2F)cn1,test_scaffolds
Cc1ccc(C(=O)NCCCNC(=O)c2cccc(F)c2)cn1,test_scaffolds
Cc1ccc(C(=O)NCCCNC(=O)c2ccc(F)cc2)cn1,test_scaffolds
Cc1ccc(C(=O)NCCCNC(=O)c2ccc(Cl)cc2)cn1,test_scaffolds
Cc1ccc(C(=O)NCCCNC(=O)c2cccc(Cl)c2)cn1,test_scaffolds
COc1ccccc1C(=O)NCCCNC(=O)c1ccc(C)nc1,test_scaffolds
COc1cccc(C(=O)NCCCNC(=O)c2ccc(C)nc2)c1,test_scaffolds
COc1ccc(C(=O)NCCCNC(=O)c2ccc(C)nc2)cc1,test_scaffolds
COc1c(C)cccc1C(=O)NCCCNC(=O)c1ccc(C)nc1,test_scaffolds
CC(c1ccccc1F)n1cc(C(=O)NC2CCCCC2)nn1,test_scaffolds
CC1CCCCC1NC(=O)c1cn(C(C)c2ccccc2F)nn1,test_scaffolds
O=C(CNC(=O)c1ccco1)NC1CCCCCC1,test_scaffolds
CS(=O)(=O)N(CC(=O)NCC1CCCO1)c1ccc(F)c(F)c1,test_scaffolds
CC(C)(C)c1ccccc1OCC(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(F)c(F)c1,test_scaffolds
CCC(Oc1ccccc1F)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CCC(Oc1ccccc1OC)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCCC2)cc1CC,test_scaffolds
Cc1ccc(C(=O)NCCn2nc(C)cc2C)cc1,test_scaffolds
Cc1cc(C)n(C(C)CNC(=O)c2ccccc2)n1,test_scaffolds
Cc1ccc(C(=O)NCC(C)n2nc(C)cc2C)cc1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2cccc(Br)c2)n1,test_scaffolds
Cc1cc(C)n(C(C)CNC(=O)c2cccc(Br)c2)n1,test_scaffolds
Cc1cc(C)n(C(C)CNC(=O)c2ccccc2Cl)n1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2ccccc2Cl)n1,test_scaffolds
COc1ccccc1OC(C)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
Cn1c2c(c(=O)n(C)c1=O)C1(O)C(=O)c3ccccc3C1(O)N2,test_scaffolds
CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NC2CCCC2)C3C1=O,test_scaffolds
O=C1c2ccccc2C(Nc2cccc(F)c2)N1Cc1ccco1,test_scaffolds
O=C1c2ccccc2C(Nc2ccc(F)cc2)N1Cc1ccco1,test_scaffolds
O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCC1CCCO1,test_scaffolds
O=C(CSc1nc2ncccc2[nH]1)Nc1ccccc1F,test_scaffolds
CC1CC(c2ccccc2)n2ncnc2N1C(=O)c1ccccc1F,test_scaffolds
Cc1nc2ncnn2c(N2CCc3ccccc3C2)c1Cl,test_scaffolds
Cc1nc2ncnn2c(Nc2ccc(F)cc2)c1Cl,test_scaffolds
Cc1ccccc1NC(=O)CSc1nc(-c2ccncc2)n[nH]1,test_scaffolds
COc1ccc2nc(SCC#N)c(C#N)cc2c1,test_scaffolds
CC(Sc1nnc(-c2c[nH]c3ccccc23)o1)C(=O)NC1CC1,test_scaffolds
O=C(CSc1nc2ccccc2c(=O)[nH]1)N1CCCC1,test_scaffolds
COC(=O)c1cccc(COC(=O)c2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
COc1ccc(C)cc1-n1nnnc1SC(C)C(=O)NC1CC1,test_scaffolds
COc1cc(CNc2nnnn2C)ccc1OCc1ccc(F)cc1,test_scaffolds
COc1cc(CNc2nnnn2C)ccc1OCc1ccccc1F,test_scaffolds
COc1cc(CNc2nnnn2C)ccc1OCc1cccc(C)c1,test_scaffolds
COc1cc(CNc2nnnn2C)ccc1OCc1ccc(C)cc1,test_scaffolds
COc1cc(CNc2nnnn2C)ccc1OCc1ccccc1C,test_scaffolds
CSc1nsc(SCC(=O)Nc2ccc(C)cc2)n1,test_scaffolds
O=C(Nc1ncccn1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ncccn3)CC2=O)cc1C,test_scaffolds
CCC(Oc1ccc(Cl)cc1)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
COCC(C)NC(=O)CSc1nc2ccccc2o1,test_scaffolds
O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccccn1,test_scaffolds
Cc1cccnc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21,test_scaffolds
Cc1nc2ncnn2c(N(C)C)c1Cc1ccccc1,test_scaffolds
CCCNc1c(Cc2ccccc2)c(C)nc2ncnn12,test_scaffolds
Cc1nc2ncnn2c(NC(C)C)c1Cc1ccccc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1F,test_scaffolds
COc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1F,test_scaffolds
COc1ccc(OCCOc2cccc(N)c2)cc1,test_scaffolds
Cc1nc2c3ccccc3nc(N3CC(C)CC(C)C3)n2n1,test_scaffolds
Cc1nc2c3ccccc3nc(N3CCCC(C)C3)n2n1,test_scaffolds
COc1ccc(-c2nnc(N(C)C(=O)C3CCOC3)s2)cc1,test_scaffolds
Cc1cc(NCCCO)n2nc(C)c(-c3ccc(F)cc3)c2n1,test_scaffolds
CCc1nn2c(NCCO)cc(C)nc2c1-c1ccc(F)cc1,test_scaffolds
O=C(CCn1c(=O)sc2ccccc21)Nc1ccc(F)cc1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(-c3ccccc3F)o2)s1,test_scaffolds
CSc1ncc(C(=O)Nc2ccccc2Cl)cn1,test_scaffolds
CSc1nnc(C2CCN(C(=O)N3CCCC3)CC2)n1C,test_scaffolds
CCn1c(SC)nnc1C1CCN(C(=O)N2CCCC2)CC1,test_scaffolds
CSc1nnc(C2CCN(C(=O)N3CCCC3)CC2)n1C(C)C,test_scaffolds
CSc1nnc(CCNC(=O)NC2CCCCC2)n1C,test_scaffolds
CCSc1nnc(CCNC(=O)NC2CCCCC2)n1C,test_scaffolds
CCn1c(CCNC(=O)NC2CCCCC2)nnc1SC,test_scaffolds
CSc1nnc(CCNC(=O)NC2CCCCC2)n1C(C)C,test_scaffolds
Cn1c(CCNC(=O)C2CCCO2)nnc1SCc1ccccc1,test_scaffolds
CC(C)CNC(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCCC1,test_scaffolds
CC(NC(=O)Nc1ccc(Cl)cc1)c1nc(-c2cccnc2)n[nH]1,test_scaffolds
CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1,test_scaffolds
CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1,test_scaffolds
CC(C)C(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1,test_scaffolds
CCn1c(=O)n(CC)c2cc(NC(=O)c3ccncc3)ccc21,test_scaffolds
COCc1nn2c(C)cc(C)nc2c1-c1ccccc1,test_scaffolds
Cc1cccc(OC(C)C(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
CCCN1Cc2cccc(C(=O)NC3CCCCC3)c2C1=O,test_scaffolds
Cc1cc(C(=O)Nc2c(C)nn(Cc3ccccc3)c2C)on1,test_scaffolds
Cc1ccc(Cn2nc(C)c(NC(=O)c3cc(C)no3)c2C)cc1,test_scaffolds
CCOC(=O)N1CCC(NC(=O)c2cc3ccccn3n2)CC1,test_scaffolds
O=C(c1ccn(C(=O)c2ccccc2)n1)N1CCOCC1,test_scaffolds
CC(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
Cc1n[nH]c(NCCNc2cccc3c2CCCC3)nc1=O,test_scaffolds
Cc1ccc(OCCSc2nccc(=O)[nH]2)cc1,test_scaffolds
COc1ccc(CCNc2nc(C)cc(=O)[nH]2)cc1,test_scaffolds
CCc1cc(=O)[nH]c(N2CCN(C(C)=O)CC2)n1,test_scaffolds
CC(C)Cc1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
O=c1[nH]c2ccc(S(=O)(=O)Nc3ccccc3)cc2[nH]1,test_scaffolds
Cc1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1C,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1C,test_scaffolds
Cc1cc(C)c(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c(C)c1,test_scaffolds
CCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
CN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
COc1cc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc(OC)c1,test_scaffolds
Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c(C)c1,test_scaffolds
Cc1cccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1C,test_scaffolds
Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1,test_scaffolds
CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,test_scaffolds
Cc1cccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,test_scaffolds
COC(=O)c1ccc(CSc2nnnn2-c2ccccc2)cc1,test_scaffolds
CCOC(=O)c1ccc(COC(=O)c2ccco2)cc1,test_scaffolds
CC(=O)Nc1nnc(C(c2ccccc2)c2ccccc2)s1,test_scaffolds
COc1ccc(-c2cc(-c3ccc(OC)cc3O)n[nH]2)cc1,test_scaffolds
O=C(COC(=O)C1(c2ccc(Cl)cc2)CC1)NCc1ccco1,test_scaffolds
CC(Sc1nnnn1-c1ccc(Cl)cc1)C(=O)NC1CC1,test_scaffolds
CCN(C(=O)CCn1c(=O)sc2ccccc21)c1cccc(C)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)CCn1c(=O)sc2ccccc21,test_scaffolds
CC(C)c1ccc(C(=O)NCCCNC(=O)c2cccnc2)cc1,test_scaffolds
CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2cccnc2)cc1,test_scaffolds
COc1cccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1,test_scaffolds
COc1cc(OC)c(NC(=O)C2CCCCC2)cc1NC(C)=O,test_scaffolds
CCCn1c(SCc2cc(=O)oc3cc(C)c(C)cc23)n[nH]c1=O,test_scaffolds
CSc1ccccc1NC(=O)C1CC(=O)N(c2cccc(C)c2)C1,test_scaffolds
NC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,test_scaffolds
CNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,test_scaffolds
COc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F,test_scaffolds
CSc1cccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3ccccc3OC)C2)cc1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccccc2F)CC1=O,test_scaffolds
CCOc1ccccc1N1CC(C(=O)Nc2ccccc2F)CC1=O,test_scaffolds
CCOc1ccccc1N1CC(C(=O)Nc2ccc(F)cc2)CC1=O,test_scaffolds
Cc1cc2c(SCC(=O)Nc3ccc(F)cc3)ncnc2s1,test_scaffolds
Cc1cc2c(SCC(=O)Nc3ccccc3C)ncnc2s1,test_scaffolds
Cc1cccc(NC(=O)CSc2ncnc3sc(C)cc23)c1,test_scaffolds
Cc1ccc(NC(=O)CSc2ncnc3sc(C)cc23)cc1,test_scaffolds
COc1ccccc1NC(=O)CSc1ncnc2sc(C)cc12,test_scaffolds
COc1cccc(NC(=O)CSc2ncnc3sc(C)cc23)c1,test_scaffolds
N#CC1(NC(=O)CSc2nc(-c3cccs3)n[nH]2)CCCC1,test_scaffolds
CC(C)C(C)NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CCC(C)NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CCN(CC)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CC(C)CCNC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
COc1ccc(C(=O)CSc2ccc3c(c2)OCCO3)cc1OC,test_scaffolds
CC(C#N)Sc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CC(Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)NC1CC1,test_scaffolds
CNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1C,test_scaffolds
COc1ccc(C(=O)C(C)Sc2ccc3c(c2)OCCO3)cc1,test_scaffolds
CCOc1ccccc1-n1nnnc1SCc1cccc(C#N)c1,test_scaffolds
CC1CN(C(=O)CSc2nnc(-c3ccccc3)o2)CC(C)O1,test_scaffolds
Cc1ccc(COC(=O)c2nc3nc(C)cc(C)n3n2)cc1,test_scaffolds
Cc1cc(C)n2nc(C(=O)OCc3ccc(Cl)cc3)nc2n1,test_scaffolds
Cc1cc(C)n2nc(C(=O)OCc3ccccc3)nc2n1,test_scaffolds
Cc1cc(C)n2nc(C(=O)OCc3cccc(Cl)c3)nc2n1,test_scaffolds
Cc1cc(C)n2nc(C(=O)OCC(=O)N3CCCCCC3)nc2n1,test_scaffolds
Cc1cc(C)n2nc(C(=O)OC(C)c3ccccc3Cl)nc2n1,test_scaffolds
Cc1cccc(-c2c(N)n(C)c3ccccc3c2=O)c1,test_scaffolds
COc1ccccc1-c1c(N)n(C)c2ccccc2c1=O,test_scaffolds
Cn1c(N)c(-c2ccc(F)cc2)c(=O)c2ccccc21,test_scaffolds
COc1cc(-c2c(N)n(C)c3ccccc3c2=O)cc(OC)c1OC,test_scaffolds
Cn1c(N)c(-c2cccc(Cl)c2)c(=O)c2ccccc21,test_scaffolds
COc1ccc(-c2c(N)n(C)c3ccccc3c2=O)cc1,test_scaffolds
Cc1ccc(-c2c(N)n(C)c3ccccc3c2=O)cc1,test_scaffolds
CCn1c(N)c(-c2ccccc2Cl)c(=O)c2ccccc21,test_scaffolds
Cn1c(N)c(-c2ccccc2Cl)c(=O)c2ccccc21,test_scaffolds
CN(C(=O)CCn1c(=O)sc2ccccc21)c1ccccc1,test_scaffolds
CCN(C(=O)CCn1c(=O)sc2ccccc21)c1ccccc1,test_scaffolds
CCOc1ccc(NC(=O)CCn2c(=O)sc3ccccc32)cc1,test_scaffolds
Cc1ccc(N(CC(=O)NCc2ccco2)S(C)(=O)=O)cc1,test_scaffolds
COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)C1,test_scaffolds
CCc1c(C(=O)NCc2ccc(OC)cc2)[nH]c(C)c1C(C)=O,test_scaffolds
CCc1c(C(=O)NCc2ccccc2OC)[nH]c(C)c1C(C)=O,test_scaffolds
CCc1c(C(=O)NCc2ccc(F)cc2)[nH]c(C)c1C(C)=O,test_scaffolds
Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccc1F,test_scaffolds
Cc1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1C,test_scaffolds
Cc1nc2ccc(-c3nc4cc(N)ccc4o3)cc2[nH]1,test_scaffolds
O=S(=O)(NCCSc1ncnc2[nH]cnc12)c1ccccc1,test_scaffolds
CC(Sc1ncn[nH]1)c1nc2ccccc2c(=O)[nH]1,test_scaffolds
COc1ccc(-n2nnnc2SC(C)C(=O)NC2CC2)cc1,test_scaffolds
COc1ccc(-n2nnnc2SCc2ccccc2)cc1,test_scaffolds
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1N,test_scaffolds
Nc1oc2ccccc2c(=O)c1C(=O)NCCc1ccccc1,test_scaffolds
CC1(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)CC1(Cl)Cl,test_scaffolds
CCc1nnc(NC(=O)c2ccc(COc3cccc(C)c3)o2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(COc3ccccc3C)o2)s1,test_scaffolds
c1ccc(-n2c(SCc3ccncc3)nnc2-c2cccnc2)cc1,test_scaffolds
CCSc1nnc(NC(=O)c2nnn(-c3ccccc3)c2C)s1,test_scaffolds
CCc1nnc(NC(=O)c2nnn(-c3ccccc3Cl)c2C)s1,test_scaffolds
CN(CCC#N)C(=O)CSc1nc2ccccc2o1,test_scaffolds
CCN(CC(=O)NC(C)C)C(=O)CSc1nc2ccccc2o1,test_scaffolds
CC1CCC(NC(=O)Cn2ncc3c(=O)oc4ccccc4c32)CC1,test_scaffolds
CC1CCCCC1NC(=O)Cn1ncc2c(=O)oc3ccccc3c21,test_scaffolds
Nc1cc(-c2ccc(Cl)cc2)nn1S(=O)(=O)Cc1ccccc1,test_scaffolds
Cc1cc(NC(=O)c2ccc(-n3cnnn3)cc2)no1,test_scaffolds
Nc1cc(-c2cccc(F)c2)nn1S(=O)(=O)Cc1ccccc1,test_scaffolds
CCS(=O)(=O)Nc1ccc2oc3c(c2c1)C(=O)CCC3,test_scaffolds
CS(=O)(=O)Nc1ccc2oc3c(c2c1)C(=O)CCC3,test_scaffolds
Fc1ccc(-c2nnn3c2nc(N2CCOCC2)c2ccccc23)cc1,test_scaffolds
N#Cc1cccc(CSc2nnnn2-c2ccccc2)c1,test_scaffolds
CC(Sc1nnnn1-c1ccccc1)C(=O)NC1CC1,test_scaffolds
CC(Sc1nnnn1-c1ccccc1)C(=O)NCC1CCCCC1,test_scaffolds
O=C1CC(=O)Nc2cc(S(=O)(=O)NCc3ccco3)ccc2N1,test_scaffolds
CN(Cc1ccco1)S(=O)(=O)c1ccc2c(c1)NC(=O)CC(=O)N2,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)NCc1ccccc1,test_scaffolds
CCC(Cc1ccccc1)NC(=O)Cn1ncc2ccsc2c1=O,test_scaffolds
COc1ccccc1CNC(=O)CC1Oc2ccccc2NC1=O,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)NCc1ccc(F)cc1,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)NCCc1ccccc1,test_scaffolds
Cc1ccc(-c2nnn(CC(=O)Nc3cc(C)on3)n2)cc1,test_scaffolds
O=C(COC(=O)c1cc2ccccc2[nH]1)NCc1ccc(F)cc1,test_scaffolds
COc1ccc(-c2nnn(CCCc3ccccc3)n2)cc1OC,test_scaffolds
O=C1OCCC1Sc1ncnc2cc(-c3ccc(F)cc3)sc12,test_scaffolds
Nc1nccnc1C(=O)OCC(=O)N1CCc2ccccc2C1,test_scaffolds
COc1ccc(CNC(=O)C(C)OC(=O)c2sc(C)nc2C)cc1,test_scaffolds
Cn1ncc(NC(=O)Nc2ccc(F)cc2F)c1C(N)=O,test_scaffolds
COc1ccccc1S(=O)Cc1ccc(C(=O)NC2CCCC2)o1,test_scaffolds
CCCNC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2,test_scaffolds
C=CCNC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2,test_scaffolds
CN(C)S(=O)(=O)Oc1ccc(Cl)c2cccnc12,test_scaffolds
CCOC(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
Cn1cc(Br)c(C(=O)NC23CC4CC(CC(C4)C2)C3)n1,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2cccc(Cl)c2Cl)nc1=O,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ccc(F)cc2)nc1=O,test_scaffolds
Cc1n[nH]c(SCC(=O)N2CCCCCC2)nc1=O,test_scaffolds
Cc1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1,test_scaffolds
CCCc1cc(=O)[nH]c(SCC(=O)N2CCOCC2)n1,test_scaffolds
CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccco1,test_scaffolds
O=C(Nn1cnnc1)c1cc(-c2cccc(Cl)c2)nc2ccccc12,test_scaffolds
CCCOc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C,test_scaffolds
NC(=O)C1CCN(C(=O)c2cc3c(s2)-c2ccccc2OC3)CC1,test_scaffolds
CN(C)S(=O)(=O)N(CC(=O)NCc1ccco1)c1ccccc1,test_scaffolds
O=c1[nH]c(Cn2nnc(-c3ccc4c(c3)OCO4)n2)nc2ccccc12,test_scaffolds
Nc1cc(=O)[nH]c(SCCOc2ccccc2Cl)n1,test_scaffolds
Oc1ccc(-n2nnnc2SCCCOc2ccc(F)cc2)cc1,test_scaffolds
Oc1ccc(-n2nnnc2SCCCc2ccccc2)cc1,test_scaffolds
Cc1ccc(CSc2nnnn2-c2ccc(O)cc2)cc1,test_scaffolds
COc1ccc(CSc2nnnn2-c2ccc(O)cc2)cc1F,test_scaffolds
COCCNc1cnn(C23CC4CC(CC(C4)C2)C3)c(=O)c1Cl,test_scaffolds
O=c1c(Cl)c(NCCO)cnn1C12CC3CC(CC(C3)C1)C2,test_scaffolds
Oc1ccc(-n2nnnc2SCc2ccccc2F)cc1,test_scaffolds
Oc1ccc(-n2nnnc2SCc2ccccc2)cc1,test_scaffolds
Oc1ccc(-n2nnnc2SCc2cccc(Cl)c2)cc1,test_scaffolds
O=C(CSc1nnnn1-c1ccc(O)cc1)NCC1CCCCC1,test_scaffolds
Cc1ccn2c(=O)c(C(=O)Nc3ccc4c(c3)OCO4)cnc2c1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnc(C)s2)c1C,test_scaffolds
CCOC(=O)c1[nH]c(C)c(C(=O)NC2CCCC2)c1C,test_scaffolds
CCOC(=O)c1c(C)c(C(=O)NC2CCCC2)c(C)n1CC,test_scaffolds
Cc1ccc(-c2csc(NC(=O)CSc3nncs3)n2)cc1,test_scaffolds
COc1ccc(-n2nnnc2-c2c[nH]c3c(F)cc(F)cc23)cc1,test_scaffolds
O=C(Cn1ncc2c1-c1ccccc1OC2)NC1CCCCC1,test_scaffolds
CNC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2,test_scaffolds
CCC(=O)Nc1sc2c(c1C(=O)NC)CCC2,test_scaffolds
CNC(=O)c1c(NC(=O)C(C)C)sc2c1CCC2,test_scaffolds
CNC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCC2,test_scaffolds
CCCC(=O)Nc1sc2c(c1C(=O)NC)CCC2,test_scaffolds
CNC(=O)c1c(NC(=O)C2CC2)sc2c1CCCCC2,test_scaffolds
Cn1cc(S(=O)(=O)N2CCCCCC2)c(=O)n(C)c1=O,test_scaffolds
Cc1c(S(=O)(=O)NC2CCCCCC2)c(=O)n(C)c(=O)n1C,test_scaffolds
Cn1cc(S(=O)(=O)Oc2ccc3c(c2)CCC3)c(=O)n(C)c1=O,test_scaffolds
Cn1c(SCc2ccccc2)nc2c(c1=O)SCC2,test_scaffolds
CC(C)Cc1nc(=O)c2nnn(Cc3ccccc3F)c2[nH]1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(C)=O,test_scaffolds
O=C(CSc1ncn(-c2ccccc2)n1)N1CCCC1,test_scaffolds
Cc1csc2nc(COC(=O)c3ccccc3Cl)cc(=O)n12,test_scaffolds
CSc1nsc(SCC(=O)Nc2ccccc2C)n1,test_scaffolds
CCOc1ccccc1NC(=O)CSc1nc(SC)ns1,test_scaffolds
CC(Oc1ccc(Br)cc1)C(=O)N1CCCCC1,test_scaffolds
CSc1nsc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1,test_scaffolds
COc1cccc(NC(=O)CSc2nc(SC)ns2)c1,test_scaffolds
CSc1nsc(SCC(=O)Nc2ccccc2C(N)=O)n1,test_scaffolds
Cc1cc2oc(=O)cc(COC(=O)c3ccccn3)c2cc1C,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCCC1,test_scaffolds
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)N2CCCC2)cc1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3ccccc3C#N)CC2=O)cc1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
O=C(Nc1ncccn1)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
Cc1csc2nc(COC(=O)c3ccc(F)cc3)cc(=O)n12,test_scaffolds
Cc1cc(C(=O)CCC(=O)NCc2cccc(Cl)c2)c(C)s1,test_scaffolds
O=C(COc1ccccc1)NCC(=O)Nc1ccc(Cl)cc1F,test_scaffolds
CC1CCCCC1NC(=O)CCC(=O)c1ccccc1,test_scaffolds
C=CCNc1nc(-c2ccc(OC(C)=O)cc2)cs1,test_scaffolds
Cc1ccc(N2C(=O)Cn3cccc3C2C(=O)NC2CCCC2)cc1,test_scaffolds
O=C(OCc1ccc(Cl)c(Cl)c1)c1cccnc1,test_scaffolds
Cc1ccc(CNC(=O)CCC(=O)c2cc(C)sc2C)cc1,test_scaffolds
Cn1c(=O)cc(OCC(=O)Nc2ccc(F)cc2)c2ccccc21,test_scaffolds
Cc1ccc(NC(=O)COc2cc(=O)n(C)c3ccccc23)cc1F,test_scaffolds
Cn1c(=O)cc(OCC(=O)Nc2ccc(F)cc2F)c2ccccc21,test_scaffolds
COc1cccc(NC(=O)COc2cc(=O)n(C)c3ccccc23)c1,test_scaffolds
CC1CCCC(NC(=O)COc2cc(=O)n(C)c3ccccc23)C1C,test_scaffolds
CCn1c(=O)cc(OCC(=O)Nc2ccc(F)cc2)c2ccccc21,test_scaffolds
CCn1c(=O)cc(OCC(=O)Nc2ccccc2F)c2ccccc21,test_scaffolds
CCn1c(=O)cc(OCC(=O)NCc2cccs2)c2ccccc21,test_scaffolds
Nc1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
O=C(NCc1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1,test_scaffolds
CCOC(=O)N1CCN(c2c(N(C)C3CCCCC3)c(=O)c2=O)CC1,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)NCc1ccc(Cl)cc1,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)NCCc1ccc(Cl)cc1,test_scaffolds
COc1ccc(CNC(=O)CC2Oc3ccccc3NC2=O)cc1,test_scaffolds
Cc1ccc(CNC(=O)CC2Oc3ccccc3NC2=O)cc1,test_scaffolds
Cc1ccc(CCNC(=O)CC2Oc3ccccc3NC2=O)cc1,test_scaffolds
CCC(Cc1ccccc1)NC(=O)CC1Oc2ccccc2NC1=O,test_scaffolds
CCN(Cc1ccccc1)C(=O)CC1Oc2ccccc2NC1=O,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCc1ccccc1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCc1ccccc1Cl)O2,test_scaffolds
COc1ccc(CNC(=O)CC2Oc3ccc(C)cc3NC2=O)cc1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCc1ccccc1)O2,test_scaffolds
COc1ccccc1CNC(=O)CC1Oc2ccc(C)cc2NC1=O,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCc1ccc(F)cc1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCC(C)c1ccccc1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)N(C)Cc1ccccc1)O2,test_scaffolds
O=C(CC1Oc2ccc(Cl)cc2NC1=O)NCc1ccccc1,test_scaffolds
CCOC(=O)N1CCC(NC(=O)c2csc3c2CCCC3)CC1,test_scaffolds
COc1ccccc1CN(C)C(=O)CSc1nc2ccccc2[nH]1,test_scaffolds
CCCCNC(=O)c1csc(CN2C(=O)COc3ccccc32)n1,test_scaffolds
O=C(COC(=O)c1cccc(O)c1)NCc1ccco1,test_scaffolds
COc1ccccc1C(=O)OCc1cc(=O)n2c(C)csc2n1,test_scaffolds
O=C(OCc1cc(Cl)cc2c1OCOC2)c1ccco1,test_scaffolds
Cc1csc2nc(COC(=O)c3ccco3)cc(=O)n12,test_scaffolds
O=C(COC(=O)c1ccco1)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
COc1ccc(C(=O)OC(C)C(=O)NCc2ccco2)c(F)c1,test_scaffolds
Cc1nc(SCc2cc(=O)n3ccsc3n2)c(C#N)c(C)c1C,test_scaffolds
Cc1cc(C(=O)COC(=O)c2c[nH]c3ccccc23)c(C)n1C,test_scaffolds
CCOC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2,test_scaffolds
COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1OC,test_scaffolds
COc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(OC)c1OC,test_scaffolds
O=c1nc(NCCO)[nH]c2sc3c(c12)CCCC3,test_scaffolds
O=c1nc(SCCO)[nH]c2sc3c(c12)CCCC3,test_scaffolds
Nc1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2ccc3ccccc3n2)CC1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
Nc1cc(=O)[nH]c(SCC(=O)c2c[nH]c3ccccc23)n1,test_scaffolds
COc1cccc(OCCSc2nc(N)cc(=O)[nH]2)c1,test_scaffolds
CC(Sc1nncs1)C(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nncs2)c1C,test_scaffolds
O=C(CSc1nncs1)NCC1CCCCC1,test_scaffolds
Cc1csc(SCC(=O)NCCc2ccc(F)cc2)n1,test_scaffolds
Cc1csc(SCC(=O)c2ccc3c(c2)OCCO3)n1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nc(C)cs2)c1C,test_scaffolds
O=C(COC(=O)c1ccc(Cl)cc1O)NCc1ccco1,test_scaffolds
O=C(COc1ccc(Br)cc1F)c1ccc[nH]1,test_scaffolds
CC1CCN(C(=O)C(C)OC(=O)c2ccc(-n3cnnn3)cc2)CC1,test_scaffolds
NC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2F)c1C,test_scaffolds
O=c1cc(COc2ccccc2F)nc2sccn12,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)COc1ccccc1F,test_scaffolds
CCc1nc2ccccc2c(C)c1C(=O)OCC(N)=O,test_scaffolds
CCSc1nnc(CNC(=O)c2ccccc2)o1,test_scaffolds
CCCSc1nnc(CNC(=O)c2ccccc2)o1,test_scaffolds
CC(C)Sc1nnc(CNC(=O)c2ccccc2)o1,test_scaffolds
CCCCSc1nnc(CNC(=O)c2ccccc2)o1,test_scaffolds
CC(C)CCSc1nnc(CNC(=O)c2ccccc2)o1,test_scaffolds
C#CCSc1nnc(CNC(=O)c2ccccc2)o1,test_scaffolds
COCCSc1nnc(CNC(=O)c2ccccc2)o1,test_scaffolds
NC(=O)CSc1nnc(CNC(=O)c2ccccc2)o1,test_scaffolds
COC(=O)CSc1nnc(CNC(=O)c2ccccc2)o1,test_scaffolds
COC(=O)C(C)Sc1nnc(CNC(=O)c2ccccc2)o1,test_scaffolds
N#CCSc1nnc(CNC(=O)c2ccccc2)o1,test_scaffolds
CSc1nnc(CNC(=O)c2ccc(C(C)(C)C)cc2)o1,test_scaffolds
C#CCSc1nnc(CNC(=O)c2ccc(C(C)(C)C)cc2)o1,test_scaffolds
CNC(=O)CSc1nnc(CNC(=O)c2ccc(F)cc2)o1,test_scaffolds
CCSc1nnc(CNC(=O)c2ccc(F)cc2)o1,test_scaffolds
NC(=O)CSc1nnc(CNC(=O)c2ccc(F)cc2)o1,test_scaffolds
COC(=O)C(C)Sc1nnc(CNC(=O)c2ccc(F)cc2)o1,test_scaffolds
CSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1,test_scaffolds
CCSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1,test_scaffolds
CCCSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1,test_scaffolds
C#CCSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1,test_scaffolds
CCSc1nnc(CNC(=O)c2c(F)cccc2F)o1,test_scaffolds
CCC(C)Sc1nnc(CNC(=O)c2c(F)cccc2F)o1,test_scaffolds
C#CCSc1nnc(CNC(=O)c2c(F)cccc2F)o1,test_scaffolds
NC(=O)CSc1nnc(CNC(=O)c2c(F)cccc2F)o1,test_scaffolds
COC(=O)CSc1nnc(CNC(=O)c2c(F)cccc2F)o1,test_scaffolds
N#CCSc1nnc(CNC(=O)c2c(F)cccc2F)o1,test_scaffolds
Cc1ccc(-c2ccc(SCC(=O)Nc3nccs3)nn2)cc1,test_scaffolds
O=C(Cn1ncn2c(cc3sccc32)c1=O)NC1CCCCCC1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)C(C)Oc2ccc(C#N)cc2)c1C,test_scaffolds
Cc1cc(-n2c(C)cc(C(=O)COc3ccc(C#N)cc3)c2C)no1,test_scaffolds
O=C(Cn1nnc2ccccc21)NC1CCCc2ccccc21,test_scaffolds
CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2sccc2C)c1,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)COC(=O)c2sccc2C)c1,test_scaffolds
Cc1ccsc1C(=O)OC(C)C(=O)Nc1ccc(F)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)COC(=O)c2sccc2C)cc1,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)COC(=O)c2ccc(C)s2)c1,test_scaffolds
O=C(COC(=O)c1ccc(C(F)(F)F)cc1)NCc1ccco1,test_scaffolds
CC(=O)Nc1ccccc1OCC(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
CC(=O)Nc1ccccc1OCCOc1ccc(F)cc1,test_scaffolds
COc1ccc(OCCOc2ccccc2NC(C)=O)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CC2)cc1,test_scaffolds
O=C(COC(=O)C1CC1)NCc1ccc(Cl)cc1,test_scaffolds
O=C(COC(=O)C1CC1)Nc1ccccc1Cl,test_scaffolds
O=C(COC(=O)C1CC1)NCc1ccccc1Cl,test_scaffolds
O=C(COC(=O)C1CC1)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)COC(=O)C2CC2)cc1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(Cl)c(Cl)c2)no1,test_scaffolds
Cn1cnnc1SCC(=O)NCCc1ccc(F)cc1,test_scaffolds
CC(Sc1nncn1C)C(=O)NCCC1=CCCCC1,test_scaffolds
COc1cccc(OCCSc2nc(C)cc(=O)[nH]2)c1,test_scaffolds
CCOC(=O)NCCC1(C(N)=O)CCC(=O)c2ccccc21,test_scaffolds
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCn3cccc3C2C)cc1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N2CCn3cccc3C2C)cc1,test_scaffolds
CC1c2cccn2CCN1S(=O)(=O)c1ccccc1Cl,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N2c3ccccc3CC2C)cc1,test_scaffolds
CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C#N)c1,test_scaffolds
N#Cc1cccc(S(=O)(=O)N2CCc3ccccc32)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCn3cccc3C2C)cc1,test_scaffolds
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccccc1Cl,test_scaffolds
Cc1cccc(NC(=O)CSc2nc3ncccc3[nH]2)c1C,test_scaffolds
Cc1cc(=O)[nH]c(SCCOc2ccccc2F)n1,test_scaffolds
Cc1cccc(OCCSc2nc(C)cc(=O)[nH]2)c1,test_scaffolds
Cc1ccc2nc(SCC(=O)NCc3ccccc3)[nH]c2c1,test_scaffolds
Cc1ccc(OCCSc2ncnc3nc[nH]c23)cc1,test_scaffolds
CC(Sc1nncn1C)C(=O)NC1CCCc2ccccc21,test_scaffolds
COc1ccc(NC(=O)CSc2nc3ncccc3[nH]2)c(OC)c1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N=C(N3CCCCC3)N2)cc1Cl,test_scaffolds
C=Cn1ccnc1C(O)(c1ccccc1)c1nccn1C=C,test_scaffolds
Cc1ccccc1NC(=O)C1C(=O)N(C)c2ccccc21,test_scaffolds
Cc1cccc(OCCSc2nc3c(N)nc(N)nc3[nH]2)c1,test_scaffolds
Cc1csc2nc(COC(=O)c3ccccc3)cc(=O)n12,test_scaffolds
O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1,test_scaffolds
CN(C)c1ccc(-c2[nH]nc3c2C(=O)CCC3)cc1,test_scaffolds
CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,test_scaffolds
CN1C(=O)CSc2ccc(NC(=O)Nc3ccc(Cl)cn3)cc21,test_scaffolds
Cc1c(C(=O)NCc2cccc(F)c2)cc(-c2ccccc2)n1C,test_scaffolds
CN(CC(=O)NCc1ccccc1F)C(=O)c1ccco1,test_scaffolds
CC(C)C(=O)N1CCCc2ccc(NC(=O)C3CC3)cc21,test_scaffolds
CC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccccc3C)cc21,test_scaffolds
CS(=O)(=O)N1CCCc2ccc(NC(=O)C3CC3)cc21,test_scaffolds
Cc1cc(-c2ccco2)n(CC(=O)NCCCc2ccccc2)n1,test_scaffolds
CC(C)(C)n1ncc2c(=O)n(Cc3cccc(F)c3)cnc21,test_scaffolds
CC(C)(C)n1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc21,test_scaffolds
Cc1ccc(Cn2cnc3c(cnn3C(C)(C)C)c2=O)cc1,test_scaffolds
CC(C)(C)n1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21,test_scaffolds
COCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
CC1CCCCN1C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
CC1CCCN(C(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)C1,test_scaffolds
CN(CCC#N)C(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
CC(C)CCNC(=O)Cn1cccc1C(=O)c1ccccc1,test_scaffolds
CC(=O)N(Cc1cccnc1)c1nc2cc3c(cc2s1)OCCO3,test_scaffolds
Cc1ccccc1C(=O)c1cccn1CC(=O)NC(C)C,test_scaffolds
c1cncc(CSc2ccc(-c3ccc(-n4cccn4)cc3)nn2)c1,test_scaffolds
COC(=O)c1c(NC(=O)CCOc2ccccc2)sc(C)c1C,test_scaffolds
CC(=O)c1ccc(NC(=O)Cn2cc3c(n2)CCCC3)cc1,test_scaffolds
O=C(Cn1cc2c(n1)CCCC2)Nc1cccc(C(F)(F)F)c1,test_scaffolds
O=C(Cn1cc2c(n1)CCCC2)Nc1ccccc1Br,test_scaffolds
O=C(Cn1cc2c(n1)CCCC2)Nc1ccccc1Cl,test_scaffolds
O=C(Cn1cc2c(n1)CCCC2)Nc1ccc(Cl)cc1,test_scaffolds
COc1cc(OC)c(NC(=O)Cn2cc3c(n2)CCCC3)cc1Cl,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)Cn1cc2c(n1)CCCC2,test_scaffolds
O=C(Cn1cc2c(n1)CCCC2)Nc1ccc(F)cc1F,test_scaffolds
Cc1cccc(NC(=O)Cn2cc3c(n2)CCCC3)c1C,test_scaffolds
Cc1cccc(C)c1NC(=O)Cn1cc2c(n1)CCCC2,test_scaffolds
CCOC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCCC3)c1,test_scaffolds
CCc1ccccc1NC(=O)Cn1cc2c(n1)CCCC2,test_scaffolds
CCc1ccc(NC(=O)Cn2cc3c(n2)CCCC3)cc1,test_scaffolds
O=C(Cn1cc2c(n1)CCCC2)Nc1ccc(F)cc1,test_scaffolds
Cc1ccccc1NC(=O)Cn1cc2c(n1)CCCC2,test_scaffolds
Cc1c(Cl)cccc1NC(=O)Cn1cc2c(n1)CCCC2,test_scaffolds
Cc1ccc(NC(=O)Cn2cc3c(n2)CCCC3)cc1Cl,test_scaffolds
Cc1ccc(C)c(NC(=O)Cn2cc3c(n2)CCCC3)c1,test_scaffolds
O=C(Cn1cc2c(n1)CCCC2)Nc1c(F)c(F)c(F)c(F)c1F,test_scaffolds
Cc1ccc(NC(=O)Cn2cc3c(n2)CCCC3)c(C)c1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)Cn2cc3c(n2)CCCC3)cc1,test_scaffolds
Cc1ccc(NC(=O)Cn2cc3c(n2)CCCC3)c(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)Cn2cc3c(n2)CCCC3)cc1C,test_scaffolds
Cc1cc(C)c(NC(=O)Cn2cc3c(n2)CCCC3)c(C)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)Cn2cc3c(n2)CCCC3)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCCC3)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)Cn1cc2c(n1)CCCC2,test_scaffolds
CCc1cccc(NC(=O)Cn2cc3c(n2)CCCC3)c1,test_scaffolds
CC1CCC(NC(=O)Cn2cc3c(n2)CCCC3)CC1,test_scaffolds
CC1CCCCC1NC(=O)Cn1cc2c(n1)CCCC2,test_scaffolds
O=C(Cn1cc2c(n1)CCCC2)Nc1cc(F)ccc1F,test_scaffolds
CC1CCCC(NC(=O)Cn2cc3c(n2)CCCC3)C1C,test_scaffolds
COc1ccc(Cl)cc1NC(=O)Cn1cc2c(n1)CCCC2,test_scaffolds
CCOCCCNC(=O)Cn1cc2c(n1)CCCC2,test_scaffolds
Cc1cc(F)ccc1NC(=O)Cn1cc2c(n1)CCCC2,test_scaffolds
O=C(Cn1cc2c(n1)CCCC2)Nc1c(F)c(F)cc(F)c1F,test_scaffolds
CC1CCc2nn(CC(=O)N3CCCCCC3)cc2C1,test_scaffolds
CC1CCc2nn(CC(=O)Nc3cccc(C(F)(F)F)c3)cc2C1,test_scaffolds
CC1CCc2nn(CC(=O)Nc3ccccc3Br)cc2C1,test_scaffolds
CC1CCc2nn(CC(=O)Nc3ccccc3Cl)cc2C1,test_scaffolds
CC1CCc2nn(CC(=O)Nc3ccc(F)cc3F)cc2C1,test_scaffolds
Cc1cccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)c1C,test_scaffolds
Cc1cccc(C)c1NC(=O)Cn1cc2c(n1)CCC(C)C2,test_scaffolds
CCOC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)c1,test_scaffolds
CCc1ccccc1NC(=O)Cn1cc2c(n1)CCC(C)C2,test_scaffolds
CC1CCc2nn(CC(=O)Nc3ccc(F)cc3)cc2C1,test_scaffolds
COC(=O)c1ccccc1NC(=O)Cn1cc2c(n1)CCC(C)C2,test_scaffolds
Cc1ccccc1NC(=O)Cn1cc2c(n1)CCC(C)C2,test_scaffolds
Cc1ccc(C)c(NC(=O)Cn2cc3c(n2)CCC(C)C3)c1,test_scaffolds
Cc1ccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)c(C)c1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)cc1,test_scaffolds
Cc1ccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)cc1C,test_scaffolds
Cc1cc(C)c(NC(=O)Cn2cc3c(n2)CCC(C)C3)c(C)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)Cn2cc3c(n2)CCC(C)C3)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)c1,test_scaffolds
COCCNC(=O)Cn1cc2c(n1)CCC(C)C2,test_scaffolds
CCc1cccc(C)c1NC(=O)Cn1cc2c(n1)CCC(C)C2,test_scaffolds
CCc1cccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)c1,test_scaffolds
CC1CCc2nn(CC(=O)NC3CCCCC3C)cc2C1,test_scaffolds
CC1CCc2nn(CC(=O)Nc3cc(F)ccc3F)cc2C1,test_scaffolds
CC1CCc2nn(CC(=O)NC3CCCC(C)C3C)cc2C1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)Cn1cc2c(n1)CCC(C)C2,test_scaffolds
COCCCNC(=O)Cn1cc2c(n1)CCC(C)C2,test_scaffolds
Cc1cc(F)ccc1NC(=O)Cn1cc2c(n1)CCC(C)C2,test_scaffolds
COc1ccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)cc1Cl,test_scaffolds
Cc1ccc(NC(=O)Cn2cc3c(n2)CCC(C)C3)cc1,test_scaffolds
CC1CCc2nn(CC(=O)Nc3c(F)c(F)cc(F)c3F)cc2C1,test_scaffolds
COCCNC(=O)Cn1cc2c(n1)CCCCC2,test_scaffolds
O=C(Cn1cc2c(n1)CCCCC2)NCCc1c[nH]c2ccccc12,test_scaffolds
CCOCCCNC(=O)Cn1cc2c(n1)CCCCC2,test_scaffolds
COCCCNC(=O)Cn1cc2c(n1)CCCCC2,test_scaffolds
Cc1nn(C(C)C(=O)N2CCCC2)c(=O)c2cc3occc3n12,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)OCc1ccccc1,test_scaffolds
CCC(C(=O)N1CCCC1)n1nc(C)n2c(cc3occc32)c1=O,test_scaffolds
COc1ccc(NC(=O)CCn2cccc2)cc1OC,test_scaffolds
COc1cc(OC)c(NC(=O)CCn2cccc2)cc1Cl,test_scaffolds
COc1ccc(NC(=O)CCn2cccc2)c(OC)c1,test_scaffolds
COc1cc(NC(=O)CCn2cccc2)cc(OC)c1,test_scaffolds
Cc1ccc(NC(=O)CCn2cccc2)c(Br)c1,test_scaffolds
Cc1ccc(NC(=O)CCn2cccc2)c(Cl)c1,test_scaffolds
O=C(CCn1cccc1)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
COc1ccc(NC(=O)CCn2cccc2)cc1Cl,test_scaffolds
CCOc1ccccc1NC(=O)CCn1cccc1,test_scaffolds
CC(C)(C)CC(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
O=C(Nc1cc2c3c(c1)CCN3C(=O)CC2)C1CC1,test_scaffolds
CC(C)CC(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
CC(C)(C)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
CC(C)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
CCS(=O)(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
CCCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
C=CCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
CC(C)CCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
CCCCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
CCCCCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
CCC(C)NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
CCCN(CCC)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
O=C1CCc2cc(S(=O)(=O)NCc3cccs3)cc3c2N1CC3,test_scaffolds
CN(CCC#N)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
CC(C)NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
CC(C)(C)NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
CC1C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)cc1c32,test_scaffolds
O=C(CCc1ccccc1)Nc1cc2c3c(c1)CCC(=O)N3CCC2,test_scaffolds
COC(=O)c1ccc(CSc2nc(=O)[nH]c3c2CCC3)o1,test_scaffolds
Cc1n[nH]c(SCC(=O)N(c2ccccc2)C(C)C)nc1=O,test_scaffolds
CCc1cc(=O)[nH]c(SCC(=O)N2CCCCCC2)n1,test_scaffolds
CCc1cc(=O)[nH]c(SCC(=O)N2CCOCC2)n1,test_scaffolds
CCc1cc(=O)[nH]c(SCC(=O)N2CC(C)OC(C)C2)n1,test_scaffolds
O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCCCC1,test_scaffolds
O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCOCC1,test_scaffolds
Cc1nc(SCC(=O)N2CCCCCC2)[nH]c(=O)c1C,test_scaffolds
Cc1nc(SCC(=O)N2CCOCC2)[nH]c(=O)c1C,test_scaffolds
CCc1c(C)nc(SCC(=O)N2CC(C)OC(C)C2)[nH]c1=O,test_scaffolds
N#Cc1nc(C=Cc2ccccc2)oc1N1CCCC1,test_scaffolds
CC(C)(C)C(=O)C=c1[nH]c(=O)c(=Cc2cccs2)s1,test_scaffolds
CC(C)(C)C(=O)C=c1[nH]c(=O)c(=Cc2ccc3c(c2)OCCO3)s1,test_scaffolds
Cc1ccc(C=c2sc(=CC(=O)C(C)(C)C)[nH]c2=O)s1,test_scaffolds
Cc1cc(=O)[nH]c(SC(C)c2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
CNc1nc(-c2ccc(NC(=O)CC(C)C)cc2)cs1,test_scaffolds
CCC(=O)Nc1ccc(-c2csc(NC)n2)cc1,test_scaffolds
CNc1nc(-c2ccc(OC(F)F)cc2)cs1,test_scaffolds
Cc1ccc(Cn2nnc3ccccc3c2=O)cc1,test_scaffolds
O=c1c(=Cc2ccncc2)sc2nc(C=Cc3ccccc3)nn12,test_scaffolds
Cc1nnc(CO)n1-c1ccc(Cl)cc1C(=O)c1ccccc1,test_scaffolds
Cc1ccc2cc(CN(C)C(=O)c3cccs3)c(=O)[nH]c2c1,test_scaffolds
Cc1nc(NCc2ccccc2)c2oc3ccccc3c2n1,test_scaffolds
COc1ccc2[nH]c(=O)c(COC(=O)c3ccco3)cc2c1,test_scaffolds
Cc1ccn2cc(C(=O)OCc3cc(=O)n4cc(C)ccc4n3)nc2c1,test_scaffolds
Cc1ccc(SCCNC(=O)CSc2nccn2C)cc1,test_scaffolds
Cn1ccnc1SCC(=O)Nc1cc(C(C)(C)C)no1,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)CSc1ncn[nH]1)CC2,test_scaffolds
N#CC1(NC(=O)COc2ccc3ccc(=O)oc3c2)CCCC1,test_scaffolds
N#CC1(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)CCCC1,test_scaffolds
O=C(Nc1nnc(-c2ccc(Br)cc2)o1)C1CC1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
O=C(OCc1cc2c(cc1Br)OCO2)c1cnccn1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2C(N)=O)c1C,test_scaffolds
Cc1ccc(-n2nnnc2SC2CCCCC2=O)cc1C,test_scaffolds
COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1nc2ccccc2[nH]1,test_scaffolds
CC(NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccccc1,test_scaffolds
Cc1cnc(C(=O)OCc2nc3ccsc3c(=O)[nH]2)cn1,test_scaffolds
O=C(COc1ccccc1O)NCc1cccs1,test_scaffolds
O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1cccs1,test_scaffolds
O=C(NCC(F)(F)F)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
Cc1nc(SCC(=O)N2CCCC2)c(C#N)c(C)c1C,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)COc1ccc(Cl)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)COc1ccccc1O,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)COc1ccc(C#N)cc1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2cncc(Br)c2)o1,test_scaffolds
CN(Cc1ccccc1Cl)C(=O)CNC(=O)c1ccco1,test_scaffolds
CN(Cc1ccccc1Cl)C(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
O=C(COc1ccccc1)NCC(=O)Nc1ccc(F)c(F)c1F,test_scaffolds
Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)N3CCC3)cc12,test_scaffolds
O=C(NC(Cc1ccccc1)C(=O)N1CCC1)c1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)CSc1nc2ncccc2[nH]1,test_scaffolds
O=C(COc1ccccc1)NC1CCSc2ccccc21,test_scaffolds
O=C(Cc1ccccc1)NC1CCSc2ccccc21,test_scaffolds
CCOc1ncccc1C(=O)NC1CCSc2ccccc21,test_scaffolds
COc1ccc(OCC(=O)NC2CCSc3ccccc32)cc1,test_scaffolds
COc1ccccc1OCC(=O)NC1CCSc2ccccc21,test_scaffolds
N#Cc1ccc(OCC(=O)NC2CCSc3ccccc32)cc1,test_scaffolds
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CC1,test_scaffolds
COCC(=O)N(Cc1cc2ccccc2[nH]c1=O)C1CCCCC1,test_scaffolds
CCc1cc(=O)[nH]c(NCCc2ccc(OC)cc2)n1,test_scaffolds
CC(Sc1nc2c(n1-c1ccccc1)CCCC2)C(=O)NC1CC1,test_scaffolds
O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)NC1CC1,test_scaffolds
CCCCn1nnnc1CSc1nc2ccccc2[nH]1,test_scaffolds
CCCCn1nnnc1CSc1nc2cc(C)ccc2[nH]1,test_scaffolds
O=C(Cn1c(NCCO)nc2ccccc21)NCc1cccs1,test_scaffolds
CC(C)CNC(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
CCCNC(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
COCC(=O)OCc1cc(=O)n2cc(C)ccc2n1,test_scaffolds
O=C(Cn1c(CO)nc2ccccc21)Nc1ccc2c(c1)OCCO2,test_scaffolds
CSc1nc2ccccc2n1CC(=O)NCc1ccco1,test_scaffolds
c1ccc(CNc2ncnc3c2oc2ccccc23)cc1,test_scaffolds
CSc1nc2ccccc2n1CC(=O)NCc1cccs1,test_scaffolds
COc1ccc(C(=O)CSc2ncn[nH]2)cc1F,test_scaffolds
COc1cc2nc(NC(=O)C3CC3)sc2cc1OC,test_scaffolds
Cc1ccc(S(=O)(=O)CC(=O)Nc2cccc3ccccc23)cc1,test_scaffolds
O=C(OC1CCCCC1)C(O)C(O)C(=O)OC1CCCCC1,test_scaffolds
Cc1ccc(OCCOc2ccccc2C(N)=O)cc1,test_scaffolds
COc1ccc(OCCOc2ccccc2C(N)=O)cc1,test_scaffolds
O=C(CS(=O)(=O)c1ccccc1)Nc1cccc2ccccc12,test_scaffolds
O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1cccc2ccccc12,test_scaffolds
O=C(Cn1cnc2ccccc21)NCc1ccco1,test_scaffolds
O=C(Cn1cnc2ccccc21)NCc1cccs1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
O=C(NCc1nc2ccccc2[nH]1)c1cc2c(s1)CCCC2,test_scaffolds
O=C(Cc1c(Cl)cccc1Cl)NCc1nc2ccccc2[nH]1,test_scaffolds
O=C(NC1CC(=O)N(c2ccccc2)C1)c1ccccc1,test_scaffolds
Cc1cccc(C(=O)NC2CC(=O)N(c3ccccc3)C2)c1,test_scaffolds
COc1ccccc1C(=O)NC1CC(=O)N(c2ccccc2)C1,test_scaffolds
CCOc1ccccc1C(=O)NC1CC(=O)N(c2ccccc2)C1,test_scaffolds
CCOc1ccc(C(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,test_scaffolds
COc1ccc(C(=O)NC2CC(=O)N(c3ccccc3)C2)cc1OC,test_scaffolds
COc1cccc(C(=O)NC2CC(=O)N(c3ccccc3)C2)c1OC,test_scaffolds
COc1cc(OC)cc(C(=O)NC2CC(=O)N(c3ccccc3)C2)c1,test_scaffolds
O=C(NC1CC(=O)N(c2ccccc2)C1)c1c(F)cccc1Cl,test_scaffolds
O=C(NC1CC(=O)N(c2ccccc2)C1)c1ccccc1C(F)(F)F,test_scaffolds
O=C(NC1CC(=O)N(c2ccccc2)C1)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(NC1CC(=O)N(c2ccccc2)C1)c1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1ccc(N2CC(NC(=O)c3ccccc3C)CC2=O)cc1,test_scaffolds
CCOc1ccccc1C(=O)NC1CC(=O)N(c2ccc(C)cc2)C1,test_scaffolds
Cc1ccc(N2CC(NC(=O)c3ccccc3Cl)CC2=O)cc1,test_scaffolds
Cc1ccc(N2CC(NC(=O)c3ccc(Cl)cc3)CC2=O)cc1,test_scaffolds
Cc1ccc(N2CC(NC(=O)c3c(F)cccc3Cl)CC2=O)cc1,test_scaffolds
COc1ccccc1C(=O)NC1CC(=O)N(c2ccc(C)c(C)c2)C1,test_scaffolds
COc1cccc(C(=O)NC2CC(=O)N(c3ccc(C)c(C)c3)C2)c1,test_scaffolds
Cc1ccc(N2CC(NC(=O)c3c(F)cccc3F)CC2=O)cc1C,test_scaffolds
COc1cccc(N2CC(NC(=O)c3ccccc3C)CC2=O)c1,test_scaffolds
COc1cccc(N2CC(NC(=O)c3cccc(C)c3)CC2=O)c1,test_scaffolds
COc1cccc(N2CC(NC(=O)c3ccc(C)cc3)CC2=O)c1,test_scaffolds
COc1cccc(N2CC(NC(=O)c3ccccc3OC)CC2=O)c1,test_scaffolds
COc1cccc(C(=O)NC2CC(=O)N(c3cccc(OC)c3)C2)c1,test_scaffolds
COc1ccc(C(=O)NC2CC(=O)N(c3cccc(OC)c3)C2)cc1,test_scaffolds
COc1ccc(N2CC(NC(=O)c3ccc(C)cc3)CC2=O)cc1,test_scaffolds
COc1ccc(N2CC(NC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,test_scaffolds
COc1ccc(N2CC(NC(=O)c3cccc(OC)c3)CC2=O)cc1,test_scaffolds
COc1ccc(C(=O)NC2CC(=O)N(c3ccc(OC)cc3)C2)cc1,test_scaffolds
COc1ccc(N2CC(NC(=O)c3ccc(Cl)cc3)CC2=O)cc1,test_scaffolds
CCOc1ccc(N2CC(NC(=O)c3ccccc3C)CC2=O)cc1,test_scaffolds
CCOc1ccc(N2CC(NC(=O)c3cccc(C)c3)CC2=O)cc1,test_scaffolds
Cc1noc(C)c1C(=O)OC(C)C(=O)N(C)Cc1ccccc1,test_scaffolds
Cc1noc(C)c1C(=O)OC(C)C(=O)NC1CCCC1,test_scaffolds
O=C(Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccco1,test_scaffolds
Cc1noc(C)c1C(=O)OCc1ncc(-c2ccccc2)o1,test_scaffolds
Cc1noc(C)c1C(=O)OCC(=O)N1CCCc2ccccc21,test_scaffolds
CC1CCCCN1C(=O)CSc1nc(N)cc(N)n1,test_scaffolds
Cc1ccc2cccc(OCC(=O)NC(C)C)c2n1,test_scaffolds
Cc1ccc2cccc(OCC(=O)NC(C)(C)C)c2n1,test_scaffolds
Cc1ccc2cccc(OCC(=O)NCC(C)C)c2n1,test_scaffolds
Cc1ccc2cccc(OCC(=O)NC(C)C(C)C)c2n1,test_scaffolds
Cc1ccc2cccc(OCC(=O)NCC(F)(F)F)c2n1,test_scaffolds
O=C(Nc1ccccc1N1CCCCC1)C1COc2ccccc2O1,test_scaffolds
COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2N)c1,test_scaffolds
COc1ccc(CC(=O)N2CCN(c3cccc(OC)c3)CC2)cc1,test_scaffolds
O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)C1CCC1,test_scaffolds
CCc1nnc(NC(=O)Cc2c(C)nc3ccccc3c2C)s1,test_scaffolds
CCN(c1ccc(NC(=O)c2c(C)noc2C)cc1)C(C)C,test_scaffolds
NC(=O)C1CCN(c2csc3ccccc3c2=O)CC1,test_scaffolds
Cc1ccc2scc(N3CCC(C(N)=O)CC3)c(=O)c2c1,test_scaffolds
NC(=O)C1CCN(c2csc3ccc(Cl)cc3c2=O)CC1,test_scaffolds
COc1ccc2scc(N3CCC(C(N)=O)CC3)c(=O)c2c1,test_scaffolds
CCOC(=O)C1CCN(c2csc3ccc(F)cc3c2=O)CC1,test_scaffolds
CC1CCN(c2csc3ccc(F)cc3c2=O)CC1,test_scaffolds
CC1CCCN(c2csc3ccc(F)cc3c2=O)C1,test_scaffolds
CC1CC(C)CN(c2csc3ccc(F)cc3c2=O)C1,test_scaffolds
O=c1c(N2CCCCC2)csc2ccc(F)cc12,test_scaffolds
CC1CCCCN1c1csc2ccc(F)cc2c1=O,test_scaffolds
O=c1c(N2CCCCCC2)csc2ccc(F)cc12,test_scaffolds
Cc1cc(NC(=O)COC(=O)C2CC(=O)N(Cc3ccco3)C2)no1,test_scaffolds
COc1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)nn1,test_scaffolds
O=S(CCOc1ccccc1)c1ccc(Cl)cc1,test_scaffolds
Cc1nc(NC(=O)COC(=O)c2cccn2C)c(Cl)cc1Cl,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
CC(NC(=O)COC(=O)c1cccn1C)c1ccccc1,test_scaffolds
COc1ccc(CNC(=O)COC(=O)c2cccn2C)cc1,test_scaffolds
Cc1c(C)n(Cc2ccccc2)c2ncnc(NCCCO)c12,test_scaffolds
O=C(CCn1nnc2ccccc2c1=O)Nc1ccccn1,test_scaffolds
CCC(=O)Nc1c(-c2ccc(C)cc2)c(=O)c2ccccc2n1C,test_scaffolds
CCc1nn2c(NCCOC)cc(C)nc2c1-c1ccccc1,test_scaffolds
Cc1nc2c(-c3ccccc3)cnn2c(NCCOCCO)c1C,test_scaffolds
Cc1cc(C)cc(-n2ncc3c2ncn2c(-c4cccnc4)nnc32)c1,test_scaffolds
Cc1ccc(-n2ncc3c2ncn2c(-c4cccnc4)nnc32)cc1,test_scaffolds
CCC(C(=O)N=c1[nH]c2ccccc2[nH]1)n1nnc2ccccc2c1=O,test_scaffolds
O=C(Cn1nnc2ccccc2c1=O)N=c1[nH]c2ccccc2[nH]1,test_scaffolds
CC(C(=O)N=c1[nH]c2ccccc2[nH]1)n1nnc2ccccc2c1=O,test_scaffolds
CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(OC)cc1,test_scaffolds
O=C(COc1ccc(-c2nnco2)cc1)c1ccc[nH]1,test_scaffolds
CC(Oc1ccc(-c2nnco2)cc1)C(=O)N1CCc2ccccc21,test_scaffolds
O=C(COc1ccc(-c2nnco2)cc1)N1CCOCC1,test_scaffolds
CC1CN(C(=O)COc2ccc(-c3nnco3)cc2)CC(C)O1,test_scaffolds
N#CC1(NC(=O)CSc2nc(-c3ccccc3)n[nH]2)CCCCC1,test_scaffolds
Cc1ccccc1-c1nnc(SCC(=O)N2CCCC2)n1C,test_scaffolds
O=C(CSc1nc(-c2ccccc2)n[nH]1)NCc1ccco1,test_scaffolds
Cc1ccc(-c2nnc(SCC(=O)NCc3cccs3)o2)cc1,test_scaffolds
Cc1ccc(-c2n[nH]c(SCC(=O)NCc3ccco3)n2)cc1,test_scaffolds
CSc1nnc(SCC(=O)c2ccc[nH]2)s1,test_scaffolds
Cc1cc(C)n2c(SCC(=O)N3CC(C)CC(C)C3)nnc2n1,test_scaffolds
CCn1c(SC(C)C(=O)N2CCCC2)nc2ccccc2c1=O,test_scaffolds
COCCNC(=O)CSc1nnc(-c2cccnc2)o1,test_scaffolds
CC(C)CNC(=O)CSc1nnc(-c2cccnc2)o1,test_scaffolds
CCCNC(=O)CSc1nnc(-c2cccnc2)o1,test_scaffolds
Cc1ccccc1S(=O)(=O)Oc1nc2ccccc2[nH]1,test_scaffolds
COc1ccccc1CN(C)C(=O)CSc1nnnn1C,test_scaffolds
CC(Oc1ccccc1C#N)C(=O)N1C(C)CCCC1C,test_scaffolds
Cc1csc2nc(COc3ccccc3C#N)cc(=O)n12,test_scaffolds
COc1ccccc1CN(C)C(=O)COC(=O)c1c(C)noc1C,test_scaffolds
Cc1noc(C)c1C(=O)OCC(=O)NCC1COc2ccccc2O1,test_scaffolds
COc1ccc(OC)c(C(=O)OCC(=O)Nc2cc(C)on2)c1,test_scaffolds
Cc1ccc(S(=O)CCOc2ccccc2)cc1,test_scaffolds
N#Cc1ccc(CSc2nnnn2-c2cccc(F)c2)cc1,test_scaffolds
O=C(NC1CC(=O)N(c2cccc(F)c2)C1)c1ccccc1Cl,test_scaffolds
O=C(NC1CC(=O)N(c2ccc(F)cc2)C1)c1ccccc1Cl,test_scaffolds
O=C(NC1CC(=O)N(c2ccc(F)cc2)C1)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(C(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)cc1,test_scaffolds
CCOC(=O)C1=C(Cn2nnc(-c3ccccc3)n2)NC(=O)NC1C,test_scaffolds
CC(NC(=O)COc1ccc2ccc(=O)oc2c1)c1cccs1,test_scaffolds
CC(Oc1ccc2ccc(=O)oc2c1)C(=O)N(C)Cc1ccccc1,test_scaffolds
CN(Cc1cccc(F)c1)C(=O)COc1ccc2ccc(=O)oc2c1,test_scaffolds
Cc1ccccc1CN(C)C(=O)COc1ccc2ccc(=O)oc2c1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)COc1ccc2ccc(=O)oc2c1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccc2ccc(=O)oc2c1,test_scaffolds
Nc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(N)c3)c2)c1,test_scaffolds
Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1ccccn1,test_scaffolds
CC(=O)NC1CNC(=O)C1(c1ccccc1)c1ccccc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)CSc2nc(N)cc(N)n2)c1C,test_scaffolds
Cc1noc(C)c1CSc1nc(N)cc(N)n1,test_scaffolds
Nc1cc(N)nc(SCCCc2ccccc2)n1,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
COc1ccc(Cc2nnc(SCC(C)C)n2N)cc1,test_scaffolds
Cc1cc(=O)n(-c2nc(-c3ccc(Br)cc3)cs2)[nH]1,test_scaffolds
O=C(CSc1nnc2sc3ccccc3n12)Nc1nccs1,test_scaffolds
Cn1c2nc3ccccc3nc2c2c(=O)n(CC3CCCO3)cnc21,test_scaffolds
COC(=O)c1cnc2cc(C(F)(F)F)ccc2c1OC,test_scaffolds
CSc1[nH]nc(NC(=O)c2cccs2)c1C#N,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2cc(Cl)ccc2O)nc1=O,test_scaffolds
Cc1n[nH]c(SC(C)C(=O)Nc2ccccc2Cl)nc1=O,test_scaffolds
Cc1n[nH]c(SC(C)C(=O)Nc2ccc(F)cc2)nc1=O,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ccccc2O)nc1=O,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ccc(O)cc2)nc1=O,test_scaffolds
Cc1nc2ccccc2n1CC(=O)NCc1ccco1,test_scaffolds
CC(C)c1nc2ccccc2n1CC(=O)NCc1ccco1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2snnc2C)c1,test_scaffolds
CCCCOC(=O)c1ccc(NC(=O)c2snnc2C)cc1,test_scaffolds
CSc1cccc(NC(=O)c2snnc2C)c1,test_scaffolds
CCC(C)c1ccccc1NC(=O)c1snnc1C,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3s2)cc1,test_scaffolds
O=C(NCc1ccccc1)C1CCN(C(=O)c2cccs2)CC1,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1ccccc1Cl,test_scaffolds
COC(=O)c1ccc(OC(=O)CCn2c(=O)oc3ccccc32)cc1,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(F)cc1F,test_scaffolds
CCc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2N)c1,test_scaffolds
C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1NCCOC,test_scaffolds
COc1ccccc1CNC(=O)c1nn(-c2ccccc2)cc1OC,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2ccccc2OC)c1,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)NCc1ccc(F)cc1,test_scaffolds
Cc1cccc(-n2ncc3c2ncn2c(-c4cccnc4)nnc32)c1,test_scaffolds
COC(=O)c1csc(-n2nc(-c3ccccc3)cc2C(=O)OC)n1,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)NCc1ccc(C)cc1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2ccc(C)cc2)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)Nc2ccc3c(c2)CCC3)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2ccccc2F)c1,test_scaffolds
Cc1ccccc1-n1ncc2c1ncn1c(-c3cccnc3)nnc21,test_scaffolds
Cc1c(C(=O)N2CCN(c3ncccn3)CC2)oc2c1C(=O)CCC2,test_scaffolds
Cc1c(CCC(=O)NCC2CCCO2)c(=O)oc2cc(O)ccc12,test_scaffolds
CCn1c(NC(C)=O)c(-c2ccccc2Cl)c(=O)c2ccccc21,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1ccc(-c2cnn3c(NCCOCCO)cc(C)nc23)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2oc3c(c2C)C(=O)CCC3)cc1,test_scaffolds
Cc1cc(OCC(=O)NCc2ccccn2)c2c(C)cc(=O)oc2c1,test_scaffolds
O=C(COC(=O)c1cccnc1)Nc1nccs1,test_scaffolds
CCn1c(C)csc1=NS(=O)(=O)c1ccc(NC(C)=O)cc1,test_scaffolds
CN1C(=O)C(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,test_scaffolds
CC(C)c1ccccc1NC(=O)CSc1nc2ncccc2[nH]1,test_scaffolds
CCc1cccc(C)c1NC(=O)CSc1nc2ncccc2[nH]1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CSc1nc2ncccc2[nH]1,test_scaffolds
Cc1cc(C)c(NC(=O)CSc2nc3ncccc3[nH]2)c(C)c1,test_scaffolds
COc1cccc(NC(=O)CSc2nc3ncc(Cl)cc3[nH]2)c1,test_scaffolds
CCn1nnc2c(N(Cc3ccccc3)Cc3ccccc3)ncnc21,test_scaffolds
CCn1nnc2c(NCCC3=CCCCC3)ncnc21,test_scaffolds
CCOC(=O)c1c(SCc2cccnc2)nc(=O)[nH]c1C,test_scaffolds
CCCCn1c(=O)c2c(nc3n(C4CCCC4)c(C)cn23)n(C)c1=O,test_scaffolds
Cc1cn2c3c(=O)n(CC(C)C)c(=O)n(C)c3nc2n1C1CCCC1,test_scaffolds
Cc1cn2c3c(=O)n(CCCO)c(=O)n(C)c3nc2n1C1CCCC1,test_scaffolds
Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1C1CCCC1,test_scaffolds
CCCC(=O)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2,test_scaffolds
CC(=O)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2,test_scaffolds
CCOCC(=O)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2,test_scaffolds
CC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc21,test_scaffolds
CC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc21,test_scaffolds
Clc1ccc(C=Cc2ccnc(Cn3cncn3)n2)cc1,test_scaffolds
NC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
CC(C)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
CCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
COc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c(OC)c1,test_scaffolds
CNC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
Cc1ccc(CNC(=O)Cn2cnc3ccc(Cl)cc3c2=O)cc1,test_scaffolds
O=C(Cn1cnc2ccc(Cl)cc2c1=O)NCc1ccccc1,test_scaffolds
O=C(Cn1cnc2ccc(Cl)cc2c1=O)NC1CCCC1,test_scaffolds
CC(NC(=O)Cn1cnc2ccc(Cl)cc2c1=O)c1ccccc1,test_scaffolds
N#CC1(NC(=O)Cn2cnc3ccc(Cl)cc3c2=O)CCCC1,test_scaffolds
COc1ccc(Cl)c2sc(NC(=O)c3ccco3)nc12,test_scaffolds
Nn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1,test_scaffolds
Nc1nc(COC(=O)c2ccncc2)nc(Nc2ccccc2)n1,test_scaffolds
CC1CC1C(=O)OCc1nc(N)nc(Nc2ccccc2)n1,test_scaffolds
Cc1csc(SCc2nc(N)nc(Nc3ccccc3)n2)n1,test_scaffolds
Nc1nc(COC(=O)C2CC2)nc(Nc2ccccc2)n1,test_scaffolds
CC12C=Cc3occc3C1CCC13CC(=O)C(CCC12)C3,test_scaffolds
CCC(CC)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,test_scaffolds
Cn1cc(C(=O)OCC(=O)c2ccc[nH]2)c2ccccc21,test_scaffolds
CCCC(NC(=O)CSc1nnnn1C)c1ccccc1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1,test_scaffolds
Cc1ccccc1SCC(=O)Nc1nc2ccccc2[nH]1,test_scaffolds
CC(Sc1ccccc1)C(=O)Nc1nc2ccccc2[nH]1,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CCN(c2ccccc2)CC1,test_scaffolds
O=C(Nc1c[nH]c2ccccc12)N1CCN(c2ccccc2)CC1,test_scaffolds
O=C(NCc1ccccn1)Nc1c[nH]c2ccccc12,test_scaffolds
Cn1cc(NC(=O)N2CCN(c3ccccc3)CC2)c2ccccc21,test_scaffolds
Cn1cc(NC(=O)NCc2ccccn2)c2ccccc21,test_scaffolds
COc1ccccc1CNC(=O)CSc1nc2ccc(C)cc2[nH]1,test_scaffolds
CCn1cc(NC(=O)NCc2ccccn2)c2ccccc21,test_scaffolds
COCCn1cc(NC(=O)NCc2ccccn2)c2ccccc21,test_scaffolds
COC1=C(C(=O)N2CCOCC2)N(C)S(=O)(=O)c2ccccc21,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C,test_scaffolds
CCOC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2CC,test_scaffolds
CCn1c(-c2ccccn2)nc2cc(S(=O)(=O)N(C)C)ccc21,test_scaffolds
CCCNc1cc(C)nc2c(-c3ccc(OC)c(OC)c3)c(C)nn12,test_scaffolds
O=C(COC(=O)CSc1ccc2c(c1)CCC2)NC1CCCC1,test_scaffolds
C=CCN1C(=O)C(O)(CC(=O)c2cccs2)c2cc(Cl)ccc21,test_scaffolds
Cn1ccnc1Sc1ccc(S(=O)(=O)N2CCCC2)cn1,test_scaffolds
Cc1ccc(CC(=O)NCc2ccccc2)c(C)c1,test_scaffolds
NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCCC2,test_scaffolds
COCCNc1cc(C)nc2c(-c3ccc(C)cc3)c(C)nn12,test_scaffolds
CCc1cc(N2CCN(C(C)=O)CC2)n2c(nc3ccccc32)c1C#N,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(Cl)cc1F,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Cn2c(C)csc2=O)cc1,test_scaffolds
CCn1c(-c2ccncc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1c(-c2ccccc2)nc2ccccn12,test_scaffolds
COc1cc(Cn2cnc3c(cnn3CCO)c2=O)cc(OC)c1,test_scaffolds
COc1cc2[nH]c3c(=O)n(-c4ccccc4)ncc3c2cc1OC,test_scaffolds
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCCC1,test_scaffolds
COCCNc1cc(C)nc2c(-c3ccc(C)cc3)cnn12,test_scaffolds
COc1cccc(C(=O)NCCS(=O)(=O)N2CCCC2)c1,test_scaffolds
COc1ccc2[nH]cc(CCn3c(C)nc4ccccc4c3=O)c2c1,test_scaffolds
Cc1nc2ccccc2c(=O)n1CCc1c[nH]c2ccc(F)cc12,test_scaffolds
COc1cc(OC)c(OC)cc1CNC(=O)Cc1ccccc1F,test_scaffolds
Cc1ccc2c(c1)C(O)CC(C)N2C(=O)c1ccccc1,test_scaffolds
O=C(OCc1cc(=O)n2ccsc2n1)c1ccccc1NCCO,test_scaffolds
O=c1[nH]c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1,test_scaffolds
O=c1[nH]c2ccc(S(=O)(=O)Nc3cccc(F)c3)cc2[nH]1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1Cl,test_scaffolds
O=c1[nH]c2ccc(S(=O)(=O)Nc3ccccc3F)cc2[nH]1,test_scaffolds
O=c1[nH]c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2[nH]1,test_scaffolds
O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2[nH]1,test_scaffolds
O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(F)c(F)c3)cc2[nH]1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1F,test_scaffolds
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
Cc1cc(F)ccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
Cc1cc(COC(=O)CCCc2c[nH]c3ccccc23)no1,test_scaffolds
CC(OC(=O)COc1ccccc1)c1nnc(-c2ccccc2)o1,test_scaffolds
Cn1nnnc1SCc1cc(Cl)c2c(c1)OCCO2,test_scaffolds
Cc1ccc(SCCNC(=O)CSc2nnc(C)n2N)cc1,test_scaffolds
CC(C)=C(N1CCOCC1)n1nnc2ccccc21,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccncc2)cc1,test_scaffolds
CC(=O)Oc1ccccc1C(=O)Nc1nncs1,test_scaffolds
CC(C)(C)NC(=O)Cc1nc(-c2ccccc2)cs1,test_scaffolds
COc1ccccc1-c1csc(NC(=O)C(C)C)n1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccccc2Br)s1,test_scaffolds
CC(=O)Oc1ccccc1C(=O)Nc1nnc(CC(C)C)s1,test_scaffolds
CCc1ccc(C(=O)Cc2cccc3nc(NCCO)[nH]c23)cc1,test_scaffolds
CCn1c2cc(C)c(C)cc2n2c(C(=O)OC)c(C)nc12,test_scaffolds
CC1OC(c2ccccc2)n2c1nc1ccccc12,test_scaffolds
Cn1c(-c2cn3c4ccccc4n(C)c3n2)nc2ccccc21,test_scaffolds
O=C(Cc1cccc2nc(NCCO)[nH]c12)c1ccc(O)cc1,test_scaffolds
O=S(=O)(NCCCn1ccnc1)c1ccc(F)cc1,test_scaffolds
O=S(=O)(NCCCn1ccnc1)c1ccc(Cl)cc1,test_scaffolds
CN(C)C(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2,test_scaffolds
CNC(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)NCc1ccccc1,test_scaffolds
COc1ccccc1CNC(=O)C(NC(=O)c1ccco1)C(C)C,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)NCc1ccc(F)cc1,test_scaffolds
Cc1ccc(CNC(=O)C(NC(=O)c2ccco2)C(C)C)cc1,test_scaffolds
CC(NC(=O)c1ccccc1Cl)C(=O)NCC1CCCO1,test_scaffolds
CCc1nn2c(=O)cc(COC(=O)COc3ccccc3)nc2s1,test_scaffolds
CSc1ccc2nc(NC(=O)c3ccco3)sc2c1,test_scaffolds
CSc1ccc2nc(NC(=O)C3CC3)sc2c1,test_scaffolds
CSc1cccc2sc(NC(=O)c3ccco3)nc12,test_scaffolds
CSc1cccc2sc(NC(=O)C3CC3)nc12,test_scaffolds
COc1cccc(-c2c(NC(C)=O)n(C)c3ccccc3c2=O)c1,test_scaffolds
Cc1oc2ncn3nc(-c4ccc(N(C)C)cc4)nc3c2c1C,test_scaffolds
CC1=C(n2nnc3ccccc32)CCC(=O)N1c1ccccc1,test_scaffolds
COc1ccc(-c2nc3c4c(C)c(C)oc4ncn3n2)cc1OC,test_scaffolds
Clc1ccccc1-n1ncc2c1ncn1c(-c3cccnc3)nnc21,test_scaffolds
CSc1ncc(Cl)c(C(=O)NCc2cccnc2)n1,test_scaffolds
CC(C)C(C)(C#N)NC(=O)COC(=O)c1cc2c(s1)CCC2,test_scaffolds
O=C(OCc1nnc(-c2cccs2)o1)c1cc2c(s1)CCC2,test_scaffolds
CC(C#N)(NC(=O)COC(=O)c1cc2c(s1)CCC2)C1CC1,test_scaffolds
CCCCC1(C)C(=O)OC(C)c2nc(C(C)O)nn21,test_scaffolds
O=C(NCc1n[nH]c(=O)c2ccccc12)c1cccc2ccccc12,test_scaffolds
O=C(COc1ccccc1)NCc1n[nH]c(=O)c2ccccc12,test_scaffolds
CC(Oc1ccccc1)C(=O)NCc1n[nH]c(=O)c2ccccc12,test_scaffolds
COc1ccccc1OCC(=O)NCc1n[nH]c(=O)c2ccccc12,test_scaffolds
COc1cccc(OCC(=O)NCc2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
COc1ccc(OCC(=O)NCc2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
Cc1cccc(OCC(=O)NCc2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
Cc1ccc(OCC(=O)NCc2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
O=C(COc1ccccc1F)NCc1n[nH]c(=O)c2ccccc12,test_scaffolds
Cc1cc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c(C)s1,test_scaffolds
Cc1ccc(-n2nc(C)c3c(Cl)c(C(=O)NC(C)C)cnc32)cc1,test_scaffolds
CCCNC(=O)c1cnc2c(c(C)nn2-c2ccc(C)cc2)c1Cl,test_scaffolds
O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)c1cccs1,test_scaffolds
Nc1nc(SCC(=O)N(Cc2ccco2)C2=CCCCC2)n[nH]1,test_scaffolds
CC(Sc1nnc2ccccn12)c1nnc(-c2ccccc2)o1,test_scaffolds
Cc1ccc(C(C)NC(=O)Cn2cnc3ccccc3c2=O)cc1C,test_scaffolds
Cc1cc(C(=O)CSc2nnc(-c3ccncc3)n2C)c(C)s1,test_scaffolds
COc1ccc(C(=O)COC(=O)c2cc(C)oc2C)cc1Cl,test_scaffolds
O=C(Cn1nnc2ccccc2c1=O)NCCc1cccs1,test_scaffolds
Oc1ccc(-n2nnnc2SCCCOc2ccccc2)cc1,test_scaffolds
Cc1sc2ncn(CC(=O)NC3(C#N)CCCC3)c(=O)c2c1C,test_scaffolds
O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NC1CC1,test_scaffolds
NC(=O)c1c(NC(=O)CSc2ccccn2)sc2c1CCC2,test_scaffolds
COCCNc1c(C)c(C)nc2c(-c3ccccc3)cnn12,test_scaffolds
CC(=O)Nc1c(-c2ccc(Cl)cc2)c(=O)c2ccccc2n1C,test_scaffolds
O=C1N(Cc2ccccn2)C(c2ccccc2)=NC1(O)C(F)(F)F,test_scaffolds
CCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1CCOC,test_scaffolds
CCC(=O)Nc1c(-c2cccc(OC)c2)c(=O)c2ccccc2n1C,test_scaffolds
O=c1cc(N2CCN(c3ccccc3)CC2)nc2n1CCCS2,test_scaffolds
CCN(Cc1ccncc1)C(=O)Nc1cccc2ccccc12,test_scaffolds
Brc1cnc2[nH]c(-c3cccnc3)nc2c1,test_scaffolds
CC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)NC1CC1,test_scaffolds
CC(=O)Nc1c(-c2ccc(C)cc2)c(=O)c2ccccc2n1C,test_scaffolds
O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccncc1,test_scaffolds
CN1CC(O)(Cc2ccccc2)C(=O)c2ccccc21,test_scaffolds
CS(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1,test_scaffolds
CCS(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1,test_scaffolds
CCCS(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1,test_scaffolds
COC(=C(c1ccccn1)n1nnc2ccccc21)c1ccccc1,test_scaffolds
O=C1CCCN1c1cccc(NS(=O)(=O)c2ccccc2)c1,test_scaffolds
Cc1cccc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)cc1C,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c(C)c1,test_scaffolds
COc1ccc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
CCc1ccc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
O=C1CCCN1c1cccc(NS(=O)(=O)c2ccccc2F)c1,test_scaffolds
O=C1CCCN1c1cccc(NS(=O)(=O)c2cccc(F)c2)c1,test_scaffolds
O=C1CCCN1c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
Cc1cc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)ccc1F,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccccc2)cc1N1CCCC1=O,test_scaffolds
Cc1cccc(S(=O)(=O)Nc2ccc(C)c(N3CCCC3=O)c2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccc(C)c(N3CCCC3=O)c2)cc1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccccc2F)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NS(=O)(=O)c2cccc(F)c2)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NS(=O)(=O)c2ccccc2)cc1N1CCCC1=O,test_scaffolds
Nc1ccc2c(c1)ncn2-c1ccc(Br)cc1,test_scaffolds
O=c1c2ccccc2n(C#Cc2ccccc2)c2ccccc12,test_scaffolds
c1ccc(-c2cnnn2CCc2ccncc2)cc1,test_scaffolds
O=C(Cc1ccncc1)NCCc1c[nH]c2ccccc12,test_scaffolds
Brc1cn(CCc2ccncc2)c2ccccc12,test_scaffolds
O=C1CCN2CCC(n3nnc4ccccc43)c3cccc(c32)N1,test_scaffolds
O=S(CCc1ccncc1)c1ccc2ccccc2c1,test_scaffolds
O=c1[nH]c(=Cc2ccncc2)c(=O)[nH]c1=Cc1ccncc1,test_scaffolds
O=S(=O)(CCc1ccccc1)Nc1ccccc1,test_scaffolds
CCOC(=O)c1c(C(C)=O)c(C)nc2ccccc12,test_scaffolds
C=CC(OCC)(C(=O)Cc1ccccc1)n1nnc2ccccc21,test_scaffolds
COc1ccc2nc(-c3ccccc3)[nH]c(=O)c2c1,test_scaffolds
CC1CCCCC1NC(=O)CSc1nnc(-c2ccco2)n1N,test_scaffolds
Nn1c(SCC(=O)NCc2cccs2)nnc1-c1ccco1,test_scaffolds
CC(Sc1nnc(-c2ccco2)n1N)C(=O)NC1CCCCC1C,test_scaffolds
Nn1c(SCc2ncc(-c3ccccc3)o2)nnc1-c1ccco1,test_scaffolds
Nn1c(SCC(=O)NCc2ccco2)nnc1-c1ccco1,test_scaffolds
Nn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccco1,test_scaffolds
Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1,test_scaffolds
Cc1cc(=O)oc2cc(OCC(=O)Nc3ccn(C)n3)ccc12,test_scaffolds
CC(=O)Nc1ccc(Nc2cc(C)nc3ncnn23)cc1,test_scaffolds
Cc1cc(C)nc(N2CCN(c3ccccc3F)CC2)n1,test_scaffolds
COc1ccccc1N1CCn2c1cc(C)c(C#N)c2=O,test_scaffolds
O=C1CCNc2cc(Br)cc(Br)c2N1,test_scaffolds
O=C(COc1ccccc1)Nc1cccc(N2CCCS2(=O)=O)c1,test_scaffolds
CCOc1ccc(-c2nc3c([nH]2)c(=O)[nH]c(=O)n3C)cc1OC,test_scaffolds
CCc1c(Sc2cc(C)cc(C)c2)[nH]c(=O)[nH]c1=O,test_scaffolds
CCc1c(Sc2ccccc2C)[nH]c(=O)[nH]c1=O,test_scaffolds
CCOC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3,test_scaffolds
CCn1c(C)csc1=NS(=O)(=O)c1ccccc1,test_scaffolds
COC(=O)C1=C2C=CN(C)C=C2c2nc(-c3ccccc3)nn2C1,test_scaffolds
Cc1c(C)n(Cc2ccco2)c2ncnc(Nc3cccnc3)c12,test_scaffolds
CC(C)C(=O)Nc1c(-c2ccccc2F)c(=O)c2ccccc2n1C,test_scaffolds
COCCNc1cc(C)nc2c(-c3ccccc3OC)cnn12,test_scaffolds
Cc1ccccc1OCCOc1ccccc1C(N)=O,test_scaffolds
NC(=O)c1ccccc1OCCOc1ccc(F)cc1,test_scaffolds
NC(=O)c1ccccc1OCCOc1ccccc1,test_scaffolds
CC(=O)Nc1ccc(OCC(=O)N2CCCCC2C)cc1,test_scaffolds
CC(=O)Nc1ccc(OCCOc2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(OCCOc2ccc(NC(C)=O)cc2)cc1,test_scaffolds
O=C(c1c2c(nc3ccccc13)CCC2)N1CCc2ccccc2C1,test_scaffolds
O=C(NCC1CCCO1)c1c2c(nc3ccccc13)CCC2,test_scaffolds
Fc1cccc(-c2nn3c(-c4cccnc4)nnc3s2)c1,test_scaffolds
CCOC(=O)C1=C(C)Oc2ncn3nc(C)nc3c2C1c1ccco1,test_scaffolds
Cc1ccc(SCCNC(=O)CSc2nncn2C)cc1,test_scaffolds
Cn1cnnc1SCC(=O)NCCSc1ccccc1,test_scaffolds
Cc1oc2ncnc(NCc3ccccc3)c2c1C,test_scaffolds
COc1ccccc1-c1cnn2c(C)cc(C)nc12,test_scaffolds
COc1ccccc1-c1c(NC(C)=O)n(C)c2ccccc2c1=O,test_scaffolds
Cc1ccccc1-n1nnnc1SC(C)C(=O)NC1CC1,test_scaffolds
O=C(CC1NC(=O)c2ccccc21)NCc1ccco1,test_scaffolds
CCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1CCC,test_scaffolds
CC(Sc1n[nH]c(N)n1)c1nc2ccccc2c(=O)[nH]1,test_scaffolds
Cc1cc(C(=O)OCC(=O)NCCC(C)C)c2ccccc2n1,test_scaffolds
CC(OC(=O)CCC1CCCC1)c1nc2ccccc2c(=O)[nH]1,test_scaffolds
CC(C)(O)C1Oc2cc3oc(=O)ccc3cc2C1O,test_scaffolds
COc1cc2nc(-c3ccco3)oc(=O)c2cc1OC,test_scaffolds
Cn1ccnc1SCC(=O)N1c2ccccc2NC(=O)C1(C)C,test_scaffolds
Cc1ccc(NC(=O)NC2CC2)cc1NC(=O)NC1CC1,test_scaffolds
CCc1sc(C(=O)OCC(=O)Nc2ccccc2C(C)=O)cc1C,test_scaffolds
COc1ccc2ccc(OCC(=O)Nc3cc(C)on3)cc2c1,test_scaffolds
O=C(CSc1ccc2c(c1)OCCCO2)c1ccc[nH]1,test_scaffolds
CC(=O)Nc1ccc(C(=O)OC(C)C(=O)NCc2ccco2)cc1,test_scaffolds
CC(C)C1COC(=O)N1C(C)n1nnc2ccccc21,test_scaffolds
O=C(CCCC(=O)Oc1ccccc1F)NC1CCCCC1,test_scaffolds
C=CCC1(C)C(=O)OC(C)c2nc(C(C)O)nn21,test_scaffolds
CC(O)c1nnc2n1NC(c1ccccc1Cl)OC2C,test_scaffolds
Cc1ccc(-c2nnc(NC(=O)C3CC3)o2)cc1C,test_scaffolds
COc1ccc(-c2nnc(NC(=O)C3CC3)o2)cc1OC,test_scaffolds
CC(=O)N1CCCc2cc(NC(=O)Cc3ccc(F)cc3)ccc21,test_scaffolds
CC(=O)N1CCCc2cc(NC(=O)Cc3cccc(C)c3)ccc21,test_scaffolds
CCCC(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1,test_scaffolds
CC(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1,test_scaffolds
CCC(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1,test_scaffolds
CC(C)C(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1,test_scaffolds
CCOC(=O)CCC(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1,test_scaffolds
CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1Cn1nnc2ccccc21,test_scaffolds
CC(=O)Nc1ccccc1C(=O)N1CCCc2ccccc21,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)c1ccccc1,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)c1ccccc1OC,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1O,test_scaffolds
Cc1cc(C)nc(N2C3CC(Cl)(C#N)C2c2ccccc2C3=O)n1,test_scaffolds
Cc1cc(C)nc(N2C3CC(C#N)C2C(=O)c2ccccc23)n1,test_scaffolds
CC(C)(C)NC(=O)CSc1cccc2cccnc12,test_scaffolds
CC(=O)N1CCC(=O)N(CCCC(C)C)c2ccccc21,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccccc2Cl)s1,test_scaffolds
O=c1ccc(-c2ccccc2)nn1Cc1ccccn1,test_scaffolds
O=c1ccc(-c2cccc(Br)c2)nn1Cc1ccccn1,test_scaffolds
O=c1ccc(-c2ccc(Cl)cc2)nn1Cc1ccccn1,test_scaffolds
COc1ccc(-c2ccc(=O)n(Cc3ccccn3)n2)cc1OC,test_scaffolds
COc1ccc(-c2ccc(=O)n(Cc3ccccn3)n2)cc1,test_scaffolds
CCOc1ccc(-c2ccc(=O)n(Cc3ccccn3)n2)cc1,test_scaffolds
Cc1ccc(-c2ccc(=O)n(Cc3ccccn3)n2)cc1,test_scaffolds
COc1ccccc1-c1ccc(=O)n(Cc2ccccn2)n1,test_scaffolds
CCc1ccc(-c2ccc(=O)n(Cc3ccccn3)n2)cc1,test_scaffolds
O=c1ccc(-c2ccc(Br)cc2)nn1Cc1ccccn1,test_scaffolds
O=c1ccc(-c2ccc3ccccc3c2)nn1Cc1cccnc1,test_scaffolds
O=c1ccc(-c2ccc(F)cc2)nn1Cc1ccccn1,test_scaffolds
COc1cccc(-c2ccc(=O)n(Cc3ccccn3)n2)c1,test_scaffolds
Cc1ccc(-c2ccc(=O)n(Cc3ccccn3)n2)c(C)c1,test_scaffolds
Cc1ccc(-c2ccc(=O)n(Cc3ccccn3)n2)cc1C,test_scaffolds
COc1ccc(OC)c(-c2ccc(=O)n(Cc3ccccn3)n2)c1,test_scaffolds
O=C(NCc1cccnc1)c1cccc(N2CCCCS2(=O)=O)c1,test_scaffolds
c1csc(-c2ccc(SCc3ccncc3)nn2)c1,test_scaffolds
C=CCOCC1COC(c2ccc(Cl)cc2)O1,test_scaffolds
COc1ccc(-c2csc(NC(C)=O)n2)c(OC)c1,test_scaffolds
CC(C)CC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
CC(C)CC(=O)n1sc(NC(=O)c2ccccc2)nc1=O,test_scaffolds
CC(C)N(C(=O)c1ccc2ccccc2n1)C(C)C,test_scaffolds
CC(C)c1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
CSc1n[nH]c(-c2ccc(Cl)cc2)c1-n1cncn1,test_scaffolds
CSc1n[nH]c(-c2ccccc2)c1-n1cncn1,test_scaffolds
Cc1nn2c(nnc3c(N)n[nH]c32)c1-c1ccccc1,test_scaffolds
O=C(CSc1nc2ccccc2[nH]c1=O)N1CCOCC1,test_scaffolds
O=C(Cn1c(NCCO)nc2ccccc21)c1cccc(O)c1,test_scaffolds
O=C(Cn1nc(-c2ccco2)ccc1=O)N1CCCc2ccccc21,test_scaffolds
O=C(Cn1nc(-c2cccs2)ccc1=O)NCCc1ccccc1,test_scaffolds
O=C(Cn1nc(-c2ccccc2)ccc1=O)N1CCCC1,test_scaffolds
Cc1cc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)no1,test_scaffolds
O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCCC1,test_scaffolds
Cc1cc(NC(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)no1,test_scaffolds
COc1ccc(-c2ccc(=O)n(CC(=O)N3CCCC3)n2)cc1OC,test_scaffolds
COc1ccc(-c2ccc(=O)n(CC(=O)N3CCCC3)n2)cc1,test_scaffolds
COc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc(C)on3)n2)cc1,test_scaffolds
CCCn1c(C)nc2c(c(=O)c3ccccc3n2C)c1=O,test_scaffolds
CCOc1ccccc1Oc1nc2ccccc2n2cnnc12,test_scaffolds
CCc1noc(C)c1C(=O)OCC(=O)NCc1ccccc1,test_scaffolds
CCc1noc(C)c1C(=O)OCC(=O)NC1CCCC1,test_scaffolds
CCc1noc(C)c1C(=O)OCC(=O)NC(C)c1ccccc1,test_scaffolds
CCc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(C)c1C,test_scaffolds
Cc1ccc(-n2nnnc2SCC(=O)NC2CC2)cc1C,test_scaffolds
COc1ccccc1N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCCC3)cc2)cc1,test_scaffolds
COC(=O)Cn1c2ccccc2c2c(C)cc(=O)sc21,test_scaffolds
Cc1cc2n(c(=O)c1C(N)=O)CCN2c1ccc(Cl)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCNC(=O)Nc2cccnc2)cc1,test_scaffolds
CCOc1ccc(-c2ccc(=O)n(CC(=O)N3CCCC3)n2)cc1,test_scaffolds
Cc1ccc(-c2ccc(=O)n(CC(=O)N3CCCC3)n2)cc1,test_scaffolds
Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc(C)on3)n2)cc1,test_scaffolds
COc1ccccc1-c1ccc(=O)n(CC(=O)N2CCCC2)n1,test_scaffolds
COc1ccccc1-c1ccc(=O)n(CC(=O)Nc2cc(C)on2)n1,test_scaffolds
Cc1occc1C(=O)OCC(=O)NCc1ccco1,test_scaffolds
CCc1ccc(-c2ccc(=O)n(CC(=O)N3CCCC3)n2)cc1,test_scaffolds
CCc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc(C)on3)n2)cc1,test_scaffolds
NC(=O)Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O,test_scaffolds
N#CCn1nc(-c2ccc3c(c2)OCO3)ccc1=O,test_scaffolds
COc1ccc(OC)c(C(=O)COC(=O)c2ccoc2C)c1,test_scaffolds
O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N1CCCC1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)OCC(=O)c1c[nH]c2ccccc12,test_scaffolds
O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)N1CCCC1,test_scaffolds
Cc1cc(NC(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)no1,test_scaffolds
O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)NC1CCCC1,test_scaffolds
COc1cccc(-c2ccc(=O)n(CC(=O)N3CCCC3)n2)c1,test_scaffolds
COc1cccc(-c2ccc(=O)n(CC(=O)Nc3cc(C)on3)n2)c1,test_scaffolds
Cc1ccc(-c2ccc(=O)n(CC(=O)Nc3cc(C)on3)n2)c(C)c1,test_scaffolds
Cc1ccc(-c2ccc(=O)n(CC(=O)N3CCCC3)n2)cc1C,test_scaffolds
Cc1cc(NC(=O)Cn2nc(-c3ccc(C)c(C)c3)ccc2=O)no1,test_scaffolds
COC(=O)c1ccc(OCC(=O)NCc2cccs2)cc1,test_scaffolds
Cc1ccccc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
O=C(COn1nnc2ccccc21)Nc1ccc2c(c1)OCCO2,test_scaffolds
COC(=O)c1cccc(OCC(=O)NCc2cccs2)c1,test_scaffolds
COc1ccc(OC)c(-c2ccc(=O)n(CC(=O)N3CCCC3)n2)c1,test_scaffolds
Cc1ccccc1-c1ccc(=O)n(CC(=O)N2CCCC2)n1,test_scaffolds
Cc1cc(NC(=O)Cn2nc(-c3ccccc3C)ccc2=O)no1,test_scaffolds
Cc1ccc(C)c(-c2ccc(=O)n(CC(=O)N3CCCC3)n2)c1,test_scaffolds
Cc1ccc(C)c(-c2ccc(=O)n(CC(=O)Nc3cc(C)on3)n2)c1,test_scaffolds
Cc1cc(C)c(-c2ccc(=O)n(CC(=O)N3CCCC3)n2)cc1C,test_scaffolds
Cc1ccccc1-c1ccc(SCC(=O)Nc2nccs2)nn1,test_scaffolds
C#CCNC(=O)CC1CCN(C(=O)c2ccco2)CC1CC,test_scaffolds
CCCNC(=O)CC1CCN(C(=O)c2ccco2)CC1CC,test_scaffolds
CC(=O)Nc1sc(-c2ccccc2)cc1C(=O)N1CCOCC1,test_scaffolds
CC(C)c1ccc(C2(C)OCC(COC(N)=O)O2)cc1,test_scaffolds
C=CCNC(=O)CC1CCN(C(=O)C2CC2)CC1CC,test_scaffolds
CCC1CN(C(=O)C2CC2)CCC1CC(=O)N(C)CCC#N,test_scaffolds
CCC1CN(S(C)(=O)=O)CCC1CC(=O)NCc1cccs1,test_scaffolds
Cc1ccc(-n2nnnc2SC(C)C(=O)NC2CC2)c(C)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N=c2scc(C)n2C)cc1,test_scaffolds
Cc1ccc(C(O)C(=O)C#CC(O)c2ccccc2)cc1,test_scaffolds
Cc1ccc(C(O)C(n2cccn2)n2cccn2)cc1,test_scaffolds
Cc1ccc(C(Nc2ncccn2)n2nnc3ccccc32)cc1,test_scaffolds
CC(C)n1cnnc1SCC(=O)NCCc1ccc(F)cc1,test_scaffolds
CC1CCN(C(=O)COc2cccc(Cl)c2)CC1,test_scaffolds
CC(C)n1cnnc1SCC(=O)NC1CCCc2ccccc21,test_scaffolds
CC(C)n1cnnc1SCC(=O)NCCc1ccccc1,test_scaffolds
Cc1cccc(OCC(=O)NCc2cccs2)c1,test_scaffolds
Cc1ccc(C=Cc2noc(-c3ccccc3O)n2)o1,test_scaffolds
Cc1noc(C)c1COc1ccc(C(=O)NCc2cccs2)cc1,test_scaffolds
CCc1ccc(CN(C)C(=O)Cn2cnc3ccccc3c2=O)cc1,test_scaffolds
Cc1ccc(C)c(OCC(=O)NCC(=O)Nc2c(C)cccc2C)c1,test_scaffolds
O=C(COC(=O)c1ccc2nccnc2c1)c1ccc2c(c1)OCO2,test_scaffolds
CC(=O)c1ccccc1NC(=O)COC(=O)c1ccc2nccnc2c1,test_scaffolds
COc1cccc(N2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)c1,test_scaffolds
CC(OC(=O)c1ccc2nccnc2c1)C(=O)Nc1ccccc1,test_scaffolds
CC(OC(=O)c1ccc2nccnc2c1)C(=O)N(C)c1ccccc1,test_scaffolds
Cc1ccc(CN(C)C(=O)Cc2cccc3ccccc23)o1,test_scaffolds
Cc1ccc(CN(C)C(=O)CCNC(=O)c2ccc(Cl)cc2)o1,test_scaffolds
NC(=O)c1ccccc1Oc1nc2ccccc2n2cnnc12,test_scaffolds
O=C(OCC(=O)N1CCc2ccccc2C1)c1ccc2nccnc2c1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccccc2OC)s1,test_scaffolds
COc1ccccc1NC(=O)COC(=O)c1ccc2nccnc2c1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC3)cc2)cc1,test_scaffolds
Cc1nc(CS(=O)c2ccccc2)cc(N2CCOCC2)n1,test_scaffolds
CC(=O)Oc1ccccc1C(=O)Nc1nnc(C)s1,test_scaffolds
COc1ccc(CC(=O)NC2CCSc3ccccc32)cc1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)NC1CCSc2ccccc21,test_scaffolds
CCCc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1CCCOC,test_scaffolds
O=C(COc1ccc(Cl)cc1)NC1CCSc2ccccc21,test_scaffolds
Cc1ccccc1OCC(=O)NC1CCSc2ccccc21,test_scaffolds
CC(Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)OCCO2,test_scaffolds
O=C(Cc1ccccc1F)NC1CCSc2ccccc21,test_scaffolds
COC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2C1c1ccc(OC)cc1,test_scaffolds
COC(=O)c1ccccc1Oc1nc2ccccc2n2cnnc12,test_scaffolds
CC(=O)Nc1cccc(Oc2nc3ccccc3n3cnnc23)c1,test_scaffolds
CC1CCCCN1C(=O)COc1ccccc1C(N)=O,test_scaffolds
c1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)nc1,test_scaffolds
CCCn1c(CC)nc2c(c(=O)c3ccccc3n2C)c1=O,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)N1CCCCC1C,test_scaffolds
COc1ccc(OCCOc2ccc(C#N)cc2OC)cc1,test_scaffolds
CCn1c(Cc2ccccc2)nnc1SCC(=O)NC(C)C,test_scaffolds
CCn1c(Cc2ccccc2)nnc1SCC(=O)NC,test_scaffolds
CCn1c(Cc2ccccc2)nnc1SC(C)C(N)=O,test_scaffolds
COc1ccccc1NC(=O)CSc1nc(-c2ccco2)n[nH]1,test_scaffolds
CC(=O)NC1COC2C(Nc3nccc(C4CCCC4)n3)COC12,test_scaffolds
CCCNC(=O)CC1CCN(C(=O)C2CC2)CC1CC,test_scaffolds
COC1COC2C(Nc3nccc(C4CCCC4)n3)COC12,test_scaffolds
CN(CC(C)(C)C(O)c1ccccc1)C(=O)c1ccccc1,test_scaffolds
Cc1cccc(-c2nnc(SCC(=O)N3CC(C)OC(C)C3)o2)c1,test_scaffolds
Cc1nnc(CSc2nnc(-c3ccccc3C)o2)o1,test_scaffolds
Cc1ccccc1-c1nnc(SCC(=O)NCc2cccs2)o1,test_scaffolds
COC1C(O)C(CO)OC1n1cc(F)c(=O)[nH]c1=O,test_scaffolds
O=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCCCCC1,test_scaffolds
O=C(NCc1ccco1)c1ccc(N2CCCCS2(=O)=O)cc1,test_scaffolds
O=C(Nc1nccs1)c1ccc(N2CCCCS2(=O)=O)cc1,test_scaffolds
O=C(NC1CC1)c1cccc(N2CCCCS2(=O)=O)c1,test_scaffolds
O=C(NC1CC1)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1,test_scaffolds
O=C(Nc1ccccc1)Nc1ccc(N2CCCC2=O)cc1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCCC2=O)cc1,test_scaffolds
O=C(Nc1ccc(N2CCCC2=O)cc1)Nc1cccc(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1,test_scaffolds
COc1cc(C)cc(OC)c1OCC(=O)NCc1cccs1,test_scaffolds
Cc1cc(NC(=O)Nc2ccccc2)ccc1N1CCCC1=O,test_scaffolds
Cc1cccc(NC(=O)Nc2ccc(N3CCCC3=O)c(C)c2)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1,test_scaffolds
COc1cc(NC(=O)Nc2ccccc2)ccc1N1CCCC1=O,test_scaffolds
COc1cc(NC(=O)Nc2cccc(C)c2)ccc1N1CCCC1=O,test_scaffolds
COc1cc(NC(=O)Nc2ccc(C)cc2)ccc1N1CCCC1=O,test_scaffolds
COc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
COc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
Cc1ccccc1C(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccccc1Cl,test_scaffolds
CC(C)Oc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
CCOc1ccccc1C(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
COc1cccc(OC)c1C(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
COc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1OC,test_scaffolds
O=C(Cc1ccc(Cl)cc1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
COc1ccc(CCC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
COc1ccc(Cl)cc1C(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1c(F)cccc1F,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccccc1C(F)(F)F,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1c(F)cccc1Cl,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccccc1F,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1cccc(F)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(F)c(F)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(F)cc1,test_scaffolds
CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1cc(Cl)ccc1Cl,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(Cl)cc1Cl,test_scaffolds
O=C(CCc1ccccc1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(Cl)c(Cl)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1cc2ccccc2oc1=O,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1cccc(Cl)c1,test_scaffolds
COc1ccccc1C(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
COc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1C,test_scaffolds
CCOc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
Cc1cccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c(OC)c1,test_scaffolds
COc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1OC,test_scaffolds
Cc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(Nc1ccccc1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Nc1cccc(Cl)c1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
Cc1cccc(NC(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
COc1ccc(C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)cc1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc(C)c(N3CCCC3=O)c2)cc1,test_scaffolds
Cc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,test_scaffolds
Cc1ccc(NC(=O)c2ccccc2Cl)cc1N1CCCC1=O,test_scaffolds
CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,test_scaffolds
Cc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2c(F)cccc2F)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2c(F)cccc2Cl)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2ccccc2F)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2cccc(F)c2)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2ccc(F)c(F)c2)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2ccc(F)cc2)cc1N1CCCC1=O,test_scaffolds
Cc1cc(C)cc(C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)c1,test_scaffolds
Cc1ccc(NC(=O)CCc2ccccc2)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1N1CCCC1=O,test_scaffolds
COc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,test_scaffolds
COc1cccc(C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)cc1C,test_scaffolds
CCOc1ccc(C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)cc1,test_scaffolds
Cc1cccc(CC(=O)Nc2ccc(C)c(N3CCCC3=O)c2)c1,test_scaffolds
Cc1ccc(NC(=O)c2ccccc2)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1N1CCCC1=O,test_scaffolds
Cc1cccc(C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)cc1,test_scaffolds
Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,test_scaffolds
Cc1cccc(NC(=O)Nc2ccc(C)c(N3CCCC3=O)c2)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2ccc(C)c(N3CCCC3=O)c2)cc1,test_scaffolds
COc1ccc(C(=O)Nc2ccc(OC)c(N3CCCC3=O)c2)cc1,test_scaffolds
COc1ccc(NC(=O)c2ccccc2C)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2ccccc2Cl)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2c(F)cccc2F)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2ccccc2F)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2cccc(F)c2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2ccc(F)c(F)c2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2ccc(F)cc2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2cc(C)cc(C)c2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)CCc2ccccc2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2cccc(Cl)c2)cc1N1CCCC1=O,test_scaffolds
COc1ccccc1C(=O)Nc1ccc(OC)c(N2CCCC2=O)c1,test_scaffolds
COc1cccc(C(=O)Nc2ccc(OC)c(N3CCCC3=O)c2)c1,test_scaffolds
COc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)Cc2cccc(C)c2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2ccccc2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2ccc(Cl)cc2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2cccc(C)c2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2ccc(C)cc2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)Nc2cccc(C)c2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)Nc2ccc(C)cc2)cc1N1CCCC1=O,test_scaffolds
O=C(Nc1ccc(N2CCCCC2=O)cc1)Oc1ccccc1,test_scaffolds
Cc1cc(NC(=O)Oc2ccccc2)ccc1N1CCCCC1=O,test_scaffolds
COc1cc(NC(=O)Oc2ccccc2)ccc1N1CCCCC1=O,test_scaffolds
COc1ccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)cc1,test_scaffolds
Cc1ccccc1C(=O)Nc1cccc(N2CCCCC2=O)c1,test_scaffolds
O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccccc1Cl,test_scaffolds
CCOc1ccccc1C(=O)Nc1cccc(N2CCCCC2=O)c1,test_scaffolds
O=C(Nc1cccc(N2CCCCC2=O)c1)c1c(F)cccc1F,test_scaffolds
O=C(Nc1cccc(N2CCCCC2=O)c1)c1c(F)cccc1Cl,test_scaffolds
N#Cc1ccc(COc2ccc(-c3nnco3)cc2)cc1,test_scaffolds
O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccccc1F,test_scaffolds
O=C(Nc1cccc(N2CCCCC2=O)c1)c1cccc(F)c1,test_scaffolds
O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccc(F)c(F)c1,test_scaffolds
O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccc(F)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c1,test_scaffolds
O=C(Nc1cccc(N2CCCCC2=O)c1)c1cccc(Cl)c1,test_scaffolds
COc1cccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)cc1C,test_scaffolds
CCOc1ccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)cc1,test_scaffolds
O=C(Cn1nnc2ccccc2c1=O)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccccc1,test_scaffolds
O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccc(Cl)cc1,test_scaffolds
O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccco1,test_scaffolds
Cc1cccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)cc1,test_scaffolds
COc1ccc(C(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)cc1,test_scaffolds
Cc1ccccc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1,test_scaffolds
Cc1ccc(NC(=O)c2ccccc2Cl)cc1N1CCCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2c(F)cccc2F)cc1N1CCCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2ccccc2F)cc1N1CCCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2cccc(F)c2)cc1N1CCCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2ccc(F)c(F)c2)cc1N1CCCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2ccc(F)cc2)cc1N1CCCCC1=O,test_scaffolds
COc1ccccc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1,test_scaffolds
COc1cccc(C(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c1,test_scaffolds
Cc1ccc(NC(=O)c2ccccc2)cc1N1CCCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2ccco2)cc1N1CCCCC1=O,test_scaffolds
Cc1cccc(C(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)cc1,test_scaffolds
COc1ccc(NC(=O)c2ccccc2C)cc1N1CCCCC1=O,test_scaffolds
O=c1c2ccccc2nnn1Cc1ccc(Br)cc1F,test_scaffolds
COc1ccc(NC(=O)c2ccccc2F)cc1N1CCCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2cccc(F)c2)cc1N1CCCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2ccc(F)cc2)cc1N1CCCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2ccccc2)cc1N1CCCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2ccco2)cc1N1CCCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2cccc(C)c2)cc1N1CCCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2ccc(C)cc2)cc1N1CCCCC1=O,test_scaffolds
O=C(COc1cccc(-n2cnnn2)c1)NC1CC1,test_scaffolds
CSc1cccc(NC(=O)COc2cccc(-n3cnnn3)c2)c1,test_scaffolds
Cc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1F,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)c1c(C)noc1C,test_scaffolds
Cc1ccc2nc(NC(=O)c3c(C)noc3C)sc2c1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(C(=O)OC)cc2)s1,test_scaffolds
CCSc1nnc(NC(=O)COc2cc(C)ccc2C)s1,test_scaffolds
CCSc1nnc(NC(=O)COc2ccc(C)c(C)c2)s1,test_scaffolds
CCSc1nnc(NC(=O)COc2ccccc2F)s1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)NC1CCCCCC1,test_scaffolds
N#Cc1cccc(C(=O)NCCCc2ccccc2)c1,test_scaffolds
CC(NC(=O)c1ccccn1)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CC(Cc1nc(N)nc(N)n1)Cc1nc(N)nc(N)n1,test_scaffolds
Cc1ccccc1NC(=O)CSc1nc(-c2ccco2)n[nH]1,test_scaffolds
O=C(CSc1nc(-c2ccco2)n[nH]1)Nc1ccccc1,test_scaffolds
CC(=O)Nc1ccc(Oc2nc3ccccc3n3cnnc23)cc1,test_scaffolds
CCn1c(NC(C)=O)c(-c2ccc(OC)cc2)c(=O)c2ccccc21,test_scaffolds
CCC(=O)Nc1c(-c2ccccc2OC)c(=O)c2ccccc2n1C,test_scaffolds
O=C(COc1ccccc1)Nc1cc(-c2ccc(F)c(F)c2)no1,test_scaffolds
O=C(Cc1c(Cl)cccc1Cl)Nc1cccc(-n2cnnn2)c1,test_scaffolds
CCOc1ccccc1NC(=O)CCn1c(=O)sc2ccccc21,test_scaffolds
CCn1cnc2cc(NC(=O)Cc3ccccc3)ccc21,test_scaffolds
O=C(Nc1cccc(-n2cnnn2)c1)c1cccnc1,test_scaffolds
CCC(C(=O)Nc1cccc(-n2cnnn2)c1)c1ccccc1,test_scaffolds
O=C(Nc1cccc(-n2cnnn2)c1)c1cnccc1Cl,test_scaffolds
Cc1ccsc1C(=O)NCCc1nnc2ccccn12,test_scaffolds
O=C(CCNC(=O)N1CCn2c1nc1ccccc12)NC1CC1,test_scaffolds
O=C(NCc1cccc(Cl)c1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
O=C(NCc1ccccc1Cl)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
O=C(NCc1ccccc1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
Cc1ccccc1CNC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
O=C(NCCCn1ccnc1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
CCN(CC)C(=O)Cn1c(-c2ccccc2)nc2ccccc2c1=O,test_scaffolds
O=C(Cn1ncc2ccccc2c1=O)N1CCc2ccccc21,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cc1ccc(OC)c(OC)c1,test_scaffolds
c1ccc(-c2nn3c(-c4n[nH]c5c4CCC5)nnc3s2)nc1,test_scaffolds
Cc1ccc(C(=O)OC(C)C(=O)NCc2ccco2)cc1,test_scaffolds
CCOc1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CSc1nc2ncccc2[nH]1,test_scaffolds
Cc1ccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)cc1,test_scaffolds
Cc1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1F,test_scaffolds
Cc1cc(C)cc(NC(=O)CSc2nc3ncccc3[nH]2)c1,test_scaffolds
O=C(COn1nnc2ccc(Cl)cc21)Nc1ccc2c(c1)OCO2,test_scaffolds
O=C(COn1nnc2ccc(Cl)cc21)N1CCc2ccccc21,test_scaffolds
Cc1ccc(C)c(NC(=O)CSc2nc3ncccc3[nH]2)c1,test_scaffolds
COc1ccccc1CNC(=O)Cc1ccc2c(c1)OCCO2,test_scaffolds
CN(C(=O)COc1ccc(-n2cnnn2)cc1)C1CCCCC1,test_scaffolds
O=C(CSc1nc2ncccc2[nH]1)Nc1ccc(F)c(F)c1,test_scaffolds
COc1cccc(COc2ccc(-c3nnco3)cc2)c1,test_scaffolds
CC(=O)Nc1cccc(OCC(=O)N2CCCCC2)c1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CSc1nc2ncccc2[nH]1,test_scaffolds
CC(=O)Nc1cccc(OCCOc2ccccc2)c1,test_scaffolds
COc1cccc(Cn2nnc3ccccc3c2=O)c1,test_scaffolds
O=c1c2ccccc2nnn1Cc1nc(-c2ccccc2)no1,test_scaffolds
Cc1ccccc1-c1noc(Cn2nnc3ccccc3c2=O)n1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccccc2Cl)s1,test_scaffolds
CC(C)OC(=O)Cn1c(O)c(C=C2C=Nc3ccccc32)sc1=O,test_scaffolds
O=c1[nH]c2cc3c(cc2n2cccc12)oc1ccccc13,test_scaffolds
CCc1cc(=O)oc2cc(OCC(=O)NCc3ccccc3)ccc12,test_scaffolds
CCc1cc(=O)oc2cc(OCC(=O)NC3CCCC3)ccc12,test_scaffolds
CCc1cc(=O)oc2cc(OCC(=O)NCc3cccs3)ccc12,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
O=C(Cc1ccc2c(c1)OCCO2)NCc1ccc(F)cc1,test_scaffolds
CCOC(=O)c1sc2cccc(F)c2c1CSc1ncn[nH]1,test_scaffolds
CCC(C)(C)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCC1CCCCN1S(=O)(=O)Cc1ccccc1,test_scaffolds
CCC(CC)NC(=O)COc1cccc2ccc(C)nc12,test_scaffolds
COc1cccc(C(=O)OCC(=O)Nc2cc(C)on2)c1,test_scaffolds
Nc1nc(SCC(=O)Nc2cc(Cl)ccc2F)n[nH]1,test_scaffolds
Nc1nc(SCC(=O)c2c(-c3ccccc3)[nH]c3ccccc23)n[nH]1,test_scaffolds
Cc1cc(C)cc(N(CCC#N)C(=O)CSc2n[nH]c(N)n2)c1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)n[nH]1,test_scaffolds
NC(=O)c1ccccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
CCOC(=O)c1c2n(c3cc(Cl)ccc3c1=O)CCCCC2,test_scaffolds
CCOC(=O)c1cc(=O)sc2[nH]c3ccccc3c12,test_scaffolds
CC(Oc1cccc(-n2cnnn2)c1)C(=O)Nc1cccc(C#N)c1,test_scaffolds
c1cc(OCc2coc(-c3cccs3)n2)cc(-n2cnnn2)c1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc3c(c2)CCCC3)no1,test_scaffolds
CCC(Oc1ccccc1)C(=O)N1CCC(C)CC1,test_scaffolds
CCC(Oc1ccccc1)C(=O)N1CCCC(C)C1,test_scaffolds
CCOC(=O)Cc1nnc(NC(=O)c2ccc(C)c(C)c2)s1,test_scaffolds
Cc1ccccc1OCC(=O)Nc1nnc(-c2ccco2)s1,test_scaffolds
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1c(C)noc1C,test_scaffolds
C=C=C(n1nnc2ccccc21)n1nnc2ccccc21,test_scaffolds
CC(=O)N(C)C(c1ccccc1)C1CCCCC1=O,test_scaffolds
CC(=O)N1CN(S(C)(=O)=O)c2ccccc2N(S(C)(=O)=O)C1,test_scaffolds
CC(C)C1=NN(c2nc3ccccc3s2)C(=O)C1,test_scaffolds
CN1C(=O)CCCC12N(C)c1ccccc1C2(C)C,test_scaffolds
COc1ccc(CC(=O)Nc2cccc(-n3cnnn3)c2)c(OC)c1,test_scaffolds
O=C(NCCc1nnc2ccccn12)c1cccs1,test_scaffolds
COc1ccc(CC(=O)Nc2cccc(-n3cnnn3)c2)cc1,test_scaffolds
O=C(CCn1c(=O)sc2ccccc21)Nc1cccc(F)c1,test_scaffolds
COc1ccccc1OCC(=O)Nc1cc(-c2ccc(C)cc2)no1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCCc2nnc3ccccn23)c1,test_scaffolds
CCOc1nc2ccccc2nc1C(C#N)C(=O)NCc1ccccc1,test_scaffolds
CC(C)CC(=O)Nc1nonc1-c1cccs1,test_scaffolds
CCCCC(=O)Nc1nonc1-c1cccs1,test_scaffolds
OC(c1ccccc1)C1(n2nc3ccccc3n2)CC1,test_scaffolds
COC1OCCC(n2c(C)cc3c(N)ncnc32)C1O,test_scaffolds
O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)c1ccco1,test_scaffolds
N#CC(Cn1nnc2ccccc21)(c1ccccc1)c1cnccn1,test_scaffolds
COc1ccc(CCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1,test_scaffolds
CC(NC(=O)CCc1c[nH]c2ccccc12)c1nnc2ccccn12,test_scaffolds
O=c1c(-c2ccccc2)c(O)n(O)c2ccccc12,test_scaffolds
Cc1cc(NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)no1,test_scaffolds
CC(C)c1ccc(-n2nnnc2SCC(=O)NC2CC2)cc1,test_scaffolds
COc1cc(NC(=O)c2cccs2)cc2sc(NC(C)=O)nc12,test_scaffolds
CC(=O)c1ccc(OC(=O)Cn2c(=O)sc3ccccc32)cc1,test_scaffolds
CC1(c2ccc(C(O)c3ccccc3)s2)OCCO1,test_scaffolds
CC1(C)OC2C(CO)OC(n3cc(F)c(=O)[nH]c3=O)C2O1,test_scaffolds
CCOC(=O)Cc1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
Cc1ccc(SCC(=O)Nc2nnc(-c3ccco3)s2)cc1,test_scaffolds
COC(=O)C1=C(C)N=C(C)C2C(=O)Oc3ccccc3C12,test_scaffolds
COc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1,test_scaffolds
CN(C)C(=O)C(Oc1ccc(-c2nnco2)cc1)c1ccccc1,test_scaffolds
O=C(COC(=O)C1CCC1)NCc1ccc(F)cc1,test_scaffolds
O=C(COC(=O)C1CCC1)NCc1ccc(Cl)cc1Cl,test_scaffolds
CC(=O)c1cccc(NC(=O)C(C)OC(=O)C2CCCC2)c1,test_scaffolds
CC(OC(=O)C1CCCC1)C(=O)Nc1ccccc1,test_scaffolds
CC(OC(=O)C1CCCC1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,test_scaffolds
CC(OC(=O)C1CCCC1)C(=O)Nc1ccc(F)cc1,test_scaffolds
CC(OC(=O)C1CCCC1)C(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
CC(OC(=O)C1CCCC1)C(=O)Nc1ccc(C#N)cc1,test_scaffolds
Cc1cccc(NC(=O)COC(=O)C2CCCC2)c1,test_scaffolds
Cc1cc(C)c(NC(=O)COC(=O)C2CCCC2)c(C)c1,test_scaffolds
Cc1ccccc1C(=O)OCc1cc(=O)n2c(C)csc2n1,test_scaffolds
CC(OC(=O)Cc1c(F)cccc1Cl)C(=O)NC1CC1,test_scaffolds
O=C(COC(=O)Cc1c(F)cccc1Cl)NC1CC1,test_scaffolds
CCc1nnc(NC(=O)c2cc(Cl)c(OC)c(OC)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(C#N)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(OC)ccc2Br)s1,test_scaffolds
CCc1nnc(NC(=O)COc2cccc(C(C)=O)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2OC(F)F)s1,test_scaffolds
CN(C)c1cc(=O)n2cc(Br)ccc2n1,test_scaffolds
CCc1nnc(NC(=O)C(C)Oc2ccc(C#N)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(C(F)(F)F)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(OC(F)F)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(C)c2C)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(SC)cc2OC)s1,test_scaffolds
CCC(C)c1ccccc1NC(=O)c1c(C)noc1C,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2ccccc2)cc1OC,test_scaffolds
COc1ccccc1CC(=O)N(C)Cc1ccccc1,test_scaffolds
COc1cccc(NC(=O)CN(C)C(=O)COc2ccccc2F)c1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccccc2OC)cc1,test_scaffolds
COC(=O)C(NC(=O)Cc1ccccc1)c1ccccc1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1ccc(F)cc1F,test_scaffolds
COc1ccc(OC)c(NC(=O)CCOc2ccccc2)c1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(OC)c(OC)c2)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2OC)cc1,test_scaffolds
COc1ccc(C(=O)Nc2nncs2)cc1OC,test_scaffolds
COc1cccc(NC(=O)CCOc2ccccc2)c1,test_scaffolds
COc1ccccc1NC(=O)NCCc1ccc(OC)c(OC)c1,test_scaffolds
N#CC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1,test_scaffolds
COc1ccccc1CC(=O)NC(C)c1ccccc1,test_scaffolds
CC1(C)CC(=O)c2c(oc3ccc(NS(C)(=O)=O)cc23)C1,test_scaffolds
Cc1cc2oc3c(c2cc1NS(C)(=O)=O)C(=O)CCC3,test_scaffolds
CC(=O)NC(CSc1cc(C)nc2ccccc12)C(=O)OC(C)C,test_scaffolds
CCOC(=O)C1CCN(C(=O)CSc2nccc(C)n2)CC1,test_scaffolds
O=C(CSc1ncn[nH]1)c1cc(Cl)ccc1Cl,test_scaffolds
CC1=C(C(=O)N(C)C)C(c2ccc(-c3ccccc3)cc2)NC(=O)N1,test_scaffolds
O=C(Cn1nnc2ccccc21)n1nnc2ccccc21,test_scaffolds
CC(C)CC(=O)c1c[nH]c(C(=O)NCc2ccc(F)cc2)c1,test_scaffolds
CC(C)CC(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1,test_scaffolds
COc1ccccc1CNC(=O)c1cc(C(=O)CC(C)C)c[nH]1,test_scaffolds
O=C(CSc1nc(-c2ccco2)n[nH]1)Nc1ccccc1F,test_scaffolds
CC(C)c1nnc(NC(=O)COc2ccccc2Cl)s1,test_scaffolds
CCC(=O)c1c[nH]c(C(=O)NCc2ccccc2OC)c1,test_scaffolds
CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccc(F)cc2)c1,test_scaffolds
CCC(CC)C(=O)c1c[nH]c(C(=O)NCc2ccccc2)c1,test_scaffolds
CCCC(=O)c1c[nH]c(C(=O)N2CCOCC2)c1,test_scaffolds
CCCC(=O)c1c[nH]c(C(=O)NCc2ccc(F)cc2)c1,test_scaffolds
CCCC(=O)c1c[nH]c(C(=O)NCc2cccc(C(F)(F)F)c2)c1,test_scaffolds
COc1ccc(CCN(C)C(=O)Nc2ccccc2F)cc1OC,test_scaffolds
CCCCCc1nc(N2CCOC2=O)c2ccccn12,test_scaffolds
COc1ccc(NC(=O)C2C(=O)N(C)c3ccccc32)cc1,test_scaffolds
COC(=O)c1c(NC(=O)CC#N)sc2c1CCC2,test_scaffolds
COc1ccc(CCC(=O)NCC2CCCO2)cc1,test_scaffolds
COc1ccc(-n2nnnc2-c2c[nH]c3ccccc23)cc1,test_scaffolds
COc1cccc(C(=O)NCCCc2ccccc2)c1,test_scaffolds
COc1cccc(OC)c1C(=O)NCCCc1ccccc1,test_scaffolds
CC1CCCCN1C(=O)COc1ccc(Cl)cc1,test_scaffolds
NC(=O)c1ccsc1NC(=O)COC(=O)c1cc2ccccc2[nH]1,test_scaffolds
O=c1cnn(Cc2ccc(Cl)cc2Cl)c(=O)[nH]1,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)Nc1ncccn1,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)Nn1cnnc1,test_scaffolds
COc1ccccc1CNC(=O)COC(=O)c1cc2ccccc2[nH]1,test_scaffolds
O=C(COC(=O)c1cc2ccccc2[nH]1)NCc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)c(C)c1,test_scaffolds
N#Cc1nn(-c2cccc3ccccc23)c(=O)[nH]c1=O,test_scaffolds
Cc1sc(NC(=O)CC#N)nc1-c1ccccc1,test_scaffolds
Cc1cc(Cl)ccc1OC(C)C(=O)Nn1cnnc1,test_scaffolds
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ncccn1,test_scaffolds
Cc1onc(-c2ccccc2Cl)c1C(=O)Nn1cnnc1,test_scaffolds
Cc1nn(C(=O)CCNC(=O)c2ccccc2)nc1C,test_scaffolds
Cc1cc(N2CCOCC2)nc(SCC(=O)NCC(C)O)n1,test_scaffolds
Cc1ccc(F)c(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)c1,test_scaffolds
Cc1ccc(F)c(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1,test_scaffolds
O=C(CN1CCCCCC1=O)OCc1cn2cc(Cl)ccc2n1,test_scaffolds
N#CC1(NC(=O)COC(=O)CN2CCCCCC2=O)CCCCC1,test_scaffolds
Cc1ccc(C(=O)Nc2nc(=O)n(C(=O)CC(C)C)s2)cc1,test_scaffolds
Cc1cc(N2CCOCC2)nc(SCC(=O)NCCO)n1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccc(C)cc2)cc1,test_scaffolds
O=C1OC(c2c[nH]c3ccccc3c2=O)c2ccccc21,test_scaffolds
Cc1noc(C)c1C(=O)Nc1nnc(Cc2ccccc2)s1,test_scaffolds
Cc1nnc(SCC(=O)NCCc2ccccc2)n1N,test_scaffolds
CCc1nnc(SCC(=O)NCCc2ccccc2)n1N,test_scaffolds
CC(NC(=O)c1ccncc1)C1C2CC3CC(C2)CC1C3,test_scaffolds
CCc1n[nH]c(SCC(=O)Nc2ncccn2)n1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1,test_scaffolds
CCOCCc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1,test_scaffolds
Cc1cc(SCC(N)=O)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,test_scaffolds
CCC(C)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1cc(C)nc(NS(=O)(=O)Cc2ccccc2)n1,test_scaffolds
Cc1ccc(CC(=O)NCc2ccccc2)cc1C,test_scaffolds
COC(=O)c1[nH]c2c(c1N)-c1nnnn1-c1ccccc1-2,test_scaffolds
CC(C)Cn1nc(C(=O)Nc2ccccc2)c2ccccc2c1=O,test_scaffolds
CC(C)n1nc(C(=O)Nc2ccc(F)cc2)c2ccccc2c1=O,test_scaffolds
CCOc1ccc(NC(=O)c2nn(CC)c(=O)c3ccccc23)cc1,test_scaffolds
CCn1nc(C(=O)Nc2ccccc2Cl)c2ccccc2c1=O,test_scaffolds
O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CCC1,test_scaffolds
Cc1cc(C)c(NC(=O)c2c(C)noc2C)c(C)c1,test_scaffolds
CCn1nc(C(=O)Nc2ccc(C)cc2)c2ccccc2c1=O,test_scaffolds
CCn1nc(C(=O)Nc2cccc(F)c2)c2ccccc2c1=O,test_scaffolds
CCc1cccc(C)c1NC(=O)c1nn(CC)c(=O)c2ccccc12,test_scaffolds
CCc1cccc(C)c1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
Cn1cnnc1SC(C(=O)N1CCOCC1)c1ccccc1,test_scaffolds
C#CCn1c(O)c(C=C2C=Nc3ccccc32)sc1=O,test_scaffolds
CCOCCc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)COC(=O)c1c[nH]c2ccccc12,test_scaffolds
Cc1cc(NC(=O)CSc2ccc(F)c(F)c2)no1,test_scaffolds
Cc1cc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)on1,test_scaffolds
Cc1cc(C(=O)OCc2cc(Cl)cc3c2OCOC3)on1,test_scaffolds
O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCCCC1O,test_scaffolds
O=C(Nc1ccc(O)cc1Cl)NC1CCCCC1,test_scaffolds
O=C(Nc1cccc(Cl)c1)NC1CCCCC1O,test_scaffolds
O=C(COc1cccc(Cl)c1)N1CCCCC1,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)c1)NC1CCCCC1O,test_scaffolds
O=C(Nc1ccc(Cl)cc1)NC1CCCCC1O,test_scaffolds
Cc1cc(=O)cc(C)n1-c1ccc(F)c(F)c1F,test_scaffolds
Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C)cn3)cc2)nc1,test_scaffolds
O=C(NC=Cn1cnc2cc(C(F)(F)F)ccc21)c1cccs1,test_scaffolds
O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccn1,test_scaffolds
Cc1ccc2[nH]c(C)c(C(=O)c3ccncc3)c2c1,test_scaffolds
CC12C=C3C4(CCCC3(O1)c1ccccc12)OCCO4,test_scaffolds
COc1cc2c(cc1OC)C13CCCC4(OCCO4)C1=CC2(C)O3,test_scaffolds
Cc1ccc(S(=O)(=O)CC2OCC3OC(C)(C)OC23)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Oc2ccc(C(C)=O)cc2)cc1,test_scaffolds
CC(=O)c1ccc(OC(=O)c2cccc(S(=O)(=O)N(C)C)c2)cc1,test_scaffolds
COc1ccc(C(=O)Oc2ccc(C(C)=O)cc2)cc1OC,test_scaffolds
CC(=O)Nc1ccc(C(=O)Oc2cccc(C)c2)cc1,test_scaffolds
CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1C,test_scaffolds
CCn1c(O)c(C=C2C=Nc3ccccc32)sc1=O,test_scaffolds
CC1(C)Cc2cccc(OCC(=O)Oc3ccc(C#N)cc3)c2O1,test_scaffolds
COC(=O)Cc1nnc(NC(=O)c2ccccc2C)s1,test_scaffolds
COC(=O)Cn1c(O)c(C=C2C=Nc3ccccc32)sc1=O,test_scaffolds
CCn1nc(C(=O)Nc2ccccc2F)c2ccccc2c1=O,test_scaffolds
Cc1nc2ccc(NC(=O)c3cnccn3)cc2s1,test_scaffolds
N#CC(C(=O)C1CCCCC1)c1nc2ccccc2s1,test_scaffolds
CC(NC(=O)COc1ccccc1C#N)c1cccs1,test_scaffolds
CCOc1ccc2c(c1)sc1nc(=O)[nH]c(=O)n12,test_scaffolds
CC(C)c1nnc(SCC(=O)NCCc2ccccc2)n1N,test_scaffolds
Cc1cc(SCC(=O)NCCC#N)nc2c(C)cccc12,test_scaffolds
Cc1cc(SCC(=O)N(C)C)nc2c(C)cccc12,test_scaffolds
CNC(=O)CSc1cc(C)c2cccc(C)c2n1,test_scaffolds
Cc1cc(SC(C)C(N)=O)nc2c(C)cccc12,test_scaffolds
C=CCn1c2ccccc2n2c(C(=O)CC)c(C)nc12,test_scaffolds
Cc1nc(SCC(=O)Nc2nccs2)c(C#N)c(C)c1C,test_scaffolds
Cc1cc2n(c(=O)c1C#N)CCN2c1cccc(Br)c1,test_scaffolds
Cc1cccc2c1N(C)C1(CCCC(=O)N1)C2(C)C,test_scaffolds
N#CCc1nc2ccccc2n1C(=O)c1cccnc1,test_scaffolds
Nc1nc2ccccc2nc1N1CCN(c2ccccc2)CC1,test_scaffolds
O=c1c2ccccc2n2c3ccccc3c3cccc1c32,test_scaffolds
NS(=O)(=O)c1cnccc1Nc1cc(Cl)cc(Cl)c1,test_scaffolds
CCCNc1nc(N)nc(-c2cc(Cl)ccc2O)n1,test_scaffolds
CCOC(=O)C1CCN(C(=O)C(C)Oc2ccccc2)CC1,test_scaffolds
Cc1ccc(-c2nc(N3CCCC3=O)c3ccccn23)cc1,test_scaffolds
Cc1cccc2c(N3CCCC3=O)nc(-c3ccccc3)n12,test_scaffolds
O=S(=O)(NCCCn1ccnc1)c1ccc(Br)cc1,test_scaffolds
CCCCOC(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
NC(=O)C1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
[H]N=c1sc(C2=c3cc(Br)ccc3=NC2=O)c(O)n1C,test_scaffolds
Nc1nn(Cc2ccccc2)cc1C(=O)N1CCOCC1,test_scaffolds
O=C(CCOc1ccccc1)Nc1ccc(F)cc1,test_scaffolds
O=C(CCOc1ccccc1)Nc1cccc(F)c1,test_scaffolds
O=C1OC(=Cc2nc3ccccc3s2)c2ccccc21,test_scaffolds
O=C(Nc1cccc2ccccc12)NC1CCCC1O,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)COc2ccccc2F)cc1,test_scaffolds
COC(=O)CCC1(C(N)=O)CCC(=O)c2ccccc21,test_scaffolds
CCOC(=O)c1[nH]c(=O)[nH]c1CSc1nc(N)cc(=O)[nH]1,test_scaffolds
CCCCc1nnc(NC(=O)c2cccc(C#N)c2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2cccc(OC(F)F)c2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(F)cc2F)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2cccc(C)c2)s1,test_scaffolds
Cc1cc(=O)n(Cc2c(F)cccc2Cl)c(C)n1,test_scaffolds
CC1CCc2c(sc3ncn(CC(=O)NC4CCCC4)c(=O)c23)C1,test_scaffolds
Cc1sc2ncn(CC(=O)NC3CCCC3)c(=O)c2c1C,test_scaffolds
O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NC1CCCC1,test_scaffolds
CCc1cc2c(=O)n(CC(=O)NC3CCCC3)cnc2s1,test_scaffolds
Cc1c(C(N)=O)sc2ncn(CC(=O)NC3CCCC3)c(=O)c12,test_scaffolds
COC(=O)C(C)n1c(O)c(C=C2C=Nc3ccccc32)sc1=O,test_scaffolds
CCc1ccc(Cl)c(CC)c1NC(=O)c1c(C)noc1C,test_scaffolds
O=C(Cc1ccccc1F)Nc1ccc2c(c1)CCC2,test_scaffolds
COc1ccc(CC(=O)NCc2cccc(OC)c2)cc1,test_scaffolds
Cc1n[nH]c2c1C(c1ccccc1)N(c1nccs1)C2=O,test_scaffolds
CCC(=O)c1c[nH]c(C(=O)NCc2cccc(C(F)(F)F)c2)c1,test_scaffolds
Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccc(N)cc1,test_scaffolds
Nc1ccccc1C(=O)Nc1nc2ccccc2[nH]1,test_scaffolds
O=c1cc(COc2ccc(F)c(Cl)c2)nc2sccn12,test_scaffolds
O=C(COc1ccc(F)c(Cl)c1)NCc1cccs1,test_scaffolds
O=C(COc1ccc(F)cc1)NCc1cccs1,test_scaffolds
O=C(COc1ccccc1F)NCc1cccs1,test_scaffolds
Cc1cc(F)ccc1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
Cc1ccccc1-n1cnnc1SCc1nnc(-c2ccccc2)o1,test_scaffolds
CSc1n[nH]c(NCc2n[nH]c(=O)c3ccccc23)n1,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ccccc2C(C)C)nc1=O,test_scaffolds
COc1ccccc1NC(=O)CSc1nc(=O)c(C)n[nH]1,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ccccc2OC(C)C)nc1=O,test_scaffolds
Cc1ccc2nc(C3CCN(C(=O)c4ccccc4C)CC3)[nH]c2c1,test_scaffolds
Cc1ccc2nc(C3CCN(C(=O)c4ccccc4F)CC3)[nH]c2c1,test_scaffolds
COc1ccccc1C(=O)N1CCC(c2nc3ccc(C)cc3[nH]2)CC1,test_scaffolds
CC(C)C(C)NC(=O)CSc1ccc2ccccc2n1,test_scaffolds
CC(C)NC(=O)CSc1ccc2ccccc2n1,test_scaffolds
COCCNC(=O)CSc1ccc2ccccc2n1,test_scaffolds
CCC(C)NC(=O)CSc1ccc2ccccc2n1,test_scaffolds
CC(C)(C)NC(=O)CSc1ccc2ccccc2n1,test_scaffolds
CC(C)C(C)(C#N)NC(=O)CSc1ccc2ccccc2n1,test_scaffolds
N#CCCN(CCC#N)C(=O)CSc1ccc2ccccc2n1,test_scaffolds
CC(C)CNC(=O)CSc1ccc2ccccc2n1,test_scaffolds
CCCNC(=O)CSc1ccc2ccccc2n1,test_scaffolds
Cc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
Cc1nc2ccccc2n1CC(=O)NC(C)c1cccs1,test_scaffolds
Cc1nc2ccccc2n1CC(=O)NCc1cccs1,test_scaffolds
CC(Sc1nc2ccccc2[nH]1)C(=O)N(C)Cc1ccccc1,test_scaffolds
CCn1c(C)cc(C(=O)CSc2nc3ccccc3o2)c1C,test_scaffolds
N#CCCN(CCC#N)C(=O)CSc1nc2ccccc2o1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)NC(C)c1cccs1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccc(C#N)cc2OC)CC1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)N(C)Cc1cccs1,test_scaffolds
COc1ccccc1CC(=O)NCc1ccccc1F,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,test_scaffolds
O=C(Cc1ccc(F)cc1)NCc1ccccc1F,test_scaffolds
COc1cccc(CC(=O)NCc2ccccc2F)c1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2F)c1C,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1ccc(OC(F)F)cc1,test_scaffolds
COc1ccc(Cl)cc1C(=O)NCC1COc2ccccc2O1,test_scaffolds
N#Cc1cccc(C(=O)NCC2COc3ccccc3O2)c1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1ccc(C(F)(F)F)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
N#Cc1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)NCC2COc3ccccc3O2)c1,test_scaffolds
Cc1cc(C)cc(C(=O)NCC2COc3ccccc3O2)c1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1cccc(F)c1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1ccc(F)cc1F,test_scaffolds
Cc1cccc(C(=O)NCC2COc3ccccc3O2)c1C,test_scaffolds
COc1cc(SC)ccc1C(=O)NCC1COc2ccccc2O1,test_scaffolds
Cc1cccc(C(=O)NCC2COc3ccccc3O2)c1,test_scaffolds
Cc1ccc(C(=O)NCC2COc3ccccc3O2)cc1C,test_scaffolds
CC(=O)Nc1ccc(Nc2c(N3CCCC3)sc(=O)n2N)cc1,test_scaffolds
Cc1csc2nc(COC(=O)c3cccc(F)c3)cc(=O)n12,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cccc(Br)c2)s1,test_scaffolds
O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccccc1,test_scaffolds
COc1ccc(OCC(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
COc1ccccc1OCC(=O)Nc1nnc(C(C)C)s1,test_scaffolds
CC(OC(=O)Cc1ccc(F)cc1)C(=O)NC1CC1,test_scaffolds
CC1(C)COC(C=C(N)c2ccc(Br)cc2)=N1,test_scaffolds
Cn1ccnc1SCc1ccc(O)c2ncccc12,test_scaffolds
Nc1cccnc1Sc1ccc(Br)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cccs2)c1,test_scaffolds
COc1ccc(NC(=O)COC(=O)c2cccs2)c(OC)c1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)c2cccs2)cc1F,test_scaffolds
CC(C)CCNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1cnc(C(=O)OC(C)C(=O)Nc2cccc3ccccc23)cn1,test_scaffolds
Cc1ccc(NC(=O)c2c(C)noc2C)c(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c(Cl)c1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(C(C)C)cc1,test_scaffolds
C=CCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccncc1,test_scaffolds
COc1cc2cncc(Cc3ccccc3)c2cc1O,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ccccc2Cl)nc1=O,test_scaffolds
Cc1nnc2n1N=C1CC(C)(C)CC(=O)C1S2,test_scaffolds
CC(OC(=O)c1cc(=O)[nH]c2ccccc12)c1ccc(F)cc1,test_scaffolds
Cc1cc(C)c(C#N)c(SCC(=O)c2cc(C)n(C)c2C)n1,test_scaffolds
Cc1cc(C)c(C#N)c(SC(C)C(=O)N2CCCC2)n1,test_scaffolds
Cc1cc(C)c(C#N)c(SC(C)C(=O)Nc2ccc(Cl)cn2)n1,test_scaffolds
Cc1cc(C)c(C#N)c(SCC(=O)c2cc(C)n(C3CC3)c2C)n1,test_scaffolds
Cc1cc(C)c(C#N)c(SC(C)c2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
[H]N=c1sc(C2=c3ccccc3=NC2=O)c(O)n1C,test_scaffolds
COc1cccc(CSc2nnnn2-c2ccccc2)c1,test_scaffolds
CCOC(=O)C(Sc1nnnn1-c1ccccc1)c1ccccc1,test_scaffolds
COc1ccccc1CSc1nnnn1-c1ccccc1,test_scaffolds
CCOc1ccc(NC(=O)c2cnn3cccnc23)cc1,test_scaffolds
CCOC(=O)Nc1nc(-c2ccc(OCC)cc2)cs1,test_scaffolds
CC(=O)c1ccc(OCC(=O)NCC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
O=C(CCC(=O)c1ccc(F)cc1)OCc1ccc2c(c1)OCO2,test_scaffolds
CCN(CC)c1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)C(C)OC(=O)Cc2ccsc2)c1,test_scaffolds
COc1ccccc1NC(=O)C(C)OC(=O)Cc1ccsc1,test_scaffolds
CC(OC(=O)Cc1ccsc1)C(=O)Nc1ccccc1,test_scaffolds
CCc1ccc(OCCCC(=O)N2CCOCC2)cc1,test_scaffolds
CC(OC(=O)Cc1ccsc1)C(=O)Nc1ccc(F)cc1,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1ccc(F)cc1F,test_scaffolds
CCc1nnc(NC(=O)COc2c(C)cccc2C)s1,test_scaffolds
CCc1nnc(NC(=O)COc2cc(C)cc(C)c2)s1,test_scaffolds
CCc1nnc(NC(=O)COc2cc(Cl)ccc2Cl)s1,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(C)c(C)c2)s1,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(C(C)C)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)COc2cccc(Br)c2)s1,test_scaffolds
CCc1nnc(NC(=O)COc2cccc(Cl)c2)s1,test_scaffolds
CCc1nnc(NC(=O)COc2cccc(C)c2C)s1,test_scaffolds
CCOc1ccccc1OCC(=O)Nc1nnc(CC)s1,test_scaffolds
CCc1nnc(NC(=O)c2c(Cl)ccc(Cl)c2OC)s1,test_scaffolds
CCn1c(Cc2ccccc2)nnc1SCC(=O)OC,test_scaffolds
Cc1nnc(NC(=O)c2cccc(N(C)C)c2)s1,test_scaffolds
OCCOc1c(Cl)cc(Cl)c2cccnc12,test_scaffolds
Nc1ccccc1C(=O)N1CCC(c2ccccc2)CC1,test_scaffolds
COCCCNC(=O)c1cc2c(ccc3ccccc32)oc1=O,test_scaffolds
COc1ccc(C(=O)c2c[nH]c(C(=O)NCc3ccccc3)c2)cc1,test_scaffolds
CC(=O)c1ccc(-n2cc(C(=O)C(C)n3cncn3)nn2)cc1,test_scaffolds
CCC(C(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccccc1,test_scaffolds
Cc1ccccc1OCC(=O)OCc1nnc(-c2ccccc2)o1,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,test_scaffolds
Cn1nnnc1SCC1COc2ccccc2O1,test_scaffolds
O=C1COc2c(Br)cc(Br)cc2O1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(C(F)(F)F)s2)c1,test_scaffolds
O=C(NCCc1cccc(Cl)c1)c1cnccn1,test_scaffolds
CC(=O)OC(C(=O)NC(C)c1ccccc1)c1ccccc1,test_scaffolds
CCc1cccc(NC(=O)COc2cccc(-n3cnnn3)c2)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)COc1cccc(-n2cnnn2)c1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccccc1C(C)C,test_scaffolds
CC(C)N(C(=O)COc1cccc(-n2cnnn2)c1)c1ccccc1,test_scaffolds
CN(C(=O)COc1cccc(-n2cnnn2)c1)c1ccccc1,test_scaffolds
O=C(COc1cccc(-n2cnnn2)c1)Nc1ccc(F)c(F)c1,test_scaffolds
CC1CC(C)CN(C(=O)C(C)Oc2ccccc2)C1,test_scaffolds
O=C(COc1cccc(-n2cnnn2)c1)Nc1ccc(F)cc1Cl,test_scaffolds
Cc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)c(Cl)c1,test_scaffolds
O=C(COc1cccc(-n2cnnn2)c1)Nc1cccc(Cl)c1,test_scaffolds
CCN(C(=O)COc1cccc(-n2cnnn2)c1)c1ccccc1,test_scaffolds
Cn1nc(C(=O)Nc2ccc(F)c(F)c2F)c2ccccc2c1=O,test_scaffolds
N#CCC(=O)Nc1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
CCn1nc(C(=O)Nc2ccc(F)cc2F)c2ccccc2c1=O,test_scaffolds
CC(C)n1nc(C(=O)Nc2cc(F)ccc2F)c2ccccc2c1=O,test_scaffolds
Cc1ncc(C(O)(c2ccccc2)c2ccccc2)c(C)n1,test_scaffolds
Cc1ccc(O)c(C(=O)OCc2cc(=O)n3ccsc3n2)c1,test_scaffolds
CC(C)n1nc(C(=O)Nc2ccc(F)c(F)c2)c2ccccc2c1=O,test_scaffolds
CC(=O)Nc1nc2c(C)cc(NC(=O)c3cccs3)cc2s1,test_scaffolds
Cc1cc(C)nc(NC(=O)CCc2ccccc2)n1,test_scaffolds
COc1ccc(CC(=O)Nc2nc(C)cc(C)n2)cc1OC,test_scaffolds
COc1ccc(CC(=O)Nc2nc(C)cc(C)n2)cc1,test_scaffolds
COc1ccccc1CC(=O)Nc1nc(C)cc(C)n1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc3c(c2)OCCO3)cc1,test_scaffolds
Cc1cc(C)nc(NC(=O)c2ccc3c(c2)OCO3)n1,test_scaffolds
COc1ccc(CNC(=O)Cc2c[nH]c3ccccc23)cc1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(OC)cc2)c1C,test_scaffolds
O=C1CCCN1c1ccc(S(=O)(=O)Nc2ncccn2)cc1,test_scaffolds
O=C(c1ccccc1)N1CCC(c2ccccc2)CC1,test_scaffolds
N#CCCN(Cc1ccccc1)C(=O)Cc1ccccc1,test_scaffolds
OC1Cc2ccccc2C1n1nnc2ccccc21,test_scaffolds
C=CCn1c(=O)c(C(=O)Nc2ccccn2)c(O)c2ccccc21,test_scaffolds
CC(=O)Nc1ccc(C(=O)CSc2ncn[nH]2)cc1,test_scaffolds
CCCC1=NN(c2nc3ccccc3s2)C(=O)C1,test_scaffolds
CCCc1nn2c(N)c(C=C3C=Nc4ccccc43)c(=O)nc2s1,test_scaffolds
CCOC(=O)c1sc(C)c2c(=O)[nH]c(-c3ccccc3)nc12,test_scaffolds
CCOC(=O)c1c(NC(=O)c2nc[nH]n2)sc2c1CCCC2,test_scaffolds
CCOC(=O)c1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
CCc1n[nH]c(SCC(=O)c2ccc(Br)cc2)n1,test_scaffolds
CCc1n[nH]c(SCC(=O)c2ccc(C)cc2)n1,test_scaffolds
CCc1n[nH]c(SCC(=O)c2ccc(Cl)cc2)n1,test_scaffolds
CCc1n[nH]c(SCC(=O)c2ccc(C)cc2C)n1,test_scaffolds
CCc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,test_scaffolds
CCc1ccc(C(=O)CSc2nc(CC)n[nH]2)cc1,test_scaffolds
CCc1nn2c(N)c(C=C3C(C)=Nc4ccccc43)c(=O)nc2s1,test_scaffolds
CN(C)C(=O)CSc1nc(-c2ccco2)n[nH]1,test_scaffolds
CC1CCCN(C(=O)CSc2nc3ncccc3[nH]2)C1,test_scaffolds
Nc1ccc2oc(-c3ccc4nc[nH]c4c3)nc2c1,test_scaffolds
O=C(CNC(=O)COc1ccccc1)NCc1ccccn1,test_scaffolds
CC(NC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)Nc1cccnc1,test_scaffolds
COc1ccc(C(=O)NCC(=O)NCc2ccncc2)cc1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(C)C(=O)NCC1CCCCC1,test_scaffolds
O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)Nc1cccnc1,test_scaffolds
O=C(CNC(=O)Cc1ccccc1)NCCc1ccccn1,test_scaffolds
CC(OCC(O)Cn1cnc2ccccc21)c1ccc(Cl)cc1,test_scaffolds
Cc1cc(O)c(-c2cc(C(=O)NCc3ccccc3)[nH]n2)cc1C,test_scaffolds
Cc1ccc(-c2cc(C(=O)NCc3ccccc3)[nH]n2)c(O)c1,test_scaffolds
O=C(OC1CCOC1=O)c1ccc(C(=O)OC2CCOC2=O)cc1,test_scaffolds
CCc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,test_scaffolds
Cc1c(O)ccc2c(COC(=O)c3ccccn3)cc(=O)oc12,test_scaffolds
O=C(COC(=O)c1ccccn1)Nc1ncc(Cl)cc1Cl,test_scaffolds
COC(=O)c1c(NC(=O)COC(=O)c2ccccn2)sc(C)c1C,test_scaffolds
NC(=O)c1ccsc1NC(=O)COC(=O)c1ccccn1,test_scaffolds
COc1ccc2c(COC(=O)c3ccccn3)cc(=O)oc2c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CC2C)cc1,test_scaffolds
O=C1COc2ccc(C(=O)COC(=O)c3ccccn3)cc2N1,test_scaffolds
CC1CC1C(=O)OCC(=O)Nc1cccc(F)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)OC(=O)C2CC2C)cc1,test_scaffolds
Cc1cc(C)cc(OCC(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
Cc1cc(C)cc(OCC(=O)Nc2nnc(C)s2)c1,test_scaffolds
Cc1nnc(NC(=O)COc2ccc(Br)c(C)c2)s1,test_scaffolds
COc1ccc(-c2cnc3cc(C)nn3c2C)cc1OC,test_scaffolds
Cc1ccc(OCC(=O)Nc2nnc(C)s2)c(Br)c1,test_scaffolds
Cc1ccc(C)c(OCC(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
CN(CCO)c1nc(-c2ccccc2)c(-c2ccccc2)o1,test_scaffolds
O=C(CSc1ccncc1)N1CCCc2ccccc21,test_scaffolds
COc1cc(CC(=O)NC2CCCC2)cc(OC)c1OC,test_scaffolds
CC1CC1C(=O)OCC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl,test_scaffolds
COc1ccc(C)cc1NC(=O)c1c(C)noc1C,test_scaffolds
CC1CC1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1cc(C(=O)Cn2c(C)nc3cc4c(cc32)OCCO4)c(C)n1C,test_scaffolds
CC(NC(=O)COC(=O)C1CC1C)c1cccc(Cl)c1,test_scaffolds
Cn1cccc1C(=O)OCc1nc(N)nc(Nc2ccccc2)n1,test_scaffolds
Cn1cc(C(=O)OCC(=O)N2CCOCC2)c2ccccc21,test_scaffolds
Cn1cc(C(=O)OCC(=O)NC2CC2)c2ccccc21,test_scaffolds
O=C(COc1ccccc1)NCC(=O)Nc1ccccc1,test_scaffolds
O=C(COc1ccccc1)NCC(=O)Nc1ccc(Cl)cc1,test_scaffolds
O=C(CSc1nc2ccccc2o1)NCC1CCCO1,test_scaffolds
N#Cc1ccc(C=CCn2nnc3ccccc32)cc1,test_scaffolds
CC1(C)C(=O)OC(n2cc(F)c(=O)[nH]c2=O)C1=O,test_scaffolds
Nc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1,test_scaffolds
Cc1ccc2nc(NC(=O)N3CCOCC3)sc2c1,test_scaffolds
CC(=O)OC1CC(n2cc(F)c(=O)[nH]c2=O)OC1CO,test_scaffolds
CC(C)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1,test_scaffolds
CCN(CC)C(=O)CSc1cccc2cccnc12,test_scaffolds
O=C(CNC(=O)c1ccccc1)OCc1nnc(-c2ccccc2)o1,test_scaffolds
O=C(COC(=O)CNC(=O)c1ccccc1)NC1CCCC1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2ccncc2)c1C,test_scaffolds
CCS(=O)(=O)c1ccc(-c2csc(C)n2)c(Cl)c1Cl,test_scaffolds
COc1cc(NC(=O)NC2CCCCC2)cc(OC)c1OC,test_scaffolds
COc1ccc(CN2C(=O)CCC2n2nc3ccccc3n2)cc1,test_scaffolds
CC(CNC(=O)c1ccccc1)C(=O)c1ccccc1,test_scaffolds
CC(c1ccccc1)N1C(=O)CCC1n1nc2ccccc2n1,test_scaffolds
COc1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
Cc1nc(NC(=O)c2cccs2)nc(C)c1Br,test_scaffolds
Cc1nonc1NC(=O)Nc1cccc2ccccc12,test_scaffolds
Cc1noc2ncnc(Oc3ccccc3Cl)c12,test_scaffolds
Cc1cc(C)cc(OCC(=O)N2CCC(C)CC2)c1,test_scaffolds
Cc1cc(Cl)ccc1Oc1ncnc2onc(C)c12,test_scaffolds
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC1CCCO1,test_scaffolds
CC(=O)NC(c1ccccc1F)C1CCCCC1=O,test_scaffolds
CC(=O)Nc1nc2ccc(NC(=O)c3cccs3)cc2s1,test_scaffolds
CC(C)Oc1cccc(N2C(=O)Nc3ccncc3S2(=O)=O)c1,test_scaffolds
CN(C)c1nc2ncc(C(O)C3COC(C)(C)O3)nc2c(=O)[nH]1,test_scaffolds
CC1CNc2nc(N)[nH]c(=O)c2N1C(=O)c1cccnc1,test_scaffolds
COc1cc2nc3sc(=Cc4ccc(C)o4)c(=O)n3c2cc1OC,test_scaffolds
O=C(Nc1ccccc1)C1CC(=O)n2c(nc3ccccc32)S1,test_scaffolds
O=C(NCc1ccncc1)c1cn2cc(Cl)cc(Cl)c2n1,test_scaffolds
COc1ccccc1NS(=O)(=O)CCc1ccccc1,test_scaffolds
COc1ccc(C(=O)CSc2ncn[nH]2)cc1OC,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ncccn2)n1,test_scaffolds
Cc1n[nH]c(SCC(=O)c2ccc(C(C)C)cc2)n1,test_scaffolds
Cc1n[nH]c(SCC(=O)c2ccc(Cl)cc2)n1,test_scaffolds
Cc1oc2cc(O)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2,test_scaffolds
Cc1cc(C)c(C(=O)CSc2ncn[nH]2)c(C)c1,test_scaffolds
COc1ccc(C(=O)CSc2ncn[nH]2)cc1C,test_scaffolds
Cc1ccc(C)c(C(=O)CSc2nc(C)n[nH]2)c1,test_scaffolds
Cc1ccc(C(=O)CSc2nc(C)n[nH]2)c(C)c1,test_scaffolds
Cc1ccc2c(c1)=C(c1sc(N3CCOCC3)nc1O)C(=O)N=2,test_scaffolds
O=C(CSc1ncn[nH]1)c1ccc(Cl)c(Cl)c1,test_scaffolds
Nc1nc(SCC(=O)c2ccc(Cl)cc2Cl)n[nH]1,test_scaffolds
O=C(CSc1ncn[nH]1)c1ccc(Cl)cc1,test_scaffolds
O=c1c(-c2ccc3c(c2)OCCCO3)coc2cc(O)ccc12,test_scaffolds
O=C(Nc1nc(-c2ccccc2)cs1)c1nc[nH]n1,test_scaffolds
O=C(CSc1nc(-c2ccco2)n[nH]1)c1c[nH]c2ccccc12,test_scaffolds
COc1cc2c(c3oc4cccc(O)c4c(=O)c13)C1C=COC1O2,test_scaffolds
CC(C)S(=O)(=O)c1s[nH]c(=O)c1-c1ccccc1,test_scaffolds
COC(=O)C1(C(C)C)CCc2c(OC)ccc(OC)c2C1=O,test_scaffolds
CC(C)(C)c1ccc(C(=O)CSc2ncn[nH]2)cc1,test_scaffolds
COCCn1c(C)cc(C(=O)CSc2ncn[nH]2)c1C,test_scaffolds
CC(Sc1ncn[nH]1)C(=O)c1ccc(Cl)cc1,test_scaffolds
C=CCn1c(C)cc(C(=O)CSc2ncn[nH]2)c1C,test_scaffolds
CC(NC(=O)CSc1ncn[nH]1)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(C)=O,test_scaffolds
Cc1cc2[nH]c(C)c(CC=Cc3ccccc3)c(=O)n2n1,test_scaffolds
O=C(CSc1ncn[nH]1)N1CCc2ccccc2C1,test_scaffolds
Cc1cc(C(=O)CSc2ncn[nH]2)c(C)n1CC(F)(F)F,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cc3ccccc3oc2=O)no1,test_scaffolds
COc1ccc2nc(NC(=O)CSc3ccccc3N)sc2c1,test_scaffolds
Cc1cc(-c2ccccc2)c(C#N)c(SCC#N)n1,test_scaffolds
Cc1cc(N)nc(SCC(=O)N2C(C)CCCC2C)n1,test_scaffolds
NC(=O)c1sc2nc(-c3ccc(Cl)cc3)ccc2c1N,test_scaffolds
Cn1nnnc1SCC(=O)NCc1cccc(Cl)c1,test_scaffolds
CC(NC(=O)CSc1nnnn1C)c1ccc(Cl)cc1,test_scaffolds
COCCn1c(-c2ccccc2)nc2ccccc2c1=O,test_scaffolds
Cc1cc(N2CCOCC2)nc(SCCC#N)n1,test_scaffolds
CC(=O)c1cc2c(=O)n(CCc3ccccc3)c(C)cc2oc1=O,test_scaffolds
Cc1ccc(S(=O)(=O)n2cccc2CO)cc1,test_scaffolds
CSc1nc(N2CCCC2)c2ccsc2n1,test_scaffolds
CCC(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)c2ccc[nH]2)cc1,test_scaffolds
COC(=O)c1c(-c2ccccc2)nn(C)c1-c1ccccc1,test_scaffolds
Cn1c(NCC(O)c2ccccc2)cc(=O)n(C)c1=O,test_scaffolds
Cn1cc(Cl)c(C(=O)NC23CC4CC(CC(C4)C2)C3)n1,test_scaffolds
COc1ccc(CCCC(=O)Nc2nccs2)c(C)c1,test_scaffolds
Fc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)cc1,test_scaffolds
COc1cc(NC(=O)COC(=O)c2ccc(C)s2)cc(OC)c1,test_scaffolds
Cc1ccc(OCC(O)CN2C(=O)c3ccccc3S2(=O)=O)cc1,test_scaffolds
CCOc1ncccc1C(=O)OCc1ccc(C#N)cc1,test_scaffolds
O=c1c2c3c(sc2nc2ccc4nncn4n12)CCCC3,test_scaffolds
CNC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
Cc1ccc(OCC(=O)Nc2nnc(C(C)C)s2)cc1C,test_scaffolds
Cc1ccc(C(=O)Nc2scc(-c3cccs3)c2C(N)=O)o1,test_scaffolds
Cc1cccc(OCCCC(=O)N2CCOCC2)c1,test_scaffolds
Cc1nnc(NC(=O)COc2cccc(C)c2C)s1,test_scaffolds
Cc1nnc(NC(=O)COc2cc(Cl)ccc2Cl)s1,test_scaffolds
Cc1nnc(NC(=O)COc2ccc(C(C)(C)C)cc2)s1,test_scaffolds
Cc1nnc(NC(=O)COc2ccc(C(C)C)cc2)s1,test_scaffolds
Cc1nnc(NC(=O)COc2cccc(Br)c2)s1,test_scaffolds
Cc1nnc(NC(=O)COc2ccccc2Br)s1,test_scaffolds
Cc1nnc(NC(=O)c2c(Cl)ccc(Cl)c2Cl)s1,test_scaffolds
COc1c(Cl)ccc(Cl)c1C(=O)Nc1nnc(C)s1,test_scaffolds
O=C(Nc1ccnc(-c2cccnc2)n1)c1cccc(Cl)c1Cl,test_scaffolds
COC(=O)C1=C(C(=O)OC)C23CC4CCC2(C(=O)C1O3)C4(C)C,test_scaffolds
CC1(C)CCCC2(C)C1C(O)C=C1COC(O)C12O,test_scaffolds
CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3O,test_scaffolds
COC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO,test_scaffolds
O=S(=O)(NCC1CCCCC1)c1ccc(F)cc1,test_scaffolds
O=C(Nc1nccc(-c2cccs2)n1)c1cccs1,test_scaffolds
O=C(COc1ccc(F)cc1)OCc1nnc(-c2ccccc2)o1,test_scaffolds
Oc1ccc(-c2nc(-c3ccc(O)cc3O)cs2)cc1,test_scaffolds
O=S(=O)(NCc1ccccc1Cl)Oc1ccccc1O,test_scaffolds
O=S(=O)(NCc1cccc(Cl)c1)Oc1ccccc1O,test_scaffolds
O=c1nc2sc(=Cc3ccccc3)c(=O)n2nc1-c1ccccc1,test_scaffolds
c1ccc(CCNc2nn3cnnc3c3ccccc23)cc1,test_scaffolds
O=C(NCc1ccccc1)c1cc(C(=O)c2c(F)cccc2F)c[nH]1,test_scaffolds
O=C(CC1OCCN(Cc2ccccc2)C1=O)Nc1ccccc1,test_scaffolds
O=C1CCC(n2nc3ccccc3n2)N1Cc1ccccc1,test_scaffolds
OCC(O)C(O)C(O)c1cnn(Cc2ccccc2)n1,test_scaffolds
c1ccc(Cn2nc(N3CCOCC3)nc2-c2cccs2)cc1,test_scaffolds
O=C(COc1ccccc1)Oc1ccc2c3c(c(=O)oc2c1)CCC3,test_scaffolds
O=S(=O)(NCc1ccccc1F)Oc1ccccc1,test_scaffolds
O=C(Nc1nc(-c2ccccc2)cs1)c1ccc2c(c1)OCCO2,test_scaffolds
O=C(NCCO)NC1c2ccccc2CSc2ccccc21,test_scaffolds
O=S(=O)(c1ccccc1Cl)n1nnc2ccccc21,test_scaffolds
Cc1nnc(CSc2nnc(-c3ccc(C)c(C)c3)o2)o1,test_scaffolds
C=CCNc1nnc(SCc2nnc(-c3ccccc3)o2)s1,test_scaffolds
C=CCNc1nnc(SCc2csc(C)n2)s1,test_scaffolds
C=CCNc1nnc(SC2CCOC2=O)s1,test_scaffolds
C=CCNc1nnc(SCC(=O)N2CCCCCC2)s1,test_scaffolds
O=C(COC(=O)Cc1cccs1)Nc1ccc2c(c1)OCCO2,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCOc2ccccc2C)cc1,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3ccc(C)cc3O)n[nH]2)cc1,test_scaffolds
O=C(NCc1ccccc1)c1cc(-c2ccccc2O)n[nH]1,test_scaffolds
Cc1nn(C)cc1C(=O)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1,test_scaffolds
CCCNC(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F,test_scaffolds
CCN(Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(C)cc1,test_scaffolds
CCN1c2ccccc2C(C)(C)C12CCCC(=O)N2,test_scaffolds
O=C(CSc1nnnn1-c1cccc(F)c1)NC1CC1,test_scaffolds
CCOC(=O)CSc1cc(N2CCOCC2)ncn1,test_scaffolds
CCOC(=O)c1c(SC)[nH]n(C(=O)c2ccc(OC)cc2)c1=O,test_scaffolds
O=C(Cn1cnc2c(oc3ccccc32)c1=O)NCc1cccs1,test_scaffolds
Cc1csc(=O)n1CC(=O)NC(c1ccccc1)c1ccccc1,test_scaffolds
CCc1cccc(NC(=O)Cn2c(C)csc2=O)c1,test_scaffolds
CCOc1ccccc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
COc1ccc(C)cc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
Cc1ccc(F)cc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cccc(Cl)c1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1cccc(NC(=O)Cn2c(C)csc2=O)c1C,test_scaffolds
Cc1ccc(Cl)cc1-n1cnc(=O)c2cccnc21,test_scaffolds
Cn1c(=NS(C)(=O)=O)nc(-c2ccccc2)c2ccccc21,test_scaffolds
O=C(CC(c1ccccc1)c1ccccc1)NCc1ccncc1,test_scaffolds
c1ccc(-n2cccc2Cn2nnc3ccccc32)cc1,test_scaffolds
CCn1nnc2cc(C(=O)OCC(=O)N3CCCCCC3)ccc21,test_scaffolds
Cc1cccc(C)c1NC(=O)COC(=O)CNC(=O)c1cccs1,test_scaffolds
CCOC(=O)COc1ccc(OC)c2c1C(=O)CCC2,test_scaffolds
COC(=O)CCC1CCc2c(OC)ccc(O)c2C1=O,test_scaffolds
CCC1(C(=O)OC)CCc2c(OC)ccc(OC)c2C1=O,test_scaffolds
COC(=O)C1CCc2c(OC)ccc(OC)c2C1=O,test_scaffolds
O=c1[nH]c(-c2ccc(F)c(F)c2)nc2ccccc12,test_scaffolds
Cc1ccc(OCCNC(=O)Oc2ccccc2)cc1,test_scaffolds
Cc1ccc(OCCNC(=O)c2cc3ccccc3oc2=O)cc1,test_scaffolds
Cc1ccccc1NC(=O)CC1Sc2ccc(Cl)cc2NC1=O,test_scaffolds
Cn1c(NCCc2ccccc2)nc2ccccc2c1=O,test_scaffolds
O=C(COc1ccc(Cl)cc1Cl)N1CCCC(CO)C1,test_scaffolds
CC(=O)c1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
COc1ccccc1OCc1nc2ccc(C)cc2[nH]1,test_scaffolds
Cc1cccc2cc(CN(C(=O)c3cccs3)C(C)C)c(=O)[nH]c12,test_scaffolds
CCCCCCc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,test_scaffolds
O=C(Nn1cc(F)c(=O)[nH]c1=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1ccc(OCC(=O)NCc2cccs2)c(C)c1,test_scaffolds
Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCc1cccs1,test_scaffolds
CC(=O)Nc1ccc(C(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
COc1ccccc1NC(=O)Nc1c(C)nn(C)c1C,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
CC(C)c1ccc(C(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
COc1ccccc1S(=O)(=O)Nc1ccc2cn[nH]c2c1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c(C)c1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1,test_scaffolds
O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccccc1,test_scaffolds
O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccccc1F,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1C,test_scaffolds
Cc1nc2ccccc2n1CC(O)COCc1ccccc1Cl,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1,test_scaffolds
O=S(=O)(Nc1ccc2cn[nH]c2c1)c1cccc(C(F)(F)F)c1,test_scaffolds
CC(=O)Nc1cc2ccc3ccccc3c2oc1=O,test_scaffolds
O=S(Cc1cc2c(cc1Br)OCO2)c1ccccc1,test_scaffolds
CC(C)OC(=O)c1ccc(CSc2n[nH]c(N)n2)o1,test_scaffolds
CCOC(=O)c1cccn1S(=O)(=O)c1ccccc1N,test_scaffolds
COC(=O)c1cccn1S(=O)(=O)c1ccccc1N,test_scaffolds
Cc1ccccc1-c1nnc(SC(C)C(=O)N2CCCC2)n1C,test_scaffolds
CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)C1CC1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2F)c1C,test_scaffolds
COCCNC(=O)CSc1nc(-c2ccccc2)cs1,test_scaffolds
O=C(COc1ccccc1F)NCC(=O)Nc1ccc(F)cc1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
O=C(CCSc1ccccc1)OCn1nnc2ccccc2c1=O,test_scaffolds
C=CCNC(=O)COC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
CCc1cccc(NC(=O)CSc2nnc(-c3ccco3)n2C)c1,test_scaffolds
Cn1c(SCC(=O)NCc2ccc(F)cc2)nnc1-c1ccco1,test_scaffolds
COc1ccc(OC)c(NC(=O)CCOc2ccccc2F)c1,test_scaffolds
Cc1ccc(-c2nnc(SCc3nnc(C)o3)o2)cc1,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2C)c(F)c1,test_scaffolds
O=C(COc1ccccc1Cl)NCC(=O)Nc1ccc(F)cc1,test_scaffolds
CC(NC(=O)CSc1nnc(-c2ccco2)n1C)c1cccs1,test_scaffolds
CC(=O)N1CCN(C(=O)CSc2nnc(-c3ccco3)n2C)CC1,test_scaffolds
CC1CCCCC1NC(=O)CSc1nnc(-c2ccco2)n1C,test_scaffolds
CC(Sc1nnc(-c2ccco2)n1C)C(=O)NCc1ccccc1,test_scaffolds
CC(Sc1nnc(-c2ccco2)n1C)C(=O)NC1CCCC1,test_scaffolds
COc1ccc(CCNC(=O)CSc2nncn2C)cc1,test_scaffolds
CC1CCC(NC(=O)CSc2nnc(-c3ccco3)n2C)CC1,test_scaffolds
CC(Sc1nnc(-c2ccco2)n1C)C(=O)Nc1ccc(F)cc1,test_scaffolds
CC(Sc1nnc(-c2ccco2)n1C)C(=O)NC1CCCCC1C,test_scaffolds
CN(Cc1ccccc1)C(=O)CSc1nnc(-c2ccco2)n1C,test_scaffolds
Cn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1ccco1,test_scaffolds
Cn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1ccco1,test_scaffolds
CN(Cc1cccs1)C(=O)CSc1nnc(-c2ccco2)n1C,test_scaffolds
CN(Cc1ccco1)C(=O)CSc1nnc(-c2ccco2)n1C,test_scaffolds
Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccco1,test_scaffolds
Cn1c(SCC(=O)NC2(C#N)CCCC2)nnc1-c1ccco1,test_scaffolds
CN(C(=O)CSc1nnc(-c2ccco2)n1C)C1CCCCC1,test_scaffolds
Cc1ccc(-c2nnc(SCC(=O)N3CC(C)OC(C)C3)o2)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C)cc2)c1C,test_scaffolds
Cc1cccc(OCc2cc(=O)n3ccsc3n2)c1,test_scaffolds
Cc1cccc(OCC(=O)NCC(=O)Nc2ccc(F)cc2)c1,test_scaffolds
Cc1ccccc1OCc1cc(=O)n2ccsc2n1,test_scaffolds
Cc1nnc(SCC(=O)NC2CC2)n1C1CCCCC1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc(F)cc2)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(F)cc2)c1C,test_scaffolds
Cc1ccc(-c2n[nH]c(SCC(=O)NCc3cccs3)n2)cc1,test_scaffolds
O=C(COc1ccc(F)cc1)NCC(=O)Nc1ccc(F)cc1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2)c1C,test_scaffolds
O=c1cc(COc2ccccc2)nc2sccn12,test_scaffolds
O=C1COc2ccc(C(=O)c3ccccc3C(=O)NC3CC3)cc2N1,test_scaffolds
CCCNc1ccc(S(=O)(=O)N2CCCC2)cc1N,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)C(C)Oc2ccc(C#N)cc2)c1C,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(C#N)cc1,test_scaffolds
O=C(OCc1cc(=O)n2ccsc2n1)c1c(F)cccc1Cl,test_scaffolds
COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
N#CCOC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
O=C(NCCOc1cccc2ccccc12)C1COc2ccccc2O1,test_scaffolds
CCc1c(C)nc(SCC(=O)N2CCCCCC2)[nH]c1=O,test_scaffolds
COc1ccccc1C(=O)CSc1nnc2n(N)cnn12,test_scaffolds
CC(Sc1nc(-c2ccco2)cc(C(F)(F)F)n1)C(N)=O,test_scaffolds
C=CCc1c(O)c2c(c3oc(=O)cc(C)c13)CC(C)O2,test_scaffolds
Cc1ccnc2nc(C(=O)NC34CC5CC(CC(C5)C3)C4)nn12,test_scaffolds
COc1ccccc1-n1cnnc1SCC(=O)NCC1CCCO1,test_scaffolds
O=C1CCCCC1Sc1nnc(-c2ccco2)n1-c1ccccc1,test_scaffolds
c1ccc(OCCSc2ncnc3nc[nH]c23)cc1,test_scaffolds
O=C(c1ccc(Cl)cc1Cl)n1cnc2c(=O)[nH]c(=O)[nH]c21,test_scaffolds
Cc1cc(C)n2nc(C(=O)NC34CC5CC(CC(C5)C3)C4)nc2n1,test_scaffolds
CN(C)S(=O)(=O)c1cccc(NC(=O)CCOc2ccccc2)c1,test_scaffolds
O=C(COC(=O)c1cccc(Br)c1)NCc1ccco1,test_scaffolds
Cc1ccc(C)c(-n2cnnc2SCC(=O)Nc2cc(C)on2)c1,test_scaffolds
Cn1ccnc1Sc1cc(C(=O)Nc2nccs2)c(N)cc1F,test_scaffolds
Cc1cc(-c2cccs2)c2c(N)c(C#N)sc2n1,test_scaffolds
O=C(CC1CC2CCC1C2)Nc1nc(-c2ccccn2)cs1,test_scaffolds
N#Cc1c(O)sc(=O)c(C#N)c1-c1ccc(Cl)cc1,test_scaffolds
O=c1[nH]c(=O)c2ncn(S(=O)(=O)c3cccc4cccnc34)c2[nH]1,test_scaffolds
CN(CC(=O)Nc1sccc1C#N)c1ccccc1,test_scaffolds
O=C(COC(=O)c1ccc2c(c1)OCO2)NCCc1ccccc1,test_scaffolds
CC(=O)Oc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1,test_scaffolds
CC(=O)Oc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1,test_scaffolds
O=C(Nc1cc(Cl)cc(Cl)c1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
O=C(NCCc1c[nH]c2ccccc12)c1n[nH]c2ccccc12,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1n[nH]c2ccccc12,test_scaffolds
N#CC1c2ccccc2C=CN1C(=O)c1c(F)cccc1F,test_scaffolds
O=C(Oc1ccc(Cl)c2ccccc12)N1CCOCC1,test_scaffolds
CCOc1ccc(C(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
COCCCn1c(O)c(C=C2C=Nc3ccccc32)sc1=O,test_scaffolds
CC(C)C(=O)Nc1nc(-c2ccc(F)cc2F)cs1,test_scaffolds
CCC(Sc1n[nH]c(N)n1)C(=O)Nc1ccccc1C#N,test_scaffolds
COC(=O)c1c(NC(=O)CC(C)C)sc2c1CCC2,test_scaffolds
CCS(=O)(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccnc2)n1,test_scaffolds
COc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1Cl,test_scaffolds
COc1ccccc1NC(=O)CSc1nc(-c2ccncc2)n[nH]1,test_scaffolds
CCc1ccc(OCC(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
CCc1ccc(OCC(=O)Nc2nnc(CC)s2)cc1,test_scaffolds
CCc1nnc(NC(=O)COc2ccccc2OC)s1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cnn3cccnc23)c1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1,test_scaffolds
COc1cccc(OC)c1C(=O)Nc1nncs1,test_scaffolds
COc1ccccc1CC(=O)NCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
Cc1c(NCc2c[nH]c3ccccc23)c(=O)n(-c2ccccc2)n1C,test_scaffolds
Cc1cc(C)c2c(c1C)S(=O)(=O)C1C=CC=CC1C2,test_scaffolds
NS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
CCCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)n[nH]c1=O,test_scaffolds
CCCn1c(C)cc(C(=O)CSc2ncn[nH]2)c1C,test_scaffolds
COc1ccc(CCCC(=O)Nc2nc(C)cs2)cc1C,test_scaffolds
Cc1cc(C)nc(NC2=NS(=O)(=O)c3ccccc3N2C)n1,test_scaffolds
Cc1cc(C)c(-c2cc(C(=O)NCc3ccccc3)[nH]n2)c(O)c1,test_scaffolds
Cc1ccc(CNC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1,test_scaffolds
O=C(c1cc(-c2ccccc2)n[nH]1)N1CCOCC1,test_scaffolds
Cc1ccc(S(=O)(=O)n2nnc3cc(C)ccc32)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)C(C)N2c3ccccc3CC2C)c1C,test_scaffolds
COc1ccc2[nH]c3c(=O)n(-c4ccccc4)ncc3c2c1,test_scaffolds
COc1ccc(NC(C)=O)cc1S(=O)(=O)NCC1CCCCC1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)NCC2CCCCC2)c1,test_scaffolds
Nc1ccc(-c2nn3c(Cc4ccccc4)nnc3s2)cc1,test_scaffolds
COc1cccc(COCC(O)Cn2cnc3cc(C)c(C)cc32)c1,test_scaffolds
Cc1cccnc1NC(=O)CCCCC(=O)Nc1ncccc1C,test_scaffolds
COc1ccc(OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
O=C(C1CCCO1)N1CCN(c2ccc(Cl)cc2)CC1,test_scaffolds
O=C(c1ccncc1)N1CCN(c2ccc(Cl)cc2)CC1,test_scaffolds
O=C(Nc1ccncc1)c1cccc(C(=O)Nc2ccncc2)n1,test_scaffolds
O=S(=O)(Nc1ccc(Br)cn1)N1CCCCC1,test_scaffolds
O=C(C1CCCO1)N1CCN(c2ccccc2F)CC1,test_scaffolds
O=C(c1ccncc1)N1CCN(c2ccccc2F)CC1,test_scaffolds
O=C(NCc1cccs1)C1CC(=O)N(Cc2ccccc2)C1,test_scaffolds
O=C(CCNS(=O)(=O)c1ccccc1F)NC1CCCCCC1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)cc1,test_scaffolds
COc1ccc(NC(=O)CCOc2ccc(C)cc2)cc1OC,test_scaffolds
Cc1csc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1,test_scaffolds
O=C(C1CCCO1)N1CCN(C(=O)C2(c3ccccc3)CC2)CC1,test_scaffolds
O=C(CCc1nc2ccccc2s1)N1CCc2ccccc2C1,test_scaffolds
O=C(c1ccccc1)N1CCN(c2ncnc3sccc23)CC1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CCOc1ccccc1OC,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccccc1F,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(F)cc1F,test_scaffolds
COc1ccc(NC(=O)c2ccc(NC(=O)c3ccno3)cc2)cc1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)N=c3sccn3C)cc2)n1,test_scaffolds
CCOc1ccc(C(=O)CCC(=O)N2CCNC(=O)C2)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)CCc2c(C)noc2C)c(C)c1,test_scaffolds
CC(C)NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,test_scaffolds
O=C1CN(C(=O)c2ccc3ccccc3n2)CCN1,test_scaffolds
O=C(CN1CCCCCC1=O)NCCc1ccc2c(c1)OCCO2,test_scaffolds
NC(=O)C1CCN(C(=O)CCC(=O)c2cccs2)CC1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(Cl)cc1F,test_scaffolds
Cc1ccc(OCCC(=O)Nc2cccc(C#N)c2)cc1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(F)cc1,test_scaffolds
CCOc1ccc(CN(C)C(=O)C(C)NC(=O)c2ccco2)cc1,test_scaffolds
Cc1nnc(NC(=O)CCCc2nc3ccccc3s2)o1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC2)ccc1Br,test_scaffolds
O=C(Cc1cccc(F)c1)NCc1ccc(Cl)cc1,test_scaffolds
COc1ccc(C(=O)Nc2nc3ccccc3[nH]2)c(OC)c1,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cc2)nc1=O,test_scaffolds
Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1C,test_scaffolds
Cc1ccc(NC(=O)c2cnn3cccnc23)cc1Cl,test_scaffolds
Cc1ccc2c(c1)nnn2S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
Cc1cccc(NC(=O)c2cnn3cccnc23)c1,test_scaffolds
Cc1ccccc1NC(=O)c1cnn2cccnc12,test_scaffolds
Cc1ccccc1OCC(=O)Nc1nnc(C(C)C)s1,test_scaffolds
COC(=O)CSc1nnc(Cc2ccccc2)n1C,test_scaffolds
Nc1c(Cl)cc(S(=O)(=O)N2CCCC2)cc1Cl,test_scaffolds
Fc1ccc(Cn2nnc(-c3ccc4c(c3)OCO4)n2)cc1,test_scaffolds
NC(=O)C(CCC(=O)c1ccccc1)S(=O)(=O)c1ccccc1,test_scaffolds
O=S(=O)(c1ccccc1)N1CCCC1c1nc2ccccc2s1,test_scaffolds
O=S(=O)(c1ccccc1)n1nnc2cc(Cl)ccc21,test_scaffolds
Fc1cccc(CSc2nnnn2-c2ccccc2)c1,test_scaffolds
Fc1cc2c(-c3nnnn3-c3ccccc3)c[nH]c2cc1Cl,test_scaffolds
Clc1cccc2c(-c3nnnn3-c3ccccc3)c[nH]c12,test_scaffolds
O=C(Cc1ccc(Cl)cc1)Cn1nnc2ccccc21,test_scaffolds
O=C(Cc1ccc(Br)cc1)Nc1ncccn1,test_scaffolds
O=C(Nc1cc(Cl)ccc1Cl)c1cnn2cccnc12,test_scaffolds
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnn2cccnc12,test_scaffolds
O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cnn2cccnc12,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(OC)cc2)c(C)s1,test_scaffolds
CCCC(=O)Nc1nc(-c2ccccc2)c(C)s1,test_scaffolds
CCCCC(=O)Nc1sc2c(c1C(=O)OC)CCC2,test_scaffolds
CCCNC(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
CCCNC(=O)Nc1sc2c(c1C(=O)OCC)CCC2,test_scaffolds
CCOC(=O)CNC(=O)C1CC(c2ccccc2OC)OC1=O,test_scaffolds
CCOC(=O)NC(c1ccccc1F)C1CCCCC1=O,test_scaffolds
CCC1CCCCN1C(=O)COc1ccccc1OC,test_scaffolds
N#CCCC1(CCC#N)CCc2ccccc2C1=O,test_scaffolds
CCn1c(=O)c(C)cn(C2CC(O)C(CO)O2)c1=O,test_scaffolds
CCOC(=O)c1csc(-n2[nH]c(C(F)(F)F)cc2=O)n1,test_scaffolds
CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1NCCCO,test_scaffolds
CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1NCCO,test_scaffolds
CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1NCCCO,test_scaffolds
CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1NCCO,test_scaffolds
CCOc1ccccc1C(=O)NCC(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1,test_scaffolds
CCOC(=O)c1cnc2ccc(Br)cc2c1NCCO,test_scaffolds
CCOC(=O)c1cnc2ccc(OC)cc2c1NCCO,test_scaffolds
CC(Sc1nncn1-c1ccccc1)C(=O)NCC1CCCCC1,test_scaffolds
COc1ccc(CNC(=O)Cc2c[nH]c3ccccc23)cc1OC,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cc(F)ccc1C,test_scaffolds
COc1ccc(C(=O)CSc2n[nH]c(N)n2)cc1OC,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
CC(Oc1ccccc1)C(=O)OCc1nnc(-c2ccccc2)o1,test_scaffolds
CC(=O)OC(C(=O)Nc1nc(C)cc(C)n1)c1ccccc1,test_scaffolds
Cc1ccc(NC(=O)c2ccco2)c(NC(=O)c2ccccc2F)c1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)C(C)Oc2ccccc2OC)c1C,test_scaffolds
COc1ccccc1OCC(=O)NCC(=O)Nc1ccc(F)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2cccc(F)c2)c1C,test_scaffolds
Cc1ccc(NC(=O)COC(=O)c2sccc2C)c(F)c1,test_scaffolds
O=C(COC(=O)c1csc2c1CCCC2)NCc1cccs1,test_scaffolds
Cc1ccc(NC(=O)CSc2nc(-c3ccco3)n[nH]2)cc1,test_scaffolds
O=C(OCn1nnc2ccccc2c1=O)c1csc2c1CCCC2,test_scaffolds
CN(C)C(=O)COC(=O)CSc1nc2ccccc2o1,test_scaffolds
CC(OC(=O)CSc1nc2ccccc2o1)C(N)=O,test_scaffolds
CC1CCN(C(=O)COC(=O)CSc2nc3ccccc3o2)CC1,test_scaffolds
CCCCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O,test_scaffolds
Nc1nc(N)c2c(n1)CCC(Cc1ccccc1)C2,test_scaffolds
Cc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C#N)cc2)s1,test_scaffolds
COC(=O)c1ccc(NC(=O)COC(=O)c2ccc(C)s2)cc1,test_scaffolds
OC1C2OC3(CCCCC3)OC2C(O)C2OC3(CCCCC3)OC12,test_scaffolds
C=CCNc1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
C=CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(CNC(=O)C2CC2)c(C(C)(C)C)c1,test_scaffolds
O=C(NCc1ccccn1)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1cc(C)nc(SCC(=O)N2CCC(C)CC2)n1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(C(F)(F)F)cc2)no1,test_scaffolds
Cc1nnc(SCc2cn3ccccc3n2)n1Cc1ccccc1,test_scaffolds
Cc1ccc2nc(CSc3nnc(-c4ccoc4C)o3)cn2c1,test_scaffolds
Cc1occc1-c1nnc(SCc2cn3cccc(C)c3n2)o1,test_scaffolds
Cc1occc1-c1nnc(SCc2cn3ccccc3n2)o1,test_scaffolds
CCc1cccc(NC(=O)COC(=O)c2cn3c(C)cccc3n2)c1,test_scaffolds
CCCn1c(SCc2cn3ccccc3n2)n[nH]c1=O,test_scaffolds
O=S(=O)(c1ccc(Cl)cc1)N1CCn2c(nc3ccccc32)C1,test_scaffolds
O=S1(=O)N=C(NCc2ccccn2)c2ccccc21,test_scaffolds
COC(=O)c1cc(NC(=O)Cn2ccc3ccccc32)ccc1Cl,test_scaffolds
COc1ccccc1NC1CCN(C(=O)c2cccnc2)CC1,test_scaffolds
COc1cccc2c(=O)c(C(=O)N3CCOCC3)c[nH]c12,test_scaffolds
Cc1nnc(SCC(=O)NCCc2ccc(F)cc2)n1N,test_scaffolds
Cc1nnc(SC(C)C(=O)NCCC2=CCCCC2)n1N,test_scaffolds
CC(=O)c1ccc(NC(=O)C(C)Sc2nnc(C)c(=O)n2N)cc1,test_scaffolds
CCc1ccc(NC(=O)C(C)Sc2nnc(C)c(=O)n2N)cc1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CSc1nnc(C)c(=O)n1N,test_scaffolds
CC(=O)c1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N,test_scaffolds
CCc1cccc(C)c1NC(=O)CSc1nnc(C)c(=O)n1N,test_scaffolds
Cc1nnc(SC(C)C(=O)Nc2ccccc2)n(N)c1=O,test_scaffolds
Cc1nnc(SC(C)C(=O)Nc2ccc(F)cc2)n(N)c1=O,test_scaffolds
Cc1cccc(C)c1NC(=O)CSc1nnc(C)c(=O)n1N,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CSc1nnc(C)c(=O)n1N,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccc(C(C)(C)C)cc2)n(N)c1=O,test_scaffolds
Cc1nnc(SCC(=O)Nc2cccc(C#N)c2)n(N)c1=O,test_scaffolds
Cc1cc(C)cc(NC(=O)CSc2nnc(C)c(=O)n2N)c1,test_scaffolds
CCc1cccc(CC)c1NC(=O)CSc1nnc(C)c(=O)n1N,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccccc2C(C)C)n(N)c1=O,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccc(F)c(F)c2F)n(N)c1=O,test_scaffolds
COC(=O)c1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N,test_scaffolds
O=C(CSc1nc(-c2ccncc2)n[nH]1)Nc1ccc(F)cc1,test_scaffolds
O=C(CSc1nc(-c2ccco2)n[nH]1)Nc1ccccc1Cl,test_scaffolds
O=C(CSc1nc(-c2ccncc2)n[nH]1)Nc1ccccc1Cl,test_scaffolds
COc1c2c(cc3occ(-c4ccc(O)cc4)c(=O)c13)OCO2,test_scaffolds
c1ccc(CCc2n[nH]c(-c3cccnc3)n2)cc1,test_scaffolds
O=c1cc(COc2ccccc2Br)nc2sccn12,test_scaffolds
Nc1c(C=C2C=Nc3ccccc32)c(=O)nc2scnn12,test_scaffolds
CNC(=O)COC(=O)c1ccc(-c2ccc(Cl)cc2)s1,test_scaffolds
c1cncc(-c2nc(COc3cccc4ccccc34)n[nH]2)c1,test_scaffolds
NC(=O)COC(=O)c1ccc(-c2ccc(Cl)cc2)s1,test_scaffolds
Cc1ccc(OCCCSc2n[nH]c(N)n2)cc1,test_scaffolds
CCC(=O)OC(C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
CCC(=O)OCc1cc(=O)oc2ccc3ccccc3c12,test_scaffolds
CS(=O)(=O)c1ccccc1C(=O)Nc1nc2ccccc2[nH]1,test_scaffolds
CC(=O)c1ccc(OC(=O)c2ccc(C#N)cc2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cnc3sccn3c2=O)c1,test_scaffolds
CCOC(=O)C1=C(CSc2nc3ccccc3[nH]2)NC(=O)NC1C,test_scaffolds
COc1ccccc1OCC(=O)OCc1nc2ccccc2s1,test_scaffolds
Cc1ccc(C(=O)NC(C(N)=O)c2nnc(C)o2)cc1,test_scaffolds
CC1CC(O)CCC1NC(=O)Nc1ccc(O)cc1,test_scaffolds
CC1(CO)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3,test_scaffolds
CC1(C)Cc2cccc(OCC(=O)OCC(=O)NC3CCCC3)c2O1,test_scaffolds
COc1ccc(C)cc1-n1nnnc1SC1CCCCC1=O,test_scaffolds
Cc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)n1C,test_scaffolds
c1ccc(-c2nnc(CSc3nc(-c4cccs4)n[nH]3)o2)cc1,test_scaffolds
CC(Sc1nc(-c2cccs2)n[nH]1)C(=O)NC1CCCC1,test_scaffolds
N#CCCSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CC(Sc1nc2ccccc2[nH]1)C(=O)NCc1ccccc1,test_scaffolds
CC(C)Oc1cccc(Nc2ccncc2S(N)(=O)=O)c1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)NCCc1ccccc1,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)n1,test_scaffolds
Nc1ccc2nc(NC(=O)c3ccco3)sc2c1,test_scaffolds
O=C(NCc1ccccn1)c1cccc(-c2cccs2)c1,test_scaffolds
CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
CCOC(=O)c1c(NC(=O)CC#N)sc2c1CCC2,test_scaffolds
CCOC(=O)c1c(NC(=O)CC(C)C)sc2c1CCC2,test_scaffolds
CC1=C(C(=O)OCC(C)C)C(c2ccsc2)NC(=O)N1,test_scaffolds
CCCCCC(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1,test_scaffolds
CCC(=O)Nc1ccc(C2=Nn3c(nnc3C(C)C)SC2)cc1,test_scaffolds
CC(C#N)(NC(=O)COC(=O)C1COc2ccccc2O1)C1CC1,test_scaffolds
O=S(=O)(Nc1ncccc1OCc1ccccc1)c1ccccc1,test_scaffolds
Cn1c(-c2ccc(S(N)(=O)=O)cc2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
Cc1cc(C)n2nc(C(=O)OCc3ccc(F)cc3)nc2n1,test_scaffolds
Cc1cccc(COC(=O)c2nc3nc(C)cc(C)n3n2)c1,test_scaffolds
O=C(CSc1nc(-c2ccco2)n[nH]1)Nc1cccc(Cl)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)COC(=O)C1CC1,test_scaffolds
O=C(COC(=O)C1CC1)Nc1ccccc1C(=O)Nc1ccccc1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)C1CC1,test_scaffolds
Cc1cc(Br)ccc1NC(=O)COC(=O)C1CC1,test_scaffolds
O=C(COC(=O)C1CC1)Nc1ccc(Br)cc1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)C2CC2)cc1Cl,test_scaffolds
COc1ccc(-n2nnnc2SCc2ccc(F)cc2)cc1,test_scaffolds
Cc1cc(C)c(C(=O)CSc2ncn[nH]2)cc1C,test_scaffolds
Cc1cc(C)c(C(=O)CSc2n[nH]c(N)n2)cc1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(OC)cc2)c1C,test_scaffolds
COc1ccc(OCC(=O)NCC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
O=c1cc(C(F)(F)F)[nH]n1-c1nc(-c2ccccc2)cs1,test_scaffolds
CC(C)NC(=O)COC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
CC(OC(=O)C1(c2ccc(F)cc2)CCCC1)C(N)=O,test_scaffolds
NC(=O)COC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
Cn1cnnc1SCC(=O)NCCC1=CCCCC1,test_scaffolds
CCOC(=O)C1=C(CSc2nncn2C)NC(=O)NC1CC,test_scaffolds
CC(=O)C(Cc1ccccc1)NC(=O)CSc1nncn1C,test_scaffolds
CC(=O)Nc1ccccc1OCC(=O)NC(C)c1cccs1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccccc2NC(C)=O)CC1,test_scaffolds
CC(=O)Nc1ccccc1OCC(=O)N1CCCCC1,test_scaffolds
CC(=O)Nc1ccccc1OCC(=O)N1C(C)CCCC1C,test_scaffolds
COC(=O)C(O)(c1ccc2ncccc2c1)C(F)(F)F,test_scaffolds
CC(=O)c1sc(SC(=O)OCc2ccccc2)nc1C,test_scaffolds
COC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C,test_scaffolds
O=C(CCC(=O)c1cccs1)OC1CCOC1=O,test_scaffolds
OCCN(Cc1ccccc1)c1ncnc2c1oc1ccccc12,test_scaffolds
COCCN1C(=O)C2=C(CCCC2)C1c1cn(C)c2ccccc12,test_scaffolds
O=C(CCSc1ccccn1)N1CCCCCC1,test_scaffolds
CCc1ccc(OCCCSc2n[nH]c(N)n2)cc1,test_scaffolds
Cc1ccc(C)c(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1,test_scaffolds
Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(Cl)cc1)c(=O)n2C,test_scaffolds
Cn1cnc2c1c(=O)n(CC(=O)Nc1cccc(F)c1)c(=O)n2C,test_scaffolds
CC1Cc2ccccc2N1S(=O)(=O)c1cccc(F)c1,test_scaffolds
N#Cc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1cccc(OC(F)F)c1,test_scaffolds
Cc1cc(C)cc(C(=O)Nc2nc3ccccc3[nH]2)c1,test_scaffolds
O=C(Nc1nc2c(s1)CCCC2)c1cc(=O)[nH]c2ccccc12,test_scaffolds
Cc1nc2ncnn2c(C)c1CCC(=O)OCc1ccc(C#N)cc1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccccc1Cl,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cccc(Cl)c1,test_scaffolds
COc1ccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)cc1,test_scaffolds
NC(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1,test_scaffolds
Cc1cc(C(=O)OCC(=O)Nc2ccc(Cl)cn2)no1,test_scaffolds
COc1ccccc1N1CC(C(=O)NCc2ccc(C)n2C)CC1=O,test_scaffolds
COCCNc1nc(-c2cccc(OC)c2)cs1,test_scaffolds
CC(OC(=O)C1CC1)C(=O)Nc1cccc(C#N)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COC(=O)C1CC1,test_scaffolds
O=C(COC(=O)C1CC1)Nc1c(Cl)cccc1C(F)(F)F,test_scaffolds
Cc1csc2nc(COC(=O)c3ccccc3F)cc(=O)n12,test_scaffolds
COc1ccc(NC(=O)CCOc2ccccc2OC)cc1Cl,test_scaffolds
COc1ccccc1OC(=O)c1ccc(C#N)cc1,test_scaffolds
CC(=O)Nc1ccccc1OCc1cc(=O)n2ccsc2n1,test_scaffolds
CC(=O)Nc1ccccc1OCC(=O)NCc1cccs1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2cc(C)cc(C)c2)CC1=O,test_scaffolds
CC(=O)Nc1ccccc1OCC(=O)N1CCCC(C)C1,test_scaffolds
CC(=O)Nc1ccccc1OCC(=O)N1CCC(C)CC1,test_scaffolds
Cc1noc(C)c1COc1ccc(CC(=O)NCc2ccco2)cc1,test_scaffolds
CCC(C)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1,test_scaffolds
CCN(C(=O)CSc1n[nH]c(N)n1)c1ccc(F)cc1,test_scaffolds
CC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)NC1CCCC1,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
COc1cccc(CNC(=O)Cn2cnc3ccccc3c2=O)c1,test_scaffolds
Cc1ccccc1CN(C)C(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
COc1ccccc1CN(C)C(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
CC(NC(=O)Cn1cnc2ccccc2c1=O)c1cccc(Cl)c1,test_scaffolds
CC(NC(=O)Cn1cnc2ccccc2c1=O)c1ccc(F)cc1F,test_scaffolds
O=C(Cn1cnc2c(Cl)cc(Cl)cc2c1=O)NC1CCCC1,test_scaffolds
O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NC1CC1,test_scaffolds
CC1CCc2c(sc3ncn(CC(=O)NC4CC4)c(=O)c23)C1,test_scaffolds
O=C(c1c[nH]c2ccc(F)cc2c1=O)N1CCOCC1,test_scaffolds
Cc1ccc(C(=O)CSc2n[nH]c(N)n2)cc1C,test_scaffolds
COC(=O)c1ccc(CSc2n[nH]c(N)n2)o1,test_scaffolds
COc1ccc(OCCCSc2n[nH]c(N)n2)cc1,test_scaffolds
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2F)cc1Br,test_scaffolds
O=c1ccn(C2CC(O)C(CO)O2)c(=O)n1CCO,test_scaffolds
O=C1c2c(O)cc(O)cc2OC1(O)Cc1ccc(O)cc1,test_scaffolds
CC(C)(C)c1nnc(SCC(=O)NCCc2ccccc2)n1N,test_scaffolds
COC(=O)c1ccc(CSc2nnc3n2CCCCC3)o1,test_scaffolds
CC(Sc1nnc2n1CCCCC2)C(=O)NC1CC1,test_scaffolds
CC(Sc1nnc2n1CCCCC2)C(=O)NCC1CCCCC1,test_scaffolds
O=C(CSc1nnc2n1CCCCC2)NCC1CCCCC1,test_scaffolds
O=C(CSc1nnc2n1CCCCC2)c1cc2ccccc2o1,test_scaffolds
CC(C)C(C)NC(=O)CSc1nnc(-c2cccnc2)o1,test_scaffolds
CC(C)NC(=O)CSc1nnc(-c2cccnc2)o1,test_scaffolds
CCCCNC(=O)CSc1nnc(-c2cccnc2)o1,test_scaffolds
CC(C#N)(NC(=O)CSc1nnc(-c2cccnc2)o1)C1CC1,test_scaffolds
Cc1cc(NC(=O)CSc2nc3ccccc3n2C(C)C)no1,test_scaffolds
Cc1ccc(-n2cnnc2SCC(=O)Nc2cc(C)on2)c(C)c1,test_scaffolds
c1ccc(Cn2c(NCc3ccccn3)nc3ccccc32)cc1,test_scaffolds
O=C(Cn1cnc2sc3c(c2c1=O)CCC3)NCc1ccco1,test_scaffolds
CN(C(=O)Cn1cnc2sc3c(c2c1=O)CCC3)C1CCCCC1,test_scaffolds
CC1CCCCC1NC(=O)Cn1cnc2sc3c(c2c1=O)CCC3,test_scaffolds
COc1ccc(C(=O)OCC(=O)NCc2ccco2)c(F)c1,test_scaffolds
COc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)c(F)c1,test_scaffolds
COc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)c(F)c1,test_scaffolds
N#Cc1ccc(COC(=O)c2ccc(CN3CCCC3=O)cc2)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2c[nH]c3ccccc23)c1C,test_scaffolds
c1ccc(-c2noc(CSc3nnc4ccccn34)n2)cc1,test_scaffolds
Cc1ccc2nc(CSc3ncnc4sccc34)cc(=O)n2c1,test_scaffolds
CC(Sc1ncnc2sccc12)C(=O)Nc1ccccc1F,test_scaffolds
CC(Sc1ncnc2sccc12)C(=O)Nc1cccc(C#N)c1,test_scaffolds
CC(Sc1ncnc2sccc12)C(=O)Nc1ccccc1C#N,test_scaffolds
CCC1CCCCN1C(=O)c1ccc2c(c1)OCO2,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(N)cc2)no1,test_scaffolds
CCc1ccccc1NC(=O)CN(C)C(=O)COc1ccccc1F,test_scaffolds
N#Cc1ccc(OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccco1,test_scaffolds
CCOc1cc(C#N)ccc1OCC(=O)N1CCC(C)CC1,test_scaffolds
CCOc1cc(C#N)ccc1OCC(=O)N1CCCCC1C,test_scaffolds
CCOc1cc(C#N)ccc1OCC(=O)NCc1cccs1,test_scaffolds
COc1cc(C#N)cc(Cl)c1OCC(=O)N1CCCCC1,test_scaffolds
NC(=O)c1ccc(OCCOc2ccccc2F)cc1,test_scaffolds
NC(=O)c1ccc(OCCOc2ccccc2Cl)cc1,test_scaffolds
Cc1ccc(OCCOc2ccc(C(N)=O)cc2)cc1,test_scaffolds
Cc1ccccc1OCCOc1ccc(C(N)=O)cc1,test_scaffolds
NC(=O)c1ccc(OCCOc2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(OCCOc2ccc(C(N)=O)cc2)cc1,test_scaffolds
NC(=O)c1ccc(OCCOc2ccccc2)cc1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)c(OC)c1,test_scaffolds
NC(=O)c1cc(Cl)ccc1OCC(=O)NCc1cccs1,test_scaffolds
CC(C)(C)NC(=O)COc1cccc2cccnc12,test_scaffolds
CCCCNC(=O)COc1cccc2cccnc12,test_scaffolds
CC(C)C(C)NC(=O)COc1cccc2cccnc12,test_scaffolds
COc1ccc(CCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1,test_scaffolds
N#Cc1cccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)c1,test_scaffolds
O=C(COc1ccc2c(c1)OCO2)NCc1ccc(Cl)cc1,test_scaffolds
COc1ccccc1CNC(=O)COc1ccc2c(c1)OCO2,test_scaffolds
O=C(COc1ccc2c(c1)OCO2)NCc1ccccc1Cl,test_scaffolds
O=C(COc1ccc2c(c1)OCO2)NCc1ccccc1,test_scaffolds
O=C(COc1ccc2c(c1)OCO2)N1CCCc2ccccc21,test_scaffolds
CC(NC(=O)COc1ccc2c(c1)OCO2)c1ccccc1,test_scaffolds
COc1ccc(CNC(=O)COc2ccc3c(c2)OCO3)cc1,test_scaffolds
O=C(COc1ccc2c(c1)OCO2)NCc1ccc(F)cc1,test_scaffolds
O=C(COc1ccc2c(c1)OCO2)NCc1cccc(Cl)c1,test_scaffolds
Cc1cccc(C)c1OCCCSc1n[nH]c(N)n1,test_scaffolds
Nc1nc(SCC(=O)c2ccc(O)cc2O)n[nH]1,test_scaffolds
Nc1nc(SCCCOc2ccc(Cl)cc2)n[nH]1,test_scaffolds
Nc1nc(SCCCOc2ccccc2)n[nH]1,test_scaffolds
O=C(NCc1ccccn1)c1ccccc1CCc1ccccc1,test_scaffolds
O=C(CCc1nc(-c2ccccc2)no1)NCc1cccnc1,test_scaffolds
Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O,test_scaffolds
CCNC(=O)CCSc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
CCc1nnc(SCCC(=O)N2CCOCC2)o1,test_scaffolds
CCc1nnc2n1N=C(c1ccc(C)cc1)CS2,test_scaffolds
CCOc1ccc(C2=Nn3c(CC)nnc3SC2)cc1,test_scaffolds
CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccoc1C,test_scaffolds
COC(=O)c1ccc(COC(=O)c2cccnc2)cc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
COCCN(C(=O)C1CCCCC1)c1nnc(-c2cccnc2)s1,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc2nccc(C)c2c1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cc(Cl)ccc1Cl,test_scaffolds
CC(=O)c1ccc(OC(=O)COc2cccc3c2OC(C)(C)C3)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Oc2ccc(C)cc2)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2nn(C)c(=O)c3ccccc23)cc1,test_scaffolds
CC(C#N)OC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
Nn1c(SCC(=O)NCCC2=CCCCC2)nnc1C(F)(F)F,test_scaffolds
CC(=O)Oc1ccc(C=Cc2n[nH]c(-c3ccccc3O)n2)cc1,test_scaffolds
CCOc1ccccc1NC(=O)CSc1nc2ncccc2[nH]1,test_scaffolds
OCCCc1nc2ccc(-c3nc4ccccc4o3)cc2[nH]1,test_scaffolds
CC(=O)c1cccc(OCC(=O)OCc2nc3ccccc3s2)c1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)C(CC)Oc2ccccc2)C1,test_scaffolds
CCc1ccc(NC(=O)C(C)Sc2n[nH]c(N)n2)cc1,test_scaffolds
CNC(=O)CCSc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
COc1ccc(C=Cc2n[nH]c(-c3ccccc3O)n2)cc1O,test_scaffolds
CCOC(=O)C1=C(CSc2nnc3ccccn23)NC(=O)NC1C,test_scaffolds
CC(C)c1ccccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
Cc1cc(C)n2c(SCC(=O)N3CC(C)OC(C)C3)nnc2n1,test_scaffolds
CCCCc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
Cc1oc2ccc(O)cc2c1C(=O)Nc1ccccc1,test_scaffolds
CC(NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(F)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2)c1,test_scaffolds
COc1cccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2)c1,test_scaffolds
CCN(C(=O)CSc1n[nH]c(N)n1)c1ccccc1,test_scaffolds
COCCNC(=O)c1cc2c(ccc3ccccc32)oc1=O,test_scaffolds
COc1ccc(-c2csc(NC(=O)CC#N)n2)cc1,test_scaffolds
COc1ccc(-c2nc(NC(C)=O)sc2C)cc1,test_scaffolds
CC(=O)Nc1ccc(-n2nncc2-c2ccco2)cc1,test_scaffolds
COc1cc(NC(=O)CSc2nc3ncccc3[nH]2)cc(OC)c1,test_scaffolds
Cn1c(=O)c2[nH]c(-c3ccc(N)cc3O)nc2n(C)c1=O,test_scaffolds
Cc1noc2ncnc(Oc3ccc4ccccc4c3)c12,test_scaffolds
Cc1noc2ncnc(Oc3cccc(C(F)(F)F)c3)c12,test_scaffolds
CC1CCC(NC(=O)Nc2ccccc2F)CC1,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)o2)cc1,test_scaffolds
Cc1ccc(-c2csc(SCC(=O)N(C)C)n2)cc1,test_scaffolds
Cc1ccc(-c2csc(SCC(=O)Nc3nncs3)n2)cc1,test_scaffolds
Cc1ccc(-c2nc(CNC(=O)c3ccccc3)no2)cc1,test_scaffolds
Cc1ccc(-c2nc(CNC(=O)c3ccccc3C)no2)cc1,test_scaffolds
CCNC(=O)CCSc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1ccc2oc(-c3cccc(NC(=O)c4cnccn4)c3)nc2c1,test_scaffolds
CCOc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,test_scaffolds
Cc1ccccc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1,test_scaffolds
O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccccc1Cl,test_scaffolds
N#Cc1cccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1,test_scaffolds
N#Cc1ccc(OC(=O)c2ccc(F)cc2F)cc1,test_scaffolds
COc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1OC,test_scaffolds
Cc1ccc(S(=O)(=O)NC(=O)NCc2ccccc2Cl)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)n2nnc3cc(Cl)ccc32)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCOc2cc(C)ccc2C)c1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)CC#N)n2)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1C,test_scaffolds
Cc1ccc(Cl)cc1S(=O)(=O)n1nnc2ccccc21,test_scaffolds
Cc1cccc(C(=O)Nc2nnc(CC#N)s2)c1,test_scaffolds
COc1ccccc1OCC(=O)Nc1nc(-c2cccs2)cs1,test_scaffolds
O=C(COc1ccccc1F)Nc1nc(-c2cccs2)cs1,test_scaffolds
N#Cc1ccc(OCC(=O)Nc2nc(-c3cccs3)cs2)cc1,test_scaffolds
COc1ccc(-c2nc(NC(=O)CCNC(C)=O)sc2C)cc1,test_scaffolds
Cc1cc(=O)oc2cc(OCC(=O)NC(C)c3ccccc3)ccc12,test_scaffolds
Cc1cccc(Oc2ncnc3onc(C)c23)c1C,test_scaffolds
Cc1cccc(C)c1OCC(=O)N1CCC(C)CC1,test_scaffolds
Cc1ccc(CNC(=O)C2CC2(Cl)Cl)cc1,test_scaffolds
Cn1c(Oc2ccc(C(=O)c3ccccc3)cc2)cc(=O)n(C)c1=O,test_scaffolds
Cn1c(Sc2ccc(Cl)cc2)cc(=O)n(C)c1=O,test_scaffolds
Cc1cc(=O)oc2cc(OCC(=O)NC(C)c3cccs3)ccc12,test_scaffolds
CC(NC(=O)COc1ccccc1F)c1cccs1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)NC(C)c2cccs2)cc1,test_scaffolds
NS(=O)(=O)c1ccc(OC(=O)c2ccncc2)cc1,test_scaffolds
N#CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
N#Cc1c(NC(=O)c2cccs2)sc2c1CCC2,test_scaffolds
Nc1nc(SCC(=O)Nc2ccccc2Cl)n[nH]1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(F)cc2F)s1,test_scaffolds
Cn1cnnc1SCCC(=O)N1CCCCCC1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc(F)cc2C(F)(F)F)n[nH]1,test_scaffolds
O=C(CSc1nnc(-c2ccc(O)cc2)o1)Nc1cccc(F)c1,test_scaffolds
CCc1ccc(OCC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc(SC(F)F)cc2)n[nH]1,test_scaffolds
O=C(CCSc1nnnn1-c1ccc(Cl)cc1)N1CCCC1,test_scaffolds
CCc1nnc(SCC(=O)c2ccc3c(c2)OCCO3)o1,test_scaffolds
O=C(OCC(=O)N1CCOCC1)c1cccnc1,test_scaffolds
CN(C)C(=O)CSc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
O=C1CN(C(=O)COC(=O)CCc2ccccc2)c2ccccc2N1,test_scaffolds
O=S(=O)(c1ccccn1)c1nc2ccccc2s1,test_scaffolds
O=C(NC1CCCCC1)NC1CCCc2ccccc21,test_scaffolds
O=C(CSc1cccc2cccnc12)N1CCc2ccccc2C1,test_scaffolds
O=C(COC(=O)CCc1c[nH]c2ccccc12)NC1CCCC1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
O=C(COc1ccc2oc3c(c2c1)CCCC3)NC1CC1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(C)s2)s1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(C#N)cc2)s1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(F)cc2Cl)s1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccccc1C(C)(C)C,test_scaffolds
Cc1cc(C)c(NC(=O)C(C)NS(=O)(=O)c2ccccc2)c(C)c1,test_scaffolds
CSc1nsc(SCC(=O)Nc2ccc(F)cc2C)n1,test_scaffolds
Cc1cc(C)nc(N2CCC(C(=O)Nc3ccccc3)CC2)n1,test_scaffolds
Cc1ccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)C1(N(C)C(=O)CO)CCCCC1,test_scaffolds
Cc1csc(SCC(=O)N2CCCCC2)n1,test_scaffolds
Cc1nnc(SCC(=O)Nc2nnc(C(C)C)s2)s1,test_scaffolds
Nn1cnn2c(SCC(=O)c3ccc(Cl)cc3Cl)nnc12,test_scaffolds
NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O,test_scaffolds
COc1cc2c(cc1OC)CN(S(=O)(=O)c1cccnc1)CC2,test_scaffolds
CCCCc1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(C#N)cc2)s1,test_scaffolds
Cc1cc(NC(=O)c2cnc3sccn3c2=O)c2ccccc2n1,test_scaffolds
COc1cccc(CNC(=O)Cc2c(F)cccc2Cl)c1,test_scaffolds
COc1cccc(CNC(=O)Cc2ccccc2F)c1,test_scaffolds
Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCc4ccccc43)ccc21,test_scaffolds
c1ccc(COc2ccc3ccccc3c2CNn2cnnc2)cc1,test_scaffolds
O=C(Nc1cccc(F)c1)NC(CO)Cc1ccccc1,test_scaffolds
O=S(=O)(NCc1ccncc1)c1ccc2ccccc2c1,test_scaffolds
O=C(Nc1cccc(F)c1)C1C(F)C(F)C(F)C(F)C1F,test_scaffolds
O=C1NC(CCSc2ncccn2)Oc2ccccc21,test_scaffolds
O=C(CSc1ncccn1)Nc1ccc2ccccc2c1,test_scaffolds
O=S(=O)(c1ccc(Oc2ccc3c(c2)CCC3)nc1)N1CCCC1,test_scaffolds
Cc1cccc(OC(C)C(=O)Nc2ccccc2N2CCOCC2)c1,test_scaffolds
Cc1cccc(C)c1OCC(=O)Nc1ccccc1N1CCOCC1,test_scaffolds
O=C(COc1ccc(F)cc1)Nc1ccccc1N1CCOCC1,test_scaffolds
O=C(Nc1ccccc1N1CCOCC1)C1CCC1,test_scaffolds
COc1ccc2nc3c(c(C(N)=O)c2c1)CCCC3C,test_scaffolds
O=C(Nc1ccc(-c2nnc3n2CCCCC3)cc1)c1cnccn1,test_scaffolds
O=C(C#Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,test_scaffolds
O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1,test_scaffolds
COc1ccc(NC(=O)CNC(=O)COc2ccccc2)cn1,test_scaffolds
O=C(NCc1ccc(F)cc1)N1CCc2ccccc2C1,test_scaffolds
COc1ccc(NC(=O)COc2ccc3c(c2)CCC3)cn1,test_scaffolds
COc1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cn1,test_scaffolds
O=C(Oc1ccc2c(c1)OCO2)c1ccc2ccccc2n1,test_scaffolds
Cc1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(N)=O)c1C,test_scaffolds
COC(=O)c1sc(NC(=O)C2CCCC2)nc1C,test_scaffolds
CC1(C)COC(c2ccc(C3=NC(C)(C)CO3)cc2)=N1,test_scaffolds
O=C(COc1cccc2cccnc12)N1CCOCC1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)NCc2cccs2)c1,test_scaffolds
CS(=O)(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1,test_scaffolds
CC(=O)c1cccc(OC(=O)c2ccc(C#N)cc2)c1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1c(F)cccc1F,test_scaffolds
CC(NC(=O)Nc1ccccc1F)C(O)c1ccccc1,test_scaffolds
O=C(Cc1ccccc1Cl)NCc1ccccc1F,test_scaffolds
CC1CCCCN1C(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
COc1ccc(CC(=O)NCc2ccccc2F)cc1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)NCc1ccccc1F,test_scaffolds
Cc1cc(=O)oc2cc(OCC(=O)NCc3ccccc3F)ccc12,test_scaffolds
CC1CCCN(C(=O)C2(C)CC2(Cl)Cl)C1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1ccccc1C(F)(F)F,test_scaffolds
CCc1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
C#CCC1(O)c2ccccc2CSc2ccccc21,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)C1CCCCC1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)NC1CCCCC1,test_scaffolds
CC(C)C(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
CC(C)CC(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
CC1CCC(NC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
CCC(=O)c1cccc2c1N=CC1C(=O)CC(C)(C)CC1=N2,test_scaffolds
CCCCCC(=O)N1CCC(=O)Nc2ccccc21,test_scaffolds
CCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1)n2C,test_scaffolds
CC(=O)c1ccc(NC(=O)Cn2c(C)cc3ccccc32)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,test_scaffolds
O=C(CSc1ccccn1)Nc1ccccc1N1CCOCC1,test_scaffolds
CC(C)(C)C1CCC(C(=O)Nc2ccc(C(N)=O)cc2)CC1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2ccc(C(N)=O)cc2)cc1,test_scaffolds
Cc1ccc(NC(=O)C2CCCO2)c(NC(=O)C2CCCO2)c1,test_scaffolds
Cc1cc(C)c2nc(NC(=O)c3c(C)noc3C)sc2c1,test_scaffolds
CCCCCc1nnc(NC(=O)c2ccc(C#N)cc2)s1,test_scaffolds
CCCCNC(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
CCCc1nnc2n1N=C(c1ccc(C)cc1)CS2,test_scaffolds
CCCc1nnc2n1N=C(c1ccc(OC)cc1)CS2,test_scaffolds
CCN(C(=O)c1cnc2sccn2c1=O)c1cccc(C)c1,test_scaffolds
CS(=O)(=O)c1cc(-c2ccccc2)c(C#N)c(S(C)(=O)=O)n1,test_scaffolds
Cc1ncc(CO)c(CNS(=O)(=O)Cc2ccccc2)c1O,test_scaffolds
Cn1c(NC(=O)c2cc(-c3ccccc3)on2)nc2ccccc21,test_scaffolds
O=C(Nc1ccncc1)c1cc2nccc(-c3ccc(F)cc3)n2n1,test_scaffolds
Nc1ccccc1CCNC(=O)Nc1ccc(Cl)cc1,test_scaffolds
Nc1ccccc1CCNC(=O)Nc1cccc(Cl)c1,test_scaffolds
Nc1ccccc1CCNC(=O)Nc1ccccc1Cl,test_scaffolds
Nc1ccccc1CCNC(=O)Nc1ccccc1,test_scaffolds
O=C(NCc1ccccn1)c1cc2nccc(-c3ccc(F)cc3)n2n1,test_scaffolds
O=C(Nc1ccncc1)c1cc2ncc(Br)cn2n1,test_scaffolds
COCCn1c(C)cc(C(=O)COc2ccc3c(c2)OCO3)c1C,test_scaffolds
O=C(Cc1ccccc1)NCCNC(=O)c1cccc2ccccc12,test_scaffolds
CCC(=O)c1ccc(OC(=O)c2ccc(NC(C)=O)cc2)cc1,test_scaffolds
N#Cc1ccc(C(=O)NCCCc2ccccc2)cc1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(OC)c(OC)c2)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2c(F)cccc2Cl)cc1OC,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2F)cc1OC,test_scaffolds
O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(c2ncccn2)CC1,test_scaffolds
CC(C)Cn1nc(C(=O)Nc2cccc(C#N)c2)c2ccccc2c1=O,test_scaffolds
O=C(COc1ccccc1)NCC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
COc1ccccc1CNC(=O)C1CC1(Cl)Cl,test_scaffolds
NC(=O)c1ccc(OCC(=O)NCc2cccs2)cc1,test_scaffolds
CC1CC(C)CN(C(=O)COc2ccc(C(N)=O)cc2)C1,test_scaffolds
CCC1CCCCN1C(=O)COc1ccc(C(N)=O)cc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccc(C(N)=O)cc2)CC1,test_scaffolds
CC1CCCN(C(=O)COc2ccc(C(N)=O)cc2)C1,test_scaffolds
NC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(C(N)=O)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)C2CC=CCC2)c1C,test_scaffolds
Cc1ccc2nc(SCC(=O)Nc3cc(C)on3)[nH]c2c1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2CO)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)Cn2ccc3ccccc32)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCCc2ccc(F)cc2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)Cn2ccc3ccccc32)c1,test_scaffolds
Cc1ccc(-c2nc(CNC(=O)c3cccc(C)c3)no2)cc1,test_scaffolds
Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(O)c3)o2)cc1,test_scaffolds
Cc1ccc(CNC(=O)c2cc3c(=O)oc4ccccc4c3s2)o1,test_scaffolds
Cc1cccc(NC(=O)C(C)NS(=O)(=O)c2ccc(F)cc2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)C(c1ccccc1Cl)N1CCC1=O,test_scaffolds
Cc1ccccc1NC(=O)c1cnc2scc(C)n2c1=O,test_scaffolds
NC(=O)CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3,test_scaffolds
O=C(Nc1nnc(C2=COCCO2)o1)C1CCCCC1,test_scaffolds
C=CCC1(n2nc3ccccc3n2)CCCCC1=O,test_scaffolds
CCOc1ccccc1NC(=O)c1c(C)noc1C,test_scaffolds
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccco1,test_scaffolds
CC(=O)Nc1nc(-c2cccc(Br)c2)cs1,test_scaffolds
COC(=O)C1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1,test_scaffolds
CC(C)(Oc1ccc(Cl)cc1)C(=O)Nn1cnnc1,test_scaffolds
O=C(NCCc1ccc(F)cc1)C1COc2ccccc2O1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,test_scaffolds
Cn1nc(C(=O)NCCC(c2ccccc2)c2ccccc2)ccc1=O,test_scaffolds
COc1ccc(OC)c(-c2csc(NC(=O)C(C)C)n2)c1,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)c1c(C)noc1C,test_scaffolds
CC(C)c1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,test_scaffolds
CCOc1ccc(-c2nc(NC(=O)CC)sc2C)cc1,test_scaffolds
CCCCC(=O)Nc1nc2ccc(NC(C)=O)cc2o1,test_scaffolds
CCCCCC(=O)Nc1nc2ccc(NC(C)=O)cc2o1,test_scaffolds
CCC(=O)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
COc1ccccc1C(C)NC(=O)Cc1ccccc1,test_scaffolds
CCCNC(=O)N(Cc1ccc(F)cc1)CC1CCCO1,test_scaffolds
CCCNC(=O)N(Cc1ccc(OC)cc1)CC1CCCO1,test_scaffolds
CCCNC(=O)N(Cc1cccc(F)c1)CC1CCCO1,test_scaffolds
CCCNC(=O)N(Cc1cccc(OC)c1)CC1CCCO1,test_scaffolds
CCCNC(=O)N(Cc1ccccc1F)CC1CCCO1,test_scaffolds
CCCNC(=O)N(Cc1ccccc1OC)CC1CCCO1,test_scaffolds
CCCNC(=O)N(Cc1cccnc1)CC1CC=CCC1,test_scaffolds
CCCNC(=O)N(Cc1cccnc1)Cc1cccnc1,test_scaffolds
CCCNC(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
CCNC(=O)N(CC1CC=CCC1)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1c(F)cccc1Cl)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1cc(OC)ccc1OC)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1ccc(OC)c(OC)c1)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1ccc(Br)cc1)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1ccc(C)cc1)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1ccc(Cl)cc1)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1ccc(F)cc1)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1ccc(OC)cc1)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1ccc(OCC)cc1)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1ccc(OC)cc1OC)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1cccc(Br)c1)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1cccc(C)c1)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1cccc(Cl)c1)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1cccc(F)c1)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1cccc(OC)c1)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1cccc(OC)c1OC)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1ccccc1C)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1ccccc1Cl)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1ccccc1F)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1ccccc1OC)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1ccccc1OCC)CC1CCCO1,test_scaffolds
CCNC(=O)N(Cc1cccnc1)CC1CC=CCC1,test_scaffolds
CCNC(=O)N(Cc1cccnc1)Cc1cccnc1,test_scaffolds
CCNC(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
C=CCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc(C#N)c2)cc1,test_scaffolds
CNC(=O)CSc1nc2ccccc2n1-c1ccc(C)cc1,test_scaffolds
CC1c2cccn2CCN1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccccc1F,test_scaffolds
N#Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1,test_scaffolds
O=C(CCc1nc2ccccc2n1-c1ccccc1)NCCO,test_scaffolds
O=S(=O)(c1ccccc1F)N1CCc2ccccc21,test_scaffolds
CCOC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,test_scaffolds
Cc1csc(NC(=O)CSc2nnc(-c3cccnc3)n2C)n1,test_scaffolds
COc1ccccc1OCC(=O)Nc1ccccc1N1CCOCC1,test_scaffolds
Cc1csc(SCC(=O)N2CC(C)CC(C)C2)n1,test_scaffolds
Cn1ccc2nc(-c3ccc(Cl)cc3)cc(=O)n21,test_scaffolds
O=C(Nc1ccc(Cl)cc1Cl)c1cnc2sccn2c1=O,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1Cl,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1ccc(F)c(F)c1,test_scaffolds
O=C(Cc1ccc2c(c1)OCCO2)NCc1ccc(Cl)cc1,test_scaffolds
O=S(=O)(Nc1ccc(Cl)cn1)N1CCCCC1,test_scaffolds
CCCCc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,test_scaffolds
CCN(C(=O)c1cnc2sccn2c1=O)c1ccccc1,test_scaffolds
Cc1cc(C)n2c(SCC(=O)N3CCC(C(N)=O)CC3)nnc2n1,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2cnc3sccn3c2=O)CC1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,test_scaffolds
CC(Oc1ccccc1)C(=O)Nc1ccccc1N1CCOCC1,test_scaffolds
COC(=O)CNC(=O)CSc1cc(C)c2ccccc2n1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1cccc(F)c1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCOCC1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)Nc2ccc(C(=O)N(C)C)cc2)c1,test_scaffolds
O=C(Nc1nc2ccc(Cl)cc2s1)c1ccncc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCOc2ccc(C)cc2)cc1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ccccc3)CC2=O)c1C,test_scaffolds
O=C(Nc1ccccc1)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
O=C(CCc1ccccc1)N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1ccccc1NC(=O)C1CC(=O)N(c2cccc(C)c2C)C1,test_scaffolds
Cc1ccccc1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
O=S(=O)(NCCOc1ccccc1)c1cccc2ncsc12,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)c1C,test_scaffolds
CC(=O)c1ccccc1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
CN(C(=O)CSc1n[nH]c(N)n1)c1ccccc1,test_scaffolds
O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1ccccc1O,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccccc2)cc1,test_scaffolds
O=C(CSc1nc2ccccc2s1)Nn1cn[nH]c1=O,test_scaffolds
CC(C)Oc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1,test_scaffolds
O=C1CN(C(=O)CSc2ccncc2)c2ccccc2N1,test_scaffolds
O=C(NCc1ccncc1)c1ccc2ccccc2n1,test_scaffolds
CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)NC1CCC(C)CC1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cnc(C)cn2)c1C,test_scaffolds
Cc1cnc(C(=O)OCC(=O)Nc2cccc3ccccc23)cn1,test_scaffolds
CCOC(=O)C1CCN(S(=O)(=O)c2cccc3cnccc23)CC1,test_scaffolds
CCOCCc1nnc(NC(=O)c2cccc(C)c2)s1,test_scaffolds
CC(OC(=O)c1ccc(F)cc1F)C(=O)NCc1ccco1,test_scaffolds
O=C(COC(=O)c1ccc(F)cc1F)NCc1ccco1,test_scaffolds
CCOc1ccc(-c2nc(NC(C)=O)sc2C)cc1,test_scaffolds
CCOc1ccccc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
CCc1ccccc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
CCn1c(SCC(=O)NC2CCCCC2C)nnc1-c1ccco1,test_scaffolds
CN(C(=O)c1cnc2sccn2c1=O)c1ccccc1,test_scaffolds
CCC1CCCCN1C(=O)C1(C)CC1(Cl)Cl,test_scaffolds
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccco1,test_scaffolds
CC(C)c1nnc(SCC(=O)Nn2cnnc2)o1,test_scaffolds
CCn1c(C)cc(C(=O)COC(=O)c2sc(C)nc2C)c1C,test_scaffolds
Cc1nc(C)c(C(=O)OCC(=O)NCCc2ccc(F)cc2)s1,test_scaffolds
Cc1nc(C)c(C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)s1,test_scaffolds
COc1ccccc1CNC(=O)COC(=O)c1sc(C)nc1C,test_scaffolds
Cc1nc(C)c(C(=O)OCC(=O)NCc2ccccc2Cl)s1,test_scaffolds
Cc1nc(C)c(C(=O)OCC(=O)NCc2ccccc2)s1,test_scaffolds
COc1cccc(-c2noc(CSc3nccn3C)n2)c1,test_scaffolds
CC(NC(=O)CSc1nccn1C)c1cccs1,test_scaffolds
COc1cc2nc(CSc3nccn3C)[nH]c(=O)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(=O)[nH]c(CSc3nccn3C)nc2c1,test_scaffolds
Cc1cc(C(=O)CSc2nccn2C)c(C)n1-c1nccs1,test_scaffolds
CC(Sc1nccn1C)c1nc2ccccc2c(=O)[nH]1,test_scaffolds
Cn1ccnc1SCc1nc(-c2ccccc2)no1,test_scaffolds
COC(=O)c1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
COc1cc(NC(=O)CSc2n[nH]c(N)n2)cc(OC)c1OC,test_scaffolds
COc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1OC,test_scaffolds
CC(Sc1nnc(C2CCCCC2)o1)C(=O)Nc1ccccc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)OCc2nc(-c3ccccc3)no2)cc1,test_scaffolds
CCOC(=O)c1ccccc1NC(=O)c1c(C)noc1C,test_scaffolds
COc1ccc(CCNC(=O)c2cnc(C)cn2)cc1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccc(C#N)cc1,test_scaffolds
CCn1nc(C(=O)Nc2cc(F)ccc2F)c2ccccc2c1=O,test_scaffolds
O=C(COC(=O)C1CCCCC1)NCc1ccco1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCc1cccc(Cl)c1,test_scaffolds
Cn1nc(C(=O)Nc2ccc(F)cc2Cl)c2ccccc2c1=O,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(C)c(C)c2)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2F)cc1,test_scaffolds
COc1cc(NC(=O)c2c(C)noc2C)cc(OC)c1,test_scaffolds
COc1ccccc1C(=O)CSc1n[nH]c(N)n1,test_scaffolds
COc1ccccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1cccc(Br)c1,test_scaffolds
COC(=O)Cn1c(O)c(C=C2C=Nc3ccccc32)[nH]c1=O,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
C=CCNc1nc(-c2ccc(O)c(OC)c2)cs1,test_scaffolds
COc1ccc(NC(=O)c2cnc3sccn3c2=O)c(OC)c1,test_scaffolds
NC(=O)c1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1,test_scaffolds
O=C(Cc1ccccc1)Nc1ccc2[nH]ncc2c1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)OCn1nnc2ccccc2c1=O,test_scaffolds
COC(=O)c1n[nH]c(C(=O)OC)c2nc3ccccc3c1-2,test_scaffolds
CC(C)(C)OC(=O)N1CCCC1OCc1ccccc1,test_scaffolds
COc1ccc(C(=O)Nc2ccccc2-n2cccc2)cc1,test_scaffolds
Cc1ccc(NC(=O)N(Cc2cccnc2)Cc2ccco2)cc1,test_scaffolds
COc1cccc(NC(=O)Cn2c(C)cc3ccccc32)c1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)Nc1ccccc1F,test_scaffolds
Cc1csc(NC(=O)CSc2ccccn2)n1,test_scaffolds
CCN(CC)c1ccc(C(=O)c2cccn2C)cc1,test_scaffolds
C#CC(C(=O)OCC)=C(c1ccccc1)c1cccnc1,test_scaffolds
O=C(Nc1ccccc1-n1cccc1)c1ccc(F)cc1,test_scaffolds
O=C(Nc1ccccc1-n1cccc1)c1ccccc1,test_scaffolds
Cc1ccc2c(N)c(C(=O)OC(C)(C)C)sc2n1,test_scaffolds
O=c1nc2n3ccc(CCCc4ccncc4)cc3ncc-2s1,test_scaffolds
CCC1CCCCN1C(=O)COc1ccccc1F,test_scaffolds
CC12CCC(C(=O)N3CCc4ccccc43)(OC1=O)C2(C)C,test_scaffolds
CC12CCC(C(=O)Nc3ccc(-c4ccccc4)cc3)(OC1=O)C2(C)C,test_scaffolds
COC(=O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
Cc1nn(-c2ccccc2)c(O)c1C(=O)Cc1ccccc1,test_scaffolds
CCC(=O)Nc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
CCC(CC)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCCCC(=O)Nc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
O=C(Nc1cccc(Cl)c1)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
O=C(Nc1nc(-c2cccnc2)cs1)NC1CCCCC1,test_scaffolds
O=C(NC1CCCCC1)N(Cc1ccccn1)CC1CCCO1,test_scaffolds
Cc1cc(C(=O)CCC(=O)NC(C)c2ccccc2)c(C)s1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)C(C)Oc2cccc(C#N)c2)c1C,test_scaffolds
CC1CC(C)CN(C(=O)COc2cccc(C#N)c2)C1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2cccc(C#N)c2)CC1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1cccc(C#N)c1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1cccc(C#N)c1,test_scaffolds
COc1cc(C(=O)Nc2nc3ccccc3n2C)ccc1OC(F)F,test_scaffolds
Cn1c(NC(=O)c2cccc(OC(F)F)c2)nc2ccccc21,test_scaffolds
O=C(CNC(=O)c1ccc(OC(F)F)cc1)NCC1CCCO1,test_scaffolds
O=C(CNC(=O)c1ccccc1Cl)NCC1CCCO1,test_scaffolds
O=C(NCC1CCCO1)c1cccc(Oc2ccccc2)c1,test_scaffolds
O=C1CSc2ccc(C(=O)NCC3CCCO3)cc2N1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccccc2)c1,test_scaffolds
CCOc1ccccc1N1CC(C(=O)Nc2ccccc2)CC1=O,test_scaffolds
O=C(CSc1nccc2ccccc12)NCc1ccco1,test_scaffolds
COc1c(-c2ccc3c(c2)OCO3)oc2cc(O)cc(O)c2c1=O,test_scaffolds
COc1cc(O)c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1,test_scaffolds
CCOC(=O)c1cccn1S(=O)(=O)c1ccccc1Cl,test_scaffolds
CCOC(=O)c1cccn1S(=O)(=O)c1ccccc1F,test_scaffolds
Cc1cc(NC(=O)CSc2n[nH]c(N)n2)ccc1Br,test_scaffolds
Cc1ccc(Cl)c(NC(=O)CSc2n[nH]c(N)n2)c1Cl,test_scaffolds
CN(Cc1ccccc1F)C(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
CN(Cc1cccc(Cl)c1Cl)C(=O)CNC(=O)c1ccco1,test_scaffolds
O=C(COc1ccccc1)NCC(=O)Nc1ccccc1Cl,test_scaffolds
COc1ccc2c(c1Br)CCCC2=O,test_scaffolds
COc1ccccc1OCC(=O)Nc1nnc(SC)s1,test_scaffolds
CSc1nsc(SCC(=O)Nc2ccccc2)n1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(F)c1,test_scaffolds
CC(NC(=O)Nc1cccc(Cl)c1)C(O)c1ccccc1,test_scaffolds
N#CC1CCN(C(=O)c2cc(C(F)(F)F)n[nH]2)CC1,test_scaffolds
Nc1nc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n[nH]1,test_scaffolds
Nc1nc(SCC(=O)Nc2c(Cl)cccc2Cl)n[nH]1,test_scaffolds
Nc1nc(SCC(=O)c2cc(Cl)ccc2Cl)n[nH]1,test_scaffolds
O=C(CSc1ncn[nH]1)c1ccc(Cl)cc1Cl,test_scaffolds
N#Cc1ccc(Cl)cc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
Nc1nc(SCC(=O)Nc2cccc(Br)c2)n[nH]1,test_scaffolds
Nc1nc(SCC(=O)Nc2cccc(F)c2)n[nH]1,test_scaffolds
N#Cc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
CNC(=O)CSc1cc(C)c2cc(C)cc(C)c2n1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc(Cl)cc2)n[nH]1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)Cc2ccsc2)cc1,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1cc(F)ccc1F,test_scaffolds
N#Cc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1Cl,test_scaffolds
CC(OC(=O)Cc1ccsc1)C(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1ccc(F)c(Cl)c1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)COC(=O)Cc1ccsc1,test_scaffolds
Cc1cccc(NC(=O)COC(=O)Cc2ccsc2)c1C,test_scaffolds
COc1ccc(C)cc1NC(=O)COC(=O)Cc1ccsc1,test_scaffolds
O=C(CSc1nc2ncccc2[nH]1)Nc1ccc(F)c(Cl)c1,test_scaffolds
OCc1nc2ccc(-c3nc4ccccc4o3)cc2[nH]1,test_scaffolds
O=C(OC1CCOC1=O)c1ccccc1SC1CCOC1=O,test_scaffolds
COc1ccc(C(=O)Nc2cc(C)nc(C)n2)cc1,test_scaffolds
Cc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2)cc1,test_scaffolds
Cc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,test_scaffolds
Cc1n[nH]c(SCc2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
CCCCC1c2c(n(CCC)c(=O)[nH]c2=O)NC1C(F)(F)F,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
CN(C)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCOc2cccc(C)c2)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCOc2ccccc2C)c1,test_scaffolds
O=C(COc1ccccc1)NCC(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
O=C(CCC(=O)c1ccccc1)NC1CCCc2ccccc21,test_scaffolds
O=C(CNC(=O)c1ccco1)NCc1ccc(F)cc1,test_scaffolds
CC1CCCC(NC(=O)CCC(=O)c2ccccc2)C1C,test_scaffolds
CN(CCC(C#N)c1ccccc1)C(=O)c1ccccc1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccccc2Br)n[nH]1,test_scaffolds
Cc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2)cc1C,test_scaffolds
COC(=O)c1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cnc3sccn3c2=O)c1,test_scaffolds
COc1ccc(-c2nnc(NC(=O)C3CCCCC3)o2)c(OC)c1,test_scaffolds
COc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1OC,test_scaffolds
Cn1c(=O)c2[nH]c(-c3ccc(F)cc3)nc2n(C)c1=O,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)OCc1nnc(-c2ccccc2)o1,test_scaffolds
COc1cccc(NC(=O)c2cnc3sccn3c2=O)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)C1CCN(c2nccc(C)n2)CC1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,test_scaffolds
COc1cccc(-c2nnc(NC(=O)C3CCCCC3)o2)c1,test_scaffolds
COc1ccc(CCN(C)C(=O)Nc2ccccc2)cc1OC,test_scaffolds
CNC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
Cn1nc(C(=O)Nc2ccc(C#N)c(Cl)c2)c2ccccc2c1=O,test_scaffolds
Cn1nnnc1SCC(=O)NCc1ccc(Cl)cc1Cl,test_scaffolds
N#CCCN(C(=O)CSc1n[nH]c(N)n1)c1ccccc1,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1,test_scaffolds
O=C(CSc1nn2cnnc2o1)Nc1ccc2oc(=O)ccc2c1,test_scaffolds
COc1ccccc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
CSc1ccccc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
Nc1nc(SCC(=O)N2CCCc3ccccc32)n[nH]1,test_scaffolds
Cc1cc(C)c(NC(=O)c2cnc3sccn3c2=O)c(C)c1,test_scaffolds
O=S(=O)(NCCCn1ccnc1)c1ccccc1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cnc3sccn3c2=O)c1,test_scaffolds
CC(=O)c1ccccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
COc1ccc(C(C)(C)C)cc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
Cc1cc(F)ccc1NC(=O)CNC(=O)COc1ccccc1,test_scaffolds
CCN(CC)C(=O)CSc1nnc(-c2cccnc2)o1,test_scaffolds
CCN(CC(O)c1cccc(O)c1)C(=O)Nc1cccc(Cl)c1,test_scaffolds
Cc1ccc(OCC(=O)OCc2nnc(-c3ccccc3)o2)cc1,test_scaffolds
CCOC(=O)CCCC(=O)Nc1cccc2cccnc12,test_scaffolds
COc1cc2nc(CSc3nc(C)cs3)[nH]c(=O)c2cc1OC,test_scaffolds
Cc1csc(SC(C)c2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
CC(Sc1nnc(-c2ccco2)n1N)C(=O)N(C)c1ccccc1,test_scaffolds
CC1CCC(NC(=O)Cn2cnc3sc4c(c3c2=O)CCC4)CC1,test_scaffolds
CC1CCCN(C(=O)COc2c(F)c(F)c(F)c(F)c2F)C1,test_scaffolds
COc1ccc(OCC(=O)N2CCCC(C)C2)cc1,test_scaffolds
CC1CCCN(C(=O)COc2ccccc2Cl)C1,test_scaffolds
COc1ccccc1OCC(=O)N1CCCC(C)C1,test_scaffolds
CC1CC(C)CN(C(=O)COc2c(F)c(F)c(F)c(F)c2F)C1,test_scaffolds
CC1CC(C)CN(C(=O)COc2ccc(F)cc2)C1,test_scaffolds
COc1ccccc1OCC(=O)N1CC(C)CC(C)C1,test_scaffolds
COc1ccc(CC(=O)Nc2nc3c(s2)CCC3)cc1,test_scaffolds
COc1cc(C(=O)NCC2COc3ccccc3O2)cc(OC)c1C,test_scaffolds
COc1ccc(CC(=O)Nc2cccc(-n3cnnn3)c2)cc1OC,test_scaffolds
COc1ccc(CC(=O)Nc2nc3c(s2)CCC3)cc1OC,test_scaffolds
COc1ccccc1CC(=O)Nc1nc2c(s1)CCC2,test_scaffolds
O=C(Nc1ccc(Cl)c(Cl)c1)c1cnc2sccn2c1=O,test_scaffolds
O=C(CSc1nnc(-c2ccc(F)cc2)o1)Nc1cccc(O)c1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc(Br)cc2)n[nH]1,test_scaffolds
Clc1ccc(SCc2n[nH]c(-c3ccncc3)n2)cc1,test_scaffolds
Cc1ccc(NC(=O)c2cnc3sccn3c2=O)c(C)c1,test_scaffolds
O=C(CSc1nc(-c2cccs2)n[nH]1)NC1CCCC1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cnc3sccn3c2=O)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)NCCc3ccccn3)cc2)n1,test_scaffolds
Cc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1C,test_scaffolds
Cc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1Cl,test_scaffolds
Cc1cccc(NC(=O)c2cnc3sccn3c2=O)c1,test_scaffolds
Cc1ccc(CC(=O)Nc2nc(C)cc(C)n2)cc1,test_scaffolds
Cc1ccc(CC(=O)Nc2nc3c(s2)CCC3)cc1,test_scaffolds
Cc1cccc(NC(=O)c2cnc3sccn3c2=O)c1C,test_scaffolds
Cc1cccc(C)c1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2C)cc1,test_scaffolds
Cn1cnnc1SCC#CCOC(=O)c1ccco1,test_scaffolds
O=C(Nc1cccc(Cl)c1Cl)c1cnc2sccn2c1=O,test_scaffolds
O=C(Nc1cc(Cl)ccc1Cl)c1cnc2sccn2c1=O,test_scaffolds
O=C(Nc1ccc(F)cc1F)c1cnc2sccn2c1=O,test_scaffolds
O=C(Nc1ccc(F)c(Cl)c1)c1cnc2sccn2c1=O,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)c1cnc2sccn2c1=O,test_scaffolds
O=C(Nc1cccc(Cl)c1)c1cnc2sccn2c1=O,test_scaffolds
CC1=Nc2c(C)noc2CC(c2ccccc2O)C1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCc2ccccn2)s1,test_scaffolds
CCCn1c(N)c(C(=O)COC(=O)c2cnccn2)c(=O)n(C)c1=O,test_scaffolds
CC1CN(C(=O)COC(=O)c2cnccn2)CC(C)O1,test_scaffolds
CCn1ncc(Br)c1C(=O)N1CCCC(C)C1,test_scaffolds
CCn1ncc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C(N)=O,test_scaffolds
CCn1cc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C(N)=O)n1,test_scaffolds
CCn1ccc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)n1,test_scaffolds
Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1,test_scaffolds
CCCOc1ccccc1-c1nc2c([nH]1)c(=O)[nH]c(=O)n2C,test_scaffolds
Nc1nc(SCc2ccc3c(c2)OCCO3)n[nH]1,test_scaffolds
CC(C)c1nn2c(N)c(C=C3C=Nc4ccccc43)c(=O)nc2s1,test_scaffolds
Nc1nc(Oc2ccccc2)c(Br)c(=O)[nH]1,test_scaffolds
O=C(Nc1cccc(F)c1)c1cnc2sccn2c1=O,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)c1)c1cnc2sccn2c1=O,test_scaffolds
O=C(Nc1ccc(Cl)cc1)c1cnc2sccn2c1=O,test_scaffolds
O=C(Nc1ccc(F)cc1)c1cnc2sccn2c1=O,test_scaffolds
O=C(Nc1ccccc1C(F)(F)F)c1cnc2sccn2c1=O,test_scaffolds
O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1ccccc1,test_scaffolds
O=C(Nc1ccccc1)c1cnc2sccn2c1=O,test_scaffolds
O=C(Nc1nnc(-c2ccccc2)o1)C1CCCCC1,test_scaffolds
O=C(c1cc(=O)c2ccccc2o1)N1CCc2ccccc21,test_scaffolds
O=C(NCCc1c[nH]c2ccccc12)c1cnc2sccn2c1=O,test_scaffolds
O=C(Nc1cccc2ccccc12)c1cnc2sccn2c1=O,test_scaffolds
CCc1cccc(C)c1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
c1nc(N2CCC3(CC2)OCCO3)c2nc[nH]c2n1,test_scaffolds
Cc1ccc(C)c(C(=O)CSc2nc(C(C)C)n[nH]2)c1,test_scaffolds
CCOc1ccccc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2C,test_scaffolds
c1ccc2c(c1)[nH]c1c(N3CCC4(CC3)OCCO4)ncnc12,test_scaffolds
Cc1ccc(NC(=O)NC(C)C(O)c2ccccc2)cc1,test_scaffolds
Cc1ccc(OCC(=O)N2CC(C)CC(C)C2)cc1,test_scaffolds
Cc1cccc(OCC(=O)N2CC(C)CC(C)C2)c1,test_scaffolds
Cc1cccc(C)c1OCC(=O)N1CCCC(C)C1,test_scaffolds
Cc1ccccc1OCC(=O)N1CC(C)CC(C)C1,test_scaffolds
Cc1ccccc1-c1nnc(SCC(=O)Nc2cccc(O)c2)o1,test_scaffolds
Cc1nnc(SCC(=O)Nc2nncs2)s1,test_scaffolds
COc1cc(C(=O)Nc2nc3ccccc3[nH]2)cc(OC)c1C,test_scaffolds
COc1cccc(CNC(=O)CSc2nc3ccc(C)cc3[nH]2)c1,test_scaffolds
Cc1ccc2nc(SCC(=O)NCc3cccs3)[nH]c2c1,test_scaffolds
N#CC(C(=O)CSc1ncccn1)c1nc2ccccc2[nH]1,test_scaffolds
O=C(Cc1coc2cc3c(cc12)CCC3)Nc1nc2ccccc2[nH]1,test_scaffolds
O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1nccs1,test_scaffolds
O=C(Cc1ccccc1Cl)Nc1nc2ccccc2[nH]1,test_scaffolds
O=C(CSc1nnc2[nH]c3ccccc3n12)NC1CCCC1,test_scaffolds
O=C(c1n[nH]c2ccccc12)N1CCN(c2ncccn2)CC1,test_scaffolds
CCCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,test_scaffolds
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ccc(F)cc3)ccc21,test_scaffolds
CCNc1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
O=C(CCC(=O)c1cccs1)NCCc1ccccn1,test_scaffolds
Cc1ccc(C)c(C(=O)CCC(=O)NC(C)c2ccncc2)c1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)c1c(C)noc1C,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)NCc1ccccc1F,test_scaffolds
O=C1CCCN1c1nc(-c2ccc3c(c2)OCCO3)cs1,test_scaffolds
CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2C1c1ccccc1,test_scaffolds
O=C(OCc1cccnc1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
O=C(Nc1nc(-c2ccccn2)cs1)c1ccco1,test_scaffolds
O=C(CCC(=O)c1ccc(F)cc1)Nc1nc2c(s1)CCCC2,test_scaffolds
CCOc1ccccc1NC(=O)COC(=O)C1CCC(=O)N1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1-n1cccc1,test_scaffolds
CN(Cc1c(F)cccc1Cl)C(=O)Cc1ccc2c(c1)OCCO2,test_scaffolds
Cc1cc(C)c(NC(=O)c2c(C)noc2C)c(Cl)c1,test_scaffolds
CC(=O)N1CCN(C(=O)c2sccc2-c2ccccc2)CC1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)N1CCCCCC1,test_scaffolds
O=C(CNC(=O)c1cccs1)Nc1ccc2c(c1)CCC2,test_scaffolds
Cc1nc2ccc(NC(=O)c3cccc(-n4cnnn4)c3)cc2s1,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(F)c1)n2C,test_scaffolds
CC(=O)Nc1ccc(SCCOc2ccccc2F)cc1,test_scaffolds
COc1ccc(C(C)=O)c(OC(=O)c2ccc(C#N)cc2)c1,test_scaffolds
COc1ccc(C(C)=O)c(OC(=O)c2ccccc2F)c1,test_scaffolds
CCCn1c(NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,test_scaffolds
COCCn1c(C)cc(C(=O)CSc2nc3ccccc3[nH]2)c1C,test_scaffolds
CCn1c(O)c(C=C2C=Nc3ccc(Br)cc32)[nH]c1=O,test_scaffolds
Cc1c(Sc2ccccc2Cl)n(COCCO)c(=O)[nH]c1=O,test_scaffolds
C#CCC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO,test_scaffolds
Cn1nc(C=Cc2ccc(O)cc2)nc1-c1ccccc1O,test_scaffolds
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1cccc(-n2cnnn2)c1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)Nc1cccc(-n2cnnn2)c1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1cccc(-n2cnnn2)c1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1nc2c(s1)CCC2,test_scaffolds
Cc1c(Cl)c(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)nn1C,test_scaffolds
Cc1nn(C(C)C(=O)N2CCCCCC2)cc1Br,test_scaffolds
Cc1c(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cnn1C,test_scaffolds
Cc1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)cnn1C,test_scaffolds
Cc1cc(-c2nnc(-c3ccc4c(c3)OCO4)o2)n(C)n1,test_scaffolds
O=C(CCCc1ccccc1)NCc1cn2ccsc2n1,test_scaffolds
CN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1,test_scaffolds
O=S(=O)(c1ccccc1C(F)(F)F)N1CCCC1,test_scaffolds
O=C(Cc1ccc2c(c1)OCCO2)NCc1ccccc1Cl,test_scaffolds
CCOC(=O)c1[nH]c(=O)[nH]c1CSc1ccccn1,test_scaffolds
Cn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O,test_scaffolds
Cc1nnc(CSc2nc3ccccc3c(=O)n2C2CCCC2)o1,test_scaffolds
Nn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(F)cc1,test_scaffolds
CC(Sc1nc(N)cc(N)n1)C(=O)Nc1ccc2ccccc2c1,test_scaffolds
Cn1c(=O)n(C)c2cc3nc4c(nc3cc21)[nH]c1ccccc14,test_scaffolds
O=C(CSc1nc(-c2ccccc2)cs1)Nc1nncs1,test_scaffolds
O=C(CC1Sc2ccccc2NC1=O)Nc1ccccc1O,test_scaffolds
COc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1F,test_scaffolds
COc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)cc1F,test_scaffolds
COc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1F,test_scaffolds
COc1ccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)cc1F,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)NCc1ccccc1,test_scaffolds
COc1ccc(CNC(=O)c2nn(-c3ccccc3)cc2OC)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2cc(OC)ccc2OC)cc1,test_scaffolds
Cc1ccc(CNC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1,test_scaffolds
CCOc1cc(C#N)ccc1OCc1cc(=O)n2ccsc2n1,test_scaffolds
Cc1c(C(=O)NC(C)c2ccc(-n3cncn3)cc2)oc2ccccc12,test_scaffolds
COc1ccc(C(=O)OCC(=O)N(C)Cc2ccco2)c(O)c1,test_scaffolds
CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1c(C)noc1C,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)csc2=O)cc1,test_scaffolds
CC(NC(=O)c1ccc2c(c1)OCCO2)c1cc2ccccc2o1,test_scaffolds
CC(=O)Nc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1,test_scaffolds
O=C(COc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2,test_scaffolds
CCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1ccc(C(C)C)cc1OCC(=O)Nn1cnnc1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(NC(=O)C(C)C)n2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCN(c3nccs3)CC2)c(C)c1,test_scaffolds
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2)cc1,test_scaffolds
Cc1cc2n(n1)C(c1cccc(O)c1)Nc1ccccc1-2,test_scaffolds
COc1ccc(C)cc1NC(=O)Cn1ccc2ccccc21,test_scaffolds
COc1ccc(-n2c(SCCC#N)nc3ccccc32)cc1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)OC1CCOC1=O,test_scaffolds
Cc1nc2cc3c(cc2n1CCOc1ccccc1Cl)OCCO3,test_scaffolds
O=C(Nc1nc(-c2ccccc2Cl)cs1)c1ccc(=O)[nH]c1,test_scaffolds
O=C(CSc1nc2cc(Cl)ccc2o1)Nc1ccncc1,test_scaffolds
c1ccc(Nc2nc(-c3ccncc3)cs2)nc1,test_scaffolds
O=C(Nc1ccccn1)C1CC(=O)N(C2CCCCC2)C1,test_scaffolds
CC(C)Cn1c(SCC(=O)c2ccc[nH]2)nnc1-c1ccco1,test_scaffolds
O=C1CCCCC1Sc1nc(C2CC2)n(-c2ccccc2)n1,test_scaffolds
Cc1ccc(-c2cc(C)n3nc(N4CCOCC4)c(C#N)c3n2)cc1,test_scaffolds
COc1ccc(C(=O)Cc2nnc3c4ccccc4ncn3c2=O)cc1,test_scaffolds
O=C(CO)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,test_scaffolds
Cc1nn(C(=O)c2cc3sccc3[nH]2)c(C)c1C,test_scaffolds
Nc1nc(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)n[nH]1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1c(-c2ccccc2)noc1C,test_scaffolds
O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1ccc(=O)[nH]c1,test_scaffolds
Cc1cc(-n2c(C)cc(C(=O)COc3ccccc3C#N)c2C)no1,test_scaffolds
CCc1n[nH]c(SCC(=O)c2cc(C)ccc2C)n1,test_scaffolds
CSc1ccc(CN(C)C(=O)Cc2ccc3c(c2)OCCO3)cc1,test_scaffolds
CCc1ccc(C(=O)CSc2nc(C)n[nH]2)cc1,test_scaffolds
COc1ccccc1NC(=O)CSc1nc2ncccc2[nH]1,test_scaffolds
CC1Cc2ccccc2N1CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)N2CCn3cccc3C2C)c1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)Nc1ccc2c(c1)OCCCO2,test_scaffolds
Cc1n[nH]c(SCC(=O)c2ccc(F)c(C)c2)n1,test_scaffolds
Cc1ccc(-c2nn3c(=O)c4c([nH]c3c2C)CCS4)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CSc1nc(-c2ccncc2)n[nH]1,test_scaffolds
Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2nc[nH]n2)c1,test_scaffolds
O=C(CSc1nc(-c2ccncc2)n[nH]1)Nc1cccc(Cl)c1,test_scaffolds
O=C(CSc1nc(-c2cccnc2)n[nH]1)c1ccc(Cl)cc1,test_scaffolds
O=c1c(-c2ccc3c(c2)OCCCO3)coc2cc(O)cc(O)c12,test_scaffolds
O=C(CSc1nnc2c(n1)[nH]c1ccccc12)NC1CCCCC1,test_scaffolds
CNc1nc(-c2ccccc2Br)cs1,test_scaffolds
CCc1n[nH]c(SCC(=O)c2ccc(C)c(C)c2)n1,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12,test_scaffolds
COc1cccc(CN(C)C(=O)CSc2nnnn2C)c1OC,test_scaffolds
Cn1c(N)c(C(=O)Cn2nnc3ccccc3c2=O)c(=O)n(C)c1=O,test_scaffolds
COc1cccc(OC)c1OC(=O)c1ccc(C#N)cc1,test_scaffolds
CC(=O)Nc1ccc(C2=Nn3c(nnc3C(C)C)SC2)cc1,test_scaffolds
O=C1OCCC1Sc1nnc(Nc2ccccc2)s1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(F)cc1Cl,test_scaffolds
O=C(Nc1ccc(-n2cnnn2)cc1)c1cccs1,test_scaffolds
O=C(c1cnn(C(=O)CN2CCCC2=O)c1)c1ccccc1O,test_scaffolds
COc1ccccc1N1CC(C(=O)NC2CCCCCC2)CC1=O,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)CSc2ncccn2)c1C,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(OC)c1)n2C,test_scaffolds
CCNC(=O)CSc1nc2ccccc2n1-c1ccccc1,test_scaffolds
N#Cc1ccc(OC(=O)c2ccc(-n3cnnn3)cc2)cc1,test_scaffolds
Cn1cnnc1SCC(=O)c1nnc(-c2ccccc2)o1,test_scaffolds
Cc1nc2ccccc2nc1OCC(=O)NCc1ccco1,test_scaffolds
O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(=O)[nH]n1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1cc(F)cc(F)c1,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(F)c1)n2CCOC,test_scaffolds
O=C(CCCSc1nc2ccccc2[nH]1)NCc1cccs1,test_scaffolds
O=S(Cc1ccc2c(c1)OCO2)c1ccccc1,test_scaffolds
NC(=O)C1CC(O)CN1C(=O)c1cnc2ccccc2c1,test_scaffolds
COc1cccc(C(=O)Nc2ccccc2C(=O)NC2CCCC2)c1,test_scaffolds
O=C(NCCc1ccccc1)Nc1ccc(F)cc1,test_scaffolds
CC(=O)Nc1ccccc1OCC(=O)N(C)Cc1cccs1,test_scaffolds
C=CCc1ccc(OCC(=O)Nc2nnc(C)s2)c(OC)c1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cc(S(C)(=O)=O)ccc1Cl,test_scaffolds
CC(=O)NCCC(=O)Nc1nc(-c2cc(C)c(C)cc2C)c(C)s1,test_scaffolds
Cc1cc(C)n2nc(SCc3nc(-c4ccccc4)no3)nc2n1,test_scaffolds
Cc1ccc2c(Cl)cc(Cl)c(OCC#N)c2n1,test_scaffolds
O=C(CO)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
Cc1ccc(-n2c(C)nnc2SCc2cscn2)cc1,test_scaffolds
Cn1cccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
Nn1c(SCC(=O)NCCc2ccccc2)nnc1C(F)(F)F,test_scaffolds
Cc1cc(C)c(-c2csc(NC(=O)c3ccc(=O)[nH]c3)n2)cc1C,test_scaffolds
Nc1nc(SCCCn2c(=O)[nH]c3ccccc32)n[nH]1,test_scaffolds
CC1c2cccn2CCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,test_scaffolds
CC1c2cccn2CCN1S(=O)(=O)c1ccccc1F,test_scaffolds
CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccncc1,test_scaffolds
CC1c2cccn2CCN1S(=O)(=O)c1ccc(F)cc1F,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)CN2CCc3ccccc32)c1C,test_scaffolds
CCCc1cc(=O)[nH]c(SCc2cc(=O)n3c(C)csc3n2)n1,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
N#Cc1ccc(COC(=O)c2ccccc2N2CCCC2=O)cc1,test_scaffolds
O=C(COC(=O)c1cnn(-c2ccccc2)c1)Nc1ccc(F)cc1,test_scaffolds
Cc1ccsc1C=c1sc(=CC(=O)C(C)(C)C)[nH]c1=O,test_scaffolds
Cc1csc(=O)n1CC(=O)OCC(=O)NC1(C#N)CCCC1,test_scaffolds
CC1CCc2nc(NC(=O)c3ccc(=O)n(C)n3)sc2C1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)cc1N(C)S(C)(=O)=O,test_scaffolds
O=C(Nc1ccccc1-n1cnnn1)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CCCC(=O)Nc1ccc(C(=O)Nc2nnc(CC)s2)cc1,test_scaffolds
C=CCNC(=O)CSc1nc(-c2ccccc2)cs1,test_scaffolds
CCC(Oc1ccccc1)C(=O)NCc1cccs1,test_scaffolds
O=C(Cc1ccccc1)Nc1cccc(-n2cnnn2)c1,test_scaffolds
CC(=O)Nc1ccc(SCCOc2ccccc2)cc1,test_scaffolds
COC(=O)c1ccc(CSc2ccc(NC(C)=O)cc2)o1,test_scaffolds
c1ccc(OCCOCCn2nc3ccccc3n2)cc1,test_scaffolds
NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccs2)c1,test_scaffolds
CC(NC(=O)Cc1cccc2ccccc12)C(=O)NC1CC1,test_scaffolds
Cc1nc(SCCO)c2c(-c3cccs3)csc2n1,test_scaffolds
COc1ccc(O)c(C(=O)c2cnn(C(=O)CN3CCCC3=O)c2)c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(OC(F)F)cc1,test_scaffolds
CCn1nnc2cc(C(=O)N3CCC(C(=O)OC)CC3)ccc21,test_scaffolds
O=C1c2ccccc2S(=O)(=O)N1Cc1nnc(-c2ccccc2)o1,test_scaffolds
CN(CC(=O)N1CCCC1)S(=O)(=O)c1cccc(Cl)c1,test_scaffolds
Cc1ccc(OCCNC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1,test_scaffolds
O=C1CN(C(=O)CCC(=O)c2ccc(Br)cc2)CCN1,test_scaffolds
CN(C)C(=O)CCSc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
Cc1cc(C(=O)CCC(=O)NCc2ccccc2F)c(C)s1,test_scaffolds
CCc1cccc(NC(=O)CSc2n[nH]c(N)n2)c1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccc(Cl)cc1Cl,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)n[nH]1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(Cl)ccc1-n1cncn1,test_scaffolds
Cc1csc(C(C#N)C(=O)COC(=O)c2n[nH]c3ccccc23)n1,test_scaffolds
Nc1nc(SCc2cc3c(cc2Br)OCCO3)n[nH]1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccc(F)cc1Cl,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccccc1F,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1cccc(C#N)c1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1cc(Cl)ccc1Cl,test_scaffolds
Cc1cccc(NC(=O)C(C)Sc2n[nH]c(N)n2)c1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccccc1C#N,test_scaffolds
CSc1ccccc1NC(=O)C(C)Sc1n[nH]c(N)n1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccc2ccccc2c1,test_scaffolds
Cc1cc(C)c(NC(=O)C(C)Sc2n[nH]c(N)n2)c(C)c1,test_scaffolds
Cc1cccc(NC(=O)CSc2n[nH]c(N)n2)c1C,test_scaffolds
COc1cccc(NC(=O)CSc2n[nH]c(N)n2)c1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc(Br)cc2F)n[nH]1,test_scaffolds
CCOc1ccccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
CCc1cccc(CC)c1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
Cc1ccc(NC(=O)CSc2n[nH]c(N)n2)c(Cl)c1,test_scaffolds
CCc1ccccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
Cc1nn(CC(=O)N2CCCCCC2)c(C)c1S(=O)(=O)N(C)C,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n[nH]1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)n[nH]1,test_scaffolds
Nc1nc(SCC(=O)Nc2cccc(Cl)c2Cl)n[nH]1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc(Cl)cc2F)n[nH]1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
O=C(CCc1ccccc1O)N1CCN(c2ncccn2)CC1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)NCc1nnc2ccccn12,test_scaffolds
O=C(Nc1nnc(C2CC2)s1)c1ccc2c(c1)CCC2,test_scaffolds
O=C(Nc1ccc2c(c1)OCCCO2)c1cncn1-c1ccccc1,test_scaffolds
O=C(c1ccc(-n2cccn2)cc1)N1CCCC1c1cccs1,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2N2CCCC2)no1,test_scaffolds
COc1ccc(C(=O)OCc2nc(-c3ccccc3)no2)cc1OC,test_scaffolds
Cc1ccc(CN(C)C(=O)CSc2nnnn2C)cc1,test_scaffolds
CCCn1c(SCc2cn3cccc(C)c3n2)n[nH]c1=O,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)COc2cccc(C#N)c2)c1C,test_scaffolds
Cc1cc2ccccc2n1CC(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
Cc1cccc(C)c1NC(=O)Cn1c(C)cc2ccccc21,test_scaffolds
CCc1ccc(C(=O)Nc2nnc(CC)s2)cc1,test_scaffolds
CNC(=O)CSc1nc2ccccc2n1-c1ccccc1,test_scaffolds
COc1ccc(C)cc1NC(=O)CSc1nc2ncccc2[nH]1,test_scaffolds
Cc1cccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c1,test_scaffolds
O=S(=O)(NCCc1c[nH]cn1)c1cccc2cccnc12,test_scaffolds
O=C(Cc1ccc(-c2ccccc2)cc1)NCc1ccncc1,test_scaffolds
COC(=O)c1c(NC(=O)CNc2ccccc2OC)sc(C)c1C,test_scaffolds
Cc1nc2cc(C(=O)OCC(N)=O)ccc2n1-c1ccccc1,test_scaffolds
Cc1cc(C)c2nc(SC(C)C(N)=O)cc(C)c2c1,test_scaffolds
Cc1oc2c(C)c3oc(=O)c(CC(=O)NC4CC4)c(C)c3cc2c1C,test_scaffolds
CNC(=O)CCSc1nc(-c2ccccc2)cs1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2c(C)noc2C)cc1,test_scaffolds
COc1ccc(S(N)(=O)=O)cc1C(=O)NCCCc1ccccc1,test_scaffolds
COC(=O)c1cc(-c2ccccc2)sc1NC(=O)CC#N,test_scaffolds
COc1ccccc1NC(=O)Cn1c(C)cc2ccccc21,test_scaffolds
COc1cccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1OC,test_scaffolds
Cn1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)nc2ccccc21,test_scaffolds
Cn1c(SCCC(=O)N2CCCC2)nc2ccccc21,test_scaffolds
O=S(=O)(CC1CSc2nc3ccccc3n21)c1ccccc1,test_scaffolds
O=C(CCc1nc2ccccc2c(=O)[nH]1)NC1CCCC1,test_scaffolds
CCOc1ccc(NC(=O)Cn2ccc3ccccc32)cc1,test_scaffolds
O=C(COc1ccc(Cl)c2cccnc12)N1CCOCC1,test_scaffolds
NC(=O)CCOc1ccc(Cl)c2cccnc12,test_scaffolds
O=C(CCOc1ccc(Cl)c2cccnc12)N1CCCC1,test_scaffolds
CC(C)n1cc(C(=O)N(CC(=O)NC(C)(C)C)C2CCCC2)cn1,test_scaffolds
CCn1ncc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)c1C,test_scaffolds
CN(C)S(=O)(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CCCC(C)c1nnc(NC(=O)c2ccc(NC(=O)CC)cc2)s1,test_scaffolds
CCCc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1,test_scaffolds
CCn1cc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cn1,test_scaffolds
COc1ccc(CCN(C)C(=O)Nc2ccc(F)cc2)cc1OC,test_scaffolds
CC(=O)NCCC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,test_scaffolds
O=C(COc1ccccc1)NCC(=O)NC1CCCc2ccccc21,test_scaffolds
COc1ccccc1OCCNC(=O)C1(c2ccc(Cl)cc2)CC1,test_scaffolds
N#Cc1c(NC(=O)COC(=O)C2CCC2)sc2c1CCC2,test_scaffolds
NC(=O)c1c(NC(=O)COC(=O)C2CCC2)sc2c1CCC2,test_scaffolds
C=CCSc1nnc(NC(=O)c2cc(F)cc(F)c2)s1,test_scaffolds
Cc1c(NC(=O)Cc2c(F)cccc2Cl)cccc1-n1cnnn1,test_scaffolds
O=C(OCc1cccc(S(=O)(=O)N2CCOCC2)c1)C1CCC1,test_scaffolds
CC(NC(=O)COC(=O)C1CCC1)c1ccccc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)C2CCCC2)cc1,test_scaffolds
CC(OC(=O)C1CC1C)C(=O)c1c[nH]c2ccccc12,test_scaffolds
CC(OC(=O)C1CCCC1)C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
O=C(OCc1cc(=O)oc2cc(O)ccc12)C1CCCC1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)C2CCCC2)cc1,test_scaffolds
CC(OC(=O)C1CC1C)C(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
COc1cc(NC(=O)NC2CCCCC2)cc(OC)c1,test_scaffolds
COc1ccc(NC(=O)COC(=O)C2CC2C)cc1OC,test_scaffolds
COc1ccc(CNC(=O)COC(=O)C2CC2C)cc1,test_scaffolds
CC(NC(=O)CSc1nnnn1C)c1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)CSc2nnnn2C)cc1C,test_scaffolds
Cn1nnnc1SCc1cc2c(cc1Br)OCCO2,test_scaffolds
CC(Sc1nnnn1C)C(=O)N(C)Cc1ccccc1,test_scaffolds
Cn1nnnc1SCc1ncc(-c2ccccc2)o1,test_scaffolds
COc1ccccc1CNC(=O)CSc1nnnn1C,test_scaffolds
COc1cccc(CN(C)C(=O)CSc2nnnn2C)c1,test_scaffolds
CCOc1ccc(CN(C)C(=O)CSc2nnnn2C)cc1,test_scaffolds
CC(C)Cc1ccc(C(C)NC(=O)CSc2nnnn2C)cc1,test_scaffolds
CC(NC(=O)CSc1nnnn1C)c1ccccc1Cl,test_scaffolds
Cc1cc(=O)[nH]c(SCCOc2ccccc2C)n1,test_scaffolds
Cc1ccc(CNC(=O)CCC(=O)Nc2cccc(C)c2C)cc1,test_scaffolds
O=C(c1ccc(Br)cc1)C1C2C(=O)C3OCC(O3)C12,test_scaffolds
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1cc(C)on1,test_scaffolds
CCCCCc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,test_scaffolds
Cc1ccccc1N(CC(=O)Nc1sccc1C#N)S(C)(=O)=O,test_scaffolds
N#Cc1ccsc1NC(=O)c1cc(C2CC2)nc2ccccc12,test_scaffolds
COc1ccccc1CCC(=O)Nc1ccc2c(c1)OCCCO2,test_scaffolds
Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)c(C)c1,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(SC)cc1)n2C,test_scaffolds
Cc1nnc(NC(=O)COc2ccc(F)cc2Cl)s1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)Nc1ccccc1N1CCCC1,test_scaffolds
O=C1OC(C(=O)Nc2ccc3c(c2)CCC3)Cc2ccccc21,test_scaffolds
Cc1ccc(N2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,test_scaffolds
N#Cc1ccccc1CSc1nnnn1-c1ccc(Cl)cc1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NC1CCSc2ccccc21,test_scaffolds
Cc1cc(C(=O)NC2CCSc3ccccc32)c(C)o1,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)c1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(Br)cc1,test_scaffolds
CCCCCc1nnc(NC(=O)c2cccc(C#N)c2)s1,test_scaffolds
CCCCn1nnnc1CSc1nc2ccc(OC)cc2[nH]1,test_scaffolds
O=C(Nc1ccc(F)c(F)c1F)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CCc1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CSc1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
COc1ccccc1OCCC(=O)C(C#N)c1nc2ccccc2[nH]1,test_scaffolds
COc1ccc(COC(=O)CCn2ccnc2)cc1,test_scaffolds
O=C(Cn1c(CCCO)nc2ccccc21)NCc1ccco1,test_scaffolds
Cc1cc(NC(=O)Cn2c(C)csc2=O)ccc1Br,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)csc2=O)c(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)csc2=O)cc1Cl,test_scaffolds
CCOc1ccc(NC(=O)Cn2c(C)csc2=O)cc1,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)csc2=O)c(C)c1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)NCc2cccc(Cl)c2)c1C,test_scaffolds
CC(C)NC(=O)CCc1nc2ccccc2n1-c1ccccc1,test_scaffolds
c1ccc2c(c1)SCc1nnc(Cn3cnc4ccccc43)n1-2,test_scaffolds
Cc1cc(C(=O)CCC(=O)NCc2ccco2)c(C)s1,test_scaffolds
O=C(CCn1ccnc1)OCc1ccc(Cl)cc1,test_scaffolds
Nc1nc(SCCSc2ccccc2F)n[nH]1,test_scaffolds
O=C(COC(=O)c1cc2c(s1)CCC2)c1ccc[nH]1,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)Cn2c(C)csc2=O)c1,test_scaffolds
CCc1ccccc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
Cc1cc(OCC(=O)NC2CCCCCC2)no1,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)OCc1ccc(C#N)cc1,test_scaffolds
Cn1nc(C(=O)NCc2nc3ccccc3n2C)c2ccccc2c1=O,test_scaffolds
N#Cc1ccc(COC(=O)c2cc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
Cc1ccc(Nc2nc(N)nc(COC(=O)c3cccn3C)n2)cc1,test_scaffolds
O=C1CN(C(=O)CN2CCCc3ccccc32)c2ccccc2N1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1cc(F)c(F)c(F)c1F,test_scaffolds
O=C(CCc1nc2ccccc2[nH]1)OCc1nc2ccccc2s1,test_scaffolds
CCc1nnc(NC(=O)C(C)Oc2cccc(C)c2)s1,test_scaffolds
Cc1cc(C)cc(NC(=O)Cn2c(C)csc2=O)c1,test_scaffolds
Cc1cc(C)n2c(SCC(=O)c3ccc[nH]3)nnc2n1,test_scaffolds
CCOC(=O)Nn1c(C)nnc1Cc1ccccc1,test_scaffolds
CCOC(=O)c1c[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,test_scaffolds
CCOC(=O)c1ccccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
CCOc1ccccc1-n1nnnc1SCc1ccccc1C#N,test_scaffolds
O=C(CCc1nc2ccccc2[nH]c1=O)NCCOc1ccccc1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)Nc1nc2ccccc2[nH]1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1nc2ccccc2[nH]1,test_scaffolds
CC(C)C(NC(=O)CCc1ccco1)c1nc2ccccc2[nH]1,test_scaffolds
CC(C)OCc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,test_scaffolds
O=C(CCn1[nH]c(=O)ccc1=O)Nc1ccc(-n2cnnn2)cc1,test_scaffolds
O=C1NCCCC1C(=O)c1cc(-c2ccccc2)nc2ccccc12,test_scaffolds
CCOC(=O)c1nn(-c2ccccc2)c2c1CCCC2,test_scaffolds
Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1,test_scaffolds
COCc1cc(C)nc2sc(-c3nnc(C)o3)c(N)c12,test_scaffolds
CC1(C)OC(=O)N2CCn3c(cc4ccccc43)C21C,test_scaffolds
C=CCOC(=O)c1sc2nc(C)c(C)c(C)c2c1N,test_scaffolds
Cc1sc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N(C)C,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(Cl)cc1,test_scaffolds
NC(=O)c1ccccc1NC(=O)CCn1cnc2ccccc2c1=O,test_scaffolds
Cc1c(CC(=O)NCc2ccco2)c(=O)oc2cc(O)cc(O)c12,test_scaffolds
COC(=O)c1c(NC(=O)NC(C)C)sc2c1CCC2,test_scaffolds
Cc1ccc(C(=O)C2CC(=O)N=C(N3CCOCC3)N2)cc1,test_scaffolds
NC(=O)c1c(NC(=O)NCCO)sc2c1CCC2,test_scaffolds
COCc1nnc2n1N=C(c1ccccc1)CS2,test_scaffolds
O=C1C(=O)N(Cc2cccnc2)c2ccc(Cl)cc21,test_scaffolds
Cn1c(CNC(=O)CNC(=O)c2ccc(F)cc2)cc(=O)n(C)c1=O,test_scaffolds
c1ccc(SCc2nnc3sc(-c4ccccn4)nn23)cc1,test_scaffolds
Fc1ccc(OCc2nnc3sc(C=Cc4ccco4)nn23)cc1,test_scaffolds
Cc1c(C)n(Cc2ccccc2)c2ncnc(NCCO)c12,test_scaffolds
COC(=O)c1c(NC(=O)N(C)CCO)sc2c1CCC2,test_scaffolds
COC(=O)c1c(NC(=O)NCCO)sc2c1CCC2,test_scaffolds
CC1CN(c2cnn(C(C)C)c(=O)c2Cl)CC(C)O1,test_scaffolds
CN1CC(c2nc3ccccc3n2CCCc2ccccc2)CC1=O,test_scaffolds
NC(=O)c1c(NC(=O)NCCOCCO)sc2c1CCC2,test_scaffolds
O=C(C1COc2ccccc2O1)N(Cc1cccnc1)C1CC1,test_scaffolds
CC(NC(=O)Cc1ccc(F)cc1)c1nc2ccccc2[nH]1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2nc3ccccc3[nH]2)cc1,test_scaffolds
CC1(C)CC(=O)c2cc(C(=O)NCc3ccccc3)c(=O)[nH]c2C1,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)Nc3ccccn3)cc21,test_scaffolds
CC1(C)CC(=O)c2cc(C(=O)Nc3ccccn3)c(=O)[nH]c2C1,test_scaffolds
Cc1nc2nc(CCNC(=O)c3ccco3)cn2nc1C,test_scaffolds
COC(=O)CSc1nnc(Cn2c(C)nc3ccccc32)n1N,test_scaffolds
CCOC(=O)C1(Cc2ccccc2)C(=O)NCC1c1ccccc1,test_scaffolds
O=C1CCCc2[nH]c(-c3ccc4c(c3)OCO4)c(O)c21,test_scaffolds
CCOc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C(C)C,test_scaffolds
Cc1c(Cl)cc(Cl)cc1S(=O)(=O)NCCCn1ccnc1,test_scaffolds
C(=Cc1nn2c(-c3ccncc3)nnc2s1)c1cccs1,test_scaffolds
Cc1nnc(Sc2ccc(Cl)cc2N)n1C,test_scaffolds
Cn1c(=O)n(C)c2cc(NC(=O)CCc3ccccc3F)ccc21,test_scaffolds
O=c1[nH]c2cccc(Cl)c2c(=O)c2ccccc12,test_scaffolds
COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O,test_scaffolds
COCc1nnc(NC(=O)c2ccccc2O)s1,test_scaffolds
Cc1ccc(NC(=O)c2c(C)noc2N)cc1Cl,test_scaffolds
CCc1nccn1S(=O)(=O)c1nc(C)c(Cl)c(C)c1C#N,test_scaffolds
c1ccc2nc(-c3nn4c(-c5ccncc5)nnc4s3)ccc2c1,test_scaffolds
CCn1cc(C(=O)NC(C)C(=O)OC)c(=O)c2cc3c(cc21)OCO3,test_scaffolds
COc1ccc(S(=O)(=O)NCC(=O)Nc2cccc(F)c2)cc1,test_scaffolds
Cn1cc(C(=O)NS(=O)(=O)N2CCCC2)c2ccccc21,test_scaffolds
NC(=O)c1c(NC(=O)NCc2ccco2)sc2c1CCCC2,test_scaffolds
Cn1c(CNC(=O)CNC(=O)c2ccccc2F)cc(=O)n(C)c1=O,test_scaffolds
Cc1c(C)n(Cc2ccco2)c2ncn3nc(-c4ccco4)nc3c12,test_scaffolds
COc1ccc(N(Cc2ccco2)C(=O)N(C)C)cc1OC,test_scaffolds
CCOC(=O)c1c(NC(=O)NCc2ccco2)sc2c1CCCC2,test_scaffolds
O=c1c(-c2ccccc2)nnc2sc(-c3ccncc3)nn12,test_scaffolds
O=C(NCc1ccccn1)c1cccnc1-c1nc2ccccc2s1,test_scaffolds
COC(=O)c1c(NC(=O)NCCCO)sc2c1CCC2,test_scaffolds
Cn1c(=O)oc2ccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)cc21,test_scaffolds
Cn1c(=O)oc2ccc(S(=O)(=O)Nc3ccc(CC#N)cc3)cc21,test_scaffolds
O=C(C1CC1)N(Cc1ccccc1)Cc1ccco1,test_scaffolds
CCOc1ccc(-c2csc(NC(C)COC)n2)cc1,test_scaffolds
COCC(C)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CC(C)CNc1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
O=C1C(=O)N(Cc2cccnc2)c2ccc(Br)cc21,test_scaffolds
CCc1ccc2c(c1)C(=O)C(=O)N2Cc1cccnc1,test_scaffolds
Cc1ccc(Cl)c2c1N(Cc1cccnc1)C(=O)C2=O,test_scaffolds
Cc1ccc2c(c1)C(=O)C(=O)N2Cc1cccnc1,test_scaffolds
O=C(Cn1ccc2ccccc21)Nc1ccc2c(c1)OCO2,test_scaffolds
Cc1ccccc1CN(C)C(=O)c1ccc2nccnc2c1,test_scaffolds
CN(Cc1ccncc1)C(=O)c1ccc2ccccc2n1,test_scaffolds
COc1ccc(C)cc1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1,test_scaffolds
Cc1nnc(SCC(=O)Nc2cccc3c2CCCC3)s1,test_scaffolds
CCn1cnc2cc(NC(=O)C3CCCCC3)ccc21,test_scaffolds
Cc1sc(C(=O)Nc2nncs2)cc1S(=O)(=O)N(C)C,test_scaffolds
Cc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)C)c(C)s2)s1,test_scaffolds
Cc1cc(NC(=O)c2cc(S(=O)(=O)N(C)C)c(C)s2)no1,test_scaffolds
Cc1sc(C(=O)Nc2ccon2)cc1S(=O)(=O)N(C)C,test_scaffolds
Cc1sc(C(=O)Oc2cccnc2)cc1S(=O)(=O)N(C)C,test_scaffolds
Cn1c(=O)c2sccc2n(CC(=O)NCCC2=CCCCC2)c1=O,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)Nc2cc(C)on2)sc1C,test_scaffolds
CCCNS(=O)(=O)c1cc(C(=O)Nc2cc(C)on2)sc1C,test_scaffolds
Cc1cc(NC(=O)c2cc(S(N)(=O)=O)c(C)s2)no1,test_scaffolds
CCNS(=O)(=O)c1cc(C(=O)Nc2cc(C)on2)sc1C,test_scaffolds
Cc1cc(NC(=O)c2cc(S(=O)(=O)NC(C)C)c(C)s2)no1,test_scaffolds
CN(C)S(=O)(=O)c1csc(C(=O)Nc2nncs2)c1,test_scaffolds
Cc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)C)cs2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)C)cs2)s1,test_scaffolds
Cc1cc(NC(=O)c2cc(S(=O)(=O)N(C)C)cs2)no1,test_scaffolds
CN(C)S(=O)(=O)c1csc(C(=O)Nc2ccon2)c1,test_scaffolds
CN(C)S(=O)(=O)c1csc(C(=O)Nc2cccnc2)c1,test_scaffolds
CCN(C)S(=O)(=O)c1csc(C(=O)Nc2nncs2)c1,test_scaffolds
CCN(C)S(=O)(=O)c1csc(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
CCN(C)S(=O)(=O)c1csc(C(=O)Nc2cc(C)on2)c1,test_scaffolds
CCN(C)S(=O)(=O)c1csc(C(=O)Nc2ccon2)c1,test_scaffolds
CCN(C)S(=O)(=O)c1csc(C(=O)Nc2cccnc2)c1,test_scaffolds
CCN(CC)S(=O)(=O)c1csc(C(=O)Nc2nncs2)c1,test_scaffolds
CCN(CC)S(=O)(=O)c1csc(C(=O)Nc2cc(C)on2)c1,test_scaffolds
CCN(CC)S(=O)(=O)c1csc(C(=O)Nc2ccon2)c1,test_scaffolds
CCN(CC)S(=O)(=O)c1csc(C(=O)Nc2cccnc2)c1,test_scaffolds
O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCCC2)cs1,test_scaffolds
COCCN(C)S(=O)(=O)c1csc(C(=O)Nc2ccon2)c1,test_scaffolds
CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cn2)cs1,test_scaffolds
CNS(=O)(=O)c1csc(C(=O)Nc2cc(C)on2)c1,test_scaffolds
Cc1cc(NC(=O)c2cc(S(=O)(=O)NC(C)(C)C)cs2)no1,test_scaffolds
CCCNS(=O)(=O)c1csc(C(=O)Nc2cc(C)on2)c1,test_scaffolds
Cc1cc(NC(=O)c2cc(S(N)(=O)=O)cs2)no1,test_scaffolds
CCNS(=O)(=O)c1csc(C(=O)Nc2cc(C)on2)c1,test_scaffolds
Cc1cc(NC(=O)c2cc(S(=O)(=O)NC(C)C)cs2)no1,test_scaffolds
COCCNS(=O)(=O)c1csc(C(=O)Nc2cc(C)on2)c1,test_scaffolds
CCC(C)NS(=O)(=O)c1csc(C(=O)Nc2cc(C)on2)c1,test_scaffolds
Cc1cc(C)c(C(=O)CSc2n[nH]c(N)n2)c(C)c1,test_scaffolds
Cc1cc(C)c(NC(=O)CSc2n[nH]c(N)n2)c(C)c1,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
CC(=O)Nc1nc(-c2cccc(Cl)c2)c(C)s1,test_scaffolds
CCNS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2cnc3sccn3c2=O)c1,test_scaffolds
CC(C)c1nc2ccc(-c3nc4ccc(N)cc4o3)cc2[nH]1,test_scaffolds
COc1ccc2c(Cc3ccccc3)nc(=O)[nH]c2c1,test_scaffolds
Cc1c(C(=O)N2CCOCC2)c(CC(C)C)nn1Cc1ccccc1,test_scaffolds
CC(C)c1c(C(=O)N2CCOCC2)cnn1Cc1ccccc1,test_scaffolds
CSc1ncc(Cl)c(C(=O)Nc2cccc(C)n2)n1,test_scaffolds
CCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(Nc1ccccc1C(=O)NCC1CCCO1)c1ccncc1,test_scaffolds
CCOC(=O)N1CCN(c2nc3c(c(=O)[nH]2)CCC3)CC1,test_scaffolds
CSc1ncc(Cl)c(C(=O)Nc2ccccn2)n1,test_scaffolds
CSc1ncc(Cl)c(C(=O)Nc2ncccc2C)n1,test_scaffolds
CSc1ncc(Cl)c(C(=O)Nc2ccc(C)cn2)n1,test_scaffolds
CCC(C)NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
C=CCn1c(Cc2ccccc2)nnc1SCC(N)=O,test_scaffolds
CCOC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1cccc(-c2noc(CNC(=O)N3CCOCC3)n2)c1,test_scaffolds
Cc1ccc2cccc(NC(=O)COc3ccccc3Cl)c2n1,test_scaffolds
CSc1ncc(Cl)c(C(=O)N2CCCCC2)n1,test_scaffolds
CCNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COc1ccc(S(=O)(=O)NC(C)C(=O)N2CCCC2)cc1Cl,test_scaffolds
COc1ccc(S(=O)(=O)NC(C)C(=O)N2CCCC2)cc1C,test_scaffolds
O=C(NCc1cccnc1)c1cc2cc(Cl)cc(Cl)c2oc1=O,test_scaffolds
COc1ccc(C(N)=O)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCc1nnc2sc(-c3cccc(NC(=O)c4ccco4)c3)nn12,test_scaffolds
O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccncc1,test_scaffolds
CCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(Nc1cccc(-c2noc(-c3ccncc3)n2)c1)c1ccco1,test_scaffolds
C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)N1CCOCC1,test_scaffolds
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccccc2)CC1,test_scaffolds
CC(C)(C)C1CCCCC1NC(=O)c1ccncc1,test_scaffolds
COc1ccccc1CC(=O)NCc1ccc(OC)c(OC)c1,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3)c(C)s2)CC1,test_scaffolds
CC(=O)N1CCC(C(=O)N2CC(C)OC(C)C2)CC1,test_scaffolds
CCC(NC(=O)Cc1ccccc1OC)c1ccccc1,test_scaffolds
COc1ccc(NC(=O)NCCc2ccccc2OC)cc1,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccc(OC)cc2OC)cc1,test_scaffolds
CC(C)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1cc(C)c(C(=O)Nc2nnc(C(F)(F)F)s2)c(C)c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccccc1C#N,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccccc2F)cc1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3[nH]ncc3c2)cc1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)NCC1CCCO1,test_scaffolds
CCOc1ccc(NC(=O)N2CCN(c3ncccn3)CC2)cc1,test_scaffolds
CCOc1ccc(CC(=O)NC(CC)c2ccccc2)cc1,test_scaffolds
CCn1cc(S(=O)(=O)N2CCN(C(=O)C3CCCO3)CC2)cn1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)NCC2CCCCC2)c1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(F)cc2Cl)s1,test_scaffolds
CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccn1,test_scaffolds
Cc1ccccc1CC(=O)NCc1ccccc1F,test_scaffolds
O=S(=O)(NCC1CCCCC1)c1ccccc1,test_scaffolds
Cc1cccc(-c2nc(CNC(=O)C3CCC3)cs2)c1,test_scaffolds
CCOC(=O)c1c(C)nsc1NC(=O)C1CCC1,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1,test_scaffolds
CC(NC(=O)Nc1cccc(Cl)c1Cl)C1CCCO1,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccccc2OC)cc1,test_scaffolds
CCn1cc(S(=O)(=O)NCc2cccnc2)cn1,test_scaffolds
COc1ccc(NC(=O)NC2CCC(C)CC2)c(OC)c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1,test_scaffolds
Cc1ccc(NC(=O)N2CCN(c3ncccn3)CC2)c(C)c1,test_scaffolds
COc1cccc(C(C)NC(=O)Cc2ccccc2)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)NC(C)C2CCCO2)c1,test_scaffolds
Cc1ccccc1CC(=O)NCc1ccc(F)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2C)cc1OC,test_scaffolds
CC(NC(=O)Nc1ccc(F)c(Cl)c1)C1CCCO1,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(CC)s2)c(OCC)c1,test_scaffolds
O=C(Cc1ccc(Br)cc1)Nc1ccc2[nH]ncc2c1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1ccc2[nH]ncc2c1,test_scaffolds
COc1ccccc1CC(=O)Nc1ccc2[nH]ncc2c1,test_scaffolds
O=C(Cc1ccccc1F)Nc1ccc2[nH]ncc2c1,test_scaffolds
Cn1ccnc1SCC(=O)Nc1nnc(C2CCCCC2)s1,test_scaffolds
CCn1c(Oc2cccc(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
Cc1nc(SCC(=O)NCc2ccccc2)[nH]c1-c1ccccc1,test_scaffolds
CCCCc1ccc(-c2noc3nc(C)[nH]c(=O)c23)s1,test_scaffolds
Cc1cc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)no1,test_scaffolds
CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COc1cc(S(=O)(=O)N2CCCC2)c(OC)cc1C,test_scaffolds
Cc1cc(NC(=O)c2cccc(-n3cnnc3)c2)ccc1O,test_scaffolds
Cc1cc(O)ccc1NC(=O)c1cccc(-n2cnnc2)c1,test_scaffolds
CN(C)C(=O)c1ccccc1NC(=O)C1CCCCC1,test_scaffolds
CCN(CC(=O)Nc1c(C)cccc1C)S(=O)(=O)c1ccccc1,test_scaffolds
CC(C)c1ccc(O)c(NC(=O)c2cccc(-n3cnnc3)c2)c1,test_scaffolds
CC(=O)Nc1ccccc1OC(=O)c1cccc(C)c1,test_scaffolds
CCc1ccc(OC)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1ccccc1NC(=O)N1CCN(c2ncccn2)CC1,test_scaffolds
CC(Oc1ccccc1)C(=O)Nc1ccccc1C(=O)N1CCCC1,test_scaffolds
Cc1nn(Cc2nc(-c3ccccc3)no2)c(C)c1Br,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(-n3cnnc3)cc2Cl)s1,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)c1C,test_scaffolds
Cc1ccc(-c2cn3ccccc3n2)cc1NC(=O)c1ccco1,test_scaffolds
CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)N1CCCC1,test_scaffolds
O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(-n2cnnc2)c1,test_scaffolds
Cc1ccc2cccc(NC(=O)COc3ccccc3C)c2n1,test_scaffolds
COc1cc(S(=O)(=O)n2nnc3ccccc32)c(OC)cc1C,test_scaffolds
COc1ccc(NC(=O)c2cccc(-n3cnnc3)c2)cc1OC,test_scaffolds
CCC(C)(C)c1nnc(NC(=O)c2cccs2)s1,test_scaffolds
CCC(C)c1ccc(O)c(NC(=O)c2cccc(-n3cnnc3)c2)c1,test_scaffolds
O=C(Nc1cccc(O)c1)c1cccc(-n2cnnc2)c1,test_scaffolds
COc1nc2ccccc2nc1CCC(=O)NCc1ccco1,test_scaffolds
COc1ccc(NC(=O)c2cccc(-n3cnnc3)c2)c(OC)c1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
COc1ccccc1C(=O)Oc1ccccc1NC(C)=O,test_scaffolds
CCOc1ccc(NC(=O)c2cccc(-n3cnnc3)c2)cc1,test_scaffolds
Cc1cc(NC(=O)c2ccc(-n3cnnc3)cc2Cl)no1,test_scaffolds
CCCN1C(=O)C(O)(CC(=O)c2cccs2)c2cc(Cl)ccc21,test_scaffolds
O=C(NCCSc1ccccc1)c1ccc(-n2cnnc2)cc1,test_scaffolds
O=C(NC1CCCCCC1)c1cccc(-n2cnnc2)c1,test_scaffolds
CCc1ccc(OC)c(S(=O)(=O)n2nnc3ccccc32)c1,test_scaffolds
CSc1ccccc1C(=O)Nc1nnc(C)s1,test_scaffolds
c1ccc(-c2nnc(CSc3ncn[nH]3)o2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(C)(C)C,test_scaffolds
N#Cc1ccc(NC(=O)c2cccc(-n3cnnc3)c2)cc1,test_scaffolds
COc1cc(C)c(Cl)cc1S(=O)(=O)NCCCn1ccnc1,test_scaffolds
Cc1nc2ccccc2c(=O)n1CC(=O)c1cccs1,test_scaffolds
NC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
CCCSc1ccccc1C(=O)Nc1nnc(C)s1,test_scaffolds
Cc1nn(Cc2nc(-c3ccccc3)no2)c(C)c1Cl,test_scaffolds
COc1ccccc1OCCNC(=O)c1ccc(-n2cnnc2)cc1,test_scaffolds
Cc1cc2c(N)c(C(=O)NC(C)C)sc2nc1C,test_scaffolds
CCOc1cc(S(=O)(=O)N2CCCC2)c(OCC)cc1C,test_scaffolds
CCCC(=O)Nc1cccc(NC(=O)c2cccc(-n3cnnc3)c2)c1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(-n3cnnc3)cc2)s1,test_scaffolds
Cc1ccc(OCC(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,test_scaffolds
CC1CCN(C(=O)c2ccccc2NC(=O)Cc2ccccc2)CC1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCCC2)cc1Cl,test_scaffolds
O=C(Nc1ccccc1C(F)(F)F)c1cccc(-n2cnnc2)c1,test_scaffolds
CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1,test_scaffolds
CCC(C)Sc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
Cc1cc(NC(=O)c2ccc(-n3cnnc3)cc2)no1,test_scaffolds
Cc1ccc(NC(=O)c2cccc(-n3cnnc3)c2)c(C)c1,test_scaffolds
CN(C)C(=O)c1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
COc1ccc(-c2noc(Cn3nc(C)c(Cl)c3C)n2)cc1OC,test_scaffolds
O=C(NCCO)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2cccc(-n3cnnc3)c2)cc1,test_scaffolds
O=C(Nc1ccc(Br)cc1)c1cccc(-n2cnnc2)c1,test_scaffolds
O=C(Nc1cccnc1)c1ccc(-n2cnnc2)cc1,test_scaffolds
N#Cc1ccccc1NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)c1cccc(-n2cnnc2)c1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(-n3cnnc3)cc2)s1,test_scaffolds
CCCNS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cccc(-n3cnnc3)c2)cc1,test_scaffolds
Cc1ccc(NC(=O)c2cccc(-n3cnnc3)c2)cc1C,test_scaffolds
C=CCNC(=O)c1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
CN(C)C(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
O=C(NCCc1ccccc1)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
CC(CCc1ccccc1)NC(=O)c1ccccc1NS(C)(=O)=O,test_scaffolds
CSc1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
CC(C)CCS(=O)(=O)c1ccccc1C(=O)Nc1nncs1,test_scaffolds
CCCNS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
CSc1cccc(NC(=O)c2cccc(-n3cnnc3)c2)c1,test_scaffolds
C=CCSc1nnc(NC(=O)c2ccccc2C)s1,test_scaffolds
Cc1cccc(OCC(=O)Nc2cccc3ccc(C)nc23)c1,test_scaffolds
CCOC(=O)N1CCN(c2nc(C(C)C)cc(=O)[nH]2)CC1,test_scaffolds
C=C(C)CSc1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
C=CCSc1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1,test_scaffolds
CCn1cc(S(=O)(=O)Nc2ccccc2Cc2ccccc2)cn1,test_scaffolds
CCS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1nn(C)cc1S(=O)(=O)Nc1ccccc1Cc1ccccc1,test_scaffolds
Cc1cccc(=NS(=O)(=O)Cc2ccccc2Cl)[nH]1,test_scaffolds
CCc1sc(C(=O)N2CCOCC2)cc1Br,test_scaffolds
CCc1sc(C(=O)N2CC(C)OC(C)C2)cc1Br,test_scaffolds
CCCc1c(C(=O)NCc2ccccn2)cnn1Cc1ccccc1,test_scaffolds
CCc1c(C(=O)NCc2ccccn2)cnn1Cc1ccccc1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(-n3cnnc3)cc2Cl)s1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1cccc(-n2cnnc2)c1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)c1cccc(-n2cnnc2)c1,test_scaffolds
CCc1ccc(NC(=O)c2cccc(-n3cnnc3)c2)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)cc1,test_scaffolds
CSc1ncc(Cl)c(C(=O)Nc2cc(C)ccn2)n1,test_scaffolds
CCc1nnc(SCCC(=O)N2CCCC2)o1,test_scaffolds
CCn1c(SCC(N)=O)nnc1-c1csc2c1CCCC2,test_scaffolds
CCOc1ccccc1NC(=O)Cn1ccc2ccccc21,test_scaffolds
CN(C)C(=O)CC1(CC(=O)N2CCCCC2)CCCC1,test_scaffolds
CN(C)S(=O)(=O)c1ccc2nc(NC(=O)C3CC3)sc2c1,test_scaffolds
COC(=O)c1ccc(NC(=O)Cn2ccc3ccccc32)cc1,test_scaffolds
Cc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1C,test_scaffolds
Cc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1F,test_scaffolds
Cc1ccc(F)cc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
COC(=O)c1ccc(NC(=O)Cn2c(C)cc3ccccc32)cc1,test_scaffolds
Cc1nn(C)cc1S(=O)(=O)NCc1cccnc1,test_scaffolds
COc1ccccc1CC(=O)N1CCN(c2ccccc2C)CC1,test_scaffolds
Cc1cccc(CC(=O)N2CCN(c3ccccc3)CC2)c1,test_scaffolds
Cc1ccccc1CC(=O)N1CCN(c2ccccc2)CC1,test_scaffolds
COc1cccc(N2CCN(C(=O)Cc3ccccc3C)CC2)c1,test_scaffolds
CCN(Cc1ccncc1)C(=O)Cc1cccs1,test_scaffolds
CCOC(=O)c1sc(NC(=O)CSc2ccccn2)nc1C,test_scaffolds
COc1ccccc1N1CCN(C(=O)Cc2cccc(C)c2)CC1,test_scaffolds
COc1ccccc1N1CCN(C(=O)Cc2ccccc2C)CC1,test_scaffolds
O=C(NCc1cccnc1)c1nc(-c2ccccc2)no1,test_scaffolds
O=C(NCc1cccnc1)c1nc(-c2ccc(Cl)cc2)no1,test_scaffolds
O=C(NCc1cccnc1)c1nc(-c2ccc(F)cc2)no1,test_scaffolds
CCOc1ccc2oc(=O)c(C(=O)NCc3cccnc3)cc2c1,test_scaffolds
O=C(NCc1cccnc1)c1nc(-c2cccc(C(F)(F)F)c2)no1,test_scaffolds
Cc1cccc(-c2noc(C(=O)NCc3cccnc3)n2)c1,test_scaffolds
CCc1c(C)nc2nc(C)nn2c1Nc1ccccc1,test_scaffolds
Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1,test_scaffolds
CCOc1ccc2c(c1)C(=O)C(=O)N2Cc1cccnc1,test_scaffolds
COC(=O)CCSc1cc(C)nc2c(OC)cccc12,test_scaffolds
Cc1cc(C)n(-c2ncnc3c2c(C)c(C)n3CC(C)C)n1,test_scaffolds
Cn1c(CNC(=O)CNC(=O)c2cccc(F)c2)cc(=O)n(C)c1=O,test_scaffolds
COc1ccc(CCC(=O)NCCc2csc3ncnn23)cc1,test_scaffolds
CCc1cccc(C)c1NC(=O)CCn1c(=O)sc2ccccc21,test_scaffolds
CC(C)n1ncc(N2CCOCC2)c(Cl)c1=O,test_scaffolds
O=C(NS(=O)(=O)N1CCc2ccccc21)c1c[nH]c2ccccc12,test_scaffolds
OC(c1ccccc1)(c1ccccc1)c1c[nH]cn1,test_scaffolds
COc1ccc(C2CC(=O)n3c(nc4ccccc43)N2)cc1,test_scaffolds
c1nc(Nc2ccc3c(c2)OCO3)c2nc[nH]c2n1,test_scaffolds
NC(=O)CSc1nc(=O)cc(N)n1-c1ccc(F)cc1,test_scaffolds
Cc1csc(Nc2nc(N)c(C(=O)Nc3ccccc3)o2)n1,test_scaffolds
CCOCCCNC(=O)c1cc2c(=O)oc3ccccc3c2s1,test_scaffolds
CCOc1ccccc1N(C)C(=O)c1cn(C)c(=O)c2ccccc12,test_scaffolds
Cn1cc(C(=O)Nc2ccc(C#N)cc2)c2ccccc2c1=O,test_scaffolds
CCc1cccc(NC(=O)c2cn(C)c(=O)c3ccccc23)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cn(C)c(=O)c3ccccc23)cc1,test_scaffolds
CCc1ccccc1NC(=O)c1cn(C)c(=O)c2ccccc12,test_scaffolds
Cc1ccccc1NC(=O)c1cn(C)c(=O)c2ccccc12,test_scaffolds
CSc1cccc(NC(=O)c2cn(C)c(=O)c3ccccc23)c1,test_scaffolds
CCN(C(=O)c1cn(C)c(=O)c2ccccc12)c1ccccc1F,test_scaffolds
Cc1ccccc1N(C)C(=O)c1cn(C)c(=O)c2ccccc12,test_scaffolds
CN(C(=O)c1cn(C)c(=O)c2ccccc12)c1ccccc1F,test_scaffolds
C=CCN(C(=O)c1cn(C)c(=O)c2ccccc12)c1ccccc1,test_scaffolds
CCN(C(=O)c1cn(C)c(=O)c2ccccc12)c1ccccc1,test_scaffolds
COc1ccc(CNC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)NC(C)C1CCCO1,test_scaffolds
CC(C)n1c(SCC(=O)NCc2ccco2)nnc1-c1ccco1,test_scaffolds
CCOc1ccc(S(=O)(=O)n2cccc2)cc1,test_scaffolds
COc1ccc(OC)c(NC(=O)NCCc2ccc(F)cc2)c1,test_scaffolds
CCOc1ccc(C(=O)Nc2nncs2)c(OCC)c1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(Cl)cc1Cl,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(Br)cc1,test_scaffolds
Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccn1,test_scaffolds
Cc1cccc(CC(=O)NCc2ccc(F)cc2)c1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2C)cc1,test_scaffolds
CCn1c(Cc2ccc(Cl)cc2)nnc1SCC(N)=O,test_scaffolds
COC(=O)c1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
CCn1cc(S(=O)(=O)n2c(C)nc3ccccc32)cn1,test_scaffolds
O=C(NCC1CCCO1)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
Cc1cccc(CC(=O)NCc2ccccc2F)c1,test_scaffolds
O=C(Nc1ccc(Br)cc1Cl)NC1CC1,test_scaffolds
COc1ccc(S(=O)(=O)n2cccc2)c(OC)c1,test_scaffolds
O=C(NCC1CCCO1)Nc1cccc(Cl)c1Cl,test_scaffolds
CC(NC(=O)Nc1ccc(Cl)cc1)C1CCCO1,test_scaffolds
COc1cccc(NC(=O)N2CCN(c3ncccn3)CC2)c1,test_scaffolds
CCOc1ccccc1NC(=O)NC(C)C1CCCO1,test_scaffolds
COc1ccc(NC(=O)NC(C)C2CCCO2)c(OC)c1,test_scaffolds
CCn1c(Cc2ccc(OC)cc2)nnc1SCC(N)=O,test_scaffolds
CCCn1c(SCC(N)=O)nnc1-c1csc2c1CCCC2,test_scaffolds
CCC(NC(=O)Cc1ccccc1C)c1ccccc1,test_scaffolds
COc1cccc(C(C)NC(=O)Cc2ccccc2OC)c1,test_scaffolds
CC(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(OC)c(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
CC(NC(=O)NCc1ccccc1)c1ccccc1,test_scaffolds
Cn1c(SCC(=O)Nc2ccccc2O)nnc1-c1ccco1,test_scaffolds
O=S(=O)(c1ccc(F)c(F)c1)N1CCc2ccccc21,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccccc2)cc1,test_scaffolds
CC(NS(=O)(=O)c1ccc2ccccc2c1)C1CCCO1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCC(C)CC1,test_scaffolds
C=CCNC(=O)c1ccccc1NC(=O)C1CCCCC1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NCC(C)C,test_scaffolds
COc1ccc(NC(=O)NC(C)C2CCCO2)cc1,test_scaffolds
CCc1cc(C(=O)NC(C)C2CCCO2)cs1,test_scaffolds
C=C(C)CN1C(=O)C(O)(CC(=O)c2cccs2)c2ccccc21,test_scaffolds
COc1cc(S(=O)(=O)N2CCc3ccccc32)c(OC)cc1C,test_scaffolds
C=C(C)CN1C(=O)C(O)(CC(=O)c2c(C)coc2C)c2ccccc21,test_scaffolds
Cc1ccc(CC(=O)NCc2ccccc2F)cc1,test_scaffolds
COCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1nc2ccccc2c(=O)n1CCc1c[nH]c2ccccc12,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(F)cc1Cl,test_scaffolds
CCn1c(SCC(=O)NC2CC2)nnc1C1CCCC1,test_scaffolds
COc1ccccc1CNC(=O)Cc1cccc(C)c1,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccccc2F)cc1,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccccc2F)cc1OC,test_scaffolds
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2)cc1,test_scaffolds
CC(NC(=O)Nc1ccccc1F)C1CCCO1,test_scaffolds
Cc1scc(C(=O)NC(C)C2CCCO2)c1C,test_scaffolds
CC(NC(=O)Nc1ccc(F)cc1)C1CCCO1,test_scaffolds
CSc1ncc(Cl)c(C(=O)Nc2ccc(Cl)cn2)n1,test_scaffolds
Cc1cc(-c2nnc(SCC(=O)Nc3ccccc3)n2C)cs1,test_scaffolds
COc1ccc(C(C)NC(=O)C2CC2C)cc1OC,test_scaffolds
CCC(NC(=O)Cc1ccc(F)cc1)c1ccccc1,test_scaffolds
COc1ccccc1CNC(=O)Cc1ccccc1C,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2sc3c(c2C#N)CCC3)CC1,test_scaffolds
COc1ccccc1CCNC(=O)Nc1ccc(F)cc1,test_scaffolds
CC(NC(=O)Nc1ccc(Br)cc1)C1CCCO1,test_scaffolds
COc1ccc(CCC(=O)NC(C)C2CCCO2)cc1,test_scaffolds
COc1ccccc1NC(=O)NCCc1ccc(F)cc1,test_scaffolds
COc1ccccc1CC(=O)NCc1ccccc1Br,test_scaffolds
O=C(Nc1nncs1)c1ccc(F)cc1Cl,test_scaffolds
CCC(NC(=O)Cc1ccccc1F)c1ccccc1,test_scaffolds
CCCc1cc(C(=O)NC(C)C2CCCO2)cs1,test_scaffolds
COc1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
CCn1cc(S(=O)(=O)NCCCc2ccccc2)cn1,test_scaffolds
C=CCn1c(Cc2ccc(Cl)cc2)nnc1SCC(N)=O,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2nnc(-c3ccncc3)s2)CC1,test_scaffolds
COc1cccc(NC(=O)NCCc2ccc(OC)c(OC)c2)c1,test_scaffolds
COC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3CC2C)cc1,test_scaffolds
COc1cc(C2=Nc3ccccc3NCC2)cc(OC)c1OC,test_scaffolds
COc1ccccc1C1=Nc2ccccc2NCC1,test_scaffolds
C=C(C)CSc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
O=C(COCc1cc(-c2ccc(F)cc2)on1)Nc1cccc(O)c1,test_scaffolds
Cc1ccc(-c2cc(C(=O)NCc3cccnc3)n[nH]2)cc1,test_scaffolds
COc1ccc(-c2cc(C(=O)NCc3cccnc3)n[nH]2)cc1,test_scaffolds
COc1cccc(-c2cc(C(=O)NCc3cccnc3)n[nH]2)c1,test_scaffolds
Cn1c(C(=O)N2CCCCC2)cc2c(=O)n(C)c3ccccc3c21,test_scaffolds
O=C1c2nccnc2C(O)N1c1ccc(Br)cn1,test_scaffolds
Cc1cc(C(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)on1,test_scaffolds
Cc1noc(C(=O)N2CCCc3ccccc32)c1Cl,test_scaffolds
Cc1ccccc1Cn1cc(NC(=O)c2onc(C)c2Cl)cn1,test_scaffolds
CCC(C)NC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
Cc1cc(NC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)no1,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(F)cc1)Nc1cccc(F)c1,test_scaffolds
Nc1c(-c2ccc3c(c2)OCO3)nc2ccccn12,test_scaffolds
O=C1OC2CC3CC2C1C3C(=O)N1CCN(c2ccccc2)CC1,test_scaffolds
O=C1OC2CC3CC2C1C3C(=O)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
O=C1OC2CC3CC2C1C3C(=O)N1CCN(c2ccccc2F)CC1,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(C)c2)cc1,test_scaffolds
CCn1ccc(C(=O)NCCCN2CCCC2=O)n1,test_scaffolds
COc1ccccc1CC(=O)NC(C)c1ccc(OC)c(OC)c1,test_scaffolds
Cn1c(SCC(=O)NC2CC2)nnc1C1CCCC1,test_scaffolds
CCC(NC(=O)Cc1ccc(Cl)cc1)c1ccccc1,test_scaffolds
COc1cccc(NC(=O)NCCc2ccccc2)c1,test_scaffolds
COc1cccc(NC(=O)NCCc2ccc(F)cc2)c1,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(C)s2)c(OCC)c1,test_scaffolds
COc1cccc(NC(=O)NC(C)C2CCCO2)c1,test_scaffolds
CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cccnc1,test_scaffolds
CCc1c(C(=O)NC(C)C2CCCO2)csc1C,test_scaffolds
CCC(NC(=O)Cc1ccc(OC)cc1)c1ccccc1,test_scaffolds
Cn1ncc(Cl)c1C(=O)Nc1cccc2ccccc12,test_scaffolds
COc1cccc(C(C)NC(=O)Cc2ccccc2F)c1,test_scaffolds
O=C(NCCc1ccccc1)Nc1ccc(F)cc1F,test_scaffolds
CC(C)n1c(SCC(=O)Nc2ccccc2)nnc1-c1ccco1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)NC(C)C1CCCO1,test_scaffolds
CCn1cc(S(=O)(=O)NCC2CCCCC2)cn1,test_scaffolds
COc1ccc(NC(=O)NCCc2ccccc2)cc1OC,test_scaffolds
O=C(Nc1ccccc1F)N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1ccc(-c2nc(CNC(=O)C3CCC3)cs2)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(C)cc2)cc1OC,test_scaffolds
Cc1cnc(NC(=O)c2c(Cl)cnn2C)s1,test_scaffolds
COc1cccc(C(C)NC(=O)Cc2ccc(F)cc2)c1,test_scaffolds
CCOc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(C)c2)cc1OC,test_scaffolds
Cc1ccc(NC(=O)N2CCN(c3ncccn3)CC2)cc1C,test_scaffolds
CC(=O)Oc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
COCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)Nc1cccc(F)c1,test_scaffolds
CNC(=O)c1ccccc1OCCOc1ccccc1,test_scaffolds
Fc1ccc(CNc2cc(-c3ccccc3)nc3nncn23)cc1,test_scaffolds
COc1ccc(-c2cc(NCc3ccccc3)n3cnnc3n2)cc1,test_scaffolds
COc1ccc(-c2cc(NCc3ccc(F)cc3)n3cnnc3n2)cc1,test_scaffolds
C=C(C)COc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
O=C(NCc1ccco1)c1nc(-c2ccc(Cl)cc2)no1,test_scaffolds
O=C(Nc1ccc(OCCOc2ccccc2)cc1)c1ccncc1,test_scaffolds
CCS(=O)(=O)N1CCC(C(=O)N2CCCc3ccccc32)CC1,test_scaffolds
CNC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC,test_scaffolds
NC(=O)c1cccc(OCCOc2ccccc2)c1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)cc1F,test_scaffolds
CCCS(=O)(=O)N1CCC(C(=O)N2CC(C)OC(C)C2)CC1,test_scaffolds
CCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
Cc1cccc(-c2noc(C(=O)NCc3ccco3)n2)c1,test_scaffolds
CCCCS(=O)(=O)N1CCCC(C(=O)NCc2ccccc2)C1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N(C)C,test_scaffolds
C#CCOc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
COc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
C#CCOc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
CNc1c(NC(=O)NCC2CCCO2)c(=O)oc2ccccc12,test_scaffolds
CNC(=O)c1ccc(OCCOc2ccccc2)cc1,test_scaffolds
C=C(C)COc1cccc(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
CCS(=O)(=O)N1CCCC(C(=O)NCc2ccccc2)C1,test_scaffolds
CCCOc1ccc(S(=O)(=O)N2CCCC2)cc1C,test_scaffolds
CNC(=O)c1cccc(OCCOc2ccccc2)c1,test_scaffolds
CCCNc1c(NC(=O)NCC2CCCO2)c(=O)oc2ccccc12,test_scaffolds
O=C(NCc1ccco1)c1nc(-c2ccccc2)no1,test_scaffolds
CCCCS(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
O=S(=O)(NC1CCc2ccccc21)c1ccc(-n2cnnn2)cc1,test_scaffolds
CCc1ccc2c(c1)C(O)(CC(=O)c1c(C)coc1C)C(=O)N2,test_scaffolds
O=C(Nc1ccco1)N1CCN(c2ccccc2F)CC1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(N)=O,test_scaffolds
O=C(NCc1ccco1)c1nc(-c2cccc(C(F)(F)F)c2)no1,test_scaffolds
O=C(NCCCc1ccccc1)c1ccc(O)cc1,test_scaffolds
CCCNC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1F,test_scaffolds
CC(=O)Oc1cccc(NC(=O)CCCc2ccccc2)c1,test_scaffolds
CC(C)Oc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
CCS(=O)(=O)N1CCCC(C(=O)NCc2ccc(OC)cc2)C1,test_scaffolds
CN1C(=O)c2[nH]nc(-c3ccccc3)c2C1c1cccnc1,test_scaffolds
CN1C(=O)c2[nH]nc(-c3ccccc3)c2C1c1ccccn1,test_scaffolds
CN1C(=O)c2[nH]nc(-c3ccc(F)cc3)c2C1c1cccnc1,test_scaffolds
CN1C(=O)c2[nH]nc(-c3ccc(F)cc3)c2C1c1ccccn1,test_scaffolds
COc1ccc(-c2n[nH]c3c2C(c2cccnc2)N(C)C3=O)cc1,test_scaffolds
COc1cccc(-c2n[nH]c3c2C(c2ccco2)N(C)C3=O)c1,test_scaffolds
COc1cccc(-c2n[nH]c3c2C(c2cccnc2)N(C)C3=O)c1,test_scaffolds
COc1cccc(-c2n[nH]c3c2C(c2ccccn2)N(C)C3=O)c1,test_scaffolds
CCCN1C(=O)c2[nH]nc(C)c2C1c1ccccn1,test_scaffolds
CCCN1C(=O)c2[nH]nc(-c3ccccc3)c2C1c1cccnc1,test_scaffolds
CCCN1C(=O)c2[nH]nc(-c3ccccc3)c2C1c1ccccn1,test_scaffolds
CCCN1C(=O)c2[nH]nc(-c3ccc(F)cc3)c2C1c1cccnc1,test_scaffolds
CCCN1C(=O)c2[nH]nc(-c3ccc(F)cc3)c2C1c1ccccn1,test_scaffolds
CCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2C1c1ccco1,test_scaffolds
CCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2C1c1cccnc1,test_scaffolds
CCCN1C(=O)c2[nH]nc(-c3ccc(OC)cc3)c2C1c1ccccn1,test_scaffolds
CCCN1C(=O)c2[nH]nc(-c3cccc(OC)c3)c2C1c1ccco1,test_scaffolds
CCCN1C(=O)c2[nH]nc(-c3cccc(OC)c3)c2C1c1cccnc1,test_scaffolds
CCCN1C(=O)c2[nH]nc(-c3cccc(OC)c3)c2C1c1ccccn1,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1cccc(O)c1)CC(=O)N2,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(c1cccc(O)c1)CC(=O)N2,test_scaffolds
C=CCSc1nc2c(c(=O)[nH]1)C(c1cccc(O)c1)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1cc(F)cc(F)c1)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1cccc(F)c1F)CC(=O)N2,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(c1cccc(F)c1F)CC(=O)N2,test_scaffolds
C=CCSc1nc2c(c(=O)[nH]1)C(c1cccc(F)c1F)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1ccc(F)cc1F)CC(=O)N2,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(c1ccc(F)cc1F)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1cc(F)ccc1F)CC(=O)N2,test_scaffolds
O=c1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc2[nH]1,test_scaffolds
CC(C)OCCCNc1c(-c2ccccc2)c(=O)c1=O,test_scaffolds
O=C(Cn1ncn2c(cc3ccccc32)c1=O)NCCc1ccccc1,test_scaffolds
CCOC(=O)c1[nH]c2sc(C)c(C)c2c1NC(C)=O,test_scaffolds
Cc1c(C(=O)NCc2ccccc2F)cc(-c2ccccc2)n1C,test_scaffolds
O=C(NCc1cccc(F)c1)c1cc(-c2ccccc2O)on1,test_scaffolds
CCOc1ccccc1CNC(=O)c1cc(-c2ccccc2O)on1,test_scaffolds
COc1ccc(-c2n[nH]cc2C(=O)NCCCc2ccccc2)cc1,test_scaffolds
COCCCNC(=O)NC(C)c1c(-n2cccc2)sc(C)c1C,test_scaffolds
COc1cccc(CNC(=O)c2cccc3[nH]ncc23)c1,test_scaffolds
CN1CCSc2ccc(C(=O)NC3CCCCC3)cc21,test_scaffolds
Cc1ccc2c(c1)N(C(=O)CSc1nc3cccnc3[nH]1)CCO2,test_scaffolds
O=C(CSc1nc2ncccc2[nH]1)Nc1cc(F)ccc1F,test_scaffolds
Cc1c(C(=O)NC(C)C)oc2ccc3c(c12)C(O)CC1(CCCC1)O3,test_scaffolds
CCOC(=O)CN1C(=O)c2ccccc2Sc2ncccc21,test_scaffolds
COC(=O)Cn1c(C(=O)OC)ccc1-c1ccco1,test_scaffolds
O=C(Cn1c(=O)c2cccn2c2cccnc21)NCc1ccccc1,test_scaffolds
CC1CN(C(=O)n2ccnc2)c2ccccc2S1,test_scaffolds
COc1ccc(CNC(=O)Cc2csc3ccccc23)cc1OC,test_scaffolds
COc1cccc(CNC(=O)Cc2csc3ccccc23)c1OC,test_scaffolds
O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)C1CCCO1,test_scaffolds
COCCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
CCCCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
CC(C)CCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
c1ccc(CNc2nc3ccccc3n3nnnc23)cc1,test_scaffolds
CC(C)CCNc1nc2ccccc2n2nnnc12,test_scaffolds
CCOCCCNc1nc2ccccc2n2nnnc12,test_scaffolds
COc1cccc(OCc2nc3ccccc3n2C)c1,test_scaffolds
CC(O)CNC(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
Cc1ccc(C(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1,test_scaffolds
Cc1c(F)cccc1NS(=O)(=O)c1ccc2oc(=O)n(C)c2c1,test_scaffolds
COC(=O)c1c(NC(=O)NCC(C)O)sc2c1CCC2,test_scaffolds
Cc1cccc(NC(=O)CSc2nc(C)cc(C)c2C#N)n1,test_scaffolds
Cc1cccc(C)c1NC(=O)Cn1ccc2ccccc21,test_scaffolds
CC(=O)c1c(C)nc2nc(-c3ccncc3)nn2c1C,test_scaffolds
Cc1cccnc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
O=C(Cn1ccc2cc(Br)ccc21)N1CCCC1,test_scaffolds
COC(=O)c1c(NC(=O)N(CCO)CCO)sc2c1CCC2,test_scaffolds
CC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1,test_scaffolds
CN(CCO)C(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
Cn1c(CNC(=O)CNC(=O)c2ccccc2)cc(=O)n(C)c1=O,test_scaffolds
c1ccc(Cn2nnc(-c3ccc4c(c3)OCO4)n2)cc1,test_scaffolds
CCOc1ccc(C2=Nn3cnnc3SC2)cc1,test_scaffolds
CCn1cc(C(=O)NCCC(=O)OC)c(=O)c2cc3c(cc21)OCO3,test_scaffolds
CS(=O)(=O)N(Cc1ccco1)Cc1nc(-c2ccccc2)no1,test_scaffolds
Cc1cc(NC(=O)c2cc3cc(Br)ccc3oc2=O)no1,test_scaffolds
NC(=O)c1c(NC(=O)NCCCO)sc2c1CCC2,test_scaffolds
C=C(C)Cn1c(=O)n(C)c(=O)c2c(C)c(C(=O)OCC)sc21,test_scaffolds
Cc1c(CC(=O)NCCc2ccsc2)c(=O)oc2cc(O)ccc12,test_scaffolds
CCOC(=O)c1sc2c(c1C)c(=O)n(CCO)c(=O)n2C,test_scaffolds
Cc1cc(N(C)C)n2nc(C)c(-c3ccccc3)c2n1,test_scaffolds
Cc1nc2c(-c3ccccc3)cnn2c(N(C)C)c1C,test_scaffolds
O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCc2ccccc2C1,test_scaffolds
COCc1nnc2n1N=C(c1ccc(Cl)cc1)CS2,test_scaffolds
CNc1cc(C)nc2c(-c3ccccc3Cl)cnn12,test_scaffolds
CNc1cc(C)nc2c(-c3ccc(OC)c(OC)c3)c(C)nn12,test_scaffolds
COc1ccc(-c2c(C)nn3c(N(C)C)cc(C)nc23)cc1OC,test_scaffolds
Cn1c(=O)c2sc3c(c2n(CC(N)=O)c1=O)CCCC3,test_scaffolds
Cn1c(=O)c2sc3c(c2n(C)c1=O)CCCC3,test_scaffolds
Cc1cc(C)c2c(n1)oc1c(NCc3ccco3)ncnc12,test_scaffolds
COCCn1c(C)c(C)c2c(NCCc3ccccc3)ncnc21,test_scaffolds
COC(=O)CNC(=O)Nc1sc2c(c1C(=O)OC)CCC2,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(Cl)c1,test_scaffolds
CC1CN(C(=O)c2cc(Br)cs2)CC(C)O1,test_scaffolds
CNc1cc(C)nc2c(-c3ccccc3)c(C)nn12,test_scaffolds
CC(=O)N1CCN(c2ncnc3c2c(C)c(C)n3CC(C)C)CC1,test_scaffolds
CCOC(=O)c1sc2c(c1C)c(=O)n(C)c(=O)n2C,test_scaffolds
CNc1c(C)c(C)nc2c(-c3ccccc3)cnn12,test_scaffolds
CCc1c(C(=O)N2CCOCC2)cnn1Cc1ccccc1,test_scaffolds
NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1,test_scaffolds
CNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1,test_scaffolds
CCNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1,test_scaffolds
CCCNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1,test_scaffolds
CC(C)NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1,test_scaffolds
C=CCNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1,test_scaffolds
CNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(C)cc1,test_scaffolds
CCNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(C)cc1,test_scaffolds
O=c1ccc(-c2ccccc2)nn1Cc1cc(=O)n2ccccc2n1,test_scaffolds
Cc1ccc(-c2ccc(=O)n(Cc3cc(=O)n4ccccc4n3)n2)cc1,test_scaffolds
Cc1ccc(NC(=O)C2CCN(c3ncccn3)CC2)cc1F,test_scaffolds
O=C(Nc1ccc(F)cc1F)C1CCN(c2ncccn2)CC1,test_scaffolds
O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ncccn2)CC1,test_scaffolds
N#Cc1cccc(NC(=O)C2CCN(c3ncccn3)CC2)c1,test_scaffolds
O=C(Nc1cccc(F)c1F)C1CCN(c2ncccn2)CC1,test_scaffolds
CSc1ccc(NC(=O)C2CCN(c3ncccn3)CC2)cc1,test_scaffolds
O=C(NC1CCc2ccccc21)C1CCN(c2cnccn2)CC1,test_scaffolds
Cc1nc(CC(=O)Nc2nnc(C3CCCO3)s2)cs1,test_scaffolds
Cc1ccc(S(=O)(=O)NC2CCN(c3ncccn3)CC2)cc1,test_scaffolds
Cc1ccc2cnn(CCCC(=O)NCc3ccccc3)c2c1,test_scaffolds
Cc1ccc2cnn(CCCC(=O)NCc3ccc(F)cc3)c2c1,test_scaffolds
Cc1ccc2cnn(CC(=O)NC3CCCc4ccccc43)c2c1,test_scaffolds
O=C(Cn1ncc2ccc(Cl)cc21)NC1CCCc2ccccc21,test_scaffolds
O=C(Cn1ncc2c(Cl)cccc21)NC1CCCc2ccccc21,test_scaffolds
CC1CCC(Nc2c(-c3cccs3)[nH]c3c(C#N)cnn23)CC1,test_scaffolds
CCOC(=O)CCc1c(C)nc2ccc(C)cn2c1=O,test_scaffolds
COC(=O)c1cc(C)nc2c1c(C)nn2-c1ccccc1Cl,test_scaffolds
Cc1cnc(C(=O)N(CCC(=O)NC(C)C)CC2CCCO2)cn1,test_scaffolds
CC1CCCN(C(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C)C1,test_scaffolds
CC1CC(C)CN(C(=O)c2cc3c(=O)[nH]c4ccccc4c3n2C)C1,test_scaffolds
Cn1c(=O)c2cc(C(=O)NC3CC3)sc2c2ccccc21,test_scaffolds
O=C1Cc2cc(S(=O)(=O)NC3CCCCC3)ccc2N1,test_scaffolds
CC1CCC(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1,test_scaffolds
Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1,test_scaffolds
CCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C,test_scaffolds
O=C(c1ccc(CS(=O)c2ccccc2)o1)N1CCOCC1,test_scaffolds
O=C(NCc1ccccc1)c1ccc(CS(=O)c2ccccc2)o1,test_scaffolds
Cc1ccc(S(=O)Cc2ccc(C(=O)N3CCOCC3)o2)cc1,test_scaffolds
Cc1ccc(S(=O)Cc2ccc(C(=O)NCc3ccco3)o2)cc1,test_scaffolds
Cc1ccccc1S(=O)Cc1ccc(C(=O)N2CCOCC2)o1,test_scaffolds
Cc1ccccc1S(=O)Cc1ccc(C(=O)NC2CCCC2)o1,test_scaffolds
COc1ccccc1NC(=O)COc1cc(=O)n(C)c2ccccc12,test_scaffolds
Cn1c(=O)cc(OCC(=O)Nc2cccc(Cl)c2)c2ccccc21,test_scaffolds
CCn1c(=O)cc(OCC(=O)N(C)c2ccccc2)c2ccccc21,test_scaffolds
O=C(NC1CCCC1)C(c1ccccc1)N1Cc2ccccc2C1=O,test_scaffolds
Cc1cc(C(=O)NC(C)C)c2c(C)nn(-c3ccccc3)c2n1,test_scaffolds
Cc1cc(C(=O)NCCC(C)C)c2c(C)nn(-c3ccccc3)c2n1,test_scaffolds
COCCNC(=O)c1cc(C)nc2c1c(C)nn2-c1ccccc1,test_scaffolds
CCCCNC(=O)c1cc(C)nc2c1c(C)nn2-c1ccccc1,test_scaffolds
O=C(NCCc1ccc(Cl)cc1)c1cnc(N2CCCC2)nc1,test_scaffolds
CC(CNC(=O)c1cnc(N2CCCC2)nc1)c1ccccc1,test_scaffolds
CC(CCc1ccco1)NC(=O)c1cnc(N2CCCC2)nc1,test_scaffolds
Cc1cc(C(=O)NC(C)C)c2c(C)nn(-c3ccccc3Cl)c2n1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cccc(C)c2)s1,test_scaffolds
CCOc1ccc(-c2nc(NC(=O)C(C)NC(N)=O)sc2C)cc1,test_scaffolds
COC(=O)C1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)SCC(=O)N3)cc1C,test_scaffolds
CCN(CC)C(=O)Sc1nc2ccccc2o1,test_scaffolds
Cc1ccc(C(=O)NC(C(=O)Oc2ccc(C#N)cc2)C(C)C)cc1,test_scaffolds
O=C(C(c1ccccc1)N1Cc2ccccc2C1=O)N1CCOCC1,test_scaffolds
O=C1OC2CC3CC2C1C3C(=O)N1CCCc2ccccc21,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
Cn1nc(C(=O)NCc2cccnc2)c2c1-c1ccccc1SC2,test_scaffolds
Cc1nnc2c(NCc3ccco3)nc3ccccc3n12,test_scaffolds
Cc1cc(OCC(=O)Nc2nn3cnnc3s2)ccc1Cl,test_scaffolds
CCc1cccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1,test_scaffolds
NC(=O)C1CCCN(C(=O)C(c2ccccc2)c2ccccc2)C1,test_scaffolds
CCc1ccc2nc(NC(=O)COc3cc(C)on3)sc2c1,test_scaffolds
c1ccc(-c2nn3c(-c4[nH]nc5c4CCC5)nnc3s2)cc1,test_scaffolds
CN(Cc1cccs1)c1ncnc2sc3c(c12)CCC3,test_scaffolds
O=C(NCc1cccnc1)c1nnc(-c2cccc(Cl)c2)o1,test_scaffolds
Cc1nc2sccn2c(=O)c1S(=O)(=O)NCc1cccnc1,test_scaffolds
CCc1nc2nc(C)cc(Nc3ccc(OC)cc3)n2n1,test_scaffolds
CCc1nc2nc(C)cc(Nc3ccc(OC)cc3OC)n2n1,test_scaffolds
CN(Cc1ccccc1F)C(=O)CNC(=O)c1ccc2c(c1)OCO2,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,test_scaffolds
Cc1cc(NC(=O)C(C)Oc2ccc3ccccc3c2)no1,test_scaffolds
Cc1ccc(CNC(=O)Cn2cnc3ccccc3c2=O)cc1,test_scaffolds
CCc1noc(C)c1C(=O)N(CC)CC(=O)NCc1ccc(F)cc1,test_scaffolds
CCOC(=O)C1=C(N)N(c2cc(OC)cc(OC)c2)C(=O)C1,test_scaffolds
COc1ccc(CC(=O)NCc2ccccc2F)cc1OC,test_scaffolds
CNC(=O)CSc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
COCCNC(=O)CSc1cc(C)c2cc(C)cc(C)c2n1,test_scaffolds
COc1cc(NC(=O)Cn2c(C)csc2=O)cc(OC)c1,test_scaffolds
COc1ccc(NC(=O)Cn2c(C)csc2=O)c(OC)c1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)s1,test_scaffolds
COc1cc(C)c(NC(=O)Cn2c(C)csc2=O)cc1OC,test_scaffolds
O=C(CSc1ncnc2ccccc12)NCCc1ccc(F)cc1,test_scaffolds
COc1cccc(OC)c1OC(=O)c1c(-c2ccccc2)noc1C,test_scaffolds
Cn1ncc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C(N)=O,test_scaffolds
C=CCSc1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1,test_scaffolds
COc1ccc(C)cc1NC(=O)CCOc1ccccc1OC,test_scaffolds
N#Cc1ccccc1OCC(=O)OCC(=O)c1c[nH]c2ccccc12,test_scaffolds
O=c1c(-c2ccccc2)c(N2CCN(c3ccccc3)CC2)c1=O,test_scaffolds
CCC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)C)s1,test_scaffolds
COc1ccccc1N1CCN(c2c(-c3ccccc3)c(=O)c2=O)CC1,test_scaffolds
O=c1c(-c2ccccc2)c(N2CCN(c3ccccc3F)CC2)c1=O,test_scaffolds
COc1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1,test_scaffolds
Cn1c(=O)n(C)c2cc(Nc3cc(N4CCOCC4)ncn3)ccc21,test_scaffolds
CC(NC(=O)Nc1cccc(C(F)(F)F)c1)C(O)c1ccccc1,test_scaffolds
COc1ccccc1-c1nnc(SCC(=O)N2CCCCC2C)o1,test_scaffolds
Cc1cc(C(N)=O)c2cc(Cl)cc(Cl)c2n1,test_scaffolds
Cc1cc(NC(=O)c2ccc(Cl)cc2)nc(C)n1,test_scaffolds
Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)nc(C)n1,test_scaffolds
Cc1cc(NC(=O)c2cccc(Cl)c2)nc(C)n1,test_scaffolds
Cc1ccc(NC(=O)CSc2n[nH]c(N)n2)c(Br)c1,test_scaffolds
CNC(=O)CCCN1C(=O)c2ccccc2Sc2ncccc21,test_scaffolds
CN(Cc1ccccc1)C(=O)Cn1c(=O)c2cccn2c2cccnc21,test_scaffolds
CCC(C)NC1=NS(=O)(=O)C(c2ccc(OC)cc2)=C1C,test_scaffolds
CCCNC1=NS(=O)(=O)C(c2ccc(OC)cc2)=C1C,test_scaffolds
CC(NC(=O)Cn1c(=O)c2cccn2c2cccnc21)c1ccccc1,test_scaffolds
CC1=C(c2cccc(Cl)c2)S(=O)(=O)N=C1NC(C)C,test_scaffolds
CNC1=NS(=O)(=O)C(c2cccc(Cl)c2)=C1C,test_scaffolds
Cc1ccccc1CNC(=O)Cn1c(=O)c2cccn2c2cccnc21,test_scaffolds
Cc1ccc2c(c1)N(C(=O)CCC(=O)NCC1CCCO1)CC(C)O2,test_scaffolds
Cc1ccc2c(c1)N(C(=O)CCC(=O)NCC1CCCO1)CCO2,test_scaffolds
CC1CN(C(=O)CCC(=O)NCC2CCCO2)c2ccccc2O1,test_scaffolds
O=C(CCC(=O)N1CCOc2ccccc21)NCC1CCCO1,test_scaffolds
CCOC(=O)C1CCN(C(=O)Cn2nc(C)n3cccc3c2=O)CC1,test_scaffolds
Cc1nn(CC(=O)N2CCC(C)CC2)c(=O)c2cccn12,test_scaffolds
Cc1nn(CC(=O)NC2CCCC2)c(=O)c2cccn12,test_scaffolds
Cc1nn(CC(=O)NC2CCC(C)CC2)c(=O)c2cccn12,test_scaffolds
Cc1nn(CC(=O)NC2CCCC(C)C2C)c(=O)c2cccn12,test_scaffolds
Cc1nn(CC(=O)NC2CCCCC2)c(=O)c2cccn12,test_scaffolds
CCc1nn(CC(=O)N2CCc3ccccc32)c(=O)c2cccn12,test_scaffolds
CCc1nn(CC(=O)N2CCCC2)c(=O)c2cccn12,test_scaffolds
CCc1nn(CC(=O)N2CC(C)CC(C)C2)c(=O)c2cccn12,test_scaffolds
CCc1nn(CC(=O)NC2CCCC2)c(=O)c2cccn12,test_scaffolds
CCOC(=O)C1CCN(C(=O)C(C)n2ncn3cccc3c2=O)CC1,test_scaffolds
CC1CCC(NC(=O)C(C)n2ncn3cccc3c2=O)CC1,test_scaffolds
CC1CCCCC1NC(=O)C(C)n1ncn2cccc2c1=O,test_scaffolds
CC1CCCC(NC(=O)C(C)n2ncn3cccc3c2=O)C1C,test_scaffolds
CC(C(=O)NC1CCCCC1)n1ncn2cccc2c1=O,test_scaffolds
CC(C(=O)NCCc1ccccc1)n1sc2ccccc2c1=O,test_scaffolds
O=C(CCCn1sc2ccccc2c1=O)NCCc1ccccc1,test_scaffolds
O=C(Nc1nncs1)c1cn(-c2ccccc2)nc1-c1ccccc1,test_scaffolds
O=C(CN1C(=O)CSc2ncccc21)N1CCCCCC1,test_scaffolds
COc1ccc(NC(=O)CN2C(=O)CSc3ncccc32)cc1,test_scaffolds
O=C(CN1C(=O)CSc2ncccc21)Nc1ccccc1Cl,test_scaffolds
O=C(CN1C(=O)CSc2ncccc21)Nc1cccc(Cl)c1,test_scaffolds
O=C(CN1C(=O)CSc2ncccc21)Nc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CN1C(=O)CSc2ncccc21,test_scaffolds
Cc1cccc(C)c1NC(=O)CN1C(=O)CSc2ncccc21,test_scaffolds
CCc1ccccc1NC(=O)CN1C(=O)CSc2ncccc21,test_scaffolds
CCc1ccc(NC(=O)CN2C(=O)CSc3ncccc32)cc1,test_scaffolds
O=C(CN1C(=O)CSc2ncccc21)Nc1ccccc1F,test_scaffolds
O=C(CN1C(=O)CSc2ncccc21)Nc1cccc(F)c1,test_scaffolds
CCOc1ccc(NC(=O)CN2C(=O)CSc3ncccc32)cc1,test_scaffolds
Cc1ccccc1NC(=O)CN1C(=O)CSc2ncccc21,test_scaffolds
Cc1ccc(NC(=O)CN2C(=O)CSc3ncccc32)c(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)CN2C(=O)CSc3ncccc32)cc1C,test_scaffolds
Cc1cc(C)c(NC(=O)CN2C(=O)CSc3ncccc32)c(C)c1,test_scaffolds
CSc1cccc(NC(=O)CN2C(=O)CSc3ncccc32)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)CN1C(=O)CSc2ncccc21,test_scaffolds
CCc1cccc(NC(=O)CN2C(=O)CSc3ncccc32)c1,test_scaffolds
Cc1cc(F)ccc1NC(=O)CN1C(=O)CSc2ncccc21,test_scaffolds
Cc1ccc(NC(=O)CN2C(=O)CSc3ncccc32)cc1,test_scaffolds
O=C(CCCN1C(=O)CSc2ncccc21)NCc1ccccn1,test_scaffolds
CCN1CCSc2ccc(C(=O)NC3CC3)cc21,test_scaffolds
Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1ccccc1F,test_scaffolds
Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)Nc1ccccc1C,test_scaffolds
Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)NCc1cccnc1,test_scaffolds
O=C(NCCC1=CCCCC1)c1ccc2c(c1)NC(=O)C1CCCN21,test_scaffolds
CCOC(=O)c1c(C)[nH]c(NC(=O)NCc2cccnc2)c1C,test_scaffolds
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1C1CCCCC1,test_scaffolds
Cc1ccc(-n2ncc3c2ncn2c(C4CCCCC4)nnc32)cc1,test_scaffolds
CC(CNC(=O)Cn1ncc2ccsc2c1=O)c1ccccc1,test_scaffolds
O=C(Cn1ncc2ccsc2c1=O)NCCc1ccccc1,test_scaffolds
O=C(Cn1ncc2ccsc2c1=O)NCCc1ccc(Cl)cc1,test_scaffolds
CC1CC(=O)N(CC(=O)NC2CCCCC2)c2ccccc2S1,test_scaffolds
O=C(Cn1ncc2c1-c1ccccc1OC2)NC1CCCCCC1,test_scaffolds
Cc1csc(NC(=O)Cn2ncc3c2-c2ccccc2OC3)n1,test_scaffolds
CC1CCC(NC(=O)Cn2ncc3c2-c2ccccc2OC3)CC1,test_scaffolds
CC1CCCCC1NC(=O)Cn1ncc2c1-c1ccccc1OC2,test_scaffolds
COc1ccc(CCNc2ccc3nncn3n2)c(OC)c1OC,test_scaffolds
O=C(CN1C(=O)CCSc2ccccc21)N1CCCCCC1,test_scaffolds
Cc1ccc(CNC(=O)CC2Oc3ccc(Cl)cc3NC2=O)cc1,test_scaffolds
CC(NC(=O)CC1Oc2ccc(Cl)cc2NC1=O)c1ccccc1,test_scaffolds
Cc1ccc2c(c1)-c1c(cnn1CC(=O)NC1CCCCC1)CO2,test_scaffolds
CCCCN(C)C(=O)Cn1cccc1C(=O)c1ccccc1,test_scaffolds
Cc1nc(-n2cccc2)sc1C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
Cc1ccc(NC(=O)Cn2cc3c(n2)CCCC3)cc1,test_scaffolds
CCCCN(C)C(=O)Cn1cc2c(n1)CCC(C)C2,test_scaffolds
CC(C)OCCCNC(=O)Cn1cc2c(n1)CCCCC2,test_scaffolds
Cc1ccc(CNC(=O)c2ccc3c(c2)n(C)c(=O)c(=O)n3C)cc1,test_scaffolds
O=C(NCC1CCCO1)c1cnn(-c2ccccc2)c1-n1cccc1,test_scaffolds
Cc1cc(=O)n2nc(N(C)CC(=O)NC3CCCCCC3)sc2n1,test_scaffolds
Cc1nn(CC(=O)N2CCCC2)c(=O)c2cc3occc3n12,test_scaffolds
O=C(CCCn1ncn2c(cc3occc32)c1=O)NC1CCCCC1,test_scaffolds
CCCNC(=O)Cn1c(C(=O)OC)ccc1-c1ccco1,test_scaffolds
COCCNC(=O)c1ccc(-c2ccccc2)s1,test_scaffolds
COCCCNC(=O)c1ccc(-c2ccccc2)s1,test_scaffolds
CN(CCC#N)C(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2,test_scaffolds
Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N1CCC(C)CC1,test_scaffolds
CSc1ccc(CCNC(=O)c2ccc3snnc3c2)cc1,test_scaffolds
CCOc1ccc(CCNC(=O)c2ccc3snnc3c2)cc1,test_scaffolds
O=C(COc1ccc(Cl)cc1)Nc1noc2ccccc12,test_scaffolds
Clc1ccnnc1N1CCCC2CCCCC21,test_scaffolds
Cn1c(=O)c2c(-c3ccccc3)n(C3CCCC3)cc2n(C)c1=O,test_scaffolds
Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C2CCCC2)c1,test_scaffolds
O=c1sc2ccccc2n1CCc1nnc(-c2ccccc2)o1,test_scaffolds
CCc1nnc(NC(=O)c2cc(=O)c3cc(C)ccc3o2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(=O)c3cc(C)ccc3o2)s1,test_scaffolds
CCSc1nnc(NC(=O)c2cc(=O)c3cc(C)ccc3o2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(=O)c3ccc(C)cc3o2)s1,test_scaffolds
CCSc1nnc(NC(=O)c2cc(=O)c3ccc(C)cc3o2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)s1,test_scaffolds
Cc1nnc(NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)s1,test_scaffolds
Cc1cccc(C)c1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
Cc1cccc(NC(=O)Cn2ccc3ccccc32)c1,test_scaffolds
CCOC(=O)CNC(=O)c1cc2c(=O)oc3ccccc3c2s1,test_scaffolds
Cc1cccnc1NC(=O)c1cnc2scc(C)n2c1=O,test_scaffolds
Nc1c(C(=O)N2CCCC2)sc2nc3c(cc12)CCCC3,test_scaffolds
Cc1ccccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccc(C#N)cc3)cnc21,test_scaffolds
Cc1ccccc1Cn1cnc2c(cnn2C)c1=O,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc21,test_scaffolds
Cn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21,test_scaffolds
Cc1ccc(Cn2cnc3c(cnn3C)c2=O)cc1,test_scaffolds
Cc1ccc(C)c(Cn2cnc3c(cnn3C)c2=O)c1,test_scaffolds
Cc1cccc(Cn2cnc3c(cnn3C)c2=O)c1,test_scaffolds
O=C(CS(=O)(=O)c1ccccc1)NCc1cccnc1,test_scaffolds
Cn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21,test_scaffolds
COc1cccc(Cn2cnc3c(cnn3C)c2=O)c1,test_scaffolds
Cc1noc(-c2cc3cc(Br)ccc3oc2=O)n1,test_scaffolds
COc1ccc(C2=Nn3c(C)nnc3SC2)cc1,test_scaffolds
CC1C(=O)Nc2ccc(S(=O)(=O)NCc3ccco3)cc2NC1=O,test_scaffolds
NC(=O)C1C(=O)NC(c2ccccc2)=CC1c1ccc(Cl)cc1,test_scaffolds
CC(=O)Nc1nnc(S(=O)(=O)N2CCOCC2)s1,test_scaffolds
CC(C)CC(=O)Nc1nnc(S(=O)(=O)N2CCOCC2)s1,test_scaffolds
CCN(CC)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
CCC(=O)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1,test_scaffolds
CCCc1nnc2sc(NC(=O)COc3ccccc3)nn12,test_scaffolds
CC(C)Cc1nnc2sc(NC(=O)COc3ccccc3)nn12,test_scaffolds
Cc1ccccc1OCC(=O)Nc1nn2c(C)nnc2s1,test_scaffolds
Cc1cccc(OCC(=O)Nc2nn3c(C)nnc3s2)c1,test_scaffolds
CCCc1nnc2sc(NC(=O)COc3cccc(C)c3)nn12,test_scaffolds
CCCc1nnc2sc(NC(=O)COc3ccc(C)cc3)nn12,test_scaffolds
Cc1ccc(OCC(=O)Nc2nn3c(CC(C)C)nnc3s2)cc1,test_scaffolds
Cc1ccc(OCC(=O)Nc2nn3c(C)nnc3s2)cc1C,test_scaffolds
CCCc1nnc2sc(NC(=O)COc3ccc(C)c(C)c3)nn12,test_scaffolds
CCCc1nnc2sc(NC(=O)COc3ccc(OC)cc3)nn12,test_scaffolds
Cc1nnc2sc(NC(=O)COc3ccccc3F)nn12,test_scaffolds
CC(C)Cc1nnc2sc(NC(=O)COc3ccccc3F)nn12,test_scaffolds
CCCc1nnc2sc(NC(=O)COc3ccc(F)cc3)nn12,test_scaffolds
CCC(Oc1ccccc1)C(=O)Nc1nn2c(C)nnc2s1,test_scaffolds
CCCc1nnc2sc(NC(=O)C(CC)Oc3ccccc3)nn12,test_scaffolds
CC(C)Cc1nnc2sc(NC(=O)C(C)Oc3ccccc3)nn12,test_scaffolds
COc1ccccc1CNC(=O)c1cc(-c2ccc(F)cc2)[nH]c1C,test_scaffolds
CC(=O)c1[nH]c(C)c(C(=O)NCCCc2ccccc2)c1C,test_scaffolds
CC(=O)N1CCOc2ccc(S(=O)(=O)NC3CCCC3)cc21,test_scaffolds
CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCCC3)cc21,test_scaffolds
Cc1ccc2c(c1)-c1c(cnn1CC(=O)Nc1nccs1)CO2,test_scaffolds
Cc1ccc2c(c1)-c1c(cnn1CC(=O)NC1CCC(C)CC1)CO2,test_scaffolds
Cc1ccc2c(c1)-c1c(cnn1CC(=O)NC1CCCCC1C)CO2,test_scaffolds
CC1(C)CC(=O)N(CC(=O)N2CCCCCC2)c2ccccc2S1,test_scaffolds
COc1cc(OC)c(Nc2cc(C)nc3ncnn23)cc1Cl,test_scaffolds
Cc1ccc2nc(NCc3ccc(F)cc3)c3nnnn3c2c1,test_scaffolds
COc1cccc(CNc2nc3ccc(C)cc3n3nnnc23)c1,test_scaffolds
Cc1ccc(CNc2nc3ccc(C)cc3n3nnnc23)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)COc2cccc3cccnc23)cc1,test_scaffolds
CCc1nc2nc(C)cc(Nc3cccc(F)c3)n2n1,test_scaffolds
CCc1nc2nc(C)cc(Nc3ccc(F)cc3)n2n1,test_scaffolds
N#CC(C(=O)Cc1c(Cl)cccc1Cl)c1ccccn1,test_scaffolds
CCOC(=O)C1=C(CN2c3ccccc3CCC2C)NC(=O)NC1C,test_scaffolds
CCNC(=O)CSc1cc(C)c2cccc(C)c2n1,test_scaffolds
CCOCCCNC(=O)c1nnc(-c2cccnc2)o1,test_scaffolds
CC(C)CCNC(=O)c1nnc(-c2cccnc2)o1,test_scaffolds
CCOC(=O)CNc1nc2ccc(C)cc2n2nnnc12,test_scaffolds
CCOC(=O)c1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CNc1c(NC(=O)c2ccco2)c(=O)oc2ccccc12,test_scaffolds
Fc1ccc(CNc2nc3ccc(Cl)cc3n3nnnc23)cc1,test_scaffolds
COc1cccc(CNc2nc3ccc(Cl)cc3n3nnnc23)c1,test_scaffolds
CC(C)(C)C(=O)CSc1nnc(-c2cccnc2)o1,test_scaffolds
Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)N1CCC(C)CC1,test_scaffolds
CC(C)(C)NC(=O)CCOc1ccc(Cl)c2cccnc12,test_scaffolds
CC(C)(C)NC(=O)CCOc1cccc2cccnc12,test_scaffolds
CC(C)(C)NC(=O)CCSc1cccc2cccnc12,test_scaffolds
CC(C)(C)NC(=O)CCSc1nc2ccccc2o1,test_scaffolds
CC(C)(C)NC(=O)CCSc1nnc(-c2cccnc2)o1,test_scaffolds
CC(C)(C)NC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
CC(C)(C)NC(=O)CSc1nc2cc(Cl)ccc2o1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCCC(O)C1,test_scaffolds
COc1ccc(NC(=O)CSc2nc(SC)ns2)c(C)c1,test_scaffolds
CCN(C(=O)CC(C)C)c1nc(-c2ccccc2)cs1,test_scaffolds
Cn1cc(C(=O)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cn1,test_scaffolds
Cn1cc(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)cn1,test_scaffolds
CN(C(=O)c1ccn(C)n1)C12CC3CC(CC(C3)C1)C2,test_scaffolds
Cn1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)n1,test_scaffolds
Fc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)c(F)c1,test_scaffolds
Fc1ccc(C2=Nn3cnnc3SC2)c(F)c1,test_scaffolds
OC(COc1ccccc1)CSc1nncc2ccccc12,test_scaffolds
O=C(CSc1nncc2ccccc12)c1cccs1,test_scaffolds
O=C(NC12CC3CC(CC(C3)C1)C2)c1ccn(C(F)F)n1,test_scaffolds
O=C(NC12CC3CC(CC(C3)C1)C2)c1nc2ncccn2n1,test_scaffolds
O=C(Nc1ccc(Br)cn1)c1nc2ncccn2n1,test_scaffolds
O=C(NC12CC3CC(CC(C3)C1)C2)c1ccnn1C(F)F,test_scaffolds
CCc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
O=C(Nc1nc(-c2cccnc2)cs1)C1CCCCC1,test_scaffolds
Cc1ccc2c(CC(=O)Nc3nc(-c4ccncc4)cs3)coc2c1,test_scaffolds
Cc1ccccc1Nc1nc(N)nc(COC(=O)C2CC2)n1,test_scaffolds
O=C(Nc1nc(-c2ccncc2)cs1)c1ccncc1,test_scaffolds
COc1ccccc1N1CCN(C(=O)Cc2ccc(F)cc2)CC1,test_scaffolds
Cc1ccccc1Nc1nc(N)nc(COC(=O)C2CC2C)n1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1,test_scaffolds
CC(=O)c1ccccc1NC(=O)c1c(C)noc1C,test_scaffolds
O=C(Cc1ccc2c(c1)OCCO2)NCc1ccccc1,test_scaffolds
C=CCSc1nnc(NC(=O)c2cccc(OC)c2)s1,test_scaffolds
CC1CCCCN1C(=O)Cc1noc2ccccc12,test_scaffolds
CC1CCCN(C(=O)Cc2noc3ccccc23)C1,test_scaffolds
CC1CC(C)CN(C(=O)Cc2noc3ccccc23)C1,test_scaffolds
Cc1cc(C(=O)COc2ccc(Cl)cc2)c(C)n1-c1ccon1,test_scaffolds
Cc1ccc(Sc2ncccc2C(=O)NCc2ccco2)cc1,test_scaffolds
C=CCSc1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
CC1CCCC(C)N1C(=O)Cc1noc2ccccc12,test_scaffolds
C=CCSc1nnc(NC(=O)c2ccccc2OC)s1,test_scaffolds
COC(=O)c1sccc1NC(=O)Cc1noc2ccccc12,test_scaffolds
COC(=O)c1c(C)c(C(=O)COc2ccc3c(c2)OCO3)c(C)n1C,test_scaffolds
Cc1ccc2onc(CC(=O)N3CCCC(C)C3)c2c1,test_scaffolds
O=C(c1cc(=O)c2ccccc2o1)N1CCCCC1,test_scaffolds
O=C(COc1ccccc1)OCC(=O)c1c[nH]c2ccccc12,test_scaffolds
CCCNC(=O)c1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CCOCCCNC(=O)c1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
COCCCNC(=O)c1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
O=C(NCc1ccco1)c1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
O=C(NCCO)c1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
O=C(NCCCO)c1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CN(C)C(=O)C(Sc1nnnn1-c1ccccc1)c1ccccc1,test_scaffolds
CC(C)C(NC(=O)c1ccccc1F)C(=O)NCCc1ccccn1,test_scaffolds
Cc1c(C(=O)NC2CCCC2)sc2nc3n(c(=O)c12)CCC3,test_scaffolds
Cc1ccc(OC(C)(C)C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(-c3ccccc3F)o2)s1,test_scaffolds
C=CCc1ccc(OCC(=O)Nc2cccc3cccnc23)c(OC)c1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)NCC1CCCO1,test_scaffolds
COc1ccc(NC(=O)Cn2c(C)csc2=O)cc1Cl,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1c(C(C)C)cccc1C(C)C,test_scaffolds
Cc1n[nH]c(C)c1CC(=O)NCc1ccccc1F,test_scaffolds
COc1ccc(O)c(C(=O)c2cnn(C(=O)c3ccc(O)cc3)c2)c1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1c(F)cccc1Cl,test_scaffolds
COc1ccc(O)c(C(=O)OC(C)c2nnc(-c3cccs3)o2)c1,test_scaffolds
Cc1csc(NC(=O)CCCc2c[nH]c3ccccc23)n1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)Nc1cccc2cccnc12,test_scaffolds
O=S1(=O)N=C2CCCCCN2C(c2ccc(OC(F)F)cc2)N1,test_scaffolds
Cc1ccc2nc(CSc3ccc4c(c3)OCCO4)cc(=O)n2c1,test_scaffolds
Cc1csc2nc(CSc3nnc4n3CCCCC4)cc(=O)n12,test_scaffolds
Cc1noc(C)c1Cn1cnc2c(oc3ccccc32)c1=O,test_scaffolds
CCOC(=O)c1nc(-c2cccc(Br)c2)cs1,test_scaffolds
CC(NC(=O)Nc1ccc(Cl)cc1)C(O)c1ccccc1,test_scaffolds
CCC(NC(=O)CSc1nnnn1C)c1ccc(C)cc1,test_scaffolds
NC(=O)CSc1ccccc1NC(=O)c1cc2ccccc2s1,test_scaffolds
Cn1nnnc1SCC(=O)N(C1=CCCCC1)C1CC1,test_scaffolds
O=C(Cn1nnc2ccccc21)NCc1nnc2ccccn12,test_scaffolds
COC(=O)c1ccc(CNC(=O)Cc2ccc(Cl)cc2)cc1,test_scaffolds
Cc1ccc(C)c(NC(=O)Cn2c(C)csc2=O)c1,test_scaffolds
O=C(CN1C(=O)COc2ccccc21)Nc1nc2c(s1)CCCC2,test_scaffolds
COC(=O)c1ccc(CNC(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
O=C(CCC(=O)N1CCSc2ccccc21)NCc1cccnc1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1Cc1ccncc1,test_scaffolds
CC(=O)Oc1ccc2ccccc2c1-c1cc(=O)n2c(n1)CCCCC2,test_scaffolds
CC(=O)c1ccc(OCCCC(=O)Nc2cccc3ncccc23)cc1,test_scaffolds
CC(=O)n1c(O)c(C=C2C=Nc3ccccc32)sc1=O,test_scaffolds
O=C(CCC(=O)N1CCSc2ccccc21)NC1CCCCC1,test_scaffolds
CC1CN(C(=O)CCC(=O)NC2CCCCC2)c2ccccc2S1,test_scaffolds
CSc1ncc(C(=O)Nc2ccc(Cl)cc2)c(C)n1,test_scaffolds
COc1ccc(NC(=O)c2cnc(SC)nc2C)c(OC)c1,test_scaffolds
CSc1ncc(C(=O)Nc2ccc(C)cc2C)c(C)n1,test_scaffolds
CSc1ncc(C(=O)Nc2ccccc2Cl)c(C)n1,test_scaffolds
Cc1oc2ncn3nc(-c4ccc(F)cc4)nc3c2c1C,test_scaffolds
COc1ccccc1-c1nc2c3c(C)c(C)oc3ncn2n1,test_scaffolds
COC(=O)c1sc(-n2cccc2)c(C(=O)OC)c1C,test_scaffolds
COCc1nnc(NC(=O)CSc2nc3ccccc3s2)o1,test_scaffolds
COc1ccc(OC)c(NC(=O)CSc2n[nH]c(N)n2)c1,test_scaffolds
O=C(CSc1ccc(-c2cccs2)nn1)N1CCCC1,test_scaffolds
Cc1nnc(NC(=O)CSc2ccc(-c3cccs3)nn2)s1,test_scaffolds
CC12CCC(C(=O)NCc3cccnc3)(CC1O)C2(C)C,test_scaffolds
CCC(CC)c1nc(C#N)c(NCc2cccnc2)o1,test_scaffolds
COc1ccc(-c2noc(CC(=O)Nc3ccccn3)n2)cc1,test_scaffolds
O=C(COc1ncnc2sccc12)c1c[nH]c2ccccc12,test_scaffolds
NC(=O)c1cc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cs1,test_scaffolds
CC(Oc1ccccc1)C(=O)OCc1nnc(-c2ccc(F)cc2)o1,test_scaffolds
O=C(NCc1ccco1)c1cccnc1Sc1ccccc1,test_scaffolds
Cc1cccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)o2)c1,test_scaffolds
Cc1cccn2c(=O)c3cc(C(=O)Nc4nccs4)sc3nc12,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2cnc3scc(C)n3c2=O)c1,test_scaffolds
Cc1nnc(SCCC(=O)N2CCCCC2)s1,test_scaffolds
Cn1c(SCC(N)=O)nnc1-c1csc2c1CCCC2,test_scaffolds
O=C(c1cc(Br)cs1)N1CCOCC1,test_scaffolds
CC1CN(C(=O)C(C)Sc2nnnn2C)CC(C)O1,test_scaffolds
CC1(C)C2CCC1(C)C(NC(=O)C1COc3ccccc3O1)C2,test_scaffolds
O=C(COC(=O)c1c(Cl)cccc1Cl)NCc1ccco1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)C2CC2)cc1,test_scaffolds
Fc1cc(F)c2[nH]cc(-c3nnnn3-c3ccc(Cl)cc3)c2c1,test_scaffolds
NC(=O)c1ccc2nc(NC(=O)c3ccco3)sc2c1,test_scaffolds
NS(=O)(=O)c1ccc(S(=O)(=O)c2cccs2)s1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1,test_scaffolds
O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1nncs1,test_scaffolds
Cc1ccc(-n2nc(C)c3c(C(=O)NC(C)C)cc(C)nc32)cc1,test_scaffolds
CCCNC(=O)c1cc(C)nc2c1c(C)nn2-c1ccc(C)cc1,test_scaffolds
COCCNC(=O)c1cc(C)nc2c1c(C)nn2-c1ccc(C)cc1,test_scaffolds
Cc1ccc(NC(=O)C2CCCCC2)cc1S(=O)(=O)N(C)C,test_scaffolds
CC1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1C(=O)C1CC1,test_scaffolds
CNC(=O)CSc1cn(CC(=O)N2CCCC2)c2ccccc12,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccc(C#N)cc2)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCOc2cccc(C)c2)cc1,test_scaffolds
CC1CCN(c2ccc3nnc(CCC(=O)N4CCCC4)n3n2)CC1,test_scaffolds
COc1ccc2oc(=O)c(-c3nc(-c4ccncc4)no3)cc2c1,test_scaffolds
Cc1ccc2oc(=O)c(-c3nc(-c4ccncc4)no3)cc2c1,test_scaffolds
CCOc1cccc2cc(-c3nc(-c4ccncc4)no3)c(=O)oc12,test_scaffolds
COc1ccc2cc(-c3nc(-c4ccncc4)no3)c(=O)oc2c1,test_scaffolds
CCN(CC)C(=O)c1sc2nc(C)ccc2c1N,test_scaffolds
CCC(C)NC(=O)Cn1c(C(=O)OC)ccc1-c1ccco1,test_scaffolds
COC(=O)c1ccc(-c2ccco2)n1CC(=O)NC(C)C,test_scaffolds
O=C(CSc1ncnc2ccccc12)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1ccc(NC(=O)C(C(C)C)N2Cc3ccccc3C2=O)cc1F,test_scaffolds
CC(OC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1)C(N)=O,test_scaffolds
COc1cccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)on2)c1,test_scaffolds
CC(C)C(C(=O)Nc1ccc(F)c(F)c1)N1Cc2ccccc2C1=O,test_scaffolds
Cc1cc(F)ccc1NC(=O)C(C(C)C)N1Cc2ccccc2C1=O,test_scaffolds
CC(C)C(C(=O)Nc1ccccc1)N1Cc2ccccc2C1=O,test_scaffolds
Cc1ccccc1NC(=O)C(C(C)C)N1Cc2ccccc2C1=O,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccc(F)cc2)no1,test_scaffolds
COc1ccccc1NC(=O)C(C(C)C)N1Cc2ccccc2C1=O,test_scaffolds
CC(C)CC(C(=O)Nc1cccnc1)N1Cc2ccccc2C1=O,test_scaffolds
CSc1ncccc1C(=O)Nc1nc(-c2ccc(C)o2)cs1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccccc2F)no1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccccc2O)no1,test_scaffolds
O=C(CN1C(=O)CCc2ccccc21)NCc1ccc2c(c1)OCO2,test_scaffolds
O=C(CN1Cc2ccccc2C1=O)Nc1cccnc1,test_scaffolds
COc1ccc(NC(=O)CN2Cc3ccccc3C2=O)cc1OC,test_scaffolds
COc1cccc(NC(=O)CN2Cc3ccccc3C2=O)c1,test_scaffolds
COc1ccc(NC(=O)CN2Cc3ccccc3C2=O)cc1,test_scaffolds
N#Cc1ccccc1NC(=O)CN1Cc2ccccc2C1=O,test_scaffolds
O=C(CN1Cc2ccccc2C1=O)Nc1ccc(Cl)cc1,test_scaffolds
O=C(CN1Cc2ccccc2C1=O)Nc1ccc(F)cc1F,test_scaffolds
COc1cc(NC(=O)CN2Cc3ccccc3C2=O)cc(OC)c1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)CN2Cc3ccccc3C2=O)c1,test_scaffolds
CCc1ccccc1NC(=O)CN1Cc2ccccc2C1=O,test_scaffolds
CCc1ccc(NC(=O)CN2Cc3ccccc3C2=O)cc1,test_scaffolds
O=C(CN1Cc2ccccc2C1=O)Nc1ccccc1F,test_scaffolds
O=C(CN1Cc2ccccc2C1=O)Nc1ccc(F)cc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)CN1Cc2ccccc2C1=O,test_scaffolds
CCOc1ccc(NC(=O)CN2Cc3ccccc3C2=O)cc1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CN1Cc2ccccc2C1=O,test_scaffolds
Cc1ccc(NC(=O)CN2Cc3ccccc3C2=O)cc1Cl,test_scaffolds
Cc1ccc(C)c(NC(=O)CN2Cc3ccccc3C2=O)c1,test_scaffolds
Cc1ccc(NC(=O)CN2Cc3ccccc3C2=O)c(C)c1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)CN2Cc3ccccc3C2=O)cc1,test_scaffolds
Cc1cc(C)cc(NC(=O)CN2Cc3ccccc3C2=O)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)CN2Cc3ccccc3C2=O)c1,test_scaffolds
CSc1cccc(NC(=O)CN2Cc3ccccc3C2=O)c1,test_scaffolds
CCc1cccc(NC(=O)CN2Cc3ccccc3C2=O)c1,test_scaffolds
O=C(CN1Cc2ccccc2C1=O)Nc1cc(F)ccc1F,test_scaffolds
Cc1ccc(NC(=O)CN2Cc3ccccc3C2=O)cc1F,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CN1Cc2ccccc2C1=O,test_scaffolds
O=C(CN1Cc2ccccc2C1=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
CCOC(=O)c1ccccc1NC(=O)CN1Cc2ccccc2C1=O,test_scaffolds
CCOc1ccccc1NC(=O)CN1Cc2ccccc2C1=O,test_scaffolds
O=C(CN1Cc2ccccc2C1=O)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1cc(F)ccc1NC(=O)CN1Cc2ccccc2C1=O,test_scaffolds
Cc1ccc(NC(=O)CN2Cc3ccccc3C2=O)cc1,test_scaffolds
O=C(CN1Cc2ccccc2C1=O)Nc1ccccc1,test_scaffolds
CC(=O)c1ccc(NC(=O)CN2Cc3ccccc3C2=O)cc1,test_scaffolds
O=C(CN1Cc2ccccc2C1=O)Nc1cc(Cl)ccc1Cl,test_scaffolds
O=C(CN1Cc2ccccc2C1=O)Nc1ccc(Br)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)CN2Cc3ccccc3C2=O)cc1,test_scaffolds
CCOc1ccc(N(C)C(=O)CN2Cc3ccccc3C2=O)cc1,test_scaffolds
CCc1ccc(N(C)C(=O)CN2Cc3ccccc3C2=O)cc1,test_scaffolds
CC(C(=O)Nc1ccc(Cl)cc1)N1Cc2ccccc2C1=O,test_scaffolds
CCOc1ncccc1C(=O)Nc1nn2cnnc2s1,test_scaffolds
CC(C(=O)Nc1ccc(F)cc1F)N1Cc2ccccc2C1=O,test_scaffolds
Cc1cccc(NC(=O)C(C)N2Cc3ccccc3C2=O)c1C,test_scaffolds
Cc1cccc(C)c1NC(=O)C(C)N1Cc2ccccc2C1=O,test_scaffolds
CCc1ccc(NC(=O)C(C)N2Cc3ccccc3C2=O)cc1,test_scaffolds
CC(C(=O)Nc1ccccc1F)N1Cc2ccccc2C1=O,test_scaffolds
CC(C(=O)Nc1cccc(F)c1)N1Cc2ccccc2C1=O,test_scaffolds
CC(C(=O)Nc1ccc(F)cc1)N1Cc2ccccc2C1=O,test_scaffolds
Cc1c(Cl)cccc1NC(=O)C(C)N1Cc2ccccc2C1=O,test_scaffolds
Cc1ccc(NC(=O)C(C)N2Cc3ccccc3C2=O)cc1Cl,test_scaffolds
Cc1ccc(NC(=O)C(C)N2Cc3ccccc3C2=O)cc1C,test_scaffolds
CCc1cccc(C)c1NC(=O)C(C)N1Cc2ccccc2C1=O,test_scaffolds
CCc1cccc(NC(=O)C(C)N2Cc3ccccc3C2=O)c1,test_scaffolds
CC(C(=O)Nc1cc(F)ccc1F)N1Cc2ccccc2C1=O,test_scaffolds
Cc1ccc(NC(=O)C(C)N2Cc3ccccc3C2=O)cc1F,test_scaffolds
CC(=O)C(Sc1nnnn1-c1ccc(O)cc1)c1ccccc1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)C(C)N1Cc2ccccc2C1=O,test_scaffolds
CC(C(=O)Nc1ccc(F)c(Cl)c1)N1Cc2ccccc2C1=O,test_scaffolds
CC(C(=O)Nc1ccc(F)c(F)c1)N1Cc2ccccc2C1=O,test_scaffolds
Cc1cc(F)ccc1NC(=O)C(C)N1Cc2ccccc2C1=O,test_scaffolds
CC(C(=O)N(C)c1ccc(F)cc1)N1Cc2ccccc2C1=O,test_scaffolds
COCc1cc(C(C)=O)ccc1OCc1cc(=O)n2ccsc2n1,test_scaffolds
O=C(COCc1cc(-c2ccc(F)cc2)on1)N1CCCC1,test_scaffolds
O=C(COCc1cc(-c2cccs2)on1)N1CCCCC1,test_scaffolds
O=C(COCc1cc(-c2cccs2)on1)N1CCCC1,test_scaffolds
NC(=O)C1CCN(C(=O)COCc2cc(-c3cccs3)on2)CC1,test_scaffolds
CC1CCN(C(=O)COCc2cc(-c3cccs3)on2)CC1,test_scaffolds
O=C(COCc1cc(-c2ccco2)on1)N1CCc2ccccc2C1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)N1CCSc2ccccc21,test_scaffolds
CCC(Sc1nc2ncccc2[nH]1)C(=O)Nc1cccc(OC)c1,test_scaffolds
CCC(Sc1nc2ncccc2[nH]1)C(=O)Nc1ccccc1F,test_scaffolds
CCC(Sc1nc2ncccc2[nH]1)C(=O)NCC1CCCO1,test_scaffolds
CSc1ccccc1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
CC(=O)c1sc(NC(=O)Cn2cnc3sccc3c2=O)nc1C,test_scaffolds
COc1ccccc1CC(=O)NCc1cccc(C(F)(F)F)c1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(Cl)cc1F,test_scaffolds
CCn1c(SCc2nc(-c3cccs3)no2)nnc1C1CC1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
Cc1cnc(C(=O)N(Cc2ccccc2)Cc2ccco2)cn1,test_scaffolds
CC(=O)c1cccc(NC(=O)Cn2c(C)csc2=O)c1,test_scaffolds
CCC(CC)C(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CC(NC(=O)Nc1ccccc1)C(=O)N1CCc2ccccc21,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(C#N)c(Cl)c1,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)Nc1cccc2cccnc12,test_scaffolds
Cc1ccc(F)cc1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
COc1cc(C)ccc1OCC(=O)NC1CCSc2ccccc21,test_scaffolds
COc1cccc(CNC(=O)C(C)NC(=O)c2ccco2)c1,test_scaffolds
N#Cc1ccsc1NC(=O)Cc1ccc2c(c1)CCC2,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1sccc1C#N,test_scaffolds
O=C(Nc1cnccn1)C1CC1c1ccc(Cl)cc1,test_scaffolds
O=C(Nc1ccccc1)NC1CCN(C(=O)c2ccccc2)CC1,test_scaffolds
c1ccc(-n2nnnc2SCC2CCCO2)cc1,test_scaffolds
OCc1csc(Cc2nc3ccccc3s2)n1,test_scaffolds
Cc1cccc(NC(=O)CSc2nc(-c3ccco3)n[nH]2)c1,test_scaffolds
CCNC(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2,test_scaffolds
CC(C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
CC(=O)c1cc2c(cc1NC(=O)c1ccc(C)o1)OCO2,test_scaffolds
CC(=O)c1cccc(NC(=O)CCOc2ccc(C)cc2)c1,test_scaffolds
NC(=O)c1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cs1,test_scaffolds
CCC(=O)Nc1ccc(C(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
CCCn1c(SCc2cc(=O)oc3cc(C)ccc23)n[nH]c1=O,test_scaffolds
CCCn1c(SCc2cc(=O)oc3c(C)c(C)ccc23)n[nH]c1=O,test_scaffolds
Cn1cnnc1SCC(=O)Nc1cccc(Oc2ccccc2)c1,test_scaffolds
O=C(CSc1ccc2c(c1)OCCO2)c1ccc[nH]1,test_scaffolds
O=C1CN(C(=O)CCc2c[nH]c3ccccc23)c2ccccc2N1,test_scaffolds
O=C1OCCC1Sc1ncnc2sc3c(c12)CCCC3,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1cccc(C#N)c1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2c(C)cccc2C)CC1,test_scaffolds
CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)N=C(O)CS2,test_scaffolds
O=S(=O)(NCc1ccccc1)c1ccc2c(c1)N=C(O)CS2,test_scaffolds
CCOC(=O)C1CCCCN1c1c(-c2ccc(C)cc2)c(=O)c1=O,test_scaffolds
Cc1ccc(-c2c(N3CCCCC3)c(=O)c2=O)cc1,test_scaffolds
CCOC(=O)C1CCCCN1c1c(-c2ccccc2)c(=O)c1=O,test_scaffolds
CCOC(=O)C1CCN(c2c(-c3ccccc3)c(=O)c2=O)CC1,test_scaffolds
NC(=O)C1CCN(c2c(-c3ccccc3)c(=O)c2=O)CC1,test_scaffolds
CC1CCCN(c2c(-c3ccccc3)c(=O)c2=O)C1,test_scaffolds
CC1CCN(c2c(-c3ccccc3)c(=O)c2=O)CC1,test_scaffolds
CC1CC(C)CN(c2c(-c3ccccc3)c(=O)c2=O)C1,test_scaffolds
Cc1ccc(-c2c(N3CCCCC3)c(=O)c2=O)cc1C,test_scaffolds
O=C(NC1CCCC1)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1,test_scaffolds
CCC(C)NC(=O)C1CCCN(S(=O)(=O)N2CCOCC2)C1,test_scaffolds
CCCNC(=O)C1CCCN(S(=O)(=O)N2CCOCC2)C1,test_scaffolds
Cc1cccc(S(=O)Cc2ccc(C(=O)N3CCOCC3)o2)c1,test_scaffolds
Cc1cccc(S(=O)Cc2ccc(C(=O)NC3CCCC3)o2)c1,test_scaffolds
Cc1cccc(S(=O)Cc2ccc(C(=O)NCc3ccco3)o2)c1,test_scaffolds
Cc1ncc(CS(=O)(=O)c2ccccc2)c(N)n1,test_scaffolds
O=C(CCCC(=O)Nc1ccccn1)NCc1ccc(F)cc1,test_scaffolds
COc1ccc(-n2nnnc2SC2CCCCC2=O)cc1,test_scaffolds
O=C(N=c1[nH]c2ccccc2s1)c1cccnc1,test_scaffolds
O=C(CSc1nc2ccccc2o1)Nc1ccncc1,test_scaffolds
O=C(CSc1ncccn1)Nc1ccc(Cc2ccncc2)cc1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccncc2)n[nH]1,test_scaffolds
CC1=C(C(=O)NCc2cccnc2)C2(CCCCCC2)OC1=O,test_scaffolds
COc1ccc(Nc2ncnc3c2nc2n3CCCC2)cc1OC,test_scaffolds
CCc1nc2cccnc2n1-c1ccc(CC(=O)NC2CCCC2)cc1,test_scaffolds
CCOc1ccc(-c2cc(C(=O)NCc3cccnc3)n[nH]2)cc1,test_scaffolds
Cc1ccc2[nH]c3c(=O)n(CC(=O)Nc4cccnc4)ncc3c2c1,test_scaffolds
C=CCNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
CC(C)(C)NC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COc1ccc(CC(=O)NCc2nc3ccccc3[nH]2)cc1OC,test_scaffolds
O=C(Nc1nccs1)C1(Cc2nc3ccccc3[nH]2)CCCC1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1nc2ccccc2[nH]1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1ccc(F)cc1F,test_scaffolds
O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOCC1,test_scaffolds
CC1(C)C(=O)C2(C(=O)Nc3ccccc3-n3cccc3)CCC1C2,test_scaffolds
CC(C(=O)N1CCc2ccccc21)N1CCc2ccccc21,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2ncccn2)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2ncccn2)c1C,test_scaffolds
CC(Sc1nnc(-c2ccc(F)cc2)n1C)C(=O)N1CCCC1,test_scaffolds
CC(NC(=O)CSc1ncccn1)c1ccc2c(c1)OCO2,test_scaffolds
Fc1cccc(CSc2nc3ncccc3o2)c1,test_scaffolds
N#Cc1ccccc1CSc1nc2ncccc2o1,test_scaffolds
N#Cc1cccc(CSc2nc3ncccc3o2)c1,test_scaffolds
CCN(Cc1ccccc1)C(=O)CSc1nc2ncccc2o1,test_scaffolds
Cc1ccc(CNC(=O)CSc2nc3ncccc3o2)cc1,test_scaffolds
CCc1ccc(-c2n[nH]c(SCC(=O)NCc3ccco3)n2)cc1,test_scaffolds
N#Cc1cccc(COC(=O)c2cncc(Br)c2)c1,test_scaffolds
COC(=O)c1sccc1S(=O)(=O)N1CCC2(CC1)OCCO2,test_scaffolds
O=C(Cn1c(=O)oc2cc(Cl)ccc21)NCCCc1ccco1,test_scaffolds
CCCNc1c(NC(=O)c2ccco2)c(=O)oc2ccccc12,test_scaffolds
Cc1cc(C)cc(NC(=O)CN2C=NS(=O)(=O)c3ccccc32)c1,test_scaffolds
CCc1ccccc1NC(=O)CN1C=NS(=O)(=O)c2ccccc21,test_scaffolds
O=C(CN1C=NS(=O)(=O)c2ccccc21)Nc1ccc(F)cc1,test_scaffolds
COc1ccccc1NC(=O)CN1C=NS(=O)(=O)c2ccccc21,test_scaffolds
Cc1ccccc1NC(=O)CN1C=NS(=O)(=O)c2ccccc21,test_scaffolds
CCc1ccc(NC(=O)CN2C=NS(=O)(=O)c3ccccc32)cc1,test_scaffolds
COc1cccc(NC(=O)CN2C=NS(=O)(=O)c3ccccc32)c1,test_scaffolds
O=C(CN1C=NS(=O)(=O)c2ccccc21)Nc1ccccc1F,test_scaffolds
CCc1cccc(NC(=O)CN2C=NS(=O)(=O)c3ccccc32)c1,test_scaffolds
CC(=O)Nc1ccc(SCCOc2ccc(F)cc2)cc1,test_scaffolds
COc1cc2ccccc2cc1C(=O)NCc1ccccn1,test_scaffolds
COc1ccc(OC)c(C2CC(c3cccnc3)=Nc3nnnn32)c1,test_scaffolds
COc1ccccc1C1CC(c2cccnc2)=Nc2nnnn21,test_scaffolds
Cc1ccc(C2CC(c3cccnc3)=Nc3nnnn32)cc1,test_scaffolds
COCCNC(=O)c1ccc2c(c1)ncn2-c1ccccc1OC,test_scaffolds
Cc1cc(NC(=O)CCCC(=O)c2ccccc2)n[nH]1,test_scaffolds
Cc1nn(C)c(Oc2ccccc2)c1CCNC(=O)CC(C)C,test_scaffolds
Cc1nn(CCNC(=O)c2ccc(F)cc2)c(C)c1Br,test_scaffolds
Cn1ccnc1SCc1nc(-c2cccc(Cl)c2)no1,test_scaffolds
Cc1nn(C)cc1S(=O)(=O)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1nn(C)cc1-c1nnc(C23CC4CC(CC(C4)C2)C3)o1,test_scaffolds
CCCCNC(=O)C1CCCN(S(=O)(=O)N2CCCCCC2)C1,test_scaffolds
Cc1c(C(=O)OCc2ccccc2)cnc2c(C#N)cnn12,test_scaffolds
Cc1ccc(CNC(=O)C2(C)Oc3ccccc3NC2=O)cc1,test_scaffolds
O=C(CCC(=O)c1ccc(Br)cc1)NCc1ccncc1,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)NCc1cccnc1,test_scaffolds
O=C(CCNC(=O)c1ccc(Cl)cc1)NCc1ccccn1,test_scaffolds
Cn1cc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cn1,test_scaffolds
NC(=O)c1cc(Cl)c2c(Cl)cc(Cl)cc2n1,test_scaffolds
O=c1cnc(-c2ccc(C(F)(F)F)cc2)cn1O,test_scaffolds
O=C(NCCN(C(=O)c1ccco1)c1ccccc1)c1ccco1,test_scaffolds
O=C(Cn1nnc(-c2ccccc2)n1)Nn1nnc(-c2ccccc2)n1,test_scaffolds
CC(Sc1nc2ccccc2n1-c1ccccc1)C(=O)N(C)C,test_scaffolds
CC(=O)N1c2ccc(S(=O)(=O)NCc3ccc(C)o3)cc2CC1C,test_scaffolds
CC(=O)N1c2ccc(S(=O)(=O)N(C)Cc3ccco3)cc2CC1C,test_scaffolds
Cc1ccc(-n2c(SC(C)C(=O)N(C)C)nc3ccccc32)cc1,test_scaffolds
Cn1c(=O)c2c(ncn2CC2CCCO2)n(C)c1=O,test_scaffolds
COc1ccc(C(C)NS(=O)(=O)c2cccc3cccnc23)cc1,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)Oc1ccccc1C#N,test_scaffolds
O=C(OCC(=O)N1CCOCC1)c1cncc(Br)c1,test_scaffolds
Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
Cn1cc(NC(=O)NCc2ccc(F)cc2)c2ccccc2c1=O,test_scaffolds
CCN(Cc1ccccc1)C(=O)Nc1cn(C)c(=O)c2ccccc12,test_scaffolds
Cc1ccc(CNC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1,test_scaffolds
Cn1cc(NC(=O)NC2CCCC2)c2ccccc2c1=O,test_scaffolds
c1nc(NCc2ccc3c(c2)OCO3)c2nc3n(c2n1)CCCCC3,test_scaffolds
CCOCCCNC(=O)C1=C(C)C(=O)OC12CCCCCC2,test_scaffolds
CCNC(=O)C1CCCN(S(=O)(=O)N2CCCCCC2)C1,test_scaffolds
CC1CCCCC1NS(=O)(=O)c1ccc2c(c1)CC(=O)N2C,test_scaffolds
O=C(Nc1nn2cnnc2s1)c1cncc(Br)c1,test_scaffolds
COc1ccc(-c2noc(N3CCC(C(N)=O)CC3)n2)cc1OC,test_scaffolds
COc1ccc(-c2noc(N3CC(C)CC(C)C3)n2)cc1OC,test_scaffolds
CC(=O)OCc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
Cc1cc(NC(=O)Cn2ncc3c([nH]c4ccccc43)c2=O)no1,test_scaffolds
O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)NC1CCCCCC1,test_scaffolds
CCN(CC)C(=O)CCOc1ccc(Cl)c2cccnc12,test_scaffolds
CCN(CC)C(=O)CCOc1cccc2cccnc12,test_scaffolds
CCN(CC)C(=O)CCSc1cccc2cccnc12,test_scaffolds
CCN(CC)C(=O)CCSc1nc2cc(Cl)ccc2o1,test_scaffolds
CCN(CC)C(=O)CCSc1nc2ccccc2o1,test_scaffolds
CCN(CC)C(=O)CCSc1nnc(-c2cccnc2)o1,test_scaffolds
CCN(CC)C(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
CCN(CC)C(=O)COc1cccc2cccnc12,test_scaffolds
CSc1ncc(C(=O)Nc2ccc(C(C)=O)cc2)c(C)n1,test_scaffolds
COc1cccc(NC(=O)c2cnc(SC)nc2C)c1,test_scaffolds
CSc1ncc(C(=O)Nc2ccccc2Br)c(C)n1,test_scaffolds
CSc1ncc(C(=O)Nc2cccc(Cl)c2)c(C)n1,test_scaffolds
CSc1ncc(C(=O)Nc2ccc(F)cc2F)c(C)n1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccc(Cl)cc1,test_scaffolds
CSc1ncc(C(=O)Nc2cccc(C)c2C)c(C)n1,test_scaffolds
CSc1ncc(C(=O)Nc2c(C)cccc2C)c(C)n1,test_scaffolds
CCc1ccccc1NC(=O)c1cnc(SC)nc1C,test_scaffolds
CCc1ccc(NC(=O)c2cnc(SC)nc2C)cc1,test_scaffolds
CSc1ncc(C(=O)Nc2ccccc2F)c(C)n1,test_scaffolds
CSc1ncc(C(=O)Nc2cccc(F)c2)c(C)n1,test_scaffolds
CSc1ncc(C(=O)Nc2ccc(F)cc2)c(C)n1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1cnc(SC)nc1C,test_scaffolds
CCOc1ccc(NC(=O)c2cnc(SC)nc2C)cc1,test_scaffolds
CSc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1,test_scaffolds
CSc1ncc(C(=O)Nc2ccccc2C)c(C)n1,test_scaffolds
CSc1ncc(C(=O)Nc2cc(C)ccc2C)c(C)n1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2cnc(SC)nc2C)cc1,test_scaffolds
CSc1ncc(C(=O)Nc2ccc(C)c(C)c2)c(C)n1,test_scaffolds
CSc1ncc(C(=O)Nc2c(C)cc(C)cc2C)c(C)n1,test_scaffolds
CSc1ncc(C(=O)Nc2cc(C)cc(C)c2)c(C)n1,test_scaffolds
CSc1ncc(C(=O)Nc2cccc(C(C)=O)c2)c(C)n1,test_scaffolds
CCc1cccc(C)c1NC(=O)c1cnc(SC)nc1C,test_scaffolds
CCc1cccc(NC(=O)c2cnc(SC)nc2C)c1,test_scaffolds
CSc1ncc(C(=O)Nc2ccc3c(c2)OCCO3)c(C)n1,test_scaffolds
CSc1ncc(C(=O)NCCc2c[nH]c3ccccc23)c(C)n1,test_scaffolds
CSc1ncc(C(=O)Nc2cc(F)ccc2F)c(C)n1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1cnc(SC)nc1C,test_scaffolds
CSc1ncc(C(=O)Nc2ccc(F)cc2C)c(C)n1,test_scaffolds
CCOc1ccc(OCC)c(NC(=O)c2cnc(SC)nc2C)c1,test_scaffolds
COc1ccc(NC(=O)c2cnc(SC)nc2C)cc1Cl,test_scaffolds
CSc1ncc(C(=O)Nc2ccc(C)cc2)c(C)n1,test_scaffolds
COc1ccccc1NC(=O)c1cnc(SC)nc1C,test_scaffolds
CSc1ncc(C(=O)Nc2c(C)cccc2C)c(C(F)(F)F)n1,test_scaffolds
CCc1nc(SC)ncc1C(=O)Nc1ccc(C(C)=O)cc1,test_scaffolds
CCc1nc(SC)ncc1C(=O)Nc1cc(OC)cc(OC)c1,test_scaffolds
COc1cccc(C=Cc2nnc(-c3ccco3)o2)c1OC,test_scaffolds
CCc1nc(SC)ncc1C(=O)Nc1cccc(C(C)=O)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)c1cnc(SC)nc1CC,test_scaffolds
CCc1nc(SC)ncc1C(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
CCc1nc(SC)ncc1C(=O)NCCc1c[nH]c2ccccc12,test_scaffolds
CCNC(=O)CCOc1ccc(Cl)c2cccnc12,test_scaffolds
CCNC(=O)CCSc1nc2ccccc2o1,test_scaffolds
CCNC(=O)CCSc1nnc(-c2cccnc2)o1,test_scaffolds
O=S1(=O)N=C2CCCCCN2C(c2cccc(C(F)(F)F)c2)N1,test_scaffolds
Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCOCC1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(CO)cc2)s1,test_scaffolds
CN(C1CCCCC1)S(=O)(=O)c1ccc(-n2cccn2)cc1,test_scaffolds
CC1CCC(NS(=O)(=O)c2ccc(-n3cccn3)cc2)CC1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)N2CCn3cccc3C2C)c1,test_scaffolds
CCNC(=O)CSc1nnc(Cc2ccccc2)n1C,test_scaffolds
COc1ccccc1N1CC(C(=O)N2CCC2)CC1=O,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCn3cccc3C2C)cc1,test_scaffolds
CCOC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
CCOC(=O)CC(C)Oc1ccc(Cl)c2cccnc12,test_scaffolds
CCOC(=O)CC(C)Oc1cccc2cccnc12,test_scaffolds
CCOC(=O)CC(C)Sc1cccc2cccnc12,test_scaffolds
CCOC(=O)CC(C)Sc1nc2ccccc2o1,test_scaffolds
CCOC(=O)CC(C)Sc1nnc(-c2cccnc2)o1,test_scaffolds
Cc1ccc2nc(NCc3ccccc3)c3nnnn3c2c1,test_scaffolds
COCCNc1nc2ccc(C)cc2n2nnnc12,test_scaffolds
COCCCNc1nc2ccc(C)cc2n2nnnc12,test_scaffolds
COc1ccccc1CNc1nc2ccc(C)cc2n2nnnc12,test_scaffolds
Cc1ccc2nc(NCCC(C)C)c3nnnn3c2c1,test_scaffolds
CCOC(=O)N1CCN(c2c(-c3ccc(Cl)cc3)c(=O)c2=O)CC1,test_scaffolds
Cc1noc(C)c1COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3,test_scaffolds
CCOC(=O)C=c1[nH]c(=O)c(=Cc2ccc(C)s2)s1,test_scaffolds
COc1ccc(NC(=O)c2cc(C3CC3)n[nH]2)cc1,test_scaffolds
COc1cc(NC(=O)c2cc(C3CC3)n[nH]2)cc(OC)c1OC,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cc(C3CC3)n[nH]2)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1cc(C2CC2)n[nH]1,test_scaffolds
COc1cc(Cl)c(NC(=O)c2cc(C3CC3)n[nH]2)c(OC)c1,test_scaffolds
CCCN(CCC)C(=O)c1cc(-c2ccco2)n[nH]1,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1cc(-c2ccccc2)n[nH]1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N3CCOCC3)[nH]n2)cc1C,test_scaffolds
CSc1ccccc1C(=O)NCC1COc2ccccc2O1,test_scaffolds
CCOCc1cnc(C)nc1NC(=O)c1cc(OC)cc(OC)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCOc2ccc(C)cc2)cc1,test_scaffolds
c1cc(-c2nnc(CC34CC5CC(CC(C5)C3)C4)o2)ccn1,test_scaffolds
COc1ccc(-c2nnc(SCC3CCCCO3)o2)cc1OC,test_scaffolds
COc1ccc(C2OC(=O)CC2C(=O)NC(C)C)cc1OC,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCn3cccc3C2C)cc1C,test_scaffolds
COc1ccc(C(=O)NCc2cccc3ccccc23)c(OC)n1,test_scaffolds
O=C(Cc1ccc2c(c1)OCCO2)NCc1cccc(Cl)c1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2,test_scaffolds
O=C(Nc1cc2c(cc1Br)OCCO2)C1CCCO1,test_scaffolds
O=C(Cc1ccc2c(c1)OCCO2)NCc1ccccc1F,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N2CCn3cccc3C2C)c(C)c1,test_scaffolds
CC1c2cccn2CCN1S(=O)(=O)c1c(F)cccc1F,test_scaffolds
N#CCSc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCNc1nc(-c2ccc(F)c(F)c2)c(C)s1,test_scaffolds
COC(=O)CCNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,test_scaffolds
CCn1nc(C(=O)Nc2ccc(C(N)=O)cc2)c2ccccc2c1=O,test_scaffolds
Cc1ccc(-c2c(N3CCC(C)CC3)c(=O)c2=O)cc1,test_scaffolds
CC1c2cccn2CCN1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
COc1cccc(-c2csc(NC(=O)C(C)C)n2)c1,test_scaffolds
COc1cccc(NC(=O)Cn2ccc3ccccc32)c1,test_scaffolds
CCOC(=O)c1cc(-c2nnc(C)o2)c(C)nc1C,test_scaffolds
CCOC(=O)c1cc(-c2nnc(C(F)(F)F)o2)c(C)nc1C,test_scaffolds
COc1ccc(NC(=O)Cn2c(C)cc3ccccc32)c(OC)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)Cn2c(C)cc3ccccc32)c1,test_scaffolds
COc1ccc(OCC(=O)Nc2nc(-c3cccs3)cs2)cc1,test_scaffolds
CC(Oc1ccccc1)C(=O)NCc1cccs1,test_scaffolds
CCc1cccc(OCC(=O)NCc2cccs2)c1,test_scaffolds
Cc1cccc(OCC(=O)NCc2cccs2)c1C,test_scaffolds
Cc1cccc(OC(C)C(=O)NCc2cccs2)c1,test_scaffolds
Cc1cnc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)s1,test_scaffolds
Cc1cc(C(=O)Nc2nc(-c3cccnc3)cs2)c(C)o1,test_scaffolds
Cc1ccn2c(NC(=O)C3CCC3)c(-c3cccs3)nc2c1,test_scaffolds
OCc1cn(Cc2ccccc2F)c2ccccc12,test_scaffolds
Cn1ccnc1SCc1nc(-c2ccc(Cl)cc2)no1,test_scaffolds
CCn1c(-c2ccc3c(c2)OCCO3)cnc1SC(C)C(N)=O,test_scaffolds
CCn1c(-c2ccc3c(c2)OCCO3)cnc1SC(C)C#N,test_scaffolds
Cn1nc(C(=O)N2CCN(c3ncccn3)CC2)ccc1=O,test_scaffolds
COc1ccccc1S(=O)(=O)N1CCn2cccc2C1C,test_scaffolds
Cn1ccnc1SCc1nc(-c2ccc(F)cc2)no1,test_scaffolds
Cc1cccn2c(=O)cc(COC(=O)c3n[nH]c4ccccc34)nc12,test_scaffolds
COc1cccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1,test_scaffolds
COc1ccc(C(=O)NC(c2ccccc2)c2ccncc2)cc1,test_scaffolds
O=C(NC(c1ccccc1)c1ccncc1)c1ccccc1,test_scaffolds
COc1cc(OC)cc(C(=O)NC(c2ccccc2)c2ccncc2)c1,test_scaffolds
N#Cc1cccc(C(=O)NC(c2ccccc2)c2ccncc2)c1,test_scaffolds
O=C(NC(c1ccccc1)c1ccncc1)c1cc(F)cc(F)c1,test_scaffolds
O=C(NC(c1ccccc1)c1ccncc1)c1ccccc1F,test_scaffolds
Cc1occc1-c1nnc(SCC2CCCO2)n1-c1ccccc1,test_scaffolds
OCCSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1,test_scaffolds
Cc1cc(F)ccc1NC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
CC(=O)c1ccc(N2CCN(C(=O)c3ccncc3)CC2)cc1,test_scaffolds
Cc1cc(C)c(C#N)c(SCc2cc(=O)n3c(C)cccc3n2)n1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(F)cc1F,test_scaffolds
N#Cc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
Cc1ccc(C)c(C(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
COCc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
O=C(Cc1ccccc1Cl)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1cc(F)cc(F)c1,test_scaffolds
COc1ccccc1CC(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Cc1ccccc1F)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
COc1ccc(OC)c(C(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
O=c1c2ccccc2ncn1Cc1cc(Cl)c2c(c1)OCCCO2,test_scaffolds
COc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c(F)c1,test_scaffolds
CSc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
O=C(CCc1ccc(F)cc1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
COc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1F,test_scaffolds
O=C(CCc1ccccc1F)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
Nc1nc(N)nc(COC(=O)CC(c2ccccc2)c2ccccc2)n1,test_scaffolds
N#Cc1ccc(C(=O)NCCCOC2CCCCC2)cc1,test_scaffolds
c1ccc(-c2nn(-c3ccccc3)cc2CSc2ncn[nH]2)cc1,test_scaffolds
N#Cc1cccc(C(=O)NCCCOC2CCCCC2)c1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)NCCCOC2CCCCC2)cc1,test_scaffolds
NC(=O)Nc1cccc(C(=O)NCCCOC2CCCCC2)c1,test_scaffolds
O=C(Cc1noc2ccccc12)NCCCOC1CCCCC1,test_scaffolds
Cc1cc(C(=O)NCC(=O)NC2CC2)c2ccccc2n1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCC(=O)NC1CC1,test_scaffolds
O=C(Cc1coc2ccc3ccccc3c12)NCC(=O)NC1CC1,test_scaffolds
O=C(CNC(=O)c1ccc(NC(=O)c2cccs2)cc1)NC1CC1,test_scaffolds
CSc1nc(C)c(CCC(=O)NCC(=O)NC2CC2)c(C)n1,test_scaffolds
O=C(Cc1ccc(N2CCCC2=O)cc1)NCC(=O)NC1CC1,test_scaffolds
O=C(CNC(=O)c1cnn(Cc2ccccc2)c1)NC1CC1,test_scaffolds
Cc1cc(C(=O)OC(C(=O)N2CCCC2)c2ccccc2)c(C)o1,test_scaffolds
Nc1nc(N)nc(CSc2nnc(NCc3ccccc3)s2)n1,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)c1cccc2ccccc12,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)C(C)Oc1ccccc1,test_scaffolds
Cc1cccc(OC(C)C(=O)NCC(=O)Nc2c(C)cccc2C)c1,test_scaffolds
O=C(Oc1ccc2c(c1)OCO2)c1ccc(-n2cccn2)cc1,test_scaffolds
O=C(c1cnn(C(=O)c2ccccc2F)c1)c1ccccc1O,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)CCC3)cc1,test_scaffolds
CC(=O)c1sc(NC(=O)C2CCCC2)nc1C,test_scaffolds
Cc1ccc2[nH]c3c(=O)n(CC(=O)Nc4cc(C)on4)ncc3c2c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(C#N)cc1,test_scaffolds
O=C(Cn1nnc2ccccc21)N1CCc2ccccc21,test_scaffolds
O=C(Cn1nnc2ccccc21)NCc1cccs1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1noc2c1CCCCC2,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2noc3c2CCCCC3)CC1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(OC)c(Cl)c1,test_scaffolds
O=C(CSc1nc(-c2ccco2)n[nH]1)Nc1ccc(F)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2noc3c2CC(C)CC3)c1,test_scaffolds
COc1ccc(NC(=O)c2noc3c2CC(C)CC3)cc1OC,test_scaffolds
COc1ccc(NC(=O)c2noc3c2CC(C)CC3)cc1,test_scaffolds
CC1CCc2onc(C(=O)Nc3cc(Cl)ccc3O)c2C1,test_scaffolds
COc1ccc(NC(=O)c2noc3c2CC(C)CC3)c(OC)c1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1noc2c1CC(C)CC2,test_scaffolds
COc1cc(NC(=O)c2noc3c2CC(C)CC3)cc(OC)c1OC,test_scaffolds
CSc1ccccc1NC(=O)c1noc2c1CC(C)CC2,test_scaffolds
N#CCCN(C(=O)c1noc2c1CCCC2)c1ccccc1,test_scaffolds
COc1cccc(NC(=O)c2noc3c2CCCC3)c1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)c1noc2c1CCCC2,test_scaffolds
COc1ccc(NC(=O)c2noc3c2CCCC3)c(OC)c1,test_scaffolds
CCN(C(=O)c1noc2c1CCCC2)c1ccccc1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)c2noc3c2CCCC3)cc1,test_scaffolds
COc1ccc(NC(=O)c2noc3c2CCCC3)cc1Cl,test_scaffolds
COc1ccc(OC)c(NC(=O)c2noc3c2CCCC3)c1,test_scaffolds
CCOc1ccc(NC(=O)c2noc3c2CCCC3)cc1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2noc3c2CCCC3)cc1,test_scaffolds
Cc1ccccc1NC(=O)c1noc2c1CCCC2,test_scaffolds
COc1ccccc1NC(=O)c1noc2c1CCCC2,test_scaffolds
Cc1ccccc1N(C)C(=O)c1noc2c1CCCC2,test_scaffolds
c1ccc(OCCNc2nnnn2-c2ccccc2)cc1,test_scaffolds
O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1ccccc1,test_scaffolds
COc1ccc(CNC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1,test_scaffolds
O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1ccc(F)cc1,test_scaffolds
Cc1ccc(CNC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1,test_scaffolds
O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1ccccc1F,test_scaffolds
N#Cc1ccccc1NC(=O)CSc1nc(-c2ccncc2)n[nH]1,test_scaffolds
C=CCNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
CNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
O=C1CCSc2ccc(S(=O)(=O)NCC3CCCO3)cc2N1,test_scaffolds
Cc1cc(N2CCC(C(N)=O)CC2)nc2c(C)cccc12,test_scaffolds
CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1NC(C)C,test_scaffolds
CC1CCN(C(=O)C(C)Oc2ccc(C#N)cc2)CC1,test_scaffolds
Cc1cc(-c2ccc(S(=O)(=O)N3CCOCC3)s2)on1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(-c3nnco3)cc2)c1C,test_scaffolds
N#Cc1ccccc1COc1ccc(-c2nnco2)cc1,test_scaffolds
O=C(c1cc(S(=O)(=O)NC2CCCC2)cs1)N1CCCC1,test_scaffolds
CCn1cc2nc(SC)n(Cc3ccc(OC)cc3)c(=O)c2n1,test_scaffolds
CCn1cc2nc(SC)n(Cc3ccccc3)c(=O)c2n1,test_scaffolds
CC(C)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O,test_scaffolds
O=C1CSc2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2N1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2c(F)c(F)cc(F)c2F)c1C,test_scaffolds
N#Cc1ccccc1COC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
CSc1ncc2c(n1)-c1ccccc1N(C)S2(=O)=O,test_scaffolds
Cc1cnc(C(=O)NCCc2ccc(C(F)(F)F)cc2)cn1,test_scaffolds
Cc1cc2nc(CSc3n[nH]c(N)n3)cc(=O)n2o1,test_scaffolds
N#Cc1ccccc1CSc1nnnn1-c1cccc(F)c1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cccc(C#N)c2)s1,test_scaffolds
CC1c2cccn2CCN1S(=O)(=O)c1ccc(F)c(Cl)c1,test_scaffolds
CC1c2cccn2CCN1S(=O)(=O)c1ccccc1C(F)(F)F,test_scaffolds
CC1c2cccn2CCN1S(=O)(=O)c1ccc(F)c(F)c1F,test_scaffolds
CC(=O)Nc1cccc(OCC(=O)N2CCC(C)CC2)c1,test_scaffolds
COc1cccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c1OC,test_scaffolds
COc1cccc(CNC(=O)Cc2cccc(OC)c2)c1,test_scaffolds
COC(=O)N1CCC(C(=O)C2C(=O)OC(C)(C)OC2=O)CC1,test_scaffolds
CC1(C)C(=O)C2(C(=O)N3CCc4ccccc4C3)CCC1C2,test_scaffolds
CC12CCC(C(=O)Nc3ccc4c(c3)OCO4)(CC1O)C2(C)C,test_scaffolds
Cc1cnc(C(=O)Nc2nc(-c3ccc(C)o3)cs2)cn1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(C(C)C)cc1,test_scaffolds
CCC1CCCCN1C(=O)COc1ccc(Cl)cc1C(N)=O,test_scaffolds
CC1CCN(C(=O)COc2ccc(Cl)cc2C(N)=O)CC1,test_scaffolds
NC(=O)c1cc(Cl)ccc1OCC(=O)N1CCCCC1,test_scaffolds
CC(NC(=O)COc1ccc(Cl)cc1C(N)=O)c1cccs1,test_scaffolds
Cc1nn(CC(=O)N2CCOCC2)c(C)c1S(=O)(=O)N(C)C,test_scaffolds
NS(=O)(=O)c1ccc(OCCSc2ccccc2F)cc1,test_scaffolds
Cc1nn(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c(C#N)c1C,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ccc(F)cc2F)nc1=O,test_scaffolds
COC(=O)c1cc(CSc2ccc(NC(C)=O)cc2)oc1C,test_scaffolds
CC(=O)c1cccc(OCc2cc(=O)n3ccsc3n2)c1,test_scaffolds
CC(=O)c1cccc(OCC(=O)NCC(=O)Nc2ccc(F)cc2)c1,test_scaffolds
COC(=O)c1cccc(OCc2cc(=O)n3ccsc3n2)c1,test_scaffolds
Nc1ccc(Cl)cc1C(=O)OCC(=O)NCc1ccco1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cc(F)cc(F)c2)no1,test_scaffolds
O=C(COC(=O)c1cc(F)cc(F)c1)NCc1ccco1,test_scaffolds
c1cc(CCSc2nnc(-c3ccc4c(c3)OCO4)o2)ccn1,test_scaffolds
Cc1ccc(-n2c(SCCC(N)=O)nc3ccccc32)cc1,test_scaffolds
COC(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)c(OC)c1,test_scaffolds
O=C(COC(=O)C1CCCO1)Nc1ccc2c(c1)CCC2,test_scaffolds
CCOc1ccc(-n2c(SCCC(N)=O)nc3ccccc32)cc1,test_scaffolds
COc1ccccc1CC(=O)OC(C)C(=O)NC1CC1,test_scaffolds
CC(Sc1nnnn1-c1ccc(O)cc1)c1ccccc1,test_scaffolds
COc1ccc(F)cc1CSc1nnnn1-c1ccc(O)cc1,test_scaffolds
Cc1ccc(C)c(CSc2nnnn2-c2ccc(O)cc2)c1,test_scaffolds
Cc1ccccc1CSc1nnnn1-c1ccc(O)cc1,test_scaffolds
N#Cc1ccc(CSc2nnnn2-c2ccc(O)cc2)cc1,test_scaffolds
Oc1ccc(-n2nnnc2SCc2ccccc2Cl)cc1,test_scaffolds
O=C1CCCCC1Sc1nnnn1-c1ccc(O)cc1,test_scaffolds
O=C(Cn1cnnn1)OCC(=O)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1nc2cc(NC(=O)COc3ccccc3C)ccc2o1,test_scaffolds
Cc1cccc(OCC(=O)Nc2ccc3oc(C)nc3c2)c1,test_scaffolds
Cc1nc2cc(NC(=O)COc3cccc(F)c3)ccc2o1,test_scaffolds
Cc1nc2cc(NC(=O)COc3ccccc3F)ccc2o1,test_scaffolds
O=C1CCc2cc(-c3csc(NC(=O)c4ccccc4)n3)ccc2N1,test_scaffolds
CCC(NC(=O)Cc1ccc(OC)cc1)c1ccc(OC)cc1,test_scaffolds
CCC(NC(=O)Cc1ccccc1F)c1ccc(OC)cc1,test_scaffolds
Cc1csc(NC(=O)CNC(=O)CC23CC4CC(CC(C4)C2)C3)n1,test_scaffolds
Cc1c(NC(=O)CCc2ccsc2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
NC(=O)CSc1nc(=O)cc(N)n1-c1ccccc1,test_scaffolds
O=C(Oc1ccc(-n2ccnc2)cc1)c1ccncc1,test_scaffolds
Clc1ccc(Cl)c(OCc2nnc(-c3ccco3)o2)c1,test_scaffolds
CC(Sc1nc2ccccc2c(=O)n1C1CC1)C(=O)NC(C)(C)C,test_scaffolds
C=CCNC(=O)C(C)Sc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CCCNC(=O)C(C)Sc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CC1CC(C)CN(C(=O)C(C)Oc2ccc(C#N)cc2)C1,test_scaffolds
Cc1ccc2nc(CSc3ccccn3)cc(=O)n2c1,test_scaffolds
CC1CC(C)CN(C(=O)CSc2ncc(C#N)c(N)n2)C1,test_scaffolds
CC1CCN(C(=O)CSc2ncc(C#N)c(N)n2)CC1,test_scaffolds
O=C(CC1Sc2ccccc2NC1=O)OCC1CC1(Cl)Cl,test_scaffolds
CCC1CCCCN1C(=O)CSc1nc(C)cc(N)n1,test_scaffolds
Cc1cc(N)nc(SCC(=O)N2CCC(C)CC2)n1,test_scaffolds
Cc1cc(N)nc(SCC(=O)N2CCCCC2)n1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)cc(N)n2)c1C,test_scaffolds
Cc1cc(N)nc(SCC(=O)N2CCCCC2C)n1,test_scaffolds
Cc1cc(N)nc(SC(C)C(=O)NCc2ccc3c(c2)OCO3)n1,test_scaffolds
Cc1cc(N)nc(SCC(=O)NC(C)c2ccc3c(c2)OCO3)n1,test_scaffolds
Cc1cc(N)nc(SCC(=O)NCCOc2ccccc2)n1,test_scaffolds
O=S(=O)(Nc1ccc2cn[nH]c2c1)c1cccc(F)c1,test_scaffolds
O=S(=O)(Nc1ccc2cn[nH]c2c1)c1cccc(Cl)c1,test_scaffolds
O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccc(F)c(F)c1F,test_scaffolds
O=S(=O)(Nc1ccc2cn[nH]c2c1)c1ccc(Cl)cc1F,test_scaffolds
COCCn1c(C)cc(C(=O)CSc2ncccc2C#N)c1C,test_scaffolds
Cc1cc(C(=O)CSc2ncccc2C#N)c(C)n1C1CC1,test_scaffolds
CCn1c(C)cc(C(=O)CSc2ncccc2C#N)c1C,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(C)c1,test_scaffolds
COC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1F,test_scaffolds
O=S(=O)(Nc1ccccc1N1CCOCC1)c1cccc(F)c1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)c(C)c1,test_scaffolds
CN(C)C(=O)CCOc1ccc(Cl)c2cccnc12,test_scaffolds
CN(C)C(=O)CCSc1cccc2cccnc12,test_scaffolds
CN(C)C(=O)CCSc1nc2ccccc2o1,test_scaffolds
CN(C)C(=O)CCSc1nnc(-c2cccnc2)o1,test_scaffolds
CN(C)C(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
Cc1cc(C)c(CNC(=O)C2CCCCC2)c(=O)[nH]1,test_scaffolds
COc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cn1,test_scaffolds
CN(C)c1nc(N)nc(CSc2cc(Cl)c(Cl)cn2)n1,test_scaffolds
O=C(Cc1cccc(F)c1)NCc1cccc(Cl)c1,test_scaffolds
COc1cccc(CNC(=O)Cc2ccccc2OC)c1,test_scaffolds
COc1ccccc1CNC(=O)C(C)Sc1nc2ccccc2[nH]1,test_scaffolds
CC(Sc1nc2ccccc2[nH]1)C(=O)NCc1ccc(F)cc1,test_scaffolds
CC(Sc1nc2ccccc2[nH]1)C(=O)NCc1cccs1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2nc3ccccc3[nH]2)no1,test_scaffolds
Cc1nc(CSc2nc(C)c(C)c(C)c2C#N)cs1,test_scaffolds
O=S(=O)(NCc1cccnc1)c1ccc2c(c1)OCCCO2,test_scaffolds
Nc1nc(SCc2nc3ccc(Cl)cc3c(=O)[nH]2)n[nH]1,test_scaffolds
CC(=O)c1ccccc1NC(=O)CCOc1ccc(C)cc1,test_scaffolds
Cc1ccc2[nH]c(SC(C)C(=O)Nc3cc(C)on3)nc2c1,test_scaffolds
CC(Sc1nccn1C)C(=O)N1CC(=O)Nc2ccccc21,test_scaffolds
Cn1ccnc1SCc1nc2ccc(Cl)cc2c(=O)[nH]1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N2CCn3cccc3C2C)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCn3cccc3C2C)c(C)c1,test_scaffolds
CCOC(=O)c1ccc(S(=O)(=O)N2CCn3cccc3C2C)cc1,test_scaffolds
CC1c2cccn2CCN1S(=O)(=O)c1ccccc1,test_scaffolds
Cc1cccc(S(=O)(=O)N2CCn3cccc3C2C)c1,test_scaffolds
CCn1nc(C(=O)Nc2ccc(F)cc2C)c2ccccc2c1=O,test_scaffolds
Cn1nnnc1SCC(=O)N(Cc1ccccc1)C(C)(C)C,test_scaffolds
Cn1c(=O)c2c(ncn2Cc2cc(-c3cccs3)on2)n(C)c1=O,test_scaffolds
COc1ccc(C(=O)COc2cccc3cccnc23)cc1,test_scaffolds
N#CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,test_scaffolds
O=C(CCc1nc(-c2cccs2)no1)NCc1ccc(Cl)cc1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)NCc1ccc(Cl)cc1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(Cl)cc2)c(OC)c1OC,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cc(C)ccc1C,test_scaffolds
CCSc1ccccc1C(=O)Nc1nnc(C)s1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCCC1C(=O)Nc1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)c1ccc(Cl)cc1N1CCCC1=O,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(F)cc1,test_scaffolds
O=C(CCc1nc(-c2cccs2)no1)NCc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
COc1ccc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1,test_scaffolds
CSc1nnc(CCCNC(=O)c2ccccn2)n1C1CCCC1,test_scaffolds
O=C(Nc1cccc(Cl)c1)C1Cc2ccccc2O1,test_scaffolds
O=C1OCCC1Sc1nnc(N2CCCCC2)n1-c1ccccc1,test_scaffolds
Cc1cc(C)cc(-c2nnc(SCc3nc(N)nc(N)n3)o2)c1,test_scaffolds
O=C(COC(=O)c1csc(-c2cccs2)n1)NCc1ccco1,test_scaffolds
CNc1nnc(SCC(=O)N2CCCCCC2)s1,test_scaffolds
Cn1cnnc1SCC(=O)N(Cc1ccccc1)Cc1ccco1,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccc(NC(C)=O)cc2)cc1F,test_scaffolds
Cc1ccccc1CCNC(=O)CSc1nncn1C,test_scaffolds
COc1ccccc1CCNC(=O)CSc1nncn1C,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccc(OC)c(F)c2)cc1F,test_scaffolds
C#CCNC(=O)COC(=O)c1c2c(nc3ccccc13)CCC(C)C2,test_scaffolds
COc1ccc(C)cc1C(=O)OCC(=O)Nc1cc(C)on1,test_scaffolds
C=CCn1c(SCC2CCCO2)nc2sc3c(c2c1=O)CCC3,test_scaffolds
Cc1ccccc1CCNC(=O)Cn1cc(C(F)(F)F)ccc1=O,test_scaffolds
Cc1ccc(CN2C(=O)c3ccccc3NC2c2cccn2C)cc1,test_scaffolds
Cc1ccc(CN2C(=O)c3ccccc3NC2c2csc(C)n2)cc1,test_scaffolds
Cn1cccc1C1Nc2ccccc2C(=O)N1Cc1ccccc1,test_scaffolds
Cc1nc(C2Nc3ccccc3C(=O)N2c2ccccc2)cs1,test_scaffolds
Cc1nc2sccn2c1C(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CSc1ncnc2n[nH]cc12,test_scaffolds
C=CCNc1nnc(SCc2nc(-c3cccs3)no2)s1,test_scaffolds
CC(=O)Nc1ccc(C(=O)OCc2nc(-c3cccs3)no2)cc1,test_scaffolds
COC(=O)c1ccc(OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,test_scaffolds
CC(Sc1nc2ccccc2n1C)C(=O)NCc1ccc(F)cc1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2nc3ccccc3n2C)no1,test_scaffolds
O=C(Cn1ccc2ccccc21)Nc1ccc(F)c(F)c1F,test_scaffolds
O=C(Cn1ccc2ccccc21)Nc1ccc(F)cc1F,test_scaffolds
CNc1nnc(SCC(=O)c2[nH]c(C)c(C(C)=O)c2C)s1,test_scaffolds
CNc1nnc(SCCOc2ccccc2F)s1,test_scaffolds
CNc1nnc(SCCOc2ccccc2)s1,test_scaffolds
CNc1nnc(SCCOc2ccccc2C)s1,test_scaffolds
CNc1nnc(SCc2nc(-c3cccs3)no2)s1,test_scaffolds
CNc1nnc(SC(C)c2nnc(-c3ccc(C)cc3)o2)s1,test_scaffolds
O=C(OCC(=O)N1CCN(c2ccccc2F)CC1)c1ccsc1,test_scaffolds
COc1ccc(NC(=O)Cc2ccc3c(c2)CCC3)cn1,test_scaffolds
O=C(CC1CCCC1)OCCN1C(=O)c2ccccc2S1(=O)=O,test_scaffolds
CC(OC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC1CC1,test_scaffolds
Cc1sc(NC(C)C)nc1-c1ccc(NS(C)(=O)=O)cc1,test_scaffolds
Cc1nc(-c2ccc(NS(C)(=O)=O)cc2)c(C)s1,test_scaffolds
C=CCNc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,test_scaffolds
COCCNc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,test_scaffolds
CC(C)CCNc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,test_scaffolds
CCCCNc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,test_scaffolds
CCCNc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,test_scaffolds
CNc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,test_scaffolds
CNc1nc(-c2ccc(NS(C)(=O)=O)cc2)c(C)s1,test_scaffolds
O=C(CSc1nc2ccccc2c(=O)n1-c1nc[nH]n1)NC1CC1,test_scaffolds
Cn1c(N)c(C(=O)CSc2ncnc3sccc23)c(=O)[nH]c1=O,test_scaffolds
O=C1c2ccccc2NC(c2cccs2)N1CC(F)(F)F,test_scaffolds
O=C1c2ccccc2NC(c2ccsc2)N1CC(F)(F)F,test_scaffolds
Cc1ccc(C2Nc3ccccc3C(=O)N2CC(F)(F)F)s1,test_scaffolds
Cc1ccc(-c2nnc(SCc3nc(N)nc(N)n3)o2)cc1,test_scaffolds
Nc1nc(N)nc(COC(=O)C2(c3ccccc3)CC2)n1,test_scaffolds
CC1Cc2ccccc2N1CC(=O)N1CCc2ccccc21,test_scaffolds
CC(C(=O)N1CC(=O)Nc2ccccc21)N1CCCc2ccccc21,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NC(C)c2cc3ccccc3o2)c1,test_scaffolds
CC(NC(=O)COc1ccccc1C(N)=O)c1cc2ccccc2o1,test_scaffolds
CN(Cc1nc2ccccc2s1)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
CC(NC(=O)Cn1c(C(F)(F)F)nc2ccccc21)c1ccco1,test_scaffolds
Cc1cc(C)c(CNC(=O)COc2ccc3c(c2)CCC3)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2cc(C)n(C(C)C)c2C)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)CCc2cccnc2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)Cn2c(C)cc3ccccc32)c(=O)[nH]1,test_scaffolds
CSc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
CCCCn1c(SCc2cn3cc(Cl)ccc3n2)n[nH]c1=O,test_scaffolds
COc1cc(OC)c(OC)cc1CNc1ncccn1,test_scaffolds
N#Cc1ccc(C(=O)OCc2nc(-c3cccs3)no2)cc1,test_scaffolds
O=C(Nc1ccccc1Cl)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
CC(NC(=O)C1CCN(C(=O)c2cccs2)CC1)c1ccccc1,test_scaffolds
O=C(OCc1nc(-c2cccs2)no1)c1c(F)cccc1F,test_scaffolds
O=C(NCc1ccco1)C1CCN(C(=O)c2cccs2)CC1,test_scaffolds
COc1cccc(OC)c1C(=O)OCc1nc(-c2cccs2)no1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2ncnc3sc(C)c(C)c23)no1,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)NCCc1cccc(F)c1,test_scaffolds
O=C(CCN1C(=O)COc2ccccc21)NCCc1cccc(F)c1,test_scaffolds
Cc1cccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1,test_scaffolds
O=C(Nc1cccc(F)c1)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
CSc1cccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1,test_scaffolds
c1ccc(-n2nnnc2NCCc2nc3ccccc3[nH]2)cc1,test_scaffolds
O=C(Nc1ccccc1F)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
O=C(NCc1ccccn1)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
Cc1cccc2nc(COC(=O)Cc3ccsc3)cc(=O)n12,test_scaffolds
Cc1nc2scc(C)n2c1C=Cc1nc2ccccc2[nH]c1=O,test_scaffolds
Cc1sc2nc(CSc3nc4ccccc4[nH]3)[nH]c(=O)c2c1C,test_scaffolds
CCc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NC2CCCC2)cc1,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1F,test_scaffolds
COc1ccc(NC(=O)C(NC(=O)c2cccs2)C(C)C)cn1,test_scaffolds
Cc1ccc(OCC(O)CSc2nnnn2-c2ccccc2)cc1,test_scaffolds
Cc1cccc(OCC(O)CSc2nnnn2-c2ccccc2)c1,test_scaffolds
O=C(CCn1[nH]c(=O)c2ccccc2c1=O)NC1CCCCCC1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(NC(C)=O)cc2)cc1OC,test_scaffolds
N#CCCC(C#N)CSc1nc2ccccc2o1,test_scaffolds
O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCCc1ccco1,test_scaffolds
NC(=O)CCSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
Nn1c(CCC2CCCCC2)nnc1SCC(=O)NC1CC1,test_scaffolds
O=C(Nc1ccc(N2CCCC2=O)cc1)c1n[nH]c2ccccc12,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1ccc2c(c1)CCC2,test_scaffolds
O=C(OC(C(=O)NC1CC1)c1ccccc1)C1CCCO1,test_scaffolds
O=C(COC(=O)c1ccc2c(c1)CCCC2)NC1CC1,test_scaffolds
COc1cc(C(=O)OCC(=O)NCc2ccco2)ccc1C,test_scaffolds
COc1cc(C(=O)OCC(=O)Nc2cc(C)on2)ccc1C,test_scaffolds
N#Cc1c(F)cccc1N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1cccc(-c2nnc(COC(=O)COc3ccccc3C#N)o2)c1,test_scaffolds
CCn1c(SCC(=O)NCc2ccccc2F)nc2ccccc21,test_scaffolds
CCCn1nnnc1CSc1nc2ccccc2n1C,test_scaffolds
CN(Cc1ccccc1F)C(=O)CSc1nc2ccccc2n1C,test_scaffolds
Cn1c(SCC(=O)NCc2ccccc2F)nc2ccccc21,test_scaffolds
c1coc(-c2nnc(SCc3nc(-c4cccs4)no3)o2)c1,test_scaffolds
CCOCC(=O)OCC(=O)N1c2ccccc2NC(=O)CC1C,test_scaffolds
CC(C)=CC(=O)OCc1cc(=O)n2c(C)cccc2n1,test_scaffolds
O=C(c1cnn(C(=O)c2ccccc2)c1)c1ccccc1O,test_scaffolds
CC(=O)Nc1cccc(C(=O)OCc2nc(-c3cccs3)no2)c1,test_scaffolds
CCCCNC(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
CC(=O)Nc1ccc(C(=O)COC(=O)c2cc(C)oc2C)c(F)c1,test_scaffolds
Cc1cc(C)cc(-c2nnc(SCc3nnc(C)o3)o2)c1,test_scaffolds
Cc1cc(C)cc(OCCSc2nnc(C3CC3)n2N)c1,test_scaffolds
NC(=O)CSc1nnc(NCc2ccco2)s1,test_scaffolds
CC(C)(C)C(=O)CSc1nnc(NCc2ccco2)s1,test_scaffolds
O=C(CSc1nnc(NCc2ccco2)s1)N1CCCCC1,test_scaffolds
CC(C)NC(=O)CSc1nnc(NCc2ccco2)s1,test_scaffolds
CC(Sc1nnc(NCc2ccco2)s1)C(N)=O,test_scaffolds
CC(Sc1nnc(NCc2ccco2)s1)C(=O)N(C)C,test_scaffolds
Cc1nnc(CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)o1,test_scaffolds
CC(=O)c1ccc(OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,test_scaffolds
O=C(OCc1nc(-c2cccs2)no1)c1ccccn1,test_scaffolds
O=C(OCc1nc(-c2cccs2)no1)c1ccc(O)cc1,test_scaffolds
COc1ccccc1-c1noc(COC(=O)c2cccc(O)c2)n1,test_scaffolds
O=C(OCc1nc(-c2cccs2)no1)c1cccc(O)c1,test_scaffolds
O=C(OCc1cc(=O)n2c3c(sc2n1)CCCC3)c1ccco1,test_scaffolds
COc1cc(C(=O)OC(C)C(=O)Nc2cc(C)on2)ccc1C,test_scaffolds
O=C(COc1ccccc1F)Nc1ccnn1C1CCCC1,test_scaffolds
Clc1ccc(C2CC(c3cccnc3)=Nc3nnnn32)cc1,test_scaffolds
Cc1occc1-c1nnc(SC(C)C(=O)NCc2cccs2)o1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(Cl)cc2)c1C,test_scaffolds
CN1C(=O)Cc2cc(C(=O)CSc3nnc(C4CC4)n3C)ccc21,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2ccc(OC(C)C)cc2)no1,test_scaffolds
Cc1cccc2nc(C(=O)OCc3nc(-c4ccsc4)no3)cn12,test_scaffolds
COCCNC(=O)C(C)Sc1nc(-c2ccccc2)cs1,test_scaffolds
CC(Sc1nc(-c2ccccc2)cs1)C(=O)N(C)CCC#N,test_scaffolds
Cc1ccccc1-c1nnc(SCc2nc(N)nc(N)n2)o1,test_scaffolds
Cc1nnc(SCc2cc(Cl)c3c(c2)OCCCO3)s1,test_scaffolds
Cc1ccc(-c2nnc(C(C)Sc3nnc(C)s3)o2)cc1,test_scaffolds
Clc1cc(CSc2nncs2)cc2c1OCCCO2,test_scaffolds
Cc1ccc(-c2nnc(C(C)Sc3nncs3)o2)cc1,test_scaffolds
O=C(COC(=O)c1c(F)cccc1F)NCc1ccco1,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3ccccc3C#N)nn12,test_scaffolds
O=C(Cc1ccc2c(c1)CCC2)Nc1nc(-c2ccccn2)cs1,test_scaffolds
CCOc1ccccc1C(=O)NCC(=O)NC(C)c1ccncc1,test_scaffolds
Cc1ccc(C(=O)NCC(=O)NC(C)c2ccncc2)cc1C,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2ccc3ccccc3n2)CC1,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1,test_scaffolds
Cc1cc(C)n2c(SCc3cc(-c4ccco4)on3)nnc2n1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2nncn2-c2ccccc2F)no1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cccc(C(F)(F)F)c2)s1,test_scaffolds
Fc1ccccc1-c1nnc(SCc2nnc(-c3ccco3)o2)o1,test_scaffolds
Cc1nnc(SC(C)C(=O)Nc2ccnn2C(C)C)s1,test_scaffolds
Cc1nnc(SC(C)C(=O)NCC2CCCCC2)s1,test_scaffolds
Cc1nnc(SCC(=O)NCC2CCCCC2)s1,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccnn2C(C)C)s1,test_scaffolds
CCC(C)n1nccc1NC(=O)C(C)Sc1nncs1,test_scaffolds
Cc1occc1-c1nnc(SCc2nnc(-c3ccccc3)o2)o1,test_scaffolds
Cc1occc1-c1nnc(SCc2cc(=O)n3ccsc3n2)o1,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)NC(C)c2cccs2)o1,test_scaffolds
Brc1cc2c(cc1CSc1nncs1)OCCO2,test_scaffolds
O=C(CSc1nncs1)NCC12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)NCc2cccs2)o1,test_scaffolds
CC(Sc1nncs1)C(=O)NCC1CCCCC1,test_scaffolds
CCCn1c(N)c(C(=O)CSc2nncs2)c(=O)n(C)c1=O,test_scaffolds
CCCn1c(N)c(C(=O)CSc2nncs2)c(=O)[nH]c1=O,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nncs2)c1C,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)NC(C)(C#N)C2CC2)o1,test_scaffolds
Cc1csc(SCc2nnc(-c3ccco3)o2)n1,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)NCc2ccco2)o1,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)N(C)Cc2cccs2)o1,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)N(C)Cc2ccco2)o1,test_scaffolds
Cc1csc(SC(C)C(=O)NCCc2ccc(F)cc2)n1,test_scaffolds
CC(=O)C(Cc1ccccc1)NC(=O)CSc1nc(C)cs1,test_scaffolds
Cc1csc(SCC(=O)N2CCC(C(N)=O)CC2)n1,test_scaffolds
O=C(OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccco1,test_scaffolds
CCNC(=O)CNC(=O)CSc1ccc2ccccc2n1,test_scaffolds
Cc1nc2ccccc2n1CC(=O)N1CC=C(c2ccccc2)CC1,test_scaffolds
COc1cc(C(C)=O)ccc1OCc1cc(=O)n2ccsc2n1,test_scaffolds
Cc1cc(SCCC(N)=O)nc2c(C)cccc12,test_scaffolds
Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2F)cc1,test_scaffolds
Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)cc1,test_scaffolds
COc1ccc(OC)c(COC(=O)c2cc3ccccc3c(=O)[nH]2)c1,test_scaffolds
CN(CC(=O)N1CCCC(C(N)=O)C1)c1ccc2ccccc2c1,test_scaffolds
CCSc1nnc(NC(=O)c2ccccc2SCC)s1,test_scaffolds
O=S(=O)(NCc1cccs1)c1ccc2c(c1)CCCC2,test_scaffolds
COc1ccccc1-c1noc(CSc2nnc3ccccn23)n1,test_scaffolds
O=C(NC1CCOc2ccccc21)c1cc(F)c(F)c(F)c1F,test_scaffolds
O=C(NC1CCOc2ccccc21)c1ccccc1Br,test_scaffolds
O=C(NC1CCOc2ccccc21)c1ccccc1Cl,test_scaffolds
CC1c2cccn2CCN1S(=O)(=O)c1ccc(Cl)cc1F,test_scaffolds
O=C(NC1CCOc2ccccc21)c1ccc(F)cc1,test_scaffolds
O=C(NC1CCOc2ccccc21)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(CCc1ccccc1)NC1CCOc2ccccc21,test_scaffolds
O=C(NC1CCOc2ccccc21)c1ccccc1,test_scaffolds
O=C(CCC1CCCC1)NC1CCOc2ccccc21,test_scaffolds
CCOc1ccccc1C(=O)NC1CCOc2ccccc21,test_scaffolds
O=C(NC1CCOc2ccccc21)c1ccc(F)cc1F,test_scaffolds
N#Cc1ccc(C(=O)NC2CCOc3ccccc32)cc1,test_scaffolds
O=C(NC1CCOc2ccccc21)c1cccc(Cl)c1Cl,test_scaffolds
O=C(NC1CCOc2ccccc21)c1cc(Cl)ccc1Cl,test_scaffolds
O=C(NC1CCOc2ccccc21)c1c(F)cccc1F,test_scaffolds
N#Cc1cccc(C(=O)NC2CCOc3ccccc32)c1,test_scaffolds
O=C(NC1CCOc2ccccc21)C1(c2ccccc2)CC1,test_scaffolds
O=C(NC1CCOc2ccccc21)C1(c2ccc(Cl)cc2)CC1,test_scaffolds
O=C(CSc1ccc(F)cc1)NC1CCOc2ccccc21,test_scaffolds
COc1ccc(CCC(=O)NC2CCOc3ccccc32)cc1OC,test_scaffolds
O=C(CC1OC(=O)c2ccccc21)NC1CCOc2ccccc21,test_scaffolds
Cc1nnc(SCC(=O)N2c3ccccc3NC(=O)CC2C)n1C,test_scaffolds
Cn1c(SCc2nc(-c3cccs3)no2)nnc1C1CC1,test_scaffolds
Cc1ccc2n1CCN(S(=O)(=O)c1ccc(F)cc1)C2C,test_scaffolds
Cc1ccc2n1CCN(S(=O)(=O)c1ccccc1F)C2C,test_scaffolds
Cc1ccc(SCC(=O)NC2CCOc3ccccc32)cc1,test_scaffolds
Cc1ccc(SCC(=O)NC2CCOc3ccccc32)c(C)c1,test_scaffolds
COc1ccc(OC)c(C(=O)NC2CCOc3ccccc32)c1,test_scaffolds
O=C(NC1CCOc2ccccc21)c1ccc(Cl)cc1Cl,test_scaffolds
O=C(NC1CCOc2ccccc21)c1ccccc1F,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)NC1CCOc2ccccc21,test_scaffolds
Nc1nc(N)nc(CSc2nnc(-c3cccc(Cl)c3)o2)n1,test_scaffolds
CCCn1nnnc1CSc1nc2ccccc2[nH]1,test_scaffolds
Cc1ccccc1CNC(=O)CSc1nc2ccccc2[nH]1,test_scaffolds
O=C(CCn1ccc2ccccc21)OCC(=O)N1CCc2ccccc21,test_scaffolds
CC(OC(=O)c1ccc(-n2cnc3ccccc32)cc1)C(N)=O,test_scaffolds
Cc1cc(C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)on1,test_scaffolds
Cc1cc(C(=O)OCc2nc(-c3ccccc3)no2)on1,test_scaffolds
Cc1cc(C(=O)OCc2nc(-c3cccc(Cl)c3)no2)on1,test_scaffolds
O=C(COC(=O)c1cc(C2CC2)nn1-c1ccccc1)NC1CC1,test_scaffolds
Cn1c(SCc2nnc(-c3ccco3)o2)nnc1C1CC1,test_scaffolds
Cn1c(SCC(=O)c2ccc3c(c2)CCC3)nnc1C1CC1,test_scaffolds
CC(Sc1nnc(C2CC2)n1C)C(=O)c1ccc2c(c1)CCC2,test_scaffolds
Cn1c(SCC(=O)c2ccc3c(c2)CCCC3)nnc1C1CC1,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)N(C)c2ccccc2)n1C,test_scaffolds
Cc1ccccc1C(=O)NCCC(=O)NC(C)c1ccco1,test_scaffolds
C#CCNC(=O)CSc1nc2ccccc2c2nc3ccccc3n12,test_scaffolds
O=C(Cn1ncc(=O)c2ccccc21)N1CCCC2CCCCC21,test_scaffolds
CCNc1nnc(SCC(=O)N2CCCCCC2)s1,test_scaffolds
CCNc1nnc(SCc2nc(-c3cccs3)no2)s1,test_scaffolds
CCNc1nnc(SC(C)c2nnc(-c3ccc(C)cc3)o2)s1,test_scaffolds
CN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1cccc(C#N)c1,test_scaffolds
CN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc(C#N)cc1,test_scaffolds
CC(OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)NCc1ccco1,test_scaffolds
CNC(=O)C1CN(Cc2ccccc2F)c2ccccc2O1,test_scaffolds
CNC(=O)C1CN(Cc2ccc(C#N)cc2)c2ccccc2O1,test_scaffolds
CNC(=O)C1CN(Cc2ccc(C(=O)OC)cc2)c2ccccc2O1,test_scaffolds
CNC(=O)C1CN(Cc2cccc(Cl)c2)c2ccccc2O1,test_scaffolds
CNC(=O)C1CN(Cc2ccc(C)cc2)c2ccccc2O1,test_scaffolds
CNC(=O)C1CN(Cc2ccccc2C)c2ccccc2O1,test_scaffolds
CN(C)S(=O)(=O)c1ccc2oc(SCCCC#N)nc2c1,test_scaffolds
C=C(C)CSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1,test_scaffolds
CCOCCSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1,test_scaffolds
CSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1,test_scaffolds
CCSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1,test_scaffolds
COC(=O)CSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1,test_scaffolds
C=CCSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1,test_scaffolds
CC(C)CSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1,test_scaffolds
O=C(OCc1ccc(-n2cccn2)cc1)c1ccc2ccccc2n1,test_scaffolds
CNC(=O)C1CN(Cc2cccc(C#N)c2)c2ccccc2O1,test_scaffolds
COC(=O)C(C)Sc1nc2cc(S(=O)(=O)N(C)C)ccc2o1,test_scaffolds
COc1cccc(-c2noc(COC(=O)c3ccc(O)cc3O)n2)c1,test_scaffolds
CNC(=O)C1CN(Cc2ccccc2C#N)c2ccccc2O1,test_scaffolds
CNC(=O)C1CN(Cc2cc(Cl)ccc2OC)c2ccccc2O1,test_scaffolds
Cc1ccc(C(=O)NCCn2c(C)nc3ccccc32)cc1F,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2cc3c(s2)CCCC3)no1,test_scaffolds
CCCCNC(=O)c1cc(C)nc2ccc(F)cc12,test_scaffolds
CCCCNC(=O)c1cc2cc(F)ccc2nc1C,test_scaffolds
CCCN(CCC)C(=O)c1cc(C)nc2ccc(F)cc12,test_scaffolds
CCCN(CCC)C(=O)c1cc2cc(F)ccc2nc1C,test_scaffolds
CCCOc1ccc(OCC(=O)N2CCCCC2)cc1,test_scaffolds
CCCOc1cccc(OCC(=O)N2CCCCC2)c1,test_scaffolds
CCN(CC)C(=O)c1cc(C)nc2ccc(F)cc12,test_scaffolds
CCN(CC)C(=O)c1ccc(-c2cccs2)cc1,test_scaffolds
CCSc1nnc(NC(=O)COc2ccc(C)cc2)s1,test_scaffolds
CCSc1nnc(NC(=O)COc2cccc(Cl)c2)s1,test_scaffolds
CCSc1nnc(NC(=O)C(C)Oc2ccc(F)cc2)s1,test_scaffolds
CCSc1nnc(NC(=O)c2cc(=O)c3ccccc3o2)s1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(C)cc2C)s1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1,test_scaffolds
CCSc1nnc(NC(=O)COc2cc(C)cc(C)c2)s1,test_scaffolds
Cc1ccnc2nc(C(=O)Oc3cccc(Cl)c3Cl)nn12,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(Cl)cc2)cc1OC,test_scaffolds
Cc1cnc(C(=O)N2CCN(c3ncccn3)CC2)cn1,test_scaffolds
O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1ccncc1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2cccc(C#N)c2)CC1=O,test_scaffolds
N#Cc1cccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1,test_scaffolds
N#CC1(NC(=O)Cn2cnc3ccccc3c2=O)CCCC1,test_scaffolds
CCc1ccc(C(=O)Cn2cnc3ccccc3c2=O)s1,test_scaffolds
Cc1ccc(C(=O)Cn2cnc3ccccc3c2=O)s1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Cn2cnc3ccccc3c2=O)s1,test_scaffolds
COc1cccc(CCC(=O)NC2CCOc3ccccc32)c1OC,test_scaffolds
O=C(CCc1ccccc1F)NC1CCOc2ccccc21,test_scaffolds
CCOc1ccccc1OCC(=O)NC1CCSc2ccccc21,test_scaffolds
O=C(NC1CCSc2ccccc21)C1COc2ccccc2O1,test_scaffolds
Cc1cccc(OC(C)C(=O)NC2CCSc3ccccc32)c1,test_scaffolds
COc1ccccc1CC(=O)NC1CCSc2ccccc21,test_scaffolds
CCN(Cc1cccs1)C(=O)COc1ccccc1C#N,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
Cn1nc(CC(=O)NCc2nnc3ccccn23)c2ccccc2c1=O,test_scaffolds
COCCNc1nc(-c2ccc(OC)c(F)c2)cs1,test_scaffolds
Cc1cc(-c2csc(NC3CC3)n2)c(C)n1-c1nccs1,test_scaffolds
COc1cc(OC)c(OC)cc1CNC(=O)Cc1ccccc1Cl,test_scaffolds
COc1cc(OC)c(OC)cc1CNC(=O)Cc1cccc(F)c1,test_scaffolds
CNC(=O)c1sc(Cc2nc3ccccc3s2)nc1C,test_scaffolds
CC(=O)c1sc(Cc2nc3ccccc3s2)nc1C,test_scaffolds
CCOC(=O)c1sc(Cc2nc3ccccc3s2)nc1C,test_scaffolds
COc1cc(OC)c(OC)cc1CNC(=O)Cc1ccccc1C,test_scaffolds
COc1cc(OC)c(OC)cc1CNC(=O)C1CC1,test_scaffolds
COc1ccc(-c2ccc3c(N)c(C(N)=O)sc3n2)cc1,test_scaffolds
O=C(Cc1ccc(O)cc1)N1CCN(c2ccccc2)CC1,test_scaffolds
Cc1ccccc1NC(=O)c1c(C)noc1C(C)C,test_scaffolds
CC(=O)c1ccc(OC(=O)CCn2c(=O)oc3ccccc32)cc1,test_scaffolds
Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)Nc1nccs1,test_scaffolds
O=C(CCn1c(=O)oc2ccccc21)Oc1ccccc1,test_scaffolds
Cc1cccc(C)c1OC(=O)CCn1c(=O)oc2ccccc21,test_scaffolds
Cc1nc2ccc(F)cc2cc1C(=O)Nc1ccccn1,test_scaffolds
Cc1nc2ccc(F)cc2cc1C(=O)Nc1ccncc1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(O)cc2)cc1,test_scaffolds
Cc1ccc(F)cc1NC(=O)c1c(C)noc1C(C)C,test_scaffolds
COc1ccc(C)cc1NC(=O)c1c(C)noc1C(C)C,test_scaffolds
O=C(Cc1ccc(O)cc1)NCc1ccc(Cl)cc1Cl,test_scaffolds
COc1ccccc1CNC(=O)Cc1ccc(O)cc1,test_scaffolds
O=C(Cc1ccc(O)cc1)NCc1ccc(F)cc1,test_scaffolds
Cc1cc(OCC(=O)Nc2nc3ccc(Cl)cc3s2)no1,test_scaffolds
Cc1ccc(CNC(=O)Cc2ccc(O)cc2)cc1,test_scaffolds
O=C(Cc1ccc(O)cc1)NCc1ccccc1F,test_scaffolds
Cc1cc(F)ccc1NC(=O)c1c(C)noc1C(C)C,test_scaffolds
O=C(OCc1nc2ccccc2s1)c1ccc(-n2cncn2)cc1,test_scaffolds
COc1ccc(C(=O)NC2CCOc3ccccc32)c(F)c1,test_scaffolds
CN(Cc1ccsc1)C(=O)CSc1nnc2n1CCCCC2,test_scaffolds
Cc1sc(NC(=O)C2CC2)c(C(=O)OC2CCOC2=O)c1C,test_scaffolds
N#Cc1ccc(COC(=O)c2cccnc2SC(F)F)cc1,test_scaffolds
CC(C)C(NC(=O)c1cccs1)C(=O)Nc1ccc2c(c1)CCC2,test_scaffolds
Cc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c(O)c1,test_scaffolds
O=C(NCc1ccccc1F)C1CCN(C(=O)c2cccs2)CC1,test_scaffolds
COc1cccc(CNC(=O)Cc2ccc(NC(C)=O)cc2)c1,test_scaffolds
Cn1ccnc1SCC(=O)NCCSc1ccc(Cl)cc1,test_scaffolds
COc1ccccc1C(=O)COC(=O)c1cc(C)n(C(C)C)c1C,test_scaffolds
COc1ccc(C(=O)C(C)OC(=O)c2cc(C)n(C(C)C)c2C)cc1,test_scaffolds
COc1ccc(C(=O)COC(=O)c2cc(C)n(C(C)C)c2C)cc1,test_scaffolds
Cc1csc(C(C#N)C(=O)CSc2nnc(C3CC3)o2)n1,test_scaffolds
C#CCNC(=O)CSc1nc(-c2ccccc2)cs1,test_scaffolds
N#Cc1c(NC(=O)CSc2nnc(C3CC3)o2)sc2c1CCC2,test_scaffolds
CC(C)n1cnnc1SCC(=O)NCCc1cccc(Cl)c1,test_scaffolds
CC(C)n1cnnc1SCC(=O)NCCc1ccccc1F,test_scaffolds
Cc1cccc(-c2nnc(COC(=O)COc3ccc(F)cc3)o2)c1,test_scaffolds
Nc1nc(CSc2nnc(C3CC3)o2)nc(Nc2ccccc2)n1,test_scaffolds
CCCn1nnnc1COC(=O)c1ccc2c(c1)nnn2CC,test_scaffolds
c1ccc(Cc2nnc(SCc3cc(-c4ccco4)on3)o2)cc1,test_scaffolds
CCCn1nnnc1Cn1nnc(-c2cccs2)n1,test_scaffolds
Cc1nn(-c2ccccc2)nc1C(=O)OCC(=O)NC1CC1,test_scaffolds
Cc1nnc(SCc2nc(-c3cccs3)no2)s1,test_scaffolds
c1csc(-c2noc(CSc3nncs3)n2)c1,test_scaffolds
COc1ccccc1-c1noc(COC(=O)c2ccc(O)cc2O)n1,test_scaffolds
Cc1noc(C)c1C(=O)OCc1ncc(-c2ccc(Cl)cc2)o1,test_scaffolds
c1ccn2c(SCc3nc(-c4ccsc4)no3)nnc2c1,test_scaffolds
O=C(CSc1nnc(C2CC2)o1)c1cccc(N2CCCC2=O)c1,test_scaffolds
CC(Sc1nnc(C2CC2)o1)C(=O)NC1CCCCCC1,test_scaffolds
CC(OC(=O)C1CC1)C(=O)Nc1ccccc1C(F)(F)F,test_scaffolds
CC(OC(=O)C1CC1)C(=O)NCc1ccccc1Cl,test_scaffolds
COc1ccccc1CNC(=O)C(C)OC(=O)C1CC1,test_scaffolds
CC(OC(=O)C1CC1)C(=O)Nc1ccccc1OC(F)F,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2ccccc2F)no1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)C(C)OC(=O)C1CCC(=O)N1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)Nc2c(C)cccc2C)cc1C,test_scaffolds
Cc1cccc(C)c1NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1,test_scaffolds
Cc1cc(Br)ccc1NC(=O)c1c(C)noc1C,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCCC(C(N)=O)C1,test_scaffolds
Cc1cccc(C(=O)OCC(=O)NCc2ccco2)c1N,test_scaffolds
CCCC(C)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COc1ccccc1CNC(=O)c1cc2c(s1)CCC2,test_scaffolds
COc1ccccc1CNC(=O)Cc1cccc(F)c1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N2c3ccccc3CC2C)cc1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1,test_scaffolds
CC1Cc2ccccc2N1S(=O)(=O)c1ccc(C#N)cc1,test_scaffolds
CC1Cc2ccccc2N1S(=O)(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
CCC(C)NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COc1cc(S(=O)(=O)N2CCCC2)ccc1NC(C)=O,test_scaffolds
O=S(=O)(NCCc1ccccc1)c1ccc2c(c1)OCCCO2,test_scaffolds
O=S(=O)(c1ccc2c(c1)CCCC2)N1CCOCC1,test_scaffolds
O=S(=O)(NCCc1cccs1)c1cccs1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCCc1cccs1,test_scaffolds
CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1cc(F)ccc1NC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
CCC(NC(=O)Cc1ccc(NC(C)=O)cc1)c1ccc(C)cc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)N(C)Cc2ccccc2F)cc1,test_scaffolds
COc1ccc(SCC(=O)NC2CCOc3ccccc32)cc1,test_scaffolds
O=C(CCc1ccc(F)cc1)NC1CCOc2ccccc21,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NC(C)c2cccc(Cl)c2)cc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NCc2ccccc2C)cc1,test_scaffolds
Cc1ccccc1CNC(=O)C1CCN(C(=O)c2cccs2)CC1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NC(C)c2ccc(Cl)cc2)cc1,test_scaffolds
Cc1ccc(C(=O)COC(=O)CNC(=O)C2CCCCC2)s1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)Nc1ccc2c(c1)NC(=O)C(C)O2,test_scaffolds
Cc1ccccc1CCNC(=O)CSc1nnc(C)n1N,test_scaffolds
Cc1nnc(SCC(=O)NCCc2ccc(C(C)C)cc2)n1N,test_scaffolds
COc1ccccc1CCNC(=O)CSc1nnc(C)n1N,test_scaffolds
Cc1nc(CSc2nncn2-c2cccc(Cl)c2)cs1,test_scaffolds
CC(C)c1nnc(NC(=O)c2cccc(C(F)(F)F)c2)s1,test_scaffolds
CSc1nnc(NC(=O)c2c(F)cccc2Cl)s1,test_scaffolds
Cc1cc(C)n2nc(SCC(=O)NC(C)c3ccco3)nc2n1,test_scaffolds
CCCSc1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
CSc1nnc(NC(=O)COc2ccc(Cl)cc2)s1,test_scaffolds
CCCSc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
CC(C)Sc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
CC(C)Sc1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
CSc1nnc(NC(=O)c2cccc(Br)c2)s1,test_scaffolds
CCCSc1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(SC)s2)cc1,test_scaffolds
CCCSc1nnc(NC(=O)c2ccc(OC)cc2)s1,test_scaffolds
O=C(CNC(=O)c1cccs1)OCc1cc(-c2ccco2)on1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,test_scaffolds
C#CCNC(=O)CSc1nnc(-c2cccnc2)o1,test_scaffolds
CCOc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1OC,test_scaffolds
O=C(OCc1nnc(-c2ccco2)o1)C1CC(=O)N(C2CCCC2)C1,test_scaffolds
Cc1ccccc1CNC(=O)COC(=O)c1cc2ccccc2[nH]1,test_scaffolds
Cc1ccc2nc(COC(=O)C(C)C)cc(=O)n2c1,test_scaffolds
COC(=O)c1cccc(CSc2nnnn2-c2ccccc2)c1,test_scaffolds
COc1ccc(OC)c(CSc2nnnn2-c2ccccc2)c1,test_scaffolds
O=C(Nc1ccc[nH]c1=O)c1cc2ccccc2o1,test_scaffolds
Cc1nc2ccccc2n1CC(=O)c1ccc(Cl)cc1,test_scaffolds
O=C(CSc1ncnc2nc[nH]c12)NC1CCCCC1,test_scaffolds
O=C(CSc1ncnc2[nH]cnc12)Nc1nc2ccccc2s1,test_scaffolds
O=C(CSc1ncnc2[nH]cnc12)NCc1ccccc1,test_scaffolds
Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21,test_scaffolds
CCc1cccc(NC(=O)C2CC(=O)N(c3ccccc3OC)C2)c1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(OC(C)C)cc2)s1,test_scaffolds
CC(C)Oc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
O=C(Cc1cccs1)Nc1nnc(-c2ccccc2)s1,test_scaffolds
Cc1ccc(C)c(OC(=O)c2nc3nccc(C)n3n2)c1C,test_scaffolds
CCOc1ccccc1C(=O)Nc1nnc(SC)s1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1cc2c(s1)CCC2,test_scaffolds
O=C(NCc1ccc(F)cc1)C1CC1(Cl)Cl,test_scaffolds
CCc1nnc(NC(=O)c2cc3c(s2)-c2ccccc2OC3)s1,test_scaffolds
O=C1OCCC1Sc1n[nH]c(=O)n1CCc1ccccc1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2S(C)(=O)=O)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OC(F)F)c(OC)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OC(F)F)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)COc2cc(C)ccc2Cl)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(C(=O)OC)cc2)s1,test_scaffolds
CCOc1ccc(OCC(=O)Nc2nnc(CC)s2)cc1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OCC3CCCO3)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(C(C)=O)cc2)s1,test_scaffolds
O=C(CSc1n[nH]c(=O)n1CCc1ccccc1)NC1CC1,test_scaffolds
CCc1nnc(NC(=O)c2cc(F)cc(F)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)s1,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(C(C)=O)cc2OC)s1,test_scaffolds
CCc1nnc(NC(=O)COc2ccccc2C(C)C)s1,test_scaffolds
CC=Cc1ccc(OCC(=O)Nc2nnc(CC)s2)c(OC)c1,test_scaffolds
CCc1nnc(NC(=O)CCCc2cccs2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(C)c(CC)s2)s1,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(CC)s2)cc1OC,test_scaffolds
CCCc1cc(C(=O)Nc2nnc(CC)s2)sc1C,test_scaffolds
CCc1nnc(NC(=O)c2cc(S(C)(=O)=O)ccc2Cl)s1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(S(C)(=O)=O)c2)s1,test_scaffolds
CCc1nnc(NC(=O)C(C)Oc2ccc(F)cc2)s1,test_scaffolds
COCCCn1c(SCc2cccc3ccccc23)n[nH]c1=O,test_scaffolds
CCc1nnc(NC(=O)c2cc(Br)ccc2F)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(-c3ccc(C(C)=O)cc3)o2)s1,test_scaffolds
CCc1nnc(NC(=O)c2sccc2C)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(C#N)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(C)ccc2C)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(F)cc2F)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(=O)c3ccccc3o2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(SC)ccc2Cl)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(C)cc2C)s1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(NC(C)=O)c2)s1,test_scaffolds
CCc1nnc(NC(=O)C(C)Oc2ccc(Cl)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)COc2cccc(C(F)(F)F)c2)s1,test_scaffolds
CCc1nnc(NC(=O)COc2cccc(F)c2)s1,test_scaffolds
CCc1nnc(NC(=O)COc2cc(C)ccc2C(C)C)s1,test_scaffolds
CCc1nnc(NC(=O)COc2ccccc2F)s1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)Nc2nnc(CC)s2)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)CSc2n[nH]c(=O)n2CC2CCCO2)c1,test_scaffolds
Cc1ccc(C(=O)CSc2n[nH]c(=O)n2CC2CCCO2)c(C)c1,test_scaffolds
CSc1ccccc1NC(=O)CN(C)C(=O)COc1ccccc1,test_scaffolds
O=C(CSc1n[nH]c(=O)n1CC1CCCO1)c1ccc(F)cc1,test_scaffolds
O=C(CSc1n[nH]c(=O)n1CC1CCCO1)c1ccccc1,test_scaffolds
CCOC(=O)C1=C(CN2CCCc3ccccc32)NC(=O)NC1,test_scaffolds
CCOC(=O)C1=C(CN2c3ccccc3CCC2C)NC(=O)NC1,test_scaffolds
O=C1c2ccccc2NC(c2cnc3ccccc3n2)N1C1CC1,test_scaffolds
N#Cc1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cn2)cc1,test_scaffolds
N#Cc1ccccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cn1,test_scaffolds
COC(=O)c1cc(COC(=O)c2ccc(-n3cccc3)cc2)oc1C,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,test_scaffolds
COc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1NC(C)=O,test_scaffolds
O=S(=O)(c1ccc(F)c(F)c1F)N1CCc2ccccc21,test_scaffolds
N#Cc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,test_scaffolds
O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCc2ccccc21,test_scaffolds
O=S(=O)(c1ccc2c(c1)CCC2)N1CCc2ccccc21,test_scaffolds
O=S(=O)(NC1CC1)c1ccc2c(c1)CCCC2,test_scaffolds
CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
O=S(=O)(NC1CCCC1)c1ccc2c(c1)OCCCO2,test_scaffolds
CC(C)N(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCCCC1C,test_scaffolds
N#Cc1ccccc1S(=O)(=O)N1CC(=O)Nc2ccccc21,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CC(=O)Nc2ccccc21,test_scaffolds
N#Cc1cc(N)c(-n2nnc3ccccc32)cc1C#N,test_scaffolds
COc1ccc(CNC(=O)c2ccc(N3CCCC3)cc2)cc1,test_scaffolds
Cc1nn(CC(=O)c2ccc3c(c2)CCC3)c(=O)c(C#N)c1C,test_scaffolds
Cc1nn(CC(=O)N2CCCC3CCCCC32)c(=O)c(C#N)c1C,test_scaffolds
Cc1nn(CC(=O)NCCc2c[nH]c3ccccc23)c(=O)c(C#N)c1C,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(SCC(N)=O)s2)cc1,test_scaffolds
NC(=O)CSc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
Cc1nc2ccccc2c(=O)n1CC(=O)N(C)Cc1ccccc1,test_scaffolds
Cc1nc2ccccc2c(=O)n1CC(=O)NC1CCCC1,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cn1c(C)nc2ccccc2c1=O,test_scaffolds
COc1ccc(CNC(=O)Cn2c(C)nc3ccccc3c2=O)cc1,test_scaffolds
Cc1nc2ccccc2c(=O)n1CC(=O)NCc1ccc(F)cc1,test_scaffolds
COc1cc(Cn2nnc3ccccc3c2=O)ccc1OC(F)F,test_scaffolds
Cc1ccc(C(=O)COC(=O)c2c(C)noc2C)s1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cccc(C#N)c2)no1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(OC(C)=O)cc2)s1,test_scaffolds
CCSc1nnc(NC(=O)c2cc(OC)ccc2OC)s1,test_scaffolds
O=C(NC1CCCCCC1)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
N#Cc1cccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)c1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cccc(C#N)c1,test_scaffolds
CCOc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
CCOc1ccccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
CCc1cccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)c1,test_scaffolds
CCc1cccc(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(COC)cc2)s1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CCc1c(C)noc1C,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(OC(F)F)cc1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
Cc1ccc(C)c(NC(=O)C2CC(=O)N(c3ccccc3F)C2)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)cc1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NCc1ccc(Cl)cc1,test_scaffolds
Cc1[nH]c(C(=O)NCc2ccccc2)c(C)c1C(=O)OC(C)C,test_scaffolds
Cc1ccccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
Cc1cccc(NC(=O)CCc2c(C)noc2C)c1C,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)CCc2c(C)noc2C)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)cc1C,test_scaffolds
Cc1ccc(NC(=O)CCc2c(C)noc2C)cc1C,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)cc1,test_scaffolds
O=C(Nc1cccc(Cl)c1)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cccc(Cl)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
CCc1cccc(C)c1NC(=O)CCc1c(C)noc1C,test_scaffolds
Cc1ccc(NC(=O)CCc2c(C)noc2C)cc1Cl,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1nccs1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CCc1c(C)noc1C,test_scaffolds
CC(=O)Oc1ccc(C(=O)Oc2ccc(C(C)=O)cc2)cc1,test_scaffolds
Cc1cc(-n2c(C)cc(C(=O)COc3ccc(F)c(F)c3)c2C)no1,test_scaffolds
COC(=O)c1ccc(NC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
Cc1nc(-c2ccsc2)sc1C(=O)NCc1ccccc1,test_scaffolds
CC(=O)c1ccc(OC(=O)c2nn(-c3ccccc3)c(C)cc2=O)cc1,test_scaffolds
COc1ccc(CNC(=O)c2sc(-c3ccsc3)nc2C)cc1,test_scaffolds
COC(=O)c1ccccc1S(=O)(=O)N1CCc2ccccc21,test_scaffolds
Cc1cccc(C)c1NC(=O)CN(C)C(=O)COc1ccccc1,test_scaffolds
COc1ccc(NC(=O)CN(C)C(=O)COc2ccccc2C)cc1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1cc(F)cc(F)c1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1ccc(OC)cc1,test_scaffolds
Cc1cccc(OCC(=O)N(C)CC(=O)Nc2cccc(F)c2)c1C,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1cc(F)cc(F)c1,test_scaffolds
COc1ccc(C(=O)Oc2ccc(C#N)cc2OC)cc1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)C1CCCCC1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(NC(=O)CC(C)(C)C)n2)cc1,test_scaffolds
CC1CCCCN1C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
Cc1cccc(OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c1,test_scaffolds
O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)C1CCCCC1,test_scaffolds
Cc1cccc(NC(=O)CN(C)C(=O)COc2ccccc2)c1C,test_scaffolds
Cc1cccc(NC(=O)CN(C)C(=O)COc2ccccc2F)c1C,test_scaffolds
N#Cc1cccc(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)c1,test_scaffolds
N#Cc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1,test_scaffolds
Cc1ccc(C(=O)Cn2cnc3ccc(Cl)cc3c2=O)s1,test_scaffolds
CCC(CNC(=O)C(C)Sc1nncn1C)c1ccccc1,test_scaffolds
Cc1ccc2nc(COC(=O)Cc3ccsc3)cc(=O)n2c1,test_scaffolds
CCOC(=O)c1oc2ccccc2c1COC(=O)c1cnccn1,test_scaffolds
CCOC(=O)c1oc2ccccc2c1COC(=O)c1cnc(C)cn1,test_scaffolds
Cc1ccc2nc(COC(=O)CC(C)(C)C)cc(=O)n2c1,test_scaffolds
Cc1nc(-c2ccc(F)cc2)sc1C(=O)OCC(=O)N1CCCC1,test_scaffolds
CC(Sc1nnnn1C)C(=O)N(C)Cc1cccc(F)c1,test_scaffolds
Clc1cccc(OCc2nnc(-c3ccco3)o2)c1Cl,test_scaffolds
Cc1cc(NC(=O)c2ccccc2)n(-c2nc(=O)c3c([nH]2)CCC3)n1,test_scaffolds
COCCn1c(=O)c2c(nc3oc(-c4ccccc4)cn32)n(C)c1=O,test_scaffolds
CC=CCn1c(=O)c2c(nc3oc(-c4ccccc4)cn32)n(C)c1=O,test_scaffolds
c1coc(-c2cc(-c3nc(-c4ccncc4)no3)n[nH]2)c1,test_scaffolds
COc1ccc(-c2noc(-c3cc(-c4ccco4)[nH]n3)n2)cc1,test_scaffolds
COc1cc(C)c(C)cc1S(=O)(=O)NCCCn1ccnc1,test_scaffolds
CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCO)CC1,test_scaffolds
CCn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CCCn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CC(C)Cn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CC(O)Cn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(O)CO)CC1,test_scaffolds
CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)CC1,test_scaffolds
CCCCn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CC1CCN(c2nc3c([nH]2)c(=O)[nH]c(=O)n3C)CC1,test_scaffolds
CCn1c(N2CCCC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CCCn1c(N2CCCC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)C1,test_scaffolds
CCCCn1c(N2CCCC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CC(C)Cn1c(N2CCCC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CC(O)Cn1c(N2CCCC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
Cn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
O=C(OCc1ncc(-c2ccccc2)o1)c1ccc(CO)cc1,test_scaffolds
CSc1ccccc1C(=O)OC(C)C(=O)NCc1ccco1,test_scaffolds
NC(=O)N1CCCC(C(=O)NCCSc2ccccc2)C1,test_scaffolds
COc1cc(CNC(=O)c2cc(C(C)=O)c[nH]2)cc(OC)c1OC,test_scaffolds
CCOc1ccc(NC(=O)C2Cc3ccccc3O2)cc1OC,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCCOc2ccc(C)cc2C)c1,test_scaffolds
N#CC1(NC(=O)COC(=O)CCc2cccs2)CCCC1,test_scaffolds
CC(=O)NC(C(=O)Nc1ccc(-c2csc(C)n2)cc1)C(C)C,test_scaffolds
Cc1nc(-c2ccc(NC(=O)c3c(C)noc3C(C)C)cc2)cs1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)CC3C=CCC3)cc2)cs1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
O=C(Cn1cnc2ccc(Cl)cc2c1=O)NCc1ccc(F)cc1,test_scaffolds
CCOC(=O)c1oc2ccccc2c1COC(=O)c1cccn1C,test_scaffolds
CN(Cc1ccccc1)C(=O)Cn1cnc2ccc(Cl)cc2c1=O,test_scaffolds
COc1ccccc1COc1ccc(-c2nnco2)cc1,test_scaffolds
Cc1nnc(COC(=O)c2ccc3noc(-c4ccccc4)c3c2)o1,test_scaffolds
COC(=O)c1sccc1NC(=O)c1oc2ccc(OC)cc2c1C,test_scaffolds
Cc1nn(CC(=O)N2CCCc3ccccc32)c(=O)c(C#N)c1C,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(CC(C)C)cc2)no1,test_scaffolds
c1ccc(-n2ncc3c(Oc4cccc5cccnc45)ncnc32)cc1,test_scaffolds
NS(=O)(=O)c1ccc(OCCSc2ccc(F)c(F)c2)cc1,test_scaffolds
COc1ccc(CNC(=O)COC(=O)c2ccc[nH]2)cc1,test_scaffolds
CC(OC(=O)c1ccc[nH]1)C(=O)NCc1ccccc1,test_scaffolds
Cn1ncc2c(N3CCOCC3)nc(N3CCCCC3)nc21,test_scaffolds
Cc1ccccc1N1CC(C(=O)NCc2ccncc2)CC1=O,test_scaffolds
O=C(NCc1cccnc1)C1CC(=O)N(C2CCCC2)C1,test_scaffolds
O=C(NCc1ccncc1)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COc1cccc(N2CC(C(=O)NCc3ccncc3)CC2=O)c1,test_scaffolds
COc1cc(=O)n(-c2ccccc2)nc1C(=O)NC1CCCC1,test_scaffolds
CCOC(=O)C1=C(Cn2nnc(-c3ccccc3C)n2)NC(=O)NC1,test_scaffolds
COc1cc(=O)n(-c2ccccc2)nc1C(=O)NC1CCCCCC1,test_scaffolds
Cc1cc(NC(=O)CSc2ccccc2N)no1,test_scaffolds
COc1cc(=O)n(-c2ccccc2C)nc1C(=O)NC1CCCC1,test_scaffolds
COc1cc(=O)n(-c2ccc(C)cc2)nc1C(=O)NC1CCCC1,test_scaffolds
COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NC1CCCC1,test_scaffolds
COc1ccccc1CNC(=O)c1sc(-c2ccsc2)nc1C,test_scaffolds
N#Cc1cnc(SCC(=O)NCCOc2ccccc2)nc1N,test_scaffolds
Cc1cccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)n1,test_scaffolds
CCc1ccc(C(C)NC(=O)CSc2nnnn2C)cc1,test_scaffolds
CCOC(=O)CSc1nnc(Cn2c(C)nc3ccccc32)n1N,test_scaffolds
CC(NC(=O)CSc1nnnn1C)c1ccc(F)cc1F,test_scaffolds
Cc1nc2ccccc2n1Cc1nnc(SCC(N)=O)n1N,test_scaffolds
CN(Cc1cccc(Cl)c1)C(=O)CSc1nnnn1C,test_scaffolds
COC(=O)C1CN(Cc2ccccc2)c2ccccc2O1,test_scaffolds
O=C(c1ccc(F)cc1)c1ccc(Oc2ncccn2)cc1,test_scaffolds
O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)C1CCCC1,test_scaffolds
CC(=O)c1ccc(OCc2nc3ccccc3n2CCO)cc1,test_scaffolds
CC(NC(=O)COc1ccc(C(N)=O)cc1)c1cc2ccccc2o1,test_scaffolds
COc1ccc2cc(C(=O)NCc3cccnc3)c(=O)oc2c1,test_scaffolds
Cc1nc2ccc(NC(=O)C3CC(=O)N(C4CCCC4)C3)cc2s1,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
CCc1ccccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
Cc1cc(F)ccc1NC(=O)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
Cc1cc(F)ccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NCc1ccccc1F,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
Cc1cc(NC(=O)CCc2c(C)noc2C)ccc1Br,test_scaffolds
COc1ccc(CNC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)cc1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)c1,test_scaffolds
Cc1ccc(F)cc1NC(=O)CCc1c(C)noc1C,test_scaffolds
COc1ccc(C)cc1NC(=O)CCc1c(C)noc1C,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(S(N)(=O)=O)cc1,test_scaffolds
Cc1cccc(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccccc1Cl,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cccc(F)c1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cccc(S(N)(=O)=O)c1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccccc1F,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cccc(Cl)c1C,test_scaffolds
NC(=O)C1CCCCN1C(=O)COc1cc(Cl)ccc1Cl,test_scaffolds
NC(=O)C1CCCN(C(=O)COc2cc(Cl)ccc2Cl)C1,test_scaffolds
Cc1ccc(CNC(=O)C(C)OC(=O)c2sc(C)nc2C)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccccc2C)c1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)NCc2ccccc2F)c1C,test_scaffolds
CCCn1c(SCC(=O)N(C)Cc2ccc(C)o2)n[nH]c1=O,test_scaffolds
CCCn1c(SCC(=O)NC(C)c2ccco2)n[nH]c1=O,test_scaffolds
Cc1ccccc1CNC(=O)CSc1nnc(-c2ccco2)n1N,test_scaffolds
COc1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1,test_scaffolds
COc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1OC,test_scaffolds
CCc1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1,test_scaffolds
CCc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CC1CCc2ccccc2N1Cc1nc2ccccc2c(=O)[nH]1,test_scaffolds
O=C(COC(=O)C1(c2ccccc2)CC1)N1CCc2ccccc21,test_scaffolds
Cc1ccc2nc(COC(=O)CCc3ccco3)cc(=O)n2c1,test_scaffolds
O=C(OCn1nnc2ccccc2c1=O)C1(c2ccccc2)CC1,test_scaffolds
Cn1cc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cn1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1F,test_scaffolds
COc1cc(C(=O)Nc2cccc(N3CCCC3=O)c2)ccc1C,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1cc(Cl)ccc1F,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(Cl)cc1F,test_scaffolds
NC(=O)c1ccsc1NC(=O)CN1CCSc2ccccc21,test_scaffolds
Cc1ccc2c(c1)CCCN2CC(=O)N1CC(=O)Nc2ccccc21,test_scaffolds
CC1CCc2ccccc2N1CC(=O)N1CC(=O)Nc2ccccc21,test_scaffolds
N#CC1(NC(=O)Cn2cnc3sccc3c2=O)CCCC1,test_scaffolds
COc1ccc(C(=O)OCC(=O)NCc2ccco2)c2ccccc12,test_scaffolds
Cc1nnc2c3ccccc3nc(Nc3cccc(O)c3)n12,test_scaffolds
Cc1nnc2c3ccccc3nc(Nc3ccccc3O)n12,test_scaffolds
CC(=O)Nc1ccc(Nc2nc3ccccc3c3nnc(C)n23)cc1,test_scaffolds
COc1ccc(Nc2nc3ccccc3c3nnc(C)n23)cc1OC,test_scaffolds
CC(=O)c1cccc(Nc2nc3ccccc3c3nnc(C)n23)c1,test_scaffolds
Cn1c(SCC2CCCO2)nc2sc3c(c2c1=O)CCC3,test_scaffolds
Nc1nc(N)nc(COC(=O)CCc2ccc(-c3ccccc3)o2)n1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)c1ccc(N2CCCCC2)cc1,test_scaffolds
O=C(c1ccc(N2CCCCC2)cc1)N1CCOCC1,test_scaffolds
Cc1cc(NC(=O)c2ccco2)cc(-c2nc3ncccc3o2)c1O,test_scaffolds
O=C(COC(=O)c1c[nH]c2ccccc12)NC1CC1,test_scaffolds
CCOc1ccccc1C(=O)OCC(=O)Nc1cc(C)on1,test_scaffolds
Cc1nc2ncccc2c(=O)n1-c1cccc(NC(=O)C2CC2)c1,test_scaffolds
Cc1nc2ncccc2c(=O)n1-c1ccc(F)c(NC(=O)C2CC2)c1,test_scaffolds
Cc1cc(C)cc(OCCOc2ccc(C(N)=O)cc2)c1,test_scaffolds
CC1CCCCN1C(=O)COc1ccc(C(N)=O)cc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)OCC(=O)NC2CC2)cc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)OC(C)C(=O)NC2CC2)cc1,test_scaffolds
CCCn1c(SCc2cc(=O)oc3c(C)c(O)ccc23)n[nH]c1=O,test_scaffolds
CCOC(=O)C1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccc[nH]1,test_scaffolds
O=C(COC(=O)c1cc(Cl)ccc1F)NCc1ccco1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cc(Cl)ccc2F)no1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN(C)C(=O)Cn1ccccc1=O,test_scaffolds
COc1cc(NC(=O)CCc2c(C)noc2C)c(OC)cc1Cl,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(F)cc1F,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
CCc1ccc(NC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
Cc1ccc(NC(=O)CCc2c(C)noc2C)cc1F,test_scaffolds
Cc1cc(C)c(NC(=O)CN(C)C(=O)Cn2ccccc2=O)c(C)c1,test_scaffolds
CNS(=O)(=O)c1ccc(NC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCCc1ccc(F)cc1,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)CCc1c(C)noc1C,test_scaffolds
CCCn1c(SCc2nc(-c3cccc(OC)c3)no2)n[nH]c1=O,test_scaffolds
CCCn1c(SCc2nc(-c3ccccc3C)no2)n[nH]c1=O,test_scaffolds
NC(=O)COC(=O)c1sc(-c2ccccc2)nc1-c1ccccc1,test_scaffolds
CCCn1c(SCc2cc(=O)oc3cc(OC)ccc23)n[nH]c1=O,test_scaffolds
CCCn1c(SCc2cc(=O)oc3cc(CC)ccc23)n[nH]c1=O,test_scaffolds
Cc1cc(C)n(-c2nnc(SCC(=O)Nc3ccccc3)n2N)n1,test_scaffolds
CCCn1c(SCC(=O)NCc2ccco2)n[nH]c1=O,test_scaffolds
CCCn1c(SCc2nc(-c3ccccc3)no2)n[nH]c1=O,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2cccs2)cc1,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1cccc(F)c1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)c2cccs2)c(F)c1,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1ccccc1OC(F)F,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)COC(=O)c2cccs2)c1,test_scaffolds
CC(OC(=O)c1cccs1)C(=O)Nc1ccccc1F,test_scaffolds
Cc1ccc(CN(C)C(=O)CSc2nnc(C)n2C2CC2)o1,test_scaffolds
COc1cccc(NC(=O)C(C)OC(=O)c2cccs2)c1,test_scaffolds
CC(OC(=O)c1cccs1)C(=O)Nc1ccccc1C#N,test_scaffolds
CCn1c(SCc2cc(-c3ccco3)on2)nnc1C1CC1,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1ccc(F)c(F)c1,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)COC(=O)c2cccs2)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)COC(=O)c2cccs2)CC1,test_scaffolds
CC(OC(=O)Cc1ccccc1Cl)C(=O)NC1CC1,test_scaffolds
O=C(NCCc1ccccc1F)C1COc2ccccc2O1,test_scaffolds
Cc1ccc(CNC(=O)Cc2ccccc2C)cc1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)Cn2ccccc2=O)cc1,test_scaffolds
Cc1ccc(NC(=O)CCc2c(C)noc2C)c(O)c1,test_scaffolds
Fc1ccccc1COc1ccc2ccccc2c1CNn1cnnc1,test_scaffolds
CC(=O)NCCc1nc2ccccc2n1CCCc1ccccc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)C(C)Oc2ccc(C#N)cc2)c1C,test_scaffolds
CC1=C(C(=O)Nc2ccccc2C)C(c2ccccn2)n2nnnc2N1,test_scaffolds
COC(=O)c1ccc(OC(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2cnccn2)c1C,test_scaffolds
O=C(COC(=O)c1cc(F)c(Cl)cc1Cl)NCc1ccco1,test_scaffolds
NC(=O)C1CCCCN1C(=O)CSc1nnc(C2CC2)n1C1CC1,test_scaffolds
NC(=O)C1CCCN(C(=O)CSc2nnc(C3CC3)n2C2CC2)C1,test_scaffolds
CCOC(=O)Cn1cnc2oc(C)c(C(=O)OCC)c2c1=O,test_scaffolds
CCOC(=O)c1c(C)oc2ncn(CC(N)=O)c(=O)c12,test_scaffolds
CCOC(=O)c1c(C)oc2ncn(CC(C)C)c(=O)c12,test_scaffolds
CCOC(=O)c1c(C)oc2ncn(CC(=O)OC)c(=O)c12,test_scaffolds
CCOC(=O)c1c(C)oc2ncn(CC(=O)C(C)(C)C)c(=O)c12,test_scaffolds
CCOC(=O)c1c(C)oc2ncn(CC(=O)c3ccccc3)c(=O)c12,test_scaffolds
CCOC(=O)c1c(C)oc2ncn(CC(=O)NC(C)(C)C)c(=O)c12,test_scaffolds
CCOC(=O)c1c(C)oc2ncn(CC(=O)NC)c(=O)c12,test_scaffolds
CCOC(=O)c1c(C)oc2ncn(CC(=O)N(C)C)c(=O)c12,test_scaffolds
Cc1nc2ccc(C(=O)OCC(=O)N(C)c3ccccc3)cc2nc1C,test_scaffolds
CC(OC(=O)C1(c2ccccc2F)CCCC1)C(N)=O,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3ccc(C(C)(C)C)cc3)nn12,test_scaffolds
COC(=O)c1ccc(COC(=O)c2nc3nccc(C)n3n2)cc1,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3ccc(Cl)c(Cl)c3)nn12,test_scaffolds
O=C(CSc1nnc(-c2ccco2)o1)NCCC1=CCCCC1,test_scaffolds
COC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1,test_scaffolds
COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,test_scaffolds
COc1ccc(CC(=O)OCC(=O)NC2CC2)cc1F,test_scaffolds
CCOc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1,test_scaffolds
Cc1cc(C(=O)OCC(=O)NCc2ccco2)c(C)n1C1CC1,test_scaffolds
Cc1cc(C(=O)OCC(=O)NC(C)c2ccccc2)c(C)n1C1CC1,test_scaffolds
c1ccc2sc(CSc3nnc(NC4CC4)s3)nc2c1,test_scaffolds
Cc1cc(NC(=O)CSc2nnc(NC3CC3)s2)no1,test_scaffolds
CC1CCCCC1NC(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
CC(C)C(C)(C#N)NC(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
O=C(CSc1nnc(NC2CC2)s1)NCC(F)(F)F,test_scaffolds
N#CC1(NC(=O)CSc2nnc(NC3CC3)s2)CCCC1,test_scaffolds
Cc1cc(C(=O)CSc2nnc(NC3CC3)s2)c(C)n1C1CC1,test_scaffolds
N#CC1(NC(=O)CSc2nnc(NC3CC3)s2)CCCCC1,test_scaffolds
CCOC(=O)C1=C(Cn2nnc(-c3ccc(C)cc3)n2)NC(=O)NC1,test_scaffolds
Cc1ccc(-n2nnnc2SCc2ccccc2C#N)cc1,test_scaffolds
Cc1ccc(-n2nnnc2SCc2cc(-c3ccco3)on2)cc1,test_scaffolds
Cc1ccccc1-n1nnnc1SCc1ccccc1C#N,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)CN2c3ccccc3CC2C)c1C,test_scaffolds
CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1CCCc2ccccc21,test_scaffolds
CN(CC(=O)Nc1sccc1C(N)=O)c1ccccc1,test_scaffolds
C=CCSc1nnc(NC(=O)COc2ccc(F)cc2)s1,test_scaffolds
C=CCSc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
C=CCSc1nnc(NC(=O)c2cccc(N(C)C)c2)s1,test_scaffolds
C=CCSc1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
C=CCSc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(C(=O)N(C)C)cc1,test_scaffolds
CN(C)C(=O)c1ccc(NC(=O)C2CCC(C(C)(C)C)CC2)cc1,test_scaffolds
CCc1ccccc1NC(=O)CNC(=O)COc1ccccc1,test_scaffolds
CCc1ccccc1NC(=O)CNC(=O)COc1ccccc1C#N,test_scaffolds
CCc1ccccc1NC(=O)CN(C)C(=O)COc1ccccc1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)c(C)n1C(C)C,test_scaffolds
O=C(CC1CC2CCC1C2)Nc1ccc2c(c1)OCO2,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2c(C)noc2C)cc1,test_scaffolds
O=C(Nc1ccc(Cl)c2ncsc12)c1ccc2c(c1)OCCO2,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)OCc1cccc(F)c1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCc3ccccc32)c1C,test_scaffolds
Cn1c(=O)n(C)c2cc(CNn3cnnc3)ccc21,test_scaffolds
CCn1c(C)cc(C(=O)CSc2ncn[nH]2)c1C,test_scaffolds
Clc1ccc(-c2nnc(CSc3ncn[nH]3)o2)cc1,test_scaffolds
COc1ccc(F)cc1C(=O)CSc1ncn[nH]1,test_scaffolds
COC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C)c1C,test_scaffolds
NC(=O)c1ccsc1NC(=O)CSc1ncn[nH]1,test_scaffolds
N#Cc1ccsc1NC(=O)CSc1ncn[nH]1,test_scaffolds
Brc1ccccc1-c1nnc(CSc2ncn[nH]2)o1,test_scaffolds
COc1ccc(C(=O)CSc2ncn[nH]2)c(OC)c1,test_scaffolds
O=C(CSc1ncn[nH]1)Nc1ccccc1Oc1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCCCC1,test_scaffolds
CCc1n[nH]c(SCc2nnc(-c3ccccc3)o2)n1,test_scaffolds
CCOCC(=O)OCc1cc(=O)n2cc(Br)ccc2n1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2cc(C)ccc2C)CC1=O,test_scaffolds
O=C(NCc1ccccc1)c1cc2c(s1)CCC2,test_scaffolds
Cc1cc(C(=O)N2CCN(c3ccccc3)CC2)c(C)n1C(C)C,test_scaffolds
Cc1nn(-c2ccccc2)nc1C(=O)N1CCN(c2ccccc2)CC1,test_scaffolds
Cc1ccccc1OCCC(=O)Nc1ccccc1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccccc2C)CC1=O,test_scaffolds
O=C(COc1ccc(Cl)c2cccnc12)NCC(F)(F)F,test_scaffolds
CC(C)NC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
CCC(C)NC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
CCCCNC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
CC(C)CNC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
CC1CN(C(=O)COc2ccc(Cl)c3cccnc23)CC(C)O1,test_scaffolds
Cc1cc(C)n(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c1C#N,test_scaffolds
Cc1cc(C)n(CC(=O)NCCc2ccccc2)c(=O)c1C#N,test_scaffolds
Cc1cc(C)n(CC(=O)NCCc2ccc(Cl)cc2)c(=O)c1C#N,test_scaffolds
Cc1cc(C)n(CC(=O)NC2CCCC2)c(=O)c1C#N,test_scaffolds
Cc1nc(C)n(C(C)CC(=O)Nc2cc(Cl)ccc2C)n1,test_scaffolds
Cc1ccc(NC(=O)CC(C)n2nc(C)nc2C)cc1,test_scaffolds
COc1ccc(NC(=O)CC(C)n2nc(C)nc2C)cc1,test_scaffolds
Cc1nc(C)n(C(C)CC(=O)Nc2ccc(F)cc2)n1,test_scaffolds
CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,test_scaffolds
COc1ccc(NC(=O)CC(C)n2cncn2)cc1,test_scaffolds
CC(CC(=O)Nc1ccc(Br)cc1)n1cncn1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CC(C)n1cncn1,test_scaffolds
CC(=O)c1cccc(NC(=O)CC(C)n2cncn2)c1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CCn1cncn1,test_scaffolds
CCOc1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
O=C(CCn1cncn1)Nc1ccc(Br)cc1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CCn1cncn1,test_scaffolds
Cc1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)n1C1CC1,test_scaffolds
Cc1nnc(SCC(=O)NCc2ccco2)n1C1CC1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(C)n1C1CC1,test_scaffolds
CCc1cccc2c(C(=O)CSc3nnc(C)n3C3CC3)c[nH]c12,test_scaffolds
Cc1nnc(SCC(=O)c2ccc3c(c2)OCO3)n1C1CC1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)C(C)Sc1nnc(C)n1C1CC1,test_scaffolds
Cc1nnc(SC(C)C(=O)c2c[nH]c3ccccc23)n1C1CC1,test_scaffolds
Cc1nnc(SCC(=O)c2ccc3c(c2)CCCC3)n1C1CC1,test_scaffolds
Cc1nnc(SC(C(=O)N2CCCC2)c2ccccc2)n1C1CC1,test_scaffolds
CCn1c(SCc2nnc(-c3ccco3)o2)nnc1C1CC1,test_scaffolds
CCn1c(SCC(=O)c2ccc3c(c2)CCC3)nnc1C1CC1,test_scaffolds
CCn1c(SC(C)C(=O)c2ccc3c(c2)CCC3)nnc1C1CC1,test_scaffolds
CCn1c(SCc2nnc(-c3cc(C)oc3C)o2)nnc1C1CC1,test_scaffolds
CC(OC(=O)CCn1c(=O)oc2ccccc21)C(=O)NC1CC1,test_scaffolds
Cc1cc(-c2ccccc2)nc(SCc2nc(N)nc(N)n2)n1,test_scaffolds
Cc1cc(C(=O)OCC(=O)NC2CCCC2)c(C)n1Cc1ccco1,test_scaffolds
CCCNC(=O)C(C)NC(=O)c1cc(C)nc2ccccc12,test_scaffolds
CSc1ccccc1C(=O)OCc1nc(-c2ccsc2)no1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCC(=O)OCc1ccccc1,test_scaffolds
COc1ccc(Cl)cc1Cn1nnc2ccccc2c1=O,test_scaffolds
COc1ccc(Cn2nnc3ccccc3c2=O)cc1Br,test_scaffolds
COc1ccccc1CNC(=O)C(C)OC(=O)c1cccn1C,test_scaffolds
O=C(CCC1CCCC1)Nc1ccc(N2CCCC2=O)cc1,test_scaffolds
COc1ccc(-c2csc(NC(=O)C(NC(C)=O)C(C)C)n2)cc1,test_scaffolds
Cc1ccsc1CN(C)C(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
O=C(Cc1ccsc1)Nc1nc2c(s1)CCCC2,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cc(F)cc(F)c2)s1,test_scaffolds
Cc1cccc(OC(C)C(=O)Nc2nnc(CC(C)C)s2)c1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(C(F)(F)F)cc2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cccc(OC(F)F)c2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(C#N)cc2)s1,test_scaffolds
Cc1cc(C)cc(C(=O)Nc2nnc(CC(C)C)s2)c1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(F)cc2F)s1,test_scaffolds
CCc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
Cc1ccccc1OCC(=O)Nc1nnc(CC(C)C)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)COc2ccccc2Cl)s1,test_scaffolds
Cc1cccc(OCC(=O)Nc2nnc(CC(C)C)s2)c1,test_scaffolds
Cc1ccc(C)c(OCC(=O)Nc2nnc(CC(C)C)s2)c1,test_scaffolds
Cc1ccc(OCC(=O)Nc2nnc(CC(C)C)s2)cc1C,test_scaffolds
CC(C)Cc1nnc(NC(=O)COc2ccccc2F)s1,test_scaffolds
CCCNc1nc(-c2cc(OC)ccc2OC)cs1,test_scaffolds
CNc1nc(-c2cc(OC)ccc2OC)cs1,test_scaffolds
CNc1nc(-c2ccc(OC)c(Cl)c2)cs1,test_scaffolds
CNc1nc(-c2ccc(CCC(C)NC(C)=O)cc2)cs1,test_scaffolds
O=C1CCc2cc(-c3csc(N4CCCC4)n3)ccc2N1,test_scaffolds
COc1ccc(OC)c(-c2csc(NC(C)C)n2)c1,test_scaffolds
CC(=O)NC(C)CCc1ccc(-c2csc(NC(C)C)n2)cc1,test_scaffolds
COc1ccc(OC)c(-c2csc(N(C)C)n2)c1,test_scaffolds
COc1ccccc1CC(=O)Nc1ccc2c(c1)OCCCO2,test_scaffolds
O=C(Cc1ccccc1F)Nc1ccc2c(c1)OCCCO2,test_scaffolds
CC(NC(=O)Cn1cnc2ccccc2c1=O)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccc(Cl)cc2)cc1OC,test_scaffolds
O=C(OCc1cc(-c2cccs2)on1)C1COc2ccccc2O1,test_scaffolds
Cc1cc(C)c(NC(=O)CN(C)C(=O)COc2ccccc2)c(C)c1,test_scaffolds
COc1ccccc1CC(=O)Nc1cccc(-n2cnnn2)c1,test_scaffolds
Cc1cccc(OCCCC(=O)Nc2cccc(-n3cnnn3)c2)c1,test_scaffolds
O=C(Cc1cccc2ccccc12)Nc1cccc(-n2cnnn2)c1,test_scaffolds
O=C(Cc1ccccc1F)Nc1cccc(-n2cnnn2)c1,test_scaffolds
N#CC1(NC(=O)COC(=O)CC2CC3CCC2C3)CCCCC1,test_scaffolds
O=C(Cc1ccsc1)OCC(=O)c1c[nH]c2ccccc12,test_scaffolds
CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2ccc(C)o2)CC1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2cccc(Cl)c2)CC1=O,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
CCc1cccc(C)c1NC(=O)c1c(C)noc1C,test_scaffolds
O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCCCCC1,test_scaffolds
COC(=O)CCNC(=O)c1cccnc1Sc1ccc(C)cc1C,test_scaffolds
COC(=O)c1ccc(OCC(=O)c2ccc[nH]2)cc1,test_scaffolds
Cc1sc2ncn(CC(=O)Nc3nccs3)c(=O)c2c1C,test_scaffolds
O=C(CCCc1c[nH]c2ccccc12)Nc1nccs1,test_scaffolds
Cn1nc(C(=O)Nc2cccc3cnccc23)c2ccccc2c1=O,test_scaffolds
CC(=O)c1ccc(OC(=O)c2ccccc2S(C)(=O)=O)cc1,test_scaffolds
CC(=O)c1ccc(OC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1,test_scaffolds
CCn1nnc2cc(C(=O)Oc3ccc(C(C)=O)cc3)ccc21,test_scaffolds
CC(=O)c1ccc(OC(=O)c2cccc(S(C)(=O)=O)c2)cc1,test_scaffolds
CC(=O)c1ccc(OC(=O)c2cc(S(C)(=O)=O)ccc2C)cc1,test_scaffolds
CC(=O)c1ccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Oc2ccc(C(C)=O)cc2)c1,test_scaffolds
CC(=O)c1ccc(OC(=O)c2nc3nc(C)cc(C)n3n2)cc1,test_scaffolds
CC(=O)c1ccc(OC(=O)c2nc3nccc(C)n3n2)cc1,test_scaffolds
Cc1ccnc2nc(C(=O)Oc3ccc(Br)cc3)nn12,test_scaffolds
O=C(Oc1ccc(F)cc1)c1ccc(S(=O)(=O)C(F)F)cc1,test_scaffolds
CN(C)S(=O)(=O)c1cccc(C(=O)Oc2ccc(F)cc2)c1,test_scaffolds
CS(=O)(=O)c1ccccc1C(=O)Oc1ccccc1,test_scaffolds
O=C(Oc1ccccc1)C1CC(=O)N(Cc2ccco2)C1,test_scaffolds
CS(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccccc2)c1,test_scaffolds
COc1ccc(C(=O)Oc2ccccc2)cc1S(=O)(=O)N(C)C,test_scaffolds
O=C(Oc1ccccc1)C1CC(=O)N(Cc2ccccc2)C1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Oc2ccccc2)c1,test_scaffolds
Cc1ccnc2nc(C(=O)Oc3ccccc3)nn12,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3c(C)cccc3C)nc2n1,test_scaffolds
N#Cc1ccc(OC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1,test_scaffolds
Cc1ccnc2nc(C(=O)Oc3cccc(Cl)c3)nn12,test_scaffolds
COc1cc(C(=O)Nc2ccc3c(c2)OCCO3)cc2c1OCCO2,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)Nc3ccccc3)c(C)n2n1,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)Nc3ccc(F)cc3)c(C)n2n1,test_scaffolds
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
Cc1ccc(NC(=O)CCc2c(C)nc3cc(C)nn3c2C)cc1,test_scaffolds
COc1ccc(NC(=O)CCc2c(C)nc3cc(C)nn3c2C)cc1,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)Oc1ccccc1,test_scaffolds
Cc1c(C(=O)Nc2ccc(C(N)=O)cc2)sc2cccc(F)c12,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)Nc3cc(F)ccc3C)c(C)n2n1,test_scaffolds
CC1CN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC(C)O1,test_scaffolds
Cc1ccc(Br)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCc1nnc(NC(=O)c2cc(OC)c3c(c2)OCCO3)s1,test_scaffolds
CCc1nnc(NC(=O)CCc2c(C)nc3cc(C)nn3c2C)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2S(=O)(=O)CC)s1,test_scaffolds
O=C1CCc2cc(S(=O)(=O)N3CCOCC3)ccc2N1,test_scaffolds
COc1ccccc1OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1,test_scaffolds
COc1ccccc1OC(=O)c1ccc(NC(C)=O)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)Oc2ccccc2OC)c1,test_scaffolds
COc1ccccc1OC(=O)c1cccc(N(C)C)c1,test_scaffolds
COc1ccccc1OC(=O)COc1cccc2c1OC(C)(C)C2,test_scaffolds
COc1ccccc1OC(=O)c1nc2nccc(C)n2n1,test_scaffolds
COc1cc(NC(=O)C2CCCCC2)cc(OC)c1OC,test_scaffolds
Cc1noc(C)c1C(=O)Nc1c(C(C)C)cccc1C(C)C,test_scaffolds
Cc1ccc(CNC(=O)Cc2cccc(F)c2)cc1,test_scaffolds
O=C(COc1cccc(F)c1)Nc1cccc2cccnc12,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccc(F)cc2F)cc1,test_scaffolds
CCC(=O)N(c1nnc(SCC(N)=O)s1)C1CC1,test_scaffolds
CCC(=O)N(c1nnc(SC(C)C(N)=O)s1)C1CC1,test_scaffolds
O=c1[nH]c(CN2CCc3ccccc32)nc2scc(-c3ccco3)c12,test_scaffolds
O=c1c2ccccc2ncn1Cc1cn2cc(Cl)ccc2n1,test_scaffolds
COc1ccc(C(=O)NCC(=O)OCc2nnc(C)o2)cc1,test_scaffolds
O=C(OCc1cn2ccccc2n1)c1cc(=O)[nH]c2ccccc12,test_scaffolds
Oc1ccc(-n2nnnc2SCC2CCCCC2)cc1,test_scaffolds
N#Cc1cccc(CSc2nnnn2-c2ccc(O)cc2)c1,test_scaffolds
Cc1cccc(CSc2nnnn2-c2ccc(O)cc2)c1,test_scaffolds
N#Cc1ccccc1CSc1nnnn1-c1ccc(O)cc1,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
COCCNC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CCCNC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CCN(CC)C(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3nc[nH]n3)CC2)cc1,test_scaffolds
Cc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)o1,test_scaffolds
O=C1CN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CCN1,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
NC(=O)c1ccc(OC(=O)c2cccc(Br)c2)cc1,test_scaffolds
NC(=O)c1ccc(OC(=O)c2cccc(F)c2)cc1,test_scaffolds
COC(=O)c1cccc(OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)c(C)c(C)n2)c1C,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(F)cc1,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(F)cc1F,test_scaffolds
Cc1cc(C)cc(OCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)COc1ccccc1F,test_scaffolds
Cn1ccc(NC(=O)COc2ccc(OCc3ccccc3)cc2)n1,test_scaffolds
Cn1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)n1,test_scaffolds
COC(=O)C1=C(C)NC(=O)NC1c1ccc2cc(OC)ccc2c1,test_scaffolds
CCCn1nc(C(=O)OC2CCCCC2=O)c2ccccc2c1=O,test_scaffolds
O=C(c1ccc(OCc2ccccc2Cl)cc1)N1CCOCC1,test_scaffolds
Cc1csc(=O)n1CC(=O)OCc1nc2ccccc2o1,test_scaffolds
CC(NS(=O)(=O)c1ccc(Cl)cc1)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1ccc(Br)cc1)C1CC1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)NC(C)C2CC2)cc1,test_scaffolds
CCOc1ccc(S(=O)(=O)NC(C)C2CC2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C)C2CC2)cc1C,test_scaffolds
CC(NS(=O)(=O)c1cc(Cl)ccc1Cl)C1CC1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)NC(C)C2CC2)cc1,test_scaffolds
CCOC(=O)c1ccc(S(=O)(=O)NC(C)C2CC2)cc1,test_scaffolds
CC(NS(=O)(=O)c1cccc(Cl)c1Cl)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1ccc(F)c(Cl)c1)C1CC1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)NC(C)C2CC2)c1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1Cl)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1cccc(Br)c1)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1c(Cl)cccc1Cl)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1c(F)cccc1F)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1Br)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1cccc(C#N)c1)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1ccc(C#N)cc1)C1CC1,test_scaffolds
Cc1cc(S(=O)(=O)NC(C)C2CC2)ccc1Br,test_scaffolds
COc1ccc(Br)cc1S(=O)(=O)NC(C)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CC1,test_scaffolds
COc1ccc(S(=O)(=O)NC(C)C2CC2)cc1OC,test_scaffolds
CC(NS(=O)(=O)c1ccc(F)c(F)c1)C1CC1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NC(C)C2CC2)c1,test_scaffolds
O=C(COc1ccc(Cl)cc1)Nc1ccnn1C1CCCC1,test_scaffolds
COc1ccccc1OCC(=O)Nc1ccnn1C1CCCC1,test_scaffolds
CCOc1ccccc1OCC(=O)Nc1ccnn1C1CCCC1,test_scaffolds
COC(=O)c1sc(NC(=O)c2ccc3ccccc3c2)nc1C,test_scaffolds
N#CCCCSc1nc2ccccc2n1-c1ccccc1,test_scaffolds
CC(=O)Nc1cccc(C(=O)OCc2ncc(-c3ccccc3)o2)c1,test_scaffolds
CC(=O)Nc1cccc(C(=O)OCc2nc(-c3ccccc3)no2)c1,test_scaffolds
Cc1ccc(C)c(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1,test_scaffolds
O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccccc2)cc1,test_scaffolds
CN(c1ccccc1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1,test_scaffolds
CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1,test_scaffolds
COc1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1,test_scaffolds
COc1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1C,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c(C)c1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1C,test_scaffolds
O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1,test_scaffolds
COc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1,test_scaffolds
O=C1CCCN1c1ccc(S(=O)(=O)Nc2cccc(F)c2)cc1,test_scaffolds
Cc1cc(C)cc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1,test_scaffolds
N#Cc1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1F,test_scaffolds
N#Cc1cccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1,test_scaffolds
Cc1cccc(C)c1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1,test_scaffolds
CCc1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1,test_scaffolds
COC(=O)c1sccc1NS(=O)(=O)c1ccc2c(c1)CCC2,test_scaffolds
O=S(=O)(Nc1cccc2cccnc12)c1ccc(F)cc1F,test_scaffolds
O=S(=O)(Nc1cccc2cccnc12)c1cccc(F)c1,test_scaffolds
O=S(=O)(Nc1cccc2cccnc12)c1ccccc1F,test_scaffolds
O=S(=O)(Nc1cccc2cccnc12)c1cccc(Cl)c1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)c(C)c1,test_scaffolds
O=S(=O)(Nc1cccc2cccnc12)c1ccc(F)c(F)c1F,test_scaffolds
O=S(=O)(Nc1cccc2cccnc12)c1ccccc1Cl,test_scaffolds
O=S(=O)(Nc1cccc2cccnc12)c1ccc(Cl)cc1F,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)Nc2cccc3cccnc23)c1,test_scaffolds
O=S(=O)(Nc1cccc2cccnc12)c1cc(F)ccc1F,test_scaffolds
Cc1nc2ccccc2c(C)c1C(=O)OCC(N)=O,test_scaffolds
Cc1nc2ccccc2c(C)c1C(=O)OC(C)C#N,test_scaffolds
CCNC(=O)C(C)OC(=O)c1c(C)nc2ccccc2c1C,test_scaffolds
COc1ccc(C(=O)C=c2[nH]c(=O)c(=Cc3cccs3)s2)cc1,test_scaffolds
CC(Sc1ccccc1F)C(=O)NC1CCCc2ccccc21,test_scaffolds
CC(=O)c1cc2c(cc1NC(=O)c1c(C)noc1C)OCO2,test_scaffolds
N#CCCn1nc(-c2ccccc2)cc1Nc1ccccc1N,test_scaffolds
O=C(COc1cccc2cccnc12)c1ccccc1,test_scaffolds
COc1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1OC(C)C,test_scaffolds
CC(C)CCNc1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2Cl)c1C,test_scaffolds
O=C(Nc1cccc(-n2cnnn2)c1)c1sccc1-c1ccccc1,test_scaffolds
O=C(Cn1c(=O)cnc2ccccc21)NC1CCCCC1,test_scaffolds
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCCCC1,test_scaffolds
O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(=O)[nH]c1,test_scaffolds
O=C(Nc1cc(Cl)ccc1N1CCOCC1)C1CCC1,test_scaffolds
COC(=O)c1ccc(OC(=O)c2ccccc2F)c(OC)c1,test_scaffolds
O=C(NCc1ccccc1F)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
N#Cc1cccc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
N#Cc1ccc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
CC1Oc2ccc(NS(=O)(=O)c3cccs3)cc2NC1=O,test_scaffolds
CCCn1c(SCc2csc(-c3ccsc3)n2)n[nH]c1=O,test_scaffolds
O=C(Nc1ccccc1N1CCCCC1)c1cnn(-c2ccccc2)n1,test_scaffolds
Cc1cc(NC(=O)COC(=O)CCn2c(C)csc2=O)no1,test_scaffolds
COc1ccc2cc(C(=O)NC(C)c3ccccn3)ccc2c1,test_scaffolds
Cc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,test_scaffolds
CC(C)(C)NC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
O=c1[nH]c2ccc(-c3csc(NCc4ccco4)n3)cc2o1,test_scaffolds
CS(=O)(=O)c1ccc(-c2csc(-c3ccc(F)cc3)n2)cc1,test_scaffolds
COc1ccccc1C(=O)COC(=O)Cn1c(=O)oc2ccccc21,test_scaffolds
Cn1c(N)c(Oc2ccc(F)cc2Cl)c(=O)[nH]c1=O,test_scaffolds
CC(C)n1cnnc1SCC(=O)Nc1c(C#N)oc2ccccc12,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1c(F)cccc1F,test_scaffolds
O=C(CCc1nc2ccccc2n1-c1ccccc1)NCC(F)(F)F,test_scaffolds
COc1ccc(C(=O)Nc2nc3ccccc3[nH]2)c(OC)c1OC,test_scaffolds
CSc1ncccc1C(=O)NC(C)c1ccc(-n2ccnc2)cc1,test_scaffolds
CC1Cc2ccccc2N1Cc1ccc(-n2ccnc2)cc1,test_scaffolds
Cc1c(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)oc2ccccc12,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)OCc1nc2ccccc2o1,test_scaffolds
Cc1nnc(COC(=O)COc2ccc3c(C)cc(=O)oc3c2)o1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(Br)cc1Cl,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(F)cc3C)CC2=O)cc1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccc(F)cc2C)CC1=O,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1Cl,test_scaffolds
O=C(Nc1ccccc1Cl)C1Cc2ccccc2O1,test_scaffolds
Nc1nc(SCc2cc(Cl)c3c(c2)OCCO3)n[nH]1,test_scaffolds
C=CCSc1ccccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
Cc1ccccc1C(=O)NCCC(=O)NCc1ccco1,test_scaffolds
Cc1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)sc2ccccc12,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)c1ccccc1F,test_scaffolds
COc1cccc(C(=O)Oc2ccc(C(C)=O)cc2OC)c1,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)c1ccc(C#N)cc1,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)c1ccc(F)cc1F,test_scaffolds
O=C(Cc1cccc(F)c1)NCc1ccccc1F,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1,test_scaffolds
O=C(Nc1ccccc1)c1ccc(Cl)cc1N1CCCC1=O,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(C)c1,test_scaffolds
Cc1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1C,test_scaffolds
Cc1ccccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1cc(F)cc(F)c1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1cccc(Cl)c1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1cccc(OC(F)F)c1,test_scaffolds
CN(C)c1cccc(C(=O)NCC2COc3ccccc3O2)c1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)c1c(C)noc1C,test_scaffolds
CCc1ccc2nc(NC(=O)c3ccncc3)sc2c1,test_scaffolds
O=C(Cc1ccccc1F)Oc1ccc(-c2nnco2)cc1,test_scaffolds
CCCCNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)N1CCOCC1,test_scaffolds
COC(=O)c1cc(COC(=O)c2cc(C)sc2C)oc1C,test_scaffolds
COc1ccc(-c2nc(NC(C)C)sc2C)cc1,test_scaffolds
CC(C)Nc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
COc1ccc(-c2csc(NC(C)C)n2)cc1OC,test_scaffolds
CC(C)Nc1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
c1cc2c(cc1-c1csc(N3CCCCC3)n1)OCCO2,test_scaffolds
Cc1nc(-c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)cs1,test_scaffolds
COc1ccc(CCn2c(C)cc(-c3csc(C)n3)c2C)cc1,test_scaffolds
COCC(C)Nc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
COCC(C)Nc1nc(-c2ccc(F)c(F)c2)c(C)s1,test_scaffolds
O=C(CSc1nnc(-c2cccs2)n1C1CC1)N1CCCCC1,test_scaffolds
COc1ccc(Br)cc1Cn1nnc2ccccc2c1=O,test_scaffolds
O=C(COc1ccccc1Cc1ccccc1)NCc1cccnc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nncs2)c1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nc(C)cs2)c1C,test_scaffolds
O=C(CC1OC(=O)c2ccccc21)Nc1nc2ccccc2s1,test_scaffolds
CN(Cc1ccccc1F)C(=O)COc1ccc2ccc(=O)oc2c1,test_scaffolds
Cc1ccccc1CNC(=O)COc1ccc2ccc(=O)oc2c1,test_scaffolds
O=C(CCc1ccco1)Nc1nc2ccccc2s1,test_scaffolds
CC(=O)NC(CC(=O)Nc1nc2ccccc2s1)c1ccccc1,test_scaffolds
O=C(COc1ccc2ccc(=O)oc2c1)NCc1ccccc1F,test_scaffolds
CCOc1ccc2nc(NC(=O)CCc3ccco3)sc2c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)cc1,test_scaffolds
N#Cc1cccc(OCC(=O)c2cccc(N3CCCC3=O)c2)c1,test_scaffolds
Cc1ccccc1OCCC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(C(N)=O)cc2)c2ccccc2n1,test_scaffolds
CNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
NS(=O)(=O)c1ccc(OCCSc2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1,test_scaffolds
O=C(NCc1ccccc1Cl)c1cc(-c2ccccc2)n[nH]1,test_scaffolds
COc1ccccc1CNC(=O)c1cc(-c2ccccc2)n[nH]1,test_scaffolds
Cc1ccc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)cc1,test_scaffolds
COc1cccc(CNC(=O)c2cc(-c3ccccc3)n[nH]2)c1,test_scaffolds
Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCC3)cc2)ccc1F,test_scaffolds
N#CC1(NC(=O)Cn2cc(Br)ccc2=O)CCCC1,test_scaffolds
NC(=O)NCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COc1cc(OC)c(OC)cc1CNC(=O)c1cc2c(s1)CCC2,test_scaffolds
CCSc1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
O=C(Nc1ccccc1)C1Cc2cc(Cl)ccc2O1,test_scaffolds
CNc1nc(-c2ccc(OC)c(OC)c2)cs1,test_scaffolds
CC(C(=O)NC1CCCC1)n1cc(Br)ccc1=O,test_scaffolds
NS(=O)(=O)c1ccc(CCNc2ncccn2)cc1,test_scaffolds
O=C(CCc1cccs1)N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1ccc(CN2CC(C(=O)NCc3cccs3)CC2=O)cc1,test_scaffolds
O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)CN1Cc1ccco1,test_scaffolds
O=C(CCNC(=O)c1ccco1)NCC1CCCO1,test_scaffolds
O=S1(=O)CCN2C(=N1)Oc1ccc(Cl)cc12,test_scaffolds
CCS(=O)(=O)c1ccc2c(c1)N1CCS(=O)(=O)N=C1O2,test_scaffolds
CCCNc1nnc(SCc2cscn2)s1,test_scaffolds
CN(C)c1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(N(C)C)n2)cc1,test_scaffolds
CCc1ccc(CN(Cc2cccnc2)C(=O)c2c(C)noc2C)cc1,test_scaffolds
CC(C)C(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
O=C(Cn1ccccc1=O)Nc1cccc(C=Cc2ccccn2)c1,test_scaffolds
CC(=O)NCc1ccc(-c2csc(N(C)C)n2)cc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2cc(C)nc3ccccc23)c1,test_scaffolds
O=C(Cc1ccc2c(c1)CCC2)Nc1cccc(-n2cnnn2)c1,test_scaffolds
CSc1ncccc1C(=O)Nc1ccnn1C(C)c1ccncc1,test_scaffolds
CC(NC(=O)CCNS(=O)(=O)c1cccs1)c1ccncc1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
Cc1nc(CSc2nnc(C)n2-c2ccccc2C)cs1,test_scaffolds
CC1CCN(C(=O)Nc2ccc3c(c2)OCCO3)CC1,test_scaffolds
CC1(C(=O)OCC(=O)NC2CCCCC2)CC1(Cl)Cl,test_scaffolds
CNC(=O)c1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(C(=O)N(C)C)cc2)c2ccccc2n1,test_scaffolds
CC(NC(=O)NCc1ccccc1)c1ccc(F)c(F)c1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2cccc(S(N)(=O)=O)c2)c1,test_scaffolds
COC(=O)c1cc(OC(=O)c2ccncc2)cc(C(=O)OC)c1,test_scaffolds
Cc1nnc(COC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)o1,test_scaffolds
CNc1nc(-c2ccc(NC(C)=O)cc2F)cs1,test_scaffolds
Cc1nn(CC(=O)NC2C3CC4CC(C3)CC2C4)c(=O)c(C#N)c1C,test_scaffolds
CSc1ccccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
Cc1ccc(NC(=O)NC2CCCCC2)cc1S(=O)(=O)N(C)C,test_scaffolds
O=C(CSc1n[nH]c(=O)n1C1CC1)NC1CCCC1,test_scaffolds
CC(C)Nc1nnc(SCc2nnc(-c3ccccc3)o2)s1,test_scaffolds
O=C(C1CC(=O)N(C2CCCC2)C1)N1CCN(c2ncccn2)CC1,test_scaffolds
CCC(C)(C)NC(=O)c1cc(C)nc2ccccc12,test_scaffolds
CC1CCCN(C(=O)COc2ncnc3sccc23)C1,test_scaffolds
O=C(Cc1ccsc1)NCC1COc2ccccc2C1,test_scaffolds
COC(=O)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1OC,test_scaffolds
CC(=O)N1CC(C(=O)N2CCc3ccccc32)Oc2ccccc21,test_scaffolds
O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc2ncsc2c1,test_scaffolds
CCc1cc2c(COC(=O)c3ccccn3)cc(=O)oc2cc1O,test_scaffolds
C=CCN1C(=O)c2ccccc2NC1c1cc(Br)cs1,test_scaffolds
Cc1cc(C)nc(SCC(=O)OCC(=O)NC2CCCCC2)n1,test_scaffolds
c1ccc2c(-c3nnc(SCC4CCCO4)n3C3CC3)c[nH]c2c1,test_scaffolds
O=C(COc1ccccc1Cl)OCc1nnc(-c2ccccc2)o1,test_scaffolds
CCC(NC(=O)Cc1ccccc1F)c1ccc(C)cc1,test_scaffolds
Cc1cccc(OCC(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)c1,test_scaffolds
CCCNc1nnc(SCc2nnc(-c3ccccc3)o2)s1,test_scaffolds
COc1ccccc1CCNC(=O)C1COc2ccccc2O1,test_scaffolds
Cc1ccnc2nc(C(=O)Oc3cc(Cl)ccc3Cl)nn12,test_scaffolds
CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CCCCC2)c1,test_scaffolds
CC(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1,test_scaffolds
Cc1cc(C)c(-c2csc(NC(=O)c3ccc(=O)[nH]c3)n2)c(C)c1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2cccc(C#N)c2)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2cc(F)cc(F)c2)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(C(=O)Oc2ccc(NC(C)=O)cc2)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)C2CCCCC2)cc1,test_scaffolds
COc1cc(C(=O)Oc2ccc(NC(C)=O)cc2)cc(OC)c1OC,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccc(C#N)cc2)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccc(F)cc2F)cc1,test_scaffolds
O=C(NCCc1cccs1)c1ccc(S(=O)(=O)C(F)F)cc1,test_scaffolds
O=C(NCCc1cccs1)c1cccc(OC(F)F)c1,test_scaffolds
O=C(CSc1nnc(-c2cccnc2)n1C1CC1)N1CCCCC1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)COc2cccc(C)c2)cc1,test_scaffolds
CCCCc1nnc(NC(=O)c2cc(F)cc(F)c2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(OC)cc2)s1,test_scaffolds
CCCCc1nnc(NC(=O)COc2ccccc2C)s1,test_scaffolds
CCCCc1nnc(NC(=O)COc2cccc(C)c2)s1,test_scaffolds
CCCCc1nnc(NC(=O)COc2ccccc2F)s1,test_scaffolds
CCCCc1nnc(NC(=O)COc2ccccc2C#N)s1,test_scaffolds
Cc1cnc(NC(=O)c2ccc3ccccc3c2)s1,test_scaffolds
CC(C)C(C)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)NC1CCCCCC1,test_scaffolds
COc1ccc(NC(=O)c2ccccc2N2CCCC2=O)cc1Cl,test_scaffolds
CCc1nnc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)s1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)NCc1ccccc1F,test_scaffolds
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cc2ccccc2[nH]1,test_scaffolds
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CC1,test_scaffolds
Cc1occc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,test_scaffolds
CN(C)C(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
c1ccc(-n2nnnc2N2CCCC2c2ccc3c(c2)OCCO3)cc1,test_scaffolds
O=c1cc(CSc2ncnc3sccc23)nc2ccccn12,test_scaffolds
O=C(Cc1ccc(F)cc1)NC1CCSc2ccccc21,test_scaffolds
CC(Oc1ccccc1)C(=O)NC1CCSc2ccccc21,test_scaffolds
COc1cccc(CC(=O)NC2CCSc3ccccc32)c1,test_scaffolds
CC(Oc1ccc(Cl)cc1)C(=O)NC1CCSc2ccccc21,test_scaffolds
N#Cc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1,test_scaffolds
CCOC(=O)c1sc2ncnc(NCc3ccncc3)c2c1C,test_scaffolds
CCC(C)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1F,test_scaffolds
COc1ccccc1C(=O)NCC(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
Cc1cc(NCCc2c[nH]c3ccccc23)n2ncnc2n1,test_scaffolds
Cc1csc(SC(C)C(=O)Nc2sccc2C(N)=O)n1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)C(C)Oc2ccc(F)c(F)c2)c1C,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)OCc2cc(C)on2)cc1,test_scaffolds
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)Cc1cccs1,test_scaffolds
CCOC(=O)c1[nH]c(C)c(C(=O)OCc2cc(C)on2)c1C,test_scaffolds
Cc1cc(COC(=O)c2ccccc2NC(=O)c2ccco2)no1,test_scaffolds
Cc1cc(COC(=O)C(O)(c2ccccc2)c2ccccc2)no1,test_scaffolds
CNC(=O)C1CN(C(=O)CCc2ccccc2)c2ccccc2O1,test_scaffolds
CNC(=O)C1CN(C(=O)c2cc3ccccc3o2)c2ccccc2O1,test_scaffolds
O=C(CSc1ccc(F)cc1F)c1ccc(N2CCCC2=O)cc1,test_scaffolds
CC1c2ccsc2CCN1C(=O)Cc1c[nH]c2ccccc12,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccccc1,test_scaffolds
COc1cccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1,test_scaffolds
CC(C)c1ccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc2c(c1)OCO2,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(C#N)cc1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)CC1CC2CCC1C2,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1C,test_scaffolds
Cc1ccccc1OCC(=O)N(C)Cc1cnn(-c2ccccc2)c1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(F)c(F)c1,test_scaffolds
Cc1ccc(OCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1C,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)COc1ccccc1C#N,test_scaffolds
Cc1cccc(OCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)COc1cccc(F)c1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)COc1ccc(C#N)cc1,test_scaffolds
Cc1cc(CSc2ncnc3sccc23)no1,test_scaffolds
COCc1ccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cccc(C#N)c1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)CCC(=O)c1ccccc1,test_scaffolds
Cc1cccc(OCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1C,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cc(F)cc(F)c1,test_scaffolds
CCCn1c(SCC(=O)c2cc(C)sc2C)n[nH]c1=O,test_scaffolds
Cc1cccc(C)c1OCC(=O)N(C)Cc1cnn(-c2ccccc2)c1,test_scaffolds
Cc1cc(COC(=O)c2ccc(N3CCCC3=O)cc2)no1,test_scaffolds
Cc1cc(CSc2nc(C3CC3)n(-c3ccccc3)n2)no1,test_scaffolds
O=C(CSc1ccc2c(c1)OCCO2)NCCc1cccs1,test_scaffolds
Cc1cc(COC(=O)c2ccc3nccnc3c2)no1,test_scaffolds
Cc1cc(COC(=O)c2nc(-c3ccccc3)oc2C)no1,test_scaffolds
Cc1nc(SCc2cc(C)on2)c2c(C)c(C)sc2n1,test_scaffolds
C=CCNc1nnc(SC(C)c2nnc(-c3ccccc3)o2)s1,test_scaffolds
COC(=O)c1ccc(OC(=O)c2cccc(NC(C)=O)c2)cc1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)COc1ccc(F)cc1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccccc1F,test_scaffolds
C=CCNc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
CCOc1ccc(-c2csc(NCCOC)n2)cc1,test_scaffolds
COCCNc1nc(-c2ccc(OC)cc2)c(C)s1,test_scaffolds
COCCNc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COCCNc1nc(-c2ccc(F)cc2)c(C)s1,test_scaffolds
COCCNc1nc(-c2ccc(C)c(C)c2)cs1,test_scaffolds
COCCNc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
COCCNc1nc(-c2cc(C)ccc2C)cs1,test_scaffolds
COCCNc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
COCCNc1nc(-c2ccc(NC(C)=O)cc2)cs1,test_scaffolds
COCCNc1nc(-c2ccc(OC)c(Br)c2)cs1,test_scaffolds
COc1ccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1F,test_scaffolds
CCc1ccc(-c2csc(NCCOC)n2)cc1,test_scaffolds
COCCNc1nc(-c2ccc(OC(F)F)cc2)cs1,test_scaffolds
COCCNc1nc(-c2cccc(Br)c2)cs1,test_scaffolds
COCCNc1nc(-c2ccccc2F)cs1,test_scaffolds
COCCNc1nc(-c2cc(OC)ccc2OC)cs1,test_scaffolds
COCCNc1nc(-c2ccccc2Br)cs1,test_scaffolds
COCCNc1nc(-c2ccccc2OC)cs1,test_scaffolds
COCCNc1nc(-c2ccc(OC)c(OC)c2)cs1,test_scaffolds
COCCNc1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
COCCNc1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
COCCNc1nc(-c2ccc(OC)cc2OC)cs1,test_scaffolds
CCNc1nc(-c2cc(OC)ccc2OC)cs1,test_scaffolds
CCNc1nc(-c2ccc(OC)c(OC)c2)cs1,test_scaffolds
CCCNc1nc(-c2ccc(NC(C)=O)cc2)cs1,test_scaffolds
CCCNc1nc(-c2ccc(NC(=O)CC)cc2)cs1,test_scaffolds
CCCNc1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
CCCNc1nc(-c2ccc(OC)cc2OC)cs1,test_scaffolds
COc1ccc(-c2csc(NCC(C)C)n2)cc1OC,test_scaffolds
CNc1nc(-c2cc(C)n(Cc3ccc4c(c3)OCO4)c2C)cs1,test_scaffolds
CNc1nc(-c2ccc(OC)c(Br)c2)cs1,test_scaffolds
COc1ccc(-c2csc(NC(C)(C)C)n2)cc1OC,test_scaffolds
CCC(=O)Nc1ccc(-c2csc(N(C)C)n2)cc1,test_scaffolds
N#CCCn1cc(-c2csc(-c3ccccn3)n2)c2ccccc21,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)cc1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)Cc2ccc(OC)cc2)cc1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)Cc2cccc(OC)c2)cc1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)Cc2ccccc2F)cc1,test_scaffolds
O=C(NCc1ccccn1)c1sc2cc(F)ccc2c1Cl,test_scaffolds
Cc1c(C(=O)NCc2ccccn2)sc2ccccc12,test_scaffolds
Cc1nc(-c2ccsc2)sc1C(=O)NCc1ccccn1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)Cc2ccc(C)cc2)cc1,test_scaffolds
COc1ccc(NC(=O)c2ccc(C(C)=O)s2)cn1,test_scaffolds
CNc1nnc(SC(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)s1,test_scaffolds
CCC1CCCCN1C(=O)COc1ccc(C#N)cc1Cl,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(C#N)cc1Cl,test_scaffolds
CC1CCN(C(=O)COc2ccc(C#N)cc2Cl)CC1,test_scaffolds
N#Cc1ccc(OCC(=O)N2CCCCC2)c(Cl)c1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C#N)cc2Cl)c1C,test_scaffolds
COc1ccc(C(=O)OC(C)C(=O)Nc2cc(C)on2)c(F)c1,test_scaffolds
N#Cc1ccc(OCC(=O)NCc2cccs2)c(Cl)c1,test_scaffolds
CC1CCCCN1C(=O)COc1ccc(C#N)cc1Cl,test_scaffolds
N#Cc1ccc(OCC(=O)N2CCCC(C(N)=O)C2)c(Cl)c1,test_scaffolds
CC(Sc1nncn1C)C(=O)NCCc1ccccc1,test_scaffolds
COc1ccc(CCNC(=O)C(C)Sc2nncn2C)cc1,test_scaffolds
Cc1occc1C(=O)OCc1cc(-c2cccs2)on1,test_scaffolds
CCOC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
O=c1c2ccccc2nc(SCCO)n1C1CC1,test_scaffolds
COC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CC(C)(C)C(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
N#CCCSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CC(C)NC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
COCCNC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CN(CCC#N)C(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CC(C)(C)NC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CCCCNC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CNC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CC(C)CNC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CCC(CC)NC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CN(C)C(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CCCNC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
COC(=O)CNC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CC(C)C(C)NC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
N#CCCCSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CC(Sc1nc2ccccc2c(=O)n1C1CC1)C(N)=O,test_scaffolds
CC(C#N)Sc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
N#CCCNC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CCNC(=O)C(C)Sc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CC(C)NC(=O)C(C)Sc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
N#Cc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)CCC2,test_scaffolds
CCC(C)(C)NC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
N#Cc1c2n(c(=O)n(CC(=O)N3CCCCC3)c1=O)CCC2,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccccc2SC(F)F)no1,test_scaffolds
CC(OC(=O)Cc1noc2ccccc12)C(=O)NC1CC1,test_scaffolds
O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1CCCCCC1,test_scaffolds
O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1CCc2ccccc2C1,test_scaffolds
O=C(NCCNC(=O)c1cccc2ccccc12)c1cnccn1,test_scaffolds
Cc1ccc(C(=O)NCCCNC(=O)c2ccc(C)c(C)c2)cn1,test_scaffolds
CCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCCCCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCCC(C)NC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2ccccc2C)CC1=O,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2ccc(OC)cc2)CC1=O,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2ccccc2OC)CC1=O,test_scaffolds
Cc1cccc(C)c1NC(=O)C1CC(=O)N(c2cccc(Cl)c2)C1,test_scaffolds
Cc1ccc(C)c(N2CC(C(=O)Nc3ccccc3)CC2=O)c1,test_scaffolds
Cc1ccc(C)c(N2CC(C(=O)Nc3ccccc3C)CC2=O)c1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2c(C)cccc2C)CC1=O,test_scaffolds
CCc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2OC)C1,test_scaffolds
CCc1ccc(NC(=O)C2CC(=O)N(c3ccccc3OC)C2)cc1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)c1,test_scaffolds
Cc1cc(C)cc(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)c1,test_scaffolds
Cc1cc(C)cc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)c1,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(c3cc(C)cc(C)c3)C2)c1,test_scaffolds
Cc1cc(C)cc(N2CC(C(=O)Nc3ccccc3)CC2=O)c1,test_scaffolds
O=C(CSc1nc2ccccc2[nH]1)NCc1ccccc1F,test_scaffolds
CN(CC(=O)NC(C)(C)C)C(=O)CSc1nc2ccccc2o1,test_scaffolds
CCCNC(=O)CNC(=O)CSc1nc2ccccc2o1,test_scaffolds
NC(=O)CNC(=O)CSc1nc2ccccc2o1,test_scaffolds
CCC(C)(C)NC(=O)CSc1nc2ccccc2o1,test_scaffolds
Cc1ccc(CN2C(=O)c3ccccc3NC2c2ccc(C)o2)cc1,test_scaffolds
Cc1ccc(CN2C(=O)c3ccccc3NC2c2ccco2)cc1,test_scaffolds
Cc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)o1,test_scaffolds
O=C1c2ccccc2NC(c2ccco2)N1Cc1ccccc1,test_scaffolds
O=C1c2ccccc2NC(c2cccs2)N1Cc1ccccc1,test_scaffolds
O=C1c2ccccc2NC(c2cccnc2)N1CCc1ccccc1,test_scaffolds
CC(NC(=O)COC(=O)c1c(F)cccc1Cl)c1ccco1,test_scaffolds
NS(=O)(=O)c1ccc(OCCSc2ccccc2)cc1,test_scaffolds
COc1ccccc1OCC(=O)NC(C)c1cc2ccccc2o1,test_scaffolds
CCC(C)N1C(=O)c2ccccc2NC1c1ccc(C)s1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2cccc(F)c2)c1C,test_scaffolds
CCC(C)N1C(=O)c2ccccc2NC1c1cccs1,test_scaffolds
CCC(C)N1C(=O)c2ccccc2NC1c1cccnc1,test_scaffolds
Cc1ccc(C2Nc3ccccc3C(=O)N2C2CC2)s1,test_scaffolds
Cc1ccsc1C1Nc2ccccc2C(=O)N1C1CC1,test_scaffolds
O=C1c2ccccc2NC(c2cc(Br)cs2)N1C1CC1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)COC(=O)c2sccc2C)c1,test_scaffolds
CNC(=O)c1cccc(NC(=O)COC(=O)c2sccc2C)c1,test_scaffolds
O=C1c2ccccc2NC(c2ccccn2)N1C1CC1,test_scaffolds
O=C1c2ccccc2NC(c2cccs2)N1C1CC1,test_scaffolds
CCCN1C(=O)c2ccccc2NC1c1ccc(C)s1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)COC(=O)c2ccc(C)s2)c1,test_scaffolds
CCCN1C(=O)c2ccccc2NC1c1cccs1,test_scaffolds
CCCN1C(=O)c2ccccc2NC1c1cccnc1,test_scaffolds
N#Cc1cccc(Cn2nnc3ccccc3c2=O)c1,test_scaffolds
CCOc1ccccc1Cn1nnc2ccccc2c1=O,test_scaffolds
Cc1cccc(Cn2nnc3ccccc3c2=O)c1,test_scaffolds
O=C(NCc1ccccn1)c1ccc2c(c1)CCC2,test_scaffolds
Cc1cccc(C)c1NC(=O)CN(C)C(=O)COc1ccccc1F,test_scaffolds
NC(=O)C1CCCCN1C(=O)COc1ccccc1F,test_scaffolds
Cc1cccc(OCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)c1,test_scaffolds
CCc1ccccc1NC(=O)CNC(=O)COc1ccc(C#N)cc1,test_scaffolds
CC(NC(=O)COc1ccc(C#N)cc1)c1cc2ccccc2o1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2cccc(Cl)c2)c1C,test_scaffolds
Clc1ccc(OCc2nnc(-c3ccco3)o2)c(Cl)c1,test_scaffolds
CC(=O)Nc1ccccc1OCCOc1ccccc1,test_scaffolds
CC(=O)Nc1ccccc1OCCOc1ccccc1C,test_scaffolds
CC(=O)Nc1ccccc1OCCOc1ccccc1Cl,test_scaffolds
Cc1cccc(-c2nnc(COC(=O)COc3ccccc3)o2)c1,test_scaffolds
CC(Oc1ccccc1C(=O)Nc1ccccc1)C(=O)N1CCCC1,test_scaffolds
CCCn1nnnc1CSc1nc2ccc(OCC)cc2[nH]1,test_scaffolds
Cc1cccc(N2CCN(C(=O)CSc3n[nH]c(N)n3)CC2)c1C,test_scaffolds
Nc1nc(SCC(=O)NCCOc2ccc(Cl)cc2)n[nH]1,test_scaffolds
Cc1cccc2c(=O)[nH]c(CSc3n[nH]c(N)n3)nc12,test_scaffolds
Cc1ccsc1CN(C)C(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1ccsc1CN(C)C(=O)CNC(=O)COc1ccccc1,test_scaffolds
Cc1ccsc1CN(C)C(=O)CCCn1c(=O)oc2ccccc21,test_scaffolds
O=C(NCc1nnc2ccccn12)c1cccc(Oc2ccccc2)c1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)NCc1nnc2ccccn12,test_scaffolds
COc1ccc(-c2noc(CSc3nccn3C)n2)cc1,test_scaffolds
CCOC(=O)C1=C(CSc2nc3ccccc3n2C)NC(=O)NC1,test_scaffolds
N#Cc1ccsc1NC(=O)CSc1nnc(C2CC2)n1C1CC1,test_scaffolds
O=C(Nc1ccccc1)C1CCN(c2ncccn2)CC1,test_scaffolds
CC(NC(=O)CC1Oc2ccccc2NC1=O)c1ccccc1,test_scaffolds
CC(NC(=O)CNC(=O)CNC(=O)c1ccco1)c1ccccc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCc1ccco1,test_scaffolds
O=C(CN1C(=O)CCOc2ccccc21)NCc1ccco1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cn1,test_scaffolds
Cc1ccnn1-c1ccc(C(=O)N2CCCCCC2)cc1,test_scaffolds
O=C(CCc1nc(-c2ccc(F)cc2)no1)N1CCCCCC1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
O=C(CCn1ccc2ccccc21)N1CCN(c2ccccc2)CC1,test_scaffolds
CC(NS(=O)(=O)c1cccc(Cl)c1)C(=O)Nc1ccccc1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccccc2)cc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(Br)cc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cccc(Br)c1,test_scaffolds
Cc1cccc(NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(C)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)c2c(CC)noc2C)cc1,test_scaffolds
O=C(CNC(=O)CNC(=O)c1ccco1)NCc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccc(F)cc2)cc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cccc(Cl)c1,test_scaffolds
O=C(Cc1csc(N2CCCC2=O)n1)Nc1ccc2c(c1)OCO2,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1ccccc1,test_scaffolds
Cc1nc(COc2ccc(C(=O)Nc3ccccc3)cc2)cs1,test_scaffolds
CCOc1ccc(NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)cc1,test_scaffolds
Cc1ccc(NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)cc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1nccs1,test_scaffolds
COc1ccc(CNC(=O)CNC(=O)c2ccco2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)Cc1c(C)nn(-c2ccccc2)c1C,test_scaffolds
CCOc1ccccc1NC(=O)Cc1c(C)nn(-c2ccccc2)c1C,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1cccc(C#N)c1,test_scaffolds
Cc1nc(COc2ccc(C(=O)Nc3cccc(C#N)c3)cc2)cs1,test_scaffolds
Cc1cc(NC(=O)CSc2ccc(F)cc2F)no1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(F)cc2)cc1F,test_scaffolds
CCc1nnc(NC(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)s1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(C)cc2)cc1F,test_scaffolds
O=C(CNC(=O)c1ccco1)NCc1ccccc1F,test_scaffolds
COc1cccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c1,test_scaffolds
COc1ccc(C)cc1CCNC(=O)C1COc2ccccc2O1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)C1CCC1,test_scaffolds
N#Cc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)C2CCCCC2)c1C,test_scaffolds
O=C(NCCc1cccc(F)c1)C1COc2ccccc2O1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1OCC,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3C)C2)cc1,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3C)C2)c1,test_scaffolds
COc1ccccc1NC(=O)C1CC(=O)N(c2ccc(C)cc2C)C1,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(c3ccccc3Cl)C2)c1,test_scaffolds
Cc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2Cl)C1,test_scaffolds
COc1ccccc1OC(=O)C1CC(=O)N(C(C)c2ccccc2)C1,test_scaffolds
Cn1cnnc1SCC(=O)NCCSc1ccc(Cl)cc1,test_scaffolds
Cc1cc(C(=O)Cn2cnc3sccc3c2=O)c(C)s1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1cccc(F)c1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1cccc(F)c1,test_scaffolds
Cc1nc(COc2ccc(C(=O)Nc3cccc(F)c3)cc2)cs1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(C)c(Cl)c1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1ccc(Cl)cc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(Cl)cc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(C(=O)OC)cc1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(C)cc1C,test_scaffolds
CC(Oc1ccccc1)C(=O)OCc1nc2ccsc2c(=O)[nH]1,test_scaffolds
CCC(C)NC(=O)COc1cc(C)nc2ccc(OC)cc12,test_scaffolds
O=C(Nc1ccc(F)cc1)c1ccc(Cl)cc1N1CCCC1=O,test_scaffolds
O=C(Nc1ccc(F)cc1)C1Cc2ccccc2O1,test_scaffolds
N#Cc1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
NC(=O)N1CCCC(C(=O)NCc2ccccc2)C1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(S(C)(=O)=O)c2)c2ccccc2n1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(C)cc1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(Cl)cc2N2CCCC2=O)cc1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cccc(S(C)(=O)=O)c1,test_scaffolds
COc1ccc(NC(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(Cl)c1,test_scaffolds
O=C(Nc1cccc(Cl)c1)c1ccc(Cl)cc1N1CCCC1=O,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1cccc(S(C)(=O)=O)c1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(F)c1,test_scaffolds
O=C(Nc1cccc(F)c1)C1Cc2ccccc2O1,test_scaffolds
Cc1c(C(=O)Nc2cccc(S(N)(=O)=O)c2)sc2ccccc12,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(Cl)cc1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1N1CCCC1=O,test_scaffolds
Oc1ccc(-n2nnnc2SCc2cc(-c3ccco3)on2)cc1,test_scaffolds
O=C(Nc1ccc(OC(F)F)cc1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1F,test_scaffolds
O=C(Nc1ccccc1F)C1Cc2ccccc2O1,test_scaffolds
O=C(c1ccsc1)N1CCc2sccc2C1c1cccs1,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc(OC(F)(F)F)cc1,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
CN(C)S(=O)(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
COc1ccc(CNC(=O)CCc2nc(-c3cccs3)no2)cc1,test_scaffolds
COc1ccc(CNC(=O)C2CCCN(C(N)=O)C2)cc1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cc(F)ccc1C,test_scaffolds
Cc1ccc(F)cc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
COc1ccc(Cl)cc1CC(=O)NC1CCCC1,test_scaffolds
COc1ccc(CC(=O)NC2CCCC2)c(OC)c1OC,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(F)cc1F,test_scaffolds
O=C(Nc1ccc(F)cc1F)C1Cc2ccccc2O1,test_scaffolds
CC(=O)c1cccc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
NC(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1,test_scaffolds
COc1ccc(C2CC(=O)Oc3cc(O)ccc32)cc1,test_scaffolds
O=C(CCc1nc(-c2cccs2)no1)NCc1cccc(Cl)c1,test_scaffolds
O=C(NC1CC1)c1ccc(-c2ccccc2Cl)o1,test_scaffolds
O=C(CCc1nc(-c2cccs2)no1)NC1CC1,test_scaffolds
COc1ccc(-c2nc(C(=O)NC3CC3)cs2)cc1OC,test_scaffolds
Cc1ccc2c(CC(=O)NCC(=O)NCc3ccco3)coc2c1C,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(C)c(F)c1,test_scaffolds
Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)n1C(C)C,test_scaffolds
COc1cccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1,test_scaffolds
COc1ccc(CNC(=O)c2cc(C(C)=O)c[nH]2)cc1OC,test_scaffolds
COc1ccc(Cl)cc1CC(=O)NCc1ccc(OC)c(OC)c1,test_scaffolds
O=C(c1ccncc1)N1CCN(c2ccccc2Cl)CC1,test_scaffolds
O=C1CCC(C(=O)N2CCN(c3ccccc3Cl)CC2)N1,test_scaffolds
N#Cc1cccc(NC(=O)c2ccc(Cl)cc2N2CCCC2=O)c1,test_scaffolds
N#Cc1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
COc1ccccc1CNC(=O)C1CCCN(C(N)=O)C1,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc2c(c1)CCC2,test_scaffolds
O=C(Nc1ccc2c(c1)CCC2)C1Cc2ccccc2O1,test_scaffolds
COc1ccc(Cl)cc1CC(=O)NCc1ccccc1F,test_scaffolds
COc1cccc(CNC(=O)c2sc(-c3ccsc3)nc2C)c1,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2ccccc2C)c1,test_scaffolds
C=CCOc1ccc(CN(C)C(=O)c2cc(C(C)=O)c[nH]2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)Cn2c(C)cc3ccccc32)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NC(C)c2cccc(Cl)c2)c1,test_scaffolds
Cc1ccccc1CNC(=O)CCc1nc(-c2cccs2)no1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NC(C)c2ccc(Br)cc2)c1,test_scaffolds
CC1CN(S(=O)(=O)c2ccc(C(=O)NC3CC3)cc2)CC(C)O1,test_scaffolds
Cc1ccnc2nc(C(=O)Oc3ccc(Cl)c(Cl)c3)nn12,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(F)c2)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2Cl)cc1,test_scaffolds
Cc1ccc(OC(=O)c2nc3nccc(C)n3n2)cc1C,test_scaffolds
O=C(Nc1ccc(F)cc1)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
O=C(COC(=O)c1cc2c(s1)CCC2)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
COc1ccc(CC(=O)NCc2ccccc2C)cc1,test_scaffolds
CCOc1ccc(NC(=O)CCc2c(C)noc2C)cc1OC,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(S(C)(=O)=O)cc1,test_scaffolds
Cc1cc(C(=O)CCC(=O)NCc2ccccc2C)c(C)s1,test_scaffolds
O=C(CNS(=O)(=O)Cc1ccccc1)NCc1ccccc1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1cccc(Cl)c1Cl,test_scaffolds
Cc1ccccc1CNC(=O)Cc1c[nH]c2ccccc12,test_scaffolds
COc1ccc(CC(=O)NCc2ccccc2C)cc1OC,test_scaffolds
COC(=O)c1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
O=C1CSc2ccc(C(=O)Nc3nc4ccccc4[nH]3)cc2N1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCC(C)CC2)cc1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(C#N)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(F)cc(F)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(C(F)(F)F)cc2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(C(F)(F)F)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(OC(F)F)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(C#N)cc2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(CC)cc2)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccc(Cl)cc2C)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccc(OC)cc2)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccccc2Cl)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2cccc(C)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2cc(C)cc(C)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccccc2OC)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2cc(C)ccc2C)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccc(C)c(C)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccccc2F)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccc(Cl)c(C)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccccc2C#N)s1,test_scaffolds
O=C(Cn1cnc2sccc2c1=O)Nc1nccs1,test_scaffolds
c1nc(N2CCCC2c2ccc3c(c2)OCCO3)c2ccsc2n1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCCO2)C1CC=CCC1,test_scaffolds
O=C1CCCCCN1CCCNc1ncnc2sccc12,test_scaffolds
c1ccn2c(Sc3ncnc4sccc34)nnc2c1,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1,test_scaffolds
Cc1nc(NCc2cccs2)c2c3c(sc2n1)CCC3,test_scaffolds
c1csc(CNc2ncnc3sc4c(c23)CCC4)c1,test_scaffolds
Cc1ccc(Cl)cc1N1CCN(c2ncccn2)CC1,test_scaffolds
O=C(COc1c(F)c(F)cc(F)c1F)c1ccc[nH]1,test_scaffolds
COC(=O)c1cc(CNc2ncccn2)ccc1OC,test_scaffolds
Cc1sc2ncnc(N3CCCC3C(N)=O)c2c1C,test_scaffolds
COc1ccccc1OCCNc1nnnn1-c1ccccc1,test_scaffolds
O=C1CN(c2nc(-c3cccnc3)nc3ccccc23)CCN1,test_scaffolds
CCN(CC(=O)Nc1cccc(OC)c1)c1ncnc2sccc12,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)N1CC=C(c2ccccc2)CC1,test_scaffolds
Cc1ccc(CNc2nc(-c3cccnc3)nc3ccccc23)n1C,test_scaffolds
c1csc(-c2nnn(-c3ncnc4sccc34)n2)c1,test_scaffolds
O=C1CN(C(=O)Cn2c(=O)oc3ccccc32)c2ccccc2N1,test_scaffolds
Cc1cc(C(=O)NCc2cccs2)c(C)s1,test_scaffolds
O=C(NCc1ccco1)C1Cc2cc(Cl)ccc2O1,test_scaffolds
CCOc1ccccc1OCCC(=O)Nc1c(C)cc(C)cc1C,test_scaffolds
CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NCc1ccncc1,test_scaffolds
CC1CCc2c(sc(NC(=O)c3ccc(=O)[nH]c3)c2C(N)=O)C1,test_scaffolds
Cc1cnc(NC(=O)CCc2c(C)noc2C)s1,test_scaffolds
O=C(NCCc1ccccc1)c1ccc2c(c1)OCCCO2,test_scaffolds
COc1ccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1F,test_scaffolds
Cc1cccc(NC(=O)c2ccccc2NC(=O)Cn2cnnn2)c1,test_scaffolds
CCCc1nnc(NC(=O)Cc2c(C)nc3ccccc3c2C)s1,test_scaffolds
Cc1ccc(Cn2nccc2NC(=O)c2oc3ccccc3c2C)o1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)N1CCCC1c1cccs1,test_scaffolds
CC(=O)Nc1nc(-c2cc(C)n(CCc3ccccc3)c2C)cs1,test_scaffolds
COCCNC(=O)CSc1nnc(C2CC2)o1,test_scaffolds
O=C(Cn1cnc2sccc2c1=O)NCc1nnc2ccccn12,test_scaffolds
O=C(Nc1nc(-c2ccccn2)cs1)c1cnc2ccccc2n1,test_scaffolds
O=C(NC1CCSc2ccccc21)c1cccc2cccnc12,test_scaffolds
CC(NC(=O)CCC(=O)c1ccc2c(c1)CCCC2)c1cccnc1,test_scaffolds
COc1ccc2cc(C(=O)Nc3ncc(C)s3)ccc2c1,test_scaffolds
Cc1noc(C)c1CC(=O)NCCc1ccc2c(c1)OCCO2,test_scaffolds
CC(NC(=O)c1cc2c(F)cccc2s1)c1ccccn1,test_scaffolds
CC(=O)Nc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1,test_scaffolds
OC(CNc1nc(C(F)(F)F)nc2ccccc12)c1ccccc1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2cc3cc(F)ccc3s2)cc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(OC)c(S(N)(=O)=O)c1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2sccc2C#N)Oc2ccccc21,test_scaffolds
O=C(Cn1cnnn1)Nc1nc(-c2cccs2)cs1,test_scaffolds
N#Cc1cccc(NC(=O)CSc2n[nH]c(N)n2)c1,test_scaffolds
O=C(NCCc1ccc2c(c1)OCCO2)c1ccccn1,test_scaffolds
COc1ccc2oc(C(=O)OCC(=O)NCC3CCCO3)c(C)c2c1,test_scaffolds
COc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cn1,test_scaffolds
COCCNC(=O)CSc1cc(C)c2ccccc2n1,test_scaffolds
COc1cc(OC)c(OC)cc1CNC(=O)Cc1ccc(C)c(C)c1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2c3c(nc4ccccc24)CCC3)o1,test_scaffolds
CCOc1ccccc1NC(=O)C1=NC=CN2CCS(=O)(=O)N=C12,test_scaffolds
Cc1ccc2oc(C(=O)Nc3cc(C)on3)c(C)c2c1,test_scaffolds
CCn1cnnc1SCC(=O)NCCc1c[nH]c2ccccc12,test_scaffolds
Cc1nc(C)c(C(=O)Nc2nnc(C3CCCO3)s2)s1,test_scaffolds
CC(=O)NCC(c1cccnc1)S(=O)(=O)c1ccc(C)cc1,test_scaffolds
C=CCN1C(=O)C2(OCCCO2)c2c(C)ccc(C)c21,test_scaffolds
C=CCN1C(=O)C2(OCCCO2)c2cc(C)cc(C)c21,test_scaffolds
CC(C)N(C(=O)Cn1nnc(-c2ccsc2)n1)c1ccccc1,test_scaffolds
CN(C(=O)Cn1nnc(-c2ccsc2)n1)c1ccccc1,test_scaffolds
O=C(Cn1nnc(-c2ccsc2)n1)Nc1ccc(F)c(Cl)c1,test_scaffolds
Cc1ccccc1NC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
Cc1ccc(NC(=O)Cn2nnc(-c3ccsc3)n2)c(Cl)c1,test_scaffolds
O=C(Cn1nnc(-c2ccsc2)n1)Nc1ccccc1,test_scaffolds
O=C(Cn1nnc(-c2ccsc2)n1)Nc1cccc(Cl)c1,test_scaffolds
CCc1ccc(NC(=O)Cn2nnc(-c3ccsc3)n2)cc1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
CC(C)c1ccc(NC(=O)Cn2nnc(-c3ccsc3)n2)cc1,test_scaffolds
COc1cccc(NC(=O)Cn2nnc(-c3ccsc3)n2)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
Cc1cccc(C)c1NC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
COc1ccc(OC)c(NC(=O)Cn2nnc(-c3ccsc3)n2)c1,test_scaffolds
O=C(Cn1nnc(-c2ccsc2)n1)Nc1ccccc1Cl,test_scaffolds
Cc1ccc(NC(=O)Cn2nnc(-c3ccsc3)n2)cc1Cl,test_scaffolds
O=C(Cn1nnc(-c2ccsc2)n1)Nc1ccc(F)c(F)c1,test_scaffolds
N#Cc1ccc(Cl)cc1NC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
COc1ccc(NC(=O)Cn2nnc(-c3ccsc3)n2)cc1,test_scaffolds
COc1ccc(CCNC(=O)Cn2nnc(-c3ccsc3)n2)cc1,test_scaffolds
CCOc1ccccc1NC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
COc1ccc(NC(=O)Cn2nnc(-c3ccsc3)n2)cc1Cl,test_scaffolds
N#Cc1cccc(NC(=O)Cn2nnc(-c3ccsc3)n2)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)Cn2nnc(-c3ccsc3)n2)c1,test_scaffolds
CCc1cccc(CC)c1NC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
Cc1ccc(C)c(NC(=O)Cn2nnc(-c3ccsc3)n2)c1,test_scaffolds
Cc1ccc(NC(=O)Cn2nnc(-c3ccsc3)n2)c(C)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)Cn2nnc(-c3ccsc3)n2)cc1,test_scaffolds
O=C(Cn1nnc(-c2ccsc2)n1)Nc1ccc(Cl)cc1,test_scaffolds
O=C(Cn1nnc(-c2ccsc2)n1)NCCc1ccccc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Cn2nnc(-c3ccsc3)n2)cc1,test_scaffolds
CCc1cccc(NC(=O)Cn2nnc(-c3ccsc3)n2)c1,test_scaffolds
O=C(Cn1nnc(-c2ccsc2)n1)NCCc1ccc(F)cc1,test_scaffolds
COc1ccc(NC(=O)Cn2nnc(-c3ccsc3)n2)c(OC)c1,test_scaffolds
O=C(Cn1nnc(-c2ccsc2)n1)Nc1cccc(F)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
O=C(Cn1nnc(-c2ccsc2)n1)Nc1cc(F)ccc1F,test_scaffolds
Cc1ccc(NC(=O)Cn2nnc(-c3ccsc3)n2)cc1F,test_scaffolds
CC(=O)c1ccccc1NC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
Cc1ccc2c(Cn3nnc(-c4ccsc4)n3)cc(=O)oc2c1C,test_scaffolds
N#CC1(NC(=O)Cn2nnc(-c3ccsc3)n2)CCCC1,test_scaffolds
Cc1cc2oc(=O)cc(Cn3nnc(-c4ccsc4)n3)c2cc1C,test_scaffolds
CCc1ccccc1NC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
O=C(Cn1nnc(-c2ccsc2)n1)Nc1cc(Cl)ccc1F,test_scaffolds
Cc1cc(C)c(NC(=O)Cn2nnc(-c3ccsc3)n2)c(Cl)c1,test_scaffolds
COc1ccccc1CCNC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
CC(=O)Nc1ccccc1OCC1CC1(Cl)Cl,test_scaffolds
CC(=O)Nc1ccccc1OCc1cc(-c2ccco2)on1,test_scaffolds
O=C(Cc1noc2ccccc12)Nc1ccc2c(c1)OCO2,test_scaffolds
CC(=O)c1ccc(OC(=O)Cc2noc3ccccc23)cc1,test_scaffolds
Cc1ccc(NC(=O)c2ccccc2N2CCCC2=O)cc1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)Nc1nccs1,test_scaffolds
O=C(Nc1nccs1)c1ccccc1N1CCCC1=O,test_scaffolds
CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Oc1ccccc1,test_scaffolds
O=C(Cc1noc2ccccc12)Oc1ccccc1,test_scaffolds
O=C(COc1ccccc1F)OCc1nnc(-c2ccccc2)o1,test_scaffolds
COc1ccc(C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc1,test_scaffolds
Cc1ccc(NC(=O)C2CCCCC2)cc1S(N)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)CCc2c(C)noc2C)cc1S(N)(=O)=O,test_scaffolds
Nn1c(SCCOc2ccc(Cl)cc2Cl)nnc1C1CC1,test_scaffolds
COc1ccc(OCCSc2nnc(C3CC3)n2N)cc1,test_scaffolds
Nn1c(SCCCC(=O)c2ccc(F)cc2)nnc1C1CC1,test_scaffolds
CCc1ccccc1NC(=O)c1c(CC)noc1C,test_scaffolds
CCc1noc(C)c1C(=O)Nc1nc2c(C)cccc2s1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(F)cc1C,test_scaffolds
Cc1ccc(-n2c(SCc3nnc(C)o3)nc3ccccc32)cc1,test_scaffolds
Cc1ccc(-n2c(SCC(=O)N(C)C)nc3ccccc32)cc1,test_scaffolds
CCn1c(C)cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1C,test_scaffolds
CNC(=O)CSc1nc2ccccc2n1-c1cccc(C)c1,test_scaffolds
Cc1cccc(-n2c(SCC(N)=O)nc3ccccc32)c1,test_scaffolds
COc1ccc(-n2c(SCC(=O)N(C)C)nc3ccccc32)cc1,test_scaffolds
CNC(=O)CSc1nc2ccccc2n1-c1ccc(OC)cc1,test_scaffolds
COc1ccc(-n2c(SCCCC#N)nc3ccccc32)cc1,test_scaffolds
COc1ccc(-n2c(SCC(N)=O)nc3ccccc32)cc1,test_scaffolds
CCOc1ncccc1C(=O)NC(C)c1ccc(-n2ccnc2)cc1,test_scaffolds
Cc1cnc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)s1,test_scaffolds
CC(NC(=O)CCc1cccs1)c1ccc(-n2ccnc2)cc1,test_scaffolds
Cc1sc2nc(CSc3nnnn3C3CC3)[nH]c(=O)c2c1C,test_scaffolds
CC1Oc2ccc(NC(=O)c3ccc4ccccc4n3)cc2NC1=O,test_scaffolds
CC1Oc2ccc(NC(=O)CCC3CCCC3)cc2NC1=O,test_scaffolds
CC1Oc2ccc(NC(=O)c3ccc4c(c3)CCC4)cc2NC1=O,test_scaffolds
CC1Oc2ccc(NC(=O)CCC(=O)c3ccccc3)cc2NC1=O,test_scaffolds
Cc1c(C(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)oc2ccccc12,test_scaffolds
COc1ccccc1CCC(=O)Nc1ccc2c(c1)NC(=O)C(C)O2,test_scaffolds
Nc1nc(SCC(=O)c2cccc3ccccc23)n[nH]1,test_scaffolds
CC1Oc2ccc(NC(=O)C(C)Sc3ccccc3)cc2NC1=O,test_scaffolds
Nc1nnc(SCc2ccccc2)n1CCOc1ccccc1,test_scaffolds
Cc1ccc(CS(=O)(=O)c2n[nH]c(N)n2)cc1,test_scaffolds
Nc1nc(S(=O)(=O)Cc2c(Cl)cccc2Cl)n[nH]1,test_scaffolds
Nc1nc(S(=O)(=O)Cc2c(F)cccc2Cl)n[nH]1,test_scaffolds
Nc1nc(S(=O)(=O)Cc2ccccc2F)n[nH]1,test_scaffolds
Cc1ccccc1CS(=O)(=O)c1n[nH]c(N)n1,test_scaffolds
Nc1nc(S(=O)(=O)Cc2ccc(Cl)c(Cl)c2)n[nH]1,test_scaffolds
Nc1nc(S(=O)(=O)Cc2cccc(Cl)c2)n[nH]1,test_scaffolds
Cc1cccc(CS(=O)(=O)c2n[nH]c(N)n2)c1,test_scaffolds
Nc1nc(S(=O)(=O)Cc2ccc(F)cc2)n[nH]1,test_scaffolds
Nc1nc(S(=O)(=O)Cc2ccccc2Cl)n[nH]1,test_scaffolds
Nc1nc(S(=O)(=O)Cc2ccc(Cl)cc2)n[nH]1,test_scaffolds
Nc1nc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)n[nH]1,test_scaffolds
Nc1nc(S(=O)(=O)Cc2ccc(Br)cc2)n[nH]1,test_scaffolds
Cc1cccc(OCCCSc2n[nH]c(N)n2)c1,test_scaffolds
Cc1cccc(OCCS(=O)(=O)c2n[nH]c(N)n2)c1,test_scaffolds
Cc1ccc(OCCS(=O)(=O)c2n[nH]c(N)n2)cc1,test_scaffolds
Nc1nc(S(=O)(=O)CCOc2ccccc2)n[nH]1,test_scaffolds
COC(=O)c1ccc(CS(=O)(=O)c2n[nH]c(N)n2)cc1,test_scaffolds
CCOC(=O)c1ccc(CS(=O)(=O)c2n[nH]c(N)n2)cc1,test_scaffolds
CC(C)OC(=O)c1ccc(CS(=O)(=O)c2n[nH]c(N)n2)cc1,test_scaffolds
CC(C)(C)c1ccc(OCCS(=O)(=O)c2n[nH]c(N)n2)cc1,test_scaffolds
COc1ccc(OCCS(=O)(=O)c2n[nH]c(N)n2)cc1,test_scaffolds
Nc1nc(S(=O)(=O)CCOc2ccc(Cl)cc2)n[nH]1,test_scaffolds
Nc1nc(S(=O)(=O)CCOc2ccccc2Cl)n[nH]1,test_scaffolds
Cc1cc(C)cc(OCCS(=O)(=O)c2n[nH]c(N)n2)c1,test_scaffolds
COc1cccc(C(=O)CSc2n[nH]c(N)n2)c1,test_scaffolds
O=C1CCC(C(=O)N2CCN(c3cccc(Cl)c3)CC2)N1,test_scaffolds
CC(=O)c1ccc(OCc2nc3ccccc3[nH]2)cc1,test_scaffolds
CC1Oc2ccc(NC(=O)CC3C=CCC3)cc2NC1=O,test_scaffolds
O=C(CSc1nc2c(c(=O)[nH]1)CCCC2)NC1CCCCC1,test_scaffolds
CC1Oc2ccc(NC(=O)c3ccsc3)cc2NC1=O,test_scaffolds
CC1Oc2ccc(NC(=O)CCc3ccccc3F)cc2NC1=O,test_scaffolds
CCc1cc(C(=O)Nc2ccc(OC)nc2)sc1C,test_scaffolds
COc1ccc(NC(=O)CNC(=O)c2cccs2)cn1,test_scaffolds
C=CCN1C(=O)C2(OCCCO2)c2cccc(Cl)c21,test_scaffolds
O=C1Nc2c(ccc(Cl)c2Cl)C12OCCCO2,test_scaffolds
Cc1cc(C)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1,test_scaffolds
COc1ccccc1N1CCN(c2nc(C)cc(C)n2)CC1,test_scaffolds
CCOC(=O)C1C(=O)Nc2nc(N)[nH]c(=O)c2C1c1ccc(F)cc1,test_scaffolds
Nc1ccc(S(=O)(=O)NCCc2cccc3ccccc23)cc1,test_scaffolds
Nc1ccc(S(=O)(=O)NCCc2c(O)ccc3ccccc23)cc1,test_scaffolds
C=CCn1nnnc1SCC(=O)Nc1nccs1,test_scaffolds
CCc1nnc(NC(=O)c2nnn(-c3ccc(C)c(C)c3)c2C)s1,test_scaffolds
O=C(Cn1cnnn1)N1CCC(c2nc3ccccc3s2)CC1,test_scaffolds
CS(=O)(=O)NCC(c1cccnc1)S(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
CC(=O)NCC(c1cccnc1)S(=O)(=O)c1ccccc1,test_scaffolds
CCC(=O)NCC(c1cccnc1)S(=O)(=O)c1ccccc1,test_scaffolds
CCCC(=O)NCC(c1cccnc1)S(=O)(=O)c1ccccc1,test_scaffolds
Cc1nn(C(=O)CCC(=O)n2nc(C)c(Cl)c2C)c(C)c1Cl,test_scaffolds
CC(C)C(=O)NCC(c1cccnc1)S(=O)(=O)c1ccccc1,test_scaffolds
CC(C)CC(=O)NCC(c1cccnc1)S(=O)(=O)c1ccccc1,test_scaffolds
CC(C)(C)C(=O)NCC(c1cccnc1)S(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1,test_scaffolds
CSc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)cc1,test_scaffolds
CCCNC(=O)NCC(c1cccnc1)S(=O)(=O)c1ccccc1,test_scaffolds
COc1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cn1,test_scaffolds
CCC(=O)NCC(c1cccnc1)S(=O)(=O)c1ccc(C)cc1,test_scaffolds
CCCC(=O)NCC(c1cccnc1)S(=O)(=O)c1ccc(C)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)C(CNC(=O)C(C)C)c2cccnc2)cc1,test_scaffolds
CC(=O)NCC(c1cccnc1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
CCC(=O)NCC(c1cccnc1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
Cc1cccc(N2CCN(C(=O)C3CCC(=O)N3)CC2)c1C,test_scaffolds
CC(=O)NCC(c1cccnc1)S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CN(Cc1ccccc1F)C(=O)CC1Oc2ccccc2NC1=O,test_scaffolds
CN(Cc1ccccc1F)C(=O)CCN1C(=O)COc2ccccc21,test_scaffolds
COc1ccc(S(=O)(=O)C(CNC(C)=O)c2cccnc2)cc1,test_scaffolds
CCC(=O)NCC(c1cccnc1)S(=O)(=O)c1ccc(OC)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)c2c(C)noc2C)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)c2c(C)noc2C(C)C)cc1,test_scaffolds
COCc1cccc(C(=O)NC2CCOc3ccccc32)c1,test_scaffolds
CCCNC(=O)CNC(=O)c1ccc2ccccc2n1,test_scaffolds
CCCNC(=O)CNC(=O)c1cc2c(s1)CCC2,test_scaffolds
O=C(NC1CCCC1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,test_scaffolds
NC(=O)C1CCCN(C(=O)COc2cccc(F)c2)C1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(F)cc3F)CC2=O)cc1,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3ccc(F)cc3F)CC2=O)cc1,test_scaffolds
O=C(COc1ccccc1)NCC(=O)Nc1ccc(F)cc1F,test_scaffolds
CC(=O)c1cccc(NC(=O)CC2Sc3ccccc3NC2=O)c1,test_scaffolds
O=C(Cc1cccc(F)c1)NCc1ccccc1Cl,test_scaffolds
O=C(NC1CC1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,test_scaffolds
O=C(Cc1cccc2ccccc12)NCC(=O)NC1CC1,test_scaffolds
O=C(CCc1ccc(-c2ccccc2)o1)NC1CC1,test_scaffolds
O=C(NC1CC1)c1cccc(S(=O)(=O)NCc2ccccc2)c1,test_scaffolds
O=C(CSc1ccccc1C(=O)NC1CC1)NCc1ccco1,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3ccc(F)c(F)c3)CC2=O)cc1,test_scaffolds
O=C(CC1Sc2ccccc2NC1=O)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1ccccc1CCNC(=O)CCc1c(C)noc1C,test_scaffolds
Cc1nc(-c2cccc(NC(=O)C3CC=CCC3)c2)cs1,test_scaffolds
CCN(CC(=O)NCc1cccs1)C(=O)c1ccncc1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1ccc2c(c1)CCC2,test_scaffolds
Cc1nnc2n1N=C(c1ccc(OC(F)F)cc1)C(C)S2,test_scaffolds
O=C(OCc1c(F)cccc1Cl)c1cccc(-n2cnnn2)c1,test_scaffolds
O=C1CN(C(=O)c2cc(Cl)c3c(c2)OCO3)CCN1,test_scaffolds
CCc1nnc(NC(=O)COc2cccc3cccnc23)s1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1sc2c(c1C(N)=O)CCCC2,test_scaffolds
Cc1nnc(SCC(=O)c2c[nH]c3ccccc23)n1C1CC1,test_scaffolds
O=C(CCc1ccco1)N1CCCC(c2nc3ccccc3s2)C1,test_scaffolds
O=C(COc1ccc2c(c1)OCO2)Nc1ccc2c(c1)OCCCO2,test_scaffolds
N#CCCCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O,test_scaffolds
COc1ccc(OC)c(-c2csc(CC(N)=O)n2)c1,test_scaffolds
CC(C)(C)c1ccc(-c2csc(CC(N)=O)n2)cc1,test_scaffolds
NC(=O)Cc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
CCCc1ccc(-c2csc(CC(N)=O)n2)cc1,test_scaffolds
NC(=O)Cc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
COc1ccc(-c2csc(CC(N)=O)n2)c(OC)c1,test_scaffolds
CCCCc1ccc(-c2csc(CC(N)=O)n2)cc1,test_scaffolds
COc1ccc(-c2csc(CC(N)=O)n2)cc1Br,test_scaffolds
CCOc1ccc(-c2csc(CC(N)=O)n2)cc1,test_scaffolds
CC(C)c1ccc(-c2csc(CC(N)=O)n2)cc1,test_scaffolds
COc1ccc(F)cc1-c1csc(CC(N)=O)n1,test_scaffolds
Cc1cc(-c2csc(CC(N)=O)n2)c(C)c(C)c1C,test_scaffolds
COc1ccc(-c2csc(CC(N)=O)n2)cc1Cl,test_scaffolds
COc1ccc(-c2csc(CC(N)=O)n2)cc1F,test_scaffolds
O=C1COc2ccc(-c3csc(COc4ccccc4)n3)cc2N1,test_scaffolds
CC(=O)NCc1ccc(-c2csc(COc3ccccc3)n2)s1,test_scaffolds
CN1C(=O)Cc2cc(-c3csc(COc4ccccc4)n3)ccc21,test_scaffolds
CCN1C(=O)C2(OCCCO2)c2c(C)ccc(C)c21,test_scaffolds
Cc1ccc(C)c2c1N(C(C)C)C(=O)C21OCCCO1,test_scaffolds
CCCN1C(=O)C2(OCCCO2)c2c(C)ccc(C)c21,test_scaffolds
Cc1ccc(C)c2c1N(CC(C)C)C(=O)C21OCCCO1,test_scaffolds
CCN1C(=O)C2(OCCCO2)c2cc(C)cc(C)c21,test_scaffolds
Cc1cc(C)c2c(c1)C1(OCCCO1)C(=O)N2C(C)C,test_scaffolds
CCCN1C(=O)C2(OCCCO2)c2cc(C)cc(C)c21,test_scaffolds
Cc1cc(C)c2c(c1)C1(OCCCO1)C(=O)N2CC(C)C,test_scaffolds
CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21,test_scaffolds
CCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21,test_scaffolds
CC(C)N1C(=O)C2(OCCCO2)c2cc(Br)ccc21,test_scaffolds
CCCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21,test_scaffolds
CC(C)CN1C(=O)C2(OCCCO2)c2cc(Br)ccc21,test_scaffolds
C=CCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21,test_scaffolds
CN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21,test_scaffolds
CCN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21,test_scaffolds
CC(C)N1C(=O)C2(OCCCO2)c2cc(Cl)ccc21,test_scaffolds
CCCN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21,test_scaffolds
CC(C)CN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21,test_scaffolds
CCCCN1C(=O)C2(OCCCO2)c2cc(Cl)ccc21,test_scaffolds
CN1C(=O)C2(OCCCO2)c2cccc(Cl)c21,test_scaffolds
CCN1C(=O)C2(OCCCO2)c2cccc(Cl)c21,test_scaffolds
CC(C)N1C(=O)C2(OCCCO2)c2cccc(Cl)c21,test_scaffolds
CCCN1C(=O)C2(OCCCO2)c2cccc(Cl)c21,test_scaffolds
CC(C)CN1C(=O)C2(OCCCO2)c2cccc(Cl)c21,test_scaffolds
CCCCN1C(=O)C2(OCCCO2)c2cccc(Cl)c21,test_scaffolds
O=C1Nc2c(Cl)ccc(Cl)c2C12OCCCO2,test_scaffolds
CN1C(=O)C2(OCCCO2)c2c(Cl)ccc(Cl)c21,test_scaffolds
CCN1C(=O)C2(OCCCO2)c2c(Cl)ccc(Cl)c21,test_scaffolds
CC(C)N1C(=O)C2(OCCCO2)c2c(Cl)ccc(Cl)c21,test_scaffolds
CCCN1C(=O)C2(OCCCO2)c2c(Cl)ccc(Cl)c21,test_scaffolds
C=CCN1C(=O)C2(OCCCO2)c2c(Cl)ccc(Cl)c21,test_scaffolds
CN1C(=O)C2(OCCCO2)c2ccc(Cl)c(Cl)c21,test_scaffolds
CCN1C(=O)C2(OCCCO2)c2ccc(Cl)c(Cl)c21,test_scaffolds
CC(C)N1C(=O)C2(OCCCO2)c2ccc(Cl)c(Cl)c21,test_scaffolds
CCCN1C(=O)C2(OCCCO2)c2ccc(Cl)c(Cl)c21,test_scaffolds
C=CCN1C(=O)C2(OCCCO2)c2ccc(Cl)c(Cl)c21,test_scaffolds
CCCCc1ccc2c(c1)C1(OCCCO1)C(=O)N2,test_scaffolds
CCCCc1ccc2c(c1)C1(OCCCO1)C(=O)N2C,test_scaffolds
O=C(Nc1cccnc1)c1ccc(S(=O)(=O)NC2CC2)cc1,test_scaffolds
O=C(NCc1cccnc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COc1ccc(NC(=O)CSc2nnc3n2CCC3)cc1,test_scaffolds
CSc1ccc(NC(=O)c2snnc2C)cc1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCCC2)cc1OCC,test_scaffolds
Cc1ccc(CC(=O)NCc2ccccc2C)cc1,test_scaffolds
Cc1ccccc1CNC(=O)CC1Oc2ccccc2NC1=O,test_scaffolds
COc1ccc(CN(C2CC2)S(=O)(=O)c2c(C)noc2C)cc1,test_scaffolds
CN(Cc1ccsc1)S(=O)(=O)c1ccc2ccccc2c1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(NC(C)=O)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1csc(-c2ccccc2)n1,test_scaffolds
Cc1nc2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2nc1C,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cccc(Br)c1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(C)cc1C,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(C)c(C)c1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(F)cc1,test_scaffolds
CCOc1ccc(NC(=O)c2snnc2CC)cc1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(OC)cc1,test_scaffolds
CCc1nnsc1C(=O)Nc1cccc(Cl)c1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(Cl)cc1,test_scaffolds
CCc1nnsc1C(=O)Nc1cc(Cl)ccc1OC,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(C(=O)OC)cc1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
CCc1nnsc1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,test_scaffolds
COc1ccc(CNC(=O)c2ccc3nc(C)c(C)nc3c2)cc1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(Cl)cc1F,test_scaffolds
CCc1nnsc1C(=O)Nc1cc(C)ccc1OC,test_scaffolds
CCc1cccc(NC(=O)c2snnc2CC)c1,test_scaffolds
CCc1nnsc1C(=O)NC1CCCCCC1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(OC)c(Cl)c1,test_scaffolds
CCc1nnsc1C(=O)Nc1cccc(C#N)c1,test_scaffolds
CCc1nnc(NC(=O)c2cc(F)c(Cl)cc2Cl)s1,test_scaffolds
CCc1nnc(NC(=O)CCN2C(=O)COc3ccccc32)s1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(OC(F)F)cc1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc2c(c1)CCC2,test_scaffolds
Cc1nc2ccc(C(=O)NCc3ccccc3F)cc2nc1C,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(C(=O)N(CC)CC)cc1,test_scaffolds
NC(=O)CSc1ccccc1NC(=O)C1CCCCC1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(F)cc1,test_scaffolds
Cc1ccc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(F)cc1F,test_scaffolds
Cc1ccccc1OCC(=O)NCc1c(C)nn(-c2ccccc2)c1C,test_scaffolds
O=C(CNc1ncnc2sccc12)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1cccc(NC(=O)CN(C)c2ncnc3sccc23)c1C,test_scaffolds
CCc1ccccc1NC(=O)CNc1ncnc2sccc12,test_scaffolds
Cc1cc(C)c(NC(=O)CNc2ncnc3sccc23)c(C)c1,test_scaffolds
Cc1ccc(CCCC(=O)Nc2ccc(C(=O)N(C)C)cc2)cc1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)COC(=O)c2cccs2)c1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)COC(=O)c1cccs1,test_scaffolds
NS(=O)(=O)c1ccc(OCCSc2ccccc2Cl)cc1,test_scaffolds
O=C(OCc1cc(-c2ccco2)on1)c1ccc2c(c1)OCO2,test_scaffolds
Cc1cc(C(=O)CSc2nnc(C3CC3)n2C2CC2)c(C)s1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1ccccc1F,test_scaffolds
Cc1nc(COc2ccc(C(=O)Nc3ccccc3F)cc2)cs1,test_scaffolds
COc1ccc(CC(=O)NC2CCSc3ccccc32)c(OC)c1,test_scaffolds
CC(C)C(NC(N)=O)C(=O)Nc1cccc2ncccc12,test_scaffolds
Cc1nnc(SCc2nc3ccccc3s2)n1C1CC1,test_scaffolds
Cc1nn(Cc2ccccc2)c(C)c1C(=O)NCc1ccccn1,test_scaffolds
O=C(NCc1ccccn1)c1cnn(Cc2ccccc2)c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(OC(F)(F)F)cc1,test_scaffolds
c1nc(Sc2nnnn2C2CCCC2)c2ccsc2n1,test_scaffolds
O=C(CSc1nnnn1C1CCCC1)Nc1ccc2c(c1)CCC2,test_scaffolds
C=CCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,test_scaffolds
O=C(CSc1nnnn1C1CCCC1)c1ccc2c(c1)CCC2,test_scaffolds
COc1ccc(CNC(=O)Cc2cc(C)ccc2OC)cc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
CCc1ccc(NC(=O)c2c(CC)noc2C)cc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1C(=O)NC1CCCC1,test_scaffolds
COc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1OC,test_scaffolds
COc1cc(Br)c(CC(=O)NC2CCCC2)cc1OC,test_scaffolds
O=C(COCc1nc2ccccc2s1)NC1CCCC1,test_scaffolds
CN(CC(=O)NC1CCCC1)C1=NS(=O)(=O)c2ccccc21,test_scaffolds
COc1ccc(CC(=O)NC2CCCC2)cc1F,test_scaffolds
O=C(c1cc(-c2csc(-c3cccs3)n2)c[nH]1)N1CCCC1,test_scaffolds
O=C(NC1CCCC1)c1cnn(-c2ccccc2)c1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1ccc(F)cc1F,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1ccc(F)cc1F,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(F)cc1F,test_scaffolds
CC(=O)c1cccc(NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)c1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)NCc1ccccc1Cl,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)NCc1cccc(Cl)c1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1SCC(=O)NC1CC1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(F)c(F)c1,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)NCCc1ccc(F)cc1,test_scaffolds
O=C(CCN1C(=O)COc2ccccc21)NCCc1ccc(F)cc1,test_scaffolds
Cc1ccc(NC(=O)c2c(C)noc2C(C)C)cc1F,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(C)c(F)c1,test_scaffolds
CCc1sc(C(=O)Nc2ccc(OC)nc2)cc1C,test_scaffolds
COc1ccc(NC(=O)c2cn(C)c3ccccc23)cn1,test_scaffolds
Cc1ccc(F)cc1NC(=O)CNC(=O)COc1ccccc1,test_scaffolds
Cc1ccc(F)cc1NC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
CCc1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1,test_scaffolds
O=C(CCCn1c(=O)oc2ccccc21)NC1CCCC1,test_scaffolds
COc1ccc(C)cc1NC(=O)CNC(=O)COc1ccccc1,test_scaffolds
COc1ccc(C)cc1NC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
Cc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)cc1F,test_scaffolds
O=C(NC1CCCCCC1)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1cc(C)c(NC(=O)CNC(=O)COc2cccc(F)c2)c(C)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
CC(NC(=O)C1CC1)c1ccccc1Br,test_scaffolds
CCOc1ccc(NC(=O)Nc2c(C)nn(CC)c2C)cc1,test_scaffolds
CCn1c(SCC(=O)N(C)c2ccccc2)nnc1-c1ccco1,test_scaffolds
O=C(CC1C=CCC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
CN(C)C(=O)CN(C)C(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNC(=O)c2ccco2)c(C)c1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
NC(=O)C1CCCN(C(=O)COc2ccc(F)c(Cl)c2)C1,test_scaffolds
CC1CC1C(=O)OCC(=O)NCCc1c[nH]c2ccccc12,test_scaffolds
Cc1ccc(CN(C)C(=O)CSc2nnnn2C)o1,test_scaffolds
CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CSc1nnnn1C,test_scaffolds
CSc1ccc(CN(C)C(=O)CSc2nnnn2C)cc1,test_scaffolds
Cn1nnnc1SCC(=O)NCc1ccccc1F,test_scaffolds
O=S(=O)(c1cc(F)ccc1F)N1CCc2ccccc21,test_scaffolds
CCNC(=O)c1ccc(OCCOc2ccccc2)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(F)c2)cc1OC,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2Cl)cc1OC,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)N1CCN(c2ncccn2)CC1,test_scaffolds
O=C(NC1CCCc2ccccc21)c1ccc(N2CCCCC2=O)cc1,test_scaffolds
CCOc1ccccc1N1CC(C(=O)Nc2cccc(C#N)c2)CC1=O,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cccc(C#N)c3)CC2=O)cc1,test_scaffolds
CN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
O=C(NCCCN1CCCCCC1=O)c1ccc2ccccc2c1,test_scaffolds
N#Cc1cccc(NC(=O)CNC(=O)COc2ccccc2)c1,test_scaffolds
O=C(C(c1ccccc1)c1ccccc1)N1CCC(O)CC1,test_scaffolds
N#Cc1cccc(NC(=O)CC2Sc3ccccc3NC2=O)c1,test_scaffolds
COc1ccc(NC(=O)NCCc2ccccc2)c(OC)c1,test_scaffolds
COc1ccc(CC(=O)NC(C#N)c2ccc(F)cc2)cc1,test_scaffolds
COc1ccccc1CNC(=O)CCC(=O)c1cc(C)sc1C,test_scaffolds
COc1ccc(-c2nc(NC(=O)c3ccc(C)cc3)n[nH]2)cc1,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)C2CC2)cc1,test_scaffolds
CC(C)c1nnc(NC(=O)c2cccc(OC(F)F)c2)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(F)cc2F)s1,test_scaffolds
Cc1cc(C)cc(C(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
CC(C)c1nnc(NC(=O)COc2ccccc2C#N)s1,test_scaffolds
Cc1cccc(OCC(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
CC(C)c1nnc(NC(=O)c2cccc(C#N)c2)s1,test_scaffolds
COc1ccc(CNC(=O)C(NC(=O)c2ccco2)C(C)C)cc1,test_scaffolds
O=C(NCCSc1ccc(Cl)cc1)c1ccccn1,test_scaffolds
N#CCc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccc(CC#N)cc2)c1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(CC#N)cc1,test_scaffolds
N#CCc1ccc(NC(=O)CSc2ncnc3sccc23)cc1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(CC#N)cc3)CC2=O)cc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1ccc(CC#N)cc1,test_scaffolds
N#CCc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1,test_scaffolds
C=CCn1c(SCc2nc3ccccc3o2)nnc1-c1ccncc1,test_scaffolds
COc1cc(CNC(=O)Cc2ccc(C)cc2)ccc1OC(F)F,test_scaffolds
CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCCC2)cc1,test_scaffolds
COc1ccc(C)cc1C(C)NC(=O)Cc1ccc(NC(C)=O)cc1,test_scaffolds
CCOc1cc(C)c(C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1csc(=O)n1CC(=O)OCC(=O)c1c[nH]c2ccccc12,test_scaffolds
O=C(NCc1cccs1)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
O=C(Cc1csc(-c2ccccn2)n1)NCc1ccccc1,test_scaffolds
CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC,test_scaffolds
CCOc1c(C)cc(S(=O)(=O)N2CCCC2)c(C)c1C,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(C)C,test_scaffolds
CC1=Nn2cc(-c3ccccc3)nc2SC1C(=O)N(C)C,test_scaffolds
CCNc1nc(-c2ccc(NC(C)=O)cc2F)cs1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)Nc1ccc2c(c1)CCC2,test_scaffolds
CC(=O)c1ccc(OCC(=O)Nc2ccc3oc(C)nc3c2)cc1,test_scaffolds
O=C1c2ccccc2S(=O)(=O)N1CCCOc1ccccc1,test_scaffolds
Cc1cc(C(=O)OCC(=O)NCc2ccccc2)c(C)n1C1CC1,test_scaffolds
CCCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O,test_scaffolds
Cc1cc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)no1,test_scaffolds
CNc1snc(C)c1C(=O)OCc1cc(C(=O)OC)c(C)o1,test_scaffolds
CNc1snc(C)c1C(=O)OCC(=O)NC1CCC(C)CC1,test_scaffolds
CNc1snc(C)c1C(=O)OC(C)C(=O)NC1CCCCC1,test_scaffolds
CNc1snc(C)c1C(=O)OC(C)C(=O)c1ccc(F)cc1,test_scaffolds
O=S(=O)(Nc1ncnc2sc3c(c12)CCC3)c1cccs1,test_scaffolds
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc[nH]c1=O,test_scaffolds
O=C(Nc1ccc(Cl)cc1F)c1ccc(-n2cncn2)cc1,test_scaffolds
COc1ccc(CNC(=O)CCCn2c(C)csc2=O)cc1,test_scaffolds
COc1cc(C)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21,test_scaffolds
CCOc1cc(S(=O)(=O)n2nnc3ccccc32)ccc1Cl,test_scaffolds
CCc1cc(S(=O)(=O)n2nnc3ccccc32)ccc1OC,test_scaffolds
CC(NC(=O)CSc1nc2ccccc2n1C)c1ccccc1,test_scaffolds
COc1cccc(C(=O)NCCc2cccs2)c1OC,test_scaffolds
CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C1CC1,test_scaffolds
Cc1cc(C(=O)CSc2nnnn2C(C)C)c(C)n1C1CC1,test_scaffolds
Cn1cnc2c1c(=O)n(CC(=O)NCc1ccncc1)c(=O)n2C,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(Cl)cc2C(N)=O)c1C,test_scaffolds
COCC(C)Nc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
O=C(OCc1cc(-c2ccco2)on1)c1cc(=O)c2ccccc2o1,test_scaffolds
Cc1cc(C(=O)OCC(=O)NCCc2c[nH]c3ccccc23)c(C)o1,test_scaffolds
Cc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c(O)c1,test_scaffolds
COc1ccc(CNC(=O)c2cc3c(s2)CCC3)cc1OC,test_scaffolds
COc1ccc(CNC(=O)c2ccc3c(c2)CCCC3)cc1OC,test_scaffolds
O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCc1cccs1,test_scaffolds
CCNC(=O)COc1cc(C)nc2ccc(OC)cc12,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1ccc(F)cc1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(C(=O)NCCn2c(C)nc3ccccc32)cc1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1cccc(C(F)(F)F)c1,test_scaffolds
COc1cccc(C(=O)NCCn2c(C)nc3ccccc32)c1,test_scaffolds
COc1ccc(C(=O)NCCn2c(C)nc3ccccc32)cc1OC,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1ccc(C#N)cc1,test_scaffolds
COc1ccc(C(=O)NCCn2c(C)nc3ccccc32)c(OC)c1,test_scaffolds
Cc1nc2cc(NC(=O)c3cncn3-c3ccc(F)cc3)ccc2o1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1ccc(F)c(F)c1,test_scaffolds
Cc1ccnn1-c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1cncn1-c1ccccc1,test_scaffolds
COC(=O)C(C)OC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1cccc(C#N)c1,test_scaffolds
COC(=O)c1ccc(C(=O)NCCn2c(C)nc3ccccc32)cc1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1ccccc1F,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1cccc(C#N)c1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)CC1C=CCC1,test_scaffolds
O=C(NCCCn1cnc2ccccc21)C1CCCCC1,test_scaffolds
Cc1nnc(SCC(=O)NCCC2=CCCCC2)n1N,test_scaffolds
COc1ccc(CCNC(=O)CSc2nnc(C)n2N)cc1,test_scaffolds
CCc1cccc(NC(=O)CSc2nnc(C)c(=O)n2N)c1,test_scaffolds
Cc1nnc(SC(C)C(=O)Nc2cccc(Cl)c2)n(N)c1=O,test_scaffolds
CC(=O)c1cccc(NC(=O)C(C)Sc2nnc(C)c(=O)n2N)c1,test_scaffolds
COc1ccccc1NC(C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
COc1ccccc1NC(C)C(=O)Nc1sccc1C#N,test_scaffolds
COc1ccccc1NC(=O)C(C)Sc1nnc(C)c(=O)n1N,test_scaffolds
Cc1nnc(SC(C)C(=O)N(C)c2ccccc2)n(N)c1=O,test_scaffolds
Cc1cccc(NC(=O)C(C)Sc2nnc(C)c(=O)n2N)c1,test_scaffolds
Cc1nnc(SC(C)C(=O)Nc2ccc(Cl)cc2)n(N)c1=O,test_scaffolds
CCN(C(=O)C(C)Sc1nnc(C)c(=O)n1N)c1ccccc1,test_scaffolds
Cc1cc(C)c(NC(=O)C(C)Sc2nnc(C)c(=O)n2N)c(C)c1,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n(N)c1=O,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccc(F)c(F)c2)n(N)c1=O,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccc(F)cc2Cl)n(N)c1=O,test_scaffolds
Cc1nnc(SCC(=O)Nc2c(F)cccc2F)n(N)c1=O,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)c(Cl)c1,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccc(Cl)cc2F)n(N)c1=O,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CSc1nnc(C)c(=O)n1N,test_scaffolds
Cc1nnc(SCC(=O)NCCCc2ccccc2)n(N)c1=O,test_scaffolds
CCN(C(=O)CSc1nnc(C)c(=O)n1N)c1ccccc1,test_scaffolds
N#Cc1ccccc1OCC(=O)OCc1nc2ccccc2s1,test_scaffolds
N#Cc1ccccc1OCC(=O)OCc1nnc(-c2ccccc2)o1,test_scaffolds
CCOC(=O)N1CCN(c2nc(C)nc3sc4c(c23)CCC4)CC1,test_scaffolds
CCOC(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1,test_scaffolds
Clc1ccccc1N1CCN(c2ncccn2)CC1,test_scaffolds
Clc1cccc(N2CCN(c3ncccn3)CC2)c1,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
O=C(CSc1ncn[nH]1)NC(c1ccc(F)cc1)c1cccs1,test_scaffolds
O=C(CSc1ncn[nH]1)NC(c1ccccc1)c1cccs1,test_scaffolds
CC(NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C1CC1,test_scaffolds
O=C(Cn1cnc2sccc2c1=O)NC1CCCC1,test_scaffolds
O=C(C1CCCCC1)N1CCCC1c1ccc2c(c1)OCCO2,test_scaffolds
Clc1ccccc1-c1nnc(CSc2nnnn2C2CC2)o1,test_scaffolds
O=C(c1cc(C2CC2)nn1-c1ccccc1)N1CCc2ccccc2C1,test_scaffolds
Cc1cc(C(=O)N(C)Cc2nc3ccccc3s2)c(C)n1C1CC1,test_scaffolds
CC(=O)NCCc1ccc(-c2csc(NC(C)(C)C)n2)cc1,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccccc1C(=O)NC1CC1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(NC(C)(C)C)n2)c(F)c1,test_scaffolds
COc1ccc(S(=O)(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)NCC(=O)Nc2ccccc2)cc1,test_scaffolds
NC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
O=C(Nc1ccc(OCC2CCCO2)cc1)C1CC1,test_scaffolds
O=C(COc1ccccc1)NCC(=O)N1CCC2CCCCC2C1,test_scaffolds
Cc1cc(NC(=O)c2oc3ccccc3c2C)ccn1,test_scaffolds
Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)N(C)C)c2n1,test_scaffolds
c1nc(Nc2ccc3[nH]ncc3c2)c2ccsc2n1,test_scaffolds
Nc1nc(COC(=O)c2cc3ccccc3[nH]2)nc2ccccc12,test_scaffolds
CCC(NC(=O)CNC(=O)c1ccco1)c1ccc(C)cc1,test_scaffolds
CCC(NC(=O)Cc1c[nH]c2ccccc12)c1ccc(C)cc1,test_scaffolds
CCC(NC(=O)Cn1cnc2ccccc2c1=O)c1ccc(C)cc1,test_scaffolds
O=S(=O)(c1ccc2c(c1)CCCC2)N(Cc1ccncc1)C1CC1,test_scaffolds
COc1cccc(N2CCN(C(=O)Cc3ccccc3OC)CC2)c1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2cccc(CO)c2)cc1,test_scaffolds
Cc1ccccc1OCCC(=O)Nc1cccc(CO)c1,test_scaffolds
CC(C)NC(=O)CNC(=O)c1ccc2ccccc2n1,test_scaffolds
Nc1nc(CSc2nnc(-c3ccccc3)o2)nc2ccccc12,test_scaffolds
Cc1cc(NC(=O)CSc2nc3ccccc3n2C(F)F)no1,test_scaffolds
Cc1cc(C(=O)NCC(=O)NC(C)C)c2ccccc2n1,test_scaffolds
COc1ccccc1CCNC(=O)Nc1ccccc1F,test_scaffolds
Cc1ccc(C(=O)NCCn2c(C)nc3ccccc32)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)NCCn2c(C)nc3ccccc32)c1,test_scaffolds
CNc1nnc(SC(C)C(=O)N2CCCCCC2)s1,test_scaffolds
COc1ccc(C(=O)OC(C)C(=O)Nc2cc(C)on2)cc1F,test_scaffolds
O=C(CNC(=O)c1ccccc1Cl)Nc1ccc2c(c1)OCO2,test_scaffolds
O=C(CNC(=O)c1cccc(Cl)c1)Nc1ccc2c(c1)OCO2,test_scaffolds
CCOc1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)OCO3)cc1,test_scaffolds
Cc1ccc(C(=O)NCC(=O)Nc2ccc3c(c2)OCO3)cc1C,test_scaffolds
O=C(CNC(=O)c1ccccc1)Nc1ccc2c(c1)OCO2,test_scaffolds
Cc1ccc(C)c(NC(=O)CNC(=O)COc2ccccc2)c1,test_scaffolds
O=C(CCSc1ccc(F)cc1)NCc1ccco1,test_scaffolds
O=C(CCNC(=O)c1ccc(Cl)cc1)NCc1ccco1,test_scaffolds
O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCCCC1,test_scaffolds
CC(C)Cn1nc(C(=O)N2CCCCCC2)c2ccccc2c1=O,test_scaffolds
CC(NC(=O)Cc1c[nH]c2ccccc12)c1ccccc1,test_scaffolds
CC(C)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,test_scaffolds
Cc1cccc(S(=O)(=O)NCCC(=O)N2CCC(C)CC2)c1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)Nc1nc2c(s1)CCC2,test_scaffolds
O=S(=O)(Nc1ccc2[nH]ncc2c1)c1ccc2c(c1)OCCCO2,test_scaffolds
CCCOc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)CCOc1cccc(C)c1,test_scaffolds
Cc1n[nH]c(C)c1CC(=O)Nc1ccc(-c2ccccc2)cc1,test_scaffolds
c1csc(-c2nc(CSc3nnnn3C3CC3)co2)c1,test_scaffolds
CCOc1ccc(NC(=O)C2CC2)cc1S(=O)(=O)N1CCCC1,test_scaffolds
COC(=O)COc1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
CC(NC(=O)CSc1ncnc2ccccc12)c1cccs1,test_scaffolds
CC1CCC(NC(=O)CSc2ncnc3ccccc23)CC1,test_scaffolds
N#CC1(NC(=O)CSc2ncnc3ccccc23)CCCCC1,test_scaffolds
CC(Sc1ncnc2ccccc12)C(=O)NC1(C#N)CCCCC1,test_scaffolds
O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCCC1,test_scaffolds
CN(Cc1cccs1)C(=O)CSc1ncnc2ccccc12,test_scaffolds
FC(F)(F)c1cccc(N2CCN(c3ncccn3)CC2)c1,test_scaffolds
CN(C(=O)CSc1ncnc2ccccc12)C1(C#N)CCCCC1,test_scaffolds
COCCNc1nc(-c2ccc(NC(C)=O)cc2F)cs1,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)Nc1ccccc1N1CCCC1=O,test_scaffolds
CCn1nnnc1SCC(=O)c1cc(C)n(C2CC2)c1C,test_scaffolds
Cc1nnc(CSc2nnc(-c3c[nH]c4ccccc34)o2)o1,test_scaffolds
CNc1snc(C)c1C(=O)OCC(=O)c1ccc(C)s1,test_scaffolds
CNc1snc(C)c1C(=O)OCC(=O)c1ccc(OC)c(F)c1,test_scaffolds
CNc1snc(C)c1C(=O)OCC(=O)c1ccc(Cl)cc1,test_scaffolds
CNc1snc(C)c1C(=O)OCC(=O)c1cc(F)ccc1OC,test_scaffolds
CNc1snc(C)c1C(=O)OCc1ccc(C(=O)OC)o1,test_scaffolds
O=C(Cn1c(-c2ccccc2)cc2ccccc21)NCC1CCCO1,test_scaffolds
Cc1cc(C)c(C#N)c(SCc2nnc(-c3ccco3)o2)n1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2ccncc2)cs1,test_scaffolds
COc1ccc(CN2CC(C(N)=O)Oc3ccccc32)cc1F,test_scaffolds
CC(NC(=O)Cc1cccc(F)c1)c1ccccc1,test_scaffolds
CCCNC(=O)CNC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
NC(=O)CNC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2cccc(C#N)c2)c1C,test_scaffolds
COc1ccccc1N1CCN(C(=O)C2CCC(=O)N2)CC1,test_scaffolds
COc1cccc(CC(=O)N2CCN(c3ccccc3OC)CC2)c1,test_scaffolds
O=C(CCNC1=NS(=O)(=O)c2ccccc21)NCc1ccccc1,test_scaffolds
O=C(CNC(=O)c1ccco1)NCc1ccccc1,test_scaffolds
CCc1nnc2n1N=C(c1ccc(OC)c(OC)c1)CS2,test_scaffolds
CN1CC(=O)N2CCC(NC(=O)c3ccccc3)C2C1=O,test_scaffolds
CNC(=O)CSc1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
O=C(CNS(=O)(=O)c1c(F)cccc1F)Nc1ccccc1,test_scaffolds
CN(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
O=C(Nc1ccccc1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c1,test_scaffolds
Cc1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
Cc1ccccc1NC(=O)CNC(=O)COc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)CNC(=O)COc2ccccc2)c(C)c1,test_scaffolds
Cc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1,test_scaffolds
CCN(c1ccc(-c2csc(C)n2)cc1)S(C)(=O)=O,test_scaffolds
Cc1nc(-c2ccc(NC(=O)C(C)C)cc2)cs1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)C(C)C)cc2)c(C)s1,test_scaffolds
CC(=O)NCCc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CC(=O)NCc1ccc(-c2csc(-c3ccccc3)n2)cc1,test_scaffolds
Cc1ccccc1CNC(=O)CSc1nnc(-c2ccco2)n1C,test_scaffolds
COCCNc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1,test_scaffolds
COCCNc1nc(-c2ccc(NC(=O)C(C)C)cc2)cs1,test_scaffolds
CCCNc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1,test_scaffolds
C=CCNc1nc(-c2ccc(N(CC)S(C)(=O)=O)cc2)cs1,test_scaffolds
C=CCNc1nc(-c2ccc(CCNC(C)=O)cc2)cs1,test_scaffolds
CCCCNc1nc(-c2ccc(CNC(C)=O)cc2)cs1,test_scaffolds
CNc1nc(-c2ccc(OC(F)F)c(OC)c2)cs1,test_scaffolds
CNc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1,test_scaffolds
CCN(c1ccc(-c2csc(NC)n2)cc1)S(C)(=O)=O,test_scaffolds
CNc1nc(-c2ccc(NC(=O)C(C)C)cc2)cs1,test_scaffolds
CNc1nc(-c2ccc(NC(=O)C(C)C)cc2)c(C)s1,test_scaffolds
COc1ccc(-c2nc(-c3ccc(CNC(C)=O)cc3)cs2)cc1,test_scaffolds
COc1ccccc1-c1nc(-c2ccc(CNC(C)=O)cc2)cs1,test_scaffolds
CC(C)Nc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1,test_scaffolds
COc1cccc(-c2nc(-c3ccc(CNC(C)=O)cc3)cs2)c1,test_scaffolds
COc1ccc(OC)c(COC(=O)c2cccnc2SC)c1,test_scaffolds
CC(C)C(=O)Nc1ccc(-c2csc(N(C)C)n2)cc1,test_scaffolds
COc1ccccc1NCC(=O)Nc1sccc1C(N)=O,test_scaffolds
COc1ccccc1NCC(=O)Nc1sccc1C#N,test_scaffolds
COc1ccc(OC)c(COC(=O)c2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
C=C(C)CN1C(=O)C(O)(CC(=O)c2ccc(C)s2)c2ccccc21,test_scaffolds
CCOCc1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1OC,test_scaffolds
CN(C(=O)C1CC(=O)N(c2ccccc2)C1)c1ccccc1,test_scaffolds
CCN(C(=O)C1CC(=O)N(c2ccccc2)C1)c1ccccc1C,test_scaffolds
O=C(Nc1ccc(F)c(Cl)c1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
O=C(Nc1ccc(Cl)cc1Cl)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
N#Cc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
N#Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1Cl,test_scaffolds
NC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
Cc1cc(C)nc(NC(=O)C2CC(=O)N(c3ccccc3)C2)n1,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
CCN(C(=O)C1CC(=O)N(c2ccccc2)C1)c1cccc(C)c1,test_scaffolds
Cc1ccccc1N1CC(C(=O)Nc2cccc(F)c2)CC1=O,test_scaffolds
Cc1ccccc1N1CC(C(=O)NC2CCCCCC2)CC1=O,test_scaffolds
CCc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2C)C1,test_scaffolds
Cc1ccccc1N1CC(C(=O)Nc2c(C)cccc2C)CC1=O,test_scaffolds
CCN(C(=O)C1CC(=O)N(c2ccccc2C)C1)c1ccccc1,test_scaffolds
Cc1ccccc1N1CC(C(=O)Nc2ccc(F)cc2F)CC1=O,test_scaffolds
CCc1cccc(C)c1NC(=O)C1CC(=O)N(c2ccccc2C)C1,test_scaffolds
O=C(OCc1ccccc1)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
Cc1ccccc1N1CC(C(=O)Nc2ccccc2C#N)CC1=O,test_scaffolds
O=C(CCc1nc2ccccc2[nH]c1=O)NC1CCCCCC1,test_scaffolds
Cc1ccccc1N1CC(C(=O)Nc2ccccc2C(N)=O)CC1=O,test_scaffolds
Cc1cc(C)c(NC(=O)C2CC(=O)N(c3ccccc3C)C2)c(C)c1,test_scaffolds
Cc1cc(C)nc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)n1,test_scaffolds
CCCCNC(=O)COc1cc(C)nc2ccc(OC)cc12,test_scaffolds
Cc1ccccc1N1CC(C(=O)Nc2cc(F)cc(F)c2)CC1=O,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3ccccc3)CC2=O)c(OC)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)cc1Cl,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3)CC2=O)cc1Cl,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cccc(F)c3)CC2=O)cc1Cl,test_scaffolds
CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCCC1,test_scaffolds
CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1ccccc1,test_scaffolds
CC(NC(=O)Nc1cccc(C(F)(F)F)c1)C1CCCO1,test_scaffolds
NC(=O)c1ccccc1OCC1CC1(Cl)Cl,test_scaffolds
NC(=O)c1ccccc1OCc1cc(-c2ccco2)on1,test_scaffolds
CC(=O)Nc1ccc(OCc2cc(-c3ccco3)on2)cc1,test_scaffolds
O=c1c2ccccc2nnn1Cc1nc(-c2ccc(F)cc2)no1,test_scaffolds
O=c1c2ccccc2nnn1Cc1nc(-c2cccc(Cl)c2)no1,test_scaffolds
O=C(COc1nnc2ccccn12)NCCCc1ccccc1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(NC(C)C)n2)c(F)c1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)cs1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(C)n2)c(F)c1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)c(C)s1,test_scaffolds
CCCC(=O)Nc1ccc(-c2nc(C)sc2C)cc1,test_scaffolds
COCC(C)Nc1nc(-c2ccc(NC(C)=O)cc2F)cs1,test_scaffolds
C=CCNc1nc(-c2ccc(NC(C)=O)cc2)c(C)s1,test_scaffolds
C=CCNc1nc(-c2ccc(NC(C)=O)cc2F)cs1,test_scaffolds
COCCNc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)cs1,test_scaffolds
CCCCNc1nc(-c2ccc(NC(C)=O)cc2)c(C)s1,test_scaffolds
CCCNc1nc(-c2ccc(NC(C)=O)cc2F)cs1,test_scaffolds
CNc1nc(-c2ccc(NC(C)=O)cc2)c(C)s1,test_scaffolds
CNc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)cs1,test_scaffolds
CCCC(=O)Nc1ccc(-c2csc(NC)n2)cc1,test_scaffolds
CCCC(=O)Nc1ccc(-c2nc(NC)sc2C)cc1,test_scaffolds
CC(=O)Nc1ccc(-c2nc(N(C)C)sc2C)cc1,test_scaffolds
CCN(C(=O)c1cc2cc(F)ccc2nc1C)c1cccc(C)c1,test_scaffolds
CCN(C(=O)c1cc2cc(F)ccc2nc1C)c1ccccc1,test_scaffolds
O=C1CCCCC1Sc1nnnn1-c1ccc(Cl)cc1,test_scaffolds
CC(NC(=O)c1ccc2c(c1)CCC2)c1ccccn1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NC1CCCCCC1,test_scaffolds
O=C(CCc1ccco1)Nc1cccc(C(=O)NC2CC2)c1,test_scaffolds
COCCn1c(Cc2ccccc2)nnc1SC(C)C#N,test_scaffolds
O=C(CSc1nc(-c2cccs2)n[nH]1)c1ccc2c(c1)OCO2,test_scaffolds
O=C(Cn1c(-c2cscn2)nc2ccccc21)NCc1ccco1,test_scaffolds
Nc1cc(=O)[nH]c(SCc2cc(=O)n3ccsc3n2)n1,test_scaffolds
O=C1CN(C(=O)CSc2nnnn2C2CC2)c2ccccc2N1,test_scaffolds
COC(=O)C(C)Sc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
COc1ccc(-c2nnc(SCc3nnc(C)o3)o2)cc1OC,test_scaffolds
CN(Cc1cccs1)C(=O)CSc1nnnn1C1CCCC1,test_scaffolds
O=C(CSc1nnnn1C1CCCC1)N1CCc2ccccc21,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(Cl)cc1C(N)=O,test_scaffolds
CC(Nc1cccc(C(=O)NC2CC2)c1)c1nnc(-c2ccccc2)o1,test_scaffolds
COC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
O=C(c1cc(-c2csc(NC3CCCC3)n2)c[nH]1)N1CCCC1,test_scaffolds
Clc1ccc(-c2nnc(CSc3nnnn3C3CC3)o2)cc1,test_scaffolds
N#Cc1c2n(c(=O)n(CC(=O)N3CCCCCC3)c1=O)CCCCC2,test_scaffolds
C#CCNC(=O)CSc1nc2ccccc2n1-c1ccccc1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1C(=O)CCc1ccsc1,test_scaffolds
c1ccc(-c2nnc(SCc3nnc(-c4ccco4)o3)o2)cc1,test_scaffolds
Cc1nnc(CSc2nnc(-c3ccccc3)o2)o1,test_scaffolds
CC(NC(=O)CSc1nnc(-c2ccccc2)o1)c1cccs1,test_scaffolds
O=C(Nn1cnnc1)C1CC(=O)N(C2CCCC2)C1,test_scaffolds
CCN(C(=O)C1CC(=O)N(C2CCCC2)C1)C1CCCCC1,test_scaffolds
CC(NC(=O)COc1ccccc1C#N)c1cc2ccccc2o1,test_scaffolds
Cc1ccccc1CN(C)C(=O)Cc1c[nH]c2ccccc12,test_scaffolds
O=C(Cn1ncc2ccccc2c1=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1F,test_scaffolds
O=C(Cc1noc2ccccc12)Nc1ccc2c(c1)CCC2,test_scaffolds
CC1CC(C)CN(C(=O)CCC(=O)NCc2ccc3c(c2)OCO3)C1,test_scaffolds
Cc1ccc(C)c(-c2nn(CC(=O)NC3CC3)c(=O)c3ccccc23)c1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3ccncc3)CC2)c1,test_scaffolds
COc1cccc(N2CCN(C(=O)C3CCC(=O)N3)CC2)c1,test_scaffolds
COc1cccc(CC(=O)N2CCN(c3cccc(OC)c3)CC2)c1,test_scaffolds
COc1cccc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)c1,test_scaffolds
O=c1c2ccsc2ncn1Cc1nnc(-c2ccc(Cl)cc2)o1,test_scaffolds
O=C(Nc1ccccc1)C1CC(=O)N(CCc2ccc(F)cc2)C1,test_scaffolds
O=C(Nc1ccc(F)cc1)C1CC(=O)N(CCc2ccc(F)cc2)C1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)cc1,test_scaffolds
Cc1ccccc1NC(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1,test_scaffolds
CCCCNC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCCCCCNC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CC(C)NC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
C=CCN(CC=C)C(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COCCNC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCCCCNC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)Cc2noc3ccccc23)cc1,test_scaffolds
COC(=O)CNC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCN(CC)C(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCCNC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(c1ccco1)N1CCC(C(=O)n2nnc3ccccc32)CC1,test_scaffolds
CC(C)CNC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(NCc1ccccc1F)c1cc2c(s1)CCC2,test_scaffolds
CCC(C)NC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCNC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCCC(C)NC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CC(C)CCNC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COCC(C)NC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCC(CC)NC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)NCc1ccccc1F,test_scaffolds
CCCCN(CC)C(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(CCN1C(=O)COc2ccccc21)NCc1ccccc1F,test_scaffolds
CCOCCCNC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
N#CCCN(CCC#N)C(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CC(C)(C)CC(C)(C)NC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CC(C)CN(CC(C)C)C(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CC(C)OCCCNC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)c1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3ccccc3)CC2=O)c1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3cccc(C)c3C)CC2=O)c1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3ncccn3)CC2=O)c1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3cccc(F)c3)CC2=O)c1,test_scaffolds
COc1cccc(N2CC(C(=O)NC3CCCCCC3)CC2=O)c1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3cccc(C)c3)CC2=O)c1,test_scaffolds
CCc1ccccc1NC(=O)C1CC(=O)N(c2cccc(OC)c2)C1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3ccccc3OC)CC2=O)c1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3ccccc3Cl)CC2=O)c1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3ccc(F)cc3F)CC2=O)c1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3cccc(Cl)c3)CC2=O)c1,test_scaffolds
COc1cccc(NC(=O)C2CC(=O)N(c3cccc(OC)c3)C2)c1,test_scaffolds
CCc1ccc(NC(=O)C2CC(=O)N(c3cccc(OC)c3)C2)cc1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3ccc(C)cc3C)CC2=O)c1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3ccccc3C)CC2=O)c1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3ccc(C#N)cc3)CC2=O)c1,test_scaffolds
COc1cccc(CNC(=O)Cc2ccc(C)cc2)c1,test_scaffolds
COc1cccc(CNC(=O)CC2Oc3ccccc3NC2=O)c1,test_scaffolds
Cc1nnc(SCC(=O)NC(C)c2ccco2)n1C1CC1,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)c2c(C)noc2C(C)C)c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(C(=O)OC)ccc1C,test_scaffolds
CCC(C)NC(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
CN(CCC#N)C(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
CCN(CC)C(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
CC(C)(C)NC(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
CC(C)CNC(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
CC(C)C(C)NC(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
CCNC(=O)C(C)Sc1nnc(NC2CC2)s1,test_scaffolds
CC(C)NC(=O)C(C)Sc1nnc(NC2CC2)s1,test_scaffolds
CC(C)N(C)C(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
C#CCNC(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
CNC(=O)CNC(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
C=CCNC(=O)C(C)Sc1nnc(NC2CC2)s1,test_scaffolds
CC(C)CNC(=O)C(C)Sc1nnc(NC2CC2)s1,test_scaffolds
CCCNC(=O)C(C)Sc1nnc(NC2CC2)s1,test_scaffolds
CC(Sc1nnc(NC2CC2)s1)C(=O)N(C)CCC#N,test_scaffolds
NC(=O)C1CCN(C(=O)CSc2nnc(C3CC3)n2C2CC2)CC1,test_scaffolds
CC1CN(C(=O)CSc2nnc(C3CC3)n2C2CC2)CC(C)O1,test_scaffolds
Cc1ccccc1CN(C)C(=O)CCN1C(=O)COc2ccccc21,test_scaffolds
O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCOCC1,test_scaffolds
Cn1c(CCC(N)=O)nnc1SCc1ccc(-n2cccn2)cc1,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)OCc1cc(C)no1,test_scaffolds
CC(=O)NC(C)c1ccc(C(=O)COC(=O)c2ccoc2C)cc1,test_scaffolds
CCOC(=O)c1c(C)oc2ncn(CC)c(=O)c12,test_scaffolds
CCOC(=O)c1c(C)oc2ncn(Cc3cc(C)no3)c(=O)c12,test_scaffolds
COc1ccccc1CNC(=O)C(C)Sc1nnnn1C(C)(C)C,test_scaffolds
CC(=O)c1c[nH]c(C(=O)OCC(=O)NC(C)c2ccccc2)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)OC(C)C(=O)NCc2ccccc2)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)OC(C)C(=O)NCc2ccc(F)cc2)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)OC(C)C(=O)NCc2ccc(C)cc2)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)OCc2csc(-c3ccsc3)n2)c1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1F,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(C)c(F)c2)no1,test_scaffolds
CC(C)(C)NC(=O)CSc1nnnn1CC1CCCO1,test_scaffolds
CC(Sc1nnnn1CC1CCCO1)C(N)=O,test_scaffolds
CNC(=O)C(C)Sc1nnnn1CC1CCCO1,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3ncccn3)CC2=O)cc1,test_scaffolds
CCc1ccc(N2CC(C(=O)N(C)c3ccccc3)CC2=O)cc1,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3ccccc3C#N)CC2=O)cc1,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3nc(C)cc(C)n3)CC2=O)cc1,test_scaffolds
O=C(COc1ccc2c(c1)CCC2)N1CCN(C(=O)C2CC2)CC1,test_scaffolds
CC(C#N)OC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
O=C(Nc1ncccn1)C1CC(=O)N(c2ccc(Cl)cc2)C1,test_scaffolds
CN(C(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1)c1ccccc1,test_scaffolds
CCN(C(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1)c1ccccc1,test_scaffolds
N#Cc1ccccc1NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1,test_scaffolds
N#Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1,test_scaffolds
Cc1ccc2oc(C(=O)N3CCC(C(N)=O)CC3)cc(=O)c2c1,test_scaffolds
Cc1cc(C(=O)COC(=O)c2cc(Cl)c3c(c2)OCO3)c(C)n1C,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1,test_scaffolds
O=C(OCc1nc2ccccc2o1)c1ccc(O)cc1O,test_scaffolds
COc1cccc(NC(=O)C2CC(=O)N(c3ccc(C)c(C)c3)C2)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3C#N)CC2=O)cc1C,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(C#N)cc3)CC2=O)cc1C,test_scaffolds
O=C(Cn1cnnn1)NC(c1ccc(Cl)cc1)C1CC1,test_scaffolds
CC(NC(=O)COC(=O)c1cccn1C)c1ccc2c(c1)OCCO2,test_scaffolds
O=C(CC1CCCC1)Nc1ccccc1C(=O)N1CCCCC1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)OCc2nc3ccccc3o2)cc1,test_scaffolds
CCCCN1CC(C(=O)Nc2cc(C)on2)CC1=O,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccccc1C(N)=O,test_scaffolds
C=CCNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
C=CCNC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(-n2cnnn2)c1,test_scaffolds
O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-n2cncn2)cc1,test_scaffolds
COc1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
COc1ccc(CNC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccccc1Cl,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccccc2)c(OC)c1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1cccc(Cl)c1,test_scaffolds
CC(=O)NCCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CSc1cccc(NC(=O)CNC(=O)COc2ccccc2)c1,test_scaffolds
CSc1cccc(NC(=O)CC2Sc3ccccc3NC2=O)c1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CNC(=O)COc1ccccc1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccc(Cl)cc1Cl,test_scaffolds
COc1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1OC,test_scaffolds
COc1cc(C(=O)NCCc2cccs2)ccc1OC(F)F,test_scaffolds
CC1CCCCC1NC(=O)CCC(=O)c1ccc(F)cc1,test_scaffolds
COc1ccc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1,test_scaffolds
COc1ccccc1CNC(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
N#Cc1ccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cc1,test_scaffolds
N#Cc1ccc(C(=O)OCc2nc3ccccc3o2)cc1,test_scaffolds
N#Cc1cccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c1,test_scaffolds
O=C(CSc1ncn[nH]1)Nc1ccccc1C(=O)NC1CC1,test_scaffolds
NC(=O)c1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1,test_scaffolds
O=C(c1cncn1-c1ccc(F)cc1)N1CCCCC1,test_scaffolds
Cc1ccn2cc(C(=O)N3CCCCCC3)nc2c1,test_scaffolds
COc1ccc(NC(=O)c2cncn2-c2ccc(F)cc2)cn1,test_scaffolds
CN(Cc1cccs1)C(=O)CSc1nnc(-c2ccccc2)o1,test_scaffolds
Cc1ccc(-n2nnnc2SCc2cccc(C#N)c2)cc1,test_scaffolds
Cc1ccc(-n2nnnc2SC(C)C(=O)NC2CC2)cc1,test_scaffolds
COC(=O)c1ccc(COC(=O)c2nc3nc(C)cc(C)n3n2)cc1,test_scaffolds
COc1ccc(-n2nnnc2SCc2cccc(F)c2)cc1,test_scaffolds
COc1ccc(-n2nnnc2SCc2cccc(C#N)c2)cc1,test_scaffolds
COc1ccc(-n2nnnc2SCc2cccc(OC)c2)cc1,test_scaffolds
O=C(NC1CCCC1)c1cc(Cl)c2c(c1)OCO2,test_scaffolds
CN(Cc1ccccc1F)C(=O)Cc1c[nH]c2ccccc12,test_scaffolds
CN(CC(=O)Nc1ccccc1Cl)C(=O)C1CCC(=O)N1,test_scaffolds
Cc1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1,test_scaffolds
Cc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
O=C(COc1ccccc1)NCC(=O)Nc1cccc(Cl)c1,test_scaffolds
CCOc1ccccc1N1CC(C(=O)Nc2cccc(F)c2)CC1=O,test_scaffolds
O=C(CNS(=O)(=O)c1c(F)cccc1F)Nc1cccc(F)c1,test_scaffolds
O=C(COc1ccccc1)NCC(=O)Nc1cccc(F)c1,test_scaffolds
O=C(Nc1cccc(F)c1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
Cc1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1Cl,test_scaffolds
O=C(Nc1ccc(Cl)cc1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CNC(=O)COc1ccccc1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
CN(CC(=O)Nc1ccccc1F)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
O=C(COc1ccc2oc3ccccc3c2c1)NCc1ccccn1,test_scaffolds
O=C(NC1CC1)C(Sc1nc2ccccc2o1)c1ccccc1,test_scaffolds
CC(C)CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCOc1ccccc1N1CCN(C(=O)C2CCC(=O)N2)CC1,test_scaffolds
Cc1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1C,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)CCC(=O)N(C)Cc2ccc(C)o2)cc1,test_scaffolds
CN(Cc1ccc(Cl)cc1Cl)C(=O)CNC(=O)c1ccco1,test_scaffolds
O=C(Nc1ccc(OC(F)(F)F)cc1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CNC(=O)c1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
Fc1ccc(Cn2nnnc2-c2ccccc2)cc1,test_scaffolds
O=C(Cn1nnnc1-c1ccccc1)N1CCCC1,test_scaffolds
COC1COC2C1OCC2N(C)c1nccc(C2CCCC2)n1,test_scaffolds
O=C1CCCN1c1ccc(-c2csc(-c3ccccn3)n2)cc1,test_scaffolds
c1cc2c(cc1-c1csc(NC3CC3)n1)OCCCO2,test_scaffolds
O=C(Cn1nnnc1-c1ccc(Br)cc1)N1CCCC1,test_scaffolds
O=C1Cc2cc(-c3csc(-c4ccc(O)cc4)n3)ccc2N1,test_scaffolds
CC(=O)NCc1ccc(-c2csc(-c3ccc(O)cc3)n2)cc1,test_scaffolds
CC(=O)Nc1ccc(-c2nc(-c3ccc(O)cc3)sc2C)cc1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(-c3ccc(O)cc3)n2)c(F)c1,test_scaffolds
CC(=O)NCCc1ccc(-c2csc(-c3ccc(O)cc3)n2)cc1,test_scaffolds
CN1C(=O)Cc2cc(-c3csc(-c4ccc(O)cc4)n3)ccc21,test_scaffolds
C=C1C2(C(=O)Nc3nc(C)c(C)s3)CCC(C2)C1(C)C,test_scaffolds
CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CN1CCCC1=O,test_scaffolds
COc1ccc(CC(=O)NCc2ccccc2Cl)c(OC)c1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(C)cc2)c(OC)c1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)Cc2c(C)noc2C)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN(C)C(=O)Cc1c(C)noc1C,test_scaffolds
Cc1cc(C)c(NC(=O)CN(C)C(=O)Cc2c(C)noc2C)c(C)c1,test_scaffolds
NC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1,test_scaffolds
Cc1ccc2nc(CSc3nnnn3Cc3cccs3)cn2c1,test_scaffolds
O=C(OCc1ccccc1Cl)c1cccc(-n2cnnn2)c1,test_scaffolds
O=C(OCc1cccc(Cl)c1)c1cccc(-n2cnnn2)c1,test_scaffolds
Cc1ccc(OCC(=O)N(C)CC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN(C)C(=O)COc1ccc(F)cc1,test_scaffolds
O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1cccc(F)c1,test_scaffolds
CC(C)(C)c1ccc(C(=O)Cn2cnnc2C#N)cc1,test_scaffolds
CCOc1ccc(C(=O)Cn2cnnc2C#N)cc1,test_scaffolds
Cc1cc(C)n(-c2ccc(COC(=O)c3cccnc3)cc2)n1,test_scaffolds
Cc1ccc(OCC(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1,test_scaffolds
CC(Sc1nnnn1C1CC1)C(=O)N1CC(=O)Nc2ccccc21,test_scaffolds
CC(=O)N1CCC(C(=O)N(C)CC(=O)Nc2cccc(F)c2)CC1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1cc2cc(F)ccc2s1,test_scaffolds
CC(=O)NCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
O=C(CNC(=O)c1ccccc1)OCc1ccc(-n2cccn2)cc1,test_scaffolds
Cn1cccc1C1CCCCCN1S(=O)(=O)c1ccc(C#N)cc1,test_scaffolds
Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc(C)c2)cc1,test_scaffolds
O=C(Cn1c(=O)cnc2ccccc21)NCc1nnc2ccccn12,test_scaffolds
COc1ccc(CCN(C)C(=O)c2cnc(C)cn2)cc1OC,test_scaffolds
Cc1ccc(C(=O)CCC(=O)N2CCC(C(N)=O)CC2)s1,test_scaffolds
COc1ccccc1OCCNC(=O)Cc1c(C)noc1C,test_scaffolds
Cc1ccc(OCCN2CC3=C(C2=O)C(C)NC(=O)N3)cc1,test_scaffolds
CC(NC(=O)CNC(=O)c1ccco1)c1ccc(Cl)cc1Cl,test_scaffolds
O=C1CCCN1c1ccc(-c2csc(NCC3CCCO3)n2)cc1,test_scaffolds
O=C(COC(=O)c1ccc(OC(F)(F)F)cc1)Nc1ncccn1,test_scaffolds
O=C(CNC(=O)c1ccccc1F)Nc1ccc2c(c1)OCO2,test_scaffolds
C=CCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
COc1ccccc1CNC(=O)C(C)Sc1nnnn1C,test_scaffolds
Cc1cccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2)c1C,test_scaffolds
CC(=O)NCC(=O)NC1(C(=O)Nc2c(C)cccc2C)CCCCC1,test_scaffolds
Cc1ccccc1NC(=O)C(C)NS(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2O)o1,test_scaffolds
CC(Sc1nnnn1C1CCCC1)C(=O)NCc1cccs1,test_scaffolds
CCOc1ccc(NC(=O)c2cc(C)nc3ccc(F)cc23)cc1,test_scaffolds
CCOc1ccc(NC(=O)c2cc3cc(F)ccc3nc2C)cc1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
COC(=O)c1ccc(CNC(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1,test_scaffolds
CC(C)(C)OC(=O)NCCC(=O)Nc1cccc2cccnc12,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1nnc(C2CCCCC2)s1,test_scaffolds
COc1ccc(Cl)cc1CN(C)C(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)CCOc2cc(C)cc(C)c2)c1C,test_scaffolds
COCc1ccc(C(=O)Nc2cc3c(cc2Cl)OCO3)o1,test_scaffolds
CCc1nnc(NC(=O)Cn2c(C)csc2=O)s1,test_scaffolds
COc1ccc(-c2csc(NC(=O)NC(C)(C)C)n2)c(OC)c1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(NC(C)=O)n2)c(F)c1,test_scaffolds
CC(=O)Nc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)CCOc2cccc(C)c2)c1C,test_scaffolds
COc1ccc(OCCNC(=O)c2cnc3ccccc3n2)cc1,test_scaffolds
CCc1nn2c(=O)cc(CSc3nc4ccccc4o3)nc2s1,test_scaffolds
Cc1cc(NC(=O)CSc2ccccc2Br)no1,test_scaffolds
COc1cc(C(=O)Nc2nnc(C)s2)ccc1OC(F)F,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(C(=O)OC(C)C)cc1,test_scaffolds
CCn1nnc2cc(C(=O)NCc3nnc4ccccn34)ccc21,test_scaffolds
Cc1cc(NC(=O)NC2CCCC(C)C2C)no1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)CCOc2ccc(C)cc2)c1C,test_scaffolds
COC(=O)CC(NC(=O)Cc1ccccc1)c1ccccc1Cl,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)C(C)c2ccc(F)cc2)c1C,test_scaffolds
O=C(CNC(=O)c1ccco1)Nc1ccc2c(c1)OC1(CCCC1)O2,test_scaffolds
FC(F)(F)c1nnc2n1N=C(c1cccc(Cl)c1)CS2,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccc(F)cc1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(C(=O)NCc2ccc(F)cc2)C1,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)csc2=O)c(F)c1,test_scaffolds
Cc1ccc(F)c(NC(=O)Cn2c(C)csc2=O)c1,test_scaffolds
Cc1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
Cc1ccc(CNC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(C#N)c(Cl)c1,test_scaffolds
COc1cccc(CNC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)c1,test_scaffolds
COc1cccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)c1,test_scaffolds
COc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1C,test_scaffolds
CCc1ccc(NC(=O)c2cc3cc(F)ccc3nc2C)cc1,test_scaffolds
CCOC(=O)C1CCCN1S(=O)(=O)c1ccc(CC)cc1,test_scaffolds
CCc1ccccc1NC(=O)c1cc2cc(F)ccc2nc1C,test_scaffolds
CCn1nnnc1NCc1ccc(OCc2ccccc2)cc1,test_scaffolds
Cc1cc(F)ccc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
COCCCNC(=O)Cc1c(C)nc2ccccc2c1C,test_scaffolds
COC(=O)C(C)OC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(OCC#N)cc1,test_scaffolds
COc1cccc(CC(=O)OCc2nc3ccsc3c(=O)[nH]2)c1,test_scaffolds
O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1nnc2ccccn12,test_scaffolds
Cc1sc2ncnc(OCC(=O)N3CCCCC3)c2c1C,test_scaffolds
Cc1cc(C(=O)NCc2nnc3ccccn23)no1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(-c2nccs2)cc1,test_scaffolds
CC(Sc1nnnn1C1CCCC1)C(=O)N1CCc2ccccc21,test_scaffolds
O=C(Cc1noc2ccccc12)Nc1cccc(C(=O)NC2CC2)c1,test_scaffolds
C=CCOC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
O=C(Nc1cccc2ncccc12)c1cccc(-n2cnnn2)c1,test_scaffolds
Cc1cc(C(=O)NCC2COc3ccccc3O2)c(C)s1,test_scaffolds
Cc1cc(C)n(CCCNS(=O)(=O)c2ccc3c(c2)CCC3)n1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)c3cc(=O)[nH]c(=O)[nH]3)c2)cs1,test_scaffolds
COc1ccccc1CN(C)C(=O)c1ccc2nccnc2c1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1nc(-c2ccccn2)cs1,test_scaffolds
Clc1cc(CSc2nnnn2C2CC2)cc2c1OCCO2,test_scaffolds
O=C(CSc1nnnn1C1CC1)c1ccc2c(c1)CCCC2,test_scaffolds
CCCOC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
C#CC(CC)(CC)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3cccc(Cl)c3)nn12,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3ccccc3Cl)nn12,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3ccccc3)nn12,test_scaffolds
Cc1cc2nnc(Sc3ncccn3)n2c2ccccc12,test_scaffolds
Cc1ccnc2nc(C(=O)OCC(=O)N3CCCCCC3)nn12,test_scaffolds
Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)n1C1CC1,test_scaffolds
Cc1cccc(-c2nnc(C(C)Sc3nnnn3C3CC3)o2)c1,test_scaffolds
COc1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1Cl,test_scaffolds
COc1ccc(C)cc1CN(C)C(=O)Cc1c[nH]c2ccccc12,test_scaffolds
CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1cc2ccccc2o1,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)NCCc1ccccc1F,test_scaffolds
COc1ccc(OC)c(C(C)NC(=O)Cc2c[nH]c3ccccc23)c1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2cc(OC)ccc2OC)cc1,test_scaffolds
COc1ccc(OC)c(C(C)NC(=O)Cc2ccccc2OC)c1,test_scaffolds
COc1ccc(OC)c(C(C)NC(=O)Cc2ccccc2F)c1,test_scaffolds
CN(C)C(=O)CNC(=O)c1ccc2ccccc2n1,test_scaffolds
CC(NC(=O)c1cncc(Br)c1)c1ccco1,test_scaffolds
CCn1c(SCC(=O)NC(C)c2ccco2)nnc1-c1ccco1,test_scaffolds
CC(NC(=O)CN1C(=O)CCOc2ccccc21)c1ccco1,test_scaffolds
COc1cc(CNC(=O)Cc2ccc(Cl)cc2)cc(OC)c1OC,test_scaffolds
COc1cc(CNC(=O)Cc2ccccc2C)cc(OC)c1OC,test_scaffolds
Cc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)CCC(=O)N4)n2)cc1,test_scaffolds
COc1ccc(-c2noc(COC(=O)C3CC3)n2)cc1OC,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)OCc1nc2ccccc2o1,test_scaffolds
Cc1ccccc1CNC(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
Cc1ccccc1CNC(=O)C1CCCN(C(=O)OC(C)(C)C)C1,test_scaffolds
O=C(c1cnn(-c2ccccc2)n1)N1CCCC2CCCCC21,test_scaffolds
O=C(Cn1nnc2ccccc2c1=O)N1CCC2CCCCC2C1,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
Cc1cc(C(=O)OCC(=O)N2CCN(c3ncccn3)CC2)c(C)o1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)COc2ccc(C)cc2)cc1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)COc2ccc(F)cc2)cc1,test_scaffolds
Nc1nc(SCC(=O)Nc2cc(Cl)ccc2Cl)n[nH]1,test_scaffolds
O=c1c(=Cc2cccc(F)c2)sc2n1CCCN=2,test_scaffolds
N#Cc1ccc(-c2nc3ccc(Cl)cc3c(=O)n2O)cc1,test_scaffolds
NC(=O)c1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
Cc1ccc(NC(=O)CNC(=O)COc2ccccc2)c(O)c1,test_scaffolds
Cc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)c(O)c1,test_scaffolds
COc1cccc(CNC(=O)CNC(=O)c2ccco2)c1,test_scaffolds
NC(=O)CSc1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
O=c1cc(CSc2nc(-c3cccs3)n[nH]2)nc2sccn12,test_scaffolds
Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)o1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc3ccccc3c2)n[nH]1,test_scaffolds
O=c1[nH]cnc2c1oc1nc(-c3ccccc3)cc(-c3ccco3)c12,test_scaffolds
COc1ccc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1,test_scaffolds
COc1cccc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)c1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)CCC1CCCC1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(C#N)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)c1,test_scaffolds
Cc1cccc(OCC(=O)NCc2c(C)nn(-c3ccccc3)c2C)c1,test_scaffolds
COCc1ccc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)cc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(C#N)c1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccccc1F,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)c2c(C)noc2C)cc1,test_scaffolds
CCc1noc(C)c1C(=O)OCC(=O)NCc1ccc(Cl)cc1,test_scaffolds
O=C(CSc1nnnn1C1CCCC1)N1CCC2CCCCC2C1,test_scaffolds
CCc1nnc(NC(=O)C(C)Oc2ccccc2Cl)s1,test_scaffolds
Cc1sc2nc(C(C)Sc3nnnn3C3CC3)[nH]c(=O)c2c1C,test_scaffolds
Cc1ccc(C)c(OC(C)C(=O)Nc2nnc(C)s2)c1,test_scaffolds
CCc1nnc(NC(=O)C(CC)Oc2ccccc2OC)s1,test_scaffolds
CCc1nnc(NC(=O)C(C)Oc2ccccc2OC)s1,test_scaffolds
COc1cccc(CNC(=O)Cc2ccccc2Cl)c1,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3ccccc3F)nn12,test_scaffolds
Cc1cccc(OC(C)C(=O)Nc2nnc(C)s2)c1,test_scaffolds
CCc1nnc(NC(=O)C(CC)Oc2cccc(C)c2)s1,test_scaffolds
COC(=O)c1cccc(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)Cn2c(C)csc2=O)cc1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
C=CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1,test_scaffolds
COc1ccc(-c2noc(COC(=O)c3ccccc3)n2)cc1OC,test_scaffolds
CN(C)S(=O)(=O)c1cc(NC(=O)C2CCCCC2)ccc1Cl,test_scaffolds
Cc1nc(C)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)s1,test_scaffolds
CS(=O)(=O)c1ccc(-c2csc(-c3cccc(F)c3)n2)cc1,test_scaffolds
CC(Sc1nnnn1C1CC1)c1nnc(-c2ccccc2)o1,test_scaffolds
N#Cc1ccc(CSc2nnc(C3CC3)n2-c2ccccc2)cc1,test_scaffolds
COc1ccc(-c2nnc(C(C)Sc3nnnn3C3CC3)o2)cc1,test_scaffolds
Cc1ccc(-c2nnc(C(C)Sc3nnnn3C3CC3)o2)cc1,test_scaffolds
Cc1cccc(OCCSc2nnc(C)s2)c1,test_scaffolds
COC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
COCCc1nnc2sc(-c3ccco3)nn12,test_scaffolds
Cc1cc(OCC(=O)Nc2ccc3c(c2)OCO3)no1,test_scaffolds
C=CCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2ncccn2)c1C,test_scaffolds
Cn1c(SCc2cscn2)nnc1-c1ccncc1,test_scaffolds
O=C(NC(c1ccc(F)cc1)c1cccs1)c1cnccn1,test_scaffolds
CC1CC(OC(=O)c2ccc(-c3ccc(F)cc3)o2)C(=O)O1,test_scaffolds
COc1ccccc1CC(=O)NC(C)c1ccc(S(N)(=O)=O)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
CC(O)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1,test_scaffolds
CN(CC1COc2ccccc2O1)C(=O)Cc1ccc2c(c1)CCC2,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCCCO2,test_scaffolds
Cc1noc(C)c1CC(=O)NCC12CC3CC(CC(C3)C1)C2,test_scaffolds
O=C(CCc1nc2ccccc2o1)Nc1cccc(C(=O)NC2CC2)c1,test_scaffolds
CCOC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,test_scaffolds
O=C(NC1CCSc2ccccc21)c1ccc(-n2cccn2)cc1,test_scaffolds
Cc1nnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2F)s1,test_scaffolds
Cc1noc(C)c1CC(=O)NCCOc1ccc(Cl)cc1,test_scaffolds
Nc1cc(N)nc(SCC(=O)c2ccc3c(c2)CCCC3)n1,test_scaffolds
Cc1cc(C)c(C#N)c(SCc2cc(=O)n3ccsc3n2)n1,test_scaffolds
COc1ccc(CNC(=O)N2CCc3ccccc3C2)cc1,test_scaffolds
COc1cccc(C(N)=O)c1OCC(=O)N1CCC(C)CC1,test_scaffolds
COc1cccc(C(N)=O)c1OCC(=O)N1CC(C)CC(C)C1,test_scaffolds
Cc1nnc(SCc2cc(Cl)c3c(c2)OCCO3)s1,test_scaffolds
COc1ccc2nc(NC(=O)c3c(C)noc3C)sc2c1,test_scaffolds
Cc1ccc2oc(C(=O)N3CCCCC3)cc(=O)c2c1,test_scaffolds
Cc1nc(Sc2nnnn2C2CCCC2)c2c(C)c(C)sc2n1,test_scaffolds
CN(C)C(=O)CN(C)C(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
COc1ccc(-c2csc(N(C)C)n2)cc1F,test_scaffolds
NC(=O)C1Cc2ccccc2CN1C(=O)Cc1ccc2c(c1)CCC2,test_scaffolds
Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(F)cc1F)c(=O)n2C,test_scaffolds
Cc1nnc2sc(-c3ccc4c(c3)OCCO4)nn2c1=O,test_scaffolds
Cc1nnc2sc(Cc3ccc4c(c3)OCCO4)nn2c1=O,test_scaffolds
CCCc1nnc2n1N=C(c1ccccc1)CS2,test_scaffolds
CC(C)c1nnc2n1N=C(c1ccccc1)CS2,test_scaffolds
COCCc1nnc2n1N=C(c1ccc(Cl)cc1)CS2,test_scaffolds
COCc1nnc2n1N=C(c1ccc(Br)cc1)CS2,test_scaffolds
COC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1N,test_scaffolds
CC(c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1ccc[nH]1,test_scaffolds
CCc1noc(C)c1C(=O)OCC(=O)N1CCCc2ccccc21,test_scaffolds
CC(=O)c1cccc(OCC(=O)Nc2nnc(CC(C)C)s2)c1,test_scaffolds
O=C(COc1ccc2ccccc2c1)NC1CCSc2ccccc21,test_scaffolds
CCOCCOC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
O=C(NCCCNC(=O)c1cccs1)c1ccc2c(c1)OCCO2,test_scaffolds
CC1CC(C)CN(C(=O)COc2ccc(Cl)cc2C(N)=O)C1,test_scaffolds
COc1cc(OC)c(OC)cc1CNC(=O)Cc1ccc(C)cc1,test_scaffolds
CNC(=O)c1ccccc1NC(=O)C1CCCCC1,test_scaffolds
COc1cc(OC)c(OC)cc1CNC(=O)c1ccc[nH]1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
Cn1c(SCC(=O)c2ccc[nH]2)nnc1-c1ccco1,test_scaffolds
Cc1ccc(CCCNC(=O)c2ccc(S(C)(=O)=O)cc2)c(C)c1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCCC1c1ccc2c(c1)OCCCO2,test_scaffolds
Cc1ccc(C(=O)CCC(=O)OCc2nc3ccccc3s2)s1,test_scaffolds
Cc1ccc(NC(=O)COc2ccc(-n3ccnc3)cc2)c(C)c1,test_scaffolds
Cc1cccc(NC(=O)CN(C)C(=O)COc2ccc(F)cc2)c1C,test_scaffolds
Cc1ccc2c(N)c(C(=O)N3CCOCC3)sc2n1,test_scaffolds
Cc1cccc(NC(=O)CN(C)C(=O)C2CCC(=O)N2)c1C,test_scaffolds
CC(=O)c1cc(C(=O)OC(C)C(=O)Nc2ccc(Cl)cn2)n(C)c1,test_scaffolds
Cc1cccc(NC(=O)c2cc3cc(F)ccc3nc2C)n1,test_scaffolds
Cc1ccnc(NC(=O)c2cc3cc(F)ccc3nc2C)c1,test_scaffolds
Cn1c(-c2ccc(C(=O)NCc3cccnc3)s2)nc2ccccc21,test_scaffolds
Cn1c(-c2ccc(C(=O)NCc3ccco3)s2)nc2ccccc21,test_scaffolds
N#Cc1c(C(F)(F)F)cc(C2CC2)nc1SCc1cccnc1,test_scaffolds
COc1ccc(C(=O)COC(=O)c2c(C)oc(C)c2C)c(OC)c1,test_scaffolds
Cc1oc(C)c(C(=O)OC(C)c2nc3ccccc3c(=O)[nH]2)c1C,test_scaffolds
CC(=O)Nc1ccc(C(=O)C(C)OC(=O)c2c(C)oc(C)c2C)cc1,test_scaffolds
COc1ccc(C(=O)COC(=O)c2c(C)oc(C)c2C)cc1F,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
CCOC(=O)C1=C(C)Nc2nc(C#N)c(C#N)n2C1c1ccccc1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
COc1ccc(OCCCC(=O)Nc2ccnn2C2CCCC2)cc1,test_scaffolds
O=C(COC(=O)CNC(=O)C1CCCCC1)NCc1cccs1,test_scaffolds
Cc1csc(SCC(=O)NCCc2c[nH]c3ccccc23)n1,test_scaffolds
Cc1cc(C)c(C(N)=O)c(SCc2cc(=O)n3ccsc3n2)n1,test_scaffolds
Cc1csc2nc(COC(=O)c3cccc(N(C)C)c3)cc(=O)n12,test_scaffolds
O=c1c2ccccc2nnn1Cc1nc(-c2ccc(Cl)cc2)no1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
Cn1c(SCC(=O)c2ccc3c(c2)CCC(=O)N3)nnc1C1CC1,test_scaffolds
O=C(Cn1cnc2sccc2c1=O)c1cccc2ccccc12,test_scaffolds
N#Cc1ccccc1OCc1nnc(-c2ccco2)o1,test_scaffolds
COCCCNC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1ncccn1,test_scaffolds
CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1,test_scaffolds
O=C(Nc1cccc(Oc2ccccc2)c1)C1CCCO1,test_scaffolds
Cc1ccc(-c2cc(NC(=O)C3CCCO3)on2)cc1,test_scaffolds
Cc1cc(C)c(C#N)c(SCc2cc(=O)n3c(C)csc3n2)n1,test_scaffolds
O=C(Nc1ccccc1-n1cccc1)c1ccccc1F,test_scaffolds
OCc1nc2ccccc2n1CCC(O)c1ccccc1,test_scaffolds
OC(CCn1cnc2ccccc21)c1ccccc1,test_scaffolds
Nc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccccc1,test_scaffolds
N#CC(C(=O)Cc1ccc(Br)cc1)c1ccccn1,test_scaffolds
COc1ccc(-c2noc(COC(=O)c3cccc(O)c3)n2)cc1,test_scaffolds
CCCNC(=O)CN(C)C(=O)CSc1ccc2ccccc2n1,test_scaffolds
CC(C)NC(=O)C(C)Sc1ccc2ccccc2n1,test_scaffolds
CC(C)NC(=O)C(C)Sc1nc2ccccc2o1,test_scaffolds
Cc1cccc2c(=O)[nH]c(COC(=O)CCC3CCCC3)nc12,test_scaffolds
Cc1ccc2nc(COC(=O)c3ccc(-n4cncn4)cc3)cn2c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CSc2nc(=O)c(C)n[nH]2)c1,test_scaffolds
Cc1ccc(SC(C)C(=O)Nc2cc(C)on2)c(C)c1,test_scaffolds
Cc1ccccc1CCNC(=O)CSc1nnc(C)n1C,test_scaffolds
Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,test_scaffolds
Cn1c(SCc2cc(-c3ccccc3)on2)nnc1C1CC1,test_scaffolds
Cn1c(SCc2cc(-c3ccco3)on2)nnc1C1CC1,test_scaffolds
CCN(CC)C(=O)c1cccc(-c2cccs2)c1,test_scaffolds
CNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCCNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COc1ccc(C(=O)NC(C)C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCCCNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COc1ccc(C(=O)NCC(C)C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCC(C)NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
C=CCNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COc1ccc(C(=O)NCCO)cc1S(=O)(=O)N1CCCC1,test_scaffolds
COc1ccc(C(=O)NCCCO)cc1S(=O)(=O)N1CCCC1,test_scaffolds
COCCNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCN(CC)C(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1ccc2nc(CSc3ncc(C#N)c(N)n3)cn2c1,test_scaffolds
CCn1c(SCC(=O)N(C)C2CCCCC2)nnc1-c1ccco1,test_scaffolds
CCn1c(SCC(=O)NC2CCC(C)CC2)nnc1-c1ccco1,test_scaffolds
CCn1c(SC(C)C(=O)Nc2ccccc2)nnc1-c1ccco1,test_scaffolds
CCn1nnc2cc(C(=O)Nc3ccc4nc(C)sc4c3)ccc21,test_scaffolds
CN(C)S(=O)(=O)c1ccc(C(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
CN(C)S(=O)(=O)c1cccc(C(=O)NCCCc2ccccc2)c1,test_scaffolds
CN(Cc1ccccc1)C(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
O=C(Cn1cnc2cc(F)ccc2c1=O)NC1CCCC1,test_scaffolds
CN(C(=O)CSc1nnc(-c2ccco2)n1N)c1ccccc1,test_scaffolds
O=C(Cn1cnc2cc(F)ccc2c1=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CCc1ccc(C(=O)Cn2cnc3cc(F)ccc3c2=O)s1,test_scaffolds
COc1ccc(S(=O)(=O)NCC2CCCCC2)cc1,test_scaffolds
CCOC(=O)c1oc2ccccc2c1CSc1nc(N)cc(N)n1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)N(C)c1ccccc1,test_scaffolds
CC(Sc1nc(-c2ccncc2)n[nH]1)C(=O)N(C)c1ccccc1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)NC1CCCc2ccccc21,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccc(Br)cc1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccc(Cl)cc1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1cccc(Cl)c1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccccc1,test_scaffolds
CC1CCCCN1C(=O)C12CCC(C1)C(C)(C)C2=O,test_scaffolds
Cc1noc(C)c1COc1ccc(C(=O)Nc2nccs2)cc1,test_scaffolds
Cc1cc(C(=O)CSc2ncn[nH]2)c(C)n1CCC(C)C,test_scaffolds
Cc1cc(C)cc(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)c1,test_scaffolds
Cc1cc(Br)ccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)N3CCCCCC3)cc2)n1,test_scaffolds
Cc1ccc(C(=O)CSc2n[nH]c(N)n2)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)CSc2n[nH]c(N)n2)c(C)c1,test_scaffolds
Cc1ccc(CNC(=O)Cn2cnc3c(oc4ccccc43)c2=O)cc1,test_scaffolds
Cc1c(Cl)c(CSc2n[nH]c(N)n2)nc2ccccc12,test_scaffolds
COc1ccc(CC(=O)Nc2nc3ccccc3[nH]2)cc1OC,test_scaffolds
COc1ccc(CCNC(=O)c2oc3ccccc3c2N)cc1OC,test_scaffolds
COc1cccc(C=Cc2nc(C#N)c(N3CCCC3)o2)c1,test_scaffolds
COc1ccccc1C=Cc1nc(C#N)c(N2CCCC2)o1,test_scaffolds
CC(NC(=O)COC(=O)c1cccs1)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCC(C(N)=O)CC2)c(C)c1,test_scaffolds
Cc1cccc(N(CCCC(=O)NC2CCCC2)S(C)(=O)=O)c1,test_scaffolds
Cc1ccc(-c2cc(NC(=O)CSc3ncccn3)on2)cc1,test_scaffolds
Cc1cccc(OCCNC(=O)CSc2ncccn2)c1,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCCCC2)cc1C,test_scaffolds
Cc1cc(C)cc(OC(C)C(=O)N2CCCCC2)c1,test_scaffolds
Cc1cc(C)cc(OC(C)C(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
Cc1ccc(N(CCCC(=O)NC2CCCC2)S(C)(=O)=O)cc1,test_scaffolds
COc1ccc(C(=O)OCc2nc3ccccc3o2)cc1OC,test_scaffolds
CC(=O)Nc1ccc(OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,test_scaffolds
CC1CCCCN1C(=O)CSc1n[nH]c(=O)n1C1CC1,test_scaffolds
O=c1[nH]nc(SCCCc2ccccc2)n1C1CC1,test_scaffolds
Cc1nnc(SCC(=O)NC(C)c2cc3ccccc3o2)s1,test_scaffolds
Cc1nnc(SCCOc2ccc(S(N)(=O)=O)cc2)s1,test_scaffolds
CC(NC(=O)CSc1nncs1)c1cc2ccccc2o1,test_scaffolds
Cc1csc(SCC(=O)NCCc2ccccc2C)n1,test_scaffolds
Cc1csc(SCc2nc3c(C)cccc3c(=O)[nH]2)n1,test_scaffolds
CCCCSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1,test_scaffolds
Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1C(=O)NC1CC1,test_scaffolds
CCCC(NC(=O)C(C)Sc1nnnn1C)c1ccccc1,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)csc2=O)cc1C,test_scaffolds
Cc1cc(C(=O)Nc2c(C)cccc2C)c2ccccc2n1,test_scaffolds
Cc1csc(=O)n1CC(=O)NC1CC2CCC1(C)C2(C)C,test_scaffolds
O=C(Nc1cc2c(cc1Br)OCCO2)C1CCCC1,test_scaffolds
COc1ccc(C(=O)OCc2ccc(C#N)cc2)cn1,test_scaffolds
COC(=O)c1ccc(COC(=O)c2ccc(OC)nc2)cc1,test_scaffolds
Nc1nc(SCCSc2cc(Cl)ccc2Cl)n[nH]1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccc(Br)cc1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(C(=O)OCC(=O)c2c(C)[nH]c3ccccc23)cn1,test_scaffolds
COc1ccc(C(=O)OCc2cc(C(C)=O)ccc2OC)cn1,test_scaffolds
Oc1ccc(-n2nnnc2SCc2ccc(Cl)cc2)cc1,test_scaffolds
Oc1ccc(-n2nnnc2SCc2ccc(F)cc2)cc1,test_scaffolds
O=C(CSc1nnnn1-c1ccc(O)cc1)NC1CC1,test_scaffolds
COC(=O)c1cccc(COC(=O)c2ccc(OC)nc2)c1,test_scaffolds
NC(=O)C1CCCCN1C(=O)CSc1nnc(-c2ccccc2)o1,test_scaffolds
NC(=O)C1CCCN(C(=O)CSc2nnc(-c3ccccc3)o2)C1,test_scaffolds
COc1ccc(C(=O)OC(C)C(=O)c2c[nH]c3ccccc23)cn1,test_scaffolds
Oc1ccccc1-c1nc(C=Cc2ccco2)no1,test_scaffolds
Oc1ccc(-n2nnnc2SCC=Cc2ccccc2)cc1,test_scaffolds
COc1ccc(C(=O)OC(C(=O)N(C)C)c2ccccc2)cn1,test_scaffolds
COc1ccc(OC)c(COC(=O)c2ccc(OC)nc2)c1,test_scaffolds
O=C(Nc1cccc(Cl)c1)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
CN(C(=O)CSc1nnc[nH]1)C1CCCc2ccccc21,test_scaffolds
O=C(CCNC(=O)c1ccco1)Nc1ccccc1Cc1ccccc1,test_scaffolds
O=C(CCNS(=O)(=O)c1ccccc1)N1CCc2ccccc2C1,test_scaffolds
CC(=O)c1cc(Cl)ccc1OCC(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
O=C(Nc1ccccc1-c1nc(-c2ccccc2)no1)c1cccnc1,test_scaffolds
O=C(CSc1nnc2[nH]cnn12)Nc1nccs1,test_scaffolds
CC(=O)Nc1cccc(C(=O)OCc2nc3ccccc3o2)c1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OCCSc2ccccc2)cc1,test_scaffolds
Cc1nnc(SCC(=O)N(C)C2CCCc3ccccc32)n1N,test_scaffolds
O=C1CCc2cc(C(=O)Cn3nnc(-c4ccccc4)n3)ccc2N1,test_scaffolds
Cc1noc(C)c1-c1ccc(C(=O)N2CCCCCC2)s1,test_scaffolds
Cc1cc(C(=O)OC(C)C(=O)NC(C)C)c2ccccc2n1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(C(=O)N(CC)CC)cc1,test_scaffolds
O=C(OCc1nc2ccccc2o1)C1COc2ccccc2O1,test_scaffolds
COc1ccc(-c2noc(CSc3nnc4ccccn34)n2)cc1,test_scaffolds
Cn1nc(C(=O)OCc2nc3ccccc3o2)c2ccccc2c1=O,test_scaffolds
NC(=O)N1CCCC(C(=O)OCc2nc3ccccc3s2)C1,test_scaffolds
c1cc(-c2noc(Cn3nnc(-c4ccsc4)n3)n2)cs1,test_scaffolds
N#Cc1ccsc1NC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
Cc1cc(COC(=O)Cc2n[nH]c(=O)c3ccccc23)on1,test_scaffolds
c1csc(-c2noc(CSc3nnnn3C3CCCC3)n2)c1,test_scaffolds
CC(=O)c1ccc(C(=O)OC(C)C(=O)NCc2cccs2)s1,test_scaffolds
Nc1nc(N)nc(COC(=O)C2(c3ccccc3)CCC2)n1,test_scaffolds
Cn1cc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cn1,test_scaffolds
Cc1ccc(C(=O)CSc2nnnn2CC2CCCO2)cc1C,test_scaffolds
Cc1nc2ccc(F)cc2cc1C(=O)N(C)c1ccccc1,test_scaffolds
Cc1nc2ccc(F)cc2cc1C(=O)N(CC(C)C)CC(C)C,test_scaffolds
Cc1nc2ccc(F)cc2cc1C(=O)N1CCCC1,test_scaffolds
COCCCNC(=O)c1cc2cc(F)ccc2nc1C,test_scaffolds
COCCNC(=O)c1cc2cc(F)ccc2nc1C,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1cc2cc(F)ccc2nc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cc3cc(F)ccc3nc2C)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2cc3cc(F)ccc3nc2C)cc1,test_scaffolds
Cc1nc2ccc(F)cc2cc1C(=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1nc2ccc(F)cc2cc1C(=O)Nc1ccc(F)cc1,test_scaffolds
COc1ccc(NC(=O)c2cc3cc(F)ccc3nc2C)cc1,test_scaffolds
Cc1nc2ccc(F)cc2cc1C(=O)Nc1ccc(Cl)cn1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cc3cc(F)ccc3nc2C)c1,test_scaffolds
Cc1nc2ccc(F)cc2cc1C(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
Cc1nc2ccc(F)cc2cc1C(=O)Nc1cccc(Cl)c1,test_scaffolds
COc1cccc(NC(=O)c2cc3cc(F)ccc3nc2C)c1,test_scaffolds
Cc1nc2ccc(F)cc2cc1C(=O)Nc1ccccc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1cc2cc(F)ccc2nc1C,test_scaffolds
Cc1nc2ccc(F)cc2cc1C(=O)Nc1ccccc1C(F)(F)F,test_scaffolds
Cc1nc2ccc(F)cc2cc1C(=O)Nc1ccccc1Cl,test_scaffolds
COc1ccccc1NC(=O)c1cc2cc(F)ccc2nc1C,test_scaffolds
Cc1cc(C(=O)N(C)c2ccccc2)c2cc(F)ccc2n1,test_scaffolds
Cc1cc(C(=O)N(CC(C)C)CC(C)C)c2cc(F)ccc2n1,test_scaffolds
Cc1cc(C(=O)NC(C)(C)C)c2cc(F)ccc2n1,test_scaffolds
COCCNC(=O)c1cc(C)nc2ccc(F)cc12,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1cc(C)nc2ccc(F)cc12,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cc(C)nc3ccc(F)cc23)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2cc(C)nc3ccc(F)cc23)cc1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(F)cc2)c2cc(F)ccc2n1,test_scaffolds
COc1ccc(NC(=O)c2cc(C)nc3ccc(F)cc23)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cc(C)nc3ccc(F)cc23)c1,test_scaffolds
COc1cccc(NC(=O)c2cc(C)nc3ccc(F)cc23)c1,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2)c2cc(F)ccc2n1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1cc(C)nc2ccc(F)cc12,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2Cl)c2cc(F)ccc2n1,test_scaffolds
COc1ccccc1NC(=O)c1cc(C)nc2ccc(F)cc12,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cc(C)nc3ccc(F)cc23)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cc3cc(F)ccc3nc2C)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)c1cc2cc(F)ccc2nc1C,test_scaffolds
Cc1cc(NC(=O)C23CCC(C2)C(C)(C)C3=O)no1,test_scaffolds
Cc1cc(NC(=O)c2ccc(-c3c(C)noc3C)s2)no1,test_scaffolds
Cc1ccc(NC(=O)c2cc(C)nc3ccc(F)cc23)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)c2cc3cc(F)ccc3nc2C)c(C)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1cc(C)nc2ccc(F)cc12,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cc3cc(F)ccc3nc2C)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1cc2cc(F)ccc2nc1C,test_scaffolds
Cc1ccc(NC(=O)c2cc(C)nc3ccc(F)cc23)cc1,test_scaffolds
Cc1ccc(NC(=O)c2cc3cc(F)ccc3nc2C)cc1,test_scaffolds
Cc1ccc(SCCSc2n[nH]c(N)n2)cc1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(C)c(C)c2)c2cc(F)ccc2n1,test_scaffolds
Cc1ccc(NC(=O)c2cc3cc(F)ccc3nc2C)cc1C,test_scaffolds
Cc1ccc(NC(=O)c2cc3cc(F)ccc3nc2C)cc1Cl,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)c1cc2cc(F)ccc2nc1C,test_scaffolds
c1nc(SCc2ccc3c(c2)OCO3)c2[nH]cnc2n1,test_scaffolds
Nc1ccc2nc(C34CC5CC(CC(C5)C3)C4)[nH]c2c1,test_scaffolds
C=CCNS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
CC(=O)Nc1ccc(C=Cc2nc(=O)c3ccccc3o2)cc1,test_scaffolds
COc1ccc(C(=O)Oc2ccccc2NC(C)=O)cc1,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCCCC2)c(C)c1,test_scaffolds
Cc1cccc(NC(=O)CSc2nc3ncccc3[nH]2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)CSc1nc2ncccc2[nH]1,test_scaffolds
Cn1ccnc1SCc1nc2ccccc2c(=O)[nH]1,test_scaffolds
O=C(Nc1nc2cc(Cl)ccc2s1)c1ccco1,test_scaffolds
C#CCNC(=O)CSc1cc(C)c2cccc(C)c2n1,test_scaffolds
CCNC(=O)CNC(=O)CSc1cc(C)c2cccc(C)c2n1,test_scaffolds
Cc1cc(SCC(=O)NCC(=O)N(C)C)nc2c(C)cccc12,test_scaffolds
CCNC(=O)c1cccc(OCCOc2ccccc2)c1,test_scaffolds
CC(C)Cc1n[nH]c(SCc2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
COc1cccc(NC(=O)CSc2nc3ncccc3[nH]2)c1,test_scaffolds
CCOc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1C,test_scaffolds
Cc1cc2ncc(-c3ccc(Br)cc3)c(N)n2n1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3C)CC2=O)cc1C,test_scaffolds
O=C(OCc1nc2ccccc2o1)c1ccc(CO)cc1,test_scaffolds
Cc1nc(-c2cncc(-c3ccccc3)c2)cc(=O)[nH]1,test_scaffolds
Cc1ccc2cc(COC(=O)c3ccco3)c(=O)[nH]c2c1,test_scaffolds
COc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c(OC)c1,test_scaffolds
Cc1ccc(SCc2cc(=O)[nH]c(N3CCOCC3)n2)cc1,test_scaffolds
COc1ccc2[nH]c(=O)c(CN(C(C)=O)C3CCCCC3)cc2c1,test_scaffolds
Cc1cc(=O)[nH]c(SCn2nnc3ccccc3c2=O)n1,test_scaffolds
Cn1c(=O)c2nc(Cc3ccccc3)[nH]c2n(C)c1=O,test_scaffolds
Cn1c(=O)c2[nH]c(C3CCCCC3)nc2n(C)c1=O,test_scaffolds
Cn1c(=O)c2[nH]c(CNC(=O)c3ccccc3)nc2n(C)c1=O,test_scaffolds
CCc1ccc(CNC(=O)CCN2C(=O)COc3ccccc32)cc1,test_scaffolds
COc1ccc(NC(=O)C(C(C)C)N2Cc3ccccc3C2=O)cc1,test_scaffolds
O=C(CSc1nccn1C1CCCC1)Nc1ccccc1,test_scaffolds
Cn1ccnc1SCc1cc(=O)[nH]c2ccccc12,test_scaffolds
O=c1[nH]c(N2CCc3ccccc32)nc2c1CCCC2,test_scaffolds
O=C(c1ccco1)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCC1,test_scaffolds
O=c1c2c([nH]c3ccc(Br)cc13)CCCC2,test_scaffolds
Cc1ccc(CCNc2ncnc3onc(C)c23)cc1,test_scaffolds
COc1ccc(CCNc2ncnc3onc(C)c23)c(OC)c1,test_scaffolds
COc1ccc(OC)c(CCNc2ncnc3onc(C)c23)c1,test_scaffolds
CSc1ccc(CCNc2ncnc3onc(C)c23)cc1,test_scaffolds
Cc1noc2ncnc(NCCc3ccccc3)c12,test_scaffolds
CCC(C)NC(=O)c1c(C)oc2ncn(CC(C)C)c(=O)c12,test_scaffolds
CCCCNC(=O)c1c(C)oc2ncn(CC(C)C)c(=O)c12,test_scaffolds
CCOC(=O)c1c(C)oc2nc(C)nc(N(C)Cc3ccccc3)c12,test_scaffolds
CCOC(=O)c1c(C)oc2nc(C)nc(NCc3ccc(F)cc3)c12,test_scaffolds
CCOC(=O)C(C)NC(=O)c1c(C)oc2ncn(CC(C)C)c(=O)c12,test_scaffolds
CCOC(=O)c1c(C)oc2nc(C)nc(NCc3ccc(C)cc3)c12,test_scaffolds
CC1CCCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)C1,test_scaffolds
CCOC(=O)c1c(C)oc2nc(C)nc(NC(C)c3ccccc3)c12,test_scaffolds
Cc1cc2n(n1)CCCN2C(=O)Nc1cccc(C)c1C,test_scaffolds
COc1ccc(NC(=O)N2CCCn3nc(C)cc32)cc1OC,test_scaffolds
Cc1cc2n(n1)CCCN2C(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
CCOc1ccccc1NC(=O)N1CCCn2nc(C)cc21,test_scaffolds
Cc1cc2n(n1)CCCN2C(=O)Nc1ccccc1C(F)(F)F,test_scaffolds
COC(=O)c1ccc(Cl)cc1NC(=O)N1CCCn2nc(C)cc21,test_scaffolds
Cc1cc2n(n1)CCCN2C(=O)Nc1ccccc1F,test_scaffolds
COc1ccc(C)cc1NC(=O)N1CCCn2nc(C)cc21,test_scaffolds
O=C(NCc1ccc(F)cc1)c1ccc2c(c1)nnn2C1CCCC1,test_scaffolds
COc1ccc(CC(=O)Nc2nnc3n2CCS3)cc1,test_scaffolds
COc1ccc(CC(=O)Nc2nnc3n2CCS3)cc1OC,test_scaffolds
CCOc1ccc(CC(=O)Nc2nnc3n2CCS3)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1nnc2n1CCS2,test_scaffolds
O=C(Cc1ccc(Cl)cc1)Nc1nnc2n1CCS2,test_scaffolds
CCC(C(=O)Nc1nnc2n1CCS2)c1ccccc1,test_scaffolds
Cc1cccc(NC(=O)CCn2cnc3ccccc3c2=O)c1,test_scaffolds
CCc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1,test_scaffolds
Cc1cc(C)cc(NC(=O)CCn2cnc3ccccc3c2=O)c1,test_scaffolds
COc1ccccc1NC(=O)CCn1cnc2ccccc2c1=O,test_scaffolds
O=C(CSc1nccn1C1CCCC1)Nc1cccc(F)c1,test_scaffolds
COc1cccc(NC(=O)CSc2nccn2C2CCCC2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)CSc2nccn2C2CCCC2)cc1,test_scaffolds
Cc1nn2c(C)c(C(=O)NC(C)(C)C)cnc2c1-c1ccc(F)cc1,test_scaffolds
Cc1cccc(C)c1OCc1cc(=O)n2ccsc2n1,test_scaffolds
COc1cccc(OCc2cc(=O)n3cc(C)sc3n2)c1,test_scaffolds
CC(=O)Nc1ccccc1OCc1cc(=O)n2c(C)csc2n1,test_scaffolds
Cc1cn2c(=O)cc(COC(=O)c3ccccc3F)nc2s1,test_scaffolds
CCOc1ccc(C(=O)OCc2cc(=O)n3cc(C)sc3n2)cc1,test_scaffolds
Cc1nn2c(=O)cc(COC(=O)COc3ccccc3C)nc2s1,test_scaffolds
Cc1nn2c(=O)cc(COC(=O)COc3ccc(F)cc3)nc2s1,test_scaffolds
Cn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccco1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)c2ncoc2-c2ccco2)c1,test_scaffolds
CCc1ccccc1NC(=O)c1ncoc1-c1ccco1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1ncoc1-c1ccco1,test_scaffolds
CCOc1ccc(NC(=O)c2ncoc2-c2ccco2)cc1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)c1ncoc1-c1ccco1,test_scaffolds
Cc1ccc(NC(=O)c2ncoc2-c2ccco2)cc1Cl,test_scaffolds
Cc1cc(C)c(NC(=O)c2ncoc2-c2ccco2)c(C)c1,test_scaffolds
COc1ccc(NC(=O)c2ncoc2-c2ccco2)cc1Cl,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2ncoc2-c2ccco2)cc1,test_scaffolds
COc1ccccc1NC(=O)c1ncoc1-c1ccco1,test_scaffolds
O=C(Nc1ccccc1C(F)(F)F)c1ncoc1-c1ccco1,test_scaffolds
Cc1cc2n(n1)CCCN2C(=O)Nc1ccc(C)c(Cl)c1,test_scaffolds
CCc1ccccc1NC(=O)N1CCCn2nc(C)cc21,test_scaffolds
CCOC(=O)c1noc2nc(C)n(CC(=O)NC(C)CC)c(=O)c12,test_scaffolds
O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)nc1n2CCOC1,test_scaffolds
O=C(NCc1ccccc1)c1ccc2c(c1)nc1n2CCOC1,test_scaffolds
COc1cccc(CNC(=O)c2ccc3c(c2)nc2n3CCOC2)c1,test_scaffolds
O=C(NCCCc1ccccc1)c1nn(-c2ccccc2)nc1CO,test_scaffolds
Cc1ccc2oc(=O)n(CCNC(O)=Nc3ccc(C)c(F)c3)c2c1,test_scaffolds
CCc1ccc(CNC(=O)c2ccc3c(c2)nc2n3CCOC2)cc1,test_scaffolds
Nc1nc(=O)c2nnn(Cc3ccccc3Cl)c2[nH]1,test_scaffolds
Nc1nc(SCc2ccccn2)c2nc[nH]c2n1,test_scaffolds
Cc1cccc(CSc2ncnc3[nH]cnc23)n1,test_scaffolds
CC(c1ccccc1)c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1,test_scaffolds
Cc1cccc(CSc2nc(N)nc3[nH]cnc23)n1,test_scaffolds
Nc1nc(SCc2cccnc2)c2nc[nH]c2n1,test_scaffolds
COc1ccc(Cc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1,test_scaffolds
Cn1c(=O)c2nc(SCCc3ccccc3)[nH]c2n(C)c1=O,test_scaffolds
COc1ccc(NC(=O)C(C)N2Cc3ccccc3C2=O)cc1OC,test_scaffolds
Cc1cc(C)cc(NC(=O)C(C)N2Cc3ccccc3C2=O)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)C(C)N2Cc3ccccc3C2=O)cc1,test_scaffolds
Cc1cccc2cc(COC(=O)c3cccnc3)c(=O)[nH]c12,test_scaffolds
O=c1[nH]ncc(N2CCOCC2)c1Br,test_scaffolds
CC(C)NC(=O)NCC1OC(CC(=O)N2CCOCC2)C(O)C1O,test_scaffolds
O=C(NCCc1ccccn1)c1nc2ccccc2c(=O)[nH]1,test_scaffolds
Nc1nc2nnc(-c3ccccc3)c(-c3ccccc3)n2n1,test_scaffolds
COc1ccc(-c2c[nH]c3ccccc3c2=O)cc1,test_scaffolds
Cc1nn(CCC#N)c(C)c1C1C=CC(NC(=O)c2cccs2)C1,test_scaffolds
COCc1cc(=O)[nH]c2c1c(-c1cccs1)nn2C,test_scaffolds
O=C(Cc1csc(-c2ccccc2)n1)Nc1ccccn1,test_scaffolds
CCCCc1c(O)oc2[nH]c(C)nc(=O)c2c1=O,test_scaffolds
O=c1[nH]cnc2nc(N3CCN(c4ccccc4)CC3)sc12,test_scaffolds
COC(=O)c1nc(N)[nH]c(=O)c1-c1ccc(Cl)cc1,test_scaffolds
CN(Cc1ccccc1)C(=O)CSc1nc2ccccc2[nH]1,test_scaffolds
O=C(CCc1n[nH]c(=O)[nH]c1=O)N1CCCCC1,test_scaffolds
Cc1cc(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)n(C)n1,test_scaffolds
O=C(CCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccco1,test_scaffolds
CCCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1,test_scaffolds
COc1ccc(-c2cnc(OCc3ccccc3)c(C#N)n2)cc1OC,test_scaffolds
Cc1cc(=O)[nH]c(SCC(=O)N2CCCCCC2)n1,test_scaffolds
Cc1c(C(=O)OC2CCCCC2)sc2nc[nH]c(=O)c12,test_scaffolds
CCOc1ccc(OCCSc2nc(C)cc(=O)[nH]2)cc1,test_scaffolds
Cc1cc(SCC(=O)NC(C)C)nc2ccccc12,test_scaffolds
Cc1sc2[nH]c(SCC(=O)N3CCCC3)nc(=O)c2c1C,test_scaffolds
CS(=O)(=O)N(Cc1cc2ccccc2[nH]c1=O)C1CCCCC1,test_scaffolds
Cc1cc(=O)[nH]c(SCC(=O)N2CCCc3ccccc32)n1,test_scaffolds
Cc1nc(C)c(C(=O)NC23CC4CC(CC(C4)C2)C3)s1,test_scaffolds
COc1ccc2cc(CCNC(=O)c3cccs3)c(=O)[nH]c2c1,test_scaffolds
COC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2C1c1ccncc1,test_scaffolds
CC1=C(C(=O)OC(C)C)C2(O)C(=O)c3ccccc3C2(O)N1,test_scaffolds
CCc1ccc2[nH]c3nc(C)cc(C)c3c(=O)c2c1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)NC2CC2)Oc2ccc(Cl)cc21,test_scaffolds
COc1ccc2c(-c3ccccc3)cc(=O)[nH]c2c1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)C(C)Sc1n[nH]c(N)n1,test_scaffolds
CC(C)c1nc2sc3c(=O)[nH]cnc3c2c2c1CCC2,test_scaffolds
CC1CCc2c(sc3nc(CSc4ncn[nH]4)[nH]c(=O)c23)C1,test_scaffolds
CCOC(=O)c1ccccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
Cc1cc(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)n1C,test_scaffolds
CCCn1c(C)cc(C(=O)COC(=O)c2ccc[nH]c2=O)c1C,test_scaffolds
Cc1csc(=Nc2[nH]cnc2C(N)=O)n1-c1ccccc1,test_scaffolds
Cc1cc(C)c(C2=NCCN=C(C(F)(F)C(F)F)C2)c(=O)[nH]1,test_scaffolds
OCc1cn(Cc2ccc(F)cc2)c2ccccc12,test_scaffolds
N#Cc1ccccc1Cn1cc(CO)c2ccccc21,test_scaffolds
COC(=O)c1cn(-c2ccccc2N)cc(C(=O)OC)c1=O,test_scaffolds
COC(=O)c1cn(-c2ccc(C)cc2N)cc(C(=O)OC)c1=O,test_scaffolds
COc1ccccc1OCCOc1ccccc1N,test_scaffolds
Nc1ccccc1C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COc1ccc(-c2nc(CC(=O)N3CCCCC3)cs2)cc1OC,test_scaffolds
COc1ccccc1CNC(=O)Cc1csc(-c2ccccn2)n1,test_scaffolds
CNc1snc(C)c1C(=O)OCC(=O)c1cccs1,test_scaffolds
COc1ccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC,test_scaffolds
Cc1cn2c(nc3c2c(=O)n(Cc2ccc(F)cc2)c(=O)n3C)[nH]1,test_scaffolds
Cc1cn2c(nc3c2c(=O)n(Cc2ccccc2Cl)c(=O)n3C)[nH]1,test_scaffolds
C=CCn1c(=O)c2c(nc3oc(-c4ccccc4)cn32)n(C)c1=O,test_scaffolds
Cc1ccccc1C(=O)NCC(=O)NCCc1c[nH]c2ccccc12,test_scaffolds
CC(Sc1nc(N)nc(N)n1)C(=O)N1CCOCC1,test_scaffolds
COc1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
CCOc1ccccc1-n1nnnc1SC1CCCCNC1=O,test_scaffolds
CC(Sc1nc2cc(Cl)ccc2s1)C(=O)N1CCOCC1,test_scaffolds
NC1=Nc2nc3ccccc3n2C(c2ccccc2N2CCCC2)N1,test_scaffolds
CC(Sc1ccccn1)c1nc2ccccc2c(=O)[nH]1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1,test_scaffolds
O=C(Nc1ccc(OC(F)F)cc1)c1ccc(-n2cncn2)cc1,test_scaffolds
Cc1cccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
COc1cccc(CNC(=O)c2nn(-c3ccccc3)cc2OC)c1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1ccc2c(c1)OC(F)(F)O2,test_scaffolds
CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)CC1,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C)cc1)n2C,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(NC(C)=O)cc2)cc1,test_scaffolds
Cc1ccc(NC(=O)NC(C)C(O)c2ccc(O)cc2)cc1Cl,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)Cn1ccccc1=O,test_scaffolds
CC=Cc1ccc(OCC(=O)Nc2cccc3cccnc23)c(OC)c1,test_scaffolds
Cc1cccn2cc(CSc3nc(N)cc(N)n3)nc12,test_scaffolds
Cc1cccc(C(=O)NCC(=O)NCCc2c[nH]c3ccccc23)c1,test_scaffolds
CNc1snc(C)c1C(=O)OCC(=O)c1cccc(OC)c1,test_scaffolds
Cc1cn2c(nc3c2c(=O)n(Cc2ccccc2)c(=O)n3C)[nH]1,test_scaffolds
Cc1[nH]c2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2c1C,test_scaffolds
CCCn1c(=O)c2c(nc3oc(-c4ccccc4)cn32)n(C)c1=O,test_scaffolds
Cc1[nH]c2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2c1C,test_scaffolds
Cc1cn2c(nc3c2c(=O)n(Cc2ccccc2F)c(=O)n3C)[nH]1,test_scaffolds
Cc1cn2c(nc3c2c(=O)n(Cc2ccccc2C)c(=O)n3C)[nH]1,test_scaffolds
FC(F)n1ccnc1CSc1nc2ccc(Cl)cc2[nH]1,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC)c(C)c1)n2C,test_scaffolds
Cc1nc2cc(C(=O)OCC(=O)N(C)C)ccc2n1-c1ccccc1,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC)cc1)n2C,test_scaffolds
O=C(CSc1nccn1C1CC1)NC1CCCCCC1,test_scaffolds
Cc1ccnc(NC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)c1,test_scaffolds
COC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1,test_scaffolds
CN(C)C(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
Cc1cc(C)n2[nH]c(=O)c(Cc3cccnc3)c2n1,test_scaffolds
O=c1[nH]n2c(=O)c3c([nH]c2c1Cc1cccnc1)CCC3,test_scaffolds
O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,test_scaffolds
O=C1NCCCCC1Sc1ncc(C(F)(F)F)cc1Cl,test_scaffolds
Cc1ccccc1-n1nnnc1SCc1ccc(C#N)cc1,test_scaffolds
O=C(Cn1cnnn1)Nc1cc(Cl)ccc1N1CCOCC1,test_scaffolds
CN(Cc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(F)cc1,test_scaffolds
C=C(C)CSc1nnc(NCc2ccco2)s1,test_scaffolds
CC(Sc1nnnn1C)C(=O)N1CCOCC1,test_scaffolds
CC(=O)Nc1ccc(Sc2nc(C)cc(C)c2C#N)cc1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccc(C(F)(F)F)cc1,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)Nc1ccncc1,test_scaffolds
CCCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
O=C(CSc1nnnn1CCc1cccs1)NC1CC1,test_scaffolds
COc1cc(C(=O)N2CCOCC2)ccc1OCc1ccccc1,test_scaffolds
CC1CCN(C(=O)COc2ccc(F)c3c2C(=O)CC3C)CC1,test_scaffolds
CC1CCCN(C(=O)CSc2n[nH]c(=O)n2Cc2ccccc2)C1,test_scaffolds
O=C(CSc1ncc(-c2ccccc2)n1C1CC1)N1CCOCC1,test_scaffolds
CC(Sc1nnc(-c2ccccc2F)o1)C(=O)N1CCOCC1,test_scaffolds
CC(Sc1ncc(-c2ccccc2)n1Cc1ccco1)C(N)=O,test_scaffolds
CCn1c(=O)c2c(nc3n(C4CCCCC4)c(C)c(C)n23)n(C)c1=O,test_scaffolds
Cc1ccc(Cn2c(=O)c3c(nc4[nH]c(C)c(C)n43)n(C)c2=O)cc1,test_scaffolds
O=C(NCc1ccco1)c1c[nH]nc1-c1ccc(F)cc1,test_scaffolds
O=C(Cc1cn2ccsc2n1)N1CCC(Cc2ccccc2)CC1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2nccn2C)on1,test_scaffolds
O=C(CCC(=O)c1cccs1)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CN(C)c1ccc(C(=O)NCCc2cccs2)cc1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(N(C)C)c2)s1,test_scaffolds
Cc1ccc(OCc2nc(C(=O)Nc3cc(C)ccn3)cs2)cc1,test_scaffolds
Cc1nc(CSc2ccc(S(=O)(=O)N(C)C)cn2)cs1,test_scaffolds
CCOc1ccccc1NC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CN(C)S(=O)(=O)Nc1cccc2cccnc12,test_scaffolds
CC(=O)c1ccc(NC(=O)CC(C)n2cncn2)cc1,test_scaffolds
Cc1ccc(NC(=O)CC(C)n2cncn2)c(C)c1,test_scaffolds
Cc1nc(C)n(CC(C)C(=O)Nc2ccc(Cl)c(Cl)c2)n1,test_scaffolds
Cc1nc(C)n(CC(C)C(=O)Nc2cc(Cl)ccc2C)n1,test_scaffolds
Cc1ccc(NC(=O)C(C)Cn2nc(C)nc2C)cc1,test_scaffolds
Cc1nc(C)n(CC(C)C(=O)Nc2ccc(F)cc2)n1,test_scaffolds
CC(Cn1cncn1)C(=O)Nc1ccc(Br)cc1,test_scaffolds
CC(Cn1cncn1)C(=O)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1nc(C)n(CCC(=O)Nc2ccc(Cl)c(Cl)c2)n1,test_scaffolds
Cc1nc(C)n(CCC(=O)Nc2cc(Cl)ccc2C)n1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CCn1nc(C)nc1C,test_scaffolds
Cc1ccc(NC(=O)CCn2nc(C)nc2C)cc1,test_scaffolds
Cc1nc(C)n(CCC(=O)Nc2ccc(Br)cc2)n1,test_scaffolds
Cc1nc(C)n(CCC(=O)Nc2ccc(F)cc2)n1,test_scaffolds
CCOc1ccc(NC(=O)CCn2nc(C)nc2C)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCn2nc(C)nc2C)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCn2nc(C)nc2C)cc1,test_scaffolds
Cc1ccc(NC(=O)CCn2nc(C)nc2C)c(C)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)C(C)Cn2cncn2)cc1,test_scaffolds
Cc1ccc(NC(=O)C(C)Cn2cncn2)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)Cn2nc(C)nc2C)c(C)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)CC(C)n2nc(C)nc2C)cc1,test_scaffolds
Cc1ccc(NC(=O)CC(C)n2nc(C)nc2C)c(C)c1,test_scaffolds
CC1CCN(S(=O)(=O)Nc2ccccn2)CC1,test_scaffolds
Cc1ccnc(NS(=O)(=O)N2CCCCC2)c1,test_scaffolds
Cc1ccnc(NS(=O)(=O)N2CCC(C)CC2)c1,test_scaffolds
COc1ccc(C(=O)NCCn2nc(C)c(Cl)c2C)cc1OC,test_scaffolds
Cc1nn(CCNC(=O)c2ccccc2)c(C)c1Cl,test_scaffolds
Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl,test_scaffolds
Cc1ccc(C(=O)NCCn2nc(C)c(Cl)c2C)cc1,test_scaffolds
CC(CC(=O)Nc1ccc(Cl)c(Cl)c1)n1cncn1,test_scaffolds
CCOc1ccc(NC(=O)CC(C)n2cncn2)cc1,test_scaffolds
O=C(CCn1cncn1)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
O=C(CCn1cncn1)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
CCOC1Sc2nnc(C)n2N=C1c1ccc(F)cc1,test_scaffolds
CCCOC1Sc2nnc(C)n2N=C1c1ccccc1,test_scaffolds
CCCOc1cc(S(=O)(=O)N2CCCC2)c(C)cc1C,test_scaffolds
CCCOc1cc(C)c(C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCCOc1ccc(C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCOc1ccc(S(=O)(=O)n2nnc3ccccc32)c(OCC)c1,test_scaffolds
COc1c(Cl)cc(S(=O)(=O)N2CCCC2)cc1Cl,test_scaffolds
CCOc1cc(C)ccc1S(=O)(=O)N1CCCC1,test_scaffolds
CCOc1cc(C)ccc1S(=O)(=O)n1nnc2ccccc21,test_scaffolds
COc1cc(S(=O)(=O)n2nnc3ccccc32)c(C)cc1C,test_scaffolds
CCOc1cc(C)c(C)cc1S(=O)(=O)n1nnc2ccccc21,test_scaffolds
CCOc1nc(SCC(N)=O)c(C#N)c(-c2ccccc2)c1C#N,test_scaffolds
COc1ccc(-c2nnc3sc(-c4snnc4C)nn23)cc1,test_scaffolds
Cc1c(C(=O)NC(C)c2ccccc2)cnn1-c1ccccn1,test_scaffolds
Cc1c(C(=O)NC(C)c2ccc(Cl)cc2)cnn1-c1ccccn1,test_scaffolds
Cc1c(C(=O)Nc2cccc3ccccc23)cnn1-c1ccccn1,test_scaffolds
CCc1c(C(=O)NC(C)c2ccccc2)cnn1-c1ccccn1,test_scaffolds
Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C,test_scaffolds
Cc1ccc(S(=O)(=O)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1,test_scaffolds
CNc1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)cc2)s1,test_scaffolds
CN(C(=O)CC1Sc2ccccc2NC1=O)c1ccc(Cl)cc1,test_scaffolds
O=C1OCCN1c1nnc(SCc2ccc(F)cc2)s1,test_scaffolds
COC(=O)c1sccc1NC(=O)CSc1ccncc1,test_scaffolds
O=C(NC1CCSc2ccccc21)c1cncc(Br)c1,test_scaffolds
O=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1ccco1,test_scaffolds
O=C(Nc1nc(-c2ccccn2)cs1)c1ccc2[nH]cnc2c1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(F)cc1Cl,test_scaffolds
COc1ccc(C)cc1CC(=O)NCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
Cn1ccnc1C(=O)c1ccc(NC(=O)CC2CC3CCC2C3)cc1,test_scaffolds
O=C(Nc1nc(-c2cccs2)cs1)c1ccc2[nH]cnc2c1,test_scaffolds
O=C(Cn1ccnc1)Nc1ccc2oc3ccccc3c2c1,test_scaffolds
Cc1nc2cc(C(=O)NC(C)(C)C)ccc2n1-c1ccccc1,test_scaffolds
CCOc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1OC,test_scaffolds
CC(=O)Nc1ccc(CC(=O)Nc2nc3ccccc3[nH]2)cc1,test_scaffolds
Cc1ccc(OCc2nc(C(=O)Nc3cccc(C)n3)cs2)cc1,test_scaffolds
N#Cc1ccsc1NC(=O)CNc1ccc(Br)cc1,test_scaffolds
CC(C)(C)CC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
Cc1cccc(N2CCN(c3ccc4nnnn4n3)CC2)c1C,test_scaffolds
O=C(NCc1cccnc1)c1cc(C2CC2)nn1-c1ccccc1,test_scaffolds
Oc1ccccc1N1CCN(c2ccc3nnnn3n2)CC1,test_scaffolds
CNC(=O)c1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
Cc1ccc(OC(C)C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
CC(=O)c1ccc(N2CCN(c3ccc4nnnn4n3)CC2)cc1,test_scaffolds
COc1ccc(CN(C(=O)Cn2nnc3ccccc32)C2CC2)cc1,test_scaffolds
Cc1ccc(Sc2ccc(S(N)(=O)=O)cn2)c(C)c1,test_scaffolds
CC(NC(=O)c1ccc2ccccc2n1)c1cccs1,test_scaffolds
CC(=O)c1cc(C(=O)NC(C)c2ccc(CC(C)C)cc2)n(C)c1,test_scaffolds
CN(CC1COc2ccccc2O1)c1ccc2nnnn2n1,test_scaffolds
c1ccc(-n2nc(Sc3ccc4nnnn4n3)nc2C2CC2)cc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC,test_scaffolds
Cc1cc(C(=O)Nc2cccc3ccccc23)no1,test_scaffolds
Cc1cn2c(nc3c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n3C)[nH]1,test_scaffolds
c1ccn2cc(CSc3nnc(NC4CC4)s3)nc2c1,test_scaffolds
Cc1cn2c(nc3c2c(=O)n(Cc2cccc(Cl)c2)c(=O)n3C)[nH]1,test_scaffolds
CC(=O)C(C)Sc1ncc(-c2ccccc2)n1Cc1ccco1,test_scaffolds
COc1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1C,test_scaffolds
CCOC(=O)Nc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1,test_scaffolds
Cc1ccccc1Cn1c(=O)c2c(nc3[nH]c(C)c(C)n32)n(C)c1=O,test_scaffolds
Cc1cccc(Cn2c(=O)c3c(nc4[nH]c(C)c(C)n43)n(C)c2=O)c1,test_scaffolds
Cc1cccc(-n2c(SCC(=O)N(C)C)nc3ccccc32)c1,test_scaffolds
Cc1sc2nc(-c3cccnc3)nc(-n3ccnc3)c2c1C,test_scaffolds
O=C(Cc1ccc2c(c1)CCO2)Nc1nc2ccccc2[nH]1,test_scaffolds
Cc1ccc2nc(CSc3nnc(-c4cccs4)n3N)cn2c1,test_scaffolds
NS(=O)(=O)c1ccc(Sc2ccc(F)cc2)nc1,test_scaffolds
O=C(Nc1ccc(SCc2cccnc2)cc1)c1ccco1,test_scaffolds
COc1ccccc1C(=O)Nc1n[nH]c(-c2ccc(F)cc2)n1,test_scaffolds
CC(NC(=O)Nc1ccc(Cl)cc1)C(O)c1ccc(O)cc1,test_scaffolds
CCN(CC(=O)NCc1ccc(F)cc1)c1ncnc2ccsc12,test_scaffolds
COc1ccccc1N1CCN(c2ccc3nnnn3n2)CC1,test_scaffolds
CC(Sc1nnc(-c2ccncc2)n1C)C(=O)NCC1CCCO1,test_scaffolds
CC(=O)c1ccccc1-c1cccc(C2OCCO2)c1,test_scaffolds
N#Cc1ccc(-c2cccc(C3OCCO3)c2)cc1,test_scaffolds
CC(CCc1ccccc1)NC(=O)c1ccc(NC(=O)CC#N)cc1,test_scaffolds
CC(=O)NCc1ccc(-c2csc(NC(=O)C(C)C)n2)cc1,test_scaffolds
NC(=O)c1ccccc1NC(=O)Cc1csc(-c2ccccc2)n1,test_scaffolds
COc1ccc(CNC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
CCc1nnc(NC(=O)c2occc2COc2ccccc2)s1,test_scaffolds
O=C1c2ccccc2S(=O)(=O)N1CCc1ccccn1,test_scaffolds
CCn1c(=O)n(CC(=O)Nc2ncccc2C)c2ccccc21,test_scaffolds
Cc1c(Cl)cnc(NC(=O)CSc2ccccn2)c1Cl,test_scaffolds
CCOCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COc1ccc(-c2csc(NC(C)=O)n2)cc1Cl,test_scaffolds
Cn1nc(C(=O)NCCCOCC2CCCO2)c2ccccc2c1=O,test_scaffolds
COc1ccccc1CN(C)C(=O)Cc1ccc(NC(C)=O)cc1,test_scaffolds
COC(=O)c1cn(CC(=O)Nc2ccc(C)cc2O)c2ccccc12,test_scaffolds
Cc1ccc(S(=O)(=O)Oc2cc(C)c3c(C)nn(C)c3n2)cc1,test_scaffolds
N#Cc1ccc(OCC(=O)NCC2(c3ccccc3)CCC2)cc1,test_scaffolds
Cc1nc(NC2CCC(O)CC2)c2c(-c3cccs3)csc2n1,test_scaffolds
CCOC(=O)c1c[nH]c2cc3c(cc2c1=O)OCO3,test_scaffolds
CCOC(=O)c1csc(-n2[nH]c(C)c(CCO)c2=O)n1,test_scaffolds
CC(C)(C)OC(=O)n1cc(Br)c2cccnc21,test_scaffolds
COC(=O)c1cn(-c2ccccc2)cc(C(=O)OC)c1=O,test_scaffolds
COC(=O)c1cn(-c2ccc(C)cc2)cc(C(=O)OC)c1=O,test_scaffolds
COC(=O)c1cn(-c2ccccc2C)cc(C(=O)OC)c1=O,test_scaffolds
COC(=O)c1cn(-c2cc(OC)ccc2OC)cc(C(=O)OC)c1=O,test_scaffolds
COC(=O)c1cn(-c2ccc(OC)cc2OC)cc(C(=O)OC)c1=O,test_scaffolds
COC(=O)c1cn(-c2ccc(C)cc2C)cc(C(=O)OC)c1=O,test_scaffolds
COC(=O)c1cn(-c2cc(C)ccc2C)cc(C(=O)OC)c1=O,test_scaffolds
COC(=O)c1cn(-c2cc(C)cc(C)c2)cc(C(=O)OC)c1=O,test_scaffolds
COC(=O)c1cn(-c2ccc(Cl)cc2)cc(C(=O)OC)c1=O,test_scaffolds
COC(=O)c1cn(-c2ccc(F)cc2)cc(C(=O)OC)c1=O,test_scaffolds
COC(=O)c1ccc(-n2cc(C(=O)OC)c(=O)c(C(=O)OC)c2)cc1,test_scaffolds
COC(=O)c1ccccc1-n1cc(C(=O)OC)c(=O)c(C(=O)OC)c1,test_scaffolds
COC(=O)c1cn(-c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1=O,test_scaffolds
COC(=O)c1cn(-c2ccc(Cl)c(F)c2)cc(C(=O)OC)c1=O,test_scaffolds
COC(=O)c1cn(-c2cccc(Cl)c2C)cc(C(=O)OC)c1=O,test_scaffolds
COC(=O)c1cn(-c2ccc(Cl)cc2C)cc(C(=O)OC)c1=O,test_scaffolds
COC(=O)c1cn(-c2ccccc2O)cc(C(=O)OC)c1=O,test_scaffolds
COCc1nn2c(N)cc(C)nc2c1-c1ccccc1,test_scaffolds
COc1ccc(-c2c(C)nn3c(N)cc(C)nc23)cc1,test_scaffolds
Nc1cc(NC(=O)C2CCCCC2)ccc1Cl,test_scaffolds
Nc1cc(Cl)ccc1NC(=O)C1CCCCC1,test_scaffolds
CC(=O)N1CCC2(CCc3ccc(O)cc3O2)CC1,test_scaffolds
O=C(OC1CCOC1=O)c1sccc1-c1ccccc1,test_scaffolds
CC(=O)N1CCC(C(=O)NCC(=O)Nc2ccc(F)c(F)c2)CC1,test_scaffolds
Cc1nc2cc(F)ccc2cc1C(=O)NCCc1ccco1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1nc(C(C)C)cs1,test_scaffolds
O=C(CSc1nncc(-c2cccs2)n1)NCc1ccccc1,test_scaffolds
O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCCCC1,test_scaffolds
CCOC(=O)CSc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)Nc1cccc(C(=O)NC2CC2)c1,test_scaffolds
CC(NC(C)c1nc(N)nc(N(C)C)n1)c1ccccc1,test_scaffolds
CCOc1ccc(C(=O)C(C)Sc2n[nH]c(N)n2)cc1,test_scaffolds
COC(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
Cc1cc(=O)oc(C)c1C(=O)Nc1ccc2c(c1)CCC2,test_scaffolds
Cc1ccc(CNC(=O)C(C)OC(=O)c2c(C)noc2N)cc1,test_scaffolds
Cc1c(-n2cc(Br)ccc2=O)c(=O)[nH]c2ccccc12,test_scaffolds
CCOC(=O)c1cc(C#N)c(SC(C)C(=O)N2CCCC2)nc1C,test_scaffolds
CC(C)(C)NC(=O)CSc1nnnn1CCc1cccs1,test_scaffolds
Cc1cc(CSc2ncnc3sc(C)c(C)c23)no1,test_scaffolds
NC(=O)c1ccc(OCCOc2cccc(Cl)c2)cc1,test_scaffolds
CCN1CCOc2ccc(NC(=O)C3CC3)cc2C1=O,test_scaffolds
COc1cccc(CC(=O)Nc2nc3c(s2)CCC3)c1,test_scaffolds
CC(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1,test_scaffolds
O=C(Cc1ccccc1)Nc1onc2c1CCCC2,test_scaffolds
Cc1ccc(CC(=O)Nc2onc3c2CCCC3)cc1,test_scaffolds
CC(=O)N1CCc2ccc(NC(=O)C3CCCC3)cc2C1,test_scaffolds
CC(=O)N1CCc2ccc(NC(=O)c3ccco3)cc2C1,test_scaffolds
CCC(=O)N1CCc2ccc(NC(=O)c3ccco3)cc2C1,test_scaffolds
O=C(NCc1ccccc1)c1ncc(-c2ccccc2)o1,test_scaffolds
O=C(Nc1ccccc1)c1ncc(-c2ccccc2)o1,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)C1CCCCC1,test_scaffolds
COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccc(N)cc1,test_scaffolds
CCN1CN=C(Nc2nc(C)c3cc(OC)ccc3n2)NC1,test_scaffolds
O=C(CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3)NCCO,test_scaffolds
O=C(Nc1nnc(C2CCCC2)s1)Nc1ccccc1F,test_scaffolds
CCc1nnc(NC(=O)c2cccc(OC(C)=O)c2)s1,test_scaffolds
COc1ccccc1NC(=O)Nc1nnc(C2CCCC2)s1,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1[nH]nc2c1CCCC2,test_scaffolds
Cc1ccc(OCc2nnc(NC(=O)c3ccccc3F)s2)cc1,test_scaffolds
O=C(c1cccs1)N1CCc2n[nH]c(-c3ccccc3)c2C1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cccc(Cl)c2)s1,test_scaffolds
O=C1CN(C(=O)NCC(=O)N2CCCC2)c2ccccc2N1,test_scaffolds
CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2cccn2C)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)c1cccc2ncccc12,test_scaffolds
Cn1ccnc1C(NC(=O)CSc1nncs1)c1ccccc1,test_scaffolds
COc1cccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,test_scaffolds
Cc1cc(C(=O)NCCn2c(C)nc3ccccc32)c(C)n1C1CC1,test_scaffolds
Cc1cc(NC(=O)CSc2nc(-c3ccc(F)cc3)c[nH]2)no1,test_scaffolds
CN(Cc1ccco1)C(=O)c1c[nH]nc1-c1ccc(Cl)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2C)c1C,test_scaffolds
O=C(CNc1ncnc2sccc12)NCc1ccco1,test_scaffolds
O=C(c1cccs1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,test_scaffolds
CC1c2ccsc2CCN1C(=O)c1ccc(-n2cnnn2)cc1,test_scaffolds
COc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1O,test_scaffolds
COc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1F,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1ccccc1,test_scaffolds
COc1ccc2[nH]c(SCC(=O)NCc3ccccc3F)nc2c1,test_scaffolds
COc1ccccc1NC(=O)Cn1cnc2ccsc2c1=O,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OC(C)C)c(OC)c2)s1,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(C)c1)n2CCOC,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OCCOc2ccc(C#N)cc2)cc1,test_scaffolds
CCOc1cccc2cc(C(C)NC(=O)c3ccco3)oc12,test_scaffolds
NS(=O)(=O)c1ccc(Sc2ccc(F)c(Cl)c2)nc1,test_scaffolds
NS(=O)(=O)c1ccc2c(c1)CCN2Cc1nc2ccccc2[nH]1,test_scaffolds
Cn1c(SCC(=O)Nc2ccon2)nc2ccccc21,test_scaffolds
COc1ccnc(N2CCN(c3ccccc3OC)CC2)n1,test_scaffolds
NS(=O)(=O)c1ccc(Sc2ccc(F)cc2F)nc1,test_scaffolds
Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccncc1,test_scaffolds
Cc1cccc(NC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)n1,test_scaffolds
CC(Sc1ccc2ccccc2n1)C(=O)Nc1ccnn1C(C)C,test_scaffolds
CC1CCCCN1C(=O)c1ccc2c(c1)NC(=O)C1CCCN21,test_scaffolds
Nc1ncnc2sc3c(c12)CCN(C(=O)c1cccnc1)C3,test_scaffolds
Cc1cnc(NC(=O)Cn2cnc3c(cnn3C)c2=O)s1,test_scaffolds
O=C1COc2ccc(C(=O)Nc3ccc(OC(F)F)cc3)cc2N1,test_scaffolds
COc1cccc2sc(NC(=O)c3occc3C)nc12,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)N(C)C)cc1,test_scaffolds
COc1ccc(CCNC(=O)c2cnc(C)cn2)cc1OC,test_scaffolds
Cc1csc(NC(=O)Cn2cnc3c(cnn3C)c2=O)n1,test_scaffolds
CCc1ccccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
CCCC(=O)Nc1nc(-c2ccc(NC(C)=O)cc2F)cs1,test_scaffolds
O=C(NCCOc1ccccc1)c1ccc(Cn2cccn2)cc1,test_scaffolds
COc1cccc(-c2noc(CSc3nnc4ccccn34)n2)c1,test_scaffolds
CC(Sc1nc(N)nc(N)n1)C(=O)N1CCc2ccccc21,test_scaffolds
Cc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,test_scaffolds
O=C(CCc1ccco1)Nc1nc2c(F)cc(F)cc2s1,test_scaffolds
CC(NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1cccc(F)c1,test_scaffolds
O=C(Nc1nc2c(s1)CCCC2)C1Cc2ccccc2O1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
COc1ccc(C)cc1NC(=O)C(C)OC(=O)c1cccs1,test_scaffolds
Cc1cccc(NC(=O)N(C)Cc2ccc3c(c2)OCCO3)c1,test_scaffolds
COc1ccc(OC)c(C2CCCN2C(=O)c2ccc(F)c(F)c2)c1,test_scaffolds
O=C(CNC(=O)c1ccco1)Nc1cccc(C(=O)NC2CC2)c1,test_scaffolds
CSc1ccc(OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)Nc2nc3c(s2)CCC3)cc1,test_scaffolds
Cc1cc(=O)[nH]c(SCCOc2ccc(F)cc2)n1,test_scaffolds
COc1cc(NC(=O)C2Cc3ccccc3O2)cc(OC)c1,test_scaffolds
COc1ccc(NC(=O)C2Cc3ccccc3O2)cc1OC,test_scaffolds
COc1cc(C)c(NC(=O)C2Cc3ccccc3O2)cc1OC,test_scaffolds
O=C1COc2ccc(C(=O)Nc3ccccc3O)cc2N1,test_scaffolds
COc1ccc(C)cc1NC(=O)Cn1cnc2ccsc2c1=O,test_scaffolds
COc1cc(NC(=O)c2ccc(-n3cncn3)cc2)cc(OC)c1,test_scaffolds
Cc1ccc(C(=O)Nc2nc3ccc(F)cc3s2)o1,test_scaffolds
CCN(CC(=O)Nc1c(F)cccc1F)c1ncnc2sccc12,test_scaffolds
COc1ccc(C(=O)CSc2n[nH]c(N)n2)cc1F,test_scaffolds
NC(=O)c1ccc(NC(=O)c2cc3ccc(F)cc3s2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)C(C)OC(=O)c1ccc(C)s1,test_scaffolds
CC(OC(=O)c1cccs1)C(=O)Nc1ccccc1OC(F)F,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1ccc(F)cc1,test_scaffolds
C=CCn1c(C)cc(-c2csc(NC(=O)c3ccccn3)n2)c1C,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccccc1SCC(N)=O,test_scaffolds
Cc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)c(O)c1,test_scaffolds
Cc1cc(=O)[nH]c(SCCOc2ccccc2C#N)n1,test_scaffolds
O=C1COc2ccc(C(=O)Nc3ccccc3Cl)cc2N1,test_scaffolds
O=C1COc2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc2N1,test_scaffolds
COc1ccc(Cl)cc1CC(=O)NC(C(N)=O)c1ccccc1,test_scaffolds
Cc1csc2nc(CSc3nncn3C3CC3)cc(=O)n12,test_scaffolds
Cc1cnc(C(=O)NC(c2ccccc2)c2cccs2)cn1,test_scaffolds
Cc1cc(=O)[nH]c(SCCOc2ccccc2CO)n1,test_scaffolds
CC(C)NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
O=C(Cn1c(=O)cnc2ccccc21)N1CCc2ccccc2C1,test_scaffolds
Cc1nnc(CSc2nnc(COc3ccccc3Cl)o2)o1,test_scaffolds
Cc1noc(C)c1CC(=O)OCC(=O)c1ccc(Cl)cc1Cl,test_scaffolds
Cc1nn(S(C)(=O)=O)c(C)c1S(=O)(=O)N1CCCC1,test_scaffolds
CC(=O)Nc1nc(CSc2nnc(-c3ccncc3)n2C)cs1,test_scaffolds
Cc1nn(-c2ccccc2)nc1C(=O)Nc1cccc(-n2cnnn2)c1,test_scaffolds
O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccccn1,test_scaffolds
O=C(NCCc1cccs1)c1cncc(Br)c1,test_scaffolds
O=C(NCCc1cccs1)c1cc(F)cc(F)c1,test_scaffolds
C=CCN(CC(=O)Nc1cccc(C)c1)S(=O)(=O)c1ccccc1,test_scaffolds
COc1ccccc1CNC(=O)Cc1c(F)c(F)c(F)c(F)c1F,test_scaffolds
N#Cc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2csc(-c3ccccn3)n2)cc1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OC(F)(F)F)cc2)s1,test_scaffolds
Cc1cnc(NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)s1,test_scaffolds
O=C(OCc1cc2ccccc2[nH]c1=O)c1cccnc1,test_scaffolds
COc1ccc2c(C)c(CCC(=O)Nc3ncccn3)c(=O)oc2c1,test_scaffolds
O=C(NCCc1c[nH]c2ccccc12)c1c[nH]c2ccccc12,test_scaffolds
CC(=O)Oc1ccc2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
COC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
Cc1cc(C)c(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)c(C)c1,test_scaffolds
CC(=O)Nc1nc(-c2ccc(NC(=O)CC(C)C)cc2)cs1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(C)CC2)c2c1C(C)CC2=O,test_scaffolds
COC(=O)c1c(C)cccc1NC(=O)c1c(C)noc1C,test_scaffolds
CC1=Nc2ccccc2N=C2CC(C)(C)CC(=O)C12,test_scaffolds
Cc1ccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)cc1,test_scaffolds
N#Cc1ccc(OC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cc1,test_scaffolds
CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cc(C)on1,test_scaffolds
Fc1ccccc1OCCNc1ccc2nnnn2n1,test_scaffolds
N#Cc1c(CSc2nnc(-c3cccnc3)o2)cn2ccccc12,test_scaffolds
CCC(=O)N1CCCc2cc(NC(=O)Cc3cccc(C)c3)ccc21,test_scaffolds
O=C(Nc1nnc(COc2ccccc2)s1)c1ccc(F)cc1,test_scaffolds
Cc1nn(C(=O)C2CCCC2)c(C)c1S(=O)(=O)N1CCOCC1,test_scaffolds
CC(=O)n1nc(C)c(S(=O)(=O)N2CCCC2)c1C,test_scaffolds
O=C(Cc1csc(-c2ccccn2)n1)NCc1ccc(F)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2n[nH]c(=O)n2C2CC2)c1C,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1nnc(Cc2ccccc2)s1,test_scaffolds
Cc1ccc(CNC(=O)CSc2ncc(-c3ccccc3)[nH]2)cc1,test_scaffolds
O=C(NCCCN1CCCC1=O)c1ccc2ccccc2c1,test_scaffolds
CCOC(=O)c1sc2[nH]c(=O)n(CCO)c(=O)c2c1C,test_scaffolds
COc1cccc(OC)c1OC(=O)c1cccc(NC(C)=O)c1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
CN(CCOc1ccc(F)cc1)C(=O)c1cc2ccccc2oc1=O,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(NC(=O)C(C)C)cc2)cs1,test_scaffolds
CCCC(=O)Nc1nc(-c2ccc(OC)c(CC#N)c2)cs1,test_scaffolds
Cc1cccc(NC(=O)NC(C)C(O)c2ccc(O)cc2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2n[nH]c(-c3ccccc3)n2)cc1,test_scaffolds
COc1ccccc1C(C)NC(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
CCc1noc(C)c1C(=O)Nc1nc2ccc(OC)cc2s1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
NC(=O)COc1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1,test_scaffolds
O=C(OCc1cc2ccccc2[nH]c1=O)c1ccco1,test_scaffolds
O=c1cc(CSc2ccc(Cl)cc2)nc(N2CCOCC2)[nH]1,test_scaffolds
O=C(CSc1ccccn1)Nc1ccc(-n2cncn2)cc1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)c1cnn(-c2ccccc2)n1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)NCc1ccccc1,test_scaffolds
O=C(Cn1cc(Br)c(=O)[nH]c1=O)NCc1ccco1,test_scaffolds
O=C(NCCCOc1ccccc1F)c1cnccn1,test_scaffolds
CNc1snc(C)c1C(=O)OCC(=O)c1ccc(NC(C)=O)cc1,test_scaffolds
O=C(Nc1nnc(Cc2ccccc2)s1)c1ccc2c(c1)OCO2,test_scaffolds
COc1ccc2[nH]c(=NC(=O)Cc3c(C)noc3C)sc2c1,test_scaffolds
O=C(Nc1ccncc1)c1ccc(NC(=O)c2ccco2)cc1,test_scaffolds
O=C(Nc1n[nH]c(-c2ccccc2)n1)c1cccc(Cl)c1,test_scaffolds
Cc1nc(C2Nc3ccccc3C(=O)N2CC2CCCO2)cs1,test_scaffolds
Cc1ccc(C(C)(C)CC(=O)N2CCN(c3ncccn3)CC2)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cccc(F)c2)c1C,test_scaffolds
COc1ccc2nc(NC(=O)COc3cc(C)on3)sc2c1,test_scaffolds
COc1cccc2sc(NC(=O)COc3cc(C)on3)nc12,test_scaffolds
O=C(NCCCOc1ccccc1)c1cnccn1,test_scaffolds
Cc1nc(SC2CC(C)OC2=O)c2c3c(sc2n1)CCCC3,test_scaffolds
CC1CC(Sc2nc(COc3ccc(Cl)cc3)n[nH]2)C(=O)O1,test_scaffolds
CC(c1nc(N)nc(N(C)C)n1)N1CCc2ccccc21,test_scaffolds
Cc1ccc(SCCNC(=O)COc2cc(C)on2)cc1,test_scaffolds
Cc1cc(OCC(=O)NCCSc2ccccc2)no1,test_scaffolds
Cc1ccc(OCc2nc(C(=O)Nc3ccccn3)cs2)cc1,test_scaffolds
O=C(Cn1ccccc1=O)NCCc1ccc(Cl)cc1,test_scaffolds
Cc1ccoc1C(=O)N1CCN(S(=O)(=O)c2cccs2)CC1,test_scaffolds
CC1c2ccsc2CCN1S(=O)(=O)Cc1ccccc1,test_scaffolds
CNC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,test_scaffolds
CNC(=O)c1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1,test_scaffolds
CCOC(=O)c1sc2nc(C)nc(N3CCCC3C(N)=O)c2c1C,test_scaffolds
NC(=O)c1ccc(NC(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
COc1ccc(C(=O)OC(C)C(=O)Nc2cc(C)on2)cc1OC,test_scaffolds
COc1ccc(O)c(C(=O)OC(C)C(=O)Nc2cc(C)on2)c1,test_scaffolds
O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1ccncc1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)c(C)s1,test_scaffolds
COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccoc2)cc1,test_scaffolds
O=C(NCCc1ccccc1F)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(C)=O)cc1OCC(=O)N1CCCCC1,test_scaffolds
COc1ccccc1CSc1nnnn1-c1ccccc1OC,test_scaffolds
CC1CCc2c(sc3ncnc(SC4CC(C)OC4=O)c23)C1,test_scaffolds
O=C(CCc1nc2ccccc2o1)N1CCN(C(=O)C2CC2)CC1,test_scaffolds
COC(=O)c1ccc(CNC(=O)C2CC2(Cl)Cl)cc1,test_scaffolds
CCc1cc(-n2ccnc2)n2c(nc3ccccc32)c1C#N,test_scaffolds
Cn1ccnc1C(=O)c1ccc(NC(=O)C2CCCC2)cc1,test_scaffolds
COc1cc(NS(C)(=O)=O)c2ncccc2c1,test_scaffolds
COc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ncccc2c1,test_scaffolds
COc1cc(NS(=O)(=O)c2ccc(F)cc2)c2ncccc2c1,test_scaffolds
O=C(CC1Sc2ccc(Cl)cc2NC1=O)Nc1ccncc1,test_scaffolds
Cc1cc(C)n2nc(SCc3nc(N)c4ccccc4n3)nc2n1,test_scaffolds
CC(=O)c1ccc(N2CCN(c3ncccn3)CC2)c(F)c1,test_scaffolds
c1ccc2c(c1)sc1nnc(SCCc3ccncc3)n12,test_scaffolds
CCCc1nc2cc(S(=O)(=O)CC)ccc2o1,test_scaffolds
CCOC(=O)c1sc(Nc2cnn(C)c2C)nc1C,test_scaffolds
N#Cc1nc2ccccc2n1CC(=O)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1ccc(C(=O)Nc2ccccc2Cn2ccnc2)cc1,test_scaffolds
COCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12,test_scaffolds
CCn1c(SCC(N)=O)nnc1-c1cc2ccccc2o1,test_scaffolds
CC(C)(O)c1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
O=C(Cn1c(CCO)nc2ccccc21)c1ccc(Cl)cc1,test_scaffolds
O=C(Cn1c(CCO)nc2ccccc21)c1ccccc1,test_scaffolds
OCCc1nc2ccccc2n1CCCc1ccccc1,test_scaffolds
O=C(Cn1c(-c2ccccc2F)nc2ccccc21)N1CCCC1,test_scaffolds
CC1(C)CC2CC(C)(CN2c2ncnc3[nH]cnc23)C1,test_scaffolds
Cc1ccc2oc(C(=O)NCCc3cccs3)cc2n1,test_scaffolds
CNc1cc(S(=O)(=O)N2CCCC2)ccc1OC,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ccccc2)nc1=O,test_scaffolds
Cc1ccc2oc(C(=O)Nc3nc4ccccc4s3)cc2n1,test_scaffolds
Cc1ccc2oc(C(=O)Nc3nc4c(C)cccc4s3)cc2n1,test_scaffolds
COc1cccc(CC(=O)N2CCN(c3ccccc3)CC2)c1,test_scaffolds
CC(=O)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,test_scaffolds
CCC(=O)N1CCCc2ccc(NC(=O)C3CC3)cc21,test_scaffolds
CCC(=O)n1nc(C)c(S(=O)(=O)N2CCCC2)c1C,test_scaffolds
CCCC(=O)n1nc(C)c(S(=O)(=O)N2CCCC2)c1C,test_scaffolds
Cc1nc2ccc(Cl)cn2c(=O)c1NC(=O)C(C)(C)C,test_scaffolds
CCCCC(=O)Nc1c(C)nc2ccc(Cl)cn2c1=O,test_scaffolds
CC(=O)Nc1c(C)nc2ccc(Cl)cn2c1=O,test_scaffolds
Cc1nc2cccc(C)n2c(=O)c1NC(=O)CC1CCCC1,test_scaffolds
Cc1ccn2c(=O)c(NC(=O)CC3CCCC3)c(C)nc2c1,test_scaffolds
CCC(CC)C(=O)Nc1c(C)nc2cc(C)ccn2c1=O,test_scaffolds
CCCCC(=O)Nc1c(C)nc2cc(C)ccn2c1=O,test_scaffolds
Cc1nc2c(C)cccn2c(=O)c1NC(=O)CC(C)(C)C,test_scaffolds
Cc1nc2c(C)cccn2c(=O)c1NC(=O)CC1CCCC1,test_scaffolds
CCC(CC)C(=O)Nc1c(C)nc2c(C)cccn2c1=O,test_scaffolds
CCCCC(=O)Nc1c(C)nc2c(C)cccn2c1=O,test_scaffolds
COc1ccc2oc(C)c(C(=O)Nc3ccccc3)c2c1,test_scaffolds
CCN1C(=O)Cc2cc(NC(=O)C3CCCC3)ccc21,test_scaffolds
Cc1ccc2ncc(C(=O)NCC(C)C)c(=O)n2c1,test_scaffolds
CCC(C)NC(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
Cc1ccc2ncc(C(=O)NC(C)(C)C)c(=O)n2c1,test_scaffolds
CCn1c(C)cc(C(=O)CSc2nc3ccccc3n2C)c1C,test_scaffolds
CC(NC(=O)CSc1nc2ccccc2n1C)c1cccs1,test_scaffolds
Cc1ccc(CNC(=O)CSc2nc3ccccc3n2C)cc1,test_scaffolds
CC(Sc1nc2ccccc2n1C)C(=O)NCc1ccccc1,test_scaffolds
COc1ccccc1CNC(=O)CSc1nc2ccccc2n1C,test_scaffolds
Cn1c(SCC(=O)N2CCc3ccccc32)nc2ccccc21,test_scaffolds
CN(Cc1cccc(F)c1)C(=O)CSc1nc2ccccc2n1C,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)CSc1nc2ccccc2n1C,test_scaffolds
CN(Cc1cccs1)C(=O)CSc1nc2ccccc2n1C,test_scaffolds
COc1ccc(CNC(=O)CSc2nc3ccccc3n2C)cc1,test_scaffolds
O=C(Nc1nc(C(=O)NCc2cccnc2)cs1)c1ccccc1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3ccc(C#N)cc3)CC2=O)cc1,test_scaffolds
Cc1ccc(C(=O)CCNc2ccc(Cc3ccncc3)cc2)o1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3cc(C)cc(C)c3)CC2=O)cc1,test_scaffolds
COc1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1OC,test_scaffolds
Cc1ccc(C)c2[nH]c(=O)c(CCNC(=O)c3cccs3)cc12,test_scaffolds
Cc1ccc2cc(CCNC(=O)c3cccs3)c(=O)[nH]c2c1C,test_scaffolds
CS(=O)(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1,test_scaffolds
CCS(=O)(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1,test_scaffolds
CNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CC(C)COC(=O)CC1C(=O)NCCN1C(=O)C1CC1,test_scaffolds
CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1,test_scaffolds
Cc1cc2ncn(CCC(=O)N3CCCCCC3)c2cc1C,test_scaffolds
COc1ccc(CC(=O)NC2CCSc3ccccc32)cc1F,test_scaffolds
O=C1COc2ccc(C(=O)Nc3ccccc3)cc2N1,test_scaffolds
CCCCNC(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
O=C(CSc1ncnc2ccsc12)N1CCOCC1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)NCc2ccco2)cc1O,test_scaffolds
CN(CCOc1ccc(Cl)cc1)c1ccc2nnnn2n1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCC(NS(C)(=O)=O)CC1,test_scaffolds
Cc1csc(=O)n1CCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1csc(=O)n1CCC(=O)NC(C)c1cccs1,test_scaffolds
O=C(Nc1n[nH]c(-c2ccccc2)n1)c1ccc(F)cc1,test_scaffolds
CCn1nc(C(=O)N2CCCCCC2)c2ccccc2c1=O,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccccc1C(=O)NCC(F)(F)F,test_scaffolds
CCOC(=O)N1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
CCOC(=O)c1c(CC#N)nc2ccccc2c1C,test_scaffolds
COc1ccccc1CNC(=O)c1cc(Br)c[nH]1,test_scaffolds
Cc1ccnc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1,test_scaffolds
Cc1cnc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)nc1,test_scaffolds
Cc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2C)o1,test_scaffolds
CCOC(=O)c1cnc2cc(F)cc(F)c2c1O,test_scaffolds
CCCCc1nc2cc(S(=O)(=O)CC)ccc2o1,test_scaffolds
COc1ccc(-c2cn3nc(C)cc3nc2C)cc1OC,test_scaffolds
CNC(=O)c1csc(NC(=O)CCCc2ccccc2)n1,test_scaffolds
CC(C)n1nccc1NC(=O)CSc1nnnn1C,test_scaffolds
O=C(Cn1ccccc1=O)NCCc1ccc(Cl)cc1Cl,test_scaffolds
CCn1c(SCC(=O)N2CCCC2)nnc1-c1cccc(C)c1,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1ccccc1Br,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(C)c(F)c2)c1C,test_scaffolds
Cc1ccsc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,test_scaffolds
O=C1OCCC1Sc1nc(COc2ccc(Cl)cc2)n[nH]1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Cl)OCCO3)cc1,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)N1CCN(C(=O)C2CC2)CC1,test_scaffolds
CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1C,test_scaffolds
CCOC(=O)CCC(=O)Nc1nc(-c2cccc(F)c2)cs1,test_scaffolds
CC(C)n1ncc2cc(NC(=O)c3cccs3)cnc21,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2)c1C,test_scaffolds
COc1ccc(Br)c(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
CC(C)n1c(SCC(N)=O)nnc1-c1cc2ccccc2o1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(NC(=O)C(C)C)n2)c(F)c1,test_scaffolds
CNc1snc(C)c1C(=O)OCC(=O)c1ccc(OC)cc1,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1ccc(Br)cc1,test_scaffolds
CC(C)c1n[nH]c(SCc2nc3ccccc3o2)n1,test_scaffolds
O=C(Cn1nnc2ccccc21)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
COc1ccc2[nH]cc(CCNc3ncccn3)c2c1,test_scaffolds
Cc1nnc(O)c(-c2ncc(C(F)(F)F)cc2Cl)c1C,test_scaffolds
CCCC(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1,test_scaffolds
CC(C)C(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1,test_scaffolds
CC(C)(C)C(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1,test_scaffolds
O=C(Nc1ccc(NC(=O)C2CC2)cc1Cl)c1cccs1,test_scaffolds
O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccc2ccccc2c1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)s1,test_scaffolds
COc1ccc(Br)cc1C(=O)Nc1nnc(C)s1,test_scaffolds
Cc1nnc(NC(=O)c2cccc(NC(=O)C3CC3)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OC(C)=O)c(OC)c2)s1,test_scaffolds
COCCCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
CCOC(=O)Cc1[nH]n(-c2nc(C)cc(C)n2)c(=O)c1C,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(OCC)c2)s1,test_scaffolds
O=C(c1cccs1)N1CCc2n[nH]c(-c3ccc(F)cc3)c2C1,test_scaffolds
COc1cccc(N2CCN(c3nc(C)cc(C)n3)CC2)c1,test_scaffolds
O=C(Nc1ccccc1F)C1CC(O)=Nc2nc3ccccc3n21,test_scaffolds
COc1ccccc1C(=O)Nc1nnc(S(C)(=O)=O)s1,test_scaffolds
CCOc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1O,test_scaffolds
COc1cccc(NC(=O)Nc2nnc(C3CCCC3)s2)c1,test_scaffolds
O=C(COc1ccccc1)N1CCc2n[nH]c(-c3ccccc3)c2C1,test_scaffolds
COCc1cc(C)nc(SCC(=O)Nc2nc(C)cs2)c1C#N,test_scaffolds
COc1cccc2c(C)nc(Nc3nc(=O)c4ccccc4[nH]3)nc12,test_scaffolds
O=C(COc1ccccc1)Nc1cc(-c2ccccc2)no1,test_scaffolds
C=CCSc1nnc(NC(=O)c2ccccc2O)s1,test_scaffolds
CCc1ccc2oc(C(=O)Nc3nnc(CC)s3)cc(=O)c2c1,test_scaffolds
O=C(CCNC(=O)c1ccccc1)NCC1(c2ccccc2)CC1,test_scaffolds
O=C(Nc1nnc(Cc2ccccc2)o1)c1cccs1,test_scaffolds
O=C(Nc1nnc(Cc2ccccc2)o1)c1ccco1,test_scaffolds
O=C(Nc1ccccc1C(=O)NC1CCCC1)c1ccccn1,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)N1CCCCC1,test_scaffolds
CC1CCCN(C(=O)COC(=O)c2cccs2)C1,test_scaffolds
CC1CCCCN1C(=O)COC(=O)c1cccs1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)N2CCCC(C)C2)s1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)N2CCCCC2)s1,test_scaffolds
O=C(Nc1nnc(Cc2ccc(F)cc2)o1)c1cccs1,test_scaffolds
O=C(Nc1nnc(Cc2ccc(F)cc2)o1)c1ccco1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCCC(C)C1,test_scaffolds
Cc1ccc(Cc2nnc(NC(=O)c3cccs3)o2)c(C)c1,test_scaffolds
O=c1c2ccsc2ncn1CCS(=O)(=O)N1CCCCC1,test_scaffolds
Cc1ccc(Cc2nnc(NC(=O)c3ccco3)o2)c(C)c1,test_scaffolds
COc1ccc(Cc2nnc(NC(=O)c3cccs3)o2)cc1,test_scaffolds
COc1ccc(Cc2nnc(NC(=O)c3ccco3)o2)cc1,test_scaffolds
Cc1ccc(C)c(C(C)CNC(=O)c2cnccn2)c1,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)N1CCCC(C)C1,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1nccs1,test_scaffolds
O=C(CCc1nnc(-c2ccccc2)o1)N1CCc2ccccc21,test_scaffolds
Cc1ccc2nc(NC(=O)c3cccc(-n4cnnn4)c3)sc2c1,test_scaffolds
NC(=O)C1CCCN(C(=O)COc2ccc(Cl)cc2Cl)C1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
O=C1COc2ccc(C(=O)Nc3ccc(F)cc3F)cc2N1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
O=C1COc2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2N1,test_scaffolds
CC(C)(C)c1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
CCOc1ncccc1C(=O)Nc1c(C)nc2sccn2c1=O,test_scaffolds
CCOc1ncccc1C(=O)Nc1c(C)nc2scc(C)n2c1=O,test_scaffolds
C=CCn1c(SCC(N)=O)nnc1-c1cc2cccc(OC)c2o1,test_scaffolds
COC1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CC1,test_scaffolds
Cc1cnc(NC(=O)Cc2c(C)nn(CC(C)C)c2C)s1,test_scaffolds
O=C(NC1CC1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1,test_scaffolds
COc1ccc(C2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)cc1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OCCOc2ccccc2)cc1,test_scaffolds
CC1CCN(C(=O)CCNC(=O)c2ccco2)CC1,test_scaffolds
CCC(CC)NC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
Cn1nc(C(=O)Nc2ccccc2C(N)=O)c2ccccc2c1=O,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccccc1C(N)=O,test_scaffolds
Cc1csc(=O)n1CCCC(=O)NCc1ccccc1,test_scaffolds
Cc1csc(NC(=O)c2cc(C3CC3)nc3ccccc23)n1,test_scaffolds
COc1cc(CCNC(=O)c2cnccn2)ccc1OC(F)F,test_scaffolds
Cc1ccc(C(NC(=O)c2cnccn2)c2cccs2)cc1,test_scaffolds
CCCNC(=O)CSc1nc2cc(Cl)ccc2o1,test_scaffolds
O=C(CCc1ccc2c(c1)OCO2)NCc1ccccc1F,test_scaffolds
CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)C2CC2)cc1,test_scaffolds
COc1ccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,test_scaffolds
Cc1ccc(C(NC(=O)c2ccco2)C2CC2)cc1,test_scaffolds
CC(C)NC(=O)CSc1nnnn1C1CCCC1,test_scaffolds
N#Cc1ccc(CS(=O)(=O)NCc2ccc3c(c2)OCCO3)cc1,test_scaffolds
CS(=O)(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1,test_scaffolds
COc1ccccc1-n1nnnc1SCc1ccc(C#N)cc1F,test_scaffolds
c1ccc2c(c1)OCC(CNc1ccc3nnnn3n1)O2,test_scaffolds
CCN(CC(=O)NCc1ccc(F)cc1)c1ccc2nnnn2n1,test_scaffolds
c1cc2c(cc1C1CCCN1c1ccc3nnnn3n1)OCCCO2,test_scaffolds
CNc1nc(-c2ccc(CCCNC(C)=O)cc2)cs1,test_scaffolds
Cc1nc(N2CCCC2)sc1C(=O)Nc1ccccc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C3CC3)n[nH]2)c1C,test_scaffolds
COc1ccc(NC(=O)c2cc(C)nc3ccccc23)cc1OC,test_scaffolds
C=CCn1c(SCC(=O)c2cccn2C)nc2sccc2c1=O,test_scaffolds
COc1ccc(CNC(=O)c2cc3cnn(C(C)C)c3nc2C)cc1,test_scaffolds
Cc1ccc(NC(=O)N2CCN(c3ncccn3)CC2)cc1Cl,test_scaffolds
Cc1nn(-c2ccccc2)nc1C(=O)NCCc1cccs1,test_scaffolds
CSc1nc2nc(C)c(CC(=O)NCc3ccco3)c(C)n2n1,test_scaffolds
COC(=O)c1cccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
CCC(C)c1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,test_scaffolds
COc1ccccc1CNC(=O)CCc1ccc2c(c1)OCO2,test_scaffolds
COc1ccccc1CC(=O)NC1CCSc2ccc(F)cc21,test_scaffolds
CN(Cc1ccc2c(c1)OCO2)c1nnnn1-c1ccccc1,test_scaffolds
C=CCc1cc(C(=O)Nc2nnc(CC)s2)cc(OC)c1OC,test_scaffolds
COc1ccc(C(N)=O)c(OCC(=O)N2CC(C)CC(C)C2)c1,test_scaffolds
O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(-n2cncn2)cc1,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1cc2c(cc1Cl)OCCCO2,test_scaffolds
COc1ccccc1CC(=O)Nc1cc2c(cc1Cl)OCCCO2,test_scaffolds
CCOc1ccc(CC(=O)NC2CCSc3ccccc32)cc1,test_scaffolds
CSc1cccc(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
Cc1ccsc1C(=O)NCC1COc2ccccc2O1,test_scaffolds
Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N3CCC3)cc12,test_scaffolds
O=C(Nc1nc2c(ccc3ccccc32)s1)C1CCCO1,test_scaffolds
CN(CCOc1ccccc1)C(=O)c1cc2ccccc2oc1=O,test_scaffolds
Cc1nc(-c2cc(C(=O)N3CCCCC3)n(C)c2)cs1,test_scaffolds
CN(Cc1ccc2c(c1)OCCO2)S(=O)(=O)Cc1ccccc1,test_scaffolds
c1ccc(-n2nnnc2SCc2nc(-c3ccsc3)no2)cc1,test_scaffolds
COc1ccnc(NCCc2ccc(S(N)(=O)=O)cc2)n1,test_scaffolds
CCc1nnc(NC(=O)c2cc(Cl)ccc2F)s1,test_scaffolds
Cc1cnc(NC(=O)CCn2cnc3c(C)cccc3c2=O)s1,test_scaffolds
COc1cccc2sc(NC(=O)c3ccncc3)nc12,test_scaffolds
COC(=O)c1sccc1NC(=O)c1oc2ccc(F)cc2c1C,test_scaffolds
O=C(CC1CCCCC1)NCCn1nc(-c2ccco2)ccc1=O,test_scaffolds
O=C(NCCn1nc(-c2cccs2)ccc1=O)C1CCCC1,test_scaffolds
CC1(C)COc2cc(NC(=O)Cc3cccs3)ccc2NC1=O,test_scaffolds
CN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccco3)cc21,test_scaffolds
CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccco3)cc21,test_scaffolds
C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccco3)cc21,test_scaffolds
CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccco3)cc21,test_scaffolds
CC1(C)COc2ccc(NC(=O)c3ccco3)cc2NC1=O,test_scaffolds
COc1cccc2cc(C(=O)Nc3cc(C)on3)oc12,test_scaffolds
CCOc1cccc2cc(C(=O)Nc3cc(C)on3)oc12,test_scaffolds
CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O,test_scaffolds
O=C1NCCOc2ccc(NS(=O)(=O)C3CCCCC3)cc21,test_scaffolds
CC(C)c1cccc2sc(NC(=O)C3CCCO3)nc12,test_scaffolds
Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)o2)n1,test_scaffolds
NC1=Nc2nc3ccccc3n2C(c2ccncc2)N1,test_scaffolds
Nc1nc2c(c(=O)[nH]1)C(c1cccc(Br)c1)CC(=O)N2,test_scaffolds
O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(F)c1,test_scaffolds
Cc1ccc2oc(C(=O)Nc3nnc(C(C)C)s3)cc(=O)c2c1,test_scaffolds
O=C(Nc1ccc(Oc2ccccc2)cc1)C1CC(O)=Nc2ncnn21,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)Nc2nncs2)o1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)s1,test_scaffolds
CCCOc1ccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1OC,test_scaffolds
COc1ccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)c(OC)c1OC,test_scaffolds
Cc1nc2c(c(=O)[nH]1)C(c1cc(F)ccc1F)CC(=O)N2,test_scaffolds
COc1ccccc1C1CC(=O)Nc2nc(C)[nH]c(=O)c21,test_scaffolds
Cc1nc2c(c(=O)[nH]1)C(c1ccccc1C)CC(=O)N2,test_scaffolds
Cc1nnc(NC(=O)c2cc(=O)c3ccccc3o2)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2cc(=O)c3ccccc3o2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(Cl)cc2)s1,test_scaffolds
Cc1nc2c(c(=O)[nH]1)C(c1cccc(F)c1F)CC(=O)N2,test_scaffolds
Cc1ccc2oc(=Nc3nc(C)cc(O)n3)[nH]c2c1,test_scaffolds
O=C1CCCc2nc(Nc3nc4ccccc4s3)ncc21,test_scaffolds
O=C(Nc1onc2c1CCC2)c1nc2ccccc2s1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1onc2c1CCCC2,test_scaffolds
CSc1ccc(CC(=O)Nc2onc3c2CCCC3)cc1,test_scaffolds
CS(=O)(=O)c1ccc(CC(=O)Nc2onc3c2CCCC3)cc1,test_scaffolds
COc1ccc(CC(=O)Nc2onc3c2CCCC3)cc1,test_scaffolds
CCOc1ccc(CC(=O)Nc2onc3c2CCCC3)cc1,test_scaffolds
Cc1nn2c(=O)[nH]c(SCc3ccccn3)nc2c1-c1ccccc1,test_scaffolds
COc1ccccc1CC(=O)Nc1ccc2c(c1)NC(=O)CS2,test_scaffolds
COc1cc(OC)c(NC(=O)CCc2c(C)noc2C)cc1Cl,test_scaffolds
Fc1ccc(-c2nnc(CSc3nnnn3C3CC3)o2)cc1,test_scaffolds
Cc1csc(=O)n1CCSc1nnnn1Cc1ccccc1,test_scaffolds
CC(NC(=O)c1cc(S(N)(=O)=O)cn1C)c1cc2ccccc2o1,test_scaffolds
O=C(Nc1ccc(F)cc1F)NC1CCC(O)CC1,test_scaffolds
O=C(NC1CCCC1)c1ccccc1NC(=O)C1CC1,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1ccccc1C(=O)NC1CCCC1,test_scaffolds
CC(=O)N1CCCC(C(=O)Nc2cccc3cccnc23)C1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)NC(C(N)=O)c1ccccc1,test_scaffolds
CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3ccc(Cl)cc3Cl)nn12,test_scaffolds
CCOC(=O)c1sc(NC(=O)CCc2c(C)noc2C)nc1C,test_scaffolds
Cc1ccc(-c2cnc(CCC(=O)Nc3nc(C)cs3)o2)cc1,test_scaffolds
CCOC(=O)c1ccccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(OC)c(Cl)c2)cs1,test_scaffolds
O=C(c1cc(Cl)c2c(c1)OCO2)N1CCCCC1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)Cn3ccc(=O)[nH]c3=O)n2)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCCOc2ccccc2F)c1C,test_scaffolds
COCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C1CC(c2nc(-c3cccc(Cl)c3)no2)CN1Cc1ccco1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(Cl)cc2)c1C,test_scaffolds
Cc1ccccc1NC(=O)c1cccc2ncccc12,test_scaffolds
O=C(NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1)C1CCCC1,test_scaffolds
C=CCN(C(=O)c1ccncc1)c1nc2ccccc2s1,test_scaffolds
Cc1ccc(C(NC(=O)Cn2cnnc2C#N)c2cccs2)cc1,test_scaffolds
Cc1nnc(SCC(=O)Nc2c(C#N)oc3ccccc23)n1C,test_scaffolds
Cc1c(C(=O)Cn2cnnc2C#N)sc2ccccc12,test_scaffolds
CCn1c(SCC(=O)Nc2cc(C)no2)nnc1-c1ccco1,test_scaffolds
Cc1ccc(CNC(=O)Cc2ccc(N3CCCC3=O)cc2)n1C,test_scaffolds
COc1ccc(-c2nnc(SCc3nnc(C)o3)o2)c(OC)c1,test_scaffolds
CCOc1cc(C(=O)Nc2nnc(CC)s2)ccc1OC,test_scaffolds
Cc1csc(=O)n1CCSc1ncnc2ccccc12,test_scaffolds
CCNC(=O)c1cccc(NC(=O)c2cc(C)nc3ccccc23)c1,test_scaffolds
Cc1cc(C)c(NC(=O)CNC(=O)C2CCN(C(N)=O)CC2)c(C)c1,test_scaffolds
CC(C)(C)C(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
Cc1nc(C)c(C(=O)OCC(=O)Nc2ccc(Cl)cn2)s1,test_scaffolds
FC(F)(F)c1nnc2sc(-c3c[nH]c4ccccc34)nn12,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c(-c3ccco3)ccnc21,test_scaffolds
Cc1c(C)n(C2CCCCC2)c2ncnc(NCc3cccnc3)c12,test_scaffolds
O=C(Nc1nc[nH]n1)c1ccc2nc(-n3cccc3)sc2c1,test_scaffolds
O=c1[nH]c(=O)n(CC2CCCO2)c2nccc(-c3ccco3)c12,test_scaffolds
Cc1c(C)n(-c2nccs2)c2ncnc(NCc3ccccn3)c12,test_scaffolds
c1ccc(-c2cc3c(nc(N4CCOCC4)n4ncnc34)s2)cc1,test_scaffolds
N#Cc1c(SCCC(N)=O)nc2c(c1C(F)(F)F)CCCC2,test_scaffolds
Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,test_scaffolds
Cc1c(C)n(Cc2ccccn2)c2ncnc(NCc3ccco3)c12,test_scaffolds
c1coc(-c2nnc3sc(-c4cc5ccccc5[nH]4)nn23)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)c1,test_scaffolds
c1ccc(-c2nnc3sc(-c4cccs4)nn23)nc1,test_scaffolds
O=C1CC(C(=O)Nc2cccc(Cl)c2)NC(N2CCCCC2)=N1,test_scaffolds
CSc1nnc(NC(=O)c2cc(=O)c3c(C)cc(C)cc3o2)s1,test_scaffolds
Cc1c(CCC(=O)Nc2ccccc2F)c(=O)oc2cc(O)ccc12,test_scaffolds
CCOC(=O)C1CCN(C(=O)C2CCN(c3ncccn3)CC2)CC1,test_scaffolds
CCOc1ccc(-n2nnc(C(=O)NCc3ccco3)c2N)cc1,test_scaffolds
CC(Sc1ncnc2nc[nH]c12)C(=O)NCCc1cccc(F)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N(C)C)cc1,test_scaffolds
CNC(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)CCCC2,test_scaffolds
Cc1nnc2sc(CCn3c4ccccc4c4ccccc43)nn12,test_scaffolds
N#Cc1c(SCC(N)=O)nc2c(c1C(F)(F)F)CCCC2,test_scaffolds
COC(=O)C(CSc1cc(C)nc2ccc(F)cc12)NC(C)=O,test_scaffolds
CC(C)c1nc2sc3c(=O)n(C)cnc3c2c2c1CCC2,test_scaffolds
COc1ccc2cc(C(=O)NCC(C)C)c(C)nc2c1,test_scaffolds
COc1ccc(C(NC(=O)c2c(C)noc2C)C2CC2)cc1,test_scaffolds
NC(=O)C(Nc1ncnc2sc3c(c12)CCCC3)c1ccccc1,test_scaffolds
Cc1cc(C)c2oc(C(=O)Nc3nnc(C(C)C)s3)cc(=O)c2c1,test_scaffolds
CCc1ccc2oc(C(=O)Nc3nnc(SC)s3)cc(=O)c2c1,test_scaffolds
CC(=O)Nc1ccc2[nH]c(=NC(=O)c3cccnc3)sc2c1,test_scaffolds
COc1cc(SC)ccc1C(=O)Nc1nnc(C)s1,test_scaffolds
Cc1nc2c(c(=O)[nH]1)C(c1ccc(OCC(N)=O)cc1)CC(=O)N2,test_scaffolds
CCCCOc1ccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1,test_scaffolds
CCOc1ccccc1C1CC(=O)Nc2nc(C)[nH]c(=O)c21,test_scaffolds
CCc1nnc(NC(=O)COc2c(C)ccc(C)c2C)s1,test_scaffolds
Cc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)CC(=O)N2,test_scaffolds
COc1cccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)c1,test_scaffolds
Cc1nc2c(c(=O)[nH]1)C(c1ccccc1F)CC(=O)N2,test_scaffolds
COc1ccc(C2(C(=O)Nc3nncs3)CCOCC2)cc1,test_scaffolds
CCc1nnc(NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(Cl)c2)s1,test_scaffolds
Cc1nnc(NC(=O)COc2c(C)ccc(C)c2C)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
CSc1ccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1,test_scaffolds
CCCN1CN=C(Nc2nc3ccccc3o2)NC1,test_scaffolds
Cc1nc2c(c(=O)[nH]1)C(c1ccc(C(F)(F)F)cc1)CC(=O)N2,test_scaffolds
Cc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1Cl)CC(=O)N2,test_scaffolds
C=CCOc1ccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1OC,test_scaffolds
CCOc1ccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1,test_scaffolds
O=C1CC(C(=O)NCCc2ccccc2)n2c(nc3ccccc32)N1,test_scaffolds
NC(=O)Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21,test_scaffolds
Cc1nc2ccc(NC(=O)c3cc(C)n(C)n3)cc2s1,test_scaffolds
Cc1cc(C(=O)Nc2nc3ccc4ccccc4c3s2)nn1C,test_scaffolds
CSc1nc2ccc(NC(=O)c3cc(C)n(C)n3)cc2s1,test_scaffolds
Cc1cc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)nn1C,test_scaffolds
Cc1cc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)nn1C,test_scaffolds
Cc1cc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)nn1C,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)nn1C,test_scaffolds
Cc1cc(C(=O)Nc2nnc(CCSc3ccccc3)o2)nn1C,test_scaffolds
CNS(=O)(=O)c1ccc2[nH]c(=NC(=O)c3ccccn3)sc2c1,test_scaffolds
CCCC(=O)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O,test_scaffolds
Cc1cccc2cc(CN(Cc3ccccc3)C(=O)C(C)C)c(=O)[nH]c12,test_scaffolds
COc1ccc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc1OC,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(Br)cc2)s1,test_scaffolds
C#CCSc1nc2c(c(=O)[nH]1)C(c1cccc(OC)c1)CC(=O)N2,test_scaffolds
CC(C)c1nnc(NC(=O)COc2cccc(Cl)c2)s1,test_scaffolds
COc1cccc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)c1OC,test_scaffolds
Cc1nnc(NC(=O)c2cccc(Cl)c2)s1,test_scaffolds
O=C(COc1ccccc1)Nc1nnc(-c2ccco2)s1,test_scaffolds
Cc1ccc2c(=O)cc(C(=O)Nc3nnc(C)s3)oc2c1,test_scaffolds
COc1ccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2Br)s1,test_scaffolds
COc1cc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)ccc1O,test_scaffolds
CCn1nc(NC(=O)c2cccnc2)c2cc3ccc(C)cc3nc21,test_scaffolds
Nc1nc2c(c(=O)[nH]1)C(c1ccc(Br)cc1)CC(=O)N2,test_scaffolds
Cc1cc(-c2nnc(SCC(=O)Nc3ccccn3)n2N)[nH]n1,test_scaffolds
Cc1cc(-c2nnc(SCC(=O)Nc3cccc(C)n3)n2N)[nH]n1,test_scaffolds
CC(=O)NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21,test_scaffolds
CCC(=O)NCCn1ncc2c(=O)n(Cc3cccc(F)c3)cnc21,test_scaffolds
CCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3nccs3)n12,test_scaffolds
CCc1cc(=O)[nH]c2nnc(SCc3ccccc3)n12,test_scaffolds
CCc1cc(=O)[nH]c2nnc(SCc3cccc(F)c3)n12,test_scaffolds
CCc1cc(=O)[nH]c2nnc(SCc3ccc(F)cc3)n12,test_scaffolds
CCc1cc(=O)[nH]c2nnc(SCc3ccccc3C)n12,test_scaffolds
CCc1cc(=O)[nH]c2nnc(SCc3cccc(C)c3)n12,test_scaffolds
CCc1cc(=O)[nH]c2nnc(SCc3ccc(C)cc3)n12,test_scaffolds
CCc1cc(=O)[nH]c2nnc(SCc3ccc(C(=O)OC)o3)n12,test_scaffolds
CCc1cc(=O)[nH]c2nnc(SCc3ccccc3F)n12,test_scaffolds
CCc1cc(=O)[nH]c2nnc(SCc3ccccn3)n12,test_scaffolds
CCc1cc(=O)[nH]c2nnc(SCc3cc(OC)cc(OC)c3)n12,test_scaffolds
CCc1cc(=O)[nH]c2nnc(SCc3ccc(C(=O)OC)cc3)n12,test_scaffolds
CCc1cc(=O)[nH]c2nnc(SCc3ccc(Cl)cc3)n12,test_scaffolds
CCc1cc(=O)[nH]c2nnc(SCc3ccccc3Cl)n12,test_scaffolds
CCc1cc(=O)[nH]c2nnc(SCc3cccc(Cl)c3)n12,test_scaffolds
CC(C)c1cc(=O)[nH]c2nnc(SCc3ccccc3)n12,test_scaffolds
CC(C)c1cc(=O)[nH]c2nnc(SCc3cccc(F)c3)n12,test_scaffolds
CC(C)c1cc(=O)[nH]c2nnc(SCc3ccc(F)cc3)n12,test_scaffolds
COC(=O)c1ccc(CSc2nnc3[nH]c(=O)cc(C(C)C)n23)o1,test_scaffolds
CC(C)c1cc(=O)[nH]c2nnc(SCc3ccccc3F)n12,test_scaffolds
CC(C)c1cc(=O)[nH]c2nnc(SCc3ccccn3)n12,test_scaffolds
CC(C)c1nnc(NC(=O)Cn2nnc3ccccc3c2=O)s1,test_scaffolds
CCSc1nnc(NC(=O)Cn2nnc3ccccc3c2=O)s1,test_scaffolds
Cn1nnnc1SC(C(=O)NC1CCCCC1)c1ccccc1,test_scaffolds
O=C(Nc1ccccc1C1CC1)c1cccc(F)c1,test_scaffolds
COc1ccc(C(=O)Nc2cc(C(C)=O)ccc2C2CC2)cc1,test_scaffolds
CC(=O)c1ccc(C2CC2)c(NC(=O)c2ccc(C)cc2)c1,test_scaffolds
COc1cc(NC(=O)c2ccccc2F)c(C(=O)C2CC2)cc1OC,test_scaffolds
COc1cc(NC(=O)C2CC2)c(C(O)C2CC2)cc1OC,test_scaffolds
CC1Cc2cc(CNC(=O)c3ccc4c(c3)OCCO4)ccc2O1,test_scaffolds
Cc1ccc(OCCSc2nc(C)cc(=O)[nH]2)cc1,test_scaffolds
CCC(=O)N1CCc2ccc(NC(=O)C3CCCC3)cc2C1,test_scaffolds
CC(C)C(=O)N1CCc2ccc(NC(=O)C3CCCC3)cc2C1,test_scaffolds
CC(C)C(=O)N1CCc2ccc(NC(=O)c3ccco3)cc2C1,test_scaffolds
O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)C1CCCCC1,test_scaffolds
O=C(NCCc1ccccc1)NCC1CC(=O)N(c2ccccc2)C1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(=O)c3ccccc3o2)s1,test_scaffolds
Cc1nnc(NC(=O)CSc2nnnn2Cc2ccccc2)s1,test_scaffolds
CCCc1nnc(NC(=O)C(C)Oc2ccc(OC)cc2)s1,test_scaffolds
CCOc1ccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1OC,test_scaffolds
COc1cc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc(OC)c1OC,test_scaffolds
Cc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1Cl)CC(=O)N2,test_scaffolds
Cc1nc2c(c(=O)[nH]1)C(c1cccc(O)c1)CC(=O)N2,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(Br)c2)s1,test_scaffolds
Cc1nc2c(c(=O)[nH]1)C(c1cc(F)cc(F)c1)CC(=O)N2,test_scaffolds
Cc1ccc(C)c(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)c1,test_scaffolds
CC(=O)Oc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
COc1cccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)c1OC,test_scaffolds
COc1cc(OC)c(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1OC,test_scaffolds
Cc1cc(C)c2oc(C(=O)Nc3nnc(C)s3)cc(=O)c2c1,test_scaffolds
Cc1nnc(NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)s1,test_scaffolds
CCc1ccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1,test_scaffolds
O=C(Nc1ccccc1Cl)C1CCN(c2ncccn2)CC1,test_scaffolds
CCc1nnc(NC(=O)C2CCCN2S(C)(=O)=O)s1,test_scaffolds
CNC(=O)c1ccc(S(=O)(=O)NCC2CCCCC2)cc1,test_scaffolds
Cc1ccc(C(=O)CSc2nc3ccsc3c(=O)n2C)s1,test_scaffolds
COc1ccc(CC(=O)Nc2nc3c(s2)CCC3)c(OC)c1OC,test_scaffolds
C=CCn1c(SCC(=O)c2ccc[nH]2)nc2ccsc2c1=O,test_scaffolds
Cn1c(SCC(=O)c2ccc[nH]2)nc2ccsc2c1=O,test_scaffolds
CC(=O)c1cccc(OCc2cc(-c3ccco3)on2)c1,test_scaffolds
Cc1c(C(=O)CSc2nnnn2C)sc2ccccc12,test_scaffolds
Cc1noc(C)c1CSc1nnc(Cc2ccccc2)c(O)n1,test_scaffolds
Cc1c(C#N)c(NC(=O)CSc2nnc[nH]2)n(C2CCCC2)c1C,test_scaffolds
COC(=O)c1cccc(NC(=O)c2c(C)noc2C)c1,test_scaffolds
CC(C)c1nnc2sc(-c3c[nH]c4ccccc34)nn12,test_scaffolds
CC(=O)Nc1ccc(C(C)=O)cc1OCc1cc(-c2ccco2)on1,test_scaffolds
CCCC(C)NC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
C=CCSc1ccccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CC1CCC(N(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1,test_scaffolds
Cc1nn2c(ncc3c(=O)n(N)ccc32)c1-c1ccccc1,test_scaffolds
O=C(Cc1csc(-c2ccccn2)n1)NCc1ccc(Cl)cc1,test_scaffolds
Cc1nnc(SC(C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)s1,test_scaffolds
Cc1nc2cc(NC(=O)CNC(=O)c3ccccc3Cl)ccc2o1,test_scaffolds
CC1CC(=O)c2c(OCC(=O)NC(C)c3ccccc3)ccc(F)c21,test_scaffolds
CC(=O)c1ccccc1NC(=O)C(C)OC(=O)c1ccc(C)s1,test_scaffolds
O=C(Nc1cccc(F)c1)C1CCN(c2ncccn2)CC1,test_scaffolds
CNC(=O)c1cccc(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
CN(C)C(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1F,test_scaffolds
Cc1ccc(-c2nnc3sc(-c4ccncc4)nn3c2=O)cc1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)NC(CC)c2ccc(C)cc2)c1C,test_scaffolds
COc1ccc(OC)c(NC(=O)C(C)OC(=O)c2ccc(C)s2)c1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CC(C)CC(C)C1,test_scaffolds
Cc1cc(C)c2c(=O)cc(C(=O)Nc3nnc(C(C)C)s3)oc2c1,test_scaffolds
COc1cc(SC)ccc1C(=O)Nc1nncs1,test_scaffolds
Cc1nc2c(c(=O)[nH]1)C(c1ccccc1C(F)(F)F)CC(=O)N2,test_scaffolds
O=C(Nc1ccccc1F)C1CCCN(c2ncnc3[nH]cnc23)C1,test_scaffolds
c1ccc(CC2CCN(c3ncnc4[nH]cnc34)CC2)cc1,test_scaffolds
O=C(Nc1cccc(F)c1)C1CCCN(c2ncnc3[nH]cnc23)C1,test_scaffolds
O=C(Nc1ccccc1)C1CCCN(c2ncnc3[nH]cnc23)C1,test_scaffolds
O=C(CSc1ncnc2nc[nH]c12)NCCc1ccc(Cl)cc1,test_scaffolds
Cn1c(Nc2ccccc2)nc(=O)c2ccccc21,test_scaffolds
COc1ccc(C)c2c1N(Cc1cccnc1)C(=O)C2=O,test_scaffolds
O=C(Nc1ccncc1)c1cc2cc(Br)ccc2o1,test_scaffolds
Cc1c(C)n(Cc2ccncc2)c2ncn3nc(-c4ccco4)nc3c12,test_scaffolds
O=C(Cn1nnc2ccccc2c1=O)NCc1ccccn1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CCc1nc(-c2cccnc2)no1,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)Nc1cccc(O)c1,test_scaffolds
COc1nn(C)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCOc1nn(CC)cc1C(=O)NC1CCCC1,test_scaffolds
CCCOc1nn(CCC)cc1C(=O)NC1CCCC1,test_scaffolds
CN(Cc1ccco1)C(=O)CSc1nnc(-c2ccco2)n1N,test_scaffolds
CCC(OC(=O)c1ccc(C)cc1C)C(=O)Nc1cc(C)on1,test_scaffolds
Nc1c(Cl)cccc1C(=O)OCC(=O)NCc1ccco1,test_scaffolds
COc1ccc(OCCNC(=O)Nc2ccccc2)cc1,test_scaffolds
CN(Cc1cc(-c2ccco2)on1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
CC(Oc1ccc2ccc(=O)oc2c1)C(=O)NC(C)c1ccccc1,test_scaffolds
Cc1cc(=O)n2c(n1)N=C(NCc1ccccc1)NC2c1ccccc1,test_scaffolds
Cc1cc(C)nc(Nc2nc(COc3cccc4cccnc34)n[nH]2)n1,test_scaffolds
Cc1ccc(C)c(OCC(=O)Nc2nnc(C(C)C)s2)c1C,test_scaffolds
COc1cccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)c1OC,test_scaffolds
CC(C)c1nnc(NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(Cl)c2)s1,test_scaffolds
NS(=O)(=O)c1ccc2[nH]c(=NC(=O)c3cccnc3)sc2c1,test_scaffolds
CCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C,test_scaffolds
COc1ccccc1OCCNC(=O)Nc1ccc(C)cc1,test_scaffolds
O=C(Cc1cccs1)Nc1nnc(CSc2ccccc2)s1,test_scaffolds
CC(C)CCCC(C)NC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C1CCCc2cc(S(=O)(=O)NCc3ccccn3)ccc2N1,test_scaffolds
CCOc1ccc2nc(SCC(=O)Nc3cc(C)on3)[nH]c2c1,test_scaffolds
COCc1cc(C)nc(SCC(=O)Nc2nccs2)c1C#N,test_scaffolds
COCc1cc(C)nc(SCC(=O)N2CCCC2)c1C#N,test_scaffolds
CC(=O)N1CCNC(=O)C1CC(=O)N1CCN(c2ccccc2)CC1,test_scaffolds
CCOC(=O)c1cnc(N2CCN(c3ccccc3)CC2)nc1C,test_scaffolds
CC(=O)c1cnc(N2CCN(c3ccccc3)CC2)nc1C,test_scaffolds
CCCN1C(=O)CCc2cc(NC(=O)COc3ccccc3)ccc21,test_scaffolds
CC(C)CC(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1,test_scaffolds
CCCC(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1,test_scaffolds
CC(C)(C)C(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1,test_scaffolds
COc1ccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1OC,test_scaffolds
CSc1nnc(NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)s1,test_scaffolds
COc1ccc(OC)c(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)c1,test_scaffolds
O=C(COc1ccccc1Cl)Nc1nnc(-c2ccco2)s1,test_scaffolds
Cc1nnc(NC(=O)c2ccccc2Cl)s1,test_scaffolds
COc1ccc(OC)c(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)c1,test_scaffolds
CCOC(=O)c1cnc(NC2N=C(C)c3ccc(C)cc3N2)nc1C,test_scaffolds
Nc1nc2c(c(=O)[nH]1)C(c1ccc(O)cc1)CC(=O)N2,test_scaffolds
Nc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1Cl)CC(=O)N2,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCCC2c2ccc(OC)cc2)cc1,test_scaffolds
Cc1cccc2c(=O)n(CCC(=O)Nc3nccs3)cnc12,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Cn2c(C)cc3ccccc32)cc1,test_scaffolds
CC(NS(=O)(=O)Cc1ccc(C#N)cc1)c1ccncc1,test_scaffolds
O=C(NC1CCc2ccccc21)c1cc(Cl)c2c(c1)OCO2,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(C#N)c(Cl)c1,test_scaffolds
c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)nc1,test_scaffolds
CC(NC(=O)CSc1nc(-c2ccccc2F)n[nH]1)c1ccco1,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccc(C(F)(F)F)cc3)cnc21,test_scaffolds
COc1cccc(CC(=O)NCc2ccc(CS(N)(=O)=O)cc2)c1,test_scaffolds
O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccco1,test_scaffolds
COc1cccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CNC(=O)c1ccco1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NC(C)c2ccccc2)n(C)c1,test_scaffolds
Cc1nc(SC(F)F)nc(C)c1CCC(=O)NCc1ccco1,test_scaffolds
N#CCn1c(CN2CCCc3ccccc32)nc2ccccc2c1=O,test_scaffolds
COc1cccc(N2CCN(c3ccc4nnnn4n3)CC2)c1,test_scaffolds
CCSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CCOc1ccccc1C(=O)OC(C)C(=O)Nc1cc(C)on1,test_scaffolds
COc1ccc(C(=O)OC(C)C(=O)Nc2cc(C)on2)c(OC)c1,test_scaffolds
O=C(NC(c1ccccc1)c1cccs1)c1cnccn1,test_scaffolds
COc1ccc(OC)c(NC(=O)Cn2c(C)cc3ccccc32)c1,test_scaffolds
Cc1nc(-c2ccc(CNC(=O)c3ccco3)cc2)cs1,test_scaffolds
Cc1cc(C)c(NC(=O)c2ccc3c(c2)NC(=O)CO3)c(C)c1,test_scaffolds
O=C1COc2ccc(C(=O)Nc3cccc(F)c3)cc2N1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)OCc1nc(N)nc(N(C)C)n1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C)CCOc2ccccc2F)c1C,test_scaffolds
COc1ccc(OC)c(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
CC(C)n1nccc1NC(=O)CSc1ccc2ccccc2n1,test_scaffolds
COc1ccc2nc(SCc3nccn3C(F)F)[nH]c2c1,test_scaffolds
O=c1cc(CSc2nccn2Cc2ccccc2)nc2ccccn12,test_scaffolds
CCn1c(NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,test_scaffolds
CC(C)CC(NC(=O)C1CCCO1)c1nc2ccccc2[nH]1,test_scaffolds
CC1Cc2cc(S(N)(=O)=O)ccc2N1Cc1nc2ccccc2[nH]1,test_scaffolds
CCOc1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1OC,test_scaffolds
COc1ccc(C(=O)Nc2nc3ccccc3[nH]2)c(F)c1,test_scaffolds
O=C(CCc1cccs1)NCCc1nc2ccccc2[nH]1,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C#N)cc1)n2C,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1c[nH]nc1-c1ccccc1,test_scaffolds
COc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1Br,test_scaffolds
Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1F,test_scaffolds
COc1ccc(-c2noc(CC(=O)Nc3cccc(C)n3)n2)cc1,test_scaffolds
COc1cccc(N2CCN(c3nccc(OC)n3)CC2)c1,test_scaffolds
COc1ccnc(N2CCN(c3ccccc3C)CC2)n1,test_scaffolds
Cc1cc(NC(=O)CSc2ccc3ccccc3n2)n(C)n1,test_scaffolds
O=C(COc1cccc2ccccc12)N(Cc1ccccn1)C1CC1,test_scaffolds
Cc1nc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cs1,test_scaffolds
CC(C)NC(=O)CNC(=O)CSc1ccc2ccccc2n1,test_scaffolds
COc1ccc2cc(C(=O)Nc3ccc(C)cn3)c(C)nc2c1,test_scaffolds
CC(=O)c1sc(NC(=O)c2cc(C)nn2C)nc1C,test_scaffolds
CCOC(=O)c1csc(NC(=O)c2cc(C)nn2C)n1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3ccco3)o2)n(C)n1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)Nc1nn2cnnc2s1,test_scaffolds
CC(=O)c1sc2c(c1C)c(=O)n(C)c(=O)n2CC(N)=O,test_scaffolds
CCN1C(=O)CCc2cc(NC(=O)COc3ccccc3C)ccc21,test_scaffolds
CCN1C(=O)CCc2cc(NC(=O)COc3ccccc3F)ccc21,test_scaffolds
Cc1ccccc1OCC(=O)Nc1ccc2c(c1)CCC(=O)N2C,test_scaffolds
Fc1ccc(-n2nnnc2CSc2nc3ccccc3o2)cc1,test_scaffolds
Cc1ccccc1OCC(=O)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
CS(=O)(=O)c1nnc(NC(=O)c2cccs2)s1,test_scaffolds
CCc1ccc2c(c1)C(=O)C(=O)N2S(=O)(=O)c1ccc(C)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)c2c(C)c(C)n(Cc3ccco3)c2N)cc1,test_scaffolds
CC(C)CNc1nc(N2CCOCC2)nc2c1SCCC2,test_scaffolds
CC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)cc1,test_scaffolds
CSc1nc2c(c(NCCCO)n1)SCCC2,test_scaffolds
CC(=O)c1sc2c(c1C)c(=O)n(CCO)c(=O)n2CC(N)=O,test_scaffolds
Cc1nc(-c2ccccc2Cl)nc2sc(C(N)=O)c(N)c12,test_scaffolds
COCC(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1,test_scaffolds
CCOCC(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1,test_scaffolds
CCC(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1,test_scaffolds
CC(C)C(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1,test_scaffolds
Nc1nc2c(c(=O)[nH]1)C(c1ccccc1Cl)CC(=O)N2,test_scaffolds
Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(N)cc1,test_scaffolds
COc1ccc(-c2noc(Nc3cccc(C(C)=O)c3)n2)cc1OC,test_scaffolds
COc1ccc(-c2noc(N3CCC4(CC3)OCCO4)n2)cc1OC,test_scaffolds
COCCNc1c(-c2ccc(Cl)cc2)c(=O)c1=O,test_scaffolds
COCCCNc1c(-c2ccc(Cl)cc2)c(=O)c1=O,test_scaffolds
CC(NS(=O)(=O)Cc1ccccc1)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(Br)cc1F,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(F)c(F)c1F,test_scaffolds
CN(C(=O)CN(C)S(=O)(=O)c1ccc(F)cc1)c1ccccc1,test_scaffolds
COc1cc(C#N)cc(Cl)c1OCC(=O)N1CC(C)CC(C)C1,test_scaffolds
NC(=O)CCN(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(CNC(=O)Cc2c[nH]c3ccccc23)cc1F,test_scaffolds
COc1ccccc1-c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,test_scaffolds
CC(=O)Nc1cccc(C(=O)NC(C)CCc2ccccc2)c1,test_scaffolds
COC(=O)c1cccc(NC(=O)c2cnc3sccn3c2=O)c1,test_scaffolds
Cn1c(SCC2CC2(Cl)Cl)nnc1-c1cccnc1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3c(c2)OCCCO3)cc1F,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(OC)c(CC#N)c2)cs1,test_scaffolds
CCCCC(=O)Nc1nc(-c2ccc(NC(C)=O)cc2F)cs1,test_scaffolds
COc1ccc(OC)c(CSc2nnnn2-c2cccc(F)c2)c1,test_scaffolds
C=CCNc1nc(-c2cc(OC)c(OC)c(OC)c2)cs1,test_scaffolds
C=CCNc1nc(-c2ccc(S(=O)(=O)N(C)C)cc2)cs1,test_scaffolds
CC(C)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COc1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
Cc1cc(C)c(CNC(=O)NCc2ccc(F)c(C)c2)c(=O)[nH]1,test_scaffolds
CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1c(C)noc1C,test_scaffolds
CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC1CC1C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
c1csc(Cn2nnnc2SCc2cn3ccccc3n2)c1,test_scaffolds
Cc1cc(N2CCN(C(=O)Nc3cccnc3)CC2)nc(C(C)C)n1,test_scaffolds
Cc1cccc(OCCCNC(=O)c2ccoc2)c1,test_scaffolds
CCCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1nnc(SCC(O)c2ccccc2)n1-c1ccccc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)Nc2ccc3c(c2)OCCCO3)cc1,test_scaffolds
COc1ccc(C)cc1C(C)NC(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2[nH]1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C#N)cc2)c1C,test_scaffolds
O=C(c1ccc(-n2cccc2)cc1)N1CCc2ccccc21,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)NCCOc1ccccc1,test_scaffolds
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)NCCCn1ccnc1,test_scaffolds
O=C(NCCCn1cnc2ccccc21)c1ccc[nH]c1=O,test_scaffolds
CCCNC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
CCCn1nnnc1CSc1nc2ccc(OC)cc2[nH]1,test_scaffolds
Cn1cnc2c1c(=O)n(CC(=O)NC1CCCCCC1)c(=O)n2C,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1NS(=O)(=O)c1cccs1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)Nc1cccc(C(N)=O)c1,test_scaffolds
O=C(Nc1ccccn1)c1nn(-c2ccccc2)c2c1CCC2,test_scaffolds
O=c1cc(CSc2ccccn2)nc2ccc(Cl)cn12,test_scaffolds
CC(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1,test_scaffolds
CCCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1cccs1,test_scaffolds
Cc1ccccc1OCC(=O)Nc1nnc(S(C)(=O)=O)s1,test_scaffolds
Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2C)o1,test_scaffolds
O=C(Nc1ccccc1)Nc1nnc(C2CCCC2)s1,test_scaffolds
COCCc1nnc(NC(=O)c2ccc(Br)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(=O)c3c(C)cc(C)cc3o2)s1,test_scaffolds
O=C(Cc1cccs1)Nc1nnc(-c2cc3ccccc3o2)o1,test_scaffolds
COCCc1nnc(NC(=O)c2ccc(Cl)cc2)s1,test_scaffolds
CC1(C)COc2ccc(NS(=O)(=O)c3ccccc3)cc2NC1=O,test_scaffolds
CCOC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)cc1C,test_scaffolds
N#Cc1ccsc1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
COC(=O)c1ccsc1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
CCOC(=O)c1ccsc1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
CNC(=O)c1ccsc1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
Cc1sc2nc(NCc3ccco3)n3ncnc3c2c1C,test_scaffolds
CS(=O)(=O)c1nnc(NC(=O)COc2ccc(F)cc2)s1,test_scaffolds
COC(=O)Cn1c(=O)n(C)c(=O)c2c(C)c(C(C)=O)sc21,test_scaffolds
O=C(COc1ccc(F)cc1)Nc1cc(-c2ccccc2)no1,test_scaffolds
CCCOc1cccc(C(=O)Nc2nnc(S(C)(=O)=O)s2)c1,test_scaffolds
O=C(CNC(=O)N1CC(O)=Nc2ccccc21)NCCO,test_scaffolds
O=C(COc1ccc2ccc(=O)oc2c1)Nc1cccc2ncccc12,test_scaffolds
COc1ccc(-c2nc(C)c3c(N)c(C(N)=O)sc3n2)cc1,test_scaffolds
Cc1cc(N(C)C)n2nc(C)c(-c3ccc(F)cc3)c2n1,test_scaffolds
O=C(CCCn1cnc2ccccc2c1=O)N1CCCCCC1,test_scaffolds
Cc1cc(-c2nnc(SCC(=O)Nc3nccs3)n2N)[nH]n1,test_scaffolds
Cc1nnc2sc(=Cc3ccc(Cl)cc3)c(=O)n12,test_scaffolds
Cc1nnc2sc(=Cc3ccccc3Br)c(=O)n12,test_scaffolds
COc1ccccc1C=c1sc2nnc(C)n2c1=O,test_scaffolds
Cc1nnc2sc(=Cc3ccc(Cl)cc3Cl)c(=O)n12,test_scaffolds
COc1ccc(C=c2sc3nnc(C)n3c2=O)c(OC)c1,test_scaffolds
CCn1c(C)cc(C(=O)CSc2nc3ccccc3[nH]2)c1C,test_scaffolds
Cc1ccc2cccc(NC(=O)COc3ccc(Cl)cc3)c2n1,test_scaffolds
CC1CCCCN1S(=O)(=O)Cc1ccc(Cl)cc1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2NS(C)(=O)=O)s1,test_scaffolds
Cc1ccc(C(=O)NCCCNC(=O)c2cccc3ccccc23)cn1,test_scaffolds
COc1cc(=O)[nH]c(SCC(=O)N2CCCc3ccccc32)n1,test_scaffolds
Cc1ccc2cc(CN(C(=O)c3cccs3)C(C)C)c(=O)[nH]c2c1,test_scaffolds
COc1cccc(NC(=O)C2CC(=O)N(c3cccc(C)c3)C2)c1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(=O)c3ccc(C)cc3o2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(=O)c3cc(CC)ccc3o2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)s1,test_scaffolds
CCCNC(=O)c1ccccc1NC(=O)C1CCCCC1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccc(SC)cc2OC)s1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3ncccn3)CC2=O)cc1,test_scaffolds
CC(=O)Nc1ccc(N2CC(C(=O)Nc3ccccc3)CC2=O)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)C1CC(=O)N(c2cccc(C)c2)C1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ccccc3C(N)=O)CC2=O)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)C(C)Sc1nc(N)cc(=O)[nH]1,test_scaffolds
CC(C)Cn1c(SCC(=O)NC2CCCC2)nnc1-c1ccco1,test_scaffolds
c1ccc2[nH]c(CCNc3ncnc4ccsc34)nc2c1,test_scaffolds
O=C(Nc1ncnc2c1CCC2)c1nc2ccccc2o1,test_scaffolds
COc1ccc(NC(=O)c2cc(C)on2)c2ccccc12,test_scaffolds
Cc1cc(C(=O)N(Cc2ccco2)c2nc3ccccc3s2)no1,test_scaffolds
CCOc1ccc(Nc2nc(C(=O)NCC3CCCO3)cs2)cc1,test_scaffolds
CSc1ncccc1C(=O)OCc1nc(N)c2ccccc2n1,test_scaffolds
CCOc1ncccc1C(=O)OCc1nc(N)c2ccccc2n1,test_scaffolds
COc1ccc2[nH]c(=O)c(CN(C)C(=O)c3cccs3)cc2c1,test_scaffolds
CCc1nc(SC)ncc1C(=O)Nc1ccc(OC)cc1,test_scaffolds
CCc1nc(SC)ncc1C(=O)Nc1ccc(F)cc1F,test_scaffolds
CCc1nc(SC)ncc1C(=O)Nc1cccc(F)c1,test_scaffolds
CCc1nc(SC)ncc1C(=O)Nc1ccc(F)cc1,test_scaffolds
CCc1nc(SC)ncc1C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
CCCc1nc(SC)ncc1C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
CCC(=O)N(Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1,test_scaffolds
CC(C)c1cc(NC(=O)COC(=O)c2ccc3ncsc3c2)on1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)Cc1c[nH]c2ccccc12,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCCc2cc(Cl)c3c(c2)OCCO3)c1,test_scaffolds
CC(=O)c1ccc(OCC(=O)Nc2nnc(C)s2)cc1,test_scaffolds
COc1cc(C)ccc1OCC(=O)Nc1nnc(C)s1,test_scaffolds
Cc1nnc(NC(=O)COc2ccccc2C(C)C)s1,test_scaffolds
Cc1nnc(NC(=O)COc2ccc(F)cc2)s1,test_scaffolds
Cc1nnc(NC(=O)C(C)Oc2ccc(F)cc2)s1,test_scaffolds
COc1ccc(NC(=O)CSc2n[nH]c(N)n2)c(OC)c1,test_scaffolds
Cc1c(NC(=O)c2cnccn2)cccc1-n1cnnn1,test_scaffolds
Cc1cc(NC(=O)CN(C)C(=O)CNC(=O)c2cccs2)no1,test_scaffolds
CC(=O)Nc1nc(CSc2nccn2C)cs1,test_scaffolds
Cc1ccc(C)c(OCC(=O)OCc2nc3ccsc3c(=O)[nH]2)c1,test_scaffolds
Cc1cccc(NC(=O)N2CCN(c3ncccn3)CC2)c1,test_scaffolds
Cc1ccc2[nH]c(SCc3nccn3C(F)F)nc2c1,test_scaffolds
O=C(Nc1ccc(-n2cnnn2)cc1)C1CCCC1,test_scaffolds
Cc1ccc(OCc2cc(=O)n3ccsc3n2)cc1C,test_scaffolds
Cc1cc(C)cc(OCc2cc(=O)n3ccsc3n2)c1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)NC1CCC(O)CC1,test_scaffolds
CCCn1c(NC(=O)CCc2c(C)noc2C)nc2ccccc21,test_scaffolds
COc1ccccc1CNC(=O)CSc1nc2ccccc2[nH]1,test_scaffolds
C1CCc2nnc(-c3[nH]nc4c3CCCC4)n2CC1,test_scaffolds
CCn1c(SCC(=O)N(C)Cc2cccs2)nc2ccccc21,test_scaffolds
COc1ccccc1CC(=O)NCc1nc2ccccc2[nH]1,test_scaffolds
CCOc1ccc(CC(=O)NCc2nc3ccccc3[nH]2)cc1,test_scaffolds
O=C(Cc1cccc(F)c1)NCc1nc2ccccc2[nH]1,test_scaffolds
CCCCC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
O=C(CCCc1nc2ccccc2s1)Nc1ccncc1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2cccc(Cl)c2)CC1,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)NCc1cccnc1,test_scaffolds
CCC(NC(N)=O)C(=O)Nc1ccc2ccccc2n1,test_scaffolds
COc1ccc2cc(C(=O)NCc3ccccn3)ccc2c1,test_scaffolds
O=C(NCc1ccccn1)c1cnn(Cc2ccccc2Cl)c1,test_scaffolds
Cc1nc2ccc(Cl)cc2cc1C(=O)NCc1ccccn1,test_scaffolds
CCOC(=O)C1C(=O)N=C(N2CCCCC2)NC1c1cccs1,test_scaffolds
CCOC(=O)C1C(=O)N=C(N2CCOCC2)NC1c1ccc(F)cc1,test_scaffolds
CCc1ccccc1NC(=O)C1CC(=O)N=C(N2CCCCC2)N1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)C1CC(=O)N=C(N2CCCCC2)N1,test_scaffolds
CCOC(=O)CCc1c(C)[nH]n(-c2nc(C)cc(C)n2)c1=O,test_scaffolds
CCOC(=O)c1cnc(N2CCc3ccccc3C2)nc1C,test_scaffolds
CCOC(=O)c1cnc(NCCc2ccccc2)nc1C,test_scaffolds
CC(=O)c1cnc(NCCc2ccccc2)nc1C,test_scaffolds
CC(=O)c1cnc(N2CCc3ccccc3C2)nc1C,test_scaffolds
Cn1nnnc1SCC(=O)NCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
COc1ccc(Cl)cc1S(=O)(=O)NC(C)C(=O)N1CCCC1,test_scaffolds
Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1,test_scaffolds
O=C1CC(C(=O)Nc2ccc(Cl)cc2)NC(N2CCCCC2)=N1,test_scaffolds
CC(=O)c1ccc(NC(=O)C2CC(=O)N=C(N3CCCCC3)N2)cc1,test_scaffolds
CC1CCc2onc(C(=O)N(CCC#N)c3ccccc3)c2C1,test_scaffolds
CC1CCc2onc(C(=O)N(C)c3ccccc3)c2C1,test_scaffolds
CCCCn1c(C)cn(-c2cc(Cl)ccc2O)c1=O,test_scaffolds
NC(=O)C1CC(=O)N(c2ccc(OCC(=O)N3CCOCC3)cc2)C1,test_scaffolds
CCc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1,test_scaffolds
CCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CC)c1=O,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3)CC2=O)cc1C,test_scaffolds
O=C(Nc1ccc(Cl)cc1F)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
CC(=O)N(Cc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O,test_scaffolds
CC(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccs1,test_scaffolds
CC(=O)N(Cc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O,test_scaffolds
CC(=O)N(Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
Cc1cccc2cc(C(=O)NCc3cccnc3)c(=O)oc12,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3ccc(F)cc3C)CC2=O)cc1,test_scaffolds
COC(=O)c1cc(-c2ccc3c(c2)CCCC3)n[nH]1,test_scaffolds
COC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
Nc1cccc(OCCOc2ccccc2Cl)c1,test_scaffolds
Nc1cccc(OCCOc2ccc(Cl)cc2)c1,test_scaffolds
COc1ccc(OCCOc2ccccc2N)cc1,test_scaffolds
OCc1cn(Cc2cccc(F)c2)c2ccccc12,test_scaffolds
CCCc1nnc(NC(=O)CCC(=O)N2CC(C)CC(C)C2)s1,test_scaffolds
CC(C)C(=O)N(Cc1ccccc1)Cc1cc2ccccc2[nH]c1=O,test_scaffolds
CC(NC(=O)COc1ccccc1C(N)=O)c1cccs1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2C(N)=O)c1C,test_scaffolds
O=C(NCCOc1nnc(-c2ccccc2)o1)c1ccco1,test_scaffolds
CC(C)c1nnc(O)c2c1nnn2Cc1ccccc1F,test_scaffolds
Cc1nnc(O)c2c1nnn2Cc1ccccc1F,test_scaffolds
CCc1nnc(O)c2c1nnn2Cc1ccccc1F,test_scaffolds
O=C(NCc1ccco1)c1cn(-c2ccc(F)cc2)nn1,test_scaffolds
O=C(NCc1nc(-c2ccccc2F)no1)C1CCCC1,test_scaffolds
CNC1=NS(=O)(=O)C(c2ccc(Cl)cc2)=C1C,test_scaffolds
COCCNC1=NS(=O)(=O)C(c2ccc(OC)cc2)=C1C,test_scaffolds
Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1,test_scaffolds
CN(Cc1ccccc1F)C(=O)NCc1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCc2nnc3ccccn23)c(C)c1,test_scaffolds
CCCNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1ccc(C(NC(=O)CSc2ncn[nH]2)c2cccs2)cc1,test_scaffolds
CS(=O)(=O)N(Cc1ccccc1)Cc1cc2ccccc2[nH]c1=O,test_scaffolds
COc1ccccc1CCNC(=O)c1oc2ccc(F)cc2c1C,test_scaffolds
Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCC3)cc12,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1CC1,test_scaffolds
O=C1CCN(c2ncnc3cc(-c4ccc(F)cc4)sc23)CC1,test_scaffolds
O=C(Nc1ccccc1O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCCCCC3)ccc21,test_scaffolds
CN(Cc1c(F)cccc1Cl)C(=O)CSc1nnnn1C,test_scaffolds
Cc1cc(NC(=O)c2c(C)oc3ncn(C)c(=O)c23)ccn1,test_scaffolds
CC(C)(C)NC(=O)CSc1nnnn1C1CCCC1,test_scaffolds
O=C(Cc1ccc(-c2ccccc2)cc1)NCCC(=O)N1CCCC1,test_scaffolds
NC(=O)c1ccc(S(=O)(=O)NCC2CCCCC2)cc1,test_scaffolds
CNC(=O)c1ccc(S(=O)(=O)NC(C)C2CC2)cc1,test_scaffolds
N#Cc1ccc(OCC(=O)N2CCCC(O)C2)cc1,test_scaffolds
COc1ccnc(NCCc2c[nH]c3ccccc23)n1,test_scaffolds
COCc1nn2c(N)c(C#N)cnc2c1-c1ccc(Cl)cc1,test_scaffolds
COCc1nn2c(N)c(C#N)cnc2c1-c1ccc(OC)c(OC)c1,test_scaffolds
COCc1nn2c(C)cc(C)nc2c1-c1ccc(OC)c(OC)c1,test_scaffolds
COc1ccc(-c2cnn3c(C)cc(C)nc23)cc1,test_scaffolds
CSc1nsc(SCC(=O)Nc2n[nH]c(SC)n2)n1,test_scaffolds
CC1=CC(C)(C)Nc2c(C(=O)NCc3ccccc3)cc(C)cc21,test_scaffolds
O=c1c2cnc3ncnn3c2ccn1Cc1ccccn1,test_scaffolds
Cc1cccc(C(=O)NCCC(=O)NCc2ccccn2)c1,test_scaffolds
Cc1cccc(C(=O)NCCC(=O)Nc2cccnc2)c1,test_scaffolds
COc1cc(OC)cc(C(=O)NCCC(=O)Nc2cccnc2)c1,test_scaffolds
COc1ccc(C)cc1N1CC(C(=O)NCc2ccncc2)CC1=O,test_scaffolds
O=C(CCNS(=O)(=O)c1ccc(F)cc1)NCc1cccnc1,test_scaffolds
O=C(CCNS(=O)(=O)c1ccc(F)cc1)Nc1ccncc1,test_scaffolds
O=C(CCNS(=O)(=O)c1ccc(F)cc1)NCc1ccncc1,test_scaffolds
Cc1ccc2cc(CN(Cc3ccccc3)C(=O)C(C)C)c(=O)[nH]c2c1,test_scaffolds
CC(=O)N(Cc1ccccc1)Cc1cc2ccccc2[nH]c1=O,test_scaffolds
CCC(C)NC1=NS(=O)(=O)C(c2ccc(F)cc2)=C1C,test_scaffolds
CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1NCCCOC(C)C,test_scaffolds
CCOC(=O)C1CCCCN1c1c(-c2ccc(Cl)cc2)c(=O)c1=O,test_scaffolds
CC1CCCN(c2c(-c3ccc(Cl)cc3)c(=O)c2=O)C1,test_scaffolds
CC1CCN(c2c(-c3ccc(Cl)cc3)c(=O)c2=O)CC1,test_scaffolds
O=c1c(-c2ccc(Cl)cc2)c(N2CCCC2)c1=O,test_scaffolds
CCOC(=O)C1CCCN(c2c(-c3ccc(Cl)cc3)c(=O)c2=O)C1,test_scaffolds
O=c1c(-c2ccc(Cl)cc2)c(N2CCCCC2)c1=O,test_scaffolds
O=C(Cn1cc(CO)c2ccccc21)N1CCCC1,test_scaffolds
CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1cccs1,test_scaffolds
Cc1ccc2[nH]c(=O)c(CN(C(=O)c3cccs3)C(C)C)cc2c1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)CSc1nc(N)cc(=O)[nH]1,test_scaffolds
COCCCNC1=NS(=O)(=O)C(c2ccc(OC)cc2)=C1C,test_scaffolds
CCCNC1=NS(=O)(=O)C(c2cccc(Br)c2)=C1C,test_scaffolds
COCCNC1=NS(=O)(=O)C(c2ccc(C(C)C)cc2)=C1C,test_scaffolds
CC1=C(c2ccccc2)S(=O)(=O)N=C1NC(C)C,test_scaffolds
CCCNC1=NS(=O)(=O)C(c2ccccc2)=C1C,test_scaffolds
CCOCCCNC1=NS(=O)(=O)C(c2ccccc2)=C1C,test_scaffolds
Cn1nnnc1SCC(=O)Nc1ncc2c(n1)CCCC2=O,test_scaffolds
O=C(Nc1ncc2c(n1)CCCC2=O)NC1CCCCC1,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccc(F)cc3)c(C)nn2c1N,test_scaffolds
CCOC(=O)c1cnc2c(-c3cccc(Cl)c3)c(C)nn2c1N,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccccc3OC)c(C)nn2c1N,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccccc3)c(CC)nn2c1N,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccc(F)cc3)c(CC)nn2c1N,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccc(OC)cc3)c(CC)nn2c1N,test_scaffolds
O=C(C1CCCN(c2nnc(N3CCCC3=O)s2)C1)N1CCCC1,test_scaffolds
Cc1nn2c(N)c(C#N)cnc2c1-c1ccc(F)cc1,test_scaffolds
Cc1nn2c(N)c(C#N)cnc2c1-c1cccc(Cl)c1,test_scaffolds
CCc1nn2c(N)c(C#N)cnc2c1-c1ccccc1OC,test_scaffolds
CCc1nn2c(N)c(C#N)cnc2c1-c1ccc(Cl)cc1,test_scaffolds
CCc1nn2c(N)c(C#N)cnc2c1-c1ccc(OC)c(OC)c1,test_scaffolds
CCc1nn2c(N)c(C#N)cnc2c1-c1ccc(Br)cc1,test_scaffolds
CC1CC(C)CN(C(=O)CCC(=O)Nc2nnc(C(C)C)s2)C1,test_scaffolds
COc1ccc2[nH]c(SCC(=O)Nc3ncc(C)o3)nc2c1,test_scaffolds
CC(C)Oc1ccc(OCCSc2nccc(=O)[nH]2)cc1,test_scaffolds
Cc1ccccc1OCCSc1nccc(=O)[nH]1,test_scaffolds
O=c1ccnc(SCCOc2ccc(Cl)cc2)[nH]1,test_scaffolds
N#Cc1cccnc1SCC(=O)Nc1cccc2c1CCCC2,test_scaffolds
N#Cc1cccnc1SCC(=O)Nc1nccs1,test_scaffolds
Cc1cccc(C(=O)NCCC(=O)N2CCCC2)c1,test_scaffolds
Cc1cccc(C(=O)NCCC(=O)NCc2ccco2)c1,test_scaffolds
Cc1cccc(C(=O)NCCC(=O)n2nnc3ccccc32)c1,test_scaffolds
COC(=O)c1c(SCc2ccccc2)[nH]c2ccccc2c1=O,test_scaffolds
COC(=O)c1c(SCc2ccc(F)cc2)[nH]c2ccccc2c1=O,test_scaffolds
COC(=O)c1c(SCc2cccc(F)c2)[nH]c2ccccc2c1=O,test_scaffolds
COC(=O)c1c(SCc2ccccc2F)[nH]c2ccccc2c1=O,test_scaffolds
COC(=O)c1c(SCc2cccc(C)c2)[nH]c2ccccc2c1=O,test_scaffolds
Cc1c(C)n(-c2nccs2)c2ncn3nc(-c4cccnc4)nc3c12,test_scaffolds
COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)c1ccco1,test_scaffolds
Cn1nnnc1SCC(=O)Nc1ncc2c(n1)CC(C)(C)CC2=O,test_scaffolds
Fc1ccc(F)c(-c2nn3c(-c4cccnc4)nnc3s2)c1,test_scaffolds
Cc1c(C#N)c(NC(=O)COc2ccccc2)n(Cc2ccco2)c1C,test_scaffolds
COC(=O)C1=C(C)Nc2sc(C#N)c(N)c2C1c1cccs1,test_scaffolds
NC(=O)c1sc2nc(-c3ccc(F)cc3F)ccc2c1N,test_scaffolds
CS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1,test_scaffolds
Cc1cc(N(C)C)n2ncc(-c3ccc(F)cc3)c2n1,test_scaffolds
CC(C)(C)c1ccc(C(=O)Nc2nnc(S(C)(=O)=O)s2)cc1,test_scaffolds
CNc1cc(C)nc2c(-c3ccc(F)cc3)cnn12,test_scaffolds
Cc1cc(C)n2nc(C)c(-c3ccc(F)cc3)c2n1,test_scaffolds
CSc1ncc(Cl)c(C(=O)N2CCCCC2C)n1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)N1CCN(c2ccccc2F)CC1,test_scaffolds
OCCCNc1nc(N2CCOCC2)nc2c1SCCC2,test_scaffolds
Cc1nc2c3c(C)c(C)n(CC(C)C)c3ncn2n1,test_scaffolds
CC(=O)c1sc2c(c1C)c(=O)n(C)c(=O)n2Cc1ccccc1,test_scaffolds
Cc1nc2ccccc2c(=O)n1CCc1nc(-c2ccccc2)no1,test_scaffolds
Cc1cc(NC(=O)c2cc3cc(Br)ccc3o2)no1,test_scaffolds
COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)c1ccco1,test_scaffolds
COc1ccc(OCC(=O)Nc2cc(-c3ccccc3)no2)cc1,test_scaffolds
CC(C)Oc1ccc(C(=O)Nc2nnc(S(C)(=O)=O)s2)cc1,test_scaffolds
CC(C)C(C(=O)NCc1ccccn1)n1nnc2ccccc2c1=O,test_scaffolds
NC(=O)c1sc2nc(-c3ccccn3)ccc2c1N,test_scaffolds
Clc1ccc(-n2nnnc2CSc2nc3ccccc3o2)cc1,test_scaffolds
CC1CN(c2cnn(C)c(=O)c2Cl)CC(C)O1,test_scaffolds
O=C(Nc1ccncc1)c1cc2cc(Cl)ccc2o1,test_scaffolds
CCOc1ccc2c(c1)C(=O)C(=O)N2S(=O)(=O)c1ccc(C)cc1,test_scaffolds
Cn1c(=O)c2c(-c3ccco3)ccnc2n(C)c1=O,test_scaffolds
O=C(CCCCCn1nnc2ccccc2c1=O)Nn1cnnc1,test_scaffolds
CC1(C)Cc2c(sc3[nH]c(-n4ncc(C#N)c4N)nc(=O)c23)CO1,test_scaffolds
CC(C)c1n[nH]c(SCC(=O)c2ccc(F)c(F)c2)n1,test_scaffolds
Cc1csc(CNc2ncnc3ccsc23)n1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccccc1C(C)C,test_scaffolds
CC(NC(=O)c1ccc2c(c1)OCCO2)c1ccc(-n2ccnc2)cc1,test_scaffolds
CCC(Sc1nc2ccccc2n1C)C(=O)Nc1cc(C)on1,test_scaffolds
CC(CCc1ccco1)Nc1c(C#N)c(=O)n(C)c(=O)n1C,test_scaffolds
Cc1cccc(C(=O)OC(C)C(=O)Nc2cc(C)on2)c1,test_scaffolds
COc1ccc2nc(NC(=O)CCc3ccco3)sc2c1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(F)c(Cl)c2)c1C,test_scaffolds
Cc1cc(C)c2nc(NC(=O)COc3cc(C)on3)sc2c1,test_scaffolds
Cc1nc2nc(N)nn2c(C)c1CC(=O)NCc1ccco1,test_scaffolds
Cn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc[nH]3)nnc12,test_scaffolds
O=C(COC(=O)c1c[nH]c2ccc(Br)cc12)c1ccc[nH]1,test_scaffolds
COc1ccc2nc(C)c(C(=O)NCc3ccccn3)cc2c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCCCc2ccccc2)cc1,test_scaffolds
Cc1ccc(OCCNC(=O)c2ccc3[nH]cnc3c2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCOc2ccccc2C)c1,test_scaffolds
O=C(CSc1nc(-c2ccccc2F)n[nH]1)NCc1ccco1,test_scaffolds
COC(=O)c1cccc(OC(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,test_scaffolds
C=CCSc1nnc(NC(=O)c2ccccc2SC)s1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2cc3c(F)cccc3s2)c1,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)COC(=O)c1cccs1,test_scaffolds
COc1cccc(CNC(=O)Cc2ccc(F)cc2)c1,test_scaffolds
Cc1cc(NC(=O)CNc2ccccc2N2CCCC2=O)no1,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(NC(C)=O)cc2F)cs1,test_scaffolds
Cc1ccn2c(=O)cc(CSc3ncnc4sccc34)nc2c1,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2ccccc2O)no1,test_scaffolds
Cc1cc(C)cc(C(=O)OC(C)C(=O)Nc2cc(C)on2)c1,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2ccc(C(F)(F)F)cc2)no1,test_scaffolds
COc1ccc2nc(SC(C)C(=O)NCc3cccs3)[nH]c2c1,test_scaffolds
COc1ccc2[nH]c(SC(C)C(=O)Nc3cc(C)on3)nc2c1,test_scaffolds
Cc1cc(NC(=O)CSc2nc3ccccc3n2C)no1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2C)c1C,test_scaffolds
CC(=O)Nc1cccc(C(=O)OCc2nc(-c3ccsc3)no2)c1,test_scaffolds
O=C(CCc1ccco1)Nc1nc2ccc(F)cc2s1,test_scaffolds
O=C(Cn1ccccc1=O)NCCc1ccccc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2C)c1C,test_scaffolds
CC(NC(=O)Nc1ccccc1F)c1ccc2c(c1)OCCO2,test_scaffolds
CC(Sc1nnnn1C(C)(C)C)C(=O)N1CCOCC1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccccc1C(=O)N1CCCCC1,test_scaffolds
Cc1cc(C(=O)OCC(=O)c2ccc[nH]2)c2c(C)noc2n1,test_scaffolds
CC(=O)NC(C(=O)Nc1nc(-c2cc(C)ccc2C)cs1)C(C)C,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
Cc1cc(NC(=O)CSc2ccccc2C)no1,test_scaffolds
O=C(NC1CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1,test_scaffolds
O=c1[nH]c2ccc(-c3csc(NC4CC4)n3)cc2[nH]1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)C(C)c2ccccc2)c1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(C)cc2C)c1C,test_scaffolds
COc1ccc(N=c2scc(C)n2CCO)cc1,test_scaffolds
COc1ccc(N=c2sc(C(C)=O)c(C)n2CCO)cc1,test_scaffolds
Cc1ccc2c(=O)cc(C(=O)Nc3nnc(C(C)C)s3)oc2c1C,test_scaffolds
O=C(NCCCn1ccnc1)c1ccc2c(c1)CCC2,test_scaffolds
CCC(Sc1nc2cc(C)ccc2[nH]1)C(=O)Nc1cc(C)on1,test_scaffolds
COc1cccc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)c1,test_scaffolds
Cn1ccnc1C(NC(=O)CCc1ccsc1)c1ccc(F)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)NCCn2c(C)nc3ccccc32)c1,test_scaffolds
Cc1ccc2oc(C(=O)Nc3nnc(C)s3)cc(=O)c2c1,test_scaffolds
Cn1c2c(c(=O)n(C)c1=O)C(c1ccccc1)C1C(=O)CCCC1=N2,test_scaffolds
COc1cccc(C(=O)NCCn2c(C)nc3ccccc32)c1OC,test_scaffolds
CCC(Sc1nc2cc(OC)ccc2[nH]1)C(=O)Nc1cc(C)on1,test_scaffolds
CC(NC(=O)CCC(=O)c1cccs1)c1nc2ccccc2[nH]1,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(C(C)C)c(C)c2)s1,test_scaffolds
COc1ccc(OCC(=O)Nc2nnc(-c3ccco3)s2)cc1,test_scaffolds
COc1ccc(O)c(-c2cc(-c3ccccc3)[nH]n2)c1,test_scaffolds
COc1ccc(CNC(=O)c2ncc(-c3ccccc3)o2)cc1,test_scaffolds
O=C(Nc1ccccc1F)c1ncc(-c2ccccc2)o1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1ncc(-c2ccccc2)o1,test_scaffolds
O=C(Nc1cccc(F)c1)c1ncc(-c2ccccc2)o1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1ncc(-c2ccccc2)o1,test_scaffolds
COc1ccccc1CNC(=O)c1ncc(-c2ccccc2)o1,test_scaffolds
COc1ccc(-c2cnc(C(=O)NCc3ccccc3)o2)cc1,test_scaffolds
COc1ccc(CNC(=O)c2ncc(-c3ccc(OC)cc3)o2)cc1,test_scaffolds
O=C(NCc1ccccc1)c1ncc(-c2ccc(F)cc2)o1,test_scaffolds
O=C(Nc1ccccc1)c1ncc(-c2ccc(F)cc2)o1,test_scaffolds
CCC(Sc1nncn1-c1ccccc1)C(=O)Nc1cc(C)on1,test_scaffolds
CCCCNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
Cc1ccc(Nc2nnc(SC3CC(C)OC3=O)s2)c(C)c1,test_scaffolds
O=C(CN1CCCc2ccccc21)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
Cc1cccnc1NC(=O)CNC(=O)COc1ccccc1,test_scaffolds
COc1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cn1,test_scaffolds
O=C(NCc1ccncc1)c1ccc(NC(=O)c2ccco2)cc1,test_scaffolds
CN(CCCNC(=O)c1cc(=O)c2ccccc2o1)c1ccccc1,test_scaffolds
Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)Nc3ccccn3)c12,test_scaffolds
COCCc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
CCOC(=O)Cc1nnc(NC(=O)c2ccc(C(C)C)cc2)s1,test_scaffolds
CCOC(=O)Cc1nnc(NC(=O)c2ccccc2Cl)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccccc2Br)s1,test_scaffolds
Nc1nc2c(c(=O)[nH]1)C(c1c(F)cccc1Cl)CC(=O)N2,test_scaffolds
O=C(Nc1n[nH]c(-c2ccncc2)n1)c1ccc(Cl)cc1,test_scaffolds
C=CCSc1nnc(NC(=O)c2cc(=O)c3ccccc3o2)s1,test_scaffolds
Cc1nnc(NC(=O)c2cccc(Br)c2)s1,test_scaffolds
COc1ccc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)c(OC)c1,test_scaffolds
Cc1ccc2oc(C(=O)Nc3nnc(CC(C)C)s3)cc(=O)c2c1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
O=C(COc1ccccc1Cl)Nc1nncs1,test_scaffolds
NC(=O)c1sc2c(c1N)C(c1ccccc1)CC(O)=N2,test_scaffolds
CSc1ccc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(Cl)cc2)s1,test_scaffolds
COc1ccc(-c2csc(NC(C)=O)n2)cc1Br,test_scaffolds
Nc1nc2c(c(=O)[nH]1)C(c1ccc(C(F)(F)F)cc1)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1cccc(F)c1)CC(=O)N2,test_scaffolds
Nc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1)CC(=O)N2,test_scaffolds
COc1cccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)c1,test_scaffolds
Cc1ccc(Cl)c(OCC(=O)Nc2nnc(C)s2)c1,test_scaffolds
O=C(CCC(=O)c1cccs1)NCc1nc2ccccc2[nH]1,test_scaffolds
CCCOc1ccccc1NC(=O)c1c(C)noc1C,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cccc(Cl)c1F,test_scaffolds
O=C(NCc1ccc(Cl)cc1)C1CC1(Cl)Cl,test_scaffolds
CSc1ccccc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)csc2=O)cc1F,test_scaffolds
Cc1ccc(OCC(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(N(C)C)c2)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2cccc(N(C)C)c2)s1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CC(C(N)=O)Oc2ccccc21,test_scaffolds
O=C(Nc1ccncc1)c1ccc(=O)n(CCOc2ccccc2)n1,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)NC(C)(C)C,test_scaffolds
O=C(NCc1nc2ccccc2[nH]1)C1(c2ccc(Cl)cc2)CC1,test_scaffolds
CNC(=O)c1cccc(NC(=O)COC(=O)c2cccs2)c1,test_scaffolds
COc1ccc(C)cc1-c1csc(NC(=O)C(C)C)n1,test_scaffolds
CSc1ccc(-c2csc(NC(=O)c3ccc(=O)[nH]c3)n2)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)CCOc2ccccc2)c1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCCc2ccc3c(c2)OCCO3)c1C,test_scaffolds
CCOc1ccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,test_scaffolds
COc1ccnc(N2CCN(c3ccccc3O)CC2)n1,test_scaffolds
CCn1nccc1NC(=O)COc1ccc2ccccc2c1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NC(C)c2cccc(Cl)c2)c1C,test_scaffolds
COC(=O)c1cccc(NC(=O)Cn2c(C)csc2=O)c1,test_scaffolds
COc1ccc2nc(C)c(C(=O)Nc3ccc(C)cn3)cc2c1,test_scaffolds
CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
CCCn1c(NC(=O)c2ccc(NC(N)=O)cc2)nc2ccccc21,test_scaffolds
Cc1nc2cc(C(=O)N3CCCC3)ccc2n1-c1ccccc1,test_scaffolds
CCOc1ccc2[nH]c(SC(C)C(=O)Nc3cc(C)on3)nc2c1,test_scaffolds
COc1ccc2nc(SCC(=O)NC(C)c3cccs3)[nH]c2c1,test_scaffolds
CCOC(=O)C1=C(CN2CCCc3cccc(C)c32)NC(=O)NC1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(N(C)C)cc2)s1,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)CSc2nc(N)cc(N)n2)CC1,test_scaffolds
O=C1CCc2cc(C(=O)Nc3cccnc3)ccc2N1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)Nc2cccnc2)c1C,test_scaffolds
O=C(CCn1nnc2ccccc2c1=O)Nc1ncccc1O,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2nncn2-c2ccccc2)no1,test_scaffolds
CC(c1ccccc1)N1C(=O)c2ccccc2NC1c1ccco1,test_scaffolds
COc1cc(OC)cc(C(=O)NCCC(=O)N2CCCC2)c1,test_scaffolds
O=C(NCCc1c[nH]c2ccc(F)cc12)c1c[nH]c2ccccc12,test_scaffolds
Cc1csc(NC(=O)Cc2nc3[nH]c(C)cc(=O)n3n2)n1,test_scaffolds
CCOC(=O)c1cnc2nc(-c3ccncc3)nn2c1C,test_scaffolds
COc1cccc(C(=O)Nc2nnc(S(C)(=O)=O)s2)c1,test_scaffolds
CC(O)CNc1nc(N2CCOCC2)nc2c1SCCC2,test_scaffolds
O=C(NC1CCCC1)C1CCN(C(=O)c2ccccc2F)CC1,test_scaffolds
COC(=O)C1=C(C)Nc2sc(C#N)c(N)c2C1c1ccncc1,test_scaffolds
COC(=O)c1sc2nc(-c3ccc(OC)cc3)nc(C)c2c1N,test_scaffolds
COc1ccc(C)cc1N1CC(C(=O)Nc2ccccc2F)CC1=O,test_scaffolds
COc1ccc(C)cc1N1CC(C(=O)Nc2ccccc2)CC1=O,test_scaffolds
COc1ccc(C)cc1N1CC(C(=O)Nc2cccc(F)c2)CC1=O,test_scaffolds
COc1ccc(C)cc1N1CC(C(=O)N(C)c2ccccc2)CC1=O,test_scaffolds
COc1ccc(C)cc1N1CC(C(=O)NC2CCCCCC2)CC1=O,test_scaffolds
COc1ccc(C)cc1N1CC(C(=O)Nc2ccc(F)cc2)CC1=O,test_scaffolds
COc1ccc(C)cc1N1CC(C(=O)Nc2cccc(C)c2)CC1=O,test_scaffolds
COc1ccc(C)cc1N1CC(C(=O)Nc2ccc(C)cc2)CC1=O,test_scaffolds
COc1ccc(C)cc1N1CC(C(=O)Nc2ccccc2C)CC1=O,test_scaffolds
COc1ccc(C)cc1N1CC(C(=O)Nc2ccccc2C#N)CC1=O,test_scaffolds
COc1ccc(C)cc1N1CC(C(=O)Nc2ccc(C#N)cc2)CC1=O,test_scaffolds
CC1CCCN(C(=O)CCNS(=O)(=O)c2ccc(F)cc2)C1,test_scaffolds
O=C(CCNS(=O)(=O)c1ccc(F)cc1)NC1CCCCCC1,test_scaffolds
CCC1CCCCN1C(=O)CCNS(=O)(=O)c1ccc(F)cc1,test_scaffolds
CC1CCCCN1C(=O)CCNS(=O)(=O)c1ccc(F)cc1,test_scaffolds
CC1CC(C)CN(C(=O)CCNS(=O)(=O)c2ccc(F)cc2)C1,test_scaffolds
CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(F)cc2)CC1,test_scaffolds
O=C(CCNS(=O)(=O)c1ccc(F)cc1)N1CCCCC1,test_scaffolds
COc1ccc(S(=O)(=O)NCCC(=O)N2CCCC(C)C2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccncc2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)NCCC(=O)N2CCC(C)CC2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)NCCC(=O)N2CCCCC2)cc1,test_scaffolds
Cc1c(C)n(-c2ccccc2)c2ncn3nc(-c4ccccn4)nc3c12,test_scaffolds
CCCSc1nnc(NC(=O)c2cc(=O)c3ccccc3o2)s1,test_scaffolds
CSc1nnc(NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)s1,test_scaffolds
COc1ccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)c(OC)c1,test_scaffolds
COC(=O)Cc1nnc(NC(=O)c2ccccc2Cl)s1,test_scaffolds
CCOC(=O)Cc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
Cc1cc(C)n(-c2nc(=O)c3c4c(sc3[nH]2)COC(C)(C)C4)n1,test_scaffolds
CC(CCc1ccccc1)NC(=O)c1ccc(NS(C)(=O)=O)cc1,test_scaffolds
Cc1ccccc1N1CC(C(=O)Nc2ccccc2F)CC1=O,test_scaffolds
Cc1ccccc1N1CC(C(=O)Nc2cccc(C)c2C)CC1=O,test_scaffolds
C#CCSc1nc2c(c(=O)[nH]1)C(c1ccc(O)cc1)CC(=O)N2,test_scaffolds
Nc1nc2c(c(=O)[nH]1)C(c1ccccc1F)CC(=O)N2,test_scaffolds
COc1cc(C(=O)Nc2nncs2)cc(OC)c1OC,test_scaffolds
O=C(Nc1n[nH]c(-c2ccncc2)n1)c1ccccc1,test_scaffolds
Cc1[nH]c2nc(NCc3cccs3)nn2c(=O)c1C,test_scaffolds
Nc1nc2c(c(=O)[nH]1)C(c1cccc(F)c1)CC(=O)N2,test_scaffolds
CCOC(=O)Cc1nnc(NC(=O)c2ccccc2OC)s1,test_scaffolds
O=C(c1ccccc1O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,test_scaffolds
CNC(=O)c1cccc(NC(=O)c2c(C)noc2C)c1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(SC(F)F)cc1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2OC)c1C,test_scaffolds
Cc1cccc(OCc2cc(=O)n3ccsc3n2)c1C,test_scaffolds
Cc1sc2nc(CSc3nnnn3C3CC3)nc(N)c2c1C,test_scaffolds
Cn1c(SCc2ccc(-n3cccn3)cc2)nnc1C(F)(F)F,test_scaffolds
O=C(CN1CCCCCC1=O)N1CCN(c2cccc(Cl)c2)CC1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2n[nH]c3nc4ccccc4n23)no1,test_scaffolds
O=C(CCNC(=O)c1ccc(Br)cc1)Nc1cccnc1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)Nc2cccnc2)c1C,test_scaffolds
COC(=O)CC(NC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccccc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2)c1C,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(Cl)c(OC)cc1OC,test_scaffolds
COc1ccc(CC(=O)NC(C)c2nc3ccccc3[nH]2)cc1F,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1)n2CCOC,test_scaffolds
CCn1c(CNC(=O)Cc2cccc(OC)c2)nc2ccccc21,test_scaffolds
Cc1cc(C)n(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2)n1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)c2c(C)noc2C)c1,test_scaffolds
CCC(=O)c1ccc(OC(=O)c2cccc(NC(C)=O)c2)cc1,test_scaffolds
CCn1cc(C(=O)OCC(=O)c2ccc[nH]2)c2ccccc21,test_scaffolds
O=C1COc2ccc(C(=O)Oc3ccccc3)cc2N1,test_scaffolds
Cc1ccn2c(=O)cc(Cn3cnc4ccccc4c3=O)nc2c1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NCc1ccccc1Cl,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccccc1,test_scaffolds
Cc1[nH]c(C(=O)Nc2cccnc2)c(C)c1C(=O)OC(C)C,test_scaffolds
CCC(OC(=O)c1ccc(O)cc1)C(=O)Nc1cc(C)on1,test_scaffolds
CCC(OC(=O)c1cc(C)ccc1C)C(=O)Nc1cc(C)on1,test_scaffolds
CCC(OC(=O)c1ccc(C)c(C)c1)C(=O)Nc1cc(C)on1,test_scaffolds
O=S(=O)(Cc1ccccc1)N1CCCC1c1cccs1,test_scaffolds
N#Cc1cccc(CSc2nnnn2-c2cccc(F)c2)c1,test_scaffolds
Cc1cc(CNC(=O)c2cc(Cl)c[nH]2)ccc1F,test_scaffolds
Cc1nc(SCCCC#N)c2c(-c3cccs3)csc2n1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
Cc1cccc(-c2nnc(SC(C)C(=O)N3CCCC3)n2C)c1,test_scaffolds
O=C(Nc1ccc(F)cc1F)N1CCCCCC1,test_scaffolds
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cc(F)cc(F)c1,test_scaffolds
C#CCNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(C)cc1F,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
CC(C)CSc1nnc(SCC(=O)c2ccc[nH]2)s1,test_scaffolds
CCC(=O)Nc1nnc(SCC(=O)Nc2nnc(C)s2)s1,test_scaffolds
COc1cc(C#N)ccc1OCc1nccn1C(F)F,test_scaffolds
COCCn1c(-c2ccccc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,test_scaffolds
O=C(Cc1ccc(C(F)(F)F)cc1)NCc1nc2ccccc2[nH]1,test_scaffolds
CN(CCc1ccccn1)C(=O)c1cc2c(nc3sccn32)s1,test_scaffolds
Cc1cccc(-n2c(C)nnc2SCC(O)c2ccccc2)c1,test_scaffolds
Cc1cccnc1NC(=O)Cc1csc(NC(=O)c2ccco2)n1,test_scaffolds
COCc1nc(OC)c2c(C)c(C(=O)Nc3ccccn3)sc2n1,test_scaffolds
Cc1cc(NC(=O)c2nn(-c3cccc(Cl)c3)nc2C)ccn1,test_scaffolds
Cc1ccc(NC(=O)c2cc3ccc(F)cc3nc2C)nc1,test_scaffolds
CN(C)c1cccc(C(=O)NCCc2cccs2)c1,test_scaffolds
COc1cc(C)c(NC(=O)Cn2c(C)cc3ccccc32)cc1OC,test_scaffolds
COc1ccc(-n2cnnc2SCC(=O)NCC2CCCO2)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2c(F)cccc2Cl)c1C,test_scaffolds
Cc1cc(=O)oc(C)c1C(=O)Nc1ccc2c(c1)NC(=O)CS2,test_scaffolds
O=C(NCCCn1ccc2ccccc21)c1cc(=O)[nH]c2ccccc12,test_scaffolds
Cc1ccc2nc(C)c(C(=O)Nc3cccc(C(N)=O)c3)cc2c1,test_scaffolds
O=C(NCc1cccs1)c1ccc2[nH]cnc2c1,test_scaffolds
CSc1nnc(SCC(=O)c2cccn2C)s1,test_scaffolds
NC(=O)C1CCCN(C(=O)COc2ccc(Cl)cc2)C1,test_scaffolds
COc1cccc(CC(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)c1,test_scaffolds
Cc1cnc(NC(=O)c2cc(C3CC3)nc3ccccc23)s1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(C)c(F)c2)s1,test_scaffolds
Cc1cc(NC(=O)CNc2cccc3ccccc23)no1,test_scaffolds
N#Cc1ccsc1NC(=O)CCCc1cccs1,test_scaffolds
CC1CC(Sc2nc3ccccc3s2)C(=O)O1,test_scaffolds
CCNC(=O)CNC(=O)CSc1cc(C)c2ccccc2n1,test_scaffolds
CCC1CCCCN1C(=O)COc1ccc(C#N)cc1,test_scaffolds
C=CCNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(Nc1ccc(F)cc1)Nn1cnc2ccccc21,test_scaffolds
NC1=Nc2nc3cc4c(cc3n2C(c2ccccc2)N1)OCCCO4,test_scaffolds
O=C(NCCCSc1ccccc1)c1ccc2[nH]nnc2c1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,test_scaffolds
CCn1c(CNC(=O)Cc2ccc(C)cc2)nc2ccccc21,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(F)c1)n2CC,test_scaffolds
Cc1cccn2cc(CSc3ncccn3)nc12,test_scaffolds
Cc1ccc(CC(=O)NC(C)c2nc3ccccc3[nH]2)cc1,test_scaffolds
COc1ccc(NS(=O)(=O)c2ccc(C)s2)cn1,test_scaffolds
Cc1cc(C(=O)CSc2ncccc2C#N)c(C)n1C,test_scaffolds
C=CCNC(=O)CSc1ccc2ccccc2n1,test_scaffolds
CC(NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccccn1,test_scaffolds
Cc1noc(C)c1CN1CCc2cc(S(N)(=O)=O)ccc21,test_scaffolds
Cn1nnnc1SCc1nc(N)c2c3c(sc2n1)CCCCC3,test_scaffolds
CCOCc1c(C(=O)Nc2ccncc2)oc2ccccc12,test_scaffolds
Cc1nc2cc(F)ccc2cc1C(=O)Nc1ccncc1,test_scaffolds
Cc1sc2ncnc(NCCc3ccc(-n4cccn4)cc3)c2c1C,test_scaffolds
CCOC(=O)c1ccccc1NC(=O)c1c(CC)noc1C,test_scaffolds
CC(C)C(Sc1nnnn1C)C(=O)NCc1ccccc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cccc(C(=O)OC)c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(NC(C)=O)ccc1OC,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)c1cc2ccccc2s1,test_scaffolds
COc1cc(NC(=O)C2Cc3ccccc3O2)cc(OC)c1OC,test_scaffolds
COC(=O)c1ccc(NC(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
Cc1cc(NC(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)no1,test_scaffolds
CC(=O)Nc1ccccc1OCC(=O)c1cccn1C,test_scaffolds
CC(C)C(Sc1nnnn1C(C)(C)C)C(=O)NCc1ccccc1,test_scaffolds
CC(C)C(Sc1nnnn1C(C)C)C(=O)NCc1ccccc1,test_scaffolds
CC1Oc2ccc(NC(=O)CCc3ccccc3Cl)cc2NC1=O,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2Oc2ccccc2)no1,test_scaffolds
Cc1nn(-c2ccccc2)nc1C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
Cc1ccc(-c2nnc(C(C)Sc3nc(C(C)C)n[nH]3)o2)cc1,test_scaffolds
O=C(C1CCCO1)N1CCC(c2nc3ccccc3o2)CC1,test_scaffolds
O=C(CCc1ccccc1Cl)N1CCN(c2ncccn2)CC1,test_scaffolds
CC(CCc1ccco1)NC(=O)Nc1ccccc1F,test_scaffolds
Cn1c(NCCCOCC2CCCO2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
O=C(CCc1ccc(-c2ccccc2F)o1)NC1CC1,test_scaffolds
CCc1cc(C(=O)Nc2ccc(-n3cnnn3)cc2)sc1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)CCOc2cccc(Cl)c2)c1C,test_scaffolds
O=c1c2ccc(F)cc2ncn1CC(O)COCc1ccccc1F,test_scaffolds
COc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c(OC)c1,test_scaffolds
COc1cc(C)c(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
O=C(CCc1nc2ccccc2c(=O)[nH]1)NCC1(c2ccccc2)CC1,test_scaffolds
COC(=O)c1ccc(CNC(=O)CNC(=O)c2ccco2)cc1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NCc2ccc(C)cc2)n(C)c1,test_scaffolds
CC(CCc1ccco1)NC(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)N1CCCCCC1,test_scaffolds
O=C(NCc1ccccn1)c1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1nc(-c2cccnc2)no1,test_scaffolds
O=C(NCc1ccccn1)c1nc(-c2cccnc2)no1,test_scaffolds
O=C(NCc1cccnc1)c1nc(-c2cccnc2)no1,test_scaffolds
COc1cccc(CNC(=O)c2nc(-c3cccnc3)no2)c1,test_scaffolds
O=C(NCc1ccccc1Cl)c1nc(-c2cccnc2)no1,test_scaffolds
COCCNC(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2,test_scaffolds
COc1ccc(C(=O)N2CCc3c(sc4ncnc(N)c34)C2)cn1,test_scaffolds
CC(Sc1ncnc2ccsc12)c1nc(N)nc(N(C)C)n1,test_scaffolds
CCCC(=O)Nc1ccc(-c2csc(NC(C)=O)n2)cc1,test_scaffolds
Nc1ccc(Cl)cc1C(=O)OCc1nnc(-c2cccs2)o1,test_scaffolds
CC(=O)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccccn1,test_scaffolds
Cc1csc(NC(=O)CCn2cnc3ccccc3c2=O)n1,test_scaffolds
COC(=O)c1cnc2nc(-c3ccncc3)nn2c1C,test_scaffolds
Cc1c(S(=O)(=O)c2ccccc2)c(N)n(Cc2ccco2)c1C,test_scaffolds
Fc1ccc(-c2nn3c(-c4cccnc4)nnc3s2)c(F)c1,test_scaffolds
O=C(CCCn1nnc2ccccc2c1=O)NCc1ccccn1,test_scaffolds
CC(C)C(=O)NC1(C(F)(F)F)NC(=O)N(Cc2cccnc2)C1=O,test_scaffolds
Cc1c(C)n(CC(C)C)c2ncn3nc(CC(C)C)nc3c12,test_scaffolds
O=C(CCCc1nc(-c2ccco2)no1)Nc1cccc2ncccc12,test_scaffolds
c1ccc2c(c1)c1ccccc1n2CCc1nn2cnnc2s1,test_scaffolds
COc1ccc(CCNC(=O)CSc2ncnc3nc[nH]c23)cc1,test_scaffolds
COc1ccc(-c2cnc3c(C#N)cnn3c2N)cc1OC,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
Nc1nc(N2CCC(Cc3ccccc3)CC2)c2nc[nH]c2n1,test_scaffolds
c1c(-c2nc3c4c(ncn3n2)CCC4)n[nH]c1C1CC1,test_scaffolds
CS(=O)(=O)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
CC(C)c1nc2sc3c(=O)n(CC(N)=O)cnc3c2c2c1CCC2,test_scaffolds
CCSc1ncc(Cl)c(C(=O)Nc2cccc(C)n2)n1,test_scaffolds
CCSc1ncc(Cl)c(C(=O)Nc2ccccn2)n1,test_scaffolds
O=C(Nc1ccncc1)c1cc(-c2ccc3c(c2)CCCC3)on1,test_scaffolds
O=c1c2cnc3nc(C(F)(F)F)nn3c2ccn1Cc1ccccn1,test_scaffolds
CCSc1ncc(Cl)c(C(=O)Nc2ncccc2C)n1,test_scaffolds
Cc1ccc(C(=O)NCCCNC(=O)c2ccccc2N)cn1,test_scaffolds
CCOC(=O)C1=C(C)Nc2nc(C)nn2C1c1cccnc1,test_scaffolds
CN1C(Cc2cccnc2)C(O)c2ccccc2S1(=O)=O,test_scaffolds
Cc1nc(-c2ccccc2)sc1C(=O)NCc1cccnc1,test_scaffolds
Nc1nc(Nc2ccc3c(c2)OCO3)c2nc[nH]c2n1,test_scaffolds
Cc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)nc1,test_scaffolds
Nc1ccccc1C(=O)NCCCNC(=O)c1cccnc1,test_scaffolds
Cc1ccc(NC(=O)CCn2nnc3ccccc3c2=O)nc1,test_scaffolds
CCSc1ncc(Cl)c(C(=O)Nc2cc(C)ccn2)n1,test_scaffolds
O=C1CC(C(=O)Nc2ccc(F)cc2)NC(N2CCCCC2)=N1,test_scaffolds
CCC(C)(C)c1nnc(NC(=O)c2ccc(OC)cc2)s1,test_scaffolds
CCC(C)(C)c1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1,test_scaffolds
CCC(C)(C)c1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,test_scaffolds
O=C(Nc1ccccc1F)C1CC(=O)N(CCc2ccc(F)cc2)C1,test_scaffolds
Cc1ccc2cc(CN(C3CCCCC3)S(C)(=O)=O)c(=O)[nH]c2c1,test_scaffolds
Cc1cccc2cc(-c3nc(-c4ccncc4)no3)c(=O)oc12,test_scaffolds
CCC1CCCCN1C(=O)COCc1cc(-c2cccs2)on1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C#N)cc2OC)c1C,test_scaffolds
Cc1cc(=O)[nH]c(SCC(=O)N2CCOCC2)n1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccccc1Cl,test_scaffolds
COc1ccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)c(OC)c1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cccc(Cl)c2)c1C,test_scaffolds
CC(Sc1nc2ncccn2n1)C(=O)NCc1ccco1,test_scaffolds
COc1ccc(C)cc1CN(C)C(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
COC(=O)CC(NC(=O)Cc1c[nH]c2ccccc12)c1ccccc1,test_scaffolds
CC(=O)Nc1ccc(OCc2coc(-c3ccccc3)n2)cc1,test_scaffolds
COc1ccccc1COC(=O)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccccc1OC(F)(F)F,test_scaffolds
CC1CN(C(=O)CSc2nnnn2C(C)C)CC(C)O1,test_scaffolds
N#Cc1cccc(COc2ccc(-c3nnco3)cc2)c1,test_scaffolds
CCC(OC(=O)c1ccccc1OC)C(=O)Nc1cc(C)on1,test_scaffolds
CCC(OC(=O)c1cccc(OC)c1)C(=O)Nc1cc(C)on1,test_scaffolds
CCC(OC(=O)c1ccccc1C)C(=O)Nc1cc(C)on1,test_scaffolds
CCC(OC(=O)c1ccc(OC)c(F)c1)C(=O)Nc1cc(C)on1,test_scaffolds
O=C(CNC(=O)c1cc2ccccc2s1)NCc1ccco1,test_scaffolds
CCC(OC(=O)c1ccccc1)C(=O)Nc1cc(C)on1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C)cc2OC)c1C,test_scaffolds
CCCCc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N2CCCC2)c1C,test_scaffolds
O=C1Cc2cc(-c3csc(COc4ccccc4)n3)ccc2N1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N2CC(C)OC(C)C2)c1C,test_scaffolds
Cc1csc(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)n1,test_scaffolds
O=C(Nc1cccc2cccnc12)c1cc(-c2ccccc2)on1,test_scaffolds
COc1ccccc1-c1cc(=O)c2c(C)nn(-c3ccccc3)c2[nH]1,test_scaffolds
CCCC(=O)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1,test_scaffolds
CCn1c(SCC(=O)c2cc(C)sc2C)nnc1-c1ccco1,test_scaffolds
CC(Sc1ncnc2ccsc12)c1nnc(-c2cccs2)o1,test_scaffolds
Cc1ccc(Oc2ccccc2NC(=O)CSc2ncn[nH]2)cc1,test_scaffolds
CC(Sc1nc(-c2ccccc2)n[nH]1)C(=O)NCc1cccs1,test_scaffolds
COc1cc2nc(Cc3cccs3)oc(=O)c2cc1OC,test_scaffolds
COc1cc2nc(C3CCCC3)oc(=O)c2cc1OC,test_scaffolds
COc1cc(C)c(NC(=O)c2cc(-c3ccccc3)on2)cc1OC,test_scaffolds
Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cccc2ncccc12,test_scaffolds
COc1ccc(OC)c(C(C)NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,test_scaffolds
COc1ccc(C(C)NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1F,test_scaffolds
CCC(OC(=O)c1cccc(C)c1C)C(=O)Nc1cc(C)on1,test_scaffolds
CC1CCc2nc(NC(=O)C(C)NC(=O)c3cccs3)sc2C1,test_scaffolds
O=C(Nc1ccccc1Cl)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
O=C(Nc1ccccc1F)C1CC(=O)N(c2ccccc2Cl)C1,test_scaffolds
O=C(Cn1cc(Br)c(=O)[nH]c1=O)NCc1ccccc1,test_scaffolds
O=c1[nH]c2ccc(-c3csc(-c4cccs4)n3)cc2[nH]1,test_scaffolds
Cc1cc(NC(=O)CN(C)c2c(C#N)c(=O)n(C)c(=O)n2C)no1,test_scaffolds
COC(=O)CNC(=O)CSc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
N#Cc1ccsc1NC(=O)CCc1nc(-c2ccsc2)no1,test_scaffolds
Cc1nnc(NC(=O)c2cc(F)cc(F)c2)s1,test_scaffolds
Cc1nc2cc(NC(=O)c3ccc(-n4cccn4)cc3)ccc2o1,test_scaffolds
CNc1nc(-c2ccc(CNC(C)=O)cc2)cs1,test_scaffolds
Cc1cc(C(=O)NCCc2c[nH]c3ccccc23)c(C)o1,test_scaffolds
CCc1[nH]c(C(=O)NCc2ccc(F)cc2)c(C)c1C(=O)OC,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(F)cc2C(C)=O)c1C,test_scaffolds
O=C(Nc1ccccc1)c1cc(-c2ccccc2)on1,test_scaffolds
O=C(c1cnc2cc3c(cc2c1)OCCCO3)c1cc(F)ccc1O,test_scaffolds
COc1ccc(CNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC,test_scaffolds
COc1cc(OC)cc(C(=O)OC(C)C(=O)Nc2cc(C)on2)c1,test_scaffolds
CC(=O)Nc1cccc(C(=O)NCCCc2ccccc2)c1,test_scaffolds
CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1ccc(C)o1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccccc2C)c1C,test_scaffolds
COc1ccccc1CN(C)C(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
CCC1CCCCN1C(=O)c1cc(Cl)c2c(c1)OCO2,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
N#Cc1ccsc1NC(=O)c1cc(Cl)c2c(c1)OCO2,test_scaffolds
CC1CCCCN1C(=O)COc1ccccc1C#N,test_scaffolds
CN(C)C(=O)C1CCCN1S(=O)(=O)c1ccc(F)c(Cl)c1,test_scaffolds
CC(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1,test_scaffolds
Cc1ccc2[nH]c(=O)c(CN(C)C(=O)c3cccs3)cc2c1,test_scaffolds
CCC(=O)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1,test_scaffolds
CCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccs1,test_scaffolds
CCCn1c(SCc2nc3ccccc3o2)n[nH]c1=O,test_scaffolds
O=C(CSc1nnnn1C1CC1)Nc1ccc2c(c1)OCCCO2,test_scaffolds
NC(=O)c1[nH]cnc1NC(=O)c1ccccc1Br,test_scaffolds
CCCn1c(SCc2cn3c(C)cc(C)nc3n2)n[nH]c1=O,test_scaffolds
Cc1ccccc1CC(=O)NC(C)c1nc2ccccc2[nH]1,test_scaffolds
CC(NC(=O)Cc1ccc(Cl)cc1)c1nc2ccccc2[nH]1,test_scaffolds
Cc1ccnc(NC(=O)c2cc3cc(C)ccc3nc2C)c1,test_scaffolds
O=C1NC(c2ccc3ncccc3c2)Nc2ccccc21,test_scaffolds
Cc1cc2ccccc2n1CC(=O)Nc1ccccc1O,test_scaffolds
Cc1ccnc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
Cc1cccnc1NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1,test_scaffolds
Cc1ccc(NC(=O)c2cc3cc(C)ccc3nc2C)nc1,test_scaffolds
COc1ccc2cc(C(=O)NCc3ccccn3)c(C)nc2c1,test_scaffolds
CCNC(=O)CSc1cc(C)c2ccccc2n1,test_scaffolds
Cc1ccccc1-n1cnnc1SCc1nnnn1-c1ccccc1,test_scaffolds
C#CCNC(=O)CSc1ccc2ccccc2n1,test_scaffolds
COc1ccc(-c2nnc(NC(=O)C3CCCCC3)o2)cc1,test_scaffolds
O=C(CSc1ncn[nH]1)c1cccc(Cl)c1,test_scaffolds
CCOc1ccccc1NC(=O)Cn1cnc2ccsc2c1=O,test_scaffolds
COc1ccc(Cl)cc1NC(=O)Cn1cnc2ccsc2c1=O,test_scaffolds
CC(Sc1ncnc2ccsc12)c1nc2ccccc2c(=O)[nH]1,test_scaffolds
Cc1nnc(NC(=O)CCCSc2ccccc2)s1,test_scaffolds
O=C(CSc1ccccc1)Nc1cccc2ncccc12,test_scaffolds
CCc1nnsc1C(=O)Nc1ccccc1C(C)C,test_scaffolds
CCCCNc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,test_scaffolds
N#Cc1nncn1CC(=O)N1CCSc2ccccc21,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccccc3)on2)c1,test_scaffolds
COC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccccc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NC2CCSc3ccccc32)cc1,test_scaffolds
CC(C)Nc1nc(-c2ccc(O)cc2O)cs1,test_scaffolds
CCOc1ccc(OCC)c(NC(=O)c2c(C)noc2C)c1,test_scaffolds
O=C(NCCc1cccs1)c1ccc(NC(=O)c2ccco2)cc1,test_scaffolds
Cn1cccc1C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1,test_scaffolds
O=C(NCCCOc1ccccc1F)c1ccoc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N2CCOCC2)c1C,test_scaffolds
CCC(OC(=O)c1ccc(C)c(OC)c1)C(=O)Nc1cc(C)on1,test_scaffolds
COc1ccc(-n2nnc(C(=O)NCc3ccco3)c2N)cc1Cl,test_scaffolds
O=C(Nc1ccc(F)cc1)NC1CCC(O)CC1,test_scaffolds
CCCc1nnc2sc(-c3c[nH]c4ccccc34)nn12,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)N1CCCCC1C,test_scaffolds
COC(=O)c1sc2ncccc2c1NC(C)=O,test_scaffolds
CCOC(=O)Nc1c(C(=O)OC)sc2ncccc12,test_scaffolds
CCC(NC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccc(OC)cc1,test_scaffolds
Cn1c(=O)[nH]c(=O)c2c(-c3cccc4ccccc34)ccnc21,test_scaffolds
CCC(Sc1ncnc2sccc12)C(=O)Nc1cc(C)on1,test_scaffolds
Cn1c(=O)c2c(-c3cccc4ccccc34)ccnc2n(C)c1=O,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N=C(N3CCCCC3)N2)cc1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N=C(N3CCCCC3)N2)cc1,test_scaffolds
O=C(Nc1cccc(Cl)c1)C1CCN(c2ncccn2)CC1,test_scaffolds
O=C(NCCNC(=O)c1cc2ccccc2o1)c1cccnc1,test_scaffolds
c1coc(-c2nn3c(C4CCCCC4)nnc3s2)c1,test_scaffolds
Cc1nn(-c2ccccc2Cl)c2c1C(c1ccsc1)CC(O)=N2,test_scaffolds
c1ccc(CCc2nnc3sc(-c4ccco4)nn23)cc1,test_scaffolds
Nc1c(C(=O)NCc2ccco2)nnn1-c1cccc(Cl)c1,test_scaffolds
CCC(NC(=O)Cc1ccccc1)c1nc2ccccc2[nH]1,test_scaffolds
CCOC(=O)c1c(C)nc2nc(-c3ccncc3)nn2c1C,test_scaffolds
Cc1nnc(NC(=O)C(C)Oc2ccc(C#N)cc2)s1,test_scaffolds
CCOc1ccc2nc(NC(=O)c3c(CC)noc3C)sc2c1,test_scaffolds
CSc1ncccc1C(=O)NCCc1cccs1,test_scaffolds
CC(=O)Nc1cccc(C(=O)N(C)Cc2ccc3ccccc3c2)c1,test_scaffolds
NC(=O)c1ccccc1OCc1coc(-c2ccccc2)n1,test_scaffolds
CCCc1cc(C(=O)NCCc2nnc3ccccn23)sc1C,test_scaffolds
COc1ccccc1CC(=O)NC1CCSc2c(F)cccc21,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)NCc1ccc(F)cc1,test_scaffolds
Cc1csc(NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)n1,test_scaffolds
CC(NC(=O)c1ccco1)c1cc2ccccc2o1,test_scaffolds
COC(=O)c1ccc(CNC(=O)c2cccn2C)cc1,test_scaffolds
CCCCCNC(=O)c1c(C)oc2ncn(C)c(=O)c12,test_scaffolds
COc1cccc(C(=O)OCc2nc(-c3cccs3)no2)c1O,test_scaffolds
COc1ccccc1CNC(=O)c1cc(-c2ccccc2)on1,test_scaffolds
CCCC(=O)Nc1nc(-c2ccc(CCNC(C)=O)cc2)cs1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)Nc2cccc(C(N)=O)c2)c1,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2cc(F)ccc2C)no1,test_scaffolds
O=C(NCCc1ccc(Cl)cc1Cl)c1cnccn1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cc(F)c(Cl)cc2Cl)no1,test_scaffolds
N#Cc1ccc(OCC(=O)N2CCCC(C(N)=O)C2)cc1,test_scaffolds
Cc1ccc(C(=O)NCC(=O)N2CC=C(c3ccccc3)CC2)s1,test_scaffolds
CC(On1nnc2ccccc21)C(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)OCc2ccno2)c1C,test_scaffolds
O=c1cc(COc2ccc(Cl)cc2)nc2sccn12,test_scaffolds
O=c1cc(COc2ccc(F)cc2)nc2sccn12,test_scaffolds
CC(=O)c1ccc(NC(=O)C2Cc3cc(Cl)ccc3O2)cc1,test_scaffolds
CNC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CCNc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,test_scaffolds
COc1cc(Br)c(CCNc2ncccn2)cc1OC,test_scaffolds
CC(C)n1nnnc1SCc1cc(Cl)c2c(c1)OCCO2,test_scaffolds
CC(Sc1nnc(NC2CC2)s1)C(=O)N(C)C,test_scaffolds
Cc1csc(SCC(=O)Nc2ccccc2N2CCCC2=O)n1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2F)c1C,test_scaffolds
CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CC(NC(=O)CSc1nc(-c2ccccc2)n[nH]1)c1cccs1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccccc1Cl,test_scaffolds
COc1ccc(NC(=O)C(C)Sc2n[nH]c(N)n2)cc1Cl,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)CCOc2ccccc2Cl)c1C,test_scaffolds
CC(=O)c1ccc(OCc2cc(-c3ccco3)on2)cc1,test_scaffolds
N#Cc1ccccc1OCc1cc(-c2ccco2)on1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(NC(=O)C(C)(C)C)n2)c(F)c1,test_scaffolds
CCc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2C)c1C,test_scaffolds
O=S(=O)(c1cccc(F)c1)N1CCc2ccccc21,test_scaffolds
CCOc1ccc2oc(C(=O)Nc3ccncc3)c(C)c2c1,test_scaffolds
O=C(Cc1ccccc1)NCc1cccc(C(F)(F)F)c1,test_scaffolds
COc1cccc(CNC(=O)Cc2cccc(F)c2)c1,test_scaffolds
CC(Sc1nnnn1C1CC1)c1nnc(-c2ccc(F)cc2)o1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)C(C)Oc2ccc(C#N)cc2Cl)c1C,test_scaffolds
O=C(Nc1cc(Cl)ccc1-n1cncn1)c1ccco1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)C(C)Oc2ccc(C(C)=O)cc2)c1C,test_scaffolds
O=C(Nc1n[nH]c(-c2ccccc2Br)n1)c1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
CCOc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,test_scaffolds
CCC(C)c1ccc(C(=O)Cn2cnnc2C#N)cc1,test_scaffolds
CCCc1ccc(C(=O)Cn2cnnc2C#N)cc1,test_scaffolds
c1ccc(OCCNc2ncnc3c2cnn3-c2ccccc2)cc1,test_scaffolds
Cc1noc(C)c1C(=O)OCCCn1c(=O)[nH]c2ccccc21,test_scaffolds
C=CCn1c(SCc2nc(N)nc(N)n2)nc2ccsc2c1=O,test_scaffolds
N#Cc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)cc1,test_scaffolds
O=C(Nc1cccc(CNC(=O)C2Cc3ccccc3O2)c1)C1CC1,test_scaffolds
COC(=O)c1ccc(OCC(=O)c2ccc[nH]2)c(OC)c1,test_scaffolds
Cc1cccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1,test_scaffolds
O=C(c1cccc(F)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,test_scaffolds
C=CCc1cc(C(=O)Nc2nc3ccccc3[nH]2)cc(OC)c1OC,test_scaffolds
CCn1c(SCc2cn3cccc(C)c3n2)n[nH]c1=O,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N2CCCC2C(=O)N(C)C)c1,test_scaffolds
CC1CCCN(C(=O)COC(=O)CNC(=O)c2ccco2)C1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cc(Cl)ccc1F,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)C1Cc2ccccc2O1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2)c1C,test_scaffolds
CCC(=O)N(c1nnc(SCCNC(C)=O)s1)C1CC1,test_scaffolds
COc1ccccc1NC(=O)NCCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
Cc1ccc(NC(=O)CCc2c(C)noc2C)c(Cl)c1,test_scaffolds
CCc1nnsc1C(=O)Nc1cccc(Cl)c1C,test_scaffolds
Cc1csc(=O)n1CCC(=O)NC1CCCc2ccccc21,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)Nc1cc(C)on1)CC2,test_scaffolds
O=c1[nH]c2nnc(SCCc3ccccc3)n2c2c1CCCC2,test_scaffolds
Cc1cc(C)n(-c2nc3c(c(=O)n2CC(=O)N2CCCC2)CCC3)n1,test_scaffolds
Cc1nc2ccc(NC(=O)Cc3ccc4c(c3)OCO4)cc2s1,test_scaffolds
O=C(Cc1ccc2c(c1)OCO2)Nc1nc(-c2ccccn2)cs1,test_scaffolds
CNC(=O)Cc1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
COCCNC(=O)Cc1cn(Cc2ccc(F)cc2)c2ccccc12,test_scaffolds
CNC(=O)Cc1cn(Cc2ccc(F)cc2)c2ccccc12,test_scaffolds
Cc1cc2c(cc1NC(=O)Cc1ccccc1)n(C)c(=O)n2C,test_scaffolds
Cc1cc2c(cc1NC(=O)CCc1ccccc1)n(C)c(=O)n2C,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)oc2c1)c1ccccc1,test_scaffolds
Cc1ccccc1C(=O)Nc1ccc2[nH]c(=O)oc2c1,test_scaffolds
CCOc1ccccc1C(=O)Nc1ccc2[nH]c(=O)oc2c1,test_scaffolds
CCOc1ccc(C(=O)Nc2ccc3[nH]c(=O)oc3c2)cc1OCC,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)oc2c1)c1ccc2c(c1)OCO2,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)oc2c1)c1ccccc1Cl,test_scaffolds
COc1cccc(OC)c1C(=O)Nc1ccc2[nH]c(=O)oc2c1,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)oc2c1)c1cccc(Cl)c1,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)c3ccccc3Cl)ccc21,test_scaffolds
COc1ccc(-c2ocnc2C(=O)NCc2ccccc2)cc1,test_scaffolds
COc1ccc(-c2ocnc2C(=O)NCc2ccc(C)cc2)cc1,test_scaffolds
COc1ccc(-c2ocnc2C(=O)NCc2cccc(C)c2)cc1,test_scaffolds
COc1ccc(-c2ocnc2C(=O)NCc2ccccc2OC)cc1,test_scaffolds
COc1ccc(-c2ocnc2C(=O)NCc2cccs2)cc1,test_scaffolds
COc1ccc(-c2ocnc2C(=O)NCc2ccccc2F)cc1,test_scaffolds
COc1ccc(-c2ocnc2C(=O)NCc2ccccc2C)cc1,test_scaffolds
COc1ccc(-c2ocnc2C(=O)NCc2cccc(F)c2)cc1,test_scaffolds
COc1cccc(-c2ocnc2C(=O)Nc2c(C)cccc2C)c1,test_scaffolds
COc1cccc(-c2ocnc2C(=O)NCc2cccc(C)c2)c1,test_scaffolds
COc1cccc(-c2ocnc2C(=O)NCc2ccccc2C)c1,test_scaffolds
COc1ccc(-c2ocnc2C(=O)Nc2ccccc2F)cc1OC,test_scaffolds
CCn1nc(C)c(CCNC(=O)Nc2ccc3c(c2)OCO3)c1C,test_scaffolds
O=C(NCc1ccco1)C1CCN(c2ccccc2)C1=O,test_scaffolds
O=C(NCc1ccco1)C1CCN(c2ccc(Cl)cc2)C1=O,test_scaffolds
O=C(NCc1ccco1)C1CCN(c2ccc(F)cc2)C1=O,test_scaffolds
CC1c2cccn2CCN1C(=O)NCCc1ccccc1,test_scaffolds
O=C(c1cccc(Cl)c1)n1c(=O)oc2ccccc21,test_scaffolds
COc1cc(OC)cc(C(=O)n2c(=O)oc3ccccc32)c1,test_scaffolds
O=C(c1ccccc1F)n1c(=O)oc2ccccc21,test_scaffolds
CCOc1ccc(C(=O)n2c(=O)oc3ccccc32)cc1,test_scaffolds
CCOc1ccccc1C(=O)n1c(=O)oc2ccccc21,test_scaffolds
O=C(c1cccc(F)c1)n1c(=O)oc2ccccc21,test_scaffolds
COc1cccc(C(=O)n2c(=O)oc3ccc(C)cc32)c1,test_scaffolds
COc1ccc(C(=O)n2c(=O)oc3ccc(C)cc32)cc1OC,test_scaffolds
COc1cc(OC)cc(C(=O)n2c(=O)oc3ccc(C)cc32)c1,test_scaffolds
Cc1ccc2oc(=O)n(C(=O)c3ccccc3F)c2c1,test_scaffolds
COc1ccc(C(=O)n2c(=O)oc3ccc(C)cc32)cc1,test_scaffolds
Cc1ccc2oc(=O)n(C(=O)c3ccccc3)c2c1,test_scaffolds
Cc1ccc2oc(=O)n(C(=O)c3cccc(F)c3)c2c1,test_scaffolds
Cc1nn(C)c(C)c1CNS(=O)(=O)c1cccs1,test_scaffolds
CCn1nc(C)c(CNS(=O)(=O)c2cccs2)c1C,test_scaffolds
O=c1[nH]c(=O)n(CCc2ccccc2)c2nccc(-c3ccccc3)c12,test_scaffolds
O=c1c2ccccc2nc2n1CCN2Cc1ccccc1F,test_scaffolds
Cc1cc(C(=O)NCCc2c[nH]c3ccccc23)no1,test_scaffolds
CCc1nnc2sc(-c3c[nH]c4ccccc34)nn12,test_scaffolds
Cc1[nH]c2ccccc2c1-c1csc(NC(=O)C2CC2)n1,test_scaffolds
O=C(CNC(=O)c1ccccc1F)NCCc1c[nH]c2ccccc12,test_scaffolds
CCc1sc2nnn(CC(=O)NC3CCCCC3)c(=O)c2c1C,test_scaffolds
Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccco1,test_scaffolds
Cc1nn(-c2ccc(Cl)cc2)c2c1C(c1ccsc1)CC(O)=N2,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NC(C)c3ccco3)ccc21,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N2CC(C)OC(C)C2)c1C,test_scaffolds
CCSc1nnc(NC(=O)c2cc(F)ccc2F)s1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1cc(F)ccc1F,test_scaffolds
COc1ccc2cc(C(=O)Nc3nccs3)ccc2c1,test_scaffolds
C=CCNc1nc(-c2ccc(CCNC(C)=O)cc2)c(C)s1,test_scaffolds
Cc1nc2cc(NC(=O)c3cc(=O)[nH]c4ccccc34)ccc2o1,test_scaffolds
Cc1ccc(CNC(=O)CSc2nnc(-c3ccco3)n2C)cc1,test_scaffolds
Cc1ccccc1NC(=O)C(C)Sc1nnc(-c2ccco2)n1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2OC)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2NC(C)=O)c1C,test_scaffolds
NC(=O)NCc1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
Cc1cc(SCC(=O)N(C)CCC#N)nc2c(C)cccc12,test_scaffolds
Oc1ccc(C=Cc2n[nH]c(-c3ccccc3O)n2)cc1,test_scaffolds
C=CCn1nnc(NC(=O)c2cncc(Br)c2)n1,test_scaffolds
O=C(NCC(F)(F)F)c1cccc2cccnc12,test_scaffolds
c1ccc(-n2cnnc2SCc2nnnn2-c2ccccc2)cc1,test_scaffolds
Cc1nnc(SCc2nnnn2-c2ccccc2)n1-c1ccccc1,test_scaffolds
CC(OC(=O)c1nccnc1N)C(=O)Nc1cccc2ccccc12,test_scaffolds
O=C(COc1cccc2ccccc12)NCc1nc2ccccc2[nH]1,test_scaffolds
COc1cccc(C(=O)Nc2nc(-c3ccc[nH]3)cs2)c1,test_scaffolds
O=C(CCc1nc(-c2cccs2)no1)NCc1ccc(F)cc1,test_scaffolds
O=C(CCC(=O)NC12CC3CC(CC(C3)C1)C2)Nc1cccnc1,test_scaffolds
Cn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)SCC2,test_scaffolds
CC1CCN(C(=O)CSc2nc3c(c(=O)n2C)SCC3)CC1,test_scaffolds
CCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)SCC2,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2c(C)nc3ncnn3c2O)cc1,test_scaffolds
Cc1nc2nc(C)c(NS(=O)(=O)c3ccc(C)c(C)c3)c(O)n2n1,test_scaffolds
COc1ccc(NS(=O)(=O)c2cc3[nH]c(=O)[nH]c3cc2C)cc1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2cc3[nH]c(=O)[nH]c3cc2C)cc1,test_scaffolds
CCc1nc2nc(C)cc(Nc3ccccc3OC)n2n1,test_scaffolds
CCc1c(C)nc2ncnn2c1Nc1cc(OC)c(OC)c(OC)c1,test_scaffolds
CSc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1,test_scaffolds
CCC(=O)N1CCCc2cc(NC(=O)Cc3ccc(F)cc3)ccc21,test_scaffolds
Cc1nn(C(=O)C(C)(C)C)c(C)c1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1nn(C(=O)CC(C)C)c(C)c1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1nn(C(=O)C2CC2)c(C)c1S(=O)(=O)N1CCCCC1,test_scaffolds
CCOc1ccc(-n2nnnc2CNC(=O)C2CCCC2)cc1,test_scaffolds
Cc1ccc(-n2nnnc2CNC(=O)C2CCCC2)cc1,test_scaffolds
Cc1ccc(-n2nnnc2CNC(=O)c2ccc3ccccc3c2)cc1,test_scaffolds
Cc1ccc(-n2nnnc2CNC(=O)c2cc3ccccc3o2)cc1,test_scaffolds
O=C(NCc1nnnn1-c1ccccc1)c1ccc2ccccc2c1,test_scaffolds
O=C(NCc1nnnn1-c1ccc(Cl)cc1)C1CCCC1,test_scaffolds
O=C(NCc1nnnn1-c1ccc(F)c(F)c1)C1CCCC1,test_scaffolds
O=C(NCc1nnnn1-c1ccc(F)cc1)C1CCCC1,test_scaffolds
O=C(NCc1nnnn1-c1ccc(F)cc1)c1ccc2ccccc2c1,test_scaffolds
O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,test_scaffolds
COc1c(C)cnc2c1c(=O)n(Cc1cccnc1)c(=O)n2C,test_scaffolds
CCc1cnc2c(c1OC)c(=O)n(Cc1cccnc1)c(=O)n2C,test_scaffolds
COc1ccnc2c1c(=O)n(CC(=O)NC1CCCC1)c(=O)n2C,test_scaffolds
COc1ccnc2c1c(=O)n(Cc1cccc3ccccc13)c(=O)n2C,test_scaffolds
COc1ccnc2c1c(=O)n(Cc1cccnc1)c(=O)n2C,test_scaffolds
CCOc1c(C)cnc2c1c(=O)n(Cc1cccnc1)c(=O)n2C,test_scaffolds
CCOc1c(CC)cnc2c1c(=O)n(Cc1cccnc1)c(=O)n2C,test_scaffolds
CCOc1ccnc2c1c(=O)n(CC(=O)NC1CCCC1)c(=O)n2C,test_scaffolds
CCOc1ccnc2c1c(=O)n(Cc1cccnc1)c(=O)n2C,test_scaffolds
CCCOc1ccnc2c1c(=O)n(Cc1cccnc1)c(=O)n2C,test_scaffolds
Cc1ccn2cc(-c3ccc(NC(=O)C4CCCO4)cc3)nc2n1,test_scaffolds
O=C(CSc1nnc2n1CCN2c1ccccc1)NC1CCCC1,test_scaffolds
O=C(CNC(=O)c1ccc(F)cc1)NCCc1c[nH]c2ccccc12,test_scaffolds
O=c1c2ccccc2nc2n1CCN2Cc1ccccc1Cl,test_scaffolds
CCc1sc2nc(NCc3ccco3)n3ncnc3c2c1C,test_scaffolds
O=c1c2cnc3nc(-c4ccccc4)nn3c2ccn1Cc1ccco1,test_scaffolds
Cc1nc(COc2ccc(C(=O)NC(C)C(C)C)cc2)no1,test_scaffolds
Cc1cc(N2CCN(c3ncccn3)CC2)nc(C(C)C)n1,test_scaffolds
CCc1sc2nc(NCc3ccco3)n3nc(C)nc3c2c1C,test_scaffolds
COc1ccc(CCC(=O)Nn2c(=O)oc3ccccc3c2=O)cc1,test_scaffolds
O=C(NCc1ccc(F)cc1)NCc1ccc(F)cc1,test_scaffolds
COc1cc2nnc3c(c(C)nn3Cc3ccccc3)c2cc1OC,test_scaffolds
O=C(NCCCNc1cc(=O)oc2ccccc12)c1cccnc1,test_scaffolds
c1ccc2c(c1)CC(CNc1ncnc3sccc13)CO2,test_scaffolds
Cc1cc(NC(=O)N(C)Cc2cccs2)no1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)NCCCc1ccccc1,test_scaffolds
CSc1ccc(C(=O)CCC(=O)NC2CCCCC2)cc1,test_scaffolds
COc1cc(S(=O)(=O)NCC2CCCCC2)ccc1NC(C)=O,test_scaffolds
Cc1ccc(NC(=O)C(C)Sc2n[nH]c(N)n2)cc1F,test_scaffolds
Cc1ccc(C(=O)NCC(=O)NCCc2c[nH]c3ccccc23)cc1,test_scaffolds
CNC(=O)Cc1cn(Cc2cc(OC)cc(OC)c2)c2ccccc12,test_scaffolds
CCOC(=O)C1CCN(c2csc3ccccc3c2=O)CC1,test_scaffolds
Cc1ccc(O)c(NC(=O)CSc2nnc(-c3ccco3)n2C)c1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2ccccc2Br)no1,test_scaffolds
O=C(Nc1cccc(-n2cnnn2)c1)C1(c2ccccc2)CC1,test_scaffolds
Nc1nonc1CSc1nnc2c(n1)[nH]c1ccccc12,test_scaffolds
Cc1cc(C)c(CNC(=O)c2ccc(NC(=O)C3CC3)cc2)c(=O)[nH]1,test_scaffolds
CC(C)CC(=O)Nc1sc2c(c1C(=O)OC(C)C(N)=O)CCC2,test_scaffolds
CC1CN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC(C)O1,test_scaffolds
C=CCSc1nnc(NC(=O)c2ccc(C(=O)OC)cc2)s1,test_scaffolds
CCCCNC(=O)CSc1ccc2ccccc2n1,test_scaffolds
CCCn1c(NC(=O)c2cccc(NC(C)=O)c2)nc2ccccc21,test_scaffolds
CCn1nc(C(=O)N2CCCC3CCCCC32)c2ccccc2c1=O,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(OC)c(F)c2)cc1,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)Oc1ccc(F)cc1Br,test_scaffolds
CC(=O)c1sc(NC(=O)CCc2c(C)noc2C)nc1C,test_scaffolds
COc1cc(C(=O)Nc2nc3ccccc3[nH]2)cc(Cl)c1OC,test_scaffolds
c1ccc(Cn2nnnc2SCc2cc(-c3ccco3)on2)cc1,test_scaffolds
CCn1nc(C(=O)Nc2ccc(C)cc2F)c2ccccc2c1=O,test_scaffolds
COc1ccc(C(=O)NCCC(=O)N2CCCC2)cc1F,test_scaffolds
c1ccc2oc(CSc3nnc(NC4CC4)s3)nc2c1,test_scaffolds
O=C(CNC(=O)c1ccc(Cl)cc1)NCc1ccncc1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)c2cc3c(F)cccc3s2)cc1,test_scaffolds
COc1ccc(Cl)cc1CC(=O)NCc1nc2ccccc2n1C,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)OCC(=O)N(C)CCC#N,test_scaffolds
Cc1ccc2nc(C)c(C(=O)Nc3ccccn3)cc2c1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N2CCOCC2)c1C,test_scaffolds
COCCCNC(=O)c1nnc(-c2cccnc2)o1,test_scaffolds
CNc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)oc2c1)c1cccc(F)c1,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)c3cccc(Cl)c3)ccc21,test_scaffolds
Cc1cc2occ(CC(=O)NCC(=O)NCc3ccco3)c2cc1C,test_scaffolds
COc1cc(C(=O)Nc2ccc3[nH]c(=O)oc3c2)cc(OC)c1OC,test_scaffolds
Cc1nnc(NC(=O)c2ccc(C)c(F)c2)s1,test_scaffolds
COc1ccc(C)cc1CCNC(=O)c1cnc(C)cn1,test_scaffolds
CC1CC1C(=O)Nc1cccc(C(=O)NC2CC2)c1,test_scaffolds
CC(=O)Nc1ccccc1OCCOc1cccc(C)c1,test_scaffolds
O=C(NCc1ccccn1)c1cc2c(F)cccc2s1,test_scaffolds
O=C(NCc1ccccn1)c1cc2ccccc2s1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2OC)c1C,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC2)c1C,test_scaffolds
Cc1nc2ncnn2c(O)c1CCC(=O)NCCCc1ccccc1,test_scaffolds
O=C(c1cc(-c2ccccc2)[nH]n1)N1CCN(c2ccccc2)CC1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(C)c(OC)c2)s1,test_scaffolds
COc1cc(C(=O)Nc2nnc(C(C)C)s2)ccc1C,test_scaffolds
O=C(OCc1nc(-c2ccsc2)no1)c1cccc(O)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)CCOc2cc(C)cc(C)c2)c1,test_scaffolds
O=C(Cn1[nH]c(=O)ccc1=O)N1CCCc2ccccc21,test_scaffolds
CCc1ccc(NC(=O)C2CC(=O)N=C(N3CCCCC3)N2)cc1,test_scaffolds
CCC(C)(C)c1nnc(NC(=O)c2cc(OC)cc(OC)c2)s1,test_scaffolds
Cc1nc2ccccn2c(=O)c1NC(=O)c1cccc2ccccc12,test_scaffolds
CCOCC(=O)Nc1c(C)nc2ccccn2c1=O,test_scaffolds
Cc1nc2ccc(Cl)cn2c(=O)c1NC(=O)CC(C)(C)C,test_scaffolds
CCOCC(=O)Nc1c(C)nc2ccc(Cl)cn2c1=O,test_scaffolds
COCC(=O)Nc1c(C)nc2cc(C)ccn2c1=O,test_scaffolds
CCOCC(=O)Nc1c(C)nc2cc(C)ccn2c1=O,test_scaffolds
COCC(=O)Nc1c(C)nc2c(C)cccn2c1=O,test_scaffolds
CCOCC(=O)Nc1c(C)nc2c(C)cccn2c1=O,test_scaffolds
CC(C)Sc1cccc(C(=O)Nc2nnc(-c3ccccn3)o2)c1,test_scaffolds
CCNc1cc(C)nc(N2CCN(C(=O)Nc3ccccc3)CC2)n1,test_scaffolds
CC(C)Sc1ccc(C(=O)Nc2nnc(-c3ccccn3)o2)cc1,test_scaffolds
CCOC(=O)c1sc(NC(=O)c2ccno2)nc1C,test_scaffolds
CCOC(=O)c1csc(NC(=O)c2ccno2)n1,test_scaffolds
CCN1C(=O)c2cccc3c(NC(=O)c4ccno4)ccc1c23,test_scaffolds
O=C(Nc1nc2c(s1)Cc1ccccc1-2)c1ccno1,test_scaffolds
COc1cccc(N2CC(NC(=O)c3ccccc3)CC2=O)c1,test_scaffolds
Nc1cc(=O)[nH]c(SCC(=O)NCCC2=CCCCC2)n1,test_scaffolds
Cc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c(C)c1,test_scaffolds
CCCn1c(SCc2nc(-c3ccccc3OC)no2)n[nH]c1=O,test_scaffolds
CN(CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1,test_scaffolds
COc1ccc(-c2nc(C(=O)NC3CC3)cs2)cc1,test_scaffolds
COc1cc(C(=O)NC2CCOc3ccccc32)cc(Cl)c1O,test_scaffolds
O=C(c1cnc2cc3c(cc2c1)OCCCO3)c1ccccc1O,test_scaffolds
N#Cc1cc(C(=O)c2ccccc2)c2nccn2c1N,test_scaffolds
CCOC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
NC(=O)c1ccc(N2CCCC2)c(NCC(=O)NC2CCCC2)c1,test_scaffolds
CC(=O)Nc1cccc(C(=O)NCCC(=O)N2CCCC2)c1,test_scaffolds
COc1cc(C(=O)NCCC(=O)N2CCCC2)ccc1OC(F)F,test_scaffolds
COc1ccc(OC)c(C(=O)NCCC(=O)N2CCCC2)c1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)N2CCCC(C(N)=O)C2)s1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2ccccc2C(N)=O)cc1,test_scaffolds
CCc1ccccc1Nc1nnc(SC2CCOC2=O)s1,test_scaffolds
CCc1ccccc1Nc1nnc(SC2CC(C)OC2=O)s1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NCc2ccncc2)cc1C,test_scaffolds
COc1c(C)cnc2c1c(=O)n(CC(=O)NC1CCCC1)c(=O)n2C,test_scaffolds
O=C(CSc1ncc(CO)n1C1CC1)Nc1ccc2c(c1)OCO2,test_scaffolds
Cc1ccsc1C(=O)OCC(=O)Nc1cc(F)cc(F)c1,test_scaffolds
O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,test_scaffolds
O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1ccc(Cl)cc1,test_scaffolds
COc1cccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)c1,test_scaffolds
CCOC(=O)c1oc2ccc(NC(=O)c3cccnc3)cc2c1C,test_scaffolds
CCOC(=O)c1oc2cc(NC(=O)c3ccco3)ccc2c1C,test_scaffolds
O=C(Nc1ccc2oc(-c3ccccc3)cc(=O)c2c1)c1cccnc1,test_scaffolds
O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)C1CC1,test_scaffolds
O=C(NCCn1nc(-c2ccc(Cl)cc2)ccc1=O)C1CC1,test_scaffolds
Cn1cc(C(=O)N2CCCCC2)c2nn(-c3ccccc3)c(=O)c-2c1,test_scaffolds
Cn1cc(C(=O)NCc2ccco2)c2nn(-c3ccccc3)c(=O)c-2c1,test_scaffolds
CCNC(=O)CSc1nnc(Cc2ccccc2)n1CC,test_scaffolds
O=C(CCc1ccccc1)Nc1noc2ccccc12,test_scaffolds
COc1ccc(CCC(=O)Nc2noc3ccccc23)cc1,test_scaffolds
O=C(COc1ccccc1)Nc1cc2c(cc1C1CC1)OCCO2,test_scaffolds
O=C(NCC1CCCO1)c1ccccc1NC(=O)C1CCCO1,test_scaffolds
COCCn1cc(C(=O)c2ccco2)c2ccccc21,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)CSc2cn[nH]n2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)CSc2n[nH]c(N)n2)c(F)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O,test_scaffolds
O=C(NCC(=O)N1CCCC1)c1ccc(OCc2ccccc2)cc1,test_scaffolds
CCCc1cc(=O)[nH]c(SCc2nnc(C)o2)n1,test_scaffolds
CNS(=O)(=O)c1cccc(C(=O)NCCCc2ccccc2)c1,test_scaffolds
Cc1cc(-c2ccc(S(=O)(=O)N3CCCC3)s2)[nH]n1,test_scaffolds
O=C(COC(=O)C1CC1)Nc1c(F)cc(F)cc1Br,test_scaffolds
CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1NCC(=O)NC(C)C,test_scaffolds
CCCNC(=O)CNC1=NS(=O)(=O)C(c2ccc(C)cc2)=C1CC,test_scaffolds
N#Cc1ccc(CSc2nc3ncccc3o2)cc1,test_scaffolds
CCC(Sc1nc2ncccc2o1)C(=O)NCc1ccc(C)cc1,test_scaffolds
O=C(CSc1nc2ncccc2o1)Nc1ccc2c(c1)OCO2,test_scaffolds
CCOC(=O)N1CCC(NC(=O)Cn2c(=O)oc3ccccc32)CC1,test_scaffolds
COc1ccccc1CNC(=O)CSc1cc(C)[nH]c(=O)n1,test_scaffolds
CS(=O)(=O)Nc1ccccc1C(=O)NCCC(=O)N1CCCC1,test_scaffolds
Cc1cccc(OCCNC(=O)Cn2nc(-c3ccco3)oc2=O)c1,test_scaffolds
Cc1ccc(-c2noc(Cn3nc(-c4ccco4)oc3=O)n2)cc1,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1cccc(Cl)c1Cl,test_scaffolds
COC(=O)c1cc(CNc2nccc(OC)n2)ccc1OC,test_scaffolds
CC(NC(=O)CNC(=O)c1ccco1)c1ccc2ccccc2c1,test_scaffolds
COc1ccc(CC(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1,test_scaffolds
COc1cccc(CC(=O)Nc2cc3c(cc2Cl)OCCCO3)c1,test_scaffolds
CCC(CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1,test_scaffolds
Cn1c(SCC(=O)Nc2ccccc2)nc2ccsc2c1=O,test_scaffolds
Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2ccsc2c1=O,test_scaffolds
Cn1c(SCC(=O)Nc2cccc(F)c2)nc2ccsc2c1=O,test_scaffolds
COC(=O)c1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
Cc1ccc(C2=CCN(C(=O)CNC(=O)c3ccco3)CC2)cc1,test_scaffolds
O=S(=O)(Nc1cc2c(cc1Cl)OCCO2)c1cccc(F)c1,test_scaffolds
CCC(CNC(=O)c1cnccn1)c1ccccc1,test_scaffolds
CNS(=O)(=O)Cc1ccccc1CNC(=O)Cc1ccc(C)cc1,test_scaffolds
COc1cccc(NC(=O)c2cc(-c3ccccc3)on2)c1,test_scaffolds
COc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(Br)c1O,test_scaffolds
Cc1nc2ncnc(N)c2c(-c2cccs2)c1C(C)C,test_scaffolds
COc1ccc(OC)c(-c2c3c(nc4ncnc(N)c24)CCC3)c1,test_scaffolds
COc1cccc(-c2c3c(nc4ncnc(N)c24)CCC3)c1OC,test_scaffolds
COc1cccc(-c2c3c(nc4ncnc(N)c24)CCC3)c1,test_scaffolds
Nc1ncnc2nc3c(c(-c4ccccc4)c12)CCC3,test_scaffolds
Nc1ncnc2nc3c(c(-c4ccccc4Cl)c12)CCC3,test_scaffolds
Cc1nc2ncnc(N)c2c(-c2cccs2)c1C,test_scaffolds
CCOc1ccc(-c2c3c(nc4ncnc(N)c24)CCC3)cc1OC,test_scaffolds
CCOCc1nnc(NC(=O)c2ccc(NC(=O)CC)cc2)s1,test_scaffolds
Cc1ccc(S(=O)(=O)CC(=O)N2c3ccccc3CC2C)cc1,test_scaffolds
CC(C(=O)NCc1ccco1)N(c1ccc(F)cc1)S(C)(=O)=O,test_scaffolds
Cc1ccc(C)c(NC(=O)CCc2nc(-c3cccnc3)no2)c1,test_scaffolds
CCOc1ccc(NC(=O)CCc2nc(-c3cccnc3)no2)cc1,test_scaffolds
O=C(CCCc1nc(-c2cccs2)no1)NC1CCCC1,test_scaffolds
NC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ccc(C(N)=O)cc3)CC2=O)c1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1,test_scaffolds
CCC(=O)Nc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CC(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CCCCC(=O)Nc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CC(C)(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CCCC(=O)Nc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
O=C(Cc1ccccc1)Nc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
O=C(COc1ccccc1)Nc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
Cc1ccc(CC(=O)Nc2nnc(-c3ccc4c(c3)OCO4)o2)cc1,test_scaffolds
O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)c1cccs1,test_scaffolds
Nc1cc(=O)[nH]c(SCC(=O)N2CCOCC2)n1,test_scaffolds
Cc1ccc2c(CC(=O)NCc3cccnc3)cc(=O)oc2c1,test_scaffolds
Cc1ccc2c(CC(=O)NCc3ccco3)cc(=O)oc2c1,test_scaffolds
COc1cc(OC)c2c(C(F)(F)F)ccnc2c1,test_scaffolds
O=c1[nH]cnc2sc3c(c12)CCN(c1ccccc1)C3,test_scaffolds
COc1ccc2c(CC(=O)NCC3CCCO3)cc(=O)oc2c1,test_scaffolds
COc1ccc2c(CC(=O)NCc3cccnc3)cc(=O)oc2c1,test_scaffolds
COc1ccc2c(CC(=O)NCc3ccco3)cc(=O)oc2c1,test_scaffolds
CC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccccc3)cc21,test_scaffolds
CC1CC1C(=O)Nc1cccc(-c2nnnn2C2CC2)c1,test_scaffolds
Cc1nc2cc(NC(=O)c3cnc4onc(C(C)C)c4c3)ccc2o1,test_scaffolds
CCC(NC(=O)NCc1ccc(OC)cc1)c1ccc(Cl)cc1,test_scaffolds
COc1ccccc1CNC(=O)NCc1ccccc1OC(F)F,test_scaffolds
O=C(NCc1ccc(F)cc1)NCc1ccccc1OC(F)F,test_scaffolds
CCC(NC(=O)NCc1cccc(OC)c1)c1ccc(OC)cc1,test_scaffolds
CCC(NC(=O)NCc1cccc(OC)c1)c1ccc(Cl)cc1,test_scaffolds
CC1CN(C(=O)COC(=O)c2nccnc2N)CC(C)O1,test_scaffolds
O=C(NC1CC1)c1cccc(NC(=O)c2cnc3ccccc3n2)c1,test_scaffolds
O=C(Nc1ccccc1C(=O)NC1CC1)c1ccc2ccccc2n1,test_scaffolds
CC1CC1C(=O)Nc1nc2ccc(F)cc2s1,test_scaffolds
Cc1ccccc1C(C)NC(=O)CSc1nnnn1C,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2ccccc2C)no1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(Cl)cc1F,test_scaffolds
Cc1n[nH]c(C)c1C(C)C(=O)NCc1ccccc1Br,test_scaffolds
CCc1nnsc1C(=O)Nc1cccc(SC)c1,test_scaffolds
O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NCC1CCCO1,test_scaffolds
COc1cccc(-c2noc(CSc3n[nH]c(=O)n3C3CC3)n2)c1,test_scaffolds
CC(C)(C)C(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(C)CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC=Cc1ccc(OCC(=O)Nc2nnc(C)s2)c(OC)c1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)c1cc(C)nc2ccccc12,test_scaffolds
Cc1ccc(OCC(=O)NCc2ccco2)c2c1C(C)CC2=O,test_scaffolds
COc1ccc(Cn2cnc3c(cnn3C)c2=O)cc1Br,test_scaffolds
COc1cc(CNC(=O)c2ccc3cn[nH]c3c2)cc(OC)c1OC,test_scaffolds
CCC(C)c1ccccc1NC(=O)C(C)Sc1n[nH]c(N)n1,test_scaffolds
Cc1nc(-c2ccc(CCNC(=O)c3cnccn3)s2)cs1,test_scaffolds
CC(NS(=O)(=O)c1cc(F)cc(F)c1)C1CC1,test_scaffolds
CCOC(=O)C1CCN(c2nc(-c3ccccc3)no2)CC1,test_scaffolds
c1ccc(-c2noc(N3CCC4(CC3)OCCO4)n2)cc1,test_scaffolds
Fc1ccccc1-c1noc(N2CCC3(CC2)OCCO3)n1,test_scaffolds
COc1ccc(-c2noc(Nc3cccc(C#N)c3)n2)cc1OC,test_scaffolds
COc1cccc(-c2noc(N3CCC4(CC3)OCCO4)n2)c1OC,test_scaffolds
COc1cccc(-c2noc(N3CCC(C)CC3)n2)c1,test_scaffolds
COc1cccc(-c2noc(N3CCC4(CC3)OCCO4)n2)c1,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,test_scaffolds
O=C(c1n[nH]c2c1CCc1ccccc1-2)N1CCOCC1,test_scaffolds
COc1ccc2c(c1)CCc1c(C(=O)N3CCOCC3)n[nH]c1-2,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1n[nH]c2c1COc1ccccc1-2,test_scaffolds
O=C(c1n[nH]c2c1COc1ccccc1-2)N1CCOCC1,test_scaffolds
CC(=O)c1ccc(NC(=O)C2Cc3ccccc3N2C(C)=O)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)C2Cc3ccccc3N2C(C)=O)c1,test_scaffolds
CCCc1nnc(NC(=O)Cn2ccccc2=O)s1,test_scaffolds
Cc1nn(C)c2sc(C(=O)Nc3cccc(-n4cnnn4)c3)cc12,test_scaffolds
Cc1cc(NC(=O)C(Sc2ncn[nH]2)c2ccccc2)no1,test_scaffolds
Cc1ccc(C(=O)OCc2nnc(-c3cccs3)o2)cc1O,test_scaffolds
CC(=O)Nc1ccccc1OCCOc1cccc(Cl)c1,test_scaffolds
COC(=O)C(Cc1ccccc1)NC(=O)c1cc2ccccc2o1,test_scaffolds
COc1ccc(-c2nc(NC(=O)c3ccc(C)cc3)n[nH]2)cc1OC,test_scaffolds
CC(=O)NCCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
Cc1cnc(C(=O)Nc2nc(-c3cc(C)sc3C)cs2)cn1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(N2CCNC(=O)C2=O)CC1,test_scaffolds
Cc1cc(NC(=O)c2oc3ccccc3c2C)no1,test_scaffolds
CC(=O)N1CCC(C(=O)N(C)Cc2ccc3c(c2)OCCO3)CC1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)cc1F,test_scaffolds
Cc1cnc(NC(=O)CCCc2cccs2)s1,test_scaffolds
Cc1cnc(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)cn1,test_scaffolds
Cc1cc(-c2csc(NC(=O)c3cnccn3)n2)c(C)s1,test_scaffolds
Cc1cc(C)c(C)c(OCCCNC(=O)c2cnccn2)c1,test_scaffolds
Cc1ccc(C)c(COC(=O)c2cccc(-n3cnnn3)c2)c1,test_scaffolds
N#Cc1ccc(OCCOC(=O)c2cccc(-n3cnnn3)c2)cc1,test_scaffolds
N#Cc1ccc(COC(=O)c2cccc(-n3cnnn3)c2)cc1,test_scaffolds
O=C(OCc1ccccc1)c1cccc(-n2cnnn2)c1,test_scaffolds
Cc1ccc(OCCSc2nnc(C3CC3)n2C)cc1,test_scaffolds
COc1ccccc1NC(=O)c1cc(-c2ccccc2)on1,test_scaffolds
CC(NC(=O)c1ccc2ccccc2c1)c1ccccn1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NCc1nc2ccccc2[nH]1,test_scaffolds
Cc1cccc(COC(=O)c2cccc(-n3cnnn3)c2)c1,test_scaffolds
Cc1c(Cl)cccc1Nc1nnc(SC2CCOC2=O)s1,test_scaffolds
Cn1c(NCC23CC4CC(CC(C4)C2)C3)c(C#N)c(=O)n(C)c1=O,test_scaffolds
O=C(c1ccc(S(=O)(=O)NCc2ccco2)s1)N1CCCC1,test_scaffolds
Cc1csc(NC(=O)c2occc2-c2ccccc2)n1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(CNC(C)=O)cc2)s1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N2CC(C)OC(C)C2)c1C,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NCc2ccncc2)cc1,test_scaffolds
O=C(NC1CC1)c1cccc(NC(=O)C2CC2(Cl)Cl)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
Cc1cc(C)c(CNC(=O)COc2cccc3ccccc23)c(=O)[nH]1,test_scaffolds
O=C(NC1CC1)c1csc(-c2cccc(Cl)c2)n1,test_scaffolds
O=C(COC(=O)c1occc1-c1ccccc1)NCc1ccco1,test_scaffolds
Cn1c(CNC(=O)Cc2c[nH]c3ccccc23)nc2ccccc21,test_scaffolds
COc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1O,test_scaffolds
CNc1nc(-c2ccc(C(C)NC(C)=O)cc2)cs1,test_scaffolds
O=C(Cc1ccc(Cl)cc1Cl)Nc1ncccn1,test_scaffolds
CCc1cc2c(=O)n(NC(=O)C3CCN(C(C)=O)CC3)cnc2s1,test_scaffolds
CC(=O)NCCNC(=O)CSc1nc2ccccc2o1,test_scaffolds
CC(C)C(NC(=O)NCc1ccccn1)c1ccc2c(c1)OCCO2,test_scaffolds
O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)C1CCCO1,test_scaffolds
O=C(NCC1CCCO1)c1csc(Nc2ccccc2Cl)n1,test_scaffolds
CCOc1cccc2cc(C(=O)N3CCCCCC3)c(=O)oc12,test_scaffolds
CCn1c(=O)c2c(nc3oc(-c4ccccc4)cn32)n(C)c1=O,test_scaffolds
C=CCn1c(=O)c2c(nc3oc(-c4ccc(F)cc4)cn32)n(C)c1=O,test_scaffolds
Nc1cc(=O)[nH]c(SCCCn2c(=O)[nH]c3ccccc32)n1,test_scaffolds
CCCOc1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N,test_scaffolds
Cc1nnc(SCC(=O)Nc2cccc(C(C)C)c2)n(N)c1=O,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(OC)c(F)c2)cs1,test_scaffolds
Cc1nc(SCC(N)=O)c2c(-c3cccs3)csc2n1,test_scaffolds
Cc1nc(SCC#N)c2c(-c3cccs3)csc2n1,test_scaffolds
Cc1nc(SCCC#N)c2c(-c3cccs3)csc2n1,test_scaffolds
CCCCc1ccc(-n2nnnc2SC2CCCCNC2=O)cc1,test_scaffolds
Cc1c[nH]c(=O)nc1SCC(=O)NCc1ccccc1,test_scaffolds
Cc1c[nH]c(=O)nc1SCC(=O)N1CCCc2ccccc21,test_scaffolds
Cc1ccc(CNC(=O)CSc2nc(=O)[nH]cc2C)cc1,test_scaffolds
COc1ccccc1CNC(=O)CSc1nc(=O)[nH]cc1C,test_scaffolds
COc1cccc(CNC(=O)CSc2nc(=O)[nH]cc2C)c1,test_scaffolds
Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1Cl,test_scaffolds
CC(C)S(=O)(=O)c1ccc(-c2nnc(NC(=O)C3CC3)o2)cc1,test_scaffolds
CC(=O)Nc1nc(CC(=O)N2CCC3(CC2)OCCO3)cs1,test_scaffolds
CC(C)S(=O)(=O)c1cccc(-c2nnc(NC(=O)C3CC3)o2)c1,test_scaffolds
CC(=O)Nc1nc(CC(=O)N2CCN(C(C)=O)CC2)cs1,test_scaffolds
CNC(=O)Cn1cc(OC)c(=O)cc1CSc1nnc(C)s1,test_scaffolds
CC(C)(C)C(=O)Nc1nc(CC(=O)N2CCOCC2)cs1,test_scaffolds
O=C(Nc1nc(CC(=O)N2CCCCCC2)cs1)C1CC1,test_scaffolds
CC(C)Sc1ccc(-c2nnc(NC(=O)C3CC3)o2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)c1,test_scaffolds
CC(C)Sc1cccc(-c2nnc(NC(=O)C3CC3)o2)c1,test_scaffolds
O=C(Nc1nc(CC(=O)N2CCOCC2)cs1)c1cccs1,test_scaffolds
CNC(=O)C1Cc2ccccc2N1C(=O)CCC1CCCC1,test_scaffolds
CC(=O)NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21,test_scaffolds
CCC(=O)NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21,test_scaffolds
CC(C)C(=O)NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21,test_scaffolds
COCC(=O)NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21,test_scaffolds
NC(=O)C1Cc2ccccc2N1S(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2c3ccccc3CC2C(N)=O)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2c3ccccc3CC2C(N)=O)cc1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N2c3ccccc3CC2C(N)=O)c(C)c1,test_scaffolds
COc1ccc(S(=O)(=O)N2c3ccccc3CC2C(N)=O)cc1C,test_scaffolds
NC(=O)C1Cc2ccccc2N1S(=O)(=O)c1cc(F)ccc1F,test_scaffolds
NC(=O)C1Cc2ccccc2N1S(=O)(=O)c1cccc(F)c1,test_scaffolds
NC(=O)C1Cc2ccccc2N1S(=O)(=O)c1ccccc1Cl,test_scaffolds
NC(=O)C1Cc2ccccc2N1S(=O)(=O)c1cccc(Cl)c1,test_scaffolds
NC(=O)C1Cc2ccccc2N1S(=O)(=O)c1ccc(F)cc1F,test_scaffolds
Cc1ccc(S(=O)(=O)N2c3ccccc3CC2C(N)=O)cc1C,test_scaffolds
CNC(=O)C1Cc2ccccc2N1S(=O)(=O)c1ccccc1,test_scaffolds
CC(=O)NCCn1ncc2c(=O)n(Cc3ccc(Cl)cc3)cnc21,test_scaffolds
CCN1C(=O)CCc2cc(NC(=O)COc3ccc(F)cc3)ccc21,test_scaffolds
CN1C(=O)CCc2cc(NC(=O)COc3ccccc3)ccc21,test_scaffolds
CN1C(=O)CCc2cc(NC(=O)COc3ccc(Cl)cc3)ccc21,test_scaffolds
CN1C(=O)CCc2cc(NC(=O)COc3ccccc3F)ccc21,test_scaffolds
CN1C(=O)CCc2cc(NC(=O)COc3ccc(F)cc3)ccc21,test_scaffolds
COc1ccccc1OCC(=O)Nc1ccc2c(c1)CCC(=O)N2C,test_scaffolds
COc1cccc(OCC(=O)Nc2ccc3c(c2)CCC(=O)N3C)c1,test_scaffolds
COc1ccc(OCC(=O)Nc2ccc3c(c2)CCC(=O)N3C)cc1,test_scaffolds
O=C(COc1ccccc1)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
O=C(COc1ccccc1F)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
COc1ccccc1OCC(=O)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
COc1cccc(OCC(=O)Nc2ccc3c(c2)CCC(=O)N3)c1,test_scaffolds
COc1ccc(OCC(=O)Nc2ccc3c(c2)CCC(=O)N3)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)C(=O)Nc1ccccc1O2)c1cccs1,test_scaffolds
CCn1c(=O)c2c(nc3n(C4CCCCC4)c(C)cn23)n(C)c1=O,test_scaffolds
CCCn1c(=O)c2c(nc3n(C4CCCCC4)c(C)cn23)n(C)c1=O,test_scaffolds
C=CCn1c(=O)c2c(nc3n(C4CCCCC4)c(C)cn23)n(C)c1=O,test_scaffolds
Cc1ccc2ncc(C(=O)NCCCOC(C)C)c(=O)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3ccc4c(c3)OCO4)c(=O)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1,test_scaffolds
CCCNC(=O)c1c(O)nc2c(C)cccn2c1=O,test_scaffolds
CCCCNC(=O)c1c(O)nc2c(C)cccn2c1=O,test_scaffolds
Cc1cccn2c(=O)c(C(=O)NC(C)C)c(O)nc12,test_scaffolds
Cc1cccn2c(=O)c(C(=O)NCC(C)C)c(O)nc12,test_scaffolds
CCC(C)NC(=O)c1c(O)nc2c(C)cccn2c1=O,test_scaffolds
Cc1cccn2c(=O)c(C(=O)NCCC(C)C)c(O)nc12,test_scaffolds
COCCNC(=O)c1c(O)nc2c(C)cccn2c1=O,test_scaffolds
COCCCNC(=O)c1c(O)nc2c(C)cccn2c1=O,test_scaffolds
Cc1cccn2c(=O)c(C(=O)NCCO)c(O)nc12,test_scaffolds
Cc1cccn2c(=O)c(C(=O)NCCCO)c(O)nc12,test_scaffolds
Cc1cccn2c(=O)c(C(=O)NCC(C)O)c(O)nc12,test_scaffolds
CCC(CO)NC(=O)c1c(O)nc2c(C)cccn2c1=O,test_scaffolds
COCC(C)NC(=O)c1c(O)nc2c(C)cccn2c1=O,test_scaffolds
Cc1cccn2c(=O)c(C(=O)NCCOCCO)c(O)nc12,test_scaffolds
CCOCCCNC(=O)c1c(O)nc2c(C)cccn2c1=O,test_scaffolds
CCCNC(=O)c1c(O)nc2cc(C)ccn2c1=O,test_scaffolds
CCCCNC(=O)c1c(O)nc2cc(C)ccn2c1=O,test_scaffolds
Cc1ccn2c(=O)c(C(=O)NC(C)C)c(O)nc2c1,test_scaffolds
Cc1ccn2c(=O)c(C(=O)NCC(C)C)c(O)nc2c1,test_scaffolds
CCC(C)NC(=O)c1c(O)nc2cc(C)ccn2c1=O,test_scaffolds
C=CCNC(=O)c1c(O)nc2cc(C)ccn2c1=O,test_scaffolds
Cc1ccn2c(=O)c(C(=O)NCCC(C)C)c(O)nc2c1,test_scaffolds
COCCNC(=O)c1c(O)nc2cc(C)ccn2c1=O,test_scaffolds
COCCCNC(=O)c1c(O)nc2cc(C)ccn2c1=O,test_scaffolds
Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1,test_scaffolds
Cc1ccn2c(=O)c(C(=O)NCCO)c(O)nc2c1,test_scaffolds
Cc1ccn2c(=O)c(C(=O)NCCCO)c(O)nc2c1,test_scaffolds
Cc1ccn2c(=O)c(C(=O)NCC(C)O)c(O)nc2c1,test_scaffolds
CCC(CO)NC(=O)c1c(O)nc2cc(C)ccn2c1=O,test_scaffolds
COCC(C)NC(=O)c1c(O)nc2cc(C)ccn2c1=O,test_scaffolds
Cc1ccn2c(=O)c(C(=O)NCCOCCO)c(O)nc2c1,test_scaffolds
CCOCCCNC(=O)c1c(O)nc2cc(C)ccn2c1=O,test_scaffolds
Cc1ccn2c(=O)c(C(=O)NCc3ccncc3)c(O)nc2c1,test_scaffolds
CC(C)CNC(=O)c1c(O)nc2ccccn2c1=O,test_scaffolds
CCC(C)NC(=O)c1c(O)nc2ccccn2c1=O,test_scaffolds
CC(C)CCNC(=O)c1c(O)nc2ccccn2c1=O,test_scaffolds
COCCNC(=O)c1c(O)nc2ccccn2c1=O,test_scaffolds
COCCCNC(=O)c1c(O)nc2ccccn2c1=O,test_scaffolds
CC(C)OCCCNC(=O)c1c(O)nc2ccccn2c1=O,test_scaffolds
O=C(NCCCO)c1c(O)nc2ccccn2c1=O,test_scaffolds
CC(O)CNC(=O)c1c(O)nc2ccccn2c1=O,test_scaffolds
CCC(CO)NC(=O)c1c(O)nc2ccccn2c1=O,test_scaffolds
COCC(C)NC(=O)c1c(O)nc2ccccn2c1=O,test_scaffolds
CCOCCCNC(=O)c1c(O)nc2ccccn2c1=O,test_scaffolds
O=C(NCc1ccncc1)c1c(O)nc2ccccn2c1=O,test_scaffolds
COc1ccc(-c2noc(N(CCC#N)c3ccccc3)n2)cc1,test_scaffolds
Cc1ccc(NC(=O)NC2CCCCC2)cc1S(N)(=O)=O,test_scaffolds
O=C(CNC(=O)c1cccc2ccccc12)NCc1ccco1,test_scaffolds
Cc1cn2c(C=Cc3nc4ccccc4[nH]c3=O)c(C)nc2s1,test_scaffolds
O=C(COC(=O)c1ccsc1)Nc1ccccc1C(=O)NC1CC1,test_scaffolds
CCC(C)NC(=O)C1c2ccccc2C(=O)N2CCCCC12,test_scaffolds
CCOC(=O)c1[nH]c(C)c(C(=O)OC2CC(C)OC2=O)c1C,test_scaffolds
Cc1ccc(C2NC(N)=Nc3nc4cc5c(cc4n32)OCCCO5)cc1,test_scaffolds
O=C(COC(=O)c1ccc2c3c(cccc13)CC2)NCc1ccco1,test_scaffolds
CC(NC(=O)CCNC(=O)Nc1ccccc1)c1ccccn1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)CSc2ncccn2)c1C,test_scaffolds
O=C(CSc1nc(C2CC2)nc2ccccc12)NCc1ccco1,test_scaffolds
O=C1COc2ccc(C(=O)Nc3ccc(Cl)cc3Cl)cc2N1,test_scaffolds
Cc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c(F)c1,test_scaffolds
Cc1ccc(F)c(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
COc1ccc2nc(NC(=O)c3ccc(C)o3)sc2c1,test_scaffolds
Cc1sc2ncn(Cc3nnc(-c4ccco4)o3)c(=O)c2c1C,test_scaffolds
N#Cc1c2n(c(=O)n(CC(=O)NCC(F)(F)F)c1=O)CCCCC2,test_scaffolds
CCCn1c(SCc2c(C)noc2C)n[nH]c1=O,test_scaffolds
O=C(OCCOc1ccccc1F)c1ccccc1-n1cnnn1,test_scaffolds
CC(OC(=O)c1ccccc1-n1cnnn1)C(=O)Nc1ccccc1,test_scaffolds
CC(OC(=O)c1ccccc1-n1cnnn1)C(=O)NC1CC1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)c2ccccc2-n2cnnn2)cc1,test_scaffolds
O=C(OCc1nc(-c2ccccc2)no1)c1ccccc1-n1cnnn1,test_scaffolds
Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21,test_scaffolds
CCCn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21,test_scaffolds
CCOc1ccc(-c2ccc(=O)n(CCNC(=O)C3CC3)n2)cc1,test_scaffolds
O=C(NCCOc1ccc(-c2ccco2)nn1)C1CCCC1,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)COc2ccc(Cl)cc2)CC1,test_scaffolds
COc1ccc(NC(=O)c2cnc(SC)n2-c2ccccc2)cn1,test_scaffolds
CSc1ncc(C(=O)N2CCCC(C)C2)n1-c1ccccc1,test_scaffolds
Cc1ccc(NC(=O)CNS(=O)(=O)c2cc(C)ccc2C)c(O)c1,test_scaffolds
Cc1noc(N)c1C(=O)OCc1ncc(-c2ccccc2)o1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)c1ccc[nH]1,test_scaffolds
Cc1[nH]c(C(=O)N2CCCC2)c(C)c1C(=O)OC(C)C,test_scaffolds
CC(NC(=O)c1ccc(-n2cccc2)cc1)C1CC1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccccc1Oc1ccccc1,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
FC(F)n1ccnc1CSc1nc2ccccc2[nH]1,test_scaffolds
O=c1[nH]nc(SCc2nnc(-c3ccc(F)cc3)o2)n1C1CC1,test_scaffolds
COc1ccc(C(=O)OCc2nc(N)c3ccccc3n2)cn1,test_scaffolds
O=C(Nc1nc(-c2cc3ccccc3o2)cs1)c1cnccn1,test_scaffolds
COc1ccccc1NC(=O)NCCOc1ccccc1OC,test_scaffolds
COc1ccccc1OCCNC(=O)Nc1ccccc1Cl,test_scaffolds
COc1cc(NC(=O)NCC2CCCO2)cc(OC)c1OC,test_scaffolds
O=C(NCc1ccco1)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COc1ccc2cc(CNC(=O)CNC(=O)c3ccco3)ccc2c1,test_scaffolds
O=C(NCc1ccco1)Nc1cnc2ccccc2c1,test_scaffolds
COc1cc(NC(=O)N2CCN(c3ncccn3)CC2)cc(OC)c1,test_scaffolds
COc1cc(NC(=O)NCC2CCCO2)cc(OC)c1,test_scaffolds
COc1ccc(NC(=O)N2CCN(c3ncccn3)CC2)c(OC)c1,test_scaffolds
COc1ccccc1OCCNC(=O)Nc1ccc(F)cc1F,test_scaffolds
COc1ccccc1OCCNC(=O)Nc1cccc(SC)c1,test_scaffolds
Cc1cccc(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1,test_scaffolds
COc1ccccc1OCCNC(=O)Nc1cccc(C)c1,test_scaffolds
O=C(Nc1ccc(Cn2cncn2)cc1)NC1CCCCC1,test_scaffolds
CCn1c(SC)nnc1-c1nonc1NC(C)=O,test_scaffolds
CCSc1nnc(-c2nonc2NC(C)=O)n1CC,test_scaffolds
CCCSc1nnc(-c2nonc2NC(C)=O)n1CC,test_scaffolds
CCCCSc1nnc(-c2nonc2NC(C)=O)n1CC,test_scaffolds
CCn1c(SCC(N)=O)nnc1-c1nonc1NC(C)=O,test_scaffolds
CSc1nnc(-c2nonc2NC(C)=O)n1C,test_scaffolds
C=CCSc1nnc(-c2nonc2NC(C)=O)n1C,test_scaffolds
CCSc1nnc(-c2nonc2NC(C)=O)n1C,test_scaffolds
CCCSc1nnc(-c2nonc2NC(C)=O)n1C,test_scaffolds
CCCCSc1nnc(-c2nonc2NC(C)=O)n1C,test_scaffolds
CC(=O)Nc1nonc1-c1nnc(SC(C)C)n1C,test_scaffolds
CC(=O)Nc1nonc1-c1nnc(SCC(N)=O)n1C,test_scaffolds
CC(=O)Nc1nonc1-c1nnc(SCCCC#N)n1C,test_scaffolds
Cn1c(=O)n(C)c2cc3c(cc21)nc(O)c(=O)n3Cc1ccccc1,test_scaffolds
Cn1c(=O)c(=O)n(C)c2cc(N3CCCC3)c(N)cc21,test_scaffolds
CC(=O)c1cccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1,test_scaffolds
CC(=O)Nc1ccccc1OCCCc1ccccc1,test_scaffolds
Cc1cccn2c(=O)c(C(=O)NCc3ccncc3)c(O)nc12,test_scaffolds
O=C(OCc1nc(-c2ccsc2)no1)c1ccccc1O,test_scaffolds
CCn1c(CNC(=O)Cc2c(F)cccc2Cl)nc2ccccc21,test_scaffolds
COc1ccc2cc(C(=O)Nc3cc(C)ccn3)c(C)nc2c1,test_scaffolds
CC(C)CC(=O)Nc1sc2c(c1C(=O)OCC(N)=O)CCC2,test_scaffolds
CCCC(=O)Nc1ccc(-c2nc(CC(N)=O)sc2C)cc1,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)OCCO2)NCCc1ccccn1,test_scaffolds
CC(NC(=O)C1CC1)c1ccc(S(N)(=O)=O)cc1,test_scaffolds
Cc1cc(N)nc(SCC(=O)N2CC(C)CC(C)C2)n1,test_scaffolds
Nc1nc(SCc2coc(-c3cccs3)n2)n[nH]1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3c(c2)OCCCO3)c(OC)c1,test_scaffolds
NC(=O)c1ccccc1OCC(=O)N1CCCCC1,test_scaffolds
O=C1COc2ccc(C(=O)Nc3ccc(F)cc3)cc2N1,test_scaffolds
c1ccc(-c2nc(CSc3ncccn3)co2)cc1,test_scaffolds
COc1cc(CNC(=O)Cc2ccccc2Cl)cc(OC)c1OC,test_scaffolds
COc1cc(CNC(=O)C2CC2C)cc(OC)c1OC,test_scaffolds
Cc1ccc(OCCNC(=O)c2ccc3[nH]cnc3c2)c(C)c1,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2ccccc2)cc1,test_scaffolds
COc1cc(C(=O)N2CCCC2c2ccccc2)cc(OC)c1OC,test_scaffolds
N#Cc1ccc(C(=O)N2CCCC2c2ccccc2)cc1,test_scaffolds
COc1cc(C(=O)N2CCCC2c2ccccc2)ccc1OC(C)C,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCCC2c2ccccc2)cc1,test_scaffolds
O=C1CCCN1c1ccc(C(=O)N2CCCC2c2ccccc2)cc1,test_scaffolds
O=C(c1cncn1-c1ccccc1)N1CCc2sccc2C1,test_scaffolds
O=C(c1cncn1-c1ccc(F)cc1)N1CCc2sccc2C1,test_scaffolds
Cc1ccc(CC(=O)NCc2ccccc2S(=O)(=O)N(C)C)cc1,test_scaffolds
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CCC1,test_scaffolds
NC(=O)c1ccc(N2CCCC2)c(NC(=O)CCc2ccsc2)c1,test_scaffolds
COc1ccc(C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)cn1,test_scaffolds
O=C(Nc1cccc(Cl)c1N1CCOCC1)C1CCC1,test_scaffolds
O=C(NCc1ccco1)c1occc1-c1ccccc1,test_scaffolds
O=C(Nc1ccc(-c2csc(N3CCOCC3)n2)cc1)C1CCC1,test_scaffolds
N#Cc1ccc(CS(=O)(=O)NCc2cccnc2)cc1,test_scaffolds
CCOc1ccccc1OCCC(=O)Nc1ccccc1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)OCc2coc(-c3ccccc3)n2)c1C,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)NC3CC3)CC2)c1,test_scaffolds
Cc1c(C(=O)NCCc2ccco2)cnn1-c1ccccc1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1ccc(F)c(F)c1,test_scaffolds
Cc1cc(SCC(=O)NCCC#N)nc2ccccc12,test_scaffolds
C#CCNC(=O)CSc1cc(C)c2ccccc2n1,test_scaffolds
N#Cc1ccsc1NC(=O)CCc1nc2ccccc2c(=O)[nH]1,test_scaffolds
CC(C)Nc1nnc(SCC(=O)c2cccn2C)s1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2nnnn2C2CC2)no1,test_scaffolds
Cc1ccc(C(=O)Cc2nn3cnc4ccccc4c3nc2=O)cc1,test_scaffolds
O=C(Nc1nccs1)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
COc1ccc2nc(C(=O)COC(C)=O)ccc2c1,test_scaffolds
COc1ccc2cc(C(=O)Nc3ccccn3)c(C)nc2c1,test_scaffolds
Cc1ccc2nc(CSc3nnc(NC4CC4)s3)cn2c1,test_scaffolds
COc1ccc(NC(=O)c2cn3c(C)cccc3n2)cn1,test_scaffolds
O=C(CSc1nc(=O)[nH]c2c1CCC2)NCc1ccco1,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)NCC(=O)NC(C)(C)C,test_scaffolds
CC(C)Nc1nnc(SCC(=O)N2CCCCCC2)s1,test_scaffolds
Cc1c(C(=O)OC(C)C)cnc2nc(-c3ccncc3)nn12,test_scaffolds
C=CCOC(=O)c1cnc2nc(-c3ccncc3)nn2c1C,test_scaffolds
CCCc1c(C(=O)OCC)cnc2nc(-c3ccncc3)nn12,test_scaffolds
CCOC(=O)CNC(=O)CSc1nc2ccccc2o1,test_scaffolds
COc1ccc(C=Cc2nc(-c3ccccc3O)n(C)n2)cc1OC,test_scaffolds
COc1cc(C=Cc2nc(-c3ccccc3O)n(C)n2)ccc1O,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)NCCC(=O)OC(C)C,test_scaffolds
O=c1[nH]c(=O)n(C2CCCCC2)c2nccc(-c3ccccc3)c12,test_scaffolds
Cc1cc(=O)n2c3ccccc3nc2n1CC(=O)Nc1ccccc1,test_scaffolds
COc1ccc2cc(CNC(=O)Cn3ccccc3=O)ccc2c1,test_scaffolds
COc1ccc2cc(CNC(=O)c3ccc(NC(N)=O)cc3)ccc2c1,test_scaffolds
Cc1ccc(CNC(=O)COC(=O)c2cc3ccccc3[nH]2)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(C)s2)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(NC(C)=O)cc2)c1C,test_scaffolds
CC(=O)Nc1ccc(C(=O)CSc2nc(C(C)C)n[nH]2)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCCOc2ccccc2)c1C,test_scaffolds
CSc1ccc(-c2csc(NC(C)=O)n2)cc1,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(SC)cc2)cs1,test_scaffolds
Cc1ccc(-c2nnc(NC(=O)Cc3ccccc3F)[nH]2)cc1,test_scaffolds
Cc1noc2nc(C(C)C)cc(C(=O)OCC(=O)c3ccc[nH]3)c12,test_scaffolds
CC(=O)NC(C(=O)Nc1cccc(-c2csc(C)n2)c1)C(C)C,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(CCC(C)NC(C)=O)cc2)cs1,test_scaffolds
COc1ccccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccncc2)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2Cl)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCc2cccc(OC)c2)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C)CCOc2ccccc2)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cccc(F)c2)c1C,test_scaffolds
c1csc(-c2nnn(Cc3coc(-c4cccs4)n3)n2)c1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NC1CCCC1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(NC(C)(C)C)n2)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N2CCOCC2)c1C,test_scaffolds
NC(=O)c1c(NC(=O)Cc2ccccc2F)sc2c1CCCCC2,test_scaffolds
CCCNC(=O)C1CN(C(=O)Cc2ccsc2)c2ccccc2O1,test_scaffolds
CC1CCN(C(=O)COc2ccc(C#N)cc2)CC1,test_scaffolds
C#CCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2Cl)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(F)c(F)c2)c1C,test_scaffolds
Cc1oc(-c2ccccc2)nc1C(=O)NCCc1cccs1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cnc3c(cnn3C(C)C)c2)no1,test_scaffolds
COc1ccc(OC)c(C(=O)Cn2cnnc2C#N)c1,test_scaffolds
O=C(c1cc(F)cc(F)c1)N1CCCC1c1ccccc1,test_scaffolds
COc1cc(C(=O)N2CCCC2c2ccccc2)cc(Cl)c1OC,test_scaffolds
O=C(c1ccc(F)c(F)c1)N1CCCC1c1ccccc1,test_scaffolds
NC(=O)Nc1cccc(C(=O)N2CCCC2c2ccccc2)c1,test_scaffolds
CN(Cc1ccco1)C(=O)Nc1nc2ccccc2s1,test_scaffolds
Cc1nn(C)c2sc(C(=O)N3CCCC3c3ccccc3)cc12,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CCCC2c2ccccc2)s1,test_scaffolds
NC(=O)Nc1ccc(C(=O)N2CCCC2c2ccccc2)cc1,test_scaffolds
Cn1c(=O)n(CC(=O)OCCOc2ccccc2)c2ccccc21,test_scaffolds
COc1cccc(COC(=O)Cn2c(=O)n(C)c3ccccc32)c1,test_scaffolds
Cn1c(=O)n(CC(=O)OCc2ccc(F)cc2)c2ccccc21,test_scaffolds
COc1ccccc1COC(=O)Cn1c(=O)n(C)c2ccccc21,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(S(C)=O)cc2)cc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(NC(C)=O)s2)cc1,test_scaffolds
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)s1)C1CC1,test_scaffolds
CCc1nnc(NC(=O)c2nnn(-c3cccc(OC)c3)c2C)s1,test_scaffolds
O=C(Nc1ccc2oc(=O)ccc2c1)C1COc2ccccc2O1,test_scaffolds
COc1ccccc1OCC(=O)Nc1ccc2oc(=O)ccc2c1,test_scaffolds
O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1,test_scaffolds
Cn1c(=O)c2c(ncn2CC(=O)c2ccco2)n(C)c1=O,test_scaffolds
Cc1ccc(C(C)NC(=O)Nc2nc3ccccc3s2)o1,test_scaffolds
Cn1ccc(NC(=O)COc2ccc(Oc3ccccc3)cc2)n1,test_scaffolds
O=C(NCc1cn2ccccc2n1)Nc1nc2ccccc2s1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2c(C)noc2C(C)C)cc1Cl,test_scaffolds
Cc1ccc(C(=O)N2CCC(C(=O)NCc3ccccc3)CC2)s1,test_scaffolds
c1ccc(-c2nc(CSc3nncn3C3CC3)cs2)cc1,test_scaffolds
CC(=O)Nc1ccccc1OCc1coc(-c2ccccc2)n1,test_scaffolds
Cc1ccc(-c2csc(SC(C)C(N)=O)n2)cc1,test_scaffolds
CC(=O)Nc1nc(CSc2nncs2)cs1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(OC)c(OCC)c2)s1,test_scaffolds
CCn1c(C)cc(C(=O)CSc2nc3ccc(OC)cc3[nH]2)c1C,test_scaffolds
Cc1cnc(NC(=O)CSc2ncccc2C#N)s1,test_scaffolds
CC(Sc1ncccc1C#N)C(=O)Nc1nccs1,test_scaffolds
CCN(c1ccc(OCC(=O)N2CCCCC2)cc1)S(C)(=O)=O,test_scaffolds
NC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CNC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCNC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCCNC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(C)NC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
C=CCNC(=O)CSc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Nc1c(C(=O)N2CCOCC2)sc2ncccc12,test_scaffolds
CC(Sc1nnc(-c2ccco2)n1C)C(=O)N(C)c1ccccc1,test_scaffolds
CC(Sc1nnc(-c2ccco2)n1C)C(=O)NC1CCCCC1,test_scaffolds
Cn1c(SCC(=O)NC2(C#N)CCCCC2)nnc1-c1ccco1,test_scaffolds
CC(Sc1ncnc2ccccc12)C(=O)N1CCCC1,test_scaffolds
COc1ccc(SCC(=O)Nc2cc(C)on2)cc1,test_scaffolds
CCCNc1nc(-c2ccc(O)cc2O)cs1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2F)c1C,test_scaffolds
O=C(Cn1nnc2ccccc21)Nc1ccc(-c2nccs2)cc1,test_scaffolds
CC(C)c1nnc(NC(=O)COc2cccc(F)c2)s1,test_scaffolds
O=C(COc1ccccc1C(F)(F)F)c1ccc[nH]1,test_scaffolds
COC(=O)CSc1nnnn1CC1CCCO1,test_scaffolds
Cc1ccccc1CC(=O)NCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)Cc2c[nH]c3ccccc23)cc1,test_scaffolds
CC(OC(=O)c1ccccn1)C(=O)Nc1sccc1C(N)=O,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2cccc(C(F)(F)F)c2)no1,test_scaffolds
Cc1ccc(C(=O)OC(C)C(=O)Nc2cc(C)on2)cc1,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2ccccc2)no1,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2cccc(C)c2C)no1,test_scaffolds
CCc1cc2c(SC(C)C(=O)Nc3cc(C)on3)ncnc2s1,test_scaffolds
COc1cccc(C(=O)OC(C)C(=O)Nc2cc(C)on2)c1,test_scaffolds
COc1cccc(OC)c1C(=O)OC(C)C(=O)Nc1cc(C)on1,test_scaffolds
Cc1ccc(C(=O)OC(C)C(=O)Nc2cc(C)on2)c(C)c1,test_scaffolds
COc1cccc(C(=O)OC(C)C(=O)Nc2cc(C)on2)c1O,test_scaffolds
CC(C)NC(=O)C(C)Sc1nnnn1C1CCCC1,test_scaffolds
CC(=O)c1ccccc1NC(=O)C(C)OC(=O)c1sccc1C,test_scaffolds
CC(=O)c1ccccc1NC(=O)C(C)OC(=O)c1cccs1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
Cc1ccc2nc(NC(=O)c3cc(C)nc4onc(C)c34)sc2c1,test_scaffolds
CNc1snc(C)c1C(=O)OCC(=O)c1ccc(F)cc1F,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(F)c(C)c2)c1C,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)c1cccn1C,test_scaffolds
CC(Sc1nncs1)C(=O)Nc1ccnn1C(C)C,test_scaffolds
CNC(=O)c1cccc(NC(=O)c2cc(C)nc3ccccc23)c1,test_scaffolds
CCOC(=O)Cc1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
CCCC(=O)Nc1nc(-c2cccc(F)c2)cs1,test_scaffolds
CC(C)(C)n1ncc2c(=O)n(NC(=O)CCC3CCCC3)cnc21,test_scaffolds
CC(C)(C)n1ncc2c(=O)n(NC(=O)CCC3CCCCC3)cnc21,test_scaffolds
O=C(NC1CC1)N1CCC(NS(=O)(=O)c2ccccc2)CC1,test_scaffolds
O=C(NCc1ccccc1F)NCc1ccccc1OC(F)F,test_scaffolds
Cc1nnc(NC(=O)COC(=O)Cn2ccc(=O)[nH]c2=O)s1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccc(C)c(C)c2)cc1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1,test_scaffolds
Cc1ccc(C)c(NC(=O)C(C)NS(=O)(=O)c2ccccc2)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2)c(C)c1,test_scaffolds
CCc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2)cc1,test_scaffolds
Cc1cc(C)cc(NC(=O)C(C)NS(=O)(=O)c2ccccc2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)C(C)NS(=O)(=O)c1ccccc1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1ccccc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1ccc(F)cc1,test_scaffolds
Cc1ccc(CNC(=O)Cc2c(C)nn(C)c2C)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2c(C)nn(C)c2C)cc1,test_scaffolds
NC(=O)C(Sc1nnnn1-c1ccccc1)c1ccc(F)cc1,test_scaffolds
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCNc1ccccc1,test_scaffolds
O=C(NCc1ccccn1)c1ccc(COc2ccccc2)cc1,test_scaffolds
C=CCNC(=O)c1sc2nc(C)cc(C)c2c1C,test_scaffolds
Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3nc2C)nc1,test_scaffolds
Cc1nc2ccc(Cl)cc2cc1C(=O)Nc1ccccn1,test_scaffolds
CCOCCCNC(=O)c1sc2nc(C)cc(C)c2c1C,test_scaffolds
Cc1ccccc1-c1noc(CSc2nc3ncccn3n2)n1,test_scaffolds
CCc1ccc(-c2noc(CSc3nc4ncccn4n3)n2)cc1,test_scaffolds
Cc1cccc(-n2nnnc2SC(C(N)=O)c2ccc(F)cc2)c1,test_scaffolds
O=C(NC1CC1)c1ccccc1NC(=O)C1Cc2ccccc2S1,test_scaffolds
Cc1ccc2c(c1)SC(C(=O)NCC(=O)NC(C)C)C2,test_scaffolds
COc1ccc(-n2c(SCCC(N)=O)nc3ccccc32)cc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)Nn1cnc2ccccc2c1=O,test_scaffolds
Cc1nc2ccc(Cl)cc2cc1C(=O)NC(C)C,test_scaffolds
COc1ccc(C)cc1CCNC(=O)c1nccnc1N,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cccc(-c2nnnn2C)c1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1cccc(-c2nnnn2C)c1,test_scaffolds
Cc1cc(C)c2c(C)c(C(=O)N3CC(C)OC(C)C3)sc2n1,test_scaffolds
Cc1nc2ccc(Cl)cc2cc1C(=O)N1CCCC1,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccon2)n1-c1ccccc1,test_scaffolds
COc1cccc2sc(NC(=O)C3CCCO3)nc12,test_scaffolds
CCOC(=O)c1ccc2nc(NC(=O)C3CCCO3)sc2c1,test_scaffolds
O=C(NCCCOCc1ccccc1)c1ccc2ncsc2c1,test_scaffolds
Cc1[nH]c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2c1C,test_scaffolds
c1nnc(-c2ccc(OCc3nc(-c4ccsc4)no3)cc2)o1,test_scaffolds
CC1CCN(C(=O)COc2ccccc2C#N)CC1,test_scaffolds
O=C(CN1C(=O)COc2ccccc21)Nc1ccc(Cl)cn1,test_scaffolds
CC1(C)Cc2cc(S(=O)(=O)Nc3ccccc3)ccc2CO1,test_scaffolds
CN(c1ccc(C(=O)NCCCc2ccccc2)cc1)S(C)(=O)=O,test_scaffolds
CS(=O)(=O)Nc1cccc(C(=O)NCCCc2ccccc2)c1,test_scaffolds
Cc1cc(C(=O)NCCCc2ccccc2)ccc1NS(C)(=O)=O,test_scaffolds
Cc1ccc(CCCNC(=O)c2ccccc2NS(C)(=O)=O)cc1,test_scaffolds
Cc1ccc(CCCNC(=O)c2cccc(NS(C)(=O)=O)c2)cc1,test_scaffolds
Cc1cccc(CCCNC(=O)c2ccc(NS(C)(=O)=O)cc2)c1,test_scaffolds
CCOc1ccccc1CCCNC(=O)c1ccco1,test_scaffolds
CS(=O)(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1,test_scaffolds
CS(=O)(=O)Nc1cccc(C(=O)N2CCCc3ccccc32)c1,test_scaffolds
COc1ccccc1CC(=O)NCc1ccccc1OC(F)F,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccccc1OC(F)F,test_scaffolds
COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1ccco1,test_scaffolds
CCCn1c(SC2CCCCNC2=O)n[nH]c1=O,test_scaffolds
O=C(CCc1ncc(-c2ccccc2)o1)Nc1ccncc1,test_scaffolds
O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1ccncc1,test_scaffolds
O=C(CCc1ncc(-c2ccc(F)cc2)o1)Nc1ccncc1,test_scaffolds
O=C(CCc1ncc(-c2ccc(F)cc2F)o1)Nc1ccncc1,test_scaffolds
O=C(CCc1ncc(-c2c(F)cccc2F)o1)Nc1ccncc1,test_scaffolds
O=C(CCc1ncc(-c2ccccc2F)o1)Nc1ccncc1,test_scaffolds
O=C(Nc1ccncc1)c1ccc2c3c(cccc13)CC2,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(Cl)cc1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1Cl,test_scaffolds
CCCNC(=O)c1cc2cc(Cl)ccc2nc1C,test_scaffolds
Nc1nccnc1C(=O)NCCc1cccc(F)c1,test_scaffolds
Cc1cc(C)c2c(C)c(C(=O)N3CCOCC3)sc2n1,test_scaffolds
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccon2)cc1,test_scaffolds
COCC(C)NC(=O)CSc1ccc2ccccc2n1,test_scaffolds
CC(OC(=O)c1nccnc1N)C(=O)NC1CCCC1,test_scaffolds
COC(=O)CCNC(=O)CSc1ccc2ccccc2n1,test_scaffolds
CN(C)C(=O)CN(C)C(=O)CSc1nc2ccccc2o1,test_scaffolds
CCCn1c(N)c(C(=O)COC(=O)c2nccnc2N)c(=O)[nH]c1=O,test_scaffolds
CN(C(=O)COC(=O)Cn1c(=O)oc2ccccc21)c1ccccc1,test_scaffolds
Cc1cccc(NC(=O)COC(=O)Cn2c(=O)oc3ccccc32)c1,test_scaffolds
CC(=O)c1nc2ccccc2n1C(=O)c1cccnc1,test_scaffolds
CS(=O)(=O)n1c(COc2ccccc2)nc2ccccc21,test_scaffolds
CC(=O)N1CCN(C(=O)CCn2cnc3ccccc3c2=O)CC1,test_scaffolds
COCCOc1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
FC(F)(F)c1nc2n(n1)C(c1ccccc1)C=C(c1ccco1)N2,test_scaffolds
COc1ccc(C2C=C(c3ccco3)Nc3nc(C)nn32)cc1OC,test_scaffolds
CCn1c(=O)[nH]c(=O)c2c(-c3cccc4ccccc34)ccnc21,test_scaffolds
CCn1c(=O)[nH]c(=O)c2c(-c3ccco3)ccnc21,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c(-c3ccco3)ccnc21,test_scaffolds
COCCCn1c(=O)[nH]c(=O)c2c(-c3ccco3)ccnc21,test_scaffolds
Cc1cc(NC(=O)c2ccc(NC(=O)C3CC3)cc2)ccn1,test_scaffolds
Cc1cc(NC(=O)c2cc3ccccc3o2)ccn1,test_scaffolds
Cc1cc(NC(=O)Cc2c[nH]c3ccccc23)ccn1,test_scaffolds
Cc1cc(NC(=O)c2ccc3c(c2)OCO3)ccn1,test_scaffolds
Cc1cc(NC(=O)CCCc2nc3ccccc3s2)ccn1,test_scaffolds
Cc1cc(NC(=O)c2cnn(-c3ccccc3)n2)ccn1,test_scaffolds
Cc1cc(NC(=O)c2ccc(NC(=O)c3cccs3)cc2)ccn1,test_scaffolds
Cc1cc(NC(=O)c2n[nH]c3ccccc23)ccn1,test_scaffolds
Cc1cc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)ccn1,test_scaffolds
Cc1cc(NC(=O)c2cc3cc(Cl)ccc3o2)ccn1,test_scaffolds
Cc1cc(NC(=O)CC2Sc3ccccc3NC2=O)ccn1,test_scaffolds
COc1ccc2cc(C(=O)Nc3ccnc(C)c3)c(C)nc2c1,test_scaffolds
CCn1c(=O)n(CC(=O)Nc2cccc(C)n2)c2ccccc21,test_scaffolds
Cc1cc(NC(=O)C(C)Nc2ccc(N3CCCC3=O)cc2)on1,test_scaffolds
Nc1ccccc1C(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
COc1ccc(N=c2scc(C)n2CCCO)cc1,test_scaffolds
COc1ccccc1N=c1scc(C)n1CCCO,test_scaffolds
C=CCNC(=O)CSc1nc2ccccc2n1-c1ccccc1,test_scaffolds
N#CCCSc1nc2ccccc2n1-c1ccccc1,test_scaffolds
O=C(Cn1nnn(-c2ccccc2Cl)c1=O)N1CCOCC1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)OCc1cc(=O)n2ccccc2n1,test_scaffolds
CC(NC(=O)Nc1nc2ccccc2s1)c1ccco1,test_scaffolds
O=S1(=O)N=C(NCCCOCC2CCCO2)c2ccccc21,test_scaffolds
Cc1nc(-c2ccc(CCNC(=O)c3nccnc3N)s2)cs1,test_scaffolds
Cc1cccc(OCCCNC(=O)c2nccnc2N)c1,test_scaffolds
CC1c2ccsc2CCN1C(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
CCOc1cc(C#N)ccc1OCC(=O)c1ccc[nH]1,test_scaffolds
Cn1c(NCC2CCCO2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
CCc1sc(C(=O)Nc2ccc(-n3cnnn3)cc2)cc1C,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccc(S(C)(=O)=O)cc2)c1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccc(Cl)cc2)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2cccc(C(C)=O)c2)c1C,test_scaffolds
Cc1noc(N)c1C(=O)OCC(=O)N1c2ccccc2CCC1C,test_scaffolds
CCn1nnnc1SCc1csc(NC(C)=O)n1,test_scaffolds
COC(=O)c1ccc(CNC(=O)c2ccc(C)n2C)cc1,test_scaffolds
CCN(CC(=O)Nc1ccc(OC)cc1)S(=O)(=O)c1ccccc1,test_scaffolds
CCCc1cnc2c(c1SC1CCCC1)c(=O)n(C)c(=O)n2C,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1,test_scaffolds
O=C(CCS(=O)(=O)c1ccccc1)Nc1ccc2scnc2c1,test_scaffolds
CC(C)c1ccc(CN(C(=O)c2ccc(=O)n(C)n2)C2CC2)cc1,test_scaffolds
CC(=O)c1sc(NC(=O)CCCSc2ccccc2)nc1C,test_scaffolds
O=C(CCCSc1ccccc1)Nc1nccs1,test_scaffolds
Cc1ccc(SCCCC(=O)Nc2nccs2)cc1,test_scaffolds
COc1ccc(SCCCC(=O)Nc2nccs2)cc1,test_scaffolds
O=C(CCCSc1ccc(F)cc1)Nc1nccs1,test_scaffolds
C#CCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(=O)Nc1nc(CSc2nnnn2C)cs1,test_scaffolds
CC(=O)Nc1nc(CSc2nnc(C)s2)cs1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
COc1ccc(SCC(=O)Nc2nnc(-c3cccs3)o2)cc1,test_scaffolds
CCn1nc(C(=O)Nc2ccccc2)c2ccccc2c1=O,test_scaffolds
O=c1cc(COc2ccc(F)c(F)c2)nc2sccn12,test_scaffolds
COc1ccc(-c2nnc(NC(=O)C3CCCCC3)o2)cc1OC,test_scaffolds
O=C(NCCCSc1nc2ccccc2o1)Nc1nccs1,test_scaffolds
CCc1cccc(CC)c1NC(=O)c1c(C)noc1C,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCCC(=O)N2CCCC2)cc1,test_scaffolds
Cc1c(C(=O)NCc2ccc(N3CCCC3=O)cc2)cnn1C,test_scaffolds
Cc1cccc(Cn2c(=O)c3c(nc4[nH]c(C)cn43)n(C)c2=O)c1,test_scaffolds
Cc1ccc(Cn2c(=O)c3c(nc4[nH]c(C)cn43)n(C)c2=O)cc1,test_scaffolds
Cc1ccc(C)c(Cn2c(=O)c3c(nc4[nH]c(C)cn43)n(C)c2=O)c1,test_scaffolds
O=C(NCc1ccccc1Cn1cccn1)c1cnccn1,test_scaffolds
COc1ccc2cc(C(=O)Nc3ccc(NC(C)=O)cc3)c(C)nc2c1,test_scaffolds
O=S(=O)(CCn1cnc2ccccc21)NC1CCCCCC1,test_scaffolds
CCn1c(NC(=O)c2cccc(N(C)C)c2)nc2ccccc21,test_scaffolds
CC(=O)Nc1ccc(C(=O)OCCCc2ccncc2)cc1,test_scaffolds
Cc1cc(NC(=O)CSc2c(Cl)cccc2Cl)no1,test_scaffolds
Cc1ccccc1-n1cnnc1SC(C)C(=O)NCC1CCCO1,test_scaffolds
CC(C)(C)n1ncc2c(=O)n(NC(=O)Cc3cccs3)cnc21,test_scaffolds
Cc1c(Cl)ccc2sc(NC(=O)C3CCCO3)nc12,test_scaffolds
O=C(Nc1nc2cc3c(cc2s1)OCCO3)C1CCCO1,test_scaffolds
COc1cc2nc(NC(=O)C3CCCO3)sc2cc1OC,test_scaffolds
Cc1cc2nc(NC(=O)C3CCCO3)sc2cc1C,test_scaffolds
O=C(Nc1nc2c(ccc3ccccc32)s1)c1ccno1,test_scaffolds
Cc1cccc2sc(N(Cc3ccncc3)C(=O)c3ccco3)nc12,test_scaffolds
NC(=O)C1Cc2ccccc2N1C(=O)CCC1CCCC1,test_scaffolds
NC(=O)C1Cc2ccccc2N1C(=O)COc1ccc2ccccc2c1,test_scaffolds
NC(=O)C1Cc2ccccc2N1C(=O)c1cc(=O)c2ccccc2o1,test_scaffolds
CNC(=O)C1Cc2ccccc2N1C(=O)c1cc(=O)c2ccccc2o1,test_scaffolds
CCNC(=O)C1Cc2ccccc2N1C(=O)CCC1CCCC1,test_scaffolds
CNC(=O)C1Cc2ccccc2N1S(=O)(=O)c1ccc(C)cc1C,test_scaffolds
NC(=O)C1Cc2ccccc2N1C(=O)NCc1cccs1,test_scaffolds
CNC(=O)C1Cc2ccccc2N1C(=O)NCc1cccs1,test_scaffolds
CCNC(=O)C1Cc2ccccc2N1C(=O)NCc1cccs1,test_scaffolds
O=C(CSc1nc(=O)n(CCO)c2c1CCC2)NCc1ccco1,test_scaffolds
O=c1nc(SCc2ccccn2)c2c(n1CCO)CCCC2,test_scaffolds
CC(C)Sc1nc(=O)n(CCCO)c2c1CCC2,test_scaffolds
O=C(Nc1ccccc1F)Nn1cnc2ccccc21,test_scaffolds
O=C(Nc1ccc(N2CCCC2=O)c(Cl)c1)Nc1ccccc1F,test_scaffolds
COc1cc(NC(=O)Nc2ccc(F)cc2)ccc1N1CCCC1=O,test_scaffolds
COc1cc(NC(=O)Nc2ccccc2F)ccc1N1CCCC1=O,test_scaffolds
O=C(Nn1cnc2ccccc21)N1CCN(c2ncccn2)CC1,test_scaffolds
O=C(Nn1cnc2ccccc21)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
O=C(NCc1coc(-c2cccs2)n1)Nn1cnc2ccccc21,test_scaffolds
COc1ccc(NC(=O)NCc2ccc(N3CCCC3=O)cc2)cn1,test_scaffolds
O=C(Nn1cnc2ccccc21)N1CCN(c2ccccc2)CC1,test_scaffolds
O=C(NCc1nccc2ccccc12)Nc1ccc(F)cc1,test_scaffolds
O=C(NCc1nccc2ccccc12)Nc1ccccc1,test_scaffolds
O=C(NCc1nccc2ccccc12)Nc1ccccc1F,test_scaffolds
Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccc(Cl)cn2)n1,test_scaffolds
Cc1ccccc1CC(=O)NC(C(N)=O)c1ccccc1,test_scaffolds
NC(=O)C(NC(=O)c1ccc(-c2ccc(F)cc2)o1)c1ccccc1,test_scaffolds
COc1ccc(C)cc1CC(=O)NC(C(N)=O)c1ccccc1,test_scaffolds
NC(=O)C(NC(=O)c1ccc2c(c1)CCCC2)c1ccccc1,test_scaffolds
Cc1ccc(CC(=O)NC(C(N)=O)c2ccccc2)cc1,test_scaffolds
Cc1cc(C(=O)CCC(=O)NC(C(N)=O)c2ccccc2)c(C)s1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NC(C(N)=O)c1ccccc1,test_scaffolds
CC(C)n1ncc2cc(C(=O)NC(C(N)=O)c3ccccc3)cnc21,test_scaffolds
COc1cc(CC(=O)NC(C(N)=O)c2ccccc2)ccc1C,test_scaffolds
CCn1nnc2cc(C(=O)N3CCN(c4nccs4)CC3)ccc21,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)c2cncn2-c2ccccc2)CC1,test_scaffolds
COc1ccc(-n2ccnc2SCC(O)c2ccccc2)cc1,test_scaffolds
CCOC(=O)C1=C(C(F)(F)F)Nc2ncnn2C1c1cccnc1,test_scaffolds
O=c1c(NCCc2c[nH]c3ccccc23)nccn1-c1cccc(F)c1,test_scaffolds
Cc1cc(C)cc(-n2ccn(CC(=O)Nc3ccccc3)c(=O)c2=O)c1,test_scaffolds
CCOc1ccc(-c2cc(-c3nc(-c4cccnc4)no3)[nH]n2)cc1,test_scaffolds
Cc1nc(SC2CCCCNC2=O)c(C#N)c(C)c1C,test_scaffolds
c1cc(-c2noc(-c3cc(C4CC4)n[nH]3)n2)ccn1,test_scaffolds
O=c1nc(SCc2ccccn2)c2c(n1CCCO)CCCC2,test_scaffolds
NC(=O)c1cccc(NC(=O)c2cccc3ncccc23)c1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
CCCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
Cc1occc1-c1nnc(SC(C)C(=O)Nc2ncccn2)n1C,test_scaffolds
O=C(c1cc(=O)c2ccccc2o1)N1CCCC(C(F)(F)F)C1,test_scaffolds
NC(=O)Nc1ccc(C(=O)NCCOc2ccc3ccccc3c2)cc1,test_scaffolds
COc1ccc(OCCNC(=O)c2cc(C(C)=O)c[nH]2)cc1,test_scaffolds
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1C,test_scaffolds
CCS(=O)(=O)N1CCCC(C(=O)NCc2ccc(Cl)cc2)C1,test_scaffolds
CCS(=O)(=O)N1CCCC(C(=O)NCc2ccccc2OC)C1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NC(C)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCCCOc2ccccc2F)s1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1ccc(-c2nn3c(CCc4ccccc4)nnc3s2)cn1,test_scaffolds
O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1cccc(F)c1,test_scaffolds
CC(=O)NCCNC(=O)c1ccc2ccccc2n1,test_scaffolds
CC(C)C(=O)NCCNC(=O)c1ccc2ccccc2n1,test_scaffolds
CC(C)CCC(=O)NCCNC(=O)c1ccc2ccccc2n1,test_scaffolds
CC(C)C(=O)NCCCNC(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,test_scaffolds
O=C(NCCNc1cc(=O)oc2ccccc12)c1cc2ccccc2o1,test_scaffolds
NC(=O)C(OC(=O)c1cc2ccccc2c(=O)[nH]1)c1ccc(F)cc1,test_scaffolds
NC(=O)C(OC(=O)c1ccc2c(c1)OCCCO2)c1ccccc1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cn1,test_scaffolds
O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1cccnc1O,test_scaffolds
O=C(CC1CCCCC1)NCCOc1ccc(-c2ccco2)nn1,test_scaffolds
CC1Cc2cc(C(N)=O)ccc2N1S(=O)(=O)c1ccccc1,test_scaffolds
Cn1nc(-c2cccc(NC(=O)C3CCCCC3)c2)ccc1=O,test_scaffolds
O=C(c1cnc2sc3c(n2c1=O)CCCC3)N1CCCC1,test_scaffolds
CC(CCc1ccccc1)NC(=O)c1cccc(NS(C)(=O)=O)c1,test_scaffolds
CCOCCCNC(=O)c1cc2cc(Cl)ccc2nc1C,test_scaffolds
O=C(Cc1ccc(-n2cnnn2)cc1)Nc1ccc2c(c1)OCO2,test_scaffolds
NC(=O)C1CCN(C(=O)COc2ccccc2F)CC1,test_scaffolds
CC(C)n1c(=O)[nH]c(=O)c2c(-c3cccc4ccccc34)ccnc21,test_scaffolds
CC(C)n1c(=O)[nH]c(=O)c2c(-c3ccco3)ccnc21,test_scaffolds
COCCn1c(=O)[nH]c(=O)c2c(-c3cccc4ccccc34)ccnc21,test_scaffolds
COCCn1c(=O)[nH]c(=O)c2c(-c3ccco3)ccnc21,test_scaffolds
CCOC(=O)C1C(=O)N=C(N2CCOCC2)NC1c1cccc(C)c1,test_scaffolds
CCOC(=O)C1C(=O)N=C(N2CCOCC2)NC1c1ccccc1C,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)NCc3ccccc3)cc21,test_scaffolds
Cc1sc2ncnc(SCC(=O)Nc3ccon3)c2c1C,test_scaffolds
Nc1nccnc1C(=O)NCCCOc1ccccc1F,test_scaffolds
Cc1ccc(C)c(N2CC(C(=O)NCc3ccncc3)CC2=O)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)NCc3ccncc3)CC2=O)c(C)c1,test_scaffolds
COc1ccccc1CNC(=O)C1CCN(c2ccccc2)CC1,test_scaffolds
COc1ccc(CNC(=O)C2CCN(c3ccccc3)CC2)cc1,test_scaffolds
O=C(NCc1ccccc1)C1CCN(c2ccccc2)CC1,test_scaffolds
COc1ccccc1CNC(=O)C1CCN(c2ccccc2F)CC1,test_scaffolds
COc1ccc(CNC(=O)C2CCN(c3ccccc3F)CC2)cc1,test_scaffolds
O=C(NCc1ccccc1)C1CCN(c2ccccc2F)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccncc2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)NCc2ccncc2)cc1,test_scaffolds
O=C(CCNC(=O)c1ccccc1)NCc1ccccn1,test_scaffolds
CS(=O)(=O)Nc1cccc(CNC(=O)NCc2ccccc2)c1,test_scaffolds
CC1CCCCC1NC(=O)NCCc1nc2ccccc2[nH]1,test_scaffolds
Cc1ccccc1OCCN(C)C(=O)c1ccc(Cn2cccn2)cc1,test_scaffolds
CCc1ccc(CCC(=O)NCC2CCCO2)cc1,test_scaffolds
CN(Cc1ccccc1)C(=O)NCc1cccc(NS(C)(=O)=O)c1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)OCC1CC1(Cl)Cl,test_scaffolds
CC(NC(=O)NCc1cccc(NS(C)(=O)=O)c1)c1ccccc1,test_scaffolds
Cc1ccccc1CNC(=O)NCc1cccc(NS(C)(=O)=O)c1,test_scaffolds
CN(C)S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1,test_scaffolds
O=C(Nc1cccnc1)c1nc(-c2cccs2)n(-c2ccccc2)n1,test_scaffolds
NC(=O)C(OC(=O)c1cccnc1SC(F)F)c1ccccc1,test_scaffolds
CC(C)C(NC(=O)c1ccc2[nH]cnc2c1)c1cccs1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1NC(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1NC(=O)Nc1ccc(F)cc1F,test_scaffolds
O=c1cc(CSc2ccc(Cl)cc2)nc2n1CCS2,test_scaffolds
Cc1cc(C)nc(SCc2cc(=O)n3c(n2)SCC3)n1,test_scaffolds
Cc1c(C(=O)N2CCCCC2)cnc2nc(-c3cccnc3)nn12,test_scaffolds
Cc1nc(SCC(=O)N2CCCc3ccccc32)[nH]c(=O)c1C,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)CSc1nc(N)cc(=O)[nH]1,test_scaffolds
O=C(CCNS(=O)(=O)c1ccccc1)NCc1cccnc1,test_scaffolds
COC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COC(=O)C(C)OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Nc1nc(SCc2nc(N)c3c4c(sc3n2)CCCCC4)n[nH]1,test_scaffolds
COc1ccc(NC(=O)C(Sc2n[nH]c(N)n2)C(C)C)cc1,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)NC(C)c1ccccc1,test_scaffolds
COc1ccc2cc(C(=O)Nc3ccccc3)c(C)nc2c1,test_scaffolds
CCOC(=O)N1CCC(NC(=O)Nn2cnc3ccccc32)CC1,test_scaffolds
Cc1nc2ccc(NC(=O)c3nccnc3N)cc2s1,test_scaffolds
CCN(Cc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(F)cc1,test_scaffolds
CCN(Cc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(C)cc1,test_scaffolds
CCN(Cc1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1OC,test_scaffolds
CCN(Cc1ccc2c(c1)OCCO2)C(=O)Nc1cccc(C)c1,test_scaffolds
CCN(Cc1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1,test_scaffolds
CCN(Cc1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1F,test_scaffolds
O=C(NC(c1ccccc1)C1CC1)Nn1cnc2ccccc21,test_scaffolds
CCc1cccc(C)c1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
Cc1cc(NC(=O)Nc2ccc(F)cc2)ccc1N1CCCC1=O,test_scaffolds
COc1ccccc1NC(=O)Nc1ccc(N2CCCC2=O)c(C)c1,test_scaffolds
Cc1cc(NC(=O)Nc2ccccc2F)ccc1N1CCCC1=O,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)NCc1cccc(Cl)c1,test_scaffolds
O=C(Nc1ccc(Cl)cc1F)c1cnc2sccn2c1=O,test_scaffolds
CC(C)CCC(C)NC(=O)c1ccc2ccccc2n1,test_scaffolds
COc1ccccc1CNC(=O)c1cc2cnn(C(C)C)c2nc1C,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(NS(C)(=O)=O)CC2)cc1,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCC(NS(C)(=O)=O)CC2)cc1,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)COc2ccc(F)cc2)CC1,test_scaffolds
Clc1ccccc1-c1nnc(CSc2nncs2)o1,test_scaffolds
O=C1OC(C(=O)OCc2ccccc2)Cc2ccccc21,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)CCC(=O)c2cccs2)CC1,test_scaffolds
Cc1ccoc1C(=O)OC(C(N)=O)c1ccc(F)cc1,test_scaffolds
NC(=O)C(OC(=O)c1occc1-c1ccccc1)c1ccccc1,test_scaffolds
Cn1ccnc1Sc1ccc(NC(=O)c2ccco2)cc1,test_scaffolds
Cc1cc(C)n(-c2ccc(SCc3cn4ccccc4n3)nn2)n1,test_scaffolds
O=C(CCc1ccco1)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CCCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
Cc1ccoc1C(=O)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
Cc1cccnc1NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2,test_scaffolds
COc1ccc(-c2noc(CCC(=O)Nc3ncccc3C)n2)cc1,test_scaffolds
O=C(Nc1ccccn1)c1nn(-c2ccc(F)cc2)c2c1CCC2,test_scaffolds
Cc1cccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCC3)n1,test_scaffolds
COc1ccc(OCc2nn3c(=O)c4ccccc4nc3n2N)cc1,test_scaffolds
Nn1c(COc2ccc(Cl)cc2)nn2c(=O)c3ccccc3nc12,test_scaffolds
Cc1cc(NC(=O)c2cc3cc(Cl)ccc3o2)no1,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)c2cnc3sccn3c2=O)c1,test_scaffolds
CCn1c(=O)n(CCC(=O)Nc2ccc3c(c2)CCC3)c2ccccc21,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)NCc1ccccc1F,test_scaffolds
CCN(CC(=O)NC(C)C)C(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1cc(OCC(=O)N2CCC(C(=O)Nc3ccccc3)CC2)no1,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)NC(C)c1ccc(F)cc1,test_scaffolds
CCOc1ccc(CNC(=O)Cc2ccccc2)cc1,test_scaffolds
CSc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,test_scaffolds
CN(c1ccc(C(=O)N2CCCc3ccccc32)cc1)S(C)(=O)=O,test_scaffolds
CC(OC(=O)C1CC1(Cl)Cl)C(=O)Nc1ccccc1,test_scaffolds
Cc1cc(C)c(CNC(=O)CCc2cccs2)c(=O)[nH]1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)C2CC2(Cl)Cl)cc1,test_scaffolds
O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)c1ccncc1,test_scaffolds
Cc1csc(NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)n1,test_scaffolds
CNC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCC(C)C2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ncccn2)cc1,test_scaffolds
CCC1CCCCN1C(=O)CCNS(=O)(=O)c1ccc(C)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCCC2C)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)N2CC(C)CC(C)C2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)Nc2nc(C)cc(C)n2)cc1,test_scaffolds
O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCCC1,test_scaffolds
O=S(=O)(c1ccc(OC(F)(F)F)cc1)n1nnc2ccccc21,test_scaffolds
O=C(CCNC(=O)c1ccccc1)NCc1ccco1,test_scaffolds
O=C(NCCC(=O)n1nnc2ccccc21)c1ccccc1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)N2CCCC2c2ccccc2)cc1,test_scaffolds
O=S1(=O)N=C(N2CCc3sccc3C2)c2ccccc21,test_scaffolds
O=C(Nc1ccc(F)cc1)Nc1ccc(NC(=O)C2CC2)cc1,test_scaffolds
O=C(Nc1ccc(NC(=O)C2CC2)cc1)Nc1ccc(F)cc1F,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1cccc(Cl)c1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1ccc(F)cc1,test_scaffolds
Cc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
Cc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1Cl,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1ccccc1F,test_scaffolds
Cc1nc2ccc(Cl)cc2cc1C(=O)OCC#N,test_scaffolds
COCCCNC(=O)c1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
O=C(CCNC(=O)c1ccccc1)Nc1nc2c(s1)CCCC2,test_scaffolds
CC1CCN(C(=O)c2ccc(NC(=O)c3ccncc3)cc2)CC1,test_scaffolds
Cc1nnc(SCC(=O)Nc2nnc(C(F)(F)F)s2)s1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccc(F)c(Cl)c1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccc(F)c(Cl)c1,test_scaffolds
O=S(=O)(CCn1nnc2ccccc21)N1CCCC1,test_scaffolds
Cc1cc(NC(=O)C(c2ccccc2)c2nnc(C)s2)no1,test_scaffolds
Cn1cnnc1Sc1c(-c2ccccc2)c2ccccc2[nH]c1=O,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
CSc1nsc(SC2=CS(=O)(=O)c3ccccc32)n1,test_scaffolds
O=C(CCc1cccc(F)c1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
Cc1ccc2nc(Cn3cnc4ccccc4c3=O)cc(=O)n2c1,test_scaffolds
O=C(c1cccc(-n2cccc2)c1)N1CCN(c2nccs2)CC1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)Nc1nccs1,test_scaffolds
COc1cc(CC(=O)Nc2nc3c(s2)CCC3)ccc1C,test_scaffolds
Cc1nc2ccc(Cl)cc2cc1C(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
CSc1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
Cc1csc(NC(=O)Cc2c(C)nn(C)c2C)n1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1cccc(Cl)c1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
CSc1ccccc1NC(=O)CCOc1ccccc1,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)CCOc1ccccc1,test_scaffolds
COc1ccccc1CNC(=O)Cc1c(C)nn(C)c1C,test_scaffolds
NS(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1,test_scaffolds
CC(C)C(NC(=O)Cn1cnc2ccccc21)c1cccs1,test_scaffolds
Cc1ccc(-c2nnc(SCc3nc(N)nc(N(C)C)n3)o2)cc1,test_scaffolds
CN(C)c1nc(N)nc(COC(=O)CCn2ccc3ccccc32)n1,test_scaffolds
Cc1ccc2c(COC(=O)CCn3nc(C)cc3C)cc(=O)oc2c1,test_scaffolds
CC1CCCN(C(=O)CN2C(=O)c3cccc4cccc2c34)C1,test_scaffolds
Cc1cccc(OC(C)C(=O)N2CCCC(C)C2)c1,test_scaffolds
Cc1ccc(OCC(=O)N2CCCC(C)C2)cc1C,test_scaffolds
Cc1ccccc1CS(=O)(=O)N1CCCC(C)C1,test_scaffolds
CC1CCCN(S(=O)(=O)Cc2c(F)cccc2Cl)C1,test_scaffolds
CC1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1,test_scaffolds
COc1ccc2c(c1)CCCN2C(=O)c1ccc(C#N)cc1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccc(C)c(C)c2)CC1,test_scaffolds
CCC(Oc1ccc(OC)cc1)C(=O)N1CCC(C(=O)OC)CC1,test_scaffolds
COC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1,test_scaffolds
COC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1,test_scaffolds
COC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1,test_scaffolds
COC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1,test_scaffolds
COc1cccc(CCCNC(=O)c2ccccc2)c1,test_scaffolds
COc1ccc2c(c1)CCCN2C(=O)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
COc1ccc2c(c1)CCCN2C(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
Cc1cccc(C(=O)NC2CC(C)(C)Oc3ccccc32)c1,test_scaffolds
CSc1ccccc1C(=O)NC1CC(C)(C)Oc2ccccc21,test_scaffolds
CCn1c(NC(=O)Cc2ccc(OC)cc2)nc2ccccc21,test_scaffolds
CCn1c(NC(=O)Cc2ccc(F)cc2)nc2ccccc21,test_scaffolds
Cc1ccccc1OCC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,test_scaffolds
CS(=O)(=O)Nc1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2ccc(F)c(C)c2)c1,test_scaffolds
Cc1cc(CNC(=O)Cc2c(C)nn(C)c2C)ccc1F,test_scaffolds
Cc1csc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
Cc1csc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)n1,test_scaffolds
Cc1csc(NC(=O)Cc2c(C)nn(CC(C)C)c2C)n1,test_scaffolds
Cc1csc(NC(=O)CCc2cnn(-c3ccccc3)c2)n1,test_scaffolds
Cc1csc(NC(=O)CC23CC4CC(CC(O)(C4)C2)C3)n1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)c3ccc4[nH]cnc4c3)n2)s1,test_scaffolds
Cc1nc2ccc(NC(=O)c3ccc4[nH]nnc4c3)cc2s1,test_scaffolds
Cc1cnc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)s1,test_scaffolds
CCC(=O)Nc1nc(-c2cc(C)ccc2OC)cs1,test_scaffolds
COc1ccc(C(=O)OC(C(N)=O)c2ccc(F)cc2)cn1,test_scaffolds
Cn1ccc(NC(=O)N(Cc2ccco2)Cc2cccs2)n1,test_scaffolds
Cn1ccc(NC(=O)NCCOc2ccc(Cl)cc2)n1,test_scaffolds
COc1ccc2cc(CNC(=O)Nc3ccn(C)n3)ccc2c1,test_scaffolds
CC(C)C(NC(=O)Nc1ccn(C)n1)c1ccc2c(c1)OCCO2,test_scaffolds
O=C(CSc1nc(C=Cc2ccco2)n[nH]1)NCc1ccco1,test_scaffolds
Cc1nc(NC(=O)CCCSc2ccccc2)sc1C,test_scaffolds
Cc1nc(NC(=O)CCCSc2ccc(F)cc2)sc1C,test_scaffolds
COc1ccc(SCCCC(=O)Nc2nc(C)c(C)s2)cc1,test_scaffolds
O=C(NCc1nnnn1-c1cccc(F)c1)C1CCCC1,test_scaffolds
O=C(NCc1nnnn1-c1cccc(F)c1)c1ccc2ccccc2c1,test_scaffolds
O=C(NCc1nnnn1-c1cccc(F)c1)c1cc2ccccc2o1,test_scaffolds
O=C(NCc1nnnn1C1CCCCC1)c1cccs1,test_scaffolds
O=S(=O)(NCc1nnnn1C1CCCCC1)c1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCc2nnnn2C2CCCCC2)cc1,test_scaffolds
O=S(=O)(NCc1nnnn1C1CCCCC1)c1ccc(F)cc1,test_scaffolds
O=S(=O)(NCc1nnnn1C1CCCCC1)c1cccc(F)c1,test_scaffolds
Cc1csc2nc(COc3ccccc3C(N)=O)cc(=O)n12,test_scaffolds
CC(=O)c1cc(Cl)ccc1OCc1cc(=O)n2c(C)csc2n1,test_scaffolds
O=C1CSc2ccc(C(=O)OCc3nccn3C(F)F)cc2N1,test_scaffolds
Cc1cnc(NC(=O)CCc2cnn(-c3ccccc3)c2)s1,test_scaffolds
Cc1nc2ccc(Cl)cc2cc1C(=O)Nc1ccncc1,test_scaffolds
Cc1cnc(NC(=O)CCn2cnc3ccccc3c2=O)s1,test_scaffolds
Cc1cnc(NC(=O)Cc2c(C)nn(C)c2C)s1,test_scaffolds
CC(NC(=O)CSc1nc(C=Cc2ccco2)n[nH]1)c1ccco1,test_scaffolds
Cc1cc(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)ccn1,test_scaffolds
CC(C)c1csc(NC(=O)Cn2cnc3sccc3c2=O)n1,test_scaffolds
CC(C)c1csc(NC(=O)CCn2cnc3ccccc3c2=O)n1,test_scaffolds
O=C1CC(C(=O)Nc2nccs2)c2ccccc2N1,test_scaffolds
O=C(Nc1cccc2cccnc12)c1ccc(Cn2cccn2)cc1,test_scaffolds
CC(Nc1nnnn1-c1ccccc1)c1ccc2c(c1)OCO2,test_scaffolds
COc1ccccc1CC(=O)NC(Cc1ncc[nH]1)c1ccccc1,test_scaffolds
Cc1cc(C)c2c(N)c(C(=O)OCC(=O)NC(C)(C)C)sc2n1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)N2CCSc3ccccc32)s1,test_scaffolds
O=C(C(Sc1nncn1C1CC1)c1ccccc1)N1CCCC1,test_scaffolds
O=C(CSc1nncn1C1CC1)Nc1cccc2ncccc12,test_scaffolds
CC(OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(N)=O,test_scaffolds
CCn1c(NC(=O)CSc2ccccc2)nc2ccccc21,test_scaffolds
CCn1c(NC(=O)c2ccc(OC)cc2)nc2ccccc21,test_scaffolds
CCn1c(NC(=O)c2cccc(OC)c2)nc2ccccc21,test_scaffolds
CCn1c(NC(=O)c2cccc(OC)c2OC)nc2ccccc21,test_scaffolds
CCn1c(NC(=O)c2cc(OC)cc(OC)c2)nc2ccccc21,test_scaffolds
CCn1c(NC(=O)c2ccc(N(C)C)cc2)nc2ccccc21,test_scaffolds
CCn1c(NC(=O)c2cc(F)ccc2F)nc2ccccc21,test_scaffolds
CCn1c(NC(=O)CC2C=CCC2)nc2ccccc21,test_scaffolds
CCn1c(NC(=O)c2cccc(N3CCCC3=O)c2)nc2ccccc21,test_scaffolds
CCCn1c(=NC(=O)c2nccnc2N)[nH]c2ccccc21,test_scaffolds
Cn1ncc2c(=O)n(CCC(=O)OCC(=O)c3ccc[nH]3)cnc21,test_scaffolds
O=C(COC(=O)c1ccc(Cn2cncn2)cc1)NC1CC1,test_scaffolds
COc1ccccc1CC(=O)Nc1ccc2[nH]c(C)nc2c1,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)COc2ccccc2Cl)CC1,test_scaffolds
Cc1cccc(OCC(=O)N2CCC(NS(C)(=O)=O)CC2)c1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(NS(C)(=O)=O)CC2)cc1C,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)COc2ccccc2F)CC1,test_scaffolds
Cc1ccccc1OCC(=O)N1CCC(NS(C)(=O)=O)CC1,test_scaffolds
CCc1ccc(OCC(=O)N2CCC(NS(C)(=O)=O)CC2)cc1,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)Cc2noc3ccccc23)CC1,test_scaffolds
O=C(c1ccc2ccccc2n1)N1CCN(c2nccs2)CC1,test_scaffolds
CN(C)S(=O)(=O)c1cccc(COC(=O)c2ccco2)c1,test_scaffolds
CC1CN(C(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)CCO1,test_scaffolds
O=C(COc1ccc(Br)cc1)c1ccc[nH]1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2Cl)c1C,test_scaffolds
CC1CN(C(=O)c2ccc3c4c(cccc24)CC3)CCO1,test_scaffolds
CCOC(=O)c1cc(C#N)c(SC2CCCCNC2=O)nc1C,test_scaffolds
COc1ccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)c(O)c1,test_scaffolds
CSc1ccccc1C(=O)N(C)Cc1cnn(-c2ccccc2)c1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NC(c1ccccc1)C1CC1,test_scaffolds
CCCOc1ccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccncc1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)COc1ccccc1,test_scaffolds
Cn1ncc2c(=O)n(Cc3cc(-c4ccco4)on3)cnc21,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCC(NS(C)(=O)=O)CC1,test_scaffolds
CS(=O)(=O)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
Cc1ccc(O)c(NC(=O)CSc2nnc(-c3ccccc3)o2)c1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)Nc1nc2c(s1)CCCC2,test_scaffolds
CCC(C)NC(=O)CSc1nnc(-c2cc3ccccc3o2)n1C,test_scaffolds
CC1CN(S(=O)(=O)c2ccc3c(c2)CCCC3)CCO1,test_scaffolds
CC1CN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CCO1,test_scaffolds
O=C(Nc1nnc(CSc2ccccc2)o1)c1cccs1,test_scaffolds
Cn1cc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cn1,test_scaffolds
Cc1ccc(C)c(CC(=O)NCc2ccccc2)c1,test_scaffolds
Nc1nc(SCCCOc2ccc(F)cc2)n[nH]1,test_scaffolds
Cc1ccc(NC(=O)C(C)Sc2n[nH]c(N)n2)cc1,test_scaffolds
Nc1nc(SCc2nc3ccccc3c(=O)[nH]2)n[nH]1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)N1CCCc2ccccc21,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccc(C(C)(C)C)cc1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)N(CCC#N)c1ccccc1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1ccccc1NC(=O)C(C)Sc1n[nH]c(N)n1,test_scaffolds
CC(=O)c1cccc(NC(=O)CSc2n[nH]c(N)n2)c1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc(F)cc2Cl)n[nH]1,test_scaffolds
CC(C)CNC(=O)c1ccccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c1C,test_scaffolds
Cc1csc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)n1,test_scaffolds
CS(=O)(=O)c1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
COc1cccc(C(=O)Cn2c(S(C)(=O)=O)nc3ccccc32)c1,test_scaffolds
Cc1ccc(C)c(C(=O)Cn2c(S(C)(=O)=O)nc3ccccc32)c1,test_scaffolds
COc1ccc2cc(C(=O)OC(C)C(N)=O)c(C)nc2c1,test_scaffolds
COc1ccc2cc(C(=O)OC(C)C#N)c(C)nc2c1,test_scaffolds
COc1ccc2cc(C(=O)OC(C)C(=O)NC(C)(C)C)c(C)nc2c1,test_scaffolds
C=CCNC(=O)C(C)OC(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
CC(OC(=O)C1CC1)C(=O)Nc1ccc(OC(F)F)c(Cl)c1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1cc(F)cc(F)c1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1ccccc1Cl,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCCn2c(C)nc3ccccc32)cc1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1cccc(N(C)C)c1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1ccc(N(C)C)cc1,test_scaffolds
CCOc1ccc(C(=O)NCCn2c(C)nc3ccccc32)cc1,test_scaffolds
CCOc1ccccc1C(=O)NCCn1c(C)nc2ccccc21,test_scaffolds
Cc1cccc(C(=O)NCCn2c(C)nc3ccccc32)c1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1ccc(F)cc1Cl,test_scaffolds
CC(=O)Nc1cccc(C(=O)NCCn2c(C)nc3ccccc32)c1,test_scaffolds
CN(C)c1cccc(C(=O)NCCCOC2CCCCC2)c1,test_scaffolds
CN(C)c1ccc(C(=O)NCCCOC2CCCCC2)cc1,test_scaffolds
CCn1c(C)cc(C(=O)N2CCN(c3ccccc3OC)CC2)c1C,test_scaffolds
CCn1c(C)cc(C(=O)N2CCN(c3ccccc3)CC2)c1C,test_scaffolds
CCN(CC)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
CCn1c(C)cc(C(=O)N2CCN(c3ccccc3F)CC2)c1C,test_scaffolds
O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)Nc1cccnc1,test_scaffolds
NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cccnc1,test_scaffolds
O=C1OC(C(=O)Nc2cccnc2)Cc2ccccc21,test_scaffolds
CCn1c(C)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1C,test_scaffolds
CCn1c(C)cc(C(=O)N2CCN(c3ccccc3Cl)CC2)c1C,test_scaffolds
CCn1c(C)cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1C,test_scaffolds
CCc1noc(C)c1C(=O)OCC(=O)N1c2ccccc2CCC1C,test_scaffolds
O=C(CCc1ccc2c(c1)OCO2)NCc1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)CCc1ccc2c(c1)OCCO2,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2C(N)=O)cc1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N2CCCC2C(N)=O)c(C)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(N)=O)cc1C,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1ccc(F)c(Cl)c1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)N2CCCC2C(N)=O)c1,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1c(Cl)cccc1Cl,test_scaffolds
N#Cc1ccc(S(=O)(=O)N2CCCC2C(N)=O)cc1,test_scaffolds
CC(=O)N1CCCC(C(=O)OCC(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCCC1C(N)=O,test_scaffolds
Cc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1,test_scaffolds
COc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1,test_scaffolds
O=C(CCc1ccc2c(c1)OCO2)NCc1ccc(F)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCc2ccc3c(c2)OCCO3)c1,test_scaffolds
Cc1ccc(CNC(=O)CCc2ccc3c(c2)OCO3)cc1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2C(=O)N(C)C)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2C(=O)N(C)C)cc1,test_scaffolds
CN(C)C(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)N(C)C)c(C)c1,test_scaffolds
CN(C)C(=O)C1CCCN1S(=O)(=O)c1ccc(F)c(F)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N(C)C)cc1C,test_scaffolds
CN(C)C(=O)C1CCCN1S(=O)(=O)c1cccc(C#N)c1,test_scaffolds
CN(C)C(=O)C1CCCN1S(=O)(=O)c1ccc(C#N)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2C(=O)N(C)C)cc1OC,test_scaffolds
Cc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1F,test_scaffolds
Cc1cc(NC(=O)C(Nc2ccn(C)n2)c2ccccc2)no1,test_scaffolds
O=C(C1CCCN(S(=O)(=O)c2cccs2)C1)N1CCCC1,test_scaffolds
Cc1cc(C)c(CNC(=O)CCc2ccc3c(c2)OCCO3)c(=O)[nH]1,test_scaffolds
COc1ccc(CCCC(=O)Nc2nccs2)cc1,test_scaffolds
COc1ccc(CCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1,test_scaffolds
COc1ccc(NC(=O)C2CCCCC2)cc1NC(C)=O,test_scaffolds
CC(=O)Nc1cc(NC(=O)C2CCCCC2)ccc1C,test_scaffolds
Cc1nc2ccc(NC(=O)CCNC(=O)c3cccs3)cc2s1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(N(C)C)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1,test_scaffolds
CCOc1ccccc1C(=O)N(C)Cc1cnn(-c2ccccc2)c1,test_scaffolds
CCc1ccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)c(C)c1,test_scaffolds
Cc1cccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1cc(F)cc(F)c1,test_scaffolds
CC(Sc1nncn1C)C(=O)NCCc1ccc(F)cc1,test_scaffolds
COc1ccc(F)cc1C(=O)COC(=O)c1cnn(C)c1,test_scaffolds
Nc1cc(F)ccc1C(=O)OCc1nc2ccccc2o1,test_scaffolds
CC(NC(=O)c1ccccc1NC(=O)Cn1ccnc1)c1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)c2ccccc2NC(=O)Cn2ccnc2)cc1,test_scaffolds
O=C(Cn1ccnc1)NCc1ccc(-c2ccc(Cl)cc2)o1,test_scaffolds
O=C(Cn1ccnc1)N1c2ccccc2SCC1c1ccccc1,test_scaffolds
CCCCn1c(N)c(N(CC)C(=O)Cn2ccnc2)c(=O)[nH]c1=O,test_scaffolds
Cc1cc(C(=O)OCc2cccnc2)c2cnn(C(C)C)c2n1,test_scaffolds
NC(=O)c1cc(-c2csc(-c3ccccc3N)n2)ccc1O,test_scaffolds
CS(=O)(=O)c1ccc(-c2csc(-c3ccccc3N)n2)cc1,test_scaffolds
Cc1cc(C(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)on1,test_scaffolds
Cc1cccc2nc(Cn3nnn(-c4cccs4)c3=O)cc(=O)n12,test_scaffolds
O=C(CCn1cncn1)Nc1ccc(SC(F)F)cc1,test_scaffolds
O=C(NC1CCCCC1)c1ccc(Cn2cncn2)cc1,test_scaffolds
O=C(CCn1cncn1)Nc1cccc(Br)c1,test_scaffolds
O=C(CCn1cncn1)Nc1cccc(Cl)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)CCn1cncn1,test_scaffolds
Cc1ccc(NC(=O)CCn2cncn2)cc1Cl,test_scaffolds
O=C(CCn1cncn1)Nc1ccc(Cl)cc1,test_scaffolds
O=C(CCn1cncn1)Nc1cccc(C(F)(F)F)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
CC(C)c1cccc(C(C)C)c1NC(=O)CCn1cncn1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CCn1cncn1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
Cc1ccc(NC(=O)CCn2cncn2)c(Cl)c1,test_scaffolds
O=C(CCn1cncn1)Nc1ccc(OC(F)(F)F)cc1,test_scaffolds
Cc1cc(NC(=O)CCn2cncn2)ccc1Br,test_scaffolds
O=C(CCn1cncn1)Nc1ccc(F)c(Cl)c1,test_scaffolds
COc1cc(NC(=O)CCn2cncn2)cc(OC)c1,test_scaffolds
O=C(CCn1cncn1)Nc1ccc(Cl)cc1F,test_scaffolds
O=C(CCn1cncn1)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)CCn1cncn1,test_scaffolds
Cc1ccc(NC(=O)CCn2cncn2)c(Br)c1,test_scaffolds
O=C(CCn1cncn1)Nc1ccc(Cl)c(C(F)(F)F)c1,test_scaffolds
COc1ccc(NC(=O)CCn2cncn2)cc1Cl,test_scaffolds
CCOc1ccccc1NC(=O)CCn1cncn1,test_scaffolds
O=C(CCn1cncn1)Nc1ccc(OC(F)F)c(Cl)c1,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)CCn2cncn2)c1,test_scaffolds
COc1cc(C)c(NC(=O)CCn2cncn2)cc1OC,test_scaffolds
Cc1cccc(C)c1OCC(=O)NCc1cnn(-c2ccccc2)c1,test_scaffolds
O=C(COc1ccc(Cl)cc1)NCc1cnn(-c2ccccc2)c1,test_scaffolds
O=C(COc1cccc(F)c1)NCc1cnn(-c2ccccc2)c1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1ccc(-n2cccn2)cc1,test_scaffolds
CCN1C(=O)Cc2cc(NC(=O)c3cc4ccccc4oc3=O)ccc21,test_scaffolds
CN1C(=O)Cc2cc(NC(=O)c3cc4ccccc4oc3=O)ccc21,test_scaffolds
CC(C)c1nnc(SCC(=O)c2ccc3c(c2)OCO3)n1C1CC1,test_scaffolds
CCn1cc(C#N)c(=O)n(CC(=O)N2CCC(C)CC2)c1=O,test_scaffolds
CCn1cc(C#N)c(=O)n(CC(=O)c2ccc3c(c2)OCCO3)c1=O,test_scaffolds
CCn1cc(C#N)c(=O)n(CC(=O)c2cc(C)sc2C)c1=O,test_scaffolds
CCCn1nnnc1Cn1c(=O)c(C#N)cn(CC)c1=O,test_scaffolds
CCn1cc(C#N)c(=O)n(CCC(=O)Nc2cc(C)on2)c1=O,test_scaffolds
CC1CN(C(=O)COc2ccc(-c3nnco3)cc2)CCO1,test_scaffolds
O=C(COc1cccc(C(F)(F)F)c1)c1ccc[nH]1,test_scaffolds
Cc1cc(NC(=O)CCSc2nnnn2-c2ccccc2)no1,test_scaffolds
CCOC(=O)c1c(NC(=O)COC(C)=O)sc2c1CCC2,test_scaffolds
CCc1ccc(-c2csc(NC(=O)C(C)OC(C)=O)n2)cc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1ccc(OC(F)F)cc1,test_scaffolds
COc1ccc(F)cc1C(=O)COC(=O)c1c(C)oc(C)c1C,test_scaffolds
Cc1ccc2nc(Cn3cnc4cc(F)ccc4c3=O)cc(=O)n2c1,test_scaffolds
O=C(NCCS(=O)(=O)N1CCc2ccccc21)C1CC1,test_scaffolds
Cc1csc(=O)n1CC(=O)NCc1coc(-c2cccs2)n1,test_scaffolds
Cc1cc(OCC(=O)NCc2coc(-c3cccs3)n2)no1,test_scaffolds
Cc1nnc(NC(=O)COc2ccccc2C(F)(F)F)s1,test_scaffolds
O=C(Nc1nnc(C2CCCCC2)o1)c1cccs1,test_scaffolds
O=C(CCSc1ccccc1)Nc1nnc(C2CCCCC2)o1,test_scaffolds
O=C(CCSc1ccc(F)cc1)Nc1nnc(C2CCCCC2)o1,test_scaffolds
Cc1ccc(SCCC(=O)Nc2nnc(C3CCCCC3)o2)cc1,test_scaffolds
Cc1nn(-c2ccccc2)c(CSc2nc3ncccn3n2)c1C#N,test_scaffolds
Cc1ccccc1-n1ccnc1SCC(=O)NC(C)(C#N)C1CC1,test_scaffolds
COc1cccc(CSc2nnnn2-c2ccccc2OC)c1,test_scaffolds
COc1ccccc1-n1nnnc1SCc1ccc(F)cc1,test_scaffolds
O=C(CCn1cncn1)NCc1ccc(Oc2ccc(F)cc2)cc1,test_scaffolds
COC(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
CC(C#N)OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
CCn1cc(C#N)c(=O)n(Cc2cc(=O)n3cc(C)ccc3n2)c1=O,test_scaffolds
CC1CC1C(=O)OCC(=O)Nc1ccc(S(C)(=O)=O)cc1,test_scaffolds
CC1CC1C(=O)OCC(=O)Nc1c(F)cc(F)cc1Br,test_scaffolds
COc1ccc(F)cc1C(=O)COC(=O)c1cnn(C)c1C,test_scaffolds
Cc1ccc(CNC(=O)COC(=O)C2CC2C)cc1F,test_scaffolds
CCCn1c(C)cc(-c2csc(NC(=O)c3ccccn3)n2)c1C,test_scaffolds
CCCn1c(C)cc(-c2csc(NC(=O)c3cnccn3)n2)c1C,test_scaffolds
Cc1nc2cc(NC(=O)C3CCCCC3)ccc2[nH]1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3[nH]c(C)nc3c2)cc1,test_scaffolds
Cc1nc2cc(NC(=O)Cc3ccc(Cl)cc3)ccc2[nH]1,test_scaffolds
COc1cccc(CC(=O)Nc2ccc3[nH]c(C)nc3c2)c1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(F)cc1Cl,test_scaffolds
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1c(C)noc1C,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)NC(c1cccs1)C(C)C,test_scaffolds
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)COc1ccccc1,test_scaffolds
CC(C)C(NC(=O)COc1ccc(C(N)=O)cc1)c1cccs1,test_scaffolds
CC(OC(=O)C1Cc2ccccc2S1)C(N)=O,test_scaffolds
CNC(=O)C1CN(Cc2cc(=O)n(C)c(=O)n2C)c2ccccc2O1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)Nc2cccc3cccnc23)cc1,test_scaffolds
CC(=O)c1c(SCC(=O)NCc2ccc(F)cc2)nc(=O)[nH]c1C,test_scaffolds
COc1ccc(C(=O)Nc2cccc3cccnc23)cn1,test_scaffolds
COc1ccc2cc(C(=O)OC(C)C(C)=O)c(C)nc2c1,test_scaffolds
Cc1nc(COc2ccc(C(=O)Nc3ccc4c(c3)CCC4)cc2)no1,test_scaffolds
O=C(Cn1c(=O)cnc2ccccc21)N1CCc2sccc2C1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCc2sccc2C1,test_scaffolds
O=C(Nc1ccc(NC(=O)C2CC2)cc1)c1ccccn1,test_scaffolds
O=C(CCC(=O)c1ccccc1)Nc1ccc(NC(=O)C2CC2)cc1,test_scaffolds
Cc1nc2cc(F)ccc2cc1C(=O)OC(C)C(=O)NC(C)(C)C,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC)c(F)c1)n2C,test_scaffolds
COc1ccc(OC)c(C(=O)COC(=O)c2c(C)nn(C)c2C)c1,test_scaffolds
CCNC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CC(Sc1nc2ccccc2c(=O)n1C1CC1)C(=O)N(C)C,test_scaffolds
C#CCNC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
COCCNC(=O)C(C)Sc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CC=CCSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CC(Sc1ccc2ccccc2n1)C(=O)NCC(F)(F)F,test_scaffolds
O=C(CSc1ccc2ccccc2n1)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CC(Sc1nc2ccccc2o1)C(=O)NCC(F)(F)F,test_scaffolds
COCCCNC(=O)CSc1nc2ccccc2o1,test_scaffolds
CC(Sc1nc2ccccc2o1)C(=O)NCC1CCCO1,test_scaffolds
CCOc1ccc(CC(=O)NC2CCSc3ccc(F)cc32)cc1,test_scaffolds
O=C(COc1ccccc1)NC1CCSc2ccc(F)cc21,test_scaffolds
Cc1cc(C(=O)Nc2cccc3cccnc23)c2cnn(C(C)C)c2n1,test_scaffolds
COc1ccccc1CC(=O)NC(C)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CC(NC(=O)C1CC1C)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)c1,test_scaffolds
O=C(Nc1nnc(C2CCCO2)o1)c1cc2ccccc2oc1=O,test_scaffolds
CN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3cccs3)ccc21,test_scaffolds
CCN(CC)C(=O)CN(C)c1cc(=O)n2ccccc2n1,test_scaffolds
O=C(c1ccc2[nH]cnc2c1)N1CC=C(c2c[nH]c3ccccc23)CC1,test_scaffolds
COc1ccc(CNC(=O)CCc2c[nH]c3ccccc23)cn1,test_scaffolds
COc1ccc(CNC(=O)Cn2c(C)cc3ccccc32)cn1,test_scaffolds
COc1ccc(CNC(=O)c2sc(-c3ccccc3)nc2C)cn1,test_scaffolds
COc1ccc(CNC(=O)c2cnc3c(cnn3C(C)C)c2)cn1,test_scaffolds
O=C1NCCCCC1Sc1ccc(C(F)(F)F)cn1,test_scaffolds
Cc1cc(C(F)(F)F)c(C#N)c(SC2CCCCNC2=O)n1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)on1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(NC(=O)CCC(C)C)n2)c(F)c1,test_scaffolds
O=C(NCCOc1ccc2ccccc2c1)c1ccccn1,test_scaffolds
CC(C)NC(=O)CNc1cc(=O)n2ccccc2n1,test_scaffolds
O=C(Nc1ccccc1)C1CCN(c2cc(=O)n3ccccc3n2)CC1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)Nc1nc(CC(N)=O)cs1,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2cc(=O)c3ccccc3o2)on1,test_scaffolds
NC(=O)Cc1csc(NC(=O)C2CC(=O)Nc3cc(F)ccc32)n1,test_scaffolds
O=C(Nc1ccccc1)C1CCCN(C(=O)Cc2ccccc2F)C1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1cc2c(cc1Cl)OCCCO2,test_scaffolds
O=C(Cc1ccccc1F)Nc1cc2c(cc1Cl)OCCCO2,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2ccc(Cl)cc2)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)CCOc2ccc(Cl)cc2)c1,test_scaffolds
CC(NC(=O)Nc1cccc2ccccc12)c1ccncc1,test_scaffolds
COc1ccc(CNC(=O)c2cc(C3CC3)nn2-c2ccccc2)cn1,test_scaffolds
O=C(NC1CCS(=O)(=O)c2ccccc21)c1cccnc1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2ccc(CS(N)(=O)=O)cc2)c1,test_scaffolds
CC(=O)c1ccc(N2CCN(C(=O)c3ccncc3)CC2)c(F)c1,test_scaffolds
O=C(NC1CCS(=O)(=O)c2ccccc21)c1ccc2c(c1)OCO2,test_scaffolds
CNS(=O)(=O)Cc1ccccc1CNC(=O)c1cc(C(C)=O)c[nH]1,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3ccccc3)[nH]n2)cn1,test_scaffolds
CC1CN(C(=O)Nc2cccc3ccccc23)CCO1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCCC(=O)N2CCCC2)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)c1,test_scaffolds
O=C(NCc1nnc2n1CCC2)Nc1cccc2ccccc12,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Nc1cccc(Cl)c1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Nc1ccc(F)cc1F,test_scaffolds
Cc1ccc(NC(=O)Nc2c(C)nn(C)c2C)cc1Cl,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Nc1ccc(S(N)(=O)=O)cc1,test_scaffolds
Cc1cccc(NC(=O)Nc2c(C)nn(C)c2C)c1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Nc1ccccc1F,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(F)c(C)c2)cc1,test_scaffolds
c1cnc(N2CCN(c3ccc4nnnn4n3)CC2)cn1,test_scaffolds
CC(C)N(C(=O)CSc1nncc(=O)n1N)c1ccccc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C(C)=O)cc2)c1C,test_scaffolds
Cc1nnc2sc(SCC(=O)NC3CCCC3)nn2c1=O,test_scaffolds
O=C(NCc1cc(-c2ccccc2)on1)c1ccccc1F,test_scaffolds
Cc1nc(-c2ccc(S(=O)(=O)Oc3ccccc3)s2)cs1,test_scaffolds
COc1ccc(NC(=O)CCn2nc(C)nc2C)cc1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cnc3ccccc3c2O)c1,test_scaffolds
Cc1cc(NC(=O)c2cccnc2)c2cc(Br)ccc2n1,test_scaffolds
CC1(C)Cc2cccc(OCCCS(=O)(=O)NC3CC3)c2O1,test_scaffolds
CC(=O)Nc1sc(SCC(N)=O)nc1-c1ccccc1,test_scaffolds
CCc1nnc(-c2ccc(NC(=O)c3ccccc3)cc2)o1,test_scaffolds
O=C(NCCn1nc(-c2cccnc2)ccc1=O)c1ccc(F)cc1,test_scaffolds
O=C(Nc1nnc2n1CCCS2)c1ccccc1,test_scaffolds
NC(=O)c1ccccc1NC(=O)Cc1csc(NC(=O)C2CC2)n1,test_scaffolds
O=C1Cc2cc(NC(=O)c3cc4ccccc4oc3=O)ccc2N1,test_scaffolds
O=c1cc(COc2ccc(F)cc2Cl)nc2sccn12,test_scaffolds
O=C(COc1ccc(F)cc1Cl)c1ccc[nH]1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(F)cc2Cl)c1C,test_scaffolds
N#Cc1c(NC(=O)CSc2ncccc2Cl)sc2c1CCC2,test_scaffolds
O=c1cc(CSc2ncccc2Cl)nc2sccn12,test_scaffolds
Cc1ccc(-c2n[nH]cc2C2Nc3ccccc3C(=O)N2C2CC2)o1,test_scaffolds
NC1=Nc2nc3ccccc3n2C(c2c[nH]nc2-c2cccnc2)N1,test_scaffolds
CC(NC(=O)COc1ccc(C#N)cc1)c1cccs1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccc(C#N)cc2)CC1,test_scaffolds
Cc1ccc(OCC(=O)NCc2ccccc2)c2c1C(C)CC2=O,test_scaffolds
Cc1ccc(OCC(=O)NCc2ccc(F)cc2)c2c1C(C)CC2=O,test_scaffolds
Cc1ccc(CNC(=O)COc2ccc(C)c3c2C(=O)CC3C)cc1,test_scaffolds
O=C(COc1cc(Cl)ccc1Cl)Nc1nncs1,test_scaffolds
CC(C)n1ncc2cc(NC(=O)c3ccccc3-n3cnnn3)cnc21,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccco1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1NC(=O)C1CCC1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCOc1ccccc1,test_scaffolds
Cc1cc(C)n(-c2ccc(SCc3ccc(C#N)cc3)nn2)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(SCC(=O)NC3CCCCC3)nn2)n1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccsc2)n(C)n1,test_scaffolds
CC(C)NC(=O)c1cccc2c1CCCN2C(=O)c1ccc(C#N)cc1,test_scaffolds
Cc1cc(N2CCN(C(=O)c3ccc(O)nc3)CC2)nc(C(C)C)n1,test_scaffolds
Cc1cc(N2CCN(C(=O)c3cccnc3O)CC2)nc(C(C)C)n1,test_scaffolds
O=C(NC(CCCc1ccccc1)c1ccccc1)c1ccncc1,test_scaffolds
CN(Cc1cnn(Cc2ccccc2)c1)C(=O)COc1ccccc1,test_scaffolds
Cc1ccccc1OCC(=O)N(C)Cc1cnn(Cc2ccccc2)c1,test_scaffolds
CC(C)(C)c1n[nH]c(Sc2ncnc3sccc23)n1,test_scaffolds
Cc1cc(NC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)no1,test_scaffolds
O=C1CCc2c(OCc3cc(-c4ccco4)on3)cccc21,test_scaffolds
O=c1n(CCCOc2ccccc2)nnn1-c1ccccc1Cl,test_scaffolds
CC1CN(C(=O)Cn2nnn(-c3ccccc3Cl)c2=O)CCO1,test_scaffolds
O=C(CSc1nncn1CCc1cccs1)NC1CCCC1,test_scaffolds
COC(=O)C(C)Sc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CC(=O)Nc1ccc(C(=O)OC2CCCCC2=O)s1,test_scaffolds
CC(=O)Nc1ccc(C(=O)OC(C)C(=O)N(C)c2ccccc2)s1,test_scaffolds
CC(=O)Nc1ccc(C(=O)OC(C)C(=O)N2CCC(C)CC2)s1,test_scaffolds
COc1ccc(CNC(=O)c2cc3cnn(C(C)C)c3nc2C)cn1,test_scaffolds
CC1(C)CC(NC(=O)c2ccccc2F)c2ccccc2O1,test_scaffolds
Cc1cc(C(=O)COC(=O)Cn2cccn2)c(C)n1-c1nccs1,test_scaffolds
CC1CC(=O)Nc2ccccc2N1C(=O)COC(=O)Cn1cccn1,test_scaffolds
CC(C)c1nc(SC2CCCCNC2=O)nn1-c1ccccc1,test_scaffolds
N#Cc1ccc(OCCOC(=O)C2CC3CCCC(C2)C3=O)cc1,test_scaffolds
CCCn1nnnc1CSc1ccc(-n2nc(C)cc2C)nn1,test_scaffolds
Cc1cc(C)n(-c2ccc(SCc3ccccc3C#N)nn2)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(SCC(=O)c3ccc(O)cc3)nn2)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(SCc3ccc(C#N)cc3F)nn2)n1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1ccc(NS(C)(=O)=O)cc1,test_scaffolds
O=C(Cc1cccs1)NCc1ccc(NC(=O)c2ccco2)cc1,test_scaffolds
O=C(Nc1ccc(CNC(=O)C2CCCC2)cc1)c1ccco1,test_scaffolds
Cc1occc1C(=O)NCc1ccc(NC(=O)c2ccco2)cc1,test_scaffolds
O=C(NCCc1cnn(-c2ccccc2)c1)c1ccccc1Cl,test_scaffolds
COc1ccc(C(=O)NCCc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
O=C(NCCc1cnn(-c2ccccc2)c1)c1ccccc1F,test_scaffolds
O=C(NCCc1cnn(-c2ccccc2)c1)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)NCCc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
O=C(NCCc1cnn(-c2ccccc2)c1)c1ccc(F)cc1F,test_scaffolds
CCc1ccc(C(=O)NCCc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
Cc1ccc(C(=O)NCCc2cnn(-c3ccccc3)c2)c(C)c1,test_scaffolds
CC(=O)Nc1cccc(C(=O)NCCc2cnn(-c3ccccc3)c2)c1,test_scaffolds
Cc1nnc(NC(=O)CSc2nnc(C)s2)s1,test_scaffolds
Cc1cc(NC(=O)CCn2cnc3ccccc3c2=O)no1,test_scaffolds
N#Cc1ccc(COC(=O)c2cncc(Br)c2)c(F)c1,test_scaffolds
N#Cc1ccc(F)c(COC(=O)c2cncc(Br)c2)c1,test_scaffolds
CNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
CCOc1ncccc1C(=O)OCc1ccc(C#N)cc1F,test_scaffolds
Cc1ccccc1-n1cnnc1SCC(=O)NCC1CCCO1,test_scaffolds
Cc1cccc(-n2nnnc2SC2CCCCNC2=O)c1C,test_scaffolds
O=c1n(CCCOc2ccccc2)nnn1-c1cccs1,test_scaffolds
O=C(NC1CC1)C(Nc1ccc2c(c1)CCC2)c1ccc(F)cc1,test_scaffolds
Cc1nnc(NC(=O)COc2ccc(Br)cc2F)s1,test_scaffolds
O=C(NCCc1cnn(-c2ccccc2)c1)c1cc(F)cc(F)c1,test_scaffolds
O=C(NCCc1cnn(-c2ccccc2)c1)c1ccc(F)c(F)c1,test_scaffolds
O=C(NCCc1cnn(-c2ccccc2)c1)c1ccc(Cl)cc1F,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O,test_scaffolds
COc1ccc(CC(=O)Nn2c(C)nc3sccc3c2=O)cc1,test_scaffolds
Cc1nc2sccc2c(=O)n1NC(=O)Cc1ccccc1F,test_scaffolds
O=C(COc1ccccc1)NCC1(c2ccccc2)CCC1,test_scaffolds
Cc1cc(C)cc(OCC(=O)Nc2nncs2)c1,test_scaffolds
Cc1ccc(OCC(=O)Nc2nncs2)cc1C,test_scaffolds
Cc1cc(OCC(=O)Nc2nncs2)ccc1Cl,test_scaffolds
CCC(=O)c1ccc(OCC(=O)Nc2nncs2)cc1,test_scaffolds
CC=Cc1ccc(OCC(=O)Nc2nncs2)c(OC)c1,test_scaffolds
Cc1cc(NC(=O)CCn2cnc3ccc(Cl)cc3c2=O)no1,test_scaffolds
NC(=O)c1cc(Cl)ccc1OCc1cc(-c2ccco2)on1,test_scaffolds
O=C(NCC1(c2ccccc2)CCC1)c1ccc(-n2cccn2)cc1,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)OCC#N,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)c2ccc3ccccc3n2)s1,test_scaffolds
CC1CN(C(=O)CSc2nnnn2C)CCO1,test_scaffolds
O=C(OCc1nnnn1Cc1ccccc1)c1n[nH]c2ccccc12,test_scaffolds
Cc1nnc(SCC(=O)Nc2cc(Cl)ccc2F)n(N)c1=O,test_scaffolds
COc1cccc(-n2ccnc2SCC(O)c2ccccc2)c1,test_scaffolds
Cc1ccccc1NC(=O)C(C)Sc1nnc(C)c(=O)n1N,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccccc2Cl)n(N)c1=O,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)n(N)c1=O,test_scaffolds
Cc1noc(C)c1C(=O)NC(c1ccccc1)C1CC1,test_scaffolds
O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1cc2ccccc2[nH]1,test_scaffolds
Cc1ccc(-c2nc(C)sc2CC(=O)OCC(=O)NC(C)C)cc1,test_scaffolds
CNC(=O)COC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
Cc1cccn2cc(CN3C(=O)c4ccccc4S3(=O)=O)nc12,test_scaffolds
O=C1c2ccccc2S(=O)(=O)N1Cc1cccc2cccnc12,test_scaffolds
O=C(CCn1c(=O)oc2ccccc21)NC(c1ccccc1)C1CC1,test_scaffolds
CCOC(=O)c1sc(NC(=O)Cc2c(C)nn(C)c2C)nc1C,test_scaffolds
Cc1ccc(-c2nc(C)sc2CC(=O)OCC(N)=O)cc1,test_scaffolds
O=C(Nc1cccc(-n2cnnn2)c1)c1ccc(Cn2cncn2)cc1,test_scaffolds
c1cnc2c(COc3ccc4c(c3)OCO4)cccc2c1,test_scaffolds
CC(C)C(NC(=O)Cn1cnc2ccccc2c1=O)c1ccccc1,test_scaffolds
CC(c1ccc(F)cc1)N(C)C(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
Nc1nc(N)nc(SCC=Cc2ccccc2)n1,test_scaffolds
CCOC(=O)c1[nH]c(C)c(C(=O)CSc2ncn[nH]2)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCCC(=O)N2CCCC2)c1C,test_scaffolds
O=C(CCc1ncc(-c2ccccc2Cl)o1)Nc1nccs1,test_scaffolds
CCc1nnc(NC(=O)CN2CCc3ccccc32)s1,test_scaffolds
CN(C)c1nc(N)nc(CSc2ncccc2Cl)n1,test_scaffolds
COc1ccc(F)cc1C(=O)COC(=O)Cc1c(C)noc1C,test_scaffolds
Cc1nc(COc2ccc(C(=O)OCC#N)cc2)no1,test_scaffolds
Cc1cc(NC(=O)CCn2c(=O)c(C#N)cn(C)c2=O)no1,test_scaffolds
CCCCc1nnc2sc(-c3cnccn3)nn12,test_scaffolds
CC(C)Cc1nnc2sc(-c3cnccn3)nn12,test_scaffolds
O=C(CCCc1nc2ccccc2c(=O)[nH]1)OCc1ccccc1,test_scaffolds
Cc1nc(C)c(C(=O)OCc2cccc3cccnc23)s1,test_scaffolds
CC(=O)Nc1ccc(OCC(=O)NC(c2cccs2)C(C)C)cc1,test_scaffolds
COc1ccc(Oc2cc(NC(=O)C3CCCO3)ccc2OC)cc1,test_scaffolds
Cn1c(COC(=O)C(C)(C)c2ccccc2)cc(=O)n(C)c1=O,test_scaffolds
N#Cc1ccc(CSc2nnnn2-c2ccccc2)c(F)c1,test_scaffolds
O=C(Nc1ccc(NC(=O)C2(c3ccccc3)CC2)cc1)C1CC1,test_scaffolds
c1ccc(-c2cc(CSc3nnnn3Cc3ccco3)no2)cc1,test_scaffolds
CC(Sc1nc(C(C)C)n[nH]1)C(=O)c1ccccc1,test_scaffolds
Cc1ccc(-c2cnc(CCC(=O)Nc3nccs3)o2)cc1,test_scaffolds
Cn1ncc2c(=O)n(CC(=O)Nc3nccs3)cnc21,test_scaffolds
O=C(CCc1ncc(-c2ccccc2)o1)Nc1nccs1,test_scaffolds
O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)Nc1nccs1,test_scaffolds
O=C(CCc1ncc(-c2ccc(F)cc2F)o1)Nc1nccs1,test_scaffolds
O=C(CCc1ncc(-c2ccccc2F)o1)Nc1nccs1,test_scaffolds
CC(C)NS(=O)(=O)c1ccc(C(=O)Oc2ccc(C#N)cc2)cc1,test_scaffolds
COc1ccccc1OC(=O)C1Cc2ccccc2S1,test_scaffolds
N#CCOC(=O)c1ccccc1NCc1ccco1,test_scaffolds
COc1ccc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)cc1,test_scaffolds
O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)Nc1ccon1,test_scaffolds
NC(=O)C(OC(=O)c1cc(=O)[nH]c2ccccc12)c1ccc(F)cc1,test_scaffolds
Cc1ccc(CNC(=O)Cn2cnc3cc(F)ccc3c2=O)cc1F,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)OCc1ccc(-n2cccn2)cc1,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2ncccn2)CC1=O,test_scaffolds
CCc1ccccc1N1CC(C(=O)N(C)c2ccccc2)CC1=O,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2ccc(F)cc2)CC1=O,test_scaffolds
CCc1ccccc1N1CC(C(=O)NCc2ccncc2)CC1=O,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2nc(C)cc(C)n2)CC1=O,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2cc(F)cc(F)c2)CC1=O,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3cccc(F)c3)CC2=O)c1,test_scaffolds
Cc1cccc(N2CC(C(=O)N(C)c3ccccc3)CC2=O)c1,test_scaffolds
Cc1cccc(N2CC(C(=O)NC3CCCCCC3)CC2=O)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)C1CC(=O)N(c2cccc(C)c2)C1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3nc(C)cc(C)n3)CC2=O)c1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)NCCCOC2CCCCC2)c1,test_scaffolds
Cc1cc(C)cc(N2CC(C(=O)Nc3ccccc3F)CC2=O)c1,test_scaffolds
Cc1cc(C)cc(N2CC(C(=O)Nc3ncccn3)CC2=O)c1,test_scaffolds
Cc1cc(C)cc(N2CC(C(=O)N(C)c3ccccc3)CC2=O)c1,test_scaffolds
CC(=O)Nc1cccc(C(=O)NCCCOC2CCCCC2)c1,test_scaffolds
Cc1cc(C)cc(N2CC(C(=O)Nc3ccc(C#N)cc3)CC2=O)c1,test_scaffolds
Cc1cc(C)cc(N2CC(C(=O)NCc3ccncc3)CC2=O)c1,test_scaffolds
Cc1cc(C)cc(N2CC(C(=O)Nc3nc(C)cc(C)n3)CC2=O)c1,test_scaffolds
COc1ccc(CC(=O)NCc2cccc(NS(C)(=O)=O)c2)cc1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2cccc(NS(C)(=O)=O)c2)c1,test_scaffolds
Cc1cc(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)no1,test_scaffolds
O=C(Nc1cccc(NC(=O)c2ccco2)c1)c1ccoc1,test_scaffolds
COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cn1,test_scaffolds
CS(=O)(=O)Nc1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
O=C(CSc1nnc(N2CCCCC2)n1C1CC1)NC1CCCC1,test_scaffolds
CC(C)n1nc(C(=O)Nc2cccc(C#N)c2)c2ccccc2c1=O,test_scaffolds
N#Cc1cccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)c1,test_scaffolds
COc1ccc(C)cc1N1CC(C(=O)Nc2cccc(C#N)c2)CC1=O,test_scaffolds
N#Cc1cccc(NC(=O)C2CC(=O)N(c3ccccc3Cl)C2)c1,test_scaffolds
N#Cc1cccc(NC(=O)CCOc2ccccc2F)c1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cccc(C#N)c1,test_scaffolds
N#Cc1cccc(NC(=O)CCNC(=O)c2cccs2)c1,test_scaffolds
N#Cc1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
N#Cc1cccc(NC(=O)CCCNC(=O)c2ccsc2)c1,test_scaffolds
O=C(Cc1ccc2c(c1)CCO2)Nc1ccc(F)cc1F,test_scaffolds
CC(NS(=O)(=O)c1ccccc1F)C(=O)Nc1cccc(C#N)c1,test_scaffolds
COc1ccc2cc(C(=O)Nc3cccc(C#N)c3)c(C)nc2c1,test_scaffolds
N#Cc1cccc(NC(=O)CCc2ccc3c(c2)OCCO3)c1,test_scaffolds
Cc1cccc2c(=O)n(CCC(=O)Nc3cccc(C#N)c3)cnc12,test_scaffolds
Cc1csc(NC(=O)CCc2ncc(-c3ccccc3)o2)n1,test_scaffolds
Cc1csc(NC(=O)CCc2ncc(-c3ccc(F)cc3F)o2)n1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)NCC2(c3ccccc3)CC2)c1,test_scaffolds
O=C(NCC1(c2ccccc2)CC1)c1cc2ccccc2[nH]c1=O,test_scaffolds
N#Cc1ccc(COc2ccc(-c3nnco3)cc2)c(F)c1,test_scaffolds
CCCn1c(O)nnc1SCc1cccc2cccnc12,test_scaffolds
CC1CC(C)CN(C(=O)C(C)Sc2nc(N)cc(N)n2)C1,test_scaffolds
CCC1CCCCN1C(=O)C(C)Sc1nc(N)cc(N)n1,test_scaffolds
CC1CCN(C(=O)C(C)Sc2nc(N)cc(N)n2)CC1,test_scaffolds
Nc1cc(N)nc(SCc2cn3cc(Cl)ccc3n2)n1,test_scaffolds
N#Cc1ccc(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c(F)c1,test_scaffolds
N#Cc1ccc(F)c(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1,test_scaffolds
CCOC(=O)c1ccc(OCc2cc(=O)n3c(C)csc3n2)cc1,test_scaffolds
COC(=O)c1cccc(OCc2cc(=O)n3c(C)csc3n2)c1,test_scaffolds
Cn1c(SCc2cccc3cccnc23)nnc1C(F)(F)F,test_scaffolds
COc1cc(C(C)=O)ccc1OCc1cc(=O)n2c(C)csc2n1,test_scaffolds
Cc1cccn2cc(Cn3cnc4c(cnn4C)c3=O)nc12,test_scaffolds
N#Cc1cnc(SCc2cccc3cccnc23)nc1N,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2C#N)c1C,test_scaffolds
Cc1c(C#N)c(NC(=O)Cn2ccnc2)n(C2CCCC2)c1C,test_scaffolds
NC(=O)C(OC(=O)COc1ccc2ccccc2c1)c1ccccc1,test_scaffolds
O=C(Cn1ccccc1=O)Nc1ccc(N2CCCC2=O)c(Cl)c1,test_scaffolds
CC(CC(=O)OCC1CC1(Cl)Cl)NC(=O)c1ccccc1,test_scaffolds
CCn1c(C)cc(C(=O)COC(=O)c2ccc[nH]c2=O)c1C,test_scaffolds
CCc1ccc2c(COC(=O)c3ccc[nH]c3=O)cc(=O)oc2c1,test_scaffolds
CC(OC(=O)c1ccc[nH]c1=O)C(=O)Nc1cccc2ccccc12,test_scaffolds
CC(Sc1nncn1-c1ccccc1)C(=O)NCC1CCCO1,test_scaffolds
CCSc1nnc(NC(=O)C2Cc3ccc(C)cc3S2)s1,test_scaffolds
Cc1ccc2c(c1)SC(C(=O)N1CCN(c3ncccn3)CC1)C2,test_scaffolds
CCCc1cc(=O)[nH]c(SC(C)C(=O)Nc2ccnn2C(C)C)n1,test_scaffolds
CCCc1cc(=O)[nH]c(SCc2cc(=O)n3ccsc3n2)n1,test_scaffolds
CCCc1cc(=O)[nH]c(SC(C)C(=O)N2CCOCC2)n1,test_scaffolds
CCCc1cc(=O)[nH]c(SCC(=O)N2CC(C)OC(C)C2)n1,test_scaffolds
COc1cc(C(=O)OCC2CC2(Cl)Cl)cc2c1OCCO2,test_scaffolds
COc1cc(NC(=O)CCC2CCCC2)ccc1N1CCCC1=O,test_scaffolds
COc1cc(NC(=O)Cn2ccccc2=O)ccc1N1CCCC1=O,test_scaffolds
O=C(NCC(F)(F)F)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CC1CN(C(=O)c2ccc(N3CCCC3=O)cc2)CCO1,test_scaffolds
CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCOC(C)C1)(C3)C2,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N2CCOC(C)C2)c1C,test_scaffolds
COc1cc(C(=O)N2CCOC(C)C2)ccc1OCc1ccccc1,test_scaffolds
Cn1cc(C#N)c(=O)n(CC(=O)c2ccc3c(c2)OCCO3)c1=O,test_scaffolds
O=C(COC(=O)c1cc(=O)[nH]c2ccccc12)c1ccc2c(c1)CCC2,test_scaffolds
O=C(OCc1cccc(F)c1)c1cc(=O)[nH]c2ccccc12,test_scaffolds
CN(CCC#N)C(=O)COC(=O)c1cc(O)nc2ccccc12,test_scaffolds
O=C(OCc1ccc(F)cc1)c1cc(=O)[nH]c2ccccc12,test_scaffolds
Cc1cccc(COC(=O)c2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
CCCc1n[nH]c(SC(C)c2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
CCn1cc(C(=O)OCC=Cc2ccccc2)c(=O)c2ccc(C)nc21,test_scaffolds
CC(Oc1ccc(F)cc1)C(=O)OCc1cc(=O)n(C)c(=O)n1C,test_scaffolds
CCc1nnc(NC(=O)Cc2ccc3c(c2)CCO3)s1,test_scaffolds
CCc1nnc(NC(=O)C2Cc3ccccc3S2)s1,test_scaffolds
CCc1nnc(NC(=O)COc2ccccc2C(C)CC)s1,test_scaffolds
Cc1cnc(C(=O)OCc2cn3cc(Cl)ccc3n2)cn1,test_scaffolds
CCN(C(=O)COC(=O)c1cnc(C)cn1)c1cccc2ccccc12,test_scaffolds
Cc1cc(NC(=O)c2n[nH]c3ccccc23)ccc1N1CCCC1=O,test_scaffolds
Cc1cccc(NC(=O)COC(=O)C2CC(=O)Nc3ccccc32)c1,test_scaffolds
O=C1CC(C(=O)OCc2nc3ccccc3s2)c2ccccc2N1,test_scaffolds
Cn1ncc2c(SCc3nccn3C(F)F)ncnc21,test_scaffolds
COc1cccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)c1,test_scaffolds
CC1CN(C(=O)Cc2nn(C)c(=O)c3ccccc23)CCO1,test_scaffolds
CC1CN(C(=O)c2cnn(Cc3ccccc3)c2)CCO1,test_scaffolds
Cc1cc(C)c2c(C)c(C(=O)N3CCOC(C)C3)sc2n1,test_scaffolds
Cc1ccccc1CCNC(=O)c1nccnc1N,test_scaffolds
Nc1nccnc1C(=O)NCCc1cccc(Cl)c1,test_scaffolds
O=c1c2cc(Cl)ccc2ncn1Cc1cc(=O)n2ccccc2n1,test_scaffolds
Nn1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCn2cncn2)cc1Cl,test_scaffolds
CCOc1ccc(C(=O)NCCc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
O=C(NCCc1cnn(-c2ccccc2)c1)c1ccc(F)cc1Cl,test_scaffolds
Cc1ccc(C(=O)NCCc2cnn(-c3ccccc3)c2)cc1F,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)NCCc1cn2ccccc2n1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCCc2cn3ccccc3n2)c1C,test_scaffolds
Cn1c(CSc2nnc(NC3CC3)s2)cc(=O)n(C)c1=O,test_scaffolds
CC1CCc2c(C(=O)N3CCN(c4cnccn4)CC3)csc2C1,test_scaffolds
O=C(CCC(=O)N1CCN(c2cnccn2)CC1)c1cccs1,test_scaffolds
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
O=C(CC1CC2CCC1C2)N1CCN(c2cnccn2)CC1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)N2CCN(c3cnccn3)CC2)s1,test_scaffolds
O=C(c1cnn(Cc2ccccc2)c1)N1CCN(c2cnccn2)CC1,test_scaffolds
O=C(c1n[nH]c2ccccc12)N1CCN(c2cnccn2)CC1,test_scaffolds
Cc1oc(-c2ccccc2)nc1C(=O)NCCc1nnc2ccccn12,test_scaffolds
O=C1COc2cc(C(=O)N3CCN(c4cnccn4)CC3)ccc2N1,test_scaffolds
Cc1ccc2c(c1)SC(C(=O)N1CCN(c3cnccn3)CC1)C2,test_scaffolds
O=C(NCCc1nnc2ccccn12)c1cc2ccccc2s1,test_scaffolds
O=C(NCCc1nnc2ccccn12)c1ccc2c(c1)CCCC2,test_scaffolds
O=C(NCc1ccc(NC(=O)c2ccco2)cc1)NC1CCCC1,test_scaffolds
O=C(CCOc1ccccc1F)Nc1ccc(F)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(NC(=O)c3ccoc3)CC2)cc1,test_scaffolds
COc1cccc(NC(=O)NCCn2c(C)nc3ccccc32)c1,test_scaffolds
NC(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1,test_scaffolds
COc1cccc(NC(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
COc1cccc(NC(=O)NC2CCSc3c(F)cccc32)c1,test_scaffolds
CS(=O)(=O)Nc1ccc(C(=O)NCCCc2ccccc2)cc1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1ccccc1F,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1ccccc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
Cc1ccc(C(=O)NCc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1cccc(OC(F)F)c1,test_scaffolds
Cc1ccc(C)c(C(=O)NCc2cnn(-c3ccccc3)c2)c1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1ccc(F)cc1F,test_scaffolds
Cc1ccccc1OCC(=O)NCc1cnn(-c2ccccc2)c1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1cc(F)c(F)cc1Cl,test_scaffolds
O=C(COc1ccccc1O)NCc1cnn(-c2ccccc2)c1,test_scaffolds
CCC(C)NC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,test_scaffolds
Cc1cccc(OCC(=O)NCc2cnn(-c3ccccc3)c2)c1,test_scaffolds
Cc1cc(C)cc(OCC(=O)NCc2cnn(-c3ccccc3)c2)c1,test_scaffolds
Cc1oc(-c2cccs2)nc1CSc1n[nH]c(N)n1,test_scaffolds
COc1cccc(NC(=O)Nn2cnc3ccccc32)c1,test_scaffolds
COc1cccc(NC(=O)Nc2ccc(N3CCCC3=O)c(C)c2)c1,test_scaffolds
Cc1cc(C)n(CCC(=O)OCC(=O)N2CCc3ccccc32)n1,test_scaffolds
COc1cccc(NC(=O)Nc2c(C)nn(C)c2C)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)Nc2ccccc2F)cc1OC,test_scaffolds
Cc1nnc(NC(=O)COc2cccc(C(F)(F)F)c2)s1,test_scaffolds
O=C(CCC(=O)c1ccccc1)NCc1cnn(-c2ccccc2)c1,test_scaffolds
O=C(Cc1ccc2c(c1)OCCO2)NCc1cnn(-c2ccccc2)c1,test_scaffolds
Cc1cccc(OCC(=O)NCc2cnn(-c3ccccc3)c2)c1C,test_scaffolds
O=C(NCCc1cccc2cccnc12)Nc1ccc2c(c1)OCO2,test_scaffolds
CN(C(=O)c1ccc(Cn2cncn2)cc1)C1CCCCC1,test_scaffolds
Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCC1CCCO1,test_scaffolds
O=C(COc1ccc(F)cc1)NCc1cnn(-c2ccccc2)c1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)NCc1cnn(-c2ccccc2)c1,test_scaffolds
COc1ccc(OC)c(C(=O)NCc2cnn(-c3ccccc3)c2)c1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1ccc(F)c(F)c1,test_scaffolds
NC(=O)Nc1cccc(C(=O)NCc2cnn(-c3ccccc3)c2)c1,test_scaffolds
CCOc1ccc(CC)cc1S(=O)(=O)N1CCCC1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c2ccccc12,test_scaffolds
CC(=O)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1,test_scaffolds
CC(=O)N1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1,test_scaffolds
Cc1nn(-c2ccccc2)c(N2CCc3ccccc3C2)c1CO,test_scaffolds
Nc1ccc2c(c1)OCC(=O)N2CC(=O)N1CCOCC1,test_scaffolds
CC1Oc2cc(N)ccc2N(CC(=O)N2CCOCC2)C1=O,test_scaffolds
CC1Oc2ccc(N)cc2N(CC(=O)N2CCOCC2)C1=O,test_scaffolds
Nc1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)CO2,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)OC(C(N)=O)c1ccc(F)cc1,test_scaffolds
Cc1cc(NC(=O)CSc2nnc(C)s2)n(C)n1,test_scaffolds
Cc1cc(NC(=O)CSc2nncs2)n(C)n1,test_scaffolds
CNc1snc(C)c1C(=O)NCc1cnn(-c2ccccc2)c1,test_scaffolds
Cc1ccn2cc(C(=O)N3CCCC3c3nc4ccccc4[nH]3)nc2c1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1ccc(-n2cncn2)cc1,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1ccc(F)cc1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)OCC1CCCO1,test_scaffolds
O=C(CCc1ccc2c(c1)OCCO2)Nc1ccc(F)cc1,test_scaffolds
CCN(CC)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,test_scaffolds
COc1cc(OC)c(NC(=O)Cn2c(C)csc2=O)cc1Cl,test_scaffolds
Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)Nc1nccs1,test_scaffolds
Cc1cnc(NC(=O)CCc2c(C)nc3c(c(C)nn3C)c2C)s1,test_scaffolds
CS(=O)(=O)Nc1cccc(CNc2ncccn2)c1,test_scaffolds
CC(NC(=O)NCCc1ccccc1)c1ccc2c(c1)OCO2,test_scaffolds
COc1ccnc(NCc2cccc(NS(C)(=O)=O)c2)n1,test_scaffolds
O=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc21,test_scaffolds
Cc1cc(C)n2nc(SCC(=O)Nc3nnc(C)s3)nc2n1,test_scaffolds
CC1CCCCC1NC(=O)c1ccc(Cn2cncn2)cc1,test_scaffolds
COc1ccccc1OC(=O)CCn1c(=O)oc2ccccc21,test_scaffolds
Cc1ccc(OC(=O)CCn2c(=O)oc3ccccc32)c(C)c1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3ccc4c(c3)OCO4)o2)on1,test_scaffolds
CCCS(=O)(=O)N1CCc2ccc(NC(=O)c3ccco3)cc2C1,test_scaffolds
COc1ccc(C(=O)NCc2cc(-c3ccc(F)cc3)on2)cc1,test_scaffolds
O=C(NCc1cc(-c2ccc(F)cc2)on1)c1ccccc1F,test_scaffolds
O=C(NCc1cc(-c2ccc(F)cc2)on1)c1cccc(F)c1,test_scaffolds
O=C(NCc1cc(-c2ccc(F)cc2)on1)c1ccc(F)cc1,test_scaffolds
O=C(COc1ccccc1F)NCc1cc(-c2ccc(F)cc2)on1,test_scaffolds
O=C(COc1ccc(F)cc1)NCc1cc(-c2ccc(F)cc2)on1,test_scaffolds
O=C(Cc1ccccc1)NCc1cc(-c2ccc(F)cc2)on1,test_scaffolds
COc1ccc(CC(=O)NCc2cc(-c3ccc(F)cc3)on2)cc1,test_scaffolds
COc1cccc(-c2cc(CNC(=O)c3ccccc3F)no2)c1,test_scaffolds
COc1cccc(-c2cc(CNC(=O)c3cccc(F)c3)no2)c1,test_scaffolds
COc1cccc(-c2cc(CNC(=O)c3ccc(F)cc3)no2)c1,test_scaffolds
COc1cccc(-c2cc(CNC(=O)c3c(F)cccc3F)no2)c1,test_scaffolds
COc1cccc(-c2cc(CNC(=O)c3ccc(F)c(F)c3)no2)c1,test_scaffolds
COc1cccc(-c2cc(CNC(=O)COc3ccccc3)no2)c1,test_scaffolds
COc1cccc(-c2cc(CNC(=O)Cc3ccccc3)no2)c1,test_scaffolds
COc1cccc(-c2cc(CNC(=O)Cc3ccc(F)cc3)no2)c1,test_scaffolds
COc1ccc(-c2cc(CNC(=O)Cc3ccc(F)cc3)no2)cc1,test_scaffolds
Cc1ccc(NC(=O)CC2CSc3nc(C(C)C)cc(=O)n32)cc1,test_scaffolds
CC(C)c1cc(=O)n2c(n1)SCC2CC(=O)Nc1cccc(F)c1,test_scaffolds
O=C(CC1CSc2nc3c(c(=O)n21)CCCC3)N1CCOCC1,test_scaffolds
Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3cccc(F)c3)ccc21,test_scaffolds
Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3cccc(O)c3)ccc21,test_scaffolds
Cn1c(=O)n(C)c2cc(S(=O)(=O)NCc3cccnc3)ccc21,test_scaffolds
Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3ccccc3F)ccc21,test_scaffolds
O=S(=O)(Nc1nc2ccccc2s1)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1cc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)n[nH]1,test_scaffolds
Cc1cccc(-n2nnnc2SCC(O)COc2ccccc2)c1,test_scaffolds
CC1CN(C(=O)CSc2nnnn2C)CC(C)O1,test_scaffolds
Cn1nnnc1SCc1ncc(-c2ccc(F)cc2)o1,test_scaffolds
Cc1ccc(CNC(=O)CSc2nnnn2C)cc1F,test_scaffolds
CC(Sc1nnnn1C)C(=O)NCc1ccc(F)cc1,test_scaffolds
CC(Sc1nnnn1C1CCCC1)C(=O)NC1CCCCC1,test_scaffolds
CCNC(=O)C(C)Sc1nnnn1C1CCCC1,test_scaffolds
COCCNC(=O)C(C)Sc1nnnn1C1CCCC1,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)COC(=O)Cc2cccs2)CC1,test_scaffolds
Nc1ccc(Cl)c(-c2nc3c(s2)CCC3)c1,test_scaffolds
Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)Nc1ccccc1,test_scaffolds
Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)Nc1ccccc1F,test_scaffolds
COc1cccc(NS(=O)(=O)c2cc3[nH]c(=O)[nH]c3cc2C)c1,test_scaffolds
Cc1ccc(C)c(NS(=O)(=O)c2cc3[nH]c(=O)[nH]c3cc2C)c1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2cc3[nH]c(=O)[nH]c3cc2C)c(C)c1,test_scaffolds
Cc1cc(C)cc(NS(=O)(=O)c2cc3[nH]c(=O)[nH]c3cc2C)c1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2cc3[nH]c(=O)[nH]c3cc2C)cc1C,test_scaffolds
Cc1ccccc1NS(=O)(=O)c1cc2[nH]c(=O)[nH]c2cc1C,test_scaffolds
Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)Nc1ccccc1Cl,test_scaffolds
Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)Nc1cccc(Cl)c1,test_scaffolds
Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)Nc1ccc(F)cc1,test_scaffolds
CCSc1nnc(NC(=O)C(C)Oc2ccccc2OC)s1,test_scaffolds
CCc1nnc(NC(=O)C(CC)Oc2ccc(OC)cc2)s1,test_scaffolds
CCSc1nnc(NC(=O)C(C)Oc2ccc(OC)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)C(C)Oc2cc(C)cc(C)c2)s1,test_scaffolds
CCc1nnc(NC(=O)C(CC)Oc2cc(C)cc(C)c2)s1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccccc1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(C)cc1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cccc(C)c1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccccc1C,test_scaffolds
COc1ccc(NC(=O)CCOc2ccccc2OC)cc1,test_scaffolds
COc1cccc(NC(=O)CCOc2ccccc2OC)c1,test_scaffolds
COc1ccccc1NC(=O)CCOc1ccccc1OC,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(Cl)cc1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cccc(F)c1,test_scaffolds
COc1ccc(Cl)c(NC(=O)CCOc2ccccc2OC)c1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cccc(C(C)=O)c1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(C(C)=O)cc1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(NC(C)=O)cc1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cccc(C)c1C,test_scaffolds
COc1ccccc1OCCC(=O)N(C)c1ccccc1,test_scaffolds
CCc1cccc(C)c1NC(=O)CCOc1ccccc1OC,test_scaffolds
COc1ccccc1OCCC(=O)Nc1c(C)cccc1C,test_scaffolds
COc1ccc(OCCC(=O)Nc2cccc(OC)c2)cc1,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccccc2OC)cc1,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccccc2F)cc1,test_scaffolds
COc1ccc(OCCC(=O)Nc2cccc(F)c2)cc1,test_scaffolds
COc1ccc(OCCC(=O)Nc2cccc(C(C)=O)c2)cc1,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccc(C(C)=O)cc2)cc1,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccc(NC(C)=O)cc2)cc1,test_scaffolds
COc1ccc(OCCC(=O)N(C)c2ccccc2)cc1,test_scaffolds
CCc1cccc(C)c1NC(=O)CCOc1ccc(OC)cc1,test_scaffolds
COc1ccc(OCCC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCOc2cc(C)cc(C)c2)cc1,test_scaffolds
Cc1cc(C)cc(OCCC(=O)N(C)c2ccccc2)c1,test_scaffolds
O=C(CO)Nc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
N#CCCN(C(=O)C1CCCCC1)c1ccccc1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccccc2O)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(Br)ccc2O)s1,test_scaffolds
COc1cc(C)c(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1OC,test_scaffolds
CCCc1ccc(NC(=O)Cn2cnc3ccsc3c2=O)cc1,test_scaffolds
CSc1ccc(NC(=O)Cn2cnc3ccsc3c2=O)cc1,test_scaffolds
O=C(Cn1cnc2ccsc2c1=O)Nc1cc(F)cc(F)c1,test_scaffolds
CCN(C(=O)Cn1cnc2ccsc2c1=O)c1ccccc1C,test_scaffolds
CC1CCC(NC(=O)c2ccc(Cn3cncn3)cc2)CC1,test_scaffolds
Cc1n[nH]c(SCC(=O)N2CCc3ccccc3C2)n1,test_scaffolds
Cc1n[nH]c(SCC(=O)c2ccc(OC(F)F)cc2)n1,test_scaffolds
Cc1n[nH]c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2sccc2C#N)n1,test_scaffolds
Cc1n[nH]c(SC(C)C(=O)N2CCc3ccccc3C2)n1,test_scaffolds
CCc1nnc(NC(=O)C(C)Oc2ccc(OC)cc2)s1,test_scaffolds
CN(CCOc1ccccc1)C(=O)CCc1nc2ccccc2[nH]1,test_scaffolds
O=C(NC1CC(=O)N(Cc2cccc(F)c2)C1)c1cccs1,test_scaffolds
CC(C)OCCNC(=O)C1CCC(=O)N(C2CCCC2)C1,test_scaffolds
CC1(C(=O)N2CCC(CCC(=O)NC3CC3)CC2)CCCCC1,test_scaffolds
Cc1cccc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3C2)n1,test_scaffolds
Cc1c[nH]c(CN(C)c2nncc(-c3cccc4ccccc34)n2)n1,test_scaffolds
Cc1cc(C)n(Cc2cc(C(=O)NCC3CCCCO3)n[nH]2)n1,test_scaffolds
Cc1cc(C)n(Cc2cc(C(=O)NCc3ccc(C)o3)n[nH]2)n1,test_scaffolds
O=C(NCCn1ncc2c(N3CCCC3)ncnc21)c1cccs1,test_scaffolds
O=C(NCc1nc2ccccc2n1Cc1ccccc1F)c1ccco1,test_scaffolds
O=C(NCc1nc2ccccc2n1Cc1ccc(F)cc1)c1ccco1,test_scaffolds
O=C(NCc1nc2ccccc2n1CCc1ccccc1)c1ccco1,test_scaffolds
CCc1nonc1NC(=O)C1COc2ccccc2O1,test_scaffolds
O=C(CCc1ccncc1)N1CCOC(Cc2ccccc2Cl)C1,test_scaffolds
Cc1ccc(CNC(=O)CSc2nnc(-c3ccco3)n2N)cc1,test_scaffolds
O=C1NCCCCC1Sc1n[nH]c(=O)n1Cc1ccccc1,test_scaffolds
N#CC1(NC(=O)CSc2nnc(-c3ccco3)n2N)CCCCC1,test_scaffolds
Cc1ccccc1NC(=O)C(C)Sc1nnc(-c2ccco2)n1N,test_scaffolds
CCN(C(=O)CSc1nnc(-c2ccco2)n1N)c1ccccc1,test_scaffolds
NC(=O)C(Sc1nnnn1-c1ccc(O)cc1)c1ccc(F)cc1,test_scaffolds
Cc1nnc(SCC(O)COc2ccc3ccccc3c2)s1,test_scaffolds
OC(COc1ccc2ccccc2c1)CSc1nncs1,test_scaffolds
Cn1ncc2c(SCC(=O)c3ccc4ccccc4c3)ncnc21,test_scaffolds
Cn1ncc2c(SCc3cn4ccccc4c3C#N)ncnc21,test_scaffolds
COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCOc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCCC1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)C1Cc2ccccc2O1,test_scaffolds
C=CCNC(=O)CSc1cnnn1-c1ccc2ccccc2c1,test_scaffolds
Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)NCC1CCCO1,test_scaffolds
Cc1ccccc1-c1nnn(CC(=O)Nc2nccs2)n1,test_scaffolds
CCc1nnc(NC(=O)c2nnn(-c3ccc(F)cc3)c2N)s1,test_scaffolds
COc1cc(-n2nnc(C(=O)NCc3ccco3)c2N)ccc1Cl,test_scaffolds
CCc1nnc(NC(=O)c2nnn(-c3ccc(C)cc3)c2N)s1,test_scaffolds
Cc1ccc(C)c(-n2nnc(C(=O)NCc3ccco3)c2N)c1,test_scaffolds
C=CCNC(=O)c1nnn(-c2ccccc2)c1-c1ccco1,test_scaffolds
CCCNC(=O)c1nnn(-c2ccc(Cl)cc2)c1-c1ccco1,test_scaffolds
O=C(NCc1ccccc1)c1cc2ccccc2c(=O)s1,test_scaffolds
O=c1[nH]c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2o1,test_scaffolds
Nc1c(C(=O)NC2CCCC2)cnn1-c1ccccc1,test_scaffolds
Cc1ccc(-n2ncc(C(=O)NC3CCCC3)c2N)cc1,test_scaffolds
Nc1c(C(=O)NC2CCCC2)cnn1-c1ccc(F)cc1,test_scaffolds
COC(=O)C(NC(=O)N1c2ccccc2N=C(O)C1C(C)C)C(C)C,test_scaffolds
Cc1cc(C)c2c(N)c(C(=O)N3CC(C)OC(C)C3)sc2n1,test_scaffolds
CCCOc1ccc(-n2nnc(C(=O)NCc3ccco3)c2C)cc1,test_scaffolds
O=C(Cn1nnc(-c2ccccc2Cl)n1)Nc1nccs1,test_scaffolds
Cc1ccnc(NC(=O)Cc2cc(-c3ccc(F)cc3)on2)c1,test_scaffolds
Cc1cccc(NC(=O)Cc2cc(-c3ccc(F)cc3)on2)n1,test_scaffolds
COc1ccc2nc(-c3ccc(NC(=O)C4CC4)cc3)cn2n1,test_scaffolds
O=C(NCCOc1ccc2nnc(-c3cccc(F)c3)n2n1)C1CC1,test_scaffolds
CCOC(=O)CNC(=O)Cn1cnc2c(nnn2C)c1=O,test_scaffolds
CCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CC(C)CC(C)C1,test_scaffolds
Cc1nc2ccc(Cl)cn2c(=O)c1NC(=O)NCc1ccccc1,test_scaffolds
Cc1nc2ccccn2c(=O)c1NC(=O)NCc1ccccc1,test_scaffolds
Cc1ccc2nc(C)c(NC(=O)NCc3ccccc3)c(=O)n2c1,test_scaffolds
CSc1ccc(CC(=O)Nc2nnc(Cc3cccs3)o2)cc1,test_scaffolds
CCOc1ccc(CC(=O)Nc2nnc(Cc3cccs3)o2)cc1,test_scaffolds
O=C(Nc1noc2ncccc12)C(c1ccccc1)c1ccccc1,test_scaffolds
CC(=O)N1CCc2c(sc(NC(=O)c3ccnn3C)c2C(N)=O)C1,test_scaffolds
Cn1nccc1C(=O)Nc1nnc(-c2ccco2)o1,test_scaffolds
COc1ccc(NC(=O)c2ccnn2C)c2ccccc12,test_scaffolds
Cn1ccc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)n1,test_scaffolds
Cc1cccc2sc(N3CCN(C(=O)c4ccn(C)n4)CC3)nc12,test_scaffolds
Cn1ccnc1N1CCN(C(=O)Cc2cccs2)CC1,test_scaffolds
CCn1ccnc1N1CCN(C(=O)Cc2cccs2)CC1,test_scaffolds
O=C(C1CC1)N1CCN(c2nccn2-c2ccccc2F)CC1,test_scaffolds
O=C(C1CC1)N1CCN(c2nccn2-c2cccc(Cl)c2)CC1,test_scaffolds
O=C(CCCn1nc(-c2ccco2)ccc1=O)NCc1cccs1,test_scaffolds
Cc1nnc(-c2cn(CC(=O)N3CCOCC3)c3ccccc23)o1,test_scaffolds
CCn1nccc1C(=O)Nc1ccc(OC)c2ccccc12,test_scaffolds
CCOC(=O)c1csc(NC(=O)c2cc(C)nn2CC)n1,test_scaffolds
CC(=O)Nc1ccc(SCc2cccnc2)nn1,test_scaffolds
CCC(=O)Nc1ccc(SCc2ccncc2)nn1,test_scaffolds
Cc1ccnc(Nc2ccc(NCCNC(=O)c3ccco3)nn2)c1,test_scaffolds
O=C(c1ccc(O)nc1)N1CCCC(CO)(Cc2ccccc2F)C1,test_scaffolds
Cc1ccnc(NC(=O)c2cc3ccccc3[nH]c2=O)c1,test_scaffolds
Cc1n[nH]c(SC(C)c2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
C=CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(OC)cc1,test_scaffolds
COC(=O)CCNC(=O)C1CCC(=O)N(C2CCCC2)C1,test_scaffolds
Cc1n[nH]c(SCC(=O)c2cc(C)n(C(C)C)c2C)n1,test_scaffolds
COc1ccc(C(=O)CSc2nc(C)n[nH]2)cc1Br,test_scaffolds
Cc1cc(C)c(C(=O)N2CCOC(Cc3ccc(F)cc3)C2)o1,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)n[nH]1)CC2,test_scaffolds
O=C(CCc1nc2ccccc2[nH]1)NCCOc1ccc(Cl)cc1,test_scaffolds
Cc1n[nH]c(SCc2cn(-c3ccccc3)nc2-c2ccccc2)n1,test_scaffolds
Cc1n[nH]c(SCC(=O)c2ccc(N3CCCC3=O)cc2)n1,test_scaffolds
COc1cc(CNC(=O)C2CCCO2)ccc1OCc1ccccc1,test_scaffolds
CCOC(=O)c1sc(NC(=O)CSc2nc(C)n[nH]2)cc1C,test_scaffolds
COc1cc(OC)nc(NC(=O)CSc2nc(C)n[nH]2)n1,test_scaffolds
CCOC(=O)c1[nH]c(C)c(C(=O)CSc2nc(C)n[nH]2)c1C,test_scaffolds
CC(=O)NCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1,test_scaffolds
CN(C)c1ncc2c(n1)CCCC2NC(=O)CCOc1ccccc1,test_scaffolds
CC(C)C(=O)Nc1ccc(NC(=O)c2cc(O)nc3ccccc23)cc1,test_scaffolds
CCc1n[nH]c(SCC(=O)c2ccc(NC(=O)C(C)C)cc2)n1,test_scaffolds
C=CCCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1cccc(F)c1,test_scaffolds
CC(C)C(=O)Nc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
O=C(CSc1nncn1C1CC1)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
CC(Sc1nncn1C(C)C)C(=O)NCCc1ccc(F)cc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)OCc1ccc(C#N)cc1,test_scaffolds
CC(C)n1cnnc1SCC(=O)NCCC1=CCCCC1,test_scaffolds
CN(CCc1cnn(C)c1)c1nc2nonc2nc1NC1CCCC1,test_scaffolds
O=C(CSc1nncn1C1CC1)c1c[nH]c2ccccc12,test_scaffolds
O=C(CSc1nncn1C1CC1)c1ccc2c(c1)OCO2,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)OCc1ccc(C(N)=O)cc1,test_scaffolds
CCOc1ccc(CC(=O)Nc2ccc3c(c2)OCCCO3)cc1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3c(c2)OCCCO3)cc1,test_scaffolds
COc1nc2cc(Br)ccc2cc1C#N,test_scaffolds
COc1nc2ccc(Br)cc2cc1C#N,test_scaffolds
COc1cc2nc(OC)c(C#N)cc2c(OC)c1OC,test_scaffolds
CCOc1nc2cc(OC)c(OC)cc2cc1C#N,test_scaffolds
CCOc1nc2cc(Br)ccc2cc1C#N,test_scaffolds
CCOc1nc2ccc(Br)cc2cc1C#N,test_scaffolds
CCOc1nc2ccc(OC(C)C)cc2cc1C#N,test_scaffolds
CCOc1nc2cc(OC)c(OC)c(OC)c2cc1C#N,test_scaffolds
CCOc1nc2cc(Cl)c(OC)cc2cc1C#N,test_scaffolds
CCOc1nc2c(OC)ccc(OC)c2cc1C#N,test_scaffolds
CCOc1nc2c(OC)cc(OC)cc2cc1C#N,test_scaffolds
Nc1cccc2c1CN(c1cccc3cccnc13)C2,test_scaffolds
Nc1ccc2c(c1)CN(c1cccc3cccnc13)C2,test_scaffolds
COC(=O)Cc1cc(Cl)c2c(C(=O)OC)ccc(N(C)C)c2n1,test_scaffolds
COC(=O)c1ccc(N(C)C)c2nc(C)cc(Cl)c12,test_scaffolds
COC(=O)c1ccc(N(C)C)c2nc(C)cc(O)c12,test_scaffolds
Cn1c(N)c(-c2ccccc2F)c(=O)c2ccccc21,test_scaffolds
CC(CO)(Cc1ccc2c(c1)OCO2)c1cccs1,test_scaffolds
CC(CO)(Cc1cccs1)c1ccc2c(c1)OCO2,test_scaffolds
OCC(Cc1ccc2c(c1)OCO2)c1cccs1,test_scaffolds
OCC(Cc1cccs1)c1ccc2c(c1)OCO2,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)cc1N,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCCC2)cc1N,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC2)cc(N)c1C,test_scaffolds
Cc1cc(N)c(C)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N2CCCC2)c(C)c1N,test_scaffolds
CCc1ccc(S(=O)(=O)N2CCCC2)cc1N,test_scaffolds
COc1c(C)cc(S(=O)(=O)N2CCCC2)cc1N,test_scaffolds
COc1c(N)cc(C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
COc1cc(S(=O)(=O)N2CCCC2)cc(N)c1OC,test_scaffolds
COc1cc(N)c(OC)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COc1c(S(=O)(=O)N2CCCC2)cc(C)c(C)c1N,test_scaffolds
COc1c(C)cc(S(=O)(=O)N2CCCC2)c(C)c1N,test_scaffolds
COc1cc(C)c(S(=O)(=O)N2CCCC2)c(C)c1N,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1N,test_scaffolds
Nc1cc(S(=O)(=O)N2CCOCC2)cc2c1CCCC2,test_scaffolds
Nc1cc(S(=O)(=O)NC2CC2)cc2c1CCCC2,test_scaffolds
Nc1cc(S(=O)(=O)NC2CCCC2)cc2oc(=O)[nH]c12,test_scaffolds
CCn1ccc(C(=O)Nc2ccc3nc(C)sc3c2)n1,test_scaffolds
CCn1ccc(C(=O)Nc2ccc3nc(SC)sc3c2)n1,test_scaffolds
CCn1ccc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)n1,test_scaffolds
CCn1ccc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)n1,test_scaffolds
CCC(NC(=O)Cc1ccc(NC(C)=O)cc1)c1ccc(Cl)cc1,test_scaffolds
CC(=O)Nc1ccc(SCC(=O)N2CCc3ccccc32)nn1,test_scaffolds
CC(=O)Nc1ccc(SCC(=O)Nc2cc(C)on2)nn1,test_scaffolds
CCC(=O)Nc1ccc(SCC(=O)N2CCc3ccccc32)nn1,test_scaffolds
CCC(=O)Nc1ccc(SCC(=O)Nc2cc(C)on2)nn1,test_scaffolds
CCC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(Cl)cc1,test_scaffolds
Cc1cc(NC(=O)CCC2CCCC2)ccc1N1CCCC1=O,test_scaffolds
Nc1nccnc1C(=O)NCc1ccccc1Cn1cccn1,test_scaffolds
O=C(NCCn1nc(-c2cccnc2)ccc1=O)c1ccccc1F,test_scaffolds
O=C(NCCn1nc(-c2cccnc2)ccc1=O)c1ccccc1,test_scaffolds
Cc1cccc(C(=O)NCCn2nc(-c3cccnc3)ccc2=O)c1,test_scaffolds
Cc1ccccc1C(=O)NCCn1nc(-c2ccncc2)ccc1=O,test_scaffolds
O=C(NCCn1nc(-c2ccncc2)ccc1=O)c1ccc(F)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)NCCn2nc(-c3ccncc3)ccc2=O)c1,test_scaffolds
O=C(NCCn1nc(-c2ccncc2)ccc1=O)Nc1ccccc1,test_scaffolds
Cc1cc(NC(=O)CCc2c(C)noc2C)ccc1N1CCCC1=O,test_scaffolds
CC(C)C(=O)NCCCn1nc(-c2ccncc2)ccc1=O,test_scaffolds
O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccccc1,test_scaffolds
CN(C)S(=O)(=O)NCCCn1nc(-c2ccncc2)ccc1=O,test_scaffolds
NC(=O)C(Oc1ccc(-c2nnco2)cc1)c1ccc(F)cc1,test_scaffolds
COC(=O)c1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1,test_scaffolds
O=C(NCC1(c2ccccc2)CC1)c1cc(F)cc(F)c1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)NCC1(c2ccccc2)CC1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1,test_scaffolds
O=C(NCC1(c2ccccc2)CC1)c1ccc(F)cc1,test_scaffolds
COc1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1,test_scaffolds
COc1cc(C(=O)NCC2(c3ccccc3)CC2)cc(OC)c1OC,test_scaffolds
N#Cc1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)NCC2(c3ccccc3)CC2)c1,test_scaffolds
CN(C)c1cccc(C(=O)NCC2(c3ccccc3)CC2)c1,test_scaffolds
CN(C)c1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1,test_scaffolds
O=C(NCC1(c2ccccc2)CC1)c1cc2ccccc2oc1=O,test_scaffolds
CC(=O)Nc1cccc(C(=O)NCC2(c3ccccc3)CC2)c1,test_scaffolds
NC(=O)c1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1,test_scaffolds
CCOC(=O)Nc1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1,test_scaffolds
Cc1nc(-c2ccccn2)sc1C(=O)NCC1(c2ccccc2)CC1,test_scaffolds
O=C(NCC1(c2ccccc2)CC1)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
Cc1ccc(S(N)(=O)=O)cc1C(=O)NCC1(c2ccccc2)CC1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1,test_scaffolds
O=C1COc2cc(C(=O)NCC3(c4ccccc4)CC3)ccc2N1,test_scaffolds
CC1CC1C(=O)Nc1nc2cc3c(cc2s1)OCCO3,test_scaffolds
CNc1snc(C)c1C(=O)OCC(=O)Nc1oc(C)c(C)c1C#N,test_scaffolds
COc1ccc(CC(=O)NCCCc2nc3ccccc3[nH]2)cc1,test_scaffolds
CNC(=O)COC(=O)c1ccc(OCc2noc(C)n2)cc1,test_scaffolds
O=C(NC1CC(=O)N(Cc2ccccc2Cl)C1)c1cccs1,test_scaffolds
c1cnc(N2CCc3onc(-c4ccc5c(c4)OCO5)c3C2)nc1,test_scaffolds
CCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCN2,test_scaffolds
CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCN2,test_scaffolds
O=S(=O)(c1ccc2c(c1)CCN2)N1CCCc2ccccc21,test_scaffolds
Cc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1N,test_scaffolds
COc1ccc(N)cc1S(=O)(=O)N1CCCC1,test_scaffolds
COc1ccc(N)cc1S(=O)(=O)N1CCc2ccccc21,test_scaffolds
O=C(Cc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCCO2,test_scaffolds
O=C(Nc1ccc2c(c1)OCCCO2)c1ccc2[nH]cnc2c1,test_scaffolds
O=C(CCn1cccn1)N1CCCC(CCc2ccccc2F)C1,test_scaffolds
O=C(c1ccccn1)N1CCOC(CC2CCCCC2)C1,test_scaffolds
NC(=O)C1CCCN(C(=O)c2cn(CC=Cc3ccccc3)nn2)C1,test_scaffolds
C=CCNc1nc2nonc2nc1NC1CCCC1,test_scaffolds
CC(NC(=O)c1cnc2c(cnn2C(C)C)c1)c1ccccc1,test_scaffolds
CC(C)n1ncc2cc(C(=O)NCc3ccccc3)cnc21,test_scaffolds
COCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1,test_scaffolds
CCNc1nnc(SCCc2ccccn2)s1,test_scaffolds
COC(=O)Cc1cc(Cl)c2cc(OC)ccc2n1,test_scaffolds
COC(=O)Cc1cc(Cl)c2cc(N(C)C)ccc2n1,test_scaffolds
COC(=O)Cc1cc(Cl)c2cccc(F)c2n1,test_scaffolds
COC(=O)Cc1cc(Cl)c2cc(F)ccc2n1,test_scaffolds
COC(=O)Cc1cc(Cl)c2cccc(OC)c2n1,test_scaffolds
COC(=O)Cc1cc(Cl)c2ccc(OC)cc2n1,test_scaffolds
COC(=O)Cc1cc(Cl)c2c(OC)ccc(OC)c2n1,test_scaffolds
COC(=O)Cc1cc(Cl)c2cc(OC)cc(OC)c2n1,test_scaffolds
COC(=O)Cc1cc(Cl)c2cc(F)c(F)c(F)c2n1,test_scaffolds
COc1ccc(-c2c(O)c3ccc(O)cc3oc2=O)cc1OC,test_scaffolds
COc1ccc(-c2c(O)c3ccc(O)cc3oc2=O)cc1,test_scaffolds
COc1ccccc1-c1c(O)c2ccc(O)cc2oc1=O,test_scaffolds
CCOC(=O)Cc1csc(NC(=O)C2CCCC2)n1,test_scaffolds
COc1cccc2cc(-c3ccc(O)cc3)c(=O)oc12,test_scaffolds
COc1ccc2oc(=O)c(-c3ccc(O)cc3)cc2c1,test_scaffolds
O=c1oc2cc(O)ccc2cc1-c1cc(F)cc(F)c1,test_scaffolds
O=C(Cn1cnnn1)N1CCCC(CCc2c(F)cccc2F)C1,test_scaffolds
Cc1nc2sc(C)c(C)n2c(=O)c1NC(=O)c1cccnc1,test_scaffolds
C=CCNC(=O)c1cc2cc(Cl)ccc2nc1C,test_scaffolds
C=CCNC(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
CNC(=O)CSc1nnc(N2CCOCC2)n1C1CC1,test_scaffolds
C=CCNC(=O)CSc1nnc(N2CCOCC2)n1C1CC1,test_scaffolds
O=C(NCC(=O)N1CCc2ccccc21)Nc1ccccc1,test_scaffolds
CC(C)n1ncc2cc(C(=O)NCc3ccccc3Cl)cnc21,test_scaffolds
Cc1nnsc1C(=O)NC1CC(=O)N(C2Cc3ccccc3C2)C1,test_scaffolds
COc1ccc(CNC(=O)c2cnc3c(cnn3C(C)C)c2)cc1,test_scaffolds
O=C(NC1CCCc2nc(N3CCC(CO)CC3)ncc21)C1CC1,test_scaffolds
COc1ccccc1CNC(=O)c1cnc2c(cnn2C(C)C)c1,test_scaffolds
CC(C)n1ncc2cc(C(=O)NCCc3ccc(F)cc3)cnc21,test_scaffolds
CC(=O)N1CCN(C(=O)c2ccc(=O)n(C)n2)CC1,test_scaffolds
Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1=O,test_scaffolds
Cn1nc(C(=O)N2CCC(C(N)=O)CC2)ccc1=O,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2ccc(=O)n(CC)n2)CC1,test_scaffolds
CCn1nc(C(=O)N2CCc3ccccc3C2)ccc1=O,test_scaffolds
CCn1nc(C(=O)Nc2ncccc2C)ccc1=O,test_scaffolds
CCn1nc(C(=O)Nc2cccc(C)n2)ccc1=O,test_scaffolds
CCn1nc(C(=O)N2CCN(C(C)=O)CC2)ccc1=O,test_scaffolds
CCn1nc(C(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1=O,test_scaffolds
CCn1nc(C(=O)N2CCC(C(N)=O)CC2)ccc1=O,test_scaffolds
O=C(NCc1ccccn1)c1ccc(=O)n(Cc2ccccc2)n1,test_scaffolds
O=C(Nc1ccccn1)c1ccc(=O)n(Cc2ccccc2)n1,test_scaffolds
Cc1cccnc1NC(=O)c1ccc(=O)n(Cc2ccccc2)n1,test_scaffolds
Cc1cccc(NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)n1,test_scaffolds
Cc1csc(NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)n1,test_scaffolds
O=C(NCc1ccccn1)c1ccc(=O)n(Cc2cccc(F)c2)n1,test_scaffolds
O=C(Nc1ccccn1)c1ccc(=O)n(Cc2cccc(F)c2)n1,test_scaffolds
Cc1cccnc1NC(=O)c1ccc(=O)n(Cc2cccc(F)c2)n1,test_scaffolds
Cc1cccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)n1,test_scaffolds
O=C(Nc1nccs1)c1ccc(=O)n(Cc2cccc(F)c2)n1,test_scaffolds
Cc1csc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)n1,test_scaffolds
CCCCn1nc(C(=O)N2CCc3ccccc3C2)ccc1=O,test_scaffolds
CCCCn1nc(C(=O)Nc2ccccn2)ccc1=O,test_scaffolds
CCCCn1nc(C(=O)Nc2ncccc2C)ccc1=O,test_scaffolds
CCCCn1nc(C(=O)Nc2cccc(C)n2)ccc1=O,test_scaffolds
CCCCn1nc(C(=O)N2CCN(C(C)=O)CC2)ccc1=O,test_scaffolds
CCCn1nc(C(=O)N2CCc3ccccc3C2)ccc1=O,test_scaffolds
CCCn1nc(C(=O)N2CCC(C(N)=O)CC2)ccc1=O,test_scaffolds
Cc1ccc(Cn2nc(C(=O)NCc3ccccn3)ccc2=O)cc1,test_scaffolds
Cc1ccc(Cn2nc(C(=O)Nc3ccccn3)ccc2=O)cc1,test_scaffolds
Cc1ccc(Cn2nc(C(=O)Nc3ncccc3C)ccc2=O)cc1,test_scaffolds
Cc1ccc(Cn2nc(C(=O)Nc3cccc(C)n3)ccc2=O)cc1,test_scaffolds
Cc1ccc(Cn2nc(C(=O)Nc3nccs3)ccc2=O)cc1,test_scaffolds
Cc1ccc(Cn2nc(C(=O)Nc3nc(C)cs3)ccc2=O)cc1,test_scaffolds
COCC(=O)NCC1Cc2cc(C)cc(-c3ccccn3)c2O1,test_scaffolds
COc1ccc(CC2(CCC(=O)NC3CC3)CCC(=O)N2)c(F)c1,test_scaffolds
COCCC(=O)NCC1Cc2cccc(-c3ncccc3C)c2O1,test_scaffolds
COc1ccc2c(C)nc(N3CCCC(C(=O)NC4CC4)C3)nc2c1,test_scaffolds
Cc1ccc(-c2cccc3c2OC(CNC(=O)CC2CC2)C3)nc1,test_scaffolds
CN1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CCC1=O,test_scaffolds
C=CCC(=O)NCC1Cc2cc(-c3ccc(C)cn3)ccc2O1,test_scaffolds
CC(=O)Nc1ccc(SCCCC(=O)Nc2cc(C)no2)nn1,test_scaffolds
COc1ccc(OCCOc2c(C#N)cccc2OC)cc1,test_scaffolds
COc1ccc(OCCOc2cc(C#N)ccc2OC)cc1,test_scaffolds
COc1ccc(OCCOc2cc(OC)ccc2C#N)cc1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC2)cc(N)c1F,test_scaffolds
COc1c(N)cc(S(=O)(=O)N2CCCC2)cc1Cl,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC2)cc(N)c1Cl,test_scaffolds
O=S(=O)(NCCCO)c1cccc2cccnc12,test_scaffolds
CC1Cc2ccccc2N1S(=O)(=O)c1ccc(N)cc1,test_scaffolds
COc1ccc2nc(NC(=O)c3cnn(C)c3C)sc2c1,test_scaffolds
Cc1c(C(=O)Nc2nc3ccccc3s2)cnn1C,test_scaffolds
O=C(c1coc(COc2ccccc2)n1)N1CCCC(O)C1,test_scaffolds
CCCCc1nc2cc(C(=O)NCc3cc(C)n(C)n3)ccc2o1,test_scaffolds
Cc1cccc(C(=O)NC2CC(=O)N(CCc3ccc(F)cc3)C2)n1,test_scaffolds
Clc1ccc(-c2cnnc(N3CCCC3c3nccs3)n2)cc1,test_scaffolds
CSc1ccccc1N1C(=O)CN(C(=O)c2ccccc2)CC1C,test_scaffolds
COc1cccc(CCNC(=O)C2CCC(=O)N(C3CC3)C2)c1OC,test_scaffolds
COCCc1nc2ccc(C(=O)NCc3cnc(C)cn3)cc2o1,test_scaffolds
COc1cccc(OCc2nc(C(=O)N3CCCCC3C)co2)c1,test_scaffolds
O=C(NCc1cc(-c2ccccc2)on1)C1CCC(=O)N(C2CC2)C1,test_scaffolds
CCC(=O)NC1CCCc2nc(-c3cccnc3)ncc21,test_scaffolds
O=C(CC(c1cccc(O)c1)c1ccccc1O)NC1CCC1,test_scaffolds
CN(C)S(=O)(=O)NC1CC(=O)N(CC2CCCCC2)C1,test_scaffolds
COCC1CCCN(c2nc3nonc3nc2NC2CCCC2)C1,test_scaffolds
COc1cccc(-c2cnnc(N(C)Cc3ccsc3)n2)c1,test_scaffolds
OCC1CCN(c2nc3nonc3nc2NC2CCCC2)CC1,test_scaffolds
COc1ccccc1Oc1ncccc1CNC(=O)C1CCOCC1,test_scaffolds
CC1CCN(C(=O)c2coc(COc3ccc(F)cc3)n2)CC1,test_scaffolds
O=C(c1cccnc1)N1CCCC(Nc2ccc(F)cc2)C1,test_scaffolds
Cc1ccc(-c2cnnc(N(C)Cc3cnc4ccccn34)n2)o1,test_scaffolds
CN(C)c1ncc2c(n1)CCCC2NC(=O)c1cn2cccnc2n1,test_scaffolds
O=C(NCc1cccnc1-n1ccnc1)c1ncoc1C1CC1,test_scaffolds
Cc1nc2ccccc2n1Cc1cc(C(=O)NCC(F)(F)F)no1,test_scaffolds
O=C(c1n[nH]c2c1CCC2)N1CCOC(Cc2ccc(F)cc2)C1,test_scaffolds
Cc1nc2ccccc2n1Cc1cc(C(=O)NC(C)C)no1,test_scaffolds
c1cncc(CNc2nc3nonc3nc2NCc2cccs2)c1,test_scaffolds
O=C(NCC1CC1)c1coc(COc2ccc3ncccc3c2)n1,test_scaffolds
COc1cccc(OCCOc2ccccc2C#N)c1,test_scaffolds
COc1ccc(C#N)cc1OCCOc1ccccc1,test_scaffolds
COc1cccc(OCCOc2ccc(C#N)cc2)c1,test_scaffolds
COc1ccc(OCCOc2cccc(C#N)c2)cc1,test_scaffolds
CCOc1ccccc1OCCOc1ccc(C#N)cc1,test_scaffolds
COc1cc(C#N)ccc1OCCOc1cccc(C)c1,test_scaffolds
CCOc1ccccc1OCCOc1ccccc1C#N,test_scaffolds
COc1cc(C#N)ccc1OCCOc1ccc(F)cc1,test_scaffolds
COc1ccc(C#N)cc1OCCOc1cccc(C)c1,test_scaffolds
O=C(CCc1csc(NC(=O)c2ccc(F)cc2)n1)NC1CC1,test_scaffolds
O=C(CCc1csc(NC(=O)c2ccc(Cl)cc2)n1)NC1CC1,test_scaffolds
CCc1cc(CNC(=O)c2cn(Cc3ccc(F)cc3)nn2)on1,test_scaffolds
O=C(Nc1cccs1)NC1CC(=O)N(C2CCCCCC2)C1,test_scaffolds
COc1cccc(CC2CN(C(=O)c3oc(C)cc3C)CCO2)c1,test_scaffolds
CCN(CCn1cccn1)C(=O)c1cn(Cc2ccccc2F)nn1,test_scaffolds
COCc1ccc(C(=O)N2CCOC(Cc3cccc(OC)c3)C2)o1,test_scaffolds
CSc1ncccc1C(=O)NC1CC(=O)N(CC2CCCCC2)C1,test_scaffolds
CC(C)OCCCNC(=O)C1CCC(=O)N(C2CCCC2)C1,test_scaffolds
COc1ccc(OCc2nc(C(=O)NC3CC3)co2)cc1,test_scaffolds
CCS(=O)(=O)NC1CC(=O)N(CC2CCCCC2)C1,test_scaffolds
O=C(CC1=CCCCC1)NC1CCCN(c2ncccn2)C1,test_scaffolds
C1CCC(Nc2nc3nonc3nc2N2CCOCC2)C1,test_scaffolds
COCC1CCCCN1C(=O)c1coc(COc2ccc(F)cc2)n1,test_scaffolds
COc1ccccc1CCNC(=O)C1CCC(=O)N(C2CC2)C1,test_scaffolds
Cc1ccoc1C(=O)NC1CC(=O)N(C2CCCCCC2)C1,test_scaffolds
CC(C)CCCC1CN(S(=O)(=O)N2CCOCC2)CCO1,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1,test_scaffolds
Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,test_scaffolds
Nc1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1,test_scaffolds
Nc1ccc2c(c1)CCN2S(=O)(=O)c1ccc(F)cc1,test_scaffolds
Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC2,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCc3ccc(N)cc32)cc1,test_scaffolds
Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC2,test_scaffolds
Nc1ccc2nc(C(F)(F)F)n(C3CC3)c(=O)c2c1,test_scaffolds
Cc1nn(-c2ccccc2)c(N2CCc3ccccc3C2)c1N,test_scaffolds
CC(=O)Oc1ccc2c(Cc3ccccc3)noc2c1,test_scaffolds
COc1ccccc1Cc1noc2cc(OC(C)=O)ccc12,test_scaffolds
O=c1cccnn1CCNS(=O)(=O)c1ccc2ccccc2c1,test_scaffolds
O=C(NCCc1ccccc1)c1cc(=O)c(OCc2ccccc2)co1,test_scaffolds
O=C(Oc1ccc(C=Cc2ccncc2)cc1)C1CC1,test_scaffolds
COc1cc(C=Cc2ccncc2)ccc1OC(=O)C1CC1,test_scaffolds
CC(C)NC(=O)c1ccc(CSc2ccccc2)o1,test_scaffolds
CCOc1c(OC)cccc1C1CC(=O)Oc2cc(O)ccc21,test_scaffolds
COc1ccccc1OCCOc1ccc(C#N)cc1,test_scaffolds
COc1cccc(OCCOc2cccc(C#N)c2)c1,test_scaffolds
O=C1CC(c2cc(Cl)ccc2O)c2ccc(O)cc2O1,test_scaffolds
COc1cc(C#N)ccc1OCCOc1ccc(C)cc1,test_scaffolds
COc1cccc(C#N)c1OCCOc1ccc(F)cc1,test_scaffolds
COc1ccc(C#N)cc1OCCOc1ccc(C)cc1,test_scaffolds
CCCOc1ccc(C2CC(=O)Oc3cc(O)ccc32)cc1,test_scaffolds
COc1ccc(C2CC(=O)Oc3cc(O)ccc32)c(O)c1,test_scaffolds
COc1ccc(Cl)cc1C1CC(=O)Oc2cc(O)ccc21,test_scaffolds
COc1ccccc1OCCOc1ccc(C#N)cc1OC,test_scaffolds
COc1ccccc1OCCOc1c(C#N)cccc1OC,test_scaffolds
COc1cccc(-c2cc3ccc(O)cc3oc2=O)c1,test_scaffolds
CC(=O)Nc1ccc2oc(=O)c(-c3ccccc3)c(C)c2c1,test_scaffolds
CC(=O)Nc1ccc2c(C)c(-c3ccccc3)c(=O)oc2c1,test_scaffolds
NC(=O)C1CCN(C(=O)Cc2csc(-c3ccccc3F)n2)CC1,test_scaffolds
Cc1nc(-n2cccc2)sc1C(=O)Nc1cccnc1,test_scaffolds
O=C(Nc1ccc2oc(=O)ccc2c1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccc(O)cc2)CC1=O,test_scaffolds
COc1ccc(CNC(=O)c2nc(-n3cccc3)sc2C)cc1,test_scaffolds
COc1ccc(NC(=O)c2c(C)oc3ccc(OC)cc23)cc1,test_scaffolds
COc1ccc2oc(C)c(C(=O)Nc3ccccc3OC)c2c1,test_scaffolds
COc1ccc2oc(C)c(C(=O)Nc3c(C)cccc3C)c2c1,test_scaffolds
COc1cccc2cc(-c3ccc(OC(C)=O)cc3)c(=O)oc12,test_scaffolds
O=C(Cn1ccc2ccc(F)cc21)NCCc1c[nH]c2ccccc12,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CCn1cnc2ccccc2c1=O,test_scaffolds
CC(C)c1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
COc1ccc(-c2cc3cccc(OC)c3oc2=O)cc1OC,test_scaffolds
CCCc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
CCCc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
COCC(=O)N1CCC2C(CCCN2C(=O)CCC2CCCC2)C1,test_scaffolds
Cn1cc(CCNc2nc3nonc3nc2N2CCCC2)cn1,test_scaffolds
CCCCc1nc2cc(C(=O)NCC(C)(C)CO)ccc2o1,test_scaffolds
CC(C)c1nc2cc(C(=O)N(CC3CC3)CC3CCCO3)ccc2o1,test_scaffolds
O=C(CCc1ccncc1)N1CCOC(CCCc2ccccc2)C1,test_scaffolds
O=C(CN1CCCC1=O)N1CCC(CO)(Cc2ccccc2)CC1,test_scaffolds
COc1ccc(CC2CN(C(=O)c3cc(C)n(C)n3)CCO2)cc1,test_scaffolds
C=CCC(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1,test_scaffolds
COc1cccc(OCc2nc(C(=O)NC3CCC(O)CC3)co2)c1,test_scaffolds
Cc1nonc1CC(=O)NC1CC(=O)N(CC2CCCCC2)C1,test_scaffolds
COc1cccc(OCc2nc(C(=O)N3C(C)CCCC3C)co2)c1,test_scaffolds
Cc1ccc2c(c1)CN(C(=O)c1ccc(F)c(F)c1)CC(C)O2,test_scaffolds
Nc1ccc(-c2nc3c(s2)CCC3)c(Cl)c1,test_scaffolds
COc1ccccc1OCCOc1cc(C#N)ccc1OC,test_scaffolds
COc1ccc(C#N)c(OCCOc2ccccc2OC)c1,test_scaffolds
CCn1ccnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2,test_scaffolds
COc1ccc(OCCOc2ccccc2C#N)cc1,test_scaffolds
CC(NC(=O)CSc1nccn1C1CC1)c1cc2ccccc2o1,test_scaffolds
COc1cccc(C#N)c1OCCOc1ccccc1,test_scaffolds
O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)NC2CC2)cc1,test_scaffolds
O=C(NCC1(c2ccccc2)CC1)c1ccccc1F,test_scaffolds
O=C(NCC1(c2ccccc2)CC1)c1ccc(F)cc1F,test_scaffolds
O=C(NCC1(c2ccccc2)CC1)c1ccc(F)c(F)c1,test_scaffolds
O=C(NCC1(c2ccccc2)CC1)c1ccccc1,test_scaffolds
COc1ccc(C(=O)NCC2(c3ccc(OC)cc3)CC2)cc1,test_scaffolds
COc1ccc(C(=O)NCC2(c3ccc(F)cc3)CC2)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)NCC2(c3ccc(F)cc3)CC2)c1,test_scaffolds
COc1cccc(OC)c1C(=O)NCC1(c2ccc(F)cc2)CC1,test_scaffolds
O=C(NCC1(c2ccc(F)cc2)CC1)c1ccccc1F,test_scaffolds
O=C(NCC1(c2ccc(F)cc2)CC1)c1ccc(F)cc1,test_scaffolds
O=C(NCC1(c2ccc(F)cc2)CC1)c1cccc(F)c1,test_scaffolds
O=C(NCC1(c2ccc(F)cc2)CC1)c1cc2ccccc2oc1=O,test_scaffolds
COc1cccc(C(=O)NCC2(c3ccc(F)cc3)CC2)c1,test_scaffolds
N#Cc1ccc(C(=O)NCC2(c3ccc(F)cc3)CC2)cc1,test_scaffolds
COc1ccc(C(=O)NCC2(c3ccc(F)cc3)CC2)cc1OC,test_scaffolds
O=C(NCC1(c2ccc(F)cc2)CC1)c1ccccc1,test_scaffolds
O=S(=O)(NCC1(c2ccccc2)CC1)c1cccs1,test_scaffolds
O=S(=O)(NCC1(c2ccc(F)cc2)CC1)c1cccs1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC2(c3ccc(F)cc3)CC2)s1,test_scaffolds
O=C(CSc1nncc(=O)[nH]1)Nc1ccccc1Br,test_scaffolds
Cc1cc(Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ncn1,test_scaffolds
O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC2CC2)cc1,test_scaffolds
Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)NC1CC1,test_scaffolds
CC1CS(=O)(=O)N(c2ccc(S(=O)(=O)NC3CC3)cc2)C1=O,test_scaffolds
CC(C)(C)c1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
Cc1cc(NC(=O)CCn2ccc(=O)[nH]c2=O)ccc1C(C)C,test_scaffolds
CC(=O)c1cccc(NC(=O)CCn2ccc(=O)[nH]c2=O)c1,test_scaffolds
COc1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1Cl,test_scaffolds
COc1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)c(OC)c1,test_scaffolds
Cc1cccc(NC(=O)CCn2ccc(=O)[nH]c2=O)c1C,test_scaffolds
Cc1cc(C)cc(NC(=O)CCn2ccc(=O)[nH]c2=O)c1,test_scaffolds
O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccc(Cl)cc1,test_scaffolds
O=C(CCn1ccc(=O)[nH]c1=O)Nc1cccc(Cl)c1,test_scaffolds
CCOc1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
CCCCc1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
Cc1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1C,test_scaffolds
CSc1cccc(NC(=O)CCn2ccc(=O)[nH]c2=O)c1,test_scaffolds
COc1cccc(NC(=O)CCn2ccc(=O)[nH]c2=O)c1,test_scaffolds
COc1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccc(F)cc1,test_scaffolds
O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccccc1F,test_scaffolds
COc1ccc(OC)c(NC(=O)CCn2ccc(=O)[nH]c2=O)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)CCn2ccc(=O)[nH]c2=O)c1,test_scaffolds
Cc1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)c(C)c1,test_scaffolds
O=C(CCn1ccc(=O)[nH]c1=O)Nc1cccc(Br)c1,test_scaffolds
Cc1ccc2c(c1)N(C(=O)CSc1nnc(C)c(=O)[nH]1)CCO2,test_scaffolds
CSc1cccc(NC(=O)CSc2nnc(C)c(=O)[nH]2)c1,test_scaffolds
O=C(CSc1nncc(=O)[nH]1)Nc1cccc(Br)c1,test_scaffolds
Cc1ccc(NC(=O)CSc2nncc(=O)[nH]2)cc1F,test_scaffolds
Cc1ccc(OCCSc2nc(C)c(CCO)c(=O)[nH]2)cc1,test_scaffolds
Cc1nc(SCCOc2ccccc2)[nH]c(=O)c1CCO,test_scaffolds
Cc1nc(SCCOc2ccc(Cl)cc2)[nH]c(=O)c1CCO,test_scaffolds
N#Cc1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1,test_scaffolds
CC(=O)NCC(c1cccnc1)S(=O)(=O)c1ccc(F)c(C)c1,test_scaffolds
CCN(CC)C(=O)CSc1ccc2ccccc2n1,test_scaffolds
COc1cccc2c(C)cc(SC(C)C(C)=O)nc12,test_scaffolds
COc1cccc2c(C)cc(SCC(N)=O)nc12,test_scaffolds
COCCNC(=O)CSc1cc(C)c2cccc(OC)c2n1,test_scaffolds
O=C1CCC(CCC(=O)N2CC3CCC2C3)(Cc2cccs2)N1,test_scaffolds
O=C(NCC1Cc2cc(-c3cccnc3)ccc2O1)c1ccco1,test_scaffolds
CCC(=O)NCC1Cc2cc(C)cc(-c3ccccn3)c2O1,test_scaffolds
O=C(Nc1nc(-c2cccs2)ns1)c1cccs1,test_scaffolds
O=C(c1csnn1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
COc1ccc(OCC(=O)Nc2nc(-c3cccs3)ns2)cc1,test_scaffolds
O=C(COc1ccc(F)cc1)Nc1nc(-c2cccs2)ns1,test_scaffolds
COc1ccccc1OCC(=O)Nc1nc(-c2cccs2)ns1,test_scaffolds
CC1CCc2noc(NC(=O)c3cccs3)c2C1,test_scaffolds
O=C(COc1ccc(F)cc1)Nc1cc(-c2ccc(F)c(F)c2)no1,test_scaffolds
O=C(c1csnn1)N1CCN(c2cccc(Cl)c2)CC1,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2csnn2)CC1,test_scaffolds
CCc1ccc2oc(C(=O)Nc3nnc(C)s3)cc(=O)c2c1,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3nnc(C)s3)no2)cc1,test_scaffolds
NC(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1,test_scaffolds
Cc1nnc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)s1,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3nnc(SC)s3)no2)cc1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(-c3ccc(OC)cc3)on2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(-c3ccc(OC)cc3)on2)s1,test_scaffolds
Cc1ccc(CN(C(=O)Nc2ccccc2)c2ccccn2)o1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(O)nc1,test_scaffolds
O=C(c1cccs1)N(Cc1cccs1)c1ccccn1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc2[nH]nnc2c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1cc(F)ccc1F,test_scaffolds
Cc1cccc(C)c1NC(=O)c1cc(-c2ccccc2)on1,test_scaffolds
NC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1,test_scaffolds
O=C(COc1ccccc1)Nc1nc(-c2cccs2)ns1,test_scaffolds
Cc1ccc(-c2cc(C(=O)Nc3ccc(C(N)=O)cc3)no2)cc1F,test_scaffolds
COc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cn1,test_scaffolds
Cc1ccc(-c2cc(C(=O)Nc3nnc(C(C)C)s3)no2)cc1F,test_scaffolds
CCc1nnc(NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)s1,test_scaffolds
Cc1nnc(NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)s1,test_scaffolds
CCSc1nnc(NC(=O)c2cc(-c3ccccc3)on2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(-c3ccccc3)on2)s1,test_scaffolds
Cc1nnc(NC(=O)c2cc(-c3ccccc3)on2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(-c3ccccc3)on2)s1,test_scaffolds
CCc1ccc2oc(C(=O)Nc3nnc(C(C)C)s3)cc(=O)c2c1,test_scaffolds
CCC(CC)C(=O)Nc1onc2c1CC(C)CC2,test_scaffolds
CCCCS(=O)(=O)c1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
CCS(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1,test_scaffolds
NC(=O)C1CCN(c2ccc3cccc(O)c3n2)CC1,test_scaffolds
Cc1nn(C)cc1S(=O)(=O)NC(C)CCc1ccccc1,test_scaffolds
Cc1cc(C)n(CCNc2nncc(-c3ccccc3F)n2)n1,test_scaffolds
O=C(NCCOc1ccc(F)cc1)C1CCC(=O)N(C2CCCC2)C1,test_scaffolds
COc1ccc(C(=O)N2CCOC(CCc3ccccc3)C2)cc1F,test_scaffolds
COc1ccc(C(CC(=O)NCc2ccncc2)c2ccccc2)cc1,test_scaffolds
c1ccc2cc(-c3cnnc(NCCc4cscn4)n3)ccc2c1,test_scaffolds
CCn1ccnc1CNc1nc2nonc2nc1N1CCCC1,test_scaffolds
O=C(Cc1ccccn1)N1CCc2[nH]nc(-c3ccccc3F)c2C1,test_scaffolds
CN(Cc1ccn[nH]1)C(=O)c1cn(CCC2CCCCC2)nn1,test_scaffolds
Cc1cc(C(=O)N2CCOC(Cc3cccc4ccccc34)C2)n[nH]1,test_scaffolds
Cc1c(C(C)NC(=O)Cc2ccc(F)cc2)cnn1-c1ccccn1,test_scaffolds
Cc1ccccc1Cn1cc(C(=O)N(C)Cc2cccnc2)nn1,test_scaffolds
O=C(c1ccccc1Cl)N1CCOC(Cc2ccccc2)C1,test_scaffolds
COc1ccc(OCCOc2ccc(C#N)cc2)cc1,test_scaffolds
COc1cc(C#N)ccc1OCCOc1ccccc1,test_scaffolds
COc1ccc(C2CC(=O)Oc3cc(O)ccc32)cc1O,test_scaffolds
CCOc1cc(C2CC(=O)Oc3cc(O)ccc32)ccc1OC,test_scaffolds
OC1CCN(c2nc3nonc3nc2NC2CCCC2)CC1,test_scaffolds
CCOc1ccc(C2CC(=O)Oc3cc(O)ccc32)cc1,test_scaffolds
COCC(C)NC(=O)c1ccc2oc(C(C)C)nc2c1,test_scaffolds
O=C(Cn1cccn1)N1CCC2(CCCN(CC3CCC3)C2=O)C1,test_scaffolds
O=C(NCCCn1cccn1)C1CCC(=O)N(C2CCCCCC2)C1,test_scaffolds
CCOc1cc(OC)ccc1C1CC(=O)Oc2cc(O)ccc21,test_scaffolds
COc1cc(C#N)ccc1OCCOc1ccccc1C,test_scaffolds
CCOc1ccccc1OCCOc1cccc(C#N)c1,test_scaffolds
COc1ccc(C#N)cc1OCCOc1ccc(F)cc1,test_scaffolds
COc1ccc(C#N)cc1OCCOc1ccccc1C,test_scaffolds
Cc1ccc(CCNC(=O)C2CCC(=O)N(C3CCCC3)C2)s1,test_scaffolds
COc1cccc(OCCOc2ccc(C#N)cc2OC)c1,test_scaffolds
COc1cccc(OCCOc2c(C#N)cccc2OC)c1,test_scaffolds
CCCOc1cccc(C2CC(=O)Oc3cc(O)ccc32)c1,test_scaffolds
COc1cccc(OCCOc2cc(C#N)ccc2OC)c1,test_scaffolds
CNC(=O)Cc1c2c(n(CCc3ccccc3)c1C)CCCC2=O,test_scaffolds
COc1cccc(OCCOc2cc(OC)ccc2C#N)c1,test_scaffolds
CCOc1cccc(C2CC(=O)Oc3cc(O)ccc32)c1,test_scaffolds
CN1C(=O)CCC12CCN(C(=O)Cc1cc(F)ccc1F)CC2,test_scaffolds
Cc1nn(C)c2sc(C(=O)OCC(N)=O)cc12,test_scaffolds
COCCC(=O)NCC1Cc2cc(C)cc(-c3ccccn3)c2O1,test_scaffolds
Cc1nn(C)c2sc(C(=O)OCC(=O)NC(C)C)cc12,test_scaffolds
CN(Cc1ccccn1)C(=O)c1cc(Cc2ccc(F)cc2)no1,test_scaffolds
Cc1nc(NCc2cccc(F)c2F)sc1-c1ccn(C)n1,test_scaffolds
CNC(=O)COC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
Cc1nn(C)c2sc(C(=O)OC(C)C(=O)NC3CCCCC3)cc12,test_scaffolds
Cc1cc(NC(=O)CSc2cc(C)c3ccccc3n2)n(C)n1,test_scaffolds
CC(C)C(=O)NCC1Cc2cccc(-c3ncccn3)c2O1,test_scaffolds
COc1ccc(O)c(C(=O)OC(C)C(=O)Nc2ncccn2)c1,test_scaffolds
Cc1csc(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)n1,test_scaffolds
Cc1csc(NC(=O)CCc2ncc(-c3c(F)cccc3F)o2)n1,test_scaffolds
Cc1csc(NC(=O)CCc2ncc(-c3ccccc3F)o2)n1,test_scaffolds
Cc1csc(NC(=O)C2CC(=O)Nc3cc(F)ccc32)n1,test_scaffolds
COc1cc2nc(N(C)C)c(C#N)cc2c(OC)c1OC,test_scaffolds
COc1cc2cc(C#N)c(N3CCCCC3)nc2cc1OC,test_scaffolds
Cc1cc(Cl)cc2cc(CC#N)c(N(C)C)nc12,test_scaffolds
Cc1c(Cl)ccc2cc(CC#N)c(N(C)C)nc12,test_scaffolds
Cc1ccc(C)c2nc(N(C)C)c(CCC#N)cc12,test_scaffolds
Cc1cc2cc(CCC#N)c(N(C)C)nc2cc1C,test_scaffolds
Cc1cc(Cl)cc2cc(CCC#N)c(N(C)C)nc12,test_scaffolds
Cc1c(Cl)ccc2cc(CCC#N)c(N(C)C)nc12,test_scaffolds
Cc1ccc(-c2cnc(CCC(=O)Nc3ncc(C)s3)o2)cc1,test_scaffolds
Cc1cnc(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)s1,test_scaffolds
Cc1cnc(NC(=O)CCc2ncc(-c3ccc(F)cc3F)o2)s1,test_scaffolds
CC(C)c1csc(NC(=O)Cn2cnc3c(cnn3C)c2=O)n1,test_scaffolds
Cc1cc(C)c(C(=O)Nc2ccc(-c3nnc(C)o3)cc2)c(C)c1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1,test_scaffolds
COc1ccc(CCn2c(C)cc(O)c(C(C)=O)c2=O)cc1OC,test_scaffolds
CCCC(=O)Nc1nc(-c2ccccc2OC)cs1,test_scaffolds
CSc1nnc(NC(=O)COc2ccc(C)cc2)s1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)CSc2nncc(=O)[nH]2)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)CSc2nncc(=O)[nH]2)c(Cl)c1,test_scaffolds
Cc1nnc(O)nc1SCC(=O)NC(C)c1ccccc1,test_scaffolds
O=C(CSc1cnnc(O)n1)NCc1ccccc1,test_scaffolds
CC(NC(=O)CSc1cnnc(O)n1)c1ccccc1,test_scaffolds
O=c1[nH]nc(SCCOc2ccc(Cl)cc2)c(=O)[nH]1,test_scaffolds
COc1ccc(OCCSc2n[nH]c(=O)[nH]c2=O)cc1,test_scaffolds
Cc1n[nH]c(=O)nc1NC12CC3CC(CC(C3)C1)C2,test_scaffolds
COc1ccc(OCCNc2nc(C)cc(=O)[nH]2)cc1,test_scaffolds
CC(Sc1nncc(=O)n1N)C(=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1c(Nc2cn[nH]c(=O)n2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
CCOc1ccc(C2CC(=O)Oc3cc(O)ccc32)cc1OC,test_scaffolds
COc1ccccc1OCCOc1cccc(C#N)c1,test_scaffolds
COc1ccccc1OCCOc1ccccc1C#N,test_scaffolds
COc1ccc(C#N)c(OCCOc2ccccc2)c1,test_scaffolds
CCOc1ccc(Cl)cc1C1CC(=O)Oc2cc(O)ccc21,test_scaffolds
Cc1cccc(CNC(=O)c2cc(C(C)c3ccccc3)no2)n1,test_scaffolds
CN(C(=O)c1cn(C2CCCCC2)nn1)C1CCOCC1,test_scaffolds
NC(=O)c1ccccc1NC(=O)CNS(=O)(=O)c1ccccc1,test_scaffolds
Cc1nnc2ccc(SCC(=O)NCCc3ccccc3)nn12,test_scaffolds
COc1cccc(CC2CN(C(=O)c3ccc(C)c(C)c3)CCO2)c1,test_scaffolds
COc1ccc(CC2CN(C(=O)c3ccccc3Cl)CCO2)cc1,test_scaffolds
Cc1cc(C)c(C(=O)N2CCC(=O)N(Cc3cccc(F)c3)CC2)[nH]1,test_scaffolds
O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccccc2F)cc1,test_scaffolds
O=C1CCCCN1c1ccc(S(=O)(=O)N2CCCCC2)cc1,test_scaffolds
CC1CCN(S(=O)(=O)c2ccc(N3CCCCC3=O)cc2)CC1,test_scaffolds
O=C1CCCCN1c1ccc(S(=O)(=O)NCC2CCCO2)cc1,test_scaffolds
CC1CCCN(S(=O)(=O)c2ccc(N3CCCCC3=O)cc2)C1,test_scaffolds
CC1CS(=O)(=O)N(c2cccc(C(=O)Nc3ncccn3)c2)C1=O,test_scaffolds
Cc1cccc(CC(=O)NCc2cn(C)nc2C)c1,test_scaffolds
COC(=O)c1c(C)oc(N)c1-c1nc2ccccc2s1,test_scaffolds
Cc1nc2c(c(SCC(=O)NCCc3ccccc3)n1)CCC2,test_scaffolds
CCOC(=O)CSc1nc(C)nc2c1CCC2,test_scaffolds
COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,test_scaffolds
COc1ccc(C(=O)N2CCOC(CCCC(C)C)C2)o1,test_scaffolds
OCC1CCCN(c2nc3nonc3nc2NC2CCCC2)C1,test_scaffolds
O=C(NCC1(O)CCCCC1)c1coc(COc2cccc(F)c2)n1,test_scaffolds
Cn1nccc1C(=O)N1CCCC(Nc2ccc(F)cc2)C1,test_scaffolds
O=C(c1ccccc1)N1CCOC(CCc2ccccc2)C1,test_scaffolds
Cc1ncoc1C(=O)NC1CCCc2nc(-c3ccccc3)ncc21,test_scaffolds
Cn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c(C(C)(C)C)n1,test_scaffolds
CCCC(=O)NC1CCCc2c1cnn2-c1ccc(C)c(C)c1,test_scaffolds
O=C(CCC1CCN(C(=O)c2ccsc2)CC1)NC1CC1,test_scaffolds
Cc1cc(CN(C)C(=O)c2cn(Cc3ccccc3Cl)nn2)on1,test_scaffolds
CCCCc1nc2cc(C(=O)NCC(O)CC)ccc2o1,test_scaffolds
COCC1CCN(c2nc3nonc3nc2NC2CCCC2)CC1,test_scaffolds
Cc1cc(NC(=O)C2CCCN2C(=O)C2CCCCC2)no1,test_scaffolds
Cc1cc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)no1,test_scaffolds
O=C(COc1ccc(Cl)cc1Cl)N1CCC2(CC1)OCCO2,test_scaffolds
CC1CCN(C(=O)C(O)(c2ccccc2)c2ccccc2)CC1,test_scaffolds
O=C(C(c1ccccc1)c1ccccc1)N1CCCCC1CCO,test_scaffolds
O=C(c1ccc2ccccc2c1)C1CCCN(C(=O)Cn2cnnn2)C1,test_scaffolds
COc1ccc(C(=O)N2CCOC(CCc3ccccc3)C2)cc1,test_scaffolds
O=C(COc1ccc(N2CCCC2)nn1)NCc1ccco1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(SC)cc1,test_scaffolds
CSc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
CSc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,test_scaffolds
CSc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1,test_scaffolds
CSc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1,test_scaffolds
O=C(Cc1ccc(-c2ccccc2)cc1)N1CCc2nncn2CC1,test_scaffolds
C=CCn1c(SCC(=O)NCc2cccs2)nc2ccccc21,test_scaffolds
CC(C)c1csc(NC(=O)C2CC(=O)Nc3cc(F)ccc32)n1,test_scaffolds
NC(=O)C(NC(=O)Cc1ccccc1Cl)c1ccccc1,test_scaffolds
COc1ccccc1CC(=O)NC(C(N)=O)c1ccccc1,test_scaffolds
CC(OC(=O)Cn1cnc2ccccc2c1=O)C(=O)c1ccccc1,test_scaffolds
O=C(NCC(F)(F)F)C1CCC(=O)N(C2CCCC2)C1,test_scaffolds
COCCN1CC(C(=O)NCCc2ccc(C)s2)CCC1=O,test_scaffolds
O=C(c1cccnc1)N1CCOC(CCCc2ccccc2)C1,test_scaffolds
NC(=O)C(NC(=O)CCCc1c[nH]c2ccccc12)c1ccccc1,test_scaffolds
COc1ccc(CC(=O)NC(C(N)=O)c2ccccc2)cc1,test_scaffolds
COc1cccc(CCC2CCCN(C(=O)Cn3cnnn3)C2)c1,test_scaffolds
CC(=O)NCc1ccc(-c2csc(NC(=O)C3CC=CCC3)n2)o1,test_scaffolds
CC(=O)NCc1ccc(-c2csc(NC(=O)c3cccnc3)n2)o1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NC(C(N)=O)c1ccccc1,test_scaffolds
CC(=O)NCc1ccc(-c2csc(NC(=O)c3cnccn3)n2)o1,test_scaffolds
CC(=O)NCc1ccc(-c2csc(NC(=O)c3cnn(C)c3)n2)o1,test_scaffolds
CCC(=O)NCC1Cc2cccc(-c3ncccc3C)c2O1,test_scaffolds
O=S(=O)(N1CCCC1)N1CCOC(Cc2ccccc2Cl)C1,test_scaffolds
C=CCC(=O)NC1CCCc2c1cnn2-c1cccc(C)c1C,test_scaffolds
COc1ccccc1NC(=O)NC1CC(=O)N(CC(C)(C)C)C1,test_scaffolds
CCC1C(=O)NCCN1C(=O)c1cn(CCCc2ccccc2)nn1,test_scaffolds
Cc1nc(NCc2ccccc2)sc1-c1ccn(CCO)n1,test_scaffolds
NC(=O)C1CCN(C(=O)C2CCC(=O)N(C3CCCCCC3)C2)CC1,test_scaffolds
CC(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1,test_scaffolds
CCC(O)C1CCN(c2nc3nonc3nc2NC2CCCC2)CC1,test_scaffolds
C=CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1C,test_scaffolds
O=C(c1cnccn1)N1CCCC(CO)(Cc2ccc(F)cc2)C1,test_scaffolds
CC(c1ccccc1)n1c(CNC(=O)c2ccco2)nc2ccccc21,test_scaffolds
CCN(CC)C(=O)Cn1c(C2CCCN2C(C)=O)nc2ccccc21,test_scaffolds
CCC(=O)N1CCCC1c1nc2ccccc2n1CC(=O)OC,test_scaffolds
CSc1nnc(NC(=O)c2cc(-c3ccccc3)on2)s1,test_scaffolds
CC(C)S(=O)(=O)c1ccc(CC(=O)NCc2ccccc2)cc1,test_scaffolds
CC(=O)NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21,test_scaffolds
CC(=O)NCCn1ncc2c(=O)n(Cc3ccccc3F)cnc21,test_scaffolds
CC(=O)NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21,test_scaffolds
CC(=O)NCCn1ncc2c(=O)n(Cc3ccccc3C)cnc21,test_scaffolds
CCC(=O)NCCn1ncc2c(=O)n(Cc3ccccc3C)cnc21,test_scaffolds
CC(=O)NCCn1ncc2c(=O)n(Cc3cccc(C)c3)cnc21,test_scaffolds
CCC(=O)NCCn1ncc2c(=O)n(Cc3cccc(C)c3)cnc21,test_scaffolds
O=C(CCC1CCCN(C(=O)CCc2ccccc2)C1)NC1CC1,test_scaffolds
O=C(c1coc(COc2ccccc2F)n1)N1CCCC(O)C1,test_scaffolds
COCCNC(=O)CCC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1c(CC(=O)NC2CC2)c2c(n1Cc1ccccc1)CCCC2=O,test_scaffolds
O=C(NCCC1CCCCO1)c1coc(COc2ccc(F)cc2)n1,test_scaffolds
O=C(CCCn1cncn1)N1CCCC(Nc2ccc(F)cc2)C1,test_scaffolds
CNC(=O)COC(=O)c1ccccc1OCc1noc(C)n1,test_scaffolds
O=C(Cn1cncn1)NCC1Cc2cc(-c3cccnc3)ccc2O1,test_scaffolds
O=C(NCC1Cc2cccc(-c3ncccn3)c2O1)C1CCCO1,test_scaffolds
CCNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,test_scaffolds
CCNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
O=C1COc2ccc(NC(=O)c3cc4ccccc4oc3=O)cc2N1,test_scaffolds
Cc1nc(O)c2nnn(CC3CCCN(C(=O)C4CCCC4)C3)c2n1,test_scaffolds
O=C(CCn1cncn1)NC1CC2(CCOCC2)Oc2ccccc21,test_scaffolds
CCS(=O)(=O)N1CCC(c2[nH]ncc2-c2cc(C)no2)CC1,test_scaffolds
C=CCNc1ncc(-c2nccn2C)c(-c2cccs2)n1,test_scaffolds
O=C(NC(Cc1cccs1)c1nccs1)c1cc[nH]n1,test_scaffolds
O=C(NC1CCCC1)c1ccc(-n2ccnc2)c(-n2cccc2)c1,test_scaffolds
O=C(c1ccncc1)N1CCC(n2nnc3cccnc32)CC1,test_scaffolds
Cc1cc(-c2cnc(N3CCCCC3)nc2-c2cccnc2C)on1,test_scaffolds
Cc1cc(-c2cnc(NCc3ccccn3)nc2-c2cccs2)on1,test_scaffolds
Cn1ccc(C2CCCCCN2S(=O)(=O)c2cccnc2)n1,test_scaffolds
Cc1nn(C)cc1C(=O)N1CCCC2(C1)NC(=O)c1ccccc1N2,test_scaffolds
O=C1NC2(CCCN(C(=O)CCn3cccn3)C2)Nc2ccccc21,test_scaffolds
COCC(=O)N1CCC(CO)(CCc2ccccc2)CC1,test_scaffolds
COc1cccc(OCc2cc(C(=O)N3CCNC(=O)CC3)no2)c1,test_scaffolds
C=CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(C)cc1,test_scaffolds
COC(=O)c1cccc(C(=O)N2CCOC(Cc3ccccc3)C2)c1,test_scaffolds
O=C(OCCOc1ccccc1Cl)c1cccc(-n2cnnn2)c1,test_scaffolds
Cc1ccccc1OCCOC(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
COc1cccc(COC(=O)c2cccc(-n3cnnn3)c2)c1,test_scaffolds
O=C(OCCOc1ccccc1F)c1cccc(-n2cnnn2)c1,test_scaffolds
COc1ccccc1COC(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
N#Cc1ccccc1COC(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
CCC(=O)NCC1Cc2cc(F)cc(-c3ccccn3)c2O1,test_scaffolds
O=C(Cc1cccs1)Nc1ccc2c(c1)OCC(=O)N2,test_scaffolds
O=C1COc2cc(NC(=O)c3cccs3)ccc2N1,test_scaffolds
O=C1COc2cc(NC(=O)c3ccc4ccccc4c3)ccc2N1,test_scaffolds
O=C(NCC1(c2ccccc2)CCCC1)c1cnccn1,test_scaffolds
O=C(Nc1ccc(S(=O)(=O)NC2CC2)cc1)C1CCCCC1,test_scaffolds
O=C(COc1ccc(F)cc1)Nc1cc(-c2ccc(F)cc2)no1,test_scaffolds
O=C1CCCN1CCC(=O)N1CCOC(CCc2ccccc2)C1,test_scaffolds
CN(C)c1ncc2c(n1)CCCC2NC(=O)C1CCOCC1,test_scaffolds
O=c1nc(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cn[nH]1,test_scaffolds
O=c1nc(Nc2ccccc2Oc2ccccc2)cn[nH]1,test_scaffolds
Cc1ccccc1C(=O)N1CCOc2nc3c(C)cccc3cc2C1,test_scaffolds
Cc1cccc2cc3c(nc12)OCCN(C(=O)c1ccc(F)cc1)C3,test_scaffolds
Cc1ccc(-c2noc(=O)n2CC(=O)N(C)C)cc1,test_scaffolds
OC1(c2cccc(F)c2)CC2CCC(C1)N2c1ncnc2[nH]cnc12,test_scaffolds
NC(=O)CN1C(=O)C2CCCN2S(=O)(=O)c2ccccc21,test_scaffolds
CN1C(=O)C2CCCN2S(=O)(=O)c2ccccc21,test_scaffolds
CN(C(=O)c1ccccn1)c1nnc(C2CCCO2)s1,test_scaffolds
CC(c1cccc(F)c1)n1cc(C(=O)NCc2cccnc2)nn1,test_scaffolds
CC(c1ccc(F)cc1)n1cc(C(=O)NCc2cccnc2)nn1,test_scaffolds
Cc1ccc(-c2c(C)nn3c(NCCO)cc(C)nc23)cc1,test_scaffolds
Cc1ccc(-c2c(C)nn3c(NCCCO)cc(C)nc23)cc1,test_scaffolds
COCCNc1cc(C)nc2c(-c3ccc(OC)cc3)c(C)nn12,test_scaffolds
COc1ccc(-c2c(C)nn3c(NCCO)cc(C)nc23)cc1,test_scaffolds
COc1ccc(-c2c(C)nn3c(NCCCO)cc(C)nc23)cc1,test_scaffolds
COc1ccc(-c2c(C)nn3c(N(C)CCO)cc(C)nc23)cc1,test_scaffolds
Cc1nc2c(-c3ccccc3)c(C)nn2c(NCCO)c1C,test_scaffolds
Cc1nc2c(-c3ccccc3)c(C)nn2c(NCCCO)c1C,test_scaffolds
Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(NCCO)c1C,test_scaffolds
Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(NCCCO)c1C,test_scaffolds
COCCNc1c(C)c(C)nc2c(-c3ccc(OC)cc3)c(C)nn12,test_scaffolds
COc1ccc(-c2c(C)nn3c(NCCO)c(C)c(C)nc23)cc1,test_scaffolds
COc1ccc(-c2c(C)nn3c(NCCCO)c(C)c(C)nc23)cc1,test_scaffolds
CCc1nn2c(NCCO)c(C)c(C)nc2c1-c1ccc(F)cc1,test_scaffolds
Cc1cc(=O)[nH]c(N2CCN(C(=O)N3CCCCC3)CC2)n1,test_scaffolds
Oc1ccccc1-c1nc2cnccn2c1NCc1cccs1,test_scaffolds
Oc1ccc(-c2nc3cnccn3c2NCc2cccs2)cc1,test_scaffolds
COCCNc1c(-c2ccco2)nc2cnccn12,test_scaffolds
Oc1ccc(-c2nc3cnccn3c2NCc2cccs2)c(O)c1,test_scaffolds
c1ccc(CCNc2c(-c3ccccn3)nc3cnccn23)cc1,test_scaffolds
COCCNc1c(-c2cnc(N(C)C)nc2)nc2cnccn12,test_scaffolds
CC(NC(=O)C1CC1)c1nc2cccnc2n1C(C)C,test_scaffolds
CCn1c(C(CC(C)C)NC(=O)C2CC2)nc2cccnc21,test_scaffolds
Cc1nn(CC(=O)N2CCCCCC2)c(=O)c2cc3ccsc3n12,test_scaffolds
Cc1nn(CC(=O)NC2CC2)c(=O)c2cc3ccsc3n12,test_scaffolds
CCc1nn(CC(=O)NC2CC2)c(=O)c2cc3ccsc3n12,test_scaffolds
Cn1ccnc1C1(O)CCN(C(=O)CC2CCCCC2)CC1,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N1CCC(O)(c2ccccn2)CC1,test_scaffolds
COc1cccc(C(=O)NCCc2nc(-c3cccnc3)n[nH]2)c1,test_scaffolds
COc1ccc(C(=O)NCCc2nc(-c3cccnc3)n[nH]2)cc1,test_scaffolds
Cc1cnc(C(=O)NC(C)c2nc(-c3ccncc3)n[nH]2)cn1,test_scaffolds
O=C(NCCc1ccccc1)C1C=CCN1C(=O)c1ccco1,test_scaffolds
O=C(NC1CC1)C1C=CCN1C(=O)c1cccs1,test_scaffolds
COc1ccc(CNC(=O)C2C=CCN2S(C)(=O)=O)cc1,test_scaffolds
O=C(Nc1nc2c(s1)CCCC2)c1ncoc1-c1cccs1,test_scaffolds
CN(CCCNC(=O)c1ncoc1-c1cccs1)c1ccccc1,test_scaffolds
O=C(NCCCn1ccnc1)c1ncoc1-c1ccccc1F,test_scaffolds
Cc1nn(CC(=O)NCC2CC2)c(=O)c2cc3sccc3n12,test_scaffolds
CCc1nn(CC(=O)NCC2CC2)c(=O)c2cc3sccc3n12,test_scaffolds
Cc1cc2c(cc3c(=O)n(CC(=O)NCC4CC4)nc(C)n32)s1,test_scaffolds
CCc1nn(CC(=O)NCC2CC2)c(=O)c2cc3sc(C)cc3n12,test_scaffolds
CCc1nn(CC(=O)N2CCCC2)c(=O)c2cc3occc3n12,test_scaffolds
Cc1cc2c(cc3c(=O)n(CC(=O)N4CCCC4)nc(C)n32)o1,test_scaffolds
CCc1nn(CC(=O)N2CCCC2)c(=O)c2cc3oc(C)cc3n12,test_scaffolds
COc1ccc2nc3c(cc2c1)CN(CC1CCCO1)C(=O)CO3,test_scaffolds
COc1ccc2nc3c(cc2c1)CN(CC1CCCO1)C(=O)C(C)O3,test_scaffolds
Cc1ccc2nc3c(cc2c1)CN(CC1CCCO1)C(=O)C(C)O3,test_scaffolds
Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(O)c1C,test_scaffolds
Cc1nn2c(=O)c3c([nH]c2c1-c1cccs1)CCC3,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccccc3)c(CC)nn2c1O,test_scaffolds
CCc1nn2c(O)cc(C)nc2c1-c1ccc(OC)cc1,test_scaffolds
CN(C)c1ccc(C(=O)NCCc2nc(-c3cccnc3)n[nH]2)cc1,test_scaffolds
CCn1cc(C(=O)NCCc2nc(-c3ccncc3)n[nH]2)cn1,test_scaffolds
CC(C)n1cc(C(=O)NCCc2nc(-c3ccncc3)n[nH]2)cn1,test_scaffolds
CCn1cc(C(=O)NCCc2nc(-c3ccncc3)n[nH]2)c(C)n1,test_scaffolds
CCn1ncc(C(=O)NCCc2nc(-c3ccncc3)n[nH]2)c1C,test_scaffolds
Cc1nn(C)cc1C(=O)NCCc1nc(-c2ccncc2)n[nH]1,test_scaffolds
CCc1nc2cccnc2n1CCNC(=O)Cc1cccs1,test_scaffolds
CN(C(=O)Cn1nc(-c2ccncc2)oc1=O)C1CCCCC1,test_scaffolds
O=C(c1ccncc1)N1CCCC(c2[nH]ncc2-c2ccncc2)C1,test_scaffolds
Cc1nc2c(c(=O)[nH]1)CCN(C(=O)c1cc(-c3ccc(C)o3)n[nH]1)C2,test_scaffolds
O=C(c1nccs1)C1CCN(C(=O)c2n[nH]c3c2CCCC3)CC1,test_scaffolds
COc1ccccc1CC(=O)N1CCn2cc(C(F)(F)F)nc2C1,test_scaffolds
Cc1ccc(C(C)C(=O)N2CCn3cc(C(F)(F)F)nc3C2)cc1,test_scaffolds
Cc1n[nH]cc1C(=O)N1CCCC(c2nc3ccccc3c(=O)[nH]2)C1,test_scaffolds
COc1ccccc1CCCNC(=O)c1cc(-c2cnn(C)c2)[nH]n1,test_scaffolds
CC(NC(=O)c1cc(-c2ccccn2)n[nH]1)c1ccc2c(c1)CCC2,test_scaffolds
CCc1nc2ccc(NC(=O)c3cnc(C(C)(C)C)nc3)cc2[nH]1,test_scaffolds
CCc1nc2ccc(NC(=O)c3cnc(SC)nc3)cc2[nH]1,test_scaffolds
Cc1c(-c2ccccc2)n[nH]c1C(=O)N(C)C(C)Cc1ccccn1,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
COc1ccc2cc(C(=O)N3CCC(c4ccncc4)CC3)[nH]c2c1,test_scaffolds
Cc1nc2cc(C(=O)N3CCC(c4ccncc4)CC3)ccc2s1,test_scaffolds
CCn1c(=O)n(CC(=O)Nc2cccc3ncccc23)c2cccnc21,test_scaffolds
O=C(Cn1c(=O)n(Cc2ccco2)c2ncccc21)Nc1ccccn1,test_scaffolds
CCn1c2ccccc2n2c(=O)n(CC(=O)NC3CCCC3)nc12,test_scaffolds
COCCn1c2ccccc2n2c(=O)n(CC(=O)N3CCCC3)nc12,test_scaffolds
O=C1NC2(CCN(C(=O)c3cccnc3)CC2)Nc2ccccc21,test_scaffolds
COc1ncccc1C1(O)CC2CCC(C1)N2C(=O)c1ccco1,test_scaffolds
CC(C)n1c(=O)[nH]c2c(C(N)=O)nc(-c3ccc4ncccc4c3)nc21,test_scaffolds
O=C(Cn1c(-c2cccs2)cc2cccnc21)NCc1cccnc1,test_scaffolds
O=C(Cn1c(-c2cccs2)cc2cccnc21)N1CCC(O)CC1,test_scaffolds
Cc1cc(-c2cncnc2C2CCN(C(=O)N3CCCC3)CC2)on1,test_scaffolds
Cc1cc(-c2cncnc2C2CCCN(C(=O)c3ccncc3)C2)on1,test_scaffolds
Cc1cc(-c2cn[nH]c2C2CCCN(C(=O)c3cnsc3)C2)on1,test_scaffolds
O=C(c1cccnc1)N1CCCC(c2ccnc(-c3cccnc3)n2)C1,test_scaffolds
CC1CCc2noc(C3CCN(C(=O)c4n[nH]cc4Cl)CC3)c2C1,test_scaffolds
Cc1noc(C)c1C(=O)N1CCCCCC1c1nn(C)cc1Cl,test_scaffolds
COc1cccc(OC)c1C(=O)N1CCCCCC1c1cc(C)no1,test_scaffolds
Cc1ncc2c(n1)C1CN(C(=O)c3ccc4c(c3)OCO4)CC1CC2,test_scaffolds
CC(C)n1nc2c(cc1=O)CN(C(=O)c1ccc3c(c1)OCO3)CC2,test_scaffolds
CS(=O)(=O)c1snnc1C1CCN(C(=O)C2CCC2)CC1,test_scaffolds
O=C(c1ccccn1)N1Cc2ccccc2OC2(CCOCC2)C1,test_scaffolds
CSc1nnc(CNC(=O)c2ccccn2)n1-c1ccc(F)cc1,test_scaffolds
O=C(c1ccccc1)N1CCC(c2nc3cc(F)ccc3[nH]2)CC1,test_scaffolds
CCc1cc(=O)[nH]c(-n2nc(C3CC3)cc2NC(=O)C2CC2)n1,test_scaffolds
COCCC(=O)NCC1Cc2cccc(-c3ncccn3)c2O1,test_scaffolds
O=C(c1ccccc1F)N1CCC(c2nc3cc(F)ccc3[nH]2)CC1,test_scaffolds
Cc1nc(-n2nc(C3CC3)cc2NC(=O)C2CC2)[nH]c(=O)c1C,test_scaffolds
Cc1cccnc1-c1cccc2c1OC(CNC(=O)CC1CC1)C2,test_scaffolds
O=C(c1cccc(F)c1)N1CCC(c2nc3cc(F)ccc3[nH]2)CC1,test_scaffolds
CCc1c(C)nc(-n2nc(C3CC3)cc2NC(=O)C2CC2)[nH]c1=O,test_scaffolds
COCC(=O)NCC1Cc2cccc(-c3ncccc3C)c2O1,test_scaffolds
CS(=O)(=O)c1cncnc1C1CCCN(C(=O)N2CCCC2)C1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCC(c2nc3cc(F)ccc3[nH]2)CC1,test_scaffolds
COC(=O)CSc1nc(-c2ccccc2)cs1,test_scaffolds
O=C(Cc1ccccn1)N1CCC(c2noc(-c3cccnc3)n2)CC1,test_scaffolds
CC1CCc2c(sc3ncn4c(=O)n(CC(N)=O)nc4c23)C1,test_scaffolds
O=C(Nc1ccc2c(c1)CCN2C(=O)C1CC1)C1CCCC1,test_scaffolds
Cc1cc(C2CCCCCN2C(=O)c2ccc(F)cc2)on1,test_scaffolds
Cc1cc(C2CCCCCN2C(=O)c2cccc(F)c2)on1,test_scaffolds
Cc1cc(C2CCCCCN2C(=O)c2c(F)cccc2F)on1,test_scaffolds
Cc1ncc(-c2ccncc2)c(CCNC(=O)c2cccnc2C)n1,test_scaffolds
COc1cccc(-c2nccc3ccn(CC(=O)N4CC=CCC4)c23)c1,test_scaffolds
CCOC(=O)Cn1ccc2ccnc(-c3ccc(OC)c(OC)c3)c21,test_scaffolds
Cc1nc(NCc2c(F)cccc2Cl)sc1-c1ccn(C)n1,test_scaffolds
CC(=O)Nc1ccccc1OC(=O)c1ccccc1C,test_scaffolds
CCOc1ccccc1C(=O)Oc1ccccc1NC(C)=O,test_scaffolds
CCOc1ccccc1C(=O)Oc1ccc(NC(C)=O)cc1,test_scaffolds
CCOc1cccc(C(=O)Oc2ccc(NC(C)=O)cc2)c1,test_scaffolds
CCOc1ccc(C(=O)Oc2ccccc2NC(C)=O)cc1,test_scaffolds
O=C(Nc1ccc(C(=O)N2CCCC2)cc1)C1CCCCC1,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CC(C)NC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
O=C(NCc1ccco1)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
COCCNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
O=C(NCC1CCCO1)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
COCCNC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
COCCCNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
COCCNC(=O)c1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
CCC(=O)Nc1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
CC(C)NC(=O)c1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
COCCCNC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
Cc1ccc(-c2nnc(SCc3cn4cccnc4n3)o2)cc1,test_scaffolds
Cc1noc(C)c1C(=O)NC(C)Cn1nnc2ccccc21,test_scaffolds
Cc1noc(C)c1C(=O)NC(Cn1nnc2ccccc21)C(C)C,test_scaffolds
Cc1noc(C)c1CCC(=O)NC(C)Cn1c(=O)oc2ccccc21,test_scaffolds
COC1CCC(C(=O)NC(C)Cn2c(=O)oc3ccccc32)CC1,test_scaffolds
Cc1nnsc1C(=O)NC(C)Cn1c(=O)oc2ccccc21,test_scaffolds
CCC(Cn1c(=O)oc2ccccc21)NC(=O)C1CCC(OC)CC1,test_scaffolds
O=C(C1CCCC1)N1CCCC1Cn1nnc(-c2ccncc2)n1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCOC(Cn3ccnc3)C2)cc1,test_scaffolds
O=S(=O)(c1ccccc1)N1CCOC(Cn2ccnc2)C1,test_scaffolds
COc1ccccc1-c1ocnc1C(=O)NCCCn1ccnc1,test_scaffolds
Cn1cc(-c2cc(C(=O)NCCCc3ccc(F)cc3)n[nH]2)cn1,test_scaffolds
CCc1nc2cc(NC(=O)CCCc3ccncc3)ccc2n1C,test_scaffolds
CN(Cc1cccc2ncccc12)C(=O)c1cc(-c2ccccn2)n[nH]1,test_scaffolds
c1cc(-c2cnc(NCC3COCCO3)nc2C2CC2)ccn1,test_scaffolds
O=C(Cn1c(-c2ccc(F)cc2)cc2cccnc21)N1CCCC1,test_scaffolds
c1cncc(CNc2ncc(-c3ccsc3)c(-c3cccnc3)n2)c1,test_scaffolds
Cc1cc2ccccc2n1CCC(=O)NC1CCCOC1,test_scaffolds
O=C(c1ccccc1F)N1CCC(O)(c2ccc(F)cc2)CC1,test_scaffolds
Fc1cccc(-c2nc3cnccn3c2NCc2cccs2)c1,test_scaffolds
CCC(C)(C)Nc1c(-c2cnc(N(C)C)nc2)nc2cnccn12,test_scaffolds
Cc1cnc(C(=O)NCc2nc(-c3ccncc3)n[nH]2)cn1,test_scaffolds
Cc1cccc(-c2ocnc2C(=O)NCCCn2ccnc2)c1,test_scaffolds
COc1cccc(-c2ocnc2C(=O)NCCCn2ccnc2)c1,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2nc(-c3ccncc3)n[nH]2)c(C)[nH]1,test_scaffolds
O=C(Cn1nnc2ccccc21)N1CCC(c2ccncc2)CC1,test_scaffolds
O=C(NC1CC2(CCCC2)Oc2ccccc21)c1ccc(=O)[nH]n1,test_scaffolds
O=C1CCCN1CC(=O)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
Cc1nn(C)cc1C(=O)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
Cc1sc2nc(C)n3c(=O)n(CC(=O)NC4CC4)nc3c2c1C,test_scaffolds
Cc1nc2ccccc2c2nn(CC(=O)NC3CC3)c(=O)n12,test_scaffolds
CC(C)C(Cn1nnc2ccccc21)NC(=O)c1cc2ncccn2n1,test_scaffolds
CC(Cn1nnc2ccccc21)NC(=O)c1cc(=O)c2ccccc2o1,test_scaffolds
CC(C)c1nc2ccccc2c2nn(CC(=O)NC3CC3)c(=O)n12,test_scaffolds
CC1CCc2c(sc3ncn4c(=O)n(CCC(N)=O)nc4c23)C1,test_scaffolds
O=C(c1n[nH]c2c1CCC2)N1CCn2c(CO)nnc2C1,test_scaffolds
O=c1n(Cc2ccccc2F)nc2c3ccccc3nc(C3CC3)n12,test_scaffolds
Cc1cc(C)nc(N2CCC(CNC(=O)c3ccccn3)CC2)n1,test_scaffolds
CCCn1nc(C)cc1NC(=O)c1ncoc1-c1ccc(F)cc1,test_scaffolds
O=C(c1ncoc1-c1ccc(F)cc1)N1CCOCC1,test_scaffolds
CC1CN(C(=O)c2ncoc2-c2ccc(F)cc2)CC(C)O1,test_scaffolds
COCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(C)cc1,test_scaffolds
CC(C)C(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1,test_scaffolds
COCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(OC)cc1,test_scaffolds
COc1ccc(-n2ncc3c2CCCC3NC(=O)C2CCCO2)cc1,test_scaffolds
COc1ccc(-n2ncc3c2CCCC3NC(=O)C2CCCC2)cc1,test_scaffolds
NC(=O)c1nc(-c2ccco2)nc2c1[nH]c(=O)n2CCc1ccccc1,test_scaffolds
O=C(Cc1ccccc1F)NCCn1nnn(-c2ccccc2)c1=O,test_scaffolds
COCCN(C(=O)C1CCC1)c1nc2c(s1)CCc1c-2cnn1C,test_scaffolds
CN(C(=O)c1ccncc1)c1nc2c(s1)CCc1c-2cnn1C,test_scaffolds
CN(C(=O)c1ccco1)c1nc2c(s1)CCc1c-2cnn1C,test_scaffolds
CN(C(=O)C1CCC1)c1nc2c(s1)CCc1c-2cnn1C,test_scaffolds
COc1ccc(CC(=O)NC2CC(C)(C)Cc3c2cnn3C)cc1,test_scaffolds
Cc1ccccc1CC(=O)NC1CC(C)(C)Cc2c1cnn2C,test_scaffolds
CC(C)C(NC(=O)c1cc(C2CC2)on1)c1cccs1,test_scaffolds
Nc1cc(-c2ccco2)nn(CC(=O)NC2CCCCCC2)c1=O,test_scaffolds
Nc1cc(-c2ccco2)nn(CC(=O)NCC2CCCO2)c1=O,test_scaffolds
Nc1cc(-c2ccco2)nn(CC(=O)N2CCOCC2)c1=O,test_scaffolds
CC1CN(C(=O)Cn2nc(-c3ccco3)cc(N)c2=O)CC(C)O1,test_scaffolds
CN(CCc1ccncc1)C(=O)c1[nH]nc2c1CCCCC2,test_scaffolds
CC1CCCN(C(=O)c2cc(-c3ccccn3)n[nH]2)C1C,test_scaffolds
O=C(NCc1cc(C2CC2)[nH]n1)C1(c2ccccc2F)CC1,test_scaffolds
Cn1cc(-c2cc(C(=O)NC3CCCOC3)n[nH]2)cn1,test_scaffolds
CC1CCc2n[nH]c(C(=O)NC(C)c3ccccc3)c2C1,test_scaffolds
CC1CCc2n[nH]c(C(=O)NCC(C)n3cncn3)c2C1,test_scaffolds
CC1CCc2n[nH]c(C(=O)NC(CO)c3ccccc3)c2C1,test_scaffolds
Cc1nc2ccc(C(=O)Nc3cnn(Cc4ccc(F)cc4)c3)cc2[nH]1,test_scaffolds
CCCc1cc(C(=O)NC(c2ccccc2)c2ccnn2C)[nH]n1,test_scaffolds
O=C(Cn1c(=O)oc2cc(Cl)ccc21)NCc1cc(C2CC2)[nH]n1,test_scaffolds
Cc1cccc(-c2noc(C)c2C(=O)NCCn2ccnc2C)c1,test_scaffolds
CCC(NC(=O)c1ccc2nc(C)[nH]c2c1)c1ccc(F)cc1,test_scaffolds
Cc1nc2ccc(C(=O)NC(c3cccs3)C(C)C)cc2[nH]1,test_scaffolds
CCC(C(=O)NCc1n[nH]c2c1CCCC2)n1cnc2ccccc21,test_scaffolds
CCc1nc2ccc(NC(=O)CCCn3nc(C)cc3C)cc2[nH]1,test_scaffolds
Cc1nc2cccc(NC(=O)c3cnc(C(C)(C)C)nc3)c2[nH]1,test_scaffolds
O=C(NCCNC(=O)c1[nH]nc2c1CCCCC2)c1ccccn1,test_scaffolds
CCC(Cn1c(=O)oc2cccnc21)NC(=O)C1CC1,test_scaffolds
O=C1COc2ccc(S(=O)(=O)NCCc3ccncc3)cc2N1,test_scaffolds
O=C1COc2ccc(S(=O)(=O)NCCCc3ccccn3)cc2N1,test_scaffolds
CN(CCc1ccncc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
O=C(Cn1c(-c2cccs2)cc2cccnc21)N1CCCCC1,test_scaffolds
CCn1cc(CCC(=O)NC2CCCOC2)c2ccccc21,test_scaffolds
CC(=O)c1cn(CCC(=O)NC2CCCOC2)c2ccccc12,test_scaffolds
Cc1onc(-c2ccncc2)c1C(=O)NCCN1CCc2ccccc21,test_scaffolds
Cc1nn(C(C)CC(=O)NCCN2CCc3ccccc32)c(C)c1C,test_scaffolds
Cn1nc(C2CC2)cc1C(=O)NCCN1CCc2ccccc21,test_scaffolds
Cc1cccc(-c2noc(C)c2C(=O)NCCCc2ccccn2)c1,test_scaffolds
Cc1c(C(=O)NCCCc2ccccn2)oc2c(C)cccc12,test_scaffolds
O=C(NCCCc1ccccn1)c1cccc(N2CCCC2=O)c1,test_scaffolds
CC(Cc1cccs1)NC(=O)c1cccc(-n2cnnc2)c1,test_scaffolds
C=CCOc1ccccc1NC(=O)c1cccc(-n2cnnc2)c1,test_scaffolds
C=CCC(=O)NCC1Cc2cc(C)cc(-c3ccccn3)c2O1,test_scaffolds
O=C(Cn1nc(-c2nccc3ccccc23)oc1=O)N1CCCCC1,test_scaffolds
Cc1cc(C)c2c(NCc3cn(C)nc3C)n[nH]c2n1,test_scaffolds
Cc1cc2ncc3c(n2n1)CC1CCC3N1C(=O)c1cnn(C)c1C,test_scaffolds
Cc1cc(-c2cnc(N3CCCC(O)C3)nc2-c2cccs2)on1,test_scaffolds
O=C(C1CC1)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1,test_scaffolds
O=C(C1CCCO1)N1CCC(n2nnc(-c3ccc(F)cc3)n2)CC1,test_scaffolds
COC(=O)C1CCc2ccccc2N1C(=O)C1CC1,test_scaffolds
COc1ccc(C2CCN(C(=O)c3cc(F)cc(F)c3)CC2O)cc1,test_scaffolds
O=C(c1cccnc1)C1CCN(C(=O)c2cc(F)cc(F)c2)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCC(C(=O)c3cccnc3)CC2)c(=O)[nH]1,test_scaffolds
COC(=O)C1CN(C(=O)c2ccc(CO)o2)CC1c1ccc(F)cc1,test_scaffolds
COC(=O)C1CN(C(=O)c2ccco2)CC1c1ccc(F)cc1,test_scaffolds
O=C(Cc1ccsc1)NCCn1nc(-c2cccs2)ccc1=O,test_scaffolds
Cc1cc(C(C)(C)C)oc1C(=O)N1CCn2c(nnc2C2CC2)C1,test_scaffolds
CSc1nnc(CNC(=O)c2cccs2)n1-c1ccc(F)cc1,test_scaffolds
O=C(c1cc(=O)c(OCc2ccccc2)c[nH]1)N1CCc2ccccc21,test_scaffolds
Cn1nc(C(=O)N2CCc3ccccc3C2)ccc1=O,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)Nc1ccc2c(c1)OCC(=O)N2,test_scaffolds
COc1ccccc1-c1nnc(SCC(=O)N2CCCC(C)C2)o1,test_scaffolds
O=C(CSc1nnc(-c2ccccc2F)o1)Nc1cccc(O)c1,test_scaffolds
Cc1cccc(-c2nnc(SCC(=O)Nc3cccc(O)c3)o2)c1,test_scaffolds
COc1cccc(-c2nnc(SCC(=O)Nc3ccccc3)o2)c1,test_scaffolds
COCC(=O)Nc1c(C)nc2ccc(Cl)cn2c1=O,test_scaffolds
Cc1ccc2nc(C)c(NC(=O)C(C)(C)C)c(=O)n2c1,test_scaffolds
Cc1ccc2nc(C)c(NC(=O)CC(C)(C)C)c(=O)n2c1,test_scaffolds
CCCC(=O)Nc1c(C)nc2ccc(C)cn2c1=O,test_scaffolds
CCOC(=O)CCC(=O)Nc1c(C)nc2ccc(C)cn2c1=O,test_scaffolds
Cc1ccc2nc(C)c(NC(=O)CC3CCCC3)c(=O)n2c1,test_scaffolds
CCC(CC)C(=O)Nc1c(C)nc2ccc(C)cn2c1=O,test_scaffolds
COCC(=O)Nc1c(C)nc2ccc(C)cn2c1=O,test_scaffolds
CCCCC(=O)Nc1c(C)nc2ccc(C)cn2c1=O,test_scaffolds
CCOCC(=O)Nc1c(C)nc2ccc(C)cn2c1=O,test_scaffolds
CC(C(=O)NCC1CCCO1)n1nc(-c2ccco2)cc(N)c1=O,test_scaffolds
CN(C(=O)c1cccs1)c1nc2c(s1)CCc1occc1-2,test_scaffolds
CCCc1nn(CC(=O)NC2CC2)c(=O)c2cc3ccsc3n12,test_scaffolds
O=C(Cn1nc2c3ccccc3ncn2c1=O)N1CCCCCC1,test_scaffolds
Cc1cc2ccccc2n2c(=O)n(CC(=O)NC3CCCCC3)nc12,test_scaffolds
CC(C)(C)OC(=O)N1CCCC1C(=O)c1nc2ccccc2s1,test_scaffolds
O=C(NC1CCCCC1)C1C=CCN1C(=O)c1cccs1,test_scaffolds
COc1ccc(NC(=O)C2C=CCN2C(=O)C2CC2)cc1,test_scaffolds
Cc1ccc(-c2cc(N)c(=O)n(CC(=O)NCC3CCCO3)n2)o1,test_scaffolds
CS(=O)(=O)N1CC=CC1C(=O)NCc1ccc(F)cc1,test_scaffolds
Cc1ccc(-c2cc(N)c(=O)n(CC(=O)N3CCOCC3)n2)o1,test_scaffolds
Cc1ccc(-c2cc(N)c(=O)n(CC(=O)N3CC(C)OC(C)C3)n2)o1,test_scaffolds
Cc1ccc(-c2cc(N)c(=O)n(CC(=O)NC3CCCCCC3)n2)o1,test_scaffolds
CCCc1cc(C(=O)Nc2nc(CC)c(C)s2)n(C)n1,test_scaffolds
Cc1ccnn1CCNC(=O)CCc1ccc(Cl)cc1,test_scaffolds
NC(=O)Cn1nc2c3ccccc3nc(Cc3ccccc3)n2c1=O,test_scaffolds
O=C1NC2(CCN(C(=O)c3cccs3)CC2)Oc2ccccc21,test_scaffolds
O=C(Cn1nc2oc3ccccc3n2c1=O)N1CCCCC1,test_scaffolds
CCn1c2cc(C)oc2c2cnn(Cc3ccccc3F)c(=O)c21,test_scaffolds
CCn1c2cc(C)oc2c2cnn(Cc3ccc(F)cc3)c(=O)c21,test_scaffolds
O=C(c1nccc2ccccc12)N1CCn2ncnc2C1,test_scaffolds
O=c1n(Cc2ccc(F)cc2)nc2c3ccccc3nc(C3CC3)n12,test_scaffolds
O=C1CCCN1CC(=O)N1CCCC(n2nnc3cc(F)ccc32)C1,test_scaffolds
O=C1COc2ccc(C(=O)C3CCN(C(=O)C4CCC4)CC3)cc2N1,test_scaffolds
Cc1cc(-c2cnc(N3CCCC3)nc2-c2ccc(C)o2)on1,test_scaffolds
CCc1cc(NCc2ccco2)n2nc3nc(C)cc(C)c3c2n1,test_scaffolds
Cc1nn(-c2ccccc2)c2[nH]c(=O)c(CNc3ccccc3F)cc12,test_scaffolds
Cn1nc(C2CCN(C(=O)c3ccccn3)CC2)c2cccnc21,test_scaffolds
Cn1nc(C2CCN(C(=O)C3CCOCC3)CC2)c2cccnc21,test_scaffolds
Cc1noc(-c2cnc(N3CCCC3)nc2-c2ccco2)c1C,test_scaffolds
Cc1cc(-c2cnc(NCCc3c(C)noc3C)nc2C(C)C)on1,test_scaffolds
O=C(C1CC=CCC1)N1CCC(c2noc(-c3cccnc3)n2)CC1,test_scaffolds
O=C(CCn1c(C(F)F)cc2cccnc21)NC1CCCCC1,test_scaffolds
Cc1cc2c(cc1C)OC1(C=C2)CCN(C(=O)N2CCOCC2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCCC(c3cc4ccccc4cn3)C2)cs1,test_scaffolds
c1ccc(-c2nnc(-c3ccco3)c(-c3ccco3)n2)cc1,test_scaffolds
Cc1cc(C)nc(N2CCCN(C(=O)c3ccccc3Cl)CC2)n1,test_scaffolds
Cc1ccc2c(c1)oc(=O)n2CCNC(=O)c1snnc1C,test_scaffolds
Cc1ccc2c(c1)oc(=O)n2CCNC(=O)CCc1c(C)noc1C,test_scaffolds
Cn1c(CNC(=O)C2CCCCC2)nnc1SCc1ccccn1,test_scaffolds
CCCN1CCN(C(=O)CCC2CCCC2)CCC1=O,test_scaffolds
CC(=O)c1cc(C(=O)NC(C)c2nc(-c3cccnc3)n[nH]2)cs1,test_scaffolds
CC(=O)c1cc(C(=O)NCCc2nc(-c3cccnc3)n[nH]2)cs1,test_scaffolds
CC(NC(=O)C1(C)CCCO1)c1nc(-c2ccncc2)n[nH]1,test_scaffolds
COC1CCN(C(=O)c2coc(COc3cccc(F)c3)n2)CC1,test_scaffolds
CCCc1cc(CNC(=O)C2C=CCN2S(C)(=O)=O)on1,test_scaffolds
CCCc1cc(CNC(=O)c2cccc(N3CCCC3=O)c2)on1,test_scaffolds
COCC1CCCN(C(=O)c2coc(COc3ccccc3)n2)C1,test_scaffolds
CC(=O)c1cc(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)cs1,test_scaffolds
CC1(C)C(=O)OCCN1C(=O)CCc1ccccc1,test_scaffolds
CC(C)c1cc(C(=O)NC(c2ccccc2)c2ccnn2C)n(C)n1,test_scaffolds
O=C(NCCn1cccn1)c1cn(Cc2ccccc2Cl)nn1,test_scaffolds
CCc1nc(N2CCCC2)ncc1C(=O)NC1CCCOC1,test_scaffolds
Cc1ccc(F)cc1S(=O)(=O)N1CCOC(Cc2ccccc2)C1,test_scaffolds
CCC(CC(=O)NC1CCCOC1)c1c[nH]c2ccccc12,test_scaffolds
CN(C)c1nc2nonc2nc1N(C)Cc1cnccn1,test_scaffolds
O=C(c1cccc(-n2cccn2)c1)N1CCc2nncn2CC1,test_scaffolds
O=C(NC1CC1)c1cc(N2CCCCS2(=O)=O)ccc1Cl,test_scaffolds
COc1ccccc1-c1cc(C(=O)NCCn2nc(C)nc2C)no1,test_scaffolds
O=C(CCOc1ccccc1)N1CCc2[nH]nc(-c3ccccc3)c2C1,test_scaffolds
O=C(NCCc1nc(-c2ccncc2)n[nH]1)C1Oc2ccccc2O1,test_scaffolds
Cc1c(CC(=O)N(C)C)c2c(n1CCc1ccccc1)CCCC2=O,test_scaffolds
CN(CCc1cn[nH]c1)c1nc2nonc2nc1N1CCCC1,test_scaffolds
O=C(NC1CCC(O)CC1)c1ccc2nc(C3CCCCC3)oc2c1,test_scaffolds
Cc1ccn(CCNC(=O)CCN2Cc3ccccc3C2=O)n1,test_scaffolds
Cc1ccn(CCNC(=O)Cn2cnc3sc(C)cc3c2=O)n1,test_scaffolds
COc1ccccc1CCNc1nc2nonc2nc1NC1CC1,test_scaffolds
CCCC(NC(=O)C1C=CCN1S(C)(=O)=O)c1cccs1,test_scaffolds
CC(C)C(NC(=O)C1C=CCN1S(C)(=O)=O)c1cccs1,test_scaffolds
CC(=O)c1cc(C(=O)NC(c2cccs2)C(C)C)cs1,test_scaffolds
COc1ccccc1-c1cc(C(=O)NCC(C)n2cncn2)no1,test_scaffolds
Cc1cc2oc(C(=O)NCC(C)n3cncn3)cc(=O)c2cc1C,test_scaffolds
O=C(Nc1cccc(-c2csnn2)c1)C1Oc2ccccc2O1,test_scaffolds
Cc1oc2ccc(O)cc2c1C(=O)NCc1nc(-c2ccccc2)no1,test_scaffolds
Cn1nc(C2CC2)cc1C(=O)NCc1nc(-c2ccccc2)no1,test_scaffolds
O=C(NCc1noc(-c2ccccc2)n1)C1Oc2ccccc2O1,test_scaffolds
COCCN1CC(C(=O)NCCc2sccc2C)CCC1=O,test_scaffolds
Cc1ncc(C(=O)NCc2noc(-c3ccccc3)n2)c(C)n1,test_scaffolds
CC(C)(C)c1ncc(C(=O)NCc2noc(-c3ccccc3)n2)cn1,test_scaffolds
CSc1ncc(C(=O)NCc2noc(-c3ccccc3)n2)cn1,test_scaffolds
COc1ccc(OCCNc2nncc(=O)n2N)cc1,test_scaffolds
O=C(NCCCC1CCOC1)c1cnn(-c2ccc(F)cc2)c1,test_scaffolds
C=CCOc1ccccc1NC(=O)c1cnc(C(C)(C)C)nc1,test_scaffolds
C=CCOc1ccccc1NC(=O)c1cnc(SC)nc1,test_scaffolds
COc1cccc(OCc2nc(C(=O)NC3CCCCC3)co2)c1,test_scaffolds
COc1ccc(CCN2CC(NC(=O)c3ccccn3)CC2=O)cc1,test_scaffolds
COCCCNc1nc2nonc2nc1NC1CCCC1,test_scaffolds
Cc1cccc2nc(CN(C)c3nncc(-c4ccccc4F)n3)[nH]c12,test_scaffolds
O=C(NC1CC(=O)N(Cc2cccc3ccccc23)C1)C1CCCC1,test_scaffolds
CCn1cc(C(=O)N2CCc3[nH]nc(-c4ccccc4F)c3C2)cn1,test_scaffolds
CCc1cc(CNC(=O)c2cc(COc3ccc(C)nc3)on2)on1,test_scaffolds
Cc1c(C(=O)Nc2ccc3c(c2)CCC3)sc2ncn(C)c(=O)c12,test_scaffolds
CCOc1ccccc1CNc1nc(C)c(-c2ccn(C)n2)s1,test_scaffolds
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCc2sccc2C1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)N1CCc2sccc2C1,test_scaffolds
O=C(c1ccc2ncsc2c1)N1CCc2sccc2C1,test_scaffolds
COc1ccc(OCC(=O)N2CCc3sccc3C2)cc1,test_scaffolds
O=C(c1ccc2[nH]cnc2c1)N1CCc2sccc2C1,test_scaffolds
N#Cc1ccccc1OCC(=O)N1CCc2sccc2C1,test_scaffolds
O=C(NCCC(=O)N1CCc2sccc2C1)c1cccs1,test_scaffolds
O=C(NCC(=O)N1CCc2sccc2C1)c1ccc2c(c1)OCO2,test_scaffolds
O=C(c1cnn(-c2ccccc2)c1)N1CCc2sccc2C1,test_scaffolds
O=C(c1n[nH]c2ccccc12)N1CCc2sccc2C1,test_scaffolds
O=C(c1nn(-c2ccccc2)c2c1CCC2)N1CCc2sccc2C1,test_scaffolds
CCN1CCN(C(=O)C2(c3ccc(Cl)cc3)CCC2)CCC1=O,test_scaffolds
CC(=O)NCC1Cc2cccc(-c3ncccc3C)c2O1,test_scaffolds
O=C(C1CCCO1)N1CCC(c2onc3c2CCCCC3)CC1,test_scaffolds
CC(=O)N1CCc2cc(-c3cc4ccccn4c3)ccc21,test_scaffolds
CC(=O)Nc1ccc(C#CC2(NC(=O)C3CC3)CCCCC2)cn1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N2CCOC(Cn3ccnc3)C2)cc1,test_scaffolds
Cn1ncc2c1CCCN(C(=O)COc1ccc(C(C)(C)C)cc1)C2,test_scaffolds
CC(C)C(=O)NC1CC(C)(C)Cc2nc(-c3cccnc3)ncc21,test_scaffolds
CC(C)N(C(=O)Cn1c(C(F)F)cc2cccnc21)C(C)C,test_scaffolds
CC(C)c1ccccc1OCC(=O)N1CCCc2c(cnn2C)C1,test_scaffolds
CC(C)n1cc(C(=O)N2CCCC2c2nc3ccccc3[nH]2)cn1,test_scaffolds
CC(C)n1cc(C(=O)N2CCCCC2c2nc3ccccc3[nH]2)cn1,test_scaffolds
COCC(C)NC(=O)CCn1ccc2ccncc21,test_scaffolds
COCC(C)NC(=O)Cn1c(C(F)F)cc2cccnc21,test_scaffolds
COc1ccc(C(C)NC(=O)CCn2ccc3ccncc32)cc1,test_scaffolds
CC1(C)Cc2nc(-c3cccnc3)ncc2C(NC(=O)C(C)(C)C)C1,test_scaffolds
CC1(C)Cc2nc(-c3cccnc3)ncc2C(NC(=O)c2ccco2)C1,test_scaffolds
CCn1cc(C(=O)N2CCCCC2c2nc3ccccc3[nH]2)c(C)n1,test_scaffolds
COc1ccc(-c2ocnc2C(=O)NCCCn2ccnc2)cc1,test_scaffolds
Cc1nn(C)cc1C(=O)N1CCCCC1c1nc2ccccc2[nH]1,test_scaffolds
Cc1cc(C(F)(F)F)c2c(NCc3ccncc3)n[nH]c2n1,test_scaffolds
Cc1cc(C(F)(F)F)c2c(NCc3cnn(C)c3C)n[nH]c2n1,test_scaffolds
Cc1cc(C)c2c(NCc3ccc(C)o3)n[nH]c2n1,test_scaffolds
c1cncc(-c2nc(NCCc3c[nH]cn3)ncc2-c2cccs2)c1,test_scaffolds
O=C(NCCCn1ccnc1)c1ncoc1-c1ccccc1,test_scaffolds
O=C(c1ccccn1)N1CCC(c2n[nH]c3ncccc23)CC1,test_scaffolds
O=C(c1cnn2cccnc12)N1CCn2cc(C(F)(F)F)nc2C1,test_scaffolds
CC1CCCCN1C(=O)CCn1c(-c2cccnc2)cc2cccnc21,test_scaffolds
CCN(CC)C(=O)Cn1c(C2CCCO2)cc2cccnc21,test_scaffolds
CN(C)c1cccc(C(=O)N2CCC(c3ccccc3)C(O)C2)c1,test_scaffolds
COCCNC(=O)Cn1c(C2CCCO2)cc2cccnc21,test_scaffolds
COc1ccc(-c2cc3cccnc3n2CC(=O)N2CCCC2)cc1,test_scaffolds
CS(=O)(=O)c1cccnc1C1CCN(C(=O)c2cccnc2)CC1,test_scaffolds
Cc1occc1-c1nc(NCc2ccco2)ncc1-c1ccccn1,test_scaffolds
Cc1occc1-c1nc(NCc2cccs2)ncc1-c1ccncc1,test_scaffolds
Cc1cnc2c(c1)cc(C1CCOCC1)n2CC(=O)NC1CCCC1,test_scaffolds
Cc1ccc(CNc2ncc(-c3ccccn3)c(-c3ccoc3C)n2)o1,test_scaffolds
CC(C)c1cc(C(=O)N2C3CCC2CC(O)(c2ccnn2C)C3)on1,test_scaffolds
Cc1noc(C)c1C(=O)N1C2CCC1CC(O)(c1ccnn1C)C2,test_scaffolds
O=C(CCc1ccccc1)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
CN1C(=O)COc2ccc(NC(=O)CCc3ccccc3)cc21,test_scaffolds
COc1cc(Nc2ccc(NC(=O)c3ccccc3)cc2)nc(C)n1,test_scaffolds
O=C1NCC2(CCN(C(=O)c3ccccn3)CC2)Oc2ccccc21,test_scaffolds
Cn1ccc(C(=O)NC(Cc2cccs2)c2nccs2)n1,test_scaffolds
COCCc1nc2ccc(C(=O)NCC(F)(F)F)cc2o1,test_scaffolds
O=C(NCCC1=CCCCC1)c1cn(CCc2ccccc2)nn1,test_scaffolds
CCOC(=O)C1CCCN(S(=O)(=O)c2cccc3cnccc23)C1,test_scaffolds
O=S(=O)(NC1CCCC1)c1cccc2cnccc12,test_scaffolds
O=S(=O)(NCc1cccnc1)c1cccc2cnccc12,test_scaffolds
Cc1ccc(C(=O)NC2CC(=O)N(CC3CCCCC3)C2)cn1,test_scaffolds
O=C(NC(Cc1ccsc1)c1ccccn1)c1ccc(=O)[nH]c1,test_scaffolds
O=C(CCOc1ccccc1)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
CC1Oc2ccc(NC(=O)CCOc3ccccc3)cc2NC1=O,test_scaffolds
COc1cn(CC(=O)Nc2ccc3c(c2)OCO3)c(CO)cc1=O,test_scaffolds
CC(C)Cn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
CC(C)Cn1c(N2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
CC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
CC1CCc2nn(CCNC(=O)Cc3cccs3)c(=O)cc2C1,test_scaffolds
COc1ccc(-n2ncc3c2CCCN(C(=O)C2CC2)C3)cc1,test_scaffolds
Cc1noc(C)c1-c1nc(-c2ccccn2)ncc1-c1cnccn1,test_scaffolds
Cn1cc(C(=O)NC(Cc2cccs2)c2ccccn2)ccc1=O,test_scaffolds
O=C(Cc1cccc2ccccc12)Nc1nnc(-c2ccno2)o1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3ccno3)o2)no1,test_scaffolds
CC1(C)C(=O)NCCN1C(=O)c1ccc2c(c1)OCO2,test_scaffolds
Cn1ncc2c1CCCN(C(=O)COc1ccccc1F)C2,test_scaffolds
COc1ccc(C(=O)NCc2cc(-c3ccccc3)on2)cc1OC,test_scaffolds
COc1cc(OC)cc(C(=O)NCc2cc(-c3ccccc3)on2)c1,test_scaffolds
O=C(NCc1cc(-c2ccccc2)on1)c1cccc(F)c1,test_scaffolds
O=C(NCc1cc(-c2ccccc2)on1)c1ccc(F)cc1,test_scaffolds
O=C(NCc1cc(-c2ccccc2)on1)c1c(F)cccc1F,test_scaffolds
O=C(NCc1cc(-c2ccccc2)on1)c1ccc(F)c(F)c1,test_scaffolds
O=C(COc1ccccc1)NCc1cc(-c2ccccc2)on1,test_scaffolds
O=C(COc1ccccc1F)NCc1cc(-c2ccccc2)on1,test_scaffolds
O=C(COc1ccc(F)cc1)NCc1cc(-c2ccccc2)on1,test_scaffolds
O=C(Cc1ccccc1)NCc1cc(-c2ccccc2)on1,test_scaffolds
COc1ccc(CC(=O)NCc2cc(-c3ccccc3)on2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCc1cc(-c2ccccc2)on1,test_scaffolds
CS(=O)(=O)N1CCc2cc(-c3cc4ccccn4c3)ccc21,test_scaffolds
O=C(Cc1ccccc1)NCc1cc(-c2cccs2)on1,test_scaffolds
COc1ccc(CC(=O)NCc2cc(-c3cccs3)on2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCc1cc(-c2cccs2)on1,test_scaffolds
Cc1cccc(CC(=O)NCc2cc(-c3cccs3)on2)c1,test_scaffolds
O=C(NCc1cc(-c2cccs2)on1)c1ccco1,test_scaffolds
Cc1cc(OCC(=O)N2CCCc3c(cnn3C)C2)ccc1Cl,test_scaffolds
O=C(CC1CSc2nccc(=O)n21)N1CCc2ccccc2C1,test_scaffolds
O=C(CC1CSc2nccc(=O)n21)Nc1ccc(F)cc1,test_scaffolds
O=C(CC1CSc2nccc(=O)n21)Nc1ccccc1Cl,test_scaffolds
Cc1cccc(NC(=O)CC2CSc3nccc(=O)n32)c1C,test_scaffolds
COc1ccc(NC(=O)CC2CSc3nccc(=O)n32)cc1OC,test_scaffolds
COc1ccc(OC)c(NC(=O)CC2CSc3nccc(=O)n32)c1,test_scaffolds
Cc1ccc(NC(=O)CC2CSc3nccc(=O)n32)cc1Cl,test_scaffolds
O=C(CC1CSc2nccc(=O)n21)Nc1ccc(F)c(F)c1F,test_scaffolds
Cc1ccc(OCCCC(=O)N2CCCc3c(cnn3C)C2)c(C)c1,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)N1CCc2ccccc2C1,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(C(C)C)cc1,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1cccc(Cl)c1,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(F)cc1F,test_scaffolds
Cc1cc(C)cc(NC(=O)CC2CSc3nc(C)cc(=O)n32)c1,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(C)c(Cl)c1,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccncc1,test_scaffolds
Cc1cnc2n(c1=O)C(CC(=O)Nc1ccc(C(C)C)cc1)CS2,test_scaffolds
COc1ccc(NC(=O)CC2CSc3ncc(C)c(=O)n32)cc1,test_scaffolds
Cc1cnc2n(c1=O)C(CC(=O)Nc1ccc(F)c(F)c1)CS2,test_scaffolds
CCCC(=O)NC1CC(C)(C)Cc2nc(-c3cccnc3)ncc21,test_scaffolds
Cc1nn(C)cc1S(=O)(=O)NCCCN(C)c1ccccc1,test_scaffolds
CC1CC1C(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1,test_scaffolds
CC1CC1C(=O)N1CCC(c2noc(-c3ccc(O)nc3)n2)CC1,test_scaffolds
CCC(=O)N1CCc2cc(-c3cc4ccccn4c3)ccc21,test_scaffolds
CC(=O)N1CCC2(CC1)CC(O)c1cc(C)c(C)cc1O2,test_scaffolds
CCCN(CC1CCCO1)C(=O)c1sc2ncn(C)c(=O)c2c1C,test_scaffolds
Cc1ncoc1C(=O)NCC1Cc2cccc(-c3ccncc3)c2O1,test_scaffolds
CN1C(=O)CCC12CCN(C(=O)Cc1c(F)cccc1Cl)CC2,test_scaffolds
Cc1nc(NCc2ccco2)sc1-c1ccn(-c2ccccc2)n1,test_scaffolds
O=C(CSc1nnc(COc2ccccc2)o1)N1CCCCCC1,test_scaffolds
Cc1cccc(OCC(=O)Nc2noc3ccccc23)c1,test_scaffolds
COc1ccccc1OC(C)C(=O)Nc1noc2ccccc12,test_scaffolds
Cc1ccc(-c2ccc3c(N)c(C(N)=O)sc3n2)cc1,test_scaffolds
Cc1cc(-c2cnc(NCC3CCCO3)nc2-c2ccoc2C)on1,test_scaffolds
c1cncc(-c2nc(NC3CC3)ncc2-c2ccsc2)c1,test_scaffolds
Cc1c(C(=O)N2CCCC(c3cnccn3)C2)oc2c(F)cccc12,test_scaffolds
O=C(NC(Cc1ccccc1)C(O)c1nccs1)C1CC=CCC1,test_scaffolds
Cc1csc2nc3n(c(=O)c12)CCN(C(=O)c1cccnc1)CC3,test_scaffolds
COc1cc(-c2cnc(N(C)C)nc2-c2ccco2)nc(OC)n1,test_scaffolds
Cn1nc(C2CCCN(C(=O)c3ccncc3)C2)c2cccnc21,test_scaffolds
Cn1nc(C2CCCN(C(=O)C3CCCC3)C2)c2cccnc21,test_scaffolds
Cc1nc(C2CCN(C(=O)c3cccnc3)CC2)c2cccnc2n1,test_scaffolds
CC(C)(C)c1n[nH]c(SCC(=O)Nc2sccc2C#N)n1,test_scaffolds
CC(C)(C)c1n[nH]c(SCc2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
Cc1cc(C(=O)CSc2nc(C(C)(C)C)n[nH]2)c(C)n1C,test_scaffolds
Cc1cccc2c(=O)[nH]c(CSc3nc(C(C)(C)C)n[nH]3)nc12,test_scaffolds
c1ccc(-c2noc(CSc3ncn(-c4ccccc4)n3)n2)cc1,test_scaffolds
OC(COc1ccccc1)CSc1ncn(-c2ccccc2)n1,test_scaffolds
c1ccc(Cn2nnnc2CSc2ncn(-c3ccccc3)n2)cc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCCC1C(=O)N1CCOCC1,test_scaffolds
CC(C)NC(=O)c1nnn(-c2ccc(Cl)cc2)c1-c1ccco1,test_scaffolds
C=CCNC(=O)c1nnn(-c2ccc(Cl)cc2)c1-c1ccco1,test_scaffolds
COCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(C)cc1,test_scaffolds
COc1ccc(-n2nnnc2SCCC(=O)NC2CCCC2)cc1,test_scaffolds
C=CCNC(=O)c1nnn(-c2ccc(C)cc2)c1-c1ccco1,test_scaffolds
O=C(NC1CCCC1)c1nnn(-c2ccccc2)c1-c1ccco1,test_scaffolds
COc1ccccc1CNC(=O)c1cc2ccccc2c(=O)s1,test_scaffolds
O=C(NCC1CCCO1)c1cc2ccccc2c(=O)s1,test_scaffolds
CCCc1c(C(=O)Nc2nnc(CC)s2)nnn1-c1ccccc1,test_scaffolds
CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(C)cc1,test_scaffolds
CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1ccco1,test_scaffolds
Cc1ccc(-n2nnc(C(=O)NCCO)c2-c2ccco2)cc1,test_scaffolds
CCCCNC(=O)c1nnn(-c2ccc(C)cc2)c1-c1ccco1,test_scaffolds
CCCNC(=O)c1nnn(-c2ccc(C)cc2)c1-c1ccco1,test_scaffolds
Cc1ccc(-n2nnc(C(=O)NC(C)C)c2-c2ccco2)cc1,test_scaffolds
COC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)c1,test_scaffolds
CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccccc1,test_scaffolds
CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1,test_scaffolds
CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(OC)cc1,test_scaffolds
CCCNC(=O)c1nnn(-c2ccccc2)c1-c1ccco1,test_scaffolds
O=C(NCc1ccco1)c1nnn(-c2ccccc2)c1-c1ccco1,test_scaffolds
c1coc(-c2nnc(-c3cc4ccccc4o3)o2)c1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccc(OC)s2)s1,test_scaffolds
CCC(Cn1ncc2ccccc2c1=O)NC(=O)c1ccccn1,test_scaffolds
CCC(Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)C1CC1,test_scaffolds
CCC(Cn1nc(-c2ccc(OC)cc2)ccc1=O)NC(=O)C1CC1,test_scaffolds
CCc1c(C)nc(N2CCN(S(C)(=O)=O)CC2)[nH]c1=O,test_scaffolds
CCc1cc(N2CCOCC2)nc(C2CCN(C(=O)C3CC3)CC2)n1,test_scaffolds
CCN(CC)C(=O)c1cn(C2CCC(NC(=O)C3CC3)CC2)nn1,test_scaffolds
Cc1nc(NCc2c(F)cccc2F)sc1-c1ccn(C)n1,test_scaffolds
CCC(C)C(=O)NCC1Cc2cccc(-c3ncccn3)c2O1,test_scaffolds
CC1(CCC(=O)NCc2csc(-c3cccs3)n2)CCC(=O)N1,test_scaffolds
CSc1ncc(C(=O)N(CCO)CC2CC3C=CC2C3)cn1,test_scaffolds
C=CCC1(CC=C)CCN1C(=O)COc1ncnc2ccccc12,test_scaffolds
COc1cc(C(=O)Nc2nc3c(s2)CCc2c-3cnn2C)ccn1,test_scaffolds
Cc1cc(C(=O)N2CCCC(c3noc(-c4ccccn4)n3)C2)on1,test_scaffolds
Cc1cc(=O)[nH]c(SCCOc2ccccc2)n1,test_scaffolds
COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(C)=O,test_scaffolds
COc1cccc2c(NC(=O)c3cccnc3)cc(C)nc12,test_scaffolds
O=C(NCCNC(=O)c1c[nH]c2ccccc12)c1ccc2[nH]ccc2c1,test_scaffolds
O=C(NCCNC(=O)c1c[nH]c2ccccc12)c1cccnc1,test_scaffolds
CC(Cc1ccco1)NC(=O)COc1cccc2[nH]ccc12,test_scaffolds
CC(C)C(=O)N1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1,test_scaffolds
CC1(C)CC(N(Cc2ccco2)C(=O)Oc2ccccc2)CCO1,test_scaffolds
CCN(C)c1nc2nonc2nc1NC1CCCC1,test_scaffolds
CN(CCOc1ccccc1)C(=O)C1CCC(=O)N(C2CCCC2)C1,test_scaffolds
C=CCCC(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,test_scaffolds
COc1cccc(OC)c1-c1cnnc(NCCn2cccn2)n1,test_scaffolds
Cc1nonc1CC(=O)N1CCCC(CO)(CCc2ccccc2)C1,test_scaffolds
O=C(C1CCCCCC1)N1CCC2(CCCN(CC3CC3)C2=O)C1,test_scaffolds
O=C(NC1CCOC1=O)c1ccc2nc(C3CCCCC3)oc2c1,test_scaffolds
Cc1c(C(C)NC(=O)c2ccncc2)cnn1-c1cccc(F)c1,test_scaffolds
Cc1cc(C(=O)N2CCOC(Cc3ccccc3Cl)C2)nn1C,test_scaffolds
O=C1CCC(C(=O)N2CCOCC2)CN1CCc1cccc(F)c1,test_scaffolds
O=C(c1ccoc1)N1CCCC(CO)(CCCc2ccccc2)C1,test_scaffolds
COc1ccc(-c2cnnc(N(C)Cc3ccsc3)n2)cc1F,test_scaffolds
O=C(NC1CC(=O)N(CCCc2ccccc2)C1)c1cnccn1,test_scaffolds
CC#CC(=O)NC1CC(=O)N(CC2CCCCC2)C1,test_scaffolds
COc1ccnc(CN(C)C(=O)C2CCN(c3ccccc3)C2=O)c1,test_scaffolds
Cc1cc(C(=O)N2CCc3onc(-c4ccccc4)c3C2)no1,test_scaffolds
Cc1cnccc1CNC(=O)c1cc(Cn2ccc3ccccc32)[nH]n1,test_scaffolds
Cc1ccccc1-c1cnnc(N(C)Cc2nc3ccc(F)cc3[nH]2)n1,test_scaffolds
COc1ccc(C(=O)NCc2cccnc2-n2ccnc2)c(OC)n1,test_scaffolds
O=C(NCCc1cscn1)C1CCC(=O)N(CC2CCCCC2)C1,test_scaffolds
Fc1ccc(-c2cnnc(NCCCn3ccnc3)n2)cc1,test_scaffolds
O=C(NCc1cccnc1)c1cn(Cc2cccc(Cl)c2)nn1,test_scaffolds
Cc1ccccc1Oc1ncccc1CNC(=O)c1ccco1,test_scaffolds
Cc1nccn1CCN(C)c1nc2nonc2nc1NC1CC1,test_scaffolds
Cc1nc2ccccc2n1Cc1cc(C(=O)N(C)CCC(C)C)no1,test_scaffolds
CC#CC(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,test_scaffolds
O=C(NCCc1cn2ccccc2n1)c1cn(CC2CCCO2)nn1,test_scaffolds
O=C(c1cc(COc2ccc3c(c2)OCO3)[nH]n1)N1CCCC1,test_scaffolds
O=C(NCc1cccnc1Oc1ccccc1)C1CCOCC1,test_scaffolds
COCC1CCN(C(=O)c2coc(COc3ccc(F)cc3)n2)CC1,test_scaffolds
O=C(c1cc(COc2ccc3c(c2)OCO3)[nH]n1)N1CCCC1CO,test_scaffolds
CCC(COC)NC(=O)c1cc(Cn2c(C)nc3ccccc32)on1,test_scaffolds
CN1CCCC2(CCN(C(=O)c3n[nH]c4ccccc34)C2)C1=O,test_scaffolds
O=C(CC(c1ccccc1)c1ccccc1F)NCc1ccncc1,test_scaffolds
Fc1ccc(-c2cnnc(NCCCOc3cccnc3)n2)cc1,test_scaffolds
O=C(NCc1cccnc1Oc1ccccc1)c1ccccn1,test_scaffolds
O=C(Cc1cccnc1)N1CCCC(Nc2ccc(F)c(F)c2)C1,test_scaffolds
Cc1cc(=O)[nH]c(SCC(=O)N2CC3(C)CC2CC(C)(C)C3)n1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)CSc1nccc(=O)[nH]1,test_scaffolds
O=C(NCC1CCCN(C(=O)c2ccoc2)C1)c1ccc(F)cc1,test_scaffolds
COc1cccc(CN2CC(C(=O)N3CCCCCC3)CCC2=O)c1,test_scaffolds
CN(Cc1cccc2ncccc12)c1nncc(-c2ccc(F)cc2)n1,test_scaffolds
O=C(C1CC2C=CC1C2)N1CCc2onc(-c3ccccc3F)c2C1,test_scaffolds
O=C(NCCN1CCNC1=O)c1cn(CCc2ccccc2)nn1,test_scaffolds
COCCC(=O)NC1CC(=O)N(CC2CCCCC2)C1,test_scaffolds
COCC1CCCN(C(=O)c2cc(Cn3ccnc3C(C)C)[nH]n2)C1,test_scaffolds
CC(C)n1cc(C(=O)N2CCc3[nH]nc(-c4ccccc4)c3C2)cn1,test_scaffolds
O=C(c1cnc[nH]1)N1CCOC(CC2CCCCC2)C1,test_scaffolds
O=C(c1cc(COc2ccc3c(c2)OCO3)[nH]n1)N1CCOCC1,test_scaffolds
O=C(NCc1cccnc1-n1cnc2ccccc21)c1ccoc1,test_scaffolds
CN(C)c1ccccc1C(=O)N1CCOC(Cc2ccccc2)C1,test_scaffolds
O=C(NCc1cccnc1)c1cn(Cc2ccccc2Cl)nn1,test_scaffolds
Cc1ccc(NC2CCCN(C(=O)c3cccnc3)C2)cc1C,test_scaffolds
Cc1cc(-c2nn3c(-c4cnccn4)nnc3s2)c2ccccc2n1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)N(CCO)Cc1ccccc1,test_scaffolds
COC(=O)COc1nc(-c2ccco2)c2c(c1C#N)CCC2,test_scaffolds
O=C(Nc1cccnc1)N(CC1CC1)c1ccc(F)cc1,test_scaffolds
O=C(NC1CCCCC1)c1nc(-c2ccc3cc[nH]c3c2)no1,test_scaffolds
C=CCOc1nc(-c2ccco2)c2c(c1C#N)CCC2,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2cccc(O)c2)CC1=O,test_scaffolds
O=C(Cn1ccc2cc(Br)ccc21)Nc1cccc(O)c1,test_scaffolds
O=C(Cc1cnc(-c2ccccc2F)s1)NCc1cccnc1,test_scaffolds
CC(C)Cc1csc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1-n1cnnn1,test_scaffolds
O=C(NCCc1ccccc1)c1cc(F)ccc1-n1cnnn1,test_scaffolds
O=C(CCNc1ncnc2[nH]cnc12)Nc1cccnc1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)c1nc(-c2ccccn2)no1,test_scaffolds
Cc1ccnc(NC(=O)c2cccc(-n3cnnn3)c2)c1,test_scaffolds
COCc1nn2c(N)c(C#N)cnc2c1-c1ccc(F)cc1,test_scaffolds
CSc1nc2ncc3c(=O)n(Cc4ccccn4)ccc3n2n1,test_scaffolds
O=C(Cn1ccc2ccc(F)cc21)NCC(O)c1ccccc1,test_scaffolds
O=C(CCNc1ncnc2[nH]cnc12)NC1CCCC1,test_scaffolds
CN(Cc1cccc2ccccc12)C(=O)c1nc(-c2ccccn2)no1,test_scaffolds
O=C(c1nc(-c2cccc3[nH]ccc23)no1)N1CCCC1,test_scaffolds
Cc1nc(-c2ccccc2Cl)sc1C(=O)NCc1cccnc1,test_scaffolds
COc1cc2oc(=O)cc(C)c2cc1CCC(=O)Nc1cccnc1,test_scaffolds
c1ccc(-c2cc(-c3nn4c(-c5cccnc5)nnc4s3)no2)cc1,test_scaffolds
N#Cc1cnc(SCC(=O)NCc2ccc3c(c2)OCO3)nc1N,test_scaffolds
O=C(NC1CCCCCC1)c1cc(-n2cnnn2)ccc1Cl,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)Cn2ccc3ccc(F)cc32)CC1,test_scaffolds
O=C(NCCCn1ccnc1)c1nc(-c2cccc3[nH]ccc23)no1,test_scaffolds
COc1ccc2c(ccn2CCC(=O)Nc2ncccc2C)c1,test_scaffolds
CCCn1ccc2c(cnc3c(-c4ccccc4)c(C)nn32)c1=O,test_scaffolds
O=C(NCC(O)c1ccccc1)c1nc(-c2ccc3[nH]ccc3c2)no1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)c1nnc2ccccn12,test_scaffolds
Cc1cc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)no1,test_scaffolds
O=C(NCc1ccncc1)c1cn2cc(Cl)ccc2n1,test_scaffolds
O=C(Nc1cccnc1)c1cn2cc(Cl)ccc2n1,test_scaffolds
CC(C)Cc1cc(-c2nnc3sc(-c4ccco4)nn23)[nH]n1,test_scaffolds
Cc1cc(-c2nn3c(-c4ccco4)nnc3s2)n[nH]1,test_scaffolds
CCC(=O)N1CCCC1c1nc2ccccc2n1C,test_scaffolds
CCc1[nH]nc(-c2nn3c(-c4ccco4)nnc3s2)c1C,test_scaffolds
COCCN1C(=O)c2n[nH]c(-c3ccccc3)c2C1c1cccnc1,test_scaffolds
COCCN1C(=O)c2[nH]nc(-c3ccc(F)cc3)c2C1c1ccco1,test_scaffolds
CC1CN(C(=O)Cc2csc(NS(C)(=O)=O)n2)CC(C)O1,test_scaffolds
Cc1nc(-c2ccccc2F)sc1C(=O)NCc1cccnc1,test_scaffolds
O=C(Cn1ccc2ccc(F)cc21)NCc1cccnc1,test_scaffolds
COCCOc1nc(-c2ccco2)c2c(c1C#N)CCC2,test_scaffolds
Cc1cc(NC(=O)c2cccnc2)c2cc(F)cc(F)c2n1,test_scaffolds
O=C(Nc1ccnc2ccc(Cl)cc12)c1cccnc1,test_scaffolds
N#Cc1c(OCC(N)=O)nc(-c2ccco2)c2c1CCC2,test_scaffolds
CC(C)Oc1ccc(-c2noc(C(=O)NCc3cccnc3)n2)cc1,test_scaffolds
N#CCOc1nc(-c2ccco2)c2c(c1C#N)CCC2,test_scaffolds
Cc1cc(C(=O)CSc2ccccn2)c(C)n1C1CC1,test_scaffolds
C=C(C)COc1nc(-c2ccco2)c2c(c1C#N)CCC2,test_scaffolds
CC(C)c1nc(OCC(=O)N2CCOCC2)c(C#N)c2c1CCC2,test_scaffolds
Cc1ccnc(NC(=O)c2cc(-n3cnnn3)ccc2Cl)c1,test_scaffolds
Cc1cccc(NC(=O)c2cccc(-n3cnnn3)c2)n1,test_scaffolds
O=C(Cn1ccc2cc(Br)ccc21)NCc1cccnc1,test_scaffolds
O=C(Cn1ccc2cc(Br)ccc21)Nc1ccc(O)cc1,test_scaffolds
CCOC(=O)COc1nc(-c2ccco2)c2c(c1C#N)CCC2,test_scaffolds
O=C(Nc1cccnc1)N(CC1CC1)c1ccccc1,test_scaffolds
CCCN(CC1CCCO1)C(=O)c1nc(-c2ccc(F)cc2)oc1C,test_scaffolds
Cc1ccc2c(c1)CN(C(=O)C1CCOCC1)CC(C)O2,test_scaffolds
CC(C)c1cc(C(=O)N(C)Cc2cccc3ncccc23)n(C)n1,test_scaffolds
C=CCC1(CC=C)CCN1C(=O)c1c(C)oc2ccc(O)cc12,test_scaffolds
C=CCC1(CC=C)CCN1C(=O)Cc1c(C)nc(SC)[nH]c1=O,test_scaffolds
Cc1c(C(=O)N2CCCC2)cnn1-c1nccc(-c2ccco2)n1,test_scaffolds
Cn1ncc2c1CCc1sc(NC(=O)c3ccncc3)nc1-2,test_scaffolds
C=CCNc1ncc(-c2cc(OC)nc(OC)n2)c(-c2ccco2)n1,test_scaffolds
CC1CCCCN1C(=O)CCn1c(-c2ccncc2)cc2cccnc21,test_scaffolds
CCC(C)CC(=O)NCC1Cc2cccc(-c3ncccn3)c2O1,test_scaffolds
CCOc1ccc(CNc2nc(C)c(-c3ccn(C)n3)s2)cc1,test_scaffolds
Cc1nc(O)cc(CSc2ccc(Cl)cc2)n1,test_scaffolds
O=c1[nH]nc(-c2ccc3ccccc3c2)c2conc12,test_scaffolds
CC(C)C1CC(=O)CCN1C(=O)OCc1ccccc1,test_scaffolds
CCOC(=O)c1sccc1Oc1ncc(Br)cn1,test_scaffolds
O=C(c1cccs1)N1CCC(n2nnc3cccnc32)CC1,test_scaffolds
Cc1nc(O)c2nnn(CC3CCCN3C(=O)c3cccs3)c2n1,test_scaffolds
Cc1nc(O)c2nnn(CC3CCCN(C(=O)C4CCC4)C3)c2n1,test_scaffolds
Cc1cc2c(=O)n3c(nc2s1)CCN(C(=O)c1cccnc1)CC3,test_scaffolds
Cc1ccc2c(c1)C(NC(=O)C1CCCO1)CC1(CCOCC1)O2,test_scaffolds
O=C(c1cccs1)N1Cc2ccccc2OC2(CCOCC2)C1,test_scaffolds
O=C(c1cncnc1)N1Cc2ccccc2OC2(CCOCC2)C1,test_scaffolds
NC(=O)c1cncc(C#CC2(NC(=O)C3CC3)CCCCC2)c1,test_scaffolds
O=C(Cn1c(C2CCOCC2)cc2cccnc21)NC1CCCC1,test_scaffolds
Cc1nc(NC(=O)c2ncoc2-c2cccs2)sc1C,test_scaffolds
Cc1csc(NC(=O)c2ncoc2-c2cccs2)n1,test_scaffolds
O=C(Nc1nccs1)c1ncoc1-c1cccs1,test_scaffolds
Cc1cnc(NC(=O)c2ncoc2-c2cccs2)s1,test_scaffolds
c1coc(-c2nc(NCc3ccncc3)ncc2-c2ccncc2)c1,test_scaffolds
c1coc(-c2nc(N3CCCCC3)ncc2-c2ccncc2)c1,test_scaffolds
NC(=O)C1CCN(c2ncc(-c3ccncc3)c(-c3ccco3)n2)CC1,test_scaffolds
Cn1cc2cccc(NC(=O)c3ccc(F)cc3)c2n1,test_scaffolds
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2C1c1ccccc1,test_scaffolds
COC(=O)C=c1sc2nc3ccccc3n2c1=O,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CCCCC1,test_scaffolds
Cc1ccc(C=c2sc3nc4ccccc4n3c2=O)o1,test_scaffolds
Cn1c(=O)c2c(nc3oc(-c4ccccc4)cn32)n(C)c1=O,test_scaffolds
C=CCNC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC1CN(Cc2nc(-c3ccccc3Cl)no2)CCO1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(OC(F)F)cc2)CCO1,test_scaffolds
COc1ccc2cc(CN(C)C(=O)CN3CCOC(C)C3)ccc2c1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccccc2C#N)CCO1,test_scaffolds
O=C1NC2=C(C(=O)N(CCCc3ccccc3)C2)C(c2ccccc2)N1,test_scaffolds
Nn1c(SCC(=O)Nc2cccc(Cl)c2)nncc1=O,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
CC(=O)c1cccc(NC(=O)CSc2nncc(=O)n2N)c1,test_scaffolds
Nn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nncc1=O,test_scaffolds
Nn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nncc1=O,test_scaffolds
COc1ccc(C)cc1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
Cc1ccc(CCC(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCNc3ccccc32)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NC2C3CCC(C)(C2O)C3(C)C)cc1,test_scaffolds
NC(=O)c1sc2nc(C(F)(F)F)cc(-c3cccs3)c2c1N,test_scaffolds
COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)[nH]n2)cc1OC,test_scaffolds
O=c1[nH]c2ccccc2nc1SCc1ccon1,test_scaffolds
O=C(NCCc1cccs1)c1c[nH]c2ccccc12,test_scaffolds
O=C(c1ccccc1F)N1CCN(c2nsc3ccccc23)CC1,test_scaffolds
O=C(c1cccnc1)N1CCN(c2nsc3ccccc23)CC1,test_scaffolds
O=C(CCNc1ccc(F)cc1)c1cc2ccccc2oc1=O,test_scaffolds
O=c1n(Cc2ccon2)c2ccccc2n1Cc1ccon1,test_scaffolds
c1ccc(CSc2nnc(C34CC5CC(CC(C5)C3)C4)o2)nc1,test_scaffolds
O=C(NC1(c2ccccc2)CC1)c1ccc(-n2cnnc2)cc1,test_scaffolds
Cn1c(=O)oc2cc(S(=O)(=O)NC3(c4ccccc4)CC3)ccc21,test_scaffolds
Cc1nn(C)cc1S(=O)(=O)N(Cc1cccnc1)C1CC1,test_scaffolds
CCn1cc(S(=O)(=O)N(C)Cc2cccc3ncccc23)c(C)n1,test_scaffolds
CCn1cc(S(=O)(=O)NCc2cc(C(C)C)no2)c(C)n1,test_scaffolds
O=C1NC2C3N1CN(CCO)CN3C(=O)N2C1CCCCC1,test_scaffolds
CC(=O)N(Cc1cc2ccccc2[nH]c1=O)C1CCCCC1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)cc1,test_scaffolds
CC(=O)Nc1nc(CSc2ccnc3cc(Cl)ccc23)cs1,test_scaffolds
CC(=O)OC(OC(C)=O)(c1ccncc1)c1ncccn1,test_scaffolds
O=C(c1ccc(-n2cnnn2)cc1)N1CCCC12CC=CC2,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccc(-n3cnnc3)nc2)cc1,test_scaffolds
Cc1cnc(C(=O)N2CCCC(c3nc(C4CC4)no3)C2)cn1,test_scaffolds
COC(=O)C(C)(C)Sc1nc2c(cc1C#N)CCCC2,test_scaffolds
Cc1cc(C(=O)N2CCCC(c3n[nH]c4nccnc34)C2)cs1,test_scaffolds
CS(=O)(=O)c1cc(Cl)cnc1C1CCCN(C(=O)C2CC2)C1,test_scaffolds
O=C(c1cccc2[nH]ccc12)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=C(NCC1CCOCC1)c1cccc2c1OCCO2,test_scaffolds
CSc1sc(-c2ccno2)c(-c2ccco2)c1C#N,test_scaffolds
O=C(C1CCCC1)N1CCC(c2cc(O)nc(N3CCOCC3)n2)C1,test_scaffolds
Cc1cnc(C(=O)N2CCC(c3cc(O)nc(N(C)C)n3)C2)cn1,test_scaffolds
O=S(=O)(c1ccc(-c2ccno2)s1)N1CCOCC1,test_scaffolds
Cc1nc(-c2ccccc2Br)cs1,test_scaffolds
COc1ccc(-c2cc(C(=O)NCCc3c[nH]cn3)on2)cc1,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc(O)c2C#N)cc1OC,test_scaffolds
COc1ccc2[nH]c(=O)c3ccccc3c(=O)c2c1,test_scaffolds
COc1ccc(C(=O)N2CCCc3cccc(OC)c32)cc1OC,test_scaffolds
COc1ccccc1NC(=O)c1ccc(-n2cnnc2)nc1,test_scaffolds
COc1ccccc1OCCSc1nc2c(N)nc(N)nc2[nH]1,test_scaffolds
COc1ccccc1-c1ccc2c(N)c(C#N)sc2n1,test_scaffolds
Cc1c(S(=O)(=O)c2ccc(F)cc2)c(N)n(Cc2ccco2)c1C,test_scaffolds
Cc1c(S(=O)(=O)c2ccccc2)c(N)n(Cc2cccnc2)c1C,test_scaffolds
Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)[nH]c1C,test_scaffolds
Cc1nc2ccc(NC(=O)c3ccoc3C)cc2nc1C,test_scaffolds
Cc1nc2cc(OCc3nc(C(=O)NC4CCC4)co3)ccc2s1,test_scaffolds
CC(=O)N1CCCCC1C(=O)Nc1ccc(-n2nc(C)cc2C)cc1,test_scaffolds
COC(=O)Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
O=c1c2cc(Br)ccc2nnn1Cc1ccc(F)cc1,test_scaffolds
O=c1n(-c2ccc(Cl)cc2)c(=O)n2n1CCC2,test_scaffolds
O=C(NCCNC(=O)c1nc(-c2cccs2)no1)c1ccco1,test_scaffolds
O=C(c1ccc(NC(=O)C2CC2)cc1)c1cccs1,test_scaffolds
Nc1nc(COc2ccc3c(c2)CCC3)nc(N2CCCCC2)n1,test_scaffolds
N#Cc1sc2nc(-c3ccccc3F)ccc2c1N,test_scaffolds
NC(=O)c1sc2nc(-c3ccccc3F)ccc2c1N,test_scaffolds
O=c1c(=CC=Cc2ccccc2)sc2nc(-c3ccncc3)nn12,test_scaffolds
O=C(c1ccccc1)c1nc2ccccc2n1Cc1ccon1,test_scaffolds
c1ccc(Cn2c(CN3CCOCC3)nc3ccccc32)cc1,test_scaffolds
N#Cc1cc2c(=O)n(Cc3ccccc3)ccc2nc1N1CCOCC1,test_scaffolds
O=C(Nc1ccccc1)c1ccc(-n2cnnc2)nc1,test_scaffolds
Nc1nc(-c2ccccc2)cc(-c2cccs2)n1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(C)O1,test_scaffolds
COC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
CC(=O)Nc1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
C=CCn1c(SCC(N)=O)nnc1-c1cc2ccccc2o1,test_scaffolds
C=CCn1c(CNC(=O)Cc2ccccc2)nc2ccccc21,test_scaffolds
CC(=O)N1CCC(C(=O)N2CCCc3ccccc32)CC1,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3)cs2)CC1,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2nc3c(s2)CCCC3)CC1,test_scaffolds
COc1cc(CN2CCN(C(C)=O)CC2)cc(Br)c1O,test_scaffolds
CC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(=O)Nc1sc2c(c1C(=O)NC1CCCCC1)CCC2,test_scaffolds
CC(=O)Nc1ncc(S(=O)(=O)N2CCCCC2)s1,test_scaffolds
CC(=O)c1sc2nc(-c3ccccn3)ccc2c1N,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cnc3ccc(F)cc3c2O)c1,test_scaffolds
CC(Oc1ccc(Cl)cc1)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CC(Oc1ccc(F)cc1)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CC(Oc1ccccc1Cl)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CC(Oc1ccc(Cl)cc1)C(=O)N1CCCCC1,test_scaffolds
CC(Oc1ccc(F)cc1F)C(=O)NCc1cccs1,test_scaffolds
CC(C)(C)C(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
CC(C)(C)C1CCC(NC(=O)c2ccncc2)CC1,test_scaffolds
CC(C)(C)CC(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
CC(C)(C)CC(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
COc1ccc(C2(C(=O)NC(C)(C)C)CCCC2)cc1OC,test_scaffolds
CC(C)(C)NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CN(C)c1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
CC(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
CC(C)Cn1c(CNC(=O)Cc2ccccc2)nc2ccccc21,test_scaffolds
CC(C)NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(C)NC(=O)CSc1nnc(-c2ccc3c(c2)OCCO3)n1C,test_scaffolds
CC(C)OCC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
CC(C)Sc1ccccc1C(=O)NCCCN1CCOCC1,test_scaffolds
CC(C)Sc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1,test_scaffolds
COCc1nnc(NC(=O)c2ccccc2SC(C)C)s1,test_scaffolds
CC(C)c1cc(C(=O)N2CCN(c3ncccn3)CC2)cs1,test_scaffolds
CC(C)c1ccc(NC(=O)CN2CCN(S(C)(=O)=O)CC2)cc1,test_scaffolds
CC(C)c1ccccc1OC(C)(C)C(=O)Nc1nncs1,test_scaffolds
CC(C)c1ccccc1OCC=CCN1CCOCC1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(N(C)C)cc2)s1,test_scaffolds
CC(CC(=O)Nc1cc(Cl)cc(Cl)c1)n1cncn1,test_scaffolds
COCC(C)NC(=O)c1cc2c(ccc3ccccc32)oc1=O,test_scaffolds
CC(Cn1cncn1)C(=O)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)C(C)Cn1cncn1,test_scaffolds
COc1ccc(NC(=O)C(C)Cn2cncn2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)C(C)Cn2cncn2)c1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccc(OC)c(OC)c2)cc1,test_scaffolds
CC(NC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccncc1,test_scaffolds
C=CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1,test_scaffolds
O=C1CC(NS(=O)(=O)c2cccs2)CN1C1CCCCCC1,test_scaffolds
COc1ccc(C(=O)C2CCCN(C(=O)c3ccnn3C)C2)c(C)c1,test_scaffolds
COCCNc1nc2nonc2nc1N1CCC(COC)C1,test_scaffolds
O=C(NCCCc1ccccc1)c1cn(Cc2ccc(F)cc2)nn1,test_scaffolds
COC(=O)CN(C)C(=O)C1CCC(=O)N(C2CCCC2)C1,test_scaffolds
COc1cccc(CCC2CCCN(C(=O)CCn3cccn3)C2)c1,test_scaffolds
Cc1c(C(C)NC(=O)CCc2ccncc2)cnn1-c1ccccn1,test_scaffolds
CCCC(=O)Nc1nc(-c2ccc(CNC(C)=O)cc2)cs1,test_scaffolds
CC(=O)c1ccccc1NC(=O)c1cnc2ccc(F)cc2c1O,test_scaffolds
Cc1nn2c(ncc3c(=O)[nH]ccc32)c1-c1ccccc1,test_scaffolds
Cc1cc(-c2nn3c(-c4cccnc4)nnc3s2)no1,test_scaffolds
CC(C)Cc1csc2c1c(=O)n(C)c(=O)n2Cc1ccccc1,test_scaffolds
COc1ccc(CCNC(=O)c2cc(F)ccc2-n2cnnn2)cc1,test_scaffolds
Cc1cc2c(nc1C)sc1c(N3CCOCC3)ncnc12,test_scaffolds
C=CCn1cnc2c(sc3nc(Cc4ccccc4)nc(C)c32)c1=O,test_scaffolds
CC(C)Cc1csc2c1c(=O)n(C)c(=O)n2CC(N)=O,test_scaffolds
O=C(NCCc1ccc(Cl)cc1)c1cc(F)ccc1-n1cnnn1,test_scaffolds
Cc1nc(Cc2ccccc2)nc2sc3c(=O)n(C)cnc3c12,test_scaffolds
C=CCn1c(=O)n(C)c(=O)c2c(CC(C)C)csc21,test_scaffolds
O=C(NCC1CC1)c1nc(-c2ccc3[nH]ccc3c2)no1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1ccc(F)cc1-n1cnnn1,test_scaffolds
Cc1cc2c(nc1C)sc1c(NCC3CCCO3)ncnc12,test_scaffolds
O=C(NCCc1ccc(Cl)cc1)c1ccccc1-n1cnnn1,test_scaffolds
COCc1nn2c(N)c(C#N)cnc2c1-c1cccc(Cl)c1,test_scaffolds
O=C(CCNC(=O)C1COc2ccccc2O1)Nc1nccs1,test_scaffolds
CSc1nnc(NC(=O)CSc2nnc(C)s2)s1,test_scaffolds
O=C(NC1CCCCC1)c1nc(Cc2c[nH]c3ccccc23)no1,test_scaffolds
O=C(Nc1nccs1)c1cc(C2CC2)nc2ccccc12,test_scaffolds
O=C(c1cc2ccccc2o1)N1CCC(c2nnc3ccccn23)CC1,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccc(F)cc3)c(COC)nn2c1N,test_scaffolds
O=C(c1ccccc1F)N1CCC(c2nnc3ccccn23)CC1,test_scaffolds
O=C(c1ccccc1-n1cnnn1)N1CCC2(CC1)OCCO2,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3nc[nH]n3)CC2=O)c1,test_scaffolds
O=C(NCCc1ccc(F)cc1)c1ccc(Cl)cc1-n1cnnn1,test_scaffolds
O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)c1cccnc1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3nc[nH]n3)CC2=O)cc1Cl,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1cc(F)ccc1-n1cnnn1,test_scaffolds
NC(=O)COc1ccc(-c2cc3ccccc3oc2=O)cc1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3nc[nH]n3)CC2=O)cc1,test_scaffolds
CC(C)Cc1csc2c1c(=O)n(C)c(=O)n2Cc1ccccc1F,test_scaffolds
N#Cc1ccccc1NC(=O)c1cnc2ccc(F)cc2c1O,test_scaffolds
O=C(NCCNC(=O)c1c[nH]c2ccccc12)c1ccccn1,test_scaffolds
COc1cccc(C(=O)N2CCC(c3nnc4ccccn34)CC2)c1,test_scaffolds
O=C(NCCc1ccccc1)c1ccc(Cl)cc1-n1cnnn1,test_scaffolds
Cc1nc2ncc3c(=O)n(NC(=O)c4cccnc4)ccc3n2n1,test_scaffolds
O=C(c1ccccc1Cl)N1CCC(c2nnc3ccccn23)CC1,test_scaffolds
O=C(NCCc1ccc(Cl)cc1)c1ccc(F)cc1-n1cnnn1,test_scaffolds
O=C(NCCNC(=O)C1CC1)c1c[nH]c2ccccc12,test_scaffolds
O=C(NC1CCCC1)c1nc(Cc2c[nH]c3ccccc23)no1,test_scaffolds
O=C(c1nc(-c2cccnc2)no1)N1CCC(O)CC1,test_scaffolds
O=C(c1nc(-c2ccncc2)no1)N1CCOCC1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1cnc2ccc(F)cc2c1O,test_scaffolds
O=C(NCc1ccc(F)cc1)c1nc(-c2cccnc2)no1,test_scaffolds
CC(=O)N1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1,test_scaffolds
CCn1c(Oc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
CCOC(=O)CSc1nccc(-c2ccco2)n1,test_scaffolds
COC(=O)c1cc(C)nc2c1c(C)nn2-c1ccc(OC)cc1,test_scaffolds
CC(CC#N)n1nc2c(c1C(F)(F)F)CCCC2,test_scaffolds
CC(C#N)Cn1nc2c(c1C(F)(F)F)CCCC2,test_scaffolds
COC(=O)c1cc(C2CC2)nc2c1c(C1CC1)nn2C,test_scaffolds
COC(=O)c1cc(C)nc2c1c(C)nn2-c1ccc(F)cc1,test_scaffolds
COC(=O)c1cc(C)nc2c1cnn2-c1ccccc1F,test_scaffolds
Cc1ccc(C2=CCN(C(=O)CNC(=O)c3cccs3)CC2)cc1,test_scaffolds
CCOC(=O)Cn1nc(C2CC2)c2c(C(F)F)cc(C)nc21,test_scaffolds
CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(C)nc21,test_scaffolds
COC(=O)c1cc(C)nc2c1c(C1CC1)nn2CC(=O)NC(C)C,test_scaffolds
CCNC(=O)Cn1nc(C2CC2)c2c(C(=O)OC)cc(C3CC3)nc21,test_scaffolds
COC(=O)c1c(Cl)c(C)nc2c1c(C)nn2-c1ccc(F)cc1,test_scaffolds
CCOC(=O)Cn1nc(C2CC2)c2c(C(F)F)cc(=O)[nH]c21,test_scaffolds
CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(=O)[nH]c21,test_scaffolds
COC(=O)c1cc(C)nc2c1c(C)nn2CC(=O)NC1CC1,test_scaffolds
COC(=O)c1c(Cl)c(C)nc2c1c(C)nn2-c1ccccc1F,test_scaffolds
CCOC(=O)c1nc(Cn2cc(Cl)cn2)no1,test_scaffolds
CCn1ccc(-c2cc(C(=O)OC)c3c(C)noc3n2)n1,test_scaffolds
COC(=O)c1cc(C)nc2c1cnn2-c1ccc(F)cc1,test_scaffolds
CCOC(=O)c1c(C)nc2c(-c3ccccc3)cnn2c1C,test_scaffolds
CCn1ncc(-c2noc3nc(C)cc(C(=O)OC)c23)c1C,test_scaffolds
CCOC(=O)Cn1nc(C2CC2)c2c(C)cc(C)nc21,test_scaffolds
CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(CC)nc21,test_scaffolds
Cc1cccc(OCCCNC(=O)c2cnccn2)c1,test_scaffolds
Nc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)c(F)c1,test_scaffolds
CCCCn1nc2[nH]c(=O)cc(C(F)F)c2c1C,test_scaffolds
Cc1c2c(C(F)F)cc(=O)[nH]c2nn1CC(F)F,test_scaffolds
COC(=O)CCn1c(=O)cc(C)c2c(C)n(C)nc21,test_scaffolds
COC(=O)CCn1c(=O)cc(C)c2c(C)n(C(C)C)nc21,test_scaffolds
COC(=O)CCn1c(=O)cc(C(F)F)c2c(C)n(C)nc21,test_scaffolds
CCn1cc2c(C(F)F)cc(=O)n(CCC(=O)OC)c2n1,test_scaffolds
COC(=O)CCn1c(=O)cc(C(F)(F)F)c2cn(C)nc21,test_scaffolds
COC(=O)CCn1c(=O)cc(C(F)F)c2cn(C(C)C)nc21,test_scaffolds
CCn1cc2c(C(F)(F)F)cc(=O)n(CCC(=O)OC)c2n1,test_scaffolds
CCCn1nc2c(c(C(F)F)cc(=O)n2CCC(=O)OC)c1C,test_scaffolds
COC(=O)CCn1c(=O)cc(C(F)F)c2c(C)n(C(C)C)nc21,test_scaffolds
CCn1nccc1CN(C)S(=O)(=O)c1ccsc1C(=O)OC,test_scaffolds
COC(=O)CCn1c(=O)cc(C(F)(F)F)c2cn(CC(C)C)nc21,test_scaffolds
COC(=O)CCn1c(=O)cc(C(F)F)c2c(C)n(CC(F)F)nc21,test_scaffolds
Cc1cccc(OCCCNC(=O)c2n[nH]c3ccccc23)c1,test_scaffolds
CCCn1nc2[nH]c(=O)cc(C(F)(F)F)c2c1C,test_scaffolds
COC(=O)CCn1c(=O)cc(C)c2c(C)n(CC(F)F)nc21,test_scaffolds
COC(=O)CCn1c(=O)cc(C(F)F)c2cn(C)nc21,test_scaffolds
COC(=O)CCn1c(=O)cc(C(F)(F)F)c2c(C)n(C)nc21,test_scaffolds
CCn1nc2c(c(C(F)F)cc(=O)n2CCC(=O)OC)c1C,test_scaffolds
CCCn1cc2c(C(F)(F)F)cc(=O)n(CCC(=O)OC)c2n1,test_scaffolds
CCOC(=O)c1cc(CC)nc2c1c(C)nn2-c1ccc(OC)cc1,test_scaffolds
CCOC(=O)c1cc(CC)nc2c1c(C)nn2-c1ccccc1,test_scaffolds
COc1ccc2nc(SCC(=O)NC(C)c3ccccc3)[nH]c2c1,test_scaffolds
CCN(C(=O)c1cccc(NC(=O)C2CC2)c1)c1ccccc1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
COCCNC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
COc1cccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1,test_scaffolds
COc1ccccc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2C,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2nc[nH]n2)CC1=O,test_scaffolds
CCOc1cccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1,test_scaffolds
CCCOc1cccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1,test_scaffolds
O=C(NCc1ccccc1)c1nc(-c2cccnc2)no1,test_scaffolds
O=C(c1ccccc1)N1CCC(c2nnc3ccccn23)CC1,test_scaffolds
Cc1ccc(C(=O)N2CC3NC(=O)c4ccccc4C(=O)C3(C)C2)cc1,test_scaffolds
Cc1ccccc1C(=O)N1CC2NC(=O)c3ccccc3C(=O)C2(C)C1,test_scaffolds
Cn1c(=O)c2c(-c3ccc(F)cc3)n(C3CCCC3)cc2n(C)c1=O,test_scaffolds
O=C(NCC1CC2C=CC1C2)c1nc(Cc2c[nH]c3ccccc23)no1,test_scaffolds
CC(C)Oc1ccc(-c2noc(C(=O)NCc3ccco3)n2)cc1,test_scaffolds
O=C(NCCc1ccc(O)cc1)c1cc(F)ccc1-n1cnnn1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3cccc(O)c3)CC2=O)c1,test_scaffolds
Nc1cc(Cl)ccc1OC1=CS(=O)(=O)c2ccccc21,test_scaffolds
O=C(Nc1nc[nH]n1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
CCOC(=O)Cn1c(=O)n(C)c(=O)c2c(CC(C)C)csc21,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cnc3ccc(F)cc3c2O)cc1,test_scaffolds
COc1ccccc1C(=O)N1CCC(c2nnc3ccccn23)CC1,test_scaffolds
C=C(C)Cn1c(=O)n(C)c(=O)c2c(CC(C)C)csc21,test_scaffolds
O=C(NCCc1ccccc1)c1nc(-c2ccc3[nH]ccc3c2)no1,test_scaffolds
COc1ccccc1CNC(=O)c1nc(-c2cccnc2)no1,test_scaffolds
O=C(Nc1ccc2cc[nH]c2c1)c1ccc2ncsc2c1,test_scaffolds
O=C(c1ccco1)N1CCCC(c2nnc3ccccn23)C1,test_scaffolds
O=c1[nH]c(N2CCCC2)nc2nccc(-c3ccccc3)c12,test_scaffolds
O=C(NC1CCCCC1)c1cc(-n2cnnn2)ccc1Cl,test_scaffolds
O=C(NCCc1ccc(F)cc1)c1cc(F)ccc1-n1cnnn1,test_scaffolds
O=C(NCCc1ccc(F)cc1)c1ccccc1-n1cnnn1,test_scaffolds
CCCN1CN2C(=O)NC3C2N(C1)C(=O)N3C1CCCCC1,test_scaffolds
CCCS(=O)(=O)c1nnc(-c2nonc2N)n1C,test_scaffolds
CCCc1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
CCN(CC)C(=O)CN1C(=O)C2(OCC(C)(C)CO2)c2ccccc21,test_scaffolds
CCN1CN2C(=O)NC3C2N(C1)C(=O)N3C1CCCCC1,test_scaffolds
CCNc1nc(N)c(C(=O)Nc2cc(C)no2)s1,test_scaffolds
CCS(=O)(=O)c1nnc(-c2nonc2N)n1C,test_scaffolds
CCOC(=O)C1=C(C)Nc2sc(C#N)c(N)c2C1c1cccs1,test_scaffolds
CCc1nc2sc3c(=O)[nH]c(=O)[nH]c3c2cc1C,test_scaffolds
CCc1c(C)nc2nc(C)nn2c1Nc1cccc(OC)c1,test_scaffolds
CCOC(=O)CSc1nc(=O)cc(N)n1-c1ccc(Cl)cc1,test_scaffolds
CCc1ccc(-c2c(C#N)c(N)nc(O)c2C#N)cc1,test_scaffolds
CCc1ccc2[nH]c(=O)c3ccccc3c(=O)c2c1,test_scaffolds
CCOC(=O)c1nn2c(C)cc(C)nc2c1-c1ccccc1,test_scaffolds
CCn1cc(CNc2nc(-c3nonc3N)no2)cn1,test_scaffolds
CN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccs1,test_scaffolds
O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)C1CCCCC1,test_scaffolds
O=C(NCc1ccccc1)C1CCCN(c2cnc3ccccc3n2)C1,test_scaffolds
O=C(Cn1nc2c(cc1=O)CCCC2)Nc1ccc2c(c1)OCCO2,test_scaffolds
Cc1cc(-c2ccccc2)c2c(n1)sc1c(=O)[nH]cnc12,test_scaffolds
Fc1ccccc1-c1noc(-c2cc(-c3ccco3)[nH]n2)n1,test_scaffolds
CCc1nnc2c(=O)n(-c3cccc4ccccc34)ccn12,test_scaffolds
c1ccc(-c2cc(-c3nc(-c4cccnc4)no3)[nH]n2)cc1,test_scaffolds
COC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2C1c1cccs1,test_scaffolds
COC(=O)Cn1ncc(N2CCOCC2)c(Br)c1=O,test_scaffolds
COC(=O)Cn1ncc(N2CCOCC2)c(Cl)c1=O,test_scaffolds
CC1CN(C(=O)CSc2nnnn2-c2cccnc2)CC(C)O1,test_scaffolds
COCCNC(=O)c1nc(Cn2cc(Cl)cn2)no1,test_scaffolds
COc1cc(C#N)c(NC(=O)CN2CC(C)OC(C)C2)cc1OC,test_scaffolds
CCC(C)N1CN2C(=O)NC3C2N(C1)C(=O)N3C1CCCCC1,test_scaffolds
CN(C)c1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,test_scaffolds
CNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
C#CC1(OCC(O)CN2CCN(C(=O)OCC)CC2)CCCCC1,test_scaffolds
COc1ccccc1OCC(O)CN1CC(C)OC(C)C1,test_scaffolds
Cc1nc(C)n(CC(C)C(=O)Nc2cc(Cl)cc(Cl)c2)n1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)C(C)Cn1nc(C)nc1C,test_scaffolds
Cc1nc(C)n(CC(C)C(=O)Nc2ccc(Br)cc2)n1,test_scaffolds
COc1ccc(NC(=O)C(C)Cn2nc(C)nc2C)cc1,test_scaffolds
CCOc1ccc(NC(=O)C(C)Cn2cncn2)cc1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)C(C)Cn1cncn1,test_scaffolds
CCCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1,test_scaffolds
CCOc1cc(C)c(S(=O)(=O)n2nnc3ccccc32)cc1C,test_scaffolds
COc1ccc(CNc2nc(-c3nonc3NC3CC3)no2)cc1,test_scaffolds
COc1ccc(NC(=O)c2ccc(-n3cnnc3)nc2)cc1,test_scaffolds
Cc1cc(NCCOCCO)n2nc(C)c(-c3ccccc3)c2n1,test_scaffolds
CNc1cc(C)nc2c(-c3ccc(Cl)cc3)cnn12,test_scaffolds
O=C(Nc1cccc(O)c1)c1cnc2ccccc2c1O,test_scaffolds
O=C(Nc1ccncc1)c1cnc2c(C(F)(F)F)cccc2c1O,test_scaffolds
Cc1cccc(NC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)n1,test_scaffolds
Cc1ccnc(NC(=O)c2cnc3c(C(F)(F)F)cccc3c2O)c1,test_scaffolds
Cc1cc(C)c2nc(C)cc(NC(=O)c3cccnc3)c2c1,test_scaffolds
Cc1cc(C)c2nc(C)cc(NC(=O)COC(C)C)c2c1,test_scaffolds
O=C(Cc1cc(-c2cccs2)on1)NCc1cccnc1,test_scaffolds
COc1ccc(NC(=O)Cc2cc(-c3cccs3)on2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Cc2cc(-c3cccs3)on2)c1,test_scaffolds
NC(=O)c1ccc(NC(=O)Cc2cc(-c3cccs3)on2)cc1,test_scaffolds
CCOC(=O)c1sc(NC(=O)c2cc(C)no2)nc1C,test_scaffolds
CC(=O)c1sc(NC(=O)c2cc(C)no2)nc1C,test_scaffolds
CCOC(=O)c1csc(NC(=O)c2cc(C)no2)n1,test_scaffolds
CCN1C(=O)c2cccc3c(NC(=O)c4cc(C)no4)ccc1c23,test_scaffolds
COc1nn(C)cc1-c1nnc(SCc2cccnc2)n1C,test_scaffolds
CCn1c(SCc2cccnc2)nnc1-c1cn(C)nc1OC,test_scaffolds
CCOc1nn(CC)cc1-c1nnc(SCc2cccnc2)n1C,test_scaffolds
CC(C)CNC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1,test_scaffolds
CC(O)CNC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1,test_scaffolds
Cn1c(=O)c2cc(C(=O)NCC(O)CO)sc2n(C)c1=O,test_scaffolds
Cn1c(=O)c2cc(C(=O)NCCO)sc2n(C)c1=O,test_scaffolds
CC(C)N(C)C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1,test_scaffolds
COCC(C)NC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1,test_scaffolds
Cn1c(=O)c2cc(C(=O)NCCCCO)sc2n(C)c1=O,test_scaffolds
Cn1nnnc1SCc1ccc(C(=O)c2ccc(Cl)cc2)o1,test_scaffolds
Cn1cc(CNc2nc(-c3nonc3N)no2)cn1,test_scaffolds
Cn1ccnc1SCC(=O)NCc1ccc2c(c1)CCC(=O)N2,test_scaffolds
N#Cc1c(N)nc(O)c(C#N)c1-c1cccc(Br)c1,test_scaffolds
O=C1CCCN1c1ccc(S(=O)(=O)Nc2cccc(O)c2)cc1,test_scaffolds
O=C(NC1CC1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,test_scaffolds
COC(C)(C)CNC(=O)C1CCC(=O)N(C2CCCC2)C1,test_scaffolds
Cc1ccoc1C(=O)N1CCOC(Cc2ccccc2Cl)C1,test_scaffolds
COCC1CCN(C(=O)c2coc(COc3ccccc3F)n2)CC1,test_scaffolds
Clc1ccc(-c2cnnc(NCCn3cccn3)n2)cc1,test_scaffolds
COc1ccc(OCc2nc(C(=O)NC3CCC(O)CC3)co2)cc1,test_scaffolds
Cc1cnc(C(=O)N2CCCC(CO)(Cc3ccc(F)cc3)C2)cn1,test_scaffolds
Cc1cc(C(=O)NC(C)c2cnc(-c3ccncc3)nc2C)c(C)o1,test_scaffolds
Fc1cccc(-c2cnnc(NCCn3cccn3)n2)c1,test_scaffolds
O=C(NCCC1CCCCO1)c1cc(COc2ccccc2F)[nH]n1,test_scaffolds
CN(C)c1cccc(C(=O)N2CCOC(CCc3ccccc3)C2)c1,test_scaffolds
c1ccc(CNc2nc3nonc3nc2NCc2ccccn2)cc1,test_scaffolds
CN(C)c1ccccc1C(=O)N1CCOC(Cc2cccc(F)c2)C1,test_scaffolds
CCC(NC(=O)c1cn(C2CCCCCC2)nn1)c1ccncc1,test_scaffolds
COc1ccc(CC2CN(C(=O)CCc3ccncc3)CCO2)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(NC(=O)C3CC3)cc2)s1,test_scaffolds
O=C(NCc1cccnc1Oc1ccccc1F)c1ccccn1,test_scaffolds
O=C(NCc1cccnc1)c1ccc2nc(C3CC3)oc2c1,test_scaffolds
CC(C)(C)CN1CC(NC(=O)Cc2cccnc2)CC1=O,test_scaffolds
CN(Cc1ccccn1)c1nc2nonc2nc1NCc1ccccc1,test_scaffolds
O=C(NCCn1ccc2ccccc21)C1CCN(c2ccccc2)C1=O,test_scaffolds
CCCCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
Cc1c(C(C)NC(=O)Cc2cccnc2)cnn1-c1ccccn1,test_scaffolds
CC1CN(CC(O)COc2ccccc2Cl)CC(C)O1,test_scaffolds
CCC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
O=C(NC1CCC1)C1CCC(=O)N(Cc2ccccc2F)C1,test_scaffolds
CC#CC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(OC)cc1,test_scaffolds
Cc1nc2ccccc2n1Cc1cc(C(=O)NCCCO)no1,test_scaffolds
O=C(Cc1csc(NC(=O)c2ccc(=O)[nH]c2)n1)NC1CC1,test_scaffolds
COC(=O)Nc1nc(CC(=O)NCC2CCCCC2)cs1,test_scaffolds
O=C(c1cc2ccccc2oc1=O)N1CCOC(c2ccccc2)C1,test_scaffolds
CC(=O)Nc1cc(C)nn1-c1nc(-c2ccc3c(c2)OCO3)cs1,test_scaffolds
CCSc1nc(-c2ccccc2)c(NC(C)=O)s1,test_scaffolds
CCC(=O)Nc1sc(SCC(N)=O)nc1-c1ccccc1,test_scaffolds
CCCC(=O)Nc1sc(SCC(N)=O)nc1-c1ccccc1,test_scaffolds
CC(C)C(=O)Nc1sc(SCC(N)=O)nc1-c1ccccc1,test_scaffolds
CC(C)(C)C(=O)Nc1sc(SCC(N)=O)nc1-c1ccccc1,test_scaffolds
CC(C)CC(=O)Nc1sc(SCC(N)=O)nc1-c1ccccc1,test_scaffolds
CNC(=O)CSc1nc(-c2ccccc2)c(NC(C)=O)s1,test_scaffolds
CCCC(=O)Nc1sc(SCC(=O)NC)nc1-c1ccccc1,test_scaffolds
CNC(=O)CSc1nc(-c2ccccc2)c(NC(=O)C(C)C)s1,test_scaffolds
O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1CC1,test_scaffolds
O=C(C1CC1)N1CCN(c2ccc(-c3ccccn3)nn2)CC1,test_scaffolds
O=C(C1CCCC1)N1CCN(c2ccc(-c3ccccn3)nn2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(c2ccc(-c3ccco3)nn2)CC1,test_scaffolds
CC1C(=O)NCCN1C(=O)c1ccc2c(c1)OCO2,test_scaffolds
Cc1nnc(-c2ccc(OCC(=O)N3CCc4ccccc43)cc2)o1,test_scaffolds
COc1cccc(C(=O)Nc2ccc(-c3nnc(C)o3)cc2)c1,test_scaffolds
CCOc1ccccc1C(=O)Nc1ccc(-c2nnc(C)o2)cc1,test_scaffolds
Cc1nnc(-c2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc2)o1,test_scaffolds
COc1cccc(C(=O)Nc2ccc(-c3nnc(C)o3)cc2)c1OC,test_scaffolds
Cc1nnc(-c2ccc(NC(=O)c3cccc4ccccc34)cc2)o1,test_scaffolds
CCc1nnc(-c2ccc(NC(=O)c3ccccc3OC)cc2)o1,test_scaffolds
CCc1nnc(-c2ccc(NC(=O)c3cccc(OC)c3)cc2)o1,test_scaffolds
CCOc1ccc(C(=O)Nc2ccc(-c3nnc(CC)o3)cc2)cc1,test_scaffolds
CCc1nnc(-c2ccc(NC(=O)c3ccccc3F)cc2)o1,test_scaffolds
CCc1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)o1,test_scaffolds
CCc1nnc(-c2ccc(NC(=O)c3c(F)cccc3F)cc2)o1,test_scaffolds
CCc1nnc(-c2ccc(NC(=O)c3ccc(F)c(F)c3)cc2)o1,test_scaffolds
Cn1nnc2c(=O)n(CC(=O)N3CCOCC3)cnc21,test_scaffolds
Cn1nnc2c(=O)n(CC(=O)NC3CCCCC3)cnc21,test_scaffolds
CC(C)NC(=O)Cn1cnc2c(nnn2C)c1=O,test_scaffolds
Cn1nnc2c(=O)n(CC(=O)NC(C)(C)C)cnc21,test_scaffolds
CC(C)N(C(=O)Cn1cnc2c(nnn2C)c1=O)C(C)C,test_scaffolds
COc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCCCC1,test_scaffolds
COc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1ccccc1,test_scaffolds
COc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1ccc(F)cc1,test_scaffolds
COc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1ccc(C)cc1,test_scaffolds
COc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCCCC1,test_scaffolds
CCOC(=O)c1sc(NC(=O)c2ccnn2C)nc1C,test_scaffolds
CSc1nc2ccc(NC(=O)c3ccn(C)n3)cc2s1,test_scaffolds
Cn1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)n1,test_scaffolds
Cn1ccnc1N1CCN(C(=O)c2cccc3ccccc23)CC1,test_scaffolds
Cc1ccc(-n2ccnc2N2CCN(C(=O)C3CC3)CC2)cc1,test_scaffolds
CN(Cc1ccn[nH]1)C(=O)C1CCC(=O)N(C2CCCCCC2)C1,test_scaffolds
Cc1cc(C(=O)N2CCCC(C(=O)c3cccc4ccccc34)C2)n[nH]1,test_scaffolds
C=CCNc1nc(N)c(C(=O)Nc2cc(C)no2)s1,test_scaffolds
COc1cccc(OCc2cc(C(=O)NCC3CCOCC3)n[nH]2)c1,test_scaffolds
Cc1ccc(CCNC(=O)C2CCC(=O)N(Cc3ccccn3)C2)o1,test_scaffolds
C=C(C)CN(CC)C(=O)c1cc(Cn2c(C)nc3ccccc32)on1,test_scaffolds
COc1ccccc1Oc1ncccc1CNC(=O)c1occc1C,test_scaffolds
Cc1ccccc1C(CC(=O)NCc1ccncc1)c1ccccc1,test_scaffolds
O=C(NCc1cccnc1Oc1ccc(F)c(F)c1)C1CCOCC1,test_scaffolds
COc1cn(CC(=O)NC2CCCCC2)c(CO)cc1=O,test_scaffolds
O=C(c1cccs1)N1CCOC(CCc2ccccc2)C1,test_scaffolds
COCC1CCCCN1C(=O)c1coc(COc2cccc(F)c2)n1,test_scaffolds
CCCNC(=O)C(C)OC(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
C=CCCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1C,test_scaffolds
C=C(C)CN(CC)C(=O)C1CCC(=O)N(C2CCCC2)C1,test_scaffolds
C=CCC(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,test_scaffolds
CS(=O)(=O)NC1CC(=O)N(CC2CCCCC2)C1,test_scaffolds
O=C(NC1CC1)c1coc(COc2cccc(C(F)(F)F)c2)n1,test_scaffolds
Cc1ccccc1CCC1CCCN(C(=O)CCn2cccn2)C1,test_scaffolds
CCc1cc(C(=O)NC2CC(=O)N(CC3CCCCC3)C2)on1,test_scaffolds
CC1CCN(C(=O)c2coc(COc3ccccc3F)n2)CC1,test_scaffolds
O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N1CCCC1,test_scaffolds
C1CCN(c2nc3nonc3nc2NCC2CCOCC2)CC1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,test_scaffolds
Cc1cc(-c2cnnc(N3CCC(c4ccc(F)cc4)C3)n2)c(C)o1,test_scaffolds
O=C(C1CCC1)N1CCOC(CCCc2ccccc2)C1,test_scaffolds
Cc1ccc2[nH]c(=O)c3ccccc3c(=O)c2c1C,test_scaffolds
COc1c(C)cccc1C(=O)Nc1ccc2nc[nH]c(=O)c2c1,test_scaffolds
CC#CC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1,test_scaffolds
COc1ccc(NC(=O)NC2CC(=O)N(CC(C)(C)C)C2)cc1OC,test_scaffolds
CC(C)N(CCO)C(=O)C1CCC(=O)N(C2CCCC2)C1,test_scaffolds
O=C(CC(c1ccc(O)cc1)c1cccc(O)c1)NC1CCC1,test_scaffolds
Cc1cc2nc(CNc3nncc(-c4ccc(F)cc4)n3)[nH]c2cc1C,test_scaffolds
CC(=O)NCC(=O)NC1CCCc2c1cnn2-c1ccc(C)c(C)c1,test_scaffolds
CC(=O)Nc1ccc(C=Cc2n[nH]c(-c3ccccc3O)n2)cc1,test_scaffolds
COCCN1CCCC2(CCN(C(=O)NC3CCCCC3)C2)C1=O,test_scaffolds
CCOc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1OCC,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2nc3ccccc3[nH]2)c1,test_scaffolds
COc1ccc(CC(=O)Nc2nc3ccccc3[nH]2)cc1,test_scaffolds
CC(C)Oc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1ccc(OC(F)F)cc1,test_scaffolds
Cc1cc(C)c(C#N)c(SCc2nc(N)nc(N(C)C)n2)n1,test_scaffolds
CC#CC(=O)NC1CCCc2c1cnn2-c1cccc(C)c1C,test_scaffolds
O=C(NC1CCC1)C1CCC(=O)N(Cc2ccc(Cl)cc2)C1,test_scaffolds
N#CC(C(=O)N1CCCCC1)c1ccc(C(F)(F)F)cn1,test_scaffolds
COc1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1OC,test_scaffolds
COC(=O)CCc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
Fc1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1,test_scaffolds
Cc1nn(-c2ccccc2)c(COC(=O)c2c(C)noc2N)c1C#N,test_scaffolds
CCNC(=O)NC1C2COC(O2)C(N2CCOCC2)C1O,test_scaffolds
C=CCNC(=O)NC1C2COC(O2)C(N2CCOCC2)C1O,test_scaffolds
COC(=O)COc1c(Cl)cc(Cl)c2ccc(C)nc12,test_scaffolds
COc1ccccc1C(=O)NCCC(=O)Nc1cccnc1,test_scaffolds
CN(Cc1cccs1)C(=O)CSc1nc2ccccc2[nH]1,test_scaffolds
Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)o1,test_scaffolds
COc1ccc2ccc(Oc3ncnc4c3cnn4C)cc2c1,test_scaffolds
COc1cccc(CC(=O)Nc2nc3ccccc3[nH]2)c1,test_scaffolds
Cn1ncc2c(N3CCN(CC(=O)NC4CC4)CC3)ncnc21,test_scaffolds
O=C(Cc1c(F)cccc1Cl)Nc1nc2ccccc2[nH]1,test_scaffolds
Cn1ccnc1C(Nc1ncnc2c1cnn2C)c1ccccc1,test_scaffolds
CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3C)CC1,test_scaffolds
CNC(=O)Cn1ccsc1=NS(=O)(=O)c1ccc(N)cc1,test_scaffolds
NC(=O)Cn1ccsc1=NS(=O)(=O)c1ccc(N)cc1,test_scaffolds
O=C(Nc1ccncc1)c1cn(-c2ccccc2)nc1-c1cccs1,test_scaffolds
Cc1c(=O)c(=O)c2c3c[nH]c4c(C)c(=O)c(=O)c(c5c[nH]c1c52)c43,test_scaffolds
COCCNC(=O)c1cnc2c(C)cccc2c1O,test_scaffolds
CCc1cccc2c(O)c(C(=O)NCCOC)cnc12,test_scaffolds
CC(=O)NC1CC2CCCC(C1)N2C(=O)NC1CCCCC1,test_scaffolds
CCOC(=O)c1cncc(C(=O)OCC)c1-c1ccccc1N,test_scaffolds
N#Cc1ccccc1-c1ccc(CN2CCCC2=O)cc1,test_scaffolds
CCOC(=O)C1CC2CN(C(=O)OCC)CC2N1,test_scaffolds
CCc1nc2ccccc2n1CC(=O)N1CC=C(c2ccccc2)CC1,test_scaffolds
N#Cc1cc2c(nc1N)N(Cc1ccccc1)CC2=O,test_scaffolds
Cc1nc2ccccc2n1CCNc1ncnc2cc(Cl)ccc12,test_scaffolds
O=C(Cc1cn2ccsc2n1)NCCc1c[nH]c2ccccc12,test_scaffolds
Cc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)[nH]1,test_scaffolds
Cc1nc2cc(NC(=O)c3ccc4[nH]cnc4c3)ccc2o1,test_scaffolds
O=C(CCc1nc2ccccc2[nH]1)Nc1ccc2c(c1)CCC2,test_scaffolds
CC(=O)NCC(=O)NC1CCCc2c1cnn2-c1ccccc1F,test_scaffolds
O=C(CCc1nc2ccccc2[nH]1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)Nc1nc2ccccc2[nH]1,test_scaffolds
O=C(CSc1ccccc1)Nc1nc2ccccc2[nH]1,test_scaffolds
C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3[nH]2)c1C,test_scaffolds
CN(C)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1,test_scaffolds
N#Cc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)cc1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1cccc(Br)c1,test_scaffolds
Cc1ccc(C)c(C(=O)Nc2nc3ccccc3[nH]2)c1,test_scaffolds
COc1ccc(Br)c(C(=O)Nc2nc3ccccc3[nH]2)c1,test_scaffolds
O=C(Cc1ccccc1F)Nc1nc2ccccc2[nH]1,test_scaffolds
O=C(CSc1nc2ccccc2[nH]1)NCc1ccc(F)cc1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2nncn2-c2ccccc2C)no1,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2ccc(N(C)C)cc2)no1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)CN1CCCSc2ccccc21,test_scaffolds
Cc1ccc2cccc(SCC(=O)N3CCOCC3)c2n1,test_scaffolds
CC(C)OC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
COC(=O)c1cc(CNc2ccc(C#N)cc2)oc1C,test_scaffolds
COc1ccc(OC)c(-c2nnc(NC(=O)C3CCCCC3)o2)c1,test_scaffolds
COc1ccc(OC)c(-c2nnc(NC(=O)C3CC3)o2)c1,test_scaffolds
O=C(Nc1nnc(-c2cccc(Cl)c2)o1)C1CC1,test_scaffolds
Cc1noc(C)c1COc1cccc(C(=O)Nc2cccnc2)c1,test_scaffolds
Cc1nc2cc(Nc3ccc4nnnn4n3)ccc2o1,test_scaffolds
N#Cc1ccc(-c2cccnc2)nc1SCC(N)=O,test_scaffolds
Cn1cc(C(=O)NCc2cccc(NC(=O)C3CC3)c2)c2ccccc21,test_scaffolds
Cc1nc(NC(=O)Cn2c(C)csc2=O)sc1-c1ccccn1,test_scaffolds
N#Cc1cccc(NCC(=O)Nc2c(C#N)oc3ccccc23)c1,test_scaffolds
CC(NC(=O)c1cc(C2CC2)nn1-c1ccccc1)c1cccnc1,test_scaffolds
CC(=O)NC12CC3CC(C1)CC(C(=O)Nc1ccccn1)(C3)C2,test_scaffolds
COc1ccc(C(=O)NC(C(=O)NCc2ccncc2)C(C)C)cc1,test_scaffolds
c1ccc(-n2nnnc2N2CCN(Cc3ccccn3)CC2)cc1,test_scaffolds
O=C(NCc1ccccc1)NCc1ccc(-n2ccnc2)nc1,test_scaffolds
O=C(NCCC(c1ccccc1)c1ccccc1)n1ccnc1,test_scaffolds
CC(NC(=O)c1ccco1)c1ccc(-n2ccnc2)cc1,test_scaffolds
O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccoc1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(-n2ccnc2)nc1,test_scaffolds
COC(=O)c1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c1,test_scaffolds
O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCCC1,test_scaffolds
O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N1CCC1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccccc1NS(C)(=O)=O,test_scaffolds
CCc1nc(C)c2c(C)c(C(=O)Nc3ccccn3)sc2n1,test_scaffolds
O=C(Nc1ccc(-n2cccn2)nc1)c1ccccc1OC(F)F,test_scaffolds
CS(=O)(=O)c1ccccc1C(=O)Nc1ccc(-n2cccn2)nc1,test_scaffolds
Cc1ccnc(NC(=O)Cn2c(=O)oc3ccccc32)c1,test_scaffolds
O=C(Nc1ncccc1O)c1nn(-c2ccccc2)c2c1CCC2,test_scaffolds
Cc1ccc(NC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)nc1,test_scaffolds
Cc1cccc(NC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)n1,test_scaffolds
Cc1ccnc(NC(=O)c2nc(C)n(-c3ccc(F)cc3)n2)c1,test_scaffolds
Cc1nc(C(=O)Nc2ccccn2)nn1-c1ccc(F)cc1,test_scaffolds
CCOC(=O)c1ccoc1CNc1ccccc1C(N)=O,test_scaffolds
COc1ccc(NC(=O)c2cc(C)c(C)s2)cn1,test_scaffolds
O=C(NCc1ccccn1)c1cc2ccccc2cc1O,test_scaffolds
O=C(COc1ccc(-n2ccnc2)cc1)Nc1ccccc1,test_scaffolds
CC(O)c1nc2ccccc2n1CC(=O)N(C)Cc1cccs1,test_scaffolds
O=C(C1CCC1)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
O=C(CC1CCCC1)NCCc1nc2ccccc2[nH]1,test_scaffolds
O=C(Nc1nc2c(F)cc(F)cc2s1)c1cn2ccccc2n1,test_scaffolds
COc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCC3)c2)cc1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCC3)cc2)c1,test_scaffolds
Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCC3)cc2)c1C,test_scaffolds
CSc1nc2nc(C)cc(Nc3ccccc3)n2n1,test_scaffolds
Cc1ccc(NCC(=O)NCc2ccco2)cc1Br,test_scaffolds
O=C(Nc1ncccc1O)c1nn(-c2ccc(F)cc2)c2c1CCC2,test_scaffolds
COc1ccc(-c2nc(CSc3nc(N)cc(N)n3)co2)cc1,test_scaffolds
O=C(Nc1cnc2ccccc2c1)C1Cc2ccccc2O1,test_scaffolds
Nc1cc(N)nc(SCCC(=O)NCc2ccccc2Cl)n1,test_scaffolds
CN(Cc1ccccc1N1CCCC1)S(=O)(=O)c1cccc(F)c1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccncc2)cc1C,test_scaffolds
O=C(Nc1ccccn1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,test_scaffolds
NC(=O)c1ccccc1NCc1nc(-c2cccs2)no1,test_scaffolds
CCC(C)NC(=O)Cc1c(C)nc2ccccc2c1C,test_scaffolds
O=C(NCCc1cccnc1)c1ccc(OC(F)F)cc1,test_scaffolds
Cc1cc(NCCCn2cnc3ccccc32)n2ncnc2n1,test_scaffolds
O=C(NCc1nnc2n1-c1ccccc1CC2)C1CCCCC1,test_scaffolds
Cn1cc(C(=O)NCCc2cccs2)c2ccccc21,test_scaffolds
CCOC(=O)c1ccc(NCc2ccc(-n3cccn3)nc2)nc1,test_scaffolds
CC(=O)c1ccc(C(=O)NCCc2ccccn2)s1,test_scaffolds
Cc1cccc(NC(=O)c2ccc(N3CCCC3=O)cc2)n1,test_scaffolds
COCCN1C(=O)c2ccccc2NC1c1cccs1,test_scaffolds
O=C(Cc1ccc2ccccc2c1)NCc1cccnc1,test_scaffolds
COc1ccc(NC(=O)c2c(C)oc(C)c2C)cn1,test_scaffolds
O=C(CSc1ccncc1)NC1CCCCCC1,test_scaffolds
CC(NC(=O)c1cc2ccccc2oc1=O)c1cccnc1,test_scaffolds
O=C(Cc1cc(Cl)c2c(c1)OCCCO2)Nc1ccncc1,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)NC(C)C,test_scaffolds
Cc1cccnc1NC(=O)c1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1ccnc(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(N(C)C)cc2)cc1,test_scaffolds
Cc1cccnc1NC(=O)Cn1c(=O)n(C)c2ccccc21,test_scaffolds
Cc1cc(C)n(CC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1,test_scaffolds
NC(=O)CC(c1cccc(Oc2ccccc2)c1)n1ccnc1,test_scaffolds
CCOc1ccc2nc(SCc3nccn3C(F)F)[nH]c2c1,test_scaffolds
COc1cc2nc(CN3CC(C)OC(C)C3)[nH]c(=O)c2cc1OC,test_scaffolds
COC(=O)C1Cc2[nH]cnc2CN1C(=O)c1cccs1,test_scaffolds
O=C(NCc1nnc2ccccn12)c1ccc2[nH]nnc2c1,test_scaffolds
CC(NC(=O)c1ccc2[nH]cnc2c1)c1cc2ccccc2o1,test_scaffolds
CCOc1ccc(-n2c(SCC(N)=O)nc3ccccc32)cc1,test_scaffolds
O=C(NCCc1nc2ccccc2[nH]1)c1cccnc1N1CCCC1,test_scaffolds
O=C(Cc1ccccc1Cl)NC(Cc1ncc[nH]1)c1ccccc1,test_scaffolds
c1ccn2cc(CNc3ccc4nnnn4n3)nc2c1,test_scaffolds
Cc1nc2cc(NC(=O)c3cncn3-c3ccccc3)ccc2o1,test_scaffolds
Cc1cc(C)c2nc(SCC(=O)N(C)CCC#N)cc(C)c2c1,test_scaffolds
COc1ccc2c(C)cc(SCC(=O)N(C)CCC#N)nc2c1,test_scaffolds
CCn1c(NC(=O)c2ccc(S(C)(=O)=O)cc2)nc2ccccc21,test_scaffolds
Cn1cc(C(=O)NC(Cc2ncc[nH]2)c2ccccc2)cn1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1c[nH]nc1-c1ccc(F)cc1,test_scaffolds
COc1ccccc1OCCNC(=O)c1ccc2[nH]cnc2c1,test_scaffolds
CC(NC(=O)c1sccc1-c1ccccc1)c1ccncc1,test_scaffolds
Cc1nc2c3ccccc3nc(SCc3ccccn3)n2n1,test_scaffolds
O=C(CN1CCN(c2ccc(F)cc2)CC1)c1ccc[nH]1,test_scaffolds
Cc1cccc(NC(=O)CCn2cnc3ccccc3c2=O)n1,test_scaffolds
COc1ccccc1CC(=O)Nc1nc2ccccc2[nH]1,test_scaffolds
CC(OC(=O)c1ccsc1)C(=O)N1CCN(c2ccccc2)CC1,test_scaffolds
Cc1c(C(=O)Nc2ccncc2)oc2ccc(Cl)cc12,test_scaffolds
Clc1ccccc1N1CCN(c2ccc3nnnn3n2)CC1,test_scaffolds
Cc1ccc(NC(=O)Cc2csc(NC(=O)c3ccco3)n2)nc1,test_scaffolds
CCCNC(=O)C1CN(Cc2ccc(C#N)cc2)c2ccccc2O1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)o1,test_scaffolds
Cc1ccnc(NC(=O)CCc2ccc(C3CC3C)o2)c1,test_scaffolds
COc1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)cn1,test_scaffolds
Cc1ccoc1C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
Nc1nc(CSc2ccccn2)nc2sc3c(c12)CCCC3,test_scaffolds
CCc1ccc(C(=O)NCCn2c(C)nc3ccccc32)cc1,test_scaffolds
Cc1nc2cc(NC(C)C(=O)NCC(F)(F)F)ccc2o1,test_scaffolds
Cc1ccoc1C(=O)OC(C)C(=O)N1CCN(c2ccccc2)CC1,test_scaffolds
Nc1nc(COC(=O)c2ccco2)nc2sc3c(c12)CCCC3,test_scaffolds
COc1ccc(-c2nc(CC(=O)Nc3cccc(C)n3)cs2)cc1,test_scaffolds
Nc1nc(CSc2nnc3n2CCCCC3)nc2ccccc12,test_scaffolds
CN(C)c1cccc(C(=O)OCc2nc(-c3ccsc3)no2)c1,test_scaffolds
CN(C)c1ccc(C(=O)OCc2nc(-c3ccsc3)no2)cc1,test_scaffolds
Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3ccncc3)c12,test_scaffolds
CC(C(=O)Nc1sccc1C#N)N1CCN(c2ccccc2)CC1,test_scaffolds
C(=Cc1ccccn1)c1cccc(Nc2ccc3nnnn3n2)c1,test_scaffolds
Cc1ccccc1-n1c(C)nnc1SCC(O)c1ccccc1,test_scaffolds
Cc1cccc(N2CCN(C(=O)Cn3ccc(=O)[nH]c3=O)CC2)c1,test_scaffolds
CS(=O)(=O)c1cccc(NCc2nc(-c3cccs3)no2)c1,test_scaffolds
COc1ccc(NC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)cn1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(-n3cccc3)cc2)s1,test_scaffolds
CCc1cccc(C)c1Nc1nnc(SC2CCOC2=O)s1,test_scaffolds
COc1ccc(CC(=O)N2CCN(c3ccccc3F)CC2)cc1F,test_scaffolds
Cn1c(Nc2ccc(N3CCCC3=O)cc2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1-n1cncn1,test_scaffolds
Cc1cn2c([nH]1)c(-c1nc3ccccc3[nH]1)c(=O)c1ccccc12,test_scaffolds
O=C(Nc1ccc(F)cc1)c1nnc(Cn2ccnc2)s1,test_scaffolds
O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1n[nH]c2ccccc12,test_scaffolds
O=C(C1CCCC1)N1CCn2c1nc1ccccc12,test_scaffolds
O=C(c1cc(-c2ccco2)[nH]n1)N1CCCCCC1,test_scaffolds
COCCNC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
CCN1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)C1CCC1,test_scaffolds
NC(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
Cn1ccnc1C(NC(=O)CC1C=CCC1)c1ccccc1,test_scaffolds
Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC2)cc1,test_scaffolds
CC(NC(=O)c1cc2ccccc2s1)c1ccccn1,test_scaffolds
Cc1nc2cc(F)ccc2cc1C(=O)NCc1ccccn1,test_scaffolds
COCC(C)NS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
O=C(Nc1cccnc1)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
O=C(Nc1cccnc1)Nc1ccc2c(c1)CCO2,test_scaffolds
Cc1cccnc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
COC(=O)C(Cn1cnc2ccccc21)C(O)c1ccncc1,test_scaffolds
Cc1cccc(N2CCN(CC(=O)c3ccc[nH]3)CC2)c1,test_scaffolds
O=C(NCc1ccccn1)c1occc1-c1ccccc1,test_scaffolds
COc1cc(CNC(=O)CNC(=O)c2ccccc2)ccn1,test_scaffolds
CN(C)c1ccc(C(=O)NCCc2cccnc2)cc1,test_scaffolds
Cc1cccc(NCC(=O)NCc2ccco2)c1C,test_scaffolds
Cc1ccc(C(=O)NCCc2cccnc2)cc1F,test_scaffolds
CC(Nc1ccc2c(c1)CCC2)C(=O)N1CCCC1,test_scaffolds
Cc1cnc2c(S(=O)(=O)N(C)CC(=O)N(C)C)cccc2c1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2ccccc2F)CC1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(C#N)c(Cl)c2)CC(C)O1,test_scaffolds
Cn1cc(C(=O)Nc2cccnc2)c2ccccc21,test_scaffolds
CC1CN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC(C)O1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(C#N)cc2)CC(C)O1,test_scaffolds
CN(Cc1cccnc1)C(=O)C1Cc2ccccc2O1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(F)c(F)c2F)CC(C)O1,test_scaffolds
CSc1ccccc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
CNC(=O)Cc1ccc(NCc2nc(-c3cccs3)no2)cc1,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)NCC(C)C,test_scaffolds
Cc1ccc(NC(=O)CN2CC(C)OC(C)C2)c(Br)c1,test_scaffolds
Cc1ccc2c(CC(=O)Nc3ccc(-n4cncn4)nc3)coc2c1C,test_scaffolds
O=C(Nc1ccccn1)C1CCN(c2ccc3nnnn3n2)CC1,test_scaffolds
N#Cc1cnc(SCc2cn3cc(Cl)ccc3n2)nc1N,test_scaffolds
O=C(NCCc1cccs1)c1c[nH]nc1-c1ccc(F)cc1,test_scaffolds
CSc1ncc(C(=O)Nc2cccnc2)n1-c1ccccc1,test_scaffolds
COc1cc(CC(=O)NC(C)c2nc3ccccc3[nH]2)ccc1C,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)N1CCN(c2ccccc2O)CC1,test_scaffolds
O=C(Cc1ccccc1F)NC(Cc1ncc[nH]1)c1ccccc1,test_scaffolds
COc1ccc2nc(C)c(C(=O)Nc3cc(C)ccn3)cc2c1,test_scaffolds
c1csc(-c2n[nH]cc2CNCCc2c[nH]c3ccccc23)c1,test_scaffolds
CC(NC(=O)Cc1ccccc1Cl)c1nc2ccccc2[nH]1,test_scaffolds
Cc1ccc2[nH]c(SCC(=O)Nc3ccon3)nc2c1,test_scaffolds
Cc1oc(-c2ccccc2)nc1C(=O)Nc1nc2ccccc2[nH]1,test_scaffolds
Cc1cccn2cc(Cn3cnc4cc(Cl)ccc4c3=O)nc12,test_scaffolds
COc1cccc(CC(=O)NC(C)c2nc3ccccc3[nH]2)c1,test_scaffolds
COc1ccc(C)cc1CC(=O)NC(C)c1nc2ccccc2[nH]1,test_scaffolds
COCCNC(=O)CSc1nc2ccccc2n1-c1ccccc1,test_scaffolds
Cc1ccccc1Cn1c(CNC(=O)c2ccco2)nc2ccccc21,test_scaffolds
CN(Cc1nc2ccccc2n1Cc1ccccc1)C(=O)c1ccco1,test_scaffolds
Cc1ccc(Cn2c(CNC(=O)c3ccco3)nc3ccccc32)cc1,test_scaffolds
Cc1cccc(Cn2c(CNC(=O)c3ccco3)nc3ccccc32)c1,test_scaffolds
Cn1ccnc1C(Nc1ncnc2c1cnn2C)c1cccc(F)c1,test_scaffolds
CCCn1ccnc1SC(C)c1nc2ccccc2c(=O)[nH]1,test_scaffolds
Cn1c(=O)n(CC(=O)Nc2ccccn2)c2ccccc21,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)Nc2ccc(-n3cccn3)nc2)c1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)Nc2ccc(-n3cccn3)nc2)cc1,test_scaffolds
CCOC(=O)N1CCC(NC(=O)c2cncn2-c2ccccc2)CC1,test_scaffolds
O=C(Nc1ccc(-n2cccn2)nc1)c1ccc(Cl)cc1F,test_scaffolds
CCOc1ccc(CC(=O)NC(C)c2nc3ccccc3[nH]2)cc1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2nc3ccccc3[nH]2)c(OC)c1,test_scaffolds
c1ccc2c(CCNCc3ccc(-n4ccnc4)cc3)c[nH]c2c1,test_scaffolds
CC(NC(=O)C1(c2ccccc2)CC1)c1nc2ccccc2[nH]1,test_scaffolds
COc1ccccc1CC(=O)NC(C)c1nc2ccccc2[nH]1,test_scaffolds
N#CCSc1nc2ccccc2n1-c1ccccc1,test_scaffolds
CC(C)c1csc(NC(=O)c2cccc(Nc3ncccn3)c2)n1,test_scaffolds
COc1cc(CNC(=O)C(C)NC(=O)c2ccccc2Cl)ccn1,test_scaffolds
N#CCCn1c(-c2cscn2)nc2ccccc21,test_scaffolds
Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCOCC1,test_scaffolds
CN(Cc1ccco1)C(=O)Cn1c(C(F)(F)F)nc2ccccc21,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1C,test_scaffolds
COc1ccc2oc(C(=O)Nc3ccncc3)c(C)c2c1,test_scaffolds
N#Cc1ccc(N2CCC(C(=O)Nc3ccccn3)CC2)nc1,test_scaffolds
Cc1cccc(NC(=O)c2sc(NC(=O)c3ccco3)cc2C)n1,test_scaffolds
COc1ccc(NC(=O)c2ccc3c(c2)OCCCO3)cn1,test_scaffolds
CN(C)C(=O)c1ccc(NCc2nc(-c3cccs3)no2)cc1,test_scaffolds
COc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cn1,test_scaffolds
O=C(CSc1nc2cc(Cl)ccc2[nH]1)NCc1cccs1,test_scaffolds
COc1ccc(NC(=O)c2cc(Cl)c3c(c2)OCCCO3)cn1,test_scaffolds
Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)OCC(N)=O)c2n1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1,test_scaffolds
O=C(Cn1cnnn1)Nc1cccc(Cl)c1N1CCOCC1,test_scaffolds
O=C(CCc1cccnc1)Nc1ccccc1N1CCOCC1,test_scaffolds
NC(=O)c1sc2nc(C(F)(F)F)ccc2c1N,test_scaffolds
CN(Cc1nc2ccccc2[nH]1)C(=O)COc1cccc2ccccc12,test_scaffolds
CCOCCCNC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
CC(O)CNc1nc2ccccc2n1CC(=O)NCc1cccs1,test_scaffolds
CN(CCOc1ccc(F)cc1)C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
CCOc1ccc(-c2noc(CSc3nccn3C)n2)cc1,test_scaffolds
CN(Cc1cccs1)C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
Cc1cc(NC(=O)c2cc(-c3ccco3)[nH]n2)no1,test_scaffolds
CS(=O)(=O)Nc1ccccc1C(=O)Nc1nc2ccccc2[nH]1,test_scaffolds
Cc1ccc(-n2nc(C)c(NS(=O)(=O)c3cccs3)c2C)cc1,test_scaffolds
Cc1ccc(CC(=O)N2CCN(c3ccccc3O)CC2)cc1,test_scaffolds
Cc1cc(NCc2nc(-c3cccs3)no2)ccc1-n1cnnn1,test_scaffolds
O=C(Nc1ccc(-n2cccn2)nc1)c1c(F)cccc1Cl,test_scaffolds
CC(NC(=O)c1ccc(-n2cccc2)cc1)c1ccccn1,test_scaffolds
O=C(NCc1ccccn1)C1CCCc2ccccc21,test_scaffolds
O=C(NCc1ccccn1)c1cccc2cccnc12,test_scaffolds
Cc1ccc(C(=O)NCCc2cccnc2)c(C)c1,test_scaffolds
O=C(C1CC=CCC1)N1CCN(c2ccccc2O)CC1,test_scaffolds
Cc1cc(C(=O)CSc2ccc(C(F)(F)F)cn2)c(C)[nH]1,test_scaffolds
Cc1cc(C(=O)Nc2cnc3ccccc3c2)c(C)o1,test_scaffolds
O=C(Nc1ccc(-n2cccn2)nc1)c1ccc(F)c(F)c1,test_scaffolds
O=C(CCCc1cccs1)Nc1ccc(-n2cccn2)nc1,test_scaffolds
O=C(Nc1cccnc1)c1ccc2c(c1)OCCCO2,test_scaffolds
O=C(CCn1ccc2ccccc21)Nc1ccccn1,test_scaffolds
O=C(Nc1ccc(-n2cccn2)nc1)c1ccccc1,test_scaffolds
O=C(Nc1cccc(Nc2ccc3nnnn3n2)c1)C1CC1,test_scaffolds
CC(C)(C)C(=O)NCCC(=O)Nc1cnc2ccccc2c1,test_scaffolds
Nc1nccnc1C(=O)Nc1ccc(-n2cncn2)nc1,test_scaffolds
COc1cccc(C2CCCN2C(=O)Nc2cccnc2)c1,test_scaffolds
Cc1cccc(NC(=O)c2cc3ccccc3[nH]c2=O)n1,test_scaffolds
CN(C)c1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1ccccc1C(F)(F)F,test_scaffolds
Cc1cc(C(=O)CSc2nc3ccccc3n2C)c(C)n1C,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1c(F)cccc1Cl,test_scaffolds
CC(C)n1ncc2cc(NC(=O)Cc3cn4ccsc4n3)cnc21,test_scaffolds
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCOCC1,test_scaffolds
CC(Oc1ccccc1)c1nc2ccccc2n1CCC#N,test_scaffolds
CNC(=O)c1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)cn1,test_scaffolds
NC(=O)CCn1c(COc2ccc(Cl)cc2)nc2ccccc21,test_scaffolds
Cc1ccn2cc(C(=O)OC(C(=O)NC3CC3)c3ccccc3)nc2c1,test_scaffolds
OCCNc1nc2ccccc2n1Cc1cc(-c2cccs2)on1,test_scaffolds
COc1ccc(COCC(O)Cn2c(C)nc3ccccc32)cc1,test_scaffolds
Cc1ccc2[nH]c(SCC(=O)N(C)Cc3cccs3)nc2c1,test_scaffolds
Cn1ccnc1C(NC(=O)c1cnc2ccccc2n1)c1ccccc1,test_scaffolds
Cc1cccn2cc(COC(=O)c3n[nH]c(=O)c4ccccc34)nc12,test_scaffolds
c1cc(CN2CCN(c3ncnc4[nH]ncc34)CC2)ccn1,test_scaffolds
O=C(NCCOc1ccccc1)c1ccc2[nH]cnc2c1,test_scaffolds
CCn1c(CNC(=O)Cc2ccc(OC)cc2)nc2ccccc21,test_scaffolds
O=C(OCCOc1ccc(F)cc1)c1c[nH]nc1-c1ccccc1,test_scaffolds
O=S(=O)(Nc1ccc2cn[nH]c2c1)c1cc(F)cc(F)c1,test_scaffolds
NC(=O)Nc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2ccncc2)c1,test_scaffolds
CC(=O)Nc1ccc(SCC(=O)N(C)Cc2nccn2C)cc1,test_scaffolds
Cc1cc(C)c(C#N)c(Sc2nnc3ccccn23)n1,test_scaffolds
CCN(CCCNc1nn(C)c(=O)n(C)c1=O)c1ccccc1,test_scaffolds
Cc1cc(C)c(CNC(=O)CCc2nc3ccccc3[nH]2)c(=O)[nH]1,test_scaffolds
CC1CN(CC(=O)Nc2cccc(Cl)c2)CC(C)O1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(Cl)cc2F)CC(C)O1,test_scaffolds
CC(NC(=O)c1n[nH]c2ccccc12)c1ccc(-n2cncn2)cc1,test_scaffolds
O=C(Nc1ccccn1)C12CC3CC(CC(Br)(C3)C1)C2,test_scaffolds
CC(C)OCc1c(C(=O)Nc2ccncc2)oc2ccccc12,test_scaffolds
O=C(CCNC(=O)c1ccc2ccccc2c1)Nc1nncs1,test_scaffolds
O=C(Nc1nccs1)c1cccc(Nc2ncccn2)c1,test_scaffolds
Cn1nc(C(C)(C)C)cc1NC(=O)c1ccc(-n2ccnc2)nc1,test_scaffolds
N#Cc1ccccc1S(=O)(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cc(F)ccc2F)s1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(OC)nc2)c1C,test_scaffolds
Cc1nc2cc(NC(C)C(=O)Nc3ccccc3C#N)ccc2o1,test_scaffolds
Cc1cc(SCC(=O)N(C)CC(=O)N(C)C)nc2ccccc12,test_scaffolds
Cc1c(C(=O)Nc2ccncc2)oc2c(Cl)cccc12,test_scaffolds
CC(C)(CNC(=O)Cc1c(F)cccc1Cl)N1CCOCC1,test_scaffolds
Cc1occc1C(=O)NCCc1c[nH]c2ccccc12,test_scaffolds
O=C(CC1C=CCC1)N1CCN(C(=O)c2ccc3ccccc3c2)CC1,test_scaffolds
O=C(CNC(=O)c1ccc(Br)cc1)NCc1ccncc1,test_scaffolds
CCCNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
CCC(C)NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
Cc1ccccc1N1CCN(c2ccc3nnnn3n2)CC1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(OC)nc2)c1C,test_scaffolds
Cc1csc(SCc2ccc(C(=O)Nc3ccncc3)cc2)n1,test_scaffolds
CC(C)NC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
CC1Oc2ccccc2N(CCC(=O)NCc2ccccn2)C1=O,test_scaffolds
Cn1cc(C(=O)Nc2ccc(N3CCCCC3)c3ccncc23)cn1,test_scaffolds
Cc1ccc(Nc2nc(Cn3cnc(C#N)n3)cs2)cc1,test_scaffolds
Cc1nc2cc(NC(C)C(=O)Nc3ccc(C(N)=O)cc3)ccc2o1,test_scaffolds
Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21,test_scaffolds
O=C(NCCOc1ccc(Cl)cc1)c1ccc2[nH]cnc2c1,test_scaffolds
Cc1nc2ccccc2n1CCNc1ncnc2[nH]ncc12,test_scaffolds
O=C(OCCOc1ccccc1)c1c[nH]nc1-c1ccccc1,test_scaffolds
OC(Cn1c(-c2cscn2)nc2ccccc21)c1ccccc1,test_scaffolds
O=C1CN(Cc2c(-c3ccc(Cl)cc3)nc3sccn23)CCN1,test_scaffolds
Cc1ccc(C2=CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)cc1,test_scaffolds
Clc1ccc2nc(CNc3ncccn3)cn2c1,test_scaffolds
O=C(Nc1ccccc1)NC(c1ccccc1)c1ccccn1,test_scaffolds
CCCNC(=O)CNC(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CCOC(=O)CCSc1cc(C)nc2c(OC)cccc12,test_scaffolds
FC(F)(F)c1cccc(N2CCN(c3ccc4nnnn4n3)CC2)c1,test_scaffolds
CCc1ccccc1Nc1nc(N)nc(Cn2ccccc2=O)n1,test_scaffolds
CC1Cc2ccccc2N1CC(=O)N1CCc2sccc2C1,test_scaffolds
Cc1ccc(Cn2c(Cn3ccnc3)nc3ccccc3c2=O)cc1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(F)cc2)CC(C)O1,test_scaffolds
N#Cc1c(CCCNC(=O)c2ccc3c(c2)CCCC3)n[nH]c1N,test_scaffolds
COc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)c(OC)c1,test_scaffolds
CC(C(=O)NC1CCCCCC1)n1c(=O)c2c(ncn2C)n(C)c1=O,test_scaffolds
COC(=O)c1c(CNc2ccccc2C(N)=O)nc2ccccc2c1C,test_scaffolds
O=C(CSc1nccc(=O)[nH]1)c1c[nH]c2ccccc12,test_scaffolds
CCOc1ccccc1NC(C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
O=C(OCCNc1ncc(C(F)(F)F)cc1Cl)C1CCC1,test_scaffolds
O=C(Cn1cnc2ccccc21)OCC(=O)N1CCCC1,test_scaffolds
O=C(CNC(=O)c1cc(Cl)ccn1)Nc1ccncc1,test_scaffolds
O=C(NC1CCCc2ccccc21)c1cc(=O)[nH]c2ccccc12,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(Cl)cc2Cl)CC(C)O1,test_scaffolds
Nc1nc(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)n[nH]1,test_scaffolds
COc1ccc(C(=O)NCCC(=O)N2CCCC2)c(OC)c1,test_scaffolds
O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)NCc1ccco1,test_scaffolds
Cc1ccc(SC(C)C(=O)Nc2cc(C)on2)cc1,test_scaffolds
CCOc1ccc(SCC(=O)Nc2cc(C)on2)cc1,test_scaffolds
CC1CN(Cc2nc(-c3ccc(Cl)cc3)no2)CC(C)O1,test_scaffolds
Cc1nc(N2CCN(C(=O)C(C)C)CC2)c2c3c(sc2n1)CCC3,test_scaffolds
N#Cc1ccccc1NC(=O)NCCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
CN(C)c1nc(N)nc(CSc2ncnc3ccsc23)n1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Oc2ccc(C#N)cc2Cl)c1,test_scaffolds
O=C(COC(=O)c1ccc(F)c(F)c1)NCc1ccco1,test_scaffolds
COC(=O)c1cccc(NC(=O)CCOc2ccccc2F)c1,test_scaffolds
CC(C)(CNC(=O)Cc1ccc(Cl)cc1)N1CCOCC1,test_scaffolds
COc1ccc(O)c(C(=O)OCc2nc(-c3ccsc3)no2)c1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccccc2C(F)(F)F)s1,test_scaffolds
Cn1cccc1C(=O)COc1ccccc1C(N)=O,test_scaffolds
O=C(NC1CC(=O)N(CC2CCCCC2)C1)c1cccnc1,test_scaffolds
Cc1cc(C)n(CC(C)Nc2nncc(-c3ccc(F)cc3)n2)n1,test_scaffolds
O=C1CN(C(=O)CC2c3ccccc3CCc3ccccc32)CCN1,test_scaffolds
CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NC(=O)C(C)(C)O)C1,test_scaffolds
Clc1ccc2nc(CSc3ccccn3)cn2c1,test_scaffolds
CN(Cc1ccon1)C(=O)c1cn(Cc2cccc3ccccc23)nn1,test_scaffolds
O=C(Nc1cnc2ccccc2c1)c1ccc2[nH]cnc2c1,test_scaffolds
CC1CCC(NC(=O)c2cncn2-c2ccc(F)cc2)CC1,test_scaffolds
O=C1CCCCN1CCC(=O)N1CCOC(Cc2cccc(F)c2)C1,test_scaffolds
c1ccc2c(c1)CCC2Nc1ncnc2[nH]ncc12,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)CN1CC(C)OC(C)C1,test_scaffolds
Cn1ncc2c(N3CCN(c4ncnc5[nH]ncc45)CC3)ncnc21,test_scaffolds
CCNC(=O)NC1CCCc2nc(-c3cccnc3)ncc21,test_scaffolds
CCn1c(CNC(=O)Cc2c[nH]c3ccccc23)nc2ccccc21,test_scaffolds
COCCC(=O)NC1CCCc2nc(-c3cccnc3)ncc21,test_scaffolds
CC1(C)C(C(=O)N2CCC3(CCCN(CC4CCC4)C3=O)C2)C1(C)C,test_scaffolds
CCOc1ncccc1C(=O)Nc1nc(-c2ccc(C)o2)cs1,test_scaffolds
Cc1ccoc1C(=O)N1CCOC(Cc2ccc(F)cc2)C1,test_scaffolds
O=C(c1cn[nH]c1)N1CCC2(CCCN(CC3CCCCC3)C2=O)C1,test_scaffolds
NC(=O)Cc1nc(-c2cccc(Cl)c2)cs1,test_scaffolds
NC(=O)c1ccccc1OCc1nccn1C(F)F,test_scaffolds
N#Cc1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1,test_scaffolds
CS(=O)(=O)NC1CCCc2nc(-c3cccnc3)ncc21,test_scaffolds
C=CCNC(=O)Cc1c(C)nc2ccccc2c1C,test_scaffolds
O=C(NCc1nc2ccccc2[nH]1)c1ccc(-n2cccn2)cc1,test_scaffolds
O=C(COc1ccccc1)N1CCOC(Cc2ccccc2)C1,test_scaffolds
Cc1cc(CNc2nc3nonc3nc2N2CCCCCC2)nn1C,test_scaffolds
COc1cccc(-c2cnnc(N(C)CCn3nc(C)cc3C)n2)c1,test_scaffolds
COc1ccc(-c2cnnc(NC(C)Cn3nc(C)cc3C)n2)cc1,test_scaffolds
CN(C(=O)C1CCN(c2ccccc2)C1=O)C1CCOCC1,test_scaffolds
O=C1CCCN1CC(=O)N1CCc2onc(-c3cccc(F)c3)c2C1,test_scaffolds
O=C(OCc1ccccc1F)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
COc1cccc(NC(=O)NC(c2ccccc2)c2ccccn2)c1,test_scaffolds
Cc1ccc(-c2cnnc(NCc3csc(-c4ccccc4)n3)n2)o1,test_scaffolds
NC(=O)Cn1c(CSc2ccccn2)nc2ccccc2c1=O,test_scaffolds
COc1ccc(C)cc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
CCc1nc(CSc2ccc(S(=O)(=O)N(C)C)cn2)cs1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1cc(F)c(F)cc1Cl,test_scaffolds
CC(=O)c1cccc(OCC(=O)Nc2nnc(C)s2)c1,test_scaffolds
C#CCN(CC=C)c1nc2nonc2nc1N1CCCC1,test_scaffolds
COCc1ccc(C(=O)N2CCOC(Cc3ccccc3Cl)C2)o1,test_scaffolds
O=C(CCn1cccn1)N1CCCC(CCc2ccc(F)cc2F)C1,test_scaffolds
COc1ccnc(NCc2ccc(OC)c(OC)c2)n1,test_scaffolds
Cc1cc2ncn(-c3ncnc4c3cnn4C)c2cc1C,test_scaffolds
CN(CC1COCCO1)C(=O)c1cn(CCc2ccccc2)nn1,test_scaffolds
Cc1nc(C)c(CCC(=O)Nc2cnc3ccccc3c2)c(=O)[nH]1,test_scaffolds
COc1ccc(CC2CN(C(=O)c3ocnc3C)CCO2)cc1,test_scaffolds
O=C(CNC(=O)c1ccccc1F)NCc1ccncc1,test_scaffolds
CSc1ccccc1C(=O)N1CCOC(Cc2cccc(F)c2)C1,test_scaffolds
NC(=O)CCSc1nc2cc(Cl)ccc2o1,test_scaffolds
O=C(C1CC2C=CC1C2)N1CCc2onc(-c3cccc(F)c3)c2C1,test_scaffolds
CC(C)(C)Nc1nc(-c2ccc(O)cc2O)cs1,test_scaffolds
OC1CCCN(c2nc3nonc3nc2NC2CCCC2)C1,test_scaffolds
Cc1cc(C(=O)N2CCCC(Nc3ccc(F)cc3)C2)n(C)n1,test_scaffolds
CCc1cccc(OCC(=O)Nc2nnc(C)s2)c1,test_scaffolds
c1coc(-c2nnc(Cn3nnc(-c4cccs4)n3)o2)c1,test_scaffolds
Cc1cc2ncn(CC(O)COCc3cccs3)c2cc1C,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1cccc(-n2cnnn2)c1,test_scaffolds
Cc1cc(NC(=O)c2oc3c(F)cccc3c2C)no1,test_scaffolds
C=C(C)CNC(=O)C1CCC(=O)N(C2CCCC2)C1,test_scaffolds
COc1ccccc1NC(=O)N1CCOC(Cc2ccc(F)cc2)C1,test_scaffolds
O=C(Nc1ccncc1)c1ccccc1SCc1ccsc1,test_scaffolds
CS(=O)(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F,test_scaffolds
O=C(CCc1ccsc1)Nc1ccc(CN2CCOCC2)cc1,test_scaffolds
CC(NC(=O)Cc1cccc(F)c1)c1ccc(S(N)(=O)=O)cc1,test_scaffolds
C=CCC(=O)NC1CC(=O)N(CC2CCCCC2)C1,test_scaffolds
Cn1c(N)c(-c2csc(Cc3ccccc3)n2)c(=O)n(C)c1=O,test_scaffolds
Cc1ccc(-n2ncc3c2CCCC3NC(=O)C2CCCC2)cc1C,test_scaffolds
CC1CN(C(C)C(=O)Nc2cccc(C#N)c2)CC(C)O1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccccc2C#N)CC(C)O1,test_scaffolds
O=C(NCCC1CCCCO1)c1coc(COc2cccc(F)c2)n1,test_scaffolds
Cc1cc(C)c(C#N)c(Oc2ccc(-c3nnco3)cc2)n1,test_scaffolds
CN(C)c1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
CN(C)C(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
O=C(CCc1ccco1)NC1CC(=O)N(C2Cc3ccccc3C2)C1,test_scaffolds
COC(=O)C(N)CSc1cc(C)nc2ccc(OC)cc12,test_scaffolds
CC(C)C(=O)Nc1ccc(SCc2cccnc2)cc1,test_scaffolds
CCNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
CC(C)CNC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
CCn1c(=O)n(CC(=O)OCc2ccc(C#N)cc2)c2ccccc21,test_scaffolds
CCn1c(=O)n(CC(=O)OCc2ccccc2)c2ccccc21,test_scaffolds
CCCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(C)s2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(F)cc2Cl)s1,test_scaffolds
COc1cc2c(cc1-c1csc(NCc3ccco3)n1)C(=O)CO2,test_scaffolds
O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(=O)[nH]n1,test_scaffolds
NS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3s2)c1,test_scaffolds
O=C(Nc1nc2c(C(F)(F)F)cccc2s1)c1ccncc1,test_scaffolds
O=C(Nc1nc2c(C(F)(F)F)cccc2s1)c1ccco1,test_scaffolds
Cn1nc(C(=O)Nc2nc3c(s2)CCCC3)ccc1=O,test_scaffolds
Cc1cnc(NC(=O)Cn2c(=O)oc3ccccc32)s1,test_scaffolds
COc1ccc(C)cc1-c1csc(NC(C)=O)n1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cccc2ccccc12,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
CCC(OC(=O)c1ccccc1O)C(=O)Nc1cc(C)on1,test_scaffolds
CCC(OC(=O)c1cc(C)cc(C)c1)C(=O)Nc1cc(C)on1,test_scaffolds
CCC(OC(=O)c1ccc(OC)cc1F)C(=O)Nc1cc(C)on1,test_scaffolds
CCC(C)NC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
Cc1nc2cc(NC(=O)CCCn3c(C)csc3=O)ccc2[nH]1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(NC(=O)CC(C)C)n2)c(F)c1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)cs2)c1C,test_scaffolds
Cc1cnc(NC(=O)c2nc(-c3ccccc3)oc2C)s1,test_scaffolds
CC1CN(C(C)C(=O)Nc2cccc(S(N)(=O)=O)c2)CC(C)O1,test_scaffolds
Cc1noc(C)c1CSc1ncc(-c2ccc(F)cc2)[nH]1,test_scaffolds
CCC(OC(=O)c1cccc(C)c1)C(=O)Nc1cc(C)on1,test_scaffolds
Cc1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1S(N)(=O)=O,test_scaffolds
CCCc1nc2ccccc2n1CC(=O)NCc1ccco1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1ccc(F)cc1Cl,test_scaffolds
CS(=O)(=O)NCC1OC(CC(=O)N2CCOCC2)C(O)C1O,test_scaffolds
O=C(Nc1cccc(-n2cnnn2)c1)c1ccc2[nH]cnc2c1,test_scaffolds
O=C(NCCc1ccco1)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(C(N)=O)cc2)c(C)n1Cc1ccccc1,test_scaffolds
NC(=O)c1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1,test_scaffolds
Cc1noc2nc(-c3cccs3)cc(C(=O)Nc3ccncc3)c12,test_scaffolds
COc1ccc2cc(C(=O)Nc3ccc(F)cc3F)c(C)nc2c1,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)NCc1ccccc1Cl,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(F)cc1Cl,test_scaffolds
Cc1c(C(=O)NC2CCCC2)cnn1-c1ccccc1,test_scaffolds
NC(=O)c1ccc(N2CCCCC2)c(NC(=O)C2CC2)c1,test_scaffolds
Cc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1F,test_scaffolds
O=C(Nc1ccncc1)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
O=C(CNC(=O)NCc1ccccc1)NCCc1ccc(Cl)cc1,test_scaffolds
O=C(NC1CCCCCC1)C1CCCN(C(=O)c2ccc(F)cc2)C1,test_scaffolds
CCn1c(C)cc(C(=O)NC2CCCCCC2)c1C,test_scaffolds
Cn1c(Nc2ccc3[nH]c(=O)[nH]c3c2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
O=C(NCc1ccncc1)c1cc(=O)[nH]c2ccccc12,test_scaffolds
Fc1ccc(-c2csc(C=Cc3cccnc3)n2)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(F)cc2)c1C,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2cc(C)n(C3CC3)c2C)CC1,test_scaffolds
COC(=O)c1ccccc1N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3cnn4cccnc34)CC2)c1,test_scaffolds
CC(=O)c1oc2ccccc2c1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
O=C(Cc1cc(Cl)c2c(c1)OCCO2)NCc1ccc(F)cc1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2)c1C,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cccc(F)c2)c1C,test_scaffolds
O=C(c1ccsc1)N1CCN(c2ncccn2)CC1,test_scaffolds
CCc1ccc(C(=O)OC(C)C(=O)Nc2cc(C)on2)cc1,test_scaffolds
Cc1[nH]c(C(=O)N2CCOCC2)c(C)c1C(=O)OC(C)C,test_scaffolds
O=C(NCc1cccc(NC(=O)C2CC2)c1)c1ccc(=O)[nH]c1,test_scaffolds
O=C(c1cc2ccccc2[nH]c1=O)N1CCCCC1,test_scaffolds
CCCCC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1ccsc1,test_scaffolds
O=C(NCc1ccccc1)NCc1ccc(F)cc1,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3ccc4ccccc4n3)CC2)c1,test_scaffolds
CN(CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1)Cc1ccccc1F,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3cnn(-c4ccccc4)n3)CC2)c1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(S(C)(=O)=O)cc2)s1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1,test_scaffolds
CCCC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1,test_scaffolds
CC1CC1C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1,test_scaffolds
COc1cccc(NC(=O)CN2CC(C)OC(C)C2)c1,test_scaffolds
O=C(CC12CC3CC(CC(Br)(C3)C1)C2)Nc1cccnc1,test_scaffolds
Cc1ccnc(SCc2cn3c(C)cccc3n2)n1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC(C)O1,test_scaffolds
CC1CN(CC(=O)Nc2cccc(Cl)c2Cl)CC(C)O1,test_scaffolds
CC1CN(CC(=O)Nc2c(C(C)C)cccc2C(C)C)CC(C)O1,test_scaffolds
COC(=O)c1ccccc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(C)O1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(SC(F)F)cc2)CC(C)O1,test_scaffolds
CC1CN(CC(=O)Nc2c(F)cccc2F)CC(C)O1,test_scaffolds
CC1CN(CC(=O)Nc2cccc(C#N)c2)CC(C)O1,test_scaffolds
CC1CN(CC(=O)NC2CCCc3ccccc32)CC(C)O1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(OC(F)F)cc2)CC(C)O1,test_scaffolds
Cc1nc(-c2ccc(CCNC(=O)c3ccc(F)cc3)cc2)cs1,test_scaffolds
Cc1nc(-c2ccc(CCNC(=O)c3ccccc3)cc2)cs1,test_scaffolds
Cc1cccc(CCC(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)c1,test_scaffolds
COc1ccc(CC(=O)NC2CCSc3c(F)cccc32)cc1,test_scaffolds
COc1ccc(OCC(=O)NC2CCSc3c(F)cccc32)cc1,test_scaffolds
CC(C)c1n[nH]c(SCC(=O)c2ccc(S(C)(=O)=O)cc2)n1,test_scaffolds
Cc1cc(C)c(NC(=O)Cn2c(C)csc2=O)c(Cl)c1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(N2CCCC2=O)cc1,test_scaffolds
O=C(NC1CCSc2c(F)cccc21)c1ccoc1,test_scaffolds
Cn1ncc2c(=O)n(Cc3cccc(F)c3F)cnc21,test_scaffolds
CC(=O)Nc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)cs1,test_scaffolds
CC(=O)Nc1nc(-c2ccc(NC(=O)C(C)C)cc2)cs1,test_scaffolds
COc1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
Cc1nc(-c2ccc(S(=O)(=O)N(C)C)cc2)cs1,test_scaffolds
CCOc1ccc(OCC)c(-c2csc(NC(C)=O)n2)c1,test_scaffolds
CC(=O)NCCCc1ccc(-c2csc(NC(C)=O)n2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)CN2CC(C)OC(C)C2)c1,test_scaffolds
CC1CN(C(C)C(=O)Nc2cccc(Cl)c2)CC(C)O1,test_scaffolds
CC1CN(CC(=O)Nc2cc(F)ccc2F)CC(C)O1,test_scaffolds
O=C(NCc1ccc(Cn2cccn2)cc1)c1ccc2ccccc2n1,test_scaffolds
Cc1noc(C)c1CC(=O)NCc1ccc(Cn2cccn2)cc1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccc(Cn2cccn2)cc1,test_scaffolds
Cc1cccc2nc(C(=O)Nn3cnc4c(cnn4C)c3=O)cn12,test_scaffolds
C#CCNC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
CC(=O)Nc1ccccc1NC(=O)C1CCCCC1,test_scaffolds
CS(=O)(=O)Nc1ccccc1C(=O)OCc1nc2ccccc2o1,test_scaffolds
CCN(C(=O)CSc1nc(N)cc(N)n1)C1=CCCC1,test_scaffolds
Cc1ccn2c(=O)cc(CNc3cccc(C(=O)NC4CC4)c3)nc2c1,test_scaffolds
CC(=O)c1ccc(NCc2nc(-c3cccs3)no2)cc1,test_scaffolds
CSc1ncccc1C(=O)Nc1ccccc1N1CCCC1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)CC(C)O1,test_scaffolds
COc1ccc(CCSc2ncc(C#N)c(N)n2)cc1,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2C(F)(F)F)CC(C)O1,test_scaffolds
O=C(Cc1cc(-c2ccccc2)on1)Nc1ccccn1,test_scaffolds
Cc1ccnc(NC(=O)Cc2cc(-c3ccccc3)on2)c1,test_scaffolds
Cc1cccnc1NC(=O)Cc1cc(-c2ccccc2)on1,test_scaffolds
Cc1cccc(NC(=O)Cc2cc(-c3ccccc3)on2)n1,test_scaffolds
O=C(Cc1cc(-c2ccc(Cl)cc2)on1)Nc1ccccn1,test_scaffolds
O=C(Cc1cc(-c2ccc(F)cc2)on1)Nc1ccccn1,test_scaffolds
COc1cccc(-c2cc(CC(=O)Nc3cc(C)ccn3)no2)c1,test_scaffolds
COc1cccc(-c2cc(CC(=O)Nc3ncccc3C)no2)c1,test_scaffolds
COc1cccc(-c2cc(CC(=O)Nc3cccc(C)n3)no2)c1,test_scaffolds
COc1ccc(-c2cc(CC(=O)Nc3ccccn3)no2)cc1,test_scaffolds
COc1ccc(-c2cc(CC(=O)Nc3ncccc3C)no2)cc1,test_scaffolds
COc1ccc(-c2cc(CC(=O)Nc3cccc(C)n3)no2)cc1,test_scaffolds
COc1ccc(-c2cc(CC(=O)Nc3ccccn3)no2)cc1OC,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)Nc3ccccc32)cn1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(F)c(Cl)c2)CC(C)O1,test_scaffolds
O=C(NCc1cc(-c2ccc(F)cc2)on1)c1ccccc1,test_scaffolds
COc1cccc(C(=O)NCc2cc(-c3ccc(F)cc3)on2)c1,test_scaffolds
O=C(COc1ccccc1)NCc1cc(-c2ccc(F)cc2)on1,test_scaffolds
COc1cccc(-c2cc(CNC(=O)c3ccccc3)no2)c1,test_scaffolds
COc1cccc(C(=O)NCc2cc(-c3cccc(OC)c3)on2)c1,test_scaffolds
COc1ccc(C(=O)NCc2cc(-c3cccc(OC)c3)on2)cc1,test_scaffolds
COc1ccc(-c2cc(CNC(=O)c3ccccc3)no2)cc1,test_scaffolds
COc1ccc(-c2cc(CNC(=O)c3cccc(OC)c3)no2)cc1,test_scaffolds
COc1ccc(C(=O)NCc2cc(-c3ccc(OC)cc3)on2)cc1,test_scaffolds
COc1ccc(-c2cc(CNC(=O)c3ccccc3F)no2)cc1,test_scaffolds
COc1ccc(-c2cc(CNC(=O)c3cccc(F)c3)no2)cc1,test_scaffolds
COc1ccc(-c2cc(CNC(=O)c3ccc(F)cc3)no2)cc1,test_scaffolds
COc1ccc(-c2cc(CNC(=O)c3c(F)cccc3F)no2)cc1,test_scaffolds
COc1ccc(-c2cc(CNC(=O)c3ccc(F)c(F)c3)no2)cc1,test_scaffolds
COc1ccc(-c2cc(CNC(=O)COc3ccccc3)no2)cc1,test_scaffolds
COc1ccc(-c2cc(CNC(=O)Cc3ccccc3)no2)cc1,test_scaffolds
COc1ccc(-c2cc(CNC(=O)c3ccccc3)no2)cc1OC,test_scaffolds
NS(=O)(=O)c1ccc(Sc2ccccc2F)nc1,test_scaffolds
Cc1occc1-c1nnc(SC2CCCC2=O)n1-c1ccccc1,test_scaffolds
CC(=O)c1ccc(N2CCN(c3ccc4nnnn4n3)CC2)c(F)c1,test_scaffolds
CCc1cc2c(=O)n(CCc3ccncc3)cnc2s1,test_scaffolds
Cn1ncc2c(Nc3ccc4[nH]c(=O)[nH]c4c3)ncnc21,test_scaffolds
Cc1cccc(NC(C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,test_scaffolds
O=c1c2ccsc2ncn1CCc1ccncc1,test_scaffolds
Cc1ccc(OCc2nc(C(=O)OCc3cccnc3)cs2)cc1,test_scaffolds
O=C(CSc1nccn1C1CC1)N1CCCc2ccccc21,test_scaffolds
c1csc(-c2cc(CSc3nccn3C3CC3)no2)c1,test_scaffolds
CCCCCCn1c(N2CCCC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
COCCn1c(N2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
CCCCCn1c(N2CCC(C)CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
COc1ccc2c(=O)cc(-c3csc(NC(C)C)n3)[nH]c2c1,test_scaffolds
CCCCCn1c(N2CCCC(C)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
COc1ccccc1CNC(=O)NCc1ccccc1,test_scaffolds
COc1cccc(CNC(=O)NCc2ccccc2)c1,test_scaffolds
CN(C(=O)c1ccncc1)c1nc2ccccc2s1,test_scaffolds
CC=CCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
N#Cc1cnc2c(F)cc(Br)cc2c1Cl,test_scaffolds
C=CCc1cc(-c2nc3ccccc3c(=O)[nH]2)cc(OC)c1O,test_scaffolds
CCN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccccc1,test_scaffolds
CC1=CC(C)C2(CO)COC(c3ccco3)C1C2C,test_scaffolds
O=C(Nc1ccccc1Cl)C1CC(O)=Nc2nc3ccccc3n21,test_scaffolds
CC1CC(=O)c2cnc(NC(=O)CSc3nnnn3C)nc2C1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)OCC(C)C)cc1,test_scaffolds
CCOC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
COc1ccccc1-c1c(C)nn2c(N)c(C#N)cnc12,test_scaffolds
CC1CN(CC(=O)Nc2c(Cl)cccc2Cl)CC(C)O1,test_scaffolds
COc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cc1C,test_scaffolds
O=C(NCCc1cn2ccccc2n1)c1ccc2ccccc2n1,test_scaffolds
Cc1cnc2n(c1=O)C(CC(=O)Nc1ccncc1)CS2,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccncc1,test_scaffolds
CCCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccncc1,test_scaffolds
CC(C)(C)c1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccncc1,test_scaffolds
Cc1cnccc1-c1cnc(N2CCCC(O)C2)nc1-c1ccco1,test_scaffolds
CCc1c(C)nc2n(c1=O)C(CC(=O)Nc1ccncc1)CS2,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCCc2cn3ccccc3n2)c1,test_scaffolds
Cc1cc(C(=O)N2CCC(c3noc(-c4ccccn4)n3)CC2)on1,test_scaffolds
O=C(Cn1cncn1)N1CCC(c2noc(-c3ccccn3)n2)CC1,test_scaffolds
O=C(c1ccco1)N1CCC(c2noc(-c3ccncc3)n2)CC1,test_scaffolds
O=C(Cn1c(-c2ccc(F)cc2)cc2cccnc21)NC1CC1,test_scaffolds
O=C(C1CCOCC1)N1CCC(c2n[nH]c3ncccc23)CC1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(C(=O)OCC#N)cc1,test_scaffolds
Cc1c(C(=O)Nc2cccc(C(N)=O)c2)sc2ccccc12,test_scaffolds
CCc1cccc(C)c1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
CCC(C)NC(=O)c1ccccc1NC(=O)c1c(C)noc1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)CCOc2ccc(F)cc2)c1C,test_scaffolds
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)C2CCC2)c1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(C)c(OC)c2)s1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(Br)cc2F)CC(C)O1,test_scaffolds
CC(=O)c1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
CC1CN(CC(=O)Nc2cc(Cl)cc(Cl)c2)CC(C)O1,test_scaffolds
COc1ccccc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(Cl)cc2)CC(C)O1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(Cl)c(Cl)c2)CC(C)O1,test_scaffolds
Cc1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1Cl,test_scaffolds
CC1CN(CC(=O)Nc2ccc(F)c(F)c2)CC(C)O1,test_scaffolds
CCOc1ccccc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
CC(=O)c1ccccc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
Cc1csc(NC(=O)c2nc(-c3ccccc3)oc2C)n1,test_scaffolds
COc1ccc(OC)c(NC(=O)C(C)OC(=O)c2cccs2)c1,test_scaffolds
Cc1nc(SCC(=O)N2CCCC(C(N)=O)C2)nc(C)c1C,test_scaffolds
O=C1COc2ccc(C(=O)Nc3ccc(F)c(F)c3F)cc2N1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cc3cc(F)ccc3s2)cc1,test_scaffolds
CC1CN(CC(=O)Nc2cc(Cl)ccc2F)CC(C)O1,test_scaffolds
O=C(Cc1nc(-c2ccc3[nH]c(=O)oc3c2)cs1)N1CCOCC1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cccc3ncccc23)c1,test_scaffolds
Cc1noc2nc(-c3cccs3)cc(C(=O)Nc3ccn(C)n3)c12,test_scaffolds
O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccn1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccccc2)c1C,test_scaffolds
CC1CN(CC(=O)Nc2ccc(Cl)cc2Cl)CC(C)O1,test_scaffolds
CN(CCOc1ccc(F)cc1)c1ccc2nnnn2n1,test_scaffolds
Cc1cc(C(=O)N2CCN(CCOc3ccccc3)CC2)no1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3cc(C)on3)CC2)cc1F,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(Cl)cc2)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(OC)c(F)c2)c1C,test_scaffolds
NC(=O)C1CCN(c2ccc3ccccc3n2)CC1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)COC(=O)c1ccc(-n2cccn2)cc1,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)NCc1nnc2ccccn12,test_scaffolds
CC(C)(C)C(=O)NCC(=O)Nc1cccc2cccnc12,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)CN2CCCC(C(F)(F)F)C2)c1C,test_scaffolds
CC(Oc1ccc2c(c1)OCO2)C(=O)NCc1ccccc1Cl,test_scaffolds
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1ccsc1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(C(N)=O)cc2)CC(C)O1,test_scaffolds
O=C(Nc1ccc2c(c1)CCC2)c1ccc(-n2cnnn2)cc1,test_scaffolds
COc1ccc(C(N)=O)c(OCC(=O)c2ccc[nH]2)c1,test_scaffolds
CC(C)(C)NC(=O)COC(=O)C1CC2CCCC(C1)C2=O,test_scaffolds
O=C(COC(=O)c1ccc2c(c1)CCC(=O)N2)NCc1ccccc1,test_scaffolds
Cc1nn2c(nc(N3CCNC(=O)CC3)c3ccccc32)c1Cl,test_scaffolds
Cc1cc(C(=O)CSc2nc(C3CCCO3)n[nH]2)c(C)n1C,test_scaffolds
COc1ccccc1CNC(=O)CSc1nc(C2CC2)n[nH]1,test_scaffolds
Cc1cc(C(=O)NCCSc2ccc(Cl)cc2)on1,test_scaffolds
Nc1nc(N)nc(COc2ccccc2C(=O)Nc2ccccc2)n1,test_scaffolds
Cc1ccc(-c2noc(C(C#N)C(=O)c3ccccc3)n2)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(F)cc2)c1C,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(F)cc2)c1C,test_scaffolds
O=C(CCC(=O)N1CCOCC1)Nc1cccc2cccnc12,test_scaffolds
Cc1ccc(F)cc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
CC(C)NC(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
Cc1ccc(CNc2nncc(-c3cccc4ccccc34)n2)o1,test_scaffolds
C=CCCC(=O)NC1CCCc2c1cnn2-c1ccccc1F,test_scaffolds
O=C(CC(c1ccc(O)cc1)c1ccccc1O)NC1CCC1,test_scaffolds
O=C(CCc1ccsc1)N1CCOC(Cc2ccccc2)C1,test_scaffolds
Cc1noc(C)c1C(=O)N1CCC2(CCCN(CC3CC3)C2=O)C1,test_scaffolds
COc1cccc(OCc2nc(C(=O)N3CCC(C)CC3)co2)c1,test_scaffolds
O=C(CCn1cccn1)N1CCCC(CCc2ccc(F)c(F)c2)C1,test_scaffolds
O=C(NCC1COCCO1)c1cn(CCc2ccccc2)nn1,test_scaffolds
O=C(CCn1cccn1)N1CCCC(CCc2cccc(F)c2)C1,test_scaffolds
Cc1ncoc1C(=O)N1CCOC(Cc2ccccc2)C1,test_scaffolds
O=C(NC1CC(=O)N(CCCc2ccccc2)C1)C1CCCC1,test_scaffolds
CC(C)OCCNc1nc2nonc2nc1NC1CCCC1,test_scaffolds
O=C(C1CC1)N1CCCC(Nc2ccc(F)c(F)c2)C1,test_scaffolds
C#Cc1cccc(C(=O)N2CCOC(CCc3ccccc3)C2)c1,test_scaffolds
COC(=O)CCC(=O)NC1CC(=O)N(CC2CCCCC2)C1,test_scaffolds
COC(CNc1nncc(-c2ccc(C)o2)n1)c1cccs1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(Nc3ccc(F)c(F)c3)C2)cn1,test_scaffolds
Cc1cc(CNC(=O)C2CCC(=O)N(C3CCCCCC3)C2)no1,test_scaffolds
CC1CCCN(C(=O)c2coc(COc3cccc(F)c3F)n2)C1,test_scaffolds
Cc1cccc(CN2CCCC3(CCN(C(=O)C4CCC4)C3)C2=O)c1,test_scaffolds
O=C(NC1CCC1)C1CCC(=O)N(Cc2cccc(F)c2)C1,test_scaffolds
CCc1ccccc1NC(=O)NC1CC(=O)N(CC(C)(C)C)C1,test_scaffolds
CSc1ccccc1C(=O)N1CCOC(Cc2ccccc2)C1,test_scaffolds
Cc1ccnn1CCC(=O)NC1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
CC#CC(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1,test_scaffolds
CCOc1ccc(CC(=O)NCc2cc(-c3cccs3)on2)cc1,test_scaffolds
COc1cccc(-c2cc(COC(=O)C3CC3)no2)c1,test_scaffolds
COc1ccc(-c2cc(COC(=O)C3CC3)no2)cc1OC,test_scaffolds
O=S(=O)(NCc1ccco1)c1ccc(NC2CCCCCC2)nc1,test_scaffolds
COc1ccnc(NCC(c2c(F)cccc2Cl)N(C)C)n1,test_scaffolds
O=S(=O)(c1cccc(Cl)c1)N1CCN(c2nccs2)CC1,test_scaffolds
Cc1nc2ccccc2nc1Nc1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1nc2cc(NC(=O)COc3ccc(F)cc3)ccc2o1,test_scaffolds
COc1ccc(OC)c(C(=O)Nc2nc3ccccc3[nH]2)c1,test_scaffolds
Cn1cnc2c1c(=O)n(CCOc1ccccc1F)c(=O)n2C,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccccc1O,test_scaffolds
Cc1cnc2c(S(=O)(=O)N(CC(N)=O)C(C)C)cccc2c1,test_scaffolds
O=c1[nH]c2ccccc2n1CCCSc1nnnn1C1CCCC1,test_scaffolds
CS(=O)(=O)c1snnc1C1CCCN(C(=O)c2ccco2)C1,test_scaffolds
COc1ccccc1OCC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
O=C(CNC(=O)c1ccco1)Nc1nnc(C2CC2)s1,test_scaffolds
CN(CC(=O)NC1CCCCCC1)C(=O)c1ccco1,test_scaffolds
Cc1ccc(CNC(=O)CN(C)C(=O)c2ccco2)cc1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Nc3ccn(C)n3)nc2n1,test_scaffolds
Cc1cc(C)cc(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
CCn1nnc2cc(C(=O)N3CCCC(C(F)(F)F)C3)ccc21,test_scaffolds
Cc1ccc(F)cc1NC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
N#CCCNC(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
O=C(NCc1ccco1)c1ccc(C(F)(F)F)nc1,test_scaffolds
Cc1nc(COc2ccc(C(=O)N3CC(C)CC(C)C3)cc2)no1,test_scaffolds
Cc1cc(C)c2cc(C(=O)Nc3nnc(C4CC4)s3)[nH]c2c1,test_scaffolds
Cc1cc(=O)oc(C)c1C(=O)OC(C)C(=O)N1CCC(C)CC1,test_scaffolds
Cc1cc(C)c(C(N)=O)c(SC(C)C(=O)N2CCCC2)n1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccccc1O,test_scaffolds
CC(C)CC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
N#Cc1ccccc1S(=O)(=O)Nc1cccc2c1C(=O)NC2,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1ccc(S(C)=O)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCN(c3nccs3)CC2)cc1,test_scaffolds
O=C(Nc1ccccc1O)C1CCN(c2ncccn2)CC1,test_scaffolds
CC(=O)Nc1ccc(CNC(=O)CCc2ccc3c(c2)OCO3)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C2CCCCC2)cc1Cl,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(OC)cc2O)s1,test_scaffolds
COc1ccccc1CC(=O)NCc1ccc(NC(C)=O)cc1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(F)c(F)c2)s1,test_scaffolds
Cc1ncccc1C(=O)N1CCc2nc3sccc3c(=O)n2CC1,test_scaffolds
CS(=O)c1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
Cc1ncc(-c2ccc(NC(=O)c3c(C)oc(C)c3C)cc2)o1,test_scaffolds
O=C(Nc1ccccc1C(=O)Nc1cccc(F)c1)c1ccco1,test_scaffolds
Cc1nn2c(nc(-n3cnnc3C#N)c3ccccc32)c1Cl,test_scaffolds
Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NCCC#N)c2n1,test_scaffolds
CC(Oc1cccc(Cl)c1)C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
O=C(Cn1cnc2ncccc2c1=O)NCCc1ccc(F)cc1,test_scaffolds
Cc1csc(NC(=O)CNC(=O)c2ccco2)n1,test_scaffolds
O=S(=O)(Cc1ccc(F)cc1)N1CCc2sccc2C1,test_scaffolds
CCc1noc(CSc2ncnc3sc4c(c23)CCCC4)n1,test_scaffolds
CCOc1ccc(OCC(=O)Nc2ccc3oc(C)nc3c2)cc1,test_scaffolds
Nc1nccnc1C(=O)NCCc1ccc(Cl)cc1,test_scaffolds
Cc1nc2cc(NC(=O)COc3ccccc3)ccc2o1,test_scaffolds
Cc1nc2cc(NC(=O)COc3ccc(C#N)cc3)ccc2o1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCc2cc(OC)ccc2OC)c1C,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1,test_scaffolds
Cc1nc(CCNC(=O)Cc2nc(-c3cccs3)oc2C)cs1,test_scaffolds
CC(OCCCNC(=O)c1ccc[nH]c1=O)c1ccccc1,test_scaffolds
CCCCN(C)C(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12,test_scaffolds
O=C(c1nc(-c2cccs2)n(-c2cccc(F)c2)n1)N1CCCC1,test_scaffolds
O=C(Nc1nnc(-c2ccccc2)s1)c1ccsc1,test_scaffolds
CC(=O)N1CCN(c2c(C)c(C)nc3cc(-c4ccco4)nn23)CC1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1ccccc1C#N,test_scaffolds
CN(Cc1ccco1)C(=O)CCNC(=O)c1ccccc1,test_scaffolds
CCCNC(=O)NC1CCCc2nc(-c3cccnc3)ncc21,test_scaffolds
COc1cccc(CNC(=O)NCc2ccccc2F)c1,test_scaffolds
O=C(NCCn1cccn1)c1coc(COc2cccc(F)c2)n1,test_scaffolds
Cc1cccc(NC(=O)NC2CCSc3c(F)cccc32)c1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C(C)C)s2)c(O)c1,test_scaffolds
CC(Sc1nnc(NC2CC2)s1)C(=O)N(C(C)C)C(C)C,test_scaffolds
Fc1ccccc1-c1cnnc(NCCn2cccn2)n1,test_scaffolds
Cc1ccc(F)c(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1,test_scaffolds
O=C(Nc1ccccc1)NC1CCSc2c(F)cccc21,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N2CCCC2Cc2ccccc2)c1C,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)cc1F,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccc(OC(F)F)cc1,test_scaffolds
CCC(C)NC(=O)CSc1cc(C(N)=O)c2ccccc2n1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1cnn(-c2ccccc2)c1,test_scaffolds
O=C(Nc1ccccc1F)NC1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
COC(=O)c1cccc(COC(=O)C2Cc3ccccc3C(=O)O2)c1,test_scaffolds
Cn1nc(C(=O)Nc2ccnn2Cc2ccccc2)ccc1=O,test_scaffolds
O=C(Nc1ccccc1F)NC1CCSc2c(F)cccc21,test_scaffolds
C=C(C)CN(CC)C(=O)CCc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
Cc1ncc(-c2onc(C)c2C)c(CCNC(=O)c2cccnc2)n1,test_scaffolds
CN(C)c1ccc(S(=O)(=O)NCc2ccco2)cn1,test_scaffolds
CC(OC(=O)c1nn(-c2ccccc2)c2c1CCC2)C(=O)NC1CC1,test_scaffolds
COc1ccc(S(=O)(=O)N(C)CC2CCCCC2)cc1OC,test_scaffolds
Cc1nnc(SC(C)c2nc3ccccc3s2)n1C1CC1,test_scaffolds
Cc1nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc2o1,test_scaffolds
Cc1ccc(Oc2ccccc2NC(=O)CCn2cncn2)cc1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccccc2OCC(F)(F)F)n[nH]1,test_scaffolds
O=C(c1cn(Cc2ccccc2)nn1)N1CCCC1c1ccccc1,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(NC(=O)c2cccnc2-n2cncn2)cc1F,test_scaffolds
O=C(CCc1ccco1)Nc1ccc(Cl)c2ncccc12,test_scaffolds
N#Cc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1Cl,test_scaffolds
CC1CCCN(C(=O)c2coc(COc3ccc(F)cc3)n2)C1,test_scaffolds
CC(=O)c1ccc(OCc2cc(C(=O)N(C)C3CCOC3)no2)cc1,test_scaffolds
N#CCCC(C#N)CSc1nnc(NC2CC2)s1,test_scaffolds
CC(NCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1F,test_scaffolds
COc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1,test_scaffolds
NC(=O)CN1c2ccccc2C(=O)NC1c1cccs1,test_scaffolds
CC(=O)c1ccccc1OCCOC(=O)c1nc2nccc(C)n2n1,test_scaffolds
Cc1sc2nc(-c3ccc(C(=O)N(C)C)cc3)nc(N)c2c1C,test_scaffolds
CC(NC(=O)c1ccccc1S(C)=O)c1ccc2ccccc2c1,test_scaffolds
CCC(C)c1ccccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
Cc1ccccc1NC(=O)CCCNC(=O)c1ccsc1,test_scaffolds
O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
COc1ccccc1CNC(=O)c1ccc2nc(C)c(C)nc2c1,test_scaffolds
CC(=O)c1cc2c(cc1NC(=O)C1CC=CCC1)OCO2,test_scaffolds
Cc1ncsc1C(=O)N1CCc2nc3ccsc3c(=O)n2CC1,test_scaffolds
CN(C)C(=O)c1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1,test_scaffolds
CCN(CC)C(=O)Cn1cc(C(=O)NCC2CCCO2)nn1,test_scaffolds
Cc1oc(-c2cccs2)nc1CC(=O)Nc1ccccc1O,test_scaffolds
COC(=O)c1occc1CSc1nncc2ccccc12,test_scaffolds
COc1ccc(OC)c(NC(=O)CCNC(=O)c2ccsc2)c1,test_scaffolds
CSc1ccc(C(=O)N2CCOC(CCc3ccccc3)C2)cc1,test_scaffolds
O=C(Nc1cccc2cn[nH]c12)c1ccc2c(c1)OCO2,test_scaffolds
CC(=O)Nc1ccc(CC(=O)Nc2cnc3ccccc3c2)cc1,test_scaffolds
Cc1ccc(CC(=O)NCc2nc(C)cs2)cc1,test_scaffolds
Cn1c(=O)n(CC(=O)Nc2ncccc2O)c2ccccc21,test_scaffolds
O=C(CNC(=O)Cc1ccc(-c2ccccc2)cc1)NCc1ccco1,test_scaffolds
CCNS(=O)(=O)c1ccc(C)c(C(=O)Nc2nncs2)c1,test_scaffolds
CCc1cccc(NC(=O)c2cccnc2-n2cncn2)c1,test_scaffolds
Cc1ccc(CNC(=O)NCc2ccc(-n3ccnc3)nc2)cc1,test_scaffolds
CCc1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1,test_scaffolds
CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1cccc(Cl)c1,test_scaffolds
O=S(=O)(c1ccc(F)cc1F)N1CCN(c2nccs2)CC1,test_scaffolds
O=S(=O)(c1cc(F)ccc1F)N1CCN(c2nccs2)CC1,test_scaffolds
COCCN(C)c1nc2nonc2nc1NC1CCCC1,test_scaffolds
COc1ccc(C(N)=O)c(OCC(=O)N2CCCCC2)c1,test_scaffolds
Cc1cc(C)cc(C(=O)NCc2ccccc2CN2CCOCC2)c1,test_scaffolds
CCc1ccc(CN(C)C(C)c2nc(N)nc(N(C)C)n2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
COc1cccc(NC(=O)C(C)OC(=O)C2CCCC2)c1,test_scaffolds
COc1ccc(C(=O)N2CCOC(Cc3ccccc3)C2)o1,test_scaffolds
CC(=O)Nc1ccc(OCC(=O)N2CCc3sccc3C2)cc1,test_scaffolds
CN(Cc1ccc(Cl)cc1Cl)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)NCC(=O)N1CCCC1,test_scaffolds
Cc1ccc(NC(=O)Cn2cnc3ccsc3c2=O)cc1,test_scaffolds
O=C(Nc1cnc(-c2ccccc2)nc1)c1cnccn1,test_scaffolds
O=C(CCC1CCCC1)Nc1ccccc1C(=O)NC1CC1,test_scaffolds
O=C(NCCc1nnc2n1CCCCC2)c1ccc2c(c1)OCO2,test_scaffolds
COc1cc(OC)cc(C(=O)N2CCCC2c2ccc(F)cc2)c1,test_scaffolds
Cc1ccc(CNC(=O)COc2ccc(F)c3c2C(=O)CC3C)cc1,test_scaffolds
O=S(=O)(c1ccccc1Cl)N1CCN(c2nccs2)CC1,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1ccc(F)c(F)c1F,test_scaffolds
CC(OC(=O)C1CCCC1)C(=O)Nc1ccccc1F,test_scaffolds
O=C(NC1CCSc2c(F)cccc21)C1COc2ccccc2O1,test_scaffolds
Cc1cc(=O)n2nc(CN3CCN(C(=O)C4CC4)CC3)sc2n1,test_scaffolds
O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCCC1,test_scaffolds
CC(C)CCC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
N#CCCSc1cc(C(N)=O)c2ccccc2n1,test_scaffolds
O=C(CNc1ccc(Cl)cc1F)NCc1ccco1,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2CCc3sccc3C2)cc1,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)NCC(=O)NC1CC1,test_scaffolds
Cc1cccn2cc(COC(=O)c3cc(=O)[nH]c4ccccc34)nc12,test_scaffolds
COC(=O)c1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
O=S(=O)(c1ccc(F)c(F)c1)N1CCN(c2nccs2)CC1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1cccc(S(=O)(=O)NC2CC2)c1,test_scaffolds
CN(C(=O)CCNC(=O)c1cccs1)c1ccccc1,test_scaffolds
CNC(=O)C1Cc2ccccc2CN1CCCc1ccccc1,test_scaffolds
Cc1occc1C(=O)N1CCCC(CNC(=O)c2ccc(F)cc2)C1,test_scaffolds
N#Cc1nncn1CC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
c1ccc(-n2cc(CCNc3nc4ccccc4o3)cn2)cc1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccc(N2CCCC2)nc1,test_scaffolds
Cc1csc(CNC(=O)CNC(=O)c2ccccc2)n1,test_scaffolds
N#CCc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
O=C(Cn1cnnn1)Nc1ccccc1C(=O)NC1CC1,test_scaffolds
Cc1cnc2c(S(=O)(=O)NC(C)c3cccc(F)c3)cccc2c1,test_scaffolds
CCc1cccc(C)c1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
CCC(NC(=O)Cc1cccc(OC)c1)c1ccc(C)cc1,test_scaffolds
N#Cc1ccnc(N2CCN(C(=O)Nc3ccccc3)CC2)c1,test_scaffolds
NC(=O)CCn1c(SCC2CCCO2)nnc1C1CC1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)c1cnc2c(cnn2C(C)C)c1,test_scaffolds
CCCc1cc(=O)[nH]c(SCC(=O)N2CCCCCC2)n1,test_scaffolds
CC1(C(=O)NCc2ccccc2F)CC1(Cl)Cl,test_scaffolds
CC(OC(=O)CC1Oc2ccccc2NC1=O)C(=O)NC1CCCC1,test_scaffolds
O=C(CCn1cncn1)Nc1ccccc1Oc1ccccc1,test_scaffolds
CCOC(=O)N1CCN(c2nn3c(=O)cc(C)nc3s2)CC1,test_scaffolds
CCCNC(=O)c1ccccc1NC(=O)c1cc(O)nc2ccccc12,test_scaffolds
O=C(Cn1cnc2ccsc2c1=O)Nc1cccc(Cl)c1,test_scaffolds
CC(C)c1nnc(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)s1,test_scaffolds
Cc1cccnc1NC(=O)c1cc(-c2ccccc2)nc2onc(C)c12,test_scaffolds
CSc1ccccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccc(F)c(F)c2)cc1OC,test_scaffolds
CCC(NC(=O)Cc1ccc(C)cc1)c1ccc(OC)cc1,test_scaffolds
COc1cccc(CC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)c1,test_scaffolds
C=CCSc1nnc(NCc2ccco2)s1,test_scaffolds
CC(=O)N1CCN(C(=O)c2cc(C)nc3c2c(C)nn3C)CC1,test_scaffolds
COCCNC(=O)c1cccnc1Sc1ccc(C)c(C)c1,test_scaffolds
COCCNC(=O)c1cccnc1Sc1ccc(Cl)cc1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(NC(C)=O)cc2F)cs1,test_scaffolds
CC=Cc1ccc(OCc2cc(=O)n3ccsc3n2)c(OC)c1,test_scaffolds
CC(Oc1cccc(-n2cnnn2)c1)C(=O)Nc1ccc(C#N)cc1,test_scaffolds
Cn1ncnc1C(O)(c1ncnn1C)C(F)(F)F,test_scaffolds
CC(NC(=O)C(C)(C)C)C(=O)Nc1cnc2ccccc2c1,test_scaffolds
CC(=O)Nc1ccc(CNC(=O)Cc2ccc(C)cc2)cc1,test_scaffolds
CC(NC(=O)c1cnc2c(cnn2C(C)C)c1)c1ccccc1Cl,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC2CCCCC2)cc1,test_scaffolds
Cc1ccccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
CN(C)C(=O)c1cccnc1Sc1ccc(Br)cc1,test_scaffolds
COCC(=O)Nc1nc(-c2cccc3ccccc23)cs1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(Br)cc2)c(C)s1,test_scaffolds
Cc1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1,test_scaffolds
Cn1c(SCCOc2ccc(C#N)cc2)nc2ccsc2c1=O,test_scaffolds
COc1ccc(C)cc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)N(C)CC(=O)NC(C)(C)C,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccccc2C)cc1OC,test_scaffolds
O=S(=O)(NCc1ccco1)c1cccc2ccccc12,test_scaffolds
CC(Nc1ccccc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
Cc1ccc(OCC(=O)Nc2ccc(C(=O)NC3CC3)cc2)c(C)c1,test_scaffolds
COc1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1F,test_scaffolds
O=S(=O)(Nc1ccc(-n2cccn2)nc1)c1ccc(Cl)cc1,test_scaffolds
Cc1cc(C(=O)OCc2cc(F)cc3c2OCOC3)on1,test_scaffolds
Cc1cc(F)ccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
CC(=O)Nc1cccc(C(=O)N2CCCC2c2ccc(F)cc2)c1,test_scaffolds
Cc1cnc(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)cn1,test_scaffolds
CN(Cc1ccc(Cl)c(Cl)c1)Cc1nc(N)nc(N(C)C)n1,test_scaffolds
CCc1[nH]c(C(=O)NCc2ccccc2OC)c(C)c1C(=O)OC,test_scaffolds
N#Cc1cccc(S(=O)(=O)N2CCN(c3nccs3)CC2)c1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cccc(SC)c1,test_scaffolds
CC(NC(=O)c1cc(=O)[nH]c2ccccc12)c1ccncc1,test_scaffolds
COCC(C)NC(=O)C1Cc2ccccc2S1,test_scaffolds
COc1ccc(F)cc1COC(=O)C1Cc2ccccc2C(=O)O1,test_scaffolds
Cc1nc(CSc2ccc(C(=O)NCc3ccco3)cc2)cs1,test_scaffolds
N#Cc1ccc(Cl)cc1NC(=O)Cn1cnc2ccsc2c1=O,test_scaffolds
O=c1[nH]c(CCc2ccc3c(c2)OCCO3)nc2ccccc12,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N2CCNC(=O)C2)c1C,test_scaffolds
O=C(NCCc1cccs1)c1ccc(C(F)(F)F)nc1,test_scaffolds
CC(=O)Nc1cc(NC(=O)C2Cc3ccccc3O2)ccc1F,test_scaffolds
N#Cc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(C(F)(F)F)cc2)cc1,test_scaffolds
CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(Cl)cc1Cl,test_scaffolds
COc1ccc(NC(=O)C2Cc3ccccc3O2)cc1OC(F)F,test_scaffolds
O=C(Nc1ccc(F)cc1F)NC1CCSc2ccccc21,test_scaffolds
O=C(Nn1cnc2ccccc21)c1cccc2ncccc12,test_scaffolds
COc1ccc(CNC(=O)c2cc3c(s2)CCC3)cc1,test_scaffolds
COc1ccc(C(=O)NC(C2CC2)C2CC2)cc1F,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1cccc(Cl)c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)C2Cc3cc(Cl)ccc3O2)ccc1F,test_scaffolds
N#Cc1ccc(OCC(=O)Nc2ccc(C(=O)NC3CC3)cc2)cc1,test_scaffolds
COc1cccc(COC(=O)c2cccnc2SC)c1OC,test_scaffolds
CS(=O)(=O)N1CCN(CC(=O)Nc2cccc(Cl)c2)CC1,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(C(F)(F)F)c2)cc1,test_scaffolds
O=C(NC1CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1,test_scaffolds
CCOc1ccccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
CC(=O)c1cccc(NC(=O)CCNC(=O)c2ccsc2)c1,test_scaffolds
COc1ccc(CC(=O)NC2CCSc3ccccc32)cc1OC,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1cccc(F)c1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1F,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccc(Cl)cc1F,test_scaffolds
Cc1ccc(F)cc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccc(F)c(F)c1,test_scaffolds
O=C(NCCOc1ccccc1F)c1ccc2[nH]cnc2c1,test_scaffolds
O=C(NCc1ccncc1)c1cccc(S(=O)(=O)NC2CC2)c1,test_scaffolds
COc1cc(C)c(NC(=O)CCNC(=O)c2ccsc2)cc1OC,test_scaffolds
O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccncc1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2ccsc2)c(Cl)c1,test_scaffolds
CCC1c2ccsc2CCN1C(=O)COc1ccc(C#N)cc1,test_scaffolds
COc1cc(C(=O)NCC2(c3ccccc3)CC2)ccc1OC(F)F,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
CC(NC(=O)c1cnc2c(cnn2C(C)C)c1)c1cccc(Cl)c1,test_scaffolds
O=C(CCn1cncn1)Nc1ccc(OC(F)F)cc1,test_scaffolds
CC(C)n1nccc1NC(=O)CSc1nncs1,test_scaffolds
O=C1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CCN1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(OC(F)(F)F)cc2)s1,test_scaffolds
COc1ccccc1CN(C)C(=O)c1ccc2c(c1)CCCC2,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(N3CCOCC3)nc2)c1C,test_scaffolds
CC(=O)c1ccc(C(=O)Nc2ccc(N(C)C)nc2)s1,test_scaffolds
Cc1cc(F)ccc1NC(=O)c1cnn2cccnc12,test_scaffolds
N#Cc1cccc(NC(=O)c2cnn3cccnc23)c1,test_scaffolds
CC(C)c1nnc(NC(=O)COc2ccc(F)cc2Cl)s1,test_scaffolds
Cc1ccc(NC(=O)c2nccnc2-c2nc3ccccc3s2)nc1,test_scaffolds
Cn1c(NCCc2nnc3ccccn23)c(C#N)c(=O)n(C)c1=O,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cc(F)ccc1F,test_scaffolds
CC(C)c1nnc(NC(=O)c2cc(F)cc(F)c2)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2cc(Cl)ccc2F)s1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)OCc2nc3ccccc3o2)c1,test_scaffolds
CCOc1c(Cl)cc(C(=O)Nc2nnc(CC)s2)cc1OC,test_scaffolds
COc1ccc(CCC(=O)NC2CCOc3ccccc32)cc1,test_scaffolds
O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc(-n2cnnn2)cc1,test_scaffolds
CC(OC(=O)C1Cc2ccccc2C(=O)O1)C(=O)NC1CCCCC1,test_scaffolds
Cc1ccc(OCCNC(=O)Cc2c(C)noc2C)cc1,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)NCCc1ccccc1F,test_scaffolds
Cc1nc(-c2cccs2)sc1C(=O)N1CCC1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2ccsc2)c(F)c1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(Cl)cc2F)s1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
CCNc1ccc(S(=O)(=O)NCc2ccco2)cn1,test_scaffolds
Cc1ccc(CC(=O)NCc2cccc(NS(C)(=O)=O)c2)cc1C,test_scaffolds
Cc1cccc(OCCN(C)Cc2cc(=O)oc3cc(O)ccc23)c1,test_scaffolds
Cc1cc(C(=O)NC2CCSc3c(F)cccc32)c(C)o1,test_scaffolds
O=C(NC1CC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,test_scaffolds
CC(CNC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccccc1,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)c2ccccc2Cl)CC1,test_scaffolds
COc1ccccc1COCC(O)Cn1cnc2ccccc2c1=O,test_scaffolds
CC(c1nc(N)nc(N(C)C)n1)N(C)Cc1ccccc1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
Cc1cccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1C,test_scaffolds
O=C(Nc1ccc(F)c(Cl)c1)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
COc1cccc(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(F)c(F)c1F,test_scaffolds
Cc1cccc(C)c1NC(=O)CCc1c(C)noc1C,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(C#N)cc1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
COc1cc(C#N)ccc1OCCOc1ccc(C#N)cc1,test_scaffolds
N#Cc1ccc(OCCOc2ccccc2C(N)=O)cc1,test_scaffolds
CC(c1nc(N)nc(N(C)C)n1)N(C)Cc1ccc(F)cc1,test_scaffolds
CC(C)c1cccc(NC(=O)Cn2cnc3ccsc3c2=O)c1,test_scaffolds
O=C(CCC1CCCC1)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ccc(F)c(F)c3)CC2=O)c1C,test_scaffolds
COCCCNC(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
COc1ccc(NC(=O)Cn2cccn2)cc1Cc1ccccc1,test_scaffolds
N#Cc1ccc(OCC(=O)N2CCc3sccc3C2)cc1,test_scaffolds
CNc1nnc(SCCOc2ccc(C#N)cc2)s1,test_scaffolds
CCC(NC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccc(C)cc1,test_scaffolds
Clc1ccc(-c2csc(NCCCN3CCOCC3)n2)cc1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccccc2F)cc1OC,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1ccccc1Cl,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccc(Cl)cc1Cl,test_scaffolds
CCC(C(=O)NCc1ccc(NC(C)=O)cc1)c1ccccc1,test_scaffolds
CN(Cc1ccc2ccccc2c1)C(=O)c1ccc(CNC(N)=O)cc1,test_scaffolds
Cc1noc2nc(-c3ccco3)cc(C(=O)NCC3CCCCC3)c12,test_scaffolds
Cc1cc(C)c(S(=O)(=O)Nc2ccc(-n3cccn3)nc2)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1,test_scaffolds
CC(c1ccc(F)cc1)N(C)C(=O)c1cnc2c(cnn2C(C)C)c1,test_scaffolds
CC1CCN(C(=O)Cn2cnc(C#N)n2)c2ccccc2S1,test_scaffolds
Cc1cc(C(=O)NC2(c3ccccc3)CCC2)c2c(C)nn(C)c2n1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cccnc2-n2cncn2)c1,test_scaffolds
Cc1nnc(COC(=O)C(C)NC(=O)c2ccc(C(C)(C)C)cc2)o1,test_scaffolds
CSc1ccc(CN(C)C(C)c2nc(N)nc(N(C)C)n2)cc1,test_scaffolds
CC(OC(=O)c1cccs1)C(=O)Nc1ccc(C#N)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCCOc2ccc3ccccc3c2)cc1,test_scaffolds
COc1cc(C(=O)Nc2nnc(C(C)C)s2)ccc1OC(F)F,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cccc(C#N)c2)c(OC)c1,test_scaffolds
COc1ccc(CN(C)C(C)c2nc(N)nc(N(C)C)n2)cc1,test_scaffolds
CN(Cc1ccc2ccccc2c1)c1ccc2nnnn2n1,test_scaffolds
CC(NC(=O)Cc1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CCOc1ccc(CN(C)Cc2nc(N)nc(N(C)C)n2)cc1,test_scaffolds
Cn1ncc2c(N3CCCC(c4nnc5ccccn45)C3)ncnc21,test_scaffolds
Cc1ccnc2nc(C(=O)OCCOc3ccc(C#N)cc3)nn12,test_scaffolds
Cc1ccccc1NC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
CCOc1ccc(C(=O)NCCc2cccs2)cc1,test_scaffolds
O=C1OCCC1N1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
O=C(Nc1cnc2ccccc2c1)Nc1cnc2ccccc2c1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)C2CCCCC2)s1,test_scaffolds
Cc1cc(C)n2nc(C(=O)OCCOc3ccc(C#N)cc3)nc2n1,test_scaffolds
N#Cc1ncn(CCC(=O)Nc2ccc(F)c(F)c2)n1,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3cccc(F)c3)nn12,test_scaffolds
Cc1noc2nc(-c3ccccc3)cc(C(=O)N3CCC(C)CC3)c12,test_scaffolds
Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1CCC(C)C,test_scaffolds
COc1cccc(CNC(=O)c2cnc3c(cnn3C(C)C)c2)c1,test_scaffolds
Cc1noc(C)c1CC(=O)NCCOc1ccccc1,test_scaffolds
COc1ccc(C)cc1NC(=O)Cc1cnn(-c2ccccc2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC3CC3)CC2)cc1,test_scaffolds
N#Cc1cccnc1NCc1ccc(-n2cccn2)nc1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
COC(=O)C1CCN(S(=O)(=O)Cc2ccc(C#N)cc2)CC1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1,test_scaffolds
O=C(Cn1cnc2cc(F)c(F)cc21)Nc1ccc2c(c1)OCCO2,test_scaffolds
CNC(=O)C(C)Sc1nc(-c2ccccc2)cs1,test_scaffolds
COCCN(Cc1cccs1)C(=O)Nc1cc(C)on1,test_scaffolds
CCS(=O)(=O)Nc1cccc(C(=O)NCCc2cccs2)c1,test_scaffolds
CCOc1ccccc1C(=O)NCC(=O)NCC1CCCO1,test_scaffolds
CC1CCc2sc(C(=O)Nc3cccc4c3C(=O)NC4)cc2C1,test_scaffolds
CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(F)cc1,test_scaffolds
O=c1n(Cc2nc(-c3cccs3)no2)nnn1-c1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCN(c3nccs3)CC2)cc1,test_scaffolds
CCc1ccc(C(NCc2nc(N)nc(N(C)C)n2)C(C)C)cc1,test_scaffolds
N#CCc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1,test_scaffolds
CSc1ccc(CN(C)Cc2nc(N)nc(N(C)C)n2)cc1,test_scaffolds
O=C(c1ccccc1F)N1CCCC1c1ccc2c(c1)OCCCO2,test_scaffolds
CCC(C)c1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
CN(Cc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(F)cc1F,test_scaffolds
CCc1ccccc1NC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
N#Cc1cccc(COC(=O)C2Cc3ccccc3C(=O)O2)c1,test_scaffolds
N#CCc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C1Cc2cc(Cl)ccc2O1,test_scaffolds
Cc1cccc2c(=O)n(CC(=O)NC3CCCCCC3)cnc12,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)COc1ccccc1,test_scaffolds
COc1ccccc1C(C)NC(C)C(=O)NCc1cccs1,test_scaffolds
N#Cc1cccc(OCC(=O)N2CCc3sccc3C2)c1,test_scaffolds
Cn1nc(NC2CCCCCC2)c(=O)n(C)c1=O,test_scaffolds
CC(C)C(=O)Nc1ccc(C(=O)Cn2cnnc2C#N)cc1,test_scaffolds
CCc1cccc(NC(=O)c2c(CC)noc2C)c1,test_scaffolds
O=C(Nc1cc(F)ccc1F)C1Cc2ccccc2O1,test_scaffolds
O=C(CNc1cc(F)cc(F)c1)NCc1ccco1,test_scaffolds
CC(NC(=O)Nc1ccc(F)cc1F)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1C,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)NCc1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)N(C)Cc1ccc(F)cc1,test_scaffolds
CCOc1ccccc1NC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
COC(=O)CSc1cc(C(N)=O)c2ccccc2n1,test_scaffolds
NC(=O)c1ccccc1NC(=O)c1cc2ccccc2s1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1C,test_scaffolds
N#CCc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
Cc1nc(C)c2c(C)c(C(=O)Nc3cccc4ncccc34)sc2n1,test_scaffolds
CCOC(=O)c1ccc(OCC(=O)N2CCc3sccc3C2)cc1,test_scaffolds
O=C(NC1CC1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1,test_scaffolds
COc1ccccc1CNC(=O)c1cc(C)n(Cc2ccco2)c1C,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(-n2cncn2)cc1,test_scaffolds
COC(=O)c1cccc(NC(=O)CCn2cncn2)c1,test_scaffolds
NC(=O)c1ccc(NC(=O)c2cc3ccccc3s2)cc1,test_scaffolds
O=C(Nc1ccccc1N1CCCC1=O)c1cnc2ccccn2c1=O,test_scaffolds
O=C(CSc1nncs1)N1CCc2sccc2C1,test_scaffolds
COc1ccccc1CNC(=O)NCc1ccc(C)cc1,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(OC)c2)cc1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(F)cc2)cc1,test_scaffolds
c1ccc2oc(N3CCCC(c4nnc5n4CCCCC5)C3)nc2c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)Cn2cnc3ccsc3c2=O)cc1,test_scaffolds
CC(NCc1cccc(C(F)(F)F)c1)c1nnc2ccccn12,test_scaffolds
COc1ccc(CN(C)C(=O)NCc2ccccc2)c(OC)c1OC,test_scaffolds
O=C1CCCN1c1ccc(OCc2cc(-c3cccs3)on2)cc1,test_scaffolds
Cc1ccc(CC(=O)NCC(C)(C)N2CCOCC2)cc1,test_scaffolds
COc1ccc(OCCN(C)c2ccc(C#N)cn2)cc1,test_scaffolds
CC(C)(CNC(=O)CSc1nnnn1C1CC1)N1CCOCC1,test_scaffolds
COc1ccc(NC(=O)CCn2cccn2)cc1Cc1ccccc1,test_scaffolds
N#Cc1ccc(C(=O)N2CCCC2c2ccc3c(c2)OCCCO3)cc1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c(F)c1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(Cl)cc2F)s1,test_scaffolds
O=C(NCCc1nnc2n1CCCCC2)Nc1ccc2c(c1)OCO2,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)NCCCc2ccccc2)c1,test_scaffolds
O=C(Cn1nnc2ccccc21)NCC1(c2ccccc2)CCC1,test_scaffolds
Cn1ncc2c(=O)n(CCCOc3ccc(Cl)cc3)cnc21,test_scaffolds
COc1cc(C#N)ccc1OCc1cnn(-c2ccccc2)c1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2cccs2)c(F)c1,test_scaffolds
N#Cc1ncn(CCC(=O)Nc2ccccc2F)n1,test_scaffolds
O=C(CCC(=O)c1ccccc1)NC1CCC(O)CC1,test_scaffolds
CCCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
CN(Cc1ccc(Cl)cc1)Cc1nc(N)nc(N(C)C)n1,test_scaffolds
COC(=O)c1cc(CNC(=O)Cn2ccc(=O)[nH]c2=O)ccc1OC,test_scaffolds
COc1cc2c(cc1OC)CN(C(C(N)=O)c1ccccc1)CC2,test_scaffolds
C=CCNC(=O)C(C)Sc1cc(C(N)=O)c2ccccc2n1,test_scaffolds
N#Cc1ccc(NCCc2c[nH]c3ccccc23)nc1,test_scaffolds
O=C(Cc1ccccc1)NC1CCSc2ccc(Cl)cc21,test_scaffolds
CCOc1cc(C#N)ccc1OCC(=O)N(CC)C1=CCCC1,test_scaffolds
CCc1ccc(C(=O)NCCC(=O)N2CCCC2)cc1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cc(F)cc(F)c1,test_scaffolds
CC(C)Oc1ccc(C(=O)Nc2nc(-c3ccc[nH]3)cs2)cc1,test_scaffolds
CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(F)c(F)c1,test_scaffolds
COCCNC(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12,test_scaffolds
Cc1cc(NC(=O)c2oc3ccc(Br)cc3c2C)no1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1,test_scaffolds
CC(C)CCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
COC(=O)c1cccc(NC(=O)CCNC(=O)c2ccsc2)c1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)OCc2cc(-c3ccccc3)no2)c1C,test_scaffolds
O=C(CCCSc1ccccc1)Nc1nncs1,test_scaffolds
Cc1cc(C(=O)NCc2ccc(F)cc2)c(C)n1Cc1ccco1,test_scaffolds
CCOc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)c1ccccc1,test_scaffolds
COc1ccc(OCCNC(=O)c2cc(C(C)=O)cn2C)cc1,test_scaffolds
CN(C)S(=O)(=O)c1cccc(Cn2cnc3c(cnn3C)c2=O)c1,test_scaffolds
Cn1cccc1C(=O)OCc1cc(-c2ccccc2)no1,test_scaffolds
COc1cc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc(OC)c1OC,test_scaffolds
CC1CN(C(=O)c2ccc(NC(=O)C3CC3)s2)CC(C)O1,test_scaffolds
O=C1CN(C(=O)Cc2n[nH]c(=O)c3ccccc23)c2ccccc2N1,test_scaffolds
Cc1cccc(C(=O)NC(C)C(=O)OC(C)C(=O)NC2CCCC2)c1,test_scaffolds
COC(=O)c1cc(CNC(=O)Cc2cccc(F)c2)ccc1OC,test_scaffolds
O=C(Cc1ccccc1)NC1CCSc2c(F)cccc21,test_scaffolds
O=c1cc(Cn2cnc3ccccc32)nc2sccn12,test_scaffolds
NC(=O)COc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)NCC2CC2)cc1,test_scaffolds
Cc1cc(=O)oc(C)c1C(=O)OCc1cc(-c2ccco2)on1,test_scaffolds
O=C(NC1CC1)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1,test_scaffolds
CC(C)Sc1nnc(NCc2ccco2)s1,test_scaffolds
Cc1cc(=O)n2nc(NC3CCC(C)CC3)sc2n1,test_scaffolds
N#Cc1ccc(OCCOc2ccc(C#N)cc2)cc1,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1cc2cnn(C(C)C)c2nc1C,test_scaffolds
COC(=O)C(C)Sc1cc(C(N)=O)c2ccccc2n1,test_scaffolds
CCn1cc(C#N)c(=O)n(CC(=O)N2CCCCC2)c1=O,test_scaffolds
Cc1cc(=O)n2nc(NC3CCCCC3C)sc2n1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CCn1cnc(C#N)n1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)NCC2CC2)cc1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)CCC(C)C)cc2)cs1,test_scaffolds
CC(Sc1nnc(C2CCCCC2)o1)C(=O)Nc1ccccc1F,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1cccc(C(F)(F)F)c1,test_scaffolds
O=C(c1ccccc1)N1CCCC1c1ccc2c(c1)OCCCO2,test_scaffolds
CN(Cc1c(F)cccc1Cl)S(=O)(=O)N1CCOCC1,test_scaffolds
NC(=O)Cc1csc(NC(=O)c2ccc3c(c2)CCC3)n1,test_scaffolds
CC(C)(C)C(=O)NCCC(=O)Nc1cccc2cccnc12,test_scaffolds
COc1ccc(NC(=O)NCc2cc(Cl)c3c(c2)OCCO3)cc1,test_scaffolds
CC(Sc1nc(N)cc(=O)[nH]1)C(=O)NCCC1=CCCCC1,test_scaffolds
Cc1nc(C)c(C#N)c(SCC(=O)N2CCc3sccc3C2)n1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NCc1ccc(C)cc1,test_scaffolds
NS(=O)(=O)c1cccc(NC(=O)CCOc2ccccc2)c1,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
CC(Sc1nnnn1C)C(=O)Nc1ccnn1C(C)C,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1,test_scaffolds
O=C(CCc1ccc2c(c1)OCCO2)Nc1ccccc1O,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(C#N)cc2)cc1,test_scaffolds
N#Cc1ncn(CCC(=O)Nc2cccc(F)c2)n1,test_scaffolds
N#Cc1ccc(OCC(=O)NCc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
CCc1cccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1,test_scaffolds
Cc1cnc(NC(=O)CCc2ncc(-c3ccccc3)o2)s1,test_scaffolds
Cc1cnc(NC(=O)CCc2ncc(-c3c(F)cccc3F)o2)s1,test_scaffolds
Cc1cnc(NC(=O)CCc2ncc(-c3ccccc3F)o2)s1,test_scaffolds
CN(CCOc1ccc(Cl)cc1)c1ncccc1C#N,test_scaffolds
N#Cc1ncn(Cc2nc(-c3ccsc3)no2)n1,test_scaffolds
COc1cc(C#N)ccc1OCc1cc(-c2ccco2)on1,test_scaffolds
COc1ccc(CNC(=O)c2cc(C)n(Cc3ccco3)c2C)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)Cc1nc(-c2cccs2)oc1C,test_scaffolds
Cn1nnnc1SCc1ccc(-c2ccccc2C#N)cc1,test_scaffolds
N#Cc1nncn1CC(=O)NC(c1ccc(F)cc1)c1cccs1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)NC1CCSc2c(F)cccc21,test_scaffolds
COc1ccccc1NC(=O)NC1CCSc2c(F)cccc21,test_scaffolds
Cc1oc(-c2cccs2)nc1CC(=O)Nc1cccc(C#N)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)cc1F,test_scaffolds
CCN(CC)C(=O)CN(C)S(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
Cc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c(Cl)c1,test_scaffolds
O=C(Nc1ccc(F)cc1Cl)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
O=C(CCc1ccc2c(c1)OCCO2)Nc1cc(F)cc(F)c1,test_scaffolds
Cc1cc(C(=O)Cn2cnnc2C#N)c(C)n1Cc1cccs1,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccc(C(N)=O)cc3)cnc21,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccon2)cc1,test_scaffolds
Cc1ccc(O)c(C(=O)N(C)CC2COc3ccccc3O2)c1,test_scaffolds
Cc1ccc(NC(=O)NC2CCSc3c(F)cccc32)cc1,test_scaffolds
CCC(CC)c1nnc(NC(=O)COc2cccc(C)c2)s1,test_scaffolds
CC(=O)c1cccc(NC(=O)Cc2nc(-c3cccs3)oc2C)c1,test_scaffolds
O=C1COc2cc(C(=O)NC(c3ccccc3)C3CC3)ccc2N1,test_scaffolds
CSc1ccc(CN(C)C(=O)Cn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
CC1CN(C(=O)c2cc(C3CC3)nc3ccccc23)CC(C)O1,test_scaffolds
CCc1cccc(C)c1NC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
CCC(C)NC(=O)c1ccccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
CCc1cccc(N2CC(C(=O)Nc3ccccc3)CC2=O)c1,test_scaffolds
Cc1csc(NC(=O)CN(C)C(=O)c2ccco2)n1,test_scaffolds
COc1cccc(CNC(=O)CCc2nc(-c3cccs3)no2)c1,test_scaffolds
O=C(NCCc1ccco1)c1csc(COc2ccc(F)cc2)n1,test_scaffolds
CCC(OC(=O)c1ccccc1F)C(=O)Nc1cc(C)on1,test_scaffolds
Cc1cc(NC(=O)c2cnn3cccnc23)ccc1Br,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)NCc2ccccc2F)C1,test_scaffolds
Cc1csc(NC(=O)c2cccnc2-n2cncn2)n1,test_scaffolds
CCc1cccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)c1,test_scaffolds
CC(C)CCC(C)NC(=O)c1cnc2ccccn2c1=O,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2ccsc2)nc1,test_scaffolds
c1ccc(SCc2nc(-c3ccsc3)no2)nc1,test_scaffolds
O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccccc1O,test_scaffolds
Cn1ccc(NC(=O)CCc2c[nH]c3ccccc23)n1,test_scaffolds
CC(OC(=O)C1CCN(C(N)=O)CC1)C(=O)NC(C)c1ccccc1,test_scaffolds
Cc1sc(NC(=O)c2ccc[nH]c2=O)nc1-c1ccc(F)cc1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NCc1ccccc1OC(F)F,test_scaffolds
Cn1ccc(NC(=O)c2ccc(OCC(F)(F)F)nc2)n1,test_scaffolds
Cc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c2c(C)noc2n1,test_scaffolds
CC(=O)NC(CC(=O)NCc1c(C)cc(C)[nH]c1=O)c1cccs1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NCc2ccccc2OC(F)F)cc1,test_scaffolds
NC(=O)Nc1ccc(C(=O)Oc2ccc(C(N)=O)cc2)cc1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)Nc1nc2c(s1)CCCCC2,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1nc2c(s1)CCCCC2,test_scaffolds
CC(=O)c1ccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)cc1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
CC(=O)NCCn1c(C)csc1=Nc1ccc(F)cc1F,test_scaffolds
O=C(NC1CC(=O)N(CCc2ccccc2)C1)c1ccc2cc[nH]c2c1,test_scaffolds
CC(C)(C)NC(=O)NC1CCCc2nc(-c3cccnc3)ncc21,test_scaffolds
COc1ccc(-c2cnnc(N3CCCC3c3nccs3)n2)cc1,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccc(OC)c(OC)c3)cnn2c1N,test_scaffolds
COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N1CCCC1,test_scaffolds
CCN(CC(=O)N1CCCC1)S(=O)(=O)c1cc(F)ccc1OC,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(OC)cc2OC)cc1,test_scaffolds
N#Cc1cccc(NC(=O)CCn2cnc3ccccc3c2=O)c1,test_scaffolds
O=c1c2ccsc2ncn1Cc1nnc(-c2ccccc2)o1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C)CCOc2ccc(F)cc2)c1C,test_scaffolds
O=C(NCCCn1ccnc1)c1cc2ncc(Br)cn2n1,test_scaffolds
CNC(=O)c1ccc(S(=O)(=O)N2c3ccccc3CC2C)cc1,test_scaffolds
Cc1csc(NC(=O)c2ccc3c(c2)OCC(=O)N3)n1,test_scaffolds
Cc1cc(C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3)c2C)on1,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c(C(=O)OCC(C)C)cc(C3CC3)nc21,test_scaffolds
Cc1cc(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)on1,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2cccc(F)c2)no1,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3ccc(F)cc3)nn12,test_scaffolds
O=C(Oc1ccccc1)c1ccc(S(=O)(=O)NC2CC2)cc1,test_scaffolds
CCc1nnsc1C(=O)N1CCN(c2ncccn2)CC1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)CCOc2ccccc2Cl)c1,test_scaffolds
Cn1cc(C(=O)OCc2csc(-c3ccccc3)n2)cn1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2cnn3cccnc23)cc1,test_scaffolds
COc1cccc(C(=O)COC(=O)c2cnn(C)c2)c1,test_scaffolds
Cc1cc(C(F)(F)F)n2nc(C(=O)NC3CCCC3)cc2n1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)NC1CCSc2c(F)cccc21,test_scaffolds
Cc1nnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)s1,test_scaffolds
O=C(Cn1ncc(Cl)c(Cl)c1=O)c1ccco1,test_scaffolds
Cc1cc(C(=O)NC(C)c2ccccc2)c(C)n1Cc1ccco1,test_scaffolds
Cn1cc(C(=O)OCc2cc(=O)n3ccsc3n2)cn1,test_scaffolds
CC1CN(CC(=O)c2c[nH]c3ccccc23)CC(C)O1,test_scaffolds
O=C(Nc1ccccc1O)C1Cc2cc(Cl)ccc2O1,test_scaffolds
CC(OC(=O)c1cnn(C)c1)C(=O)N1c2ccccc2CC1C,test_scaffolds
Cc1ccc(C(=O)C(C)OC(=O)c2cnn(C)c2)cc1C,test_scaffolds
Cn1cc(C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)cn1,test_scaffolds
COc1ccc(NC(=O)Nc2c(C)nn(C)c2C)cc1,test_scaffolds
Cc1c(C(=O)NCC(C)(C)N2CCOCC2)oc2ccc(F)cc12,test_scaffolds
O=C(Nc1n[nH]c(-c2ccc(F)cc2)n1)c1cc(F)cc(F)c1,test_scaffolds
O=C(NC(C1CC1)C1CC1)C1Cc2ccccc2S1,test_scaffolds
O=C(NC1CCN(C(=O)C2CC2)CC1)c1cccs1,test_scaffolds
CCCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
COc1ccc(C(=O)C(C)OC(=O)c2cnn(C)c2)cc1,test_scaffolds
Cc1ccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1Cl,test_scaffolds
CCCCn1c(SCc2nc(-c3ccccc3)no2)n[nH]c1=O,test_scaffolds
CC(OC(=O)c1cnn(C)c1)C(=O)c1ccc(F)cc1,test_scaffolds
CCOc1ccc(C(=O)C(C)OC(=O)c2cnn(C)c2)cc1,test_scaffolds
Cc1csc(NC(=O)COC(=O)c2cnn(C)c2)n1,test_scaffolds
Cc1ccc(CNC(=O)c2cnc3c(cnn3C(C)C)c2)cc1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(F)cc1F,test_scaffolds
CC(C)c1ccccc1NC(=O)Cn1cnc2ccsc2c1=O,test_scaffolds
Cc1ccc(OC(C)C(=O)Nc2nncs2)cc1,test_scaffolds
O=C(Nc1ccc(F)cc1F)NC1CCSc2ccc(F)cc21,test_scaffolds
Cc1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1F,test_scaffolds
CCc1cccc(N2CC(C(=O)Nc3cccc(F)c3)CC2=O)c1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(NC(=O)CC(C)C)n2)cc1,test_scaffolds
O=C(c1cc(Cl)c2c(c1)OCCCO2)N1CCCCC1,test_scaffolds
Cc1ccc(OCc2ccc(C(=O)Nc3nncs3)o2)cc1,test_scaffolds
COc1ccc(NC(=O)C2Cc3ccccc3O2)c(OC)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2ccc(F)cc2)c1,test_scaffolds
O=C(Nc1ccc(N2CCOCC2)nc1)C1CCCC1,test_scaffolds
CN(CCOc1ccc(F)cc1)c1ncccc1C(N)=O,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)c2ccc[nH]c2=O)cc1,test_scaffolds
CCN(CC)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCCC3)cc1,test_scaffolds
Cc1cc(C(C)(C)C)ccc1OCC(O)CN1CCOCC1,test_scaffolds
CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)N1CCCCC1,test_scaffolds
CC1(C(=O)NCc2ccc(F)cc2)CC1(Cl)Cl,test_scaffolds
COC(=O)c1ccccc1NC(=O)Cn1cnc2ccsc2c1=O,test_scaffolds
CC(Oc1ccc(F)cc1)C(=O)NC1CCSc2ccc(F)cc21,test_scaffolds
COc1ccccc1NC(=O)NC(C)c1ccc2c(c1)OCCO2,test_scaffolds
O=C1OCCC1Sc1nc2ccsc2c(=O)n1-c1ccccc1,test_scaffolds
COCC(=O)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)NS(=O)(=O)N1CCCC1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCN(C(=O)NC3CC3)CC2)cc1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(C)c2nc(N)nc(N(C)C)n2)cc1,test_scaffolds
Cc1cnc(C(=O)NCC(C)c2ccccc2)cn1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2ccccc2)c1,test_scaffolds
Cc1cccc(OCCCC(=O)N(C)c2nc3ccccc3o2)c1,test_scaffolds
Cc1oc(-c2cccs2)nc1COc1cccc(-n2cnnn2)c1,test_scaffolds
O=C(NCc1ccccc1)C1CCCN(C(=O)c2cccs2)C1,test_scaffolds
N#Cc1ccccc1S(=O)(=O)NCCc1nnc2ccccn12,test_scaffolds
N#Cc1cccc(S(=O)(=O)NCCc2nnc3ccccn23)c1,test_scaffolds
COC(=O)CC(NC(=O)c1cc(C(C)=O)c[nH]1)c1ccccc1Cl,test_scaffolds
O=C(NS(=O)(=O)N1CCCC1)c1c[nH]c2ccccc12,test_scaffolds
CCOC(=O)CSc1nc(-c2cccnc2)ccc1C#N,test_scaffolds
COc1ccc2nc(SCC(=O)NCc3ccc(F)cc3)[nH]c2c1,test_scaffolds
CCOC(=O)N1CCN(C2=CC(=O)OC23CCCC3)CC1,test_scaffolds
Cc1cccc(NC(=O)COC(=O)c2cnn(-c3ccccc3)c2)c1,test_scaffolds
COCC(C)NC(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)c2cnn(-c3ccccc3)c2)cc1,test_scaffolds
COc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1OC,test_scaffolds
CCC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(C)cc1,test_scaffolds
Cc1ccccc1NC(=O)Cn1cnc2ccsc2c1=O,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3cccc(C(F)(F)F)c3)nn12,test_scaffolds
COC(=O)c1cc(-c2csc(NC(=O)c3cnccn3)n2)c[nH]1,test_scaffolds
O=C(NC1CCOc2ccccc21)c1cc(Br)ccc1O,test_scaffolds
Cc1cc(C(=O)NCC2COc3ccccc3O2)sc1C,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Cn1c(=O)cnc2ccccc21,test_scaffolds
O=C(NCc1nnc2n1CCCCC2)C1CCCCC1,test_scaffolds
CN(Cc1ccc(C(F)(F)F)cc1)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
N#Cc1ccc(NCc2cc(Cl)c3c(c2)OCCCO3)nc1,test_scaffolds
Cc1ccc(CNC(=O)Cc2csc(-c3ccccn3)n2)cc1F,test_scaffolds
O=C(Nc1nccs1)c1occc1-c1ccccc1,test_scaffolds
COCc1nn2c(C)cc(C)nc2c1-c1ccc(OC)cc1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2ccc(NC(C)=O)cc2)cc1F,test_scaffolds
Cc1ccc(C)c(N2CC(C(=O)Nc3ccccc3F)CC2=O)c1,test_scaffolds
CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)N1C(C)CCCC1C,test_scaffolds
C=CCn1c(SCC(=O)c2ccc3c(c2)CCC3)nnc1C1CC1,test_scaffolds
O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccc(OC(F)F)cc1,test_scaffolds
O=C(NC1CCCC1)C1CCN(C(=O)c2cccc(F)c2)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC3CC3)CC2)c(C)c1,test_scaffolds
Cc1cc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)no1,test_scaffolds
CCOc1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1OC,test_scaffolds
Cc1cc(F)ccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
Cc1nnc(NC(=O)c2ccccc2SC(C)C)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccccc2SC(C)C)s1,test_scaffolds
CC(=O)Nc1cc(NC(=O)C2CCCCC2)ccc1F,test_scaffolds
Cn1ncc2c(=O)n(CC(=O)Nc3nc(C(C)(C)C)cs3)cnc21,test_scaffolds
CCCS(=O)(=O)c1ccccc1C(=O)Nc1nnc(C)s1,test_scaffolds
CCC(C)C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1,test_scaffolds
O=C(CCNS(=O)(=O)c1ccccc1)NC1CCCCCC1,test_scaffolds
COc1ccc(CNC(=O)c2cc(Br)c[nH]2)cc1,test_scaffolds
COc1cccc(C(=O)NCCC(=O)N2CCCC2)c1,test_scaffolds
Cc1ccc(COC(=O)c2nc3nccc(C)n3n2)cc1,test_scaffolds
CN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)N1CCCCCC1,test_scaffolds
CCNC(=O)CSc1nnnn1C1CCCC1,test_scaffolds
CCOc1ccc(CN(C)C(C)c2nc(N)nc(N(C)C)n2)cc1,test_scaffolds
CCCn1nc(C(=O)Nc2nc3c(s2)CCCC3)ccc1=O,test_scaffolds
CC(C)n1ncc2cc(C(=O)NCc3cccc(Cl)c3)cnc21,test_scaffolds
COc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
COc1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2cccc(F)c2)c1,test_scaffolds
COc1ccccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
O=C1CCc2cc(C(=O)NCCc3ccccc3)ccc2N1,test_scaffolds
Nc1ncccc1C(=O)OCc1cccc(C(F)(F)F)c1,test_scaffolds
COc1cccc(CNC(=O)NCc2ccc(F)cc2)c1,test_scaffolds
Cc1ccccc1NC(=O)Cc1cnn(-c2ccccc2)c1,test_scaffolds
COCC(=O)Nc1cc(Cl)cc2cccnc12,test_scaffolds
O=C(Cc1cc(-c2cccs2)on1)Nc1ccccc1,test_scaffolds
O=C(Cc1cc(-c2cccs2)on1)Nc1ccccc1F,test_scaffolds
COc1ccccc1NC(=O)Cc1cc(-c2cccs2)on1,test_scaffolds
COc1cccc(NC(=O)Cc2cc(-c3cccs3)on2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)Cc2cc(-c3cccs3)on2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)Cc2cc(-c3cccs3)on2)c1,test_scaffolds
COc1ccc(NC(=O)Cc2cc(-c3cccs3)on2)cc1OC,test_scaffolds
COc1ccc(NC(=O)Cc2cc(-c3cccs3)on2)c(OC)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)Cc2cc(-c3cccs3)on2)c1,test_scaffolds
O=C(Cc1cc(-c2cccs2)on1)Nc1ccon1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Cc2cc(-c3cccs3)on2)cc1,test_scaffolds
NC(=O)c1ccccc1NC(=O)Cc1cc(-c2cccs2)on1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)OCc2cc(C)no2)c1C,test_scaffolds
Cc1cc(C(=O)Nc2nc3c(ccc4ccccc43)s2)on1,test_scaffolds
CC(=O)c1cc(C(=O)NCc2ccc(F)cc2)n(C)c1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccccc1OC(F)(F)F,test_scaffolds
COc1cccc(NC(=O)CCCNC(=O)c2ccsc2)c1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)CCc1ccc(F)cc1,test_scaffolds
Cc1cccc(NC(=O)NC(C)c2ccc3c(c2)OCCO3)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2ccccc2Cl)c1,test_scaffolds
Cc1occc1C(=O)NC1CCSc2ccc(F)cc21,test_scaffolds
Cc1ccc(NC(=O)Cn2cnc3ccsc3c2=O)cc1F,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Cn1cnc2c(C)cccc2c1=O,test_scaffolds
CCOC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
CN(C)C(CNC(=O)c1cccc(F)c1)c1cccs1,test_scaffolds
COc1ccc(NC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
COCC(C)NC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(C)c(C)c1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Nc1ccc(C#N)cc1,test_scaffolds
O=C(Nc1ccnn1C1CCCC1)c1cccnc1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cc(C)cc(C)c1,test_scaffolds
COc1cccc(NC(=O)CCc2c(C)nc3cc(C)nn3c2C)c1,test_scaffolds
OC(c1ccc(OCc2ccccc2)cc1)c1ccccn1,test_scaffolds
O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccccc1F,test_scaffolds
Cc1ccc(C(=O)NC2CCN(C(=O)C3CC3)CC2)s1,test_scaffolds
O=C(NCC1CC1)C1COc2ccc(Cl)cc2C1,test_scaffolds
COc1ccccc1CNC(=O)C1(C)CC1(Cl)Cl,test_scaffolds
CCNC(=O)C(C)NC(=O)c1ccc(OCc2noc(C)n2)cc1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
CN(CC(=O)N1CCCC1)c1ncnc2cc(Cl)ccc12,test_scaffolds
CC1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(F)c(C)c2)cc1,test_scaffolds
Cc1ccc(NC(=O)NC2CCC(O)CC2)cc1Cl,test_scaffolds
O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccc(F)c(F)c1,test_scaffolds
COC(=O)CC(NC(=O)c1ccc2c(c1)CCCC2)c1ccccc1,test_scaffolds
CC(=O)c1cc(C(=O)NC(C)c2ccc(F)cc2)n(C)c1,test_scaffolds
CC(=O)c1cc(C(=O)NCc2ccccc2C)n(C)c1,test_scaffolds
CC(NC(=O)c1ccc2c(c1)CCC(=O)N2)c1cccs1,test_scaffolds
COCC(=O)Nc1ccc(Cl)c2cccnc12,test_scaffolds
NC(=O)Nc1ccc(C(=O)OCc2nc(-c3ccccc3)no2)cc1,test_scaffolds
O=C(Cc1csc(NC(=O)C2CCC(=O)N2)n1)Nc1ccccc1,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccc(C(C)(C)C)cc3)cnc21,test_scaffolds
CC(Nc1ccc2nnnn2n1)c1cc2ccccc2o1,test_scaffolds
N#Cc1cccc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)c1,test_scaffolds
COc1cc(C(C)=O)ccc1OCCOc1ccc(C#N)cc1,test_scaffolds
COc1cc2c(=O)[nH]c(-c3ccco3)nc2c(OC)c1OC,test_scaffolds
N#Cc1cccc(NC(=O)c2ccc(OCc3cscn3)cc2)c1,test_scaffolds
COc1cc(C(=O)NCCC(=O)N2CCCC2)ccc1C,test_scaffolds
CCC(C)NC(=O)c1c(C)oc2ncn(C)c(=O)c12,test_scaffolds
CCOC(=O)Nc1nc(CC(=O)NCC2CCCCC2)cs1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(F)cc1Cl,test_scaffolds
CCCc1nnc(NC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)s1,test_scaffolds
CC(C)C(=O)N1CCN(CC(=O)NC(C)c2cccs2)CC1,test_scaffolds
O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
O=C(NC1CCOc2ccccc21)c1c(Cl)cccc1Cl,test_scaffolds
COc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1,test_scaffolds
CC(C)c1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1,test_scaffolds
COc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1OC,test_scaffolds
CC(NC(=O)c1cnc2c(cnn2C(C)C)c1)c1ccc(Cl)cc1,test_scaffolds
CC(NC(=O)c1cnc2c(cnn2C(C)C)c1)c1ccc(F)cc1F,test_scaffolds
Clc1ccc(-n2nnnc2SCC2CCCO2)cc1,test_scaffolds
COc1ccc(CCC(=O)Nc2ncccn2)cc1Br,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)N1CCc2sccc2C1,test_scaffolds
CC1CN(CC(=O)Nc2cccc(C(F)(F)F)c2)CC(C)O1,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2F)CC(C)O1,test_scaffolds
CC(C)c1noc(C(C)Sc2cc(C(N)=O)c3ccccc3n2)n1,test_scaffolds
c1ccc(-c2nc3sccn3c2CN2CCOCC2)cc1,test_scaffolds
NC(=O)c1cccc(NC(=O)Cc2cnn(-c3ccccc3)c2)c1,test_scaffolds
COc1ccc(NC(=O)CCNC(=O)c2cccs2)c(OC)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCNC(=O)c2ccsc2)c1,test_scaffolds
COc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1Cl,test_scaffolds
Cc1cc(CNC(=O)c2cc3cnn(C(C)C)c3nc2C)ccc1F,test_scaffolds
Cc1csc(CNC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)n1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1O,test_scaffolds
O=C(CCCn1nc(-c2ccc(F)cc2)ccc1=O)NC1CCCC1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cnn3cccnc23)cc1,test_scaffolds
CC(=O)c1cc(C(=O)NC(C)c2ccccc2F)n(C)c1,test_scaffolds
Cc1sc2ncnc(-n3cnnc3C#N)c2c1C,test_scaffolds
Cc1ccccc1NC(=O)CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
CC(=O)c1cc(C(=O)N(C)Cc2ccc(C)cc2)n(C)c1,test_scaffolds
O=C1CC(C(=O)NCc2cccs2)c2ccccc2N1,test_scaffolds
O=C(Nc1cccc(Cl)c1)NC1CCSc2ccccc21,test_scaffolds
N#Cc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1Cl,test_scaffolds
Cc1ccc(SCC(=O)NCCNC(=O)c2ccccc2)cc1C,test_scaffolds
Cc1csc(CNC(=O)c2ccc3c(c2)CCC(=O)N3)n1,test_scaffolds
CCCOc1ccccc1NC(=O)Cn1cnc2ccsc2c1=O,test_scaffolds
Cc1ccc(NC(=O)C2CCCN(C(=O)c3cccs3)C2)cc1,test_scaffolds
Cc1ccc(C(=O)NCCC(=O)N2CCCC2)cc1F,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1cccc(Cl)c1Cl,test_scaffolds
Cc1noc(CSc2nc3sccc3c(=O)[nH]2)n1,test_scaffolds
CCC(=O)Nc1sc(SC)nc1-c1ccccc1,test_scaffolds
CC(C)C(=O)N1CCN(C(=O)CC2CC3CCC2C3)CC1,test_scaffolds
Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1CCC(=O)N1CCCCCC1,test_scaffolds
O=C(NCC1CCCCC1)C1CCCN(C(=O)c2cccs2)C1,test_scaffolds
Cc1ccc(OCC(=O)NC2CCSc3ccccc32)cc1,test_scaffolds
CNC(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
CC(=O)c1cc(C(=O)NCc2ccccc2F)n(C)c1,test_scaffolds
Cc1ccc(CNC(=O)Cc2c(C)nn(C)c2C)cc1F,test_scaffolds
CCC(=O)Nc1sc(SCC(=O)NC)nc1-c1ccccc1,test_scaffolds
CC(C(=O)NCc1ccccc1Cl)n1nnc(-c2ccco2)n1,test_scaffolds
CSc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1,test_scaffolds
CCNC(=O)CSc1nc(-c2ccccc2)c(NC(C)=O)s1,test_scaffolds
CCNC(=O)CSc1nc(-c2ccccc2)c(NC(=O)CC)s1,test_scaffolds
O=C(Cc1ccccc1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Cc1cccs1)NC1CCc2ccccc21,test_scaffolds
Cc1ccoc1C(=O)NC(c1ccccc1)C1CC1,test_scaffolds
O=C(NC1CC1)c1ccc(NC(=O)C2CC=CCC2)cc1,test_scaffolds
N#Cc1ccc(N2CCC(C(=O)NCCc3ccccc3)CC2)nc1,test_scaffolds
C=CCNC(=O)CSc1nc(-c2ccccc2)c(NC(C)=O)s1,test_scaffolds
CC(=O)N1CCN(C(=O)c2csc3ccccc23)CC1,test_scaffolds
O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccccc1,test_scaffolds
CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)Cc1ccccc1F,test_scaffolds
CC(=O)c1cc(C(=O)NCc2ccccc2Cl)n(C)c1,test_scaffolds
CC(=O)c1cc(C(=O)NC(C)c2cccc(F)c2)n(C)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cc(F)cc(F)c2)cc1OC,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)NCc1ccccc1)CC2,test_scaffolds
CCOc1ccccc1C(=O)NCC1COc2ccccc2O1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1cccc(C#N)c1,test_scaffolds
CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)Cc1cccc(F)c1,test_scaffolds
O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1cnn2cccnc12,test_scaffolds
Cc1ccccc1C(C)NC(=O)Cc1c(C)nn(C)c1C,test_scaffolds
COc1ccccc1NC(=O)NC(C)C1CCCO1,test_scaffolds
O=C(Nc1n[nH]c(-c2ccco2)n1)c1ccccn1,test_scaffolds
Cc1ccc(F)cc1NCC(=O)NCc1ccco1,test_scaffolds
O=C(CCc1ncc(-c2ccc(F)cc2)o1)Nc1nccs1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)CCOc2cccc(Cl)c2)c1,test_scaffolds
CC=CCOc1ccc2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
CCCNC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
CC(C)CNC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
CCCCNC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
Cc1c(C(=O)NC(c2ccccc2)C2CC2)cnn1-c1ccccc1,test_scaffolds
O=C(NC(c1ccccc1)C1CC1)c1cnn(-c2ccccc2)c1,test_scaffolds
CC(Sc1nnc(NC2CC2)s1)C(=O)NC(C)(C#N)C(C)C,test_scaffolds
CCOC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)NCCO,test_scaffolds
CC(C)NC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
C=C(C)COc1ccc2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
Cc1cccc(OC(C)C(=O)NC2CCSc3c(F)cccc32)c1,test_scaffolds
Cc1cc(C)cc(Cn2cnc3c(cnn3C)c2=O)c1,test_scaffolds
COc1ccc(-c2nc3ccc(O)cc3c(=O)[nH]2)cc1,test_scaffolds
CC(NC(C)c1ccc(Cl)cc1)C(=O)NCc1cccs1,test_scaffolds
CSc1cccc(NC(=O)c2cccc3ncccc23)c1,test_scaffolds
CC(C)OC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
Cc1ccccc1CNC(=O)Cc1c(C)nn(C)c1C,test_scaffolds
COc1cccc(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
O=C(Cn1cnc2ccsc2c1=O)Nc1ccc(F)cc1F,test_scaffolds
Cc1nc2ccccc2nc1SCC(=O)NCC1CCCO1,test_scaffolds
CCN(CC)C(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
O=C(COc1ccc2nc3n(c(=O)c2c1)CCCCC3)NCCCO,test_scaffolds
Cc1ccccc1CCNC(=O)C1CCN(c2ccc(C#N)cn2)CC1,test_scaffolds
COCCNC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
Cc1nnc(NC(=O)CCN2C(=O)COc3ccccc32)s1,test_scaffolds
O=c1cc(NCc2ccc(N3CCOCC3)nc2)nc2ccccn12,test_scaffolds
COc1ccc2oc(=O)c(-c3ccc(OC(C)=O)cc3)cc2c1,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccc3c(c2)OCCO3)cc1F,test_scaffolds
CC1CN(C(=O)c2ccccc2NC(=O)c2ccco2)CC(C)O1,test_scaffolds
CN(C)C(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
COc1ccc(CN(C(=O)c2cnc(C)cn2)C2CC2)cc1,test_scaffolds
O=C(NC1CCOc2ccccc21)c1ccc(-c2ccccc2F)o1,test_scaffolds
COC(=O)C1=C(C)N(C)C(=O)N(C)C1c1ccsc1,test_scaffolds
NC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
O=c1cc(NCc2cnn(-c3ccccc3)c2)nc2ccccn12,test_scaffolds
Cc1oc2ncn(C)c(=O)c2c1C(=O)NCC(C)C,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cn1,test_scaffolds
COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1OC,test_scaffolds
COc1cc(C)c(NC(=O)CCNC(=O)c2cccs2)cc1OC,test_scaffolds
O=C(NCC(F)(F)F)c1occc1-c1ccccc1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)NCCOc3ccc(Cl)cc3)c2n1,test_scaffolds
Cc1ccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)o1,test_scaffolds
CC(C)NS(=O)(=O)Cc1ccccc1CNc1ncccn1,test_scaffolds
N#Cc1cccnc1NCc1cnn(-c2ccccc2)c1,test_scaffolds
O=C(Nc1n[nH]c(-c2ccccc2)n1)c1cccc(F)c1,test_scaffolds
O=C(CNC(=O)c1ccc2c3c(cccc13)CC2)NCc1ccco1,test_scaffolds
CC(C)n1ncc2cc(C(=O)NCc3ccc(F)cc3)cnc21,test_scaffolds
O=C1CCCN1Cc1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
CC(=O)c1ccc(OC(C)C(=O)NC(C)c2cccs2)cc1,test_scaffolds
CN(Cc1cccc(F)c1)Cc1nc(N)nc(N(C)C)n1,test_scaffolds
CCCNC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1Cl,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NCC(C)(C)N2CCOCC2)s1,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)CCc1cccs1)CC2,test_scaffolds
COc1ccccc1C(=O)NCCC(=O)N(C)Cc1ccc(C)o1,test_scaffolds
O=C(NCCc1cccs1)c1ccc(OC(F)F)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCC(O)CC2)c1C,test_scaffolds
O=C(C1CCCC1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1,test_scaffolds
CC(=O)NC(C(=O)NCCc1cccc2cccnc12)C(C)C,test_scaffolds
COc1cccc(CN(C)Cc2nc(N)nc(N(C)C)n2)c1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1cc(Cl)ccc1Cl,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1Cl,test_scaffolds
Cc1cc(C)cc(NC(=O)CCNC(=O)c2ccsc2)c1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1F,test_scaffolds
Cc1ccc(C)c(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
Cc1cccc(OCC(=O)Nc2ccc(C(=O)NC3CC3)cc2)c1,test_scaffolds
Cc1cc(C)cc(OCC(=O)Nc2ccc(C(=O)NC3CC3)cc2)c1,test_scaffolds
O=C(COc1ccccc1F)Nc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
CCc1cccc(OCC(=O)Nc2ccc(C(=O)NC3CC3)cc2)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1,test_scaffolds
Cc1cccc(NC(=O)CCNC(=O)c2ccsc2)c1,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)CCNC(=O)c2ccsc2)c1,test_scaffolds
CN(Cc1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1F,test_scaffolds
CC1(C)Cc2cccc(OCC(=O)Nc3nc4ccccc4[nH]3)c2O1,test_scaffolds
Cc1cc(F)ccc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)C(C)c2ccc(F)cc2)c1,test_scaffolds
COc1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
Cc1ccc(OC(C)C(=O)Nc2ccc(C(=O)NC3CC3)cc2)cc1,test_scaffolds
CC(Sc1ncccc1Cl)c1nc(N)nc(N(C)C)n1,test_scaffolds
CN(Cc1nc2ccccc2s1)C(=O)c1cc2c(s1)CCC2,test_scaffolds
Cc1cc(C)cc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
CC(NC(=O)c1cnc2c(cnn2C(C)C)c1)c1ccc(F)cc1,test_scaffolds
Cc1ccccc1C(C)NC(=O)c1cnc2c(cnn2C(C)C)c1,test_scaffolds
Cc1ccc(CNC(=O)c2cnc3c(cnn3C(C)C)c2)cc1F,test_scaffolds
N#CC1(NC(=O)COC(=O)c2cccs2)CCCCCC1,test_scaffolds
COc1ccc(NC(=O)C2Cc3cc(Cl)ccc3O2)c(OC)c1,test_scaffolds
O=C(COc1ccccc1)Nc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
Cc1ccsc1C(=O)Nc1cccc(NC(=O)C2CC2)c1,test_scaffolds
Cc1nc2ccccc2nc1SCC(=O)Nc1cccc(C#N)c1,test_scaffolds
O=C(CCc1ccc(Cl)cc1Cl)Nc1ncccn1,test_scaffolds
COc1ccccc1NC(=O)NC1CCSc2ccc(F)cc21,test_scaffolds
CN(CC(=O)NC(C)(C)C)c1nc2ccccc2o1,test_scaffolds
CCc1ccc(NC(=O)c2cnn3cccnc23)cc1,test_scaffolds
CC(=O)NCCc1ccc(C(=O)c2cc3ccccc3o2)s1,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(=O)N1CCc2sccc2C1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3ccccc3O)CC2=O)c1,test_scaffolds
CC(C)(C)c1noc(CSc2cc(C(N)=O)c3ccccc3n2)n1,test_scaffolds
Cc1ccc(NC(=O)NC2CCSc3ccc(F)cc32)cc1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1ccc(C(N)=O)cc1,test_scaffolds
COc1ccc(NC(=O)c2cccc3cn[nH]c23)cc1,test_scaffolds
Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NC1CCCC1,test_scaffolds
c1ccc2sc(N3CCN(c4nccs4)CC3)nc2c1,test_scaffolds
N#Cc1ccc(NC(=O)N2CCCC2c2ccccc2)cc1,test_scaffolds
O=C(CC1CCCC1)N1CCN(C(=O)NCc2ccccc2)CC1,test_scaffolds
CCC(NC(=O)c1cnc2c(cnn2C(C)C)c1)c1ccc(C)cc1,test_scaffolds
Cc1ccc(OCC(=O)Nc2ccc3oc(C)nc3c2)cc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(C(=O)OC)cc(C(=O)OC)c1,test_scaffolds
COc1ccccc1OCC(=O)Nc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
O=C(COc1cccc(Cl)c1)Nc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
CCOc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1OC,test_scaffolds
N#Cc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1,test_scaffolds
COc1cc(C#N)ccc1OCCOc1ccccc1C(C)=O,test_scaffolds
Cc1ccc(C(=O)NCCC(=O)N2CCCC2)c(C)c1,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)N(C)Cc3ccco3)c(C)n2n1,test_scaffolds
Cn1ncc2c(N(Cc3ccco3)Cc3ccco3)ncnc21,test_scaffolds
Cc1cccc(OCC(=O)Nc2ccc(C(=O)NC3CC3)cc2)c1C,test_scaffolds
CN(Cc1ccccc1)C(=O)NCc1ccccc1F,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)COc1ccccc1,test_scaffolds
O=C(NCc1ccc2c(c1)OCCO2)Nc1ccc(F)cc1F,test_scaffolds
CN(C)C(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,test_scaffolds
CCC(=O)c1cc(F)ccc1OCC(=O)NCc1cccs1,test_scaffolds
O=C(COc1ccc(Cl)cc1)Nc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
Cc1ccc(OCC(=O)Nc2ccc(C(=O)NC3CC3)cc2)cc1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
Cc1ccc(CN(C)C(C)c2nc(N)nc(N(C)C)n2)cc1,test_scaffolds
Cc1nc(COc2ccc(C(=O)Nc3ccccc3O)cc2)cs1,test_scaffolds
O=C(Nc1ccccc1O)c1ccc(OCc2cscn2)cc1,test_scaffolds
Cc1ccccc1CNC(=O)c1cnc2c(cnn2C(C)C)c1,test_scaffolds
O=C(COc1ccccc1)NCc1cnn(-c2ccccc2)c1,test_scaffolds
Cc1cccc(OC(C)C(=O)Nc2nncs2)c1,test_scaffolds
CC(=O)c1cc(C(=O)N(C)Cc2ccccc2C)n(C)c1,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3ccc(C(N)=O)cc3)nn12,test_scaffolds
CN(Cc1c(F)cccc1Cl)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
O=C(Cc1cccc(C(F)(F)F)c1)Nc1ncccn1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccccc1F,test_scaffolds
N#Cc1cccc(NC(=O)CCNC(=O)c2ccsc2)c1,test_scaffolds
Cc1ccc(OCCNC(=O)c2cnn3c(C)cc(C)nc23)c(C)c1,test_scaffolds
O=C(Nc1cccc(Cl)c1)NC1CCSc2c(F)cccc21,test_scaffolds
O=c1cc(COc2ccc3c(c2)OCO3)nc2sccn12,test_scaffolds
C=CCNC(=O)c1ccccc1NC(=O)c1cc(C)nc2ccccc12,test_scaffolds
CCc1nnc(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)s1,test_scaffolds
COc1cccc(CN(C)C(=O)c2cc(Cl)c[nH]2)c1,test_scaffolds
c1ccc(-c2nc(-c3c[nH]c4ccccc34)cs2)nc1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
O=C(COc1cccc(F)c1)Nc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
O=C(Nc1ccccc1O)c1cccc2ncccc12,test_scaffolds
N#Cc1ncn(CCC(=O)Nc2c(Cl)cccc2Cl)n1,test_scaffolds
CC(=O)N1CCC(C(=O)NC2CCc3ccccc32)CC1,test_scaffolds
Cc1ccccc1OCC(=O)Nc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
CC(=O)c1cc(C(=O)NCc2ccccc2)n(C)c1,test_scaffolds
CC(=O)c1cc(C(=O)NCc2ccc(C)cc2)n(C)c1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(NC(=O)C3CC3)c2)cn1,test_scaffolds
CCC(C)(C)NC(=O)c1cnc2ccccn2c1=O,test_scaffolds
CC(Sc1ncn(-c2ccccc2)n1)c1nc(N)nc(N(C)C)n1,test_scaffolds
Cc1cn(CC(=O)N(C)Cc2ccccc2)c(=O)[nH]c1=O,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)c3cc(C)oc3C)ccc21,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3ccco3)CC2)c1C,test_scaffolds
COc1cccc(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,test_scaffolds
CCc1ccc(NC(=O)c2cccnc2-n2cncn2)cc1,test_scaffolds
O=C(Cc1ccccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)c1csc2ccccc12,test_scaffolds
CC1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CC(C)O1,test_scaffolds
Cc1ccc(NC(=O)c2cccnc2-n2cncn2)cc1C,test_scaffolds
N#Cc1ncn(CCC(=O)Nc2ccc(Cl)cc2F)n1,test_scaffolds
CC(=O)c1c(C)nc(C)nc1SCc1noc(-c2ccsc2)n1,test_scaffolds
O=C(CNC(=O)NCc1ccccc1)NCCc1ccccc1,test_scaffolds
COC(=O)CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)CCNC(=O)c2ccsc2)c1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)CCc1ccc(Cl)cc1,test_scaffolds
CC(=O)C(C)Sc1nc2cc(S(=O)(=O)N(C)C)ccc2o1,test_scaffolds
COc1ccccc1OCC(=O)N1CCc2sccc2C1,test_scaffolds
O=C(Nc1ccc(C(=O)N2CCCC2)cc1)C1CCCC1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)N2CCCC2c2cccs2)cc1,test_scaffolds
O=C1CC(C(=O)NC2CCOc3ccccc32)c2ccccc2N1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1cc(F)cc(F)c1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)Cn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
CN(C(=O)CCNC(=O)c1ccsc1)c1ccccc1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
O=C(Nc1cc2c(cc1Cl)OCCO2)C1CCCC1,test_scaffolds
O=C(NC(C1CC1)C1CC1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
COc1ccc(CC(=O)NC(C)c2cccc(S(N)(=O)=O)c2)cc1,test_scaffolds
COc1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
CC(C)n1ncc2cc(C(=O)NCc3ccccc3F)cnc21,test_scaffolds
CC(C)n1ncc2c(C(=O)Nc3ccn(C)n3)cc(C3CC3)nc21,test_scaffolds
Cc1cc(NC(=O)CCN2CCN(C(=O)c3cccs3)CC2)no1,test_scaffolds
Cc1cnc(NC(=O)c2cccnc2-n2cncn2)s1,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)c3ccoc3C)ccc21,test_scaffolds
CC(=O)c1cc(Cl)ccc1OCC(=O)N1CCc2sccc2C1,test_scaffolds
CC(=O)c1ccc(C(=O)N2CCCC2c2ccccc2)s1,test_scaffolds
Cc1ccoc1C(=O)NC(C)CCc1ccccc1,test_scaffolds
O=C(NC1CCOc2ccccc21)c1cnc2ccccc2n1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(C(=O)N(C)C)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)Cn2cnc3ccsc3c2=O)c1,test_scaffolds
CSc1ccc(N2CC(C(=O)Nc3ccccc3)CC2=O)cc1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NC(=O)c1cc2ccccc2s1,test_scaffolds
CC(=O)Nc1cccc(-n2nnnc2SCc2cccc(F)c2)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)C(C)Oc2cccc(-n3cnnn3)c2)c1,test_scaffolds
N#Cc1ccnc(N2CCN(C(=O)Nc3ccccc3F)CC2)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1cc(Cl)cc(Cl)c1,test_scaffolds
COc1cccc(NC(=O)CCc2ccc3c(c2)OCCO3)c1,test_scaffolds
COc1cc(NC(=O)CCc2ccc3c(c2)OCCO3)cc(OC)c1,test_scaffolds
Cc1ccc(-n2ncc(C(=O)NCCc3ccco3)c2C)cc1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2OCC(=O)N(C)C)s1,test_scaffolds
COc1ccccc1NC(=O)CC1c2ccccc2C=CN1C(C)=O,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1nnc(C(C)C)s1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)o1,test_scaffolds
Cc1cc(NC(=O)NCC(c2ccc(C)o2)N2CCOCC2)no1,test_scaffolds
O=C(OCc1cnn(-c2ccccc2)c1)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NC(C)c1cccc(F)c1,test_scaffolds
CC(C)C(NC(=O)Nc1ccccc1)C(=O)NCCN1CCOCC1,test_scaffolds
COC(=O)CC(NC(=O)NCc1ccccc1)c1ccccc1Cl,test_scaffolds
O=S(=O)(c1ccc(F)cc1)N(Cc1ccco1)C1CC1,test_scaffolds
COc1ccc(SCC(=O)NCC(C)(C)N2CCOCC2)cc1,test_scaffolds
CCc1ccc(OCC(=O)Nc2ccc(C(=O)NC3CC3)cc2)cc1,test_scaffolds
Cc1ccc(F)cc1NC(=O)c1cnn2cccnc12,test_scaffolds
Cc1ccc(OCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)c(C)c1,test_scaffolds
Cc1ccc(C(=O)Nc2n[nH]c(-c3ccco3)n2)cn1,test_scaffolds
Nc1nccnc1C(=O)NCC(c1ccc(F)cc1)N1CCOCC1,test_scaffolds
O=C(NCc1ccccc1F)c1cccc(S(=O)(=O)NC2CC2)c1,test_scaffolds
O=C(Nc1ccccc1F)NC1CCSc2ccc(F)cc21,test_scaffolds
CCC(C)c1ccccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
CCc1ccccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
Cc1cc(C)c(NC(=O)CCNC(=O)c2ccsc2)c(Cl)c1,test_scaffolds
N#Cc1ncn(CC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)n1,test_scaffolds
CN(C(=O)c1ccco1)c1nc2ccccc2s1,test_scaffolds
O=C(CCc1ccc2c(c1)OCCO2)Nc1ccccc1F,test_scaffolds
N#Cc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1,test_scaffolds
O=C(CCc1ccc2c(c1)OCCO2)Nc1ccc(F)cc1F,test_scaffolds
CCNC(=O)Nc1nc(-c2ccc(OC)c(COCC)c2)cs1,test_scaffolds
CN1CCN(C(=O)Nc2ccc(F)cc2C#N)C(c2ccccc2)C1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCc2ccc3c(c2)OCCO3)c1,test_scaffolds
Cc1cc(F)ccc1NC(=O)CCc1ccc2c(c1)OCCO2,test_scaffolds
CCc1cccc(N2CC(C(=O)Nc3ccc(OC)cc3)CC2=O)c1,test_scaffolds
O=C(Nc1nc(-c2cc3ccccc3o2)cs1)c1ccccn1,test_scaffolds
CC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC1CCCC1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1C,test_scaffolds
Cc1ccccc1C(C)NC(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
C#CCNC(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
CCOc1cc(C#N)ccc1OCC(=O)N1CCc2sccc2C1,test_scaffolds
O=C(N1CCOCC1)N1CCN(c2nnnn2-c2ccccc2)CC1,test_scaffolds
Cc1noc(C)c1CN(C)S(=O)(=O)Cc1ccccc1C#N,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccccc1OC(F)F,test_scaffolds
Cc1cnc(NC(=O)CCc2c(C)nn(-c3ccccc3)c2C)s1,test_scaffolds
Cc1ccoc1C(=O)N(C)c1nc2ccccc2s1,test_scaffolds
Cc1ccc(NC(=O)CCCNC(=O)c2ccsc2)c(F)c1,test_scaffolds
CCn1c(=O)n(CC(=O)OCC(=O)c2ccc[nH]2)c2ccccc21,test_scaffolds
Cc1ccc(C)c(NC(=O)Cn2cnc3ccsc3c2=O)c1,test_scaffolds
C=CCn1c(C)cc(C(=O)CNC(=O)Nc2ccccc2)c1C,test_scaffolds
Cc1cc(C)n2nc(C(=O)N3CCC(C)CC3)nc2n1,test_scaffolds
CCc1nnsc1C(=O)Nc1cccc(OC(F)(F)F)c1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1nc2c(F)cc(F)cc2s1,test_scaffolds
COCCNC(=O)c1ccccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)NCc3ccco3)c(C)n2n1,test_scaffolds
O=C(COC(=O)C1CC(=O)Nc2cc(F)ccc21)Nc1ccccc1,test_scaffolds
CC(=O)c1ccccc1OCCOc1ccccc1C#N,test_scaffolds
Cc1ccc(OCC(=O)N(C)Cc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
Cn1ccc(NC(=O)c2cncc(Br)c2)n1,test_scaffolds
COc1ccc(OC)c(C(C)NC(=O)Cn2ccc(=O)[nH]c2=O)c1,test_scaffolds
Cc1cccc(CNC(=O)CCN2C(=O)COc3ccccc32)c1,test_scaffolds
NC(=O)Cc1nc(-c2ccc(Cl)cc2Cl)cs1,test_scaffolds
Cc1ccc(NC(=O)CCCNC(=O)c2ccsc2)c(O)c1,test_scaffolds
Cc1cccc(NC(=O)C2CCCN(C(=O)c3cccs3)C2)c1,test_scaffolds
CC(C)c1cccc(N2CC(C(=O)Nc3ccccc3O)CC2=O)c1,test_scaffolds
O=C(NCC1CCCc2ccccc21)c1ccsc1,test_scaffolds
Cc1ccc(C(NC(=O)Nc2cc(C)on2)C2CC2)cc1,test_scaffolds
O=C(Nc1ccccc1-n1cncn1)C1CC=CCC1,test_scaffolds
COC(=O)CNC(=O)c1cccnc1Sc1ccccc1Cl,test_scaffolds
Cn1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)n1,test_scaffolds
CC(C)n1ncc2cc(NC(=O)CCc3cc4ccccc4o3)cnc21,test_scaffolds
O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccco1,test_scaffolds
NC(=O)Nc1cccc(C(=O)OCc2noc(-c3ccsc3)n2)c1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cccc(C(N)=O)c1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1ccccc1Cl,test_scaffolds
Cc1cc(C)c(C#N)c(N(C)Cc2cnn(-c3ccccc3)c2)n1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)C3CCCC3)cc2)co1,test_scaffolds
COC(=O)c1ccc(CN2Cc3ccccc3CC2C(N)=O)cc1,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)c1ccc[nH]c1=O,test_scaffolds
O=C(CC1Sc2ccccc2NC1=O)NCCc1ccccn1,test_scaffolds
CC(C)=CC1C(C(=O)N2CCC(C(N)=O)CC2)C1(C)C,test_scaffolds
Cc1c(NC(=O)Cc2ccccc2)cccc1-n1cnnn1,test_scaffolds
O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccco1)C1CC1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)cc1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)cc1,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)N(C)Cc3ccco3)ccc21,test_scaffolds
CC(Oc1ccc(F)cc1)C(=O)Nc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2cnccn2)c1,test_scaffolds
COc1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)cc1,test_scaffolds
COc1ccc(-c2nc(COc3ccc(C#N)cc3OC)co2)cc1,test_scaffolds
O=C(COc1ccc(F)cc1)Nc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
CC(Oc1ccc(-c2nnco2)cc1)C(=O)N1CCOCC1,test_scaffolds
O=C(Cn1ccccc1=O)Nc1cccc2ccccc12,test_scaffolds
COc1ccc(NC(=O)CCNC(=O)c2ccsc2)c(OC)c1,test_scaffolds
O=C(Nc1cccc(F)c1)c1ccc(-n2cccn2)nc1,test_scaffolds
NC(=O)c1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)NCc1ccccc1,test_scaffolds
Cc1cccc(NC(=O)CCNC(=O)c2ccsc2)c1C,test_scaffolds
Cc1cc(C)c(NC(=O)CCNC(=O)c2ccsc2)c(C)c1,test_scaffolds
CCc1cccc(NC(=O)CCNC(=O)c2ccsc2)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)CCc1ccc2c(c1)OCCO2,test_scaffolds
CN(Cc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(Cl)cc1,test_scaffolds
COC(=O)c1ccc(CN(C)C(=O)Cc2ccccc2C)cc1,test_scaffolds
COC(=O)c1ccc(CN(C)C(=O)Cc2cc(C)ccc2OC)cc1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c(C)c1,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)CCNC(=O)c2cccs2)c1,test_scaffolds
COc1cccc(NC(=O)CCNC(=O)c2ccsc2)c1,test_scaffolds
N#Cc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1,test_scaffolds
CCc1cccc(CC)c1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
Cc1ccc2[nH]c(C(=O)N3CCC(C)CC3)cc(=O)c2c1,test_scaffolds
COC(=O)c1ccc2c(=O)[nH]c(-c3ccc(C(C)=O)cc3)nc2c1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)Cn2c(C)csc2=O)c1,test_scaffolds
OC(Cc1ccc2ccccc2n1)(C(F)(F)F)C(F)(F)F,test_scaffolds
O=C(NCc1ccccc1)c1cccc(S(=O)(=O)NC2CC2)c1,test_scaffolds
CN(CC1COc2ccccc2O1)C(=O)c1ccc(C#N)cc1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)Cc2c(C)nc3ncnn3c2C)n1,test_scaffolds
Cc1ccc(CN(C)C(=O)Cc2c(C)nc3ncnn3c2C)o1,test_scaffolds
N#Cc1nncn1Cc1cc(=O)n2c3c(sc2n1)CCCC3,test_scaffolds
Cc1ccccc1C(C)NC(=O)c1cc2cnn(C(C)C)c2nc1C,test_scaffolds
CSc1ccc(-c2csc(NC(C)C)n2)cc1NC(C)=O,test_scaffolds
CCCc1n[nH]c(SCC(=O)c2cc(F)ccc2F)n1,test_scaffolds
COc1ccc(CN(C)C(=O)Cn2ccc(=O)[nH]c2=O)c(OC)c1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CC2)cc1,test_scaffolds
Cc1cnc(NC(=O)c2ccc3c(c2)OCC(=O)N3)s1,test_scaffolds
CCOc1ccccc1OCC(=O)Nc1cccc2cccnc12,test_scaffolds
NC(=O)Nc1ccc(C(=O)OCc2nc(-c3ccsc3)no2)cc1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccc(Cl)cc1,test_scaffolds
C#Cc1cccc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)c1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)cc1,test_scaffolds
COc1ccccc1C(=O)Nc1ccc2c(c1)CCO2,test_scaffolds
Cc1cccc(OCC(=O)NCc2ccc(S(N)(=O)=O)s2)c1,test_scaffolds
O=S(=O)(c1cc(F)cc(F)c1)N1CCN(c2nccs2)CC1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc3cccnc23)cn1,test_scaffolds
N#Cc1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
CC(NC(=O)c1ccc[nH]c1=O)c1ccc(-c2ccccc2)cc1,test_scaffolds
CCc1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
Cc1ccc2nc(CSc3nncc4ccccc34)cc(=O)n2c1,test_scaffolds
NC(=O)c1cccnc1Sc1nnc2ccccn12,test_scaffolds
O=C(NCCCC(=O)N1CCc2ccccc21)NC1CCCCC1,test_scaffolds
O=C(NCCc1c[nH]c2ccccc12)c1ccoc1,test_scaffolds
Cn1ccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)n1,test_scaffolds
NC(=O)Nc1cccc(C(=O)NCCc2cccs2)c1,test_scaffolds
N#Cc1ncn(CCC(=O)Nc2ccccc2Cl)n1,test_scaffolds
N#Cc1ncn(CCC(=O)Nc2cccc(Cl)c2)n1,test_scaffolds
Cc1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)cc1C,test_scaffolds
CCc1ccc(S(=O)(=O)N2CCN(c3nccs3)CC2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)cc1OC,test_scaffolds
COc1ccc(C(=O)CSc2nc(C(C)(C)C)n[nH]2)c(OC)c1,test_scaffolds
CCCc1ccc(N2CC(C(=O)Nc3ncccn3)CC2=O)cc1,test_scaffolds
COC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
Cc1c(NC(=O)C2Cc3ccccc3O2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
CC(=O)Nc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
O=C(Cc1ccc(N2CCCC2=O)cc1)NC1CCc2ccccc21,test_scaffolds
CN(CC1CCCCC1)S(=O)(=O)c1cccc(C#N)c1,test_scaffolds
COc1ccc(C=Cc2nc(N)nc3nc4ccccc4n23)cc1OC,test_scaffolds
CN(C(=O)c1ccc2c(c1)NC(=O)CS2)C1CCCC1,test_scaffolds
O=C1CN(S(=O)(=O)Cc2ccccc2)CCN1,test_scaffolds
CCCN(Cc1nnc(-c2ccco2)o1)C(=O)c1ccncc1,test_scaffolds
Cc1nn(C)c(C(=O)NCc2cccnc2)c1Br,test_scaffolds
N#CCCNC(=O)COC(=O)C1CC2CCCC(C1)C2=O,test_scaffolds
COCC(=O)NCc1ccc(-c2csc(C)n2)cc1,test_scaffolds
COC(=O)c1nc(-n2nc(O)ccc2=O)sc1-c1ccccc1,test_scaffolds
COC(=O)c1cc(Br)cn1S(=O)(=O)c1ccccc1,test_scaffolds
O=c1c2ccccc2ncn1Cc1noc(-c2ccc(F)cc2)n1,test_scaffolds
N#Cc1ccc(CCC(=O)OCC(=O)c2ccc(F)cc2)cc1,test_scaffolds
COC(=O)c1cn(-c2nc(C)cc(C(F)(F)F)n2)nn1,test_scaffolds
CC1CN(C(=O)COC(=O)CCc2ccc(C#N)cc2)CC(C)O1,test_scaffolds
O=S(=O)(c1ccccc1Br)N1CCCC1,test_scaffolds
c1cc(-c2ccc(-n3cncn3)cc2)n2ncnc2n1,test_scaffolds
O=S(=O)(c1cccnc1)n1nnc2ccccc21,test_scaffolds
Nc1nc(N)nc(-c2ccc(Br)cc2F)n1,test_scaffolds
O=C1OC(C(=O)OCc2cccc(F)c2)Cc2ccccc21,test_scaffolds
O=C1OC(C(=O)OCc2ccc(F)cc2)Cc2ccccc21,test_scaffolds
COc1ccccc1COC(=O)C1Cc2ccccc2C(=O)O1,test_scaffolds
Cc1cc(C)c(C#N)c(SCC(=O)N2CCCC2)n1,test_scaffolds
Cc1cc(C)c2c(N)c(C(=O)c3ccc4c(c3)OCCO4)sc2n1,test_scaffolds
CSc1nc2n(n1)C(c1ccccn1)C1C(=O)CCC=C1N2,test_scaffolds
CCCc1n[nH]c(SCC(=O)c2ccc(Cl)cc2)n1,test_scaffolds
CCCc1n[nH]c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1,test_scaffolds
COc1ccc(OC)c(C(C)NC(=O)Cc2ccc(F)cc2)c1,test_scaffolds
CN(C(=O)c1n[nH]c(=O)c2ccccc12)c1ccccc1,test_scaffolds
O=S(=O)(NC1CCN(c2ncccn2)CC1)c1ccccc1,test_scaffolds
CC(NC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)c1ccccc1,test_scaffolds
CCCc1noc(C(C)Sc2cc(C(N)=O)c3ccccc3n2)n1,test_scaffolds
Cc1ccc(-c2nc(CSc3nc(C)nc(C)c3C#N)co2)cc1,test_scaffolds
COc1ccccc1C(C)NC(=O)c1cnc2c(cnn2C(C)C)c1,test_scaffolds
CCCC(NC(=O)c1cnc2c(cnn2C(C)C)c1)c1ccccc1,test_scaffolds
CC(C)C(=O)Nc1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
CC(C)Sc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CN(C)C(=O)c1cccnc1Sc1ccccc1Cl,test_scaffolds
CN(Cc1ccccc1)C(=O)CNC(=O)c1ccc2c(c1)OCO2,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
O=C(CCc1ccc2c(c1)OCO2)NCC1COc2ccccc2O1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)N1CCCCC1C,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC3CC3)CC2)cc1C,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC(C)O1,test_scaffolds
CN(Cc1ccccc1)C(=O)Cn1nnc(-c2ccco2)n1,test_scaffolds
O=C(Nc1cc(Nc2ccc3nnnn3n2)ccc1F)C1CC1,test_scaffolds
O=S(=O)(NC1CCCc2occc21)c1ccc2c(c1)CCC2,test_scaffolds
Cc1cccc(CNC(=O)NCc2cccc(NC(=O)C(C)C)c2)c1,test_scaffolds
Cc1cc(NCc2ccc(N3CCCC3=O)cc2)n2ncnc2n1,test_scaffolds
COC(=O)C(C)Sc1nnc(NC2CC2)s1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccccc1,test_scaffolds
Cc1cccc(NC(=O)CCNC(=O)c2cccs2)c1C,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2cccs2)c(C)c1,test_scaffolds
CN1CCN(C(=O)c2csc3ccccc23)CC1,test_scaffolds
CCOc1ccccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
COC(=O)C(CC(C)C)NC(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1ccc(SCCC(=O)NCc2ccco2)cc1C,test_scaffolds
N#Cc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1,test_scaffolds
COc1ccccc1NC(=O)NCc1ccc2c(c1)OCCO2,test_scaffolds
CCc1ccc(CCC(=O)NC2CCCc3c2cnn3C)cc1,test_scaffolds
O=S(=O)(c1ccccc1F)N1CCN(c2nccs2)CC1,test_scaffolds
O=C(NCc1ccccc1F)c1cc(-c2ccccc2)on1,test_scaffolds
Cc1ccccc1CC(=O)N1CCN(C(=O)C2CC2)CC1,test_scaffolds
O=C(CSc1ccc(F)cc1F)NCCc1nnc2ccccn12,test_scaffolds
CC(C)c1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
CC(CC(=O)N1CCC2(CC1)OCCO2)c1ccccc1,test_scaffolds
Cc1ccc(CCC(=O)N2CCC3(CC2)OCCO3)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(F)cc2)cc1OC,test_scaffolds
CC(NC(=O)c1cnc2c(cnn2C(C)C)c1)c1ccc(F)c(F)c1,test_scaffolds
CC(C)C(NC(=O)c1cnc2c(cnn2C(C)C)c1)c1ccccc1,test_scaffolds
O=C(CNC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)c1occc1-c1ccccc1,test_scaffolds
CCC(C(=O)NCc1ccc(Cn2cncn2)cc1)c1ccccc1,test_scaffolds
CCn1c(C)cc(C(=O)COc2ccc3c(c2)OCO3)c1C,test_scaffolds
CCC(=O)c1ccc(OCc2cc(=O)n3c(C)csc3n2)cc1,test_scaffolds
Cc1cc(C)cc(NC(=O)CCNC(=O)c2cccs2)c1,test_scaffolds
CC1CN(CCCNC(=O)c2ccc(C#N)cc2)CC(C)O1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccc(F)cc1Cl,test_scaffolds
CC(=O)NCCC(=O)OCc1cc(=O)oc2ccc3ccccc3c12,test_scaffolds
CC(Oc1ccccc1)C(=O)N1CCc2sccc2C1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1Cl,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2cccs2)c(Cl)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCNC(=O)c2cccs2)c1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccc(F)cc1Cl,test_scaffolds
Cc1cc(F)ccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
COc1cc(NC(=O)CCNC(=O)c2ccsc2)cc(OC)c1,test_scaffolds
COc1ccc(CCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
COc1ccc(CCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1OC,test_scaffolds
CN(C)C(=O)c1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1cc(Cl)ccc1Cl,test_scaffolds
CCc1cccc(C)c1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccc(F)cc1F,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccccc1F,test_scaffolds
COc1cc(C)c(NC(=O)C2CCCCC2)cc1OC,test_scaffolds
O=C(Nc1ccccc1Cl)c1ccc(-n2cncn2)cc1,test_scaffolds
O=C(NCc1ccc2c(c1)OCCO2)Nc1cccc(Cl)c1,test_scaffolds
O=C(N1CCCC1)C12CC3CC(CC(Cl)(C3)C1)C2,test_scaffolds
O=C(Cn1c(=O)cnc2ccccc21)NC1CCC(O)CC1,test_scaffolds
CCc1ccccc1NC(=O)CC1c2ccccc2C=CN1C(C)=O,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccccc1Cl,test_scaffolds
Cc1cc(C)c(NC(=O)CCNC(=O)c2cccs2)c(C)c1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1cccc(Cl)c1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1cccc(C(F)(F)F)c1,test_scaffolds
CC(C)c1ccccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1F,test_scaffolds
CCc1cccc(NC(=O)CCNC(=O)c2cccs2)c1,test_scaffolds
COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1Cl,test_scaffolds
COC(=O)c1cccc(NC(=O)CCNC(=O)c2cccs2)c1,test_scaffolds
CCOc1ccccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
Cc1ccc(NC(=O)CCCNC(=O)c2ccsc2)c(Cl)c1,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1ccc(F)c(F)c1,test_scaffolds
COC(=O)CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1,test_scaffolds
Cn1c(SCCOc2ccc(C#N)cc2)nnc1C1CC1,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)C1Cc2ccccc2O1,test_scaffolds
CC(C)(C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1,test_scaffolds
CNC(=O)CNC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccccc1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1cccc(Cl)c1Cl,test_scaffolds
CSc1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
Cc1nn(-c2ccc(C(=O)NC3CCCC3)cc2)c(C)c1Cl,test_scaffolds
CCc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
CC(C)c1ccccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
CCCCc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
Cc1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1C,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)NCc2ccc(C)c(F)c2)cc1,test_scaffolds
CC(Sc1nncn1C)C(=O)NCC(C)c1ccccc1,test_scaffolds
O=C(COc1ccccc1)N1CCc2sccc2C1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
CCOc1ncccc1C(=O)NC1CCSc2ccc(Cl)cc21,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccc(F)cc1,test_scaffolds
COc1ccccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
CSc1cccc(NC(=O)CCNC(=O)c2cccs2)c1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccccc1F,test_scaffolds
CCc1ccccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
COc1ccccc1NC(=O)CCCNC(=O)c1ccsc1,test_scaffolds
Cc1ccc(NC(=O)CCCNC(=O)c2ccsc2)c(C)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CCCNC(=O)c1ccsc1,test_scaffolds
CCc1ccccc1NC(=O)CCCNC(=O)c1ccsc1,test_scaffolds
CN(Cc1ccccc1)C(=O)Cc1ccc2c(c1)OCCO2,test_scaffolds
O=C(NCc1ccc2c(c1)OCCO2)Nc1ccc(F)cc1,test_scaffolds
CN(C(=O)Cc1cnn(-c2ccccc2)c1)c1ccccc1,test_scaffolds
Cc1ccc(CN(C)C(=O)C2CC3CCCC(C2)C3=O)o1,test_scaffolds
NC(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
CC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)n(C)c1,test_scaffolds
O=C(CNC(=O)c1ccccc1)Nc1ccc2c(c1)OC(F)(F)O2,test_scaffolds
Cc1cccc(NC(=O)CCc2ccc3c(c2)OCCO3)c1,test_scaffolds
COc1ccccc1NC(=O)N(C)Cc1ccc2c(c1)OCCO2,test_scaffolds
CN(Cc1ccccc1)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
O=C(NC1CCN(C(=O)c2ccccc2)CC1)c1ccoc1,test_scaffolds
CNC(=O)CNC(=O)c1cc(C)nc2ccc(C)cc12,test_scaffolds
NC(=O)c1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
O=C(CNc1ncnc2ccccc12)N1CCCC1,test_scaffolds
Cc1ccccc1CNC(=O)c1cnc2c(c1)c(C)nn2C,test_scaffolds
COc1ccccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1F,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccc(F)cc1,test_scaffolds
Cc1cccc(NC(=O)CCCNC(=O)c2ccsc2)c1C,test_scaffolds
COc1ccc(C)cc1NC(=O)CCCNC(=O)c1ccsc1,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1ccc(F)cc1Cl,test_scaffolds
CCc1cccc(NC(=O)CCCNC(=O)c2ccsc2)c1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccccc2)CC(C)O1,test_scaffolds
CC1(C(=O)N2CCCC2)Cc2ccccc2C(=O)O1,test_scaffolds
O=C1CN(C(=O)C2(c3ccc(Cl)cc3)CC2)CCN1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCCC1,test_scaffolds
Cc1cccc(NC(=O)CCNC(=O)c2cccs2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
Cc1ccc(F)cc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
CN(Cc1ccc2c(c1)OCCO2)C(=O)Nc1cccc(Cl)c1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(OC3CCCC3)c2)cn1,test_scaffolds
CCC(C)(C)NC(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
CC1CC1C(=O)N(C)Cc1ccc(Br)cc1,test_scaffolds
O=C(Cn1c(=O)cnc2ccccc21)N1CCCC2CCCCC21,test_scaffolds
Cc1nc(-c2ccc(CCNC(=O)c3ccccc3F)cc2)cs1,test_scaffolds
CN(Cc1nc2ccccc2s1)c1cn[nH]c(=O)c1Cl,test_scaffolds
CCc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2ccsc2)c(C)c1,test_scaffolds
O=C(NCC(c1cccs1)N1CCOCC1)c1cccnc1,test_scaffolds
O=C(NCC#Cc1ccccc1)C1Cc2ccccc2O1,test_scaffolds
CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1,test_scaffolds
COc1ccc(NC(=O)N(CC(C)C)C2CC2)cc1,test_scaffolds
NC(=O)CN(C(=O)c1cc2ccccc2s1)c1ccccc1,test_scaffolds
CN(C)c1ccc(Nc2ccc3nnnn3n2)cn1,test_scaffolds
COc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
COc1ccc2c(c1)CCCN2C(=O)c1cccc(C#N)c1,test_scaffolds
Cc1ccc(C(=O)Nc2cc(Cl)cc3cccnc23)cn1,test_scaffolds
Cc1nc(-c2ccc(CCNC(=O)c3cccc(F)c3)cc2)cs1,test_scaffolds
COc1ccccc1NC(=O)NC1CCSc2ccccc21,test_scaffolds
Cc1ccc(C)c(NC(=O)CCNC(=O)c2cccs2)c1,test_scaffolds
COc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccc(Cl)cc1F,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1cccc(Cl)c1Cl,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccc(F)cc1F,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc2c3c(cccc13)CC2,test_scaffolds
CC(C)(CNC(=O)CSc1ccc(Cl)cc1)N1CCOCC1,test_scaffolds
O=C(CCc1ccc2c(c1)OCCO2)Nc1cccc(F)c1,test_scaffolds
COc1ccccc1C(C)NC(=O)c1cccn1C,test_scaffolds
Cc1nn(C)c2ncc(C(=O)NCc3ccccc3F)cc12,test_scaffolds
CCOc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1cccc(F)c1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccc(Cl)cc1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccc(F)c(F)c1,test_scaffolds
CCn1cc(C#N)c(=O)n(Cc2cc(=O)n3cccc(C)c3n2)c1=O,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1ccccc1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(F)cc2Cl)s1,test_scaffolds
O=C(NCc1ccc2c(c1)OCCO2)Nc1ccccc1F,test_scaffolds
Cc1ccc(NC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1,test_scaffolds
COc1ccc(C(C)NC(=O)c2cccn2C)cc1F,test_scaffolds
Cc1nc2ccccc2c(=O)n1CC(=O)NC(C)c1ccccc1F,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)c1ccc(-n2cncn2)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)CCCNC(=O)c2ccsc2)c(C)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)CCCNC(=O)c1ccsc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCCNC(=O)c2ccsc2)c1,test_scaffolds
CC(C)c1ccccc1NC(=O)CCCNC(=O)c1ccsc1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCCNC(=O)c2ccsc2)c1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
CCc1cccc(CC)c1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
Cc1ccc(F)c(NC(=O)CCNC(=O)c2cccs2)c1,test_scaffolds
CC(NC(=O)Cn1cnc2ccc(F)cc2c1=O)c1ccccc1F,test_scaffolds
C#Cc1cccc(NC(=O)c2snnc2CC)c1,test_scaffolds
CN(Cc1cccs1)C(=O)C1CC(=O)N(Cc2ccccc2)C1,test_scaffolds
Cc1cccc(C(=O)N2CCCN(c3ncccn3)CC2)c1,test_scaffolds
CC1CC1C(=O)NCc1ccccc1OC(F)(F)F,test_scaffolds
CC1CC1C(=O)NCc1ccc(OC(F)(F)F)cc1,test_scaffolds
Cc1cccc(CNC(=O)c2cnc3c(c2)c(C)nn3C)c1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1F,test_scaffolds
COc1ccc(C)cc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
O=C(NCc1ccc2c(c1)OCCO2)Nc1ccc(Cl)cc1,test_scaffolds
CC(CNC(=O)c1nccnc1N)c1ccccc1,test_scaffolds
CC(NC(=O)Cc1csc(-c2ccccn2)n1)c1ccc(F)cc1,test_scaffolds
Cc1cc(C)n(CC(=O)NCC(=O)Nc2cccc(Cl)c2C)n1,test_scaffolds
COc1ccc(NC(=O)CN(C)C(=O)c2cccc3ccccc23)cc1,test_scaffolds
Cc1nc2cc(NC(=O)C(C)Oc3ccc(F)cc3)ccc2o1,test_scaffolds
Cc1cccc(C(=O)NCc2ccccc2CN2CCOCC2)c1,test_scaffolds
Cc1ccc(SCCNS(=O)(=O)c2c(C)noc2C)cc1C,test_scaffolds
O=C(Nc1n[nH]c(-c2ccccc2)n1)c1ccc(Cl)cc1,test_scaffolds
Cc1ccoc1C(=O)Nc1ccc(O)c2ccccc12,test_scaffolds
Cc1nn(C)c2ncc(C(=O)NC(C)c3ccccc3)cc12,test_scaffolds
CN(C(=O)C1Cc2ccccc2O1)c1nc2ccccc2o1,test_scaffolds
COc1ccc(S(N)(=O)=O)cc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
O=C(Nc1cccc(Cl)c1)c1ccc(-n2cncn2)cc1,test_scaffolds
CC(OC(=O)CCNC(=O)c1ccccc1)C(=O)N1CCOCC1,test_scaffolds
CC(=O)c1cc(Cl)ccc1OCC(=O)N1CCCCC1,test_scaffolds
COc1ccccc1N(CCC(N)=O)C(=O)CN1CC(C)OC(C)C1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)C2CCCCC2)c1,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)c3cccc4ncccc34)ccc21,test_scaffolds
Cc1nn(C)c2ncc(C(=O)NCCc3ccccc3)cc12,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NC(C)c1ccc(F)cc1,test_scaffolds
COc1ccc(NC(=O)CCn2cncn2)c(OC)c1,test_scaffolds
Cc1cc(C)cc(OCCN(C)c2ncccc2C(N)=O)c1,test_scaffolds
CCCc1nnc(NC(=O)C(C)Oc2ccccc2Cl)s1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccccc1F,test_scaffolds
NC(=O)c1ccc(C(=O)OCc2nc(-c3ccsc3)no2)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc[nH]c1=O,test_scaffolds
O=C(NCCNC(=O)c1ccco1)NCCc1c[nH]c2ccccc12,test_scaffolds
CC(=O)Nc1cccc(NC(=O)C2CCCCC2)c1C,test_scaffolds
CC(=O)Nc1cccc(C(C)NC(=O)NC(C)c2ccccc2F)c1,test_scaffolds
COc1cc(NC(=O)CCNC(=O)c2cccs2)cc(OC)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)CCNC(=O)c2cccs2)c1,test_scaffolds
O=C(Nc1ccc(F)cc1)NC1CCSc2ccccc21,test_scaffolds
Cc1ccc(NC(=O)NC2CCSc3ccccc32)cc1,test_scaffolds
O=C(Nc1ccccc1)NC1CCSc2ccccc21,test_scaffolds
CCC1COC(C)CN1Cc1nc(-c2ccc(OC)cc2)no1,test_scaffolds
Cc1ccc(-c2noc(Cn3c(=O)cnc4ccccc43)n2)cc1,test_scaffolds
O=C(COc1ccc(F)cc1)N1CCc2sccc2C1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCNC(=O)Cc2cccs2)cc1,test_scaffolds
CC(=O)c1csc(NC(=O)C2CCN(C(=O)c3ccoc3)CC2)n1,test_scaffolds
CC(c1nc(N)nc(N(C)C)n1)N(C)Cc1cccc(F)c1,test_scaffolds
O=C(c1ccc2c(c1)OCCCO2)N1CCc2ccccc21,test_scaffolds
CCCNC(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(CNC(=O)NCC2CC2)s1,test_scaffolds
O=C(Nc1ccc(F)c(Cl)c1)c1ccc(-n2cncn2)cc1,test_scaffolds
CCOc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1Cl,test_scaffolds
Cc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c(C)c1,test_scaffolds
CC(=O)c1cc(C(=O)NCc2cccc(Cl)c2)n(C)c1,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)NC(C)c1ccccc1,test_scaffolds
Cc1cc(NC(=O)c2cc3c(s2)CCC(C)C3)no1,test_scaffolds
Cc1oc2nc[nH]c(=O)c2c1C(=O)NCCC(C)C,test_scaffolds
COCCCNC(=O)c1c(C)oc2nc[nH]c(=O)c12,test_scaffolds
C=CCNC(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
CC(NC(=O)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1cnc(NC(=O)C2CCN(C(=O)c3ccoc3)CC2)s1,test_scaffolds
Cc1ccc(C)c(NC(=O)CCNC(=O)c2ccsc2)c1,test_scaffolds
CCNC(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
O=C(Cc1csc(-c2ccccn2)n1)NCc1ccccc1Cl,test_scaffolds
Cc1cc(C)c(NC(=O)CSc2nc(-c3ccco3)n[nH]2)c(C)c1,test_scaffolds
O=C(Nc1ccc(F)cc1)NC1CCSc2ccc(Cl)cc21,test_scaffolds
Cc1ccc(F)c(NC(=O)CCNC(=O)c2ccsc2)c1,test_scaffolds
Cc1ccc(F)c(NC(=O)CCCNC(=O)c2ccsc2)c1,test_scaffolds
CSc1cccc(NC(=O)CCCNC(=O)c2ccsc2)c1,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1ccc(F)c(Cl)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(F)cc2)cc1OC,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)c1ccc(-n2cncn2)cc1,test_scaffolds
O=C(CCc1ccc2c(c1)OCCO2)Nc1ccccc1,test_scaffolds
CC(C)NC(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
CCc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccc(Cl)cc1Cl,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)N1CCCCC1,test_scaffolds
N#CCCC(C#N)Cn1c(=O)c(C#N)c2n(c1=O)CCCCC2,test_scaffolds
Cc1ccc(C2CCCN2C(=O)c2cnccn2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
C#CCNC(=O)CN1CCN(S(=O)(=O)N2CCCC2)CC1,test_scaffolds
COc1cccc(NC(=O)CCNC(=O)c2cccs2)c1,test_scaffolds
O=C1OCCC1N1CCN(c2ccccc2Cl)CC1,test_scaffolds
COC(=O)c1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
COc1cccc(CN(C)C(C)c2nc(N)nc(N(C)C)n2)c1,test_scaffolds
CC(C)n1ncc2cc(C(=O)N(C)Cc3ccccc3Cl)cnc21,test_scaffolds
O=C(Nc1ccccc1F)NC1CCSc2ccc(Cl)cc21,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1cc(F)cc(F)c1,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2ccc(OC)c(F)c2)c(OC)c1,test_scaffolds
CC(C)c1ccc(CN(C(=O)c2ccc(=O)[nH]n2)C2CC2)cc1,test_scaffolds
CSc1cccc(NC(=O)CCNC(=O)c2ccsc2)c1,test_scaffolds
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC3CC3)CC2)cc1,test_scaffolds
COc1cccc(CNC(=O)c2cc3cnn(C(C)C)c3nc2C)c1,test_scaffolds
O=C(Cn1cnc2ccsc2c1=O)Nc1c(F)cccc1F,test_scaffolds
CNC(=O)COC(=O)C1Cc2ccccc2S1,test_scaffolds
O=C(Nc1ccccc1F)NC1CCSc2ccccc21,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccccc2S(C)(=O)=O)s1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccccc1Cl,test_scaffolds
Cc1ccccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccc(F)cc1,test_scaffolds
CS(=O)(=O)c1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)CCCNC(=O)c2ccsc2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1,test_scaffolds
COc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1ccc(Cl)cc1F,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1cccc(Cl)c1,test_scaffolds
CCc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccc(C(F)(F)F)cc1,test_scaffolds
CC(C)c1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
Cc1ccc(CNC(=O)c2cc3cnn(C(C)C)c3nc2C)cc1F,test_scaffolds
Cc1ccc(NC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1,test_scaffolds
Cc1cc(CNC(=O)Cc2csc(-c3ccccn3)n2)ccc1F,test_scaffolds
CCc1ccccc1NC(=O)Cn1cnc2ccsc2c1=O,test_scaffolds
O=C(Nc1ccc(F)cc1F)c1ccc(-n2cncn2)cc1,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1ccccc1F,test_scaffolds
Cc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1F,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1cc(F)cc(F)c1,test_scaffolds
Cc1ccccc1CNC(=O)c1cc2cnn(C(C)C)c2nc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
Cc1cc(CNC(=O)c2cnc3c(cnn3C(C)C)c2)ccc1F,test_scaffolds
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ncccn2)CC1,test_scaffolds
CCC(C)C(=O)Nc1nc(-c2ccc(NC(C)=O)cc2F)cs1,test_scaffolds
COc1ccccc1CC(=O)N(C)C1CCc2ccccc21,test_scaffolds
O=C(Nc1ccc(Br)cc1)c1ccc(-n2cncn2)cc1,test_scaffolds
O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(-n2cncn2)cc1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
O=C(NC1CC1)C1CCN(c2nc3ccccc3o2)CC1,test_scaffolds
COc1ccc2c(CN(C)CCOc3ccccc3)cc(=O)oc2c1,test_scaffolds
Cc1ccccc1CCNC(=O)COC(=O)c1cccnc1N,test_scaffolds
O=C(Nc1ccc(SC(F)F)cc1)c1ccc(-n2cncn2)cc1,test_scaffolds
Cc1ccc(CNC(=O)c2cc3cnn(C(C)C)c3nc2C)cc1,test_scaffolds
Cc1cccc(NC(=O)CCCNC(=O)c2ccsc2)c1,test_scaffolds
Cc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1C,test_scaffolds
Cc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1cccc(F)c1,test_scaffolds
Cc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1Cl,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CCCNC(=O)c1ccsc1,test_scaffolds
Cc1ccc(F)cc1NC(=O)CCCNC(=O)c1ccsc1,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1ccc(F)cc1F,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CCCNC(=O)c1ccsc1,test_scaffolds
Cc1cc(F)ccc1NC(=O)CCCNC(=O)c1ccsc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1,test_scaffolds
C=CCn1c(SCc2nc(C(C)C)no2)nc2sccc2c1=O,test_scaffolds
CCOC(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
Cc1nc2cc(NC(=O)COc3cccc(Cl)c3)ccc2o1,test_scaffolds
Cc1cc(CNC(=O)Cn2ccc(=O)[nH]c2=O)ccc1F,test_scaffolds
O=C(NCc1ccc(F)cc1)c1cccc(S(=O)(=O)NC2CC2)c1,test_scaffolds
COc1cccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)CCCNC(=O)c2ccsc2)c1,test_scaffolds
CSc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1,test_scaffolds
COCCOCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
CCC(C)NS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
CCCOc1cc(C)ccc1S(=O)(=O)N1CCCC1,test_scaffolds
CCc1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1,test_scaffolds
CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccoc3)cc2)CC1,test_scaffolds
CC(Sc1nnc(NC2CC2)s1)C(=O)NC(C)(C)C,test_scaffolds
O=C(Nc1ccc(Cl)cc1)NC1CCSc2ccccc21,test_scaffolds
COc1ccccc1NC(=O)NC1CCSc2ccc(Cl)cc21,test_scaffolds
COC(=O)c1ccc(C(=O)NCC2COc3ccccc3O2)s1,test_scaffolds
COc1ccc(CC(=O)NCc2cccc(C)c2)c(OC)c1OC,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)NCc1cccc(NC(=O)C2CC2)c1,test_scaffolds
Cc1ccc(CNC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)cc1,test_scaffolds
O=C(CSc1ncn[nH]1)NCc1ccc(-c2ccc(Cl)cc2)o1,test_scaffolds
NS(=O)(=O)c1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CCc1ccc2c(c1)OCCO2,test_scaffolds
Cc1cccc(NC(=O)NC2CCSc3ccccc32)c1,test_scaffolds
N#Cc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1C(F)(F)F,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3cc(C)ccc3C)CC2=O)c1,test_scaffolds
COc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1Cl,test_scaffolds
CSc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)c1ccc(-n2cncn2)cc1,test_scaffolds
Cc1csc(SC(C)C(=O)c2ccc3c(c2)NC(=O)CO3)n1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CCCNC(=O)c1ccsc1,test_scaffolds
COc1ccccc1C(C)NC(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
COC(=O)CNC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
COC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1Cl,test_scaffolds
CC(=O)Nc1cccc(C(=O)NCCOc2ccc3ccccc3c2)c1,test_scaffolds
Cc1ccc2c(Cl)cc(Cl)c(OCC(N)=O)c2n1,test_scaffolds
O=C(Cn1cnc2ccsc2c1=O)Nc1ccccc1Cl,test_scaffolds
O=C(Nc1ccccc1)NC1CCSc2ccc(F)cc21,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N2CCNC(=O)C2)c1C,test_scaffolds
O=C(Nc1cccc(Cl)c1)NC1CCSc2ccc(F)cc21,test_scaffolds
O=C(Nc1ccc(F)cc1)NC1CCSc2ccc(F)cc21,test_scaffolds
O=C(Nc1nnc(-c2ccccc2)s1)c1cnn(-c2ccccc2)n1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2cnc(C)cn2)c1,test_scaffolds
CN(Cc1ccc(C(N)=O)cc1)C(=O)Cc1ccccc1,test_scaffolds
N#Cc1ccc(NC(=O)Cn2cnc3ccsc3c2=O)cc1,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1cnc2c(cnn2C(C)C)c1,test_scaffolds
Nc1nccnc1C(=O)NCCc1ccccc1F,test_scaffolds
C=CCn1c(SCc2nc(CC)no2)nc2sccc2c1=O,test_scaffolds
C=CCn1c(SCc2nc(CCC)no2)nc2sccc2c1=O,test_scaffolds
CN(C(=O)c1cccc2ncccc12)c1ccccc1,test_scaffolds
NC(=O)c1cccc(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)NC1CCSc2ccc(F)cc21,test_scaffolds
CN(CC1CCCCC1)S(=O)(=O)c1cccc(S(N)(=O)=O)c1,test_scaffolds
COc1ccc(OC)c2c1CN(c1ncccn1)CC2O,test_scaffolds
O=C(NCc1nnc2ccccn12)c1ccc(-c2ccccc2)cc1,test_scaffolds
COc1ccccc1NC(=O)CCc1c(C)nc2cc(C)nn2c1C,test_scaffolds
Nc1nccnc1C(=O)NCCc1ccc(F)cc1,test_scaffolds
COc1ccc(OC)c2c1CN(c1nc(C)cc(C)n1)CC2O,test_scaffolds
COc1cccc(NC(=O)C2CCCN(C(=O)c3cccs3)C2)c1,test_scaffolds
CCS(=O)(=O)N1CCC(NC(=O)C2CCCC2)CC1,test_scaffolds
Cc1cccc(NC(=O)NC2CCSc3ccc(F)cc32)c1,test_scaffolds
CC(=O)c1ccc(C(=O)NCCc2nnc3ccccn23)s1,test_scaffolds
COc1ccc(CCNC(=O)C2(c3ccccc3)CC2)cc1,test_scaffolds
O=C(Nc1nncs1)c1ccc(OCC2CCCO2)cc1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(F)c(F)c1,test_scaffolds
COc1ccc(C(NC(=O)CSc2nnnn2C)C(C)C)cc1,test_scaffolds
COc1cc(C)c(NC(=O)c2cnn3cccnc23)cc1OC,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3cccc(OC)c3)C2)cc1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3ccc(C)cc3)CC2=O)c1,test_scaffolds
CN(CCOc1ccccc1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CCOc1ccc(NC(=O)CC)cc1S(=O)(=O)N1CCCC1,test_scaffolds
O=C(c1ccc(=O)[nH]c1)N1CCN(c2nccs2)CC1,test_scaffolds
COC(=O)CNC(=O)c1cccnc1Sc1ccc(C)c(C)c1,test_scaffolds
O=C(Nc1cccc(F)c1)c1cccnc1-n1cncn1,test_scaffolds
CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21,test_scaffolds
CC(C)C(=O)Nc1ccc(CNC(=O)NCc2ccccc2)cc1,test_scaffolds
CSc1cccc(NC(=O)c2c(C)noc2C(C)C)c1,test_scaffolds
Cc1csc(SCc2nc3ccc(Cl)cc3c(=O)[nH]2)n1,test_scaffolds
Cc1cccc2c(=O)n(CC(=O)NCc3ccc(F)cc3)cnc12,test_scaffolds
CCc1ccccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CCCCSc1cc(C(N)=O)c2ccccc2n1,test_scaffolds
Cc1ccc(O)c(C(=O)NCc2ccccc2CN2CCOCC2)c1,test_scaffolds
Cc1ccc(CNC(=O)Cn2cnc3c(C)cccc3c2=O)cc1,test_scaffolds
Cc1cc(NC(=O)Cn2cnc(C#N)n2)n(-c2ccc(F)cc2)n1,test_scaffolds
COc1ccc(CNC(=O)Cn2cnc3c(C)cccc3c2=O)cc1,test_scaffolds
CSc1ccc(Cl)c(C(=O)NCC2COc3ccccc3O2)c1,test_scaffolds
Cc1csc(SC(C)c2nc(N)nc(N(C)C)n2)n1,test_scaffolds
CCOC(=O)N1CCN(Cc2cccc(C#N)c2)CC1,test_scaffolds
CCc1nc(COC(=O)c2ccc3c(c2)CCC(=O)N3)cs1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(C)c(F)c1,test_scaffolds
CN1CCCc2cc(CCNS(=O)(=O)c3cccs3)ccc21,test_scaffolds
Cc1ccc(C)c(Sc2ncccc2C(=O)N2CCNC(=O)C2)c1,test_scaffolds
O=C(Cc1ccccc1)N1CCN(c2ccc(-n3cccn3)nn2)CC1,test_scaffolds
O=C(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)c1ccco1,test_scaffolds
CC(OC(=O)c1cccnc1N)C(=O)Nc1ccc2ccccc2c1,test_scaffolds
CC(c1cc2ccccc2o1)N(C)c1ccc2nnnn2n1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCn3cccc3C2C)c(Cl)c1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N(C)CC(=O)NC(C)(C)C)cc2c1,test_scaffolds
COc1ccc(-c2nc(NC(=O)c3ccc[nH]c3=O)sc2C)cc1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1ccc(F)c(F)c1,test_scaffolds
CCCC(=O)Nc1ccc(OCC)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cn1,test_scaffolds
N#Cc1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1,test_scaffolds
COc1ccc(CC(=O)NCc2cccc(NC(=O)C(C)C)c2)cc1,test_scaffolds
COc1cccc(CC(=O)NCc2cccc(C)c2)c1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(C3CC3)s2)sc1C,test_scaffolds
CC1CCCCN1C(=O)c1ccc(NC(=O)c2cccs2)cc1,test_scaffolds
N#Cc1cccc(C(=O)N2CCCc3ccccc32)c1,test_scaffolds
O=C1COc2cc(C(=O)NCCCC3CCCC3)ccc2N1,test_scaffolds
COCC(C)NC(=O)c1cc(C)nc2ccc(C)cc12,test_scaffolds
CCc1ccccc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
CSc1ccc(N2CC(C(=O)NCC3CCCCC3)CC2=O)cc1,test_scaffolds
CCc1cccc(N2CC(C(=O)Nc3cccc(C#N)c3)CC2=O)c1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc2c(c1)OC(F)(F)O2,test_scaffolds
COc1cc(C(=O)NC(C2CC2)C2CC2)ccc1C,test_scaffolds
Cc1ccc(CCC(=O)NCc2ccc(Cn3cncn3)cc2)c(C)c1,test_scaffolds
O=C(Cc1csc(-c2ccsc2)n1)N1CCc2sccc2C1,test_scaffolds
CCCNC(=O)CNC(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
O=C(Cc1cccs1)Nc1ccccc1N1CCCC1=O,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CC(C)(C)CC(=O)NCCc1cccc2cccnc12,test_scaffolds
CN(Cc1ccccc1)C(=O)CCc1ccc2c(c1)OCO2,test_scaffolds
CCc1cccc(N2CC(C(=O)Nc3ccc(F)cc3F)CC2=O)c1,test_scaffolds
O=C(CN(c1cccc(F)c1)S(=O)(=O)c1ccccc1)NC1CC1,test_scaffolds
COc1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1OC,test_scaffolds
O=C(c1ccc(=O)[nH]c1)N1CC=C(c2ccccc2)CC1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1cnn2cccnc12,test_scaffolds
N#Cc1ccc(OCC(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
CC(C)n1ncc2c(C(=O)N3CCOCC3)cc(-c3ccco3)nc21,test_scaffolds
CS(=O)(=O)NCCc1ccc(C(=O)Cn2cnnc2C#N)cc1,test_scaffolds
O=C1CC(C(=O)N2CCC2)CN1Cc1ccccc1,test_scaffolds
CCc1cccc(N2CC(C(=O)Nc3ccccc3OC)CC2=O)c1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
COCc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
COc1cccc(N2CC(C(=O)NCC3CCCCC3)CC2=O)c1,test_scaffolds
O=C1CN(C(=O)c2cccnc2Sc2ccccc2)CCN1,test_scaffolds
O=C(CNC(=O)c1ccc2c(c1)OCO2)NCCc1ccccc1,test_scaffolds
O=S(=O)(c1ccc(F)cc1)N1CCN(c2nccs2)CC1,test_scaffolds
CC1CCC(NC(=O)CCC(=O)c2ccc(F)cc2)CC1,test_scaffolds
Cc1cccc2c(=O)n(CC(=O)NCc3ccccc3F)cnc12,test_scaffolds
CC1CC1C(=O)Nc1ccccc1C(=O)NC1CCCC1,test_scaffolds
COc1ccccc1-n1nnnc1SCC(=O)NC1CC1,test_scaffolds
O=C(NC1CCSc2ccccc21)c1ccoc1,test_scaffolds
O=C(NC1CCSc2ccc(F)cc21)c1ccoc1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2cccc(Cl)c2)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2ccc(C)cc2C)c1,test_scaffolds
CC(C(=O)N1CCCCCC1)n1c(=O)oc2ccccc21,test_scaffolds
O=C(c1ccccc1)N1CCN(C(=O)C2CCCC2)CC1,test_scaffolds
O=C(Nn1cnc2ccccc2c1=O)C1CCCC1,test_scaffolds
COc1ccc(C(C)NC(=O)C2CC2C)cc1F,test_scaffolds
Cc1cnc(NC(=O)c2occc2-c2ccccc2)s1,test_scaffolds
CCc1cccc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)c1,test_scaffolds
Cc1nn(C)c2ncc(C(=O)NCc3ccc(F)cc3)cc12,test_scaffolds
N#Cc1cccc(COC(=O)c2ccc(CN3CCCC3=O)cc2)c1,test_scaffolds
CC1CCC(N(C)C(=O)c2cccc(-n3cnnn3)c2)CC1,test_scaffolds
COc1ccc(-n2nnnc2SCC2CCCO2)cc1,test_scaffolds
Cc1nc(C)c(CCC(=O)N2CCc3ccccc32)c(=O)[nH]1,test_scaffolds
Cc1ccc(-n2nc(C)c(NC(=O)C3CCC3)c2C)cc1,test_scaffolds
Cc1cc(Cl)ccc1OCCCC(=O)Nc1c(C#N)cnn1C,test_scaffolds
CCn1c(CCCNC(=O)Cc2ccccc2)nc2ccccc21,test_scaffolds
CCOC(=O)C1=C(CN2CCCc3ccccc32)NC(=O)NC1C,test_scaffolds
NC(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
COc1cccc(NC(=O)NCCOc2ccccc2)c1,test_scaffolds
COc1cccc(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2cccc(Cl)c2Cl)CC1,test_scaffolds
O=C(NC1CCCC1)c1cc(C2CC2)nn1-c1ccccc1,test_scaffolds
COc1ccc2oc(C(=O)OCC(=O)NC3CC3)c(C)c2c1,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2Cl)CC(C)O1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(Cl)cc2)CC(C)O1,test_scaffolds
Cc1nc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2s1,test_scaffolds
CCOC(=O)C1=C(CN(C)Cc2ccc(F)cc2)NC(=O)NC1C,test_scaffolds
CNS(=O)(=O)c1ccc(NC(=O)CCOc2cccc(C)c2)cc1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2ccc(Cl)cc2)cc1OC,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2ccc(C(F)(F)F)cc2)CC1,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCOc2cccc(C)c2)cc1,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2SCC#N)CC(C)O1,test_scaffolds
COc1ccc(CCNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1OC,test_scaffolds
Cc1nnc(Sc2ccc3nnc(C(F)(F)F)n3n2)s1,test_scaffolds
Cc1csc(Sc2ccc3nnc(C(F)(F)F)n3n2)n1,test_scaffolds
CCc1sc(C(=O)OCC(=O)NCc2cccs2)cc1C,test_scaffolds
COc1cc(C)c(S(=O)(=O)N2CCN=C2c2ccccc2)cc1C,test_scaffolds
COc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)ccc1F,test_scaffolds
COc1ccc(-c2cc(-c3cc(OC)ccc3O)[nH]n2)cc1,test_scaffolds
O=C(CSc1nc(-c2ccncc2)n[nH]1)Nc1ccccc1,test_scaffolds
O=C(Nc1cccc(NC(=O)c2nc[nH]n2)c1)c1cccc(Cl)c1,test_scaffolds
O=C(CSc1ncnc2nc[nH]c12)NCCc1ccccc1,test_scaffolds
Cc1ccnc2nc(C(=O)Nc3nc(-c4ccccn4)cs3)nn12,test_scaffolds
Cc1nc(NCCc2ccccc2)sc1C(=O)NCc1ccco1,test_scaffolds
COc1ccc(CCNc2nc(C)cc(=O)[nH]2)cc1OC,test_scaffolds
CCCc1cc(=O)[nH]c(NCCc2ccccc2)n1,test_scaffolds
CC1CN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CC(C)O1,test_scaffolds
CC(=O)c1ccc(NC(=O)C(C)N2CC(C)OC(C)C2)cc1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
O=C(Nc1ccc2c(c1)nc1n2CCOC1)c1ccco1,test_scaffolds
COc1ccc2c(C(=O)CN3CC(C)OC(C)C3)c[nH]c2c1,test_scaffolds
C=CCNc1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2,test_scaffolds
CCN1CCc2c(C#N)c(N3CCOCC3)nc(NCCO)c2C1,test_scaffolds
CNS(=NS(=O)(=O)c1ccccc1)c1ccc(C)cc1,test_scaffolds
CN1CCc2c(C#N)c(N3CCCCC3)nc(N3CCOCC3)c2C1,test_scaffolds
Cc1ccc2nc(CSc3nc(C)ccc3C#N)[nH]c2c1,test_scaffolds
O=C(Cn1ccsc1=NC(=O)c1ccco1)c1ccccc1,test_scaffolds
COc1ccc(-c2cc(-c3ccccc3O)n[nH]2)cc1,test_scaffolds
CC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
CC12CC3CC(C)(C1)CC(C(=O)N1CCCC1)(C3)C2,test_scaffolds
O=C(c1cc(-c2ccccc2O)on1)N1CCc2ccccc2C1,test_scaffolds
Cc1ccc(O)c(-c2cc(C(=O)NCc3ccccc3)[nH]n2)c1,test_scaffolds
COc1ccc(C2CC(c3cccs3)Nc3nnnn32)cc1,test_scaffolds
c1ccc(C2CC(c3cccs3)Nc3nnnn32)cc1,test_scaffolds
COc1ccc(C=Cc2n[nH]c(-c3ccccc3O)n2)cc1OC,test_scaffolds
c1ccc(C2CC(c3cccs3)n3nnnc3N2)cc1,test_scaffolds
O=C(Nc1cccc(F)c1)C1CC(O)=Nc2nc3ccccc3n21,test_scaffolds
Cc1cc2n(n1)C(c1ccc(O)cc1)Nc1ccccc1-2,test_scaffolds
COc1ccc(O)c(-c2cc(-c3cccs3)[nH]n2)c1,test_scaffolds
CCN(CC)C(=O)C1=C(C)Nc2nnnn2C1c1cccnc1,test_scaffolds
Cc1ccccc1C1CC(c2cccs2)Nc2nnnn21,test_scaffolds
CCOC(=O)C1=C(C)Nc2nnnn2C1c1c[nH]c2ccccc12,test_scaffolds
CCN(CC)C(=O)C1=C(C)Nc2ncnn2C1c1cccnc1,test_scaffolds
CCOC(=O)C1=C(C)Nc2nnnn2C1c1cccnc1,test_scaffolds
COC(=O)C1=C(C)Nc2nnnn2C1c1cccnc1,test_scaffolds
CCOC(=O)C1=C(C)Nc2ncnn2C1c1cccnc1,test_scaffolds
COc1ccc(-c2ccnc(-c3ccc(O)cc3)n2)cc1,test_scaffolds
Oc1ccc(-c2nccc(-c3ccc(F)cc3)n2)cc1,test_scaffolds
COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)[nH]n2)c(O)c1,test_scaffolds
COc1ccc(-c2cc(-c3ccccc3)[nH]n2)c(O)c1,test_scaffolds
O=C(CSc1nnc(-c2ccc(O)cc2)o1)N1CCOCC1,test_scaffolds
CCNc1nc(N)nc(-c2cc(Cl)ccc2O)n1,test_scaffolds
COc1ccc(-c2[nH]ncc2-c2cnn(-c3ccccc3)c2)c(O)c1,test_scaffolds
O=C(Nc1nccs1)C1CC2CCCC(C1)C2=O,test_scaffolds
Cc1cc(C)c2c(=O)[nH]c(SCC(=O)N3CCCCC3)nc2n1,test_scaffolds
COc1ccc(-c2cc(-c3cc(F)ccc3O)n[nH]2)cc1OC,test_scaffolds
CC1CN(CC(=O)Nc2cccc(Br)c2)CC(C)O1,test_scaffolds
COc1ccc(-c2cc(-c3ccccc3O)n[nH]2)cc1OC,test_scaffolds
NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2,test_scaffolds
CC1=C(C(=O)OC(C)C)C(c2cccnc2)n2ncnc2N1,test_scaffolds
Cc1cc(C)c2c(c1)-c1cc(C)nn1C(c1cccnc1)N2,test_scaffolds
CC1(Br)C2CCCC1C2S(=O)(=O)c1ccccc1,test_scaffolds
CSc1ccccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
Cc1ccc2nc(SCC(=O)c3cc(C)n(C)c3C)[nH]c2c1,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1ccccc1Cl)CC(=O)N2,test_scaffolds
COC(=O)c1ccc(CNC(=O)c2cc3c(s2)CCC3)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCc1ccc(F)cc1,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1ccc(F)cc1)CC(=O)N2,test_scaffolds
COc1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1Cl,test_scaffolds
CCOc1ncccc1C(=O)N=c1sccn1C,test_scaffolds
CCOC(=O)c1oc2ccccc2c1CN1CC(C)OC(C)C1,test_scaffolds
CSc1nc(C)c(CCOCc2ccccc2)c(=O)[nH]1,test_scaffolds
Cc1noc(C)c1Cn1ncc(Cl)c(Cl)c1=O,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NCc1ccccc1,test_scaffolds
CCC(C)c1ccccc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCc3ccccc32)c1C,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)COc2cccc(F)c2)c1C,test_scaffolds
COC(=O)c1ccc(OC(=O)c2ccccc2S(C)(=O)=O)cc1,test_scaffolds
O=C(CSc1nc(-c2ccncc2)n[nH]1)Nc1ccccc1F,test_scaffolds
CC1CN(Cc2nc3ccccc3c(=O)[nH]2)CC(C)O1,test_scaffolds
Cn1ccsc1=NS(=O)(=O)c1ccc(F)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N=c2sccn2C)cc1,test_scaffolds
Cc1cc(=O)[nH]c(CN2CCC(c3ccccc3)CC2)n1,test_scaffolds
C=CCn1c(Oc2cccc(C)c2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
CC1CN(Cc2cc(=O)[nH]c(C3CC3)n2)CC(C)O1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(Br)cc2)CC(C)O1,test_scaffolds
CCn1nnnc1SCC(=O)Nc1nc(C)c(C(=O)OC)s1,test_scaffolds
Cc1ccc(NC(=O)CSc2nc(-c3ccco3)n[nH]2)c(C)c1,test_scaffolds
C=C1C(C(=O)N2CCN(C)CC2)C1C(=O)N1CCN(C)CC1,test_scaffolds
Cc1nc(NC(=O)C2CC3CCCC(C2)C3=O)sc1C,test_scaffolds
COc1ccc(NC(=O)CSc2nc(-c3ccco3)n[nH]2)cc1,test_scaffolds
Cc1ccc(C(C)C)c(OCC(O)CN2CC(C)OC(C)C2)c1,test_scaffolds
O=C(CSc1ccccn1)Nc1ncc(C(F)(F)F)cc1Cl,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(C#N)cc2)CC(C)O1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)C(C)N1CC(C)OC(C)C1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccc(OC(F)(F)F)cc1,test_scaffolds
CC(=O)Oc1ccc2cc(-c3cccnc3)c(=O)oc2c1,test_scaffolds
Cc1ccnc(NC(=O)CCCCC(=O)Nc2cc(C)ccn2)c1,test_scaffolds
O=C1CCC=C2Nc3ncnn3C(c3ccccn3)C12,test_scaffolds
COc1ccccc1-c1noc(CCC(=O)NCc2cccnc2)n1,test_scaffolds
CCOC(=O)c1oc2nc(CC(C)C)c3c(c2c1N)CCC3,test_scaffolds
O=C(c1ccccc1)N1C=CN(C(=O)c2ccccc2)C1c1ncc[nH]1,test_scaffolds
CCn1c(C)nc2ncn(-c3ccccc3)c2c1=O,test_scaffolds
CCCn1c(C)nc2ncn(-c3ccccc3)c2c1=O,test_scaffolds
Cc1nc2ncn(-c3ccccc3)c2c(=O)n1CC(C)C,test_scaffolds
CCC(C)n1c(C)nc2ncn(-c3ccccc3)c2c1=O,test_scaffolds
COC(=O)c1cc(NC(=O)Oc2ccccn2)cc(C(=O)OC)c1,test_scaffolds
O=c1oc2ccc(Br)cc2cc1-c1ccncc1,test_scaffolds
Nc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,test_scaffolds
CCC(C)Cn1cnc2c(SCc3ccccn3)nc(N)nc21,test_scaffolds
c1cnc2c3ccncc3c3nc(-c4ccncc4)[nH]c3c2c1,test_scaffolds
Cc1nc2cc(C(F)(F)F)cc(N)c2n1-c1ccccc1,test_scaffolds
Cn1c(=O)c2c(nc(CNC(=O)c3ccc(N)cc3)n2C)n(C)c1=O,test_scaffolds
COc1ccc2ncc(COC(C)=O)c(COC(C)=O)c2c1,test_scaffolds
Nc1nc(-c2ccncc2)cc(-c2cc(-c3ccncc3)nc(N)n2)n1,test_scaffolds
Nc1nc(-c2ccccn2)cc(-c2cc(-c3ccccn3)nc(N)n2)n1,test_scaffolds
CC(=O)c1nc2ccccc2n1CC(=O)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(C(=O)Cn2c(C(C)=O)nc3ccccc32)cc1,test_scaffolds
CC(=O)c1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
CC(=O)c1nc2ccccc2n1C(C)C(=O)c1ccccc1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1ccccc1Br,test_scaffolds
Oc1cc(Br)cc2cc(Br)cnc12,test_scaffolds
Cc1cc(C)n(CCCC(=O)N2CCc3ncc(Cl)cc3C2)n1,test_scaffolds
Cc1cc(N2CCOCC2)nc(C2CCN(C(=O)C3CC3)CC2)n1,test_scaffolds
Cc1cc(C(=O)N2CCc3nc(-c4cnccn4)nc(O)c3C2)on1,test_scaffolds
Cc1cc(-c2cc(=O)n(Cc3ccccc3)nc2-c2ccco2)on1,test_scaffolds
Cc1cc(-c2cc(O)nnc2C2CCN(C(=O)C3CCC3)CC2)on1,test_scaffolds
Cc1cc(-c2cnc(NCC3CCCO3)nc2-c2ccoc2)on1,test_scaffolds
Cc1cc2ncc3c(n2n1)CC1CCC3N1C(=O)C1CCOCC1,test_scaffolds
Cc1cc2ncc3c(n2n1)CC1CCC3N1C(=O)c1cn(C)nc1C,test_scaffolds
Cc1cc2ncc3c(n2n1)CC1CCC3N1C(=O)c1cnccn1,test_scaffolds
Cc1ccc(C2(O)CC3CCC(C2)N3c2ncnc3[nH]cnc23)cc1,test_scaffolds
O=C(CC1C(=O)CC(c2ccccc2)CC1=O)c1ccccc1,test_scaffolds
Cc1nc(C2CCCN(C(=O)C3CCCO3)C2)c2cccnc2n1,test_scaffolds
Cc1nc(C)n(CC(=O)N2CCc3ncc(Cl)cc3C2)n1,test_scaffolds
Cc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1C,test_scaffolds
COc1cc(CC(=O)Nc2nc3ccccc3[nH]2)cc(OC)c1OC,test_scaffolds
Cc1nc2c3ccccc3nc(SCC(=O)NC3CCCC3)n2n1,test_scaffolds
CC(=O)Oc1cc(OC(C)=O)c2cc(-c3cccnc3)c(=O)oc2c1,test_scaffolds
O=C(CSc1ncc(-c2ccccc2)[nH]1)NCc1ccccc1,test_scaffolds
O=C(Nc1ccncc1)Nc1ccc2ccccc2c1,test_scaffolds
OC1(c2ccc(F)cc2)CC2CCC(C1)N2c1ncnc2[nH]cnc12,test_scaffolds
O=C(CCn1cnnn1)N1C2CCC1CC(c1ccc(F)cc1)C2,test_scaffolds
O=C(Cc1cccs1)N1CCC(O)(c2cccnc2)CC1,test_scaffolds
O=C(C1CC1)N1CCC(c2noc(-c3ccc(O)nc3)n2)CC1,test_scaffolds
O=C(NC1CCCc2nc(-c3ccncc3)ncc21)c1cccs1,test_scaffolds
OC1CCCN(c2ncc(-c3cccs3)c(-c3nccs3)n2)C1,test_scaffolds
OC1(c2ccccc2)CC2CCC(C1)N2c1ncnc2[nH]cnc12,test_scaffolds
Nc1nc2c(c(=O)n1CC(=O)NCCc1ccccc1)CCCC2,test_scaffolds
O=C(c1cc(F)cc(F)c1)N1CCC(c2ccccc2)C(O)C1,test_scaffolds
O=C1CC2(CCC3C(C(=O)NCc4cccnc4)C32)Oc2ccccc21,test_scaffolds
O=C(C1CC1)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1,test_scaffolds
O=C(c1cscn1)N1CCC(n2c(=O)oc3ccccc32)CC1,test_scaffolds
O=C(c1cscn1)N1CCc2nc(-c3cnccn3)nc(O)c2C1,test_scaffolds
O=C(C1CCOCC1)N1CCC(O)(Cn2ccc3ccncc32)CC1,test_scaffolds
c1cc(CNc2ncc(-c3cnccn3)c(-c3ccoc3)n2)ccn1,test_scaffolds
Nc1cc(Cl)cc2cc(Br)cnc12,test_scaffolds
CSc1ccc(NC(=O)Oc2ccccn2)cc1,test_scaffolds
Cc1nccn1CC1(c2ccc(Cl)cc2)OCCO1,test_scaffolds
CC(=Cc1ccccc1)c1nnc2[nH]c(=O)n(C)c(=O)c2n1,test_scaffolds
Cc1nc2nc(CN3CCOCC3)n(C)c2nc1C,test_scaffolds
CSc1cc(=O)n2c3ccccc3c3ccnc1c32,test_scaffolds
CC(=O)OCc1ccnc2ccc(OC(C)=O)cc12,test_scaffolds
COc1ccc2c(C)c(-c3cccnc3)c(=O)oc2c1,test_scaffolds
O=C(CSc1nc2ccccc2[nH]1)NCc1cccs1,test_scaffolds
CCN(Cc1ccccc1)C(=O)CSc1nc2ccccc2[nH]1,test_scaffolds
CCOc1ccc2nc(SCC(=O)NCc3cccs3)[nH]c2c1,test_scaffolds
COc1cc(OC)c(C(=O)Nc2nc3ccccc3[nH]2)cc1OC,test_scaffolds
CCc1c(C)nc2ccc(OC)cc2c1SCCC#N,test_scaffolds
Cn1c(=O)c2[nH]c(SC3CCCCC3)nc2n(C)c1=O,test_scaffolds
Nc1nc(N)c2cc(NCc3ccc(Cl)c(Cl)c3)ccc2n1,test_scaffolds
Cc1c(C(=O)OCC(=O)N2CCc3ccccc32)cnn1C,test_scaffolds
Cc1c(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cnn1C,test_scaffolds
Cc1ccc(C)c(OCC(O)CN2CC(C)OC(C)C2)c1,test_scaffolds
O=c1cc(-c2ccccc2)nc(N2CCOCC2)[nH]1,test_scaffolds
CC1CN(CC(O)COc2ccc(Cl)cc2)CC(C)O1,test_scaffolds
Cc1cc(C)cc(OCC(O)CN2CC(C)OC(C)C2)c1,test_scaffolds
Cc1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1C,test_scaffolds
Cc1cccc(C)c1OCC(O)CN1CC(C)OC(C)C1,test_scaffolds
CCCCS(=O)(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
O=C(Nc1ccc2[nH]ncc2c1)c1cc2ccccc2oc1=O,test_scaffolds
COc1ccc(CCNC(=O)Nc2cccc(SC)c2)cc1OC,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2C(N)=O)CC(C)O1,test_scaffolds
O=C(Nc1ccc2[nH]ncc2c1)c1cc2cc(Cl)ccc2oc1=O,test_scaffolds
COc1cccc2cc(C(=O)Nc3ccc4[nH]ncc4c3)c(=O)oc12,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccc(C)c(F)c2)cc1OC,test_scaffolds
COc1ccc(OC)c(NC(=O)CN2CC(C)OC(C)C2)c1,test_scaffolds
COc1ccc(NC(=O)CN2CC(C)OC(C)C2)c(OC)c1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
Cc1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1C,test_scaffolds
Cc1ccc(NC(=O)NC(C)C2CCCO2)cc1F,test_scaffolds
O=C(Nc1cc(C(F)(F)F)ccc1Cl)NC1CC1,test_scaffolds
Cc1ccc(NC(=O)NCC2CCCO2)cc1F,test_scaffolds
CCc1cccc(CC)c1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
COc1cc(NC(=O)CN2CC(C)OC(C)C2)c(OC)cc1Cl,test_scaffolds
CC1CN(CC(=O)Nc2ccc(F)cc2F)CC(C)O1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(Br)cc2)CC(C)O1,test_scaffolds
CC1CN(CC(=O)Nc2nnc(C3CCCCC3)s2)CC(C)O1,test_scaffolds
CCOc1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
CC(=O)N1CCC(C(=O)N2CCCc3cc(C)ccc32)CC1,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)CC1,test_scaffolds
CCc1ccccc1NC(=O)N1CCN(c2ncccn2)CC1,test_scaffolds
O=C(c1ccco1)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1,test_scaffolds
CC(NS(=O)(=O)c1cccc2nonc12)C1CCCO1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1,test_scaffolds
CCOc1ccccc1NC(=O)CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
COc1cccc(NC(=O)CN2CCN(S(C)(=O)=O)CC2)c1,test_scaffolds
CS(=O)(=O)N1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1,test_scaffolds
CCc1ccccc1NC(=O)CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
Cc1cccc(NC(=O)CN2CCN(S(C)(=O)=O)CC2)c1C,test_scaffolds
Cc1cccc(C)c1NC(=O)CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
CS(=O)(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
CCOc1ccc(NC(=O)CN2CCN(S(C)(=O)=O)CC2)cc1,test_scaffolds
CS(=O)(=O)N1CCN(CC(=O)Nc2ccc(F)c(Cl)c2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(CC(=O)Nc2ccc(F)cc2F)CC1,test_scaffolds
COc1ccccc1NC(=O)CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
COc1ccc(NC(=O)CN2CCN(S(C)(=O)=O)CC2)cc1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(S(C)(=O)=O)CC2)cc1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(S(C)(=O)=O)CC2)cc1C,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
Cc1cc(C)cc(NC(=O)CN2CCN(S(C)(=O)=O)CC2)c1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)Nc1ccc2[nH]ncc2c1,test_scaffolds
O=C(COc1ccc(F)cc1F)NCc1cccs1,test_scaffolds
CCOc1ccc2ccccc2c1C(=O)N1CCCC1,test_scaffolds
CCCCS(=O)(=O)N1CCN(C2CCCC2)CC1,test_scaffolds
O=C(CN1CCN(c2ccccc2)CC1)N1CCC2(CC1)OCCO2,test_scaffolds
CCNC(=O)N1CCN(Cc2cc(Cl)ccc2OC)CC1,test_scaffolds
CCCNC(=O)N1CCN(Cc2cc(Cl)ccc2OC)CC1,test_scaffolds
CC(C)(C)NC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CCCNC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
O=C(CN1CCN(c2ccccc2)CC1)Nc1cccc2nonc12,test_scaffolds
CC1CCC(NC(=O)Nc2ccc(F)cc2F)CC1,test_scaffolds
O=C(COc1ccc(Br)cc1Cl)Nc1nncs1,test_scaffolds
Cc1ccc(Cl)c(OC(C)C(=O)Nc2nncs2)c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(C)ccc1F,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(F)ccc1C,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccccc1Br,test_scaffolds
CCc1noc(C)c1C(=O)Nc1c(F)cc(F)cc1Br,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccccc1Br,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(Br)cc1F,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccccc1Cl,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(Br)c(Cl)c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(Cl)ccc1C,test_scaffolds
CCc1cc(Br)ccc1NC(=O)c1c(C)noc1C,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cccc(Cl)c1C,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(Br)c(C)c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(Br)cc1C,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(C)cc1Br,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccccc1C(F)(F)F,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
Cc1cc(OC(C)C(=O)N2CCC3(CC2)OCCO3)ccc1Cl,test_scaffolds
Cc1cc(Cl)ccc1OCC(=O)N1CCC2(CC1)OCCO2,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cccc(OC)c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(OC)c(OC)c(OC)c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(OC)cc1,test_scaffolds
COc1cc(NC(=O)c2c(C)noc2C)c(OC)cc1Cl,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,test_scaffolds
CCOc1ccccc1NC(=O)c1c(CC)noc1C,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(OC)cc1C,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccccc1C(F)(F)F,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(OC)c(OC)c1,test_scaffolds
COc1ccc(NC(=O)c2c(C)noc2C)c(C)c1,test_scaffolds
Cc1cc(C(=O)N2CCOCC2)sc1-c1ccccc1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(c2)CCC3)c(C)o1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(C)cc1C,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(C)ccc1C,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(OC)cc(OC)c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccccc1C(C)C,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cccc(C)c1C,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(C)cc(C)c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1c(C)cccc1C,test_scaffolds
CCc1cccc(C)c1NC(=O)c1c(CC)noc1C,test_scaffolds
CCc1noc(C)c1C(=O)Nc1c(C)cccc1C(C)C,test_scaffolds
CCc1cccc(CC)c1NC(=O)c1c(CC)noc1C,test_scaffolds
CCc1noc(C)c1C(=O)Nc1c(C)cc(C)cc1C,test_scaffolds
CCc1sc(C(=O)Nc2cc(C)on2)cc1Br,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(F)ccc1F,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccccc1SC,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cccc(NC(C)=O)c1,test_scaffolds
O=C(NCCCN1CCOCC1)c1cc(F)c(F)cc1Cl,test_scaffolds
CCOc1ccc2ccccc2c1C(=O)NCCCN1CCOCC1,test_scaffolds
O=C(Cc1ccc(Cl)c(Cl)c1)NCCN1CCOCC1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccccc1C(N)=O,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)c2c(C)noc2C)cc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(N(C)C(C)=O)cc1,test_scaffolds
CCCc1cc(C(N)=O)c(NC(=O)c2csc(CC)c2)s1,test_scaffolds
Cc1ccc(C(=O)Nc2sc(Cc3ccccc3)cc2C(N)=O)o1,test_scaffolds
Cc1cc(C(=O)Nc2sc(C)c(C)c2C(N)=O)cs1,test_scaffolds
NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1ccncc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(NC(C)=O)cc1,test_scaffolds
Cc1sc(NC(=O)c2csc3ccccc23)c(C(N)=O)c1C,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccccc1C(=O)OC,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(C(=O)OC(C)C)cc1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2c(CC)noc2C)cc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
CCOC(=O)c1cccc(NC(=O)c2c(CC)noc2C)c1,test_scaffolds
Cc1cc(NC(=O)c2cc(Br)cs2)no1,test_scaffolds
O=C(NCc1ccccc1Br)C1CC1,test_scaffolds
O=C(Cc1ccccc1)NCc1ccccc1Br,test_scaffolds
Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)s1,test_scaffolds
Cc1ccc(-c2c(C)sc(NC(=O)C3CCCO3)c2C#N)cc1,test_scaffolds
Cc1ccc(-c2c(C)sc(NC(=O)C3CCCO3)c2C(N)=O)cc1,test_scaffolds
CCOc1ccc(CC(=O)NCc2ccc(OC)cc2)cc1,test_scaffolds
CCCc1cc(C(=O)NCc2ccc3c(c2)OCO3)cs1,test_scaffolds
Cc1sc(NC(=O)C2CCCO2)c(C(N)=O)c1-c1ccc(F)cc1,test_scaffolds
CCCc1sc(C(=O)N2CCOCC2)cc1Br,test_scaffolds
Cc1sc(NC(=O)C2CCCO2)c(C#N)c1-c1ccc(F)cc1,test_scaffolds
COc1ccc(-c2c(C)sc(NC(=O)C3CCCO3)c2C#N)cc1,test_scaffolds
Cc1sc(NC(=O)C2CCCO2)c(C#N)c1-c1ccccc1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)C3CCCO3)c2C(N)=O)cc1C,test_scaffolds
Cc1scc(C(=O)NCc2cccs2)c1C,test_scaffolds
Cc1cc(C(=O)NC(C)c2ccc3c(c2)OCO3)c(C)o1,test_scaffolds
Cc1scc(C(=O)NC(C)c2ccc3c(c2)OCO3)c1C,test_scaffolds
O=C(NCCCN1CCOCC1)c1c(F)cccc1Cl,test_scaffolds
CCOC(=O)Nc1sc(C)c(CC)c1C(=O)NC1CC1,test_scaffolds
Cc1cnc(NC(=O)CCCc2ccccc2)s1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(C(=O)NCc3ccccc3)c2)no1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1cc(F)c(F)cc1Cl,test_scaffolds
CCOc1ccc2ccccc2c1C(=O)N1CC(C)OC(C)C1,test_scaffolds
O=C(c1c(F)cccc1Cl)N1CCN(CCc2ccccc2)CC1,test_scaffolds
CCc1ccc(OC(C)C(=O)N2CCC3(CC2)OCCO3)cc1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
Cc1scc(C(=O)Nc2nccs2)c1-c1ccccc1,test_scaffolds
CC1(C)CC2C(C1)C1(C)CC13C(=O)OCC3(O)C2O,test_scaffolds
CCc1c(C(=O)NCC2CCCO2)csc1C,test_scaffolds
CC(C)c1cc(C(=O)NCC2CCCO2)cs1,test_scaffolds
CCCc1cc(C(=O)NCC2CCCO2)cs1,test_scaffolds
Cc1scc(C(=O)NCC2CCCO2)c1-c1ccccc1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(F)cc2F)c(C(N)=O)n1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(F)cc2)c(C(N)=O)n1,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(F)c2)c(C(N)=O)n1,test_scaffolds
Cc1cccc(NC(=O)Nc2cn(C)nc2C(N)=O)c1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(F)cc2)c(C(N)=O)n1,test_scaffolds
CCn1cc(NC(=O)Nc2cccc(F)c2)c(C(N)=O)n1,test_scaffolds
Cn1cc(NC(=O)Nc2ccccc2Cl)c(C(N)=O)n1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)n1,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(Cl)c2)c(C(N)=O)n1,test_scaffolds
CCn1cc(NC(=O)Nc2ccccc2C)c(C(N)=O)n1,test_scaffolds
CCn1cc(NC(=O)Nc2cccc(C)c2)c(C(N)=O)n1,test_scaffolds
CCc1ccc(NC(=O)Nc2cn(C)nc2C(N)=O)cc1,test_scaffolds
Cc1cc(C)cc(NC(=O)Nc2cn(C)nc2C(N)=O)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2cn(C)nc2C(N)=O)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2cn(C)nc2C(N)=O)cc1C,test_scaffolds
Cc1cccc(NC(=O)Nc2cn(C)nc2C(N)=O)c1C,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCC3(CC2)OCCO3)cc1,test_scaffolds
Cc1ccc(Cl)c(OC(C)C(=O)N2CCC3(CC2)OCCO3)c1,test_scaffolds
Cc1cc(OCC(=O)N2CCC3(CC2)OCCO3)ccc1Cl,test_scaffolds
Cc1nc(NC(=O)CCCc2ccccc2)sc1C,test_scaffolds
O=C(Cc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
Cc1cccc(OCC(=O)N2CCC3(CC2)OCCO3)c1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)NC1CCC1,test_scaffolds
O=C(Nc1ccccc1C(F)(F)F)NC1CCC1,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)c1)NC1CCC1,test_scaffolds
O=C(Nc1cccc(Cl)c1Cl)NC1CCC1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC3(CC2)OCCO3)c(C)c1,test_scaffolds
O=C(c1ccncc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCC3(CC2)OCCO3)c(C)c1,test_scaffolds
Cc1ccc(OCC(=O)N2CCCC(C)C2)c(C)c1,test_scaffolds
Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(C#N)cc3)c2)no1,test_scaffolds
Cc1nc(-c2csc(S(=O)(=O)Nc3cccc(C#N)c3)c2)no1,test_scaffolds
CCC(=O)Nc1ccc(C(=O)N2CCC(C(=O)NC3CC3)CC2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CCC(C(=O)NC3CC3)CC2)cc1,test_scaffolds
Cc1ccc(-n2cc(C(=O)NCc3ccco3)nn2)cc1,test_scaffolds
O=C(NCc1ccco1)c1cn(-c2cccc(Cl)c2)nn1,test_scaffolds
COCC(=O)Nc1cc(F)c2nc(N3CCCCC3)ccc2c1,test_scaffolds
O=C(Nc1cc(F)c2nc(N3CCOCC3)ccc2c1)c1ccco1,test_scaffolds
CCC(C)NS(=O)(=O)c1cc(-c2csc(C)n2)ccc1C,test_scaffolds
Cc1nc(-c2ccc(C)c(S(=O)(=O)NC(C)(C)C)c2)cs1,test_scaffolds
Cc1nc(-c2ccc(C)c(S(=O)(=O)NCCC(C)C)c2)cs1,test_scaffolds
CCNS(=O)(=O)c1cc(-c2csc(C)n2)ccc1C,test_scaffolds
CCC(C)(C)NS(=O)(=O)c1cc(-c2csc(C)n2)ccc1C,test_scaffolds
Cc1nc(-c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cs1,test_scaffolds
Cn1c(=O)c(-c2nnc(NC(=O)C(C)(C)C)o2)nc2ccccc21,test_scaffolds
Cc1[nH]c(-c2ccccc2)cc1C(=O)N1CCCCCC1,test_scaffolds
COC(=O)c1nnn(-c2nonc2N)c1CSc1nnc(C)o1,test_scaffolds
CCc1cc2c(=O)[nH]c(CS(=O)(=O)c3ccc(C)cc3)nc2s1,test_scaffolds
Cc1ccccc1CN1CCn2c1nc1ccccc1c2=O,test_scaffolds
CCOC(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1,test_scaffolds
CC(NC(=O)Nc1cn(C)c(=O)c2ccccc12)c1ccccc1,test_scaffolds
CCOC(=O)Cn1c(=O)oc(=O)c2c3c(sc21)CCCC3,test_scaffolds
COc1ccc(-n2cnc(=O)c(C#N)c2SC)cc1,test_scaffolds
O=C(c1cc(C2CC2)on1)N1CCCc2ccccc21,test_scaffolds
CC(C)c1cc(C(=O)N2CCN(Cc3ccccc3)CC2)no1,test_scaffolds
CCCc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)no1,test_scaffolds
O=C(NCc1cccnc1)c1nnc(Cc2ccc3c(c2)OCO3)o1,test_scaffolds
O=C(NCCN1CCOCC1)c1nnc(-c2cccc(Cl)c2)o1,test_scaffolds
c1ccc2c(c1)CCN(c1nn3nnnc3c3ccccc13)C2,test_scaffolds
CCCN(C(C)=O)c1nc(-c2ccccc2)cs1,test_scaffolds
CCCN(C(=O)CC)c1nc(-c2ccccc2)cs1,test_scaffolds
CCN(C(C)=O)c1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
CCC(=O)N(CC)c1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)c3ccc(F)cc3)ccc21,test_scaffolds
Cc1ccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)cc1,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)c3cccc(F)c3)ccc21,test_scaffolds
COc1cccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)c1,test_scaffolds
Cc1nnc(-c2cccc(S(=O)(=O)NCCc3ccccc3)c2)o1,test_scaffolds
CCc1c(C)nc2ncnn2c1Nc1ccc(F)cc1,test_scaffolds
CCCc1c(C)nc2ncnn2c1Nc1ccc(OC)c(OC)c1,test_scaffolds
CCc1cc(Nc2cc(C)ccc2OC)n2ncnc2n1,test_scaffolds
CCc1cc(Nc2cccc(F)c2)n2ncnc2n1,test_scaffolds
CCc1cc(Nc2ccc(OC)cc2)n2ncnc2n1,test_scaffolds
CCc1cc(Nc2ccc(F)cc2)n2ncnc2n1,test_scaffolds
CCc1cc(Nc2ccccc2OC)n2ncnc2n1,test_scaffolds
CCc1cc(Nc2ccc(C)cc2)n2ncnc2n1,test_scaffolds
CCc1cc(Nc2cccc(OC)c2)n2ncnc2n1,test_scaffolds
CCc1cc(Nc2ccc(OC)cc2OC)n2ncnc2n1,test_scaffolds
Cc1n[nH]c(-n2cnnc2)c1NC(=O)c1cccc(F)c1,test_scaffolds
Cc1n[nH]c(-n2cnnc2)c1NS(=O)(=O)c1ccccc1,test_scaffolds
CCOC(=O)CSc1nc2ccccc2n2nnnc12,test_scaffolds
Cc1ccc(C(=O)Nc2c(C)n[nH]c2-n2cnnc2)cc1,test_scaffolds
Cc1n[nH]c(-n2cnnc2)c1NC(=O)c1ccccc1,test_scaffolds
Cc1cccc(C(=O)Nc2c(C)n[nH]c2-n2cnnc2)c1,test_scaffolds
Cc1ccccc1C(=O)Nc1c(C)n[nH]c1-n1cnnc1,test_scaffolds
Cc1n[nH]c(-n2cnnc2)c1NC(=O)c1ccc(C(C)(C)C)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2c(C)n[nH]c2-n2cnnc2)c1,test_scaffolds
Cc1n[nH]c(-n2cnnc2)c1NC(=O)c1ccccc1Cl,test_scaffolds
COc1ccc(C(=O)Nc2c(C)n[nH]c2-n2cnnc2)cc1OC,test_scaffolds
Cc1n[nH]c(-n2cnnc2)c1NC(=O)c1cccc(Cl)c1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2c(C)n[nH]c2-n2cnnc2)c(C)c1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2c(C)n[nH]c2-n2cnnc2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)Nc2c(C)n[nH]c2-n2cnnc2)cc1,test_scaffolds
Cc1n[nH]c(-n2cnnc2)c1NS(=O)(=O)c1ccc(C(C)C)cc1,test_scaffolds
Cc1nc(-c2nnc(NC(=O)c3ccc4c(c3)OCO4)o2)c(C)s1,test_scaffolds
CCc1ccc(S(=O)(=O)Nc2c(C)n[nH]c2-n2cnnc2)cc1,test_scaffolds
CCOC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1,test_scaffolds
CCOC(=O)c1cnc(NCc2ccc(OC)cc2)nc1C,test_scaffolds
CCOC(=O)c1cnc(NCc2ccccc2OC)nc1C,test_scaffolds
CCOC(=O)c1cnc(NCc2cccc(OC)c2)nc1C,test_scaffolds
CCCNC(=O)c1cc(C)nc2c1c(C)nn2-c1ccccc1,test_scaffolds
COCCCNC(=O)c1cc(C)nc2c1c(C)nn2-c1ccccc1,test_scaffolds
O=C(NCCc1ccccc1)c1cnc(N2CCCC2)nc1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N3CCOCC3)[nH]n2)cc1,test_scaffolds
CCCNC(=O)C1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1,test_scaffolds
C=CCc1ccccc1OCc1cc(=O)n2ccsc2n1,test_scaffolds
CCC(=O)Nc1ccc(OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
CC(=O)Nc1ccc(OCc2cc(=O)n3c(C)csc3n2)cc1,test_scaffolds
CCC(=O)Nc1ccc(OCc2cc(=O)n3c(C)csc3n2)cc1,test_scaffolds
COCCNC(=O)Cn1nc(-c2ccccc2)c2cc(Cl)ccc21,test_scaffolds
CC(C)NC(=O)Cn1nc(-c2ccccc2)c2ccccc21,test_scaffolds
CCCNC(=O)Cn1nc(-c2ccccc2)c2ccccc21,test_scaffolds
COCCCNC(=O)Cn1nc(-c2ccccc2)c2ccccc21,test_scaffolds
CNC(=O)Cn1nc(-c2ccccc2)c2ccccc21,test_scaffolds
Fc1ccc(-c2nnc3ccc(NCCN4CCOCC4)nn23)cc1,test_scaffolds
Cc1nc(-c2cccs2)c(CC(=O)N2CC(C)CC(C)C2)s1,test_scaffolds
COc1cc(O)cc(-c2cc(OC)c3c(c2)OCO3)c1,test_scaffolds
Cc1c(O)cc2oc3c(c(=O)c2c1O)-c1ccccc1OC3O,test_scaffolds
O=C(Nc1ccccc1NC(=O)c1ccco1)c1ccc(F)cc1,test_scaffolds
CCCCNC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
COc1ccc(C2CC(=O)Oc3cc(O)cc(O)c32)cc1,test_scaffolds
CS(=O)(=NC(=O)Nc1ccccc1)c1cccs1,test_scaffolds
Cc1nc(C)c(S(=O)(=O)N2CCCCC2)s1,test_scaffolds
CCC(=O)N(Cc1cc2ccccc2[nH]c1=O)C1CCCCC1,test_scaffolds
CCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccs1,test_scaffolds
CCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1cccs1,test_scaffolds
CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=O)c1cccs1,test_scaffolds
COc1ccccc1C(=O)c1cc2cccnc2[nH]1,test_scaffolds
COc1cccc(C(=O)c2cc3cccnc3[nH]2)c1,test_scaffolds
COc1ccc(C(=O)c2cc3cccnc3[nH]2)c(OC)c1,test_scaffolds
COc1cc(C(=O)c2cc3cccnc3[nH]2)cc(OC)c1OC,test_scaffolds
C=CCn1c(=O)c2c(nc(-c3ccccc3)n2C)n(C)c1=O,test_scaffolds
CCCC(=O)N(CCC)Cc1cc2cc(OC)ccc2nc1O,test_scaffolds
CCCC(=O)N(Cc1cc2cc(OC)ccc2nc1O)C(C)C,test_scaffolds
CCOC(=O)c1cnc(N2CCCCC2)[nH]c1=O,test_scaffolds
Cn1cnc2cc(NC(=O)C3CCCCC3)ccc21,test_scaffolds
CCCCCNc1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2,test_scaffolds
COC(=O)c1sc(NC(=O)CSc2nnnn2C)nc1C,test_scaffolds
CCCCNc1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2,test_scaffolds
Cc1cc(NC(=O)CCn2cnc3c(cnn3C(C)(C)C)c2=O)no1,test_scaffolds
Cc1ccc(-n2nc(C(=O)N3CCCC3)nc2-c2ccccc2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)Nc2ccc3cn[nH]c3c2)cc1C,test_scaffolds
COC(=O)c1ccccc1NC(=O)CSc1nc2ncccc2[nH]1,test_scaffolds
CCN(CC)C(=O)Cn1cnc2c(nnn2C)c1=O,test_scaffolds
CCCNC(=O)Cn1cnc2c(nnn2C)c1=O,test_scaffolds
COCCNC(=O)Cn1cnc2c(nnn2C)c1=O,test_scaffolds
CC1CN(C(=O)Cn2cnc3c(nnn3C)c2=O)CC(C)O1,test_scaffolds
CCn1nnc2c(=O)n(CC(=O)N3CCOCC3)cnc21,test_scaffolds
CCn1nnc2c(=O)n(CC(=O)NC3CCCCC3)cnc21,test_scaffolds
CCOC(=O)CNC(=O)Cn1cnc2c(nnn2CC)c1=O,test_scaffolds
CCCNC(=O)Cn1cnc2c(nnn2CC)c1=O,test_scaffolds
C=CCNC(=O)Cn1cnc2c(nnn2CC)c1=O,test_scaffolds
CCn1nnc2c(=O)n(CC(=O)NC(C)C)cnc21,test_scaffolds
CCn1nnc2c(=O)n(CC(=O)NC(C)(C)C)cnc21,test_scaffolds
CCn1nnc2c(=O)n(CC(=O)N(C(C)C)C(C)C)cnc21,test_scaffolds
CCn1nnc2c(=O)n(CC(=O)NCCOC)cnc21,test_scaffolds
CCn1nnc2c(=O)n(CC(=O)N3CC(C)OC(C)C3)cnc21,test_scaffolds
CCNC(=O)Cn1cnc2c(nnn2CC)c1=O,test_scaffolds
CCn1nnc2c(=O)n(CC(=O)NC3CC3)cnc21,test_scaffolds
CCn1nnc2c(=O)n(Cc3cccnc3)cnc21,test_scaffolds
CCOC(=O)Cn1cnc2c(nnn2CC)c1=O,test_scaffolds
Cn1nnc2c(SCC(=O)N3CCCC3)ncnc21,test_scaffolds
CCn1nnc2c(SCC(=O)N3CCCC3)ncnc21,test_scaffolds
Cc1ccc(COc2ccc(CNc3nnnn3C)cc2)cc1,test_scaffolds
Fc1ccc(CN2CCc3nc4ccncc4cc3C2)cc1,test_scaffolds
Cn1nnc2c(N3CCN(CC(=O)N4CCCC4)CC3)ncnc21,test_scaffolds
Cc1nc(C)n(C(C)CC(=O)Nc2cc(Cl)cc(Cl)c2)n1,test_scaffolds
CCOc1ccc(NC(=O)CC(C)n2nc(C)nc2C)cc1,test_scaffolds
CCn1nnc2c(N3CCN(CC(=O)N4CCCC4)CC3)ncnc21,test_scaffolds
Cn1nnc2c(N3CCN(C(=O)Nc4ccccc4)CC3)ncnc21,test_scaffolds
O=C1CC(C(=O)Nc2cccc(F)c2)NC(N2CCCCC2)=N1,test_scaffolds
CCOC(=O)C1C(=O)N=C(N2CCOCC2)NC1c1ccc(C)cc1,test_scaffolds
CC(C)c1n[nH]c2c(NCc3ccccc3)ncnc12,test_scaffolds
Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc2n3CCOC2)c1,test_scaffolds
Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1C1CCCCC1,test_scaffolds
Fc1ccccc1OCCSc1ncnc2nc[nH]c12,test_scaffolds
Cc1ccc(C)c(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1,test_scaffolds
CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CN(C)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
CN(C)S(=O)(=O)N1CCC(CO)(CCc2ccccc2)CC1,test_scaffolds
COCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,test_scaffolds
O=c1c(=Cc2ccccc2Cl)sc2nncn12,test_scaffolds
CCOc1ccccc1C=c1sc2nncn2c1=O,test_scaffolds
COc1ccc(C=c2sc3nncn3c2=O)c(OC)c1,test_scaffolds
COc1ccc(OC)c(C=c2sc3nncn3c2=O)c1,test_scaffolds
COc1cc(C=c2sc3nncn3c2=O)cc(OC)c1OC,test_scaffolds
CCOc1ccccc1C=c1sc2nnc(C)n2c1=O,test_scaffolds
COC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1,test_scaffolds
CC(=O)Nc1nc(-c2cccs2)c(NC(=O)c2ccco2)s1,test_scaffolds
CCC(=O)Nc1nc(-c2cccs2)c(NC(=O)c2ccco2)s1,test_scaffolds
CCOc1cccc(C(=O)Nc2nnc(S(C)(=O)=O)s2)c1,test_scaffolds
O=C(Nc1nnc(COc2ccccc2F)s1)c1ccccc1,test_scaffolds
O=C(CCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccncc1,test_scaffolds
COC(=O)Nc1sc(NC(=O)C(C)C)nc1-c1ccccc1,test_scaffolds
CS(=O)(=O)c1nnc(NC(=O)COc2ccc(Cl)cc2)s1,test_scaffolds
CC(Oc1ccccc1F)C(=O)Nc1nnc(S(C)(=O)=O)s1,test_scaffolds
CC(NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NC1CC1,test_scaffolds
O=C(COc1ccccc1F)Nc1nnc(-c2ccco2)s1,test_scaffolds
Cc1nn(-c2cccc(Cl)c2)c2c1C(c1ccsc1)CC(O)=N2,test_scaffolds
O=C(CCCc1c[nH]c2ccccc12)Nc1ccncc1,test_scaffolds
Cn1nc(S(N)(=O)=O)sc1=NC(=O)c1ccccc1,test_scaffolds
Cc1ccc2cc(NCc3cc4ccccc4[nH]c3=O)ccc2n1,test_scaffolds
Cc1ccc2[nH]c(=O)c(CNc3ccc[nH]c3=O)cc2c1,test_scaffolds
CCCCOc1ccc2[nH]c(=O)c(CNc3ccc[nH]c3=O)cc2c1,test_scaffolds
Cc1cc[nH]c(=O)c1NCc1cc2ccccc2[nH]c1=O,test_scaffolds
Cc1ccc2[nH]c(=O)c(CNc3c(C)cc[nH]c3=O)cc2c1,test_scaffolds
CCCCc1nc(=O)c2nnn(Cc3ccccc3)c2[nH]1,test_scaffolds
Cc1ccc(-c2n[nH]c(CNC(=O)C3(c4ccccc4)CC3)n2)cc1,test_scaffolds
Cc1ccc(-c2n[nH]c(CNC(=O)C3CCCC3)n2)cc1,test_scaffolds
CCc1ccccc1NC(=O)NCc1nc(-c2cccnc2)n[nH]1,test_scaffolds
COc1cccc(NC(=O)NCc2nc(-c3cccnc3)n[nH]2)c1,test_scaffolds
COc1ccc(NC(=O)NCc2nc(-c3cccnc3)n[nH]2)cc1,test_scaffolds
COc1ccccc1NC(=O)NCc1nc(-c2cccnc2)n[nH]1,test_scaffolds
CCOc1ccc(NC(=O)NCc2nc(-c3cccnc3)n[nH]2)cc1,test_scaffolds
CCOc1ccccc1NC(=O)NCc1nc(-c2cccnc2)n[nH]1,test_scaffolds
CC(=O)c1cccc(NC(=O)NCc2nc(-c3cccnc3)n[nH]2)c1,test_scaffolds
O=C(NCc1nc(-c2cccnc2)n[nH]1)Nc1cccc(F)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)NC(C)c1nc(-c2cccnc2)n[nH]1,test_scaffolds
COc1ccc(NC(=O)NC(C)c2nc(-c3cccnc3)n[nH]2)cc1,test_scaffolds
CC(NC(=O)Nc1ccc(F)cc1)c1nc(-c2cccnc2)n[nH]1,test_scaffolds
CC(NC(=O)Nc1ccccc1F)c1nc(-c2cccnc2)n[nH]1,test_scaffolds
COc1cccc(CN2CCN(C(C)=O)C(C)C2)c1,test_scaffolds
COc1cccc(CN2CCN(C(=O)C(C)C)C(C)C2)c1,test_scaffolds
COc1cccc(CN2CCN(S(C)(=O)=O)C(C)C2)c1,test_scaffolds
CCC(=O)N1CCN(Cc2cccc(OC)c2)CC1C,test_scaffolds
COc1cccc(CN2CCN(C(=O)C(C)(C)C)C(C)C2)c1,test_scaffolds
Cc1ccc2[nH]cc(NC(=O)NCCOc3ccccc3)c(=O)c2c1,test_scaffolds
CS(=O)(=O)N1CC=CC1C(=O)NC1CCCCC1,test_scaffolds
CCS(=O)(=O)N1CC=CC1C(=O)NC1CCCCC1,test_scaffolds
COC(=O)C1CCc2ccccc2N1C(=O)c1ccc(OC)cc1,test_scaffolds
COc1ccccc1CNCc1cc2cccc(C)c2[nH]c1=O,test_scaffolds
CNC(=O)c1nc[nH]c1N=c1scc(C)n1-c1ccccc1,test_scaffolds
O=C1COc2ccc(-c3cn4ccnnc4n3)cc2N1,test_scaffolds
Cc1ccc(C(=O)NCCCNC(=O)c2ccccc2Cl)cn1,test_scaffolds
CCc1c(C)[nH]c2cc(-c3ccoc3C)nn2c1=O,test_scaffolds
CCCC1c2cccn2CCN1Cc1ccnc(C)n1,test_scaffolds
COc1ccc(-n2nc(C(=O)N3CCCC3)nc2-c2ccccc2)cc1,test_scaffolds
COc1cccc(-c2nc(C(=O)N3CCCC3)nn2-c2ccccc2)c1,test_scaffolds
Fc1ccc(CN(Cc2cccnc2)Cc2ccsc2)cc1,test_scaffolds
O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1ccc2c(c1)OCO2,test_scaffolds
COc1ccc(CN(Cc2ccncc2)Cc2ccc(C)s2)cc1,test_scaffolds
COC(=O)Cc1cc(=O)[nH]c(N2CCN(Cc3ccccc3)CC2)n1,test_scaffolds
CCOCCc1nnc(NC(=O)c2cccc(Cl)c2)s1,test_scaffolds
CCc1ccc(-n2nc(C)c3c2N=C(O)CC3c2ccsc2)cc1,test_scaffolds
CC(=O)c1c(-c2ccccc2)c2ccccc2[nH]c1=O,test_scaffolds
COC(=O)Nc1sc(NC(=O)CC(C)C)nc1-c1ccccc1,test_scaffolds
CCc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
Cc1ccccc1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
COc1cc(C(=O)Nc2nnc(C(C)C)s2)cc(OC)c1OC,test_scaffolds
O=C1CN(C(=O)c2ccc3nc(-n4cccc4)sc3c2)CCN1,test_scaffolds
COc1ccc(-c2csc(NC(=O)C(C)C)n2)cc1F,test_scaffolds
CSc1nnc(NC(=O)c2cc(=O)c3ccc(C)c(C)c3o2)s1,test_scaffolds
O=C(Cc1cc(-c2ccccc2)on1)Nc1ccc2c(c1)OCCO2,test_scaffolds
O=C(Cc1cc(-c2cccs2)on1)Nc1cccc(F)c1,test_scaffolds
Cc1cc(NC(=O)Cc2cc(-c3cccs3)on2)no1,test_scaffolds
Cc1cc(C(=O)Nc2nc3c(s2)Cc2ccccc2-3)on1,test_scaffolds
COc1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
CN(CCc1ccccc1)C(=O)Nc1ccccc1,test_scaffolds
CS(=O)(=O)N1CCCc2cc(C(=O)NCc3ccccn3)ccc21,test_scaffolds
O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccccc2F)CC1,test_scaffolds
CCN(CC)C(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1ccc(C(=O)NCCC(C)C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
NS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,test_scaffolds
CNS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,test_scaffolds
CCNS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,test_scaffolds
CCCNS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,test_scaffolds
CC(C)NS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,test_scaffolds
CCCCNS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,test_scaffolds
CC(C)CNS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,test_scaffolds
CCC(C)NS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,test_scaffolds
CC(C)(C)NS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,test_scaffolds
C=CCNS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,test_scaffolds
COCCNS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,test_scaffolds
CCN(CC)S(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1,test_scaffolds
Cc1cc(S(N)(=O)=O)c(C)n1S(=O)(=O)c1ccccc1,test_scaffolds
CNS(=O)(=O)c1cc(C)n(S(=O)(=O)c2ccccc2)c1C,test_scaffolds
CCNS(=O)(=O)c1cc(C)n(S(=O)(=O)c2ccccc2)c1C,test_scaffolds
O=C(CN1CCOCC1)Nc1cccc2c1CNC2=O,test_scaffolds
Cc1cc(-c2nnc(NC(=O)CCc3ccccc3)o2)nn1C,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3cc(C)n(C)n3)o2)no1,test_scaffolds
Cc1cc(-c2nnc(NC(=O)Cc3ccc4ccccc4c3)o2)nn1C,test_scaffolds
COc1ccc(CNC(=O)CNC(=O)c2n[nH]c3ccccc23)cc1,test_scaffolds
O=C(NCC(=O)N1CCCc2ccccc21)c1n[nH]c2ccccc12,test_scaffolds
CC#CC(=O)N1CCC(CO)(CCc2ccccc2)CC1,test_scaffolds
O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1)NC1CC1,test_scaffolds
CC(=O)N1CCCC(C(=O)c2ccc(Oc3ccccc3)cc2)C1,test_scaffolds
CCS(=O)(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cc1,test_scaffolds
Cc1cc(NC(=O)c2ccc3c(c2)OCO3)n(C)n1,test_scaffolds
Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)on1,test_scaffolds
Cc1cc(NC(=O)Cc2cccc3ccccc23)on1,test_scaffolds
Cc1cc(NC(=O)C2COc3ccccc3O2)on1,test_scaffolds
Cc1cc(NC(=O)Cc2ccc3c(c2)OCO3)on1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(C)no2)cc1,test_scaffolds
CC(c1nc2ccccc2c(=O)[nH]1)N1CCOCC1,test_scaffolds
CCOC(=O)c1cc(C(=O)OCC)c(=O)[nH]c1N1CCCCC1,test_scaffolds
COC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,test_scaffolds
O=c1[nH]c(CSc2ncn[nH]2)nc2ccccc12,test_scaffolds
COc1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc(OC)c1,test_scaffolds
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
Nc1ccc(Cl)c(NC(=O)CN2CCOCC2)c1,test_scaffolds
Cc1cccc(NC(=O)NCCc2ccc(O)cc2)c1,test_scaffolds
C=CCc1c(C)nc(N2CCN(C(=O)OCC)CC2)[nH]c1=O,test_scaffolds
C=CCc1c(C)nc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O,test_scaffolds
Cc1c(NS(C)(=O)=O)cccc1C(=O)NCCCc1ccccc1,test_scaffolds
COc1ccc(C(=O)NC2CC(C)(C)Oc3ccccc32)cc1,test_scaffolds
CCC(=O)Nc1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
Cc1cc(-c2nnc(NC(=O)c3cccs3)o2)n(C)n1,test_scaffolds
Cc1cc(-c2nnc(NC(=O)Cc3ccc4c(c3)OCO4)o2)n(C)n1,test_scaffolds
CC1CN(CC(O)COc2ccc(C(C)C)cc2)CC(C)O1,test_scaffolds
O=C(N1CCOCC1)C12CC3CC(CC(Cl)(C3)C1)C2,test_scaffolds
O=C(NCc1cccnc1)c1ccc(OCC2CCCO2)cc1,test_scaffolds
CS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
O=C(NCCN1CCOCC1)c1ccc2[nH]ccc2c1,test_scaffolds
c1ccc(CNc2nc(N3CCOCC3)nc3c2SCCC3)cc1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccccc2C)CC1,test_scaffolds
CSc1ncc(Cl)c(C(=O)N2CCC(C)CC2)n1,test_scaffolds
OCCNc1nc(N2CCOCC2)nc2c1SCCC2,test_scaffolds
CNc1cc(C)nc2c(-c3ccc(F)cc3)c(C)nn12,test_scaffolds
O=C(c1c[nH]c2ccccc12)N1CCN(CC=Cc2ccccc2)CC1,test_scaffolds
CC(=O)c1sc2c(c1C)c(=O)n(C)c(=O)n2Cc1ccc(F)cc1,test_scaffolds
CN(C)C(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
COC(=O)c1sc2nc(-c3ccccn3)ccc2c1N,test_scaffolds
Cc1cccc(OCC(=O)Nc2cc(-c3ccccc3)no2)c1,test_scaffolds
COCCCNc1nc(N2CCOCC2)nc2c1SCCC2,test_scaffolds
CS(=O)(=O)c1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
O=C(NCCc1c[nH]c(-c2ccccc2)n1)c1ccc2c(c1)OCO2,test_scaffolds
Cn1c(CNC(=O)Cc2c[nH]c3ccccc23)cc(=O)n(C)c1=O,test_scaffolds
O=C(CN1C(=O)C2CCCCN2C(=O)c2ccccc21)c1ccccc1,test_scaffolds
CCS(=O)(=O)c1nnc(NC(=O)c2ccc(OC)cc2)s1,test_scaffolds
N#Cc1sc2nc(-c3ccccn3)ccc2c1N,test_scaffolds
CS(=O)(=O)c1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
CS(=O)(=O)c1nnc(NC(=O)COc2ccccc2Cl)s1,test_scaffolds
Cc1c(C)n(-c2nccs2)c2ncn3nc(-c4ccccn4)nc3c12,test_scaffolds
CNC(=O)c1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
COC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1,test_scaffolds
CCc1ccc(C(=O)Cn2c(NCCO)nc3ccccc32)cc1,test_scaffolds
Cc1nn2c(N)c(C#N)cnc2c1-c1ccc(Br)cc1,test_scaffolds
O=c1c(=Cc2ccc(Br)cc2)sc2nncn12,test_scaffolds
Cc1nc(NC(=O)CSc2nnnn2C)nc2c1C(=O)CCC2,test_scaffolds
Cc1nc(NC(=O)NC2CCCCC2)nc2c1C(=O)CCC2,test_scaffolds
CC1CC(=O)c2cnc(NC(=O)NC3CCCCC3)nc2C1,test_scaffolds
Cc1nc(NC(=O)CSc2nnnn2C)nc2c1C(=O)CC(C)C2,test_scaffolds
Cc1nc(NC(=O)NC2CCCCC2)nc2c1C(=O)CC(C)C2,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)cc(=O)n3c4ccccc4nc23)cc1,test_scaffolds
COc1ccc(C2=C(N)Nc3ccccc3N=C2C)cc1OC,test_scaffolds
CC1=NC2CCCCC2NC(N)=C1c1ccccc1,test_scaffolds
CCCc1nc2n(n1)C(c1cccnc1)C(C(=O)OCC)=C(C)N2,test_scaffolds
COCCn1c(-c2ccc(F)cc2)nc2ccccc2c1=O,test_scaffolds
c1ccc(CCN2CN(n3cnnc3)Cn3c2nc2ccccc23)cc1,test_scaffolds
CCOc1ccc(OCCSc2nc(N)cc(=O)[nH]2)cc1,test_scaffolds
Cc1cc(=O)[nH]c(SCC(=O)NCCC2=CCCCC2)n1,test_scaffolds
O=C(CCc1nc2ccccc2c(=O)[nH]1)NCc1ccco1,test_scaffolds
Cc1nc2ncc3c(=O)n(Cc4ccccn4)ccc3n2n1,test_scaffolds
Cc1nc2ncc3c(=O)n(CCCN4CCOCC4)ccc3n2n1,test_scaffolds
Nc1cc(=O)[nH]c(=O)n1CCCN1CCOCC1,test_scaffolds
Cc1nc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)c1CC#N,test_scaffolds
O=C(NC1CC1)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12,test_scaffolds
Cc1c(-c2cc(C(=O)NC3CCCC3)on2)cnn1C,test_scaffolds
Cc1cc(C(=O)NC(C)c2ccncc2)c2c(C)noc2n1,test_scaffolds
Cc1cc(NC(=O)c2cc(-c3cccs3)nc3onc(C)c23)n[nH]1,test_scaffolds
Cc1noc2nc(-c3cccs3)cc(C(=O)NCc3ccco3)c12,test_scaffolds
O=C(Nc1cnn2cccnc12)c1cccc(Br)c1,test_scaffolds
O=C(NC1CC1)c1cc2nccc(-c3cccs3)n2n1,test_scaffolds
COC(=O)c1cc(C)nc2c(-c3ccc(Cl)cc3)cnn12,test_scaffolds
COC(=O)c1c(Cl)c(C)nc2c(-c3ccccc3)cnn12,test_scaffolds
COC(=O)c1cc(-c2ccco2)nc2cc(-c3ccccc3)nn12,test_scaffolds
O=C(Nc1ccccn1)C12CC3CC(CC(Cl)(C3)C1)C2,test_scaffolds
COc1ccc(OC(C)C(=O)N2CCCC(C)C2)cc1,test_scaffolds
Cc1c(NS(C)(=O)=O)cccc1C(=O)N1CCCc2ccccc21,test_scaffolds
Cc1cccc(CCCNC(=O)c2cccc(NS(C)(=O)=O)c2)c1,test_scaffolds
CCC(Oc1ccc(OC)cc1)C(=O)N1CCCC(C)C1,test_scaffolds
COc1cccc(C(=O)NC2CC(C)(C)Oc3ccccc32)c1,test_scaffolds
O=C(Nc1nnc(Cc2cccs2)o1)c1ccc2ccccc2c1,test_scaffolds
O=C(Cc1ccccc1)Nc1nnc(Cc2cccs2)o1,test_scaffolds
Cc1ccc(CC(=O)Nc2nnc(Cc3cccs3)o2)c(C)c1,test_scaffolds
O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)Nn1cnnc1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1nnc(Cc2cccs2)o1,test_scaffolds
COc1ccc2c(c1)C(=O)C(=O)N2S(=O)(=O)c1ccc(C)cc1,test_scaffolds
COc1ccc(CC(=O)Nc2nnc(Cc3cccs3)o2)cc1,test_scaffolds
Cc1ccc(C)c(CC(=O)Nc2nnc(Cc3cccs3)o2)c1,test_scaffolds
Cc1ccc(CC(=O)Nc2nnc(Cc3cccs3)o2)cc1C,test_scaffolds
Cc1ccc(CC(=O)Nc2nnc(Cc3cccs3)o2)cc1,test_scaffolds
CCc1ccc(CC(=O)Nc2nnc(Cc3cccs3)o2)cc1,test_scaffolds
COc1ccc(CC(=O)Nc2nnc(Cc3cccs3)o2)cc1C,test_scaffolds
CCOC(=O)c1cnc(N2CCC(C(N)=O)CC2)[nH]c1=O,test_scaffolds
Cn1nccc1C(=O)Nc1nc(C(C)(C)C)cs1,test_scaffolds
CC(=O)c1sc(NC(=O)c2ccnn2C)nc1C,test_scaffolds
CCOC(=O)c1csc(NC(=O)c2ccnn2C)n1,test_scaffolds
COc1ccc(-n2nc(C)c3c2N=C(O)CC3c2ccsc2)cc1,test_scaffolds
CC(=O)N1CCc2c(sc(NC(=O)c3ccnn3C)c2C#N)C1,test_scaffolds
Cc1nc(-c2ccc(Cl)cc2)nc2sc(C(N)=O)c(N)c12,test_scaffolds
COc1ccc(-n2nnc(C(=O)NCc3ccco3)c2N)cc1OC,test_scaffolds
Cc1nc2c3c(C)c(C)sc3nc(NCc3ccco3)n2n1,test_scaffolds
Cn1c(SCC(N)=O)nnc1-c1cc2ccccc2o1,test_scaffolds
Cn1nccc1C(=O)Nc1cccc2ccccc12,test_scaffolds
CCn1nc(C)cc1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
Cc1cc(NC(=O)c2ccc3c(c2)OCO3)n(C(C)C)n1,test_scaffolds
Cc1ccc(-c2cc(Cc3ccncc3)c(=O)[nH]n2)cc1,test_scaffolds
CCOC(=O)N1CCc2c(sc3nc[nH]c(=O)c23)C1,test_scaffolds
Cc1nc2ccc(NC(=O)c3ccn(C)n3)cc2s1,test_scaffolds
Cn1ccc(C(=O)Nc2nc3ccc4ccccc4c3s2)n1,test_scaffolds
Cn1ccc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)n1,test_scaffolds
Cn1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)n1,test_scaffolds
Cc1ccc2nc(N3CCN(C(=O)c4ccn(C)n4)CC3)sc2c1,test_scaffolds
Cc1ccccc1C(=O)NC1CC(C)(C)Oc2ccccc21,test_scaffolds
Cn1ccc(C(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)n1,test_scaffolds
Cn1ccc(C(=O)N2CCN(c3nc4c(F)cccc4s3)CC2)n1,test_scaffolds
Cn1ccc(C(=O)Nc2nnc(CS(=O)(=O)c3ccccc3)o2)n1,test_scaffolds
Cn1ccc(C(=O)Nc2ccc3ncsc3c2)n1,test_scaffolds
Cn1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)n1,test_scaffolds
CN(c1ccccc1C(=O)N1CCCc2ccccc21)S(C)(=O)=O,test_scaffolds
COc1cc(OC)cc(C(=O)NC2CC(C)(C)Oc3ccccc32)c1,test_scaffolds
CS(=O)(=O)Nc1ccccc1C(=O)N1CCCc2ccccc21,test_scaffolds
Cc1cccc(CS(=O)(=O)N2CCCC(C)C2)c1,test_scaffolds
CC1(C)CC(NC(=O)c2cccc(Cl)c2)c2ccccc2O1,test_scaffolds
CS(=O)(=O)Nc1ccccc1C(=O)NCCCc1ccccc1,test_scaffolds
CN(c1ccccc1C(=O)NCCCc1ccccc1)S(C)(=O)=O,test_scaffolds
COC(=O)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1,test_scaffolds
COc1ccc(C(=O)NCCCc2ccc(F)cc2)cc1OC,test_scaffolds
COC(=O)C1CCN(C(=O)C(C)Oc2ccc(OC)cc2)CC1,test_scaffolds
Cc1ccc(CS(=O)(=O)N2CCCC(C)C2)cc1,test_scaffolds
Cc1cccc(CCCNC(=O)c2ccccc2NS(C)(=O)=O)c1,test_scaffolds
Cc1ccc(C(=O)NCCCc2ccccc2)cc1NS(C)(=O)=O,test_scaffolds
Cc1cc(C)cc(OCC(=O)N2CCCC(C)C2)c1,test_scaffolds
CC1CCCN(S(=O)(=O)Cc2ccccc2F)C1,test_scaffolds
COC(=O)C1CCN(C(=O)C(C)Oc2ccc(F)cc2)CC1,test_scaffolds
CC1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1,test_scaffolds
COC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCCc3ccccc32)cc1NS(C)(=O)=O,test_scaffolds
Cc1ccc(C(=O)NC2CC(C)(C)Oc3ccccc32)cc1,test_scaffolds
Cc1cc(C(=O)N2CCCc3ccccc32)ccc1NS(C)(=O)=O,test_scaffolds
CCS(=O)(=O)N1CC(C(=O)NC2CC2)Oc2ccccc21,test_scaffolds
CCS(=O)(=O)N1CC(C(=O)NC2CCCC2)Oc2ccccc21,test_scaffolds
CN(C)S(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
O=C(CCn1nnc2ccccc2c1=O)Nc1ccc(Cl)cn1,test_scaffolds
COc1ccc(-n2nnc(C(=O)NCc3ccco3)c2N)cc1,test_scaffolds
CCc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(=O)[nH]c1,test_scaffolds
CC(=O)Nc1ccc2c(c1)nc(CCCNC(=O)C1CCCO1)n2C,test_scaffolds
Nc1nc(SCC(=O)NC2CCCc3ccccc32)n[nH]1,test_scaffolds
CN1CCc2c(C#N)c(N3CCCC3)n3cnnc3c2C1,test_scaffolds
O=C(CSc1ncn[nH]1)c1ccc(OC(F)F)cc1,test_scaffolds
CC(=O)Nc1ccc2c(c1)nc(CNC(=O)C1CCCO1)n2C,test_scaffolds
c1ccc(-n2ncc3c2ncn2c(-c4cnccn4)nnc32)cc1,test_scaffolds
Nc1nc(SCC(=O)c2ccc(F)cc2)n[nH]1,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1,test_scaffolds
Cc1c(O)c(-c2cc[nH]n2)cc2c3c(c(=O)oc12)CCCC3,test_scaffolds
CC(C)NC(=O)c1ccccc1NC(=O)C1CCCCC1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cnc3ccc(F)cc3c2O)c1,test_scaffolds
COCCNC(=O)c1ccccc1NC(=O)C1CCCCC1,test_scaffolds
COCCCNC(=O)c1ccccc1NC(=O)C1CCCCC1,test_scaffolds
CNc1cc(-c2ccc(F)cc2)sc1C(N)=O,test_scaffolds
CN(C)c1cc(-c2ccc(F)cc2)sc1C(N)=O,test_scaffolds
CCOC(=O)c1cc(C)nc2sc(C(N)=O)c(N)c12,test_scaffolds
CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1cccc(Cl)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cnc3c(Cl)cccc3c2O)cc1,test_scaffolds
O=C(Nc1ccc2[nH]ccc2c1)c1cn2cc(Cl)ccc2n1,test_scaffolds
NC(=O)c1ccc(NC(=O)c2cnc3ccc(F)cc3c2O)cc1,test_scaffolds
O=C(NCc1ccccn1)c1cn2cc(Cl)ccc2n1,test_scaffolds
CN1CCc2c(C#N)c(NCCCO)n3cnnc3c2C1,test_scaffolds
O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)NC1CCCC1,test_scaffolds
O=C(Nc1ccncc1)c1cnc2c(Cl)cccc2c1O,test_scaffolds
COc1ccc2oc(=O)c(-c3ccc(OCC(N)=O)cc3)cc2c1,test_scaffolds
O=C(CCn1ccc2cc(Br)ccc21)Nc1ccccn1,test_scaffolds
Nc1nc(C=Cc2cccs2)n2c(n1)nc1ccccc12,test_scaffolds
CC(C)CCNc1c(C#N)c2c(c3nncn13)CN(C)CC2,test_scaffolds
O=C(Nc1ccncc1)c1cnc2ccc(F)cc2c1O,test_scaffolds
c1cncc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1,test_scaffolds
CC(=O)Nc1nc2ccc(C(=O)NCc3ccncc3)cc2s1,test_scaffolds
COc1ccc2c(ccn2CCC(=O)Nc2cccc(C)n2)c1,test_scaffolds
CCc1cc2c(=O)n(C(CC(=O)OC)C(=O)OC)c(=O)[nH]c2s1,test_scaffolds
Cc1nc(C)c(C(=O)Nc2ccc3[nH]ccc3c2)s1,test_scaffolds
CC(C)Cc1nc(OCC(=O)N2CCOCC2)c(C#N)c2c1CCC2,test_scaffolds
C=CCNC(=O)COc1ccc2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
COc1cc2cc(C(=O)n3ccnc3)n(C)c2c(OC)c1OC,test_scaffolds
CCOC(=O)Nc1ccc2c(c1)nc(CNC(=O)C1CCCO1)n2C,test_scaffolds
COCCCNc1c(C#N)c2c(c3nncn13)CN(C)CC2,test_scaffolds
COC(=O)C1C(=O)c2sccc2S(=O)(=O)N1C,test_scaffolds
O=C(c1ccncc1)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1,test_scaffolds
Cc1cccc(NC(=O)c2cnc3c(Cl)cccc3c2O)n1,test_scaffolds
CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc1,test_scaffolds
COc1ccc2c(ccn2CCC(=O)Nc2ccccn2)c1,test_scaffolds
O=C(NC1CC1)C1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1,test_scaffolds
O=C(Nc1ccccc1)N1CCN(CCc2ccncc2)CC1,test_scaffolds
CCCc1cc(-c2nc(C)c(C(=O)NCc3ccco3)s2)ccn1,test_scaffolds
O=C(CCc1ccccc1)NCc1nc(-c2cccs2)no1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cnc3c(Cl)cccc3c2O)c1,test_scaffolds
Cc1cccnc1NC(=O)c1cnc2c(Cl)cccc2c1O,test_scaffolds
COc1cc2cc(C(=O)n3ccnc3)n(C)c2cc1OC,test_scaffolds
COCc1nn2c(O)cc(C)nc2c1-c1ccc(C)cc1,test_scaffolds
Cn1nnc2c(sc3nc(N4CCOCC4)c4c(c32)CCC4)c1=O,test_scaffolds
CC(C)N(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccccc1,test_scaffolds
O=C(Nc1cccnc1)c1ccc2nc(C(F)(F)F)[nH]c2c1,test_scaffolds
c1coc(-c2cc(-c3nnc4c5ccccc5cnn34)[nH]n2)c1,test_scaffolds
Cc1nc(CC(=O)Nc2ccc(Cl)cn2)cs1,test_scaffolds
Cn1c(CNC(=O)C2COc3ccccc3O2)nc2cc(N)ccc21,test_scaffolds
C=CCNC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3,test_scaffolds
CCn1ccnc1N1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CCn1ccnc1N1CCN(C(=O)c2cccc3ccccc23)CC1,test_scaffolds
COc1cccc(-n2ccnc2N2CCN(C(=O)C3CC3)CC2)c1,test_scaffolds
O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)C1CC1,test_scaffolds
O=C(Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2)c1ccccc1,test_scaffolds
CC(=O)N1CCc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc21,test_scaffolds
O=C(NCc1ccsc1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
CCn1nccc1C(=O)Nc1nc(C(C)(C)C)cs1,test_scaffolds
CCOC(=O)c1sc(NC(=O)c2ccnn2CC)nc1C,test_scaffolds
CCn1nccc1C(=O)Nc1nc(C)c(C(C)=O)s1,test_scaffolds
CCOC(=O)c1csc(NC(=O)c2ccnn2CC)n1,test_scaffolds
CCn1nccc1C(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2,test_scaffolds
CCn1nccc1C(=O)Nc1nnc(-c2ccco2)o1,test_scaffolds
CCn1nccc1C(=O)Nc1cccc2ccccc12,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1nc(C(C)(C)C)cs1,test_scaffolds
CCOC(=O)c1sc(NC(=O)c2cc(C)nn2CC)nc1C,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1nc(C)c(C(C)=O)s1,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1nnc(-c2ccco2)o1,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1cccc2ccccc12,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1ccc(OC)c2ccccc12,test_scaffolds
O=C(Nc1ccc(SCc2ccncc2)nn1)C1CC1,test_scaffolds
CC(C)C(=O)Nc1ccc(SCc2cccnc2)nn1,test_scaffolds
Cc1cc(NC(=O)CSc2ccc(NC(=O)C(C)C)nn2)no1,test_scaffolds
CC(C)C(=O)Nc1ccc(SCc2ccncc2)nn1,test_scaffolds
CCn1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)n1,test_scaffolds
CCn1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)n1,test_scaffolds
CCn1ccc(C(=O)Nc2ccc3ncsc3c2)n1,test_scaffolds
CCn1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)n1,test_scaffolds
CCn1nc(C(=O)Nc2ccc3nc(C)sc3c2)cc1C,test_scaffolds
CCn1nc(C(=O)Nc2ccc3nc(SC)sc3c2)cc1C,test_scaffolds
CCn1nc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1C,test_scaffolds
CCn1nc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)cc1C,test_scaffolds
CCn1nc(C(=O)Nc2ccc3ncsc3c2)cc1C,test_scaffolds
CCn1nc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1C,test_scaffolds
CCn1nc(C(=O)N2CCc3ccccc3C2)cc1C,test_scaffolds
CS(=O)(=O)N1CCC(C(=O)Nc2nc3c(s2)CCCC3)CC1,test_scaffolds
CC(Oc1ccccc1Cl)C(=O)N1CCCCC1,test_scaffolds
CC1CCN(C(=O)C(C)Oc2ccccc2Cl)CC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)C(C)Oc2ccccc2Cl)CC1,test_scaffolds
Cc1ccc(C)c(OC(C)C(=O)N2CCCCC2)c1,test_scaffolds
Cc1ccc(C)c(OC(C)C(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
CCC(C(=O)NCc1ccco1)N(c1ccccc1)S(C)(=O)=O,test_scaffolds
CCC(C(=O)NCC1CCCO1)N(c1ccccc1)S(C)(=O)=O,test_scaffolds
CC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1,test_scaffolds
O=C(CCC1CCCC1)Nc1ccc(CC(=O)N2CCCC2)cc1,test_scaffolds
O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)C1CC1,test_scaffolds
O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1ccco1,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)CCCc2ccccc2)cc1,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
NC(=O)Cc1ccc(NC(=O)CCCc2ccccc2)cc1,test_scaffolds
NC(=O)Cc1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
NC(=O)Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1,test_scaffolds
COc1ccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1,test_scaffolds
Cc1ccccc1C(=O)Nc1ccc(CC(=O)NC2CC2)cc1,test_scaffolds
O=C(Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)NC1CC1,test_scaffolds
CCOc1ccccc1C(=O)Nc1ccc(CC(=O)NC2CC2)cc1,test_scaffolds
CCc1ccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1,test_scaffolds
O=C(Cc1ccc(NC(=O)c2c(F)cccc2F)cc1)NC1CC1,test_scaffolds
O=C(Cc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1)NC1CC1,test_scaffolds
O=C(Cc1ccc(NC(=O)c2ccccc2F)cc1)NC1CC1,test_scaffolds
O=C(Cc1ccc(NC(=O)c2ccc(F)cc2)cc1)NC1CC1,test_scaffolds
O=C(Cc1ccc(NC(=O)c2c(F)cccc2Cl)cc1)NC1CC1,test_scaffolds
O=C(Cc1ccc(NC(=O)c2cccc(F)c2)cc1)NC1CC1,test_scaffolds
Cc1cc(C)cc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)c1,test_scaffolds
COc1ccccc1C(=O)Nc1ccc(CC(=O)NC2CC2)cc1,test_scaffolds
COc1cccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)c1,test_scaffolds
O=C(Cc1ccc(NC(=O)c2ccccc2Cl)cc1)NC1CC1,test_scaffolds
Cc1ccc(C)c(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)c(C)c1,test_scaffolds
O=C(Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1)NC1CC1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1C,test_scaffolds
N#Cc1ccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1,test_scaffolds
CCOc1ccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1,test_scaffolds
O=C(Cc1ccc(NC(=O)c2ccc(F)c(F)c2)cc1)NC1CC1,test_scaffolds
O=C(Cc1ccc(NC(=O)c2ccccc2)cc1)NC1CC1,test_scaffolds
Cc1cccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)CCCc2ccccc2)cc1,test_scaffolds
CN(c1cccc(NC(=O)C2CCCCC2)c1)S(C)(=O)=O,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)C1CCCCC1,test_scaffolds
COCCNC(=O)Cc1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
Cc1c(CCC(=O)Nc2cccc(F)c2)c(=O)oc2cc(O)ccc12,test_scaffolds
O=C(c1cc2ccccc2[nH]1)N1CCCC(C(=O)N2CCCCC2)C1,test_scaffolds
COc1ccc2c(ccn2CCC(=O)Nc2cc(C)ccn2)c1,test_scaffolds
COc1cccc2cc(C(=O)Nc3ccncc3)oc12,test_scaffolds
COc1ccc2c(ccn2CCC(=O)Nc2ccc(C)cn2)c1,test_scaffolds
Cc1c(CCC(=O)Nc2ccc(F)cc2)c(=O)oc2cc(O)ccc12,test_scaffolds
Cc1cccc(NC(=O)c2ccc3nc(C(F)(F)F)[nH]c3c2)n1,test_scaffolds
Cn1c(=O)n(C)c2cc(CNCCc3ccc(Cl)cc3)ccc21,test_scaffolds
Clc1ccc(CCNCc2ccc3c(c2)OCCO3)cc1,test_scaffolds
COCCNc1c(C#N)c2c(c3nncn13)CN(C)CC2,test_scaffolds
O=S1(=O)c2ccccc2C(O)C(Cc2cccnc2)N1CCO,test_scaffolds
COc1ccc(-c2nc(C)c3c(C)c(C(N)=O)sc3n2)cc1,test_scaffolds
CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccccc1,test_scaffolds
Cc1ccc2nc(C)cc(NC(=O)c3cccnc3)c2c1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)N1CCN(CCc2ccncc2)CC1,test_scaffolds
COc1cc(OC)c2cc(C(=O)n3ccnc3)n(C)c2c1,test_scaffolds
c1ccc2nc(-c3nnc4sc(-c5cnccn5)nn34)ccc2c1,test_scaffolds
CC1CCc2sc3ncn4c(-c5cnccn5)nnc4c3c2C1,test_scaffolds
O=S(=O)(NCc1ccsc1)c1ccc2ccccc2c1,test_scaffolds
N#Cc1ccccc1NC(=O)c1cnc2c(Cl)cccc2c1O,test_scaffolds
N#Cc1ccccc1NC(=O)c1cnc2ccccc2c1O,test_scaffolds
Cc1occc1-c1nnc2sc(-c3cc4ccccc4[nH]3)nn12,test_scaffolds
COc1ccc(-c2nn3c(-c4cccnc4)nnc3s2)c(OC)c1,test_scaffolds
O=C(Nc1ccccn1)c1cnc2c(Cl)cccc2c1O,test_scaffolds
CCc1noc(C)c1-c1nn2c(-c3cccs3)nnc2s1,test_scaffolds
Cc1nc(-c2ccccc2)nc2sc(C(N)=O)c(C)c12,test_scaffolds
Cc1cccc(NC(=O)CCn2ccc3ccc(F)cc32)n1,test_scaffolds
COc1ccccc1NC(=O)c1cnc2c(Cl)cccc2c1O,test_scaffolds
COc1ccc2c(ccn2CCC(=O)Nc2ccc(Cl)cn2)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2cnc3ccc(F)cc3c2O)cc1,test_scaffolds
COC(=O)C1NS(=O)(=O)c2ccsc2C1=O,test_scaffolds
O=C(Nc1ccccn1)c1cnc2ccc(F)cc2c1O,test_scaffolds
COc1ccc(OC)c2[nH]c(C(=O)n3ccnc3)cc12,test_scaffolds
Fc1nc(F)c(Cl)c(NCc2cccnc2)c1F,test_scaffolds
Cn1c(CN2CCOCC2)nc2cc(NC(=O)c3ccco3)ccc21,test_scaffolds
NC(=O)CSc1nnc2c3c4c(sc3ncn12)CCC4,test_scaffolds
Fc1nc(F)c(Cl)c(NCc2cccnc2)c1Cl,test_scaffolds
O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)NC1CC1,test_scaffolds
CC(C)c1nc(OCC(=O)Nc2ccccc2)c(C#N)c2c1CCC2,test_scaffolds
CC(C)C(=O)Nc1ccc2c(c1)nc(CNC(=O)C1CCCO1)n2C,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)c1sc(C)nc1C)CC2,test_scaffolds
O=C(Nc1cccc(Cl)c1)N1CCN(CCc2ccncc2)CC1,test_scaffolds
COc1ccccc1NC(=O)c1cnc2ccc(F)cc2c1O,test_scaffolds
O=C(NCCN1CCOCC1)c1cc2cc(Cl)ccc2o1,test_scaffolds
COC(=O)c1sccc1NC(=O)Nc1cccnc1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
COC(=O)c1sccc1NC(=O)N1CCC2(CC1)OCCO2,test_scaffolds
C=CCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,test_scaffolds
CCOc1ccc(CC(=O)NCCN2CCOCC2)cc1,test_scaffolds
O=C(NCCCN1CCOCC1)c1csc2ccccc12,test_scaffolds
CCC1CCc2sc(C(=O)Nc3cc(C)on3)cc2C1,test_scaffolds
O=C(Cc1ccccc1F)NCCN1CCOCC1,test_scaffolds
Cc1cccc(OC(C)C(=O)N2CCC3(CC2)OCCO3)c1,test_scaffolds
O=C(Cc1ccccc1Cl)NCCN1CCOCC1,test_scaffolds
Cc1ccc(C)c(OCC(=O)N2CCCC(C)C2)c1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)C(C)C)CC1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2Cl)cc1,test_scaffolds
CC(NC(=O)Nc1ccccc1Br)C1CCCO1,test_scaffolds
CC1CCc2sc(C(=O)Nc3ccon3)cc2C1,test_scaffolds
CCC1CCc2sc(C(=O)Nc3ccon3)cc2C1,test_scaffolds
O=C(COc1cc(Cl)ccc1Cl)N1CCC2(CC1)OCCO2,test_scaffolds
COC(=O)c1ccc(NC(=O)NC(C)C2CCCO2)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)NC2CCC(C)CC2)cc1,test_scaffolds
O=C(Cc1ccccc1F)N1CCN(c2ccccc2F)CC1,test_scaffolds
CCCOc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
COc1cc(OC)c(C(=O)Nc2nncs2)cc1OC,test_scaffolds
O=C(COc1ccc(F)c(Cl)c1)Nc1nncs1,test_scaffolds
CCCOc1cccc(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
Cc1nnc(NC(=O)COc2ccc(F)cc2F)s1,test_scaffolds
Cc1nnc(NC(=O)C(C)Oc2cccc(Br)c2)s1,test_scaffolds
CCc1nnc(NC(=O)C(C)Oc2ccccc2C)s1,test_scaffolds
CCSc1nnc(NC(=O)COc2ccc(F)c(Cl)c2)s1,test_scaffolds
CCSc1nnc(NC(=O)C(C)Oc2ccccc2C)s1,test_scaffolds
Cc1ccc(C(=O)NCCCN2CCCC2=O)s1,test_scaffolds
CCCOc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(C(F)(F)F)s2)c1OC,test_scaffolds
CCc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)s1,test_scaffolds
Cc1ccccc1OCC(=O)Nc1nnc(C(F)(F)F)s1,test_scaffolds
COC(=O)c1sc(NC(=O)CCCc2ccccc2)nc1C,test_scaffolds
CC1CCc2c(C(=O)Nc3ccon3)csc2C1,test_scaffolds
NC(=O)c1sc2nc(C(F)F)cc(C(F)F)c2c1N,test_scaffolds
CCC(=O)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1,test_scaffolds
Cc1ccc(S(=O)(=O)C2C3CCCC2C3)cc1,test_scaffolds
CCCCn1c(NCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CC1(C)Cc2c(C#N)c(SCCC#N)nc(N3CCCC3)c2CO1,test_scaffolds
CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=O)c1cccs1,test_scaffolds
CCCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccs1,test_scaffolds
CCC(C)C(NC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)OC,test_scaffolds
COc1cccc2c(=O)[nH]c(-c3ccccc3)nc12,test_scaffolds
COc1cccc2c(=O)[nH]c(-c3ccc(C#N)cc3)nc12,test_scaffolds
COc1ccc(-c2nc3c(OC)cccc3c(=O)[nH]2)cc1,test_scaffolds
COC(=O)c1ccc2ncn(-c3ccccc3)c2c1,test_scaffolds
COC(=O)c1cccc2c1ncn2-c1ccccc1,test_scaffolds
COC(=O)c1cccc2ncn(-c3ccccc3)c12,test_scaffolds
Cn1c(=O)c2c(nc(N3CCCCC3)n2CCC#N)n(C)c1=O,test_scaffolds
CC1CN(CC(=O)c2c[nH]c3ccc(F)cc23)CC(C)O1,test_scaffolds
CC(C)(C)N(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccs1,test_scaffolds
CS(=O)(=O)N1CCC(C(=O)N2CCCc3ccccc32)CC1,test_scaffolds
CS(=O)(=O)N1CCC(C(=O)Nc2onc3c2CCC3)CC1,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)Nc2nc3c(s2)CCCC3)C1,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)Nc2sccc2C#N)C1,test_scaffolds
COC(=O)c1ccsc1NC(=O)C1CCCN(S(C)(=O)=O)C1,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)Nc2sccc2C(N)=O)C1,test_scaffolds
CNC(=O)c1ccsc1NC(=O)C1CCCN(S(C)(=O)=O)C1,test_scaffolds
Cc1cccc(NC(=O)C2CCCN(S(C)(=O)=O)C2)n1,test_scaffolds
COc1cc2ncn(-c3ccccc3)c2cc1OC,test_scaffolds
O=C(CNC(=O)C1CC1)NCC1(c2cccs2)CCCC1,test_scaffolds
O=C(CSc1ccc(NC(=O)c2ccco2)nn1)c1ccccc1,test_scaffolds
Cc1cc(NC(=O)Cn2cnc(-c3ccccc3)cc2=O)no1,test_scaffolds
CC(=O)N1CCN(C(=O)Cn2cnc(-c3ccccc3)cc2=O)CC1,test_scaffolds
Cc1ccc(-c2cc(=O)n(CC(=O)Nc3cc(C)on3)cn2)cc1,test_scaffolds
COc1ccc(-c2cc(=O)n(CC(=O)Nc3cc(C)on3)cn2)cc1,test_scaffolds
Cc1cc(NC(=O)Cn2cnc(-c3ccc(F)cc3)cc2=O)no1,test_scaffolds
COc1cc2nc3c(c(N)c2cc1OC)CCCC3,test_scaffolds
COc1ccc2[nH]cc(C(=O)CN3CC(C)OC(C)C3)c2c1,test_scaffolds
Cc1ccc2[nH]cc(C(=O)CN3CC(C)OC(C)C3)c2c1,test_scaffolds
Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1C1CCCCC1,test_scaffolds
COCCN(Cc1cc2ccccc2[nH]c1=O)C(=O)c1cccs1,test_scaffolds
CN(C(=O)c1ccco1)c1ccc2c(c1)nc1n2CCOC1,test_scaffolds
Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1C1CCCCC1,test_scaffolds
O=c1n(Cc2ccc(F)cc2)nc2n1-c1cc(Cl)ccc1OC2,test_scaffolds
Cn1c(=O)c2[nH]c(-c3ccc(C(F)(F)F)cc3)nc2n(C)c1=O,test_scaffolds
Cc1ccc(NC(=O)CCc2nc(-c3cccnc3)no2)cc1C,test_scaffolds
Cc1ccccc1N1CC(C(=O)Nc2ccc(C(N)=O)cc2)CC1=O,test_scaffolds
CN(C)C(=O)Cc1ccc(NS(=O)(=O)CCc2ccccc2)cc1,test_scaffolds
NC(=O)Cc1ccc(NS(=O)(=O)CCc2ccccc2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NS(=O)(=O)CCc2ccccc2)cc1,test_scaffolds
O=C(NCCNC(=O)C1CCCC1)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
Cc1cc(=O)[nH]c(SCc2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
COc1ccc(-c2cc(-c3ccsc3)c(C#N)c(=O)[nH]2)cc1OC,test_scaffolds
Cc1ccccc1OCCSc1nc(N)cc(=O)[nH]1,test_scaffolds
Cc1ccc(OCCSc2nc(N)cc(=O)[nH]2)cc1,test_scaffolds
O=C1CCN1C1(C(=O)NCc2ccccc2)CCCCC1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)c1,test_scaffolds
CCOCC(=O)Nc1ccccc1C(=O)Nc1nnc(CC)s1,test_scaffolds
COc1ccccc1CNC(=O)NCc1ccccc1OC,test_scaffolds
Cc1nc(NC(=O)C(C)N2CCN(c3ccccc3)CC2)sc1C,test_scaffolds
COc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
CC(=O)c1cnc(N2CCN(c3cccc(Cl)c3)CC2)nc1C,test_scaffolds
CCCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1c(S(=O)(=O)NCc2cccnc2)cnn1C,test_scaffolds
O=S(=O)(c1ccc(F)cc1F)N1CCc2ccccc21,test_scaffolds
C#CC(CC)(CC)NS(=O)(=O)c1cccc2cccnc12,test_scaffolds
COc1ccc(S(=O)(=O)NCC2CCCCC2)cc1OC,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)NCC2CCCCC2)cc1,test_scaffolds
CCn1c(SCC(=O)Nc2cccc(O)c2)nnc1-c1ccco1,test_scaffolds
CC(C)CSc1nc(O)cc(=O)n1Cc1ccccc1,test_scaffolds
Cn1c(O)c(C(c2ccccc2)c2ccccc2)c(=O)n(C)c1=O,test_scaffolds
COc1cc(NC(=O)c2ccc(F)cc2)c(C(=O)C2CC2)cc1OC,test_scaffolds
O=C(Nc1cc2c(cc1C(O)C1CC1)OCCO2)c1ccco1,test_scaffolds
Nc1cc(=O)[nH]c(N2CCN(Cc3ccccc3)CC2)n1,test_scaffolds
COCC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1,test_scaffolds
CCOCC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1,test_scaffolds
COC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1,test_scaffolds
COCC(=O)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,test_scaffolds
CCOCC(=O)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,test_scaffolds
COC(=O)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,test_scaffolds
COCC(=O)N1CCCc2ccc(NC(=O)CCC3CCCC3)cc21,test_scaffolds
COCC(=O)N1CCCc2ccc(NC(=O)C3CC3)cc21,test_scaffolds
CCc1cc(=O)n(CC(=O)NC2CCCC2)c(-n2nc(C)cc2C)n1,test_scaffolds
CCOC(=O)c1sc(Nc2cnn(C)c2C)nc1C(F)(F)F,test_scaffolds
Cc1cc(C(=O)NCC(F)F)c2c(C)nn(-c3ccccc3)c2n1,test_scaffolds
CCOC(=O)c1sc(N(CC2CCCO2)C(=O)C2CC2)nc1C,test_scaffolds
COc1ccc(CC(=O)Nc2nc3c(s2)CCC3)cc1C,test_scaffolds
COc1ccc(CC(=O)NCc2ccccc2)cc1C,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2ccc(C)c(C)c2)no1,test_scaffolds
CCOc1ccc(C(=O)OC(C)C(=O)Nc2cc(C)on2)cc1,test_scaffolds
Cc1cc(C)c(C)c(S(=O)(=O)N2CCCC2C(N)=O)c1C,test_scaffolds
Cc1c(C)c(C)c(S(=O)(=O)N2CCCC2C(N)=O)c(C)c1C,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2ccc(F)c(F)c2)no1,test_scaffolds
COc1ccc(-c2ccc(CCC(=O)NC3CC3)o2)cc1,test_scaffolds
CCCn1c(C)cc(C(=O)Cn2cnc3ccsc3c2=O)c1C,test_scaffolds
CCOc1ccc(C(=O)N2CCC(NC(=O)c3ccoc3)CC2)cc1,test_scaffolds
Cc1ccc(CN(Cc2ccccc2)Cc2ccncc2)s1,test_scaffolds
c1ccc(CN(Cc2ccncc2)Cc2cccc3nccnc23)cc1,test_scaffolds
Cc1c(CN(Cc2ccccn2)Cc2ccccc2Cl)cnn1C,test_scaffolds
Cc1nn(C)cc1CN(Cc1ccccn1)Cc1ccccc1Cl,test_scaffolds
Cc1ccsc1CN(Cc1ccccn1)CC(C)O,test_scaffolds
CCC(=O)OCCSc1nc2ccccc2o1,test_scaffolds
CCn1c(CN2CCN(C3CCCCC3)C(=O)C2)cnc1SC,test_scaffolds
Cc1nn(CCC(=O)NCCN2CCc3ccccc32)c(C)c1C,test_scaffolds
CCCN(CC1CCCO1)C(=O)c1ccc2nc(C)sc2c1,test_scaffolds
CCc1cc(C(=O)Nc2nc(C(C)=O)cs2)on1,test_scaffolds
Cc1ccsc1CN(CCCO)Cc1ccccn1,test_scaffolds
CC(Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NCc1cccnc1,test_scaffolds
O=S(=O)(Cc1ccc(Cl)c(Cl)c1)NCc1ccncc1,test_scaffolds
CCc1ccc(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)cc1,test_scaffolds
Cc1cccc2cc(CNCc3ccccc3F)c(=O)[nH]c12,test_scaffolds
Cn1c(-c2ccsc2)c(-c2ccsc2)nnc1=O,test_scaffolds
Cc1cc(OC(C)C(=O)N2CCC(C(N)=O)CC2)cc(C)c1Cl,test_scaffolds
O=C1NCCNC1Cc1ccccc1Br,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccccc2C)cc1,test_scaffolds
CC(=O)Nc1ccccc1OC(=O)c1ccc(C)cc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)CCC(=O)Nc2ccccc2)CC1,test_scaffolds
CC(C)NC(=O)c1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
CCCNC(=O)c1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
O=C(CCC(=O)N1CCCc2ccccc21)OCCc1ccccc1,test_scaffolds
CCNC(=O)c1ccccc1NC(=O)C1CCCCC1,test_scaffolds
CN(C)c1nc(N)nc(CSc2nnc3n2CCCCC3)n1,test_scaffolds
CC(=O)Nc1cccc(C(=O)NCCc2cccs2)c1,test_scaffolds
COc1ccccc1C(=O)OC(C)C(=O)Nc1cc(C)on1,test_scaffolds
CCNc1nc(SCC(=O)NCC2CCCO2)nc2ccccc12,test_scaffolds
CC(C)c1n[nH]c(SCC(=O)c2ccc(OC(F)F)cc2)n1,test_scaffolds
CC(C)(C)c1cc(NC(=O)CN2CCN(C(=O)C3CC3)CC2)on1,test_scaffolds
CC=Cc1cc(C(=O)Nc2nnc(CC)s2)cc(OC)c1OC,test_scaffolds
CCc1nnc(NC(=O)c2ccc(C)c(F)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(Br)cc2F)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(C(F)(F)F)cc2)s1,test_scaffolds
COc1ccc(OC)c(NC(=O)Cn2cnc3ccsc3c2=O)c1,test_scaffolds
CC(C)c1n[nH]c(SCC(=O)Nc2sccc2C#N)n1,test_scaffolds
COc1ccc(OCCNC(=O)Nc2ccc(F)cc2F)cc1,test_scaffolds
CC(=O)Nc1ccc(C(C)=O)cc1OCCOc1ccccc1F,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(OC)cc1OC,test_scaffolds
COc1ccc(-c2csc(NC(C)=O)n2)cc1F,test_scaffolds
COc1ccc2cc(C(=O)Nc3cccc(C(C)=O)c3)c(C)nc2c1,test_scaffolds
CCNc1nnc(SC2CC(C)OC2=O)s1,test_scaffolds
O=C(CCc1cccs1)Nc1nc2c(s1)CCC2,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(OC)c(Cl)cc1OC,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccccc1OC,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(C)ccc1OC,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(OC)ccc1OC,test_scaffolds
CNC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1nc2ccccc2s1,test_scaffolds
Cc1noc(C)c1CC(=O)N=c1[nH]c2ccccc2s1,test_scaffolds
Cc1nnc(SCc2cc(=O)n3c4c(sc3n2)CCCC4)n1C,test_scaffolds
CCc1nnc(NC(=O)c2cc(F)ccc2F)s1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(Cl)ccc1OC,test_scaffolds
CCC(OC(=O)c1ccc(C)cc1)C(=O)Nc1cc(C)on1,test_scaffolds
O=C(CCc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2n[nH]c(-c3ccc(F)cc3)n2)c1,test_scaffolds
Cc1ccc(OCCNc2ccc3nnnn3n2)c(C)c1,test_scaffolds
COc1cccc2sc(NC(=O)c3c(C)noc3C)nc12,test_scaffolds
CN(C)C(=O)CN1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C)CCOc2ccccc2C)c1C,test_scaffolds
COc1ccc(Cl)cc1CN1Cc2ccccc2CC1C(N)=O,test_scaffolds
CCc1noc(C)c1C(=O)Nc1nc2ccc(F)cc2s1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1nc2ccc(C)cc2s1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1nnc(Cc2ccccc2)s1,test_scaffolds
COc1ccc(NC(=O)Cn2cnc3ccsc3c2=O)c(OC)c1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1C(C)C,test_scaffolds
COc1ccc(OC)c(NC(=O)C(C)OC(=O)c2sccc2C)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
Cc1c(Cl)cccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
CCn1nc(C(=O)Nc2ccccc2C(N)=O)c2ccccc2c1=O,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)CCc1c(C)noc1C,test_scaffolds
COc1cc(CC(=O)NC2CCSc3ccccc32)ccc1C,test_scaffolds
O=C(COC(=O)c1ccoc1)Nc1ccccc1Oc1ccccc1,test_scaffolds
CN(C(=O)c1ccccc1NC(=O)c1ccncc1)C1CCCCC1,test_scaffolds
O=C(CC1CSc2nccc(=O)n21)NCc1ccc2c(c1)OCO2,test_scaffolds
O=C(CC1CSc2nccc(=O)n21)N1CCc2ccccc21,test_scaffolds
O=C(CC1CSc2nccc(=O)n21)Nc1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)CC1CSc2nccc(=O)n21,test_scaffolds
Cc1cccc(NC(=O)CC2CSc3nccc(=O)n32)c1,test_scaffolds
Cc1ccc(NC(=O)CC2CSc3nccc(=O)n32)cc1,test_scaffolds
CCc1ccccc1NC(=O)CC1CSc2nccc(=O)n21,test_scaffolds
CCc1ccc(NC(=O)CC2CSc3nccc(=O)n32)cc1,test_scaffolds
CC(C)c1ccc(NC(=O)CC2CSc3nccc(=O)n32)cc1,test_scaffolds
CCCCc1ccc(NC(=O)CC2CSc3nccc(=O)n32)cc1,test_scaffolds
O=C(CC1CSc2nccc(=O)n21)Nc1ccccc1F,test_scaffolds
O=C(CC1CSc2nccc(=O)n21)Nc1cccc(F)c1,test_scaffolds
O=C(CC1CSc2nccc(=O)n21)Nc1cccc(Cl)c1,test_scaffolds
O=C(CC1CSc2nccc(=O)n21)Nc1ccc(Cl)cc1,test_scaffolds
COc1ccccc1NC(=O)CC1CSc2nccc(=O)n21,test_scaffolds
COc1cccc(NC(=O)CC2CSc3nccc(=O)n32)c1,test_scaffolds
COc1ccc(NC(=O)CC2CSc3nccc(=O)n32)cc1,test_scaffolds
CCOc1ccccc1NC(=O)CC1CSc2nccc(=O)n21,test_scaffolds
CCOc1ccc(NC(=O)CC2CSc3nccc(=O)n32)cc1,test_scaffolds
CSc1ccccc1NC(=O)CC1CSc2nccc(=O)n21,test_scaffolds
CC(=O)c1ccc(NC(=O)CC2CSc3nccc(=O)n32)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)CC2CSc3nccc(=O)n32)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)CC2CSc3nccc(=O)n32)cc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)CC1CSc2nccc(=O)n21,test_scaffolds
O=C(CC1CSc2nccc(=O)n21)Nc1ccc(F)cc1F,test_scaffolds
O=C(CC1CSc2nccc(=O)n21)Nc1ccc(F)c(F)c1,test_scaffolds
O=C(CC1CSc2nccc(=O)n21)Nc1cc(F)ccc1F,test_scaffolds
O=C(CC1CSc2nccc(=O)n21)Nc1ccc(F)c(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)CC2CSc3nccc(=O)n32)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)CC2CSc3nccc(=O)n32)c1,test_scaffolds
Cc1ccc(NC(=O)CC2CSc3nccc(=O)n32)cc1C,test_scaffolds
Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,test_scaffolds
Cc1cc(C)cc(NC(=O)CC2CSc3nccc(=O)n32)c1,test_scaffolds
COc1ccc(NC(=O)CC2CSc3nccc(=O)n32)c(OC)c1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CC1CSc2nccc(=O)n21,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CC1CSc2nccc(=O)n21,test_scaffolds
Cc1ccc(NC(=O)CC2CSc3nccc(=O)n32)cc1F,test_scaffolds
COc1ccc(C)cc1NC(=O)CC1CSc2nccc(=O)n21,test_scaffolds
Cc1cc(C)c(NC(=O)CC2CSc3nccc(=O)n32)c(C)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CC2CSc3nccc(=O)n32)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CC2CSc3nccc(=O)n32)cc1,test_scaffolds
NC(=O)c1ccccc1NC(=O)CC1CSc2nccc(=O)n21,test_scaffolds
NC(=O)c1ccc(NC(=O)CC2CSc3nccc(=O)n32)cc1,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)N1CCCC1,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)N1CCc2ccccc21,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccccc1,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccccc1C,test_scaffolds
Cc1cccc(NC(=O)CC2CSc3nc(C)cc(=O)n32)c1,test_scaffolds
Cc1ccc(NC(=O)CC2CSc3nc(C)cc(=O)n32)cc1,test_scaffolds
CCc1ccccc1NC(=O)CC1CSc2nc(C)cc(=O)n21,test_scaffolds
CCc1ccc(NC(=O)CC2CSc3nc(C)cc(=O)n32)cc1,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccccc1F,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1cccc(F)c1,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccccc1Cl,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(Cl)cc1,test_scaffolds
COc1ccccc1NC(=O)CC1CSc2nc(C)cc(=O)n21,test_scaffolds
COc1ccc(NC(=O)CC2CSc3nc(C)cc(=O)n32)cc1,test_scaffolds
CCOc1ccccc1NC(=O)CC1CSc2nc(C)cc(=O)n21,test_scaffolds
CCOc1ccc(NC(=O)CC2CSc3nc(C)cc(=O)n32)cc1,test_scaffolds
CSc1ccccc1NC(=O)CC1CSc2nc(C)cc(=O)n21,test_scaffolds
CC(=O)c1ccc(NC(=O)CC2CSc3nc(C)cc(=O)n32)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)CC2CSc3nc(C)cc(=O)n32)c1,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1cc(F)ccc1F,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1cccc(C)c1C,test_scaffolds
Cc1ccc(NC(=O)CC2CSc3nc(C)cc(=O)n32)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)CC2CSc3nc(C)cc(=O)n32)c1,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(C)c(C)c1,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1cccc(Cl)c1C,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1cc(Cl)ccc1C,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(C)c(F)c1,test_scaffolds
Cc1cc(C)c(NC(=O)CC2CSc3nc(C)cc(=O)n32)c(C)c1,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccccc1C(N)=O,test_scaffolds
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
Cc1cnc2n(c1=O)C(CC(=O)N1CCCC1)CS2,test_scaffolds
Cc1cnc2n(c1=O)C(CC(=O)N1CCc3ccccc3C1)CS2,test_scaffolds
Cc1cnc2n(c1=O)C(CC(=O)N1CCc3ccccc31)CS2,test_scaffolds
Cc1cnc2n(c1=O)C(CC(=O)Nc1ccccc1)CS2,test_scaffolds
Cc1ccccc1NC(=O)CC1CSc2ncc(C)c(=O)n21,test_scaffolds
Cc1cccc(NC(=O)CC2CSc3ncc(C)c(=O)n32)c1,test_scaffolds
Cc1ccc(NC(=O)CC2CSc3ncc(C)c(=O)n32)cc1,test_scaffolds
CCc1ccccc1NC(=O)CC1CSc2ncc(C)c(=O)n21,test_scaffolds
CCc1ccc(NC(=O)CC2CSc3ncc(C)c(=O)n32)cc1,test_scaffolds
Cc1cnc2n(c1=O)C(CC(=O)Nc1ccccc1F)CS2,test_scaffolds
Cc1cnc2n(c1=O)C(CC(=O)Nc1cccc(F)c1)CS2,test_scaffolds
Cc1cnc2n(c1=O)C(CC(=O)Nc1ccc(F)cc1)CS2,test_scaffolds
Cc1cnc2n(c1=O)C(CC(=O)Nc1ccccc1Cl)CS2,test_scaffolds
Cc1cnc2n(c1=O)C(CC(=O)Nc1cccc(Cl)c1)CS2,test_scaffolds
Cc1cnc2n(c1=O)C(CC(=O)Nc1ccc(Cl)cc1)CS2,test_scaffolds
COc1ccccc1NC(=O)CC1CSc2ncc(C)c(=O)n21,test_scaffolds
COc1cccc(NC(=O)CC2CSc3ncc(C)c(=O)n32)c1,test_scaffolds
CCOc1ccccc1NC(=O)CC1CSc2ncc(C)c(=O)n21,test_scaffolds
CCOc1ccc(NC(=O)CC2CSc3ncc(C)c(=O)n32)cc1,test_scaffolds
CSc1ccccc1NC(=O)CC1CSc2ncc(C)c(=O)n21,test_scaffolds
CC(=O)c1ccc(NC(=O)CC2CSc3ncc(C)c(=O)n32)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)CC2CSc3ncc(C)c(=O)n32)c1,test_scaffolds
Cc1cnc2n(c1=O)C(CC(=O)Nc1ccc(F)cc1F)CS2,test_scaffolds
Cc1cnc2n(c1=O)C(CC(=O)Nc1cc(F)ccc1F)CS2,test_scaffolds
Cc1cccc(NC(=O)CC2CSc3ncc(C)c(=O)n32)c1C,test_scaffolds
Cc1ccc(NC(=O)CC2CSc3ncc(C)c(=O)n32)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)CC2CSc3ncc(C)c(=O)n32)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)CC1CSc2ncc(C)c(=O)n21,test_scaffolds
Cc1cc(C)cc(NC(=O)CC2CSc3ncc(C)c(=O)n32)c1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CC1CSc2ncc(C)c(=O)n21,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CC1CSc2ncc(C)c(=O)n21,test_scaffolds
Cc1ccc(NC(=O)CC2CSc3ncc(C)c(=O)n32)cc1Cl,test_scaffolds
Cc1ccc(NC(=O)CC2CSc3ncc(C)c(=O)n32)cc1F,test_scaffolds
COc1ccc(C)cc1NC(=O)CC1CSc2ncc(C)c(=O)n21,test_scaffolds
Cc1cc(C)c(NC(=O)CC2CSc3ncc(C)c(=O)n32)c(C)c1,test_scaffolds
Cc1cnc2n(c1=O)C(CC(=O)Nc1ccccc1C(N)=O)CS2,test_scaffolds
Cc1cnc2n(c1=O)C(CC(=O)Nc1ccc(C(N)=O)cc1)CS2,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)N1CCCC1,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)N1CCc2ccccc21,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccccc1,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccccc1C,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1cccc(C)c1,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(C)cc1,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccccc1CC,test_scaffolds
CCc1ccc(NC(=O)CC2CSc3nc(CC)cc(=O)n32)cc1,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccccc1F,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1cccc(F)c1,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(F)cc1,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccccc1Cl,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1cccc(Cl)c1,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(Cl)cc1,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccccc1OC,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1cccc(OC)c1,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(OC)cc1,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1cccc(C)c1C,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(C)cc1C,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1cc(C)ccc1C,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(C)c(C)c1,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1c(C)cccc1C,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1cc(C)cc(C)c1,test_scaffolds
CCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(C)c(F)c1,test_scaffolds
CCCc1cc(=O)n2c(n1)SCC2CC(=O)N1CCCC1,test_scaffolds
CCCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccccc1,test_scaffolds
CCCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccccc1C,test_scaffolds
CCCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1cccc(C)c1,test_scaffolds
CCCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(C)cc1,test_scaffolds
CCCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccccc1F,test_scaffolds
CCCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1cccc(F)c1,test_scaffolds
CCCc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(F)cc1,test_scaffolds
CC(C)c1cc(=O)n2c(n1)SCC2CC(=O)N1CCCC1,test_scaffolds
CC(C)c1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21,test_scaffolds
Cc1cccc(NC(=O)CC2CSc3nc(C(C)C)cc(=O)n32)c1,test_scaffolds
CC(C)c1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccccc1F,test_scaffolds
CC(C)c1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(F)cc1,test_scaffolds
CC(C)(C)c1cc(=O)n2c(n1)SCC2CC(=O)N1CCCC1,test_scaffolds
Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCCC1)CS2,test_scaffolds
Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCc3ccccc31)CS2,test_scaffolds
Cc1nc2n(c(=O)c1C)C(CC(=O)Nc1ccccc1)CS2,test_scaffolds
Cc1ccccc1NC(=O)CC1CSc2nc(C)c(C)c(=O)n21,test_scaffolds
Cc1cccc(NC(=O)CC2CSc3nc(C)c(C)c(=O)n32)c1,test_scaffolds
Cc1ccc(NC(=O)CC2CSc3nc(C)c(C)c(=O)n32)cc1,test_scaffolds
CCc1ccccc1NC(=O)CC1CSc2nc(C)c(C)c(=O)n21,test_scaffolds
CCc1ccc(NC(=O)CC2CSc3nc(C)c(C)c(=O)n32)cc1,test_scaffolds
Cc1nc2n(c(=O)c1C)C(CC(=O)Nc1ccccc1F)CS2,test_scaffolds
Cc1nc2n(c(=O)c1C)C(CC(=O)Nc1cccc(F)c1)CS2,test_scaffolds
Cc1nc2n(c(=O)c1C)C(CC(=O)Nc1ccc(F)cc1)CS2,test_scaffolds
Cc1nc2n(c(=O)c1C)C(CC(=O)Nc1ccccc1Cl)CS2,test_scaffolds
Cc1nc2n(c(=O)c1C)C(CC(=O)Nc1cccc(Cl)c1)CS2,test_scaffolds
Cc1nc2n(c(=O)c1C)C(CC(=O)Nc1ccc(Cl)cc1)CS2,test_scaffolds
COc1ccccc1NC(=O)CC1CSc2nc(C)c(C)c(=O)n21,test_scaffolds
COc1cccc(NC(=O)CC2CSc3nc(C)c(C)c(=O)n32)c1,test_scaffolds
COc1ccc(NC(=O)CC2CSc3nc(C)c(C)c(=O)n32)cc1,test_scaffolds
Cc1cccc(NC(=O)CC2CSc3nc(C)c(C)c(=O)n32)c1C,test_scaffolds
Cc1ccc(NC(=O)CC2CSc3nc(C)c(C)c(=O)n32)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)CC2CSc3nc(C)c(C)c(=O)n32)c1,test_scaffolds
Cc1ccc(NC(=O)CC2CSc3nc(C)c(C)c(=O)n32)cc1C,test_scaffolds
Cc1cccc(C)c1NC(=O)CC1CSc2nc(C)c(C)c(=O)n21,test_scaffolds
Cc1cc(C)cc(NC(=O)CC2CSc3nc(C)c(C)c(=O)n32)c1,test_scaffolds
Cc1ccc(NC(=O)CC2CSc3nc(C)c(C)c(=O)n32)cc1F,test_scaffolds
CCc1c(C)nc2n(c1=O)C(CC(=O)N1CCCC1)CS2,test_scaffolds
CCc1c(C)nc2n(c1=O)C(CC(=O)Nc1ccccc1)CS2,test_scaffolds
CCc1c(C)nc2n(c1=O)C(CC(=O)Nc1ccccc1C)CS2,test_scaffolds
CCc1c(C)nc2n(c1=O)C(CC(=O)Nc1cccc(C)c1)CS2,test_scaffolds
CCc1c(C)nc2n(c1=O)C(CC(=O)Nc1ccc(C)cc1)CS2,test_scaffolds
CCc1c(C)nc2n(c1=O)C(CC(=O)Nc1ccccc1F)CS2,test_scaffolds
CCc1c(C)nc2n(c1=O)C(CC(=O)Nc1cccc(F)c1)CS2,test_scaffolds
CCc1c(C)nc2n(c1=O)C(CC(=O)Nc1ccc(F)cc1)CS2,test_scaffolds
COC(=O)COC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
CC(NC(=O)C1CC(=O)Nc2cc(F)ccc21)c1cccs1,test_scaffolds
COc1ccccc1CCNC(=O)c1nccnc1N,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)Nc3cc(F)ccc32)cn1,test_scaffolds
NC(=O)NC(CC(=O)N=c1[nH]c2ccccc2[nH]1)c1cccs1,test_scaffolds
COc1ccc(-c2noc(CCC(=O)N3CCCCCC3)n2)cc1,test_scaffolds
CCC(C)NC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
O=C(NCCC1=CCCCC1)c1cccc(N2CCCS2(=O)=O)c1,test_scaffolds
Cc1nnc(NC(=O)Cc2ccc3c(c2)CCO3)s1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccccc1Cl,test_scaffolds
O=C(c1cccc(N2CCCS2(=O)=O)c1)N1CCCC1,test_scaffolds
O=C(c1ccc(Cn2cccn2)cc1)N1CCN(c2ccccc2)CC1,test_scaffolds
Nc1nccnc1C(=O)NCCc1ccc(C(F)(F)F)cc1,test_scaffolds
CN(Cc1ccco1)C(=O)c1c[nH]nc1-c1ccc(F)cc1,test_scaffolds
CC(OC(=O)c1nccnc1N)C(=O)N1CCc2ccccc2C1,test_scaffolds
Nc1nccnc1C(=O)OCc1cn2cc(Cl)ccc2n1,test_scaffolds
COc1ccc(CCNC(=O)c2nccnc2N)cc1OC,test_scaffolds
O=C(CCc1ncc(-c2c(F)cccc2F)o1)Nc1nccs1,test_scaffolds
O=C1CC(C(=O)Nc2nccs2)c2ccc(F)cc2N1,test_scaffolds
Cn1ccnc1SCc1csc(-c2ccc3c(c2)OCO3)n1,test_scaffolds
N#CC1(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)CCCC1,test_scaffolds
O=C(NCc1ccccc1)NCc1cccc(Cl)c1,test_scaffolds
O=C1COc2ccc(C(=O)Nc3ccccc3F)cc2N1,test_scaffolds
CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
COc1cc(C)c(CN2CCN(C(=O)NC(C)(C)C)CC2)cc1OC,test_scaffolds
O=C(NCCc1cccs1)c1cnn(-c2ccccc2)n1,test_scaffolds
CCCC(=O)Nc1nc(-c2ccccc2)c(C(C)=O)s1,test_scaffolds
Cc1cc(C(=O)N2CCN(CC=Cc3ccccc3)CC2)c(C)s1,test_scaffolds
CC1(C(=O)OC(C(N)=O)c2ccccc2)CC1(Cl)Cl,test_scaffolds
NC(=O)C(Sc1nnnn1-c1ccc(O)cc1)c1ccccc1,test_scaffolds
CC(C)c1ccc(CCNC(=O)c2nccnc2N)cc1,test_scaffolds
CC(C)c1cc(C(=O)Nc2cccc(C(N)=O)c2)c2ccccc2n1,test_scaffolds
Cc1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)no1,test_scaffolds
CC(=O)N1CCc2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)ccc21,test_scaffolds
Cc1cccc(-n2nnnc2SC(C(N)=O)c2ccccc2)c1C,test_scaffolds
Cc1cnc(NC(=O)C2CC3CCCC(C2)C3=O)s1,test_scaffolds
COc1ccc(C(=O)OC(C)C(=O)Nc2cc(C)on2)cc1,test_scaffolds
N#Cc1ccc(OCC(O)Cn2nnn(-c3ccccc3)c2=O)cc1,test_scaffolds
O=C(Cc1csc(-c2ccccn2)n1)NCc1cccc(Cl)c1,test_scaffolds
CC(NC(=O)Cc1csc(-c2ccccn2)n1)c1ccccc1,test_scaffolds
CC(C)c1n[nH]c(SCC(=O)c2cccc(Br)c2)n1,test_scaffolds
Cc1cc(NC(=O)CSc2nnc(NC(C)C)s2)n(C)n1,test_scaffolds
CC(NC(=O)CSc1nnc(-c2ccco2)n1N)c1cccs1,test_scaffolds
N#Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2N)cc1,test_scaffolds
O=C(CSc1nncn1Cc1ccco1)c1ccc2c(c1)CCC2,test_scaffolds
Cc1ccc(C(=O)NCC(=O)NCc2ccncc2)cc1C,test_scaffolds
CCNC(=O)COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccccc2SC(F)F)n[nH]1,test_scaffolds
CN(CCOc1cccc(Cl)c1)c1ncccc1C#N,test_scaffolds
Nc1cc(C(=O)OCC(=O)Nc2ccon2)ccc1Cl,test_scaffolds
CC1CN(CC(=O)Nc2cc(Cl)ccc2C#N)CC(C)O1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(F)cc2Cl)CC(C)O1,test_scaffolds
Cn1ccnc1SCc1nc(-c2cccc(C(F)(F)F)c2)no1,test_scaffolds
O=C(CNC(=O)c1cccs1)Nc1cccc(C(=O)NC2CC2)c1,test_scaffolds
O=C(Cc1csc(-c2ccccn2)n1)NCc1ccccc1F,test_scaffolds
Cc1nn(C)c(C)c1C(=O)Nc1nc2ccccc2s1,test_scaffolds
COCCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
CN(CCCC(=O)Nc1ccccc1)S(=O)(=O)c1cccs1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(SC)cc2)s1,test_scaffolds
O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1ccncc1,test_scaffolds
CC1CC(=O)c2c(OCC(=O)N3CCCCC3C)ccc(F)c21,test_scaffolds
CC1CCN(C(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)CC1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OC(C)C)cc2)s1,test_scaffolds
CC(Sc1nnc(NC2CC2)s1)C(=O)NC1CCCCC1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(F)cc2Cl)CC(C)O1,test_scaffolds
Cc1csc(NC(=O)C2CC3CCCC(C2)C3=O)n1,test_scaffolds
COc1cc(Cl)c(NC(=O)c2c(C)noc2C)cc1OC,test_scaffolds
Cc1csc(=O)n1CCOC(=O)C12CC3CC(CC(O)(C3)C1)C2,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
CCc1cc2c(SCC(=O)Nc3ccon3)ncnc2s1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1ccc(OC(F)F)cc1,test_scaffolds
COc1ccc(C(=O)NCc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CN2CCN(C(C)=O)CC2)c1,test_scaffolds
CC(Sc1ncnc2c1cnn2C)C(=O)NCCC1=CCCCC1,test_scaffolds
Cc1nc(-c2ccc(CCNC(=O)c3ccc(=O)[nH]c3)s2)cs1,test_scaffolds
COC(=O)c1sc2nc(CN(C)Cc3ccco3)[nH]c(=O)c2c1C,test_scaffolds
CCc1n[nH]c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)n1,test_scaffolds
O=C(c1nn(-c2ccc(F)cc2)c2c1CCCC2)N1CCOCC1,test_scaffolds
Cc1csc(NC(=O)CSc2ccc(C(F)(F)F)cn2)n1,test_scaffolds
COc1ccc2cc(C(=O)NCCc3ccco3)c(C)nc2c1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
CCCSc1nnc(SCC(=O)c2ccc[nH]2)s1,test_scaffolds
CC(C)CNc1nnc(SCC(=O)c2ccc[nH]2)s1,test_scaffolds
CC(c1ccccc1)N(C)CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
Cc1ccsc1CN(C)CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,test_scaffolds
CC(Sc1nnc(-c2ccc[nH]2)o1)C(=O)c1ccc(F)c(F)c1,test_scaffolds
O=C(CCc1ccsc1)NCc1ccc(NC(=O)C2CC2)cc1,test_scaffolds
CCn1c(C)cc(C(=O)CSc2nnc(-c3ccncc3)o2)c1C,test_scaffolds
C=CCN(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccccc1,test_scaffolds
Cc1cccc(S(=O)(=O)N(CC(=O)NC2CC2)c2ccccc2)c1,test_scaffolds
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NC1CC1,test_scaffolds
COc1ccc(CNC(=O)C(C)NC(C)c2ccc(F)cc2)cc1,test_scaffolds
CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
COc1ccc(OCC(=O)Nc2ccc3oc(C)nc3c2)cc1,test_scaffolds
O=C(CSc1nnc(C2CC2)o1)NC1CCCCCC1,test_scaffolds
O=C(NCCc1ccc(F)cc1)c1ccc2c(=O)[nH][nH]c(=O)c2c1,test_scaffolds
CCc1cccc(NC(=O)CCn2cnc3ccccc3c2=O)c1,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(-n2cncn2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cc3ccc(F)cc3nc2C)cc1,test_scaffolds
Cc1cc(C)c(C(C)NC(=O)Cn2cnc3ccccc3c2=O)cc1C,test_scaffolds
C=CCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
O=C(Nc1cccc2cccnc12)c1ccc2nccnc2c1,test_scaffolds
O=C(COc1ccc(F)cc1)Nc1cccc2cccnc12,test_scaffolds
CCOc1cc2ccccc2cc1C(=O)NCc1ccccn1,test_scaffolds
CCOc1ccc2nc(NC(=O)c3occc3C)sc2c1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)c2c(C)noc2C(C)C)c1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCCC1c1nnc2ccccn12,test_scaffolds
O=C(NCc1nnc2n1CCC2)c1cc2ccccc2s1,test_scaffolds
O=S(=O)(c1ccccc1)N1CCN(c2nccs2)CC1,test_scaffolds
O=S(=O)(c1cccc(F)c1)N1CCN(c2nccs2)CC1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N2CCN(c3nccs3)CC2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCN(c3nccs3)CC2)cc1C,test_scaffolds
N#Cc1ccc(S(=O)(=O)N2CCN(c3nccs3)CC2)cc1,test_scaffolds
COCCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
O=C1CCCN1CCCNS(=O)(=O)c1ccc2c(c1)CCC2,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCCCN1CCCC1=O,test_scaffolds
C=CCNc1nc(-c2ccc(SC)c(NC(C)=O)c2)cs1,test_scaffolds
CNc1nc(-c2ccc(CCNS(C)(=O)=O)cc2)cs1,test_scaffolds
CNc1nc(-c2ccc(SC)c(NC(C)=O)c2)cs1,test_scaffolds
Oc1ccc(-c2csc(-c3ccc(O)cc3)n2)cc1,test_scaffolds
CC(C(=O)Nc1nccs1)n1c(=O)oc2ccccc21,test_scaffolds
Cc1csc(NC(=O)C(C)n2c(=O)oc3ccccc32)n1,test_scaffolds
Cc1nc(NCc2nnc3ccccn23)c2c3c(sc2n1)CCC3,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCCOc2ccccc2)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NC(C)c2ccccc2Cl)c1,test_scaffolds
O=C(CSc1ccccc1F)Nc1ccnn1Cc1ccccc1,test_scaffolds
Cc1cnc(NC(=O)C(C)n2c(=O)oc3ccccc32)s1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NCc2ccc(F)cc2)n(C)c1,test_scaffolds
Cc1ccc(OC(C)C(=O)NC2CCSc3ccc(F)cc32)cc1,test_scaffolds
C=CCN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccccc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1,test_scaffolds
CCOc1ccccc1OCC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
COCc1ccc(C(=O)N2CCCC2c2ccc(OC)cc2)cc1,test_scaffolds
Cc1nnc(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)s1,test_scaffolds
N#Cc1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)C(C)N2CCN(C(=O)C(C)C)CC2)cc1,test_scaffolds
CCc1ccc(NC(=O)C(C)N2CCN(C(=O)C(C)C)CC2)cc1,test_scaffolds
COc1ccc(C(C)=O)cc1CN1Cc2ccccc2CC1C(N)=O,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2ccc(Cl)cc2)c1,test_scaffolds
COC(=O)c1cc(CNC(=O)c2cc(C(C)=O)c[nH]2)ccc1OC,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCCOc2cccc(C)c2)c1,test_scaffolds
O=C(Cn1nc(-c2cccs2)oc1=O)c1ccc2c(c1)OCO2,test_scaffolds
O=C(NCc1nnc2n1CCC2)c1ccc(C(=O)c2ccccc2)cc1,test_scaffolds
Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1CC(F)(F)F,test_scaffolds
C=CCn1c(SCc2cc(-c3ccco3)on2)nnc1C1CC1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)CCn1cncn1,test_scaffolds
N#Cc1ccccc1NC(=O)C1Cc2cc(Cl)ccc2O1,test_scaffolds
Cc1cc(F)ccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
CNc1nnc(SC(C)c2nnc(-c3ccc(OC)cc3)o2)s1,test_scaffolds
COc1ccc(Br)cc1Cn1cnc2c(cnn2C)c1=O,test_scaffolds
O=C(CN1CCN(C(=O)c2ccsc2)CC1)Nc1ccc(F)cc1,test_scaffolds
Cc1nc(-c2ccccn2)sc1C(=O)N1CCC(C)CC1,test_scaffolds
Cc1noc(C)c1COc1cccc(C(=O)NC2CCC(O)CC2)c1,test_scaffolds
NC(=O)C1CN(C(=O)c2cc3ccccc3o2)c2ccccc2O1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(F)cc2F)CC(C)O1,test_scaffolds
CS(=O)(=O)N1CCN(CC(=O)Nc2ccccc2C#N)CC1,test_scaffolds
Cc1nn(Cc2ccccc2)c2sc(C(=O)N3CCC3)cc12,test_scaffolds
CCn1cnnc1SC(C)C(=O)Nc1ncnc2nc[nH]c12,test_scaffolds
O=C(Nc1ccc(SC(F)F)cc1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)C1CC=CCC1,test_scaffolds
CCOC(=O)c1[nH]c(C)c(C(=O)CN2CCN(C(C)=O)CC2)c1C,test_scaffolds
Cc1nnc(SCC(=O)c2c(N)n(C)c(=O)[nH]c2=O)s1,test_scaffolds
CCn1c(C)cc(C(=O)Cn2cnc3ccsc3c2=O)c1C,test_scaffolds
CC(Sc1nc(C(C)C)n[nH]1)C(=O)c1ccc(F)c(F)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)OCC(=O)NCc2ccccc2)c1,test_scaffolds
COc1ccccc1-c1cc(COC(=O)c2cc(C(C)=O)c[nH]2)on1,test_scaffolds
COCCn1c(C)cc(C(=O)Cn2cnc3ccsc3c2=O)c1C,test_scaffolds
NC(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,test_scaffolds
O=C1CN(S(=O)(=O)c2cccc3ccccc23)c2ccccc2N1,test_scaffolds
NC(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)NCC1CCCO1,test_scaffolds
Cc1cc(C)c2nc(NC(=O)c3cnn(C)c3)sc2c1,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)NCCc1cccs1,test_scaffolds
Cc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1F,test_scaffolds
CCOc1ccc2nc(NC(=O)c3cnn(C)c3)sc2c1,test_scaffolds
COc1cc(CO)ccc1OCCOc1ccccc1Cl,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)c2ccc[nH]c2=O)CC1,test_scaffolds
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NCCc1cccs1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
CC(C)C(=O)N1CCN(C(C)C(=O)Nc2cccc(C#N)c2)CC1,test_scaffolds
CC(C)c1n[nH]c(SCC(=O)c2ccc(C#N)cc2)n1,test_scaffolds
CC(=O)c1c(SC(C)C(=O)NCC2CCCO2)nc(=O)[nH]c1C,test_scaffolds
N#Cc1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(C#N)cc1,test_scaffolds
CCOc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC,test_scaffolds
CC(=O)c1cccc(OCC(=O)N2CCc3sccc3C2)c1,test_scaffolds
Cc1nc(C(=O)NC2CCCC2)nn1-c1ccc(F)cc1,test_scaffolds
O=C(CSc1nncn1Cc1ccco1)N1CCc2ccccc21,test_scaffolds
Cc1ccc(SCCNC(=O)c2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(OC)c(F)c2)s1,test_scaffolds
COc1cccc(CC(=O)N(C)Cc2ccc(OC)cc2OC)c1,test_scaffolds
COc1ccc(CC(=O)NCC(C)(C)N2CCOCC2)cc1F,test_scaffolds
CCOc1ccccc1OCc1cc(=O)n2ccsc2n1,test_scaffolds
CS(=O)(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1,test_scaffolds
CC(Sc1nnnn1C)C(=O)NCc1ccc(Cl)cc1,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)N(C)Cc1cccc(F)c1,test_scaffolds
CC(C)C(=O)N1CCN(C(C)C(=O)Nc2ccc(F)cc2F)CC1,test_scaffolds
CC(C(=O)Nc1ccc(Cl)cc1)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
COc1ccc(NC(=O)C(C)N2CCN(S(C)(=O)=O)CC2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2c(C)noc2C)c(C(F)(F)F)c1,test_scaffolds
c1cc(-c2noc(CSc3nnc4n3CCCCC4)n2)cs1,test_scaffolds
O=C1CN(C(=O)c2cnn(Cc3ccccc3)c2)c2ccccc2N1,test_scaffolds
O=C(OCc1nnc(-c2cccs2)o1)c1ccsc1,test_scaffolds
Cc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c(O)c1,test_scaffolds
CCSc1nnc(NC(=O)Cn2c(C)csc2=O)s1,test_scaffolds
c1cnc(N2CCN(Cc3nc(-c4ccsc4)no3)CC2)nc1,test_scaffolds
COc1ccccc1OCc1cc(=O)n2ccsc2n1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccc(F)cc2F)c1C,test_scaffolds
C=CCN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccccc1,test_scaffolds
COc1ccc(NC(=O)C(C)N2CC(C)OC(C)C2)cc1OC,test_scaffolds
O=C(OC1CCOC1=O)c1ccc(-c2ccccc2F)o1,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCc2ccccc2C1,test_scaffolds
COc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,test_scaffolds
Cc1ccsc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)c(C)n1C1CC1,test_scaffolds
Cc1ccc(CNC(=O)Cc2csc(-c3ccccn3)n2)cc1,test_scaffolds
O=C(Nc1cc(C(F)(F)F)ccc1-n1cccn1)c1ccncc1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1ccc(F)cc1Cl,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)csc2=O)c(O)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)C2Cc3cc(Cl)ccc3O2)c1,test_scaffolds
N#Cc1cccc(CN2Cc3ccccc3CC2C(N)=O)c1,test_scaffolds
Fc1cc2c(c(CSc3nnc4ccccn34)c1)OCOC2,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccccc2F)c(OC)c1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NCc1ccccc1OC(F)F,test_scaffolds
COc1ccc(CC(=O)NCc2ccccc2OC(F)F)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cc3cc(C)ccc3nc2C)c1,test_scaffolds
COc1ccccc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccc(OC(F)F)cc1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)c(O)c1,test_scaffolds
CC1CN(CC(=O)N2CCc3ccccc3C2)CC(C)O1,test_scaffolds
Cc1nc2cc(NC(=O)CNC(=O)c3ccccc3F)ccc2o1,test_scaffolds
Cc1csc(C(C#N)C(=O)CSc2nnnn2C)n1,test_scaffolds
O=C(Cc1nn2c(=O)[nH]c3ccccc3c2nc1=O)c1ccc[nH]1,test_scaffolds
O=C(Cc1nn2cnc3ccccc3c2nc1=O)c1ccccc1F,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(Br)cc1)N1CCCC1,test_scaffolds
O=C(CNS(=O)(=O)c1cccc(Cl)c1Cl)N1CCCC1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
CC(C)c1cc(=O)oc2cc(OCc3nc(N)nc(N)n3)ccc12,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)c1cc(F)cc(F)c1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1nnc(-c2ccccc2)s1,test_scaffolds
O=c1c2ccccc2nnn1Cc1csc(-c2cccs2)n1,test_scaffolds
Cc1ccoc1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1,test_scaffolds
CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1Cl,test_scaffolds
Cc1nc(-c2ccc(CNC(=O)c3cccc4ncccc34)o2)cs1,test_scaffolds
CC(NC(=O)c1ccc2ccccc2n1)c1ccc(-n2cncn2)cc1,test_scaffolds
Cc1ccccc1OCCN(C)c1ncccc1C#N,test_scaffolds
CC1Oc2ccc(NC(=O)c3cnc4ccccc4n3)cc2NC1=O,test_scaffolds
Cc1cc(C)cc(-c2nnc(SC(C)C(=O)N3CCOCC3)o2)c1,test_scaffolds
NC(=O)Cc1csc(NC(=O)c2cc3c(s2)CCCCC3)n1,test_scaffolds
N#Cc1ccccc1NC(=O)Cn1ccc2ccccc21,test_scaffolds
CCCc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,test_scaffolds
COc1ccc(OCC(=O)NCCc2nc3ccccc3s2)cc1,test_scaffolds
N#Cc1ccc(OCC(=O)Nc2ccnn2C2CCCC2)cc1,test_scaffolds
Cc1cccc(NC(=O)CN2CCN(C(=O)CC(C)C)CC2)c1C,test_scaffolds
CCc1[nH]c(C(=O)N2CCOCC2)c(C)c1C(=O)OC,test_scaffolds
Cc1cc(C)c(S(=O)(=O)NCC(=O)N2CCCC2)c(C)c1,test_scaffolds
COc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1OC,test_scaffolds
Cc1cc(C)c(NC(=O)CCc2ccc3c(c2)OCCO3)c(C)c1,test_scaffolds
CC(=O)NC(C(=O)Nc1ccc2oc(C)nc2c1)C(C)C,test_scaffolds
O=C(CC12CC3CC(CC(O)(C3)C1)C2)Nc1nccs1,test_scaffolds
c1c[nH]c(-c2nnc(SCc3cc(-c4ccco4)on3)o2)c1,test_scaffolds
CC(C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCc2ccccc2C1,test_scaffolds
Cc1csc(SCc2nc3ccccc3c(=O)n2CC(N)=O)n1,test_scaffolds
Cc1cccc(OCCN(C)c2ncccc2C#N)c1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)c2c(C)noc2C(C)C)c1,test_scaffolds
Cc1nc(SCCC(N)=O)c2c(-c3cccs3)csc2n1,test_scaffolds
COc1ccc(C(=O)NCCc2cccs2)cn1,test_scaffolds
Cc1ccoc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
Cn1c(N2CCN(Cc3cccs3)CC2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
c1ccc2c(CN3CCN(c4ccc5nnnn5n4)CC3)cccc2c1,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)N(C)Cc1ccccc1,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)c1ccc(Cl)cc1,test_scaffolds
CC1CN(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCO1,test_scaffolds
CC(=O)NCc1ccc(-c2csc(NC(=O)CCC(C)C)n2)cc1,test_scaffolds
Cc1cc(C(=O)Cn2nnn(-c3cccs3)c2=O)c(C)s1,test_scaffolds
CC(=O)NCc1ccc(-c2csc(NC(=O)CC(C)(C)C)n2)cc1,test_scaffolds
O=C(CN1CCOCC1)N1c2ccccc2NC(=O)C12CCCC2,test_scaffolds
CN(CCOc1ccc(F)cc1)C(=O)c1ccc(-n2cccn2)cc1,test_scaffolds
Cn1c(Sc2nc3ncccn3n2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
Cc1nc2cc(NC(=O)c3sc(C)nc3C)ccc2o1,test_scaffolds
COc1ccc(NC(=O)C2Cc3cc(Cl)ccc3O2)cc1OC,test_scaffolds
O=C(NCc1ccco1)c1cccnc1SC(F)F,test_scaffolds
CSc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CC1CN(C(=O)c2cnn(Cc3ccccc3Cl)c2)CC(C)O1,test_scaffolds
CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(F)cc1F,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cc(F)ccc1F,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OCc3noc(C)n3)cc2)s1,test_scaffolds
N#Cc1ccc(CN2Cc3ccccc3CC2C(N)=O)cc1,test_scaffolds
Cc1ccc(C(=O)C(C)Sc2nc(C(C)C)n[nH]2)cc1,test_scaffolds
Cn1ncc2c(Sc3nnc(-c4cccnc4)o3)ncnc21,test_scaffolds
CCn1nnc2cc(C(=O)N(C)Cc3ccc4c(c3)OCO4)ccc21,test_scaffolds
CN(CCOc1ccccc1F)C(=O)c1ccc(-n2cccn2)cc1,test_scaffolds
Cc1nc(C(=O)NCc2ccco2)nn1-c1ccc(F)cc1,test_scaffolds
O=c1c2c(-c3ccccc3)csc2ncn1CC(O)c1ccccc1,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)NCC1COc2ccccc2C1,test_scaffolds
C=CCN(C(=O)Cn1cnc2ccsc2c1=O)c1ccccc1,test_scaffolds
O=c1oc(-c2ccco2)nn1Cc1nc(-c2ccc(Cl)cc2)no1,test_scaffolds
COc1ccnc(N2CCC(NS(=O)(=O)c3ccccc3)CC2)n1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)c2c(CC)noc2C)c1,test_scaffolds
COc1cccc(-c2nnc(SC(C)C(=O)N3CCCC3)n2C)c1,test_scaffolds
CCOC(=O)N1CCN(C(C(N)=O)c2ccc(F)cc2)CC1,test_scaffolds
CC(=O)NCc1ccc(-c2csc(NC(C)=O)n2)cc1,test_scaffolds
Cc1ccc(C(=O)NCC(=O)Nc2ccc3oc(C)nc3c2)cc1,test_scaffolds
NC(=O)c1ccccc1OCC(=O)N1CCc2sccc2C1,test_scaffolds
Cc1cccc(C(=O)Nc2ccc(Oc3ccc4nnnn4n3)cc2)c1,test_scaffolds
CC(C)c1n[nH]c(SCc2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
Cc1cc(C(=O)CSc2nc(C(C)C)n[nH]2)c(C)n1C,test_scaffolds
Cc1cc(NC(=O)CSc2nc(C=Cc3cccs3)n[nH]2)on1,test_scaffolds
CN(C)C(=O)c1ccc(NC(=O)c2cc3cc(F)ccc3s2)cc1,test_scaffolds
O=C(NCCc1ccc2c(c1)OCO2)c1cc2ccccc2o1,test_scaffolds
COc1ccccc1C(C)NCC(=O)NCc1ccc(F)cc1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
COc1cc(C)c(CN2CCN(c3cnccn3)CC2)cc1OC,test_scaffolds
CSc1cccc(NC(=O)CCc2ccc3c(c2)OCCO3)c1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2cc(C)n(C3CC3)c2C)o1,test_scaffolds
CNC(=O)CN1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1,test_scaffolds
COc1ccc(OC)c(C(=O)OC(C)C(=O)Nc2cc(C)on2)c1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccccc1,test_scaffolds
CC(C)c1n[nH]c(SC(C)c2nnc(-c3ccccc3)o2)n1,test_scaffolds
CC(C)c1n[nH]c(SCC(=O)c2ccc(N3CCCC3=O)cc2)n1,test_scaffolds
CCOc1ccc(C(=O)C(C)Sc2nnc(-c3ccc[nH]3)o2)cc1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2n[nH]c(=O)n2C2CC2)on1,test_scaffolds
N#Cc1ncn(CC(=O)N2CCC(Cc3ccccc3)CC2)n1,test_scaffolds
CCn1c2ccccc2c2cc(NC(=O)Cn3cnc(C#N)n3)ccc21,test_scaffolds
N#Cc1ncn(CC(=O)Nc2ccccc2Sc2ccccc2)n1,test_scaffolds
N#Cc1ncn(CC(=O)N2c3ccccc3Sc3ccccc32)n1,test_scaffolds
COCC(C)n1c(C)cc(C(=O)Cn2cnc(C#N)n2)c1C,test_scaffolds
CC(C)(C)c1cc(NC(=O)Cn2cnc(C#N)n2)n(-c2ccccc2)n1,test_scaffolds
N#Cc1ncn(Cc2nc3ccsc3c(=O)[nH]2)n1,test_scaffolds
CCCn1c(C)cc(C(=O)Cn2cnc(C#N)n2)c1C,test_scaffolds
COCCCn1c(C)cc(C(=O)Cn2cnc(C#N)n2)c1C,test_scaffolds
CC(C)c1cc(NC(=O)Cn2cnc(C#N)n2)on1,test_scaffolds
N#Cc1ncn(Cc2nc(-c3ccccc3)no2)n1,test_scaffolds
CC(=O)N(c1ccccc1)c1nc(Cn2cnc(C#N)n2)cs1,test_scaffolds
CC(=O)N(c1cccc(C)c1)c1nc(Cn2cnc(C#N)n2)cs1,test_scaffolds
CC(=O)N(c1nc(Cn2cnc(C#N)n2)cs1)c1ccccc1F,test_scaffolds
Cc1ccc(-c2noc(Cn3cnc(C#N)n3)n2)cc1,test_scaffolds
CCn1c(C)cc(C(=O)Cn2cnc(C#N)n2)c1C,test_scaffolds
Cc1cc(C(=O)Cn2cnc(C#N)n2)c(C)n1C(C)C,test_scaffolds
N#Cc1ncn(Cc2nc(-c3ccc(F)cc3)no2)n1,test_scaffolds
COc1ccccc1-c1noc(Cn2cnc(C#N)n2)n1,test_scaffolds
Cc1ccc(-n2nc(C)cc2NC(=O)Cn2cnc(C#N)n2)cc1,test_scaffolds
COc1cc(-c2noc(Cn3cnc(C#N)n3)n2)ccc1OC(F)F,test_scaffolds
N#Cc1ncn(Cc2nc(-c3ccc(Cl)cc3)no2)n1,test_scaffolds
N#Cc1ncn(CC(=O)NCCc2cccs2)n1,test_scaffolds
N#Cc1ncn(CC(=O)c2ccc3c(c2)OCCCO3)n1,test_scaffolds
N#Cc1ncn(Cc2nc(-c3cccc(Br)c3)no2)n1,test_scaffolds
COc1ccccc1NC(=O)CCn1cnc(C#N)n1,test_scaffolds
N#Cc1ncn(CCC(=O)Nc2cc(Cl)ccc2Cl)n1,test_scaffolds
CSc1ccccc1NC(=O)CCn1cnc(C#N)n1,test_scaffolds
N#Cc1ncn(CC(O)COc2ccc3ccccc3c2)n1,test_scaffolds
CCOC(=O)c1[nH]c(C)c(C(=O)Cn2cnc(C#N)n2)c1C,test_scaffolds
CCOc1ccccc1-c1noc(Cn2cnc(C#N)n2)n1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2nc3ncccn3n2)on1,test_scaffolds
NC(=O)c1ccc(C(F)(F)F)n(CC(O)c2ccccc2)c1=O,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1)Nc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)cc1,test_scaffolds
Cc1ccccc1NC(=O)CNS(=O)(=O)c1ccccc1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1)Nc1ccc(F)cc1,test_scaffolds
COc1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccccc2C)cc1,test_scaffolds
COc1ccc(NC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,test_scaffolds
O=C(CCc1cccc(F)c1)NC1CCOc2ccccc21,test_scaffolds
Cc1noc(C(C)C)c1C(=O)OCCCn1c(=O)[nH]c2ccccc21,test_scaffolds
CC(c1nc(N)nc(N(C)C)n1)N(C)Cc1cccc(Cl)c1,test_scaffolds
O=C(NCCc1c[nH]c2ccccc12)c1cccc2ncccc12,test_scaffolds
Cc1nc(N2CCN(CC(N)=O)CC2)c2c3c(sc2n1)CCC3,test_scaffolds
Cc1noc(C)c1CC(=O)NC(C)c1ccc(-n2cncn2)cc1,test_scaffolds
Cc1nc(-c2ccccn2)sc1C(=O)NC1CC1,test_scaffolds
CCc1nnc(NC(=O)CCN2C(=O)C(C)Oc3ccccc32)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(S(C)(=O)=O)cc2)s1,test_scaffolds
CC(NC(=O)Cc1ccc2c(c1)OCCO2)c1ccc(F)cc1F,test_scaffolds
Cc1ccc(C(=O)NCC2COc3ccccc3O2)s1,test_scaffolds
CC1CN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CCO1,test_scaffolds
CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccsc1,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(F)c(F)c1)N1CCCC1,test_scaffolds
O=c1c2ccccc2n2cnnc2n1C1CCCC1,test_scaffolds
CNC(=O)c1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
Cc1nnc2n(C3CCCC3)c(=O)c3ccccc3n12,test_scaffolds
O=C(CCc1cnn(-c2ccccc2)c1)Nc1nccs1,test_scaffolds
CCc1nnc2n(C3CCCC3)c(=O)c3ccccc3n12,test_scaffolds
Cc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cccn2)no1,test_scaffolds
O=C(CCc1ccsc1)Nc1nc2c(s1)CCC2,test_scaffolds
CC(C)c1n[nH]c(SCC(=O)c2ccccc2)n1,test_scaffolds
Cn1c(N2CCCC2c2ccccc2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
CCOC(=O)C=C1Sc2ccccc2C(=O)N1C,test_scaffolds
CC(C)c1n[nH]c(SC(C)c2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
Cc1nc2cc(NC(=O)C3CC(=O)N(Cc4ccccc4)C3)ccc2o1,test_scaffolds
Cc1nc(-c2ccc(CNC(=O)NCc3ccc(F)cc3)o2)cs1,test_scaffolds
CC(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCOCC1,test_scaffolds
CSc1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
CCOC(=O)c1cnc(N2CCC(C)CC2)[nH]c1=O,test_scaffolds
CCOC(=O)c1cnc(N2C(C)CCCC2C)[nH]c1=O,test_scaffolds
CCOC(=O)c1cnc(N2CC(C)CC(C)C2)[nH]c1=O,test_scaffolds
Cc1ccc(C2c3c(nn(-c4ccccc4)c3O)NC(=O)C2C#N)cc1,test_scaffolds
Cc1cnc(C(=O)Nc2nc3c(s2)CCC3)cn1,test_scaffolds
Cc1csc(SC(C)C(=O)Nc2ncnc3nc[nH]c23)n1,test_scaffolds
CCCC1=C(C(=O)OC)C(c2cccnc2)n2nc(C)nc2N1,test_scaffolds
C=CCN(C(=O)c1c(C)noc1C)c1nc2ccccc2s1,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCN(C(=O)C(C)C)CC2)cc1F,test_scaffolds
c1cncc(-c2nnc(SCc3nc(-c4cccs4)no3)o2)c1,test_scaffolds
COC(=O)c1c(-c2ccc(Cl)cc2)ccnc1C,test_scaffolds
CCSc1nc2[nH]c(-c3ccco3)cc(=O)n2n1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(OC)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1,test_scaffolds
O=c1c2sccc2ncn1Cc1nc(-c2ccsc2)no1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2ccc(OC)c(F)c2)c(OC)c1,test_scaffolds
COc1ccccc1C(=O)Nc1nnc(CC(C)C)s1,test_scaffolds
CCOC(=O)Nc1ccc(C(=O)Nc2nnc(CC)s2)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(F)cc2)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2OC)c1C,test_scaffolds
O=C(NCc1ccccc1Cl)c1cc(Br)c[nH]1,test_scaffolds
CCc1[nH]c(C(=O)NCc2ccccc2)c(C)c1C(=O)OC,test_scaffolds
CN(C)c1nc(N)nc(COc2ccc3ccc(=O)oc3c2)n1,test_scaffolds
N#Cc1ccc(CN2Cc3ccccc3CC2C(N)=O)c(F)c1,test_scaffolds
COc1ccccc1CCNc1c(C#N)c(=O)n(C)c(=O)n1C,test_scaffolds
Cc1ccc(C(=O)CSc2nnnn2CC2CCCO2)c(C)c1,test_scaffolds
CCOC(=O)c1[nH]c(C)c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2cccc(Cl)c2Cl)c1,test_scaffolds
COc1cc2ccccc2cc1C(=O)Nc1ncc(C(N)=O)s1,test_scaffolds
Cn1c(=O)n(CC(=O)OCc2ccc(C#N)cc2)c2ccccc21,test_scaffolds
Cn1c(=O)n(CC(=O)OCc2ccccc2)c2ccccc21,test_scaffolds
Cn1nc(CC(=O)N2CCOCC2)c2ccccc2c1=O,test_scaffolds
Cc1nc(NC(=O)CSc2nnnn2C(C)(C)C)sc1C,test_scaffolds
Cn1ncc2c(NC3CCc4ccccc43)ncnc21,test_scaffolds
COc1ccc(CCC(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)cc1,test_scaffolds
Cc1noc(C)c1CCC(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1cccc2c(=O)n(CC(=O)NCc3nnc4ccccn34)cnc12,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)N(C)Cc1ccccc1,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)N(C)Cc1cccc(F)c1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cc(C)ccc2OC)c1C,test_scaffolds
Cc1nc2cc(NC(=O)C(C)Oc3ccc(C#N)cc3)ccc2o1,test_scaffolds
CCCCNc1nc(-c2ccc(O)cc2O)cs1,test_scaffolds
O=C(Nc1ccccc1N1CCCC1=O)c1ccc2ccccc2n1,test_scaffolds
Cc1ccc(C(=O)NCC2COc3ccccc3O2)cc1F,test_scaffolds
Cc1cccc2nc(Cn3cnc4cc(F)ccc4c3=O)cc(=O)n12,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1ccc(-n2cccn2)cc1,test_scaffolds
O=C(Nc1nncs1)c1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(CNC(=O)CNC(=O)c1ccco1)NCc1ccc(Cl)cc1,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)CCc1ccsc1)CC2,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1cnc2ccccc2n1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(C(N)=O)cc2)CC(C)O1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1Cc1ccc(C(F)(F)F)cc1,test_scaffolds
CS(=O)(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2F)CC1,test_scaffolds
NC(=O)c1ccc(NC(=O)C2Cc3cc(Cl)ccc3O2)cc1,test_scaffolds
CC(=O)NC(C)CCc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
Cc1cc(CSc2ncccc2C(=O)NCc2ccccc2)no1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(Br)cc1,test_scaffolds
Cc1oncc1C(=O)Nc1cccc(Br)c1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)c2c(C)noc2n1,test_scaffolds
O=c1[nH]c2ccc(-c3csc(NCc4ccc(F)cc4)n3)cc2[nH]1,test_scaffolds
CCOC(=O)Nc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cnoc2C)cc1,test_scaffolds
CC1Oc2ccc(NC(=O)c3cc4ccccc4o3)cc2NC1=O,test_scaffolds
CCN(CC)C(=O)c1cc2c(C)nn(CC(C)C)c2s1,test_scaffolds
Cc1oncc1C(=O)Nc1nc2ccccc2s1,test_scaffolds
CC(=O)N1CC=C(c2ccc(OCc3ccc(C#N)cc3)cc2)CC1,test_scaffolds
CN(CCOc1cccc(Cl)c1)c1ccc2nnnn2n1,test_scaffolds
Cc1ccc(F)cc1NC(=O)CCc1ccc2c(c1)OCCO2,test_scaffolds
NC(=O)C1Cc2ccccc2CN1Cc1ccccc1Cl,test_scaffolds
COc1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1,test_scaffolds
Cc1cc(C)c2nc(NC(=O)c3cnoc3C)sc2c1,test_scaffolds
NC(=O)c1ccc(OCC(=O)N2CCc3sccc3C2)cc1,test_scaffolds
O=C1NCCCCC1Sc1nnnn1-c1ccc(Cl)cc1,test_scaffolds
CC(NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)C1CC1,test_scaffolds
Cc1ccc(C)c(-n2nnnc2SC2CCCCNC2=O)c1,test_scaffolds
O=C1NCCCCC1Sc1nnnn1C1CCCCC1,test_scaffolds
Nc1cc(C(=O)OCc2nnc(-c3cccs3)o2)ccc1Cl,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCCC1,test_scaffolds
O=C(c1ccco1)N1CCN(C(=O)c2ccc(Cl)cc2F)CC1,test_scaffolds
O=C(CNC(=O)c1ccc2c(c1)OCO2)NCCc1ccc(F)cc1,test_scaffolds
Cn1c(Sc2ccc(F)c(F)c2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
Cc1noc(N)c1C(=O)OC(C)C(=O)NCc1ccc(Cl)cc1,test_scaffolds
c1ccc(CN2CCOC(CNc3ccc4nnnn4n3)C2)cc1,test_scaffolds
O=C(Cn1nnc2ccccc21)N(Cc1ccccc1F)C1CC1,test_scaffolds
O=C1CCSc2ccc(C(=O)NCCCN3CCCC3=O)cc2N1,test_scaffolds
O=C1NCCCCC1Sc1nnc(Nc2ccccc2F)s1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1Br)N1CCCC1,test_scaffolds
CC(C)CNc1nc(-c2ccc(O)cc2O)cs1,test_scaffolds
COc1cccc(CNC(=O)c2cc(Br)c[nH]2)c1,test_scaffolds
Cc1ccc(CNC(=O)c2cc(Br)c[nH]2)cc1F,test_scaffolds
COc1ccccc1OCCNC(=O)c1cc(Br)c[nH]1,test_scaffolds
O=C(NCCSc1ccccc1)c1ccccn1,test_scaffolds
CC(C)NC(=O)C(C)Sc1nnc(NCc2ccco2)s1,test_scaffolds
c1cnn(-c2ccc(CSc3nnc(NC4CC4)s3)cc2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2O)cc1,test_scaffolds
c1nc(NCCc2ccc3c(c2)OCO3)c2ccsc2n1,test_scaffolds
N#Cc1c(N2CCCC2)nn2cc(C(=O)c3ccccc3O)cnc12,test_scaffolds
Cn1c(Sc2ncnc3sccc23)nnc1C1CC1,test_scaffolds
Cc1cccc(-n2nnnc2SC2CCCCNC2=O)c1,test_scaffolds
Cc1nc(-c2ccc(CNC(=O)NCc3ccccc3)o2)cs1,test_scaffolds
CS(=O)(=O)c1ccc(-c2csc(-c3ccc(O)cc3)n2)cc1,test_scaffolds
CC(NCC(=O)Nc1sc2c(c1C#N)CCC2)c1cccs1,test_scaffolds
CC(=O)c1cc(C(=O)N(C)Cc2c(F)cccc2Cl)n(C)c1,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)c3c(C)oc(C)c3C)ccc21,test_scaffolds
CC1c2cccn2CCN1Cc1cc(=O)n2cc(Cl)ccc2n1,test_scaffolds
COc1ccc(CC(=O)NC2CCSc3ccc(F)cc32)cc1,test_scaffolds
CCOc1ncccc1C(=O)NCc1ccc(-c2csc(C)n2)o1,test_scaffolds
O=C1CCC(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)N1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1cc(Br)c[nH]1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)OCc2cc(C)no2)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)OCc2cc(C)no2)c1C,test_scaffolds
O=C(Cn1ncc(=O)c2ccccc21)NCC1(c2ccccc2)CC1,test_scaffolds
Cc1nnc(CSc2nnc(-c3ccc(F)cc3)o2)o1,test_scaffolds
CC1CN(C(=O)c2ccc(Oc3ccc(F)cc3)cc2)CC(C)O1,test_scaffolds
Cc1sc2ncnc(NCC(=O)NCc3ccco3)c2c1C,test_scaffolds
CC1c2cccn2CCN1CC(=O)NCC(=O)Nc1ccc(F)cc1,test_scaffolds
O=C(CCn1c(=O)oc2ccccc21)Oc1ccccc1Cl,test_scaffolds
O=C(CCc1ccco1)Nc1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1c(C(=O)NCCN2CCOCC2)oc2c1ccc1ccccc12,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2C(N)=O)CCO1,test_scaffolds
CN(Cc1ccc2c(c1)OCO2)C(=O)c1cnn(-c2ccccc2)n1,test_scaffolds
O=C(NCCc1nnc2ccccn12)C1(c2ccc(Cl)cc2)CC1,test_scaffolds
c1cc2nnnn2nc1Sc1nnc(NC2CCCCC2)s1,test_scaffolds
CN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
O=C(C1CCCO1)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
O=C(C1CCCO1)N1CCN(Cc2c(Cl)cccc2Cl)CC1,test_scaffolds
Cc1ccc(C)c(NC(=O)CN2CC(C)OC(C)C2)c1,test_scaffolds
CCc1ccccc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
Cc1ccccc1NC(=O)c1ccc(NC(=O)c2ccco2)s1,test_scaffolds
CC(C)Cc1ccc(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
COc1ccc(C(=O)CSc2nc(C)n[nH]2)cc1OC,test_scaffolds
Cc1cc(C(=O)COc2ccc3c(c2)OCO3)c(C)n1C,test_scaffolds
Cc1ccc(CNC(=O)c2cc(Br)c[nH]2)cc1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1cc(Cl)ccc1F,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C)C(C)c2ccccc2)c1C,test_scaffolds
Cc1nc(-c2ccc(CNC(=O)NCc3ccccc3C)o2)cs1,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21,test_scaffolds
O=C(Nc1ccc(C(=O)Nc2ccc(F)cc2)s1)c1ccco1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)Nc1ccnn1Cc1ccccc1,test_scaffolds
O=c1ccc(C(F)(F)F)cn1Cc1nc(-c2ccsc2)no1,test_scaffolds
COc1cccc2sc(NC(=O)c3ccc(C)o3)nc12,test_scaffolds
Cc1csc(=O)n1CCCC(=O)NCc1ccccc1Cl,test_scaffolds
CCOc1ccccc1NC(=O)CCc1ccc2c(c1)OCCO2,test_scaffolds
O=C(N1CCOCC1)N1CCN(c2ccc3nnnn3n2)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccoc1,test_scaffolds
Cc1nc(-c2ccc(CCNC(=O)C3CCCC3)cc2)cs1,test_scaffolds
COc1ccc(C)cc1NC(=O)COC(=O)c1ccc(C(C)=O)s1,test_scaffolds
COc1ccccc1NC(=O)COC(=O)c1ccc(C(C)=O)s1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)Nc1ccnn1C1CCCC1,test_scaffolds
CC1c2ccsc2CCN1C(=O)COc1ccc(C#N)cc1,test_scaffolds
CNc1nc(SCC(=O)NCc2ccccc2)nc2ccccc12,test_scaffolds
O=C(CNC(=O)C1CC(=O)Nc2cc(F)ccc21)NCc1ccco1,test_scaffolds
Cc1c(C(=O)NCCc2ccc3c(c2)OCO3)oc2ccc(F)cc12,test_scaffolds
COc1ccc(C(=O)NCc2ccc(-c3csc(C)n3)o2)cn1,test_scaffolds
Cc1cc(Cn2cnc3sc4c(c3c2=O)CCC(C)C4)on1,test_scaffolds
CC(=O)Nc1ccc(Sc2nc(C)cc(C)c2C(N)=O)cc1,test_scaffolds
CN(CCOc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1,test_scaffolds
Cc1cc(COC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)on1,test_scaffolds
O=C(COC(=O)c1cc(Br)c[nH]1)NCc1ccccc1,test_scaffolds
COc1ccccc1C(C)NC(=O)c1cc(Br)c[nH]1,test_scaffolds
NC(=O)c1c(NC(=O)C2(c3ccccc3)CC2)sc2c1CCCC2,test_scaffolds
COc1cccc(CC(=O)NC2CCSc3ccc(F)cc32)c1,test_scaffolds
O=c1c2ccsc2ncn1Cc1cc(Cl)c2c(c1)OCCO2,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)C(C)N2CCOCC2)cc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N(Cc1ccc(C(C)C)cc1)C1CC1,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)CCC2)Nc1cccc2cccnc12,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2C)c1C,test_scaffolds
Cc1csc(=O)n1CC(=O)NCCc1c[nH]c2ccccc12,test_scaffolds
Cc1ccc(CN(C)C(=O)CCS(=O)(=O)c2ccccc2)o1,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)c3cccc4cccnc34)ccc21,test_scaffolds
O=C(CCSc1ccccc1F)Nc1cccc(-n2cnnn2)c1,test_scaffolds
O=C1Cc2cc(-c3csc(N4CCCC4)n3)cc3c2N1CCC3,test_scaffolds
O=C(CCc1ccc2c(c1)OCCO2)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2ccc3c(c2)NC(=O)CO3)c(=O)[nH]1,test_scaffolds
COc1ccc(CNC(=O)c2cc(Br)c[nH]2)cc1OC,test_scaffolds
COc1ccccc1CNS(=O)(=O)N1CC(C)OC(C)C1,test_scaffolds
COc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1F,test_scaffolds
O=C(CCc1ccccc1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(-c2ccccc2F)o1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NCc1ccc(C)c(F)c1,test_scaffolds
CC1CN(Cc2c(-c3ccccc3)nc3sccn23)CC(C)O1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(Br)cc1F,test_scaffolds
Cn1c(Oc2ccc3ccccc3c2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
Cc1cc(C(=O)N2CCN(c3ccccc3)CC2)c2c(C)noc2n1,test_scaffolds
Cc1ccc(NC(=O)c2cnoc2C)c(Br)c1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1cccc(F)c1,test_scaffolds
Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)cc1Cl,test_scaffolds
Cn1ncc2c(=O)n(CC(=O)Nc3ccc4ccccc4c3)cnc21,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccc(Cl)cc1,test_scaffolds
O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCOCC1,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)N2CCCC2)cc1C,test_scaffolds
O=C(CNS(=O)(=O)c1cccc(Br)c1)N1CCCC1,test_scaffolds
N#Cc1cccc(S(=O)(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NC(C)c1ccc2c(c1)OCO2,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccccc1F,test_scaffolds
CC(=O)Nc1ccccc1OCC(=O)N1CCc2sccc2C1,test_scaffolds
O=C(Nc1cccnc1)c1ccc(Cn2cccn2)cc1,test_scaffolds
O=C1CC(C(=O)Nc2cccnc2)c2ccc(F)cc2N1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)cc1,test_scaffolds
Cc1cc(C(=O)OCC(=O)N2CCc3sccc3C2)c(C)o1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)COc1ccc2c(c1)OCO2,test_scaffolds
Cc1nnc(NC(=O)CN2CCc3ccccc32)s1,test_scaffolds
CC(=O)N1CCN(C(C(N)=O)c2ccc(F)cc2)CC1,test_scaffolds
CC(=O)Nc1ccccc1OCc1cnn(-c2ccccc2)c1,test_scaffolds
CC(=O)c1ccc(OCC(=O)NC(C)c2cccs2)cc1,test_scaffolds
COC(=O)c1cc2ccccc2cc1Oc1ncnc2c1cnn2C,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccc(C(C)C)cc1,test_scaffolds
CCCCS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1cnc(NC(=O)CCc2nc(-c3cccs3)no2)s1,test_scaffolds
O=C(CCNC(=O)c1ccccc1)Nc1ccc2c(c1)OCCCO2,test_scaffolds
CCn1ncc(CN(C)S(=O)(=O)c2cccs2)c1C,test_scaffolds
N#Cc1ccccc1OCc1cnn(-c2ccccc2)c1,test_scaffolds
COc1ccc(N(Cc2cccs2)C(=O)c2ccncc2)cc1,test_scaffolds
O=C(Nc1nncs1)c1ccc(S(=O)(=O)C(F)F)cc1,test_scaffolds
Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)c(C)s1,test_scaffolds
Cc1cc(C)c(NC(=O)C(C)OC(=O)C2CCCC2)c(C)c1,test_scaffolds
COc1ccc(NC(=O)NCCC(=O)Nc2ccc(OC)nc2)cc1,test_scaffolds
CCn1nc(C)c(CN(C)S(=O)(=O)c2cccs2)c1C,test_scaffolds
CCC(NC(N)=O)C(=O)Nc1cccc(-c2csc(C)n2)c1,test_scaffolds
O=S(=O)(Cc1ccccc1)NCc1ccc(-n2cccn2)cc1,test_scaffolds
O=S(=O)(NCc1ccc(-n2cccn2)cc1)c1cccs1,test_scaffolds
CN(CC(=O)NC1CC1)S(=O)(=O)Cc1ccc(C#N)cc1,test_scaffolds
NC(=O)c1cc(-c2csc(-c3ccc(O)cc3)n2)ccc1O,test_scaffolds
O=c1c2ccccc2ncn1Cc1cc(Cl)c2c(c1)OCCO2,test_scaffolds
COc1ccc(CC(=O)NC2CCCC2)c(OC)c1,test_scaffolds
C#CCNC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(C(=O)NCc2ccccc2)C1,test_scaffolds
CC(C)c1ccc(CN2CCN(C(=O)c3ccc[nH]c3=O)CC2)cc1,test_scaffolds
CC1CCC(NC(=O)CSc2nnc(NC3CC3)s2)CC1,test_scaffolds
N#Cc1cccc(C(=O)Nc2ccccc2C(=O)NC2CCCC2)c1,test_scaffolds
O=C(NCc1ccco1)c1ccc(OCC(F)(F)F)nc1,test_scaffolds
O=C(NCc1ccco1)c1cccc2ncccc12,test_scaffolds
Cc1ccccc1OCCN(C)C(=O)c1cc2ccccc2oc1=O,test_scaffolds
COCCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2,test_scaffolds
Cc1csc(-n2c(C)cc(-c3csc(NC4CC4)n3)c2C)n1,test_scaffolds
O=C(c1cc(F)cc(F)c1)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COc1ccc(C)cc1COC(=O)c1cc(=O)[nH]c2ccccc12,test_scaffolds
Cn1ncc2c(N3CCN(Cc4ccncc4)CC3)ncnc21,test_scaffolds
CCS(=O)(=O)Nc1ccn(Cc2cccc3ccccc23)n1,test_scaffolds
CCc1ccc(CN(C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1,test_scaffolds
CC(=O)N1CCC(C(=O)NCC(=O)Nc2cccc(C)c2C)CC1,test_scaffolds
CC(C)NC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
CCCCNc1nc(-c2ccc(NC(C)=O)cc2F)cs1,test_scaffolds
CCCCS(=O)(=O)N1CCN(Cc2cccc(OC)c2)CC1,test_scaffolds
CCCCS(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
Cc1ccc(OCc2nc(C(=O)Nc3nnc(C)s3)cs2)cc1,test_scaffolds
CCCCS(=O)(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2cnn(C)c2C)CC1,test_scaffolds
CC(NC(=O)Nc1ccccc1)C(=O)NCC(C)(C)N1CCOCC1,test_scaffolds
O=C(CCc1nc(-c2cccs2)no1)Nc1nccs1,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)NCCc1ccccc1,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)NCc1ccc(F)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1,test_scaffolds
CN(CCOc1ccccc1)c1ccc2nnnn2n1,test_scaffolds
O=C(Cc1nn2cnc3ccccc3c2nc1=O)c1ccccc1,test_scaffolds
O=C(c1cnn(C(=O)C2CC2)c1)c1cc(F)ccc1O,test_scaffolds
Cc1ccc(O)c(C(=O)c2cnn(C(=O)C3CC3)c2)c1,test_scaffolds
CC(Oc1ccccc1)C(=O)NC1CCSc2ccc(F)cc21,test_scaffolds
COc1ccccc1CNC(=O)CCc1nc(-c2cccs2)no1,test_scaffolds
CSc1ncccc1C(=O)NC1CCSc2ccc(F)cc21,test_scaffolds
O=C(CC(O)(c1ccco1)C(F)(F)F)NCC#Cc1ccccc1,test_scaffolds
CNC(=O)c1cccc(NC(=O)CCc2ccc3c(c2)OCCO3)c1,test_scaffolds
NC(=O)c1cnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)NCc1ccccc1,test_scaffolds
O=C1CN(C(=O)c2ccc(N3CCCC3=O)cc2)c2ccccc2N1,test_scaffolds
O=C1COc2ccc(C(=O)Nc3cc(F)ccc3F)cc2N1,test_scaffolds
O=C(c1ccc(N2CCCC2=O)cc1)c1cc2ccccc2o1,test_scaffolds
N#Cc1cccc(C(=O)N2CCCC2c2ccc3c(c2)OCCCO3)c1,test_scaffolds
O=C(C1CCN(c2ccc3nnnn3n2)CC1)N1CCCCCC1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)c(OC)c1,test_scaffolds
Cc1ccccc1C(C)NC(=O)CNC(=O)c1ccc2c(c1)OCO2,test_scaffolds
COCc1c(C(=O)Nc2ccsc2C(=O)OC)oc2ccccc12,test_scaffolds
CC(OC(=O)c1nccnc1N)C(=O)Nc1ncnc2nc[nH]c12,test_scaffolds
Cc1cc(C)c(CNC(=O)c2ccc3ncsc3c2)c(=O)[nH]1,test_scaffolds
Cc1ccccc1OCCOC(=O)c1ccccc1-n1cnnn1,test_scaffolds
O=C(Nn1cnc2ccccc2c1=O)c1ccc2c(c1)OCCO2,test_scaffolds
CC1CCCN(S(=O)(=O)Cc2ccc(C#N)cc2)C1,test_scaffolds
COc1cc(NC(=O)c2cc3ccc(F)cc3nc2C)cc(OC)c1,test_scaffolds
O=C(OC(C(=O)NC1CC1)c1ccccc1)c1c[nH]c2ccccc12,test_scaffolds
CN(Cc1c(F)cccc1Cl)C(=O)c1cc(Br)c[nH]1,test_scaffolds
CN(C(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3)C1CCCC1,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)NCCc1cccc(F)c1,test_scaffolds
O=C(Nc1ccccc1)NC1CCSc2ccc(Cl)cc21,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)CNC(=O)CN2CCCC2=O)c(C)c1,test_scaffolds
COc1cccc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)c1,test_scaffolds
CCc1ccc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1,test_scaffolds
CC(=O)c1ccccc1NC(=O)CC1c2ccccc2C=CN1C(C)=O,test_scaffolds
COc1cc2c(cc1OC)CN(c1cc(C)nc3ncnn13)CC2,test_scaffolds
CC1CN(S(=O)(=O)NCc2ccc(Cl)cc2)CC(C)O1,test_scaffolds
Cn1cc(CNS(=O)(=O)c2cccs2)cn1,test_scaffolds
O=C(NCc1ccccc1F)c1cc(Br)c[nH]1,test_scaffolds
COc1ccc(COCC(O)Cn2cnc3ccccc3c2=O)cc1,test_scaffolds
CCn1cc(CNS(=O)(=O)c2cccs2)cn1,test_scaffolds
CN(Cc1cnn(C)c1)S(=O)(=O)c1cccs1,test_scaffolds
Cc1nn(C)cc1CN(C)S(=O)(=O)c1cccs1,test_scaffolds
Cc1c(CN(C)S(=O)(=O)c2cccs2)cnn1C,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(C)s2)s1,test_scaffolds
Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1cccs1,test_scaffolds
Cc1nc2cc(NC(=O)c3cccnc3N3CCCC3)ccc2o1,test_scaffolds
CNc1snc(C)c1C(=O)OC(C)C(=O)c1ccccc1,test_scaffolds
O=S(=O)(Nc1ncn(Cc2cccc(Cl)c2)n1)c1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccco3)CC2)s1,test_scaffolds
CCc1cccc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)c1,test_scaffolds
CC(Sc1nnnn1C(C)C)C(=O)NCc1ccccc1,test_scaffolds
O=C(CCN1C(=O)COc2ccccc21)NC1CCc2ccccc21,test_scaffolds
CC(=O)Nc1ccc(C(=O)OC(C)C(=O)Nc2cc(C)on2)cc1,test_scaffolds
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccccc1,test_scaffolds
Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)c(C)s1,test_scaffolds
Cc1ccnc(NS(=O)(=O)Cc2ccccc2)n1,test_scaffolds
CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1cccc(C(F)(F)F)c1,test_scaffolds
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1F,test_scaffolds
CCCC(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1,test_scaffolds
CCCCC(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1,test_scaffolds
CC(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1,test_scaffolds
O=C(CSc1ccc2ccccc2c1)Nc1nccs1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCc2ccccc21,test_scaffolds
CC(CCc1ccccc1)NC(=O)c1ccc(S(C)=O)cc1,test_scaffolds
CC(CCc1ccccc1)NC(=O)c1ccc(NC(N)=O)cc1,test_scaffolds
CN(Cc1ccco1)C(=O)C1CCN(c2nc3ccccc3o2)CC1,test_scaffolds
Cc1nnc(NC(=O)c2cc(C3CC3)nc3onc(C)c23)s1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(C)s2)c2c(C)noc2n1,test_scaffolds
Cc1cc(NC(=O)c2cnoc2C)ccc1Br,test_scaffolds
O=C(NC1CC1)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1cccc(Cl)c1Cl,test_scaffolds
COc1ccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)cc1OC,test_scaffolds
Cn1c(Oc2cccnc2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
CCOc1ccc(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C1CC=CCC1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
Cc1ccc(F)cc1NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
Cn1ccnc1SCCNc1ncnc2c1cnn2C,test_scaffolds
Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)cc1F,test_scaffolds
O=C1COc2cc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)ccc2N1,test_scaffolds
COc1ccc(NC(=O)c2ccc(Cn3cccn3)cc2)cn1,test_scaffolds
NC(=O)NC(CC(=O)NC1CCCCCC1)c1cccs1,test_scaffolds
O=C(C1Cc2ccccc2S1)N1CCN(c2ncccn2)CC1,test_scaffolds
NC(=O)c1ccccc1OCc1cnn(-c2ccccc2)c1,test_scaffolds
Cc1cc(Br)ccc1NC(=O)c1cnoc1C,test_scaffolds
COc1ccccc1CNC(=O)c1cc(-c2ccc(C)cc2)n[nH]1,test_scaffolds
CNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2,test_scaffolds
CNC(=O)c1cc(-c2cc(C)sc2C)nc2c1cnn2C(C)C,test_scaffolds
O=C(CNC(=O)NCc1ccc(F)cc1)NCCc1ccc(F)cc1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1CCCc1ccccc1,test_scaffolds
N#CCCC(C#N)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
N#CCCn1c(COc2ccc(Cl)cc2)nc2ccccc21,test_scaffolds
N#CCCn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
O=S(=O)(Cc1ccc(Cl)cc1)N1CCCCC1,test_scaffolds
CC1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,test_scaffolds
COc1ccc(C(=O)NCCCN2CCOCC2)cc1C,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2cccc(N)c2)no1,test_scaffolds
Cc1cc(NC(=O)CSc2cccc(N)c2)no1,test_scaffolds
CCC(Sc1cccc(N)c1)C(=O)Nc1cc(C)on1,test_scaffolds
Cn1ncc2c(N3CCC(C(=O)N4CCCC4)CC3)ncnc21,test_scaffolds
N#CCSc1nnc(NCc2ccco2)s1,test_scaffolds
OCCSc1nnc(NCc2ccco2)s1,test_scaffolds
CN(Cc1ccc2ccccc2c1)C(=O)Cn1nnc2ccccc21,test_scaffolds
Cc1ccnc(NC(=O)Cn2c(=O)n(C)c3ccccc32)c1,test_scaffolds
Cc1cccc(NC(=O)C(C)n2c(=O)oc3ccccc32)n1,test_scaffolds
Cc1cccc(NC(=O)Cn2c(=O)n(C)c3ccccc32)n1,test_scaffolds
N#Cc1ccc(NCc2ccc(-n3cccn3)nc2)nc1,test_scaffolds
COc1ccnc(N2CCN(C(=O)N3CCOCC3)CC2)n1,test_scaffolds
COc1cc(C(C)=O)ccc1OCc1cnn(-c2ccccc2)c1,test_scaffolds
c1ccc(-n2cc(COc3ccc(-n4cnnn4)cc3)cn2)cc1,test_scaffolds
O=C(Nc1ccc(Nc2ncnc3sccc23)cc1)C1CC1,test_scaffolds
Cc1ccc(-c2noc(CN3CCN(c4ncccn4)CC3)n2)cc1,test_scaffolds
NC(=O)Cc1csc(NC(=O)c2cc3ccccc3cc2O)n1,test_scaffolds
NC(=O)Cc1csc(NC(=O)c2ccc3ccccc3c2O)n1,test_scaffolds
O=C(Nc1ccccc1O)C1CCN(c2nc3ccccc3o2)CC1,test_scaffolds
O=C(COc1cccc(-n2cnnn2)c1)N1CCc2sccc2C1,test_scaffolds
NC(=O)c1ccc(OCc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1cccc2ncccc12,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(NC(=O)C(C)C)cc1,test_scaffolds
O=c1oc(-c2cccs2)nn1Cc1cnn(-c2ccccc2)c1,test_scaffolds
Cc1cnc(NC(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)s1,test_scaffolds
O=C(CCc1ccccc1O)N1CCN(c2nccs2)CC1,test_scaffolds
CC(Oc1ccc(-n2cnnn2)cc1)C(=O)NC1CCCCC1,test_scaffolds
CC1CN(CC(O)COc2ccccc2)CC(C)O1,test_scaffolds
COC(=O)c1ccc(OC)cc1OCC(=O)N1CC(C)CC(C)C1,test_scaffolds
CC(OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2)C(N)=O,test_scaffolds
Cc1nc2cc(NC(=O)CCc3nc(-c4ccncc4)no3)ccc2o1,test_scaffolds
CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCC1CCCCC1,test_scaffolds
Cc1noc(C)c1CC(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1,test_scaffolds
O=C(NC1CCc2ccccc21)c1ccc2c(c1)OCO2,test_scaffolds
O=C(Nc1ccccc1Cl)C1CC(=O)N(c2ccccc2Cl)C1,test_scaffolds
Cc1csc(=O)n1CCC(=O)NC1CCc2ccccc21,test_scaffolds
Cc1ccc(C(N)=O)c(OCC(=O)N2CCc3sccc3C2)c1,test_scaffolds
O=C(Nc1nc2c(s1)CCCC2)c1cccc(-n2cnnn2)c1,test_scaffolds
CC(=O)c1ccccc1NC(=O)c1nn(C(C)C)c(=O)c2ccccc12,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(OC(F)F)cc2)s1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
CC(=O)c1ccc(OCC(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
Cc1ccc(OC(C)C(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
Cc1cccc(C)c1OCC(=O)Nc1nnc(CC(C)C)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)COc2ccc(F)cc2)s1,test_scaffolds
Cc1ccc(OCC(=O)Nc2nnc(CC(C)C)s2)c(C)c1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cccc(S(C)(=O)=O)c2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)C(C)Oc2ccc(C#N)cc2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(S(C)(=O)=O)cc2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(OC(C)C)cc2)s1,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(CC(C)C)s2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cc(F)c(F)cc2Cl)s1,test_scaffolds
COc1ccc(OCC(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
CCc1ccc(OCC(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
CC(C)Cc1nnc(NC(=O)COc2ccccc2C#N)s1,test_scaffolds
COC(=O)c1ccc(=O)n(CC(=O)NCCc2ccccc2)c1,test_scaffolds
CCOc1ccc(CC(=O)NCc2nccc3ccccc23)cc1,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1ccc2c(c1)OCCCO2,test_scaffolds
O=C(Cc1ccccc1Cl)Nc1ccc2c(c1)OCCCO2,test_scaffolds
COc1cccc(CC(=O)Nc2ccc3c(c2)OCCCO3)c1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NCc1nccc2ccccc12,test_scaffolds
COc1cccc(CC(=O)NCc2nccc3ccccc23)c1,test_scaffolds
CCOc1ncccc1C(=O)Nc1cccc(-n2cnnn2)c1,test_scaffolds
Cc1ccnc2nc(C(=O)Oc3ccccc3Br)nn12,test_scaffolds
O=C(Nc1ccc(N2CCCCC2)c2ccncc12)C1CCC1,test_scaffolds
O=C(NC1CCCCC1)c1ccc(N2CCOCC2)cc1,test_scaffolds
COc1ccc(OCCCC(=O)N2CCOCC2)cc1,test_scaffolds
CC(C)(C)OC(=O)n1ccc2cc(Br)cnc21,test_scaffolds
CC(C)(C)OC(=O)n1ccc2cc(Cl)cnc21,test_scaffolds
CC(C)(C)OC(=O)N1CCN(c2ccnc3[nH]ccc23)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(c2c(Cl)cnc3[nH]ccc23)CC1,test_scaffolds
Cn1ccnc1C(NC(=O)c1ccc(=O)n(C)n1)c1ccc(F)cc1,test_scaffolds
COc1ccc(C(=O)NCc2cnn(-c3ccccc3)c2)c(O)c1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1cc(F)cc(F)c1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1ccccc1Cl,test_scaffolds
Cc1ccc(CNC(=O)CSc2ncnc3[nH]cnc23)cc1,test_scaffolds
CC(NC(=O)c1ccc(S(C)=O)cc1)c1ccc2ccccc2c1,test_scaffolds
CC(NC(=O)c1ccc(NC(N)=O)cc1)c1ccc2ccccc2c1,test_scaffolds
O=C(NCCc1ccc(-n2cccn2)cc1)c1cccc2ncccc12,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CCCc3cc(C)ccc32)cc1,test_scaffolds
COc1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCC2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NC(C)c2ccc3ccccc3c2)cc1,test_scaffolds
COc1cc(CC(=O)NC(C)c2ccccc2C)cc(OC)c1OC,test_scaffolds
Cc1cc(C)c(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c(C)c1,test_scaffolds
Cc1cc(C)c(NC(=O)CCOc2ccccc2)c(C)c1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1c(C)cc(C)cc1C,test_scaffolds
O=C(Nc1cccc(F)c1)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
CSc1cccc(NC(=O)CCOc2ccccc2)c1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
COc1ccc2c3ccnc4ccc(=O)n(c2c1)c43,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)Oc2ccccc2Cl)c1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)Oc2ccccc2Cl)cc1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)Oc2ccc(Cl)cc2)c1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)Oc2ccc(Cl)cc2)cc1,test_scaffolds
Cc1ccc(OC(=O)c2cccc(S(C)(=O)=O)c2)cc1,test_scaffolds
Cc1ccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1,test_scaffolds
Cc1ccc(OC(=O)c2nc3nccc(C)n3n2)cc1,test_scaffolds
Cc1cccc(OC(=O)c2cccc(S(C)(=O)=O)c2)c1,test_scaffolds
Cc1cccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)c1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)Oc2ccc(F)cc2)c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Oc2ccc(F)cc2)cc1,test_scaffolds
Cc1ccnc2nc(C(=O)Oc3ccc(F)cc3)nn12,test_scaffolds
COC(=O)c1ccc(NC(=O)CCOc2ccccc2F)cc1,test_scaffolds
Cc1cccc2nc(C(=O)Oc3ccccc3)cn12,test_scaffolds
Cc1ccc(CN2CC(C(=O)Oc3ccc(C#N)cc3)CC2=O)cc1,test_scaffolds
CCn1nnc2cc(C(=O)Oc3ccc(C#N)cc3)ccc21,test_scaffolds
CS(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(C#N)cc2)c1,test_scaffolds
CS(=O)(=O)c1cc(C(=O)Oc2ccc(C#N)cc2)ccc1Cl,test_scaffolds
CC(=O)Nc1cccc(C(=O)Oc2ccc(C#N)cc2)c1,test_scaffolds
Cc1ccnc2nc(C(=O)Oc3ccc(C#N)cc3)nn12,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)Oc2cccc(Cl)c2)c1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)Oc1cccc(Cl)c1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)Oc2cccc(Cl)c2)cc1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3cccc(Cl)c3)nc2n1,test_scaffolds
Cc1ccnc2nc(C(=O)Oc3ccc(Cl)cc3Cl)nn12,test_scaffolds
COc1ccccc1OC(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1,test_scaffolds
CCn1nnc2cc(C(=O)Oc3ccccc3OC)ccc21,test_scaffolds
COc1ccccc1OC(=O)c1cc(S(C)(=O)=O)ccc1Cl,test_scaffolds
COc1ccccc1OC(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
COc1ccccc1OC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1,test_scaffolds
COc1ccccc1OC(=O)c1cc(S(C)(=O)=O)ccc1C,test_scaffolds
COc1ccccc1OC(=O)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
COc1ccccc1OC(=O)C1CC(=O)N(Cc2ccccc2)C1,test_scaffolds
COc1ccccc1OC(=O)c1cccc(NC(C)=O)c1,test_scaffolds
COc1ccccc1OC(=O)c1nc2nc(C)cc(C)n2n1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)Oc2cccc(F)c2)c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Oc2cccc(F)c2)cc1,test_scaffolds
O=C(CN1C(=O)COc2ccccc21)Oc1cccc2ccccc12,test_scaffolds
Cc1cnc(C(=O)Oc2cccc3ccccc23)cn1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(OCC#N)cc1,test_scaffolds
CC(C)n1nc(C(=O)Nc2ccccc2F)c2ccccc2c1=O,test_scaffolds
O=C(Nc1ccccc1F)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
Cn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1F)c(=O)n2C,test_scaffolds
Cc1cnc(C(=O)Nc2ccc3nc(C)sc3c2)cn1,test_scaffolds
CC(=O)NC(C(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1)C(C)C,test_scaffolds
Cn1ncc2c(=O)n(CC(=O)NCc3nnc4ccccn34)cnc21,test_scaffolds
CC(=O)NCCn1c(C)csc1=Nc1cccc(C)c1,test_scaffolds
CSc1nc2ccc(NC(=O)c3cnccn3)cc2s1,test_scaffolds
CCOc1ccc(-c2nc(NC(=O)CCNC(C)=O)sc2C)cc1,test_scaffolds
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ccc(C)cc3)ccc21,test_scaffolds
CCC(=O)c1ccc(OCC(=O)Nc2ccnn2C2CCCC2)cc1,test_scaffolds
Cn1nnnc1-c1cccc(NC(=O)CCNC(=O)c2ccco2)c1,test_scaffolds
CCOc1ccc(OCC(=O)Nc2cccc3cccnc23)cc1,test_scaffolds
CC(=O)c1ccc(OCC(=O)Nc2cccc3cccnc23)cc1,test_scaffolds
CC(=O)c1cccc(OCC(=O)Nc2cccc3cccnc23)c1,test_scaffolds
CC(Oc1ccc(F)cc1)C(=O)Nc1cccc2cccnc12,test_scaffolds
Cc1noc2nc(C3CC3)cc(C(=O)NCCC3=CCCCC3)c12,test_scaffolds
CCOc1ncccc1C(=O)Nc1cccc2cccnc12,test_scaffolds
COc1ccccc1OCC(=O)Nc1cccc2cccnc12,test_scaffolds
O=C(COc1ccccc1F)Nc1cccc2cccnc12,test_scaffolds
N#Cc1ccccc1OCC(=O)Nc1cccc2cccnc12,test_scaffolds
Cn1nnnc1-c1cccc(NC(=O)c2cncn2-c2ccccc2)c1,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1cccc(-c2nnnn2C)c1,test_scaffolds
Cn1nnnc1-c1cccc(NC(=O)CC2C=CCC2)c1,test_scaffolds
CC(=O)NCCn1c(C)csc1=Nc1ccccc1,test_scaffolds
CC(C)C1NC(=O)C2CN(C(=O)NCc3ccccc3)CCN2C1=O,test_scaffolds
O=C1NC(CO)C(=O)N2CCN(C(=O)Nc3ccccc3)CC12,test_scaffolds
O=C(NC1CCCCC1)NC1CC2C(=O)NC(CO)C(=O)N2C1,test_scaffolds
CN1CC(=O)N2CCN(C(=O)Nc3cccc(F)c3)CC2C1=O,test_scaffolds
CCn1c(C(=O)OC)c(NC(C)=O)c2cc(NCC(C)C)cnc21,test_scaffolds
O=C1NC(CO)C(=O)N2CCN(C(=O)NCc3ccccc3)CC12,test_scaffolds
CN1CC(=O)N2CCN(C(=O)NCc3ccccc3)CC2C1=O,test_scaffolds
CC(C)C1NC(=O)C2CN(C(=O)Nc3cccc(F)c3)CCN2C1=O,test_scaffolds
CC(O)C1NC(=O)C2CC(NC(=O)NC3CCCCC3)CN2C1=O,test_scaffolds
CN1C(=O)C2CN(C(=O)NCc3ccccc3)CCN2C(=O)C1CO,test_scaffolds
CCNC(=O)c1nn(CC2CC2)c2c1CN(Cc1ccco1)CC2,test_scaffolds
CCOC(=O)c1nn(C)c2c1CN(C(=O)c1csc(C)n1)CC2,test_scaffolds
CCOC(=O)c1nn(C)c2c1CN(C(=O)Cc1cscn1)CC2,test_scaffolds
CCCC1NC(=O)C2CN(C(=O)NCc3ccccc3)CCN2C1=O,test_scaffolds
CCOC(=O)c1nn(CC)c2c1CN(C(=O)c1cscn1)CC2,test_scaffolds
CCC(C)C1NC(=O)C2CN(C(=O)Nc3ccccc3)CCN2C1=O,test_scaffolds
CCCNc1cnc2c(c1)c(NC(C)=O)c(C(=O)OC)n2CC,test_scaffolds
COC(=O)c1c(NC(C)=O)c2cc(NC(C)C)cnc2n1C,test_scaffolds
CC(=O)N1CC(=O)N(CC(C)C)CC(OCc2ccccc2F)C1,test_scaffolds
COC(=O)c1c(NC(C)=O)c2cc(NC3CCCCC3)cnc2n1C,test_scaffolds
CC#CC(=O)N1CC(=O)N(C(C)C)CC(OCc2ccc(F)cc2)C1,test_scaffolds
CC1NC(=O)C2CN(C(=O)Nc3ccccc3)CCN2C1=O,test_scaffolds
C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)c1cccnc1)C2,test_scaffolds
COC(=O)c1c(NC(C)=O)c2cc(NCC(C)C)cnc2n1C,test_scaffolds
CC1C(=O)N2CCN(C(=O)Nc3cccc(F)c3)CC2C(=O)N1C,test_scaffolds
COC(=O)c1c(NC(C)=O)c2cc(NC(C)CC(C)C)cnc2n1C,test_scaffolds
COC(=O)c1c(NC(C)=O)c2cc(NC(C)CCO)cnc2n1C,test_scaffolds
CCC1NC(=O)C2CN(C(=O)Nc3cccc(F)c3)CCN2C1=O,test_scaffolds
CC(C)NC(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
CC(C)NC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
O=C(Nc1cccc(C(=O)Nc2ccc(F)cc2)c1)c1cccnc1,test_scaffolds
O=C(Nc1cccc(C(=O)N2CCCCCC2)c1)C1CC1,test_scaffolds
COCCCNC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
COCCCNC(=O)c1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
NC(=O)c1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2ccc3ncsc3c2)on1,test_scaffolds
O=C(CCc1ccccc1)Nc1cccc(C(=O)N2CCCC2)c1,test_scaffolds
Cc1ccccc1CC(=O)Nc1ccccc1C(=O)N1CCCCC1,test_scaffolds
Cc1cccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1ccncc1,test_scaffolds
CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C1CC1,test_scaffolds
CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)C1CC1C,test_scaffolds
COc1cccc(CC(=O)NC(C)c2ccc(F)cc2F)c1,test_scaffolds
CC(NC(=O)Cn1cnc2ccccc2c1=O)c1ccc(F)c(F)c1,test_scaffolds
CC(NC(=O)Cc1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1,test_scaffolds
COc1cccc(CC(=O)NC(C)c2ccc(F)c(F)c2)c1,test_scaffolds
NC(=O)CSc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
Cc1noc(C)c1C(=O)NC(C)c1cccc2ccccc12,test_scaffolds
CSc1ccc(OC(=O)c2cccc(S(C)(=O)=O)c2)cc1,test_scaffolds
CSc1ccc(OC(=O)c2ccc(NC(C)=O)cc2)cc1,test_scaffolds
CCC(NC(=O)Cc1cccc(F)c1)c1ccc(C)cc1,test_scaffolds
CCC(NC(=O)Cc1ccc2c(c1)OCCO2)c1ccc(C)cc1,test_scaffolds
CCC(NC(=O)Cc1ccc(F)cc1)c1ccc(C)cc1,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(=O)NC(C)c1cccs1,test_scaffolds
Cc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCC4)cs2)no1,test_scaffolds
COc1ccccc1CCNC(=O)c1cnc(C)cn1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cc(C(F)(F)F)ccc1N(C)C,test_scaffolds
O=C(Cc1cccc2ccccc12)Nn1cnc2ccccc2c1=O,test_scaffolds
Cc1cc(C)nc(N2CCN(c3ccccc3)CC2)n1,test_scaffolds
CCOC(=O)c1cnc(N2CCN(c3ccccc3F)CC2)nc1C,test_scaffolds
CC(=O)c1cnc(N2CCN(c3ccc(F)cc3)CC2)nc1C,test_scaffolds
COc1cccc(N2CCN(c3ncc(C(C)=O)c(C)n3)CC2)c1,test_scaffolds
CCOc1ccccc1NC(=O)C1CC(=O)N=C(N2CCCCC2)N1,test_scaffolds
O=c1cc(CSc2ncccn2)nc2n1CCS2,test_scaffolds
Cc1ccnc(SCc2cc(=O)n3c(n2)SCC3)n1,test_scaffolds
O=c1cc(CSc2nnnn2-c2ccccc2)nc2n1CCS2,test_scaffolds
Cc1nnc(SCc2cc(=O)n3c(n2)SCC3)s1,test_scaffolds
CSc1nc2n(n1)C(C(=O)Nc1ccccn1)CC(=O)N2,test_scaffolds
CSc1nc2n(n1)C(C(=O)Nc1cccc(C)n1)CC(=O)N2,test_scaffolds
COCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1,test_scaffolds
Cc1cc(C)n(-c2nc(CC(=O)NCc3ccccc3)cs2)n1,test_scaffolds
Cc1cccc(-n2nc(C(=O)N3CCCC3)nc2-c2ccccc2)c1,test_scaffolds
O=C(c1nc(-c2ccccc2)n(-c2ccc(F)cc2)n1)N1CCCC1,test_scaffolds
COc1ccc(-c2nc(C(=O)N3CCCC3)nn2-c2ccccc2)cc1,test_scaffolds
COc1cc2ccc(=O)oc2c2c1OC(C)C2(C)C,test_scaffolds
CCc1ccc(-c2csc(NC(=O)C(NC(C)=O)C(C)C)n2)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2c(-c3ccccc3)noc2C)cc1,test_scaffolds
CCn1nnc2cc(C(=O)Oc3ccc(NC(C)=O)cc3)ccc21,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccc(NC(C)=O)cc2)cc1,test_scaffolds
COC(=O)C1CC(Oc2ccc(Oc3ccccc3)cc2)CN1,test_scaffolds
COc1ccc(OC(=O)CCn2c(=O)oc3ccccc32)cc1,test_scaffolds
CN(CC(=O)NC1CC1)c1cnn(-c2ccccc2)c(=O)c1Cl,test_scaffolds
CCC(CC)c1nnc(NC(=O)Cn2c(C)csc2=O)s1,test_scaffolds
Cc1nnc(NC(=O)c2cc(F)c(Cl)cc2Cl)s1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(F)cc2Br)s1,test_scaffolds
Cc1nnc(NC(=O)CCN2C(=O)CSc3ccccc32)s1,test_scaffolds
COc1cc(O)c(C(=O)c2ccc3c(c2)OCO3)c(OC)c1,test_scaffolds
COc1cc(OC)c(C(=O)c2ccc3c(c2)OCO3)c(OC)c1,test_scaffolds
COc1ccccc1-n1nnnc1SCc1ccccc1C#N,test_scaffolds
Cn1nnnc1SCc1ccc(-n2cccn2)cc1,test_scaffolds
CCOc1ncccc1C(=O)OCc1ccc(-n2cccn2)cc1,test_scaffolds
COCCOc1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
COCCOc1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
CCCCn1c(N)c(N(Cc2ccco2)C(=O)C2CC2)c(=O)[nH]c1=O,test_scaffolds
CCCCn1c(N)c(N(C)C(=O)CC2CC3CCC2C3)c(=O)[nH]c1=O,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(C(=O)OC)cc2)s1,test_scaffolds
CCCCc1nnc(NC(=O)COc2ccc(F)cc2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2cccc(S(C)(=O)=O)c2)s1,test_scaffolds
CCCCc1nnc(NC(=O)C(C)Oc2ccc(C#N)cc2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(S(C)(=O)=O)cc2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2cccc(N(C)C)c2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2cc(=O)[nH]c3ccccc23)s1,test_scaffolds
CCCOc1ccc(OC(=O)c2nc3nccc(C)n3n2)cc1,test_scaffolds
Cc1cnc(NC(=O)Cn2cnc3sccc3c2=O)s1,test_scaffolds
Cc1cnc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)s1,test_scaffolds
COc1cccc(OC)c1OCc1cc(-c2ccco2)on1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)Cc2cc(-c3ccco3)on2)cc1,test_scaffolds
NC(=O)Cc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
COC(=O)Cc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CCOC(=O)Cc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
Cc1nc(-c2ccc(CCNC(=O)c3ccc(C#N)cc3)cc2)cs1,test_scaffolds
COC(=O)COC(=O)c1c2c(nc3ccccc13)CCC(C)C2,test_scaffolds
Nn1c(SCc2ccc(-n3cccn3)cc2)nnc1C(F)(F)F,test_scaffolds
Nc1nccnc1C(=O)OCc1nc2ccccc2s1,test_scaffolds
Cc1cc(COC(=O)c2cc(Br)c[nH]2)on1,test_scaffolds
Cc1nnc(NC(=O)CCN2C(=O)C(C)Oc3ccccc32)s1,test_scaffolds
CC(NC(=O)c1ccc(-n2cncn2)cc1)c1cc2ccccc2o1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)NCC12CC3CC(CC(C3)C1)C2,test_scaffolds
O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccccn1,test_scaffolds
CCC(NC(=O)c1[nH]c(C)c(C(=O)OC)c1C)c1ccc(OC)cc1,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)c1[nH]c(C)c(C(=O)OC)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NC(C)c2cc3ccccc3o2)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NC(C)c2cc(C)ccc2OC)c1C,test_scaffolds
CCn1c(=O)n(CC(=O)Nc2ccccn2)c2ccccc21,test_scaffolds
Cc1ccccc1CNC(=O)CCc1ccc2c(c1)OCO2,test_scaffolds
COc1ccccc1C(=O)COC(=O)c1cnn(C)c1,test_scaffolds
CCCC(C)NC(=O)COC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
O=C(Nc1ccccc1O)c1ccc(-n2cncn2)cc1,test_scaffolds
CN(Cc1nc2ccccc2c(=O)[nH]1)C1CCCCCC1,test_scaffolds
Cc1nc(COc2ccccc2C(=O)NCCC(C)C)no1,test_scaffolds
CCC(CC)NC(=O)c1ccccc1OCc1noc(C)n1,test_scaffolds
Cc1cc(CNC(=O)NCc2ccccc2)ccc1F,test_scaffolds
CCN(CC)S(=O)(=O)c1cc(C(=O)N2CCOC(C)C2)n(C)c1,test_scaffolds
CCc1ccccc1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O,test_scaffolds
NC(=O)C(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1,test_scaffolds
O=C(CNc1ccc2nnc(C(F)(F)F)n2n1)NCc1ccco1,test_scaffolds
COc1cc(C)c(NC(=O)CCOc2ccccc2F)cc1OC,test_scaffolds
CCCCCc1nnc(NC(=O)Cn2cnnn2)s1,test_scaffolds
CCCCCc1nnc(NC(=O)c2cccc(N(C)C)c2)s1,test_scaffolds
CCCCCc1nnc(NC(=O)c2cccc(NC(C)=O)c2)s1,test_scaffolds
CCOc1ccc(OCC(=O)Nc2nnc(C)s2)cc1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)s1,test_scaffolds
Cc1nnc(NC(=O)c2cc(S(C)(=O)=O)ccc2C)s1,test_scaffolds
Cc1nnc(NC(=O)CCCSc2ccc(Cl)cc2)s1,test_scaffolds
CSc1ccc(Cl)c(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
Cc1nnc(NC(=O)C(C)Oc2ccc(Cl)cc2)s1,test_scaffolds
Cc1nnc(NC(=O)CCc2nc3ccccc3s2)s1,test_scaffolds
CC1c2ccc3c(c2CN2CCc4cc5c(cc4C12)OCO5)OCO3,test_scaffolds
COC(=O)c1ccc(OC(=O)c2ccc(F)cc2F)c(OC)c1,test_scaffolds
N#Cc1c(CSc2nc(-c3ccccc3)cn2N)cn2ccccc12,test_scaffolds
O=c1oc2cc(Oc3ccc4nnnn4n3)ccc2c2c1CCC2,test_scaffolds
c1csc(C(CNc2ccc3nnnn3n2)N2CCOCC2)c1,test_scaffolds
CC(NS(=O)(=O)N1CCCCCC1)c1ccc(-n2cncn2)cc1,test_scaffolds
O=S(=O)(NCc1ccccc1Cn1cccn1)N1CCCCCC1,test_scaffolds
O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccon1,test_scaffolds
CC1C(=O)N2CCN(C(=O)NCc3ccccc3)CC2C(=O)N1C,test_scaffolds
CC(C)C1NC(=O)C2CN(C(=O)Nc3ccccc3)CCN2C1=O,test_scaffolds
Cc1ccc(NC(=O)C(C)Oc2cccc(-n3cnnn3)c2)cc1,test_scaffolds
Cc1ccc(OCc2cc(=O)n3ccsc3n2)c(C)c1,test_scaffolds
CCOc1cc(C#N)ccc1OCC(=O)N1CC(C)CC(C)C1,test_scaffolds
NC(=O)c1ccc(OCCOc2cccc(Br)c2)cc1,test_scaffolds
Cc1ccc(C)c(OCCOc2ccc(C(N)=O)cc2)c1,test_scaffolds
Cc1cccc(C)c1OCCOc1ccc(C(N)=O)cc1,test_scaffolds
CC(=O)c1ccccc1OCCOc1ccc(C(N)=O)cc1,test_scaffolds
N#Cc1ccc(OCCOc2ccc(C(N)=O)cc2)cc1,test_scaffolds
O=C(Cn1cc(Br)ccc1=O)NC1CC1,test_scaffolds
O=C(Cn1cc(Br)ccc1=O)NC1CCCC1,test_scaffolds
O=C(Cn1cc(Br)ccc1=O)NCCc1ccccc1,test_scaffolds
COc1cccc(C(N)=O)c1OCCOc1ccc(F)cc1,test_scaffolds
Cc1ccc(OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
O=C(COc1cccc(Br)c1)NCc1cccs1,test_scaffolds
CN(Cc1ccccc1)C(=O)COc1ccc2c(c1)OCO2,test_scaffolds
Cc1ccc(CNC(=O)COc2ccc3c(c2)OCO3)cc1,test_scaffolds
CC(NC(=O)COc1ccc2c(c1)OCO2)c1ccc(F)cc1,test_scaffolds
Cc1ccccc1C(C)NC(=O)COc1ccc2c(c1)OCO2,test_scaffolds
CC(=O)Nc1ccccc1OCC(=O)N1CC(C)CC(C)C1,test_scaffolds
CC(=O)Nc1ccccc1OCCOc1ccc(C#N)cc1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1c(C)cccc1C(C)C,test_scaffolds
O=C(Cn1cnnn1)Oc1ccc(Cl)c2ccccc12,test_scaffolds
CCNC(=O)c1nn(CC2CC2)c2c1CN(Cc1ccc(C)o1)CC2,test_scaffolds
CC1NC(=O)C2CN(C(=O)Nc3cccc(F)c3)CCN2C1=O,test_scaffolds
CC(C)CC1NC(=O)C2CN(C(=O)Nc3ccccc3)CCN2C1=O,test_scaffolds
CC1C(=O)N2CCN(C(=O)Nc3ccccc3)CC2C(=O)N1C,test_scaffolds
CC(O)C1NC(=O)C2CN(C(=O)NCc3ccccc3)CCN2C1=O,test_scaffolds
CC1NC(=O)C2CN(C(=O)NCc3ccccc3)CCN2C1=O,test_scaffolds
CC1NC(=O)C2CC(NC(=O)NC3CCCCC3)CN2C1=O,test_scaffolds
CC(O)C1NC(=O)C2CN(C(=O)Nc3ccccc3)CCN2C1=O,test_scaffolds
CC1NC(=O)C2CN(C(=O)c3ccc4ccccc4c3)CCN2C1=O,test_scaffolds
CC(C)C1NC(=O)C2CC(NC(=O)NC3CCCCC3)CN2C1=O,test_scaffolds
CCC1NC(=O)C2CN(C(=O)Nc3ccccc3)CCN2C1=O,test_scaffolds
CC(=O)N1CC(=O)N(CC(C)C)CC(OCc2cccc(F)c2)C1,test_scaffolds
C=CCn1nc(C(=O)OCC)c2c1CCN(C(=O)c1cscn1)C2,test_scaffolds
CCCC1NC(=O)C2CN(C(=O)Nc3ccccc3)CCN2C1=O,test_scaffolds
CCOC(=O)c1nn(CC)c2c1CN(C(=O)c1cccnc1)CC2,test_scaffolds
O=C1NC(CO)C(=O)N2CCN(C(=O)Nc3cccc(F)c3)CC12,test_scaffolds
CCC1NC(=O)C2CN(C(=O)NCc3ccccc3)CCN2C1=O,test_scaffolds
CCc1cccc(NC(=O)c2cnc3sccn3c2=O)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc3sccn3c2=O)c(Cl)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
CCOC(=O)c1nn(CC)c2c1CN(C(=O)c1csc(C)n1)CC2,test_scaffolds
CC#CC(=O)N1CC(=O)N(CC(C)C)CC(OCc2ccccc2)C1,test_scaffolds
Cc1cc(C(=O)OCc2cc(-c3cccs3)on2)c(C)o1,test_scaffolds
O=c1cc(CSc2nnc(-c3ccccc3)o2)nc2ccccn12,test_scaffolds
CC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O,test_scaffolds
CCCn1nc(C(=O)OC(C(N)=O)c2ccccc2)ccc1=O,test_scaffolds
COc1c(C(=O)c2ccccc2)ccc2c1OCO2,test_scaffolds
O=C(NC1CCOc2ccccc21)c1c[nH]nc1-c1ccc(F)cc1,test_scaffolds
O=C1CC(C(=O)NC2CCOc3ccccc32)c2ccc(F)cc2N1,test_scaffolds
COc1ccc(C(=O)Oc2ccccc2OC)cc1,test_scaffolds
Cc1nc(NC(=O)Cn2cnc3c(cnn3C)c2=O)sc1C,test_scaffolds
CC(=O)Nc1ccccc1OC(=O)c1ccccc1F,test_scaffolds
CC(=O)c1ccccc1OC(=O)c1ccccc1F,test_scaffolds
CC(=O)c1ccc(OC(=O)c2ccccc2F)cc1,test_scaffolds
COc1ccc(-n2cnnc2SCC(=O)Nc2ccon2)cc1,test_scaffolds
COc1cc(C)ccc1OC(=O)c1nc2nccc(C)n2n1,test_scaffolds
Cc1cc(F)ccc1NC(=O)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
Cc1cc(F)ccc1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O,test_scaffolds
Cc1cc(F)ccc1NC(=O)C1CC(=O)N(c2ccccc2Cl)C1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(F)cc1C,test_scaffolds
COCCc1ccc(OC(=O)c2cccc(S(C)(=O)=O)c2)cc1,test_scaffolds
COCCc1ccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)c1ccncc1,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)c1cccc(N(C)C)c1,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)c1cccc(F)c1,test_scaffolds
CCOc1ccc(CC(=O)NCc2ccccc2F)cc1,test_scaffolds
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ccccc3F)ccc21,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)Oc1ccc(-n2cnnn2)cc1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)Oc1ccc(-n2cnnn2)cc1,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)no1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)CCOc1ccccc1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)CCOc1ccccc1F,test_scaffolds
O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)NC1CCCC1,test_scaffolds
Cc1csc(=O)n1CCC(=O)N1CCN(c2ncccn2)CC1,test_scaffolds
CC1CCCC(NC(=O)Cn2c(=O)cnc3ccccc32)C1C,test_scaffolds
COc1ccc(CNC(=O)Cc2coc3ccc4ccccc4c23)cn1,test_scaffolds
CCC(NC(=O)c1[nH]c(C)c(C(=O)OC)c1C)c1ccc(Cl)cc1,test_scaffolds
Cc1ccc(SCCNC(=O)c2ccccn2)cc1,test_scaffolds
COc1ccccc1C(=O)COC(=O)c1cnn(C)c1C,test_scaffolds
CC1CC1C(=O)NCc1ccccc1S(=O)(=O)N(C)C,test_scaffolds
Cc1nn(C)c2sc(C(=O)OC(C)C(=O)NC(C)(C)C)cc12,test_scaffolds
COc1cccc(CNC(=O)CSc2nc(C3CC3)n[nH]2)c1,test_scaffolds
Nc1nc(N)nc(CSc2ncn(-c3ccccc3)n2)n1,test_scaffolds
CC(=O)N1CCC(NS(=O)(=O)c2ccc3ccccc3c2)CC1,test_scaffolds
Nc1cc(N)nc(SCc2coc(-c3ccccc3)n2)n1,test_scaffolds
O=c1c2sccc2ncn1Cc1ccc2c(c1)OCO2,test_scaffolds
O=C(CCc1ncc(-c2ccccc2)o1)NC1CCOc2ccccc21,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2cc(C)nc3c2c(C)nn3C)CC1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C)o1,test_scaffolds
O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC=CCC1,test_scaffolds
CCc1nc2ccccc2c(C(=O)Nc2ccc(C(N)=O)cc2)c1C,test_scaffolds
Cc1oc(-c2ccccc2)nc1CSc1nccn1C,test_scaffolds
COc1ccccc1NC(=O)Cc1cnn(-c2ccccc2)c1,test_scaffolds
O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccc(Cl)cc1,test_scaffolds
O=C(c1cnc2ccccn2c1=O)N1CCN(c2ncccn2)CC1,test_scaffolds
O=C(c1cnc2ccccn2c1=O)N1CCc2ccccc2C1,test_scaffolds
O=C(Cc1cnn(-c2ccccc2)c1)Nc1nccs1,test_scaffolds
O=C(NCc1ccncc1)c1cnc2ccccn2c1=O,test_scaffolds
Cc1ccc(NC(=O)Cc2cnn(-c3ccccc3)c2)c(O)c1,test_scaffolds
CN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)N1CCCCCC1,test_scaffolds
CCn1nnc2cc(C(=O)OCc3cn4ccccc4c3C#N)ccc21,test_scaffolds
C=CCNc1nc(C(=O)OCc2cn3ccccc3c2C#N)cs1,test_scaffolds
N#Cc1c(COC(=O)c2cnn(-c3ccccc3)c2)cn2ccccc12,test_scaffolds
Cc1noc(N)c1C(=O)OC(C)C(=O)N1CCCc2ccccc21,test_scaffolds
Cc1noc(N)c1C(=O)OCC(=O)N(C)Cc1ccc(F)cc1,test_scaffolds
Cc1noc(N)c1C(=O)OCC1CC1(Cl)Cl,test_scaffolds
C#CCn1c(C2CCCN2C(C)=O)nc2ccccc21,test_scaffolds
Cn1nc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)ccc1=O,test_scaffolds
CNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br,test_scaffolds
CNC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
CCNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COC(=O)c1cc(CNC(=O)Cc2ccc(F)cc2)ccc1OC,test_scaffolds
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccco1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)Nc2cccc3cccnc23)c1,test_scaffolds
COC(=O)c1cc(CNC(=O)Cc2ccc(C)cc2)ccc1OC,test_scaffolds
CC1CCC(NC(=O)Cn2c(=O)cnc3ccccc32)CC1,test_scaffolds
CS(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccon2)CC1,test_scaffolds
O=C(CSc1n[nH]c(C=Cc2ccc(F)cc2)n1)N1CCCCC1,test_scaffolds
CC(=O)c1ccc(NC(=O)Cc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
COc1cccc(NC(=O)Cc2cnn(-c3ccccc3)c2)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)Cc1cnn(-c2ccccc2)c1,test_scaffolds
O=C(Cc1cnn(-c2ccccc2)c1)Nc1cccc(C(F)(F)F)c1,test_scaffolds
O=C(CCC1Cc2ccccc2NC1=O)Nc1nccs1,test_scaffolds
Cc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCCCC3)c12,test_scaffolds
Cc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCC(C)CC3)c12,test_scaffolds
O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccc(F)c(F)c1F,test_scaffolds
O=C(Cc1cnn(-c2ccccc2)c1)Nc1cc(F)ccc1F,test_scaffolds
Cc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCCC(C)C3)c12,test_scaffolds
Cc1csc(NC(=O)Cc2cnn(-c3ccccc3)c2)n1,test_scaffolds
Cc1csc(NC(=O)CCC2Cc3ccccc3NC2=O)n1,test_scaffolds
O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
CCOc1ccccc1NC(=O)Cc1cnn(-c2ccccc2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)Cc1cnn(-c2ccccc2)c1,test_scaffolds
Cc1cnc(NC(=O)CCC2Cc3ccccc3NC2=O)s1,test_scaffolds
CN(Cc1nnc2n1CCC2)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccn(C)n2)Oc2ccccc21,test_scaffolds
Cn1ccc(NC(=O)c2ccc(-n3cncn3)cc2)n1,test_scaffolds
CCn1c(=O)n(CCC(=O)Nc2ccn(C)n2)c2ccccc21,test_scaffolds
Cn1ccc(NC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)n1,test_scaffolds
CNC(=O)c1ccc(NC(=O)Cc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
O=C(Cc1cnn(-c2ccccc2)c1)Nc1cc(Cl)ccc1F,test_scaffolds
Cc1cc(C(=O)Nc2cccc3cccnc23)c2c(C)nn(C)c2n1,test_scaffolds
Cc1nc(NC(=O)Cc2cnn(-c3ccccc3)c2)sc1C,test_scaffolds
Cc1nc(NC(=O)CCC2Cc3ccccc3NC2=O)sc1C,test_scaffolds
Cc1cnc(NC(=O)Cc2cnn(-c3ccccc3)c2)s1,test_scaffolds
CC(C#N)OC(=O)c1ccccc1NCc1ccco1,test_scaffolds
COc1cc(C#N)ccc1OCc1nc2ccccc2n1C(F)F,test_scaffolds
N#Cc1c(CN2C(=O)c3ccccc3S2(=O)=O)cn2ccccc12,test_scaffolds
Cc1occc1C(=O)OCc1nc2ccccc2n1C(F)F,test_scaffolds
O=C(OCc1nc2ccccc2n1C(F)F)c1ccoc1,test_scaffolds
Cc1n[nH]c(SC(C)C(=O)Nc2sccc2C#N)n1,test_scaffolds
Cc1cnc(C(=O)NCc2ccccc2Cn2cccn2)cn1,test_scaffolds
CC(C)n1nc(C(=O)Nc2ccc(C#N)cc2)c2ccccc2c1=O,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccc(C#N)cc2)CC1=O,test_scaffolds
Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(C#N)cc1)c(=O)n2C,test_scaffolds
N#Cc1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)nc1n2CCCCC1)c1ccncc1,test_scaffolds
Cc1sc(NC(=O)C(C)C)nc1-c1ccc(F)cc1,test_scaffolds
CCCN(Cc1ccccc1)C(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
Cc1cccc(C)c1NC(=O)C(C)N1CC(C)OC(C)C1,test_scaffolds
O=C(CN1CCN(c2ccccc2)CC1)c1ccc[nH]1,test_scaffolds
CC(C(=O)Nc1ccccc1Cl)N1CCOCC1,test_scaffolds
CC(=O)N1CCN(CC(=O)N(CCC#N)c2ccccc2)CC1,test_scaffolds
Cc1cccc(N2CCN(CC(=O)c3ccc[nH]3)CC2)c1C,test_scaffolds
OC12CC(C3COC1O3)n1c(nc3ccccc31)N2,test_scaffolds
COc1ccc(C(=O)OC2CC3CCC(C2)N3C(C)=O)cc1OC,test_scaffolds
CC1CC1C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1,test_scaffolds
Cc1ccccc1C(C)NC(=O)CCN1C(=O)COc2ccccc21,test_scaffolds
CC(NC(=O)c1cccc(NC(N)=O)c1)c1ccc2ccccc2c1,test_scaffolds
N#CC12C(N)=NC3(OCCO3)C1(C#N)C2c1ccco1,test_scaffolds
Fc1ccccc1-c1cnnc(N2CCc3ccccc3C2)n1,test_scaffolds
COc1ccc(CC2CN(S(=O)(=O)N3CCCC3)CCO2)cc1,test_scaffolds
Cn1nccc1C(=O)N1CCC2(CCCN(CC3CCC3)C2=O)C1,test_scaffolds
COc1ccc(-c2nc(CN(C)Cc3nnc(C)o3)c(C)o2)cc1C,test_scaffolds
COC1CCN(c2nc3nonc3nc2NC2CCCC2)CC1,test_scaffolds
O=C(NCC1(N2CCOCC2)CCCC1)C1CCC(=O)N(C2CC2)C1,test_scaffolds
COCC1CCCN(C(=O)c2coc(COc3ccccc3F)n2)C1,test_scaffolds
COCC(=O)NC1CCCc2c1cnn2-c1cccc(C)c1C,test_scaffolds
COC(=O)CCCNC(=O)c1ccc2oc(C(C)C)nc2c1,test_scaffolds
O=C(c1cccc(Cl)c1)N1CCOC(Cc2ccccc2)C1,test_scaffolds
Cc1ccccc1CNc1nc(C)c(-c2ccn(C)n2)s1,test_scaffolds
O=C(CCn1cncn1)NC1CCCc2nc(-c3ccccc3)ncc21,test_scaffolds
CCn1cc(CNc2nncc(-c3cc4ccccc4o3)n2)cn1,test_scaffolds
Cc1cc2cccc(C(=O)N3CCC4(CCCN(C)C4=O)C3)c2o1,test_scaffolds
Cc1ccc2oc(C(=O)NCC3CCCCO3)c(C)c2c1,test_scaffolds
COCC(=O)NC1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1,test_scaffolds
Fc1ccccc1-c1noc(-c2ccc(NC3CC3)nc2)n1,test_scaffolds
O=C(C1CCN(c2ccccc2)C1=O)N1CCOCC1,test_scaffolds
COc1cccc(OCc2nc(C(=O)N3CCCC(C)C3)co2)c1,test_scaffolds
Cc1cccc(-c2nc(CN(C)Cc3nnc(C)o3)c(C)o2)c1,test_scaffolds
Cc1ccccc1-c1noc(-c2ccc(NCCn3cccn3)nc2)n1,test_scaffolds
Cc1nnc(CNC(=O)c2oc3c(C)c(C)ccc3c2C)o1,test_scaffolds
O=C1NCCN(Cc2ccoc2)C1CC(=O)N1CCOCC1,test_scaffolds
C=Cc1ccc(C(=O)N2CCOC(Cc3cccc(OC)c3)C2)cc1,test_scaffolds
CCc1nc(C)c(C(=O)N2CCOC(CCCC(C)C)C2)o1,test_scaffolds
Fc1ccccc1-c1noc2c1CN(Cc1ccsc1)CC2,test_scaffolds
COc1ccc(-c2nc(CN(C)Cc3nnc(C)o3)c(C)o2)c(F)c1,test_scaffolds
Cc1cc(C)n(CCNc2nncc(-c3cccc(Cl)c3)n2)n1,test_scaffolds
c1ccc(-c2csc(CN3CCc4nncn4CC3)n2)cc1,test_scaffolds
CSc1nnc(CNC(=O)c2cccs2)n1Cc1ccccc1,test_scaffolds
CCc1nc(C)c(C(=O)N2CCOC(Cc3ccc(F)cc3)C2)o1,test_scaffolds
O=C(c1ccncc1)N1CCOC(CCc2ccccc2)C1,test_scaffolds
C=CCNc1ccc(C(=O)NCc2nc(CC)cs2)cn1,test_scaffolds
COC(=O)C1CC(NC(C)=O)CN1Cc1ccc2ccccc2c1,test_scaffolds
Cc1cc(-c2nnc(CCC(=O)NCCc3cccs3)o2)no1,test_scaffolds
COc1cccc(-c2noc3c2CN(C(=O)c2cc(C)on2)CC3)c1,test_scaffolds
CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1Cc1ccoc1,test_scaffolds
O=C(CC1C(=O)NCCN1Cc1cccc(F)c1F)NC1CC1,test_scaffolds
COC(=O)c1ccc(-c2noc(CN3CC(C)OC(C)C3)n2)cc1,test_scaffolds
Cc1ocnc1C(=O)NC1CC(=O)N(Cc2cccc3ccccc23)C1,test_scaffolds
COC(=O)CCC(=O)NC1CCCc2nc(-c3cccnc3)ncc21,test_scaffolds
COCCC(=O)NC1CCCc2c1cnn2-c1ccc(C)c(C)c1,test_scaffolds
Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)C(C)(C)O)cc1,test_scaffolds
COc1ccc(CCNC(=O)C2CCC(=O)N(C3CC3)C2)c(OC)c1,test_scaffolds
O=C(NCc1cccnc1)c1cn(Cc2cccc3ccccc23)nn1,test_scaffolds
COC(=O)C1CCCCN1C(=O)c1cc(CCc2ccccc2)no1,test_scaffolds
O=c1oc2cc(O)cc(O)c2cc1-c1ccccc1,test_scaffolds
CC(C)CCC(=O)NCC1Cc2cccc(-c3ncccn3)c2O1,test_scaffolds
CC(=O)NCC1Cc2cc(C)cc(-c3ccccn3)c2O1,test_scaffolds
CC(C)(C)CC(=O)NCC1Cc2cccc(-c3ncccn3)c2O1,test_scaffolds
CC(C)(C)C(=O)NCC1Cc2cccc(-c3ncccn3)c2O1,test_scaffolds
CCOC(=O)c1ccc2ncc(C(=O)OCC)c(N)c2c1,test_scaffolds
CCOC(=O)c1cnc2ccc(Cl)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2c(Cl)cccc2c1N,test_scaffolds
CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Cl,test_scaffolds
C=CCCC(=O)NCC1Cc2cccc(-c3ncccn3)c2O1,test_scaffolds
C(=Cc1ccco1)CN1CCc2nnc(-c3ccccc3)n2CC1,test_scaffolds
CN(C(=O)c1cc(CCc2ccccc2)no1)C1CCOC1,test_scaffolds
CCN1CCN(C(=O)CCC2CCCC2)CCC1=O,test_scaffolds
Cc1cccnc1-c1cccc2c1OC(CNC(=O)C(C)C)C2,test_scaffolds
CCC(=O)NC1CC(C(=O)OC)N(Cc2ccc3ccccc3c2)C1,test_scaffolds
Cn1cccc1CN1CCOc2c(O)cc(-c3cccs3)cc2C1,test_scaffolds
CCN1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CCC1=O,test_scaffolds
c1cc(CN2CCc3nnc(C4CCCO4)n3CC2)cs1,test_scaffolds
CC(C)CN1CCN(C(=O)c2ccc(-c3ccco3)cc2)CCC1=O,test_scaffolds
C=CCNc1ncnc2sc(C(=O)NCC3CC3)c(C)c12,test_scaffolds
COc1cccc(N2C(=O)CN(C(=O)c3ccccc3)CC2C)c1,test_scaffolds
Cc1cc2c(c(-c3ccccn3)c1)OC(CNC(=O)CC1CC1)C2,test_scaffolds
Cc1ncoc1C(=O)NCC1Cc2cccc(-c3ccccn3)c2O1,test_scaffolds
Cc1cc2c(c(-c3ccccn3)c1)OC(CNC(=O)C(C)C)C2,test_scaffolds
O=C(NCCCN1CCCC1=O)c1cc(Cc2ccc(F)cc2)no1,test_scaffolds
CCN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CCC1=O,test_scaffolds
Cc1nc(NCc2cc(F)c(F)c(F)c2)sc1-c1ccn(C)n1,test_scaffolds
O=C(CCOc1ccccc1)Nc1ccc(F)c(F)c1F,test_scaffolds
CCCC(=O)NCC1Cc2cccc(-c3ncccn3)c2O1,test_scaffolds
CSc1ccc(CC(=O)N2CCC3(CCC(=O)N3C)CC2)cc1,test_scaffolds
O=C(Cc1cccc(F)c1F)N1CCCC(c2ccncn2)C1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccc(F)cc2F)CC1=O,test_scaffolds
O=C(Nc1ccc(F)cc1F)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
CC(=O)NCC1Cc2cc(-c3ncccc3C)ccc2O1,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3cc(F)ccc3F)CC2=O)cc1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2cc(F)ccc2F)CC1=O,test_scaffolds
O=C(Nc1cc(F)ccc1F)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
CC#CC(=O)NCC1Cc2cccc(-c3ncccc3C)c2O1,test_scaffolds
O=C(CCOc1ccccc1)Nc1cc(F)ccc1F,test_scaffolds
O=C(Cc1coc2cc3c(cc12)CCC3)OCc1cccnc1,test_scaffolds
Cn1c(=O)c2c(ncn2CC(=O)OCc2cccnc2)n(C)c1=O,test_scaffolds
C=CCC(=O)NCC1Cc2cccc(-c3ncccn3)c2O1,test_scaffolds
CCn1nc(C)c(CN2CC(=O)N(c3ccccc3C)C(C)C2)c1C,test_scaffolds
CSc1ccccc1N1C(=O)C2CC1CN2C(=O)CC1CCCC1,test_scaffolds
Cc1csc(NC(=O)Cn2cnc3sccc3c2=O)n1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(F)cc1Cl,test_scaffolds
Cn1cnc2c1c(=O)n(CC(=O)OC1CCCCCC1)c(=O)n2C,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccc(F)c(F)c2)CC1=O,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
Cc1cnc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cn1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3ccc(Cl)c(Cl)c3)nc2n1,test_scaffolds
O=c1cc(C=Cc2ccc3c(c2)OCO3)[nH]c2ccccc12,test_scaffolds
CCOC(=O)c1oc2c(C)cccc2c1CN1CCOCC1,test_scaffolds
CCOC(=O)c1oc2ccc(Cl)cc2c1CN1CCOCC1,test_scaffolds
COc1ccc2nc(SCC(=O)N3CCc4ccccc43)[nH]c2c1,test_scaffolds
COCn1cc(S(=O)(=O)c2ccc(C)cc2)c2cc(OC)ccc21,test_scaffolds
Cc1cc(NC(=O)CN2CCOCC2)ccc1Cl,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(Cl)c(Br)c1,test_scaffolds
Cc1c(F)cccc1NC(=O)CN1CCOCC1,test_scaffolds
Cc1csc(NC(=O)CSc2ncccc2C#N)n1,test_scaffolds
CCOc1ccccc1-c1nnc(SCC(=O)N2CCOCC2)o1,test_scaffolds
CCOc1ccccc1-c1nnc(SCC(=O)N2CCCCC2)o1,test_scaffolds
O=C(CSc1nnc(-c2ccccc2)o1)Nc1ccccc1O,test_scaffolds
CC(C)(C)OC(=O)N1CCNC(c2cccnc2)C1,test_scaffolds
COc1ccccc1OC1C(=O)N=C(c2ncccn2)NC1=O,test_scaffolds
NC(=O)C1Cc2ccccc2CN1CCCOc1ccccc1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1CCCOc1ccc(F)cc1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1Cc1cccc(F)c1F,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccc(CC#N)cc2)cc1,test_scaffolds
CC(NC(=O)c1ccc2c(c1)OCC(=O)N2)c1cc2ccccc2o1,test_scaffolds
Cc1oc(-c2cccs2)nc1CN1CC(C)OC(C)C1,test_scaffolds
CCN(Cc1ccccc1)C(=O)COc1ccc2ccc(=O)oc2c1,test_scaffolds
CN(CCOc1ccccc1F)Cc1cc(=O)oc2cc(O)ccc12,test_scaffolds
Fc1cccc(-c2n[nH]c3c2CN(Cc2nccs2)CC3)c1,test_scaffolds
Cc1noc(-c2ccc(NC(C)Cc3cccnc3)nc2)n1,test_scaffolds
Cc1ccccc1CCNC(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
CC(C)(O)C(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F,test_scaffolds
CSc1ccccc1C(=O)N1CCOC(CCc2ccccc2)C1,test_scaffolds
CC(C)Cc1noc(-c2ccc(NC(C)Cc3cccnc3)nc2)n1,test_scaffolds
CC(=O)N1CCC(C(=O)N2CCOC(CCCC(C)C)C2)CC1,test_scaffolds
c1cnc2ccc(CNc3nc4nonc4nc3NC3CC3)cc2c1,test_scaffolds
CN(C)c1ncc(CNCc2cccnc2Oc2ccccc2)s1,test_scaffolds
Cc1cnc(CNc2nncc(-c3cccc4ccccc34)n2)cn1,test_scaffolds
CCc1csc(CNC(=O)c2ccc(NC3CCOCC3)nc2)n1,test_scaffolds
CN(C)c1ncc2c(n1)CCCC2NC(=O)c1ccncc1,test_scaffolds
O=C(NCCCc1ccc(F)cc1)c1cc(CN2CCOCC2)on1,test_scaffolds
CC(C)(C)NC(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
COc1ccc(CN(C(=O)C2CCOC(C)(C)C2)C2CC2)cc1,test_scaffolds
C=CCCC(=O)NC1CCCc2c1cnn2-c1cc(C)cc(C)c1,test_scaffolds
CCC(=O)NCC1Cc2cccc(-c3ncccn3)c2O1,test_scaffolds
COCCN1CC(C(=O)NCCc2cn3ccccc3n2)CCC1=O,test_scaffolds
COc1ccc(NC(=O)NC2CC(=O)N(CC(C)(C)C)C2)c(OC)c1,test_scaffolds
O=C(c1ccoc1)N1CCC2(CCCN(CC3CCCCC3)C2=O)C1,test_scaffolds
C=CCN1CCN(C(=O)C2(c3ccc(Cl)cc3)CCC2)CCC1=O,test_scaffolds
CC(=O)NC1CC(C)(C)Cc2c1cnn2-c1cccc(F)c1,test_scaffolds
Cc1noc(-c2ccc(N(CC3CCC(=O)N3)C(C)C)nc2)n1,test_scaffolds
COc1ccccc1CCC(=O)N1CCc2nncn2CC1,test_scaffolds
C=CCNc1ccc(C(=O)N2CCC(CCn3cccn3)CC2)cn1,test_scaffolds
CC(C)(C)CN1CC(NC(=O)CCc2ccsc2)CC1=O,test_scaffolds
COCCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1cccc(F)c1,test_scaffolds
CCn1cnnc1CN(C)c1ccc(-c2nc(C(C)C)no2)cn1,test_scaffolds
Cc1n[nH]cc1C(=O)N1CCC(C2CCN(c3ncccn3)CC2)C1,test_scaffolds
Fc1cccc(-c2cnnc(N3CCCC3c3nccs3)n2)c1,test_scaffolds
Cc1ccccc1-c1cnnc(NCCCOc2cccnc2)n1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCC(CCn3cccn3)CC2)cn1,test_scaffolds
O=C(NC1CC(=O)N(CCc2ccccc2)C1)c1ccccn1,test_scaffolds
Cc1ccn(CC(=O)NC2CC(=O)N(CC3CCCCC3)C2)n1,test_scaffolds
O=C(C1CCC1)N1CCC2(CCCN(Cc3ccc(F)cc3)C2=O)C1,test_scaffolds
COc1cc(C)ccc1OCc1nc(C(=O)N2CCC(C)CC2)co1,test_scaffolds
COCC(=O)NC1CC(=O)N(CC2CCCCC2)C1,test_scaffolds
CC(C)(O)C(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,test_scaffolds
Fc1ccc(NC2CCCN(Cc3cnc[nH]3)C2)cc1,test_scaffolds
O=C(CCc1cnccn1)N1CCOC(CCCc2ccccc2)C1,test_scaffolds
c1ccc2c(-c3cnnc(NCc4ncc[nH]4)n3)cccc2c1,test_scaffolds
Cc1cnc(C(=O)NC2CC(=O)N(CCCc3ccccc3)C2)cn1,test_scaffolds
COc1cc(NC(=O)CCOc2ccccc2F)cc(OC)c1,test_scaffolds
O=C(Cc1cccnc1)N1CCCC(Nc2ccc(F)cc2)C1,test_scaffolds
O=C(NCc1cccnc1-n1ccnc1)C1CCCCO1,test_scaffolds
COCC1CCCCN1C(=O)c1coc(COc2ccccc2)n1,test_scaffolds
CCCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1,test_scaffolds
Cc1nnc(CN(C)Cc2nc(-c3ccc(F)cc3F)oc2C)o1,test_scaffolds
Cc1ccc(F)cc1NC(=O)C1CC(=O)N(c2ccccc2Cl)C1,test_scaffolds
COCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1C,test_scaffolds
COCc1noc(-c2ccc(NCc3ccc4c(c3)OCO4)nc2)n1,test_scaffolds
COc1cc(OC)c(C(=O)NCC2CC3C=CC2C3)cc1OC,test_scaffolds
Cc1ccc(-n2cnc3cc(C#N)c(C#N)cc32)cc1,test_scaffolds
Cc1ccc(-n2c(C)nc3cc(C#N)c(C#N)cc32)cc1,test_scaffolds
CC(=O)NCC1CCN(S(=O)(=O)N2CCOCC2)CC1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)NC3CCCC3)cc2)n1,test_scaffolds
O=C1CC(c2ccccc2OCc2ccccc2F)c2cn[nH]c2N1,test_scaffolds
O=C1CC(c2ccccc2OCc2ccc(F)cc2)c2cn[nH]c2N1,test_scaffolds
COc1ccc(C)cc1NC(=O)CCc1nc(-c2cccnc2)no1,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)Nc1ccc(F)c(Cl)c1,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)Nc1ccc(F)cc1F,test_scaffolds
CC(=O)c1ccc(NC(=O)CCc2nc(-c3cccnc3)no2)cc1,test_scaffolds
COc1ccc(-c2noc(C(=O)NCc3ccco3)n2)cc1,test_scaffolds
COc1ccc(-c2noc(C(=O)NCc3cccnc3)n2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)CCOc1ccccc1,test_scaffolds
COCCNC(=O)c1nc(Cn2cc(Br)cn2)no1,test_scaffolds
COCCNC(=O)c1nc(Cn2nc(C)c(Cl)c2C)no1,test_scaffolds
Cc1nn(Cc2noc(C(=O)NCC3CCCO3)n2)c(C)c1Cl,test_scaffolds
Cn1cnnc1SCC(=O)NCc1ccc2oc(=O)n(C)c2c1,test_scaffolds
Cn1c(=O)oc2ccc(CNC(=O)CSc3ccccn3)cc21,test_scaffolds
CCOC(=O)C1=C(C)Oc2nc(C)[nH]c(=O)c2C1c1ccco1,test_scaffolds
Cc1[nH]c(NC(=O)CSc2nc(N)n[nH]2)c(C#N)c1C,test_scaffolds
CCOC(=O)c1sc(=NC(=O)CSc2n[nH]c(N)n2)[nH]c1C,test_scaffolds
O=C(c1cccnc1NCc1ccc(Cl)cc1)N1CCOCC1,test_scaffolds
COc1ccc(CNc2ncccc2C(=O)N2CCOCC2)cc1,test_scaffolds
CCC(CC)NC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccc(C)c(F)c2)CC1=O,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1F,test_scaffolds
O=C1CC(c2cccnc2)c2c(sc3c2CCCC3)N1,test_scaffolds
CC1CCc2c(sc3c2C(c2ccncc2)CC(=O)N3)C1,test_scaffolds
COc1ccc2[nH]cc(CCNC(=O)c3c[nH]c4ccccc34)c2c1,test_scaffolds
CC1CCc2c(sc3c2C(c2cccnc2)CC(=O)N3)C1,test_scaffolds
O=C1CC(c2ccncc2)c2c(sc3c2CCCC3)N1,test_scaffolds
Cn1c(=O)c2cc(C(=O)NCc3ccncc3)ccc2n(C)c1=O,test_scaffolds
COc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1Cl,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1,test_scaffolds
N#CCSc1nnc(-c2cccc(OCc3ccccc3)c2)n1N,test_scaffolds
CCCc1cc(C(=O)Nc2cccnc2)sc1C,test_scaffolds
Cc1ccccc1OCCN(C)Cc1cc(=O)oc2cc(O)ccc12,test_scaffolds
OC1(c2cc(-c3ccccc3)no2)CCC2COC1O2,test_scaffolds
OC1(c2cc(-c3ccc(F)cc3)no2)CCC2COC1O2,test_scaffolds
Cc1ccc(-c2cc(C3(O)CCC4COC3O4)on2)cc1,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccc(OC)cc3)cnn2c1N,test_scaffolds
Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1NC(=O)c1ccccc1,test_scaffolds
CC(C)c1nnc2sc(CCc3nc4ccccc4s3)nn12,test_scaffolds
O=C(Nc1ccccc1)c1cnc2c(Cl)cccc2c1O,test_scaffolds
COc1cc(C(=O)NC2CCOC2=O)cc(OC)c1OC,test_scaffolds
CS(=O)(=O)N1CCc2cc(NC(=O)Oc3ccccc3)ccc21,test_scaffolds
COC(=O)C1CCCN1S(=O)(=O)c1cccc(N)c1,test_scaffolds
Cn1c(C(=O)Nc2ccccc2C(=O)NC2CC2)cc(=O)n(C)c1=O,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)Oc3ccccc3)ccc21,test_scaffolds
Cc1oc(=O)oc1CSc1nnc(-c2ccccc2)n1C,test_scaffolds
CCOC(=O)CCSc1nc2ccccc2o1,test_scaffolds
CCNc1nc2c(s1)C(c1ccccc1)CC(=O)N2,test_scaffolds
CCNc1nc2c(s1)C(c1ccc(O)c(OC)c1)CC(=O)N2,test_scaffolds
CCNc1nc2c(s1)C(c1cccc(O)c1)CC(=O)N2,test_scaffolds
CCNc1nc2c(s1)C(c1cc(OC)c(O)c(OC)c1)CC(=O)N2,test_scaffolds
CCNc1nc2c(s1)C(c1ccc(OC)c(O)c1)CC(=O)N2,test_scaffolds
CCNc1nc2c(s1)C(c1cccc(F)c1)CC(=O)N2,test_scaffolds
CCNc1nc2c(s1)C(c1ccc(F)c(F)c1)CC(=O)N2,test_scaffolds
O=c1[nH]c(N2CCCC2)nc2nccc(-c3ccc(F)cc3)c12,test_scaffolds
COc1ccc(-c2ccnc3nc(N4CCCC4)[nH]c(=O)c23)cc1,test_scaffolds
COc1cccc(-c2ccnc3nc(N4CCCC4)[nH]c(=O)c23)c1,test_scaffolds
CC(=O)c1c(F)cccc1N1CCN(c2ncccn2)CC1,test_scaffolds
COc1ccnc(N2CCN(c3ccccc3F)CC2)n1,test_scaffolds
O=S(=O)(c1ccc(N2CCc3ccccc32)nc1)N1CCCC1,test_scaffolds
COc1ccnc(NCCc2ccc(OC)c(OC)c2)n1,test_scaffolds
COc1ccnc(N2CCN(c3ccc(C(C)=O)cc3)CC2)n1,test_scaffolds
COc1ccnc(NC(C)c2ccccc2OC)n1,test_scaffolds
COc1ccnc(NCc2cn3ccccc3n2)n1,test_scaffolds
COc1ccnc(N2CCN(c3cc(C)nc(C(C)C)n3)CC2)n1,test_scaffolds
CC(OC(=O)c1cccnc1Sc1ccccc1)C(N)=O,test_scaffolds
Cn1c(CNC(=O)CCC(=O)c2cccs2)nc2ccccc21,test_scaffolds
Cn1c(CNC(=O)Cc2ccc(Cl)cc2)nc2ccccc21,test_scaffolds
Cn1cc(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)cn1,test_scaffolds
COc1ccccc1C(=O)NCCn1c(C)nc2ccccc21,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1cccc(Cl)c1,test_scaffolds
Cc1cccc(C(=O)NCCn2c(C)nc3ccccc32)c1C,test_scaffolds
Cc1ccccc1C(=O)NCCn1c(C)nc2ccccc21,test_scaffolds
Cc1cc(C)cc(C(=O)NCCn2c(C)nc3ccccc32)c1,test_scaffolds
Cc1ccc(C(=O)NCCn2c(C)nc3ccccc32)c(C)c1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1cc(=O)[nH]c2ccccc12,test_scaffolds
COc1ccc(OC)c(C(=O)NCCn2c(C)nc3ccccc32)c1,test_scaffolds
O=C(NCCSc1ccccc1)c1cc(=O)[nH]c2ccccc12,test_scaffolds
COc1cc(CNC(=O)Cc2ccc(F)cc2)cc(OC)c1OC,test_scaffolds
COc1ccnc(N2CCN(c3ccc(C(C)=O)cc3F)CC2)n1,test_scaffolds
CC1=CC(O)C2C(C)(C)CCCC2(C)C1(O)CO,test_scaffolds
CC1(C)CCCC2(C)C1C(O)C=C(CO)C2(O)CO,test_scaffolds
CC(=O)Nc1ccc(Sc2ncccc2C#N)cc1,test_scaffolds
Cc1nnc(Sc2ncnc3sc4c(c23)CCCC4)s1,test_scaffolds
Cc1nc(NCC(C)(C)N2CCOCC2)c2c3c(sc2n1)CCC3,test_scaffolds
O=S(=O)(c1ccc(NC2CCCCC2)nc1)N1CCOCC1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
COc1cccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
CC(CC(=O)Nc1cccc(N2CCCC2=O)c1)c1ccccc1,test_scaffolds
Cc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
Cn1ccnc1SCc1coc(-c2ccccc2)n1,test_scaffolds
O=C(NCCc1cccc(F)c1)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
Cc1nc(C(=O)NCCc2ccccc2)nn1-c1ccc(F)cc1,test_scaffolds
CC(NC(=O)Cc1ccccc1F)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
Cc1ccc(CC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)NC1CCSc2ccc(F)cc21,test_scaffolds
CCOc1ncccc1C(=O)NC1CCSc2ccc(F)cc21,test_scaffolds
O=C(Cc1ccc(Cl)cc1)NC1CCSc2ccc(F)cc21,test_scaffolds
N#Cc1ccccc1OCC(=O)NC1CCSc2ccc(F)cc21,test_scaffolds
COc1ccc(OCC(=O)NC2CCSc3ccc(F)cc32)cc1,test_scaffolds
O=C(Cc1ccccc1Cl)NC1CCSc2ccc(F)cc21,test_scaffolds
O=C(NC1CCSc2ccc(F)cc21)C1COc2ccccc2O1,test_scaffolds
O=C(Cc1cccc(F)c1)NC1CCSc2ccc(F)cc21,test_scaffolds
O=C(Cc1ccccc1F)NC1CCSc2ccc(F)cc21,test_scaffolds
Cc1ccc(CC(=O)NC2CCSc3ccc(F)cc32)cc1,test_scaffolds
CN(C)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccc1,test_scaffolds
Cc1nc(NCc2cccnc2)c2c(-c3ccccc3)csc2n1,test_scaffolds
COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc(CO)o2)n1,test_scaffolds
Cc1cc2c(c(=O)[nH]1)C(=O)OC2=Cc1ccc(C#Cc2ccccc2)o1,test_scaffolds
COc1ccccc1-n1nnnc1SCc1cccc(F)c1,test_scaffolds
CCc1oc2ccccc2c1C1NC(=O)c2ccccc2N1,test_scaffolds
Cc1ccsc1C1Nc2ccccc2C(=O)N1C,test_scaffolds
Cc1ccc(C2Nc3ccccc3C(=O)N2C)s1,test_scaffolds
CN1C(=O)c2ccccc2NC1c1cc(Br)cs1,test_scaffolds
CCc1cccc(NC(=O)CN2CC(C)OC(C)C2)c1,test_scaffolds
CCCOC(=O)c1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
COc1ccc(-c2noc(CN3CC(C)OC(C)C3)n2)cc1OC,test_scaffolds
CC1CN(Cc2nc(-c3ccc(F)cc3)no2)CC(C)O1,test_scaffolds
Cc1ccccc1-c1noc(CN2CC(C)OC(C)C2)n1,test_scaffolds
COc1ccc(-c2noc(CN3CC(C)OC(C)C3)n2)cc1,test_scaffolds
CC(NC(=O)CN(C)c1ccccc1)c1ccco1,test_scaffolds
CC(=O)N1CCN(CC(=O)N(CCC#N)c2cc(C)cc(C)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
N#Cc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
COC(=O)c1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc3c(c2)OCO3)c1C,test_scaffolds
Cc1ccc(C)c(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1,test_scaffolds
CC(C)(C)C1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1,test_scaffolds
CCCn1nc(C(=O)N2CCCCCC2)c2ccccc2c1=O,test_scaffolds
CCNC(=O)CSc1nc2ccccc2n1-c1ccc(OC)cc1,test_scaffolds
COC1(C)OC(N)(OC)C2(C#N)C(C#N)(C#N)C12C(C)=O,test_scaffolds
COc1ccc(-c2noc(CN(C)Cc3ccc(C)o3)n2)cc1OC,test_scaffolds
COc1cccc(-c2noc(CN(C)Cc3ccc(C)o3)n2)c1,test_scaffolds
O=C(Nc1cccc2c1CCCC2)c1cccc(-n2cnnn2)c1,test_scaffolds
N#Cc1ccc(CN2CCN(C(=O)C3CCCO3)CC2)cc1,test_scaffolds
O=C(C1CCCO1)N1CCN(CC(=O)N2CCc3ccccc32)CC1,test_scaffolds
COc1ccc(C(C)=O)cc1CN1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
Cc1cnc(C(=O)NCCc2ccc(Cl)cc2)cn1,test_scaffolds
CCC(=O)c1ccc(OC(=O)c2cccc(S(C)(=O)=O)c2)cc1,test_scaffolds
CCC(=O)c1ccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1,test_scaffolds
CCC(=O)c1ccc(OC(=O)c2nc3nc(C)cc(C)n3n2)cc1,test_scaffolds
COc1ccc(-c2noc(CN(C)Cc3ccco3)n2)cc1OC,test_scaffolds
COc1cccc(-c2noc(CN(C)Cc3ccco3)n2)c1,test_scaffolds
Cc1ccc(-c2noc(CN(C)Cc3ccco3)n2)cc1,test_scaffolds
COc1ccc(-c2noc(CN(C)Cc3ccco3)n2)cc1,test_scaffolds
COc1cccc(CC(=O)NCc2ccc(OC)c(OC)c2)c1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccc(C)cc2F)CC1=O,test_scaffolds
O=C(COc1ccc(F)cc1)Nc1nc(-c2cccs2)cs1,test_scaffolds
COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CC=CCC1,test_scaffolds
O=C(CC1CC2CCC1C2)Nc1cc(Cl)ccc1-n1cncn1,test_scaffolds
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccc(C(=O)OC)cc2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)COc2ccc(F)cc2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)C(C)Oc2ccc(C#N)cc2)s1,test_scaffolds
O=C(COc1ccccc1F)Nc1ccccc1N1CCOCC1,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccccc3F)ccc21,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccccc3C)ccc21,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N(Cc1ccc(F)cc1)C1CC1,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NC(C)c3cccnc3)ccc21,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NC(C)c3ccc(C)o3)ccc21,test_scaffolds
Cc1cc(C(=O)CCC(=O)NCc2ccc(Cl)cc2)c(C)s1,test_scaffolds
O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1ccc(Cl)cc1,test_scaffolds
CC1CN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC(C)O1,test_scaffolds
COc1ccccc1N1CCN(C(=O)Cc2cccc(F)c2)CC1,test_scaffolds
CCn1c(SCC(=O)NCc2ccccc2)nc2ccccc21,test_scaffolds
Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NC2CCCCC2)cc1,test_scaffolds
OC(COCc1ccc(Cl)cc1)Cn1cnc2ccccc21,test_scaffolds
Cn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1)c(=O)n2C,test_scaffolds
CN(C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccccc1,test_scaffolds
CN(C(=O)CNC(=O)COc1ccccc1)c1ccccc1,test_scaffolds
O=C(Nc1ccc(Br)cc1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
Cc1cccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1,test_scaffolds
Cc1ccccc1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O,test_scaffolds
Cc1ccccc1NC(=O)CCC(=O)c1ccc2c(c1)OCCO2,test_scaffolds
COc1ccccc1NC(=O)CNC(=O)COc1ccccc1,test_scaffolds
Cc1cccc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1C,test_scaffolds
Cc1cccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1C,test_scaffolds
Cc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c(C)c1,test_scaffolds
COc1cccc(CN(C)C(=O)Cn2cnc3ccccc3c2=O)c1,test_scaffolds
C=CCSc1nnc(NC(=O)c2cc(OC)ccc2OC)s1,test_scaffolds
COc1ccc(OC)c(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccc(COC)cc2)s1,test_scaffolds
O=C(Nc1ccccc1N1CCCC1)c1cncc(Br)c1,test_scaffolds
Cn1nnc(NCc2ccc(OCc3ccccc3)cc2)n1,test_scaffolds
Cn1nnc(NCc2ccc(OCc3ccc(Cl)cc3)cc2)n1,test_scaffolds
COc1cc(CNc2nnn(C)n2)ccc1OCc1ccccc1,test_scaffolds
CCn1nnc(NCc2ccc(OCc3ccccc3)cc2)n1,test_scaffolds
CCn1nnc(NCc2ccc(OCc3ccc(C)cc3)cc2)n1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)S(=O)(=O)Cc1ccccc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)Oc1ccc(N2CCCC2=O)cc1,test_scaffolds
CN(Cc1ccccc1N1CCCC1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
O=C(Nc1ccccc1C(=O)NCc1cccnc1)c1ccccc1,test_scaffolds
CC1CN(Cc2nc3ccc(Cl)cc3c(=O)[nH]2)CC(C)O1,test_scaffolds
O=C(CNc1ccc(Br)cc1)NCc1ccco1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN(C)C(=O)CN1CCOCC1,test_scaffolds
Clc1ccc(-c2nc3sccn3c2CN2CCOCC2)cc1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CC(=O)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1,test_scaffolds
O=C1CN(C(=O)COc2ccc3c(c2)CCC3)CCN1,test_scaffolds
O=C(COc1ccccc1F)NCC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
N#Cc1ccc(OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)cc1,test_scaffolds
COc1ccc(N2CC(NC(=O)c3ccccc3)CC2=O)cc1OC,test_scaffolds
CC1CC(=O)c2c(OCC(=O)NCc3ccccc3)ccc(F)c21,test_scaffolds
Cc1ccc(N(CC(=O)NC2CC2)S(=O)(=O)c2ccccc2)cc1,test_scaffolds
CS(=O)(=O)N1CCN(CC(=O)Nc2cccc(C#N)c2)CC1,test_scaffolds
CC(C(=O)Nc1cccc(C#N)c1)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
CC(C(=O)Nc1cccc(F)c1)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
Cn1cnc2c1c(=O)n(CC(=O)Nc1ccccc1Cl)c(=O)n2C,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1Cl,test_scaffolds
Cc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1,test_scaffolds
COc1ccc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1,test_scaffolds
Cn1cnc2c1c(=O)n(CC(=O)Nc1cccc(Cl)c1)c(=O)n2C,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1cccc(Cl)c1,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1cccc(F)c1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)Nc2cccc(S(N)(=O)=O)c2)c1,test_scaffolds
COC(=O)c1cn(-c2ccc(C)c(C)c2)cc(C(=O)OC)c1=O,test_scaffolds
CCc1ccc(-n2cc(C(=O)OC)c(=O)c(C(=O)OC)c2)cc1,test_scaffolds
CCOc1ccc(-n2cc(C(=O)OC)c(=O)c(C(=O)OC)c2)cc1,test_scaffolds
COC(=O)c1cn(-c2cc(OC)cc(OC)c2)cc(C(=O)OC)c1=O,test_scaffolds
COC(=O)c1cn(-c2ccc(OC)cc2)cc(C(=O)OC)c1=O,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(Cl)cc1,test_scaffolds
COc1ccccc1OCCNc1ncccc1C#N,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1F,test_scaffolds
COc1ccc(OC)c(NCc2ccc3[nH]ccc3c2)c1,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1CCc1ccc(F)cc1,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1CCc1ccccc1,test_scaffolds
COc1ccc(CCn2c(=O)[nH]c3ccccc3c2=O)cc1,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1CCc1ccc(Cl)cc1,test_scaffolds
NS(=O)(=O)c1ccc(CCn2c(=O)[nH]c3ccccc3c2=O)cc1,test_scaffolds
O=c1c2ccccc2nc(O)n1CCc1c[nH]c2ccc(F)cc12,test_scaffolds
O=c1c2ccccc2nc(O)n1-c1ccc(Cn2cnnc2)cc1,test_scaffolds
C=CCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,test_scaffolds
COc1ccc(CCNC(=O)c2oc3ccc(F)cc3c2C)cc1,test_scaffolds
COc1ccc(CCNC(=O)Cn2c(C)cc3ccccc32)cc1,test_scaffolds
O=C(NC1CC1)c1ccc(-c2ccc(Cl)cc2)o1,test_scaffolds
O=C(CSc1ccc2ccccc2c1)NCc1ccccn1,test_scaffolds
O=C(CNC(=O)c1cccs1)Nc1cccnc1,test_scaffolds
O=C(COc1ccccc1)NCC(=O)Nc1cccnc1,test_scaffolds
O=C(CCNC(=O)c1ccccc1Cl)Nc1cccnc1,test_scaffolds
O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1cccnc1,test_scaffolds
CC(C)(C)c1ccc(C(=O)NCCC(=O)Nc2cccnc2)cc1,test_scaffolds
O=C(NC(Cc1ccccc1)C(=O)Nc1cccnc1)c1ccccc1,test_scaffolds
Cc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1C,test_scaffolds
Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(F)cc1)c(=O)n2C,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1,test_scaffolds
CN(Cc1ccc(Cl)cc1)C(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
CC(=O)N1CCC(CCCC2CCN(C(C)=O)CC2)CC1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccccc1C(F)(F)F,test_scaffolds
COc1cc(CN(C)Cc2nc(N)nc(N)n2)ccc1OC(F)F,test_scaffolds
COc1ccc(OCCSc2ccc(NC(C)=O)cc2)cc1,test_scaffolds
CC(=O)Nc1ccc(SCCOc2ccc(C#N)cc2)cc1,test_scaffolds
c1cncc(-c2ccc(-c3ccc(-c4cccnc4)nc3)cn2)c1,test_scaffolds
COC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1,test_scaffolds
CCCn1nnnc1CN(C)Cc1nc2ccccc2c(=O)[nH]1,test_scaffolds
COc1ccc(CN(C)Cc2nc(N)nc(N)n2)c(OC)c1,test_scaffolds
CN(Cc1nc(N)nc(N)n1)Cc1ccc(Cl)cc1Cl,test_scaffolds
Cc1ccc(C)c(N2CC(C(=O)Nc3ncccn3)CC2=O)c1,test_scaffolds
Cc1ccc(C)c(N2CC(C(=O)Nc3cccc(F)c3)CC2=O)c1,test_scaffolds
Cc1ccc(C)c(N2CC(C(=O)N(C)c3ccccc3)CC2=O)c1,test_scaffolds
COc1ccccc1NC(=O)C1CC(=O)N(c2cc(C)ccc2C)C1,test_scaffolds
Cc1ccc(C)c(N2CC(C(=O)Nc3ccc(F)cc3F)CC2=O)c1,test_scaffolds
Cc1ccc(C)c(N2CC(C(=O)Nc3ccccc3C#N)CC2=O)c1,test_scaffolds
Cc1ccc(C)c(N2CC(C(=O)Nc3ccc(C#N)cc3)CC2=O)c1,test_scaffolds
Cc1ccc(C)c(N2CC(C(=O)Nc3nc(C)cc(C)n3)CC2=O)c1,test_scaffolds
Cc1ccc(C)c(N2CC(C(=O)Nc3cc(F)cc(F)c3)CC2=O)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)c(C)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ncccn3)CC2=O)c(C)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cccc(F)c3)CC2=O)c(C)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)N(C)c3ccccc3)CC2=O)c(C)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(F)cc3F)CC2=O)c(C)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3C#N)CC2=O)c(C)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(C#N)cc3)CC2=O)c(C)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3nc(C)cc(C)n3)CC2=O)c(C)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cc(F)cc(F)c3)CC2=O)c(C)c1,test_scaffolds
COc1ccccc1C(C)NC(=O)CNC(=O)c1ccco1,test_scaffolds
COc1ccccc1C(C)NC(=O)Cc1ccc(F)cc1,test_scaffolds
CSc1ccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN(C)C(=O)COc1ccccc1O,test_scaffolds
CN(Cc1ccc(Cl)cc1)Cc1nc(N)nc(N)n1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(C)c1C,test_scaffolds
CC1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1,test_scaffolds
O=C(c1ccccc1)N1CCN(C(=O)C2CC3CCC2C3)CC1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cc(C)ccc1F,test_scaffolds
COc1ccc(NC(=O)c2cc(Br)c[nH]2)cn1,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccc(C(N)=O)cc2)cc1,test_scaffolds
NC(=O)c1ccc(NC(=O)CCOc2ccccc2F)cc1,test_scaffolds
Cc1ccc(NC(=O)CNC(=O)COc2ccccc2)c(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)c(Cl)c1,test_scaffolds
C=CCNC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
N#Cc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,test_scaffolds
NC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1,test_scaffolds
CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccoc1,test_scaffolds
COc1ccc(C)cc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
N#Cc1ccc(CS(=O)(=O)N2CCCC(C(F)(F)F)C2)cc1,test_scaffolds
Cc1ccnc(NC(=O)c2ccc(N3CCCC3=O)cc2)c1,test_scaffolds
CC(NC(=O)C1CC=CCC1)c1ccc(-n2cncn2)cc1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(C)cc1F,test_scaffolds
CN(Cc1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1,test_scaffolds
COC(=O)c1ccc2c(=O)[nH]c(-c3ccc(C)o3)nc2c1,test_scaffolds
O=C(Nc1ccccc1)c1ccc(-n2cncn2)cc1,test_scaffolds
O=C(NCc1ccc2c(c1)OCCO2)Nc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)NCc2ccc3c(c2)OCCO3)cc1,test_scaffolds
CC(C)Cc1ccc(C(C)NC(=O)Cn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
Cc1cc(NC(=O)CSc2cc(F)ccc2F)no1,test_scaffolds
Cc1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1C,test_scaffolds
Cc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1C,test_scaffolds
Cc1cccc(NC(=O)NCc2ccc3c(c2)OCCO3)c1,test_scaffolds
Cc1ccccc1CNC(=O)c1cccc(S(=O)(=O)NC2CC2)c1,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)c3ccoc3)ccc21,test_scaffolds
O=C(Nc1cccc(F)c1)c1ccc(-n2cncn2)cc1,test_scaffolds
O=C(CCc1ccco1)NC1CCOc2ccccc21,test_scaffolds
COc1ccc(CNC(=O)NCc2ccccc2F)cc1,test_scaffolds
CC(C)(C)c1ccccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
CC(NC(=O)Nc1ccccc1)c1ccc2c(c1)OCCO2,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccc(OC(F)(F)F)cc1,test_scaffolds
CCc1[nH]c(C(=O)NCc2cccc(OC)c2)c(C)c1C(=O)OC,test_scaffolds
NC(=O)c1cccc(NC(=O)c2cc3cc(F)ccc3s2)c1,test_scaffolds
O=C(CCSc1ccccc1F)Nn1cnc2ccccc2c1=O,test_scaffolds
Cc1ccccc1CNC(=O)Cn1cnc2c(oc3ccccc32)c1=O,test_scaffolds
CC(=O)c1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccncc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(C)cc2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
O=C(Cc1ccc(Cl)cc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(OC)c(OC)c2)cc1,test_scaffolds
O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1OC,test_scaffolds
COc1cc(CC(=O)N(C)C(C)c2ccccc2)cc(OC)c1OC,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc2ccccc2oc1=O,test_scaffolds
O=C(Cc1ccc(Br)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
O=C(CCC1CCCCC1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(F)c(F)c2)cc1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)Nc2ccc3oc(C)nc3c2)cc1,test_scaffolds
CC(=O)NC(CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(C#N)cc1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cccc(C(N)=O)c1,test_scaffolds
Cc1csc(=O)n1CCOC(=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
N#Cc1ccc(OCc2cc(-c3ccco3)on2)cc1,test_scaffolds
COc1cc(C(C)=O)ccc1OCc1cc(-c2ccco2)on1,test_scaffolds
Cc1cnc(C(=O)N2CCCC2c2ccc(F)cc2)cn1,test_scaffolds
COc1cccc(-c2nnn(CC(=O)Nc3cc(C)on3)n2)c1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)NCCOc3ccccc3)cc2)n1,test_scaffolds
CCc1ccccc1NC(=O)CNC(=O)COc1ccccc1F,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCOc2ccc(OC)cc2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCOc2ccccc2F)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCOc2ccccc2OC)cc1,test_scaffolds
CC(CCc1ccccc1)NC(=O)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CC(CCc1ccccc1)NC(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
CC(CCc1ccccc1)NC(=O)c1ccc(S(N)(=O)=O)cc1,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccc(F)cc2F)cc1,test_scaffolds
Cn1cnc2c1c(=O)n(CC(=O)Nc1cc(F)ccc1F)c(=O)n2C,test_scaffolds
CN(C)C(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
O=C(NCCCCc1ccccc1)c1cncn1-c1ccc(F)cc1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(C#N)cc2)c2ccccc2n1,test_scaffolds
N#Cc1ccc(NC(=O)CCOc2ccccc2)cc1Cl,test_scaffolds
NC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccc(C#N)cc2)cc1,test_scaffolds
Cc1ccccc1OCCC(=O)Nc1ccc(C#N)cc1,test_scaffolds
O=C(Cc1ccccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CC(CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1,test_scaffolds
CCn1nc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2c1=O,test_scaffolds
Cc1ccc(NC(=O)CCc2c(C)noc2C)c(F)c1,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(N2CCCC2=O)cc1,test_scaffolds
COc1cc2c(cc1OC)CN(Cc1cccc(F)c1F)CC2,test_scaffolds
O=c1cc(COc2nnc3ccccn23)nc2sccn12,test_scaffolds
O=C(Oc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1,test_scaffolds
Cc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c(F)c1,test_scaffolds
Cc1ccc(F)c(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C2Cc3cc(Cl)ccc3O2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
O=C(CCNC(=O)c1ccco1)Nc1cccc2ccccc12,test_scaffolds
CCOc1ccc(NC(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
COc1ccccc1CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(C#N)cc1,test_scaffolds
N#Cc1ccc(NC(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(C#N)c(Cl)c1,test_scaffolds
Cc1ccc(F)cc1NC(=O)c1ccc(Cl)cc1N1CCCC1=O,test_scaffolds
O=C(Nc1ccc(F)c(F)c1F)C1Cc2ccccc2O1,test_scaffolds
CCOc1ccccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
COc1ccc(OC)c(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
CCSc1nnc(NC(=O)c2cc(Cl)ccc2F)s1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(Cl)cc2F)s1,test_scaffolds
Cc1oc(C)c(C(=O)Nc2ccc(N(C)C)nc2)c1C,test_scaffolds
O=C(c1cnccn1)N1CCCC1c1ccccc1,test_scaffolds
O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1ccccc1Cl,test_scaffolds
COc1cccc(CC(=O)N(C)C2CCc3ccccc32)c1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NC(=O)C1CCCCC1,test_scaffolds
CC(NCc1nc(N)nc(N(C)C)n1)c1ccc(Cl)cc1Cl,test_scaffolds
O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1cccc(Cl)c1,test_scaffolds
CCOC(=O)Nc1cccc(C(=O)Nc2nnc(CC)s2)c1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(F)cc1Cl,test_scaffolds
CCOc1cc(C(=O)NC2CC2)ccc1OCC(=O)N1CCCCC1,test_scaffolds
O=C(NC1CC1)C1CCN(C(=O)c2ccc(F)cc2)CC1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)NC3CC3)cc2)c1,test_scaffolds
O=C(CCOc1ccccc1)Nc1ccc(F)c(F)c1,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccc(F)c(F)c2)cc1,test_scaffolds
Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(F)c(F)c1)c(=O)n2C,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(F)c(F)c1,test_scaffolds
O=C(c1cccs1)c1ccccc1C(=O)N1CCC1,test_scaffolds
Cc1ccc(C(=O)N2CCCC2c2ccc3c(c2)OCCCO3)cc1,test_scaffolds
COc1ccccc1NC(=O)CCc1ccc2c(c1)OCCO2,test_scaffolds
N#Cc1cccc(COC(=O)c2ccc3c(c2)OCCCO3)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)CNC(=O)COc2ccccc2)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1,test_scaffolds
Cc1ccc(F)cc1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O,test_scaffolds
Cc1ccc(F)cc1NC(=O)CCC(=O)c1ccc2c(c1)OCCO2,test_scaffolds
CCc1ccc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1,test_scaffolds
CCc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1,test_scaffolds
O=C(NC1CCCC1)c1cc(=O)c2ccccc2o1,test_scaffolds
CC1Sc2ccc(C(=O)NC3CCCC3)cc2NC1=O,test_scaffolds
CC(NCc1ccccn1)c1nnc2ccccn12,test_scaffolds
CC(NCc1c(F)cccc1Cl)c1nnc2ccccn12,test_scaffolds
COc1cccc(CNC(C)c2nnc3ccccn23)c1OC(F)F,test_scaffolds
CC(NCc1ccc(F)cc1F)c1nnc2ccccn12,test_scaffolds
Cc1ccccc1CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccccc2F)cc1,test_scaffolds
Cc1ccc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c(F)c1,test_scaffolds
Cc1ccc(F)c(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1,test_scaffolds
NC(=O)c1cccc(NC(=O)Cc2csc(-c3ccccc3)n2)c1,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,test_scaffolds
O=C1COc2ccc(C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)cc2N1,test_scaffolds
N#Cc1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1Cl,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1F,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(C)c(OC)c2)cc1,test_scaffolds
COc1cc(CCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc(OC)c1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)c(OC)c1OC,test_scaffolds
Cc1nnc(NC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)s1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)Nc1ccc(-n2cnnn2)cc1,test_scaffolds
Cc1cc(F)ccc1NC(=O)c1ccc(Cl)cc1N1CCCC1=O,test_scaffolds
O=C(Nc1ccccc1N1CCCC1=O)c1ccco1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccc(C#N)cc2)C1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(C)c(F)c1,test_scaffolds
Cc1ccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1F,test_scaffolds
Cc1nc(-c2ccc(CNC(=O)c3ccc(=O)n(C)n3)s2)cs1,test_scaffolds
COc1ccc(NC(=O)CCNC(=O)c2cccc(C)c2)cn1,test_scaffolds
CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3ccc(OC)nc3)ccc21,test_scaffolds
COc1ccc(NC(=O)c2cccc3ccccc23)cn1,test_scaffolds
COc1ccc(NC(=O)CCNC(=O)c2ccccc2)cn1,test_scaffolds
O=C(CCNC(=O)c1ccco1)Nc1ccc2c(c1)OCCCO2,test_scaffolds
O=C(CCC(=O)c1cccs1)Nc1ccc2c(c1)OCCCO2,test_scaffolds
O=C(CCc1ccccc1)Nc1ccc2c(c1)OCCCO2,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)OCCCO2,test_scaffolds
Cc1cc(C)c(NC(=O)CNC(=O)COc2ccccc2F)c(C)c1,test_scaffolds
Cc1cc(C)c(NC(=O)CNC(=O)COc2ccc(F)cc2)c(C)c1,test_scaffolds
Cc1cc(C)c(NC(=O)CNC(=O)COc2ccccc2O)c(C)c1,test_scaffolds
Cc1cccc(OCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)c1,test_scaffolds
CNS(=O)(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
O=C(CCc1ccccc1F)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)CCN1C(=O)COc2ccccc21,test_scaffolds
CCc1ccc(CCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
CC(=O)Nc1cccc(C(=O)NC(C)c2ccc3ccccc3c2)c1,test_scaffolds
CN(CC(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
Cc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)c(F)c1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccccc1Cl,test_scaffolds
COc1ccccc1N1CCN(C(=O)Cn2ccc(=O)[nH]c2=O)CC1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1ccc(-n2cncn2)cc1,test_scaffolds
O=C(c1cnn(-c2ccccc2)n1)N1CCN(c2ccccc2)CC1,test_scaffolds
O=C(Nc1cccc(Br)c1)c1ccc(-n2cncn2)cc1,test_scaffolds
Cc1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cc(Cl)ccc1Cl,test_scaffolds
O=C(Nc1cccc(Cl)c1)C1CC(=O)N(c2ccccc2Cl)C1,test_scaffolds
CSc1cccc(NC(=O)c2cnc3sccn3c2=O)c1,test_scaffolds
O=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCOCC3)ccc21,test_scaffolds
CC(C)(C)c1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Cn2c(C)csc2=O)c1,test_scaffolds
Cc1cc(C(=O)N2CCN(c3ccccc3F)CC2)c(C)n1C1CC1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(OC(F)(F)F)cc1,test_scaffolds
NC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1nc2c(s1)CCC2,test_scaffolds
O=C(Cc1ccccc1F)Nc1nc2c(s1)CCC2,test_scaffolds
O=C(Nc1nc2c(s1)CCC2)c1cnc2ccccc2n1,test_scaffolds
COc1ccc(CC(=O)Nc2nc3c(s2)CCC3)cc1F,test_scaffolds
COc1ccc(CCC(=O)Oc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
Cn1nc(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)ccc1=O,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2cccc(C#N)c2)CC1=O,test_scaffolds
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C1CC1,test_scaffolds
O=C(Nc1ccc(-n2cnnn2)cc1)C1(c2ccccc2)CC1,test_scaffolds
CC1CCc2c(C(=O)Nc3ccc(-n4cnnn4)cc3)csc2C1,test_scaffolds
O=C(Nc1ccc(-n2cnnn2)cc1)c1cccc2ccccc12,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2ccc(F)cc2)no1,test_scaffolds
N#Cc1ccccc1OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2cccc(O)c2)no1,test_scaffolds
CCCNC(=O)C(C)Sc1ccc2ccccc2n1,test_scaffolds
CCCNC(=O)C(C)Sc1nc2ccccc2o1,test_scaffolds
CCOc1ccc(CC(=O)NCc2ccccc2OC)cc1,test_scaffolds
COc1ccc(NC(=O)CCOc2ccccc2F)c(OC)c1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3ccc(Cl)cc3C)nc2n1,test_scaffolds
COCCOC1C(O)C(CO)OC1n1cc(C)c(=O)[nH]c1=O,test_scaffolds
COc1ccc(NC(=O)c2c(C)[nH]c3ccccc23)cn1,test_scaffolds
COc1ccc(NC(=O)c2sc(-c3ccccn3)nc2C)cn1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cccc(C#N)c1,test_scaffolds
Cc1cccc(N2CCN(C(=O)Cn3ccc(=O)[nH]c3=O)CC2)c1C,test_scaffolds
Cc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)N1CCOCC1,test_scaffolds
Cc1cccc(NC(=O)CCc2nc(-c3cccnc3)no2)c1C,test_scaffolds
CCc1ccccc1NC(=O)CCc1nc(-c2cccnc2)no1,test_scaffolds
O=C(c1cc2ccccc2oc1=O)N(Cc1ccco1)c1ccccn1,test_scaffolds
Cc1cccc(-c2noc(-c3cccnc3NCc3ccccn3)n2)c1,test_scaffolds
COc1ccccc1-c1cc2nc(C)cc(N3CCCC3)n2n1,test_scaffolds
O=C(c1cccc(F)c1)N1CCCC1c1cccc(F)c1,test_scaffolds
Cc1nn(CC(=O)NC2CCCCCC2)c2ccccc12,test_scaffolds
Cc1nn(C(C)C(=O)NCc2ccc3c(c2)OCO3)c2ccccc12,test_scaffolds
CCOCCCNC1=NS(=O)(=O)C(c2ccc(C)c(C)c2)=C1C,test_scaffolds
CCNC1=NS(=O)(=O)C(c2ccc(C)c(C)c2)=C1C,test_scaffolds
CCN1CCN(C(=O)Cn2nc(C)n3cccc3c2=O)CC1,test_scaffolds
CCN1CCN(C(=O)c2nn(C)c3c2COc2ccccc2-3)CC1,test_scaffolds
Cc1nnc2sc(NC(=O)COc3ccccc3)nn12,test_scaffolds
Cc1ccccc1OCC(=O)Nc1nn2c(CC(C)C)nnc2s1,test_scaffolds
CCCCc1nnc2sc(NC(=O)COc3ccccc3C)nn12,test_scaffolds
CC1CCCCN1C(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C,test_scaffolds
CC1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)C1,test_scaffolds
CC1CCN(C(=O)c2cc(S(=O)(=O)N3CCCC3)cn2C)CC1,test_scaffolds
OC1CC(c2nc(C3CC3)no2)N(Cc2ccco2)C1,test_scaffolds
CCNC(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1,test_scaffolds
Cc1cc(NC(=O)Cc2noc3ccccc23)no1,test_scaffolds
Cc1ccc2onc(CC(=O)Nc3cc(C)on3)c2c1,test_scaffolds
COCCNC(=O)c1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CC(C)OCCCNC(=O)c1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
Cc1c(C(=O)N2CCCC2)sc2nc3n(c(=O)c12)CCCCC3,test_scaffolds
Cc1c(C(=O)NC2CC2)sc2nc3n(c(=O)c12)CCCC3,test_scaffolds
COC(=O)C1Cc2ncn(C(C)C)c2CN1C(=O)c1ccco1,test_scaffolds
O=C(Cn1c(=O)c2cccn2c2ccc(F)cc21)NCC1CCCO1,test_scaffolds
O=C1COc2cc(S(=O)(=O)NCC3CCCO3)c(Cl)cc2N1,test_scaffolds
CC1Sc2ccc(S(=O)(=O)N3CCCC3)cc2NC1=O,test_scaffolds
O=C(c1ccc2c(=O)n3c(nc2c1)CCCC3)N1CCc2ccccc21,test_scaffolds
O=C(c1cc(S(=O)(=O)N2CCCCC2)c[nH]1)N1CCCCCC1,test_scaffolds
COc1ccc(NC(=O)c2cnc(SC)nc2C)cc1OC,test_scaffolds
Cc1nn(Cc2ccccc2)c2[nH]c(=O)cc(C(F)(F)F)c12,test_scaffolds
CCc1cc(=O)[nH]c2c1c(C)nn2Cc1ccccc1,test_scaffolds
O=C(CCc1nnc2ccc(N3CCCC3)nn12)NC1CCCCC1,test_scaffolds
O=C(CCc1nnc2ccc(N3CCCCC3)nn12)N1CCCC1,test_scaffolds
O=C(CCc1nnc2ccc(N3CCOCC3)nn12)N1CCCCC1,test_scaffolds
CCNC(=O)C1CCCN(c2nc(-c3ccc(OC)cc3)no2)C1,test_scaffolds
CC(C(=O)Nc1ccc2c(c1)OCO2)N1Cc2ccccc2C1=O,test_scaffolds
O=C(c1cc(-c2ccco2)n[nH]1)N1CCN(c2ccccc2)CC1,test_scaffolds
O=C(c1cc(-c2ccco2)n[nH]1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
O=C(c1cc(-c2ccco2)n[nH]1)N1CCN(c2ccccc2F)CC1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N3CCN(C)CC3)[nH]n2)cc1C,test_scaffolds
CCN1CCN(C(=O)c2cc(-c3ccc(C)c(C)c3)n[nH]2)CC1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N3CCN(C)CC3)[nH]n2)c(C)c1,test_scaffolds
CCN1CCN(C(=O)c2cc(-c3ccc(C)cc3C)n[nH]2)CC1,test_scaffolds
CN1CCN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)CC1,test_scaffolds
CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1,test_scaffolds
CCN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1,test_scaffolds
O=C(CN1C(=O)c2cccnc2Oc2ccccc21)N1CCCCC1,test_scaffolds
COc1ccc(OC)c(-c2noc(N3CCC(C(N)=O)CC3)n2)c1,test_scaffolds
COc1ccccc1CNC(=O)Nc1cn(C)c(=O)c2ccccc12,test_scaffolds
Cn1cc(NC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2c1=O,test_scaffolds
Cc1cccc(CCNC(=O)Nc2cn(C)c(=O)c3ccccc23)c1,test_scaffolds
COc1cccc(CNC(=O)Nc2cn(C)c(=O)c3ccccc23)c1,test_scaffolds
Cn1cc(NC(=O)NCc2cccc(Cl)c2)c2ccccc2c1=O,test_scaffolds
Cc1ccc(CCNC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1,test_scaffolds
CC(C)CC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1,test_scaffolds
COc1ccc(-c2noc(NCc3cccs3)n2)cc1OC,test_scaffolds
COc1ccc(-c2noc(N3CCC(C)CC3)n2)cc1OC,test_scaffolds
CSc1ncc(C(=O)Nc2cccc(C(F)(F)F)c2)c(C)n1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cnc(SC)nc2C)c1,test_scaffolds
CCc1nc(SC)ncc1C(=O)Nc1ccc(OC)c(OC)c1,test_scaffolds
CCc1nc(SC)ncc1C(=O)Nc1cccc(OC)c1,test_scaffolds
CCc1nc(SC)ncc1C(=O)Nc1ccccc1C(=O)OC,test_scaffolds
CCCc1nc(SC)ncc1C(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
CCCc1nc(SC)ncc1C(=O)Nc1ccc(NC(C)=O)cc1,test_scaffolds
Cc1ccc(-n2ncc(C(=O)NC3CCCC3)c2-n2cccc2)cc1,test_scaffolds
O=C(NC1CCCC1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1,test_scaffolds
CCCNC(=O)c1c(N2CCCC2=O)c2cc(F)ccc2n1C,test_scaffolds
CCCCNC(=O)c1c(N2CCCC2=O)c2cc(F)ccc2n1C,test_scaffolds
CCCCNC(=O)c1c(N2CCCC2=O)c2cc(OC)ccc2n1C,test_scaffolds
O=C(NCCc1cccs1)c1ccc(-n2cnc3cccnc32)cc1,test_scaffolds
N#Cc1ccc(OCC(=O)c2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)NCc1cccs1,test_scaffolds
Cc1cc(Cl)ccc1OCC(O)CN1CC(C)OC(C)C1,test_scaffolds
Cc1cc(OCC(O)CN2CC(C)OC(C)C2)cc(C)c1Cl,test_scaffolds
Cc1ccccc1C(C)NC(=O)CNC(=O)c1ccco1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)OCc1nc(-c2ccsc2)no1,test_scaffolds
O=C(OCc1nc(-c2ccsc2)no1)c1ccccc1,test_scaffolds
Cc1ccc(C)c(NC(=O)C(C)Sc2n[nH]c(N)n2)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)Sc2n[nH]c(N)n2)c(C)c1,test_scaffolds
COc1ccc(NC(=O)C(C)Sc2n[nH]c(N)n2)cc1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccccc1C(F)(F)F,test_scaffolds
Cc1c(Cl)cccc1NC(=O)C(C)Sc1n[nH]c(N)n1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccccc1C(C)C,test_scaffolds
CCOc1ccccc1NC(=O)C(C)Sc1n[nH]c(N)n1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)C(C)Sc1n[nH]c(N)n1,test_scaffolds
CS(=O)(=O)c1cccc(NC(=O)COC(=O)c2cccs2)c1,test_scaffolds
O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccccn1,test_scaffolds
O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1)C1CCC1,test_scaffolds
NC(=O)COC1COC2C(Nc3nccc(C4CCCC4)n3)COC12,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2cc(Cl)ccc2Cl)no1,test_scaffolds
COc1ccc(NC(=O)C(C)OC(=O)C2CC2C)cc1,test_scaffolds
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cc(C)oc1C,test_scaffolds
Cc1oc(C)c(C(=O)Nc2ccc3c(c2)CCC3)c1C,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1,test_scaffolds
COc1ccccc1CNC(=O)c1cc(-c2ccc(F)cc2)n[nH]1,test_scaffolds
O=C(NCc1ccccc1)c1cc(-c2ccc(F)cc2)n[nH]1,test_scaffolds
COc1ccc(-c2cc(C(=O)N(C)Cc3ccccc3)[nH]n2)cc1,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3ccc(OC)cc3)n[nH]2)cc1,test_scaffolds
COc1ccc(-c2cc(C(=O)NCc3ccc(C)cc3)[nH]n2)cc1,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1cc(-c2ccc(OC)cc2)n[nH]1,test_scaffolds
COc1cccc(-c2cc(C(=O)N(C)Cc3ccccc3)[nH]n2)c1,test_scaffolds
O=C(NCc1cccs1)c1cnn2c3c(cnc12)CCCC3,test_scaffolds
Cc1cc(C)n2nc(C(=O)N3CC=C(c4ccccc4)CC3)nc2n1,test_scaffolds
O=C(NCCc1cccs1)c1cnn2c3c(cnc12)CCCC3,test_scaffolds
O=C(c1cnn2c3c(cnc12)CCCC3)N1CCCCCC1,test_scaffolds
CC1CCc2c(cnc3c(C(=O)NCc4cccs4)cnn23)C1,test_scaffolds
CC1CCc2c(cnc3c(C(=O)NCCc4cccs4)cnn23)C1,test_scaffolds
CCC(C)NC(=O)c1ccc(CN2C(=O)CCn3nccc32)cc1,test_scaffolds
CC(C)NC(=O)c1ccc(CN2C(=O)CCn3nccc32)cc1,test_scaffolds
CCCNC(=O)c1ccc(CN2C(=O)CCn3nccc32)cc1,test_scaffolds
CC(C)CCNC(=O)c1ccc(CN2C(=O)CCn3nccc32)cc1,test_scaffolds
COCCNC(=O)c1ccc(CN2C(=O)CCn3nccc32)cc1,test_scaffolds
COCCCNC(=O)c1ccc(CN2C(=O)CCn3nccc32)cc1,test_scaffolds
CCCCNC(=O)c1ccc(CN2C(=O)CCn3nccc32)cc1,test_scaffolds
CNC(=O)c1ccc(CN2C(=O)CCn3nccc32)cc1,test_scaffolds
Cc1ccc(OCC(O)CN2CC(C)OC(C)C2)c(C)c1,test_scaffolds
COCCNC(=O)c1ccc(CN2C(=O)CCn3nc(C)cc32)cc1,test_scaffolds
CC1CN(CC(O)COc2ccc3c(c2)OCO3)CC(C)O1,test_scaffolds
CCc1nnc2c(NCc3ccco3)nc3ccccc3n12,test_scaffolds
Cc1cc(C)c(-c2c(N3CCCC3)c(=O)c2=O)cc1C,test_scaffolds
CCN1CCN(c2c(-c3cc(C)c(C)cc3C)c(=O)c2=O)CC1,test_scaffolds
O=c1ccc(-c2ccc(S(=O)(=O)N3CCCCCC3)s2)n[nH]1,test_scaffolds
CCOC(=O)C(Cc1ccccc1)Nc1ncnc2onc(C)c12,test_scaffolds
CCOC(=O)c1c(C)oc2ncnc(N(C)Cc3ccccc3)c12,test_scaffolds
CCOC(=O)c1c(C)oc2ncnc(NCc3ccccc3OC)c12,test_scaffolds
CCOC(=O)c1c(C)oc2ncnc(NCc3ccccc3Cl)c12,test_scaffolds
CCOC(=O)c1c(C)oc2nc(C)nc(NCc3ccccc3)c12,test_scaffolds
Cc1oc2ncnc(N3CCCCC3)c2c1C(=O)Nc1ccccc1,test_scaffolds
Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)N1CCOCC1,test_scaffolds
CC(C)C1C(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc21,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2C(C)C(=O)N(C)Cc1ccccc1,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2C(C)C(=O)NCc1ccccc1,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2C(C)C(=O)NCc1ccccc1Cl,test_scaffolds
COc1ccc(CNC(=O)C(C)N2C(=O)CCn3nc(C)cc32)cc1,test_scaffolds
Cc1ccc(CNC(=O)C(C)N2C(=O)CCn3nc(C)cc32)cc1,test_scaffolds
Cc1cccc(CNC(=O)C(C)N2C(=O)CCn3nc(C)cc32)c1,test_scaffolds
COc1ccccc1CNC(=O)C(C)N1C(=O)CCn2nc(C)cc21,test_scaffolds
COc1cccc(CNC(=O)C(C)N2C(=O)CCn3nc(C)cc32)c1,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2C(C)C(=O)NCc1ccc(F)cc1,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2C(C)C(=O)NCc1ccccc1F,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2C(C)C(=O)NCCc1cccs1,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2C(C)C(=O)NCc1ccccc1C,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2C(C)C(=O)NCc1cccc(F)c1,test_scaffolds
CCc1ccc(CNC(=O)C(C)N2C(=O)CCn3nc(C)cc32)cc1,test_scaffolds
CCC(C(=O)N(C)Cc1ccccc1)N1C(=O)CCn2nc(C)cc21,test_scaffolds
CCCN1CCN(C(=O)C(CC)N2C(=O)CCn3nc(C)cc32)CC1,test_scaffolds
CCC(C(=O)NCc1ccccc1)N1C(=O)CCn2nc(C)cc21,test_scaffolds
CCC(C(=O)NCc1ccc(C)cc1)N1C(=O)CCn2nc(C)cc21,test_scaffolds
CCC(C(=O)NCc1cccc(C)c1)N1C(=O)CCn2nc(C)cc21,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2CC(=O)NCc1ccccc1Cl,test_scaffolds
COc1ccc(CNC(=O)CN2C(=O)CCn3nc(C)cc32)cc1,test_scaffolds
Cc1ccc(CNC(=O)CN2C(=O)CCn3nc(C)cc32)cc1,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2CC(=O)NC(C)c1ccccc1,test_scaffolds
Cc1cccc(CNC(=O)CN2C(=O)CCn3nc(C)cc32)c1,test_scaffolds
COc1ccccc1CNC(=O)CN1C(=O)CCn2nc(C)cc21,test_scaffolds
COc1cccc(CNC(=O)CN2C(=O)CCn3nc(C)cc32)c1,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2CC(=O)NCc1ccc(F)cc1,test_scaffolds
CCOc1ccccc1CNC(=O)CN1C(=O)CCn2nc(C)cc21,test_scaffolds
CCOc1ccc(CNC(=O)CN2C(=O)CCn3nc(C)cc32)cc1,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2CC(=O)NCCc1cccs1,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2CC(=O)NCc1ccccc1C,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2CC(=O)NCc1cccc(F)c1,test_scaffolds
CCc1ccc(CNC(=O)CN2C(=O)CCn3nc(C)cc32)cc1,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2CC(=O)N(C)Cc1ccccc1,test_scaffolds
Cc1cc2n(n1)CCCN2C(=O)Nc1ccc(Br)cc1,test_scaffolds
Cc1cc2n(n1)CCCN2C(=O)CCC(=O)NC1CCCCCC1,test_scaffolds
CCSc1ncc2c(=O)n(CC(=O)N3CCCCCC3)cnc2n1,test_scaffolds
CN1C(=O)c2cc(NC(=O)C3CCCCC3)ccc2N2CCN=C12,test_scaffolds
Cc1ccc(C)c(CN2C(=O)Nc3ccccc3S2(=O)=O)c1,test_scaffolds
O=C1Nc2ccccc2S(=O)(=O)N1Cc1cccc(Cl)c1,test_scaffolds
O=C1Nc2ccccc2S(=O)(=O)N1Cc1cccc(F)c1,test_scaffolds
O=C1Nc2ccccc2S(=O)(=O)N1Cc1ccccc1F,test_scaffolds
Cc1c(N2CCN(C(=O)c3cccnc3)CC2)c(=O)n(C)c(=O)n1C,test_scaffolds
CNC(=O)C1CCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1,test_scaffolds
O=C(Nc1ccc(-c2cc3cc(F)ccc3[nH]2)cc1)c1cnccn1,test_scaffolds
O=C1CCCN1CCCNc1nn2nnnc2c2ccccc12,test_scaffolds
O=C(NC1CCCC1)c1cnn(-c2cccc(F)c2)c1-n1cccc1,test_scaffolds
O=C(c1cccn1-c1nnc(N2CCCC2)s1)N1CCOCC1,test_scaffolds
O=C(NC1CCCC1)c1cccn1-c1nnc(N2CCCCC2)s1,test_scaffolds
COC(=O)c1c(SCc2ccccc2C)[nH]c2ccccc2c1=O,test_scaffolds
COC(=O)c1c(SCc2ccc(C)cc2)[nH]c2ccccc2c1=O,test_scaffolds
Cc1nnc(SCc2cc(=O)n3c4c(sc3n2)CCCC4)[nH]1,test_scaffolds
COc1ccc(-c2cc(-c3nc(-c4cccnc4)no3)[nH]n2)cc1,test_scaffolds
COC(=O)c1c(SC)nc2ccccc2c1OC,test_scaffolds
CCCNC(=O)c1cnc2c(-c3ccc(F)cc3)c(C)nn2c1C,test_scaffolds
Cc1nn2c(C)c(C(=O)N3CCCCCC3)cnc2c1-c1ccccc1,test_scaffolds
CCCNC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1C,test_scaffolds
O=C(NCCN1CCOCC1)c1noc2c1CCc1sccc1-2,test_scaffolds
O=C(NCc1cccs1)c1noc2c1CCc1sccc1-2,test_scaffolds
Cc1ccn(CCC(=O)N2CCC(c3ccccc3)C2)n1,test_scaffolds
Cc1nn2c(=O)cc(COC(=O)COc3ccccc3)nc2s1,test_scaffolds
Cc1cccc(OCC(=O)OCc2cc(=O)n3nc(C)sc3n2)c1,test_scaffolds
Cc1ccc(OCC(=O)OCc2cc(=O)n3nc(C)sc3n2)cc1,test_scaffolds
Cc1nn2c(=O)cc(COC(=O)COc3ccccc3F)nc2s1,test_scaffolds
Cc1nn2c(=O)cc(COC(=O)C(C)Oc3ccccc3)nc2s1,test_scaffolds
CCOc1ccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)cc1,test_scaffolds
Cc1cc2nc(COC(=O)c3ccc(F)cc3)cc(=O)n2o1,test_scaffolds
Cc1cc2nc(COC(=O)c3ccc(Cl)cc3)cc(=O)n2o1,test_scaffolds
Cc1cc2nc(COC(=O)c3ccccc3Cl)cc(=O)n2o1,test_scaffolds
Cc1cc2nc(COC(=O)c3ccccc3C)cc(=O)n2o1,test_scaffolds
Cc1cccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)c1,test_scaffolds
COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1,test_scaffolds
COc1cccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)c1,test_scaffolds
COc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1OC,test_scaffolds
Cc1cc2nc(COC(=O)c3cccc(Cl)c3)cc(=O)n2o1,test_scaffolds
Cc1cc2nc(COC(=O)c3ccc4c(c3)OCO4)cc(=O)n2o1,test_scaffolds
CCOc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1,test_scaffolds
CCn1nnc2cc(C(=O)N3CCC(C)CC3)ccc21,test_scaffolds
CC1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCC(C)CC2)cc1C,test_scaffolds
CCOC(=O)c1noc2ncnc(N3CCCCCC3)c12,test_scaffolds
CCOC(=O)c1noc2nc(C)nc(N3CCCCCC3)c12,test_scaffolds
COc1cccc(CSc2nc3ncccc3o2)c1,test_scaffolds
COc1ccc(CSc2nc3ncccc3o2)cc1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(Cl)cn1,test_scaffolds
CC(CCc1ccco1)N(C)C(=O)Cn1c(=O)oc2ccccc21,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)NCCCc1ccco1,test_scaffolds
COc1ccc(OCCC(=O)Nc2cccc(C#N)c2)cc1,test_scaffolds
Cn1cnc2c1c(=O)n(CC(=O)Nc1cccc(C#N)c1)c(=O)n2C,test_scaffolds
N#Cc1cccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1,test_scaffolds
CC(NC(=O)CCNC(=O)c1ccco1)c1cccc2ccccc12,test_scaffolds
CC(NC(=O)c1ccncc1)c1cccc2ccccc12,test_scaffolds
COc1ccccc1CCNC(=O)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
O=C(c1ccn(C(=O)Nc2ccccc2)n1)N1CCOCC1,test_scaffolds
Cc1cccc2nc(C(=O)OCc3cc(=O)n4ccccc4n3)cn12,test_scaffolds
CNC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
O=C(Cn1cnc(S(=O)(=O)N2CCCCC2)c1)Nc1cccnc1,test_scaffolds
CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(Cl)c(Cl)c1,test_scaffolds
O=C(c1ccccc1)C(c1ccccc1)(n1cccn1)n1cccn1,test_scaffolds
CCOc1ccccc1CNC(=O)C(C)c1c(C)n[nH]c1C,test_scaffolds
CCOc1ccc(CNC(=O)C(C)c2c(C)n[nH]c2C)cc1,test_scaffolds
COc1ccc(CNC(=O)C(C)c2c(C)n[nH]c2C)c(OC)c1,test_scaffolds
COc1ccc(OC)c(CNC(=O)C(C)c2c(C)n[nH]c2C)c1,test_scaffolds
COc1cccc(CNC(=O)Cc2c(C)n[nH]c2C)c1,test_scaffolds
Cc1n[nH]c(C)c1CC(=O)NCc1ccc(F)cc1,test_scaffolds
CCOc1ccccc1CNC(=O)Cc1c(C)n[nH]c1C,test_scaffolds
CCOc1ccc(CNC(=O)Cc2c(C)n[nH]c2C)cc1,test_scaffolds
CCc1ccc(CNC(=O)Cc2c(C)n[nH]c2C)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2c(C)n[nH]c2C)c(OC)c1,test_scaffolds
CCOc1cc(CNC(=O)Cc2c(C)n[nH]c2C)ccc1OC,test_scaffolds
CSc1ccc(CNC(=O)Cc2c(C)n[nH]c2C)cc1,test_scaffolds
COc1ccc(OC)c(CNC(=O)Cc2c(C)n[nH]c2C)c1,test_scaffolds
CC(C)CCNC(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
O=C(NCCc1ccccc1)c1cc(CN2CCOCC2)on1,test_scaffolds
CC(CCc1ccccc1)NC(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
CCOc1ccccc1CNC(=O)c1ccc2cn[nH]c2c1,test_scaffolds
COc1ccc(CNC(=O)c2ccc3cn[nH]c3c2)cc1OC,test_scaffolds
COc1ccc(CNC(=O)c2ccc3cn[nH]c3c2)c(OC)c1,test_scaffolds
CCOc1ccc(CNC(=O)c2ccc3cn[nH]c3c2)cc1,test_scaffolds
COc1cccc(-c2noc(NCc3cccs3)n2)c1OC,test_scaffolds
O=C(CCn1cccc1)N1CCN(c2ccccc2)CC1,test_scaffolds
CC(=O)Nc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1,test_scaffolds
CC(=O)Nc1cccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)c1,test_scaffolds
CC(=O)Nc1ccccc1C(=O)OCc1cc(=O)n2oc(C)cc2n1,test_scaffolds
CCCN1CCN(C(=O)c2cc(-c3ccc(OC)cc3)n[nH]2)CC1,test_scaffolds
COC(=O)N=c1n(C)c2ccccc2n1CC(=O)c1cccs1,test_scaffolds
COc1ccc(NC(=O)C2Cc3ccccc3N2C(C)=O)cc1OC,test_scaffolds
COc1cccc(NC(=O)C2Cc3ccccc3N2C(C)=O)c1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1cccc(Cl)c1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1ccc(Cl)cc1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1ccc(Cl)cc1C,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1cc(Cl)ccc1C,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1ccc(F)cc1F,test_scaffolds
COc1ccc(NC(=O)C2Cc3ccccc3N2C(C)=O)c(OC)c1,test_scaffolds
COc1cc(NC(=O)C2Cc3ccccc3N2C(C)=O)cc(OC)c1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1cccc(C)c1C,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1c(C)cccc1C,test_scaffolds
CCc1ccccc1NC(=O)C1Cc2ccccc2N1C(C)=O,test_scaffolds
CCc1ccc(NC(=O)C2Cc3ccccc3N2C(C)=O)cc1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1ccccc1F,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1cccc(F)c1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1ccc(F)cc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)C1Cc2ccccc2N1C(C)=O,test_scaffolds
CCOc1ccc(NC(=O)C2Cc3ccccc3N2C(C)=O)cc1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)NCCCc1ccccc1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1ccccc1C,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1cccc(Cl)c1C,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1ccc(C)c(Cl)c1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1cc(C)ccc1C,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1ccc(C)cc1C,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)NCCCN1CCOCC1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1ccc(C)cc1Cl,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1ccc(C)c(C)c1,test_scaffolds
CCc1cccc(NC(=O)C2Cc3ccccc3N2C(C)=O)c1,test_scaffolds
CCOc1ccccc1NC(=O)C1Cc2ccccc2N1C(C)=O,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)NCCC1=CCCCC1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1ccc(Cl)cc1F,test_scaffolds
COc1ccc(NC(=O)C2Cc3ccccc3N2C(C)=O)cc1Cl,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1cccc(C)c1,test_scaffolds
COc1ccccc1NC(=O)C1Cc2ccccc2N1C(C)=O,test_scaffolds
CCC(=O)N1c2ccccc2CC1C(=O)NCCCc1ccccc1,test_scaffolds
CCC(=O)N1c2ccccc2CC1C(=O)NCCCN1CCOCC1,test_scaffolds
CCC(=O)N1c2ccccc2CC1C(=O)NCCC1=CCCCC1,test_scaffolds
O=C1NC2(CCN(C(=O)NCC3CCCO3)CC2)Oc2ccccc21,test_scaffolds
COCCN1CCN(C2CCN(C(=O)NC(C)C)CC2)C(=O)C1=O,test_scaffolds
Cc1oc(-c2ccccc2)nc1CNC(=O)NC1CCCC1,test_scaffolds
CCCNC(=O)N1CCC(N2CCN(CCOC)C(=O)C2=O)CC1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)NC3CCCC3)c(C)o2)cc1,test_scaffolds
COc1ccccc1-c1nc(CNC(=O)NC2CCCC2)c(C)o1,test_scaffolds
O=C(NC1CC1)C1CCN(c2nnc(N3CCCCC3=O)s2)CC1,test_scaffolds
Cn1cnc(S(=O)(=O)NC2CCCCCC2)c1,test_scaffolds
COc1ccc(NC(=O)c2cnc(N(C)C)nc2)cc1OC,test_scaffolds
COc1cc(OC)c(NC(=O)c2cnc(N(C)C)nc2)cc1Cl,test_scaffolds
COc1ccc(NC(=O)c2cnc(N(C)C)nc2)c(OC)c1,test_scaffolds
COc1cc(NC(=O)c2cnc(N(C)C)nc2)cc(OC)c1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)c2cnc(N(C)C)nc2)c1,test_scaffolds
CN(C)c1ncc(C(=O)NCc2ccc3c(c2)OCO3)cn1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2cnc(N(C)C)nc2)cc1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cnc(N(C)C)nc2)c1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1cnc(N(C)C)nc1,test_scaffolds
COc1ccc(NC(=O)c2cnc(N(C)C)nc2)cc1Cl,test_scaffolds
O=C(NCCCc1ccccc1)c1cnc(N2CCOCC2)nc1,test_scaffolds
O=C(NCCC1=CCCCC1)c1cnc(N2CCOCC2)nc1,test_scaffolds
Cc1nc(N(C)C)ncc1C(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
COc1ccc(NC(=O)c2cnc(N(C)C)nc2C)cc1OC,test_scaffolds
COc1ccc(NC(=O)c2cnc(N(C)C)nc2C)c(OC)c1,test_scaffolds
COc1cc(NC(=O)c2cnc(N(C)C)nc2C)cc(OC)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(N(C)C)nc2C)cc1Cl,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cnc(N(C)C)nc2C)c1,test_scaffolds
Cc1nc(N(C)C)ncc1C(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
COc1ccc(NC(=O)c2cnc(N(C)C)nc2C)cc1Cl,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cnc(N(C)C)nc2C)cc1,test_scaffolds
Cc1nc(N(C)C)ncc1C(=O)Nc1ccc(Br)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2cnc(N(C)C)nc2C)cc1,test_scaffolds
Cc1nc(N(C)C)ncc1C(=O)Nc1cccc(Br)c1,test_scaffolds
COc1ccc(CNc2ncc(C(=O)NCC(C)C)c(C)n2)cc1,test_scaffolds
COc1ccccc1CNc1ncc(C(=O)NCC(C)C)c(C)n1,test_scaffolds
Cc1nc(NCc2ccccc2F)ncc1C(=O)NCCC(C)C,test_scaffolds
O=C(c1ccccn1)N(Cc1ccc(O)cc1)C1CCCCC1,test_scaffolds
Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccccn4)nc32)cc1,test_scaffolds
Cc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccccn4)nc32)c1,test_scaffolds
COc1ccc2c(c1OC)C(=O)N1CCCn3cccc3C21,test_scaffolds
O=S(=O)(CCn1nnc2ccccc21)N1CCCCC1,test_scaffolds
Cc1cc(Nc2ccc3c(c2)OCCO3)n2nc(-c3ccco3)nc2n1,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)c3ccccc3)ccc21,test_scaffolds
COc1ccccc1C(=O)Nc1ccc2c(c1)oc(=O)n2C,test_scaffolds
Cc1cccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)c1,test_scaffolds
Cc1ccccc1C(=O)Nc1ccc2c(c1)oc(=O)n2C,test_scaffolds
COc1ccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)cc1OC,test_scaffolds
COc1cccc(OC)c1C(=O)Nc1ccc2c(c1)oc(=O)n2C,test_scaffolds
COc1ccc(S(=O)(=O)C(CNC(C)=O)c2cccs2)cc1,test_scaffolds
CC(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(F)c(C)c1,test_scaffolds
CC(=O)Nc1nnc(S(=O)(=O)NC(=O)c2ccc(C)cc2)s1,test_scaffolds
OC(Cc1ccccn1)(c1ccccc1)c1ccncc1,test_scaffolds
COc1ccc(-c2ocnc2C(=O)Nc2cccc(OC)c2)cc1,test_scaffolds
COc1ccc(NC(=O)c2ncoc2-c2ccc(OC)cc2)cc1,test_scaffolds
COc1ccc(-c2ocnc2C(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
COc1ccc(-c2ocnc2C(=O)Nc2ccccc2F)cc1,test_scaffolds
COc1ccc(-c2ocnc2C(=O)Nc2cccc(F)c2)cc1,test_scaffolds
COc1ccc(-c2ocnc2C(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(CNC(=O)c2ncoc2-c2ccc(OC)cc2)cc1,test_scaffolds
COc1ccc(-c2ocnc2C(=O)NCc2cccc(OC)c2)cc1,test_scaffolds
COc1ccc(-c2ocnc2C(=O)NCc2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(-c2ocnc2C(=O)Nc2ccccc2OC)cc1,test_scaffolds
CC1(C)OC(=O)C=C(CC(=O)c2cccs2)O1,test_scaffolds
COc1cccc(NC(=O)c2ncoc2-c2cccc(OC)c2)c1,test_scaffolds
COc1ccc(NC(=O)c2ncoc2-c2cccc(OC)c2)cc1,test_scaffolds
COc1cccc(-c2ocnc2C(=O)Nc2ccccc2F)c1,test_scaffolds
COc1cccc(-c2ocnc2C(=O)Nc2cccc(F)c2)c1,test_scaffolds
COc1cccc(-c2ocnc2C(=O)Nc2ccc(F)cc2)c1,test_scaffolds
COc1cccc(-c2ocnc2C(=O)Nc2ccccc2OC)c1,test_scaffolds
Cc1cccc(-c2ocnc2C(=O)NCc2ccccc2)c1,test_scaffolds
Cc1cccc(-c2ocnc2C(=O)Nc2ccc3c(c2)OCCO3)c1,test_scaffolds
COc1ccc(-c2ocnc2C(=O)NCc2ccccc2)cc1OC,test_scaffolds
COc1ccc(-c2ocnc2C(=O)Nc2cccc(F)c2)cc1OC,test_scaffolds
COc1ccc(-c2ocnc2C(=O)Nc2ccc(F)cc2)cc1OC,test_scaffolds
COc1ccc(-c2ocnc2C(=O)Nc2ccccc2C)cc1OC,test_scaffolds
COc1ccc(-c2ocnc2C(=O)Nc2ccc(C)cc2)cc1OC,test_scaffolds
O=C(NCCCc1ccccc1)C1CCN(c2ccccc2)C1=O,test_scaffolds
O=C(c1ccco1)C(c1ccccc1)n1nnc2ccccc21,test_scaffolds
CCCC1c2cccn2CCN1C(=O)Nc1ccsc1C(=O)OC,test_scaffolds
O=C(Cc1ccnc2ccccc12)c1cccs1,test_scaffolds
COc1cccc(C(=O)n2c(=O)oc3cc(C)ccc32)c1,test_scaffolds
Cc1ccc2c(c1)oc(=O)n2C(=O)c1ccccc1F,test_scaffolds
COc1ccccc1C(=O)n1c(=O)oc2cc(C)ccc21,test_scaffolds
Cc1ccc2c(c1)oc(=O)n2C(=O)c1cccc(F)c1,test_scaffolds
COc1ccccc1C(=O)n1c(=O)oc2cc(Cl)ccc21,test_scaffolds
O=c1oc2ccc(Br)cc2c(=O)n1Cc1ccccc1,test_scaffolds
COc1ccc(-c2nnnn2Cc2ccccc2)cc1,test_scaffolds
O=C1Nc2cc(C(=O)N3CCCCC3)ccc2N2CCCCC12,test_scaffolds
Cc1cc(C)n(Cc2ccc(C(=O)NCc3ccc(C)o3)o2)n1,test_scaffolds
O=S(=O)(c1nccs1)n1nnc2ccccc21,test_scaffolds
CCc1c(C)nc2ncnn2c1Nc1ccc(OC)c(OC)c1,test_scaffolds
O=C(CN1CCSc2ccccc21)NCCCN1CCCC1=O,test_scaffolds
O=C(NCc1cccnc1)c1sc2ncccc2c1-n1cccc1,test_scaffolds
COc1ccc(C)cc1Nc1c(C)c(C)nc2ncnn12,test_scaffolds
COc1cc(OC)c(Nc2c(C)c(C)nc3ncnn23)cc1Cl,test_scaffolds
Cc1ccc(Nc2c(C)c(C)nc3ncnn23)cc1F,test_scaffolds
COc1ccc(Nc2c(C)c(C)nc3ncnn23)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1Nc1c(C)c(C)nc2ncnn12,test_scaffolds
Cc1nc2ncnn2c(Nc2ccc(Cl)cc2)c1C,test_scaffolds
COc1ccc(Nc2c(C)c(C)nc3ncnn23)cc1OC,test_scaffolds
Cc1cccc(N2CCN(c3c4c(nc5ncnn35)CCC4)CC2)c1C,test_scaffolds
Cc1ccc(C)c(N2CCN(c3c4c(nc5ncnn35)CCC4)CC2)c1,test_scaffolds
c1ccc2c(c1)CCN(c1c3c(nc4ncnn14)CCC3)C2,test_scaffolds
O=C(NCCc1ccco1)c1ccc2c(c1)nc1n2CCCC1,test_scaffolds
O=C(NCc1ccccc1Cl)c1ccc2c(c1)nc1n2CCOC1,test_scaffolds
O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)nc1n2CCOC1,test_scaffolds
COc1ccc(CNC(=O)c2ccc3c(c2)nc2n3CCOC2)cc1,test_scaffolds
COc1ccccc1CNC(=O)c1ccc2c(c1)nc1n2CCOC1,test_scaffolds
CCc1cccc(NC(=O)CNC(=O)COc2ccccc2)c1,test_scaffolds
CCc1cccc(NC(=O)CNS(=O)(=O)c2ccc(OC)cc2)c1,test_scaffolds
CCOc1ccc(CC(=O)NCc2ccc(F)cc2)cc1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)c1cccc(N2CCCC2=O)c1,test_scaffolds
O=c1[nH]c(CSc2ccccn2)nc2ccc(Cl)cc12,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2ccc(-n3cncn3)cc2)no1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NC(=O)CCc1c(C)noc1C,test_scaffolds
COC(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
O=S(=O)(NC1CCCc2ccccc21)c1ccc2c(c1)CCN2,test_scaffolds
COc1cccc(CNS(=O)(=O)c2ccc3c(c2)CCN3)c1,test_scaffolds
COC(=O)c1cnn(-c2ccc(C(=O)N3CCCCCC3)cc2)c1N,test_scaffolds
CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)C1CC=CCC1,test_scaffolds
O=C(CN1C=NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)cc1,test_scaffolds
O=C(CN1C=NS(=O)(=O)c2ccccc21)Nc1cccc(Cl)c1,test_scaffolds
O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1cccnc1,test_scaffolds
O=C(Nc1cccnc1)c1cncn1-c1ccc(F)cc1,test_scaffolds
Cc1ccc(NC(=O)CN2C=NS(=O)(=O)c3ccc(C)cc32)cc1,test_scaffolds
CC(CC(=O)N1CCCC1)CC1=Nc2ccccc2S(=O)(=O)N1,test_scaffolds
Cc1ccc(NC(=O)CN2C=NS(=O)(=O)c3ccccc32)cc1C,test_scaffolds
O=C(CN1C=NS(=O)(=O)c2ccccc21)NCc1ccco1,test_scaffolds
O=C(CN1C=NS(=O)(=O)c2ccccc21)N1CCCC1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(C#N)cc2)c(OC)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(F)c(F)c2)c(OC)c1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3ccc(O)cc3)c2n1,test_scaffolds
Cc1ccc(NC(=O)c2cnn3c(N)cc(C)nc23)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)c2cnn3c(N)cc(C)nc23)cc1,test_scaffolds
CCc1ccc(NC(=O)c2cnn3c(N)cc(C)nc23)cc1,test_scaffolds
Cc1ccc(NC(=O)c2cnn3c(N)cc(C)nc23)cc1,test_scaffolds
COc1ccccc1C(=O)Nc1c(C)n[nH]c1-n1cnnc1,test_scaffolds
Cc1n[nH]c(-n2cnnc2)c1NC(=O)c1ccccc1Br,test_scaffolds
COc1ccc(C(=O)Nc2c(C)n[nH]c2-n2cnnc2)cc1,test_scaffolds
COc1cccc(C(=O)Nc2c(C)n[nH]c2-n2cnnc2)c1,test_scaffolds
Cc1n[nH]c(-n2cnnc2)c1NC(=O)c1ccc(Br)cc1,test_scaffolds
O=C(NCc1nnc2ccccn12)C1Cc2cc(Cl)ccc2O1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(C(C)(C)C)cc2)cs1,test_scaffolds
COc1ccc(C(=O)NCc2csc(C)n2)cc1,test_scaffolds
COc1ccccc1C(=O)NCc1csc(C)n1,test_scaffolds
COc1cccc(C(=O)NCc2csc(C)n2)c1,test_scaffolds
Cc1nc(CNC(=O)c2ccccc2Cl)cs1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(Cl)cc2)cs1,test_scaffolds
Cc1nc(CNC(=O)c2ccccc2Br)cs1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(Br)cc2)cs1,test_scaffolds
CCOc1ccc(C(=O)NCc2csc(C)n2)cc1,test_scaffolds
COc1cc(C(=O)NCc2csc(C)n2)cc(OC)c1OC,test_scaffolds
CCCOc1ccc(C(=O)NCc2csc(C)n2)cc1,test_scaffolds
CCCCOc1ccc(C(=O)NCc2csc(C)n2)cc1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(OC(C)C)cc2)cs1,test_scaffolds
C=CCOc1ccc(C(=O)NCc2csc(C)n2)cc1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(OCC(C)C)cc2)cs1,test_scaffolds
Cc1nc(CNC(=O)Cc2cccc3ccccc23)cs1,test_scaffolds
CCOc1cccc(C(=O)NCc2csc(C)n2)c1,test_scaffolds
CCCOc1cccc(C(=O)NCc2csc(C)n2)c1,test_scaffolds
CCCCOc1cccc(C(=O)NCc2csc(C)n2)c1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(Cl)c2)cs1,test_scaffolds
CCOc1ccccc1C(=O)NCc1csc(C)n1,test_scaffolds
CCCOc1ccccc1C(=O)NCc1csc(C)n1,test_scaffolds
CCCCOc1ccccc1C(=O)NCc1csc(C)n1,test_scaffolds
COc1ccc(C(=O)NCc2csc(C)n2)cc1Cl,test_scaffolds
COc1ccc2nc(COc3ccccc3)[nH]c2c1,test_scaffolds
Fc1ccc(OCc2nc3cc(F)ccc3[nH]2)cc1,test_scaffolds
COc1ccccc1OC(C)c1nc2ccccc2[nH]1,test_scaffolds
O=C(COc1ccccc1)N1CCCC(c2nc3ccccc3[nH]2)C1,test_scaffolds
O=C(Cn1c(NCCO)nc2ccccc21)c1cccc(Cl)c1,test_scaffolds
COc1ccccc1OC(C)C(=O)Nc1cccc2ccc(C)nc12,test_scaffolds
Cc1ccc2cccc(NC(=O)C(C)Oc3ccccc3F)c2n1,test_scaffolds
Cc1ccc2cccc(NC(=O)C(C)Oc3ccc(F)cc3)c2n1,test_scaffolds
CCC(CC)C(=O)Nc1cccc2ccc(C)nc12,test_scaffolds
Cc1ccc2cccc(NC(=O)COc3cccc(Cl)c3)c2n1,test_scaffolds
Cc1ccc2cccc(NC(=O)c3cc4ccccc4oc3=O)c2n1,test_scaffolds
CC(Oc1ccccc1F)C(=O)Nc1cccc2cccnc12,test_scaffolds
CCCc1nnc2n1N=C(c1ccc(F)cc1)CS2,test_scaffolds
O=C(c1cc(-c2ccccc2)on1)N1CCCC1c1ccco1,test_scaffolds
CCn1nccc1C1CCCN1C(=O)c1ccn(C)n1,test_scaffolds
O=S(=O)(c1c[nH]cn1)N1CCCC1c1cccs1,test_scaffolds
COc1ccc(NC(=O)N2CCCC2c2cccs2)cc1OC,test_scaffolds
COc1ccc(C2=Nn3cnnc3SC2)cc1Br,test_scaffolds
COc1ccc(C2=Nn3c(C)nnc3SC2)cc1Br,test_scaffolds
Cc1ccccc1OCC(=O)N(C)Cc1cc(=O)[nH]c2ccccc12,test_scaffolds
Cc1cccc(OCC(=O)N(C)Cc2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
Cc1ccc(OCC(=O)N(C)Cc2cc(=O)[nH]c3ccccc23)cc1,test_scaffolds
CSc1nn(C)c2nc3c(c(=O)n12)C(C)(C)Cc1ccccc1-3,test_scaffolds
Cc1nc(-c2cccs2)c(CC(=O)NCC2CCCO2)s1,test_scaffolds
COc1ccc(NC(=O)CC(C)C)c2cccnc12,test_scaffolds
CCCCC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
CCOc1ccc(NC(=O)C(C)C)c2cccnc12,test_scaffolds
CCOc1ccc(NC(=O)CC(C)C)c2cccnc12,test_scaffolds
CCCC(=O)Nc1ccc(OCC)c2ncccc12,test_scaffolds
CCCOc1ccc(NC(=O)C(C)C)c2cccnc12,test_scaffolds
CCCOc1ccc(NC(=O)CC)c2cccnc12,test_scaffolds
CC1(C)Cc2ccccc2-c2[nH]c(=O)n(Cc3ccco3)c(=O)c21,test_scaffolds
CCC1(C)Cc2ccccc2-c2[nH]c(=O)n(Cc3ccco3)c(=O)c21,test_scaffolds
O=C(NC1CCCC1)c1ccc(N2C(=O)CCS2(=O)=O)cc1,test_scaffolds
CC1CS(=O)(=O)N(c2ccc(C(=O)NC3CCCC3)cc2)C1=O,test_scaffolds
Cc1ccnc2nc(C(=O)OC(C)C(=O)N3CCCCCC3)nn12,test_scaffolds
CN(C)C(CNC(=O)c1cc(-c2cccs2)on1)c1cccs1,test_scaffolds
Cc1ccc(-c2nsc(NC(=O)c3cccs3)n2)s1,test_scaffolds
O=C(CSc1ncn[nH]1)Nc1ccc(C(=O)NC2CCCC2)cc1,test_scaffolds
Cc1cc(C)n2nc(N(C)S(=O)(=O)c3ccccc3)nc2n1,test_scaffolds
CCCN(c1nc2nc(C)cc(C)n2n1)S(=O)(=O)c1ccccc1,test_scaffolds
C=CCN(c1nc2nc(C)cc(C)n2n1)S(=O)(=O)c1ccccc1,test_scaffolds
O=C(Cn1nc(-c2ccco2)ccc1=O)NCC1CCCO1,test_scaffolds
COc1ccc2oc(=O)c(S(=O)(=O)N3CCCCCC3)cc2c1,test_scaffolds
O=c1oc2ccc(Cl)cc2cc1S(=O)(=O)N1CCCCCC1,test_scaffolds
O=c1oc2ccc(F)cc2cc1S(=O)(=O)N1CCCCCC1,test_scaffolds
COc1cccc2cc(S(=O)(=O)N3CCCCCC3)c(=O)oc12,test_scaffolds
O=c1oc2ccccc2cc1S(=O)(=O)N1CCCCCC1,test_scaffolds
O=c1oc2ccccc2cc1S(=O)(=O)N1CCc2ccccc2C1,test_scaffolds
Cc1ccc2oc(=O)c(S(=O)(=O)N3CCCCCC3)cc2c1,test_scaffolds
CCOCCCNC(=O)NCc1ccc2ncccc2c1,test_scaffolds
CCC(C)NC(=O)NCc1ccc2ncccc2c1,test_scaffolds
CC(C)(C)NC(=O)NCc1ccc2ncccc2c1,test_scaffolds
COCCCNC(=O)NCc1ccc2ncccc2c1,test_scaffolds
CCOC(=O)CNC(=O)NCc1ccc2ncccc2c1,test_scaffolds
CCOC(=O)CCNC(=O)NCc1ccc2ncccc2c1,test_scaffolds
CCOC(=O)C(C)NC(=O)NCc1ccc2ncccc2c1,test_scaffolds
COCCNC(=O)NCc1ccc2ncccc2c1,test_scaffolds
Cc1cc(C)c(NC(=O)CCn2cnc3ccccc3c2=O)c(C)c1,test_scaffolds
N#Cc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1,test_scaffolds
O=C(NCCn1cnc2ccccc21)c1ccc(Cl)cc1,test_scaffolds
O=C(CSc1ncnc2c1sc1cccc(F)c12)N1CCCC1,test_scaffolds
O=C(NC1CCCC1)C1CCCN1S(=O)(=O)c1c[nH]cn1,test_scaffolds
CSc1ccc(C2CC(c3cccs3)Nc3nnnn32)cc1,test_scaffolds
Fc1ccccc1C1CC(c2cccs2)Nc2nnnn21,test_scaffolds
Clc1ccc(C2CC(c3cccs3)Nc3nnnn32)cc1,test_scaffolds
Fc1cccc(C2CC(c3cccs3)Nc3nnnn32)c1,test_scaffolds
COc1ccc(C2CC(c3cccs3)n3nnnc3N2)cc1,test_scaffolds
Cc1cc(-c2ccc(=O)[nH]n2)cc(S(=O)(=O)N2CCOCC2)c1C,test_scaffolds
CCCN1C=NS(=O)(=O)c2cc(C(=O)NCc3ccco3)ccc21,test_scaffolds
Cc1ccc2oc(SCC(=O)NCc3ccccc3)nc2n1,test_scaffolds
COc1ccc(CNC(=O)CSc2nc3nc(C)ccc3o2)cc1,test_scaffolds
Cc1ccc2oc(SCC(=O)Nc3ccc4c(c3)OCO4)nc2n1,test_scaffolds
CCC(=O)Nc1nnc(-c2nc3ccccc3n(C)c2=O)o1,test_scaffolds
CC(=O)Nc1nnc(-c2nc3ccccc3n(C)c2=O)o1,test_scaffolds
O=C(c1cccs1)N1CCN(Cc2noc3ccccc23)CC1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)no1,test_scaffolds
Cc1cc(C)c(C(=O)COC(=O)c2ccc[nH]c2=O)c(C)c1,test_scaffolds
Cc1cccc(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)c1C,test_scaffolds
COc1ccc2oc(C)c(C(=O)Nc3ccc(C(C)=O)cc3)c2c1,test_scaffolds
COc1ccc(NC(=O)c2c(C)oc3ccc(OC)cc23)c(OC)c1,test_scaffolds
COc1cccc(NC(=O)c2c(C)oc3ccc(OC)cc23)c1,test_scaffolds
CCOc1ccc(N2CC(NC(=O)c3ccccc3)CC2=O)cc1,test_scaffolds
O=C(CSc1nnc(-c2ccccc2O)o1)N1CCCCC1,test_scaffolds
CC1CCCN(C(=O)CSc2nnc(-c3ccc(O)cc3)o2)C1,test_scaffolds
CC1CCCCN1C(=O)CSc1nnc(-c2ccccc2O)o1,test_scaffolds
O=C(CSc1nc(-c2ccccc2O)n[nH]1)NC1CCCCC1,test_scaffolds
O=C(CSc1nnc(-c2ccc(O)cc2)o1)Nc1ccccc1,test_scaffolds
CN(C)S1=NC(c2ccccc2)=NC(C(Cl)(Cl)Cl)=N1,test_scaffolds
Cc1cccc2nc(CSc3cccc4cccnc34)cn12,test_scaffolds
O=C1CN(C(=O)c2ccncc2)c2ccccc2N1,test_scaffolds
COc1ccc(-c2n[nH]c(SCC(=O)NC3CCCCC3)n2)cc1,test_scaffolds
N#Cc1ccccc1NC(=O)CSc1nc(-c2ccco2)n[nH]1,test_scaffolds
CCc1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
CCOC(=O)Cc1cc(=O)n2nc(C(C)(C)C)cc2[nH]1,test_scaffolds
Cc1cc(C)c2c(C)nn(-c3ccc(F)cc3)c2n1,test_scaffolds
Cc1ccc(S(=O)(=O)CC(=O)N2CCc3ccccc32)cc1,test_scaffolds
Cc1noc(C)c1CSc1nnc2nc(O)cc(N)n12,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccc(C)cc2O)cc1,test_scaffolds
O=C(CSc1n[nH]c(=O)n1-c1ccccc1)Nc1ccccc1,test_scaffolds
Fc1ccc(N2CCN(Cc3c[nH]nc3-c3ccccc3)CC2)cc1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)NCc2cccc(OC)c2)c1C,test_scaffolds
O=c1[nH]c(CN2CCOCC2)nc2cc(Cl)ccc12,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccc(C#N)cc2)CC1,test_scaffolds
Cc1nnc(NC(=O)C2CCCN2C(=O)Nc2ccccc2)s1,test_scaffolds
O=C(CSc1nncn1-c1ccccn1)Nc1ccccc1Cl,test_scaffolds
Cc1ccc(-c2ccc(=O)n(CC(=O)NCC3COCCO3)n2)cc1,test_scaffolds
CCc1c(C)nc(N)n2c(SCC(=O)NC3CCCCC3)nnc12,test_scaffolds
Cc1cc2nnc(SCC(=O)NC3CCCCC3)n2c(N)n1,test_scaffolds
Cc1cccc(-c2nnc(SC(C)C(=O)N3CCOCC3)o2)c1,test_scaffolds
COc1cccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1,test_scaffolds
Cc1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)C(C)O2,test_scaffolds
Cc1nc(-c2ccc(S(=O)(=O)Nc3ccccc3C)cc2)co1,test_scaffolds
COc1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)cc1,test_scaffolds
COc1cccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c1,test_scaffolds
CN1CCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3C)CC1,test_scaffolds
O=C(Cn1ncc2c([nH]c3ccccc32)c1=O)Nc1cccnc1,test_scaffolds
CCC1CCCCN1C(=O)CSc1nc2ncccc2[nH]1,test_scaffolds
CC1CCCCN1C(=O)CSc1nc2ncccc2[nH]1,test_scaffolds
CCOC(=O)C1CCN(C(=O)CSc2nc3ncccc3[nH]2)CC1,test_scaffolds
CC1CCN(C(=O)CSc2nc3ncccc3[nH]2)CC1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NC2CCC(C)CC2)cc1,test_scaffolds
CC1CCC(NC(=O)CCC(=O)c2ccc(Cl)cc2)CC1,test_scaffolds
O=C(NCC(=O)N1CC=C(c2ccccc2)CC1)c1ccco1,test_scaffolds
O=C(CNC(=O)c1ccncc1)OCc1ccccc1,test_scaffolds
CCCCN1C(=O)C2(OCCCO2)c2cccc(C)c21,test_scaffolds
COc1ccc(S(=O)(=O)n2cccc2)cc1OC,test_scaffolds
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1cccnc1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3c(C)ccc(C)c3C)nc2n1,test_scaffolds
CC1CN(Cc2nc(Cc3ccccc3F)no2)CC(C)O1,test_scaffolds
CCc1nnc(NC(=O)C(NC(=O)Nc2ccccc2)C(C)C)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(CC)c(C)s2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(S(C)(=O)=O)ccc2C)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(C)s2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(F)c(F)cc2Cl)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(COc3ccc(F)cc3)o2)s1,test_scaffolds
COCC(C)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCc1ccc(OC(=O)c2nc3nccc(C)n3n2)cc1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2cc(C)ccc2F)CC1=O,test_scaffolds
Cc1ccc(F)c(NC(=O)C2CC(=O)N(c3ccccc3Cl)C2)c1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cc(C)ccc1F,test_scaffolds
COc1ccccc1C(C)NC(=O)Cc1cccc(F)c1,test_scaffolds
COc1ccccc1C(C)NC(=O)Cc1ccc2c(c1)OCCO2,test_scaffolds
COc1cccc(CC(=O)NC(C)c2ccccc2OC)c1,test_scaffolds
O=C(CSc1nc(-c2ccccc2)n[nH]1)NC1CCCCC1,test_scaffolds
COC(=O)CCNC(=O)N1c2ccccc2N=C(O)C1C(C)C,test_scaffolds
Cc1cccnc1NC(=O)Cn1c(=O)oc2ccccc21,test_scaffolds
Cc1cc(F)ccc1NC(=O)CCC(=O)c1ccc2c(c1)OCCO2,test_scaffolds
COC(=O)c1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
COc1ccc(-c2nc(NC(=O)c3ccc(=O)[nH]c3)sc2C)cc1,test_scaffolds
Cc1cc(C)c(C#N)c(SCc2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1ccc(OC(F)F)c(OC)c1,test_scaffolds
CCn1nnc2cc(C(=O)Oc3ccc(C#N)cc3OC)ccc21,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1ccncc1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1ccccc1OC,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1ccc(NC(C)=O)cc1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1cccc(N(C)C)c1,test_scaffolds
COc1cc(OC)c(C(=O)Oc2ccc(C#N)cc2OC)cc1OC,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1nc2nccc(C)n2n1,test_scaffolds
COc1cc(CC(=O)N(C)Cc2ccc(F)cc2)cc(OC)c1OC,test_scaffolds
CC(=O)Nc1ccc(-c2csc(NC(=O)CCC(C)C)n2)cc1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(NC(=O)C(C)(C)C)n2)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)c1nn(C(C)C)c(=O)c2ccccc12,test_scaffolds
Cc1cccc(C)c1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O,test_scaffolds
Cc1cccc(C)c1NC(=O)C1CC(=O)N(c2ccccc2Cl)C1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)cc1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1,test_scaffolds
Cn1c(=NC(=O)c2cccnc2)sc2ccccc21,test_scaffolds
CCCOc1ccccc1OC(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
O=C(NCCOc1ccccc1)C1(c2ccccc2)CC1,test_scaffolds
COc1ccc(OCC(=O)NCC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)COc1ccccc1Cl,test_scaffolds
Cc1ccc(OC(=O)c2cccc(S(C)(=O)=O)c2)c(C)c1,test_scaffolds
Cc1ccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)c(C)c1,test_scaffolds
Cc1ccc(OC(=O)c2nc3nccc(C)n3n2)c(C)c1,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1ccccc1C(=O)N1CCCCC1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1ccccc1C(=O)N1CCCCC1,test_scaffolds
Cc1cnc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)cn1,test_scaffolds
O=C(Cc1ccccc1F)Nc1ccccc1C(=O)N1CCCCC1,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCOc2cc(C)ccc2C)cc1,test_scaffolds
CC(C)C(=O)Nc1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
CC(NC(=O)Cn1cnc2ccccc2c1=O)c1ccccc1Cl,test_scaffolds
CC(NC(=O)Cc1ccc2c(c1)OCCO2)c1ccccc1Cl,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCOc2ccccc2F)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
O=C(Cn1cnnn1)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
O=C(NC12CC3CC(CC(C3)C1)C2)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
CC1Cc2ccccc2N1C(=O)c1ccc2ccccc2n1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)N2CCCc3ccccc32)c1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1,test_scaffolds
N#Cc1ccc(C(=O)N2CCCc3ccccc32)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCOc2ccccc2F)cc1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccccc2)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(Cl)cc2)c1C,test_scaffolds
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ccccc3)ccc21,test_scaffolds
COc1ccc(Cl)cc1N1CC(C(=O)Nc2ccccc2)CC1=O,test_scaffolds
O=C(Nc1ccccc1)C1CC(=O)N(c2ccccc2Cl)C1,test_scaffolds
CCOc1ccccc1N1CC(C(=O)Nc2cccc(C)c2)CC1=O,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2cccc(C)c2)CC1=O,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)c1,test_scaffolds
Cc1cccc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1,test_scaffolds
Cc1ccccc1NC(=O)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
COc1cccc(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1,test_scaffolds
COc1cccc(NC(=O)C2CC(=O)N(c3ccccc3OC)C2)c1,test_scaffolds
COc1cccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)c1,test_scaffolds
COc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2OC)C1,test_scaffolds
COc1ccccc1NC(=O)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
COc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2Cl)C1,test_scaffolds
Cc1ccc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c(C)c1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccc(C)c(C)c2)CC1=O,test_scaffolds
CC1CN(C(C)C(=O)Nc2cc(Cl)cc(Cl)c2)CC(C)O1,test_scaffolds
CC1CN(C(=O)CSc2nc(N)cc(=O)[nH]2)CC(C)O1,test_scaffolds
N#CC(c1ccccc1)N1CC2CC(C1)c1cccc(=O)n1C2,test_scaffolds
O=C(COC(=O)c1ccc[nH]c1=O)NCC12CC3CC(CC(C3)C1)C2,test_scaffolds
C=CCSc1nnc(NC(=O)c2cc(=O)[nH]c3ccccc23)s1,test_scaffolds
CCCc1ccc(-c2csc(NC(=O)c3ccc(=O)[nH]c3)n2)cc1,test_scaffolds
N#Cc1ccccc1COC(=O)c1cc(=O)[nH]c2ccccc12,test_scaffolds
CCn1c(CNC(=O)C2(c3ccccc3)CC2)nc2ccccc21,test_scaffolds
CCc1noc(C)c1C(=O)OCC(=O)c1cc(C)n(C(C)C)c1C,test_scaffolds
O=C(Cn1cnc2c(oc3ccccc32)c1=O)c1ccc[nH]1,test_scaffolds
NS(=O)(=O)c1ccc(OCCSc2ccc(Cl)cc2)cc1,test_scaffolds
CCCc1cc(=O)[nH]c(SCn2nnc3ccccc3c2=O)n1,test_scaffolds
N#Cc1ccc(COC(=O)c2cc(=O)[nH]c3ccccc23)cc1,test_scaffolds
C=CCNc1nnc(SCC(=O)c2ccc[nH]2)s1,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2C#N)CC(C)O1,test_scaffolds
Nc1cc(=O)[nH]c(SCCOc2cccc(Cl)c2)n1,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2C(C)C)CC(C)O1,test_scaffolds
COc1ccc(-c2csc(NC(=O)c3ccc(=O)[nH]c3)n2)cc1,test_scaffolds
Nc1cc(=O)[nH]c(SC(C(=O)N2CCCC2)c2ccccc2)n1,test_scaffolds
Nc1cc(=O)[nH]c(SCC(=O)N2CCCCCC2)n1,test_scaffolds
COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N2CCC2)c1,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(C(=O)N2CCC2)cc1,test_scaffolds
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCC2)cc1,test_scaffolds
CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC2)c1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC3)ccc2C)cc1,test_scaffolds
Cc1cccc(NS(=O)(=O)c2cccc(C(=O)N3CCC3)c2)c1,test_scaffolds
O=C(c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)N1CCC1,test_scaffolds
Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCC3)c2)cc1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC2)c1C,test_scaffolds
CC1Sc2ccc(C(=O)N3CCC3)cc2NC1=O,test_scaffolds
COc1cc(C(=O)N2CCC2)ccc1OCc1c(C)noc1C,test_scaffolds
O=C(CCNS(=O)(=O)c1ccc2ccccc2c1)N1CCC1,test_scaffolds
O=C(NCCOc1ccccc1)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
Cc1cc(=O)c(C(=O)NCCC2=CCCCC2)nn1-c1ccccc1,test_scaffolds
COc1ccc(NC(=O)C2CCCCC2)cc1S(N)(=O)=O,test_scaffolds
Cc1nc(-c2cncc(-c3ccc(F)cc3)c2)cc(=O)[nH]1,test_scaffolds
Cc1nc(-c2cncc(-c3ccc(OC(F)(F)F)cc3)c2)cc(=O)[nH]1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
O=C1CCc2cc(NC(=O)OCc3ccccc3)ccc2C1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)c1ccccc1,test_scaffolds
O=S(=O)(Oc1cccc(-n2cnnn2)c1)c1ccc2c(c1)CCC2,test_scaffolds
CN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccc(C#N)cc1,test_scaffolds
Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1C,test_scaffolds
Cc1cccc(C)c1NC(=O)CNS(=O)(=O)c1ccccc1,test_scaffolds
Cc1cc(C)c(NC(=O)CNS(=O)(=O)c2ccccc2)c(C)c1,test_scaffolds
CC1Cc2ccccc2N1S(=O)(=O)c1ccccc1C#N,test_scaffolds
O=S(=O)(c1ccc2c(c1)CCC2)N1CCCCCC1,test_scaffolds
CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC1(C)Cc2cccc(OS(=O)(=O)c3cccc(C#N)c3)c2O1,test_scaffolds
CC1(C)Cc2cccc(OS(=O)(=O)c3ccc(C#N)cc3)c2O1,test_scaffolds
CC1(C)Cc2cccc(OS(=O)(=O)c3ccccc3C#N)c2O1,test_scaffolds
Cc1cc(N2CCN(C(=O)c3ccccn3)CC2)nc(C(C)C)n1,test_scaffolds
O=C(Nc1ccc2c(c1)OC(F)(F)O2)C1CC=CCC1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc2c(c1)OC(F)(F)O2,test_scaffolds
O=C(Cc1noc2ccccc12)Nc1ccc2c(c1)OC(F)(F)O2,test_scaffolds
Cc1ccn2cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)nc2c1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2csc(-c3ccccc3)n2)c(=O)[nH]1,test_scaffolds
O=C(Nc1ccccc1N1CCCC1=O)C1CCCCC1,test_scaffolds
O=C(Nc1ccccc1N1CCCC1=O)c1cc2ccccc2[nH]1,test_scaffolds
CSc1ncccc1C(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1,test_scaffolds
O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(-n2cncn2)cc1,test_scaffolds
CCC1c2ccsc2CCN1C(=O)c1nc2nc(C)cc(C)n2n1,test_scaffolds
O=C(NC1CCSc2ccc(F)cc21)c1cc2ccccc2[nH]1,test_scaffolds
CCC(Sc1nnc(NC2CC2)s1)C(=O)Nc1cc(C)on1,test_scaffolds
O=S(=O)(c1cc(F)cc(F)c1)N1CCc2ccccc21,test_scaffolds
Nc1nc(N)nc(CCOCCc2nc(N)nc(N)n2)n1,test_scaffolds
O=C(Cc1nc2[nH]c3c(c(=O)n2n1)CCCC3)N1CCOCC1,test_scaffolds
CCOc1ccc(C2CCCN2C(=O)c2ccc(C#N)cc2)cc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)Nc1ccccc1-c1ccccc1,test_scaffolds
O=C(COC(=O)c1ccoc1)NCCc1ccc(Cl)cc1,test_scaffolds
COC(=O)c1cc(Cl)c2c(F)ccc(F)c2n1,test_scaffolds
Nc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,test_scaffolds
CCc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1,test_scaffolds
CCc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1,test_scaffolds
CCn1c(SCc2cn3cccnc3n2)nnc1-c1ccco1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)OCC#N)C1,test_scaffolds
Cc1ccc(OCCN(C)C(=O)c2cc3ccccc3oc2=O)cc1,test_scaffolds
Cc1cc(C)cc(OCCN(C)C(=O)c2ccc(-n3cccn3)cc2)c1,test_scaffolds
Cc1cc(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)no1,test_scaffolds
Cc1cc(OCCSc2nc(N)cc(=O)[nH]2)ccc1Cl,test_scaffolds
CCOC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,test_scaffolds
CC12CC3CC(C)(C1)CC(C(=O)N1CCOCC1)(C3)C2,test_scaffolds
CN(C(=O)CSc1ncnc2nc[nH]c12)C1CCCCC1,test_scaffolds
CN(CC(=O)N1CCCC1)S(=O)(=O)c1ccccc1,test_scaffolds
CN(CC(=O)Nc1c(F)cccc1F)S(=O)(=O)c1ccccc1,test_scaffolds
CN(CC(=O)Nc1ccc(C(N)=O)cc1)S(=O)(=O)c1ccccc1,test_scaffolds
CN(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)C1CCCN(S(C)(=O)=O)C1,test_scaffolds
COc1ccc(OCCCN2CC(C)OC(C)C2)cc1,test_scaffolds
COC(=O)c1ccc(-n2nnnc2SCc2ccccc2)cc1,test_scaffolds
COCc1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)o1,test_scaffolds
Cc1nc(-c2cc(C(=O)Nc3cccnc3)n(C)c2)cs1,test_scaffolds
Cc1cc(C)n(CC(=O)NCC(=O)Nc2cccc(C)c2C)n1,test_scaffolds
COc1ccc(NC(=O)c2cc(-c3csc(C)n3)cn2C)cn1,test_scaffolds
COc1cc(OC)nc(NC(=O)c2cccs2)n1,test_scaffolds
COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1,test_scaffolds
COc1ccccc1-n1nnnc1SC(C)C(=O)NC1CC1,test_scaffolds
Cc1cc(C)c(NC(=O)CNC(=O)Cn2nc(C)cc2C)c(C)c1,test_scaffolds
Cc1cc(C)c(NC(=O)CN(C)C(=O)Cn2nc(C)cc2C)c(C)c1,test_scaffolds
CC1CN(CC(O)COc2ccc(Br)cc2)CC(C)O1,test_scaffolds
COc1ccccc1CNC(=O)c1cc(Br)cn1C,test_scaffolds
COc1cccc(-c2csc(C(C#N)C#N)n2)c1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)Cn2nc(C)cc2C)cc1,test_scaffolds
CC(C)CNC(=O)C(C)Sc1nnnn1C1CCCC1,test_scaffolds
Cc1cccc(-n2nnnc2SC(C)C(=O)NC2CC2)c1C,test_scaffolds
COc1cccc(OC)c1OCCCN1CC(C)OC(C)C1,test_scaffolds
COc1cc(C)ccc1OCCCN1CC(C)OC(C)C1,test_scaffolds
CC1CN(CCCOc2ccccc2F)CC(C)O1,test_scaffolds
COC(=O)c1ccc(OCCCN2CC(C)OC(C)C2)cc1,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)NCCCn2ccnc2)C1,test_scaffolds
Cc1nc2sccn2c(=O)c1S(=O)(=O)N1CCC(C)CC1,test_scaffolds
Cc1nc2sccn2c(=O)c1S(=O)(=O)N1CCCCC1C,test_scaffolds
CSc1c(C(C)=O)c(C)nc2sc(C#N)c(N)c12,test_scaffolds
COC(=O)c1c(C)n(CC2CCCO2)c2c1cc(O)c1ccccc12,test_scaffolds
COC(=O)c1c(C)n(Cc2ccccc2F)c2ccc(O)cc12,test_scaffolds
COc1ccccc1Nc1ncccc1C(=O)OCc1cc(C)on1,test_scaffolds
Cc1cc(COC(=O)c2cccnc2Nc2ccccc2F)no1,test_scaffolds
O=C(Nn1cnc2ccc(Cl)cc2c1=O)C1CCCC1,test_scaffolds
Cc1c(-c2ccccc2)nc(-c2cccnc2)n1O,test_scaffolds
Cc1nn(C(=O)c2ccccc2)c2nc3ccccc3nc12,test_scaffolds
CC(c1cccs1)N(C)C(=O)COc1ccc(C#N)cc1,test_scaffolds
CCOC(=O)c1ccoc1Cn1nc(-c2ccc(F)cc2)oc1=O,test_scaffolds
O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)c1ccc2c(c1)CCC2,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)c1,test_scaffolds
Cc1cccc(N2CCN(C(=O)CCn3c(C)csc3=O)CC2)c1,test_scaffolds
Cc1cc(O)nc(SC2C(=O)C3CCC2(C)C3(C)C)n1,test_scaffolds
Cc1cc(O)nc(-n2[nH]c(=O)c3cccnc3c2=O)n1,test_scaffolds
CC1CN(CC(O)COc2ccccc2F)CC(C)O1,test_scaffolds
Cc1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1,test_scaffolds
Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1,test_scaffolds
Cc1ccc(NC(=O)N2CCN(c3ncccn3)CC2)cc1,test_scaffolds
O=C(CSc1nnnn1C1CCCCC1)c1ccc2c(c1)OCO2,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)OC(C(=O)NC1CC1)c1ccccc1,test_scaffolds
Cc1cc(C(=O)NC2CCSc3ccc(Cl)cc32)c(C)o1,test_scaffolds
O=C(NC1CCSc2ccc(Cl)cc21)c1ccoc1,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1cc(F)cc(F)c1,test_scaffolds
O=C1COc2ccc(C(=O)Nc3cc(F)cc(F)c3)cc2N1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1cc(F)cc(F)c1,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)c1cnc2sccn2c1=O,test_scaffolds
Cc1ccc(S(=O)(=O)NC(=O)OCc2ccc(F)cc2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(=O)n2cnc3c(=O)[nH]c(=O)[nH]c32)cc1,test_scaffolds
COc1ccc(Nc2cc(C)oc(=O)c2C(C)=O)cc1,test_scaffolds
Cc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1,test_scaffolds
Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1C,test_scaffolds
Cc1ccc(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cc1C,test_scaffolds
CC(=O)Oc1cccc(-c2csc(C(C#N)C#N)n2)c1,test_scaffolds
CNC(=O)C(C)Oc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(NC(=O)Nc1ccccc1)C(O)c1ccccc1,test_scaffolds
Cc1noc(N)c1C(=O)OC(C)C(=O)NCc1ccccc1Cl,test_scaffolds
O=C(Cn1cnc2ccsc2c1=O)NC1CCCCC1,test_scaffolds
CN(C(=O)Cn1cnc2ccsc2c1=O)C1CCCCC1,test_scaffolds
O=C1CN(C(=O)Cn2cnc3ccsc3c2=O)c2ccccc2N1,test_scaffolds
CCOc1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1OCC,test_scaffolds
Cc1ccccc1NC(=O)C(C)N1CC(C)OC(C)C1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CN2CC(C)OC(C)C2)c1,test_scaffolds
CSc1cccc(NC(=O)CN2CC(C)OC(C)C2)c1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)CC(C)O1,test_scaffolds
CC1CN(Cc2nc(-c3cccc(Cl)c3)no2)CC(C)O1,test_scaffolds
CC1CN(Cc2nc(-c3ccccc3Cl)no2)CC(C)O1,test_scaffolds
Clc1ccccc1-c1noc(CN2CCOCC2)n1,test_scaffolds
Brc1cccc(-c2noc(CN3CCOCC3)n2)c1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)N2CCCc3ccccc32)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)NCc2cccs2)CC1,test_scaffolds
CC(=O)N1CCN(Cc2nnc(-c3cccc(C)c3)o2)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccccc2C#N)CC1,test_scaffolds
N#Cc1cccc(CN2CCN(C(=O)c3ccco3)CC2)c1,test_scaffolds
CN(C)c1nc(N)nc(Cn2ncc(Cl)c(Cl)c2=O)n1,test_scaffolds
Cc1ccc2c(c1)CCCN2CC(=O)N1CC(C)OC(C)C1,test_scaffolds
CN(C)c1nc(N)nc(COn2nnc3ccc(Cl)cc32)n1,test_scaffolds
Cc1ccc(NC(=O)n2cccn2)cc1NC(=O)n1cccn1,test_scaffolds
Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1,test_scaffolds
Cc1ccccc1N1CC(C(=O)Nc2ccccc2Cl)CC1=O,test_scaffolds
Cc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)c1cc(-n2cnnc2)ccc1Cl,test_scaffolds
CC(=O)OC1CC(OC(C)=O)C(n2cc(C)c(=O)[nH]c2=O)O1,test_scaffolds
Cn1c(SCC(=O)NCC2CCCO2)nnc1-c1ccncc1,test_scaffolds
CC(Sc1nnnn1C1CCCC1)C(=O)NCCC1=CCCCC1,test_scaffolds
CC(Sc1nnnn1C1CCCC1)C(=O)NC1CCCCC1C,test_scaffolds
CC(Sc1nnnn1C1CCCC1)C(=O)NC1(C#N)CCCCC1,test_scaffolds
CC(Sc1nnnn1C1CCCC1)C(=O)NC(C)(C)C,test_scaffolds
O=C(NC1CC1)C(Sc1nnnn1C1CC1)c1ccccc1,test_scaffolds
N#Cc1ccccc1CN1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
N#Cc1cccc(CN2CCN(C(=O)C3CCCO3)CC2)c1,test_scaffolds
CN(Cc1ccco1)Cc1nc(-c2ccccc2Cl)no1,test_scaffolds
CN(Cc1ccc2c(c1)OCCO2)CC(O)c1ccccc1,test_scaffolds
CCCC(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12,test_scaffolds
O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCC(O)CC1,test_scaffolds
Cn1c(=CC(=O)C(C)(C)C)sc(=Cc2cccs2)c1=O,test_scaffolds
CC(C)C(=O)N1CCN(Cc2nnc(-c3ccccc3Cl)o2)CC1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2ccccc2C#N)CC1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1,test_scaffolds
N#CCOC(=O)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
CC(OC(=O)c1cn(Cc2ccccc2)c2ccccc12)C(N)=O,test_scaffolds
O=C(CSc1nnnn1CC1CCCO1)c1ccc(F)c(F)c1,test_scaffolds
Cc1ccoc1C(=O)OCC(=O)NCc1ccco1,test_scaffolds
Cc1ccoc1C(=O)OCc1cc(=O)n2ccsc2n1,test_scaffolds
Cc1ccoc1C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1,test_scaffolds
CCN1CC(CN(C)Cc2cccc(C#N)c2)Oc2ccccc21,test_scaffolds
CCOCCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCCO,test_scaffolds
NC(=O)c1ccc(-c2nccc(-c3ccc(Cl)cc3)n2)cc1,test_scaffolds
NC(=O)c1ccc(-c2nccc(-c3ccc(F)cc3)n2)cc1,test_scaffolds
COc1ccc(F)cc1CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
COc1ccc(-c2csc(C=Cc3cccnc3)n2)cc1,test_scaffolds
CCCn1nnnc1CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
CS(=O)(=O)N1CCN(CC(=O)NCc2cccs2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccccc2C#N)CC1,test_scaffolds
O=S(=O)(CCN1CCc2ccccc2C1)c1ccccc1,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)CN2CC(C)OC(C)C2)c1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(C(F)(F)F)cc2)CC(C)O1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2Br)CC(C)O1,test_scaffolds
N#Cc1ccc(C(=O)OCCCc2ccncc2)cc1,test_scaffolds
Cc1cccc2c(=O)n(CCC(=O)Nc3sccc3C#N)cnc12,test_scaffolds
Cc1nc(C)c(CCC(=O)Nc2cccc3c2CCCC3)c(=O)[nH]1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)cc1C,test_scaffolds
CC(C)CC(=O)N1c2ccccc2NC(=O)CC1C,test_scaffolds
Cc1ccc(CNC(=O)c2ccc3nccnc3c2)cc1,test_scaffolds
Nc1c(O)nc2ccc(Br)cn2c1=O,test_scaffolds
NC(=O)c1ccccc1C(=O)Nc1nnc(S(N)(=O)=O)s1,test_scaffolds
O=S(=O)(NCc1ccccc1F)Oc1ccccc1O,test_scaffolds
Nc1ccccc1CNS(=O)(=O)Oc1ccccc1O,test_scaffolds
N#CCCN(C(=O)Nc1ccccc1F)C1CCCCC1,test_scaffolds
Cc1csc(C(C#N)C(=O)CSc2nnnn2C(C)C)n1,test_scaffolds
Cc1ccc(CNC(=O)C(C)Sc2nnnn2C(C)C)cc1,test_scaffolds
CCc1ccc(C(C)NC(=O)CSc2nnnn2CC)cc1,test_scaffolds
CCn1nnnc1SC(C)C(=O)NCc1ccc(Cl)cc1,test_scaffolds
CCn1nnnc1SC(C)C(=O)NCc1ccccc1Cl,test_scaffolds
O=C(NCc1ccccc1)c1ccccc1OCC1CCCO1,test_scaffolds
Cc1ccccc1NC(=O)CCn1cnc2ccccc2c1=O,test_scaffolds
Cc1nc(C)c(CCC(=O)Nc2cccc3ccccc23)c(=O)[nH]1,test_scaffolds
NC(=O)c1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1,test_scaffolds
Cc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)c(Cl)c1,test_scaffolds
Cc1cc(F)ccc1NC(=O)CCn1cnc2ccccc2c1=O,test_scaffolds
N#Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
Cc1cccc2c(=O)n(CCC(=O)Nc3cc(F)ccc3F)cnc12,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(Cl)cc1F,test_scaffolds
COc1ccc(C)cc1NC(=O)CCn1cnc2ccccc2c1=O,test_scaffolds
CCc1nc2ccccc2n1CC(=O)NC1CCc2ccccc21,test_scaffolds
Cc1ccccc1OCC(O)CN1CC(C)OC(C)C1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccccc2CC)CC1,test_scaffolds
CCOC(=O)C1CCCN(CC(=O)c2[nH]c(C)c(C(C)=O)c2C)C1,test_scaffolds
Cn1nnnc1SCCC(=O)Nc1sc2c(c1C#N)CCCC2,test_scaffolds
COc1ccccc1-n1nnnc1SCc1cccc(C#N)c1,test_scaffolds
N#CCCN(C(=O)NC1CCCCC1)c1ccccc1,test_scaffolds
CC(=O)c1cccc(OCCCN2CC(C)OC(C)C2)c1,test_scaffolds
COc1cc(C(C)=O)ccc1OCCCN1CC(C)OC(C)C1,test_scaffolds
CCC(=O)c1ccc(OCCCN2CC(C)OC(C)C2)cc1,test_scaffolds
CCC(=O)c1ccccc1OCCCN1CC(C)OC(C)C1,test_scaffolds
Cc1cc(OC(C)C(=O)N2CCC(C(N)=O)CC2)ccc1Cl,test_scaffolds
COc1cccc(C(=O)NCCc2cccs2)c1,test_scaffolds
CC1CN(CCCOc2ccccc2C#N)CC(C)O1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CC1CN(CCCOc2ccc(C#N)cc2)CC(C)O1,test_scaffolds
CC(=O)c1ccccc1OCCCN1CC(C)OC(C)C1,test_scaffolds
O=C(CSc1cnc2ccccc2n1)Nc1ccccc1,test_scaffolds
CC(=O)c1ccc(OCCCN2CC(C)OC(C)C2)cc1,test_scaffolds
Nc1c(Cl)cc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1Cl,test_scaffolds
COc1cc(C)ccc1OCCSc1nc(N)cc(=O)[nH]1,test_scaffolds
Nc1cc(=O)[nH]c(SCCOc2ccc(F)cc2)n1,test_scaffolds
Cc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1cccnc1,test_scaffolds
O=C(Nc1ccccc1)n1c2ccccc2c(=O)c2ccccc21,test_scaffolds
CCc1ccccc1OCCSc1nc(N)cc(=O)[nH]1,test_scaffolds
Cc1ccc(OCCSc2nc(N)cc(=O)[nH]2)c(Cl)c1,test_scaffolds
CCc1ccc(OCCSc2nc(N)cc(=O)[nH]2)cc1,test_scaffolds
Cc1ccc(Cl)c(OCCSc2nc(N)cc(=O)[nH]2)c1,test_scaffolds
Nc1cc(=O)[nH]c(SCCOc2ccc(Br)cc2)n1,test_scaffolds
O=C(NCCc1nc2ccccc2[nH]1)c1ccc2c(c1)OCCCO2,test_scaffolds
O=C(Nn1cnc2ccccc21)c1cc2ccccc2oc1=O,test_scaffolds
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nn1cnc2ccccc21,test_scaffolds
O=C(CNC(=O)c1ccccc1)NCCc1nnc2ccccn12,test_scaffolds
OCCN(CCO)c1nc(-c2ccccc2)cs1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1cc(F)ccc1F,test_scaffolds
Cc1csc(=O)n1CCC(=O)N1CCN(c2ccccc2)CC1,test_scaffolds
Cc1csc(=O)n1CCC(=O)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccc(CC#N)cc1,test_scaffolds
Cc1ccccc1C(=O)NCCC(=O)Nc1cccnc1,test_scaffolds
Cc1ccccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
COc1cccc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1,test_scaffolds
COc1cccc(NC(=O)CNC(=O)COc2ccccc2)c1,test_scaffolds
Cc1ccc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1C,test_scaffolds
O=c1[nH]c2ccccc2nc1CSc1cccc2cccnc12,test_scaffolds
O=C(c1ccc(F)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,test_scaffolds
O=C(NCCOc1ccc(F)cc1)c1cc2ccccc2oc1=O,test_scaffolds
Nc1cc(=O)[nH]c(SCCOc2ccccc2F)n1,test_scaffolds
Cc1cccc(OCCSc2nc(N)cc(=O)[nH]2)c1C,test_scaffolds
CCc1cccc(OCCSc2nc(N)cc(=O)[nH]2)c1,test_scaffolds
C=CCc1ccccc1OCCSc1nc(N)cc(=O)[nH]1,test_scaffolds
CC(C)Oc1ccc(OCCSc2nc(N)cc(=O)[nH]2)cc1,test_scaffolds
Cc1cc(N2CCCC2)n2nc(-c3cccnc3)nc2n1,test_scaffolds
Nc1cc(=O)[nH]c(SCCOc2cccc(C(F)(F)F)c2)n1,test_scaffolds
Nc1cc(=O)[nH]c(SCCOc2cccc(Br)c2)n1,test_scaffolds
O=C(CCOc1ccc(F)cc1)Nc1ccccc1,test_scaffolds
Brc1cnn(Cc2nc(-c3ccccc3)no2)c1,test_scaffolds
NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1,test_scaffolds
Cc1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
CNC(=O)COC(=O)c1occc1-c1ccccc1,test_scaffolds
CC(OC(=O)c1occc1-c1ccccc1)C(N)=O,test_scaffolds
CN(C)C(=O)C(OC(=O)c1occc1-c1ccccc1)c1ccccc1,test_scaffolds
CC(OC(=O)c1occc1-c1ccccc1)C(=O)NC(C)(C)C,test_scaffolds
O=C(CSc1nc2ccccc2o1)NCCCO,test_scaffolds
c1ccc2c(c1)ncn2CCOCCn1cnc2ccccc21,test_scaffolds
Cc1cccc(NC(=O)CN2CC(C)OC(C)C2)c1C,test_scaffolds
Cc1cc(C)cc(NC(=O)CN2CC(C)OC(C)C2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
CC1CN(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)CC(C)O1,test_scaffolds
CNc1snc(C)c1C(=O)OCC(=O)c1c(C)cc(C)cc1C,test_scaffolds
CC12CC3CC(C)(C1)CC(C(=O)NCCCN1CCOCC1)(C3)C2,test_scaffolds
CC12CC3CC(C)(C1)CC(C(=O)Nc1sccc1C(N)=O)(C3)C2,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCC(C(N)=O)CC2)cc1,test_scaffolds
CCCN1C(=O)C2(OCCCO2)c2cc(C)ccc21,test_scaffolds
C=CCn1c(Oc2ccccc2OC)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
CNc1snc(C)c1C(=O)OC(C)C(=O)c1ccc(C)c(C)c1,test_scaffolds
CN(Cc1nc2ccccc2c(=O)[nH]1)Cc1ncc(-c2ccccc2)o1,test_scaffolds
Cc1ccoc1C(=O)OCc1ccc(C(N)=O)cc1,test_scaffolds
COc1ccc(C(=O)OCC(=O)Nc2nc(C)cs2)cn1,test_scaffolds
CC(C)CNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(C)NC(=O)C(C)Oc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CN(C)C(=O)c1cc2c(ccc3ccccc32)oc1=O,test_scaffolds
C=CCn1c(Oc2ccc(F)cc2F)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
Cc1nc(C)c(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)s1,test_scaffolds
CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC,test_scaffolds
Cc1ccc(CS(=O)(=O)N2CCC(C)CC2)cc1,test_scaffolds
O=S(=O)(Cc1ccccc1F)NCc1ccncc1,test_scaffolds
Cc1cccc(CS(=O)(=O)N2CCC(C)CC2)c1,test_scaffolds
O=S(=O)(Cc1ccc(Br)cc1)NCc1ccncc1,test_scaffolds
CC1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1,test_scaffolds
Cc1cccc(CS(=O)(=O)NCc2cccnc2)c1,test_scaffolds
Cc1ccccc1CS(=O)(=O)NCc1ccncc1,test_scaffolds
O=S(=O)(Cc1ccc(F)cc1)NCc1ccncc1,test_scaffolds
O=S(=O)(Cc1ccc(Br)cc1)NCc1cccnc1,test_scaffolds
Cc1ccc2c(=O)nc(C)n(-c3ccccc3)c2n1,test_scaffolds
O=C(NC1CC1)c1nc(Cn2c(C(F)F)nc3ccccc32)no1,test_scaffolds
O=S(=O)(Cc1cccc(Cl)c1)NCc1cccnc1,test_scaffolds
CCc1ccc(-n2nnc(C(=O)Nc3nnc(CC)s3)c2C)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)cc1,test_scaffolds
Cc1ccccc1CS(=O)(=O)NCc1cccnc1,test_scaffolds
Cc1ccc(CS(=O)(=O)NCc2cccnc2)cc1,test_scaffolds
CC1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1,test_scaffolds
Cc1cccc(CS(=O)(=O)NCc2ccncc2)c1,test_scaffolds
CC1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1,test_scaffolds
CCn1nnnc1NCc1ccc(OCc2ccc(C)cc2)cc1,test_scaffolds
O=S(=O)(Cc1cccc(Cl)c1)NCc1ccncc1,test_scaffolds
O=S(=O)(Cc1ccccc1F)NCc1cccnc1,test_scaffolds
O=S(=O)(Cc1ccc(F)cc1)N1CCCCC1,test_scaffolds
Cc1ccc(CS(=O)(=O)NCc2ccncc2)cc1,test_scaffolds
O=S(=O)(Cc1ccc(Br)cc1)N1CCCCC1,test_scaffolds
Cc1ccccc1CS(=O)(=O)N1CCCCC1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CC(C)n1cncn1,test_scaffolds
CC1CCN(S(=O)(=O)Cc2ccccc2F)CC1,test_scaffolds
Cc1ccccc1CS(=O)(=O)N1CCC(C)CC1,test_scaffolds
Cc1nc(C)n(C(C)CC(=O)Nc2ccc(Br)cc2)n1,test_scaffolds
O=S(=O)(Cc1ccc(Cl)cc1Cl)N1CCCCC1,test_scaffolds
Cc1cc(=O)[nH]c(=O)n1-c1ccc(Oc2ccccc2)cc1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CC(C)n1nc(C)nc1C,test_scaffolds
O=S(=O)(Cc1c(F)cccc1Cl)NCc1cccnc1,test_scaffolds
O=S(=O)(Cc1c(F)cccc1Cl)N1CCCCC1,test_scaffolds
O=S(=O)(Cc1c(F)cccc1Cl)NCc1ccncc1,test_scaffolds
O=S(=O)(Cc1ccccc1F)N1CCCCC1,test_scaffolds
O=S(=O)(Cc1cccc(Cl)c1)N1CCCCC1,test_scaffolds
COc1cc(S(=O)(=O)N2CCCC2)c(C)cc1Br,test_scaffolds
O=S(=O)(Cc1ccc(F)cc1)NCc1cccnc1,test_scaffolds
O=S(=O)(Cc1ccc(Cl)cc1Cl)NCc1cccnc1,test_scaffolds
CC1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1,test_scaffolds
O=S(=O)(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1,test_scaffolds
O=C(C1CCCO1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1,test_scaffolds
CCCC(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
CCCCC(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
CCc1cc(C(=O)N2CCN(c3ncccn3)CC2)cs1,test_scaffolds
CC1CCN(C(=O)COc2ccccc2Br)CC1,test_scaffolds
COC(=O)Nc1nc(-c2cccc(Cl)c2)c(C)s1,test_scaffolds
CCc1ccc(C(=O)N2CC(C)OC(C)C2)s1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)C(C)(C)C)CC2)cc1,test_scaffolds
CCc1ccc(OCC(=O)N2CCC3(CC2)OCCO3)cc1,test_scaffolds
Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1C,test_scaffolds
O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1,test_scaffolds
COC(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
CC1CC1C(=O)OCc1nc(N)nc(Nc2ccc(F)cc2)n1,test_scaffolds
O=c1cc(CSc2ccccn2)nc2ccccn12,test_scaffolds
Cc1ccc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1,test_scaffolds
Cc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2F)cc1,test_scaffolds
COc1ccc(NC(=O)CCOc2ccccc2F)cc1,test_scaffolds
CCOc1ccc(CC(=O)NCc2cccc(OC)c2)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)s1,test_scaffolds
O=C(c1cccc(Cl)c1)N1CCN(CCc2ccccc2)CC1,test_scaffolds
COC(=O)N1CCN(Cc2c(Cl)cccc2Cl)CC1,test_scaffolds
O=C(COc1cccc(Cl)c1Cl)N1CCC2(CC1)OCCO2,test_scaffolds
CCN1CCN(C(=O)c2csc3ccccc23)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)o1,test_scaffolds
Cc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)o1,test_scaffolds
CCC(=O)N1CCN(Cc2c(Cl)cccc2Cl)CC1,test_scaffolds
CCc1sc(NC(=O)OC)nc1-c1ccccc1,test_scaffolds
CCCC(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
Cc1scc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1C,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)c3ccc(C)o3)CC2)cc1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)o1,test_scaffolds
CCCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1nc(NC(=O)c2ccc3ccccc3c2)sc1C(=O)N(C)C,test_scaffolds
Cc1ccc(C(=O)Nc2cc(C(C)(C)C)on2)s1,test_scaffolds
Cc1ccc(Cl)c(OCC(=O)N2CCC3(CC2)OCCO3)c1,test_scaffolds
CCN1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1,test_scaffolds
COC(=O)CNC(=O)c1cc(C)c(-c2ccccc2)s1,test_scaffolds
CCOc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1,test_scaffolds
CN1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1,test_scaffolds
Cc1ccccc1N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
O=C(c1ccccc1F)N1CCN(CCc2ccccc2)CC1,test_scaffolds
O=C(c1cccc(F)c1)N1CCN(CCc2ccccc2)CC1,test_scaffolds
Cc1scc(C(=O)N2CCN(CC=Cc3ccccc3)CC2)c1C,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)o1,test_scaffolds
CCCCC(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
O=C(c1c(F)cccc1F)N1CCN(CCc2ccccc2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)no1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)o1,test_scaffolds
O=C(Nc1nnc(CC2CCCC2)s1)c1ccco1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)CC(C)(C)C)CC2)cc1,test_scaffolds
Cc1ccc(-c2c(C(=O)NCc3cccnc3)csc2C)cc1,test_scaffolds
CCC(CC)C(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
O=C(Nc1ccon1)c1cc(Br)cs1,test_scaffolds
CCCCC(=O)N1CCN(Cc2ccc(C)cc2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
COC(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
CCc1c(C(=O)N2CCN(c3ncccn3)CC2)csc1C,test_scaffolds
CCCc1cc(C(=O)N2CCN(c3ncccn3)CC2)cs1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)no1,test_scaffolds
CCc1ccc(-c2nc(NC(C)=O)sc2C)cc1,test_scaffolds
CCC(Oc1ccc(C)cc1)C(=O)N1CCC2(CC1)OCCO2,test_scaffolds
COc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1,test_scaffolds
CCCc1sc(C(=O)Nc2ccon2)cc1Br,test_scaffolds
Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)N2CCN(CCc3ccccc3)CC2)c1,test_scaffolds
Cc1cccc(C(=O)N2CCN(CCc3ccccc3)CC2)c1,test_scaffolds
O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1,test_scaffolds
CCc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)s1,test_scaffolds
Cc1scc(C(=O)N2CCN(c3ncccn3)CC2)c1C,test_scaffolds
COc1cccc(C(=O)N2CCN(CCc3ccccc3)CC2)c1,test_scaffolds
Cc1scc(C(=O)NCc2cccnc2)c1-c1ccccc1,test_scaffolds
CCCC(=O)N1CCN(Cc2ccc(C)cc2)CC1,test_scaffolds
CC(=O)Nc1nc(-c2ccc(C)c(C)c2)c(C)s1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)c3cc(C)on3)CC2)cc1,test_scaffolds
O=C(c1ccccc1Cl)N1CCN(CCc2ccccc2)CC1,test_scaffolds
CCc1cc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)cs1,test_scaffolds
CC1CCN(C(=O)COc2ccc(F)cc2F)CC1,test_scaffolds
CCCc1sc(C(=O)Nc2nncs2)cc1Br,test_scaffolds
CC12CCC3=C(CCc4cc(O)ccc43)C1=CCC2=O,test_scaffolds
CN(CC(=O)Nc1cccc(O)c1)S(=O)(=O)c1ccccc1,test_scaffolds
O=S(=O)(c1c(N2CCCC2)ccc2nonc12)N1CCCC1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccccc2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C)ccc2O)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(O)c2)cc1,test_scaffolds
CN(CC(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)N(C)c2ccccc2)cc1,test_scaffolds
CN(C(=O)CN(C)S(=O)(=O)c1ccccc1)c1ccccc1,test_scaffolds
CC1CC(=O)n2c(sc(=Cc3ccc4c(c3)OCO4)c2=O)=N1,test_scaffolds
CCC(C)NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1cc(N2CCN(Cc3ccccc3)CC2)c2nncn2n1,test_scaffolds
COc1ccc(OCC=CCN2CCOCC2)cc1,test_scaffolds
COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
COc1cccc(OCC=CCN2CCOCC2)c1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccccc2O)c1,test_scaffolds
CC(=O)Nc1ncc(S(=O)(=O)N2CCC(C)CC2)s1,test_scaffolds
Cc1cccc(C)c1OCC=CCN1CCOCC1,test_scaffolds
Cc1cc(C)cc(OCC=CCN2CCOCC2)c1,test_scaffolds
COc1ccccc1OCC=CCN1CCOCC1,test_scaffolds
Cc1cc(N2CCN(Cc3ccc(Cl)cc3)CC2)c2nncn2n1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N(C)CC(=O)Nc2cccc(O)c2)c1,test_scaffolds
Clc1ccc(OCC=CCN2CCOCC2)cc1,test_scaffolds
CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCCCC2)s1,test_scaffolds
CC(=O)Nc1ncc(S(=O)(=O)N2CCCC(C)C2)s1,test_scaffolds
COc1ccc(OCC(N)=O)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCc1ccc(OCC=CCN2CCOCC2)cc1,test_scaffolds
Cc1cc(C)n(CC(C)NC(=O)c2ccccc2Cl)n1,test_scaffolds
CC(=O)Nc1ncc(S(=O)(=O)N2CCCCC2C)s1,test_scaffolds
CCOC(=O)C1CCN(C(=O)C(C)Oc2ccccc2OC)CC1,test_scaffolds
CCCN(C)S(=O)(=O)c1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCCC(C)C2)s1,test_scaffolds
CCC1CCCCN1S(=O)(=O)c1cnc(NC(C)=O)s1,test_scaffolds
Cc1ccc(OCC=CCN2CCOCC2)cc1C,test_scaffolds
O=C(NCCO)c1nnn(-c2ccc(Cl)cc2)c1-c1ccco1,test_scaffolds
CC(=O)Nc1nc(C)c(S(=O)(=O)N2CCC(C)CC2)s1,test_scaffolds
CCOc1ccccc1OCC=CCN1CCOCC1,test_scaffolds
CSc1nsc(SCC(=O)N(C)c2ccccc2)n1,test_scaffolds
Cc1nc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,test_scaffolds
Cc1cccc(OCC=CCN2CCOCC2)c1C,test_scaffolds
Cc1cc(N2CCN(Cc3ccccc3Cl)CC2)c2nncn2n1,test_scaffolds
COc1ccc(S(=O)(=O)N2c3ccccc3CC2C)cc1C(N)=O,test_scaffolds
Cc1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
Fc1ccc(OCC=CCN2CCOCC2)cc1,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1C,test_scaffolds
CNC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CSc1cccc(NC(=O)c2cnc3scc(C)n3c2=O)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)c1cnc2sc(C)c(C)n2c1=O,test_scaffolds
Cc1ccc(N(Cc2ccco2)S(C)(=O)=O)cc1,test_scaffolds
Cn1c(=O)n(C)c2cc(NC(=O)Cc3ccc(F)cc3)ccc21,test_scaffolds
CC(C)c1ccc(-n2nnc(C(=O)NCc3ccco3)c2N)cc1,test_scaffolds
CSc1ccccc1NC(=O)c1cnc2sc(C)c(C)n2c1=O,test_scaffolds
CCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OC,test_scaffolds
Cc1sc2ncc(C(=O)Nc3ccc(F)cc3)c(=O)n2c1C,test_scaffolds
CCc1ccccc1NC(=O)c1cnc2sc(C)c(C)n2c1=O,test_scaffolds
CCCc1nn2c(N)c(C#N)cnc2c1-c1ccc(F)cc1,test_scaffolds
CCCOc1ccc(Br)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CC(=O)c1ccc(NC(=O)C(C)Cn2nc(C)nc2C)cc1,test_scaffolds
Cc1ccnc(NS(=O)(=O)c2csc(C(N)=O)c2)c1,test_scaffolds
Cc1sc2ncc(C(=O)Nc3c(F)cccc3F)c(=O)n2c1C,test_scaffolds
O=S(=O)(Cc1c(Cl)cccc1Cl)NCc1cccnc1,test_scaffolds
CCCNC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCc1cccc(CC)c1NC(=O)c1cnc2scc(C)n2c1=O,test_scaffolds
Cc1sc2ncc(C(=O)Nc3cccc(Cl)c3C)c(=O)n2c1C,test_scaffolds
O=C(NC1CCCCC1)c1nnn(-c2ccccc2)c1C1CC1,test_scaffolds
O=C(Nc1c(F)cccc1F)c1cnc2sccn2c1=O,test_scaffolds
CCC1CCCCN1C(=O)CCNS(=O)(=O)c1ccccc1,test_scaffolds
CCC1CCCCN1S(=O)(=O)c1c(C)nc2sccn2c1=O,test_scaffolds
CCCNC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
CCCNC(=O)Cc1c(C)nc2ccccc2c1C,test_scaffolds
CCCNC(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,test_scaffolds
CCc1cccc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1,test_scaffolds
CCc1cccc(NC(=O)CC2Sc3ccccc3NC2=O)c1,test_scaffolds
O=C(NCCc1ccc(F)cc1)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
O=C(CNC(=O)NCc1ccccc1)NCCc1ccc(F)cc1,test_scaffolds
O=C(Nc1nccs1)c1ccc2ccccc2c1O,test_scaffolds
O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)Nc1nccs1,test_scaffolds
CC1CCCN(C(=O)C(C)Oc2ccc(C#N)cc2)C1,test_scaffolds
CC1CCCN(C(=O)c2cncn2-c2ccccc2)C1,test_scaffolds
CC1CCCN(C(=O)c2cncn2-c2ccc(F)cc2)C1,test_scaffolds
CC1CCCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)C1,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)N1CCCC(C)C1,test_scaffolds
Cc1nc(-c2ccccn2)sc1C(=O)N1CCCC(C)C1,test_scaffolds
CC1CCCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)C1,test_scaffolds
O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)N1CCOCC1,test_scaffolds
Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCOCC1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCOc2ccccc2F)c1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cccc(NC(C)=O)c1,test_scaffolds
Cc1cccc(N2CCN(C(=O)CN3CCCCCC3=O)CC2)c1C,test_scaffolds
CCOc1ccc(CC(=O)NCc2ccc(C)cc2)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(C)cc2)c1C,test_scaffolds
NC(=O)c1cc(S(=O)(=O)Nc2ccccn2)cs1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)c1cnc2sc(C)c(C)n2c1=O,test_scaffolds
O=C(NCCCN1CCOCC1)c1cc(F)ccc1F,test_scaffolds
CNC(=O)c1cc(S(=O)(=O)Nc2ccccn2)cs1,test_scaffolds
O=S(=O)(Cc1c(Cl)cccc1Cl)NCc1ccncc1,test_scaffolds
Cc1ccc(-c2ccc(Nc3ccccc3)nn2)cc1S(N)(=O)=O,test_scaffolds
CC(C)c1c(C(=O)NCc2ccco2)nnn1-c1ccccc1,test_scaffolds
Cc1cccc(NC(=O)c2cnc3sc(C)c(C)n3c2=O)c1C,test_scaffolds
Cc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1F,test_scaffolds
O=C(NCCCN1CCOCC1)c1cnc2sccn2c1=O,test_scaffolds
CC(C)c1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1,test_scaffolds
Cc1sc2ncc(C(=O)Nc3ccc(F)cc3F)c(=O)n2c1C,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cnc3sc(C)c(C)n3c2=O)c1,test_scaffolds
Cc1nc(-c2cccnc2)sc1C(=O)N1CCN(C)CC1,test_scaffolds
CC(Sc1ccc2ccccc2n1)C(=O)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
NC(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cn2)cs1,test_scaffolds
Cc1ccccc1NC(=O)c1cnc2sc(C)c(C)n2c1=O,test_scaffolds
COCCCNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1ccc(-n2nnc(C(=O)NCc3ccco3)c2C(C)C)cc1,test_scaffolds
Cc1sc2ncc(C(=O)Nc3ccccc3Cl)c(=O)n2c1C,test_scaffolds
COc1ccc(OC)c(-n2nnc(C(=O)NCc3ccco3)c2N)c1,test_scaffolds
CCc1nnc(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2N)s1,test_scaffolds
COc1ccc(-n2nnc(C(=O)NCc3ccco3)c2C(C)C)cc1,test_scaffolds
Cc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1Cl,test_scaffolds
CCCc1nnc(NC(=O)c2ccccc2SC(C)C)s1,test_scaffolds
Cc1sc2ncc(C(=O)Nc3cccc(F)c3)c(=O)n2c1C,test_scaffolds
Cc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1C,test_scaffolds
CN(C)S(=O)(=O)c1csc(C(=O)N2CCOCC2)c1,test_scaffolds
CC1CN(C(=O)c2cc(S(=O)(=O)N(C)C)cs2)CC(C)O1,test_scaffolds
CC(C)NC(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cn1c(SCC(=O)NC2CC2)nnc1-c1cc2ccccc2o1,test_scaffolds
CCSc1nnc(NC(=O)c2nnn(-c3ccccc3)c2N)s1,test_scaffolds
Cc1cc(C)c(NC(=O)c2cnc3sc(C)c(C)n3c2=O)c(C)c1,test_scaffolds
CCc1ccc(NC(=O)c2cnc3sc(C)c(C)n3c2=O)cc1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(F)c(F)c1,test_scaffolds
CNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OC,test_scaffolds
CCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OC,test_scaffolds
CC(C)Sc1ccccc1C(=O)Nc1nncs1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
CC1CC(C)CN(C(=O)CCNS(=O)(=O)c2ccccc2)C1,test_scaffolds
COc1ccc(S(=O)(=O)NCCCn2ccnc2)c(C)c1C,test_scaffolds
CCc1cccc(CC)c1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)NC(C)C,test_scaffolds
CCc1nnc(NC(=O)c2nnn(-c3ccccc3)c2C(C)C)s1,test_scaffolds
COc1cc(S(=O)(=O)NCCCn2ccnc2)c(C)cc1C,test_scaffolds
Cn1c(=O)n(C)c2cc(NC(=O)Cc3ccc(Cl)cc3)ccc21,test_scaffolds
Cc1ccnc(NC(=O)c2cnc3ccc(F)cc3c2O)c1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(F)c(C(=O)Nc2nncs2)c1,test_scaffolds
O=C(NCCCN1CCOCC1)c1cc(F)cc(F)c1,test_scaffolds
Cc1cccnc1NC(=O)c1cnc2ccc(F)cc2c1O,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,test_scaffolds
Cc1sc2ncc(C(=O)Nc3ccccc3)c(=O)n2c1C,test_scaffolds
Cc1sc2ncc(C(=O)Nc3ccc(C(C)C)cc3)c(=O)n2c1C,test_scaffolds
COCCNC(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
Oc1ccc(-n2nnnc2SCc2cccc(F)c2F)cc1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)c1cnc2scc(C)n2c1=O,test_scaffolds
CCC(C)NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COc1ccc(F)cc1S(=O)(=O)N1c2ccccc2CC1C,test_scaffolds
Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)N1CCCCC1,test_scaffolds
CC(C)CNC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1cc(OCC(O)CN2CC(C)OC(C)C2)ccc1C(C)C,test_scaffolds
C=CCc1ccccc1OCC(O)CN1CC(C)OC(C)C1,test_scaffolds
CCOC(=O)N1CCN(Cc2c(Cl)cccc2Cl)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(C)cc2)CC1,test_scaffolds
O=c1cccc2n1CC1CC2CN(Cc2c(F)cccc2F)C1,test_scaffolds
O=c1cccc2n1CC1CC2CN(Cc2ccc(Cl)cc2)C1,test_scaffolds
O=c1cccc2n1CC1CC2CN(Cc2ccc(F)cc2F)C1,test_scaffolds
Cc1noc(C)c1CC(=O)OCC(=O)c1ccc(Cl)c(Cl)c1,test_scaffolds
Cn1cnnc1SCc1ccc(-n2cccn2)cc1,test_scaffolds
O=c1nc(NCCN2CCOCC2)[nH]nc1-c1ccccc1,test_scaffolds
CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3,test_scaffolds
Cc1nc2[nH]cc(Br)c2cc1Br,test_scaffolds
Brc1ccnc2[nH]cc(Br)c12,test_scaffolds
CCNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCOC(=O)Cc1csc(-c2nc3ccccc3nc2C)n1,test_scaffolds
CCOC(=O)c1sc(-c2nc3ccccc3nc2C)nc1C,test_scaffolds
Cc1noc(C)c1C(=O)OCC(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
CCOC(=O)c1csc(-c2nc3ccccc3nc2C)n1,test_scaffolds
CCn1ccc2c(OCC(=O)NC3CCCC3)cccc2c1=O,test_scaffolds
CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1,test_scaffolds
CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1,test_scaffolds
O=C(NCc1nc2ccccc2[nH]1)C1(c2ccccc2)CC1,test_scaffolds
COc1ccc(CC(=O)NCc2nc3ccccc3[nH]2)cc1F,test_scaffolds
O=C(Cc1ccc(N2CCCC2=O)cc1)NCc1nc2ccccc2[nH]1,test_scaffolds
COc1ccc(C)cc1CC(=O)NCc1nc2ccccc2[nH]1,test_scaffolds
O=C(C1CC1)N1CCN(Cc2nc(-c3ccsc3)no2)CC1,test_scaffolds
Cc1ccccc1CC(=O)NCc1nc2ccccc2[nH]1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2nc3ccccc3n2C)c1,test_scaffolds
CCC(C(=O)NCc1nc2ccccc2n1C)c1ccccc1,test_scaffolds
O=C(Cc1cccc(C(F)(F)F)c1)NCc1nc2ccccc2[nH]1,test_scaffolds
O=C(Cc1ccc(Br)cc1)NCc1nc2ccccc2[nH]1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)NCc1nc2ccccc2[nH]1,test_scaffolds
O=C(Cc1ccc(Cl)c(Cl)c1)NCc1nc2ccccc2[nH]1,test_scaffolds
CC(C)(C(=O)NCc1nc2ccccc2[nH]1)c1ccccc1,test_scaffolds
O=C(Cc1ccc(O)cc1)NCc1nc2ccccc2[nH]1,test_scaffolds
Cn1c(CNC(=O)Cc2c(F)cccc2Cl)nc2ccccc21,test_scaffolds
CCn1c(CNC(=O)Cc2ccccc2OC)nc2ccccc21,test_scaffolds
CCn1c(CNC(=O)Cc2ccc(OC)c(F)c2)nc2ccccc21,test_scaffolds
Cc1nc(NCCc2ccc(F)cc2)[nH]c(=O)c1CCO,test_scaffolds
Brc1cnc(Oc2ccccn2)nc1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(CCn2cc(N)cn2)CC1,test_scaffolds
N#Cc1cnc2c(Br)cccc2c1Cl,test_scaffolds
N#Cc1cnc2cc(Br)ccc2c1Cl,test_scaffolds
N#Cc1cnc2cc(F)c(Br)cc2c1Cl,test_scaffolds
N#Cc1cnc2ccc(Br)cc2c1Cl,test_scaffolds
N#Cc1cnc2c(Br)c(F)ccc2c1Cl,test_scaffolds
N#Cc1cnc2cc(C(F)(F)F)ccc2c1Cl,test_scaffolds
N#Cc1cnc2ccc(C(F)(F)F)cc2c1Cl,test_scaffolds
COc1ccc(C(=O)OCc2ccc(-n3cccn3)cc2)cn1,test_scaffolds
O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(=O)[nH]c1,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3ccccc3)on2)cc1,test_scaffolds
CCOc1cc(C#N)ccc1OCC(=O)Nc1cccc2cccnc12,test_scaffolds
Cc1nnc(SC(C)C(=O)Nc2ccccc2Cl)n(N)c1=O,test_scaffolds
Cc1ccc(C)c(NC(=O)C(C)Sc2nnc(C)c(=O)n2N)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)Sc2nnc(C)c(=O)n2N)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)C(C)Sc2nnc(C)c(=O)n2N)cc1,test_scaffolds
COc1ccc(NC(=O)C(C)Sc2nnc(C)c(=O)n2N)cc1,test_scaffolds
Cc1nnc(SC(C)C(=O)Nc2cccc(F)c2)n(N)c1=O,test_scaffolds
Cc1nnc(SC(C)C(=O)Nc2cc(F)ccc2F)n(N)c1=O,test_scaffolds
Cc1nnc(SC(C)C(=O)Nc2ccc(F)c(F)c2)n(N)c1=O,test_scaffolds
CCOc1ccccc1NC(=O)C(C)Sc1nnc(C)c(=O)n1N,test_scaffolds
Cc1ccc(NC(=O)C(C)Sc2nnc(C)c(=O)n2N)cc1F,test_scaffolds
Cc1nnc(SC(C)C(=O)N2CCCCCC2)n(N)c1=O,test_scaffolds
Cc1ccc(OCC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,test_scaffolds
CC1(C)Cc2cccc(OS(=O)(=O)c3ccc(C(N)=O)cc3)c2O1,test_scaffolds
CNC(=O)c1ccc(S(=O)(=O)N2CCn3cccc3C2C)cc1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2)cc1,test_scaffolds
CCOc1ccc(C2=Nn3c(C)nnc3SC2)cc1,test_scaffolds
Cc1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2,test_scaffolds
CCc1nnc2n1N=C(c1ccc(F)cc1)CS2,test_scaffolds
Cc1c(C(=O)NC2CCCC2)oc2c1C(O)CC(C)(C)C2,test_scaffolds
Cc1c(C(=O)NCCN2CCOCC2)oc2c1C(O)CC(C)(C)C2,test_scaffolds
Cc1c(C(=O)N2CCCC2)oc2c1C(O)CC(C)(C)C2,test_scaffolds
COc1ccc(NC(=O)c2oc3c(c2C)C(=O)CCC3)c(OC)c1,test_scaffolds
Cc1c(C(=O)Nc2ccc(Cl)cc2)oc2c1C(=O)CCC2,test_scaffolds
COc1ccc(NC(=O)c2oc3c(c2C)C(=O)CCC3)cc1,test_scaffolds
N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(CCO)CC1,test_scaffolds
CCC(OC(=O)c1ccc(F)cc1)C(=O)Nc1cc(C)on1,test_scaffolds
CCC(OC(=O)c1c(F)cccc1Cl)C(=O)Nc1cc(C)on1,test_scaffolds
CCC(OC(=O)c1cccc(F)c1)C(=O)Nc1cc(C)on1,test_scaffolds
CCOc1ncccc1C(=O)OCc1ccc(C(N)=O)cc1,test_scaffolds
NC(=O)c1ccc(COC(=O)c2cncc(Br)c2)cc1,test_scaffolds
O=C(c1cc(-c2ccccc2O)n[nH]1)N1CCOCC1,test_scaffolds
Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3cc(C)on3)c(=O)n2c1,test_scaffolds
CCC(OC(=O)c1ccc(F)cc1Cl)C(=O)Nc1cc(C)on1,test_scaffolds
Cc1sc2nc3[nH]nc(Nc4ccccc4)n3c(=O)c2c1C,test_scaffolds
CCC(OC(=O)c1cccc(NC(C)=O)c1)C(=O)Nc1cc(C)on1,test_scaffolds
c1nc(NCc2ccc3c(c2)OCCO3)c2nc[nH]c2n1,test_scaffolds
O=C(c1cccs1)C1CC1c1ccc2c(c1)OCCO2,test_scaffolds
O=c1cc(-c2c(O)ccc3ccccc23)nc2n1CCCCC2,test_scaffolds
CC(C)(C)c1nnc(Nc2ccc3c(c2)OCO3)[nH]c1=O,test_scaffolds
CCC1c2ccsc2CCN1C(=O)COc1ccccc1C#N,test_scaffolds
Cc1ccc2cccc(NC(=O)OC(C)(C)C)c2n1,test_scaffolds
CC(=O)N1CCN(C(=O)C23CC4CCC(CC(C4)C2)C3)CC1,test_scaffolds
CCOc1ccc(C)cc1S(=O)(=O)N1CCN=C1c1ccccc1,test_scaffolds
CCn1c(C)cc(NCc2ccc3c(c2)OCO3)cc1=O,test_scaffolds
Cc1cc(NCc2ccc3c(c2)OCO3)cc(=O)n1C,test_scaffolds
Cc1cc(NCc2ccc3c(c2)OCO3)cc(=O)n1CC1CCCO1,test_scaffolds
Cc1cc(NCc2cccnc2)cc(=O)n1Cc1ccccc1,test_scaffolds
Cc1cc(NCc2cccnc2)cc(=O)n1Cc1ccccn1,test_scaffolds
COc1ccccc1Cn1c(C)cc(NCc2cccnc2)cc1=O,test_scaffolds
COCCn1c(C)cc(NCc2ccncc2)cc1=O,test_scaffolds
COCCn1c(C)cc(NCc2ccc3c(c2)OCO3)cc1=O,test_scaffolds
Cc1cc(NCc2ccc3c(c2)OCO3)cc(=O)n1CCO,test_scaffolds
Cc1cc(NCc2ccncc2)cc(=O)n1CCO,test_scaffolds
Cc1cc(NC(C)c2ccccc2)cc(=O)n1CC1CCCO1,test_scaffolds
Cc1cc(O)c(C(=O)Nc2ccccc2)c(=O)n1CCc1ccccc1,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2ccc(NC(N)=O)cc2)no1,test_scaffolds
Cc1ccc(C(=O)OC(C)C(=O)N2CCN(c3ccccc3)CC2)o1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2oc3c(c2C)C(=O)CCC3)c1,test_scaffolds
O=c1nc(NCCCN2CCOCC2)[nH]nc1Cc1ccc(F)cc1,test_scaffolds
Cc1cc(NCc2ccccc2)cc(=O)n1CC1CCCO1,test_scaffolds
Cc1cc(NCc2ccco2)cc(=O)n1Cc1ccccn1,test_scaffolds
Cc1cc(NCc2ccc3c(c2)OCO3)cc(=O)[nH]1,test_scaffolds
CCC(OC(=O)c1ccc(C)cc1O)C(=O)Nc1cc(C)on1,test_scaffolds
CCC(OC(=O)c1ccc(NC(N)=O)cc1)C(=O)Nc1cc(C)on1,test_scaffolds
CCC(OC(=O)c1ccccc1SC)C(=O)Nc1cc(C)on1,test_scaffolds
CCC(OC(=O)c1ccc(CO)cc1)C(=O)Nc1cc(C)on1,test_scaffolds
CC(=O)N1CCc2cc(C(=O)C(C)Sc3ccc(F)cc3)ccc21,test_scaffolds
NC(=O)c1ccc(COc2ccc(-c3nnco3)cc2)cc1,test_scaffolds
CSc1ccc(NC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
CSc1ccc(NC(=O)c2c(C)noc2C(C)C)cc1,test_scaffolds
O=C(COc1ccccc1)NCc1cc(-c2ccccc2F)on1,test_scaffolds
O=C(COc1ccccc1F)NCc1cc(-c2ccccc2F)on1,test_scaffolds
O=C(COc1ccc(F)cc1)NCc1cc(-c2ccccc2F)on1,test_scaffolds
O=C(NCc1cc(-c2ccc3c(c2)OCO3)on1)c1cccs1,test_scaffolds
OC(COc1ccc2c(c1)CCC2)CSc1ccccn1,test_scaffolds
COc1ccc2c(N3CCc4ccccc4C3)c(C#N)cnc2c1,test_scaffolds
COc1ccc2c(NCc3ccccc3)c(C#N)cnc2c1,test_scaffolds
COc1ccc2c(NCc3ccccc3OC)c(C#N)cnc2c1,test_scaffolds
COc1ccc(CNc2c(C#N)cnc3cc(OC)ccc23)cc1,test_scaffolds
COc1ccc2c(NCc3ccc(OC)c(OC)c3)c(C#N)cnc2c1,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1CCc1nc(-c2ccncc2)no1,test_scaffolds
Cc1ccc(C)c(-c2cc(-c3nc(-c4cccnc4)no3)[nH]n2)c1,test_scaffolds
Cc1cccc(NC(=O)Cc2cc(-c3ccc(F)cc3F)on2)n1,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccc(C(C)C)cc2)cc1=O,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1=O,test_scaffolds
COC(=O)c1ccc(NC(=O)c2cc(=O)c(OC)cn2C)cc1,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccc(F)c(F)c2)cc1=O,test_scaffolds
COc1cn(C)c(C(=O)Nc2cccc(SC)c2)cc1=O,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccccc2C(N)=O)cc1=O,test_scaffolds
COc1c[nH]c(C(=O)Nc2ccc(C(C)C)cc2)cc1=O,test_scaffolds
O=C(NCc1ccccn1)c1ccc(=O)n(Cc2ccc(F)cc2)n1,test_scaffolds
Cc1cccc(NC(=O)c2ccc(=O)n(Cc3ccc(F)cc3)n2)n1,test_scaffolds
O=C(Nc1nccs1)c1ccc(=O)n(Cc2ccc(F)cc2)n1,test_scaffolds
Cc1csc(NC(=O)c2ccc(=O)n(Cc3ccc(F)cc3)n2)n1,test_scaffolds
COc1cc(C(=O)Nc2c3c(nn2C)CCC3)cc(OC)c1OC,test_scaffolds
COc1ccc(C(=O)Nc2c3c(nn2C)CCC3)cc1OC,test_scaffolds
Cn1nc2c(c1NC(=O)c1cc(Cl)ccc1Cl)CCC2,test_scaffolds
COc1cn2c(cc1=O)C(=O)N(CCNC(=O)c1ccccc1)CC2,test_scaffolds
COc1coc(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,test_scaffolds
COc1coc(C(=O)NCc2cccnc2)cc1=O,test_scaffolds
COc1coc(C(=O)NCc2cccs2)cc1=O,test_scaffolds
COc1coc(C(=O)NCCc2c[nH]c3ccccc23)cc1=O,test_scaffolds
COc1coc(C(=O)Nc2nc(CC(N)=O)cs2)cc1=O,test_scaffolds
COc1coc(C(=O)Nc2nccs2)cc1=O,test_scaffolds
COc1coc(C(=O)Nc2nc(C)cs2)cc1=O,test_scaffolds
Cc1cc(Oc2ccccc2)nc(Oc2ccc(O)nn2)n1,test_scaffolds
CCOC(=O)C1CC(C(=O)OCC)C(=O)c2ccccc2C1=O,test_scaffolds
COC1COCOC1C(OC)C1OCOCC1OC,test_scaffolds
O=C(CC1CCCC1)Nc1nnc2n1CCS2,test_scaffolds
CCC(C(=O)Nc1nccs1)n1cnc2sc(C)c(C)c2c1=O,test_scaffolds
COCCn1c(COc2cccc(OC)c2)nc2ccccc21,test_scaffolds
COc1cccc(OCc2nc3ccc(OC)cc3[nH]2)c1,test_scaffolds
COc1ccccc1OCc1nc2cc(Cl)ccc2[nH]1,test_scaffolds
O=C1CC(C(=O)Nc2ccccc2)Nc2ccccc21,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(=O)c1ccc[nH]1,test_scaffolds
Nc1nc(=O)c2nnn(C3CC(O)C(CO)O3)c2[nH]1,test_scaffolds
Nc1nc(=O)c2nnn(C3OC(CO)C(O)C3O)c2[nH]1,test_scaffolds
O=c1[nH]c(N2CCOCC2)nc2cc3ccccc3cc12,test_scaffolds
CC=C1OC(n2cnc3c(N)ncnc32)C(O)C1O,test_scaffolds
Cc1nc2cccc3nc(C(Cl)(Cl)Cl)nc(n1)-n-2-3,test_scaffolds
COc1ccc2c(c1)CCC(c1nc3ccc(C)cc3[nH]c1=O)C2=O,test_scaffolds
CC(=O)OC1C=CC2Oc3ccc(C)cc3C1(C)O2,test_scaffolds
COC(=O)c1ccccc1C(=O)Nc1nnc2n1CCCS2,test_scaffolds
COC(=O)C1CC(C(=O)OC)C(=O)c2ccccc2C1=O,test_scaffolds
COc1ccc(C(=O)Nc2nnc3n2CCCS3)c(OC)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2nnc(C3CCCC3)s2)cc1,test_scaffolds
O=c1[nH]cc(-c2ccc(C(F)(F)F)cc2)c(=O)[nH]1,test_scaffolds
O=c1[nH]cc(-c2cccc(C(F)(F)F)c2)c(=O)[nH]1,test_scaffolds
COC(=O)c1ccccc1-c1cccc(C2OCCO2)c1,test_scaffolds
N#Cc1cccc(-c2cccc(C3OCCO3)c2)c1,test_scaffolds
OCc1ccc(-c2cccc(C3OCCO3)c2)cc1,test_scaffolds
OCc1cccc(-c2cccc(C3OCCO3)c2)c1,test_scaffolds
CC(=O)c1ccc(-c2cccc(C3OCCO3)c2)cc1,test_scaffolds
CC(=O)c1cccc(-c2cccc(C3OCCO3)c2)c1,test_scaffolds
Nc1ccc(-c2cccc(C3OCCO3)c2)cc1F,test_scaffolds
COC(=O)c1cncc(-c2cccc(C3OCCO3)c2)c1,test_scaffolds
CC(=O)c1ccc(-c2cccc(C3OCCO3)c2)s1,test_scaffolds
CC(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)s1,test_scaffolds
O=C1Nc2ccc(-c3cnc4ccccc4c3)cc2C1=O,test_scaffolds
C=C1C2CCC3(CCC4C5(C)CCCC4(CN(C(C)=O)C5)C3C2)C1O,test_scaffolds
COc1nc(NC2OCC(O)C(O)C2O)cc(=O)n1C,test_scaffolds
COc1nc(NC2OC(CO)C(O)C(O)C2O)cc(=O)n1C,test_scaffolds
CSc1nc(NC2OCC(O)C(O)C2O)cc(=O)n1C,test_scaffolds
COc1nc(NC2OCC(O)C(O)C2O)c(C(C)=O)c(=O)n1C,test_scaffolds
CSc1nc(NC2OCC(O)C(O)C2O)c(C(C)=O)c(=O)n1C,test_scaffolds
COc1nc(NC2OC(CO)C(O)C(O)C2O)c(Cl)c(=O)[nH]1,test_scaffolds
COc1nc(NC2OCC(O)C(O)C2O)c(Cl)c(=O)n1C,test_scaffolds
CSc1nc(NC2OCC(O)C(O)C2O)c(Cl)c(=O)n1C,test_scaffolds
O=c1ccn2cnc3c(ncn3C3OC(CO)C(O)C3O)c2n1,test_scaffolds
O=c1ccn(C2OC(C(O)CO)C(O)C2O)c(=O)[nH]1,test_scaffolds
CSc1nc(NC2OCC(O)C(O)C2O)c(N)c(=O)[nH]1,test_scaffolds
CSc1nc(NC2OCC(O)C(O)C2O)c(N)c(=O)n1C,test_scaffolds
CSc1nc(NC2OC(CO)C(O)C(O)C2O)c(N)c(=O)n1C,test_scaffolds
O=C1CCC(S(=O)(=O)c2ccccc2)C(C=Cc2ccccc2)O1,test_scaffolds
COc1ccc(C(=O)Nc2nnc3n2CCCS3)cc1,test_scaffolds
COc1ccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,test_scaffolds
COc1ccc(Cl)cc1C(=O)Nc1nnc2n1CCCS2,test_scaffolds
O=C(CSc1ccccc1)Nc1nnc(-c2ccco2)s1,test_scaffolds
CC(=O)Nc1nc(-c2ccccc2Br)cs1,test_scaffolds
CCC(=O)Nc1nc(-c2ccccc2Br)cs1,test_scaffolds
COC(=O)CC1(C)C(O)C2OC(C)(C)OC2C1O,test_scaffolds
CC(=O)OC12CCCCCC1C1(O)C(O)CCCCC21,test_scaffolds
COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C(N)=O,test_scaffolds
CC(=O)OCC1OC(n2c(C#N)cc(=O)[nH]c2=O)CC1OC(C)=O,test_scaffolds
COc1ccc(C(=O)Nc2nnc3n2CCCS3)cc1OC,test_scaffolds
COc1cccc(C(=O)Nc2nnc3n2CCCS3)c1,test_scaffolds
COc1cccc(C(=O)Nc2nnc3n2CCCS3)c1OC,test_scaffolds
Cc1ccoc1C(=O)Nc1nc2ccccc2s1,test_scaffolds
Cc1ccc(C)c(C(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
CCc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
CCc1cccc(OCC(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
CCOc1ccc(OCC(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccccc2OC(F)F)s1,test_scaffolds
CC(=O)c1cccc(OCC(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
CC(C)c1nnc(NC(=O)COc2ccccc2C(C)C)s1,test_scaffolds
Cc1cccc(C)c1OCC(=O)Nc1nnc(C(C)C)s1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
CC(Oc1ccc(F)cc1)C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
COc1c[nH]c(C(=O)NCc2ccccn2)cc1=O,test_scaffolds
Cc1nnc(NC(=O)c2ccccc2Br)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(Br)cc2)s1,test_scaffolds
Cc1ccc(OCCNC(=O)CCc2nc3ccccc3[nH]2)cc1,test_scaffolds
Nc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)cc1)CC(=O)N2,test_scaffolds
COc1ccccc1NC(=O)Cc1csc(NC(=O)C2CC2)n1,test_scaffolds
CC(=O)c1sc(Nc2cnn(C)c2C)nc1C,test_scaffolds
CNc1snc(C)c1C(=O)OCC(=O)c1cc(C)c(C)cc1C,test_scaffolds
O=c1[nH]c2ccccc2nc1-c1c[nH]n(-c2ccccc2)c1=O,test_scaffolds
CS(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1,test_scaffolds
CS(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,test_scaffolds
CSc1cccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)c1,test_scaffolds
CSc1ccccc1C(=O)Nc1nnc2n1CCCS2,test_scaffolds
CSc1ccccc1NC(=O)Cc1csc(NC(=O)C2CC2)n1,test_scaffolds
Cc1nc2ccc(Cl)cn2c(=O)c1NC(=O)CC1CCCC1,test_scaffolds
Cc1nn(C(=O)C2CC2)c(C)c1S(=O)(=O)N1CCC(C)CC1,test_scaffolds
Cc1nn(C(=O)C2CC2)c(C)c1S(=O)(=O)N1CCCCCC1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1,test_scaffolds
COc1ccccc1N1CCN(C2CCOC2=O)CC1,test_scaffolds
O=C1OCCC1N1CCN(c2ccccc2O)CC1,test_scaffolds
Cc1cccc(N2CCN(C3CCOC3=O)CC2)c1C,test_scaffolds
Cc1ccc(Cl)cc1N1CCN(C2CCOC2=O)CC1,test_scaffolds
Nc1nc(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2[nH]1,test_scaffolds
O=C(NCCc1ccccc1)Nc1cccc(F)c1,test_scaffolds
COc1cccc(NC(=O)Nc2cn(C)nc2C)c1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)N1CCCCC1,test_scaffolds
CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC2,test_scaffolds
Cn1nc(C2CC2)c2c(C(F)F)cc(C3CC3)nc21,test_scaffolds
Cc1cc(NC(=O)CSc2ccc(N)cc2)no1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)Cc1csc(NC(=O)C2CC2)n1,test_scaffolds
Cc1cc(C)c(NC(=O)Cc2csc(NC(=O)C3CC3)n2)c(C)c1,test_scaffolds
Cc1cc(C)c(C)c(OCC(O)CN2CC(C)OC(C)C2)c1,test_scaffolds
Nc1nc2c(c(=O)[nH]1)C(c1ccc(F)cc1)CC(=O)N2,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2Cl)s1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(Cl)cc2)s1,test_scaffolds
Cc1cc2nnn(C3OC(CO)C(O)C3O)c2cc1C,test_scaffolds
C=CCc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(C)c2C(N)=O)cc1,test_scaffolds
Cc1cccc(NC(=O)Nc2cnn(C)c2C(N)=O)c1,test_scaffolds
CCn1nccc1C1C(C(N)=O)=C(C)Nc2ncnn21,test_scaffolds
Cc1cc(C)nc(NC(=O)C2(C)CC2(Cl)Cl)n1,test_scaffolds
COC(=O)C1=C(C)Nc2ncnn2C1c1ccnn1C,test_scaffolds
O=C(Nc1nncs1)c1cc(F)c(F)cc1Cl,test_scaffolds
CC1CCCN(C(=O)Nc2ccc3c(c2)OCCO3)C1,test_scaffolds
Cn1cc(NC(=O)Nc2ccccc2F)c(C(N)=O)n1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2ccc(N)cc2)no1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1,test_scaffolds
CC(=O)c1c(-c2ccccc2)c2cc(C)ccc2[nH]c1=O,test_scaffolds
Cc1nc2n(n1)C(C(=O)NCc1ccccc1)CC(=O)N2,test_scaffolds
CCc1ccc(OCn2cc(NC(=O)C3CC3)cn2)cc1,test_scaffolds
Cc1c(C(C)NS(=O)(=O)c2cccs2)cnn1C,test_scaffolds
CCc1ccccc1NC(=O)Nc1cnn(C)c1C(N)=O,test_scaffolds
Cc1cccc(NC(=O)Nc2cnn(C)c2C(N)=O)c1C,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(C)c2C(N)=O)cc1C,test_scaffolds
CCc1ccc(NC(=O)Nc2cnn(C)c2C(N)=O)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)Nc2nnc3n2CCCS3)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)c1,test_scaffolds
Cc1cc(OCC(O)CN2CC(C)OC(C)C2)ccc1Cl,test_scaffolds
COc1ccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1C,test_scaffolds
CSc1nnc(NC(=O)c2cc(=O)c3cc(C)ccc3o2)s1,test_scaffolds
Cc1nnc(NC(=O)C(C)Oc2ccccc2)s1,test_scaffolds
Cc1c(C)n(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O,test_scaffolds
CC(O)C1CCC2C3=C(NC(=O)C21C)C1(C)CCC(O)CC1CC3,test_scaffolds
CC12CCCC(C(C#N)C(N)=O)(C1)NC(=O)C2C#N,test_scaffolds
Cc1cn(C2OC(C(O)C(N)=O)C(O)C2O)c(=O)[nH]c1=O,test_scaffolds
CCn1nccc1C1C(C(=O)OC)=C(C)Nc2ncnn21,test_scaffolds
CCC(Sc1ccc(N)cc1)C(=O)Nc1cc(C)on1,test_scaffolds
Cc1nn(C)c(C)c1CNC(=O)Cc1ccc(Cl)cc1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
CCc1nc2n(n1)C(c1ccccc1)C=C(c1ccco1)N2,test_scaffolds
COc1ccc(NC(=O)NC2CCCCC2C)cc1OC,test_scaffolds
NC(=O)CSc1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
Cn1ncc(NC(=O)Nc2cccc(Cl)c2)c1C(N)=O,test_scaffolds
Nc1ccc(SCC(=O)NCCN2CCOCC2)cc1,test_scaffolds
Cc1c(NC(=O)Nc2ccccc2C(F)(F)F)cnn1C,test_scaffolds
CCc1nc2n(n1)C(C(=O)NCc1ccccc1)CC(=O)N2,test_scaffolds
Nc1ccc(SCc2cc3ccc(O)cc3oc2=O)cc1,test_scaffolds
Cc1ccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)Cc2csc(NC(=O)C3CC3)n2)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)Cc1csc(NC(=O)C2CC2)n1,test_scaffolds
COc1cc(C)ccc1NC(=O)Cc1csc(NC(=O)C2CC2)n1,test_scaffolds
OCC1OC(n2cc3ccccc3n2)C(O)C1O,test_scaffolds
O=C(CCC1COc2ccccc2O1)Nc1nncs1,test_scaffolds
Cc1nnc(NC(=O)CC(c2ccccc2)c2ccccc2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cc(=O)c3ccccc3o2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccccc2Cl)s1,test_scaffolds
Cc1nc2c(c(=O)[nH]1)C(c1cccc(Cl)c1)CC(=O)N2,test_scaffolds
Cc1cccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)c1,test_scaffolds
CCCOc1ccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1,test_scaffolds
C=CCOc1ccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1,test_scaffolds
Cc1nc2c(c(=O)[nH]1)C(c1c(F)cccc1Cl)CC(=O)N2,test_scaffolds
Cc1nc2c(c(=O)[nH]1)C(c1ccccc1Cl)CC(=O)N2,test_scaffolds
Cc1nc2c(c(=O)[nH]1)C(c1ccc(F)cc1F)CC(=O)N2,test_scaffolds
Cc1nc2c(c(=O)[nH]1)C(c1ccc(Cl)c(Cl)c1)CC(=O)N2,test_scaffolds
CSc1nnc(NC(=O)c2cc(=O)c3ccccc3o2)s1,test_scaffolds
Cc1nc2c(c(=O)[nH]1)C(c1ccccc1)CC(=O)N2,test_scaffolds
Cc1nnc(NC(=O)c2ccc(Br)cc2)s1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
Cc1ccc2nc(-c3ccc4c(c3)OCO4)cc(C(N)=O)c2c1,test_scaffolds
O=c1c2ccccc2nc2sc(CCc3ccccc3)nn12,test_scaffolds
CCCCS(=O)(=O)N1CCN(Cc2ccc(C)cc2)CC1,test_scaffolds
Cc1ccc(C(=O)Nc2nnc3n2CCCS3)cc1,test_scaffolds
Cc1cc(C)c2c(=O)cc(C(=O)Nc3nnc(C)s3)oc2c1,test_scaffolds
CSc1nnc(NC(=O)c2cc(=O)c3ccc(C)cc3o2)s1,test_scaffolds
Cc1ccc(OCC(=O)Nc2ccc3c(c2)CCC(=O)N3)cc1,test_scaffolds
Cc1ccc(OCC(=O)Nc2ccc3c(c2)CCC(=O)N3C)cc1,test_scaffolds
Cc1ccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)c(C)c1,test_scaffolds
Cc1ccc2c(=O)cc(C(=O)Nc3nnc(CC(C)C)s3)oc2c1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(=O)c3cc(Cl)ccc3o2)s1,test_scaffolds
Cc1ccc(-n2ccn(CC(=O)Nc3ccccc3)c(=O)c2=O)cc1C,test_scaffolds
COc1ccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1OC,test_scaffolds
Cc1ccc2c(=O)cc(C(=O)Nc3nnc(C(C)C)s3)oc2c1,test_scaffolds
CSc1nsc(SCC(=O)Nc2nc(C)cs2)n1,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(S(C)(=O)=O)s2)cc1,test_scaffolds
O=c1nc(NCCCN2CCOCC2)[nH]nc1Cc1ccccc1,test_scaffolds
O=C(CNC(=O)N1CC(=O)Nc2ccccc21)Nc1nccs1,test_scaffolds
C=CCNC(=O)CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3,test_scaffolds
O=C1CC(=O)N(CCc2ccc(F)cc2)C(O)=N1,test_scaffolds
Cc1ccc(-c2nc3n(c2CNC(=O)c2ccco2)CCS3)cc1,test_scaffolds
Cc1ccc(-c2cc3c(SCC(N)=O)nccn3n2)cc1,test_scaffolds
CCCc1nc2n(n1)C(C(=O)NCc1ccccc1)CC(=O)N2,test_scaffolds
Cc1ccc(C(=O)Nc2nnc3n2CCCS3)cc1C,test_scaffolds
Cc1ccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1C,test_scaffolds
CCCCc1ccc(NC(=O)Nc2cnn(C)c2C(N)=O)cc1,test_scaffolds
O=C(C1CC2CCC1C2)N1CCN(S(=O)(=O)c2ccccc2)CC1,test_scaffolds
CC(C)C(C)NC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
CC(C)C(C)NC(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CC1CCc2c(-c3nnc(SCC(N)=O)n3C)csc2C1,test_scaffolds
Cn1c(CCC2CCCCC2)nnc1SCC(=O)NC1CC1,test_scaffolds
Cc1cc(C)nc(-n2[nH]c(-c3ccc4ccccc4c3)cc2=O)n1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2F)c1C,test_scaffolds
COc1cc(CC(=O)NCc2ccccc2F)cc(OC)c1OC,test_scaffolds
O=C(CN1CCN(C(=O)C2CCCO2)CC1)Nc1nccs1,test_scaffolds
CC(=O)c1ccc(NC(=O)N2CCN(c3ncccn3)CC2)cc1,test_scaffolds
Cn1cc(-c2cc(-c3cnn(C)c3)n(CC(=O)NC3CC3)n2)cn1,test_scaffolds
Cn1ncc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1C(N)=O,test_scaffolds
Cn1ncc(NC(=O)Nc2ccccc2C(F)(F)F)c1C(N)=O,test_scaffolds
CC(C)Cc1nc2n(n1)C(C(=O)NCc1ccccc1)CC(=O)N2,test_scaffolds
CCOC(=O)C1=C(COC)Nc2nc(C)nn2C1c1cccnc1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)Nc1nnc(-c2cccnc2)s1,test_scaffolds
O=S(=O)(Nc1ncn(Cc2ccc(F)cc2)n1)c1ccccc1,test_scaffolds
Cn1c(SCC(=O)Nc2nccs2)nnc1-c1cccnc1,test_scaffolds
COc1ccc(CNC(=O)N(C)Cc2ccccc2)cc1,test_scaffolds
COc1ccc(CNC(=O)NC(C)c2ccc(F)c(F)c2)cc1,test_scaffolds
COc1ccc(CNC(=O)N(C)Cc2cccc(OC)c2)cc1,test_scaffolds
CCC(NC(=O)NCc1ccc(OC)c(OC)c1)c1ccc(C)cc1,test_scaffolds
COc1ccc(CNC(=O)N2CCc3ccccc3C2)cc1OC,test_scaffolds
COc1ccccc1CNC(=O)N1CCc2ccccc2C1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)NCc2ccc(F)cc2)cc1,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)NCc1ccc(C)cc1)CC2,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)NCc2cccc(OC)c2)cc1,test_scaffolds
CCC(NC(=O)NCc1cccc(OC)c1)c1ccc(C)cc1,test_scaffolds
COc1cccc(CNC(=O)N(C)Cc2cccc(OC)c2OC)c1,test_scaffolds
COc1cccc(CNC(=O)N(C)Cc2ccccc2OC)c1,test_scaffolds
CCCOc1ccc(Cl)cc1S(=O)(=O)N1CCCC1,test_scaffolds
COc1ccc(-n2nnc(C(=O)NC3CCCCC3)c2C2CC2)cc1,test_scaffolds
CCOC(=O)C1=C(C)Nc2nc(SC)nn2C1c1ccnn1C,test_scaffolds
O=C1CC(C(=O)Nc2ccccc2Cl)NC(N2CCCCC2)=N1,test_scaffolds
Cc1nc(NC(=O)CSc2ccccn2)sc1C(=O)N(C)C,test_scaffolds
CCn1c(SCC(N)=O)nnc1-c1csc2c1CCC(C)C2,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2c(Cl)cccc2Cl)CC1,test_scaffolds
COc1ccc(-c2nn3c(=O)c4ccccc4nc3s2)cc1OC,test_scaffolds
COc1cccc(-c2nn3c(=O)c4ccccc4nc3s2)c1OC,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3nc(C4CC4)cs3)no2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)C1CC(=O)N=C(N2CCCCC2)N1,test_scaffolds
O=C(NCc1ccc(-n2cccn2)cc1)c1cc2ccccc2oc1=O,test_scaffolds
COc1ccc2nc(NC(=O)CSc3ccc(N)cc3)sc2c1,test_scaffolds
CSc1nc2n(n1)C(c1cc(F)cc(F)c1)C=C(c1ccco1)N2,test_scaffolds
CCC(=O)OCC1CCCN(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C1,test_scaffolds
COc1ccc(OC)c(C=c2sc3n(c2=O)CCCN=3)c1,test_scaffolds
Cn1c(=O)c2[nH]c(-c3ccc(Cl)cc3)nc2n(C)c1=O,test_scaffolds
CCc1ccc(OCC(=O)Nc2nnc(-c3ccco3)s2)cc1,test_scaffolds
CC(C)CNC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
CC(C)Oc1ccc(C(=O)Nc2nnc3n2CCCS3)cc1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)NCc2ccccc2)cc1,test_scaffolds
CN(Cc1ccccc1)C(=O)NCc1ccccc1,test_scaffolds
COc1ccccc1CN(C)C(=O)NCc1ccccc1,test_scaffolds
CC(NC(=O)NCc1ccccc1)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
O=C(NC1CC1)N1CCN(S(=O)(=O)c2ccccc2F)CC1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2Cl)c1C,test_scaffolds
O=C(NCc1ccccc1F)N1CCc2ccccc2C1,test_scaffolds
COc1ccccc1CN(C)C(=O)NCc1ccccc1F,test_scaffolds
Cn1cnnc1SCC#CCSc1nncn1C,test_scaffolds
Cc1ccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1F,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)Cc1csc(NC(=O)C2CC2)n1,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC2CC2)c1,test_scaffolds
Cc1ccc2nc3sc(C(=O)Nc4cccnc4)cc3c(=O)n2c1,test_scaffolds
Cc1cccc(C(=O)Nc2nnc3n2CCCS3)c1,test_scaffolds
CCOc1ccc(Nc2ncccc2C(=O)NC2CC2)cc1,test_scaffolds
Cc1cccc(CC(=O)Nc2nnc3n2CCS3)c1,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)OCCCO2)NC1CC1,test_scaffolds
CCOc1nc(O)c(C#N)c(-c2ccccc2)c1C#N,test_scaffolds
Cc1nc2cc(C(=O)NCC(C)C)ccc2n1-c1ccccc1,test_scaffolds
CC(C)CNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
CC(C)CNC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCC(C)C)CC1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(OC)cc2)c1C,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(OC)c2)cc1,test_scaffolds
CCc1[nH]c(C(=O)NCc2ccc(OC)cc2)c(C)c1C(=O)OC,test_scaffolds
Cc1sc(NC(=O)C(C)(C)C)c(C(=O)OC2CCOC2=O)c1C,test_scaffolds
Cc1cccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)c1,test_scaffolds
Cc1cccc(NC(=O)Cn2ncn3nc4c(c3c2=O)CCCC4)c1,test_scaffolds
Cc1cccc(NC(=O)Cn2cnc3c(sc4ccccc43)c2=O)c1,test_scaffolds
Cc1cccc(OCC(=O)Nc2ccc3c(c2)CCC(=O)N3)c1,test_scaffolds
Cc1cccc(OCC(=O)Nc2ccc3c(c2)CCC(=O)N3C)c1,test_scaffolds
Cc1cccc(OCC(O)CN2CC(C)OC(C)C2)c1,test_scaffolds
Cc1cccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)c1C,test_scaffolds
Cc1cccc(OCC(O)CN2CC(C)OC(C)C2)c1C,test_scaffolds
Cc1cccc(C)c1NC(=O)Cc1csc(NC(=O)C2CC2)n1,test_scaffolds
Cc1ccccc1C(=O)Nc1nnc2n1CCCS2,test_scaffolds
Cc1ccccc1CN1C(=O)Nc2ccccc2S1(=O)=O,test_scaffolds
Cc1ccccc1NC(=O)Cc1csc(NC(=O)C2CC2)n1,test_scaffolds
Cc1ccnc(NC(=O)C23CC4CC(C2)CC(n2ncnn2)(C4)C3)c1,test_scaffolds
Cn1c(=O)c2[nH]c(CC=Cc3ccccc3)nc2n(C)c1=O,test_scaffolds
O=C(Nc1nnc2n1CCCS2)c1c(F)cccc1Cl,test_scaffolds
O=C(Nc1nnc2n1CCCS2)c1c(F)cccc1F,test_scaffolds
O=C(Nc1nnc2n1CCCS2)c1ccc(F)c(F)c1,test_scaffolds
O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1ccc(F)c(F)c1,test_scaffolds
O=C(Nc1nnc2n1CCCS2)c1cccc(Br)c1,test_scaffolds
O=C(Nc1nnc2n1CCCS2)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(Nc1nnc2n1CCCS2)c1cccc(Cl)c1,test_scaffolds
O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1cccc(Cl)c1,test_scaffolds
COc1ccc(CCNC(=O)c2ccc(NC(=O)C3CC3)cc2)cc1,test_scaffolds
O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1cccc(F)c1,test_scaffolds
Cc1cc(COC(=O)c2cccnc2Oc2ccccc2)no1,test_scaffolds
NC(=O)c1ccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,test_scaffolds
O=C(Nc1nnc2n1CCCS2)c1ccc(Br)cc1,test_scaffolds
O=C(Nc1nnc2n1CCCS2)c1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(Nc1nnc2n1CCCS2)c1ccc(Cl)cc1,test_scaffolds
O=C(Nc1nnc2n1CCCS2)c1ccc(F)cc1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)NC(C)CCc1ccccc1,test_scaffolds
O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1ccc(F)cc1,test_scaffolds
NC(=O)CSc1nccn2nc(-c3ccc(Cl)cc3)cc12,test_scaffolds
Cc1ccc(S(N)(=O)=O)cc1C(=O)NC(C)CCc1ccccc1,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,test_scaffolds
CC1CC(C)CN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)C1,test_scaffolds
O=C(NCc1ccccn1)c1ccc2ccccc2c1O,test_scaffolds
O=C(NCc1ccccn1)c1ccc(-n2cccc2)cc1,test_scaffolds
O=C(NCc1ccncc1)c1ccc2ncsc2c1,test_scaffolds
O=C(CCC(=O)c1ccc(Cl)cc1)NCc1ccncc1,test_scaffolds
O=C(CNC(=O)c1ccccc1)NCc1ccncc1,test_scaffolds
Cc1ccc(C(=O)NCC(=O)NCc2ccncc2)cc1,test_scaffolds
O=C(NCc1ccncc1)c1ccc(Cn2nnc3ccccc32)cc1,test_scaffolds
Cc1c(C(=O)NCc2cccnc2)oc2c1ccc1ccccc12,test_scaffolds
O=C(NCc1cccnc1)c1cccc(S(=O)(=O)NC2CC2)c1,test_scaffolds
COc1ccc2cc(C(C)C(=O)NCc3cccnc3)ccc2c1,test_scaffolds
Cc1nc(-c2cccc(Cl)c2)sc1C(=O)NCc1cccnc1,test_scaffolds
Cc1nc(-c2ccc(F)cc2)sc1C(=O)NCc1cccnc1,test_scaffolds
O=C(NCc1cccnc1)c1ccc2noc(-c3ccccc3)c2c1,test_scaffolds
Cc1nc(C(=O)NCc2cccnc2)nn1-c1ccc(F)cc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)C(C)Oc2ccc(C#N)cc2)CC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2cncn2-c2ccccc2)CC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1,test_scaffolds
Clc1ccc(-c2noc(-c3cc(-c4ccco4)[nH]n3)n2)cc1,test_scaffolds
O=C(Nc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccno1,test_scaffolds
O=C(Nc1nnc2n1CCCS2)c1ccccc1Br,test_scaffolds
O=C(Nc1nnc2n1CCCS2)c1ccccc1C(F)(F)F,test_scaffolds
O=C(Nc1nnc2n1CCCS2)c1ccccc1Cl,test_scaffolds
O=C(Nc1nnc2n1CCCS2)c1ccccc1F,test_scaffolds
COCCCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
CC(C)CCNC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
Cc1ccc(C=Cc2nc3ccccc3c(=O)n2-n2cnnc2)cc1,test_scaffolds
CCOC1Sc2nnc(C)n2N=C1c1ccc(Cl)cc1,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccc(Br)cc3)cnc21,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccc(Cl)cc3Cl)cnc21,test_scaffolds
Cn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccccc3C(F)(F)F)cnc21,test_scaffolds
CC(C)c1ccc(Cn2cnc3c(cnn3C)c2=O)cc1,test_scaffolds
O=C(Cn1cnc2c(sc3ccccc32)c1=O)Nc1ccccc1,test_scaffolds
O=C(COc1ccccc1)NCc1cc(-c2ccc(F)cc2F)on1,test_scaffolds
O=C(NCc1c(-c2ccccc2)nc2n1CCS2)c1ccco1,test_scaffolds
O=C(Nc1ccccc1)Nc1nnc(-c2cccnc2)s1,test_scaffolds
O=C(NCc1nnnn1-c1ccccc1)C1CCCC1,test_scaffolds
O=C(NCc1nnnn1-c1ccccc1)c1cc2ccccc2o1,test_scaffolds
COC(=O)Cc1nnc(NC(=O)c2cccc(C)c2)s1,test_scaffolds
O=C(Nc1nnc(COc2ccc(F)cc2)s1)c1ccc(F)cc1,test_scaffolds
CCOC(=O)Cc1nnc(NC(=O)c2cccc(Cl)c2)s1,test_scaffolds
CCc1cc2c(=O)n(NC(=O)CC3C=CCC3)cnc2s1,test_scaffolds
O=C(CCC(=O)N1CCCCC1)Nc1nnc(C(F)(F)F)s1,test_scaffolds
CC1CN(CC(O)COc2ccccc2Br)CC(C)O1,test_scaffolds
CC1CN(CC(O)COc2ccccc2C(C)C)CC(C)O1,test_scaffolds
CCC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccccc3)cc21,test_scaffolds
Cc1cccc(OCC(=O)Nc2nnc(-c3ccco3)s2)c1,test_scaffolds
COc1ccccc1OCC(=O)Nc1nnc(-c2ccco2)s1,test_scaffolds
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCCO,test_scaffolds
Cc1ccc(OCC(=O)Nc2nnc(-c3ccco3)s2)cc1,test_scaffolds
CC(=O)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
Cc1cccc(NC(=O)COC(=O)C2CC3CCC2C3)c1,test_scaffolds
Cc1cc(C(=O)COC(=O)c2cc3ccccc3c(=O)[nH]2)c(C)s1,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)C(C)N1CC(C)OC(C)C1,test_scaffolds
Nc1nc2oc3cc(=O)c4ccccc4c-3nc2c(=O)[nH]1,test_scaffolds
Cc1cc(CN2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)no1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(C)on3)CC2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(C)on3)CC2)c(C)c1,test_scaffolds
CCCS(=O)(=O)N1CCCc2ccc(NC(=O)C3CC3)cc21,test_scaffolds
CC(=O)Nc1ccc(SC(C)c2nnc(-c3cccs3)o2)cc1,test_scaffolds
Cc1cc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)no1,test_scaffolds
CCN1C(=O)CCc2cc(NC(=O)COc3ccc(C)cc3)ccc21,test_scaffolds
CCN1C(=O)CCc2cc(NC(=O)COc3cccc(C)c3)ccc21,test_scaffolds
CCN1C(=O)CCc2cc(NC(=O)COc3ccccc3)ccc21,test_scaffolds
O=C(NCCc1c[nH]c2ccccc12)c1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1cccc(C(=O)NCCC(=O)NCCc2c[nH]c3ccccc23)c1,test_scaffolds
O=C(CNC(=O)Cc1ccccc1)NCCc1c[nH]c2ccccc12,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)cn1,test_scaffolds
COc1ccc(NC(=O)c2ccc(NC(=O)C3CC3)cc2)cn1,test_scaffolds
CCc1[nH]c(C(=O)Nc2ccc(OC)nc2)c(C)c1C(=O)OC,test_scaffolds
COc1ccc(NC(=O)c2cc(Br)cn2C)cn1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)NCCCc2ccccc2)cc1,test_scaffolds
O=C1COc2ccc(C(=O)NCCCc3ccccc3)cc2N1,test_scaffolds
Cc1nc2nc(N)nn2c(C)c1CC(=O)NCCCc1ccccc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(OC)c(OC)c2)c1C,test_scaffolds
Cc1nc2cc(C(=O)NC(C)C)ccc2n1-c1ccccc1,test_scaffolds
CC(C)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(C)NC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
CC(C)NC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
CC(C)NC(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NC(C)C)CC1,test_scaffolds
O=C(CCCNC(=O)c1cccs1)Nc1ccc2c(c1)OCO2,test_scaffolds
Cc1cc(C)cc(C(=O)NCC(=O)Nc2ccc3c(c2)OCO3)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,test_scaffolds
CCOc1c(Cl)cc(C(=O)Nc2nc3ccccc3[nH]2)cc1OC,test_scaffolds
Cc1ccc(SCC(=O)Nc2nc3ccccc3[nH]2)cc1,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1nc2ccccc2[nH]1,test_scaffolds
O=C(CSc1ccc(F)cc1)Nc1nc2ccccc2[nH]1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1nc2ccccc2[nH]1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,test_scaffolds
O=C(CCn1c(=O)oc2ccccc21)Nc1nc2ccccc2[nH]1,test_scaffolds
O=C(N=c1[nH]c2ccccc2[nH]1)c1cccc(-n2cccc2)c1,test_scaffolds
Cc1ccc(CC(=O)Nc2nc3ccccc3[nH]2)cc1,test_scaffolds
C=CCOc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1OC,test_scaffolds
COc1ccc2cc(C(=O)N=c3[nH]c4ccccc4[nH]3)c(C)nc2c1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1cc(=O)c2ccccc2o1,test_scaffolds
O=C(CNC(=O)c1sc2ccccc2c1Cl)NCc1ccco1,test_scaffolds
CCOC(=O)c1cnc2c(C#N)cccc2c1NCc1ccccc1,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc3n2CCCS3)cc1,test_scaffolds
COc1cc2nc(CN(C)Cc3ccsc3)[nH]c(=O)c2cc1OC,test_scaffolds
CCOc1ccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc3n2CCCS3)cc1OCC,test_scaffolds
CCOc1ccccc1C(=O)Nc1nnc2n1CCCS2,test_scaffolds
CCOc1ccccc1NC(=O)Cc1csc(NC(=O)C2CC2)n1,test_scaffolds
CCS(=O)(=O)N1CCCc2ccc(NC(=O)C3CC3)cc21,test_scaffolds
CCS(=O)(=O)N1CCc2ccc(NC(=O)c3ccco3)cc2C1,test_scaffolds
CCS(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1,test_scaffolds
CCS(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,test_scaffolds
CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCCCC2)cc1,test_scaffolds
CCn1nnc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21,test_scaffolds
O=C(CCNC(=O)c1cccs1)NCc1ccc2c(c1)OCO2,test_scaffolds
Cc1nn(-c2ccc(C(=O)N3CCCCCC3)cc2)c(C)c1Cl,test_scaffolds
COCCNC(=O)Cc1c(C)nc2ccccc2c1C,test_scaffolds
COCCNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COCCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
COCCNC(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
COCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,test_scaffolds
Cc1nn(-c2ccccc2)nc1C(=O)N1CCc2ccccc2C1,test_scaffolds
O=C(NCCC(=O)N1CCc2ccccc2C1)c1cccs1,test_scaffolds
CCCCCNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCCCCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
CCCCCNC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC(C)c3ccccc3)ccc21,test_scaffolds
O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccccc2)n[nH]1,test_scaffolds
CC1CN(C(=O)c2ccc(N3CCCC3=O)cc2)CC(C)O1,test_scaffolds
CC1CN(C(=O)c2cnn(Cc3ccccc3)c2)CC(C)O1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)NCCSc2ccc(C)cc2)cc1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)NCCSc2ccc(C)cc2)c1,test_scaffolds
Cc1ccc(SCCNS(=O)(=O)c2cccc(C#N)c2)cc1,test_scaffolds
N#Cc1ccc(S(=O)(=O)NCCSc2ccccc2)cc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCCSc1ccccc1,test_scaffolds
O=S(=O)(NCCSc1ccccc1)c1ccc(F)c(F)c1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1F)C1CC1,test_scaffolds
CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3ccccc3)ccc21,test_scaffolds
COc1cc(CC(=O)N(C)Cc2ccccc2)cc(OC)c1OC,test_scaffolds
Cc1[nH]c(C(=O)N(C)Cc2ccccc2)c(C)c1C(=O)OC(C)C,test_scaffolds
CN(Cc1ccccc1)C(=O)C1CCN(C(=O)c2cccs2)CC1,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)NCCC1=CCCCC1,test_scaffolds
CC(C)c1cc(C(=O)Nc2ccc(C(N)=O)cc2)c2ccccc2n1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(C#N)cc1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cc(F)ccc1F,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cccc(Cl)c1Cl,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
O=C1CSc2ccc(C(=O)N3CCCC3)cc2N1,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)N1CCCC1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C(=O)N2CCCC2)C(C)C)cc1,test_scaffolds
Cc1cc(=O)c(C(=O)N2CCCC2)nn1-c1ccccc1Cl,test_scaffolds
Cc1cc(=O)c(C(=O)N2CCCC2)nn1-c1ccc(Cl)cc1,test_scaffolds
O=C(c1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1)N1CCCC1,test_scaffolds
Cc1cc(=O)c(C(=O)N2CCCC2)nn1-c1ccccc1F,test_scaffolds
CC(NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCCC1,test_scaffolds
COc1ccc2cc(C(=O)N3CCCC3)c(C)nc2c1,test_scaffolds
O=C(CNC1=NS(=O)(=O)c2ccccc21)NCCc1ccccc1,test_scaffolds
O=C(c1ccc[nH]c1=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2ccccc2)CC1,test_scaffolds
CCN(CC(=O)NC(C)C)C(=O)c1cc(C(C)C)nc2ccccc12,test_scaffolds
CN1CCCN(C(=O)c2ccncc2)c2nc3ccccc3nc21,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cccc(Cl)c1F,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cc(Cl)ccc1F,test_scaffolds
CCCc1nnc(NC(=O)CCN2C(=O)COc3ccccc32)s1,test_scaffolds
CC(=O)c1cccc(OCC(=O)NC(C)c2cc3ccccc3o2)c1,test_scaffolds
O=C(COc1ccccc1)NCCc1nc2ccccc2s1,test_scaffolds
Cc1ccccc1OCC(=O)NCCc1nc2ccccc2s1,test_scaffolds
N#Cc1ccccc1OCC(=O)NCCc1nc2ccccc2s1,test_scaffolds
Cc1cccc(OCC(=O)NCCc2nc3ccccc3s2)c1,test_scaffolds
COc1ccccc1OCC(=O)NCCc1nc2ccccc2s1,test_scaffolds
O=C(COc1ccccc1F)NCCc1nc2ccccc2s1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(Cl)c1,test_scaffolds
COc1ccc(C(=O)N(C)C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CN(C)C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,test_scaffolds
CCOCCCNC(=O)Cc1c(C)nc2ccccc2c1C,test_scaffolds
CCOCCCNC(=O)c1cc(O)nc2ccccc12,test_scaffolds
CCOCCCNC(=O)c1cc(C)nc2ccccc12,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2ccc(C)cc2O)CC1=O,test_scaffolds
Cc1ccc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)c(O)c1,test_scaffolds
COC(=O)CNC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
N#Cc1c(N)nc(SCc2ccccn2)c(C#N)c1-c1cccs1,test_scaffolds
COC(=O)CNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
COC(=O)CNC(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
CC(NC(=O)Cn1ccccc1=O)c1ccc2ccccc2c1,test_scaffolds
O=c1c2ccccc2cnn1Cc1cn2cc(Cl)ccc2n1,test_scaffolds
Cc1ccccc1C(C)NC(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
Cc1c(C(=O)Nc2ccccc2C(N)=O)sc2cccc(F)c12,test_scaffolds
O=C(CSc1ccccc1)Nc1ccc(N2CCCC2=O)cc1,test_scaffolds
CC(C)n1ncc2cc(NC(=O)Cc3cccs3)cnc21,test_scaffolds
CC(C)n1ncc2cc(NC(=O)c3ccc4c(c3)OCO4)cnc21,test_scaffolds
CC(C)n1ncc2cc(NC(=O)C3CCC3)cnc21,test_scaffolds
Nn1c(SCc2nnnn2-c2ccccc2)nnc1C(F)(F)F,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1cnc2c(cnn2C(C)C)c1,test_scaffolds
CC(NC(=O)C12CCC(=O)N1c1ccccc1S2)c1ccccc1,test_scaffolds
O=C1CCC2(C(=O)NCc3ccccc3F)Sc3ccccc3N12,test_scaffolds
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1ccncc1,test_scaffolds
O=C(Nc1ccncc1)c1ccc2ncsc2c1,test_scaffolds
O=C(Nc1ccncc1)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)Nc1ccncc1,test_scaffolds
Cc1cc(OCCCC(=O)Nc2ccncc2)ccc1Cl,test_scaffolds
Cc1ccc(OCCCC(=O)Nc2ccncc2)cc1,test_scaffolds
Cc1cccc(OCCCC(=O)Nc2ccncc2)c1,test_scaffolds
O=C(Nc1ccncc1)c1cnn(-c2ccccc2)n1,test_scaffolds
O=C(Nc1ccncc1)c1ccc(NC(=O)c2cccs2)cc1,test_scaffolds
CC1Cc2cc(C(=O)Nc3ccncc3)ccc2N1S(C)(=O)=O,test_scaffolds
O=C(Nc1ccncc1)c1cc(-c2ccccc2)n[nH]1,test_scaffolds
O=C(CCc1cnn(-c2ccccc2)c1)Nc1ccncc1,test_scaffolds
O=C(Nc1ccncc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)NCCC(=O)Nc2ccncc2)c(C)c1,test_scaffolds
COC(=O)CC(NC(=O)Cc1ccc(C)cc1)c1ccc(Cl)cc1,test_scaffolds
COC(=O)CC(NC(=O)c1cc(C(C)=O)c[nH]1)c1ccc(Cl)cc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(-c2nccs2)cc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NC(C)c2cc(C)ccc2C)cc1,test_scaffolds
O=C(CNC(=O)c1ccc[nH]c1=O)OCc1ccccc1,test_scaffolds
O=C(OCc1nnnn1-c1ccccc1)c1cc2c(s1)CCC2,test_scaffolds
Cc1cccc(-c2nnc(C(C)Sc3nc(C(C)C)n[nH]3)o2)c1,test_scaffolds
Nc1nc(N)nc(COC(=O)C2(c3ccc(Cl)cc3)CCC2)n1,test_scaffolds
Cc1cccc(-c2nnc(C(C)Sc3nnc(C)s3)o2)c1,test_scaffolds
CC(C)(C)NC(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1,test_scaffolds
CSc1ccc(C2CC(=O)Nc3nc(SC)[nH]c(=O)c32)cc1,test_scaffolds
Cc1cc(C)n(CC(=O)OCC(=O)N2CCc3ccccc32)n1,test_scaffolds
O=C(CSc1nc2sccc2c(=O)[nH]1)c1ccc[nH]1,test_scaffolds
O=C(Cn1cnc2cc(Cl)ccc2c1=O)NC1CCCCCC1,test_scaffolds
COc1ccc(C(=O)OCc2ccc(C(N)=O)cc2)cn1,test_scaffolds
Cc1nc(-c2c(-c3ccc(O)cc3O)noc2C(F)(F)F)cs1,test_scaffolds
O=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)NCc1ccccc1,test_scaffolds
COC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2C1c1ccc(Cl)cc1,test_scaffolds
CC(=O)NCCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
C#CCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccc(N2CCCC2=O)cc1,test_scaffolds
N#Cc1ccc(C(=O)NCCC(=O)N2CCCC2)cc1,test_scaffolds
O=C(Cc1n[nH]c(=O)c2ccccc12)NCC(=O)NC1CC1,test_scaffolds
O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NC1CC1,test_scaffolds
Cc1csc(SCc2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
Cn1cnnc1SCc1nnnn1-c1ccccc1,test_scaffolds
CCC(NC(=O)c1nn(-c2ccccc2)cc1OC)c1ccc(C)cc1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
N#Cc1ccc(CN2CCN(C(=O)c3ccc[nH]c3=O)CC2)cc1,test_scaffolds
O=C(c1ccc[nH]c1=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
O=C(CCCNC(=O)c1ccco1)Nn1cnc2ccccc2c1=O,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)cc1,test_scaffolds
CC(NC(=O)Cc1ccccc1F)c1ccc(S(N)(=O)=O)cc1,test_scaffolds
Cc1ccccc1CC(=O)NC(C)c1ccc(S(N)(=O)=O)cc1,test_scaffolds
Cc1ccc(CC(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)cc1,test_scaffolds
Cc1ccc(OCC(=O)NCC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
Cc1ccc(OC(C)C(=O)NCC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)COc1c(C)cccc1C,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)COc1ccc(F)cc1,test_scaffolds
Cc1ccc(OCC(=O)NCC(=O)Nc2c(C)cccc2C)c(C)c1,test_scaffolds
Cc1ccc(OCC(=O)NCC(=O)Nc2c(C)cccc2C)cc1C,test_scaffolds
CCc1ccc(OCC(=O)NCC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)COc1ccccc1C#N,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)Cc1c(C)noc1C,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)Cc1noc2ccccc12,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)CCn1ccc2ccccc21,test_scaffolds
O=C(NCc1ccc2c(c1)OCCO2)c1cnn(-c2ccccc2)n1,test_scaffolds
Cc1nc2ccc(NC(=O)c3sc4ncccc4c3N)cc2[nH]1,test_scaffolds
COc1ccc2nc(Nc3nc(=O)c4ccccc4[nH]3)nc(C)c2c1,test_scaffolds
CCCNc1nnc(SCC(=O)c2ccc[nH]2)s1,test_scaffolds
CCc1ccccc1NC(=O)CN(C)C(=O)c1ccc[nH]c1=O,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NC(C)c2ccccc2Cl)cc1,test_scaffolds
COC(=O)c1ccc(C(=O)NCCc2cccs2)cc1,test_scaffolds
COc1cc(C(=O)NCCc2cccs2)cc(Cl)c1OC,test_scaffolds
CCOc1ccc(C(=O)NCCc2cccs2)cc1OC,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)NCCc1cccs1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)NCCc2cccs2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCCc2cccs2)cc1,test_scaffolds
COc1cc(C(=O)NCCc2cccs2)ccc1OC(C)C,test_scaffolds
COc1cc(C(=O)NCCc2cccs2)cc(OC)c1OC,test_scaffolds
N#Cc1ccc(C(=O)NCCc2cccs2)cc1,test_scaffolds
COc1ccc(C(=O)NCCc2cccs2)c(OC)c1,test_scaffolds
COc1ccc(C(=O)NCCc2cccs2)c(OC)c1OC,test_scaffolds
CCOc1ncccc1C(=O)NCCc1cccs1,test_scaffolds
COCc1ccc(C(=O)NCCc2cccs2)cc1,test_scaffolds
NC(=O)c1ccc(C(=O)NCCc2cccs2)cc1,test_scaffolds
COc1ccc(C(=O)NCCc2cccs2)cc1F,test_scaffolds
O=C(NCCc1cccs1)c1cccnc1SC(F)F,test_scaffolds
O=C(CNC(=O)c1ccc2c(c1)OCO2)NCCc1cccs1,test_scaffolds
Cc1ccc(C(=O)NCCc2cccs2)cc1F,test_scaffolds
O=C(NCCc1cccs1)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
COc1ccc(S(N)(=O)=O)cc1C(=O)NCCc1cccs1,test_scaffolds
CCNS(=O)(=O)c1ccc(C(=O)NCCc2cccs2)cc1,test_scaffolds
O=C(NCCc1ccco1)c1cc(-c2ccccn2)nc2ccccc12,test_scaffolds
O=C(NCCc1ccco1)c1cnn(-c2ccccc2)c1,test_scaffolds
Cc1ccc(OCc2nc(C(=O)NCCc3ccco3)cs2)cc1,test_scaffolds
CC1Oc2ccccc2N(CCC(=O)NCCc2ccco2)C1=O,test_scaffolds
O=C(CC1Sc2ccccc2NC1=O)NCCc1ccco1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(Cl)cc2)c1C,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2Cl)c1C,test_scaffolds
O=C(NCCc1ccc(C(F)(F)F)cc1)c1cnccn1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c(OC)c1,test_scaffolds
Cc1cc(=O)[nH]c(-n2nc(O)c3ccccc3c2=O)n1,test_scaffolds
CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(Cl)cc1,test_scaffolds
Cc1ccc(OCC(=O)NCC(=O)Nc2c(C)cc(C)cc2C)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)CNC(=O)COc2ccccc2)c(C)c1,test_scaffolds
Cc1cc(C)c(NC(=O)CN(C)C(=O)c2ccc[nH]c2=O)c(C)c1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccccc2C)c1C,test_scaffolds
O=C(c1ccccc1)N(Cc1nc2ccccc2c(=O)[nH]1)C1CCCC1,test_scaffolds
COc1ccccc1C(C)NC(=O)Cc1c[nH]c2ccccc12,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccccc2OC)c1C,test_scaffolds
COc1ccccc1C(C)NC(=O)c1cc(C(C)=O)c[nH]1,test_scaffolds
CSc1ccc(CN(C)C(=O)Cc2ccc(NC(C)=O)cc2)cc1,test_scaffolds
CNc1nnc(SCCOc2ccccc2C(C)=O)s1,test_scaffolds
CC(=O)C(C)Sc1nnc(NCc2ccco2)s1,test_scaffolds
CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccnn2C(C)C)n1,test_scaffolds
COC(=O)C1=C(C)Nc2ncnn2C1c1cccnc1,test_scaffolds
Cc1ccc2nc(SCC(=O)NCc3ccc(F)cc3)[nH]c2c1,test_scaffolds
CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc2ccccc12,test_scaffolds
Nc1nc(SCC(=O)c2cc(F)ccc2F)n[nH]1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cccc(Cl)c2)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccc(F)cc2F)c1C,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccc(F)c(F)c2)cc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NC(C)c2ccc(F)c(F)c2)cc1,test_scaffolds
O=C(NCCCSc1ccc(F)cc1)c1ccc2[nH]cnc2c1,test_scaffolds
COC(=O)c1ccc(NC(=O)CSc2nc(=O)c(C)n[nH]2)cc1,test_scaffolds
CC(OC(=O)c1cc(C(C)C)nc2ccccc12)C(N)=O,test_scaffolds
CCNC(=O)C(C)OC(=O)c1cc(C(C)C)nc2ccccc12,test_scaffolds
COC(=O)c1sccc1NC(=O)c1cc2ccccc2o1,test_scaffolds
O=c1c2ccccc2ncn1Cc1cc(=O)n2ccccc2n1,test_scaffolds
Cc1cccc(NC(=O)CN(C)C(=O)Cc2c(C)noc2C)c1C,test_scaffolds
C=CCc1c(C)nc(SCc2nc3ccccc3c(=O)[nH]2)[nH]c1=O,test_scaffolds
CC(NC(=O)c1cc2ccccc2o1)c1ccc(-n2ccnc2)cc1,test_scaffolds
CC(NC(=O)c1ccc(O)nc1)c1ccc(-n2ccnc2)cc1,test_scaffolds
Cc1noc(C)c1CC(=O)NCC(=O)Nc1ccc(F)c(F)c1F,test_scaffolds
CC(C)C(=O)Nc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
COc1ccc(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)cc1,test_scaffolds
COC(=O)c1cc(CNC(=O)Cc2ccccc2Cl)ccc1OC,test_scaffolds
COC(=O)c1cc(CNC(=O)C2CC2)ccc1OC,test_scaffolds
O=c1[nH]c(CS(=O)(=O)c2ccccc2)nc2ccccc12,test_scaffolds
COC(=O)c1cc(CNC(=O)C2CC2C)ccc1OC,test_scaffolds
COC(=O)c1cc(CNC(=O)Cc2ccccc2F)ccc1OC,test_scaffolds
COC(=O)c1cc(CNC(=O)Cc2ccccc2C)ccc1OC,test_scaffolds
O=C(N=c1ncc2c([nH]1)CC(c1cccs1)CC2=O)c1ccccc1,test_scaffolds
CN(CCOc1ccccc1)C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
CCOc1ccc(CN(C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1,test_scaffolds
CCOc1ccc(CN(C)C(=O)Cc2ccc(NC(C)=O)cc2)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCCOc2ccc(C)cc2)c1C,test_scaffolds
CC(=O)c1ccc(NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)cc1,test_scaffolds
CC(=O)c1ccc(OC(=O)c2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
CSc1nc2nc(C)c(CC(=O)OC3CCCCC3)c(C)n2n1,test_scaffolds
O=C(Oc1cccc(F)c1)c1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Oc1ccc(F)cc1)c1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Oc1ccccc1)c1cccc(N2CCCC2=O)c1,test_scaffolds
N#Cc1ccc(OC(=O)c2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2ccc(C(C)(C)C)cc2)c1,test_scaffolds
CN(Cc1cccc(F)c1)C(=O)Cc1c[nH]c2ccccc12,test_scaffolds
CN(Cc1cccc(F)c1)C(=O)CCN1C(=O)COc2ccccc21,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2C)c1C,test_scaffolds
Cc1cc(=O)oc2cc(OCC(=O)N(C)Cc3cccs3)ccc12,test_scaffolds
O=C(NCCCSc1ccccc1)c1ccc2[nH]cnc2c1,test_scaffolds
COCCc1ccc(OC(=O)c2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
COc1cc(C)ccc1OC(=O)c1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Oc1ccc(-n2cnnn2)cc1)c1cccc(N2CCCC2=O)c1,test_scaffolds
COc1ccc(CC(=O)NCc2ccccc2C)cc1F,test_scaffolds
O=C(NC1CCCCC1)C12CC3CC(C1)CC(n1cncn1)(C3)C2,test_scaffolds
CCCCCc1c(C)[nH]n(-c2nc(C)cc(C)n2)c1=O,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1cccc(OC(F)F)c1,test_scaffolds
CCOc1ncccc1C(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c(C)c1,test_scaffolds
CCC(C(=O)Nc1cccc(N2CCCC2=O)c1)c1ccccc1,test_scaffolds
O=C(CCC1CCCCC1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(OC(F)F)cc1,test_scaffolds
CSc1ccccc1C(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1cnc2ccccc2n1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c(C)c1,test_scaffolds
Cc1n[nH]c(SCC(=O)c2ccc(Br)cc2)n1,test_scaffolds
CSc1nc(C)c(CCOCc2ccc(F)cc2)c(=O)[nH]1,test_scaffolds
O=C(CSc1nc(-c2ccncc2)n[nH]1)Nc1ccc(Cl)cc1,test_scaffolds
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CC=CCC1,test_scaffolds
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CC1C,test_scaffolds
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CC=CCC1,test_scaffolds
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CC1C=CCC1,test_scaffolds
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1COc2ccccc2C1,test_scaffolds
O=C(CCNC(=O)c1ccco1)Nc1ccc(N2CCCC2=O)cc1,test_scaffolds
O=C(CCc1cccs1)Nc1ccc(N2CCCC2=O)cc1,test_scaffolds
OC(c1ccccc1)(c1ccccc1)c1ccncc1,test_scaffolds
O=c1[nH]c2ccc(S(=O)(=O)NCc3cccnc3)cc2[nH]1,test_scaffolds
CC(C)C(NC(=O)c1cccs1)C(=O)Nc1cccnc1,test_scaffolds
CC(CC(=O)Nc1cccnc1)NC(=O)c1ccccc1,test_scaffolds
CCOc1ccc(CC(=O)NCc2ccccc2C)cc1,test_scaffolds
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ccccc3C)ccc21,test_scaffolds
COc1cc(OC)c(OC)cc1CNC(=O)Cc1ccc(F)cc1,test_scaffolds
COc1cc(OC)c(OC)cc1CNC(=O)Cc1ccc(Cl)cc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NCc2ccccc2)cc1,test_scaffolds
O=C(CCn1c(=O)oc2ccccc21)Oc1cccc(F)c1,test_scaffolds
O=C(CCn1c(=O)oc2ccccc21)Oc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(OC(=O)CCn2c(=O)oc3ccccc32)cc1,test_scaffolds
Cc1cccc(OC(=O)CCn2c(=O)oc3ccccc32)c1,test_scaffolds
O=C(CCn1c(=O)oc2ccccc21)Oc1ccc(F)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2cc3ccccc3s2)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
Cc1ccc(OC(=O)CCn2c(=O)oc3ccccc32)cc1C,test_scaffolds
Cc1cc(C)cc(OC(=O)CCn2c(=O)oc3ccccc32)c1,test_scaffolds
COc1ccc2c(c1OC)C(=O)OC2Nc1cc(C)ccn1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NCc2cccc(Cl)c2)cc1,test_scaffolds
CN1CCc2c(C#N)c(N3CCOCC3)nc(NCCO)c2C1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OC)c(F)c2)s1,test_scaffolds
CN(C)C(=O)CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3,test_scaffolds
Cc1cc(OCC(=O)Nc2nc3c(ccc4ccccc43)s2)no1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)CCn2c(=O)oc3ccccc32)cc1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3s2)cc1,test_scaffolds
COc1cc(C)ccc1OC(=O)CCn1c(=O)oc2ccccc21,test_scaffolds
COc1ccc(NC(=O)Nc2nnc(C3CCCC3)s2)cc1,test_scaffolds
O=C(Cc1ccccc1)N1CCN(c2ccccn2)CC1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N(C)C(C)c2ccccc2)c1C,test_scaffolds
Cc1cc(NCCO)c2[nH]nc(-c3cccs3)c2n1,test_scaffolds
CCCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
CC(C)(C)CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
CCCCC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
CCCC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CC(C)(C)C)CC1,test_scaffolds
CCCC(=O)N1CCN(CC(=O)Nc2ccccc2CC)CC1,test_scaffolds
CCC(NC(=O)Cc1ccc(NC(C)=O)cc1)c1ccc(OC)cc1,test_scaffolds
CCC(NC(=O)c1cc(C(C)=O)c[nH]1)c1ccc(OC)cc1,test_scaffolds
O=C(NC1CCSc2ccccc21)c1cc2ccccc2[nH]1,test_scaffolds
COc1ccc(C(=O)NC2CCSc3ccccc32)cn1,test_scaffolds
CCCC(NC(=O)Cc1ccc(NC(C)=O)cc1)c1ccccc1,test_scaffolds
CCCC(NC(=O)c1nn(-c2ccccc2)cc1OC)c1ccccc1,test_scaffolds
CCCC(NC(=O)c1cc(C(C)=O)c[nH]1)c1ccccc1,test_scaffolds
CCCCc1n[nH]c(SCC(=O)Nc2ncccn2)n1,test_scaffolds
COc1ccc(OCCSc2nc(N)cc(=O)[nH]2)cc1,test_scaffolds
Cc1cnc(C(=O)NCCc2cccc(F)c2)cn1,test_scaffolds
Cc1ccc(S(=O)(=O)Cc2nc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
[H]N=c1n(CCC)c2ccccc2n1CC(=O)c1ccco1,test_scaffolds
CCCc1cc(=O)[nH]c(SCc2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
COC(=O)c1ccc2c(=O)[nH]c(CSc3nc(C)cs3)nc2c1,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1,test_scaffolds
Cn1c(=O)c2[nH]c(N3CCCCC3)nc2n(C)c1=O,test_scaffolds
CCN(CC)c1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2,test_scaffolds
CCCC1=C(C(=O)OCC)C(c2cccnc2)n2nc(C)nc2N1,test_scaffolds
Cc1cccc(OCCNC(=O)c2ccc3[nH]cnc3c2)c1,test_scaffolds
Cc1cccc(NC(=O)CN2CCN(C(=O)C(C)C)CC2)c1C,test_scaffolds
CCCCC(=O)N1CCN(CC(=O)Nc2cccc(C)c2C)CC1,test_scaffolds
CCCC(=O)N1CCN(CC(=O)Nc2cccc(C)c2C)CC1,test_scaffolds
CCC(=O)N1CCN(CC(=O)Nc2cccc(C)c2C)CC1,test_scaffolds
Cc1cccc(NC(=O)CN2CCN(C(=O)CC(C)(C)C)CC2)c1C,test_scaffolds
CC(C)C(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCCOc2ccc(C(C)(C)C)cc2)c1,test_scaffolds
CCOC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc(C)c1C,test_scaffolds
CCOC(=O)Cc1c(C)c2c(C)[nH]nc2oc1=O,test_scaffolds
O=c1[nH]c(CSc2nnnn2-c2ccccc2)nc2ccccc12,test_scaffolds
Cc1cccc(NC(=O)C23CC4CC(CC(O)(C4)C2)C3)n1,test_scaffolds
CN(Cc1ccc2c(c1)OCO2)C(=O)CCNC(=O)c1cccs1,test_scaffolds
Nc1cc(=O)[nH]c(SCn2nnc3ccccc3c2=O)n1,test_scaffolds
CC(NC(=O)CCC1CCCCC1)c1ccc(-n2cncn2)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)CSc2nc3ncccc3[nH]2)cc1,test_scaffolds
CSc1nc(=O)c2c3c(sc2[nH]1)CCCC3,test_scaffolds
Nc1nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)n[nH]1,test_scaffolds
COc1ccc(OCCSc2ncnc3nc[nH]c23)cc1,test_scaffolds
CC(C)NC(=O)CSc1nc(N)c(-c2ccccc2)c(=O)[nH]1,test_scaffolds
COc1ccccc1NC(=O)N(C)CCOc1ccccc1,test_scaffolds
CN(CCOc1ccccc1)C(=O)Nc1ccccc1,test_scaffolds
O=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2ccccn2)CC1,test_scaffolds
COc1cc(NC(=O)N2CCN(c3ccccn3)CC2)cc(OC)c1,test_scaffolds
Cc1cccc(NC(=O)N2CCN(c3ccccn3)CC2)c1,test_scaffolds
COc1ccccc1OCCSc1ncnc2nc[nH]c12,test_scaffolds
COc1ccccc1NC(=O)NC(C)CCc1ccco1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Nc1cccc(Cl)c1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1ccc(NC(=O)NCCn2c(C)nc3ccccc32)cc1,test_scaffolds
COc1ccccc1NC(=O)NCCn1c(C)nc2ccccc21,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Nc1ccc(F)cc1F,test_scaffolds
Cc1cccc(NC(=O)NCCn2c(C)nc3ccccc32)c1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Nc1ccccc1,test_scaffolds
O=C(Nc1ccc(F)cc1)N1CCN(c2ccccn2)CC1,test_scaffolds
O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccn2)CC1,test_scaffolds
Nc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n[nH]1,test_scaffolds
O=C(Nc1ccc(F)cc1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
COc1ccccc1NC(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
COc1ccccc1NC(=O)NCCc1cccc(F)c1,test_scaffolds
O=C(NCCOc1ccccc1)Nc1ccc(F)cc1,test_scaffolds
COc1ccccc1NC(=O)NCCOc1ccccc1,test_scaffolds
O=C(NCCOc1ccccc1)Nc1ccc(F)cc1F,test_scaffolds
O=C(NCCOc1ccccc1)Nc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)NCc2ccc3c(c2)OCCO3)cc1Cl,test_scaffolds
O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)c2ccccc2)CC1,test_scaffolds
Cc1ccc(NC(=O)NC2CCN(C(=O)c3ccccc3)CC2)cc1,test_scaffolds
Cc1cccc(NC(=O)NC2CCN(C(=O)c3ccccc3)CC2)c1,test_scaffolds
O=C(Nc1ccc(F)cc1)NC1CCSc2c(F)cccc21,test_scaffolds
O=C(Nc1ccc(F)cc1F)NC1CCSc2c(F)cccc21,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)NCCc2ccc(F)cc2)cc1,test_scaffolds
CC1CCCCC1NC(=O)Nc1ccc(S(N)(=O)=O)cc1,test_scaffolds
COc1ccccc1NC(=O)NC1CCC(C)CC1,test_scaffolds
COc1ccccc1OCCNC(=O)Nc1ccc(Cl)cc1,test_scaffolds
COc1ccccc1OCCNC(=O)Nc1ccccc1,test_scaffolds
Cc1ccnc(NC(=O)C23CC4CC(CC(O)(C4)C2)C3)c1,test_scaffolds
COc1ccccc1NC(=O)NCCc1ccccc1F,test_scaffolds
N#Cc1ccccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,test_scaffolds
Cc1n[nH]c(SCC(=O)c2ccc(F)cc2)n1,test_scaffolds
O=C(CSc1nc2ncccc2[nH]1)Nc1cccc(F)c1,test_scaffolds
Cn1cc(Br)cc1C(=O)NCc1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)c2cc(Br)cn2C)cc1,test_scaffolds
CCCCCNC(=O)CSc1nc2ccccc2o1,test_scaffolds
Cc1ccc(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)cc1,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc(OC)c2C#N)cc1OC,test_scaffolds
Nc1cc(=O)[nH]c(SCCOc2ccccc2)n1,test_scaffolds
OC(Cn1ccnc1)(c1ccccn1)C1CCCCC1,test_scaffolds
Cc1cccc(C)c1OCC(=O)N1CCCC(O)C1,test_scaffolds
Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccncc3)n[nH]2)c1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1)c1ccccc1,test_scaffolds
Cc1ccccc1S(=O)(=O)NCC(=O)c1ccccc1,test_scaffolds
Cc1nc(Nc2nc(=O)c3ccccc3[nH]2)nc2ccccc12,test_scaffolds
Cc1cc(CSc2nc3ccccc3[nH]2)c(O)c(C)n1,test_scaffolds
Cc1cc(NC(=O)c2sc3nc4c(cc3c2N)CCCC4)no1,test_scaffolds
Cc1ccccc1CNC(=O)COc1ccc2c(C)cc(=O)oc2c1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1,test_scaffolds
COc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1,test_scaffolds
Cc1ccc2[nH]c(SCC(=O)NCc3ccccc3F)nc2c1,test_scaffolds
N#Cc1c(N)nc(N)c(C#N)c1-c1ccc(Cl)cc1,test_scaffolds
Nc1nnnn1CC(=O)c1ccc(Br)cc1,test_scaffolds
O=C(CNS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccccc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cc(F)cc(F)c1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(N(C)C)c1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(N(C)C)cc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccc(C(N)=O)cc1,test_scaffolds
NC(=O)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1,test_scaffolds
CCc1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
CC(NC(=O)CCn1c(=O)oc2cc(Cl)ccc21)C1CC1,test_scaffolds
CC(C)NC(=O)c1cc2n(n1)C(C(F)(F)F)CC(c1ccco1)N2,test_scaffolds
CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=c1[nH]c2ccccc2c(-c2ccccc2)c1Sc1nnc[nH]1,test_scaffolds
Cc1nc2cc(NC(=O)CC34CC5CC(CC(O)(C5)C3)C4)ccc2o1,test_scaffolds
Cc1cc(=O)[nH]c(SCC(=O)c2c(C)[nH]c3ccccc23)n1,test_scaffolds
Cc1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1C,test_scaffolds
Cc1ccc(C(=O)NCCSc2ccccc2)s1,test_scaffolds
Cc1cc(C(=O)NCCSc2ccccc2)on1,test_scaffolds
CCc1n[nH]c(SC(C)c2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
COCc1cc(=O)[nH]c(N2CCN(Cc3ccccc3)CC2)n1,test_scaffolds
Cc1[nH]c2nc(C(=O)N3CCOCC3)nn2c(=O)c1C,test_scaffolds
CCOC(=O)c1cnc(N2CCN(C(=O)OCC)CC2)[nH]c1=O,test_scaffolds
COC(=O)Cc1cc(=O)n(-c2nc(C)cc(C)n2)[nH]1,test_scaffolds
Cc1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O,test_scaffolds
CN1CCc2nc(N)c(C#N)c(-c3ccccc3)c2C1,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc3c2CN(C)CC3)cc1,test_scaffolds
CN1CCc2nc(N)c(C#N)c(-c3ccccc3Cl)c2C1,test_scaffolds
CCC(Sc1n[nH]c(N)n1)C(=O)Nc1ccc(C)cc1C,test_scaffolds
Nc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)n[nH]1,test_scaffolds
Nc1nc(SCC(=O)Nc2ccccc2C(F)(F)F)n[nH]1,test_scaffolds
Cc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1Cl,test_scaffolds
COc1ccc2c(C)nc(Nc3nc(=O)c4ccccc4[nH]3)nc2c1,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc3c2CN(C)CC3)cc1OC,test_scaffolds
CCOc1ccc(-c2c(C#N)c(N)nc3c2CN(C)CC3)cc1,test_scaffolds
COc1cccc(-c2c(C#N)c(N)nc3c2CN(C)CC3)c1,test_scaffolds
CCOc1ccc(-c2c(C#N)c(N)nc3c2CN(C)CC3)cc1OC,test_scaffolds
CN1CCc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C1,test_scaffolds
COc1cccc(-c2c(C#N)c(N)nc3c2CN(C)CC3)c1OC,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc3c2CN(C)CC3)c(OC)c1,test_scaffolds
CN1CCc2nc(N)c(C#N)c(-c3ccc(Cl)c(Cl)c3)c2C1,test_scaffolds
CN1CCc2nc(N)c(C#N)c(-c3ccc(Cl)cc3Cl)c2C1,test_scaffolds
CN(Cc1cccc(Cl)c1)C(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
Cc1ccccc1CNC(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
Cc1n[nH]c(SCC(=O)Nc2c(Cl)cccc2Cl)nc1=O,test_scaffolds
COc1ccc(NC(=O)c2ccc(NC(=O)c3ccoc3)cc2)cc1,test_scaffolds
Cn1cc(Br)cc1C(=O)NCc1ccccc1F,test_scaffolds
COc1ccc(CNC(=O)c2cc(Br)cn2C)cc1,test_scaffolds
CCOc1ncccc1C(=O)N1CCN(C)CC1c1ccccc1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)N1CCCC(C(F)(F)F)C1,test_scaffolds
Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccccc2)cs1,test_scaffolds
Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2cccc(F)c2)cs1,test_scaffolds
COc1ccccc1Oc1ccc(NC(=O)c2ccncc2)cc1,test_scaffolds
CCOC(=O)c1sc2nc(N)c(C#N)cc2c1N,test_scaffolds
N#Cc1cc(C#N)c(SCC(=O)Nc2ccccn2)nc1N,test_scaffolds
CN1CCc2nc(N)c(C#N)c(-c3ccc(Cl)cc3)c2C1,test_scaffolds
N#Cc1cc(C#N)c(SCC(=O)c2ccc3ccccc3c2)nc1N,test_scaffolds
Cc1cccc2c(=O)[nH]c(CSc3ccccn3)nc12,test_scaffolds
CCOc1ccccc1-c1c(C#N)c(N)nc2c1CN(C)CC2,test_scaffolds
CN1CCc2nc(N)c(C#N)c(-c3ccccc3F)c2C1,test_scaffolds
CCCN1CCc2nc(N)c(C#N)c(-c3ccc(OC)cc3)c2C1,test_scaffolds
COc1cc2nc(CSc3ncn[nH]3)[nH]c(=O)c2cc1OC,test_scaffolds
O=c1[nH]c(CSc2ccccn2)nc2ccccc12,test_scaffolds
O=C(CCOc1ccccc1)Nc1cc(F)cc(F)c1,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3cc(F)cc(F)c3)CC2=O)cc1,test_scaffolds
CCC(C(=O)N1CCN(c2ccccn2)CC1)c1ccccc1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cc(F)cc(F)c1,test_scaffolds
Cc1n[nH]c(SCc2cccc3ccccc23)n1,test_scaffolds
Cn1c(=O)c2[nH]c(NCCc3ccccc3)nc2n(C)c1=O,test_scaffolds
COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3nc(N)c4ccccc4n3)nn12,test_scaffolds
Cc1ccc(CN(C)C(=O)COC(=O)c2nc3nccc(C)n3n2)o1,test_scaffolds
CCSc1nnc(C2COc3ccccc3O2)n1-c1ccccc1,test_scaffolds
Nc1ncnc2c(C3OC(CO)C(O)C3O)[nH]nc12,test_scaffolds
CC(C)Cc1n[nH]c(SCC(=O)c2ccccc2)n1,test_scaffolds
COc1ccc(C(=O)CSc2nc(C)n[nH]2)cc1C,test_scaffolds
Nc1cc(=O)[nH]c(SCCOc2ccc(Cl)cc2)n1,test_scaffolds
COc1ccccc1-c1c(C#N)c(N)nc2c1CCCC2,test_scaffolds
CCOC(=O)C1=C(COC(=O)c2c(C)noc2C)NC(=O)NC1,test_scaffolds
Nc1nc(COC(=O)c2ccc(-n3cncn3)cc2)nc2ccccc12,test_scaffolds
O=C(CSc1nnc(-c2ccc[nH]2)o1)c1ccc(O)cc1O,test_scaffolds
CC(Sc1nnc(-c2ccc[nH]2)o1)C(=O)N1CCCC1,test_scaffolds
Cc1ccc(OCCOC(=O)c2csc(S(N)(=O)=O)c2)cc1,test_scaffolds
NS(=O)(=O)c1cc(C(=O)OCCOc2ccccc2)cs1,test_scaffolds
O=C(Cn1nc(-c2ccco2)oc1=O)c1ccc2c(c1)OCO2,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2cccc(Cl)c2N)no1,test_scaffolds
Cc1ccc(C)c(NC(=O)C(C)Sc2nnc(-c3ccc[nH]3)o2)c1,test_scaffolds
COC(=O)CCNC(=O)CSc1cc(C)c2ccccc2n1,test_scaffolds
COc1ccc(Cl)cc1Cn1cnc2c(cnn2C)c1=O,test_scaffolds
CC(C)CNC(=O)C(C)Sc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)CCn1c(=O)oc2ccccc21,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(OC(F)F)c(Cl)c1,test_scaffolds
Nc1cc(F)ccc1C(=O)OCC(=O)NCc1ccco1,test_scaffolds
Cc1cc(C(=O)OCC(=O)c2ccc(S(C)(=O)=O)cc2)c(C)o1,test_scaffolds
Cc1ccc(-c2c(C#N)c(N)nc(SCCO)c2C#N)cc1,test_scaffolds
N#CCOc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
COc1ccccc1CC(=O)NCc1ccccc1C,test_scaffolds
Cc1ccccc1CNC(=O)Cc1ccc(F)cc1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2C)c1C,test_scaffolds
CCOc1ncccc1C(=O)Nc1ccccc1N1CCCC1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(Cl)c(OC)c(OC)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(C(=O)OC)cc2)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccc(C(C)=O)cc2)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2cccc(Cl)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(OC(C)C)cc2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(OC)cc2OC)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(NC(C)=O)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(OC(C)=O)cc2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(OC)ccc2OC)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(COC)cc2)s1,test_scaffolds
C#CCNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1nc(Nc2ccc(C(N)=O)cc2)c2c3c(sc2n1)CCCC3,test_scaffolds
CC(C)Nc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,test_scaffolds
CC(C)CCNc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,test_scaffolds
COC(=O)C(c1ccccc1)N1CCc2ccccc2C1,test_scaffolds
COC(=O)C(c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1ccc(-c2nc(C)sc2CC(=O)Nc2ccn(C)n2)cc1,test_scaffolds
COc1ccc(-c2nnc(C(C)Sc3nc(C(C)C)n[nH]3)o2)cc1,test_scaffolds
Cc1cccc2c(=O)[nH]c(CSc3nc(C(C)C)n[nH]3)nc12,test_scaffolds
CCCn1nnnc1CSc1nc2cc(Cl)ccc2[nH]1,test_scaffolds
Cc1ccn2cc(C(=O)OCc3cc(=O)n4ccccc4n3)nc2c1,test_scaffolds
N#Cc1ccc(OCc2cc(=O)n3ccsc3n2)c(Cl)c1,test_scaffolds
N#Cc1ccc(OCC(=O)c2ccc[nH]2)c(Cl)c1,test_scaffolds
Cc1csc2nc(COc3ccc(C#N)cc3Cl)cc(=O)n12,test_scaffolds
O=C(CSc1n[nH]c(=O)n1C1CC1)N1CCCCC1,test_scaffolds
O=C(CSc1n[nH]c(=O)n1C1CC1)c1ccc[nH]1,test_scaffolds
Cc1cccc(-c2nnc(C(C)Sc3n[nH]c(=O)n3C3CC3)o2)c1,test_scaffolds
Cc1cccnc1NC(Nc1ncccc1C)c1cccnc1,test_scaffolds
N#Cc1c(N)nc2c(c1-c1cccs1)CCCC2,test_scaffolds
COc1nc(N)c(C#N)c(-c2ccccc2)c1C#N,test_scaffolds
O=C(CC1CCCC1)N1CCC(c2nc(C3CCCC3)no2)C1,test_scaffolds
O=C(C1CCCO1)N1CCc2nc(N3CCCC3)[nH]c(=O)c2C1,test_scaffolds
O=C(C1CCCCC1)N1CCC(c2nnc3n2CCCCC3)CC1,test_scaffolds
CCCc1cc(=O)[nH]c(SCC(=O)N2C(C)COCC2C)n1,test_scaffolds
C=CCNC(=O)Cn1c(C2CCCO2)cc2cccnc21,test_scaffolds
C=CCNC(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1,test_scaffolds
C=CCS(=O)(=O)N1CC(c2cccnc2)C2(CCCC(=O)N2)C1,test_scaffolds
CC(=O)N1CCC(c2nn(CCNC(=O)C3CC3)c3ncccc23)C1,test_scaffolds
CC(=O)N1CCC(c2ncc3c(n2)CCN(C(=O)C2CCC2)C3)CC1,test_scaffolds
CC(=O)N1CCCC(c2cc3cccnc3n2CC(=O)N(C)C)C1,test_scaffolds
CC(=O)N1CCCC2C1C(c1ccc(F)cc1)CN2C(=O)C1CC1,test_scaffolds
COc1ccc(C2CN(C(=O)C3CC3)C3CCCN(C(C)=O)C23)cc1,test_scaffolds
CC(=O)N1CCc2nc(C3CCCCN3C(=O)C3CC3)nc(O)c2C1,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)c3cc4c([nH]c3=O)CCC4)ccc21,test_scaffolds
CC(=O)Nc1nc(C(=O)Nc2ccccc2N2CCOCC2)cs1,test_scaffolds
Nc1nc(N)nc(SCC(=O)NCCc2c[nH]c3ccccc23)n1,test_scaffolds
CC1CCCN(C(=O)COc2ccc(Cl)cc2C(N)=O)C1,test_scaffolds
NC(=O)c1cc(Cl)ccc1OCc1cc(=O)n2ccsc2n1,test_scaffolds
CC1CCCCN1C(=O)COc1ccc(Cl)cc1C(N)=O,test_scaffolds
NC(=O)c1cc(Cl)ccc1OCC(=O)c1ccc[nH]1,test_scaffolds
N#Cc1ccc(OCCOc2ccc(Cl)cc2C(N)=O)cc1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccc(Cl)cc1C(N)=O,test_scaffolds
Brc1cnc2[nH]cc(Br)c2c1,test_scaffolds
Cc1cc(N)nc(SCC(=O)N2CCN(c3ccccn3)CC2)n1,test_scaffolds
CCNC(=O)Nc1nc(NC(=O)NCC)nc(-c2ccccc2)n1,test_scaffolds
CC(Oc1ccc(F)cc1)C(=O)N1CCCc2c(cnn2C)C1,test_scaffolds
COc1ccccc1OC(C)C(=O)N1CCCc2c(cnn2C)C1,test_scaffolds
CC(C(=O)N1CCn2cnnc2C1)n1nnc2ccccc21,test_scaffolds
CC(C(=O)Nc1nc(-c2cccnc2)cs1)n1ccnc1,test_scaffolds
CC(C)(C)C(=O)N1CCC(c2nnc(-c3ccsc3)o2)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCCC(c2cc3cccnc3[nH]2)C1,test_scaffolds
CC(C)(C)C1CCc2nc(NC(=O)C(C)(C)n3cncn3)sc2C1,test_scaffolds
Cn1nc(C(=O)Nc2nc3c(s2)CC(C(C)(C)C)CC3)ccc1=O,test_scaffolds
CC(C)(C)CC(=O)N1CCCC1c1n[nH]cc1-c1ccncc1,test_scaffolds
CC(C)(C)NC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CC(C)(C)NC(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1,test_scaffolds
CC(C)(C)c1nc2ccccc2c2nn(CC(=O)NC3CC3)c(=O)n12,test_scaffolds
CC(C)C(=O)N1CCC(Cc2nc(O)cc(-c3ccsc3)n2)CC1,test_scaffolds
CC(C)C(=O)N1CCCC(c2cc3cccnc3[nH]2)C1,test_scaffolds
CC(Cn1c(C(F)(F)F)cc2cccnc21)NC(=O)C(C)C,test_scaffolds
COc1ccc(-c2c(C)c(C)nc(N)c2C#N)cc1OC,test_scaffolds
CCc1nc(N)c(C#N)c(-c2ccc(O)c(OC)c2)c1C,test_scaffolds
COc1ccc(-c2cc(C)nc(N)c2C#N)cc1OC,test_scaffolds
COc1ccccc1-c1c(C)c(C)nc(N)c1C#N,test_scaffolds
CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3C)ccc1O,test_scaffolds
CCCc1cc(-c2ccc(O)c(OCC)c2)c(C#N)c(N)n1,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc3c2C(C)CCC3)cc1,test_scaffolds
COc1ccc2nc(N3CCCCC3)c(C#N)cc2c1,test_scaffolds
COc1ccc2nc(N3CCC(C)CC3)c(C#N)cc2c1,test_scaffolds
Cc1oc(-c2ccco2)nc1CN1CCCN(c2ccccc2)CC1,test_scaffolds
CN(Cc1nc(-c2cccs2)no1)Cc1nc2c(s1)CCCC2,test_scaffolds
CCC(C)n1ncc2[nH]c(-c3cccn3-c3cccnc3)nc21,test_scaffolds
c1cc(-c2cncnc2)cc(-c2ccn(CCCN3CCOCC3)n2)c1,test_scaffolds
C=C(C)Cn1cnc2c(=O)[nH]c(Nc3ccc(Cl)cc3)nc(=O)c21,test_scaffolds
CSc1nnc(CCNC(=O)c2ccco2)n1-c1ccc(F)cc1,test_scaffolds
Cc1nc2sccn2c1-c1nc(-c2ccccn2)no1,test_scaffolds
Cc1cc(CNc2ccc(-c3nc(Cc4ccccc4)no3)cn2)no1,test_scaffolds
O=C(c1cc(Cl)c[nH]c1=O)N1CCC(n2cc(C3CC3)nn2)CC1,test_scaffolds
CCCOC1CCCN(c2nccc(-c3c(C)nn(CC)c3C)n2)C1,test_scaffolds
Cc1ccc(C(=O)N2CCNC(=O)C2Cc2ccccc2)c(F)c1F,test_scaffolds
Cc1cc(NC(=O)Cn2ncc(N3CCCCC3)cc2=O)no1,test_scaffolds
Clc1ccsc1-c1nc(-c2cnccn2)no1,test_scaffolds
Fc1cccc(CCN(Cc2ccccn2)CC2CCCO2)c1,test_scaffolds
COc1ccccc1-c1c(C#N)c(N)nc(SCC#N)c1C#N,test_scaffolds
Cc1cc(O)nc(C2CCCN2C(=O)Cc2ccccn2)n1,test_scaffolds
CN1CCc2c(c(N3CCCCC3)nc3n[nH]c(N)c23)C1,test_scaffolds
Cc1cc(NC(=O)CCn2c(C(F)F)cc3cccnc32)nn1C,test_scaffolds
O=C(Nc1cccc(Cl)c1)N1CCN(c2ccccn2)CC1,test_scaffolds
Cc1cc(C2CCCCCN2C(=O)c2cnccn2)no1,test_scaffolds
Cc1cc(C(=O)N2CCC(c3cc4cccnc4c(O)n3)CC2)on1,test_scaffolds
Cc1cc(C2CCCCCN2C(=O)c2ccccc2F)on1,test_scaffolds
Cc1cc(-c2cn(C)nc2C2CCCCN2C(=O)C2CCC2)on1,test_scaffolds
CC(=O)N1CCC(c2[nH]ncc2-c2cc(C)no2)CC1,test_scaffolds
Cc1cc(-c2cnc(C)nc2C2CCCN2C(=O)C(C)(C)C)on1,test_scaffolds
Cc1cc2cc(C(F)(F)F)nc-2n(CC(=O)NC2CC2)c1,test_scaffolds
Cc1cnc2[nH]c(C3CCN(C(=O)c4snnc4C)CC3)cc2c1,test_scaffolds
Cc1cc2cc(NC(=O)CC(C)n3cncn3)ccc2n1C,test_scaffolds
Cc1cc2ccccc2n1CC(=O)NC(C)c1cccnc1,test_scaffolds
Cc1cc2n(n1)C(C(F)F)CC(C1CCCN(C(=O)C3CC3)C1)N2,test_scaffolds
Cc1cc2nc(C3CCCN(Cc4cccnc4)C3)cc(N)n2n1,test_scaffolds
Cc1cc2nc(C(C)NC(=O)C3CCCC3)cc(O)n2n1,test_scaffolds
Cc1cc2ncc3c(n2n1)CC1CCC3N1Cc1ccccc1,test_scaffolds
Cc1cc2nccc(C3CCCCN3C(=O)c3ccccn3)n2n1,test_scaffolds
Cc1cc2nccc(C3CCCN3CC(=O)Nc3cc(C)on3)n2n1,test_scaffolds
Cc1ccc(=O)n(CC(=O)NCc2cc(O)nc(N3CCCC3)n2)n1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(-c3cccc(F)c3)cc2)c(=O)n1C,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(CCc3ccncc3)c2)c(=O)n1C,test_scaffolds
Cc1ccc(C)c(C(NC(=O)Cn2nc(C)nc2C)c2ccncc2)c1,test_scaffolds
Cc1ccc(C(C)C)c(OCCNC(=O)Cc2c(C)noc2C)c1,test_scaffolds
Cc1ccc(F)c(S(=O)(=O)Nc2cccc(-c3nncn3C)c2)c1,test_scaffolds
Cc1ccc(C(=O)NCc2nnc(-c3ccc(C)nc3)o2)cc1,test_scaffolds
COCCN(CC#Cc1ccccc1)C(=O)c1cc(C)nc(N)n1,test_scaffolds
CCN(CC)c1ncccc1CNC(=O)Cn1cncn1,test_scaffolds
Cc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C,test_scaffolds
Cc1cc(-c2cccc(Br)c2)c(C#N)c(N)n1,test_scaffolds
C=CCC(O)(CC=C)CNC(=O)c1cc(C)nc2cc(C)ccc12,test_scaffolds
COc1ccc(-c2noc(C(C)n3cccn3)n2)c(OC)c1,test_scaffolds
CCn1c(-c2cccc(-c3cc[nH]n3)c2)nc2cc(C(=O)OC)cnc21,test_scaffolds
CCN(CC)c1ncc(OC)c(-c2ccnn2C)n1,test_scaffolds
Cc1ncsc1C(=O)NCc1cccnc1N1CCOCC1,test_scaffolds
CN(C)c1ncccc1CNC(=O)c1ccnn1C,test_scaffolds
CCCc1noc(C(C)n2cnc3ccccc3c2=O)n1,test_scaffolds
COc1ccccc1CCC(=O)NCc1nc(C)cc(C)n1,test_scaffolds
CN1CCN(C(=O)c2nc3ncccn3n2)CC1=O,test_scaffolds
CCn1cnnc1CN(C)c1ccc(-c2nc(C)no2)cn1,test_scaffolds
Cn1cc(-c2nc(-c3cnccn3)no2)c2ccccc21,test_scaffolds
COCc1noc(-c2ccc(NCCc3cccnc3)nc2)n1,test_scaffolds
O=C1NCCN(C(=O)c2cc(F)cc(F)c2)C1Cc1ccccc1,test_scaffolds
CCn1nc(C)c(-c2ccnc(N3CCCC(CO)C3)n2)c1C,test_scaffolds
Cn1ccnc1C(O)CNC(=O)c1n[nH]c2ccccc12,test_scaffolds
Cc1sc(C(=O)N2CCNC(=O)C2)c(-n2c(C)ccc2C)c1C,test_scaffolds
Cc1nccn1-c1ccc(NC(=O)c2cn3ccccc3n2)cc1,test_scaffolds
CCn1cncc1-c1nc2c(cnn2Cc2ccncc2)[nH]1,test_scaffolds
CCCC(NC(=O)c1cccn1C)c1ccccc1,test_scaffolds
CC1(C)CC(c2nc3c(cnn3Cc3cccc(F)c3)[nH]2)CCO1,test_scaffolds
CC(C)n1cc(-c2nc3c(cnn3Cc3ccco3)[nH]2)cn1,test_scaffolds
CCCN1CC(NC(=O)Cc2c(C)noc2C)CC1=O,test_scaffolds
CC(Cc1cccs1)NC(=O)c1ccc(S(N)(=O)=O)cc1,test_scaffolds
C=C(C)CNc1ccc(C(=O)N(CC)Cc2nccn2C)cn1,test_scaffolds
c1cncc(Cc2noc(C3Cc4ccccc4C3)n2)c1,test_scaffolds
CNc1cc(-c2nc(-c3cnccc3C)no2)ccn1,test_scaffolds
CCOc1ccc(-c2c(C#N)c(N)nc(OC)c2C#N)cc1OC,test_scaffolds
COc1nc(N)c(C#N)c(-c2ccc(SC)cc2)c1C#N,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc(OC)c2C#N)c(OC)c1OC,test_scaffolds
COc1nc(N)c(C#N)c(-c2cccc(Cl)c2Cl)c1C#N,test_scaffolds
CCOc1nc(N)c(C#N)c(-c2cccc(Cl)c2)c1C#N,test_scaffolds
COc1cccc(-c2c(C#N)c(N)nc(OC)c2C#N)c1,test_scaffolds
CCOc1nc(N)c(C#N)c(-c2cccc(OC)c2)c1C#N,test_scaffolds
COc1cccc(-c2c(C#N)c(N)nc(OC)c2C#N)c1OC,test_scaffolds
COc1cc(OC)c(-c2c(C#N)c(N)nc(OC)c2C#N)c(OC)c1,test_scaffolds
O=C(CCCNC(=O)c1cccs1)Nc1nccs1,test_scaffolds
COC(=O)c1ccc(NC(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCNC(=O)c2cccs2)c1,test_scaffolds
NC(=O)c1ccc(NC(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccc(F)c(F)c1F,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1cc(F)ccc1F,test_scaffolds
Cc1csc(NC(=O)CCCNC(=O)c2cccs2)n1,test_scaffolds
O=C(CCCNC(=O)c1ccco1)Nc1cccc2c1CCCC2,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccc(OC(F)F)cc1,test_scaffolds
CC1(C(=O)NCc2ccc(Cl)cc2)CC1(Cl)Cl,test_scaffolds
CC1(C(=O)NCc2ccccc2)CC1(Cl)Cl,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1nccs1,test_scaffolds
CC1(C(=O)NCc2cccc(Cl)c2)CC1(Cl)Cl,test_scaffolds
COc1ccc(CNC(=O)C2(C)CC2(Cl)Cl)cc1,test_scaffolds
Cc1ccc(CNC(=O)C2(C)CC2(Cl)Cl)cc1,test_scaffolds
N#Cc1ccccc1COC(=O)c1ccccc1N1CCCC1=O,test_scaffolds
CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1NCC(C)O,test_scaffolds
c1ccc2c(c1)oc1c(NCCN3CCOCC3)ncnc12,test_scaffolds
c1nc(NCCN2CCOCC2)c2c3c(sc2n1)CCCC3,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(Cl)cc1,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(Br)cc1,test_scaffolds
CC1(C)Cc2c(C#N)c(N3CCOCC3)nc(-c3ccccc3)c2CO1,test_scaffolds
CC1Cc2cc(C(=O)CCN3CCOCC3)ccc2O1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Oc2ccc(C#N)cc2Cl)cc1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)Oc2ccc(C#N)cc2Cl)cc1,test_scaffolds
N#Cc1ccc(OC(=O)CCn2c(=O)oc3ccccc32)c(Cl)c1,test_scaffolds
N#Cc1ccc(OC(=O)c2cccc(N3CCCC3=O)c2)c(Cl)c1,test_scaffolds
CNC(=O)c1ccccc1NC(=O)c1c(C)noc1C,test_scaffolds
Cc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
Cc1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1,test_scaffolds
Cc1ccc(CNc2nc(CCc3c(C)n[nH]c3C)cc(=O)[nH]2)cc1,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCCc3c(cnn3C)C2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CC3CC(NC(=O)C(C)C)C3C2)cc1,test_scaffolds
Cc1ccc(C(NC(=O)Cn2ccnc2)c2ccncc2)cc1C,test_scaffolds
Cc1ccc(C2CCCN2C(=O)C(C)Cn2cncn2)cc1C,test_scaffolds
Cc1ccc(C2CCCN2C(=O)CCC2CCCO2)cc1C,test_scaffolds
Cc1ccc(NC(=O)CN2CCOCC2)cc1Cl,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)Cn1nc2c(cc1=O)COC2C,test_scaffolds
Cc1ccc(-c2nnc(C3CCN(C(=O)C(C)(C)C)CC3)o2)cn1,test_scaffolds
Cc1ccc(-c2nnc(C3CCN(C(=O)C4CCC4)CC3)o2)cn1,test_scaffolds
COCC(=O)N1CCC(c2nnc(-c3ccc(C)nc3)o2)CC1,test_scaffolds
Cc1ccc(-c2nnc(CNC(=O)C3CCCCC3)o2)cn1,test_scaffolds
Cc1ccc(-c2nnc(CNC(=O)COc3ccccc3F)o2)cn1,test_scaffolds
Cc1ccc(-c2nnc(CNC(=O)Cn3nc(C)c(C)c3C)o2)cn1,test_scaffolds
Cc1ccc(-c2nnc(CNC(=O)c3ccc(F)c(F)c3)o2)cn1,test_scaffolds
Cc1ccc(-c2nnc(CNC(=O)c3ccc(F)cc3)o2)cn1,test_scaffolds
Cc1ccc(-c2nnc(CNC(=O)c3cccc(Cl)c3)o2)cn1,test_scaffolds
Cc1ccc(-c2nnc(CNC(=O)c3cccc(F)c3)o2)cn1,test_scaffolds
Cc1ccc(-c2nnc(CNC(=O)c3ccccc3)o2)cn1,test_scaffolds
Cc1ccc(-c2nnc(CNC(=O)c3ccccc3F)o2)cn1,test_scaffolds
COc1cc2c(cc1OC)C(C(C)C)NC(c1ccc(C)cn1)C2,test_scaffolds
Cc1ccc(-c2cc(N)c(=O)n(CC(=O)NCC3CC3)n2)o1,test_scaffolds
Cc1ccc(C(=O)NCc2nnc(-c3scnc3C)o2)s1,test_scaffolds
Cc1ccc(CN2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)s1,test_scaffolds
Cc1ccc(CN2CCc3nc(C(C)C)[nH]c(=O)c3CC2)s1,test_scaffolds
Cc1nc2c(c(=O)[nH]1)CCN(Cc1ccc(C)s1)CC2,test_scaffolds
COCC(=O)NCC1CCC(c2nnc(-c3ccc(C)s3)o2)CC1,test_scaffolds
Cc1ccc2c(C)c(C(=O)NCCCc3cn[nH]c3)oc2c1,test_scaffolds
CCc1csc(CNC(=O)c2ccc(N3CCCC3)nc2)n1,test_scaffolds
Clc1cccc2c1CCN(Cc1nc(CC3CC3)no1)C2,test_scaffolds
C=C(C)CNc1ccc(C(=O)NCc2nc(CC)cs2)cn1,test_scaffolds
CCc1csc(CNC(=O)c2ccc(NC)nc2)n1,test_scaffolds
COC(C)CN(C)C(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
CN(CCc1ccccc1)Cc1nc(-c2cnccn2)no1,test_scaffolds
C=CCN1CC(C(=O)N2CCN(c3ncccc3C#N)CC2)CC1=O,test_scaffolds
CN(CCN1CCOCC1)Cc1nc(-c2ccc3c(c2)OCO3)no1,test_scaffolds
COc1cc(F)ccc1CN1CCCC(N2CCOCC2)C1,test_scaffolds
O=C(c1ccc(N2CCCC2)nc1)N1CCC(Cn2cccn2)CC1,test_scaffolds
C=CCN1CC(C(=O)NCc2nnc3n2CCC3)CC1=O,test_scaffolds
Cc1nonc1CN(C)C(=O)c1ccccc1-c1ncc[nH]1,test_scaffolds
O=S(=O)(Cc1ccccc1)N1CCCC(N2CCOCC2)C1,test_scaffolds
CN1CC(NC(=O)C(c2ccccc2)c2ccccc2)CC1=O,test_scaffolds
CCc1nnc(SCC(=O)N2CCC(O)(c3ccccc3)C2)o1,test_scaffolds
CC(C)Nc1ccc(C(=O)N2CCC(CCn3cccn3)CC2)cn1,test_scaffolds
O=C(NCC1CC(=O)N(C2CC2)C1)c1ccc(C2CCCO2)s1,test_scaffolds
Cc1cccn2cc(C(=O)Nc3ccc(-n4ccnc4C)cc3)nc12,test_scaffolds
Cc1nnc(CN(C)Cc2nc(-c3ccc(Cl)cc3)oc2C)o1,test_scaffolds
O=C1NCCN(C(=O)c2cccc(F)c2F)C1Cc1ccccc1,test_scaffolds
Cc1ccn(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)n1,test_scaffolds
CN(Cc1cccnc1)Cc1cc(-c2ccccc2F)n[nH]1,test_scaffolds
CC(=O)c1ccn(CC(=O)Nc2ccnn2CC2CCCCC2)n1,test_scaffolds
CC(=O)c1ccc(C(=O)NCc2csc(C)n2)cc1,test_scaffolds
C=CCc1ccccc1OCC(O)CN1CCOCC1,test_scaffolds
Cc1nn(CCO)c(C)c1-c1nc2c([nH]1)c(C)nn2-c1ccccc1,test_scaffolds
N#CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
Cc1ccc2cc3c(nc2c1C)OC(=O)N(C1CCC1)C3,test_scaffolds
Cc1cccc(C(=O)NCc2nnc(-c3ccc(C)nc3)o2)c1,test_scaffolds
Cc1cccc(CN2CCN(S(C)(=O)=O)CC2)c1,test_scaffolds
Cc1cccc(OCC(=O)N2CCN(Cc3ccncc3)CC2)c1,test_scaffolds
Cc1cccc(-c2nn3c(=O)cc(-c4cnc(C)nc4C)[nH]c3c2C)c1,test_scaffolds
Cc1cccc(CN(C)Cc2nc3ccccc3[nH]2)n1,test_scaffolds
Cc1cccc(CN2CCCC(c3cc(N)n4nc(C)cc4n3)C2)n1,test_scaffolds
Cc1cccc(NC(=O)Cn2nc3n(C)c4ccccc4n3c2=O)n1,test_scaffolds
Cc1ccc(-c2nnc(CNC(=O)c3ccccc3C)o2)cn1,test_scaffolds
Cc1ccccc1CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
Cc1ccccc1CNc1nc(CCc2c(C)n[nH]c2C)cc(=O)[nH]1,test_scaffolds
Cc1cc(-c2cc(=O)n(Cc3ccccc3C)nc2-c2ccco2)on1,test_scaffolds
Cc1cc(CNC(=O)C(C)Cn2ccc(C)n2)on1,test_scaffolds
COc1ccc2[nH]c(=O)c(CNc3c(C)cc[nH]c3=O)cc2c1,test_scaffolds
COc1ccc2cc(CNc3c(C)cc[nH]c3=O)c(=O)[nH]c2c1,test_scaffolds
Cc1ccnn1CCNC(=O)C1Oc2ccccc2O1,test_scaffolds
Cc1ccsc1CN1CCCC(c2noc(-c3cnccn3)n2)C1,test_scaffolds
Cc1ccsc1CN1CCc2nc(-c3ccncc3)[nH]c(=O)c2C1,test_scaffolds
Cc1nc2c(c(=O)[nH]1)CCN(Cc1sccc1C)CC2,test_scaffolds
Cc1cn(CC(=O)N2CCC(Oc3ccc(F)cc3)CC2)nn1,test_scaffolds
COc1cccc(N2CC(NC(=O)Cn3cc(C)nn3)CC2=O)c1,test_scaffolds
COc1ccccc1N1CC(NC(=O)Cn2cc(C)nn2)CC1=O,test_scaffolds
Cc1cnc(C(=O)N2CCCC2c2ccnc3ncnn23)cn1,test_scaffolds
Cc1cnc(C(=O)NCCn2ncc(-c3ccncc3)c2C2CC2)cn1,test_scaffolds
Cc1cnc(-c2nc(C3CCCN(Cc4cccs4)C3)no2)cn1,test_scaffolds
Cc1cnc(NC(=O)c2c(C)nnn2-c2ccc(F)cc2)s1,test_scaffolds
COc1ccc(OCC(C)NC(=O)c2cnn3cc(C)cnc23)cc1,test_scaffolds
COc1ccc(CCCNC(=O)c2cnn3cc(C)cnc23)cc1,test_scaffolds
Cc1cnc2cc(C3CCN(C(=O)c4cccnc4)CC3)[nH]c2n1,test_scaffolds
Cc1cnccc1-c1cnn(CCNC(=O)c2ccccn2)c1C1CC1,test_scaffolds
Cc1csc(C(Cc2ccsc2)NC(=O)Cc2ccccn2)n1,test_scaffolds
Cc1csc(C(Cc2ccsc2)NC(=O)c2c(C)noc2C)n1,test_scaffolds
COc1ccc(CNC(Cc2ccsc2)c2nc(C)cs2)cc1,test_scaffolds
Cc1csc(C(Cc2ccsc2)NCc2cccc(F)c2)n1,test_scaffolds
COc1cccc(CNC(Cc2ccsc2)c2nc(C)cs2)c1,test_scaffolds
Cc1csc(C(Cc2ccsc2)NCc2ccccc2F)n1,test_scaffolds
COc1ccccc1CNC(Cc1ccsc1)c1nc(C)cs1,test_scaffolds
Cc1csc2c(=O)n3c(nc12)CCN(Cc1ccccn1)CC3,test_scaffolds
Cc1csc2ncc(C(=O)NCCSc3nccn3C)c(=O)n12,test_scaffolds
Cc1nc(=O)c2cccnc2n1C1=CCN(C(=O)c2ccccn2)CC1,test_scaffolds
Cc1csc(=O)n1CCC(=O)OCc1cc(-c2ccco2)on1,test_scaffolds
Nc1cc(F)ccc1NC(=O)CCOc1ccccc1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2cc(N)ccc2F)c1,test_scaffolds
Nc1cc(NC(=O)CCOc2ccccc2F)ccc1F,test_scaffolds
COc1ccc(N)cc1NC(=O)CN1CCOCC1,test_scaffolds
COc1ccc(OCCC(=O)Nc2cccc(N)c2)cc1,test_scaffolds
Cc1c(N)cccc1C(=O)NCCc1cccs1,test_scaffolds
Nc1cccc(NC(=O)CCOc2ccc(F)cc2)c1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cccc(N)c1,test_scaffolds
Nc1cc(NC(=O)CCn2cncn2)ccc1Cl,test_scaffolds
O=C1Nc2c(N3CCCC3)ccc(Cl)c2C1=O,test_scaffolds
COc1ccc(N)cc1NC(=O)C(C)N1CCOC(C)C1,test_scaffolds
Nc1cc(Cl)ccc1NC(=O)CCn1cncn1,test_scaffolds
Cc1cccc(C(=O)NCCc2cccs2)c1N,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccccc1N,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccccc2N)c1,test_scaffolds
Cc1ccoc1C(=O)Nc1nc2ccc(N)cc2s1,test_scaffolds
Nc1cc(NC(=O)CCOc2cccc(F)c2)ccc1F,test_scaffolds
Nc1ccc(F)c(NC(=O)CCOc2cccc(F)c2)c1,test_scaffolds
Cc1c(N)cccc1C(=O)N1CCCc2ccccc21,test_scaffolds
Nc1cc(Cl)ccc1NC(=O)CCOc1ccccc1,test_scaffolds
Nc1ccc(F)c(NC(=O)CCOc2ccccc2)c1,test_scaffolds
COc1cc(N)ccc1NC(=O)CCOc1ccccc1,test_scaffolds
Nc1ccccc1NC(=O)CCOc1cccc(F)c1,test_scaffolds
Nc1ccc(Cl)c(C(=O)NCCc2cccs2)c1,test_scaffolds
Cc1cc(N)ccc1NC(=O)CCOc1cccc(F)c1,test_scaffolds
Nc1ccc(Cl)c(C(=O)N2CCCc3ccccc32)c1,test_scaffolds
Cc1ccccc1OCCC(=O)Nc1cccc(N)c1C,test_scaffolds
NCC(c1c(F)cccc1F)N1CCc2ccccc2C1,test_scaffolds
Cc1ccc(N)cc1NC(=O)CCOc1ccc(F)cc1,test_scaffolds
Nc1cccc(Cl)c1N1CCN(c2ncccn2)CC1,test_scaffolds
O=C(OCC(=O)c1ccc[nH]1)c1csc(-c2cccs2)n1,test_scaffolds
Nc1ccccc1CC(=O)Nc1ccc2c(c1)CCC2,test_scaffolds
N#Cc1ccccc1OCCC(=O)Nc1cccc(N)c1,test_scaffolds
Nc1ccccc1NC(=O)CCN1CCCCCC1=O,test_scaffolds
CC1Cc2ccccc2N1S(=O)(=O)c1ccccc1N,test_scaffolds
O=C(Nc1cccc2c1NCCC2)c1ccc(F)cc1F,test_scaffolds
O=C(Nc1cccc2c1NCCC2)c1cc(F)cc(F)c1,test_scaffolds
Nc1cc(Cl)ccc1NC(=O)COCC1CCCCO1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2ccccc2N)cc1,test_scaffolds
Nc1cc(Cl)ccc1N1CCN(c2ncccn2)CC1,test_scaffolds
Nc1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
COc1ccc(N)cc1OCCCc1ccccc1,test_scaffolds
Cc1nc2ccccc2n1-c1ccc(N)cc1Cl,test_scaffolds
CC1CCc2ccccc2N1C(=O)c1cccc(N)c1,test_scaffolds
O=C(Nc1cccc2c1NCCC2)c1c(F)cccc1F,test_scaffolds
Nc1cc(NC(=O)C2Cc3ccccc3O2)ccc1F,test_scaffolds
Cc1ccc(OCCC(=O)Nc2cc(N)ccc2F)cc1,test_scaffolds
Cc1nc2ccccc2n1-c1ccc(N)c(C(F)(F)F)c1,test_scaffolds
O=C(Nc1cccc2c1NCCC2)c1cccc(O)c1,test_scaffolds
Nc1ccc(Cl)cc1NC(=O)COCC1CCCCO1,test_scaffolds
COc1cccc(C(=O)Nc2cccc3c2NCCC3)c1,test_scaffolds
Nc1ccccc1NC(=O)CCCOCC1CCCCO1,test_scaffolds
COc1cc(N)ccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2N)cc1,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1ccc(F)cc1N,test_scaffolds
COc1ccc(N)cc1NC(=O)COCC1CCCCO1,test_scaffolds
COc1ccccc1CNC(=O)Cc1ccccc1N,test_scaffolds
Nc1cc(NC(=O)COCC2CCCCO2)ccc1Cl,test_scaffolds
O=C(Nc1cccc2c1NCCC2)c1ccccc1F,test_scaffolds
Cc1cc(N)ccc1NC(=O)CCN1CCCCCC1=O,test_scaffolds
Nc1ccccc1CN1C(=O)CCc2ccccc21,test_scaffolds
N#Cc1ccccc1OCCC(=O)Nc1ccccc1N,test_scaffolds
Nc1ccccc1COc1ccc2c(c1)CCC(=O)N2,test_scaffolds
Nc1ccccc1N1CCN(c2ncccn2)CC1,test_scaffolds
Nc1cc(NC(=O)C2Cc3ccccc3O2)ccc1Cl,test_scaffolds
Nc1ccc(NC(=O)C2Cc3ccccc3O2)c(Cl)c1,test_scaffolds
Cc1nc2ccccc2n1-c1ccc(C(F)(F)F)cc1N,test_scaffolds
O=C(Cc1ccc2ccccc2c1)N1CCNCC1,test_scaffolds
COc1cc(N)ccc1NC(=O)COCC1CCCCO1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2cccc(N)c2)cc1,test_scaffolds
Cc1cc(N)ccc1NC(=O)C(C)OCC1CCCCO1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2cccc(N)c2C)cc1,test_scaffolds
COc1ccc(NC(=O)C2Cc3ccccc3O2)c(N)c1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2ccc(F)cc2N)cc1,test_scaffolds
CC1CCc2ccccc2N1C(=O)c1ccccc1N,test_scaffolds
Nc1cc(NC(=O)COCC2CCCCO2)ccc1F,test_scaffolds
Nc1ccc(F)c(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
Nc1ccccc1NC(=O)COCC1CCCCO1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2ccc(F)c(N)c2)cc1,test_scaffolds
COc1ccc(N)cc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
Cc1nc(C)n(CC(=O)Nc2nc3c(s2)CC(C(C)(C)C)CC3)n1,test_scaffolds
Cc1c(C(=O)OCCN2CCOCC2)oc2ccccc12,test_scaffolds
OC(COC1C2CC3CC(C2)CC1C3)CN1CCOCC1,test_scaffolds
Cc1nc(CNS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)no1,test_scaffolds
Cc1nc(CNS(=O)(=O)Cc2ccc(Cl)cc2)no1,test_scaffolds
Cc1nc(CNS(=O)(=O)Cc2cccc(Cl)c2)no1,test_scaffolds
Cc1nc2c(c(=O)[nH]1)CCN(C(=O)c1cc(C3CC3)on1)CC2,test_scaffolds
Cc1nc2c(c(=O)[nH]1)CCN(Cc1cccs1)CC2,test_scaffolds
Cc1nc(=O)c2nnn(C3CCN(C(=O)C4CC4)CC3)c2[nH]1,test_scaffolds
Cc1nc2cc(C(=O)NC(C)c3cccs3)ccc2n1C,test_scaffolds
Cc1ncc(-c2ccccn2)c(CCNC(=O)c2ccccn2)n1,test_scaffolds
Cc1ncc(-c2ccncc2)c(CN(C)C(=O)c2cscn2)n1,test_scaffolds
Cc1ncc2c(n1)CC1CCC2N1C(=O)c1cccnc1,test_scaffolds
Cc1nccc(-c2ccc(-c3noc(CN4CCOCC4)n3)cc2)n1,test_scaffolds
CCOc1ccccc1-c1c(C#N)c(N)nc(OC)c1C#N,test_scaffolds
CCCOc1ccccc1-c1c(C#N)c(N)nc(OC)c1C#N,test_scaffolds
CCN(CC)c1ccc(-c2c(C#N)c(N)nc(OC)c2C#N)cc1,test_scaffolds
Cc1nnc2n1C1CN(C(=O)C3CC=CCC3)CC1CC2,test_scaffolds
Cn1nc(C(=O)N2CCC(Oc3ccccc3F)CC2)ccc1=O,test_scaffolds
Cn1nc(C2CC2)cc1C(=O)N1CCC(COc2ccccn2)CC1,test_scaffolds
Cn1nccc1C(=O)N1CCCC(c2cc3cccnc3[nH]2)C1,test_scaffolds
Cn1nccc1C(=O)N1CC2CCc3nnc(-c4ccccc4)n3C2C1,test_scaffolds
Cn1nccc1C(=O)NCc1nnc(-c2nccc3ccccc23)o1,test_scaffolds
CSc1nnc(C2CCCN2C(=O)C2CC3C=CC2C3)n1C,test_scaffolds
CN1CC(C(=O)N2CCC(c3nn(C)c4ncccc34)CC2)CC1=O,test_scaffolds
Cn1ncc2c1CCCN(C(=O)CCCOc1ccccc1F)C2,test_scaffolds
COc1ccc(OCC(=O)N2CCCc3c(cnn3C)C2)cc1,test_scaffolds
Cn1ncc2c1CCCN(C(=O)COc1ccc(F)cc1F)C2,test_scaffolds
Cn1ncc2c1CCCN(C(=O)COc1cccc(F)c1)C2,test_scaffolds
COc1ccccc1OCC(=O)N1CCCc2c(cnn2C)C1,test_scaffolds
Cn1c2ccccc2n2c(=O)n(CC(=O)NC3CCCC3)nc12,test_scaffolds
Cn1cc(C2CCCCCN2C(=O)c2nn(C)cc2Cl)cn1,test_scaffolds
Cn1cc(CN2CCc3nc4sccc4c(=O)n3CC2)cn1,test_scaffolds
Cn1ccc(C(=O)N2CCC3(CC2)CNC(=O)c2ccccc2O3)n1,test_scaffolds
Cn1ccc(C2CCCCCN2C(=O)c2cccs2)n1,test_scaffolds
CN(Cc1cccn1C)C(=O)c1nc2ccc(F)cc2[nH]1,test_scaffolds
COc1cc(C(=O)NCCSc2nccn2C)nc(OC)n1,test_scaffolds
Cn1ccnc1-c1nc(N)ncc1-c1cccc(Cl)c1,test_scaffolds
Cn1ccnc1-c1nc(N)ncc1-c1cccc(F)c1,test_scaffolds
COc1cccc(-c2cnc(N)nc2-c2nccn2C)c1,test_scaffolds
COCCCNc1ncc(-c2cccc(F)c2)c(-c2nccn2C)n1,test_scaffolds
COCCCNc1ncc(-c2ccccc2F)c(-c2nccn2C)n1,test_scaffolds
COCCNc1ncc(-c2cccc(F)c2)c(-c2nccn2C)n1,test_scaffolds
COCCNc1ncc(-c2cccc(OC)c2)c(-c2nccn2C)n1,test_scaffolds
COCCNc1ncc(-c2ccccc2F)c(-c2nccn2C)n1,test_scaffolds
Cn1ccnc1-c1cnc(NCCCO)nc1-c1cccs1,test_scaffolds
Cn1cnc(NC(=O)C2CC(=O)N(c3cccc(F)c3)C2)n1,test_scaffolds
Cn1cnc2ccc(NC(=O)Cc3nonc3N)cc21,test_scaffolds
O=C(Cn1cncn1)N1CCCC(c2cc(=O)nc3n2CCC3)C1,test_scaffolds
O=C(CN1CCOCC1)Nc1cccc(Cl)c1Cl,test_scaffolds
Fc1cccc(CNC(Cc2ccsc2)c2nccs2)c1F,test_scaffolds
Fc1ccc(CNC(Cc2ccsc2)c2nccs2)cc1F,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
O=C(C1CC1)N1CC2CCCC(C1)C2(O)c1cccnc1F,test_scaffolds
O=C(c1cccc(F)c1)N1CCN(CC(O)c2cccs2)CC1,test_scaffolds
O=c1cc(C2CCN(Cc3cccc(F)c3)C2)nc(N2CCCC2)[nH]1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
O=C1CCN(C(=O)c2cnccn2)CCN1Cc1cccc(F)c1,test_scaffolds
Fc1cccc(CN2CCc3nc4ccncc4cc3C2)c1,test_scaffolds
Fc1cccc(CNC(Cc2ccsc2)c2nccs2)c1,test_scaffolds
OC(CN1CCc2onc(-c3cccc(F)c3)c2C1)c1cccs1,test_scaffolds
Cc1ccsc1-c1c(C#N)c(N)nc2sc(C(N)=O)c(N)c12,test_scaffolds
CCCn1ncc(-c2nc3c([nH]2)c(C)nn3C2CCCC2)c1C,test_scaffolds
OC(C#CCN1CCOCC1)(c1ccccc1)c1ccccc1,test_scaffolds
CC1(C)Cc2cc(CNC(=O)Cn3cncn3)ccc2O1,test_scaffolds
Cc1ccc(OCCN(C)c2ccc(-c3nc(C)no3)cn2)cc1,test_scaffolds
CCCNc1ccc(C(=O)NCc2nc(CC)cs2)cn1,test_scaffolds
COCc1noc(-c2cccc(-c3cn[nH]c3)c2)n1,test_scaffolds
c1ccc(-c2noc(-c3cc4ccccc4cn3)n2)nc1,test_scaffolds
O=C(NCCCn1ncc2ccccc21)C1CC2C=CC1C2,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc(OC)c2C#N)cc1,test_scaffolds
CCOc1ccc(-c2c(C#N)c(N)nc(OC)c2C#N)cc1,test_scaffolds
COc1nc(N)c(C#N)c(-c2ccc(N(C)C)cc2)c1C#N,test_scaffolds
COc1ccc(OC)c(-c2c(C#N)c(N)nc(OC)c2C#N)c1,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc(OC)c2C#N)c(OC)c1,test_scaffolds
COC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,test_scaffolds
Cc1cc(C)c(OCC(O)CN2CCOCC2)c(C)c1,test_scaffolds
Cn1ncnc1CCNC(=O)c1cc(-c2ccccc2)no1,test_scaffolds
Cc1ccc(C(C)C)c(OCC(O)CN2CCOCC2)c1,test_scaffolds
CN(CCCc1n[nH]c(N)c1C#N)c1ncnc2c1oc1ccccc12,test_scaffolds
COc1ccc(CC(=O)Nc2nc3ccccc3[nH]2)cc1F,test_scaffolds
O=C(CSc1ccc(Cl)cc1)NC1CCOc2ccccc21,test_scaffolds
Cn1nnnc1SCCCc1nc(-c2cccs2)no1,test_scaffolds
Cc1cccc2c(=O)[nH]c(CSc3ncn[nH]3)nc12,test_scaffolds
CCCn1nc(C(=O)OCc2ccccc2C#N)ccc1=O,test_scaffolds
Cc1ccc2c(c1)C1(C(=O)N2C)N2CC3(C)CN1CC(C)(C2)C3=O,test_scaffolds
COc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1OC,test_scaffolds
COCCCN1CN=C(Nc2nc(C)c3ccc(C)cc3n2)NC1,test_scaffolds
Cc1cc2nc(NC3=NCN(C(C)C)CN3)nc(C)c2cc1C,test_scaffolds
CCc1ccc2nc(NC3=NCN(CC)CN3)nc(C)c2c1,test_scaffolds
O=S(=O)(c1ccccc1)N1CN2CCN(C2)C1,test_scaffolds
O=S(=O)(c1ccc(Cl)cc1)N1CN2CCN(C2)C1,test_scaffolds
FC(F)(F)C1=NC(C(F)(F)F)N=C(c2ccccc2)N1,test_scaffolds
CCCC12CN3CC(CCC)(CN(C1)C3c1ccco1)C2O,test_scaffolds
CCC12CN3CC(CC)(CN(C1)C3c1ccco1)C2O,test_scaffolds
CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccco1)C2O,test_scaffolds
Cc1cc(C)c(C2=NCCN3CCNC3(C(F)(F)F)C2)c(=O)[nH]1,test_scaffolds
N#CC1CN(Cc2cccs2)CN(Cc2cccs2)C1,test_scaffolds
c1ccc(CN2CC(c3nnn[nH]3)CN(Cc3ccccc3)C2)cc1,test_scaffolds
CCN1CN=C(Nc2nc(C)c3cc(C)ccc3n2)NC1,test_scaffolds
CC12CN3CC(C)(CN(C1)C3c1ccc(Cl)cc1Cl)C2=O,test_scaffolds
O=S(=O)(c1ccc(F)cc1)N1CN2CCN(C2)C1,test_scaffolds
COc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1,test_scaffolds
CC(C)(C)C#CC(N1CCOCC1)N1CCOCC1,test_scaffolds
CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1ccccc1F)C2=O,test_scaffolds
Cc1nc(NC2=NCN(C(C)C)CN2)nc2ccccc12,test_scaffolds
CCCN1CN=C(Nc2nc(C)c3cc(OC)ccc3n2)NC1,test_scaffolds
CN1C(=O)C2(N=C(N)NC(N3CCc4ccccc43)=N2)c2ccccc21,test_scaffolds
COc1ccc2nc(NC3=NCN(C(C)C)CN3)nc(C)c2c1,test_scaffolds
COCCCN1CN=C(Nc2nc(C)c3cccc(OC)c3n2)NC1,test_scaffolds
COCCCN1CN=C(Nc2nc(C)c3cc(OC)ccc3n2)NC1,test_scaffolds
COc1cccc2c(C)nc(NC3=NCN(C(C)C)CN3)nc12,test_scaffolds
O=C(CN1CCOCC1)Nc1cccc(C(F)(F)F)c1,test_scaffolds
CCOc1cccc2c(C)nc(NC3=NCN(CC)CN3)nc12,test_scaffolds
Cc1ccc(C2N3CC4(C(C)C)CN2CC(C(C)C)(C3)C4O)o1,test_scaffolds
Cc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4O)o1,test_scaffolds
O=C(NCCOc1ccc(F)cc1)c1cccc(-n2cccn2)c1,test_scaffolds
O=C(CCCn1cncn1)Nc1cccc(-n2cnnc2)c1,test_scaffolds
COCCN1CN=C(Nc2nc(C)c3cc(OC)ccc3n2)NC1,test_scaffolds
CCN1CN=C(Nc2nc(C)c3ccccc3n2)NC1,test_scaffolds
COCCN1CN=C(Nc2nc(C)c3cc(C)ccc3n2)NC1,test_scaffolds
CCOc1ccc2nc(NC3=NCN(CC)CN3)nc(C)c2c1,test_scaffolds
CCN1CN=C(Nc2nc(C)c3cccc(OC)c3n2)NC1,test_scaffolds
CC1CCCN(C2(N3CCCC(C)C3)C(=O)Nc3ccc(F)cc32)C1,test_scaffolds
O=c1cc(C2CCN(Cc3ccc(F)cc3)C2)nc(N2CCCC2)[nH]1,test_scaffolds
Oc1cccc(Cc2nc(Cc3ccccc3)no2)c1,test_scaffolds
COc1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
Fc1ccc(CNC(Cc2ccsc2)c2nccs2)cc1,test_scaffolds
CN(Cc1noc(C2CC2)n1)C(=O)Cc1c(F)cccc1Cl,test_scaffolds
COc1ccc(-c2noc(CN(C)CCc3c(C)n[nH]c3C)n2)cc1,test_scaffolds
O=C1CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CN1,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(OC(F)(F)F)cc1,test_scaffolds
Clc1ccc(-c2noc(CN3CCOCC3)n2)cc1,test_scaffolds
Cc1cc(-c2nc(-c3cccs3)no2)nc(N)n1,test_scaffolds
O=C(c1cccnc1)N1CCC(c2nnc(-c3ccsc3)o2)CC1,test_scaffolds
O=C(CCn1cccn1)NC(Cc1ccsc1)c1cccnc1,test_scaffolds
CCCc1ccc(OCC(O)CN2CCOCC2)cc1,test_scaffolds
CCc1ccc(OCC(O)CN2CCOCC2)cc1,test_scaffolds
CN(C)c1ccnc(Sc2ccccc2)c1C#N,test_scaffolds
O=c1cc(-c2cccnc2)nc(C2CCCN(Cc3cccnc3)C2)[nH]1,test_scaffolds
O=C(CCC1CCCC1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
O=C(c1ccn(C(F)F)n1)N1CCC(Oc2cccnc2)CC1,test_scaffolds
O=C1NC=CCC12CCCN(S(=O)(=O)c1cccnc1)C2,test_scaffolds
O=c1cc(C2CCCCN2C2CCCC2)nc(-c2cccnc2)[nH]1,test_scaffolds
O=C(C1CC1)N1CCC(c2noc(-c3cccnc3)n2)CC1,test_scaffolds
O=C(CC1CCCCO1)N1CCC(c2nnc(-c3cccnc3)o2)C1,test_scaffolds
O=C(C1CC1)N1CCCC1Cn1nnc(-c2cccnc2)n1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2ccc(F)c(F)c2)CC1,test_scaffolds
c1csc(CN2CCc3nc4ccncc4cc3C2)c1,test_scaffolds
O=C(C1CC1)N1CCCC(c2nc(-c3cccs3)no2)C1,test_scaffolds
O=C(C1CCC1)N1CCCC1Cn1nnc(-c2cccs2)n1,test_scaffolds
O=C(NCCn1nnn(-c2cccs2)c1=O)C1CCCCC1,test_scaffolds
OC(c1ccc(F)c(F)c1)c1nc(-c2ccncc2)cc2ncccc12,test_scaffolds
O=C(C1CCCCC1)N1CCC(c2cc3ncccc3c(=O)[nH]2)C1,test_scaffolds
O=C(C1CCOCC1)N1CCC(c2cc3ncccc3c(=O)[nH]2)C1,test_scaffolds
O=C1CCC(NC(=O)c2ccc3c(c2)OCO3)C(C2CCCCC2)N1,test_scaffolds
O=C(NCc1ccc2c(c1)CCCO2)C1CC2C=CC1C21CC1,test_scaffolds
O=c1c2cc(F)ccc2nc2n1CCN(Cc1ccsc1)CC2,test_scaffolds
O=c1[nH]c2cc3c(cc2cc1CNc1ccc2[nH]ncc2c1)OCO3,test_scaffolds
O=C(C1CCCC1)N1CCCC(c2n[nH]c3ncccc23)C1,test_scaffolds
O=C(CN1C(=O)C2CCCN2c2ncccc21)NC1CCCC1,test_scaffolds
O=C(C1CCCC1)N1CCCC(c2cc3cccnc3[nH]2)C1,test_scaffolds
c1csc(CN2CCCC(c3cc4cccnc4[nH]3)C2)c1,test_scaffolds
c1cnc2c(c1)cc(C1CCOCC1)n2CCN1CCOCC1,test_scaffolds
O=C(NCCn1c(C(F)(F)F)cc2cccnc21)C1CC1,test_scaffolds
O=C(C1CCCO1)N1CCC(c2cc3cccnc3c(=O)[nH]2)CC1,test_scaffolds
O=C(c1ccccc1F)N1CCN(CC(O)c2cccs2)CC1,test_scaffolds
O=C(Cc1ccccc1O)N1CCc2nc3ccccc3c(=O)n2CC1,test_scaffolds
O=c1cc(C2CCN(Cc3ccccc3F)C2)nc(N2CCCC2)[nH]1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
Clc1ccccc1CN1CCc2nc3ccncc3cc2C1,test_scaffolds
O=c1[nH]c(N2CCCCC2)nc2c1CCN(Cc1ccccc1F)C2,test_scaffolds
O=C(Cc1ccc2c(c1)CCCO2)NCc1ccccc1-n1ccnc1,test_scaffolds
Fc1ccccc1CNC(Cc1ccsc1)c1nccs1,test_scaffolds
O=C(CSc1ccc(F)cc1F)NC1CCOc2ccccc21,test_scaffolds
O=C1NC(c2ccccc2N2CCCC2)Nc2ccccc21,test_scaffolds
Cc1nc(CC(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)cs1,test_scaffolds
NC(=O)CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,test_scaffolds
O=C1CCC(NCC2=COCCO2)C(c2ccccc2F)N1,test_scaffolds
Fc1ccccc1-c1nc2cnccn2c1NCc1cccs1,test_scaffolds
O=C(CCC1CCCO1)N1CCCC(Cc2ccccc2)C1,test_scaffolds
c1ccc(CN2C3CCC2c2snnc2C3)cc1,test_scaffolds
O=C(CCC1CCCC1)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=C(c1ccncc1)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=C(c1cccnc1NCc1ccccc1)N1CCOCC1,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(OCc2ccccc2)cc1,test_scaffolds
c1ccc(Cn2nnc3c(NCCN4CCOCC4)ncnc32)cc1,test_scaffolds
O=S1(=O)NC(c2cnn(Cc3ccccc3)c2)=Nc2ccccc21,test_scaffolds
O=C(COc1ccccc1)N1C2CCC1c1cnc(C3CC3)nc1C2,test_scaffolds
O=C(COc1ccccc1)N1CCC(c2cc3ncccc3c(=O)[nH]2)C1,test_scaffolds
c1ccc(-c2cc(CNc3cccnc3)c3nnnn3c2)cc1,test_scaffolds
c1ccc(-c2noc(C3CN(Cc4cccs4)CCO3)n2)cc1,test_scaffolds
O=C(CN1CCC2(CCC1=O)NC(=O)c1ccccc1N2)NC1CC1,test_scaffolds
O=C1NCC2(CCCN(C(=O)c3ccccn3)C2)Oc2ccccc21,test_scaffolds
O=C1OC(Nc2ccc(Cl)cn2)c2ccccc21,test_scaffolds
c1ccc2c(c1)COC(c1cnc(N3CCOCC3)nc1)N2,test_scaffolds
O=C(c1cc[nH]n1)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
O=C(Cc1ccc(O)cc1)N1CCc2nc3ccccc3c(=O)n2CC1,test_scaffolds
O=C(Cc1cccc(O)c1)N1CCc2nc3ccccc3c(=O)n2CC1,test_scaffolds
O=C(Cc1ccccn1)N1CCc2nc3ccccc3c(=O)n2CC1,test_scaffolds
O=C(NCCN1CCOCC1)c1cc2ccccc2o1,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1ccccc1N,test_scaffolds
Cc1c(N)cccc1NC(=O)CCN1CCCCCC1=O,test_scaffolds
Nc1cccc(NC(=O)COCC2CCCCO2)c1,test_scaffolds
Nc1cc(F)ccc1NC(=O)COCC1CCCCO1,test_scaffolds
Cc1nc2ccccc2n1-c1ccc(Cl)cc1N,test_scaffolds
N#Cc1cccc(OCCC(=O)Nc2cccc(N)c2)c1,test_scaffolds
Nc1cccc(NC(=O)CCCOCC2CCCCO2)c1,test_scaffolds
Nc1cccc(NC(=O)CCN2CCCCCC2=O)c1,test_scaffolds
O=C(Nc1cccc2c1NCCC2)c1ccccc1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2cc(N)ccc2C)cc1,test_scaffolds
Nc1ccc(F)c(NC(=O)CCN2CCCCCC2=O)c1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2ccc(N)cc2C)cc1,test_scaffolds
Cc1cc(N)ccc1NC(=O)COCC1CCCCO1,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)Cc1ccccc1N,test_scaffolds
Nc1ccc(F)c(NC(=O)COCC2CCCCO2)c1,test_scaffolds
Cc1c(N)cccc1NC(=O)C(C)OCC1CCCCO1,test_scaffolds
Nc1ccc(NC(=O)COCC2CCCCO2)c(Cl)c1,test_scaffolds
Nc1cc(NC(=O)CCN2CCCCCC2=O)ccc1F,test_scaffolds
Nc1ccccc1CC(=O)NCc1ccccc1Cl,test_scaffolds
N#Cc1cccc(OCCC(=O)Nc2ccccc2N)c1,test_scaffolds
O=C(Nc1cccc2c1NCCC2)c1cccc(F)c1,test_scaffolds
Cc1c(N)cccc1NC(=O)COCC1CCCCO1,test_scaffolds
Nc1cc(F)ccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
COc1ccc(NC(=O)COCC2CCCCO2)c(N)c1,test_scaffolds
Cc1ccc(N)cc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
Cc1ccc(N)cc1NC(=O)CCN1CCCCCC1=O,test_scaffolds
O=C(Nc1cccc2c1NCCC2)c1ccc(O)cc1,test_scaffolds
O=C(c1ccccn1)N1CCC(c2nc(-c3ccncc3)cc(=O)[nH]2)C1,test_scaffolds
O=C(NCCn1ncc(-c2ccncc2)c1C1CC1)c1ccccn1,test_scaffolds
Cc1ccc(N)cc1NC(=O)COCC1CCCCO1,test_scaffolds
Cc1nc2ccccc2n1-c1c(N)cccc1Cl,test_scaffolds
CC1Cc2ccccc2N1S(=O)(=O)c1cccc(N)c1,test_scaffolds
O=C(Cc1ccccn1)NC(Cc1ccsc1)c1nccs1,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1ccc(F)c(N)c1,test_scaffolds
O=C(NC1CC1)c1cc(C2CCCN(Cc3ccccn3)C2)no1,test_scaffolds
O=c1c2sccc2nc2n1CCN(Cc1ccccn1)CC2,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1cccc(N)c1,test_scaffolds
O=C(NCc1ccccn1)c1ccc(-n2ccnc2)c(-n2cccc2)c1,test_scaffolds
Cc1cc(N)ccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
Nc1cccc(COc2ccc3c(c2)CCC(=O)N3)c1,test_scaffolds
O=C(C1CCCC1)N1CCC(c2cc(=O)[nH]c(-c3ccccn3)n2)C1,test_scaffolds
Cc1ccc(N)cc1NC(=O)C(C)OCC1CCCCO1,test_scaffolds
O=C(Cn1cccn1)N1CCC(c2nc(-c3ccccn3)no2)C1,test_scaffolds
CC1CCc2ccccc2N1C(=O)c1ccc(N)cc1,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1cc(N)ccc1F,test_scaffolds
O=C(CC1CCCCC1)NCc1nnc(-c2ccccn2)o1,test_scaffolds
Nc1ccccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
OC1CCCN(c2ncc(-c3cnccn3)c(C3CC3)n2)C1,test_scaffolds
CN(Cc1ccccc1)C(=O)Cc1ccccc1N,test_scaffolds
c1cnc(-c2cnc(N3CCOCC3)nc2C2CCCO2)cn1,test_scaffolds
O=C(CC1CCCC1)NCCn1ncc(-c2cnccn2)c1C1CC1,test_scaffolds
O=C(C1CC1)N1CCC(c2oncc2-c2cnccn2)CC1,test_scaffolds
Nc1cc(F)ccc1NC(=O)CCN1CCCCCC1=O,test_scaffolds
O=C(NCC1CCC(c2ccnc3ncnn23)CC1)C1CC1,test_scaffolds
COc1ccc(C(=O)Nc2cccc3c2NCCC3)cc1,test_scaffolds
Cc1c(N)cccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
FC(F)c1[nH]nc2c1CC1CN(Cc3ccncc3)CC21,test_scaffolds
Nc1cccc(CN2C(=O)CCc3ccccc32)c1,test_scaffolds
O=C(NCc1nc(-c2ccncc2)n[nH]1)c1cnccn1,test_scaffolds
Nc1cc(Cl)ccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
O=C(c1ccno1)N1CCC(c2nc(-c3ccsc3)cc(=O)[nH]2)C1,test_scaffolds
O=C(C1CC1)N1CCC(c2nc(-c3ccsc3)cc(=O)[nH]2)CC1,test_scaffolds
O=C(C1CC1)N1CCCC1c1nnc(-c2ccsc2)o1,test_scaffolds
O=C(Nc1cccc2c1NCCC2)c1ccc(F)c(F)c1,test_scaffolds
Nc1ccc(Cl)cc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
O=C(Nc1cccc2c1NCCC2)c1ccc(F)cc1,test_scaffolds
COC(=O)c1ccc2c(=O)[nH]c(-c3ccccc3)nc2c1,test_scaffolds
CC(=O)Oc1ccccc1C1=NCCCN1C(C)=O,test_scaffolds
CCCOCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
OCC1COCCN1CC(O)COc1ccc(Cl)cc1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(F)cc1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccccc1Cl,test_scaffolds
O=C(NCCCN1CCOCC1)c1cccc(Cl)c1,test_scaffolds
COc1cc2ncc(C#N)c(Cl)c2c(OC)c1OC,test_scaffolds
Cc1nn(-c2ccccc2)c2ncc(Br)cc12,test_scaffolds
CC(=O)c1ccccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
N#Cc1ccc(F)c(CN2C(=O)CCc3ccccc32)c1,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2N)c2ccccc2n1,test_scaffolds
Nc1ccc(C(=O)NCC(=O)NCC2CCCO2)cc1,test_scaffolds
N#Cc1ccccc1COc1ccc2c(c1)CCC(=O)N2,test_scaffolds
N#Cc1ccc(OCC(=O)N2CCC(O)CC2)cc1,test_scaffolds
COc1cccc(COCc2ccccc2C#N)c1,test_scaffolds
Cc1cc(C)nc(-n2nc(C)c3cc(Br)cnc32)n1,test_scaffolds
N#Cc1ccccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
N#Cc1cccc(C(=O)NCCc2cccs2)c1,test_scaffolds
COc1cccc(COCc2cccc(C#N)c2)c1,test_scaffolds
Cc1ccc(N)c(C)c1NC(=O)NC1CCCCC1,test_scaffolds
C=CCNC(=O)Cn1cnc2oc(C)c(C(=O)OCC)c2c1=O,test_scaffolds
COc1ccc(Cl)c2c(Cl)c(C#N)cnc12,test_scaffolds
O=C(NCC1CCCO1)C1CCc2ccccc2N1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccc(C)c(N)c2)c1,test_scaffolds
N#Cc1cnc2ccc(OC(F)F)cc2c1Cl,test_scaffolds
Cc1nn(-c2ccc(F)cc2)c2ncc(Br)cc12,test_scaffolds
Cc1csc(=NS(=O)(=O)c2cccc(C#N)c2)[nH]1,test_scaffolds
Cc1ccc(N)c(C)c1NC(=O)C1Cc2ccccc2O1,test_scaffolds
N#Cc1cccc(COc2ccc3c(c2)CCC(=O)N3)c1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1ccccc1N,test_scaffolds
N#CCc1nc(-c2cccc(Br)c2)cs1,test_scaffolds
COc1cccc(COCc2ccc(C#N)cc2)c1,test_scaffolds
Cc1nc2ccccc2n1-c1ccc(Br)cc1N,test_scaffolds
N#Cc1cnc2c(OC(F)F)cccc2c1Cl,test_scaffolds
COc1cc(CN2CCN(C(=O)CC(C)C)CC2)cc(OC)c1O,test_scaffolds
COc1ccc(OC)c(CN2CCN(C(=O)CC(C)C)CC2)c1,test_scaffolds
COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1,test_scaffolds
CC(C)NC(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1,test_scaffolds
CC(C)Nc1ncc(-c2ccc(F)cc2)c(-c2nccn2C)n1,test_scaffolds
CC(C)Nc1ncc(-c2cccc(F)c2)c(-c2nccn2C)n1,test_scaffolds
COc1cccc(-c2cnc(NC(C)C)nc2-c2nccn2C)c1,test_scaffolds
CC(C)Nc1ncc(-c2ccccc2F)c(-c2nccn2C)n1,test_scaffolds
CC(C)OCCNC(=O)c1cnc2ccccn2c1=O,test_scaffolds
CC(C)Oc1ccc(-c2csc(NC(=O)c3nc[nH]n3)n2)cc1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2ccccc2F)CC1C(C)C,test_scaffolds
CC(C)C1CN(Cc2ccccc2F)CCN1C(=O)c1ccco1,test_scaffolds
CC(C)c1cc(C(=O)NCCc2nc3cc(Cl)ccc3[nH]2)no1,test_scaffolds
C=CCNC(=O)CCn1c(C(C)C)cc2cccnc21,test_scaffolds
CC(C)c1nc2ccc(NC(=O)Cc3nnn(C(C)C)n3)cc2s1,test_scaffolds
CC(C)c1nccn1-c1ccc(NC(=O)CCCn2ccnc2)cc1,test_scaffolds
CC(C)n1nccc1C(=O)N1CCCC(c2cc3cccnc3[nH]2)C1,test_scaffolds
CC(CC(=O)N1CCC(Oc2ccccc2F)CC1)n1cccn1,test_scaffolds
CC(CC(=O)Nc1nc(C(C)(C)C)cs1)n1ccnc1,test_scaffolds
COc1ccc(CCC(C)NC(=O)C(C)n2cc(Cl)cn2)cc1,test_scaffolds
CC(CS(=O)(=O)c1cccc2cccnc12)N1CCOCC1,test_scaffolds
CNc1cc(C(=O)N(C)C(C)Cc2ccccn2)ccn1,test_scaffolds
CC(Cc1cccs1)C(=O)NCc1nccn1C,test_scaffolds
CC(Cn1cncn1)C(=O)Nc1nc2c(s1)CC(C(C)(C)C)CC2,test_scaffolds
CC(NC(=O)c1cnccn1)c1nc(-c2ccncc2)n[nH]1,test_scaffolds
CC(NS(C)(=O)=O)c1cc(=O)n2nc(C(C)(C)C)cc2[nH]1,test_scaffolds
C=CCS(=O)(=O)NC(C)c1cc(=O)n2nc(C(C)(C)C)cc2[nH]1,test_scaffolds
CC(NC(=O)c1ccccn1)c1cc(=O)[nH]c(-c2cccnc2)n1,test_scaffolds
COc1ccc(C(C)NC(=O)c2c3c(nn2C)CCCC3)cc1F,test_scaffolds
CC(NC(=O)c1cc(C(F)(F)F)n(C)n1)c1cccnc1,test_scaffolds
CC(NC(=O)c1cnc2ccccn2c1=O)c1ccncc1,test_scaffolds
Cn1c(=O)n(CC(=O)NC2(C)C3CCC(C3)C2(C)C)c2cccnc21,test_scaffolds
CC1(NC(=O)c2ccc(F)c(-n3cccn3)c2)CCC1,test_scaffolds
CC1(CNc2nc(CCCN3CCOCC3)cc(=O)[nH]2)CCCO1,test_scaffolds
COCc1ccc(C(=O)N2CCN3C(=O)CCC32C)o1,test_scaffolds
C=C1C2(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CCC(C2)C1(C)C,test_scaffolds
CC1Oc2ccc(NC(=O)c3csc(C(C)C)c3)cc2NC1=O,test_scaffolds
CC1CC1C(=O)N1CCC(c2cc3ncccc3cn2)CC1,test_scaffolds
N#CCc1nc(-c2cccc(C(F)(F)F)c2)cs1,test_scaffolds
N#Cc1ccc(COc2ccc3c(c2)CCC(=O)N3)cc1,test_scaffolds
COc1cccc(COCc2cc(C#N)ccc2F)c1,test_scaffolds
Cc1sc(CC#N)nc1-c1ccc(Br)cc1,test_scaffolds
COc1cc(OC)c2ncc(C#N)c(Cl)c2c1Cl,test_scaffolds
Cc1cc(C(=O)Nc2cccc(N)c2)c2ccccc2n1,test_scaffolds
CC1CN(C(=O)C2Cc3ccccc3CN2)CC(C)O1,test_scaffolds
N#Cc1cccc(CN2C(=O)CCc3ccccc32)c1,test_scaffolds
CC1CCCN(C(=O)COc2ccccc2C#N)C1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1cccc(N)c1,test_scaffolds
CCc1cccc(OCCC(=O)Nc2ccccc2N)c1,test_scaffolds
CC(=O)N1CCN(Cc2ccc(C#N)cc2F)CC1,test_scaffolds
Cc1oncc1C(=O)Nc1ccccc1Br,test_scaffolds
O=C(Cc1csc(N2CCCC2=O)n1)OCC(=O)c1ccc[nH]1,test_scaffolds
CCOC(=O)c1cnc2c(OC)cc(OC)cc2c1Cl,test_scaffolds
O=C(Cc1ccccc1)NCCC1CNc2ccccc21,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccccc2C#N)c1,test_scaffolds
Nc1cccc(NC(=O)CCOc2ccccc2Br)c1,test_scaffolds
CC(=O)c1ccccc1NC(=O)CCOc1ccccc1,test_scaffolds
COc1ccc(OC)c(-c2csc(CC#N)n2)c1,test_scaffolds
Cn1c(-c2csc(CC#N)n2)nc2ccccc21,test_scaffolds
Cc1ccc(NC(=O)C2Cc3ccccc3O2)cc1N,test_scaffolds
N#CCc1nc(-c2ccccc2C(F)(F)F)cs1,test_scaffolds
CCCOc1ccc(-c2csc(CC#N)n2)cc1,test_scaffolds
O=C(C1CNc2ccccc2O1)N1CCc2ccccc21,test_scaffolds
Nc1cc(Br)ccc1-n1cnc2ccccc21,test_scaffolds
Cc1ccc(N)cc1NC(=O)CCOc1ccccc1Br,test_scaffolds
CCOC(=O)c1cnc2c(F)c(F)c(F)cc2c1Cl,test_scaffolds
Cc1ccc(NC(=O)CCOc2ccccc2)cc1N,test_scaffolds
Cn1c(=O)c2[nH]c(N3CCC(=O)CC3)nc2n(C)c1=O,test_scaffolds
N#Cc1ccccc1OCC(=O)N1CCC(C(N)=O)CC1,test_scaffolds
N#CCc1nc(-c2ccccc2Br)cs1,test_scaffolds
CCOC(=O)c1cnc2cc(OC)cc(OC)c2c1Cl,test_scaffolds
CC1CC(C(=O)NCc2ccco2)c2ccccc2N1,test_scaffolds
CC(=O)N1CCN(Cc2cc(C#N)ccc2F)CC1,test_scaffolds
CC1CCCCN1C(=O)COc1ccc(C#N)cc1,test_scaffolds
Cc1ccc(N)c(C)c1NC(=O)CCOc1ccccc1,test_scaffolds
CC1CC1C(=O)N1CC2CCc3nnc(-c4ccncc4)n3C2C1,test_scaffolds
CC1CCCN(C(=O)CCn2c(-c3ccncc3)cc3cccnc32)C1,test_scaffolds
CC(=O)NCc1cc(=O)[nH]c(N2CCC(C)CC2)n1,test_scaffolds
CC1CCN(c2nc(CNC(=O)C3CC3)cc(=O)[nH]2)CC1,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc3c2CC(C)CC3)cc1OC,test_scaffolds
CC1CCc2nc(NC(=O)c3ccc(CO)o3)sc2C1,test_scaffolds
CC1CN(Cc2ccnc(-c3ccncc3)n2)CC(C)O1,test_scaffolds
CC(Cn1cncn1)C(=O)N1CCc2sccc2C1C,test_scaffolds
CCC(=O)N1CCC(Cc2ccc(-c3ccsc3)cc2)(C(N)=O)C1,test_scaffolds
CCC(=O)N1CCc2cc(-c3csc(-c4cccnc4)n3)ccc21,test_scaffolds
CCC(=O)NCCNc1nc2cc(C)c(C)cc2cc1C#N,test_scaffolds
CCOc1ccc2nc(NCCNC(=O)CC)c(C#N)cc2c1,test_scaffolds
CCC(Oc1ccc(C)cc1)C(=O)NC(C)Cn1nc(C)cc1C,test_scaffolds
CCC(C)C(=O)N1CCC(c2n[nH]c(=O)cc2-c2cc(C)no2)CC1,test_scaffolds
CCC(C)NC(=O)Cn1c(C2CCCO2)cc2cccnc21,test_scaffolds
CCC(CC)C(=O)N1CCCC(c2cc3cccnc3[nH]2)C1,test_scaffolds
CCC(CC)C(=O)N1CCCC1c1n[nH]cc1-c1ccncc1,test_scaffolds
CCC(CC)C(=O)N1CC2CCc3nnc(-c4cccnc4)n3C2C1,test_scaffolds
CCC(NC(=O)c1c2c(nn1CC)CCCC2)c1ccc(OC)cc1,test_scaffolds
CCCC(=O)N1CCC(c2nnc(-c3ccc(C)nc3)o2)CC1,test_scaffolds
CCCC(=O)N1CCC(c2nnc(-c3ccsc3)o2)CC1,test_scaffolds
CCCC(=O)N1CC2CCc3nnc(-c4cccnc4)n3C2C1,test_scaffolds
CCCC(=O)NC1CCCc2nc(-c3cccnc3)ncc21,test_scaffolds
CCCC(=O)NCc1cc(=O)n2nc(C(C)(C)C)cc2[nH]1,test_scaffolds
CCCC(=O)NC(C)Cn1c(C(F)(F)F)cc2cccnc21,test_scaffolds
CCCCC(=O)N1CCC(c2n[nH]c(=O)cc2-c2cc(C)no2)CC1,test_scaffolds
CCCCc1nc(C2=Nc3ccccc3S(=O)(=O)N2)c[nH]1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2cccc(C#N)c2)s1,test_scaffolds
N#Cc1ccccc1OCC(=O)N1CCCC(C(N)=O)C1,test_scaffolds
CCCNC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,test_scaffolds
Nc1ccccc1NC(=O)CCOc1ccccc1Br,test_scaffolds
COc1cccc(COCc2ccc(C#N)cc2F)c1,test_scaffolds
N#Cc1ccc(CN2C(=O)CCc3ccccc32)cc1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2ccccc2C#N)[nH]1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2ccccc2C#N)s1,test_scaffolds
N#CCc1nc(-c2ccc(OC(F)(F)F)cc2)cs1,test_scaffolds
CC(C)Oc1ccc(-c2csc(CC#N)n2)cc1,test_scaffolds
c1ccc2c(c1)NCC(c1nc3ccccc3s1)O2,test_scaffolds
N#Cc1ccccc1CN1C(=O)CCc2ccccc21,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2ccc(C#N)cc2)s1,test_scaffolds
N#Cc1ccc(CN2C(=O)CCc3ccccc32)c(F)c1,test_scaffolds
CS(=O)(=O)c1ccc(-c2csc(CC#N)n2)cc1,test_scaffolds
N#Cc1ccccc1OCC(=O)N1CCC(O)CC1,test_scaffolds
Cc1cccc(OCCC(=O)N2CCC(=O)CC2)c1,test_scaffolds
O=C(Nc1cccc2c1NCCC2)c1cc(F)ccc1F,test_scaffolds
N#CCc1nc(-c2cccc3ccccc23)cs1,test_scaffolds
CCOc1cc2ncc(C#N)c(Cl)c2cc1OCC,test_scaffolds
CCOC(=O)c1cnc2c(F)ccc(F)c2c1Cl,test_scaffolds
O=C(Nc1ncccn1)C1CNc2ccccc2O1,test_scaffolds
COc1cc(Cl)c(OC)c2c(Cl)c(C#N)cnc12,test_scaffolds
Cc1cc(N)ccc1NC(=O)CCOc1ccccc1Br,test_scaffolds
COc1ccc(-c2csc(CC#N)n2)c(OC)c1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2ccc(C#N)cc2)[nH]1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1ccc(N)cc1,test_scaffolds
CCc1cccc(OCCC(=O)Nc2cccc(N)c2)c1,test_scaffolds
N#Cc1ccccc1OCC(=O)N1CCCCC1CCO,test_scaffolds
N#CCc1nc(-c2ccccc2OC(F)F)cs1,test_scaffolds
N#Cc1ccccc1NC(=O)CCOc1ccccc1,test_scaffolds
Cc1oncc1C(=O)N(CCC#N)c1ccccc1,test_scaffolds
CCOC(=O)c1cnc2cc(OC)c(OC)cc2c1Cl,test_scaffolds
CCOc1ccc2[nH]c(=O)c(CNc3ccc[nH]c3=O)cc2c1,test_scaffolds
CCOc1ccc2nc(NCCNC(=O)C(C)C)c(C)cc2c1,test_scaffolds
CCOc1ccccc1CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
CCOc1ccccc1CN1CCN(S(=O)(=O)CC)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2cc(OC)c(O)c(OC)c2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2cc(OC)ccc2OC)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccc(OC)c(OC)c2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccc(Br)cc2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccc(C)cc2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccc(OC)cc2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2cccc(C)c2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2cccc(OC)c2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2cccc(OC)c2OC)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccccc2Br)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccccc2C)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
CCc1onc(C)c1C(=O)NC(Cc1ccsc1)c1nccs1,test_scaffolds
CCc1noc(C)c1C(=O)NC(C)Cn1cncn1,test_scaffolds
CCc1nn2c(=O)cc(-c3cccnc3)[nH]c2c1-c1ccc(OC)cc1,test_scaffolds
CCc1nn2c(=O)cc(-c3cccnc3)[nH]c2c1-c1ccccc1,test_scaffolds
CCc1c(C)nc(C2CCCN2C(=O)c2sc(C)nc2C)[nH]c1=O,test_scaffolds
CCc1c(C)nc(C2CCCN2C(=O)c2scnc2C)[nH]c1=O,test_scaffolds
CCc1c(C)nn2c(=O)cc(Cn3ncc4ccccc4c3=O)[nH]c12,test_scaffolds
CCc1nnsc1C(=O)N1CCN(C)CC1c1ccccc1,test_scaffolds
CCc1cc(C(=O)Nc2nc(-c3cnn(CC)c3C)cs2)n(C)n1,test_scaffolds
CCc1cc(=O)n2nc(C3CCN(Cc4cccc(C)n4)C3)cc2[nH]1,test_scaffolds
CCc1cc(=O)[nH]c(C2CCCN(C(=O)c3ccc(C)nc3)C2)n1,test_scaffolds
CCc1cc(C(=O)NCc2nnc(-c3ccncc3)o2)no1,test_scaffolds
CCc1cc(CNC(=O)c2noc3c2CC(C(C)(C)C)CC3)on1,test_scaffolds
CCc1cc(CNC(=O)c2ccnn2C(F)F)on1,test_scaffolds
CCc1cc(CNS(=O)(=O)c2cn(C(C)C)nc2C)on1,test_scaffolds
CCc1cc(CNS(=O)(=O)c2cn(C(F)F)nc2C)on1,test_scaffolds
CCc1cc(CNS(=O)(=O)c2cn(CC(C)C)nc2C)on1,test_scaffolds
CCc1cc(CNS(=O)(=O)c2cnn(C)c2C)on1,test_scaffolds
CCc1ccc(CN2CCN(S(=O)(=O)CC)CC2)cc1,test_scaffolds
CCc1nc2cc(NC(=O)Cn3cc(C)cn3)ccc2n1CC,test_scaffolds
CCc1nc2ccccc2c2nn(CC(=O)NC3CC3)c(=O)n12,test_scaffolds
CCn1ncc(CN2CCc3nc4sccc4c(=O)n3CC2)c1C,test_scaffolds
CCn1nc(NC(=O)CCn2c(C(F)F)cc3cccnc32)cc1C,test_scaffolds
CCn1c(CN2CCOCC2)nc2ccccc2c1=O,test_scaffolds
CCn1c(C(C)C)nc2cc(NC(=O)CCC3CCCO3)ccc21,test_scaffolds
CCn1c(CN2CCc3c(nc(C)[nH]c3=O)C2)nc2ccccc21,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2cc(OC)ccc2OC)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2ccc(C)cc2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2ccc(OC)cc2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2ccc(OCC)cc2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2ccc(OC)cc2OC)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2cccc(OC)c2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2ccccc2C)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2ccccc2OC)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2ccccc2OCC)CC1,test_scaffolds
CCCc1cc(CNC(=O)c2cccn3nnnc23)on1,test_scaffolds
CCCc1cc(CNC(=O)c2ccnn2C(C)C)on1,test_scaffolds
CCN(CC)C(=O)N1CCN(c2nc(C)cc(=O)[nH]2)CC1,test_scaffolds
CCN(CC)C(=O)N1CCN(Cc2cccc(OC)c2)CC1C,test_scaffolds
CCN(Cc1cncn1C)c1cccc(OCc2ccc(F)cc2)c1,test_scaffolds
CCN(Cc1cncn1C)c1cccc(OCc2cccc(F)c2)c1,test_scaffolds
CCN1CC(C(=O)N2CCCC(COc3ccc(F)cc3)C2)CC1=O,test_scaffolds
CCNC(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1,test_scaffolds
CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2nc1NCC,test_scaffolds
CCOC(=O)N1CCC(c2n[nH]c(=O)cc2-c2cc(C)no2)CC1,test_scaffolds
CCOC(=O)c1oc2ccccc2c1CN1CCOCC1,test_scaffolds
CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1NCC(C)O,test_scaffolds
CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1NCC(C)O,test_scaffolds
CCOc1cc(CN2CCN(C(=O)CC(C)C)CC2)ccc1OC,test_scaffolds
CCOc1cc(CN2CCN(S(C)(=O)=O)CC2)ccc1OC,test_scaffolds
CCOc1cc(CN2CCN(S(=O)(=O)CC)CC2)ccc1OC,test_scaffolds
CCOc1cc(C)ccc1OCC(=O)N1CCCc2c(cnn2C)C1,test_scaffolds
CCOc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1,test_scaffolds
CCOc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
CCOc1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1,test_scaffolds
CCOc1ccc(CN2CCN(S(=O)(=O)CC)CC2)cc1,test_scaffolds
CCOc1ccc(CN2CCc3nc4ccncc4cc3C2)cc1,test_scaffolds
CCOc1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1OC,test_scaffolds
CCOc1ccc(CN2CCc3nc4ccncc4cc3C2)cc1OC,test_scaffolds
COC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
CCOC(=O)C1=C(CNC(C)c2ccccc2Cl)NC(=O)NC1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccccc1F,test_scaffolds
O=C(NCCCN1CCOCC1)c1cccc(F)c1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1Cl,test_scaffolds
O=C(Nc1cccnc1)c1ccccc1-c1ncc[nH]1,test_scaffolds
CCOC(=O)C1CCCN(Cc2cc(Br)cs2)C1,test_scaffolds
N#Cc1c(N)nc2c(c1-c1cccc(O)c1)CCCCC2,test_scaffolds
COc1cc2c(cc1OC)CN(Cc1ccccc1F)CC2,test_scaffolds
CCOC(=O)C1CCCN(Cc2sccc2C)C1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(CC(N)=O)CC2)cc1,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1OC,test_scaffolds
Brc1csc(CN2CCN(c3ncccn3)CC2)c1,test_scaffolds
Fc1ccc(CN2CCc3ccccc3C2)c(F)c1,test_scaffolds
COc1cc2c(cc1OC)CN(Cc1ccc(F)cc1F)CC2,test_scaffolds
Cc1ncoc1C(=O)N(C)Cc1cc(-c2ccccc2)no1,test_scaffolds
CCOC(=O)C1CCCN(Cc2cccs2)C1,test_scaffolds
N#Cc1c(N)nc2c(c1-c1ccsc1)CCCC2,test_scaffolds
COc1cc(CN2CCc3ccccc3C2)cc(Br)c1O,test_scaffolds
CC(C(=O)NCCc1nccs1)N1CCCC1=O,test_scaffolds
COc1cc2c(cc1OC)CN(Cc1ccccc1Cl)CC2,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1OC,test_scaffolds
Cc1cccc(C)c1NC(=O)CN1CCN(CCC#N)CC1,test_scaffolds
COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O,test_scaffolds
COc1cc2c(cc1OC)C(c1ccccn1)NC(c1cccnc1)C2,test_scaffolds
COc1ccc(OC)c(CN2CCN(C(=O)c3ccncc3)CC2)c1,test_scaffolds
COc1ccc(OC)c(CN2CCN(S(C)(=O)=O)CC2)c1,test_scaffolds
COc1ccc(OC)c(CN2CCc3nc4ccncc4cc3C2)c1,test_scaffolds
COc1ccc(CN2CCc3nc4ccncc4cc3C2)c(F)c1,test_scaffolds
COc1ccc(CNC(Cc2ccsc2)c2nccs2)c(F)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)CCC2CCCO2)c(OC)c1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3ccncc3)CC2)c(OC)c1,test_scaffolds
COc1ccc(CN2CCN(S(C)(=O)=O)CC2)c(OC)c1,test_scaffolds
Cc1ncc(C(=O)N2CCc3sccc3C2C)c(C)n1,test_scaffolds
Cc1c(C(=O)N2CCC(N3CCOCC3)CC2)cnn1C,test_scaffolds
COc1ccc(C(O)c2nc(-c3ccncc3)cc3ncccc23)cc1,test_scaffolds
Cc1c(C(=O)NCc2cc(=O)[nH]c(-c3cccnc3)n2)cnn1C,test_scaffolds
Cc1c(CN2CCc3nc4sccc4c(=O)n3CC2)cnn1C,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3ccncc3)CC2)cc1,test_scaffolds
Cc1sc(NC(=O)c2nc[nH]n2)nc1-c1ccc(F)cc1,test_scaffolds
COc1ccc(CN2COc3ccc(F)cc3C2)cc1,test_scaffolds
COc1ccc(Cc2cnc(NC(=O)c3cn[nH]n3)s2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCC3(CC2)CNC(=O)C3)cc1,test_scaffolds
Cc1c(C(=O)NCCn2ccnc2)nnn1-c1ccc(Cl)cc1,test_scaffolds
COCc1nnc(NC(=O)c2nnn(-c3ccc(F)cc3)c2C)s1,test_scaffolds
COCc1nnc(NC(=O)c2nnn(-c3ccccc3F)c2C)s1,test_scaffolds
Cc1nonc1CN(C)C(=O)C(C)N1C(=O)C(C)Oc2ccccc21,test_scaffolds
Cc1nc(SCC(=O)NCc2nccn2C)oc1C,test_scaffolds
CNc1cc(CCNC(=O)c2ocnc2C)nc(-c2ccncc2)n1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCC3(CC2)CNC(=O)C3)cc1F,test_scaffolds
Cc1nc(C)c(C(=O)N2CCCC2c2nc(C(C)C)cc(=O)[nH]2)s1,test_scaffolds
Cc1nc(C)c(C(=O)NCCCc2cn[nH]c2)s1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3ccncc3)CC2)cc1OC,test_scaffolds
COc1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1OC,test_scaffolds
COc1ccc(C(=O)N2CC3CCc4c[nH]nc4C3C2)s1,test_scaffolds
CNc1cc(CNC(=O)c2scnc2C)nc(-c2cccnc2)n1,test_scaffolds
COc1ccc2c(c1)CC(c1cccnc1)NC2c1ccccn1,test_scaffolds
COc1ccc2c(c1)CC(c1cccnc1OC)NC2c1ccccn1,test_scaffolds
COCCC(=O)N1CCC(c2nnc(-c3scnc3C)o2)CC1,test_scaffolds
Cc1ncsc1-c1nnc(CNC(=O)c2ccccn2)o1,test_scaffolds
Cc1ncsc1-c1nnc(CNC(=O)c2cccs2)o1,test_scaffolds
Cc1nnsc1C(=O)N(C)Cc1ccc2ncccc2c1,test_scaffolds
COc1ccc2oc(C(=O)NCCC(=O)N3CCOCC3)cc2c1,test_scaffolds
Cc1nnsc1C(=O)NCc1cc(=O)[nH]c(N2CCC(C)CC2)n1,test_scaffolds
COc1cccc(CN2CCN(S(C)(=O)=O)CC2)c1,test_scaffolds
COc1cccc(CNC(Cc2ccsc2)c2nccs2)c1,test_scaffolds
Cc1nc(CNC(=O)CCn2c(=O)cc(C)c3ccccc32)no1,test_scaffolds
COc1cccc(OC)c1C(=O)N1CCN(Cc2cccnc2)CC1,test_scaffolds
COc1cc(C)c(CN2CCc3nc4ccncc4cc3C2)cc1OC,test_scaffolds
Cc1cc(C(=O)NC2CCCNC2=O)c(C2CC2)o1,test_scaffolds
COc1cccc(N2CCN(CC(O)c3cc(C)sc3C)CC2)c1,test_scaffolds
Cc1cc(C(O)CN2CCN(c3ccccc3)CC2)c(C)s1,test_scaffolds
Cc1cc(C(O)CN2CCN(c3ccccc3F)CC2)c(C)s1,test_scaffolds
COc1ccccc1N1CCN(CC(O)c2cc(C)sc2C)CC1,test_scaffolds
COc1cccc(CN2CCN(S(C)(=O)=O)CC2)c1OC,test_scaffolds
COc1ccccc1C(=O)N1CCN(Cc2cccnc2)CC1,test_scaffolds
Cc1cc(C)cc(OC(C)C(=O)N2CCCc3c(cnn3C)C2)c1,test_scaffolds
COc1ccccc1CCC(=O)NCc1nnc(-c2ccncc2)o1,test_scaffolds
Cc1cc(=O)cc(C2CCCN(C(=O)c3cc(C(C)C)no3)C2)[nH]1,test_scaffolds
COc1cccc(C(=O)N2CCC(c3cc(=O)cc(C)[nH]3)CC2)c1,test_scaffolds
COc1ccccc1CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCN(c3nccs3)CC2)ccc1F,test_scaffolds
Cc1cc(S(=O)(=O)Nc2cccc(-c3nncn3C)c2)ccc1F,test_scaffolds
COc1ccccc1CNC(Cc1ccsc1)c1nccs1,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)N1CCC2(CC1)CNC(=O)C2,test_scaffolds
COc1ccccc1-c1csc(NC(=O)c2nc[nH]n2)n1,test_scaffolds
CS(=O)(=O)N1CCN(CCCc2ccccc2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccc(Br)cc2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccccc2Br)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
Cc1cc(C)n(CC(=O)Nc2ccc3[nH]c(C)nc3c2)n1,test_scaffolds
CC(Cn1c(C(F)(F)F)cc2cccnc21)NC(=O)C1CC1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2cnn(C)c2C)n1,test_scaffolds
Cc1cc(C)n(-c2cccc(C(=O)NCCn3ccnc3)c2)n1,test_scaffolds
CC1CN2CC(O)CC2CN1Cc1c[nH]nc1-c1cccs1,test_scaffolds
CNC(=O)C1C(C(=O)N2CCOCC2)C1(C)C(=O)c1ccccc1N,test_scaffolds
COC(=O)C1C(C(=O)N2CCOCC2)C1(C)C(=O)c1ccccc1N,test_scaffolds
COc1cccc(CN2CCN(C(=O)C3CCCO3)C(C)C2)c1,test_scaffolds
COc1cccc(CN2CCN(C(=O)c3ccco3)C(C)C2)c1,test_scaffolds
COc1cccc(CN2CCN(C(=O)c3ccno3)C(C)C2)c1,test_scaffolds
CC12C(=O)c3ccccc3NC(=O)C1C2C(=O)NCC1CC1,test_scaffolds
CN1C(=O)c2ccccc2C(=O)C2(C)CN(C(=O)c3ccccc3)CC12,test_scaffolds
CC12CN(C(=O)C3CCCC3)CC1NC(=O)c1ccccc1C2=O,test_scaffolds
CC12CN(C(=O)c3ccccc3)CC1NC(=O)c1ccccc1C2=O,test_scaffolds
CCn1cncc1C(=O)NCC1(c2ccccc2F)CCOCC1,test_scaffolds
Cc1nc2ncnn2c(C)c1CCC(=O)NC1(C)CCC1,test_scaffolds
Cc1n[nH]c(C)c1CC(=O)NC(C)c1nc2ccccc2[nH]1,test_scaffolds
Cc1n[nH]c(C)c1CC(=O)NC(Cc1cccs1)c1ccccn1,test_scaffolds
Cc1n[nH]c(C)c1CCc1cc(=O)[nH]c(N2CCC(C)CC2)n1,test_scaffolds
Cc1n[nH]c(C)c1CCc1cc(=O)[nH]c(N2CCCC(C)C2)n1,test_scaffolds
Cc1n[nH]c(C)c1CCc1cc(=O)[nH]c(N2CCCCCC2)n1,test_scaffolds
Cc1n[nH]c(C)c1CCc1cc(=O)[nH]c(NCc2cccc(F)c2)n1,test_scaffolds
Cc1n[nH]c(C)c1CCc1cc(=O)[nH]c(NCc2ccccc2F)n1,test_scaffolds
Cc1nc(C)c(C(=O)N2CCCC2c2nc(C)c(F)c(=O)[nH]2)s1,test_scaffolds
Cc1ncsc1C(=O)N1CCCC1c1nc(C)c(F)c(=O)[nH]1,test_scaffolds
Cc1noc(C)c1C(=O)N1CCCCCC1c1ccn(C)n1,test_scaffolds
CN(C)C(=O)Cn1c(C(F)F)cc2cccnc21,test_scaffolds
COc1ccc(-c2c(C)nn3c(=O)cc(-c4cccnc4)[nH]c23)cc1,test_scaffolds
Cc1nn2c(=O)cc(-c3cccnc3)[nH]c2c1-c1ccccc1,test_scaffolds
COc1ccccc1-c1c(C)nn2c(=O)cc(-c3cccnc3)[nH]c12,test_scaffolds
Cc1oc(C2CC2)cc1C(=O)N1CCn2cnnc2C1,test_scaffolds
Cc1nn(C(C)C)cc1S(=O)(=O)NCc1cc(CC(C)C)no1,test_scaffolds
Cc1nn(C)cc1C(=O)NCc1cc(=O)[nH]c(-c2cccnc2)n1,test_scaffolds
CN(C)S(=O)(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1nn(C)cc1CN1CCCC(c2cc3ccccc3cn2)C1,test_scaffolds
Cc1nn(C)cc1CN1CCc2nc3sccc3c(=O)n2CC1,test_scaffolds
CN(C)c1cc(C(=O)Nc2ccccc2CN2CCOCC2)ccn1,test_scaffolds
CN(C)c1cc(CCNC(=O)C2CC2)nc(-c2ccccn2)n1,test_scaffolds
CN(CCO)C(=O)CCn1c(C(F)F)cc2cccnc21,test_scaffolds
CN(Cc1nc2ccccc2[nH]1)C(=O)CC1CCCCO1,test_scaffolds
CN(Cc1c(-c2ccco2)[nH]c2ncccc12)CC(O)c1ccccc1,test_scaffolds
CN(Cc1ccccn1)Cc1nc2ccccc2[nH]1,test_scaffolds
CN1CC(C(=O)N2CCCC(c3n[nH]c4ncccc34)C2)CC1=O,test_scaffolds
CNc1cc(CCNC(=O)Cc2cccnc2)nc(-c2ccncc2)n1,test_scaffolds
COC(=O)CCn1c(C(F)F)cc2cccnc21,test_scaffolds
COC(=O)c1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
COCC(=O)N1CC(c2ccc(F)c(F)c2)C2(CCCC(=O)N2)C1,test_scaffolds
COCCC(=O)N1CCC(c2nnc(-c3ccsc3)o2)CC1,test_scaffolds
COCCC(=O)N1CCCC(c2cc3cccnc3[nH]2)C1,test_scaffolds
COCCC(=O)N1CC(c2cccc(F)c2)C2(CCCC(=O)N2)C1,test_scaffolds
COCCC(=O)N1CC(c2ccccc2F)C2(CCCC(=O)N2)C1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,test_scaffolds
Cc1ccccc1C(=O)NCCCN1CCOCC1,test_scaffolds
COCCNC(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1,test_scaffolds
COCCc1nnc(NC(=O)CCn2ncc3c2CCCC3)s1,test_scaffolds
COc1ccc2nc(C(F)(F)F)c(C#N)c(N)c2c1,test_scaffolds
Cc1cc(C)c2nc(C(F)(F)F)c(C#N)c(N)c2c1,test_scaffolds
Cc1cc(N2CCN(CCO)CC2)n2c(nc3ccccc32)c1C#N,test_scaffolds
[H]N=c1n(C)c2ccccc2n1CC(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CCSc1nc(N)c(C#N)c(-c2ccccc2)c1C#N,test_scaffolds
[H]N=c1n(CC)c2ccccc2n1CC(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CSc1nc(N)c(C#N)c(-c2ccc(Br)cc2)c1C#N,test_scaffolds
Cc1ccccc1OCCCCCN1CCOCC1,test_scaffolds
CCCSc1nc(N)c(C#N)c(-c2ccccc2)c1C#N,test_scaffolds
CSc1nc(N)c(C#N)c(-c2ccccc2)c1C#N,test_scaffolds
Cc1cccc(OCCCCCN2CCOCC2)c1,test_scaffolds
C=CCSc1nc(N)c(C#N)c(-c2ccccc2)c1C#N,test_scaffolds
CCSc1nc(CC(=O)N2CCc3[nH]ncc3C2)cs1,test_scaffolds
O=C(NCCNC(=O)C1CC=CCC1)c1cccnc1,test_scaffolds
C(#CCN1CCOCC1)COCC#Cc1ccccc1,test_scaffolds
Nc1c(NCCN2CCOCC2)c2ccccc2oc1=O,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)CNC(=O)Cc2c(C)noc2C)c(C)c1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCc1ccc(OC(F)F)cc1,test_scaffolds
CCOCC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1,test_scaffolds
O=C(CCNC(=O)c1ccco1)NCc1nnc2ccccn12,test_scaffolds
CC(OC(=O)c1ccccc1SCC1CCCO1)C(N)=O,test_scaffolds
Cc1cc(CNC(=O)c2cnn(Cc3ccccc3)c2)no1,test_scaffolds
Cc1n[nH]c(SCC(=O)NCc2cn3c(C)cccc3n2)n1,test_scaffolds
COc1cc(CN2CCc3ccccc3C2)cc(OC)c1,test_scaffolds
COc1ccc(CC(=O)NCCN2CCOCC2)cc1,test_scaffolds
O=C(CN1CCOCC1)Nc1ccccc1Cl,test_scaffolds
Cc1ccc(OCC(O)CN2CCOCC2)cc1C,test_scaffolds
COc1ccccc1OCCCN1CCOCC1,test_scaffolds
Cc1cc(C)c(C)c(OCCCN2CCOCC2)c1,test_scaffolds
OC(COCc1ccccc1)CN1CCN(c2ccccc2)CC1,test_scaffolds
Clc1ccc(OCCCN2CCOCC2)cc1,test_scaffolds
Cc1cc(OCC(O)CN2CCOCC2)ccc1C(C)C,test_scaffolds
Clc1ccccc1OCCCN1CCOCC1,test_scaffolds
Brc1ccc(OCCCN2CCOCC2)cc1,test_scaffolds
COc1cccc(OCCCN2CCOCC2)c1,test_scaffolds
COc1ccc(OCCCN2CCOCC2)cc1,test_scaffolds
Clc1cccc(OCCCN2CCOCC2)c1,test_scaffolds
COc1cc(OC)cc(C(=O)N2CCN(Cc3cccnc3)CC2)c1,test_scaffolds
COc1ccccc1-c1noc(C(C)n2cncn2)n1,test_scaffolds
Fc1ccccc1C1CN(Cc2ccncc2)Cc2ccccc2O1,test_scaffolds
CC(=O)N1CCN(Cc2cc(F)ccc2F)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2c(F)cccc2F)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(C(=O)OC)cc2)CC1,test_scaffolds
CC(=O)N1CCN(Cc2ccc3c(c2)Cc2ccccc2-3)CC1,test_scaffolds
COC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(F)c(Br)c2)CC1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccncc1,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)cc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccccc1F,test_scaffolds
Cc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)cc1Cl,test_scaffolds
O=S(=O)(c1ccc(F)cc1)N1CCN=C1c1ccccc1,test_scaffolds
O=S(=O)(c1ccc(Cl)cc1)N1CCN=C1c1ccccc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)c1C,test_scaffolds
CCOc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)ccc1F,test_scaffolds
CCc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)ccc1OC,test_scaffolds
O=C(CCS(=O)(=O)N1CCNCC1)NC1CCCCCC1,test_scaffolds
CC(CS(=O)(=O)N1CCNCC1)C(=O)NC1CCCCCC1,test_scaffolds
CC(C)(CS(=O)(=O)N1CCNCC1)C(=O)NC1CCCCCC1,test_scaffolds
O=C(CCS(=O)(=O)N1CCNCC1)Nc1ccc2c(c1)OCO2,test_scaffolds
O=C(NCCS(=O)(=O)N1CCNCC1)c1ccco1,test_scaffolds
c1ccc(CCc2nc3sc4c(n3n2)CCNC4)cc1,test_scaffolds
Cc1ccccc1CCc1nc2sc3c(n2n1)CCNC3,test_scaffolds
Cc1cccc(CCc2nc3sc4c(n3n2)CCNC4)c1,test_scaffolds
Cc1ccc(CCc2nc3sc4c(n3n2)CCNC4)cc1,test_scaffolds
CC1Cc2c(sc3nc(CCc4ccccc4)nn23)CN1,test_scaffolds
Cc1cccc2c1CCNC2CCc1ccccc1,test_scaffolds
COc1ccc(C(=O)CCNc2ccc3ncn(C)c3c2)cc1OC,test_scaffolds
COc1cccc2c1CCNC2CCc1ccccc1,test_scaffolds
COc1ccc(OC)c2c1CCNC2CCc1ccccc1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,test_scaffolds
COc1ccc(CCN(C)Cc2ccncc2)cc1OC,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccccc2Br)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(F)c(F)c2)CC1,test_scaffolds
CC(=O)N1CCN(Cc2c(Cl)cccc2Cl)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(SC)cc2)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(OC)c(OCC)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(O)c(OC)c2)CC1,test_scaffolds
CC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2cc(C)ccc2C)CC1,test_scaffolds
COc1ccc2ccccc2c1CN1CCOCC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(OC)cc2)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2cccc(Cl)c2Cl)CC1,test_scaffolds
O=C1NCCN(C(=O)c2cc(F)c(F)cc2F)C1Cc1ccccc1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(Br)cc2)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CC(=O)N1CCN(Cc2ccc(F)cc2F)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2cccc(Br)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(F)cc2F)CC1,test_scaffolds
COc1cc2c(cc1OC)CN(Cc1c(F)cccc1Cl)CC2,test_scaffolds
CC(=O)N1CCN(Cc2ccc(F)c(Br)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(CCCc2ccccc2)CC1,test_scaffolds
CC(=O)N1CCN(Cc2ccccc2Br)CC1,test_scaffolds
CC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2cccc(C)c2)CC1,test_scaffolds
COc1ccc(CN2CCN(C(C)=O)CC2)c(C)c1C,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
Cc1nnn(CC(=O)Nc2ccnn2CC2CC=CCC2)n1,test_scaffolds
c1cncc(CN2CCc3[nH]nc(-c4ccc5c(c4)OCO5)c3C2)c1,test_scaffolds
COc1ccc(C(C)(C)NC(=O)Cc2ccccn2)cc1,test_scaffolds
CC1CCCN(c2ccc(C(=O)NCc3noc(C(C)C)n3)cn2)C1,test_scaffolds
[H]N=c1n(CC=C)c2ccccc2n1CC(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CCc1cc2c(=O)n(CC(=O)Nc3nccs3)cnc2s1,test_scaffolds
CC(Oc1ccc(F)cc1)C(=O)N(C)CC1(C)COC1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)NCC(C)N3CCOCC3)cn2)n1,test_scaffolds
Cc1nc(C(=O)N2CCC(c3ccccc3)C2)nn1-c1ccccc1,test_scaffolds
Cn1ncc2c(=O)n(CC(=O)N3CCC(c4ccccc4)C3)cnc21,test_scaffolds
CCn1c(C)nc2cc(NC(=O)Cn3cccn3)ccc21,test_scaffolds
CC1(C)Oc2ccc(NC(=O)c3cc(-c4ccccn4)n[nH]3)cc2O1,test_scaffolds
O=C(Nc1ccc(OC2CCCC2)cc1)c1cc(-c2ccccn2)n[nH]1,test_scaffolds
Cc1oc2c(c1C(=O)NC(C)c1ccccn1)CCCC2,test_scaffolds
Cn1nc2c(c1C(=O)Nc1ccc3c(c1)OC(C)(C)O3)CCCC2,test_scaffolds
CCn1c(C)nc2cc(NC(=O)c3ccnc(N4CCCC4)c3)ccc21,test_scaffolds
Cn1cc(C(=O)NCc2nnc(-c3ccccc3)o2)cn1,test_scaffolds
CC(CNC(=O)c1ccccc1Cn1cccn1)N1CCOCC1,test_scaffolds
Cc1nc(N2CCOCC2)sc1C(=O)NC(C)c1ccccn1,test_scaffolds
CC(NC(=O)c1cn(C)c(=O)c2ccccc12)c1ccccn1,test_scaffolds
CC1(C)Oc2ccc(NC(=O)c3ccnc(N4CCCC4)c3)cc2O1,test_scaffolds
Cc1ccccc1OC1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1,test_scaffolds
O=S(=O)(NC1CCCCC1)c1ccc2c(c1)CNCC2,test_scaffolds
O=S(=O)(c1ccc2c(c1)CNCC2)N1CCOCC1,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)Oc1ccc(C#N)cc1,test_scaffolds
CCC(=O)c1ccc(OC(=O)c2ccccc2S(=O)(=O)CC)cc1,test_scaffolds
c1nc(NCCN2CCOCC2)c2c3c(sc2n1)CCC3,test_scaffolds
CC1CCc2sc3ncnc(NCCN4CCOCC4)c3c2C1,test_scaffolds
CCOC(=O)CCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
O=c1[nH]c2cc3c(cc2cc1CN1CCOCC1)CCCN3,test_scaffolds
N#Cc1cc2cc3c(cc2nc1N1CCOCC1)CNCC3,test_scaffolds
O=C(CCN1CCc2ccccc2C1)N1CCNCC1,test_scaffolds
Nc1cc(-c2ccco2)nn1-c1cccc(Cl)c1,test_scaffolds
Cc1ccc(C)c(-n2nc(-c3ccco3)cc2N)c1,test_scaffolds
Cc1ccc(-n2nc(-c3ccco3)cc2N)cc1Cl,test_scaffolds
Nc1cc(-c2ccco2)nn1-c1ccc(F)cc1F,test_scaffolds
Cc1ccc(-n2nc(-c3ccco3)cc2N)c(C)c1,test_scaffolds
Cc1cc(C)cc(-n2nc(-c3ccco3)cc2N)c1,test_scaffolds
Cn1cc(-c2ccc(C3CCCN(Cc4ccnn4C)C3)nc2)cn1,test_scaffolds
CCc1nnc2n1N=C(c1ccc(NC(C)=O)cc1)CS2,test_scaffolds
Cc1cc(-c2cnc(N)nc2)cc(C2CCN(C(=O)C(C)C)CC2)n1,test_scaffolds
COCC(=O)N(C)Cc1nc(C)c2c(n1)N(CC1CC1)C(=O)CC2,test_scaffolds
CNC(=O)c1cnc(C)nc1CCNC(=O)c1ccc(F)cc1,test_scaffolds
Cc1ncc(C(=O)Nc2ccccc2F)c(CCNC(=O)C(C)C)n1,test_scaffolds
CNC(=O)c1cc2c(nc1N)CCN(C(=O)C(C)(C)C)C2,test_scaffolds
COCC(=O)N1CCc2nc(N)c(C(N)=O)cc2C1,test_scaffolds
CNC(=O)c1cc2c(nc1N)CCN(C(=O)COC)C2,test_scaffolds
CN1CCc2nc(N)c(C(=O)N(C)CC(F)(F)F)cc2C1,test_scaffolds
CN1CCN(C(=O)c2ccccc2)CC(Cc2ccccn2)C1=O,test_scaffolds
COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,test_scaffolds
CC(=O)Nc1ccccc1C(=O)NCCCN1CCOCC1,test_scaffolds
[H]N=c1n(CC=C)c2ccccc2n1CC(=O)c1ccco1,test_scaffolds
C(#CC1(N2CCOCC2)CCCC1)c1ccccc1,test_scaffolds
CC1(CNC(=O)c2cc(C3CC3)nc3ccccc23)COC1,test_scaffolds
COC(=O)c1snnc1CNC(=O)OCc1ccccc1,test_scaffolds
CCCc1cc(C(=O)N2CCC(c3cc4ncc(C)nc4[nH]3)C2)no1,test_scaffolds
COc1cccc2cc(-c3cncn3CCCC(C)(C)CO)oc12,test_scaffolds
Cc1ccc2c(C)c(-c3cncn3C(C)CN3CCOCC3)oc2c1,test_scaffolds
Cc1cc(C)n(CCCn2cncc2-c2cn(C)nc2C)n1,test_scaffolds
Cc1cc(C)n(CCCn2cncc2-c2cnn(C)c2)n1,test_scaffolds
Cc1ccc(-n2cc(-c3cncn3CCCC(C)(C)CO)cn2)cc1,test_scaffolds
CCn1cc(-c2cncn2CCCn2nc(C)cc2C)cn1,test_scaffolds
CC(C)(CO)CCCn1cncc1-c1cnn(-c2ccc(F)cc2)c1,test_scaffolds
CC(CN1CCOCC1)n1cncc1-c1ccc2c(c1)CC(C)(C)O2,test_scaffolds
CC(C)(C)NC(=O)Cn1cncc1-c1cnn(-c2ccccc2)c1,test_scaffolds
Cc1cc(C)n2nc(C(=O)NCC(C)N3CCOCC3)nc2n1,test_scaffolds
CC(CN1CCOCC1)OC(=O)c1cc2ccccc2o1,test_scaffolds
COc1ccccc1C(=O)NCCCN1CCOCC1,test_scaffolds
COc1cccc(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
COc1ccc(C(=O)NCCCN2CCOCC2)cc1OC,test_scaffolds
O=C(NCCN1CCOCC1)c1ccc(-c2ccccc2)cc1,test_scaffolds
Cc1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
Clc1ccc(CCNCc2ccncc2)c(Cl)c1,test_scaffolds
COc1ccc(CCNCc2ccncc2)cc1OC,test_scaffolds
OC(COCc1ccccc1)CN1CCN(c2ccc(F)cc2)CC1,test_scaffolds
[H]N=c1n(CCCC)c2ccccc2n1CC(=O)c1cccs1,test_scaffolds
O=C(CN1CCOCC1)Nc1cc(C(F)(F)F)ccc1Cl,test_scaffolds
O=C(NCCN1CCOCC1)C1CC2CCC1C2,test_scaffolds
O=C1NCCN(C(=O)c2cc(Cl)ccc2F)C1Cc1ccccc1,test_scaffolds
Clc1ccc(OCCCN2CCOCC2)c(Cl)c1,test_scaffolds
Cc1cc(C)c(OCCCN2CCOCC2)c(C)c1,test_scaffolds
Cc1cccc(Cl)c1OCCCN1CCOCC1,test_scaffolds
OC(COc1ccc(Cl)cc1)CN1CCOCC1,test_scaffolds
CCC(CC)c1nc2c(cnn2Cc2cccnc2)[nH]1,test_scaffolds
CC(=O)Nc1nc(-c2ccccc2)c(CN2CCOCC2)s1,test_scaffolds
Cn1c(-c2c(C3CCCCC3)nn(CCO)c2N)nc2ccccc21,test_scaffolds
Cn1c(-c2c(-c3cccs3)nn(CCO)c2N)nc2ccccc21,test_scaffolds
Cn1nc(-c2cccs2)c(-c2nc3ccccc3n2C)c1N,test_scaffolds
Cn1c(-c2c(-c3cccs3)n[nH]c2N)nc2ccccc21,test_scaffolds
Nc1[nH]nc(-c2cccs2)c1-c1nc2ccccc2[nH]1,test_scaffolds
COc1cccc2c(Br)cc(C)nc12,test_scaffolds
COc1ccc2nc(C)cc(Br)c2c1,test_scaffolds
Cn1nc(-c2cccs2)c(-c2nc3ccccc3[nH]2)c1N,test_scaffolds
Nc1c(-c2nc3ccccc3[nH]2)c(C2CCCCC2)nn1CCO,test_scaffolds
Nc1c(-c2nc3ccccc3[nH]2)c(CCc2ccccc2)nn1CCO,test_scaffolds
Nc1c(-c2nc3ccccc3[nH]2)c(-c2cccs2)nn1CCO,test_scaffolds
Cn1nc(-c2ccc(F)cc2)c(-c2nc3ccccc3c(=O)[nH]2)c1N,test_scaffolds
Cc1cccc(-c2nn(C)c(N)c2-c2nc3ccccc3c(=O)[nH]2)c1,test_scaffolds
Nc1c(-c2nc3ccccc3c(=O)[nH]2)c(-c2ccccc2)nn1CCO,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Brc1ccc(-c2onc3c2CNCC3)cc1,test_scaffolds
Clc1ccc(-c2onc3c2CNCC3)c(Cl)c1,test_scaffolds
COc1ccccc1-c1cc2cccnc2nc1N,test_scaffolds
COc1cccc(-c2cc3cccnc3nc2N)c1,test_scaffolds
COc1ccc(-c2cc3cccnc3nc2N)cc1,test_scaffolds
COc1ccc(-c2cc3cccnc3nc2N)cc1OC,test_scaffolds
COc1cc(-c2cc3cccnc3nc2N)cc(OC)c1OC,test_scaffolds
COc1ccc(OC)c(-c2cc3cccnc3nc2N)c1,test_scaffolds
COc1ccc(-c2cc3cccnc3nc2N)c(OC)c1,test_scaffolds
O=S(=O)(c1ccccc1)c1c[nH]c2ccccc12,test_scaffolds
Cc1ccc(S(=O)(=O)c2c[nH]c3ccccc23)cc1,test_scaffolds
O=S(=O)(c1ccc(F)cc1)c1c[nH]c2ccccc12,test_scaffolds
COc1ccc(S(=O)(=O)c2c[nH]c3ccccc23)cc1,test_scaffolds
Cc1cc(S(=O)(=O)c2c[nH]c3ccccc23)ccc1F,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)c1c[nH]c2ccccc12,test_scaffolds
COc1ccc(S(=O)(=O)c2c[nH]c3ccccc23)cc1C,test_scaffolds
COc1ccc(S(=O)(=O)c2c[nH]c3ccccc23)c(C)c1,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)c1c[nH]c2ccccc12,test_scaffolds
COc1ccc(S(=O)(=O)c2c[nH]c3ccccc23)cc1OC,test_scaffolds
COc1ccc(S(=O)(=O)c2c[nH]c3ccccc23)c(OC)c1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)c2c[nH]c3ccccc23)c1,test_scaffolds
Cc1cccc(S(=O)(=O)c2c[nH]c3ccccc23)c1,test_scaffolds
Cc1[nH]c2ccccc2c1S(=O)(=O)c1ccccc1,test_scaffolds
Cc1[nH]c2ccccc2c1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
COc1ccc(S(=O)(=O)c2c(C)[nH]c3ccccc23)cc1,test_scaffolds
O=c1[nH]cnc2c1cnn2-c1ccc(Oc2ccccc2)cc1,test_scaffolds
OCCc1nnc(CCOc2ccccc2F)o1,test_scaffolds
OCCc1nnc(CCOc2cccc(F)c2)o1,test_scaffolds
OCCc1nnc(CCOc2ccc(F)cc2)o1,test_scaffolds
OCCc1nnc(CCOc2ccccc2Cl)o1,test_scaffolds
OCCc1nnc(CCOc2cccc(Cl)c2)o1,test_scaffolds
OCCc1nnc(CCOc2ccc(Cl)cc2)o1,test_scaffolds
OCCc1nnc(CCOc2ccccc2Br)o1,test_scaffolds
OCCc1nnc(CCOc2cccc(Br)c2)o1,test_scaffolds
OCCc1nnc(CCOc2ccc(Br)cc2)o1,test_scaffolds
COc1ccccc1OCCc1nnc(CCO)o1,test_scaffolds
COc1cccc(OCCc2nnc(CCO)o2)c1,test_scaffolds
COc1ccc(OCCc2nnc(CCO)o2)cc1,test_scaffolds
CCc1ccccc1OCCc1nnc(CCO)o1,test_scaffolds
CCc1cccc(OCCc2nnc(CCO)o2)c1,test_scaffolds
CCc1ccc(OCCc2nnc(CCO)o2)cc1,test_scaffolds
CC(C)c1ccccc1OCCc1nnc(CCO)o1,test_scaffolds
CC(C)c1cccc(OCCc2nnc(CCO)o2)c1,test_scaffolds
CC(C)c1ccc(OCCc2nnc(CCO)o2)cc1,test_scaffolds
CC(C)(C)c1ccccc1OCCc1nnc(CCO)o1,test_scaffolds
CC(C)(C)c1cccc(OCCc2nnc(CCO)o2)c1,test_scaffolds
CC(C)(C)c1ccc(OCCc2nnc(CCO)o2)cc1,test_scaffolds
Cc1cccc(C)c1OCCc1nnc(CCO)o1,test_scaffolds
Cc1ccc(C)c(OCCc2nnc(CCO)o2)c1,test_scaffolds
Cc1ccc(OCCc2nnc(CCO)o2)c(C)c1,test_scaffolds
Cc1cccc(OCCc2nnc(CCO)o2)c1C,test_scaffolds
Cc1cc(C)cc(OCCc2nnc(CCO)o2)c1,test_scaffolds
Cc1ccc(OCCc2nnc(CCO)o2)cc1C,test_scaffolds
Cc1ccc(C)c(OCCc2nnc(CCO)o2)c1C,test_scaffolds
Cc1cc(C)c(OCCc2nnc(CCO)o2)cc1C,test_scaffolds
Cc1cc(C)c(OCCc2nnc(CCO)o2)c(C)c1,test_scaffolds
CN(C)c1cccc(OCCc2nnc(CCO)o2)c1,test_scaffolds
COc1cc(C)ccc1OCCc1nnc(CCO)o1,test_scaffolds
OCCc1nnc(CCOc2ccc(-c3ccccc3)cc2)o1,test_scaffolds
OCCc1nnc(CCOc2ccc(F)cc2F)o1,test_scaffolds
OCCc1nnc(CCOc2ccc(F)c(F)c2)o1,test_scaffolds
Cc1cc(Cl)ccc1OCCc1nnc(CCO)o1,test_scaffolds
Cc1cc(OCCc2nnc(CCO)o2)ccc1Cl,test_scaffolds
Cc1ccc(Cl)c(OCCc2nnc(CCO)o2)c1,test_scaffolds
OCCc1nnc(CCOc2ccc(F)cc2Cl)o1,test_scaffolds
Cc1cc(OCCc2nnc(CCO)o2)cc(C)c1Cl,test_scaffolds
OCCc1nnc(CCOc2c(Cl)cccc2Cl)o1,test_scaffolds
OCCc1nnc(CCOc2cc(Cl)ccc2Cl)o1,test_scaffolds
OCCc1nnc(CCOc2ccc(Cl)cc2Cl)o1,test_scaffolds
OCCc1nnc(CCOc2cccc(Cl)c2Cl)o1,test_scaffolds
OCCc1nnc(CCOc2cc(Cl)cc(Cl)c2)o1,test_scaffolds
OCCc1nnc(CCOc2ccc(Cl)c(Cl)c2)o1,test_scaffolds
Fc1ccc(-c2n[nH]c3c2CN(Cc2nccs2)CC3)cc1F,test_scaffolds
O=S(=O)(c1ccc(O)cc1)N1CCc2ccccc21,test_scaffolds
O=S(=O)(c1cccc(O)c1)N1CCc2ccccc21,test_scaffolds
Cc1ocnc1C(=O)NCc1ccccc1-n1cncn1,test_scaffolds
CCn1ccnc1CNC(=O)C1CC(=O)N(C2CC2)C1,test_scaffolds
O=c1[nH]c2ncccc2cc1-c1ccc2c(c1)OCO2,test_scaffolds
CC(NC(=O)c1ccncc1Cl)c1cccs1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)N3CCC(Cn4ccnc4)CC3)c2c1,test_scaffolds
CN(CCc1cn[nH]c1)C(=O)c1ncccc1C(=O)c1ccccc1,test_scaffolds
O=c1cccc2n1CC1CC2CN(Cc2c(F)cccc2Cl)C1,test_scaffolds
O=c1cccc2n1CC1CC2CN(Cc2ccc(F)cc2)C1,test_scaffolds
O=c1cccc2n1CC1CC2CN(Cc2cc(F)ccc2F)C1,test_scaffolds
CC1CN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC(C)O1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1cccc(-n2cnnc2)c1,test_scaffolds
Cc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)s1,test_scaffolds
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(O)cc1,test_scaffolds
O=S(=O)(Nc1cccc2cccnc12)c1ccc(O)cc1,test_scaffolds
CC1Cc2ccccc2N1S(=O)(=O)c1ccc(O)cc1,test_scaffolds
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1cccc(O)c1,test_scaffolds
CC1Cc2ccccc2N1S(=O)(=O)c1cccc(O)c1,test_scaffolds
Nc1ccc2nnc(SCC(=O)Nc3cccc4ccccc34)n2c1,test_scaffolds
Cc1noc(C)c1Cn1c(-c2cccc(N)c2)nc2ccccc21,test_scaffolds
Cc1noc(C)c1Cn1c(-c2ccc(N)cc2)nc2ccccc21,test_scaffolds
c1cncc(CNCCc2ccc3c(c2)OCO3)c1,test_scaffolds
COc1cc(N)ccc1NC(=O)CN1CCOCC1,test_scaffolds
N#CCC(=O)c1c[nH]c2ccc(OCc3ccccc3)cc12,test_scaffolds
CC(Cn1cccn1)NC(=O)c1cc(F)cc(C#N)c1,test_scaffolds
CN(Cc1ccsc1)C(=O)c1ccc2cccc(F)c2n1,test_scaffolds
N#Cc1ccc(-c2cccc(-c3ccn(CC4COCCO4)n3)c2)nc1,test_scaffolds
C1CCc2c(n[nH]c2-c2nc(CC3CCCO3)no2)C1,test_scaffolds
CN(C(=O)CCc1nnc(-c2cc3ccccc3[nH]2)o1)C1CCOC1,test_scaffolds
NC(=O)c1cccnc1N1CCC(Cn2cc(C3CC3)nn2)CC1,test_scaffolds
CCc1cnc(-c2cccc(-c3ccn(Cc4cc(C)on4)n3)c2)nc1,test_scaffolds
Cc1nn(C)c(C)c1C(C)NC(=O)Cn1nc2ccccc2n1,test_scaffolds
Cc1nn(C)c2nc(C3CCN(C(=O)c4cnccn4)CC3)ccc12,test_scaffolds
CC(=O)c1ccc(C(=O)NCc2cc(C)on2)s1,test_scaffolds
CN(C)S(=O)(=O)N1CCC(c2ccc3c(N)n[nH]c3n2)CC1,test_scaffolds
O=C1NCCN(C(=O)c2ccc(Cl)cc2)C1Cc1ccccc1,test_scaffolds
COc1ccccc1-c1noc(C(C)n2cccn2)n1,test_scaffolds
CC(=O)NCCC1CCCCN1C(=O)Cc1c(C)noc1C,test_scaffolds
O=C1CN(C(=O)CCCc2nc(-c3ccco3)no2)CCN1,test_scaffolds
Cc1nn(C)cc1C(=O)Nc1cnn(CC(=O)N2CCCCC2)c1,test_scaffolds
CNC(=O)Cn1cc(NC(=O)CCc2ccc(F)cc2)cn1,test_scaffolds
CCn1ccc(C(=O)N2CCCC2(C)C(=O)NC2CCCC2)n1,test_scaffolds
Cc1nc(CC(=O)N2CCCC2(C)C(=O)N2CCOCC2)cs1,test_scaffolds
CCc1noc(CCC(=O)N2CCCC2(C)C(=O)NC2CCCC2)n1,test_scaffolds
CNC(=O)C1(C)CCCN(C(=O)Cc2c(C)noc2C)C1,test_scaffolds
Cc1nn(C)cc1C(=O)N1CCCC1(C)C(=O)NC1CCCC1,test_scaffolds
CNC(=O)C1(C)CN(C(=O)Cc2csc(C)n2)CCO1,test_scaffolds
Cc1cc(C)n(CC(=O)N2CCOC(C)(C(N)=O)C2)n1,test_scaffolds
Cn1nccc1CN1CCOC(C(=O)N2CCCCCC2)C1,test_scaffolds
Cc1nc(CC(=O)N2CC(C(=O)N3CCN(C)CC3)C2)cs1,test_scaffolds
Cc1nc2ccc(C(=O)N3CC(C(=O)N4CCCCCC4)C3)cc2[nH]1,test_scaffolds
CC(NC(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1)c1ccccn1,test_scaffolds
Cc1cccnc1CNC(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,test_scaffolds
Cc1cccc(CNC(=O)C2CN(C(=O)Cc3ccc(F)cc3)C2)n1,test_scaffolds
Cc1nnsc1C(=O)N1CCOC(C(=O)NC2CCCC2)C1,test_scaffolds
Cc1nc(CC(=O)N2CCOC(C(=O)NC3CCCC3)C2)cs1,test_scaffolds
Cc1cc(NC(=O)CN2CCOC(C(=O)NC3CCCC3)C2)no1,test_scaffolds
O=C(NC1CCCC1)C1CCN(C(=O)Cn2nnc3ccccc32)C1,test_scaffolds
Cc1noc(C)c1C(=O)N1CCC(C(=O)NCCc2ccccc2)C1,test_scaffolds
Cc1nc(C)c(C(=O)N2CCC(C(=O)N3CCCCC3)C2)s1,test_scaffolds
O=C(CC1CCN(C(=O)c2cc[nH]n2)CC1)N1CCOCC1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCC(CC(=O)N(C)C)CC1,test_scaffolds
O=C(NCC1CC1)C1CN(C(=O)c2cn3cccnc3n2)C1,test_scaffolds
Cc1ccc2c(c1)cc(C(=O)N1CC(C(=O)NCC3CC3)C1)n2C,test_scaffolds
CCc1noc(CCC(=O)N2CC(C(=O)N3CCN(C)CC3)C2)n1,test_scaffolds
CC(C)(C(=O)N1CC(C(=O)NCC2CC2)C1)c1ccc(F)cc1,test_scaffolds
CC(C)(C(=O)N1CC(C(=O)NCC2CC2)C1)c1ccccc1F,test_scaffolds
CC(C)C(=O)N1CCC(CC(=O)N(Cc2ccccn2)C2CC2)CC1,test_scaffolds
CC(=O)N1CCC(CC(=O)Nc2nc3c(s2)CC(C)CC3)CC1,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)C2CN(C(=O)C(C)C)C2)n1,test_scaffolds
O=C(NC1CCCN(C(=O)c2cc[nH]n2)CC1)c1cnccn1,test_scaffolds
CC(NC(=O)Cn1cc(NC(=O)c2ccccn2)cn1)C1CC1,test_scaffolds
O=C(NC1CCCN(C(=O)c2csnn2)CC1)c1cnccn1,test_scaffolds
Cc1n[nH]cc1NC(=O)Cn1cccc(C(=O)NCC2CC2)c1=O,test_scaffolds
CCn1cc(NC(=O)Cn2cccc(C(=O)NCC3CC3)c2=O)cn1,test_scaffolds
CCn1cncc1C(=O)N1CCC(C(=O)NC2CCCC2)C1,test_scaffolds
CCc1noc(CCC(=O)N2CCC(C(=O)NC3CCCC3)C2)n1,test_scaffolds
Cc1noc(CCC(=O)N2CCC(C(=O)NC3CCCC3)C2)n1,test_scaffolds
NC(=O)Cn1cc(C(=O)Nc2cccc(-n3cccn3)c2)ccc1=O,test_scaffolds
Cc1cnc(CCNC(=O)c2cccn(CC(=O)N(C)C)c2=O)s1,test_scaffolds
CC(=O)N1CCCCC1c1ncc(C(=O)N2CCOCC2)c(C)n1,test_scaffolds
CC(=O)N1CCCCC1c1ncc(C(=O)Nc2ccccc2)c(C)n1,test_scaffolds
[H]N=c1n(CC=C)c2ccccc2n1CC(=O)c1cccs1,test_scaffolds
[H]N=c1n(CCC)c2ccccc2n1CC(=O)c1cccs1,test_scaffolds
OCCC1CN(Cc2nccs2)CCN1Cc1cccs1,test_scaffolds
O=C(CN1CCCC1=O)NCC(c1ccccc1)c1ccccc1,test_scaffolds
N#Cc1ccc(-c2ccccc2)nc1SCCN1CCOCC1,test_scaffolds
CC1CN(Cc2ccccc2)c2cc(N)ccc2O1,test_scaffolds
CCC1CN(Cc2ccccc2)c2cc(N)ccc2O1,test_scaffolds
CC1(C)CN(Cc2ccccc2)c2cc(N)ccc2O1,test_scaffolds
Cc1ccc(CN2CCOc3ccc(N)cc32)cc1,test_scaffolds
Cc1ccc(CN2CC(C)Oc3ccc(N)cc32)cc1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccccc1Br,test_scaffolds
Nc1ccc2c(c1)N(Cc1ccc(Cl)cc1)CCO2,test_scaffolds
CC1CN(Cc2ccc(Cl)cc2)c2cc(N)ccc2O1,test_scaffolds
Nc1ccc2c(c1)N(Cc1ccccc1Cl)CCO2,test_scaffolds
CC1CN(Cc2ccccc2Cl)c2cc(N)ccc2O1,test_scaffolds
Nc1ccc2c(c1)N(Cc1ccc(F)cc1)CCO2,test_scaffolds
CC1CN(Cc2ccc(F)cc2)c2cc(N)ccc2O1,test_scaffolds
CCC1CN(Cc2ccc(F)cc2)c2cc(N)ccc2O1,test_scaffolds
CC1(C)CN(Cc2ccc(F)cc2)c2cc(N)ccc2O1,test_scaffolds
Nc1ccc2c(c1)N(Cc1ccc(Br)cc1)CCO2,test_scaffolds
Nc1ccc2c(c1)N(Cc1cccc(Cl)c1)CCO2,test_scaffolds
CC1CN(Cc2cccc(Cl)c2)c2cc(N)ccc2O1,test_scaffolds
COC(=O)c1ccc(CN2CCOc3ccc(N)cc32)cc1,test_scaffolds
COC(=O)c1ccc(CN2CC(C)Oc3ccc(N)cc32)cc1,test_scaffolds
CCC1CN(Cc2ccc(C(=O)OC)cc2)c2cc(N)ccc2O1,test_scaffolds
COC(=O)c1ccc(CN2CC(C)(C)Oc3ccc(N)cc32)cc1,test_scaffolds
Nc1ccc2c(c1)N(Cc1c(F)cccc1Cl)CCO2,test_scaffolds
CC1CN(Cc2c(F)cccc2Cl)c2cc(N)ccc2O1,test_scaffolds
Nc1ccc2c(c1)N(Cc1ccccc1F)CCO2,test_scaffolds
CC1CN(Cc2ccccc2F)c2cc(N)ccc2O1,test_scaffolds
CCC1CN(Cc2ccccc2F)c2cc(N)ccc2O1,test_scaffolds
CC1(C)CN(Cc2ccccc2F)c2cc(N)ccc2O1,test_scaffolds
Cc1ccccc1CN1CCOc2ccc(N)cc21,test_scaffolds
Cc1ccccc1CN1CC(C)Oc2ccc(N)cc21,test_scaffolds
COc1cc(OC)cc(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
COc1ccc(OCC(O)CN2CCOCC2)cc1,test_scaffolds
CCc1c(C)nc(N)c(C#N)c1-c1ccc(OC)cc1,test_scaffolds
CCOCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,test_scaffolds
Cc1nnc(CN(C)Cc2nc(-c3cc(F)ccc3F)oc2C)o1,test_scaffolds
CN(Cc1nc2ccccc2[nH]1)C(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
CN(Cc1cnc2ccccc2n1)C(=O)c1cscn1,test_scaffolds
CC(=O)c1ccc2c(c1)N(Cc1ccccc1)CCO2,test_scaffolds
CC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)CCO2,test_scaffolds
COC(=O)c1ccc(CN2CCOc3ccc(C(C)=O)cc32)cc1,test_scaffolds
CC(=O)c1ccc2c(c1)N(Cc1ccccc1F)CCO2,test_scaffolds
CC(=O)c1ccc2c(c1)N(Cc1ccccc1C#N)CCO2,test_scaffolds
CC(=O)c1ccc2c(c1)N(Cc1ccccc1C#N)CC(C)O2,test_scaffolds
Nc1cccc(-c2cn3c(-c4ccccc4)csc3n2)c1,test_scaffolds
COc1ccc(-c2csc3nc(-c4cccc(N)c4)cn23)cc1,test_scaffolds
COc1cccc(-c2csc3nc(-c4cccc(N)c4)cn23)c1,test_scaffolds
Nc1ccc(-c2cn3c(-c4ccccc4)csc3n2)cc1,test_scaffolds
COc1cccc(-c2csc3nc(-c4ccc(N)cc4)cn23)c1,test_scaffolds
CC(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,test_scaffolds
CC(C)CNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,test_scaffolds
CCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,test_scaffolds
Clc1cccc(OCCCN2CCOCC2)c1Cl,test_scaffolds
Cc1ccc(Cl)c(OCCCN2CCOCC2)c1,test_scaffolds
Cc1cc(OCCCN2CCOCC2)ccc1Cl,test_scaffolds
Cc1ccc(C)c(OCCCN2CCOCC2)c1C,test_scaffolds
Clc1cccc(Cl)c1OCCCN1CCOCC1,test_scaffolds
COc1cccc(OC)c1OCCCN1CCOCC1,test_scaffolds
Cc1cc(Cl)ccc1OCCCN1CCOCC1,test_scaffolds
CCOc1ccccc1OCCCN1CCOCC1,test_scaffolds
CCCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2cnccn2)cc1,test_scaffolds
COc1ccc(-n2cc(-c3ccnc(NCc4ccco4)n3)cn2)cc1,test_scaffolds
O=C(NCCCN1CCOCC1)C12CC3CC(CC(C3)C1)C2,test_scaffolds
O=C(c1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,test_scaffolds
N#Cc1cc(C#N)c(SCC(=O)Nc2nccs2)nc1N,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2ccccc2C(F)(F)F)CC1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
O=C(c1ccncc1)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
COc1cccc(C(=O)N2CCN(Cc3cccnc3)CC2)c1,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(COc1ccccc1)N1CCN(Cc2ccncc2)CC1,test_scaffolds
Cc1ccc(-c2ccccc2CN2CCCC(N3CCOCC3)C2)o1,test_scaffolds
COC(=O)CN1CCN(C(=O)c2ccc3ccccc3n2)CC1=O,test_scaffolds
COc1ccc(OC)c(CN2CCN(C(=O)c3ccco3)CC2)c1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2ccc(Br)cc2)CC1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2cccc(Br)c2)CC1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3ccco3)CC2)c(OC)c1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)c3ccncc3)CC2)cc1,test_scaffolds
COc1ccccc1CN1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COc1cccc(CN2CCN(C(=O)c3ccncc3)CC2)c1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1OC,test_scaffolds
O=C(Cn1ccc(-c2cccnc2)n1)Nc1ccnn1-c1ccccc1,test_scaffolds
COc1cccc(CN2CCN(C(=O)c3ccco3)CC2)c1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2ccccc2Br)CC1,test_scaffolds
O=C(NCc1nc(-c2cccnc2)no1)c1ccc2ncsc2c1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(Br)cc1,test_scaffolds
CCOc1cccc(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
O=C(CNc1ccccc1)Nc1nnc(C2CCCO2)s1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(Cl)c(N)c2)CC(C)O1,test_scaffolds
Nc1cc(NC(=O)CN2CCOCC2)ccc1Cl,test_scaffolds
CC1CN(CC(=O)Nc2cccc(N)c2)CC(C)O1,test_scaffolds
CC1CN(CC(=O)Nc2cc(N)ccc2Cl)CC(C)O1,test_scaffolds
Cc1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1N,test_scaffolds
COc1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1N,test_scaffolds
COc1ccc(NC(=O)CN2CCOCC2)cc1N,test_scaffolds
CCc1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1N,test_scaffolds
CCc1ccc(NC(=O)CN2CCOCC2)cc1N,test_scaffolds
COc1ccc(N)cc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
Cc1ccc(N)cc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
COc1cc(N)ccc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(N)cc2Cl)CC(C)O1,test_scaffolds
Nc1ccc(NC(=O)CN2CCOCC2)c(Cl)c1,test_scaffolds
Cc1cc(N)ccc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
O=S1(=O)CCCCN1c1ccc2c(c1)CCCN2,test_scaffolds
Cc1ccc2c(N)nn(-c3cccc(Cl)c3)c2n1,test_scaffolds
Cc1ccc2c(N)nn(-c3ccc(Cl)cc3)c2n1,test_scaffolds
COc1ccc(-n2nc(N)c3ccc(C)nc32)cc1,test_scaffolds
COC(=O)Cc1ccc2nc(OC)c(C#N)cc2c1,test_scaffolds
CCN(CC)c1nc2ccc(CC(=O)OC)cc2cc1C#N,test_scaffolds
COC(=O)Cc1ccc2nc(N3CCCCC3)c(C#N)cc2c1,test_scaffolds
N#CCSc1nnc(CCOc2ccccc2)o1,test_scaffolds
Cc1ccccc1OCCc1nnc(SCC#N)o1,test_scaffolds
Cc1cccc(OCCc2nnc(SCC#N)o2)c1,test_scaffolds
Cc1ccc(OCCc2nnc(SCC#N)o2)cc1,test_scaffolds
O=S(=O)(CCCO)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=C(COc1ccc(Cl)cc1)N1CCC(O)CC1,test_scaffolds
O=C(COc1ccc(Cl)cc1Cl)N1CCC(O)CC1,test_scaffolds
COc1ccccc1OCC(=O)N1CCC(O)CC1,test_scaffolds
O=C(NCCO)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
O=C(NCCCO)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
O=C(C(c1ccccc1)c1ccccc1)N1CCC(CO)CC1,test_scaffolds
O=C(COc1ccc(Cl)cc1)N1CCC(CO)CC1,test_scaffolds
O=C(COc1ccc(Cl)cc1Cl)N1CCC(CO)CC1,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N1CCC(CO)CC1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(CO)CC2)cc1,test_scaffolds
COc1ccccc1OCC(=O)N1CCC(CO)CC1,test_scaffolds
O=C(C(c1ccccc1)c1ccccc1)N1CCCC(CO)C1,test_scaffolds
O=C(COc1ccc(Cl)cc1)N1CCCC(CO)C1,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N1CCCC(CO)C1,test_scaffolds
Cc1ccc(OCC(=O)N2CCCC(CO)C2)cc1,test_scaffolds
COc1ccccc1OCC(=O)N1CCCC(CO)C1,test_scaffolds
O=S(=O)(c1ccc(F)cc1)N1CCCC1CO,test_scaffolds
O=S(=O)(c1ccc(Cl)cc1)N1CCCC1CO,test_scaffolds
O=S(=O)(c1ccc(Br)cc1)N1CCCC1CO,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2CO)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2CO)cc1C,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2CO)c(C)c1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N2CCCC2CO)c1,test_scaffolds
CCc1ccc(S(=O)(=O)N2CCCC2CO)cc1,test_scaffolds
CC(C)c1ccc(S(=O)(=O)N2CCCC2CO)cc1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N2CCCC2CO)c(C)c1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC2CO)ccc1F,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)N1CCCC1CO,test_scaffolds
O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCCC1CO,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2CO)cc1C,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2CO)c(C)c1,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)N1CCCC1CO,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2CO)cc1OC,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2CO)c(OC)c1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)N2CCCC2CO)c1,test_scaffolds
O=S(=O)(c1ccc2c(c1)OCO2)N1CCCC1CO,test_scaffolds
COc1cc(C)c(C)cc1S(=O)(=O)N1CCCC1CO,test_scaffolds
COc1cc(C)c(S(=O)(=O)N2CCCC2CO)cc1C,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2CO)cc1Cl,test_scaffolds
Cc1cccc(S(=O)(=O)N2CCCC2CO)c1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC2CO)ccc1Cl,test_scaffolds
CC(C)(C)c1ccc(S(=O)(=O)N2CCCC2CO)cc1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCCC2CO)cc1,test_scaffolds
CC(C)Oc1ccc(S(=O)(=O)N2CCCC2CO)cc1,test_scaffolds
COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1CO,test_scaffolds
Cc1ccccc1S(=O)(=O)N1CCCC1CO,test_scaffolds
O=S(=O)(c1cccc(Cl)c1)N1CCCC1CO,test_scaffolds
O=S(=O)(c1ccccc1Cl)N1CCCC1CO,test_scaffolds
CC(CO)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
O=C(CCOc1ccccc1)Nc1ccc(CCO)cc1,test_scaffolds
O=S(=O)(CCc1ccccc1)Nc1ccc(CCO)cc1,test_scaffolds
CCc1csc(CNC(=O)c2ccc(N3CCCC3CO)nc2)n1,test_scaffolds
Cc1cc(OCC(O)CN2CCOCC2)cc(C)c1Cl,test_scaffolds
Cc1cc(Cl)ccc1OCC(O)CN1CCOCC1,test_scaffolds
CC(C)(C)c1ccccc1OCC(O)CN1CCOCC1,test_scaffolds
CN1CCN(C(=O)c2ccc3ccccc3n2)CC1=O,test_scaffolds
c1ccc(SCc2nc(-c3cnccn3)no2)cc1,test_scaffolds
CC1C(=O)N(c2ccccc2)CCN1C(=O)c1ccoc1,test_scaffolds
O=C1N(CCCc2ccccc2)CCCC1(O)CN1CCOCC1,test_scaffolds
CC(CNC(=O)c1cc(CN2CCOCC2)on1)c1ccccc1,test_scaffolds
COc1ccc2c(c1)CC(c1nc(Cc3ccsc3)no1)CO2,test_scaffolds
Cc1ccccc1-n1nc(C)c2[nH]c(-c3cnn(C)c3C)nc21,test_scaffolds
COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1OC,test_scaffolds
CSc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2ccccc2Br)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)CC(C)C)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2ccc(Br)cc2)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2cccc(Br)c2)CC1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)CC(C)C)CC2)c1,test_scaffolds
COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)c(OC)c1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
COc1cc(CN2CCN(C(=O)CC(C)C)CC2)cc(OC)c1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,test_scaffolds
COc1cccc(CN2CCN(C(=O)CC(C)C)CC2)c1OC,test_scaffolds
COc1cccc(CN2CCN(C(=O)CC(C)C)CC2)c1,test_scaffolds
COc1ccccc1CN1CCN(C(=O)CC(C)C)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
Cc1cc(-c2nc3c(cnn3Cc3cccs3)[nH]2)n(C)n1,test_scaffolds
O=C(COc1ccccc1)N1CCCCC1CCO,test_scaffolds
O=C(COc1ccc(Cl)cc1)N1CCCCC1CCO,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N1CCCCC1CCO,test_scaffolds
Cc1ccc(OCC(=O)N2CCCCC2CCO)cc1,test_scaffolds
COc1ccccc1OCC(=O)N1CCCCC1CCO,test_scaffolds
O=C(NCCCCO)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Nc1c(Cc2ccc3c(c2)OCCO3)cnn1-c1ccccc1,test_scaffolds
Cc1nc(CCc2nc(-c3cc(F)ccc3C)no2)n[nH]1,test_scaffolds
Cn1ncnc1-c1ccnc(NCCCn2cccn2)n1,test_scaffolds
COCCN1CC(c2nc(C(=O)OC)c(C)[nH]2)CC1=O,test_scaffolds
OC1(c2ccccc2)CCN(Cc2ncc(F)cc2F)C1,test_scaffolds
O=C(c1ccncc1)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CSc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
O=S(=O)(Cc1ccccc1)c1ccc2c(c1)CCCN2,test_scaffolds
Cc1ccccc1CS(=O)(=O)c1ccc2c(c1)CCCN2,test_scaffolds
Cc1cccc(CS(=O)(=O)c2ccc3c(c2)CCCN3)c1,test_scaffolds
Cc1ccc(CS(=O)(=O)c2ccc3c(c2)CCCN3)cc1,test_scaffolds
O=S(=O)(Cc1ccccc1F)c1ccc2c(c1)CCCN2,test_scaffolds
O=S(=O)(Cc1cccc(F)c1)c1ccc2c(c1)CCCN2,test_scaffolds
O=S(=O)(Cc1ccc(F)cc1)c1ccc2c(c1)CCCN2,test_scaffolds
O=C(c1cccc(Cl)c1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
CCc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
COc1cccc(CN2CCN(C(=O)c3ccncc3)CC2)c1OC,test_scaffolds
Cc1cc(-c2ccc(Br)cc2)c(C#N)c(N)n1,test_scaffolds
CC(C)Cc1cn[nH]c1C1CCCN(Cc2ccco2)C1,test_scaffolds
COc1cc(CN2CCN(S(C)(=O)=O)CC2)cc(OC)c1O,test_scaffolds
CCOc1cc(CN2CCN(C(=O)c3ccco3)CC2)ccc1OC,test_scaffolds
COc1cc(CN2CCN(S(C)(=O)=O)CC2)cc(OC)c1OC,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,test_scaffolds
CCc1ccc(CN2CCN(C(=O)c3ccncc3)CC2)cc1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)c3ccncc3)CC2)c1,test_scaffolds
CCc1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1,test_scaffolds
[H]N=c1n(CC)c2ccccc2n1CC(O)c1ccco1,test_scaffolds
O=C(c1ccncc1)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2cccc(Br)c2)CC1,test_scaffolds
CSc1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1,test_scaffolds
[H]N=c1n(CC)c2ccccc2n1CC(=O)c1ccco1,test_scaffolds
O=C(c1ccncc1)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
[H]N=c1n(CC=C)c2ccccc2n1CC(O)c1ccco1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
COc1cc(OC)c(OC)cc1CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
O=C(c1ccncc1)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
COc1ccc(CN2CCN(C(=O)CCC3CCCC3)CC2)cc1,test_scaffolds
COc1ccc(CN2CCN(S(C)(=O)=O)CC2)c(OC)c1OC,test_scaffolds
COc1cccc(C(=O)N2CCN(Cc3cccnc3)CC2)c1OC,test_scaffolds
Cc1ccc(C(=O)N2CCC(Cn3cc(CCCO)nn3)CC2)s1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
COc1ccccc1CN1CCN(C(=O)CCC2CCCC2)CC1,test_scaffolds
[H]N=c1n(C)c2ccccc2n1CC(O)c1ccco1,test_scaffolds
Cc1ccc2ncnc(NCCCN3CCOCC3)c2c1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(OC(F)F)cc1,test_scaffolds
OC(COc1ccc2c(c1)OCO2)CN1CCOCC1,test_scaffolds
Cc1ccc(C)c(OCC(O)CN2CCOCC2)c1,test_scaffolds
O=C(NC1CCC1)c1cc(CN2CCOCC2)on1,test_scaffolds
O=S1(=O)N=C(N2CCN(Cc3ccccc3)CC2)c2ccccc21,test_scaffolds
CC(C)CN1CC(c2nc(-c3ccc(F)cc3)c[nH]2)CC1=O,test_scaffolds
COC(=O)C1CCCN1C(=O)CCc1nnc(-c2cc(C)oc2C)o1,test_scaffolds
O=C(NCCCN1CCOCC1)c1c(Cl)cccc1Cl,test_scaffolds
Cc1ccc(NC(=O)CN2CCOCC2)c(Br)c1,test_scaffolds
CCOc1cc2c(C#N)c(N(CC)CC)nc(N)c2c(N)n1,test_scaffolds
CCN(CC)c1nc(N)c2c(N)nc(OC)cc2c1C#N,test_scaffolds
COC(=O)c1cc(NC(=O)CN2CCOCC2)cc(C(=O)OC)c1,test_scaffolds
CC1CCc2c(sc3ncnc(NCCN4CCOCC4)c23)C1,test_scaffolds
COc1cccc2c1OCC(NCc1cccc3c1OCO3)C2,test_scaffolds
Cc1ccccc1-c1c[nH]c(C2CC(=O)N(C(C)(C)C)C2)n1,test_scaffolds
O=C(Cc1ccc(Br)cc1)NCCN1CCOCC1,test_scaffolds
O=C1Cc2cc(NC(=O)c3ccc4occc4c3)ccc2N1,test_scaffolds
Cc1ccn2c(=O)c(-c3nc(Cc4ccccc4)no3)cnc2c1,test_scaffolds
O=C(Cc1cccs1)NCCN1CCOCC1,test_scaffolds
CCCC(C)C(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CC#CC(=O)N1CCCC2CN(C(=O)Cc3ccccc3)CCC21,test_scaffolds
CCOC(=O)c1cnc2ccc(F)cc2c1NCc1ccccc1,test_scaffolds
Cc1[nH]c2ccc(F)cc2c(=O)c1CN1CCc2ccccc2C1,test_scaffolds
Cc1[nH]c2c(Cl)cccc2c(=O)c1CN1CCc2ccccc2C1,test_scaffolds
Cc1[nH]c2ccccc2c(=O)c1CN1CCc2ccccc2C1,test_scaffolds
COc1ccc2[nH]c(C)c(CN3CCc4ccccc4C3)c(=O)c2c1,test_scaffolds
CC(=O)c1ccc2[nH]c(C)c(CN3CCc4ccccc4C3)c(=O)c2c1,test_scaffolds
COc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N,test_scaffolds
O=c1[nH]c(=O)n(-c2ccccc2)c2c1CN(C1CCCCC1)CN2,test_scaffolds
Nc1nc2oc3ccccc3c(=O)c2cc1C(=O)NCc1ccccc1,test_scaffolds
CNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)NCCN1CCOCC1,test_scaffolds
NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,test_scaffolds
Cc1ccc(CCNc2ncc(C)c(-c3ccnn3C)n2)s1,test_scaffolds
CC(C)Cc1cn[nH]c1C1CCCN(Cc2cccc3c2OCO3)C1,test_scaffolds
CC(C)c1csc(CN2CCN(c3cnn(C)c(=O)c3)CC2)n1,test_scaffolds
COc1cccc(OCC(O)CN2CC(C)OC(C)C2)c1,test_scaffolds
OC(COCc1ccccc1F)CN1CCN(c2ccccc2)CC1,test_scaffolds
O=c1nncc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]1,test_scaffolds
Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,test_scaffolds
CCOC(=O)c1cnc(N2CCN(c3ccccc3)CC2)nc1N,test_scaffolds
CCOC(=O)c1cnc(NCCc2ccccc2)nc1N,test_scaffolds
O=c1c2cnc3cc(C(F)(F)F)ccc3c2sc2nncn12,test_scaffolds
C=CCn1cnc2sc3c(c2c1=O)CCCCC3,test_scaffolds
N#CCn1cnc2sc3c(c2c1=O)CCCCC3,test_scaffolds
NC(=O)Cn1cnc2sc3c(c2c1=O)CCCCC3,test_scaffolds
Cc1cccc(-c2cc3nc(-c4ccc(C)o4)c(C#N)c(N)n3n2)c1,test_scaffolds
Cc1cccc(-c2cc3ncnc(-n4ncc(C#N)c4N)c3s2)c1,test_scaffolds
c1ccc2c(CCNCc3ccncc3)c[nH]c2c1,test_scaffolds
N#Cc1cccnc1NCCc1c[nH]c2ccccc12,test_scaffolds
COc1ccc2[nH]cc(CCNc3ncccc3C#N)c2c1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)CN1CCOCC1,test_scaffolds
CC(C)c1ccc(OCC(O)CN2CCOCC2)cc1,test_scaffolds
Nc1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
O=C(OCCN1CCOCC1)C(c1ccccc1)c1ccccc1,test_scaffolds
Nc1nc2ccccc2cc1C(=O)Nc1ccc(F)cc1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)NCCCN1CCOCC1,test_scaffolds
COc1cc(-c2nc3cnn(C4CCCCC4)c3[nH]2)ccc1O,test_scaffolds
Cc1cc(C)c(NC(=O)CN2CCOCC2)c(C)c1,test_scaffolds
O=C1CC(c2nc(Cc3nc4ccccc4s3)no2)CN1,test_scaffolds
COc1ccc(NC(C)=O)c(NC(=O)CN2CCOCC2)c1,test_scaffolds
NC(=O)c1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
Cc1ccccc1N1CCCN(C(=O)c2cn[nH]c2)CC1,test_scaffolds
CN1CCN(C(=O)C2(c3ccc(F)cc3)CC2)CC1=O,test_scaffolds
O=C(CN1CCCC1=O)N1CCC(CCn2cccn2)CC1,test_scaffolds
Cc1cc(CN(C)C(=O)c2c(C)cc(=O)oc2C)n[nH]1,test_scaffolds
c1cc(-c2nc3c(cnn3Cc3cccs3)[nH]2)cc(-n2cccn2)c1,test_scaffolds
O=C(CN1CCOCC1)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(F)cc1F,test_scaffolds
CCOc1nc2ccccc2c(N)c1Br,test_scaffolds
COc1cc2cc(C#N)c(N(C)C)nc2cc1OC,test_scaffolds
CN(C)c1nc2ccc(Br)cc2cc1C#N,test_scaffolds
COc1cc2cc(C#N)c(N(C)C)nc2cc1Cl,test_scaffolds
CCN(CC)c1nc2cc(OC)ccc2cc1C#N,test_scaffolds
CCN(CC)c1nc2ccc(OC)cc2cc1C#N,test_scaffolds
CCOc1ccc2nc(N(CC)CC)c(C#N)cc2c1,test_scaffolds
CCN(CC)c1nc2cc(OC)c(OC)cc2cc1C#N,test_scaffolds
CCN(CC)c1nc2cc(Cl)c(OC)cc2cc1C#N,test_scaffolds
Cc1ccc2cc(C#N)c(N3CCCCC3)nc2c1,test_scaffolds
Cc1ccc2nc(N3CCCCC3)c(C#N)cc2c1,test_scaffolds
COc1ccc2cc(C#N)c(N3CCCCC3)nc2c1,test_scaffolds
CCOc1ccc2nc(N3CCCCC3)c(C#N)cc2c1,test_scaffolds
CCOc1ccc2nc(N(C)C)c(CC#N)cc2c1,test_scaffolds
COc1cc2cc(CC#N)c(N(C)C)nc2cc1OC,test_scaffolds
CN(C)c1nc2ccc(Br)cc2cc1CC#N,test_scaffolds
COc1cc2cc(CC#N)c(N(C)C)nc2cc1Cl,test_scaffolds
CCN(CC)c1nc2c(C)cccc2cc1CC#N,test_scaffolds
CCN(CC)c1nc2cc(C)ccc2cc1CC#N,test_scaffolds
CCN(CC)c1nc2ccc(C)cc2cc1CC#N,test_scaffolds
CCN(CC)c1nc2cc(OC)ccc2cc1CC#N,test_scaffolds
CCN(CC)c1nc2ccc(OC)cc2cc1CC#N,test_scaffolds
CCOc1ccc2nc(N(CC)CC)c(CC#N)cc2c1,test_scaffolds
CCN(CC)c1nc2cc(OC)c(OC)cc2cc1CC#N,test_scaffolds
N#CCc1cc2ccccc2nc1N1CCCCC1,test_scaffolds
COc1ccc2cc(CC#N)c(N3CCCCC3)nc2c1,test_scaffolds
COc1ccc2nc(N3CCCCC3)c(CC#N)cc2c1,test_scaffolds
COc1ccc2cc(CCC#N)c(N(C)C)nc2c1,test_scaffolds
COc1ccc2nc(N(C)C)c(CCC#N)cc2c1,test_scaffolds
CCOc1ccc2nc(N(C)C)c(CCC#N)cc2c1,test_scaffolds
COc1cc2cc(CCC#N)c(N(C)C)nc2cc1OC,test_scaffolds
CCc1ccc2nc(N(C)C)c(CCC#N)cc2c1,test_scaffolds
COc1cc2cc(CCC#N)c(N(C)C)nc2cc1Cl,test_scaffolds
CCN(CC)c1nc2ccccc2cc1CCC#N,test_scaffolds
CCN(CC)c1nc2c(C)cccc2cc1CCC#N,test_scaffolds
CCN(CC)c1nc2cc(C)ccc2cc1CCC#N,test_scaffolds
CCN(CC)c1nc2ccc(C)cc2cc1CCC#N,test_scaffolds
CCN(CC)c1nc2cc(OC)ccc2cc1CCC#N,test_scaffolds
CCN(CC)c1nc2ccc(OC)cc2cc1CCC#N,test_scaffolds
CCOc1ccc2nc(N(CC)CC)c(CCC#N)cc2c1,test_scaffolds
N#CCCc1cc2ccccc2nc1N1CCCCC1,test_scaffolds
COc1ccc2nc(N3CCCCC3)c(CCC#N)cc2c1,test_scaffolds
N#Cc1ccc(OCC(=O)N2CCCCC2CCO)cc1,test_scaffolds
Nc1cc(Br)ccc1N1CCN(c2ncccn2)CC1,test_scaffolds
COc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N,test_scaffolds
COc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1C#N,test_scaffolds
COC(=O)c1sc2nc(N)c(C#N)c(C)c2c1N,test_scaffolds
Cc1cc2ncn(-c3ccc(N)cc3Cl)c2cc1C,test_scaffolds
N#Cc1ccc(CN2CCc3ccccc3C2)c(F)c1,test_scaffolds
N#Cc1ccc(F)c(CN2CCc3ccccc3C2)c1,test_scaffolds
Cc1csc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)n1,test_scaffolds
COc1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
COc1ccc(-c2c(C)c(C)nc(N)c2C#N)cc1,test_scaffolds
CCOc1ccc(OCC)c2c(Cl)c(C#N)cnc12,test_scaffolds
CCOC(=O)c1cnc2c(OCC)cccc2c1Cl,test_scaffolds
CCOC(=O)c1cnc2c(C)cc(F)cc2c1Cl,test_scaffolds
CCOC(=O)c1cnc2c(OC)ccc(C)c2c1Cl,test_scaffolds
Cc1ccc(CC(=O)NCCN2CCOCC2)cc1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2ccc(SC)cc2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccccc2OC)CC1,test_scaffolds
CC(C)(C)c1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
OC(COCc1ccccc1)CN1CCN(c2ccccc2F)CC1,test_scaffolds
c1ccc(-c2cc(N3CCOCC3)c3ccccc3n2)nc1,test_scaffolds
Cc1ccc(-c2cccc(-c3ccn(Cc4cscn4)n3)c2)nn1,test_scaffolds
COc1ccc(OCCN2CCNC2=O)c(N)c1,test_scaffolds
Nc1cc(Cl)ccc1OCCN1CCNC1=O,test_scaffolds
Nc1ccc(OCCN2CCNC2=O)c(Cl)c1,test_scaffolds
COc1ccc(N)cc1OCCN1CCNC1=O,test_scaffolds
COc1cc(C#N)ccc1OCCN1CCNC1=O,test_scaffolds
CN1CCN(C(=O)C23CCC(C)(C(=O)C2)C3(C)C)CC1,test_scaffolds
CCN1CCN(C(=O)C23CCC(C)(C(=O)C2)C3(C)C)CC1,test_scaffolds
CCC(=O)c1ccc(OCCN2CCNC2=O)cc1,test_scaffolds
COc1cc(C(C)=O)ccc1OCCN1CCNC1=O,test_scaffolds
CCC(=O)c1ccccc1OCCN1CCNC1=O,test_scaffolds
O=C1NCCN1CCOc1ccc(Br)cc1,test_scaffolds
O=C1NCCN1CCOc1cccc(Br)c1,test_scaffolds
O=C1NCCN1CCOc1ccccc1Br,test_scaffolds
O=C1NCCN1CCOc1ccc(F)cc1Br,test_scaffolds
Cc1noc(C)c1CCN(C)Cc1nc2c(C)cccc2[nH]1,test_scaffolds
CCN(CCCN1CCOCC1)C(=O)c1cccc(C#N)c1,test_scaffolds
Cc1cc(C)nc(NC(=O)Cc2ccccc2N)n1,test_scaffolds
Nc1cc(C(=O)Nc2nncs2)ccc1Cl,test_scaffolds
Nc1ccccc1OCC(=O)Nc1nncs1,test_scaffolds
Nc1ccc(Cl)c(C(=O)Nc2nncs2)c1,test_scaffolds
Nc1cc(Cl)ccc1C(=O)Nc1nncs1,test_scaffolds
Nc1ccc(C(=O)Nc2nncs2)c(Cl)c1,test_scaffolds
Nc1ccc(Cl)cc1C(=O)Nc1nncs1,test_scaffolds
COc1ccc(C(=O)Nc2nncs2)cc1N,test_scaffolds
COc1cc(N)c(C(=O)Nc2nncs2)cc1OC,test_scaffolds
Nc1cc(C(=O)NC2CCOC2=O)ccc1Cl,test_scaffolds
Nc1ccc(Cl)c(C(=O)NC2CCOC2=O)c1,test_scaffolds
Nc1cc(Cl)ccc1C(=O)NC1CCOC1=O,test_scaffolds
Nc1ccc(C(=O)NC2CCOC2=O)c(Cl)c1,test_scaffolds
Nc1ccc(Cl)cc1C(=O)NC1CCOC1=O,test_scaffolds
COc1ccc(C(=O)NC2CCOC2=O)cc1N,test_scaffolds
COc1cc(N)c(C(=O)NC2CCOC2=O)cc1OC,test_scaffolds
OC(COc1ccc(Br)cc1)CN1CCOCC1,test_scaffolds
O=C(NCc1nc(-c2ccsc2)no1)c1ccccc1,test_scaffolds
CCc1nc(N)c(C#N)c(-c2ccc(N(C)C)cc2)c1C,test_scaffolds
O=C(NC1CCCCC1)c1nccnc1C(=O)N1CCCCC1,test_scaffolds
CCc1c(C(=O)NCc2ccco2)nnn1-c1ccccc1,test_scaffolds
Nc1cccnc1Oc1ccc2sc(=O)oc2c1,test_scaffolds
O=C(CCc1cn[nH]c1)N1CCCC(OCc2ccccc2)C1,test_scaffolds
Cc1cc(C)nc(NC(=O)C2CNc3ccccc3O2)n1,test_scaffolds
CC(C)c1ccc(-n2cc(C(=O)NCc3ccco3)nn2)cc1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(NC(=O)CC(C)C)cc2)s1,test_scaffolds
N#Cc1ccccc1OCC(=O)Nc1nncs1,test_scaffolds
N#Cc1ccnc(Oc2ccc3sc(=O)oc3c2)c1,test_scaffolds
N#Cc1ccc(Oc2ccc3sc(=O)oc3c2)nc1,test_scaffolds
N#Cc1cccnc1Oc1ccc2sc(=O)oc2c1,test_scaffolds
O=C(Nc1nncs1)c1ccc(F)cc1Br,test_scaffolds
O=C(Nc1nncs1)c1cc(F)ccc1Br,test_scaffolds
O=C(Nc1nncs1)c1cc(Br)ccc1F,test_scaffolds
O=C(Nc1nncs1)c1ccc(Br)cc1F,test_scaffolds
O=C(NC1CCOC1=O)c1cccc(Br)c1,test_scaffolds
O=C(NC1CCOC1=O)c1ccccc1Br,test_scaffolds
O=C(NC1CCOC1=O)c1ccc(F)cc1Br,test_scaffolds
O=C(NC1CCOC1=O)c1cc(F)ccc1Br,test_scaffolds
O=C(NC1CCOC1=O)c1cc(Br)ccc1F,test_scaffolds
O=C(NC1CCOC1=O)c1ccc(Br)cc1F,test_scaffolds
CCC(=O)Oc1ccc(C(=O)Nc2nnc(C)s2)cc1OC,test_scaffolds
Nc1cc(Cl)ccc1SCc1cccnc1,test_scaffolds
CCCN(C(C)=O)c1nc(-c2ccc(C)cc2)cs1,test_scaffolds
COc1ccc(OCC(=O)N2CCCCC2)c(N)c1,test_scaffolds
Nc1ccc(F)cc1OCC(=O)N1CCCCC1,test_scaffolds
Nc1cc(Cl)ccc1OCC(=O)N1CCCCC1,test_scaffolds
Nc1ccc(OCC(=O)N2CCCCC2)c(Cl)c1,test_scaffolds
Cc1cc(C)n(C(=O)CSc2nc(N)c(C#N)cc2C#N)n1,test_scaffolds
COc1ccc(N)cc1OCC(=O)N1CCCCC1,test_scaffolds
N#CCc1ccc(OCC(=O)N2CCCCC2)cc1,test_scaffolds
CC(=O)c1ccccc1OCC(=O)N1CCCCC1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,test_scaffolds
CC(=O)c1cccc(OCC(=O)N2CCCCC2)c1,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(=O)N1CCCCC1,test_scaffolds
CCC(=O)c1ccccc1OCC(=O)N1CCCCC1,test_scaffolds
O=C(COc1cccc(Br)c1)N1CCCCC1,test_scaffolds
O=C(COc1ccc(F)cc1Br)N1CCCCC1,test_scaffolds
CC1=CCC2(C#N)C3(N=C(N)C2(C#N)C1)OCCO3,test_scaffolds
N#CCSc1nc(N)c(C#N)c(-c2ccccc2)c1C#N,test_scaffolds
CCc1nn2c(ncc3c(=O)[nH]ccc32)c1-c1ccccc1,test_scaffolds
Cc1nn2c(ncc3c(=O)[nH]ccc32)c1-c1ccc(Cl)cc1,test_scaffolds
COC(=O)c1c(C)nc2cc[nH]c(=O)c2c1-c1ccc(F)cc1,test_scaffolds
COC(=O)c1c(C)nc2cc[nH]c(=O)c2c1-c1ccc(OC)cc1,test_scaffolds
c1ccc2c(-c3ccnc(N4CCOCC4)n3)c[nH]c2c1,test_scaffolds
CCOC(=O)c1sc(Nc2nc3c(c(=O)[nH]2)CCC3)nc1C,test_scaffolds
Cc1nc(-c2cccs2)c(CCC(=O)NC2CCCC2)s1,test_scaffolds
COc1ccccc1-c1ccnc2nc(N3CCCC3)[nH]c(=O)c12,test_scaffolds
CCOC(=O)C1CCN(c2nc(N)cc(=O)[nH]2)CC1,test_scaffolds
CCOC(=O)C1CCCN(c2nc(N)cc(=O)[nH]2)C1,test_scaffolds
Cc1nn2c(ncc3c(=O)[nH]ccc32)c1-c1ccc(F)cc1,test_scaffolds
CCc1nn2c(ncc3c(=O)[nH]ccc32)c1-c1ccc(F)cc1,test_scaffolds
CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
Cc1cc(NC(=O)CSc2nc3cc(C)c(C)cc3[nH]2)no1,test_scaffolds
Cc1ccc(CSc2nnc(-c3cc(C)n[nH]3)n2N)cc1,test_scaffolds
Cn1ncc(Cl)c1C(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1csc(SCC(=O)N2CCCC(C)C2)n1,test_scaffolds
C#CCSc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N,test_scaffolds
C#CCSc1nc(N)c(C#N)c(-c2cccc(Cl)c2)c1C#N,test_scaffolds
[H]N=c1n(C)c2ccccc2n1CC(=O)c1cccs1,test_scaffolds
NC(=O)c1oc2ccc(Cl)cc2c1NC(=O)CN1CCOCC1,test_scaffolds
O=C(NCCCN1CCOCC1)C1CC(=O)N(c2ccc(O)cc2)C1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)c3ccco3)CC2)c1,test_scaffolds
CCC(=O)c1ccc(OCC(O)CN2CCOCC2)cc1,test_scaffolds
O=C(c1ccccc1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
CCOCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
O=C(c1cccs1)N1CCC(N2CCOCC2)CC1,test_scaffolds
CC1=C(C(=O)OCCOC(C)C)C2(O)C(=O)c3ccccc3C2(O)N1,test_scaffolds
COc1nc(N)c(C#N)c(-c2ccccc2F)c1C#N,test_scaffolds
CCc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C,test_scaffolds
CCc1nc(N)c(C#N)c(-c2ccc(OC)c(OC)c2)c1C,test_scaffolds
O=C(NC(N1CCCCC1)C(Cl)(Cl)Cl)c1ccco1,test_scaffolds
CC(C)N(C(=O)CN1CCOCC1)c1ccccc1,test_scaffolds
Cc1cc(C(=O)N(C)CCC#N)c2ccccc2n1,test_scaffolds
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CN1CCOCC1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Nc2ccccc2)CC1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Nc2ccccc2F)CC1,test_scaffolds
CN(CCO)c1cc(C(F)(F)F)nc2ccccc12,test_scaffolds
O=C(c1[nH]nc2c1CCCC2)N1CCc2[nH]nc(C3CCCC3)c2C1,test_scaffolds
O=C(Nc1nncs1)c1ccc(Cl)cc1O,test_scaffolds
COc1ccc(C(=O)Nc2nncs2)c(O)c1,test_scaffolds
COc1cccc(C(=O)Nc2nncs2)c1O,test_scaffolds
O=C(Nc1nncs1)c1cc(Cl)ccc1O,test_scaffolds
O=C(NC1CCOC1=O)c1ccc(O)c(Cl)c1,test_scaffolds
O=C(NC1CCOC1=O)c1ccc(Cl)cc1O,test_scaffolds
COc1ccc(C(=O)NC2CCOC2=O)c(O)c1,test_scaffolds
COc1cccc(C(=O)NC2CCOC2=O)c1O,test_scaffolds
O=C(NC1CCOC1=O)c1cc(Cl)ccc1O,test_scaffolds
CCOC(=O)c1nn(CC2CC2)c2c1CN(Cc1ccc(C)o1)CC2,test_scaffolds
COc1ccc(C(=O)NCc2csc(C)n2)cc1F,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)NCCn2cccn2)cc1,test_scaffolds
Cc1c[nH]c(C(=O)N(CC=Cc2ccccc2)C2CC2)n1,test_scaffolds
Cn1nc(-c2cccnc2)c2[nH]c(-c3ccc(-n4cccn4)cc3)nc21,test_scaffolds
CC1CCc2ccccc2N1C(=O)c1cccc(O)c1,test_scaffolds
CC1CCc2ccccc2N1C(=O)c1ccc(O)cc1,test_scaffolds
CCc1csc(CNC(=O)c2ccc(N(C)C)nc2)n1,test_scaffolds
CC(=O)NCc1nc(C2(c3ccc(C)cc3)CCCC2)no1,test_scaffolds
CCCc1noc(CN2CCN(C(=O)c3cccs3)CC2)n1,test_scaffolds
CCN(Cc1cnn(C(C)C)c1)C(=O)c1ccnnc1,test_scaffolds
Cc1cc(C)n(CCN(C)c2nncc(-c3ccc(Cl)cc3)n2)n1,test_scaffolds
c1cc(OC2CCCC2)ccc1CN1CCCC(N2CCOCC2)C1,test_scaffolds
O=C(c1cccc(O)c1)N1CCCc2ccccc21,test_scaffolds
O=C(c1ccc(O)cc1)N1CCCc2ccccc21,test_scaffolds
Cc1ccc(C(=O)NCCc2cccs2)cc1O,test_scaffolds
O=C(NCCc1cccs1)c1ccc(O)c(Cl)c1,test_scaffolds
COc1ccc(C(=O)NCCc2cccs2)c(O)c1,test_scaffolds
COc1cccc(C(=O)NCCc2cccs2)c1O,test_scaffolds
CCCC(C)NC(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1=O,test_scaffolds
O=C(NCCCN1CCOCC1)c1cccc2ccccc12,test_scaffolds
O=C(NC1CC(=O)N(CCc2cccc(Cl)c2)C1)c1ccccn1,test_scaffolds
Nc1ccc2nc(NC(=O)CN3CCOC3=O)sc2c1,test_scaffolds
COCc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OC,test_scaffolds
O=c1c(-c2nc(Cc3ccc(F)cc3)no2)cnc2ccccn12,test_scaffolds
O=C1CCC(c2nc(-c3ccc(F)cc3Cl)no2)N1,test_scaffolds
O=C(c1ccncc1)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
COc1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1,test_scaffolds
CCOc1ccc(CN2CCN(C(=O)c3ccncc3)CC2)cc1,test_scaffolds
Cc1ccc(OCC(=O)N2CCN(Cc3ccncc3)CC2)cc1,test_scaffolds
O=C(Cc1nc2ccccc2o1)NCCc1ccco1,test_scaffolds
COc1cc(-c2nc3c([nH]2)c(C2CC2)nn3C)cc2c1OCO2,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
CCOc1ccc(CN2CCN(S(=O)(=O)CC)CC2)cc1OC,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2cccc(Br)c2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccc(OC)cc2OC)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccc(SC)cc2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2cccc(OC)c2OC)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2ccc(OC)c(OC)c2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2ccc(CC)cc2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2cccc(C)c2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(CCCc2ccccc2)CC1,test_scaffolds
O=C1OC(N2CCN(C(=O)c3ccco3)CC2)c2ccccc21,test_scaffolds
CCOC(=O)C1CCN(C2OC(=O)c3ccccc32)CC1,test_scaffolds
NC(=O)C1CCN(C2OC(=O)c3ccccc32)CC1,test_scaffolds
Nc1ccc(Sc2ccc(C(F)(F)F)cn2)cc1,test_scaffolds
Nc1ccccc1Sc1ccc(C(F)(F)F)cn1,test_scaffolds
Nc1cc(C(F)(F)F)ccc1Sc1ccccn1,test_scaffolds
Nc1ccc(Sc2ccccn2)cc1C(F)(F)F,test_scaffolds
Nc1cc(Br)ccc1Sc1ccccn1,test_scaffolds
Nc1ccc(Sc2nnnn2C2CCCC2)nc1,test_scaffolds
Nc1cccnc1Sc1nnnn1C1CCCC1,test_scaffolds
Cn1cnnc1Sc1ccc(C(F)(F)F)cc1N,test_scaffolds
Cn1cnnc1Sc1ccc(N)c(C(F)(F)F)c1,test_scaffolds
Cn1cnnc1Sc1ccc(Br)cc1N,test_scaffolds
CC(=O)Nc1ccc(Sc2ccc(N)cn2)cc1,test_scaffolds
CC(=O)Nc1ccc(Sc2ncccc2N)cc1,test_scaffolds
Nc1ccc(OCCOc2ccccc2)c(Cl)c1,test_scaffolds
Nc1ccccc1CSc1nnnn1-c1ccccc1,test_scaffolds
Nc1cccc(CSc2nnnn2-c2ccccc2)c1,test_scaffolds
CCCc1cc(=O)[nH]c(Sc2ccc(C#N)cn2)n1,test_scaffolds
N#Cc1ccnc(Sc2nnnn2C2CCCC2)c1,test_scaffolds
N#Cc1ccc(Sc2nnnn2C2CCCC2)nc1,test_scaffolds
N#Cc1cccnc1Sc1nnnn1C1CCCC1,test_scaffolds
CC(=O)Nc1ccc(Sc2cc(C#N)ccn2)cc1,test_scaffolds
CC(=O)Nc1ccc(Sc2ccc(C#N)cn2)cc1,test_scaffolds
CC(C(=O)Nc1cccc(C#N)c1)N1CCOCC1,test_scaffolds
CC(C(=O)Nc1ccc(C#N)cc1)N1CCOCC1,test_scaffolds
CC(C(=O)Nc1ccccc1C#N)N1CCOCC1,test_scaffolds
CC1CN(CC(=O)Nc2cccc(C#N)c2)CCO1,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2C#N)CCO1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(C#N)cc2)CCO1,test_scaffolds
CC1CN(C(C)C(=O)Nc2cccc(C#N)c2)CCO1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(C#N)cc2)CCO1,test_scaffolds
N#Cc1ccccc1NC(=O)CCN1CCCCCC1=O,test_scaffolds
N#Cc1cccc(NC(=O)CCN2CCCCCC2=O)c1,test_scaffolds
N#Cc1ccc(NC(=O)CCN2CCCCCC2=O)cc1,test_scaffolds
N#Cc1ccccc1NC(=O)CCOc1ccccc1F,test_scaffolds
N#Cc1ccc(NC(=O)CCOc2ccccc2F)cc1,test_scaffolds
Cc1ccccc1OCCC(=O)Nc1ccccc1C#N,test_scaffolds
N#Cc1ccccc1NC(=O)CCOc1ccc(F)cc1,test_scaffolds
N#Cc1cccc(NC(=O)CCOc2ccc(F)cc2)c1,test_scaffolds
N#Cc1ccc(NC(=O)CCOc2ccc(F)cc2)cc1,test_scaffolds
N#Cc1ccccc1NC(=O)CCOc1cccc(F)c1,test_scaffolds
N#Cc1cccc(NC(=O)CCOc2cccc(F)c2)c1,test_scaffolds
N#Cc1ccc(NC(=O)CCOc2cccc(F)c2)cc1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2ccccc2C#N)cc1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2ccc(C#N)cc2)cc1,test_scaffolds
N#Cc1ccccc1NC(=O)COCC1CCCCO1,test_scaffolds
N#Cc1ccc(NC(=O)COCC2CCCCO2)cc1,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1ccc(C#N)cc1,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1ccccc1C#N,test_scaffolds
N#Cc1cccc(NC(=O)COCC2CCCCO2)c1,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1cccc(C#N)c1,test_scaffolds
[H]N=c1n(CC)c2ccccc2n1CC(=O)c1cccs1,test_scaffolds
CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O,test_scaffolds
CCc1nc(N)c(C#N)c(-c2ccccc2OC)c1C,test_scaffolds
CCOc1cc(-c2c(C)c(C)nc(N)c2C#N)ccc1O,test_scaffolds
CCOc1cc(-c2cc(C)nc(N)c2C#N)ccc1O,test_scaffolds
CCCc1c(C)nc(N)c(C#N)c1-c1ccc(OC)c(OC)c1,test_scaffolds
CCOc1cc(-c2c(C)c(CC)nc(N)c2C#N)ccc1O,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1nc(C(=O)N2CCc3[nH]nc(-c4cccc(C#N)c4)c3C2)cs1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)c1n[nH]c2ccccc12,test_scaffolds
Nc1nc(SCC(=O)Nc2nc(-c3cccs3)cs2)n[nH]1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2cccc(N)c2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2cccc(CO)c2)CC1,test_scaffolds
NC(=O)c1cc2cc(Br)cc(Br)c2nc1N,test_scaffolds
N#Cc1cc2cc(Br)cc(Br)c2nc1N,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)c3n[nH]c4ccccc34)cc2)n1,test_scaffolds
COc1ccc(NC(=O)CN2CCOCC2)cc1Cl,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(F)c(F)c1F,test_scaffolds
Cc1ccc(NC(=O)CN2CCOCC2)cc1F,test_scaffolds
CCCS(=O)(=O)N1CCN(C2CCCC2)CC1,test_scaffolds
Cc1nc(NC(=O)CN2CCN(c3ccccc3)CC2)sc1C,test_scaffolds
CN1CCc2nc(SCC(N)=O)c(C#N)cc2C1,test_scaffolds
Cc1cc(C(=O)N2CCC(Cn3cc(CO)nn3)CC2)sc1C,test_scaffolds
Cc1ccn(CCNC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)n1,test_scaffolds
Cn1nnnc1SCC(=O)c1ccc2c(c1)Cc1ccccc1-2,test_scaffolds
Cn1cnnc1SCC(=O)c1ccc2c(c1)Cc1ccccc1-2,test_scaffolds
CCC(=O)Nc1ccc(NC(=O)CN2CCOCC2)c(OC)c1,test_scaffolds
CCC(=O)Nc1ccc(NC(=O)CN2CCOCC2)c(C)c1,test_scaffolds
O=C(c1ccncc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1,test_scaffolds
O=C(c1cccc(F)c1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
O=C(Cc1ccccc1)NCCCN1CCOCC1,test_scaffolds
Cc1cc(C)c(C(=O)NCCCN2CCOCC2)c(C)c1,test_scaffolds
O=C(CCNc1n[nH]c(=O)[nH]c1=O)N1CCCCC1,test_scaffolds
NC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,test_scaffolds
CCNC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,test_scaffolds
COCCNC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,test_scaffolds
CC(C)c1cc(CN2CCN(CCC#N)CC2)cc(C(C)C)c1O,test_scaffolds
CCCNC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,test_scaffolds
CCSc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2,test_scaffolds
COC(=O)c1sccc1NC(=O)CN1CCOCC1,test_scaffolds
COc1cc(C#N)c(NC(=O)CN2CCOCC2)cc1OC,test_scaffolds
CCNC(=O)C1CCCN(S(=O)(=O)Cc2ccccc2Cl)C1,test_scaffolds
NC(=O)C1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1,test_scaffolds
CNC(=O)C1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1,test_scaffolds
CCNC(=O)C1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1,test_scaffolds
CN(C)C(=O)C1CCCN(S(=O)(=O)Cc2cccc(Cl)c2)C1,test_scaffolds
NC(=O)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1,test_scaffolds
CNC(=O)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1,test_scaffolds
CCNC(=O)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1,test_scaffolds
CN(C)C(=O)C1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1,test_scaffolds
Cc1cc(NC(=O)CN2CCOCC2)ccc1Br,test_scaffolds
NC(=O)C1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1,test_scaffolds
C=CCc1cc(C)ccc1OCC(O)CN1CCOCC1,test_scaffolds
CN(C)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
O=C(CN1CCOCC1)Nc1cc(Cl)ccc1Cl,test_scaffolds
COc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N,test_scaffolds
COc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C#N,test_scaffolds
CCOc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C#N,test_scaffolds
CCCOc1nc(N)c(C#N)c(-c2ccccc2F)c1C#N,test_scaffolds
COc1nc(N)c(C#N)c(-c2ccc(Cl)cc2Cl)c1C#N,test_scaffolds
COc1ccccc1-c1c(C#N)c(N)nc(OC)c1C#N,test_scaffolds
CCOc1nc(N)c(C#N)c(-c2ccccc2OC)c1C#N,test_scaffolds
CCCOc1nc(N)c(C#N)c(-c2ccccc2OC)c1C#N,test_scaffolds
CC1(C)CC2(C)CC1CC2NC(=O)CCN1CCOCC1,test_scaffolds
Cc1cccc(Cn2nc(C)c3[nH]c(C4CCOCC4)nc32)c1,test_scaffolds
COc1ccc(-c2cc(C(=O)N3CCC(=O)NCC3C)[nH]n2)cc1,test_scaffolds
CNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
N#Cc1ccc(N2CCN(c3ncccn3)CC2)cc1,test_scaffolds
CC1(C)CC(=O)c2sc(NC(=O)CN3CCOCC3)nc2C1,test_scaffolds
N#CCSc1nc(N)c(C#N)c(-c2cccc(F)c2)c1C#N,test_scaffolds
COC(=O)CSc1nc(N)c(C#N)c(-c2ccccc2)c1C#N,test_scaffolds
Cc1cccc(CS(=O)(=O)N2CCC(C(=O)N(C)C)CC2)c1,test_scaffolds
Cc1ccc(C(=O)NCCCN2CCOCC2)c(Cl)c1,test_scaffolds
CCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1,test_scaffolds
Nc1cc(F)ccc1N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1cc2ncn(-c3ccc(F)cc3N)c2cc1C,test_scaffolds
Cc1ccc(C(=O)NCCCN2CCOCC2)cc1Cl,test_scaffolds
Cc1cc(C)cc(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
Nc1cc2c(cc1OCCOc1ccccc1)OCCO2,test_scaffolds
CC1CCC(Oc2cc3c(cc2N)OCCO3)CC1,test_scaffolds
CC1CCCCC1Oc1cc2c(cc1N)OCCO2,test_scaffolds
Nc1cc2c(cc1OCC1CCCCO1)OCCO2,test_scaffolds
Nc1cc2c(cc1Oc1ccc3c(c1)OCO3)OCCO2,test_scaffolds
Nc1ccc(Sc2nnc(C3CC3)n2C2CC2)cn1,test_scaffolds
CC(=O)Nc1ccc(Sc2ccc(N)nc2)cc1,test_scaffolds
Cc1nn(CC(=O)N2CCCCCC2)c(C)c1N,test_scaffolds
CC(=O)c1ccccc1N1CCN(c2ncccn2)CC1,test_scaffolds
CC(=O)c1ccc(-n2cnc3cc(C)c(C)cc32)cc1,test_scaffolds
CC(=O)c1ccc(-n2c(C)nc3ccccc32)c(F)c1,test_scaffolds
CC(=O)c1cc(F)ccc1-n1c(C)nc2ccccc21,test_scaffolds
CC(=O)c1ccc(-n2c(C)nc3ccccc32)cc1,test_scaffolds
CC(=O)c1c(F)cccc1-n1c(C)nc2ccccc21,test_scaffolds
CC(=O)c1ccccc1-n1c(C)nc2ccccc21,test_scaffolds
CC(=O)c1ccc(-n2cnc3ccccc32)c(F)c1,test_scaffolds
CC(=O)c1cc(F)ccc1-n1cnc2ccccc21,test_scaffolds
CC(=O)c1c(F)cccc1-n1cnc2ccccc21,test_scaffolds
CC(=O)c1ccc(Sc2nncn2C)c(F)c1,test_scaffolds
CC(=O)c1cc(F)ccc1Sc1nncn1C,test_scaffolds
CC(=O)c1c(F)cccc1Sc1nncn1C,test_scaffolds
CC(=O)Nc1sc2c(c1C#N)CCN(CCc1ccccc1)C2,test_scaffolds
CC12CCC(C(=O)NCCCN3CCOCC3)(CC1=O)C2(C)C,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1Br,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1Cl,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1ccc(Br)cc1,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1O,test_scaffolds
COc1ccccc1C(=O)N1CCCc2cc(N)ccc21,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1,test_scaffolds
COc1ccc(C(=O)N2CCCc3cc(N)ccc32)cc1,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1F,test_scaffolds
Cc1ccc(C(=O)N2CCCc3cc(N)ccc32)cc1,test_scaffolds
COc1cccc(C(=O)N2CCCc3cc(N)ccc32)c1,test_scaffolds
CCOC(=O)c1cnc2cc(F)c(F)cc2c1N1CCCC1,test_scaffolds
Cc1ccccc1C(=O)N1CCCc2cc(N)ccc21,test_scaffolds
Cc1cc(C)cc(C(=O)N2CCCc3cc(N)ccc32)c1,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1cccc(F)c1,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1F,test_scaffolds
Cc1ccc(C(=O)N2CCCc3cc(N)ccc32)c(C)c1,test_scaffolds
Cc1cccc(C(=O)N2CCCc3cc(N)ccc32)c1,test_scaffolds
Cc1ccc(C(=O)N2CCCc3cc(N)ccc32)cc1F,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1cccc(O)c1,test_scaffolds
Cc1ccc(C(=O)N2CCCc3cc(N)ccc32)cc1O,test_scaffolds
N#Cc1ccc(C(=O)N2CCCc3cc(N)ccc32)cc1,test_scaffolds
Cc1cccc(C(=O)N2CCCc3cc(N)ccc32)c1C,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1ccc(O)cc1,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1c(F)cccc1F,test_scaffolds
Cc1ccc(C(=O)N2CCCc3cc(N)ccc32)cc1C,test_scaffolds
N#Cc1cccc(C(=O)N2CCCc3cc(N)ccc32)c1,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1cc(F)cc(F)c1,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1ccc(F)c(F)c1,test_scaffolds
N#Cc1ccccc1COC(=O)c1cccnc1N,test_scaffolds
Cc1ccc(C)c(C(=O)N2CCCc3cc(N)ccc32)c1,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1cccc(Br)c1,test_scaffolds
Cc1cccc(C(=O)N2CCCc3cc(N)ccc32)c1O,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1cc(F)ccc1F,test_scaffolds
Nc1ccc2c(c1)CCN2C(=O)CCC1CCCC1,test_scaffolds
Nc1ccc2c(c1)N(C(=O)CCC1CCCC1)CC2,test_scaffolds
Cc1cccc(S(=O)(=O)N2CCc3cc(N)ccc32)c1,test_scaffolds
Nc1ccc2c(c1)CCN2S(=O)(=O)c1cccc(F)c1,test_scaffolds
Nc1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1F,test_scaffolds
Cc1cccc(S(=O)(=O)N2CCc3ccc(N)cc32)c1,test_scaffolds
Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(F)c1)CC2,test_scaffolds
Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1F)CC2,test_scaffolds
Cc1cc(-c2c(F)cccc2Cl)c(C#N)c(N)n1,test_scaffolds
COc1cccc(-c2c(C)c(C)nc(N)c2C#N)c1,test_scaffolds
COC(=O)c1ccc(-c2c(C)c(C)nc(N)c2C#N)cc1,test_scaffolds
Cc1cc(-c2c(Cl)cccc2Cl)c(C#N)c(N)n1,test_scaffolds
COc1ccccc1CC(=O)NCCCN1CCOCC1,test_scaffolds
CCC(C(=O)NCCCN1CCOCC1)c1ccccc1,test_scaffolds
COc1ccc(Cl)cc1C(=O)NCCCN1CCOCC1,test_scaffolds
Cc1ccc(C(=O)NCCCN2CCOCC2)c(C)c1,test_scaffolds
OC(COc1ccc(Cl)cc1Cl)CN1CCOCC1,test_scaffolds
CC(=O)N1CCN(CC(O)COC2CCCCC2)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(O)c3ncccc23)CC1,test_scaffolds
Cc1sc(NC(=O)c2ccco2)c(CN2CCOCC2)c1C,test_scaffolds
Cc1sc2c(c1C)CN(CC1CCCO1)CN2C(=O)c1ccco1,test_scaffolds
[H]N=c1n(C)c2ccccc2n1CC(=O)c1ccco1,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1,test_scaffolds
CC(=O)Oc1ccc(-c2c(C#N)c(N)nc(SCC#N)c2C#N)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CCn1c(=O)sc2ccccc21,test_scaffolds
CCOC(=O)C1=C(C(F)(F)F)NC2(O)c3ccccc3C(=O)C12O,test_scaffolds
O=C(c1ccccc1)C(Cc1ccccc1)N1CCOCC1,test_scaffolds
Cc1ccnc(NC(=O)Cc2cccc3ccccc23)n1,test_scaffolds
CCOC(=O)c1oc2ccccc2c1NC(=O)CN1CCOCC1,test_scaffolds
COC(=O)c1ccc(OCC(O)CN2CCOCC2)cc1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CN1CCOCC1,test_scaffolds
COc1ccc2c(c1OC)C(=O)OC2Nc1ccccn1,test_scaffolds
Cc1c(C(=O)NCCN2CCOCC2)oc2ccccc12,test_scaffolds
c1ccc(C(Nc2cccnc2)c2ccccn2)cc1,test_scaffolds
c1cn2cc(CNc3ccc(-c4nc(C5CC5)no4)cn3)nc2s1,test_scaffolds
CC(=O)c1c(C)nn(CC(=O)Nc2ccc3nc(C)ccc3c2)c1C,test_scaffolds
CC(=O)Nc1ccc(NC(C)c2ccc(C)o2)cc1,test_scaffolds
COc1cccc(CN2CCN(C(=O)CCC3CCCC3)CC2)c1,test_scaffolds
O=C(CCC1CCCC1)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc(SCC#N)c2C#N)cc1,test_scaffolds
CN1CCc2nc(SCC(=O)c3ccccc3)c(C#N)cc2C1,test_scaffolds
CC(=O)c1sc2nc(N)c(C#N)c(-c3cccs3)c2c1N,test_scaffolds
N#Cc1sc2nc(N)c(C#N)c(-c3cccs3)c2c1N,test_scaffolds
CN1CCc2nc(SCC(N)=O)c(C#N)c(-c3ccccc3)c2C1,test_scaffolds
CN1CCc2nc(SCC#N)c(C#N)c(-c3ccccc3)c2C1,test_scaffolds
O=C(CCC1CCCC1)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
O=C(CCC1CCCC1)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
Cc1nc(=O)c2sc3nc4c(cc3c2[nH]1)CN(C)CC4,test_scaffolds
O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccncc2)CC1,test_scaffolds
O=C(NCCCN1CCOCC1)c1cccc(Cl)c1Cl,test_scaffolds
COCCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,test_scaffolds
O=C(CN1CCOCC1)Nc1cccc(Cl)c1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)on1,test_scaffolds
OCCN1CCN(c2ncnc3sc4c(c23)CCC4)CC1,test_scaffolds
O=C(OCCN1CCOCC1)c1cc2ccccc2o1,test_scaffolds
c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,test_scaffolds
CCOC(=O)c1cnc2cc(Cl)ccc2c1OCC,test_scaffolds
CCOC(=O)c1cnc2cc(OC)ccc2c1OCC(N)=O,test_scaffolds
COc1ccc(CCC(=O)Nc2nc(C)cc(C)n2)cc1,test_scaffolds
CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCOCC1,test_scaffolds
CCOc1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
COc1ccc(CCC(=O)Nc2nccc(C)n2)cc1,test_scaffolds
CN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1,test_scaffolds
CC(C)Cc1nn2c(-c3ccncc3)nnc2s1,test_scaffolds
C1=CCC(C=Cc2nn3c(-c4ccncc4)nnc3s2)CC1,test_scaffolds
Cc1ccc(SC(C)C(=O)NCCN2CCOCC2)cc1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
Cc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1,test_scaffolds
COc1ccc(CCNC(C)c2ccncc2)cc1OC,test_scaffolds
COc1cc(Cl)c(C)cc1NCc1ccco1,test_scaffolds
COc1cccc(CN2CCN(C(=O)c3ccco3)CC2)c1OC,test_scaffolds
COc1cc(NCc2ccco2)c(OC)cc1Cl,test_scaffolds
COc1cc(NCc2ccc(C)o2)c(OC)cc1Cl,test_scaffolds
CCOc1ccc(OCC)c(NCc2ccco2)c1,test_scaffolds
CCOc1ccc(OCC)c(NCc2ccc(C)o2)c1,test_scaffolds
FC(F)Sc1ccccc1NCc1ccco1,test_scaffolds
COc1ccc(CCNC(C)c2ccncc2)cc1,test_scaffolds
Fc1cc(Br)ccc1NCc1ccco1,test_scaffolds
Cc1nc(C)n(C(C)CC(=O)Nc2ccc(Cl)c(Cl)c2)n1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CN1CCOCC1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)c1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)ccc1F,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)cc1C,test_scaffolds
COc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)cc1C,test_scaffolds
COc1cc(C)c(C)cc1S(=O)(=O)N1CCN=C1c1ccccc1,test_scaffolds
COc1cc(NC(C)c2ccc(C)o2)cc(OC)c1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)c1ccc(-n2cccn2)nc1,test_scaffolds
O=C(Nc1ccc(Br)cc1)c1ccc(-n2cccn2)nc1,test_scaffolds
N#Cc1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,test_scaffolds
O=C(Nc1cccc2ccccc12)c1ccc(-n2cccn2)nc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1ccc(-n2cccn2)nc1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2ccc(-n3cccn3)nc2)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)nc1,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)c1ccc(-n2cccn2)nc1,test_scaffolds
CCOc1ccccc1NC(=O)c1ccc(-n2cccn2)nc1,test_scaffolds
O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-n2cccn2)nc1,test_scaffolds
O=C(Nc1cc(F)ccc1F)c1ccc(-n2cccn2)nc1,test_scaffolds
O=C(Nc1ccc(F)c(F)c1F)c1ccc(-n2cccn2)nc1,test_scaffolds
O=C(Nc1cccc(OC(F)F)c1)c1ccc(-n2cccn2)nc1,test_scaffolds
Cc1cc(C)c(NC(=O)c2ccc(-n3cccn3)nc2)c(C)c1,test_scaffolds
O=C(Nc1ccc(OC(F)F)cc1)c1ccc(-n2cccn2)nc1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)cc1C,test_scaffolds
O=C(Nc1ccccc1)c1ccc(-n2cccn2)nc1,test_scaffolds
CCc1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,test_scaffolds
CCc1ccccc1NC(=O)c1ccc(-n2cccn2)nc1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)c(C)c1,test_scaffolds
Cc1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1ccc(-n2cccn2)nc1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2ccc(-n3cccn3)nc2)c1,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)c1ccc(-n2cccn2)nc1,test_scaffolds
Cc1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1C,test_scaffolds
Cc1ccccc1NC(=O)c1ccc(-n2cccn2)nc1,test_scaffolds
O=C(Nc1ccccc1F)c1ccc(-n2cccn2)nc1,test_scaffolds
CCc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)cc1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)c1ccc(-n2cccn2)nc1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccc(-n3cccn3)nc2)cc1,test_scaffolds
O=C(Nc1cccc(Cl)c1)c1ccc(-n2cccn2)nc1,test_scaffolds
O=C(Nc1ccccc1Cl)c1ccc(-n2cccn2)nc1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,test_scaffolds
COc1ccc(OC)c(NC(C)c2ccc(C)o2)c1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,test_scaffolds
CCOC(=O)c1ccccc1NC(=O)c1ccc(-n2cccn2)nc1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2ccc(-n3cccn3)nc2)cc1,test_scaffolds
O=C(Nc1sc2c(c1CN1CCOCC1)CCC2)c1ccccc1,test_scaffolds
CNS(=O)(=O)c1cccc(C(=O)N2CCCc3ccccc32)c1,test_scaffolds
O=S(=O)(CNCc1ccco1)c1ccc2ccccc2c1,test_scaffolds
Cc1ccc(OCC(O)CN2CCOCC2)cc1,test_scaffolds
FC(F)(F)Oc1ccccc1NCc1ccco1,test_scaffolds
Fc1cccc(CNCCc2ccc3c(c2)OCCO3)c1,test_scaffolds
Cc1ccc(CC(=O)NCCCN2CCOCC2)cc1,test_scaffolds
Fc1ccccc1CNCCc1ccc2c(c1)OCCO2,test_scaffolds
COc1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
O=C1Nc2ccccc2C1Nc1ccc2c(c1)CCC2,test_scaffolds
Cc1ccccc1OCC(O)CN1CCOCC1,test_scaffolds
Cc1cccc(OCC(O)CN2CCOCC2)c1,test_scaffolds
CC(C)(C)c1ccc(OCC(O)CN2CCOCC2)cc1,test_scaffolds
CN1CCN(C(=O)CN2c3ccccc3Sc3ccccc32)CC1,test_scaffolds
Cc1ccc2c(c1)C(Nc1ccc3c(c1)CCC3)C(=O)N2,test_scaffolds
O=C1Nc2cc(F)ccc2C1Nc1ccc2c(c1)CCC2,test_scaffolds
Oc1ccc2c(c1)OCC2Nc1ccc2c(c1)CCC2,test_scaffolds
O=C1Nc2ccc(Cl)cc2C1Nc1ccc2c(c1)CCC2,test_scaffolds
O=C1Nc2ccc(F)cc2C1Nc1ccc2c(c1)CCC2,test_scaffolds
COc1ccc(Cl)cc1NCc1ccc(C)o1,test_scaffolds
NS(=O)(=O)c1ccc(NCc2ccco2)cc1,test_scaffolds
Cc1ccc(CNc2ccc(S(N)(=O)=O)cc2)o1,test_scaffolds
CC(Nc1ccc(S(N)(=O)=O)cc1)c1ccco1,test_scaffolds
Cc1ccc(C(C)Nc2ccc(S(N)(=O)=O)cc2)o1,test_scaffolds
NS(=O)(=O)c1cccc(NCc2ccco2)c1,test_scaffolds
Cc1ccc(CNc2cccc(S(N)(=O)=O)c2)o1,test_scaffolds
CC(Nc1cccc(S(N)(=O)=O)c1)c1ccco1,test_scaffolds
Cc1ccc(C(C)Nc2cccc(S(N)(=O)=O)c2)o1,test_scaffolds
CC(=O)Nc1cccc(NC(C)c2ccc(C)o2)c1,test_scaffolds
Cc1ccc(CNc2ccc(S(C)(=O)=O)cc2)o1,test_scaffolds
CC(Nc1ccc(S(C)(=O)=O)cc1)c1ccco1,test_scaffolds
Cc1ccc(C(C)Nc2ccc(S(C)(=O)=O)cc2)o1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
O=C(c1ccccc1F)N1CCN(Cc2cccnc2)CC1,test_scaffolds
Brc1ccccc1NCc1ccco1,test_scaffolds
Cc1ccc(CNc2ccccc2Br)o1,test_scaffolds
Cc1nnc(SCC(=O)N2CCN(Cc3ccccc3)CC2)s1,test_scaffolds
Cc1ccc(CNc2ccc(Br)cc2)o1,test_scaffolds
Clc1ccc2c(c1)nc(CN1CCOCC1)n2Cc1ccccc1,test_scaffolds
CCOc1nc(N)c(C#N)c(-c2ccccc2)c1C#N,test_scaffolds
CCOC(=O)c1c(C)nc2c(c(SC)nn2-c2ccccc2)c1N,test_scaffolds
CCc1nc2c(c(SC)nn2-c2ccccc2)c(N)c1C(=O)OC,test_scaffolds
COc1cc2ncnc(NCCCN3CCOCC3)c2cc1OC,test_scaffolds
Cc1csc2c(NCCCN3CCOCC3)ncnc12,test_scaffolds
Cc1cc(NC(=O)NCCCN2CCOCC2)c(C(F)(F)F)o1,test_scaffolds
Cc1nn(-c2ccccc2)c2nc(N)c(C(N)=O)cc12,test_scaffolds
Cc1cc(Br)ccc1NC(=O)CN1CCOCC1,test_scaffolds
CCOC(=O)c1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
COc1ccc2[nH]cc(C(=O)CN3CCOCC3)c2c1,test_scaffolds
CCCCCc1nn2c(-c3ccncc3)nnc2s1,test_scaffolds
CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,test_scaffolds
OC(C#CCN1CCOCC1)(c1ccccc1)c1cccc(F)c1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
Nc1cc(N)nc(N2CCN(c3ccccc3)CC2)n1,test_scaffolds
CCN1CCN(C(=O)CSc2nc(N)cc(N)n2)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCCN1CCOCC1,test_scaffolds
NC(c1ccccc1Cl)c1nccn1-c1ccccc1,test_scaffolds
NC(c1cccc(Cl)c1)c1nccn1-c1ccccc1,test_scaffolds
NC(c1cccnc1)c1nc(-c2ccccc2)cs1,test_scaffolds
Cc1sc(C(N)c2cccnc2)nc1-c1ccccc1,test_scaffolds
NC(c1cccnc1)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
NC(c1cccnc1)c1nc(-c2ccc(Cl)cc2Cl)cs1,test_scaffolds
COc1ccc(-c2csc(C(N)c3cccnc3)n2)cc1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(C(N)c3cccnc3)n2)cc1,test_scaffolds
NC(c1ccncc1)c1nccn1-c1ccccc1,test_scaffolds
NC(c1ccncc1)c1nc(-c2cccc3ccccc23)cs1,test_scaffolds
NC(c1ccncc1)c1nc(-c2cccs2)cs1,test_scaffolds
CCn1c(C(N)c2cnccn2)nc2ccccc21,test_scaffolds
NC(c1cncc(Br)c1)c1nccs1,test_scaffolds
Cc1csc(C(N)c2cncc(Br)c2)n1,test_scaffolds
Cc1nc(C(N)c2cncc(Br)c2)sc1C,test_scaffolds
NC(c1cncc(Br)c1)c1nc2ccccc2s1,test_scaffolds
COC(=O)c1ccc(CS(=O)(=O)NCc2cccnc2)cc1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)Cc2ccccc2)cc1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccccc1O,test_scaffolds
N#Cc1c(N)nc2c(c1-c1ccsc1)c(=O)nc1sccn12,test_scaffolds
N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccccc1,test_scaffolds
COC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1,test_scaffolds
CC1(C)CCCC(C)(C#CCN2CCOCC2)O1,test_scaffolds
N#CC(c1ccco1)N1CCN(Cc2ccccc2)CC1,test_scaffolds
COc1cc(N)ccc1OCCCN1CCOCC1,test_scaffolds
CC(=O)N1CCN(C(C#N)c2ccccc2C)CC1,test_scaffolds
CC(=O)N1CCN(C(C#N)c2cccc(C)c2)CC1,test_scaffolds
CC(=O)N1CCN(C(C#N)c2ccc(C)cc2)CC1,test_scaffolds
CC(=O)N1CCN(C(C#N)c2ccccc2F)CC1,test_scaffolds
CC(=O)N1CCN(C(C#N)c2ccc(F)cc2)CC1,test_scaffolds
CCc1ccc(C(C#N)N2CCN(C(C)=O)CC2)cc1,test_scaffolds
COc1ccccc1C(C#N)N1CCN(C(C)=O)CC1,test_scaffolds
COc1cccc(C(C#N)N2CCN(C(C)=O)CC2)c1,test_scaffolds
COc1ccc(C(C#N)N2CCN(C(C)=O)CC2)cc1,test_scaffolds
CC(=O)N1CCN(C(C#N)c2ccccc2Cl)CC1,test_scaffolds
CC(=O)N1CCN(C(C#N)c2cccc(Cl)c2)CC1,test_scaffolds
CC(=O)N1CCN(C(C#N)c2ccc(Cl)cc2)CC1,test_scaffolds
CC(=O)N1CCN(C(C#N)c2ccc(C(C)C)cc2)CC1,test_scaffolds
CCOc1ccccc1C(C#N)N1CCN(C(C)=O)CC1,test_scaffolds
CCOc1cccc(C(C#N)N2CCN(C(C)=O)CC2)c1,test_scaffolds
CCOc1ccc(C(C#N)N2CCN(C(C)=O)CC2)cc1,test_scaffolds
CC(=O)N1CCN(C(C#N)c2c(F)cccc2Cl)CC1,test_scaffolds
CC(=O)N1CCN(C(C#N)c2ccc(C(C)(C)C)cc2)CC1,test_scaffolds
CN(Cc1ccccc1)C(=O)Cc1cccc(F)c1,test_scaffolds
O=C(Cc1cccc(F)c1)N1CCN(c2ccccc2F)CC1,test_scaffolds
O=C(Cc1cccc(F)c1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
O=C(Cc1cccc(F)c1)NCCCN1CCOCC1,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2cccc(F)c2)cc1OC,test_scaffolds
NC(=O)C1CCN(C(=O)COc2ccc(F)cc2)CC1,test_scaffolds
O=C(C1CC1)N1CCN(CC=Cc2ccccc2)CC1,test_scaffolds
CC(NC(=O)C1CC1)c1cccc(Br)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cnc(C)nc2C)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cnc(C)nc2C)c1,test_scaffolds
Cc1ncc(C(=O)Nc2ccc(Br)cc2)c(C)n1,test_scaffolds
COc1cccc(NC(=O)c2cnc(C)nc2C)c1,test_scaffolds
COc1ccc(NC(=O)c2cnc(C)nc2C)cc1Cl,test_scaffolds
Cc1ncc(C(=O)N2CCc3ccccc3C2)c(C)n1,test_scaffolds
Cc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2cnc(C)nc2C)c1,test_scaffolds
O=c1c(Cl)c(NCCCN2CCOCC2)cnn1-c1ccccc1,test_scaffolds
CCN1CCN(S(=O)(=O)CC23CCC(CC2=O)C3(C)C)CC1,test_scaffolds
COc1ccc(F)cc1S(=O)(=O)N1CCN=C1c1ccccc1,test_scaffolds
O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1CN(C1CCCCC1)CN2,test_scaffolds
CCC(C)N1CNc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)C1,test_scaffolds
N#Cc1ccc(C(=O)N2CCNC(=O)C2Cc2ccccc2)cc1,test_scaffolds
Cc1ccc2c(c1)C(CC(=O)N1CCCC1c1ccccn1)C(=O)N2,test_scaffolds
CCCCN1CNc2c(c(=O)[nH]c(=O)n2Cc2ccccc2Cl)C1,test_scaffolds
CCCN1CNc2c(c(=O)[nH]c(=O)n2Cc2ccccc2Cl)C1,test_scaffolds
N#Cc1ccc(-c2n[nH]c3c2CN(Cc2ccsc2)CC3)cc1,test_scaffolds
[H]N=c1n(CCC)c2ccccc2n1CC(O)c1ccco1,test_scaffolds
Clc1ccccc1Cn1c(CN2CCOCC2)nc2ccccc21,test_scaffolds
Fc1ccc(Cn2c(CN3CCOCC3)nc3ccccc32)cc1,test_scaffolds
Clc1cccc(Cn2c(CN3CCOCC3)nc3ccccc32)c1,test_scaffolds
O=C(C1CCOC1)N1CCC(Cn2cc(-c3ccsc3)nn2)CC1,test_scaffolds
CSc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C#N,test_scaffolds
CCN1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
Brc1cccc(NCc2ccco2)c1,test_scaffolds
Cc1ccc(CNc2cccc(Br)c2)o1,test_scaffolds
Nc1cccc2c1OCC(=O)N2CC(=O)N1CCOCC1,test_scaffolds
O=C(NCCc1csc(-c2ccccn2)n1)Nc1ccccc1,test_scaffolds
CN1CCc2nc3sc(C(=O)c4ccccc4)c(N)c3cc2C1,test_scaffolds
Nc1nc2ccccc2cc1C(=O)Nc1cccc(Cl)c1,test_scaffolds
O=S(=O)(c1c(F)c(F)c(F)c(F)c1F)N1CCCC1,test_scaffolds
COc1cccc(-c2c(C#N)c(N)nc3c2CCCC3)c1,test_scaffolds
Cc1ccc2nc(C(F)(F)F)c(C#N)c(N)c2c1,test_scaffolds
Cc1ccc(-n2nnnc2-c2cn(C)c3ccccc23)cc1,test_scaffolds
Cc1cc(N2CCCC2)c(C#N)c(=O)n1CC(C)C,test_scaffolds
COCCn1c(C)cc(N2CCCC2)c(C#N)c1=O,test_scaffolds
COCCCn1c(C)cc(N2CCCC2)c(C#N)c1=O,test_scaffolds
Cc1cc2c(c(N)nn2C)c(=O)n1CC1CCCO1,test_scaffolds
Cc1cc2c(c(N)nn2CCO)c(=O)n1CC1CCCO1,test_scaffolds
Cc1nn(C)c2nc(N3CCOCC3)c(C#N)cc12,test_scaffolds
Cc1nn(C)c2nc(N3CCOCC3)c(CO)cc12,test_scaffolds
[H]N=c1n(CCCC)c2ccccc2n1CC(=O)c1ccco1,test_scaffolds
Fc1ccc(CNCCc2cccs2)c(F)c1,test_scaffolds
Fc1cccc(F)c1CNCCc1cccs1,test_scaffolds
Fc1ccc(CNCCc2cccs2)cc1F,test_scaffolds
COC(=O)c1ccc(CNCCc2cccs2)cc1,test_scaffolds
COc1cccc(CNCCc2cccs2)c1OC,test_scaffolds
COc1ccc(OC)c(CNCCc2cccs2)c1,test_scaffolds
COc1cc(CNCCc2cccs2)cc(OC)c1,test_scaffolds
Nc1ccc(NCCc2c[nH]c3ccccc23)nc1,test_scaffolds
Nc1ccc(NCCNc2cccc3ccccc23)nc1,test_scaffolds
Nc1ccc(N(CCc2ccccn2)Cc2ccccc2)nc1,test_scaffolds
COC(=O)CCNC(=O)c1[nH]nc2c1CCCC2,test_scaffolds
CCC1Oc2cc(N)ccc2N(CC(=O)N2CCOCC2)C1=O,test_scaffolds
OC(COc1ccccc1Br)CN1CCOCC1,test_scaffolds
CCC1Oc2ccc(N)cc2N(CC(=O)N2CCOCC2)C1=O,test_scaffolds
NC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
O=C(NCCn1ccc2ccccc21)c1cc(C2CC2)n[nH]1,test_scaffolds
CC1CN(CC(O)COc2ccc(Cl)cc2Cl)CC(C)O1,test_scaffolds
COc1cccc(Cc2noc(CC3CCC(=O)N3)n2)c1,test_scaffolds
CCCC(=O)c1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)CO2,test_scaffolds
O=C1NCCN(C(=O)CC2C=CCC2)C1c1cccc(F)c1,test_scaffolds
CC(=O)c1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)C(C)O2,test_scaffolds
CCC(=O)c1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)C(C)O2,test_scaffolds
CCC(=O)c1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)CO2,test_scaffolds
COc1ccc(OCCNc2ccc(N)cn2)cc1,test_scaffolds
Cn1c(=O)[nH]c(=O)c2c3c(cnc21)C(=O)CC(C=Cc1ccccc1)C3,test_scaffolds
Cc1nn2c(ncc3c(=O)[nH]ccc32)c1-c1cccc(Cl)c1,test_scaffolds
COc1ccc(-c2c(C)nn3c2ncc2c(=O)[nH]ccc23)cc1,test_scaffolds
COC(=O)c1c(C)nc2cc[nH]c(=O)c2c1-c1ccccc1,test_scaffolds
COC(=O)c1c(C)nc2cc[nH]c(=O)c2c1-c1cccc(Cl)c1,test_scaffolds
FC(F)(F)Oc1cccc(NCc2ccco2)c1,test_scaffolds
O=C(COc1cccc2c1NCCC2)NCC1CC1,test_scaffolds
CC1CCc2cccc(OCC(=O)NC3CC3)c2N1,test_scaffolds
CC1CCc2cccc(OCC(=O)NCC3CC3)c2N1,test_scaffolds
COc1ccc(COCc2ccccc2C#N)cc1,test_scaffolds
COc1ccc(COCc2ccc(C#N)cc2F)cc1,test_scaffolds
COc1ccc(COCc2cc(C#N)ccc2F)cc1,test_scaffolds
COc1ccc(COCc2ccc(C#N)cc2)cc1,test_scaffolds
COc1ccc(COCc2cccc(C#N)c2)cc1,test_scaffolds
O=C1C(=O)N(Cc2cccnc2)c2cccc(Br)c21,test_scaffolds
O=C1C(=O)N(CCN2CCOCC2)c2cccc(Br)c21,test_scaffolds
O=C1C(=O)N(CCN2CCOCC2)c2ccc(Br)cc21,test_scaffolds
O=C1C(=O)N(CCN2CCOCC2)c2ccccc21,test_scaffolds
O=C1C(=O)N(CCN2CCOCC2)c2ccc(Cl)cc21,test_scaffolds
Cc1ccc2c(c1)C(=O)C(=O)N2CCN1CCOCC1,test_scaffolds
O=C1C(=O)N(Cc2cccnc2)c2cc(F)ccc21,test_scaffolds
O=C1C(=O)N(CCN2CCOCC2)c2cc(F)ccc21,test_scaffolds
O=C1C(=O)N(Cc2cccnc2)c2ccc(F)cc21,test_scaffolds
O=C1C(=O)N(CCN2CCOCC2)c2ccc(F)cc21,test_scaffolds
O=C1C(=O)N(Cc2cccnc2)c2cc(Br)ccc21,test_scaffolds
O=C1C(=O)N(CCN2CCOCC2)c2cc(Br)ccc21,test_scaffolds
CSc1ccc(CN2CCN(C(=O)c3ccncc3)CC2)cc1,test_scaffolds
O=C(NCc1ccccc1)c1cccnc1NCc1ccccc1,test_scaffolds
Cc1cc(C)cc(OCC(O)CN2CCOCC2)c1,test_scaffolds
Cc1ccc(OCC(O)CN2CCOCC2)c(C)c1,test_scaffolds
COc1ccccc1OCC(O)CN1CCOCC1,test_scaffolds
COc1cc2c(cc1OC)C(C)N(C(=O)CN1CCOCC1)CC2,test_scaffolds
COc1ccc(C)cc1NC(=O)C(C)N1CCOCC1,test_scaffolds
COC(=O)c1c(C)nc2cc[nH]c(=O)c2c1-c1ccc(Cl)cc1,test_scaffolds
N#CCOc1ccc(-c2ccnc3nc(N4CCCC4)[nH]c(=O)c23)cc1,test_scaffolds
Cn1c(N2CCCCC2)nc2nccc(-c3ccccc3)c2c1=O,test_scaffolds
CCOC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)CCC1(C)O,test_scaffolds
Nc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1Cl,test_scaffolds
CCOC(=O)N1CCC(NC(C#N)c2ccco2)CC1,test_scaffolds
N#CC(NCc1ccc2c(c1)OCO2)c1cccs1,test_scaffolds
COc1ccc(OCCNC(C#N)c2ccccn2)cc1,test_scaffolds
Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CC2,test_scaffolds
N#CC(NCCc1ccccc1F)c1ccncc1,test_scaffolds
N#CC(NCCc1ccc(F)cc1)c1ccncc1,test_scaffolds
COc1ccccc1CCNC(C#N)c1ccncc1,test_scaffolds
COc1cccc(CCNC(C#N)c2ccncc2)c1,test_scaffolds
COc1ccc(CCNC(C#N)c2ccncc2)cc1,test_scaffolds
N#CC(NCCc1c[nH]c2ccccc12)c1ccncc1,test_scaffolds
COc1ccc(CCNC(C#N)c2ccncc2)cc1OC,test_scaffolds
N#CC(NCCc1ccc(Cl)cc1)c1ccncc1,test_scaffolds
COc1ccc(OC)c(CCNC(C#N)c2ccncc2)c1,test_scaffolds
N#CC(NCCc1cccc(Cl)c1)c1ccncc1,test_scaffolds
N#CC(NCCc1cccs1)c1ccccc1F,test_scaffolds
N#CC(NCCc1cccs1)c1ccc(F)cc1,test_scaffolds
COc1ccccc1C(C#N)NCCc1cccs1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CN1CCOCC1,test_scaffolds
Cc1cc(=O)oc2cc(OCCN3CCOCC3)ccc12,test_scaffolds
Cc1[nH]c2ccc(O)cc2c1C(=O)CN1CCOCC1,test_scaffolds
c1ccc2c(c1)nc(CN1CCOCC1)n1c3ccccc3nc21,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(O)CN1CCOCC1,test_scaffolds
CN1CCc2nc(SCCOc3ccccc3)c(C#N)cc2C1,test_scaffolds
CC(C)NC(=O)c1sc2nc(N)c(C#N)cc2c1N,test_scaffolds
Cc1ccc(-c2noc(CN3CCOCC3)n2)cc1,test_scaffolds
Nc1cc(Cl)ccc1S(=O)(=O)N1CCc2ccccc21,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)N=c2[nH]cc(C)s2)c1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2cn3ccc(C)cc3n2)cc1,test_scaffolds
Cc1ccc(C(C)NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)o1,test_scaffolds
CCOC(=O)CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1c(F)cccc1Cl,test_scaffolds
CCOc1ccc(-c2c(C#N)c(N)nc(SCC#N)c2C#N)cc1,test_scaffolds
CCOC(=O)CCC(=O)Nc1nc(-c2cc(C)ccc2C)cs1,test_scaffolds
CN1CCN(C(=O)C2CCN(C(=O)c3ccco3)CC2)CC1,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(Cl)cc1F,test_scaffolds
Cc1ccc(F)cc1NC(=O)CN1CCOCC1,test_scaffolds
Cc1c(Br)ccc(NC(=O)CN2CCOCC2)c1C,test_scaffolds
Cc1cc(Br)c(NC(=O)CN2CCOCC2)cc1C,test_scaffolds
CC(C)c1cc(Br)ccc1NC(=O)CN1CCOCC1,test_scaffolds
Cc1cc(Br)cc(C)c1NC(=O)CN1CCOCC1,test_scaffolds
Cc1nc(NC(=O)CN2CCN(c3ccccc3F)CC2)sc1C,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(Br)cc1F,test_scaffolds
CCC(CC)C(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
N#CCc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
CCCCOc1ccccc1-c1c(C#N)c(N)nc(OC)c1C#N,test_scaffolds
Cc1cccc(OCCC(=O)Nc2c(C)ccc(N)c2C)c1,test_scaffolds
COc1cc(C)ccc1OCCC(=O)Nc1cccc(N)c1,test_scaffolds
COc1cc(C)ccc1OCCC(=O)Nc1ccccc1N,test_scaffolds
COc1ccc(N)cc1NC(=O)CCOc1ccc(C)cc1,test_scaffolds
COc1ccc(NC(=O)CCOc2ccc(C)cc2)c(N)c1,test_scaffolds
COc1cc(N)ccc1NC(=O)CCOc1ccc(C)cc1,test_scaffolds
Nc1cccc(NC(=O)COCc2ccc3c(c2)OCO3)c1,test_scaffolds
Nc1ccccc1NC(=O)COCc1ccc2c(c1)OCO2,test_scaffolds
COc1ccc(N)cc1NC(=O)CCOc1cccc(C)c1,test_scaffolds
COc1ccc(NC(=O)CCOc2cccc(C)c2)c(N)c1,test_scaffolds
COc1cc(N)ccc1NC(=O)CCOc1cccc(C)c1,test_scaffolds
CC(=O)c1ccccc1NC(=O)CCOc1cccc(C)c1,test_scaffolds
CSc1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CC(C)C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
Cc1cc(NC(=O)C(C)C)ccc1NC(=O)CN1CCOCC1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CN2CCOCC2)c(C)c1,test_scaffolds
CCn1cc(C(=O)CN2CCOCC2)c2ccccc21,test_scaffolds
COc1ccc(-c2noc(CN3CCOCC3)n2)cc1OC,test_scaffolds
Cc1nn(C)c(C)c1CN1CCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)NCCN1CCOCC1,test_scaffolds
CC(=O)Nc1ccc(OCC(O)CN2CCOCC2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
Cc1ccc(NC(=O)CN2CCOCC2)cc1Br,test_scaffolds
Cn1c(=O)c2[nH]c(CNCCc3ccccc3)nc2n(C)c1=O,test_scaffolds
COc1ccc(-c2noc(CN3CCOCC3)n2)cc1,test_scaffolds
N#Cc1c(N)n(CCN2CCOCC2)c2nc3ccccc3nc12,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccc3c(c2)OCCO3)cc1,test_scaffolds
COc1ccc(OC)c(CC(=O)NC(C)c2ccccc2OC)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2ccc(F)cc2)c1,test_scaffolds
Cn1c(SCC(=O)c2ccc(Cl)cc2)cc(=O)n(C)c1=O,test_scaffolds
CCOc1cc(CO)ccc1OCCN1CCNC1=O,test_scaffolds
CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,test_scaffolds
Cc1nc2ccccc2n(CC(=O)c2ccc(Cl)cc2)c1=O,test_scaffolds
CN1C(=O)C(C(=O)Nc2cccc(Cl)c2)c2ccccc21,test_scaffolds
Cc1ccc(C)c(NC(=O)C2C(=O)N(C)c3ccccc32)c1,test_scaffolds
O=C1OCCN1c1nnc(SCc2ccc(Cl)cc2)s1,test_scaffolds
COc1cc(CO)ccc1OCCN1CCNC1=O,test_scaffolds
CN1C(=O)C(C(=O)Nc2ccccc2Br)c2ccccc21,test_scaffolds
COc1cc(CO)ccc1OCCCc1ccccc1,test_scaffolds
COc1ccc(CO)cc1OCCN1CCNC1=O,test_scaffolds
COc1ccc(CO)cc1OCCCc1ccccc1,test_scaffolds
COc1ccc(CO)cc1OCC(=O)N1CCCCC1,test_scaffolds
Cc1cc(C)cc(-n2ncc3c(=O)n(Cc4cc(C)on4)cnc32)c1,test_scaffolds
Cc1cc(C)c(NC(=O)c2ccc(CN3CCCC3=O)cc2)c(C)c1,test_scaffolds
O=C(NCc1ccc(-n2ccnc2)cc1)c1ccco1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)cc1NS(C)(=O)=O,test_scaffolds
CCC(NC(=O)Cc1ccc(C)cc1)c1ccccc1,test_scaffolds
COc1cccc(OC(C)C(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
Cc1cccc(CNC(=O)C2CCCN(S(=O)(=O)N(C)C)C2)c1,test_scaffolds
CCc1ccccc1OC(C)C(=O)N1CCCCC1,test_scaffolds
Cc1cccc(OC(C)C(=O)N2CCC(C(N)=O)CC2)c1C,test_scaffolds
Cc1ccc(CC(=O)NCc2cccc(C)c2)cc1,test_scaffolds
COc1cc(-c2c(C#N)c(N)nc(OC)c2C#N)cc(OC)c1OC,test_scaffolds
CCOc1nc(N)c(C#N)c(-c2cccc(OC)c2OC)c1C#N,test_scaffolds
O=C(NCCCN1CCOCC1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2nc1NCC,test_scaffolds
Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCOCC1,test_scaffolds
N#Cc1ccc(CNCCc2cccs2)c(F)c1,test_scaffolds
N#Cc1ccc(F)c(CNCCc2cccs2)c1,test_scaffolds
NC(=O)c1ccc(CNCCc2cccs2)cc1,test_scaffolds
NC(=O)c1ccccc1CNCCc1cccs1,test_scaffolds
NC(=O)c1cccc(CNCCc2cccs2)c1,test_scaffolds
NC(=O)c1ccc(CNCCc2cccs2)c(F)c1,test_scaffolds
NC(=O)c1ccc(F)c(CNCCc2cccs2)c1,test_scaffolds
Cc1cc(CSc2nnc(-c3cccs3)n2N)no1,test_scaffolds
Cc1ccc(S(=O)(=O)CC(c2ccccc2)N2CCOCC2)cc1,test_scaffolds
c1cncc(CNc2nn3nnnc3c3ccccc23)c1,test_scaffolds
Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)Nc1cccc(F)c1,test_scaffolds
CCCNc1nc2nc3ccc(C)cn3c(=O)c2cc1C(N)=O,test_scaffolds
COCCNc1nc2nc3ccc(C)cn3c(=O)c2cc1C(N)=O,test_scaffolds
Cn1c(=O)n(C)c2cc(CNCCc3ccccc3F)ccc21,test_scaffolds
CCC(C)NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
CC(C)(C)NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
CN(C)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
COCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
COCCNC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CN1CCN(C(=O)Cn2cc(C#N)c3ccccc32)CC1,test_scaffolds
COc1ccc2nc(C(F)(F)C(F)(F)F)c(C#N)c(N)c2c1,test_scaffolds
CCOC(=O)CSc1nc(N)c(C#N)c(-c2ccccc2)c1C#N,test_scaffolds
CSc1nnc(SC(C)c2nnc(-c3ccccc3)o2)s1,test_scaffolds
Nc1cc(CN2CCc3ccccc3C2)ccc1Cl,test_scaffolds
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1nc2ccccc2[nH]1,test_scaffolds
N#Cc1ccccc1N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1ccc(OCCN2CCNC2=O)c(Br)c1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2cccc(N)c2)c(Br)c1,test_scaffolds
N#CCc1nc(-c2ccc(F)c(Cl)c2)cs1,test_scaffolds
Nc1cc(Cl)c(NC(=O)CCn2cncn2)c(Cl)c1,test_scaffolds
Nc1cc(Cl)cc(Cl)c1NC(=O)CCn1cncn1,test_scaffolds
CC(C)(C)c1cc(NC(=O)CSc2ncc3ccccn23)on1,test_scaffolds
COc1cc(CN2CCN(C(=O)c3ccco3)CC2)cc(OC)c1O,test_scaffolds
Nc1nc(SCc2cccnc2)nn1C(=O)c1ccc(Cl)cc1,test_scaffolds
Nc1nc(SCc2cccnc2)nn1C(=O)c1ccccc1,test_scaffolds
Nc1nc(SCc2cccnc2)nn1C(=O)c1ccccc1F,test_scaffolds
Cc1n[nH]c2c1C(c1ccnc3ccccc13)C1=C(COC1=O)N2,test_scaffolds
Fc1ccccc1CCNCc1ccc2c(c1)OCCO2,test_scaffolds
C#CCOc1ccccc1CNCCc1cccs1,test_scaffolds
O=C(Nc1cccc(NCc2ccc(F)cc2)c1)C1CC1,test_scaffolds
O=C(Nc1cccc(NCc2cccc(F)c2)c1)C1CC1,test_scaffolds
O=C(Nc1cccc(NCc2ccccc2F)c1)C1CC1,test_scaffolds
O=C(Nc1cccc(NCc2ccccc2)c1)C1CC1,test_scaffolds
O=C(Nc1cccc(NCc2ccccn2)c1)C1CC1,test_scaffolds
N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccc(Cl)cc1,test_scaffolds
N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccccc1F,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC2)c2[nH]c(=O)cc(C)c2c1,test_scaffolds
COc1ccc(-c2cc(C(=O)N3CCOCC3)[nH]n2)cc1,test_scaffolds
c1csc(C(c2nnnn2C2CCCCC2)N2CCCC2)c1,test_scaffolds
CCOC(=O)c1c(NC(=O)N2CCCC2)sc2c1CCCC2,test_scaffolds
CCOC(=O)c1c(NC(=O)NCCO)sc2c1CCC2,test_scaffolds
CCOC(=O)c1c(NC(N)=O)sc2c1CCC2,test_scaffolds
CC(C)(C)NC(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
COc1ccc2nc(C(F)(F)Cl)c(C#N)c(N)c2c1,test_scaffolds
CC(C)(C)C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CCc1noc(CN(C(=O)c2ccc3c(c2)OCCO3)C(C)C)n1,test_scaffolds
COc1nc(OC)nc(-c2cnc3ccccc3c2)n1,test_scaffolds
CN(C)c1cnn(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c1,test_scaffolds
Cc1nonc1CC(=O)N1CCNC(=O)C1Cc1ccccc1,test_scaffolds
CCc1nc(CNc2ccc(-c3nc(C4CC4)no3)cn2)no1,test_scaffolds
CC(C)N1CC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)CC1=O,test_scaffolds
CN(C)S(=O)(=O)N1CCCC(C(=O)NCc2ccc(F)cc2)C1,test_scaffolds
COc1ccc(CNC(=O)Cc2cc(C)ccc2C)cc1,test_scaffolds
CC12CCC(C(=O)N3CCN(CCO)CC3)(CC1=O)C2(C)C,test_scaffolds
O=C(CCc1ccccc1)Nc1ccc(C(=O)NCc2ccco2)cc1,test_scaffolds
O=C(Nc1ccc(C(=O)NCc2ccco2)cc1)NC1CCCCC1,test_scaffolds
CN(C)C(=O)c1ccc(OCCOc2ccccc2)cc1,test_scaffolds
CN(C)C(=O)c1ccccc1OCCOc1ccccc1,test_scaffolds
CN(C)C(=O)c1cccc(OCCOc2ccccc2)c1,test_scaffolds
COCc1ccc(C(=O)N2CCN(c3cnn(C)c(=O)c3)CC2)o1,test_scaffolds
Cc1cc(Br)ccc1OCCCN1CCOCC1,test_scaffolds
C=CCc1cc(C)ccc1OCCCN1CCOCC1,test_scaffolds
CCC(C)c1ccccc1OCCCN1CCOCC1,test_scaffolds
Brc1cccc(OCCCN2CCOCC2)c1,test_scaffolds
Cc1ccc(OCCCN2CCOCC2)c(Br)c1,test_scaffolds
COc1cccc(OCC2CCCN(C(=O)C3CCOCC3)C2)c1,test_scaffolds
CC(C)(C)N1CC(c2nc(-c3ccccc3F)c[nH]2)CC1=O,test_scaffolds
CCc1c(C(=O)N2CCC(Cn3cc(CO)nn3)CC2)csc1C,test_scaffolds
NC(=O)CCN(Cc1ccccc1)C(=O)Cc1ccccc1,test_scaffolds
CC(Cn1cccn1)NC(=O)C1CCCN1C(=O)C1CCCCC1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
Cc1cc(SCc2cc3c(cc2Cl)OCO3)n2ncnc2n1,test_scaffolds
CCCNC(=O)CSc1cccc2cccnc12,test_scaffolds
CC(NCCc1c[nH]c2ccccc12)c1ccncc1,test_scaffolds
Cc1ccc(NCc2ccco2)cc1S(N)(=O)=O,test_scaffolds
Nc1cc(Cl)ccc1NC(=O)CN1CCOCC1,test_scaffolds
COc1ccc(NC(=O)CN2CCOCC2)c(N)c1,test_scaffolds
CCSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N,test_scaffolds
COc1ccc(CC(=O)NCCCN2CCOCC2)cc1,test_scaffolds
CCC(=O)Nc1cccc(NCc2ccc(C)o2)c1,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1Cc1nc(-c2ccccc2)no1,test_scaffolds
Nc1ccc(Cl)c(-c2cc3ccccc3oc2=O)c1,test_scaffolds
COc1ccc(N)cc1-c1cc2ccccc2oc1=O,test_scaffolds
COc1cc(C2CC(=O)N=C(N)N2)ccc1OC(F)F,test_scaffolds
COC(=O)CC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccccc1Cl,test_scaffolds
CCC(c1ccccc1)c1n[nH]c2c1CN(c1cc(OC)ncn1)CC2,test_scaffolds
NC(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1,test_scaffolds
NC(=O)c1cccc(-c2cc3ccccc3oc2=O)c1,test_scaffolds
CCN1CCN(C(=O)CCN2C(=O)COc3ccc(C)cc32)CC1,test_scaffolds
COc1cccc(-c2n[nH]c3c2CN(Cc2cc(C)c(C)o2)CC3)c1,test_scaffolds
Cn1nnc2nc(-c3ccc4c(c3)OC(F)(F)O4)ccc21,test_scaffolds
O=C(Nc1ccc(-c2ccc(CO)o2)cc1)c1ccccc1,test_scaffolds
COc1cc(NC(=O)c2ccccc2)ccc1-c1ccc(CO)o1,test_scaffolds
O=C(NCCN1CCOCC1)c1cc(-c2ccco2)on1,test_scaffolds
O=C(Nc1ccc(-c2ccc(CO)o2)cc1)c1ccccc1F,test_scaffolds
COc1cc(NC(=O)c2ccccc2F)ccc1-c1ccc(CO)o1,test_scaffolds
CCn1ncc(C)c1NC(=O)Cn1nnc(-c2ccccc2C)n1,test_scaffolds
COc1cccc(CC(=O)NCc2cccc(SC)c2)c1,test_scaffolds
O=C(Nc1ccc(-c2ccc(CO)o2)cc1)c1cccc(F)c1,test_scaffolds
COc1cc(NC(=O)c2cccc(F)c2)ccc1-c1ccc(CO)o1,test_scaffolds
COc1cc(NC(=O)c2ccc(F)cc2)ccc1-c1ccc(CO)o1,test_scaffolds
O=C(Nc1cccc(-c2ccc(CO)o2)c1)c1ccc2c(c1)OCO2,test_scaffolds
COc1cccc(C(=O)Nc2ccc(-c3ccc(CO)o3)cc2)c1,test_scaffolds
COc1ccc(C(=O)Nc2ccc(-c3ccc(CO)o3)cc2)cc1,test_scaffolds
CCc1ccc2cc(C#N)c(N3CCCC(O)C3)nc2c1,test_scaffolds
COc1ccc2nc(N3CCC(O)CC3)c(C#N)cc2c1,test_scaffolds
Cc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)cc1,test_scaffolds
Cc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)c(C)c1,test_scaffolds
CCc1ccc(NC2=NCC(=O)N2Cc2ccc3c(c2)OCO3)cc1,test_scaffolds
CCc1ccccc1NC1=NCC(=O)N1Cc1ccc2c(c1)OCO2,test_scaffolds
O=C1CN=C(Nc2ccccc2Cl)N1Cc1ccc2c(c1)OCO2,test_scaffolds
Cc1nc2cc(NCc3ccc(C)s3)ccc2o1,test_scaffolds
O=C1CCCN1c1cccc(NCc2ccccn2)c1,test_scaffolds
Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1,test_scaffolds
c1ccc2c(Cc3noc(-c4cn[nH]c4)n3)cccc2c1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)c1ccc2c(c1)CCO2,test_scaffolds
COc1cccc(OC)c1C(=O)NCCCN1CCOCC1,test_scaffolds
CCCCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)o1,test_scaffolds
CC(C)c1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
CCOc1ccccc1C(=O)NCCCN1CCOCC1,test_scaffolds
CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N,test_scaffolds
COC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(Cl)cc1,test_scaffolds
Cc1ccc2nc(NCCNC(=O)CC(C)(C)C)c(C#N)cc2c1,test_scaffolds
CC(=O)NCCNc1nc2c(C)cc(C)cc2cc1C#N,test_scaffolds
CC(=O)NCCNc1nc2cc(C)cc(C)c2cc1C#N,test_scaffolds
CCC(=O)NCCNc1nc2cc(C)cc(C)c2cc1C#N,test_scaffolds
CCC(=O)NCCCNc1nc2c(C)cccc2cc1C#N,test_scaffolds
COC(=O)CC1CNC(N2CCOCC2)=NC1=O,test_scaffolds
CCc1cc2c(=O)n(CC(=O)NC3CCCC3)c(C)nc2s1,test_scaffolds
CCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,test_scaffolds
O=C(CCC(=O)OCC1CCCO1)NC1CCCCC1,test_scaffolds
O=C(NCCCN1CCOCC1)c1c(F)c(F)c(F)c(F)c1F,test_scaffolds
C=CCN1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
Cn1ccc(CC(=O)NCCn2nnc3ccccc32)c1,test_scaffolds
CC(Sc1nnc(Cc2ccccc2)n1C)C(=O)NC1CCCC1,test_scaffolds
CC(Sc1ccccn1)C(=O)N(C)Cc1ccon1,test_scaffolds
CNc1ncccc1C(=O)N(C)Cc1cccc2ccccc12,test_scaffolds
CCCCc1n[nH]c2c1CN(C(=O)Cn1nc(C)c(Cl)c1C)CC2,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2noc3c2CC(C)CC3)cc1,test_scaffolds
CCOC(=O)c1ccc(-n2cc(-n3cc(N)cn3)cn2)cc1,test_scaffolds
CCOC(=O)c1ccccc1NC(=O)c1noc2c1CCCC2,test_scaffolds
O=C1OC(Nc2ccc(Br)cn2)c2ccccc21,test_scaffolds
COc1cccc(C(C#N)NCCc2cccs2)c1,test_scaffolds
COc1ccc(C(C#N)NCCc2cccs2)cc1,test_scaffolds
COc1ccc(C(C#N)NC2CCCCC2)cc1OC,test_scaffolds
N#CC(NCCc1ccccc1)c1ccc2c(c1)OCCO2,test_scaffolds
COc1ccc(OC)c(C(C#N)NC2CCCCC2)c1,test_scaffolds
COc1ccc(C(C#N)NC2CCCCC2)c(OC)c1,test_scaffolds
CCOc1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
CCOc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CCOc1ccc(NC(=O)c2noc3c2CC(C)CC3)cc1,test_scaffolds
COc1cccc(C(C#N)NC2CCCCC2)c1OC,test_scaffolds
CCOC(=O)N1CCN(Cc2nnc(-c3ccccc3C)o2)CC1,test_scaffolds
COc1ccccc1Nc1nc2ccccc2c2nncn12,test_scaffolds
N#CC1(NCc2ccc(S(N)(=O)=O)cc2)CCCCC1,test_scaffolds
COc1ccc(CNC2(C#N)CCCCC2)cc1OC,test_scaffolds
COc1ccc(Nc2nc3ccccc3c3nncn23)cc1OC,test_scaffolds
CC(=O)c1cccc(Nc2nc3ccccc3c3nncn23)c1,test_scaffolds
COc1ccccc1CNC1(C#N)CCC(C)CC1,test_scaffolds
COc1ccc(CNC2(C#N)CCC(C)CC2)cc1,test_scaffolds
COc1ccc(CNC2(C#N)CCC(C)CC2)cc1OC,test_scaffolds
CCOC(=O)N1CCN(c2nn3nnnc3c3ccccc23)CC1,test_scaffolds
CC(=O)N1CCC(C#N)(NCCc2cccs2)CC1,test_scaffolds
N#CC(c1ccc2c(c1)OCCO2)N1CCC(O)CC1,test_scaffolds
Cn1cc(CC(=O)N2CCN(c3ccccc3)CC2)c2ccccc21,test_scaffolds
COc1ccc(S(=O)(=O)N2CCc3ccc(N)cc32)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCc3ccc(N)cc32)cc1C,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCc3ccc(N)cc32)c(C)c1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N2CCc3ccc(N)cc32)c1,test_scaffolds
CCc1ccc(S(=O)(=O)N2CCc3ccc(N)cc32)cc1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCc3ccc(N)cc32)ccc1F,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)N1CCc2ccc(N)cc21,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCc2ccc(N)cc21,test_scaffolds
Nc1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCc3cc(N)ccc32)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCc3cc(N)ccc32)cc1C,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCc3cc(N)ccc32)c(C)c1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N2CCc3cc(N)ccc32)c1,test_scaffolds
CCc1ccc(S(=O)(=O)N2CCc3cc(N)ccc32)cc1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCc3cc(N)ccc32)ccc1F,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)N1CCc2cc(N)ccc21,test_scaffolds
Cc1ccccc1C(=O)N1CCCc2ccc(N)cc21,test_scaffolds
Cc1cccc(C(=O)N2CCCc3ccc(N)cc32)c1,test_scaffolds
Cc1ccc(C(=O)N2CCCc3ccc(N)cc32)cc1,test_scaffolds
Nc1ccc2c(c1)N(C(=O)c1ccccc1F)CCC2,test_scaffolds
Nc1ccc2c(c1)N(C(=O)c1cccc(F)c1)CCC2,test_scaffolds
Nc1ccc2c(c1)N(C(=O)c1ccc(F)cc1)CCC2,test_scaffolds
COc1ccccc1C(=O)N1CCCc2ccc(N)cc21,test_scaffolds
COc1cccc(C(=O)N2CCCc3ccc(N)cc32)c1,test_scaffolds
COc1ccc(C(=O)N2CCCc3ccc(N)cc32)cc1,test_scaffolds
Cc1ccc(C(=O)N2CCCc3ccc(N)cc32)cc1C,test_scaffolds
Nc1ccc2c(c1)N(C(=O)c1ccccc1Cl)CCC2,test_scaffolds
Nc1ccc2c(c1)N(C(=O)c1cccc(Cl)c1)CCC2,test_scaffolds
Nc1ccc2c(c1)N(C(=O)c1ccc(Cl)cc1)CCC2,test_scaffolds
Nc1ccc2c(c1)N(C(=O)c1c(F)cccc1Cl)CCC2,test_scaffolds
Nc1ccc2c(c1)N(C(=O)c1ccc(F)c(F)c1)CCC2,test_scaffolds
Nc1ccc2c(c1)N(C(=O)c1ccc(F)c(F)c1F)CCC2,test_scaffolds
Nc1ccc2c(c1)CCCN2C(=O)c1ccc(F)c(F)c1F,test_scaffolds
O=C(CCNS(=O)(=O)c1cccs1)N1CCNCC1,test_scaffolds
Nc1cccc(CC(=O)NCCN2CCOCC2)c1,test_scaffolds
Cc1ccccc1CNC(=O)Cc1cccc(N)c1,test_scaffolds
Cc1cccc(CNC(=O)Cc2cccc(N)c2)c1,test_scaffolds
Cc1ccc(CNC(=O)Cc2cccc(N)c2)cc1,test_scaffolds
CC(NC(=O)Cc1cccc(N)c1)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)Cc1cccc(N)c1,test_scaffolds
Nc1cccc(CC(=O)NCc2ccccc2F)c1,test_scaffolds
Nc1cccc(CC(=O)NCc2ccc(F)cc2)c1,test_scaffolds
Nc1cccc(CC(=O)NCc2ccccc2Cl)c1,test_scaffolds
Nc1cccc(CC(=O)NCc2ccc(Cl)cc2)c1,test_scaffolds
COc1ccccc1CNC(=O)Cc1cccc(N)c1,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(N)c2)cc1,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cc1cccc(N)c1,test_scaffolds
Nc1cccc(CC(=O)N2CCN(c3ccccc3)CC2)c1,test_scaffolds
Nc1cccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1,test_scaffolds
Nc1cccc(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)c1,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(N)c2)cc1OC,test_scaffolds
Cc1cccc(N2CCN(C(=O)Cc3cccc(N)c3)CC2)c1,test_scaffolds
COc1ccccc1N1CCN(C(=O)Cc2cccc(N)c2)CC1,test_scaffolds
Cc1cccc(N2CCN(C(=O)Cc3cccc(N)c3)CC2)c1C,test_scaffolds
Nc1cccc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1,test_scaffolds
Nc1cccc(CC(=O)N2CCN(c3ccccc3F)CC2)c1,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)Cc1cccc(N)c1,test_scaffolds
Nc1ccccc1CC(=O)NCCN1CCOCC1,test_scaffolds
Cc1ccccc1CNC(=O)Cc1ccccc1N,test_scaffolds
Cc1cccc(CNC(=O)Cc2ccccc2N)c1,test_scaffolds
Cc1ccc(CNC(=O)Cc2ccccc2N)cc1,test_scaffolds
CC(NC(=O)Cc1ccccc1N)c1ccccc1,test_scaffolds
Nc1ccccc1CC(=O)NCc1ccccc1F,test_scaffolds
Nc1ccccc1CC(=O)NCc1ccc(F)cc1,test_scaffolds
Nc1ccccc1CC(=O)NCc1ccc(Cl)cc1,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cc1ccccc1N,test_scaffolds
Nc1ccccc1CC(=O)N1CCN(c2ccccc2)CC1,test_scaffolds
Nc1ccccc1CC(=O)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
Nc1ccccc1CC(=O)NCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2N)cc1OC,test_scaffolds
Cc1cccc(N2CCN(C(=O)Cc3ccccc3N)CC2)c1,test_scaffolds
COc1ccccc1N1CCN(C(=O)Cc2ccccc2N)CC1,test_scaffolds
Cc1cccc(N2CCN(C(=O)Cc3ccccc3N)CC2)c1C,test_scaffolds
Nc1ccccc1CC(=O)N1CCN(c2cccc(Cl)c2)CC1,test_scaffolds
Nc1ccccc1CC(=O)N1CCN(c2ccccc2F)CC1,test_scaffolds
Nc1cccc(CCC(=O)N2CCC3(CC2)OCCO3)c1,test_scaffolds
Nc1cccc(CCC(=O)N2CCN(c3ncccn3)CC2)c1,test_scaffolds
Cc1ccc2nc(NC(=O)CCc3cccc(N)c3)sc2c1,test_scaffolds
Nc1ccccc1CCC(=O)N1CCC2(CC1)OCCO2,test_scaffolds
Nc1ccccc1CCC(=O)N1CCN(c2ncccn2)CC1,test_scaffolds
CC(C)Cc1nc(N2CCOCC2)c(C#N)c2c1CCC2,test_scaffolds
COc1ccc2[nH]c(C)c(C(=O)CN3CC(C)OC(C)C3)c2c1,test_scaffolds
CCOc1ccccc1NC(=O)c1noc2c1CCCC2,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
N#Cc1cc2cc(N)ccc2nc1N1CCCCC1,test_scaffolds
CC1CCN(c2nc3ccc(N)cc3cc2C#N)CC1,test_scaffolds
CN(Cc1ccccc1)c1nc2ccc(N)cc2cc1C#N,test_scaffolds
CCN(Cc1ccccc1)c1nc2ccc(N)cc2cc1C#N,test_scaffolds
CC1CCCCN1c1nc2ccc(N)cc2cc1C#N,test_scaffolds
CC1CCCN(c2nc3ccc(N)cc3cc2C#N)C1,test_scaffolds
CCC1CCCCN1c1nc2ccc(N)cc2cc1C#N,test_scaffolds
N#Cc1cc2cc(N)ccc2nc1N1CCN(c2ccccc2)CC1,test_scaffolds
CN(c1ccccc1)c1nnc(-c2ccc(N)cc2)o1,test_scaffolds
CCN(c1ccccc1)c1nnc(-c2ccc(N)cc2)o1,test_scaffolds
CN(c1ccccc1)c1nnc(-c2cccc(N)c2)o1,test_scaffolds
CCN(c1ccccc1)c1nnc(-c2cccc(N)c2)o1,test_scaffolds
CCc1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
CCc1ccc(C2N=C(N)Nc3nc(=O)c4ccccc4n32)cc1,test_scaffolds
Nc1ccc(Cl)c(CN2CCc3ccccc3C2)c1,test_scaffolds
COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc(OC)c1OC,test_scaffolds
Nc1ccccc1C(=O)NCCCc1ccccc1,test_scaffolds
Nc1ccccc1C(=O)N1CCCc2ccccc21,test_scaffolds
Nc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1,test_scaffolds
Nc1cccc(C(=O)NCCCc2ccccc2)c1,test_scaffolds
Nc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
Nc1ccc(C(=O)NCCCc2ccccc2)cc1,test_scaffolds
Nc1cc(C(=O)NCCc2cccs2)ccc1Cl,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)N2CCN=C2c2ccccc2)c1,test_scaffolds
Nc1ccc(Cl)c(C(=O)NCCCc2ccccc2)c1,test_scaffolds
Cc1c(N)cccc1C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1c(N)cccc1C(=O)NCCCc1ccccc1,test_scaffolds
Cc1ccc(C(=O)NCCc2cccs2)cc1N,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1N,test_scaffolds
Cc1ccc(C(=O)NCCCc2ccccc2)cc1N,test_scaffolds
Cc1ccc(C(=O)N2CCCc3ccccc32)cc1N,test_scaffolds
CCc1ocnc1C(=O)NCc1nc(-c2ccccc2Cl)no1,test_scaffolds
CCCOC1CCCN(C(=O)CN2C(=O)CCC3=C2CCCC3)C1,test_scaffolds
O=C(NCc1ccc(N2CCCC2=O)cc1)C1CCCO1,test_scaffolds
CC(C)(CO)CNc1nc2nonc2nc1N1CCCC1,test_scaffolds
Fc1cccc(-c2n[nH]c3c2CN(Cc2ccsc2)CC3)c1,test_scaffolds
O=C(c1ccccc1-c1ncc[nH]1)N(Cc1ccco1)Cc1ccco1,test_scaffolds
c1ccc(CCc2noc(-c3ccc(N4CCOCC4)nc3)n2)cc1,test_scaffolds
CCOC(=O)N1CCN(C2CCCN(C(=O)Cn3ccnc3)C2)CC1,test_scaffolds
O=S(=O)(N1CCCC1)N1CCOC(Cc2ccccc2)C1,test_scaffolds
O=C(Nc1ccc2cccnc2c1)c1n[nH]c2ccccc12,test_scaffolds
Cc1ccc(CN(C)Cc2nc(-c3ccccc3)no2)o1,test_scaffolds
O=C(NC1CCCCC1)c1ccccc1-c1ncc[nH]1,test_scaffolds
O=C(NC1CCC(O)CC1)c1cn(Cc2cccc(Cl)c2)nn1,test_scaffolds
COc1cccc(Cc2noc(-c3cnc4ccccn4c3=O)n2)c1,test_scaffolds
OCc1ccc(-c2noc(-c3ccsc3)n2)cc1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)N2CCCC2c2ccccn2)cc1,test_scaffolds
Cc1ccc(CN(C)Cc2nc(-c3ccc(Cl)cc3)no2)o1,test_scaffolds
Cc1nonc1C1CCCN1Cc1nc(-c2ccco2)oc1C,test_scaffolds
O=C(C1COc2ccccc2C1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
O=C(c1cn[nH]c1-c1cccs1)N1CCOc2ccccc21,test_scaffolds
CCN(CCn1cccn1)c1nncc(-c2ccc(OC)c(F)c2)n1,test_scaffolds
CN(Cc1cnn(C)c1)Cc1nc(COc2ccccc2)no1,test_scaffolds
O=C1NCCN(C(=O)c2cc(F)ccc2F)C1Cc1ccccc1,test_scaffolds
Cc1nnc(CN(C)Cc2nc(-c3cccc4ccccc34)oc2C)o1,test_scaffolds
COC(=O)c1ccc(C(=O)NCC2CCCCO2)nc1,test_scaffolds
CN(C(=O)CCOc1ccccc1)c1ccc(O)cc1,test_scaffolds
Cn1cc(NCc2c[nH]nc2-c2cccc(F)c2)nn1,test_scaffolds
CN(Cc1nc(-c2cnccn2)no1)CC(O)c1ccccc1,test_scaffolds
CCN1CCN(C(=O)CCC2CCN(C(=O)c3c[nH]cn3)CC2)CC1,test_scaffolds
O=C(CCOc1ccccc1)Nc1cccc(O)c1,test_scaffolds
O=C(Nc1cccc(O)c1)C1Cc2ccccc2O1,test_scaffolds
COC(=O)c1c(NC(C)=O)c2cc(NC(C)C(C)(C)O)cnc2n1C,test_scaffolds
Cn1ccnc1CN(CCO)C(=O)c1nc2ccccc2s1,test_scaffolds
O=C1c2ccccc2C(Nc2ccc(Cl)cn2)N1c1ccccn1,test_scaffolds
CCn1c(=O)n(CC)c2cc(S(=O)(=O)Nc3ccccc3)ccc21,test_scaffolds
CCn1ccc(C(=O)N2CCN(Cc3cccc4ccccc34)CC2)n1,test_scaffolds
COc1ccc(Sc2nccc(N(C)C)c2C#N)cc1,test_scaffolds
C#CCOc1ccc2ccccc2c1CN1CCOCC1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N2CCN=C2c2ccccc2)cc1C,test_scaffolds
O=C(C1CC1)N1CCOC12CCN(c1cccc(F)n1)CC2,test_scaffolds
FC(F)(F)c1cccc(-c2noc(CN3CCOCC3)n2)c1,test_scaffolds
CN(C(=O)c1noc2c1CCCC2)c1ccc(F)cc1,test_scaffolds
CN(C(=O)c1noc2c1CCCC2)c1ccccc1F,test_scaffolds
COC(=O)CSc1c(-c2ccccc2)c2ccccc2[nH]c1=O,test_scaffolds
COC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
COC(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
COC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1,test_scaffolds
Cc1cc(C(=O)NCCc2cccs2)ccc1N,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1N,test_scaffolds
Cc1cc(C(=O)NCCCc2ccccc2)ccc1N,test_scaffolds
Cc1cc(C(=O)N2CCCc3ccccc32)ccc1N,test_scaffolds
Nc1ccc(C(=O)NCCc2cccs2)c(Cl)c1,test_scaffolds
Nc1ccc(C(=O)NCCCc2ccccc2)c(Cl)c1,test_scaffolds
Nc1ccc(C(=O)N2CCCc3ccccc32)c(Cl)c1,test_scaffolds
N#Cc1nc(CCc2cccs2)n2ccccc12,test_scaffolds
N#Cc1nc(CCc2ccccc2F)n2ccccc12,test_scaffolds
N#Cc1nc(CCc2cccc(F)c2)n2ccccc12,test_scaffolds
N#Cc1nc(CCc2ccc(F)cc2)n2ccccc12,test_scaffolds
O=C(NCCN1CCOCC1)c1cccc2c1OCCCO2,test_scaffolds
O=S(=O)(NCC1CCCO1)c1ccc(N2CCOCC2)nc1,test_scaffolds
O=C1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1,test_scaffolds
O=C1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1,test_scaffolds
CN1C(=O)Cc2cc(S(=O)(=O)N3CCC(=O)CC3)ccc21,test_scaffolds
Clc1cccc(Cl)c1-c1noc(CN2CCOCC2)n1,test_scaffolds
COc1ccc2c(c1OC)C(=O)OC2NCc1ccco1,test_scaffolds
COc1cc(NC(=O)CN2CCOCC2)c(OC)cc1Cl,test_scaffolds
COc1cc(OC)c(NC(=O)CSc2n[nH]c(N)n2)cc1Cl,test_scaffolds
COc1cc(OC)c(NC(=O)c2noc3c2CCCC3)cc1Cl,test_scaffolds
COc1cc2nc(CN3CCOCC3)[nH]c(=O)c2cc1OC,test_scaffolds
COc1ccc(C(=O)NCCCN2CCOCC2)c(OC)c1,test_scaffolds
CC(C)c1nc(N2CCOCC2)c(C#N)c2c1CCC2,test_scaffolds
N#Cc1ccc(N2CCN(C(=O)Nc3ccccc3)CC2)nc1,test_scaffolds
N#Cc1ccc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nc1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ccc(CO)cc2)CC1,test_scaffolds
COC(=O)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(OC(F)F)cc2)cs1,test_scaffolds
O=C(CN(c1ccccc1F)S(=O)(=O)c1ccccc1)NC1CC1,test_scaffolds
O=C(NCC(c1cccnc1)N1CCOCC1)C1CCCCC1,test_scaffolds
O=C(CCc1cnccn1)NC1CCc2ccccc2C1,test_scaffolds
Cc1ccc(-c2n[nH]cc2CN(C)CC(O)c2ccccc2)cc1C,test_scaffolds
COc1ccccc1-c1noc(C(C)n2nc(C)cc2C)n1,test_scaffolds
O=C(NCc1ccncc1)c1ccc(CSc2ccccc2)cc1,test_scaffolds
O=C(NCC1CCCO1)C1COc2ccccc2O1,test_scaffolds
c1ccc(-n2ncc(CNCc3ccco3)n2)cc1,test_scaffolds
c1ccc(CCNCc2cnn(-c3ccccc3)n2)cc1,test_scaffolds
CCCNC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
COc1ccc(NC(=O)CN2CCOCC2)c(OC)c1,test_scaffolds
Cc1nc(CNCCc2ccc3c(c2)OCCO3)cs1,test_scaffolds
Cc1nc(CNCCc2c[nH]c3ccccc23)cs1,test_scaffolds
COc1cc(C(C)=O)ccc1OCc1noc(C)n1,test_scaffolds
Cc1nc(COc2ccc(Br)cc2)no1,test_scaffolds
Cc1nc(COc2ccccc2Br)no1,test_scaffolds
Cc1nc(COc2ccc(F)cc2Br)no1,test_scaffolds
Cc1cc(C)n(Cc2cc(C(=O)NCCN3CCOCC3)n[nH]2)n1,test_scaffolds
Cc1ncoc1C(=O)N1CCOc2ccc(Cl)cc2C1,test_scaffolds
N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccccc1,test_scaffolds
N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccc(F)cc1,test_scaffolds
N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccc(Cl)cc1,test_scaffolds
CCCCn1ncc2[nH]c(-c3ccc4c(c3)OCCO4)nc21,test_scaffolds
c1ccc(-n2cc(-c3ccnc(NCCCC4CCOC4)n3)cn2)cc1,test_scaffolds
CCCc1cn(C2CCN(C(=O)c3nccn3C)CC2)nn1,test_scaffolds
CCN(Cc1noc(C)n1)C(=O)c1cc(C2CC2)nc2ccccc12,test_scaffolds
CN(CCCC(=O)Nc1ccccc1C#N)c1ccccc1,test_scaffolds
CN(CCCC(=O)Nc1cccc(C#N)c1)c1ccccc1,test_scaffolds
CN(CCCC(=O)Nc1ccc(C#N)cc1)c1ccccc1,test_scaffolds
COc1cccc(OCCC(=O)Nc2ccccc2C#N)c1,test_scaffolds
COc1cccc(OCCC(=O)Nc2cccc(C#N)c2)c1,test_scaffolds
COc1cccc(OCCC(=O)Nc2ccc(C#N)cc2)c1,test_scaffolds
N#Cc1ccc(OCCC(=O)Nc2ccccc2C#N)cc1,test_scaffolds
N#Cc1ccc(OCCC(=O)Nc2cccc(C#N)c2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)CCOc2ccc(C#N)cc2)cc1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccccc1C#N,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccccc2C#N)cc1,test_scaffolds
N#Cc1cccc(OCCC(=O)Nc2ccccc2C#N)c1,test_scaffolds
N#Cc1cccc(NC(=O)CCOc2cccc(C#N)c2)c1,test_scaffolds
N#Cc1ccc(NC(=O)CCOc2cccc(C#N)c2)cc1,test_scaffolds
N#Cc1ccccc1NC(=O)CCOc1ccccc1C#N,test_scaffolds
N#Cc1cccc(NC(=O)CCOc2ccccc2C#N)c1,test_scaffolds
N#Cc1ccc(NC(=O)CCOc2ccccc2C#N)cc1,test_scaffolds
CN(C)c1ccc(S(=O)(=O)N2CCCC2)cc1N,test_scaffolds
CCN(CC)c1ccc(S(=O)(=O)N2CCCC2)cc1N,test_scaffolds
CN(C)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1N,test_scaffolds
Nc1cccc(N2CCN(C(=O)Cc3ccccc3)CC2)c1,test_scaffolds
Nc1cccc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1,test_scaffolds
Nc1ccccc1N1CCN(C(=O)Cc2ccccc2)CC1,test_scaffolds
Nc1ccccc1N1CCN(C(=O)Cc2ccc(F)cc2)CC1,test_scaffolds
Nc1ccccc1C(=O)NCCCN1CCOCC1,test_scaffolds
O=c1[nH]c(CNCC2CCCO2)nc2ccccc12,test_scaffolds
CCOc1cc2c(C#N)c(OCC)nc(N)c2c(N)n1,test_scaffolds
CCC1Cc2c(nc(N)c3c(N)nc(N4CCOCC4)c(C#N)c23)O1,test_scaffolds
Cc1nonc1CN(C)C(=O)Cn1ncc(N(C)C)cc1=O,test_scaffolds
COC(=O)c1ccc(-c2noc(CN(C)Cc3ccc(C)o3)n2)cc1,test_scaffolds
CCc1nnc2n1N=C(c1ccc(N)cc1)CS2,test_scaffolds
CCCc1nnc2n1N=C(c1ccc(N)cc1)CS2,test_scaffolds
CC(C)c1nnc2n1N=C(c1ccc(N)cc1)CS2,test_scaffolds
CCCCc1nnc2n1N=C(c1ccc(N)cc1)CS2,test_scaffolds
CC(C)Cc1nnc2n1N=C(c1ccc(N)cc1)CS2,test_scaffolds
COCc1nnc2n1N=C(c1ccc(N)cc1)CS2,test_scaffolds
CCC(CC)c1nnc2n1N=C(c1ccc(N)cc1)CS2,test_scaffolds
COCCc1nnc2n1N=C(c1ccc(N)cc1)CS2,test_scaffolds
O=C1COCC2(c3ccc4c(c3)CCCC4)NCCCN12,test_scaffolds
COc1cccc(CN2CCN(C(=O)C3CCCO3)CC2)c1,test_scaffolds
COc1cccc(CNC(=O)c2noc3c2CCCCC3)c1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
CS(=O)(=O)Nc1cnn(-c2cnn(-c3ccccc3)c2)c1,test_scaffolds
CSc1cccc(NC(=O)c2noc3c2CCCC3)c1,test_scaffolds
CSc1nccn1-c1nc(-c2ccco2)cc(C(F)(F)F)n1,test_scaffolds
CC1(C)Oc2cc(N)ccc2N(CC(=O)N2CCOCC2)C1=O,test_scaffolds
CC1(C)Oc2ccc(N)cc2N(CC(=O)N2CCOCC2)C1=O,test_scaffolds
CC(=O)c1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)C(C)(C)O2,test_scaffolds
CC(C)C1Oc2cc(N)ccc2N(CC(=O)N2CCOCC2)C1=O,test_scaffolds
CC(C)C1Oc2ccc(N)cc2N(CC(=O)N2CCOCC2)C1=O,test_scaffolds
Nc1ncc(C(F)(F)F)cc1NCCc1ccc(O)cc1,test_scaffolds
COc1ccc(OCCNc2cc(C(F)(F)F)cnc2N)cc1,test_scaffolds
Nc1ncc(C(F)(F)F)cc1NCCc1ccccc1,test_scaffolds
COc1ccc(CCNc2cc(C(F)(F)F)cnc2N)cc1,test_scaffolds
Nc1ncc(C(F)(F)F)cc1NCc1ccncc1,test_scaffolds
Nc1ncc(C(F)(F)F)cc1NCc1ccccn1,test_scaffolds
COc1ccc(CCNc2cc(C(F)(F)F)cnc2N)cc1OC,test_scaffolds
Nc1ncc(C(F)(F)F)cc1NCCc1ccc(F)cc1,test_scaffolds
CC1Cc2ccccc2N1c1cc(C(F)(F)F)cnc1N,test_scaffolds
COc1ccc(OCCNc2ncccc2N)cc1,test_scaffolds
CCN(C(=O)COc1cc(=O)n(C)c2ccccc12)c1ccccc1,test_scaffolds
O=C1OCCc2cnc3nc(C(F)(F)F)nn3c21,test_scaffolds
NS(=O)(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(C)CC2)c2c(C)nn(-c3ccccc3)c2n1,test_scaffolds
O=c1cc(CO)nc2ccc(Br)cn12,test_scaffolds
Cc1cccc(C)c1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
Nc1cc(-c2ccco2)nn1-c1ccccc1Cl,test_scaffolds
CCN1CCN(C(=O)c2cc(-c3ccc(OC)cc3)n[nH]2)CC1,test_scaffolds
CCN1CCN(C(=O)c2cc(-c3cccc(OC)c3)n[nH]2)CC1,test_scaffolds
COc1cccc(-c2cc(C(=O)N3CCN(C)CC3)[nH]n2)c1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCn3c(nc4ccccc43)C2)ccc1F,test_scaffolds
CCC(=O)NC(C)C(c1cccs1)N1CCOCC1,test_scaffolds
CC(C)C(=O)NC(C)C(c1cccs1)N1CCOCC1,test_scaffolds
CC(NC(=O)c1ccccc1F)C(c1cccs1)N1CCOCC1,test_scaffolds
CC(NC(=O)c1cccc(F)c1)C(c1cccs1)N1CCOCC1,test_scaffolds
CC(NC(=O)c1ccc(F)cc1)C(c1cccs1)N1CCOCC1,test_scaffolds
CC(NC(=O)c1cccs1)C(c1cccs1)N1CCOCC1,test_scaffolds
CC(NC(=O)c1cccnc1)C(c1cccs1)N1CCOCC1,test_scaffolds
CCSc1nc2sc3c(c2c(=O)n1CC)CCN(C)C3,test_scaffolds
CCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCN(C)C3,test_scaffolds
CCn1cnnc1CN(C)C(=O)C1(c2ccccc2)CCCC1,test_scaffolds
O=C1CN(C(=O)COc2ccc(-n3cnnn3)cc2)CCCN1,test_scaffolds
O=C(NCc1ncc[nH]1)c1cc(CN2CCc3ccccc3C2)on1,test_scaffolds
CCCc1ccc2oc(C(=O)N(C)CCN3CCOCC3)c(C)c2c1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CN1CCOCC1,test_scaffolds
CC(Sc1nc(N)cc(=O)[nH]1)C(=O)N1CCOCC1,test_scaffolds
CC(Oc1ccccc1Br)C(=O)N1CCCCC1,test_scaffolds
c1ccc2nc(NCCCn3ccnc3)ccc2c1,test_scaffolds
O=C1CCN(C(=O)c2cncc(Br)c2)CC1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)NCCCn2ccnc2)cc1,test_scaffolds
COC(=O)c1ccc(CN2CCN(C(C)=O)CC2)cc1,test_scaffolds
CC(=O)Nc1cnn(-c2cnn(-c3ccccc3)c2)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
O=C(Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)C1CCC1,test_scaffolds
Nc1cccnc1N(CCc1ccccn1)Cc1ccccc1,test_scaffolds
Nc1cccnc1NCCNc1cccc2ccccc12,test_scaffolds
COC(=O)c1cnn2c1NCN(Cc1cccc(OC)c1)C2,test_scaffolds
COC(=O)c1cnn2c1NCN(Cc1ccccc1Cl)C2,test_scaffolds
COC(=O)c1cnn2c1NCN(Cc1ccc(C)cc1)C2,test_scaffolds
Cc1c(C(=O)OCCc2ccccc2)sc2ncnc(N)c12,test_scaffolds
CC(C)c1nc(Cn2ccc(-c3cccc(-c4cncnc4)c3)n2)no1,test_scaffolds
Cc1c(C(C)NC(=O)Nc2ccccc2F)cnn1-c1ccccn1,test_scaffolds
CC(C)Cc1noc(-c2ccc(NC(C)Cn3cccn3)nc2)n1,test_scaffolds
COc1cccc(CC2CN(Cc3nc(C)c(C)nc3C)CCO2)c1,test_scaffolds
COc1cc(C(=O)NC2CC(=O)N(C)C2)nc(OC)n1,test_scaffolds
CC(=O)c1cccc(OCCCN2CCOCC2)c1,test_scaffolds
Cn1ccnc1-c1cccc(-c2ccn(Cc3nnc(C4CC4)o3)n2)c1,test_scaffolds
CC(=O)c1ccccc1OCCCN1CCOCC1,test_scaffolds
CC(=O)c1ccc(OCCCN2CCOCC2)cc1,test_scaffolds
COc1cc(-c2noc(CN3CCOCC3)n2)cc(OC)c1OC,test_scaffolds
COCCNC(=O)c1c(C)oc2ncn(C)c(=O)c12,test_scaffolds
COCCCNC(=O)c1c(C)oc2ncn(C)c(=O)c12,test_scaffolds
CCOC(=O)c1c(C)oc2ncnc(NC(C)c3ccccc3)c12,test_scaffolds
COc1ccccc1-c1cc(N)n(S(=O)(=O)Cc2ccccc2)n1,test_scaffolds
COc1cccc(-c2cc(N)n(S(=O)(=O)Cc3ccccc3)n2)c1,test_scaffolds
COc1ccc(-c2cc(N)n(S(=O)(=O)Cc3ccccc3)n2)cc1,test_scaffolds
Cc1ccc(-c2cc(N)n(S(=O)(=O)Cc3ccccc3)n2)cc1,test_scaffolds
COC(=O)C(C)Oc1cccc(-c2csc(N)n2)c1,test_scaffolds
CCCC(=O)Nc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
CCCCC(=O)Nc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
CC(C)C(=O)Nc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
CC(C)(C)C(=O)Nc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
CCC(CC)C(=O)Nc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
CC(C)CC(=O)Nc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
CCCC(=O)Nc1nc(-c2cccc(N)c2)cs1,test_scaffolds
CCCCC(=O)Nc1nc(-c2cccc(N)c2)cs1,test_scaffolds
CC(C)C(=O)Nc1nc(-c2cccc(N)c2)cs1,test_scaffolds
CC(C)(C)C(=O)Nc1nc(-c2cccc(N)c2)cs1,test_scaffolds
CCC(CC)C(=O)Nc1nc(-c2cccc(N)c2)cs1,test_scaffolds
CC(C)CC(=O)Nc1nc(-c2cccc(N)c2)cs1,test_scaffolds
COCC(=O)Nc1nc(-c2cccc(N)c2)cs1,test_scaffolds
CCCCS(=O)(=O)Nc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
Nc1ccc(Cl)c(NC(=O)C2CCCCC2)c1,test_scaffolds
COc1cc(N)c(NC(=O)C2CCCCC2)cc1OC,test_scaffolds
COc1cc(Nc2c(C)c(C)nc3ncnn23)cc(OC)c1OC,test_scaffolds
COc1ccc(Nc2c(C)c(C)nc3ncnn23)cc1,test_scaffolds
Nc1ccccc1NC(=O)CCOc1ccccc1,test_scaffolds
Nc1cc(NC(=O)CCOc2ccccc2)ccc1Cl,test_scaffolds
Nc1cccc(NC(=O)CCOc2ccccc2)c1,test_scaffolds
Nc1ccc(Cl)c(NC(=O)CCOc2ccccc2)c1,test_scaffolds
COc1cc(N)c(NC(=O)CCOc2ccccc2)cc1OC,test_scaffolds
CCc1ccc(NC(=O)CCOc2ccccc2)cc1N,test_scaffolds
Cc1cc(N)ccc1NC(=O)CCOc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)CCOc2ccccc2)c(N)c1,test_scaffolds
COc1ccc(NC(=O)CCOc2ccccc2)cc1N,test_scaffolds
Nc1ccc(NC(=O)CCOc2ccccc2)c(Cl)c1,test_scaffolds
Cc1ccc(N)cc1NC(=O)CCOc1ccccc1,test_scaffolds
COc1ccc(NC(=O)CCOc2ccccc2)c(N)c1,test_scaffolds
Cc1cc(=O)n(C)c(=O)n1CCCN1CCOCC1,test_scaffolds
Cc1cc(NC(=O)C2CCCO2)c(NC(=O)C2CCCO2)cc1C,test_scaffolds
Cc1nc2sc(C(=O)OC3CCCCC3)c(C)c2c(=O)[nH]1,test_scaffolds
CC(=O)c1ccc(OCC(O)CN2CCOCC2)cc1,test_scaffolds
CCn1cc(NCc2ccc3c(c2)OCO3)c(C)n1,test_scaffolds
CCCn1nccc1CNc1ccc(F)cc1F,test_scaffolds
CCCn1nccc1CNc1ccc(F)c(F)c1,test_scaffolds
CCCn1nccc1CNc1cc(F)ccc1F,test_scaffolds
CCCn1nccc1CNc1cc(C)ccc1OC,test_scaffolds
CCCn1nccc1CNc1cc(OC)cc(OC)c1,test_scaffolds
CCCn1nccc1CNc1cc(OC)ccc1OC,test_scaffolds
Cn1nc(C(F)(F)F)cc1CNc1ccccc1,test_scaffolds
Cc1ccccc1NCc1cc(C(F)(F)F)nn1C,test_scaffolds
Cc1cccc(NCc2cc(C(F)(F)F)nn2C)c1,test_scaffolds
Cc1ccc(NCc2cc(C(F)(F)F)nn2C)cc1,test_scaffolds
Cn1nc(C(F)(F)F)cc1CNc1ccccc1F,test_scaffolds
Cn1nc(C(F)(F)F)cc1CNc1cccc(F)c1,test_scaffolds
Cn1nc(C(F)(F)F)cc1CNc1ccc(F)cc1,test_scaffolds
COc1ccccc1NCc1cc(C(F)(F)F)nn1C,test_scaffolds
COc1cccc(NCc2cc(C(F)(F)F)nn2C)c1,test_scaffolds
Cn1nc(C(F)(F)F)cc1CNc1ccc(F)cc1F,test_scaffolds
Cn1nc(C(F)(F)F)cc1CNc1ccc(F)c(F)c1,test_scaffolds
Cn1nc(C(F)(F)F)cc1CNc1cc(F)ccc1F,test_scaffolds
COc1ccc(C)cc1NCc1cc(C(F)(F)F)nn1C,test_scaffolds
COc1cc(NCc2cc(C(F)(F)F)nn2C)cc(OC)c1,test_scaffolds
COc1ccc(OC)c(NCc2cc(C(F)(F)F)nn2C)c1,test_scaffolds
CCn1nc(C(F)(F)F)cc1CNc1ccccc1,test_scaffolds
CCn1nc(C(F)(F)F)cc1CNc1ccccc1OC,test_scaffolds
CCn1nc(C(F)(F)F)cc1CNc1cccc(OC)c1,test_scaffolds
CCn1nc(C(F)(F)F)cc1CNc1cc(OC)cc(OC)c1,test_scaffolds
CCn1nc(C(F)(F)F)cc1CNc1cc(OC)ccc1OC,test_scaffolds
Cc1ccccc1NCc1cc(C(F)(F)F)n[nH]1,test_scaffolds
Cc1cccc(NCc2cc(C(F)(F)F)n[nH]2)c1,test_scaffolds
Cc1ccc(NCc2cc(C(F)(F)F)n[nH]2)cc1,test_scaffolds
Fc1ccccc1NCc1cc(C(F)(F)F)n[nH]1,test_scaffolds
Fc1cccc(NCc2cc(C(F)(F)F)n[nH]2)c1,test_scaffolds
Fc1ccc(NCc2cc(C(F)(F)F)n[nH]2)cc1,test_scaffolds
COc1ccccc1NCc1cc(C(F)(F)F)n[nH]1,test_scaffolds
COc1cccc(NCc2cc(C(F)(F)F)n[nH]2)c1,test_scaffolds
Cc1ccc(NCc2cc(C(F)(F)F)n[nH]2)cc1F,test_scaffolds
Cc1ccc(NCc2cc(C(F)(F)F)n[nH]2)c(F)c1,test_scaffolds
Fc1ccc(NCc2cc(C(F)(F)F)n[nH]2)c(F)c1,test_scaffolds
Fc1ccc(NCc2cc(C(F)(F)F)n[nH]2)cc1F,test_scaffolds
Fc1ccc(F)c(NCc2cc(C(F)(F)F)n[nH]2)c1,test_scaffolds
COc1ccc(C)cc1NCc1cc(C(F)(F)F)n[nH]1,test_scaffolds
COc1cc(NCc2cc(C(F)(F)F)n[nH]2)cc(OC)c1,test_scaffolds
COc1ccc(OC)c(NCc2cc(C(F)(F)F)n[nH]2)c1,test_scaffolds
CCCCn1nc(NCc2cn(C)nc2C)cc1C,test_scaffolds
CCCCn1nc(NCc2cnn(C)c2C)cc1C,test_scaffolds
CCCCn1nc(NCc2cnn(CC)c2)cc1C,test_scaffolds
CCCCn1nc(NCc2cn(CC)nc2C)cc1C,test_scaffolds
CCCCn1nc(NCc2cnn(CC)c2C)cc1C,test_scaffolds
CC(C)Cn1cnc2c(=O)[nH]c(N3CCOCC3)nc(=O)c21,test_scaffolds
Nc1ccccc1-n1nc(C(F)F)c2c1CCCC2,test_scaffolds
O=C1CCCCCN1Cc1nc(C2CCCC2)no1,test_scaffolds
Nc1cc(C(F)(F)F)ccc1-n1cnc2ccccc21,test_scaffolds
Nc1cc(F)ccc1-n1nc(C(F)F)c2c1CCCC2,test_scaffolds
Nc1ccc(-n2nc(C(F)F)c3c2CCCC3)c(F)c1,test_scaffolds
CN(Cc1nc2ccc(F)cc2[nH]1)Cc1nc(C2CC2)no1,test_scaffolds
Cc1cc(C(=O)N2CCN(CC=Cc3ccccc3)CC2)cs1,test_scaffolds
Cc1cc(C)n(C(=O)CSc2cc(Cl)c(Cl)cn2)n1,test_scaffolds
Cc1cc(C)nc(Sc2cc3cc(Cl)ccc3[nH]c2=O)n1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)no1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)no1,test_scaffolds
Cc1cc(NC(=O)CSc2cccc3cccnc23)no1,test_scaffolds
O=C(NCCCN1CCOCC1)c1cc(Br)ccc1O,test_scaffolds
COc1ccc(C)cc1NC(=O)c1noc2c1CC(C)CC2,test_scaffolds
COc1ccc(C)cc1NC(=O)c1noc2c1CCCC2,test_scaffolds
CCc1nc(N)c(C#N)c(-c2ccc(OC)c(OC)c2OC)c1C,test_scaffolds
COC(=O)C(C)NC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCOC(=O)CSc1nnnn1C1CCCC1,test_scaffolds
CC(Nc1ccccc1Cl)C(=O)NCc1ccco1,test_scaffolds
Cc1ccc(C)c(NC(C)C(=O)NCc2ccco2)c1,test_scaffolds
Cc1cccc(NC(C)C(=O)NCc2ccco2)c1,test_scaffolds
Cc1ccccc1NC(C)C(=O)NCc1ccco1,test_scaffolds
COc1cccc(NC(C)C(=O)NCc2ccco2)c1,test_scaffolds
COc1ccccc1NC(C)C(=O)NCc1ccco1,test_scaffolds
Cc1cccc(NC(C)C(=O)NCc2ccco2)c1C,test_scaffolds
Cc1ccc(NC(C)C(=O)NCc2ccco2)c(C)c1,test_scaffolds
Cc1ccc(NC(C)C(=O)NCc2ccco2)cc1C,test_scaffolds
CC(Nc1ccc(F)cc1)C(=O)NCc1ccco1,test_scaffolds
Cc1ccc(NC(C)C(=O)NCc2ccco2)cc1,test_scaffolds
CC(Nc1cccc(Cl)c1)C(=O)NCc1ccco1,test_scaffolds
CC(Nc1cccc(F)c1)C(=O)NCc1ccco1,test_scaffolds
CC(Nc1ccc(Cl)cc1)C(=O)NCc1ccco1,test_scaffolds
CC(Nc1ccccc1F)C(=O)NCc1ccco1,test_scaffolds
Cc1cc(C)cc(NC(C)C(=O)NCc2ccco2)c1,test_scaffolds
CCc1ccc(NC(C)C(=O)NCc2ccco2)cc1,test_scaffolds
COC(=O)CCSc1nnnn1C1CCCC1,test_scaffolds
CN1CCN(C(=O)c2ccc(-n3cccn3)nc2)CC1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)c2ccccc2C)c(N(C)C)n1,test_scaffolds
COc1nc(N)c(S(=O)(=O)c2ccccc2)cc1C#N,test_scaffolds
COc1nc(N)c(S(=O)(=O)c2ccc(C)cc2)cc1C#N,test_scaffolds
COc1nc(N)c(S(=O)(=O)c2ccc(Cl)cc2)cc1C#N,test_scaffolds
COc1nc(N)c(S(=O)(=O)c2ccc(F)cc2)cc1C#N,test_scaffolds
COc1nc(N)c(S(=O)(=O)c2ccccc2C)cc1C#N,test_scaffolds
CNc1nc(C)cc(C)c1S(=O)(=O)c1ccccc1C,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc3[nH]ncc3c2)cc1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)C3CCCO3)CC2)cc1,test_scaffolds
Cc1ccc(CNC(=O)c2noc3c2CCCCC3)cc1,test_scaffolds
Cc1ccc(NC(=O)c2noc3c2CC(C)CC3)cc1,test_scaffolds
Cc1ccc(OC(C)(C)C(=O)N2CCC3(CC2)OCCO3)cc1,test_scaffolds
O=c1nc(-c2ccccn2)[nH]c2scc(-c3ccco3)c12,test_scaffolds
CC(=O)Nc1ccc(N2CC(C(=O)Nc3ncccn3)CC2=O)cc1,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2ccccc2F)CC1=O,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2cccc(F)c2)CC1=O,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2ccc(F)cc2F)CC1=O,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2ccccc2C#N)CC1=O,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2ccc(C#N)cc2)CC1=O,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ncccn3)CC2=O)c1,test_scaffolds
CCN(C(=O)C1CC(=O)N(c2cccc(C)c2)C1)c1ccccc1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ccc(F)c(Cl)c3)CC2=O)c1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ccccc3C#N)CC2=O)c1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ccc(C#N)cc3)CC2=O)c1,test_scaffolds
Cc1cccc(N2CC(C(=O)NCc3ccncc3)CC2=O)c1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3c(C)cc(C)cc3C)CC2=O)c1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3cc(F)cc(F)c3)CC2=O)c1,test_scaffolds
Cc1cc(C)cc(N2CC(C(=O)Nc3cccc(F)c3)CC2=O)c1,test_scaffolds
Cc1cc(C)cc(N2CC(C(=O)Nc3ccc(F)cc3F)CC2=O)c1,test_scaffolds
Cc1cc(C)cc(N2CC(C(=O)Nc3ccccc3C#N)CC2=O)c1,test_scaffolds
CN(C)c1ccc(NC(=O)Cc2cccs2)cn1,test_scaffolds
O=C(Cc1cccs1)Nc1ccc(N2CCCC2)nc1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2)nc1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc(N3CCCCC3)nc2)cc1,test_scaffolds
Cc1cc(C)cc(N2CC(C(=O)Nc3cc(F)cc(F)c3)CC2=O)c1,test_scaffolds
O=C(CCOc1ccccc1)Nc1ccc(N2CCOCC2)nc1,test_scaffolds
CN1CCN(C(=O)CC2Oc3ccccc3NC2=O)CC1,test_scaffolds
CCCN1CCN(C(=O)CC2Oc3ccccc3NC2=O)CC1,test_scaffolds
CCN1CCN(C(=O)CC2Oc3ccccc3NC2=O)CC1,test_scaffolds
O=C(Nc1ccc(NCCCO)nc1)c1cccs1,test_scaffolds
O=C(Cc1cccs1)Nc1ccc(NCCCO)nc1,test_scaffolds
CC(O)CNc1ccc(NC(=O)c2cccs2)cn1,test_scaffolds
CC(O)CNc1ccc(NC(=O)Cc2cccs2)cn1,test_scaffolds
CC(C)(CO)Nc1ccc(NC(=O)c2cccs2)cn1,test_scaffolds
CC(C)(CO)Nc1ccc(NC(=O)Cc2cccs2)cn1,test_scaffolds
CCC(CO)Nc1ccc(NC(=O)c2cccs2)cn1,test_scaffolds
CCC(CO)Nc1ccc(NC(=O)Cc2cccs2)cn1,test_scaffolds
O=C(Nc1ccc(NCCO)nc1)c1cccs1,test_scaffolds
O=C(Cc1cccs1)Nc1ccc(NCCO)nc1,test_scaffolds
COc1ccc(Cc2nc3c(s2)CCCCN3)cc1,test_scaffolds
CSc1ncc(CO)c(NCc2cccnc2)n1,test_scaffolds
CN(C)C(=O)N1CCC(c2nc(-c3cccc4[nH]ccc34)no2)CC1,test_scaffolds
O=C(CN1CCOCC1)NCc1cc(-c2ccc(Cl)cc2)no1,test_scaffolds
O=C(CN1CCOCC1)Nc1c(Cl)cc(Cl)cc1Cl,test_scaffolds
CCc1noc(CNC(=O)c2c(C)nc3ncccn23)n1,test_scaffolds
Fc1cccc(NCCc2c[nH]c3ccccc23)n1,test_scaffolds
COC(=O)c1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
N#Cc1c(N)nc2c(c1N)C(c1ccccc1)CO2,test_scaffolds
COc1ccc(-c2cc(CNC(=O)CN3CCOCC3)on2)cc1,test_scaffolds
O=C(CN1CCOCC1)Nc1cccc(Br)c1,test_scaffolds
CN1CCN(C(=O)c2ccc(=O)n(Cc3ccc(Cl)cc3)c2)CC1,test_scaffolds
Nc1c(C(=O)NCc2ccccc2)cnn1-c1ccccn1,test_scaffolds
O=C1NCCN(C(=O)c2ccccc2)C1Cc1ccccc1,test_scaffolds
Nc1c(C(=O)NC2CCCCC2)cnn1-c1ccncc1,test_scaffolds
Cc1ccc(-n2ncc(C(=O)NC3CCCCC3)c2N)nn1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CCC(=O)N(C)C1CCOCC1,test_scaffolds
CCc1nc(N)c(C#N)c(-c2ccc(F)cc2)c1C,test_scaffolds
Cc1occc1C(=O)N1CCNC(=O)C1Cc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)c2cnc3sc(C)c(C)n3c2=O)cc1Cl,test_scaffolds
Cc1ccc(NC(=O)c2noc3c2CC(C)CC3)cc1F,test_scaffolds
Cc1ccc(NC(=O)c2noc3c2CCCC3)cc1F,test_scaffolds
Cc1nc(SCCOc2ccc(C(=O)O)cc2)[nH]c(=O)c1C,test_scaffolds
Nc1cccc(N2CCN(c3ncccn3)CC2)c1,test_scaffolds
COc1cc2c3c(c1OC)C(=O)CCC3N(C(C)=O)CC2,test_scaffolds
NCCN1CCc2ccc(S(=O)(=O)N3CCOCC3)cc2C1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1c(F)cccc1F,test_scaffolds
O=C(NCCN1CCOCC1)c1ccc(=O)n(Cc2ccccc2)c1,test_scaffolds
Cc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C,test_scaffolds
Cc1cc(C)c(S(=O)(=O)c2ccccc2)c(N(C)C)n1,test_scaffolds
c1ccc(CN2CCN(c3ncc(Cn4cccn4)s3)CC2)cc1,test_scaffolds
CN1CCN(C(=O)c2cc(Cl)c(=O)n(Cc3ccccc3)c2)CC1,test_scaffolds
N#Cc1c(-c2ccccc2)ccnc1N1CCOCC1,test_scaffolds
N#Cc1c(-c2ccc(Cl)cc2)ccnc1N1CCOCC1,test_scaffolds
Cc1cccc(Sc2nccc(N(C)C)c2C#N)c1,test_scaffolds
CNc1nc(C)cc(C)c1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CNc1nc(C)cc(C)c1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
CNc1nccc(-c2cccc(C(F)(F)F)c2)c1C#N,test_scaffolds
N#Cc1c(-c2ccc(F)cc2)ccnc1N1CCOCC1,test_scaffolds
N#Cc1ccc(OCC(O)CN2CCOCC2)cc1,test_scaffolds
CN1CCc2nc(SCC(=O)NC(C)(C)C)c(C#N)cc2C1,test_scaffolds
Cc1ccc(=NS(=O)(=O)N2CCCCC2)[nH]c1,test_scaffolds
Cc1ccc2[nH]c(SCC(=O)NCc3cccnc3)nc2c1,test_scaffolds
Cc1cccc(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
Cc1cccc(CC(=O)NCCN2CCOCC2)c1,test_scaffolds
Cc1cccc(CC(=O)Nc2ccc3[nH]ncc3c2)c1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)C3CCCO3)CC2)c1,test_scaffolds
Cn1ncc(Cl)c1C(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
Cn1nccc1C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)c2c(Cl)cnn2C)CC1,test_scaffolds
Cn1nccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
COc1cccc(CN2CCN(C(=O)c3c(Cl)cnn3C)CC2)c1,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)c2ccnn2C)CC1,test_scaffolds
Cn1nccc1C(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
CCC(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1,test_scaffolds
CC(C)CC(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1,test_scaffolds
COc1cc2c(cc1O)CCN(C(=O)CN1CCOCC1)C2C,test_scaffolds
Cc1cc2c(C)c(CN3CCOCC3)c(=O)oc2c2c1CNCC2,test_scaffolds
Cc1sc(-n2cccc2)nc1C(=O)NCCN1CCOCC1,test_scaffolds
CCOC(=O)CCC(C#N)(c1cccs1)N1CCOCC1,test_scaffolds
CC1CN(CC(=O)N(C)c2ccc(F)cc2F)CC(C)O1,test_scaffolds
Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)N1CCN(C)CC1,test_scaffolds
O=C(Cn1c2ccccc2c2cn[nH]c(=O)c21)NCC1CCCO1,test_scaffolds
CC(C(=O)NCc1ccccc1)n1c2ccccc2c2cn[nH]c(=O)c21,test_scaffolds
COC(=O)CSc1nc(=O)cc(N)n1-c1cccc(C)c1,test_scaffolds
Cc1cccc(-n2c3c(c(=O)[nH]c2=O)CN(C2CCCCC2)CN3)c1,test_scaffolds
Cc1ccccc1CC(=O)NCCN1CCOCC1,test_scaffolds
Cc1ccccc1CC(=O)Nc1ccc2[nH]ncc2c1,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
Cc1oc(C(C)C)cc1C(=O)NCc1cc(-c2cccnc2)no1,test_scaffolds
Cc1ccccc1NC(=O)c1noc2c1CC(C)CC2,test_scaffolds
CC(=O)c1ccccc1OCC(O)CN1CCOCC1,test_scaffolds
Fc1c(CN2CCOCC2)cccc1CN1CCOCC1,test_scaffolds
O=C(CCN1CCOCC1)c1ccc2ccccc2c1,test_scaffolds
CCOc1nc(N)c(C#N)c(-c2ccc(C(F)(F)F)cc2)c1C#N,test_scaffolds
COc1nc(N)c(C#N)c(-c2cccc(C(F)(F)F)c2)c1C#N,test_scaffolds
c1nc(NCCCN2CCOCC2)c2sccc2n1,test_scaffolds
c1csc(-c2noc(CNC3Cc4ccccc4C3)n2)c1,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(C(F)(F)F)cc1Cl,test_scaffolds
C=CCn1c(C)nnc1Sc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,test_scaffolds
C=CCn1c(C)nnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C,test_scaffolds
C=CCn1c(CC)nnc1Sc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,test_scaffolds
C=CCn1c(COC)nnc1SC1CCCCC1,test_scaffolds
O=C(NCC(O)c1ccccc1)c1ccc(Cl)cc1-n1cnnn1,test_scaffolds
O=C(NCc1ccncc1)c1ccc2nc(C(F)(F)F)sc2c1,test_scaffolds
Cc1ccc2nc(C(=O)Nc3ccccc3C(=O)N3CCCC3)cn2c1,test_scaffolds
COCc1nnc(SC2CCCC2)n1-c1ccccc1,test_scaffolds
O=C(c1ccc(Cl)cc1-n1cnnn1)N1CCC2(CC1)OCCO2,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C(C)N2Cc3ccccc3C2=O)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)C(C)N2Cc3ccccc3C2=O)c1,test_scaffolds
Cc1ccc(NC(=O)c2cccc(-n3cnnn3)c2)nc1,test_scaffolds
Cc1ccc(NC(=O)c2cc(-n3cnnn3)ccc2Cl)nc1,test_scaffolds
CC1CCCCC1NC(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
Cn1c(=O)[nH]c2nc(NCC(O)c3ccccc3)n(C)c2c1=O,test_scaffolds
O=C(CN1CCOCC1)Nc1cc(Cl)c(Cl)cc1Cl,test_scaffolds
O=C(NCCCN1CCOCC1)c1cc(Cl)cc(Cl)c1,test_scaffolds
O=C(Cc1c(Cl)cccc1Cl)NCCN1CCOCC1,test_scaffolds
O=C(C1CCCO1)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2c(Cl)cccc2Cl)CC1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
O=C(NCCCN1CCOCC1)c1c(F)cccc1F,test_scaffolds
N#Cc1cnc2c(Br)cc(F)cc2c1Cl,test_scaffolds
CC(NS(=O)(=O)c1ccc2c(c1)CCN2)c1ccccc1,test_scaffolds
O=S(=O)(NCCN1CCOCC1)c1ccc2c(c1)CCN2,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(F)c(Cl)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)CN1CCOCC1,test_scaffolds
CCC(C)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(Br)cc1Cl,test_scaffolds
O=C(C1CCCO1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
O=C(NCCCN1CCOCC1)c1cc(Cl)ccc1Cl,test_scaffolds
O=C(Cc1ccc(Cl)cc1Cl)NCCN1CCOCC1,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(Cl)cc1Cl,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(Cl)cc1F,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(F)cc1Cl,test_scaffolds
O=C(C1CCCO1)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
O=C(c1ccncc1)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
O=C(Nc1ccc(F)cc1Cl)c1noc2c1CCCC2,test_scaffolds
Nc1nc2ccccc2cc1C(=O)Nc1ccccc1,test_scaffolds
O=C(CCn1cccc1)Nc1ccc(F)cc1F,test_scaffolds
COc1cc(NC(=O)CCn2cccc2)cc(OC)c1OC,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CCn1cccc1,test_scaffolds
COc1ccc(OC)c(NC(=O)CCn2cccc2)c1,test_scaffolds
Cc1cc(C)c(NC(=O)CCn2cccc2)c(C)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)CCn2cccc2)cc1,test_scaffolds
OCc1cccc2c1ccn2Cc1ccc(F)cc1,test_scaffolds
O=C(NCCCN1CCOCC1)c1cccc(Br)c1,test_scaffolds
O=C(NCCCN1CCOCC1)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(C1CCCO1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(CCCC(=O)c2ccc(F)cc2)CC1,test_scaffolds
O=C(C1CCCO1)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
N#Cc1cccc(NC(=O)c2noc3c2CCCC3)c1,test_scaffolds
COC(=O)C(CC(C)C)NC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
N#CC1(C#N)C(c2ccco2)C(C(N)=O)N2C=Cc3ccccc3C21,test_scaffolds
CN(CCC#N)Cc1cc(=O)oc2ccc3ccccc3c12,test_scaffolds
CCc1nc(NCCN2CCOCC2)c2oc3ccccc3c2n1,test_scaffolds
Cc1ccccc1CC(=O)NCCCN1CCOCC1,test_scaffolds
CC(C)C(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1,test_scaffolds
NC(=O)Cc1ccc(OCC(O)CN2CCOCC2)cc1,test_scaffolds
CC(O)(COc1ccc(F)cc1)CN1CCOCC1,test_scaffolds
O=c1cc(CN2CCC(c3ccccc3)CC2)nc(C2CC2)[nH]1,test_scaffolds
CCNc1c(C(=O)OCC)cnc2c(F)ccc(C)c12,test_scaffolds
CCOC(=O)c1cnc2c(F)ccc(C)c2c1N(C)C,test_scaffolds
C=CCNc1c(C(=O)OCC)cnc2c(F)ccc(C)c12,test_scaffolds
CCOC(=O)c1cnc2c(F)ccc(C)c2c1NCCOC,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc2cn[nH]c2c1,test_scaffolds
CC(=O)OC(C(=O)NCCN1CCOCC1)c1c(F)cccc1F,test_scaffolds
CCOC(=O)Cn1c(C(C)N2CCOCC2)nc2ccccc2c1=O,test_scaffolds
Cc1nnc(NCC2CC2)c2c1nnn2Cc1ccccc1Cl,test_scaffolds
C=CCNc1nnc(C)c2nnn(Cc3ccccc3Cl)c12,test_scaffolds
C#CCNc1nnc(C)c2nnn(Cc3ccccc3Cl)c12,test_scaffolds
Cc1nnc(NC(C)C)c2c1nnn2Cc1ccccc1Cl,test_scaffolds
CC(NC(=O)Cc1ccc2c(c1)OCCO2)c1ccccc1,test_scaffolds
COc1ccc(OC)c(CC(=O)NC2CCCC2)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2ccccc2)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2ccccc2Cl)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2ccc(Cl)cc2)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)NC(C)c2ccccc2)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCCN2CCOCC2)c1,test_scaffolds
COc1ccccc1CC(=O)NCc1cccc(Br)c1,test_scaffolds
O=C(CCc1cccnc1)NC1COC2(CCCC2)C1,test_scaffolds
Cc1nnc(SCC(=O)NCc2cc3ccccc3s2)o1,test_scaffolds
COc1cccc(C2CCN(C(=O)Nc3nc(C)ns3)C2)c1OC,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(OC(C)C)cc2)cc1,test_scaffolds
CN(Cc1n[nH]c2c1CCCCC2)C(=O)CSc1nccn1C,test_scaffolds
Cc1nnc(SCC(=O)N2CCCC(N3CCOCC3)C2)s1,test_scaffolds
Cc1ccc(CCCNC(=O)c2cc(CN3CCOCC3)on2)cc1,test_scaffolds
CCn1cnnc1CCNC(=O)c1ccc2oc(C)cc2c1,test_scaffolds
c1ccc(Cn2ccc(-c3cccc(-c4nccs4)c3)n2)nc1,test_scaffolds
O=C(Nc1ccc(-n2cccn2)cc1)c1n[nH]c2ccccc12,test_scaffolds
CCc1noc(-c2cccc(NCc3cccnc3)c2C)n1,test_scaffolds
c1ccc(CC2CN(Cc3cccn3-c3ccccn3)CCO2)cc1,test_scaffolds
Cc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)N(C)C)C1,test_scaffolds
CCC(Oc1cccc(C)c1C)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CNS(=O)(=O)CCNc1ncc(OC)c(-c2ccnn2C)n1,test_scaffolds
Cc1ccc(C(=O)N2CCNC(=O)C2Cc2ccccc2)cc1F,test_scaffolds
Cn1nccc1C(=O)NCCc1nc2cc(Cl)ccc2[nH]1,test_scaffolds
CNC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1,test_scaffolds
O=C(Nc1ccccc1)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
NS(=O)(=O)c1ccc(CCNCc2ccncc2)cc1,test_scaffolds
O=C(C1CCCO1)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
O=C(C1CCCO1)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
OCc1ccc2ccn(Cc3ccc(F)cc3)c2c1,test_scaffolds
OCc1ccc2c(ccn2Cc2ccc(F)cc2)c1,test_scaffolds
CCC(Oc1cccc(C)c1)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
COc1nc(N)c(C#N)c(-c2ccc(N(C)CCC#N)cc2)c1C#N,test_scaffolds
O=C(CN1CCOCC1)Nc1c(F)cccc1F,test_scaffolds
Cc1cccc(C)c1OCC(O)CN1CCOCC1,test_scaffolds
CC(=O)c1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
NC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
COC1(OC)N=C(N)C2(C#N)CC(C)=CCC12C#N,test_scaffolds
N#CCSc1nc(N)cc(-c2ccc(Br)cc2)c1C#N,test_scaffolds
Cc1nc(NCCN2CCOCC2)c2oc3ccccc3c2n1,test_scaffolds
CCOC(=O)c1sc2nc(N)c(C#N)c(CC)c2c1N,test_scaffolds
Cc1ccc2c(cnn2C(=O)CCC(=O)N2CCN(C)CC2)c1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1,test_scaffolds
CCCNC1=NS(=O)(=O)C(c2ccc(C)cc2)=C1C,test_scaffolds
CC(=O)NC1CCC2(C)CCC3C(C)C(=O)OC3C2C1C,test_scaffolds
CC1C(=O)OC2C1CCC1(C)CCC(NC(=O)CC(C)(C)C)C(C)C21,test_scaffolds
COCC(=O)NC1CCC2(C)CCC3C(C)C(=O)OC3C2C1C,test_scaffolds
COCCC(=O)NC1CCC2(C)CCC3C(C)C(=O)OC3C2C1C,test_scaffolds
Cc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2cccn12,test_scaffolds
CCc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2cccn12,test_scaffolds
CCc1nn(CC(=O)N2CCN(CC)CC2)c(=O)c2cccn12,test_scaffolds
CCN1CCN(C(=O)C(C)n2ncn3cccc3c2=O)CC1,test_scaffolds
CCNC(=O)NC1CCC2(C)CCC3C(C)C(=O)OC3C2C1C,test_scaffolds
Cc1cccc(=NS(=O)(=O)c2cc(Br)cnc2N)[nH]1,test_scaffolds
Nc1ncc(Br)cc1S(=O)(=O)NCc1ccco1,test_scaffolds
CN(C)c1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1,test_scaffolds
N#Cc1c(N)nc2c(c1-c1ccc(O)cc1)CCCCC2,test_scaffolds
c1cc2c(c3c1CC1c4cc5c(cc4CCN1C3)OCO5)OCO2,test_scaffolds
Fc1ccccc1CCc1nc(-c2cnccn2)no1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
O=C(Cc1cccs1)N1CCN(CCc2ccccc2)CC1,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)c(OC)c1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1noc2c1CCCC2,test_scaffolds
OCCN1CCN(c2nc3sc4c(c3c3ncnn23)CCC4)CC1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1,test_scaffolds
O=C(COCc1cc(-c2cccs2)on1)NCc1cccs1,test_scaffolds
N#Cc1c(-c2ccco2)cc(-c2ccccn2)nc1N,test_scaffolds
Cc1cccn2cc(C(=O)N(CCO)Cc3nccs3)nc12,test_scaffolds
COC(=O)c1ccc(Cl)c(NC(=O)CN2CCOCC2)c1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
CC(NC(=O)c1cccc(CN2CCOCC2)c1)c1ccccc1,test_scaffolds
CC(=O)Nc1nnc(S(=O)(=O)N2CCc3ccccc32)s1,test_scaffolds
CCc1nnc2sc(NC(=O)COc3ccccc3)nn12,test_scaffolds
CCCCc1nnc2sc(NC(=O)COc3ccc(C)cc3)nn12,test_scaffolds
CCc1nnc2sc(NC(=O)COc3ccc(C)c(C)c3)nn12,test_scaffolds
COc1cccc(CNC(=O)c2cc(-c3ccc(F)cc3)[nH]c2C)c1,test_scaffolds
Cc1[nH]c(-c2ccc(F)cc2)cc1C(=O)NCc1ccccc1,test_scaffolds
CC1CCN(C(=O)Cc2noc3ccccc23)CC1,test_scaffolds
Cc1ccc(CNC(=O)Cn2ccn(-c3ccccc3)c(=O)c2=O)cc1,test_scaffolds
O=C(Cn1ccn(-c2ccccc2)c(=O)c1=O)Nc1ccc(F)cc1,test_scaffolds
O=C(Cn1ccn(-c2ccccc2)c(=O)c1=O)Nc1ccccc1F,test_scaffolds
Cc1cc(C)cc(NC(=O)Cn2ccn(-c3ccccc3)c(=O)c2=O)c1,test_scaffolds
O=C(Cn1ccn(-c2ccc(F)cc2)c(=O)c1=O)Nc1ccccc1,test_scaffolds
O=C(NCc1ccccn1)c1cccc(CN2CCOCC2)c1,test_scaffolds
Cc1cc2c(cc1S(=O)(=O)NCC1CCCO1)OCC(=O)N2,test_scaffolds
Cc1ccc(CC(=O)Nc2ccccc2C(=O)N2CCCCC2)cc1,test_scaffolds
c1nc2nc3c(c(NCc4ccc5c(c4)OCO5)n2n1)CCCC3,test_scaffolds
N#CCCN(CCC#N)C(=O)CSc1cccc2cccnc12,test_scaffolds
N#Cc1ccccc1NC(=O)c1noc2c1CCCC2,test_scaffolds
NC(=O)c1ccccc1NC(=O)c1noc2c1CCCC2,test_scaffolds
CCC(C)C(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=C(C1CCCO1)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
O=C(C1CCCO1)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
OCc1ccc2ccn(Cc3ccccc3F)c2c1,test_scaffolds
OCc1ccc2c(ccn2Cc2ccccc2F)c1,test_scaffolds
COc1cccc(OC(C)C(=O)N2CCCC(C)C2)c1,test_scaffolds
OCc1cccc2c1ccn2Cc1ccccc1F,test_scaffolds
O=C(Cc1ccc(Cl)cc1)Nc1ccc2[nH]ncc2c1,test_scaffolds
O=C(NCc1csc(-c2ccccc2)n1)C1CCC1,test_scaffolds
N#CC1(c2ccc(NC(=O)c3ccco3)cc2)CCCC1,test_scaffolds
O=C(Cc1ccccc1Cl)Nc1ccc2[nH]ncc2c1,test_scaffolds
Cc1ccc2[nH]cc(C(=O)CN3CCOCC3)c2c1,test_scaffolds
CC(C(=O)c1c[nH]c2ccccc12)N1CCOCC1,test_scaffolds
N#Cc1c(N)nc2c(c1-c1ccccc1F)CCCC2,test_scaffolds
Cn1nccc1C(=O)NCc1csc(-c2ccccc2)n1,test_scaffolds
CCC(NC(=O)Cc1ccccc1OC)c1ccc(C)cc1,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccccc2C)cc1OC,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccc(C)cc2)cc1OC,test_scaffolds
COc1ccc(-c2c(C)c(C)nc(N)c2C#N)c(OC)c1OC,test_scaffolds
CC=Cc1ccc2n(c1=O)CC1CC2CN(Cc2cccc(C#N)c2)C1,test_scaffolds
CC=Cc1ccc(=O)n2c1C1CC(CN(Cc3cccc(C#N)c3)C1)C2,test_scaffolds
CN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1,test_scaffolds
CCc1c(C)nc(N)c(C#N)c1-c1cc(OC)c(OC)c(OC)c1,test_scaffolds
CC(C)NC(=O)NC1CC2C(=O)N3CCNCC3C(=O)N2C1,test_scaffolds
COCC(=O)NC1CC2C(=O)N3CCNCC3C(=O)N2C1,test_scaffolds
COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCOCC2)c1,test_scaffolds
O=C(Nc1ccccc1Cl)c1noc2c1CCCC2,test_scaffolds
O=C(Nc1ccccc1F)c1noc2c1CCCC2,test_scaffolds
O=c1[nH]c(=O)n(-c2ccccc2F)c2c1CN(C1CCCCC1)CN2,test_scaffolds
COCCCNc1c(-c2ccc(C)cc2)c(=O)c1=O,test_scaffolds
O=C(NC1CCCC1)C(Sc1cn[nH]n1)c1ccccc1,test_scaffolds
COCCNc1c(-c2ccc(C)c(C)c2)c(=O)c1=O,test_scaffolds
O=C(NCc1cccnc1)C(Cc1ccccc1)c1ccccc1,test_scaffolds
CC(C)NC(=O)C1CCCN(S(=O)(=O)N2CCOCC2)C1,test_scaffolds
COCCNC(=O)C1CCCN(S(=O)(=O)N2CCOCC2)C1,test_scaffolds
COCCCNC(=O)C1CCCN(S(=O)(=O)N2CCOCC2)C1,test_scaffolds
CCNC(=O)C1CCCN(S(=O)(=O)N2CCOCC2)C1,test_scaffolds
Cc1cc(Cc2nc(-c3cccc4[nH]ccc34)no2)on1,test_scaffolds
O=C(CCn1c(=O)c2cccn2c2cccnc21)N1CCCCCC1,test_scaffolds
CC1CCC(S(=O)(=O)N2CCC(=O)CC2)CC1,test_scaffolds
CC(Sc1ccc(Cl)cc1)C(=O)NCCN1CCOCC1,test_scaffolds
CC(Sc1ccccc1)C(=O)NCCN1CCOCC1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCC1(CO)CCC1,test_scaffolds
CCCC(C)c1nnc(NC(=O)NCCc2n[nH]c(=O)[nH]2)s1,test_scaffolds
Clc1ccccc1Cc1noc(CN2CCOCC2)n1,test_scaffolds
Fc1cccc(Cc2noc(CN3CCOCC3)n2)c1,test_scaffolds
Cn1ncc(N2CCN(C(=O)c3ccc4cc[nH]c4c3)CC2)cc1=O,test_scaffolds
O=C1NCCN(C(=O)c2ccc(F)cc2F)C1Cc1ccccc1,test_scaffolds
CCCCNC(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
COC(=O)c1cc(C)nc2c1c(C)nn2-c1cccc(F)c1,test_scaffolds
CCc1ccc(-n2nc(C)c3c(C(=O)OC)cc(C)nc32)cc1,test_scaffolds
Cc1ccc2oc(=O)n(CCC(=O)N3CCN(C)C(=O)C3)c2c1,test_scaffolds
O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCCC1,test_scaffolds
O=C(c1cncc(-c2cccc(-c3cc[nH]n3)c2)n1)N1CCCC1,test_scaffolds
Cc1nnc(CN(C)Cc2nc(-c3ccc(F)cc3)oc2C)o1,test_scaffolds
O=C1NCCN(C(=O)c2ccc(Cl)c(F)c2)C1Cc1ccccc1,test_scaffolds
O=C(C1CCC1)N1CCN(CCc2ccccc2)CC1,test_scaffolds
O=C(C1CCCO1)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=C(NCc1ccccc1)c1cc(-c2ccncc2)on1,test_scaffolds
N#Cc1cc(C#N)c(SCC(=O)OCc2ccccc2)nc1N,test_scaffolds
CN1CCc2nc(SCC(=O)C(C)(C)C)c(C#N)cc2C1,test_scaffolds
Nn1c(SCCOc2ccccc2)nnc1-c1ccccc1O,test_scaffolds
O=C(CSc1ccccc1)NCCN1CCOCC1,test_scaffolds
O=c1[nH]c2ccccc2c(-c2ccccc2)c1SCCO,test_scaffolds
O=c1[nH]cnc2c1nc(SCc1ccncc1)n2-c1ccccc1,test_scaffolds
COc1ccc(C2CC(=O)N=C(N)N2)c(OC)c1OC,test_scaffolds
COc1cccc(NC(=O)C(C(C)C)N2Cc3ccccc3C2=O)c1,test_scaffolds
CC(C)C(C(=O)Nc1ccccc1F)N1Cc2ccccc2C1=O,test_scaffolds
CC(C)C(C(=O)Nc1cccc(F)c1)N1Cc2ccccc2C1=O,test_scaffolds
CC(C)C(C(=O)Nc1ccc(F)cc1)N1Cc2ccccc2C1=O,test_scaffolds
CC(C)CC(C(=O)Nc1ccccc1)N1Cc2ccccc2C1=O,test_scaffolds
O=C(CN1Cc2ccccc2C1=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
O=C(CN1Cc2ccccc2C1=O)Nc1ccc2c(c1)OCO2,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CN2Cc3ccccc3C2=O)cc1,test_scaffolds
CC(C(=O)Nc1cccc(C(F)(F)F)c1)N1Cc2ccccc2C1=O,test_scaffolds
COc1cccc(NC(=O)C(C)N2Cc3ccccc3C2=O)c1,test_scaffolds
COc1ccc(NC(=O)C(C)N2Cc3ccccc3C2=O)cc1,test_scaffolds
CC(C(=O)Nc1ccccc1C(N)=O)N1Cc2ccccc2C1=O,test_scaffolds
COc1cc(NC(=O)C(C)N2Cc3ccccc3C2=O)cc(OC)c1,test_scaffolds
CCOc1ccc(NC(=O)C(C)N2Cc3ccccc3C2=O)cc1,test_scaffolds
Cc1ccc(C)c(NC(=O)C(C)N2Cc3ccccc3C2=O)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)N2Cc3ccccc3C2=O)c(C)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)C(C)N2Cc3ccccc3C2=O)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)C(C)N2Cc3ccccc3C2=O)c1,test_scaffolds
CSc1cccc(NC(=O)C(C)N2Cc3ccccc3C2=O)c1,test_scaffolds
CCOc1ccccc1NC(=O)C(C)N1Cc2ccccc2C1=O,test_scaffolds
COc1ccc(NC(=O)C(C)N2Cc3ccccc3C2=O)cc1Cl,test_scaffolds
CC(C(=O)Nc1ccccc1)N1Cc2ccccc2C1=O,test_scaffolds
CC(=O)c1ccc(NC(=O)C(C)N2Cc3ccccc3C2=O)cc1,test_scaffolds
CC(C(=O)Nc1cc(Cl)ccc1Cl)N1Cc2ccccc2C1=O,test_scaffolds
Cc1ccccc1NC(=O)C(C)N1Cc2ccccc2C1=O,test_scaffolds
COc1ccccc1NC(=O)C(C)N1Cc2ccccc2C1=O,test_scaffolds
CC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCN(C)CC1,test_scaffolds
O=C(CN1C(=O)CCCc2ccccc21)NC1CCCC1,test_scaffolds
CC(C)CCNC(=O)C1CCCN(S(=O)(=O)N2CCOCC2)C1,test_scaffolds
CC(C)N1CNc2c(c(=O)[nH]c(=O)n2CCc2ccccc2)C1,test_scaffolds
NC1=NC(c2ccc(F)cc2)n2c(nc(=O)c3ccccc32)N1,test_scaffolds
O=C(Nc1ccc2ccccc2c1)Sc1nc[nH]n1,test_scaffolds
CC(C)NC(=O)c1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
O=C(Cn1ccnn1)CC12CC3CC(CC(C3)C1)C2,test_scaffolds
O=C(Nc1ccc(F)c(Cl)c1)N1CCN(c2ncccn2)CC1,test_scaffolds
O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ncccn2)CC1,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(C(=O)NC2CCCCC2)cc1,test_scaffolds
O=C(NCc1ccsc1)c1cc2c([nH]c1=O)CCCC2,test_scaffolds
CC(C)n1ncc2[nH]c(-c3ccc(-n4cccn4)cc3)nc21,test_scaffolds
COc1cccc(CN2CC(C(=O)N3CCNC(=O)C3)CCC2=O)c1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
Cc1cc(Cn2ccc(-c3cccc(-c4nccs4)c3)n2)no1,test_scaffolds
CC1CCc2n[nH]c(-c3nc(CCN4CCCC4=O)no3)c2C1,test_scaffolds
CCCN(Cc1ccc(SC)cc1)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
COc1ccc(C)cc1NC(=O)NC(C)c1ccc2c(c1)OCCO2,test_scaffolds
CSc1cccc(NC(=O)NC(C)c2ccc3c(c2)OCCO3)c1,test_scaffolds
Cc1n[nH]c2nc(C3CCOC3)c(-c3ccccc3)cc12,test_scaffolds
CCNc1nc(C)c(-c2nc(-c3ccccn3)no2)s1,test_scaffolds
O=C(c1ccco1)N1CCC(n2cc(-c3ccsc3)nn2)CC1,test_scaffolds
O=C1NCCN(C(=O)c2ccc(O)cc2)C1Cc1ccccc1,test_scaffolds
CN1CCN(C(=O)c2ccc3cccc(F)c3n2)CC1=O,test_scaffolds
COc1c(F)cc(C(=O)N(C)Cc2cnccn2)cc1F,test_scaffolds
Cc1n[nH]c(C)c1CCNC(=O)C(C)n1cncn1,test_scaffolds
O=C(NCCn1ccc2ccccc21)c1n[nH]c2c1CCCC2,test_scaffolds
CC(=O)N1CCCC1C(=O)N1CCC(Cn2cc(C3CC3)nn2)CC1,test_scaffolds
CCCNC(=O)N1CCN(Cc2cc(OC)ccc2OC)CC1,test_scaffolds
CCCCNC(=O)N1CCN(Cc2cc(OC)ccc2OC)CC1,test_scaffolds
Cc1nc(-c2cccc(-c3cccc(-c4ccn(CCO)n4)c3)c2)no1,test_scaffolds
CC(=O)c1cc(F)ccc1N1CCN(c2ncccn2)CC1,test_scaffolds
CCOc1ccc(C(=O)N2CCCc3cc(N)ccc32)cc1,test_scaffolds
COc1cc(C(=O)N2CCCc3cc(N)ccc32)ccc1C,test_scaffolds
COc1ccc(C(=O)N2CCCc3cc(N)ccc32)c(O)c1,test_scaffolds
COc1cccc(C(=O)N2CCCc3cc(N)ccc32)c1O,test_scaffolds
Nc1ccc2c(c1)CCN2C(=O)c1ccc2ccccc2n1,test_scaffolds
O=C(CC1CCc2ccccc21)NCCc1cnccn1,test_scaffolds
Nc1ccc2c(c1)N(C(=O)c1ccc3ccccc3n1)CC2,test_scaffolds
COc1ccc(NC(c2ccccc2)c2ccccn2)cn1,test_scaffolds
Cc1nn(C2CCCCC2)c2[nH]c(C3CCOCC3)nc12,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(C(=O)NC2CC2)CC1,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(C(=O)NC(C)C)CC1,test_scaffolds
COCCCNC(=O)N1CCN(Cc2ccccc2OC)CC1,test_scaffolds
COc1ccccc1CN1CCN(C(=O)NC(C)C)CC1,test_scaffolds
O=C1CCCN1Cc1nc(-c2ccc(-c3ccccc3)cc2)no1,test_scaffolds
CCCCNC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CCOCCCNC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CC(C)N1CNc2c(c(=O)[nH]c(=O)n2Cc2ccc(F)cc2)C1,test_scaffolds
CC(C)N1CNc2c(c(=O)[nH]c(=O)n2Cc2ccccc2Cl)C1,test_scaffolds
O=C(COc1ccc2ccc(=O)oc2c1)NCCN1CCOCC1,test_scaffolds
Cc1cc(=O)oc2cc(OCC(=O)NCCN3CCOCC3)ccc12,test_scaffolds
CC(C)N1CNc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)C1,test_scaffolds
CC(Oc1ccc2ccc(=O)oc2c1)C(=O)NCCN1CCOCC1,test_scaffolds
Nc1[nH]nc2nc(N3CCCC3)c3c(c12)CCN(C1CCCCC1)C3,test_scaffolds
CC(C)Oc1cccc(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
CC(C)c1cc(C(=O)NC(C)C2CCCO2)cs1,test_scaffolds
CC(C)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CC(NC(=O)Nc1ccc(Cl)cc1F)C1CCCO1,test_scaffolds
FC(F)(F)c1ccc(NCc2ccncc2)nc1,test_scaffolds
CC(NC(=O)Nc1ccc2c(c1)CCC2)c1ccncc1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N=c2[nH]c(C)cs2)cc1,test_scaffolds
O=c1c2cnc3ncnn3c2ccn1CCCN1CCOCC1,test_scaffolds
CSc1ncc(C(=O)Nc2ccc(NC(C)=O)cc2)c(C)n1,test_scaffolds
CCc1nc(SC)ncc1C(=O)Nc1ccc(NC(C)=O)cc1,test_scaffolds
NC(=O)c1cccnc1NCCN1CCOCC1,test_scaffolds
Cc1ccc2nc(NCCCN3CCOCC3)c3nnnn3c2c1,test_scaffolds
COc1nc(C)cc(C)c1CNCC1(c2ccc(F)cc2)CCOC1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N=c2[nH]cc(C)s2)cc1,test_scaffolds
Cc1cc(C)nc(CNC(=O)c2ncoc2C2CC2)n1,test_scaffolds
Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21,test_scaffolds
CCCCN1CNc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)C1,test_scaffolds
Cc1ccccc1-n1c2c(c(=O)[nH]c1=O)CN(C1CCCCC1)CN2,test_scaffolds
CCCN1CNc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)C1,test_scaffolds
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)CN(C2CCCCC2)CN3)cc1,test_scaffolds
CSc1ccccc1C(=O)NCCCN1CCOCC1,test_scaffolds
COCC(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,test_scaffolds
O=C(CSc1ccc(Cl)cc1)NCCN1CCOCC1,test_scaffolds
CS(=O)(=O)Nc1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
COc1cccc2cc(C(=O)NCCN3CCOCC3)oc12,test_scaffolds
COC1(C)CCC(=Cc2ccc(Cl)cc2)CC1(O)Cn1cncn1,test_scaffolds
Cc1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)s1,test_scaffolds
CC1CN(Cc2nc(-c3cccc4[nH]ccc34)no2)CC(C)O1,test_scaffolds
CC1CCc2onc(C(=O)Nc3ccc(C#N)cc3)c2C1,test_scaffolds
CC1CCc2onc(C(=O)Nc3ccc(F)cc3)c2C1,test_scaffolds
CC1CCc2onc(C(=O)Nc3cccc(C#N)c3)c2C1,test_scaffolds
CC1CCc2onc(C(=O)Nc3cccc(O)c3)c2C1,test_scaffolds
COc1cccc(NC(=O)c2noc3c2CC(C)CC3)c1,test_scaffolds
CSc1cccc(NC(=O)c2noc3c2CC(C)CC3)c1,test_scaffolds
CC1CCc2onc(C(=O)Nc3ccccc3C#N)c2C1,test_scaffolds
CC1CCc2onc(C(=O)Nc3ccccc3C(N)=O)c2C1,test_scaffolds
CC1CCc2onc(C(=O)Nc3ccccc3F)c2C1,test_scaffolds
COc1ccccc1NC(=O)c1noc2c1CC(C)CC2,test_scaffolds
CCC(C)N1CNc2c(c(=O)[nH]c(=O)n2CCc2ccccc2)C1,test_scaffolds
CCCN1CNc2c(c(=O)[nH]c(=O)n2CCc2ccccc2)C1,test_scaffolds
CCCCN1CNc2c(c(=O)[nH]c(=O)n2CCc2ccccc2)C1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
CCC(=O)c1cc2ccc3ccccc3c2oc1=O,test_scaffolds
CCCN1CNc2c(c(=O)[nH]c(=O)n2Cc2ccc(OC)cc2)C1,test_scaffolds
CCc1ccc2c(c1)C(=O)C(=O)N2CCN1CCOCC1,test_scaffolds
CCC(C)N1CNc2c(c(=O)[nH]c(=O)n2Cc2ccccc2Cl)C1,test_scaffolds
CCC(C(=O)NCCN1CCOCC1)c1ccccc1,test_scaffolds
CCCCN1CNc2c(c(=O)[nH]c(=O)n2Cc2ccc(OC)cc2)C1,test_scaffolds
COc1ccc2c(c1)C(=O)C(=O)N2CCN1CCOCC1,test_scaffolds
CCC(C)N1CNc2c(c(=O)[nH]c(=O)n2Cc2ccc(OC)cc2)C1,test_scaffolds
Cc1noc2ncn(CC(=O)NC(C)C)c(=O)c12,test_scaffolds
CCOCCCNC(=O)Cn1cnc2onc(C)c2c1=O,test_scaffolds
COc1ccc(CCNc2ncnc3onc(C)c23)cc1OC,test_scaffolds
Cc1noc2ncnc(NCCc3ccc(Cl)cc3)c12,test_scaffolds
Cc1cccc(CCNc2ncnc3onc(C)c23)c1,test_scaffolds
Cc1noc2ncnc(NCCc3ccc(S(N)(=O)=O)cc3)c12,test_scaffolds
CCOc1ccc(CCNc2ncnc3onc(C)c23)cc1,test_scaffolds
CCOC(=O)c1c(C)oc2ncnc(NCc3ccc(Cl)cc3)c12,test_scaffolds
Cc1oc2ncn(C)c(=O)c2c1C(=O)N1CCCc2ccccc21,test_scaffolds
CC1CCCCN1C(=O)c1cc2ccc3cccnc3c2[nH]1,test_scaffolds
CC1CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1,test_scaffolds
CC1CC(C)CN(C(=O)c2cc3ccc4cccnc4c3[nH]2)C1,test_scaffolds
CC(=O)N1c2ccccc2C(=O)C1N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCCC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
CCCC(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
COC(=O)c1cc(S(=O)(=O)NCCN2CCOCC2)cn1C,test_scaffolds
CCCCNC(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
CCCCNC(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
Cc1nnc(CN(C)Cc2nc(-c3cccs3)oc2C)o1,test_scaffolds
CCCc1nc(NCc2cccnc2)c(C#N)c2c1CCCC2,test_scaffolds
CC(C)c1nc(NCc2cccnc2)c(C#N)c2c1CCCC2,test_scaffolds
CCOc1ccc2c(c1)C(=O)C(=O)N2CCN1CCOCC1,test_scaffolds
COc1ccc(Cl)c2c1N(CCN1CCOCC1)C(=O)C2=O,test_scaffolds
COc1ccc(C)c2c1N(CCN1CCOCC1)C(=O)C2=O,test_scaffolds
c1ccc(Cn2ncc3c(NCCN4CCOCC4)ncnc32)cc1,test_scaffolds
Cc1cc(C)c2c(c1)C(=O)C(=O)N2CCN1CCOCC1,test_scaffolds
Cc1ccc(Cl)c2c1N(CCN1CCOCC1)C(=O)C2=O,test_scaffolds
CCc1nc(NCc2cccnc2)c(C#N)c2c1CCCC2,test_scaffolds
Cc1cc(=O)n2c3ccccc3nc2n1CCN1CCOCC1,test_scaffolds
CCCCS(=O)(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
CCCNC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
CCCc1cc2c(cc1NC(=O)C1CCC(=O)N1)OCO2,test_scaffolds
N#Cc1ccc(O)c(NCC2(c3cccc(F)c3)CCOC2)c1,test_scaffolds
CCn1nc(C)c(-c2ccnc(NCCNc3cccnc3)n2)c1C,test_scaffolds
COc1ccc(-c2noc(CN(C)CCc3cnn(C)c3)n2)cc1,test_scaffolds
CCn1nc(NC(=O)Cn2nnc3ccccc32)c2ccccc21,test_scaffolds
CNc1cc(C(=O)N2CCCC2c2nonc2C)ccn1,test_scaffolds
CN(Cc1ccsc1)C(=O)c1ccc2ccccc2n1,test_scaffolds
Cn1ncnc1-c1ccnc(NCc2ccncc2)n1,test_scaffolds
Cc1ccc(NC(=O)c2ccccc2-c2ncc[nH]2)cn1,test_scaffolds
CC1(C)CC(C(=O)N2CCN(c3ccccc3F)CC2)CCO1,test_scaffolds
Cc1ocnc1C(=O)N(Cc1cccnc1)CC1CCC(=O)N1,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCOC(CC3CCCCC3)C2)nc1,test_scaffolds
O=C(c1cnc2ccccc2n1)N1CCOc2ccccc21,test_scaffolds
Cn1cc(C(=O)NC(C)(C)CN2CCOCC2)c2ccccc21,test_scaffolds
CCOc1ccc(-c2nc(CN(C)Cc3nnc(C)o3)c(C)o2)cc1,test_scaffolds
CC(C)c1cn[nH]c1C1CCCN(Cc2cccc3c2OCO3)C1,test_scaffolds
CCCc1nc(C(=O)N2CCc3[nH]nc(CC(C)(C)C)c3C2)cs1,test_scaffolds
Fc1ccccc1-c1n[nH]c2c1CN(Cc1ccsc1)CC2,test_scaffolds
Cc1cccc(-c2n[nH]cc2C(=O)N(C)C(C)c2ccncn2)c1,test_scaffolds
COc1ccc(-c2noc(CN(C)Cc3ccc(C)o3)n2)cc1,test_scaffolds
Cc1ccc2nc(CCC(=O)NC(C)c3cn(C)nc3C)[nH]c2c1C,test_scaffolds
Cc1ncoc1C(=O)NCCc1nc(-c2ccc(Cl)cc2)no1,test_scaffolds
Cc1ccccc1C1(O)CCN(C(=O)c2cc(C)n(C)n2)C1,test_scaffolds
CCOc1ccc(C(=O)NC(C)c2c(C)n[nH]c2C)o1,test_scaffolds
NC(=O)c1cccnc1N1CCC(n2cc(-c3ccccn3)nn2)CC1,test_scaffolds
Cc1nc(C)c(CN2CCOC(Cc3ccccc3Cl)C2)nc1C,test_scaffolds
Cc1cc(CNC(=O)c2ccccc2N(C)C)[nH]n1,test_scaffolds
CN(CCc1cnn(C)c1)Cc1nc(-c2cccc(Cl)c2)no1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCNC(=O)C2Cc2ccccc2)cc1,test_scaffolds
Cc1nn(C)c2nc(C3CC3)cc(C(=O)NCc3cnn(C)c3)c12,test_scaffolds
Cn1nccc1C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
Cc1cc(C(F)F)c2cnn(-c3ccc(F)cc3)c2n1,test_scaffolds
COc1ccc(-n2nc(C)c3c(C(F)F)cc(C)nc32)cc1,test_scaffolds
Cc1cc(C(F)F)c2c(C)nn(-c3ccc(F)cc3)c2n1,test_scaffolds
CCc1cc(C(F)(F)F)c2c(C3CC3)nn(C)c2n1,test_scaffolds
COC(=O)c1cc(C)nc2c(-c3ccccc3)cnn12,test_scaffolds
Cc1noc2nc(-c3ccn(C)n3)cc(C(F)(F)F)c12,test_scaffolds
Cc1noc2nc(-c3ccn(C)n3)cc(C(F)F)c12,test_scaffolds
Cc1cc(C(F)(F)F)c2c(C)nn(CC(=O)NC3CC3)c2n1,test_scaffolds
CCn1nccc1C1C(C(=O)OC)=C(C)Nc2nc(SC)nn21,test_scaffolds
COC(=O)C1=C(C)Nc2ncnn2C1c1cc(C)nn1C,test_scaffolds
COC(=O)C1=C(C)Nc2ncnn2C1c1c[nH]nc1-c1ccccc1,test_scaffolds
CCOC(=O)C1=C(C)Nc2ncnn2C1c1cc(C)nn1C,test_scaffolds
CSc1nc2n(n1)C(c1cc(C)nn1C)C(C(N)=O)=C(C)N2,test_scaffolds
CC1=C(C(N)=O)C(c2c[nH]nc2-c2ccccc2)n2ncnc2N1,test_scaffolds
CCn1nccc1-c1cc(C(=O)OC)n2nc(-c3ccccc3)cc2n1,test_scaffolds
CCc1cc(C(=O)Nc2cnn(CC(F)(F)F)c2)cs1,test_scaffolds
CC1CCN(C(=O)c2cc(C3CC3)nc3c2cnn3C)CC1,test_scaffolds
CCc1cc(C(=O)N(C)Cc2nn(CC)cc2Cl)cs1,test_scaffolds
CCN(Cc1nonc1C)C(=O)c1sc(-c2cccnc2)nc1C,test_scaffolds
CCn1nccc1C1C(C(N)=O)=C(C)Nc2nc(SC)nn21,test_scaffolds
CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccnn1C,test_scaffolds
CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccnn1CC,test_scaffolds
CCOC(=O)c1[nH]ncc1NC(=O)c1csc(CC)c1,test_scaffolds
CSc1nc2n(n1)C(c1ccnn1C)C(C(N)=O)=C(C)N2,test_scaffolds
CCOC(=O)C1=C(C(F)(F)F)Nc2ncnn2C1c1ccnn1C,test_scaffolds
COC(=O)C1=C(C)Nc2nc(SC)nn2C1c1ccnn1C,test_scaffolds
CCCn1cnc(NC(=O)NCc2cc(CC)no2)n1,test_scaffolds
Nc1nc(C=Cc2ccccc2)n2c(n1)nc1ccccc12,test_scaffolds
Nc1nc(C=Cc2ccccc2O)n2c(n1)nc1ccccc12,test_scaffolds
Nc1nc(C=Cc2ccc(O)cc2)n2c(n1)nc1ccccc12,test_scaffolds
COc1cc(C=Cc2nc(N)nc3nc4ccccc4n23)ccc1O,test_scaffolds
CC(C)Sc1ccccc1C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2SC(C)C)s1,test_scaffolds
CCCS(=O)(=O)c1ccccc1C(=O)Nc1nncs1,test_scaffolds
CCCS(=O)(=O)c1ccccc1C(=O)Nc1nnc(CC)s1,test_scaffolds
O=C(Nc1ccccc1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,test_scaffolds
CN(C(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1)c1ccccc1,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)c1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(F)c(Cl)c3)C2)cc1,test_scaffolds
Cc1ccccc1NC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,test_scaffolds
O=C(NCc1ccncc1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,test_scaffolds
O=C(NCCN1CCOCC1)c1nc2ncccn2n1,test_scaffolds
CCOC(=O)Cn1nc(C2CC2)c2c(C(F)F)cc(C3CC3)nc21,test_scaffolds
Cn1nc(C(F)(F)F)c2cc(C(=O)NCc3ccco3)sc21,test_scaffolds
COC(=O)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F,test_scaffolds
O=C(CCn1ccc(C(=O)Nc2ccncc2)n1)Nc1ccncc1,test_scaffolds
CCN1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1,test_scaffolds
Cc1ccc(-c2nnc3ccc(N4CCN(CCO)CC4)nn23)cc1,test_scaffolds
COc1ccc(Cn2c3c(c(=O)[nH]c2=O)CN(C(C)C)CN3)cc1,test_scaffolds
CCN(C(=O)C1CC(=O)N(c2ccc(F)cc2)C1)c1cccc(C)c1,test_scaffolds
CC1CCCCN1C(=O)CCNS(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CC1CCCN(C(=O)CCNS(=O)(=O)c2ccccc2)C1,test_scaffolds
O=C(CCNS(=O)(=O)c1ccccc1)Nc1ccncc1,test_scaffolds
CC1CCCCN1C(=O)CCNS(=O)(=O)c1ccccc1,test_scaffolds
O=C(CCNS(=O)(=O)c1ccccc1)NCc1ccncc1,test_scaffolds
COc1cccc(C(=O)NCCC(=O)NCc2ccccn2)c1,test_scaffolds
COc1cccc(C(=O)NCCC(=O)NCc2ccco2)c1,test_scaffolds
COc1cccc(C(=O)NCCC(=O)n2nnc3ccccc32)c1,test_scaffolds
COc1cccc(C(=O)NCCC(=O)Nc2cccnc2)c1,test_scaffolds
CCCCNS(=O)(=O)c1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
C=CCN(CC=C)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCN(CC)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCCN(CCC)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCCCN(CC)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC1(C)CC(=O)c2cnc(NC(=O)NC3CCCCC3)nc2C1,test_scaffolds
CCCCN1CN=C(Nc2nc(C)c3cc(OC)ccc3n2)NC1,test_scaffolds
CCOc1ccc2nc(NC3=NCN(C(C)C)CN3)nc(C)c2c1,test_scaffolds
COCCN1CN=C(Nc2nc(C)c3cc(C)c(C)cc3n2)NC1,test_scaffolds
COCCCN1CN=C(Nc2nc(C)c3cc(C)c(C)cc3n2)NC1,test_scaffolds
CCN1CN=C(Nc2nc(C)c3cc(C)c(C)cc3n2)NC1,test_scaffolds
CCN1CN=C(Nc2nc(C)c3ccc(C)cc3n2)NC1,test_scaffolds
COCCN1CN=C(Nc2nc(C)c3cccc(C)c3n2)NC1,test_scaffolds
COCCCN1CN=C(Nc2nc(C)c3cccc(C)c3n2)NC1,test_scaffolds
CCN1CN=C(Nc2nc(C)c3cccc(C)c3n2)NC1,test_scaffolds
Cc1nc(NC2=NCN(C(C)C)CN2)nc2c(C)cccc12,test_scaffolds
CCOc1cccc2c(C)nc(NC3=NCN(C(C)C)CN3)nc12,test_scaffolds
CCN1CN=C(Nc2nc(C)c3cc(C)cc(C)c3n2)NC1,test_scaffolds
Cc1cc(C)c2nc(NC3=NCN(C(C)C)CN3)nc(C)c2c1,test_scaffolds
COCCN1CN=C(Nc2nc(C)c3cc(C)cc(C)c3n2)NC1,test_scaffolds
COCCCN1CN=C(Nc2nc(C)c3cc(C)cc(C)c3n2)NC1,test_scaffolds
Cc1cccc(NC(=O)Cn2c(C)cc(=O)n3c4ccccc4nc23)c1,test_scaffolds
CCCc1nn2c(N)c(C(=O)OCC)cnc2c1-c1ccccc1,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccccc3)c(C(C)C)nn2c1N,test_scaffolds
CCCc1nn2c(N)c(C#N)cnc2c1-c1ccccc1,test_scaffolds
CCCc1nn2c(N)c(C#N)cnc2c1-c1ccc(OC)cc1,test_scaffolds
CCCc1nn2c(N)c(C#N)cnc2c1-c1ccc(OC)c(OC)c1,test_scaffolds
CCCc1nn2c(N)c(C#N)cnc2c1-c1ccccc1OC,test_scaffolds
COCc1nn2c(N)c(C#N)cnc2c1-c1ccccc1OC,test_scaffolds
COc1ccccc1-c1c(C(C)C)nn2c(N)c(C#N)cnc12,test_scaffolds
CC(C)c1nn2c(N)c(C#N)cnc2c1-c1ccccc1,test_scaffolds
CC(C)c1nn2c(N)c(C#N)cnc2c1-c1ccc(F)cc1,test_scaffolds
COc1ccc(-c2c(C(C)C)nn3c(N)c(C#N)cnc23)cc1OC,test_scaffolds
Cc1noc(NC(=O)c2ccccc2)c1-c1ccccc1,test_scaffolds
Cn1c(=O)c2c(C3CC=CCC3)c(C#N)c(N)nc2n(C)c1=O,test_scaffolds
CCOC(=O)c1c[nH]c(NCc2ccco2)nc1=O,test_scaffolds
CN(CCc1cn[nH]c1)Cc1cc(C2CC2)nc2ccccc12,test_scaffolds
c1cncc(CN2CN(n3cnnc3)c3nc4ccccc4n3C2)c1,test_scaffolds
Cc1csc(CNC(=O)c2cc(C(F)(F)F)n[nH]2)n1,test_scaffolds
CNC(=O)c1nc(C2CC(=O)N(CC(C)C)C2)[nH]c1C,test_scaffolds
CN1CCN(C(=O)C2(c3ccccc3F)CC2)CC1=O,test_scaffolds
N#CC1C(=O)Nc2nc3ccccc3n2C1c1cccnc1,test_scaffolds
N#CC1C(=O)Nc2nc3ccccc3n2C1c1ccncc1,test_scaffolds
COCC(=O)N1CCN(Cc2ccccc2C)CC1,test_scaffolds
FC(F)(F)c1ccc(NCCN2CCOCC2)nc1,test_scaffolds
CCCCc1c(C)nc(N2CCN(CCO)CC2)[nH]c1=O,test_scaffolds
OCc1ccccc1OCCCN1CCOCC1,test_scaffolds
CCC(=O)c1ccccc1OCCCN1CCOCC1,test_scaffolds
CC(C)Oc1ccc(OCCCN2CCOCC2)cc1,test_scaffolds
CCC(=O)c1ccc(OCCCN2CCOCC2)cc1,test_scaffolds
FC(F)(F)c1cccc(OCCCN2CCOCC2)c1,test_scaffolds
COc1cc(C(C)=O)ccc1OCCCN1CCOCC1,test_scaffolds
OCc1ccc(OCCCN2CCOCC2)cc1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(CCN3CCOCC3)s2)c1,test_scaffolds
COc1ccc2oc(C(=O)NCCN3CCOCC3)c(C)c2c1OC,test_scaffolds
O=C(CN1CCOCC1)Nc1c(Cl)cccc1Cl,test_scaffolds
O=C(NCCN1CCOCC1)Nc1ccccc1-c1ccccc1,test_scaffolds
Cc1cnc(NCCCSc2ccccc2)nc1-c1cnn(C)c1,test_scaffolds
Cn1ncc2c(NC34CC5CC(CC(C5)C3)C4)ncnc21,test_scaffolds
OCCN1CCN(CC(O)COC2CCCCC2)CC1,test_scaffolds
Cc1ccc(Cn2c(CN3CCOCC3)nc3ccccc32)cc1,test_scaffolds
Cc1ccccc1NC(=O)Cn1c(C)cc(=O)n2c3ccccc3nc12,test_scaffolds
O=C(NCCN1CCOCC1)c1nc(-c2cccc3[nH]ccc23)no1,test_scaffolds
COCCCNc1c(C#N)c2c(c3nncn13)CN(C(C)C)CC2,test_scaffolds
O=c1c2ccccc2nnn1CCCN1CCOCC1,test_scaffolds
CC(C)CCNc1c(C#N)c2c(c3nncn13)CN(C(C)C)CC2,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(NC(=O)C(C)C)cc1,test_scaffolds
CCOC(=O)N1CCN(CC(O)COC2CCCCC2)CC1,test_scaffolds
O=C(NC1COC2(CCCC2)C1)c1cn[nH]c1-c1cccs1,test_scaffolds
CN(CC1COCCO1)C(=O)c1nccc2ccccc12,test_scaffolds
CCCN1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1,test_scaffolds
Cc1cc(C)nc(Cn2ncc(N(C)CCc3ccccc3)cc2=O)n1,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(F)c(F)c1,test_scaffolds
CCC(=O)Nc1ccccc1C(=O)NCCCN1CCOCC1,test_scaffolds
COCCNc1c(C#N)c2c(c3nncn13)CN(C(C)C)CC2,test_scaffolds
CC(C)N1CCc2c(C#N)c(NCCCO)n3cnnc3c2C1,test_scaffolds
c1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1,test_scaffolds
C=CCc1c(OCC(=O)NC2CC2)ccc2nc3n(c(=O)c12)CCC3,test_scaffolds
CC(=O)c1cccc(NC(=O)Cn2ccc3ccc(F)cc32)c1,test_scaffolds
COc1ccc2c(ccn2CC(=O)NCCc2ccccc2OC)c1,test_scaffolds
CC(=O)Nc1ccc(OCc2noc(C(=O)NCCO)n2)cc1,test_scaffolds
O=C(Cn1ccc2ccc(Br)cc21)NCc1cccnc1,test_scaffolds
O=C(Cn1ccc2ccc(Br)cc21)N1CCCC1,test_scaffolds
O=C(CC1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NC1CC1,test_scaffolds
CC(=O)Nc1ccc(OCc2noc(C(=O)N(C)CCO)n2)cc1,test_scaffolds
O=C(Nc1ccccn1)c1cc(-n2cnnn2)ccc1Cl,test_scaffolds
O=C(Cn1ccc2ccc(F)cc21)Nc1ccccc1O,test_scaffolds
Fc1cc(F)cc(Cc2nn3c(C4CC4)nnc3s2)c1,test_scaffolds
CCc1nnc2ccc(NCCc3ccc(OC)c(OC)c3)nn12,test_scaffolds
O=C(NC(CO)Cc1ccccc1)c1ccc(F)cc1-n1cnnn1,test_scaffolds
Cc1nnc2ccc(NCCc3ccccc3)nn12,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2ccc(C(C)=O)cc2)c1,test_scaffolds
Brc1ccc(-c2nnc(-c3ccccn3)o2)cc1,test_scaffolds
Cc1c(-c2nnc(-c3cccnc3)o2)oc2ccccc12,test_scaffolds
COc1ccc(OC)c(NC(=O)Cn2ccc3ccc(F)cc32)c1,test_scaffolds
COc1ccc(CCNC(=O)Cn2ccc3cc(OC)ccc32)cc1,test_scaffolds
Cc1cnnn1-c1ccc(-c2nnc(Cc3ccccc3)o2)cc1,test_scaffolds
O=C(NCc1cccnc1)c1cc(-n2cnnn2)ccc1Cl,test_scaffolds
COc1ccc(CCNc2ccc3nnc(C(C)C)n3n2)cc1,test_scaffolds
O=C(Nc1ccncc1)c1cc(-n2cnnn2)ccc1Cl,test_scaffolds
Cn1c2c(c(=O)n(C)c1=O)C(c1cccc3ccccc13)CC(O)=N2,test_scaffolds
CCOC(=O)N1CCC(NC(=O)c2ccc3nc(C)sc3c2)CC1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2cccc(NC(C)=O)c2)c1,test_scaffolds
Clc1ccc(-c2ccc(NCCN3CCOCC3)nn2)cc1,test_scaffolds
O=C(NCC(O)c1ccccc1)c1ccccc1-n1cnnn1,test_scaffolds
O=C(NCCc1ccccc1)c1ccc(F)cc1-n1cnnn1,test_scaffolds
COc1ccc(NC(=O)Cn2ccc3ccc(F)cc32)cc1OC,test_scaffolds
COc1ccc(CCNC(=O)c2ccc(F)cc2-n2cnnn2)cc1,test_scaffolds
CN1C(=O)CC(C(=O)NCc2ccccc2Cl)C1c1ccccc1,test_scaffolds
CCc1nnc2ccc(NCCc3ccc(F)cc3)nn12,test_scaffolds
C=CCNC(=O)C1CN(C(c2ccccc2)c2ccccc2)C1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2nc(-c3cccs3)no2)n1,test_scaffolds
COc1cccc(Nc2nc(N3CCCC3)c3cnn(C)c3n2)c1,test_scaffolds
COc1cc2ncn(CC(=O)NC3CCCC3)c(=O)c2cc1OC,test_scaffolds
C=CCNC(=O)c1nc(COc2ccc(NC(C)=O)cc2)no1,test_scaffolds
Cc1nc(NC(=O)c2cc(C3CC3)nc3ccccc23)sc1C,test_scaffolds
CC(C)C(C(=O)Nc1cccnc1)N1Cc2ccccc2C1=O,test_scaffolds
O=C(NCCc1ccccc1)c1ccccc1-n1cnnn1,test_scaffolds
COc1ccccc1Cc1noc2cc(O)ccc12,test_scaffolds
COc1ccccc1Cc1noc2cc(OCC(N)=O)ccc12,test_scaffolds
CC(C)CC(C(=O)Nc1ccncc1)N1Cc2ccccc2C1=O,test_scaffolds
COc1ccc(CCNc2ccc3nncn3n2)cc1,test_scaffolds
CCc1nn2c(ncc3c(=O)[nH]ccc32)c1-c1ccc(OC)cc1,test_scaffolds
O=C(NCCc1ccc(F)cc1)c1ccc(F)cc1-n1cnnn1,test_scaffolds
O=C(NCC1CCCO1)C1CCN(c2ccc3nncn3n2)CC1,test_scaffolds
c1ccc2c(c1)nc1n2CN=C2NCN(CCN3CCOCC3)CN21,test_scaffolds
O=C(NCCc1ccc(O)cc1)c1ccc(F)cc1-n1cnnn1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Cn2ccc3ccc(F)cc32)cc1,test_scaffolds
CC(C)C(NC(=O)c1ccncc1)c1nnc2ccccn12,test_scaffolds
CC(=O)Nc1ccc(OCc2noc(C(=O)NC(C)C)n2)cc1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2ccc(O)cc2)c1,test_scaffolds
Cc1cccnc1NC(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
Cc1csc(NC(=O)CCNC(=O)C2COc3ccccc3O2)n1,test_scaffolds
COCc1c(-c2nnc(-c3cccnc3)o2)nnn1-c1ccccc1,test_scaffolds
Cc1c(-c2nnc(-c3ccncc3)o2)oc2ccccc12,test_scaffolds
Cc1ccccc1OCC(O)CNc1ccccn1,test_scaffolds
CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCCN1CCOCC1,test_scaffolds
O=C(Cn1ccc2ccc(F)cc21)Nc1ccc(O)cc1,test_scaffolds
COc1cc(NC(C)=O)ccc1NC(=O)CN1CCOCC1,test_scaffolds
COc1ccc2c(ccn2CC(=O)NC(C)CCc2ccco2)c1,test_scaffolds
CC(C)C(C(=O)Nc1ccccc1O)N1Cc2ccccc2C1=O,test_scaffolds
O=C1CC(c2cccc(OC3CCCC3)c2)c2c[nH]nc2N1,test_scaffolds
COC(=O)c1ccc(NC(=O)Cn2ccc3ccc(F)cc32)cc1,test_scaffolds
Cn1c(C(=O)N2CCN(C(=O)c3ccncc3)CC2)cc2ccccc21,test_scaffolds
O=C(NCCCNC(=O)c1ccco1)c1nc2ccccc2c(=O)[nH]1,test_scaffolds
c1ccc(C2CC(N3CCOCC3)Oc3cc4c(cc32)OCO4)cc1,test_scaffolds
O=C(Nc1ccncc1)c1cccc(-n2cnnn2)c1,test_scaffolds
O=C(Cc1cnc(-n2cccc2)s1)NCCc1ccco1,test_scaffolds
COc1ccc(CCNc2ccc3nnc(C)n3n2)cc1,test_scaffolds
CC(C)CC(C(=O)Nc1ccccc1O)N1Cc2ccccc2C1=O,test_scaffolds
CC(C)NC(=O)c1nc(COc2ccc(CC(N)=O)cc2)no1,test_scaffolds
O=C(Nc1ccncc1)c1ccc2nc(C(F)(F)F)sc2c1,test_scaffolds
CC(C)c1c(-c2nnc(-c3cccnc3)o2)nnn1-c1ccccc1,test_scaffolds
COc1ccc(CCNc2ccc3nnc(C(F)(F)F)n3n2)cc1,test_scaffolds
Fc1ccc(CCNc2ccc3nnc(C(F)(F)F)n3n2)cc1,test_scaffolds
CC(=O)Nc1ccc(OCc2noc(C(=O)NC(C)(C)C)n2)cc1,test_scaffolds
O=C(NCc1cccnc1)c1cccc(-n2cnnn2)c1,test_scaffolds
c1cncc(-c2nnc(-c3cc4ccccc4o3)o2)c1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2ccc3c(c2)OCO3)c1,test_scaffolds
c1ccc2oc(-c3nnc(-c4ccncc4)o3)cc2c1,test_scaffolds
Cc1ccc2nc(C(=O)Nc3cccnc3)cn2c1,test_scaffolds
Cc1nc(SC2CCc3ccccc3NC2=O)oc1C,test_scaffolds
CC(=O)NCCNC(=O)c1cc2ccccc2n1Cc1ccccc1,test_scaffolds
CS(=O)(=O)Oc1ccc2c(Cc3ccccc3)noc2c1,test_scaffolds
COc1ccccc1CNC(=O)C1CC(=O)N(C)C1c1ccccc1,test_scaffolds
CN(C)c1ccc(-c2noc(C(=O)NCc3ccco3)n2)cc1,test_scaffolds
COc1cccc(-n2nnc(-c3nnc(-c4cccnc4)o3)c2C)c1,test_scaffolds
O=C1CCN(C(=O)Cn2ccc3ccc(Br)cc32)CC1,test_scaffolds
CC(C(=O)Nc1ccncc1)N1Cc2ccccc2C1=O,test_scaffolds
COc1cccc(C2CC(=O)Nc3n[nH]cc32)c1OCc1ccccc1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2ccc(OC)c(OC)c2)c1,test_scaffolds
Cc1nc2ccc(C(=O)Nc3ccc4cc[nH]c4c3)cc2s1,test_scaffolds
CC(C)CC(NC(=O)c1ccco1)c1nnc2ccccn12,test_scaffolds
CS(=O)(=O)Oc1ccc2c(Cc3ccccc3F)noc2c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Cn2ccc3ccc(F)cc32)c1,test_scaffolds
NC(=O)Cc1ccc(OCc2noc(C(=O)NC3CCCC3)n2)cc1,test_scaffolds
O=c1[nH]c2c(c(=O)n1CCCO)C1(CCCC1)Cc1ccccc1-2,test_scaffolds
COC(=O)c1ccc(NC(=O)Cn2ccc3cc(OC)ccc32)cc1,test_scaffolds
CC(C)C(C(=O)Nc1ccncc1)N1Cc2ccccc2C1=O,test_scaffolds
CC(=O)Nc1ccc(OCc2noc(C(=O)NC3CCCC3)n2)cc1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2cccc(C(C)=O)c2)c1,test_scaffolds
Cc1c(-c2nnc(-c3cccnc3)o2)nnn1-c1ccccc1,test_scaffolds
COc1ccccc1Cc1noc2cc(OS(C)(=O)=O)ccc12,test_scaffolds
CN(C)c1ccc(-c2noc(C(=O)NCc3cccnc3)n2)cc1,test_scaffolds
COc1ccc2c(ccn2CC(=O)NCCc2ccccc2)c1,test_scaffolds
CC(=O)Nc1ccc(OCc2noc(C(=O)NCC(C)O)n2)cc1,test_scaffolds
Cc1cccc(NC(=O)c2cc(-n3cnnn3)ccc2Cl)n1,test_scaffolds
O=c1[nH]c2c(c(=O)n1CCO)C1(CCCC1)Cc1ccccc1-2,test_scaffolds
CC(=O)Nc1ccc(OCc2noc(C(=O)NCC(C)C)n2)cc1,test_scaffolds
NC(=O)COc1ccc2c(Cc3ccccc3)noc2c1,test_scaffolds
c1ccc(-n2cc(-c3nn4c(C5CC5)nnc4s3)cn2)cc1,test_scaffolds
CC(C(=O)Nc1cccnc1)N1Cc2ccccc2C1=O,test_scaffolds
Cc1noc(C(=O)NCc2ccc3c(c2)OCO3)n1,test_scaffolds
O=C1CC(c2ccccc2OCc2cccc(F)c2)c2c[nH]nc2N1,test_scaffolds
COc1ccc(CCNC(=O)c2ccccc2-n2cnnn2)cc1,test_scaffolds
O=C(NC(CO)Cc1ccccc1)c1cc(F)ccc1-n1cnnn1,test_scaffolds
O=C(Oc1ccc2c(Cc3ccccc3)noc2c1)N1CCOCC1,test_scaffolds
COc1ccc(CCNc2ccc3nnc(C(C)C)n3n2)cc1OC,test_scaffolds
Cc1c(-c2nnc(-c3cccnc3)o2)nnn1-c1ccc(F)cc1,test_scaffolds
COc1ccc2c(ccn2CC(=O)NCc2cccnc2)c1,test_scaffolds
C=C(C)CN1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1,test_scaffolds
CN1C(=O)CC(C(=O)NCc2ccc(Cl)cc2)C1c1ccccc1,test_scaffolds
CC(=O)Nc1ccc(OCc2noc(C(=O)NC(C)(C)CO)n2)cc1,test_scaffolds
O=C(NCCc1c[nH]c2ccccc12)c1nc(-c2cccs2)no1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2cccc(O)c2)c1,test_scaffolds
O=C(Cn1ccc2ccc(F)cc21)Nc1cccc(O)c1,test_scaffolds
O=c1c2cnc3nc(-c4ccncc4)nn3c2ccn1-n1cnnc1,test_scaffolds
O=C(NCCNC(=O)c1cccs1)c1nc2ccccc2c(=O)[nH]1,test_scaffolds
FC(F)(F)c1nnc2ccc(NCCc3ccccc3)nn12,test_scaffolds
CC(C)c1nnc2ccc(NCCc3ccc(F)cc3)nn12,test_scaffolds
COc1cc(NC(=O)Cn2ccc3ccc(F)cc32)cc(OC)c1,test_scaffolds
COc1ccccc1-n1nnc(-c2nnc(-c3cccnc3)o2)c1C,test_scaffolds
O=C(Nc1ccc(-c2nc3cnccc3o2)c(O)c1)c1ccc(F)cc1,test_scaffolds
O=C(CCNC(=O)c1cc2ccccc2o1)N=c1[nH]c2ccccc2[nH]1,test_scaffolds
O=C(CCCNC(=O)C1COc2ccccc2O1)Nc1ccccn1,test_scaffolds
NC(=O)COc1ccc2c(Cc3ccc(Cl)cc3)noc2c1,test_scaffolds
CCc1nnc2ccc(NCCc3ccc(OC)cc3)nn12,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2ccc(NC(C)=O)cc2)c1,test_scaffolds
Cc1nnc2ccc(NCCc3ccc(F)cc3)nn12,test_scaffolds
NC(=O)COc1ccc2c(Cc3ccccc3F)noc2c1,test_scaffolds
CCOC(=O)c1nc(COc2ccc(NC(C)=O)cc2)no1,test_scaffolds
COc1ccc2c(ccn2CC(=O)N2CCCC2C(N)=O)c1,test_scaffolds
COc1ccc2c(ccn2CC(=O)NCCc2ccc(O)cc2)c1,test_scaffolds
C=CCc1c(O)ccc2nc3n(c(=O)c12)CCCCC3,test_scaffolds
COc1ccc2c(ccn2CC(=O)NCCc2c[nH]c3ccccc23)c1,test_scaffolds
Cc1ccc2c(C(=O)CN3CCOCC3)c(C)[nH]c2c1,test_scaffolds
NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccc1,test_scaffolds
CNS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccc1,test_scaffolds
CCNS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)N2CCCc3cc(S(N)(=O)=O)ccc32)cc1,test_scaffolds
CNS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(C)cc1,test_scaffolds
NS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1,test_scaffolds
CNS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1,test_scaffolds
Cc1csc2ncc(C(=O)Nc3c(F)cccc3F)c(=O)n12,test_scaffolds
COc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1Cl,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)c1cnc2scc(C)n2c1=O,test_scaffolds
Cc1cccc(NC(=O)c2cnc3sc(C)c(C)n3c2=O)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc3sc(C)c(C)n3c2=O)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc3sc(C)c(C)n3c2=O)cc1C,test_scaffolds
Cc1sc2ncc(C(=O)Nc3cccc(Cl)c3)c(=O)n2c1C,test_scaffolds
CSc1cccc(NC(=O)c2cnc3sc(C)c(C)n3c2=O)c1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1,test_scaffolds
O=C(NCc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccco1,test_scaffolds
CS(=O)(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCS(=O)(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
OC1CCN(c2ccc(-c3nc(C4CC4)no3)cn2)C1,test_scaffolds
CC(C)(CN1CCOCC1)c1nc2cnn(-c3ccccc3)c2[nH]1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
Cc1noc(C)c1Cn1ncc(N2CCc3ccccc3C2)cc1=O,test_scaffolds
O=C(c1ccco1)N1CCCC(Cn2cc(-c3ccccn3)nn2)C1,test_scaffolds
Fc1cccc(-c2noc3c2CN(Cc2ccsc2)CC3)c1,test_scaffolds
O=C(c1ccccc1-c1ncn[nH]1)N1CCN(c2ccccc2)C(=O)C1,test_scaffolds
O=C1CN(C(=O)c2ccco2)CCN1Cc1ccc2c(c1)OCO2,test_scaffolds
CCc1n[nH]c(SCC(=O)NC(C)c2ccncn2)n1,test_scaffolds
O=C(NCCc1ccncc1)c1ccc(N2CCOCC2)cc1,test_scaffolds
Cc1nc(C(=O)N(C)Cc2cnc3ccccc3n2)cs1,test_scaffolds
CN(Cc1nc(-c2cnccn2)no1)Cc1nc2c(s1)CCCC2,test_scaffolds
O=C(c1cccs1)C1CCCN(C(=O)CN2CCOC2=O)C1,test_scaffolds
Cc1ccc(CC(=O)N(C)Cc2nc3ccc(F)cc3[nH]2)cc1,test_scaffolds
Cc1ccc(C(=O)NCC2CCCN(C(=O)C3CC3)C2)cn1,test_scaffolds
CC1CCN(c2ccc(C(=O)NCc3noc(C(C)C)n3)cn2)CC1,test_scaffolds
Cc1ccc(-c2nc(CN3CCCC3c3nonc3C)c(C)o2)o1,test_scaffolds
O=C(C(c1ccccc1)N1CCOCC1)N1CCOCC1,test_scaffolds
COc1ccc2c(c1)c(C(=O)CN1CCOCC1)c(C)n2C,test_scaffolds
CNc1nc(C)c(C#N)c(-c2ccccc2)c1C(C)=O,test_scaffolds
COc1ccc2[nH]c(C)c(C(=O)CN3CCOCC3)c2c1,test_scaffolds
COC(=O)c1cnc(N2CCN(c3cccc(Cl)c3)CC2)nc1C,test_scaffolds
CC1Nc2ncnn2C(c2ccccn2)C1C(=O)Nc1ccccc1,test_scaffolds
N#CCCN1CCN(CC(=O)Nc2ccccc2Cl)CC1,test_scaffolds
Cc1ccccc1NC(=O)C1C(C)Nc2ncnn2C1c1ccccn1,test_scaffolds
CCSc1nc2n(n1)C(c1cccnc1)C(C(=O)OC)=C(C)N2,test_scaffolds
CCSc1nc2n(n1)C(c1cccnc1)C(C(N)=O)=C(C)N2,test_scaffolds
CC1=C(C(N)=O)C(c2cccnc2)n2nc(C)nc2N1,test_scaffolds
CC(C(N)=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1,test_scaffolds
COc1cccc(OCC(O)CN2CCOCC2)c1,test_scaffolds
COc1ccccc1CN1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
CCC(C)c1ccccc1OCC(O)CN1CC(C)OC(C)C1,test_scaffolds
C=CCn1c(SCCC)nc2sc3c(c2c1=O)CCN(C)C3,test_scaffolds
COC(=O)CSc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N,test_scaffolds
CN1CCc2nc(SCC(=O)OC(C)(C)C)c(C#N)cc2C1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1,test_scaffolds
CC1CN(C(=O)c2cccc3ccccc23)CC(C)O1,test_scaffolds
CC(C)C(=O)OC(C)C(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
CCCC(=O)OC(C)C(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3ccc(Br)cc3)nn12,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3ccc(F)cc3Cl)nn12,test_scaffolds
CN(Cc1ccn[nH]1)C(=O)c1cccc(-n2cccn2)c1,test_scaffolds
CC(C)CCC(=O)N1CCC(CCn2cccn2)CC1,test_scaffolds
CC(=O)c1ccc(C(=O)NCc2cc(C)n[nH]2)s1,test_scaffolds
O=C(NCCN1CCOCC1)NC(c1ccccc1)c1ccccc1,test_scaffolds
O=c1cc(N2CCCCC2)cnn1CCn1cc(Cl)cn1,test_scaffolds
CC(O)Cc1cn(CC2CCN(C(=O)c3cccs3)CC2)nn1,test_scaffolds
c1ccc(-c2noc(Cn3cnc4ccccc43)n2)nc1,test_scaffolds
O=C(NCc1ccon1)c1csc(Cc2ccccc2)n1,test_scaffolds
O=C(OCc1nc2ccccc2o1)c1cccc(O)c1,test_scaffolds
c1coc(CNc2ncnc3sc4c(c23)CCC4)c1,test_scaffolds
Nc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3,test_scaffolds
CCCN1CCc2c(sc3nc4n(c(=O)c23)CCCCC4)C1,test_scaffolds
N#Cc1cccc(CNCCc2ccc3c(c2)OCCO3)c1,test_scaffolds
N#Cc1ccc(CNCCc2ccc3c(c2)OCCO3)cc1,test_scaffolds
CN1CCN(C(=O)Cc2csc(NC(=O)C(C)(C)C)n2)CC1,test_scaffolds
COc1ccc(OC(=O)c2ccc(NC(C)=O)cc2)cc1,test_scaffolds
N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(O)cc1,test_scaffolds
Nn1c(SCC(=O)OCc2ccccc2)nnc1C(F)(F)F,test_scaffolds
Nn1c(SC2CCCCC2)nnc1C(F)(F)F,test_scaffolds
CCSc1nc(N)c(C#N)c(-c2ccc(OC(C)=O)cc2)c1C#N,test_scaffolds
CCOC(=O)c1oc2cccc(O)c2c1CN1CCOCC1,test_scaffolds
CC(C)(C)c1nnc(SCC(=O)OCc2ccccc2)n1N,test_scaffolds
CC(C)(C)c1nnc(SC2CCCCC2)n1N,test_scaffolds
CSc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2,test_scaffolds
Cc1nnc(SCC(=O)NCCc2ccccc2Cl)n1N,test_scaffolds
Cc1nnc(SCC(=O)OCc2ccccc2)n1N,test_scaffolds
Cc1nnc(Sc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)n1N,test_scaffolds
Cc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n1N,test_scaffolds
CCc1nnc(SCC(=O)NCCc2ccc(F)cc2)n1N,test_scaffolds
CCc1nnc(SCC(=O)NCCc2ccccc2Cl)n1N,test_scaffolds
CCc1nnc(SCC(=O)NCCc2ccc(Cl)cc2)n1N,test_scaffolds
CCc1nnc(SCC(=O)OCc2ccccc2)n1N,test_scaffolds
CCc1nnc(Sc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)n1N,test_scaffolds
CCc1nnc(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)n1N,test_scaffolds
CCc1nnc(SCC(=O)NC2CCCc3ccccc32)n1N,test_scaffolds
c1ccc(-c2cc(N3CCOCC3)nn2-c2ccccc2)cc1,test_scaffolds
CC(C)NC(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2,test_scaffolds
Oc1cccc2ccc(CNc3ccc(F)cc3)nc12,test_scaffolds
O=C(NCCN1CCOCC1)c1nnc(-c2ccccc2)o1,test_scaffolds
O=C(NCc1cccnc1)c1nnc(-c2ccccc2)o1,test_scaffolds
O=C(NC1CCCCC1)c1nnc(CS(=O)(=O)c2ccccc2)o1,test_scaffolds
CCc1nc2nc(C)cc(Nc3cc(OC)c(OC)c(OC)c3)n2n1,test_scaffolds
CCOC(=O)Cc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
COc1ccc(CC(=O)Nc2cc3c(cc2C)n(C)c(=O)n3C)cc1,test_scaffolds
CCc1cc(Nc2cc(OC)c(OC)c(OC)c2)n2ncnc2n1,test_scaffolds
O=C1NCCN(C(=O)c2ccc(F)c(F)c2)C1Cc1ccccc1,test_scaffolds
Cc1cc(N2CCc3ccccc3C2)n2ncnc2n1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NC(C)(C)C)CC1,test_scaffolds
O=C(NCCc1cnccn1)C1COc2ccccc2O1,test_scaffolds
Cc1cc(C(=O)NCCN2CCCOC2=O)nn1C,test_scaffolds
c1csc(Cc2noc(CCc3cnccn3)n2)c1,test_scaffolds
CCn1cc(CNC(=O)c2cccc(-c3ncc[nH]3)c2)cn1,test_scaffolds
O=C1NCCN(C(=O)c2ccc(Cl)cc2F)C1Cc1ccccc1,test_scaffolds
O=C(c1ccon1)N1CCCC(Cn2cc(-c3ccsc3)nn2)C1,test_scaffolds
CCOc1ccc(CCNC(=O)c2cnc(N3CCCC3)nc2)cc1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N3CCN(C)CC3)[nH]n2)cc1,test_scaffolds
COc1ccc(-c2cc(C(=O)N3CCN(C)CC3)[nH]n2)cc1,test_scaffolds
O=C(Cn1nnnc1CN1CCOCC1)NCCC1=CCCCC1,test_scaffolds
CC(=O)N1CCCC1C(=O)NCc1sc2ccccc2c1Cl,test_scaffolds
CC(NC(=O)c1ccncc1)C(c1cccs1)N1CCOCC1,test_scaffolds
Cc1n[nH]c(C(C)NC(=O)Cc2csc(-c3ccccc3)n2)n1,test_scaffolds
CCC(O)C1CCN(C(=O)CCC(=O)Nc2cccc(F)c2)CC1,test_scaffolds
CN(Cc1sc2ccccc2c1Cl)C(=O)c1ccnnc1,test_scaffolds
Cc1ccc(C)c(Cc2nc(CCN3CCCC3=O)no2)c1,test_scaffolds
O=c1c(-c2nc(Cc3ccccc3)no2)cnc2ccccn12,test_scaffolds
CC(=O)c1cc(CC(=O)N(C)CC2CCCCO2)cs1,test_scaffolds
CCOC(=O)c1c(C)oc2ncnc(NCc3ccc(OC)cc3)c12,test_scaffolds
Cc1noc2ncn(CC(=O)NCC(C)C)c(=O)c12,test_scaffolds
Cc1cc(=O)[nH]c(SCc2cc(=O)n3cc(C)sc3n2)n1,test_scaffolds
Cc1cc(=O)[nH]c(SCc2cc(=O)n3c(C)csc3n2)n1,test_scaffolds
O=C(NCCn1ncc(N2CCCCC2)cc1=O)c1ccccc1,test_scaffolds
O=C(Cn1ncc2cccnc21)Nc1ccnn1CC1CCCCC1,test_scaffolds
OCCc1ccc(-c2noc(Cn3cncn3)n2)cc1,test_scaffolds
Cc1ccc(C(=O)N2CCNC(=O)C2Cc2ccccc2)c(F)c1,test_scaffolds
CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccnnc1,test_scaffolds
Cc1cc(CC(=O)N(C)C(C)C2COc3ccccc3O2)on1,test_scaffolds
O=C(Cn1ncc2ccsc2c1=O)N1CCCCCC1,test_scaffolds
Cc1cc(=O)c(C(=O)N(C)Cc2noc(-c3ccccc3)n2)c[nH]1,test_scaffolds
Nn1c(SCC(=O)NCC2CCCO2)nnc1C1CCCCC1,test_scaffolds
Nn1c(SCC(=O)N2CCCCC2)nnc1C1CCCCC1,test_scaffolds
Cc1nnc2ccc(NCCc3ccc(S(N)(=O)=O)cc3)nn12,test_scaffolds
COc1ccc(OC)c(CCNc2ccc3nncn3n2)c1,test_scaffolds
COc1ccc(CCNc2ccc3nncn3n2)c(OC)c1,test_scaffolds
COc1ccc(CCNc2ccc3nnc(C)n3n2)c(OC)c1,test_scaffolds
COC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(C)c(F)c1,test_scaffolds
Cc1ccccc1CNC(=O)c1ccc2nccnc2c1,test_scaffolds
Cc1cccnc1NC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2,test_scaffolds
CCCN1CCN(C(=O)Cn2ncc3ccccc32)CC1,test_scaffolds
COC(=O)CN1C(=O)c2ccccc2Sc2ncccc21,test_scaffolds
COC(=O)c1ccc(CN2C(=O)CCn3nccc32)cc1,test_scaffolds
CCOC(=O)Nc1cccc(OCC(=O)N2C(C)CCCC2C)c1,test_scaffolds
c1ccc(-c2nc3c(cnn3C3CCCCC3)[nH]2)nc1,test_scaffolds
Cn1nnc(-c2ccc(C(=O)N3CCOCC3)cc2)n1,test_scaffolds
COC(=O)c1c(C)nn2c1N(Cc1ccc(Cl)cc1)C(=O)CC2,test_scaffolds
COC(=O)c1ccc(CN2C(=O)CCn3nc(C)cc32)cc1,test_scaffolds
COc1cc(F)c(C(=O)NCc2csc(C)n2)c(F)c1,test_scaffolds
Cc1nn(C)cc1-c1ccnc(N2CCCC(C(F)(F)F)C2)n1,test_scaffolds
CCCn1ncc(-c2ccnc(N3CCCC(C(N)=O)C3)n2)c1C,test_scaffolds
CCOc1nc2cccnc2n(Cc2cccc(Cl)c2)c1=O,test_scaffolds
COC(=O)c1c(N2CCCC2=O)c2cc(C)ccc2n1C,test_scaffolds
CCOC(=O)c1c(N2CCCC2=O)c2cc(OC)ccc2n1C,test_scaffolds
COC(=O)c1c(N2CCCC2=O)c2cc(F)ccc2n1C,test_scaffolds
CCC(=O)Nc1cccc(OCC(=O)N2CCCC(C#N)C2)c1,test_scaffolds
Cc1n[nH]c(SCCNC(=O)c2ccoc2C)n1,test_scaffolds
c1ccc2c(c1)nc(NCCCN1CCOCC1)c1nnnn12,test_scaffolds
CC1CCN(c2nc3ccc(C(=O)NC4CC4)cc3s2)CC1,test_scaffolds
COCC1CCCCN1Cc1cnc(-c2ccccc2)[nH]1,test_scaffolds
Nc1nc(-c2csc3ccccc23)c2nc[nH]c2n1,test_scaffolds
CC1CCC(NC(=O)Cn2cc3c(n2)CCC(C)C3)CC1,test_scaffolds
COCCn1cnc2c(=O)[nH]c(Nc3ccc(Cl)cc3)nc(=O)c21,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)C2CC23CCCCC3)cc1,test_scaffolds
Cc1nn(Cc2nc(-c3cccc(CO)c3)no2)c(C)c1C,test_scaffolds
CCC(C)NC(=O)c1cc2c(s1)-c1ccccc1S(=O)(=O)C2,test_scaffolds
O=C(CCn1cccc1)N1CCN(c2ccccc2F)CC1,test_scaffolds
COc1ccc(C)cc1NC(=O)CCn1cccc1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(=O)c3c(C)cc(C)cc3o2)s1,test_scaffolds
Cc1nnc(NC(=O)c2cc(=O)c3cc(C)c(C)cc3o2)s1,test_scaffolds
O=c1cc(N2CCOCC2)nc2n1CCCS2,test_scaffolds
COc1ccc(CC(=O)NCc2cccc(SC)c2)cc1,test_scaffolds
CC(=O)N1CCCC1C(=O)N(Cc1ccco1)Cc1cccs1,test_scaffolds
CC(C)c1csc(C(=O)N2CCCC(Cn3cc(CO)nn3)C2)n1,test_scaffolds
NS(=O)(=O)c1ccc(CCNCc2ccc3c(c2)OCCO3)cc1,test_scaffolds
CC(NCc1ccc2c(c1)OCCO2)C(O)c1ccccc1,test_scaffolds
OC(CNCc1ccc2c(c1)OCCO2)c1ccccc1,test_scaffolds
Cc1nn(C2CCCC2)c2[nH]c(-c3cccs3)nc12,test_scaffolds
Cc1nccn1-c1ccccc1CNC(=O)c1n[nH]c2ccccc12,test_scaffolds
NC(=O)c1ccccc1NCC1(c2ccc(F)cc2)CCOC1,test_scaffolds
c1cncc(-c2cccc(-c3ccn(CCCN4CCOCC4)n3)c2)c1,test_scaffolds
COCCN1CC(c2nc(-c3ccc(Cl)cc3)c[nH]2)CC1=O,test_scaffolds
CC(C)CNC(=O)c1cccc(NCc2ccco2)c1,test_scaffolds
Cc1ccc(C(=O)OC(C)C(=O)NCc2ccco2)o1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(OCC3CCCO3)cc2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccc(C)s2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cccc(N(C)C)c2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccc(F)cc2F)s1,test_scaffolds
O=C(Cn1c(SC(F)F)nc2ccccc21)NCc1ccco1,test_scaffolds
O=C(CN1CCCC1=O)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCCCCC1,test_scaffolds
COCCNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)o1,test_scaffolds
NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
Fc1ccccc1Cn1c(CN2CCOCC2)nc2ccccc21,test_scaffolds
CC(=O)N(C)Cc1nc2ccccc2n1CCCc1ccccc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(C)c1ccccc1,test_scaffolds
COc1ccc(-n2cc(C(=O)Nc3nnc(C)s3)nn2)cc1,test_scaffolds
COc1ccc(-n2cc(C(=O)NCCCN3CCCC3=O)nn2)cc1,test_scaffolds
CN(Cc1ccccc1)C(=O)CC1Oc2ccccc2NC1=O,test_scaffolds
CCC1CCCCN1C(=O)c1cc(Cl)c2c(c1)OCCCO2,test_scaffolds
O=C(CCn1ccc2ccccc21)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CN(C)S(=O)(=O)c1ccc2oc(SCC#N)nc2c1,test_scaffolds
CC(C)(C)OC(=O)NCCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CC1CCCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)C1,test_scaffolds
CC1CCCN(C(=O)c2cc(=O)c3cc(Cl)ccc3o2)C1,test_scaffolds
Cc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)NCc1ccco1,test_scaffolds
Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)N1CCOCC1,test_scaffolds
Cc1ccc(Cn2nc(C)c(C(=O)N3CCOCC3)c2C)cc1,test_scaffolds
NC(=O)CSc1nc2ccc(NC(=O)c3cccs3)cc2s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)s1,test_scaffolds
O=C(Nc1ccccc1)N(Cc1ccco1)c1ccccn1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)N1CCN(CCc2ccccn2)CC1,test_scaffolds
COc1ccc(CC(=O)N2CCN(CCc3ccccn3)CC2)cc1,test_scaffolds
c1ccc(-c2noc(-c3cccnc3NCc3ccco3)n2)cc1,test_scaffolds
COc1ccc(-c2noc(-c3cccnc3NCc3ccco3)n2)cc1,test_scaffolds
CCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
CC(C)NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
CCC(C)NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
CC(C)(C)NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
CC(C)CNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
C=CCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
COCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
CC1CC(C)CN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)C1,test_scaffolds
CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
CCCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1,test_scaffolds
Cc1cc(-n2cnc(SCc3ccccc3)n2)nc(N)n1,test_scaffolds
Cc1ccc(C2CCCN2C(=O)c2cccc(F)c2)cc1,test_scaffolds
Cc1ccc(C2CCCN2C(=O)c2ccccc2F)cc1,test_scaffolds
Cc1cccc(C2CCCN2C(=O)c2ccccc2F)c1,test_scaffolds
CCOC(=O)N1CCN(C(=O)CC2Oc3ccccc3NC2=O)CC1,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2ccc(-n3nccc3C)cc2)CC1,test_scaffolds
C=CCNC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2,test_scaffolds
CCC(C)NC1=NS(=O)(=O)C(c2ccc(C)cc2)=C1C,test_scaffolds
COCCNC1=NS(=O)(=O)C(c2ccc(C)c(C)c2)=C1C,test_scaffolds
CNC1=NS(=O)(=O)C(c2ccc(C)c(C)c2)=C1C,test_scaffolds
COc1ccc(C2=C(C)C(NCCC(C)C)=NS2(=O)=O)cc1,test_scaffolds
CNC1=NS(=O)(=O)C(c2ccc(C(C)C)cc2)=C1C,test_scaffolds
CCC(C)NC1=NS(=O)(=O)C(c2ccccc2)=C1C,test_scaffolds
CC1=C(c2ccccc2)S(=O)(=O)N=C1NCCC(C)C,test_scaffolds
COCCNC1=NS(=O)(=O)C(c2ccccc2)=C1C,test_scaffolds
O=C(Cn1ncn2nc(-c3cccs3)cc2c1=O)N1CCCCC1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(OC(F)F)cc2)cc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)Cn2ncn3cccc3c2=O)CC1,test_scaffolds
O=C(Cn1ncn2cccc2c1=O)N1CCc2ccccc21,test_scaffolds
CC1CCCCN1C(=O)Cn1ncn2cccc2c1=O,test_scaffolds
CCCN1CCN(C(=O)Cn2ncn3cccc3c2=O)CC1,test_scaffolds
CCN1CCN(C(=O)Cn2ncn3cccc3c2=O)CC1,test_scaffolds
O=C(Cn1ncn2cccc2c1=O)NC1CCCC1,test_scaffolds
CC1CCC(NC(=O)Cn2ncn3cccc3c2=O)CC1,test_scaffolds
CC1CCCCC1NC(=O)Cn1ncn2cccc2c1=O,test_scaffolds
CC1CCCC(NC(=O)Cn2ncn3cccc3c2=O)C1C,test_scaffolds
O=C(Cn1ncn2cccc2c1=O)NCCN1CCOCC1,test_scaffolds
CCCN1CCN(C(=O)Cn2nc(C)n3cccc3c2=O)CC1,test_scaffolds
Cc1nn(CC(=O)N2CC(C)CC(C)C2)c(=O)c2cccn12,test_scaffolds
O=C(c1noc2c1COc1ccccc1-2)N1CCCCCC1,test_scaffolds
CCCC(=O)Nc1nnc(S(=O)(=O)N2CCOCC2)s1,test_scaffolds
CN1CCOc2ccc(S(=O)(=O)NC3CCCC3)cc21,test_scaffolds
COc1ccc(CCNC(=O)CC2Oc3ccccc3NC2=O)cc1,test_scaffolds
CCCNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)o1,test_scaffolds
COCc1nnc(Sc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)n1N,test_scaffolds
COCc1nnc(SCC(=O)NC2CCCc3ccccc32)n1N,test_scaffolds
CC1CN(Cc2nc(Cc3ccccc3Cl)no2)CC(C)O1,test_scaffolds
Cc1ccc(NC2CCCN(Cc3cnc[nH]3)C2)cc1C,test_scaffolds
Cc1noc(C)c1-c1ccc(C(O)CN2CCOCC2)cc1,test_scaffolds
Cc1cc(NC(=O)Cn2ncc(N3CCCCC3)cc2=O)ccc1F,test_scaffolds
CC(=O)c1cccc(CN2CCCC(N3CCOCC3)C2)c1,test_scaffolds
COc1ccccc1-n1cc(C(C)NC(=O)c2ccno2)cn1,test_scaffolds
CC(NC(=O)CNS(=O)(=O)c1cccs1)c1cnn(C)c1,test_scaffolds
CCc1csc(CNC(=O)c2ccc(N(C)C(C)C)nc2)n1,test_scaffolds
CN(CCc1cn[nH]c1)Cc1nc(-c2ccc(Cl)cc2)no1,test_scaffolds
Cc1cc(C)nc(CCNC(=O)c2cn(CC3CCCCC3)nn2)n1,test_scaffolds
Cc1nc(CNC(=O)CCc2nnc(-c3ccsc3)o2)sc1C,test_scaffolds
CN(Cc1noc(C2CC2)n1)C(=O)c1ccccc1N1CCCC1,test_scaffolds
CCc1noc(NCc2cc(F)ccc2F)c1C,test_scaffolds
Cc1ccc(Cn2nc(C)c(C(=O)NCc3cccs3)c2C)cc1,test_scaffolds
O=C(Cc1ccc(OC(F)F)cc1)NCc1ccccc1F,test_scaffolds
CC(=O)N1CCCC1c1nc(-c2ccc(C)cc2C)no1,test_scaffolds
O=C(c1cccs1)C1CCCN(C(=O)c2cnc[nH]2)C1,test_scaffolds
CC(=O)N1CCC(N2CCOC(CCCc3ccccc3)C2)CC1,test_scaffolds
C=C(C)CNC(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
CC(c1cccs1)N(C)Cc1nc(C2CC2)no1,test_scaffolds
CN(Cc1ccsc1)C(=O)c1ccc2[nH]nnc2c1,test_scaffolds
CC(=O)c1cc(CN2CCc3onc(-c4ccccc4)c3C2)cs1,test_scaffolds
COc1ccc(CN(C)C(=O)CC2Oc3ccccc3NC2=O)cc1,test_scaffolds
COC(=O)c1cc(C)nc2c(-c3cccc(C)c3)c(C)nn12,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CN2Cc3ccccc3C2=O)c1,test_scaffolds
CC1CCCCN1C(=O)COCc1cc(-c2cccs2)on1,test_scaffolds
Cc1ccnn1-c1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
COc1ccc(-c2noc(N3CCCCC3)n2)cc1OC,test_scaffolds
CCCc1nc(SC)ncc1C(=O)Nc1ccc(OC)c(OC)c1,test_scaffolds
Cc1nc2cccnc2n1-c1cccc(C(=O)NCc2cccnc2)c1,test_scaffolds
COc1ccc(CN(C)C(=O)c2cc3c(s2)CCC3)c(OC)c1,test_scaffolds
O=C1COc2cc(-c3c(NCC4CCCO4)c(=O)c3=O)ccc2N1,test_scaffolds
COC(=O)c1cccc(CN2CCc3ccccc3C2)c1,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2Cc1ccc(C(=O)NC(C)C)cc1,test_scaffolds
CCCCNC(=O)c1ccc(CN2C(=O)CCn3nc(C)cc32)cc1,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)CN1CCOCC1)CC2,test_scaffolds
Cc1noc2ncn(CC(=O)NCCC(C)C)c(=O)c12,test_scaffolds
CCOC(=O)c1c(C)oc2ncnc(NCc3ccc(CC)cc3)c12,test_scaffolds
CCOC(=O)c1c(C)oc2ncnc(NCc3ccccc3)c12,test_scaffolds
CCCN(CCC)C(=O)c1c(C)oc2ncn(CC(C)C)c(=O)c12,test_scaffolds
CCC(C(=O)NCc1ccc(F)cc1)N1C(=O)CCn2nc(C)cc21,test_scaffolds
CCC(C(=O)NCc1ccccc1F)N1C(=O)CCn2nc(C)cc21,test_scaffolds
CCC(C(=O)NCCc1cccs1)N1C(=O)CCn2nc(C)cc21,test_scaffolds
CCC(C(=O)NCc1ccccc1C)N1C(=O)CCn2nc(C)cc21,test_scaffolds
CCC(C(=O)NCc1cccc(F)c1)N1C(=O)CCn2nc(C)cc21,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2CCCC(=O)NCCc1cccs1,test_scaffolds
Cc1ccc(NC(=O)N2CCCn3nc(C)cc32)c(Cl)c1,test_scaffolds
Cc1cc2n(n1)CCCN2C(=O)Nc1cc(Cl)ccc1C,test_scaffolds
Cc1cc2n(n1)CCCN2C(=O)Nc1ccccc1Br,test_scaffolds
CCOc1ccc(NC(=O)N2CCCn3nc(C)cc32)cc1,test_scaffolds
Cc1cc2n(n1)CCCN2C(=O)Nc1cccc(Cl)c1C,test_scaffolds
Cc1cc2n(n1)CCCN2C(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1cc2n(n1)CCCN2C(=O)Nc1cc(F)ccc1F,test_scaffolds
Cc1cc2n(n1)CCCN2C(=O)Nc1ccc(Br)c(C)c1,test_scaffolds
Cc1ccc(CNC(=O)N2CCCn3nc(C)cc32)cc1,test_scaffolds
CSc1cccc(NC(=O)N2CCCn3nc(C)cc32)c1,test_scaffolds
Cc1noc2ncnc(N3CCC(C(=O)N4CCCCCC4)CC3)c12,test_scaffolds
Cc1cccc(NC(=O)c2cc3ccccn3n2)n1,test_scaffolds
Cc1ccccc1C(=O)NCC(c1ccsc1)N1CCOCC1,test_scaffolds
O=C(NCC(c1ccsc1)N1CCOCC1)NC1CCCCC1,test_scaffolds
Cc1cccc(C(=O)NCC(c2ccsc2)N2CCOCC2)c1,test_scaffolds
Cc1ccc(C(=O)NCC(c2ccsc2)N2CCOCC2)cc1,test_scaffolds
O=C(Cn1nc(-c2cccs2)oc1=O)NC1CC1,test_scaffolds
Cc1cc(=O)n2nc(CN3CCN(c4ccccc4)CC3)sc2n1,test_scaffolds
CC(=O)c1ccc(OC(=O)C2(C#N)CCCC2)cc1,test_scaffolds
COc1cccc(NC(=O)CN(C)C(=O)CN2CC(C)OC(C)C2)c1,test_scaffolds
CC1CN(Cc2nc3c(oc4ccccc43)c(=O)[nH]2)CC(C)O1,test_scaffolds
CCc1ccccc1NC(=O)CNC(=O)CN1CC(C)OC(C)C1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)CN2CC(C)OC(C)C2)c1,test_scaffolds
CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1NCCC(C)C,test_scaffolds
CCOCCCNC1=NS(=O)(=O)C(c2ccc(F)cc2)=C1C,test_scaffolds
CC(Sc1nccn1C)C(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(OC)c(Cl)c(OC)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(OC)c(Cl)c2)s1,test_scaffolds
CCOc1ccc(Br)cc1C(=O)Nc1nnc(C)s1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C)s2)cc1Cl,test_scaffolds
CCc1nnc(NC(=O)c2ccc(NC(=O)CC(C)C)cc2)s1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(NC(=O)CC(C)C)cc2)s1,test_scaffolds
O=C(c1ccc(-n2ccc3ccccc32)s1)N1CCOCC1,test_scaffolds
O=C(NC1CC1)c1cnc2sc(N3CCCC3)nn2c1=O,test_scaffolds
O=C(CCC(=O)N1CC2CCCN2c2ccccc21)NC1CC1,test_scaffolds
CN(CC(=O)Nc1ccccc1)S(=O)(=O)c1cccc(Cl)c1,test_scaffolds
Cc1nnc(NC(=O)c2ccccc2OC(F)F)s1,test_scaffolds
Cc1cc(-c2ccc(S(=O)(=O)NCc3cccs3)s2)[nH]n1,test_scaffolds
CCOC(=O)c1noc2ncnc(NCCc3ccc(Cl)cc3)c12,test_scaffolds
CCOC(=O)c1noc2ncnc(NC3CCCc4ccccc43)c12,test_scaffolds
CCOC(=O)c1noc2ncnc(NCCc3ccsc3)c12,test_scaffolds
CCOC(=O)c1noc2ncnc(NCCc3ccccc3)c12,test_scaffolds
CCOC(=O)c1noc2ncnc(Nc3ccc4c(c3)OCO4)c12,test_scaffolds
C=CCNC(=O)CNC1=NS(=O)(=O)C(c2ccc(C)c(C)c2)=C1C,test_scaffolds
O=C(NCCCc1ccccn1)c1ccc(N2CCCOCC2)nc1,test_scaffolds
Cn1nc(C(=O)N2CCc3ccccc32)c2c1-c1ccsc1CC2,test_scaffolds
CN(Cc1cnc2ccccc2n1)C(=O)c1cnc2ccccc2n1,test_scaffolds
Fc1ccc(CSc2nc3ncccc3o2)cc1,test_scaffolds
O=C(CSc1nc2ncccc2o1)NCCCc1ccccc1,test_scaffolds
O=C(CSc1nc2ncccc2o1)NCc1ccc(Cl)cc1,test_scaffolds
COc1ccc(CNC(=O)CSc2nc3ncccc3o2)cc1,test_scaffolds
O=C1CC(c2nc(CCc3ccccc3)no2)CN1,test_scaffolds
Cc1csc(CNC(=O)CC=Cc2ccccc2)n1,test_scaffolds
CC(c1nc(-c2ccc(CO)cc2)no1)n1cccn1,test_scaffolds
CC(=O)c1[nH]c(C)c(C(=O)N(Cc2nccs2)C2CC2)c1C,test_scaffolds
Cc1ccoc1C(=O)N1CCC(n2cc(-c3ccsc3)nn2)CC1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)N(C)Cc3ccon3)cc2)n1,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)NC1CCCOC1,test_scaffolds
O=C(NC1CCCC1)C1CCCN(c2nc3cccnc3s2)C1,test_scaffolds
Cc1ncc(CN2CCOC(CC3CCCCC3)C2)cn1,test_scaffolds
CCOC(=O)C1CCN(c2nc(-c3cccc(OC)c3)no2)CC1,test_scaffolds
O=C(CC(c1cccs1)n1cccc1)NCc1ccco1,test_scaffolds
O=C(CC(c1cccs1)n1cccc1)N1CCC2(CC1)OCCO2,test_scaffolds
CCc1csc(CNC(=O)c2ccc(N(C)CC)nc2)n1,test_scaffolds
CCOC(=O)C1CCN(C(=O)CC(c2ccco2)n2cccc2)CC1,test_scaffolds
O=C(NCCc1ccc(F)cc1)c1cc(CN2CCOCC2)on1,test_scaffolds
COc1ccc(C(CC(=O)NCc2cccs2)n2cccc2)cc1,test_scaffolds
CN(CC1Cc2ccccc2O1)C(=O)c1ccc(=O)n(C)n1,test_scaffolds
O=C(CC(c1cccc(F)c1)n1cccc1)N1CCc2ccccc21,test_scaffolds
CNc1ccc(C(=O)N2CCC(CCn3cccn3)CC2)cn1,test_scaffolds
O=C(CC(c1cccc(F)c1)n1cccc1)NCc1cccs1,test_scaffolds
Cc1cc(CNC(=O)c2ccccc2-c2nccn2C)no1,test_scaffolds
Cc1n[nH]c(C)c1CCN(C)Cc1nc(-c2ccc(Cl)cc2)no1,test_scaffolds
COc1cccc(C(CC(=O)N2CCc3ccccc32)n2cccc2)c1,test_scaffolds
Cc1cc(C)nc(CCNC(=O)CN2CCCC2=O)n1,test_scaffolds
COc1cccc(C(CC(=O)NCc2cccs2)n2cccc2)c1,test_scaffolds
COc1ccc(C(=O)N2CCNC(=O)C2Cc2ccccc2)cc1F,test_scaffolds
CCc1csc(CNC(=O)c2ccc(N3CCC(O)C3)nc2)n1,test_scaffolds
Cc1cc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)no1,test_scaffolds
CCC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
CC(C)(C)C(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
CCCC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
O=C(Cc1ccc2c(c1)OCO2)Nc1ccc2ncsc2c1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3ncsc3c2)nn1C,test_scaffolds
O=C(Nc1nnc(-c2ccno2)o1)c1ccc(-c2ccccc2)cc1,test_scaffolds
Cc1ccc(O)c(NC(=O)CCOc2ccccc2)c1,test_scaffolds
O=C(Nc1ccccc1O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
Cc1ccc(O)c(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
O=C(Nc1cc(Cl)ccc1O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
Cc1ccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c(O)c1,test_scaffolds
COc1ccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)cc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
COc1cccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
CCc1[nH]c(C(=O)N(C)Cc2ccccc2)c(C)c1C(=O)OC,test_scaffolds
O=C(NCCC1=CCCCC1)C1CCCN1C(=O)c1cccs1,test_scaffolds
Cc1c(NC(=O)C2CC2)cccc1C(=O)Nc1nccs1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCC(C)CC2)c1,test_scaffolds
CC1CCN(C(=O)CCNS(=O)(=O)c2cccc(Cl)c2)CC1,test_scaffolds
CC1CCN(C(=O)CCNS(=O)(=O)c2ccccc2Cl)CC1,test_scaffolds
O=C(CCCc1nc2ccccc2c(=O)[nH]1)N1CCCC1,test_scaffolds
CC(=O)Nc1cc(C)ccc1NC(=O)C1CCCCC1,test_scaffolds
O=C(NC1CCCCC1)c1ccc(=O)n(CCOc2ccccc2)n1,test_scaffolds
Cc1cc(NC(=O)c2ccoc2C)ccc1NC(=O)Cc1ccccc1,test_scaffolds
O=C(Nc1cccc(O)c1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
O=C(c1ccc2ccccc2n1)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1c(NC(=O)c2cccnc2)cccc1NC(=O)c1ccco1,test_scaffolds
COC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1N,test_scaffolds
CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O,test_scaffolds
FC(F)(F)c1cnc(NCCN2CCOCC2)c(Cl)c1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)N=c2[nH]c(C)cs2)c1,test_scaffolds
COc1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1,test_scaffolds
COc1ccc(C(=O)NCc2cc(-c3ccccc3)on2)cc1,test_scaffolds
COc1ccccc1OCC(=O)NCc1cc(-c2ccccc2)on1,test_scaffolds
COc1cccc(OCC(=O)NCc2cc(-c3ccccc3)on2)c1,test_scaffolds
COc1ccc(OCC(=O)NCc2cc(-c3ccccc3)on2)cc1,test_scaffolds
COC(=O)c1ccccc1C(=O)NCc1cc(-c2ccccc2)on1,test_scaffolds
O=C(CC(c1ccccc1)n1cccc1)N1CCc2ccccc21,test_scaffolds
COc1ccccc1C(CC(=O)NCc1cccs1)n1cccc1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCn2cccc2)cc1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CCn1cccc1,test_scaffolds
COc1ccccc1N1CCN(C(=O)CCn2cccc2)CC1,test_scaffolds
COc1cccc(N2CCN(C(=O)CCn3cccc3)CC2)c1,test_scaffolds
CC(=O)c1ccc(N2CCN(C(=O)CCn3cccc3)CC2)cc1,test_scaffolds
O=C(CCn1cccc1)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCc1cccc(C)c1NC(=O)CCn1cccc1,test_scaffolds
O=C(CCn1cccc1)Nc1ccc(F)c(Cl)c1,test_scaffolds
O=C(CCn1cccc1)Nc1ccc(F)cc1Cl,test_scaffolds
Cc1ccc(NC(=O)CCn2cccc2)cc1N(C)C,test_scaffolds
CCCN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)C2Cc3ccccc3N2C(C)=O)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)C1Cc2ccccc2N1C(C)=O,test_scaffolds
CCOc1nc2cccnc2n(Cc2ccc(C)cc2)c1=O,test_scaffolds
CCOc1nc2cccnc2n(Cc2cc(C)ccc2C)c1=O,test_scaffolds
COC(=O)c1ccc(CN2C(=O)CSc3ncccc32)cc1,test_scaffolds
O=C(NC1CCCCC1)N1CCC(n2nnc3cccnc32)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2nc3ccc(C)cc3o2)CC1,test_scaffolds
Cc1ccc2nc(CN3CCN(S(C)(=O)=O)CC3)oc2c1,test_scaffolds
CCOC(=O)CC1COc2ccccc2N1Cc1ccccc1,test_scaffolds
Cc1csc(CNC(=O)c2cn3c(C)cccc3n2)n1,test_scaffolds
Cc1csc(CNC(=O)c2c(C)oc(C)c2C)n1,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)Nc1ccccc1,test_scaffolds
O=C(CCc1nc(-c2ccccc2)no1)Nc1ccccn1,test_scaffolds
CC(=O)c1sc(NC(=O)Cn2c(=O)oc3ccccc32)nc1C,test_scaffolds
CC1=NC(NC(=O)C(C)C)(C(F)(F)F)C(=O)N1CC1CCCO1,test_scaffolds
CC1=NC(NC(=O)c2cccs2)(C(F)(F)F)C(=O)N1C(C)C,test_scaffolds
CCCN1C(=O)C(NC(=O)c2cccs2)(C(F)(F)F)N=C1C,test_scaffolds
CC1=NC(NC(=O)C(C)(C)C)(C(F)(F)F)C(=O)N1CC1CCCO1,test_scaffolds
O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCOCC1,test_scaffolds
COc1ccccc1NC(=O)c1cnc(N(C)C)nc1,test_scaffolds
Cc1ccc(F)cc1NC(=O)c1cnc(N(C)C)nc1,test_scaffolds
COc1cc(NC(=O)c2cnc(N(C)C)nc2)cc(OC)c1OC,test_scaffolds
O=C(NCCCc1ccco1)c1cnc(N2CCCC2)nc1,test_scaffolds
COc1cc(NC(=O)c2cnc(N(C)C)nc2C)cc(OC)c1OC,test_scaffolds
N#CCSc1nc(=O)cc(N)n1-c1ccccc1,test_scaffolds
Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
NC(=O)c1nc(-c2ccccn2)nc2c1[nH]c(=O)n2-c1ccccc1,test_scaffolds
CNc1snc(C)c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
NC(=O)Cc1csc(NC(=O)C2CC3CCCC(C2)C3=O)n1,test_scaffolds
CNc1snc(C)c1C(=O)Nc1nc(CC(N)=O)cs1,test_scaffolds
NC(=O)Cc1csc(NC(=O)c2occc2-c2ccccc2)n1,test_scaffolds
Cc1cc2[nH]c(=O)[nH]c2cc1NC(=O)Cc1ccccc1,test_scaffolds
Cc1cc2[nH]c(=O)[nH]c2cc1NC(=O)CCc1ccccc1,test_scaffolds
COc1ccc(CC(=O)Nc2cc3[nH]c(=O)[nH]c3cc2C)cc1OC,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)c1,test_scaffolds
O=C(Cc1coc2cc3c(cc12)CCC3)NCCCN1CCCC1=O,test_scaffolds
COc1ccc(CNC(=O)c2ncoc2-c2cccc(C)c2)cc1,test_scaffolds
CC(=O)c1cccc(OCC(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
COc1cc(C)ccc1OCC(=O)N1CCC(C(N)=O)CC1,test_scaffolds
COc1ccccc1CNC(=O)c1ncoc1-c1cccc(C)c1,test_scaffolds
Cc1cccc(C)c1OCC(=O)N1CCC(C(N)=O)CC1,test_scaffolds
Cc1ccc2c(CC(=O)NCCc3ccccn3)coc2c1,test_scaffolds
CCc1ccc2c(CC(=O)NCCc3ccccn3)coc2c1,test_scaffolds
COc1ccc2c(CC(=O)NCCc3ccccn3)coc2c1,test_scaffolds
CN(Cc1ccco1)C(=O)C1CCN(c2ccc(Cl)cc2)C1=O,test_scaffolds
CCc1nnsc1C(=O)NCC1(c2ccccc2)CC1,test_scaffolds
CC1CN(C(C)(C)CNC(=O)Cc2cccc(F)c2)CC(C)O1,test_scaffolds
COc1ccccc1CC(=O)NCC(C)(C)N1CC(C)OC(C)C1,test_scaffolds
COC(=O)c1sccc1NC(=O)N1CCn2cccc2C1C,test_scaffolds
COC(=O)c1sccc1NC(=O)N1CCn2cccc2C1C(C)C,test_scaffolds
CC1CN(C(C)(C)CNC(=O)C2CC=CCC2)CC(C)O1,test_scaffolds
CC(=O)NCCC(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
COc1ccc(CC(=O)NCC(C)(C)N2CC(C)OC(C)C2)cc1,test_scaffolds
CC1CN(C(C)(C)CNC(=O)Cc2ccc(Cl)cc2)CC(C)O1,test_scaffolds
COc1cccc(CC(=O)NCC(C)(C)N2CC(C)OC(C)C2)c1,test_scaffolds
Cc1ccccc1CC(=O)NCC(C)(C)N1CC(C)OC(C)C1,test_scaffolds
CC1CN(C(C)(C)CNC(=O)CCc2ccco2)CC(C)O1,test_scaffolds
O=C(CC1C=CCC1)NCCCc1nc2ccccc2[nH]1,test_scaffolds
CNc1snc(C)c1C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1,test_scaffolds
Cc1cc(CNC(=O)CNC(=O)c2ccc3c(c2)OCO3)ccc1F,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N(Cc1ccc(F)cc1)C1CC1,test_scaffolds
CC(NC(N)=O)C(=O)N1CCC(CCc2ccccc2)CC1,test_scaffolds
CC(C)C(NC(N)=O)C(=O)N1CCC(CCc2ccccc2)CC1,test_scaffolds
O=C(NCCc1ccc(-n2cccn2)cc1)C1CCCO1,test_scaffolds
CCc1nnsc1C(=O)NCCc1ccc(-n2cccn2)cc1,test_scaffolds
CCOc1ccc(CCC2CCN(C(=O)C(C)NC(N)=O)CC2)cc1,test_scaffolds
COc1ccccc1-n1nnnc1SCc1ccccc1F,test_scaffolds
COc1ccccc1-n1nnnc1SC1CCCCC1=O,test_scaffolds
O=C1OCCC1Sc1nnc(-c2cccnc2)o1,test_scaffolds
COC(=O)C(C)Sc1nnc(-c2cccnc2)o1,test_scaffolds
COc1ccccc1NC(=O)Nc1nc2c(s1)CCCC2,test_scaffolds
COc1ccc(NC(=O)Nc2nc3c(s2)CCCC3)c(OC)c1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)Nc1nc2c(s1)CCCCC2,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)N(C)c2ccccc2)n1N,test_scaffolds
Cc1cccc(NC(=O)CSc2nnc(-c3ccoc3C)n2N)c1,test_scaffolds
Cc1ccccc1NC(=O)CSc1nnc(-c2ccoc2C)n1N,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2N)cc1,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1N,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)Nc2ccc(F)cc2)n1N,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2F)n1N,test_scaffolds
CC1CN(CC(=O)NCc2cccnc2)c2ccccc2S1,test_scaffolds
CC(=O)c1ccc(N2CCN(c3cnc4ccccc4n3)CC2)cc1,test_scaffolds
O=C(CSc1nc(-c2ccccc2Cl)n[nH]1)NCc1ccco1,test_scaffolds
Cc1ccc(-n2nnnc2CNC(=O)c2cc3ccccc3o2)cc1C,test_scaffolds
O=C(NC1COc2ccccc2C1)N1CCC2(CC1)OCCO2,test_scaffolds
COc1ccc2c(c1)CC(NC(=O)N1CCC3(CC1)OCCO3)CO2,test_scaffolds
O=C1CCSc2c1cccc2C(=O)N1CC=C(c2ccccc2)CC1,test_scaffolds
O=C1CCSc2c1cccc2C(=O)NCCCc1ccccc1,test_scaffolds
COc1ccc2nc3oc(C(=O)NC4CCCC4)cc3cc2c1,test_scaffolds
Cc1nc(-c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)co1,test_scaffolds
Cc1nc(-c2ccc(S(=O)(=O)Nc3cccc(F)c3)cc2)co1,test_scaffolds
Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)co1,test_scaffolds
Cc1nc(-c2ccc(S(=O)(=O)Nc3cccc(C#N)c3)cc2)co1,test_scaffolds
Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(C)c(F)c3)cc2)co1,test_scaffolds
Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(F)cc3C)cc2)co1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)cc1,test_scaffolds
Cc1cccc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c1,test_scaffolds
COc1ccccc1NS(=O)(=O)c1ccc(-c2coc(C)n2)cc1,test_scaffolds
Cc1nc(-c2ccc(S(=O)(=O)Nc3ccccc3)cc2)co1,test_scaffolds
COc1ccc(-c2nnc(SCC(=O)N3CCCC3)s2)cc1,test_scaffolds
CC1(C)C(=O)N(CC(=O)NC2CCCC2)c2ccccc21,test_scaffolds
O=c1c2ccccc2ncn1Cc1noc(-c2ccc(Cl)cc2)n1,test_scaffolds
CCOc1ccc(-c2nc(Cn3cnc4ccccc4c3=O)no2)cc1,test_scaffolds
O=c1c2ccccc2ncn1Cc1noc(-c2ccccc2)n1,test_scaffolds
O=c1c2ccccc2ncn1Cc1noc(-c2cccc(Cl)c2)n1,test_scaffolds
O=C(CSc1nccn1C1CCCC1)Nc1ccc(F)cc1,test_scaffolds
O=C(CSc1nccn1C1CCCC1)Nc1ccc(F)cc1F,test_scaffolds
COc1ccc(NC(=O)CSc2nccn2C2CCCC2)cc1,test_scaffolds
O=C(CC1CCCC1)N1CCC(c2ccncc2)CC1,test_scaffolds
COc1ccc(SC(C)C(=O)NC2CCCc3ccccc32)cc1,test_scaffolds
COc1ccc(SCc2nnc(-c3cccs3)o2)cc1,test_scaffolds
CC(Sc1nncs1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cnc(C)cn2)c(OC)c1,test_scaffolds
O=C1CC(C(=O)N2CCc3sccc3C2)CN1Cc1ccco1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(NC(C)=O)cc2)cc1F,test_scaffolds
CCC(C)C(NC(N)=O)C(=O)Nc1cnc2ccccc2c1,test_scaffolds
CC(C)C(NC(N)=O)C(=O)Nc1cnc2ccccc2c1,test_scaffolds
CC(=O)NC(C(=O)Nc1cnc2ccccc2c1)C(C)C,test_scaffolds
COc1cc(CC(=O)Nc2cnc3ccccc3c2)ccc1C,test_scaffolds
Cc1ccc(OCCC(=O)Nc2cccc(C(=O)N(C)C)c2)cc1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(C(=O)N(C)C)c2)c2ccccc2n1,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
O=C(Cc1ccccc1)Nc1cccc(C(=O)Nc2cccc(O)c2)c1,test_scaffolds
O=C(Nc1ccc(C(=O)Nc2nccs2)cc1)c1cccc(F)c1,test_scaffolds
CN(C)c1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cn1,test_scaffolds
COc1ccccc1CCC(=O)NCC1CCCO1,test_scaffolds
CSc1ccc(C2N=C(N)Nc3nc(=O)c4ccccc4n32)cc1,test_scaffolds
CCOc1ccc(C2N=C(N)Nc3nc(=O)c4ccccc4n32)cc1,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)Nc2cccc(F)c2)n1N,test_scaffolds
O=C(Nc1ccc(C(=O)NC2CCCCC2)cc1)c1ccc(=O)[nH]c1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)NC(C)CCc1ccccc1,test_scaffolds
Cc1cc(C)c2c(n1)SCC(=O)N2CC(=O)N1CCCCCC1,test_scaffolds
Cc1nonc1NC(=O)C1COc2ccccc2O1,test_scaffolds
Cc1ccc2[nH]cc(NC(=O)N3CC=CCC3)c(=O)c2c1,test_scaffolds
C=CCN1C=C(OC(=O)c2ccccn2)c2ccccc2S1(=O)=O,test_scaffolds
Cn1cccc1C(CNC(=O)c1ccco1)N1CCc2ccccc2C1,test_scaffolds
CC1(C(=O)NCc2ccccc2)CCN(C(=O)c2cccs2)CC1,test_scaffolds
O=C(Nc1ccc(-c2cc3ccccc3[nH]2)cc1)c1cnccn1,test_scaffolds
O=C(C1Cc2ccccc2N1C(=O)c1ccccc1)N1CCCCC1,test_scaffolds
C=CCN1CCN(C2CCN(C(=O)OC(C)(C)C)CC2)C(=O)C1=O,test_scaffolds
COc1cc(OC)cc(C(=O)n2c(=O)oc3ccc(Cl)cc32)c1,test_scaffolds
COc1cc(C(=O)n2c(=O)oc3cc(C)ccc32)cc(OC)c1OC,test_scaffolds
Cc1ccc2c(c1)oc(=O)n2C(=O)c1ccccc1,test_scaffolds
COc1cccc(C(=O)n2c(=O)oc3cc(Cl)ccc32)c1,test_scaffolds
COc1cc(OC)cc(C(=O)n2c(=O)oc3cc(Cl)ccc32)c1,test_scaffolds
Cc1ccc(-n2nc(C(=O)N3CCCC3)c(=O)n(C)c2=O)cc1,test_scaffolds
CCN(C(=O)Cn1c(C(=O)OC)cc2ccsc21)c1ccccc1,test_scaffolds
COC(=O)c1cc2ccsc2n1CC(=O)Nc1ccccc1F,test_scaffolds
COC(=O)c1cc2occc2n1CC(=O)c1ccccc1,test_scaffolds
Cc1nn(CC(=O)NC2CCCc3ccccc32)c2ccccc12,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2CC(=O)NCc1cccc(Cl)c1,test_scaffolds
Cc1nc(-n2cccc2)sc1C(=O)N1CCOCC1,test_scaffolds
Cc1cc(=O)n2nc(N3CCCC3C(=O)N3CCOCC3)sc2n1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2cc(C)cc(C)c2)c1C,test_scaffolds
Cc1nnc(NCCO)c2c1nnn2Cc1ccccc1Cl,test_scaffolds
Cc1nnc(NCCCO)c2c1nnn2Cc1ccccc1Cl,test_scaffolds
Cc1cccc2c(=O)c(NC(=O)NCCC(C)c3ccco3)c[nH]c12,test_scaffolds
OCC(O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
Cc1ccc(F)cc1NC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
Cc1nnc(NC(=O)c2cn(-c3ccc(F)cc3)nn2)s1,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)NCCc1c[nH]c2ccccc12,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NC(c1ccc(Cl)cc1)C1CC1,test_scaffolds
COc1cc(C(=O)NCCc2ccccn2)cc2c1OCCO2,test_scaffolds
Cc1ccnn1-c1ccc(C(=O)NCCc2ccccn2)cc1,test_scaffolds
NC(=O)Nc1cccc(C(=O)NCCCc2ccccc2)c1,test_scaffolds
NC(=O)NCc1ccc(C(=O)NCCCc2ccccc2)cc1,test_scaffolds
COCC(C)NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)o1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cnc(C)cn2)cc1OC,test_scaffolds
CC(C)(C)C(=O)N1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
COc1cc(CC(=O)N(C)Cc2ccccc2F)cc(OC)c1OC,test_scaffolds
CC(CCc1ccccc1)NC(=O)Cn1ccc(C(F)(F)F)n1,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2cnn(C)c2)cc1OC,test_scaffolds
COC(=O)c1ccc(CCNC(=O)C2CCCO2)cc1,test_scaffolds
COC(=O)c1ccc(CCNC(=O)c2cnc(C)cn2)cc1,test_scaffolds
COC(=O)CC(NC(=O)c1cc(Cl)ccn1)c1cccs1,test_scaffolds
Cc1oc2nc[nH]c(=O)c2c1C(=O)NC(C)CCC(C)C,test_scaffolds
COc1ccc(OC)c(C2CCCN2C(=O)c2cccs2)c1,test_scaffolds
COc1ccc(OC)c(C2CCCN2C(=O)c2cccc(C)c2)c1,test_scaffolds
CC(C)C(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
CC(C)(C)C(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
CCOc1ccc(CC(=O)Nc2ncccn2)cc1,test_scaffolds
CN(CC(=O)Nc1ncccn1)S(=O)(=O)c1cccs1,test_scaffolds
CC1Oc2ccccc2N(CCC(=O)Nc2ncccn2)C1=O,test_scaffolds
COc1cc(C(=O)Nc2nncs2)ccc1OC(F)F,test_scaffolds
Cc1cc(OCC(=O)Nc2nncs2)ccc1C(C)C,test_scaffolds
CCOc1ccc(OCC(=O)Nc2nncs2)cc1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nncs2)c1,test_scaffolds
O=C(Nc1nncs1)c1cc2c(s1)-c1ccccc1OC2,test_scaffolds
Cc1csc(SCc2ccc(C(=O)Nc3nncs3)cc2)n1,test_scaffolds
O=C(CCCc1cccs1)Nc1nncs1,test_scaffolds
COc1ccc(Br)c(C(=O)Nc2nncs2)c1,test_scaffolds
O=C(COc1ccc(Cl)cc1Br)Nc1nncs1,test_scaffolds
O=C(COc1ccc(F)cc1Br)Nc1nncs1,test_scaffolds
CSc1ccccc1C(=O)Nc1nncs1,test_scaffolds
COc1cc(C)ccc1OCC(=O)Nc1nncs1,test_scaffolds
Cc1cccc(C)c1OCC(=O)Nc1nncs1,test_scaffolds
CC(Oc1ccc(Br)cc1)C(=O)Nc1nncs1,test_scaffolds
CCCOc1ccccc1OCC(=O)Nc1nncs1,test_scaffolds
O=C(COc1ccc(F)cc1)Nc1nncs1,test_scaffolds
COc1cc(C(=O)Nc2nncs2)cc(Cl)c1OCC(C)C,test_scaffolds
CCOc1ccc(C(=O)Nc2nncs2)cc1OC,test_scaffolds
Cc1ccc(OCC(=O)Nc2nncs2)c(C)c1,test_scaffolds
CCCc1cc(C(=O)Nc2nncs2)sc1C,test_scaffolds
CCCOc1c(Cl)cc(C(=O)Nc2nncs2)cc1OC,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
CCc1cc(C(=O)Nc2nncs2)sc1C,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1nncs1,test_scaffolds
CCOc1cc(C(=O)Nc2nncs2)ccc1OC,test_scaffolds
NC(=O)NCc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
O=C(Nc1nncs1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CCCOc1c(Cl)cc(C(=O)Nc2nncs2)cc1OCC,test_scaffolds
CC(C)CCOc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
CC(C)Oc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
COc1cc(C(=O)Nc2nncs2)ccc1OCC(C)C,test_scaffolds
O=C(CCCSc1ccc(Cl)cc1)Nc1nncs1,test_scaffolds
O=C(Nc1nncs1)c1cccc(OC(F)F)c1,test_scaffolds
O=C(Nc1nncs1)c1cccc(Cl)c1Cl,test_scaffolds
O=C(Nc1nncs1)c1cc(Cl)cc(Cl)c1,test_scaffolds
COc1cccc(C(=O)Nc2nncs2)c1OC,test_scaffolds
O=C(CCc1nc2ccccc2s1)Nc1nncs1,test_scaffolds
O=C(COc1ccc(Br)cc1)Nc1nncs1,test_scaffolds
CSc1ccc(Cl)c(C(=O)Nc2nncs2)c1,test_scaffolds
O=C(Nc1nncs1)c1cc(Br)ccc1O,test_scaffolds
O=C(Nc1nncs1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,test_scaffolds
O=C(Nc1nncs1)c1ccc(OC(F)(F)F)cc1,test_scaffolds
CCc1ccc(OCC(=O)Nc2nncs2)cc1,test_scaffolds
CC(C)(C)c1ccc(OCC(=O)Nc2nncs2)cc1,test_scaffolds
O=C(Nc1nncs1)c1ccc2c(c1)OCCO2,test_scaffolds
CC(Oc1ccc(Cl)cc1)C(=O)Nc1nncs1,test_scaffolds
CC(C)(Oc1ccc(F)cc1)C(=O)Nc1nncs1,test_scaffolds
COc1ccc(OC)c(C(=O)Nc2nncs2)c1,test_scaffolds
Cc1cc(C(=O)Nc2nncs2)cc(S(=O)(=O)N(C)C)c1C,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1nncs1,test_scaffolds
O=C(Nc1nncs1)c1ccc(-n2cnc3ccccc3c2=O)cc1,test_scaffolds
O=C(Nc1nncs1)c1ccccc1SCc1cccs1,test_scaffolds
COc1ccc(C(=O)Nc2nncs2)cc1F,test_scaffolds
COc1ccc(C(=O)Nc2nncs2)c(F)c1,test_scaffolds
CC(C)(C)c1ccccc1OCC(=O)Nc1nncs1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
O=C(Nc1nncs1)c1ccc(-n2cccc2)cc1,test_scaffolds
COc1ccc(C(=O)Nc2nncs2)cc1Br,test_scaffolds
O=C(CCN1C(=O)COc2ccccc21)Nc1nncs1,test_scaffolds
O=C(Nc1nncs1)c1cc(F)c(Cl)cc1Cl,test_scaffolds
CC(C)(C)OC(=O)Nc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
COc1c(Cl)cc(C(=O)Nc2nncs2)cc1Cl,test_scaffolds
CC(=O)c1ccc(C(=O)Nc2nncs2)s1,test_scaffolds
COc1cc(C(=O)Nc2nncs2)cc(OC)c1Br,test_scaffolds
O=C(Nc1nncs1)c1cc(Cl)ccc1F,test_scaffolds
O=C(Cn1nnc2ccccc2c1=O)Nc1nncs1,test_scaffolds
CC(=O)NCCc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
CCOc1cc(C#N)ccc1OCC(=O)Nc1nncs1,test_scaffolds
CS(=O)(=O)NCCc1ccc(C(=O)Nc2nncs2)s1,test_scaffolds
CC1Oc2ccccc2N(CCC(=O)Nc2nncs2)C1=O,test_scaffolds
COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1nncs1,test_scaffolds
CCNS(=O)(=O)c1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
CS(=O)(=O)Nc1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)CCC2)Nc1nncs1,test_scaffolds
Cc1noc2nc(C3CC3)cc(C(=O)Nc3nncs3)c12,test_scaffolds
Cc1nc(COc2ccc(C(=O)Nc3nncs3)cc2)no1,test_scaffolds
Cc1cc(C(=O)Nc2nncs2)c2c(C)noc2n1,test_scaffolds
O=C(Nc1nncs1)c1ccc(COCC(F)(F)F)cc1,test_scaffolds
CC(C)c1noc2ncc(C(=O)Nc3nncs3)cc12,test_scaffolds
O=C(Nc1nncs1)c1ccccc1OC(F)F,test_scaffolds
O=C(Nc1nncs1)c1ccc(Cl)cc1F,test_scaffolds
CS(=O)(=O)Nc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
COc1cc(Br)c(OC)c(C(=O)Nc2nncs2)c1,test_scaffolds
CN(C)C(=O)COc1ccccc1C(=O)Nc1nncs1,test_scaffolds
COc1ccccc1NC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
COc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
COCCNc1c(-c2cc(C)c(C)cc2C)c(=O)c1=O,test_scaffolds
COCCCNc1c(-c2cc(C)c(C)cc2C)c(=O)c1=O,test_scaffolds
COc1ccccc1C(=O)NCCC(=O)Nc1cccc2cnccc12,test_scaffolds
O=C(CCCc1cccs1)Nc1cccc2cnccc12,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)Nc1cccc2cnccc12,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1cccc2cnccc12,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1cccc2cnccc12,test_scaffolds
O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1cccc2cnccc12,test_scaffolds
O=C(Cn1nnc2ccccc2c1=O)Nc1cccc2cnccc12,test_scaffolds
O=C(Nc1cccc2cnccc12)C1CC2CCC1C2,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)Nc1cccc2cnccc12,test_scaffolds
O=C(CCNC(=O)NC1CCCCC1)Nc1cccc2cnccc12,test_scaffolds
Cc1nc(CC(=O)OC(C)C(=O)N2CCCc3ccccc32)cs1,test_scaffolds
Cn1ccnc1SCc1nc2cc(Cl)ccc2c(=O)[nH]1,test_scaffolds
Cc1ccc(COC(=O)c2cccc(-n3cnnn3)c2)cc1,test_scaffolds
Cc1cccc(OCCOC(=O)c2cccc(-n3cnnn3)c2)c1,test_scaffolds
CCC(=O)Nc1sc(C(=O)N2CCOCC2)c(C)c1C(=O)OC,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cccc(-n3cnnn3)c2)no1,test_scaffolds
CCCn1nc(C(=O)OCc2ccc(C#N)cc2)ccc1=O,test_scaffolds
CC(=O)Nc1ccc(NC(=O)COC(=O)Cc2csc(C)n2)cc1,test_scaffolds
O=C(OCCOc1ccccc1)c1cccc(-n2cnnn2)c1,test_scaffolds
COc1ccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1,test_scaffolds
O=C(OCc1nc2ccccc2o1)c1ccccc1NCCO,test_scaffolds
CCCNC(=O)CN(C)C(=O)CSc1cc(C)c2ccccc2n1,test_scaffolds
Cc1nnc(NC(=O)CN2CCN(C(=O)c3ccoc3)CC2)s1,test_scaffolds
O=C(CN1CCN(CCO)CC1)Nc1nc2c(s1)CCCC2,test_scaffolds
CCn1nc(C(=O)OCc2nc3ccccc3o2)c2ccccc2c1=O,test_scaffolds
CC=Cc1ccc(OCC(O)CN2CC(C)OC(C)C2)c(OC)c1,test_scaffolds
Cc1nc2ccccc2n1CC(O)COCc1ccccc1F,test_scaffolds
Cc1nc2ccccc2n1CC(O)COCc1ccc(Cl)cc1,test_scaffolds
Oc1ccc(N2CCN(CC(O)COCc3ccco3)CC2)cc1,test_scaffolds
OCc1nc2ccccc2n1CC(O)COCc1ccccc1F,test_scaffolds
OCc1nc2ccccc2n1CC(O)COCc1ccccc1Cl,test_scaffolds
OCc1nc2ccccc2n1CC(O)COCc1ccc(Cl)cc1,test_scaffolds
CCSc1nnc(NC(=O)c2cccc(NC(=O)C3CC3)c2)s1,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(OCC(N)=O)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(OC)c(C)c(OC)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(O)c(Cl)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(CNC(N)=O)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(NC(=O)C3CC3)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(N(C)C)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(NS(C)(=O)=O)c2)s1,test_scaffolds
O=C(CCC(=O)c1ccccc1)Nc1nnc(C2CC2)s1,test_scaffolds
CCc1ccc(C(=O)CCC(=O)Nc2nnc(C3CC3)s2)cc1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)Nc1nnc(C2CC2)s1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)Nc2nnc(C3CC3)s2)cc1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)Nc1nnc(C2CC2)s1,test_scaffolds
O=C(Nc1nnc(C2CC2)s1)c1cc2ccccc2oc1=O,test_scaffolds
COc1ccc(C)cc1C(=O)CCC(=O)Nc1nnc(C2CC2)s1,test_scaffolds
O=C1CC(C(=O)Nc2nnc(C3CC3)s2)c2ccc(F)cc2N1,test_scaffolds
O=C(Nc1nnc(C2CC2)s1)c1cccc2ncccc12,test_scaffolds
CCN1CCc2nc(NC(=O)C(C)NC(=O)c3ccco3)sc2C1,test_scaffolds
CCN1CCc2nc(NC(=O)c3ccsc3)sc2C1,test_scaffolds
CCN1CCc2nc(NC(=O)c3cn4ccc(C)cc4n3)sc2C1,test_scaffolds
CCN1CCc2nc(NC(=O)c3cc(C)sc3C)sc2C1,test_scaffolds
CCN1CCc2nc(NC(=O)CNC(=O)c3ccco3)sc2C1,test_scaffolds
COc1cc(C2OCCO2)c(Br)c(OC)c1OC,test_scaffolds
CC(CC(=O)N1CCCC1)NC(=O)c1ccccc1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccc(F)cc1F,test_scaffolds
COC1C(O)C(CO)OC1n1cc(C)c(=O)[nH]c1=O,test_scaffolds
CCOC1(O)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O,test_scaffolds
COc1cc(C)ccc1OC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
CNS(=O)(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1,test_scaffolds
COc1ccc(CNC(=O)C2(C)CC2(Cl)Cl)cc1OC,test_scaffolds
O=C(Cc1cccs1)OCc1nc(-c2cccs2)no1,test_scaffolds
O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cnccn1,test_scaffolds
O=S(=O)(CCN1CCc2ccccc2C1)c1ccc(Cl)cc1,test_scaffolds
Cc1ccccc1OCC(=O)OCc1nc(-c2cccnc2)no1,test_scaffolds
CN(CCOc1ccccc1)C(=O)c1ccc(-n2cnnn2)cc1,test_scaffolds
Cc1nc(COc2ccc(C(=O)NCc3ccc(C)n3C)cc2)no1,test_scaffolds
O=C1CC(C(=O)NCc2cccs2)c2ccc(F)cc2N1,test_scaffolds
Cc1ccnc2nc(C(=O)OC(C)c3ccc(F)cc3)nn12,test_scaffolds
COCCNC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
COCCCNC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
C=CCNC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
O=C(CCc1ccccc1Cl)NCCc1ccccn1,test_scaffolds
CCCNC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
COCC(C)NC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
CC(=O)Nc1nc(CSc2ccccn2)cs1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)nnn3CC)CC1,test_scaffolds
CCn1nnc2cc(C(=O)N3CCCCC3C)ccc21,test_scaffolds
Cc1nc(COc2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)no1,test_scaffolds
O=C(NC1CCCC1)c1ccc(CSc2ncn[nH]2)cc1,test_scaffolds
O=C(NC1CCCC1)C1CCN(C(=O)c2ccc(F)cc2F)CC1,test_scaffolds
CCN(C(=O)C1CC(=O)N(c2ccccc2)C1)c1ccccc1,test_scaffolds
O=C(Nc1ccc(F)cc1F)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
Cc1ccccc1N1CC(C(=O)Nc2ncccn2)CC1=O,test_scaffolds
Cc1ccccc1N1CC(C(=O)N(C)c2ccccc2)CC1=O,test_scaffolds
Cc1ccccc1N1CC(C(=O)Nc2ccc(F)c(Cl)c2)CC1=O,test_scaffolds
Cc1ccccc1N1CC(C(=O)Nc2ccc(C#N)cc2)CC1=O,test_scaffolds
O=C(Cn1ccccc1=O)NCCCCc1ccccc1,test_scaffolds
O=C(COc1cccc2cccnc12)NC(C1CC1)C1CC1,test_scaffolds
COc1cccc(OC)c1OCC(O)CN1CC(C)OC(C)C1,test_scaffolds
Cc1ccc(N2CC(C(=O)N(C)c3ccccc3)CC2=O)cc1Cl,test_scaffolds
O=C(CN1CCOCC1)Nc1c2c(nc3c1CCC3)CCC2,test_scaffolds
O=C(Cn1cnc2ccccc21)NC(c1ccccc1)C1CC1,test_scaffolds
CCN1CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,test_scaffolds
O=C(COc1ccccc1F)NC(C1CC1)C1CC1,test_scaffolds
CSc1nnc(NC(=O)c2cc(=O)c3cccc(C)c3o2)s1,test_scaffolds
CCSc1nnc(NC(=O)c2cc(=O)c3cccc(C)c3o2)s1,test_scaffolds
CSc1nnc(NC(=O)c2cc(=O)c3cc(F)ccc3o2)s1,test_scaffolds
O=C(Nc1cccc(F)c1)C1CC(=O)N(CCc2ccc(F)cc2)C1,test_scaffolds
CN(C(=O)C1CC(=O)N(CCc2ccc(F)cc2)C1)c1ccccc1,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(CCc3ccc(F)cc3)C2)c1,test_scaffolds
CCCN(CCC)C(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COCCCNC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)N3CCCC3)cc2)no1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)C1(c2ccccc2)CC1,test_scaffolds
Cc1cccc(OCC(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cccc(Cl)c3F)CC2=O)cc1,test_scaffolds
CCC1CCCCN1C(=O)CCNC(=O)c1ccco1,test_scaffolds
O=C(NCCc1ccccc1)C1(c2ccccc2)CC1,test_scaffolds
Cc1nc(CC(=O)NC2CCCc3ccccc32)cs1,test_scaffolds
O=C(NCCc1ccc(F)cc1)C1(c2ccccc2)CC1,test_scaffolds
CC1CCCCN1C(=O)CCNC(=O)c1ccco1,test_scaffolds
CC(=O)Nc1nnc(SCc2nnc(-c3ccccc3C)o2)s1,test_scaffolds
Cn1c(=O)c2[nH]c(-c3cccc(Br)c3)nc2n(C)c1=O,test_scaffolds
COc1ccc(OC)c(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1,test_scaffolds
Cc1ccc(C2NC(=O)c3ccccc3N2C)s1,test_scaffolds
Cc1nc(CC(=O)Nc2nc(-c3ccccn3)cs2)cs1,test_scaffolds
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccc(=O)n(C)n1,test_scaffolds
CCCn1cnc2onc(C(=O)OCC)c2c1=O,test_scaffolds
CCc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)no1,test_scaffolds
CCc1cc(C(=O)Nc2cc(C)nn2-c2ccccc2)no1,test_scaffolds
O=C(NCc1ccncc1)c1nnc(-c2cccnc2)o1,test_scaffolds
Cc1n[nH]c(-n2cnnc2)c1NC(=O)c1ccc(F)cc1,test_scaffolds
O=C1NC(c2ccco2)c2c(-c3ccccc3)n[nH]c21,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)[nH]n1,test_scaffolds
COc1cccc(OCc2cc(=O)n3ccsc3n2)c1,test_scaffolds
Cc1ccc(C)c(OCc2cc(=O)n3ccsc3n2)c1,test_scaffolds
Cc1cn2c(=O)cc(COc3ccccc3)nc2s1,test_scaffolds
Cc1ccc(OCc2cc(=O)n3cc(C)sc3n2)cc1,test_scaffolds
Cc1cccc(OCc2cc(=O)n3cc(C)sc3n2)c1,test_scaffolds
Cc1cn2c(=O)cc(COc3ccccc3C)nc2s1,test_scaffolds
Cc1csc2nc(COc3ccccc3)cc(=O)n12,test_scaffolds
Cc1ccc(OCc2cc(=O)n3c(C)csc3n2)cc1,test_scaffolds
Cc1cccc(OCc2cc(=O)n3c(C)csc3n2)c1,test_scaffolds
Cc1ccccc1OCc1cc(=O)n2c(C)csc2n1,test_scaffolds
COc1cccc(OCc2cc(=O)n3c(C)csc3n2)c1,test_scaffolds
COc1ccc(OCc2cc(=O)n3c(C)csc3n2)cc1,test_scaffolds
CC(=O)Nc1cccc(OCc2cc(=O)n3c(C)csc3n2)c1,test_scaffolds
O=C(NC1CCOc2ccccc21)c1ccc(-n2cnnn2)cc1,test_scaffolds
O=C(CNc1ccccc1N1CCCC1=O)NC(C1CC1)C1CC1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)OCc2nc3ccccc3o2)cc1,test_scaffolds
Cc1c(Cl)c(COC(=O)c2nccnc2N)nc2ccccc12,test_scaffolds
Cc1ccc(OC(=O)CCNC(=O)Cc2ccccc2)c(C)c1,test_scaffolds
Cc1ccc(S(N)(=O)=O)cc1C(=O)OCc1nc2ccccc2o1,test_scaffolds
Nc1nccnc1C(=O)NCCc1nnc2ccccn12,test_scaffolds
NC(=O)Nc1cccc(C(=O)OCc2nc3ccccc3o2)c1,test_scaffolds
CC(OC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2)C(N)=O,test_scaffolds
CC(=O)Nc1nc(CN2CCc3sccc3C2)cs1,test_scaffolds
Nc1nc(N)nc(CN2CCc3sccc3C2)n1,test_scaffolds
CC(c1nc(N)nc(N(C)C)n1)N1CCc2sccc2C1,test_scaffolds
O=C(c1ccc(CN2CCc3sccc3C2)cc1)N1CCCC1,test_scaffolds
N#Cc1cc(C#N)c(SCC(=O)N2CCCC2)nc1N,test_scaffolds
CC(OC(=O)CCc1ccc2ccccc2n1)C(N)=O,test_scaffolds
CSc1ncc(C(=O)OCC(=O)N2CCCC2)n1-c1ccccc1,test_scaffolds
CC(=O)N1CCCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1,test_scaffolds
N#CCOc1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
O=C(NCCc1ccccn1)c1ccc(-n2cnnn2)cc1,test_scaffolds
Cc1cc(NC(=O)CCc2c(C)nc(N3CCOCC3)[nH]c2=O)no1,test_scaffolds
Cc1ccc2c(CC(=O)OCc3nc(-c4cccnc4)no3)coc2c1,test_scaffolds
CC(=O)NC(CC(=O)NC1CCOc2ccccc21)c1cccs1,test_scaffolds
N#CCc1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
Cc1cc(NC(=O)CSc2nc(-c3ccccc3)cs2)on1,test_scaffolds
CCOC(=O)CNC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCN1CCN(C(=O)C2CCN(C(=O)c3ccco3)CC2)CC1,test_scaffolds
CCC(C)(C)NC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCc1ccc(N2CC(C(=O)NCc3ccncc3)CC2=O)cc1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cccc(F)c3)CC2=O)cc1C,test_scaffolds
Cc1ccc(N2CC(C(=O)N(C)c3ccccc3)CC2=O)cc1C,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(F)cc3F)CC2=O)cc1C,test_scaffolds
Cc1cc(C)nc(NC(=O)C2CC(=O)N(c3ccc(C)c(C)c3)C2)n1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cc(F)cc(F)c3)CC2=O)cc1C,test_scaffolds
NC(=O)c1nc(Cn2cc(Br)cn2)no1,test_scaffolds
NC(=O)COC(=O)c1ccc(-c2ccccc2)s1,test_scaffolds
COc1cccc(C(N)=O)c1OCCOc1ccccc1Cl,test_scaffolds
COc1cccc(C(N)=O)c1OCCOc1ccc(C)cc1,test_scaffolds
Cc1cc(NC(=O)CSc2ncc3ccccn23)on1,test_scaffolds
COc1ccccc1C(=O)NCCc1cccs1,test_scaffolds
O=C(NCCc1cccs1)c1cccc(Cl)c1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)NCCc2cccs2)c1,test_scaffolds
Cc1oc(-c2ccccc2)nc1C(=O)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
COC(=O)c1ccc(-c2c(C#N)c(N)nc(SCC#N)c2C#N)cc1,test_scaffolds
CC1Oc2ccc(NC(=O)c3cccc4ncccc34)cc2NC1=O,test_scaffolds
CCOc1ccc(CN2CCN(C(=O)c3ccc[nH]c3=O)CC2)cc1,test_scaffolds
CC(=O)c1cc(C#N)c(SC2CCCCNC2=O)nc1C,test_scaffolds
O=C(OCC(=O)N1CCCC1)c1ccccc1C(=O)c1cccs1,test_scaffolds
CCC(C)C(NC(=O)c1ccccc1)C(=O)NCc1nc(C)cs1,test_scaffolds
Cc1csc(CNC(=O)Cc2ccc(Cl)c(Cl)c2)n1,test_scaffolds
Cc1csc(CNC(=O)Cc2ccsc2)n1,test_scaffolds
O=C(CSc1ccc(C(F)(F)F)cn1)Nc1nccs1,test_scaffolds
Cc1csc(CNC(=O)Cc2c(C)nn(CC(C)C)c2C)n1,test_scaffolds
Cc1csc(CNC(=O)c2occc2COc2ccccc2)n1,test_scaffolds
NC(=O)C(Sc1nnnn1-c1cccc(F)c1)c1ccccc1,test_scaffolds
Cc1csc(=O)n1CCC(=O)OCc1nc(-c2cccnc2)no1,test_scaffolds
O=C(CN1CCCC1=O)OCc1ncc(-c2ccc(Cl)cc2)o1,test_scaffolds
NC(=O)c1ccc(COC(=O)c2cccnc2N2CCCC2)cc1,test_scaffolds
Cc1noc(C)c1CC(=O)OCc1nc2ccccc2s1,test_scaffolds
Cc1noc(C)c1CC(=O)OCC(=O)NC1CCCc2ccccc21,test_scaffolds
O=C(Cc1ccccc1)NCCC(=O)N1CC(=O)Nc2ccccc21,test_scaffolds
Cc1c(C(=O)Nc2nc(CC(N)=O)cs2)[nH]c2c1C(=O)CCC2,test_scaffolds
Cc1csc(=O)n1CCC(=O)Nc1nc(CC(N)=O)cs1,test_scaffolds
CCOc1ncccc1C(=O)NC1CCS(=O)(=O)c2ccccc21,test_scaffolds
NC(=O)c1ccc(C(=O)OCc2nc3ccccc3o2)cc1,test_scaffolds
Cc1cccc(-n2nnnc2SCC(=O)NC2CC2)c1C,test_scaffolds
O=C(OC1CCOC1=O)c1ccc(-c2ccc(F)cc2)o1,test_scaffolds
Brc1ccc(NCCN2CCOCC2)nc1,test_scaffolds
N#Cc1ccc(NC(=O)CCOc2ccc(Cl)cc2)cc1,test_scaffolds
FC(F)(F)c1cccc(CNc2ncccn2)c1,test_scaffolds
Nc1cc(Cl)ccc1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1cc(C)cc(-n2nnnc2SC2CCCCC2=O)c1,test_scaffolds
O=C(COC(=O)c1cncn1-c1ccc(F)cc1)NCc1ccco1,test_scaffolds
CCc1noc(C)c1C(=O)OCCCn1c(=O)[nH]c2ccccc21,test_scaffolds
Clc1cccc(Cl)c1CNCc1nnc2ccccn12,test_scaffolds
COc1ccc(CCNc2ncccn2)cc1OC,test_scaffolds
Brc1ccc(NCc2ccncc2)nc1,test_scaffolds
COc1ccc(CN2CCN(C(C)=O)CC2)cc1N,test_scaffolds
NC(=O)c1cc(Cl)ccc1OCC(=O)N1CCCCC1C(N)=O,test_scaffolds
Cc1nc(COc2ccc(Cl)cc2C(N)=O)no1,test_scaffolds
COc1ccc(-c2noc(N3CCCCC3)n2)cc1,test_scaffolds
COc1ccccc1NC(=O)N1CCCn2nc(C)cc21,test_scaffolds
CCc1nnc(NC(=O)c2cc(=O)c3cc(C)cc(C)c3o2)s1,test_scaffolds
Fc1ccc(N2CCN(c3c4c(nc5ncnn35)CCC4)CC2)cc1,test_scaffolds
O=C(NC1CC2CCC1C2)c1n[nH]c(=O)c2ccccc12,test_scaffolds
Cc1ccc(-c2n[nH]c3c2C(c2ccccn2)N(C)C3=O)cc1,test_scaffolds
Cc1cc(C)nc(-n2nc(C)c3c2NC(=O)CC3c2cccs2)n1,test_scaffolds
N#Cc1cccc(C(=O)NCC2(c3ccccc3)CC2)c1,test_scaffolds
O=C(CCCc1nc(-c2cccnc2)no1)Nc1ccccn1,test_scaffolds
O=C(Cn1c(=O)cnc2ccccc21)NCC1(c2ccccc2)CC1,test_scaffolds
O=C(NCC1(c2ccccc2)CC1)C1CC=CCC1,test_scaffolds
CN(Cc1ccccc1)C(=O)CCc1nc(-c2cccs2)no1,test_scaffolds
COc1cc(OC)c(C(=O)NCC2(c3ccccc3)CC2)cc1OC,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3nnc(C(C)C)s3)no2)cc1,test_scaffolds
O=C(c1cccs1)N1CCN(CCc2ccccn2)CC1,test_scaffolds
CCCCCn1c(C2CCCN2C(C)=O)nc2ccccc21,test_scaffolds
Cc1ccc(C(=O)NCC(=O)NCC2(c3ccccc3)CC2)s1,test_scaffolds
Cc1ccc2cccc(NC(=O)COc3ccc(F)cc3)c2n1,test_scaffolds
COc1ccccc1OCC(=O)Nc1cccc2ccc(C)nc12,test_scaffolds
COc1ccc(OCC(=O)Nc2cccc3ccc(C)nc23)cc1,test_scaffolds
CS(=O)(=O)Nc1cccc(C(=O)NCC2(c3ccccc3)CC2)c1,test_scaffolds
COc1ccc(C(=O)CSc2ncn[nH]2)cc1Br,test_scaffolds
CC(=O)NC(CC(=O)NCC1(c2ccccc2)CC1)c1cccs1,test_scaffolds
Cc1cc(=O)n2nc(CNc3ccc(Cl)cc3)nc2[nH]1,test_scaffolds
Cc1cc(=O)n2nc(CNc3cccc(C(F)(F)F)c3)nc2[nH]1,test_scaffolds
Cc1cc(=O)n2nc(CNc3cccc(Cl)c3C)nc2[nH]1,test_scaffolds
Cc1[nH]c2nc(CNc3cccc(C(F)(F)F)c3)nn2c(=O)c1C,test_scaffolds
COc1ccccc1NCc1nc2[nH]c(C)c(C)c(=O)n2n1,test_scaffolds
COc1cccc(NCc2nc3[nH]c(C)c(C)c(=O)n3n2)c1,test_scaffolds
Cc1nn(CC(=O)N2CCCCC2)c(=O)c2cccn12,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2nc(-c3cccnc3)no2)C1,test_scaffolds
CCCC(C(=O)Nc1ccccc1)N1Cc2ccccc2C1=O,test_scaffolds
O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1ccccn1,test_scaffolds
CCCn1nc(C(=O)NCCCc2nc3ccccc3[nH]2)ccc1=O,test_scaffolds
CCC(Sc1nc2ncccc2[nH]1)C(=O)N1CCC(C)CC1,test_scaffolds
O=C(Cc1cn2ccsc2n1)NCCCc1nc2ccccc2[nH]1,test_scaffolds
O=C1CCc2cc(C(=O)NCCCc3nc4ccccc4[nH]3)ccc2N1,test_scaffolds
COc1ccc(OC)c(-c2noc(N3CCCC(C)C3)n2)c1,test_scaffolds
COc1cc(NC(=O)c2cnc(SC)nc2C)cc(OC)c1,test_scaffolds
CC(C)CCNC(=O)c1c(N2CCCC2=O)c2cc(F)ccc2n1C,test_scaffolds
COCCCNC(=O)c1c(N2CCCC2=O)c2cc(F)ccc2n1C,test_scaffolds
CNC(=O)c1c(N2CCCC2=O)c2cc(F)ccc2n1C,test_scaffolds
CCCNC(=O)c1c(N2CCCC2=O)c2cc(OC)ccc2n1C,test_scaffolds
COCCNC(=O)c1c(N2CCCC2=O)c2cc(OC)ccc2n1C,test_scaffolds
CNC(=O)c1c(N2CCCC2=O)c2cc(OC)ccc2n1C,test_scaffolds
CCCNC(=O)c1c(N2CCCC2=O)c2cc(C)ccc2n1C,test_scaffolds
COCCCNC(=O)c1c(N2CCCC2=O)c2cc(C)ccc2n1C,test_scaffolds
CCCCNC(=O)c1c(N2CCCC2=O)c2cc(C)ccc2n1C,test_scaffolds
CNC(=O)c1c(N2CCCC2=O)c2cc(C)ccc2n1C,test_scaffolds
CCOC(=O)c1c(C)oc2ncnc(NCc3ccc(F)cc3)c12,test_scaffolds
CCOC(=O)c1c(C)oc2ncnc(NCc3ccc(C)cc3)c12,test_scaffolds
O=C1CCCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc2N1,test_scaffolds
Cc1cc2n(n1)CCCN2C(=O)Nc1ccccc1C,test_scaffolds
COc1ccc(NC(=O)N2CCCn3nc(C)cc32)cc1,test_scaffolds
COc1cc(NC(=O)N2CCCn3nc(C)cc32)cc(OC)c1,test_scaffolds
COc1cccc(CNC(=O)N2CCCn3nc(C)cc32)c1,test_scaffolds
Cc1cc2n(n1)CCCN2C(=O)NCc1ccc(F)cc1,test_scaffolds
O=C(CN(CC1CCCO1)C(=O)c1cccc(F)c1)N1CCNCC1,test_scaffolds
O=C(NC1CC1)c1ccc(N2CCCS2(=O)=O)cc1,test_scaffolds
O=C(CCNC(=O)c1cccs1)OCc1nc2ccccc2s1,test_scaffolds
Cc1nn2c(C)c(C(=O)NC(C)C)cnc2c1-c1ccc(F)cc1,test_scaffolds
COCCNC(=O)c1cnc2c(-c3cccc(C)c3)c(C)nn2c1C,test_scaffolds
Cc1cn2c(=O)cc(COC(=O)c3ccc(F)cc3)nc2s1,test_scaffolds
Cc1cn2c(=O)cc(COC(=O)c3ccco3)nc2s1,test_scaffolds
Cc1ccc(C(=O)OCc2cc(=O)n3cc(C)sc3n2)cc1,test_scaffolds
Cc1cn2c(=O)cc(COC(=O)c3ccccc3Cl)nc2s1,test_scaffolds
Cc1cn2c(=O)cc(COC(=O)c3ccccc3C)nc2s1,test_scaffolds
Cc1cccc(C(=O)OCc2cc(=O)n3cc(C)sc3n2)c1,test_scaffolds
COc1ccccc1C(=O)OCc1cc(=O)n2cc(C)sc2n1,test_scaffolds
COc1ccc(C(=O)OCc2cc(=O)n3cc(C)sc3n2)cc1,test_scaffolds
COc1cccc(C(=O)OCc2cc(=O)n3cc(C)sc3n2)c1,test_scaffolds
Cc1cn2c(=O)cc(COC(=O)c3cccc(F)c3)nc2s1,test_scaffolds
Cc1cc2nc(COC(=O)c3ccccc3)cc(=O)n2o1,test_scaffolds
Cc1ccc(C(=O)OCc2cc(=O)n3oc(C)cc3n2)cc1,test_scaffolds
Cc1cc2nc(COC(=O)c3ccccc3F)cc(=O)n2o1,test_scaffolds
COc1ccccc1C(=O)OCc1cc(=O)n2oc(C)cc2n1,test_scaffolds
Cc1cc2nc(COC(=O)c3cccc(F)c3)cc(=O)n2o1,test_scaffolds
COCCn1ccc2nc(C)c(C(=O)NCc3ccco3)cc2c1=O,test_scaffolds
O=C(NC1CC1)C1CCN(c2ccc(-c3cccs3)nn2)CC1,test_scaffolds
CCOC(=O)c1noc2ncnc(N3CCCc4ccccc43)c12,test_scaffolds
CCOC(=O)c1noc2ncnc(NCCc3ccc(C)cc3)c12,test_scaffolds
CCOC(=O)c1noc2nc(C)nc(NCCc3ccc(C)cc3)c12,test_scaffolds
CCOC(=O)c1noc2nc(C)nc(NCCc3ccsc3)c12,test_scaffolds
O=C(c1noc2ncnc(N3CCOCC3)c12)N1CCCC1,test_scaffolds
Cc1onc(C(=O)NCCCc2ccccc2)c1CN1CCOCC1,test_scaffolds
COCCNC(=O)c1noc(C)c1CN1CCOCC1,test_scaffolds
COc1ccccc1CNC(=O)Cc1c(C)n[nH]c1C,test_scaffolds
CCC(C)NC(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
O=C(NCCc1ccc(Cl)cc1)c1cc(CN2CCOCC2)on1,test_scaffolds
O=C(NCCCc1ccccc1)c1cc(CN2CCOCC2)on1,test_scaffolds
CC(C)NC(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
CCCNC(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
COCCNC(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
O=C(NCc1ccccc1)c1ccc2cn[nH]c2c1,test_scaffolds
COc1ccc(CNC(=O)c2ccc3cn[nH]c3c2)cc1,test_scaffolds
CC(NC(=O)c1ccc2cn[nH]c2c1)c1ccccc1,test_scaffolds
Cc1cccc(CNC(=O)c2ccc3cn[nH]c3c2)c1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1ccc2cn[nH]c2c1,test_scaffolds
COc1ccc(OC)c(CNC(=O)c2ccc3cn[nH]c3c2)c1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)c2ccc3cn[nH]c3c2)cc1,test_scaffolds
Cc1cccc(C)c1-n1nnnc1SC1CCCCC1=O,test_scaffolds
Cc1nc(NCCN2CCOCC2)c2c3c(sc2n1)CCCC3,test_scaffolds
CC(=O)c1cc(Cl)ccc1OCC(=O)NC(C1CC1)C1CC1,test_scaffolds
Cc1cc(=O)oc(C)c1C(=O)OCc1nc(-c2cccnc2)no1,test_scaffolds
CC(=O)Nc1ccc(OCC(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
COc1cc(C)ccc1OCC(=O)Nc1cccc2cccnc12,test_scaffolds
Cc1ccccc1CNC(=O)C(C)Oc1ccc2ccc(=O)oc2c1,test_scaffolds
Cc1ccc(Cn2nc(C)c(C(=O)N3CC(C)OC(C)C3)c2C)cc1,test_scaffolds
CCCCNC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2,test_scaffolds
NC(=O)NCc1ccc(C(=O)NCCc2cccs2)cc1,test_scaffolds
CCC(NC(=O)c1ccc(C)n1C)c1ccc(Cl)cc1,test_scaffolds
Cc1occc1C(=O)NCCc1ccc2c(c1)OCO2,test_scaffolds
Cc1nnc(SCC(=O)NCC2CCCO2)n1-c1ccccc1,test_scaffolds
COc1cc2nc(NC(=O)c3ccncc3)sc2cc1OC,test_scaffolds
COc1cc2nc(NC(=O)CCc3ccco3)sc2cc1OC,test_scaffolds
Cn1nnnc1-c1cccc(NC(=O)C2CCOCC2)c1,test_scaffolds
Cn1nnnc1-c1cccc(NC(=O)C2(c3ccccc3)CCC2)c1,test_scaffolds
Cc1nc(COc2ccccc2C(=O)OCc2c(C)noc2C)no1,test_scaffolds
Cc1ccc(Cn2nc(C)c(NC(=O)c3ccco3)c2C)cc1,test_scaffolds
Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1ccco1,test_scaffolds
Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1ccco1,test_scaffolds
Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccco2)c1C,test_scaffolds
Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1ccco1,test_scaffolds
Cc1ccccc1Cn1ccc(NC(=O)c2ccco2)n1,test_scaffolds
CCc1nc(COC(=O)CCc2c[nH]c3ccccc23)cs1,test_scaffolds
Cc1ccc(-c2cnc(CCC(=O)OCc3c(C)noc3C)o2)cc1,test_scaffolds
COc1ccc(C(N)=O)c(OCc2cc(-c3ccco3)on2)c1,test_scaffolds
N#Cc1ccc(OCC(O)Cn2nnn(-c3cccs3)c2=O)cc1,test_scaffolds
COc1ccc(Cl)cc1CC(=O)Nc1nc2ccccc2[nH]1,test_scaffolds
Cc1n[nH]c(SC(C)C(=O)c2ccc3c(c2)NC(=O)CO3)n1,test_scaffolds
CC(=O)c1cccc(NC(=O)C2Cc3cc(Cl)ccc3O2)c1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1c(C)cccc1C,test_scaffolds
O=C(CCc1nc(-c2cccs2)no1)Nc1ccc2c(c1)CCC2,test_scaffolds
Cc1nnc(NC(=O)c2ccc(Cl)cc2F)s1,test_scaffolds
CC(=O)c1ccc(C(=O)Nc2nnc(C)s2)s1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)C2Cc3ccccc3O2)cc1Cl,test_scaffolds
CCn1c(NC(=O)c2ccc(O)c(Cl)c2)nc2ccccc21,test_scaffolds
CCCCn1nnnc1Cn1c(=O)c(C#N)cn(CC)c1=O,test_scaffolds
Cc1ccc2[nH]c(=O)c(COC(=O)c3ccco3)cc2c1,test_scaffolds
CCC(=O)N(Cc1ccccc1)Cc1cc2ccccc2[nH]c1=O,test_scaffolds
CCN(Cc1ccc2c(c1)OCCO2)C(=O)C1Cc2ccccc2O1,test_scaffolds
CCc1ccc(Cn2nccc2NC(=O)c2ccc(=O)n(C)n2)cc1,test_scaffolds
COc1cc(CN(C(=O)c2cnccn2)C2CC2)ccc1OC(F)F,test_scaffolds
CC(C)OC(=O)c1sc2nc(N)c(C#N)cc2c1N,test_scaffolds
c1cc(-c2nnc(SCc3nc(-c4ccsc4)no3)o2)ccn1,test_scaffolds
Cc1ccc(C(=O)C(C)OC(=O)c2cnn(C)c2C)cc1,test_scaffolds
Cc1c(C(=O)OC(C)C(=O)c2ccc(F)cc2)cnn1C,test_scaffolds
CC(OC(=O)CCc1nc2ccccc2o1)C(=O)NC(C)(C)C,test_scaffolds
Cc1c(C(=O)OCC(=O)c2ccc(S(C)(=O)=O)cc2)cnn1C,test_scaffolds
COc1ccc(C(=O)COC(=O)c2cnn(C)c2C)cc1Cl,test_scaffolds
Cc1c(C(=O)OCc2nc(N)nc(N(C)C)n2)cnn1C,test_scaffolds
Cc1c(C(=O)OC(C)C(=O)c2ccccc2)cnn1C,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCc2sccc2C1,test_scaffolds
O=C(Cc1csc(N2CCCC2=O)n1)N1CCc2sccc2C1,test_scaffolds
c1ccc(-c2noc(NCc3cccs3)n2)cc1,test_scaffolds
CC1CCCN(c2nc(-c3ccccc3F)no2)C1,test_scaffolds
CC1CCN(c2nc(-c3ccccc3F)no2)CC1,test_scaffolds
Fc1ccccc1-c1noc(NCc2cccs2)n1,test_scaffolds
CCOC(=O)c1sc2nc(N)c(C#N)c(-c3cccs3)c2c1N,test_scaffolds
CSc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N,test_scaffolds
COc1ccc(-c2noc(N3CCCC(C)C3)n2)cc1,test_scaffolds
COc1ccc(-c2noc(N3CCC(C)CC3)n2)cc1,test_scaffolds
COc1ccc(-c2noc(NCc3cccs3)n2)cc1,test_scaffolds
COc1ccc(-c2noc(N(C)c3ccccc3)n2)cc1OC,test_scaffolds
COc1cccc(-c2noc(N3CCCC(C)C3)n2)c1OC,test_scaffolds
COc1cccc(-c2noc(N3CCC(C)CC3)n2)c1OC,test_scaffolds
COc1cccc(-c2noc(N3CCCCC3)n2)c1OC,test_scaffolds
COc1cccc(-c2noc(N3CCCC(C)C3)n2)c1,test_scaffolds
COc1cccc(-c2noc(NCc3cccs3)n2)c1,test_scaffolds
COc1cccc(-c2noc(N3CCCCC3)n2)c1,test_scaffolds
Cc1ccc(C(=O)NCc2ccccc2S(=O)(=O)N(C)C)n1C,test_scaffolds
Cc1ccc(NC(=O)c2ccc3c(c2)N(C)C(=O)CO3)cc1,test_scaffolds
Cn1c(=O)oc2ccc(C(=O)NCCC3=CCCCC3)cc21,test_scaffolds
CCC(C)(C)NS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
Cc1nc(N(C)C)ncc1C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
CCc1cccc(NC(=O)c2cnc(N(C)C)nc2C)c1,test_scaffolds
Cc1nc(N(C)C)ncc1C(=O)NCCN1CCOCC1,test_scaffolds
Cc1nc(N2CCCC2)ncc1C(=O)NCCCc1ccco1,test_scaffolds
Cc1cccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1C,test_scaffolds
O=C(COc1ccccc1)NC(CN1CCOCC1)c1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)c2ncoc2-c2cccs2)o1,test_scaffolds
O=C(NCCc1cccs1)c1ncoc1-c1cccs1,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)c1)c1ncoc1-c1ccco1,test_scaffolds
COc1cccc(NC(=O)c2ncoc2-c2ccco2)c1,test_scaffolds
O=C(Nc1ccccc1Br)c1ncoc1-c1ccco1,test_scaffolds
O=C(COc1ccc2c(c1)CCC2)NCCN1CCOCC1,test_scaffolds
O=C(Nc1ccccc1Cl)c1ncoc1-c1ccco1,test_scaffolds
O=C(Nc1cccc(Cl)c1)c1ncoc1-c1ccco1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)c1ncoc1-c1ccco1,test_scaffolds
COc1cc(NC(=O)c2ncoc2-c2ccco2)cc(OC)c1,test_scaffolds
Cc1cccc(NC(=O)c2ncoc2-c2ccco2)c1C,test_scaffolds
Cc1cccc(C)c1NC(=O)c1ncoc1-c1ccco1,test_scaffolds
CCc1ccc(NC(=O)c2ncoc2-c2ccco2)cc1,test_scaffolds
O=C(Nc1ccccc1F)c1ncoc1-c1ccco1,test_scaffolds
O=C(Nc1cccc(F)c1)c1ncoc1-c1ccco1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1ncoc1-c1ccco1,test_scaffolds
Cc1ccccc1NC(=O)c1ncoc1-c1ccco1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2ncoc2-c2ccco2)c1,test_scaffolds
Cc1ccc(NC(=O)c2ncoc2-c2ccco2)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)c2ncoc2-c2ccco2)c(Cl)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2ncoc2-c2ccco2)c1,test_scaffolds
CSc1cccc(NC(=O)c2ncoc2-c2ccco2)c1,test_scaffolds
CCc1cccc(NC(=O)c2ncoc2-c2ccco2)c1,test_scaffolds
O=C(Nc1cc(F)ccc1F)c1ncoc1-c1ccco1,test_scaffolds
Cc1ccc(NC(=O)c2ncoc2-c2ccco2)cc1F,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1ncoc1-c1ccco1,test_scaffolds
Cc1cc(F)ccc1NC(=O)c1ncoc1-c1ccco1,test_scaffolds
Cc1ccc(NC(=O)c2ncoc2-c2ccco2)cc1,test_scaffolds
CS(=O)c1ccc(C(=O)OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
Cn1cccc1-c1cc2n(n1)CCC(=O)N2CCCC(=O)NC1CC1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N(C)Cc1ccc(-n2cccn2)cc1,test_scaffolds
CCOC(=O)c1nc(N2CCCc3ccccc32)c2c(C)noc2n1,test_scaffolds
CCOC(=O)c1nc(NCCc2ccc(C)cc2)c2c(C)noc2n1,test_scaffolds
CCOC(=O)c1nc(NCCc2ccsc2)c2c(C)noc2n1,test_scaffolds
CCOC(=O)c1nc(Nc2ccc3c(c2)OCO3)c2c(C)noc2n1,test_scaffolds
CC1CCN(C(=O)c2ccc3c(c2)NC(=O)C2CCCCN32)CC1,test_scaffolds
CN1C(=O)C2CCCCN2c2ccc(C(=O)N3CCCCC3)cc21,test_scaffolds
CN1C(=O)C2CCCCN2c2ccc(C(=O)NC3CCCC3)cc21,test_scaffolds
O=C(NCCc1ccco1)c1cnc2sc3c(n2c1=O)CCCC3,test_scaffolds
CCCN(CCC)C(=O)Cn1cnc2onc(C)c2c1=O,test_scaffolds
Cc1noc2ncn(CC(=O)NC(C)(C)C)c(=O)c12,test_scaffolds
CCCCNC(=O)Cn1cnc2onc(C)c2c1=O,test_scaffolds
COCCCNC(=O)Cn1cnc2onc(C)c2c1=O,test_scaffolds
COCCCNC(=O)Cn1c(C)nc2onc(C)c2c1=O,test_scaffolds
CCCNC(=O)Cn1cnc2onc(C(=O)OCC)c2c1=O,test_scaffolds
CCOC(=O)c1noc2ncn(C(CC)C(=O)NC(C)C)c(=O)c12,test_scaffolds
Cc1cccc(CNC(=O)c2ccc3c(c2)nc2n3CCOC2)c1,test_scaffolds
Cc1ccccc1CNC(=O)c1ccc2c(c1)nc1n2CCOC1,test_scaffolds
O=C(NCc1cccc(F)c1)c1ccc2c(c1)nc1n2CCOC1,test_scaffolds
COc1ccc2c(c1)CC(NC(=O)N1CCOCC1)CO2,test_scaffolds
Cc1ccccc1-c1noc2ncnc(NCCc3c(C)noc3C)c12,test_scaffolds
COc1cccc(-c2noc3ncnc(N4CCCCCC4)c23)c1,test_scaffolds
COc1ccccc1-c1noc2ncnc(N3CCCCCC3)c12,test_scaffolds
O=C(Nc1nnc2n1CCCS2)c1ccco1,test_scaffolds
CCOCc1nc(N2CCCC2)sc1C(=O)Nc1ccc(F)cc1,test_scaffolds
COC(=O)c1cnn(-c2ccc(C(=O)NC3CCCC3)cc2)c1N,test_scaffolds
CCCNC(=O)c1sc2ncnc(N3CCCC3)c2c1C,test_scaffolds
Cc1cccn2c(=O)c(C(=O)NCCC(C)C)cnc12,test_scaffolds
Fc1ccc(C2CC(c3cccs3)n3nnnc3N2)cc1,test_scaffolds
Cc1ccc2c(c1)N(CC(=O)NCc1ccco1)C=NS2(=O)=O,test_scaffolds
CC(=O)Nc1nnc(SCc2nnc(-c3ccccc3)o2)s1,test_scaffolds
CCC(=O)Nc1nnc(SCc2nnc(-c3ccccc3)o2)s1,test_scaffolds
CC(=O)Nc1cccc(N2CC(C(=O)Nc3ccccc3)CC2=O)c1,test_scaffolds
Cc1ccc(C(N)=O)c(OCC(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
CCOC(=O)C1CCN(c2nc(C)cc(=O)[nH]2)CC1,test_scaffolds
COc1cccc(OCc2nc3cc(F)ccc3[nH]2)c1,test_scaffolds
COc1ccc2nc(COc3ccccc3OC)[nH]c2c1,test_scaffolds
COc1ccc(OCc2nc3cc(F)ccc3[nH]2)cc1,test_scaffolds
COc1ccc2[nH]c(COc3ccc(F)cc3)nc2c1,test_scaffolds
COc1ccccc1OC(C)c1nc2ccc(F)cc2[nH]1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)c2nc3nc(C)cc(C)n3n2)cc1,test_scaffolds
CCN(c1nc2nc(C)cc(C)n2n1)S(=O)(=O)c1ccc(C)cc1,test_scaffolds
O=C(CCC(=O)N1Cc2cccn2-c2ccccc21)NC1CCCC1,test_scaffolds
CC(Sc1nc2ccccc2n1C)C(=O)NCc1ccccc1F,test_scaffolds
Cc1ccoc1C(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1,test_scaffolds
CC(=O)NC(C(=O)Nc1nc(-c2cccc(F)c2)cs1)C(C)C,test_scaffolds
CC(=O)c1ccc(OC(C)C(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
CN(C)C(CNC(=O)c1ccc(OC(F)F)cc1)c1cccs1,test_scaffolds
O=c1c(Cl)c(-n2ccnc2)cnn1-c1ccc(C(F)(F)F)cn1,test_scaffolds
CN(C)C(=O)C1CN(C(=O)c2ccc(=O)n(C)n2)c2ccccc2O1,test_scaffolds
O=C(Nc1nc(CN2CCc3ccccc3C2)cs1)C1CC1,test_scaffolds
Cc1cc(NC(=O)c2ccnn2C)n(-c2nc3ccccc3s2)n1,test_scaffolds
Cc1csc(CN2CCN(C(=O)COc3ccccc3)CC2)n1,test_scaffolds
Cc1csc(CN2CCN(C(=O)COc3ccccc3F)CC2)n1,test_scaffolds
Cc1csc(CN2CCN(C(=O)COc3ccc(F)cc3)CC2)n1,test_scaffolds
Cc1csc(CN2CCN(C(=O)c3ccco3)CC2)n1,test_scaffolds
Cc1csc(CN2CCN(C(=O)C(C)Oc3ccccc3)CC2)n1,test_scaffolds
Cc1csc(CN2CCN(C(=O)COc3ccccc3C)CC2)n1,test_scaffolds
Cc1cccc(OCC(=O)N2CCN(Cc3nc(C)cs3)CC2)c1,test_scaffolds
Cc1ccc(OCC(=O)N2CCN(Cc3nc(C)cs3)CC2)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(NC(=O)CCOc2ccccc2C)cc1,test_scaffolds
O=C(NCCc1ccccc1)C1(c2ccc(F)cc2)CC1,test_scaffolds
COc1cccc(CCNC(=O)C2(c3ccc(F)cc3)CC2)c1,test_scaffolds
COc1ccccc1CCNC(=O)C1(c2ccc(F)cc2)CC1,test_scaffolds
COc1ccc(CCNC(=O)C2(c3ccc(F)cc3)CC2)cc1OC,test_scaffolds
CN(CC(=O)NC1CC1)C(=O)CNc1cccc2ccccc12,test_scaffolds
Cc1nc(-c2csc(S(=O)(=O)Nc3cccc(C)c3C)c2)no1,test_scaffolds
CCN(c1ccccc1)S(=O)(=O)c1cc(-c2noc(C)n2)cs1,test_scaffolds
Cc1ccc(C)c(NS(=O)(=O)c2cc(-c3noc(C)n3)cs2)c1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2cc(-c3noc(C)n3)cs2)c(C)c1,test_scaffolds
Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)no1,test_scaffolds
Cc1cc(C)cc(NS(=O)(=O)c2cc(-c3noc(C)n3)cs2)c1,test_scaffolds
Cc1cccc(N(C)S(=O)(=O)c2cc(-c3noc(C)n3)cs2)c1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2cc(-c3noc(C)n3)cs2)cc1,test_scaffolds
Cc1cccc(NS(=O)(=O)c2cc(-c3noc(C)n3)cs2)c1,test_scaffolds
Cc1nc(-c2csc(S(=O)(=O)Nc3ccccc3)c2)no1,test_scaffolds
Cn1c(N2CCCC(C(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,test_scaffolds
Cc1nc(C(=O)NCc2cccnc2)nn1-c1ccc(Cl)cc1,test_scaffolds
Cc1nc2cc(NC(=O)C(C)Oc3ccccc3)ccc2o1,test_scaffolds
Cc1nc2cc(NC(=O)C(C)NC(=O)c3ccccc3)ccc2o1,test_scaffolds
O=C(NCC1CCCO1)c1cccc(-c2nc(-c3ccccc3)no2)c1,test_scaffolds
CCc1nnsc1C(=O)NCC1(N2CCOCC2)CCCCC1,test_scaffolds
Cc1ccccc1CNC(=O)C1(C)CCCN(S(C)(=O)=O)C1,test_scaffolds
COc1cccc(CNC(=O)C2(C)CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
CC(C)OC(=O)CC(NC(=O)C1CC1)c1ccccc1Cl,test_scaffolds
O=C(CN(Cc1ccco1)C(=O)c1cnccn1)Nc1ccccc1,test_scaffolds
O=C(OCCO)c1c2c(nc3ccccc13)CCCCC2,test_scaffolds
CC1CCc2nc3ccccc3c(C(=O)OCCCC#N)c2C1,test_scaffolds
O=C(OCCO)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN12,test_scaffolds
CCCOC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
CCOC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
COc1cccc(C(=O)Nc2n[nH]c(-c3ccccc3)n2)c1,test_scaffolds
COc1ccc(C(=O)Nc2n[nH]c(-c3ccccc3)n2)cc1OC,test_scaffolds
CCCNC(=O)C1CCN(c2nc(-c3ccc(Cl)cc3)no2)CC1,test_scaffolds
CC(C)(C)c1ccc(C(=O)Nc2nnc3n2CCCS3)cc1,test_scaffolds
CCCCOc1ccc(C(=O)Nc2nnc3n2CCCS3)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2nnc3n2CCCS3)c1,test_scaffolds
O=C(Nc1nnc2n1CCCS2)c1cccc(F)c1,test_scaffolds
CC(C)(C)NC(=O)Cn1nc(-c2ccncc2)ccc1=O,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CCn1cnc2ccccc2c1=O,test_scaffolds
O=C(CC1CSc2ccccc2NC1=O)NC1CCCCC1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)N1CCCC1)CO2,test_scaffolds
Cc1nn(-c2ccc(C(=O)N3CCOCC3)cc2)c2c1C(=O)CCC2,test_scaffolds
CCC(C)NC(=O)c1cnc2c(C)cccn2c1=O,test_scaffolds
COCCNC(=O)c1cnc2c(C)cccn2c1=O,test_scaffolds
COCCCNC(=O)c1cnc2c(C)cccn2c1=O,test_scaffolds
CCCCNC(=O)c1cnc2c(C)cccn2c1=O,test_scaffolds
Cc1ccccc1NC(=O)Cn1ncn2nc3c(c2c1=O)CCCC3,test_scaffolds
Cc1ccc(NC(=O)Cn2ncn3nc4c(c3c2=O)CCCC4)cc1,test_scaffolds
O=C(Cn1ncn2nc3c(c2c1=O)CCCC3)Nc1ccccc1F,test_scaffolds
O=C(Cn1ncn2nc3c(c2c1=O)CCCC3)Nc1cccc(F)c1,test_scaffolds
O=C(Cn1ncn2nc3c(c2c1=O)CCCC3)Nc1ccc(F)cc1,test_scaffolds
Cc1cc(C2CCCN2C(=O)c2c(C)noc2C)no1,test_scaffolds
Cc1cc(C2CCCN2C(=O)c2ccc3c(c2)OCO3)no1,test_scaffolds
Cc1cc(C2CCCN2C(=O)c2cnn3cccnc23)no1,test_scaffolds
Cc1noc(C)c1C(=O)N1CCCC1c1cc(C(C)C)on1,test_scaffolds
CC(C)c1cc(C2CCCN2C(=O)c2ccc3c(c2)OCO3)no1,test_scaffolds
CCCc1cc(C2CCCN2C(=O)c2c(C)noc2C)no1,test_scaffolds
CCCc1cc(C2CCCN2C(=O)c2ccc3c(c2)OCO3)no1,test_scaffolds
CC(C)c1cc(C2CCCN2S(=O)(=O)c2c[nH]cn2)no1,test_scaffolds
CCCc1cc(C2CCCN2S(=O)(=O)c2c[nH]cn2)no1,test_scaffolds
CC1(C(=O)NCc2ccccc2)CCCN(S(C)(=O)=O)C1,test_scaffolds
O=C(Nc1cc(F)c2nc(N3CCCC3)ccc2c1)C1CC1,test_scaffolds
CC(C)Cn1c(=O)c2ccccc2n2c(=O)[nH]nc12,test_scaffolds
CC(C)CCn1c(=O)c2ccccc2n2c(=O)[nH]nc12,test_scaffolds
CCCn1c(=O)c2ccc(Cl)cc2n2c(=O)[nH]nc12,test_scaffolds
O=C(c1c[nH]c2ccc(Cl)cc2c1=O)N1CCOCC1,test_scaffolds
CCc1ccc(NC(=O)CSc2nnnn2CC2CCCO2)cc1,test_scaffolds
Cn1c(=O)n(CCC(=O)OCC=Cc2ccccc2)c2ccccc21,test_scaffolds
CC(C)n1nnnc1SCc1nc2ccsc2c(=O)[nH]1,test_scaffolds
CCn1nnnc1SCc1nc2ccsc2c(=O)[nH]1,test_scaffolds
CCCNC(=O)C(C)OC(=O)c1occc1-c1ccccc1,test_scaffolds
COc1ccc(CN(C)C(=O)CSc2nnnn2C)cc1,test_scaffolds
NC(=O)c1ccccc1OCC(=O)NCC1(c2ccccc2)CCC1,test_scaffolds
CCn1nnnc1SC(C)C(=O)NCc1ccccc1OC,test_scaffolds
NC(=O)COc1ccccc1C(=O)Oc1ccccc1,test_scaffolds
COc1cc(C(=O)Nc2nnc(CC(C)C)s2)cc(OC)c1C,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(O)c(Cl)c2)s1,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1OC,test_scaffolds
CCOc1cc(C(=O)Nc2nnc(CC(C)C)s2)ccc1OC,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cccc(NC(=O)C3CC3)c2)s1,test_scaffolds
Cc1ccsc1C(=O)Nc1nnc(CC(C)C)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(N(C)C)cc2)s1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCCC1c1cccnc1,test_scaffolds
CC=Cc1ccc(OCC(=O)NCc2cccs2)c(OC)c1,test_scaffolds
CN(C)C(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
Cc1noc(C)c1C(=O)Nc1nc2c(C(F)(F)F)cccc2s1,test_scaffolds
CSc1cccc(NC(=O)COC(=O)Cc2ccsc2)c1,test_scaffolds
Cc1ccc(CN2CC(C(=O)NCCc3ccccn3)CC2=O)cc1,test_scaffolds
CC(NC(=O)c1ccccc1)C(=O)NCCc1ccccn1,test_scaffolds
Cc1ccccc1C(=O)NC(C(=O)NCCc1ccccn1)C(C)C,test_scaffolds
CCCc1cc(C(=O)NCCc2ccccn2)sc1C,test_scaffolds
CC(NC(=O)c1ccccc1Cl)C(=O)NCCc1ccccn1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NCCc1ccccn1,test_scaffolds
Cc1ccc(C(=O)NC(C(=O)NCCc2ccccn2)C(C)C)cc1,test_scaffolds
Cc1cccc(C(=O)NC(C(=O)NCCc2ccccn2)C(C)C)c1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)NCCc1ccccn1,test_scaffolds
O=C(NCCc1ccccn1)C(c1ccccc1)c1ccccc1,test_scaffolds
O=C(CCCc1nc2ccccc2s1)NCCc1ccccn1,test_scaffolds
CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NCCc1ccccn1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NCCc2ccccn2)s1,test_scaffolds
O=C(NCCc1ccccn1)c1ccc2c(c1)OCCCO2,test_scaffolds
O=C(NCCc1ccccn1)c1cc(Cl)c2c(c1)OCCO2,test_scaffolds
O=C(CNC(=O)c1ccccc1)NCCc1ccccn1,test_scaffolds
CC(C)(C)c1ccc(C(=O)NCC(=O)NCCc2ccccn2)cc1,test_scaffolds
O=C(CNC(=O)c1ccccc1Cl)NCCc1ccccn1,test_scaffolds
O=C(CNC(=O)c1cccc(Cl)c1)NCCc1ccccn1,test_scaffolds
Cc1cc(C)cc(C(=O)NCC(=O)NCCc2ccccn2)c1,test_scaffolds
Cc1ccc(C(=O)NCC(=O)NCCc2ccccn2)cc1C,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3ccc(Cl)cc3)c2[nH]1,test_scaffolds
Cc1[nH]c2c(C(=O)Nc3ccc(Cl)cc3)cnn2c(=O)c1C,test_scaffolds
CCOc1ccc(NC(=O)c2cnn3c(=O)c(C)c(C)[nH]c23)cc1,test_scaffolds
CCOc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)nc2)cc1,test_scaffolds
COc1ccccc1NC(=O)c1cnn2c(=O)cc(C)[nH]c12,test_scaffolds
O=C(Cn1nnc2ccccc2c1=O)NCCc1ccccn1,test_scaffolds
COc1ccccc1NC(=O)c1cnn2c(=O)c(C)c(C)[nH]c12,test_scaffolds
COc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)nc2)cc1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)Nc3ccccc3C(N)=O)cn2)n1,test_scaffolds
CCOc1ccc(C2CC(=O)N=C(N)N2)cc1OC,test_scaffolds
Cc1cc(C)c(NC(=O)c2cnn3c(C)cc(C)nc23)c(C)c1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3ccc(F)cc3)c2n1,test_scaffolds
CCOc1ccc(NC(=O)c2cnn3c(C)cc(C)nc23)cc1,test_scaffolds
O=C(NCCN1CCOCC1)c1cc(C2CC2)on1,test_scaffolds
CC1(C(=O)NC2CCCC2)CCC(=O)N1C1CC1,test_scaffolds
OCCN1CCN(c2nn3nnnc3c3ccccc23)CC1,test_scaffolds
c1ccc2c(CCNc3nn4nnnc4c4ccccc34)c[nH]c2c1,test_scaffolds
CC(=O)N1CCN(c2nn3nnnc3c3ccccc23)CC1,test_scaffolds
Cc1ccc(NC(=O)Nc2c(-n3cnnc3)nn(C)c2C)cc1,test_scaffolds
O=C(C(Cc1ccccc1)N1Cc2ccccc2C1=O)N1CCNCC1,test_scaffolds
CCOC(=O)c1cnc(NCc2ccccc2F)nc1C,test_scaffolds
CCc1nc2onc(C)c2c(=O)n1CC(=O)OC,test_scaffolds
CC(C)OCCCNC(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1ccc(-c2noc(CSc3nccn3C)n2)cc1,test_scaffolds
COC(=O)CSc1nc2cccnc2n(Cc2ccccc2)c1=O,test_scaffolds
COc1ccc(NC(=O)c2cncn2-c2ccccc2)cn1,test_scaffolds
CCc1c(N2CCOCC2)nc2n(c1=O)CCCS2,test_scaffolds
C#CCSc1nc2c(c(=O)[nH]1)C(c1cccc(O)c1)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1ccc(C)cc1C)CC(=O)N2,test_scaffolds
C#CCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)cc1C)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1cc(C)ccc1C)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1ccccc1OC(C)C)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(c1ccc(OC(C)C)cc1)CC(=O)N2,test_scaffolds
C#CCSc1nc2c(c(=O)[nH]1)C(c1cc(F)cc(F)c1)CC(=O)N2,test_scaffolds
C#CCSc1nc2c(c(=O)[nH]1)C(c1cccc(F)c1F)CC(=O)N2,test_scaffolds
C#CCSc1nc2c(c(=O)[nH]1)C(c1ccc(F)cc1F)CC(=O)N2,test_scaffolds
C#CCSc1nc2c(c(=O)[nH]1)C(c1cc(F)ccc1F)CC(=O)N2,test_scaffolds
Cc1cccc(OCCNC(=O)c2cc3ccccc3oc2=O)c1,test_scaffolds
Cc1cccc(Cn2c(CN3CCOCC3)nc3ccccc32)c1,test_scaffolds
O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(F)cc2)cs1,test_scaffolds
Cc1nc(CNC(=O)c2ccccc2F)cs1,test_scaffolds
CC(C)c1nnc(NC(=O)c2cc(-c3ccccc3)on2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(-c3ccc(C)cc3)on2)s1,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3c(C)cccc3C)no2)cc1,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3ccc(C(N)=O)cc3)no2)cc1,test_scaffolds
O=C(Cc1ccccc1)N1CCN(CCc2ccccn2)CC1,test_scaffolds
CCC(=O)N1CCCC1c1nc2ccccc2n1CC(C)C,test_scaffolds
C=C(C)Cn1c(C2CCCN2C(=O)CC)nc2ccccc21,test_scaffolds
C=CCn1c(C2CCCN2C(=O)CC)nc2ccccc21,test_scaffolds
CCCn1c(C2CCCN2C(=O)CC)nc2ccccc21,test_scaffolds
CCC(=O)N1CCCC1c1nc2ccccc2n1CC,test_scaffolds
CCOC(=O)Cn1c(C2CCCN2C(=O)CC)nc2ccccc21,test_scaffolds
CCCCn1c(C2CCCN2C(C)=O)nc2ccccc21,test_scaffolds
CC(=O)N1CCCC1c1nc2ccccc2n1CCC(C)C,test_scaffolds
CC(=O)N1CCCC1c1nc2ccccc2n1CC(C)C,test_scaffolds
C=C(C)Cn1c(C2CCCN2C(C)=O)nc2ccccc21,test_scaffolds
C=CCn1c(C2CCCN2C(C)=O)nc2ccccc21,test_scaffolds
CCCn1c(C2CCCN2C(C)=O)nc2ccccc21,test_scaffolds
CCn1c(C2CCCN2C(C)=O)nc2ccccc21,test_scaffolds
NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
O=C(Nc1cccnc1)c1cncn1-c1ccccc1,test_scaffolds
COc1ccc(-c2cc3nc(C)cc(N4CCCC4)n3n2)cc1OC,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2cccs2)no1,test_scaffolds
CCCc1cc(C(=O)N2CCCC2c2cccs2)no1,test_scaffolds
CC(C)c1cc(C(=O)N2CCCC2c2cccs2)no1,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2ccc(Cl)cc2)on1,test_scaffolds
Cc1ccc(C2CCCN2C(=O)c2cc(C)no2)cc1,test_scaffolds
Cc1cccc(C2CCCN2C(=O)c2cc(C)no2)c1,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2ccccc2C)on1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cc(C)no2)cc1,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2ccccc2F)on1,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2cccc(F)c2)on1,test_scaffolds
CC(C)c1cc(C(=O)N2CCCC2c2cccc(F)c2)on1,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2ccc(F)cc2)on1,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2ccccc2Cl)on1,test_scaffolds
CCc1noc(-c2ccc(NC(=O)C3CC(=O)N(C(C)C)C3)cc2)n1,test_scaffolds
CC(=O)c1ccc(NC(=O)C(C)Nc2ccc3oc(C)nc3c2)cc1,test_scaffolds
Cc1nc2cc(NC(C)C(=O)Nc3cccc(C#N)c3)ccc2o1,test_scaffolds
Cc1nc2cc(NC(C)C(=O)Nc3ccc(C#N)cc3)ccc2o1,test_scaffolds
Cc1cc(=O)n2nc(CN(C(=O)C(C)C)c3ccccc3)nc2[nH]1,test_scaffolds
Cc1cc(=O)n2nc(CN(C(=O)C(C)(C)C)c3ccccc3)nc2[nH]1,test_scaffolds
COc1ccccc1NCc1nc2[nH]c(C)cc(=O)n2n1,test_scaffolds
COc1ccc(Cl)cc1NCc1nc2[nH]c(C)c(C)c(=O)n2n1,test_scaffolds
Cc1[nH]c2nc(CNc3ccccc3Cl)nn2c(=O)c1C,test_scaffolds
Cc1[nH]c2nc(CNc3cccc(Cl)c3)nn2c(=O)c1C,test_scaffolds
Cc1[nH]c2nc(CNc3ccc(Br)cc3)nn2c(=O)c1C,test_scaffolds
Cc1[nH]c2nc(CNc3ccc(Cl)cc3)nn2c(=O)c1C,test_scaffolds
Cc1[nH]c2nc(CNc3cccc(Cl)c3C)nn2c(=O)c1C,test_scaffolds
O=C(c1ccc(-n2cccn2)cc1)N1CCN(c2ncccn2)CC1,test_scaffolds
CC1CCc2nc(NC(=O)c3cc(=O)[nH]c4ccccc34)sc2C1,test_scaffolds
CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)COc1ccccc1,test_scaffolds
COCCNc1cc(C)nc2c(-c3ccc(F)cc3)cnn12,test_scaffolds
Cc1cc(NCCOCCO)n2ncc(-c3ccc(F)cc3)c2n1,test_scaffolds
Cc1cccc(NC(=O)Cc2c(C)[nH]n(-c3nc(C)cs3)c2=O)c1,test_scaffolds
Cc1ccc(NC(=O)Cc2c(C)[nH]n(-c3nc(C)cs3)c2=O)cc1,test_scaffolds
Cc1csc(-n2[nH]c(C)c(CC(=O)Nc3ccccc3C)c2=O)n1,test_scaffolds
COC(=O)Cc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,test_scaffolds
CCCCNC(=O)Cc1c(C)[nH]n(-c2nc(C)c(C)s2)c1=O,test_scaffolds
CCCNC(=O)Cc1c(C)[nH]n(-c2nc(C)c(C)s2)c1=O,test_scaffolds
Cc1nc(-n2[nH]c(C)c(CC(=O)NC(C)C)c2=O)sc1C,test_scaffolds
CCCCc1c(C)[nH]n(-c2nc(C)c(C(=O)NCCC)s2)c1=O,test_scaffolds
CCCCc1c(C)[nH]n(-c2nc(C)c(C(=O)NC(C)C)s2)c1=O,test_scaffolds
CCCCNC(=O)CCc1c(C)[nH]n(-c2nc(C)c(C)s2)c1=O,test_scaffolds
CCCNC(=O)CCc1c(C)[nH]n(-c2nc(C)c(C)s2)c1=O,test_scaffolds
CCC(CC)C(=O)N1CC(C)C(=O)Nc2ccccc21,test_scaffolds
CCC(CC)C(=O)N1CCC(=O)Nc2ccccc21,test_scaffolds
Cc1ccc(-c2nsc(NC(=O)COc3ccccc3)n2)s1,test_scaffolds
Cc1cc2oc(C(=O)Nc3nnc(C(C)C)s3)cc(=O)c2cc1C,test_scaffolds
CCc1nnc(NC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)s1,test_scaffolds
Cc1nnc(NC(=O)c2cc(=O)c3cccc(C)c3o2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(=O)c3cccc(C)c3o2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(=O)c3cccc(C)c3o2)s1,test_scaffolds
Cc1cccc2c(=O)cc(C(=O)Nc3nnc(C(C)C)s3)oc12,test_scaffolds
Cc1cccc2c(=O)cc(C(=O)Nc3nnc(CC(C)C)s3)oc12,test_scaffolds
Cc1nnc(NC(=O)c2cc(=O)c3cc(F)ccc3o2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(=O)c3cc(F)ccc3o2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(=O)c3cc(F)ccc3o2)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2cc(=O)c3cc(F)ccc3o2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cc(=O)c3cc(F)ccc3o2)s1,test_scaffolds
COc1ccc(-c2cc3c(=O)n(CC(=O)NC4CC4)ncn3n2)cc1,test_scaffolds
CCOC(=O)c1cccnc1NCc1ccncc1,test_scaffolds
FC(F)(F)c1cnc(NCc2ccncc2)c(Cl)c1,test_scaffolds
O=S(=O)(Oc1ccc(-n2cnnn2)cc1)c1cccs1,test_scaffolds
CC1CN(C(=O)C(C)N2CCCc3ccccc32)CC(C)O1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C(C)N2CC(C)OC(C)C2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)C(C)N2CC(C)OC(C)C2)c1,test_scaffolds
CCc1ccc(NC(=O)C(C)N2CC(C)OC(C)C2)cc1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)C(C)N1CC(C)OC(C)C1,test_scaffolds
COc1ccccc1NC(=O)C(C)N1CC(C)OC(C)C1,test_scaffolds
COc1ccc(OC)c(NC(=O)CN2CCOCC2)c1,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)CN1CCOCC1,test_scaffolds
COc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CCc1cccc(CC)c1NC(=O)CN1CCOCC1,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(Cl)cc1C(F)(F)F,test_scaffolds
CC(C)c1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CN1CCOCC1,test_scaffolds
CSc1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
O=C(CN1CCOCC1)Nc1ccccc1C(F)(F)F,test_scaffolds
O=C(CN1CCOCC1)Nc1ccccc1Sc1ccccc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
O=C(CN1CCOCC1)Nc1ccccc1Br,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C(C)N2CCOCC2)cc1,test_scaffolds
CC(C(=O)Nc1ccc(Cl)cc1Cl)N1CCOCC1,test_scaffolds
CC(C(=O)Nc1cc(Cl)cc(Cl)c1)N1CCOCC1,test_scaffolds
CCc1ccc(NC(=O)C(C)N2CCOCC2)cc1,test_scaffolds
COc1cc(NC(=O)CN2CCOCC2)cc(OC)c1OC,test_scaffolds
O=C(CN1CCOCC1)Nc1cc(F)ccc1F,test_scaffolds
CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CCCOC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CC(C(=O)Nc1ccc(F)cc1Cl)N1CCOCC1,test_scaffolds
CC(C(=O)Nc1ccc(OCc2ccccc2)cc1)N1CCOCC1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1c(-c2ccccc2)nc2c(C)cccn12,test_scaffolds
O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)c1ccco1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CNC(=O)COc1ccccc1,test_scaffolds
Cc1cc(NC(=O)N2CCCC2c2ccc3c(c2)OCCCO3)no1,test_scaffolds
O=C(Cc1csc(N2CCCC2=O)n1)NCC1CCCO1,test_scaffolds
CCC(NC(=O)Cc1c[nH]c2ccccc12)c1ccc(OC)cc1,test_scaffolds
CCC(NC(=O)Cc1ccc(F)cc1)c1ccc(OC)cc1,test_scaffolds
CCC(NC(=O)Cc1cccc(F)c1)c1ccc(OC)cc1,test_scaffolds
CCOc1cc2c(cc1NC(=O)C1CC1)OC(C)C2,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(C(=O)OCCO)cc1,test_scaffolds
CCOc1ncccc1C(=O)NC(C)c1ccc(C)o1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cc(-c3ccccc3)on2)c1,test_scaffolds
O=C(Nc1ccc(N2CCCC2=O)cc1)c1cc(-c2ccccc2)on1,test_scaffolds
Cc1cc(=O)oc(C)c1C(=O)OCC(=O)N1C(C)CCCC1C,test_scaffolds
COc1ccc(-c2nn(-c3ccccc3)cc2CN2CCOCC2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(C)=O)cc1OCC(=O)N1C(C)CCCC1C,test_scaffolds
CCN1C(=O)c2cc3ccccc3n2CC1(C)C(=O)NC1CCCC1,test_scaffolds
Cc1cc(COC(=O)C2CC(=O)Nc3cc(F)ccc32)on1,test_scaffolds
COC(=O)c1cnc(NC(=O)C2CCCC2)s1,test_scaffolds
COC(=O)c1cnc(NC(=O)CCCc2cccs2)s1,test_scaffolds
CCS(=O)(=O)N1CCC(C(=O)NC2CCc3ccccc32)CC1,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3ccccc3O)CC2=O)cc1,test_scaffolds
O=C(Cc1c(Cl)cccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
O=C(CCC(=O)c1cccs1)NCCc1nnc2ccccn12,test_scaffolds
O=C(NCCc1nnc2ccccn12)C1CCCCC1,test_scaffolds
COCC(C)NC(=O)CSc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
Cc1cc(S(=O)(=O)Nc2cccc(-c3nnnn3C)c2)c(C)s1,test_scaffolds
COC(=O)c1ccccc1NC(=O)C(C)N1Cc2ccccc2C1=O,test_scaffolds
CCCC(C(=O)Nc1cccc(OC)c1)N1Cc2ccccc2C1=O,test_scaffolds
CCCC(C(=O)Nc1ccc(OC)cc1)N1Cc2ccccc2C1=O,test_scaffolds
CCCC(C(=O)Nc1cccc(F)c1)N1Cc2ccccc2C1=O,test_scaffolds
CCCC(C(=O)Nc1ccc(F)cc1)N1Cc2ccccc2C1=O,test_scaffolds
C=CCN(C(=O)CSc1nc2ncccc2[nH]1)c1ccccc1,test_scaffolds
CCN(C(=O)CSc1nc2ncccc2[nH]1)c1ccccc1,test_scaffolds
CN(C(=O)CSc1nc2ncccc2[nH]1)c1ccccc1,test_scaffolds
Cc1cccc(NC(=O)C(C)Sc2nc3ncccc3[nH]2)c1,test_scaffolds
CC(Sc1nc2ncccc2[nH]1)C(=O)Nc1ccc(F)cc1,test_scaffolds
CC(Sc1nc2ncccc2[nH]1)C(=O)N(C)c1ccc(F)cc1,test_scaffolds
Cc1ccccc1NC(=O)C(C)Sc1nc2ncccc2[nH]1,test_scaffolds
Cc1cccc(NC(=O)C(C)Sc2nc3ncccc3[nH]2)c1C,test_scaffolds
Cc1cc(C)c(NC(=O)C(C)Sc2nc3ncccc3[nH]2)c(C)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)C(C)Sc1nc2ncccc2[nH]1,test_scaffolds
COc1cccc(NC(=O)C(C)Sc2nc3ncccc3[nH]2)c1,test_scaffolds
CCCNC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1,test_scaffolds
O=C(CN1C(=O)CCCc2ccccc21)NCc1ccccn1,test_scaffolds
O=C(CN1C(=O)CCCc2ccccc21)NCCCN1CCOCC1,test_scaffolds
O=S(=O)(c1c(F)cccc1F)N1CCN(c2nccs2)CC1,test_scaffolds
N#Cc1ccccc1S(=O)(=O)N1CCN(c2nccs2)CC1,test_scaffolds
O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCOCC1,test_scaffolds
CC1CCN(C(=O)COc2ccc(C(N)=O)cc2)CC1,test_scaffolds
CNC(=O)c1ccc(CN2C(=O)CSc3ncccc32)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCC(C)C)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1,test_scaffolds
CCCCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
CCCCNC(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CC(=O)c1ccc(N2CCN(C(=O)C3CC=CCC3)CC2)cc1,test_scaffolds
C=CCNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)nc1,test_scaffolds
CNC(=O)c1ccc(CN2C(=O)CCn3nc(C)cc32)cc1,test_scaffolds
CC1CCC(NC(=O)C(C)Sc2nnc(-c3ccco3)n2N)CC1,test_scaffolds
Cc1cc2n(n1)CCC(=O)N2CC(=O)NCc1ccccc1,test_scaffolds
Cc1cc2n(n1)CCCN2C(=O)NCc1ccccc1,test_scaffolds
CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,test_scaffolds
C=CCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,test_scaffolds
COCCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,test_scaffolds
CC(C)NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,test_scaffolds
CCC(C)NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,test_scaffolds
COC(=O)c1sccc1N1Cc2ccncc2C1=O,test_scaffolds
Cc1cccc(C(=O)N(C)CCc2noc(C3CCCCC3)n2)c1,test_scaffolds
O=C(Nc1cccc(-c2noc(C3CCCC3)n2)c1)c1cnccn1,test_scaffolds
Cc1cccc(NC(=O)c2cnn3c(=O)c(C)c(C)[nH]c23)c1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)c1cnn2c(=O)c(C)c(C)[nH]c12,test_scaffolds
Cc1nc2cc(-c3noc(COc4ccccc4)n3)ccc2n(C)c1=O,test_scaffolds
Cc1ccc(-c2nccc(N3CCCC(C(=O)NC4CC4)C3)n2)cc1,test_scaffolds
CC1c2cccn2-c2ccccc2CN1C(=O)NCc1ccco1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCc3sccc3C2)c(C)s1,test_scaffolds
O=S(=O)(Cc1ccccc1)N1CCc2sccc2C1,test_scaffolds
Cc1nc(-c2ccc(CCNS(C)(=O)=O)cc2)cs1,test_scaffolds
O=C1CC(C(=O)Nc2nnc(C3CC3)s2)c2ccccc2N1,test_scaffolds
O=C(CCc1ccsc1)Nc1ccc2c(c1)CCC2,test_scaffolds
CCn1c(=O)c2ccccc2n(CC(=O)Nc2cc(C)ccn2)c1=O,test_scaffolds
Cc1ccnc(NC(=O)CCn2ccc3ccccc32)c1,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2ccc(=O)n(CCOC)n2)CC1,test_scaffolds
CC1CC(C)CN(C(=O)c2cncn2-c2ccccc2)C1,test_scaffolds
Cc1nc(SCC(=O)N2CC(C)CC(C)C2)sc1CC(N)=O,test_scaffolds
CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)NCc1ccccn1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCCC(=O)NCc2cccnc2)c1,test_scaffolds
O=C(COc1ccc2c(c1)CCC2)NCCCN1CCOCC1,test_scaffolds
COCCCNC(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
COc1ccc(CNC(=O)C(C)NC(=O)c2ccco2)cc1OC,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCCCC2)c1,test_scaffolds
Cc1nc(-c2ccccn2)sc1C(=O)N1CCCCC1,test_scaffolds
COCCNC(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
O=C(CCc1ccsc1)Nc1ccccc1N1CCCC1,test_scaffolds
O=C(CCn1ccc2ccccc21)N1CCc2ccccc2C1,test_scaffolds
CC(=O)c1csc(NC(=O)C2CC(=O)Nc3ccccc32)n1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)N(C)Cc1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)CNC(=O)c1ccco1,test_scaffolds
COc1ccccc1C(=O)NCCC(=O)N1CCCC1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCCC1,test_scaffolds
O=C(c1cccc(S(=O)(=O)NCC2CCCO2)c1)N1CCCC1,test_scaffolds
O=C(c1ccc(S(=O)(=O)NCC2CCCO2)cc1)N1CCCC1,test_scaffolds
Cc1cc(Cl)ccc1OCC(=O)NC1CCSc2ccccc21,test_scaffolds
COC(=O)c1cnc(NC(=O)C2CC(=O)Nc3ccccc32)s1,test_scaffolds
CSc1ncccc1C(=O)NC1CCSc2ccccc21,test_scaffolds
O=C(COc1ccccc1Cl)NC1CCSc2ccccc21,test_scaffolds
O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)C1CC1,test_scaffolds
Cc1cccc(OCC(=O)NC2CCSc3ccccc32)c1,test_scaffolds
CC(=O)c1ccc(C(=O)Nc2cnc3c(cnn3C(C)C)c2)s1,test_scaffolds
O=C(Cn1cccn1)Nc1cccc(Cl)c1N1CCOCC1,test_scaffolds
C#CCNC(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
COc1cccc(CCC(=O)NCCc2ccccn2)c1,test_scaffolds
CCC(NC(=O)C(C)NC(=O)c1ccco1)c1ccc(C)cc1,test_scaffolds
COc1ccc(CC(=O)NCC(C)(C)N2CCOCC2)cc1,test_scaffolds
CC(C)(CNC(=O)Cc1c(Cl)cccc1Cl)N1CCOCC1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NC(C)c1ccccc1Cl,test_scaffolds
CS(=O)(=O)Nc1cccc(C(=O)NCCc2cccs2)c1,test_scaffolds
COCCNC(=O)c1cnc2c(-c3ccc(F)cc3)c(C)nn2c1C,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)Cn1cnc(C#N)n1,test_scaffolds
Cc1cccc(-c2c(C)nn3c(C)c(C(=O)NC(C)C)cnc23)c1,test_scaffolds
CN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1ccco1,test_scaffolds
CSc1ccc(CN(C)C(=O)C(C)NC(=O)c2ccco2)cc1,test_scaffolds
N#Cc1ncn(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)n1,test_scaffolds
O=C(c1ccc(=O)[nH]c1)N1CCC(c2nc3ccccc3o2)CC1,test_scaffolds
O=C(c1ccc[nH]c1=O)N1CCC(c2nc3ccccc3o2)CC1,test_scaffolds
Cc1ccoc1C(=O)N1CCN(C(=O)c2ccccc2)CC1,test_scaffolds
COC(=O)c1ccc2c(=O)[nH]c(CN3CC(C)OC(C)C3)nc2c1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)N(C)Cc1cccc(Cl)c1,test_scaffolds
CC(NC(=O)C(NC(=O)c1ccco1)C(C)C)c1ccccc1F,test_scaffolds
COCCn1ccc2nc(C)c(C(=O)NCC3CCCO3)cc2c1=O,test_scaffolds
COCCn1ccc2nc(C)c(C(=O)N3CCOCC3)cc2c1=O,test_scaffolds
CC(CC(=O)Nc1ccc2c(c1)OCCO2)n1ccnc1,test_scaffolds
O=C(NCC(c1ccc(F)cc1)N1CCOCC1)c1cnccn1,test_scaffolds
Cc1cnc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)cn1,test_scaffolds
Cc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)nc1,test_scaffolds
Cc1n[nH]c(C)c1CC(=O)NCc1cccc(Cl)c1,test_scaffolds
Cc1n[nH]c(C)c1CC(=O)NCc1ccccc1Cl,test_scaffolds
Cc1ccc(CNC(=O)Cc2c(C)n[nH]c2C)cc1,test_scaffolds
Cc1n[nH]c(C)c1CC(=O)NC(C)c1ccccc1,test_scaffolds
Cc1cccc(CNC(=O)Cc2c(C)n[nH]c2C)c1,test_scaffolds
COc1ccccc1CNC(=O)c1ccc2cn[nH]c2c1,test_scaffolds
COc1cccc(CNC(=O)c2ccc3cn[nH]c3c2)c1,test_scaffolds
COc1cccc(-c2noc(NC3CC3)n2)c1OC,test_scaffolds
Cc1cc(C)n2ncc(C(=O)N3CCN(c4ccccc4)CC3)c2n1,test_scaffolds
CCOc1ccccc1NC(=O)c1cnn2c(C)cc(C)nc12,test_scaffolds
Cc1ccc(NC(=O)c2cnn3c(C)cc(C)nc23)c(C)c1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)NC3CCCC3)c2n1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3ccc(C)c(F)c3)c2n1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3ccc(C)c(Cl)c3)c2n1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3ccc(Cl)c(F)c3)c2n1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3cccc(C)c3C)c2n1,test_scaffolds
CCc1cccc(NC(=O)c2cnn3c(C)cc(C)nc23)c1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)NC(C)CCc3ccccc3)c2n1,test_scaffolds
Cc1ccccc1CN(C)C(=O)C(NC(=O)c1ccco1)C(C)C,test_scaffolds
COc1cc(CC(=O)N(C)Cc2ccccc2C)cc(OC)c1OC,test_scaffolds
Cc1ccc(CN(C)C(=O)C(C)NC(=O)c2ccco2)cc1,test_scaffolds
CC1CCN(C(=O)c2ccc3c(c2)N(C)C(=O)C2CCCCN32)CC1,test_scaffolds
NC(=O)CN1C(=O)CSc2ccc(C(=O)N3CCCC3)cc21,test_scaffolds
CCNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
CCCC(NC(=O)Cc1ccccc1OC)c1ccccc1,test_scaffolds
CC(C)Nc1nc(NCCN2CCOCC2)nc2c1cnn2C,test_scaffolds
CCNc1nc(NCCN2CCOCC2)nc2c1cnn2C,test_scaffolds
COc1ccc(C(=O)N2CCN(Cc3cccs3)CC2)cn1,test_scaffolds
Cn1ncc2c(N3CCOCC3)nc(N3CCN(CCO)CC3)nc21,test_scaffolds
COc1cccc(NC(=O)c2cnc(N(C)C)nc2)c1,test_scaffolds
CN(C)c1ncc(C(=O)Nc2cccc(Cl)c2)cn1,test_scaffolds
Cc1cccc(NC(=O)c2cnc(N(C)C)nc2)c1C,test_scaffolds
CCc1ccccc1NC(=O)c1cnc(N(C)C)nc1,test_scaffolds
CCc1ccc(NC(=O)c2cnc(N(C)C)nc2)cc1,test_scaffolds
CN(C)c1ncc(C(=O)Nc2cccc(F)c2)cn1,test_scaffolds
CCOc1ccc(NC(=O)c2cnc(N(C)C)nc2)cc1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(N(C)C)nc2)cc1Cl,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cnc(N(C)C)nc2)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(N(C)C)nc2)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(N(C)C)nc2)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cnc(N(C)C)nc2)c1,test_scaffolds
CCc1cccc(NC(=O)c2cnc(N(C)C)nc2)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(N(C)C)nc2)cc1F,test_scaffolds
CN(C)c1ncc(C(=O)Nc2ccc(F)c(F)c2)cn1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1cnc(N(C)C)nc1,test_scaffolds
Cc1cc(F)ccc1NC(=O)c1cnc(N(C)C)nc1,test_scaffolds
COc1ccc(NC(=O)c2cnc(N(C)C)nc2)cc1,test_scaffolds
Cc1cccc(NC(=O)c2cnc(N(C)C)nc2)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(N(C)C)nc2)cc1,test_scaffolds
CCOc1ccc(NC(=O)c2cnc(N(C)C)nc2C)cc1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cnc(N(C)C)nc2C)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(N(C)C)nc2C)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(N(C)C)nc2C)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cnc(N(C)C)nc2C)c1,test_scaffolds
CCOc1ccccc1NC(=O)c1cnc(N(C)C)nc1C,test_scaffolds
Cc1nc(N(C)C)ncc1C(=O)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(N(C)C)nc2C)cc1,test_scaffolds
Cc1nc(N(C)C)ncc1C(=O)Nc1ccccc1,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)C(NC(=O)c1ccco1)C(C)C,test_scaffolds
O=C(NCCOc1ccc(Cl)cc1)c1cc2ccccc2oc1=O,test_scaffolds
CN(Cc1ccc2c(c1)OCO2)C(=O)c1cccc2ccccc12,test_scaffolds
Cc1occc1C(=O)N(C)Cc1ccc2c(c1)OCO2,test_scaffolds
O=C(NCC1CCCO1)c1cc2c(s1)-c1ccsc1CC2,test_scaffolds
COc1cc(OC)c(OC)cc1CNC(=O)C1CC1C,test_scaffolds
O=C(NCc1ccccn1)C1CCN(c2ccccc2)C1=O,test_scaffolds
O=C(NCc1ccccn1)C1CCN(c2ccc(F)cc2)C1=O,test_scaffolds
O=C(NC1CC1)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccccc1O,test_scaffolds
COc1ccccc1C(=O)NCc1c(C)nn(-c2ccccc2)c1C,test_scaffolds
Cc1ccc(CN2CCCn3nc(C(=O)NC4CC4)cc3C2=O)cc1,test_scaffolds
O=C(NC1CC1)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2CC2C)cc1,test_scaffolds
N#Cc1cccc(C(=O)NCc2ccccc2CN2CCOCC2)c1,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)c1ccccc1Cl,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)c1cccc(Cl)c1,test_scaffolds
COc1cccc(C(=O)NCc2ccccc2CN2CCOCC2)c1,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)C1CCC1,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)c1cccc(F)c1,test_scaffolds
Cc1cccc(C(=O)NCc2ccccc2CN2CCOCC2)c1C,test_scaffolds
CN(Cc1ccsc1)C(=O)CCCc1c[nH]c2ccccc12,test_scaffolds
COc1ccc(CN(C(=O)c2cnccn2)C2CC2)cc1,test_scaffolds
CN(CC(=O)NC(C)(C)C)C(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1csc2nc(COc3ccc(C#N)cc3)cc(=O)n12,test_scaffolds
O=C(CN1CCSc2ccccc21)NCc1cccnc1,test_scaffolds
Nc1nc(SCC(=O)NCCOc2ccccc2)n[nH]1,test_scaffolds
COc1cccc(Nc2c(C)c(C)nc3ncnn23)c1,test_scaffolds
O=C(NCC1CCCO1)c1ccc2c(c1)nc1n2CCCCC1,test_scaffolds
O=C(NCc1ccccc1F)c1ccc2c(c1)nc1n2CCOC1,test_scaffolds
CCC(CC)C(=O)Nc1c(C)nc2ccc(Cl)cn2c1=O,test_scaffolds
O=C(NC1COc2ccccc2C1)N1CCOCC1,test_scaffolds
CCCNC(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1,test_scaffolds
CC(C)NC(=O)C1CCN(c2nc(-c3ccc(Cl)cc3)no2)CC1,test_scaffolds
Cn1c(=O)c2ccccc2n2c(COC(=O)C3CCC3)nnc12,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2cc(=O)c(O)co2)CC1,test_scaffolds
N#CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)N(C)Cc1cccnc1,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC1C(N)=O,test_scaffolds
O=C(CO)Nc1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(O)c1ccc(OCC(=O)N2CCCCC2)cc1,test_scaffolds
CCc1ccc(-c2csc(NC(=O)CO)n2)cc1,test_scaffolds
COc1ccc(-c2csc(NC(=O)CO)n2)cc1,test_scaffolds
O=C(CO)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)CO)n2)cc1C,test_scaffolds
CCOC(=O)c1c(NC(=O)CO)sc2c1CCC2,test_scaffolds
N#CC(C(=O)CO)c1nc(-c2ccccc2)cs1,test_scaffolds
Cc1cc(C)c(-c2csc(NC(=O)CO)n2)c(C)c1,test_scaffolds
CN(C)c1nc(N)nc(COC(=O)c2sccc2-n2cccc2)n1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(N)c(C(F)(F)F)c1,test_scaffolds
Nc1cc(Cl)ccc1NC(=O)NC1CCCCC1,test_scaffolds
COc1ccc(N)cc1NC(=O)NC1CCCCC1,test_scaffolds
N#Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1,test_scaffolds
Cc1oncc1C(=O)Nc1cc(Cl)ccc1N,test_scaffolds
COc1ccc(NC(=O)NC2CCCCC2)c(N)c1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccccc1O,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1cc(Cl)ccc1O,test_scaffolds
Cc1cccc(OCC(=O)N(C)Cc2cnn(Cc3ccccc3)c2)c1,test_scaffolds
Cc1cnc(C(=O)NCCc2ccc(-c3csc(C)n3)s2)cn1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(Cl)cc1N,test_scaffolds
Nc1cc(NC(=O)NC2CCCCC2)ccc1F,test_scaffolds
COC(=O)c1cc(CN(C)C(=O)c2cccnc2)oc1C,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1N,test_scaffolds
COC(=O)CC(NC(=O)C1CC1C)c1ccc(C)cc1,test_scaffolds
Cc1c(C(=O)NCC2COc3ccccc3O2)cnn1-c1ccccc1,test_scaffolds
CN(C)C(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1F,test_scaffolds
CN(C)C(=O)C1CCCN1S(=O)(=O)c1cccc(F)c1,test_scaffolds
CN(C)C(=O)C1CCCN1S(=O)(=O)c1cccc(Cl)c1,test_scaffolds
CC(C)c1ccc(S(=O)(=O)N2CCCC2C(=O)N(C)C)cc1,test_scaffolds
CN(C)c1nc(N)nc(COC(=O)CC2CCCCC2)n1,test_scaffolds
Cc1csc2nc(CSc3ccccn3)cc(=O)n12,test_scaffolds
Cc1ccc2c(COC(=O)Cn3nnc4ccccc43)cc(=O)oc2c1,test_scaffolds
CC(=O)c1ccccc1OCCOc1ccccc1C(N)=O,test_scaffolds
c1ccc(Oc2ccccc2NCCN2CCOCC2)cc1,test_scaffolds
O=C1NCCN1CCNc1ccc2c(c1)Cc1ccccc1-2,test_scaffolds
N#Cc1ccccc1CNCCc1ccc2c(c1)OCCO2,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C,test_scaffolds
CC1(NC(=O)OCc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
O=S(=O)(c1ccccc1)C1C=Cc2ccccc21,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
COC(=O)c1cc(Cl)c2cc(F)cc(F)c2n1,test_scaffolds
COC(=O)c1cc(N2CCCC2)c2cc(F)cc(F)c2n1,test_scaffolds
CCOC(=O)c1sc(C)nc1-c1ccc(OC)cc1,test_scaffolds
COC(=O)C(O)(c1cccs1)c1cccs1,test_scaffolds
COC(=O)NCCC1c2ccccc2SC1C,test_scaffolds
COC(=O)c1cc(Cl)c2cc(OC)ccc2n1,test_scaffolds
CCOC(=O)c1sc(N)nc1-c1ccc(C#N)cc1,test_scaffolds
C#CCn1c(=O)c(C)cn(C2CC(O)C(CO)O2)c1=O,test_scaffolds
CCOC(=O)CC1CCc2c1[nH]c1c(Br)cc(F)cc21,test_scaffolds
CC(O)c1ccn(S(=O)(=O)c2ccccc2)c1,test_scaffolds
COC(=O)C1CC(c2cccc(OC)n2)CN1C(=O)OC(C)(C)C,test_scaffolds
CCOC(=O)c1c(-c2ccccc2)cc(C)nc1C,test_scaffolds
CCOC(=O)c1cc2ccccc2nc1C(=O)OCC,test_scaffolds
CC(=O)c1cccc(C#Cc2cccc(C(C)=O)n2)n1,test_scaffolds
CSc1nnc(S(C)=O)cc1-c1ccccc1,test_scaffolds
CSc1nnc(S(C)=O)cc1-c1ccc(Br)cc1,test_scaffolds
CC1(C)COC(c2ccccc2N2CCOCC2)=N1,test_scaffolds
CC(=O)Nc1ccc2ccc(NC(=O)c3ccccc3)nc2n1,test_scaffolds
COc1cc(OC)c2c(c1)OC(=O)CC2c1ccccc1,test_scaffolds
COc1ccc(C2CC(=O)Oc3cc(OC)cc(OC)c32)cc1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(CC(C)C)s2)c2c(C)noc2n1,test_scaffolds
CC(C(=O)c1ccccc1)C(O)COCc1ccccc1,test_scaffolds
COc1ccc(C(=O)COC(=O)c2cnn(C)c2)cc1F,test_scaffolds
COC(=O)c1ccc2c(c1C(=O)OC)C(=O)CCC2(C)C,test_scaffolds
CC(C)CNC(=O)c1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
N#CCC(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1,test_scaffolds
COC(=O)c1ccccc1OCc1nc2ccccc2[nH]1,test_scaffolds
COc1ccc(C(C)=O)c(OCC(=O)N2CCc3sccc3C2)c1,test_scaffolds
CN1CCc2nc(N)c(C#N)c(-c3ccc(Br)cc3)c2C1,test_scaffolds
CC=CCc1c(C)nc2sc(C#N)c(N)c2c1C,test_scaffolds
COc1cccc(CNC(=O)COC(=O)c2cc(Cl)cn2C)c1,test_scaffolds
Brc1cc(Br)cc(C2OCCO2)c1,test_scaffolds
COc1cccc(OC)c1OCC(=O)N1CCc2sccc2C1,test_scaffolds
OC1c2ccccc2C2C(c3ccccc31)C2(F)F,test_scaffolds
c1csc(-c2n[nH]c(SCCN3CCOCC3)n2)c1,test_scaffolds
COc1ccc(CCNC(=O)C2(c3ccccc3)CC2)cc1OC,test_scaffolds
COc1cc2c(Cl)c(C#N)cnc2cc1OC(C)C,test_scaffolds
CCOC(=O)C1CN(C(=O)OCc2ccccc2)CCC1=O,test_scaffolds
CN(C)C(=O)C1CCCN1c1ncnc2sccc12,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CCC(C)c1ccccc1OCC(=O)N1CCC(C(N)=O)CC1,test_scaffolds
O=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
O=C(CCc1ccccc1Cl)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
Cn1ncc2c(NCC3COc4ccccc4C3)ncnc21,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N(C)Cc1c(F)cccc1Cl,test_scaffolds
Cn1ncc2c(NCCCOCc3ccco3)ncnc21,test_scaffolds
CCOC(=O)c1c(C)oc2nc(CN3CCOCC3)nc(N)c12,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,test_scaffolds
O=C(NCc1nnc2ccc(C(F)(F)F)cn12)c1ccncc1,test_scaffolds
O=C(c1cncn1-c1ccccc1)N1CCN(CC2CCCO2)CC1,test_scaffolds
CC1CCC(N(C)C(=O)CSc2nnc(-c3ccco3)n2N)CC1,test_scaffolds
OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
Cc1csc2nc(COC(=O)C3CCCO3)cc(=O)n12,test_scaffolds
CC1(c2ccccc2)C(=O)OC(C#N)C12CCCCC2,test_scaffolds
COc1ccc(CCN(C)c2ncccn2)cc1OC,test_scaffolds
CC(Sc1nnnn1C)C(=O)NC(C)c1ccccc1,test_scaffolds
CC(=O)Oc1ccccc1C(=O)Oc1cccc(CO)c1,test_scaffolds
CC(C)(C)n1nc(Cc2ccccc2)c2c(N)ncnc21,test_scaffolds
Cc1cccc(Cc2nn(C(C)(C)C)c3ncnc(N)c23)c1,test_scaffolds
Cc1ccc(N)c(OCCOc2ccccc2N)c1,test_scaffolds
CCOc1ccc(OCCC(=O)Nc2cccc(N)c2)cc1,test_scaffolds
CCOc1ccc(OCCC(=O)Nc2ccccc2N)cc1,test_scaffolds
CCOc1ccccc1OCCC(=O)Nc1cccc(N)c1,test_scaffolds
CCOc1ccccc1OCCC(=O)Nc1ccccc1N,test_scaffolds
COc1cccc(OCCC(=O)Nc2cc(N)ccc2C)c1,test_scaffolds
COc1cccc(OCCC(=O)Nc2ccc(N)cc2C)c1,test_scaffolds
COc1cccc(OCCC(=O)Nc2cccc(N)c2C)c1,test_scaffolds
COc1ccc(N)cc1NC(=O)CCOc1ccccc1C,test_scaffolds
COc1ccc(NC(=O)CCOc2ccccc2C)c(N)c1,test_scaffolds
COc1cc(N)ccc1NC(=O)CCOc1ccccc1C,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cc(N)ccc1C,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(N)cc1C,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cccc(N)c1C,test_scaffolds
COc1ccc(OCCC(=O)Nc2cc(N)ccc2C)cc1,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccc(N)cc2C)cc1,test_scaffolds
COc1ccc(OCCC(=O)Nc2cccc(N)c2C)cc1,test_scaffolds
CC1CCN(C(=O)C(C)Sc2nnc(-c3ccccc3)o2)CC1,test_scaffolds
CC1OC(n2cc(Cl)c(=O)[nH]c2=O)C(O)C1O,test_scaffolds
Nc1nc2c(ccn2C2OC(CO)C(O)C2O)c(=O)[nH]1,test_scaffolds
CC1OC(n2cc(F)c(=O)[nH]c2=O)C2OC(C)(C)OC12,test_scaffolds
CC1(C)OC2C(CO)OC(n3cc(Cl)c(=O)[nH]c3=O)C2O1,test_scaffolds
COC(=O)c1ccc2c(c1)C(c1ccccc1)CC(=O)O2,test_scaffolds
O=C(NCCCN1CCOCC1)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
C=CCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(CN2CCc3ccccc3C2)cc1,test_scaffolds
COCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1,test_scaffolds
COc1nc(N)c(C#N)c(-c2ccc(Cl)c(Cl)c2)c1C#N,test_scaffolds
Cc1cc(=O)n2nc(Cc3ccccc3)sc2n1,test_scaffolds
NC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
CC(c1ccc(F)cc1)N(C)C(=O)CSc1nnnn1C,test_scaffolds
COc1ccccc1CNc1ncccc1C(=O)NCc1ccccc1,test_scaffolds
COc1ccccc1CNC(=O)c1cccnc1NCc1ccccc1,test_scaffolds
COc1ccc(CNc2ccc(-c3ccccc3)nn2)cc1OC,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccc(C#N)cc2OC)C1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NCCc2nnc3ccccn23)s1,test_scaffolds
Cc1ccc(O)c(C(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccccc1O,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc[nH]c1=O,test_scaffolds
CCCn1ccnc1SCc1nc2ccccc2c(=O)[nH]1,test_scaffolds
CCOC(=O)N1CCN(Cc2nnc(-c3ccc(OC)cc3)o2)CC1,test_scaffolds
CC(C)CN1CCOC(CSc2nc3ccccc3[nH]2)C1,test_scaffolds
Cc1cc(N)nc(SC(C)C(=O)N2CCC(C)CC2)n1,test_scaffolds
Nc1nccnc1C(=O)N1CCN(c2ncccn2)CC1,test_scaffolds
Oc1ccc(N2CCN(c3ccc4nnnn4n3)CC2)cc1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)Nc1ccccc1N1CCCCC1,test_scaffolds
Cc1cc(NC(=O)C2CCN(c3ncnc4c3cnn4C)CC2)no1,test_scaffolds
Cc1ccc(C(=O)NCCCN2CCOCC2)c2ccccc12,test_scaffolds
CCOC(=O)c1oc2ccccc2c1COC(=O)c1nccnc1N,test_scaffolds
CCOc1cc(C#N)ccc1OCCOc1ccc(C#N)cc1,test_scaffolds
Cn1nnnc1NCc1ccc(OCc2ccccc2)cc1,test_scaffolds
Cn1nnnc1NCc1ccc(OCc2ccc(Cl)cc2)cc1,test_scaffolds
Cn1nnnc1NCc1ccc(OCc2ccccc2Cl)cc1,test_scaffolds
COc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,test_scaffolds
CC(C)(C)OC(=O)N1CCNC(c2ccc3c(c2)OCO3)C1,test_scaffolds
OC(COc1ccc(Cl)cc1)(c1ccccc1)c1ccccn1,test_scaffolds
Cc1c(C#N)c(SCC(=O)NC2CC2)nc2c1CCC2,test_scaffolds
O=C(OCC(=O)N1CCCCCC1)c1cnc2ccccc2n1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)CSc2nncs2)c1C,test_scaffolds
COc1cccc(-c2cnn3c(N)c(C#N)cnc23)c1,test_scaffolds
COc1cccc(-c2cnn3c(C)c(C(C)=O)cnc23)c1,test_scaffolds
N#Cc1cnc2c(-c3ccc(F)cc3)cnn2c1N,test_scaffolds
Cc1nc2nc(-c3ccncc3)nn2c(N)c1C#N,test_scaffolds
CC(Sc1nc(C(C)C)n[nH]1)C(=O)c1ccc(F)cc1,test_scaffolds
CC(C)Cc1c(C#N)c(N)nc2sc(C#N)c(N)c12,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N(C)Cc1ccc(C(C)(C)C)cc1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2c(C)nn(C)c2C)cc1F,test_scaffolds
CCOc1ccc(C(C)NC(=O)Cc2c(C)nn(C)c2C)cc1,test_scaffolds
Cc1cnc(NC(=O)CNC(=O)c2ccco2)s1,test_scaffolds
O=C(c1cccc(F)c1)N1CCCC1c1ccc2c(c1)OCCCO2,test_scaffolds
Cc1noc(C(C)C)c1C(=O)OCc1cnn(-c2ccccc2)c1,test_scaffolds
CNc1snc(C)c1C(=O)OCC1COc2ccccc2O1,test_scaffolds
c1csc(-c2noc(CCCSc3nc4ncccn4n3)n2)c1,test_scaffolds
Oc1ccc(N2CCN(Cc3cccc4cccnc34)CC2)cc1,test_scaffolds
CCc1noc(C)c1C(=O)NC(c1ccccc1)C1CC1,test_scaffolds
Cc1ccoc1C(=O)N(Cc1c(C)noc1C)c1ccccc1,test_scaffolds
Cn1c(=O)c2c(nc(Sc3nc4ccccc4o3)n2C)n(C)c1=O,test_scaffolds
CC(C(=O)NC1CC1)N1CCN(C(C(N)=O)c2ccc(F)cc2)CC1,test_scaffolds
CC1CCC(NC(=O)COc2ccc(-n3cnnn3)cc2)CC1,test_scaffolds
COC(=O)c1cc(CN(C)C(=O)c2cccc3ncccc23)oc1C,test_scaffolds
COc1ccnc(NCc2ccccc2S(=O)(=O)N(C)C)n1,test_scaffolds
Cc1cc(C)cc(Cn2nnc3ccccc3c2=O)c1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(C(C)C)s2)c2c(C)noc2n1,test_scaffolds
CC(=O)c1ccccc1OCCOC(=O)c1ccc2c(c1)OCCO2,test_scaffolds
Nc1ccc(NC(=O)NC2CCCCC2)c(Cl)c1,test_scaffolds
Nc1ccccc1OCC(=O)N1CCc2sccc2C1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(N)cc1Cl,test_scaffolds
Nc1ccc(Cl)cc1NC(=O)C1CCCCC1,test_scaffolds
Nc1cc(NC(=O)NC2CCCCC2)ccc1Cl,test_scaffolds
Nc1ccc(F)c(NC(=O)NC2CCCCC2)c1,test_scaffolds
Cc1onc(C=Cc2cnn(-c3ccccc3)c2)c1N,test_scaffolds
COc1cc(N)ccc1NC(=O)NC1CCCCC1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(Cl)c(N)c1,test_scaffolds
Nc1ccc(Cl)cc1NC(=O)NC1CCCCC1,test_scaffolds
Nc1cc(F)ccc1NC(=O)NC1CCCCC1,test_scaffolds
CC1CN(CC(=O)Nc2cc(N)ccc2F)CCO1,test_scaffolds
Cc1c(N)cccc1NC(=O)C(C)N1CCOC(C)C1,test_scaffolds
CC(C(=O)Nc1cc(N)ccc1F)N1CCOCC1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(Cl)c(N)c2)CCO1,test_scaffolds
CC1CN(C(C)C(=O)Nc2cccc(N)c2)CC(C)O1,test_scaffolds
COc1cc(N)ccc1NC(=O)CN1CCOC(C)C1,test_scaffolds
CN(CCCC(=O)Nc1ccccc1N)c1ccccc1,test_scaffolds
CC1CN(CC(=O)Nc2cc(N)ccc2F)CC(C)O1,test_scaffolds
CC1CN(C(C)C(=O)Nc2cc(N)ccc2F)CCO1,test_scaffolds
Cc1cc(N)ccc1NC(=O)CCCN(C)c1ccccc1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(N)cc2Cl)CCO1,test_scaffolds
COc1ccc(NC(=O)C(C)N2CCOC(C)C2)c(N)c1,test_scaffolds
Cc1c(N)cccc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(F)c(N)c2)CC(C)O1,test_scaffolds
Cc1c(N)cccc1NC(=O)CN1CCOC(C)C1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(F)cc2N)CCO1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(F)cc2N)CCO1,test_scaffolds
Nc1ccc(F)c(NC(=O)CN2CCOCC2)c1,test_scaffolds
Cc1ccc(N)cc1NC(=O)CCCN(C)c1ccccc1,test_scaffolds
Nc1cc(NC(=O)CN2CCOCC2)ccc1F,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2N)CC(C)O1,test_scaffolds
Cc1cc(N)ccc1NC(=O)C(C)N1CC(C)OC(C)C1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(Cl)cc2N)CC(C)O1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(F)cc2N)CC(C)O1,test_scaffolds
CC1CN(C(C)C(=O)Nc2cc(Cl)ccc2N)CCO1,test_scaffolds
COc1ccc(NC(=O)C(C)N2CCOCC2)c(N)c1,test_scaffolds
CC1CN(C(C)C(=O)Nc2cc(N)ccc2F)CC(C)O1,test_scaffolds
CN(CCCC(=O)Nc1cccc(N)c1)c1ccccc1,test_scaffolds
Cc1c(N)cccc1NC(=O)C(C)N1CC(C)OC(C)C1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(N)cc2Cl)CCO1,test_scaffolds
CC(C(=O)Nc1ccc(F)cc1N)N1CCOCC1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(F)cc2N)CC(C)O1,test_scaffolds
CC(C(=O)Nc1ccc(N)cc1Cl)N1CCOCC1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(F)c(N)c2)CCO1,test_scaffolds
Cc1c(N)cccc1NC(=O)CCCN(C)c1ccccc1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(Cl)cc2N)CCO1,test_scaffolds
COc1ccc(NC(=O)CN2CC(C)OC(C)C2)c(N)c1,test_scaffolds
Cc1ccc(N)cc1NC(=O)CN1CCOC(C)C1,test_scaffolds
Cc1ccc(N)cc1NC(=O)C(C)N1CCOC(C)C1,test_scaffolds
Cc1cc(N)ccc1NC(=O)C(C)N1CCOCC1,test_scaffolds
CC1CN(CC(=O)Nc2cc(Cl)ccc2N)CC(C)O1,test_scaffolds
Cc1cc(N)ccc1NC(=O)CN1CCOC(C)C1,test_scaffolds
Cc1cc(N)ccc1NC(=O)C(C)N1CCOC(C)C1,test_scaffolds
CC(C(=O)Nc1cc(Cl)ccc1N)N1CCOCC1,test_scaffolds
CC(C(=O)Nc1ccc(Cl)cc1N)N1CCOCC1,test_scaffolds
CC(C(=O)Nc1ccc(Cl)c(N)c1)N1CCOCC1,test_scaffolds
COc1cc(N)ccc1NC(=O)C(C)N1CCOC(C)C1,test_scaffolds
Cc1ccc(N)cc1NC(=O)C(C)N1CC(C)OC(C)C1,test_scaffolds
COc1ccc(NC(=O)CN2CCOC(C)C2)c(N)c1,test_scaffolds
CC1CN(CC(=O)Nc2cc(Cl)ccc2N)CCO1,test_scaffolds
CC(C(=O)Nc1ccc(F)c(N)c1)N1CCOCC1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(F)c(N)c2)CC(C)O1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(F)c(N)c2)CCO1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(Cl)cc2N)CCO1,test_scaffolds
COc1cc(N)ccc1NC(=O)C(C)N1CCOCC1,test_scaffolds
Cc1c(N)cccc1NC(=O)C(C)N1CCOCC1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(Cl)c(N)c2)CCO1,test_scaffolds
Cc1ccc(N)cc1NC(=O)C(C)N1CCOCC1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccccc2N)CCO1,test_scaffolds
CC1CN(C(C)C(=O)Nc2cccc(N)c2)CCO1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccccc2N)CC(C)O1,test_scaffolds
Nc1ccc(Cl)cc1NC(=O)CN1CCOCC1,test_scaffolds
Nc1cc(F)ccc1NC(=O)CN1CCOCC1,test_scaffolds
OCc1c(N2CCc3ccccc3C2)nc2sccn12,test_scaffolds
OCc1c(OCc2ccccc2)nc2sccn12,test_scaffolds
O=C1CN(c2nc3sccn3c2CO)CCN1,test_scaffolds
CC1CCCC(Oc2nc3sccn3c2CO)C1,test_scaffolds
OCc1c(OC2CCCCC2)nc2sccn12,test_scaffolds
OCc1c(N2CCCCCC2)nc2sccn12,test_scaffolds
CC(Oc1nc2sccn2c1CO)c1ccccc1,test_scaffolds
CC1CCCCC1Oc1nc2sccn2c1CO,test_scaffolds
OCc1c(OCc2ccc(Cl)cc2)nc2sccn12,test_scaffolds
CC1CCC(Oc2nc3sccn3c2CO)CC1,test_scaffolds
CC1CC(Oc2nc3sccn3c2CO)CC(C)(C)C1,test_scaffolds
OCc1c(OCc2ccccc2Cl)nc2sccn12,test_scaffolds
CCC1CCCCC1Oc1nc2sccn2c1CO,test_scaffolds
Nc1ccccc1NC(=O)CCOc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)Nc2ccccc2N)c1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2cccc(N)c2C)c1,test_scaffolds
Cc1cc(N)ccc1NC(=O)CCOc1ccccc1F,test_scaffolds
Cc1cccc(OCCC(=O)Nc2cc(N)ccc2C)c1,test_scaffolds
Nc1ccc(Cl)cc1NC(=O)CCn1cncn1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)Nc2cc(N)ccc2C)c1,test_scaffolds
Cc1ccc(N)cc1NC(=O)CCOc1cccc(Br)c1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2cccc(N)c2)c1C,test_scaffolds
NC(=O)C1CCCN(C(=O)COc2ccccc2N)C1,test_scaffolds
CCN(CCCC(=O)Nc1ccccc1N)c1ccccc1,test_scaffolds
Cc1cc(N)ccc1NC(=O)CCOc1ccc(C#N)cc1,test_scaffolds
CCc1ccc(OCCC(=O)Nc2cc(N)ccc2C)cc1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2cc(N)ccc2C)cc1C,test_scaffolds
Nc1cccc(NC(=O)CCOc2cccc(Cl)c2)c1,test_scaffolds
Cc1c(N)cccc1NC(=O)CCOc1ccc(C#N)cc1,test_scaffolds
COc1ccc(C(=O)NCCc2cccs2)cc1N,test_scaffolds
Nc1ccc2nc(NC(=O)C3CCCO3)sc2c1,test_scaffolds
NC(=O)C1CCN(C(=O)COc2ccccc2N)CC1,test_scaffolds
Nc1ccccc1OCC(=O)N1CCCCC1CCO,test_scaffolds
Nc1ccc(F)c(NC(=O)CCOc2ccc(F)cc2)c1,test_scaffolds
Nc1cc(F)ccc1NC(=O)CCOc1cccc(F)c1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2cc(N)ccc2C)c(C)c1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2ccccc2N)cc1C,test_scaffolds
Cc1cc(N)ccc1NC(=O)CCOc1cccc(Br)c1,test_scaffolds
Nc1cc(C(F)(F)F)ccc1NC(=O)CCn1cncn1,test_scaffolds
O=C1OCCC1Sc1nnc(Nc2cccc(F)c2)s1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2ccccc2N)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)n2ccc(C(=O)N3CCOCC3)n2)cc1,test_scaffolds
CCc1ccc(OCCC(=O)Nc2ccccc2N)cc1,test_scaffolds
Cc1ccc(Oc2ccc3c(c2)C(=O)C(=O)N3)cc1,test_scaffolds
Nc1ccc(-n2cnc3ccccc32)cc1C(F)(F)F,test_scaffolds
Cc1ccc(N)cc1NC(=O)CCOc1ccc(Br)cc1,test_scaffolds
Nc1ccc(NC(=O)CCn2cncn2)cc1C(F)(F)F,test_scaffolds
Cc1ccccc1OCCC(=O)Nc1cc(N)ccc1F,test_scaffolds
O=C1CCCCC1Sc1nnc(NC2CC2)s1,test_scaffolds
O=C(CSc1nnc(NC2CC2)s1)NCC1CCCCC1,test_scaffolds
O=C(CSc1nnc(NC2CC2)s1)NC1CCCC1,test_scaffolds
Nc1cccc(NC(=O)CCOc2ccc(F)cc2F)c1,test_scaffolds
O=C(CSc1nnc(NC2CC2)s1)NC1CCCCC1,test_scaffolds
COc1cccc(OCCC(=O)Nc2ccccc2N)c1,test_scaffolds
CC(C)(C)OC(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
Nc1cc(NC(=O)CCOc2ccc(F)cc2)ccc1F,test_scaffolds
CC(Sc1nnc(NC2CC2)s1)C(=O)NC1CCCC1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccccc2N)c1C,test_scaffolds
CCc1ccc(OCCC(=O)Nc2ccc(N)cc2C)cc1,test_scaffolds
CC1CC(C)CN(C(=O)COc2ccccc2N)C1,test_scaffolds
Nc1cccc(S(=O)(=O)N2CCc3ccccc32)c1,test_scaffolds
COc1ccc(N)cc1NC(=O)CCn1cncn1,test_scaffolds
Nc1ccccc1NC(=O)CCOc1ccc(F)cc1F,test_scaffolds
Cc1cccc(N)c1C(=O)N1CCCc2ccccc21,test_scaffolds
Cc1ccc(OCCC(=O)Nc2cccc(N)c2)c(C)c1,test_scaffolds
Cc1c(N)cccc1NC(=O)CCOc1ccccc1,test_scaffolds
Cc1cccc(C)c1OCCC(=O)Nc1cccc(N)c1,test_scaffolds
N#Cc1ccc(OCCC(=O)Nc2ccc(F)c(N)c2)cc1,test_scaffolds
Cc1oncc1C(=O)Nc1nc2ccc(N)cc2s1,test_scaffolds
Nc1ccccc1NC(=O)CCOc1cccc(Br)c1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccc(N)cc2C)c1,test_scaffolds
Nc1cccc(NC(=O)CCOc2ccccc2Cl)c1,test_scaffolds
Nc1ccccc1NC(=O)CCOc1ccc(Br)cc1,test_scaffolds
Cc1cccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)c1N,test_scaffolds
CC(C)c1csc(NC(=O)CCC2Cc3ccccc3NC2=O)n1,test_scaffolds
CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CC1CN(C(=O)Cn2cnc3ccsc3c2=O)CC(C)O1,test_scaffolds
CCn1c(=O)n(Cc2cc(Cl)c3c(c2)OCCO3)c2ccccc21,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)Nc1ccc(N2CCOCC2)nc1,test_scaffolds
COCCCNC(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
O=C1CSc2ccc(C(=O)NCc3nnc4n3CCC4)cc2N1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCCn1c(C)nc2ccccc21,test_scaffolds
O=C(Nc1ccccc1O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
COc1cccc2sc(NC(=O)CCc3ccco3)nc12,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1ccc(O)c(Cl)c1,test_scaffolds
CC1CN(CCC(=O)NC(C)c2ccccc2)CC(C)O1,test_scaffolds
COC(=O)c1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
N#CCSc1nc(N)c(C#N)c(-c2ccc(O)cc2)c1C#N,test_scaffolds
CCCCn1c(SC2CCCCNC2=O)n[nH]c1=O,test_scaffolds
CC(C)c1ccc(-n2nnnc2SC2CCCCNC2=O)cc1,test_scaffolds
COc1ccc(OCCN(C)c2ccc3nnnn3n2)cc1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
Nc1cnc2c(ccc3nn(-c4ccccc4)nc32)n1,test_scaffolds
O=c1c(=Cc2cccc(O)c2)sc2n1CCCN=2,test_scaffolds
COc1cc(C=c2sc3n(c2=O)CCCN=3)cc(OC)c1O,test_scaffolds
CC(=O)Nc1ccccc1-c1nc2ccccc2c(=O)[nH]1,test_scaffolds
CCCC(=O)Nc1cc(N(C)C)nc2ccccc12,test_scaffolds
Nc1cc(NC(=O)CCOc2ccccc2)ccc1F,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccc(F)c(N)c2)c1,test_scaffolds
Cc1cc(N)ccc1NC(=O)CCOc1ccc(F)cc1,test_scaffolds
Cc1c(N)cccc1NC(=O)CCOc1ccccc1F,test_scaffolds
Nc1cc(Cl)ccc1C(=O)NCCc1cccs1,test_scaffolds
COc1ccc(C(=O)N2CCCc3ccccc32)cc1N,test_scaffolds
Cc1cccc(C)c1OCCC(=O)Nc1ccccc1N,test_scaffolds
Nc1ccccc1NC(=O)CCOc1ccc(F)cc1,test_scaffolds
Cc1ccc(N)cc1NC(=O)CCOc1ccccc1F,test_scaffolds
Cc1cc(N)ccc1NC(=O)CCOc1ccccc1C,test_scaffolds
N#Cc1ccc(OCCC(=O)Nc2ccc(F)cc2N)cc1,test_scaffolds
COc1cc(N)ccc1NC(=O)CCn1cncn1,test_scaffolds
Cc1cc(C)cc(OCCC(=O)Nc2cc(N)ccc2C)c1,test_scaffolds
Cc1cc(N)ccc1NC(=O)CCOc1cccc(C)c1C,test_scaffolds
N#CCc1ccc(OCCC(=O)Nc2ccccc2N)cc1,test_scaffolds
Cc1ccccc1OCCC(=O)Nc1ccccc1N,test_scaffolds
Nc1ccc(Cl)cc1NC(=O)CCOc1ccccc1,test_scaffolds
CC(C)c1ccccc1OCCC(=O)Nc1ccccc1N,test_scaffolds
CCc1c(C)nc(N2CCN(CCO)CC2)[nH]c1=O,test_scaffolds
N#Cc1ccc(OCCC(=O)Nc2ccccc2N)cc1,test_scaffolds
Cc1ccc(N)cc1NC(=O)CCOc1c(C)cccc1C,test_scaffolds
O=C1Nc2ccc(Oc3ccccc3Cl)cc2C1=O,test_scaffolds
Cc1ccc(OCCC(=O)Nc2cccc(N)c2)cc1C,test_scaffolds
Nc1ccccc1NC(=O)CCOc1ccccc1F,test_scaffolds
Cc1ccccc1OCCC(=O)Nc1cccc(N)c1,test_scaffolds
COc1ccc(NC(=O)CCn2cncn2)c(N)c1,test_scaffolds
Nc1cc(F)ccc1NC(=O)CCOc1ccc(F)cc1,test_scaffolds
COc1cccc(OCCC(=O)Nc2cccc(N)c2)c1,test_scaffolds
Cc1cc(C)cc(OCCC(=O)Nc2ccccc2N)c1,test_scaffolds
Cc1cccc(N)c1C(=O)NCCc1cccs1,test_scaffolds
N#Cc1ccc(OCCC(=O)Nc2cccc(N)c2)cc1,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccccc2N)cc1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccc(F)cc2N)c1,test_scaffolds
Cc1ccc2nc(COC(=O)CNC(=O)C(C)(C)C)cc(=O)n2c1,test_scaffolds
Nc1cccc(NC(=O)CCOc2ccc(Cl)cc2)c1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2cccc(N)c2)c1,test_scaffolds
COc1ccc(N)cc1NC(=O)CN1CCOC(C)C1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)Nc2cccc(N)c2)c1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccccc1N,test_scaffolds
Cc1ccc(N)cc1NC(=O)CCOc1cccc(C)c1C,test_scaffolds
Cc1cc(C)cc(OCCC(=O)Nc2ccc(N)cc2C)c1,test_scaffolds
Nc1cccc(NC(=O)CCOc2ccc(Br)cc2)c1,test_scaffolds
N#Cc1ccc(OCCC(=O)Nc2cc(N)ccc2F)cc1,test_scaffolds
Cc1ccccc1OCCC(=O)Nc1ccc(F)cc1N,test_scaffolds
Nc1cccc(NC(=O)CCOc2cccc(Br)c2)c1,test_scaffolds
Cc1c(N)cccc1NC(=O)CCOc1cccc(F)c1,test_scaffolds
Cc1cc(N)ccc1NC(=O)CCOc1ccc(Br)cc1,test_scaffolds
Nc1ccc2nc(NC(=O)c3ccncc3)sc2c1,test_scaffolds
Nc1ccccc1NC(=O)CCN1CCCc2ccccc21,test_scaffolds
Cc1cc(C)cc(OCCC(=O)Nc2cccc(N)c2)c1,test_scaffolds
CCc1ccc(OCCC(=O)Nc2cccc(N)c2)cc1,test_scaffolds
Nc1ccc2nc(NC(=O)CCc3ccccc3)sc2c1,test_scaffolds
Nc1ccc(Cl)cc1C(=O)NCCc1cccs1,test_scaffolds
Cc1ccc(N)cc1NC(=O)CCOc1cccc(F)c1,test_scaffolds
COc1ccc(N)cc1NC(=O)C(C)N1CCOCC1,test_scaffolds
Cc1cccc(C(=O)N2CCCc3ccccc32)c1N,test_scaffolds
Nc1ccccc1NC(=O)CCOc1ccccc1Cl,test_scaffolds
Cc1ccc(N)cc1NC(=O)CCOc1ccc(C#N)cc1,test_scaffolds
CC(C)c1ccccc1OCCC(=O)Nc1cccc(N)c1,test_scaffolds
Cc1ccccc1OCCC(=O)Nc1ccc(F)c(N)c1,test_scaffolds
Nc1cc(F)ccc1NC(=O)CCOc1ccccc1F,test_scaffolds
Cc1c(N)cccc1NC(=O)CCOc1ccc(F)cc1,test_scaffolds
Nc1cccc(NC(=O)CCOc2cccc(F)c2)c1,test_scaffolds
Nc1cccc(NC(=O)CCOc2ccccc2F)c1,test_scaffolds
Nc1ccc(NC(=O)CCn2cncn2)c(Cl)c1,test_scaffolds
COc1ccc(N)cc1NC(=O)CCOc1ccccc1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2ccc(N)cc2C)cc1C,test_scaffolds
Nc1ccc(F)c(NC(=O)CCOc2ccccc2F)c1,test_scaffolds
Nc1ccccc1OCC(=O)N1CCC(O)CC1,test_scaffolds
Nc1ccccc1NC(=O)CCOc1cccc(Cl)c1,test_scaffolds
Cc1ccc(N)cc1NC(=O)CCOc1ccccc1C,test_scaffolds
Nc1ccccc1S(=O)(=O)N1CCc2ccccc21,test_scaffolds
Cc1ccc(OCCC(=O)Nc2ccc(N)cc2C)c(C)c1,test_scaffolds
CCN(CCCC(=O)Nc1cccc(N)c1)c1ccccc1,test_scaffolds
Nc1cccc(NC(=O)CCN2CCCc3ccccc32)c1,test_scaffolds
Cc1cc(N)ccc1NC(=O)CCOc1c(C)cccc1C,test_scaffolds
N#CCc1ccc(OCCC(=O)Nc2cccc(N)c2)cc1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)Nc2ccc(N)cc2C)c1,test_scaffolds
COc1ccc(C(=O)N2c3ccccc3CCC2C)cc1N,test_scaffolds
N#Cc1ccccc1OCCC(=O)Nc1cc(N)ccc1F,test_scaffolds
N#Cc1cccc(OCCC(=O)Nc2ccc(F)cc2N)c1,test_scaffolds
CC(C)(C)c1cc(=O)[nH]c(N2CCN(CCO)CC2)n1,test_scaffolds
NC1=NC(c2ccco2)n2c(nc(=O)c3ccccc32)N1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)COC(=O)C1(O)CCCCC1,test_scaffolds
CC(C)(CNc1ncnc2c1oc1ccccc12)N1CCOCC1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C2CCCCC2)c(C(F)(F)F)c1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)Cc2cccc(F)c2)cc1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(CNC(=O)C2CC2)cc1,test_scaffolds
CC1CCN(C(=O)COc2ccc(N(C)S(C)(=O)=O)cc2)CC1,test_scaffolds
O=C(NCc1ccco1)c1cn2c3c(cccc3c1=O)CCC2,test_scaffolds
O=C(NCC1CCCO1)c1cn2c3c(cccc3c1=O)CCC2,test_scaffolds
O=C(c1cn2c3c(cccc3c1=O)CCC2)N1CCCC1,test_scaffolds
NC(=O)Nc1ccc(C(=O)NC2CCOc3ccccc32)cc1,test_scaffolds
Cc1nc(-c2cccnc2)sc1C(=O)NC1CCCC1,test_scaffolds
O=C(c1ccc(N2CCOCC2)nc1)N1CCc2sccc2C1,test_scaffolds
N#Cc1ccccc1OCCC(=O)Nc1ccc(F)c(N)c1,test_scaffolds
O=C(Nc1cccc2c1NCCC2)c1ccc2c(c1)OCO2,test_scaffolds
NC(=O)c1ccccc1OCCC(=O)Nc1ccccc1N,test_scaffolds
Cc1c(N)cccc1NC(=O)CCOc1ccccc1C#N,test_scaffolds
N#Cc1cccc(OCCC(=O)Nc2ccc(F)c(N)c2)c1,test_scaffolds
Cc1cc(N)ccc1NC(=O)CCOc1ccccc1C#N,test_scaffolds
O=C(CCOc1ccccc1)Nc1cccc2c1CCCN2,test_scaffolds
Cc1ccc(N)cc1NC(=O)CCOc1cccc(C#N)c1,test_scaffolds
Cc1cc(N)ccc1NC(=O)CCOc1cccc(C#N)c1,test_scaffolds
N#Cc1ccccc1OCCC(=O)Nc1ccc(F)cc1N,test_scaffolds
Nc1ccccc1CC(=O)Nc1ccc2c(c1)OCCCO2,test_scaffolds
NC(=O)c1ccccc1OCCC(=O)Nc1cccc(N)c1,test_scaffolds
N#Cc1cccc(OCCC(=O)Nc2cc(N)ccc2F)c1,test_scaffolds
Cc1c(N)cccc1NC(=O)CCOc1cccc(C#N)c1,test_scaffolds
Cc1ccc(N)cc1NC(=O)CCOc1ccccc1C#N,test_scaffolds
Nc1ccccc1OCC(=O)Nc1cccc2cccnc12,test_scaffolds
Cn1nccc1C(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
Cc1cccc(C2N=C(N)Nc3nc(=O)c4ccccc4n32)c1,test_scaffolds
NC1=NC(c2cccc(O)c2)n2c(nc(=O)c3ccccc32)N1,test_scaffolds
NC1=NC(c2cccc(F)c2)n2c(nc(=O)c3ccccc32)N1,test_scaffolds
COc1ccccc1C1N=C(N)Nc2nc(=O)c3ccccc3n21,test_scaffolds
COc1cccc(C2N=C(N)Nc3nc(=O)c4ccccc4n32)c1,test_scaffolds
CC1CN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC(C)O1,test_scaffolds
CC1CCN(C(=O)c2ccc(CSc3ncn[nH]3)cc2)CC1,test_scaffolds
NC1=NC(c2ccccc2Cl)n2c(nc(=O)c3ccccc32)N1,test_scaffolds
NC1=NC(c2cc(F)cc(F)c2)n2c(nc(=O)c3ccccc32)N1,test_scaffolds
COCC(C)NC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
COC(=O)c1ccc2c(=O)[nH]c(-c3cccc(O)c3)nc2c1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(N)c2C)c2ccccc2n1,test_scaffolds
Nc1nccnc1C(=O)N1CCC(c2nc3ccccc3o2)CC1,test_scaffolds
Cc1cc(C(=O)Nc2cc(N)ccc2C)c2ccccc2n1,test_scaffolds
O=C(Cc1cccc(F)c1)NCCC1CNc2ccccc21,test_scaffolds
NC(C(=O)N1CCN(c2ccccc2)CC1)c1ccccc1,test_scaffolds
CCc1cccc(OCCC(=O)Nc2cc(N)ccc2C)c1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCCC1CNc2ccccc21,test_scaffolds
CCc1cccc(OCCC(=O)Nc2ccc(N)cc2C)c1,test_scaffolds
CC(C)c1noc2ncc(C(=O)NCc3ccccn3)cc12,test_scaffolds
O=C(NCc1cccs1)c1occc1COc1ccccc1,test_scaffolds
CC1CN(Cc2c(-c3ccccc3)nc3sccn23)CCO1,test_scaffolds
CC1CN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CCO1,test_scaffolds
COc1ccc(OC)c(CC(=O)N(C)Cc2ccccc2)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)N2CCN(c3ccccc3)CC2)c1,test_scaffolds
Cc1cc(CN2CCN(C(C)C(=O)NC3CCCCC3C)CC2)on1,test_scaffolds
Cc1cc(CN2CCN(C(C(=O)N(C)C)c3ccccc3)CC2)on1,test_scaffolds
CCCn1nc(C(=O)N2CCC(C)Sc3ccccc32)ccc1=O,test_scaffolds
CCC(C(=O)NCc1nc2ccccc2[nH]1)c1ccccc1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2nc3ccccc3[nH]2)cc1OC,test_scaffolds
CC(NC(=O)C1CCCO1)c1nc2ccccc2[nH]1,test_scaffolds
O=C(Cc1cn2ccsc2n1)Nc1ccncc1,test_scaffolds
CC(=O)N1CCc2cc(C(=O)Nc3ccncc3)ccc21,test_scaffolds
Cc1cc(C(=O)Nc2ccc(F)c(N)c2)c2ccccc2n1,test_scaffolds
NC(=O)c1ccc(NC(=O)C2CCc3ccccc3N2)cc1,test_scaffolds
COc1ccc(C(=O)N2CCCc3cc(C)ccc32)cc1N,test_scaffolds
NC(C(=O)Nc1ccc2c(c1)OCCCO2)c1ccccc1,test_scaffolds
COc1cccc(C(=O)Nc2cccc3c2NCCC3)c1O,test_scaffolds
CC1Cc2ccccc2N1C(=O)C1CNc2ccccc2O1,test_scaffolds
N#Cc1ccc(COc2ccc3c(c2)CCC(=O)N3)c(F)c1,test_scaffolds
Cc1cc(C(=O)Nc2cc(N)ccc2F)c2ccccc2n1,test_scaffolds
Cc1ccccc1CC(=O)NCCC1CNc2ccccc21,test_scaffolds
O=C(C1Cc2ccccc2CN1)N1CCCc2ccccc21,test_scaffolds
Nc1ccc(C(=O)NCC(=O)NCCc2ccccn2)cc1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(N)cc2C)c2ccccc2n1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)c2c(Cl)c(C)nn2C)CC1,test_scaffolds
CN(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1ccccc1,test_scaffolds
Cn1c(SC2CCCCNC2=O)nc2sccc2c1=O,test_scaffolds
Cc1cc(-c2csc(NC(=O)c3nccnc3N)n2)c(C)s1,test_scaffolds
COc1cc(CC(=O)NCc2nc(C)cs2)cc(OC)c1OC,test_scaffolds
Cc1csc(CNC(=O)c2cncc(Br)c2)n1,test_scaffolds
Cc1csc(CNC(=O)Cc2c(F)cccc2Cl)n1,test_scaffolds
Cc1csc(CNC(=O)Cc2c(C)nn(C)c2C)n1,test_scaffolds
Cc1ccoc1C(=O)N1CCN(Cc2nnc3n2CCCCC3)CC1,test_scaffolds
CCC(NC(=O)Cc1c(C)nn(C)c1C)c1ccc(Cl)cc1,test_scaffolds
CCc1n[nH]c(SCc2nc3c(C)cccc3c(=O)[nH]2)n1,test_scaffolds
CCn1cc(C#N)c(=O)n(CC(=O)N2CCOC(C)C2)c1=O,test_scaffolds
Cc1c(C(=O)OCC(=O)c2ccccc2F)cnn1C,test_scaffolds
Cc1c(C(=O)OCC(=O)c2cc(F)ccc2F)cnn1C,test_scaffolds
Cc1c(C(=O)OC(C)C(=O)NC2CC2)cnn1C,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cccc(F)c2)cc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(F)cc2F)cc1,test_scaffolds
O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nccs2)CC1,test_scaffolds
CC(C)n1nccc1NC(=O)c1ccc(OCC2CCCO2)cc1,test_scaffolds
CC1CCc2sc(C(=O)Nc3ccnn3C(C)C)cc2C1,test_scaffolds
N#CCCN(C(=O)C1Cc2ccccc2O1)c1ccccc1,test_scaffolds
N#CCCN(C(=O)CCOc1ccccc1)c1ccccc1,test_scaffolds
O=C(Nc1ccc2c(c1)CCC2)C1Cc2ccccc2CN1,test_scaffolds
N#Cc1ccc(F)c(COc2ccc3c(c2)CCC(=O)N3)c1,test_scaffolds
O=C(Cc1ccccc1F)NCCC1CNc2ccccc21,test_scaffolds
Cc1cc(C(=O)Nc2ccc(C)c(N)c2)c2ccccc2n1,test_scaffolds
CC(C)n1nccc1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
Cc1cccc(OCCCC(=O)Nc2ccnn2C(C)C)c1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(F)cc2N)c2ccccc2n1,test_scaffolds
CC(C)n1nccc1NC(=O)CCCc1nc2ccccc2s1,test_scaffolds
CC(C)n1nccc1NC(=O)CCCNC(=O)c1ccc(Cl)cc1,test_scaffolds
CC(C)n1nccc1NC(=O)COc1ccc2ccccc2c1,test_scaffolds
CC(C)n1nccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
CC(C)n1nccc1NC(=O)Cc1nn(C)c(=O)c2ccccc12,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CCC(=O)Nc1ccnn1C(C)C,test_scaffolds
CC(C)n1nccc1NC(=O)CCn1nnc2ccccc2c1=O,test_scaffolds
CCCn1c(=O)n(CC(=O)Nc2ccnn2C(C)C)c2ccccc21,test_scaffolds
CC(C)n1nccc1NC(=O)CNC(=O)COc1ccccc1,test_scaffolds
CCn1c(=O)n(CC(=O)Nc2ccnn2C(C)C)c2ccccc21,test_scaffolds
Cc1cc(C(=O)Nc2ccnn2C(C)C)c2c(C)noc2n1,test_scaffolds
CC(C)n1nccc1NC(=O)C1CCCN(C(=O)c2ccco2)C1,test_scaffolds
CC1CN(Cc2csc(NC(=O)c3ccc[nH]c3=O)n2)CC(C)O1,test_scaffolds
CC(C)C(NC(=O)C1CC(=O)Nc2cc(F)ccc21)c1cccs1,test_scaffolds
COc1ccc(OCCN(C)c2ccc(S(N)(=O)=O)cn2)cc1,test_scaffolds
COCC(=O)N1CCN(C(C)c2ccccc2)CC1,test_scaffolds
Cn1nc(C(=O)Nc2nc3c(s2)CCCCC3)ccc1=O,test_scaffolds
Cc1cc(C(=O)Cn2ccccc2=O)c(C)n1CCc1cccs1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NC(C)c1cccs1,test_scaffolds
O=C(NC1CCCC1)c1cccnc1N1CCOCC1,test_scaffolds
CC1(C)OCC(CNC(=O)CC2Sc3ccccc3NC2=O)O1,test_scaffolds
CCCCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1,test_scaffolds
C=CCCC(=O)Nc1sc2c(c1C(=O)OCC)CCC2,test_scaffolds
CCOC(=O)c1c(NC(=O)C(C)CC)sc2c1CCC2,test_scaffolds
Cc1cc(C)n(CCC(=O)NC(C)c2ccc(-n3cncn3)cc2)n1,test_scaffolds
COc1ccc(C(N)=O)c(OCC(=O)N2CCc3sccc3C2)c1,test_scaffolds
O=C(c1cnccn1)N1CCN(c2nccs2)CC1,test_scaffolds
CCOC(=O)c1c(NC(=O)C(C)OC(C)=O)sc2c1CCC2,test_scaffolds
COCCNC(=O)c1c(C)noc1-c1cccnc1,test_scaffolds
COCC(=O)N1CCC(Cc2ccc(-n3cccc3)cc2)CC1,test_scaffolds
COCCCNC(=O)c1c(C)noc1-c1cccnc1,test_scaffolds
CCOCCNC(=O)c1c(C)noc1-c1cccnc1,test_scaffolds
CC1CCCN(c2c3c(nc4ncnn24)CCC3)C1,test_scaffolds
CC1CC(NC(=O)c2cc(-c3ccco3)on2)CC(C)(C)C1,test_scaffolds
COCC(C)NC(=O)c1c(C)noc1-c1cccnc1,test_scaffolds
CCOCCCNC(=O)c1c(C)noc1-c1cccnc1,test_scaffolds
CCCOCCNC(=O)c1c(C)noc1-c1cccnc1,test_scaffolds
CCOc1ccc(-c2ccc(C(=O)NC)s2)cc1,test_scaffolds
Cc1noc(-c2cccnc2)c1C(=O)NCCOC(C)C,test_scaffolds
Cc1cc(C(=O)N2CCN(C(C)c3ccccc3)CC2)n(C)n1,test_scaffolds
O=C(CCc1ccc2c(c1)OCO2)Nc1ccc(N2CCCC2)nc1,test_scaffolds
O=C(CC1C=CCC1)Nc1ccc(N2CCCCC2)nc1,test_scaffolds
Cc1ccsc1C(=O)Nc1ccc(N(C)C)nc1,test_scaffolds
Cc1noc(-c2cccnc2)c1C(=O)NCCCOC(C)C,test_scaffolds
O=C(c1ccc(Cl)cc1)N1CCOC(Cc2ccccc2)C1,test_scaffolds
O=C(C1CCCC1)N1CCC(n2cnc3ccc(F)cc32)CC1,test_scaffolds
N#CCCNC(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
C=CCCC(=O)N(C)c1ccc(-c2onc3c2CCC3)cc1,test_scaffolds
O=C(c1ccc(F)c(F)c1)N1CCOC(Cc2ccccc2)C1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCOC(Cc3ccccc3)C2)cc1,test_scaffolds
COCCN1CCN(c2c3c(nc4ncnn24)CCC3)CC1,test_scaffolds
N#CCCNC(=O)c1ccc(-c2cccc(Cl)c2)s1,test_scaffolds
COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
COc1ccc2c(c1)-c1onc(C(=O)N3CCCC3)c1CC2,test_scaffolds
CC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,test_scaffolds
O=C(NCc1ccccn1)c1cc(-c2ccco2)on1,test_scaffolds
COc1ccc2c(c1)-c1onc(C(=O)NC3CCCC3)c1CC2,test_scaffolds
CCOC(=O)c1cc(-c2cc(C(=O)OCC)c(C)o2)oc1C,test_scaffolds
CCCNC(=O)C1CCCN1c1ncnc2sccc12,test_scaffolds
COc1ccc2c(c1)-c1onc(C(=O)N3CCCC3C)c1CC2,test_scaffolds
COCC(C)NC(=O)c1cc(N2CCCC(C)C2)nc2ccccc12,test_scaffolds
Cc1noc(-c2ccco2)c1C(=O)NCc1ccncc1,test_scaffolds
CCCOc1ccccc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)CN2CCOC(C)C2)c1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)C(C)N1CCOC(C)C1,test_scaffolds
CCc1nc(CSc2nc(C)cc(C)c2C#N)cs1,test_scaffolds
Cc1cc(C)c(C#N)c(SC(C)C(=O)Nc2nc(C)c(C)s2)n1,test_scaffolds
CSc1cccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)c1,test_scaffolds
Cc1ccc(CN2CC(C(=O)Oc3ccc(F)cc3)CC2=O)cc1,test_scaffolds
COc1ccc(OC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)cc1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(F)c(F)c3F)CC2=O)cc1,test_scaffolds
CN(Cc1ccccc1Cl)C(=O)Cc1ccc2c(c1)OCCO2,test_scaffolds
COc1ccccc1CC(=O)NC(C)c1ccccc1OC,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1nc2nc(C)cc(C)n2n1,test_scaffolds
O=C(NCCc1nc2ccccc2[nH]1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,test_scaffolds
O=C(NCc1cccs1)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
CCCc1ccc(-c2nc(NC(=O)CCNC(C)=O)sc2C)cc1,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2SCC(N)=O)CCO1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CCO1,test_scaffolds
Cc1ccc(C(=O)NCc2ccccc2OC(F)F)n1C,test_scaffolds
O=C(NCC1(N2CCOCC2)CCCCC1)c1cccnc1,test_scaffolds
Cc1cnc(C(=O)NCC2(N3CCOCC3)CCCCC2)cn1,test_scaffolds
CSc1ccccc1NC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,test_scaffolds
O=C(NC1CC1)N1CCN(c2nccs2)CC1,test_scaffolds
CC(C)(C)CC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)NC(C1CC1)C1CC1,test_scaffolds
O=C(NC(C1CC1)C1CC1)c1ccc(F)c(F)c1,test_scaffolds
CS(=O)(=O)N1CCCc2cc(C(=O)NC(C3CC3)C3CC3)ccc21,test_scaffolds
O=C(c1cnccn1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,test_scaffolds
O=C(Nc1ccc(N2CCCC2)nc1)c1ccc2[nH]cnc2c1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1cccc(C(F)(F)F)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1,test_scaffolds
CCC(NC(=O)NC(C)c1ccccc1)c1ccc(OC)cc1,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,test_scaffolds
CN(C)c1ccc(NC(=O)CCNC(=O)c2ccccc2)cn1,test_scaffolds
Cc1cccc(C(=O)NCCC(=O)Nc2ccc(N(C)C)nc2)c1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(N(C)C)nc2)c1C,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccc(F)c(F)c1F,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1cc(F)ccc1F,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cccc2c1CCCC2,test_scaffolds
O=C(NCCC(=O)N1CCN(c2ncccn2)CC1)c1ccsc1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccc(OC(F)F)cc1,test_scaffolds
O=C(Cn1ccc(C(F)(F)F)n1)Nc1nnc(C2CC2)s1,test_scaffolds
Cc1cc(OCC(O)CN2CCOCC2)ccc1Cl,test_scaffolds
CC(NCc1ccc2ccccc2c1)C(O)c1ccc(O)cc1,test_scaffolds
OC(c1ccccc1)C1CCN(c2ncnc3sccc23)CC1,test_scaffolds
C#Cc1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
NC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,test_scaffolds
CC1c2cccn2CCN1S(=O)(=O)N1CCCCCC1,test_scaffolds
Nc1nccnc1C(=O)NCC1(N2CCOCC2)CCCCC1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)N(C)CCOc3ccccc3)cc2)n1,test_scaffolds
O=S(=O)(NCCc1ccc2c(c1)OCO2)N1CCCCCC1,test_scaffolds
Cc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cn1,test_scaffolds
O=S(=O)(N1CCCCCC1)N1CCc2sccc2C1,test_scaffolds
CCCOc1ccc2ccccc2c1CN(C)C(=O)c1ccc(C)nc1,test_scaffolds
CCC(C)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O,test_scaffolds
CCC(C)C(=O)Nc1nc(-c2ccc(CNC(C)=O)cc2)cs1,test_scaffolds
Cc1cc(C(=O)Cn2cnc3ccsc3c2=O)c(C)[nH]1,test_scaffolds
Cc1n[nH]c(SCC(=O)c2cc(C)[nH]c2C)n1,test_scaffolds
CN(C)c1ccc(NC(=O)c2cccc3ccccc23)cn1,test_scaffolds
CCCn1nnnc1CN1C(=O)c2cccc3cccc1c23,test_scaffolds
CN(C)c1ccc(NC(=O)CNC(=O)c2cccs2)cn1,test_scaffolds
CN(C)c1ccc(NC(=O)c2cc(Br)c[nH]2)cn1,test_scaffolds
CC1(C)Cc2cccc(OCC(=O)NCCN3CCOCC3)c2O1,test_scaffolds
Cc1sc2ncnc(Sc3nc(C(C)C)n[nH]3)c2c1C,test_scaffolds
CC(=O)c1c[nH]c(C(=O)Nc2ccc(N(C)C)nc2)c1,test_scaffolds
CN(C)c1ccc(NC(=O)C2CC3CCC2C3)cn1,test_scaffolds
CN(C)c1ccc(NC(=O)c2ccc3c(c2)CCC(=O)N3)cn1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(N(C)C)nc2)n1C,test_scaffolds
CN(C)c1ccc(NC(=O)c2cc(Cl)cn2C)cn1,test_scaffolds
CN(C)c1ccc(NC(=O)Cn2cc(C(F)(F)F)ccc2=O)cn1,test_scaffolds
CN(C)c1ccc(NC(=O)CCNC(=O)c2ccccc2Cl)cn1,test_scaffolds
CC(NC(=O)c1cccs1)C(=O)Nc1ccc(N(C)C)nc1,test_scaffolds
CN(C)c1ccc(NC(=O)C2CC(=O)Nc3cc(F)ccc32)cn1,test_scaffolds
COc1ccc2cc(CNC(=O)c3cccc(C#N)c3)ccc2c1,test_scaffolds
CCOC(=O)N1CCN(c2nc(COC)cc(=O)[nH]2)CC1,test_scaffolds
CCOC(=O)N1CCN(c2nc(COC)c(CC)c(=O)[nH]2)CC1,test_scaffolds
CCCc1c(COC)nc(N2CCN(C(=O)OCC)CC2)[nH]c1=O,test_scaffolds
C=CCc1c(COC)nc(N2CCN(C(=O)OCC)CC2)[nH]c1=O,test_scaffolds
CCCc1cc(=O)[nH]c(N2CCN(C(=O)OCC)CC2)n1,test_scaffolds
CC(C)CCc1cc(=O)[nH]c(N2CCN(CCO)CC2)n1,test_scaffolds
CCOC(=O)N1CCN(c2nc(CCC(C)C)cc(=O)[nH]2)CC1,test_scaffolds
COC(=O)Cc1cc(=O)[nH]c(N2CCCCC2)n1,test_scaffolds
COC(=O)Cc1c(C)nc(N2CCCCC2)[nH]c1=O,test_scaffolds
CC1CCCN(c2nc(C(F)(F)F)cc(=O)[nH]2)C1,test_scaffolds
COC(=O)CNC(=O)C(C)Sc1ccc2ccccc2n1,test_scaffolds
CC1CCCCN1c1nc(C(F)(F)F)cc(=O)[nH]1,test_scaffolds
CC1CC(C)CN(c2nc(C(F)(F)F)cc(=O)[nH]2)C1,test_scaffolds
COc1cccc(CNC(=O)C(C)Sc2nc3ccccc3[nH]2)c1,test_scaffolds
CC(Sc1nc2ccccc2[nH]1)C(=O)NCc1ccccc1F,test_scaffolds
CCCCNC(=O)C(C)Sc1nc2ccccc2o1,test_scaffolds
CC(C)CCNc1nc(-c2ccc(O)cc2O)cs1,test_scaffolds
Cc1cccc2cc(CNCCN3CCOCC3)c(=O)[nH]c12,test_scaffolds
Cc1ccc2[nH]c(=O)c(CNCCN3CCOCC3)cc2c1,test_scaffolds
Cc1cc2cc(CNCCN3CCOCC3)c(=O)[nH]c2cc1C,test_scaffolds
O=C(Nc1ccccc1-c1nc(-c2cccnc2)no1)c1ccco1,test_scaffolds
CCC(C)NC(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
O=C(Nc1ccccc1-c1nc(-c2ccncc2)no1)c1cccs1,test_scaffolds
COCC(C)NC(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
O=C(Nc1ccccc1-c1nc(-c2cccnc2)no1)c1cccnc1,test_scaffolds
N#Cc1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1,test_scaffolds
O=C(NCC(c1cccs1)N1CCOCC1)c1ccc(F)cc1,test_scaffolds
COc1ccccc1C(=O)NCC(c1cccs1)N1CCOCC1,test_scaffolds
COc1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1,test_scaffolds
O=C(NCC(c1cccs1)N1CCOCC1)c1ccccc1F,test_scaffolds
Cc1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1,test_scaffolds
COc1cccc(C(=O)NCC(c2cccs2)N2CCOCC2)c1,test_scaffolds
Cc1ccccc1C(=O)NCC(c1cccs1)N1CCOCC1,test_scaffolds
C#CCNC(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
CCOC(=O)N1CCC(NC(=O)c2occc2C)CC1,test_scaffolds
Cn1c(N)c(C(=O)COC(=O)CN2CCCC2=O)c(=O)n(C)c1=O,test_scaffolds
CCC(C)C(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1,test_scaffolds
CCc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
O=C(NCCNC(=O)c1nc2ccccc2c(=O)[nH]1)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)Nc2cnc3c(c2)c(C)nn3C)s1,test_scaffolds
COC(=O)c1ccoc1COC(=O)Cn1c(=O)oc2ccccc21,test_scaffolds
NC(=O)c1ccc(OCC2CC2(Cl)Cl)cc1,test_scaffolds
Cc1nc(-c2ccccn2)sc1C(=O)Nc1ccn(C)n1,test_scaffolds
O=C(c1cnccn1)N1CCN(C(=O)N2CCCCC2)CC1,test_scaffolds
Nc1nccnc1C(=O)N1CCN(C(=O)N2CCCCC2)CC1,test_scaffolds
O=C(NCC(O)CN1CCOCC1)c1ccc(Br)cc1,test_scaffolds
O=C(COC(=O)c1ccc(F)cc1)NC(C1CC1)C1CC1,test_scaffolds
O=C(Nc1ccncc1)C1CCCN(c2ccc(-c3ccco3)nn2)C1,test_scaffolds
O=C(Nc1ccccc1)C1CCCN(c2ccc(-c3ccco3)nn2)C1,test_scaffolds
O=C(NCc1ccc(COCC(F)(F)F)cc1)c1cc(Cl)c[nH]1,test_scaffolds
O=C(CCC1CCCC1)NCCCc1nc2ccccc2[nH]1,test_scaffolds
O=C(Cc1ccccc1F)NCCCc1nc2ccccc2[nH]1,test_scaffolds
COc1cccc(CC(=O)NCCCc2nc3ccccc3[nH]2)c1,test_scaffolds
Cn1nc(C(=O)NCCCc2nc3ccccc3[nH]2)ccc1=O,test_scaffolds
COc1ccccc1CC(=O)NCCCc1nc2ccccc2[nH]1,test_scaffolds
COc1ccc(CC(=O)NCCCc2nc3ccccc3[nH]2)cc1F,test_scaffolds
Cn1cc(C(=O)NCCCc2nc3ccccc3[nH]2)cn1,test_scaffolds
CCc1noc(C)c1C(=O)NCCCc1nc2ccccc2[nH]1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)NCCCc1nc2ccccc2[nH]1,test_scaffolds
CC(OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)NC1CC1,test_scaffolds
O=C(NCCc1ccccc1)c1nc2ccccc2s1,test_scaffolds
COc1ccc(CCNC(=O)c2nc3ccccc3s2)cc1OC,test_scaffolds
O=C(NCCNC(=O)c1nc2ccccc2s1)c1cccs1,test_scaffolds
O=C(Nc1ccccn1)c1nc2ccccc2s1,test_scaffolds
Cc1cc(-c2nnc3sc(-c4ccco4)nn23)[nH]n1,test_scaffolds
CC(C)C(=O)N1CCN(C)c2nc3ccccc3nc21,test_scaffolds
CCC(=O)N1CCCc2ccc(NC(=O)Nc3cccs3)cc21,test_scaffolds
CN1CCN(C(=O)CC(C)(C)C)c2nc3ccccc3nc21,test_scaffolds
COCC(=O)N1CCCc2ccc(NC(=O)Nc3cccs3)cc21,test_scaffolds
CN1CCN(C(=O)c2ccoc2)c2nc3ccccc3nc21,test_scaffolds
O=C(Nc1ccccc1)Nc1cccc(N2CCCS2(=O)=O)c1,test_scaffolds
O=C(Nc1cccc(N2CCCS2(=O)=O)c1)NC1CCCCC1,test_scaffolds
Cc1ccc(NC(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1,test_scaffolds
Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)Nc1ccccc1,test_scaffolds
O=C(NCC(c1cccs1)N1CCOCC1)c1ccccc1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)NCCc1ccccn1,test_scaffolds
Cc1ccc(CCC(=O)NCCc2ccccn2)cc1Cl,test_scaffolds
NC(=O)c1ccc(CS(=O)(=O)N2CCCCC2)cc1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(NC(C)=O)cc2)cc1,test_scaffolds
CC(=O)Nc1ccc(CNC(=O)Cc2c(F)cccc2Cl)cc1,test_scaffolds
CC(=O)Nc1ccc(CNC(=O)CNC(=O)c2ccco2)cc1,test_scaffolds
CCc1ccccc1NC(=O)COC(=O)Cc1ccsc1,test_scaffolds
COc1ccc2c(C)c(CCC(=O)NCC3CCCO3)c(=O)oc2c1,test_scaffolds
O=C(Cn1nnn(-c2cccs2)c1=O)NCC1CCCO1,test_scaffolds
COCC(C)NC(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
O=C(NCC1(N2CCOCC2)CCCCC1)c1cnccn1,test_scaffolds
Cc1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cn1,test_scaffolds
CC(C)c1ccccc1NC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
O=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1ccccn1,test_scaffolds
O=C(CC1C=CCC1)NCCc1cc(Cl)c2c(c1)OCCO2,test_scaffolds
N#Cc1c(N)nc2c(c1-c1cccc(F)c1)CCCC2,test_scaffolds
O=C(NCc1ccc(-n2cccn2)nc1)c1ccco1,test_scaffolds
O=C(NCc1ccc(-n2cccn2)nc1)c1cccs1,test_scaffolds
O=C1CC(C(=O)Oc2ccc3ccccc3c2)c2ccc(F)cc2N1,test_scaffolds
COc1ccc(CCC(=O)NCC2CCCO2)cc1OC,test_scaffolds
CCn1nnc2cc(C(=O)OCc3nc(CC(C)C)no3)ccc21,test_scaffolds
Cc1nc(CCNC(=O)CCc2c[nH]c3ccccc23)cs1,test_scaffolds
Cc1nc(CCNC(=O)c2ccc3ccccc3c2)cs1,test_scaffolds
Cc1nc(CCNC(=O)c2ccc3c(c2)OCO3)cs1,test_scaffolds
Cc1nc(CCNC(=O)C(c2ccccc2)c2ccccc2)cs1,test_scaffolds
Cc1cc(CNC(=O)CN(C)C(=O)c2ccco2)ccc1F,test_scaffolds
CCOc1ccccc1-n1nnnc1SC(C)C(=O)NC1CC1,test_scaffolds
Cc1cc(SCC(=O)N(CCC#N)CCC#N)nc2ccccc12,test_scaffolds
Cc1ccc(C)n1-c1sccc1C(=O)OCC#N,test_scaffolds
CCN(C(=O)C1CCN(c2ccc(C#N)cn2)CC1)C1CCCCC1,test_scaffolds
Cc1cnc(C(=O)NCc2ccc(-n3cccn3)nc2)cn1,test_scaffolds
O=C(COC(=O)c1ccsc1)Nc1nnc(-c2ccccc2)o1,test_scaffolds
N#Cc1ccc(OCCOC(=O)c2ccsc2)cc1,test_scaffolds
Cc1nc(C(=O)Nc2ccccc2Sc2ccccc2)co1,test_scaffolds
Cc1nc(C(=O)NC(C)CCc2ccccc2)co1,test_scaffolds
Cc1ccc(C(NC(=O)c2cnn(C)c2)c2cccs2)cc1,test_scaffolds
Cn1nnnc1-c1cccc(NC(=O)c2cc(-c3ccccc3)on2)c1,test_scaffolds
CS(=O)(=O)Nc1cccc(C(=O)N2CCCC2c2ccccc2)c1,test_scaffolds
O=C(C1Cc2ccccc2O1)N1CCCC1c1ccccc1,test_scaffolds
CC(=O)c1oc2ccccc2c1NC(=O)C(C)Sc1nncn1C,test_scaffolds
Cc1cccc(-n2nnnc2SC(C)C(=O)NC2CC2)c1,test_scaffolds
CC(Sc1nnnn1-c1ccc(O)cc1)C(=O)NC1CC1,test_scaffolds
Cc1ccc(NC(=O)C(C)OC(=O)Cc2csc(C)n2)cc1,test_scaffolds
CCCOc1ccccc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
Cc1cc(Br)ccc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)Cn2c(C)csc2=O)cc1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
CCCCCc1nnc(NC(=O)Cn2c(C)csc2=O)s1,test_scaffolds
CCCCc1nnc(NC(=O)Cn2c(C)csc2=O)s1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(OC(F)F)c(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)csc2=O)c(Br)c1,test_scaffolds
CCc1cccc(CC)c1NC(=O)Cn1c(C)csc1=O,test_scaffolds
Cc1csc(=O)n1CC(=O)Oc1ccc(Cl)c2ccccc12,test_scaffolds
COc1ccc(NC(=O)Cn2c(C)csc2=O)cc1OC,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(F)cc1F,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccccc1C(C)(C)C,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
CSc1cccc(NC(=O)Cn2c(C)csc2=O)c1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cccc(F)c1,test_scaffolds
Cc1cc(C)c(NC(=O)Cn2c(C)csc2=O)c(C)c1,test_scaffolds
COc1cccc(NC(=O)Cn2c(C)csc2=O)c1,test_scaffolds
Cc1cccc(NC(=O)Cn2c(C)csc2=O)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)Cn2c(C)csc2=O)cc1,test_scaffolds
N#Cc1ccc(OC(=O)c2cc(F)ccc2F)cc1,test_scaffolds
O=C(COC(=O)c1ccccc1)NCC1(c2ccccc2)CC1,test_scaffolds
CC(C)c1cc(C(=O)OCc2cccnc2)c2cnn(C(C)C)c2n1,test_scaffolds
NC(=O)Nc1ccc(C(=O)OCc2ncc(-c3ccccc3)o2)cc1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(F)ccc2F)s1,test_scaffolds
CC1CC(OCC(O)CN2CCN(CCO)CC2)CC(C)(C)C1,test_scaffolds
COc1cc2c(cc1OC)C(O)C(C)(C)N(Cc1ccccc1)C2,test_scaffolds
CCCNC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
COc1ccccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
Cc1cccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1C,test_scaffolds
Cc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1C,test_scaffolds
O=C1COc2ccc(C(=O)Nc3cccc(Cl)c3)cc2N1,test_scaffolds
CSc1cccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
O=C1COc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2N1,test_scaffolds
c1cnc(N2CCN(Cc3cccs3)CC2)nc1,test_scaffolds
CC(=O)c1c(Nc2ccccc2C)cc(C)oc1=O,test_scaffolds
CC(C)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
CCc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,test_scaffolds
CC(CCc1ccccc1)NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
COc1ccc(NC(=O)CCNC(=O)c2ccc(F)cc2F)cn1,test_scaffolds
COc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1Cl,test_scaffolds
NC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cccnc2)c1,test_scaffolds
NC(=O)c1ccc(N2CCCC2)c(NC(=O)Cc2ccsc2)c1,test_scaffolds
O=C(CCc1cccnc1)Nc1cccc(Cl)c1N1CCOCC1,test_scaffolds
O=C(Cn1cnc(-c2ccccc2)cc1=O)c1ccccc1,test_scaffolds
COc1ccc(C(=O)Cn2cnc(-c3ccccc3)cc2=O)cc1,test_scaffolds
COc1cccc(C(=O)Cn2cnc(-c3ccccc3)cc2=O)c1,test_scaffolds
O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)c1ccccc1,test_scaffolds
CCOc1ccc(-c2cc(=O)n(CC(=O)c3ccccc3)cn2)cc1,test_scaffolds
COc1ccc(CCNC(=O)c2coc(C)n2)cc1,test_scaffolds
COc1ccc(CCNC(=O)c2coc(C)n2)cc1OC,test_scaffolds
CN(CC(=O)N1CCN(Cc2ccccc2)CC1)S(C)(=O)=O,test_scaffolds
CCSc1nc2c(c(=O)[nH]1)C(C(=O)Nc1ccccc1)CC(=O)N2,test_scaffolds
CC1CCN(c2nc3nccc(-c4ccccc4)c3c(=O)n2C)CC1,test_scaffolds
O=c1[nH]c(N2CCc3ccccc3C2)nc2ncc3c(c12)CCC3,test_scaffolds
CCCn1ccc2nccc(-c3ccccc3)c2c1=O,test_scaffolds
O=C(Oc1ccc(-c2ccnc3ncnn23)cc1)c1ccccc1,test_scaffolds
O=C1C2CCCN2C(=O)c2ccccc2N1CCc1ccccc1,test_scaffolds
N#Cc1c(N)nc2nc(N3CCCCC3)[nH]c(=O)c2c1-c1ccccc1,test_scaffolds
COc1cccc(-c2cnn3c(C)cc(C)nc23)c1,test_scaffolds
COc1cccc(-c2c(C)nn3c(C)cc(C)nc23)c1,test_scaffolds
CC(=O)c1cnc2c(-c3ccc(C)cc3)cnn2c1C,test_scaffolds
CC(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1C,test_scaffolds
CC(=O)c1cnc2c(-c3ccc(Br)cc3)cnn2c1C,test_scaffolds
COc1ccc(-c2cnn3c(C)c(C(C)=O)cnc23)cc1,test_scaffolds
CC(=O)c1cnc2c(-c3cccc(Cl)c3)cnn2c1C,test_scaffolds
COc1ccccc1-c1cnn2c(C)c(C(C)=O)cnc12,test_scaffolds
CC(=O)c1cnc2c(-c3ccc(C)cc3)c(C)nn2c1C,test_scaffolds
CC(=O)c1cnc2c(-c3ccc(F)cc3)c(C)nn2c1C,test_scaffolds
CC(=O)c1cnc2c(-c3cccc(Cl)c3)c(C)nn2c1C,test_scaffolds
COc1cccc(-c2c(C)nn3c(C)c(C(C)=O)cnc23)c1,test_scaffolds
Cc1ccc(C(c2sc3ncnn3c2O)N2CCOCC2)cc1,test_scaffolds
Oc1c(C(c2ccc(F)cc2)N2CCOCC2)sc2ncnn12,test_scaffolds
Cc1ccc(Oc2ccc(OCC(=O)NCc3cccnc3)cc2)cc1,test_scaffolds
COc1cccc(C(c2sc3ncnn3c2O)N2CCOCC2)c1,test_scaffolds
C#CCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
C#CCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2,test_scaffolds
COc1ccc(Cl)cc1C(=O)NCCC(=O)N1CCCC1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccc(F)cc1Cl,test_scaffolds
O=C(Cc1cc(=O)[nH]c(=O)[nH]1)N1CCN(CCO)CC1,test_scaffolds
COc1nc(N)c(C#N)c(-c2ccccc2OC(C)C)c1C#N,test_scaffolds
Cc1c(C(=O)CN2CCOCC2)c2cc(O)ccc2n1C,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3C)cc1OC,test_scaffolds
Cn1nc(C(=O)OCc2ccc(-c3ccccc3)cc2)ccc1=O,test_scaffolds
CCCC(NC(=O)Cc1ccc(OC)c(F)c1)c1ccccc1,test_scaffolds
Cn1nc(C(=O)OCc2cc(Cl)c3c(c2)OCCO3)ccc1=O,test_scaffolds
O=C1NCCCCC1Sc1ncccc1Cl,test_scaffolds
Cc1ccc(C)c(Sc2ncccc2C(=O)OCC(N)=O)c1,test_scaffolds
Cc1ccc(Sc2ncccc2C(=O)OC(C)C(N)=O)c(C)c1,test_scaffolds
O=C(NC(C1CC1)C1CC1)c1ccc(OC(F)F)cc1,test_scaffolds
O=C(NC(C1CC1)C1CC1)c1cc(F)cc(F)c1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(NC(=O)C(C)C)cc2)cc1,test_scaffolds
CCC(C(=O)NCC(C)(C)N1CCOCC1)c1ccccc1,test_scaffolds
CC(C)(C)C(=O)Nc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1,test_scaffolds
CCC(C)NC(=O)c1sc(C)nc1-c1ccccc1,test_scaffolds
Cc1cccc(NC(=O)COC(=O)Cc2csc(C)n2)c1,test_scaffolds
Cc1nc(CC(=O)OCC(=O)N2CCCc3ccccc32)cs1,test_scaffolds
CSc1ncc(C(=O)N2CCC(C)CC2)n1-c1ccc(F)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)NCC(=O)NCC2CCCO2)c1,test_scaffolds
O=C(CNC(=O)c1cccc(Br)c1)NCC1CCCO1,test_scaffolds
Cc1ccc(C(=O)NCC(=O)NCC2CCCO2)cc1C,test_scaffolds
COc1cc(CCC(=O)NCC2CCCO2)cc(OC)c1,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)CCCC2)NCC1CCCO1,test_scaffolds
CC(NC(=O)c1ccc2ccccc2n1)c1ccncc1,test_scaffolds
Cc1cc(C)cc(C(=O)NCC(=O)NC(C)c2ccncc2)c1,test_scaffolds
CC(NC(=O)CNC(=O)c1ccc(F)cc1)c1ccncc1,test_scaffolds
CCn1c(=O)n(CCC(=O)NC(C)c2ccncc2)c2ccccc21,test_scaffolds
COCC(C)NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2,test_scaffolds
COCC(C)NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
COCC(C)NC(=O)c1cccnc1Sc1ccc(C)c(C)c1,test_scaffolds
CCc1cc(N2CCc3ccccc3C2)n2ncnc2n1,test_scaffolds
CCc1sc(C(=O)NCCCN2CCCC2=O)cc1C,test_scaffolds
Cc1ccc(N2CC(C(=O)NCCCN3CCCC3=O)CC2=O)cc1,test_scaffolds
CCCc1cc(C(=O)NCCCN2CCCC2=O)sc1C,test_scaffolds
O=C(NCCCN1CCCC1=O)c1cc2ccccc2cc1O,test_scaffolds
Cc1ccsc1C(=O)NCCCN1CCCC1=O,test_scaffolds
Cc1nc2sc(C(c3ccccc3F)N3CCOCC3)c(O)n2n1,test_scaffolds
Cc1cccc(C(c2sc3nc(C)nn3c2O)N2CCOCC2)c1,test_scaffolds
COc1ccc2cc(C(=O)NCCCN3CCCC3=O)c(C)nc2c1,test_scaffolds
O=C(NCc1nnc(SCCN2CCOCC2)o1)c1ccccc1,test_scaffolds
Cc1ccc2nc(C)n(C3CCN(C(=O)c4ccoc4)CC3)c2c1,test_scaffolds
O=C1CN(C(=O)c2ccsc2)c2ccccc2N1,test_scaffolds
COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CCN1CCOCC1,test_scaffolds
COCCNC(=O)c1ccc(-c2cc(-c3ccccc3)n[nH]2)cc1,test_scaffolds
C#CCN(C)C(=O)c1ccc(-c2ccc(OC)c(OC)c2OC)s1,test_scaffolds
Cc1noc(C)c1COC(=O)C1COc2ccc(Cl)cc2C1,test_scaffolds
O=C(Nc1ccccc1N1CCCC1)C1CCCO1,test_scaffolds
O=C(Nc1ccccc1N1CCCC1)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
O=C(Cc1ccsc1)Nc1ccccc1N1CCCC1,test_scaffolds
C#CCNC(=O)c1nn(-c2ccc(F)cc2)c2ncccc12,test_scaffolds
Cc1noc(-c2cccnc2)c1C(=O)N(C)CCc1ccccn1,test_scaffolds
Cc1cccc(NC(=O)C(C)Sc2n[nH]c(N)n2)c1C,test_scaffolds
Cc1ccc(NC(=O)C(C)Sc2n[nH]c(N)n2)cc1Cl,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccccc1Br,test_scaffolds
CSc1cccc(NC(=O)C(C)Sc2n[nH]c(N)n2)c1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)Sc2n[nH]c(N)n2)c(Cl)c1,test_scaffolds
Cc1ccc(F)cc1NC(=O)C(C)Sc1n[nH]c(N)n1,test_scaffolds
Cc1cc(C)cc(NC(=O)C(C)Sc2n[nH]c(N)n2)c1,test_scaffolds
CCc1cccc(NC(=O)C(C)Sc2n[nH]c(N)n2)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)Sc2n[nH]c(N)n2)c(F)c1,test_scaffolds
Cc1cccc(OCCNC(=O)C(C)Sc2n[nH]c(N)n2)c1,test_scaffolds
O=C(NCc1ccncc1)c1cc(-c2ccc3c(c2)OCO3)on1,test_scaffolds
CC(C)CNC(=O)c1nn(-c2ccc(F)cc2)c2ncccc12,test_scaffolds
O=C(Cc1ccccc1)NCC(=O)Nc1ccccc1N1CCCC1,test_scaffolds
O=C(Nc1ccccc1N1CCCC1)c1ccc[nH]c1=O,test_scaffolds
Cc1occc1SCC(=O)Nc1oncc1-c1ccc(Cl)cc1,test_scaffolds
CCCN(C)C(=O)c1nn(-c2ccc(F)cc2)c2ncccc12,test_scaffolds
CC1Sc2ccc(C(=O)NCCC3=CCCCC3)cc2NC1=O,test_scaffolds
CCNC(=O)c1cnc2c(-c3ccccc3OC)cnn2c1C,test_scaffolds
Cc1cccc(OCCNC(=O)c2ccc(-n3cccn3)cc2)c1,test_scaffolds
COc1ccc(-c2cnn3c(C)c(C(=O)NC(C)C)cnc23)cc1,test_scaffolds
Cc1c(C(=O)N(C)C)cnc2c(-c3ccc(C(C)C)cc3)cnn12,test_scaffolds
COCCNC(=O)c1cnc2c(-c3ccccc3F)cnn2c1C,test_scaffolds
NC(=O)C1CCN(C(=O)COc2ccc(F)cc2Cl)CC1,test_scaffolds
CCN(CC)C(=O)c1ccc(-c2cc(-c3cccc(OC)c3)n[nH]2)cc1,test_scaffolds
O=C(CCNC(=O)c1ccc(F)cc1F)Nc1cccnc1,test_scaffolds
Cc1c(C(=O)NC(C)C(C)C)cnc2c(-c3ccccc3F)cnn12,test_scaffolds
COc1ccccc1-c1cnn2c(C)c(C(=O)NCC(C)C)cnc12,test_scaffolds
C=CCN(CC=C)C(=O)c1nn(-c2ccc(F)cc2)c2ncccc12,test_scaffolds
Cc1cccc(N2CCN(c3c4c(nc5ncnn35)CCC4)CC2C)c1,test_scaffolds
N#CCCN(CC1CCCO1)c1cc(-c2ccccc2)nc2ncnn12,test_scaffolds
N#CCc1ccccc1C(=O)OCC(=O)NCc1ccco1,test_scaffolds
Cc1cc(OCC(=O)NCCc2ccc(-n3cccn3)cc2)no1,test_scaffolds
COc1ccc(C(CNC(=O)c2cnccn2)N2CCOCC2)cc1,test_scaffolds
COc1ccc(C(=O)NCC(c2cccs2)N(C)C)c(OC)c1,test_scaffolds
COc1cc(OC)cc(C(=O)NCC(c2cccs2)N(C)C)c1,test_scaffolds
Cc1cc(C)cc(C(=O)NCC(c2cccs2)N(C)C)c1,test_scaffolds
COc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1OC,test_scaffolds
Cc1ccc(C(=O)NCC(c2cccs2)N(C)C)c(C)c1,test_scaffolds
Cc1cccc(C(=O)NCC(c2cccs2)N(C)C)c1,test_scaffolds
CN(C)C(CNC(=O)c1ccc(F)cc1Cl)c1cccs1,test_scaffolds
COCCCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2,test_scaffolds
COCCCNC(=O)c1cccnc1Sc1ccc(C)c(C)c1,test_scaffolds
CC1(C(=O)NCC2COc3ccccc3O2)CC1(Cl)Cl,test_scaffolds
CCc1nnsc1C(=O)Nc1cc(OC)cc(OC)c1,test_scaffolds
CC1(C(=O)N2CCC(C(N)=O)CC2)CC1(Cl)Cl,test_scaffolds
CCCNC(=O)CNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
NC(=O)C1CCN(C(=O)CNc2ccc3ccccc3c2)CC1,test_scaffolds
Cc1ccc(-c2noc(CCC(=O)NC(C)c3cccnc3)n2)cc1,test_scaffolds
CC(C)CN1CCOC(CNC(=O)c2ccc[nH]c2=O)C1,test_scaffolds
CC(C)(C)NC(=O)CNC(=O)c1occc1-c1ccccc1,test_scaffolds
C=C1C2(C(=O)NCCN3CCOCC3)CCC(C2)C1(C)C,test_scaffolds
O=C1OC(C(=O)NCc2cn3ccccc3n2)Cc2ccccc21,test_scaffolds
CC(=O)NC(C)C(=O)Nc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(SC)cc1,test_scaffolds
CC(=O)NC(C)C(=O)N1CCC(CCc2ccc(C)cc2)CC1,test_scaffolds
CCOc1ccc(CCC2CCN(C(=O)C(C)NC(C)=O)CC2)cc1,test_scaffolds
Cc1cc(C)cc(OCC(=O)NCc2cccs2)c1,test_scaffolds
NC(=O)Cc1csc(NC(=O)C2CCCC2)n1,test_scaffolds
Cc1ccsc1C(=O)NCc1nnc2n1CCCCC2,test_scaffolds
Cc1cnc(C(=O)N2CCN(C(=O)N3CCCCC3)CC2)cn1,test_scaffolds
CN(Cc1ccc2c(c1)OCO2)C(=O)CCNC(=O)c1ccco1,test_scaffolds
CC(OC(=O)Cc1cccs1)C(=O)N1CCc2ccccc21,test_scaffolds
O=C1c2ccccc2S(=O)(=O)N1Cc1nc(-c2ccccc2)no1,test_scaffolds
COc1ccc(OC)c(C2CCCN2C(=O)c2cccc(C#N)c2)c1,test_scaffolds
O=C(COc1ccc(Br)cc1F)Nc1nncs1,test_scaffolds
CCOC(=O)Nc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
CS(=O)(=O)NCCc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1nncs1,test_scaffolds
O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)Nc1nncs1,test_scaffolds
CN(Cc1ccco1)C(=O)COC(=O)c1cccc2ccccc12,test_scaffolds
O=C(Nc1cccc(F)c1)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCCC2)nc1,test_scaffolds
O=C(NCc1cc(-c2ccccc2)on1)c1ccccc1,test_scaffolds
CCCn1c(SCC(=O)N(C)Cc2ccco2)n[nH]c1=O,test_scaffolds
Oc1ccc(-n2nnnc2SCc2cccc(F)c2)cc1,test_scaffolds
CCc1ccccc1NC(=O)Cc1csc(NC(=O)C2CC2)n1,test_scaffolds
CCc1ccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)Cc2csc(C)n2)c(Cl)c1,test_scaffolds
Cc1nc(CC(=O)OCc2nnc(-c3ccccc3)o2)cs1,test_scaffolds
CN(Cc1ccco1)C(=O)CSc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1ccccc1-n1ccn(CC(=O)NCc2ccccc2)c(=O)c1=O,test_scaffolds
Cc1cccc(NC(=O)Cn2ccn(-c3ccccc3C)c(=O)c2=O)c1,test_scaffolds
Cc1ccccc1-n1ccn(CC(=O)Nc2ccccc2)c(=O)c1=O,test_scaffolds
O=C(CNC(=O)C1CC=CCC1)OCc1ccccc1,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(C3CC3)s2)s1,test_scaffolds
O=C(COCc1nc2ccccc2s1)Nc1nnc(C2CC2)s1,test_scaffolds
Cc1ccc(C)c(C(=O)CCC(=O)Nc2nnc(C3CC3)s2)c1,test_scaffolds
CCOc1ncccc1C(=O)OC(C)C(=O)Nc1nc(C)c(C)s1,test_scaffolds
CCCCc1nnc(NC(=O)Cn2nnc3ccccc3c2=O)s1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)Nc1nc(C(C)(C)C)cs1,test_scaffolds
CCCN(Cc1ccccc1)C(=O)C(C)NC(=O)c1ccco1,test_scaffolds
CCCc1nnc(NC(=O)COc2c(C)cccc2C)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(S(C)(=O)=O)c2)s1,test_scaffolds
c1ccc(-c2nc(CSc3ncn[nH]3)co2)cc1,test_scaffolds
CC(=O)NC(C)C(=O)Nc1cccc(-c2csc(C)n2)c1,test_scaffolds
CCc1nc(COC(=O)c2c(C)nsc2NC)cs1,test_scaffolds
CC(C)(C)c1n[nH]c(SCC(=O)N2CCc3ccccc3C2)n1,test_scaffolds
Cc1cc(C(=O)CSc2nc(C(C)(C)C)n[nH]2)c(C)[nH]1,test_scaffolds
CCc1noc(CSc2nnc(-c3cccs3)n2C2CC2)n1,test_scaffolds
Cc1c(C(=O)NCCNC(=O)C2CC2)oc2c1ccc1ccccc12,test_scaffolds
CC(=O)NCCNC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
CC(=O)NCCNC(=O)Cc1c(C)nc2ccccc2c1C,test_scaffolds
CC(=O)NCCNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(OC(=O)Cc1ccsc1)C(=O)NC1CCOc2ccccc21,test_scaffolds
Cc1cc(NC(=O)NC2CCC(C(F)(F)F)CC2)no1,test_scaffolds
COc1ccc2cc(C(=O)NCCNC(C)=O)c(C)nc2c1,test_scaffolds
C#CCNC(=O)c1ccc(OCC(=O)N2CCCCC2)c(OCC)c1,test_scaffolds
C#Cc1cccc(NC(=O)C2CC(=O)N(c3cc(C)ccc3OC)C2)c1,test_scaffolds
C#CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
CC(C)Cc1noc(CSc2nc3sccc3c(=O)n2C)n1,test_scaffolds
COCCn1nc(C(=O)NCCc2csc(C)n2)ccc1=O,test_scaffolds
C#CCNC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
C#CCNC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2,test_scaffolds
O=C1NCCCCC1Sc1nc(CC2CCCC2)n[nH]1,test_scaffolds
COc1ccc(C(=O)NCC(c2ccsc2)N2CCOCC2)cc1,test_scaffolds
O=C(COc1ccccc1)NCC(c1ccsc1)N1CCOCC1,test_scaffolds
O=C(NCC(c1ccsc1)N1CCOCC1)c1ccccc1F,test_scaffolds
O=C(NCC(c1ccsc1)N1CCOCC1)c1ccc(F)cc1,test_scaffolds
O=C(NCC(c1ccsc1)N1CCOCC1)c1cccc(F)c1,test_scaffolds
Cc1cc(C)cc(C(=O)NCC(c2ccsc2)N2CCOCC2)c1,test_scaffolds
COc1ccccc1C(=O)NCC(c1ccsc1)N1CCOCC1,test_scaffolds
COc1cccc(C(=O)NCC(c2ccsc2)N2CCOCC2)c1,test_scaffolds
Cc1ccc(C(=O)NCC(c2ccsc2)N2CCOCC2)cc1C,test_scaffolds
N#Cc1ccc(C(=O)NCC(c2ccsc2)N2CCOCC2)cc1,test_scaffolds
O=C(NCC(c1ccsc1)N1CCOCC1)c1ccccc1,test_scaffolds
Cc1nn(C)c2sc(C(=O)NCC(=O)NC(C)C)cc12,test_scaffolds
Cc1nc(COc2ccccc2C(=O)NCC(=O)NC(C)C)no1,test_scaffolds
CC(Sc1nccn1C)C(=O)N1CCCC1c1cccs1,test_scaffolds
Cn1c(=O)c2c(NCc3ccco3)ccnc2n(C)c1=O,test_scaffolds
O=S(=O)(NCCCN1CCOCC1)c1cccc2cnccc12,test_scaffolds
O=C(COc1ccc2ccccc2c1)NCc1cc(-c2ccco2)on1,test_scaffolds
O=C(Cc1cccs1)NCc1cc(-c2ccco2)on1,test_scaffolds
O=C(NCc1cc(-c2ccco2)on1)c1cc2ccccc2oc1=O,test_scaffolds
Cc1cc(CNC(=O)COC(=O)C2CC2C)ccc1F,test_scaffolds
CC(=O)c1oc2ccccc2c1NC(=O)C(C)Sc1nnnn1C,test_scaffolds
Cn1nnnc1SCC(=O)NCc1ccc(OC(F)(F)F)cc1,test_scaffolds
Cc1nc(NC(=O)C(C)Sc2nnnn2C)sc1C,test_scaffolds
COc1ccccc1C(C)NC(=O)C(C)Sc1nnnn1C,test_scaffolds
CC(Sc1nnnn1C)C(=O)NCc1ccccc1F,test_scaffolds
CC(Sc1nnnn1C)C(=O)N(C)Cc1c(F)cccc1Cl,test_scaffolds
CC(Sc1nnnn1C)C(=O)N(C)Cc1nc2ccccc2s1,test_scaffolds
C#CCN1CCN(CC(O)=Nc2cccc(F)c2)CC1,test_scaffolds
CCOc1ccc2[nH]c(=O)c(CNCCN3CCOCC3)cc2c1,test_scaffolds
CC(C(N)=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
N#Cc1cccnc1NCCNc1cccc2ccccc12,test_scaffolds
N#Cc1cccnc1Oc1ccc(-c2nnco2)cc1,test_scaffolds
NC(=O)c1ccccc1NCC(=O)NC1CCCCCC1,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(F)c(F)c1)n2CC,test_scaffolds
N#Cc1cccc(CNC(CN2CCOCC2)c2ccccc2)c1,test_scaffolds
CCC(C)NC(=O)CN1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
Cc1noc(-c2ccc(C(=O)OC(C)C(=O)NC3CCCC3)cc2)n1,test_scaffolds
Cc1ccc(-c2nc(Cn3cnc4ccccc4c3=O)no2)cc1,test_scaffolds
Cc1ccoc1C(=O)N1CCN(C(=O)c2ccccc2F)CC1,test_scaffolds
O=C(COC(=O)c1cccnc1-n1cncn1)c1ccccc1,test_scaffolds
COc1ccc(OCC(O)Cn2nnn(-c3ccccc3)c2=O)cc1,test_scaffolds
Cc1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1F,test_scaffolds
Cc1cccc(C(=O)NC(C(=O)NCC2CCCO2)C(C)C)c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CC(C)OC(C)C2)s1,test_scaffolds
COc1cc(C(=O)NCC2COc3ccccc3O2)ccc1C,test_scaffolds
COc1cccc(CCC(=O)Nc2c(C)nn(C)c2C)c1,test_scaffolds
Cc1occc1C(=O)Nc1ccc2c3c(cccc13)CC2,test_scaffolds
CCCn1nc(C(=O)N2CCN(C)CC2c2ccccc2)ccc1=O,test_scaffolds
COc1ccc(-c2nc(COc3ccccc3C(N)=O)co2)cc1,test_scaffolds
COc1ccc(-c2nc(COc3ccc(C(N)=O)cc3)co2)cc1,test_scaffolds
Cc1cc(NC(=O)CN2CCN(CC(O)c3ccccc3)CC2)no1,test_scaffolds
CC(C#N)(NC(=O)CN1CCN(CC(=O)N2CCCC2)CC1)C1CC1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1,test_scaffolds
COCC(=O)Nc1nc(-c2ccccc2)c(C(C)=O)s1,test_scaffolds
COCC(=O)Nc1nc(-c2cc(OC)ccc2OC)cs1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(Cl)cc2)c(C)s1,test_scaffolds
CCCc1ccc(-c2nc(NC(=O)COC)sc2C)cc1,test_scaffolds
CCOC(=O)C1=C(CN2CCCc3cccc(F)c32)NC(=O)NC1,test_scaffolds
COCC(=O)Nc1nc(-c2cccc(F)c2)cs1,test_scaffolds
CCc1nc2sc(C(c3ccccc3)N3CCOCC3)c(O)n2n1,test_scaffolds
NC(=O)C1Cc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N2c3ccccc3CC2C(N)=O)cc1,test_scaffolds
O=C(OCCOc1ccccc1)c1ccccc1-n1cnnn1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3s2)cc1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1C,test_scaffolds
Cc1cc(C(=O)NCc2ccccc2)c(C)n1Cc1ccco1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1,test_scaffolds
O=C(Nc1cccc(Cl)c1)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)cc1Cl,test_scaffolds
COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)CC(=O)NC2CC2)c1,test_scaffolds
CC(C)(CNC(=O)C1(C)CC1(Cl)Cl)N1CCOCC1,test_scaffolds
CN(Cc1ccc2ccccc2c1)C(=O)CN(C)C(=O)c1ccco1,test_scaffolds
O=C(Nc1ccc(Cl)cc1F)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
O=S(=O)(NCC1CN(Cc2ccccc2)CCO1)c1ccccc1,test_scaffolds
CC(=O)N1CCC(NC(=O)c2occc2C)CC1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)N1CCSc2ccccc21,test_scaffolds
CC(C)C(NC(=O)C1CCOCC1)c1cccs1,test_scaffolds
CCc1ccc(C(C)NC(=O)Cn2cnc3ccccc3c2=O)cc1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
NC(=O)C1CCN(C(=O)NCc2ccc(N3CCCC3=O)cc2)CC1,test_scaffolds
O=C(c1ccc(F)cc1F)N1CCCC1c1ccccc1,test_scaffolds
CC(C)C(C)NC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
CSc1nc(C)c(CC(=O)NCc2ccc3c(c2)OCO3)s1,test_scaffolds
Cc1ccsc1C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1,test_scaffolds
CC(C)NC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1cc2ncn(CC(=O)N(C)Cc3cccs3)c2cc1C,test_scaffolds
Cc1cc(NC(=O)C2CC2)sc1C(=O)N1CCNC(=O)C1,test_scaffolds
CC(OC(=O)c1ccc(Cl)c(N)c1)C(=O)NCc1ccco1,test_scaffolds
Cc1cccc(C(=O)OCc2nc(-c3ccsc3)no2)c1N,test_scaffolds
COC(=O)COC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
COC(=O)c1cc(NC(=O)C2Cc3ccccc3O2)c(F)cc1F,test_scaffolds
Cc1cccc(C)c1NCc1nc(-c2cccs2)no1,test_scaffolds
Nc1nccnc1C(=O)NC1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
O=C(CCCC1CCCCC1)NC1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N(C)Cc1ccc(F)cc1F,test_scaffolds
Cc1noc(C)c1C(=O)NC1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cc1ccsc1C(=O)NC1CCN(C(=O)C2CC2)CC1,test_scaffolds
O=C(NC1CCN(C(=O)C2CC2)CC1)c1cnccn1,test_scaffolds
Cc1cnc(C(=O)NC2CCN(C(=O)C3CC3)CC2)cn1,test_scaffolds
Nc1nccnc1C(=O)NC1CCN(C(=O)C2CC2)CC1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NCc2ccccc2F)cc1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NCC(=O)NC1CCCCCC1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NCc1nc(-c2cccs2)no1,test_scaffolds
Cc1cc(C)c(NCc2nc(-c3cccs3)no2)c(C)c1,test_scaffolds
O=C(NCC(c1cccs1)N1CCc2ccccc2C1)C1CC1,test_scaffolds
O=C(CCCn1c(=O)oc2ccccc21)NCc1cccs1,test_scaffolds
OCCOc1ccccc1CN1CCCC(N2CCOCC2)C1,test_scaffolds
CCCn1nc(C(=O)NC2CCCc3ccccc32)ccc1=O,test_scaffolds
Cc1ccc2cc(CNCCN3CCOCC3)c(=O)[nH]c2c1C,test_scaffolds
Cc1cc(C)c2[nH]c(=O)c(CNCCN3CCOCC3)cc2c1,test_scaffolds
Cc1ccc(C)c2[nH]c(=O)c(CNCCN3CCOCC3)cc12,test_scaffolds
CCOC(=O)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
CC(CCc1ccccc1)NC(=O)c1ccccc1S(C)(=O)=O,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccccc2S(C)(=O)=O)s1,test_scaffolds
OCCC#Cc1ccc(CN2CCCC(N3CCOCC3)C2)cc1,test_scaffolds
c1cnc(Oc2cccc(CNCCN3CCOCC3)c2)nc1,test_scaffolds
O=C(CN1CCN(CC(=O)NC2CC2)CC1)NC1CC1,test_scaffolds
CC(NC(=O)CN1CCN(CCO)CC1)c1ccc2ccccc2c1,test_scaffolds
Cc1cccc(-c2nnc(CN3CCN(CCO)CC3)o2)c1,test_scaffolds
COc1ccc(CC(=O)Nc2nc(C)c(-c3nccn3C)s2)cc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N(Cc1ccccc1)C1CC1,test_scaffolds
O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cc1ccc(NC(=O)NC2CCN(C(=O)c3ccoc3)CC2)cc1,test_scaffolds
COC(=O)c1sccc1NC(=O)Cc1csc(-c2ccco2)n1,test_scaffolds
Cc1noc(C(C)Sc2ccc3ccccc3n2)n1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2c(C)nn(C)c2C)cc1,test_scaffolds
COc1cccc(CN(C)C(=O)Cc2c(C)nn(C)c2C)c1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N(C)Cc1ccccc1Cl,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NC(C)c1ccc(Cl)cc1Cl,test_scaffolds
O=C(CNC(=O)c1ccc2ccccc2c1)NCC1CC1,test_scaffolds
CCn1ncc2c(C(=O)NCC3CC3)cc(-c3cccs3)nc21,test_scaffolds
O=C(Nc1cccc2ncccc12)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
Cc1ccc(C(=O)NCCNC(=O)Cc2c(C)nn(C)c2C)cc1F,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NC(C)c2ccccc2C)cc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1csc(-c2ccccc2)n1,test_scaffolds
NC(=O)c1cccnc1N1CCN(CC(=O)N2CCCCCC2)CC1,test_scaffolds
COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CC1C=CCC1,test_scaffolds
CNS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3s2)cc1,test_scaffolds
O=c1[nH]c(SCC2CCCCO2)nc2sccc12,test_scaffolds
CC(OC(=O)c1cccc(Cl)c1N)C(=O)NCc1ccco1,test_scaffolds
Cc1cc(C)c2c(N)c(C(=O)OC(C)C(=O)NC(C)C)sc2n1,test_scaffolds
CCc1nc(COC(=O)c2ccc(-c3nc(C)no3)cc2)cs1,test_scaffolds
CCCCc1nnc(NC(=O)COc2ccc(C)cc2)s1,test_scaffolds
CCn1nnc2cc(C(=O)Nc3ccc(-n4cncn4)nc3)ccc21,test_scaffolds
CCOC(=O)C1=C(CSc2nc3ccccc3[nH]2)NC(=O)NC1,test_scaffolds
Cc1csc(NC(=O)c2sc3nc(C4CC4)nc(C)c3c2C)n1,test_scaffolds
CSc1ccc(C)c(C(=O)Nc2nncs2)c1,test_scaffolds
Cc1cccc(C(=O)NCCc2cccnc2)c1C,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NCCc2cccnc2)cc(C)c1C,test_scaffolds
CCN(C(C)=O)c1nc(Cn2cnc3ccccc3c2=O)cs1,test_scaffolds
C=CCN(C(=O)C1CC(=O)N(c2ccccc2F)C1)c1ccccc1,test_scaffolds
CC(c1cc2ccccc2o1)N(C)C(=O)C1CCOCC1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(N3CCOCC3)nc2)cn1,test_scaffolds
FC(F)(F)c1cnc2[nH]cc(Br)c2c1,test_scaffolds
CCOC(=O)c1cnc(NC2CCCCO2)s1,test_scaffolds
CN1CCN(C(=O)c2cc(C(F)(F)F)nc(C(F)(F)F)c2)CC1,test_scaffolds
Cc1cccc(C)c1NC(=O)C1(N(C)C(=O)C(C)O)CCCCC1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)C2Cc3ccccc3O2)c1C,test_scaffolds
Cn1cccc1C(=O)NCCNC(=O)CCC1CCCCC1,test_scaffolds
Cc1ccc(C(=O)NCCNC(=O)c2cccn2C)cn1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)C2Cc3cc(Cl)ccc3O2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
Cc1nc(CC(=O)N2CCN(c3nccs3)CC2)cs1,test_scaffolds
N#CCSc1ccccc1C(=O)NCC1(c2ccccc2)CC1,test_scaffolds
CC(C)CC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(NC(=O)CN3CCOCC3)cc2)cn1,test_scaffolds
CN(Cc1ccccc1)C(=O)C1CCCN(C(=O)c2cccs2)C1,test_scaffolds
Cc1ccc(C(=O)NC(C(=O)OCc2ccccn2)C(C)C)cc1,test_scaffolds
CS(=O)(=O)Nc1ccc(NC(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
Cc1cccc(CNS(=O)(=O)N2CCc3ccccc3C2)c1,test_scaffolds
CC(C)(C)c1ccc(C(=O)NCC(=O)OCc2ccccn2)cc1,test_scaffolds
COC(=O)c1ccc(CNC(=O)Cc2cccc(OC)c2)cc1,test_scaffolds
Cn1c(SCc2nc(C(C)(C)C)no2)nc2sccc2c1=O,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(N(CC)C(C)C)cc1,test_scaffolds
Cc1ccoc1C(=O)Nc1nc2c(s1)CCCC2,test_scaffolds
Cc1ccc(C2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)cc1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)C(C)Oc2ccccc2)cc1,test_scaffolds
COC(=O)CC(NC(=O)C1CC1C)c1ccc(Cl)cc1,test_scaffolds
Cc1ccc(OCCNC(=O)CCc2cccnc2)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN(C)C(=O)c1cccc2ccccc12,test_scaffolds
CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1cccc2ccccc12,test_scaffolds
COC(=O)CCNC(=O)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
O=C(CCc1ccccc1O)Nc1ccc2c(c1)OCCCO2,test_scaffolds
Cc1ccc(C(=O)CCC(=O)Nc2ccc3c(c2)OCCCO3)s1,test_scaffolds
Cc1cc(C)c(NC(=O)CNC(=O)C(C)Oc2ccccc2)c(C)c1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NC(C)C2CC2)cc1C,test_scaffolds
CC(NC(=O)CCc1nc(-c2ccncc2)no1)C1CC1,test_scaffolds
Cc1sc2ncn(CCC(=O)NC(C)C3CC3)c(=O)c2c1C,test_scaffolds
O=C(NCCNC(=O)c1sc2ccccc2c1Cl)c1ccco1,test_scaffolds
CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)C1CCOCC1,test_scaffolds
CCN(C(=O)c1cn2c(C)cccc2n1)c1nc2ccccc2s1,test_scaffolds
COCCN(C(=O)c1occc1C)c1nc2ccccc2s1,test_scaffolds
Cc1ccc(N2CC(C(=O)N(C)c3ccccc3)CC2=O)cc1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(OC)cc2)c(C)s1,test_scaffolds
N#Cc1ccccc1Sc1ccccc1C(=O)NCc1ccncc1,test_scaffolds
Cc1ccccc1-c1noc(COC(=O)c2ccc(C(N)=O)cc2)n1,test_scaffolds
NC(=O)c1ccc(C(=O)OCc2nc(-c3ccc(F)cc3)no2)cc1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(F)c(F)c2)c(C)s1,test_scaffolds
Cc1ccc(C(=O)NCC(=O)NCC2CCCO2)cc1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
Cn1ccnc1SCCNc1ccc2nnnn2n1,test_scaffolds
COc1cccc(CC(=O)NC(C)c2ccccc2)c1,test_scaffolds
CC(C)c1noc(C(C)Sc2nc3sccc3c(=O)n2C)n1,test_scaffolds
COc1cc(Cl)c(NC(=O)C2Cc3ccccc3O2)cc1OC,test_scaffolds
CC(CNC(=O)Cn1ccccc1=O)c1ccccc1,test_scaffolds
Cc1cnc(C(=O)Nc2nc(-c3ccc[nH]3)cs2)cn1,test_scaffolds
O=C(Cn1ccccc1=O)NCCc1cccc(Cl)c1,test_scaffolds
CNC(=O)C1CN(C(=O)c2cnc3ccccc3n2)c2ccccc2O1,test_scaffolds
COC(=O)c1ccc(=O)n(CC(=O)NCCc2ccc(F)cc2)c1,test_scaffolds
Cn1ccc(NC(=O)CCCNC(=O)c2ccc(F)cc2F)n1,test_scaffolds
CC(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
COc1cccc(CNC(=O)NCc2ccc(C)cc2)c1,test_scaffolds
CCc1ccc(-c2noc(CCC(=O)Nc3ccccn3)n2)cc1,test_scaffolds
CCCc1noc(CCC(=O)NCc2nnc3ccccn23)n1,test_scaffolds
CC(NC(=O)c1cc(-c2ccco2)[nH]n1)c1cc2ccccc2o1,test_scaffolds
Cc1nc(C)c(CCC(=O)Nc2ccc(-n3cncn3)nc2)c(=O)[nH]1,test_scaffolds
O=C(Nc1ccc(-n2cncn2)cc1)c1cc2c(F)cccc2s1,test_scaffolds
NC(=O)COc1ccc(NC(=O)c2cc3c(F)cccc3s2)cc1,test_scaffolds
O=C(CCC(=O)c1cccs1)Nc1ccc(-n2cncn2)nc1,test_scaffolds
OC(COc1ccccc1F)CN1CCOCC1,test_scaffolds
O=C(c1c[nH]c2ccccc12)C(NCc1ccccn1)c1ccccc1,test_scaffolds
COc1ccccc1COC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
O=C(Cn1cnc2sccc2c1=O)Nc1ccc2c(c1)OCO2,test_scaffolds
O=C(CN1C(=O)c2ccccc2S1(=O)=O)OCC(=O)c1ccc[nH]1,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(SC(F)F)cc1,test_scaffolds
O=C(COc1cccc(F)c1)NC(C1CC1)C1CC1,test_scaffolds
Cc1cnc(C(=O)NCC2(c3ccccc3)CCCC2)cn1,test_scaffolds
OCCN1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1,test_scaffolds
COc1cc(OC)nc(NC(=O)COC(=O)C2(O)CCCCC2)n1,test_scaffolds
CCOC(=O)c1cc(C#N)c(SCC(=O)N2CCCC2)nc1C,test_scaffolds
Cc1ccc(NC(=O)CNC(=O)COc2ccccc2)nc1,test_scaffolds
Cc1ccnc(NC(=O)CNC(=O)COc2ccccc2)c1,test_scaffolds
CC(NC(=O)Nc1ccccc1)C(=O)OC(C)C(=O)N1CCCCC1,test_scaffolds
CC(C)c1noc(CSc2nc(-c3cccs3)n[nH]2)n1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)CNC(=O)c1ccc2c(c1)OCO2,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)Nc2ccccc2F)cc1,test_scaffolds
N#Cc1ccc(CN2CCN(C(=O)CCC3CCCC3)CC2)cc1,test_scaffolds
CC(C)(CNC(=O)Cc1ccccc1)N1CCOCC1,test_scaffolds
CCCOc1ccccc1OCC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
O=C(NCC(O)c1ccc(Cl)cc1)Nc1ccccc1,test_scaffolds
O=C(Nc1nc(CC(=O)N2CCC3CCCCC3C2)cs1)C1CC1,test_scaffolds
CC(NC(=O)Cn1ncc2ccccc2c1=O)c1cc2ccccc2o1,test_scaffolds
CCCc1noc(CCC(=O)NCc2cn3ccccc3n2)n1,test_scaffolds
CCc1ccc(-c2csc(NC(=O)C(C)NC(C)=O)n2)cc1,test_scaffolds
NC(=O)c1cccc(C(=O)Nc2nc(-c3ccc[nH]3)cs2)c1,test_scaffolds
Cc1nc(CCNC(=O)c2nc(-c3ccco3)sc2C)cs1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)C3Cc4ccccc4S3)cc12,test_scaffolds
COc1ccc(OC)c(C(C)NC(=O)C2(C)CC2(Cl)Cl)c1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)Nc1ccc(OCC(N)=O)cc1,test_scaffolds
O=C(Nc1cccc(OCC2CCCO2)c1)C1CC1,test_scaffolds
CC1CC1C(=O)Nc1cccc(OCC2CCCO2)c1,test_scaffolds
Nc1nccnc1C(=O)Nc1cccc(OCC2CCCO2)c1,test_scaffolds
COc1ncccc1CNC(=O)Cn1c(C)cc2ccccc21,test_scaffolds
CCOc1ncccc1CNC(=O)Cn1c(C)cc2ccccc21,test_scaffolds
CCn1nnc2cc(C(=O)Nc3ccc4c(c3)CCO4)ccc21,test_scaffolds
Cc1csc(C(C#N)C(=O)Cn2nnc(-c3ccccc3)n2)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)CSc2ccccn2)n1,test_scaffolds
COc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1,test_scaffolds
CN(C)C(CNC(=O)c1ccccc1Cl)c1cccs1,test_scaffolds
CC(C)Oc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1,test_scaffolds
COc1cccc(OC)c1C(=O)NCC(c1cccs1)N(C)C,test_scaffolds
COc1cccc(C(=O)NCC(c2cccs2)N(C)C)c1OC,test_scaffolds
CN(C)C(CNC(=O)c1c(F)cccc1F)c1cccs1,test_scaffolds
CN(C)C(CNC(=O)c1c(F)cccc1Cl)c1cccs1,test_scaffolds
COc1ccccc1C(=O)NCC(c1cccs1)N(C)C,test_scaffolds
O=C(NCC(c1cccs1)N1CCOCC1)c1cccs1,test_scaffolds
Cc1csc(C(C#N)C(=O)CSc2ncccc2Cl)n1,test_scaffolds
CC(NC(=O)Cn1cnc2ccc(F)cc2c1=O)c1ccc(F)cc1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CCc1c(C)noc1C,test_scaffolds
COc1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cn1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)c1,test_scaffolds
Cc1nc2cc(Cl)ccc2cc1C(=O)NCC(=O)NC(C)C,test_scaffolds
Cc1cccc(CS(=O)(=O)N2CCCCC2)c1,test_scaffolds
Cc1ccc(CS(=O)(=O)N2CCCCC2)cc1,test_scaffolds
Cc1cccc(NC(=O)Cc2csc(-c3ccccc3)n2)n1,test_scaffolds
Cc1ccccc1Cn1c(CN2CCOCC2)nc2ccccc21,test_scaffolds
CCCn1c(N2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
Cc1cccc(OCC(O)CNc2ccccn2)c1,test_scaffolds
COc1ccc(NC(=O)CCc2c(C)noc2C)c(OC)c1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NCc1ccc(F)cc1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(OCC(C)C)c2)s1,test_scaffolds
C#CC1(OCC(O)CN2CCN(CCO)CC2)CCCCC1,test_scaffolds
C=CCSc1nnc(NC(=O)c2ccc(OC(C)=O)cc2)s1,test_scaffolds
C=CCSc1nnc(NC(=O)c2ccc(SC)cc2)s1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NCc1ccccc1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(Br)cc1,test_scaffolds
COc1cccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)c1,test_scaffolds
CCn1cc(C(=O)N2CCOCC2)c(=O)c2ccccc21,test_scaffolds
Cc1sc2ncc(C(=O)Nc3ccccc3F)c(=O)n2c1C,test_scaffolds
COc1ccccc1NC(=O)c1cnc2sc(C)c(C)n2c1=O,test_scaffolds
Cc1sc2ncc(C(=O)N3CCCC3)c(=O)n2c1C,test_scaffolds
CSc1cccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)c1,test_scaffolds
O=C(Nc1cccc2ccccc12)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
COc1cc(C)c(NC(=O)CCc2c(C)noc2C)cc1OC,test_scaffolds
Cc1nnc(NC(=O)C(C)(C)Oc2ccc(F)cc2)s1,test_scaffolds
CSc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
N#Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3F)C2)cc1,test_scaffolds
c1ccc(-c2n[nH]cc2-c2nc(-c3cccnc3)no2)cc1,test_scaffolds
COc1ccccc1CNC(=O)c1n[nH]nc1Nc1ccccc1,test_scaffolds
O=C(NCc1ccco1)c1[nH]nnc1Nc1ccccc1,test_scaffolds
O=C(NCc1ccco1)c1[nH]nnc1Nc1cccc(Cl)c1,test_scaffolds
O=C(NCc1ccccc1)c1n[nH]nc1Nc1cccc(F)c1,test_scaffolds
O=C(NCc1ccco1)c1[nH]nnc1Nc1cccc(F)c1,test_scaffolds
CSc1nccn2nc(-c3ccc(F)cc3)cc12,test_scaffolds
Cc1ccc(-n2cc(C(=O)NCc3ccco3)nn2)cc1C,test_scaffolds
Cc1cccnc1NC(=O)Cc1cc(-c2ccc(F)cc2F)on1,test_scaffolds
Cc1ccnc(NC(=O)Cc2cc(-c3ccccc3F)on2)c1,test_scaffolds
Cc1cccnc1NC(=O)Cc1cc(-c2ccccc2F)on1,test_scaffolds
O=C(Cc1cc(-c2ccco2)on1)NCCC1=CCCCC1,test_scaffolds
Cc1csc(NC(=O)Cc2cc(-c3ccco3)on2)n1,test_scaffolds
O=C(Cc1cc(-c2cc3ccccc3o2)on1)NCc1cccnc1,test_scaffolds
O=C(Cc1cc(-c2ccc3c(c2)OCO3)on1)Nc1cccnc1,test_scaffolds
O=C(COc1ccccc1)NCCN1CCOC(c2ccccc2)C1,test_scaffolds
Cn1nccc1-c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)o1,test_scaffolds
Cc1ccc2c(NC(=O)c3cccs3)noc2n1,test_scaffolds
Cc1ccc2c(NC(=O)C(c3ccccc3)c3ccccc3)noc2n1,test_scaffolds
O=C(Nc1ccc(SCCN2CCOCC2)nn1)c1ccco1,test_scaffolds
COC(=O)CCn1ncc(N2CCCC2)cc1=O,test_scaffolds
CC(=O)c1cc(CN2CCc3[nH]nc(-c4ccccc4)c3C2)cs1,test_scaffolds
Cc1ccoc1C(=O)NCC1CCN(c2cnn(C)c(=O)c2)CC1,test_scaffolds
Cc1csc(NC(=O)CCc2c(C)noc2C)n1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(Br)cc1F,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NCc1cccc(Cl)c1,test_scaffolds
O=C(C1CCCC1)N1CCN(Cc2nnnn2-c2ccccc2)CC1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cc(=O)c(OC)cn2C)c1,test_scaffolds
COc1cc(NC(=O)c2cc(=O)c(OC)cn2C)cc(OC)c1OC,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccc(C)cc2)cc1=O,test_scaffolds
CCCCc1ccc(NC(=O)c2cc(=O)c(OC)cn2C)cc1,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccc(Cl)cc2)cc1=O,test_scaffolds
COc1ccc(NC(=O)c2cc(=O)c(OC)cn2C)cc1,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccc(C)c(F)c2)cc1=O,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1cc(=O)c(OC)cn1C,test_scaffolds
COc1ccc(NC(=O)c2cc(=O)c(OC)cn2C)cc1Cl,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccccc2C(C)C)cc1=O,test_scaffolds
CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,test_scaffolds
CCOc1cn(C)c(C(=O)Nc2cccc(F)c2)cc1=O,test_scaffolds
CCOc1cn(C)c(C(=O)Nc2ccccc2)cc1=O,test_scaffolds
CCOc1cn(C)c(C(=O)Nc2ccccc2CC)cc1=O,test_scaffolds
CCOc1ccccc1NC(=O)c1cc(=O)c(OCC)cn1C,test_scaffolds
CCOc1cn(C)c(C(=O)Nc2cccc(C(C)=O)c2)cc1=O,test_scaffolds
CCOc1cn(C)c(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1=O,test_scaffolds
CCOc1cn(C)c(C(=O)Nc2ccc(F)c(Cl)c2)cc1=O,test_scaffolds
CCOc1cn(C)c(C(=O)Nc2cc(C)cc(C)c2)cc1=O,test_scaffolds
CCOc1cn(C)c(C(=O)Nc2ccc(C)c(Cl)c2)cc1=O,test_scaffolds
CCOc1cn(C)c(C(=O)Nc2ccc(C(N)=O)cc2)cc1=O,test_scaffolds
O=C(Nc1ccccn1)c1ccc(=O)n(Cc2ccc(F)cc2)n1,test_scaffolds
Cc1cccnc1NC(=O)c1ccc(=O)n(Cc2ccc(F)cc2)n1,test_scaffolds
Cn1nc2c(c1NC(=O)c1ccc(F)cc1)CCC2,test_scaffolds
CCOc1ccc(C(=O)Nc2c3c(nn2C)CCC3)cc1,test_scaffolds
CN(C)c1ccc(C(=O)Nc2c3c(nn2C)CCC3)cc1,test_scaffolds
CSc1ccccc1C(=O)Nc1c2c(nn1C)CCC2,test_scaffolds
CSc1cccc(C(=O)Nc2c3c(nn2C)CCC3)c1,test_scaffolds
Cn1nc2c(c1NC(=O)c1ccc(S(C)(=O)=O)cc1)CCC2,test_scaffolds
O=C(Cc1ccc2c(c1)CCC2)Nc1cccnc1,test_scaffolds
CCn1cccc(-c2nnc(SCc3cccc(F)c3)n2C)c1=O,test_scaffolds
O=C(NCC1CCCO1)c1csc(Nc2ccccc2)n1,test_scaffolds
O=C(NCc1ccncc1)c1csc(Nc2ccccc2)n1,test_scaffolds
O=C(NCCCn1ncccc1=O)Nc1ccc2c(c1)OCO2,test_scaffolds
Cc1nnc(SCc2cccnc2)c2c1cnn2-c1ccccc1,test_scaffolds
Nn1c(SCCN2CCOCC2)nnc1-c1ccco1,test_scaffolds
O=C(c1cccs1)N1CCCC(c2nnc(-c3cccs3)o2)C1,test_scaffolds
CC(C)(C)Cc1nnc(C2CCCN(C(=O)C3CC3)C2)o1,test_scaffolds
CC(C)(C)Cc1nnc(C2CCCN(C(=O)NC3CCCCC3)C2)o1,test_scaffolds
CCc1nnc(C2CCN(C(=O)c3ccccc3Cl)CC2)s1,test_scaffolds
CCc1nnc(C2CCN(C(=O)c3ccc(F)cc3F)CC2)s1,test_scaffolds
CCc1nnc(C2CCN(C(=O)c3ccc(F)cc3)CC2)s1,test_scaffolds
CCc1nnc(C2CCN(C(=O)c3cccc(C)c3)CC2)s1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)Nc1nc[nH]n1,test_scaffolds
Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1nc[nH]n1,test_scaffolds
O=C(COc1ccccc1)N1CCC(c2nnc(C3CC3)s2)CC1,test_scaffolds
Cc1ccccc1-c1nnc(-c2ccc(C(=O)Nc3nc[nH]n3)cc2)o1,test_scaffolds
Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1nc[nH]n1,test_scaffolds
Cc1cccn2c(=O)cc(OCC(=O)NC(C)C)nc12,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CCC(=O)Nc1nc[nH]n1,test_scaffolds
O=C(Nc1nc[nH]n1)c1csc(-c2cccs2)n1,test_scaffolds
Cc1ccccc1NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O,test_scaffolds
Cc1cccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)c1,test_scaffolds
COc1cccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)c1,test_scaffolds
COc1ccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)c(OC)c1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccccc1C(N)=O,test_scaffolds
Cc1[nH]c(=O)n(C)c(=O)c1CCC(=O)Nc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1C,test_scaffolds
Cc1[nH]c(=O)n(C)c(=O)c1CCC(=O)Nc1ccc(C(C)C)cc1,test_scaffolds
Cc1[nH]c(=O)n(C)c(=O)c1CCC(=O)Nc1cccc(Cl)c1C,test_scaffolds
COc1ccc(C)cc1NC(=O)CCc1c(C)[nH]c(=O)n(C)c1=O,test_scaffolds
Cc1[nH]c(=O)n(C)c(=O)c1CCC(=O)Nc1ccccc1Cl,test_scaffolds
Cc1[nH]c(=O)n(C)c(=O)c1CCC(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,test_scaffolds
Cc1[nH]c(=O)n(C)c(=O)c1CCC(=O)Nc1ccc(F)cc1F,test_scaffolds
CCOc1ccccc1NC(=O)CCc1c(C)[nH]c(=O)n(C)c1=O,test_scaffolds
COc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1OC,test_scaffolds
CC(=O)c1cccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)c1,test_scaffolds
COC(=O)c1ccccc1NC(=O)CCc1c(C)[nH]c(=O)n(C)c1=O,test_scaffolds
Cc1[nH]c(=O)n(C)c(=O)c1CCC(=O)Nc1ccccc1C(N)=O,test_scaffolds
Cc1[nH]c(=O)n(C)c(=O)c1CCC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
OC(COc1ccc(F)cc1Cl)=Nc1nc[nH]n1,test_scaffolds
O=C(NC1CC1)C1CCCN(c2ccc(-c3ccccc3)nn2)C1,test_scaffolds
CC(CCc1ccccc1)NC(=O)c1ccc(C(N)=O)cc1,test_scaffolds
CC1CCc2sc(C(=O)Nc3nc[nH]n3)cc2C1,test_scaffolds
COCc1c(C(=O)Nc2nc[nH]n2)oc2ccccc12,test_scaffolds
CCOc1ccc2oc(C(=O)Nc3nc[nH]n3)c(C)c2c1,test_scaffolds
CC(C)(C)C1CCc2sc(C(=O)Nc3nc[nH]n3)cc2C1,test_scaffolds
Cc1c(C(=O)Nc2nc[nH]n2)oc2ccc(Br)cc12,test_scaffolds
CC(NC(=O)NC(c1ccccc1)C1CC1)C1CCCO1,test_scaffolds
CC(NC(=O)c1ccc(C(N)=O)cc1)c1ccc2ccccc2c1,test_scaffolds
CCOC(=O)CNC(=O)Cn1c(-c2ccccn2)nc2ccccc21,test_scaffolds
CC(C)NC(=O)Cn1c(-c2ccccn2)nc2ccccc21,test_scaffolds
O=C(Cn1c(-c2cccnc2)nc2ccccc21)N1CCCCCC1,test_scaffolds
Cc1csc(NC(=O)Cn2c(-c3ccncc3)nc3ccccc32)n1,test_scaffolds
O=C(c1cccs1)N1CCN(c2cc(-n3cccn3)ncn2)CC1,test_scaffolds
Cc1nc(NCCNC(=O)Nc2ccccc2)cc(-n2cccn2)n1,test_scaffolds
O=C(NCCNc1cc(-n2cccn2)ncn1)Nc1ccccc1F,test_scaffolds
Cc1ccccc1NC(=O)NCCNc1cc(-n2cccn2)ncn1,test_scaffolds
O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(-c2cc(=O)n(C(C)C(=O)c3ccc(C)cc3)cn2)cc1,test_scaffolds
O=C(NCc1ccccc1Cn1cccn1)Nc1nncs1,test_scaffolds
CN(C)C(=O)COc1ccccc1C(=O)Nc1ccc2c(c1)CCO2,test_scaffolds
CCn1nc(C(=O)Nc2ccc(OCC#N)cc2)c2ccccc2c1=O,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(OCC#N)cc1,test_scaffolds
Cc1noc(C)c1COc1ccc(C(=O)NC(C)C2CCCO2)cc1,test_scaffolds
CN(C)c1ccccc1NC(=O)CCc1ccc2c(c1)OCCO2,test_scaffolds
c1coc(CN2CCc3nnc(C4CCCO4)n3CC2)c1,test_scaffolds
CC(C)CN1CC(c2nc(-c3cccc(F)c3)c[nH]2)CC1=O,test_scaffolds
O=C(c1cccc(-n2cnnn2)c1)N1CCC(Cc2ccccc2)CC1,test_scaffolds
Cc1nc2sc(C(c3ccccc3)N3CCOCC3)c(O)n2n1,test_scaffolds
Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCOCC2)cc1,test_scaffolds
Cc1nc2sc(C(c3cccc(F)c3)N3CCOCC3)c(O)n2n1,test_scaffolds
Cc1nc2sc(C(c3ccc(F)cc3)N3CCOCC3)c(O)n2n1,test_scaffolds
Cc1cnc(NCCc2ccco2)nc1-c1cnn(C)c1,test_scaffolds
CN(CC(=O)Nc1cc(F)ccc1F)S(=O)(=O)c1ccccc1,test_scaffolds
CC(C)N(C(=O)CN(C)S(=O)(=O)c1ccccc1)c1ccccc1,test_scaffolds
O=C(Nc1cccnc1-n1cccn1)c1cnccn1,test_scaffolds
O=C(Nc1cccnc1-n1cccn1)C1CC=CCC1,test_scaffolds
CC(OC(=O)CN(C)c1ncccn1)C(=O)NC1CCCC1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)CCOc2ccccc2F)c1,test_scaffolds
N#Cc1ccccc1NC(=O)CCn1cnc2cc(F)ccc2c1=O,test_scaffolds
CCC(=O)Nc1ccc(SCc2cccnc2)cc1,test_scaffolds
CC(C)n1nccc1NC(=O)CSc1nnnn1C(C)C,test_scaffolds
O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc2ccccc2n1,test_scaffolds
Cc1cnc(C(=O)Nc2cccnc2-n2cccn2)cn1,test_scaffolds
CSc1nc(C2CC2)cc(C(=O)N2CCNC(=O)C2)c1C#N,test_scaffolds
Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCNC(=O)C2)s1,test_scaffolds
CNC(=O)C1CCN(C(=O)COc2ccccc2C)CC1,test_scaffolds
CCc1ccc(OCC(=O)N2CCC(C(=O)NC)CC2)cc1,test_scaffolds
CCOc1ccc(OCC(=O)N2CCC(C(=O)NC)CC2)cc1,test_scaffolds
CNC(=O)C1CCN(C(=O)COc2cccc(C)c2C)CC1,test_scaffolds
CNC(=O)C1CCN(C(=O)COc2ccc(C)cc2OC)CC1,test_scaffolds
CNC(=O)C1CCN(C(=O)COc2ccc(F)cc2Cl)CC1,test_scaffolds
CC(C)CC(=O)NC(C)C(c1cccs1)N1CCOCC1,test_scaffolds
CC(NC(=O)c1ccccc1)C(c1cccs1)N1CCOCC1,test_scaffolds
Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1,test_scaffolds
Cc1cccc(C(=O)NC(C)C(c2cccs2)N2CCOCC2)c1,test_scaffolds
Cc1ccc(C(=O)NC(C)C(c2cccs2)N2CCOCC2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccccn2)cc1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)CN(C)C(=O)c3ccco3)cc2)co1,test_scaffolds
Cc1ccc(C)c(C(=O)N(C)CC2COc3ccccc3O2)c1,test_scaffolds
Cc1cccc(C(=O)N(C)CC2COc3ccccc3O2)c1C,test_scaffolds
c1ccc2c(-n3ccnc3)nc(-c3ccncc3)nc2c1,test_scaffolds
Cc1cc(C(=O)CSc2nnnn2Cc2ccco2)c(C)[nH]1,test_scaffolds
CN(C(=O)c1ccccn1)C1C2CC3CC(C2)CC1C3,test_scaffolds
Cc1cc(=O)n2nc(NCC3CC3(Cl)Cl)sc2n1,test_scaffolds
Nc1nc(CN2CCOC(c3ccc(F)cc3)C2)nc2ccccc12,test_scaffolds
O=C(CCN1CCOC(c2ccc(F)cc2)C1)Nc1ccccc1F,test_scaffolds
O=C(CCN1CCOC(c2ccc(F)cc2)C1)Nc1ccccc1,test_scaffolds
CCCNC(=O)CNC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
Cc1nc2cc(Cl)ccc2cc1C(=O)NCCCN1CCCC1=O,test_scaffolds
O=C(NCCC1CCCO1)c1cccc(OCc2cscn2)c1,test_scaffolds
O=C(CSc1ccccn1)NCC1(c2ccccc2)CCC1,test_scaffolds
Cc1nc(NC(=O)C(C)Sc2ccccn2)sc1C,test_scaffolds
CCS(=O)(=O)N1CCc2[nH]nc(CC3CCCCC3)c2C1,test_scaffolds
CC1CCCCN1C(=O)c1cc(C2CC2)nc2c1cnn2C(C)C,test_scaffolds
CN(Cc1ccco1)c1nccc(-c2cnn(-c3ccc(F)cc3)c2)n1,test_scaffolds
Cc1nnc(SCC(=O)N2CCc3[nH]nc(C4CCC4)c3C2)o1,test_scaffolds
CCc1cnn2c(=O)cc(Cn3nc(C)c4ccccc4c3=O)[nH]c12,test_scaffolds
CCCc1cn(C2CCN(S(=O)(=O)c3cccnc3)CC2)nn1,test_scaffolds
COc1cc(C(=O)NCc2ccnn2C)cc(OC)c1OC,test_scaffolds
Cn1nccc1CNC(=O)c1ccc(F)cc1F,test_scaffolds
Cn1nccc1CNC(=O)c1cc(Br)ccc1Cl,test_scaffolds
COc1cc(OC)cc(C(=O)NCc2ccnn2C)c1,test_scaffolds
Cn1nccc1CNC(=O)c1ccc(F)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1C(=O)NCc1ccnn1C,test_scaffolds
Cn1nccc1CNC(=O)c1ccc(OC(F)F)cc1,test_scaffolds
COc1cc(C(=O)NCc2ccnn2C)cc(Cl)c1OC,test_scaffolds
CCOc1ccccc1C(=O)NCc1ccnn1C,test_scaffolds
CN(CC(=O)OCc1ncc(-c2ccc(F)cc2)o1)c1ncccn1,test_scaffolds
CC1CN(C(C)c2nc3ccccc3c(=O)[nH]2)CCO1,test_scaffolds
O=C(Nc1cccc(NC(=O)C2CCOCC2)c1)c1ccco1,test_scaffolds
O=C(Cn1cccn1)Nc1cccc(NC(=O)c2ccco2)c1,test_scaffolds
O=C(OCc1csc(-c2ccccn2)n1)c1ccoc1,test_scaffolds
CCc1n[nH]c(SCc2nc3ccccc3o2)n1,test_scaffolds
CC(=O)N1CCC(Nc2nccc(-c3cnn(C)c3)n2)CC1,test_scaffolds
CCOc1ccccc1-c1nc(CN(C)Cc2nnc(C)o2)c(C)o1,test_scaffolds
O=C(N1CCCC1)N1CCc2[nH]nc(-c3cccs3)c2C1,test_scaffolds
CC(C)N1CC(c2nc(-c3ccc(F)c(F)c3)c[nH]2)CC1=O,test_scaffolds
CCOC(=O)C1=C(C)N(CCOC)C(=O)NC1c1ccsc1,test_scaffolds
COCCN1C(=O)NC(c2ccsc2)C(C(=O)OC)=C1C,test_scaffolds
c1csc(-c2noc(CSc3nnc(-c4ccncc4)o3)n2)c1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCCc1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cccc(Cl)c1F,test_scaffolds
CC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
CC(C)CNc1nnc(SC(C)C(=O)N2CCCCCC2)s1,test_scaffolds
COCc1ccc(C(=O)Oc2ccc(C(C)=O)cc2OC)cc1,test_scaffolds
COc1ccc(CCNC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
COc1cc(Cl)ccc1OCCCN1CCOCC1,test_scaffolds
Cc1cnc(C(=O)NCCc2ccccc2C)cn1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCCc1cccc(Cl)c1,test_scaffolds
COc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)c1,test_scaffolds
Cc1cc(NC(=O)Cn2cnc(-c3ccc(Cl)cc3)cc2=O)no1,test_scaffolds
Cc1cccc(Cc2nnc(NC(=O)NCCc3cn[nH]c3)s2)c1,test_scaffolds
Cc1cnc(NCCCn2nnc3ccccc32)nc1-c1cnn(C)c1,test_scaffolds
COc1ccc(NC(=O)NCCn2c(C)nc3ccccc32)cc1,test_scaffolds
COc1ccc(NC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
COc1ccc(NC(=O)NCCc2cccc(F)c2)cc1,test_scaffolds
COc1ccc(NC(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1,test_scaffolds
O=C(Cc1csc(Nc2ccc(F)cc2)n1)Nc1cccnc1,test_scaffolds
Cc1nc(CSc2nncn2-c2ccc(C)c(Cl)c2)cs1,test_scaffolds
O=C(NCCCn1ccnc1)c1ccccc1Nc1ccccc1,test_scaffolds
O=C(CCCNC(=O)c1ccco1)NCc1cccs1,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)NCc1cccs1,test_scaffolds
COc1ccccc1CCNC(=O)C1(c2ccccc2)CC1,test_scaffolds
O=C(c1ccco1)N1CCN(C(=O)C2(c3ccccc3)CC2)CC1,test_scaffolds
Cc1ccc(-n2cnnc2SCc2csc(C)n2)c(C)c1,test_scaffolds
Cc1ccc(-n2cnnc2SCC(=O)NCC2CCCO2)c(C)c1,test_scaffolds
O=C(NCCCn1ncccc1=O)C(c1ccccc1)c1ccccc1,test_scaffolds
C=C(C)CN(CC)C(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccccc2OC)c(OC)c1,test_scaffolds
Cc1nnc(NC(=O)c2cc(Cl)c3c(c2)OCCO3)s1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)Cc2ccc3ccccc3c2)n1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)Cc2cn3ccsc3n2)n1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)CCn2c(=O)oc3ccccc32)n1,test_scaffolds
Cc1ccc2oc(N3CCc4[nH]nc(-c5ccco5)c4C3)nc2c1,test_scaffolds
CCCC(C(=O)OCC)n1ncc(N2CCCC2)cc1=O,test_scaffolds
CC(C)CCc1n[nH]c2c1CN(C(=O)c1cscn1)CC2,test_scaffolds
CCCCn1nnnc1NC(=O)N(C)C1CCCc2ccccc21,test_scaffolds
Cn1ncc(N2CCC(CNC(=O)CC3=CCCCC3)C2)cc1=O,test_scaffolds
COC(=O)c1nn(CC(=O)Nc2c(C)cnn2C)c2ccccc12,test_scaffolds
COc1nc(C)c(C(=O)N2CCCC(c3cc(=O)[nH]c(C)n3)C2)s1,test_scaffolds
CCCn1cc(-c2ccnc(NCc3n[nH]c4c3CCC4)n2)c(C)n1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1cccc(Cl)c1F,test_scaffolds
CC(=O)Nc1ccc(C)c(S(=O)(=O)N2c3ccccc3CC2C)c1,test_scaffolds
Cc1nc(CC(=O)OCc2nc3ccccc3o2)cs1,test_scaffolds
CN(C(=O)CSc1nncn1C)C1CCCc2ccccc21,test_scaffolds
CCc1noc(C)c1C(=O)OCC(=O)NC(C)c1ccc(C)c(C)c1,test_scaffolds
Cc1ccc2nc(-c3ccccc3)c(NC(=O)C3CCOCC3)n2c1,test_scaffolds
O=C(NC1C2CC3CC(C2)CC1C3)C1CCOCC1,test_scaffolds
CC(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2cc(F)ccc2F)CC1,test_scaffolds
Cc1ccc(C(NC(=O)CSc2nnc(C)n2N)C2CC2)cc1,test_scaffolds
Cc1nnc(SCC(=O)NC(c2ccccc2)C2CC2)n1N,test_scaffolds
Cc1ccccc1CCNC(=O)C(C)Sc1nnc(C)n1N,test_scaffolds
CSc1ccc(CN2CCN(C(C)=O)CC2)cc1,test_scaffolds
CC1CN(Cc2coc3ccc(Cl)cc3c2=O)CC(C)O1,test_scaffolds
O=c1c(CN2CCOCC2)coc2ccc(Cl)cc12,test_scaffolds
CCOC(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
CC(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
COc1ccc(CN2CC(C)OC(C)C2)c2ccccc12,test_scaffolds
C=CCOc1ccccc1CN1CCN(C(C)=O)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1,test_scaffolds
Cc1ccc(CN2CCN(c3ncccn3)CC2)s1,test_scaffolds
COc1ccc(Br)cc1CN1CCN(C(C)=O)CC1,test_scaffolds
COc1cc(C)c(CN2CCN(C(C)=O)CC2)cc1C,test_scaffolds
CCOC(=O)N1CCN(Cc2cc(OC)c(OC)cc2OC)CC1,test_scaffolds
CC(=O)N1CCN(Cc2cccc(Br)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(O)cc2)CC1,test_scaffolds
Brc1csc(CN2CCOCC2)c1,test_scaffolds
COc1ccc(CN2CCN(C(C)=O)CC2)cc1OC,test_scaffolds
CC(=O)N1CCN(Cc2ccccc2C(F)(F)F)CC1,test_scaffolds
Cc1ccc(NC(=O)C(C)Sc2nnc(C)c(=O)n2N)cc1C,test_scaffolds
Cc1cccc(NC(=O)C(C)Sc2nnc(C)c(=O)n2N)c1C,test_scaffolds
O=C(CN1CCN(Cc2c(F)cccc2Cl)CC1)NC1CC1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1cccc(Cl)c1F,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1cccc(Cl)c1F,test_scaffolds
Cc1ccc(NC(=O)CN2CC(C)OC(C)C2)cc1F,test_scaffolds
N#Cc1c(CCCNc2ncnc3c2oc2ccccc23)n[nH]c1N,test_scaffolds
CC(C)C(NC(=O)c1cccs1)C(=O)NCc1cccnc1,test_scaffolds
COC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
COC(=O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
COCCNC(=O)CN1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2ccc(OCC3CCCO3)cc2)o1,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)NC(C)c3ccc(C)o3)c(C)n2n1,test_scaffolds
CSc1nc(C)c(CCC(=O)NC(C)c2ccc(C)o2)c(C)n1,test_scaffolds
Cc1cccc(C)c1OCc1cc(C(=O)NC2CCOC2)no1,test_scaffolds
Cc1nc(CN2CCc3[nH]nc(CC4CCCC4)c3C2)c2ccccn12,test_scaffolds
Cn1cccc1-c1ccn(CC(=O)Nc2nn(C)c3ccccc23)n1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)NCCc1cn2ccccc2n1,test_scaffolds
Cc1ccc(C(=O)NCCc2cn3ccccc3n2)n1C,test_scaffolds
CCN(C(=O)C1CC(=O)N(c2ccccc2F)C1)c1ccc(F)cc1,test_scaffolds
CCCC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CCC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
Cc1occc1C(=O)Nc1ccc(C(=O)c2nccn2C)cc1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1,test_scaffolds
CCC(C)NC(=O)CN1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
COc1ccc(-c2cnc3ncnn3c2NCc2cccs2)cc1,test_scaffolds
Cc1cc(-c2n[nH]c3c2CN(C(=O)C2(C)CCCO2)CC3)no1,test_scaffolds
Cc1ccccc1C1CCCN(Cc2nc(CC3CC3)no2)C1,test_scaffolds
O=C(c1sccc1Cl)N1CCC(Cn2cc(CO)nn2)CC1,test_scaffolds
Cc1ccsc1CN(C)Cc1nc(C2CC2)no1,test_scaffolds
O=S(=O)(c1cccs1)N1CCCC(N2CCOCC2)C1,test_scaffolds
Cc1noc(C)c1-c1n[nH]c2c1CN(c1nc3ccccc3o1)CC2,test_scaffolds
O=C(NCC(F)(F)F)c1cc(CN2CCOCC2)on1,test_scaffolds
O=C1COc2ccc(NC(=O)c3ccsc3)cc2N1,test_scaffolds
O=c1[nH]c(CN2CCOCC2)nc2c1oc1ccccc12,test_scaffolds
COC(=O)c1ccc(C(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
Cc1occc1C(=O)Nc1cnc2ccccc2c1,test_scaffolds
O=S(=O)(c1cccs1)N1CC=C(c2c[nH]c3ncccc23)CC1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(CNC(N)=O)cc2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2cccc(NC(=O)C3CC3)c2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2sccc2C)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccccc2C)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2cccc(OC)c2OC)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(OC)cc2OC)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(N(C)C)cc2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(OCC)cc2)s1,test_scaffolds
O=C(CCC1Cc2ccccc2NC1=O)Oc1ccc2c(c1)OCO2,test_scaffolds
CCCCc1nnc(NC(=O)CCc2nc3ccccc3s2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2cccc(NC(C)=O)c2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2cccc(COC)c2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(C)c(OC)c2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2cn(Cc3ccccc3)nn2)s1,test_scaffolds
O=C(NCCc1cc(=O)[nH]cn1)c1cc(-c2ccccc2)no1,test_scaffolds
Cc1nnc(CN(C)Cc2nc(-c3cccc(Cl)c3)oc2C)o1,test_scaffolds
Cc1cc(C)c2c(NC(=O)Cn3ccnn3)nn(C)c2n1,test_scaffolds
CC(C)N1CC(c2nc(-c3cccc(F)c3)c[nH]2)CC1=O,test_scaffolds
Cc1cc(-c2n[nH]c3c2CN(C(=O)c2[nH]nc4c2CCC4)CC3)no1,test_scaffolds
O=C(c1ccc(F)c(F)c1)N1CCC(Cn2cc(CO)nn2)CC1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)Cn1ncc(N(C)C)cc1=O,test_scaffolds
CCn1nnc2cc(C(=O)OCc3nc(C)no3)ccc21,test_scaffolds
COc1ccc(CC(=O)NCCN2CCOCC2)cc1OC,test_scaffolds
Cc1ccc(C(=O)NCCCN2CCOCC2)cc1C,test_scaffolds
Cc1cnc(C)c(-c2cccc(-c3ccn(Cc4cccnc4)n3)c2)n1,test_scaffolds
Cn1nc(-c2ccccc2)c2[nH]c(-c3ccc(-n4ccnc4)cc3)nc21,test_scaffolds
CCn1ncc(NC(=O)Cn2ncc(N3CCOCC3)cc2=O)n1,test_scaffolds
Cn1cc(-c2ccnc(N3CCN(c4ccccc4)C(=O)C3)n2)cn1,test_scaffolds
COc1cccc(CNc2ncnc3c2oc2ccccc23)c1,test_scaffolds
Cc1ccc2c(CC(=O)OCc3nc(C)no3)coc2c1,test_scaffolds
COc1ccc2c(CC(=O)OCc3nc(C)no3)coc2c1,test_scaffolds
Cc1noc(COC(=O)Cc2csc(-c3cccc(Cl)c3)n2)n1,test_scaffolds
Cc1noc(COC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)n1,test_scaffolds
O=C(c1ccc2ccccc2n1)N1CCC(C(O)c2ccccc2)CC1,test_scaffolds
O=C(c1ccc2c(c1)CCC2)N1CCC(C(O)c2ccccc2)CC1,test_scaffolds
O=C(c1cccc2cccnc12)N1CCC(C(O)c2ccccc2)CC1,test_scaffolds
NC(=O)c1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CC(=O)NCc1ccc(-c2csc(NCC3CCCO3)n2)o1,test_scaffolds
COc1ccccc1COCC(O)Cn1cnc2ccccc21,test_scaffolds
COc1ccccc1COCC(O)Cn1c(C)nc2ccccc21,test_scaffolds
Oc1ccc(N2CCN(CC(O)COCc3ccccc3)CC2)cc1,test_scaffolds
Oc1ccccc1N1CCN(CC(O)COCc2ccccc2)CC1,test_scaffolds
OCc1nc2ccccc2n1CC(O)COCc1ccccc1,test_scaffolds
OCc1nc2ccccc2n1CC(O)COCc1cccs1,test_scaffolds
C#Cc1cccc(NC(=O)CNC(=O)COc2ccccc2)c1,test_scaffolds
CCc1ccccc1NC(=O)CNS(=O)(=O)N1CCCCCC1,test_scaffolds
COCCn1c(SCC(=O)c2cc(C)[nH]c2C)nc2ccccc21,test_scaffolds
O=C(c1cnccn1)N1CCc2[nH]nc(CCC3CCCCC3)c2C1,test_scaffolds
CC(C)N1CC(c2nc(-c3ccc(Cl)cc3)c[nH]2)CC1=O,test_scaffolds
O=S(=O)(NCCc1cccs1)N1CCCCCC1,test_scaffolds
Cc1noc(C)c1NC(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
O=C(N1CCOCC1)N1CCc2[nH]nc(CC3CCCCC3)c2C1,test_scaffolds
CCc1nnc(NC(=O)NC(Cn2cccn2)c2ccccc2)s1,test_scaffolds
CCc1n[nH]c(C(=O)N2CCC(n3cc(COC)nn3)CC2)c1C,test_scaffolds
O=c1c2cccnc2ncn1CC(O)COCc1ccccc1,test_scaffolds
O=c1c2cccnc2ncn1CC(O)COCc1ccc(Cl)cc1,test_scaffolds
Cc1ccc2c(C(=O)CN3CCOCC3)c[nH]c2c1,test_scaffolds
O=C(CNS(=O)(=O)N1CCCCCC1)NCc1ccco1,test_scaffolds
COc1cc2c(C#N)c(N(CCO)CCO)nc(N)c2c(N)n1,test_scaffolds
COCCCNC(=O)C(C)Sc1cc(C)c2ccccc2n1,test_scaffolds
CC(=O)N1CCCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1,test_scaffolds
CC(=O)N1CCCN(C(=O)c2nn(C)c(=O)c3ccccc23)CC1,test_scaffolds
CCCOc1ccc(C(=O)CCC(=O)N2CCNC(=O)C2)cc1,test_scaffolds
O=C1CN(C(=O)CCNC(=O)c2ccco2)CCN1,test_scaffolds
O=C1CN(C(=O)c2csc3c2CCCC3)CCN1,test_scaffolds
CC1CCc2c(C(=O)N3CCNC(=O)C3)csc2C1,test_scaffolds
Cc1[nH]c(C(=O)N2CCNC(=O)C2)c(C)c1C(=O)OC(C)C,test_scaffolds
COC(=O)c1cn(CC(=O)N2CCNC(=O)C2)c2ccccc12,test_scaffolds
O=C1CN(C(=O)CCc2nc(-c3ccc(Cl)cc3)no2)CCN1,test_scaffolds
O=C1CN(C(=O)CCc2nc(-c3ccc(F)cc3)no2)CCN1,test_scaffolds
O=C1CN(C(=O)Cc2csc(-c3ccsc3)n2)CCN1,test_scaffolds
O=C1CN(C(=O)c2cc(Br)c[nH]2)CCN1,test_scaffolds
O=C1CN(C(=O)CCc2nnc(-c3ccccc3)o2)CCN1,test_scaffolds
Cc1ccc(-c2noc(CCC(=O)N3CCNC(=O)C3)n2)cc1,test_scaffolds
O=C1CN(C(=O)CCn2nnc3ccccc3c2=O)CCN1,test_scaffolds
O=C1CN(C(=O)CCC(=O)c2ccc3c(c2)CCC3)CCN1,test_scaffolds
CC(NC(=O)OCc1ccccc1)C(=O)N1CCNC(=O)C1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)N2CCNC(=O)C2)cc1C,test_scaffolds
N#Cc1ccc(Cl)cc1NC(=O)CN1CCOCC1,test_scaffolds
Cn1cccc1C(=O)CSc1ccc2c(c1)OCCO2,test_scaffolds
CCCCn1nc(C(=O)NCc2nc3ccccc3s2)ccc1=O,test_scaffolds
O=C(NCc1nc2ccccc2s1)C1CC(=O)N(C2CCCC2)C1,test_scaffolds
COc1ccc(CCNCc2cc(C#N)n(C)c2C)cc1,test_scaffolds
Cc1nc(SCC(=O)c2cccn2C)nc(C)c1C,test_scaffolds
CC(C)(CNC(=O)Cc1ccc(Cl)cc1Cl)N1CCOCC1,test_scaffolds
Cn1ccnc1-c1ccccc1C(=O)NCCc1cc(=O)[nH]cn1,test_scaffolds
O=C(NCc1nnc2n1CCCC2)Nc1nnc(C(F)(F)F)s1,test_scaffolds
Cc1nn2cc(CNC(=O)Nc3nnc(C4CCC4)s3)nc2s1,test_scaffolds
c1cnc(N2CCC(n3cc(CN4CCOCC4)nn3)CC2)nc1,test_scaffolds
O=C(CN1CCCC1=O)N1CCC(CO)(Cc2cccc(F)c2)CC1,test_scaffolds
CCn1c(-c2nc3c(cnn3Cc3ccncc3)[nH]2)nc2ccccc21,test_scaffolds
CC(C)N1CCOC(CC(=O)N2CCC(c3cc(=O)[nH]cn3)CC2)C1,test_scaffolds
CCC(NC(=O)Cc1cc(C(C)=O)ccc1OC)c1ccc(C)cc1,test_scaffolds
CCN(CC)S(=O)(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
Cc1ccc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)nc1,test_scaffolds
Cc1ccnc(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)c1,test_scaffolds
COc1ccc(F)cc1C(=O)Nc1nnc(C)s1,test_scaffolds
Cc1cc(C(=O)COC(=O)c2ccc3c(c2)OCO3)c(C)[nH]1,test_scaffolds
CCC(C)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1,test_scaffolds
Cc1noc2nc(-c3ccco3)cc(C(=O)N3CCNC(=O)C3)c12,test_scaffolds
CC(C)(C)c1ccc(O)c(NC(=O)CCn2cncn2)c1,test_scaffolds
COc1ccc(C)cc1-c1csc(NC(=O)C(C)NC(C)=O)n1,test_scaffolds
CC1CN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)CCO1,test_scaffolds
Cc1cc(C(=O)COC(=O)C2CCCN2C(=O)c2ccco2)c(C)[nH]1,test_scaffolds
O=C(CCn1cncn1)N1CCc2sccc2C1,test_scaffolds
Cc1noc(C)c1C(=O)N1CCN(c2ncnc3c2cnn3C)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3ncnc4c3cnn4C)CC2)s1,test_scaffolds
Cc1cc(C(=O)N2CCN(c3ncnc4c3cnn4C)CC2)on1,test_scaffolds
Cc1cc(C(=O)COC(=O)c2c(C)noc2C(C)C)c(C)[nH]1,test_scaffolds
O=S(=O)(c1ccc(NCCc2ccccn2)nc1)N1CCCC1,test_scaffolds
O=C(c1cccnc1N1CCCC1)N1CCN(c2ccccc2)CC1,test_scaffolds
Cc1cc(C)cc(CSc2nnnn2-c2ccc(O)cc2)c1,test_scaffolds
NC(=O)CN1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
COC(=O)C=c1sc2n(c1=O)CN(CCN1CCOCC1)CN=2,test_scaffolds
O=C(NCC1CCCO1)Nc1nnc(C(F)(F)F)s1,test_scaffolds
CCC(C)c1n[nH]c2c1CN(C(=O)c1ccccc1-n1cccn1)CC2,test_scaffolds
CC(O)c1cn(C2CCN(C(=O)CCc3ccsc3)CC2)nn1,test_scaffolds
Cc1nn(C)c(C)c1-c1ccnc(NCCSc2nccn2C)n1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2c(Cl)cccc2Cl)CC1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NC(C)c2ccc(S(N)(=O)=O)cc2)c1,test_scaffolds
CC(NC(=O)c1cc(Cl)cn1C)c1ccc(S(N)(=O)=O)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccccc2Cl)c1C,test_scaffolds
CC(NC(=O)C(NC(=O)c1ccco1)C(C)C)c1cccc(Cl)c1,test_scaffolds
COc1cc(C(=O)NCCc2cccs2)cc(OC)c1C,test_scaffolds
O=C(CCc1cccnc1)NCCc1cccs1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)N(C)Cc1ccccc1F,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)N(C)Cc1ccccc1F,test_scaffolds
Cc1[nH]c(C(=O)N(C)Cc2ccccc2F)c(C)c1C(=O)OC(C)C,test_scaffolds
CN(Cc1ccccc1F)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
Cc1noc(C)c1COC(=O)c1ccc(COc2ccccc2)o1,test_scaffolds
CS(=O)(=O)Nc1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
CNc1snc(C)c1C(=O)OCc1occc1C(=O)OC,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)N(C)Cc1ccccc1Cl,test_scaffolds
COC(=O)c1ccoc1Cn1nc(-c2ccc(F)cc2)oc1=O,test_scaffolds
CCCC(=O)N1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
CCC(=O)N1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
O=C(CN1CCN(C(=O)CC2C=CCC2)CC1)Nc1ccccc1,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)N(C)Cc3ccc(C)o3)c(C)n2n1,test_scaffolds
CSc1nc(C)c(CCC(=O)N(C)Cc2ccc(C)o2)c(C)n1,test_scaffolds
CC(NC(=O)C(NC(=O)c1ccco1)C(C)C)c1ccc(Cl)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)cn1,test_scaffolds
O=C1OCCC1Sc1nnc(N2CCCCC2)n1C1CC1,test_scaffolds
COCc1cn(C2CCN(C(=O)CC3=CCCCC3)CC2)nn1,test_scaffolds
Cc1cnc(N2CCC3(O)CCCCC3C2)nc1-c1ccnn1C,test_scaffolds
COc1cnc(NCCCc2c(C)noc2C)nc1-c1ccnn1C,test_scaffolds
CC(c1ccc(F)c(F)c1)N(C)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CCCCc1cn(C2CCN(C(=O)c3cncnc3)CC2)nn1,test_scaffolds
CCCc1n[nH]c2c1CN(C(=O)c1cccnc1SC)CC2,test_scaffolds
CCc1nnc(SCC(=O)N2CCc3[nH]nc(C4CCC4)c3C2)o1,test_scaffolds
CC(C)(C)c1cn(C2CCN(S(=O)(=O)C3CC3)CC2)nn1,test_scaffolds
CC(C#N)(NC(=O)CSc1ccc2c(c1)OCCCO2)C1CC1,test_scaffolds
Cc1ccc(C(=O)OCc2nc(N)c3ccccc3n2)cn1,test_scaffolds
Cc1ccc(C(=O)OC(C(N)=O)c2ccc(F)cc2)cn1,test_scaffolds
Cc1ccc(C(=O)OC2CCN(c3ccc(C#N)cc3)C2=O)cn1,test_scaffolds
Cc1ccc(C(=O)OCc2csc(-c3ccccn3)n2)cn1,test_scaffolds
Cc1ccccc1C(C)NC(=O)C(NC(=O)c1ccco1)C(C)C,test_scaffolds
CSc1ccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,test_scaffolds
Cc1cnc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cn1,test_scaffolds
Cc1nnc(NC(=O)N(C)Cc2csc(-c3ccccc3)n2)s1,test_scaffolds
O=C(C1CCCC1)N1CCN(C(=O)C2COc3ccccc3O2)CC1,test_scaffolds
CC(C)c1n[nH]c2c1CN(Cc1ccc(-n3cncn3)cc1)CC2,test_scaffolds
O=C(CCc1ccsc1)N1CCC(n2cc(CO)nn2)CC1,test_scaffolds
CCc1[nH]c(C(=O)NC(C)c2ccccc2F)c(C)c1C(=O)OC,test_scaffolds
CC(NC(=O)CNC(=O)c1ccco1)c1ccccc1F,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NC(C)c1ccc(F)cc1F,test_scaffolds
COc1ccccc1CC(=O)NC(C)c1ccc(F)c(F)c1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NC(C)c1ccc(F)c(F)c1,test_scaffolds
COCCNc1cc(C)c2ccc(Cl)cc2n1,test_scaffolds
CN(CCOc1ccccc1)C(=O)c1cnc2ccccc2n1,test_scaffolds
COc1ccc(CCC(=O)NCc2ccc(C)n2C)cc1OC,test_scaffolds
COc1ccccc1CCC(=O)NCc1ccc(C)n1C,test_scaffolds
Cc1ccc(CNC(=O)CCCn2c(=O)oc3ccccc32)n1C,test_scaffolds
Cc1ccc(CNC(=O)c2ccc3c(c2)NC(=O)CCS3)n1C,test_scaffolds
Cc1ccc(CNC(=O)C2CC(=O)N(Cc3ccccc3)C2)n1C,test_scaffolds
Cc1ccc(CNC(=O)CCc2ccccc2)n1C,test_scaffolds
CNS(=O)(=O)c1ccc(CCC(=O)NCc2ccc(C)n2C)cc1,test_scaffolds
Cc1ccc(CNC(=O)Cn2nnc3ccccc3c2=O)n1C,test_scaffolds
Cc1cc(COC(=O)c2ccc(NC(=O)c3ccco3)s2)no1,test_scaffolds
O=C(NCCc1cccnc1)Nc1nnc(-c2ccc(F)cc2)s1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)Nc3ccc4c(c3)COC4)c2c1,test_scaffolds
Cc1cnc(NC2Cc3ccccc3C2)nc1-c1ncnn1C,test_scaffolds
CCC(CC)c1n[nH]c2c1CN(C(=O)Cc1csc(C)n1)CC2,test_scaffolds
Cc1ccc(CNC(=O)Nc2nnc(-c3cccs3)s2)o1,test_scaffolds
Cn1ncc(N2CCN(C(=O)Nc3cccs3)CC2)cc1=O,test_scaffolds
O=C(Cn1cc(Br)c(=O)[nH]c1=O)NC1CC1,test_scaffolds
Cc1ccc(CNC(=O)c2n[nH]c3ccccc23)n1C,test_scaffolds
CCc1ccc(CN(C)C(=O)Cc2ccc3c(c2)OCCO3)cc1,test_scaffolds
N#Cc1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cc1,test_scaffolds
COCCN(Cc1ccccc1)C(=O)c1cc(Br)c[nH]1,test_scaffolds
NC(=O)CSc1nnc(SCC(=O)N2CCCCCC2)s1,test_scaffolds
COc1ccc(CN(C)C(=O)c2cc(Br)c[nH]2)cc1,test_scaffolds
Cc1nc(COc2ccccc2C(=O)N2CCc3ccccc3C2)no1,test_scaffolds
O=C(Nc1cccnc1)c1sccc1-n1cccc1,test_scaffolds
CC(C)CCNC(=O)c1sccc1-n1cccc1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)Nc2nc3c(s2)CN(C)CC3)s1,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1nc2c(s1)CN(C)CC2,test_scaffolds
CN1CCc2nc(NC(=O)c3ccc4c(c3)CCC(=O)N4)sc2C1,test_scaffolds
Cc1ccccc1CNC(=O)C(C)NC(=O)c1ccco1,test_scaffolds
Cc1ccccc1CNC(=O)Cc1csc(-c2ccccn2)n1,test_scaffolds
CS(=O)(=O)N(CC(=O)NCc1ccco1)c1cccc(C#N)c1,test_scaffolds
COC(=O)c1ccc(CN(c2cccc(C#N)c2)S(C)(=O)=O)o1,test_scaffolds
O=C(C1CCCCO1)N1CCC(n2cc(C3CCCC3)nn2)CC1,test_scaffolds
c1cc(-c2cnccn2)cc(-c2ccn(Cc3nccs3)n2)c1,test_scaffolds
CC(C)N1CC(c2nc(-c3cc4ccccc4s3)c[nH]2)CC1=O,test_scaffolds
Cn1cc(-c2ccnc(NCCCc3ccccc3F)n2)cn1,test_scaffolds
CC(=O)c1c(C)[nH]c(-c2csc(-c3ccncc3)n2)c1C,test_scaffolds
CCOC(=O)c1c(C)[nH]c(-c2csc(-c3ccncc3)n2)c1C,test_scaffolds
C1CCc2nnc(CCN3CCOCC3)n2CC1,test_scaffolds
Cc1cccc(NC(=O)CN2CC(C)OC(C)C2)c1,test_scaffolds
Cc1ccccc1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
CC1CN(CC(=O)Nc2cccc(F)c2)CC(C)O1,test_scaffolds
O=C(Nc1cccc(Cl)c1)NC1CCC(O)CC1,test_scaffolds
CC(C(=O)Nc1cccc(Cl)c1)N1CCOCC1,test_scaffolds
Cc1ccc(NC(=O)CN2CC(C)OC(C)C2)c(C)c1,test_scaffolds
O=C(CN1CCOCC1)Nc1cc(Cl)ccc1F,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(F)cc2)CC(C)O1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccccc2F)CC(C)O1,test_scaffolds
CC(C)NC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
O=C1Cc2cc(-c3csc(-c4ccncc4)n3)cc3c2N1CCC3,test_scaffolds
C=CCNC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2ccc(OCC)cc2)CC1,test_scaffolds
CN(C)C(CNC(=O)C1CCCC1)c1cccs1,test_scaffolds
CC(=O)NCCC(=O)N1CCN(Cc2ccccc2C)CC1,test_scaffolds
Cc1cc(C)c(NC(=O)C(C)N2CCOCC2)c(C)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)CN1CC(C)OC(C)C1,test_scaffolds
Cc1cc(C)c(NC(=O)CN2CC(C)OC(C)C2)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)CN2CC(C)OC(C)C2)c(Cl)c1,test_scaffolds
N#Cc1ccc(CN2CCN(C(=O)CNC(N)=O)CC2)cc1,test_scaffolds
COCCCNC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
O=C(NC1CC1)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CC(C(=O)Nc1cc(Cl)ccc1Cl)N1CCOCC1,test_scaffolds
CC1CN(C(C)c2nc3ccccc3c(=O)[nH]2)CC(C)O1,test_scaffolds
C#CCNC(=O)N1CCN(Cc2cc(F)ccc2OC)CC1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NCCN2CCOCC2)s1,test_scaffolds
CC(=O)NC(C(=O)N1CCN(Cc2ccccc2C)CC1)C(C)C,test_scaffolds
CC(C)(CNC(=O)CCC(=O)c1cccs1)N1CCOCC1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NCC(C)(C)N2CCOCC2)cc1,test_scaffolds
CC(C(=O)Nc1ccc(Br)cc1F)N1CCOCC1,test_scaffolds
CCCc1sc(C(=O)Nc2nnc(C)s2)cc1CC,test_scaffolds
CC(=O)NCc1ccc(-c2nc(Nc3ccccn3)sc2C)s1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(OCC(N)=O)cc2)s1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(CCNS(C)(=O)=O)cc2)s1,test_scaffolds
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
Cc1nnc(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)s1,test_scaffolds
CCOC(=O)c1ccoc1CNc1cc(S(C)(=O)=O)ccc1C,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NCC(=O)NCc1ccco1,test_scaffolds
CCS(=O)(=O)c1ccc(NCC(=O)NCc2ccco2)cc1,test_scaffolds
N#Cc1cccc(C(=O)OCC(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
COc1cccc(OC)c1OCC(O)CN1CCOCC1,test_scaffolds
CC(C)c1ccccc1OCC(O)CN1CCOCC1,test_scaffolds
CCC(C)c1ccccc1OCC(O)CN1CCOCC1,test_scaffolds
Cc1cc(NCCCn2ccnc2)nc2cc(Cl)ccc12,test_scaffolds
Cc1cc(N2CCC(O)CC2)nc2cc(Cl)ccc12,test_scaffolds
Cc1cc(N(CC(C)O)CC(C)O)nc2cc(Cl)ccc12,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)c2ccc3ccccc3n2)CC1,test_scaffolds
Cc1ccoc1C(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
O=C(c1ccc[nH]c1=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
Cn1c(SCCN2CCOCC2)nc2ccsc2c1=O,test_scaffolds
CC(NC(=O)COC(=O)c1cccnc1N1CCOCC1)C1CC1,test_scaffolds
O=C(C1CC1)N1CCN(Cc2cc(Cl)c3c(c2)OCCO3)CC1,test_scaffolds
Cc1cccc(OCC(O)CN2CCOCC2)c1C,test_scaffolds
Cc1cc(C)c(C)c(OCC(O)CN2CCOCC2)c1,test_scaffolds
CN(Cc1ccc2ccccc2c1)C(=O)Cc1cn2ccsc2n1,test_scaffolds
O=C(NCc1nnc2ccccn12)c1ccc2[nH]cnc2c1,test_scaffolds
O=C1CCc2cc(C(=O)NCc3nnc4ccccn34)ccc2N1,test_scaffolds
CC(C)Sc1nc2cc(S(=O)(=O)N(C)C)ccc2o1,test_scaffolds
COc1ccc(Cl)cc1C(=O)NC1CCOc2ccccc21,test_scaffolds
CCCOc1ccc(C(=O)NC2CCOc3ccccc32)cc1,test_scaffolds
CC(=O)NCCc1ccc(C(=O)NC2CCOc3ccccc32)cc1,test_scaffolds
Cc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCOc2ccccc21,test_scaffolds
COc1ccc(OCCN(C)C(=O)c2ccc3[nH]cnc3c2)cc1,test_scaffolds
COc1ccc(-c2csc(NC(=O)CCC(C)C)n2)cc1OC,test_scaffolds
CCCNC(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
COc1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
CC(=O)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1,test_scaffolds
CC(=O)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1,test_scaffolds
Cn1ccsc1=NC(=O)c1cncc(Br)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)C1Cc2ccccc2O1,test_scaffolds
Cc1cc(C)c(NC(=O)C2Cc3ccccc3O2)c(C)c1,test_scaffolds
CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc3ccccc3[nH]2)c1,test_scaffolds
CS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCCc3ccccc32)c1,test_scaffolds
CS(=O)(=O)c1cc(C(=O)N2CCCc3ccccc32)ccc1Cl,test_scaffolds
Cc1ccc(OC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1,test_scaffolds
Cc1cccc(OC(=O)c2cc(S(C)(=O)=O)ccc2Cl)c1,test_scaffolds
CS(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(F)cc2)c1,test_scaffolds
CC(=O)c1cccc(OCCOc2ccc(C#N)cc2)c1,test_scaffolds
COc1cc(C#N)ccc1OCc1coc(-c2ccccc2)n1,test_scaffolds
COc1ccc(C(N)=O)c(OCCOc2ccc(C#N)cc2)c1,test_scaffolds
COc1cccc(C(N)=O)c1OCCOc1cccc(Cl)c1,test_scaffolds
CCCn1nnnc1CN1CCN(c2ncnc3c2cnn3C)CC1,test_scaffolds
O=C(c1ccccc1OCC1CCCO1)N1CCc2sccc2C1,test_scaffolds
Cc1nnc(SCCCn2c(=O)[nH]c3ccccc32)n1C,test_scaffolds
O=C(c1n[nH]c2ccccc12)N1CCN(CC2CCCO2)CC1,test_scaffolds
N#CCCn1cc(C(=O)CN2CCOCC2)c2ccccc21,test_scaffolds
Cc1cc(CNC(C)C(O)c2ccc(O)cc2)c(C)n1C(C)C,test_scaffolds
Cc1cc(C)c(-c2csc(CC(N)=O)n2)cc1C,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
CC(=O)c1oc2ccccc2c1NC(=O)CN1CCOCC1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
CC(=O)NCCC(=O)Nc1cccc2cccnc12,test_scaffolds
COc1ccccc1N1CC(C(=O)N(C)c2ccccc2)CC1=O,test_scaffolds
CN(C(=O)c1ccc(NC(=O)c2ccco2)s1)c1ccccc1,test_scaffolds
CCOc1ccc(-n2ncc(C(=O)Nc3ccccc3C)c2C)nn1,test_scaffolds
COc1ccccc1NC(=O)c1ccc(NC(=O)c2ccco2)s1,test_scaffolds
COc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)s2)cc1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(-n3cnnn3)c2)c2ccccc2n1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)NCC2COc3ccccc3O2)c1,test_scaffolds
Cn1ccsc1=NC(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
Cc1ccc(OC(=O)c2nc3nc(C)cc(C)n3n2)c(C)c1,test_scaffolds
CC1CCC(NC(=O)c2ccc(NC(=O)c3ccco3)s2)CC1,test_scaffolds
Cc1nc(CC(=O)Nc2ccccc2C(=O)N2CCCCC2)cs1,test_scaffolds
CN(CC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1,test_scaffolds
CC(C(=O)Nc1cccc(C(F)(F)F)c1)N1CCOCC1,test_scaffolds
c1ccc(-c2nn(-c3ccccc3)cc2CN2CCOCC2)cc1,test_scaffolds
COc1ccc2cc(CN(C)C(=O)CN3CCOCC3)ccc2c1,test_scaffolds
CCc1ccccc1NC(=O)CNC(=O)CN1CCOCC1,test_scaffolds
CNC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CNC(=O)c1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
COc1ccc(F)cc1C(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
CC(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
CCOC(=O)N1CCN(C(C)c2nnc(-c3cccc(C)c3)o2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)no1,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)c1ccccc1F,test_scaffolds
O=C(c1ccccc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,test_scaffolds
O=S(=O)(Cc1ccccc1)N1CCN(CCc2ccncc2)CC1,test_scaffolds
COc1ccc(OC)c(CN2CCN(C(=O)c3cc(C)on3)CC2)c1,test_scaffolds
COc1ccc2oc(C(=O)NCC(C)(C)N3CCOCC3)c(C)c2c1,test_scaffolds
CC(C)(C)c1ccc(OCCNc2ccc(S(N)(=O)=O)cn2)cc1,test_scaffolds
C=CCN1C(=O)c2ccccc2NC1c1ccc(C)s1,test_scaffolds
O=C(c1ccccc1F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,test_scaffolds
CC(C)c1n[nH]c(SCc2cc(-c3ccco3)on2)n1,test_scaffolds
Cc1ccc(C(=O)NCc2cccs2)cc1NC(=O)c1ccco1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)Cc1ccsc1,test_scaffolds
Cc1cc(C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)on1,test_scaffolds
c1ccc2c(c1)nc1[nH]nc(SCCN3CCOCC3)n12,test_scaffolds
CC(Nc1ncccc1C#N)c1ccc(-n2cncn2)cc1,test_scaffolds
Cc1cccc(OCCNC(=O)c2ccc(C)n2C)c1,test_scaffolds
COc1ccc(CN(C)C(=O)c2cc(Cl)cn2C)cc1F,test_scaffolds
O=C(CCn1cncn1)Nc1nc2ccccc2[nH]1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCn2cncn2)c1,test_scaffolds
O=C(c1cccc2cccnc12)N1CCN(Cc2cccs2)CC1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1F,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3cc(C)no3)CC2)cc1F,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3cc(C)no3)CC2)cc1OC,test_scaffolds
O=C(Cc1ccsc1)NCC(c1ccc(F)cc1)N1CCOCC1,test_scaffolds
Cc1cc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)on1,test_scaffolds
CN(Cc1ccco1)c1ncnc2c1oc1ccccc12,test_scaffolds
O=C(CCn1cncn1)NCCc1ccc2c(c1)OCO2,test_scaffolds
CC(C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCOCC1,test_scaffolds
CSc1ccccc1NC(=O)C(C)N1CCOCC1,test_scaffolds
N#CCSc1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
CN(C)C(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CC(=O)N1CCN(Cc2cccc(S(=O)(=O)N(C)C)c2)CC1,test_scaffolds
COc1ccc(C(C)NC(=O)c2cnc3c(c2)c(C)nn3C)cc1F,test_scaffolds
COc1cc(OC)c(OC)cc1CNC(=O)c1ccc(C)n1C,test_scaffolds
Cc1ccccc1OCCN(C)C(=O)c1cnc2c(c1)c(C)nn2C,test_scaffolds
O=C(NCc1cn2ccccc2n1)C1CC1c1ccc(F)cc1,test_scaffolds
O=C(NCc1cn2ccccc2n1)c1ccc(Cn2cccn2)cc1,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3cnc4c(c3)c(C)nn4C)CC2)c1,test_scaffolds
O=C(CCn1cncn1)Nc1nc(-c2ccccn2)cs1,test_scaffolds
CSc1ccc(-c2csc(NC(=O)C(C)NC(C)=O)n2)cc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)N(C)C(C)c2ccc(F)c(F)c2)cc1,test_scaffolds
CC(c1ccc(F)c(F)c1)N(C)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
CCc1ccc(C(NC(=O)Cn2ccc(=O)[nH]c2=O)C(C)C)cc1,test_scaffolds
Cn1ccnc1C(NC(=O)c1ccc(=O)n(C)n1)c1ccccc1,test_scaffolds
Cc1noc(C)c1CCC(=O)NC(c1ccccc1)c1nccn1C,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2cc(Cl)cc(Cl)c2)CC1,test_scaffolds
Cn1ccnc1C(NC(=O)c1ccc(=O)n(C)n1)c1cccc(F)c1,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2cccc(OC)c2OC)cc1F,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)NCCc1cccc(Cl)c1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCCc1cccs1,test_scaffolds
COCc1cccc(C(=O)NCCc2cccs2)c1,test_scaffolds
Cc1cccc(OCCNC(=O)CCc2cccnc2)c1,test_scaffolds
O=C(c1ccc2ccccc2c1)N1CCN(Cc2ccncc2)CC1,test_scaffolds
Cc1cc(C)n2cc(CN3CCN(C(=O)c4ccco4)CC3)nc2n1,test_scaffolds
N#Cc1cccnc1N1CCN(Cc2cccc3ccccc23)CC1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)c2n[nH]c3ccccc23)CC1,test_scaffolds
O=C(C1CCCO1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1,test_scaffolds
O=C(CN1CCN(C(=O)c2ccccc2)CC1)NC1CC1,test_scaffolds
c1ccc(CN2CCOCC2)c(CNc2ncnc3sccc23)c1,test_scaffolds
c1ccc(C(CN2CCOCC2)Nc2ncnc3sccc23)cc1,test_scaffolds
O=S(=O)(Oc1ccc(-n2ccnc2)cc1)c1cccs1,test_scaffolds
COC(=O)c1ccc(OCC(=O)c2cccn2C)c(OC)c1,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(=O)c1cccn1C,test_scaffolds
Cn1cccc1C(=O)COC(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
N#Cc1cccc(C(=O)NCCc2cccnc2)c1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)NCCc2cccnc2)c1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)NCCc2cccnc2)cc1,test_scaffolds
CC(C)Oc1ccc(C(=O)NCCc2cccnc2)cc1,test_scaffolds
O=C(NCCc1cccnc1)c1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(NCCc1cccnc1)c1ccc(Cl)cc1Cl,test_scaffolds
O=C(CCCc1c[nH]c2ccccc12)NCCc1cccnc1,test_scaffolds
O=C(NCCc1cccnc1)c1ccc2c(c1)OCO2,test_scaffolds
N#Cc1ccc(C(=O)NCCc2cccnc2)cc1,test_scaffolds
O=C(NCCc1cccnc1)c1cccc(Cl)c1Cl,test_scaffolds
CN(C)c1cccc(C(=O)NCCc2cccnc2)c1,test_scaffolds
Cc1cc(C)cc(C(=O)NCCc2cccnc2)c1,test_scaffolds
O=C(NCCc1cccnc1)C(c1ccccc1)c1ccccc1,test_scaffolds
O=C(NCCc1cccnc1)c1cc(Br)ccc1Cl,test_scaffolds
O=C(NCCc1cccnc1)c1ccc(F)cc1F,test_scaffolds
COc1ccc(C(=O)NCCc2cccnc2)cc1OC,test_scaffolds
O=C(NCCc1cccnc1)c1cccc2cccnc12,test_scaffolds
COc1ccc(C(=O)NCCc2cccnc2)cc1F,test_scaffolds
COCc1cccc(C(=O)NCCc2cccnc2)c1,test_scaffolds
O=C(CCc1nc2ccccc2[nH]1)NCCc1cccnc1,test_scaffolds
COc1ccc(C(=O)NCCc2cccnc2)cc1Br,test_scaffolds
O=C(COCc1nc2ccccc2s1)NCCc1cccnc1,test_scaffolds
CC(C)(C)OC(=O)Nc1ccc(C(=O)NCCc2cccnc2)cc1,test_scaffolds
O=C(NCCc1cccnc1)c1cnn(-c2ccccc2)c1,test_scaffolds
COc1cc(C(=O)NCCc2cccnc2)ccc1C,test_scaffolds
COc1ccc(S(N)(=O)=O)cc1C(=O)NCCc1cccnc1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NCCc2cccnc2)ccc1OC,test_scaffolds
O=C(NCCc1cccnc1)c1n[nH]c2ccccc12,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NCCc2cccnc2)cc1,test_scaffolds
O=C(CCc1nc2ccccc2s1)NCCC1CCCO1,test_scaffolds
O=C(NCCC1CCCO1)C1CCN(c2nc3ccccc3o2)CC1,test_scaffolds
O=C(Nc1ccc(N2CCOCC2)cn1)c1cc2c(F)cccc2[nH]1,test_scaffolds
CC(NC(=O)C1CC1(Cl)Cl)c1ccc(F)cc1F,test_scaffolds
O=C(C1CCC1)N1CCN(Cc2nc(-c3ccsc3)no2)CC1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cccc(C#Cc2ccccn2)c1,test_scaffolds
O=C(Nc1ccccc1N1CCCC1=O)c1cc2c(F)cccc2[nH]1,test_scaffolds
CS(=O)(=O)N1CCCCC1C(=O)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
CS(=O)(=O)N1CCCCC1C(=O)NC1CCOc2ccccc21,test_scaffolds
COc1ccccc1CC(=O)Nc1ccc(-n2ccnc2)cc1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)Nc1ccc(-n2ccnc2)cc1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc(-n3ccnc3)cc2)c(OC)c1,test_scaffolds
COc1cc(CC(=O)Nc2ccc(-n3ccnc3)cc2)ccc1C,test_scaffolds
Cc1cc(C(=O)Nc2ccc(-n3ccnc3)cc2)c2c(C)noc2n1,test_scaffolds
CCN(CCC(=O)Nc1ccc(C(N)=O)cc1)C(=O)c1cnccn1,test_scaffolds
CCC1CN(C(=O)c2ccc(N3CCCC3=O)cc2)CCO1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCOC(c2ccccc2)C1,test_scaffolds
O=C1CCc2cc(C(=O)N3CCOC(c4ccccc4)C3)ccc2N1,test_scaffolds
C#Cc1cccc(NCc2nc(-c3cccs3)no2)c1,test_scaffolds
CN(C)C(=O)c1cccc(NCc2nc(-c3cccs3)no2)c1,test_scaffolds
COc1ccccc1CCNC(=O)CC1Oc2ccccc2NC1=O,test_scaffolds
CC(=O)N1CCN(C(C)c2nc3ccccc3s2)CC1,test_scaffolds
CC(c1nc2ccccc2s1)N1CCN(C(=O)C2CCC2)CC1,test_scaffolds
CC(NC(=O)COc1ccccc1)C(=O)Nc1ccc(CC#N)cc1,test_scaffolds
O=C(CCc1cccnc1)NCCOc1ccc(Cl)cc1,test_scaffolds
CCCn1nc(C(=O)N(Cc2ccc(OC)cc2)C2CC2)ccc1=O,test_scaffolds
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCC(C)C)o1,test_scaffolds
COc1ccc(-c2nc(COC(=O)c3cccs3)no2)cc1,test_scaffolds
CCOc1ncccc1C(=O)OCc1noc(-c2ccco2)n1,test_scaffolds
CC(C)(C)c1noc(COC(=O)c2n[nH]c3ccccc23)n1,test_scaffolds
CCN(C(C)=O)c1nc(CSc2nc(C)cc(C)c2C#N)cs1,test_scaffolds
COc1ccc(OC)c(C(C)NC(=O)C2CC2C)c1,test_scaffolds
CC(=O)c1ccc(OCC(=O)Nc2ccnn2C2CCCC2)cc1,test_scaffolds
COC(=O)c1ccc(OCC(=O)Nc2ccnn2C2CCCC2)cc1,test_scaffolds
Cc1ccc(C(=O)NCc2ccccc2CN2CCOCC2)c(O)c1,test_scaffolds
O=C(CC1CCCCC1)NCc1ccccc1CN1CCOCC1,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)c1ccccc1O,test_scaffolds
N#Cc1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)NCc2ccccc2CN2CCOCC2)c1,test_scaffolds
Cc1nnc(SC(C)C(=O)NC(C)c2cc3ccccc3o2)s1,test_scaffolds
CC(Sc1nncs1)C(=O)N1CCc2sccc2C1,test_scaffolds
O=C(CSc1nncs1)NCC1(c2ccccc2)CCCC1,test_scaffolds
O=C(CSc1nncs1)NCCc1ccc(-n2cccn2)cc1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NCCSc1ccccc1,test_scaffolds
CN(Cc1ccsc1)C(=O)Cc1cn2ccsc2n1,test_scaffolds
Cc1csc(SC(C)C(=O)NCCc2ccccc2C)n1,test_scaffolds
Cc1csc(SC(C)C(=O)NCCc2c[nH]c3ccccc23)n1,test_scaffolds
Cc1csc(SC(C)C(=O)N2CCC(C(N)=O)CC2)n1,test_scaffolds
COc1cc(CNC(=O)Cc2ccccc2)cc(OC)c1OC,test_scaffolds
N#Cc1ccccc1OCC(=O)Nc1ccnn1C1CCCC1,test_scaffolds
CCN1CCN(C(=O)C(C)Sc2nnc(-c3ccco3)n2C)CC1,test_scaffolds
Cc1ccccc1NC(=O)C(C)OC(=O)Cc1ccsc1,test_scaffolds
COc1ccccc1C(C)NC(=O)C1CC1(Cl)Cl,test_scaffolds
CN(C)C(CNS(=O)(=O)c1cccs1)c1cccs1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(c2cccs2)N(C)C)s1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)nnn3CC)C1,test_scaffolds
CCc1cc(C(=O)NCCc2ccccn2)sc1C,test_scaffolds
CCc1cc(C(=O)NCC2COc3ccccc3O2)sc1C,test_scaffolds
O=C(CN1CCCCCC1=O)Nc1cccc2ncccc12,test_scaffolds
COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)c2ccccc2)cc1,test_scaffolds
C=CCN1C(=O)c2ccccc2NC1c1sccc1C,test_scaffolds
CCCN1C(=O)c2ccccc2NC1c1sccc1C,test_scaffolds
O=C(c1ccc2c(c1)-c1ccccc1C2)N1CCC(O)CC1,test_scaffolds
C=CCn1c(N2CCCCC2C)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
N#Cc1cccnc1N1CCCC1c1ccc2c(c1)OCCCO2,test_scaffolds
O=C(c1ccccc1)N1CCN(C(=O)c2ccc3c(c2)CCC3)CC1,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2Cl)CCO1,test_scaffolds
CC(C(=O)Nc1ccnn1C(C)C)N1CCCc2ccccc21,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)C(C)N1CCOCC1,test_scaffolds
CC(=O)Nc1nc(CC(=O)NCC2CCCCC2)cs1,test_scaffolds
CN(C)C(CNC(=O)c1ccccc1F)c1cccs1,test_scaffolds
O=S(=O)(NCCC1=CCCCC1)c1ccc2c(c1)OCCCO2,test_scaffolds
COc1cccc(NC(=O)Cc2ccc3c(c2)CCO3)c1,test_scaffolds
COc1ccccc1NC(=O)Cc1ccc2c(c1)CCO2,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)CN2CCOCC2)c1,test_scaffolds
CC(NC(=O)Cc1ccccc1)c1ccccc1F,test_scaffolds
CC(C)c1ccc(NC(=O)C(C)N2CCOCC2)cc1,test_scaffolds
Cc1ccc(NC(=O)CN2CCOCC2)cc1S(=O)(=O)N(C)C,test_scaffolds
COc1ccc(C(C)=O)cc1CN1CCc2ccccc2C1,test_scaffolds
CC(=O)NC(C(=O)Nc1nc(-c2ccc(F)cc2)cs1)C(C)C,test_scaffolds
Cn1ccsc1=NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1,test_scaffolds
COC(=O)CNC(=O)C(C)Sc1nc(-c2ccccc2)cs1,test_scaffolds
O=C(CCc1ccccc1)N1CCOC(c2ccccc2)C1,test_scaffolds
N#Cc1ccccc1-c1ccccc1C(=O)N1CCC1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CNC(=O)CN1CCOCC1,test_scaffolds
CC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)N1CCOCC1,test_scaffolds
O=C(c1ccc2[nH]cnc2c1)N1CC=C(c2ccccc2)CC1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2S(C)(=O)=O)CCO1,test_scaffolds
O=C(c1ccc2ccccc2n1)N1CCN(CC(O)=NC2CC2)CC1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc(N3CCCCC3)nc2)cc1F,test_scaffolds
O=C(Nc1ccc(N2CCCC2)nc1)c1ccc2ccccc2n1,test_scaffolds
Cc1cccc(C)c1NC(=O)C(C)N1CCOCC1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN1CCOC(C)C1,test_scaffolds
CC1CN(CC(=O)NCC(=O)Nc2ccc(F)cc2)CCO1,test_scaffolds
Cc1cccc(C)c1NC(=O)C1CCN(c2nc3ccccc3o2)CC1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(Br)cc2)CCO1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)CN2CCOC(C)C2)cc1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(C(C)(C)C)cc2)CCO1,test_scaffolds
CC1CN(CC(=O)Nc2c(Cl)cccc2Cl)CCO1,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2Br)CCO1,test_scaffolds
Cc1ccc(Cl)c(NC(=O)CN2CCOC(C)C2)c1Cl,test_scaffolds
CC1CN(Cc2nc3ccccc3c(=O)n2CC#N)CCO1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)CN1CCOC(C)C1,test_scaffolds
CC1CN(Cc2nc(-c3ccc(Cl)cc3)no2)CCO1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN(C)C(=O)CN1CCOC(C)C1,test_scaffolds
Cc1cc(NC(=O)CN2CCOC(C)C2)ccc1Br,test_scaffolds
Cn1ccnc1C(NC(=O)CCc1ccsc1)c1cccc(F)c1,test_scaffolds
CCCC(C(=O)Nc1cccc(-n2cnnn2)c1)c1ccccc1,test_scaffolds
CC(=O)NC(C(=O)Nc1nc(-c2ccc(C)cc2C)cs1)C(C)C,test_scaffolds
Cc1cc(C(=O)Nc2nnc(CC(C)C)s2)sc1C,test_scaffolds
CCc1nnc(NC(=O)c2cc(C)c(C)s2)s1,test_scaffolds
CCc1cc(C(=O)Nc2nnc(C3CC3)s2)sc1C,test_scaffolds
Cc1ccc2nc(NC(=O)CCc3ccco3)sc2c1,test_scaffolds
Cn1nc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1=O,test_scaffolds
Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc(N(C)C)nc1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1,test_scaffolds
CC1CN(CC(=O)Nc2cc(Cl)ccc2F)CCO1,test_scaffolds
CCc1ccc(CN(C)Cc2nc(N)nc(N)n2)cc1,test_scaffolds
CC(C)c1ccc(CN(C)Cc2nc(N)nc(N)n2)cc1,test_scaffolds
CN(Cc1ccc(C(C)(C)C)cc1)Cc1nc(N)nc(N)n1,test_scaffolds
CC(C(=O)Nc1ccc(F)c(Cl)c1)N1CCOCC1,test_scaffolds
NC(=O)C(c1ccc(F)cc1)N1CCCCCC1,test_scaffolds
NC(=O)C(c1ccc(F)cc1)N1CCc2ccccc2C1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)CCO1,test_scaffolds
O=C(Nc1ccc(N2CCOCC2)nc1)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
CC1CN(C(C)C(=O)Nc2cc(F)ccc2F)CCO1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)c3ccc4c(c3)OCO4)cc12,test_scaffolds
O=S(=O)(c1ccc(N2CCCCC2)nc1)N1CCOCC1,test_scaffolds
Cc1ccccc1CNC(=O)c1cc(Br)c[nH]1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)C3(c4ccccc4)CCC3)cc12,test_scaffolds
O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccccn1,test_scaffolds
CC(NC(=O)Cn1cnc2ccccc21)c1cccs1,test_scaffolds
O=C(COc1ccc2c(c1)OCO2)NCc1ccccc1F,test_scaffolds
C=CCN1C(=O)c2ccccc2NC1c1cccs1,test_scaffolds
COC(=O)c1cccc(OCC(=O)NC(C)c2cccs2)c1,test_scaffolds
COc1ccc(C(N)=O)c(OCC(=O)NC(C)c2cccs2)c1,test_scaffolds
O=C(CCOc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCOc1ccc(NC(=O)C(C)C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
COc1cc(C#N)cc(Cl)c1OC(=O)c1ccc(NC(C)=O)cc1,test_scaffolds
Cc1ccc2c(CC(=O)NCCc3ccccn3)coc2c1C,test_scaffolds
CN(C(=O)CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1cc(Br)c[nH]1,test_scaffolds
Cc1cccc(NC(=O)CN2CCOC(C)C2)c1C,test_scaffolds
CC1CN(CC(=O)Nc2ccc(F)c(F)c2)CCO1,test_scaffolds
CC(C(=O)Nc1ccc(C(N)=O)cc1)N1CCOCC1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)CN2CCOC(C)C2)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)Nc2cccnc2)cc1,test_scaffolds
CC(Sc1nnc(C(F)(F)F)n1C)c1nc(C(C)(C)C)no1,test_scaffolds
CC(C)(C)c1noc(Cn2cnc3ccc(Cl)cc3c2=O)n1,test_scaffolds
Cn1nnnc1SCc1ncc(-c2cccc(Cl)c2)o1,test_scaffolds
CC1CCN(C(=O)C(C)Oc2ccccc2C#N)CC1,test_scaffolds
CCc1cc2c(=O)n(Cc3nc(C(C)(C)C)no3)cnc2s1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)C(C)Oc2ccc(F)cc2F)c1C,test_scaffolds
CC(C)(C)c1noc(Cn2cnc3cc(F)ccc3c2=O)n1,test_scaffolds
O=C(Cn1ccccc1=O)NCCc1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(NCc1ccccn1)c1ccc(-n2ccnc2)cc1,test_scaffolds
Cc1nn(CCC#N)c(C)c1CCC(=O)NC(C)c1cccnc1,test_scaffolds
CN(Cc1ccccc1)S(=O)(=O)N1CCc2ccccc2C1,test_scaffolds
CS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
COc1ccc(CN(C)S(=O)(=O)N2CCc3ccccc3C2)cc1,test_scaffolds
CN(Cc1ccsc1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C,test_scaffolds
NS(=O)(=O)c1ccc(CCNc2nccc(C(F)(F)F)n2)cc1,test_scaffolds
Oc1ccccc1N1CCN(c2nccc(C(F)(F)F)n2)CC1,test_scaffolds
Cc1cc(C)nc(N2CCN(c3ccccc3O)CC2)n1,test_scaffolds
NC(=O)c1cccnc1NCCc1c[nH]c2ccccc12,test_scaffolds
CCOC(=O)c1ccc(NCCc2c[nH]c3ccccc23)nc1,test_scaffolds
CC(=O)c1ccc(N2CCN(c3nc(C)cc(C)n3)CC2)cc1,test_scaffolds
CCOC(=O)c1ccc(Oc2ccc(-c3nnco3)cc2)nc1,test_scaffolds
COc1ccc(CN(C)c2nc(C)cc(C)n2)cc1OC,test_scaffolds
NC(=O)c1cccnc1N1CCN(CCOc2ccccc2)CC1,test_scaffolds
NC(=O)c1cccnc1N1CCN(Cc2cccc3ccccc23)CC1,test_scaffolds
Cc1nnc(NCCc2nnc3ccccn23)c(C#N)c1C,test_scaffolds
CC(=O)c1ccc(N2CCN(c3nc(C)cc(C)n3)CC2)c(F)c1,test_scaffolds
Cc1nnc(N2CCCC(c3nnc4ccccn34)C2)c(C#N)c1C,test_scaffolds
FC(F)(F)c1ccnc(N2CCCC2c2cccnc2)n1,test_scaffolds
Cc1nnc(NCC(C)(C)N2CC(C)OC(C)C2)c(C#N)c1C,test_scaffolds
Cc1nnc(N2CCC(C(O)c3ccccc3)CC2)c(C#N)c1C,test_scaffolds
Cc1nnc(NCC(C(C)C)N2CCOCC2)c(C#N)c1C,test_scaffolds
COc1cc(CNc2nnc(C)c(C)c2C#N)ccn1,test_scaffolds
CCOC(=O)c1ccc(NCc2ccnc(OC)c2)nc1,test_scaffolds
Cc1nnc(NCC(CC(C)C)N2CCOCC2)c(C#N)c1C,test_scaffolds
CC1CN(CC(=O)Nc2c(F)cccc2F)CCO1,test_scaffolds
COc1cc2c(cc1OC)CN(Cc1nc3ccccc3s1)CC2,test_scaffolds
Cc1ccc2nc(C)cc(C(=O)OC(C)C(=O)NCC(C)C)c2c1,test_scaffolds
O=C1CN(Cc2nc(-c3cccs3)no2)CCN1,test_scaffolds
Cc1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(C)s1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)s1,test_scaffolds
COc1cc(CNC(=O)C2CC2C)ccc1OC(F)F,test_scaffolds
O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1ccc[nH]c1=O,test_scaffolds
Cc1n[nH]c(=O)c2c(NC(=O)CN3CCOC(C)C3)oc(C)c12,test_scaffolds
Cc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1,test_scaffolds
COc1ccc(C)cc1CN1CCN(C(=O)c2ccc[nH]c2=O)CC1,test_scaffolds
COc1ccc(C)cc1CN(C)C(=O)c1cc(Cl)cn1C,test_scaffolds
COc1ccc(C)cc1C(C)NC(=O)CCCn1c(C)csc1=O,test_scaffolds
Cc1nnc(COC(=O)c2ccccc2C(=O)c2cccs2)o1,test_scaffolds
CCc1noc(C)c1C(=O)OCC(=O)NC(C)c1ccccc1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCCOc2ccc(Cl)cc2)c1C,test_scaffolds
CC(=O)Nc1ccc(CC(=O)N(C)Cc2ccc(C)cc2)cc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NC(C)c2cccc(F)c2)cc1,test_scaffolds
CC1CN(CC(=O)NC(C)c2ccc3ccccc3c2)CCO1,test_scaffolds
COc1ccccc1COCC(O)Cn1cnc2cc(C)c(C)cc21,test_scaffolds
COc1ccc(C(=O)Nc2nnc(CC(C)C)s2)c(F)c1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(OC)cc2F)s1,test_scaffolds
CCN(C(=O)C1CC(=O)N(c2ccc(C)cc2)C1)c1ccc(F)cc1,test_scaffolds
O=c1c2oc3ccccc3c2ncn1CC1CC1(Cl)Cl,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)Cc1ccc(NC(C)=O)cc1,test_scaffolds
CSc1cccc(NC(=O)CN2CCOC(C)C2)c1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(Cl)cc2)CCO1,test_scaffolds
CC1CN(C(C)C(=O)c2c[nH]c3ccccc23)CCO1,test_scaffolds
CC(=O)c1ccc(NC(=O)C(C)N2CCOC(C)C2)cc1,test_scaffolds
O=C(Nc1ccc(N2CCCC2)nc1)c1ccc(-n2cccc2)cc1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2ccc(C#N)cc2F)CC1,test_scaffolds
O=C(c1ccccc1F)N1CCN(Cc2ccc3c(c2)CCO3)CC1,test_scaffolds
Cc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c1,test_scaffolds
Cc1nn(-c2ccccc2)c(Cn2nnc3ccccc3c2=O)c1C#N,test_scaffolds
COc1ccc(C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)cn1,test_scaffolds
Cc1cc(C)c(SCC(=O)NC2CCOc3ccccc32)c(C)c1,test_scaffolds
CC1CN(CC(=O)Nc2ccnn2C2CCCC2)CCO1,test_scaffolds
CC1CN(C(C)C(=O)Nc2cccc(Cl)c2)CCO1,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCOC(C)C2)cc1F,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)Nc3ccccc3O)c(C)n2n1,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc[nH]c1=O,test_scaffolds
CCc1cc(C(=O)Nc2cc(C)on2)sc1C,test_scaffolds
Cc1cc(NC(=O)c2oc3ccc(Cl)cc3c2C)no1,test_scaffolds
Cc1cc(NC(=O)c2cccc(N3CCCC3=O)c2)no1,test_scaffolds
Cc1cc(NC(=O)CCC(=O)c2cc(C)sc2C)no1,test_scaffolds
CCS(=O)(=O)c1ccc(O)c(NC(=O)C2CCCCC2)c1,test_scaffolds
Cc1csc(=O)n1CCC(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
CNC(=O)CSc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1cccnc1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)CN2CCOCC2)cc1,test_scaffolds
CN(CC(=O)Nc1ccccc1Cl)C(=O)CN1CCOCC1,test_scaffolds
CC(NC(=O)CN1CCOCC1)c1ccc2ccccc2c1,test_scaffolds
Cn1ncc2c(=O)n(CC(=O)NC3CCOc4ccccc43)cnc21,test_scaffolds
CCNC(=O)C(C)OC(=O)c1c(C)oc2ncn(C)c(=O)c12,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)c1ccccc1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)CCO1,test_scaffolds
O=C(C1CC1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1,test_scaffolds
O=C(C1CCC1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1,test_scaffolds
CC1CC1C(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1,test_scaffolds
CC(NC(=O)CCN1C(=O)COc2ccccc21)c1cccc(F)c1,test_scaffolds
Cn1c(CNC(=O)Cc2ccccc2Cl)nc2ccccc21,test_scaffolds
O=C(NCCC(=O)N1CCCC(C(F)(F)F)C1)c1ccco1,test_scaffolds
O=C(c1cncn1-c1ccc(F)cc1)N1CCCC(C(F)(F)F)C1,test_scaffolds
O=C(c1ccc2c(c1)OCCCO2)N1CCCC(C(F)(F)F)C1,test_scaffolds
Cc1ccc(OCCN(C)C(=O)c2ccc3[nH]cnc3c2)cc1,test_scaffolds
CN(CCOc1ccccc1Cl)C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
CN(CCOc1ccc(F)cc1)C(=O)c1cnc2ccccc2n1,test_scaffolds
Cc1cc(C)cc(OCCN(C)C(=O)c2ccc3[nH]cnc3c2)c1,test_scaffolds
CN(CCOc1cccc(Cl)c1)C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
CN(CCOc1cccc(Cl)c1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccc(O)c(Cl)c1,test_scaffolds
Cc1noc(C)c1C(=O)N(C)Cc1ccccc1N1CCOCC1,test_scaffolds
N#Cc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c1,test_scaffolds
Cc1nn(C)c2ncc(C(=O)OCc3nc4ccccc4o3)cc12,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2cnc3c(c2)c(C)nn3C)no1,test_scaffolds
Cc1cc(COC(=O)c2cnc3c(c2)c(C)nn3C)on1,test_scaffolds
FC(F)(F)c1nnc2ccc(NCC3CC3)nn12,test_scaffolds
CCc1cc2c(N(C)Cc3ccncc3)ncnc2s1,test_scaffolds
Cc1nc(NCCN2CCOCC2)c2c3c(sc2n1)CCC3,test_scaffolds
Cc1[nH]ncc1CCCNc1ccc(C(F)(F)F)cn1,test_scaffolds
Cc1sc2ncnc(NCCNC(=O)c3ccccc3)c2c1C,test_scaffolds
O=C(OCC(=O)N1CCCC1)c1ccc(Cn2ccccc2=O)o1,test_scaffolds
O=C(c1ccoc1)N1CCC(Nc2ncnc3sccc23)CC1,test_scaffolds
N#Cc1cccnc1NC1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cc1cc(NC2CCN(C(=O)c3ccoc3)CC2)n2ncnc2n1,test_scaffolds
Cc1cc(C)c(C#N)c(NC2CCN(C(=O)c3ccoc3)CC2)n1,test_scaffolds
N#Cc1ccc(NC2CCN(C(=O)c3ccoc3)CC2)nc1,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)c1ccc(F)cc1,test_scaffolds
Cc1cccc(OC(C)C(=O)NC2CCSc3ccc(F)cc32)c1,test_scaffolds
O=C(NC1CCSc2ccc(F)cc21)c1cccnc1,test_scaffolds
Cc1cc2ncn(CC(O)COCc3ccccc3F)c2cc1C,test_scaffolds
COc1ccnc(NCc2cccc(NC(=O)C(C)C)c2)n1,test_scaffolds
Cc1ccc(C)c(NCC(=O)NCc2ccco2)c1,test_scaffolds
CC(NC(=O)c1cc(Cl)c[nH]1)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
O=C(CNc1cccc(Br)c1)NCc1ccco1,test_scaffolds
Cc1ccc(NCC(=O)NCc2ccco2)c(C)c1,test_scaffolds
O=C(CNc1ccccc1Cl)NCc1ccco1,test_scaffolds
CN(C)C(=O)C(c1ccccc1)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
O=C(CNc1ccc(Cl)c(Cl)c1)NCc1ccco1,test_scaffolds
CN(CCOc1ccccc1F)C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
O=C(CNc1cccc(Cl)c1)NCc1ccco1,test_scaffolds
CN(CCOc1ccccc1F)C(=O)c1cnc2ccccc2n1,test_scaffolds
COc1ccc(Nc2cc(C)nc3ncnn23)cc1NC(C)=O,test_scaffolds
O=C(CNc1ccc(Cl)cc1)NCc1ccco1,test_scaffolds
O=C(CNc1cccc(C(F)(F)F)c1)NCc1ccco1,test_scaffolds
COC(=O)c1ccc(NCC(=O)NCc2ccco2)cc1,test_scaffolds
Cc1c(Cl)cccc1NCC(=O)NCc1ccco1,test_scaffolds
O=C(CNc1ccc(Cl)cc1Cl)NCc1ccco1,test_scaffolds
O=C(CNc1cc(Cl)cc(Cl)c1)NCc1ccco1,test_scaffolds
Cc1ccc(NCC(=O)NCc2ccco2)c(Cl)c1,test_scaffolds
CC(C)c1ccc(Sc2c(C#N)c(=O)n(C)c(=O)n2C)cc1,test_scaffolds
CC(=O)c1cccc(NCC(=O)NCc2ccco2)c1,test_scaffolds
Cc1cc(NCC(=O)NCc2ccco2)ccc1Br,test_scaffolds
O=C(CNc1ccc(F)cc1Cl)NCc1ccco1,test_scaffolds
O=C(CNc1ccc(F)c(Cl)c1)NCc1ccco1,test_scaffolds
O=C(CNc1ccc(C(F)(F)F)cc1)NCc1ccco1,test_scaffolds
COc1ccc(C)cc1NCC(=O)NCc1ccco1,test_scaffolds
Cc1ccc(NCC(=O)NCc2ccco2)cc1F,test_scaffolds
Cc1ccc(NCC(=O)NCc2ccco2)c(F)c1,test_scaffolds
O=C(Nc1nc(-c2ccccn2)cs1)C1Cc2ccccc2O1,test_scaffolds
N#Cc1cccc(NCC(=O)NCc2ccco2)c1,test_scaffolds
CCOc1ccccc1NCC(=O)NCc1ccco1,test_scaffolds
COc1cc(Cl)c(C)cc1NCC(=O)NCc1ccco1,test_scaffolds
Cc1ccc(Cl)cc1NCC(=O)NCc1ccco1,test_scaffolds
CC(=O)c1ccccc1NCC(=O)NCc1ccco1,test_scaffolds
COC(=O)c1ccc(C)c(NCC(=O)NCc2ccco2)c1,test_scaffolds
Cc1ccccc1OCCN(C)C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
CCc1ccccc1NCC(=O)NCc1ccco1,test_scaffolds
Cc1cc(F)ccc1NCC(=O)NCc1ccco1,test_scaffolds
Cc1cc(Cl)ccc1NCC(=O)NCc1ccco1,test_scaffolds
CN(C)C(=O)c1ccc(NCC(=O)NCc2ccco2)cc1,test_scaffolds
O=C(CNc1ccccc1N1CCCC1=O)NCc1ccco1,test_scaffolds
Cc1cc(C(=O)OC(C)C(=O)NCCc2ccccc2)c(C)o1,test_scaffolds
O=S(=O)(NCc1ccc2c(c1)OCO2)N1CCc2ccccc2C1,test_scaffolds
O=C(CNc1ccccc1Br)NCc1ccco1,test_scaffolds
CC(C)c1ccccc1NCC(=O)NCc1ccco1,test_scaffolds
O=C(CNc1cccc(Cl)c1F)NCc1ccco1,test_scaffolds
NC(=O)c1ccccc1NCC(=O)NCc1ccco1,test_scaffolds
Cc1noc(C)c1C(=O)N(C)Cc1cnn(Cc2ccccc2)c1,test_scaffolds
Cc1nc(CC(=O)N(C)Cc2cnn(Cc3ccccc3)c2)cs1,test_scaffolds
O=C(CNc1ccccc1OC(F)(F)F)NCc1ccco1,test_scaffolds
CC(=O)Nc1ccccc1OCc1coc(-c2ccc(F)cc2)n1,test_scaffolds
CC(c1cccs1)N(C)C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
CC(c1cccs1)N(C)C(=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
Cc1noc(C)c1COC(=O)CCc1c(C)nc2ncnn2c1C,test_scaffolds
Cc1cccc(OCCCNC(=O)c2ccoc2C)c1,test_scaffolds
CCN(CC)S(=O)(=O)N1CCN(Cc2ccccc2C#N)CC1,test_scaffolds
CCN(CC)S(=O)(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
CCN(CC)S(=O)(=O)N1CCN(Cc2cccc(C#N)c2)CC1,test_scaffolds
O=C(Nc1ccccc1Br)c1cccnc1-n1cncn1,test_scaffolds
CC(C)C(C)NC(=O)CN1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
CC(=O)Nc1ccc(OCc2coc(-c3ccc(F)cc3)n2)cc1,test_scaffolds
CC(C(=O)NC(C)(C)C)N1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
O=C(N1CCOCC1)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
CCCc1cc(=O)[nH]c(N2CCN(CCO)CC2)n1,test_scaffolds
CC(C)c1cc(=O)[nH]c(N2CCN(CCO)CC2)n1,test_scaffolds
O=c1[nH]c(N2CCN(CCO)CC2)nc2c1CCC2,test_scaffolds
Cc1nc(N2CCN(CCO)CC2)[nH]c(=O)c1C,test_scaffolds
Cc1nc(N2CCN(CCO)CC2)[nH]c(=O)c1CCC(C)C,test_scaffolds
CCCCCc1c(C)nc(N2CCN(CCO)CC2)[nH]c1=O,test_scaffolds
Cc1cc(NC(=O)CNc2ccc(N3CCCC3=O)cc2)on1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1cccnc1-n1cncn1,test_scaffolds
N#Cc1ccc(OC(=O)Cn2cccc(C(F)(F)F)c2=O)cc1,test_scaffolds
Cc1ccc(C(=O)C(C)OC(=O)Cc2c(C)noc2C)cc1,test_scaffolds
Cc1ccc(C(=O)C(C)OC(=O)Cc2c(C)noc2C)cc1C,test_scaffolds
CC(Sc1nncn1C(C)C)C(=O)NCCc1ccccc1,test_scaffolds
Cc1cccc(-n2nnnc2SC2CCCCC2=O)c1C,test_scaffolds
O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCC1,test_scaffolds
Nc1nc(SCc2coc(-c3ccccc3)n2)n[nH]1,test_scaffolds
CCOc1ncccc1C(=O)N(C)Cc1cc(C(=O)OC)c(C)o1,test_scaffolds
CCc1noc(C)c1C(=O)OCc1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
O=C(CS(=O)(=O)c1ccc(Cl)cc1)NCc1ccccn1,test_scaffolds
Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCCC2)n1,test_scaffolds
Cc1ccc(CNC(=O)C(NC(=O)c2ccco2)C(C)C)cc1F,test_scaffolds
CC(=O)N1CCN(Cc2c(-c3ccccc3)nc3sccn23)CC1,test_scaffolds
O=C(Cn1c(=O)cnc2ccccc21)NCCCOC1CCCCC1,test_scaffolds
O=C(c1ccccc1)N1CCN(Cc2ccc3c(c2)CCO3)CC1,test_scaffolds
COc1ccc(C2N=C(N)Nc3nc(=O)c4ccccc4n32)cc1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccc(C(N)=O)cc1,test_scaffolds
COc1ccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)cc1,test_scaffolds
O=C(CCNC(=O)c1cccs1)OCc1ccccc1Cl,test_scaffolds
COc1ccc(C(=O)N2CCC(c3nnc4ccccn34)CC2)cc1,test_scaffolds
Cc1ccccc1C(=O)N1CCC(c2nnc3ccccn23)CC1,test_scaffolds
Cc1ccc(C)c(C(=O)N2CCC(c3nnc4ccccn34)CC2)c1,test_scaffolds
O=C(c1ccc(F)c(F)c1)N1CCC(c2nnc3ccccn23)CC1,test_scaffolds
CN(CCCc1n[nH]c(N)c1C#N)c1ncnc2ccccc12,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(C(=O)NCc2ccccc2F)C1,test_scaffolds
O=C(NCCc1cccs1)c1ccc(N2CCCCC2=O)cc1,test_scaffolds
CC(NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)c1ccccc1,test_scaffolds
COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1,test_scaffolds
COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cccc(C#N)c1,test_scaffolds
COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(C#N)cc1,test_scaffolds
COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1C#N,test_scaffolds
COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1c(C)noc1C,test_scaffolds
CCC1CCCCN1C(=O)c1nc2nccc(C)n2n1,test_scaffolds
O=c1c2ccccc2nnn1Cc1ccc(OC(F)(F)F)cc1,test_scaffolds
Cc1sc(NC(=O)c2cn(Cc3ccccc3)nn2)c(C#N)c1C,test_scaffolds
Cc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCC(C(N)=O)CC3)c12,test_scaffolds
O=C(NCCn1ccnc1)Nc1cccc(Cl)c1,test_scaffolds
COc1ccccc1NC(=O)NCCn1ccnc1,test_scaffolds
CC(=O)Nc1cc(NCc2nc(-c3cccs3)no2)ccc1F,test_scaffolds
Cc1cc(C)n2nc(SCc3nc(C)c4ccccc4n3)nc2n1,test_scaffolds
O=C(Nc1ccc(F)cc1Cl)c1cccnc1-n1cncn1,test_scaffolds
COc1ccccc1C(=O)NCc1ccccc1CN1CCOCC1,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)c1ccc(F)cc1F,test_scaffolds
Cc1ccccc1C(=O)NCc1ccccc1CN1CCOCC1,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)c1cc(F)ccc1F,test_scaffolds
O=C(Cn1cnc2cc(F)c(F)cc21)NCc1ccco1,test_scaffolds
O=C(c1cccnc1)N1CCCCC1c1nc2ccccc2s1,test_scaffolds
COc1ccc(F)cc1CN1CCN(C(=O)c2ccc(C)o2)CC1,test_scaffolds
Cc1ccc(CCCNC(=O)c2ccc(CNC(N)=O)cc2)c(C)c1,test_scaffolds
COc1ccc(F)cc1CN1CCN(C(=O)c2cc(C)no2)CC1,test_scaffolds
COc1ccc(CN(C)C(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
COC(=O)CCSc1nnc(NC2CC2)s1,test_scaffolds
O=C(OCc1cccc(F)c1F)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
Cc1cc(COC(=O)Cc2csc(-c3cccs3)n2)on1,test_scaffolds
CC(NC(=O)Cn1cnc2cc(F)c(F)cc21)c1cccs1,test_scaffolds
O=C(Cn1cnc2cc(F)c(F)cc21)NC(c1ccccc1)C1CC1,test_scaffolds
CC(NC(=O)Cn1cnc2cc(F)c(F)cc21)c1ccco1,test_scaffolds
O=C(Nc1cccnc1)C1(c2ccccc2)CCC1,test_scaffolds
O=C(Nc1cccnc1)C1(c2cccc(F)c2)CCC1,test_scaffolds
COc1ccc(-n2cnnc2SCC(=O)Nc2cccnc2)cc1,test_scaffolds
O=C(Cn1cccc(C(F)(F)F)c1=O)Nc1cccnc1,test_scaffolds
COc1ccc(NC(=O)Cn2cccc(C(F)(F)F)c2=O)cn1,test_scaffolds
O=S(=O)(NCC1CC1)c1ccc(Cl)c(Cl)c1,test_scaffolds
O=S(=O)(NCC1CC1)c1ccccc1OC(F)(F)F,test_scaffolds
O=S(=O)(NCC1CC1)c1cccc(OC(F)(F)F)c1,test_scaffolds
CCCC(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
COC(=O)Cc1ccc(NC(=O)c2cnn3c(C)cc(C)nc23)cc1,test_scaffolds
N#CC1(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)CCCC1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)Nc1cccc2cn[nH]c12,test_scaffolds
CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1cccc2cn[nH]c12,test_scaffolds
CCCS(=O)(=O)N1CCCC1C(=O)Nc1cccc2cn[nH]c12,test_scaffolds
O=C(Nc1ccc(NC(=O)c2ccc3c(c2)CCO3)cc1)NC1CC1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3ccccc3OC(F)F)c2n1,test_scaffolds
O=C(NCc1nnc2n1CCC2)c1ccc2c(c1)CCO2,test_scaffolds
O=C(CCn1cccn1)Nc1ccc(NC(=O)Nc2ccccc2)cc1,test_scaffolds
COC(=O)CC(NC(=O)c1cc2c(s1)CCC2)c1cccs1,test_scaffolds
CCCCn1c(SCc2cc(=O)oc3cc(C)ccc23)n[nH]c1=O,test_scaffolds
C=C(C)CN(CC)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
Cn1cc(C(=O)N(Cc2ccco2)Cc2cccs2)cn1,test_scaffolds
CCS(=O)(=O)N1CCC(NC(=O)C2(C#N)CCCC2)CC1,test_scaffolds
Cc1nc(C(=O)N(Cc2ccco2)Cc2cccs2)ccc1C#N,test_scaffolds
Cc1ccc(S(=O)(=O)CCC(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
Cn1ccsc1=NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)c1cc(-c2ccco2)nc2ccccc12,test_scaffolds
CCSc1nnc(SCc2csc(NC(C)=O)n2)s1,test_scaffolds
Cn1ccc(NC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)n1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)Cc1coc2cc3c(cc12)CCC3,test_scaffolds
O=C(c1ccoc1)N(CC1CCCO1)c1nc2ccccc2s1,test_scaffolds
O=C(NCc1nc2ccccc2s1)c1cc2c(s1)CCC2,test_scaffolds
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccn(C)n1,test_scaffolds
Cn1ccc(NC(=O)Cc2csc(-c3ccccn3)n2)n1,test_scaffolds
O=S(=O)(NC(C1CC1)C1CC1)c1cccs1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C2CC2)C2CC2)s1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)CN(C)S(=O)(=O)c1cccs1,test_scaffolds
O=C(CCOc1ccc(F)cc1)Nc1ccc2c(c1)OCO2,test_scaffolds
Cn1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)n1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)N(C)Cc2cnn(C)c2)cc1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)c1cc(Cl)c2c(c1)OCCCO2,test_scaffolds
O=C(NCc1ccco1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1,test_scaffolds
O=C(NCc1ccco1)c1cccnc1OCC(F)(F)F,test_scaffolds
CCOC(=O)c1cc(C)n(CC(=O)Nc2ccn(C)n2)c1C,test_scaffolds
CCOC(=O)c1cc2cc(C(=O)N3CCCCC3)ccc2[nH]1,test_scaffolds
O=C(c1ccc(=O)n(-c2ccccc2)n1)N1CCC2CCCCC2C1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)COc1ccc(N2CCCC2=O)cc1,test_scaffolds
CC(NC(=O)COc1ccc(F)cc1F)c1cccs1,test_scaffolds
COCCNC(=O)c1cc2ccc(Cl)cc2nc1C,test_scaffolds
COc1ccc2cc(C(=O)N(C)Cc3cnn(C)c3)c(C)nc2c1,test_scaffolds
Cn1ccc(NC(=O)CNC(=O)c2ccc(-c3ccccc3)cc2)n1,test_scaffolds
Cc1cc(NC(=O)c2ccco2)sc1C(=O)Nc1ccn(C)n1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)c1ccccc1CCc1ccccc1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)c1ccc(Cn2ccccc2=O)o1,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)N(C)Cc1cnn(C)c1,test_scaffolds
Cc1cc(NC(=O)CSc2nncn2-c2cccc(Cl)c2)no1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)C1(c2ccccc2)CCC1,test_scaffolds
Cc1noc2ncc(C(=O)N(C)Cc3cnn(C)c3)cc12,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)Cn1nc2ccccn2c1=O,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
CCc1c(C(=O)Nc2ccccc2)cnn1-c1ccc(OC)nn1,test_scaffolds
COc1ccnc(N2CCC(C(=O)N(C)c3ccccc3)CC2)n1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)c1ccc(OCc2cccs2)cc1,test_scaffolds
COc1ccccc1NC(=O)CCOc1ccc(F)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)CCOc2ccc(F)cc2)c(C)c1,test_scaffolds
CCc1c(C(=O)Nc2ccc(C)cc2)cnn1-c1ccc(OC)nn1,test_scaffolds
CCc1c(C(=O)Nc2cccc(F)c2)cnn1-c1ccc(OC)nn1,test_scaffolds
COc1ccnc(N2CCC(C(=O)N3CCCC(C)C3)CC2)n1,test_scaffolds
CCc1c(C(=O)Nc2ccccc2F)cnn1-c1ccc(OC)nn1,test_scaffolds
COc1ccc2cc(C(=O)Nc3ccc(CC(N)=O)cc3)c(C)nc2c1,test_scaffolds
COC(=O)CC(NC(=O)C1CC1)c1ccc(C)cc1,test_scaffolds
Cc1cc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3C)no1,test_scaffolds
Cc1cc(NC(=O)Cc2nc(-c3cccs3)oc2C)no1,test_scaffolds
COC(=O)CC(NC(=O)c1cc(Cl)c[nH]1)c1ccc(C)cc1,test_scaffolds
COC(=O)CC(NC(=O)c1cc(C(C)=O)c[nH]1)c1ccc(C)cc1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(CC(N)=O)cc2)c2ccc(F)cc2n1,test_scaffolds
CC(C)(C)OC(=O)NC1(CNC(=O)c2ccncc2)CCCCCC1,test_scaffolds
C=CCN(Cc1ccccc1)C(=O)CC1Oc2ccccc2NC1=O,test_scaffolds
Cc1oc(C)c(C(=O)NC2CCSc3ccc(F)cc32)c1C,test_scaffolds
C=CCN(Cc1ccccc1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
C=CCN(Cc1ccccc1)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
O=C(CSc1ncc2ccccn12)N1CCc2ccccc21,test_scaffolds
CC(C#N)(NC(=O)CSc1ncc2ccccn12)C1CC1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)CCOc2ccccc2C)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)CCOc2cccc(C)c2)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)CCOc2ccc(C)cc2)c1,test_scaffolds
O=C(CCc1ccccc1O)N1CCN(C(=O)N2CCCCC2)CC1,test_scaffolds
Cc1ccnc2nc(C(=O)OCC3CCCO3)nn12,test_scaffolds
CCNC(=O)C(C)OC(=O)c1occc1-c1ccccc1,test_scaffolds
C=CCNC(=O)C(C)OC(=O)c1occc1-c1ccccc1,test_scaffolds
O=c1c2ccccc2nnn1Cc1nc(-c2ccccc2Cl)no1,test_scaffolds
Cc1noc(C)c1CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
CS(=O)(=O)N1CCN(CC(=O)Nc2cc(F)ccc2F)CC1,test_scaffolds
Cn1nc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)ccc1=O,test_scaffolds
O=C(CCc1ccco1)NCC#Cc1cccc(C(F)(F)F)c1,test_scaffolds
COc1ccccc1NC(=O)C(C)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1,test_scaffolds
CC(c1nnc(-c2ccccc2)o1)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
CN(C)C(=O)C(c1ccccc1)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
CC(C(=O)Nc1ccccc1Cl)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
CC(C(=O)Nc1ccc(F)cc1F)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
CC(=O)c1c(C)cc(C)c(CN2CCN(S(C)(=O)=O)CC2)c1C,test_scaffolds
CCn1c(C)cc(C(=O)CN2CCN(S(C)(=O)=O)CC2)c1C,test_scaffolds
Cc1noc(C)c1CN1CCc2cc(S(=O)(=O)N(C)C)ccc21,test_scaffolds
O=C(NC1CC1)C(Nc1ccc2c(c1)CCC2)c1ccccc1,test_scaffolds
N#Cc1cccnc1NCCOc1ccc(Cl)cc1,test_scaffolds
COc1cccc(NC(=O)N2CCN(c3ccc(Cl)cn3)CC2)c1,test_scaffolds
N#Cc1ccc(NCCNc2cccc3ccccc23)nc1,test_scaffolds
CC1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1ccc(C#N)cn1,test_scaffolds
CN(CC(=O)N1CCCC1)c1ncnc2ccccc12,test_scaffolds
COc1ccc(C2CCCN2C(=O)Nc2cccnc2)c(OC)c1,test_scaffolds
O=C(NCC1CN(Cc2ccccc2)CCO1)Nc1cccnc1,test_scaffolds
Cn1cccc1C1CCCN1C(=O)Nc1cccnc1,test_scaffolds
Cc1cc(NC(=O)N2Cc3ccccc3CC2C(N)=O)no1,test_scaffolds
C=CCN(Cc1cccs1)C(=O)Nc1cc(C)on1,test_scaffolds
COc1ccc(OC)c(C2CCCN2C(=O)Nc2cccnc2)c1,test_scaffolds
Cc1cccc2c(=O)n(CC(=O)NC(c3ccccc3)C(C)C)cnc12,test_scaffolds
Cc1nn(-c2ccc(C(=O)OCC3CCCO3)cc2)c(C)c1Cl,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)N1CCCC(C(N)=O)C1,test_scaffolds
COc1cc(C#N)ccc1OCCOc1ccc(S(N)(=O)=O)cc1,test_scaffolds
Cc1ccc(SCCOc2ccc(S(N)(=O)=O)cc2)cc1,test_scaffolds
CC(c1cccs1)N(C)C(=O)c1ccc2ccccc2n1,test_scaffolds
CC(c1cccs1)N(C)C(=O)c1cnn(Cc2ccccc2)c1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccc(C(N)=O)cc2)c1C,test_scaffolds
O=C1CCc2cc(OCCCC(=O)NC3CC3)ccc2N1,test_scaffolds
Oc1ccccc1-c1nc(C=Cc2ccccn2)no1,test_scaffolds
O=c1[nH]cc(N(C2CCCCC2)C2CCCCC2)c(=O)[nH]1,test_scaffolds
Cc1cc(=O)n2cc(Br)cc(Br)c2n1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCOc2ccc(F)cc2)c1,test_scaffolds
CCc1nnsc1C(=O)Nc1cccc(NC(=O)NC(C)C)c1,test_scaffolds
CCc1c(C(=O)Nc2cccc(C#N)c2)cnn1-c1ccc(OC)nn1,test_scaffolds
CC(C)NC(=O)Nc1cccc(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
CC(=O)NCCNC(=O)c1cc2ccc(Cl)cc2nc1C,test_scaffolds
Cc1ccc(CNC(=O)CCNC(=O)c2ccc3ccccc3c2)n1C,test_scaffolds
CCc1c(C(=O)NC2CCC(C)CC2)cnn1-c1ccc(OC)nn1,test_scaffolds
CC(Oc1ccccc1F)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CC(Oc1cccc(F)c1)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
O=C(NC1CCCC1)c1ccc(=O)n(-c2ccccc2)n1,test_scaffolds
COc1cc(C)c(NC(=O)CCOc2ccc(F)cc2)cc1OC,test_scaffolds
O=C(CCOc1ccc(F)cc1)NCc1cccs1,test_scaffolds
Cc1cc(SCC(=O)N2CCN(S(C)(=O)=O)CC2)nc(C)n1,test_scaffolds
Cc1cc(SCC(=O)N2CCc3sccc3C2)nc(C)n1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)CCOc1ccc(F)cc1,test_scaffolds
O=C1c2ccccc2S(=O)(=O)N1Cc1ccc(F)c2cccnc12,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)c3ccc(Cl)cc3F)cn2)n1,test_scaffolds
CCOC(=O)c1cnn(-c2ccc(NC(=O)c3ccoc3)cc2)c1C,test_scaffolds
CC(C)(CNc1ncnc2sc3c(c12)CCC3)N1CCOCC1,test_scaffolds
Cc1ccc(NC(=O)CN2CCOCC2)c(Cl)c1,test_scaffolds
N#Cc1c(N)cc(N)nc1SCc1cccc2ccccc12,test_scaffolds
O=C(NC1CCc2ccccc21)c1cc(Cl)ccn1,test_scaffolds
CCn1c(C)cc(C(=O)N2CCN(c3cccc(OC)c3)CC2)c1C,test_scaffolds
O=S(=O)(Nc1ccc(-n2cccn2)cc1)c1ccc(F)cc1,test_scaffolds
COc1ccc(S(=O)(=O)Nc2ccc(-n3cccn3)cc2)cc1,test_scaffolds
O=S(=O)(Nc1ccc(-n2cccn2)cc1)c1ccc(Cl)cc1,test_scaffolds
CCc1sc(C(=O)NCC2COc3ccccc3O2)cc1C,test_scaffolds
CCOc1cc(C(=O)NCC2COc3ccccc3O2)ccc1OC,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2cncn2-c2ccccc2)C1,test_scaffolds
Cc1cccc(OCCNC(=O)Cc2c(C)noc2C)c1,test_scaffolds
Cc1ccnc(NC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)c1,test_scaffolds
Cc1ccc(C(=O)NC(C(=O)NCc2ccncc2)C(C)C)cc1,test_scaffolds
CCn1cnnc1-c1cccc(NC(=O)CCCc2cccs2)c1,test_scaffolds
Cc1ccccc1C(=O)NCCC(=O)N1CCCC1,test_scaffolds
CC1CCN(C(=O)c2ccc(=O)n(C)n2)c2ccccc2S1,test_scaffolds
Cn1cc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)cn1,test_scaffolds
Cc1cccc(OCCNc2ncccc2C#N)c1,test_scaffolds
Cc1ccc(CCC(=O)Nc2cnn(C)c2)cc1Cl,test_scaffolds
O=C1CCCN1Cc1ccc(C(=O)N2CCOc3ccccc32)cc1,test_scaffolds
O=C(c1cc(Cl)c2c(c1)OCO2)N1CCOc2ccccc21,test_scaffolds
CN(Cc1cnn(C)c1)c1ccc(S(=O)(=O)N2CCCCC2)cn1,test_scaffolds
CN(Cc1cnn(C)c1)c1nc(-c2cccnc2)nc2ccccc12,test_scaffolds
COc1ccc(CCNC(=O)c2cc(C3CC3)on2)cc1,test_scaffolds
O=C(NCCc1ccco1)c1csc2c1CCCC2,test_scaffolds
CC(=O)c1cccc(NC(=O)C(C)Nc2ccc3oc(C)nc3c2)c1,test_scaffolds
COc1ccc(C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)cc1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)c3cccc(Cl)c3)cn2)n1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCc1cccnc1,test_scaffolds
O=C1COc2cc(C(=O)NCc3cccnc3-n3cccn3)ccc2N1,test_scaffolds
O=C(NCc1cccnc1-n1cccn1)c1occc1-c1ccccc1,test_scaffolds
O=C(CCc1cnn(-c2ccccc2)c1)NCCc1ccco1,test_scaffolds
Cn1ccsc1=NC(=O)c1ccc(-n2cccn2)cc1,test_scaffolds
Cn1c(N)c(C(=O)CN2CCN(C(=O)C3CC3)CC2)c(=O)n(C)c1=O,test_scaffolds
O=C(Cn1cccc(C(F)(F)F)c1=O)NC1CC1,test_scaffolds
CS(=O)(=O)c1ccc(F)c(NC(=O)C2CCCCC2)c1,test_scaffolds
CS(=O)(=O)c1ccc(F)c(NC(=O)CCOc2ccccc2)c1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cc(S(C)(=O)=O)ccc1F,test_scaffolds
Cc1cccc(C)c1NC(=O)CN(C)C(=O)C(C)Oc1ccccc1,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)c2cc(C3CC3)on2)cc1,test_scaffolds
O=C(c1ccc(CN2CCN(C(=O)C3CC3)CC2)cc1)N1CCCC1,test_scaffolds
Cc1cc(NC(=O)C(C)N2CCN(C(=O)C3CC3)CC2)on1,test_scaffolds
O=C(CN1CCN(C(=O)C2CC2)CC1)NC(C1CC1)C1CC1,test_scaffolds
CC(C)CNC(=O)Cc1csc(-c2ccco2)n1,test_scaffolds
O=C(C1CC1)N1CCN(Cc2nc(-c3ccco3)no2)CC1,test_scaffolds
CNc1nc(SC2CCOC2=O)nc2ccccc12,test_scaffolds
Cc1cc(C)c(OC(=O)Cn2cccc(C(F)(F)F)c2=O)c(C)c1,test_scaffolds
CNc1nc(SC(C)C(=O)NCC2CCCO2)nc2ccccc12,test_scaffolds
Cn1ccnc1SCC(=O)N1CCCC1c1cccs1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2nc3nccc(C)n3n2)C1,test_scaffolds
CS(=O)(=O)N1CCCCC1C(=O)NCCc1c[nH]c2ccccc12,test_scaffolds
COc1ccc(NC(=O)C2(c3cccc(Cl)c3)CCC2)cn1,test_scaffolds
CNS(=O)(=O)Cc1ccccc1CNC(=O)c1ccc(C)n1C,test_scaffolds
CNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,test_scaffolds
CCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,test_scaffolds
CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,test_scaffolds
O=C(c1cc(C2CC2)on1)N1CCN(c2ncccn2)CC1,test_scaffolds
O=C(c1cc(-c2ccco2)on1)N1CCN(c2ncccn2)CC1,test_scaffolds
CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,test_scaffolds
CCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,test_scaffolds
CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1ccc(CS(=O)(=O)N2CCC(C(N)=O)CC2)cc1,test_scaffolds
CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1,test_scaffolds
CCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1,test_scaffolds
Cc1ccc(CS(=O)(=O)N2CCC(C(=O)N(C)C)CC2)cc1,test_scaffolds
Cc1ccc(CS(=O)(=O)N2CCC(C(=O)NC(C)C)CC2)cc1,test_scaffolds
C=CCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1,test_scaffolds
CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(C)cc2)CC1,test_scaffolds
CNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1,test_scaffolds
CCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1,test_scaffolds
CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1,test_scaffolds
C=CCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1,test_scaffolds
CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1,test_scaffolds
CC(C)NC(=O)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1,test_scaffolds
NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1,test_scaffolds
CNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1,test_scaffolds
CCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1,test_scaffolds
CN(C)C(=O)C1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1,test_scaffolds
Cc1ccccc1CS(=O)(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1,test_scaffolds
Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)N(C)C)CC1,test_scaffolds
CCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1,test_scaffolds
CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1,test_scaffolds
C=CCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1,test_scaffolds
Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)NC(C)C)CC1,test_scaffolds
Cc1cccc(CS(=O)(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
CNC(=O)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1,test_scaffolds
CCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1,test_scaffolds
CCCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1,test_scaffolds
C=CCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1,test_scaffolds
Cc1cccc(CS(=O)(=O)N2CCC(C(=O)NC(C)C)CC2)c1,test_scaffolds
CNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1,test_scaffolds
NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1,test_scaffolds
CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1,test_scaffolds
CCCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1,test_scaffolds
CC(C)NC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1,test_scaffolds
C=CCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2F)CC1,test_scaffolds
NC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1,test_scaffolds
CNC(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1,test_scaffolds
O=C(CCc1ccc2c(c1)OCO2)NC1CCCc2ccccc21,test_scaffolds
Cc1ccc(CNC(=O)CCc2cccc(F)c2)n1C,test_scaffolds
NC(=O)C1CCN(C(=O)CCCn2cnc3ccccc3c2=O)CC1,test_scaffolds
CC(C)c1noc(CCC(=O)N2CCN(c3cnccn3)CC2)n1,test_scaffolds
Cn1c(=O)ccn(CC(=O)N2CCN(c3cnccn3)CC2)c1=O,test_scaffolds
O=C(CCc1ccc(Cl)cc1)NCCc1ccccn1,test_scaffolds
N#Cc1ccc(CCC(=O)NCCc2ccccn2)cc1,test_scaffolds
COc1ccc(Cl)cc1CN(C)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
Cc1cccc2nc(C(=O)N3CCN(CCc4ccccc4)CC3)cn12,test_scaffolds
CNC(=O)c1cccc(CNC(=O)Cn2ccc(=O)n(C)c2=O)c1,test_scaffolds
O=C(CCc1cccnc1)NCc1ccccc1Cn1cccn1,test_scaffolds
O=C(Nc1ccc(C(=O)NCCOc2ccccc2)cc1)NC1CC1,test_scaffolds
O=C(NCCOc1ccccc1)c1c[nH]c2ccccc2c1=O,test_scaffolds
Cc1ccc(CN(C)C(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)o1,test_scaffolds
COC(=O)CCN1CCN(CC(=O)Nc2ccccc2Cl)CC1,test_scaffolds
CC(NC(=O)c1ccccc1)C(=O)Nc1ccc(Cn2cncn2)cc1,test_scaffolds
Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccn(C)n1,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1ccc(Cn2cncn2)cc1,test_scaffolds
CC(NC(=O)CNC(=O)CNC(=O)c1ccco1)c1cccc(F)c1,test_scaffolds
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCOCC1,test_scaffolds
CCc1ccc(CN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)N(C)Cc1cccc(F)c1,test_scaffolds
Cc1csc(NC(=O)CCCCc2nc3ccccc3s2)n1,test_scaffolds
CCC(NC(=O)Cc1cc(Cl)ccc1OC)c1ccc(OC)cc1,test_scaffolds
O=C(Nc1nnc(C2CC2)s1)C1CCOCC1,test_scaffolds
COc1ccc(Cl)cc1CC(=O)NC1CCSc2ccccc21,test_scaffolds
CCCC(NC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccccc1,test_scaffolds
Cc1cc(C(=O)N(C)Cc2ccc3c(c2)OCO3)c(C)s1,test_scaffolds
O=C(NCc1cccnc1-n1cccn1)c1cc(-c2ccccc2)on1,test_scaffolds
O=C(CCc1ccsc1)Nc1ccccc1C(=O)N1CCCCC1,test_scaffolds
CCOc1cc2c(cc1CNC(=O)C1CC=CCC1)OC(C)C2,test_scaffolds
O=C(Nc1cccc(-n2cnnn2)c1)C1CCOCC1,test_scaffolds
O=C(OCC(=O)c1ccc[nH]1)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
CC(NC(=O)C1CCOCC1)c1cccc2ccccc12,test_scaffolds
Cn1nccc1CNC(=O)c1sc2sccc2c1Cl,test_scaffolds
CCCS(=O)(=O)c1ccccc1C(=O)NCc1ccnn1C,test_scaffolds
CC(=O)N1CCC(C(=O)NCc2ccnn2C)(c2ccccc2)CC1,test_scaffolds
COc1ccccc1-n1nnc(C(=O)NCc2ccnn2C)c1C,test_scaffolds
Cc1noc(C)c1CC(=O)NCCOc1ccc(C(C)(C)C)cc1,test_scaffolds
CN(CC1COc2ccccc2O1)C(=O)c1ccc(OC(F)F)cc1,test_scaffolds
CN(CC1COc2ccccc2O1)C(=O)c1cccc(C#N)c1,test_scaffolds
CN(CC1COc2ccccc2O1)C(=O)c1cc(F)cc(F)c1,test_scaffolds
CN(CC1COc2ccccc2O1)C(=O)c1ccc(O)c(Cl)c1,test_scaffolds
O=C(CNS(=O)(=O)c1cccs1)NC(C1CC1)C1CC1,test_scaffolds
CN(CC1COc2ccccc2O1)C(=O)c1ccccc1O,test_scaffolds
O=C(CCNC(=O)c1ccc2ccccc2c1)Nc1ccncc1,test_scaffolds
CC(c1cccs1)N(C)C(=O)CNC(=O)c1cc(Cl)ccn1,test_scaffolds
CN(CC1COc2ccccc2O1)C(=O)c1cccs1,test_scaffolds
CC(c1cccs1)N(C)C(=O)CNC(=O)c1ccc2c(c1)OCO2,test_scaffolds
NS(=O)(=O)c1cccc(CNc2nccc(C(F)(F)F)n2)c1,test_scaffolds
Cc1csc(N2CCN(c3nc4ccccc4s3)CC2)n1,test_scaffolds
c1cnc(-n2cccn2)c(CNc2ccc3nnnn3n2)c1,test_scaffolds
Cc1noc(CNc2cccc(S(=O)(=O)N3CCCC3)c2)n1,test_scaffolds
COc1ccc(NC(=O)c2ccc(NCc3nc(C)no3)cc2)cc1,test_scaffolds
CCc1c(C(=O)Nc2ccccc2O)cnn1-c1ccc(OC)nn1,test_scaffolds
CN(CC1COc2ccccc2O1)C(=O)c1c[nH]nc1-c1ccccc1,test_scaffolds
Cc1noc(CNc2ccccc2C(=O)NC2CC2)n1,test_scaffolds
CN(CC1COc2ccccc2O1)C(=O)c1ccccc1OC(F)F,test_scaffolds
O=C(COc1ccc(F)cc1F)Nc1cccc2cccnc12,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)N(C)Cc1ccc(Cl)cc1,test_scaffolds
CN(Cc1ccc(Cl)cc1)C(=O)CC1Oc2ccccc2NC1=O,test_scaffolds
CN(Cc1ccc(Cl)cc1)C(=O)c1cc(Br)c[nH]1,test_scaffolds
c1ccc2oc(C3CCCN(Cc4nnnn4C4CC4)C3)nc2c1,test_scaffolds
CN(Cc1ccc(Cl)cc1)C(=O)c1cc2c([nH]c1=O)CCCC2=O,test_scaffolds
CN(Cc1ccc(Cl)cc1)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
Cc1nnc(SCc2nnc(-c3ccccc3Cl)o2)s1,test_scaffolds
CNC(=O)COC(=O)c1ccc(COc2ccc3ccccc3c2)o1,test_scaffolds
CCc1c(C(=O)Nc2ccc(F)cc2)cnn1-c1ccc(OC)nn1,test_scaffolds
Cc1noc(CN2CCN(C(=O)c3cccs3)CC2)n1,test_scaffolds
Cc1ccc(C(=O)N2CCCCC2CNS(C)(=O)=O)o1,test_scaffolds
Cc1ccc(OCC(=O)N2CCCCC2CNS(C)(=O)=O)cc1,test_scaffolds
CS(=O)(=O)NCC1CCCCN1C(=O)COc1ccc(F)cc1,test_scaffolds
CC(c1nc(C(C)(C)C)no1)N1CCN(C(=O)c2cccs2)CC1,test_scaffolds
Oc1ccccc1N1CCN(Cc2ccc(F)c3cccnc23)CC1,test_scaffolds
CC(C)=CC1C(C(=O)N2CCCCC2CNS(C)(=O)=O)C1(C)C,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCOc2ccc(F)cc2)cc1,test_scaffolds
Cc1csc(CNC(=O)c2ccc(C(F)(F)F)nc2C)n1,test_scaffolds
Cc1csc(CNC(=O)c2cccnc2OCC(F)(F)F)n1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2ccc(F)c(Cl)c2)no1,test_scaffolds
CC(=O)NC(C(=O)N1CCN(Cc2ccccc2)CC1)C(C)C,test_scaffolds
CS(=O)(=O)NCC1CCCCN1C(=O)c1cccc2cn[nH]c12,test_scaffolds
CNC(=O)C1CCCCN1S(=O)(=O)c1c(C)noc1C,test_scaffolds
Cc1cccc(OCC(=O)N2CCCCC2CNS(C)(=O)=O)c1,test_scaffolds
CC(Oc1ccccc1)C(=O)N1CCCCC1CNS(C)(=O)=O,test_scaffolds
Cc1ccccc1OCC(=O)N1CCCCC1CNS(C)(=O)=O,test_scaffolds
N#CCOc1ccc(NC(=O)NCCc2ccc(F)cc2)cc1,test_scaffolds
CS(=O)(=O)NCC1CCCCN1C(=O)c1ccc2c(c1)OCO2,test_scaffolds
CS(=O)(=O)NCC1CCCCN1C(=O)COc1ccccc1,test_scaffolds
CS(=O)(=O)NCC1CCCCN1C(=O)C1CCCCC1,test_scaffolds
CS(=O)(=O)NCC1CCCCN1C(=O)C1CC1,test_scaffolds
C#Cc1cccc(NC(=O)NCCc2ccc(OC)c(OC)c2)c1,test_scaffolds
C#Cc1cccc(NC(=O)NCCc2ccc(F)cc2)c1,test_scaffolds
CS(=O)(=O)NCC1CCCCN1C(=O)c1ccco1,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCC(c3nncn3C)CC2)cc1,test_scaffolds
CC(c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)NCc1ccccc1,test_scaffolds
N#Cc1ccc(NC(=O)NCC2CCN(c3ccccc3)C2)cc1,test_scaffolds
O=C(Nc1cccc2cccnc12)c1cccnc1OCC(F)(F)F,test_scaffolds
Cn1cnnc1C1CCN(C(=O)Cc2noc3ccccc23)CC1,test_scaffolds
Cn1cnnc1C1CCN(C(=O)c2cc3c(s2)CCC3)CC1,test_scaffolds
Cn1cnnc1C1CCN(C(=O)CCc2ccc3c(c2)OCO3)CC1,test_scaffolds
Cn1cnnc1C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1,test_scaffolds
O=C(c1ccc[nH]c1=O)N1CCCC(c2nc3ccccc3o2)C1,test_scaffolds
Cn1cnnc1C1CCN(C(=O)c2ccc(F)cc2Cl)CC1,test_scaffolds
COc1ccc(C(=O)N2CCC(c3nncn3C)CC2)cc1OC,test_scaffolds
Cn1cnnc1C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1,test_scaffolds
Cn1cnnc1C1CCN(C(=O)c2cccc(Br)c2)CC1,test_scaffolds
Cc1ccsc1CNC(=O)CCNC(=O)C1CCCC1,test_scaffolds
Cc1c(C(=O)Nc2cccc3cccnc23)cnn1-c1ccccc1,test_scaffolds
O=C(CCCc1cccs1)Nc1cccc(-c2nnco2)c1,test_scaffolds
CC(C)=CC1C(C(=O)NCc2cccc(S(N)(=O)=O)c2)C1(C)C,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccccc2C(N)=O)C1,test_scaffolds
CCN(C(=O)COc1ccccc1C(N)=O)C1=CCCC1,test_scaffolds
NC(=O)C1CCN(S(=O)(=O)CCn2nnc3ccccc32)CC1,test_scaffolds
N#CCc1ccc(NC(=O)CCc2ccc3c(c2)OCCO3)cc1,test_scaffolds
CNC(=O)C1CN(C(=O)CCc2ccc(C#N)cc2)c2ccccc2O1,test_scaffolds
Cc1csc(N2CCN(C(=O)c3cnccn3)CC2)n1,test_scaffolds
CN(C1CCCC1)S(=O)(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
COc1ccc(CCC(=O)N2CCN(c3nc(C)cs3)CC2)cc1,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3cccc(C#N)c3)nn12,test_scaffolds
O=C(CCC(=O)c1cccs1)Nc1ccc(-n2cccn2)cc1,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1F,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1ccccc1F,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)N2CCCC2C(=O)N(C)C)c1,test_scaffolds
CN(C)C(=O)C1CCCN1S(=O)(=O)c1cc(F)ccc1F,test_scaffolds
O=C(CS(=O)(=O)c1ccc(Cl)cc1)NCc1cccnc1,test_scaffolds
CC(CNC(=O)CNC(=O)NCc1ccccc1)c1ccccc1,test_scaffolds
CC1CN(Cc2nc3ccc(Cl)cc3c(=O)[nH]2)CCO1,test_scaffolds
Cn1ccc(NC(=O)c2ccccc2NC(=O)c2ccco2)n1,test_scaffolds
COc1ccc2cc(C(=O)CCN3CCOCC3)ccc2c1,test_scaffolds
OCCN1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
CC(Nc1ncnc2ccsc12)c1nnc2ccccn12,test_scaffolds
Cc1sc2ncnc(N3CCCC3C(=O)N(C)C)c2c1C,test_scaffolds
COC(=O)C(CC(C)C)NC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
N#Cc1cccc(NC(=O)COc2cccc(Oc3ccccn3)c2)c1,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1cccc(-c2nnco2)c1,test_scaffolds
Cc1occc1C(=O)Nc1cccc(-c2nnco2)c1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cccc(-c2nnco2)c1,test_scaffolds
O=C(CCc1nc2ccccc2[nH]1)Nc1cccc(-c2nnco2)c1,test_scaffolds
CCN(CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O)Cc1cccs1,test_scaffolds
COCc1ccccc1CNC(=O)NCc1ccc(OC)cc1,test_scaffolds
COCc1ccccc1CNC(=O)NCc1ccc(C)cc1,test_scaffolds
COc1cc(F)ccc1NC(=O)NCCc1ccc(OC)c(OC)c1,test_scaffolds
O=C(Nc1cccc(-c2nnco2)c1)c1ccc(-n2ccnc2)nc1,test_scaffolds
Cn1c(=O)ccn(CC(=O)Nc2cccc(-c3nnco3)c2)c1=O,test_scaffolds
O=C(Nc1cccc(-c2nnco2)c1)c1cc(=O)[nH]c2ccccc12,test_scaffolds
CC(NC(=O)C1CCCN(C(N)=O)C1)c1ccc(C(F)(F)F)cc1,test_scaffolds
CCOCc1ccc(CNC(=O)C2CCCN(C(N)=O)C2)cc1,test_scaffolds
O=C(NCCOc1ccccc1)Nc1ccccc1F,test_scaffolds
COc1ccc(NC(=O)NCCOc2ccccc2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)NCCOc2ccccc2)cc1,test_scaffolds
Cc1nc(CC(=O)NCc2cccc(Cn3ccnc3)c2)cs1,test_scaffolds
CC(Nc1cccc(C(=O)NC2CC2)c1)C(=O)NC1CCCC1,test_scaffolds
O=C(CCc1cccs1)NCc1cccc(Cn2ccnc2)c1,test_scaffolds
O=C(Nc1ccc(-n2cncn2)nc1)c1ccco1,test_scaffolds
Cc1ccc(CCC2CCN(S(=O)(=O)N(C)CCC#N)CC2)cc1,test_scaffolds
COc1ccc(CC(=O)Nc2cccc(-n3cnnn3)c2C)cc1F,test_scaffolds
O=C(NCc1cccc(Cn2ccnc2)c1)c1cccc2cn[nH]c12,test_scaffolds
O=C(NCC(F)(F)F)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(NCc1cccc(Cn2ccnc2)c1)c1cc(C2CC2)[nH]n1,test_scaffolds
O=C(CCC1CCCO1)NCc1cccc(Cn2ccnc2)c1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)CCOc2ccc(F)cc2)cc1,test_scaffolds
COCC(C)NC(=O)c1c(C)oc2nc[nH]c(=O)c12,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cc(Cl)ccc1-n1cncn1,test_scaffolds
O=C(NCc1cccc(Cn2ccnc2)c1)C1CC1,test_scaffolds
CCOC(=O)c1cnc(SC(C#N)Cc2ccccc2)nc1N,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(-n3ccnc3)nc2)cc1,test_scaffolds
Cc1ccccc1OCCN(C)c1ncccc1C(N)=O,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2cc(C)ccc2C)cs1,test_scaffolds
O=C(Cc1ccccc1)NC1CCSc2ccc(F)cc21,test_scaffolds
Cc1cnc(NC(=O)CN(C)C(=O)c2ccco2)s1,test_scaffolds
CCOC(=O)N1CCCC(C(=O)NCc2ccc(F)cc2)C1,test_scaffolds
COc1ccccc1C(=O)Nc1nc(-c2ccc[nH]2)cs1,test_scaffolds
N#Cc1ccc(NC(=O)CCCOc2ccc3c(c2)CCC(=O)N3)cc1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2cnn3cccnc23)cc1,test_scaffolds
Cc1cccc(OCCCn2nnn(-c3ccccc3)c2=O)c1,test_scaffolds
COc1ccc(-c2nc(CC(N)=O)sc2C)cc1,test_scaffolds
O=C(COc1ccc(F)cc1F)Nc1nncs1,test_scaffolds
NC(=O)Nc1ccc(C(=O)OCc2nc(-c3cccs3)no2)cc1,test_scaffolds
Cc1ccccc1CCNC(=O)NCC(C)(C)N1CC(C)OC(C)C1,test_scaffolds
O=C(Nc1nc2ccc(F)cc2s1)c1cn2ccccc2n1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1,test_scaffolds
Cc1nc2cc(NC(=O)c3cccc(Nc4ncccn4)c3)ccc2o1,test_scaffolds
O=C(Nc1cccc2cccnc12)c1c[nH]c2ccccc12,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(C#N)cc1,test_scaffolds
CCc1nnsc1C(=O)Nc1cc(F)cc(F)c1,test_scaffolds
COC(=O)c1ccc(OCC(=O)NC(C)c2cccs2)cc1,test_scaffolds
Cn1ccc(NC(=O)c2ccc(-n3ccnc3)nc2)n1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1ccc(C#N)cc1,test_scaffolds
O=S(=O)(NCC1CCCCC1)c1cccc(F)c1,test_scaffolds
O=C(Nc1ccccc1)C1CCCN(C(=O)c2cccs2)C1,test_scaffolds
Cc1cc(NC(=O)C2CC2)sc1C(=O)NCCCn1cccn1,test_scaffolds
CCOCc1ccccc1CNC(=O)C1CCCN(C(N)=O)C1,test_scaffolds
COc1ccc(OC)c(NC(=O)CCc2ccc3c(c2)OCCO3)c1,test_scaffolds
CN(Cc1ccco1)C(=O)CN1C(=O)CCOc2ccccc21,test_scaffolds
COc1ccc(C(=O)NCC2CC2)cc1OCc1ccccn1,test_scaffolds
Cc1ccc(CN(C)C(=O)CN2C(=O)CCOc3ccccc32)o1,test_scaffolds
CC(Sc1ccccc1)C(=O)N1CCCN(S(C)(=O)=O)CC1,test_scaffolds
CN(C(=O)c1cccc(-n2cnnn2)c1)C1CCCCC1,test_scaffolds
CS(=O)(=O)N1CCCN(C(=O)Cc2ccsc2)CC1,test_scaffolds
CS(=O)(=O)N1CCCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1,test_scaffolds
O=C1CN(C(=O)c2cccnc2Sc2ccc(Cl)cc2)CCN1,test_scaffolds
Cn1c(Cn2nnc3ccccc3c2=O)cc(=O)n(C)c1=O,test_scaffolds
Cc1cc2ccccc2n1CC(=O)N1CCCN(S(C)(=O)=O)CC1,test_scaffolds
Cc1csc(=O)n1CCC(=O)N1CCCN(S(C)(=O)=O)CC1,test_scaffolds
O=C1CN(C(=O)c2cnc3ccccc3n2)c2ccccc2N1,test_scaffolds
O=C(Nc1ccc(NC(=O)c2cnc3ccccc3n2)cc1)NC1CC1,test_scaffolds
C=CCNc1nnc(SCc2csc(NC(C)=O)n2)s1,test_scaffolds
CC(NC(=O)COc1ccc(C(N)=O)cc1)c1cccs1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)c3ccccc3O)cn2)n1,test_scaffolds
O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(-n2ccnc2)nc1,test_scaffolds
CC(=O)Nc1nc(CSc2nc(C)cc(C)c2C#N)cs1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NCc1cccnc1-n1cccn1,test_scaffolds
Cc1cc(CN2CCN(Cc3nc(C)c4ccccc4n3)CC2)on1,test_scaffolds
CC(Cn1cccn1)NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1,test_scaffolds
CC(Cn1cccn1)NC(=O)c1ccc(C#N)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NC(C)Cn2cccn2)cc1,test_scaffolds
CC(Cn1cccn1)NC(=O)COc1ccc(Br)cc1,test_scaffolds
CC(Cn1cccn1)NC(=O)COc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)C(C)Oc2cccc(F)c2)cc1,test_scaffolds
CC(C)NC(=O)NCc1ccc(C(=O)NC(C)Cn2cccn2)cc1,test_scaffolds
CC(Cn1cccn1)NC(=O)CCn1c(=O)oc2cc(Cl)ccc21,test_scaffolds
CC(Cn1cccn1)NC(=O)c1cnn(Cc2ccccc2Cl)c1,test_scaffolds
CC(Cn1cccn1)NC(=O)C(C)Oc1ccc(C#N)cc1,test_scaffolds
Cc1cccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2F)c1,test_scaffolds
Cc1nc(CN2CCN(c3nccs3)CC2)nc2ccccc12,test_scaffolds
COc1nn(C)c2nc(C)c(CCC(=O)N3CCCCC3)c(C)c12,test_scaffolds
COc1nn(C)c2nc(C)c(CCC(=O)N3CCC(C)CC3)c(C)c12,test_scaffolds
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CN1CCCCC1=O,test_scaffolds
Cc1ccccc1OCC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
O=C(CSc1nnc(NCC2CCCO2)s1)N1CCOCC1,test_scaffolds
CC(C)c1ccc(S(=O)(=O)Nc2ccc(-n3cncn3)cc2)cc1,test_scaffolds
Cc1ccc2nc(CNc3cccc(C(=O)NC4CC4)c3)cc(=O)n2c1,test_scaffolds
CN(C)S(=O)(=O)c1cccc(COC(=O)C2(C#N)CCCC2)c1,test_scaffolds
COC(=O)c1cc(C#N)c(=O)n(CC(O)c2ccc(F)cc2)c1,test_scaffolds
COc1ccc(NC(=O)CCc2c(C)noc2C)cc1OC(F)F,test_scaffolds
CC(=O)Nc1cccc(C(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
O=C(CCc1nc(-c2cccs2)no1)NCc1ccccc1F,test_scaffolds
N#Cc1ccccc1NC(=O)CCN1CCCc2ccccc21,test_scaffolds
COCCCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
N#Cc1ccnc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)c1,test_scaffolds
CN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccco1,test_scaffolds
OC(COc1ccc(F)cc1)CSc1ncnc2sccc12,test_scaffolds
O=c1c(C(F)(F)F)cccn1Cc1nc(-c2ccsc2)no1,test_scaffolds
Cc1csc2nc(COc3ccc(F)cc3F)cc(=O)n12,test_scaffolds
COC(=O)CNC(=O)c1cccnc1Sc1cc(C)ccc1C,test_scaffolds
CCOc1cc2c(cc1CSc1nc3ncccn3n1)OC(C)C2,test_scaffolds
CC(C)C(=O)Nc1cccc(CNc2ncccn2)c1,test_scaffolds
COc1ccc(NC(=O)NCC(CO)Cc2ccco2)cc1,test_scaffolds
CCOc1ncccc1C(=O)NCc1nc(C)cs1,test_scaffolds
CNC(=O)c1ccccc1SCC1CCCO1,test_scaffolds
Cc1ccc(OC(=O)c2ccc(S(=O)(=O)N3CCCC3)o2)cc1,test_scaffolds
Cc1cc(N)nc(SC(C)C(=O)N2CC(C)CC(C)C2)n1,test_scaffolds
COc1ccc(CCSc2nc(C)cc(N)n2)cc1,test_scaffolds
CC(C)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1F,test_scaffolds
CC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1,test_scaffolds
Cc1cccc(OCCOc2ccc(C(N)=O)cc2)c1,test_scaffolds
COC(=O)CCNC(=O)c1ccc(-c2ccc(Cl)cc2)s1,test_scaffolds
Cc1nc2cc(Cl)ccc2cc1C(=O)NCC(F)(F)F,test_scaffolds
COc1ccc(CCC(=O)Nc2ccc3c(c2)OCCCO3)cc1,test_scaffolds
Cc1c(C(=O)Nc2ccc3c(c2)OCCCO3)[nH]c2c1C(=O)CCC2,test_scaffolds
O=C(CCCNC(=O)c1ccco1)Nc1ccc2c(c1)OCCCO2,test_scaffolds
Cc1nc(CCNC(=O)c2cccc(Nc3ncccn3)c2)cs1,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)C(C)Oc1cccc(F)c1,test_scaffolds
Cn1cccc1C1CCCCCN1C(=O)c1ccc(-n2ccnc2)nc1,test_scaffolds
CCNC(=O)C(C)NC(=O)c1csc(-c2ccco2)n1,test_scaffolds
CCN(C(=O)c1ccc(S(=O)(=O)NC2CC2)o1)c1ccccc1,test_scaffolds
CCc1cccc(N2CC(C(=O)Nc3cccc(OC)c3)CC2=O)c1,test_scaffolds
Cn1ccc(NC(=O)c2ccccc2CCc2ccccc2)n1,test_scaffolds
Cc1noc(C)c1COC(=O)c1cnc2ccccc2n1,test_scaffolds
C=CCN1CCN(C(=O)c2ccco2)C(C(=O)N2CCCC2)C1,test_scaffolds
COC(=O)CNC(=O)C1CN(Cc2ccccc2)CCN1C(C)=O,test_scaffolds
COc1ccc2c(c1)CCCN2C(=O)c1ccccc1S(C)(=O)=O,test_scaffolds
COc1ccc2c(c1)CCCN2C(=O)c1cc(C)no1,test_scaffolds
COc1cccc(C(=O)N2CCc3nc4ccncc4cc3C2)c1,test_scaffolds
O=C(c1ccc(F)cc1F)N1CCc2nc3ccncc3cc2C1,test_scaffolds
c1ccc(CCN2CCc3nc4ncccc4cc3C2)cc1,test_scaffolds
COc1ccc(CCN2CCc3nc4ncccc4cc3C2)cc1,test_scaffolds
COc1ccc(CCN2CCc3nc4ncccc4cc3C2)cc1OC,test_scaffolds
FC(F)Oc1ccccc1CN1CCc2nc3ccncc3cc2C1,test_scaffolds
COc1cccc(CN2CCc3nc4ccncc4cc3C2)c1,test_scaffolds
Nc1ccc2cc3c(nc2n1)CCN(CCc1ccccc1)C3,test_scaffolds
COc1ccc(CCN2CCc3nc4nc(N)ccc4cc3C2)cc1,test_scaffolds
O=C(CCC(=O)c1ccccc1)Nc1cccc(-c2ccn[nH]2)c1,test_scaffolds
Cc1ccccc1CC(=O)Nc1cccc(-c2ccn[nH]2)c1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(-n3cncn3)nc2)c(C)o1,test_scaffolds
O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ccc(-n2cnnn2)cc1,test_scaffolds
O=C(Nc1cccc(-c2ccn[nH]2)c1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
COC(=O)c1sccc1NC(=O)c1cnc2c(cnn2C(C)C)c1,test_scaffolds
Cc1occc1C(=O)Nc1ccc(-n2cncn2)nc1,test_scaffolds
c1ccc2[nH]c(CN3CCN(Cc4cncnc4)CC3)nc2c1,test_scaffolds
Cc1ccc2cc3c(nc2n1)CCN(CCc1ccccc1)C3,test_scaffolds
COc1ccc(CCN2CCc3nc4nc(C)ccc4cc3C2)cc1,test_scaffolds
N#CC1(C(=O)Nc2cccc(-c3ccn[nH]3)c2)CCCC1,test_scaffolds
CC(=O)N1CCC(Oc2ccc(-c3ccc(C#N)cc3)cc2)CC1,test_scaffolds
CS(=O)(=O)Nc1ccccc1NC(=O)c1cc2ccccc2s1,test_scaffolds
COCc1ccc(-c2ccc(OC3CCN(C(C)=O)CC3)cc2)cc1,test_scaffolds
CC(C(=O)Nc1cccc(-c2ccn[nH]2)c1)n1c(=O)oc2ccccc21,test_scaffolds
OC(CN1CCc2nc3ncccc3cc2C1)c1ccc(F)cc1,test_scaffolds
Cc1cnc2nc3c(cc2c1)CN(CC(O)c1ccc(F)cc1)CC3,test_scaffolds
Cc1ccc2cc3c(nc2n1)CCN(CC(O)c1ccc(F)cc1)C3,test_scaffolds
CS(=O)(=O)Nc1ccccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
CNC(=O)C1CN(Cc2nc3ccccc3s2)CCN1C(C)=O,test_scaffolds
O=C(CCNC(=O)C1CCCC1)Nc1cccc(-c2ccn[nH]2)c1,test_scaffolds
COc1cccc(CC(=O)Nc2cccc(-c3ccn[nH]3)c2)c1,test_scaffolds
O=C(Nc1ccccc1F)NC1CCC(O)CC1,test_scaffolds
COc1ccc(CC(=O)Nc2cccc(-c3ccn[nH]3)c2)cc1,test_scaffolds
CS(=O)(=O)Nc1ccccc1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
O=C(c1cnc2ccccc2n1)N1CCC2(CC1)OCCO2,test_scaffolds
CC(=O)N1CCC(Oc2cccc(-c3cccs3)c2)CC1,test_scaffolds
CS(=O)(=O)N1CCC(Oc2cccc(-c3cccs3)c2)CC1,test_scaffolds
O=C(CC1CCCCC1)Nc1ccc(-n2ccnc2)nc1,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2ccc(-n3ccnc3)nc2)CC1,test_scaffolds
O=C(Nc1ccc(-n2ccnc2)nc1)c1ccncc1,test_scaffolds
O=C(Nc1ccc(-n2cncn2)cc1)c1ccc(-n2ccnc2)nc1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccc(-n2ccnc2)nc1,test_scaffolds
CCN(C(=O)CN(C)S(=O)(=O)c1ccccc1)c1ccccc1,test_scaffolds
CC(=O)Nc1nc(CSc2nncn2-c2ccccc2)cs1,test_scaffolds
c1cn(-c2ccc(CNc3ncnc4ccsc34)cn2)cn1,test_scaffolds
O=C(Nc1ccc(-n2ccnc2)nc1)c1cc(-c2ccco2)[nH]n1,test_scaffolds
Cc1nnc(COC(=O)CNC(=O)c2ccccc2F)o1,test_scaffolds
Cc1nnc(COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)o1,test_scaffolds
Cn1ccc(C(=O)Nc2ccc(C(=O)Nc3cccnc3)cc2)cc1=O,test_scaffolds
O=C(Cc1cccs1)N1CCCN(C(=O)c2cscn2)CC1,test_scaffolds
N#Cc1cccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1,test_scaffolds
O=C(Cc1ccsc1)Nc1ccc(C(=O)Nc2cccnc2)cc1,test_scaffolds
Cc1cnc(C(=O)Nc2ccc(C(=O)Nc3cccnc3)cc2)cn1,test_scaffolds
Cc1cc(C)nc(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)n1,test_scaffolds
Cc1ccccc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,test_scaffolds
O=C(Nc1cccnc1)c1ccc(NC(=O)c2cnccn2)cc1,test_scaffolds
O=C(c1cncnc1)N1CCCN(C(=O)N2CCOCC2)CC1,test_scaffolds
COC(=O)CCN1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
CCc1ccc(C(=O)N2CCc3sccc3C2C)o1,test_scaffolds
O=C(Nc1nccs1)c1ccc(NC(=O)C2COCCO2)cc1,test_scaffolds
Cc1cccc(C(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)c1,test_scaffolds
CCc1ccc(C(=O)Nc2c(C)nn(-c3ccc(C)cc3)c2C)o1,test_scaffolds
CC(=O)Nc1nc(CSc2nncn2-c2ccccc2C)cs1,test_scaffolds
N#Cc1ccc(C(=O)Nc2ccc(C(=O)Nc3nccs3)cc2)cc1,test_scaffolds
O=C(Nc1nccs1)c1ccc(NC(=O)c2ccccc2F)cc1,test_scaffolds
O=C(Nc1ccc(C(=O)Nc2nccs2)cc1)c1ccc(F)cc1,test_scaffolds
Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)N1CC(C)CC(C)C1,test_scaffolds
CC(C)CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O,test_scaffolds
Cc1nc(NC(=O)c2ccc[nH]c2=O)sc1-c1nccn1C,test_scaffolds
CC(=O)Nc1ccc2nc(NC(=O)CCc3ccco3)sc2c1,test_scaffolds
O=C(NCCC1=CCCCC1)c1ccc(-n2ccnc2)nc1,test_scaffolds
O=C(NCC1CC1)c1cc(C2CC2)nn1-c1ccccc1,test_scaffolds
O=C(Cn1cnc2ncccc2c1=O)NCCc1ccccc1,test_scaffolds
Nc1nccnc1C(=O)N1CCC(c2ccccc2)CC1,test_scaffolds
O=C(NCCCCc1ccccc1)c1cc(=O)[nH]c2ccccc12,test_scaffolds
O=C(Nc1cc(F)ccc1F)c1cccc2ncccc12,test_scaffolds
O=C(Nc1cccc(C=Cc2ccccn2)c1)c1ccc[nH]c1=O,test_scaffolds
CCc1ccc(C(=O)Nc2cccc(NC(=O)c3cccnc3)c2)o1,test_scaffolds
Cc1nc2cc(NC(C)C(=O)Nc3c(C)cccc3C)ccc2o1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1ccccc1O,test_scaffolds
CN(C(=O)CCc1ccco1)c1nc2ccccc2s1,test_scaffolds
O=C(NCC(CO)Cc1ccco1)Nc1ccccc1,test_scaffolds
C#Cc1cccc(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
COC(=O)C1CCCN1C(=O)Cc1coc2cc3c(cc12)CCC3,test_scaffolds
Cc1cc(Cn2cnc3c(cnn3-c3ccccc3)c2=O)no1,test_scaffolds
COc1ccc(NC(=O)c2ccc(C)nc2)cc1OC1CCCC1,test_scaffolds
N#Cc1ccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)cc1,test_scaffolds
CCc1ccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)cc1,test_scaffolds
O=C(Cc1ccsc1)Nc1cccc(N2CCCCC2=O)c1,test_scaffolds
CSc1ccccc1C(=O)Nc1cccc(N2CCCCC2=O)c1,test_scaffolds
COCc1cccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(N3CCCCC3=O)c2)on1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)cc1F,test_scaffolds
O=C(c1ccc(-n2ccnc2)nc1)N1CCC2CCCCC2C1,test_scaffolds
O=C(CCC1CCCO1)Nc1cccc(N2CCCCC2=O)c1,test_scaffolds
O=C(OCc1cc(Cl)c2c(c1)OCO2)c1ccccn1,test_scaffolds
COc1ccc(OC(=O)C2Cc3ccccc3S2)cc1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cccc(OCC(=O)OC)c1,test_scaffolds
Cc1cc(C)n(CC(=O)NCC(=O)Nc2c(C)cccc2C)n1,test_scaffolds
O=C(OCc1cc(Cl)c2c(c1)OCO2)c1cnccn1,test_scaffolds
Cc1cnc(C(=O)OCc2cc(Cl)c3c(c2)OCO3)cn1,test_scaffolds
CCNC(=O)C(C)NC(=O)C1Cc2ccc(C)cc2S1,test_scaffolds
COc1ccc(CNC(=O)NC(C)c2ccc(F)cc2F)cc1,test_scaffolds
Cc1ccc(C)c(C(C)NC(=O)C(C)NC(=O)c2ccco2)c1,test_scaffolds
CCC(C)NC(=O)c1ccccc1NC(=O)c1cccc2ncccc12,test_scaffolds
CC(Sc1ccccn1)c1nc(N)nc(N(C)C)n1,test_scaffolds
O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCOCC1,test_scaffolds
O=C(NCCCN1CCCC1=O)c1cc(-c2cccc(Cl)c2)[nH]n1,test_scaffolds
O=C(NCCCN1CCCC1=O)c1cc(-c2ccccc2Cl)[nH]n1,test_scaffolds
O=C(NCc1cccnc1)c1cc(-c2cccc(Cl)c2)[nH]n1,test_scaffolds
O=C(NCc1cccnc1)c1cc(-c2ccccc2Cl)[nH]n1,test_scaffolds
NC(=O)c1cc(Cl)ccc1OCC(=O)N1CCCC(C(N)=O)C1,test_scaffolds
Cc1ccc(F)cc1NC(=O)CN(C)S(=O)(=O)c1ccccc1,test_scaffolds
COc1ccc(NC(=O)c2ccc(CN3CCOC(C)C3)cc2)cn1,test_scaffolds
O=C(CSc1nnc2n1CCCCC2)NC1CC1,test_scaffolds
Cc1cccc(-n2nnnc2SCc2cccc(C#N)c2)c1,test_scaffolds
Cc1nc(NC(=O)CC2CCCC2)sc1-c1nccn1C(F)F,test_scaffolds
NC(=O)COC(=O)c1ccc(COc2ccc3ccccc3c2)o1,test_scaffolds
CC(C)c1nnc(NC(=O)Cn2ccccc2=O)s1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccncc1,test_scaffolds
Cc1ccc(Sc2ncccc2C(=O)N2CCNC(=O)C2)cc1C,test_scaffolds
O=C(Nc1ccccc1O)c1ccc(-n2cccn2)nc1,test_scaffolds
CC(=O)Nc1ccc(CNC(=O)Cc2ccccc2Cl)cc1,test_scaffolds
Cc1cc(COC(=O)c2nn(-c3ccccc3)c3c2CCC3)no1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3O)CC2=O)cc1F,test_scaffolds
CC(=O)Nc1ccc(Sc2ncccc2Cl)cc1,test_scaffolds
CC1CN(C(C)(C)CNC(=O)NCCc2ccccc2)CC(C)O1,test_scaffolds
O=C(Cn1cccn1)Nc1ccc(OCc2ccccc2)cc1,test_scaffolds
O=C1COc2cc(C(=O)OCCCOc3ccc(F)cc3)ccc2N1,test_scaffolds
Cc1cnc(C(=O)Nc2cnc(-c3ccccc3)nc2)cn1,test_scaffolds
N#Cc1c(F)cccc1N1CCC(C(=O)NCc2ccccc2)CC1,test_scaffolds
N#Cc1cccc(C(=O)Nc2nc(-c3ccc[nH]3)cs2)c1,test_scaffolds
O=C(Nc1nc(-c2ccc[nH]2)cs1)c1ccccc1F,test_scaffolds
FC(F)(F)c1ccc2c(-n3cc(-c4cnccn4)cn3)nccc2n1,test_scaffolds
CCCCCNC(=O)c1cnc2ccccn2c1=O,test_scaffolds
O=C(NCCCn1cnc2ccccc21)c1cc(-c2ccccc2)on1,test_scaffolds
CCc1nnc(NC(=O)Cn2ccccc2=O)s1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccc(-n3cncn3)cc2)c1C,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(OC)c(F)c2)cs1,test_scaffolds
O=S(=O)(NC1CCOc2ccccc21)c1ccccc1,test_scaffolds
O=C(NC1CC1)c1csc(CNCc2cncnc2)n1,test_scaffolds
CC(OC(=O)c1cn2ccccc2n1)C(=O)Nc1ccccc1C#N,test_scaffolds
CC(C)Cc1nnc(NC(=O)Cn2ccccc2=O)s1,test_scaffolds
CC(=O)Nc1ccc2nc(NC(=O)C3CC3C)sc2c1,test_scaffolds
CC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)c1ccccn1,test_scaffolds
c1ccc(CN2CCc3nc4ccncc4cc3C2)cc1,test_scaffolds
CCCCc1noc(CSc2cc(C(N)=O)c3ccccc3n2)n1,test_scaffolds
COCCCNC(=O)c1cc(C)nc2ccc(C)cc12,test_scaffolds
Cc1cc(S(=O)(=O)N(C)Cc2ccc3c(c2)OCO3)c(C)s1,test_scaffolds
CCN1CCc2c(c(N3CCCCC3)nc3n[nH]c(N)c23)C1,test_scaffolds
Cn1c(N)c(C(=O)c2cc3c(ccc4ccccc43)o2)c(=O)n(C)c1=O,test_scaffolds
COC(=O)CCCNC(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
CCN(Cc1ccc(OC)c(F)c1)C(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
O=C(NCCc1nnc2n1CCCCC2)c1ccsc1,test_scaffolds
Cc1nnc2n1-c1nnc(C)n1-c1sc3c(c1-2)CC(C)(C)N(C)C3,test_scaffolds
N#Cc1ccc(C(=O)Nc2nc(-c3ccc[nH]3)cs2)cc1,test_scaffolds
O=C(Nc1ccn(-c2ccccc2)n1)C1COc2ccccc2O1,test_scaffolds
Cc1ccc(NC(=O)c2c(C)noc2C(C)C)c(F)c1,test_scaffolds
CCSc1ccccc1C(=O)NCCn1c(C)nc2ccccc21,test_scaffolds
CC(C)c1cccc(NC(=O)CSc2n[nH]c(N)n2)c1,test_scaffolds
N#CC1(C(=O)OCC(=O)Nc2ccccc2O)CCCC1,test_scaffolds
COc1ccc(OCCN(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,test_scaffolds
N#Cc1ccc(NCCNC(=O)C2CCCCC2)nc1,test_scaffolds
Cc1ccc(Sc2ccc(S(N)(=O)=O)cn2)cc1,test_scaffolds
CC1(C(=O)NCCNc2ccc(C#N)cn2)CC1(Cl)Cl,test_scaffolds
CC(C)(CNC(=O)CSc1ccccc1)N1CCOCC1,test_scaffolds
O=C(Nc1ccccn1)c1cn(-c2ccccc2)nc1-c1ccccc1,test_scaffolds
COc1ccccc1CNC(=O)NCc1ccccc1F,test_scaffolds
O=C(NC1CCOc2ccccc21)c1ccc2c(c1)OCCCO2,test_scaffolds
COc1ccc(CCC(=O)NC2CCCc3c2cnn3C)cc1OC,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N2CCCC2Cc2ccccc2)c1C,test_scaffolds
CCc1ccc(NC(=O)c2snnc2CC)cc1,test_scaffolds
Cc1nc(-c2cc(C)n(CC(=O)NC3CCCCC3)c2C)cs1,test_scaffolds
N#Cc1cccc(NC(=O)c2cccnc2-n2cncn2)c1,test_scaffolds
CCc1ccccc1NC(=O)c1cccnc1-n1cncn1,test_scaffolds
COCC(=O)Nc1nc(-c2cc(C)ccc2OC)cs1,test_scaffolds
Cc1ccccc1CC(=O)NC1CCCc2c1cnn2C,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)c1ccc(OC(F)F)cc1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2ccc(OC)c(F)c2)cs1,test_scaffolds
CNC(=O)c1ccc(Sc2ccc(NC(C)=O)cc2)nc1,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)CCc1nc2ccccc2[nH]1,test_scaffolds
CN(C)C(CNC(=O)c1ccc(F)cc1)c1cccs1,test_scaffolds
CN(C)c1ccc(C(=O)NCCC(=O)N2CCCC2)cc1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)c2cc3ccccc3s2)c1,test_scaffolds
Cc1nc(C)c(C(=O)N2CCCC2C(=O)Nc2ccccc2)s1,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)c1cnn(C)c1-n1cccc1,test_scaffolds
Cc1cc(C)n(CCC(=O)NC2CCCc3c2cnn3C)n1,test_scaffolds
Cn1ccc(C(=O)N2CCCC2C(=O)Nc2ccccc2)cc1=O,test_scaffolds
N#Cc1ccccc1OCC(=O)N1CCC2(CC1)OCCO2,test_scaffolds
Cn1nc(C(=O)N2CCC3(CC2)OCCO3)c2ccccc2c1=O,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)C1(c2ccccc2)CCOCC1,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(=O)N1CCC2(CC1)OCCO2,test_scaffolds
CC(=O)c1cccc(OCC(=O)N2CCC3(CC2)OCCO3)c1,test_scaffolds
Cc1c(C(=O)NC2CCCc3c2cnn3C)cnn1-c1ccccn1,test_scaffolds
O=C(c1cc2c(s1)CCC2)N1CCC2(CC1)OCCO2,test_scaffolds
CN(C(=O)CCOc1ccc(F)cc1)c1nc2ccccc2s1,test_scaffolds
CC(C)c1cc(C(=O)N2CCC3(CC2)OCCO3)c2ccccc2n1,test_scaffolds
CCOc1cc(C#N)ccc1OCC(=O)N1CCC2(CC1)OCCO2,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)Cc1ccccc1F,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCOc2cccc(C)c2C)c1C,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)Cc1ccc(F)cc1,test_scaffolds
COc1ccc(CC(=O)NC2CCCc3c2cnn3C)cc1,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)c1cnccn1,test_scaffolds
Cc1ccc2nc(C)cc(C(=O)N3CCC4(CC3)OCCO4)c2c1,test_scaffolds
O=C(C(Cc1ccccc1)n1cnnn1)N1CCC2(CC1)OCCO2,test_scaffolds
CC1(C(=O)N2CCC3(CC2)OCCO3)Cc2ccccc2C(=O)O1,test_scaffolds
O=C(c1cccc2cn[nH]c12)N1CCC2(CC1)OCCO2,test_scaffolds
COc1ccccc1CC(=O)NC(C)c1cnn(C)c1C,test_scaffolds
O=C(Nc1ccccc1-n1cncn1)c1ccco1,test_scaffolds
Cc1ccccc1CC(=O)NC(C)c1cnn(C)c1C,test_scaffolds
COc1ccc(CC(=O)NC(C)c2cnn(C)c2C)cc1F,test_scaffolds
Cc1ccc(CC(=O)NC(C)c2cnn(C)c2C)cc1,test_scaffolds
Cc1c(C(C)NC(=O)CCc2nnc(-c3ccccc3)o2)cnn1C,test_scaffolds
Cc1ccc(C(=O)Nc2ccccc2-n2cncn2)o1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2cnn(C)c2C)c(OC)c1OC,test_scaffolds
O=C1CC(C(=O)OC2CCCCC2)c2ccccc2N1,test_scaffolds
O=C1CC(C(=O)Oc2ccc3ccccc3c2)c2ccccc2N1,test_scaffolds
Cc1c(C(C)NC(=O)CCc2nc3ccccc3[nH]2)cnn1C,test_scaffolds
O=C(Nc1ccccc1-n1cncn1)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
CC(C)c1csc(NC(=O)C2CC(=O)Nc3ccccc32)n1,test_scaffolds
O=C1CC(C(=O)N2CC(=O)Nc3ccccc32)c2ccccc2N1,test_scaffolds
Cc1nc2cc(F)ccc2cc1C(=O)NC(C)c1cnn(C)c1C,test_scaffolds
O=C(CC1C=CCC1)Nc1ccccc1-n1cncn1,test_scaffolds
Cc1noc(-c2ccc(C(=O)NC(C)c3cnn(C)c3C)cc2)n1,test_scaffolds
O=C(Nc1ccccc1-n1cncn1)c1cc(-c2ccccc2)on1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1cccs1,test_scaffolds
O=C(Nc1ccccc1-n1cncn1)c1cn(Cc2ccccc2)nn1,test_scaffolds
Cc1c(C(C)NC(=O)c2ccc(S(=O)(=O)N(C)C)o2)cnn1C,test_scaffolds
CN1C(=O)CC(C(=O)Nc2ccccc2-n2cncn2)c2ccccc21,test_scaffolds
c1ccc2[nH]c(C3CCCN(c4ncnc5ccccc45)C3)nc2c1,test_scaffolds
Cc1cc(C)c(C#N)c(NCc2ccc(-n3cccn3)nc2)n1,test_scaffolds
Cc1c(C(C)NC(=O)Cc2ccccc2F)cnn1C,test_scaffolds
Cc1c(C(C)NC(=O)Cc2cccc(C(F)(F)F)c2)cnn1C,test_scaffolds
Cc1c(C(C)NC(=O)Cc2ccc(Cl)c(Cl)c2)cnn1C,test_scaffolds
COc1cc(CC(=O)NC(C)c2cnn(C)c2C)cc(OC)c1OC,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccc(Cl)c(C(N)=O)c2)c1C,test_scaffolds
O=C(Nc1ccc(-n2ccnc2)nc1)c1ccc2c(c1)OCO2,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)N(Cc1ccccc1)C(C)C,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(-n2ccnc2)nc1,test_scaffolds
O=C(Nc1ccc(-n2ccnc2)nc1)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
O=C(Nc1cccnc1-n1cccn1)c1cccc(-n2cccc2)c1,test_scaffolds
CCN(C(=O)CCNC(=O)c1ccsc1)c1ccccc1,test_scaffolds
CC(C(=O)NCc1nnc2ccccn12)n1c(=O)oc2ccccc21,test_scaffolds
O=C(Nc1cccnc1-n1cccn1)c1ccc(-n2cncn2)cc1,test_scaffolds
COC(=O)c1n[nH]c2ccc(NC(=O)c3cccnc3)cc12,test_scaffolds
COC(=O)c1n[nH]c2ccc(NC(=O)Cc3ccc(F)cc3)cc12,test_scaffolds
Cc1sc(NC(=O)c2ccsc2)c(C#N)c1C,test_scaffolds
COC(=O)c1n[nH]c2ccc(NC(=O)Cc3ccccc3F)cc12,test_scaffolds
CC(=O)c1ccccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
Cc1cc(C)n(-c2ccccc2NC(=O)Cn2ccc(=O)[nH]c2=O)n1,test_scaffolds
COC(=O)c1n[nH]c2ccc(NC(=O)Cc3cccc(F)c3)cc12,test_scaffolds
COC(=O)c1n[nH]c2ccc(NC(=O)Cc3ccccc3OC)cc12,test_scaffolds
Cn1ccsc1=NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
Cc1cc(C)n(-c2ccccc2NC(=O)c2cccc(F)c2)n1,test_scaffolds
Cc1cc(C)n(-c2ccccc2NC(=O)c2ccc(C#N)cc2)n1,test_scaffolds
Cc1cc(C)n(-c2ccccc2NC(=O)c2ccccc2F)n1,test_scaffolds
Cc1cc(C)n(-c2ccccc2NC(=O)c2ccc(F)cc2)n1,test_scaffolds
Cc1cc(C)n(-c2ccccc2NC(=O)c2ccncc2)n1,test_scaffolds
COC(=O)c1n[nH]c2ccc(NC(=O)Cc3ccccc3C)cc12,test_scaffolds
COC(=O)c1ccc2c(=O)[nH]c(CSc3ccccn3)nc2c1,test_scaffolds
Cc1cc(C(C)NC(=O)CCc2nc(C(C)(C)C)no2)c(C)s1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NC(C)c2cc(C)sc2C)o1,test_scaffolds
CC(OC(=O)c1ccc(F)c(F)c1)C(=O)NCc1ccco1,test_scaffolds
COC(=O)c1n[nH]c2ccc(NC(=O)c3c(C)[nH]c4ccccc34)cc12,test_scaffolds
COC(=O)CC1C(=O)NCCN1C(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
Cc1nc(C)c(C(=O)Nc2ccc3c(c2)OCCCO3)s1,test_scaffolds
COc1cc(NC(=O)CCn2cncn2)ccc1N1CCCC1=O,test_scaffolds
O=C(Cn1nc2ccccn2c1=O)Nc1ccc2c(c1)OCCCO2,test_scaffolds
COC(=O)CC1C(=O)NCCN1C(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1cc(C(=O)NC(c2ccccc2)c2ccc3nc[nH]c3c2)on1,test_scaffolds
Cc1cccc2nc(C(=O)OC(C)C(=O)N(C)c3ccccc3)cn12,test_scaffolds
CC(Sc1ccc(C(F)(F)F)cn1)c1nc(N)nc(N(C)C)n1,test_scaffolds
CN(C)c1nc(N)nc(COC(=O)C2CCOCC2)n1,test_scaffolds
COc1ccc(-n2c(SCCCO)nc3ccccc32)cc1,test_scaffolds
CCc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1,test_scaffolds
O=C(Nc1cc(Cl)ccc1F)c1ccc(-n2cncn2)cc1,test_scaffolds
CC(=O)c1csc(NC(=O)CCC2Cc3ccccc3NC2=O)n1,test_scaffolds
O=C1NCc2cccc(NS(=O)(=O)c3ccccc3)c21,test_scaffolds
O=C(Cc1ccccc1)NCCC(=O)Nc1ccc(O)c2ccccc12,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccccc1O,test_scaffolds
Cc1nc(NC(=O)C2CC(=O)Nc3cc(F)ccc32)sc1C,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(C)cc1F,test_scaffolds
CC(C)Cc1noc(CSc2cc(C(N)=O)c3ccccc3n2)n1,test_scaffolds
COc1ccc(S(=O)(=O)NCC2CC2)cc1NC(C)=O,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)c1ccc(-c2ccc(Cl)cc2)o1,test_scaffolds
COc1ccc(C)cc1CC(=O)N(C)Cc1cnn(C)c1,test_scaffolds
CC(C)(C)c1cn2nc(N3CCNC(=O)C3)sc2n1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)c1c[nH]nc1-c1ccccc1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N3CCC(C)CC3)c3c(C)noc3n2)cc1,test_scaffolds
O=C(CCc1ccco1)Nc1ccc(N2CCCS2(=O)=O)cc1,test_scaffolds
O=C(Cc1ccc2c(c1)CCC2)Nc1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
COC(=O)C1(c2ccccc2)CCN(C(=O)c2cnccn2)CC1,test_scaffolds
COC(=O)C1(c2ccccc2)CCN(C(=O)c2ccc(C#N)cc2)CC1,test_scaffolds
N#Cc1cccnc1Sc1nc(C=Cc2cccs2)n[nH]1,test_scaffolds
O=C(NCc1ccccc1)NCc1cccc(C(F)(F)F)c1,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)C(CC(C)C)NC(N)=O)CC1,test_scaffolds
O=C(Nc1ccc(F)cc1F)c1cccc2ncccc12,test_scaffolds
CC(=O)Nc1ccc(CNC(=O)NCc2ccccc2)cc1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)s1,test_scaffolds
COc1ccc(C)cc1NC(=O)CCc1ccc2c(c1)OCCO2,test_scaffolds
O=c1c2sccc2ncn1Cc1cc(Cl)c2c(c1)OCO2,test_scaffolds
NC(=O)CCN(C(=O)c1cc2ccccc2s1)c1ccccc1,test_scaffolds
COC(=O)C1(c2ccccc2)CCN(C(=O)c2nccnc2N)CC1,test_scaffolds
C=CCNC(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
COC(=O)C1(c2ccccc2)CCN(C(=O)CCn2cncn2)CC1,test_scaffolds
O=S(=O)(Cc1ccc(F)cc1)NCc1cnn(-c2ccccc2)c1,test_scaffolds
O=C(Nc1ccc(N2CCCC2=O)cc1)C1COc2ccccc2O1,test_scaffolds
CN1CCN(C(=O)C2CC=CCC2)c2nc3ccccc3nc21,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)Nc1ccc(N2CCCCC2)nc1,test_scaffolds
CCOc1cc2c(cc1NC(=O)c1ccnc3ncnn13)OC(C)C2,test_scaffolds
CN(Cc1ccsc1)C(=O)c1cc(-c2cccc(Cl)c2)[nH]n1,test_scaffolds
CN(Cc1ccsc1)C(=O)c1cc(-c2ccc(F)cc2)[nH]n1,test_scaffolds
O=C(Nc1cccnc1)N1CCCC1c1ccccc1,test_scaffolds
N#Cc1cccc(NCc2nc(-c3cccs3)no2)c1,test_scaffolds
NC(=O)c1ccc(Sc2ccc(Cl)cc2)nc1,test_scaffolds
CC(=O)Nc1ccc(Sc2ccc(C(N)=O)cn2)cc1,test_scaffolds
CNC(=O)c1ccc(Sc2ccc(C)cc2)nc1,test_scaffolds
O=C(Nc1nc(-c2ccc[nH]2)cs1)c1cccc(Br)c1,test_scaffolds
CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)Cn1ccnc1,test_scaffolds
O=C1CCc2cc(C(=O)NCC3(c4ccccc4)CCC3)ccc2N1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NC(C)c2ccccc2F)c1,test_scaffolds
N#Cc1ccc(F)c(CN2CCN(C(=O)C3CCCO3)CC2)c1,test_scaffolds
COC(=O)c1sccc1NC(=O)N(C)Cc1ccc2c(c1)OCO2,test_scaffolds
COC(=O)c1ccc(CCNC(=O)c2nccnc2N)cc1,test_scaffolds
O=C(CN1CCN(C(=O)NCc2ccccc2)CC1)NC1CC1,test_scaffolds
COc1ccc(C(C)NC(=O)NCc2ccccc2)cc1F,test_scaffolds
COc1ccc(CNC(=O)NC(C)c2ccc(OC)c(F)c2)cc1,test_scaffolds
COC(=O)CC(NC(=O)c1ccccn1)c1cccs1,test_scaffolds
COC(=O)CC(NC(=O)c1ccc2[nH]cnc2c1)c1cccs1,test_scaffolds
COc1ccc(CCNC(=O)N2CCn3cccc3C2C)cc1OC,test_scaffolds
CC(=O)NC(C)C(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
CCCCC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
COC(=O)c1sccc1NC(=O)N1CCc2sccc2C1C,test_scaffolds
COC(=O)CC(NC(=O)c1cc(C)sc1C)c1cccs1,test_scaffolds
O=C(NCc1ccccc1)NC(CN1CCOCC1)c1ccccc1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N2CCn3cccc3C2C)c1C,test_scaffolds
COc1ncccc1CNC(=O)c1cccc(Nc2ncccn2)c1,test_scaffolds
CCOC(=O)N1CCC(NC(=O)NCC2CC2)CC1,test_scaffolds
O=C(NCc1ccccc1)NCc1ccc(C(F)(F)F)cc1,test_scaffolds
CCc1ccc(C(=O)Nc2ccc(NC(=O)NC3CC3)cc2)o1,test_scaffolds
Cc1noc(C)c1C(=O)N(Cc1cccc(Br)c1)C1CC1,test_scaffolds
O=C(NCc1ccccc1)NC1CCN(C(=O)c2ccccc2)CC1,test_scaffolds
CCc1ccc(C(=O)N2CCN(C(=O)c3ccccc3F)CC2)o1,test_scaffolds
COCCN(Cc1ccco1)C(=O)c1cc(-c2ccco2)[nH]n1,test_scaffolds
O=C(NCc1ccccc1)NCC1CN(Cc2ccccc2)CCO1,test_scaffolds
Cc1csc(CNC(=O)c2cc(-c3ccccc3Cl)[nH]n2)n1,test_scaffolds
COc1ccc(OC)c2c1CN(C(=O)NCc1ccccc1)CC2O,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)Cc1ccc(Cl)cc1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)Cc1ccc(F)cc1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)N(C)Cc1cccc(C#N)c1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)Cc1cccc(F)c1,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2cccc(C#N)c2)cc1F,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)N(C)Cc1cccc(C#N)c1,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2cccc(C#N)c2)n1C,test_scaffolds
Cc1cccc2c(=O)n(CC(=O)N(C)Cc3cccc(C#N)c3)cnc12,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)Cc1ccc(C(F)(F)F)cc1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)Cn1nc2ccccn2c1=O,test_scaffolds
CCOC(=O)N1CCCC(C(=O)N(C)Cc2cccc(C#N)c2)C1,test_scaffolds
CCc1ccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)o1,test_scaffolds
COc1ccccc1C(C)N(C)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
COc1ccccc1C(C)N(C)C(=O)Cn1nc2ccccn2c1=O,test_scaffolds
Cc1nnc(COC(=O)c2ccsc2-n2c(C)ccc2C)o1,test_scaffolds
CC1c2cccn2CCN1C(=O)CN(C)S(=O)(=O)c1ccccc1,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2ccc(C#N)cc2)cc1,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)Cc1ccc(F)cc1,test_scaffolds
CC(OC(=O)Cc1ccc(N2CCCC2=O)cc1)C(=O)NC1CC1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(C)c(F)c2)cc1,test_scaffolds
Cc1cc(COC(=O)Cc2ccc(N3CCCC3=O)cc2)no1,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)c1cc(-c2ccccc2)on1,test_scaffolds
Cn1cc(C(=O)OCC(=O)c2ccccc2Br)cn1,test_scaffolds
CC(OC(=O)c1ccsc1)C(=O)Nc1ccnn1C(C)C,test_scaffolds
CN(Cc1ccsc1)C(=O)COC(=O)c1cnn(C)c1,test_scaffolds
CCNC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1,test_scaffolds
O=C(NCCCn1cccn1)c1cc(-c2ccc(F)cc2)[nH]n1,test_scaffolds
CCc1ccc(C(=O)NCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)o1,test_scaffolds
CCCn1nnnc1COC(=O)c1cnn(-c2ccccc2)c1,test_scaffolds
Cc1ccc(C(NC(=O)C2CCCN(C(N)=O)C2)C2CC2)cc1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NC(c2ccc(C)cc2)C2CC2)o1,test_scaffolds
CCc1nc2ccccc2n1CC(=O)Nc1sccc1C#N,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(F)c(F)c2)s1,test_scaffolds
O=C(NCc1cccs1)c1cc(Cl)ccn1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1ccc(F)c(F)c1,test_scaffolds
CCc1ccc(C(=O)NCc2ccccc2Cn2cncn2)o1,test_scaffolds
CCc1ccc(C(=O)NC(C)c2ccc3c(c2)NC(=O)CO3)o1,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)Nc2ccc3[nH]c(C)cc3c2)c1,test_scaffolds
Cc1csc(CNC(=O)NCc2ccccc2)n1,test_scaffolds
O=C(Nc1ccccc1Cl)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CCC1CCCCN1C(=O)c1ccc(NC(=O)c2cccs2)cc1,test_scaffolds
CC(=O)N1CCN(C(=O)c2cccc(NC(=O)C3CC3)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2ccc(-n3cccn3)cc2)CC1,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2cccc(NC(=O)C3CC3)c2)CC1,test_scaffolds
CC(C)CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,test_scaffolds
COc1cc(NC(=O)c2cccc(NC(=O)C3CC3)c2)cc(OC)c1,test_scaffolds
O=C(NCCN1CCOCC1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CC(C)(CNC(=O)Cn1cccnc1=O)c1ccccc1,test_scaffolds
O=C(NCCc1ccccn1)c1ccc(-n2cccn2)cc1,test_scaffolds
Cc1cc(CN(C)C(=O)c2ccc(OCc3ccccc3)cc2)no1,test_scaffolds
Cc1cc(CN(C)C(=O)c2cccc(-n3cnnn3)c2)no1,test_scaffolds
Cc1cc(CN(C)C(=O)c2cccc(S(=O)(=O)NC3CC3)c2)no1,test_scaffolds
Cc1cc(CN(C)C(=O)c2cc(Cl)c3c(c2)OCCO3)no1,test_scaffolds
COc1cc(C(=O)N(C)Cc2cc(C)on2)cc2c1OCCO2,test_scaffolds
Cc1cc(CN(C)C(=O)c2ccc(-n3nccc3C)cc2)no1,test_scaffolds
Cc1cc(CN(C)C(=O)c2sc3ncn(C)c(=O)c3c2C)no1,test_scaffolds
Cc1cc(CN(C)C(=O)c2csc(-c3ccsc3)n2)no1,test_scaffolds
Cc1cc(CN(C)C(=O)c2cc3c(s2)CCCCC3)no1,test_scaffolds
Cc1cc(CN(C)C(=O)c2cc(C3CC3)nn2-c2ccccc2)no1,test_scaffolds
Cc1cc(CN(C)C(=O)c2nn(-c3ccccc3)nc2C)no1,test_scaffolds
CCCn1c(=O)n(CC(=O)N(C)Cc2cc(C)on2)c2ccccc21,test_scaffolds
Cc1cc(CN(C)C(=O)c2ccc3c(c2)CCC(=O)N3)no1,test_scaffolds
Cc1cc(CN(C)C(=O)c2sc(NC(=O)C(C)(C)C)cc2C)no1,test_scaffolds
Cc1cc(CN(C)C(=O)CN2C(=O)C(C)Oc3ccccc32)no1,test_scaffolds
Cc1cc(CN(C)C(=O)CN2C(=O)COc3ccc(Cl)cc32)no1,test_scaffolds
Cc1cc(CN(C)C(=O)c2ccc(Cn3cncn3)cc2)no1,test_scaffolds
Cc1cc(CN(C)C(=O)CCn2cnc3c(cnn3C)c2=O)no1,test_scaffolds
Cc1cc(CN(C)C(=O)CCc2nc(-c3ccccn3)no2)no1,test_scaffolds
Cc1cc(CN(C)C(=O)COc2ccccc2-c2ccccc2)no1,test_scaffolds
COc1cccc2cc(C(C)NC(=O)C3CC3C)oc12,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)N2CCOCC2C)c1,test_scaffolds
NC(=O)N1CCCC(C(=O)NCC2CCCC2)C1,test_scaffolds
N#CCc1c(C#N)c(N)nc(NCCc2c[nH]c3ccccc23)c1C#N,test_scaffolds
Cc1cc(CSc2nnc(-c3cccs3)n2CC(N)=O)on1,test_scaffolds
O=C(NC1CCCC(C(F)(F)F)C1)c1ccc[nH]c1=O,test_scaffolds
Cc1ccc2cc(C(=O)Nc3ccc(F)c(C(N)=O)c3)c(C)nc2c1,test_scaffolds
CC(C)(C)c1noc(CCC(=O)Nc2ccc3c(c2)CCC(=O)N3)n1,test_scaffolds
O=C(NCc1ccco1)C1CC2CCCC(C1)C2=O,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2ccc(OCC(F)(F)F)cc2)c1,test_scaffolds
CCC1c2ccsc2CCN1S(=O)(=O)N1CCCCCC1,test_scaffolds
CC1CN(S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)CCO1,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)NCC(C)N2CCOCC2)c1,test_scaffolds
CC(=O)c1csc(NC(=O)C2CC3CCCC(C2)C3=O)n1,test_scaffolds
CCC(C)C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
Cc1cc(C(=O)CSc2ncccc2Cl)c(C)[nH]1,test_scaffolds
O=C(NCC1Cc2ccccc2O1)C1(c2ccccc2)CCOCC1,test_scaffolds
Cc1cc(C(=O)NCC2Cc3ccccc3O2)c(C)n1-c1cccnc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
Cc1cc(C(=O)NC(C2CC2)C2CC2)c2c(C)nn(C)c2n1,test_scaffolds
COc1ccc(NC(=O)CCn2cncn2)cc1OC,test_scaffolds
COc1ccccc1C(=O)Nc1n[nH]c(-c2ccccc2)n1,test_scaffolds
O=C(Cc1csc(-c2ccccn2)n1)Nc1cnc2ccccc2c1,test_scaffolds
CCOC(=O)CCC(=O)Nc1cnc2ccccc2c1,test_scaffolds
COc1cc(OC)c(NC(=O)CCn2cncn2)cc1Cl,test_scaffolds
C#Cc1cccc(NC(=O)CCOc2ccccc2)c1,test_scaffolds
COc1ccc(C(NC(=O)Cn2ccc(=O)[nH]c2=O)C(C)C)cc1,test_scaffolds
CC(C)C(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1,test_scaffolds
CC(C)C(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(F)cc1,test_scaffolds
CC(C)C(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(Cl)cc1,test_scaffolds
CCCN(CC1CC1)C(=O)c1ccc2c(c1)OCC(=O)N2,test_scaffolds
COc1ccc(CC(=O)N2CCN(C(=O)C3CC3)CC2)c(OC)c1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1cccs1,test_scaffolds
CC(NC(=O)COc1ccccc1)C(=O)Nc1ccccc1N(C)C,test_scaffolds
COC(=O)C1(NC(=O)Cc2ccsc2)CCCCC1,test_scaffolds
O=C(c1ccc2ccccc2c1)N1CCN(Cc2cscn2)CC1,test_scaffolds
Nc1nccnc1C(=O)N1CCN(C(=O)C2CC2)CC1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)c2ccc(-n3cnnn3)cc2)n1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3oc(C)nc3c2)c2c(C)nn(C)c2n1,test_scaffolds
Cc1ccc(CN(C)C(=O)CCNC(=O)c2ccc(F)cc2F)o1,test_scaffolds
COC(=O)C1(NC(=O)Cn2c(=O)cnc3ccccc32)CCCCC1,test_scaffolds
COC(=O)C1(NC(=O)C2CC(=O)N(C3CCCC3)C2)CCCCC1,test_scaffolds
O=C(CCc1cccnc1)Nc1cccc(Cn2ccnc2)c1,test_scaffolds
COC(=O)C1(NC(=O)c2ccc(Cn3cncn3)cc2)CCCCC1,test_scaffolds
Cc1nc(C)c(C(=O)Nc2cccc(Cn3ccnc3)c2)s1,test_scaffolds
Cc1cccc(C(=O)Nc2cccc(Cn3ccnc3)c2)n1,test_scaffolds
CC(C)CCC(C)NC(=O)c1cccc2cccnc12,test_scaffolds
O=C(Nc1snnc1C(=O)N1CCOCC1)N1CCOCC1,test_scaffolds
O=C(NCCc1cccs1)c1ccc(F)c(F)c1,test_scaffolds
O=C(NCCC(=O)N1CCC2CCCCC2C1)c1ccsc1,test_scaffolds
COC(=O)c1cccc2c1CCCN2C(=O)c1ccccc1F,test_scaffolds
COC(=O)c1cccc2c1CCCN2C(=O)c1ccccc1,test_scaffolds
COC(=O)c1cccc2c1CCCN2C(=O)c1ccc(C#N)cc1,test_scaffolds
COC(=O)c1cccc2c1CCCN2C(=O)CC1CC2CCC1C2,test_scaffolds
COC(=O)c1cccc2c1CCCN2C(=O)c1cccc(C#N)c1,test_scaffolds
COCc1ccc(C(=O)N2CCCc3c(C(=O)OC)cccc32)cc1,test_scaffolds
COC(=O)c1cccc2c1CCCN2C(=O)C1(C)CC1(Cl)Cl,test_scaffolds
COc1ccc(CNC(=O)COC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
O=C(CN1CCN(C(=O)c2ccc3c(c2)CCC3)CC1)N1CCCC1,test_scaffolds
CNc1snc(C)c1C(=O)NC(C)c1cc2cccc(OC)c2o1,test_scaffolds
CN(Cc1ccccc1F)C(=O)COC(=O)c1cc(Cl)c[nH]1,test_scaffolds
CNC(=O)CNC(=O)c1cc(C)nc2ccccc12,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(C(=O)c2cc(C)no2)CC1,test_scaffolds
O=C1COc2ccc(-c3csc(-c4ccco4)n3)cc2N1,test_scaffolds
CN(C)S(=O)(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CC(Cc1ccco1)NC(=O)c1cc(-c2cccc(Cl)c2)[nH]n1,test_scaffolds
CC(Cc1ccco1)NC(=O)c1cc(-c2ccccc2Cl)[nH]n1,test_scaffolds
CC(NC(=O)c1cccc(NC(=O)C2CCCO2)c1)c1ccncc1,test_scaffolds
O=C(c1ccccc1)N1CCN(CC(O)c2ccc(F)cc2)CC1,test_scaffolds
Cc1cc(C)cc(C(=O)N2CCN(C(=O)c3ccc(C)o3)CC2)c1,test_scaffolds
Cc1cc2ncn(CC(=O)NCc3cccs3)c2cc1C,test_scaffolds
COc1ccc(C(N)=O)c(OCCOc2ccc(F)cc2)c1,test_scaffolds
Cc1cc(C)c(C)c(OC(=O)Cn2cccc(C(F)(F)F)c2=O)c1,test_scaffolds
OC(Cn1c(-c2cscn2)nc2ccccc21)c1ccc(F)cc1,test_scaffolds
COCCOc1cc(NC(=O)c2cccc3cn[nH]c23)ccc1OC,test_scaffolds
COc1ccc(CNC(=O)NCCc2cn3ccccc3n2)cc1,test_scaffolds
N#CCCN1CCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
Cc1ccoc1C(=O)N1CCN(C(=O)c2cccc(F)c2)CC1,test_scaffolds
Cc1ccccc1CN1CCN(CC(C#N)CCC#N)CC1,test_scaffolds
N#CCCC(C#N)CN1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
O=C(NCC(CO)Cc1ccco1)Nc1ccccc1F,test_scaffolds
O=C(Nc1ccc(Cl)cc1)NC1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
COc1ccccc1NC(=O)NC1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCN(C(=O)c3ccoc3)CC2)cc1,test_scaffolds
CC(=O)NC(C(=O)N1CCN(C(=O)c2ccoc2)CC1)C(C)C,test_scaffolds
N#Cc1ccnc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)c1,test_scaffolds
COc1ccc(NC(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc1,test_scaffolds
O=C(Nc1ccccc1)N(Cc1ccccc1)C1CC1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)N(Cc2ccccc2)C2CC2)cc1,test_scaffolds
O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
COc1ccccc1OCC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CCc1ccc(OCC(=O)N2CCN(C(=O)c3ccoc3)CC2)cc1,test_scaffolds
Cc1cc2n(CC(O)c3ccccc3)c(=O)c3ccccc3n2n1,test_scaffolds
O=C(NCCC1CCCO1)Nc1cccc(Cl)c1,test_scaffolds
COc1ccccc1NC(=O)NCCC1CCCO1,test_scaffolds
O=C(NCCC1CCCO1)Nc1ccccc1F,test_scaffolds
COc1ccc(NC(=O)NCCC2CCCO2)cc1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)c3ccoc3)CC2)on1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCCC2CCCO2)cc1,test_scaffolds
O=C(c1ccoc1)N1CCN(C(=O)c2ccc3c(c2)CCCC3)CC1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CCc1nnsc1C(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CC(C)C(=O)Nc1cccc(CNC(=O)NCc2ccccc2)c1,test_scaffolds
Cn1cc(C(=O)N2CCN(C(=O)c3cc4ccccc4o3)CC2)cn1,test_scaffolds
N#Cc1ncn(Cc2nc3ccccc3n2C(F)F)n1,test_scaffolds
C=CCNC(=O)C(C)Sc1nnc(N(C(C)=O)C2CC2)s1,test_scaffolds
Cc1ccc(C(=O)NC2CCN(C(=O)C(C)C)CC2)o1,test_scaffolds
CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
COC(CNC(=O)Nc1ccc(F)cc1)c1ccccc1,test_scaffolds
COc1ccccc1NC(=O)NCC(OC)c1ccccc1,test_scaffolds
Cc1ccoc1C(=O)N1CCCC1c1ccncc1,test_scaffolds
COc1ccc(NC(=O)NCC(OC)c2ccccc2)cc1,test_scaffolds
COC(CNC(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1,test_scaffolds
COC(CNC(=O)Nc1ccc(C(C)=O)cc1)c1ccccc1,test_scaffolds
Fc1ccc(C(CNc2nc3ccccc3o2)N2CCOCC2)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)OC(F)(F)O2)c1cnc2ccccn2c1=O,test_scaffolds
CC(=O)N1CCC(C(=O)NCC2(c3ccccc3)CCCCC2)CC1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCC1(c2ccccc2)CCCCC1,test_scaffolds
CC(=O)Nc1ccc(CNc2ncnc3c2oc2ccccc23)cc1,test_scaffolds
COc1cccc(-c2noc(Cn3nnc4ccccc4c3=O)n2)c1,test_scaffolds
Cc1ccc(-c2noc(Cn3nnc4ccccc4c3=O)n2)cc1,test_scaffolds
COc1ccc(-c2noc(Cn3nnc4ccccc4c3=O)n2)cc1,test_scaffolds
O=C(NC1CCCCCC1)c1cn(Cc2ccccc2)nn1,test_scaffolds
O=C(NC1CCCCC1)c1cn(Cc2ccccc2)nn1,test_scaffolds
C#CCNC(=O)c1sc2nc(C)cc(C)c2c1C,test_scaffolds
CC1Oc2ccccc2N(CC(=O)NCCC(=O)N2CCCC2)C1=O,test_scaffolds
Cc1nc(-c2ccccc2)sc1C(=O)NC(C)c1cccnc1,test_scaffolds
Nc1nc(SCC2CCCO2)nc2sccc12,test_scaffolds
O=C(Cc1ccsc1)OCc1cc(Cl)c2c(c1)OCCO2,test_scaffolds
CC(=O)c1csc(NC(=O)CCCSc2ccccc2)n1,test_scaffolds
CC(=O)c1csc(NC(=O)CCCc2cccs2)n1,test_scaffolds
OC(COCc1ccccc1)Cn1cnc2cc(F)c(F)cc21,test_scaffolds
OC(COCc1ccccc1F)Cn1cnc2cc(F)c(F)cc21,test_scaffolds
OC(COCc1cccs1)Cn1cnc2cc(F)c(F)cc21,test_scaffolds
COc1ccc(COCC(O)Cn2cnc3cc(F)c(F)cc32)cc1,test_scaffolds
COc1ccccc1COCC(O)Cn1cnc2cc(F)c(F)cc21,test_scaffolds
CCC(NC(=O)CCC(=O)c1cc(C)sc1C)c1ccc(C)cc1,test_scaffolds
CC(NC(=O)C1Cc2cc(Cl)ccc2O1)c1ccco1,test_scaffolds
CC(C(=O)Nc1ccc(Br)cc1)N1CCOCC1,test_scaffolds
CC(=O)c1ccc(C(=O)OCC(=O)NCc2cccs2)s1,test_scaffolds
CNC(=O)CNC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
CNC(=O)CNC(=O)c1ccc(OCc2noc(C)n2)cc1,test_scaffolds
CNC(=O)CNC(=O)c1occc1-c1ccccc1,test_scaffolds
NS(=O)(=O)c1cccc(CNC(=O)c2cc3c(s2)CCC3)c1,test_scaffolds
Cc1ccc(C(=O)NCc2cccc(S(N)(=O)=O)c2)n1C,test_scaffolds
CCC(C(=O)NCc1cccc(S(N)(=O)=O)c1)c1ccccc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1cccc(S(N)(=O)=O)c1,test_scaffolds
COc1cccc(CC(=O)NCc2cccc(S(N)(=O)=O)c2)c1,test_scaffolds
CCOC(=O)COc1cccc(NC(=O)C2COCCO2)c1,test_scaffolds
COCc1ccc(CNC(=O)C2CCCN(C(N)=O)C2)cc1,test_scaffolds
COCc1ccc(CNC(=O)c2ccn(-c3ccc(F)cc3)n2)cc1,test_scaffolds
CCn1cnnc1-c1cccc(NC(=O)c2ccc(C)o2)c1,test_scaffolds
CCn1cnnc1-c1cccc(NC(=O)C2CCOCC2)c1,test_scaffolds
CCn1cnnc1-c1cccc(NC(=O)c2cc(Cl)c[nH]2)c1,test_scaffolds
CCc1nnsc1C(=O)Nc1cccc(-c2nncn2CC)c1,test_scaffolds
CCn1cnnc1-c1cccc(NC(=O)c2ccc(C)n2C)c1,test_scaffolds
Cc1ccc(OCCC(=O)N2CCN(Cc3ccccc3)CC2)cc1,test_scaffolds
CCn1cnnc1-c1cccc(NC(=O)c2ccc3c(c2)CCO3)c1,test_scaffolds
CCn1cnnc1-c1cccc(NC(=O)c2ccco2)c1,test_scaffolds
COc1ccc(CN(C(=O)c2cc(C)oc2C)C2CC2)c(OC)c1,test_scaffolds
Cc1ccc(CN(C(=O)c2ccc(=O)n(C)n2)C2CC2)cc1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)C1CCCN(S(C)(=O)=O)C1,test_scaffolds
CNc1snc(C)c1C(=O)N1CCN(C(=O)CC(C)(C)C)CC1,test_scaffolds
CC(C(=O)Nc1ccc(NC(=O)C2CCOCC2)cc1)n1cncn1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NC(C)Cc2cccs2)o1,test_scaffolds
Cc1cc(C(=O)NC(C)Cc2ccco2)c2c(=O)[nH]n(C)c2n1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NC(C)Cc2ccco2)o1,test_scaffolds
CNC(=O)C1CCCCN1C(=O)c1ccn(-c2ccccc2)n1,test_scaffolds
CNC(=O)C1CCCCN1C(=O)c1ccn(-c2ccc(F)cc2)n1,test_scaffolds
O=C(Nc1ccc2oc(C3CC3)nc2c1)c1c[nH]c2ccccc2c1=O,test_scaffolds
COCc1ccccc1CNC(=O)Cc1cccc(F)c1,test_scaffolds
COCc1ccccc1CNC(=O)Cc1ccccc1Cl,test_scaffolds
COCc1ccccc1CNC(=O)Cc1ccccc1OC,test_scaffolds
Cc1ccc2cc(C(=O)N(C)Cc3cnn(C)c3)c(C)nc2c1,test_scaffolds
COCc1ccccc1CNC(=O)Cc1ccccc1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N(C)Cc2cnn(C)c2)o1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)CCc1nc(-c2ccccn2)no1,test_scaffolds
COCc1ccccc1CNC(=O)Cc1cccc(C(F)(F)F)c1,test_scaffolds
COCc1ccccc1CNC(=O)Cc1ccccc1F,test_scaffolds
NC(=O)Cc1ccc(NC(=O)CCOc2cccc(Cl)c2)cc1,test_scaffolds
CC(=O)NC(CC(=O)Nc1cnn(C)c1)c1ccccc1,test_scaffolds
COCc1ccccc1CNC(=O)Cc1ccccc1C,test_scaffolds
Cc1sc2ncnc(SCC(=O)Nc3cnn(C)c3)c2c1C,test_scaffolds
Cn1cc(NC(=O)CC(NC(N)=O)c2ccc(Cl)cc2)cn1,test_scaffolds
COc1ccc(CCC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CCn1c(SCC(=O)Nc2cnn(C)c2)nnc1-c1cccs1,test_scaffolds
CCn1c(SCC(=O)Nc2cnn(C)c2)nnc1-c1ccco1,test_scaffolds
Cn1cc(NC(=O)CC(NC(N)=O)c2ccccc2Cl)cn1,test_scaffolds
COCc1ccccc1CNC(=O)c1cc(Br)c[nH]1,test_scaffolds
COCc1ccccc1CNC(=O)c1ccc(C)n1C,test_scaffolds
CNS(=O)(=O)c1ccc(CCC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
Cn1cc(NC(=O)Cn2c(=O)cnc3ccccc32)cn1,test_scaffolds
COCc1ccccc1CNC(=O)Cc1c(C)nn(C)c1C,test_scaffolds
COCc1ccccc1CNC(=O)Cc1ccc(C)c(OC)c1,test_scaffolds
Cn1cc(NC(=O)Cc2csc(NC(=O)c3cccs3)n2)cn1,test_scaffolds
Cc1nc(-c2c[nH]c(C(=O)Nc3cnn(C)c3)c2)cs1,test_scaffolds
Cn1cc(NC(=O)Cc2coc(-c3ccccc3)n2)cn1,test_scaffolds
COc1cccc(CCC(=O)Nc2cnn(C)c2)c1,test_scaffolds
Cn1cc(NC(=O)c2csc3ccccc23)cn1,test_scaffolds
Cn1cc(NC(=O)CC(NC(N)=O)c2ccccc2)cn1,test_scaffolds
Cn1cc(NC(=O)Cn2cnc3c(cnn3C)c2=O)cn1,test_scaffolds
Cc1sc(-n2cccc2)c(C(=O)Nc2cnn(C)c2)c1C,test_scaffolds
O=C1NC(c2ccccc2OCc2ccccn2)Nc2ccccc21,test_scaffolds
CN1c2ccccc2C(=O)NC1c1ccccc1OCc1ccccn1,test_scaffolds
Cn1cc(NC(=O)Cc2csc(NC(=O)c3ccccc3)n2)cn1,test_scaffolds
CN1C(=O)c2ccccc2NC1c1ccccc1OCc1ccccn1,test_scaffolds
Cc1cccc(C2(C(=O)Nc3cnn(C)c3)CCC2)c1,test_scaffolds
Cn1cc(NC(=O)C2(c3cccc(Cl)c3)CCC2)cn1,test_scaffolds
Cn1cc(NC(=O)COc2ccc(Oc3ccccn3)cc2)cn1,test_scaffolds
COc1cc(F)ccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
Cn1cc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cn1,test_scaffolds
Cn1cc(NC(=O)CCc2ccc(Cl)cc2Cl)cn1,test_scaffolds
Cn1cc(NC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)cn1,test_scaffolds
Cn1cc(NC(=O)C2CCN(C(=O)c3ccsc3)CC2)cn1,test_scaffolds
COCCN1C(=O)c2ccccc2NC1c1sccc1C,test_scaffolds
Cn1cc(NC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cn1,test_scaffolds
COCCN1C(=O)c2ccccc2NC1c1ccc(C)s1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)Nc3cnn(C)c3)cn2)n1,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)Nc2cnn(C)c2)c1,test_scaffolds
COc1cc(F)ccc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
COc1ccc(-n2nnc(C(=O)Nc3cnn(C)c3)c2C)cc1,test_scaffolds
COc1cc(F)ccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
Cc1cccc(C(CC(=O)Nc2cnn(C)c2)NC(N)=O)c1,test_scaffolds
Cc1ccccc1C(CC(=O)Nc1cnn(C)c1)NC(N)=O,test_scaffolds
Cn1cc(NC(=O)CC(NC(N)=O)c2ccccc2F)cn1,test_scaffolds
O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(-n2cccn2)cc1,test_scaffolds
Cn1cc(NC(=O)Cc2ccc(-c3ccccc3)cc2)cn1,test_scaffolds
Cc1nnc(COC(=O)Cn2cnc3ccccc3c2=O)o1,test_scaffolds
C=CCN(Cc1ccccc1)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
COc1cc(F)ccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
COc1cc(F)ccc1NC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O,test_scaffolds
COc1ccc(CCC(=O)N2CCOc3ccccc32)cc1OC,test_scaffolds
CC(C)CCCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
CC(C)CCCNC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
COCCNC(=O)C1CCCN(C(=O)c2ccco2)C1,test_scaffolds
N#CCn1c(CN2CCOCC2)nc2ccccc2c1=O,test_scaffolds
N#Cc1c(N)nc2sc(C(N)=O)c(N)c2c1-c1cccs1,test_scaffolds
O=C(OC1CCCCC1)c1ccc(=O)n(CCOc2ccccc2)n1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)N2CCOCC2)n(C)c1,test_scaffolds
CSc1cccc(Nc2cc(C)nc3ncnn23)c1,test_scaffolds
Cc1ccc(C(N)=O)c(OCC(=O)N2CC(C)CC(C)C2)c1,test_scaffolds
O=C(NCc1ccccn1)C1CCCN(C(=O)c2ccco2)C1,test_scaffolds
CCOCCCNC(=O)C1CCCN(C(=O)c2ccco2)C1,test_scaffolds
Cc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1C,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(C(C)C)s2)c(C)c1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(F)c(F)c2)s1,test_scaffolds
CC(C)c1nnc(NC(=O)CCc2nc3ccccc3s2)s1,test_scaffolds
COc1cc(C(=O)Nc2nnc(C(C)C)s2)cc(OC)c1C,test_scaffolds
CC(C)c1nnc(NC(=O)c2cc(Cl)c3c(c2)OCCO3)s1,test_scaffolds
Cn1cc(C(=O)NCC2(c3ccccc3)CC2)cn1,test_scaffolds
O=C(CN1CCCCCC1=O)NCC1(c2ccccc2)CC1,test_scaffolds
O=C(CCn1cncn1)NCC1(c2ccccc2)CC1,test_scaffolds
CC(C)C(=O)NCC(c1cccs1)N1CCOCC1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)Nc1cccc(C(=O)N(C)C)c1,test_scaffolds
CCC(=O)NCC(c1cccs1)N1CCOCC1,test_scaffolds
CC1=C(C)C(=O)NC(Nc2nc(C)c3cc(C)cc(C)c3n2)N1,test_scaffolds
NC(=O)c1cccc(CNC(=O)Cc2cccc(F)c2)c1,test_scaffolds
COc1ccccc1CC(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
NC(=O)c1cccc(CNC(=O)Cc2c[nH]c3ccccc23)c1,test_scaffolds
NC(=O)c1cccc(CNC(=O)Cc2c(F)cccc2Cl)c1,test_scaffolds
NC(=O)c1cccc(CNC(=O)Cc2ccc(Cl)cc2Cl)c1,test_scaffolds
COc1ccc(CC(=O)NCc2cccc(C(N)=O)c2)cc1OC,test_scaffolds
NC(=O)c1cccc(CNC(=O)Cc2cccc(C(F)(F)F)c2)c1,test_scaffolds
NC(=O)c1cccc(CNC(=O)Cc2ccc(Br)cc2)c1,test_scaffolds
Cc1ccccc1CC(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
NC(=O)c1cccc(CNC(=O)Cc2ccc(OC(F)F)cc2)c1,test_scaffolds
Cc1ccc(CC(=O)NCc2cccc(C(N)=O)c2)cc1,test_scaffolds
NC(=O)c1cccc(CNC(=O)c2cc(Cl)c[nH]2)c1,test_scaffolds
NC(=O)c1cccc(CNC(=O)Cc2ccc(C(F)(F)F)cc2)c1,test_scaffolds
NC(=O)c1cccc(CNC(=O)CCc2ccc3c(c2)OCO3)c1,test_scaffolds
CC(C)=CC1C(C(=O)NCc2cccc(C(N)=O)c2)C1(C)C,test_scaffolds
CCC(C(=O)NCc1cccc(C(N)=O)c1)c1ccccc1,test_scaffolds
COCc1cccc(NC(=O)CCn2cncn2)c1,test_scaffolds
COCc1cccc(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
Cc1nc(-c2ccc(F)cc2)cc(N2CCN(CCO)CC2)n1,test_scaffolds
Cc1nc(-c2ccccc2F)cc(N2CCN(CCO)CC2)n1,test_scaffolds
CS(=O)(=O)c1ccc(CC(=O)NCCN2CCOCC2)cc1,test_scaffolds
O=C(CCc1nc2ccccc2[nH]1)N1CCN(c2cnccn2)CC1,test_scaffolds
O=C(CCn1cncn1)N1CCN(c2cnccn2)CC1,test_scaffolds
O=C(c1cccc2cn[nH]c12)N1CCN(c2cnccn2)CC1,test_scaffolds
c1coc(-c2nc(CSc3nnc(C4CC4)n3C3CC3)cs2)c1,test_scaffolds
O=C(N1CCOCC1)N1CCN(CC(O)c2ccc(F)cc2)CC1,test_scaffolds
O=C(CSc1cc(Cl)ccc1Cl)NCCN1CCOCC1,test_scaffolds
N#Cc1c(N)nc2c(c1N)CC(=O)N2c1ccc(SC(F)F)cc1,test_scaffolds
Nc1nc(SCc2coc(-c3ccc(F)cc3)n2)n[nH]1,test_scaffolds
Cc1ccc(-c2nc(CSc3n[nH]c(N)n3)co2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)c(Cl)c1,test_scaffolds
O=C1CN(S(=O)(=O)Cc2ccc(F)cc2)CCN1,test_scaffolds
O=C(CNC(=O)c1cc(C2CC2)on1)OCc1ccccc1,test_scaffolds
Cc1noc(COC(=O)Cc2csc(-c3ccccc3)n2)n1,test_scaffolds
COC(=O)CC1C(=O)NCCN1S(=O)(=O)Cc1ccc(F)cc1,test_scaffolds
CC(NS(=O)(=O)Cc1ccc(F)cc1)c1cccnc1,test_scaffolds
Cc1nnc(Sc2nc3ccccc3s2)s1,test_scaffolds
NC(=O)CSc1nnc(Sc2nc3ccccc3s2)s1,test_scaffolds
O=S(=O)(Cc1ccc(F)cc1)N1CCCC1c1ccccc1,test_scaffolds
O=S(=O)(Cc1ccccc1)N1CCCC1c1ccc(F)cc1,test_scaffolds
COc1cccc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1,test_scaffolds
CC(CC(=O)NCc1ccccn1)NC(=O)c1ccccc1,test_scaffolds
CC(=O)NC(C)C(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NC(C)c2ccncc2)cc1C,test_scaffolds
CCCC(C)NC(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12,test_scaffolds
COCC(C)NC(=O)c1sc2nc(C)cc(C)c2c1C,test_scaffolds
COCC(C)NC(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12,test_scaffolds
COCC(C)NC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
COCC(C)NC(=O)c1cccnc1Sc1cc(C)ccc1C,test_scaffolds
COCC(C)NC(=O)c1sc(C)nc1-c1ccccc1,test_scaffolds
Cc1ccn2cc(C(=O)N3CCc4sccc4C3C)nc2c1,test_scaffolds
Cc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1F,test_scaffolds
CCOC(=O)N1CCC(NC(=O)CCc2cc3ccccc3o2)CC1,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)Cn2ccccc2=O)cc1,test_scaffolds
CCCCN(CC)c1nc(N)c2c(N)nc(OCC)cc2c1C#N,test_scaffolds
COc1ccc(CN(C)C(=O)c2cnc3c(cnn3C(C)C)c2)cc1,test_scaffolds
C#CCNC(=O)C1CCCN1S(=O)(=O)c1ccccc1F,test_scaffolds
C#CCNC(=O)c1sc(C)nc1-c1ccccc1,test_scaffolds
Cc1ccsc1C(=O)NCC(c1cccs1)N1CCOCC1,test_scaffolds
O=C(Cn1ccccc1=O)NCCc1ccccc1F,test_scaffolds
CC(CCc1ccco1)NC(=O)C(C)NC(=O)c1ccco1,test_scaffolds
CC(CCc1ccco1)NC(=O)c1c[nH]nc1-c1ccc(Cl)cc1,test_scaffolds
CC(CCc1ccco1)NC(=O)c1c[nH]nc1-c1ccc(F)cc1,test_scaffolds
CCCNC(=O)CNC(=O)C1Cc2ccccc2S1,test_scaffolds
CCCNC(=O)CNC(=O)C1Cc2ccc(C)cc2S1,test_scaffolds
Cc1nc(C(=O)NC(C)c2cccnc2)nn1-c1ccc(Cl)cc1,test_scaffolds
CC(NC(=O)c1cnc2c(cnn2C(C)C)c1)c1cccnc1,test_scaffolds
CC(C)CN1CCOC(CNC(=O)c2csc3ccccc23)C1,test_scaffolds
Cc1nc(COC(=O)Cc2ccsc2)nc2ccccc12,test_scaffolds
COc1ccc(C)cc1CCNC(=O)C1CCCO1,test_scaffolds
COc1ccc(C)cc1CCNC(=O)Cn1ccccc1=O,test_scaffolds
COc1ccc(CN2CCN(C(=O)C(C)NC(C)=O)CC2)cc1,test_scaffolds
Cc1cc(C(=O)CCC(=O)NC2CCCCC2)c(C)s1,test_scaffolds
Cn1ccnc1SCc1coc(-c2ccc(F)cc2)n1,test_scaffolds
O=C(Nc1ccccc1)C1CCCN(C(=O)C2CCCO2)C1,test_scaffolds
O=C(NCCc1cc(Cl)c2c(c1)OCCO2)C1CCCO1,test_scaffolds
O=C(CSc1nnnn1Cc1cccs1)NC1CC1,test_scaffolds
CC(=O)NC(C)C(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1,test_scaffolds
CC(=O)NC(C)C(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1ccc(-c2nnc(CCC(=O)NC(C)c3ccccn3)o2)cc1,test_scaffolds
Cc1c(C(=O)NC(C)c2ccccn2)sc2ccccc12,test_scaffolds
Cc1nc(-c2ccsc2)sc1C(=O)NC(C)c1ccccn1,test_scaffolds
CC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccccn1,test_scaffolds
CC(NC(=O)CCCc1nc(-c2ccccc2)no1)c1ccccn1,test_scaffolds
CC1Oc2ccccc2N(CCC(=O)NC(C)c2ccccn2)C1=O,test_scaffolds
CC(NC(=O)CNC(=O)COc1ccccc1)c1ccccn1,test_scaffolds
CC(NC(=O)CCc1ccc2c(c1)OCO2)c1ccccn1,test_scaffolds
CC(NC(=O)c1cnn(Cc2ccccc2Cl)c1)c1ccccn1,test_scaffolds
CC(C)c1noc2ncc(C(=O)NC(C)c3ccccn3)cc12,test_scaffolds
CC(CC(=O)NC(C)c1ccccn1)NC(=O)c1ccccc1,test_scaffolds
O=C(CN1CCCc2ccccc21)NCCCN1CCCC1=O,test_scaffolds
CC(NC(=O)CCNC(=O)NC1CCCCC1)c1ccccn1,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CC(C)OC(C)C2)cc1C,test_scaffolds
Cc1cccc(NC(=O)C(C)N2CC(C)OC(C)C2)c1C,test_scaffolds
CC(=O)c1oc2ccccc2c1NC(=O)C(C)N1CC(C)OC(C)C1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)C(C)N2CC(C)OC(C)C2)c1,test_scaffolds
Cc1cc(C)c(NC(=O)C(C)N2CC(C)OC(C)C2)c(Cl)c1,test_scaffolds
CNC(=O)c1cccc(NC(=O)C(C)N2CC(C)OC(C)C2)c1,test_scaffolds
COc1ccc(NC(=O)C(C)N2CC(C)OC(C)C2)c(OC)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CC(C)OC(C)C2)c(F)c1,test_scaffolds
CSc1ccc(NC(=O)C(C)N2CC(C)OC(C)C2)cc1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccccc2S(C)(=O)=O)CC(C)O1,test_scaffolds
CC1CN(C(C)C(=O)N(CCC#N)c2ccc(F)cc2)CC(C)O1,test_scaffolds
Cc1cc(C)cc(N(CCC#N)C(=O)C(C)N2CC(C)OC(C)C2)c1,test_scaffolds
Cc1ccc(N(CCC#N)C(=O)C(C)N2CC(C)OC(C)C2)cc1,test_scaffolds
CSc1cccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
Cn1ccnc1SCC(=O)NCc1cccs1,test_scaffolds
COc1cccc(CNC(=O)Cc2ccccc2C)c1,test_scaffolds
COc1cccc(CNC(=O)Cc2ccc(OC(F)F)cc2)c1,test_scaffolds
COc1cccc(CNC(=O)CCC(=O)c2cc(C)sc2C)c1,test_scaffolds
COc1ccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c(OC)c1,test_scaffolds
CCCNC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
CCCNC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2,test_scaffolds
CCC1CCCCN1S(=O)(=O)c1c(C)noc1C,test_scaffolds
O=S(=O)(NCCc1ccccn1)c1ccc2c(c1)CCC2,test_scaffolds
Cc1nc(COc2ccc(C(=O)NCCC(C)C)cc2)no1,test_scaffolds
Cc1nc(COc2ccc(C(=O)N3CCC(C)CC3)cc2)no1,test_scaffolds
CC(NC(=O)C1(C)CC1(Cl)Cl)c1ccccc1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)N2CC(C)OC(C)C2)n(C)c1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)N2CCCC2)n(C)c1,test_scaffolds
CC(=O)NC(CC(=O)NCCc1ccccn1)c1ccc(C)cc1,test_scaffolds
Cc1cc(C(=O)NC2CCCCC2C)c(C)n1Cc1ccco1,test_scaffolds
CC(Sc1ccccc1)C(=O)NCc1nnc2n1CCCCC2,test_scaffolds
CC(=O)NC(C)C(=O)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
Cc1ccc(CCC2CCN(C(=O)C(C)NC(N)=O)CC2)cc1,test_scaffolds
CC(=O)NC(C)C(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(NCC(=O)N1CCCC1)c1ccc2noc(-c3ccccc3)c2c1,test_scaffolds
CC(=O)NC(C)C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
Cc1csc(=O)n1CCC(=O)Nc1nnc(C2CC2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)Cn2nnc3ccccc3c2=O)s1,test_scaffolds
O=C(COc1cccc(Cl)c1)NC(C1CC1)C1CC1,test_scaffolds
CC(C)(C)C(=O)NCCCC(=O)Nc1cccc2cccnc12,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(CNC(C)=O)cc2)s1,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(O)CN1CC(C)OC(C)C1,test_scaffolds
Cc1noc(COC(=O)CCc2nc(-c3ccccc3)no2)n1,test_scaffolds
Cc1noc(COC(=O)Cc2csc(N3CCCC3=O)n2)n1,test_scaffolds
CCc1ccc(CN(C)C(=O)Cc2ccc(NC(C)=O)cc2)cc1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NC(C)c2ccccc2F)n(C)c1,test_scaffolds
Cc1ccc(CN(C)C(=O)CC(C)NC(=O)c2ccccc2)o1,test_scaffolds
CC(=O)NCc1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
Cc1ccc(CCC(=O)N2CCCC2c2nnc3ccccn23)cc1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1ccccc1C(F)(F)F,test_scaffolds
Cc1nc(C)c(C(=O)OCc2csc(-c3ccco3)n2)s1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
CC(NC(=O)c1ccc(CN2CCCC2=O)cc1)c1cccs1,test_scaffolds
O=C(CNC(=O)c1ccccc1)OCc1csc(-c2ccco2)n1,test_scaffolds
CS(=O)(=O)N1CCCN(c2ncnc3ccsc23)CC1,test_scaffolds
COc1ccc(Cl)cc1CN(C)C(=O)Cc1c(C)nn(C)c1C,test_scaffolds
CC(=O)NCCNC(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
Cc1nc(C)c(-c2nnc(SC3CCCCNC3=O)o2)s1,test_scaffolds
CCCc1cc(C(=O)OCc2cc(=O)n(C)c(=O)n2C)[nH]n1,test_scaffolds
CC(C)n1ncc2cc(NC(=O)CCn3cncn3)cnc21,test_scaffolds
CC(NC(=O)c1ccc(C(F)(F)F)nc1)c1ccco1,test_scaffolds
CC(C)NC(=O)C(Cc1ccccc1)n1cnnn1,test_scaffolds
CC(NC(=O)c1occc1-c1ccccc1)c1ccco1,test_scaffolds
O=C(Nc1cccc2ncccc12)c1cc(-c2ccco2)on1,test_scaffolds
O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cc(C2CC2)on1,test_scaffolds
O=c1n(CC(O)COc2ccc(Cl)cc2)nnn1-c1ccccc1,test_scaffolds
CCOCCCNC(=O)c1c(-n2cccc2)sc(C)c1C,test_scaffolds
CCCNC(=O)C1CCCN1S(=O)(=O)c1ccccc1F,test_scaffolds
CC(CCc1ccco1)NC(=O)C1Cc2ccccc2S1,test_scaffolds
CC(CCc1ccco1)NC(=O)CCn1cnc2sccc2c1=O,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)C2CC2(Cl)Cl)cc1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1ccccc1C(F)(F)F,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NCc1ccccc1Cl,test_scaffolds
Cc1cccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)n1,test_scaffolds
COc1cccc(OCCNc2ncccc2C#N)c1,test_scaffolds
COc1cccc(OCCNc2ncccc2C(N)=O)c1,test_scaffolds
COc1cccc(OCCNc2ccc(C#N)cn2)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCOCC2)cc1Cl,test_scaffolds
CC(C(=O)Nc1ccccc1Br)N1CCOCC1,test_scaffolds
Cc1cc(C(=O)CSc2nc3ccc(Cl)cc3[nH]2)c(C)n1C,test_scaffolds
COc1ccc2cc(CNC(=O)CN3CCOCC3)ccc2c1,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CC(C(=O)Nc1ccc(Cl)c(Cl)c1)N1CCOCC1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)C(C)N1CCOCC1,test_scaffolds
Cc1cc(NC(=O)C(C)N2CCOCC2)ccc1Br,test_scaffolds
CCc1cccc(C)c1NC(=O)C(C)N1CCOCC1,test_scaffolds
Cc1cc(C)cc(NC(=O)C(C)N2CCOCC2)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCOCC2)c(F)c1,test_scaffolds
CCc1ccccc1NC(=O)C(C)N1CCOCC1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)C(C)N2CCOCC2)c1,test_scaffolds
CSc1ccc(NC(=O)C(C)N2CCOCC2)cc1,test_scaffolds
CC(C)OC(=O)c1ccc(NC(=O)C(C)N2CCOCC2)cc1,test_scaffolds
CC(C(=O)Nc1ccccc1S(C)(=O)=O)N1CCOCC1,test_scaffolds
COc1ccccc1N(CCC#N)C(=O)C(C)N1CCOCC1,test_scaffolds
Cc1cc(C)cc(N(CCC#N)C(=O)C(C)N2CCOCC2)c1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2cccc(C)c2C)CC1,test_scaffolds
Cn1c(NCC(C)(C)c2ccccc2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
Cc1cc(CN(C)c2ncnc3c2cnn3C)no1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(OC)cc2OC)cs1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(CNC(C)=O)cc2)cs1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)N(C)Cc2cccc(F)c2)n(C)c1,test_scaffolds
Cc1c(C(=O)N2CCCC2c2ccccc2)[nH]c2c1C(=O)CCC2,test_scaffolds
Cc1ccn2cc(C(=O)N3CCCC3c3ccncc3)nc2c1,test_scaffolds
CCC(NC(=O)Cc1ccccc1OC)c1ccc(OC)cc1,test_scaffolds
CC(C)CNC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
OC(COCc1ccco1)CN1CCN(c2ccccc2)CC1,test_scaffolds
CCC(NC(=O)Cc1ccccc1C)c1ccc(OC)cc1,test_scaffolds
CC(C)CCC(C)NC(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
CCOC(=O)N1CCN(C(C)C(=O)Nc2ccc(C)c(C)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(C(C)C(=O)Nc2cccc(C)c2C)CC1,test_scaffolds
CC(C)(CNC(=O)CSc1ccc(F)cc1)N1CCOCC1,test_scaffolds
Cc1cnc(NC(=O)c2cccc3cn[nH]c23)s1,test_scaffolds
COc1cc(OC)cc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1,test_scaffolds
CCOC(=O)N1CCN(C(C)C(=O)Nc2cc(F)ccc2C)CC1,test_scaffolds
CCOC(=O)N1CCN(C(C)C(=O)Nc2cc(C)cc(C)c2)CC1,test_scaffolds
N#Cc1ccnc(N2CCN(c3nc4ccccc4o3)CC2)c1,test_scaffolds
O=C(CCn1cncn1)Nc1ccc(Cl)cc1Cl,test_scaffolds
CC(Sc1ccccc1)C(=O)NCCc1cn2ccccc2n1,test_scaffolds
CC(C)CNC(=O)C(Cc1ccccc1)n1cnnn1,test_scaffolds
COc1ccc(OC)c(NC(=O)CCn2cncn2)c1,test_scaffolds
O=C(NCCc1cn2ccccc2n1)c1cc(Cl)c[nH]1,test_scaffolds
Cc1ccc(C)c(NC(=O)C(C)N2CCN(C(=O)CC(C)C)CC2)c1,test_scaffolds
CC(NC(=O)NCc1ccccc1)c1ccc(S(N)(=O)=O)cc1,test_scaffolds
O=C(CN1CCOCC1)N1CCN(C(=O)NCc2ccccc2)CC1,test_scaffolds
Cc1cccc(NC(=O)NC2CCN(C(=O)c3ccoc3)CC2)c1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1cnc2ccccc2c1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCCC1c1ccc(F)cc1,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2ccc(F)cc2)cc1,test_scaffolds
O=C(c1ccccc1F)N1CCCC1c1ccc(F)cc1,test_scaffolds
Cc1ccc(C(=O)N2CCCC2c2ccc(F)cc2)cc1,test_scaffolds
O=C(c1cccc(F)c1)N1CCCC1c1ccc(F)cc1,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2ccc(F)cc2)cc1OC,test_scaffolds
Cc1ccc(CNC(=O)C(C)NC(=O)c2ccco2)cc1F,test_scaffolds
Cc1ccnc(NC(=O)C2CCN(c3ccc4nnnn4n3)CC2)c1,test_scaffolds
COc1cc(NC(=O)CCn2cncn2)c(OC)cc1Cl,test_scaffolds
O=C(c1ccc(F)c(F)c1)N1CCCC1c1ccc(F)cc1,test_scaffolds
CC(=O)NCc1ccc(C(=O)N2CCCC2c2ccc(F)cc2)cc1,test_scaffolds
CC1CCC(Nc2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1,test_scaffolds
Cc1ccc(C(=O)NCCc2nnc3ccccn23)s1,test_scaffolds
CC(=O)Nc1ccc(CNC(=O)c2cc(-c3ccc(C)cc3)n[nH]2)cc1,test_scaffolds
COc1ccc(CCC(=O)Nc2nc(C3CC3)cs2)cc1OC,test_scaffolds
CCc1cc(C(=O)Nc2nc(C3CC3)cs2)sc1C,test_scaffolds
O=C(CN1C(=O)COc2ccccc21)Nc1nc(C2CC2)cs1,test_scaffolds
CC(NC(=O)c1ccccc1Cl)C(=O)Nc1nc(C2CC2)cs1,test_scaffolds
Cc1ccsc1C(=O)Nc1nc(C2CC2)cs1,test_scaffolds
O=C(CCc1ccccc1)Nc1nc(C2CC2)cs1,test_scaffolds
O=C(Nc1nc(C2CC2)cs1)C1CCCN1C(=O)c1cccs1,test_scaffolds
O=C(CCc1ccccc1F)Nc1nc(C2CC2)cs1,test_scaffolds
O=C(CCc1ccc(F)cc1)Nc1nc(C2CC2)cs1,test_scaffolds
O=C(CN1C(=O)CSc2ccccc21)Nc1nc(C2CC2)cs1,test_scaffolds
O=C(NC1CCCCCC1)c1cc(N2CCCC2)ccn1,test_scaffolds
O=C(CN1C(=O)CCOc2ccccc21)Nc1nc(C2CC2)cs1,test_scaffolds
Cc1ccccc1SCC(=O)NCCN1CCOCC1,test_scaffolds
CC(=O)NC(CC(=O)Nc1nc(C2CC2)cs1)c1ccccc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)Nc1nc(C2CC2)cs1,test_scaffolds
CC1Oc2ccccc2N(CC(=O)Nc2nc(C3CC3)cs2)C1=O,test_scaffolds
O=C(Nc1nc(C2CC2)cs1)c1cc(Cl)ccn1,test_scaffolds
O=C(Nc1nc(C2CC2)cs1)c1occc1-c1ccccc1,test_scaffolds
O=C(Nc1cccc(CNc2ncccn2)c1)c1ccco1,test_scaffolds
FC(F)(F)c1ccc(NCc2ccccc2Cn2cncn2)nc1,test_scaffolds
Cc1cc(C)nc(NCc2cccc(NC(=O)c3ccco3)c2)n1,test_scaffolds
Cn1c(NCC(O)c2ccccc2F)c(C#N)c(=O)n(C)c1=O,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1-n1cnnn1,test_scaffolds
CCC(CC)c1nnc(NC(=O)C2Cc3ccccc3S2)s1,test_scaffolds
Cc1ccc(C(NC(=O)CCn2cncn2)C2CC2)cc1,test_scaffolds
Cc1cccc(C(=O)NCc2ccc(S(=O)(=O)N(C)C)s2)n1,test_scaffolds
CC(NC(=O)Cn1ccccc1=O)c1ccc2c(c1)OCO2,test_scaffolds
CC(NC(=O)COc1cccc2cccnc12)C1CC1,test_scaffolds
Cc1n[nH]c(SCc2coc(-c3ccc(F)cc3)n2)n1,test_scaffolds
CNC(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
O=C(CCn1cncn1)Nc1cccc2cn[nH]c12,test_scaffolds
Cc1cccc(C(=O)N(Cc2c(C)noc2C)c2ccccc2)n1,test_scaffolds
O=C(Cc1cnn(-c2ccccc2)c1)N1CCN(C(=O)C2CC2)CC1,test_scaffolds
O=C(C1CC1)N1CCN(C(=O)C2(c3ccccc3)CCC2)CC1,test_scaffolds
CC1CCN(C(=O)C(C)Oc2ccc(Cl)cc2C(N)=O)CC1,test_scaffolds
O=C(c1cccc2cn[nH]c12)N1CCN(C(=O)C2CC2)CC1,test_scaffolds
Cn1cnc2c1c(=O)n(CCCSc1ccccn1)c(=O)n2C,test_scaffolds
COc1cccc(OCc2nnc(SCc3cc(C)no3)n2N)c1,test_scaffolds
CCc1nc2ccccc2n1CC(=O)NC(C)C1CC1,test_scaffolds
CCN(C(=O)c1ccco1)c1nc2ccccc2s1,test_scaffolds
CC(NC(=O)c1ccc2c(c1)OCC(=O)N2)C1CC1,test_scaffolds
CCn1ncc2c(C(=O)NC(C)C3CC3)cc(-c3cccs3)nc21,test_scaffolds
CC1CC(=O)c2c(OCC(=O)NCc3ccco3)ccc(Cl)c21,test_scaffolds
CCOCCCNC(=O)c1cnc2ccccn2c1=O,test_scaffolds
CC(NC(=O)CNc1cccc(C(F)(F)F)c1)c1ccco1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)N(C)Cc2ccc(C)cc2C)n(C)c1,test_scaffolds
CNC(=O)CNC(=O)c1c(-n2cccc2)sc(C)c1C,test_scaffolds
CNC(=O)CNC(=O)c1ccccc1SCc1noc(C)n1,test_scaffolds
Cc1nc(CSc2nc(N)c(C#N)cc2C#N)cs1,test_scaffolds
CN(C)C(CNC(=O)c1ccccc1C(F)(F)F)c1cccs1,test_scaffolds
COc1cc(NCC(=O)NC(C)c2ccco2)c(OC)cc1Cl,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(F)cc2F)cc1OC,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(C)cc2C)cc1OC,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cccc(C#N)c2)cc1OC,test_scaffolds
O=C(c1cccc2cn[nH]c12)N1CC=C(c2c[nH]c3ncccc23)CC1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)N(C)C(C)c1ccccc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(F)c(F)c2)cc1OC,test_scaffolds
CC(c1ccccc1)N(C)C(=O)Cc1csc(-c2ccccn2)n1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)c1cc(Br)c[nH]1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)c1cc2c([nH]c1=O)CCCC2=O,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NCC(=O)NC(C)c1ccco1,test_scaffolds
CCS(=O)(=O)c1ccc(NCC(=O)NC(C)c2ccco2)cc1,test_scaffolds
NC(=O)c1ccc(C(=O)NC(Cc2ccccc2)c2ccccc2)cc1,test_scaffolds
CNC(=O)c1cccc(CNC(=O)Cc2ccc(C)cc2)c1,test_scaffolds
CNC(=O)c1cccc(CNC(=O)c2cc(Br)c[nH]2)c1,test_scaffolds
CC1CCC(N(C)C(=O)Cn2c(=O)cnc3ccccc32)CC1,test_scaffolds
CC1CCC(N(C)C(=O)c2ccc(Cn3cncn3)cc2)CC1,test_scaffolds
CCN(Cc1cccs1)C(=O)COc1ccc2ccc(=O)oc2c1,test_scaffolds
COc1ccc(C)cc1CCNCc1ccncc1,test_scaffolds
COc1ccc(C)cc1CCNCc1cnn(-c2ccccc2)n1,test_scaffolds
O=C(NCCOc1ccccc1)c1ccc(-n2cnnn2)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCCOc2ccccc2)c1C,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NCCOc2ccccc2)n(C)c1,test_scaffolds
CCNC(=O)COc1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
CN(C)C(=O)COc1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
CN(C)C(=O)COc1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1ccc(OCC(=O)N(C)C)cc1,test_scaffolds
O=C(COc1ccccc1)Nc1ccc(N2CCCC2)cn1,test_scaffolds
Cc1cc(OCC(=O)Nc2ccc(N3CCCC3)cn2)no1,test_scaffolds
Cc1cc(C(C)(C)C)cc(C)c1NC(=O)CN1CCOCC1,test_scaffolds
O=S(=O)(c1ccc(NCC2CCCO2)nc1)N1CCCC1,test_scaffolds
COCCNc1nc(-c2cccc(C(F)(F)F)c2)cs1,test_scaffolds
COCCNc1nc(-c2ccc(SC)cc2)cs1,test_scaffolds
CNc1nc(-c2cccc(C(F)(F)F)c2)cs1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cn2)cn1,test_scaffolds
Cc1nc(C2CC2)nc2sc(C(=O)Nc3ccccn3)c(C)c12,test_scaffolds
COc1ncccc1C(=O)Nc1ccc(N2CCCC2)cn1,test_scaffolds
CC1Oc2c(C(=O)NCc3nnc4n3CCCCC4)cccc2C1C,test_scaffolds
O=S(=O)(NCCn1ccnc1)c1ccc2c(c1)CCCC2,test_scaffolds
CS(=O)(=O)NC1CCN(S(=O)(=O)N2CCCCCC2)CC1,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(=O)NCc1sccc1C,test_scaffolds
Cc1ccsc1CNC(=O)COc1ccccc1Cl,test_scaffolds
COc1ccccc1OCC(=O)NCc1sccc1C,test_scaffolds
Cc1ccsc1CNC(=O)COc1cccc(F)c1,test_scaffolds
Cc1ccsc1CNC(=O)c1ccc2[nH]cnc2c1,test_scaffolds
CCC(CC)NC(=O)c1ccc2cc(OC)ccc2n1,test_scaffolds
CCC(CC)NC(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12,test_scaffolds
O=C(NCCCOCc1ccccc1)C1COc2ccccc2C1,test_scaffolds
CCNC(=O)C(C)NC(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
CCNC(=O)C(C)NC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
CCNC(=O)C(C)NC(=O)c1cc2ccc(F)cc2nc1C,test_scaffolds
CCNC(=O)C(C)NC(=O)c1sc2nc(C)cc(C)c2c1C,test_scaffolds
CCNC(=O)C(C)NC(=O)c1sc(C)nc1-c1ccccc1,test_scaffolds
COc1cc2c(cc1OC)C1Cc3cc(OC)c(OC)cc3C(C2)N1,test_scaffolds
O=C1COc2ccc(NS(=O)(=O)c3cccs3)cc2N1,test_scaffolds
COc1cc(OC)c(C(=O)NCCc2cccs2)cc1OC,test_scaffolds
CCOc1cc(C(=O)NCCc2cccs2)ccc1OC,test_scaffolds
O=C(c1ccc(CSc2ncnc3ccccc23)cc1)N1CCCC1,test_scaffolds
Cc1noc(C)c1C(=O)OCc1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
CC(NC(=O)CNc1cccc(S(C)(=O)=O)c1)c1ccco1,test_scaffolds
CC(NC(=O)CNc1ccc(Cl)c(C(N)=O)c1)c1ccco1,test_scaffolds
CC(NC(=O)CNc1cc(S(C)(=O)=O)ccc1F)c1ccco1,test_scaffolds
Cc1cc(C(=O)NCc2ccco2)c(C)n1C1CC1,test_scaffolds
CC(NC(=O)CNc1cccc(-c2nnnn2C)c1)c1ccccc1,test_scaffolds
Cc1c(C(=O)NCC2CCCO2)sc2nc3n(c(=O)c12)CCC3,test_scaffolds
O=C(NCc1cccnc1)c1c(-n2cccc2)sc2c1CCCC2,test_scaffolds
NC(=O)C1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
Cc1nc(-c2ccccn2)sc1C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CCOCCCNC(=O)c1c(C)oc2nc[nH]c(=O)c12,test_scaffolds
CCOCCCNC(=O)c1c(C)oc2ncn(C)c(=O)c12,test_scaffolds
Cc1occc1C(=O)N1CCCCCC1c1cccn1C,test_scaffolds
Cc1oc2nc[nH]c(=O)c2c1C(=O)NCCCOC(C)C,test_scaffolds
Cc1cc(C(=O)N2CCCCCC2c2cccn2C)c(C)o1,test_scaffolds
Cc1oc2ncn(C)c(=O)c2c1C(=O)NCCCOC(C)C,test_scaffolds
O=C(Cc1ccsc1)Nc1nc(-c2ccc[nH]2)cs1,test_scaffolds
C#CCNC(=O)c1cc(C(C)C)nc2ccccc12,test_scaffolds
Cc1sc2ncn(CCC(=O)N(C)C(C)C3CC3)c(=O)c2c1C,test_scaffolds
Cc1cc(C(=O)NCCC2=CCCCC2)c(C)n1C1CC1,test_scaffolds
Cc1ccsc1CNC(=O)CC1CC2CCC1C2,test_scaffolds
Cc1cc(C(=O)NCc2sccc2C)c(C)s1,test_scaffolds
Cc1ccsc1CNC(=O)c1sc2ncn(C)c(=O)c2c1C,test_scaffolds
Cc1ccsc1CNC(=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)NCCCN3CCOCC3)cc2)n1,test_scaffolds
Cc1ccsc1CNC(=O)Cc1c(C)nn(C)c1C,test_scaffolds
Cc1ccsc1CNC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O,test_scaffolds
O=C(Nc1nccs1)c1cccnc1N1CCCC1,test_scaffolds
Cc1ccsc1CNC(=O)C1CC(=O)Nc2cc(F)ccc21,test_scaffolds
Cc1csc(NC(=O)c2cccnc2N2CCCC2)n1,test_scaffolds
C=CCNC(=O)c1ccccc1NCc1nc(-c2cccs2)no1,test_scaffolds
Cc1cc(C)c(C)c(OC(=O)c2nc3nccc(C)n3n2)c1,test_scaffolds
Cc1cc(C)c(C)c(OC(=O)c2nc3nc(C)cc(C)n3n2)c1,test_scaffolds
COc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1OC,test_scaffolds
CC(NC(=O)CNc1ccc(C(N)=O)c(Cl)c1)c1ccco1,test_scaffolds
CN(C)C(=O)c1ccccc1NCc1nc(-c2cccs2)no1,test_scaffolds
CC(NC(=O)CNc1ccccc1C(=O)N(C)C)c1ccco1,test_scaffolds
CC(NC(=O)CNc1cc(Cl)ccc1C(N)=O)c1ccco1,test_scaffolds
Cn1ccnc1SCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CN1CCc2nc(NC(=O)c3ccc4nccnc4c3)sc2C1,test_scaffolds
Cc1ccc(OCC(=O)N2CCN(C(=O)c3ccoc3)CC2)cc1,test_scaffolds
CNC(=O)CN1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
COc1ccc(-c2noc(CN3CCOC(C)C3)n2)cc1,test_scaffolds
COc1ccc(-c2noc(CN3CCOC(C)C3)n2)cc1OC,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccccc2C(C)C)CCO1,test_scaffolds
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCOC(C)C1,test_scaffolds
CCN(Cc1cccs1)C(=O)C1CC(=O)Nc2cc(F)ccc21,test_scaffolds
COc1ccc(C)cc1CCNC(=O)CCc1c(C)noc1C,test_scaffolds
O=C(c1ccno1)N1CCN(Cc2ccccc2)CC1,test_scaffolds
COc1ccc2nc(C)c(C(=O)Nc3ccc(F)cc3F)cc2c1,test_scaffolds
COc1ccc(C2CCCN2S(=O)(=O)Cc2ccccc2)cc1,test_scaffolds
CCOc1ccc(CC(=O)Nc2nc3c(s2)CCC3)cc1,test_scaffolds
CN(Cc1ccccc1N1CCCC1)S(=O)(=O)Cc1ccccc1,test_scaffolds
O=C(CCCn1c(=O)oc2ccccc21)Nc1nc2c(s1)CCC2,test_scaffolds
CCc1nc2ccccc2n1CC(=O)Nc1nc2c(s1)CCC2,test_scaffolds
Cc1cc(C(=O)Nc2nc3c(s2)CCC3)c2c(C)noc2n1,test_scaffolds
O=C(Cc1cnn(-c2ccccc2)c1)Nc1nc2c(s1)CCC2,test_scaffolds
CC(NC(=O)c1occc1-c1ccccc1)C1CC1,test_scaffolds
CC(C)(CNC(=O)c1cc2ccccc2o1)N1CCOCC1,test_scaffolds
CCOc1ncccc1C(=O)NCC1(N2CCOCC2)CCCCC1,test_scaffolds
CC(C)(CNC(=O)Cc1ccccc1F)N1CCOCC1,test_scaffolds
CSc1ccccc1C(=O)NCC(c1cccs1)N(C)C,test_scaffolds
CN(c1ccc(S(=O)(=O)N2CCOCC2)cn1)C1CCCCC1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1C,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CC(C(=O)Nc1ccc(F)cc1F)N1CCOCC1,test_scaffolds
CC(C(=O)Nc1nnc(C2CCCCC2)s1)N1CCOCC1,test_scaffolds
CN(C)C(CNC(=O)c1cc(F)c(F)cc1Cl)c1cccs1,test_scaffolds
CN(C)S(=O)(=O)c1cccc(COC(=O)c2cccnc2N)c1,test_scaffolds
CC(C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCOCC1,test_scaffolds
COCC(C)NC(=O)CN1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
Cc1nc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)sc1C,test_scaffolds
N#CCCN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1,test_scaffolds
Cc1cccc(C)c1NC(=O)C(C)OC(=O)c1ccc2cn[nH]c2c1,test_scaffolds
COCc1ccccc1CNC(=O)Cc1ccc(F)cc1,test_scaffolds
COCC(C)NC(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
COCc1ccccc1CNC(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
COCc1ccccc1CNC(=O)c1cc2c([nH]c1=O)CCCC2=O,test_scaffolds
COCc1ccccc1CNC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)c1cc(F)ccc1C,test_scaffolds
COc1ccccc1C(C)NC(=O)Cc1c(C)nn(C)c1C,test_scaffolds
COc1ccc(OC)c(CN(C(=O)c2cc(C)oc2C)C2CC2)c1,test_scaffolds
CC(NC(=O)c1cc(C2CC2)on1)c1cccs1,test_scaffolds
Cc1cc(C)cc(OCc2nnc(SCc3cc(C)no3)n2N)c1,test_scaffolds
COC(=O)c1ccc(C(=O)NC(C)c2cccs2)nc1,test_scaffolds
COc1ccc(OC)c(CN(C(=O)c2ccoc2)C2CC2)c1,test_scaffolds
Cc1cc(COC(=O)CCNC(=O)c2ccccc2C)on1,test_scaffolds
COc1ccccc1CCNC(=O)c1cc(C2CC2)on1,test_scaffolds
NC(=O)c1cccc(CNC(=O)Cc2ccc(F)cc2)c1,test_scaffolds
NC(=O)c1cccc(CNC(=O)c2cc3c(s2)CCC3)c1,test_scaffolds
Cc1nn(C)c2ncc(C(=O)NCc3cccc(C(N)=O)c3)cc12,test_scaffolds
NC(=O)c1cccc(CNC(=O)C2CC2(Cl)Cl)c1,test_scaffolds
NC(=O)c1cccc(CNC(=O)Cn2nc3ccccn3c2=O)c1,test_scaffolds
O=c1cc(CSc2ccc(C(F)(F)F)cn2)nc2ccccn12,test_scaffolds
Cc1ccc(C)c(OCCCn2nnn(-c3cccs3)c2=O)c1,test_scaffolds
N#Cc1cccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1,test_scaffolds
O=C(Cc1ccc2c(c1)CCC2)N1CCN(c2cnccn2)CC1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)CN1CCOC(C)C1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2cnccn2)CC1,test_scaffolds
O=C(c1cnc2n(c1=O)CCS2)N1CCN(c2cnccn2)CC1,test_scaffolds
CC1CN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)CCO1,test_scaffolds
CCn1c(C)cc(C(=O)N2CCN(c3cnccn3)CC2)c1C,test_scaffolds
CC1CN(Cc2nc3c(oc4ccccc43)c(=O)[nH]2)CCO1,test_scaffolds
COc1cccc(NC(=O)CN(C)C(=O)CN2CCOC(C)C2)c1,test_scaffolds
O=C(c1ccc2c(c1)CCO2)N1CCN(c2cnccn2)CC1,test_scaffolds
O=C(c1ccccc1Cl)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
O=C(c1ccccc1O)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
O=C(COc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
N#Cc1ccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,test_scaffolds
CNS(=O)(=O)Cc1ccc(CNC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
Cc1ccoc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
CC(=O)NCCCc1ccc(-c2csc(C)n2)cc1,test_scaffolds
N#CCc1ccc(OCC(O)CN2CCOCC2)cc1,test_scaffolds
CCOc1ccc(C(C)NC(=O)C2CCCN(C(N)=O)C2)cc1OC,test_scaffolds
O=C(Cc1ccc(OC(F)F)cc1)Nc1nc2ccccc2[nH]1,test_scaffolds
Cc1cccc(NC(=O)CCc2c(C)nc3cc(C)nn3c2C)c1,test_scaffolds
CC(C)c1c(C#N)c(N)nc2sc(C(N)=O)c(N)c12,test_scaffolds
O=C(Cc1ccc(OC(F)F)cc1)NCc1ccc(F)cc1,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)Nc3c(C)cccc3C)c(C)n2n1,test_scaffolds
O=C1CCc2cc(S(=O)(=O)NCCc3ccccn3)ccc2N1,test_scaffolds
COCc1cccc(C(=O)Nc2nnc(CC(C)C)s2)c1,test_scaffolds
O=C(NCCNS(=O)(=O)c1ccc2ccccc2c1)C1CC1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCCSc1ccc(Cl)cc1,test_scaffolds
COc1ccc(S(=O)(=O)Oc2ccc(-c3noc(C)n3)cc2)cc1,test_scaffolds
Cc1nc(-c2ccc(OS(=O)(=O)c3ccccc3F)cc2)no1,test_scaffolds
Cc1nc(-c2ccc(OS(=O)(=O)c3ccccc3C#N)cc2)no1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)N2CCOC(C)C2)n(C)c1,test_scaffolds
CC(C)C(NC(=O)c1ccccn1)c1cccs1,test_scaffolds
CN1CC(C(=O)Nc2ccccc2NC(=O)c2ccccc2)CC1=O,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(C)s2)cc1OC,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cc(C)no2)cc1OC,test_scaffolds
O=C(CC1C=CCC1)NC(c1ccccc1)C1CC1,test_scaffolds
Cc1noc(C)c1CN(C(=O)c1ccco1)c1ccccc1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(NC(N)=O)cc1,test_scaffolds
NC(=O)Nc1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)Nc2ccc3ccccc3c2)C1,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)Nc2cccc3cccnc23)C1,test_scaffolds
Cc1ccccc1CNC(=O)C1CCCN(S(C)(=O)=O)C1,test_scaffolds
CC(C)C(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccccc1,test_scaffolds
O=C(NCCCOc1ccccc1)c1cccc(-n2cnnn2)c1,test_scaffolds
CC1CN(C(C)c2nc(-c3ccco3)no2)CC(C)O1,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)Nc1nnc(C)s1,test_scaffolds
CC(C)NC(=O)c1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
CC(=O)N1CCN(Cc2nnc(-c3ccc(C)cc3)o2)CC1,test_scaffolds
Oc1ccc(N2CCN(Cc3cc(F)cc4cccnc34)CC2)cc1,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)Nc3ccc(F)cc3C)c(C)n2n1,test_scaffolds
COCc1cccc(C(=O)Oc2ccc(C#N)cc2OC)c1,test_scaffolds
CCNC(=O)C(C)Sc1cc(C(N)=O)c2ccccc2n1,test_scaffolds
CCOC(=O)CCC(=O)Nc1cccc2cccnc12,test_scaffolds
Cc1noc(C)c1CC(=O)N(C)C(C)c1ccc(-n2cncn2)cc1,test_scaffolds
CN(Cc1nc2ccccc2s1)Cc1cc(F)cc2cccnc12,test_scaffolds
CC(Sc1ncn[nH]1)c1nnc(-c2ccccc2)o1,test_scaffolds
O=C1c2ccccc2S(=O)(=O)N1CCCOc1ccc(F)cc1,test_scaffolds
Cc1ccc(-c2nnc(CN(Cc3ccco3)Cc3ccco3)o2)cc1,test_scaffolds
O=C(Nc1ccc(-c2cnc(C3CC3)o2)cc1)c1cccnc1,test_scaffolds
Cc1ccc(-c2nnc(CN3CCN(S(C)(=O)=O)CC3)o2)cc1,test_scaffolds
Nc1nc(CN2CCOC(c3ccccc3)C2)nc2ccccc12,test_scaffolds
COc1ccc2nc(C)c(C(=O)Nc3ccc(F)cc3)cc2c1,test_scaffolds
CN(C)c1ccc(NC(=O)Cn2cccc(C(F)(F)F)c2=O)cn1,test_scaffolds
Cc1c(C(=O)Nc2nccs2)[nH]c2c1C(=O)CC(C)(C)C2,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCC(C)C2)cc1C,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCCC(C)C2)c1,test_scaffolds
CCOc1cc(C#N)ccc1OCC(=O)N1CCCC(C)C1,test_scaffolds
CC1CCCN(C(=O)CCNS(=O)(=O)c2cccc(Cl)c2)C1,test_scaffolds
Cn1cc(C(=O)N2CCOCC2)c(-c2ccc3c(c2)OCCCO3)n1,test_scaffolds
COc1ccc(C(=O)Oc2ccc(C(N)=O)cc2)cc1OC,test_scaffolds
COc1ccc(Cl)cc1C(=O)Oc1ccc(C(N)=O)cc1,test_scaffolds
Cc1ccc2nc(COC(=O)C(C)NC(=O)C(C)(C)C)cc(=O)n2c1,test_scaffolds
NC(=O)c1ccc(OC(=O)c2ccc(Cl)cc2F)cc1,test_scaffolds
NC(=O)c1ccc(OC(=O)c2ccc(-n3cccc3)cc2)cc1,test_scaffolds
Cc1cc(C)nc(SCC(=O)NCCOc2ccccc2)n1,test_scaffolds
COc1ccc(C(=O)NCC2COc3ccccc3O2)c(O)c1,test_scaffolds
Cc1ccc(O)c(C(=O)NCC2COc3ccccc3O2)c1,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)NCCOc3ccccc3)cc21,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1cc(Cl)ccc1O,test_scaffolds
CC(=O)Nc1cccc(C(=O)NCC2COc3ccccc3O2)c1,test_scaffolds
COCc1cccc(C(=O)NCC2COc3ccccc3O2)c1,test_scaffolds
COc1ccccc1CNC(=O)N(C)Cc1ccc(OC)c(OC)c1,test_scaffolds
COc1ccccc1CNC(=O)N(C)Cc1cccc(F)c1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC2C(=O)N(C)C)c1C,test_scaffolds
O=C(NC1CCC(C(F)(F)F)CC1)c1ccc[nH]c1=O,test_scaffolds
Cc1ccc(OCC(=O)NCc2sccc2C)cc1,test_scaffolds
Cc1ccsc1CNC(=O)COc1cccc(Cl)c1,test_scaffolds
Cc1cc(-n2c(C)cc(C(=O)NCc3sccc3C)c2C)no1,test_scaffolds
Cc1ccsc1CNC(=O)c1cc(C2CC2)on1,test_scaffolds
NC(=O)c1ccccc1OCc1coc(-c2cccc(F)c2)n1,test_scaffolds
Cc1cc(=O)oc(C)c1C(=O)OCC(=O)Nc1sccc1C#N,test_scaffolds
CCNC(=O)C(C)NC(=O)c1cccc2cccnc12,test_scaffolds
CCNC(=O)C(C)NC(=O)c1cccnc1Sc1ccc(C)cc1,test_scaffolds
NC(=O)c1ccc(OCc2coc(-c3cccc(F)c3)n2)cc1,test_scaffolds
Nc1nc(SCCn2c(=O)oc3ccccc32)n[nH]1,test_scaffolds
Nc1nc(SCc2coc(-c3cccc(F)c3)n2)n[nH]1,test_scaffolds
Nc1nc(SCc2coc(-c3cccc(Cl)c3)n2)n[nH]1,test_scaffolds
Cn1ccnc1SCc1coc(-c2cccc(F)c2)n1,test_scaffolds
Fc1cccc(-c2nc(CSc3ncn[nH]3)co2)c1,test_scaffolds
Clc1cccc(-c2nc(CSc3ncn[nH]3)co2)c1,test_scaffolds
Cc1cc(=O)oc(C)c1C(=O)OCc1nc(N)nc(N(C)C)n1,test_scaffolds
Cc1cccc(CNC(=O)Cn2cnc3ccccc3c2=O)c1,test_scaffolds
Cc1nc2ccccn2c1C(=O)NCCCN1CCOCC1,test_scaffolds
CC1CCC(NC(=O)Cn2cnc3ccsc3c2=O)CC1,test_scaffolds
CC1CCC(N(C)C(=O)Cn2cnc3ccsc3c2=O)CC1,test_scaffolds
COc1ccc(CN(C(=O)c2c(C)noc2C)C2CC2)c(OC)c1,test_scaffolds
CC(C)N(C(=O)Cn1cnc2ccsc2c1=O)C1CCCCC1,test_scaffolds
COCCNC(=O)c1sccc1-n1cccc1,test_scaffolds
N#Cc1c(F)cccc1N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
c1ccc2c(c1)sc1nnc(Sc3ccc4nnnn4n3)n12,test_scaffolds
COc1ccc(OC)c(CN(C(=O)c2ccc(=O)n(C)n2)C2CC2)c1,test_scaffolds
COc1ccc(OC)c(CN(C(=O)c2c(C)noc2C)C2CC2)c1,test_scaffolds
Cn1ncc(NCc2ccc3c(c2)OCO3)c(Cl)c1=O,test_scaffolds
CC(C)C(NC(=O)c1ccccc1)C(=O)Nc1nc(C2CC2)cs1,test_scaffolds
O=C(CCc1ccc2c(c1)OCO2)Nc1nc(C2CC2)cs1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NCc2ccc(F)c(C)c2)cc1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(CNC(=O)C2CCCCC2)s1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(CNC(=O)c2ccsc2)s1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N2CCOC(C)C2)c1C,test_scaffolds
O=C(CCOc1ccccc1)NCc1coc(-c2cccs2)n1,test_scaffolds
O=C(NCc1coc(-c2cccs2)n1)c1cnc2ccccc2n1,test_scaffolds
Cc1cc(NC(=O)c2ccco2)sc1C(=O)N1CCCCCC1,test_scaffolds
CCc1cccc(C)c1NC(=O)CN1CCOCC1,test_scaffolds
COc1ccc2nc(C(=O)NCCSc3ccccc3)ccc2c1,test_scaffolds
COc1ccc2nc(C(=O)N(C)CC(=O)NC(C)C)ccc2c1,test_scaffolds
CN(C)c1ccc(NC(=O)CCNC(=O)c2ccc(Cl)cc2)cn1,test_scaffolds
Cc1ccnc2nc(C(=O)Nc3ccc(Cl)cn3)nn12,test_scaffolds
Cn1nc(C(=O)Nc2ccc(Cl)cn2)ccc1=O,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1ccc(Cl)cn1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccc(Cl)cn1,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(Cl)cn1,test_scaffolds
Cn1c(=O)n(CC(=O)Nc2ccc(Cl)cn2)c2ccccc21,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)NCc3ccc(F)cc3)cc21,test_scaffolds
Cc1ccc(CNC(=O)c2cc3c([nH]c2=O)CCCC3=O)cc1,test_scaffolds
Cc1cc(CSc2nnc(SCc3ccccc3)n2N)no1,test_scaffolds
Cc1cc(CSc2nnc(COc3ccccc3Cl)o2)no1,test_scaffolds
O=S(=O)(NCc1csc(-c2ccccc2)n1)c1cccs1,test_scaffolds
CN(C(=O)CSc1nc2ccsc2c(=O)n1C)c1ccccc1,test_scaffolds
Cc1cccc(NC(=O)CSc2nc3ccsc3c(=O)n2C)c1,test_scaffolds
Cc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)n1C,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Cn2ccc3ccccc32)cc1,test_scaffolds
Cn1c(SCC(=O)NCc2ccccc2)nc2ccsc2c1=O,test_scaffolds
Cn1c(SCC(=O)Nc2ccccc2F)nc2ccsc2c1=O,test_scaffolds
Cn1c(SCCOc2ccccc2)nc2ccsc2c1=O,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)Cn2ccc3ccccc32)cc1,test_scaffolds
O=C(Cn1ccc2ccccc21)Nc1cc(Cl)ccc1O,test_scaffolds
O=C(Cn1ccc2ccccc21)Nc1ccccc1O,test_scaffolds
O=C(CN1CCOCC1)Nc1cc(Cl)ccc1O,test_scaffolds
O=C(NC1CC1)c1ccc(CN(C(=O)C2CC2)C2CC2)cc1,test_scaffolds
COc1ccc(NC(C)=O)c(NC(=O)Cn2ccc3ccccc32)c1,test_scaffolds
CC1CC1C(=O)N(Cc1ccc(C(=O)NC2CC2)cc1)C1CC1,test_scaffolds
CCCOc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
Cc1nc(CSc2nnc(SCC(N)=O)s2)cs1,test_scaffolds
NC(=O)CSc1nnc(SC2CCOC2=O)s1,test_scaffolds
Cc1cnc2c(S(=O)(=O)NCc3ccc(Cl)cc3)cccc2c1,test_scaffolds
CCC(C)(C)NS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
Cc1ccccc1CC(=O)NC(C)c1ccc(C#N)cc1,test_scaffolds
CNC(=O)c1ccc(CN(C(=O)c2cnc(C)cn2)C2CC2)cc1,test_scaffolds
Cc1n[nH]c(SCc2coc(-c3cccc(F)c3)n2)n1,test_scaffolds
Cc1n[nH]c(SCc2coc(-c3cccc(Cl)c3)n2)n1,test_scaffolds
CCc1n[nH]c(SCc2coc(-c3cccc(F)c3)n2)n1,test_scaffolds
O=C(CSc1nccn1C1CC1)c1ccc(O)cc1O,test_scaffolds
CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(C#N)cc1,test_scaffolds
Cc1nc(C2(NC(=O)c3cnccn3)CCCCC2)no1,test_scaffolds
Cc1nc(C)c(C#N)c(SCc2noc(-c3ccsc3)n2)n1,test_scaffolds
CC(NC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1ccc(C#N)cc1,test_scaffolds
O=C(c1ccccc1)C1CCN(C(=O)Cc2cccs2)CC1,test_scaffolds
CCC1CN(Cc2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)CCO1,test_scaffolds
Cc1ccccc1OCCC(=O)Nc1cccc(C(=O)N(C)C)c1,test_scaffolds
Cn1c(=O)n(Cc2cccnc2)c(=O)c2ccc(C(F)(F)F)nc21,test_scaffolds
CC(NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccc(C#N)cc1,test_scaffolds
Oc1ccc(N2CCN(c3cnc4ccccc4n3)CC2)cc1,test_scaffolds
CCOC(=O)c1ccc(N2CCN(Cc3cc(C)on3)CC2)nc1,test_scaffolds
CC(=O)c1ccc(SCC(=O)NCC2CCC2)c(F)c1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)NCC1CCC1,test_scaffolds
O=C(NCC1CCC1)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
c1ccc2nc(N3CCCC(c4nnc5n4CCCCC5)C3)cnc2c1,test_scaffolds
O=C(CCn1nnc2ccccc2c1=O)NCC1CCC1,test_scaffolds
Cc1nn(C)c2sc(C(=O)NCC3CCC3)cc12,test_scaffolds
Cc1cc(NC(=O)c2ccco2)sc1C(=O)NCC1CCC1,test_scaffolds
O=C(Nc1ccc(C(=O)NCC2CCC2)s1)c1ccco1,test_scaffolds
O=C(CCc1nnc(-c2ccsc2)o1)NCC1CCC1,test_scaffolds
O=C(NCC1CCC1)c1csc(-c2ccco2)n1,test_scaffolds
COCc1ccccc1CNC(=O)NCc1ccccc1OC,test_scaffolds
COCc1ccccc1CNC(=O)NCc1cccc(OC)c1,test_scaffolds
O=C(NCC1CCC1)C1CCCN(c2ncccn2)C1,test_scaffolds
COCc1ccccc1CNC(=O)NCc1ccccc1,test_scaffolds
COc1ccc(CCNC(=O)N2CCN(c3cnccn3)CC2)cc1,test_scaffolds
COc1ccccc1CCNC(=O)N1CCN(c2cnccn2)CC1,test_scaffolds
CC(Oc1ccccc1C#N)C(=O)NCC1CCC1,test_scaffolds
O=C(NCCc1cccc(Cl)c1)N1CCN(c2cnccn2)CC1,test_scaffolds
Cc1oc(-c2ccccc2)nc1C(=O)Nc1nc(CC(N)=O)cs1,test_scaffolds
COc1cc2ccccc2cc1C(=O)Nc1nc(CC(N)=O)cs1,test_scaffolds
COc1ccc(OC)c2c1CN(CC(=O)NCc1ccco1)CC2O,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3)CC2=O)cc1F,test_scaffolds
COc1ccc(OC)c2c1CN(Cc1ccccc1C#N)CC2O,test_scaffolds
CCn1cc(C#N)c(=O)n(Cc2cc(-c3cccs3)on2)c1=O,test_scaffolds
COc1ccc(OC)c2c1CN(Cc1ccc(C#N)cc1F)CC2O,test_scaffolds
O=c1c2cnn(-c3ccccc3)c2ncn1CCc1ccncc1,test_scaffolds
CNC(=O)CCN1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CCNC(=O)CCN1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccccc3F)cnc21,test_scaffolds
Cc1ccc(S(=O)(=O)NCCNC(=O)CC2CCCCC2)cc1,test_scaffolds
O=C(NCCOc1ccc2ccccc2c1)NCCN1CCOCC1,test_scaffolds
CC(NC(=O)NCCc1cccs1)c1ccccn1,test_scaffolds
CC(NC(=O)NCc1ccc2c(c1)OCCO2)c1ccccn1,test_scaffolds
O=C(NCc1cc(Cl)c2c(c1)OCCCO2)c1cc(C2CC2)on1,test_scaffolds
Cc1cccc(C(=O)N(C)C2CCc3ccccc32)n1,test_scaffolds
CN(C)S(=O)(=O)c1cccc(CN2CCOc3ccccc32)c1,test_scaffolds
COC(=O)c1cccc(CN2CCOc3ccccc32)c1,test_scaffolds
O=c1cc(CN2CCOc3ccccc32)nc2ccccn12,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(C(=O)NCC2CC2)cc1,test_scaffolds
CCC(NC(=O)C1CC1(Cl)Cl)c1ccc(C)cc1,test_scaffolds
Cc1nn(CC(=O)NCC2CC2)c(=O)c2ccccc12,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCC2CC2)s1,test_scaffolds
Cc1ccccc1C(=O)NCCc1nccn1Cc1ccccc1,test_scaffolds
NC(=O)C(NCc1ccc(N2CCCC2=O)cc1)c1ccccc1,test_scaffolds
NC(=O)C(NCc1nnc2ccc(C(F)(F)F)cn12)c1ccccc1,test_scaffolds
COC(=O)c1ccc(CNc2ccc(Br)cc2)o1,test_scaffolds
O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCCC(O)C1,test_scaffolds
CC(OC(=O)C1CCC1)C(=O)Nc1ncnc2nc[nH]c12,test_scaffolds
CCOC(=O)c1cnc(SC2CCCCC2=O)nc1N,test_scaffolds
O=C(Nc1nc[nH]n1)c1csc(-c2ccco2)n1,test_scaffolds
Cc1noc(C)c1CSc1ccccc1C(=O)Nc1nc[nH]n1,test_scaffolds
CC(C)n1ncc2c(C(=O)Nc3nc[nH]n3)cc(-c3ccco3)nc21,test_scaffolds
C#CCNC(=O)c1cc2cc(Cl)ccc2nc1C,test_scaffolds
C#CCNC(=O)c1cc2cc(OC)ccc2nc1C,test_scaffolds
Cc1c(C(=O)Nc2nc[nH]n2)oc2ccc(Cl)cc12,test_scaffolds
Cc1c(C(=O)Nc2nc[nH]n2)oc2ccc(F)cc12,test_scaffolds
C#CCNC(=O)c1cccnc1Sc1ccc(C)cc1C,test_scaffolds
CCCc1cc(C(=O)Nc2nc[nH]n2)sc1C,test_scaffolds
COCc1ccccc1CNC(=O)NCCc1cn2ccccc2n1,test_scaffolds
Cc1cccc(CNC(=O)NCCc2cn3ccccc3n2)c1,test_scaffolds
Cc1ccc(CNC(=O)NCCc2cn3ccccc3n2)cc1F,test_scaffolds
Cc1ccc(CNC(=O)NCCc2cn3ccccc3n2)cc1,test_scaffolds
O=C(NCCc1cn2ccccc2n1)NCc1ccc(Cl)cc1,test_scaffolds
O=C(NCCc1cn2ccccc2n1)NCc1ccc(F)cc1,test_scaffolds
CC(NC(=O)NCCc1cn2ccccc2n1)c1ccccc1,test_scaffolds
CN(Cc1cccc(F)c1)C(=O)NCCc1cn2ccccc2n1,test_scaffolds
CC(=O)Nc1ccc(C(=O)C(C)OC(=O)c2cc(CO)oc2C)cc1,test_scaffolds
CN(Cc1ccsc1)Cc1nc2cc(Cl)ccc2c(=O)[nH]1,test_scaffolds
O=C(NCCc1nc2ccccc2[nH]1)C1(c2cccc(F)c2)CCC1,test_scaffolds
O=C(NCCc1nnc2ccccn12)C1(c2ccccc2)CC1,test_scaffolds
CCOc1ncccc1CNC(=O)NCc1ccnc(OC)c1,test_scaffolds
COc1cc(CNC(=O)N2CCN(c3nccs3)CC2)ccn1,test_scaffolds
O=C(NCCc1cccnc1)N1CCN(c2cnccn2)CC1,test_scaffolds
O=C(NCCc1cccnc1)NCC1COc2ccccc2O1,test_scaffolds
O=C(NCCc1cccnc1)NCc1ccc2c(c1)OCO2,test_scaffolds
COC(=O)c1ccc(CN(C)C(C)c2nc(N)nc(N(C)C)n2)cc1,test_scaffolds
Cc1c(C(=O)Nc2cccc(Cl)c2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
CC(Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)NC1CC1,test_scaffolds
COc1cccc2c1N(Cc1nc3ccccc3c(=O)[nH]1)CCC2,test_scaffolds
COc1cccc2c1N(CC(=O)N1CCOC(C)C1)CCC2,test_scaffolds
O=C(NCCc1nnc2ccccn12)c1cn(Cc2ccccc2)nn1,test_scaffolds
O=S(=O)(NCCSc1ccccc1)c1cccc(F)c1,test_scaffolds
O=S(=O)(NCCSc1ccccc1)c1ccccc1F,test_scaffolds
O=S(=O)(NCCSc1ccccc1)c1ccc(F)c(F)c1F,test_scaffolds
O=S(=O)(NCCSc1ccccc1)c1cc(F)ccc1F,test_scaffolds
CSc1nc(C)c(CCC(=O)Oc2ccc(C#N)cc2)c(C)n1,test_scaffolds
CN1CCCN(C(=O)Cc2ccccc2)c2nc3ccccc3nc21,test_scaffolds
CC(NC(=O)Cc1csc(-c2ccccn2)n1)c1cccs1,test_scaffolds
CC(C)C(=O)NCCNC(=O)c1cc(C(C)C)nc2ccccc12,test_scaffolds
CC1CCC(NC(=O)c2cccc(-n3cnnn3)c2)CC1,test_scaffolds
Cc1sc2nc(CSc3ncc4ccccn34)[nH]c(=O)c2c1C,test_scaffolds
CC(Sc1ncc2ccccn12)C(=O)N1CCc2ccccc21,test_scaffolds
c1csc(-c2nnc(CSc3ncc4ccccn34)o2)c1,test_scaffolds
COc1cccc(C(=O)NCCNC(=O)Cc2c(C)nn(C)c2C)c1,test_scaffolds
CC(=O)Nc1cccc(C(C)NC(=O)NC(C)c2ccccc2C)c1,test_scaffolds
CC(=O)Nc1cccc(C(C)NC(=O)NC(C)c2ccc(F)cc2)c1,test_scaffolds
CC(=O)Nc1cccc(C(C)NC(=O)N2CCc3ccccc3C2)c1,test_scaffolds
COc1ncccc1CNC(=O)NC1CCSc2ccc(F)cc21,test_scaffolds
COc1ncccc1CNC(=O)NC1CCOc2ccccc21,test_scaffolds
COCc1ccccc1CNC(=O)NCc1cccc(C)c1,test_scaffolds
COCc1ccccc1CNC(=O)NCc1ccc(F)c(C)c1,test_scaffolds
COCc1ccccc1CNC(=O)NCc1ccc(Cl)cc1,test_scaffolds
COCc1ccccc1CNC(=O)NCc1ccccc1Cl,test_scaffolds
COCc1ccccc1CNC(=O)NCc1ccc(F)cc1,test_scaffolds
COCc1ccccc1CNC(=O)NC(C)c1cc(C)ccc1OC,test_scaffolds
COCc1ccccc1CNC(=O)NC(C)c1ccc(OC)c(F)c1,test_scaffolds
COCc1ccccc1CNC(=O)N(C)Cc1ccc(OC)cc1,test_scaffolds
COCc1ccccc1CNC(=O)N1CCc2ccccc2C1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN(C)C(=O)NCc1ccnn1C,test_scaffolds
Cn1nccc1CNC(=O)NCc1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)N1C(C)CCCC1C,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)N1CCC(C)CC1,test_scaffolds
CC(NC(=O)NCCc1ccc2c(c1)OCCO2)C1CCCO1,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)NC(C)C1CCCO1)CC2,test_scaffolds
CC(NC(=O)N1CCN(c2ccccc2Cl)CC1)C1CCCO1,test_scaffolds
CC(NC(=O)NCc1ccc2c(c1)OCO2)C1CCCO1,test_scaffolds
CC(NC(=O)N1CCc2ccccc2C1)C1CCCO1,test_scaffolds
CC(=O)c1ccc(N2CCN(C(=O)NC(C)C3CCCO3)CC2)cc1,test_scaffolds
CCOc1ccc(C2CCCN2C(=O)Cc2c(C)nn(C)c2C)cc1,test_scaffolds
CC(NC(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCCO1,test_scaffolds
CCOc1ccccc1N1CCN(C(=O)NC(C)C2CCCO2)CC1,test_scaffolds
CC(NC(=O)N1CCN(c2ccccc2)CC1)C1CCCO1,test_scaffolds
COc1ccccc1N1CCN(C(=O)NC(C)C2CCCO2)CC1,test_scaffolds
O=C1COc2ccc(C(=O)CSc3ncc4ccccn34)cc2N1,test_scaffolds
CC(OC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2)C(N)=O,test_scaffolds
COc1ccc2cc(C(=O)OCCO)c(C)nc2c1,test_scaffolds
CCOC(=O)c1cnn(-c2nc(=O)c(C)c(C)[nH]2)c1N,test_scaffolds
CCOC(=O)c1cnn(-c2nc(=O)c(CC)c(C)[nH]2)c1N,test_scaffolds
O=c1[nH]c2cccnc2c(=O)n1CCc1ccccc1,test_scaffolds
COc1ccc(CCn2c(=O)[nH]c3cccnc3c2=O)cc1OC,test_scaffolds
COC(=O)c1nc(C)sc1C(=O)c1ccccc1,test_scaffolds
O=C(OCCO)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
Cc1cc(N)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1,test_scaffolds
CCc1ccc(C(=O)c2sc(C)nc2C(=O)OC)cc1,test_scaffolds
COC(=O)c1nc(N2CCCCC2)sc1C(=O)c1ccco1,test_scaffolds
Cc1ccc(-n2ncc3c(=O)[nH]c(C4CC4)nc32)cc1,test_scaffolds
Cc1[nH]c(-n2nc(C(C)(C)C)cc2N)nc(=O)c1C,test_scaffolds
CCOC(=O)c1cnn(-c2nc(=O)cc(CC)[nH]2)c1C,test_scaffolds
COc1ccccc1C(=O)c1oc2cccnc2c1N,test_scaffolds
COc1c[nH]c(CSc2nc(C)cs2)cc1=O,test_scaffolds
c1cncc(CNc2nc3cc4c(cc3s2)OCCO4)c1,test_scaffolds
Cc1nnc(SCc2nnnn2-c2ccccc2)n1N,test_scaffolds
CNC(=O)C(C)OC(=O)c1cc(C)nc2ccccc12,test_scaffolds
N#Cc1ccc(COC(=O)c2ccc(C(F)(F)F)nc2)cc1,test_scaffolds
O=C(OCc1ccc(-n2cccn2)cc1)c1ccc(C(F)(F)F)nc1,test_scaffolds
NC(=O)c1ccc(COC(=O)c2ccc(C(F)(F)F)nc2)cc1,test_scaffolds
CNC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)CCCCC2,test_scaffolds
COC(=O)c1ccc2cc(Br)ccc2n1,test_scaffolds
Brc1cncc(-c2nc(-c3ccccn3)n[nH]2)c1,test_scaffolds
O=C(CSc1nnc2n1CCC2)Nc1ccc(Cl)cc1,test_scaffolds
Nc1nnc(-c2ccc(OCc3ccccc3)cc2)o1,test_scaffolds
OC(COc1ccc(F)cc1)CN1CCOCC1,test_scaffolds
COC(=O)c1cnc(N2CCC(C)CC2)[nH]c1=O,test_scaffolds
O=C(c1ccc(F)c(F)c1)N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
O=C(c1ccc(F)c(F)c1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CN1CCOCC1C,test_scaffolds
CC(C)c1ccc(NC(=O)CN2CCOCC2C)cc1,test_scaffolds
CC1COCCN1CC(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
CC1COCCN1CC(=O)Nc1cc(C(F)(F)F)ccc1Cl,test_scaffolds
COc1ccc(NC(=O)CN2CCOCC2C)cc1Cl,test_scaffolds
CC1COCCN1CC(=O)Nc1ccc(F)cc1Cl,test_scaffolds
CC1COCCN1CC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
CC1COCCN1CC(=O)Nc1ccccc1C#N,test_scaffolds
CC1COCCN1CC(=O)Nc1ccccc1Cl,test_scaffolds
COc1ccc(OC)c(NC(=O)CN2CCOCC2C)c1,test_scaffolds
Cc1cc(C)c(NC(=O)CN2CCOCC2C)c(C)c1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)CN2CCOCC2C)cc1,test_scaffolds
CCc1ccc(NC(=O)CN2CCOCC2C)cc1,test_scaffolds
Cc1ccc(NC(=O)CN2CCOCC2C)c(Cl)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CN2CCOCC2C)cc1,test_scaffolds
CC1COCCN1CC(=O)Nc1ccc(C#N)cc1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CN1CCOCC1C,test_scaffolds
CC1COCCN1Cc1nc2ccccc2c(=O)[nH]1,test_scaffolds
CCOc1ccc(NC(=O)CN2CCOCC2C)cc1OCC,test_scaffolds
COc1cc2nc(CN3CCOCC3C)[nH]c(=O)c2cc1OC,test_scaffolds
CC1COCCN1CC(=O)N(C)CC(=O)Nc1ccccc1Cl,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)CN2CCOCC2C)cc1,test_scaffolds
CC1COCCN1Cc1nc(-c2ccc(F)cc2)no1,test_scaffolds
COc1ccc(-c2noc(CN3CCOCC3C)n2)cc1OC,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)CN1CCOCC1C)CC2,test_scaffolds
COc1ccccc1-c1noc(CN2CCOCC2C)n1,test_scaffolds
COc1cccc(-c2noc(CN3CCOCC3C)n2)c1,test_scaffolds
CCc1ccccc1NC(=O)CNC(=O)CN1CCOCC1C,test_scaffolds
CC1COCCN1Cc1cn(-c2ccccc2)nc1-c1ccccc1,test_scaffolds
COc1cc(OC)c(NC(=O)CN2CCOCC2C)cc1Cl,test_scaffolds
Cc1n[nH]c(=O)c2c(NC(=O)CN3CCOCC3C)oc(C)c12,test_scaffolds
CCCc1ccc(NC(=O)CN2CCOCC2C)cc1,test_scaffolds
CC1COCCN1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1,test_scaffolds
COC(=O)c1sccc1NC(=O)CN1CCOCC1C,test_scaffolds
CC(C)NC(=O)c1ccccc1NC(=O)CN1CCOCC1C,test_scaffolds
CC1COCCN1Cc1nc(-c2cccc(C(F)(F)F)c2)no1,test_scaffolds
CC(C)CNC(=O)c1ccccc1NC(=O)CN1CCOCC1C,test_scaffolds
COc1ccc(NC(=O)C(C)Nc2nc3ccccc3s2)cn1,test_scaffolds
CNC(=O)C(C)Sc1cc(C)c2ccccc2n1,test_scaffolds
COC(=O)c1[nH]c2nc(C(F)(F)F)ccc2c1N,test_scaffolds
COC(=O)c1c(N)c2ccc(C(F)(F)F)nc2n1C,test_scaffolds
CC(=O)c1ccccc1NC(=O)C(C)N1CC(C)OC(C)C1,test_scaffolds
Cc1ccc(S(=O)(=O)Oc2nc3ccccc3[nH]2)cc1,test_scaffolds
CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2ccc(C(=O)OC(C)C)cc2c1N,test_scaffolds
Cc1cc(Br)cc2c1NC(=O)C21OCCCO1,test_scaffolds
CC(C(=O)Nc1ccc(F)c(F)c1)N1CCOCC1,test_scaffolds
CC(=O)N1CCN(Cc2nc3ccccc3o2)CC1,test_scaffolds
CC(=O)c1c(C)cc(C)c(CN2CCN(C(C)=O)CC2)c1C,test_scaffolds
COC(=O)C=C1CC(=O)Nc2cc(C)c(C)cc2N1,test_scaffolds
Cn1cccc1C(=O)CN1CCN(c2ccccc2O)CC1,test_scaffolds
Cn1cccc1C(=O)CN1CCN(c2ncccn2)CC1,test_scaffolds
CCOc1ccccc1OCc1nc2ccccc2[nH]1,test_scaffolds
Cc1cnc(C(=O)NC2(c3noc(C)n3)CCCCC2)cn1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)Nc3ccc(OCC#N)cc3)cc2c1,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)NCc1nnc2ccccn12,test_scaffolds
CCOC(=O)c1cnc2ccc(F)cc2c1N(CC)CC,test_scaffolds
CCOC(=O)c1cnc2c(F)cccc2c1N(CC)CC,test_scaffolds
Cn1c(=O)[nH]c2c(ncn2CC(=O)c2ccc3c(c2)OCCO3)c1=O,test_scaffolds
COc1ccc(-c2nc(-c3cnccn3)n[nH]2)cc1,test_scaffolds
Clc1cccc(-c2nc(-c3cnccn3)n[nH]2)c1,test_scaffolds
CC(C)(C)c1ccc(-c2nc(-c3cnccn3)n[nH]2)cc1,test_scaffolds
Cc1nn2c(-c3ccc(F)cc3)csc2nc1=O,test_scaffolds
Nc1[nH]nc(-c2cccnc2)c1Cc1ccccc1,test_scaffolds
Cn1nc(-c2cccnc2)c(Cc2ccccc2)c1N,test_scaffolds
Cc1cccc(OCCNC(=O)C(C)Sc2nc(C)cc(N)n2)c1,test_scaffolds
C=CCNC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1,test_scaffolds
C=CCNC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)NC3CC3)CC2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)NCC(C)C)CC1,test_scaffolds
COc1ccccc1Nc1ncccc1C(=O)NC1CC1,test_scaffolds
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC(C)C)o1,test_scaffolds
CC(C)CNC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
COc1ccc(CNC(=O)C(C)NC(=O)c2ccco2)cc1,test_scaffolds
CCOc1ccc(CC(=O)N2CCN(c3ccccc3O)CC2)cc1,test_scaffolds
C#CCNC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1,test_scaffolds
O=C(Cc1cccc(F)c1)N1CCN(c2ccccc2O)CC1,test_scaffolds
C#CCNC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
C#CCNC(=O)N1CCN(CC(=O)Nc2ccccc2CC)CC1,test_scaffolds
O=C(Cc1ccccc1Cl)N1CCN(c2ccccc2O)CC1,test_scaffolds
COc1ccccc1CC(=O)N1CCN(c2ccccc2O)CC1,test_scaffolds
O=C(c1ccncc1)N1CCN(c2ccccc2O)CC1,test_scaffolds
O=C(CCCOc1ccccc1)N1CCN(c2ccccc2O)CC1,test_scaffolds
COc1ccc(CC(=O)N2CCN(c3ccccc3O)CC2)cc1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccccc2O)CC1,test_scaffolds
O=C(Cc1ccccc1F)N1CCN(c2ccccc2O)CC1,test_scaffolds
COc1cccc(CC(=O)N2CCN(c3ccccc3O)CC2)c1,test_scaffolds
O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccccc2O)CC1,test_scaffolds
CCN(CC)C(=O)C(C)Sc1nnc(NC2CC2)s1,test_scaffolds
CC1CCC(NC(=O)C(C)Sc2nnc(NC3CC3)s2)CC1,test_scaffolds
O=C(c1cc(-c2ccccc2)[nH]n1)N1CCN(c2ccccc2O)CC1,test_scaffolds
O=C(CCn1ccc2ccccc21)N1CCN(c2ccccc2O)CC1,test_scaffolds
COc1ccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)c(O)c1,test_scaffolds
COc1ccc(C2=Nn3c(C)nnc3SC2)cc1OC,test_scaffolds
NC(=O)C1CCN(C(=O)Cc2csc(-c3ccccc3)n2)CC1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
NC(=O)C1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CC1,test_scaffolds
Cc1cc(C)n2nc(C(=O)N3CCC(C(N)=O)CC3)nc2n1,test_scaffolds
CC(C)(Oc1ccc(F)cc1)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)N3CCC(C(N)=O)CC3)cs2)cc1,test_scaffolds
CCOc1cc(C#N)ccc1OCC(=O)N1CCC(C(N)=O)CC1,test_scaffolds
O=C(NC1CCCC1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
Cc1cc(C)n(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)n1,test_scaffolds
O=S(=O)(Nc1ccc(-n2cncn2)cc1)c1ccc(F)cc1,test_scaffolds
CCCCCc1nnc(NC(=O)c2ccc(N(C)C)cc2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2sccc2C)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cccc(OC)c2OC)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccc(N(C)C)cc2)s1,test_scaffolds
Cc1ccc(F)cc1NC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
O=C(NC(Cc1ccccc1)C(=O)NC1CCCC1)c1cccs1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
Cc1ccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)cc1F,test_scaffolds
CC(C)c1nnc(NC(=O)c2cccc(NC(=O)C3CC3)c2)s1,test_scaffolds
COc1ccc(OC)c(C(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
CC(C)c1nnc(NC(=O)CCN2C(=O)COc3ccccc32)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2cc(F)ccc2Br)s1,test_scaffolds
Cc1noc(COC(=O)Cc2csc(-c3cccc(F)c3)n2)n1,test_scaffolds
Cc1noc2nc(C3CC3)cc(C(=O)Nc3nnc(C(C)C)s3)c12,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccccc2OCC(N)=O)s1,test_scaffolds
COc1ccccc1C(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
CCCNc1nnc(SC2CCOC2=O)s1,test_scaffolds
CCCNc1nnc(SCc2csc(C)n2)s1,test_scaffolds
CCCNc1nnc(SCC(=O)c2cccn2C)s1,test_scaffolds
CCCNc1nnc(SC(C)c2nnc(-c3ccccc3)o2)s1,test_scaffolds
NC(=O)c1ccc(C(=O)OCc2ncc(-c3ccc(F)cc3)o2)cc1,test_scaffolds
O=C1CN(C(=O)CN2CCCc3cc(F)ccc32)c2ccccc2N1,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccc(OC(F)(F)F)cc3)cnc21,test_scaffolds
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2nc(C)no2)c1=O,test_scaffolds
CCC1(C)C(=O)N(c2ccccc2)c2ncccc21,test_scaffolds
CN(CC(=O)NC1CC1)C(=O)Cn1cc(C(F)(F)F)ccc1=O,test_scaffolds
Cc1noc(C)c1CN1CCN(Cc2c(C)noc2C)C(C)C1,test_scaffolds
Cc1noc(CN2CCN(Cc3nc(C)no3)C(C)C2)n1,test_scaffolds
N#Cc1cccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)cc1,test_scaffolds
CNc1nnc(SCc2csc(C)n2)s1,test_scaffolds
COc1ccccc1CC(=O)NC(C)c1ccc(F)cc1F,test_scaffolds
Cc1nc(C#N)c(N2CCC(Cc3ccccc3)CC2)o1,test_scaffolds
Cc1cn2nc(N3CC(C)OC(C)C3)sc2n1,test_scaffolds
Cc1cn2nc(NCc3ccc(F)cc3)sc2n1,test_scaffolds
O=C(NCCCc1nc2ccccc2[nH]1)C1(c2ccccc2)CC1,test_scaffolds
Cc1cn2nc(NCc3ccccc3F)sc2n1,test_scaffolds
Cc1cn2nc(NCCCN(C)c3ccccc3)sc2n1,test_scaffolds
CCN(CCCNc1nn2cc(C)nc2s1)c1ccccc1,test_scaffolds
Cc1cc2nc(N3CCCC3c3cccnc3)c3ccccc3n2n1,test_scaffolds
Cc1cc2nc(NCCCc3cn[nH]c3C)c3ccccc3n2n1,test_scaffolds
CNC(=O)C(C)OC(=O)c1cc(C(C)C)nc2ccccc12,test_scaffolds
Cc1cccc(CNc2nn3cc(C)nc3s2)c1,test_scaffolds
COc1ccnc(N2CCC3(CC2)OCCO3)n1,test_scaffolds
Cc1cn2nc(N3CCN(C(=O)CCC4CCCC4)CC3)sc2n1,test_scaffolds
CNC(=O)c1ccc(CNc2nc(C)cc(C)n2)cc1,test_scaffolds
CNC(=O)c1ccc(CNc2nccc(OC)n2)cc1,test_scaffolds
O=C(c1ccoc1)N1CCN(c2ncnc3ccccc23)CC1,test_scaffolds
C#Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O,test_scaffolds
O=C(Nc1ccc(N2CCOCC2)nc1)C1(c2ccccc2)CCC1,test_scaffolds
CNC(=O)c1cccc(CNc2nccc(OC)n2)c1,test_scaffolds
NC(=O)c1cccnc1NCCOc1ccccc1,test_scaffolds
c1ccc(OCCNc2ccc3nnnn3n2)cc1,test_scaffolds
Cc1ccsc1CNc1nnc(C)c(C)c1C#N,test_scaffolds
Cc1ccc(-c2nc(CC(=O)OCc3nc(C)no3)cs2)cc1,test_scaffolds
O=C(Nc1ccc(OC(F)F)cc1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(OC(F)F)cc1,test_scaffolds
Cc1ccc(C)c(SCC(=O)Nc2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
O=C(CCC(=O)c1ccc(F)cc1)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
O=C(CCC(=O)c1ccccc1)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
CC(c1nc2ccccc2s1)N1CCN(c2ncccc2C#N)CC1,test_scaffolds
N#Cc1cccnc1NCc1cc(Cl)c2c(c1)OCCCO2,test_scaffolds
Cc1ccc(S(=O)(=O)NC2CCOc3ccccc32)cc1C(N)=O,test_scaffolds
Cc1ccc(OCCNc2ncccc2C#N)c(C)c1,test_scaffolds
Cc1cc2nc(N(C)Cc3cnn(C)c3)c3ccccc3n2n1,test_scaffolds
COc1cccc(NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)c1,test_scaffolds
Cc1csc(NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)n1,test_scaffolds
O=C(Cc1csc(N2CCCC2=O)n1)NCCCc1ccccc1,test_scaffolds
CNC(=O)c1cc(S(=O)(=O)NCC2(c3ccccc3)CC2)cn1C,test_scaffolds
Cc1cccc(C)c1NC(=O)Cc1c(C)nn(-c2ccccc2)c1C,test_scaffolds
Cc1cccc(-c2nc(CC(=O)OCc3nc(C)no3)cs2)c1,test_scaffolds
CC(=O)c1ccccc1NC(=O)Cc1c(C)nn(-c2ccccc2)c1C,test_scaffolds
CCOC(=O)Cn1ncc(N2CCOCC2)c(Cl)c1=O,test_scaffolds
Cc1cc(F)ccc1NC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
COC(=O)c1cccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
N#Cc1cccnc1NCCOc1ccc(F)cc1,test_scaffolds
NC(=O)c1cccnc1NCCOc1ccc(F)cc1,test_scaffolds
N#Cc1ccc(NCCOc2ccc(F)cc2)nc1,test_scaffolds
Cc1ccc(OCC(O)CN2CCOCC2)c(C(C)(C)C)c1,test_scaffolds
CC1CN(CC(O)COc2ccc(F)cc2)CC(C)O1,test_scaffolds
COc1ccc(OCC(O)CNc2ccccn2)cc1,test_scaffolds
COC(=O)c1cccc(NCc2nc(-c3cccs3)no2)c1,test_scaffolds
COC(=O)c1cc(CNc2cccc(NC(C)=O)c2C)oc1C,test_scaffolds
N#Cc1ccccc1CNc1ccccc1-n1cncn1,test_scaffolds
N#Cc1ccc(CNc2ccccc2-n2cncn2)cc1,test_scaffolds
CCOC(=O)c1ccoc1CNc1ccc(Cl)c(C(N)=O)c1,test_scaffolds
O=C(CSc1ccncc1)NCc1csc(-c2ccccc2)n1,test_scaffolds
NC(=O)c1cc(NCC(=O)NCc2ccco2)ccc1Cl,test_scaffolds
CS(=O)(=O)c1ccc(F)c(NCC(=O)NC2CCCCCC2)c1,test_scaffolds
CCOC(=O)c1ccoc1CNc1cc(S(C)(=O)=O)ccc1F,test_scaffolds
CS(=O)(=O)c1ccc(F)c(NCC(=O)NCc2ccco2)c1,test_scaffolds
CCC(=O)Nc1cccc(NCC(=O)NCc2ccco2)c1C,test_scaffolds
COc1ccc(C(C)NC(=O)C2CC2(Cl)Cl)cc1F,test_scaffolds
Cc1cc(=O)cc(C)n1-c1ccc(OC(F)(F)F)cc1,test_scaffolds
Cc1cccc(NC(=O)CNc2cccc(C(=O)N3CCCC3)c2)c1,test_scaffolds
O=C(CNc1cccc(C(=O)N2CCCC2)c1)Nc1ccc(F)cc1,test_scaffolds
O=C(CNc1cccc(C(=O)N2CCCC2)c1)Nc1ccccc1,test_scaffolds
N#Cc1cccc(NC(=O)CNc2cccc(C(=O)N3CCCC3)c2)c1,test_scaffolds
Cc1ccc(NC(=O)CNc2cccc(C(=O)N3CCCC3)c2)cc1,test_scaffolds
Cc1ccccc1NC(=O)CNc1cccc(C(=O)N2CCCC2)c1,test_scaffolds
O=C(CNc1cccc(C(=O)N2CCCC2)c1)Nc1ccccc1F,test_scaffolds
O=C(CNc1cccc(C(=O)N2CCCC2)c1)Nc1cccc(F)c1,test_scaffolds
Cc1cc(NC(=O)CNc2cccc(C(=O)N3CCCC3)c2)no1,test_scaffolds
Cc1cc(CNc2cccc(C(=O)N3CCCC3)c2)no1,test_scaffolds
O=C(c1cccc(NCc2nc(-c3ccco3)no2)c1)N1CCCC1,test_scaffolds
c1ccc(-c2ncc(CN3CCN(c4ncccn4)CC3)[nH]2)cc1,test_scaffolds
CC(Sc1ncccn1)C(=O)N1CCCCC1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(OCC3CCCO3)cc2)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccc(C)cc2C)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(CC)c(C)s2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(NC(=O)C3CC3)c2)s1,test_scaffolds
CCCOc1ccc(C(=O)Nc2nnc(CCC)s2)cc1,test_scaffolds
CCCc1nnc(NC(=O)c2ccccc2OC)s1,test_scaffolds
CCCc1nnc(NC(=O)c2sccc2C)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccccc2C)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccc(CC)cc2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccccc2OC(F)F)s1,test_scaffolds
O=S(=O)(c1ccccc1)N1CCN=C1c1ccccc1,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)N1CCN=C1c1ccccc1,test_scaffolds
CC(C)(CNC(=O)CSc1nc2ccccc2o1)N1CCOCC1,test_scaffolds
NC(=O)C1CCCN(C(=O)COc2ccccc2Cl)C1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCC(O)CC2)c1C,test_scaffolds
CCCn1nc(C(=O)Nc2ccc(Cl)cn2)ccc1=O,test_scaffolds
O=C(CCc1nc(-c2ccccc2)no1)Nc1ccc(Cl)cn1,test_scaffolds
O=C(CCc1nc(-c2ccc(F)cc2)no1)Nc1ccc(Cl)cn1,test_scaffolds
O=S(=O)(NCC1Cc2ccccc2O1)N1CCCCCC1,test_scaffolds
CC(=O)NCc1ccc(S(=O)(=O)NCCC2CCCCC2)s1,test_scaffolds
Cc1nn(CC(=O)NCC2(c3ccccc3)CC2)c(=O)c(C#N)c1C,test_scaffolds
Cc1noc(COC(=O)Cc2csc(-c3ccccc3Cl)n2)n1,test_scaffolds
Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2cccc(C#N)c2)cs1,test_scaffolds
Cc1cccc(CNC(=O)Cc2ccc(F)cc2)c1,test_scaffolds
Cc1cccc(CNC(=O)CC2Oc3ccccc3NC2=O)c1,test_scaffolds
CC(c1nc2ccccc2s1)N1CCN(CC(N)=O)CC1,test_scaffolds
Cc1cccc(CNC(=O)c2cc3c([nH]c2=O)CCCC3=O)c1,test_scaffolds
Cc1cccc(CNC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1,test_scaffolds
CC(C(N)=O)N1CCN(C(C)c2nc3ccccc3s2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1Cc2ccc(Br)cc2C1,test_scaffolds
N#CCCN(CCc1ccccc1)C(=O)Nc1ccccc1,test_scaffolds
CCOC(=O)c1c(CC(=O)NCCO)sc2c1CCC2,test_scaffolds
CCC(C)(C)C1CCC(NC(=O)c2cccc(-n3cnnn3)c2)CC1,test_scaffolds
OCc1c[nH]c2ccc(OCc3ccccc3)cc12,test_scaffolds
Cc1ccc(C)c(C(C)NC(=O)C2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
O=C1C(C=Cc2ccccc2)C(=O)C2CCCCC12,test_scaffolds
COC(=O)C1(c2ccccc2)C=C1c1ccccc1,test_scaffolds
COC(=O)C1CN(C(=O)OCc2ccccc2)CCC1=O,test_scaffolds
O=C(CSc1ccccc1Cl)NC1CCOc2ccccc21,test_scaffolds
Cc1cccc2c(=O)[nH]c(CSc3nccn3C)nc12,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)CNC(=O)c3ccccc3)ccc21,test_scaffolds
O=C(c1ccccc1)N1CCN(CC(O)c2cccs2)CC1,test_scaffolds
COc1ccc(-c2nnc(C(C)OC(=O)C3CCC3)o2)cc1,test_scaffolds
Cc1cccc(OCCNC(=O)CCc2nc3ccccc3[nH]2)c1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)cc1,test_scaffolds
N#Cc1ccccc1OCCOc1ccc(S(N)(=O)=O)cc1,test_scaffolds
O=C(Nc1cccc2cn[nH]c12)c1ccc(Cn2cccn2)cc1,test_scaffolds
O=C(CNC(=O)NCc1ccc(F)cc1)Nc1cccc2cn[nH]c12,test_scaffolds
OC(COc1ccccc1Cl)CN1CCOCC1,test_scaffolds
Cc1cc(C)c(C#N)c(NCCN2CCOCC2)n1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)N(C)C)CC2)c2c(=O)[nH]n(C)c2n1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(C)c(F)c3)CC2=O)cc1,test_scaffolds
Cc1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1F,test_scaffolds
CCCCNC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
CCCCNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)o1,test_scaffolds
CCCCNC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
O=C(c1ccc(F)cc1)N1CCN(CC(O)c2cccs2)CC1,test_scaffolds
O=C(Nc1cccc2ccccc12)c1n[nH]c(=O)c2ccccc12,test_scaffolds
O=C(CCc1cccnc1)Nc1cccc2ccccc12,test_scaffolds
Cc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c(F)c1,test_scaffolds
Cc1ccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c(F)c1,test_scaffolds
Cc1ccc(F)c(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
Cc1ccc(-c2nc(C)sc2CC(=O)NC(C)C)cc1,test_scaffolds
O=C(Nn1cnc2sc3c(c2c1=O)CCCC3)c1ccco1,test_scaffolds
O=C1OCCC1Sc1ncnc2ccsc12,test_scaffolds
COc1cc(C(C)NC(=O)C2CC2)ccc1OC(C)C,test_scaffolds
Cc1cc(C)nc(SCC(=O)NCc2ccc3c(c2)OCO3)n1,test_scaffolds
C=CCOC1C(O)C(CO)OC1n1ccc(=O)[nH]c1=O,test_scaffolds
CN(C(=O)CCOc1ccccc1)c1nc2ccccc2s1,test_scaffolds
COc1ccccc1OCCC(=O)N(C)c1nc2ccccc2s1,test_scaffolds
c1csc(-c2nnc(CSc3ncnc4ccsc34)o2)c1,test_scaffolds
Cc1ccc(C(=O)N(C)c2nc3ccccc3s2)o1,test_scaffolds
CN(CC(=O)NC1CC1)C(=O)CSc1ncnc2ccsc12,test_scaffolds
O=C(Cc1ccc(F)cc1)NCCCN1CCOCC1,test_scaffolds
CC(=O)c1cc(CCC(=O)N(C)c2nc3ccccc3s2)oc1C,test_scaffolds
COCCN(C(=O)c1ccco1)c1nc2ccccc2s1,test_scaffolds
COCCN(C(=O)c1c(C)noc1C)c1nc2ccccc2s1,test_scaffolds
COCCNC(=O)c1ccc(COc2ccc3ccccc3c2)o1,test_scaffolds
CCC(C)NC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
Cc1cccc(CNC(=O)C2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
CCCc1noc(C(C)Nc2ccc3c(c2)CCN3C(C)=O)n1,test_scaffolds
CC(=O)N1CCc2cc(NC(C)c3nc(C(C)C)no3)ccc21,test_scaffolds
CCCCc1noc(C(C)Nc2ccc3c(c2)CCN3C(C)=O)n1,test_scaffolds
CC(=O)N1CCc2cc(NC(C)c3nc(C)no3)ccc21,test_scaffolds
O=C(CC1C=CCC1)Nc1cc2c(cc1Cl)OCCCO2,test_scaffolds
COc1cc(NC(C)c2nc(C)no2)ccc1N1CCCC1=O,test_scaffolds
Cc1noc(C(C)Nc2ccc(N3CCCC3=O)c(Cl)c2)n1,test_scaffolds
CCn1c(=O)n(CC(=O)OCc2ccccc2OC)c2ccccc21,test_scaffolds
Cc1nc2cc(NC(=O)CNC(=O)c3cccs3)ccc2o1,test_scaffolds
Cc1nc2cc(NC(=O)C(C)NC(N)=O)ccc2o1,test_scaffolds
N#Cc1ccc(CCC(=O)OCC(=O)N2CCOCC2)cc1,test_scaffolds
Cc1nc2cc(NC(=O)COc3ccccc3C#N)ccc2o1,test_scaffolds
COc1ccccc1C(=O)NCC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
O=C(Cc1noc2ccccc12)NC1CCSc2ccc(F)cc21,test_scaffolds
Cc1cc(NC(=O)C(C)Nc2ccc3c(c2)CCC(=O)N3)no1,test_scaffolds
CC(C)Cc1nc(C#N)c(NCc2cccnc2)o1,test_scaffolds
O=c1c(=Cc2ccco2)sc2nc(C=Cc3ccccc3)nn12,test_scaffolds
Cc1ccc(-c2nc3sc(C)nn3c2NC(=O)c2ccco2)cc1,test_scaffolds
CCn1c(C)cc(C(=O)Nc2ccc3c(c2)OCO3)c1C,test_scaffolds
COc1ccc(C(=O)NC(C(N)=O)c2nnc(C)o2)cc1,test_scaffolds
Cc1nnc(C(NC(=O)c2ccc(F)cc2)C(N)=O)o1,test_scaffolds
Cc1ccc(-c2nc(C#N)c(N3CCN(CCC#N)CC3)o2)cc1,test_scaffolds
Cc1nnc(C(NC(=O)c2ccccc2)C(N)=O)o1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)N(C)Cc2ccccc2)n(C)c1,test_scaffolds
Cc1cc(=O)[nH]c(Sc2nc(C)cc(=O)[nH]2)n1,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CSc1cccc(N2CC(C(=O)N(C)c3ccccc3)CC2=O)c1,test_scaffolds
Cc1cccc2nc(CSc3ncccn3)cn12,test_scaffolds
O=C(CCCSc1ccccc1)Nn1cnc2ccccc21,test_scaffolds
O=C(Nn1cnc2ccccc21)c1ccc(=O)n(Cc2ccccc2)n1,test_scaffolds
CCN(Cc1cccc(NC(=O)c2cccc3cn[nH]c23)c1)C(C)=O,test_scaffolds
Cc1cc(Cn2nc(-c3ccccc3)cc(C(F)(F)F)c2=O)no1,test_scaffolds
COCCCNC(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
CN(CC(=O)NC1CC1)C(=O)Cn1cccc(C(F)(F)F)c1=O,test_scaffolds
COc1ccc2c(c1)CCCN2C(=O)c1ccc(CNC(N)=O)cc1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NCc2ccccc2OC)n(C)c1,test_scaffolds
CC(Oc1ccc(F)c(F)c1)C(=O)NCc1cccs1,test_scaffolds
COc1ccc2c(c1)CCCN2C(=O)c1cc(C2CC2)on1,test_scaffolds
COc1ccc2cc(C(=O)NCCCOC(C)C)c(C)nc2c1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NCc2cccc(OC)c2)n(C)c1,test_scaffolds
CCn1c(C)cc(C(=O)CSc2nc3cc(F)c(F)cc3[nH]2)c1C,test_scaffolds
COc1ccc(SCCC(=O)NC2CCC(C)CC2)cc1,test_scaffolds
NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1cccs1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(OC)cc2)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2F)c1C,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NC(C)c2ccc(F)cc2)n(C)c1,test_scaffolds
Cc1nn(-c2ccccc2)c(Cn2nnc(-c3ccccc3)n2)c1C#N,test_scaffolds
CCCC(C)NC(=O)c1c(C)oc2nc[nH]c(=O)c12,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cccc(Cl)c2)c1C,test_scaffolds
Cc1ccc(-n2cnnc2SCC(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
CC(NC(=O)CS(=O)(=O)c1ccc(Cl)cc1)c1ccccn1,test_scaffolds
COc1ccc2cc(C(=O)Nc3ccc(OCC#N)cc3)c(C)nc2c1,test_scaffolds
Cc1cccc(OCCNC(=O)c2cc(Cl)cn2C)c1,test_scaffolds
CCC1CN(Cc2nc3cc(OC)c(OC)cc3c(=O)[nH]2)CCO1,test_scaffolds
CCC1CN(CC(=O)Nc2oc(C)c3c(C)n[nH]c(=O)c23)CCO1,test_scaffolds
CC(NC(N)=O)C(=O)Nc1ccc(SCc2cccnc2)cc1,test_scaffolds
CC(C(=O)Nc1cccc(NC(=O)c2ccco2)c1)n1cccn1,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1ccc2c(c1)CCO2,test_scaffolds
CCC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1OC,test_scaffolds
O=C(Cc1cccs1)Nc1ccc2c(c1)CCO2,test_scaffolds
O=C(Nc1ccc2c(c1)CCO2)c1ccc(F)cc1,test_scaffolds
CCC(NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccccc1OC,test_scaffolds
Cc1ccccc1OCCC(=O)Nc1ccc(N2CCOCC2)nc1,test_scaffolds
CCn1c(C)cc(C(=O)NCCn2c(C)nc3ccccc32)c1C,test_scaffolds
CCn1c(C)cc(C(=O)Nc2ccc3c(c2)NC(=O)CS3)c1C,test_scaffolds
CCn1c(C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C,test_scaffolds
CCC1CCCN(C(=O)c2cc(Cl)c3c(c2)OCO3)C1,test_scaffolds
CCC1CCCN(C(=O)c2ccc(NC(=O)c3cccs3)cc2)C1,test_scaffolds
CCC1CCCN(C(=O)c2nc3nccc(C)n3n2)C1,test_scaffolds
CCC1CCCN(C(=O)c2ccc(S(=O)(=O)NC)o2)C1,test_scaffolds
O=C(c1ccc(F)c(F)c1)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cn1,test_scaffolds
NC(=O)N1CCCC(C(=O)N2CCN(C(=O)c3ccco3)CC2)C1,test_scaffolds
CS(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
O=C(c1ccco1)N1CCN(C(=O)c2cccc3cn[nH]c23)CC1,test_scaffolds
O=C(c1ccco1)N1CCN(C(=O)c2c(F)cccc2Cl)CC1,test_scaffolds
Cc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1C,test_scaffolds
CSc1ccc(C(C)NC(=O)c2ccc(C)n2C)cc1,test_scaffolds
CSc1ccc(C(C)NC(=O)c2cc(Cl)cn2C)cc1,test_scaffolds
CCn1c(C)cc(C(=O)N2CCN(c3cccc(C)c3)CC2)c1C,test_scaffolds
CCOc1cc2c(cc1NC(=O)c1cc(C)n(CC)c1C)OC(C)C2,test_scaffolds
O=C(CCc1nnc(-c2ccsc2)o1)OCc1ccccc1Cl,test_scaffolds
COC(=O)c1cc(CN(C)C(=O)c2cc(C)n(C3CC3)c2C)oc1C,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1ccccc1,test_scaffolds
CCOc1ccccc1N1CC(C(=O)N(C)c2ccccc2)CC1=O,test_scaffolds
CC(=O)Nc1cccc(NC(C)c2nc(-c3cccs3)no2)c1C,test_scaffolds
CN(C)S(=O)(=O)Oc1ccnc2cc(Cl)ccc12,test_scaffolds
O=C(c1ccccc1)N1CCN(CC(O)c2ccco2)CC1,test_scaffolds
C=Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,test_scaffolds
O=C(Nc1cc2c(cc1Cl)OCO2)C1CC=CCC1,test_scaffolds
CC(C)(C)c1nnc(CN2CCN(c3ncccn3)CC2)o1,test_scaffolds
COC(=O)c1oc(CSc2nc3nc(C)cc(C)n3n2)cc1C,test_scaffolds
O=C(Nc1cccc(-n2cnnn2)c1)c1cncc(Br)c1,test_scaffolds
O=C(COc1ccc(F)c(F)c1)NC(C1CC1)C1CC1,test_scaffolds
COc1ccc(Cl)cc1CC(=O)Nc1cccc(-n2cnnn2)c1,test_scaffolds
CC(=O)c1ccccc1OCC(O)CN1CC(C)OC(C)C1,test_scaffolds
CC1COCCN1Cc1nc(-c2cccc(Br)c2)no1,test_scaffolds
CC1COCCN1CC(=O)N(CCC(N)=O)c1ccc(F)cc1,test_scaffolds
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN1CCOCC1C,test_scaffolds
COC(=O)c1ccccc1N(C)C(=O)CN1CCOCC1C,test_scaffolds
CC1COCCN1Cc1noc(-c2ccc(Cl)cc2)n1,test_scaffolds
CC(O)CN(CC(C)O)C(=O)C1(c2ccccc2)CCCC1,test_scaffolds
Cc1cccc(C)c1OCCC(=O)Nc1cccc(C(N)=O)c1C,test_scaffolds
CC(C)C(=O)Nc1cccc(CNC(=O)C2CCCN(C(N)=O)C2)c1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)Nc1ccc(N2CCNC(=O)C2)nc1,test_scaffolds
Cc1cccc(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)n1,test_scaffolds
CC1CN(CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)CC(C)O1,test_scaffolds
CCC(C(=O)Nc1ccc(OC)cc1)N1CC(C)OC(C)C1,test_scaffolds
CCCn1nc(C(=O)N2CCCC2c2ccncc2)ccc1=O,test_scaffolds
CCCCNC(=O)C(C)Sc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CCN(CC)C(=O)C(C)Sc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
O=C1CC(C(=O)N2CCCC2c2ccncc2)c2ccc(F)cc2N1,test_scaffolds
CCC(=O)Nc1ccc(C2=Nn3c(C)nnc3SC2)cc1,test_scaffolds
CC(=O)Nc1ccc(C2=Nn3c(C)nnc3SC2)cc1,test_scaffolds
Cc1nn2c(C)c(C(=O)c3ccc(Cl)cc3)sc2nc1=O,test_scaffolds
CN(C)C(CNC(=O)c1ccc(C#N)cc1)c1cccs1,test_scaffolds
CC(NC(=O)Cc1ccc(F)cc1)c1ccc(S(N)(=O)=O)cc1,test_scaffolds
CC(NC(=O)c1cc(Cl)c[nH]1)c1ccc(S(N)(=O)=O)cc1,test_scaffolds
O=C(N1CCOCC1)N1CCCC1c1ccc2c(c1)OCCO2,test_scaffolds
N#Cc1ccc(NC(=O)N(Cc2ccccc2F)C2CC2)cc1,test_scaffolds
O=C(NCc1cc(Cl)c2c(c1)OCCCO2)N1CCOCC1,test_scaffolds
Cc1oc2nc[nH]c(=O)c2c1C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
CCC(C)NC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
CCC(C)NC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
COC(=O)c1ccc(CNC(=O)NCc2ccc(F)c(C)c2)cc1,test_scaffolds
O=C(NCC1(c2ccccc2)CC1)N1CCOCC1,test_scaffolds
CCOc1ccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)cc1,test_scaffolds
CCC(C(=O)Nc1ccc(OC)cc1)N1CCOCC1,test_scaffolds
COc1ccc(-c2nnc(CN3CCN(C(C)=O)CC3)o2)cc1,test_scaffolds
CCC(C(=O)Nc1ccc(OC)cc1)N1CCN(C(C)=O)CC1,test_scaffolds
Cc1ccc(CNC(=O)NCc2cccc(C(N)=O)c2)cc1F,test_scaffolds
NC(=O)c1cccc(CNC(=O)NCc2ccccc2F)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(C(N)=O)c2)cc1,test_scaffolds
NC(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCC(O)c2ccccc2F)cc1,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1ccccc1F,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1ccccc1,test_scaffolds
Cc1cccc(NC(=O)NCC(O)c2ccccc2F)c1,test_scaffolds
COc1ccccc1NC(=O)NCC(O)c1ccccc1F,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1ccc(F)cc1,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1cccc(Cl)c1,test_scaffolds
N#Cc1ccc(NC(=O)Nc2cccc(NC(=O)NC3CC3)c2)cc1,test_scaffolds
COc1cc(C(C)NC(=O)C2CC2)ccc1OCC(F)(F)F,test_scaffolds
COc1ccc(OC)c(CN(C(=O)Nc2ccccc2)C2CC2)c1,test_scaffolds
CCC(NC(=O)Cc1cccc(F)c1)c1ccccc1OC(F)F,test_scaffolds
COCCN(Cc1ccco1)C(=O)Nc1cccc2ccccc12,test_scaffolds
COCCN(Cc1ccco1)C(=O)Nc1nc2ccccc2s1,test_scaffolds
COCc1ccc(CNC(=O)NCc2ccccc2F)cc1,test_scaffolds
COCc1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,test_scaffolds
COCc1ccc(CNC(=O)NCc2ccccc2)cc1,test_scaffolds
COc1ccccc1CNC(=O)N(C)Cc1cccc(C#N)c1,test_scaffolds
O=C(NCCc1ccccc1)NCCN1CCOCC1,test_scaffolds
CC(C)C(CNC(=O)NCCc1ccccc1)N1CCOCC1,test_scaffolds
CCC(NC(=O)Cc1ccccc1F)c1ccccc1OC(F)F,test_scaffolds
Cc1nn(C)c2sc(C(=O)NCCC(C)(C)C)cc12,test_scaffolds
CC1CN(C(=O)NCc2ccccc2CN2CCCC2=O)CC(C)O1,test_scaffolds
COCc1ccccc1CNC(=O)N(C)Cc1cccc(C#N)c1,test_scaffolds
CCN(Cc1ccccc1NC(=O)c1cccc2cn[nH]c12)C(C)=O,test_scaffolds
CNC(=O)C1CN(Cc2ccc(C(N)=O)cc2)c2ccccc2O1,test_scaffolds
CCOCc1ccc(CNC(=O)N(C)Cc2cccc(C#N)c2)cc1,test_scaffolds
Cn1cccc1C(=O)CSc1n[nH]c(=O)n1C1CC1,test_scaffolds
CN(C)C(=O)C1CN(Cc2ccc(C(N)=O)cc2)c2ccccc2O1,test_scaffolds
CCOc1ccc(OCCNC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
CCCNC(=O)CNC(=O)c1cc(C(C)C)nc2ccccc12,test_scaffolds
CCCNC(=O)CNC(=O)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
Cc1ccc(F)c(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
O=C(Nc1ccccc1SC(F)F)c1n[nH]c(=O)c2ccccc12,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cnccn2)cc1,test_scaffolds
CCC(CNC(=O)c1cnc(C)cn1)c1ccccc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cnc(C)cn2)cc1,test_scaffolds
O=C(Nc1ccc(OC(=O)C2CCC2)cc1)c1cccs1,test_scaffolds
Cc1ccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)cc1,test_scaffolds
Cc1nc2cc(NC(=O)CSc3ccncc3)ccc2o1,test_scaffolds
O=C(Nc1cccc(F)c1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CC(NC(=O)c1ccccc1)C(=O)NCC1CCCO1,test_scaffolds
COc1ccc(OCc2cc(C(=O)NCC3CCCO3)c(C)o2)cc1,test_scaffolds
COc1ccc(-c2cc(C(=O)NCC3CCCO3)sc2C)cc1,test_scaffolds
Cc1cc(C)nc(SCC(=O)Nc2ccc3oc(C)nc3c2)n1,test_scaffolds
CCC(C)C(NC(=O)c1ccccc1)C(=O)NCC1CCCO1,test_scaffolds
CC(C)C(NC(=O)c1ccccc1F)C(=O)NCC1CCCO1,test_scaffolds
CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)NCC1CCCO1,test_scaffolds
O=C(NCC1CCCO1)c1cc(=O)c2ccccc2o1,test_scaffolds
O=C(CNC(=O)c1ccccc1)NCC1CCCO1,test_scaffolds
CC(C)(C)c1ccc(C(=O)NCC(=O)NCC2CCCO2)cc1,test_scaffolds
O=C(CNC(=O)c1cccc(Cl)c1)NCC1CCCO1,test_scaffolds
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)NCC1CCCO1,test_scaffolds
CCOc1ccc(C(=O)NCC(=O)NCC2CCCO2)cc1,test_scaffolds
CC(=O)NC(CC(=O)NCC1CCCO1)c1ccc(C)cc1,test_scaffolds
COc1ccc(C(CC(=O)NCC2CCCO2)NC(C)=O)cc1,test_scaffolds
O=C(NCC1CCCO1)c1occc1-c1ccccc1,test_scaffolds
COc1cccc(NC(=O)c2c(C)noc2C(C)C)c1,test_scaffolds
CCOc1ccc(NC(=O)c2c(C)noc2C(C)C)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
CC(NC(=O)CCC(=O)c1ccccc1)c1ccncc1,test_scaffolds
CCc1ccc(C(=O)CCC(=O)NC(C)c2ccncc2)cc1,test_scaffolds
Cc1ccc(N2CC(C(=O)NC(C)c3ccncc3)CC2=O)cc1,test_scaffolds
CCc1ccc(N2CC(C(=O)NC(C)c3ccncc3)CC2=O)cc1,test_scaffolds
CC(NC(=O)CCNS(=O)(=O)c1ccccc1)c1ccncc1,test_scaffolds
CN(Cc1nc(-c2ccsc2)no1)Cc1nc2ccccc2s1,test_scaffolds
CCc1ccccc1N1CC(C(=O)NC(C)c2ccncc2)CC1=O,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NC(C)c2ccncc2)cc1,test_scaffolds
CC(NC(=O)CNC(=O)c1ccccc1)c1ccncc1,test_scaffolds
CC(NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1)c1ccncc1,test_scaffolds
CC(NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccncc1,test_scaffolds
CCOc1ccc(C(=O)NCC(=O)NC(C)c2ccncc2)cc1,test_scaffolds
CC(NC(=O)c1ccc2c(c1)OCC(=O)N2)c1ccncc1,test_scaffolds
CC(NC(=O)c1cccc(N2CCCS2(=O)=O)c1)c1ccncc1,test_scaffolds
Cc1csc(SCC(=O)N2CCCC(C(N)=O)C2)n1,test_scaffolds
O=C(Cc1cccs1)NCc1nnc2ccc(C(F)(F)F)cn12,test_scaffolds
CN(Cc1cccs1)C(=O)Cn1nc(-c2cccs2)oc1=O,test_scaffolds
O=c1oc(-c2cccs2)nn1Cc1nc(-c2cccs2)no1,test_scaffolds
Cc1cc(COC(=O)CCNC(=O)c2ccccc2)on1,test_scaffolds
Cc1noc(C)c1CN1CCN(S(=O)(=O)N(C)C)CC1,test_scaffolds
CN(C)S(=O)(=O)N1CCN(Cc2cccc(C#N)c2)CC1,test_scaffolds
CC(c1ccc(F)cc1)N1CCN(S(=O)(=O)N(C)C)CC1,test_scaffolds
CC(=O)Nc1ccc(SCC(=O)N2CCCC3CCCCC32)cc1,test_scaffolds
Nc1nc(N)nc(-c2c(Cl)cccc2Cl)n1,test_scaffolds
Nc1nc(N)nc(-c2ccc(Cl)cc2Cl)n1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccccc2OCC(N)=O)s1,test_scaffolds
O=C(OCc1noc(-c2ccc(F)cc2)n1)c1ccc2ccccc2n1,test_scaffolds
Cc1ccc(C(=O)OCc2noc(-c3ccc(F)cc3)n2)s1,test_scaffolds
O=C(OCc1noc(-c2ccc(F)cc2)n1)c1cccs1,test_scaffolds
Cc1oc(NC(=O)C(C)NC(c2ccccc2)C(C)C)c(C#N)c1C,test_scaffolds
Cc1cc(C)cc(C(=O)N2CCN(CC(O)c3cccs3)CC2)c1,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)c2cccc(F)c2)CC1,test_scaffolds
COC(=O)c1occc1CN1CCN(C(=O)c2cccc(F)c2)CC1,test_scaffolds
Cc1cc(C(=O)CN2CCN(C(=O)c3cccc(F)c3)CC2)c(C)[nH]1,test_scaffolds
NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCC2CC2)c1,test_scaffolds
O=C(Nc1ccc(F)cc1F)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CCC(C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1,test_scaffolds
CNc1snc(C)c1C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
O=C(CN1CCN(C(=O)c2ccoc2)CC1)NCC(F)(F)F,test_scaffolds
COCC(C)NC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
COc1cccc(C(=O)NCCc2nccn2Cc2ccccc2)c1,test_scaffolds
COCC(C)NC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
COCC(C)NC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2,test_scaffolds
COCC(C)NC(=O)C1CCCN(C(=O)c2ccco2)C1,test_scaffolds
COCC(C)NC(=O)c1cccnc1Sc1ccc(C)cc1C,test_scaffolds
CNc1snc(C)c1C(=O)Nc1nccs1,test_scaffolds
Cc1noc(C)c1CSc1ccccc1C(=O)N1CCOCC1,test_scaffolds
CCN(CC)C(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
CCN(CC)C(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
CC(=O)N1CCN(C(=O)CCc2c(C)nc3cc(C)nn3c2C)CC1,test_scaffolds
CC(=O)N1CCN(C(=O)Cn2cnc3c(cnn3C)c2=O)CC1,test_scaffolds
CC(=O)N1CCN(C(=O)CCn2cnc3sccc3c2=O)CC1,test_scaffolds
CC(=O)N1CCN(C(=O)c2cc(C(C)C)nc3c2c(C)nn3C)CC1,test_scaffolds
CC(=O)N1CCN(C(=O)c2c(C)oc(C)c2C)CC1,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CCn1ncc(Br)c1C(=O)Nc1nc(C)cs1,test_scaffolds
COc1ccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)cc1OC,test_scaffolds
O=C(Nc1ccccc1F)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CCOc1ncccc1NC(=O)c1ccc(C(C)=O)s1,test_scaffolds
CCOc1ncccc1NC(=O)c1cc(C)oc1C,test_scaffolds
Nc1nc(N)nc(-c2ccccc2Br)n1,test_scaffolds
O=C1CCCCCN1CSc1nc2ccccc2[nH]1,test_scaffolds
Cc1nn2c(nc1=O)SCC2(O)c1ccc(Cl)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)cc1,test_scaffolds
CCCOc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
O=S(=O)(NCc1cccc(Br)c1)N1CCOCC1,test_scaffolds
Cc1cc(C)c(OCC(O)CN2CC(C)OC(C)C2)c(C)c1,test_scaffolds
COc1ccc(OCC(O)CN2CCOCC2)c(C(C)(C)C)c1,test_scaffolds
O=c1[nH]c2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2,test_scaffolds
Cn1c(=O)[nH]c2c(c1=O)C1(CCCC1)Cc1ccccc1-2,test_scaffolds
Cc1cccc(C)c1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
Cc1ccccc1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
Cc1cc(C)cc(NC(=O)CSc2nncc(=O)n2N)c1,test_scaffolds
Nn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nncc1=O,test_scaffolds
Cc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1C,test_scaffolds
CCc1ccccc1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
O=C(NC1CCCCC1)N1CCN(c2ccc3nnnn3n2)CC1,test_scaffolds
Nn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nncc1=O,test_scaffolds
Cc1cccc(NC(=O)CSc2nncc(=O)n2N)c1Cl,test_scaffolds
CC(C)c1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,test_scaffolds
CC(c1cccs1)N(C)CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O,test_scaffolds
Cc1noc(C)c1CN1c2ccc(S(N)(=O)=O)cc2CC1C,test_scaffolds
CC(=O)c1cccc(OCC(O)CN2CCOCC2)c1,test_scaffolds
C=CCNC(=O)CN1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
COc1cccc2c(=O)[nH]c(-c3ccc(C(N)=O)cc3)nc12,test_scaffolds
Cc1cc(C)n2ncc(NC(=O)c3ccccc3)c2n1,test_scaffolds
CCCn1cnc2c3c(sc2c1=O)SCC(=O)N3,test_scaffolds
CCn1cnc2c3c(sc2c1=O)SCC(=O)N3,test_scaffolds
CCOCCCn1cnc2c3c(sc2c1=O)SCC(=O)N3,test_scaffolds
COCCn1cnc2c3c(sc2c1=O)SCC(=O)N3,test_scaffolds
CC(C)OCCCn1cnc2c3c(sc2c1=O)SCC(=O)N3,test_scaffolds
COc1cccc2c(=O)[nH]c(-c3ccc(N)cc3)nc12,test_scaffolds
Cc1nc(-c2c[nH]c(C(=O)Nc3cccnc3)c2)cs1,test_scaffolds
Cc1ccc(C(=O)NCC(=O)Nc2cccnc2)s1,test_scaffolds
CC(C(=O)NCCc1cccs1)n1cncn1,test_scaffolds
CC1(C)C2CCC1(C(=O)N1CCCCCC1)c1nc(C#N)c(C#N)nc12,test_scaffolds
Cc1ccc(OCC(=O)Nc2nnc(S(C)(=O)=O)s2)cc1,test_scaffolds
CCOc1ncccc1NC(=O)C1Cc2ccccc2C(=O)O1,test_scaffolds
CCOc1ncccc1NC(=O)C1CC(=O)Nc2cc(F)ccc21,test_scaffolds
CCOc1ncccc1NC(=O)C1CC2CCC1C2,test_scaffolds
CCOc1cc2c(cc1CNC(=O)C(C)n1cncn1)OC(C)C2,test_scaffolds
CCc1nnc(NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)s1,test_scaffolds
Cc1nnc(NC(=O)c2cc(-c3ccc(C)c(C)c3)on2)s1,test_scaffolds
C=CCNC(=O)C(C)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CCOc1ncccc1NC(=O)c1cnn(C)c1C,test_scaffolds
CCOc1ncccc1NC(=O)c1cc(C)c(C)s1,test_scaffolds
CCOc1ccc(-c2cc(C(=O)Nc3nnc(CC)s3)no2)cc1,test_scaffolds
CC(C(=O)Nc1ccc2c(c1)CCC2)n1cncn1,test_scaffolds
CC1CCc2nc(NC(=O)C(C)n3cncn3)sc2C1,test_scaffolds
Cc1noc(CN2CCN(C(=O)c3ccoc3)CC2)n1,test_scaffolds
CC(C)(CO)NC(=O)C1CC2CCCC(C1)C2=O,test_scaffolds
CCOc1ncccc1NC(=O)c1ccc(C)s1,test_scaffolds
CCOc1ncccc1NC(=O)c1sccc1C,test_scaffolds
CCOc1ncccc1NC(=O)Cc1cccs1,test_scaffolds
CC(C)c1noc(CN2CCN(C(=O)c3ccoc3)CC2)n1,test_scaffolds
COc1c(C)cc(S(=O)(=O)n2nnc3ccccc32)c(C)c1C,test_scaffolds
CCc1ccc(OC)c(S(=O)(=O)N2CCN=C2c2ccccc2)c1,test_scaffolds
CC(=O)NC(C)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1cnn2c(C)cc(C)nc12,test_scaffolds
CCCc1ccc(NC(=O)c2cnn3c(C)cc(C)nc23)cc1,test_scaffolds
CC1CCCCC1NC(=O)c1ccc(N2CCOCC2)nc1,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c(C(=O)NC(C)C)cc(C3CC3)nc21,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3cc(C(C)(C)C)ccc3O)c2n1,test_scaffolds
CCC(CC)C(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,test_scaffolds
O=C(Cc1n[nH]c(=O)c2ccccc12)NCC1CCCCC1,test_scaffolds
CCOc1ccc(C(=O)CCC(=O)NC2CCC(C)CC2)cc1,test_scaffolds
Cc1cc(C(=O)CCC(=O)NC2CCC(C)CC2)c(C)s1,test_scaffolds
CC(=O)c1ccc(N2CCN(C(=O)C3CCOCC3)CC2)cc1,test_scaffolds
C=CCNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)o1,test_scaffolds
CC(NC(=O)Nc1ccccc1)C(=O)N1CCOC(C)(C)C1,test_scaffolds
CC1(C)CN(C(=O)CCCNC(=O)c2ccsc2)CCO1,test_scaffolds
CC1(C)CN(C(=O)c2cc(C3CC3)nc3ccccc23)CCO1,test_scaffolds
CC(=O)c1ccc(C(=O)N2CCOC(C)(C)C2)s1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CN1CC(C)OCC1C,test_scaffolds
Cc1cccc(C)c1NC(=O)CN1CC(C)OCC1C,test_scaffolds
COc1ccc(C)cc1NC(=O)CN1CC(C)OCC1C,test_scaffolds
Cc1ccc(NC(=O)CN2CC(C)OCC2C)cc1C,test_scaffolds
Cc1ccc(NC(=O)CN2CC(C)OCC2C)c(Cl)c1,test_scaffolds
Cc1[nH]c(C(=O)N2CCOC(C)(C)C2)c(C)c1C(=O)OC(C)C,test_scaffolds
Cc1cc(NC(=O)CN2CC(C)OCC2C)ccc1Br,test_scaffolds
CC1(C)CN(C(=O)c2cc(Br)c[nH]2)CCO1,test_scaffolds
Cc1cc(C)c(NC(=O)CN2CC(C)OCC2C)c(C)c1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)CN2CC(C)OCC2C)cc1,test_scaffolds
Cc1ccc(NC(=O)CN2CC(C)OCC2C)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)C23CC4CC(CC(O)(C4)C2)C3)nc1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CN1CC(C)OCC1C,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCOC(C)(C)C2)s1,test_scaffolds
CCCCn1nc(C(=O)Nc2ccc(C)cn2)ccc1=O,test_scaffolds
CCCc1cc(C(=O)N2CCOC(C)(C)C2)[nH]n1,test_scaffolds
CCOc1ccc(NC(=O)CN2CC(C)OCC2C)cc1OCC,test_scaffolds
CC1(C)CN(C(=O)CCc2nc(-c3ccco3)no2)CCO1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)CN2CC(C)OCC2C)cc1,test_scaffolds
Cc1nc(Cc2ccccc2)sc1C(=O)N1CCOC(C)(C)C1,test_scaffolds
CC1(C)CN(C(=O)c2c[nH]c3ccccc3c2=O)CCO1,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)N2CCOC(C)(C)C2)c1,test_scaffolds
CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCOC(C)(C)C2)o1,test_scaffolds
CCOc1ccc(OCC(=O)N2CCC(C)CC2)cc1,test_scaffolds
Cc1ccc(NC(=O)CCn2ccc3ccccc32)nc1,test_scaffolds
Cc1n[nH]c(=O)c2c(NC(=O)CN3CC(C)OCC3C)oc(C)c12,test_scaffolds
Cc1ccnc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)c1,test_scaffolds
Cc1ccnc(NC(=O)CCn2nnc3ccccc3c2=O)c1,test_scaffolds
Cc1cccnc1NC(=O)Cc1cc(Cl)c2c(c1)OCCCO2,test_scaffolds
O=C(Nc1ccccn1)c1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1csc(SCc2ccc(C(=O)Nc3ccccn3)cc2)n1,test_scaffolds
O=C(CSc1ccc2c(c1)CCC2)Nc1ccccn1,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)Nc3ccccn3)c(C)n2n1,test_scaffolds
O=C(COc1ccccc1)NCC(=O)Nc1ccccn1,test_scaffolds
COc1cccc(SCC(=O)Nc2cc(C)on2)c1,test_scaffolds
COc1cccc(SCc2nnc(-c3cccs3)o2)c1,test_scaffolds
Cc1ccc(-c2cc(C(=O)Nc3nnc(C(C)C)s3)no2)cc1,test_scaffolds
Cc1ccc(-c2cc(C(=O)Nc3nnc(C)s3)no2)cc1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(-c3ccc(C)cc3)on2)s1,test_scaffolds
N#Cc1nc(-c2cccs2)oc1NCc1ccc(F)cc1,test_scaffolds
CCCCOc1ccccc1C(=O)Nc1nnc(C)s1,test_scaffolds
CCC(Oc1ccc(F)cc1)C(=O)Nc1nnc(C)s1,test_scaffolds
CCCCOc1cccc(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
CC(C)(C)c1nc(C#N)c(NCc2cccnc2)o1,test_scaffolds
CCC(Oc1ccccc1F)C(=O)Nc1nnc(C)s1,test_scaffolds
CCC(Oc1ccccc1F)C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
CCOc1c(Cl)cc(C(=O)Nc2nnc(CC)s2)cc1Cl,test_scaffolds
CCC(Oc1ccc(F)cc1)C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
CCc1nnc(NC(=O)C(CC)Oc2ccccc2F)s1,test_scaffolds
Cc1cccc(C(=O)Nc2nnc(S(C)(=O)=O)s2)c1,test_scaffolds
CCCOc1ccccc1C(=O)Nc1nnc(S(C)(=O)=O)s1,test_scaffolds
O=C(COc1ccccc1Cl)Nc1ccnn1C1CCCC1,test_scaffolds
O=C(COc1ccccc1)Nc1ccnn1C1CCCC1,test_scaffolds
O=C(COc1ccc(F)cc1)Nc1ccnn1C1CCCC1,test_scaffolds
CCOc1cccc(C(=O)Nc2nnc(S(=O)(=O)CC)s2)c1,test_scaffolds
Cc1ccccc1OCC(=O)Nc1cc(-c2ccccc2)no1,test_scaffolds
Cc1ccc(-c2cc(C(=O)Nc3ccc(C(N)=O)cc3)no2)cc1,test_scaffolds
N#CCS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
COc1ccccc1OCC(=O)Nc1cc(-c2ccccc2)no1,test_scaffolds
Cc1cccc(OCC(=O)Nc2nnc(S(C)(=O)=O)s2)c1,test_scaffolds
CCCCS(=O)(=O)c1nnc(NC(=O)c2cccc(C)c2)s1,test_scaffolds
COc1ccccc1OC(C)C(=O)Nc1cc(-c2ccccc2)no1,test_scaffolds
CCc1nnc(NC(=O)C(CC)Oc2ccc(F)cc2)s1,test_scaffolds
CC(Oc1ccc(F)cc1)C(=O)Nc1nnc(S(C)(=O)=O)s1,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(SCC#N)s2)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)CC#N)s2)cc1,test_scaffolds
Cc1cccc(OCC(=O)Nc2nnc(S(C)(=O)=O)s2)c1C,test_scaffolds
Cc1ccc(OCC(=O)Nc2nnc(S(C)(=O)=O)s2)cc1C,test_scaffolds
Cc1cccc(C)c1OCC(=O)Nc1nnc(S(C)(=O)=O)s1,test_scaffolds
CCS(=O)(=O)c1nnc(NC(=O)COc2ccc(F)cc2)s1,test_scaffolds
CSc1ncc(Cl)c(C(=O)Oc2cccnc2)n1,test_scaffolds
CCSc1ncc(Cl)c(C(=O)N2CCC(C(=O)OC)CC2)n1,test_scaffolds
CCSc1ncc(Cl)c(C(=O)NCc2cccnc2)n1,test_scaffolds
CCSc1ncc(Cl)c(C(=O)Oc2cccnc2)n1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)cc1,test_scaffolds
CC(=O)NCCNC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
CC(=O)NCCNC(=O)c1cc2ccc(F)cc2nc1C,test_scaffolds
CC(=O)NCCNC(=O)c1ccc(OCc2noc(C)n2)cc1,test_scaffolds
CC(=O)NCCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
CC(=O)NCCNC(=O)c1cccc2ncccc12,test_scaffolds
CC(=O)NCCNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
CC(=O)NCCNC(=O)c1sc(C)nc1-c1ccccc1,test_scaffolds
CC(=O)NCCNC(=O)c1occc1-c1ccccc1,test_scaffolds
O=C(NCC1CN(Cc2ccccc2)CCO1)C1CCCCC1,test_scaffolds
COc1cc(C(=O)NCC(c2cccs2)N(C)C)cc(OC)c1C,test_scaffolds
CN(C)C(CNC(=O)c1cccnc1)c1cccs1,test_scaffolds
O=C(COc1ccc(F)c(F)c1)NCc1cccs1,test_scaffolds
CN(C)C(CNC(=O)c1ccc(F)cc1F)c1cccs1,test_scaffolds
Cc1cccc(C(=O)NCC(c2cccs2)N(C)C)c1C,test_scaffolds
Cc1occc1C(=O)NCC(c1cccs1)N(C)C,test_scaffolds
Cc1ccc(C(=O)NCC(c2cccs2)N(C)C)cn1,test_scaffolds
CN(C)C(CNC(=O)c1ccc(C(F)(F)F)nc1)c1cccs1,test_scaffolds
COC(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
COc1cc(C(=O)NCCCN2CCOCC2)cc(OC)c1C,test_scaffolds
COCCCNC(=O)C1CCCN(C(=O)c2ccco2)C1,test_scaffolds
COCCCNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
CC(NC(=O)C(NC(=O)c1ccco1)C(C)C)c1ccccc1,test_scaffolds
O=C(NCCNS(=O)(=O)c1ccccc1)Nc1cccnc1,test_scaffolds
CC(NC(=O)c1csc(-c2ccco2)n1)c1ccc2c(c1)OCO2,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)NCc1ccc(Cl)cc1,test_scaffolds
Cc1c(Cl)ccc2sc(NC(=O)c3ccncc3)nc12,test_scaffolds
Cc1ccc2ncc(C(=O)OCC(=O)NC(C)C)c(=O)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)OCC(C)C)c(=O)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)OCC3CCCCC3)c(=O)n2c1,test_scaffolds
O=C(CCc1cccnc1)NCCOc1cccc(F)c1,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)NCCOc3cccc(F)c3)cc21,test_scaffolds
O=C(NCCOc1cccc(F)c1)c1cc(C2CC2)on1,test_scaffolds
N#Cc1ncn(CC(=O)NC(c2ccccc2)C2CC2)n1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(SCC#N)s2)cc1,test_scaffolds
CC(C)CC(=O)NCC(c1cccs1)N1CCOCC1,test_scaffolds
COc1ccc(CCNc2ccc3nncn3n2)cc1OC,test_scaffolds
CCc1ccc(O)c(-c2cc(C(=O)NCc3ccccc3)[nH]n2)c1,test_scaffolds
CCc1nnc2n1N=C(c1cccc(OC)c1)CS2,test_scaffolds
CCc1nnc2n1N=C(c1ccc(C)c(C)c1)CS2,test_scaffolds
CCOc1ccccc1OCC(=O)Nc1nncs1,test_scaffolds
Cc1ccc(OCC(=O)Nc2nncs2)c(Br)c1,test_scaffolds
COc1ccc(CNc2oc(-c3cccs3)nc2C#N)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)cc1C,test_scaffolds
Cc1ccc(C)c(OCc2nnc(SCc3nnc(C)o3)o2)c1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)N=c2[nH]c(C)cs2)c1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)N=c2[nH]c(C)c(C)s2)c1,test_scaffolds
COCc1nnc(NC(=O)c2c(OC)cccc2OC)s1,test_scaffolds
CCCC(=O)Nc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
O=C(COc1cccc(Cl)c1)Nc1ccnn1C1CCCC1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)N(C)Cc2ccccc2C)n(C)c1,test_scaffolds
Cc1oc2nc[nH]c(=O)c2c1C(=O)NCC1COc2ccccc2O1,test_scaffolds
O=C(NC1CC1)c1cccnc1Nc1cccc(C(F)(F)F)c1,test_scaffolds
O=C(CSc1ccccc1Cl)NCCN1CCOCC1,test_scaffolds
O=C(CSc1ccc(F)cc1)NCCN1CCOCC1,test_scaffolds
CC(C)c1noc(C(C)Sc2nncn2C)n1,test_scaffolds
CC(C)c1noc(C(C)Sc2nnc(C(F)(F)F)n2N)n1,test_scaffolds
Cc1csc(N2CCN(C(=O)c3cc4c(s3)CCC4)CC2)n1,test_scaffolds
COc1cccc(CCC(=O)N2CCN(c3nc(C)cs3)CC2)c1,test_scaffolds
Cc1csc(N2CCN(C(=O)CCc3ccc(C#N)cc3)CC2)n1,test_scaffolds
CC(C)c1noc(C(C)Sc2nnc(C(C)(C)C)n2N)n1,test_scaffolds
Cn1c(COc2ccc(Cl)cc2)nnc1SCc1cccnc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(F)cc2F)c1C,test_scaffolds
CC(C)(C)NC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1Cl,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(OCC)cc2)s1,test_scaffolds
CCCc1nnc(NC(=O)C(C)Oc2ccc(C)c(C)c2)s1,test_scaffolds
C=CCOc1ccc(C(=O)Nc2nnc(CCC)s2)cc1,test_scaffolds
CCCc1nnc(NC(=O)C(C)Oc2cc(C)cc(C)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)C(CC)Oc2ccccc2F)s1,test_scaffolds
CCCc1nnc(NC(=O)C(CC)Oc2ccc(F)cc2)s1,test_scaffolds
COc1ccc(CCNc2nn3cnnc3c3ccccc23)cc1OC,test_scaffolds
Cc1ccc2c(C)c(C(=O)Nc3ccc4c(c3)NC(=O)CO4)oc2c1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1Cl,test_scaffolds
C=CCOc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)N3CCOCC3)c12,test_scaffolds
CC(C)(C)n1nnnc1SCC(=O)Nc1nccs1,test_scaffolds
CC(Sc1nnnn1C(C)(C)C)C(=O)N(C)Cc1ccccc1,test_scaffolds
CC(Sc1nnnn1C(C)(C)C)C(=O)NC(C)c1ccccc1,test_scaffolds
CCN(C(C)=O)c1nc(CSc2nnnn2C(C)(C)C)cs1,test_scaffolds
Cc1csc(C(C#N)C(=O)CSc2nnnn2C(C)(C)C)n1,test_scaffolds
O=c1[nH]nc(SCc2cccnc2)n1CCc1ccccc1,test_scaffolds
O=c1c2ccccc2nc(SCc2cccnc2)n1C1CC1,test_scaffolds
Cc1noc(C(C)N2CCN(C(=O)c3cccs3)CC2)n1,test_scaffolds
CCn1c(SCC(=O)Nc2ccccc2)nc2ccsc2c1=O,test_scaffolds
COc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C(C)C,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)NCCCn1ccnc1,test_scaffolds
CN(C(=O)c1cc(Cl)ccn1)C1CCc2ccccc21,test_scaffolds
CC(=O)Nc1cc(S(=O)(=O)n2nnc3ccccc32)c(C)cc1C,test_scaffolds
O=C(NCC1CCN(c2ccccc2)C1)c1ccoc1,test_scaffolds
CCOC(=O)c1cnc2ccc(Cl)cn2c1=O,test_scaffolds
O=C(NC1CCCC(C(F)(F)F)C1)c1cccc(-n2cnnn2)c1,test_scaffolds
CC(NC(=O)CCc1c[nH]c2ccccc12)C1CCCO1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(NC(=O)c2ccncc2)cc1,test_scaffolds
CC(NC(=O)c1ccc2ncsc2c1)C1CCCO1,test_scaffolds
CC(NC(=O)c1ccc2c(c1)NC(=O)CS2)C1CCCO1,test_scaffolds
O=C(CC1C=CCC1)Nc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
COc1cccc(C(=O)N2CCN(Cc3c(C)noc3C)CC2)c1,test_scaffolds
CC(NC(=O)CC(NC(N)=O)c1ccccc1Cl)C1CCCO1,test_scaffolds
CN1C2Cc3cc4c(cc3C1Cc1cc3c(cc12)OCO3)OCO4,test_scaffolds
CC(NC(=O)CCc1ccc(S(N)(=O)=O)cc1)C1CCCO1,test_scaffolds
CC(NC(=O)Cc1csc(N2CCCC2=O)n1)C1CCCO1,test_scaffolds
CC(NC(=O)CCc1nnc(-c2ccccc2)o1)C1CCCO1,test_scaffolds
Cc1c(C(=O)NC(C)C2CCCO2)sc2ncn(C)c(=O)c12,test_scaffolds
Cc1cccc(N2CCN(C(C)C(=O)Nc3nccs3)CC2)c1,test_scaffolds
CC(NC(=O)c1ccc(-n2cncn2)cc1)C1CCCO1,test_scaffolds
CC(NC(=O)c1ccc2c(c1)CCC(=O)N2)C1CCCO1,test_scaffolds
CC(NC(=O)Cn1nc(-c2cccs2)oc1=O)C1CCCO1,test_scaffolds
Cc1ccc(CCC(=O)NC(C)C2CCCO2)cc1Cl,test_scaffolds
CC(NC(=O)Cn1nnn(-c2cccs2)c1=O)C1CCCO1,test_scaffolds
CC(NC(=O)CN(C)C(=O)c1ccccc1)C1CCCO1,test_scaffolds
CC(=O)Nc1nc(C(=O)NC(C)C2CCCO2)cs1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)NC(C)C3CCCO3)cn2)n1,test_scaffolds
CC(NC(=O)CC(NC(N)=O)c1ccccc1F)C1CCCO1,test_scaffolds
CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NC(C)C1CCCO1,test_scaffolds
CC(C)C(NC(=O)c1ccccc1)C(=O)NC(C)C1CCCO1,test_scaffolds
COc1ccc(OCC(=O)Nc2nncs2)c(C(C)(C)C)c1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccc(-n3cnnn3)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(-n3cnnn3)cc2)s1,test_scaffolds
CC(C)c1nnc(NC(=O)COc2ccc(-n3cnnn3)cc2)s1,test_scaffolds
COc1ccc(CCNc2nn3cnnc3c3ccccc23)cc1,test_scaffolds
CSc1nnc(NC(=O)CCC(=O)N2CCCCC2)s1,test_scaffolds
CSc1nnc(NC(=O)CCC(=O)N2CCCC(C)C2)s1,test_scaffolds
CSc1nnc(NC(=O)CCC(=O)N2CCCCCC2)s1,test_scaffolds
Cc1occc1C(=O)Nc1ccc(-n2cccn2)cc1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(-n3cccn3)cc2)c(C)o1,test_scaffolds
Cc1occc1C(=O)Nc1ccc(-n2cc(Br)cn2)cc1,test_scaffolds
CCn1cc(CNC(=O)Cc2ccc(OC)cc2)cn1,test_scaffolds
CCn1cc(CNC(=O)CSc2ccccc2)cn1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2cnn(C)c2)cc1,test_scaffolds
CC(NC(=O)CSc1ccccc1)c1cnn(C)c1,test_scaffolds
CC(NS(=O)(=O)c1cccs1)c1cnn(C)c1,test_scaffolds
CC(NC(=O)Cc1ccc(Br)cc1)c1cnn(C)c1,test_scaffolds
CC(NC(=O)Cc1ccc(F)cc1)c1cnn(C)c1,test_scaffolds
CC(NC(=O)Cc1ccc(Cl)cc1)c1cnn(C)c1,test_scaffolds
Cc1ccc(Cn2cc(NC(=O)Cc3c[nH]c4ccccc34)cn2)cc1,test_scaffolds
CCn1cc(NC(=O)c2c(-n3cccc3)sc3c2CCCC3)cn1,test_scaffolds
Cc1ccccc1Cn1cc(NC(=O)Cc2c[nH]c3ccccc23)cn1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)Nc1cnn(Cc2ccc(F)cc2)c1,test_scaffolds
CCCNc1nnc(SC(C)C(=O)N2CCCCCC2)s1,test_scaffolds
O=C(Nc1cnn(Cc2ccccc2Cl)c1)c1ccco1,test_scaffolds
O=C(Nc1cnn(Cc2ccc(Br)cc2)c1)c1ccco1,test_scaffolds
CCc1cc(C(N)=O)c(NC(=O)c2ccc3c(c2)OCO3)s1,test_scaffolds
Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)C1CCCO1,test_scaffolds
CCOc1cccc(C(=O)Nc2nc3ccccc3n2CC)c1,test_scaffolds
COc1ccc(CC(=O)Nc2nc3ccccc3n2C)cc1,test_scaffolds
Cn1c(NC(=O)c2ccccc2Br)nc2ccccc21,test_scaffolds
Cn1c(NC(=O)c2ccc(C#N)cc2)nc2ccccc21,test_scaffolds
Cn1c(NC(=O)c2c(F)cccc2Cl)nc2ccccc21,test_scaffolds
Cn1c(NC(=O)CSc2ccccc2)nc2ccccc21,test_scaffolds
COc1cccc(C(=O)Nc2nc3ccccc3n2C)c1OC,test_scaffolds
Cn1c(NC(=O)c2ccc(F)cc2F)nc2ccccc21,test_scaffolds
CCOc1ccc(C(=O)Nc2nc3ccccc3n2C)cc1OCC,test_scaffolds
Cn1c(NC(=O)c2cccc(Cl)c2)nc2ccccc21,test_scaffolds
Cn1c(NC(=O)c2cccc(C#N)c2)nc2ccccc21,test_scaffolds
CCOc1cccc(C(=O)Nc2nc3ccccc3n2C)c1,test_scaffolds
Cn1c(NC(=O)c2cccc(F)c2)nc2ccccc21,test_scaffolds
Cn1c(NC(=O)c2cc(F)ccc2F)nc2ccccc21,test_scaffolds
Cn1c(NC(=O)c2c(F)cccc2F)nc2ccccc21,test_scaffolds
CN(C)c1cccc(C(=O)Nc2nc3ccccc3n2C)c1,test_scaffolds
CC(C)Oc1ccc(C(=O)Nc2nc3ccccc3n2C)cc1,test_scaffolds
Cn1c(NC(=O)Cc2ccc(Cl)cc2)nc2ccccc21,test_scaffolds
CC(NS(=O)(=O)Cc1ccccc1)c1ccncc1,test_scaffolds
CC(NC(=O)C1CC1c1ccccc1)c1ccncc1,test_scaffolds
Cc1nn(-c2ccc(NC(=O)c3ccoc3C)cc2)c(C)c1Cl,test_scaffolds
Cc1cc(C(=O)Nc2ccc(-n3nc(C)c(Cl)c3C)cc2)c(C)o1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)CCc1ccccc1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Nc1ccccc1Cl,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Nc1cccc(Cl)c1Cl,test_scaffolds
COc1ccc(OC)c(NC(=O)Nc2c(C)nn(C)c2C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)Nc2c(C)nn(C)c2C)c1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Nc1ccc(C(C)C)cc1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)Nc1c(C)nn(C)c1C,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Nc1ccccc1C(F)(F)F,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)C1CC1c1ccccc1,test_scaffolds
Cc1nn(C)c(C)c1CN1CCN(C(=O)NC2CCCCC2)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2c(C)nn(C)c2C)CC1,test_scaffolds
CCn1nc(C)c(CNC(=O)Cc2ccc(F)cc2)c1C,test_scaffolds
Cc1nn(CCCNC(=O)c2ccco2)c(C)c1Br,test_scaffolds
Cc1nn(CCCNC(=O)C2CCCCC2)c(C)c1Br,test_scaffolds
CC(C)(C)C1CCC(C(=O)NCCCn2cccn2)CC1,test_scaffolds
O=C(NCCCn1cc(Br)cn1)C1CCCCC1,test_scaffolds
COc1ccc(CC(=O)NCc2cnn(C)c2)cc1,test_scaffolds
Cn1cc(CNC(=O)CSc2ccccc2)cn1,test_scaffolds
Cn1cc(CNC(=O)Cc2ccc(Br)cc2)cn1,test_scaffolds
Cn1cc(CNC(=O)Cc2ccc(Cl)cc2)cn1,test_scaffolds
CCn1nc(C)c(CN(C)C(=O)Cc2ccccc2)c1C,test_scaffolds
CCn1nc(C)c(CN(C)C(=O)Cc2ccc(F)cc2)c1C,test_scaffolds
CCn1nc(C)c(CN(C)C(=O)Cc2ccc(Cl)cc2)c1C,test_scaffolds
O=C(Nc1ccc(Br)c2cccnc12)c1cccnc1,test_scaffolds
COCC(=O)Nc1ccc(Br)c2cccnc12,test_scaffolds
COCCCC(=O)Nc1ccc(Br)c2cccnc12,test_scaffolds
CC(C)C(=O)Nc1ccc(Br)c2cccnc12,test_scaffolds
CN1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)C3)CC1,test_scaffolds
COc1cc(C)c(S(=O)(=O)N2CCCC2)cc1OC,test_scaffolds
COc1cc(F)c(S(=O)(=O)N2CCCC2)cc1OC,test_scaffolds
O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)c1cccnc1,test_scaffolds
CC(C)(C)NS(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
CCCCNS(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
C=CCN(CC=C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
O=C(Cn1ccc(C(F)(F)F)n1)N1CCCCCC1,test_scaffolds
O=C(Cn1nc(C(F)(F)F)cc1C1CC1)N1CCOCC1,test_scaffolds
CC1CN(C(=O)Cn2nc(C(F)(F)F)cc2C2CC2)CC(C)O1,test_scaffolds
COc1ccc2nc(NC(=O)c3cnn(C)c3)sc2c1,test_scaffolds
Cc1ccc2nc(NC(=O)c3cnn(C)c3)sc2c1,test_scaffolds
Cn1cc(C(=O)Nc2nc3ccccc3s2)cn1,test_scaffolds
CCn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cn1,test_scaffolds
Cn1nccc1C(=O)NC1CCCc2ccccc21,test_scaffolds
Cc1nc(NC(=O)C(C)Sc2nnnn2C(C)(C)C)sc1C,test_scaffolds
COc1cccc(CNC(=O)C(C)Sc2nnnn2C(C)(C)C)c1,test_scaffolds
Cc1ccccc1C(C)NC(=O)C(C)Sc1nnnn1C(C)(C)C,test_scaffolds
Cc1ccccc1CNC(=O)C(C)Sc1nnnn1C(C)(C)C,test_scaffolds
CC(Sc1nnnn1C(C)(C)C)C(=O)NCc1ccccc1F,test_scaffolds
CCCCN(CC)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
CN(C)S(=O)(=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
CC1CCCN(S(=O)(=O)N2CCCC2c2cccs2)C1,test_scaffolds
COc1ccc(CN2CCN(S(=O)(=O)N(C)C)CC2)cc1,test_scaffolds
COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2C(N)=O)c1,test_scaffolds
COCCOc1ccc(S(=O)(=O)N2CCCC2C(N)=O)cc1,test_scaffolds
COc1cc(C)c(S(=O)(=O)N2CCCC2C(N)=O)cc1OC,test_scaffolds
COc1cc(F)c(S(=O)(=O)N2CCCC2C(N)=O)cc1OC,test_scaffolds
CN(C)S(=O)(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
CC1CCCCN1S(=O)(=O)NCCc1cn2ccccc2n1,test_scaffolds
CC1CCCN(S(=O)(=O)NCCc2cn3ccccc3n2)C1,test_scaffolds
O=C(CCn1cc(Br)cn1)N1CCCCCC1,test_scaffolds
O=C(CCn1cc(Br)cn1)NCCCN1CCOCC1,test_scaffolds
O=C(CCn1cc(Cl)cn1)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(CCn1cc(Cl)cn1)N1CCCCCC1,test_scaffolds
O=C(CCn1cc(Cl)cn1)NCCCN1CCOCC1,test_scaffolds
O=C(Cn1ccnc1)NCc1cnn(-c2ccccc2)c1,test_scaffolds
COC(=O)c1ccc(Cl)c(S(=O)(=O)NCC2CC2)c1,test_scaffolds
COc1cc(F)c(S(=O)(=O)NCC2CC2)cc1OC,test_scaffolds
Cc1cc(C)n(Cc2cccc(C(=O)Nc3nccs3)c2)n1,test_scaffolds
Cc1csc(NC(=O)c2cccc(Cn3nc(C)cc3C)c2)n1,test_scaffolds
Cc1cc(C)n(Cc2cccc(C(=O)Nc3ncc(C)s3)c2)n1,test_scaffolds
Cc1cc(C(=O)N2CCc3ccccc3C2)nn1C,test_scaffolds
Cc1cc(NC(=O)c2ccn(C)n2)c2ccccc2n1,test_scaffolds
CCn1ccc(C(=O)Nc2cc(C)nc3ccccc23)n1,test_scaffolds
CCn1cc(Br)c(C(=O)N2c3ccccc3CC2C)n1,test_scaffolds
CCn1cc(Br)c(C(=O)NCc2cccnc2)n1,test_scaffolds
CCn1cc(Br)c(C(=O)N2CCc3ccccc3C2)n1,test_scaffolds
CCCn1ccc(C(=O)N2CCc3ccccc3C2)n1,test_scaffolds
O=C(NCC1CCCO1)c1ccn(COc2ccccc2)n1,test_scaffolds
O=C(c1ccn(COc2ccccc2)n1)N1CCc2ccccc2C1,test_scaffolds
O=C(NC1CCCc2ccccc21)c1ccn(COc2ccccc2)n1,test_scaffolds
Cc1ccccc1OCn1ccc(C(=O)NCC2CCCO2)n1,test_scaffolds
Cc1ccccc1OCn1ccc(C(=O)N2CCCC2)n1,test_scaffolds
O=C(c1ccn(COc2ccc(F)cc2)n1)N1CCCC1,test_scaffolds
O=C(NCC1CCCO1)c1ccn(COc2ccccc2Cl)n1,test_scaffolds
Cc1cc(OCn2ccc(C(=O)NCC3CCCO3)n2)ccc1Cl,test_scaffolds
CC(C(=O)N1CCCCCC1)n1ccc(C(F)(F)F)n1,test_scaffolds
CC(Oc1ccc2c(c1)OCO2)C(=O)N1CCCCCC1,test_scaffolds
COc1ccc(OC)c(CN2CCN(S(=O)(=O)N(C)C)CC2)c1,test_scaffolds
CC(Oc1ccc(F)cc1F)C(=O)Nc1cccc2cccnc12,test_scaffolds
CCC(Oc1ccc2c(c1)CCC2)C(=O)NCCN1CCOCC1,test_scaffolds
O=C(COc1ccc(-n2cnnn2)cc1)NCc1cccnc1,test_scaffolds
CC(Oc1ccc(-n2cnnn2)cc1)C(=O)NCc1cccnc1,test_scaffolds
COc1cc(F)c(S(=O)(=O)NC(C)C2CC2)cc1OC,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1cccc2cccnc12,test_scaffolds
Cc1cccc(C(=O)Nc2ccccc2C(=O)N2CCOCC2)n1,test_scaffolds
CC1CCCN(S(=O)(=O)NCCCOc2ccccc2)C1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(NC(=O)C2CC=CCC2)cc1,test_scaffolds
Cc1csc(NC(=O)CCc2c(C)nn(-c3ccccc3)c2C)n1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CCC(=O)Nc1ccncc1,test_scaffolds
NS(=O)(=O)c1ccc(OCCOC(=O)c2ccsc2)cc1,test_scaffolds
Cc1cc(C)n(Cc2ccc(C(=O)Nc3ncccn3)o2)n1,test_scaffolds
Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc4c(c3)OCO4)o2)n1,test_scaffolds
Cc1cccc(NC(=O)c2ccc(Cn3nc(C)cc3C)o2)n1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(Cn3nc(C)cc3C)o2)nc1,test_scaffolds
Cc1ccnc(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)c1,test_scaffolds
Cc1nn(Cc2ccc(C(=O)NCC3CCCO3)o2)c(C)c1Cl,test_scaffolds
Cc1ccnc(NC(=O)c2ccc(Cn3cccn3)o2)c1,test_scaffolds
O=C(NCc1ccco1)c1ccc(Cn2cccn2)o1,test_scaffolds
Cc1cccc(NC(=O)c2ccc(Cn3cccn3)o2)n1,test_scaffolds
O=C(Nc1ccc(Br)cn1)c1ccc(Cn2cccn2)o1,test_scaffolds
O=C(Nc1ccc(Cl)cn1)c1ccc(Cn2cccn2)o1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(Cn3cccn3)o2)nc1,test_scaffolds
O=C(NCC1CCCO1)c1ccc(Cn2cccn2)o1,test_scaffolds
Cc1ccnc(NC(=O)c2ccc(Cn3cccn3)o2)n1,test_scaffolds
Cc1cc(NC(=O)c2ccc(Cn3cccn3)o2)no1,test_scaffolds
Cc1cc(C)nc(NC(=O)c2ccc(Cn3cccn3)o2)n1,test_scaffolds
Cc1nn(CC(=O)N2CCOCC2)c(C)c1Br,test_scaffolds
O=C(NCc1ccco1)Nc1ccc(NC(=O)c2cccnc2)cc1,test_scaffolds
Cc1nn(CC(=O)N2CCCCCC2)c(C)c1Br,test_scaffolds
Cc1nn(CC(=O)N2CCCCCC2)c(C)c1Cl,test_scaffolds
Cc1ccnc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)c1,test_scaffolds
O=C(Nc1ncccn1)c1ccc(Cn2cc(Cl)cn2)o1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cn2cc(Cl)cn2)o1,test_scaffolds
Cc1cccnc1NC(=O)c1ccc(Cn2cc(Cl)cn2)o1,test_scaffolds
O=C(Nc1ccc(Cl)cn1)c1ccc(Cn2cc(Cl)cn2)o1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)nc1,test_scaffolds
O=C(NCC1CCCO1)c1ccc(Cn2cc(Cl)cn2)o1,test_scaffolds
Cc1ccnc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)n1,test_scaffolds
Cc1cc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)no1,test_scaffolds
Cc1cc(C)nc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)n1,test_scaffolds
Cc1cc(C)n(CC(=O)N2CCN(C(=O)c3ccco3)CC2)n1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)Nc1nc2c(C)cccc2s1,test_scaffolds
CCn1nc(C)c(C(=O)Nc2nc3ccc(C)cc3s2)c1C,test_scaffolds
CCn1nc(C)c(C(=O)Nc2nc3ccccc3s2)c1C,test_scaffolds
Cc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCCCC3C)c12,test_scaffolds
Cc1nn(C)c2nc(C3CC3)cc(C(=O)NCCCn3ccnc3)c12,test_scaffolds
Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3ccon3)c12,test_scaffolds
CN1CCc2nc(NC(=O)c3ccsc3)sc2C1,test_scaffolds
CCOC(=O)COc1cc(=O)n2cccc(C)c2n1,test_scaffolds
O=C(COc1ccccc1)Nc1cc(-c2ccc(F)cc2)no1,test_scaffolds
Cc1c(C(=O)Nc2ccc3c(c2)NC(=O)CO3)oc2ccccc12,test_scaffolds
CCOC(=O)c1c(C)oc2ncn(CCC#N)c(=O)c12,test_scaffolds
CC1CCc2noc(NC(=O)Cc3ccccc3)c2C1,test_scaffolds
CC(=O)Nc1sc(C)nc1-c1ccc(Cl)cc1,test_scaffolds
CC(=O)NC(C)C(=O)N1CCN(Cc2ccc(C(C)C)cc2)CC1,test_scaffolds
COc1ccc(OCC(=O)Nc2cc(-c3ccc(F)cc3)no2)cc1,test_scaffolds
COc1ccccc1OCC(=O)Nc1cc(-c2ccc(F)cc2)no1,test_scaffolds
O=C(Nc1ccccc1Cl)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CC(C)(C)NC(=O)CN1CCN(C(=O)CC2C=CCC2)CC1,test_scaffolds
CN(C)c1cccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1,test_scaffolds
CCOc1ccccc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
CC(Oc1ccccc1)C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
CN(C)C(=O)CNC(=O)C1CC2CCCC(C1)C2=O,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,test_scaffolds
O=C(c1cc(F)cc(F)c1)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
CNc1snc(C)c1C(=O)N1CCN(CC(=O)NC(C)C)CC1,test_scaffolds
O=C(C1CC=CCC1)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
Cc1cccc(NC(=O)CN2CCN(C(=O)C(C)(C)C)CC2)c1C,test_scaffolds
CC(=O)NCCc1ccc(C(=O)c2oc3ccc(F)cc3c2C)s1,test_scaffolds
CCCNC(=O)CNC(=O)c1cccc2ncccc12,test_scaffolds
Cn1nnnc1SCc1noc(C(C)(C)C)n1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccccc1N1CCCC1,test_scaffolds
CC(=O)Nc1ccc(SCc2noc(C(C)(C)C)n2)cc1,test_scaffolds
CC(C)Cc1nc(CSc2nc(N)c3ccsc3n2)no1,test_scaffolds
CC(C)(C)c1nc(CSc2nc3ncccn3n2)no1,test_scaffolds
Cc1csc(=O)n1CCC(=O)NCC1CN(CC(C)C)CCO1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCC1CN(CC(C)C)CCO1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
CCc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O,test_scaffolds
COc1cc(CCNC(=O)C2CCCO2)ccc1OC(F)F,test_scaffolds
O=C(NCCSc1ccccc1)c1cc(Cl)ccn1,test_scaffolds
CS(=O)(=O)Nc1ccccc1NC(=O)C1CCCCC1,test_scaffolds
Cc1cc(C(=O)N2CCC3(CC2)OCCO3)c(C)o1,test_scaffolds
Cc1cnc(C(=O)NCCc2nnc3ccccn23)cn1,test_scaffolds
O=C(Nc1ccc(-n2ccnc2)nc1)C1CCCC1,test_scaffolds
O=C(CN1CCN(C(=O)c2ccccc2Cl)CC1)NC1CC1,test_scaffolds
Cc1ccc(C)c(C(=O)N2CCN(CC(=O)NC3CC3)CC2)c1,test_scaffolds
O=C(Nc1cccnc1)c1cccc(Nc2ncccn2)c1,test_scaffolds
CCc1cc2c(=O)n(CC(=O)NC3(C#N)CCCC3)cnc2s1,test_scaffolds
CCC1CN(S(=O)(=O)c2ccc3c(c2)CCCC3)CCO1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N(C)Cc1nc2ccccc2[nH]1,test_scaffolds
CN(Cc1nc2ccccc2[nH]1)S(=O)(=O)N1CCCCCC1,test_scaffolds
COc1ccc(NC(=O)c2cccc(C#N)c2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)C2CC3CCC2C3)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2sc(C)nc2C)cc1N1CCCC1=O,test_scaffolds
COc1ncccc1CNS(=O)(=O)Cc1ccccc1,test_scaffolds
CCOc1ncccc1CNS(=O)(=O)N1CCc2ccccc2C1,test_scaffolds
COc1ccc(NC(=O)c2ccc(C)cc2C)cc1N1CCCC1=O,test_scaffolds
CCOc1ncccc1CNS(=O)(=O)Cc1ccccc1,test_scaffolds
COc1ccc(NC(=O)C2CCC2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2cccnc2)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(OCC(=O)NC2CCSc3c(F)cccc32)cc1,test_scaffolds
O=C(Cc1noc2ccccc12)NC1CCSc2c(F)cccc21,test_scaffolds
CC(C)CN(C1CC1)S(=O)(=O)c1cc(C(N)=O)n(C)c1,test_scaffolds
CCN1CC(C(=O)NC2CCSc3c(F)cccc32)CC1=O,test_scaffolds
CCN(CC(=O)Nc1cccc(OC)c1)S(=O)(=O)c1ccccc1,test_scaffolds
Cc1csc(CCNS(=O)(=O)c2ccc3c(c2)CCCC3)n1,test_scaffolds
FC(F)Oc1ccc(C2=Nn3cnnc3SC2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1snnc1C,test_scaffolds
Cc1ccc2cccc(OCC(=O)c3ccccc3)c2n1,test_scaffolds
COc1ccc(C(=O)COc2cccc3ccc(C)nc23)cc1OC,test_scaffolds
Cc1ccc2cccc(OCC(=O)c3ccc(F)cc3)c2n1,test_scaffolds
COc1ccc(C(=O)COc2cccc3cccnc23)cc1OC,test_scaffolds
COc1cccc(C(=O)COc2cccc3cccnc23)c1,test_scaffolds
CN(C)c1cccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)c1,test_scaffolds
CCNC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,test_scaffolds
Cc1ccc(CN(C2CC2)S(=O)(=O)c2c(C)noc2C)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCN(c3cnccn3)CC2)s1,test_scaffolds
Cc1nc2ccccc2c(C)c1C(=O)OC(C)C(=O)N1CCOCC1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)OCC(=O)c1ccc(O)cc1O,test_scaffolds
O=c1[nH]c(CN2CCC3(CC2)OCCO3)nc2cc(Cl)ccc12,test_scaffolds
CC(c1nc2ccccc2c(=O)[nH]1)N1CCC2(CC1)OCCO2,test_scaffolds
Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccn(C)n1,test_scaffolds
Cn1ccnc1SCc1nc2ccccc2c(=O)n1C,test_scaffolds
O=C(c1cc(-c2ccccc2)[nH]n1)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=C(CCCc1c[nH]c2ccccc12)Nc1ccc(-n2cncn2)nc1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)Nc1ccc(-n2cncn2)nc1,test_scaffolds
Cc1cc(C)c(CNC(=O)C2CCCO2)c(=O)[nH]1,test_scaffolds
O=C(Nc1ccccc1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)N1CCC2(CC1)OCCO2,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)N1CCC2(CC1)OCCO2,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cccc(Br)c1,test_scaffolds
Cc1ccccc1NC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CNc1snc(C)c1C(=O)N(C)Cc1cnn(-c2ccccc2)c1,test_scaffolds
CS(=O)(=O)N1CCC(C(=O)Nc2ccc(-n3ccnc3)nc2)CC1,test_scaffolds
COc1ccc(NC(=O)c2cccc(Nc3ncccn3)c2)cn1,test_scaffolds
CC(C)Cn1nccc1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
O=C(NCc1cccnc1)c1cccc(Nc2ncccn2)c1,test_scaffolds
CC(C)Cn1nccc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2,test_scaffolds
CC(C)Cn1nccc1NC(=O)c1cn(Cc2ccccc2)nn1,test_scaffolds
CC(C)C(Sc1nnc(-c2ccco2)n1C)C(=O)NC1CCCC1,test_scaffolds
CCn1ncc(N2CCOCC2)c(Br)c1=O,test_scaffolds
Cc1cccc(NC(=O)C(C)N2CCOC(C)C2)c1C,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCOC(C)C2)cc1Cl,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccccc2Br)CCO1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(Cl)c(Cl)c2)CCO1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)C(C)N1CCOC(C)C1,test_scaffolds
Cc1cc(NC(=O)C(C)N2CCOC(C)C2)ccc1Br,test_scaffolds
N#Cc1ccc(OCC(=O)Nc2ccnn2C2CCCC2)c(Cl)c1,test_scaffolds
Cn1cccc1C(=O)COc1ccc(C#N)cc1Cl,test_scaffolds
CCCCNC(=O)C(C)Sc1nnnn1C1CCCC1,test_scaffolds
CCC(CC)NC(=O)C(C)Sc1nnnn1C1CCCC1,test_scaffolds
CCCC(C)NC(=O)C(C)Sc1nnnn1C1CCCC1,test_scaffolds
CCC(C)(C)NC(=O)C(C)Sc1nnnn1C1CCCC1,test_scaffolds
CC1CCC(NC(=O)C(C)Sc2nnnn2C2CCCC2)CC1,test_scaffolds
Cc1nc(NC(=O)C(C)Sc2nnnn2C(C)C)sc1C,test_scaffolds
COc1cccc(CNC(=O)C(C)Sc2nnnn2C(C)C)c1,test_scaffolds
Cc1ccccc1C(C)NC(=O)C(C)Sc1nnnn1C(C)C,test_scaffolds
Cc1ccccc1CN(C)C(=O)C(C)Sc1nnnn1C(C)C,test_scaffolds
O=c1c2ccccc2nc(SCCCO)n1C1CC1,test_scaffolds
CC(Sc1nnnn1C(C)C)C(=O)NCc1ccccc1F,test_scaffolds
Cc1cc2c(N3CCN(C(=O)c4ccccc4)CC3)ncnc2s1,test_scaffolds
CCc1cc2c(SCc3cc(O)n[nH]3)nc(C)nc2s1,test_scaffolds
Cc1nc(N2CCN(CCO)CC2)c2c3c(sc2n1)CCC3,test_scaffolds
CC(C)(CNC(=O)CSc1ccccc1Cl)N1CCOCC1,test_scaffolds
CC(C(=O)Nc1cccc(C#N)c1)C1Sc2ccccc2NC1=O,test_scaffolds
CC(C(=O)Nc1ccccc1C#N)C1Sc2ccccc2NC1=O,test_scaffolds
Cc1[nH]c(SCCN2CCOC2=O)nc1Cc1ccccc1,test_scaffolds
Cc1occc1-c1nnc(SCCN2CCOC2=O)o1,test_scaffolds
NC(=O)CSc1nc(=O)cc(N)n1-c1ccc(Cl)cc1,test_scaffolds
CC(=O)c1c(C)cc(C)c(Cn2cnc3c(cnn3C)c2=O)c1C,test_scaffolds
CN(C(=O)C1CC(=O)N(c2ccc(F)cc2)C1)c1ccccc1,test_scaffolds
O=C(NC1CCCCCC1)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
CCN(C(=O)C1CC(=O)N(c2ccc(F)cc2)C1)c1ccccc1C,test_scaffolds
CCN(C(=O)C1CC(=O)N(c2ccc(F)cc2)C1)c1ccccc1,test_scaffolds
CC(C)(C)c1n[nH]c(SCCN2CCOC2=O)n1,test_scaffolds
Cc1nc2ccccc2nc1SC(C)C(=O)NCC1CCCO1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2nc3ccccc3nc2C)on1,test_scaffolds
CC(C(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1)n1cccn1,test_scaffolds
N#Cc1ccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,test_scaffolds
CC(C)c1ccccc1NC(=O)Cc1csc(NC(=O)C2CC2)n1,test_scaffolds
Cc1csc(NC(=O)C2CCN(C(=O)c3ccoc3)CC2)n1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3cc(F)ccc3C)CC2=O)cc1,test_scaffolds
Cc1cccc(NC(=O)c2nc3nc(C)cc(C)n3n2)n1,test_scaffolds
CC(C(=O)Nc1ccccc1-c1ccccc1)n1cccn1,test_scaffolds
Cc1cccc(NC(=O)CCc2nc(-c3ccc(Cl)cc3)no2)n1,test_scaffolds
Cc1cccc(NC(=O)CCn2nnc3ccccc3c2=O)n1,test_scaffolds
Cc1cccc(NC(=O)CNC(=O)COc2ccccc2)n1,test_scaffolds
Cn1cc(S(=O)(=O)Nc2cccc3ccccc23)cc1C(N)=O,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2sccc2-c2ccccc2)CC1,test_scaffolds
CCn1c(=O)c(C)nc2cc(C(=O)NCc3ccccn3)ccc21,test_scaffolds
COCc1c(C(=O)NCc2ccccn2)sc2cccc(F)c12,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)NCc2cccnc2)cc1C,test_scaffolds
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1cccnc1,test_scaffolds
O=C(CCCNC(=O)c1ccco1)NCc1cccnc1,test_scaffolds
Cc1ccc(C(=O)NCC(=O)NCc2cccnc2)s1,test_scaffolds
O=C(CNC(=O)c1cccs1)NCc1cccnc1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CCC(=O)NCc1cccnc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)CCNC(=O)c2ccco2)CC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2nc3nc(C)cc(C)n3n2)CC1,test_scaffolds
COCCCNC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
COCCCNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)o1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCC(C)C)cc1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(F)cc1F,test_scaffolds
Cc1nn(C)cc1CN(C)C(=O)CSc1ccccc1,test_scaffolds
Cc1nn(C)cc1CNC(=O)CSc1ccccc1,test_scaffolds
Cc1nn(C)cc1CNC(=O)Cc1ccc(Br)cc1,test_scaffolds
CCn1nccc1CN(C)C(=O)Cc1ccc(OC)cc1,test_scaffolds
CCn1nccc1CN(C)C(=O)c1ccc(Br)cc1,test_scaffolds
CCn1nccc1CN(C)C(=O)c1ccccc1Br,test_scaffolds
CCn1nccc1CN(C)C(=O)c1cc(OC)c(OC)c(OC)c1,test_scaffolds
CCn1nccc1CN(C)C(=O)c1cc(Cl)ccc1OC,test_scaffolds
CCn1nccc1CN(C)C(=O)CCC1CCCC1,test_scaffolds
CCn1nccc1CN(C)C(=O)CSc1ccccc1,test_scaffolds
CCn1nccc1CN(C)C(=O)c1cccc(F)c1F,test_scaffolds
CCn1nccc1CN(C)C(=O)c1ccc(OC)cc1OC,test_scaffolds
CCn1nccc1CN(C)C(=O)c1ccc(OC)c(OC)c1,test_scaffolds
CCOc1cccc(C(=O)N(C)Cc2ccnn2CC)c1,test_scaffolds
CCn1nccc1CN(C)C(=O)c1sccc1C,test_scaffolds
CCOc1ccc(C(=O)N(C)Cc2ccnn2CC)cc1,test_scaffolds
CCn1nccc1CN(C)C(=O)c1ccc(C)s1,test_scaffolds
CCn1nccc1CN(C)C(=O)CCC1CCCCC1,test_scaffolds
CCn1nccc1CN(C)C(=O)c1cccc(C(F)(F)F)c1,test_scaffolds
CCn1nccc1CN(C)C(=O)Cc1ccc(Br)cc1,test_scaffolds
CCn1nccc1CN(C)C(=O)Cc1ccc(F)cc1,test_scaffolds
CCn1nccc1CN(C)C(=O)c1ccc(OC(C)C)cc1,test_scaffolds
CCn1nccc1CN(C)C(=O)Cc1ccc(Cl)cc1,test_scaffolds
CCn1nccc1CNC(=O)Cc1ccc(OC)cc1,test_scaffolds
CCn1nccc1CNC(=O)c1ccc(Br)cc1,test_scaffolds
CCn1nccc1CNC(=O)c1ccccc1Br,test_scaffolds
CCn1nccc1CNC(=O)c1cc(Cl)ccc1OC,test_scaffolds
CCn1nccc1CNC(=O)c1c(OC)cccc1OC,test_scaffolds
CCn1nccc1CNC(=O)c1cc(F)c(F)cc1Cl,test_scaffolds
CCn1nccc1CNC(=O)c1cc(SC)ccc1Cl,test_scaffolds
CCn1nccc1CNC(=O)c1c(F)cccc1Cl,test_scaffolds
CCn1nccc1CNC(=O)CSc1ccccc1,test_scaffolds
CCn1nccc1CNC(=O)c1cccc(F)c1F,test_scaffolds
CCn1nccc1CNC(=O)c1ccc(OC)c(OC)c1,test_scaffolds
CCn1nccc1CNC(=O)CCC1CCCCC1,test_scaffolds
NC(=O)CCSc1nnc(-c2cccnc2)o1,test_scaffolds
CCn1nccc1CNC(=O)Cc1ccc(F)cc1,test_scaffolds
CCn1nccc1CNC(=O)c1ccc(OC(C)C)cc1,test_scaffolds
CCn1nccc1CNC(=O)Cc1ccc(Cl)cc1,test_scaffolds
CN(Cc1ccnn1C)C(=O)c1ccccc1Br,test_scaffolds
CN(Cc1ccnn1C)C(=O)c1cccc(F)c1F,test_scaffolds
CN(Cc1ccnn1C)C(=O)c1ccc(F)cc1F,test_scaffolds
CN(Cc1ccnn1C)C(=O)c1ccc(Cl)c(Cl)c1,test_scaffolds
CN(Cc1ccnn1C)C(=O)c1ccc(F)c(F)c1,test_scaffolds
COc1ccc(C(=O)N(C)Cc2ccnn2C)cc1OC,test_scaffolds
CN(Cc1ccnn1C)C(=O)c1cccc(Br)c1,test_scaffolds
Cc1ccn(-c2ccc(NC(=O)c3ccoc3C)cc2)n1,test_scaffolds
Cc1ccn(-c2ccc(NC(=O)c3cc(C)oc3C)cc2)n1,test_scaffolds
Cc1ccn(-c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)n1,test_scaffolds
Cc1ccn(-c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)n1,test_scaffolds
COc1ccc(S(=O)(=O)Nc2ccc(-n3ccc(C)n3)cc2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccc(-n3ccc(C)n3)cc2)cc1,test_scaffolds
Cc1ccn(-c2ccc(NS(=O)(=O)c3ccccc3)cc2)n1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(-n3cc(Cl)cn3)cc2)c(C)o1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccc(-n3cc(Cl)cn3)cc2)cc1,test_scaffolds
O=S(=O)(Nc1ccc(-n2cc(Cl)cn2)cc1)c1ccccc1,test_scaffolds
O=C(Nc1cnn(Cc2ccccc2F)c1)c1ccco1,test_scaffolds
COCC(=O)Nc1cnn(Cc2cccc3ccccc23)c1,test_scaffolds
CC(NS(=O)(=O)c1ccc(F)cc1)c1ccc(-n2cccc2)cc1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)c1ccc(-n2cccc2)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(-c3ccncc3)s2)s1,test_scaffolds
CCn1cc(CN(C)C(=O)Cc2ccc(OC)cc2)cn1,test_scaffolds
CCn1cc(CN(C)C(=O)CSc2ccccc2)cn1,test_scaffolds
CCn1cc(CN(C)C(=O)Cc2ccc(Br)cc2)cn1,test_scaffolds
CCn1cc(CN(C)C(=O)Cc2ccc(F)cc2)cn1,test_scaffolds
CCn1cc(CN(C)C(=O)Cc2ccc(Cl)cc2)cn1,test_scaffolds
CCn1nc(C)c2c(C(=O)Nc3cccc4cccnc34)cc(C)nc21,test_scaffolds
CCCn1nccc1C(=O)Nc1ncc(C)s1,test_scaffolds
CCCn1nccc1C(=O)N1CC(C)OC(C)C1,test_scaffolds
CCCn1nccc1C(=O)NC1CCCc2ccccc21,test_scaffolds
CCn1cc(Cl)c(C(=O)N2c3ccccc3CC2C)n1,test_scaffolds
CCn1cc(Cl)c(C(=O)NCc2cccnc2)n1,test_scaffolds
CCn1cc(Cl)c(C(=O)Nc2cc(C)nc3ccccc23)n1,test_scaffolds
CCn1cc(Cl)c(C(=O)NCc2ccc(C)o2)n1,test_scaffolds
O=C(NCCCn1ccnc1)c1cnc2sccn2c1=O,test_scaffolds
O=C(NCc1ccco1)c1ccc(COc2ccc3c(c2)OCO3)o1,test_scaffolds
CNC(=O)c1ccc(COc2cccc3ccccc23)o1,test_scaffolds
CCn1ncc(Br)c1C(=O)NCc1cccnc1,test_scaffolds
CC(C(=O)N1CCCCCC1)n1cc(Br)cn1,test_scaffolds
CNC(=O)c1ccc(COc2ccc3ccccc3c2)o1,test_scaffolds
NC(=O)c1c(NC(=O)c2cnccn2)sc2c1CCC2,test_scaffolds
CCOc1ccc(C(=O)Nc2nc3ccccc3n2C)cc1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2ccc(F)cc2)s1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2ccccc2)s1,test_scaffolds
CCCCC(CC)C(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
COc1ccc(S(=O)(=O)N=c2[nH]cc(C)s2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N=c2[nH]cc(C)s2)cc1,test_scaffolds
CCn1cc(C(=O)Nc2nc3ccc(OC)cc3s2)cn1,test_scaffolds
O=C(Nc1cnn(Cc2ccc(Cl)cc2)c1)c1ccco1,test_scaffolds
CCOc1cccc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)c1,test_scaffolds
Cn1nc(C(F)(F)F)cc1C(=O)NCc1ccco1,test_scaffolds
Cc1cc(C(F)(F)F)nn1CC(=O)N1c2ccccc2CC1C,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cn2cccn2)o1,test_scaffolds
CCn1cc(Cl)c(C(=O)N2CCc3ccccc3C2)n1,test_scaffolds
CC(Oc1ccc2ccccc2c1)C(=O)Nc1ccon1,test_scaffolds
O=C(Nc1nnc(-c2ccncc2)s1)c1cccnc1,test_scaffolds
O=C(Nc1ncccn1)c1ccc(Cn2cc(Br)cn2)o1,test_scaffolds
COCc1nnc(NC(=O)C(C)Oc2ccc(Cl)cc2C)s1,test_scaffolds
Cc1cc(OCC(=O)Nc2nncs2)cc(C)c1Cl,test_scaffolds
COCc1nnc(NC(=O)COc2ccccc2Cl)s1,test_scaffolds
O=C(COc1cccc(Cl)c1)Nc1nncs1,test_scaffolds
COCc1nnc(NC(=O)COc2cc(Cl)ccc2Cl)s1,test_scaffolds
COc1ccccc1OCCCC(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
O=C(NCCn1cccn1)c1ccccc1Br,test_scaffolds
O=C(NCCn1cccn1)c1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2cc(F)ccc2F)n1,test_scaffolds
O=C(NCCn1cccn1)c1cc(F)ccc1F,test_scaffolds
O=C(NCCn1cccn1)c1cccc(C(F)(F)F)c1,test_scaffolds
Cc1ccc(SCC(=O)NCC(C)(C)N2CCOCC2)cc1C,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2c(F)cccc2F)n1,test_scaffolds
O=C(NCCn1cccn1)c1c(F)cccc1F,test_scaffolds
Cc1nn(COc2ccc(F)cc2F)c(C)c1NC(=O)C1CC1,test_scaffolds
O=C(Nc1cnn(COc2ccc(F)cc2Cl)c1)C1CC1,test_scaffolds
COc1cccc(OC)c1C(=O)NCCn1nc(C)cc1C,test_scaffolds
COc1cccc(OC)c1C(=O)NCCn1cccn1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2ccc(C(F)(F)F)cc2)n1,test_scaffolds
O=C(NCCn1cccn1)c1ccc(C(F)(F)F)cc1,test_scaffolds
CCOc1ccccc1C(=O)NCCn1nc(C)cc1C,test_scaffolds
CCOc1ccccc1C(=O)NCCn1cccn1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2ccc(F)c(F)c2)n1,test_scaffolds
O=C(NCCn1cccn1)c1ccc(F)c(F)c1,test_scaffolds
COc1ccc(C(=O)NCCn2nc(C)cc2C)cc1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2cccc(Cl)c2)n1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2ccc(F)cc2F)n1,test_scaffolds
O=C(NCCn1cccn1)c1ccc(F)cc1F,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2ccc(C(C)(C)C)cc2)n1,test_scaffolds
CC(C)(C)c1ccc(C(=O)NCCn2cccn2)cc1,test_scaffolds
O=C(NCCn1cccn1)c1ccc(Cl)cc1Cl,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2cccc(F)c2F)n1,test_scaffolds
CCn1cc(C(=O)NCCn2nc(C)cc2C)cn1,test_scaffolds
Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1ccco1,test_scaffolds
O=C(Nc1cnn(Cc2ccc(F)cc2Cl)c1)c1ccco1,test_scaffolds
Cc1ccccc1Cn1cc(NC(=O)c2cc(C)n(C)n2)cn1,test_scaffolds
Cc1noc(C)c1CSc1nnc(-c2cccs2)o1,test_scaffolds
CN(Cc1ccnn1C)C(=O)c1ccc(Br)cc1,test_scaffolds
CCn1nccc1CNC(=O)c1cccc(Br)c1,test_scaffolds
O=C(NCC1CCCO1)c1ccn(COc2ccc(F)cc2)n1,test_scaffolds
Cc1nn(C)cc1CN(C)C(=O)c1ccn(COc2ccccc2)n1,test_scaffolds
CCn1nccc1CN(C)C(=O)c1cc(SC)ccc1Cl,test_scaffolds
CCn1nccc1CNC(=O)c1ccc(OC)cc1OC,test_scaffolds
Cc1cc(C(=O)Nc2cnn(Cc3cccc(Cl)c3)c2)nn1C,test_scaffolds
CCCCSc1nc2n(n1)C(c1cccnc1)C(C(N)=O)=C(C)N2,test_scaffolds
COc1cccc(OC(C)C(=O)Nc2nncs2)c1,test_scaffolds
COc1cccc(OCC(=O)Nc2nncs2)c1,test_scaffolds
O=C(Nc1nnc(C2CCCO2)s1)c1cccc(F)c1,test_scaffolds
O=C(Nc1nnc(C2CCCO2)s1)c1ccccc1F,test_scaffolds
O=C(Nc1ccc(Cl)cn1)c1cnc2sccn2c1=O,test_scaffolds
Cc1ccnc(NC(=O)c2cnc3sccn3c2=O)c1,test_scaffolds
CC(Cn1cc(Br)cn1)C(=O)N1CCCCCC1,test_scaffolds
CN(Cc1ccnn1C)C(=O)c1cc(C(F)(F)F)nn1C,test_scaffolds
CCn1ncc(Br)c1C(=O)N(C)Cc1ccnn1C,test_scaffolds
CCn1nccc1CN(C)C(=O)c1cc(C(F)(F)F)nn1C,test_scaffolds
O=C(c1ccn(COc2c(Cl)cccc2Cl)n1)N1CCCC1,test_scaffolds
Cc1cc(C(F)(F)F)nn1CCC(=O)N1CCCCCC1,test_scaffolds
Cc1ccc(C)c(SCC(=O)NCC(C)(C)N2CCOCC2)c1,test_scaffolds
O=C(c1ccn(COc2ccccc2Cl)n1)N1CCCC1,test_scaffolds
Cc1ccc2nc(NC(=O)c3c(C)nn(C)c3C)sc2c1,test_scaffolds
Cc1ccc(SCC(=O)NCC(C)(C)N2CCOCC2)c(C)c1,test_scaffolds
Cc1c(NC(=O)Cn2nnc3ccccc32)cnn1C,test_scaffolds
CCn1nccc1CNC(=O)c1cc(C(F)(F)F)nn1C,test_scaffolds
CCn1cc(Cl)c(C(=O)NCCCn2nc(C)cc2C)n1,test_scaffolds
CN(Cc1ccnn1C)C(=O)c1c(F)cccc1F,test_scaffolds
Cc1ccnc(NC(=O)c2ccc(Cn3nc(C)cc3C)o2)c1,test_scaffolds
Cc1c(NC(=O)Nc2cccc(C(F)(F)F)c2)cnn1C,test_scaffolds
CCn1ccc(C(=O)NCCCn2nc(C(F)(F)F)cc2C)n1,test_scaffolds
Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1ccn(C)n1,test_scaffolds
O=C(c1ccn(COc2cccc(C(F)(F)F)c2)n1)N1CCCC1,test_scaffolds
O=C(CCc1ccccc1Cl)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
O=C(CSc1ccccc1Cl)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
CN(Cc1ccnn1C)C(=O)c1ccccc1Cl,test_scaffolds
Cc1nn(Cc2cccc(C(=O)N3CCCCCC3)c2)c(C)c1Cl,test_scaffolds
CCn1nccc1CN(C)C(=O)c1ccc(F)cc1,test_scaffolds
CCn1nccc1CN(C)C(=O)c1ccccc1C,test_scaffolds
CCn1nccc1CN(C)C(=O)c1ccccc1F,test_scaffolds
CCn1nccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CCn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(C(N)=O)n1,test_scaffolds
Cn1ccc(C(=O)Nc2cnn(Cc3cccc(C(F)(F)F)c3)c2)n1,test_scaffolds
CCn1cc(Cl)c(C(=O)Nc2cnn(Cc3ccc(C)cc3)c2)n1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)Nc2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
CCn1cc(Cl)c(C(=O)Nc2cnn(Cc3ccccc3C)c2)n1,test_scaffolds
CCOc1ccccc1C(=O)N(C)Cc1ccnn1C,test_scaffolds
CCOc1ccccc1C(=O)N(C)Cc1ccnn1CC,test_scaffolds
Cn1ccc(C(=O)Nc2cnn(Cc3cccc(Cl)c3)c2)n1,test_scaffolds
CCn1ccc(C(=O)Nc2cnn(Cc3c(F)cccc3Cl)c2)n1,test_scaffolds
Cc1ccc(Cn2cc(NC(=O)c3ccn(C)n3)cn2)cc1,test_scaffolds
CCn1ccc(C(=O)Nc2cnn(Cc3ccc(C)cc3)c2)n1,test_scaffolds
Cc1ccccc1Cn1cc(NC(=O)c2ccn(C)n2)cn1,test_scaffolds
CCn1nccc1CNC(=O)c1ccccc1Cl,test_scaffolds
COc1cccc(Cn2cc(NC(=O)c3ccn(C)n3)cn2)c1,test_scaffolds
CCn1ccc(C(=O)Nc2cnn(Cc3cccc(Cl)c3)c2)n1,test_scaffolds
CCOc1ccccc1C(=O)NCc1ccnn1CC,test_scaffolds
COc1cccc(Cn2nc(C)c(NC(=O)c3ccn(C)n3)c2C)c1,test_scaffolds
CCn1ccc(C(=O)Nc2cnn(Cc3cccc(OC)c3)c2)n1,test_scaffolds
Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1,test_scaffolds
Cn1cc(CCC(=O)NCc2csc(-c3ccccc3)n2)cn1,test_scaffolds
CCCn1nccc1C(=O)NCCn1cc(Br)cn1,test_scaffolds
O=C(CCc1ccccc1)NCCn1cc(Br)cn1,test_scaffolds
O=C(Cc1noc2ccccc12)Oc1ccc(F)cc1,test_scaffolds
Cc1cc(NC(=O)COc2ccc(F)cc2)n(C2CCCC2)n1,test_scaffolds
Cc1ccccc1OCC(=O)NCCn1cc(Br)cn1,test_scaffolds
Cc1oc2ncn(C)c(=O)c2c1C(=O)NCCC(C)C,test_scaffolds
O=C(CCc1ccc(Cl)cc1)NCCn1cccn1,test_scaffolds
CCCn1nccc1C(=O)Nc1nc(C)c(C)s1,test_scaffolds
CCn1nc(C)cc1NC(=O)COc1ccc2ccccc2c1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)NCc1csc(-c2ccccc2)n1,test_scaffolds
Cc1ccccc1C(=O)NCCn1cc(Br)cn1,test_scaffolds
O=C(NCCn1cc(Br)cn1)c1c(F)cccc1Cl,test_scaffolds
O=C(NCCn1cc(Br)cn1)c1ccccc1F,test_scaffolds
COc1ccccc1OCC(=O)Nc1cc(C)nn1C1CCCC1,test_scaffolds
Cc1cc(NC(=O)c2ccn(C3CCCC3)n2)n(C2CCCC2)n1,test_scaffolds
O=C(NCCn1cc(Br)cn1)c1cccc(F)c1F,test_scaffolds
CCn1nc(C)c(C(=O)Nc2ccc(-n3cccn3)cc2)c1C,test_scaffolds
CCCn1ccc(C(=O)Nc2cnn(Cc3cccc(OC)c3)c2)n1,test_scaffolds
O=C(Nc1ccc(-n2cccn2)cc1)c1cc(-c2ccc(F)cc2)[nH]n1,test_scaffolds
Cc1nn(-c2ccc(NC(=O)c3cnn(C)c3)cc2)c(C)c1Cl,test_scaffolds
O=C(NCCn1cc(Br)cn1)c1ccccc1Cl,test_scaffolds
Cc1nccn1-c1ccc(NC(=O)Cc2ccccc2)cc1,test_scaffolds
CCCn1nccc1C(=O)N(C)Cc1ccnn1CC,test_scaffolds
CCn1cc(C(=O)NCc2csc(-c3ccccc3)n2)cn1,test_scaffolds
CCn1nc(C)c(C(=O)NCc2csc(-c3ccccc3)n2)c1C,test_scaffolds
Cc1ccc(C(=O)NCCn2cc(Br)cn2)cc1,test_scaffolds
CCOc1ccccc1C(=O)NCCn1cc(Br)cn1,test_scaffolds
COc1ccccc1OC(C)C(=O)Nc1cc(C)nn1C1CCCC1,test_scaffolds
Cc1cc(C)cc(C(=O)NCCn2cc(Br)cn2)c1,test_scaffolds
Cc1cccc(C(=O)NCCn2cc(Br)cn2)c1,test_scaffolds
Cc1c(NC(=O)CCc2ccc(Cl)cc2)cnn1C,test_scaffolds
Cn1cc(C(=O)NCc2csc(-c3ccccc3)n2)cn1,test_scaffolds
Cc1cc(NC(=O)Cc2c[nH]c3ccccc23)n(Cc2ccccc2)n1,test_scaffolds
O=C(NCCn1cc(Br)cn1)c1ccc(F)cc1,test_scaffolds
Cc1nc(NC(=O)c2sc(Cc3ccccc3)nc2C)sc1C,test_scaffolds
N#Cc1ccc(C(=O)NCCn2cc(Br)cn2)cc1,test_scaffolds
O=C(NCCn1cc(Br)cn1)c1ccc(F)cc1F,test_scaffolds
Cc1nccn1-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
CCn1nccc1C(=O)Nc1ccc(-n2nc(C)c(Cl)c2C)cc1,test_scaffolds
Cc1cc(C)n(CCC(=O)Nc2cc(C)nn2C2CCCC2)n1,test_scaffolds
Cc1nn(C)cc1C(=O)Nc1ccc(-n2cc(Cl)cn2)cc1,test_scaffolds
CC(C(=O)Nc1nc2c(ccc3ccccc32)s1)n1cccn1,test_scaffolds
Cc1cc(NC(=O)CCn2nc(C)c(Cl)c2C)n(C2CCCC2)n1,test_scaffolds
COc1ccc(C(=O)NCCn2cc(Br)cn2)cc1,test_scaffolds
CCCn1nccc1C(=O)NCc1csc(-c2ccccc2)n1,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)Cc1noc2ccccc12,test_scaffolds
O=C(COc1ccc(F)cc1)NCCn1cc(Br)cn1,test_scaffolds
Cc1nn(C)cc1C(=O)Nc1ccc(-n2nc(C)c(Cl)c2C)cc1,test_scaffolds
Cc1nccn1-c1ccc(NC(=O)C2CC2c2ccccc2)cc1,test_scaffolds
CCCn1nccc1C(=O)N(C)Cc1ccnn1C,test_scaffolds
COc1ccccc1C(=O)NCCn1cc(Br)cn1,test_scaffolds
CCn1cc(NC(=O)CCc2ccc(Cl)cc2)c(C(N)=O)n1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(-n3cc(Cl)cn3)cc2)cn1,test_scaffolds
CCCn1nccc1C(=O)Nc1ccc(-n2ccnc2C)cc1,test_scaffolds
CCn1cc(C(=O)Nc2ccc(-n3nc(C)c(Cl)c3C)cc2)cn1,test_scaffolds
Cc1ccc(C(=O)NCCn2cc(Br)cn2)cc1C,test_scaffolds
COc1cc(C)ccc1OC(=O)Cc1noc2ccccc12,test_scaffolds
Cc1cc(C)n(CC(=O)NCc2csc(-c3ccccc3)n2)n1,test_scaffolds
CC(=O)c1cc2c(cc1NC(=O)Cc1noc3ccccc13)OCO2,test_scaffolds
CCCn1nccc1C(=O)Nc1ccc(-n2cc(Cl)cn2)cc1,test_scaffolds
CCCn1nccc1C(=O)Nc1ccc(-n2cccn2)cc1,test_scaffolds
CCOc1ccc(C(=O)NCCn2cc(Br)cn2)cc1,test_scaffolds
Cn1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-n2cccn2)cc1,test_scaffolds
CCn1nc(C)cc1NC(=O)c1cccc(Cn2cccn2)c1,test_scaffolds
CCCn1nccc1C(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
CCn1nccc1C(=O)Nc1ccc(-n2ccc(C)n2)cc1,test_scaffolds
O=C(NCCn1cc(Br)cn1)c1ccc(F)c(F)c1,test_scaffolds
COc1cccc(C(=O)NCCn2cc(Br)cn2)c1,test_scaffolds
Cc1cc(NC(=O)COc2ccccc2)n(C2CCCC2)n1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)Cc1noc2ccccc12,test_scaffolds
CCn1nc(C)c2c(C(=O)Nc3nc4ccccc4n3C)cc(C)nc21,test_scaffolds
O=C(NCCn1cc(Br)cn1)c1ccccc1,test_scaffolds
Cc1nc(Cc2ccccc2)sc1C(=O)N1CCOCC1,test_scaffolds
CC(C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1)n1cccn1,test_scaffolds
Cc1cccnc1NS(=O)(=O)c1ccc2c(c1)CCCC2,test_scaffolds
Cc1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)n1,test_scaffolds
Cc1ccnc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1,test_scaffolds
O=S(=O)(Nc1ccccn1)c1ccc2c(c1)CCCC2,test_scaffolds
COc1ccc(S(=O)(=O)N=c2[nH]c(C)c(C)s2)cc1,test_scaffolds
CCOc1ccc(S(=O)(=O)N=c2[nH]c(C)cs2)cc1,test_scaffolds
CC(=O)c1ccc(C(C)=O)c(S(=O)(=O)N=c2[nH]c(C)cs2)c1,test_scaffolds
COc1ccc(S(=O)(=O)N=c2[nH]c(C)c(C)s2)cc1OC,test_scaffolds
Cc1[nH]c(=NS(=O)(=O)c2ccc(F)cc2)sc1C,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)nc1,test_scaffolds
COc1ccc(OC(=O)Cc2noc3ccccc23)cc1,test_scaffolds
CCc1ccc(C(=O)Nc2nnc(C3CCCO3)s2)cc1,test_scaffolds
CCc1sc(NC(C)=O)nc1-c1ccc(Br)cc1,test_scaffolds
CCOc1ccc(-c2nc(NC(=O)COC)sc2C)cc1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,test_scaffolds
CCCC(=O)Nc1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
CCCC(=O)Nc1cccc(C(=O)Nc2nnc(COC)s2)c1,test_scaffolds
CCCC(=O)Nc1ccc(C(=O)Nc2nnc(CCC)s2)cc1,test_scaffolds
CCOc1c(Cl)cc(C(=O)NCc2csc(C)n2)cc1Cl,test_scaffolds
COc1c(Cl)cc(C(=O)NCc2csc(C)n2)cc1Cl,test_scaffolds
O=C(COc1ccc2c(c1)CCC2)Nc1nc(-c2ccc[nH]2)cs1,test_scaffolds
CNC(=O)c1ccccc1NC(=O)c1nn(C)c(=O)c2ccccc12,test_scaffolds
O=C(Cc1cccs1)Oc1ccc(N2CCCC2=O)cc1,test_scaffolds
O=C(Oc1ccc(N2CCCC2=O)cc1)c1cnccn1,test_scaffolds
Cc1csc(N(C(=O)C(C)n2cccn2)c2ccccc2)n1,test_scaffolds
O=C(NCc1ccco1)c1cc(-c2ccco2)[nH]n1,test_scaffolds
O=C(Nc1ccccc1)c1cnn(-c2ccccc2)c1C1CC1,test_scaffolds
CN(C(=O)Cc1csc(NC(=O)C2CC2)n1)c1ccccc1,test_scaffolds
COc1ccc(N2CC(C(=O)N(C)c3ccccc3)CC2=O)cc1,test_scaffolds
CN(C(=O)c1cnn(-c2ccccc2)c1C1CC1)c1ccccc1,test_scaffolds
Cc1cccc(NC(=O)c2cnn(-c3ccccc3)c2C2CC2)c1,test_scaffolds
CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C2CC2)cc1,test_scaffolds
COCCCn1c(SC2CCCCNC2=O)n[nH]c1=O,test_scaffolds
O=C(Nc1cccc(F)c1)c1cnn(-c2ccccc2)c1C1CC1,test_scaffolds
O=C(Nc1ccccc1F)c1cnn(-c2ccccc2)c1C1CC1,test_scaffolds
C=CCNC(=O)C1CCCN1S(=O)(=O)c1c(C)cc(C)cc1C,test_scaffolds
CC(CCc1ccccc1)NC(=O)C1CC(=O)N(Cc2ccco2)C1,test_scaffolds
COc1ccc(N2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,test_scaffolds
CC(C(=O)Nc1cc(Cl)ccc1N1CCOCC1)n1cccn1,test_scaffolds
CCCNC(=O)C1CCCN1S(=O)(=O)c1c(C)cc(C)cc1C,test_scaffolds
COCC(C)NC(=O)c1ccc(CSc2ccccc2)o1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccccc2C(C)C)s1,test_scaffolds
CCc1ccc2nc(NC(=O)C3CCCO3)sc2c1,test_scaffolds
CC(C)Cc1csc2nc(NCc3ccco3)n3ncnc3c12,test_scaffolds
Cc1nc2c3c(CC(C)C)csc3nc(NCc3ccco3)n2n1,test_scaffolds
Cc1c(C(=O)Nc2ccc3c(c2)NC(=O)CO3)oc2ccc(F)cc12,test_scaffolds
CCCn1c2c(c(SC(C)C)nc1=O)CCC2,test_scaffolds
CCCSc1nc(=O)n(CCC)c2c1CCC2,test_scaffolds
Cc1ccc2oc(C(=O)Nc3ccc4c(c3)NC(=O)CO4)c(C)c2c1,test_scaffolds
COC(=O)C1=C(N)c2ccccc2CN1c1ccc(C)cc1,test_scaffolds
CCOc1ccc(NC(=O)C(C)Cn2nc(C)nc2C)cc1,test_scaffolds
COc1ccc(CNS(=O)(=O)N2CCOCC2)c(OC)c1,test_scaffolds
CC(C)c1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccccc1C(F)(F)F,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
CC(C)Cc1c(C#N)c(N)nc2sc(C(N)=O)c(N)c12,test_scaffolds
CC(C)n1ncc2c(C(=O)OCC3CCCO3)cc(C3CC3)nc21,test_scaffolds
Cc1occc1C(=O)Nc1ccc(-n2cc(Cl)cn2)cc1,test_scaffolds
CC(NC(=O)c1ccccn1)c1ccc(-n2cccc2)cc1,test_scaffolds
Cc1ccsc1C(=O)Nc1nnc(-c2ccncc2)s1,test_scaffolds
Cc1c(Br)c(C(=O)NCc2cccnc2)nn1C,test_scaffolds
Cc1c(Br)c(C(=O)N2CCc3ccccc3C2)nn1C,test_scaffolds
O=C(Nc1nccs1)c1cc(C(F)(F)F)n[nH]1,test_scaffolds
O=C(Nc1cc(-c2ccccc2)n[nH]1)c1ccccn1,test_scaffolds
CCn1cc(Cl)c(C(=O)NCc2ccco2)n1,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)NC2CCCc3ccccc32)C1,test_scaffolds
Cc1nc(NC(=O)CCCc2ccccc2)sc1C(=O)N(C)C,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cc(F)ccc2F)cc1,test_scaffolds
CNS(=O)(=O)c1cc(NC(=O)C2CCCCC2)ccc1C,test_scaffolds
CC(NC(N)=O)C(=O)N1CCN(Cc2ccc(C(C)C)cc2)CC1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1-c1ccccc1)C1CCCO1,test_scaffolds
Cc1cnc2c(S(=O)(=O)NC(C)C3CCCO3)cccc2c1,test_scaffolds
N#Cc1ccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)cc1,test_scaffolds
Cc1nc2cc(NC(=O)C3CCN(C(=O)C4CC4)CC3)ccc2o1,test_scaffolds
CCC(CC)c1nc(-c2ccc(O)cc2O)cs1,test_scaffolds
CCC(CC)c1nc(-c2ccc(CCNC(C)=O)cc2)cs1,test_scaffolds
Cc1cc(-c2csc(C3CC3)n2)c(C)n1-c1ccon1,test_scaffolds
O=S(=O)(c1ccc(-c2csc(C3CC3)n2)cc1)N1CCCC1,test_scaffolds
Cc1cc(-n2c(C)cc(-c3csc(C4CC4)n3)c2C)no1,test_scaffolds
Cc1ccc(F)c(NC(=O)c2c(C)noc2C(C)C)c1,test_scaffolds
O=C(Cc1ccc(OC(F)F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
Cc1ccc(CC(=O)N(C)C(C)c2ccc(S(N)(=O)=O)cc2)cc1,test_scaffolds
CCOCc1ccccc1CNC(=O)NCc1ccc(F)cc1,test_scaffolds
CCOCc1ccccc1CNC(=O)NCc1cccc(C)c1,test_scaffolds
CCOCc1ccccc1CNC(=O)N(C)Cc1cccc(C#N)c1,test_scaffolds
CCc1nc(COC(=O)c2sc(-c3ccccn3)nc2C)cs1,test_scaffolds
O=c1cc(C(F)(F)F)nc(NCCc2ccccc2)[nH]1,test_scaffolds
Cc1nc(NC(=O)C(C)Sc2nnnn2CC(C)C)sc1C,test_scaffolds
Cc1ccccc1C(C)NC(=O)C(C)Sc1nnnn1CC(C)C,test_scaffolds
Cc1ccccc1CNC(=O)C(C)Sc1nnnn1CC(C)C,test_scaffolds
CC(C)Cn1nnnc1SC(C)C(=O)NCc1ccccc1F,test_scaffolds
Cc1c(C(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)oc2ccccc12,test_scaffolds
COc1ccc(Cl)cc1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
CC(C)Cn1cnc2c3c(sc2c1=O)SCC(=O)N3,test_scaffolds
CC(C)n1cnc2c3c(sc2c1=O)SCC(=O)N3,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)NCC1Cc2ccccc2O1,test_scaffolds
O=C(NCC(=O)OCc1ccccc1)NCC1Cc2ccccc2O1,test_scaffolds
CCNC(=O)CN1CCN(C(=O)NCC2Cc3ccccc3O2)CC1,test_scaffolds
O=C(NCC1Cc2ccccc2O1)N1CCN(c2cnccn2)CC1,test_scaffolds
CC(Cc1ccco1)NC(=O)NCc1ccc2c(c1)OCCO2,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCOc2cc(C)cc(C)c2)cc1,test_scaffolds
CC(Cc1ccco1)NC(=O)N1CCN(c2cnccn2)CC1,test_scaffolds
COCc1ccc(CNC(=O)NC(C)c2ccc(F)c(F)c2)cc1,test_scaffolds
COCc1ccc(CNC(=O)N2CCc3ccccc3C2)cc1,test_scaffolds
COCc1ccc(CNC(=O)NC(C)c2ccc(OC)c(F)c2)cc1,test_scaffolds
COCc1ccc(CNC(=O)NC(C)c2ccccc2)cc1,test_scaffolds
COCc1ccc(CNC(=O)NCc2cccc(OC)c2)cc1,test_scaffolds
CC(=O)N1CCN(C(=O)CSc2nc(C)cc(C)n2)CC1,test_scaffolds
Cn1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1=O,test_scaffolds
c1ccc(C2NCCc3c2sc2ncnn32)cc1,test_scaffolds
Cc1ccccc1C1NCCc2c1sc1ncnn21,test_scaffolds
Cc1cccc(C2NCCc3c2sc2ncnn32)c1,test_scaffolds
Cc1ccc(C2NCCc3c2sc2ncnn32)cc1,test_scaffolds
Fc1ccccc1C1NCCc2c1sc1ncnn21,test_scaffolds
Fc1ccc(C2NCCc3c2sc2ncnn32)cc1,test_scaffolds
CCc1ccc(C2NCCc3c2sc2ncnn32)cc1,test_scaffolds
COc1ccccc1C1NCCc2c1sc1ncnn21,test_scaffolds
COc1cccc(C2NCCc3c2sc2ncnn32)c1,test_scaffolds
COc1ccc(C2NCCc3c2sc2ncnn32)cc1,test_scaffolds
Clc1ccccc1C1NCCc2c1sc1ncnn21,test_scaffolds
Clc1cccc(C2NCCc3c2sc2ncnn32)c1,test_scaffolds
Clc1ccc(C2NCCc3c2sc2ncnn32)cc1,test_scaffolds
Cc1nc2sc3c(n2n1)CCNC3c1ccco1,test_scaffolds
Cc1nc2sc3c(n2n1)CCNC3c1ccccc1,test_scaffolds
Cc1nc2sc3c(n2n1)CCNC3c1ccccc1C,test_scaffolds
Cc1cccc(C2NCCc3c2sc2nc(C)nn32)c1,test_scaffolds
Cc1ccc(C2NCCc3c2sc2nc(C)nn32)cc1,test_scaffolds
Cc1nc2sc3c(n2n1)CCNC3c1ccccc1F,test_scaffolds
Cc1nc2sc3c(n2n1)CCNC3c1ccc(F)cc1,test_scaffolds
CCc1ccc(C2NCCc3c2sc2nc(C)nn32)cc1,test_scaffolds
CCc1nc2sc3c(n2n1)CCNC3c1ccco1,test_scaffolds
CCc1nc2sc3c(n2n1)CCNC3c1ccccc1,test_scaffolds
CCc1nc2sc3c(n2n1)CCNC3c1ccccc1C,test_scaffolds
CCc1nc2sc3c(n2n1)CCNC3c1cccc(C)c1,test_scaffolds
CCc1nc2sc3c(n2n1)CCNC3c1ccc(C)cc1,test_scaffolds
CC(C)c1nc2sc3c(n2n1)CCNC3c1ccco1,test_scaffolds
CC(C)c1nc2sc3c(n2n1)CCNC3c1ccccc1,test_scaffolds
c1cc(C2NCCc3c2sc2nc(C4CC4)nn32)ccn1,test_scaffolds
Fc1cccc(C2NCCc3c2sc2ncnn32)c1,test_scaffolds
Cc1ccc(C2NCCc3c2sc2ncnn32)cc1C,test_scaffolds
c1ccc(CCC2NCCc3c2sc2ncnn32)cc1,test_scaffolds
Cc1ccccc1CCC1NCCc2c1sc1ncnn21,test_scaffolds
Cc1nc2sc3c(n2n1)CCNC3c1cccc(F)c1,test_scaffolds
Cc1nc2sc3c(n2n1)CCNC3c1ccc(C)c(C)c1,test_scaffolds
Cc1nc2sc3c(n2n1)CCNC3CCc1ccccc1,test_scaffolds
CC1NCCc2c1sc1nc(CCc3ccccc3)nn21,test_scaffolds
CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccn(C)c(=O)c1,test_scaffolds
CC(C)N1CC(C(=O)N2CCN(c3ncccn3)CC2)CC1=O,test_scaffolds
CCN1CC(C(=O)N2CCN(c3ncccn3)CC2)CC1=O,test_scaffolds
O=C(Cc1csc(NC(=O)C2CC2)n1)NCCc1cccs1,test_scaffolds
CCN(C(=O)C1CC(=O)N(c2ccc(OC)cc2)C1)c1ccccc1,test_scaffolds
CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccn(C)c(=O)c1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)OC(C)C)CC1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)OCC(C)C)CC1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)OCc1ccc(C#N)cc1,test_scaffolds
CC(C)C(Sc1nnnn1C(C)(C)C)C(=O)NCc1ccco1,test_scaffolds
C=CCNC(=O)CSc1cc(C)c2ccccc2n1,test_scaffolds
Cc1cc(CSc2nnc(COc3ccc(F)cc3)n2N)on1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccccc2C#N)C1,test_scaffolds
N#Cc1ccccc1OCC(=O)Nc1nc(-c2cccs2)cs1,test_scaffolds
COC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2C1c1ccccc1,test_scaffolds
CCCCCCNC(=O)C1CC2CCCC(C1)C2=O,test_scaffolds
O=C(NCC(F)(F)F)C1CC2CCCC(C1)C2=O,test_scaffolds
CCN(CCO)C(=O)C1CC2CCCC(C1)C2=O,test_scaffolds
CC(=O)C(C)OC(=O)c1cc2cc(Cl)ccc2nc1C,test_scaffolds
CC(Sc1nncn1C1CC1)C(=O)N1CCCC1c1cccs1,test_scaffolds
COC(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
COC(=O)COC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2,test_scaffolds
CC1c2ccsc2CCN1C(=O)C1CC(=O)N(Cc2ccco2)C1,test_scaffolds
CCCc1noc(CCC(=O)NCc2c(C)cc(C)[nH]c2=O)n1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)CN(C)C(=O)c2ccccc2)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1,test_scaffolds
CC(=O)N1CCN(C(=O)c2ccc(-n3nc(C)cc3C)cc2)CC1,test_scaffolds
Cn1ccc(C(=O)N2CCCC2c2ccc3c(c2)OCCO3)cc1=O,test_scaffolds
COc1ccc2cc(CNC(=O)c3ccn(C)c(=O)c3)ccc2c1,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)CCCC2)NCc1cccnc1,test_scaffolds
O=C(CCc1ccc(-c2ccccc2)o1)NCc1cccnc1,test_scaffolds
O=C1CC(C(=O)N2CCCC2c2ccccc2)CN1Cc1ccco1,test_scaffolds
COc1cc(CNC(=O)c2cnc3ccc(C)cn3c2=O)ccn1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)N(Cc1cccnc1)C1CC1,test_scaffolds
O=C(c1ccc(-n2cncn2)cc1)N(Cc1cccnc1)C1CC1,test_scaffolds
COc1ccc(-c2cc(=O)[nH]c3ccccc23)c(OC)c1,test_scaffolds
COc1ccccc1-c1cc(=O)[nH]c2ccccc12,test_scaffolds
Cn1c(=O)[nH]c(=O)n2c(CC(=O)NCc3ccccc3)cnc12,test_scaffolds
Brc1ccc(OCc2nc3n(n2)CCCCC3)cc1,test_scaffolds
Clc1ccc(OCc2nc3n(n2)CCCCC3)cc1,test_scaffolds
CCOc1ccc(NC(=O)CSc2nc3n(n2)CCC3)cc1,test_scaffolds
O=C(CSc1nc2n(n1)CCC2)Nc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(OCc2nc3n(n2)CCCCC3)cc1,test_scaffolds
NC(=O)Cn1c(-c2ccccn2)nc2ccccc21,test_scaffolds
CC(C)C(=O)n1c(-c2ccccn2)nc2ccccc21,test_scaffolds
CCCCNC(=O)Cn1c(-c2ccccn2)nc2ccccc21,test_scaffolds
Cc1nn(C)c2c(N3CCN(C(=O)C4CCC4)CC3)ncnc12,test_scaffolds
Cc1nn(C)c2c(=O)n(CC(=O)Nc3ccc(F)cc3)nnc12,test_scaffolds
Cc1nn(C)c2c(=O)n(CC(=O)Nc3ccccc3)nnc12,test_scaffolds
O=C(Cn1nnc2cc3c(cc2c1=O)OCCO3)NCc1ccco1,test_scaffolds
CCc1nnc(SCC(=O)Nc2ccccc2F)n(N)c1=O,test_scaffolds
CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1csnn1,test_scaffolds
Cc1cc(C(=O)NCc2c(C)nn(-c3ccccc3)c2C)on1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)c2cc(C)n(C)n2)n1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)c2nnsc2C)n1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)C2CCCCC2)n1,test_scaffolds
Cc1cc(C)n(CCNC(=O)COc2ccc(F)cc2Cl)n1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2cnn(Cc3ccccc3)c2)n1,test_scaffolds
CCn1nccc1C(=O)NCCn1nc(C)cc1C,test_scaffolds
CCCn1nccc1C(=O)NCCn1nc(C)cc1C,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2cccc(Cn3cccn3)c2)n1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2cnc3sccn3c2=O)n1,test_scaffolds
Cc1cc(C(=O)NCCn2nc(C)cc2C)n(C)n1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2ccc(Br)cc2)n1,test_scaffolds
COc1ccc(Cl)cc1C(=O)NCCn1nc(C)cc1C,test_scaffolds
Cc1cc(C)n(CCNC(=O)COc2ccc(Cl)cc2Cl)n1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2ccc(F)cc2)n1,test_scaffolds
COc1cccc(C(=O)NCCn2nc(C)cc2C)c1OC,test_scaffolds
COc1ccc(C(=O)NCCn2nc(C)cc2C)c(OC)c1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2ccc(C)c(C)c2)n1,test_scaffolds
CCOc1ccc(C(=O)NCCn2nc(C)cc2C)cc1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2ccc(OC(C)C)cc2)n1,test_scaffolds
Cn1nccc1C(=O)Nc1ccc(-n2cccn2)cc1,test_scaffolds
O=C(Nc1cnn(Cc2c(F)cccc2Cl)c1)c1ccco1,test_scaffolds
O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1ccco1,test_scaffolds
Cc1c(CCC(=O)NCc2csc(-c3ccccc3)n2)cnn1C,test_scaffolds
Cc1c(CNC(=O)Cc2ccc(Br)cc2)cnn1C,test_scaffolds
Cc1c(NC(=O)C2CC2c2ccccc2)cnn1C,test_scaffolds
CCn1ncc(CNC(=O)Cc2ccc(Br)cc2)c1C,test_scaffolds
Cc1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)no1,test_scaffolds
O=C(NCC1(N2CCOCC2)CCCCC1)C1CCCO1,test_scaffolds
O=C(c1cnn(Cc2ccccc2)c1)N1CCOCC1,test_scaffolds
Cc1ccc(NC(=O)c2cnc3sccn3c2=O)nc1,test_scaffolds
CC1CC(C)CN(C(=O)c2c(Br)cnn2C)C1,test_scaffolds
O=C(NCc1ccncc1)c1ccn(C2CCCC2)n1,test_scaffolds
O=C(NCC1CCCO1)c1ccn(COc2cccc(Cl)c2)n1,test_scaffolds
O=C(CCc1ccc(Cl)cc1)NCC1CCCO1,test_scaffolds
Cc1c(CCC(=O)NCc2cccnc2)cnn1C,test_scaffolds
CCn1cc(CCC(=O)NCc2cccnc2)c(C)n1,test_scaffolds
Cn1ncc(Br)c1C(=O)NCc1cccnc1,test_scaffolds
Cc1nn(CC(=O)N2CC(C)OC(C)C2)c(C)c1Br,test_scaffolds
CC(Oc1ccc(-n2cnnn2)cc1)C(=O)Nc1ccncc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2ccnn2C)CC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2ccnn2CC)CC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2cc(C)nn2C)CC1,test_scaffolds
CCCCS(=O)(=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
CCn1nc(C)c(S(=O)(=O)NCc2cccnc2)c1C,test_scaffolds
Cc1ccccc1NC(=O)Nc1c(C)nn(C)c1C,test_scaffolds
COc1ccc(NC(=O)Nc2cnn(C)c2C)cc1,test_scaffolds
COc1cccc2c(NC(=O)C(C)C)cc(C)nc12,test_scaffolds
CCOC(=O)c1cnc2c(Cl)cccc2c1N(C)C,test_scaffolds
Cc1ccc2cccc(OC(=O)OC(C)(C)C)c2n1,test_scaffolds
CC(NC(=O)c1ccccc1)C(=O)NCCc1c[nH]c2ccccc12,test_scaffolds
CCc1ccc(OC(=O)c2nc3nc(C)cc(C)n3n2)cc1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cc(F)c(F)c(F)c2F)s1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3cc(Cl)ccc3Cl)nc2n1,test_scaffolds
CCCOc1ccc(OC(=O)c2nc3nc(C)cc(C)n3n2)cc1,test_scaffolds
Cc1cccc(-n2nnnc2SCC(=O)NC2CC2)c1,test_scaffolds
CCc1cccc2c(C(=O)Cn3nnnc3-c3cccs3)c[nH]c12,test_scaffolds
Cc1ccc(Sc2ncccc2C(=O)N(C)C)c(C)c1,test_scaffolds
COCc1cccc(C(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
O=C1CN(C(=O)CCCNC(=O)c2ccco2)CCN1,test_scaffolds
CC1(C(=O)N2CCNC(=O)C2)CC1(Cl)Cl,test_scaffolds
Cc1n[nH]c(=O)c2c(NC(=O)CN3CC(C)OC(C)C3)oc(C)c12,test_scaffolds
Cc1n[nH]c(=O)c2c(NC(=O)CN3CCOCC3)oc(C)c12,test_scaffolds
CC(=O)N1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
O=C(C1CCN(c2ncnc3ccsc23)CC1)N1CCCCC1,test_scaffolds
Cn1c(SCC(=O)NCc2cccs2)nnc1-c1cccnc1,test_scaffolds
COc1ccc(CCCN(C)c2ncnc3ccsc23)cc1OC,test_scaffolds
CS(=O)(=O)N1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
CCOC(=O)Nc1cccc(OCC(=O)N2CCCCC2C)c1,test_scaffolds
CC(=O)Nc1nc(-c2ccccc2)c(NC(C)=O)s1,test_scaffolds
O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(O)ccc12,test_scaffolds
CC(C)=CC1C(C(=O)N2CCNC(=O)C2)C1(C)C,test_scaffolds
Cc1ccc(Sc2ncccc2C(=O)N2CCNC(=O)C2)c(C)c1,test_scaffolds
O=C(CCS(=O)(=O)c1ccccc1)NCCN1CCOCC1,test_scaffolds
CCNc1nc2nc(N)c(C#N)c(-c3ccccc3)c2s1,test_scaffolds
CC(OC(=O)C1CCC1)C(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
CC(NC(=O)CCc1ccco1)c1ccc(-n2ccnc2)cc1,test_scaffolds
COCCOCC(=O)Nc1nc(-c2cccc3ccccc23)cs1,test_scaffolds
COCCOCC(=O)Nc1nc(-c2cc(C)c(C)cc2C)cs1,test_scaffolds
CN(C)C(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
O=C(NCCCc1ccccc1)C1CC(=O)N(Cc2ccco2)C1,test_scaffolds
CC(=O)NCc1ccc(C(=O)NCCCc2ccccc2)cc1,test_scaffolds
COCCn1nc(C(=O)N2CCN(c3ncccn3)CC2)ccc1=O,test_scaffolds
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(C)C)o1,test_scaffolds
CC(C)NC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2,test_scaffolds
NC(=O)NCc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1,test_scaffolds
CCCCn1nc(C(=O)N=c2[nH]c3ccccc3[nH]2)ccc1=O,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)CCC2)NCc1ccco1,test_scaffolds
Cc1oc2ncn(C)c(=O)c2c1C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
COCCNC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)N3CCc4ccccc4C3)c(C)n2n1,test_scaffolds
COCCn1nc(C(=O)N2CCc3ccccc3C2)ccc1=O,test_scaffolds
O=C(NCc1ccc(Cl)cc1)c1cc(Br)c[nH]1,test_scaffolds
Cc1n[nH]c(SCC(=O)NCCc2ccc(-n3cccn3)cc2)n1,test_scaffolds
CC(C)OCCCNC(=O)C1CCCN(C(=O)c2ccco2)C1,test_scaffolds
O=C(NC1CCOc2ccccc21)c1cccc(Br)c1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)NC2CCOc3ccccc32)cc1,test_scaffolds
COc1cc(C(=O)NC2CCOc3ccccc32)cc(OC)c1C,test_scaffolds
CC(C)COc1ccc(C(=O)NC2CCOc3ccccc32)cc1,test_scaffolds
N#CCc1ccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)cc1,test_scaffolds
N#CCc1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1,test_scaffolds
N#Cc1cccc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)c1,test_scaffolds
O=c1c2ccccc2nnn1CC(O)CN1CCOCC1,test_scaffolds
O=C(Cc1ccc2ccccc2c1)N1CCN(Cc2ccncc2)CC1,test_scaffolds
O=C(c1cc(=O)c2ccccc2o1)N1CCN(Cc2ccncc2)CC1,test_scaffolds
COc1ccc(OCC(=O)N2CCN(Cc3ccncc3)CC2)cc1,test_scaffolds
COc1ccccc1OCC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccncc3)CC2)c(C)o1,test_scaffolds
Cc1occc1C(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccncc3)CC2)c(C)s1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)NCc3ccccn3)cc2c1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2ccc(=O)n(C)n2)C1,test_scaffolds
CC1CCC(NC(=O)CCC(=O)c2ccccc2)CC1,test_scaffolds
CCCCCc1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccccc2C)s1,test_scaffolds
O=C(c1ccc(CN2CCc3ccccc3C2)cc1)N1CCCC1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(NC(=O)C(C)NC(C)=O)n2)cc1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)C(C)NC(N)=O)cc2)cs1,test_scaffolds
CC(C)(C)C(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
O=C(CCC(=O)c1cccs1)Nc1ccc2c(c1)NC(=O)CS2,test_scaffolds
CCOc1ccc(CN2CCN(C(=O)C(C)NC(N)=O)CC2)cc1,test_scaffolds
O=C(NCc1ccc(C(F)(F)F)cc1)c1cc(Br)c[nH]1,test_scaffolds
Cc1ccc(C(=O)N2CCC(c3nnc4ccccn34)CC2)c(O)c1,test_scaffolds
O=C(c1cc(F)ccc1F)N1CCC(c2nnc3ccccn23)CC1,test_scaffolds
CC(c1nc2ccccc2s1)N1CCN(c2ccc(C#N)cn2)CC1,test_scaffolds
Cc1cccc(NC(C)C(=O)Nc2sccc2C(N)=O)c1C,test_scaffolds
O=C(COn1nnc2ccccc21)N1CCc2ccccc21,test_scaffolds
CCN(CC)C(=O)C(C)OC(=O)c1sc2nc(C)cc(C)c2c1N,test_scaffolds
CNc1snc(C)c1C(=O)Nc1nc(C)cs1,test_scaffolds
CNc1snc(C)c1C(=O)Nc1nc(C(C)C)cs1,test_scaffolds
CC(C)(C)c1nnc(SCC(=O)NCCC2=CCCCC2)n1N,test_scaffolds
Cc1ccc(-c2n[nH]c(=NC(=O)C(C)NC(=O)c3ccco3)[nH]2)cc1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Nc1ccccc1F,test_scaffolds
Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3nccs3)c12,test_scaffolds
COc1ccc(C)cc1NC(C)C(=O)Nc1sccc1C#N,test_scaffolds
Cc1cc(C(=O)NCc2cccnc2)c2c(C)noc2n1,test_scaffolds
CC(NC(=O)c1cccs1)C(=O)NCc1cccnc1,test_scaffolds
CC1CC(C)CN(C(=O)c2ccc3[nH]nnc3c2)C1,test_scaffolds
O=C(c1ccc2[nH]nnc2c1)N1CCCC(C(F)(F)F)C1,test_scaffolds
O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)NCc1ccco1,test_scaffolds
Cc1ccc(N2CC(C(=O)OCC(=O)N3CCCC3)CC2=O)cc1,test_scaffolds
O=C(CSc1ccc2ccccc2n1)NCC(F)(F)F,test_scaffolds
CC(C)C(=O)Nc1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
Cn1c(=O)[nH]c(=O)c2ccc(C(=O)NCc3ccccc3Cl)nc21,test_scaffolds
O=C(NCCN1CCOCC1)c1cn(-c2ccc(Cl)cc2)nn1,test_scaffolds
Cn1cc(C(=O)Nc2nc3ccc(F)cc3s2)cn1,test_scaffolds
O=C(Nc1nc2ccc(OC(F)(F)F)cc2s1)c1ccncc1,test_scaffolds
CC1CN(CCC(=O)Nc2ccnn2C2CCCC2)CC(C)O1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1cc(Cl)ccc1O,test_scaffolds
CN(Cc1ccco1)C(=O)c1ccc(N(C)C)nc1,test_scaffolds
O=C(CCN1CCOCC1)Nc1ccnn1C1CCCC1,test_scaffolds
O=C(CNC(=O)c1ccncc1)NCc1ccccn1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(CN3CCOC(C)C3)cc2)nc1,test_scaffolds
Cc1cccnc1NC(=O)c1ccc(CN2CC(C)OC(C)C2)cc1,test_scaffolds
CN(CCC(=O)NC1CCCCC1)Cc1nc2ccccc2c(=O)[nH]1,test_scaffolds
Cn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)ccc1=O,test_scaffolds
Cc1ccc(-c2nnc(NC(=O)CCc3cccs3)[nH]2)cc1,test_scaffolds
Oc1ccc(-n2nnnc2SCc2ccc(F)cc2Cl)cc1,test_scaffolds
Cc1ccc2[nH]c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(=O)c2c1,test_scaffolds
Cc1ccc(C(=O)NC(CN2CCOCC2)c2ccccc2)s1,test_scaffolds
O=C(NC(CN1CCOCC1)c1ccccc1)c1cccs1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(F)cc3Cl)CC2=O)cc1,test_scaffolds
COc1ccc(CCC(=O)NCCc2ccccn2)cc1,test_scaffolds
Cc1cc2occ(CC(=O)NCCc3ccccn3)c2cc1C(C)C,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2c(F)cccc2F)s1,test_scaffolds
CC(Nc1ccc(N2CCCC2=O)cc1)C(=O)NCc1cccs1,test_scaffolds
Cc1nc2cc(NC(C)C(=O)NCC(C)C)ccc2o1,test_scaffolds
Cc1csc(N(C(=O)c2ccc(=O)n(C)n2)c2ccccc2)n1,test_scaffolds
Cc1nc(-c2ccc(NC(C)C(=O)NCC(C)C)cc2)cs1,test_scaffolds
CC1CN(CCC(=O)Nc2ccnn2C2CCCC2)CCO1,test_scaffolds
CC(Nc1ccc(F)cc1)C(=O)Nc1sccc1C#N,test_scaffolds
CCCCc1nnc(NC(=O)c2cc(OC)c(C)c(OC)c2)s1,test_scaffolds
Cc1ccc(OC(C)C(=O)NCc2cccs2)cc1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cc(OC)c(C)c(OC)c2)s1,test_scaffolds
Cc1cc(N(CCC#N)C(=O)CN2CC(C)OC(C)C2)ccc1Cl,test_scaffolds
O=C(CN1CCOCC1)Nc1c(F)cc(F)cc1Br,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(S(=O)(=O)C(F)F)cc1,test_scaffolds
O=C(CN1CCOCC1)Nc1cc(F)cc(F)c1,test_scaffolds
Cc1cc(N(CCC#N)C(=O)CN2CCOCC2)ccc1Cl,test_scaffolds
CC1CCCCN1C(=O)CN1C(=O)c2cccc3cccc1c23,test_scaffolds
CC(C)NC(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
Cc1cc2n(CC(O)c3ccccc3F)c(=O)c3ccccc3n2n1,test_scaffolds
Cc1nn(CC(O)c2ccccc2F)c(=O)c(C#N)c1C,test_scaffolds
Cc1nn(CC(O)c2ccc(Cl)cc2)c(=O)c(C#N)c1C,test_scaffolds
Cc1nn(CC(O)c2ccccc2)c(=O)c(C#N)c1C,test_scaffolds
COc1cccc(C(=O)N2CCN(CC(O)c3cccs3)CC2)c1,test_scaffolds
COc1ccc(C(=O)N2CCN(CC(O)c3cccs3)CC2)cc1,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(CC(C#N)CCC#N)CC1,test_scaffolds
O=C(c1cccc(F)c1)N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
N#CCCC(C#N)CN1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cc1ccsc1C1NC(=O)c2cccc(C)c2N1,test_scaffolds
Cc1cccc2c1NC(c1ccccc1OCc1ccccn1)NC2=O,test_scaffolds
Cc1ccc(C2NC(=O)c3cccc(C)c3N2)s1,test_scaffolds
CNC(=O)CN1c2ccccc2C(=O)N(C)C1c1cccs1,test_scaffolds
CNC(=O)CN1c2ccccc2C(=O)N(C)C1c1sccc1C,test_scaffolds
CNC(=O)CN1c2ccccc2C(=O)N(C)C1c1ccc(C)s1,test_scaffolds
CNC(=O)CN1c2ccccc2C(=O)N(C)C1c1ccsc1,test_scaffolds
CN(Cc1ccco1)C(=O)c1c[nH]nc1-c1ccccc1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1,test_scaffolds
Cn1nnnc1SCc1nc2ccsc2c(=O)[nH]1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1c[nH]nc1-c1ccc(Cl)cc1,test_scaffolds
CC1CN(C(C)(C)CNc2ncccc2C#N)CC(C)O1,test_scaffolds
CC(C)CNS(=O)(=O)c1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
CC(Oc1cccc(F)c1)C(=O)Nc1nncs1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)cc1C,test_scaffolds
CN(C)c1ccc(C(=O)Nc2cccc3cccnc23)cn1,test_scaffolds
O=S(=O)(c1ccc(NC2CCCC2)nc1)N1CCCC1,test_scaffolds
CC1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1,test_scaffolds
O=C1NCCCCC1Sc1nnnn1-c1ccc(O)cc1,test_scaffolds
COc1ccc(C)cc1CC(=O)NCCCc1nc2ccccc2[nH]1,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nc1cccc2cnccc12,test_scaffolds
COc1cccc(OC)c1OCC(=O)NCc1cccs1,test_scaffolds
Cc1cccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1C,test_scaffolds
CN(C)S(=O)(=O)c1ccc2oc(SCC(F)(F)F)nc2c1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)s1,test_scaffolds
Cc1nnc(NC(=O)c2cn(-c3ccccc3)nn2)s1,test_scaffolds
Nc1cc(=O)[nH]c(=O)n1C1OC(CO)C(O)C1O,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c(C(=O)NCC)cc(C3CC3)nc21,test_scaffolds
COc1cccc(CN2CCN(S(=O)(=O)N(C)C)CC2)c1,test_scaffolds
CN(C)S(=O)(=O)N1CCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)N(C)C)CC1,test_scaffolds
Cc1nnc(NC(=O)C2CCCN(C(=O)Cc3ccccc3)C2)s1,test_scaffolds
CCc1noc(CN2CCN(C(=O)c3ccoc3)CC2)n1,test_scaffolds
COc1cccc(C(NC(=O)CCC2CCCO2)c2nccn2C)c1,test_scaffolds
Cc1cc(NC(=O)NCc2sccc2C)no1,test_scaffolds
COCC(=O)Nc1cccc(CNC(=O)NCc2ccc(C)cc2)c1,test_scaffolds
CCOCc1ccc(CNC(=O)NCc2ccccc2)cc1,test_scaffolds
COc1ccc(NC(=O)NCCOc2ccc(F)cc2)cc1,test_scaffolds
O=C(NCCOc1ccc(F)cc1)Nc1ccccc1F,test_scaffolds
O=C(NCCOc1ccc(F)cc1)Nc1ccccc1,test_scaffolds
COc1ccccc1NC(=O)NCCOc1ccc(F)cc1,test_scaffolds
O=C(NCCOc1ccc(F)cc1)Nc1ccc(F)cc1,test_scaffolds
COCC(=O)Nc1cccc(CNC(=O)N(C)Cc2ccccc2)c1,test_scaffolds
COCC(=O)Nc1cccc(CNC(=O)NC(C)c2ccccc2)c1,test_scaffolds
COCC(=O)Nc1cccc(CNC(=O)NCc2ccc(F)cc2)c1,test_scaffolds
CCCCN(C)C(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
COCC(=O)Nc1cccc(CNC(=O)NCc2cccc(C)c2)c1,test_scaffolds
CCOCc1ccc(CNC(=O)NCc2ccc(C)cc2)cc1,test_scaffolds
CCOCc1ccc(CNC(=O)NCc2ccccc2Cl)cc1,test_scaffolds
CCOCc1ccc(CNC(=O)NCc2ccc(F)cc2)cc1,test_scaffolds
CCOCc1ccc(CNC(=O)NCc2ccccc2C)cc1,test_scaffolds
CC(C(=O)N(C)CC(=O)Nc1cccc(F)c1)n1cccn1,test_scaffolds
CCOc1ccc(CN(C)C(=O)c2cc(Cl)c[nH]2)cc1OC,test_scaffolds
CC(NC(=O)C1CCN(C(=O)c2ccoc2)CC1)C1CC1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)N(C)Cc1ccc(Cl)cc1,test_scaffolds
COc1ccnc(N2CCC(C(=O)Nc3cc(C)ccc3F)CC2)n1,test_scaffolds
COc1cc(C(=O)N(Cc2ccco2)C2CC2)cc(OC)c1OC,test_scaffolds
N#Cc1ccc(C(=O)N(Cc2ccco2)C2CC2)cc1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)N(Cc3ccco3)C3CC3)cc2)n1,test_scaffolds
N#Cc1cccc(C(=O)N(Cc2ccco2)C2CC2)c1,test_scaffolds
O=C(c1ccc(Cn2cncn2)cc1)N(Cc1ccco1)C1CC1,test_scaffolds
NC(=O)COc1ccc(NC(=O)c2cc3ccccc3s2)cc1,test_scaffolds
NC(=O)COc1ccc(NC(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
NC(=O)c1cc(NC(=O)c2cccc3ncccc23)ccc1Cl,test_scaffolds
CCC(C)(C)C1CCC(NC(=O)c2ccn(C)c(=O)c2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(C#N)c3ccc(F)cc3)CC2)on1,test_scaffolds
Cc1nc2cc(Cl)ccc2cc1C(=O)NC(C)C,test_scaffolds
Cc1nc(C2(NC(=O)Cc3c(C)noc3C)CCCCC2)no1,test_scaffolds
CC(C)n1ncc2cc(NC(=O)c3ccc4[nH]cnc4c3)cnc21,test_scaffolds
CC(C)n1ncc2cc(NC(=O)CNC(=O)C3CCCCC3)cnc21,test_scaffolds
O=C(Nc1cccc(OC2CCCC2)c1)c1ccoc1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)c2c(C)noc2C(C)C)c1,test_scaffolds
COC(=O)CNC(=O)c1cc2ccc(Cl)cc2nc1C,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)c2snnc2CC)c1,test_scaffolds
O=C(CC1C=CCC1)N1CCCC1c1nnc2ccccn12,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)COc1ccc(F)cc1F,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
Cc1occc1C(=O)OCc1csc(-c2ccccn2)n1,test_scaffolds
O=c1n(Cc2csc(-c3ccccn3)n2)nnn1-c1cccs1,test_scaffolds
O=C(Cc1ccccc1)NCCC(=O)Oc1ccccc1Cl,test_scaffolds
Cn1ccnc1C(NC(=O)CC1C=CCC1)c1cccc(F)c1,test_scaffolds
Cc1ccc(OC(=O)CCNC(=O)Cc2ccccc2)cc1,test_scaffolds
Cc1cccc(OC(=O)CCNC(=O)Cc2ccccc2)c1,test_scaffolds
O=C(Cc1ccccc1)NCCC(=O)Oc1ccc(F)cc1,test_scaffolds
Cc1cccc(C)c1OC(=O)CCNC(=O)Cc1ccccc1,test_scaffolds
Cn1ncc2c(=O)n(CC(=O)Oc3ccc4ccccc4c3)cnc21,test_scaffolds
COc1cccc2cc(C(C)NC(=O)C3CC3)oc12,test_scaffolds
COc1ccc(C(C)N(C)C(=O)c2cc(Br)c[nH]2)cc1,test_scaffolds
Cc1cnc(C(=O)Nc2ccc(-n3cnnn3)c(C)c2)cn1,test_scaffolds
O=C(NCCOCC(F)(F)F)c1ccc2ccccc2n1,test_scaffolds
CCC(C)C(=O)NC(C)c1ccc(-c2csc(C)n2)cc1,test_scaffolds
CC(C)CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1,test_scaffolds
O=C(Cn1nc2n(c1=O)CCCCC2)NC1CCCCC1,test_scaffolds
COCCCNC(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
O=C(Nc1ccc(-n2cccn2)nc1)c1ccccc1Cl,test_scaffolds
O=C(Nc1ccc(-n2cccn2)nc1)c1ccc(F)cc1,test_scaffolds
O=C(Nc1ccc(-n2cccn2)nc1)c1ccccc1C(F)(F)F,test_scaffolds
O=C(Nc1ccc(-n2cccn2)nc1)c1ccccc1F,test_scaffolds
CCOc1ccccc1C(=O)Nc1ccc(-n2cccn2)nc1,test_scaffolds
O=C(c1c[nH]nc1-c1ccc(F)cc1)N1CCCCCC1,test_scaffolds
C=CCc1ccc(OC(=O)c2ccncc2)c(OC)c1,test_scaffolds
O=S(=O)(c1cccc2cnccc12)N1CCN(CCO)CC1,test_scaffolds
CCOc1cc2c(cc1NC(=O)CCc1ccco1)OC(C)C2,test_scaffolds
Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C(C)(C)C(=O)N2,test_scaffolds
CCc1noc(Cn2cnc3sc(C)c(C)c3c2=O)n1,test_scaffolds
COCc1ccccc1CNC(=O)Cc1c[nH]c2ccccc12,test_scaffolds
COCc1ccccc1CNC(=O)Cc1ccc(OC)cc1,test_scaffolds
CC(C)c1noc(Cn2cnc3ccc(Br)cc3c2=O)n1,test_scaffolds
CCc1noc(Cn2cnc3ccc(Br)cc3c2=O)n1,test_scaffolds
NC(=O)c1cccc(CNC(=O)CCCc2c[nH]c3ccccc23)c1,test_scaffolds
NC(=O)c1cccc(CNC(=O)Cc2c(Cl)cccc2Cl)c1,test_scaffolds
NC(=O)c1cccc(CNC(=O)c2ccc(-c3ccc(F)cc3)o2)c1,test_scaffolds
CC(C)c1noc(Cn2nnn(-c3ccccc3Cl)c2=O)n1,test_scaffolds
CCc1noc(Cn2nnn(-c3ccccc3Cl)c2=O)n1,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,test_scaffolds
NC(=O)Nc1cccc(NC(=O)c2cc3ccccc3s2)c1,test_scaffolds
CCC1CN(C(=O)c2[nH]c(C)c(C(C)=O)c2C)CCO1,test_scaffolds
NC(=O)Nc1cccc(NC(=O)CCn2cncn2)c1,test_scaffolds
COC(=O)c1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1C,test_scaffolds
COC(=O)c1cccc(NC(=O)c2c(C)noc2C(C)C)c1C,test_scaffolds
CCc1nnsc1C(=O)Nc1cccc(C(=O)OC)c1C,test_scaffolds
COc1ccnc(N2CCN(c3ccc(O)cc3)CC2)n1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cccc(NS(C)(=O)=O)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2cccc(C(N)=O)c2)CC1,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)CCNC(=O)c1ccsc1,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)c1cc2ccccc2s1,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)c1occc1-c1ccccc1,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)Cn1nc2ccccn2c1=O,test_scaffolds
CC1CN(S(=O)(=O)CCNC(=O)C2CC2)CC(C)O1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(NS(C)(=O)=O)C2)o1,test_scaffolds
Cc1cccc(OCC(=O)N2CCCC(NS(C)(=O)=O)C2)c1C,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCCC(NS(C)(=O)=O)C2)cc1,test_scaffolds
CS(=O)(=O)NC1CCCN(C(=O)COc2cccc(Cl)c2)C1,test_scaffolds
CS(=O)(=O)NC1CCCN(C(=O)c2ccc3c(c2)CCC3)C1,test_scaffolds
CS(=O)(=O)NC1CCCN(C(=O)c2cncn2-c2ccccc2)C1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCCC(NS(C)(=O)=O)C1,test_scaffolds
CS(=O)(=O)NC1CCCN(C(=O)Cc2noc3ccccc23)C1,test_scaffolds
Cc1oc(-c2ccccc2)nc1CC(O)=Nc1ncccc1O,test_scaffolds
Cc1cc(NC(=O)Cc2nc(-c3ccccc3)oc2C)no1,test_scaffolds
Cc1ccoc1C(=O)N1CCCC(NS(C)(=O)=O)C1,test_scaffolds
COc1cc(CNC(=O)CCC(=O)c2ccccc2)ccn1,test_scaffolds
CS(=O)(=O)NC1CCCN(C(=O)c2cccc3cn[nH]c23)C1,test_scaffolds
O=C(COc1ccc2ccccc2c1)Nc1ccc(-n2cncn2)cc1,test_scaffolds
COc1ccc(NC(=O)c2cccc3ncccc23)cc1OC(F)F,test_scaffolds
CS(=O)(=O)NC1CCCN(C(=O)c2ccn(-c3ccccc3)n2)C1,test_scaffolds
O=C(Nc1ccc(-n2cncn2)cc1)c1cc2ccccc2s1,test_scaffolds
CCc1ccc(C(=O)N2CCCC(NS(C)(=O)=O)C2)o1,test_scaffolds
CC(Oc1cccc(F)c1)C(=O)N1CCCC(NS(C)(=O)=O)C1,test_scaffolds
CCc1ccc(OCC(=O)N2CCCC(NS(C)(=O)=O)C2)cc1,test_scaffolds
Cc1cc(C)cc(OCC(=O)N2CCCC(NS(C)(=O)=O)C2)c1,test_scaffolds
COc1ccc(OCC(=O)N2CCCC(NS(C)(=O)=O)C2)cc1,test_scaffolds
COC(=O)C1(NC(=O)c2cnccn2)CCCCCC1,test_scaffolds
Cc1ccccc1OCC(=O)N1CCCC(NS(C)(=O)=O)C1,test_scaffolds
O=C(NCc1ccccc1Cn1ccnc1)C1CCC1,test_scaffolds
CS(=O)(=O)NC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
CS(=O)(=O)NC1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
CS(=O)(=O)NC1CCCN(C(=O)c2ccco2)C1,test_scaffolds
O=C(Nc1ccc(N2CCOCC2)cn1)c1cccc2ccccc12,test_scaffolds
CN(C(=O)c1ccccn1)C1CCc2ccccc21,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2)cc1,test_scaffolds
Cc1cnc2c(S(=O)(=O)NCC3CCCO3)cccc2c1,test_scaffolds
COC(=O)c1cc(Cl)cc(Cl)c1NC(=O)CN1CCOCC1,test_scaffolds
CNC(=O)c1cccc(CNC(=O)Cc2ccccc2C)c1,test_scaffolds
Cc1cnc2c(S(=O)(=O)NC(C)(C)C)cccc2c1,test_scaffolds
CCCCN(C)S(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
COCCCNS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
N#Cc1nc(C2CC2)oc1N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
O=C(NCc1ccc(Cn2cccn2)cc1)C1(c2ccccc2)CCC1,test_scaffolds
O=C(Nc1ccc(-n2cncn2)cc1)c1csc2c1CCCC2,test_scaffolds
Cc1ccc(C(NC(=O)Cn2ccc(=O)[nH]c2=O)c2ccccc2)cc1,test_scaffolds
Cc1ccsc1CNC(=O)COc1ccccc1F,test_scaffolds
Cc1ccsc1CNC(=O)COc1ccccc1C#N,test_scaffolds
CC(C)C(CNC(=O)CSc1ccc(F)cc1)N1CCOCC1,test_scaffolds
CCN(C(=O)c1ccc(-n2cncn2)cc1)c1ccc(F)cc1,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(F)c(Cl)c2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)COc2ccc(F)c(Cl)c2)s1,test_scaffolds
Cc1ccsc1CNC(=O)c1csc(S(N)(=O)=O)c1,test_scaffolds
CCOCCCNS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
Cc1nc(NC(=O)C(C)OC(=O)c2cccnc2)sc1C,test_scaffolds
Cc1cnc2c(S(=O)(=O)NCCCOC(C)C)cccc2c1,test_scaffolds
Cc1cccc(C(=O)NCc2cccc(NC(=O)C3CCC3)c2)c1,test_scaffolds
Cc1ccccc1C(=O)NCc1cccc(NC(=O)C2CCC2)c1,test_scaffolds
COc1cccc(C(=O)NCc2cccc(NC(=O)C3CCC3)c2)c1,test_scaffolds
Cc1ccc(C(=O)NCc2cccc(NC(=O)C3CCC3)c2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCc1cccc(NC(=O)C2CCC2)c1,test_scaffolds
O=C(NCc1cccc(NC(=O)C2CCC2)c1)c1ccc(F)cc1,test_scaffolds
Cc1ccccc1SCC(=O)NC(C)c1nnc2n1CCCCC2,test_scaffolds
Cc1ccccc1CC(=O)NCc1cccc(NC(=O)C2CCC2)c1,test_scaffolds
O=C(CCc1ccsc1)NCc1cccc(NC(=O)C2CCC2)c1,test_scaffolds
O=C(Cc1cccc(F)c1)NCc1cccc(NC(=O)C2CCC2)c1,test_scaffolds
CN(C(=O)c1cccc(-n2cnnn2)c1)C1CCCc2ccccc21,test_scaffolds
Cc1ccc(F)cc1C(=O)NCc1cccc(NC(=O)C2CCC2)c1,test_scaffolds
CN(Cc1ccc(C(N)=O)cc1)C(=O)Cc1ccccc1Cl,test_scaffolds
CN(Cc1ccc(C(N)=O)cc1)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
CN(Cc1ccc(C(N)=O)cc1)C(=O)c1cc(Br)c[nH]1,test_scaffolds
COCC(=O)Nc1cccc(CNC(=O)Cc2ccccc2C)c1,test_scaffolds
COCC(=O)Nc1cccc(CNC(=O)Cc2cccc(F)c2)c1,test_scaffolds
O=C(CCc1cccs1)Nc1cccc(C(=O)N2CCCC2)c1,test_scaffolds
Cc1occc1C(=O)N(Cc1ccc(C(N)=O)cc1)C1CC1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2ccccc2OC)c(OC)c1,test_scaffolds
Cc1ccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c(C)c1,test_scaffolds
Cc1cc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c(C)s1,test_scaffolds
O=C(c1c(F)cccc1F)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N(Cc1ccco1)C1CC1,test_scaffolds
O=C1CCSc2ccc(C(=O)N(Cc3ccco3)C3CC3)cc2N1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N(Cc2ccco2)C2CC2)cc1,test_scaffolds
CCCc1ccc(-c2nc(NC(C)=O)sc2C)cc1,test_scaffolds
CS(=O)c1ccc(C(=O)N(Cc2ccco2)C2CC2)cc1,test_scaffolds
O=C1CCc2cc(OCC(=O)N(Cc3ccco3)C3CC3)ccc2N1,test_scaffolds
Cc1oc(C)c(C(=O)Nc2ccc(-n3cncn3)nc2)c1C,test_scaffolds
CCCc1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
Nc1nc(SCC(=O)Nc2cc(F)cc(F)c2)n[nH]1,test_scaffolds
CCN(C(=O)CSc1n[nH]c(N)n1)c1ccccc1C,test_scaffolds
Cc1ccc(N(CCC#N)C(=O)CSc2n[nH]c(N)n2)cc1C,test_scaffolds
COc1ccc2c(c1)CCCN2C(=O)CSc1n[nH]c(N)n1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(-c2cc[nH]n2)cc1,test_scaffolds
O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1ccc[nH]c1=O,test_scaffolds
Cc1ccc(-c2csc(NC(=O)CCCCNC(N)=O)n2)c(C)c1,test_scaffolds
CCOCc1ccc(CNC(=O)Cc2c[nH]c3ccccc23)cc1,test_scaffolds
Cc1nc2ccccc2nc1SCc1cc(=O)n2ccsc2n1,test_scaffolds
CCOCc1ccc(CNC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
CC(Oc1ccccc1C#N)C(=O)Nc1nnc(C(F)(F)F)s1,test_scaffolds
O=C(Nc1cccc(CN2CCCC2=O)c1)C1CCCC1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1cccc(CN2CCCC2=O)c1,test_scaffolds
O=C(CCCSc1ccccc1)Nc1nnc(C(F)(F)F)s1,test_scaffolds
O=C(Cc1ccccc1Cl)Nc1cccc(CN2CCCC2=O)c1,test_scaffolds
O=C(NCCOc1ccc(F)cc1)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
O=C(NCCOc1ccc(F)cc1)c1cc(Br)c[nH]1,test_scaffolds
O=C(c1cc2c(F)cccc2s1)N1CCCC1c1cccnc1,test_scaffolds
O=C1OCCN1CCSc1nc2ccccc2s1,test_scaffolds
CSc1ccc(-c2csc(NC(=O)C(C)C)n2)cc1,test_scaffolds
Cc1cc(Cn2c(C(F)(F)F)nc3ccccc32)on1,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1CC(O)c1ccc(Cl)cc1,test_scaffolds
O=C(c1cn(-c2ccccc2)nn1)N1CCCC1c1cccnc1,test_scaffolds
O=C1OCCN1CCSc1nc2cc(Cl)ccc2s1,test_scaffolds
Cc1cnc2c(S(=O)(=O)N(C)Cc3ccccc3F)cccc2c1,test_scaffolds
COc1ccccc1CNC(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
Cc1ccc(CNC(=O)NCc2cccc(C(N)=O)c2)cc1,test_scaffolds
COc1cccc(CNC(=O)NCc2ccc(NC(C)=O)cc2)c1,test_scaffolds
O=C(NCCc1ccc(F)cc1)NCC(O)c1ccc(Cl)cc1,test_scaffolds
O=C(NCCc1ccccc1)NC(C1CC1)C1CC1,test_scaffolds
O=C(NCCc1ccccc1)NCc1ccc(-n2ccnc2)nc1,test_scaffolds
COc1ccc(CCNC(=O)NCC(O)c2ccc(Cl)cc2)cc1,test_scaffolds
COc1ccc(CCNC(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
O=C(NCCNS(=O)(=O)c1cccc(Cl)c1)NC1CC1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCNC(=O)NC2CC2)cc1,test_scaffolds
CC(=O)NCCNS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
N#Cc1cccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1,test_scaffolds
COc1ccccc1CCNC(=O)NCC(O)c1ccc(Cl)cc1,test_scaffolds
O=C(NCCc1ccccc1F)NCC(O)c1ccc(Cl)cc1,test_scaffolds
O=C(NCCc1ccccc1F)NC(C1CC1)C1CC1,test_scaffolds
O=C(NCCc1ccccc1F)NCc1ccc(-n2ccnc2)nc1,test_scaffolds
CC(NC(=O)NCc1cccc(C(N)=O)c1)c1ccccc1,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2nc3ccccc3[nH]2)cc1,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)Nc1ccc(Cn2cncn2)cc1,test_scaffolds
CNC(=O)CN(C)S(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
CCNC(=O)CN(CC)S(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
CC(NC(=O)Nn1cnc2ccccc21)c1ccccn1,test_scaffolds
Cc1ccccc1CCNC(=O)NCc1ccc(-n2ccnc2)nc1,test_scaffolds
Cc1ccc(C(=O)NCCC2CCCC2)cc1NS(C)(=O)=O,test_scaffolds
Cc1ccccc1C(=O)Nc1nc(-c2ccc[nH]2)cs1,test_scaffolds
CSc1ccc(Cl)c(C(=O)Nc2nc(-c3ccc[nH]3)cs2)c1,test_scaffolds
COCc1ccc(C(=O)Nc2nc(-c3ccc[nH]3)cs2)cc1,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2nc(-c3cccc(F)c3)cs2)CC1,test_scaffolds
CC(C)(C)C(=O)NCC(=O)Nc1nc(-c2cccc(F)c2)cs1,test_scaffolds
NC(=O)NCCCCC(=O)Nc1nc(-c2cccc(F)c2)cs1,test_scaffolds
O=C(Nc1nc(-c2cccc(F)c2)cs1)c1ccc[nH]c1=O,test_scaffolds
CCCC(=O)Nc1ccc(SCc2cccnc2)cc1,test_scaffolds
Oc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1,test_scaffolds
Cc1cc(C)nc(N2CCN(c3ccc(O)cc3)CC2)n1,test_scaffolds
Cc1ccc(C)c(Sc2ncccc2C(N)=O)c1,test_scaffolds
Cc1ccc(Sc2ncccc2C(N)=O)c(C)c1,test_scaffolds
Cc1cnc2c(S(=O)(=O)NCc3ccc(F)c(C)c3)cccc2c1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc2cn[nH]c2c1,test_scaffolds
Cc1nnc(N2CCCC2c2cccs2)c(C#N)c1C,test_scaffolds
Cc1nnc(NCCNC(=O)C2CC2)c(C#N)c1C,test_scaffolds
CCOC(=O)c1ccc(NCc2cn3ccccc3n2)nc1,test_scaffolds
O=C(CCC1CCCC1)N1CCn2c1nc1ccccc12,test_scaffolds
Cc1c(C(=O)N2CCn3c2nc2ccccc23)[nH]c2c1C(=O)CCC2,test_scaffolds
COCCNS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
CCC(C)(C)NC(=O)COc1cccc2ccc(C)nc12,test_scaffolds
O=C(c1ccoc1)N1CCn2c1nc1ccccc12,test_scaffolds
Cc1noc(C)c1CCC(=O)N1CCn2c1nc1ccccc12,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N2CCn3cccc3C2C)c1C,test_scaffolds
CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)C(=O)C1CC1,test_scaffolds
Cc1cnc(C(=O)N2CCn3cccc3C2C)cn1,test_scaffolds
CC1c2cccn2CCN1C(=O)CNC(=O)c1cccs1,test_scaffolds
O=C(COc1ccc(F)cc1)NC(C1CC1)C1CC1,test_scaffolds
CCOc1ccc(C(=O)NC(C2CC2)C2CC2)cc1OC,test_scaffolds
CN(C)c1ccc(C(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
CCOc1ccc(C(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NC(C2CC2)C2CC2)ccc1OC,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
O=C(NC(C1CC1)C1CC1)c1ccc(-n2ccnc2)nc1,test_scaffolds
O=C(Nc1cccc2cn[nH]c12)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1cccc2cn[nH]c12,test_scaffolds
COC(=O)CCCN(C)S(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
Cc1cccc(OCCNc2ncccc2C(N)=O)c1,test_scaffolds
O=C1CCc2c(OCc3nnnn3C3CC3)cccc21,test_scaffolds
NC(=O)c1cccnc1NCCOc1ccc(Cl)cc1,test_scaffolds
CC(C)(C)c1ccc(OCCNc2ncccc2C(N)=O)cc1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)OCCN3CCOC3=O)cc2c1,test_scaffolds
Cc1ccc(F)cc1NC(=O)C(C)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
c1cc(-c2noc(CNc3ccc(-n4cnnn4)cc3)n2)cs1,test_scaffolds
CSc1ccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)cc1,test_scaffolds
O=C(COc1ccc(Oc2ccccn2)cc1)NCC1CCCO1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
COc1cc(CNc2nc(C)cc(C)n2)cc(OC)c1OC,test_scaffolds
Cc1ccc(OCCNc2ncccc2C(N)=O)c(C)c1,test_scaffolds
Cc1nnc(Sc2cc(F)ccc2F)c(C#N)c1C,test_scaffolds
Cc1nnc(N2CCC(C(=O)NCc3ccccc3)CC2)c(C#N)c1C,test_scaffolds
Cc1nnc(N2CCC(C(=O)N3CCCCCC3)CC2)c(C#N)c1C,test_scaffolds
CNC(=O)C1CN(Cc2nc(C3CC3)no2)c2ccccc2O1,test_scaffolds
CCOc1ccc(S(=O)(=O)Nc2ccc(-n3cncn3)cc2)cc1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)Nc2ccc(-n3cncn3)cc2)c(C)c1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)Nc2ccc(-n3cncn3)cc2)c1,test_scaffolds
Cc1nnc(NC(c2ccccc2)C2CC2)c(C#N)c1C,test_scaffolds
Cc1nc(CN2CCN(c3ncccc3C(N)=O)CC2)cs1,test_scaffolds
CC1CN(C(=O)COc2ccc(Oc3ccccn3)cc2)CCO1,test_scaffolds
Cc1cc(C)nc(NCc2ccccc2S(=O)(=O)N(C)C)n1,test_scaffolds
N#Cc1ccc(OCCN2CCN(c3cc(C#N)ccn3)CC2)cc1,test_scaffolds
Cc1nnc(N2CCN(C(=O)N3CCCCC3)CC2)c(C#N)c1C,test_scaffolds
O=C(NCCc1cccc2cccnc12)c1ccc2c(c1)CCO2,test_scaffolds
O=C(NCc1ccc2c(c1)OCCO2)C1CC(=O)N(C2CC2)C1,test_scaffolds
CCS(=O)(=O)Nc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1,test_scaffolds
COCCNC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
COCCNC(=O)c1csc(-c2ccco2)n1,test_scaffolds
COC(=O)c1ccccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(C(C)=O)s2)cc1,test_scaffolds
Cc1nc2cc(NC(=O)CCNC(=O)OC(C)(C)C)ccc2o1,test_scaffolds
COc1ccc(C2CCCN2C(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
Cc1cccc2nc(C(=O)N3CCCCCC3)cn12,test_scaffolds
Cc1cc(C(=O)N2CCN(c3ccccc3)CC2)c(C)n1C1CC1,test_scaffolds
CN(C(=O)C1CC(=O)N(c2ccccc2Cl)C1)c1ccccc1,test_scaffolds
CN(C(=O)c1cc2cc(F)ccc2s1)c1ccccc1,test_scaffolds
CCC1CCCCN1C(=O)c1nc2nc(C)cc(C)n2n1,test_scaffolds
Cc1ccc(F)cc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cc(-c3ccco3)[nH]n2)o1,test_scaffolds
CCCc1noc(Cn2cnc3ccc(Br)cc3c2=O)n1,test_scaffolds
CCCn1nc(C(=O)NCCc2csc(C)n2)ccc1=O,test_scaffolds
Cc1nc(CCNC(=O)C2CC(=O)N(Cc3ccccc3)C2)cs1,test_scaffolds
Cc1nn(CC(=O)N2c3ccccc3CCC2C)c(=O)c(C#N)c1C,test_scaffolds
Cc1ccc(C(C)NC(=O)c2ccc(N(C)C)nc2)o1,test_scaffolds
O=C(NCCc1cccs1)C1CC(=O)N(C2CC2)C1,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc21,test_scaffolds
CC1CN(C(=O)COc2ccc(Oc3ccccn3)cc2)CC(C)O1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2cccc3ncccc23)o1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2cccnc2Sc2ccccc2)o1,test_scaffolds
O=C(c1ccc(F)cc1)c1ccccc1C(=O)N1CCCC1,test_scaffolds
Cc1cc(C)n2nc(C(=O)N3CCCC(C)C3)nc2n1,test_scaffolds
CSc1ncc(C(=O)N2CCCC(C)C2)n1-c1ccc(F)cc1,test_scaffolds
CSc1ncc(Cl)c(C(=O)N2CCCC(C)C2)n1,test_scaffolds
CSc1nc(C2CC2)cc(C(=O)N2CCN(C(C)=O)CC2)c1C#N,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2nc(SC)ncc2Cl)CC1,test_scaffolds
CCCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,test_scaffolds
CCCCNC(=O)c1cc2cc(OC)ccc2nc1C,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)NCc3ccccn3)cc21,test_scaffolds
O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccc(F)cc1,test_scaffolds
O=C(Nc1cccnc1)C1(c2cccc(F)c2)CCCC1,test_scaffolds
O=C(NCCCN1CCc2ccccc21)c1cc2ccccc2oc1=O,test_scaffolds
Cc1nnc(N2CCN(c3ncnc4c3cnn4C)CC2)c(C#N)c1C,test_scaffolds
Cc1cc(C(=O)NCCCN2CCc3ccccc32)on1,test_scaffolds
Cc1nnc(NCCNC(=O)c2ccccc2)c(C#N)c1C,test_scaffolds
COc1ccc(OC)c(CNc2nc(C)cc(C)n2)c1,test_scaffolds
Cn1ncc2c(N3CCOC(c4ccccc4)C3)ncnc21,test_scaffolds
NS(=O)(=O)c1ccc(CNc2nccc(C(F)(F)F)n2)cc1,test_scaffolds
COc1cc2c(cc1OC)CN(c1nccc(C(F)(F)F)n1)CC2,test_scaffolds
Cc1ccc(OCCNc2ncccc2C(N)=O)cc1,test_scaffolds
COc1ccccc1OCCNc1ncccc1C(N)=O,test_scaffolds
NC(=O)c1cccnc1NCCOc1ccccc1F,test_scaffolds
Cc1nnc(N(C)Cc2cccs2)c(C#N)c1C,test_scaffolds
c1ccc(C(CNc2nc3ccccc3o2)N2CCOCC2)cc1,test_scaffolds
Cc1cc(C2CCCN2c2ccc3nnnn3n2)no1,test_scaffolds
CN(Cc1ccc(C(N)=O)cc1)c1ncnc2c1oc1ccccc12,test_scaffolds
COc1ccnc(N(C)Cc2ccc(C(N)=O)cc2)n1,test_scaffolds
CN(Cc1ccc(C(N)=O)cc1)c1nccc(C(F)(F)F)n1,test_scaffolds
Cn1ncc2c(N3CCOC(c4ccc(F)cc4)C3)ncnc21,test_scaffolds
CS(=O)(=O)NCCCNc1nc2ccccc2o1,test_scaffolds
COc1ccnc(N2CCCN(C(=O)c3ccccc3)CC2)n1,test_scaffolds
CCC(C)NC(=O)CN1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
O=S(=O)(CCN1CCOC(c2ccccc2)C1)c1ccccc1,test_scaffolds
COCCCNC(=O)c1csc(-c2ccco2)n1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2cccc3cn[nH]c23)cc1,test_scaffolds
Cc1nc(CCNC(=O)c2cc(Cl)c3c(c2)OCO3)cs1,test_scaffolds
Cc1nc(CCNC(=O)c2ccc3c(c2)OCC(=O)N3)cs1,test_scaffolds
O=C1CN(C(=O)c2sccc2-n2cccc2)CCN1,test_scaffolds
O=C1COc2ccc(NC(=O)c3csc(-c4ccco4)n3)cc2N1,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)NCc3ccccc3Cl)cc21,test_scaffolds
COc1cccc(-c2nc(C(=O)NC3CC3)cs2)c1OC,test_scaffolds
Cc1cc(NC(=O)CCc2nc(-c3ccco3)no2)no1,test_scaffolds
COc1ccc(CNC(=O)c2cc3c([nH]c2=O)CCCC3=O)cc1,test_scaffolds
CCCc1cc(C(=O)N2CCC(C(N)=O)CC2)[nH]n1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2nc(SC)ncc2Cl)C1,test_scaffolds
O=C(NCCc1ccccn1)c1ccccc1C(=O)c1ccc(F)cc1,test_scaffolds
COc1ccc(NC(=O)c2c(C)nn(C)c2C)cn1,test_scaffolds
O=C(NCCCc1ccccc1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
CCCCCC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CCCCc1noc(Cn2nnc3ccccc3c2=O)n1,test_scaffolds
CCCc1noc(Cn2nnc3ccccc3c2=O)n1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1c[nH]nc1-c1ccccc1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c(O)c1,test_scaffolds
COc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c(O)c1,test_scaffolds
Cc1nc(NC(=O)c2cccc(NC(=O)C3CC3)c2)sc1C,test_scaffolds
COc1ccnc(N2CCC(c3nncn3C)CC2)n1,test_scaffolds
Cn1ncc2c(NCc3cccc(Cn4ccnc4)c3)ncnc21,test_scaffolds
Cc1csc(N2CCN(c3cc(=O)n4ccccc4n3)CC2)n1,test_scaffolds
Cn1cnnc1C1CCCN(c2ncnc3ccccc23)C1,test_scaffolds
COc1ccnc(NCc2cccc(S(N)(=O)=O)c2)n1,test_scaffolds
Cc1cc(C)nc(NCC(O)c2ccc(F)c(F)c2)n1,test_scaffolds
Cc1cc(C)nc(NCC(O)c2ccc(F)cc2)n1,test_scaffolds
OC(CNc1ncnc2ccccc12)c1ccc(F)cc1,test_scaffolds
CCN(CC)C(=O)N1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
COc1ccc(C(O)CNc2ncnc3ccccc23)cc1,test_scaffolds
COc1c(O)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4,test_scaffolds
CCOC(=O)c1c(C)oc2ncn(CCOC)c(=O)c12,test_scaffolds
CC(C)Cn1nnnc1SCC(=O)Nc1nccs1,test_scaffolds
CCOC(=O)N1CCN(Cc2cc(C#N)ccc2F)CC1,test_scaffolds
Cc1cc(CN2CCN(CCS(=O)(=O)c3ccccc3)CC2)on1,test_scaffolds
CC1CCN(C(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C2CC2)CC1,test_scaffolds
N#Cc1ccc(CN2CCN(C(=O)C3CCCO3)CC2)c(F)c1,test_scaffolds
COC(=O)c1ccccc1N(C)C(=O)CN1CC(C)OC(C)C1,test_scaffolds
COc1ccccc1CNC(=O)c1cc2c([nH]c1=O)CCCC2=O,test_scaffolds
COc1ccccc1CNC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
COCC(C)NC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
COCC(C)NC(=O)Cc1sc(C)nc1-c1ccc(F)cc1,test_scaffolds
COCC(C)NC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
COCCCNC(=O)C(C)Nc1ccc2oc(C)nc2c1,test_scaffolds
C#CCNC(=O)C(C)Nc1ccc2oc(C)nc2c1,test_scaffolds
CCCc1noc(Cn2cnc3sc(CC)cc3c2=O)n1,test_scaffolds
CCCCc1noc(CSc2n[nH]c(=O)n2C2CC2)n1,test_scaffolds
CCCCc1noc(Cn2nnn(-c3ccccc3Cl)c2=O)n1,test_scaffolds
CCCc1noc(Cn2nnn(-c3ccccc3Cl)c2=O)n1,test_scaffolds
CCC(C)(CNc1nnc(C)c(C)c1C#N)N1CCOCC1,test_scaffolds
CNS(=O)(=O)c1cccc(CNc2nn3cc(C)nc3s2)c1,test_scaffolds
NC(=O)c1cccnc1NCCOc1cccc(F)c1,test_scaffolds
O=c1[nH]ncc(NCC2CCN(c3ccccc3)C2)c1Cl,test_scaffolds
Cc1cn2nc(NCC3CCN(c4ccccc4)C3)sc2n1,test_scaffolds
COc1ccnc(NCc2ccnc(OC3CCCC3)c2)n1,test_scaffolds
COc1ccc(OCCNc2ncccc2C(N)=O)cc1,test_scaffolds
COc1ccccc1C(O)CNc1nc(C)cc(C)n1,test_scaffolds
COc1ccccc1C(O)CNc1ncnc2ccccc12,test_scaffolds
CC1CCCN(C(=O)C2CCN(c3ncnc4ccsc34)CC2)C1,test_scaffolds
O=C(CNc1cnc2ccccc2n1)NCc1ccccc1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCc2ccccc2C1,test_scaffolds
CC(NC(=O)C1CCCN(C(N)=O)C1)c1ccccc1,test_scaffolds
NC(=O)N1CCCC(C(=O)NCc2ccc(Cl)cc2)C1,test_scaffolds
Cc1nc(-c2ccccc2)c(C(=O)NC(C)C)s1,test_scaffolds
CN(Cc1ccccc1)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
CCC1CCCCN1C(=O)c1cc(-c2csc(C)n2)c[nH]1,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)c2ccccc2)CC1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)NCc1cccnc1,test_scaffolds
CCOC(=O)N1CCN(C(=O)Cn2c(C)cc3ccccc32)CC1,test_scaffolds
NC(=O)N1CCCC(C(=O)NCc2ccc(F)cc2)C1,test_scaffolds
Cc1ccc(CNC(=O)C2CCCN(C(N)=O)C2)cc1,test_scaffolds
CCC(C)NC(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CNC(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
O=C(Cn1cccc(C(F)(F)F)c1=O)Nc1nncs1,test_scaffolds
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N=c1sccn1C,test_scaffolds
Cc1oc2nc[nH]c(=O)c2c1C(=O)N=c1sccn1C,test_scaffolds
Cc1cc(C)n2nc(C(=O)N3CCCCC3)nc2n1,test_scaffolds
Cc1ccc(O)c(C(=O)NCCc2cccnc2)c1,test_scaffolds
Cc1ccc(S(N)(=O)=O)cc1C(=O)NCCc1cccnc1,test_scaffolds
CC(NC(=O)NCCCc1ccccc1)c1ccc(-n2ccnc2)cc1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)N1CCN(c2ncccn2)CC1,test_scaffolds
CCOc1cc2c(cc1CNC(=O)NCc1cccnc1)OC(C)C2,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)c2ccc(F)cc2)CC1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
O=C(CC1CCCC1)N1CCN(Cc2nnc(-c3ccco3)o2)CC1,test_scaffolds
CC(=O)NCCNC(=O)CN1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
C#CCN=C(O)CN1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
O=C(CC1CCCC1)N1CCN(Cc2cccc3cccnc23)CC1,test_scaffolds
Cn1nccc1CNC(=O)c1ccc(O)c(Cl)c1,test_scaffolds
CCNC(=O)CN1CCN(CC(=O)Nc2cccc(C(C)=O)c2)CC1,test_scaffolds
CCNC(=O)CN1CCN(CC(=O)Nc2cccc(OC)c2)CC1,test_scaffolds
CCNC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1,test_scaffolds
CCNC(=O)CN1CCN(CC(=O)Nc2ccccc2C)CC1,test_scaffolds
CCNC(=O)CN1CCN(CC(=O)Nc2ccc(C)cc2)CC1,test_scaffolds
CCNC(=O)CN1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
CC1(C(=O)NCc2cccc(Cn3ccnc3)c2)CC1(Cl)Cl,test_scaffolds
CCNC(=O)CN1CCN(CC(=O)NCc2cccs2)CC1,test_scaffolds
Cc1nccn1Cc1cccc(CNC(=O)C2CC=CCC2)c1,test_scaffolds
CCNC(=O)CN1CCN(C(C)c2nnc(-c3ccccc3)o2)CC1,test_scaffolds
CCNC(=O)CN1CCN(CC(=O)c2cc(C)n(CC)c2C)CC1,test_scaffolds
CCNC(=O)CN1CCN(CC(=O)Nc2oc(C)c(C)c2C#N)CC1,test_scaffolds
O=C(Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1)c1ccccc1F,test_scaffolds
Cc1ccccc1C(=O)Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1,test_scaffolds
O=C(Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1)c1cccc(F)c1,test_scaffolds
CC(C)(C)C(=O)NCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(-n3ncc4c(=O)[nH]cnc43)cc2)on1,test_scaffolds
O=C(NCc1ccc(-c2ccc(F)cc2)o1)C1CC(=O)N(C2CC2)C1,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2cccc(C)c2)CC1=O,test_scaffolds
CS(=O)(=O)NCCNC(=O)c1ccc2ccccc2n1,test_scaffolds
CS(=O)(=O)NCCNC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COc1ccc(C)cc1NC(=O)CN1CCOC(C)C1,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2C(F)(F)F)CCO1,test_scaffolds
COc1cc2nc(CN3CCOC(C)C3)[nH]c(=O)c2cc1OC,test_scaffolds
CS(=O)(=O)NCCNC(=O)c1occc1-c1ccccc1,test_scaffolds
Cc1nnnn1-c1cccc(NCC(=O)N2CCCc3ccccc32)c1,test_scaffolds
O=C(c1ccc(O)cc1)N1CCN(C(=O)C2CCCC2)CC1,test_scaffolds
O=C(c1ccc(O)cc1)N1CCN(C(=O)C2CC3CCC2C3)CC1,test_scaffolds
O=C(C1CCCO1)N1CCN(Cc2cc(-c3ccccc3)no2)CC1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCC(c2cccs2)N(C)C)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NCc2ccccc2Cl)n(C)c1,test_scaffolds
CSc1ncc(C(=O)N2CCC(C(N)=O)CC2)n1-c1ccccc1,test_scaffolds
Cc1cccc(-c2noc(CN(C)Cc3ccco3)n2)c1,test_scaffolds
O=C(CSc1ccccc1F)NC1CCOc2ccccc21,test_scaffolds
COc1ccc2nc(C)c(C(=O)Nc3cccc(C)n3)cc2c1,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2ccc(CC#N)cc2)CC1=O,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NC1CCSc2ccc(Cl)cc21,test_scaffolds
O=C(NCc1cccnc1)C1CCN(C(=O)C2CCCC2)CC1,test_scaffolds
CCCCC(CC)CNC(=O)c1c(C)oc2nc[nH]c(=O)c12,test_scaffolds
CCC(C)(C)NC(=O)C(C)Sc1nnc(NC2CC2)s1,test_scaffolds
O=C(NC(c1ccccc1)c1ccccn1)c1ccncc1,test_scaffolds
CCc1noc(CN2CCN(c3cc(C)nc4ncnn34)CC2)n1,test_scaffolds
O=C(NCCc1cccc(F)c1)NCc1ccc(-n2ccnc2)nc1,test_scaffolds
O=C(NCCc1cccnc1)NCC1(c2ccccc2)CC1,test_scaffolds
Cc1cc(CN(C)Cc2nc3ccccc3o2)no1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)NCC2CC2)c1,test_scaffolds
COC(=O)CC(NC(=O)NCC1CC1)c1cccs1,test_scaffolds
Cc1cc(CN(C)Cc2ncc(-c3ccc(Cl)cc3)o2)no1,test_scaffolds
Cc1cc(CN(C)C(C)C(=O)c2c[nH]c3ccccc23)no1,test_scaffolds
CCS(=O)(=O)N1CCC(NC(=O)NC(C2CC2)C2CC2)CC1,test_scaffolds
O=C(NCc1cccc(NC(=O)C2CCC2)c1)NC(C1CC1)C1CC1,test_scaffolds
Cc1ccccc1-n1ncc(C(=O)NCc2ccco2)c1C1CC1,test_scaffolds
COCCNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
COCCNC(=O)c1sc2nc(C(F)(F)F)ccc2c1C,test_scaffolds
Cc1ccccc1-n1ncc(C(=O)N2CC(C)OC(C)C2)c1C1CC1,test_scaffolds
CC1CCCN(C(=O)C(C)Oc2ccccc2C#N)C1,test_scaffolds
Cc1ccccc1-n1ncc(C(=O)N2CCOCC2)c1C1CC1,test_scaffolds
CC(=O)N1CCN(C(=O)CCn2c(C)nc3ccccc3c2=O)CC1,test_scaffolds
CCCCNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CC1CC(C)CN(C(=O)C(C)Oc2ccccc2C#N)C1,test_scaffolds
O=C(NCc1ccccn1)c1ccc(Cl)c2cccnc12,test_scaffolds
O=C(NCc1cccnc1)c1ccc(N2CCCCCC2)nc1,test_scaffolds
CC(C)CN1CC(C(=O)N2CCN(c3ncccn3)CC2)CC1=O,test_scaffolds
CC(Sc1nnc(-c2ccc[nH]2)o1)c1nc(-c2ccco2)no1,test_scaffolds
O=C(Cn1nnn(-c2ccccc2)c1=O)c1ccc2c(c1)CCCC2,test_scaffolds
Cn1[nH]c(=O)nc1SCc1ccc(C(N)=O)cc1,test_scaffolds
N#Cc1cn(C2CC2)c(=O)n(Cc2cccc3ccccc23)c1=O,test_scaffolds
CC(NC(=O)COc1cccc(-c2nnco2)c1)c1ccccc1,test_scaffolds
COc1ccc(CNC(=O)COc2cccc(-c3nnco3)c2)cc1,test_scaffolds
CN(Cc1ccccc1F)C(=O)COc1cccc(-c2nnco2)c1,test_scaffolds
O=C(COc1cccc(-c2nnco2)c1)NCc1ccccc1F,test_scaffolds
c1ccc(-n2nnnc2COc2cccc(-c3nnco3)c2)cc1,test_scaffolds
Cc1ccc(CNC(=O)COc2cccc(-c3nnco3)c2)cc1F,test_scaffolds
O=C(COc1cccc(-c2nnco2)c1)NC(C1CC1)C1CC1,test_scaffolds
O=C(NCC1CCCO1)C1CCCN(c2cnccn2)C1,test_scaffolds
CC(C)CNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CCc1nc2cc(OC)cc(Br)c2o1,test_scaffolds
Cc1ccccc1-n1ncc(C(=O)Nc2cccc(C#N)c2)c1C1CC1,test_scaffolds
CCOCCCNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
COCC(C)NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COCC(C)NC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CCOC(=O)C1CCN(C(=O)C(C)Oc2ccccc2C#N)CC1,test_scaffolds
NC(=O)C1CCN(C(=O)C2CCN(C(=O)c3cccnc3)CC2)CC1,test_scaffolds
C#CCNC(=O)c1sc2nc(C(F)(F)F)ccc2c1C,test_scaffolds
Cc1ccc(NC(=O)CCn2c(C)nc3ccccc3c2=O)nc1,test_scaffolds
Cc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)nc1,test_scaffolds
Cc1ccnc(NC(=O)C2CCCN(c3cnccn3)C2)c1,test_scaffolds
Cc1ccc(-n2nc(C(=O)Nc3ncccc3C)c3c2CCC3)cc1,test_scaffolds
Cc1cccnc1NC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1,test_scaffolds
Cc1cccnc1NC(=O)C1CCCN(c2cnccn2)C1,test_scaffolds
O=C(Nc1ccccn1)C1CCCN(c2cnccn2)C1,test_scaffolds
Cc1ccc(-n2nc(C(=O)Nc3cccc(C)n3)c3c2CCC3)cc1,test_scaffolds
Cc1cccc(NC(=O)c2cccc(S(=O)(=O)NCC3CC3)c2)n1,test_scaffolds
Cc1cccc(NC(=O)C2CCCN(c3cnccn3)C2)n1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2cnn(-c3ccccc3C)c2C2CC2)o1,test_scaffolds
CC(C)C(=O)NCCNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
Cn1ccsc1=NC(=O)c1cccc(CN2CCCC2=O)c1,test_scaffolds
Cc1ccccc1-n1ncc(C(=O)Nc2ccccc2O)c1C1CC1,test_scaffolds
CNC(=O)C1CN(C(=O)C2CCCCC2)c2ccccc2O1,test_scaffolds
O=C(CCc1ccccc1Cl)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(CCC(=O)c1cccs1)NCc1coc(-c2cccs2)n1,test_scaffolds
O=C1CSc2ccc(NC(=O)c3ccncc3)cc2N1,test_scaffolds
O=C1CSc2ccc(NC(=O)c3n[nH]c4ccccc34)cc2N1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)n(C)c1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(CNC(=O)c2ccccn2)s1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(CNC(=O)c2ccncc2)s1,test_scaffolds
Cc1csc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)n1,test_scaffolds
Cc1csc(NC(=O)c2cccc(NC(=O)C3CC3)c2)n1,test_scaffolds
Cc1csc(NC(=O)C(NC(=O)c2ccco2)C(C)C)n1,test_scaffolds
Cc1csc(NC(=O)c2[nH]c3c(c2C)C(=O)CCC3)n1,test_scaffolds
Cc1csc(NC(=O)CCn2c(C)csc2=O)n1,test_scaffolds
Cc1cnc(NC(=O)c2cccc(NC(=O)C3CC3)c2)s1,test_scaffolds
Cc1cnc(NC(=O)C(NC(=O)c2ccco2)C(C)C)s1,test_scaffolds
Cc1cnc(NC(=O)CCn2c(C)csc2=O)s1,test_scaffolds
CC(C)c1csc(NC(=O)Cn2c(=O)oc3ccccc32)n1,test_scaffolds
CC(C)c1csc(NC(=O)CCCNC(=O)c2cccs2)n1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1nc(C(C)C)cs1,test_scaffolds
CC(C)CN1CC(C(=O)Nc2nc(-c3ccccn3)cs2)CC1=O,test_scaffolds
CC(C)C(NC(=O)C1CCCN(c2cnccn2)C1)c1cccs1,test_scaffolds
O=C(COc1ccc(Cl)c(Cl)c1)Nc1nncs1,test_scaffolds
CC(Oc1ccccc1C#N)C(=O)Nc1nncs1,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(Cl)c(Cl)c2)s1,test_scaffolds
CC(Oc1ccccc1C#N)C(=O)N1CCCC(C(F)(F)F)C1,test_scaffolds
Cc1nc(CCNC(=O)c2ccc(N3CCCCCC3)nc2)cs1,test_scaffolds
CC(C)CN1CC(C(=O)N=c2sccn2C)CC1=O,test_scaffolds
CCCC(C)NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(NC(C1CC1)C1CC1)C1CCN(C(=O)c2cccnc2)CC1,test_scaffolds
Cc1nc2cc(NC(=O)c3ccc4c(c3)NC(=O)CS4)ccc2o1,test_scaffolds
Cc1nc2cc(NC(=O)CCCCNC(N)=O)ccc2o1,test_scaffolds
O=C(Cc1ccccc1F)Nc1cccc(-c2ccn[nH]2)c1,test_scaffolds
Cc1ccc(CC(=O)Nc2cccc(-c3ccn[nH]3)c2)cc1,test_scaffolds
Cc1cc(NC(=O)CCc2nc(-c3ccncc3)no2)n(C)n1,test_scaffolds
O=C(NCC(c1ccccc1Cl)N1CCOCC1)c1cnccn1,test_scaffolds
Cc1cc(C(=O)NCC(c2ccccc2Cl)N2CCOCC2)on1,test_scaffolds
Cc1cccc(C(=O)N=c2sc3ccccc3n2C)n1,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCOC(C)C2)c(F)c1,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)NCc3ccccc3F)cc21,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
O=C(NCC(F)(F)F)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CC(C(=O)Nc1nc2c(s1)CCCC2)n1cncn1,test_scaffolds
N#CC1(C(=O)N2CCN(C(=O)c3ccccc3F)CC2)CCCC1,test_scaffolds
COC(=O)c1ccc(CN2CCCC(c3nc4ccccc4o3)C2)o1,test_scaffolds
CN(Cc1cccs1)C(=O)C1CCN(C(=O)c2cccnc2)CC1,test_scaffolds
CCOc1ccc2nc(SCc3ccoc3C(=O)OC)[nH]c2c1,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)c1cc(-c2ccc(F)cc2)[nH]n1,test_scaffolds
CCCc1cc(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)[nH]n1,test_scaffolds
O=c1[nH]c2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc2o1,test_scaffolds
COc1ccc(OCCCC(=O)Nc2ccc3oc(=O)[nH]c3c2)cc1,test_scaffolds
O=C(CNc1ncnc2c1oc1ccccc12)NCc1ccco1,test_scaffolds
Cc1ccc(C(CN2CCOCC2)Nc2ncccc2C#N)cc1,test_scaffolds
O=C(NCCOCC(F)(F)F)c1ccc(Cl)c2cccnc12,test_scaffolds
O=C(NCCc1c[nH]c2ccccc12)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
CC1CCCCC1NC(=O)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
O=C(NCCc1nc2ccccc2[nH]1)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
CS(=O)(=O)NCCNC(=O)c1cc2c(s1)CCC2,test_scaffolds
CC1CCC(NC(=O)c2cc3ccccc3c(=O)[nH]2)CC1,test_scaffolds
CNC(=O)CNC(=O)c1sc2nc(C(F)(F)F)ccc2c1C,test_scaffolds
O=C(Nc1nc2c(s1)CCC2)c1ccc(N2CCCCCC2)nc1,test_scaffolds
CCCCn1nc(C(=O)OCc2cc(C#N)ccc2F)ccc1=O,test_scaffolds
CCCn1nc(C(=O)OCc2cc(C#N)ccc2F)ccc1=O,test_scaffolds
Cn1ccnc1SCc1cc(-c2ccccc2)no1,test_scaffolds
CC(c1cc2ccccc2o1)N(C)C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
CN(Cc1cccc(F)c1)C(=O)c1cc2c([nH]c1=O)CCCC2=O,test_scaffolds
COC(=O)c1cc(-c2csc(NC(=O)c3ccccn3)n2)c[nH]1,test_scaffolds
COC(=O)c1sccc1S(=O)(=O)NCCC1CCCO1,test_scaffolds
O=C(c1cc2ccccc2c(=O)[nH]1)N1CCCC1c1ccccc1,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1CCc1ccccc1F,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1CCc1cccc(F)c1,test_scaffolds
COc1ccc(C)cc1CCn1c(=O)[nH]c2ccccc2c1=O,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1CCCOCC1CC1,test_scaffolds
O=C(Nn1cnc2ccccc21)c1ccc2c(c1)OCO2,test_scaffolds
O=C(CC1CC2CCC1C2)Nn1cnc2ccccc21,test_scaffolds
CN(Cc1ccncc1)c1ncnc2sccc12,test_scaffolds
CCC(C)(C)NC(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
COC(=O)C(NC(=O)c1nc(-c2ccco2)sc1C)C(C)C,test_scaffolds
CCCCN(C)C(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC,test_scaffolds
COc1ncccc1C(=O)NCc1nc(C)cs1,test_scaffolds
Cc1csc(CNC(=O)C2CC(=O)N(CCc3ccccc3)C2)n1,test_scaffolds
COc1ccc2c(CC(=O)NCc3nc(C)cs3)coc2c1,test_scaffolds
Cc1csc(CNC(=O)C(NC(=O)c2ccccc2)C(C)C)n1,test_scaffolds
CC(C)CN1CC(C(=O)Nc2ccc(-n3cncn3)nc2)CC1=O,test_scaffolds
CC(NC(=O)c1ccn(C)c(=O)c1)c1nnc2n1CCCCC2,test_scaffolds
O=C(NCc1cccnc1)c1cc(-c2ccc(Cl)cc2)[nH]n1,test_scaffolds
COCCCNC(=O)c1sc2nc(C)cc(C)c2c1C,test_scaffolds
Cc1cc(C(=O)NC(C)c2nnc3n2CCCCC3)sc1C,test_scaffolds
Cc1cc(C(=O)NC(C)c2nnc3n2CCCCC3)on1,test_scaffolds
Cc1noc(C)c1CCC(=O)NC(C)c1nnc2n1CCCCC2,test_scaffolds
CCc1cc(C(=O)NC(C)c2nnc3n2CCCCC3)sc1C,test_scaffolds
CC1CN(C(=O)Cn2cnc3ccsc3c2=O)CCO1,test_scaffolds
COc1ncccc1C(=O)NCc1cccnc1-n1ccnc1,test_scaffolds
CCCc1cc(C(=O)Nc2ccc(-n3ccnc3)cc2)[nH]n1,test_scaffolds
O=C(Nc1ccc(-n2ccnc2)cc1)c1cc(-c2ccccc2)on1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)Nc1ccc(-n2ccnc2)cc1,test_scaffolds
CCN(CC)C(=O)N1CCN(Cc2ccccc2C#N)CC1,test_scaffolds
CCN(CC)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1,test_scaffolds
O=C(NCc1cccnc1-n1ccnc1)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1ccccc1CC(=O)Nc1ccc(-n2ccnc2)cc1,test_scaffolds
CC(NC(N)=O)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CC1CN(Cc2nc(-c3ccco3)no2)CC(C)O1,test_scaffolds
CC(NC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1cccc(Cl)c1,test_scaffolds
O=C(Nc1cccc(Cn2cccn2)c1)c1cc(=O)[nH]c2ccccc12,test_scaffolds
CC(NC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1ccc(Cl)cc1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CN1CCN(C(=O)N(C)C)CC1,test_scaffolds
CC(C)c1ccc(NC(=O)CN2CCN(C(=O)N(C)C)CC2)cc1,test_scaffolds
Cc1ccccc1CNC(=O)c1cc2c([nH]c1=O)CCCC2=O,test_scaffolds
CN(C)C(=O)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1,test_scaffolds
CN(C)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1,test_scaffolds
Cc1csc2nc(CN3CCN(C(=O)N(C)C)CC3)cc(=O)n12,test_scaffolds
Cc1cccc(OCCNC(=O)c2cc3c([nH]c2=O)CCCC3=O)c1,test_scaffolds
CN(C)C(=O)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1,test_scaffolds
CN(C)C(=O)N1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1,test_scaffolds
Cc1ccc(-c2nnc(CN3CCN(C(=O)N(C)C)CC3)o2)cc1,test_scaffolds
CCc1ccccc1NC(=O)CN1CCN(C(=O)C(C)(C)C)CC1,test_scaffolds
Cc1cc(NCC(=O)NCc2cccs2)ccc1N1CCCC1=O,test_scaffolds
CN(C1CCCCC1)S(=O)(=O)NCc1nc2ccccc2s1,test_scaffolds
CN(C1CCCCC1)S(=O)(=O)NCCNC(=O)C1CC1,test_scaffolds
Cc1ccc2cccc(OS(=O)(=O)c3cc(C(N)=O)n(C)c3)c2n1,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1ccc(-n2ccnc2)cc1,test_scaffolds
O=C(Cc1ccccc1F)Nc1ccc(-n2ccnc2)cc1,test_scaffolds
O=C(Cc1cccc(C(F)(F)F)c1)Nc1ccc(-n2ccnc2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1ccc(-n2ccnc2)cc1,test_scaffolds
Cc1ncc(-c2ccc(NC(=O)C3CCC3)cc2)o1,test_scaffolds
Cn1ccc(NC(=O)c2cccc(OCc3cn4ccccc4n3)c2)n1,test_scaffolds
Cc1ccoc1C(=O)N1CCN(C(C#N)c2ccc(F)cc2)CC1,test_scaffolds
CCOc1ccc(CC(=O)NCC(C)N2CCOCC2)cc1,test_scaffolds
CC(CNC(=O)Cc1cccc(F)c1)N1CCOCC1,test_scaffolds
COc1ccccc1CC(=O)NCC(C)N1CCOCC1,test_scaffolds
COCc1c(C(=O)NCC(C)N2CCOCC2)oc2ccccc12,test_scaffolds
CCOCc1c(C(=O)NCC(C)N2CCOCC2)oc2ccccc12,test_scaffolds
COc1ncccc1CNC(=O)C(C)n1cncn1,test_scaffolds
CC(CNC(=O)c1ccc2c(c1)NC(=O)CCS2)N1CCOCC1,test_scaffolds
CCOc1ncccc1CNC(=O)C(C)n1cncn1,test_scaffolds
CC(CNC(=O)CCC(=O)c1cccs1)N1CCOCC1,test_scaffolds
CC(CNC(=O)Cc1cccc(C(F)(F)F)c1)N1CCOCC1,test_scaffolds
CC(Sc1ccc(Cl)cc1)C(=O)NCC(C)N1CCOCC1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCC(C)N1CCOCC1,test_scaffolds
CCOC(=O)CCCNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
C#Cc1cccc(NCC(=O)NCc2ccco2)c1,test_scaffolds
CCOC(=O)CCCNC(=O)c1cccc2ncccc12,test_scaffolds
COC(=O)C1(NS(=O)(=O)N(C)C2CCCCC2)CCCCC1,test_scaffolds
CN(C)C(=O)c1cccc(NCC(=O)NCc2ccco2)c1,test_scaffolds
c1cc2c(s1)CCN(Cc1nnnn1C1CC1)C2,test_scaffolds
CC(=O)Nc1ccc(F)c(NCC(=O)NCc2ccco2)c1,test_scaffolds
O=C(NCC(F)(F)F)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)NCC(F)(F)F,test_scaffolds
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCn1cccn1,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)c1c(F)cccc1F,test_scaffolds
COC(=O)C(CC(C)C)NC(=O)c1cc2c(s1)CCC2,test_scaffolds
COc1ccc(OC)c(CN2CCN(C(=O)c3cc(C)no3)CC2)c1,test_scaffolds
O=C(NCC1(c2ccccc2)CC1)c1cccnc1N1CCOCC1,test_scaffolds
CN(Cc1ccco1)C(=O)CSc1nnnn1C,test_scaffolds
O=C(NCc1ccccc1Cn1ccnc1)c1cc2cc(F)ccc2[nH]1,test_scaffolds
COc1ccc(-c2nnc(C(C)N3CCN(C(C)=O)CC3)o2)cc1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2ccccc2)no1,test_scaffolds
COc1cc(CNC(=O)CCn2cnc3ccccc32)ccn1,test_scaffolds
O=C(NCC1Cc2ccccc2O1)c1ccc2[nH]cnc2c1,test_scaffolds
Cn1ccnc1C(NC(=O)c1ccc(=O)n(C)n1)c1ccccc1F,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1c(F)cccc1Cl,test_scaffolds
COC(=O)c1occc1CN1CCN(C(=O)c2ccccc2F)CC1,test_scaffolds
Fc1ccccc1-c1n[nH]c(SCc2nnnn2C2CC2)n1,test_scaffolds
O=C(c1ccccc1F)N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
CC(=O)N1CCN(C(=O)C(C)Nc2ccc3[nH]c(=O)[nH]c3c2)CC1,test_scaffolds
C#Cc1cccc(NC(C)C(=O)Nc2sccc2C#N)c1,test_scaffolds
Cc1ccc(OCC(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
CSc1ccccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CCOc1ccccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
O=C(Nc1ccccc1OC(F)F)c1n[nH]c(=O)c2ccccc12,test_scaffolds
Cc1ccc(SCC(=O)NCC(C)(C)N2CCOCC2)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2cccc(NS(C)(=O)=O)c2)cc1,test_scaffolds
CN(CCCNC(=O)c1ccco1)c1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCC1,test_scaffolds
COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC3)cc2)cc1,test_scaffolds
Clc1ccc(-c2n[nH]c(SCc3nnnn3C3CC3)n2)cc1,test_scaffolds
Cc1ccc(-c2n[nH]c(SCc3nnnn3C3CC3)n2)cc1,test_scaffolds
Cc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c(Cl)c1,test_scaffolds
CN1CCN(C(=O)c2ccsc2)C(c2ccccc2)C1,test_scaffolds
COc1ccc(C(=O)N2CCN(C)CC2c2ccccc2)cn1,test_scaffolds
Cc1cc(C)c2c(C)c(C(=O)NCc3nnc4n3CCC4)sc2n1,test_scaffolds
CCCOc1ccccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
O=C(NCc1nnc2n1CCC2)c1cccnc1N1CCOCC1,test_scaffolds
COc1ccccc1-c1cc(C(=O)NCc2cn3ccccc3n2)no1,test_scaffolds
C#Cc1cccc(NC(=O)c2cc(-c3ccccc3F)on2)c1,test_scaffolds
O=C(Cn1cc(Br)ccc1=O)Nc1nncs1,test_scaffolds
O=C(Nc1nncs1)c1cc(-c2ccccc2F)on1,test_scaffolds
CCc1nnc(NC(=O)Cn2cc(Br)ccc2=O)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(-c3ccccc3OC)on2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(-c3cccc(Cl)c3)on2)s1,test_scaffolds
CC1CN(c2ccc(C(=O)NC(C3CC3)C3CC3)cn2)CC(C)O1,test_scaffolds
COCCn1nc(C(=O)NC2CCCc3ccccc32)ccc1=O,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
CCCCN(CC)C(=O)c1c(C)oc2nc[nH]c(=O)c12,test_scaffolds
CC(C(=O)Nc1nc(C2CC2)cs1)n1cncn1,test_scaffolds
Cc1ccsc1CNC(=O)C1CCCN(c2cnccn2)C1,test_scaffolds
O=C(Nc1nc[nH]n1)C1CCCN(c2cnccn2)C1,test_scaffolds
Cc1ccc(C(=O)NC(C)c2ccc(C(F)(F)F)cc2)n1C,test_scaffolds
Cc1ccc(C(=O)NCCOc2ccc(F)cc2)n1C,test_scaffolds
Cc1noc(C)c1CC(=O)NCCOc1ccc(F)cc1,test_scaffolds
O=C(NCCOc1ccc(F)cc1)c1ccc(-n2cnnn2)cc1,test_scaffolds
COC(=O)c1ccc(C(=O)N(C)CC23CC4CC(CC(C4)C2)C3)nc1,test_scaffolds
Cc1noc(C)c1CC(=O)N(C)CC12CC3CC(CC(C3)C1)C2,test_scaffolds
N#Cc1ccccc1CN1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CN(C)c1nc(N)nc(CN2CCN(C(=O)c3ccco3)CC2)n1,test_scaffolds
CC1CC1c1ccc(CN(Cc2nc(=O)c3ccccc3[nH]2)C2CC2)o1,test_scaffolds
Cc1ccc(C(=O)NCc2cc(F)cc(F)c2)n1C,test_scaffolds
Cc1cccc2c(=O)n(CC(=O)NCc3cc(F)cc(F)c3)cnc12,test_scaffolds
Cc1cc(C)n2ncc(C(=O)NCCCn3cccn3)c2n1,test_scaffolds
O=C(NCCCn1cccn1)c1occc1-c1ccccc1,test_scaffolds
O=C1CC(C(=O)NCCCn2cccn2)c2ccc(F)cc2N1,test_scaffolds
Cc1nc(-c2c[nH]c(C(=O)NCCCn3cccn3)c2)cs1,test_scaffolds
Cc1nc2nc(N)nn2c(C)c1CC(=O)NCCCn1cccn1,test_scaffolds
COc1ccc(C(=O)NCCCn2cccn2)c2ccccc12,test_scaffolds
O=C(NCCCn1cccn1)c1ccc(-c2ccc(F)cc2)o1,test_scaffolds
O=C(Cc1cn2ccsc2n1)NCCCn1cccn1,test_scaffolds
O=C(NCCCn1cccn1)c1cccc2ccccc12,test_scaffolds
O=C(NCCCn1cccn1)c1cc(=O)c2ccccc2o1,test_scaffolds
O=C(Cc1ccc2ccccc2c1)NCCCn1cccn1,test_scaffolds
O=C(CC1CCCCC1)Nc1ccc(NC(=O)C2CCCO2)cc1,test_scaffolds
CCOCc1ccccc1CNC(=O)c1cc(Cl)c[nH]1,test_scaffolds
CCOCc1ccccc1CNC(=O)Cc1c[nH]c2ccccc12,test_scaffolds
Cc1cccc(C)c1NC(=O)CN1CCOC(C)(C)C1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CN1CCOC(C)(C)C1,test_scaffolds
CC1(C)CN(CC(=O)Nc2ccc(Br)cc2)CCO1,test_scaffolds
CC1(C)CN(CC(=O)Nc2cccc(C#N)c2)CCO1,test_scaffolds
COc1ccc(NC(=O)CN2CCOC(C)(C)C2)cc1,test_scaffolds
CC1(C)CN(CC(=O)Nc2ccc(F)c(F)c2)CCO1,test_scaffolds
Cc1ccccc1NC(=O)CN1CCOC(C)(C)C1,test_scaffolds
Cc1cc(C)c(NC(=O)CN2CCOC(C)(C)C2)c(C)c1,test_scaffolds
CC1(C)CN(CC(=O)Nc2ccc(Cl)cc2)CCO1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CN1CCOC(C)(C)C1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)CN2CCOC(C)(C)C2)cc1,test_scaffolds
COc1ccccc1NC(=O)CN1CCOC(C)(C)C1,test_scaffolds
Cc1ccc(NC(=O)CN2CCOC(C)(C)C2)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)CN2CCOC(C)(C)C2)c1,test_scaffolds
CSc1cccc(NC(=O)CN2CCOC(C)(C)C2)c1,test_scaffolds
COc1cc(NC(=O)CN2CCOC(C)(C)C2)cc(OC)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CN2CCOC(C)(C)C2)cc1,test_scaffolds
CC1(C)CN(CC(=O)Nc2cc(F)ccc2F)CCO1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CN1CCOC(C)(C)C1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CN2CCOC(C)(C)C2)c1,test_scaffolds
CC1(C)CN(CC(=O)Nc2cccc(F)c2)CCO1,test_scaffolds
CC(C(=O)Nc1cccc(Cl)c1Cl)N1CCOC(C)(C)C1,test_scaffolds
CC(C(=O)Nc1cccc(Cl)c1)N1CCOC(C)(C)C1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)CN1CCOC(C)(C)C1,test_scaffolds
CCc1cccc(C)c1NC(=O)CN1CCOC(C)(C)C1,test_scaffolds
COc1ccccc1NC(=O)C(C)N1CCOC(C)(C)C1,test_scaffolds
CC(C(=O)Nc1ccc(Br)cc1)N1CCOC(C)(C)C1,test_scaffolds
CCOc1ccc(NC(=O)CN2CCOC(C)(C)C2)cc1OCC,test_scaffolds
CC(C(=O)Nc1ccc(C(N)=O)cc1)N1CCOC(C)(C)C1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)CN2CCOC(C)(C)C2)cc1,test_scaffolds
COc1ccc(-c2noc(CN3CCOC(C)(C)C3)n2)cc1OC,test_scaffolds
CC1(C)CN(Cc2nc(-c3cccc(Cl)c3)no2)CCO1,test_scaffolds
CC1(C)CN(Cc2nc3c(oc4ccccc43)c(=O)[nH]2)CCO1,test_scaffolds
CCc1ccccc1NC(=O)CNC(=O)CN1CCOC(C)(C)C1,test_scaffolds
CC(C(=O)Nc1cccc(C(F)(F)F)c1)N1CCOC(C)(C)C1,test_scaffolds
CC(C(=O)c1c[nH]c2ccccc12)N1CCOC(C)(C)C1,test_scaffolds
COc1ccc(NC(=O)C(C)N2CCOC(C)(C)C2)cc1OC,test_scaffolds
CC(C(=O)Nc1cc(F)ccc1F)N1CCOC(C)(C)C1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)C(C)N1CCOC(C)(C)C1,test_scaffolds
CC(C(=O)Nc1cccc(F)c1)N1CCOC(C)(C)C1,test_scaffolds
CC1(C)CN(CC(=O)c2c[nH]c3ccccc23)CCO1,test_scaffolds
CC(C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCOC(C)(C)C1,test_scaffolds
CC(=O)c1ccccc1NC(=O)C(C)N1CCOC(C)(C)C1,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)C(C)N1CCOC(C)(C)C1,test_scaffolds
CC1(C)CN(CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)CCO1,test_scaffolds
COc1cc(OC)c(NC(=O)CN2CCOC(C)(C)C2)cc1Cl,test_scaffolds
CCC(C(=O)Nc1ccc(OC)cc1)N1CCOC(C)(C)C1,test_scaffolds
Cc1cc(N(CCC#N)C(=O)CN2CCOC(C)(C)C2)ccc1Cl,test_scaffolds
CC1(C)CN(Cc2nc3ccccc3c(=O)n2CC#N)CCO1,test_scaffolds
CC1(C)CN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CCO1,test_scaffolds
CC(C)CNC(=O)c1ccccc1NC(=O)CN1CCOC(C)(C)C1,test_scaffolds
CC(C(=O)Nc1ccccc1Br)N1CCOC(C)(C)C1,test_scaffolds
Cc1cccc(NC(=O)C(C)N2CCOC(C)(C)C2)c1C,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)CN2CCOC(C)(C)C2)c1,test_scaffolds
COc1ccc(NC(=O)C(C)N2CCOC(C)(C)C2)c(OC)c1,test_scaffolds
CNC(=O)c1cccc(NC(=O)C(C)N2CCOC(C)(C)C2)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)C(C)N2CCOC(C)(C)C2)c1,test_scaffolds
Cc1cc(C)cc(N(CCC#N)C(=O)C(C)N2CCOC(C)(C)C2)c1,test_scaffolds
COc1ccccc1N(CCC#N)C(=O)C(C)N1CCOC(C)(C)C1,test_scaffolds
CC(C(=O)N(CCC#N)c1ccc(F)cc1)N1CCOC(C)(C)C1,test_scaffolds
CC(C(=O)Nc1ccccc1S(C)(=O)=O)N1CCOC(C)(C)C1,test_scaffolds
CC1(C)CN(CCn2nc3ccccn3c2=O)CCO1,test_scaffolds
CC(C)NC(=O)c1ccccc1NC(=O)CN1CCOC(C)(C)C1,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CCN(Cc2nc(C3CC3)no2)CC1,test_scaffolds
Brc1ccc(N2CCN(Cc3cscn3)CC2)nc1,test_scaffolds
COC(=O)c1ccc(CN(C)C(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
COC(=O)c1ccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)cc1,test_scaffolds
COC(=O)c1ccc(CN(C)C(=O)C(C)NC(=O)c2ccco2)cc1,test_scaffolds
COC(=O)c1ccc(CN(C)C(=O)Cc2ccccc2OC)cc1,test_scaffolds
O=C(Cc1noc2ccccc12)NCc1ccc(Cn2ccnc2)cc1,test_scaffolds
O=C(CSc1ccncc1)NCc1ccc(Cn2ccnc2)cc1,test_scaffolds
O=C(CCC1CCCC1)NCc1ccc(Cn2ccnc2)cc1,test_scaffolds
O=C(c1cnccn1)N(Cc1ccccc1)Cc1ccco1,test_scaffolds
O=C(Nc1cccc(NC(=O)C2CC2)c1)c1cc2c(s1)CCC2,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)c1ccccc1-c1ccccc1,test_scaffolds
CC(C)c1cc(C(=O)NCCCNS(C)(=O)=O)c2ccccc2n1,test_scaffolds
Cc1cccc(C(=O)N2CCCN(C(=O)C3(C#N)CCCC3)CC2)c1,test_scaffolds
N#CC1(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)CCCC1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)Nc3ccc(F)cc3)CC2)n1C,test_scaffolds
CC1CCN(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)CC1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N2CCn3cccc3C2C)c1C,test_scaffolds
CC1c2cccn2CCN1C(=O)c1cc(Br)c[nH]1,test_scaffolds
Cc1ccc(S(=O)(=O)CCC(=O)N2CCn3cccc3C2C)cc1,test_scaffolds
CCN(Cc1nc(=O)c2ccccc2[nH]1)Cc1ccco1,test_scaffolds
CCc1ccc(NCC(=O)NCc2ccco2)cc1,test_scaffolds
CC(=O)Nc1cccc(C(C)NC(=O)C2CC2C)c1,test_scaffolds
CC(=O)Nc1cccc(C(C)NC(=O)Cc2ccccc2)c1,test_scaffolds
COC(=O)c1cc(CNc2ccc(F)c(Cl)c2)oc1C,test_scaffolds
COC(=O)c1cc(CNc2ccc(Cl)cc2F)oc1C,test_scaffolds
COC(=O)c1cc(CNc2ccc(F)cc2Cl)oc1C,test_scaffolds
CCOC(=O)C1=C(CNc2cccc3c2CCCC3)NC(=O)NC1,test_scaffolds
Cc1cc(C)cc(NCC(=O)NCc2ccco2)c1,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)N(Cc3cccs3)C3CC3)cc21,test_scaffolds
O=C1COc2cc(C(=O)N(Cc3cccs3)C3CC3)ccc2N1,test_scaffolds
COc1ncccc1CNC(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
COc1ncccc1CNC(=O)CN1CCCCCC1=O,test_scaffolds
CCOc1ncccc1CNC(=O)c1cnc2c(c1)c(C)nn2C,test_scaffolds
CCOc1ncccc1CNC(=O)CCc1c(C)nn(C)c1C,test_scaffolds
CCOc1ncccc1CNC(=O)CN1CCCCCC1=O,test_scaffolds
CCOc1ncccc1CNC(=O)c1ccc(C)o1,test_scaffolds
CC(c1ccc(Cl)cc1)N(C)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
C#CCNS(=O)(=O)c1ccc(F)c2ncccc12,test_scaffolds
CNC(=O)CN(C)S(=O)(=O)c1ccc(F)c2ncccc12,test_scaffolds
COc1ccc(S(=O)(=O)NC2CCOc3ccccc32)cc1F,test_scaffolds
COc1ccc(S(=O)(=O)NC2CCOc3ccccc32)cc1C,test_scaffolds
NC(=O)C1CCCCN1S(=O)(=O)c1ccc(F)c2ncccc12,test_scaffolds
COc1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)cc1F,test_scaffolds
O=S(=O)(NCCNc1cnccn1)c1ccccc1,test_scaffolds
O=S(=O)(NCCNc1cnccn1)c1ccc(Cl)cc1,test_scaffolds
O=S(=O)(NCCNc1cnccn1)c1ccccc1Cl,test_scaffolds
O=S(=O)(NCCNc1cnccn1)c1ccccc1F,test_scaffolds
O=S(=O)(NCCNc1cnccn1)N1CCCCCC1,test_scaffolds
CNC(=O)c1cc(S(=O)(=O)N(C)C2CC2)cn1C,test_scaffolds
Cc1cc(CN(C)S(=O)(=O)N2CCCCCC2)no1,test_scaffolds
CNC(=O)C(C)Sc1nnnn1C1CCCC1,test_scaffolds
Cn1c(=O)c2c(ncn2CCSc2nnnn2C2CC2)n(C)c1=O,test_scaffolds
Cc1cc(C)c(C(=O)CSc2nnnn2CC2CCCO2)c(C)c1,test_scaffolds
O=C(CSc1nnnn1CC1CCCO1)c1cc(F)ccc1F,test_scaffolds
CC(NC(=O)CSc1nnnn1CC1CCCO1)c1ccco1,test_scaffolds
O=c1ccc2cc(S(=O)(=O)NCC3CCC3)ccc2o1,test_scaffolds
CCC1CCCN(S(=O)(=O)c2c(C)noc2C)C1,test_scaffolds
N#Cc1cccc(C(=O)N2CCCC2c2ccc(Cl)cc2)c1,test_scaffolds
Cc1cnc(C(=O)N2CCCC2c2ccc(Cl)cc2)cn1,test_scaffolds
COc1ccc(S(=O)(=O)N(CC2CC2)C(C)C)cc1C(N)=O,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1ccccc1C#N,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1ccc(C#N)cc1,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1cccc(C#N)c1,test_scaffolds
CNS(=O)(=O)c1ccc(S(=O)(=O)N(C)C(C)C2CC2)cc1,test_scaffolds
CC1(C)CN(S(=O)(=O)c2ccc3c(c2)CCCC3)CCO1,test_scaffolds
O=S(=O)(c1ccccc1)N1CCCN(Cc2cccs2)CC1,test_scaffolds
Cc1ncc2c(n1)CCC(NC(=O)c1cc(Cl)c3c(c1)OCO3)C2,test_scaffolds
Cc1ncc2c(n1)CCC(NC(=O)c1ccc3c(c1)OCO3)C2,test_scaffolds
Cc1nn(C)c2sc(C(=O)N(C)C(C)C(C)(C)C)cc12,test_scaffolds
O=S(=O)(NCCc1cccc2ccccc12)N1CCCCC1,test_scaffolds
O=S(=O)(NCc1cccnc1OC1CCCC1)N1CCCCC1,test_scaffolds
O=C1CCCN1Cc1cccc(CNS(=O)(=O)c2ccccc2)c1,test_scaffolds
CCN(CC(=O)NC)S(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
O=C(Nc1cccc(NC(=O)C2CCC2)c1)c1ccc2c(c1)OCO2,test_scaffolds
CS(=O)(=O)NCCc1cccc2cccnc12,test_scaffolds
O=S(=O)(Cc1ccccc1)NCCc1cccc2cccnc12,test_scaffolds
Cc1ccc(C(=O)NCc2cccc(S(=O)(=O)NC(C)C)c2)n1C,test_scaffolds
Cc1csc(N2CCN(S(=O)(=O)c3ccccc3)CC2)n1,test_scaffolds
Cc1csc(N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1,test_scaffolds
Cc1csc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1,test_scaffolds
Cc1csc(N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)n1,test_scaffolds
Cc1csc(N2CCN(S(=O)(=O)c3ccccc3F)CC2)n1,test_scaffolds
C=CCNc1nc(-c2ccc(CCNC(C)=O)c(F)c2)cs1,test_scaffolds
C=CCNc1nc(-c2ccc3c(c2)CCCC(=O)N3)cs1,test_scaffolds
COCCNc1nc(-c2ccc3c(c2)CCCC(=O)N3)cs1,test_scaffolds
CN=c1scc(-c2ccc3c(c2)CCCC(=O)N3)n1C,test_scaffolds
CNc1nc(-c2ccc(CCNC(C)=O)c(F)c2)cs1,test_scaffolds
CNc1nc(-c2ccc3c(c2)CCCC(=O)N3)cs1,test_scaffolds
CN(C)c1nc(-c2ccc3c(c2)CCCC(=O)N3)cs1,test_scaffolds
O=C1CCCc2cc(-c3csc(N4CCCC4)n3)ccc2N1,test_scaffolds
O=C1CCCN1CCc1nc(-c2c[nH]c3ccccc23)cs1,test_scaffolds
Cc1[nH]c2ccccc2c1-c1csc(CCN2CCCC2=O)n1,test_scaffolds
CCc1cccc2c(-c3csc(CCN4CCCC4=O)n3)c[nH]c12,test_scaffolds
O=C1OCCN1Cc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
Cc1ccc(-c2csc(CN3CCOC3=O)n2)c(C)c1,test_scaffolds
COc1ccccc1-c1csc(CN2CCOC2=O)n1,test_scaffolds
COc1ccc(-c2csc(CN3CCOC3=O)n2)cc1,test_scaffolds
O=C1OCCN1Cc1nc(-c2ccc(F)cc2F)cs1,test_scaffolds
NC(=O)c1cc(-c2csc(CN3CCOC3=O)n2)ccc1O,test_scaffolds
CCc1nc(-c2ccc(CCNC(C)=O)c(F)c2)cs1,test_scaffolds
CCc1nc(-c2ccc3c(c2)CCCC(=O)N3)cs1,test_scaffolds
CCc1nc(-c2ccc(CCNS(C)(=O)=O)cc2)cs1,test_scaffolds
CCC(=O)Nc1ccc(-c2csc(CC)n2)cc1,test_scaffolds
CCc1nc(-c2ccc(NC(=O)C(C)C)cc2)c(C)s1,test_scaffolds
CCc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1,test_scaffolds
CCc1nc(-c2ccc(NS(C)(=O)=O)cc2)c(C)s1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)Cn2nc3ccccn3c2=O)cc1,test_scaffolds
O=C(NC1CCCCC1)c1ccc(N2CCOCC2)nc1,test_scaffolds
Cn1nnnc1SCC(=O)N1CCN(Cc2cccs2)CC1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)Cc2cccc(F)c2)cc1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
Cc1ccc(C(=O)NC(C)c2cccc(Br)c2)n1C,test_scaffolds
Cc1nc2c(cc1C(=O)NCCOc1ccccc1)c(C)nn2C,test_scaffolds
CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1cc2ccccc2[nH]1,test_scaffolds
O=C(Nc1cccc(CN2CCCC2=O)c1)c1cccnc1,test_scaffolds
O=C(NCCOc1ccc(F)cc1)c1cc(C2CC2)on1,test_scaffolds
Cc1cc(C)nc(SCC(=O)NCCOc2ccc(F)cc2)n1,test_scaffolds
Cc1nc(C)c(C(=O)N(C)CC23CC4CC(CC(C4)C2)C3)s1,test_scaffolds
CN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1cc(F)cc(F)c1,test_scaffolds
NC(=O)C1CCN(C(=O)COc2ccc(F)c(Cl)c2)CC1,test_scaffolds
CCC(NC1CCSc2c(F)cccc21)C(=O)Nc1cc(C)on1,test_scaffolds
CCOCc1ccccc1CNC(=O)c1cnc2c(c1)c(C)nn2C,test_scaffolds
CCOCc1ccccc1CNC(=O)c1cc(-c2ccccc2)on1,test_scaffolds
CCOCc1ccccc1CNC(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(SC2CCCC2)cc1,test_scaffolds
NC(=O)C(NCc1cccnc1OC1CCCC1)c1ccccc1,test_scaffolds
O=C(NCc1ccc(N2CCCC2=O)cc1)c1cc(C2CC2)[nH]n1,test_scaffolds
c1cc(Oc2ccc3nnnn3n2)cc(-c2nnco2)c1,test_scaffolds
COC(=O)c1ccc(CN(C)c2nccc(OC)n2)cc1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)NCc1cccnc1,test_scaffolds
CN(Cc1ccc(C#N)cc1)c1nccc(C(F)(F)F)n1,test_scaffolds
Cn1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1=O,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)Nn1cnc2ccccc21,test_scaffolds
COCCN(CC(C)C)S(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
O=C(CCc1ccccc1)Nc1cccc(CN2CCCC2=O)c1,test_scaffolds
Cc1cc(C)n(-c2ccc(CSc3nnnn3C)cc2)n1,test_scaffolds
N#CCCC(C#N)CN1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
O=C(NC(CN1CCOCC1)c1ccccc1)c1cc2ccccc2[nH]1,test_scaffolds
CCN1C(=O)c2ccccc2NC1c1cccs1,test_scaffolds
CCN1C(=O)c2ccccc2NC1c1sccc1C,test_scaffolds
CCN1C(=O)c2ccccc2NC1c1ccc(C)s1,test_scaffolds
CC(=O)NCCNC(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
CC(=O)NCCNC(=O)c1ccc(CSc2ccccc2)o1,test_scaffolds
COc1ccc(N2CC(C(=O)NCc3ccc(C)n3C)CC2=O)cc1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)NCC(C)C,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3ccc(C)c(F)c3)CC2=O)cc1,test_scaffolds
O=C(NCCc1ccccc1F)c1cnn(-c2ccccc2)c1C1CC1,test_scaffolds
CN(Cc1ccc2ccccc2c1)C(=O)c1ccn(C)c(=O)c1,test_scaffolds
CS(=O)(=O)N1CCCC1C(=O)NCc1nnc2ccccn12,test_scaffolds
CCOC(=O)N1CCCC(C(=O)Nc2cc(C)ccn2)C1,test_scaffolds
CCOC(=O)N1CCCC(C(=O)Nc2ncccc2C)C1,test_scaffolds
CCOC(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
CN(C)c1ccc(NC(=O)CNC(=O)C2CCCC2)cn1,test_scaffolds
O=C(Nc1nncs1)c1csc(Cc2ccccc2)n1,test_scaffolds
CCc1nnc(NC(=O)c2csc(Cc3ccccc3)n2)s1,test_scaffolds
Cc1nnc(NC(=O)c2csc(Cc3ccccc3)n2)s1,test_scaffolds
Cc1nc2cc(NC(=O)c3ccc(-n4ccnc4)cc3)ccc2o1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2nc(-c3ccco3)sc2C)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)C2CCCN2S(C)(=O)=O)c(=O)[nH]1,test_scaffolds
O=C(CCNC(=O)c1ccoc1)Nc1nnc(C2CC2)s1,test_scaffolds
CC(OCc1ccccc1)C(=O)Nc1nnc(C2CC2)s1,test_scaffolds
CCCn1c(O)nnc1SCc1ccc(-n2nc(C)cc2C)cc1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)Nc2ccnn2C(C)C)o1,test_scaffolds
COc1cccc(-n2nnc(C(=O)Nc3nnc(C)s3)c2C)c1,test_scaffolds
CS(=O)(=O)N1CCCC1C(=O)NCCc1cn2ccccc2n1,test_scaffolds
Cn1c(=O)ccn(CC(=O)Nc2nnc(C3CCCCC3)s2)c1=O,test_scaffolds
CCn1nc(C(=O)Nc2ccccc2N(C)C)c2ccccc2c1=O,test_scaffolds
COc1cccc2c1N(C(=O)c1ccc(S(C)(=O)=O)cc1)CCC2,test_scaffolds
COc1cccc2c1N(C(=O)c1ccc(C#N)cc1)CCC2,test_scaffolds
CCOc1ccc(-c2noc(CCC(=O)N3CCNC(=O)C3)n2)cc1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCOc2ccccc21,test_scaffolds
O=C(NCC(=O)N1CCCC1c1ccncc1)c1ccoc1,test_scaffolds
CC(=O)Nc1nc(C(=O)N2CCCC2c2ccncc2)cs1,test_scaffolds
CC(C)(C)c1csc(NC(=O)Cc2ccc(-n3cnnn3)cc2)n1,test_scaffolds
Cn1cnnc1C1CCN(C(=O)c2occc2-c2ccccc2)CC1,test_scaffolds
Cc1sc2nc(CN3CCOCC3)nc(Nc3cn[nH]c3)c2c1C,test_scaffolds
COc1ccc(OC)c2c1CN(Cc1ccc(C(N)=O)cc1)CC2O,test_scaffolds
COc1ccc(OC)c2c1CN(Cc1cc(C#N)ccc1F)CC2O,test_scaffolds
CCCn1c(N)c(C(=O)CN2CCOc3ccccc32)c(=O)[nH]c1=O,test_scaffolds
O=C(CN1CCOc2ccccc21)NCCOc1ccccc1,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)CN2CCOc3ccccc32)CC1,test_scaffolds
N#Cc1ccc(F)c(CN2CCOc3ccccc32)c1,test_scaffolds
CC(C)c1nnc(NC(=O)c2csc(Cc3ccccc3)n2)s1,test_scaffolds
CC(C(=O)NCc1cccnc1-n1ccnc1)n1cnc2ccccc21,test_scaffolds
O=C(NCCC1CCCO1)c1ccc(S(=O)(=O)NC2CC2)o1,test_scaffolds
CCC1CN(C(=O)c2ccc(S(=O)(=O)NC)o2)CCO1,test_scaffolds
O=C(Nc1ccccc1O)c1cnn(-c2ccccc2)c1C1CC1,test_scaffolds
CC(C)C(Sc1nnc(NC2CC2)s1)C(=O)NC(C)(C)C,test_scaffolds
CC(C(=O)NC(c1ccccc1)C1CC1)n1cnc2ccccc21,test_scaffolds
Cc1nnc(NC(=O)c2cccc(C(N)=O)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(OCC(N)=O)c2)s1,test_scaffolds
COc1ccc(-c2nc(NC(=O)C(C)NC(C)=O)sc2C)cc1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)c3ccc4[nH]cnc4c3)cc12,test_scaffolds
Cc1ccc(C(=O)CCC(=O)Nc2ccc(-n3ccnc3)cc2)cc1,test_scaffolds
CC(=O)NC(C)C(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CCC(C(=O)Nc1ccc(-n2ccnc2)cc1)c1ccccc1,test_scaffolds
NC(=O)COc1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
O=C(Nc1nncs1)c1ccc(CSc2ccccc2)o1,test_scaffolds
C=CCOc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
CSc1ccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)cc1,test_scaffolds
O=C(Cn1ncc2ccccc2c1=O)N1CCCC1c1ccncc1,test_scaffolds
Cc1csc(NC(=O)C2CCN(C(=O)c3ccsc3)CC2)n1,test_scaffolds
CC1CN(C(=O)c2cnn(-c3ccccc3)c2C2CC2)CCO1,test_scaffolds
N#Cc1cccc(NC(=O)Cc2csc(NC(=O)C3CC3)n2)c1,test_scaffolds
Cc1ccc(OCCNc2ncccc2C#N)cc1,test_scaffolds
Cc1ccc(OCCNc2ccc3nnnn3n2)cc1,test_scaffolds
Cc1ccc(OCCNc2ccc(C#N)cn2)cc1,test_scaffolds
O=C(Cc1cn2ccsc2n1)Nc1ccc2c(c1)OCCCO2,test_scaffolds
O=C(c1ccco1)N1CCCC(c2nnc3n2CCCCC3)C1,test_scaffolds
CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,test_scaffolds
CCN(Cc1ccccc1)C(=O)C(C)Sc1nc(C2CC2)n[nH]1,test_scaffolds
O=C(CNCc1ccc(-n2cccn2)cc1)NCc1ccco1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NCCCn2cccn2)o1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)Nc2cc(C)nn2C)o1,test_scaffolds
CC(C)c1nnc(NC(=O)c2cccc(OCC(N)=O)c2)s1,test_scaffolds
CN(Cc1nc2ccccc2[nH]1)C(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CCNS(=O)(=O)c1ccc(C(=O)NCc2ccnn2C)cc1,test_scaffolds
CCOc1ccc(CC(=O)NCc2ccnn2C)cc1,test_scaffolds
COc1ccccc1CC(=O)NCc1ccnn1C,test_scaffolds
CCOc1ccc(C(=O)NCc2ccnn2C)cc1OC,test_scaffolds
COc1cc(CC(=O)NCc2ccnn2C)cc(OC)c1OC,test_scaffolds
CCOc1ccc(C(=O)NCc2ccnn2C)cc1,test_scaffolds
CCCCc1ccc(C(=O)N2CCC(c3nncn3C)CC2)cc1,test_scaffolds
Cn1cnnc1C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
c1ccc(-n2cc(CNCCc3ccc(-n4cccn4)cc3)cn2)cc1,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2nc3ccccc3[nH]2)cc1OC,test_scaffolds
Cc1oc(-c2ccccc2)nc1C(=O)N1CCn2c1nc1ccccc12,test_scaffolds
O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1cn[nH]c1,test_scaffolds
O=C(Nc1cn[nH]c1)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
O=C(Cn1c(COc2ccccc2)nc2ccccc21)Nc1cn[nH]c1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccccc1N(C)C,test_scaffolds
CN(C)c1ccccc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
CCCCn1c(SCc2cn3cccc(C)c3n2)n[nH]c1=O,test_scaffolds
COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2,test_scaffolds
COC(=O)c1cc2c(Br)cncc2[nH]1,test_scaffolds
CC(C)(C)OC(=O)N1CCc2nc(-c3ccccn3)ncc2C1,test_scaffolds
Cc1ccccc1CC(=O)Nc1ccc2c(c1)OCCCO2,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NCc1ccc(Cl)cc1Cl,test_scaffolds
Cc1cc(NC(=O)CCCNC(=O)C2CC2)ccc1Br,test_scaffolds
Cc1cc(NC(=O)C2COCCO2)ccc1Br,test_scaffolds
CN(CC(=O)N1CCc2sccc2C1)c1cnccn1,test_scaffolds
O=C(c1ccccc1)C1CCN(C(=O)c2cc(-c3ccco3)[nH]n2)CC1,test_scaffolds
O=C(N=c1[nH]nc2ccccn12)c1cc(-c2ccccc2F)on1,test_scaffolds
Cc1c(C(=O)Nc2nnc3ccccn23)cnn1-c1ccccc1F,test_scaffolds
Cc1c(C(=O)Nc2nc3c(s2)CCC3)cnn1-c1ccc(F)cc1,test_scaffolds
O=C(Nc1nnc2ccccn12)c1cccc(-n2cccc2)c1,test_scaffolds
O=C(N=c1[nH]nc2ccccn12)c1ccc2[nH]cnc2c1,test_scaffolds
COC(=O)CNC(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
COC(=O)CNC(=O)c1occc1-c1ccccc1,test_scaffolds
Cn1ncc(C(=O)N2CCN(Cc3ccccc3)CC2)c1-n1cccc1,test_scaffolds
Cc1cc(C(=O)NCC(c2ccccc2)N2CCOCC2)on1,test_scaffolds
C#Cc1cccc(NC(=O)CCCNC(=O)C2CC2)c1,test_scaffolds
Cc1csc(N2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)n1,test_scaffolds
Nc1nccnc1C(=O)NCC(c1ccccc1)N1CCOCC1,test_scaffolds
Cc1csc(N2CCN(C(=O)Cc3csc(C)n3)CC2)n1,test_scaffolds
CC(C)C(Sc1ncnc2ccsc12)C(=O)N1CCOCC1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2C)o1,test_scaffolds
CCOC(=O)Cc1csc(NC(=O)c2cccc3cn[nH]c23)n1,test_scaffolds
CC(CC(=O)N=c1[nH]nc2ccccn12)NC(=O)c1ccccc1,test_scaffolds
O=C(CCCc1c[nH]c2ccccc12)Nc1nnc2ccccn12,test_scaffolds
O=C(CSc1ccccc1Cl)N=c1[nH]nc2ccccn12,test_scaffolds
CC1COCCN1C(=O)CCc1nc(-c2ccccn2)no1,test_scaffolds
COc1c(C)cc(Cn2nnc(-c3ccc(F)cc3)c2N)nc1C,test_scaffolds
c1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1,test_scaffolds
Nc1cccc(-c2nc3cc(-n4cnnc4)ccc3o2)c1,test_scaffolds
Cc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1N,test_scaffolds
Cc1c(N)cccc1-c1nc2cc(-n3cnnc3)ccc2o1,test_scaffolds
Nc1cc(-c2nc3cc(-n4cnnc4)ccc3o2)ccc1Cl,test_scaffolds
Nc1ccc(Cl)c(-c2nc3cc(-n4cnnc4)ccc3o2)c1,test_scaffolds
Nc1cc(-c2nc3cc(-n4cnnc4)ccc3o2)c(Cl)cc1Cl,test_scaffolds
COc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1N,test_scaffolds
COc1c(N)cc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1Cl,test_scaffolds
Nc1ccc(O)c(-c2nc3cc(-n4cnnc4)ccc3o2)c1,test_scaffolds
Cc1cc(N)cc(-c2nc3cc(-n4cnnc4)ccc3o2)c1O,test_scaffolds
Nc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1,test_scaffolds
Cc1cc(-c2nc3cc(-n4cnnc4)ccc3o2)ccc1N,test_scaffolds
Nc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)c(O)c1,test_scaffolds
Nc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)c(Cl)c1,test_scaffolds
Nc1c(Cl)cc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1Cl,test_scaffolds
O=C(NCC(=O)N1CCc2ccccc21)c1ccoc1,test_scaffolds
CCCOc1ccccc1NC(=O)C1COCCO1,test_scaffolds
COc1ccc(C(=O)N2CCCC2C(=O)NCC2CC2)c(OC)c1,test_scaffolds
O=C(CNC(=O)c1ccoc1)Nc1cccc2c1CCCC2,test_scaffolds
CCC(C)NC(=O)C(Sc1nnnn1C1CCCC1)C(C)C,test_scaffolds
CC(C)C(Sc1nnnn1C1CCCC1)C(=O)NC(C)(C)C,test_scaffolds
CC(NC(=O)C(Sc1nnnn1C(C)C)C(C)C)c1ccccc1,test_scaffolds
CC(C)C(Sc1nnnn1C(C)C)C(=O)NCc1ccco1,test_scaffolds
Cc1nc(CSc2nnc(N3CCOCC3)n2C2CC2)cs1,test_scaffolds
Cc1ccc(C)c(CC(=O)NCCN2CCOCC2)c1,test_scaffolds
COC(=O)c1ccc(C(=O)OCCn2c(=O)oc3ccccc32)s1,test_scaffolds
COc1ccccc1CN(C)C(=O)Cc1ccccc1,test_scaffolds
O=C(NCCCC(=O)N1CCCC1Cc1ccccc1)c1ccco1,test_scaffolds
O=C(CCC(=O)c1ccccc1)Nc1nc2c(s1)CCCC2,test_scaffolds
Cc1nc(CCNC(=O)c2ccn(C)c(=O)c2)cs1,test_scaffolds
CN(C)C(=O)CCc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CN(C)C(=O)CCc1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
Cc1cc(S(=O)(=O)n2nnc3ccccc32)ccc1F,test_scaffolds
CCOc1cc(Cl)ccc1S(=O)(=O)n1nnc2ccccc21,test_scaffolds
CC(C)C(=O)N1CCC(C(=O)Nc2nc3c(s2)CCCC3)CC1,test_scaffolds
COc1ccc(OC)c(CCC(=O)Nc2ncccn2)c1,test_scaffolds
O=C(CCc1ccc(OC(F)F)cc1)Nc1ncccn1,test_scaffolds
NC(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2C2CC2)cc1,test_scaffolds
CNC(=O)C(C)OC(=O)c1sccc1-n1cccc1,test_scaffolds
COc1ccc(CCN(C)C(=O)c2nccnc2N)cc1OC,test_scaffolds
Cc1csc(=O)n1CCC(=O)Nc1cnc2ccccc2c1,test_scaffolds
Cc1ncc2c(n1)CCC(NC(=O)CCC1CCCCC1)C2,test_scaffolds
O=C(C1Cc2cc(Cl)ccc2O1)N1CCn2c1nc1ccccc12,test_scaffolds
Cc1[nH]c(C(=O)N2CCn3cccc3C2C)c(C)c1C(=O)OC(C)C,test_scaffolds
CC(=O)NC(C)C(=O)Nc1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
O=C(Nc1ccc(NC(=O)c2cccc3cn[nH]c23)cc1)NC1CC1,test_scaffolds
Cc1cccc(NC(=O)c2cccc3cn[nH]c23)n1,test_scaffolds
Cc1cccc(NC(=O)c2ccccc2SCc2cscn2)n1,test_scaffolds
Cc1csc(=O)n1CCC(=O)NC(C1CC1)C1CC1,test_scaffolds
O=C(Nc1ccccc1O)c1cccc2cn[nH]c12,test_scaffolds
Cc1cc(C(=O)NC(C2CC2)C2CC2)c2nc3n(c2n1)CCCCC3,test_scaffolds
NC(=O)c1cccc(C(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2cccc3cn[nH]c23)CC1=O,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NCCNC(=O)c1ccccc1,test_scaffolds
O=C(Cc1cccs1)NCc1nnc2ccccn12,test_scaffolds
CCN(CC)C(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
Cn1ncc(C(=O)N2CCCCCC2)c1-n1cccc1,test_scaffolds
COC(=O)CNC(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
Cc1noc2ncc(C(=O)Nc3cccnc3)cc12,test_scaffolds
O=C(c1ccccc1F)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
COc1ccc(CNC(=O)Cn2nc3ccccn3c2=O)cc1,test_scaffolds
O=C(Cn1nc2ccccn2c1=O)N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1cccc(-c2nnc(CSc3ncn[nH]3)o2)c1,test_scaffolds
Brc1cccc(-c2nnc(CSc3ncn[nH]3)o2)c1,test_scaffolds
Clc1ccccc1-c1nnc(CSc2ncn[nH]2)o1,test_scaffolds
Clc1cccc(-c2nnc(CSc3ncn[nH]3)o2)c1,test_scaffolds
O=C(OCc1cccc2cccnc12)C1CCCN(c2ncccn2)C1,test_scaffolds
Cc1ccc(NC(=O)c2cccs2)cc1NC(=O)C1CC1,test_scaffolds
Cc1ccc(NC(=O)c2cccnc2)cc1NC(=O)C1CC1,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
Cc1nnc(SCc2c(C)[nH]c(=O)c(C#N)c2C)s1,test_scaffolds
O=C(NCC12CC3CC(CC(C3)C1)C2)c1ncn[nH]1,test_scaffolds
CCOC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCNS(=O)(=O)c1cc(C)cc2cccnc12,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)NCc1cccnc1OC,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)N(Cc1cccs1)C1CC1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)c1ccn(-c2ccccc2)n1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)c1ccn(-c2ccc(F)cc2)n1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2ccc(C(C)C)cc2)c1,test_scaffolds
CN(Cc1ccc(F)cc1F)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
CC(=O)Nc1ccc(CC(=O)N(C)Cc2ccc(Cl)cc2)cc1,test_scaffolds
CCC1CN(C(=O)c2sc(Cc3ccc(F)cc3)nc2C)CCO1,test_scaffolds
COC(=O)C(CC(C)C)NC(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
CCC1CN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)CCO1,test_scaffolds
CCC1CN(C(=O)CN2C(=O)C(C)Oc3ccccc32)CCO1,test_scaffolds
CCC1CN(C(=O)c2cc(S(=O)(=O)NC)cn2C)CCO1,test_scaffolds
CCC1CN(C(=O)c2cnn(Cc3ccccc3Cl)c2)CCO1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1cccc(CN2CCOCC2)c1,test_scaffolds
CCC1CN(C(=O)c2cc(C(C)=O)c[nH]2)CCO1,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)C(C)n1cccn1,test_scaffolds
CCC1CN(C(=O)Cc2nn(C)c(=O)c3ccccc23)CCO1,test_scaffolds
CCC1CN(C(=O)CCc2c(C)nc3ncnn3c2C)CCO1,test_scaffolds
CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1,test_scaffolds
CCC(Oc1ccccc1Cl)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CC(C)OCc1ccc(C(=O)N2CCC(c3nncn3C)CC2)cc1,test_scaffolds
Cn1c(NCC(O)c2ccc(Cl)cc2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
Cn1ncc(C(=O)NC2CCCC2)c1-n1cccc1,test_scaffolds
Cc1nn(C)c2nc(C3CC3)cc(C(=O)N3CC(C)CC(C)C3)c12,test_scaffolds
Cn1ncc(C(=O)NCCc2c[nH]c3ccccc23)c1-n1cccc1,test_scaffolds
O=C(Cn1ncc2ccccc2c1=O)Nc1nc2c(s1)CCC2,test_scaffolds
CC(OCc1ccccc1)C(=O)Nc1cccc2cn[nH]c12,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)Nc3cn[nH]c3)cn2)n1,test_scaffolds
Cc1cccc(OC(C)C(=O)N2CCCCC2)c1C,test_scaffolds
CN(C)C(CNC(=O)c1ccccc1N)c1cccs1,test_scaffolds
Cc1nn2c(ncc3c(N)ncnc32)c1-c1ccccc1,test_scaffolds
CC(=O)c1cc(-c2ccnc(N3CCOCC3)n2)c(C)nc1C,test_scaffolds
CC(=O)c1cc(-c2ccnc(N3CCc4ccccc43)n2)c(C)nc1C,test_scaffolds
CC(=O)NCC1C=C(C)C(CC(=O)N2CCN(C)CC2)CC1C(C)C,test_scaffolds
O=C(NCCNc1cnccn1)c1ccc2c(c1)Cc1ccccc1-2,test_scaffolds
CC(=O)N1CCN(C(=O)CC2CC(C(C)C)C(CC#N)C=C2C)CC1,test_scaffolds
CC1=CC(CC#N)C(C(C)C)CC1CC(=O)N1CCN(CCO)CC1,test_scaffolds
CC1=CC(CC#N)C(C(C)C)CC1CC(=O)N1CCN(C)CC1,test_scaffolds
CC1=CC(CO)C(C(C)C)CC1CC(=O)N1CCN(CCO)CC1,test_scaffolds
CC1=CC(CO)C(C(C)C)CC1CC(=O)N1CCN(C)CC1,test_scaffolds
COc1cccc(N2CCN(C(=O)CN(C)c3cnccn3)CC2)c1,test_scaffolds
Cc1ccccc1CN(C)C(=O)Cc1csc(-c2ccccn2)n1,test_scaffolds
Cc1ccc(C)c(C(C)NC(=O)CCNC(=O)C2CCCC2)c1,test_scaffolds
CC(C)OCCCNC(=O)c1sccc1-n1cccc1,test_scaffolds
Cc1cc(CN(C)C(=O)c2csc(Cc3ccccc3)n2)no1,test_scaffolds
CN(Cc1cccc(Cl)c1)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
CC(C)CC(NC(=O)C(C)NC(=O)c1ccco1)c1ccccc1,test_scaffolds
CC(c1cc2ccccc2o1)N(C)C(=O)CNC(=O)C1CCCC1,test_scaffolds
O=C(CNC(=O)C1CCCC1)Nc1cccc(NC(=O)C2CC2)c1,test_scaffolds
Cc1ccc2cc(C(=O)NCCCNS(C)(=O)=O)c(C)nc2c1,test_scaffolds
c1ccc2cc(CNCc3ccnc(-n4cccn4)c3)ccc2c1,test_scaffolds
CCc1oc2ccccc2c1CNCc1ccnc(-n2cccn2)c1,test_scaffolds
CC1(C)CC(=O)c2cnc3nc(NCc4ccccc4)[nH]c(=O)c3c2C1,test_scaffolds
Cc1ccc2nc(COC(=O)c3ccc4c(c3)OCC(=O)N4)cn2c1,test_scaffolds
CS(=O)(=O)N1CCc2cc(C(=O)OCc3ccccn3)ccc21,test_scaffolds
Cc1cccc(-c2nc(CN3CC(C)OC(C)C3)no2)c1,test_scaffolds
CN(Cc1ccco1)C(=O)c1ccc(SCc2cscn2)cc1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1cccc(OCC(N)=O)c1,test_scaffolds
CCN(C(=O)CN1CCN(C(C)C(=O)NC2CC2)CC1)C1CC1,test_scaffolds
COC(=O)C(C)NC(=O)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
Cc1cccc(-c2noc(CN3CC(C)OCC3C)n2)c1,test_scaffolds
Cc1noc2ncc(C(=O)NCCCOC3CCCCC3)cc12,test_scaffolds
Cc1noc2ncc(C(=O)Nc3ccn(C)n3)cc12,test_scaffolds
O=C1CCC(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)N1,test_scaffolds
Cn1c(=O)n(C)c2cc(CNC(=O)c3cc4ccccc4o3)ccc21,test_scaffolds
COc1ccc(CC(=O)NC2Cc3ccccc3NC2=O)cc1OC,test_scaffolds
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cccnc1,test_scaffolds
CSc1c(C)cccc1OCC(=O)Nc1cc(=O)n(C)c(=O)n1C,test_scaffolds
CCS(=O)(=O)c1ccc2nc(SCC(=O)NC)oc2c1,test_scaffolds
O=C(CCc1ccccc1)N1CCC2(CC1)OCCO2,test_scaffolds
COc1ccc(C(=O)NCCN2CCc3ccccc32)cc1OC,test_scaffolds
CC(C)n1nnnc1SCC(=O)Nc1nccs1,test_scaffolds
CN(C)C(=O)N1CCN(Cc2ncc(-c3cccc(Cl)c3)o2)CC1,test_scaffolds
CN(C)C(=O)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1,test_scaffolds
Cc1cc(CN2CCN(C(=O)N(C)C)CC2)on1,test_scaffolds
CC1(C)CN(CC(=O)N(CCC(N)=O)c2ccc(F)cc2)CCO1,test_scaffolds
O=C(Cc1ccsc1)Nc1ccc(N2CCOCC2)cn1,test_scaffolds
Cc1cc(CSc2nnc(N3CCOCC3)n2C)on1,test_scaffolds
CN(CCOc1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1,test_scaffolds
COc1cccc(CNC(=O)N(C)Cc2ccccc2F)c1,test_scaffolds
COc1ccc(CN(C)C(=O)NCc2ccc(F)cc2)cc1OC,test_scaffolds
CN(C(=O)CCn1cncn1)C1CCc2ccccc21,test_scaffolds
NS(=O)(=O)c1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)N1CCCCCC1,test_scaffolds
COc1ccccc1CNC(=O)N(C)Cc1ccccc1,test_scaffolds
Cc1cnc(C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)cn1,test_scaffolds
NC(=O)c1cc(-c2csc(NC(=O)Cc3ccsc3)n2)c[nH]1,test_scaffolds
COc1ccc(CN(C)C(=O)NCc2ccccc2OC)cc1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)NCC1CCCO1,test_scaffolds
NS(=O)(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
COC(=O)c1cc(-c2csc(NC(=O)c3cnc(C)cn3)n2)c[nH]1,test_scaffolds
NS(=O)(=O)c1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
NS(=O)(=O)c1cccc(NC(=O)NCCc2ccccc2)c1,test_scaffolds
COc1ccc(CCNC(=O)NCCc2ccccc2)cc1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(OC)c(OC)c2)cc1,test_scaffolds
NS(=O)(=O)c1cccc(NC(=O)NCCc2ccc(F)cc2)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(F)cc2)cc1OC,test_scaffolds
Cc1ccc(CNC(=O)NCc2ccc(NC(=O)C(C)C)cc2)cc1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(C)cc2)cc1OC,test_scaffolds
CC1CCC(NC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1,test_scaffolds
CC(C)C(=O)Nc1ccc(CNC(=O)NCc2ccccc2F)cc1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccccc2F)cc1OC,test_scaffolds
COc1ccccc1CNC(=O)NCc1cccc(C(F)(F)F)c1,test_scaffolds
NS(=O)(=O)c1cccc(NC(=O)NCCc2ccccc2F)c1,test_scaffolds
CCC(NC(=O)NCc1ccccc1OC)c1ccc(C)cc1,test_scaffolds
COc1ccccc1CCNC(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
O=C(NCCNC(=O)C1CC1)NCCc1ccccc1,test_scaffolds
N#Cc1ccc(NC(=O)NCCn2ccnc2)cc1,test_scaffolds
COc1cc(CNC(=O)CCC(=O)c2ccc(Cl)cc2)ccn1,test_scaffolds
Cc1ccc(C(=O)NCCc2csc(C)n2)o1,test_scaffolds
CCC(CNC(=O)Nc1cccc(S(N)(=O)=O)c1)c1ccccc1,test_scaffolds
Cc1nn(-c2ccccc2)nc1C(=O)N=c1sccn1C,test_scaffolds
Cn1ccsc1=NC(=O)CCCNC(=O)c1cccs1,test_scaffolds
Cn1ccsc1=NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
Cn1ccsc1=NC(=O)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
COc1ccc(C)cc1CCNC(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
CN(Cc1ccccc1N1CCOCC1)C(=O)NC1CCCC1,test_scaffolds
CCC(NC(=O)NCc1ccc(F)cc1)c1ccc(OC)cc1,test_scaffolds
O=C(Nc1ccc2nc(N3CCOCC3)sc2c1)NC1CCCC1,test_scaffolds
Cc1cccc(OCCNC(=O)NC2CCCC2)c1,test_scaffolds
CCc1ccccc1NC(=O)CCC(=O)c1ccc2c(c1)OCCO2,test_scaffolds
CN(CCCNC(=O)NC1CCCC1)c1ccccc1,test_scaffolds
CN(CCNC(=O)NCc1ccc2c(c1)OCO2)c1ccccc1,test_scaffolds
CC(C)NC(=O)Nc1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
O=C(NC1CCN(C(=O)c2ccoc2)CC1)C1CCOCC1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NC1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
COC(=O)c1cc(NC(=O)c2cccc3ncccc23)c(F)cc1F,test_scaffolds
CN(Cc1nnc2n1CCC2)C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCCc2ccccc2)cc1Cl,test_scaffolds
COc1ccccc1CNC(=O)NCc1ccc(-n2ccnc2)nc1,test_scaffolds
O=C(NCc1ccc(F)cc1)NCc1ccc(-n2ccnc2)nc1,test_scaffolds
COc1ccccc1CNC(=O)NCCc1cn2ccccc2n1,test_scaffolds
COc1ccccc1CNC(=O)NCc1ccc(NC(C)=O)cc1,test_scaffolds
COc1ccc(NC(=O)NCCc2ccccc2)cc1OC(F)F,test_scaffolds
Cc1nc(CCNC(=O)NCc2ccc3c(c2)OCO3)cs1,test_scaffolds
O=C(CCc1ccccc1)NC1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
O=C(NC1CCN(C(=O)c2ccoc2)CC1)c1cnccn1,test_scaffolds
Cc1cnc(C(=O)NC2CCN(C(=O)c3ccoc3)CC2)cn1,test_scaffolds
COC(=O)c1ccc(CNC(=O)NCc2ccccc2OC)cc1,test_scaffolds
COC(=O)c1ccc(CNC(=O)NCc2ccc(F)cc2)cc1,test_scaffolds
COc1ccccc1CNC(=O)NCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)c1ccc(=O)n(C)n1)CC2,test_scaffolds
Cc1nc(CC(=O)NC2CCN(C(=O)c3ccoc3)CC2)cs1,test_scaffolds
O=C(CCn1cncn1)Nc1cccc(OC(F)(F)F)c1,test_scaffolds
Cc1ccc(OCCNC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1,test_scaffolds
Cc1ccc(OCCNC(=O)NC2CCCC2)cc1,test_scaffolds
O=C(NCCOc1ccccc1F)NC1CCCC1,test_scaffolds
O=C(NCCCOc1ccccc1)NC1CCCC1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1ccccc1O,test_scaffolds
CN(C)c1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
O=C(NC1CC1)c1ccc(CN(C(=O)NC2CCCC2)C2CC2)cc1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)NCC(O)c1ccc(Cl)cc1,test_scaffolds
O=C(NCCc1ccccc1)NCC(O)c1ccc(Cl)cc1,test_scaffolds
CS(=O)(=O)Nc1cccc(NC(=O)NCCc2ccccc2)c1,test_scaffolds
COc1cccc(CNC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
O=C(NCc1ccc(Cn2cccn2)cc1)NC1CCCC1,test_scaffolds
NC(=O)COc1ccc(NC(=O)NCCc2ccccc2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NCCc2ccccc2)cc1,test_scaffolds
CC1CC1C(=O)N1CCN(Cc2nc(-c3ccsc3)no2)CC1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)NCc2ccccc2OC)cc1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)NCc2ccc(F)cc2)cc1,test_scaffolds
C#Cc1cccc(NC(=O)NCCOc2cccc(C)c2)c1,test_scaffolds
C#Cc1cccc(NC(=O)NCCc2ccccc2)c1,test_scaffolds
O=C(NCCOc1ccc(F)cc1)NC1CCCC1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)NCc1ccc(F)cc1,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)NCc1ccc(F)cc1,test_scaffolds
O=C(NCCNc1nc2ccccc2s1)NC1CCCC1,test_scaffolds
O=C(Cn1nnc2ccccc2c1=O)OCc1ccccn1,test_scaffolds
O=C(NCCNC(=O)C1CCN(C(=O)C2CC2)CC1)c1ccccc1,test_scaffolds
CC(C)NC(=O)Cc1ccc(NC(=O)NCCc2ccccc2)cc1,test_scaffolds
CC(C)(CNC(=O)Nc1cccc(S(N)(=O)=O)c1)c1ccccc1,test_scaffolds
NC(=O)c1cccc(CNC(=O)NCc2ccc(F)cc2)c1,test_scaffolds
CC1CCCC(NC(=O)Nc2cccc(S(N)(=O)=O)c2)C1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)NCC(O)c1ccccc1F,test_scaffolds
O=C(NCCc1ccccc1)NCC(O)c1ccccc1F,test_scaffolds
COc1ccc(CNC(=O)NC(C)Cn2cccn2)cc1OC,test_scaffolds
Cc1cccc(CNC(=O)Cc2ccccc2F)c1,test_scaffolds
CN(Cc1ccccc1N1CCCC1)S(=O)(=O)c1ccccc1F,test_scaffolds
C=CCc1ccc(OCC(=O)N2CCC(C(N)=O)CC2)c(OC)c1,test_scaffolds
O=C(Nc1cccc(C#Cc2ccccn2)c1)C1CCCO1,test_scaffolds
COc1ccc(CNC(=O)NC(C)c2ccc(C#N)cc2)cc1OC,test_scaffolds
O=C(NCC1CCC1)NCC1COc2ccccc2O1,test_scaffolds
Cc1cc(NC(=O)NCC(O)COc2ccccc2)no1,test_scaffolds
CC1(C)CN(C(=O)Nc2cccc3ccccc23)CCO1,test_scaffolds
CCC1CCCCC1NC(=O)Nc1cc(C)on1,test_scaffolds
N#Cc1ccc(NC(=O)NCCOc2cccc(F)c2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCCOc2cccc(F)c2)cc1,test_scaffolds
O=C(NCc1cccc(Cn2ccnc2)c1)N1CCOCC1,test_scaffolds
COc1ccc(NC(=O)Nc2ccccc2F)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)Nc2ccc(F)cc2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)NC2CCSc3c(F)cccc32)cc1,test_scaffolds
O=S1(=O)N=C(NCCc2cccc3ccccc23)c2ccccc21,test_scaffolds
CCOC(=O)CCC(=O)Nc1ccc(C)c2ncccc12,test_scaffolds
O=C(NCc1cccc(CN2CCCC2=O)c1)NCc1ccco1,test_scaffolds
N#Cc1ccc(NC(=O)NCC(O)c2cccc(Cl)c2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCC(O)c2cccc(Cl)c2)cc1,test_scaffolds
O=C(NCC(O)c1cccc(Cl)c1)Nc1ccc(F)cc1,test_scaffolds
COc1ccccc1C(O)CNC(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
COc1ccccc1C(O)CNC(=O)Nc1ccc(C#N)cc1,test_scaffolds
COc1ccccc1C(O)CNC(=O)Nc1ccc(C(C)=O)cc1,test_scaffolds
COc1ccc(NC(=O)NCC(O)c2ccccc2OC)cc1,test_scaffolds
COc1ccccc1C(O)CNC(=O)Nc1ccccc1,test_scaffolds
COc1ccccc1C(O)CNC(=O)Nc1cccc(C)c1,test_scaffolds
COc1ccccc1NC(=O)NCC(O)c1ccccc1OC,test_scaffolds
COc1ccccc1C(O)CNC(=O)Nc1ccc(F)cc1,test_scaffolds
COc1ccccc1C(O)CNC(=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(C(O)CNC(=O)Nc2ccc(C#N)cc2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCC(O)c2ccc(C)cc2)cc1,test_scaffolds
Cc1ccc(C(O)CNC(=O)Nc2ccccc2)cc1,test_scaffolds
Cc1ccc(C(O)CNC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
O=C(NCc1nc2ccccc2s1)C1Cc2ccccc2O1,test_scaffolds
Cc1cc(C(=O)NCc2nc3ccccc3s2)c(C)n1C1CC1,test_scaffolds
Cc1ccc(CNC(=O)N(C)Cc2ccc(O)cc2)cc1F,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)NCc1ccccc1F,test_scaffolds
Cc1ccc(CNC(=O)N(C)Cc2ccc(O)cc2)cc1,test_scaffolds
O=C(NC1CC1)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1,test_scaffolds
CC(NC(=O)NC(C)c1ccc(C#N)cc1)c1ccccc1,test_scaffolds
CC1(C)CN(C(=O)NCC2(c3ccccc3)CC2)CCO1,test_scaffolds
Cc1nc(CC(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cs1,test_scaffolds
Cc1cccc(CNC(=O)Cn2cnc3c(C)cccc3c2=O)c1,test_scaffolds
Cc1cccc(CNC(=O)CCc2ccc3c(c2)OCO3)c1,test_scaffolds
Cc1cc(CN(C)C(=O)c2ccc3c(c2)CCO3)no1,test_scaffolds
Cc1cc(CN(C)C(=O)Cn2c(=O)n(C)c3ccccc32)no1,test_scaffolds
CC(=O)c1ccc(C(=O)N(C)Cc2cc(C)on2)s1,test_scaffolds
CSc1nc(C)c(CCC(=O)N(C)Cc2cc(C)on2)c(C)n1,test_scaffolds
Cc1cc(CN(C)C(=O)c2ccc(-n3cccn3)cc2)no1,test_scaffolds
Cc1cc(CN(C)C(=O)c2ccc3c(c2)OCCO3)no1,test_scaffolds
CC1COCCN1C(=O)CNC(=O)c1ccoc1,test_scaffolds
Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCOCC1C,test_scaffolds
Cc1ccoc1C(=O)Nc1cccc(-c2nncn2C)c1,test_scaffolds
O=C(NCCSc1ccccc1)NCC1CCC1,test_scaffolds
O=C(NCC1CCC1)N1CCN(c2cnccn2)CC1,test_scaffolds
CNS(=O)(=O)c1cccc(CNC(=O)NC(C)c2ccccc2)c1,test_scaffolds
O=C(Nc1ccc(F)c(NC(=O)C2CC2)c1)c1ccc2c(c1)OCO2,test_scaffolds
CC(Cc1ccco1)NC(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)c1cc2ccccc2cc1O,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)c1ccc2ccccc2c1,test_scaffolds
CC1Cc2ccc3c(c2C(O)C1)C(=O)c1cccc(O)c1C3O,test_scaffolds
CC1(C)CC2C(C1)C1(C)CC13C(O)OCC3(O)C2O,test_scaffolds
CC1(C)CCCC2(C)C(CCC(=CCO)CO)C(CO)=CCC12,test_scaffolds
CC(Sc1nc2ncccn2n1)c1nc2ccccc2n1C(F)F,test_scaffolds
CCN(CC(=O)Nc1c(F)cccc1F)C(=O)c1ccc[nH]c1=O,test_scaffolds
Cc1ccc(C)c(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
Cc1cn(C2OC(CO)C(O)C2(O)F)c(=O)[nH]c1=O,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCOC(c2ccc(F)cc2)C1,test_scaffolds
NC(=O)COc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
NC(=O)COc1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
CCOc1ccc(CNC(=O)NCc2cccc(C)c2)cc1OC,test_scaffolds
Cc1nc(C)c(CC(=O)NCc2ccc3c(c2)OCCO3)c(=O)[nH]1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)NC(C)C)s2)o1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)Nc3ccc4c(c3)OCO4)s2)o1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
Cc1occc1C(=O)Nc1cccc(OC2CCCC2)c1,test_scaffolds
Cc1nc(C)c(CC(=O)N(C)Cc2ccc3c(c2)OCCO3)c(=O)[nH]1,test_scaffolds
O=C(Nc1cccc(OC2CCCC2)c1)c1cccnc1-n1cncn1,test_scaffolds
O=C(Nc1cccc(OC2CCCC2)c1)C1CC(=O)N(C2CC2)C1,test_scaffolds
CC(=O)NCCNC(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
CC(C)(C)c1noc(CCCC(=O)NCc2ccccn2)n1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(C)c3ccccc3Cl)CC2)on1,test_scaffolds
CC(c1ccccc1Cl)N1CCN(C(=O)c2ccc[nH]c2=O)CC1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)c3ccc(O)c(Cl)c3)cn2)n1,test_scaffolds
Cc1nc2cc(F)ccc2cc1C(=O)NCCCNS(C)(=O)=O,test_scaffolds
CCS(=O)(=O)NCCNC(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
CCS(=O)(=O)NCCNC(=O)c1occc1-c1ccccc1,test_scaffolds
CCS(=O)(=O)NCCNC(=O)c1cccc2ncccc12,test_scaffolds
Cc1cc(C)c(CNC(=O)CCc2nc(C(C)(C)C)no2)c(=O)[nH]1,test_scaffolds
CCS(=O)(=O)NCCNC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)N(C)C)s2)o1,test_scaffolds
CCS(=O)(=O)NCCNC(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1nc(C)c(CC(=O)NCCc2ccccn2)c(=O)[nH]1,test_scaffolds
CCS(=O)(=O)NCCNC(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
Cc1nc(C)c(CC(=O)NCCn2c(C)nc3ccccc32)c(=O)[nH]1,test_scaffolds
Cc1nc(C)c(CC(=O)Nc2nc(-c3ccccc3)cs2)c(=O)[nH]1,test_scaffolds
CCOC(=O)NCCC(=O)Nc1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
O=C(CCn1cncn1)NCc1cccnc1-n1cccn1,test_scaffolds
O=C(NCc1cccnc1-n1cccn1)c1ccccn1,test_scaffolds
CC(Cn1cccn1)NC(=O)c1cccc(N2CCCS2(=O)=O)c1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NC(C)Cn2cccn2)cc1,test_scaffolds
Cc1occc1C(=O)NCC1CCN(c2ccccc2)C1,test_scaffolds
Cc1noc(C)c1CC(=O)NCC1CCN(c2ccccc2)C1,test_scaffolds
O=C(NCC1CCN(c2ccccc2)C1)c1ccc2[nH]cnc2c1,test_scaffolds
COCCOc1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cn1,test_scaffolds
Cc1ccc(OCCNC(=O)c2ccc(-n3cnnn3)cc2)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCCOc2ccc(C)cc2)c1C,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
CS(=O)c1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
CC(=O)NCCCNC(=O)c1sccc1-n1cccc1,test_scaffolds
O=C(NCCCN1CCc2ccccc21)c1n[nH]c2ccccc12,test_scaffolds
Cc1c(C(=O)Nc2ccc3oc(=O)[nH]c3c2)oc2ccccc12,test_scaffolds
O=C(Nc1ccc2oc(=O)[nH]c2c1)c1ccc2c(c1)OCO2,test_scaffolds
O=C(CCc1nc2ccccc2s1)Nc1ccc2oc(=O)[nH]c2c1,test_scaffolds
CC(NC(=O)CCCc1nc(C(C)(C)C)no1)c1ccccn1,test_scaffolds
COc1ccc(C(NC(=O)c2ccc3[nH]cnc3c2)C2CC2)cc1,test_scaffolds
COc1ccc(CC(=O)N2CCN(Cc3csc(C)n3)CC2)cc1,test_scaffolds
COc1cccc(CC(=O)N2CCN(Cc3csc(C)n3)CC2)c1,test_scaffolds
CN(C)c1ccc(NC(=O)CCc2nc(C(C)(C)C)no2)cn1,test_scaffolds
Cc1nc(C)c(CC(=O)N(C)Cc2cnn(C)c2)c(=O)[nH]1,test_scaffolds
Cc1ccc(-c2nc(C(=O)NCCc3csc(C)n3)cs2)o1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2nncs2)s1,test_scaffolds
NC(=O)COc1ccccc1C(=O)Nc1nncs1,test_scaffolds
Cc1csc(SCc2ccccc2C(=O)Nc2nncs2)n1,test_scaffolds
O=C(Nc1nncs1)c1cnn(-c2ccccc2)c1C1CC1,test_scaffolds
CC(Oc1ccccc1Cl)C(=O)Nc1nncs1,test_scaffolds
O=C(Nc1nncs1)C1CC(=O)N(Cc2ccccn2)C1,test_scaffolds
CC(C)(C)c1noc(CCC(=O)N2CCc3ccccc32)n1,test_scaffolds
Oc1ccc2c(c1)C(O)CN(Cc1ccccc1)C2,test_scaffolds
CCCc1nnc(NC(=O)C2CC(=O)N(Cc3ccccn3)C2)s1,test_scaffolds
Cc1nc(C)c(CC(=O)Nc2nnc(C3CCCCC3)s2)c(=O)[nH]1,test_scaffolds
Cc1nc(C)c(CC(=O)N2CCOC(c3ccccc3)C2)c(=O)[nH]1,test_scaffolds
Cc1ccc(-c2nc(C(=O)NCC(F)(F)F)cs2)o1,test_scaffolds
O=C(OCc1ccccc1)c1ccc(=O)n(-c2ccccc2)n1,test_scaffolds
Cc1nc(C)c(CC(=O)N2CCOC(c3ccc(F)cc3)C2)c(=O)[nH]1,test_scaffolds
CC(=O)NCCCNC(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
O=C(OCc1ccccc1Cl)c1ccc(=O)n(-c2ccccc2)n1,test_scaffolds
CC(C)(C)c1noc(CCC(=O)Nc2ccc3oc(=O)[nH]c3c2)n1,test_scaffolds
Cc1ccc(-c2cc(C(=O)Nc3ccc4oc(=O)[nH]c4c3)on2)cc1,test_scaffolds
CC(C)(C)c1noc(CCC(=O)N2CCN(c3cnccn3)CC2)n1,test_scaffolds
CC(C)Oc1ccc(CCNC(=O)c2nccnc2N)cc1,test_scaffolds
Cc1ccc(Oc2ccccc2NC(=O)C2CCC(=O)N2)cc1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCC(O)c1ccc(F)c(F)c1,test_scaffolds
Cc1cnc(C(=O)NCC(O)c2ccc(F)c(F)c2)cn1,test_scaffolds
Nc1nccnc1C(=O)NCC(O)c1ccc(F)cc1F,test_scaffolds
O=C(NCC(O)c1ccc(F)cc1F)c1cnccn1,test_scaffolds
COc1ncccc1CNC(=O)C1Cc2cc(Cl)ccc2O1,test_scaffolds
COc1ncccc1CNC(=O)CCc1c(C)nn(C)c1C,test_scaffolds
COc1ncccc1CNC(=O)c1cc2cnn(C(C)C)c2nc1C,test_scaffolds
COc1ncccc1CNC(=O)c1ccccc1C(=O)c1ccccc1,test_scaffolds
COc1ncccc1CNC(=O)c1cn(Cc2ccccc2)nn1,test_scaffolds
CCOc1ncccc1CNC(=O)CCc1c[nH]c2ccccc12,test_scaffolds
CCOc1ncccc1CNC(=O)C1CC(=O)N(C2CCCC2)C1,test_scaffolds
CCOc1ncccc1CNC(=O)c1cc(C)no1,test_scaffolds
CCOc1ncccc1CNC(=O)C1Cc2cc(Cl)ccc2O1,test_scaffolds
O=C(NCC(O)c1ccc(F)cc1)c1cnccn1,test_scaffolds
CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
COc1ccc(OC)c(C(O)CNC(=O)c2nccnc2N)c1,test_scaffolds
COc1ccc(OC)c(C(O)CNC(=O)c2cnc(C)cn2)c1,test_scaffolds
COc1ccc(OC)c(C(O)CNC(=O)c2cnccn2)c1,test_scaffolds
O=C(Nc1ccc2c(c1)CCO2)c1ccccc1F,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccccc2C(C)(C)C)n(N)c1=O,test_scaffolds
COC(=O)c1cccc(NC(=O)CSc2nnc(C)c(=O)n2N)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)C(C)Sc1nnc(C)c(=O)n1N,test_scaffolds
Cc1ccc(F)cc1NC(=O)C(C)Sc1nnc(C)c(=O)n1N,test_scaffolds
Cc1cc(C)cc(NC(=O)C(C)Sc2nnc(C)c(=O)n2N)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)Sc2nnc(C)c(=O)n2N)c(F)c1,test_scaffolds
Cc1ccc(OCCNC(=O)CSc2nc(C)cc(C)n2)cc1,test_scaffolds
Cc1ccc(OCCNC(=O)c2cc3c([nH]c2=O)CCCC3=O)cc1,test_scaffolds
CN(C(=O)CCN1CCOCC1)C1CCc2ccccc21,test_scaffolds
CN(CCCOc1ccccc1)C(=O)c1n[nH]c2ccccc12,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)CCn2cncn2)c1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
COC(=O)CC(NC(=O)C1CC1)c1ccccc1Cl,test_scaffolds
COC(=O)CC(NC(=O)C1CC1C)c1ccccc1Cl,test_scaffolds
COc1cc(C)ccc1OCC(=O)Nc1cccc(-n2cnnc2)c1,test_scaffolds
CC(=O)c1ccc(OCC(=O)Nc2cccc(-n3cnnc3)c2)cc1,test_scaffolds
CC(NC(=O)c1ccc(=O)n(C)n1)C(c1ccccc1)c1ccccc1,test_scaffolds
COc1cccc(N2CCN(C(=O)CN3CCCCCC3=O)CC2)c1,test_scaffolds
CCS(=O)(=O)NCCNC(=O)c1csc(-c2ccc(C)o2)n1,test_scaffolds
O=C(c1cccc(F)c1)N1CCN(S(=O)(=O)N2CCCC2)CC1,test_scaffolds
CC(Cn1cccn1)NC(=O)c1ccc(OCC2CCCO2)cc1,test_scaffolds
COc1cc(C(=O)NC(C)Cn2cccn2)cc(Cl)c1OC,test_scaffolds
CCOc1c(Cl)cc(C(=O)NC(C)Cn2cccn2)cc1OC,test_scaffolds
COc1ccc(C(=O)NC(C)Cn2cccn2)c(O)c1,test_scaffolds
CC(Cn1cccn1)NC(=O)c1cccc(C#N)c1,test_scaffolds
O=C(c1cnccn1)N1CCCC1c1nc2ccccc2s1,test_scaffolds
CC(Cn1cccn1)NC(=O)c1ccc(O)c(Cl)c1,test_scaffolds
Cc1cnc(C(=O)N2CCCC2c2nc3ccccc3s2)cn1,test_scaffolds
CCOc1ccc(C(=O)NC(C)Cn2cccn2)cc1OC,test_scaffolds
Cc1ccc(O)c(C(=O)NC(C)Cn2cccn2)c1,test_scaffolds
CCOc1cc(C(=O)NC(C)Cn2cccn2)ccc1OC,test_scaffolds
CC(Cn1cccn1)NC(=O)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
COc1cccc(C(=O)NC(C)Cn2cccn2)c1OC,test_scaffolds
CC(Cn1cccn1)NC(=O)c1cc(Cl)ccc1O,test_scaffolds
CC(Cn1cccn1)NC(=O)c1ccc2c(c1)OCCO2,test_scaffolds
CC(Cn1cccn1)NC(=O)CCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
CC(Cn1cccn1)NC(=O)c1cc(Cl)c2c(c1)OCCO2,test_scaffolds
COc1cc(C(=O)NC(C)Cn2cccn2)cc2c1OCCO2,test_scaffolds
CNS(=O)(=O)c1cccc(C(=O)NC(C)Cn2cccn2)c1,test_scaffolds
Cc1cc(C(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)c(C)o1,test_scaffolds
COc1ccc(S(N)(=O)=O)cc1C(=O)NC(C)Cn1cccn1,test_scaffolds
CC(NC(=O)CCc1ccsc1)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
CC(Cn1cccn1)NC(=O)CCc1ccc2c(c1)OCO2,test_scaffolds
CNS(=O)(=O)c1ccc(C)c(C(=O)NC(C)Cn2cccn2)c1,test_scaffolds
CC(NC(=O)c1ccc[nH]c1=O)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
CC(Cn1cccn1)NC(=O)C1Cc2ccccc2C(=O)O1,test_scaffolds
CC(Cn1cccn1)NC(=O)c1ccccc1OCC(N)=O,test_scaffolds
CC(Cn1cccn1)NC(=O)c1ccn(C)c(=O)c1,test_scaffolds
CC(Cn1cccn1)NC(=O)C(C)Oc1ccccc1C#N,test_scaffolds
Nc1nc(COC(=O)c2cc3cc(F)ccc3[nH]2)nc2ccccc12,test_scaffolds
O=C(CCn1cncn1)NCc1ccc(N2CCCC2=O)cc1,test_scaffolds
COc1ccc(NC(=O)C2CCCO2)cc1OCc1cccnc1,test_scaffolds
Cc1nc(C)c(CC(=O)NC(C)c2ccc3c(c2)OCCO3)c(=O)[nH]1,test_scaffolds
Cc1ccc(-c2nc(C(=O)NCC3CCC3)cs2)o1,test_scaffolds
CCOC(=O)NCCC(=O)Nc1nc(-c2ccccc2C)cs1,test_scaffolds
CCN(CC(=O)NC)C(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
CNC1(c2ccccc2Cl)CCCC(O)C1=O,test_scaffolds
CC(NC(=O)c1cc(Cl)c[nH]1)c1ccc(C#N)cc1,test_scaffolds
Cc1cc(C)nc(SCC(=O)Nc2ccc3c(c2)CCC3)n1,test_scaffolds
COc1ccccc1CC(=O)NC(C)c1ccc(C#N)cc1,test_scaffolds
CC(NC(=O)Cc1cccc(F)c1)c1ccc(C#N)cc1,test_scaffolds
CC(Oc1ccccc1C#N)C(=O)OCc1nnc(-c2ccccc2)o1,test_scaffolds
O=C(Cc1ccc(-n2cccc2)cc1)NCC1CCC1,test_scaffolds
O=C(NCC1CCC1)C1CCN(S(=O)(=O)c2cccnc2)CC1,test_scaffolds
Cc1noc(-c2ccc(C(=O)NCC3CCC3)cc2)n1,test_scaffolds
COc1ccc(OC(C)C(=O)NCC2CCC2)cc1,test_scaffolds
Cc1nn(C)c2nc(C3CC3)cc(C(=O)NCC3CCC3)c12,test_scaffolds
O=C(NCC1CCC1)c1ccc(N2CCOCC2)nc1,test_scaffolds
Cc1cc(=O)c(C(=O)NCC2CCC2)nn1-c1ccccc1,test_scaffolds
O=C(CCc1nc2ccccc2[nH]1)NCC1CCC1,test_scaffolds
O=C(Cc1csc(NC(=O)c2ccco2)n1)NCC1CCC1,test_scaffolds
O=C(NCC1CCC1)c1ccc(COc2ccc(F)cc2)o1,test_scaffolds
COc1ccc(CC(=O)NCC2CCC2)cc1OC,test_scaffolds
O=C(COc1ccc(F)cc1Br)NCC1CCC1,test_scaffolds
O=C(NCCCn1cncn1)c1ccc(N2CCCC2=O)cc1,test_scaffolds
COc1cccc(-n2ccnc2SCC(O)c2ccccc2F)c1,test_scaffolds
COc1ccc(-n2ccnc2SCC(O)c2ccccc2F)cc1,test_scaffolds
OC(CSc1nccn1-c1cccc(F)c1)c1ccccc1F,test_scaffolds
Nc1nnc(SCC(=O)NCc2ccco2)n1C1CC1,test_scaffolds
Nc1nnc(SCC(=O)c2c[nH]c3ccccc23)n1C1CC1,test_scaffolds
O=C(CC1C=CCC1)Nc1cccc(OCc2ccccn2)c1,test_scaffolds
N#Cc1cn(C2CC2)c(=O)n(CC(=O)NC2CCCC2)c1=O,test_scaffolds
N#Cc1cn(C2CC2)c(=O)n(CC(=O)c2ccc3c(c2)OCO3)c1=O,test_scaffolds
Cc1ccccc1C(=O)NCCC(=O)N(C)Cc1ccco1,test_scaffolds
COc1ccc(C(=O)N2CCC(NC(=O)C3CC3)CC2)c(O)c1,test_scaffolds
CSc1nnnn1-c1cccc(NC(=O)c2cnc(C)cn2)c1,test_scaffolds
CSc1nnnn1-c1cccc(NC(=O)Cc2cccc(F)c2)c1,test_scaffolds
CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc[nH]c1=O,test_scaffolds
O=C(NCc1nnc2ccccn12)c1csc(Cc2ccccc2)n1,test_scaffolds
CNC(=O)COC(=O)c1sc2nc(C(F)(F)F)ccc2c1C,test_scaffolds
COc1ccc(NC(=O)C2CC2)cc1OCC1CCCO1,test_scaffolds
COc1ncccc1C(=O)OCC(=O)c1c[nH]c2ccccc12,test_scaffolds
COc1ccc(NC(=O)CCc2nc(C(C)C)no2)cn1,test_scaffolds
O=c1oc2ccc(Cl)cc2cc1-c1ccncc1,test_scaffolds
CC(NC(=O)c1ccn(-c2ccc(F)cc2)n1)c1ccc(F)cc1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NCCc2cccs2)o1,test_scaffolds
CC(=O)N1CCN(CCCC(=O)c2ccc(F)cc2)CC1,test_scaffolds
O=C(NCc1ccccc1F)c1ccn(-c2ccc(F)cc2)n1,test_scaffolds
Cc1oc2nc[nH]c(=O)c2c1C(=O)NCC(=O)NC(C)(C)C,test_scaffolds
Cc1cc(C)c(CNC(=O)c2cn3c(C)cccc3n2)c(=O)[nH]1,test_scaffolds
COc1ccc(CCCN(C)C(=O)c2cccc(C#N)c2)cc1OC,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCCCOC1CCCCC1,test_scaffolds
O=C(C1CCCC1)N1CCCC1c1nnc2ccccn12,test_scaffolds
CNc1snc(C)c1C(=O)N1CCN(C(=O)N(C)C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)N(C)C)CC2)c2c(C)nn(C)c2n1,test_scaffolds
CN(C)C(=O)N1CCN(C(=O)c2ccc(=O)n(C)n2)CC1,test_scaffolds
CN(C)C(=O)N1CCN(C(=O)CCNC(=O)c2ccsc2)CC1,test_scaffolds
CN(C)C(=O)N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
Cc1nc(CC(=O)N2CCN(C(=O)N(C)C)CC2)cs1,test_scaffolds
COc1cc(C(C)NC(=O)c2cc(C(C)=O)c[nH]2)ccc1OC(C)C,test_scaffolds
Cc1nn(Cc2ccccc2)c(C)c1C(=O)N(C)Cc1cccs1,test_scaffolds
Cc1cc(C)c(CNC(=O)CCc2nc(C(C)C)no2)c(=O)[nH]1,test_scaffolds
Cc1ccc(-n2ncc(C(C)Nc3ncccc3C#N)c2C)cc1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)C2(C)CC2(Cl)Cl)cc1,test_scaffolds
O=C(CCOc1cccc(F)c1)Nc1ccc(N2CCOCC2)nc1,test_scaffolds
COc1ccc(C(=O)Nc2ccccc2-n2nc(C)cc2C)cc1,test_scaffolds
Cc1nc(CC(=O)NCC23CC4CC(CC(C4)C2)C3)cs1,test_scaffolds
Cc1cccc(C)c1OCCC(=O)Nc1cccc(S(N)(=O)=O)c1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2cccc(S(N)(=O)=O)c2)c1C,test_scaffolds
NS(=O)(=O)c1cccc(NC(=O)CCOc2ccc(F)cc2)c1,test_scaffolds
O=C(NCC(=O)N1CCc2ccccc21)c1ccc2ccccc2c1,test_scaffolds
CC(C)c1noc(CCC(=O)N2CCc3ccccc32)n1,test_scaffolds
O=C(CCNC(=O)C1CCCC1)NCc1ccccc1Cl,test_scaffolds
Cc1cccc(C)c1OCCC(=O)Nc1ccc(S(N)(=O)=O)cc1,test_scaffolds
O=C(CCNC(=O)C1CCCC1)NCc1ccc(Cl)cc1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=C(OCCCc1ccncc1)c1ccccc1Cl,test_scaffolds
CC(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
NC(=O)c1cc(O)ccc1OCCS(=O)c1ccccc1,test_scaffolds
O=C1CNC(c2ccccc2)c2cccc3ccn1c23,test_scaffolds
Cc1nc2ccccc2c(=O)n1CC(O)COCc1ccccc1,test_scaffolds
Cc1nc2ccccc2c(=O)n1CC(O)COCc1ccccc1F,test_scaffolds
COc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)cc(OC)c1C,test_scaffolds
COc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)s1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1cccc(OC(F)F)c1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1cccc(Cl)c1Cl,test_scaffolds
Cc1ccc(C)c(C(=O)Nc2nnc(C(F)(F)F)s2)c1,test_scaffolds
CCc1ccc(OCC(=O)Nc2nnc(C(F)(F)F)s2)cc1,test_scaffolds
COc1ccc(C(O)CNC(=O)C2(c3ccc(F)cc3)CC2)cc1,test_scaffolds
COc1ccc(C(O)CNC(=O)c2nccnc2N)cc1,test_scaffolds
COc1ccc(C(O)CNC(=O)c2ccc3c(c2)CCC(=O)N3)cc1,test_scaffolds
COc1ccc(C(O)CNC(=O)Cn2c(C)cc3ccccc32)cc1,test_scaffolds
COc1ccc(C(O)CNC(=O)c2cnccn2)cc1,test_scaffolds
O=S(=O)(NCCNc1cnccn1)c1cccc(Cl)c1,test_scaffolds
O=S(=O)(NCCNc1cnccn1)c1cccc(F)c1,test_scaffolds
O=S(=O)(NCCNc1cnccn1)c1ccc(F)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCNc2cnccn2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)NCCNc2cnccn2)cc1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)CNC(=O)C3CCCC3)cc2)cs1,test_scaffolds
O=C(COC(=O)C1(c2ccc(F)cc2)CC1)N1CCc2ccccc21,test_scaffolds
CCN(Cc1cccc(NC(=O)CCn2cncn2)c1)C(C)=O,test_scaffolds
O=C(C1CC1)N1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)Cc1ccc(Cl)cc1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2cnn(C)c2C)cc1,test_scaffolds
Cc1c(C(=O)NCCNc2cnccn2)[nH]c2c1C(=O)CC(C)(C)C2,test_scaffolds
CCCS(=O)(=O)NC1CCN(C(=O)C2CC3CCC2C3)CC1,test_scaffolds
O=C(NCCNc1cnccn1)c1ccc[nH]c1=O,test_scaffolds
Cc1nc(CCNC(=O)c2occc2C)cs1,test_scaffolds
CCCS(=O)(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(NC1CCCc2ccccc21)C1CC(=O)N(Cc2ccccn2)C1,test_scaffolds
O=C(NCC1CCCO1)c1nc(-c2ccccc2)n2c1CCCCC2,test_scaffolds
O=C(Nc1ccc2c(c1)CCC2)C1CC(=O)N(Cc2ccccn2)C1,test_scaffolds
CC(C)c1nnc(NC(=O)C2CC(=O)N(Cc3ccccn3)C2)s1,test_scaffolds
Fc1cc(COc2ccc3c(c2)OCO3)c2ncccc2c1,test_scaffolds
Cc1ccc(CNC(=O)COc2cccc(-c3nnco3)c2)cc1,test_scaffolds
O=C(COc1cccc(-c2nnco2)c1)NCc1ccc(F)cc1,test_scaffolds
O=C(COc1cccc(-c2nnco2)c1)NCc1ccccc1,test_scaffolds
COc1ccccc1CNC(=O)COc1cccc(-c2nnco2)c1,test_scaffolds
O=C(COc1cccc(-c2nnco2)c1)NCc1ccc(Cl)cc1,test_scaffolds
Cn1c(SCc2cc(F)cc3cccnc23)nnc1-c1ccco1,test_scaffolds
CCCn1c(O)nnc1SCc1cc(F)cc2cccnc12,test_scaffolds
Cc1ccc2cc(C(=O)NCC3COc4ccccc4O3)c(C)nc2c1,test_scaffolds
CCCCn1c(SCc2cc(F)cc3cccnc23)n[nH]c1=O,test_scaffolds
Cn1ncc2c(SCc3cc(F)cc4cccnc34)ncnc21,test_scaffolds
O=C1OCCN1CCn1nnc(-c2ccccc2)n1,test_scaffolds
Cc1ccccc1-c1nnn(CCN2CCOC2=O)n1,test_scaffolds
Cc1oc(-c2ccccc2)nc1C(=O)Nc1ccc(N2CCCC2)nc1,test_scaffolds
Cc1ccc2cc(C(=O)Nc3ccc(N4CCCC4)nc3)c(C)nc2c1,test_scaffolds
NC(=O)c1ccccc1OCC(=O)Nc1ccnn1C1CCCC1,test_scaffolds
NC(=O)c1ccccc1OCc1nc2ccccc2n1C(F)F,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)CCOc2cccc(F)c2)cc1,test_scaffolds
CC(=O)c1cc(Cl)ccc1OCC(=O)N1CCCC(C(N)=O)C1,test_scaffolds
CC(C)(C)c1cc(NC(=O)COc2ccc3ccc(=O)oc3c2)on1,test_scaffolds
Cc1noc(C)c1COC(=O)CCn1nnc2ccccc2c1=O,test_scaffolds
O=c1ccc2ccc(OCc3noc(-c4ccsc4)n3)cc2o1,test_scaffolds
Cc1ccc(Cl)c(OCCOc2ccc(S(N)(=O)=O)cc2)c1,test_scaffolds
O=c1ccc(C(F)(F)F)cn1Cc1nc(Cc2ccccc2)no1,test_scaffolds
O=c1c2ccsc2ncn1Cc1nc(Cc2ccccc2)no1,test_scaffolds
Cn1cnnc1SCc1ccc(Cl)c2cccnc12,test_scaffolds
CC(C)c1nc(Cn2cnc3ccccc3c2=O)cs1,test_scaffolds
Cc1ccc(-c2nnn(CCN3CCOC3=O)n2)cc1,test_scaffolds
O=C1OCCN1CCn1nnc(-c2ccc(F)cc2)n1,test_scaffolds
CC(C)c1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1,test_scaffolds
Cc1sc2ncnc(N3CCCC(c4nncn4C)C3)c2c1C,test_scaffolds
Cc1cc(CN(C)c2nc(-c3cccnc3)nc3ccccc23)no1,test_scaffolds
CC(C)c1nc(Cn2cnc3cc(F)ccc3c2=O)cs1,test_scaffolds
CC(C)c1nc(Cn2cnc3cc(Cl)ccc3c2=O)cs1,test_scaffolds
c1ccc(Cc2noc(CSc3nc4ncccn4n3)n2)cc1,test_scaffolds
CCn1cc(C#N)c(=O)n(Cc2nc(Cc3ccccc3)no2)c1=O,test_scaffolds
C=CCn1c(N)nnc1SCc1ccc(Cl)c2cccnc12,test_scaffolds
Cc1cc(CN(C)Cc2ncc(-c3ccccc3)o2)no1,test_scaffolds
CC(C1CC1)N(C1CC1)S(=O)(=O)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1cnc2c(S(=O)(=O)N(CC(N)=O)CC(C)C)cccc2c1,test_scaffolds
Cc1cc(CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)no1,test_scaffolds
Cc1cc(CN(C)C(=O)CCc2cnn(-c3ccccc3)c2)no1,test_scaffolds
Cc1cc(CN(C)C(=O)c2cnn(Cc3ccccc3Cl)c2)no1,test_scaffolds
Cc1cc(CN(C)C(=O)CCNC(=O)c2ccc(F)cc2F)no1,test_scaffolds
COC(=O)c1ccc(C(=O)N(C)Cc2cc(C)on2)s1,test_scaffolds
Cc1cc(CN(C)C(=O)CN2C(=O)COc3ccccc32)no1,test_scaffolds
Cc1cc(CN(C)C(=O)Cc2csc(-c3cccs3)n2)no1,test_scaffolds
Cc1csc(NC(=O)CCc2c(C)c3c(C)nn(C)c3[nH]c2=O)n1,test_scaffolds
Cc1cnc(NC(=O)CCc2c(C)c3c(C)nn(C)c3[nH]c2=O)s1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)NCc1ccccc1,test_scaffolds
N#Cc1ccc(NC(=O)NC2CCCC(OCC(F)(F)F)C2)cc1,test_scaffolds
NC(=O)C1CCCN(C(=O)COc2cc(Cl)cc(Cl)c2)C1,test_scaffolds
O=C(Nc1ccccc1)c1cc(N2CCOCC2)ccn1,test_scaffolds
NC(=O)c1ccc(OCc2nc3ccccc3n2C(F)F)cc1,test_scaffolds
N#Cc1ccc(OCCOc2ccc(S(N)(=O)=O)cc2)cc1,test_scaffolds
NC(=O)C1CCCN(C(=O)COc2cccc(Cl)c2)C1,test_scaffolds
CC(=O)Nc1ccccc1OCC(=O)Nc1ccnn1C1CCCC1,test_scaffolds
CC(=O)Nc1ccccc1OCc1nc2ccccc2n1C(F)F,test_scaffolds
COC(=O)c1ccc(OCC(=O)N2CCCC(C(N)=O)C2)cc1,test_scaffolds
CCC1CCCN(C(=O)c2cc(C3CC3)nc3c2c(C)nn3C)C1,test_scaffolds
NC(=O)C1CCCN(C(=O)COc2cccc(C(F)(F)F)c2)C1,test_scaffolds
CC(OCC(F)(F)F)C(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
NC(=O)C1CCCCN1C(=O)COc1cccc(Cl)c1Cl,test_scaffolds
CCC1CCCN(C(=O)c2sc(-c3ccccn3)nc2C)C1,test_scaffolds
COc1ccc(-c2nc(Cn3cnc4ccccc4c3=O)no2)cc1,test_scaffolds
CC(C)(C)c1noc(Cn2cnc3ccccc3c2=O)n1,test_scaffolds
O=c1c2ccccc2ncn1Cc1noc(-c2ccccc2Cl)n1,test_scaffolds
Cc1cc(C)cc(OCCCN2C(=O)c3ccccc3S2(=O)=O)c1,test_scaffolds
Cc1cc(OCC(=O)N2CCCC(C(N)=O)C2)ccc1Cl,test_scaffolds
CCC1CCCN(C(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)C1,test_scaffolds
COc1cc2nc(CSc3ccccn3)[nH]c(=O)c2cc1OC,test_scaffolds
CCC1CCCN(C(=O)c2nc3nc(C)cc(C)n3n2)C1,test_scaffolds
CCC1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1,test_scaffolds
Cc1nnc(SCc2nc3ccccc3n2C(F)F)n(N)c1=O,test_scaffolds
COCc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
O=C(CC1CC2CCC1C2)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)c1,test_scaffolds
O=C(c1ccco1)N1CCN(C(=O)c2ccc(F)cc2F)CC1,test_scaffolds
Cc1cc(C)cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1,test_scaffolds
CN(C)c1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1,test_scaffolds
COc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1OC,test_scaffolds
Cc1cc(C(=O)CSc2nnc(-c3cccnc3)o2)c(C)s1,test_scaffolds
CSc1ccc(C(C)NC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
CC(OCC(F)(F)F)C(=O)Nc1cccc2cccnc12,test_scaffolds
CN(C)c1ncccc1C(=O)Nc1cccc2cccnc12,test_scaffolds
CCOC(=O)c1ccc(OCC(=O)N2CCCC(C(N)=O)C2)cc1,test_scaffolds
COc1cc(C(C)=O)ccc1OCc1nc2ccccc2n1C(F)F,test_scaffolds
CC(C)c1nc(CC(=O)Nc2ccc(Cl)cn2)cs1,test_scaffolds
CC(C)c1nc(CC(=O)Nc2nnc(-c3ccccc3)s2)cs1,test_scaffolds
Cc1nc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)no1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(=O)n(Cc2nc3ccccc3o2)c1,test_scaffolds
CC(OCC(F)(F)F)C(=O)Nc1nc(-c2cccc(F)c2)cs1,test_scaffolds
CCCn1ccnc1SCc1nc2cc(Cl)ccc2c(=O)[nH]1,test_scaffolds
CCOC(=O)C1=C(Cn2nnc3ccccc3c2=O)NC(=O)NC1,test_scaffolds
CC(C)(C)c1noc(Cn2nnc3ccccc3c2=O)n1,test_scaffolds
NS(=O)(=O)c1ccc(OCCOc2ccc(F)cc2F)cc1,test_scaffolds
CC(OCC(F)(F)F)C(=O)Nc1cnc2ccccc2c1,test_scaffolds
CNc1snc(C)c1C(=O)Nc1ccc(N2CCNC(=O)C2)nc1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(N2CCNC(=O)C2)nc1,test_scaffolds
O=C1CN(c2ccc(NC(=O)c3ccccn3)cn2)CCN1,test_scaffolds
O=C(NCc1ccc(-n2ccnc2)nc1)NCc1ccccc1F,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)NCc2ccccc2F)cc1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)NCc1ccccc1F,test_scaffolds
Cc1cc(NC(=O)N(C)C2CCCC(C)C2)no1,test_scaffolds
Cc1ccc(CNC(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1F,test_scaffolds
Cc1ccc(CNC(=O)NCc2ccccc2C)cc1F,test_scaffolds
Cc1ccc(NC(=O)C(C)OCC(F)(F)F)c2cccnc12,test_scaffolds
Cc1ccc(CNC(=O)Nc2cccc(NC(=O)C3CC3)c2)cc1F,test_scaffolds
O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)Nc1ccccc1F,test_scaffolds
O=C(Nc1ccccc1)Nc1ccc(CC(=O)N2CCCC2)cc1,test_scaffolds
Cc1cccc(NC(=O)Nc2ccc(CC(=O)N3CCCC3)cc2)c1,test_scaffolds
O=C(Nc1ccc(F)cc1)Nc1ccc(CC(=O)N2CCCC2)cc1,test_scaffolds
CCOC(=O)C1=C(Cn2nnc(-c3cccc(F)c3)n2)NC(=O)NC1,test_scaffolds
CC(NC(=O)c1ccoc1)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
O=C1OCCN1CCn1nnc(-c2cccc(F)c2)n1,test_scaffolds
CC(NC(=O)c1ccco1)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
CC(NC(=O)Cc1cccs1)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
O=C(N=c1[nH]nc2ccccn12)c1csc(-c2cccs2)n1,test_scaffolds
CCOc1ccc(SCC(=O)Nc2nnc3ccccn23)cc1,test_scaffolds
O=C1OC(C(=O)N=c2[nH]nc3ccccn23)Cc2ccccc21,test_scaffolds
O=C(CSc1ccc(F)cc1)N=c1[nH]nc2ccccn12,test_scaffolds
COc1ccc2c(CC(=O)N=c3[nH]nc4ccccn34)coc2c1,test_scaffolds
Cc1ccc2c(CC(=O)N=c3[nH]nc4ccccn34)coc2c1,test_scaffolds
O=C(CSc1ccc(Cl)cc1)N=c1[nH]nc2ccccn12,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)Nc1nnc2ccccn12,test_scaffolds
CCc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nc(C)cc(N)n2)c1C,test_scaffolds
CNS(=O)(=O)c1cccc(CNC(=O)c2cc(C(C)=O)c[nH]2)c1,test_scaffolds
CNS(=O)(=O)c1cccc(CNC(=O)c2cc(Cl)c[nH]2)c1,test_scaffolds
Cc1ccc(NC(=O)CCOCC(C)C)c2cccnc12,test_scaffolds
O=C(COc1ccc(F)c(F)c1)Nc1ccnn1C1CCCC1,test_scaffolds
CC(C)(C)CCNC(=O)c1ccc2ccccc2n1,test_scaffolds
COC(=O)Cc1csc(NC(=O)C2CCCC2)n1,test_scaffolds
COC(=O)Cc1csc(NC(=O)c2ccc3ccccc3c2)n1,test_scaffolds
COC(=O)Cc1csc(NC(=O)Cn2c(=O)oc3ccccc32)n1,test_scaffolds
Nc1nc(Cn2nnn(-c3ccccc3)c2=O)nc2ccccc12,test_scaffolds
CCc1nnc(Cn2nnn(-c3ccccc3)c2=O)o1,test_scaffolds
CCNc1nc(SC2CCOC2=O)nc2ccccc12,test_scaffolds
CCCn1nccc1NC(=O)C(C)OCc1ccccc1,test_scaffolds
CCCn1nccc1NC(=O)c1ccc(S(=O)(=O)NC)o1,test_scaffolds
CCCn1nccc1NC(=O)CNC(=O)C1CCCC1,test_scaffolds
CCCn1nccc1NC(=O)c1ccc(-n2ccnc2)nc1,test_scaffolds
CCCn1nccc1NC(=O)CCc1nc(-c2ccncc2)no1,test_scaffolds
CCCn1nccc1NC(=O)C1Cc2ccccc2S1,test_scaffolds
CCCn1nccc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2,test_scaffolds
CCCn1nccc1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
CCCn1nccc1NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O,test_scaffolds
Cc1n[nH]c(=O)nc1SCC(=O)NC1CCCC1,test_scaffolds
O=C(CSc1cn[nH]c(=O)n1)NC1CCCC1,test_scaffolds
Cc1ccc(C(=O)NC(C)c2ccc3c(c2)OCCCO3)cc1,test_scaffolds
CC(=O)N(C)CC(=O)Nc1nc(-c2ccccc2)c(C(C)C)s1,test_scaffolds
COCC(=O)Nc1nc(-c2ccccc2)c(C(C)C)s1,test_scaffolds
Cc1cc(C(=O)NCc2ccco2)c2c(=O)[nH]n(C)c2n1,test_scaffolds
CCOc1ncccc1C(=O)NCc1cccc(N2CCCC2=O)c1,test_scaffolds
Cc1cc(C(=O)NC2CCCCCC2)c2c(=O)[nH]n(C)c2n1,test_scaffolds
O=c1c2ccc(F)cc2ncn1Cc1noc(-c2ccc(F)cc2)n1,test_scaffolds
CCOCCCNC(=O)c1cc(C)nc2c1c(=O)[nH]n2C,test_scaffolds
CCc1nc(Cn2cnc3cc(F)ccc3c2=O)cs1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(c2)CCC3)c2c(=O)[nH]n(C)c2n1,test_scaffolds
CC1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)c2ccccc21,test_scaffolds
COc1ccc(C(N)=O)c(OCc2nc3ccccc3n2C(F)F)c1,test_scaffolds
CC1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)c2ccccc21,test_scaffolds
CCCn1nccc1NC(=O)c1cc2c(s1)CCCC2,test_scaffolds
COc1cc(C(=O)N2CCC(C)c3ccccc32)cc(OC)c1OC,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CCC(C)c3ccccc32)cc1,test_scaffolds
Cc1nccc(-c2cccc(NCC(=O)Nc3cc(C)on3)c2)n1,test_scaffolds
Cc1ccccc1-c1csc(NC(=O)CCCNC(=O)C2CC2)n1,test_scaffolds
CCc1nc(Cn2cnc3cc(Cl)ccc3c2=O)cs1,test_scaffolds
Nc1nc(SCC(=O)c2ccc3c(c2)OCO3)nc2sccc12,test_scaffolds
NC(=O)C1CCCN(C(=O)COc2ccccc2C(F)(F)F)C1,test_scaffolds
CC(=O)NC(C)C(=O)Nc1nc(-c2ccccc2C)cs1,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3C)cs2)CC1,test_scaffolds
CC(=O)NC(C(=O)Nc1nc(-c2ccccc2C)cs1)C(C)C,test_scaffolds
CN(C)c1ncccc1C(=O)NC1CCSc2ccccc21,test_scaffolds
CCc1cc(=O)oc2cc(OCc3nc(N)nc(N(C)C)n3)ccc12,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NC1CCSc2ccccc21,test_scaffolds
CCn1cc(C#N)c(=O)n(Cc2cc(=O)n3ccc(C)cc3n2)c1=O,test_scaffolds
CCCc1n[nH]c(SCC(=O)c2cc(C)ccc2C)n1,test_scaffolds
CCCc1n[nH]c(SCC(=O)c2cc(C)sc2C)n1,test_scaffolds
Cc1cccc(C(=O)NCCNC(=O)c2cccnc2)n1,test_scaffolds
Cc1nccc(-c2cccc(NC(=O)c3nccnc3N)c2)n1,test_scaffolds
Cc1nccc(-c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)n1,test_scaffolds
Cc1nccc(-c2cccc(NC(=O)COc3cccc(C)c3C)c2)n1,test_scaffolds
Cc1nccc(-c2cccc(NC(=O)COc3c(C)cccc3C)c2)n1,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)CCC2)Nc1nnc2ccccn12,test_scaffolds
O=C(NC(c1cccs1)C1CCCC1)c1ccncc1,test_scaffolds
Cn1cnnc1-c1cccc(NC(=O)CCC2CCCC2)c1,test_scaffolds
O=C(NCCCO)c1nc(-c2ccc(Cn3ccnc3)cc2)no1,test_scaffolds
CC(C)c1nnc2sc(-c3cc(-c4cccs4)[nH]n3)nn12,test_scaffolds
CN1CCN(C(=O)Cn2ccc3c(Cl)cccc32)CC1,test_scaffolds
O=C(NCCO)c1nc(-c2ccc(Cn3ccnc3)cc2)no1,test_scaffolds
Cn1ncc2c(N3CCCC3)nc(NCCCn3ccnc3)nc21,test_scaffolds
CC(C)CNC(=O)c1nc(-c2ccc(Cn3ccnc3)cc2)no1,test_scaffolds
CN1CCN(C(=O)Cn2ccc3ccc(Cl)cc32)CC1,test_scaffolds
COCCNC(=O)c1nc(-c2ccc(Cn3ccnc3)cc2)no1,test_scaffolds
CN1CCN(C(=O)Cn2ccc3cc(Cl)ccc32)CC1,test_scaffolds
c1coc(-c2nnc3sc(-c4cc[nH]n4)nn23)c1,test_scaffolds
CC(=O)Nc1nc(-c2c(F)cccc2F)cs1,test_scaffolds
Cc1nnsc1C(=O)Nc1cc(Cl)ccc1O,test_scaffolds
O=C(Cc1ccc(Cl)cc1)Nc1nnc(C2CCCO2)s1,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(C3CCCO3)s2)cc1,test_scaffolds
COc1ccc(CC(=O)Nc2nnc(C3CCCO3)s2)cc1,test_scaffolds
O=c1c(C(F)(F)F)cccn1Cc1nc2ccccc2o1,test_scaffolds
CCc1c(C(=O)NCc2ccccc2Cl)cnn1-c1ccccn1,test_scaffolds
CC1Cc2cc(-c3ccc(C#N)c(=O)[nH]3)ccc2O1,test_scaffolds
O=C(c1c[nH]c2cc(Cl)ccc2c1=O)N1CCOCC1,test_scaffolds
Cn1ncc2c(N3CCCC3)nc(NCc3cccnc3)nc21,test_scaffolds
O=C(NCc1ccccn1)c1c(-n2cnnn2)sc2c1CCCC2,test_scaffolds
COc1cccc(SCC(=O)c2ccc(N3CCCC3=O)cc2)c1,test_scaffolds
O=C(Cn1ccc2cc(Cl)ccc21)NCc1cccnc1,test_scaffolds
O=C(NCc1ccncc1)C1CC(=O)N(c2cccc(Cl)c2)C1,test_scaffolds
O=C(NCc1cccnc1)C1CCCN(c2ccc3nncn3n2)C1,test_scaffolds
O=C(Cn1ccc2c(Cl)cccc21)NCc1cccnc1,test_scaffolds
O=C(NCc1ccccn1)c1cccc(-n2cccc2)c1,test_scaffolds
O=C(Cn1ccc2ccccc21)NCc1cccnc1,test_scaffolds
O=C(Cn1ccc2ccc(Cl)cc21)NCc1cccnc1,test_scaffolds
CC(C)c1nnc2sc(CCc3nc(-c4ccncc4)no3)nn12,test_scaffolds
COC(=O)c1ccc2nc(C)cc(NC(=O)c3cccnc3)c2c1,test_scaffolds
O=C(NCc1ccccn1)c1cc(-n2cccc2)ccc1Cl,test_scaffolds
O=C(CCOc1cccc(Br)c1)NCc1cccs1,test_scaffolds
CC(C(=O)Nc1nc2c(s1)CCC2)n1cnc2ccccc21,test_scaffolds
Cc1ccccc1-c1nnn(CCn2nc3ccccn3c2=O)n1,test_scaffolds
Cn1c(SCCn2nc3ccccn3c2=O)nc2ccccc21,test_scaffolds
Cc1ccc(OCCCSc2n[nH]c(N)n2)cc1C,test_scaffolds
COC(=O)c1ccc(C(C)Sc2ccc(NC(C)=O)cc2)o1,test_scaffolds
Nc1nc(-c2ccccc2)c(C(=O)NCCCN2CCOCC2)s1,test_scaffolds
O=C(CSc1nnnn1C1CCCC1)Nc1nnc(C2CC2)o1,test_scaffolds
CCCC(=O)NCCc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COc1ccc(-c2csc(CCNC(=O)C(C)C)n2)cc1,test_scaffolds
COc1ccc(-c2csc(CCNC(=O)CC(C)C)n2)cc1,test_scaffolds
COCC(=O)NCCc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
CNC(=O)c1cc(C(=O)Cn2cnc3ccsc3c2=O)cn1C,test_scaffolds
CC1CCCN(C(=O)C(C)Sc2ncccn2)C1,test_scaffolds
C=CCn1c(N)nnc1SCc1ccc(-n2nc(C)cc2C)cc1,test_scaffolds
CC1CC(=O)c2c(OCC(=O)NC(C)c3ccco3)ccc(Cl)c21,test_scaffolds
Nc1cccc(-c2csc3nc(-c4ccccc4)cn23)c1,test_scaffolds
Nc1ccc(-c2csc3nc(-c4ccccc4)cn23)cc1,test_scaffolds
Cc1nc(-c2ccccn2)sc1C(=O)N1CC(C)CC(C)C1,test_scaffolds
Cc1nc(-c2ccccn2)sc1C(=O)N1C(C)CCCC1C,test_scaffolds
Cc1nc(-c2ccccn2)sc1C(=O)N1CCCCC1C,test_scaffolds
CC(=O)N1CCN(C(=O)c2sc(-c3cccnc3)nc2C)CC1,test_scaffolds
CN(CCc1ccncc1)C(=O)Cc1csc(-c2ccncc2)n1,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cc1csc(-c2ccccn2)n1,test_scaffolds
CN(Cc1ccccc1)C(=O)Cc1csc(-c2ccccn2)n1,test_scaffolds
Cc1cc2c(NCCC(=O)N3CCN(C)CC3)ncnc2s1,test_scaffolds
CC(=O)N1CCN(C(=O)CCNc2ncnc3sc(C)cc23)CC1,test_scaffolds
CCc1cc2c(NCCC(=O)N3CCN(C)CC3)ncnc2s1,test_scaffolds
Cc1ccc(SCC(=O)NCCN2CCOCC2)cc1,test_scaffolds
Cc1nc(-c2ccncc2)sc1C(=O)NCc1ccco1,test_scaffolds
Cc1nc(-c2ccncc2)sc1C(=O)NCc1ccncc1,test_scaffolds
O=C(Cc1csc(-c2ccncc2)n1)NCCc1ccccc1,test_scaffolds
O=C(Cc1csc(-c2ccncc2)n1)NCCc1ccc(F)cc1,test_scaffolds
O=C(Cc1csc(-c2cccnc2)n1)NCc1cccnc1,test_scaffolds
Cc1c(C(=O)NCC2CCCO2)sc2nc(C)n(C)c(=O)c12,test_scaffolds
Cc1cc2c(NCCC(=O)NC3CCCC3)ncnc2s1,test_scaffolds
COCc1ccccc1C(=O)N1CCCc2ccccc21,test_scaffolds
CC(=O)N(C)CC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)Nc1nccs1,test_scaffolds
NC(=O)c1ccc(NC(=O)CCOc2ccccc2Cl)cc1,test_scaffolds
Cc1cccc(C)c1OCCC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
Cc1nc(-c2ccc(CC(=O)NCCC(C)C)cc2)cs1,test_scaffolds
CCc1nnc(NC(=O)Cc2ccc(-c3csc(C)n3)cc2)s1,test_scaffolds
CC(=O)N(C)CC(=O)Nc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
CC(=O)N(C)CC(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1,test_scaffolds
O=C(CCC1CCCO1)Nc1cc(Cl)ccc1N1CCOCC1,test_scaffolds
Cc1nnc(NC(=O)C2CCN(C(=O)c3cnoc3C)CC2)s1,test_scaffolds
Cc1nc(C(=O)NCc2cccs2)ccc1C#N,test_scaffolds
CC(=O)N(C)CC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,test_scaffolds
COCc1ccccc1C(=O)Oc1ccc(C#N)cc1OC,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1ccc(NC(=O)C(C)C)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCOc2ccccc2Cl)cc1,test_scaffolds
CC(=O)N(C)CC(=O)Nc1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
CC(=O)N(C)CC(=O)Nc1cccc2cccnc12,test_scaffolds
Cc1nn(C)c2nc(N)c(C(=O)NCc3ccccc3)cc12,test_scaffolds
Cn1cc(CC#N)c(-c2ccc3c(c2)CCCC3)n1,test_scaffolds
Nc1nc2scc(-c3ccc4ccccc4c3)n2n1,test_scaffolds
Nc1nc2scc(-c3ccc4c(c3)CCC(=O)N4)n2n1,test_scaffolds
Cc1sc2nc(N)nn2c1-c1ccc2c(c1)CCC(=O)N2,test_scaffolds
CC1Oc2ccc(NC(=O)CCc3ccc(F)c(F)c3)cc2NC1=O,test_scaffolds
O=C(NCCc1cccs1)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
O=C(CCC1CCCO1)Nc1ccc(N2CCOCC2)nc1,test_scaffolds
Nc1ccc2oc(CCCOc3ccccc3)nc2c1,test_scaffolds
COc1ccc(OCCCc2nc3cc(N)ccc3o2)cc1,test_scaffolds
Nc1ccc2oc(C(Cl)(Cl)Cl)nc2c1,test_scaffolds
Nc1ccc2nc(CCCOc3ccccc3)oc2c1,test_scaffolds
COc1ccc(OCCCc2nc3ccc(N)cc3o2)cc1,test_scaffolds
Nc1ccc2nc(C(Cl)(Cl)Cl)oc2c1,test_scaffolds
Nc1cc(CCC(=O)NC2CCCC2)ccc1N1CCCC1,test_scaffolds
CC1CCN(c2ccc(CCC(=O)NCc3ccco3)cc2N)CC1,test_scaffolds
Nc1cc(CCC(=O)NCc2cccnc2)ccc1N1CCOCC1,test_scaffolds
C#CCn1c(C2CCCN2C(=O)CC)nc2ccccc21,test_scaffolds
CC(c1ccccc1)n1c(CN2CCOCC2)nc2ccccc21,test_scaffolds
O=C(CCC1CCCO1)Nc1ccc(-n2cncn2)nc1,test_scaffolds
CC1CN(Cc2c(C(C)C)nc3ccc(N)cn23)CC(C)O1,test_scaffolds
CC(C)c1nc2ccc(N)cn2c1CN1CCOCC1,test_scaffolds
CC1CN(Cc2c(C(C)(C)C)nc3ccc(N)cn23)CC(C)O1,test_scaffolds
CC(C)(C)c1nc2ccc(N)cn2c1CN1CCOCC1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCOc2ccccc2Cl)c1C,test_scaffolds
Cc1cccc2nc(-c3ccc4c(c3)OCO4)c(C(C)O)n12,test_scaffolds
Cc1ccc2nc(-c3ccc4c(c3)OCO4)c(C(C)O)n2c1,test_scaffolds
Cc1ccn2c(C(C)O)c(-c3ccc4c(c3)OCO4)nc2c1,test_scaffolds
Cc1cccn2c(C(C)O)c(-c3ccc4c(c3)OCO4)nc12,test_scaffolds
CC(O)c1c(-c2ccc3c(c2)OCO3)nc2ccccn12,test_scaffolds
CCC(O)c1c(-c2ccc3c(c2)OCO3)nc2ccccn12,test_scaffolds
CCC(O)c1c(-c2ccc3c(c2)OCO3)nc2cccc(C)n12,test_scaffolds
Cc1ccc2nc(-c3ccc4c(c3)OCO4)c(CO)n2c1,test_scaffolds
OCc1c(-c2ccc3c(c2)OCO3)nc2ccccn12,test_scaffolds
CC(C#N)c1c(-c2ccc3c(c2)OCO3)nc2ccccn12,test_scaffolds
Cc1cccc2nc(-c3ccc4c(c3)OCO4)c(C(C)C#N)n12,test_scaffolds
N#CCc1c(-c2ccc3c(c2)OCO3)nc2ccccn12,test_scaffolds
Cc1cccc2nc(-c3ccc4c(c3)OCO4)c(CC#N)n12,test_scaffolds
Cc1ccc2nc(-c3ccc4c(c3)OCO4)c(CC#N)n2c1,test_scaffolds
Cc1ccn2c(CC#N)c(-c3ccc4c(c3)OCO4)nc2c1,test_scaffolds
Cc1cccn2c(CC#N)c(-c3ccc4c(c3)OCO4)nc12,test_scaffolds
CSc1nnnn1-c1cccc(NC(=O)c2ccc(C)nc2)c1,test_scaffolds
Cc1cc(C(=O)Nc2nc(C3CC3)cs2)c2ccc(F)cc2n1,test_scaffolds
CN(C)c1ccccc1NC(=O)Cc1cnn(-c2ccccc2)c1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cccc(NC(=O)C(C)C)c1,test_scaffolds
CC(O)c1c(-c2ccc3c(c2)OCO3)nc2ccc(Cl)cn12,test_scaffolds
OCc1c(-c2ccc3c(c2)OCO3)nc2ccc(Cl)cn12,test_scaffolds
OCc1c(-c2ccc3c(c2)OCO3)nc2ccc(Br)cn12,test_scaffolds
O=C(Nc1cccc(Cl)c1-n1cncn1)c1ccco1,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CCCc3cc(Cl)ccc32)cc1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)N2CCCc3cc(Cl)ccc32)cc1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)N2CCCc3cc(Cl)ccc32)c1,test_scaffolds
CCC(C)(CNC(=O)c1nc2nc(C)cc(C)n2n1)N1CCOCC1,test_scaffolds
O=C(Nc1cccc(N2CCOC2=O)c1)c1cccc2ncccc12,test_scaffolds
N#Cc1ccccc1Cn1cnc2cc3c(cc21)OCO3,test_scaffolds
N#Cc1cccc(Cn2cnc3cc4c(cc32)OCO4)c1,test_scaffolds
Cc1nnc(NC(=O)Cn2cc(N)ccc2=O)s1,test_scaffolds
COCc1nnc(NC(=O)Cn2cc(N)ccc2=O)s1,test_scaffolds
Nc1ccc(=O)n(CC(=O)Nc2nnc(C3CCCO3)s2)c1,test_scaffolds
CC(C)c1nnc(NC(=O)Cn2cc(N)ccc2=O)s1,test_scaffolds
CCc1nnc(NC(=O)Cn2cc(N)ccc2=O)s1,test_scaffolds
N#Cc1ccc(Cn2cnc3cc4c(cc32)OCO4)cc1,test_scaffolds
N#CCn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
Cc1ccc(OCc2nc3ccccc3n2CC#N)cc1,test_scaffolds
COc1ccccc1OCc1nc2ccccc2n1CC#N,test_scaffolds
COc1cccc(OCc2nc3ccccc3n2CC#N)c1,test_scaffolds
CCOc1ccc(OCc2nc3ccccc3n2CC#N)cc1,test_scaffolds
O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(C2CC2)n[nH]1,test_scaffolds
O=C(COc1ccc2ccccc2c1)N1CCCC1c1cccnc1,test_scaffolds
Cc1nc2cc3c(cc2n1Cc1ccccc1C#N)OCO3,test_scaffolds
Cc1nc2cc3c(cc2n1Cc1cccc(C#N)c1)OCO3,test_scaffolds
Cc1nc2cc3c(cc2n1Cc1ccc(C#N)cc1)OCO3,test_scaffolds
CCc1nc2cc3c(cc2n1Cc1ccccc1C#N)OCO3,test_scaffolds
CCc1nc2cc3c(cc2n1Cc1cccc(C#N)c1)OCO3,test_scaffolds
CCc1nc2cc3c(cc2n1Cc1ccc(C#N)cc1)OCO3,test_scaffolds
N#CCn1c(CCc2ccccc2)nc2cc3c(cc21)OCO3,test_scaffolds
COCc1nc2cc3c(cc2n1Cc1ccccc1C#N)OCO3,test_scaffolds
COCc1nc2cc3c(cc2n1Cc1cccc(C#N)c1)OCO3,test_scaffolds
COCc1nc2cc3c(cc2n1Cc1ccc(C#N)cc1)OCO3,test_scaffolds
COc1cc2nc(COc3ccccc3)[nH]c2cc1OC,test_scaffolds
COc1cc2nc(COc3ccc(Cl)cc3)[nH]c2cc1OC,test_scaffolds
COc1cc2nc(COc3ccc(C)cc3)[nH]c2cc1OC,test_scaffolds
COc1cc2nc(COc3ccccc3OC)[nH]c2cc1OC,test_scaffolds
COc1cccc(OCc2nc3cc(OC)c(OC)cc3[nH]2)c1,test_scaffolds
CCOc1ccc(OCc2nc3cc(OC)c(OC)cc3[nH]2)cc1,test_scaffolds
COc1cc2nc(COc3ccccc3Cl)[nH]c2cc1OC,test_scaffolds
c1ccc(CCc2nc3cc4c(cc3[nH]2)OCO4)cc1,test_scaffolds
COc1ccc(CCc2nc3cc4c(cc3[nH]2)OCO4)cc1OC,test_scaffolds
Cc1nc2sc3c(c2c(=O)n1Cc1ccccc1C#N)CCC3,test_scaffolds
Cc1nc2sc3c(c2c(=O)n1Cc1cccc(C#N)c1)CCC3,test_scaffolds
Cc1nc2sc3c(c2c(=O)n1Cc1ccc(C#N)cc1)CCC3,test_scaffolds
Cc1cc2c(SCC(=O)Nc3ccc(C#N)cc3)ncnc2s1,test_scaffolds
Cc1cc2c(SCC(=O)Nc3cccc(C#N)c3)ncnc2s1,test_scaffolds
Cc1cc2c(SCC(=O)Nc3ccccc3C#N)ncnc2s1,test_scaffolds
O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)N1CCNCC1,test_scaffolds
Cc1cc2c(NCCC(=O)N3CCNCC3)ncnc2s1,test_scaffolds
CCC1Oc2ccccc2N(CCC(=O)N2CCNCC2)C1=O,test_scaffolds
CCC1Oc2ccc(C)cc2N(CCC(=O)N2CCNCC2)C1=O,test_scaffolds
Cc1ccn2cc(CC(=O)N3CCNCC3)nc2c1,test_scaffolds
Cc1cccc2nc(CC(=O)N3CCNCC3)cn12,test_scaffolds
Cc1cccn2cc(CC(=O)N3CCNCC3)nc12,test_scaffolds
O=C(Cc1cn2cc(Br)ccc2n1)N1CCNCC1,test_scaffolds
O=C(Cc1cn2cc(Cl)ccc2n1)N1CCNCC1,test_scaffolds
CC(=O)c1ccc2c(c1)N(CCC(=O)N1CCNCC1)C(=O)CO2,test_scaffolds
CCc1cc2c(NCCC(=O)N3CCNCC3)ncnc2s1,test_scaffolds
Cc1sc2ncnc(NCCC(=O)N3CCNCC3)c2c1C,test_scaffolds
Cc1nc(NCCC(=O)N2CCNCC2)c2c(C)c(C)sc2n1,test_scaffolds
CCc1cc2c(NCCC(=O)N3CCNCC3)nc(C)nc2s1,test_scaffolds
CCc1cc2c(N(C)CCC(=O)N3CCNCC3)ncnc2s1,test_scaffolds
Cc1sc2ncnc(N(C)CCC(=O)N3CCNCC3)c2c1C,test_scaffolds
Cc1cc2c(N(C)CCC(=O)N3CCNCC3)ncnc2s1,test_scaffolds
CC1(C)Oc2ccccc2N(CCC(=O)N2CCNCC2)C1=O,test_scaffolds
Cc1ccc2c(c1)N(CCC(=O)N1CCNCC1)C(=O)C(C)(C)O2,test_scaffolds
O=C(CCN1C(=O)COc2ccccc21)N1CCNCC1,test_scaffolds
O=C(CCN1C(=O)COc2ccc(Cl)cc21)N1CCNCC1,test_scaffolds
Cc1ccc2c(c1)N(CCC(=O)N1CCNCC1)C(=O)CO2,test_scaffolds
Cc1ccc2c(c1)N(CCC(=O)N1CCNCC1)C(=O)C(C)O2,test_scaffolds
CC1Oc2ccccc2N(CCC(=O)N2CCNCC2)C1=O,test_scaffolds
CC1Oc2ccc(Cl)cc2N(CCC(=O)N2CCNCC2)C1=O,test_scaffolds
COCCc1nc(-c2ccc(F)c(N)c2)cs1,test_scaffolds
CC(C)c1nc(-c2ccc(Cl)c(N)c2)cs1,test_scaffolds
COCCc1nc(-c2ccc(Cl)c(N)c2)cs1,test_scaffolds
CCCc1nc(-c2ccc(Cl)c(N)c2)cs1,test_scaffolds
Cc1nc(-c2ccc(Br)c(N)c2)cs1,test_scaffolds
COCCc1nc(-c2ccc(Br)c(N)c2)cs1,test_scaffolds
CCc1nc(-c2ccc(Br)c(N)c2)cs1,test_scaffolds
COc1ccc(CCNc2ncnc3ccccc23)cc1,test_scaffolds
NS(=O)(=O)c1ccc(CCNc2ncnc3ccccc23)cc1,test_scaffolds
Cc1noc(C)c1CC(=O)NCc1ccccc1CN1CCCC1=O,test_scaffolds
Cc1cc(C(=O)Nc2cccnc2-n2cccn2)c2ccccc2n1,test_scaffolds
CCn1nnc2cc(C(=O)NC(C)c3cc(C)sc3C)ccc21,test_scaffolds
NC(=O)c1ccc(NC(=O)c2cccc3ncccc23)cc1Cl,test_scaffolds
NC(=O)c1ccc(NC(=O)c2cc3ccccc3s2)cc1Cl,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(C(N)=O)c(Cl)c1,test_scaffolds
Cc1ccc(C(NC(=O)c2c(C)noc2C)C2CC2)cc1,test_scaffolds
Nc1ccc2nc(-c3ccc4c(c3)OCO4)cn2c1,test_scaffolds
Cc1nc(NC(=O)C2CCC2)sc1-c1ccccc1,test_scaffolds
O=C(Nc1cccc(Cn2cccn2)c1)C1CCOCC1,test_scaffolds
CCOC(=O)Cc1sc(N)nc1-c1ccc(F)cc1,test_scaffolds
Nc1ccccc1OC1CCCCC1n1ccnc1,test_scaffolds
CC(COc1ccccc1N)CN1CCOCC1,test_scaffolds
CC(CCOc1ccccc1N)N1CCOCC1,test_scaffolds
CC(CCN1CCOCC1)Oc1ccccc1N,test_scaffolds
Nc1cccc(OC2CCCCC2n2ccnc2)c1,test_scaffolds
CC(COc1cccc(N)c1)CN1CCOCC1,test_scaffolds
CC(CCOc1cccc(N)c1)N1CCOCC1,test_scaffolds
CC(CCN1CCOCC1)Oc1cccc(N)c1,test_scaffolds
Cc1ccc(OC2CCCCC2n2ccnc2)c(N)c1,test_scaffolds
Cc1ccc(OCCCN2CCOCC2)c(N)c1,test_scaffolds
Cc1ccc(OCC(C)CN2CCOCC2)c(N)c1,test_scaffolds
Cc1ccc(OCCC(C)N2CCOCC2)c(N)c1,test_scaffolds
Cc1ccc(OC(C)CCN2CCOCC2)c(N)c1,test_scaffolds
Cc1cc(OC2CCCCC2n2ccnc2)ccc1N,test_scaffolds
Cc1cc(OCCCN2CCOCC2)ccc1N,test_scaffolds
Cc1cc(OCC(C)CN2CCOCC2)ccc1N,test_scaffolds
Cc1cc(OCCC(C)N2CCOCC2)ccc1N,test_scaffolds
Cc1cc(OC(C)CCN2CCOCC2)ccc1N,test_scaffolds
Cc1ccc(N)c(OC2CCCCC2n2ccnc2)c1,test_scaffolds
Cc1ccc(N)c(OCCCN2CCOCC2)c1,test_scaffolds
Cc1ccc(N)c(OCC(C)CN2CCOCC2)c1,test_scaffolds
Cc1ccc(N)c(OCCC(C)N2CCOCC2)c1,test_scaffolds
Cc1ccc(N)c(OC(C)CCN2CCOCC2)c1,test_scaffolds
CC(=O)c1ccccc1OC1CCCCC1n1ccnc1,test_scaffolds
CC(=O)c1ccccc1OCC(C)CN1CCOCC1,test_scaffolds
CC(=O)c1ccccc1OCCC(C)N1CCOCC1,test_scaffolds
CC(=O)c1ccccc1OC(C)CCN1CCOCC1,test_scaffolds
CC(=O)c1cccc(OC2CCCCC2n2ccnc2)c1,test_scaffolds
CC(=O)c1cccc(OCC(C)CN2CCOCC2)c1,test_scaffolds
CC(=O)c1cccc(OCCC(C)N2CCOCC2)c1,test_scaffolds
CC(=O)c1cccc(OC(C)CCN2CCOCC2)c1,test_scaffolds
CC(=O)c1ccc(OC2CCCCC2n2ccnc2)cc1,test_scaffolds
CC(=O)c1ccc(OCC(C)CN2CCOCC2)cc1,test_scaffolds
CC(=O)c1ccc(OCCC(C)N2CCOCC2)cc1,test_scaffolds
CC(=O)c1ccc(OC(C)CCN2CCOCC2)cc1,test_scaffolds
Nc1ccc(Cl)cc1OC1CCCCC1n1ccnc1,test_scaffolds
Nc1ccc(Cl)cc1OCCCN1CCOCC1,test_scaffolds
CC(COc1cc(Cl)ccc1N)CN1CCOCC1,test_scaffolds
CC(CCOc1cc(Cl)ccc1N)N1CCOCC1,test_scaffolds
CC(CCN1CCOCC1)Oc1cc(Cl)ccc1N,test_scaffolds
Nc1cc(Cl)ccc1OC1CCCCC1n1ccnc1,test_scaffolds
Nc1cc(Cl)ccc1OCCCN1CCOCC1,test_scaffolds
CC(COc1ccc(Cl)cc1N)CN1CCOCC1,test_scaffolds
CC(CCOc1ccc(Cl)cc1N)N1CCOCC1,test_scaffolds
CC(CCN1CCOCC1)Oc1ccc(Cl)cc1N,test_scaffolds
CS(=O)(=O)Nc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
N#Cc1ccc(OCC(=O)NCC2CCCC2)cc1,test_scaffolds
NC(=O)c1cc(NC(=O)C2CCCCC2)ccc1F,test_scaffolds
Cc1ccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3)cn1,test_scaffolds
Cc1cccc(C)c1OCC(=O)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
COc1cc(C)ccc1OCC(=O)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
CN(C)c1cccc(-c2n[nH]c3cccc(N)c23)c1,test_scaffolds
CN(C)c1cccc(-c2n[nH]c3ccc(N)cc23)c1,test_scaffolds
CN(C)c1cccc(-c2n[nH]c3cc(N)ccc23)c1,test_scaffolds
CN(C)c1cccc(-c2n[nH]c3c(N)cccc23)c1,test_scaffolds
CN(C)c1ccc(-c2n[nH]c3cccc(N)c23)cc1,test_scaffolds
CN(C)c1ccc(-c2n[nH]c3ccc(N)cc23)cc1,test_scaffolds
CN(C)c1ccc(-c2n[nH]c3cc(N)ccc23)cc1,test_scaffolds
CN(C)c1ccc(-c2n[nH]c3c(N)cccc23)cc1,test_scaffolds
COc1ccc(C)cc1-c1n[nH]c2cccc(N)c12,test_scaffolds
COc1ccc(C)cc1-c1n[nH]c2ccc(N)cc12,test_scaffolds
COc1ccc(C)cc1-c1n[nH]c2cc(N)ccc12,test_scaffolds
COc1ccc(C)cc1-c1n[nH]c2c(N)cccc12,test_scaffolds
Cc1c(Cl)cccc1-c1n[nH]c2ccc(N)cc12,test_scaffolds
Cc1c(Cl)cccc1-c1n[nH]c2cc(N)ccc12,test_scaffolds
Cc1ccc(Cl)cc1-c1n[nH]c2ccc(N)cc12,test_scaffolds
Cc1ccc(Cl)cc1-c1n[nH]c2cc(N)ccc12,test_scaffolds
Nc1cccc2[nH]nc(-c3cc(Cl)ccc3O)c12,test_scaffolds
Nc1ccc2[nH]nc(-c3cc(Cl)ccc3O)c2c1,test_scaffolds
Nc1ccc2c(-c3cc(Cl)ccc3O)n[nH]c2c1,test_scaffolds
Nc1cccc2c(-c3cc(Cl)ccc3O)n[nH]c12,test_scaffolds
Nc1cccc2[nH]nc(-c3ccc(O)c(Cl)c3)c12,test_scaffolds
Nc1ccc2[nH]nc(-c3ccc(O)c(Cl)c3)c2c1,test_scaffolds
Nc1ccc2c(-c3ccc(O)c(Cl)c3)n[nH]c2c1,test_scaffolds
Nc1cccc2c(-c3ccc(O)c(Cl)c3)n[nH]c12,test_scaffolds
COc1ccccc1-c1csc(NC(=O)CNC(=O)C(C)(C)C)n1,test_scaffolds
Nc1cccc2[nH]nc(-c3ccc(F)c(Cl)c3)c12,test_scaffolds
Nc1ccc2[nH]nc(-c3ccc(F)c(Cl)c3)c2c1,test_scaffolds
Nc1ccc2c(-c3ccc(F)c(Cl)c3)n[nH]c2c1,test_scaffolds
Nc1cccc2c(-c3ccc(F)c(Cl)c3)n[nH]c12,test_scaffolds
Nc1cccc2[nH]nc(-c3ccc(F)c(F)c3F)c12,test_scaffolds
Nc1ccc2[nH]nc(-c3ccc(F)c(F)c3F)c2c1,test_scaffolds
Nc1ccc2c(-c3ccc(F)c(F)c3F)n[nH]c2c1,test_scaffolds
Nc1cccc2c(-c3ccc(F)c(F)c3F)n[nH]c12,test_scaffolds
COc1ccc(OC)c(-c2n[nH]c3cccc(N)c23)c1,test_scaffolds
COc1ccc(OC)c(-c2n[nH]c3ccc(N)cc23)c1,test_scaffolds
COc1ccc(OC)c(-c2n[nH]c3cc(N)ccc23)c1,test_scaffolds
COc1ccc(OC)c(-c2n[nH]c3c(N)cccc23)c1,test_scaffolds
COc1ccc(-c2n[nH]c3cccc(N)c23)cc1OC,test_scaffolds
COc1ccc(-c2n[nH]c3ccc(N)cc23)cc1OC,test_scaffolds
COc1ccc(-c2n[nH]c3cc(N)ccc23)cc1OC,test_scaffolds
COc1ccc(-c2n[nH]c3c(N)cccc23)cc1OC,test_scaffolds
COc1ccc(Cl)cc1-c1n[nH]c2cccc(N)c12,test_scaffolds
COc1ccc(Cl)cc1-c1n[nH]c2ccc(N)cc12,test_scaffolds
COc1ccc(Cl)cc1-c1n[nH]c2cc(N)ccc12,test_scaffolds
COc1ccc(Cl)cc1-c1n[nH]c2c(N)cccc12,test_scaffolds
COc1ccc(-c2n[nH]c3cccc(N)c23)cc1Cl,test_scaffolds
COc1ccc(-c2n[nH]c3ccc(N)cc23)cc1Cl,test_scaffolds
COc1ccc(-c2n[nH]c3cc(N)ccc23)cc1Cl,test_scaffolds
COc1ccc(-c2n[nH]c3c(N)cccc23)cc1Cl,test_scaffolds
Cc1cc(-c2n[nH]c3cccc(N)c23)c(O)cc1Cl,test_scaffolds
Cc1cc(-c2n[nH]c3ccc(N)cc23)c(O)cc1Cl,test_scaffolds
Cc1cc(-c2n[nH]c3cc(N)ccc23)c(O)cc1Cl,test_scaffolds
Cc1cc(-c2n[nH]c3c(N)cccc23)c(O)cc1Cl,test_scaffolds
Nc1ccc2[nH]nc(-c3ccccc3C(F)(F)F)c2c1,test_scaffolds
Nc1ccc2c(-c3ccccc3C(F)(F)F)n[nH]c2c1,test_scaffolds
Nc1ccc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2c1,test_scaffolds
Nc1ccc2c(-c3cccc(C(F)(F)F)c3)n[nH]c2c1,test_scaffolds
COc1cc(Cl)c(C)cc1-c1n[nH]c2ccc(N)cc12,test_scaffolds
COc1cc(Cl)c(C)cc1-c1n[nH]c2cc(N)ccc12,test_scaffolds
Nc1ccc2[nH]nc(-c3ccc(Br)cc3)c2c1,test_scaffolds
Nc1ccc2c(-c3ccc(Br)cc3)n[nH]c2c1,test_scaffolds
Nc1ccc2[nH]nc(-c3cccc(Br)c3)c2c1,test_scaffolds
Nc1ccc2c(-c3cccc(Br)c3)n[nH]c2c1,test_scaffolds
Nc1ccc2[nH]nc(-c3cc(Cl)cc(Cl)c3O)c2c1,test_scaffolds
Nc1ccc2c(-c3cc(Cl)cc(Cl)c3O)n[nH]c2c1,test_scaffolds
COc1ccc(-c2n[nH]c3cccc(N)c23)c(OC)c1OC,test_scaffolds
COc1ccc(-c2n[nH]c3ccc(N)cc23)c(OC)c1OC,test_scaffolds
COc1ccc(-c2n[nH]c3cc(N)ccc23)c(OC)c1OC,test_scaffolds
COc1ccc(-c2n[nH]c3c(N)cccc23)c(OC)c1OC,test_scaffolds
CC1=Nc2ccccc2C1=C1NNc2cc(N)ccc21,test_scaffolds
c1ccc(C2Cc3nc4ccccc4n3CCO2)cc1,test_scaffolds
CC(c1cccc(N)c1)N1CCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
CC(c1ccc(N)cc1)N1CCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(C)c(-n3cnnn3)c2)cn1,test_scaffolds
Cc1ccc(NC(=O)C2CCOCC2)cc1-n1cnnn1,test_scaffolds
Cc1cccc(C(CNC(=O)c2nccnc2N)N2CCOCC2)c1,test_scaffolds
CCOc1ccc(CC(=O)Nc2ccc(C)c(-n3cnnn3)c2)cc1,test_scaffolds
c1csc(C2OCCN=C3Cn4c(nc5ccccc54)C32)c1,test_scaffolds
Cc1cccc(C(CNC(=O)c2cc(C)no2)N2CCOCC2)c1,test_scaffolds
CN(C)C(=O)c1ccccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccccc1C(=O)N(C)C,test_scaffolds
Cn1c(=O)n(CC(=O)NCC2Cc3ccccc3O2)c2ccccc21,test_scaffolds
O=C(CC1C=CCC1)NCC1Cc2ccccc2O1,test_scaffolds
Cc1cccc(C(=O)Nc2cccc(Oc3ncccn3)c2)n1,test_scaffolds
Cc1ccccc1CC(=O)Nc1cccc(Oc2ncccn2)c1,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1cccc(Oc2ncccn2)c1,test_scaffolds
O=C(Cc1ccccc1F)Nc1cccc(Oc2ncccn2)c1,test_scaffolds
Cc1cnc(C(=O)Nc2cccc(Oc3ncccn3)c2)cn1,test_scaffolds
O=C(Nc1cccc(Oc2ncccn2)c1)c1cccs1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(Oc3ncccn3)c2)s1,test_scaffolds
O=C(Nc1cccc(Oc2ncccn2)c1)c1ccccn1,test_scaffolds
Cn1cnnc1-c1cccc(NC(=O)C2CCOCC2)c1,test_scaffolds
Cn1cnnc1-c1cccc(NC(=O)C2CC=CCC2)c1,test_scaffolds
Cn1cnnc1-c1cccc(NC(=O)CCCc2cccs2)c1,test_scaffolds
Cn1cnnc1-c1cccc(NC(=O)c2ccco2)c1,test_scaffolds
CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)NC(C)C)cc(C3CC3)nc21,test_scaffolds
CCn1c(=O)[nH]c(=O)c2c(C(=O)NCCOC)cc(C3CC3)nc21,test_scaffolds
CCC1CCCCN1C(=O)c1ccc2[nH]nnc2c1,test_scaffolds
CCn1c(=O)[nH]c(=O)c2c(C(=O)N3CCOCC3)cc(C(C)C)nc21,test_scaffolds
Cc1ccccc1NCCC(=O)NCc1cccnc1,test_scaffolds
CC1CCC(NC(=O)c2cc(C3CC3)nc3c2c(=O)[nH]n3C)CC1,test_scaffolds
O=C(Nc1cccc(-n2cnnc2)c1)c1ccc(OC2CCCC2)cc1,test_scaffolds
CC(Oc1ccccc1Cl)C(=O)Nc1cccc(-n2cnnc2)c1,test_scaffolds
Cc1cccc(C(=O)Nc2cccc(-n3cnnc3)c2)n1,test_scaffolds
Cc1ccc(OCC(=O)Nc2cccc(-n3cnnc3)c2)c(C)c1,test_scaffolds
Cc1cccc(C)c1OCC(=O)Nc1cccc(-n2cnnc2)c1,test_scaffolds
Cc1cc(C)c(OCC(=O)Nc2cccc(-n3cnnc3)c2)c(C)c1,test_scaffolds
CCc1ccc(OCC(=O)Nc2cccc(-n3cnnc3)c2)cc1,test_scaffolds
O=C(COc1ccccc1Cl)Nc1cccc(-n2cnnc2)c1,test_scaffolds
Cc1ccccc1OCC(=O)Nc1cccc(-n2cnnc2)c1,test_scaffolds
O=C(COc1ccc(Cl)cc1)Nc1cccc(-n2cnnc2)c1,test_scaffolds
O=C(COc1ccccc1)Nc1cccc(-n2cnnc2)c1,test_scaffolds
O=C(Nc1cccc(-n2cnnc2)c1)c1ccccn1,test_scaffolds
NC(=O)Cc1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
NC(=O)Cc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1,test_scaffolds
NC(=O)Cc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(CC(N)=O)cc1,test_scaffolds
C=CCNC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,test_scaffolds
CCCNC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,test_scaffolds
CCCNC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC,test_scaffolds
O=C(NC1CCCC1)c1ccccc1OCc1ccncc1,test_scaffolds
O=C(Cn1ccc2ccccc21)NCCc1ccc(F)cc1,test_scaffolds
O=C(Cn1ccc2ccc(F)cc21)Nc1ccc(CCO)cc1,test_scaffolds
CCOC(=O)N1CCN(C(=O)Cn2ccc3ccccc32)CC1,test_scaffolds
Fc1ccc(CCNc2ccc3nncn3n2)cc1,test_scaffolds
NC(=O)c1ccc(NC(=O)Cn2ccc3ccc(Cl)cc32)cc1,test_scaffolds
Cc1cc2c(nc1C)oc1c(=O)n(CC(=O)N3CCOCC3)cnc12,test_scaffolds
COc1cccc2ccn(CC(=O)NCCc3ccc(F)cc3)c12,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Cn2ccc3ccc(Cl)cc32)c1,test_scaffolds
Cc1cc2c(=O)n(C)c(=O)n(CC(N)=O)c2s1,test_scaffolds
COc1cc2c(cc1OC)-c1c(c(C(=O)NC3CCCC3)nn1C)C2,test_scaffolds
O=C(NC1Cc2ccccc2C1)c1cc(-n2cnnn2)ccc1Cl,test_scaffolds
Cc1nc(-c2ccncc2)sc1-c1nn2c(C(C)C)nnc2s1,test_scaffolds
NC(=O)C1CCCN1C(=O)Cn1ccc2cc(Cl)ccc21,test_scaffolds
O=C(C(C=Cc1ccccc1)N1CCOCC1)N1CCNCC1,test_scaffolds
O=c1c2ncn(COCCO)c2nc2n1CN(Cc1ccco1)CN2,test_scaffolds
CN(c1ccccc1)C(C(=O)N1CCNCC1)c1cccs1,test_scaffolds
O=C(Cn1ccc2ccc(Cl)cc21)N1CCCC1,test_scaffolds
Cc1cc2c(=O)n(C)c(=O)n(Cc3ccccc3)c2s1,test_scaffolds
Cc1cc(C)c2c(n1)oc1c(=O)n(Cc3ccccc3F)cnc12,test_scaffolds
Cc1cc2c(=O)n(C)c(=O)n(Cc3ccccc3Cl)c2s1,test_scaffolds
COc1cc(NC(=O)Cn2ccc3ccccc32)cc(OC)c1OC,test_scaffolds
CNC(=O)c1nc(COc2ccc(C(=O)OC)cc2)no1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Cn2ccc3c(Cl)cccc32)c1,test_scaffolds
CCC(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1,test_scaffolds
O=C(c1cccc(F)c1)N(Cc1cccc2[nH]ccc12)C1CC1,test_scaffolds
CCOC(=O)N1CCN(C(=O)Cn2ccc3c(Cl)cccc32)CC1,test_scaffolds
c1ccc(CCNc2nc(N3CCCC3)c3nccnc3n2)cc1,test_scaffolds
Cc1cc2c(nc1C)oc1c(=O)n(Cc3ccc(F)cc3)cnc12,test_scaffolds
O=C(Nc1ccc(-c2nc3cnccc3o2)cc1)c1cccnc1,test_scaffolds
O=C1CN(C(=O)Cn2ccc3ccccc32)CCN1,test_scaffolds
O=C1CN(C(=O)Cn2ccc3cc(Cl)ccc32)CCN1,test_scaffolds
C=C(C)Cn1c(=O)n(C)c(=O)c2cc(C)sc21,test_scaffolds
COc1ccc2c(ccn2CC(=O)NCCCc2ccco2)c1,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1ccc(O)cc1,test_scaffolds
O=C(Cc1ccccc1)N(Cc1ccc2[nH]ccc2c1)C1CC1,test_scaffolds
O=C(NC1Cc2ccccc2C1)c1ccc(F)cc1-n1cnnn1,test_scaffolds
C=CCn1c(=O)n2nc(-c3cccnc3)nc2c2c(C)c(C)sc21,test_scaffolds
COC(=O)c1ccc(OCc2noc(C(N)=O)n2)cc1,test_scaffolds
CN(CCOc1ccccc1)C(=O)c1cc2c([nH]c1=O)CCCC2=O,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCOc2ccccc21,test_scaffolds
COc1ccc(CCNC(=O)Cn2ccc3ccccc32)cc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
Cc1cc2c(=O)n(C)c(=O)n(Cc3ccc(Cl)cc3)c2s1,test_scaffolds
O=C(Cn1ccc2c(Cl)cccc21)Nc1ccc(O)cc1,test_scaffolds
Cn1ncc2c(N3CCCC3)nc(Nc3cccc(F)c3)nc21,test_scaffolds
CSc1nc(N2CCN(C(C)=O)CC2)c2c3c(sc2n1)CCC3,test_scaffolds
O=C1CN(C(=O)Cn2ccc3c(Cl)cccc32)CCN1,test_scaffolds
CNC(=O)c1nc(COc2ccc(NC(C)=O)cc2)no1,test_scaffolds
COc1ccc(NC(=O)Cn2ccc3ccccc32)c(OC)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Cn2ccc3ccc(Cl)cc32)cc1,test_scaffolds
CCc1c(C)sc2c1c1nc(-c3cccnc3)nn1c(=O)n2CC,test_scaffolds
CC(=O)Nc1nc2ccc(C(=O)N3CCCC3C(N)=O)cc2s1,test_scaffolds
O=C(Nc1ccc(O)cc1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,test_scaffolds
O=C(Nc1ccc(O)cc1)C1CC(=O)N(c2ccccc2Cl)C1,test_scaffolds
O=C(Cn1ccc2ccc(F)cc21)NCCc1ccc(O)cc1,test_scaffolds
O=C(c1c(-n2cnnn2)sc2c1CCCC2)N1CCOCC1,test_scaffolds
O=C(Nc1cccc(O)c1)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
NC(=O)C1CCCN1C(=O)Cn1ccc2ccc(Cl)cc21,test_scaffolds
CC(=O)c1cn(CC(=O)Nc2ccc(O)cc2)c2ccccc12,test_scaffolds
CC(=O)c1cn(CC(=O)N2CCCC2C(N)=O)c2ccccc12,test_scaffolds
CCOC(=O)N1CCN(C(=O)Cn2ccc3ccc(Cl)cc32)CC1,test_scaffolds
Cc1nnsc1-c1nn2c(C(C)C)nnc2s1,test_scaffolds
O=C(Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2)N1CCOCC1,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1cccc(O)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)Cn2cc(C(C)=O)c3ccccc32)c1,test_scaffolds
Fc1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1F,test_scaffolds
COc1cccc(C(=O)Nc2ccc(-c3nc4cnccc4o3)cc2)c1,test_scaffolds
Cc1cc(C)c2c(n1)oc1c(=O)n(Cc3ccc(F)cc3)cnc12,test_scaffolds
O=C(Cn1ccc2cc(Cl)ccc21)NCC(O)c1ccccc1,test_scaffolds
COc1ccc(C(=O)N(Cc2cccc3[nH]ccc23)C2CC2)cc1,test_scaffolds
O=C(c1ccccc1Cl)N(Cc1cccc2[nH]ccc12)C1CC1,test_scaffolds
O=C(Cn1ccc2ccccc21)NCC(O)c1ccccc1,test_scaffolds
COc1cc(OC)c(NC(=O)c2snnc2C)cc1Cl,test_scaffolds
O=C(Cn1ccc2c(Cl)cccc21)NCC(O)c1ccccc1,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)Cn2ccc3ccccc32)CC1,test_scaffolds
CCOC(=O)N1CCN(C(=O)Cn2ccc3cc(OC)ccc32)CC1,test_scaffolds
c1cncc(-c2n[nH]c(NCc3ccc4[nH]ccc4c3)n2)c1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2cc(F)c(F)c(F)c2)c1,test_scaffolds
CC(=O)c1cn(CC(=O)NCCc2ccc(F)cc2)c2ccccc12,test_scaffolds
CCOC(=O)N1CCN(C(=O)Cn2ccc3cccc(OC)c32)CC1,test_scaffolds
COc1ccc(CCNc2ccc3nnc(C)n3n2)cc1OC,test_scaffolds
NC(=O)c1ccc(NC(=O)Cn2ccc3c(Cl)cccc32)cc1,test_scaffolds
O=C(Nc1ccc(O)cc1)C1CC(=O)N(c2cccc(Cl)c2)C1,test_scaffolds
O=C(Cc1noc(C(=O)NC2CCCC2)n1)Nc1ccccc1,test_scaffolds
CCOC(=O)N1CCN(C(=O)Cn2ccc3cc(Cl)ccc32)CC1,test_scaffolds
Fc1ccc(Cc2nn3c(C4CC4)nnc3s2)cc1,test_scaffolds
CC(=O)c1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12,test_scaffolds
O=C(Nc1ccc2[nH]ccc2c1)c1ccc(-n2cccc2)cc1,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2cc(F)ccc2-n2cccc2)CC1,test_scaffolds
CC(=O)Nc1ccc(OCc2noc(C(N)=O)n2)cc1,test_scaffolds
COCCNC(=O)c1cc(C(C)C)nc2ccccc12,test_scaffolds
O=C(Nc1ccc(O)cc1)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
Cc1nnsc1C(=O)N=c1[nH]c2ccccc2[nH]1,test_scaffolds
Cn1c(C(=O)NCCNC(=O)CCc2ccccc2)cc2ccccc21,test_scaffolds
O=C(CCC1NC(=O)c2ccccc2N=C1O)NC1CCCC1,test_scaffolds
CC(C)NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1,test_scaffolds
COc1ccc(-n2nc(C)c3c2N=C(O)CC3c2cccs2)nn1,test_scaffolds
COc1cccc(C(=O)N(Cc2cccc3[nH]ccc23)C2CC2)c1,test_scaffolds
O=C(Cn1ccc2ccc(Cl)cc21)NCC(O)c1ccccc1,test_scaffolds
CC(=O)NCCNC(=O)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
COc1cc(NC(=O)Cn2ccc3ccccc32)cc(OC)c1,test_scaffolds
O=C(Cc1ccccc1)Nc1ccc(-c2nc3cnccc3o2)c(O)c1,test_scaffolds
O=C(NC1CCCCC1)c1ccc2c(=O)n(-c3ccccc3)cnc2c1,test_scaffolds
O=C1N(c2ccccc2)Cc2nc(=O)n(CC3CCCCC3)n21,test_scaffolds
COC(=O)c1ccc(OCc2noc(C(=O)NC(C)C)n2)cc1,test_scaffolds
NC(=O)Cc1ccc(OCc2noc(C(N)=O)n2)cc1,test_scaffolds
CCn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1,test_scaffolds
CCn1cnnc1-c1cccc(NS(=O)(=O)c2ccccc2)c1,test_scaffolds
Cc1nc(NC(=O)CCn2cnc3ccccc3c2=O)sc1C,test_scaffolds
CCn1cnnc1-c1cccc(NS(=O)(=O)c2ccccc2F)c1,test_scaffolds
CCn1cnnc1-c1cccc(NS(=O)(=O)c2cccc(F)c2)c1,test_scaffolds
CCn1cnnc1-c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1,test_scaffolds
Cc1cc2c(nc1C)oc1c(=O)n(Cc3ccccc3)cnc12,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Cn2ccc3cc(Cl)ccc32)cc1,test_scaffolds
COC(=O)c1ccccc1C(=O)N(Cc1cccc2[nH]ccc12)C1CC1,test_scaffolds
CC(=O)N1CCN(C(=O)Cn2ccc3c(Cl)cccc32)CC1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Cn2ccc3ccccc32)c1,test_scaffolds
c1coc(-c2nnc3sc(-c4csnn4)nn23)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)Cn2cc(C(C)=O)c3ccccc32)cc1,test_scaffolds
COc1cc(C(=O)NC2CCCC2)c(-n2cccc2)cc1OC,test_scaffolds
COc1ccccc1C(=O)N(Cc1cccc2[nH]ccc12)C1CC1,test_scaffolds
NC(=O)c1ccc(NC(=O)Cn2ccc3cc(Cl)ccc32)cc1,test_scaffolds
CC(=O)c1cn(CC(=O)N2CCNC(=O)C2)c2ccccc12,test_scaffolds
Cc1sc2c(c1C)c1nc(Cc3ccccc3)nn1c(=O)n2C,test_scaffolds
COC(=O)c1c[nH]c(CNC(=O)OCc2ccccc2)n1,test_scaffolds
CCOC(=O)c1cc2ccc(Cl)cc2nc1C(=O)OCC,test_scaffolds
CCOC(=O)c1cc2cccc(Cl)c2nc1C(=O)OCC,test_scaffolds
CCOC(=O)c1cc2cc(F)ccc2nc1C(=O)OCC,test_scaffolds
CCOC(=O)c1cc2cccc(C)c2nc1C(=O)OCC,test_scaffolds
CCOC(=O)c1cc2cc(OC)ccc2nc1C(=O)OCC,test_scaffolds
CCc1cc2cc(Br)ccc2nc1N,test_scaffolds
CCc1cc2ccc(Br)cc2nc1N,test_scaffolds
CCOC(=O)c1cc2cc(Br)ccc2nc1C,test_scaffolds
CCOC(=O)c1cc2cc(Cl)ccc2nc1C(=O)OCC,test_scaffolds
CCOC(=O)c1cc2cc(OCC)ccc2nc1C,test_scaffolds
CCOC(=O)c1cc2cc(C)ccc2nc1C(=O)OCC,test_scaffolds
CCOC(=O)c1cc2ccc(Br)cc2nc1C,test_scaffolds
CCOC(=O)c1cc2ccc(F)cc2nc1C(=O)OCC,test_scaffolds
CCOC(=O)c1cc2ccc(OC)cc2nc1C(=O)OCC,test_scaffolds
CCOC(=O)c1cc2ccc(C)cc2nc1C(=O)OCC,test_scaffolds
CCOc1ccc2nccc(Br)c2c1,test_scaffolds
COc1ccc2c(Br)cc(C)nc2c1,test_scaffolds
O=C(c1c(F)cccc1F)N(Cc1cccc2[nH]ccc12)C1CC1,test_scaffolds
O=C(c1ccccc1)N(Cc1cccc2[nH]ccc12)C1CC1,test_scaffolds
O=C(Cn1ccc2ccccc21)Nc1ccc(O)cc1,test_scaffolds
COc1ccc(NC(=O)Cn2ccc3ccccc32)cc1OC,test_scaffolds
CC(=O)N1CCN(C(=O)Cn2ccc3ccc(Cl)cc32)CC1,test_scaffolds
CC(C)c1nnc2ccc(NCCc3ccccc3)nn12,test_scaffolds
CC(=O)N1CCN(C(=O)Cn2ccc3ccccc32)CC1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Cn2cc(C(C)=O)c3ccccc32)cc1,test_scaffolds
CCN(CC)C(=O)COc1nc(-c2ccco2)c2c(c1C#N)CCC2,test_scaffolds
O=C(Cn1ccc2ccc(F)cc21)NCCCc1ccco1,test_scaffolds
CCc1nnc2ccc(NCCc3ccccc3)nn12,test_scaffolds
CNC(=O)c1nc(COc2ccc(CC(N)=O)cc2)no1,test_scaffolds
COc1ccc(NC(=O)Cn2ccc3ccc(Cl)cc32)cc1OC,test_scaffolds
COCCN1C(=O)c2ccccc2C(C(=O)NC(C)C)C12CCCC2,test_scaffolds
COc1ccccc1CCNC(=O)Cn1ccc2ccc(F)cc21,test_scaffolds
O=C(Cn1ccc2cc(Cl)ccc21)Nc1ccc(O)cc1,test_scaffolds
O=C(NC1CCCCC1)c1cc(-n2cnnn2)ccc1F,test_scaffolds
Cc1cc(C)c2c(n1)oc1c(=O)n(CC(=O)N3CCOCC3)cnc12,test_scaffolds
O=C(Cn1ccc2ccc(Cl)cc21)Nc1ccc(O)cc1,test_scaffolds
COc1ccc(NC(=O)Cn2ccc3c(Cl)cccc32)cc1OC,test_scaffolds
O=C(Cc1noc(C(=O)NCc2ccccc2)n1)Nc1ccccc1,test_scaffolds
Cc1cc(C)c2c(n1)oc1c(=O)n(Cc3ccccc3)cnc12,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2ccc(C(N)=O)cc2)c1,test_scaffolds
CC(=O)c1cn(CC(=O)NCC(O)c2ccccc2)c2ccccc12,test_scaffolds
COC(=O)c1ccc(OCc2noc(C(=O)NC(C)(C)C)n2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Cn2ccc3cc(Cl)ccc32)c1,test_scaffolds
O=C(Cn1nnc2ccccc2c1=O)Nc1ccc2cc[nH]c2c1,test_scaffolds
NC(=O)C1CCCN1C(=O)Cn1ccc2ccccc21,test_scaffolds
O=C(c1ccccc1F)N(Cc1cccc2[nH]ccc12)C1CC1,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc(Br)cc1F,test_scaffolds
FC(F)(F)c1nn2c(-c3ccncc3)nnc2s1,test_scaffolds
COc1cccc2ccn(CC(=O)NCCc3ccccc3)c12,test_scaffolds
COc1ccc(CCNC(=O)Cn2ccc3cccc(OC)c32)cc1,test_scaffolds
CCn1c(=O)n2nc(-c3cccnc3)nc2c2c(C)c(C)sc21,test_scaffolds
CC(=O)c1cn(CC(=O)N2CCN(C(C)=O)CC2)c2ccccc12,test_scaffolds
CCn1nc(-c2nn3c(-c4ccco4)nnc3s2)cc1C,test_scaffolds
O=C(Cn1ccc2c(Cl)cccc21)N1CCCC1,test_scaffolds
Cc1ccc(O)c(NC(=O)CCn2cnc3ccccc3c2=O)c1,test_scaffolds
NC(=O)C1CCCN1C(=O)Cn1ccc2c(Cl)cccc21,test_scaffolds
O=C(Nc1ccc(O)cc1)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
Cc1occc(=O)c1OCc1noc(C(=O)NCC2CC2)n1,test_scaffolds
CCOC(=O)N1CCN(C(=O)Cn2ccc3ccc(F)cc32)CC1,test_scaffolds
O=C1CN(C(=O)Cn2ccc3ccc(Cl)cc32)CCN1,test_scaffolds
COc1ccc(OC)c(NC(=O)Cn2ccc3ccccc32)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Cn2cc(C(C)=O)c3ccccc32)c1,test_scaffolds
O=C(Nc1cccc(O)c1)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Cn2ccc3c(Cl)cccc32)cc1,test_scaffolds
COCCn1ccc2nc3ccn(CCOC)c(=O)c3cc2c1=O,test_scaffolds
Cn1cnnc1SC1CCc2ccccc2NC1=O,test_scaffolds
COc1ccc(NC(=O)Cn2ccc3cc(Cl)ccc32)cc1OC,test_scaffolds
N#Cc1cc(-c2ccccc2)nc(N2CCCC2)n1,test_scaffolds
Cc1cc(C#N)nc(N2CCc3ccccc3C2)n1,test_scaffolds
CN(c1ccccc1)c1nc(C#N)cc(C2CC2)n1,test_scaffolds
CC(=O)N(Cc1ccco1)C(c1ccccc1)c1ccc2c(c1)OCO2,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)Cn2ccc3ccc(F)cc32)cc1,test_scaffolds
O=C(Nc1ccc(-c2nc3cnccc3o2)cc1)c1ccccc1,test_scaffolds
CC(C)c1ccc(C(O)CCC2OCCO2)cc1,test_scaffolds
COc1ccc2c(ccn2CC(=O)N2CCN(C(C)=O)CC2)c1,test_scaffolds
O=C(Nc1cccc(O)c1)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1,test_scaffolds
CC(=O)c1ccc(NC(=O)Cn2ccc3ccc(F)cc32)cc1,test_scaffolds
c1cnc2c(N3CCOCC3)nc(N3CCOCC3)nc2n1,test_scaffolds
COc1cc(NC(=O)c2snnc2C)cc(OC)c1OC,test_scaffolds
O=C(c1cccc(Cl)c1)N(Cc1cccc2[nH]ccc12)C1CC1,test_scaffolds
O=C(NC1CCCC1)c1ccc2c(=O)n(-c3ccccc3)cnc2c1,test_scaffolds
C=CCNC(=O)C1c2ccccc2C(=O)N(CCOC)C12CCCC2,test_scaffolds
Cc1cc(-c2nc(CCO)sc2C)ccc1F,test_scaffolds
CC(=O)N1CCN(C(=O)Cn2ccc3cc(Cl)ccc32)CC1,test_scaffolds
CCOc1ccc(Cc2nn3c(C4CC4)nnc3s2)cc1,test_scaffolds
O=C(Cn1ccc2cc(Cl)ccc21)N1CCCC1,test_scaffolds
O=C(C1CCCN(c2ccc3nncn3n2)C1)N1CCOCC1,test_scaffolds
O=C(CNc1ccccc1F)NCC1CCCO1,test_scaffolds
O=C(CNc1cccc(F)c1)NCC1CCCO1,test_scaffolds
O=C(CNc1ccc(F)cc1)NCC1CCCO1,test_scaffolds
CCOc1ccccc1C(O)CCC1OCCO1,test_scaffolds
CCOc1cccc(C(O)CCC2OCCO2)c1,test_scaffolds
CCOc1ccc(C(O)CCC2OCCO2)cc1,test_scaffolds
CCN(Cc1ccccc1)c1nc(C)cc(C#N)n1,test_scaffolds
O=C(COc1ccccc1F)N1CCC(O)CC1,test_scaffolds
O=C(COc1cccc(F)c1)N1CCC(O)CC1,test_scaffolds
O=C(COc1ccc(F)cc1)N1CCC(O)CC1,test_scaffolds
CCOc1ccc(N2C(=O)Cc3ccccc32)cc1,test_scaffolds
COc1ccc(C)cc1N1C(=O)Cc2ccccc21,test_scaffolds
Cc1sc(CCO)nc1-c1ccc(Cl)cc1,test_scaffolds
N#Cc1cc(-c2ccco2)nc(N2CCCCC2)n1,test_scaffolds
CC(NC(=O)Cc1ccccc1)c1ccc(N)cc1,test_scaffolds
CC(C)c1ccc(NCC(O)c2cccnc2)cc1,test_scaffolds
CC(C)c1ccc(NCC(O)c2ccncc2)cc1,test_scaffolds
CCN(Cc1ccccc1)CC(O)c1cccnc1,test_scaffolds
CCc1ccc(C(O)CNCc2ccncc2)cc1,test_scaffolds
Cc1ccc(C(C)(O)CNCc2ccncc2)cc1,test_scaffolds
O=C(Cc1cccc(Cl)c1)NCc1ccccc1,test_scaffolds
N#CC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,test_scaffolds
COc1ccc(C)cc1NCC(O)c1cccnc1,test_scaffolds
COc1ccc(C)cc1NCC(O)c1ccncc1,test_scaffolds
COc1ccccc1C(O)CNCc1ccncc1,test_scaffolds
COc1cccc(C(O)CNCc2ccncc2)c1,test_scaffolds
COc1ccc(C(O)CNCc2ccncc2)cc1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(C#N)CC2)cc1,test_scaffolds
Cc1ccc(NCC(=O)NCc2ccco2)cc1C,test_scaffolds
COc1cccc(OCCOc2cccc(N)c2)c1,test_scaffolds
COc1ccc(OCCOc2ccccc2)c(N)c1,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC1CO,test_scaffolds
COc1ccccc1OCCOc1cccc(O)c1,test_scaffolds
COc1cccc(OCCOc2cccc(O)c2)c1,test_scaffolds
COc1ccc(OCCOc2cccc(O)c2)cc1,test_scaffolds
COc1ccccc1NCC(=O)NCc1ccco1,test_scaffolds
COc1cccc(NCC(=O)NCc2ccco2)c1,test_scaffolds
CC(O)(CNCc1ccncc1)c1ccc(F)cc1,test_scaffolds
OC(CCC1OCCO1)c1c(F)cccc1Cl,test_scaffolds
Cc1ccc(N)cc1OCCOc1ccccc1F,test_scaffolds
Cc1ccc(N)cc1OCCOc1cccc(F)c1,test_scaffolds
Cc1ccc(N)cc1OCCOc1ccc(F)cc1,test_scaffolds
Cc1ccccc1OCCC(=O)N1CCC(=O)CC1,test_scaffolds
Cc1ccc(OCCC(=O)N2CCC(=O)CC2)cc1,test_scaffolds
CCN(Cc1ccccc1)CC(O)c1cccs1,test_scaffolds
CN(Cc1ccccc1)CC(C)(O)c1cccs1,test_scaffolds
CCc1ccc(NCC(=O)NCC2CCCO2)cc1,test_scaffolds
Cc1cc(C)cc(NCC(=O)NCC2CCCO2)c1,test_scaffolds
Cc1ccc(NCC(=O)NCC2CCCO2)c(C)c1,test_scaffolds
Cc1ccc(NCC(=O)NCC2CCCO2)cc1C,test_scaffolds
Cc1cccc(NCC(=O)NCC2CCCO2)c1C,test_scaffolds
Cc1ccc(C)c(NCC(=O)NCC2CCCO2)c1,test_scaffolds
Cc1ccccc1NC(C)C(=O)NCC1CCCO1,test_scaffolds
Cc1cccc(NC(C)C(=O)NCC2CCCO2)c1,test_scaffolds
Cc1ccc(NC(C)C(=O)NCC2CCCO2)cc1,test_scaffolds
Cc1ccc(CCC(=O)NCC2CCCO2)cc1N,test_scaffolds
COc1ccccc1-c1nc(NC(C)C)sc1C,test_scaffolds
Cc1c(Cl)cccc1NCC(O)c1cccnc1,test_scaffolds
Cc1ccc(Cl)cc1NCC(O)c1cccnc1,test_scaffolds
Cc1cc(Cl)ccc1NCC(O)c1cccnc1,test_scaffolds
Cc1ccc(NCC(O)c2cccnc2)cc1Cl,test_scaffolds
Cc1c(Cl)cccc1NCC(O)c1ccncc1,test_scaffolds
Cc1ccc(Cl)cc1NCC(O)c1ccncc1,test_scaffolds
Cc1cc(Cl)ccc1NCC(O)c1ccncc1,test_scaffolds
Cc1ccc(NCC(O)c2ccncc2)cc1Cl,test_scaffolds
OC(CNCc1ccncc1)c1ccccc1Cl,test_scaffolds
OC(CNCc1ccncc1)c1cccc(Cl)c1,test_scaffolds
OC(CNCc1ccncc1)c1ccc(Cl)cc1,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N1CCCCC1CO,test_scaffolds
Nc1ccc(SCCOc2ccccc2F)cc1,test_scaffolds
Nc1ccc(SCCOc2cccc(F)c2)cc1,test_scaffolds
Nc1ccc(SCCOc2ccc(F)cc2)cc1,test_scaffolds
CCc1ccccc1OCC(=O)N1CCC(O)CC1,test_scaffolds
CCc1cccc(OCC(=O)N2CCC(O)CC2)c1,test_scaffolds
CCc1ccc(OCC(=O)N2CCC(O)CC2)cc1,test_scaffolds
Cc1cccc(C)c1OCC(=O)N1CCC(O)CC1,test_scaffolds
Cc1ccc(C)c(OCC(=O)N2CCC(O)CC2)c1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(O)CC2)c(C)c1,test_scaffolds
Cc1cccc(OCC(=O)N2CCC(O)CC2)c1C,test_scaffolds
Cc1cc(C)cc(OCC(=O)N2CCC(O)CC2)c1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(O)CC2)cc1C,test_scaffolds
Cc1ccccc1OC(C)C(=O)N1CCC(O)CC1,test_scaffolds
Cc1cccc(OC(C)C(=O)N2CCC(O)CC2)c1,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCC(O)CC2)cc1,test_scaffolds
Cc1ccc(OCC(=O)N2CCCCC2CO)cc1,test_scaffolds
COc1ccc(-c2nc(CCO)sc2C)cc1C,test_scaffolds
COc1ccc(C)cc1-c1nc(CCO)sc1C,test_scaffolds
Nc1cccc(OCCOc2cccc(Cl)c2)c1,test_scaffolds
COc1ccccc1NCC(=O)NCC1CCCO1,test_scaffolds
COc1cccc(NCC(=O)NCC2CCCO2)c1,test_scaffolds
CCN(c1ccccc1)c1nc(C#N)cc(C2CC2)n1,test_scaffolds
CNc1nc(-c2ccc(OC)c(OC)c2)c(C)s1,test_scaffolds
CNc1nc(-c2cc(OC)ccc2OC)c(C)s1,test_scaffolds
CC(C)(C)c1ccc(C(O)CCC2OCCO2)cc1,test_scaffolds
Nc1cccc(OCCOc2ccc(F)cc2F)c1,test_scaffolds
Nc1cccc(OCCOc2ccc(F)c(F)c2)c1,test_scaffolds
Nc1ccccc1OCCOc1ccc(F)cc1F,test_scaffolds
Nc1ccccc1OCCOc1ccc(F)c(F)c1,test_scaffolds
O=C1CCN(C(=O)CCOc2ccccc2F)CC1,test_scaffolds
O=C1CCN(C(=O)CCOc2cccc(F)c2)CC1,test_scaffolds
O=C1CCN(C(=O)CCOc2ccc(F)cc2)CC1,test_scaffolds
COc1cccc(OCC(=O)N2CCC(O)CC2)c1,test_scaffolds
COc1ccc(OCC(=O)N2CCC(O)CC2)cc1,test_scaffolds
COc1ccc(-c2csc(CCO)n2)cc1OC,test_scaffolds
COc1ccc(OC)c(-c2csc(CCO)n2)c1,test_scaffolds
Oc1cccc(OCCOc2ccc(F)cc2F)c1,test_scaffolds
Oc1cccc(OCCOc2ccc(F)c(F)c2)c1,test_scaffolds
CC(Nc1ccccc1F)C(=O)NCC1CCCO1,test_scaffolds
CC(Nc1cccc(F)c1)C(=O)NCC1CCCO1,test_scaffolds
CC(Nc1ccc(F)cc1)C(=O)NCC1CCCO1,test_scaffolds
CS(=O)(=O)N(Cc1ccco1)c1cccc(N)c1,test_scaffolds
OC(CNc1ccc(F)c(Cl)c1)c1cccnc1,test_scaffolds
OC(CNc1ccc(F)c(Cl)c1)c1ccncc1,test_scaffolds
CC(Oc1ccccc1F)C(=O)N1CCC(O)CC1,test_scaffolds
CC(Oc1cccc(F)c1)C(=O)N1CCC(O)CC1,test_scaffolds
CC(Oc1ccc(F)cc1)C(=O)N1CCC(O)CC1,test_scaffolds
CC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
N#Cc1cc(-c2ccc(F)cc2)nc(N2CCCC2)n1,test_scaffolds
COc1ccc(C(O)CCC2OCCO2)cc1OC,test_scaffolds
COc1ccc(OC)c(C(O)CCC2OCCO2)c1,test_scaffolds
COc1ccc(C(O)CCC2OCCO2)c(OC)c1,test_scaffolds
O=C(CNc1ccccc1Cl)NCC1CCCO1,test_scaffolds
O=C(CNc1cccc(Cl)c1)NCC1CCCO1,test_scaffolds
CN(C)c1ccc(-c2nn(C)c3ccccc23)cc1,test_scaffolds
COc1ccc(OC)c(N2C(=O)Cc3ccccc32)c1,test_scaffolds
COc1ccc(N2C(=O)Cc3ccccc32)c(OC)c1,test_scaffolds
COc1ccc(N2C(=O)Cc3ccccc32)cc1OC,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCC(C#N)CC1,test_scaffolds
O=C1CCN(CCOc2ccc3ccccc3c2)CC1,test_scaffolds
O=S(=O)(c1ccc(CCCO)cc1)N1CCCC1,test_scaffolds
CCCNC(=O)c1sc2nc(C(F)(F)F)cc(C)c2c1N,test_scaffolds
COCCNC(=O)c1sc2nc(C(F)(F)F)cc(C)c2c1N,test_scaffolds
C=CCNC(=O)c1sc2nc(C(F)(F)F)cc(C)c2c1N,test_scaffolds
COCCCNC(=O)c1sc2nc(C(F)(F)F)cc(C)c2c1N,test_scaffolds
Cc1ccc(C(CNCc2ccncc2)N(C)C)cc1,test_scaffolds
O=C(COc1ccccc1Cl)N1CCC(O)CC1,test_scaffolds
O=C(COc1cccc(Cl)c1)N1CCC(O)CC1,test_scaffolds
Nc1cc(C(=O)N2CCCc3ccccc32)ccc1F,test_scaffolds
CC(C)(C)c1ccc(NCC(O)c2cccnc2)cc1,test_scaffolds
CC(C)(C)c1ccc(NCC(O)c2ccncc2)cc1,test_scaffolds
CC(C)c1ccc(C(O)CNCc2ccncc2)cc1,test_scaffolds
CCc1ccc(C(C)(O)CNCc2ccncc2)cc1,test_scaffolds
Cc1ccc(C(C)(O)CNCc2ccncc2)cc1C,test_scaffolds
Cc1ccc(C)c(C(C)(O)CNCc2ccncc2)c1,test_scaffolds
O=C(COc1ccc(F)cc1F)N1CCC(O)CC1,test_scaffolds
O=C(COc1ccc(F)c(F)c1)N1CCC(O)CC1,test_scaffolds
CC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
OC(CNCc1ccccn1)c1ccc2c(c1)OCO2,test_scaffolds
OC(CNCc1cccnc1)c1ccc2c(c1)OCO2,test_scaffolds
CC(NC(=O)Cc1ccc(F)cc1)c1ccc(N)cc1,test_scaffolds
COc1ccc(OC)c(CCNCc2ccncc2)c1,test_scaffolds
CCOc1ccccc1C(O)CNCc1ccncc1,test_scaffolds
CCOc1cccc(C(O)CNCc2ccncc2)c1,test_scaffolds
CCOc1ccc(C(O)CNCc2ccncc2)cc1,test_scaffolds
COc1ccc(C(C)(O)CNCc2ccncc2)cc1,test_scaffolds
COc1ccccc1C(C)(O)CNCc1ccncc1,test_scaffolds
O=C(Cc1ccc(F)cc1)NC(CO)c1ccccc1,test_scaffolds
CCOc1ccccc1OCCOc1cccc(N)c1,test_scaffolds
CCOc1cccc(OCCOc2cccc(N)c2)c1,test_scaffolds
CCOc1ccc(OCCOc2cccc(N)c2)cc1,test_scaffolds
COc1cc(C)ccc1OCCOc1cccc(N)c1,test_scaffolds
COc1cc(C)ccc1OCCOc1ccccc1N,test_scaffolds
COc1ccccc1OCCOc1ccc(C)cc1N,test_scaffolds
COc1ccccc1OCCOc1cc(C)ccc1N,test_scaffolds
COc1ccccc1OCCOc1cc(N)ccc1C,test_scaffolds
COc1cccc(OCCOc2cc(N)ccc2C)c1,test_scaffolds
COc1ccc(OCCOc2cc(N)ccc2C)cc1,test_scaffolds
COc1ccccc1OCCOc1ccc(C)c(N)c1,test_scaffolds
COc1ccccc1OCCOc1ccc(N)c(C)c1,test_scaffolds
CCOc1ccccc1OCCOc1cccc(O)c1,test_scaffolds
COc1cc(C)ccc1OCCOc1cccc(O)c1,test_scaffolds
COc1ccc(OC)c(NCC(O)c2cccnc2)c1,test_scaffolds
COc1ccc(OC)c(NCC(O)c2ccncc2)c1,test_scaffolds
COc1ccccc1OCC(=O)N1CCC(C#N)CC1,test_scaffolds
Cc1cc(C(C)(O)CNCc2ccncc2)ccc1F,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCC(CO)CC1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCCC(CO)C1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCCCC1CO,test_scaffolds
CCc1ccccc1OCCC(=O)N1CCC(=O)CC1,test_scaffolds
CCc1cccc(OCCC(=O)N2CCC(=O)CC2)c1,test_scaffolds
CCc1ccc(OCCC(=O)N2CCC(=O)CC2)cc1,test_scaffolds
Cc1cccc(C)c1OCCC(=O)N1CCC(=O)CC1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)N2CCC(=O)CC2)c1,test_scaffolds
Cc1ccc(OCCC(=O)N2CCC(=O)CC2)c(C)c1,test_scaffolds
Cc1cccc(OCCC(=O)N2CCC(=O)CC2)c1C,test_scaffolds
Cc1cc(C)cc(OCCC(=O)N2CCC(=O)CC2)c1,test_scaffolds
Cc1ccc(OCCC(=O)N2CCC(=O)CC2)cc1C,test_scaffolds
COc1ccccc1OCCSc1ccc(N)cc1,test_scaffolds
COc1cccc(OCCSc2ccc(N)cc2)c1,test_scaffolds
COc1ccc(OCCSc2ccc(N)cc2)cc1,test_scaffolds
Nc1ccc(S(=O)(=O)CCCc2ccccc2)cc1,test_scaffolds
CCN(Cc1ccccc1)CC(C)(O)c1cccs1,test_scaffolds
N#Cc1cc(C2CC2)nc(N2CCc3ccccc3C2)n1,test_scaffolds
Nc1cccc(NS(=O)(=O)CCc2ccccc2)c1,test_scaffolds
CC(C)c1ccc(NCC(=O)NCC2CCCO2)cc1,test_scaffolds
CCc1ccc(NC(C)C(=O)NCC2CCCO2)cc1,test_scaffolds
Cc1cc(C)cc(NC(C)C(=O)NCC2CCCO2)c1,test_scaffolds
Cc1ccc(NC(C)C(=O)NCC2CCCO2)c(C)c1,test_scaffolds
Cc1ccc(NC(C)C(=O)NCC2CCCO2)cc1C,test_scaffolds
Cc1cccc(NC(C)C(=O)NCC2CCCO2)c1C,test_scaffolds
Cc1ccc(C)c(NC(C)C(=O)NCC2CCCO2)c1,test_scaffolds
CC(O)(CNCc1ccncc1)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(OCCOc2ccccc2F)c(N)c1,test_scaffolds
COc1ccc(OCCOc2cccc(F)c2)c(N)c1,test_scaffolds
COc1ccc(OCCOc2ccc(F)cc2)c(N)c1,test_scaffolds
COc1ccccc1OCCC(=O)N1CCC(=O)CC1,test_scaffolds
COc1cccc(OCCC(=O)N2CCC(=O)CC2)c1,test_scaffolds
COc1ccc(OCCC(=O)N2CCC(=O)CC2)cc1,test_scaffolds
CC(C)c1ccccc1OCC(=O)N1CCC(O)CC1,test_scaffolds
CC(C)c1cccc(OCC(=O)N2CCC(O)CC2)c1,test_scaffolds
CC(C)c1ccc(OCC(=O)N2CCC(O)CC2)cc1,test_scaffolds
Cc1ccc(C)c(OCC(=O)N2CCC(O)CC2)c1C,test_scaffolds
Cc1cc(C)c(OCC(=O)N2CCC(O)CC2)cc1C,test_scaffolds
Cc1cc(C)c(OCC(=O)N2CCC(O)CC2)c(C)c1,test_scaffolds
CCc1ccccc1OC(C)C(=O)N1CCC(O)CC1,test_scaffolds
CCc1cccc(OC(C)C(=O)N2CCC(O)CC2)c1,test_scaffolds
CCc1ccc(OC(C)C(=O)N2CCC(O)CC2)cc1,test_scaffolds
Cc1cccc(C)c1OC(C)C(=O)N1CCC(O)CC1,test_scaffolds
Cc1ccc(C)c(OC(C)C(=O)N2CCC(O)CC2)c1,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCC(O)CC2)c(C)c1,test_scaffolds
Cc1cccc(OC(C)C(=O)N2CCC(O)CC2)c1C,test_scaffolds
Cc1cc(C)cc(OC(C)C(=O)N2CCC(O)CC2)c1,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCC(O)CC2)cc1C,test_scaffolds
COc1ccccc1NC(C)C(=O)NCC1CCCO1,test_scaffolds
COc1cccc(NC(C)C(=O)NCC2CCCO2)c1,test_scaffolds
COc1ccc(CCC(=O)NCC2CCCO2)cc1N,test_scaffolds
CC(=O)c1cn(CC(=O)Nc2ccc(C(N)=O)cc2)c2ccccc12,test_scaffolds
Cn1cc(C(=O)NCCNC(=O)c2cccnc2)c2ccccc21,test_scaffolds
O=C1NC(CC(=O)N2CCc3ccccc3C2)C(O)=Nc2ccccc21,test_scaffolds
Cn1cc(C(=O)NCCNC(=O)c2ccccn2)c2ccccc21,test_scaffolds
COc1cccc2ccn(CC(=O)NCC(O)c3ccccc3)c12,test_scaffolds
COc1cccc2ccn(CC(=O)NCc3cccnc3)c12,test_scaffolds
NC(=O)c1ccc(NC(=O)Cn2ccc3ccccc32)cc1,test_scaffolds
COC(=O)CNC(=O)c1cc(C(C)C)nc2ccccc12,test_scaffolds
COc1cccc2ccn(CC(=O)NCCc3c[nH]c4ccccc34)c12,test_scaffolds
O=C(Cn1ccc2ccccc21)NCCc1c[nH]c2ccccc12,test_scaffolds
O=C(CC1NC(=O)c2ccccc2N=C1O)NCC1CCCO1,test_scaffolds
CN1CCN(C(=O)Cn2ccc3cc(Br)ccc32)CC1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)N1CCN(C)CC1,test_scaffolds
CN1CCN(C(=O)Cn2ccc3ccccc32)CC1,test_scaffolds
COc1ccc(Cl)cc1NCC(O)c1cccnc1,test_scaffolds
COc1ccc(Cl)cc1NCC(O)c1ccncc1,test_scaffolds
N#CC1CCN(C(=O)COc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1ccc(N)cc1OCCOc1ccc(F)cc1F,test_scaffolds
Cc1ccc(N)cc1OCCOc1ccc(F)c(F)c1,test_scaffolds
CCOc1ccccc1OCC(=O)N1CCC(O)CC1,test_scaffolds
CCOc1cccc(OCC(=O)N2CCC(O)CC2)c1,test_scaffolds
CCOc1ccc(OCC(=O)N2CCC(O)CC2)cc1,test_scaffolds
COc1cc(C)ccc1OCC(=O)N1CCC(O)CC1,test_scaffolds
COc1ccccc1OC(C)C(=O)N1CCC(O)CC1,test_scaffolds
COc1cccc(OC(C)C(=O)N2CCC(O)CC2)c1,test_scaffolds
COc1ccc(OC(C)C(=O)N2CCC(O)CC2)cc1,test_scaffolds
COc1ccccc1OCC(=O)N1CCCCC1CO,test_scaffolds
Cc1cc(C#N)nc(N2CCN(c3ccccc3)CC2)n1,test_scaffolds
COc1ccc(-c2nc(CCO)sc2C)cc1OC,test_scaffolds
COc1ccc(OC)c(-c2nc(CCO)sc2C)c1,test_scaffolds
COc1ccc(-c2cc(C#N)nc(N3CCCC3)n2)cc1,test_scaffolds
COc1ccccc1-c1cc(C#N)nc(N2CCCC2)n1,test_scaffolds
COc1cccc(-c2cc(C#N)nc(N3CCCC3)n2)c1,test_scaffolds
OC(CNCc1ccncc1)c1c(F)cccc1Cl,test_scaffolds
CCC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(C)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Nc1cccc(OCCOc2ccc(F)cc2Cl)c1,test_scaffolds
O=C1CCN(C(=O)CCOc2ccccc2Cl)CC1,test_scaffolds
O=C1CCN(C(=O)CCOc2cccc(Cl)c2)CC1,test_scaffolds
O=C1CCN(C(=O)CCOc2ccc(Cl)cc2)CC1,test_scaffolds
CN(C)c1nc(C#N)cc(-c2ccc3c(c2)OCCO3)n1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(-c2cccc(N)c2)s1,test_scaffolds
CC(Nc1ccccc1Cl)C(=O)NCC1CCCO1,test_scaffolds
CC(Nc1cccc(Cl)c1)C(=O)NCC1CCCO1,test_scaffolds
CC(Nc1ccc(Cl)cc1)C(=O)NCC1CCCO1,test_scaffolds
O=C1CCN(C(=O)CCOc2ccc(F)cc2F)CC1,test_scaffolds
O=C1CCN(C(=O)CCOc2ccc(F)c(F)c2)CC1,test_scaffolds
OC(CN1CCc2ccccc21)c1ccc2c(c1)OCO2,test_scaffolds
COc1ccc(C(C)=O)cc1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1cc(Cl)ccc1OCC(=O)N1CCC(O)CC1,test_scaffolds
Cc1cc(OCC(=O)N2CCC(O)CC2)ccc1Cl,test_scaffolds
Cc1ccc(Cl)c(OCC(=O)N2CCC(O)CC2)c1,test_scaffolds
CC(Oc1ccccc1Cl)C(=O)N1CCC(O)CC1,test_scaffolds
CC(Oc1cccc(Cl)c1)C(=O)N1CCC(O)CC1,test_scaffolds
CC(Oc1ccc(Cl)cc1)C(=O)N1CCC(O)CC1,test_scaffolds
O=C(COc1ccc(Cl)cc1)N1CCCCC1CO,test_scaffolds
OCCc1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccc(N)cc2)cc1,test_scaffolds
CC(C)(C)c1ccc(C(O)CNCc2ccncc2)cc1,test_scaffolds
CC(C)c1ccc(C(C)(O)CNCc2ccncc2)cc1,test_scaffolds
CC(Oc1ccc(F)cc1F)C(=O)N1CCC(O)CC1,test_scaffolds
CC(Oc1ccc(F)c(F)c1)C(=O)N1CCC(O)CC1,test_scaffolds
CCC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
OC(CNCc1ccccc1)c1ccc2c(c1)OCCO2,test_scaffolds
COc1ccc(CC(=O)NC(CO)c2ccccc2)cc1,test_scaffolds
COc1ccc(C(C)(O)CNCc2ccncc2)cc1C,test_scaffolds
COc1ccc(C)cc1C(C)(O)CNCc1ccncc1,test_scaffolds
O=C(CNc1ccc(F)c(Cl)c1)NCC1CCCO1,test_scaffolds
OC(CCC1OCCO1)c1cccc(Br)c1,test_scaffolds
OC(CCC1OCCO1)c1ccc(Br)cc1,test_scaffolds
CCOc1ccccc1OCCOc1cc(N)ccc1C,test_scaffolds
COc1cc(C)ccc1OCCOc1cc(N)ccc1C,test_scaffolds
O=C(COc1ccc(F)cc1Cl)N1CCC(O)CC1,test_scaffolds
CC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COc1ccc(C(O)CNCc2ccncc2)cc1OC,test_scaffolds
COc1ccc(OC)c(C(O)CNCc2ccncc2)c1,test_scaffolds
COc1ccc(C(O)CNCc2ccncc2)c(OC)c1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCCCC1CCO,test_scaffolds
CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(N)cc1,test_scaffolds
COc1cccc(OC)c1OCCOc1cccc(N)c1,test_scaffolds
COc1cccc(OCCOc2cccc(N)c2)c1OC,test_scaffolds
COc1cc(OC)cc(OCCOc2cccc(N)c2)c1,test_scaffolds
COc1cccc(OC)c1OCCOc1ccccc1N,test_scaffolds
COc1cccc(OCCOc2ccccc2N)c1OC,test_scaffolds
COc1cc(OC)cc(OCCOc2ccccc2N)c1,test_scaffolds
COc1ccc(OCCOc2ccccc2OC)c(N)c1,test_scaffolds
COc1cccc(OCCOc2ccc(OC)cc2N)c1,test_scaffolds
COc1ccc(OCCOc2ccc(OC)cc2N)cc1,test_scaffolds
CC(C)c1ccccc1OCCC(=O)N1CCC(=O)CC1,test_scaffolds
CC(C)c1cccc(OCCC(=O)N2CCC(=O)CC2)c1,test_scaffolds
CC(C)c1ccc(OCCC(=O)N2CCC(=O)CC2)cc1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)N2CCC(=O)CC2)c1C,test_scaffolds
Cc1cc(C)c(OCCC(=O)N2CCC(=O)CC2)cc1C,test_scaffolds
Cc1cc(C)c(OCCC(=O)N2CCC(=O)CC2)c(C)c1,test_scaffolds
CCOc1ccccc1OCCSc1ccc(N)cc1,test_scaffolds
COc1cc(C)ccc1OCCSc1ccc(N)cc1,test_scaffolds
Cc1ccc(-c2cc(C(=O)NCCCN3CCCC3=O)n[nH]2)cc1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)NC(CO)c1ccccc1,test_scaffolds
COc1cccc(OC)c1OCCOc1cccc(O)c1,test_scaffolds
COc1cccc(OCCOc2cccc(O)c2)c1OC,test_scaffolds
COc1cc(OC)cc(OCCOc2cccc(O)c2)c1,test_scaffolds
Cc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N,test_scaffolds
Cc1csc(CNC(=O)c2cc(C3CC3)nc3c2c(=O)[nH]n3C)n1,test_scaffolds
Nc1ccc2c(c1)CN(Cc1c(F)cccc1Cl)CC2,test_scaffolds
Cn1[nH]c(=O)c2c(C(=O)NC3CCCCC3)cc(C3CC3)nc21,test_scaffolds
CCOc1ccccc1OCCC(=O)N1CCC(=O)CC1,test_scaffolds
CCOc1cccc(OCCC(=O)N2CCC(=O)CC2)c1,test_scaffolds
CCOc1ccc(OCCC(=O)N2CCC(=O)CC2)cc1,test_scaffolds
COc1cc(C)ccc1OCCC(=O)N1CCC(=O)CC1,test_scaffolds
CC(C)(C)c1ccccc1OCC(=O)N1CCC(O)CC1,test_scaffolds
CC(C)(C)c1cccc(OCC(=O)N2CCC(O)CC2)c1,test_scaffolds
CC(C)(C)c1ccc(OCC(=O)N2CCC(O)CC2)cc1,test_scaffolds
CC(Oc1ccccc1C(C)C)C(=O)N1CCC(O)CC1,test_scaffolds
CC(Oc1cccc(C(C)C)c1)C(=O)N1CCC(O)CC1,test_scaffolds
CC(Oc1ccc(C(C)C)cc1)C(=O)N1CCC(O)CC1,test_scaffolds
Cc1ccc(C)c(OC(C)C(=O)N2CCC(O)CC2)c1C,test_scaffolds
Cc1cc(C)c(OC(C)C(=O)N2CCC(O)CC2)cc1C,test_scaffolds
Cc1cc(C)c(OC(C)C(=O)N2CCC(O)CC2)c(C)c1,test_scaffolds
COc1ccc(-c2nc(NC(C)C)sc2C)cc1OC,test_scaffolds
COc1ccc(OC)c(-c2nc(NC(C)C)sc2C)c1,test_scaffolds
CN1CC(C(=O)Nc2ccccc2N2CCCCC2)CC1=O,test_scaffolds
COc1cc(Cl)c(C)cc1NCC(O)c1cccnc1,test_scaffolds
COc1cc(Cl)c(C)cc1NCC(O)c1ccncc1,test_scaffolds
OC(CNc1ccc(Br)cc1)c1cccnc1,test_scaffolds
OC(CNc1ccccc1Br)c1cccnc1,test_scaffolds
OC(CNc1cccc(Br)c1)c1cccnc1,test_scaffolds
OC(CNc1ccc(Br)cc1)c1ccncc1,test_scaffolds
OC(CNc1ccccc1Br)c1ccncc1,test_scaffolds
OC(CNc1cccc(Br)c1)c1ccncc1,test_scaffolds
CCOc1ccccc1OC(C)C(=O)N1CCC(O)CC1,test_scaffolds
CCOc1cccc(OC(C)C(=O)N2CCC(O)CC2)c1,test_scaffolds
CCOc1ccc(OC(C)C(=O)N2CCC(O)CC2)cc1,test_scaffolds
COc1cc(C)ccc1OC(C)C(=O)N1CCC(O)CC1,test_scaffolds
CC(NC(=O)Cc1c[nH]c2ccccc12)c1ccc(N)cc1,test_scaffolds
COc1ccccc1OCCOc1ccc(Cl)cc1N,test_scaffolds
COc1ccccc1OCCOc1ccc(Cl)c(N)c1,test_scaffolds
Nc1cc(NS(=O)(=O)CCc2ccccc2)ccc1F,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NC(CO)c1ccccc1,test_scaffolds
Nc1ccc2c(c1)N(CCOc1ccc3c(c1)CCC3)CC2,test_scaffolds
COc1ccc(OCCOc2ccc(F)cc2F)c(N)c1,test_scaffolds
COc1ccc(OCCOc2ccc(F)c(F)c2)c(N)c1,test_scaffolds
COc1cccc(OC)c1OCC(=O)N1CCC(O)CC1,test_scaffolds
COc1cccc(OCC(=O)N2CCC(O)CC2)c1OC,test_scaffolds
COc1cc(OC)cc(OCC(=O)N2CCC(O)CC2)c1,test_scaffolds
Cc1ccc(C(=O)C(C)C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1cc(Cl)ccc1OCCC(=O)N1CCC(=O)CC1,test_scaffolds
Cc1cc(OCCC(=O)N2CCC(=O)CC2)ccc1Cl,test_scaffolds
Cc1ccc(Cl)c(OCCC(=O)N2CCC(=O)CC2)c1,test_scaffolds
CCOc1ccc(C(O)CCC(=O)Nc2ccc(C)cc2)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)COc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OCCOc2ccccc2C#N)cc1,test_scaffolds
Cc1nnc(SCc2ccc(-n3cccn3)cc2)n1N,test_scaffolds
CC(O)(CNCc1ccncc1)c1ccc2c(c1)CCCC2,test_scaffolds
CC(Nc1ccc(F)c(Cl)c1)C(=O)NCc1ccco1,test_scaffolds
Cc1cc(C#N)nc(N2CCN(c3ccc(F)cc3)CC2)n1,test_scaffolds
Cc1cc(COC(=O)C(O)(c2ccccc2)c2ccccc2)on1,test_scaffolds
CCC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1cc(CSc2nnc(-c3ccoc3C)o2)on1,test_scaffolds
Cc1cc(OCC(=O)N2CCC(O)CC2)cc(C)c1Cl,test_scaffolds
Cc1cc(Cl)ccc1OC(C)C(=O)N1CCC(O)CC1,test_scaffolds
Cc1cc(OC(C)C(=O)N2CCC(O)CC2)ccc1Cl,test_scaffolds
Cc1ccc(Cl)c(OC(C)C(=O)N2CCC(O)CC2)c1,test_scaffolds
Cc1sc(CCO)nc1-c1ccc(Br)cc1,test_scaffolds
COc1cc(C(O)CCC2OCCO2)cc(OC)c1OC,test_scaffolds
CC(C)(C)c1ccc(C(C)(O)CNCc2ccncc2)cc1,test_scaffolds
CC(C)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(NCC(O)c1ccc2c(c1)OCCO2)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)CC(O)c1ccc2c(c1)OCCO2,test_scaffolds
O=C1CCN(C(=O)CCOc2ccc(F)cc2Cl)CC1,test_scaffolds
CC(Nc1ccc(F)c(Cl)c1)C(=O)NCC1CCCO1,test_scaffolds
O=C1CCN(C(=O)CCOc2cccc3c2CCCC3)CC1,test_scaffolds
CC(Oc1ccc(F)cc1Cl)C(=O)N1CCC(O)CC1,test_scaffolds
CCC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COc1ccc(C(C)(O)CNCc2ccncc2)cc1OC,test_scaffolds
COc1ccc(OC)c(C(C)(O)CNCc2ccncc2)c1,test_scaffolds
N#Cc1cc(-c2ccc3c(c2)OCCO3)n(-c2ccccc2)n1,test_scaffolds
COc1cccc(OC)c1OCCOc1ccc(C)cc1N,test_scaffolds
COc1cccc(OCCOc2ccc(C)cc2N)c1OC,test_scaffolds
COc1cccc(OC)c1OCCOc1cc(C)ccc1N,test_scaffolds
COc1cccc(OCCOc2cc(C)ccc2N)c1OC,test_scaffolds
COc1ccc(OCCOc2ccc(C)cc2OC)c(N)c1,test_scaffolds
COc1cccc(OC)c1OCCOc1cc(N)ccc1C,test_scaffolds
COc1cccc(OCCOc2cc(N)ccc2C)c1OC,test_scaffolds
COc1cc(OC)cc(OCCOc2cc(N)ccc2C)c1,test_scaffolds
COc1cccc(OC)c1OCCOc1ccc(C)c(N)c1,test_scaffolds
COc1cccc(OCCOc2ccc(C)c(N)c2)c1OC,test_scaffolds
COc1cccc(OC)c1OCCOc1ccc(N)c(C)c1,test_scaffolds
COc1cccc(OCCOc2ccc(N)c(C)c2)c1OC,test_scaffolds
CC(C)(C)c1ccccc1OCCC(=O)N1CCC(=O)CC1,test_scaffolds
CC(C)(C)c1cccc(OCCC(=O)N2CCC(=O)CC2)c1,test_scaffolds
CC(C)(C)c1ccc(OCCC(=O)N2CCC(=O)CC2)cc1,test_scaffolds
CC(C)CNC(=O)c1ccccc1SCc1ccco1,test_scaffolds
Clc1cccc(CCNCc2ccc3c(c2)OCCO3)c1,test_scaffolds
O=C(COc1c(Cl)cccc1Cl)N1CCC(O)CC1,test_scaffolds
O=C(COc1cc(Cl)ccc1Cl)N1CCC(O)CC1,test_scaffolds
O=C(COc1cccc(Cl)c1Cl)N1CCC(O)CC1,test_scaffolds
O=C(COc1cc(Cl)cc(Cl)c1)N1CCC(O)CC1,test_scaffolds
O=C(COc1ccc(Cl)c(Cl)c1)N1CCC(O)CC1,test_scaffolds
N#CC1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
CCc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N,test_scaffolds
Cc1ccc(N(C)S(=O)(=O)CCc2ccccc2)cc1N,test_scaffolds
CCOc1cc(C#N)ccc1OCC(=O)NC(C)c1cccs1,test_scaffolds
COc1cccc(OC)c1OCCSc1ccc(N)cc1,test_scaffolds
COc1cccc(OCCSc2ccc(N)cc2)c1OC,test_scaffolds
COc1cc(OC)cc(OCCSc2ccc(N)cc2)c1,test_scaffolds
O=C(CCn1nnc2ccccc2c1=O)NCCc1cccs1,test_scaffolds
CC(Oc1ccccc1C(C)(C)C)C(=O)N1CCC(O)CC1,test_scaffolds
CC(Oc1cccc(C(C)(C)C)c1)C(=O)N1CCC(O)CC1,test_scaffolds
CC(Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCC(O)CC1,test_scaffolds
CCC(CC)C(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N,test_scaffolds
Cc1ccc(NCC(O)c2cccnc2)cc1Br,test_scaffolds
Cc1ccc(NCC(O)c2cccnc2)c(Br)c1,test_scaffolds
Cc1cc(Br)ccc1NCC(O)c1cccnc1,test_scaffolds
Cc1cc(NCC(O)c2cccnc2)ccc1Br,test_scaffolds
Cc1ccc(NCC(O)c2ccncc2)cc1Br,test_scaffolds
Cc1ccc(NCC(O)c2ccncc2)c(Br)c1,test_scaffolds
Cc1cc(Br)ccc1NCC(O)c1ccncc1,test_scaffolds
Cc1cc(NCC(O)c2ccncc2)ccc1Br,test_scaffolds
OC(CNCc1ccncc1)c1cccc(Br)c1,test_scaffolds
OC(CNCc1ccncc1)c1ccc(Br)cc1,test_scaffolds
Nc1ccc2c(c1)CN(Cc1ccc(Cl)cc1Cl)CC2,test_scaffolds
Nc1ccc2c(c1)CN(Cc1c(Cl)cccc1Cl)CC2,test_scaffolds
COC1CN(C(c2ccccc2)c2ccccc2)C1,test_scaffolds
COc1cccc(OC)c1OCCC(=O)N1CCC(=O)CC1,test_scaffolds
COc1cccc(OCCC(=O)N2CCC(=O)CC2)c1OC,test_scaffolds
COc1cc(OC)cc(OCCC(=O)N2CCC(=O)CC2)c1,test_scaffolds
Nc1cccc(OCCOc2ccccc2Br)c1,test_scaffolds
CN(c1ccc(F)c(N)c1)S(=O)(=O)CCc1ccccc1,test_scaffolds
COc1cccc(OC)c1OC(C)C(=O)N1CCC(O)CC1,test_scaffolds
COc1cccc(OC(C)C(=O)N2CCC(O)CC2)c1OC,test_scaffolds
COc1cc(OC)cc(OC(C)C(=O)N2CCC(O)CC2)c1,test_scaffolds
COc1ccccc1N1CCN(c2nc(C)cc(C#N)n2)CC1,test_scaffolds
O=C(C(c1ccccc1)c1ccccc1)N1CCCCC1CO,test_scaffolds
Cc1cc(OCCC(=O)N2CCC(=O)CC2)cc(C)c1Cl,test_scaffolds
CCN(CC)c1nc(C#N)cc(-c2ccc3c(c2)OCCO3)n1,test_scaffolds
COc1ccc(-c2cc(C#N)nc(N3CCCC3)n2)cc1OC,test_scaffolds
COc1ccc(OC)c(-c2cc(C#N)nc(N3CCCC3)n2)c1,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(-c2cccc(N)c2)s1,test_scaffolds
Nc1cc(NS(=O)(=O)CCc2ccccc2)ccc1Cl,test_scaffolds
OC(CN1CCc2ccccc2C1)c1ccc2c(c1)OCCO2,test_scaffolds
COc1ccc(C(=O)C(C)C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
NS(=O)(=O)c1ccc(CCn2cnnn2)cc1,test_scaffolds
Cc1cc(OC(C)C(=O)N2CCC(O)CC2)cc(C)c1Cl,test_scaffolds
CN(CCO)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(O)CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
c1ccc(NCc2ccc(OCCN3CCOCC3)cc2)cc1,test_scaffolds
N#CC1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1,test_scaffolds
O=C(CNc1ccc(Br)cc1)NCC1CCCO1,test_scaffolds
CCN(Cc1ccccc1)CC(O)c1ccc2c(c1)OCCO2,test_scaffolds
CN(Cc1ccccc1)CC(C)(O)c1ccc2c(c1)OCCO2,test_scaffolds
O=C(COc1ccccc1Br)N1CCC(O)CC1,test_scaffolds
O=C(COc1cccc(Br)c1)N1CCC(O)CC1,test_scaffolds
O=C(COc1ccc(Br)cc1)N1CCC(O)CC1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccc(N)cc2)cc1OC,test_scaffolds
CCOC(=O)c1cnc2cc(Cl)ccc2c1N,test_scaffolds
NC(=O)c1ccc2cccc(Br)c2n1,test_scaffolds
O=C(Nc1ccc(-n2cccn2)cc1)c1ccoc1,test_scaffolds
O=C(CNC(=O)NCc1ccccc1)Nc1ccc(-n2cccn2)cc1,test_scaffolds
CS(=O)c1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1,test_scaffolds
Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)N2CCC2)c1,test_scaffolds
CCCN(C)C(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,test_scaffolds
COc1ccc(C2(c3ccc(OC)cc3)C(=O)Nc3ncccc32)cc1,test_scaffolds
O=C(NCCCOc1ccccc1F)c1cccc(-n2cnnn2)c1,test_scaffolds
Cc1cc2ncc(C(=O)NCCCOc3ccccc3F)c(C)n2n1,test_scaffolds
CCOc1ccc(-n2cnc3cc(N)ccc32)cc1,test_scaffolds
CC(C)CN1CCOC(CNC(=O)c2ccc3ccccc3n2)C1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)[nH]n2)cc1,test_scaffolds
CC(NC(=O)c1cc(C2CC2)on1)c1ccc2c(c1)OCCCO2,test_scaffolds
CC(NC(=O)Cn1cccnc1=O)c1ccc2c(c1)OCCCO2,test_scaffolds
CC(NC(=O)c1ccc(F)cc1)c1ccc2c(c1)OCCCO2,test_scaffolds
CCOc1ccc(C(=O)NCCCN2CC(C)OC(C)C2)cc1,test_scaffolds
COc1cc2c3c(c4c(c2cc1OC)C(=O)C4)CCCC3,test_scaffolds
CNC(=O)C1CCN(C(=O)c2cncn2-c2ccccc2)CC1,test_scaffolds
COc1ccc(C(NC(=O)CCC2CCCO2)c2nccn2C)cc1,test_scaffolds
O=C(NCCN1CCCCCC1=O)c1ccc(-n2cnnn2)cc1,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)NCCN1CCCCCC1=O,test_scaffolds
CCc1nnsc1C(=O)NCCN1CCCCCC1=O,test_scaffolds
Cc1cc(C(=O)NCCN2CCCCCC2=O)c(C)n1C1CC1,test_scaffolds
N#CC1(C(=O)NCCN2CCCCCC2=O)CCCC1,test_scaffolds
O=C(NCCN1CCCCCC1=O)c1cc(-c2ccco2)on1,test_scaffolds
Cc1cc(C(=O)NCCN2CCCCCC2=O)ccc1-n1cnnn1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(NCc1cccc(N2CCCC2=O)c1)c1cc(C2CC2)on1,test_scaffolds
COc1ncccc1C(=O)NCc1cccc(N2CCCC2=O)c1,test_scaffolds
CN1CCN(C(=O)c2ccc(N(C)C)nc2)C(c2ccccc2)C1,test_scaffolds
CC(=O)Nc1ccccc1OCCOc1cccc(F)c1,test_scaffolds
CC(C)C(Sc1n[nH]c(N)n1)C(=O)Nc1ccccc1Cl,test_scaffolds
Cn1ccnc1SCc1cc(-c2ccc(F)cc2)no1,test_scaffolds
Cc1cccc(-c2nc(Cn3cnc4ccccc4c3=O)no2)c1,test_scaffolds
O=C(Cc1noc(CSc2ccccn2)n1)NCc1ccccc1,test_scaffolds
Cc1cccc(-c2nc(Cn3ncc(Cl)c(Cl)c3=O)no2)c1,test_scaffolds
CC(=O)Nc1ccc(SCCOc2cccc(F)c2)cc1,test_scaffolds
Cc1cccc(-c2noc(Cn3nnc4ccccc4c3=O)n2)c1,test_scaffolds
Cc1ccc(-c2cc(Cn3nnc4ccccc4c3=O)on2)cc1,test_scaffolds
CCN(C(=O)Cn1cnc2c(cnn2C)c1=O)C1CC1,test_scaffolds
Cc1cccc(-c2nc(Cn3nc(C)c(C)c(C#N)c3=O)no2)c1,test_scaffolds
CCN(C(=O)Cn1nc(-c2cccs2)oc1=O)C1CC1,test_scaffolds
Cc1cccc(-c2noc(Cn3cnc(C#N)n3)n2)c1,test_scaffolds
O=C1CCCc2cc(C(=O)CSc3nccn3C3CC3)ccc2N1,test_scaffolds
CCN(C(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(F)cc1,test_scaffolds
O=C(NC1CCSc2ccccc21)c1cc(-c2cccs2)on1,test_scaffolds
COc1ncccc1C(=O)NC1CCSc2ccccc21,test_scaffolds
CN(C)c1ccc(C(=O)NC2CCSc3ccccc32)cn1,test_scaffolds
CC(c1nc2ccccc2s1)N(C)C(=O)c1ccc2cc[nH]c2c1,test_scaffolds
O=C(NCCc1cccnc1)c1ccccc1Cl,test_scaffolds
O=C(NCCc1cccnc1)c1cccc(Cl)c1,test_scaffolds
CNS(=O)(=O)c1cccc(C(=O)NCCc2cccnc2)c1,test_scaffolds
COc1ccc(Br)c(C(=O)NCCc2cccnc2)c1,test_scaffolds
O=C(NCCc1cccnc1)c1ccc2c(c1)CCC2,test_scaffolds
O=C(NCCc1cccnc1)c1cc(Cl)c2c(c1)OCO2,test_scaffolds
O=C(CN1C(=O)CCOc2ccccc21)NCCc1cccnc1,test_scaffolds
CNS(=O)(=O)c1ccc(C)c(C(=O)NCCc2cccnc2)c1,test_scaffolds
CCOc1ccccc1C(=O)NCCc1cccnc1,test_scaffolds
Cc1nc(C)c(C(=O)NCCc2cccnc2)s1,test_scaffolds
CSc1ccc(C)c(C(=O)NCCc2cccnc2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)C3(C#N)CCCC3)CC2)cc1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)Cc2cccc(F)c2)c1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)Cc2ccccc2C)c1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)Cc2c(C)nn(C)c2C)c1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)Cc2ccc(F)cc2)c1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)C2(C)CC2(Cl)Cl)c1,test_scaffolds
NC(=O)c1cccc(C(=O)NCc2cccc(Oc3ccccc3)c2)c1,test_scaffolds
Cc1occc1C(=O)NCCNC(=O)c1cccnc1,test_scaffolds
O=C(NCCNC(=O)c1cc(Cl)c[nH]1)c1cccnc1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)NCCNC(=O)c1cccnc1,test_scaffolds
O=C(NCCNC(=O)c1csc2c1CCCC2)c1cccnc1,test_scaffolds
O=C(NCCNC(=O)c1ccoc1)c1cccnc1,test_scaffolds
CC1CCc2c(C(=O)NCCNC(=O)c3cccnc3)csc2C1,test_scaffolds
O=C(Cn1nc2ccccn2c1=O)NCCNC(=O)c1cccnc1,test_scaffolds
N#Cc1cccc(C(=O)N2CCC(c3ccccc3)CC2)c1,test_scaffolds
O=C(c1cccc(-n2cnnn2)c1)N1CCC(c2ccccc2)CC1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)N1CCC(c2ccccc2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCC(c3ccccc3)CC2)c2c(C)noc2n1,test_scaffolds
Cc1cnc(C(=O)N2CCC(c3ccccc3)CC2)cn1,test_scaffolds
COc1cc(OC)cc(C(=O)N2CCC(c3ccccc3)CC2)c1,test_scaffolds
O=C(c1cnccn1)N1CCC(c2ccccc2)CC1,test_scaffolds
O=C(NCCCn1cccn1)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
CCN(C(=O)c1n[nH]c(=O)c2ccccc12)c1ccccc1,test_scaffolds
CC1CC1CNC(=O)c1ccc2c(c1)OCC(=O)N2,test_scaffolds
CC1CC1CNC(=O)CCn1c(=O)oc2ccccc21,test_scaffolds
CCc1nc2ccccc2n1CC(=O)NCC1CC1C,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NCC2CC2C)cc1C,test_scaffolds
CC1CC1CNC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
Cc1cc(CSc2nnc(-c3cccs3)n2N)on1,test_scaffolds
CC1CC1CNC(=O)c1ccc(-n2cccc2)cc1,test_scaffolds
CC1CC1CNC(=O)C1Cc2ccccc2C(=O)O1,test_scaffolds
CC1CC1CNC(=O)CCn1cnc2sccc2c1=O,test_scaffolds
Cc1sc2ncn(CCC(=O)NCC3CC3C)c(=O)c2c1C,test_scaffolds
Cc1ccc(Cl)c(OCC(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
Cc1nc(C)c2c(C)c(C(=O)NCC3CC3C)sc2n1,test_scaffolds
CC1CC1CNC(=O)c1csc(-c2ccco2)n1,test_scaffolds
CC1CC1CNC(=O)CCCc1nc2ccccc2[nH]1,test_scaffolds
CC1CC1CNC(=O)CCNC(=O)c1ccoc1,test_scaffolds
CC1CC1CNC(=O)c1ccc(S(=O)(=O)NC2CC2)o1,test_scaffolds
Cc1ccc(-c2nc(C(=O)NCC3CC3C)cs2)o1,test_scaffolds
CC1CC1CNC(=O)CCC(=O)c1ccc(Br)cc1,test_scaffolds
Cc1ccc(F)cc1S(=O)(=O)NC1CCOc2ccccc21,test_scaffolds
Cc1ccc(S(=O)(=O)NC2CCOc3ccccc32)cc1F,test_scaffolds
N#CC1(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)CCCC1,test_scaffolds
N#CC1(C(=O)N2CCN(Cc3ccsc3)CC2)CCCC1,test_scaffolds
CCN(CC)S(=O)(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
O=C1CCCCCN1CCNS(=O)(=O)c1cccc(F)c1,test_scaffolds
O=C1CCCCCN1CCNS(=O)(=O)c1ccc(F)cc1,test_scaffolds
O=C1CCCCCN1CCNS(=O)(=O)c1ccc(F)cc1F,test_scaffolds
CCOc1ccc(S(=O)(=O)NCCN2CCCCCC2=O)cc1,test_scaffolds
O=C1CCCCCN1CCNS(=O)(=O)c1ccccc1,test_scaffolds
N#Cc1ccc(S(=O)(=O)NCCN2CCCCCC2=O)cc1,test_scaffolds
N#Cc1cccc(S(=O)(=O)NCCN2CCCCCC2=O)c1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)NCCN2CCCCCC2=O)c1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)NCCN2CCCCCC2=O)cc1,test_scaffolds
O=C1CCCCCN1CCNS(=O)(=O)c1ccccc1F,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)NCCN1CCCCCC1=O,test_scaffolds
Cc1ccc(S(=O)(=O)NCCN2CCCCCC2=O)c(Cl)c1,test_scaffolds
Cc1ccc(F)cc1S(=O)(=O)NCCN1CCCCCC1=O,test_scaffolds
Cc1ccc(F)c(S(=O)(=O)NCCN2CCCCCC2=O)c1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCN2CCCCCC2=O)cc1F,test_scaffolds
COc1ccc(S(=O)(=O)NCCN2CCCCCC2=O)cc1C,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCC(=O)N1CCCCC1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(CC(=O)NC(C)C)cc1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)Nc1cccc(Cn2cccn2)c1,test_scaffolds
Cc1cnc(C(=O)Nc2cccc(Cn3cccn3)c2)cn1,test_scaffolds
O=C(Nc1cccc(Cn2cccn2)c1)c1cc2ccccc2[nH]1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCCNC(=O)c1cccnc1,test_scaffolds
Cc1cc(NC(=O)C2CCN(C(=O)c3ccc(C)s3)CC2)no1,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccccc1C(F)(F)F,test_scaffolds
CC1CC1CNS(=O)(=O)c1cccc(C(F)(F)F)c1,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccc(F)c(F)c1,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccc(F)cc1F,test_scaffolds
COc1ccc(S(=O)(=O)NCC2CC2C)cc1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)NCC2CC2C)cc1,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccc(Br)cc1,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccccc1Br,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccc(Cl)cc1F,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccc(C#N)cc1,test_scaffolds
CC1CC1CNS(=O)(=O)c1cccc(C#N)c1,test_scaffolds
CC1CC1CNS(=O)(=O)c1c(F)cccc1F,test_scaffolds
CC1CC1CNS(=O)(=O)c1cccc(Br)c1,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccccc1Cl,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccc(F)c(F)c1F,test_scaffolds
COc1ccc(S(=O)(=O)NCC2CC2C)cc1Br,test_scaffolds
CCOC(=O)c1ccc(S(=O)(=O)NCC2CC2C)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC2CC2C)c(C)c1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)NCC2CC2C)c1,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccc(F)c(Cl)c1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC2CC2C)cc1C,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCC2CC2C)c1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)NCC2CC2C)cc1,test_scaffolds
CC1CC1CNS(=O)(=O)c1cccc(Cl)c1,test_scaffolds
CC(=O)Nc1ccc(C)c(S(=O)(=O)NCC2CC2C)c1,test_scaffolds
Cc1cc(S(=O)(=O)NCC2CC2C)c(C)s1,test_scaffolds
CC1CC1CNS(=O)(=O)c1cc(F)ccc1F,test_scaffolds
CCc1ccc(S(=O)(=O)NCC2CC2C)cc1,test_scaffolds
COc1ccc(S(=O)(=O)NCC2CC2C)cc1OC,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)NCC2CC2C)c1,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccc(C(F)(F)F)cc1,test_scaffolds
COc1ccc(Br)cc1S(=O)(=O)NCC1CC1C,test_scaffolds
CC1CC1CNS(=O)(=O)c1cc(F)cc(F)c1,test_scaffolds
CNC(=O)c1ccc(S(=O)(=O)NCC2CC2C)cc1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)NCC2CC2C)cc1,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1,test_scaffolds
COC(=O)c1ccc(C)c(S(=O)(=O)NCC2CC2C)c1,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccc(F)cc1Cl,test_scaffolds
CC1CC1CNS(=O)(=O)c1cccc(OC(F)(F)F)c1,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)NCC1CC1C,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
COC(=O)c1cccc(S(=O)(=O)NCC2CC2C)c1,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccccc1OC(F)(F)F,test_scaffolds
CC1CC1CNS(=O)(=O)c1cccc(Cl)c1F,test_scaffolds
Cc1ccc(F)cc1S(=O)(=O)NCC1CC1C,test_scaffolds
Cc1ccc(F)c(S(=O)(=O)NCC2CC2C)c1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC2CC2C)cc1F,test_scaffolds
COc1ccc(S(=O)(=O)NCC2CC2C)cc1F,test_scaffolds
COc1ccc(S(=O)(=O)NCC2CC2C)cc1Cl,test_scaffolds
COc1cc(C)c(S(=O)(=O)NCC2CC2C)c(C)c1,test_scaffolds
CCCOc1ccc(S(=O)(=O)NCC2CC2C)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC2CC2C)cc1C(N)=O,test_scaffolds
COC(=O)c1ccc(Cl)c(S(=O)(=O)NCC2CC2C)c1,test_scaffolds
CC1CC1CNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl,test_scaffolds
COc1cc(F)c(S(=O)(=O)NCC2CC2C)cc1OC,test_scaffolds
O=C(NCc1nc2ccccc2s1)c1ccc2cc[nH]c2c1,test_scaffolds
COc1ccc(NC(=O)C(C)Oc2ccc3c(c2)CCC3)cn1,test_scaffolds
O=C(NCc1ccco1)c1ccc(SCc2cccnc2)cc1,test_scaffolds
CCC(C)NC(=O)c1ccc(SCc2cccnc2)cc1,test_scaffolds
O=C(NCCc1cccs1)c1ccc2cc[nH]c2c1,test_scaffolds
Cc1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
COc1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
CCOc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
Cc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
CSc1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCCc1ccccc1F,test_scaffolds
Cn1nc(C(=O)Nc2ccc(OCC#N)cc2)c2ccccc2c1=O,test_scaffolds
Cc1nc(CC(=O)N(C)C2CCCc3ccccc32)cs1,test_scaffolds
N#Cc1ccccc1COc1ccc(C(=O)N2CCOCC2)cc1,test_scaffolds
CC(=O)N1CCN(C(=O)CCCc2nnc(-c3ccccc3)o2)CC1,test_scaffolds
Cc1ccc(-n2cc(C(=O)NCCCN3CCCC3=O)nn2)cc1,test_scaffolds
NC(=O)c1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
COCc1ccc(C(=O)NCC2COc3ccccc3O2)cc1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2cc(C(C)=O)ccc2OC)cc1,test_scaffolds
CC(C)Oc1ccc(C(=O)NCC(c2cccs2)N(C)C)cn1,test_scaffolds
NC(=O)C1CCN(C(=O)CCCc2nc(-c3cccs3)no2)CC1,test_scaffolds
Cc1ccc(-n2cc(C(=O)NCCN3CCOCC3)nn2)cc1,test_scaffolds
C#CCNC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
Cc1ccc(NC(=O)Cc2csc(C(C)C)n2)nc1,test_scaffolds
Cc1ccnc(NC(=O)Cc2csc(C(C)C)n2)c1,test_scaffolds
COC(=O)c1cccc(CN2CCN(S(C)(=O)=O)CC2)c1,test_scaffolds
COc1ccc(C)cc1CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
CSc1ccccc1NC(=O)CCn1cnc2ccccc2c1=O,test_scaffolds
O=C(Cn1cccn1)Nc1ccccc1-c1ccccc1,test_scaffolds
CN(Cc1nnc(-c2ccccc2)o1)C(=O)N1CCOCC1,test_scaffolds
CN(Cc1nnc(-c2ccc(C(C)(C)C)cc2)o1)C(=O)C1CCCO1,test_scaffolds
CN(Cc1nnc(-c2ccccc2)o1)C(=O)c1ccc2c(c1)OCO2,test_scaffolds
CC(Oc1ccccc1C(C)C)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
NC(=O)c1ccc(OCCSc2ccccc2)cc1,test_scaffolds
CN(C)S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2)C1,test_scaffolds
COCc1nc2ccccc2n1CC(=O)NCc1ccco1,test_scaffolds
Cc1nnsc1C(=O)NCC(c1cccs1)N1CCCCC1,test_scaffolds
Cc1ccccc1OCc1nc2ccccc2n1CC(N)=O,test_scaffolds
NC(=O)Cn1c(COc2ccccc2Cl)nc2ccccc21,test_scaffolds
Cc1cc(OCc2nc3ccccc3n2CC(N)=O)ccc1Cl,test_scaffolds
Cc1nc(C)n(CC(C)C(=O)Nc2ccccc2)n1,test_scaffolds
CC(Cn1cncn1)C(=O)Nc1ccccc1Br,test_scaffolds
O=C(CCn1cncn1)Nc1ccccc1Br,test_scaffolds
CCN1CC(Cn2cnc3sccc3c2=O)CC1=O,test_scaffolds
Cc1ccccc1CNC(=O)C1(C)CC1(Cl)Cl,test_scaffolds
CC(=O)NC(C(=O)N1CCN(Cc2cccc(C)c2)CC1)C(C)C,test_scaffolds
Cc1cccc(CN2CCN(C(=O)c3ccc4ccccc4n3)CC2)c1,test_scaffolds
CNS(=O)(=O)c1cc(NC(=O)CCOc2ccccc2)ccc1C,test_scaffolds
CC(C)C(CO)n1cnc2sc3c(c2c1=O)CCCCC3,test_scaffolds
C=CCn1c(NCCCn2ccnc2)nc2c(C)nn(C)c2c1=O,test_scaffolds
CCc1ccccc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,test_scaffolds
CCc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,test_scaffolds
O=C(Nc1nncs1)c1ccc(-c2ccccc2F)o1,test_scaffolds
COCc1nnc(NC(=O)c2ccc(-c3ccccc3F)o2)s1,test_scaffolds
Cc1ccnc(NCCSc2nc(C)n[nH]2)n1,test_scaffolds
COc1cccc(OC)c1-c1noc(C(C)n2nc(C)cc2C)n1,test_scaffolds
COc1ccc(-c2cc(C(N)=O)ccn2)c(-n2cccn2)c1,test_scaffolds
O=c1c2c3c(sc2ncn1CC1(CO)CCC1)CCCCC3,test_scaffolds
CC1C(=O)N(c2ccccc2)CCN1c1ncnc2sccc12,test_scaffolds
CCn1nc(C)c(Nc2ncnc3c(C)nn(C)c23)c1C,test_scaffolds
Cc1nn(C)c(C)c1Nc1ncnc2c(C)nn(C)c12,test_scaffolds
Cc1nc(Nc2c(C)nn(C)c2C)c2c(n1)c(C)nn2C,test_scaffolds
COc1cccc2c(=O)n(C(C)Cn3cccn3)cnc12,test_scaffolds
COc1nccnc1-c1ccc(-c2ccn[nH]2)cc1,test_scaffolds
Cc1ccc(-c2ccc(C(N)=O)cn2)c(-n2nc(C)cc2C)c1,test_scaffolds
Cc1cc(Cn2cnc3cccc(Cl)c3c2=O)[nH]n1,test_scaffolds
CN(Cc1nncn1C)c1cnc2ccc(Cl)cc2n1,test_scaffolds
NC(=O)COc1ccccc1CN1CCOc2ccccc21,test_scaffolds
Cc1nc(-c2ccc(NCc3cnn(C)c3C)cc2)n[nH]1,test_scaffolds
COCCNc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,test_scaffolds
N#CCCN(Cc1nc2ccccc2c(=O)[nH]1)CC1CCCO1,test_scaffolds
N#CCCC(C#N)CN1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
N#CCCC(C#N)CN1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1cccc(CN2CCN(CC(C#N)CCC#N)CC2)c1,test_scaffolds
CCN(C(=O)C1CC(=O)N(c2ccccc2Cl)C1)c1ccccc1,test_scaffolds
CCN(C(=O)C1CC(=O)N(c2ccccc2F)C1)c1ccccc1,test_scaffolds
NC(=O)N1CCCC1C(=O)N1CCc2[nH]nc(C3CCC3)c2C1,test_scaffolds
CC1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2cc(Cl)c3c(c2)OCO3)C1,test_scaffolds
CC1CCCCN1C(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
CC1CCCCN1C(=O)c1cc(Cl)c2c(c1)OCO2,test_scaffolds
COc1cccc2c(=O)n(Cc3cn4ccccc4n3)cnc12,test_scaffolds
Nc1nc(NC2(c3ccccc3)CC2)c2cn[nH]c2n1,test_scaffolds
O=c1[nH]c2ccc(Cn3cnc4ncccc4c3=O)cc2[nH]1,test_scaffolds
c1cnc(NC23CC4CC(C2)CC(n2cncn2)(C4)C3)nc1,test_scaffolds
Cc1ccc2nc(Cn3cnc4ccccc4c3=O)cn2c1,test_scaffolds
Nn1c(SCC(=O)Nc2ccccc2Cl)nncc1=O,test_scaffolds
CCc1cccc(C)c1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
CC(C)c1ccccc1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
CCc1cccc(CC)c1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
CC(C)c1ccc(NC(=O)CSc2nncc(=O)n2N)cc1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)CSc2nncc(=O)n2N)cc1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
Cc1cc(C)c(NC(=O)CSc2nncc(=O)n2N)c(Cl)c1,test_scaffolds
CC(C)Oc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1,test_scaffolds
COc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1Cl,test_scaffolds
CC(C)Oc1ccccc1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
COc1cc(C)ccc1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
COC(=O)c1cccc(NC(=O)CSc2nncc(=O)n2N)c1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)CSc2nncc(=O)n2N)c1,test_scaffolds
COC(=O)c1ccccc1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
CN(C(=O)CSc1nncc(=O)n1N)c1ccccc1,test_scaffolds
CCN(C(=O)CSc1nncc(=O)n1N)c1ccccc1,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccc(OC(C)C)cc2)n(N)c1=O,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccccc2OC(C)C)n(N)c1=O,test_scaffolds
COc1cc(C)ccc1NC(=O)CSc1nnc(C)c(=O)n1N,test_scaffolds
CC(=O)c1sc(NC(=O)CSc2nncc(=O)n2N)nc1C,test_scaffolds
COc1ccc(NC(=O)CSc2nncc(=O)n2N)c(OC)c1,test_scaffolds
Nn1c(SCC(=O)Nc2cc(Cl)ccc2O)nncc1=O,test_scaffolds
NC(=O)c1ccccc1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
CCN(C(=O)CSc1nncc(=O)n1N)c1cccc(C)c1,test_scaffolds
Nn1c(SCC(=O)Nc2ccccc2O)nncc1=O,test_scaffolds
Nn1c(SCC(=O)Nc2ccc(O)cc2)nncc1=O,test_scaffolds
Nn1c(SCC(=O)Nc2cccc(O)c2)nncc1=O,test_scaffolds
Cc1nnc(SCC(=O)Nc2cc(Cl)ccc2O)n(N)c1=O,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccccc2O)n(N)c1=O,test_scaffolds
Cc1nnc(SCC(=O)Nc2ccc(O)cc2)n(N)c1=O,test_scaffolds
Cc1nnc(SCC(=O)Nc2cccc(O)c2)n(N)c1=O,test_scaffolds
O=C1CN(c2ncc(F)c(=O)[nH]2)CCN1Cc1ccc2c(c1)OCO2,test_scaffolds
CCCn1nc(C(=O)NCc2nnc3ccccn23)ccc1=O,test_scaffolds
CCOCC(=O)N1CCN(CC(=O)Nc2ccccc2CC)CC1,test_scaffolds
CCOc1ccc(S(=O)(=O)C(CNC(C)=O)c2cccnc2)cc1,test_scaffolds
Cc1ccccc1C(=O)N(C)Cc1c(C)nn(-c2ccccc2)c1C,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)c(C)c1,test_scaffolds
Cc1cc(=O)n(C(C)C(=O)Nc2c(C#N)cnn2C)c2ccccc12,test_scaffolds
CCC(C(=O)Nc1c(C#N)cnn1C)n1c(=O)cc(C)c2ccccc21,test_scaffolds
Cc1cc(=O)n(CC(=O)Nc2c(C#N)cnn2C)c2c(C)cccc12,test_scaffolds
Cc1cc(=O)n(C(C)C(=O)Nc2c(C#N)cnn2C)c2c(C)cccc12,test_scaffolds
Cc1cc(C)c2c(c1)c(C)cc(=O)n2CC(=O)Nc1c(C#N)cnn1C,test_scaffolds
CC(Sc1ccc2ccccc2n1)C(=O)Nc1c(C#N)cnn1C,test_scaffolds
CCN(CC)C(=O)C(C)Sc1ccc2ccccc2n1,test_scaffolds
O=C(CCSc1ccc2ccccc2n1)Nc1nccs1,test_scaffolds
Cc1csc(NC(=O)CCSc2ccc3ccccc3n2)n1,test_scaffolds
Cc1nc(NC(=O)CCSc2ccc3ccccc3n2)sc1C,test_scaffolds
Cc1cc(SCC(=O)Nc2c(C#N)cnn2C)nc2ccccc12,test_scaffolds
CC(C)(CO)Cn1cnc2sc3c(c2c1=O)CCCCC3,test_scaffolds
O=c1c2sccc2ncn1Cc1cc(C2CC2)[nH]n1,test_scaffolds
Cc1ccc2c(=O)n(Cc3cn4ccccc4n3)cnc2c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc2c(cc1C(C)=O)OCO2,test_scaffolds
Cc1cc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2C)c(C)s1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)CO3)s1,test_scaffolds
Cc1cc(C)n(CC(C)n2cnc3c(C)c(C)ccc3c2=O)n1,test_scaffolds
Cc1cc(NC(C)CCc2ccccc2)n2ncnc2n1,test_scaffolds
Cc1cc(NCCCc2ccccc2)n2ncnc2n1,test_scaffolds
Cc1cc(NCc2ccc3c(c2)OCCO3)n2ncnc2n1,test_scaffolds
COc1ccc(OCCN(C)c2ncccc2C#N)cc1,test_scaffolds
CCOc1ccc(OCCNc2ncccc2C#N)cc1,test_scaffolds
COc1nccnc1N(C)Cc1cc(-c2ccccn2)no1,test_scaffolds
COc1cccc(CN2CCN(c3nc(C)cc(C)n3)CC2=O)c1,test_scaffolds
CC(Cn1cncn1)n1cnc2c(Cl)ccc(Cl)c2c1=O,test_scaffolds
COc1ccc2c(c1)NC(=O)C2CC(=O)N1CCn2cccc2C1C,test_scaffolds
Cc1ccc(C(N)=O)c(-c2cc3ccccc3o2)n1,test_scaffolds
Cc1cc(C)n(CC(=O)Nc2nc3ccccc3s2)c(=O)n1,test_scaffolds
Cc1cc(C)n(CC(=O)Nc2nc3ccc(Cl)cc3s2)c(=O)n1,test_scaffolds
CC(C)N(C(=O)c1ccccc1-c1ccnc(CO)c1)C(C)C,test_scaffolds
CCCc1noc(C(C)n2cnc3sccc3c2=O)n1,test_scaffolds
O=C(NCCc1cnccn1)c1cc(-c2ccccc2)on1,test_scaffolds
Cc1ccnc(NC(C)c2nncn2C2CCCC2)n1,test_scaffolds
Cc1nc(NC(=O)C(C)C)ccc1-c1cncnc1,test_scaffolds
Cc1sc2nc(C(C)N(C)Cc3cnn(C)c3)[nH]c(=O)c2c1C,test_scaffolds
CCNC(=O)c1cccnc1N(C)CCn1ccnc1,test_scaffolds
Cc1cnc(C)c(NCCc2nncn2C(C)C)n1,test_scaffolds
O=c1c2ccc(F)cc2ncn1Cc1cn2ccccc2n1,test_scaffolds
Cc1cc(-c2ccc(C(N)=O)cc2)nc(N2CCCC2)n1,test_scaffolds
COc1cccc2ncn(Cc3scnc3-c3ccccc3)c(=O)c12,test_scaffolds
O=c1c2ccncc2ncn1Cc1n[nH]c2c1CCCCC2,test_scaffolds
O=c1c2sccc2ncn1CC1COCCO1,test_scaffolds
Fc1ccc(CCNc2ncnc3ccccc23)cc1,test_scaffolds
Cc1ccc2ncnc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1,test_scaffolds
Cn1cc(-c2ccc(C(=O)NC3CCCCC3)o2)cn1,test_scaffolds
O=c1c2cccnc2ncn1Cc1ccc2ncccc2c1,test_scaffolds
Cc1nccnc1N1CCCN(C(=O)C2CCCO2)CC1,test_scaffolds
c1cnc(NCc2ccccc2-n2cccn2)nc1,test_scaffolds
CC(=O)Nc1ccc(-c2cn[nH]c2)c2cccnc12,test_scaffolds
COc1cccc2ncn(C(C)Cn3cncn3)c(=O)c12,test_scaffolds
COc1ccc2ncn(C(C)Cn3cncn3)c(=O)c2c1,test_scaffolds
COc1ccccc1NC(=O)CN1CCN(CC(=O)NC(C)C)CC1,test_scaffolds
CN(C)C(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1,test_scaffolds
CCc1ccc2ncnc(NCCCN3CCOCC3)c2c1,test_scaffolds
COc1ccc2ncnc(NCCc3ccccc3)c2c1,test_scaffolds
COc1ccc(CCNc2ncnc3ccc(OC)cc23)cc1,test_scaffolds
COc1ccc2ncnc(NCCc3ccc(OC)c(OC)c3)c2c1,test_scaffolds
COc1ccc2ncnc(NCCCN3CCOCC3)c2c1,test_scaffolds
COc1cc2ncnc(NCCc3ccc(F)cc3)c2cc1OC,test_scaffolds
COc1ccc(CCNc2ncnc3cc(OC)c(OC)cc23)cc1,test_scaffolds
FC(F)(F)c1nc(NCCCN2CCOCC2)c2ccccc2n1,test_scaffolds
OCc1cccc(-c2noc(CCc3cccnc3)n2)c1,test_scaffolds
Cc1cccc2ncn(C(C)c3nc(C(C)C)no3)c(=O)c12,test_scaffolds
CC(=O)c1ccc(NCC(C)(C)N2CCOCC2)nc1,test_scaffolds
c1nc(NCc2noc(C3CCC3)n2)c2nc[nH]c2n1,test_scaffolds
Cc1cc(=O)[nH]c(Cn2cnc3c(C)csc3c2=O)n1,test_scaffolds
CN(C)C(=O)c1ccc(-c2cccc(-c3ccn[nH]3)c2)cc1,test_scaffolds
CSc1ccc2c(C)cc(NC(C)CO)nc2c1,test_scaffolds
CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1cc(NC(C)=O)ccc1C,test_scaffolds
CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCn3cccc3C2C)c1,test_scaffolds
Cc1ccc(S(=O)(=O)Oc2ccc(-n3ccnc3)cc2)s1,test_scaffolds
CC(C)(CNc1ncccc1C#N)N1CCOCC1,test_scaffolds
CC(C)c1nc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)cs1,test_scaffolds
O=c1c2sccc2ncn1Cc1cn2ccccc2n1,test_scaffolds
CC(Cn1cncn1)n1cnc2cccc(Cl)c2c1=O,test_scaffolds
O=c1c2c(-c3cccs3)csc2ncn1Cc1ncc[nH]1,test_scaffolds
O=c1[nH]c(N2CCC(C(F)(F)F)CC2)ncc1F,test_scaffolds
CC(Cn1cccn1)n1cnc2cccc(C(F)(F)F)c2c1=O,test_scaffolds
COc1ncc(-c2ncnc3sccc23)c(OC)n1,test_scaffolds
CN(Cc1cnn(C)c1)S(=O)(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
c1cnc(NCc2cnc(N3CCCC3)s2)cn1,test_scaffolds
CC(Cn1cncn1)n1cnc2cccc(C(F)(F)F)c2c1=O,test_scaffolds
CC1CCc2c(sc3ncn(C4CCN(C)C4=O)c(=O)c23)C1,test_scaffolds
c1ccc2c(c1)cnn2CCCNc1cnccn1,test_scaffolds
O=C(c1cnccn1)N1CCC(c2nc3ccccc3o2)CC1,test_scaffolds
CC(CO)n1cnc2sc3c(c2c1=O)CCCCC3,test_scaffolds
Cc1cc(N2CCN(Cc3csc(C)n3)CC2)nc(N)n1,test_scaffolds
COc1cccc(N2CCN(c3ncnc4sccc34)CC2=O)c1,test_scaffolds
CC(Cn1cccn1)n1cnc2c(F)cccc2c1=O,test_scaffolds
COc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)c2cccnc12,test_scaffolds
CCc1cc(-c2cccnc2)nc(N2CCOCC2)n1,test_scaffolds
CN(C)C(=O)c1ccc(NCCC2(O)CCCC2)nc1,test_scaffolds
CC(C(N)=O)n1cnc2sc3c(c2c1=O)CCCCC3,test_scaffolds
COCC(=O)Nc1nc(-c2ccccc2C)cs1,test_scaffolds
CC(=O)N(C)CC(=O)Nc1nc(-c2ccccc2C)cs1,test_scaffolds
COCC(=O)Nc1nc(-c2c(F)cccc2F)cs1,test_scaffolds
Cc1csc2ncn(CCc3nc(-c4ccncc4)n[nH]3)c(=O)c12,test_scaffolds
CC(=O)c1ccc(C(=O)NCc2ccon2)s1,test_scaffolds
O=C1c2cc(Cl)ccc2-c2cccc(C(=O)N3CCC(O)C3)c21,test_scaffolds
COc1ccc(CNc2nc(C)cc(C)n2)c(OC)c1,test_scaffolds
CN(C)C(=O)c1cccnc1-c1ccc2c(c1)OCO2,test_scaffolds
CCCn1cnnc1C(C)n1cnc2sccc2c1=O,test_scaffolds
Cc1cc(C)n(CC(C)n2cnc3cccc(C)c3c2=O)n1,test_scaffolds
COc1cc2ncn(Cc3cn4ccccc4n3)c(=O)c2cc1OC,test_scaffolds
Cc1ccc2c(=O)n(CCc3nncn3C)cnc2c1C,test_scaffolds
CS(=O)(=O)Nc1ccc(-c2ccnc(CO)c2)cc1,test_scaffolds
COc1ccc(-c2cncc(C(N)=O)c2)c(-n2cccn2)c1,test_scaffolds
Cc1csc2c(=O)n(C(C)Cc3cccnc3)cnc12,test_scaffolds
NC(=O)NCc1ccc(C(=O)OCc2nc3ccccc3o2)cc1,test_scaffolds
CN(C)c1nc2c(c(-c3ccc(C(N)=O)cc3)n1)CCCC2,test_scaffolds
COc1cccc2ncn(C(C)Cn3cccn3)c(=O)c12,test_scaffolds
Cc1cc(C)c(C(N)=O)c(-c2ccc3c(c2)OCO3)n1,test_scaffolds
NC(=O)c1cncc(-c2cccc(CN3CCOCC3)c2)c1,test_scaffolds
COc1ccc2ncn(Cc3cn4ccccc4n3)c(=O)c2c1,test_scaffolds
Cc1nc(C(=O)N2CCc3[nH]nc(C(C)C)c3C2)cs1,test_scaffolds
O=c1c2nccnc2ncn1Cc1ccnc2ccccc12,test_scaffolds
Cc1cc(CNc2nc(C)ccc2C(N)=O)ccn1,test_scaffolds
O=c1[nH]c(N2CCOC3(CCCC3)C2)ncc1F,test_scaffolds
O=C1CC(CNc2ncccn2)CN1C1CCCC1,test_scaffolds
COCC(=O)Nc1nc(-c2cccc(Cl)c2)cs1,test_scaffolds
Nc1nccc(N2CCC(Cn3cc(-c4ccccc4)nn3)CC2)n1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1-c1cccc(-n2cccn2)c1,test_scaffolds
CCn1ncc(-c2nnc3n(CC)c4ccccc4n23)c1C,test_scaffolds
CC(CN(C)c1cc(C(N)=O)ccn1)N1CCOCC1,test_scaffolds
Cc1cc(C)nc(NC(Cc2ccccc2)C(N)=O)n1,test_scaffolds
O=C(c1ccc(-c2cccnc2)o1)N1CCOCC1,test_scaffolds
COc1cccc(-c2ccc(C(N)=O)s2)c1OC,test_scaffolds
CCc1noc(Cn2cnc3sc(C)cc3c2=O)n1,test_scaffolds
CC(C)c1noc(-c2ccc(OCC(=O)NCc3ccco3)cc2)n1,test_scaffolds
CC(C)c1noc(-c2ccc(OCC(=O)NC3CC3)cc2)n1,test_scaffolds
Cc1cc(F)ccc1NC(=O)CSc1nnc(-c2ccco2)n1C,test_scaffolds
COCC(=O)Nc1nc(-c2ccccc2OC)cs1,test_scaffolds
COc1ccccc1-c1csc(NC(=O)CN(C)C(C)=O)n1,test_scaffolds
Cc1cc(C)n(-c2cc(Cl)ccc2-c2cncc(C(N)=O)c2)n1,test_scaffolds
CCN(CC)C(=O)c1cc(C)nc2c(C)c(C)ccc12,test_scaffolds
COc1cccc2c(=O)n(Cc3cn4cc(C)ccc4n3)cnc12,test_scaffolds
Cc1cccc2ncn(C(C)Cn3cccn3)c(=O)c12,test_scaffolds
CCNC(=O)c1cccnc1N(C)CCC1(O)CCCC1,test_scaffolds
Nc1nc(N2CCOC(c3ccccc3)C2)c2cn[nH]c2n1,test_scaffolds
Cc1cc(C)nc(NC(=O)CC(C)c2ccccc2)n1,test_scaffolds
Cc1cc(C)nc(NC(=O)Cc2c(F)cccc2Cl)n1,test_scaffolds
COc1ccc(CC(=O)Nc2nccc(C)n2)cc1OC,test_scaffolds
CCC(C(=O)Nc1nccc(C)n1)c1ccccc1,test_scaffolds
O=C(NCc1ccccc1)c1ccc(-c2cc[nH]n2)o1,test_scaffolds
Nc1nc(NCc2ccccc2)nc(-c2cccnc2)n1,test_scaffolds
Cc1cccc(CNc2cccc(N3CCCC3=O)c2)n1,test_scaffolds
Cc1ccc2c(=O)n(C(C)Cn3cncn3)cnc2c1C,test_scaffolds
Cc1cccc(-c2noc(C3CC(=O)N(Cc4ccccn4)C3)n2)c1,test_scaffolds
O=c1c2ccccc2ncn1Cc1cn2ccccc2n1,test_scaffolds
Cc1ccc(-c2ncnc3nc[nH]c23)c(-n2cccn2)c1,test_scaffolds
COCc1cc(Cn2cnc3scc(C)c3c2=O)n[nH]1,test_scaffolds
CC(=O)Nc1cccc(-c2ccc(C(=O)NC3CC3)o2)c1,test_scaffolds
O=c1[nH]cnc2ccc(-c3ccc4c(c3)OCCO4)cc12,test_scaffolds
CC(Cc1cccnc1)n1cnc2sc3c(c2c1=O)CCCCC3,test_scaffolds
O=c1c2sccc2ncn1CC(O)c1cccnc1,test_scaffolds
Cc1ccc2c(=O)n(C(C)Cn3cccn3)cnc2c1C,test_scaffolds
NC(=O)c1ccnc(-c2ccc(C(=O)N3CCCCC3)cc2)c1,test_scaffolds
CC(C)C(=O)c1ccc(-c2ccccc2C(N)=O)s1,test_scaffolds
CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccncc1,test_scaffolds
CC(c1ccc(-c2cnccn2)cc1)N1CCOCC1,test_scaffolds
Cc1cc(CNc2cccc(-c3nnc(C)s3)c2)n[nH]1,test_scaffolds
Cc1cc(C)nc(-c2ccc(C(=O)N3CCCC3)cc2)n1,test_scaffolds
O=C(Nc1cccnc1)c1ccc(-c2cc[nH]n2)o1,test_scaffolds
c1ccc(-n2cc(CNc3cnccn3)cn2)cc1,test_scaffolds
O=c1c2ccncc2ncn1CC1COc2ccccc2O1,test_scaffolds
CC1(C)C2CC=C(CCn3cnc4nccnc4c3=O)C1C2,test_scaffolds
Cn1cc(-c2ccc(C(=O)NCc3ccccc3)o2)cn1,test_scaffolds
CN(Cc1cccc2cccnc12)c1ncnc2[nH]cnc12,test_scaffolds
COc1cccc(-c2ncc(CNc3ncccc3C(N)=O)s2)c1,test_scaffolds
Cc1ccn2cc(-c3ccc(NCc4ccccn4)cc3)nc2c1,test_scaffolds
c1cncc(Cc2nc(-c3cccc4[nH]ccc34)no2)c1,test_scaffolds
Cc1cc(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C)ccc1Cl,test_scaffolds
Cc1c(C(=O)Nc2ccnn2Cc2ccco2)oc2ccc(F)cc12,test_scaffolds
Cc1ccc(S(=O)(=O)c2ccc(C(=O)N3CCCC3)o2)cc1,test_scaffolds
N#Cc1nc(-c2ccccc2)oc1NCCC(=O)N1CCOCC1,test_scaffolds
Cc1c(C(=O)Nc2ccnn2Cc2ccco2)oc2ccccc12,test_scaffolds
O=C1CN(c2ncnc3[nH]cnc23)CCN1C1CCCC1,test_scaffolds
O=C(Cc1cc2c(cc1Cl)OCCO2)NCCN1CCNC1=O,test_scaffolds
CCC(CO)n1cnc2sc3c(c2c1=O)CCCCC3,test_scaffolds
O=c1c2cnccc2ncn1Cc1ccc2c(c1)OCO2,test_scaffolds
COc1cccc(OC)c1-c1noc(Cn2nc(C)cc2C)n1,test_scaffolds
CC(=O)Nc1cccc(-c2c(C)n(C)c(=O)n(C)c2=O)c1,test_scaffolds
O=c1c2ccncc2ncn1Cc1ccc2ncccc2c1,test_scaffolds
O=C(Cc1n[nH]c(-c2cccnc2)n1)NCCc1cccs1,test_scaffolds
O=C(Cc1n[nH]c(-c2cccnc2)n1)NCc1ccccc1,test_scaffolds
CSc1nccc(NCCN2CCCC2=O)n1,test_scaffolds
[H]N=c1n(CC=C)c2ccccc2n1CC(=O)Oc1ccc(Cl)cc1,test_scaffolds
c1ccc2c(c1)nnn2C(c1ccncc1)N1CCOCC1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Br,test_scaffolds
CCc1ccc(C(CO)CN2CCOCC2)nc1,test_scaffolds
COc1ccc2c(CC(=O)n3nnc4ccccc43)cc(=O)oc2c1,test_scaffolds
COc1cc(CCn2cnc3cccnc3c2=O)ccc1O,test_scaffolds
c1ccc2oc(CCNc3ncnc4[nH]cnc34)nc2c1,test_scaffolds
Cc1ccc2c(=O)n(CC3CCCN(C(=O)C4CC4)C3)cnc2c1C,test_scaffolds
CC(Cn1cccn1)n1cnc2cccc(Cl)c2c1=O,test_scaffolds
CC(Cn1cccn1)n1cnc2cc(Cl)ccc2c1=O,test_scaffolds
COc1ccc(NC(=O)c2cccnc2-c2ccoc2)c(OC)c1,test_scaffolds
O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2N1CCOCC1,test_scaffolds
N#Cc1c(NC(=O)Nc2cn3ccccc3c2C#N)cn2ccccc12,test_scaffolds
O=C(COc1ccc(-n2cccc2)cc1)NC1CCCC1,test_scaffolds
Clc1ccc(C2=Nn3cnnc3SC2)c(Cl)c1,test_scaffolds
COc1ccc(C2=Nn3cnnc3SC2)c(OC)c1,test_scaffolds
CCOC(=O)c1cnc(SC)nc1NC(=O)c1ccccc1,test_scaffolds
CC(C)(C)c1ccc(C2=Nn3cnnc3SC2)cc1,test_scaffolds
CC(C)OCC(=O)Nc1ccnc2ccc(Cl)cc12,test_scaffolds
Cc1cc(=O)c2cc(NC(=O)c3ccncc3)ccc2[nH]1,test_scaffolds
Cc1cc(=O)c2cc(NC(=O)COc3ccccc3)ccc2[nH]1,test_scaffolds
Cc1ccc(C)c(OCC(=O)Nc2ccc3[nH]c(C)cc(=O)c3c2)c1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3[nH]c(C)cc(=O)c3c2)c2ccccc2n1,test_scaffolds
CCC(=O)Nc1cc(C)nc2ccc(Br)cc12,test_scaffolds
CC(=O)Nc1cc(C)nc2ccc(Br)cc12,test_scaffolds
COc1cccc2c(NC(=O)COC(C)C)cc(C)nc12,test_scaffolds
CCOC(=O)c1ccc2nc(C)cc(NC(=O)C(C)C)c2c1,test_scaffolds
CCOC(=O)c1ccc2nc(C)cc(NC(=O)CC)c2c1,test_scaffolds
CCOC(=O)c1ccc2nc(C)cc(NC(C)=O)c2c1,test_scaffolds
CCOC(=O)c1ccc2nc(C)cc(NC(=O)c3cccnc3)c2c1,test_scaffolds
CCOC(=O)c1ccc2nc(C)cc(NC(=O)COC(C)C)c2c1,test_scaffolds
COC(=O)c1ccc2nc(C)cc(NC(=O)COC(C)C)c2c1,test_scaffolds
CCC(=O)Nc1cc(C)nc2ccc(C(=O)OC)cc12,test_scaffolds
COC(=O)c1ccc2nc(C)cc(NC(=O)C(C)C)c2c1,test_scaffolds
COC(=O)c1ccc2nc(C)cc(NC(C)=O)c2c1,test_scaffolds
CC(=O)Nc1cc(C)nc2ccc(C(=O)OC(C)C)cc12,test_scaffolds
Cc1cc(NC(=O)COC(C)C)c2cc(C(=O)OC(C)C)ccc2n1,test_scaffolds
Cc1cc(NC(=O)c2cccnc2)c2cc(C(=O)OC(C)C)ccc2n1,test_scaffolds
Cc1ccc2nc(C)cc(NC(=O)COC(C)C)c2c1,test_scaffolds
CCOC(=O)c1c[nH]c2ccc(NC(=O)c3ccncc3)cc2c1=O,test_scaffolds
Cc1cc(NC(=O)C(C)(C)C)c2cc(F)ccc2n1,test_scaffolds
Cc1cc(NC(=O)COC(C)C)c2cc(F)ccc2n1,test_scaffolds
Cc1cc(NC(=O)c2cccnc2)c2cc(F)ccc2n1,test_scaffolds
COc1ccc(CNC(=O)Cc2n[nH]c(-c3cccnc3)n2)cc1,test_scaffolds
CC(C)OCC(=O)Nc1ccnc2ccc(F)cc12,test_scaffolds
O=C(Nc1ccnc2ccc(F)cc12)c1cccnc1,test_scaffolds
O=C(Nc1ccnc2ccc(F)cc12)c1cncc(Br)c1,test_scaffolds
COc1ccc(OCC(=O)Nc2ccc3[nH]c(C)cc(=O)c3c2)cc1,test_scaffolds
Cc1cc(=O)c2cc(NC(=O)COc3ccc(Cl)cc3)ccc2[nH]1,test_scaffolds
CCOC(=O)c1cnc2ccc(NC(=O)COC(C)C)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2ccc(NC(=O)C(C)C)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2ccc(NC(=O)CC)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2ccc(NC(=O)C(C)(C)C)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2ccc(NC(=O)C3CCCO3)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2ccc(NC(=O)c3ccoc3C)cc2c1N,test_scaffolds
Cc1nn(COc2cccc(F)c2)c(C)c1NC(=O)c1ccncc1,test_scaffolds
O=C(Nc1nn(Cc2ccc(F)cc2)cc1Cl)c1ccco1,test_scaffolds
Cc1nn(COc2cccc(F)c2)c(C)c1NC(=O)C1CC1,test_scaffolds
CCn1c(NC(=O)c2cccc(F)c2F)nc2ccccc21,test_scaffolds
Cc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)nn1C,test_scaffolds
CC(NC(=O)Cc1cccs1)c1ccc(-n2cccc2)cc1,test_scaffolds
Cc1nc(NC(=O)c2ccnn2C)sc1C(=O)N(C)C,test_scaffolds
Cc1nn(C)c(C)c1CNC(=O)Cc1ccc(F)cc1,test_scaffolds
Cc1nn(C)cc1NC(=O)C1CC1c1ccccc1,test_scaffolds
CCn1nc(C)c(NC(=O)C2CC2c2ccccc2)c1C,test_scaffolds
CNC(=O)c1nn(C)cc1NC(=O)CCc1ccc(Cl)cc1,test_scaffolds
Cc1cc(C(=O)N2CCN(C)CC2)c2c(C)nn(C)c2n1,test_scaffolds
O=C(c1ccn(COc2cccc(Cl)c2Cl)n1)N1CCCC1,test_scaffolds
Cc1cc(OCn2ccc(C(=O)N3CCCC3)n2)ccc1Cl,test_scaffolds
CN1CCN(C(=O)c2cc(-c3cccs3)[nH]n2)CC1,test_scaffolds
O=C(COc1ccc(Cl)cc1Cl)NCCn1cccn1,test_scaffolds
CCn1nccc1CNC(=O)c1ccc(F)cc1F,test_scaffolds
CCn1nc(C)c2c(C(=O)N3CCN(C)CC3)cc(C)nc21,test_scaffolds
Cc1nn(CC(C)C(=O)N2CCCCCC2)c(C)c1Br,test_scaffolds
Cc1cc(C)cc(OCn2ccc(C(=O)NCC3CCCO3)n2)c1,test_scaffolds
CCn1ncc(Br)c1C(=O)NCc1ccc(C)o1,test_scaffolds
Cc1ccc(NC(=O)Nc2c(C)nn(C)c2C)c(C)c1,test_scaffolds
Cc1nn(CC(=O)N2CC(C)OC(C)C2)c(C)c1Cl,test_scaffolds
CCCn1nccc1C(=O)N1CCC(C(=O)OCC)CC1,test_scaffolds
Cc1nn(CCC(=O)N2CCCCCC2)c(C)c1Cl,test_scaffolds
CC1CN(C(=O)C(C)n2cc(Br)cn2)CC(C)O1,test_scaffolds
CC(Oc1ccc(F)cc1)C(=O)N1CCCCC1C,test_scaffolds
COCCC(=O)N1CCN(Cc2ccccc2C)CC1,test_scaffolds
CCCn1nccc1C(=O)Nc1nc(C)cs1,test_scaffolds
Cc1c(Br)c(C(=O)NCc2ccco2)nn1C,test_scaffolds
COc1ccc(NC(=O)c2cnc3sccn3c2=O)c(C)c1,test_scaffolds
CCn1ncc(Br)c1C(=O)NCc1ccco1,test_scaffolds
CC(C(=O)N1CCOCC1)n1cc(Br)cn1,test_scaffolds
CC1Cc2ccccc2N1C(=O)C(C)n1cc(Br)cn1,test_scaffolds
CCn1ncc(C(=O)Nc2nc3ccc(OC)cc3s2)c1C,test_scaffolds
Cc1ccc(CNS(=O)(=O)CC2=NC(=O)n3cccc3C2=O)cc1,test_scaffolds
O=C(c1cc2c(s1)CCC2)N1CCN(c2nccs2)CC1,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)Cc1cccc(F)c1,test_scaffolds
COc1ccccc1CC(=O)N(C)Cc1ccc(C#N)cc1,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)Cc1c[nH]c2ccccc12,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)Cc1ccc(Br)cc1,test_scaffolds
Cc1ccccc1CC(=O)N(C)Cc1ccc(C#N)cc1,test_scaffolds
CCOC(=O)c1cnc2c(F)cccc2c1N(C)C,test_scaffolds
CCOC(=O)c1cnc2ccc(Cl)cc2c1N(C)C,test_scaffolds
O=C(Cc1nc(-c2ccncc2)n[nH]1)Nc1ccccc1,test_scaffolds
O=C(Cc1nc(-c2cnccn2)n[nH]1)NCc1ccccc1,test_scaffolds
Cn1c(=O)n(C)c2cc(CNCC(O)c3ccccc3)ccc21,test_scaffolds
Cc1ccc(NCc2ccc3c(c2)n(C)c(=O)n3C)cc1,test_scaffolds
Cn1c(=O)n(C)c2cc(CNc3ccc(Cl)cc3)ccc21,test_scaffolds
Cn1c(=O)n(C)c2cc(CNc3ccc(Br)cc3)ccc21,test_scaffolds
Cc1ccc(NCc2ccc3c(c2)n(C)c(=O)n3C)cc1C,test_scaffolds
Cn1c(=O)n(C)c2cc(CNc3ccc(F)cc3)ccc21,test_scaffolds
CC(=O)Nc1ncc(S(=O)(=O)N2CCC(C(N)=O)CC2)s1,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3cccc4cccnc34)no2)cc1,test_scaffolds
O=C(COc1ccc(F)cc1)N1CCN(Cc2ccncc2)CC1,test_scaffolds
O=C(COc1ccccc1Cl)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CCc1ccc(OCC(=O)N2CCN(Cc3ccncc3)CC2)cc1,test_scaffolds
Cc1cccc(OCC(=O)N2CCN(Cc3ccncc3)CC2)c1C,test_scaffolds
Cc1ccc(OCC(=O)N2CCN(Cc3ccncc3)CC2)cc1C,test_scaffolds
COC(=O)C(NC(=O)c1ccccc1)c1nnc(C(F)F)o1,test_scaffolds
COC(=O)C(NC(=O)c1ccc(C)cc1)c1nnc(C(F)(F)F)o1,test_scaffolds
CCOC(=O)C(NC(=O)c1ccccc1)c1nnc(C(F)(F)F)o1,test_scaffolds
COc1ccc2cc(CNC(=O)n3ccnc3)ccc2c1,test_scaffolds
O=C(Nc1cccc2cccnc12)OCC(F)(F)F,test_scaffolds
O=C(Nc1cccc2ncccc12)OCC(F)(F)F,test_scaffolds
CS(=O)(=O)N1CCCC1C(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
Cn1c(=O)ccn(CC(=O)NCc2ccco2)c1=O,test_scaffolds
CC(NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccccc1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N2CC(C)OC(C)C2)o1,test_scaffolds
O=C(NCC(c1ccccc1)N1CCOCC1)c1ccc2cc[nH]c2c1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
Cn1c(=O)ccn(CC(=O)N2CCN(c3ccccc3)CC2)c1=O,test_scaffolds
O=C(CCCNC(=O)C1CC1)Nc1ccc(Br)cc1,test_scaffolds
O=C(CCCNC(=O)C1CC1)Nc1cccc(Br)c1,test_scaffolds
O=C(Nc1cccc(Br)c1)C1COCCO1,test_scaffolds
Cc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1,test_scaffolds
Cc1ccc(N2CCN(c3c4c(nc5ncnn35)CCC4)CC2)c(C)c1,test_scaffolds
COc1ccccc1NC(=O)CCCNC(=O)C1CC1,test_scaffolds
COc1ccccc1NC(=O)c1ccc(-n2nc(C)cc2C)nc1,test_scaffolds
COc1ccccc1NC(=O)c1ccc(S(=O)(=O)NC2CC2)o1,test_scaffolds
Cc1ccc(NC(=O)CCCNC(=O)C2CC2)cc1C,test_scaffolds
Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)o2)cc1C,test_scaffolds
O=C(Nc1ccccc1Cl)c1ccc(S(=O)(=O)NC2CC2)o1,test_scaffolds
O=C(CCCNC(=O)C1CC1)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)CCCNC(=O)C2CC2)cc1,test_scaffolds
COc1ccc(NC(=O)CCCNC(=O)C2CC2)cc1,test_scaffolds
O=C(CCCNC(=O)C1CC1)Nc1cccc(Cl)c1,test_scaffolds
O=C(Nc1cccc(Cl)c1)c1ccc(S(=O)(=O)NC2CC2)o1,test_scaffolds
O=C(CCCNC(=O)C1CC1)Nc1ccc(Cl)cc1,test_scaffolds
O=C(c1c[nH]c2ccccc2c1=O)N1CCOCC1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2)o1,test_scaffolds
Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCOCC1,test_scaffolds
O=C(c1nn(-c2ccccc2Cl)c2c1CCCC2)N1CCOCC1,test_scaffolds
CC(=O)N1CCN(C(=O)c2ccc(-n3nc(C)cc3C)nc2)CC1,test_scaffolds
O=C(NCCCN1CCCC1=O)c1cc(-c2ccc(Cl)cc2)n[nH]1,test_scaffolds
Cc1cc(C(=O)NCCCN2CCCC2=O)sc1C,test_scaffolds
O=C(NCCCN1CCCC1=O)c1cn(-c2ccccc2)nn1,test_scaffolds
O=C(Nc1ccccc1F)c1ccc(S(=O)(=O)NC2CC2)o1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CCCNC(=O)C1CC1,test_scaffolds
O=C(CCCNC(=O)C1CC1)Nc1ccc(Cl)cc1Cl,test_scaffolds
CCCCNC(=O)c1cc(C)nc2c1c(=O)[nH]n2C,test_scaffolds
Cc1cc(C(=O)NCc2ccccn2)c2c(=O)[nH]n(C)c2n1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NCc2cccnc2)o1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2ccc(-n3cnnc3)nc2)c1,test_scaffolds
CCc1ccc(NC(=O)c2ccc(-n3cnnc3)nc2)cc1,test_scaffolds
CC(C)(C)c1noc(CCC(=O)Nc2cccnc2)n1,test_scaffolds
CC(C)c1noc(CCC(=O)Nc2cccnc2)n1,test_scaffolds
O=C(Nc1ccc(C(=O)Nc2cccnc2)cc1)NC1CC1,test_scaffolds
Cc1c2ncn(Cc3ccc(Cl)cc3)c(=O)c2nn1C,test_scaffolds
O=c1c2cc3c(cc2ncn1Cc1ccccc1F)OCCO3,test_scaffolds
Cc1ccc(NC(=O)Cn2nnc3c(C)nn(C)c3c2=O)cc1C,test_scaffolds
Cc1ccc(CNC(=O)Cn2cnc3c(C)n(C)nc3c2=O)cc1,test_scaffolds
O=c1c2cc3c(cc2ncn1Cc1ccccc1Cl)OCCO3,test_scaffolds
O=c1c2cc3c(cc2ncn1Cc1ccc(Cl)cc1)OCCO3,test_scaffolds
O=c1c2cc3c(cc2ncn1Cc1ccc(F)cc1)OCCO3,test_scaffolds
Cc1c2ncn(Cc3ccc(F)cc3)c(=O)c2nn1C,test_scaffolds
Cc1c2nnn(CC(=O)NC3CCCCC3)c(=O)c2nn1C,test_scaffolds
Cc1c2ncn(Cc3ccc(C#N)cc3)c(=O)c2nn1C,test_scaffolds
O=C(Nc1cnn(Cc2cccc(F)c2)c1)c1ccco1,test_scaffolds
COc1cccc(Cn2nc(C)c(NC(=O)c3ccco3)c2C)c1,test_scaffolds
Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1ccco1,test_scaffolds
O=C(Nc1cnn(COc2ccc(F)cc2Cl)c1)c1ccncc1,test_scaffolds
Cc1ccnc(NC(=O)c2cnc3sccn3c2=O)n1,test_scaffolds
Cc1nn(C)cc1CN(C)C(=O)Cc1ccc(Br)cc1,test_scaffolds
Cc1cc(NC(=O)c2ccoc2C)n(C2CCCC2)n1,test_scaffolds
CCn1nc(C)c(CNC(=O)Cc2ccccc2)c1C,test_scaffolds
COc1ccc(CNC(=O)CCC(=O)N2CCCC2)cc1,test_scaffolds
CC1CCCCN1C(=O)c1cc(C(F)(F)F)nn1C,test_scaffolds
CSc1ccc(Cl)c(C(=O)NCCn2cccn2)c1,test_scaffolds
CNC(=O)c1cc(C)nc2c1c(C)nn2-c1ccccc1,test_scaffolds
Cn1nc(C(F)(F)F)cc1C(=O)N1CCOCC1,test_scaffolds
CC1CN(C(=O)c2cc(C(F)(F)F)nn2C)CC(C)O1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2cc(C(F)(F)F)nn2C)CC1,test_scaffolds
COCCCNC(=O)c1cc(C)nc2c1c(=O)[nH]n2C,test_scaffolds
Cc1ccc(CNC(=O)c2nn(C)c(C)c2Br)o1,test_scaffolds
Cc1cc(C(=O)NCCCO)c2c(C)nn(-c3ccccc3)c2n1,test_scaffolds
CCn1ncc(Br)c1C(=O)N1CCCCCC1,test_scaffolds
Cc1c2ncn(Cc3c(F)cccc3Cl)c(=O)c2nn1C,test_scaffolds
Cc1c2ncn(Cc3ccccc3F)c(=O)c2nn1C,test_scaffolds
Cc1c2ncn(Cc3cccc(F)c3)c(=O)c2nn1C,test_scaffolds
Cc1ccc(NC(=O)CCCNC(=O)C2CC2)c(Cl)c1,test_scaffolds
Cc1nn(C)c2c(=O)n(Cc3ccc(F)cc3)nnc12,test_scaffolds
Cc1nn(C)c2c(=O)n(Cc3ccc(C#N)cc3)nnc12,test_scaffolds
Cc1nn(C)c2c(=O)n(Cc3ccccc3F)nnc12,test_scaffolds
Cc1nn(C)c2c(=O)n(Cc3ccc(Cl)cc3)nnc12,test_scaffolds
Cc1nn(C)c2c(=O)n(Cc3ccccc3)nnc12,test_scaffolds
Cc1nn(C)c2c(Nc3ccc(C#N)cc3)ncnc12,test_scaffolds
COc1cccc(Nc2ncnc3c(C)nn(C)c23)c1,test_scaffolds
Cc1nn(C)c2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc12,test_scaffolds
Cc1nn(C)c2c(NC(C)c3ccccc3)ncnc12,test_scaffolds
CC(=O)c1cccc(Nc2ncnc3c(C)nn(C)c23)c1,test_scaffolds
COc1ccccc1CNc1ncnc2c(C)nn(C)c12,test_scaffolds
COc1ccccc1Nc1ncnc2c(C)nn(C)c12,test_scaffolds
COc1ccc(OC)c(Nc2ncnc3c(C)nn(C)c23)c1,test_scaffolds
COc1ccc(Nc2ncnc3c(C)nn(C)c23)c(OC)c1,test_scaffolds
COc1ccc(CNc2ncnc3c(C)nn(C)c23)cc1,test_scaffolds
Cc1nn(C)c2c(NCc3ccccc3Cl)ncnc12,test_scaffolds
Cc1nn(C)c2c(NCc3ccc(F)cc3)ncnc12,test_scaffolds
Cc1nn(C)c2c(NCc3ccccc3)ncnc12,test_scaffolds
COc1ccc(CNc2ncnc3c(C)nn(C)c23)cc1OC,test_scaffolds
CC(C)c1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)o2)cc1,test_scaffolds
Cc1nn(C)c2c(NCc3cccs3)ncnc12,test_scaffolds
Cc1nn(C)c2c(NCCn3cccn3)ncnc12,test_scaffolds
Cc1ccc(-n2cc(C(=O)NCC(C)N3CCOCC3)nn2)cc1,test_scaffolds
COc1ccc(C(C)Nc2ncnc3c(C)nn(C)c23)cc1,test_scaffolds
COc1ccc(OC)c(C(C)Nc2ncnc3c(C)nn(C)c23)c1,test_scaffolds
Cc1nn(C)c2c(Nc3ccc(OC(F)(F)F)cc3)ncnc12,test_scaffolds
Cc1nn(C)c2c(NCc3ccc(Cl)cc3)ncnc12,test_scaffolds
Cc1nc(Nc2ccc(C#N)cc2)c2c(n1)c(C)nn2C,test_scaffolds
COc1cccc(Nc2nc(C)nc3c(C)nn(C)c23)c1,test_scaffolds
Cc1nc(NCc2ccc(S(N)(=O)=O)cc2)c2c(n1)c(C)nn2C,test_scaffolds
Cc1nc(NC(C)c2ccccc2)c2c(n1)c(C)nn2C,test_scaffolds
COc1ccccc1CNc1nc(C)nc2c(C)nn(C)c12,test_scaffolds
COc1ccccc1Nc1nc(C)nc2c(C)nn(C)c12,test_scaffolds
COc1ccc(OC)c(Nc2nc(C)nc3c(C)nn(C)c23)c1,test_scaffolds
Cc1nc(NCc2ccccc2C(F)(F)F)c2c(n1)c(C)nn2C,test_scaffolds
COc1ccc(Nc2nc(C)nc3c(C)nn(C)c23)c(OC)c1,test_scaffolds
COc1ccc(Nc2nc(C)nc3c(C)nn(C)c23)cc1Cl,test_scaffolds
COc1ccc(CNc2nc(C)nc3c(C)nn(C)c23)cc1,test_scaffolds
Cc1nc(NCc2ccc(F)cc2)c2c(n1)c(C)nn2C,test_scaffolds
Cc1nc(NCc2ccccc2)c2c(n1)c(C)nn2C,test_scaffolds
COc1ccc(CNc2nc(C)nc3c(C)nn(C)c23)cc1OC,test_scaffolds
Cc1nc(NCc2cccs2)c2c(n1)c(C)nn2C,test_scaffolds
Cc1nc(NCCn2cccn2)c2c(n1)c(C)nn2C,test_scaffolds
COc1ccc(C(C)Nc2nc(C)nc3c(C)nn(C)c23)cc1,test_scaffolds
COc1ccc(OC)c(C(C)Nc2nc(C)nc3c(C)nn(C)c23)c1,test_scaffolds
Cc1nc(NCc2ccc(Cl)cc2)c2c(n1)c(C)nn2C,test_scaffolds
CCc1nc(Nc2cccc(OC)c2)c2c(n1)c(C)nn2C,test_scaffolds
CCc1nc(Nc2ccc(OC)cc2)c2c(n1)c(C)nn2C,test_scaffolds
CCc1nc(Nc2ccccc2OC)c2c(n1)c(C)nn2C,test_scaffolds
CCc1nc(Nc2cc(OC)ccc2OC)c2c(n1)c(C)nn2C,test_scaffolds
CCc1nc(NCc2ccccc2)c2c(n1)c(C)nn2C,test_scaffolds
CCc1nc(NCc2ccc(OC)c(OC)c2)c2c(n1)c(C)nn2C,test_scaffolds
CCc1nc(NCc2cccs2)c2c(n1)c(C)nn2C,test_scaffolds
CCc1nc(NCCn2cccn2)c2c(n1)c(C)nn2C,test_scaffolds
CC(=O)Nc1ccc(Nc2nc(C(C)C)nc3c(C)nn(C)c23)cc1,test_scaffolds
COc1ccccc1CNc1nc(C(C)C)nc2c(C)nn(C)c12,test_scaffolds
Cc1nn(C)c2c(NCCn3cccn3)nc(C(C)C)nc12,test_scaffolds
Cc1nn(C)c2c(=O)n(C)c(NCc3ccc4c(c3)OCO4)nc12,test_scaffolds
COc1ccc(Nc2nc3c(C)nn(C)c3c(=O)n2C)cc1,test_scaffolds
COc1ccccc1Nc1nc2c(C)nn(C)c2c(=O)n1C,test_scaffolds
COc1ccc(OC)c(Nc2nc3c(C)nn(C)c3c(=O)n2C)c1,test_scaffolds
COc1ccc(Nc2nc3c(C)nn(C)c3c(=O)n2C)c(OC)c1,test_scaffolds
CCOc1ccccc1Nc1nc2c(C)nn(C)c2c(=O)n1C,test_scaffolds
CCn1c(Nc2ccc(C#N)cc2)nc2c(C)nn(C)c2c1=O,test_scaffolds
CCn1c(Nc2cccc(OC)c2)nc2c(C)nn(C)c2c1=O,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)N2CCc3ccccc32)c1,test_scaffolds
CCn1c(NCc2ccc3c(c2)OCO3)nc2c(C)nn(C)c2c1=O,test_scaffolds
CCn1c(Nc2ccccc2OC)nc2c(C)nn(C)c2c1=O,test_scaffolds
CCOC(=O)c1c(CN2CCOCC2)nc2ccccc2c1C,test_scaffolds
Cc1nn(C)c2c(=O)n(C(C)C)c(N3CCCCCC3)nc12,test_scaffolds
O=C(Nc1ccc(F)cc1F)c1ccc(S(=O)(=O)NC2CC2)o1,test_scaffolds
O=C(CCCNC(=O)C1CC1)Nc1ccc(F)c(Cl)c1,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccn(-c3ccccc3)n2)CC1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)NC3CCCC3)cn2)n1,test_scaffolds
Cc1ccc(NC(=O)CCCNC(=O)C2CC2)cc1F,test_scaffolds
O=C(CCCc1nc2ccccc2c(=O)[nH]1)NCCc1ccccn1,test_scaffolds
Cc1cc(C(=O)NCCc2ccccn2)sc1C,test_scaffolds
O=C(NCCc1ccccn1)c1cccc2cn[nH]c12,test_scaffolds
O=C(NCCc1ccccn1)C1CCCN(c2ncccn2)C1,test_scaffolds
O=C(NCCc1ccccn1)C1(c2ccccc2)CCOCC1,test_scaffolds
CC1CN(c2ccc(C(=O)NCCc3ccccn3)cn2)CC(C)O1,test_scaffolds
COc1ccc(NC(=O)CCc2nc(C(C)(C)C)no2)cn1,test_scaffolds
COc1ccc(NC(=O)c2ccc(NC(=O)NC3CC3)cc2)cn1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N2CCC(C)CC2)o1,test_scaffolds
N#Cc1cccc(NC(=O)CCCNC(=O)C2CC2)c1,test_scaffolds
COc1ccccc1CNC(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
O=C(NCCc1ccc(F)cc1)c1cc(Cl)ccc1-n1cnnn1,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)CCCNC(=O)C1CC1,test_scaffolds
COCC(C)NC(=O)c1cc(C)nc2c1c(=O)[nH]n2C,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CCCNC(=O)C1CC1,test_scaffolds
CC(C)n1c(=O)[nH]c2cc(C(=O)NCC3CCC3)ccc2c1=O,test_scaffolds
CC(C)C(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
CC(C)C(=O)N1CCN(C(C)C(=O)Nc2cccc(Cl)c2)CC1,test_scaffolds
Cc1ccc(CNc2nc(-c3ccc4[nH]c(=O)[nH]c4c3)cs2)cc1,test_scaffolds
CCC1CCCCN1C(=O)c1ccc2c(c1)CCC2,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc3c(c2)CCC3)CC1,test_scaffolds
Cc1cnc(C(=O)OCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cn1,test_scaffolds
CC(=O)Nc1ccc(SCC2CCCO2)cc1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccc(F)cc2Cl)C1,test_scaffolds
Cc1c(C(=O)NCC(C)(C)N2CCOCC2)oc2ccccc12,test_scaffolds
O=C(c1ccccn1)N(Cc1ccco1)Cc1cccs1,test_scaffolds
O=c1cnc2ccccc2n1Cc1nc(-c2ccccc2)no1,test_scaffolds
c1ccc2c(c1)CCN(Cc1nc3ccccc3s1)C2,test_scaffolds
CC(=O)N1CCN(Cc2ccc(Br)cc2)CC1,test_scaffolds
CC(C)C(=O)N1CCN(C(C)c2ccccc2)CC1,test_scaffolds
CCCCNS(=O)(=O)c1ccc2[nH]c(-c3ccccn3)nc2c1,test_scaffolds
Cc1ccc(-c2nc(C(=O)NCCCOC(C)C)cs2)o1,test_scaffolds
Cc1cc(C(=O)NCCCOC(C)C)c2c(=O)[nH]n(C)c2n1,test_scaffolds
O=C(CCOc1cccc(Cl)c1)NCc1cccs1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(F)cc1F,test_scaffolds
COc1ccc(CN(C)C(=O)Cn2ccc(=O)n(C)c2=O)cc1,test_scaffolds
COCC(C)NC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
Cn1ccsc1=NC(=O)c1cc(C2CC2)nn1-c1ccccc1,test_scaffolds
CN1CCN(C(=O)c2cccnc2Oc2ccccc2)CC1,test_scaffolds
NC(=O)C1CN(C(=O)CCc2cccs2)c2ccccc2O1,test_scaffolds
COc1cccc(CN(C)C(=O)Cn2ccc(=O)n(C)c2=O)c1,test_scaffolds
COc1ccc(CCNC(=O)Cn2ccccc2=O)cc1,test_scaffolds
Cc1noc(C)c1CCC(=O)N(C)c1ccccc1,test_scaffolds
O=C(C1CCCO1)N1CCCSc2ccccc21,test_scaffolds
O=C(C1CC1)N1CCC(C(=O)N2CCCSc3ccccc32)CC1,test_scaffolds
CN(Cc1ccco1)C(=O)CCC(=O)c1ccc2c(c1)CCC2,test_scaffolds
Cc1ccc(Cn2nccc2NC(=O)c2ccc(=O)[nH]c2)o1,test_scaffolds
CNC(=O)CNC(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
Cc1cc(C(=O)N(C)Cc2ccc(C)o2)c2c(=O)[nH]n(C)c2n1,test_scaffolds
CC(NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccccc1Cl,test_scaffolds
COc1ccccc1-c1nnc(SCC(=O)N2CCCC2)n1C,test_scaffolds
O=C(CSc1nnc(CN2CCCC2=O)o1)NCc1ccccc1,test_scaffolds
O=C(CSc1cn[nH]n1)Nc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)NCCNC(=O)C3CC3)cn2)n1,test_scaffolds
O=C(NCCc1cccs1)c1ccn(-c2ccccc2)n1,test_scaffolds
Cc1ccccc1CNC(=O)CCNC(=O)C1CCCC1,test_scaffolds
O=C(NCCc1ccccc1F)c1cc(Cl)ccc1-n1cnnn1,test_scaffolds
CC(C)Nc1nnc(SCC(=O)Nc2ccnn2C(C)C)s1,test_scaffolds
O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1ccc[nH]c1=O,test_scaffolds
NS(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1,test_scaffolds
Cn1c(=O)ccn(CC(=O)NC2CCOc3ccccc32)c1=O,test_scaffolds
O=C(CSc1nc(-c2ccco2)n[nH]1)Nc1ccc(Cl)cc1,test_scaffolds
O=C(NCCSc1ccccc1)c1ccn(-c2ccccc2)n1,test_scaffolds
COc1ccc(C(C)NC(=O)Cn2ccc(=O)n(C)c2=O)cc1F,test_scaffolds
O=C(Cn1cccnc1=O)NCc1cc(Cl)c2c(c1)OCCCO2,test_scaffolds
O=C(NCCc1cccc(F)c1)c1cc(Cl)ccc1-n1cnnn1,test_scaffolds
CCN(CC)C(=O)CN(C)C(=O)c1cc2cc(Cl)ccc2nc1C,test_scaffolds
CC1CCCN(C(=O)c2ccc3c(c2)OCCCO3)C1,test_scaffolds
CC1CCN(C(=O)c2ccc3c(c2)OCCCO3)CC1,test_scaffolds
CCCNC(=O)CN(C)C(=O)c1cccc2cccnc12,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1cccc(Cl)c1Cl,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCCC(=O)N2CCCC2)c1C,test_scaffolds
CSc1ccccc1C(=O)NCCC(=O)N1CCCC1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccc(OC(F)(F)F)cc1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1cc(Cl)c2c(c1)OCCO2,test_scaffolds
O=C(CCc1ccc(-c2ccccc2)o1)NCCC(=O)N1CCCC1,test_scaffolds
CCOC(=O)c1ccoc1COC(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
CN(C)C(=O)CN(C)C(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
COc1ccc(CN(C)C(=O)c2ccc3nccnc3c2)cc1F,test_scaffolds
Cc1ccc2nc(C)cc(C(=O)N(C)CCO)c2c1,test_scaffolds
CCCn1nc(C(=O)Nc2ccccc2O)c2ccccc2c1=O,test_scaffolds
O=C(c1cccc(Oc2ccccc2)c1)N1CCCC(O)C1,test_scaffolds
CCOCCCNC(=O)c1cc(C)nc2ccc(C)cc12,test_scaffolds
CC(NC(=O)CCc1c[nH]c2ccccc12)C(O)c1ccc(O)cc1,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)NCCCOC(C)C,test_scaffolds
CCOc1ncccc1C(=O)NCC(c1cccs1)N(C)C,test_scaffolds
CSc1ncccc1C(=O)NCC(c1cccs1)N(C)C,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)N3CCC3)cc2)n1,test_scaffolds
O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCC1,test_scaffolds
O=C(NC1CCCC1)c1ccc(-n2cccn2)cc1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccccc1Oc1ccccc1,test_scaffolds
CCC(C)C(NC(N)=O)C(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
CC(=O)NCCNC(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)c(C)o1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)c1ccc2nccnc2c1,test_scaffolds
Cc1nc2ccccc2nc1COC(=O)C1CCC(=O)N1,test_scaffolds
C=CCc1ccc(OCC(=O)N2CCCC(O)C2)c(OC)c1,test_scaffolds
O=C(Cc1n[nH]c(=O)c2ccccc12)NC1CCOc2ccccc21,test_scaffolds
O=C(CCNC(=O)Nc1ccccc1)NC1CCOc2ccccc21,test_scaffolds
O=C(NC1CCOc2ccccc21)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)NC2CCOc3ccccc32)c1,test_scaffolds
Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)N1CCC1,test_scaffolds
Cc1cc(C(=O)Nc2ccncc2)c(C)n1Cc1ccco1,test_scaffolds
O=C(Cn1ncc(=O)c2ccccc21)Nc1ccncc1,test_scaffolds
COc1ccc2nc(C)c(C(=O)Nc3ccncc3)cc2c1,test_scaffolds
O=C(Nc1ccncc1)c1ccc(S(=O)(=O)NC2CC2)o1,test_scaffolds
O=C(Nc1ccncc1)c1ccn(-c2ccc(F)cc2)n1,test_scaffolds
CN(C(=O)CCCNC(=O)c1ccsc1)c1ccccc1,test_scaffolds
O=C(NC1CCCCC1)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
O=C(Nc1cccc2ccccc12)C1CC(=O)N(C2CC2)C1,test_scaffolds
O=C(COc1ccccc1-c1ccccc1)Nc1ccncc1,test_scaffolds
O=C(OCC(F)(F)F)c1cccc2cccnc12,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cccc(C(C)=O)c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(C)c(Cl)cc1OC,test_scaffolds
CCc1noc(C)c1C(=O)Nc1nc2c(F)cc(F)cc2s1,test_scaffolds
CN(CC1COc2ccccc2O1)C(=O)c1ccsc1,test_scaffolds
CN(C(=O)c1ccc(-n2cncn2)cc1)c1ccccc1,test_scaffolds
C=CCNC(=O)c1c(-n2c(C)ccc2C)sc(C)c1C,test_scaffolds
O=C(CCc1ccsc1)N1CCc2ccccc2C1,test_scaffolds
CC(=O)N1CCN(C(=O)c2ccc(-n3cccn3)cc2)CC1,test_scaffolds
CC(=O)NC(C(=O)Nc1ccc2ccccc2n1)C(C)C,test_scaffolds
CCCc1cc(C(=O)Nc2cc(C)on2)sc1C,test_scaffolds
CNC(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CC(=O)NC(CC(=O)NCCc1ccccn1)c1ccc(Cl)cc1,test_scaffolds
O=C(CN1C(=O)CSc2ccccc21)NCCc1cccs1,test_scaffolds
CCc1ccc(C(C)NC(=O)Cc2ccc(NC(C)=O)cc2)cc1,test_scaffolds
CCCCNc1nnc(SC2CC(C)OC2=O)s1,test_scaffolds
CNc1nc(SC2CC(C)OC2=O)nc2ccccc12,test_scaffolds
CC(=O)NCc1ccc(C(=O)OCc2nc3ccccc3o2)cc1,test_scaffolds
COc1ccccc1NC(=O)c1c(C)noc1C(C)C,test_scaffolds
CC(=O)Nc1ccc(CC(=O)OC2CCCCC2)cc1,test_scaffolds
O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)C1CCCO1,test_scaffolds
O=C(Nc1cccc(-n2cnnn2)c1)c1cccnc1SC(F)F,test_scaffolds
CC(NC(=O)c1cc2ccccc2oc1=O)c1nc2ccccc2[nH]1,test_scaffolds
CC(NC(=O)C1COc2ccccc2O1)c1nc2ccccc2[nH]1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NC(C)c2nc3ccccc3[nH]2)s1,test_scaffolds
CCNC(=O)C(C)NC(=O)c1cc(C)nc2ccc(C)cc12,test_scaffolds
CCNC(=O)C(C)NC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
C=CCNc1nc(C(=O)OCc2nc3ccccc3nc2C)cs1,test_scaffolds
CCC1CCCCN1C(=O)COc1cccc(C#N)c1,test_scaffolds
O=C(CC1C=CCC1)Nc1nc(-c2cccnc2)cs1,test_scaffolds
Cc1cnc(C(=O)NCCc2ccc(OC(F)F)cc2)cn1,test_scaffolds
Cc1noc(C)c1C(=O)OCc1cc(Cl)c2c(c1)OCCO2,test_scaffolds
CSc1ccc(Cn2cnc3c(cnn3C)c2=O)cc1,test_scaffolds
COc1cc(Cn2cnc3c(cnn3C)c2=O)ccc1OC(F)F,test_scaffolds
Cc1noc(C)c1COC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C,test_scaffolds
Cc1nc(-c2ccc(Oc3ncnc4sccc34)cc2)no1,test_scaffolds
COc1ccc(-c2ccc(CCC(=O)Nc3cc(C)on3)o2)cc1,test_scaffolds
N#Cc1ccc(COC(=O)c2cccnc2N2CCCC2)cc1,test_scaffolds
CCc1nnsc1C(=O)Nc1cccc(F)c1,test_scaffolds
O=C(Nc1cccc2ccccc12)N(Cc1ccccn1)C1CC1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(OC)c(OC)c1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)CCCCNC(N)=O)n2)cc1,test_scaffolds
CCc1nnsc1C(=O)Nc1cccc(C(=O)OC)c1,test_scaffolds
Cc1nc2ccc(C(=O)N(C)Cc3cccc(Cl)c3)cc2nc1C,test_scaffolds
COc1cccc(CN(C)C(=O)c2ccc3c(c2)CCCC3)c1OC,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2C(=O)NC2CC2)on1,test_scaffolds
CCc1nnsc1C(=O)Nc1cccc(C(N)=O)c1,test_scaffolds
CCCn1nc(C(=O)N(C)Cc2nc3ccccc3s2)ccc1=O,test_scaffolds
Cc1noc(C)c1CCC(=O)NCCc1ccc2c(c1)OCO2,test_scaffolds
Cc1cccc(N2CC(C(=O)N(C)Cc3ccsc3)CC2=O)c1C,test_scaffolds
Cc1nc2ccc(C(=O)N(C)Cc3ccsc3)cc2nc1C,test_scaffolds
CCCC(NC(=O)c1ccc2nc(C)c(C)nc2c1)c1ccccc1,test_scaffolds
Cc1nc2ccccc2nc1COC(=O)c1cccnc1,test_scaffolds
CC(Sc1cccc2cccnc12)C(=O)N(C)C,test_scaffolds
CNc1nnc(SCc2nnc(-c3ccccc3Cl)o2)s1,test_scaffolds
O=C(NCCN1CCCCCC1=O)c1ccc2[nH]cnc2c1,test_scaffolds
COc1ccc(C(=O)NC(C)c2ccc3c(c2)OCCCO3)c(O)c1,test_scaffolds
COC(=O)c1cc(-c2ccco2)nc2c1cnn2C1CCCC1,test_scaffolds
COC(=O)c1ccc(CNC(=O)c2ccc[nH]2)cc1,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2ccc(OC)c(OC)c2)cc1F,test_scaffolds
CN(Cc1ccc(Br)cc1)C(=O)c1ccc[nH]1,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)c2ccc[nH]2)cc1,test_scaffolds
COc1ccc(C)cc1C(=O)NCCC(=O)N1CCCC1,test_scaffolds
COc1ccc(C)cc1CN(C)C(=O)c1cccn1C,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NC(c2ccc(F)cc2)C(C)C)cc1,test_scaffolds
CCc1nnsc1C(=O)N1CCC(C(=O)Nc2ccccc2)CC1,test_scaffolds
O=C(CC1OC(=O)c2ccccc21)NCCc1cccc(F)c1,test_scaffolds
CC1CC1CNC(=O)C(C)n1cnc2ccccc21,test_scaffolds
CC(=O)C(C)OC(=O)c1c(C)nc2ccccc2c1C,test_scaffolds
CCCCCc1nnc(NC(=O)c2cnc3sccn3c2=O)s1,test_scaffolds
CCN(CC)C(=O)c1c(C)oc2ncn(C)c(=O)c12,test_scaffolds
CNC(=O)c1ccccc1NC(=O)CCOc1cc(C)ccc1C,test_scaffolds
O=C(CCc1nnc(-c2ccccc2)o1)N1CCc2ccccc2C1,test_scaffolds
O=C(CCc1nnc(-c2ccccc2)o1)NCC1CCCO1,test_scaffolds
O=C(CCn1ccc2ccccc21)N1CCOCC1,test_scaffolds
O=C(CCc1cccnc1)N1CCc2ccccc21,test_scaffolds
Cc1csc(=O)n1CCCC(=O)N1CC(=O)Nc2ccccc21,test_scaffolds
Cc1cc(C(=O)N2CC=C(c3ccccc3)CC2)c(C)s1,test_scaffolds
Cc1ccc(CC(=O)N2CCN(C(=O)C3CC3)CC2)cc1,test_scaffolds
CC(C)C(=O)N1CCN(C(=O)CC2C=CCC2)CC1,test_scaffolds
Cc1occc1C(=O)N1CCN(C(=O)C(C)C)CC1,test_scaffolds
CCOc1ccc(Oc2ccccc2NC(=O)C2CCC(=O)N2)cc1,test_scaffolds
COC(=O)C(NC(=O)c1ccc2ccccc2n1)C(C)C,test_scaffolds
CSc1ccc(CN(C)Cc2nc(N)nc(N)n2)cc1,test_scaffolds
COc1ccc(CN(C)Cc2nc(N)nc(N)n2)cc1F,test_scaffolds
Cc1cc(NC(=O)c2ccc(OCc3c(C)noc3C)cc2)no1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
N#Cc1cccc(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
CCc1ccccc1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
Cc1nc2ccc(NC(=O)c3ccoc3C)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)c3cccnc3)cc2o1,test_scaffolds
Clc1ccc(-c2nc(CN3CCOCC3)no2)cc1,test_scaffolds
O=C(NCCC1CCCO1)c1cc(-c2ccncc2)nc2ccccc12,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C2Cc3ccccc3O2)cc1C,test_scaffolds
O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(=O)[nH]c2)CC1,test_scaffolds
CCN(C(=O)CCn1cnc2ccccc2c1=O)c1ccccc1C,test_scaffolds
NS(=O)(=O)Nc1cccc(CNC(=O)C2CC2)c1,test_scaffolds
Cc1ccc(C2CCCN2C(=O)c2cnc(C)cn2)cc1,test_scaffolds
Cc1ccc(C2CCCN2C(=O)c2ccc3c(c2)OCC(=O)N3)cc1,test_scaffolds
Cc1ccc(C2CCCN2C(=O)CN2CCCC2=O)cc1,test_scaffolds
Cc1cccn2c(=O)cc(CSc3nncc4ccccc34)nc12,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1ccc(CS(N)(=O)=O)cc1,test_scaffolds
CNC(=O)c1ccccc1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
O=C(Nc1ccc(-n2cccn2)nc1)c1c(F)cccc1F,test_scaffolds
Cc1ccc(C2CCCN2C(=O)Nc2cccnc2)cc1,test_scaffolds
COc1cccc(N2CC(C(=O)Nc3cc(F)ccc3C)CC2=O)c1,test_scaffolds
CC(NC(=O)C1CCCN(C(=O)c2cccs2)C1)c1ccccc1,test_scaffolds
N#Cc1cccc(NC(=O)C2CCCN(C(=O)c3cccs3)C2)c1,test_scaffolds
Cc1ccccc1NC(=O)C1CCCN(C(=O)c2cccs2)C1,test_scaffolds
O=C(Nc1ccc(F)cc1)C1CCCN(C(=O)c2cccs2)C1,test_scaffolds
COc1ccc(NC(=O)C2CCCN(C(=O)c3cccs3)C2)cc1,test_scaffolds
CC1CCN(S(=O)(=O)NCCCSc2ccccc2)CC1,test_scaffolds
NC(=O)N1CCCC(C(=O)NCc2ccc(C(F)(F)F)cc2)C1,test_scaffolds
CC1CN(CC(=O)N(CCC(N)=O)c2ccccc2)CC(C)O1,test_scaffolds
O=c1c2ccccc2nnn1Cc1ccc(C(F)(F)F)cc1,test_scaffolds
COc1cccc(N(C)S(=O)(=O)c2cc(C)sc2C)n1,test_scaffolds
CC(C)C(=O)N1CCN(C(C)c2ccc(F)cc2)CC1,test_scaffolds
CN(CC1CCCCC1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
O=S(=O)(NCCc1cccnc1)c1ccc2c(c1)OCCCO2,test_scaffolds
Cc1cc2n(CC(O)c3ccc(Cl)cc3)c(C)cc(=O)n2n1,test_scaffolds
CC(NC(=O)C1CCCc2ccccc21)c1ccccn1,test_scaffolds
O=C(Nc1ccc(N2CCOCC2)cn1)c1cc2cc(F)ccc2[nH]1,test_scaffolds
O=S(=O)(c1cccc(F)c1)N(Cc1ccco1)C1CC1,test_scaffolds
O=S(=O)(c1ccccc1F)N(Cc1ccco1)C1CC1,test_scaffolds
O=S(=O)(c1cccc(Cl)c1)N(Cc1ccco1)C1CC1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N(Cc2ccco2)C2CC2)c1,test_scaffolds
Cc1cccc(CNS(=O)(=O)c2cccc3cc(C)cnc23)c1,test_scaffolds
COc1ncccc1C(=O)Nc1ccc(-c2nnnn2C2CC2)cc1,test_scaffolds
Cc1c(C(=O)NCC(O)c2ccc(Cl)cc2)oc2ccc(F)cc12,test_scaffolds
Cc1cccc(C(O)=NCC(c2cccs2)N2CCCC2)n1,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2ccc(C(N)=O)cc2)cc1,test_scaffolds
CC(C)(C)c1nc(CSc2ccc(C(=O)N3CCCC3)cn2)no1,test_scaffolds
Cn1ccc(NC(=O)COc2ccc3oc4ccccc4c3c2)n1,test_scaffolds
O=C(NCc1ccco1)c1cnn(-c2ccccc2)c1C1CC1,test_scaffolds
COCCNC(=O)c1ccc(CSc2ccccc2)o1,test_scaffolds
O=C(Nc1nccs1)C1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
O=C(c1cnn(-c2ccccc2)c1C1CC1)N1CCOCC1,test_scaffolds
CNC(=O)c1ccccc1NC(=O)CCOc1ccc(C)c(C)c1,test_scaffolds
CNC(=O)c1ccccc1NC(=O)CCOc1cc(C)cc(C)c1,test_scaffolds
CSc1ccc(NC(=O)CCCNC(=O)C2CC2)cc1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2csc(-c3ccc(C)o3)n2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2ccn(-c3ccccc3)n2)c(=O)[nH]1,test_scaffolds
CC(OC(=O)c1cncc(Br)c1)c1ccccc1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)Oc1ccc(-n2cnnn2)cc1,test_scaffolds
Cc1ccc(-c2nnc(CCC(=O)N3CCc4ccccc43)o2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(NC(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
Cc1ccc(OCCNC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
COc1ccccc1CN(C)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccccc1C(=O)NCC(C)C,test_scaffolds
Cc1ccccc1C(C)NC(=O)c1cc(Cl)c[nH]1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2ccc(C)cc2)c1,test_scaffolds
Cc1nc(NC(=O)CCc2nc(-c3cccs3)no2)sc1C,test_scaffolds
O=C(NCCc1ccco1)c1cc(S(=O)(=O)N2CCCC2)c[nH]1,test_scaffolds
CCNC(=O)CN(CC)C(=O)c1sc(C)nc1-c1ccccc1,test_scaffolds
COc1cc(OC)c(OC)cc1CNC(=O)c1cc(Cl)c[nH]1,test_scaffolds
O=C(NCc1ccc(N2CCCC2=O)cc1)c1c[nH]c2ccccc12,test_scaffolds
O=C(Cn1ncc2ccccc2c1=O)NCc1nnc2n1CCC2,test_scaffolds
Cc1ccc(OCCC(=O)Nc2cccc(C(=O)N(C)C)c2)cc1C,test_scaffolds
COc1cc(OC)cc(C(=O)N(Cc2ccco2)C2CC2)c1,test_scaffolds
O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCCC1CCCC1,test_scaffolds
COc1ccccc1CNC(=O)Cn1nnc(-c2ccco2)n1,test_scaffolds
O=C(Cn1nnc(-c2ccco2)n1)NCc1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)Cn2nnc(-c3ccco3)n2)cc1F,test_scaffolds
COc1cccc(CNC(=O)Cn2nnc(-c3ccco3)n2)c1,test_scaffolds
CN(Cc1ccc(C(=O)NCC(F)(F)F)cc1)c1ncccn1,test_scaffolds
O=C(c1ccccc1)N1CCCN(c2ncccn2)CC1,test_scaffolds
O=C(CNc1cccc(Cl)c1N1CCOCC1)NCc1ccco1,test_scaffolds
COCC(=O)Nc1cccc(NCc2nc(-c3cccs3)no2)c1,test_scaffolds
COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2C(N)=O)c1,test_scaffolds
NC(=O)C1(c2cccc(Br)c2)CCCC1,test_scaffolds
CS(=O)(=O)N1CCC(NC(=O)c2csc3c2CCCC3)CC1,test_scaffolds
Cc1nc2ccccc2nc1N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
CC(=O)NCCCNS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
COc1ccc(-c2nnc(C(C)Nc3ccc(OC)nc3)o2)cc1,test_scaffolds
NC(=O)C(Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,test_scaffolds
NC(=O)C(Nc1ccc(F)c(NC(=O)C2CC2)c1)c1ccccc1,test_scaffolds
CCC(CC)NC(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
CCCNC(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
COCC(C)NC(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
Cc1cnc(NC(=O)C2CCN(C(=O)c3ccsc3)CC2)s1,test_scaffolds
CC(=O)Nc1cccc(-n2nnnc2SCc2ccccc2F)c1,test_scaffolds
CC(=O)Nc1cccc(-n2nnnc2SCc2ccccc2)c1,test_scaffolds
CC(=O)Nc1cccc(-n2nnnc2SCc2ccc(F)cc2)c1,test_scaffolds
CC(=O)Nc1cccc(-n2nnnc2SC2CCCCC2=O)c1,test_scaffolds
CC(=O)Nc1cccc(-n2nnnc2SCc2ccc(C)cc2)c1,test_scaffolds
CC(=O)Nc1cccc(-n2nnnc2SCC2CCCCC2)c1,test_scaffolds
CC(=O)Nc1cccc(-n2nnnc2SCc2ccccc2C)c1,test_scaffolds
CC(=O)Nc1cccc(-n2nnnc2SC(C)c2ccccc2)c1,test_scaffolds
COc1ccc(OCCNC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
CCCn1nc(C(=O)OC(C)C(=O)Nc2cc(C)on2)ccc1=O,test_scaffolds
COc1ccccc1CNC(=O)CSc1nc(=O)[nH]c(C)c1C#N,test_scaffolds
Cc1[nH]c(=O)nc(SCC(=O)NC(C)c2ccccc2)c1C#N,test_scaffolds
Cc1ccccc1C(C)NC(=O)CSc1nc(=O)[nH]c(C)c1C#N,test_scaffolds
Cc1[nH]c(=O)nc(SCC(=O)NCc2ccccc2F)c1C#N,test_scaffolds
CC(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)s1,test_scaffolds
CC(=O)c1ccc(C(=O)OCC(=O)Nc2c(C)cc(C)cc2C)s1,test_scaffolds
COc1ccc(CNC(=O)c2nc(-c3ccco3)sc2C)cn1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)CCc3cccs3)cc2)co1,test_scaffolds
CN(Cc1ccco1)C(=O)C1CCN(C(=O)c2ccsc2)CC1,test_scaffolds
CC(=O)c1ccc(C(=O)OC(C)C(=O)N(C)c2ccccc2)s1,test_scaffolds
CC(=O)c1ccc(C(=O)OCc2nnc(-c3cccs3)o2)s1,test_scaffolds
O=C1CN(C(=O)C2(c3cccc(Cl)c3)CC2)CCN1,test_scaffolds
COc1ccc(CNC(=O)C(C)OC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
COc1ccccc1CNC(=O)C(C)OC(=O)c1cc(Cl)c[nH]1,test_scaffolds
O=C(CC1CC2CCC1C2)Nc1cccc(-c2nnco2)c1,test_scaffolds
O=C(CCc1ccccc1)NCc1cccnc1-n1ccnc1,test_scaffolds
CC1CN(CCn2nc3ccccn3c2=O)CC(C)O1,test_scaffolds
CC(Oc1ccccc1)C(=O)N(C)Cc1cnn(-c2ccccc2)c1,test_scaffolds
O=S(=O)(c1cccs1)N(Cc1cccs1)C1CC1,test_scaffolds
Cn1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)n1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)c3ccc4[nH]nnc4c3)cc2)co1,test_scaffolds
O=C(NCCc1ccccn1)C1CCCN(c2cnccn2)C1,test_scaffolds
CC(=O)Nc1cccc(-n2cnnc2SCCc2ccccc2)c1,test_scaffolds
CC(C)(C)c1nc(CSc2nnc(-c3ccco3)o2)no1,test_scaffolds
C=CCn1c(N)nnc1SC(C)c1nc(C(C)(C)C)no1,test_scaffolds
CC(c1ccc(S(N)(=O)=O)cc1)N(C)c1ncccn1,test_scaffolds
O=C(c1cccc(F)c1)N1CCCN(c2ncccn2)CC1,test_scaffolds
COc1cc(CN(C)C(=O)NCc2ccccc2)ccc1O,test_scaffolds
Cc1ccc(NC(=O)NCC(O)c2ccc(Cl)cc2)cc1,test_scaffolds
COc1ccccc1NC(=O)NCC(O)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(NC(=O)NCC(O)c2ccc(Cl)cc2)cc1,test_scaffolds
O=C(NCC(O)c1ccc(Cl)cc1)Nc1ccccc1F,test_scaffolds
NC(=O)c1ccc(CN(C(=O)Nc2ccc(F)cc2)C2CC2)cc1,test_scaffolds
O=C(CC1CCCC1)N1CCN(C(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
COc1ccccc1NC(=O)N1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
COc1ccc(NC(=O)N2CCN(C(=O)CC3CCCC3)CC2)cc1,test_scaffolds
O=C(CC1CCCC1)N1CCN(C(=O)Nc2ccccc2F)CC1,test_scaffolds
Cc1cc(NC(=O)N(Cc2cccs2)C2CC2)no1,test_scaffolds
CC(NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C1CCCO1,test_scaffolds
O=C(NCc1cccnc1)C1Cc2ccccc2O1,test_scaffolds
O=C(CCn1c(=O)oc2cc(Cl)ccc21)N1CCC1,test_scaffolds
Cc1ccc(-c2nnc(CCC(=O)N3CCNC(=O)C3)o2)cc1,test_scaffolds
COC(=O)c1cn(CC(=O)Nc2cc(C)on2)c2ccccc12,test_scaffolds
Cc1ccc(NC(=O)C2Cc3ccccc3O2)cc1S(N)(=O)=O,test_scaffolds
CC1c2ccsc2CCN1C(=O)COc1ccccc1,test_scaffolds
Cc1cc(SCc2ccc(C(=O)N3CCCC3)cc2)nc(C)n1,test_scaffolds
CC(=O)Nc1nc(CSc2cc(C)nc(C)n2)cs1,test_scaffolds
CNC(=O)c1ccc(OCCOc2ccc(C#N)cc2)cc1,test_scaffolds
CNC(=O)c1ccc(OCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)cc1,test_scaffolds
CNC(=O)c1ccc(OCCOc2ccc(OC)cc2)cc1,test_scaffolds
CNC(=O)c1ccc(OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,test_scaffolds
CCC(CC)c1nnc(NC(=O)C2CCCN2S(C)(=O)=O)s1,test_scaffolds
COCCn1nc(C(=O)Nc2cc(C)ccn2)ccc1=O,test_scaffolds
O=C(Nc1cccc2cnccc12)C1COc2ccccc2C1,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)C3COc4ccccc4C3)ccc21,test_scaffolds
CNc1snc(C)c1C(=O)Nc1ccc2[nH]c(C(C)(C)C)nc2c1,test_scaffolds
CC(c1ccc(Cl)cc1)N(C)C(=O)c1ccc[nH]1,test_scaffolds
O=C(CN1CCCC1=O)Nc1ccc2c(c1)CCO2,test_scaffolds
CCn1cc(C(=O)Nc2cccc3cccnc23)c2ccccc21,test_scaffolds
Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)CCO3)n1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)CCOc2ccccc2F)c1C,test_scaffolds
CC(C)(C)CC(=O)N1CCN(C2CCCC2)CC1,test_scaffolds
CN(CCOc1ccccc1F)C(=O)c1cc(Br)c[nH]1,test_scaffolds
CN(CCOc1ccccc1F)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CC(NC(=O)c1ccc(=O)[nH]c1)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)CCOc2ccccc2C)c1C,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)CCOc2ccc(F)cc2)c1,test_scaffolds
Cc1cc(N)nc(SCc2cn3c(C)cccc3n2)n1,test_scaffolds
O=C(CCc1ccccc1)N1CCCC(c2nnc3ccccn23)C1,test_scaffolds
CC(=O)Nc1cccc(C(C)NC(=O)NC(C)c2cccc(F)c2)c1,test_scaffolds
O=C(NCc1ccc(-n2cccn2)nc1)NCC1(c2ccccc2)CC1,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)CCO3)cc1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)CCC4)C2)nc1,test_scaffolds
Cc1ccnc(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)c1,test_scaffolds
Cc1cccnc1NC(=O)C1CC(=O)N(c2ccc3c(c2)CCC3)C1,test_scaffolds
Cn1ccc(NC(=O)C2CCCN(c3ncccn3)C2)n1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3ccccc3O)c2n1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2cccc(C(=O)N(C)C)c2)c(C)c1,test_scaffolds
O=C(Nc1ncccn1)C1CC(=O)N(c2cccc(Cl)c2)C1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)CCc2ccc3c(c2)OCO3)cc1,test_scaffolds
Cc1ccc(C2CCCN2C(=O)CNC(=O)C2CCCCC2)cc1,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2ccc(Cl)cc2)cc1OC,test_scaffolds
Cc1cnc(C(=O)N(Cc2cccc(Br)c2)C2CC2)cn1,test_scaffolds
COc1ccc2cc(C(=O)NCCC(=O)N3CCCC3)[nH]c2c1,test_scaffolds
COc1ccc(CNC(=O)C(C)n2cncn2)cn1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)Cc1ccccc1Cl,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(-n2cnc3ccccc32)nc1,test_scaffolds
Cc1nc2cc(NC(=O)CCOCC(F)(F)F)ccc2o1,test_scaffolds
CC(NC(=O)c1cccn1C)c1ccccc1OC(F)F,test_scaffolds
CC1CN(C(=O)CCc2ccc3c(c2)OCO3)C(C)CO1,test_scaffolds
CC(=O)N1CCN(C(C)c2ccc(F)cc2)CC1,test_scaffolds
COC(=O)c1cc(CNC(=O)NCc2ccccc2)ccc1OC,test_scaffolds
O=C(NCCCSc1ccccc1)NCc1ccccc1,test_scaffolds
Cc1cc(C)c(NC(=O)C(C)N2CC(C)OC(C)C2)c(C)c1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2ccc(C(N)=O)cc2)CC1,test_scaffolds
O=C(c1ccc(=O)[nH]c1)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)nc2)cc1,test_scaffolds
Cc1ccc2cc(C(=O)Nc3ccc(C#N)cc3)c(C)nc2c1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(C#N)cc3)cn2)n1,test_scaffolds
COc1cccc(C(=O)Cn2c(=O)cnc3ccccc32)c1,test_scaffolds
COC(=O)c1oc2ccccc2c1CSc1nc(N)cc(N)n1,test_scaffolds
Cc1nc2ccccc2n(C(C(=O)NC2CC2)c2ccccc2)c1=O,test_scaffolds
COc1ccc(C)cc1CC(=O)N(CCO)Cc1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)NCc1ccc(-n2ccnc2)nc1,test_scaffolds
O=C(NCCCCc1ccccc1)NC1CCN(C(=O)C2CC2)CC1,test_scaffolds
COCc1ccccc1CNC(=O)N(C)Cc1ccccc1OC,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
Cn1cnnc1CNC(=O)N1CCN(Cc2cccs2)CC1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CCCNC(=O)C1CC1,test_scaffolds
CC(C)NS(=O)(=O)c1cccc(CNc2ncccn2)c1,test_scaffolds
COC(=O)c1cc(NCc2cc(C(=O)OC)c(C)o2)c(F)cc1F,test_scaffolds
O=C(NCCC(=O)N1CCN(C2CCCC2)CC1)Nc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)CCCNC(=O)C2CC2)c(F)c1,test_scaffolds
CN(CCc1ccccc1)Cc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
Cc1ccc(F)c(NC(=O)CCCNC(=O)C2CC2)c1,test_scaffolds
Cc1nc2cc(NC(=O)c3ccn(-c4ccccc4)n3)ccc2o1,test_scaffolds
Cc1nc2cc(NC(=O)c3ccn(-c4ccc(F)cc4)n3)ccc2o1,test_scaffolds
O=C(C1COCCO1)N1CCCC1c1ccc2c(c1)OCCCO2,test_scaffolds
CC(=O)c1ccc(N2CCN(C(=O)C3CCCO3)CC2)c(F)c1,test_scaffolds
CN(Cc1ccc2c(c1)OCO2)c1cn[nH]c(=O)c1Cl,test_scaffolds
Cn1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)n1,test_scaffolds
COc1ccc(OC)c(C(C)Nc2nccc(OC)n2)c1,test_scaffolds
Cc1nc(C(=O)NC(C)c2ccncc2)nn1-c1ccc(F)cc1,test_scaffolds
CCOc1ncccc1CNS(=O)(=O)N1CC(C)OC(C)C1,test_scaffolds
CC(C)CCN(C1CC1)S(=O)(=O)N1CCCC(C)C1,test_scaffolds
COc1ccccc1-c1csc(-c2c(C)c(C)nn(C)c2=O)n1,test_scaffolds
c1cc2c(cc1-c1csc(C3CC3)n1)OCCO2,test_scaffolds
Cc1ccc(CC(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)cc1C,test_scaffolds
CCC(C)NC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CC(Sc1n[nH]c(N)n1)c1nc(-c2ccco2)no1,test_scaffolds
CCOCc1ccccc1CNC(=O)c1ccc2nc(C)c(C)nc2c1,test_scaffolds
CC(C)COc1ccc(NC(=O)c2cnn3cccnc23)cc1Cl,test_scaffolds
O=C(NCc1ccccc1CN1CCCC1=O)c1cc2ccccc2[nH]1,test_scaffolds
COc1ccccc1C(C)N(C)S(=O)(=O)N1CC(C)OC(C)C1,test_scaffolds
CN(C)c1nc2cc(C(=O)OCCO)sc2n1-c1ccccc1,test_scaffolds
COc1ccc(C(=O)Nc2ccccc2-n2nc(C)cc2C)cc1F,test_scaffolds
Cc1cc(C)n(CC(O)c2ccccc2F)c(=O)c1C(N)=O,test_scaffolds
Cc1nc(C)c(C(=O)N(C)Cc2cnn(Cc3ccccc3)c2)s1,test_scaffolds
CCC(=O)NCCc1ccc(-c2csc(C)n2)cc1,test_scaffolds
C=CCN1C(=O)NC(c2ccsc2)C(C(=O)OC)=C1C,test_scaffolds
COC(=O)C1=C(C)N(CC(C)C)C(=O)NC1c1ccsc1,test_scaffolds
COC(=O)c1cn(CC(=O)Nc2ccccc2O)c2ccccc12,test_scaffolds
COC(=O)CCc1c(C)nc2c(c1C)c(=O)n(CCC#N)n2C,test_scaffolds
Cc1c(C(=O)NCc2ccc(Cl)cc2)cnn1-c1ccccn1,test_scaffolds
Cn1c(=O)[nH]c(=O)c2ccc(C(=O)NCc3ccc(Cl)cc3)nc21,test_scaffolds
Cc1c(C(=O)NCc2ccccc2)cnn1-c1ccccn1,test_scaffolds
Cc1ccc(-n2ncc(C(=O)N3CCOCC3)c2C2CC2)cc1Cl,test_scaffolds
Cc1c(C(=O)NCc2ccccc2Cl)cnn1-c1ccccn1,test_scaffolds
COc1ccc(CNC(=O)c2cnn(-c3ccccn3)c2C)cc1,test_scaffolds
CC(C)C(=O)N1CCCC(C(=O)NC2CCCc3ccccc32)C1,test_scaffolds
Cc1c(C(=O)NCCc2ccc(Cl)cc2)cnn1-c1ccccn1,test_scaffolds
Cc1c(C(=O)NCc2ccc(F)cc2)cnn1-c1ccccn1,test_scaffolds
CCC(C)(C)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1,test_scaffolds
O=C(CCc1ccc(F)c(F)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
Cc1ccc(CNC(=O)c2cnn(-c3ccccn3)c2C)cc1,test_scaffolds
Cc1c(C(=O)NC(C)c2ccc(F)cc2)cnn1-c1ccccn1,test_scaffolds
Cc1c(C(=O)NC(C)c2ccc(F)c(F)c2)cnn1-c1ccccn1,test_scaffolds
CCC(NC(=O)C1CCCN(C(=O)C(C)C)C1)c1ccc(C)cc1,test_scaffolds
Cc1c(C(=O)N(C)C(C)c2ccc(F)cc2)cnn1-c1ccccn1,test_scaffolds
O=C(Nc1nncs1)c1cn(-c2ccccc2)nn1,test_scaffolds
O=C(NC(c1ccccc1)C1CC1)C1CC(=O)N(CC(F)(F)F)C1,test_scaffolds
CC(C)C(=O)N1CCCC(C(=O)NC(c2ccccc2)C2CC2)C1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)NCC(=O)N1CCCC1,test_scaffolds
O=C(CCc1ccc(F)c(F)c1)NCCc1ccccn1,test_scaffolds
O=C(CCc1ccc(F)c(F)c1)Nc1nc(C2CC2)cs1,test_scaffolds
O=C(Nc1cccc(N2CCOC2=O)c1)c1cc2c(s1)CCC2,test_scaffolds
O=C(Nc1cccc2cn[nH]c12)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
Cc1cc(C(C)NC(=O)c2cnn(C)c2)c(C)s1,test_scaffolds
COCc1cccc(C(=O)NCC(C)N2CCc3ccccc32)c1,test_scaffolds
CC(CNC(=O)C1(C)CC1(Cl)Cl)N1CCOCC1,test_scaffolds
CCc1nnsc1C(=O)Nc1cccc(-c2nncn2C)c1,test_scaffolds
O=C(Cc1ccc(-n2cccc2)cc1)Nc1ccc2c(c1)OCO2,test_scaffolds
O=C(c1ccccc1-c1ncc(-c2ccccc2F)o1)N1CCC1,test_scaffolds
CCOC(=O)c1cc2cc(C(=O)N3CCC3)ccc2[nH]1,test_scaffolds
CN1CC(C(=O)NCCOc2ccc3ccccc3c2)CC1=O,test_scaffolds
O=C(Nc1ccccn1)C1CCCN(C(=O)Cc2ccccc2)C1,test_scaffolds
Cc1nc2ccc(OC(F)(F)F)cc2cc1C(=O)N(C)C,test_scaffolds
O=C(NCC(F)(F)F)c1ccc(S(=O)(=O)N2CCCC2)o1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)NCC(F)(F)F)cs2)o1,test_scaffolds
Cc1cc(C(=O)NCC(F)(F)F)c2ccc(F)cc2n1,test_scaffolds
O=C(Cc1ccccc1Cl)NCc1ccnc(-n2cccn2)c1,test_scaffolds
Cc1occc1C(=O)NCc1ccnc(-n2cccn2)c1,test_scaffolds
O=C(NCCS(=O)(=O)NC1CC1)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CC(=O)c1ccc(C(=O)Nc2ccc3[nH]c(C)cc3c2)s1,test_scaffolds
Cc1cc2cc(NC(=O)c3ccc4c(c3)CCO4)ccc2[nH]1,test_scaffolds
O=C(NCc1ccccc1Cn1cncn1)c1ccco1,test_scaffolds
O=C(COc1ccccc1)NCc1ccccc1Cn1cncn1,test_scaffolds
O=C(NCc1ccccc1Cn1cncn1)C1CC=CCC1,test_scaffolds
Cc1cccc(C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)n1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)Nc1ccc2oc(C3CC3)nc2c1,test_scaffolds
Cc1cccc(C(=O)Nc2ccc3oc(C4CC4)nc3c2)n1,test_scaffolds
O=C(c1cncn1-c1ccccc1)N1CCCC(CO)C1,test_scaffolds
COc1ccc(CN(C)C(=O)Cn2ccc(=O)[nH]c2=O)cc1OC,test_scaffolds
COc1ccc(CN(C)C(=O)Cn2ccc(=O)[nH]c2=O)cc1F,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3ccc[nH]c3=O)CC2)cc1F,test_scaffolds
COc1ccc(OC)c(C2CCCN2C(=O)c2ccc(O)cc2)c1,test_scaffolds
N#Cc1cn[nH]c1NC(=O)COc1ccc2ccccc2c1,test_scaffolds
CN(CC(=O)NC1CC1)C(=O)c1ccc(-c2ccccc2)cc1,test_scaffolds
CN1CCN(C(=O)c2cccnc2)C(c2ccccc2)C1,test_scaffolds
CN1CCN(C(=O)CC2C=CCC2)C(c2ccccc2)C1,test_scaffolds
COCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
Cc1c(NCC(=O)N2CCCc3ccccc32)cccc1-n1cnnn1,test_scaffolds
Cc1cc(C(=O)Nn2cnc3ccccc3c2=O)c(C)s1,test_scaffolds
CCN1CCN(C(=O)c2c(C)oc(C)c2C)CC1,test_scaffolds
Cc1[nH]c(C(=O)N2CCC2)c(C)c1C(=O)OC(C)C,test_scaffolds
Cc1oc(C)c(C(=O)NCC(=O)NCc2ccco2)c1C,test_scaffolds
CC(NC(=O)CCc1nc(C(C)(C)C)no1)c1nnc2ccccn12,test_scaffolds
N#CC1(C(=O)N2CCN(Cc3ccccn3)CC2)CCCC1,test_scaffolds
CC(=O)c1cc(C(=O)NC(C)c2ccccc2)n(C)c1,test_scaffolds
CC(=O)c1cc(C(=O)N(C)Cc2ccccc2)n(C)c1,test_scaffolds
CC(=O)c1cc(C(=O)N(C)Cc2ccc(F)cc2)n(C)c1,test_scaffolds
CC(=O)c1cc(C(=O)N(C)Cc2ccc(C)cc2C)n(C)c1,test_scaffolds
CC(=O)c1cc(C(=O)N(C)C(C)c2ccccc2)n(C)c1,test_scaffolds
Cc1cc(COC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)on1,test_scaffolds
CCNC(=O)CSc1nnc(SCc2cccs2)s1,test_scaffolds
CC(=O)Nc1nc(CSc2nnnn2C(C)(C)C)cs1,test_scaffolds
Cc1noc(N)c1C(=O)OC(C)C(=O)N(C)Cc1ccccc1,test_scaffolds
O=C(NCC1CCN(c2ccccc2)C1)c1nc2ccccc2c(=O)[nH]1,test_scaffolds
COc1ccccc1N1CCN(C(=O)CN2CCCNC2=O)CC1,test_scaffolds
Cc1ccc(-c2n[nH]c(-c3ccccc3N)nc2=O)cc1C,test_scaffolds
O=C(OC1CCCCC1)c1ccc(S(=O)(=O)N2CCCC2)o1,test_scaffolds
O=C(CSc1cccs1)NCC(=O)N1CCCC1,test_scaffolds
CCc1ccc(C(=O)NCc2ccc(OC)nc2)o1,test_scaffolds
O=C(NCCCN1CCCC1=O)c1cc(-c2ccc(F)cc2)[nH]n1,test_scaffolds
Cc1cc(=O)n2nc(Sc3ncc4ccccn34)sc2n1,test_scaffolds
Cc1cc(=O)n2nc(N3CCC4(CC3)OCCO4)sc2n1,test_scaffolds
Cc1cccc(N2CCN(C(=O)Cn3ccc(=O)n(C)c3=O)CC2)c1,test_scaffolds
O=c1[nH]c(CN2CCC3(CC2)OCCO3)nc2ccccc12,test_scaffolds
O=c1[nH]c(CN2CCC3(CC2)OCCO3)nc2ccc(Cl)cc12,test_scaffolds
N#Cc1ccccc1CN1CCOc2ccccc21,test_scaffolds
N#Cc1cccc(CN2CCOc3ccccc32)c1,test_scaffolds
c1ccc2c(c1)OCCN2Cc1cccc2cccnc12,test_scaffolds
Cn1c(CN2CCOc3ccccc32)cc(=O)n(C)c1=O,test_scaffolds
COc1cccc2c1N(CC(=O)NCc1cccs1)CCC2,test_scaffolds
O=c1[nH]c(CN2CCCc3cc(F)ccc32)nc2ccccc12,test_scaffolds
N#Cc1ccc(Cl)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCOC(=O)c1cccnc1Oc1ccc2c(c1)OCO2,test_scaffolds
Fc1ccc(Sc2ccc(CN3CCOCC3)cn2)cc1,test_scaffolds
CCOC(=O)c1cccnc1Sc1ccc(F)cc1,test_scaffolds
Cn1c(NCCc2ccccc2F)nc2ccccc2c1=O,test_scaffolds
COc1ccc(NC(=O)NCCc2ccc(F)cc2)cc1NC(C)=O,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1ccc(Cl)cc1,test_scaffolds
CCOCc1ccccc1CNC(=O)NCc1ccccc1Cl,test_scaffolds
Cc1cc(C(=O)Nc2ccc3ccccc3n2)ccc1-n1cnnn1,test_scaffolds
CN(C)C(=O)c1ccc(S(=O)(=O)N2CCCC2)o1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(C(=O)OC2CCCCC2)o1,test_scaffolds
COCCOc1ccc(NC(=O)c2ccoc2C)cn1,test_scaffolds
FC(F)(F)c1ccnc(NCCNc2cnccn2)n1,test_scaffolds
CC(=O)N1CCCN(C(=O)c2sc3nc(C)nc(C)c3c2C)CC1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCC(C(=O)NCC(F)(F)F)CC1,test_scaffolds
O=C(NCCNc1nc2ccccc2s1)c1ccc2c(c1)CCO2,test_scaffolds
Cc1cc(NC(=O)c2ccc3c(c2)NC(=O)CCS3)n(C)n1,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1cccc(-c2ccn[nH]2)c1,test_scaffolds
Cc1cnc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cn1,test_scaffolds
CCc1ccc(C(=O)NCCNc2cnccn2)o1,test_scaffolds
CC1CN(C(C)CNC(=O)C2CC=CCC2)CC(C)O1,test_scaffolds
Cc1ccc(CNC(=O)C2CCCN(C(N)=O)C2)cc1F,test_scaffolds
CC1CN(C(C)CNC(=O)CCc2ccco2)CC(C)O1,test_scaffolds
Nc1nccnc1C(=O)Nc1cccc(Cn2cccn2)c1,test_scaffolds
Cc1ccc(NC(=O)CSc2nnnn2CC2CCCO2)c(C)c1,test_scaffolds
NC(=O)c1cc(N2CCCC(CO)C2)nc2ccccc12,test_scaffolds
NC(=O)C1CC(O)CN1c1nc(N2CCCC2)nc(N2CCCC2)n1,test_scaffolds
CC(OC(=O)c1cccc2c1OC(C)C2C)C(=O)NC1CC1,test_scaffolds
CCC1CN(c2cnn(C)c(=O)c2Cl)CCO1,test_scaffolds
Cc1ccc2nc(COC(=O)CCC(=O)c3cccs3)cn2c1,test_scaffolds
Cc1cc(COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)on1,test_scaffolds
Cc1cc(COC(=O)C2COc3ccccc3O2)on1,test_scaffolds
Cc1cc(COC(=O)c2cc3ccccc3[nH]2)on1,test_scaffolds
COc1ccccc1-c1cc(C(=O)Nc2nc3ccccc3[nH]2)no1,test_scaffolds
O=C(Nc1nncs1)c1cc(-c2cccc(Cl)c2)on1,test_scaffolds
CC(C)c1nc2cc(NC(=O)CNC(=O)c3cccs3)ccc2o1,test_scaffolds
O=C(Cn1cc(Br)ccc1=O)Nc1cccnc1,test_scaffolds
CN(C)C(=O)Cc1nc(CSc2nnnn2C)cs1,test_scaffolds
CC(C)c1nnc(NC(=O)CSc2nncn2-c2ccccc2)o1,test_scaffolds
CN(C)C(=O)Cc1nc(CSc2nncs2)cs1,test_scaffolds
CCNc1nnc(SCc2csc(CC(=O)N(C)C)n2)s1,test_scaffolds
CC(C)n1nnnc1SCc1csc(CC(=O)N(C)C)n1,test_scaffolds
CCn1nnnc1SCc1csc(CC(=O)N(C)C)n1,test_scaffolds
CC(=O)Nc1cc(C)nn1-c1ccc(NC(=O)c2ccoc2C)cc1,test_scaffolds
NC(=O)N1CCCC(C(=O)NCc2ccccc2OC(F)(F)F)C1,test_scaffolds
O=C(Cc1ccccc1F)Nc1ccccc1Cn1cccn1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2cccc(F)c2)no1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(F)cc3)cn2)n1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)NC2CC2)o1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)Nc3cccc(Cl)c3)cn2)n1,test_scaffolds
CSc1cccc(NC(=O)c2sccc2-n2cnnn2)c1,test_scaffolds
Cc1ccc(NC(=O)c2c(C)c(C)n[nH]c2=O)cc1Cl,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(F)cc3F)cn2)n1,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(O)cc1)n2CCOC,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(O)c1)n2CCOC,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(F)cc1)n2CCOC,test_scaffolds
CC1CCC(NC(=O)c2ccc(S(=O)(=O)NC3CC3)o2)CC1,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C)cc1)n2CCOC,test_scaffolds
CC(C)c1cccc(NC(=O)c2sccc2-n2cnnn2)c1,test_scaffolds
CCOc1ccc(NC(=O)c2c(C)c(C)n[nH]c2=O)cc1OC,test_scaffolds
O=C(CC1C=CCC1)NCc1nncn1-c1ccccc1,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(O)c1)n2CC,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1)n2CC,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(F)cc1)n2CC,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC)cc1)n2CC,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1)n2CCOC,test_scaffolds
CC1CN(C(=O)c2ccc(CCNS(C)(=O)=O)s2)CC(C)O1,test_scaffolds
Cc1cc(C)n(CC(=O)N2c3ccccc3CC2C)n1,test_scaffolds
CS(=O)(=O)NCCc1ccc(C(=O)Oc2ccccc2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1,test_scaffolds
Cc1ccccc1CN(C)C(=O)c1ccc(C)n1C,test_scaffolds
CN(Cc1cccs1)C(=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
Cc1ccccc1CCNC(=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
CCN(Cc1cccs1)C(=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
O=C1CCc2cc(C(=O)NCCc3ccccc3F)ccc2N1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)C1CC2CCC1C2,test_scaffolds
Cc1occc1C(=O)NC1CCSc2ccc(Cl)cc21,test_scaffolds
Cc1cccc(N2CCN(C(=O)C3CC=CCC3)CC2)c1,test_scaffolds
CCC(OC(=O)c1cc(C)ccc1O)C(=O)Nc1cc(C)on1,test_scaffolds
NC(=O)c1ccc(COC(=O)Cc2coc(-c3ccccc3)n2)cc1,test_scaffolds
Cc1cc(NC(=O)NCc2ccc(CN3CCOCC3)cc2)no1,test_scaffolds
Cc1cc(NC(=O)N2CCc3ccccc3C2)no1,test_scaffolds
Cc1cccc(OCCCNC(=O)Nc2cc(C)on2)c1,test_scaffolds
CC(C)C(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CN(CCOc1ccccc1)C(=O)c1cc(Br)c[nH]1,test_scaffolds
CCCc1sc(C(=O)NCc2nnc3n2CCCCC3)cc1CC,test_scaffolds
Cc1ccc(OCc2nc(C(=O)Nc3ccn(C)n3)cs2)cc1,test_scaffolds
O=C(c1ccc2c(c1)-c1ccccc1C2)N1CCCC(O)C1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)N(C)C(C)c2ccc(F)cc2)cc1,test_scaffolds
CN(C(=O)c1cnn(-c2ccccc2)c1)C1CCCC1,test_scaffolds
CCOc1cc2c(cc1NC(=O)c1sc(C)nc1C)OC(C)C2,test_scaffolds
CC(OC(=O)c1ccoc1)C(=O)c1ccc(NS(C)(=O)=O)cc1,test_scaffolds
COc1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cn1,test_scaffolds
Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)N1CCNC(=O)C1,test_scaffolds
Cc1nc(C)c(CCC(=O)Nn2cnc3ccccc3c2=O)c(=O)[nH]1,test_scaffolds
CC1CCCCC1NC(=O)Cn1cnc2ccsc2c1=O,test_scaffolds
Cc1ccc(C)c(NC(=O)CN(C)C(=O)Cn2cccn2)c1,test_scaffolds
CN(Cc1cccs1)C(=O)c1cnn(Cc2ccccc2Cl)c1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NC1CCc2ccccc21,test_scaffolds
CC(=O)c1cc(C(=O)NCc2ccc(C)c(F)c2)n(C)c1,test_scaffolds
O=C(NCCc1ccc(OC(F)F)cc1)NC1CC1,test_scaffolds
O=C(NC1CC1)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
O=C(NCCc1ccc(C(F)(F)F)cc1)NC1CC1,test_scaffolds
COC(=O)C1CCN(C(=O)c2occc2C)CC1,test_scaffolds
CC(C)NC(=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2ccccn2)C1,test_scaffolds
CC1CCN(C(=O)C2CCCO2)c2ccccc2S1,test_scaffolds
COC(=O)CCCNC(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
Cc1cccc(N2CC(C(=O)N3CCC3)CC2=O)c1C,test_scaffolds
O=C(CC1Sc2ccccc2NC1=O)Nc1ccc2ccccc2n1,test_scaffolds
Cc1c(C(=O)N(C)C2CCCC2)cnn1-c1ccccc1,test_scaffolds
Cc1ccc(CCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
COc1cc(CC(=O)Nc2cccc(-n3cnnn3)c2C)ccc1C,test_scaffolds
O=C(NCc1ccccc1OC(F)(F)F)c1ccc2nccnc2c1,test_scaffolds
COc1ccc2c(c1)CCCN2C(=O)c1ccccc1OCC(N)=O,test_scaffolds
Cn1c(=O)c2c(ncn2CCOC(=O)C2CCC2)n(C)c1=O,test_scaffolds
CCC(=O)c1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1,test_scaffolds
Cc1nn2c(nc(-n3cnnc3)c3ccccc32)c1Cl,test_scaffolds
COC(=O)c1occc1C=Cc1nc2ccccc2s1,test_scaffolds
COCCNC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N3CCCC3)cc2c1,test_scaffolds
CCCCNC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
COCCCNC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
Cc1ccc2nc(C)c(C(=O)OC(C)C(N)=O)cc2c1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)Nc3ccc(C#N)cc3)cc2c1,test_scaffolds
COC(=O)CCCNC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
CCCNC(=O)C(C)NC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
Cc1ccc2nc(C)c(C(=O)NCCCOCC(C)C)cc2c1,test_scaffolds
CCOCCCNC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
Cc1ccc2nc(C)c(C(=O)NCC(F)(F)F)cc2c1,test_scaffolds
N#Cc1cccc(S(=O)(=O)NCCCCc2ccccc2)c1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OCCOc2ccccc2F)cc1,test_scaffolds
Cc1nc2cc(F)ccc2cc1C(=O)N1CCCC1,test_scaffolds
CCN(CC)C(=O)c1cc2ccc(F)cc2nc1C,test_scaffolds
CCOCCCNC(=O)c1cc2ccc(F)cc2nc1C,test_scaffolds
CC(=O)c1ccccc1NC(=O)c1cc2ccc(F)cc2nc1C,test_scaffolds
Cc1ccc(OCC(=O)N(C)Cc2ccsc2)c2c1C(C)CC2=O,test_scaffolds
Cc1cc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)n(C)n1,test_scaffolds
CN(Cc1cccs1)C(=O)CSc1nccn1C,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(O)c(Cl)c1,test_scaffolds
Cc1cc(C)n(CC(=O)Nc2cccc3ccccc23)c(=O)c1C(N)=O,test_scaffolds
Cc1ccnc(NC(=O)C(C)(C)c2ccccc2)n1,test_scaffolds
Cc1cc(C)nc(NC(=O)C(C)(C)c2ccccc2)n1,test_scaffolds
Cc1ccc(-n2nc(C)cc2NC(=O)C2CCOCC2)cc1,test_scaffolds
Cc1cc(C(=O)NCc2ccccc2Cn2ccnc2)sc1C,test_scaffolds
CC(C)CSc1nnc(NCc2ccco2)s1,test_scaffolds
CCC(CC)NC(=O)c1ccc(OCc2noc(C)n2)cc1,test_scaffolds
COc1ccc(CCNC(=O)c2nccnc2N)cc1,test_scaffolds
Nc1nccnc1C(=O)NCCc1ccc(OC(F)F)cc1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)OCc1nc2ccccc2s1,test_scaffolds
COc1ccccc1CNC(=O)NCc1ccccc1Cl,test_scaffolds
COCCNC(=O)c1cc2cc(OC)ccc2nc1C,test_scaffolds
COCCCNC(=O)c1cc2cc(Cl)ccc2nc1C,test_scaffolds
CC1CN(C(=O)CN2c3ccccc3CCC2C)CCO1,test_scaffolds
COC(=O)CNC(=O)c1cc2cc(OC)ccc2nc1C,test_scaffolds
Cc1nnc(SCCn2cnc3c2c(=O)n(C)c(=O)n3C)s1,test_scaffolds
Cn1c(=O)c2c(ncn2CCSc2nncs2)n(C)c1=O,test_scaffolds
Cc1cc(CNC(=O)c2ccc3nc(C)c(C)nc3c2)ccc1F,test_scaffolds
CC1CN(C(=O)c2cc(C3CC3)nc3ccccc23)CCO1,test_scaffolds
CC1CN(C(=O)CCn2ccc3ccccc32)CCO1,test_scaffolds
CC(=O)c1cc(C(=O)OCc2cc(-c3ccccc3)no2)n(C)c1,test_scaffolds
COC(=O)C(C)OC(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
CCc1nnc(CSc2nnc(-c3ccc(OC)cc3OC)o2)o1,test_scaffolds
Cc1ccc(CCC2CCN(S(C)(=O)=O)CC2)cc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N1Cc2ccccc2CC1C(N)=O,test_scaffolds
COc1ccc2nc(C)c(C(=O)N(C)Cc3ccsc3)cc2c1,test_scaffolds
CCOC(=O)c1c(CN2CCOC(C)C2)nc2ccccc2c1C,test_scaffolds
Cc1ccccc1-n1nnnc1SC(C(N)=O)c1ccccc1,test_scaffolds
O=C(OCCOc1ccccc1F)c1c[nH]nc1-c1ccccc1,test_scaffolds
CC(C)n1ncc2cc(C(=O)OCc3nc4ccccc4o3)cnc21,test_scaffolds
COc1ccc2nc(C(=O)OC(C)C(N)=O)ccc2c1,test_scaffolds
O=C(NCc1cccs1)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2cnc3c(cnn3C(C)C)c2)c(C)c1,test_scaffolds
COC(=O)C(NC(=O)c1ccc2cc(OC)ccc2n1)C(C)C,test_scaffolds
CCOc1ncccc1C(=O)OC(C(N)=O)c1ccccc1,test_scaffolds
CS(=O)(=O)Nc1ccc(-c2csc(-c3ccccc3N)n2)cc1,test_scaffolds
Nc1ccccc1-c1nc(-c2ccc3c(c2)CC(=O)N3)cs1,test_scaffolds
Cc1c(C(=O)c2ccc(N3CCCC3=O)cc2)oc2ccc(F)cc12,test_scaffolds
CNC(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12,test_scaffolds
C=CCNC(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12,test_scaffolds
Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)c(O)c1,test_scaffolds
Cc1cc(C)cc(OCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1,test_scaffolds
O=C(CCSc1nnnn1C1CCCCC1)NC1CCCCC1,test_scaffolds
Cc1nc(SCC(=O)N2CCCC(C)C2)sc1CC(N)=O,test_scaffolds
Cc1cccc(C)c1-n1nnnc1SC1CCCCNC1=O,test_scaffolds
O=C1NCCCCC1Sc1nc2ccccc2c(=O)n1CCCO,test_scaffolds
C=CCn1c(SC2CCCCNC2=O)nc2ccccc2c1=O,test_scaffolds
Fc1ccc(N2CCN(c3ccc4nnnn4n3)CC2)cc1,test_scaffolds
Cc1ccc(Cl)cc1N1CCN(c2ccc3nnnn3n2)CC1,test_scaffolds
Clc1ccc(OCCNc2ccc3nnnn3n2)cc1,test_scaffolds
CCOc1cc2c(cc1CNc1ccc3nnnn3n1)OC(C)C2,test_scaffolds
COc1ccc(OCCNc2ccc3nnnn3n2)cc1,test_scaffolds
CN(CCOc1ccccc1Cl)c1ccc2nnnn2n1,test_scaffolds
CN(CCOc1ccccc1F)c1ccc2nnnn2n1,test_scaffolds
Cc1cccc(OCCN(C)c2ccc3nnnn3n2)c1,test_scaffolds
c1ccc(C2(CNc3ncnc4sccc34)CC2)cc1,test_scaffolds
N#Cc1cccc(NC(=O)c2cccc3ncccc23)c1,test_scaffolds
COc1cc(C)c(NC(=O)c2cccc3ncccc23)cc1OC,test_scaffolds
N#Cc1cccc(NC(=O)CSc2nc(-c3ccco3)n[nH]2)c1,test_scaffolds
CC(C)c1ccccc1NC(=O)CSc1nc(-c2ccco2)n[nH]1,test_scaffolds
CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccco3)n[nH]2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)CSc2nc(-c3ccco3)n[nH]2)cc1,test_scaffolds
CCC(C)NC(=O)CSc1nc(-c2ccco2)n[nH]1,test_scaffolds
O=C(CSc1nc(-c2ccco2)n[nH]1)NCC(F)(F)F,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NCc1nccc2ccccc12,test_scaffolds
Cc1nn(C)c2sc(C(=O)NCC3CCCO3)cc12,test_scaffolds
CC(NC(=O)c1cc(-c2ccco2)on1)c1ccco1,test_scaffolds
CC1CN(C(=O)C2CCN(C(=O)C(C)(C)C)CC2)CCO1,test_scaffolds
O=C(C1CC=CCC1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
CC(=O)c1c(SCC(=O)NC(C)c2ccccc2)nc(=O)[nH]c1C,test_scaffolds
O=C(Cc1cccc2cccnc12)NC1CCCC1,test_scaffolds
O=C(COc1ccc2ccccc2c1)NCc1nnc2n1CCC2,test_scaffolds
CN(Cc1nnc2n1CCC2)S(=O)(=O)c1cc(F)cc(F)c1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)Nc1ccc(OCc2ccccc2)cc1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc(F)cc2F)c1C,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)COc2ccc(F)cc2F)cc1,test_scaffolds
CCCCc1nnc(NC(=O)C2Cc3ccccc3S2)s1,test_scaffolds
NC(=O)C(NCCc1cccs1)c1ccccc1,test_scaffolds
Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)[nH]n2)cc1,test_scaffolds
CC1CN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC(C)O1,test_scaffolds
O=C(CNC(=O)NCc1ccc(F)cc1)NCCc1ccccc1,test_scaffolds
Nc1nccnc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,test_scaffolds
Nc1nccnc1C(=O)N1CCN(c2nccs2)CC1,test_scaffolds
Cc1csc(CNC(=O)Cc2coc3cc(C)c(C(C)C)cc23)n1,test_scaffolds
CCOc1cc2c(cc1NC(=O)c1cnn(C)c1C)OC(C)C2,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1nc(CC(N)=O)cs1,test_scaffolds
COc1ccc(CNC(=O)C(NC(=O)c2cccs2)C(C)C)cn1,test_scaffolds
NC(=O)Nc1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1,test_scaffolds
Cc1cccc(OCC(=O)N2CCc3sccc3C2)c1,test_scaffolds
Cc1ccccc1OCC(=O)N1CCc2sccc2C1,test_scaffolds
O=C1CCCN1CC(=O)N1CCCC1c1ccccc1,test_scaffolds
COc1ccc(CNS(=O)(=O)Cc2ccccc2)cn1,test_scaffolds
O=C(CCn1cncn1)Nc1ccc2c3c(cccc13)CC2,test_scaffolds
CCc1nnsc1C(=O)Nc1nc2c(s1)CCCCC2,test_scaffolds
O=S1(=O)N=C(NCc2ccc(-n3ccnc3)nc2)c2ccccc21,test_scaffolds
CC(=O)c1cc(C#N)c(SCc2csc(C)n2)nc1C,test_scaffolds
O=C(CC1C=CCC1)Nc1ccc(S(=O)(=O)NC2CC2)cc1,test_scaffolds
O=C(NCCC1=CCCCC1)NCc1ccc(Cn2cncn2)cc1,test_scaffolds
CCc1noc(C)c1C(=O)NCc1ccc(Cn2cncn2)cc1,test_scaffolds
Clc1cc(CSc2nc(C3CC3)n[nH]2)cc2c1OCO2,test_scaffolds
COC(=O)c1ccccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
CC(=O)c1ccccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
COc1ccc(OC)c(C(=O)Nc2nnc(CC(C)C)s2)c1,test_scaffolds
Cc1ccccc1CC(=O)Nc1cccc(-n2cnnn2)c1,test_scaffolds
O=C(Nc1nn2cnnc2s1)c1ccc2c(c1)C(=O)c1ccccc1-2,test_scaffolds
O=C(Nc1ccc(NC(=O)C2CC3C=CC2C3)cc1)c1ccco1,test_scaffolds
CC1CC(OC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)C(=O)O1,test_scaffolds
Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)n(C2CC2)c1C,test_scaffolds
Cc1nc(SCC(=O)NC2CCCCCC2)n(C2CC2)c1C,test_scaffolds
Cc1nnc(NC(=O)C(C)Oc2ccc(C(C)(C)C)cc2)s1,test_scaffolds
CC1CCC(NC(=O)C2CC(=O)N(C3CCCC3)C2)CC1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(S(C)(=O)=O)cc1,test_scaffolds
Cc1cc(CSc2nnc(-c3cccs3)n2CCC(N)=O)on1,test_scaffolds
Cc1cc(=O)n2nc(NC3CCC(O)CC3)sc2n1,test_scaffolds
Cc1cc(=O)n2nc(N(C)CC3COc4ccccc4O3)sc2n1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccccc2Cl)cc1OC,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(Cl)cc2)cc1OC,test_scaffolds
C#Cc1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
CC1CN(S(=O)(=O)N2CCC(C(N)=O)CC2)CC(C)O1,test_scaffolds
CC(C)CCNC(=O)C1CC2CCCC(C1)C2=O,test_scaffolds
COc1ccccc1C(C)NS(=O)(=O)N1CC(C)OC(C)C1,test_scaffolds
CCC(CC)NC(=O)C1CC2CCCC(C1)C2=O,test_scaffolds
CC1CN(S(=O)(=O)N(C)C2CCCc3ccccc32)CC(C)O1,test_scaffolds
Cc1ccc(CN(C)S(=O)(=O)N2CC(C)OC(C)C2)c(C)c1,test_scaffolds
CCC(C)(C)NC(=O)C1CC2CCCC(C1)C2=O,test_scaffolds
CC1CN(S(=O)(=O)NC(c2ccccc2)C2CC2)CC(C)O1,test_scaffolds
CN(Cc1ccco1)C(=O)C1CC2CCCC(C1)C2=O,test_scaffolds
CN(C(=O)C1CC(=O)N(c2ccccc2F)C1)c1ccccc1,test_scaffolds
COc1ccc(F)cc1C(=O)NCCC(=O)N1CCCC1,test_scaffolds
COc1ccc(C(=O)C2CCN(C(=O)CCn3cncn3)CC2)cc1,test_scaffolds
O=C(c1ccc(O)cc1)C1CCN(C(=O)C2CCC2)CC1,test_scaffolds
CCC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CC(C)(C)CC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(CCc1nc(-c2ccccc2)no1)NCC#Cc1ccccc1,test_scaffolds
COC(=O)c1ccoc1COc1ccc(C)c2c1C(=O)CC2C,test_scaffolds
CCOc1ccc(CC(=O)NCc2ccc(NC(N)=O)cc2)cc1,test_scaffolds
COc1ccc(C)cc1CC(=O)NCc1ccc(NC(N)=O)cc1,test_scaffolds
Cc1ccc(CC(=O)NCc2ccc(NC(N)=O)cc2)cc1,test_scaffolds
NC(=O)Nc1ccc(CNC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
NC(=O)Nc1ccc(CNC(=O)CCc2ccc3c(c2)OCO3)cc1,test_scaffolds
COC(=O)c1ccoc1COc1ccc(F)c2c1C(=O)CC2C,test_scaffolds
Cc1nn(C)c2ncc(C(=O)N(C)Cc3ccccc3)cc12,test_scaffolds
Cc1ccc(CN(C)C(=O)c2cnc3c(c2)c(C)nn3C)c(C)c1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)Cc3cccs3)cc12,test_scaffolds
CC(=O)c1c(SCC(=O)NCc2ccccc2F)nc(=O)[nH]c1C,test_scaffolds
Cc1oc(-c2ccccc2)nc1CC(=O)N1CCCC1,test_scaffolds
O=C(CCCNC(=O)NC1CCCCC1)Nc1nc2ccccc2[nH]1,test_scaffolds
Cc1oc(-c2ccccc2)nc1CC(=O)N1CCOCC1,test_scaffolds
O=S(=O)(NCc1cccc(C(F)(F)F)c1)N1CCOCC1,test_scaffolds
COc1ccc(CN(C)S(=O)(=O)N2CCOCC2)cc1OC,test_scaffolds
CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)N1CCOCC1,test_scaffolds
CC(C)C(NS(=O)(=O)N1CCOCC1)c1ccccc1,test_scaffolds
COC(=O)C1CCCN1S(=O)(=O)c1c(C)c(C)c(C)c(C)c1C,test_scaffolds
Cc1oc(-c2cccs2)nc1CC(=O)Nc1cccc(C(N)=O)c1,test_scaffolds
CC(c1cccc(NC(=O)c2ccccc2)c1)N(C)C(=O)c1ccoc1,test_scaffolds
CC(=O)Nc1ccc2nc(NC(=O)c3cnn(C)c3)sc2c1,test_scaffolds
COC(=O)CCCN(C)C(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1cnc2ccccc2c1,test_scaffolds
C#Cc1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
CN(Cc1ccc2c(c1)OCCO2)CC(O)c1ccc(F)cc1,test_scaffolds
O=C(Nc1cccnc1)N1CCCC1c1ccc(F)cc1,test_scaffolds
O=C(NC1CCCCC1)c1sccc1S(=O)(=O)N1CCCC1,test_scaffolds
COc1ccc(CN(C)C(=O)c2ccc3cn[nH]c3c2)cc1F,test_scaffolds
CC(NC(=O)c1ccc2cn[nH]c2c1)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
Nc1nccnc1C(=O)NCc1ccc(-n2cccn2)nc1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)Nc2cccc(C(=O)N(C)C)c2)c1,test_scaffolds
Cc1c(C(=O)Nc2cccc(C(=O)N(C)C)c2)sc2ccccc12,test_scaffolds
O=C(NCc1ccc(C(=O)N2CCCC2)cc1)c1ccc[nH]c1=O,test_scaffolds
CC(=O)Nc1ccc(CNC(=O)c2ccc3nc(C)c(C)nc3c2)cc1,test_scaffolds
CC(=O)Nc1ccc(CNC(=O)c2ccc[nH]2)cc1,test_scaffolds
COc1ccc(CNS(=O)(=O)Cc2ccc(F)cc2)cn1,test_scaffolds
COC(=O)C(CC(C)C)NC(=O)c1cccc2ncccc12,test_scaffolds
CC(C)C(NC(N)=O)C(=O)NCCc1cccc2cccnc12,test_scaffolds
COCC(C)NC(=O)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
Cc1ccc(C)c(OCCC(=O)Nc2ccc(NC(N)=O)cc2)c1,test_scaffolds
NC(=O)Nc1ccc(NC(=O)c2cc3cc(F)ccc3s2)cc1,test_scaffolds
NC(=O)Nc1ccc(NC(=O)Cc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
Cc1ccccc1CC(=O)N1CC=C(c2c[nH]c3ncccc23)CC1,test_scaffolds
O=C(NCc1ccco1)c1ccc(SCc2cscn2)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)nc1,test_scaffolds
COC(=O)c1cc(C#N)c(=O)n(Cc2cc(-c3ccccc3)on2)c1,test_scaffolds
COc1ccccc1CC(=O)NCc1ccc(C(=O)N(C)C)cc1,test_scaffolds
O=C(NC1CCC(C(F)(F)F)CC1)c1ccc(=O)[nH]c1,test_scaffolds
O=C(C1CC=CCC1)N1CCCC1c1ccncc1,test_scaffolds
O=C(Cn1cncn1)Nc1ccc2c3c(cccc13)CC2,test_scaffolds
O=C1CCCN1CC(=O)N1CCCC1c1ccc(F)cc1,test_scaffolds
CNC(=O)Nc1ccc(NC(=O)CCOc2cc(C)ccc2C)cc1,test_scaffolds
CNC(=O)Nc1ccc(NC(=O)c2cc3cc(F)ccc3s2)cc1,test_scaffolds
CNC(=O)Nc1ccc(NC(=O)c2cc3cc(C)ccc3nc2C)cc1,test_scaffolds
CNC(=O)Nc1ccc(NC(=O)Cc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
COc1ccc(C2CCCCCN2C(=O)c2ccc(=O)[nH]c2)cc1,test_scaffolds
O=C(NCC(=O)N1CCCC1)c1cccc2ncccc12,test_scaffolds
N#Cc1ccccc1OCC(=O)NC(C1CC1)C1CC1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)CCC(=O)c1ccc2c(c1)CCCC2,test_scaffolds
CC(C)C(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
CCN(Cc1cccs1)C(=O)c1cc(C2CC2)on1,test_scaffolds
CNC(=O)C1CCN(C(=O)c2ccc3c(c2)CCC3)CC1,test_scaffolds
CNC(=O)C1CCN(C(=O)C2C(C=C(C)C)C2(C)C)CC1,test_scaffolds
CCC(NC(=O)c1cc(C(C)=O)cn1C)c1ccc(Cl)cc1,test_scaffolds
O=C(c1ccc(O)c(Cl)c1)N1CCCC1c1ccccc1,test_scaffolds
CN(C)C(=O)C1CCCN(C(=O)c2ccco2)C1,test_scaffolds
O=C(C1CCCO1)N1CCCC1Cc1ccccc1,test_scaffolds
CN(C)C(=O)CN(C)C(=O)C1CC2CCCC(C1)C2=O,test_scaffolds
N#Cc1ccccc1Sc1ccccc1C(=O)N1CCC1,test_scaffolds
CC(C)(C)C(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CC(C)CCC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CC(C)(C(=O)NCc1ccc(NC(N)=O)cc1)c1ccccc1,test_scaffolds
C#CC(CC)(CC)NC(=O)c1cnc2ccccn2c1=O,test_scaffolds
COCC(=O)Nc1cc(Cl)ccc1Sc1nncn1C,test_scaffolds
Cc1cc(CNc2cccc(S(=O)(=O)N3CCCC3)c2)no1,test_scaffolds
O=C(Cc1ccccc1F)Nc1cccc(C#Cc2ccccn2)c1,test_scaffolds
COc1ccccc1CC(=O)Nc1cccc(C#Cc2ccccn2)c1,test_scaffolds
Cc1c(C(=O)N(C)C2CCc3ccccc32)oc2ccc(F)cc12,test_scaffolds
CC(=O)Nc1ccc(CC(=O)N(C)C2CCc3ccccc32)cc1,test_scaffolds
COC(=O)c1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
O=C(NCCc1ccco1)c1ccc(-n2cncn2)nc1,test_scaffolds
COc1ccc(NC(=O)c2c(C)noc2C(C)C)cc1OC(F)F,test_scaffolds
CN(C(=O)Cc1ccc(N2CCCC2=O)cc1)C1CCc2ccccc21,test_scaffolds
Cc1[nH]ncc1CCCNc1nc(C(F)(F)F)nc2ccccc12,test_scaffolds
O=C(Nc1ccn(-c2ccccc2)n1)c1ccccn1,test_scaffolds
Cc1ccc(-c2nc(Cn3nc(C)c(C)c(C#N)c3=O)no2)cc1,test_scaffolds
O=C(NCC1CC1)c1ccc(N2CCCCC2=O)cc1,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1CC(O)c1ccccc1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)C(C)NC(=O)OCc1ccccc1,test_scaffolds
CC(C1CC1)N(C)c1ccc2nnc(C(F)(F)F)n2n1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1cccc(F)c1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)N(C)C(C)C2CC2)c1,test_scaffolds
O=C(CCOc1cccc(F)c1)Nc1ccc2c(c1)OCO2,test_scaffolds
NC(=O)c1ccc(NC(=O)CCOc2cccc(F)c2)cc1,test_scaffolds
CN(C(=O)COc1ccccc1C#N)C1=CCCC1,test_scaffolds
O=C(Nc1ccccn1)c1csc(COc2ccc(Cl)cc2)n1,test_scaffolds
COCC(=O)N1CCN(C)c2nc3ccccc3nc21,test_scaffolds
O=C(Cc1ccsc1)Nc1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
CN(C(=O)COc1ccc(Cl)cc1C(N)=O)C1=CCCC1,test_scaffolds
COCCSc1cc(C(N)=O)c2ccccc2n1,test_scaffolds
CC(OCCCNC(=O)c1ccc2[nH]cnc2c1)c1ccccc1,test_scaffolds
Cc1cc(Nc2ccc(CC#N)cc2)n2ncnc2n1,test_scaffolds
Cc1nnc(Sc2ccc(C#N)cn2)n1C1CCCCC1,test_scaffolds
CC(=O)c1c(C)nc(C2CC2)nc1SCC(=O)NC1CC1,test_scaffolds
CN(Cc1ccsc1)C(=O)c1cccc2cn[nH]c12,test_scaffolds
Cc1ccc(SC(C)C(=O)NCCNC(=O)c2ccccc2)cc1,test_scaffolds
Cc1ccc(C(=O)NCCNC(=O)c2ccccc2)cc1-n1cccc1,test_scaffolds
CC1CC(C)CN(C(=O)c2cc3ccccc3[nH]c2=O)C1,test_scaffolds
O=C1CCc2cc(C(=O)N3CCC(c4ccccc4)CC3)ccc2N1,test_scaffolds
Cc1occc1C(=O)N1CCN(C(=O)CC(C)C)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
O=C(NCCNC(=O)c1ccco1)c1ccc(Cn2cncn2)cc1,test_scaffolds
O=C1Nc2ccccc2OC1CC(=O)N(Cc1ccccc1)C1CC1,test_scaffolds
CC(=O)c1cc(C(=O)N(C)Cc2ccccc2C(F)(F)F)n(C)c1,test_scaffolds
Cc1ccc(C(=O)NCCc2cccnc2)cc1C,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)c2cnn3cccnc23)c1,test_scaffolds
CC(C)c1ccc(NC(=O)c2cnn3cccnc23)cc1,test_scaffolds
CC(C)c1ccccc1NC(=O)c1cnn2cccnc12,test_scaffolds
CCOc1ccccc1NC(=O)c1cnn2cccnc12,test_scaffolds
O=C(Nc1ccc(OC(F)F)cc1)c1cnn2cccnc12,test_scaffolds
O=C(CC1C=CCC1)N1CCOC(c2ccccc2)C1,test_scaffolds
O=C(NCCN1CCN(C(=O)c2cnccn2)CC1)c1ccco1,test_scaffolds
C#Cc1cccc(NC(=O)c2cnn3cccnc23)c1,test_scaffolds
Cc1cc(C)nc(N2CCCC2c2cccnc2)n1,test_scaffolds
CC1CN(C(=O)C2CCN(C(=O)C(C)C)CC2)CC(C)O1,test_scaffolds
O=S(=O)(NCC1CC1)c1ccc(Cl)cc1F,test_scaffolds
O=S(=O)(NCC1CC1)c1ccc(Cl)cc1C(F)(F)F,test_scaffolds
O=S(=O)(NCC1CC1)c1ccc(C(F)(F)F)cc1,test_scaffolds
COC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC2CC2)c(Cl)c1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NC2CCN(C(=O)C3CC3)CC2)c1,test_scaffolds
CC(C)CC(=O)N1CCN(C(C)C(=O)Nc2ccccc2F)CC1,test_scaffolds
NC(=O)C1(c2ccc(Br)cc2)CCCC1,test_scaffolds
COCC(=O)Nc1ccc(Cl)c2ncccc12,test_scaffolds
O=C(NCC1CC1)C1Cc2ccccc2CN1C(=O)c1ccco1,test_scaffolds
CC(C#N)(NC(=O)Cn1c(=O)oc2ccccc21)C1CC1,test_scaffolds
Cc1nnc(COC(=O)c2ccc3ncsc3c2)o1,test_scaffolds
CC(=O)Nc1ccc(OCC(=O)N(C)Cc2cccs2)cc1,test_scaffolds
CN(C)C(=O)Cc1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
CN(C)C(=O)Cc1nc(-c2cccc(Br)c2)cs1,test_scaffolds
CCc1ccc(-c2csc(CC(=O)N(C)C)n2)cc1,test_scaffolds
O=C(NCc1nncn1-c1ccccc1)c1cccs1,test_scaffolds
Cc1ccsc1C(=O)NCc1nncn1-c1ccccc1,test_scaffolds
Cc1nn(-c2ccccc2)cc1CCCNC(=O)c1ccc[nH]c1=O,test_scaffolds
Cc1c(C(=O)NC(C)C)sc2ncc(C(=O)NC(C)C)cc12,test_scaffolds
Nc1nn(C(=O)c2cccnc2N2CCOCC2)c2ccccc12,test_scaffolds
N#Cc1ccc(NC(=O)NCC(O)c2ccc(F)c(F)c2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCC(O)c2ccc(F)c(F)c2)cc1,test_scaffolds
COc1ccc(NC(=O)NCC(O)c2ccc(F)c(F)c2)cc1,test_scaffolds
Cc1cccc(NC(=O)NCC(O)c2ccc(F)c(F)c2)c1,test_scaffolds
COc1ccccc1NC(=O)NCC(O)c1ccc(F)c(F)c1,test_scaffolds
O=C(NCC(O)c1ccc(F)c(F)c1)Nc1ccc(F)cc1,test_scaffolds
O=C(NCC(O)c1ccc(F)c(F)c1)Nc1cccc(Cl)c1,test_scaffolds
N#Cc1ccc(NC(=O)NCC(O)c2ccc(F)cc2F)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCC(O)c2ccc(F)cc2F)cc1,test_scaffolds
COc1ccc(NC(=O)NCC(O)c2ccc(F)cc2F)cc1,test_scaffolds
COc1ccccc1NC(=O)NCC(O)c1ccc(F)cc1F,test_scaffolds
O=C(NCC(O)c1ccc(F)cc1F)Nc1ccc(F)cc1,test_scaffolds
O=C(NCC(O)c1ccc(F)cc1F)Nc1ccc(Cl)cc1,test_scaffolds
N#Cc1ccc(NC(=O)NCC(O)c2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(NC(=O)NCC(O)c2ccc(F)cc2)cc1,test_scaffolds
Cc1cccc(NC(=O)NCC(O)c2ccc(F)cc2)c1,test_scaffolds
COc1ccccc1NC(=O)NCC(O)c1ccc(F)cc1,test_scaffolds
O=C(NCC(O)c1ccc(F)cc1)Nc1ccc(F)cc1,test_scaffolds
COc1ccc(OC)c(C(O)CNC(=O)Nc2ccc(C#N)cc2)c1,test_scaffolds
COc1ccc(NC(=O)NCC(O)c2cc(OC)ccc2OC)cc1,test_scaffolds
COc1ccc(OC)c(C(O)CNC(=O)Nc2ccccc2)c1,test_scaffolds
COc1ccc(OC)c(C(O)CNC(=O)Nc2ccccc2OC)c1,test_scaffolds
COc1ccc(OC)c(C(O)CNC(=O)Nc2ccc(F)cc2)c1,test_scaffolds
COc1ccc(C(O)CNC(=O)Nc2ccc(C#N)cc2)cc1,test_scaffolds
COc1ccc(C(O)CNC(=O)Nc2ccc(C(C)=O)cc2)cc1,test_scaffolds
COc1ccc(C(O)CNC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
O=C(Nc1nc2ccccc2s1)N(CCO)C1CC1,test_scaffolds
N#Cc1cccnc1N1CCCN(C(=O)C2CCCC2)CC1,test_scaffolds
CC(C)NC(=O)N1CCCC(C(=O)NC(C)c2ccccc2)C1,test_scaffolds
CC(NC(=O)c1ccc(Cn2ccnc2)cc1)c1ccccc1,test_scaffolds
O=C(NCc1ccc(Cl)cc1)c1ccc(Cn2ccnc2)cc1,test_scaffolds
CC(C)NC(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1,test_scaffolds
O=C(NCc1ccccc1Cl)c1ccc(Cn2ccnc2)cc1,test_scaffolds
COc1ccc(CNC(=O)c2ccc(Cn3ccnc3)cc2)cc1,test_scaffolds
COc1ccccc1CNC(=O)c1ccc(Cn2ccnc2)cc1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1ccc(Cn2ccnc2)cc1,test_scaffolds
Cc1ccc(CNC(=O)C2CCCN(C(=O)NC(C)C)C2)cc1,test_scaffolds
CC(C)NC(=O)N1CCCC(C(=O)NCc2ccccc2F)C1,test_scaffolds
O=C(NCc1ccccc1F)c1ccc(Cn2ccnc2)cc1,test_scaffolds
COc1cccc(CNC(=O)C2CCCN(C(=O)NC(C)C)C2)c1,test_scaffolds
O=C(NCCNc1ncccn1)c1cc2cc(F)ccc2[nH]1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2ccccc2)no1,test_scaffolds
COc1cccc(CNC(=O)c2ccc(Cn3ccnc3)cc2)c1,test_scaffolds
O=C(COC(=O)c1cc[nH]n1)Nc1ccc(Cl)cc1C(F)(F)F,test_scaffolds
NC(=O)c1ccc(CNC(=O)c2ccn(-c3ccc(F)cc3)n2)cc1,test_scaffolds
COc1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)o2)cn1,test_scaffolds
CC(C)NC(=O)Nc1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1,test_scaffolds
O=C(CCc1nc(-c2ccccn2)no1)Nc1nc2ccccc2[nH]1,test_scaffolds
CC(NC(=O)CCNC(=O)C1CCCC1)c1ccccc1,test_scaffolds
CN(C)S(=O)(=O)c1c[nH]c(C(=O)NCc2ccc(Cl)cc2)c1,test_scaffolds
O=C(CNC(=O)c1ccoc1)NCCc1cccs1,test_scaffolds
O=C(CNC(=O)C1CCCC1)NCCc1cccs1,test_scaffolds
COc1cccc(CNC(=O)CCNC(=O)C2CCCC2)c1,test_scaffolds
COc1ccc(NC(=O)CCCNC(=O)C2CC2)cc1Cl,test_scaffolds
CCc1cccc(NC(=O)CCCNC(=O)C2CC2)c1,test_scaffolds
Cc1nc(Cc2ccccc2)sc1C(=O)Nc1nccs1,test_scaffolds
O=C(Nc1nccs1)c1ccc(S(=O)(=O)NC2CC2)o1,test_scaffolds
CC(C)c1ccc(NC(=O)CCCNC(=O)C2CC2)cc1,test_scaffolds
O=C(NCc1ccccc1Cl)c1ccn(-c2ccccc2)n1,test_scaffolds
O=C(CCNC(=O)C1CCCC1)NCc1cccc(Cl)c1,test_scaffolds
O=C(NCc1cccc(Cl)c1)c1ccn(-c2ccccc2)n1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)C2CC2C)nc1,test_scaffolds
CC(C(=O)Nc1ccc2ccccc2n1)n1cnc2ccccc21,test_scaffolds
CC(C)c1cccc(NC(=O)CCCNC(=O)C2CC2)c1,test_scaffolds
Cc1cc(CNC(=O)c2ccn(-c3ccccc3)n2)ccc1F,test_scaffolds
Cc1csc(NC(=O)c2sc(Cc3ccccc3)nc2C)n1,test_scaffolds
Cc1csc(NC(=O)c2sc(Cc3ccc(F)cc3)nc2C)n1,test_scaffolds
Cc1cnc(NC(=O)c2sc(Cc3ccccc3)nc2C)s1,test_scaffolds
Cc1ccc(NC(=O)CCCNC(=O)C2CC2)cc1Cl,test_scaffolds
CC(C)Oc1ccc(CCNC(=O)Cn2ccccc2=O)cc1,test_scaffolds
Cc1ccc(C(=O)NCC(O)COc2ccccc2)s1,test_scaffolds
CC(=O)c1ccc2ncc(Br)cc2c1,test_scaffolds
FC(F)(F)c1c[nH]c2ncc(Br)cc12,test_scaffolds
COc1ccccc1C(O)CNC(=O)c1cnc(C)cn1,test_scaffolds
Cc1ccc(NC(=O)c2oc3c(c2C)C(=O)CCC3)c(F)c1,test_scaffolds
Cc1cc(F)ccc1NC(=O)c1ccc(-n2[nH]c(=O)[nH]c2=O)cc1,test_scaffolds
COc1ccccc1C(C)NC(=O)Cc1ccc(C(C)=O)cc1,test_scaffolds
CN(C(=O)c1cnn2c(-c3ccccc3)ccnc12)c1ccccc1,test_scaffolds
COC(=O)N(C)CC(=O)Nc1nc(-c2cc(C)ccc2OC)cs1,test_scaffolds
CC(=O)c1ccc(CC(=O)NCc2ccc(F)c(C)c2)cc1,test_scaffolds
CS(=O)(=O)NC1CCCN(S(=O)(=O)Cc2ccccc2)C1,test_scaffolds
O=S(=O)(NC1CCCC1n1ccnc1)c1ccc2c(c1)CCCC2,test_scaffolds
NS(=O)(=O)c1cccc(CNC(=O)NCc2ccccc2F)c1,test_scaffolds
Cc1ccc(CNC(=O)NCc2cccc(S(N)(=O)=O)c2)cc1,test_scaffolds
NS(=O)(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,test_scaffolds
CC(C)N1C(=O)c2ccccc2Oc2cccnc21,test_scaffolds
CCN1C(=O)c2ccccc2Oc2cc(C#N)cnc21,test_scaffolds
Nc1c(Br)c(=O)[nH]c(=O)n1Cc1ccncc1,test_scaffolds
CC1CN(C(=O)c2c[nH]c3ccccc3c2=O)CCO1,test_scaffolds
Cc1ccc2c(c1)-c1onc(C(=O)Nc3cccnc3)c1CO2,test_scaffolds
CCC(NC(=O)C1CCCN(C(N)=O)C1)c1ccc(Cl)cc1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)N(C)Cc1ccc(O)cc1,test_scaffolds
COC(=O)Oc1sc2nc3ccccc3nc2c1N,test_scaffolds
Cn1c(SCc2cccc3ccccc23)nnc1N1CCOCC1,test_scaffolds
Cc1nnc(SCc2csc(CC(=O)N(C)C)n2)s1,test_scaffolds
CSc1nnc(SCc2csc(CC(=O)N(C)C)n2)s1,test_scaffolds
CN(C)C(=O)Cc1nc(CSc2nnnn2C(C)(C)C)cs1,test_scaffolds
CC(C)Cn1nnnc1SCc1csc(CC(=O)N(C)C)n1,test_scaffolds
O=C(Nc1ccccc1Br)C1COCCO1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3C2)o1,test_scaffolds
Cc1nnnn1-c1cccc(NC(=O)CCC(=O)c2cccs2)c1,test_scaffolds
O=C(CCc1ccco1)NCC(=O)NCc1ccccc1,test_scaffolds
O=C(NC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)C1CC1,test_scaffolds
CC(=O)N1CCC(NC(=O)CCCc2nc(C(C)(C)C)no2)CC1,test_scaffolds
CC(=O)N1CCC(NC(=O)CCc2nc(C(C)(C)C)no2)CC1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)NCC(F)(F)F)s2)o1,test_scaffolds
CC(Nc1nccc(C(F)(F)F)n1)c1ccc(C#N)cc1,test_scaffolds
c1ccc(COc2cccc(Nc3ccc4nnnn4n3)c2)nc1,test_scaffolds
COc1ccc(S(=O)(=O)NCC(=O)N2CCCC2)cc1F,test_scaffolds
COc1ccc(NC(=O)NCCc2ccccc2)cc1NC(C)=O,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)N1CCC2(CC1)OCCO2,test_scaffolds
Cc1ccc(C(=O)NCc2nncn2-c2ccccc2)s1,test_scaffolds
O=C(NCc1nncn1-c1ccccc1)c1ccccn1,test_scaffolds
CCOC(=O)c1cccnc1Sc1ccccc1F,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)N1CCc2ccccc2C1,test_scaffolds
O=C(c1ccc(N2CCOC2=O)cc1)N1CCc2sccc2C1,test_scaffolds
COc1cccc(COC(C)C(=O)Nc2cccc3cn[nH]c23)c1,test_scaffolds
CC(C)COCCC(=O)Nc1ccc2ccccc2n1,test_scaffolds
CC(C)c1nc(CC(=O)Nc2ccccn2)cs1,test_scaffolds
COc1cccc(COC(C)C(=O)Nc2ccccn2)c1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1ccc2cc[nH]c2c1,test_scaffolds
O=C(Nc1ccc(F)c(N2CCCC2=O)c1)c1ccc[nH]c1=O,test_scaffolds
CCCS(=O)(=O)N1CCC(NC(=O)c2ccco2)CC1,test_scaffolds
CC(C)NC(=O)Nc1ccc(CNC(=O)Cc2cccc(F)c2)cc1,test_scaffolds
Cc1ccc(CC(=O)NCc2ccc(NC(=O)NC(C)C)cc2)cc1,test_scaffolds
Cc1noc(-c2cc3cc(Br)ccc3o2)n1,test_scaffolds
O=C(Nc1ccc2c(c1)CCC2)NC1CCN(C(=O)C2CC2)CC1,test_scaffolds
CC(NC(=O)CCCNc1ncccn1)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CC(c1ccc(F)c(F)c1)N(C)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
C=CCNS(=O)(=O)c1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
O=C(CCc1cnn(-c2ccccc2)c1)NC1COc2ccccc2C1,test_scaffolds
Cc1cc(=O)n2nc(NCc3cc(-c4ccccc4)no3)sc2n1,test_scaffolds
CCc1ccc(C(NC(=O)C2CCCN(C(N)=O)C2)C(C)C)cc1,test_scaffolds
COc1ccc(C(NC(=O)C2CCCN(C(N)=O)C2)C(C)C)cc1,test_scaffolds
O=S(=O)(CCc1ccccn1)NC1CCC(C(F)(F)F)CC1,test_scaffolds
COc1ccccc1NC(=O)NCc1ccc(-n2cccn2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)N2CCCC2C(=O)N2CCOCC2)cc1,test_scaffolds
CC(C(=O)NCc1ccc(-c2ccc(Cl)cc2)o1)n1ccnc1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)COC(=O)C1(O)CCCC1,test_scaffolds
CCS(=O)(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CCS(=O)(=O)NC1CCN(C(=O)C2CC3CCC2C3)CC1,test_scaffolds
CCC(NC(=O)C1CCCN(C(N)=O)C1)c1ccc(OC)cc1,test_scaffolds
CCC(NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccc(OC)cc1,test_scaffolds
CCOC(=O)c1cc2c(N)c(C(=O)OC)sc2nc1C,test_scaffolds
COc1ccccc1C(O)Cn1c(=O)[nH]c2ccccc2c1=O,test_scaffolds
CCc1ccc(CNC(=O)c2cc(C)sc2C)s1,test_scaffolds
O=C(NCCCN1CCOCC1)c1cc(F)cc(Br)c1,test_scaffolds
O=C(Cc1ccc(-n2cccn2)cc1)NCC1CCCCC1,test_scaffolds
O=C(CCOCC1CCCO1)Nc1ccc2c(c1)CCC2,test_scaffolds
COc1cccc(COCC(=O)Nc2ccccn2)c1,test_scaffolds
COc1cccc(COCC(=O)Nc2cccc3cn[nH]c23)c1,test_scaffolds
CC(CN1CCOCC1)NC(=O)C1(C)CC1(Cl)Cl,test_scaffolds
Cc1nc(C(=O)NC(C)CN2CCOCC2)nn1-c1ccc(F)cc1,test_scaffolds
O=C(Cn1ccccc1=O)Nc1ccc(OCC(F)(F)F)nc1,test_scaffolds
Cc1occc1C(=O)Nc1ccc(OCC(F)(F)F)nc1,test_scaffolds
CC1CCCCC1OCCNC(=O)c1cnccn1,test_scaffolds
Cc1cnc(C(=O)NCCOC2CCCCC2C)cn1,test_scaffolds
CCn1cnnc1CNC(=O)c1csc(-c2ccc(Cl)cc2)n1,test_scaffolds
O=C(NCc1cccs1)c1ccc(Cn2ccnc2)cc1,test_scaffolds
CC(=O)Nc1cc(C(=O)Nc2nncs2)ccc1C,test_scaffolds
CC1(C(=O)NCCNc2ncccn2)CC1(Cl)Cl,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)Cc2ccc(C)cc2)c1,test_scaffolds
Cc1nc(C)c2c(N)c(-c3nc(-c4ccsc4)no3)sc2n1,test_scaffolds
Cc1ccc(C(=O)NCc2cccnc2)cc1-n1cnc2cccnc21,test_scaffolds
O=C(Nc1ccccn1)c1ccc(NC(=O)c2ccccn2)cc1,test_scaffolds
Cc1ccc2nc(C)cc(C(=O)Nc3cc(C(N)=O)ccc3F)c2c1,test_scaffolds
N#Cc1ccc(NC(=O)CCc2ccncc2)cc1,test_scaffolds
Cc1cc(C)cc(NC(=O)CCc2ccncc2)c1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)CCc2ccncc2)cc1,test_scaffolds
CC(NC(=O)c1cc(-c2ccccc2)[nH]n1)c1nncn1C,test_scaffolds
Cn1cc(C(=O)Nc2ccc(N3CCc4ccccc43)cc2)cn1,test_scaffolds
NC(=O)N1CCCC(C(=O)Nc2cnc3ccccc3c2)C1,test_scaffolds
CC1CN(C(=O)C2CCCN2C(=O)Nc2ccc(F)cc2)CC(C)O1,test_scaffolds
CC1CN(Cc2nc(Cc3ccccc3)no2)CCO1,test_scaffolds
COc1ccc(-c2csc(-c3ccc(C(N)=O)cc3)n2)cc1F,test_scaffolds
COc1ccccc1NC(=O)NCCNc1cnccn1,test_scaffolds
O=C(NCCNc1cnccn1)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
N#Cc1ncn(CCS(=O)c2ccc(Cl)cc2)n1,test_scaffolds
Cc1ccc2c(c1)SC(C(=O)NCCC(=O)N(C)C)C2,test_scaffolds
COc1ccc(CNC(=O)NCc2cc(C)c(O)c(C)c2)cc1,test_scaffolds
Cc1ccc(CNC(=O)c2cccc(Nc3ncccn3)c2)cn1,test_scaffolds
NC(=O)Nc1ccc(NC(=O)CCCNC(=O)C2CC2)cc1,test_scaffolds
CCOc1ccc2nc(SCCS(=O)c3ccccc3)[nH]c2c1,test_scaffolds
Cc1ccccc1-c1nnc(SCc2ccn(C)c(=O)c2)o1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(COCC(F)(F)F)cc2)cs1,test_scaffolds
COc1cc2nc(-c3ccsc3)n(C)c(=O)c2cc1OC,test_scaffolds
NC(=O)Nc1cccc(NC(=O)CCCNC(=O)C2CC2)c1,test_scaffolds
Cc1cc(C(=O)Nc2cccc3cn[nH]c23)c2c(=O)[nH]n(C)c2n1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)Nc3cccc4cn[nH]c34)cn2)n1,test_scaffolds
O=C(Nc1cccc2cn[nH]c12)c1cc(Cl)ccc1-n1cnnn1,test_scaffolds
COCSc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
CCOc1ccccc1-n1nnnc1SC1CCCCC1=O,test_scaffolds
CC1Cc2ccccc2N1C(=O)CCc1nc(C(C)(C)C)no1,test_scaffolds
CC(C)c1noc(CCC(=O)N2c3ccccc3CC2C)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)N3c4ccccc4CC3C)cn2)n1,test_scaffolds
CCCN(Cc1ccccc1)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
CCCC(NC(=O)C1CCCN(C(N)=O)C1)c1ccccc1,test_scaffolds
CN(C(=O)c1ccc(S(=O)(=O)NC2CC2)o1)C1CCCCC1,test_scaffolds
O=C(Nc1ccccn1)c1ccccc1C(=O)c1cccs1,test_scaffolds
CC(C)N(C(=O)COc1cccc2cccnc12)C(C)C,test_scaffolds
O=C(CSc1ncn[nH]1)NCC#Cc1cccc(C(F)(F)F)c1,test_scaffolds
O=C(COC(=O)c1ccco1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CC1CCN(C(=O)COc2cccc(F)c2)CC1,test_scaffolds
CC(=O)N1CC(C)Sc2ccc(S(=O)(=O)NC3CC3)cc21,test_scaffolds
CSc1nnc(SCc2csc(NC(C)=O)n2)s1,test_scaffolds
Clc1ccccc1-c1nnc(CSc2nnc3ccccn23)o1,test_scaffolds
Cc1nn(CC(C)C)c2sc(C(=O)OCC(=O)NC(C)C)cc12,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
CC(=O)Nc1nc(C(=O)N2CCCCCC2c2cccn2C)cs1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Nc1ccccc1Cl,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
CCOc1ccccc1NC(=O)NCCn1c(C)nc2ccccc21,test_scaffolds
CCOc1ccc(NC(=O)NCCn2c(C)nc3ccccc32)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)NCCn1c(C)nc2ccccc21,test_scaffolds
CSc1cccc(NC(=O)NCCn2c(C)nc3ccccc32)c1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Nc1cccc(F)c1,test_scaffolds
CCCn1c(=O)[nH]c2c(sc3ncccc32)c1=O,test_scaffolds
CCCCCCNC(=O)c1cc(C)nc2c1c(=O)[nH]n2C,test_scaffolds
Cc1cc(C(=O)NC(C)CCC(C)C)c2c(=O)[nH]n(C)c2n1,test_scaffolds
O=C(NCCC1=CCCCC1)c1cc2ccccn2n1,test_scaffolds
Cc1ccc(CNC(=O)c2cc3ccccn3n2)o1,test_scaffolds
CN(C(=O)CCCNC(=O)C1CC1)c1ccc2ccccc2c1,test_scaffolds
O=C(CSc1ncn[nH]1)NC(C1CC1)C1CC1,test_scaffolds
CC1CC1C(=O)Nc1cccc(C(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
NC(=O)N1CCCC(C(=O)Nc2ccccc2N2CCCCCC2)C1,test_scaffolds
NC(=O)N1CCCC(C(=O)NCc2nc3ccccc3s2)C1,test_scaffolds
Cc1ccc2nc(C)cc(C(=O)OC(C)C(N)=O)c2c1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N2CCCC2c2ccncc2)o1,test_scaffolds
COc1ccc(OC)c(CNC(=O)C2CCCN(C(N)=O)C2)c1,test_scaffolds
CCCOc1ccccc1OCC(=O)N1C(C)CCCC1C,test_scaffolds
COc1ccc(C(N)=O)c(OCC(=O)N2C(C)CCCC2C)c1,test_scaffolds
COc1cccc(C(N)=O)c1OCC(=O)N1C(C)CCCC1C,test_scaffolds
COc1cccc(C(N)=O)c1OCCOc1ccccc1F,test_scaffolds
COc1cccc(C(N)=O)c1OCC(=O)NCc1cccs1,test_scaffolds
COc1cccc(C(N)=O)c1OCc1coc(-c2ccccc2)n1,test_scaffolds
CC1CCN(C(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)CC1,test_scaffolds
CCCn1nc(C(=O)N2CCN(c3ncccn3)CC2)ccc1=O,test_scaffolds
CCCCn1nc(C(=O)N2CCN(c3ncccn3)CC2)ccc1=O,test_scaffolds
Cc1oc2ncnc(N3CCCC(C(=O)N4CCOCC4)C3)c2c1C,test_scaffolds
O=C(Nc1ccc(CCc2nc3ccccc3[nH]2)cc1)c1ccccn1,test_scaffolds
CCC(=O)Nc1nc2ccc(NC(=O)c3cccs3)cc2s1,test_scaffolds
Cc1cc(C(=O)NC(C)C)c2cc(Br)ccc2n1,test_scaffolds
CCCNC(=O)c1cc(C)nc2ccc(Br)cc12,test_scaffolds
COCCNC(=O)c1cc(C)nc2ccc(Br)cc12,test_scaffolds
COCCCNC(=O)c1cc(C)nc2ccc(Br)cc12,test_scaffolds
COCCNC(=O)c1cc(C)nc2ccc(C)cc12,test_scaffolds
Cc1ccc2nc(C)cc(C(=O)NCCCOC(C)C)c2c1,test_scaffolds
CCOCCCNC(=O)c1cc(C)nc2c(C)cccc12,test_scaffolds
CN(Cc1ccc(Br)cc1)C(=O)C1CC1,test_scaffolds
CN(Cc1ccc(Cl)cc1)C(=O)c1cccn1C,test_scaffolds
CN(Cc1ccccc1Cl)C(=O)c1cccn1C,test_scaffolds
Cc1cc(-c2csc(NC(=O)c3cnccn3)n2)c(C)n1C,test_scaffolds
COc1cccc(COC(=O)c2cncc(Br)c2)c1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)NCCNS(C)(=O)=O)s2)o1,test_scaffolds
CSc1ccc(CN(C)C(=O)c2ccc3nccnc3c2)cc1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1cccc(C#N)c1,test_scaffolds
CN(CC1COc2ccccc2O1)C(=O)C1CCC1,test_scaffolds
CC1CC1C(=O)N(C)CC1COc2ccccc2O1,test_scaffolds
CN(Cc1cccc(Cl)c1)C(=O)c1cccn1C,test_scaffolds
CN(Cc1cccnc1)C(=O)COc1ccccc1Cc1ccccc1,test_scaffolds
COc1ccccc1CC(=O)N(C)Cc1ccc(F)cc1,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2ccc(F)cc2)cc1,test_scaffolds
COc1cccc(CC(=O)N(C)Cc2ccc(F)cc2)c1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)NC(C)(C)C)s2)o1,test_scaffolds
CCC(C)(C)NC(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
Cc1ccc(C(=O)Nc2ccnn2C2CCCCC2)o1,test_scaffolds
Cc1oc(-c2ccno2)cc1S(=O)(=O)N(C)Cc1ccccc1,test_scaffolds
COc1ccc(CNS(=O)(=O)c2cc(-c3ccno3)oc2C)cc1,test_scaffolds
Cc1ccc(CNS(=O)(=O)c2cc(-c3ccno3)oc2C)cc1,test_scaffolds
Cc1oc(-c2ccno2)cc1S(=O)(=O)N1CCCC1,test_scaffolds
COc1ccccc1CNS(=O)(=O)c1cc(-c2ccno2)oc1C,test_scaffolds
COc1cccc(CNS(=O)(=O)c2cc(-c3ccno3)oc2C)c1,test_scaffolds
Cc1oc(-c2ccno2)cc1S(=O)(=O)NCc1ccc(F)cc1,test_scaffolds
Cc1oc(-c2ccno2)cc1S(=O)(=O)NCc1ccccc1,test_scaffolds
Cc1nc(-c2ccc(C(=O)NCc3cccnc3)cc2)no1,test_scaffolds
Cc1nc(-c2ccc(C(=O)Nc3cccnc3)cc2)no1,test_scaffolds
CCc1nc(-c2ccc(C(=O)NCc3cccnc3)cc2)no1,test_scaffolds
CCc1nc(-c2ccc(C(=O)Nc3cccnc3)cc2)no1,test_scaffolds
CCc1nc(-c2ccc(C(=O)NCc3cccs3)cc2)no1,test_scaffolds
CC(C)(CNC(=O)Cc1cccc(C(F)(F)F)c1)N1CCOCC1,test_scaffolds
O=C(Nc1ccc2c(c1)-c1ccccc1C2)C1CCCO1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(CC(=O)NC3CC3)CC2)cc1,test_scaffolds
O=C(CC1CCN(C(=O)c2ccccc2)CC1)NCc1ccccn1,test_scaffolds
CCC(C)NC(=O)CC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CC(C)NC(=O)CC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CCCNC(=O)CC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
O=C(CC1CCN(C(=O)C2CCCCC2)CC1)NCC1CCCO1,test_scaffolds
COCCNC(=O)CC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
COCCCNC(=O)CC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
COCCNC(=O)N1CCC(CC(=O)N2CCCC2)CC1,test_scaffolds
Cc1noc(C)c1CCNC(=O)Cn1c(=O)c(C)nc2ccccc21,test_scaffolds
CC(=O)Nc1cccc(C(=O)N2CCCc3ccccc32)c1,test_scaffolds
CC1CN(C(=O)C(NC(=O)Nc2ccccc2)C(C)C)CC(C)O1,test_scaffolds
COc1cccc(CC(=O)N(C)Cc2ccccc2)c1,test_scaffolds
CC(C)C(NS(=O)(=O)c1ccccc1F)C(=O)N1CCCC1,test_scaffolds
CC1Sc2ccc(C(=O)NCC3CCCO3)cc2NC1=O,test_scaffolds
Cc1ccc(C(=O)NC(C(=O)NCC2CCCO2)C(C)C)cc1,test_scaffolds
CC(=O)NC(CC(=O)NCC1CCCO1)c1ccccc1,test_scaffolds
O=C(C1CC=CCC1)N1CCN(c2ccccc2)CC1,test_scaffolds
Cc1cc(C(=O)N(Cc2ccccc2)Cc2ccco2)no1,test_scaffolds
CC1CCCN(C(=O)c2sc3ncccc3c2-n2cccc2)C1,test_scaffolds
CN1CCN(S(=O)(=O)c2ccc(F)cc2)c2ccccc21,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)c3ccccc32)cc1,test_scaffolds
Cc1ccccc1S(=O)(=O)N1CCN(C)c2ccccc21,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)N2CCN(C)c3ccccc32)c1,test_scaffolds
O=C(Nc1ccc(C(=O)NCC(F)(F)F)cc1)NC1CC1,test_scaffolds
CCN(CC)C(=O)c1cc(C)nc2ccc(C)cc12,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)Cn1cccnc1=O)CC2,test_scaffolds
CC(=O)Nc1nc(C(=O)NCCc2ccc3c(c2)OCCO3)cs1,test_scaffolds
COCCN(Cc1ccccc1)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
O=C(Nc1cccc2cccnc12)C1CC2C=CC1C2,test_scaffolds
Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)o1,test_scaffolds
O=C(Nc1ccc(-c2nccs2)cc1)c1cn2ccccc2n1,test_scaffolds
Cc1nc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)sc1C,test_scaffolds
CC(NC(=O)Nc1ccccc1Cl)C(=O)N1CCc2ccccc21,test_scaffolds
CN(C)c1ccc(N2CCC(C(=O)N3CCCCCC3)CC2)nn1,test_scaffolds
Cc1sc(NC(=O)CCCc2cccs2)c(C#N)c1C,test_scaffolds
O=C(CCNC(=O)c1ccco1)Nc1ccnn1Cc1cccs1,test_scaffolds
Cc1cnc(C(=O)NC(c2ccccc2)c2ccccn2)cn1,test_scaffolds
O=C(CCOc1ccccc1)Nc1ccnn1Cc1ccco1,test_scaffolds
COC(=O)CCNC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
CS(=O)(=O)c1ccccc1C(=O)NCCc1cccs1,test_scaffolds
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NCCc2cccs2)c1,test_scaffolds
CS(=O)(=O)c1cc(C(=O)NCCc2cccs2)ccc1Cl,test_scaffolds
Cc1noc(C)c1COc1ccc(C(=O)NCCc2ccco2)cc1,test_scaffolds
Cc1cccc(C(=O)Nc2ccc(OC(=O)c3ccc(=O)[nH]c3)cc2)c1,test_scaffolds
COC(=O)CCNC(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
COC(=O)CCNC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
COC(=O)CCNC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
COC(=O)CCNC(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
COC(=O)CCNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
COC(=O)CCNC(=O)c1cccnc1Sc1ccc(C)c(C)c1,test_scaffolds
COC(=O)CCNC(=O)c1ccsc1-n1c(C)ccc1C,test_scaffolds
COC(=O)CCNC(=O)Cc1c(C)nc2ccccc2c1C,test_scaffolds
COC(=O)CCNC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
COC(=O)CCNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
Cc1nc2cc(C(=O)NCC(F)(F)F)ccc2n1-c1ccccc1,test_scaffolds
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC(F)(F)F)o1,test_scaffolds
COC(=O)CCNC(=O)c1ccc2ccccc2n1,test_scaffolds
O=C(CSc1ncn[nH]1)N1CCN(C(=O)c2cccs2)CC1,test_scaffolds
Cc1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1,test_scaffolds
O=C(CCc1ccco1)N1CC=C(c2ccccc2)CC1,test_scaffolds
Cc1cccc2sc(NC(=O)CCc3ccco3)nc12,test_scaffolds
CC(=O)c1cc2c(cc1NC(=O)CC1CC3CCC1C3)OCO2,test_scaffolds
CCOC(=O)c1c(NC(=O)c2ccccn2)sc2c1CCCS2,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1ccc(Cl)cc1O,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1ccc(F)cc1Cl,test_scaffolds
O=C(Nc1cccc2ncccc12)C1CC2C=CC1C2,test_scaffolds
O=C(C1CC=CCC1)N1CCN(c2ccccc2F)CC1,test_scaffolds
CCCNC(=O)Nc1ccc(-c2noc(-c3ccco3)n2)cc1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)no1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)no1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)Nc3ccccc3F)cc2)no1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)no1,test_scaffolds
CCc1nc(-c2ccc(NC(=O)N3CCCC3)cc2)no1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)Nc3c(C)cccc3C)cc2)no1,test_scaffolds
CC(=O)c1cccc(NC(=O)Nc2ccc(-c3noc(C)n3)cc2)c1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)Nc3cccc(C#N)c3)cc2)no1,test_scaffolds
CC(C)CNC(=O)Nc1cccc(-c2noc(-c3ccco3)n2)c1,test_scaffolds
N#Cc1ccc(NC(=O)c2cccc(-c3noc(C4CCC4)n3)c2)cc1,test_scaffolds
N#Cc1cccc(NC(=O)c2cccc(-c3noc(C4CCC4)n3)c2)c1,test_scaffolds
CC(C)NC(=O)c1cccc(-c2noc(-c3ccco3)n2)c1,test_scaffolds
O=C(c1cccc(-c2noc(-c3ccco3)n2)c1)N1CCCCC1,test_scaffolds
Cc1oc2ncnc(OCC(=O)N3CCCCCC3)c2c1C,test_scaffolds
COc1ccccc1C(=O)NCCC(=O)NCc1ccccn1,test_scaffolds
Cc1nc(CC(=O)NCc2nc3ccccc3[nH]2)cs1,test_scaffolds
CN(Cc1ccccc1Br)C(=O)C1CC1,test_scaffolds
CCc1ccc(CN(C)C(=O)c2ccc3nccnc3c2)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(C)cc2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCOc2cccc(Cl)c2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCCNC(=O)C2CC2)c1C,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)CCCNC(=O)C2CC2)c1,test_scaffolds
Cc1ccc(C(C)C)c(OCC(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
Cc1cccc(CNC(=O)C2CCCN(C(N)=O)C2)c1,test_scaffolds
CC(C)NC(=O)c1[nH]cnc1C(=O)NC1CCCc2ccccc21,test_scaffolds
CCCNC(=O)c1[nH]cnc1C(=O)NC1CCc2ccccc21,test_scaffolds
O=C(NCc1ccccc1)c1[nH]cnc1C(=O)N1CCCCCC1,test_scaffolds
CC(C)CCNC(=O)c1[nH]cnc1C(=O)NC1CCc2ccccc21,test_scaffolds
Cc1ccccc1-c1noc(-c2cccnc2NCc2ccccn2)n1,test_scaffolds
Cc1ccc(-c2noc(-c3cccnc3NCc3ccccn3)n2)cc1,test_scaffolds
Cc1cc(C)n(-c2nc(CC(=O)N3CCC(C)CC3)cs2)n1,test_scaffolds
Cc1cc(C)n(-c2nc(CC(=O)N3CCCCC3)cs2)n1,test_scaffolds
NC(=O)N1CCCC(C(=O)NCC2CCCc3ccccc32)C1,test_scaffolds
Cc1nn(-c2nc(CC(=O)N3CCCCC3)cs2)c(C)c1Cl,test_scaffolds
O=C(Cn1cccnc1=O)N1CCOC(c2ccc(F)cc2)C1,test_scaffolds
Cc1nc2ccccc2n(CCC(=O)NCc2ccccc2)c1=O,test_scaffolds
Cc1ccc(CNC(=O)CCn2c(=O)c(C)nc3ccccc32)cc1,test_scaffolds
Cc1nc2ccccc2n(CCC(=O)NC(C)c2ccccc2)c1=O,test_scaffolds
Cc1cccc(CNC(=O)CCn2c(=O)c(C)nc3ccccc32)c1,test_scaffolds
Cc1nc2ccccc2n(CCC(=O)N2CCN(C)CC2)c1=O,test_scaffolds
CCCN1CCN(C(=O)CCn2c(=O)c(C)nc3ccccc32)CC1,test_scaffolds
Cc1nc2ccccc2n(CCC(=O)NCc2ccc(F)cc2)c1=O,test_scaffolds
Cc1nc2ccccc2n(CCC(=O)NCCN2CCOCC2)c1=O,test_scaffolds
Cc1nc2ccccc2n(CCC(=O)NCc2ccccc2F)c1=O,test_scaffolds
Cc1ccccc1CNC(=O)CCn1c(=O)c(C)nc2ccccc21,test_scaffolds
Cc1nc2ccccc2n(CCC(=O)NCc2cccc(F)c2)c1=O,test_scaffolds
CCc1ccc(CNC(=O)CCn2c(=O)c(C)nc3ccccc32)cc1,test_scaffolds
Cc1cc2nc(C)c(=O)n(CCC(=O)NCc3ccccc3)c2cc1C,test_scaffolds
Cc1cc2nc(C)c(=O)n(CCC(=O)N3CCN(C)CC3)c2cc1C,test_scaffolds
Cn1c(=O)c(SCC(=O)N2CCCCCC2)nc2ccccc21,test_scaffolds
Cn1c(=O)c(SCC(=O)N2CCOCC2)nc2ccccc21,test_scaffolds
CC(=O)Nc1nc(C(=O)N(Cc2ccco2)C2CC2)cs1,test_scaffolds
O=C(NCCc1ccco1)c1cc(=O)n2c(nc3ccccc32)s1,test_scaffolds
Cc1cc2nc3sc(C(=O)N4CCOCC4)cc(=O)n3c2cc1C,test_scaffolds
Cc1nc(N2CC(O)CC2C(N)=O)c2c(C)c(C)sc2n1,test_scaffolds
Cc1nnc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)s1,test_scaffolds
Cc1nnc(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)s1,test_scaffolds
CCCc1nnc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)s1,test_scaffolds
CC(C)Cc1nnc(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)s1,test_scaffolds
O=C(CSc1nc2ncccc2n2cccc12)NCc1ccccc1,test_scaffolds
O=c1c(Cl)c(NCC2CCCO2)cnn1-c1ccccc1,test_scaffolds
CC1CCCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)C1,test_scaffolds
COc1ccccc1-c1cc(C(=O)N2CCCC2c2ccco2)no1,test_scaffolds
COc1ccc(-c2cc(C(=O)N3CCCC3c3ccco3)no2)cc1,test_scaffolds
O=C(c1cc(-c2ccc(F)cc2)on1)N1CCCC1c1ccco1,test_scaffolds
CC(C)c1noc(-c2cccc(OCC(=O)NC3CCCC3)c2)n1,test_scaffolds
CCc1noc(-c2ccc(OCC(=O)NCc3ccco3)cc2)n1,test_scaffolds
Cc1ccc(-c2nc(C(=O)NCCCNS(C)(=O)=O)cs2)o1,test_scaffolds
CC1CCCCN1c1ccc(S(=O)(=O)N2CCCCC2)cn1,test_scaffolds
COC(=O)CCCN(C)C(=O)c1cc(C)nc2c1c(=O)[nH]n2C,test_scaffolds
COc1ncccc1CNC(=O)c1csc(-c2ccc(C)o2)n1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NCc2cccnc2OC)o1,test_scaffolds
CCOc1ncccc1CNC(=O)c1ccc(S(=O)(=O)NC)o1,test_scaffolds
CC(c1ccc(Cl)cc1)N(C)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
O=C(c1ccc(CO)cc1)N1CCCc2ccccc21,test_scaffolds
CC1CN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC(C)O1,test_scaffolds
CCN1CCN(C(=O)CC2CC3CCC2C3)CC1,test_scaffolds
Cc1ccccc1C(=O)NCC(=O)NCC1CCCO1,test_scaffolds
Cc1cccc(C(=O)NCC(=O)NCC2CCCO2)c1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)c2cc(=O)c3ccccc3o2)n1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)c2ccc(C)o2)n1,test_scaffolds
COc1ccc(C)cc1C(=O)CCC(=O)N1CCNC(=O)C1,test_scaffolds
O=C1CN(C(=O)CCC(=O)c2ccc(F)cc2)CCN1,test_scaffolds
Cc1ccc(-c2nc(C)sc2CC(=O)N2CCNC(=O)C2)cc1,test_scaffolds
CN(Cc1cccs1)C(=O)CNC(=O)c1ccc2c(c1)OCO2,test_scaffolds
CC(=O)Nc1nc2cc(NC(=O)C3CCCCC3)ccc2s1,test_scaffolds
CCc1nnc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)s1,test_scaffolds
Cc1nnc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)s1,test_scaffolds
CCCc1nnc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)s1,test_scaffolds
CC(C)Cc1nnc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)s1,test_scaffolds
CCCn1nc(C(=O)N2CCCC(C)C2)ccc1=O,test_scaffolds
O=C(C1CCN(C(=O)C2CC2)CC1)N1CCOCC1,test_scaffolds
CCCn1nc(C(=O)N2CC(C)CC(C)C2)ccc1=O,test_scaffolds
Cc1cccc(C(=O)NCC(=O)NCc2ccncc2)c1,test_scaffolds
CN(CC1COc2ccccc2O1)C(=O)C1(C)CC1(Cl)Cl,test_scaffolds
Cc1csc(NC(=O)Cn2cnc(NC(=O)c3ccccc3)n2)n1,test_scaffolds
Cc1cnc(NC(=O)Cn2cnc(NC(=O)c3ccccc3)n2)s1,test_scaffolds
Cc1ccccc1C(=O)NCC(c1cccs1)N(C)C,test_scaffolds
CC(=O)Nc1cccc(C(=O)NCC(c2cccs2)N(C)C)c1,test_scaffolds
CC(C)(CNC(=O)CNC(=O)C1CCCCC1)N1CCOCC1,test_scaffolds
COc1ccc(CC(=O)NCC(C)(C)N2CCOCC2)cc1OC,test_scaffolds
CC(C)(C)CC(=O)N1CCN(c2nc3ncccc3o2)CC1,test_scaffolds
Cc1ccc2oc(N3CCN(C(=O)CC(C)(C)C)CC3)nc2n1,test_scaffolds
CC(C)(C)C(=O)N1CCN(c2nc3ncccc3o2)CC1,test_scaffolds
O=C(CC1CCCC1)N1CCN(c2nc3ncccc3o2)CC1,test_scaffolds
CNC(=O)C1=C(NCc2ccccc2)c2ccccc2S1(=O)=O,test_scaffolds
COCc1nnc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)s1,test_scaffolds
CC(C)(C)C1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)CCNC(=O)c2ccco2)C1,test_scaffolds
CCCn1nc(C(=O)N2CCC(C)CC2)ccc1=O,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CCN(C(=O)C2CC2)CC1,test_scaffolds
O=C(Cc1ccccc1F)N1CCN(C(=O)C2CC2)CC1,test_scaffolds
NS(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2cccs2)c1,test_scaffolds
COCC(C)NC(=O)c1cc(C)nc2ccccc12,test_scaffolds
CCCn1nc(C(=O)N2CCCCC2C)ccc1=O,test_scaffolds
O=C(Nc1cccnc1)c1noc2c1COc1ccccc1-2,test_scaffolds
Cc1cc2nnc(SCc3cn4c(C)cccc4n3)n2c(C)n1,test_scaffolds
Cc1cc2nnc(SCc3ccccn3)n2c(C)n1,test_scaffolds
Cc1cc2nnc(SCc3cn4cccc(C)c4n3)n2c(C)n1,test_scaffolds
Cc1cc2nnc(SC(C)C(=O)NC3CCC(C)CC3)n2c(C)n1,test_scaffolds
O=C(CN(Cc1ccccc1)C(=O)c1ccccc1)N1CCNCC1,test_scaffolds
N#Cc1ccc(C(=O)N(CC(=O)N2CCNCC2)C2CCCC2)cc1,test_scaffolds
Cn1c(=O)c2cn(S(=O)(=O)c3cnc[nH]3)nc2n(C)c1=O,test_scaffolds
CCCNC(=O)c1noc(C)c1CN1CCOCC1,test_scaffolds
Cc1n[nH]c(C)c1CC(=O)NCc1cccc(F)c1,test_scaffolds
O=C(NCc1ccc(-n2ccnc2)nc1)c1ccsc1,test_scaffolds
O=C(NCc1ccc(-n2ccnc2)nc1)c1cc2ccccc2oc1=O,test_scaffolds
CC(C)(C)C1CCCCC1NC(=O)Cn1cccnc1=O,test_scaffolds
COc1ccccc1NC(=O)c1cnn2c(C)cc(C)nc12,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
COc1ccccc1C(C)N(C)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
COc1ccccc1C(C)N(C)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
COCc1ccccc1CNC(=O)C1CCCN(C(N)=O)C1,test_scaffolds
CCOc1ccc(NS(C)(=O)=O)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCOc1ccccc1NC(=O)c1ncoc1-c1ccco1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2ccccc2C(F)(F)F)o1,test_scaffolds
COc1ccc(NC(=O)c2ncoc2-c2ccc(C)o2)cc1OC,test_scaffolds
COc1cccc(NC(=O)c2ncoc2-c2ccc(C)o2)c1,test_scaffolds
COc1ccc(NC(=O)c2ncoc2-c2ccc(C)o2)cc1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2ccccc2Br)o1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2ccccc2Cl)o1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2cccc(Cl)c2)o1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2ccc(Cl)cc2)o1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2ccc(F)cc2F)o1,test_scaffolds
COc1ccc(NC(=O)c2ncoc2-c2ccc(C)o2)c(OC)c1,test_scaffolds
COc1cc(NC(=O)c2ncoc2-c2ccc(C)o2)cc(OC)c1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2cccc(C)c2C)o1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)c2ncoc2-c2ccc(C)o2)c1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2ccc(F)cc2)o1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1ncoc1-c1ccc(C)o1,test_scaffolds
CCOc1ccc(NC(=O)c2ncoc2-c2ccc(C)o2)cc1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2ccc(S(N)(=O)=O)cc2)o1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2ccccc2C)o1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2ncoc2-c2ccc(C)o2)c1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2ncoc2-c2ccc(C)o2)cc1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2ncoc2-c2ccc(C)o2)c1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2ccc(C)c(C)c2)o1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2ncoc2-c2ccc(C)o2)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2ncoc2-c2ccc(C)o2)c1,test_scaffolds
CSc1cccc(NC(=O)c2ncoc2-c2ccc(C)o2)c1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2cc(F)ccc2F)o1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2ccc(C)c(F)c2)o1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1ncoc1-c1ccc(C)o1,test_scaffolds
CCOc1ccccc1NC(=O)c1ncoc1-c1ccc(C)o1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2ccc(Cl)cc2F)o1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2ccc(F)cc2C)o1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2ccc(F)cc2Cl)o1,test_scaffolds
COc1ccc(NC(=O)c2ncoc2-c2ccc(C)o2)cc1Cl,test_scaffolds
Cc1ccc(NC(=O)c2ncoc2-c2ccc(C)o2)cc1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2ccc(Br)cc2)o1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2c(F)c(F)cc(F)c2F)o1,test_scaffolds
COc1ccccc1NC(=O)c1ncoc1-c1ccc(C)o1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2cccc(Br)c2)o1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)NCc2ccco2)s1,test_scaffolds
Cc1ccc(CNC(=O)c2ncoc2-c2ccc(C)s2)o1,test_scaffolds
CC1COCCN1C(=O)c1cnn(Cc2ccccc2Cl)c1,test_scaffolds
O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccoc1,test_scaffolds
Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)NCC1CCCC1,test_scaffolds
CC(CNC(=O)Cc1cccs1)N1CCc2ccccc21,test_scaffolds
COc1ccc(C(=O)NCC(C)N2CCc3ccccc32)cc1,test_scaffolds
CC(CNC(=O)C1CCC1)N1CCc2ccccc21,test_scaffolds
CC(CNC(=O)c1ccc(C#N)cc1)N1CCc2ccccc21,test_scaffolds
CC(CNC(=O)c1cccc(C#N)c1)N1CCc2ccccc21,test_scaffolds
CC(CNC(=O)c1cc(F)cc(F)c1)N1CCc2ccccc21,test_scaffolds
COCc1ccc(C(=O)NCC(C)N2CCc3ccccc32)cc1,test_scaffolds
CC(CNC(=O)c1ccc(F)c(F)c1)N1CCc2ccccc21,test_scaffolds
CCOC(=O)Cn1cnc2onc(C(=O)OCC)c2c1=O,test_scaffolds
O=C(Cn1cnc2nc3c(cc2c1=O)CCCC3)NCc1cccnc1,test_scaffolds
CC1CCN(C(=O)c2sc3ncccc3c2-n2cccc2)CC1,test_scaffolds
CN1CCN(C(=O)c2sc3ncccc3c2-n2cccc2)CC1,test_scaffolds
Cc1ccc(NC(=O)c2nnc(C(=O)N3CCCCC3)s2)cc1,test_scaffolds
O=C(CCc1nnc(C(=O)Nc2ccccc2)s1)NC1CC1,test_scaffolds
CC(C)c1cnc2c(c1SC1CCCC1)c(=O)n(C)c(=O)n2C,test_scaffolds
O=C1CCc2cc(NC(=O)c3cccnc3)ccc2N1,test_scaffolds
O=C1CCc2cc(NC(=O)c3cncc(Br)c3)ccc2N1,test_scaffolds
O=C(CCSc1ccccc1)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
Cn1nc(C(=O)Nc2ccc3c(c2)CCC(=O)N3)ccc1=O,test_scaffolds
Cc1ccc(OC(C)C(=O)Nc2ccc3c(c2)CCC(=O)N3)cc1,test_scaffolds
O=C1CCc2cc(NC(=O)c3cccc(-n4cnnn4)c3)ccc2N1,test_scaffolds
CSc1ncccc1C(=O)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c(C)n1C1CC1,test_scaffolds
O=C1CCc2cc(NC(=O)c3ccc(C(F)(F)F)nc3)ccc2N1,test_scaffolds
O=C1CCc2cc(NC(=O)c3cc(-c4ccco4)on3)ccc2N1,test_scaffolds
Cc1ccn2c(=O)cc(COc3cccc(NC(=O)C4CC4)c3)nc2c1,test_scaffolds
CC(C)n1c(CCCC(=O)NC2CCCCC2)nc2cccnc21,test_scaffolds
CC1CCN(C(=O)c2cnc(N3CCOCC3)c3ccccc23)CC1,test_scaffolds
O=C(c1cnc(N2CCOCC2)c2ccccc12)N1CCCCC1,test_scaffolds
O=C(NCc1cccnc1)c1cnc(N2CCCCC2)c2ccccc12,test_scaffolds
Cc1c(C(=O)NCc2cccs2)sc2nc[nH]c(=O)c12,test_scaffolds
Nc1ncc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cn1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)c3cnccn3)cc2)no1,test_scaffolds
COc1ccccc1NC(=O)Nc1ccc(-c2noc(C)n2)cc1,test_scaffolds
Cc1nc(N2CCCC2)c2c(C)c(C(=O)N3CCCC3)sc2n1,test_scaffolds
CCNC(=O)c1sc2nc(C)nc(N3CCCC3)c2c1C,test_scaffolds
CCCCNC(=O)c1sc2nc(C)nc(N3CCCC3)c2c1C,test_scaffolds
Cc1cnc(C(=O)Nc2ccc(C)c(-n3cnnn3)c2)cn1,test_scaffolds
Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1-n1cnnn1,test_scaffolds
Cc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1-n1cnnn1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc(C)c(-n3cnnn3)c2)cc1,test_scaffolds
Cc1ccc(NC(=O)Cc2cccc(F)c2)cc1-n1cnnn1,test_scaffolds
COc1ccccc1CC(=O)Nc1ccc(C)c(-n2cnnn2)c1,test_scaffolds
Cc1ccccc1CC(=O)Nc1ccc(C)c(-n2cnnn2)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)(C)c2ccccc2)cc1-n1cnnn1,test_scaffolds
COc1ncccc1C(=O)Nc1ccc(C)c(-n2cnnn2)c1,test_scaffolds
CN1CC(=O)N(CC(=O)N2CCc3ccccc32)c2ccccc2C1=O,test_scaffolds
CN1CC(=O)N(CC(=O)NCc2ccccc2)c2ccccc2C1=O,test_scaffolds
Cc1noc(C)c1C1CCCN1C(=O)c1ccn(C)n1,test_scaffolds
Cc1noc(C)c1C1CCCN1C(=O)NC1CCCCC1,test_scaffolds
CC(C)C(=O)Nc1ccc(CNC(=O)Cc2ccccc2F)cc1,test_scaffolds
Cc1ccc(CC(=O)NCc2ccc(NC(=O)C(C)C)cc2)cc1,test_scaffolds
CC1CCCC(N(C)C(=O)Cn2c(=O)cnc3ccccc32)C1,test_scaffolds
CC1CCCC(N(C)C(=O)c2ccc(NC(=O)c3ccco3)s2)C1,test_scaffolds
O=C(NCc1cccc(NC(=O)c2ccco2)c1)c1ccoc1,test_scaffolds
O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cc2ccccc2[nH]1,test_scaffolds
Cc1c(C(=O)NCc2ccccc2Cn2cncn2)oc2ccccc12,test_scaffolds
O=C(NCc1cccnc1OCC(F)(F)F)c1ccco1,test_scaffolds
CN(C)C(=O)c1ccccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
CN(C)C(=O)c1ccccc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
Cc1ccc(C(=O)NCC2Cc3ccccc3O2)s1,test_scaffolds
O=C(NCC1Cc2ccccc2O1)c1cccs1,test_scaffolds
COCCn1nc(C(=O)NCC2Cc3ccccc3O2)ccc1=O,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)NCC3Cc4ccccc4O3)cc21,test_scaffolds
Cc1ccc(C(=O)NC(C)c2ccc3c(c2)NC(=O)CO3)o1,test_scaffolds
Cc1occc1C(=O)NC(C)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
Cc1cc(C(=O)NC(C)c2ccc3c(c2)NC(=O)CO3)on1,test_scaffolds
Cc1ccoc1C(=O)NC(C)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3N(C)C)CC2=O)cc1,test_scaffolds
O=C1Nc2ccccc2OC1C(=O)N1CCC2(CC1)OCCO2,test_scaffolds
CCS(=O)(=O)Nc1ccc(-c2noc(-c3ccco3)n2)cc1,test_scaffolds
O=S(=O)(Nc1ccc(-c2noc(C3CC3)n2)cc1)c1ccccc1,test_scaffolds
Cn1c(N2CCC(C(=O)N3CCOCC3)CC2)cc(=O)n(C)c1=O,test_scaffolds
O=C(C1CCCc2c1[nH]c1ccccc21)N1CCCC1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCN(C)c3ccccc32)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCN(C)c3ccccc32)cc1,test_scaffolds
CN1CCN(S(=O)(=O)c2cccc(F)c2)c2ccccc21,test_scaffolds
CN1CCN(S(=O)(=O)c2ccccc2F)c2ccccc21,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCN(C)c2ccccc21,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCN(C)c3ccccc32)cc1,test_scaffolds
COc1ccccc1NC(=O)NC(C)C(=O)N1CCc2ccccc21,test_scaffolds
COc1cccc(NC(=O)NC(C)C(=O)N2CCc3ccccc32)c1,test_scaffolds
CC(NC(=O)Nc1ccc(Cl)cc1)C(=O)N1CCc2ccccc21,test_scaffolds
Cc1ccc(NC(=O)NC(C)C(=O)N2CCc3ccccc32)cc1,test_scaffolds
Cc1ccccc1NC(=O)NC(C)C(=O)N1CCc2ccccc21,test_scaffolds
COc1ccc(NC(=O)NC(C)C(=O)N2CCc3ccccc32)cc1,test_scaffolds
Cc1cccc(NC(=O)NC(C)C(=O)N2CCc3ccccc32)c1,test_scaffolds
CC(NC(=O)Nc1ccc(F)cc1)C(=O)N1CCc2ccccc21,test_scaffolds
Cc1ccc(NC(=O)NC(C)C(=O)N2CCc3ccccc32)cc1F,test_scaffolds
CC(NC(=O)Nc1cc(F)ccc1F)C(=O)N1CCc2ccccc21,test_scaffolds
CC(NC(=O)Nc1ccc(F)cc1F)C(=O)N1CCc2ccccc21,test_scaffolds
COc1ccccc1NC(=O)NCC(=O)N1CCc2ccccc21,test_scaffolds
COc1cccc(NC(=O)NCC(=O)N2CCc3ccccc32)c1,test_scaffolds
O=C(NCC(=O)N1CCc2ccccc21)Nc1ccccc1Cl,test_scaffolds
O=C(NCC(=O)N1CCc2ccccc21)Nc1ccc(Cl)cc1,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)N2CCc3ccccc32)c1C,test_scaffolds
Cc1ccc(NC(=O)NCC(=O)N2CCc3ccccc32)cc1C,test_scaffolds
Cc1ccc(C)c(NC(=O)NCC(=O)N2CCc3ccccc32)c1,test_scaffolds
Cc1ccc(NC(=O)NCC(=O)N2CCc3ccccc32)cc1,test_scaffolds
Cc1ccccc1NC(=O)NCC(=O)N1CCc2ccccc21,test_scaffolds
O=C(NCC(=O)N1CCc2ccccc21)Nc1ccc(F)c(Cl)c1,test_scaffolds
COc1ccc(NC(=O)NCC(=O)N2CCc3ccccc32)cc1,test_scaffolds
CCOc1ccccc1NC(=O)NCC(=O)N1CCc2ccccc21,test_scaffolds
CCOc1ccc(NC(=O)NCC(=O)N2CCc3ccccc32)cc1,test_scaffolds
Cc1ccc(NC(=O)NCC(=O)N2CCc3ccccc32)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)NCC(=O)N2CCc3ccccc32)cc1F,test_scaffolds
O=C(NCC(=O)N1CCc2ccccc21)Nc1cc(F)ccc1F,test_scaffolds
COc1ccc(C)cc1NC(=O)NCC(=O)N1CCc2ccccc21,test_scaffolds
O=C(NCC(=O)N1CCc2ccccc21)Nc1ccc(F)cc1F,test_scaffolds
CSc1cccc(NC(=O)NCC(=O)N2CCc3ccccc32)c1,test_scaffolds
O=c1c2c([nH]c3ccc(Cl)cc13)CCN(Cc1ccc(F)cc1)C2,test_scaffolds
COc1ccc(CN2CCc3[nH]c4ccc(F)cc4c(=O)c3C2)cc1,test_scaffolds
Cc1ccc2[nH]c3c(c(=O)c2c1)CN(Cc1ccccc1C)CC3,test_scaffolds
Cc1ccc2[nH]c3c(c(=O)c2c1)CN(Cc1ccccc1Cl)CC3,test_scaffolds
Cc1ccc2[nH]c3c(c(=O)c2c1)CN(Cc1ccccc1F)CC3,test_scaffolds
O=c1c2c([nH]c3ccc(F)cc13)CCN(Cc1ccccc1F)C2,test_scaffolds
O=c1c2c([nH]c3ccc(Cl)cc13)CCN(Cc1ccccc1F)C2,test_scaffolds
Cc1cccc(CN2CCc3[nH]c4ccc(Cl)cc4c(=O)c3C2)c1,test_scaffolds
Cc1c(CC(=O)NC2CCCCC2)c2c(=O)n(C)c(=O)n(C)c2n1C,test_scaffolds
CCS(=O)(=O)N1CCc2ccc(NC(=O)NC3CCCC3)cc21,test_scaffolds
CS(=O)(=O)N1CCc2ccc(NC(=O)NC3CCCC3)cc21,test_scaffolds
CCOC(=O)c1ncoc1-c1ccccc1C(=O)N1CCCCCC1,test_scaffolds
CCOC(=O)c1ncoc1-c1ccccc1C(=O)NCC1CCCO1,test_scaffolds
COC(=O)c1ncoc1-c1ccccc1C(=O)NCC1CCCO1,test_scaffolds
CCn1c(C)cc(C(=O)Nc2cccc(-c3nncn3C)c2)c1C,test_scaffolds
CN1CC(C(=O)Nc2cccc(Oc3cnccn3)c2)CC1=O,test_scaffolds
O=C(NCCCc1ccccc1)c1cc2ccccn2c1,test_scaffolds
O=C(CNC(=O)Cc1ccc(F)cc1)NCc1cscn1,test_scaffolds
CCC(C(=O)NCC(=O)NCc1cscn1)c1ccccc1,test_scaffolds
Cc1ccccc1CC(=O)NCC(=O)NCc1cscn1,test_scaffolds
COc1cccc(CC(=O)NC(C)C(=O)NCc2cscn2)c1,test_scaffolds
CC(NC(=O)Cc1ccc(Cl)cc1)C(=O)NCc1cscn1,test_scaffolds
O=C(NC(Cc1ccccc1)C(=O)NCc1cscn1)C1CC1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N3CCCCCC3)c(C)[nH]2)cc1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N(C)Cc3ccco3)c(C)[nH]2)cc1C,test_scaffolds
O=C(NCCc1cscn1)C1CCN(C(=O)C2CCCC2)CC1,test_scaffolds
Cc1nc(OCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2n1,test_scaffolds
O=C(CCC(=O)NC1CCCC1)Nc1noc2ccccc12,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)no1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)NCc3ccco3)s2)o1,test_scaffolds
Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2cccnc2)c1C,test_scaffolds
CN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1cccnc1,test_scaffolds
CN(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1cccnc1,test_scaffolds
CN(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1cccnc1,test_scaffolds
CC(=O)c1ccc(OC(=O)c2ccccc2S(=O)(=O)C(C)C)cc1,test_scaffolds
CC(C)(C)NS(=O)(=O)c1ccc(C(=O)OC2CCCCC2)o1,test_scaffolds
CC(C)S(=O)(=O)c1ccccc1C(=O)Oc1ccccc1,test_scaffolds
CN(CC(=O)Nc1ccccc1F)S(=O)(=O)c1cccnc1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)Nc3ccccc3F)cn2)n1,test_scaffolds
Cc1ccc2cc(C(=O)Nc3c(C)cccc3C)c(C)nc2c1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)Nc3nnc(C4CC4)s3)s2)o1,test_scaffolds
CC(=O)c1ccccc1NC(=O)c1cc2ccc(C)cc2nc1C,test_scaffolds
Cn1c(=O)ccn(CC(=O)Nc2sccc2C#N)c1=O,test_scaffolds
CC(C)C(NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccc(F)cc1,test_scaffolds
Cc1cc(=O)oc2ccc(OCC(=O)Nc3ccn(C)n3)cc12,test_scaffolds
CC(c1ccc(F)cc1)N(C)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
O=C1CN(C(=O)c2csc(Cc3ccccc3)n2)c2ccccc2N1,test_scaffolds
N#Cc1ccc(CCC(=O)N2CCOc3ccccc32)cc1,test_scaffolds
O=C1CC(C(=O)N2CCOc3ccccc32)c2ccccc2N1,test_scaffolds
CC(=O)NC(CC(=O)N1CCOc2ccccc21)c1cccs1,test_scaffolds
O=C(CCc1ccc(F)c(F)c1)N1CCOc2ccccc21,test_scaffolds
COC(=O)C(C)(C)NC(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
O=C(CSc1nccnc1Sc1ccccc1)N1CCCCC1,test_scaffolds
COC(=O)c1cccc(C(=O)NCc2cccs2)n1,test_scaffolds
CCC1CCCCN1S(=O)(=O)c1ccc2c(c1)-c1oncc1CO2,test_scaffolds
O=S(=O)(Nc1ccc(F)cc1)c1ccc2c(c1)-c1oncc1CO2,test_scaffolds
CC1CCCCN1S(=O)(=O)c1ccc2c(c1)-c1oncc1CO2,test_scaffolds
CC1CCN(S(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)CC1,test_scaffolds
Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)-c1oncc1CO2,test_scaffolds
Cc1cccc(NS(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)c1,test_scaffolds
O=S(=O)(Nc1ccccc1)c1ccc2c(c1)-c1oncc1CO2,test_scaffolds
CCC(C)NC(=O)Cn1ccc2c(C)nn(CC)c2c1=O,test_scaffolds
CCn1nc(C)c2ccn(CC(=O)NC(C)C)c(=O)c21,test_scaffolds
CCCNC(=O)Cn1ccc2c(C)nn(CC)c2c1=O,test_scaffolds
CCn1nc(C)c2ccn(CC(=O)NCCC(C)C)c(=O)c21,test_scaffolds
CCn1nc(C)c2ccn(CC(=O)NCC3CCCO3)c(=O)c21,test_scaffolds
CCn1nc(C)c2ccn(CC(=O)NCCOC)c(=O)c21,test_scaffolds
CCn1nc(C)c2ccn(CC(=O)NCCCOC)c(=O)c21,test_scaffolds
CCn1nc(C)c2ccn(CC(=O)NCC(C)C)c(=O)c21,test_scaffolds
CCC(C)NC(=O)C(C)n1ccc2c(C)nn(C)c2c1=O,test_scaffolds
Cc1nn(C)c2c(=O)n(C(C)C(=O)NC(C)C)ccc12,test_scaffolds
CCCNC(=O)C(C)n1ccc2c(C)nn(C)c2c1=O,test_scaffolds
COCCNC(=O)C(C)n1ccc2c(C)nn(C)c2c1=O,test_scaffolds
CCC(C)NC(=O)Cn1ccc2c(C)nn(C)c2c1=O,test_scaffolds
CCCNC(=O)Cn1ccc2c(C)nn(C)c2c1=O,test_scaffolds
Cc1nn(C)c2c(=O)n(CC(=O)NCCC(C)C)ccc12,test_scaffolds
Cc1nn(C)c2c(=O)n(CC(=O)NCC3CCCO3)ccc12,test_scaffolds
COCCNC(=O)Cn1ccc2c(C)nn(C)c2c1=O,test_scaffolds
COCCCNC(=O)Cn1ccc2c(C)nn(C)c2c1=O,test_scaffolds
Cc1nn(C)c2c(=O)n(CC(=O)NCC(C)C)ccc12,test_scaffolds
Cc1nn(C)c2c(=O)n(CC(=O)N3CCCCC3)ccc12,test_scaffolds
CCCNC(=O)c1snc(C(=O)NCc2ccccc2)c1N,test_scaffolds
CCCCNC(=O)c1snc(C(=O)NCc2ccccc2)c1N,test_scaffolds
CC(C)CCNC(=O)c1snc(C(=O)NCc2ccccc2)c1N,test_scaffolds
CC(C)NC(=O)c1snc(C(=O)NCc2ccccc2)c1N,test_scaffolds
O=C(Cn1ccc2sccc2c1=O)NC1CCCC1,test_scaffolds
Cc1ccc(CN(CCc2cscn2)C(=O)C2CCCO2)o1,test_scaffolds
O=C(C1CCCO1)N(CCc1cscn1)Cc1ccco1,test_scaffolds
CCN(Cc1c(C)nn(CC)c1C)C(=O)Cc1ccccc1F,test_scaffolds
Cc1nn(C)c(C)c1CN(CC(C)C)C(=O)c1ccco1,test_scaffolds
Cc1ccc(C(=O)N(Cc2c(C)nn(C)c2C)CC2CC2)cc1C,test_scaffolds
Cc1nn(C)c(C)c1CN(CC1CC1)C(=O)c1ccc(F)c(F)c1,test_scaffolds
Cc1nn(C)c(C)c1CN(CC1CC1)C(=O)c1ccc(F)cc1,test_scaffolds
N#Cc1ccc(C(=O)N2CCOc3ccccc3C2)cc1,test_scaffolds
Cc1nc(CC(=O)Nc2nnc3ccccn23)cs1,test_scaffolds
Cc1ccc(SCC(=O)N=c2[nH]nc3ccccn23)cc1,test_scaffolds
O=C(CNC(=O)c1ccccc1)Nc1ccc(Cn2cncn2)cc1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(N(C)C)cc1C(F)(F)F,test_scaffolds
CC(NC(=O)Cc1ccc(F)cc1)c1ccc(C#N)cc1,test_scaffolds
CCn1c(SCC(=O)NC2CCCC(C)C2)nnc1-c1ccco1,test_scaffolds
CC1CCCC(NC(=O)c2cc3ccccc3c(=O)[nH]2)C1,test_scaffolds
CC1CCCC(NC(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C2CC2)C1,test_scaffolds
COCc1ccc(CNC(=O)Cc2c[nH]c3ccccc23)cc1,test_scaffolds
COCc1ccc(CNC(=O)Cc2ccccc2OC)cc1,test_scaffolds
COCc1ccc(CNC(=O)Cc2ccccc2C)cc1,test_scaffolds
COCc1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
O=C(Cc1cccs1)Nc1cc2c(cc1Cl)NC(=O)CO2,test_scaffolds
Cc1ccsc1C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2,test_scaffolds
O=C1COc2cc(NC(=O)c3cccs3)c(Cl)cc2N1,test_scaffolds
Cc1nc(CC(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)cs1,test_scaffolds
O=C(CCc1ccsc1)Nc1cc2c(cc1Cl)NC(=O)CO2,test_scaffolds
O=C1COc2cc(NC(=O)c3cc4c(s3)CCC4)c(Cl)cc2N1,test_scaffolds
CC(=O)N(C)Cc1ccccc1NC(=O)C1CCCCC1,test_scaffolds
O=C(Nc1cccc(-n2cnnc2)c1)c1ccc2ccccc2n1,test_scaffolds
CC1(C(=O)Nc2cccc(-n3cnnc3)c2)CC1(Cl)Cl,test_scaffolds
O=C(Nc1cccc(-n2cnnc2)c1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
O=C(CCCc1c[nH]c2ccccc12)Nc1cccc(-n2cnnc2)c1,test_scaffolds
O=C(Nc1cccc(-n2cnnc2)c1)c1cc(=O)[nH]c2ccccc12,test_scaffolds
COc1ccc(OCC(=O)Nc2cccc(-n3cnnc3)c2)cc1,test_scaffolds
CC(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(-n2cnnc2)c1,test_scaffolds
N#Cc1ccccc1OCC(=O)Nc1cccc(-n2cnnc2)c1,test_scaffolds
Cc1ccc(OCC(=O)Nc2cccc(-n3cnnc3)c2)cc1C,test_scaffolds
Cc1ccc(C)c(OCC(=O)Nc2cccc(-n3cnnc3)c2)c1,test_scaffolds
Cc1cccc(OCC(=O)Nc2cccc(-n3cnnc3)c2)c1,test_scaffolds
CCOc1ccc(OCC(=O)Nc2cccc(-n3cnnc3)c2)cc1,test_scaffolds
Cc1cccc(OC(C)C(=O)Nc2cccc(-n3cnnc3)c2)c1,test_scaffolds
O=C(Cc1ccc2c(c1)CCCC2)Nc1cccc(-n2cnnc2)c1,test_scaffolds
CC(C)=CC1C(C(=O)Nc2cccc(-n3cnnc3)c2)C1(C)C,test_scaffolds
COc1ccccc1C(=O)N1CCN(C(=O)c2ccc(C)o2)CC1,test_scaffolds
CC(Cc1cccs1)NC(=O)c1ccc(F)cc1,test_scaffolds
CC(Cc1cccs1)NC(=O)c1ccccc1F,test_scaffolds
CC(Cc1cccs1)NC(=O)c1cccc(F)c1,test_scaffolds
COc1cc(OC)cc(C(=O)NC(C)Cc2cccs2)c1,test_scaffolds
COc1cccc(C(=O)NC(C)Cc2cccs2)c1,test_scaffolds
COc1ccc(C(=O)NC(C)Cc2cccs2)cc1OC,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)NC(C)Cc1cccs1,test_scaffolds
CC(Cc1cccs1)NC(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
CCOc1ccc(C(=O)NC(C)Cc2cccs2)cc1OC,test_scaffolds
CC(Cc1ccco1)NC(=O)CCN1C(=O)COc2ccccc21,test_scaffolds
CC(Cc1ccco1)NC(=O)Cc1noc2ccccc12,test_scaffolds
CC(Cc1ccco1)NC(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
CC(Cc1ccco1)NC(=O)CCN1C(=O)C(C)Oc2ccccc21,test_scaffolds
CC(Cc1ccco1)NC(=O)C1CC(=O)Nc2ccccc21,test_scaffolds
CC(Cc1ccco1)NC(=O)c1cc(-c2ccco2)on1,test_scaffolds
CNC(=O)C1CCCCN1C(=O)CCCc1nc2ccccc2s1,test_scaffolds
CNC(=O)C1CCCCN1C(=O)CSc1nc(C)cc(C)n1,test_scaffolds
CNC(=O)C1CCCCN1C(=O)c1ccc(C)o1,test_scaffolds
CNC(=O)C1CCCCN1C(=O)COc1c(C)cc(C)cc1C,test_scaffolds
CNC(=O)C1CCCCN1C(=O)Cc1noc2ccccc12,test_scaffolds
CNC(=O)C1CCCCN1C(=O)c1nn(-c2ccccc2)cc1OC,test_scaffolds
CNC(=O)C1CCCCN1C(=O)c1cccc2cn[nH]c12,test_scaffolds
Cc1cccnc1NC(=O)Cc1csc(C(C)C)n1,test_scaffolds
COc1cccc(COC(C)C(=O)Nc2ncccc2C)c1,test_scaffolds
Cc1cccc(NC(=O)Cc2csc(C(C)C)n2)n1,test_scaffolds
CN(Cc1nc2ccccc2s1)C(=O)c1ccc2cc[nH]c2c1,test_scaffolds
Cc1cc(C)c(CNC(=O)C(C)Oc2ccc3c(c2)CCC3)c(=O)[nH]1,test_scaffolds
CC(Oc1ccc2c(c1)CCC2)C(=O)N1CCNC(=O)C1,test_scaffolds
O=C(NCCc1ccccn1)c1ccc(SCc2cccnc2)cc1,test_scaffolds
Cc1cc(NC(=O)c2cc3cccc(Br)c3o2)no1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
CC(C)c1nc(CC(=O)N2CCN(c3nccs3)CC2)cs1,test_scaffolds
Cc1csc(CNC(=O)c2ccc(OC(C)C)nc2)n1,test_scaffolds
Cc1ccc(C(=O)N2CCCCC2c2nc3ccccc3s2)n1C,test_scaffolds
CC(NC(=O)c1cc(-c2ccccc2)on1)c1nnc2ccccn12,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)N(C)C(C)c1ccc(F)cc1,test_scaffolds
CC(c1cccs1)N(C)C(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
COc1ccc(NC(=O)CN2CCCC2=O)cc1Cc1ccccc1,test_scaffolds
O=C(c1cc2c(s1)CCC2)N1CCN(Cc2ccccn2)CC1,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3cc(C)n(C4CC4)c3C)CC2)c1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
CNS(=O)(=O)c1cc(NC(=O)c2ccc3cc[nH]c3c2)ccc1C,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)C1CCN(c2ccc(Cl)cn2)CC1,test_scaffolds
NC(=O)Nc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
Cc1ccc(-n2cc(C(=O)Nc3nncs3)nn2)cc1,test_scaffolds
O=C(Nc1nncs1)C1CCN(c2ccc(Cl)cn2)CC1,test_scaffolds
CC(Oc1ccc(F)cc1Br)C(=O)Nc1nncs1,test_scaffolds
CC(Oc1cccc(Cl)c1Cl)C(=O)Nc1nncs1,test_scaffolds
Cc1cccc(OC(C)C(=O)Nc2nncs2)c1C,test_scaffolds
O=C(Nc1cccc(F)c1)c1ccc2cc[nH]c2c1,test_scaffolds
COc1cccc(COC(C)C(=O)Nc2nnc(C3CC3)s2)c1,test_scaffolds
Cc1nnc(NC(=O)C2CCN(c3ccc(Cl)cn3)CC2)s1,test_scaffolds
Cc1ccc(CNC(=O)CC2=NS(=O)(=O)c3ccccc3N2)cc1,test_scaffolds
O=C(CC1=NS(=O)(=O)c2ccccc2N1)NCc1ccc(F)cc1,test_scaffolds
CC(C(=O)NCc1ccccn1)N1C(=O)CCCc2ccccc21,test_scaffolds
CCC(C(=O)NCc1ccccn1)N1C(=O)CCCc2ccccc21,test_scaffolds
CCC(C(=O)NC1CCCC1)N1C(=O)CCCc2ccccc21,test_scaffolds
CC(C(=O)NC1CCCC1)N1C(=O)CCCc2ccccc21,test_scaffolds
O=S(=O)(c1ccc2nc(N3CCCC3)ccc2c1)N1CCOCC1,test_scaffolds
O=C(NC1CCCCCC1)c1cc(-c2cccnc2)on1,test_scaffolds
CCCNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,test_scaffolds
CC(C)CNC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,test_scaffolds
Cc1cc(C(=O)NCCCOC(C)C)c2cccc(C)c2n1,test_scaffolds
COCCNC(=O)c1cc(C)nc2c(C)cc(C)cc12,test_scaffolds
CCOCCCNC(=O)c1cc(C)nc2c(C)cc(C)cc12,test_scaffolds
COCCCNC(=O)c1cc(C)nc2c(C)cc(C)cc12,test_scaffolds
Cc1nc(-c2ccc(C(=O)NC3CCCc4ccccc43)cc2)no1,test_scaffolds
CCc1nc(-c2ccc(C(=O)NC3CCCc4ccccc43)cc2)no1,test_scaffolds
O=C(Nc1cccnc1)c1ccc(-c2noc(C3CCCC3)n2)cc1,test_scaffolds
O=C(c1ccc(-c2noc(C3CCCC3)n2)cc1)N1CCCCC1,test_scaffolds
CCCc1cc(=O)n2ncc(C(=O)Nc3ccc(Cl)cc3)c2[nH]1,test_scaffolds
CCCCNC(=O)C1CCN(c2ccc(N3CCCCC3)nn2)CC1,test_scaffolds
CC(C)NC(=O)Nc1ccc(-c2noc(-c3ccsc3)n2)cc1,test_scaffolds
COc1cccc(NC(=O)Nc2ccc(-c3noc(C)n3)cc2)c1,test_scaffolds
COc1ccc(NC(=O)Nc2ccc(-c3noc(C)n3)cc2)cc1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)no1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)NCC3CCCO3)cc2)no1,test_scaffolds
CCc1nc(-c2ccc(NC(=O)NCC3CCCO3)cc2)no1,test_scaffolds
CCc1nc(-c2ccc(NC(=O)NCc3cccnc3)cc2)no1,test_scaffolds
Cc1cc(C)c(NC(=O)Nc2ccc(-c3noc(C)n3)cc2)c(C)c1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)Nc3ccc(F)c(F)c3)cc2)no1,test_scaffolds
CC(C)NC(=O)Nc1cccc(-c2noc(-c3ccsc3)n2)c1,test_scaffolds
CC(C)NC(=O)c1cccc(-c2noc(-c3ccsc3)n2)c1,test_scaffolds
Cc1ccccc1-c1nc(-c2cccc(C(=O)N3CCOCC3)c2)no1,test_scaffolds
Cc1cccc(-c2nc(-c3cccc(C(=O)N4CCOCC4)c3)no2)c1,test_scaffolds
Cc1ccc(-c2nc(-c3cccc(C(=O)N4CCOCC4)c3)no2)cc1,test_scaffolds
CCn1c(=O)c(SCC(=O)N2CCCCCC2)nc2ccccc21,test_scaffolds
CCn1c(=O)c(SCC(=O)N2CCOCC2)nc2ccccc21,test_scaffolds
COc1ccc(CCNC(=O)c2ccc3nncn3c2)cc1OC,test_scaffolds
CCc1nnc2ccc(C(=O)NCCCN3CCOCC3)cn12,test_scaffolds
O=S(=O)(NCc1ccccc1)c1ccc(-c2ccn[nH]2)o1,test_scaffolds
O=C(NCCc1nc2cccnc2n1-c1ccccc1)NC1CCCC1,test_scaffolds
CNC(=O)N1CCN(c2ccc(=O)n(-c3ccc(C)cc3)n2)CC1,test_scaffolds
CN1CCN(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1=O,test_scaffolds
CCN1CCN(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1=O,test_scaffolds
CCc1ccccc1NC(=O)c1cnc(N(C)C)nc1C,test_scaffolds
CCc1ccc(NC(=O)c2cnc(N(C)C)nc2C)cc1,test_scaffolds
CCc1c(C)nc2ncnn2c1Nc1ccc(F)c(F)c1,test_scaffolds
CCOC(=O)c1noc2ncn(CC(=O)N(CC)CC)c(=O)c12,test_scaffolds
CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)[nH]nc12,test_scaffolds
COC(=O)c1snc(C(=O)NCc2ccc(F)cc2)c1N,test_scaffolds
COC(=O)c1snc(C(=O)NCc2cccc(OC)c2)c1N,test_scaffolds
COC(=O)c1snc(C(=O)NCc2ccccc2)c1N,test_scaffolds
O=c1c2ccccc2ncn1Cc1noc(-c2cccc(F)c2)n1,test_scaffolds
Cc1nc(-c2ccc(C(=O)NCCC(=O)N3CCCCC3)cc2)no1,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2c(C)noc2C)on1,test_scaffolds
Cc1noc(C)c1C1CCCN1C(=O)c1cc(C(C)C)no1,test_scaffolds
Cc1noc(C)c1C1CCCN1C(=O)c1nn(C)cc1Cl,test_scaffolds
Cc1noc(C)c1C1CCCN1C(=O)c1cc(C(F)(F)F)n(C)n1,test_scaffolds
CCc1onc(C)c1C1CCCN1C(=O)c1cc(C)no1,test_scaffolds
CCc1onc(C)c1C1CCCN1C(=O)c1cc(C(C)C)no1,test_scaffolds
CCc1onc(C)c1C1CCCN1C(=O)c1nn(C)cc1Cl,test_scaffolds
CCc1onc(C)c1C1CCCN1C(=O)c1ccn(CC)n1,test_scaffolds
CCc1onc(C)c1C1CCCN1C(=O)c1ccn(C)n1,test_scaffolds
Cc1cc(C2CCCN2S(=O)(=O)c2c[nH]cn2)no1,test_scaffolds
Cc1noc(C)c1C1CCCN1C(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
CCc1nnc(-c2ccc(NC(=O)c3ccc(C)cc3)cc2)o1,test_scaffolds
CCc1nnc(-c2ccc(NC(=O)Nc3ccccc3)cc2)o1,test_scaffolds
CNC(=O)C1(c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)CC1,test_scaffolds
O=C(NCc1ccccc1Cl)C1Oc2ccccc2NC1=O,test_scaffolds
Cc1ccc(CNC(=O)C2Oc3ccccc3NC2=O)cc1,test_scaffolds
COc1ccccc1CNC(=O)C1Oc2ccccc2NC1=O,test_scaffolds
COc1cccc(CNC(=O)C2Oc3ccccc3NC2=O)c1,test_scaffolds
COc1ccc(CNC(=O)C2Oc3ccc(C)cc3NC2=O)cc1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C(=O)NCc1ccc(F)cc1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C(=O)NCc1ccccc1C)O2,test_scaffolds
CCS(=O)(=O)Nc1ccc(-c2noc(-c3ccsc3)n2)cc1,test_scaffolds
N#Cc1cc(S(=O)(=O)c2ccccc2)cnc1N,test_scaffolds
COCC(=O)N1CCc2c(c(COCc3ccccc3C)nn2C)C1,test_scaffolds
CCCC(=O)N1CCc2c(c(COCc3ccccc3C)nn2C)C1,test_scaffolds
Cc1ccccc1COCc1nn(C)c2c1CN(C(=O)C(C)C)CC2,test_scaffolds
CC(=O)N1CCc2c(c(COCc3ccccc3C)nn2C)C1,test_scaffolds
COCC(=O)N1CCc2c(c(COCc3ccccc3F)nn2C)C1,test_scaffolds
CCC(=O)N1CCc2c(c(COCc3ccccc3F)nn2C)C1,test_scaffolds
CCCC(=O)N1CCc2c(c(COCc3ccccc3F)nn2C)C1,test_scaffolds
CC(C)C(=O)N1CCc2c(c(COCc3ccccc3F)nn2C)C1,test_scaffolds
CC(=O)N1CCc2c(c(COCc3ccccc3F)nn2C)C1,test_scaffolds
CCC(=O)N1CCc2c(c(COCc3ccc(Cl)cc3)nn2C)C1,test_scaffolds
CC(=O)N1CCc2c(c(COCc3ccc(Cl)cc3)nn2C)C1,test_scaffolds
COCC(=O)N1CCc2c(c(COCc3ccc(C)cc3)nn2C)C1,test_scaffolds
CCC(=O)N1CCc2c(c(COCc3ccc(C)cc3)nn2C)C1,test_scaffolds
CCCC(=O)N1CCc2c(c(COCc3ccc(C)cc3)nn2C)C1,test_scaffolds
Cc1ccc(COCc2nn(C)c3c2CN(C(=O)C(C)C)CC3)cc1,test_scaffolds
CC(=O)N1CCc2c(c(COCc3ccc(C)cc3)nn2C)C1,test_scaffolds
Cn1nc(COCc2ccccc2)c2c1CCN(S(C)(=O)=O)C2,test_scaffolds
CCS(=O)(=O)N1CCc2c(c(COCc3ccccc3)nn2C)C1,test_scaffolds
O=C(NC1CC1)c1ccc(-n2nc(N3CCCC3)ccc2=O)cc1,test_scaffolds
CCNC(=O)c1nc(-c2cccc(-c3csc(C)n3)c2)no1,test_scaffolds
CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(C)nc12,test_scaffolds
CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(C)nc12,test_scaffolds
CC(C)CNC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(C)nc12,test_scaffolds
CCC(C)NC(=O)C(C)n1ccc2c(C)nn(CC)c2c1=O,test_scaffolds
CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1ccc(-n2ccc(=O)c(-c3nc(-c4ccncc4)no3)n2)cc1,test_scaffolds
CCC(C)NC(=O)N1c2cccnc2N(C(C)C)C(=O)C1C,test_scaffolds
COCCCNC(=O)N1c2cccnc2N(CCOC)C(=O)C1C,test_scaffolds
O=C(c1ccccc1Br)N1CCOc2ccccc2C1,test_scaffolds
O=C(c1ccccc1C(F)(F)F)N1CCOc2ccccc2C1,test_scaffolds
Cc1ccc(C(=O)NCC(=O)Nc2ccc(Cn3cncn3)cc2)cc1,test_scaffolds
O=C(Nc1ccc(Cn2cncn2)cc1)c1ccoc1,test_scaffolds
O=C(Cn1c(N2CCCCC2)nc2ccsc2c1=O)NC1CC1,test_scaffolds
Cc1ccc(C)c(NC(=O)Cn2ccc3oc(C)cc3c2=O)c1,test_scaffolds
O=C(c1ccccc1)N1CCC(Cc2nnc(-c3ccccc3)o2)CC1,test_scaffolds
CC(C)CC(=O)N1CCCC1COc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
COCC(=O)N1CCCC1COc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
CC(C)(C)C(=O)N1CCCC1COc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
CCC(=O)N1CCCC1COc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
CCCC(=O)N1CCCC1COc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
CC(C)C(=O)N1CCCC1COc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
CC(=O)N1CCCC1COc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
O=C(c1ccoc1)N1CCC(CCOc2ccccc2F)CC1,test_scaffolds
O=C(C1CCOC1)N1CCC(CCOc2ccccc2F)CC1,test_scaffolds
O=C(c1ccoc1)N1CCC(CCOc2cccc(F)c2)CC1,test_scaffolds
O=C(C1CCOC1)N1CCC(CCOc2cccc(F)c2)CC1,test_scaffolds
O=C(c1ccoc1)N1CCC(CCOc2ccc(F)cc2)CC1,test_scaffolds
O=C(C1CCOC1)N1CCC(CCOc2ccc(F)cc2)CC1,test_scaffolds
COC(=O)c1c(C)nc2c(c(SC)nn2-c2ccccc2)c1N,test_scaffolds
CC(C)(C)C(=O)Nc1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CCOC(=O)CCc1c(C)nn(-c2cc(N3CCCC3)ncn2)c1C,test_scaffolds
CN(C(=O)Cn1ncc2c1-c1ccccc1OC2)C1CCCCC1,test_scaffolds
COC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(OC)cc1,test_scaffolds
COCCCNc1nnc(C)c2nnn(Cc3ccccc3Cl)c12,test_scaffolds
O=C(NCc1cccs1)Nc1ccc2ccccc2n1,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)Nc1ccccc1F,test_scaffolds
COCCn1c(C2CCCN2C(C)=O)nc2ccccc21,test_scaffolds
CCOCCn1c(C2CCCN2C(C)=O)nc2ccccc21,test_scaffolds
Cc1cccc(-c2noc(CCC(=O)Nc3ccccn3)n2)c1,test_scaffolds
Cc1cccc(-c2noc(CCC(=O)Nc3cccc(C)n3)n2)c1,test_scaffolds
O=C(CCc1nc(-c2ccccc2Cl)no1)Nc1ccccn1,test_scaffolds
Cc1cccc(NC(=O)CCc2nc(-c3ccccc3Cl)no2)n1,test_scaffolds
CC1(C)C2CCC1(C)C(NC(=O)CCN1CCOCC1)C2,test_scaffolds
Cc1cc(C)n(-c2nc(CC(=O)NCc3ccccc3C)cs2)n1,test_scaffolds
Cc1ccc(CNC(=O)Cc2csc(-n3nc(C)cc3C)n2)cc1,test_scaffolds
Cc1cc(C)n(-c2nc(CC(=O)NCc3ccc(F)cc3)cs2)n1,test_scaffolds
CN1CCN(C(=O)CC2c3ccccc3CCN2C)CC1,test_scaffolds
O=C(Cc1csc(COc2ccccc2)n1)NC1CCCC1,test_scaffolds
COc1ccccc1OCc1nc2c3ccccc3ncn2n1,test_scaffolds
COc1ccccc1OC(C)c1nc2c3ccccc3ncn2n1,test_scaffolds
CCOc1ccc2[nH]c(COc3ccccc3OC)nc2c1,test_scaffolds
C=CCNC(=O)COc1cccc(-c2noc(-c3ccco3)n2)c1,test_scaffolds
CC(C)NC(=O)COc1cccc(-c2noc(-c3ccco3)n2)c1,test_scaffolds
Cc1ccc(CNC(=O)c2nc[nH]c2C(=O)NCc2ccccc2)cc1,test_scaffolds
Cc1cccc(CNC(=O)c2nc[nH]c2C(=O)NCc2ccccc2)c1,test_scaffolds
O=C(NCc1noc(-c2ccco2)n1)C1CCCCC1,test_scaffolds
O=C(NCc1noc(C2CCCO2)n1)c1coc(-c2ccccc2)n1,test_scaffolds
Cc1cccc(-c2nc(CNC(=O)c3ccccc3Cl)no2)c1,test_scaffolds
Cc1cccc(-c2nc(CNC(=O)c3ccc(Cl)cc3)no2)c1,test_scaffolds
Cc1cccc(-c2nc(CNC(=O)c3cccc(F)c3F)no2)c1,test_scaffolds
Cc1cccc(-c2nc(CNC(=O)c3ccc(F)c(F)c3)no2)c1,test_scaffolds
COc1ccccc1C(=O)NCc1noc(-c2cccc(C)c2)n1,test_scaffolds
COc1cccc(C(=O)NCc2noc(-c3cccc(C)c3)n2)c1,test_scaffolds
Cc1cccc(-c2nc(CNC(=O)c3cccc(Cl)c3)no2)c1,test_scaffolds
Cc1cccc(-c2nc(CNC(=O)c3ccccc3F)no2)c1,test_scaffolds
Cc1cccc(-c2nc(CNC(=O)c3cccc(F)c3)no2)c1,test_scaffolds
Cc1cccc(-c2nc(CNC(=O)c3ccc(F)cc3)no2)c1,test_scaffolds
COc1ccc(C(=O)NCc2noc(-c3cccc(C)c3)n2)cc1,test_scaffolds
Cc1cccc(-c2nc(CNC(=O)c3ccccc3)no2)c1,test_scaffolds
Cc1cccc(-c2nc(CNC(=O)c3ccccc3C)no2)c1,test_scaffolds
Cc1ccc(C(=O)NCc2noc(-c3cccc(C)c3)n2)cc1,test_scaffolds
Cc1cccc(-c2nc(CNC(=O)c3cccc(C#N)c3)no2)c1,test_scaffolds
Cc1cccc(-c2nc(CNC(=O)c3ccc(C#N)cc3)no2)c1,test_scaffolds
COc1ccc(C(=O)NCc2noc(-c3cccc(C)c3)n2)cc1C#N,test_scaffolds
CCOc1ccc(C(=O)NCc2noc(C3CCCC3)n2)cc1,test_scaffolds
O=C(NCc1noc(C2CCCC2)n1)c1ccc(Cl)cc1,test_scaffolds
O=C(NCc1noc(C2CCCC2)n1)c1ccccc1C(F)(F)F,test_scaffolds
COc1ccc(C(=O)NCc2noc(C3CCCC3)n2)cc1OC,test_scaffolds
O=C(NCc1noc(C2CCCC2)n1)c1cccc(F)c1F,test_scaffolds
COc1cc(Cl)ccc1C(=O)NCc1noc(C2CCCC2)n1,test_scaffolds
O=C(NCc1noc(C2CCCC2)n1)c1ccc(F)c(F)c1,test_scaffolds
Cc1cccc(C(=O)NCc2noc(C3CCCC3)n2)c1,test_scaffolds
Cc1ccc(C)c(C(=O)NCc2noc(C3CCCC3)n2)c1,test_scaffolds
Cc1cccc(C(=O)NCc2noc(C3CCCC3)n2)c1C,test_scaffolds
O=C(NCc1noc(C2CCCC2)n1)c1cccc(F)c1,test_scaffolds
COc1ccc(C(=O)NCc2noc(C3CCCC3)n2)cc1,test_scaffolds
Cc1ccc(C(=O)NCc2noc(C3CCCC3)n2)c(C)c1,test_scaffolds
O=C(CCc1ccccc1)NCc1noc(C2CCCCC2)n1,test_scaffolds
N#Cc1cccc(C(=O)NCc2noc(C3CCCC3)n2)c1,test_scaffolds
N#Cc1ccc(C(=O)NCc2noc(C3CCCC3)n2)cc1,test_scaffolds
COc1ccc(C(=O)NCc2noc(C3CCCC3)n2)cc1C#N,test_scaffolds
Cc1ccc(C(=O)NCc2noc(C3CCCC3)n2)cc1C,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
Cc1ccccc1Cn1ccc(=O)n(CC(=O)NC2CCCC2)c1=O,test_scaffolds
Cc1c(C(=O)NC2CCC(C)CC2)oc2c1-c1[nH]ncc1CC2,test_scaffolds
COC(=O)c1ccc(-c2cc(C)nc(N)c2C#N)cc1,test_scaffolds
Nc1cc(Br)c2ncc(Br)cc2c1,test_scaffolds
CCNc1nc(C)c2ncc(=O)n(C3CCCC3)c2n1,test_scaffolds
COc1ncc(-c2nc3c(C)nc(N)nc3n(C(C)C)c2=O)cc1F,test_scaffolds
COc1ccc(-c2nc3c(C)nc(N)nc3n(C(C)C)c2=O)cn1,test_scaffolds
CCCN1CC(C(=O)Nc2cc(C)on2)CC1=O,test_scaffolds
CCC(Oc1ccccc1C)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)C(C)Oc2ccccc2C)CC1,test_scaffolds
NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,test_scaffolds
CCN1CCN(CCOc2ccc3ccccc3c2)C(=O)C1=O,test_scaffolds
CCOC(=O)C1(Cc2ccccc2)CC(C)(C)OC1=O,test_scaffolds
CCOC(=O)N1CCN(Cc2cccc(N)c2)CC1,test_scaffolds
O=C(NCCN1CCOCC1)Nc1ccc(Oc2ccccc2)cc1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)CN2CCOCC2)c(N)c1,test_scaffolds
Cc1cccc(C=C2NC(=O)C(CC(C)C)NC2=O)c1,test_scaffolds
O=C(CSc1nnc(Cc2ccccc2)o1)Nn1cn[nH]c1=O,test_scaffolds
Cc1ccc(-c2nc(CNC(=O)c3cccc(Cl)c3)no2)cc1,test_scaffolds
Cc1csc(COc2cccc3c(N)cccc23)n1,test_scaffolds
CCOC(=O)c1c(N)[nH]c2c1CCc1ccccc1-2,test_scaffolds
O=c1[nH]c(CN2CCOCC2)nc2cc(C(F)(F)F)ccc12,test_scaffolds
CC1(C(=O)Nc2ccc(Cl)cc2)CCC(=O)N1Cc1ccccc1,test_scaffolds
CNC(=O)c1nnsc1N1CCN(c2ncccn2)CC1,test_scaffolds
CCOC(=O)c1nc(-c2cccs2)[nH]c1NC(=O)c1ccccc1,test_scaffolds
CNC(=O)c1nnsc1NC(=O)N1CCCCC1c1cccnc1,test_scaffolds
N#CC1CC(=O)N(c2ccccc2N2CCOCC2)C1,test_scaffolds
COCCn1c(C)cc(N2CCCC2)c(N)c1=O,test_scaffolds
N#Cc1cc2c(n(CCc3ccccc3)c1=O)CCNC2,test_scaffolds
Cc1nn(-c2cccc(Cl)c2)c2ncc(N)cc12,test_scaffolds
Cc1cc(C)nc(-n2nc(C)c3cc(N)cnc32)n1,test_scaffolds
Cn1c(=O)n(C)c2cc(-c3cc(C#N)c(N)o3)ccc21,test_scaffolds
N#Cc1c(-c2ccc(Br)cc2)coc1N,test_scaffolds
N#Cc1c(-c2ccc(Cl)c(Cl)c2)coc1N,test_scaffolds
N#Cc1c(-c2ccc(Cl)cc2Cl)coc1N,test_scaffolds
COc1ccc(-c2coc(N)c2C#N)c(OC)c1OC,test_scaffolds
CN(C)C(CNC(=O)c1ccccc1)c1cccs1,test_scaffolds
CCOC(=O)c1c(NCc2ccccc2)ccn1C,test_scaffolds
CN(C)C(=O)c1c(NCc2ccccc2)ccn1C,test_scaffolds
CCOC(=O)c1c(NCc2ccc(O)c(OC)c2)ccn1C,test_scaffolds
COc1cc(CNc2ccn(C)c2C(=O)N(C)C)ccc1O,test_scaffolds
COc1ccccc1CC(=O)NCCN1CCOCC1,test_scaffolds
Nc1cccc(-c2csc(=O)n2CCc2ccccc2)c1,test_scaffolds
Nc1ccc(-c2csc(=O)n2CCc2ccccc2)cc1,test_scaffolds
O=c1scc(-c2ccc3c(c2)CCN3)n1Cc1ccccc1,test_scaffolds
N#Cc1ccccc1Cn1c(-c2ccc3c(c2)CCN3)csc1=O,test_scaffolds
Cc1noc(C)c1Cn1c(-c2ccc3c(c2)CCN3)csc1=O,test_scaffolds
N#Cc1ccc(Cn2c(-c3ccc4c(c3)CCN4)csc2=O)cc1,test_scaffolds
Nc1ccc(=O)n(CC(=O)Nc2cccc3ccccc23)c1,test_scaffolds
COc1ccc(CCNC(=O)Cn2cc(N)ccc2=O)cc1OC,test_scaffolds
Nc1ccc(=O)n(CC(=O)NCCc2ccccc2)c1,test_scaffolds
CC1CN(Cc2nc3cc(C(F)(F)F)ccc3c(=O)[nH]2)CC(C)O1,test_scaffolds
O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCCC1CO,test_scaffolds
Cc1cccc(OCC(=O)Nc2ccccc2C(=O)N2CCCC2)c1,test_scaffolds
O=C(CCSc1nnc(-c2ccccn2)o1)N1CCCCC1,test_scaffolds
CNC(=O)CSc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CCc1ccc(S(=O)(=O)N2CCCC2C(=O)NC)cc1,test_scaffolds
O=C(CS(=O)(=O)c1ccc2ccccc2c1)Nc1ccc(F)cc1,test_scaffolds
COc1cccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)c1,test_scaffolds
COC(=O)c1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
COC(=O)c1cccc(NC(=O)NCCc2ccccc2)c1,test_scaffolds
O=C(CSc1nnc(-c2ccco2)o1)Nc1ncccn1,test_scaffolds
O=C1C(=O)N(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc21,test_scaffolds
Cc1nnc(SCC(=O)c2ccc(Oc3ccccc3)cc2)o1,test_scaffolds
Cc1ccc(-c2nc(CNC(=O)c3ccc(F)cc3)no2)cc1,test_scaffolds
COC(=O)CSc1cc(N2CCOCC2)ncn1,test_scaffolds
Cc1ccc(C(=O)NCc2noc(-c3ccc(C)cc3)n2)cc1,test_scaffolds
Cc1ccc(-c2nc(CNC(=O)c3ccccc3F)no2)cc1,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1ccc(F)cc1,test_scaffolds
NC(=O)CN1CC(c2ccccc2)Oc2ccccc2C1=O,test_scaffolds
O=C(CS(=O)(=O)c1ccccc1)Nn1cn[nH]c1=O,test_scaffolds
O=C(CS(=O)(=O)c1ccccc1)NCc1ccccn1,test_scaffolds
Cc1ccc(-n2nnnc2SCCC(=O)N2CCCC2)cc1,test_scaffolds
CCC(=O)Nc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1,test_scaffolds
O=C(CS(=O)(=O)c1ccc2ccccc2c1)Nc1ccccc1F,test_scaffolds
COc1ccc2c(c1)CC1c3cc(OC)c(OC)cc3CCN1C2=O,test_scaffolds
COc1ccccc1-n1nnnc1SCCC(=O)N1CCCC1,test_scaffolds
CC(C)(C)c1csc(NC(=O)CSc2ccccn2)n1,test_scaffolds
COc1ccc(-n2nnnc2SCCC(=O)N2CCCC2)cc1,test_scaffolds
Cc1nnc(SCC(=O)Nc2nnc(CC(C)C)s2)s1,test_scaffolds
O=S(=O)(NCc1ccco1)c1cccc2cccc(Cl)c12,test_scaffolds
Cc1cc(C(=O)OCC2CCCO2)c2ccccc2n1,test_scaffolds
Cc1ccnc(SCC(=O)N2CCN(C)CC2)n1,test_scaffolds
Cc1ccc(S(N)(=O)=O)cc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)N1CCCC1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1F,test_scaffolds
O=C(NCc1ccccc1)N1CCC2(CC1)OCCCO2,test_scaffolds
O=C(CNC(=O)c1ccccc1)Oc1ccccc1Cl,test_scaffolds
CCCCc1ccc(S(=O)(=O)N2CCCC2CO)cc1,test_scaffolds
Cc1cc(C)nc(SCC(=O)N2CCN(C)CC2)n1,test_scaffolds
Cc1csc2ncc(C(=O)Nc3ccc(C(N)=O)cc3)c(=O)n12,test_scaffolds
CCSc1nc2c(c(-c3ccsc3)c1C#N)CN(C)CC2,test_scaffolds
Cc1cc(C)c(NC(=O)NCC2CCCO2)c(C)c1,test_scaffolds
Cc1csc2ncc(C(=O)Nc3ccccn3)c(=O)n12,test_scaffolds
O=C(CSc1nnc(-c2ccccn2)o1)Nc1ncccn1,test_scaffolds
Cc1csc(SCC(=O)Nn2cn[nH]c2=O)n1,test_scaffolds
O=C(Nc1ccc(Cl)cn1)C1CC(=O)N(C2CCCCC2)C1,test_scaffolds
O=C(Nc1ccccn1)c1cnc2sccn2c1=O,test_scaffolds
CNC(=O)CCSc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
CC(C)(C)c1csc(SCC(=O)Nn2cn[nH]c2=O)n1,test_scaffolds
CCNC(=O)CSc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
Cc1nnc(NC(=O)CSc2nc(-c3ccccc3)cs2)s1,test_scaffolds
Cc1ccc2c(c1)C(=O)C(=O)N2S(=O)(=O)c1ccccc1,test_scaffolds
C=CC(C)C12COC(c3ccc(C#N)cc3)(OC1)OC2,test_scaffolds
CN1CCc2c(cccc2NC(=O)C2CCCCC2)C1,test_scaffolds
CCNC(=O)C1C=C2c3cccc4c3c(cn4C(C)=O)CC2N(C)C1,test_scaffolds
NS(=O)(=O)c1cnccc1Nc1cccc(Cl)c1,test_scaffolds
NS(=O)(=O)c1ccc(N2CN(c3ccccc3)CC2=O)cc1,test_scaffolds
O=C(CNCc1ccccc1)Nc1ccc(Cl)cn1,test_scaffolds
Cc1cc(C)c(NC(=O)C2CCN(c3nccc(C)n3)CC2)c(C)c1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1,test_scaffolds
COc1cccc(NC2CCN(C(=O)c3cccnc3)CC2)c1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)NCC1CCCO1,test_scaffolds
O=C(CSc1nnc(-c2ccccc2)o1)Nc1cccc(O)c1,test_scaffolds
COc1ccc2cc(C(=O)Nc3cc(C)on3)c(=O)oc2c1,test_scaffolds
COc1ccc2cc(C(=O)N3c4ccccc4CC3C)c(=O)oc2c1,test_scaffolds
COc1ccc2cc(C(=O)N3CCCCCC3)c(=O)oc2c1,test_scaffolds
CCOc1ccc2cc(C(=O)Nc3cc(C)on3)c(=O)oc2c1,test_scaffolds
CCOc1ccc2cc(C(=O)NCc3cccnc3)c(=O)oc2c1,test_scaffolds
CCOc1ccc2cc(C(=O)N3CCc4ccccc43)c(=O)oc2c1,test_scaffolds
CCOc1ccc2cc(C(=O)N3CCCCCC3)c(=O)oc2c1,test_scaffolds
CCCOc1ccc2cc(C(=O)Nc3cc(C)on3)c(=O)oc2c1,test_scaffolds
CCCOc1ccc2cc(C(=O)NCc3cccnc3)c(=O)oc2c1,test_scaffolds
CCCOc1ccc2cc(C(=O)N3CCCCCC3)c(=O)oc2c1,test_scaffolds
O=S(=O)(c1ccc(NCc2cccnc2)nc1)N1CCOCC1,test_scaffolds
O=S(=O)(Cc1ccccc1)N1CCCC(O)C1,test_scaffolds
O=C(CSc1nnc(-c2ccccc2F)o1)Nc1ccccc1O,test_scaffolds
O=C(CN1C(=O)CSc2ccccc21)NCCCN1CCOCC1,test_scaffolds
COc1cc(NC(=O)N(C)C2CCCCC2)cc(OC)c1OC,test_scaffolds
CC1(C)OCC(CNC(=O)Nc2ccc(F)cc2F)O1,test_scaffolds
CC1(O)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O,test_scaffolds
NC(=O)Cn1c(-c2ccccc2)nc2ccccc2c1=O,test_scaffolds
Cc1oc2c(C(=O)OCCN3CCOCC3)cccc2c(=O)c1C,test_scaffolds
O=C(NCC1CCCO1)Nc1ccccc1Br,test_scaffolds
CSc1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
O=C(CSc1nnc(-c2cccnc2)o1)Nc1ncccn1,test_scaffolds
N#CC1(N2CCC3(CC2)C(=O)NCN3c2ccccc2)CCCCC1,test_scaffolds
CC(C)(C)c1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
CCCC12COC(c3ccc(C#CCOC)cc3)(OC1)OC2,test_scaffolds
C#Cc1ccc(C23OCC(CCCC)(CO2)CO3)cc1,test_scaffolds
C#Cc1ccc(C23OCC(CC(C)(C)C)(CO2)CO3)cc1,test_scaffolds
CC(C)OCC(O)CN1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
CCOC(=O)c1cn(C)nc1S(=O)(=O)N(C)c1cccnc1,test_scaffolds
CCOCCc1nnc(NC(=O)c2ccc(OC)cc2)s1,test_scaffolds
FC(F)(F)c1cccc(-c2cc3[nH]ccn3n2)c1,test_scaffolds
O=c1c2ccccc2nnn1-c1ccnn1-c1ccccc1,test_scaffolds
CCCn1c(=O)n2c(-c3ccccc3N)nnc2c2c1ncn2C,test_scaffolds
CN(CCc1ccccc1)c1ncc2c(n1)N(C)C(=O)C2,test_scaffolds
COC(=O)Cc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2cccc(F)c2)s1,test_scaffolds
CCOCCc1nnc(NC(=O)c2cccc(OC)c2)s1,test_scaffolds
CCC(=O)NCCNc1nc2c(C)cc(C)cc2cc1C#N,test_scaffolds
CCOC(=O)C(C)Sc1nc2ccccc2o1,test_scaffolds
NC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
CCC(=O)N1C2CCC1CN(C=Cc1ccccc1)C2,test_scaffolds
C(=Cc1ccccc1)CN1CCN(c2ncc3[nH]cnc3n2)CC1,test_scaffolds
COc1ccc(NC(=O)NC2CCN(c3ccccc3)C2)cc1,test_scaffolds
COc1ccc(NC(=O)c2sccc2Br)cn1,test_scaffolds
CN1CCN(C(=O)Cc2ccc3ccccc3c2)CC1,test_scaffolds
Cc1nocc1C(=O)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
COc1ccc(C(=O)NCCCN2CCOCC2)c(O)c1,test_scaffolds
CCC(C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12,test_scaffolds
O=C(OCc1ccccc1)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
CCOC(=O)CC1CCc2c1[nH]c1ccc(F)cc21,test_scaffolds
N#CC(NC(=O)Cc1ccccc1)c1ccc(Cl)cc1,test_scaffolds
O=C(Nc1ccccc1)NC1CCN(c2ccccc2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)N(Cc1ccccc1)C2,test_scaffolds
CC1CCC(COC(=O)CN2CCOCC2)C(C)C1,test_scaffolds
CN(Cc1ccc2ccccc2c1)C(=O)n1ccnc1,test_scaffolds
Cc1cccc(C)c1NC(=O)C(C)C12CCCN1CCC2,test_scaffolds
COc1ccc(C(=O)Cc2cccnc2)cc1OC,test_scaffolds
O=C(CC1COS(=O)N1Cc1ccccc1)NCc1ccccc1,test_scaffolds
COc1ccc(Br)c2c1C(=O)CCC2,test_scaffolds
Cc1ccccc1C1=NCc2nnc(C)n2-c2ccc(Cl)cc21,test_scaffolds
Cc1cc(N2CCC(C(N)=O)CC2)nc2cc(O)ccc12,test_scaffolds
Clc1cccn2cc(-c3ccc4c(c3)OCO4)nc12,test_scaffolds
CC(=O)Oc1c(OCc2ccccc2)ccc2[nH]ccc12,test_scaffolds
COc1cc(N)c(C#N)cc1OCCCN1CCOCC1,test_scaffolds
CCN1C(=O)Cc2cc(C(=O)c3cccs3)ccc21,test_scaffolds
COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccccc1OC,test_scaffolds
Nc1ccc2nc(-c3ccc(-c4nc5ccc(N)cc5o4)cc3)oc2c1,test_scaffolds
O=C(CCC(=O)c1ccc(F)cc1)NCC1COc2ccccc2O1,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2csc(-c3cnccn3)n2)CC1,test_scaffolds
COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccccc1F,test_scaffolds
Nc1cc(Cl)c2ccc(Br)cc2n1,test_scaffolds
CC(NC(=O)c1ccccc1)C(=O)NCc1ccncc1,test_scaffolds
Nc1nc(-c2ccc(Cl)cc2)c(CCO)s1,test_scaffolds
O=c1oc2cc(O)cc(O)c2cc1-c1ccc(O)cc1,test_scaffolds
Cc1nn(C)cc1C(=O)NC(C#N)c1ccsc1,test_scaffolds
CCOC(=O)c1cn2c3c(c4c(cc3c1=O)CCCN4)CCC2,test_scaffolds
CCCN(C(C)=O)c1c(F)ccc2nc(C)ccc12,test_scaffolds
COc1ccc(Nc2nccc(-c3ccco3)n2)cc1,test_scaffolds
CCNC(=O)N1CCC23C=CC(O)CC2Oc2c(OC)ccc(c23)C1,test_scaffolds
O=C1CCc2cc(C(=O)c3ccccc3)ccc2N1,test_scaffolds
Nc1nc2c(ccn2C2CCC(CO)O2)c(=O)[nH]1,test_scaffolds
CC(CS(=O)(=O)c1ccccc1)C(C)(C)OC1CCCCO1,test_scaffolds
CC(Sc1nnnn1-c1ccccc1)c1ccccc1,test_scaffolds
Cn1c(=O)c2c(=O)cc(N)[nH]c2n(-c2ccccc2)c1=O,test_scaffolds
CCOC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1,test_scaffolds
COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1cccc(OC)c1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1Cl,test_scaffolds
CC(=O)Nc1nc2c(c(NC(C)=O)n1)CC(=O)CC2,test_scaffolds
COc1cn(C)c(=O)c(-c2ccccc2)c1OC(C)C,test_scaffolds
CC(=O)OC1C(C)OC(n2cc(F)c(=O)[nH]c2=O)C1OC(C)=O,test_scaffolds
Cc1ccc(S(=O)(=O)n2ccc(CO)c2)cc1,test_scaffolds
COC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
C#CCN1CCN(Cc2ccccc2C(F)(F)F)CC1,test_scaffolds
CCOc1cc2ncc(C#N)c(Cl)c2cc1NC(C)=O,test_scaffolds
CCN(CC)C(=O)c1c(C)nc2ccccc2c1C,test_scaffolds
N#CC(NC(=O)Cc1ccccc1)c1ccccc1,test_scaffolds
O=C(c1ccccc1)N1CCCc2cccc(O)c21,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
Nc1nc(-c2ccc(F)cc2)cc(-c2cccs2)n1,test_scaffolds
CC(C)(C)OC(=O)NCC(=O)Nc1cccc2cccnc12,test_scaffolds
COCCOC1C(O)C(CO)OC1n1ccc(=O)[nH]c1=O,test_scaffolds
COc1ccc2nc(C)ccc2c1Br,test_scaffolds
CC(=O)Nc1ccc2sc3ccccc3c(=O)c2c1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1CCO,test_scaffolds
COC(=O)c1cc2ccc(OC)cc2nc1C(F)(F)F,test_scaffolds
COc1ccnc(N2CCN(C(=O)c3ccsc3)CC2)n1,test_scaffolds
OC1c2cc(Cl)ccc2OCC1N1CCOCC1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)NCC2CC2)c(C)c1,test_scaffolds
O=C(CCC(=O)N1CCCCC1)c1cccs1,test_scaffolds
CC(=O)c1cccc(OCCOc2cccc(C(C)=O)c2)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCc2nc(C#N)ccc2C1,test_scaffolds
CSc1nc(N)n(-c2cccc3ccccc23)n1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CC(O)CC2CO)cc1,test_scaffolds
COC(=O)c1cc2ccccc2nc1C(F)(F)F,test_scaffolds
CC1(c2ccccc2)C=C(c2ccccc2)n2ncnc2N1,test_scaffolds
COc1cccc(-c2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
c1ccc(COC2C3OC4OC2C2(CCO2)C(O4)C32CCO2)cc1,test_scaffolds
NC(C(=O)NCc1ccc(F)cc1)c1ccccc1,test_scaffolds
N#Cc1ccc(OCCSc2nncs2)cc1,test_scaffolds
N#Cc1ccccc1OCCOc1ccccc1F,test_scaffolds
N#Cc1ccc(OCCOc2ccccc2C#N)cc1,test_scaffolds
COc1cc(C)ccc1OCCOc1ccc(C#N)cc1,test_scaffolds
N#Cc1ccc(OCCOc2cccc(C#N)c2)cc1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccccc1C#N,test_scaffolds
COc1cc(C)ccc1OCC1CN(Cc2ccc(F)cc2)CCO1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cc(Cl)ccc1N,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(F)cc1N,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(N)cc1Cl,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccccc1N,test_scaffolds
COc1ccccc1OCC1CN(Cc2ccccc2F)CCO1,test_scaffolds
COc1ccccc1OCC1CN(Cc2cccc(F)c2)CCO1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cccc(N)c1,test_scaffolds
COc1cccc(CN2CCOC(COc3ccccc3OC)C2)c1,test_scaffolds
COc1ccc(OCC2CN(Cc3ccccc3F)CCO2)cc1,test_scaffolds
COc1ccc(CN2CCOC(COc3ccc(OC)cc3)C2)cc1,test_scaffolds
COc1ccc(OCC2CN(Cc3cccc(F)c3)CCO2)cc1,test_scaffolds
Fc1ccccc1CN1CCOC(COc2ccccc2)C1,test_scaffolds
Fc1ccc(CN2CCOC(COc3ccccc3)C2)cc1,test_scaffolds
COc1ccccc1OCC1CN(Cc2ccc(C)cc2)CCO1,test_scaffolds
COc1cccc(OCC2CN(CC(O)c3ccccc3)CCO2)c1,test_scaffolds
CCC(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cn2)CC1,test_scaffolds
N#Cc1ccccc1OCC(O)CN1CCOCC1,test_scaffolds
N#Cc1cccc(OCC(O)CN2CCOCC2)c1,test_scaffolds
CC1CN(CCCOc2ccccc2C#N)CCO1,test_scaffolds
CC1CN(CCCOc2ccc(C#N)cc2)CCO1,test_scaffolds
N#CCc1ccc(OCCOCC2CCCO2)cc1,test_scaffolds
Cc1ccc(C(=O)N2CCCC2)c(C2CCN(C(=O)C(C)C)CC2)n1,test_scaffolds
CCC(=O)N1CCC(c2nc(C)ccc2C(=O)N2CCCC2)CC1,test_scaffolds
Cc1cccc(NC(=O)Cc2ccc(NCc3ccncc3)cc2)c1,test_scaffolds
O=C(NCc1ccccn1)C1CCN(c2ccc(F)cc2F)C1=O,test_scaffolds
Cc1cccc(N2CCC(C(=O)NCc3ccccn3)C2=O)c1C,test_scaffolds
Cc1ccc(N2CCC(C(=O)NCc3ccccn3)C2=O)cc1Cl,test_scaffolds
Cc1cc(C)cc(N2CCC(C(=O)NCc3ccccn3)C2=O)c1,test_scaffolds
NC(C(=O)NCc1ccc(Cl)cc1)c1ccccc1,test_scaffolds
Cc1cccc(C)c1N1CCC(C(=O)NCc2ccccn2)C1=O,test_scaffolds
Cc1cccc(N2CCC(C(=O)NCc3ccccn3)C2=O)c1,test_scaffolds
O=C(NCc1ccccn1)C1CCN(c2cccc(Cl)c2)C1=O,test_scaffolds
O=C(NCc1ccccn1)C1CCN(c2ccccc2Cl)C1=O,test_scaffolds
O=C(NCc1ccccn1)C1CCN(c2ccc(F)c(Cl)c2)C1=O,test_scaffolds
Cc1ccccc1N1CCC(C(=O)NCc2ccccn2)C1=O,test_scaffolds
O=C(NCc1ccncc1)c1cnn2c(-c3ccc(F)cc3)ccnc12,test_scaffolds
O=C(NCc1ccncc1)c1cnn2c(-c3ccccc3)ccnc12,test_scaffolds
O=C(NCc1ccncc1)c1cnn2c(-c3cccc(F)c3)ccnc12,test_scaffolds
COc1ccc(CNC(=O)C(N)c2ccccc2)cc1,test_scaffolds
NC(C(=O)NCc1ccccc1F)c1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)C(N)c2ccccc2)cc1,test_scaffolds
O=C(Nc1ccc(N2CCN(Cc3cccnc3)CC2)nc1)C1CC1,test_scaffolds
COc1ccc2cc(CCC#N)c(N3CCCCC3)nc2c1,test_scaffolds
COc1ccccc1CN1CCOC(COc2cccc(F)c2)C1,test_scaffolds
COc1ccc(N2CCC(C(=O)N(C)Cc3ccco3)C2=O)cc1,test_scaffolds
CC(C)c1ccc(N2CCC(C(=O)N(C)Cc3ccco3)C2=O)cc1,test_scaffolds
CN(Cc1ccco1)C(=O)C1CCN(c2cccc(Cl)c2)C1=O,test_scaffolds
Cc1cc(C)cc(N2CCC(C(=O)N(C)Cc3ccco3)C2=O)c1,test_scaffolds
CN(Cc1ccco1)C(=O)C1CCN(c2ccc(F)c(F)c2)C1=O,test_scaffolds
Cc1cc(N2CCC(C(=O)NCc3ccco3)C2=O)ccc1Cl,test_scaffolds
C=CCOc1ccc(-c2nc(C(=O)NC3CC3)cs2)cc1,test_scaffolds
CC(C)Oc1ccc(-c2nc(C(=O)NC3CC3)cs2)cc1,test_scaffolds
CCOc1ccc(-c2nc(C(=O)NC3CC3)cs2)cc1OC,test_scaffolds
CCCOc1ccc(-c2nc(C(=O)NC3CC3)cs2)cc1OC,test_scaffolds
CC(C)Oc1cccc(-c2nc(C(=O)NC3CC3)cs2)c1,test_scaffolds
COc1ccc(-c2nc(C(=O)NC3CC3)cs2)c(Cl)c1,test_scaffolds
CCOc1ccc(-c2nc(C(=O)NC3CC3)cs2)c(F)c1,test_scaffolds
COc1ccccc1-c1nc(C(=O)NC2CC2)cs1,test_scaffolds
c1ccc(-c2nc3cccnc3nc2-c2ccccn2)nc1,test_scaffolds
CN(Cc1ccccc1)C(=O)C(N)c1ccccc1,test_scaffolds
NC(C(=O)NCc1ccccc1Cl)c1ccccc1,test_scaffolds
COc1ccccc1CNC(=O)C(N)c1ccccc1,test_scaffolds
Cc1ccccc1CNC(=O)C(N)c1ccccc1,test_scaffolds
Cc1cccc(CNC(=O)C(N)c2ccccc2)c1,test_scaffolds
CCN(Cc1ccccc1)C(=O)C(N)c1ccccc1,test_scaffolds
NC(C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1,test_scaffolds
NC(C(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccccc1,test_scaffolds
COc1ccc(CNC(=O)C(N)c2ccccc2)cc1OC,test_scaffolds
Cc1cccc(N2CCN(C(=O)C(N)c3ccccc3)CC2)c1,test_scaffolds
COc1ccccc1N1CCN(C(=O)C(N)c2ccccc2)CC1,test_scaffolds
Cc1cccc(N2CCN(C(=O)C(N)c3ccccc3)CC2)c1C,test_scaffolds
NC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1,test_scaffolds
NC(C(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1,test_scaffolds
O=c1[nH]cnc2c1NCC(c1ccc(Br)cc1)=N2,test_scaffolds
CCOC(=O)Nc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
Cc1csc(NC(=O)CN2CCN(c3ccccc3)CC2)n1,test_scaffolds
Cc1cn(C2CC(O)C(C(F)(F)OF)O2)c(=O)[nH]c1=O,test_scaffolds
Nc1c(NC(=O)NC2CC2)c(-c2ccccc2)nn1-c1ccccc1,test_scaffolds
CC1(c2ccc(Br)cc2)CCC(=O)O1,test_scaffolds
Cn1c(Cn2nnc3ccccc32)nnc1SCc1ccccc1,test_scaffolds
C=CCNC(=O)CSc1nc2cc(C)c(C)cc2cc1C#N,test_scaffolds
COc1cc2cc(C#N)c(SCC(N)=O)nc2cc1OC,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(F)cc1F,test_scaffolds
Cc1[nH]nc(-c2ccc3c(c2)OCO3)c1NC(=O)C1CCCC1,test_scaffolds
CCc1[nH]nc(-c2ccc(N3CCCCC3)cc2)c1NC(=O)OC,test_scaffolds
COc1cccc(C(=O)Nc2c(-c3cccn3C)n[nH]c2C)c1,test_scaffolds
COc1cccc(OC)c1C(=O)Nc1c(-c2cccn2C)n[nH]c1C,test_scaffolds
COc1ccc(C(=O)Nc2c(-c3cccn3C)n[nH]c2C)cc1OC,test_scaffolds
Cc1[nH]nc(-c2cccn2C)c1NC(=O)c1ccc(F)cc1F,test_scaffolds
COCC(=O)Nc1c(-c2ccccc2)n[nH]c1-c1ccccc1,test_scaffolds
Cc1[nH]nc(-c2cccs2)c1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
CCc1[nH]nc(-c2cccs2)c1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
Cc1[nH]nc(-c2ccsc2)c1NC(=O)c1ccccc1Cl,test_scaffolds
Cc1[nH]nc(-c2ccsc2)c1NC(=O)Cc1ccccc1,test_scaffolds
Cc1[nH]nc(-c2ccsc2)c1NC(=O)c1ccc(Cl)cc1,test_scaffolds
COc1cccc(C(=O)Nc2c(-c3ccsc3)n[nH]c2C)c1,test_scaffolds
COc1ccccc1C(=O)Nc1c(-c2ccsc2)n[nH]c1C,test_scaffolds
Cc1[nH]nc(-c2ccsc2)c1NC(=O)c1ccc(F)cc1F,test_scaffolds
CCc1[nH]nc(-c2ccsc2)c1NC(=O)c1ccccc1,test_scaffolds
CCc1[nH]nc(-c2ccsc2)c1NC(=O)c1ccc(F)cc1,test_scaffolds
CCc1[nH]nc(-c2ccsc2)c1NC(=O)Cc1ccc(OC)cc1,test_scaffolds
CCc1[nH]nc(-c2ccsc2)c1NC(=O)c1cccc(F)c1,test_scaffolds
CCc1[nH]nc(-c2ccsc2)c1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
CCc1[nH]nc(-c2ccsc2)c1NC(=O)c1cccc(OC)c1,test_scaffolds
CCc1[nH]nc(-c2ccsc2)c1NC(=O)c1cc(F)cc(F)c1,test_scaffolds
Cc1ccc(CC(=O)N2CCc3[nH]nc(C(=O)NC4CC4)c3C2)cc1,test_scaffolds
NC1=NC(=O)CC(c2ccc(Br)cc2)N1,test_scaffolds
NC1=NC(=O)CC(c2ccccc2Br)N1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccccc2C#N)CC1,test_scaffolds
N#Cc1ccsc1NC(=O)CN1CCN(c2ccccc2F)CC1,test_scaffolds
Cn1c(N)c(C(=O)CN2CCc3ccccc3C2)c(=O)n(C)c1=O,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2F)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)c(F)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)c(F)c2F)CC1,test_scaffolds
OCc1c(-c2ccccc2)nc2sc(-c3ccco3)nn12,test_scaffolds
O=C1NC2(CCN(C(=O)CCC3CCCC3)CC2)Nc2ccccc21,test_scaffolds
N#Cc1c(-c2ccccc2)nc2sc(-c3ccco3)nn12,test_scaffolds
COc1ccc(-c2ccc3nc(C(=O)NC4CC4)cn3c2)cc1OC,test_scaffolds
Cc1cc(C(=O)N2CCCCC2)nc2cc(-c3ccccc3)nn12,test_scaffolds
CCCCOc1ccc(NC(=O)c2cccs2)cn1,test_scaffolds
O=C(NCCc1ccccn1)c1cn2c(n1)CCC(c1ccccc1)C2,test_scaffolds
CCCn1c(N)c(C(=O)CN2CCc3ccccc3C2)c(=O)[nH]c1=O,test_scaffolds
N#Cc1ccsc1NC(=O)CN1CCN(c2ccccc2O)CC1,test_scaffolds
N#Cc1ccsc1NC(=O)CN1CCN(c2ccccc2)CC1,test_scaffolds
O=C(CN1CCc2ccccc2C1)NCc1ccco1,test_scaffolds
N#Cc1ccsc1NC(=O)CN1CCN(c2ccc(F)cc2)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(C)cc2)CC1,test_scaffolds
COc1cccc(NC(=O)CN2CCN(C(C)=O)CC2)c1,test_scaffolds
COc1ccc(NC(=O)CN2CCN(C(C)=O)CC2)cc1Cl,test_scaffolds
CCc1cccc(CC)c1NC(=O)CN1CCN(C(C)=O)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2c(Cl)ccc(C)c2Cl)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(C)c(F)c2)CC1,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)CN1CCN(C(C)=O)CC1,test_scaffolds
CSc1nc2ccsc2c(=O)n1Cc1ccc2c(c1)OCO2,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2cccc(C#N)c2)CC1,test_scaffolds
CCc1cccc(C)c1NC(=O)CN1CCN(C(C)=O)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2ccc(Cl)cc2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(CC(=O)Nc2cccc3ncccc23)CC1,test_scaffolds
C=CCOc1ccc(CN(C)Cc2nc(N)nc(N)n2)cc1,test_scaffolds
O=C(CN1CCN(c2nccs2)CC1)NCCOc1ccccc1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(C#N)cc2)CC1,test_scaffolds
N#Cc1ccsc1NC(=O)CN1CCN(c2ccc(O)cc2)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1,test_scaffolds
CC(C)C(C)(C#N)NC(=O)CN1CCN(Cc2ccccc2)CC1,test_scaffolds
O=C(CN1CCc2ccccc2C1)NCc1cccs1,test_scaffolds
CC(C(=O)Nc1ccccc1C#N)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
COCC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
COc1ccc(NC(=O)CN2CC(C)OCC2C)cc1Cl,test_scaffolds
O=C(CN1CCN(c2ccc(O)cc2)CC1)c1ccc[nH]1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2Cl)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2C)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2c(Cl)cccc2Cl)CC1,test_scaffolds
CCn1nc(C(=O)NC2CC3CCC2C3)cc1-c1cc(C)sc1C,test_scaffolds
CCn1nc(C(=O)NC2CC3CCC2C3)cc1-c1ccc(OC)cc1,test_scaffolds
CCn1nc(C(=O)NC2CC3CCC2C3)cc1-c1cccc(OC)c1,test_scaffolds
CCn1nc(C(=O)NCc2cccnc2)cc1-c1cccc(OC)c1,test_scaffolds
COc1cccc(-c2cc(C(=O)NC3CC4CCC3C4)nn2C)c1,test_scaffolds
CCC(C)NC(=O)c1cc(-c2ccc3c(c2)OCO3)n(CC)n1,test_scaffolds
CCCNC(=O)c1cc(-c2ccc3c(c2)OCO3)n(CC)n1,test_scaffolds
CCn1nc(C(=O)NC2CC2)cc1-c1ccc2c(c1)OCO2,test_scaffolds
CCn1nc(C(=O)NCCOC)cc1-c1ccc2c(c1)OCO2,test_scaffolds
CCn1nc(C(=O)NCCCOC)cc1-c1ccc2c(c1)OCO2,test_scaffolds
C#CCNC(=O)c1cc(-c2ccc3c(c2)OCO3)n(CC)n1,test_scaffolds
CC(C)CNC(=O)c1cc(-c2ccc3c(c2)OCO3)n(C)n1,test_scaffolds
CCn1nc(C(=O)NCc2cccnc2)cc1-c1cccc(Cl)c1,test_scaffolds
Cn1nc(C(=O)NC2CC3CCC2C3)cc1-c1cccc(F)c1,test_scaffolds
Cn1nc(C(=O)NCc2cccnc2)cc1-c1cccc(F)c1,test_scaffolds
Cn1nc(C(=O)NCCOc2ccccc2)cc1-c1cccc(F)c1,test_scaffolds
CCn1nc(C(=O)NCc2cccnc2)cc1-c1ccc(F)c(F)c1,test_scaffolds
Cn1nc(C(=O)NCc2cccnc2)cc1-c1ccc(C(C)(C)C)cc1,test_scaffolds
COc1ccc(-c2cc(C(=O)NC3CC4CCC3C4)nn2C)c(F)c1,test_scaffolds
COc1cccc(-c2cc(C(=O)NCc3ccccc3F)n(C)n2)c1,test_scaffolds
CCn1nc(-c2ccccc2OC)cc1C(=O)NCc1ccccc1,test_scaffolds
COc1ccccc1-c1cc(C(=O)NCc2ccccc2)n(C)n1,test_scaffolds
COc1ccccc1-c1cc(C(=O)NC(C)c2ccccc2)n(C)n1,test_scaffolds
COc1ccccc1-c1cc(C(=O)NCCc2ccccn2)n(C)n1,test_scaffolds
COc1ccccc1-c1cc(C(=O)NCc2ccc(F)cc2)n(C)n1,test_scaffolds
COc1ccccc1-c1cc(C(=O)NCc2ccccc2F)n(C)n1,test_scaffolds
CCn1nc(-c2cccc(F)c2)cc1C(=O)NCc1ccccc1,test_scaffolds
COc1ccc(-c2cc(C(=O)NCc3ccccc3)n(C)n2)c(F)c1,test_scaffolds
Fc1ccc(-c2nc(CN3CCOCC3)no2)cc1,test_scaffolds
Fc1ccc(NCc2noc(-c3cccc(F)c3)n2)cc1,test_scaffolds
FC(F)(F)c1cccc(-c2nc(CN3CCOCC3)no2)c1,test_scaffolds
FC(F)(F)c1ccc(-c2nc(CN3CCOCC3)no2)cc1,test_scaffolds
O=C(NCCN1CCOCC1)c1ncn(-c2ccccc2)n1,test_scaffolds
O=C(NCc1ccncc1)c1ncn(-c2ccccc2)n1,test_scaffolds
Cc1nc(C(=O)NCc2ccco2)nn1-c1ccccc1,test_scaffolds
Cc1nc(C(=O)NCCN2CCOCC2)nn1-c1ccccc1,test_scaffolds
Cc1nc(C(=O)NCc2ccncc2)nn1-c1ccccc1,test_scaffolds
Cc1ccccc1-n1nc(C(=O)NCc2ccco2)nc1C,test_scaffolds
Cc1ccccc1-n1nc(C(=O)NCCN2CCOCC2)nc1C,test_scaffolds
Cc1ccccc1-n1nc(C(=O)NCc2ccncc2)nc1C,test_scaffolds
Cc1ccccc1-n1nc(C(=O)NCc2cccnc2)nc1C,test_scaffolds
Cc1ccccc1-n1nc(C(=O)N(C)Cc2ccco2)nc1C,test_scaffolds
Cc1ccc(-n2cnc(C(=O)NCCN3CCOCC3)n2)cc1,test_scaffolds
Cc1ccc(-n2cnc(C(=O)NCc3cccnc3)n2)cc1,test_scaffolds
Cc1ccccc1-n1cnc(C(=O)NCCN2CCOCC2)n1,test_scaffolds
Cc1ccccc1-n1cnc(C(=O)NCc2ccncc2)n1,test_scaffolds
COc1ccc(-c2nc3ccccn3c2NC(=O)C2CCC2)cc1,test_scaffolds
O=C(Nc1c(-c2ccccc2)nc2ccccn12)C1CCC1,test_scaffolds
O=C(Nc1c(-c2ccc(F)cc2)nc2ccccn12)C1CCC1,test_scaffolds
Cc1nc2ccc(F)cc2n1C1CCN(C(=O)C2CCC2)CC1,test_scaffolds
O=C(C1CCC1)N1CCC(n2cnc3ccccc32)CC1,test_scaffolds
Cc1ccc2ncn(C3CCN(C(=O)C4CCC4)CC3)c2c1,test_scaffolds
O=C(COc1ccccc1)N1CCC(n2cnc3ccccc32)CC1,test_scaffolds
Cc1ccc2ncn(C3CCN(C(=O)COc4ccccc4)CC3)c2c1,test_scaffolds
Cc1ccc(N2CC(C(=O)NCCCN3CCOCC3)CC2=O)cc1,test_scaffolds
Cc1ccc(N2CC(C(=O)NCc3ccncc3)CC2=O)cc1,test_scaffolds
O=C(NCCCN1CCOCC1)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3cccc(F)c3)C2)cc1,test_scaffolds
O=C(Nc1ccccc1F)C1CC(=O)N(c2cccc(F)c2)C1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3cccc(F)c3)C2)cc1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3cccc(C)c3)C2)cc1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3cccc(C)c3)C2)cc1,test_scaffolds
Cc1cc(C)cc(NC(=O)C2CC(=O)N(c3cccc(C)c3)C2)c1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)c1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ccc(C)c(C)c3)CC2=O)c1,test_scaffolds
CC(C)c1ccc(N2CC(C(=O)NCc3ccncc3)CC2=O)cc1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3cc(C)cc(C)c3)C2)cc1,test_scaffolds
COc1ccccc1-c1cc(CN(C2CC2)S(C)(=O)=O)no1,test_scaffolds
CC(C)(C)c1ccc2oc(SCC(N)=O)nc2c1,test_scaffolds
CCOC(=O)c1cnc2c(-c3ccccc3Cl)c(C)nn2c1N,test_scaffolds
COc1cc(-c2nc(-c3cnccn3)n[nH]2)cc(OC)c1OC,test_scaffolds
CCOC(=O)CSc1nc2ccc(F)c(F)c2o1,test_scaffolds
O=C(COc1ccccc1)N1CCSc2nnc(-c3ccco3)n21,test_scaffolds
COC(=O)c1nc(Nc2cccc(Cl)c2)oc1N,test_scaffolds
c1ccc2sc(NCCc3ccncc3)nc2c1,test_scaffolds
Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1,test_scaffolds
O=C(CCn1cncn1)Nc1ccc(Br)cc1F,test_scaffolds
O=C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,test_scaffolds
FC(F)n1ccnc1COc1ccc(Br)cc1,test_scaffolds
CC(=O)c1c(F)cccc1SCc1ccco1,test_scaffolds
CC(=O)c1ccc(SCc2ccco2)c(F)c1,test_scaffolds
CC(=O)c1cc(F)ccc1SCc1ccco1,test_scaffolds
CC(Nc1cc(F)cc(F)c1)C(=O)NCc1ccco1,test_scaffolds
CC(=O)c1cc(F)ccc1-n1nnc2ccccc21,test_scaffolds
Nc1cc(Br)ccc1NCc1ccco1,test_scaffolds
Nc1cc(C(F)(F)F)ccc1NCc1ccco1,test_scaffolds
Nc1ccc(NCc2ccco2)cc1C(F)(F)F,test_scaffolds
Cc1ccc(C(=O)Cc2nc3ccccc3o2)s1,test_scaffolds
O=C(Cc1nc2ccccc2s1)c1ccsc1,test_scaffolds
Cc1cc(C(=O)Cc2ccc3ccccc3n2)c(C)o1,test_scaffolds
Cc1occc1C(=O)Cc1ccc2ccccc2n1,test_scaffolds
Fc1ccc(NCc2ccco2)c(Br)c1,test_scaffolds
COC(=O)CCOc1ccc(Cl)c2cccnc12,test_scaffolds
CC(C)C(=O)NCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=S(=O)(NCc1ccco1)c1ccc2c(c1)CCN2,test_scaffolds
O=S(=O)(Nc1cccnc1)c1ccc2c(c1)CCCN2,test_scaffolds
O=S(=O)(Nc1ccncc1)c1ccc2c(c1)CCCN2,test_scaffolds
O=S(=O)(NCc1ccccc1)c1ccc2c(c1)CCN2,test_scaffolds
O=S(=O)(NCc1ccccn1)c1ccc2c(c1)CCN2,test_scaffolds
O=S(=O)(NCc1cccnc1)c1ccc2c(c1)CCN2,test_scaffolds
CCOC(=O)Cc1nc2c(s1)Cc1ccccc1-2,test_scaffolds
Oc1cccc(-c2nc(-c3cccnc3)cs2)c1,test_scaffolds
OCc1ccccc1N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1cc2ncn(-c3ccc(CO)cc3)c2cc1C,test_scaffolds
Cc1cc2ncn(-c3ccccc3CO)c2cc1C,test_scaffolds
Cc1cc2ncn(-c3ccc(CO)cc3F)c2cc1C,test_scaffolds
CC(=O)Nc1ccc(NC(C)c2cc(C)oc2C)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(C)c2cc(C)oc2C)c1,test_scaffolds
Nc1ccccc1S(=O)(=O)NCCCn1ccnc1,test_scaffolds
Nc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(Br)cc1N,test_scaffolds
Cc1csc(=NS(=O)(=O)c2ccc(O)cc2)[nH]1,test_scaffolds
COc1ccc(Br)cc1-c1nc(N)sc1C,test_scaffolds
Cc1ccc(OCc2nccn2C)c(Br)c1,test_scaffolds
FC(F)n1ccnc1COc1cccc(Br)c1,test_scaffolds
CC(=O)c1c(F)cccc1-n1nnc2ccccc21,test_scaffolds
CC(=O)c1ccc(-n2nnc3ccccc32)c(F)c1,test_scaffolds
OCc1c(Cl)cccc1-n1nnc2ccccc21,test_scaffolds
Cn1cnnc1Sc1ccc(S(N)(=O)=O)cc1N,test_scaffolds
COc1ccccc1OCCOc1ccccc1C(C)=O,test_scaffolds
O=C1CCN(C(=O)CSc2ccc3ccccc3c2)CC1,test_scaffolds
O=C(CCCSc1ccccn1)c1ccc(F)cc1,test_scaffolds
Cc1cc(C(=O)CSc2ccccn2)c(C)n1C,test_scaffolds
Cn1ccc(C(=O)CSc2ccc(C(F)(F)F)cn2)c1,test_scaffolds
O=C1CCCCC1Sc1nnc(C2CC2)n1C1CC1,test_scaffolds
COC(=O)c1cc(CNc2ccccc2Cl)oc1C,test_scaffolds
COC(=O)c1cc(CNc2cc(C)ccc2C)oc1C,test_scaffolds
COC(=O)c1cc(CNc2ccc(Br)cc2)oc1C,test_scaffolds
COC(=O)c1cc(CNc2cccc(Br)c2)oc1C,test_scaffolds
COC(=O)c1ccc(CNc2cccc(Br)c2)o1,test_scaffolds
COC(=O)c1cc(CNc2cccc(C)c2)oc1C,test_scaffolds
COC(=O)c1cc(CNc2ccccc2C)oc1C,test_scaffolds
COC(=O)c1cc(CNc2cccc(OC)c2)oc1C,test_scaffolds
COC(=O)c1ccc(CNc2cccc(OC)c2)o1,test_scaffolds
COC(=O)c1cc(CNc2ccccc2OC)oc1C,test_scaffolds
COC(=O)c1cc(CNc2cccc(C)c2C)oc1C,test_scaffolds
COC(=O)c1cc(CNc2ccc(C)cc2C)oc1C,test_scaffolds
COC(=O)c1cc(CNc2ccc(C)c(C)c2)oc1C,test_scaffolds
COC(=O)c1cc(CNc2ccc(F)cc2)oc1C,test_scaffolds
COC(=O)c1cc(CNc2ccc(C)cc2)oc1C,test_scaffolds
COC(=O)c1ccc(CNc2cccc(Cl)c2)o1,test_scaffolds
COC(=O)c1cc(CNc2cccc(F)c2)oc1C,test_scaffolds
COC(=O)c1cc(CNc2cccc(SC)c2)oc1C,test_scaffolds
COC(=O)c1cc(CNc2ccc(Cl)cc2)oc1C,test_scaffolds
COC(=O)c1ccc(CNc2ccc(Cl)cc2)o1,test_scaffolds
COC(=O)c1ccc(CNc2cccc(C(F)(F)F)c2)o1,test_scaffolds
COC(=O)c1cc(CNc2cc(Cl)ccc2OC)oc1C,test_scaffolds
COC(=O)c1ccc(NCc2ccc(C(=O)OC)o2)cc1,test_scaffolds
COC(=O)c1cc(CNc2ccccc2F)oc1C,test_scaffolds
COC(=O)c1ccc(CNc2ccc(C(F)(F)F)cc2)o1,test_scaffolds
COC(=O)c1cc(CNc2cc(F)ccc2C)oc1C,test_scaffolds
COC(=O)c1cc(CNc2cc(C)ccc2OC)oc1C,test_scaffolds
COC(=O)c1cc(CNc2ccc(C)c(F)c2)oc1C,test_scaffolds
COC(=O)c1cc(CNc2ccc(F)cc2C)oc1C,test_scaffolds
O=S(=O)(NCc1cccc(F)c1F)c1n[nH]c2ncccc12,test_scaffolds
N#Cc1cc(NCC(=O)NCc2cccs2)c(=O)n2ccccc12,test_scaffolds
CCN(CC)C(=O)CNc1cnc2ccccn2c1=O,test_scaffolds
CCCNC(=O)CNc1cnc2ccccn2c1=O,test_scaffolds
O=C(CNc1cnc2ccccn2c1=O)NCCO,test_scaffolds
O=C(CNc1cnc2sccn2c1=O)NCC1CCCCC1,test_scaffolds
O=C(CNc1cnc2ccccn2c1=O)NCc1cccs1,test_scaffolds
COCCNC(=O)CNc1cnc2ccccn2c1=O,test_scaffolds
CC(=O)NCCNC(=O)CNc1cnc2ccccn2c1=O,test_scaffolds
CCOC(=O)CNC(=O)CNc1cnc2ccccn2c1=O,test_scaffolds
CCOC(=O)CCC(=O)Nc1cnc2ccccn2c1=O,test_scaffolds
CC(C)COC(=O)Nc1cnc2ccccn2c1=O,test_scaffolds
O=C(Nc1cnc2sccn2c1=O)c1cccnc1,test_scaffolds
c1csc(CNc2ccccc2N2CCOCC2)c1,test_scaffolds
CCOC(=O)CNC(=O)c1ccc2ncc(N)c(=O)n2c1,test_scaffolds
CCOC(=O)CNC(=O)c1ccc2ncc(NC(C)=O)c(=O)n2c1,test_scaffolds
COCCNC(=O)c1ccc2ncc(N)c(=O)n2c1,test_scaffolds
Nc1cnc2ccc(C(=O)NCCc3ccccn3)cn2c1=O,test_scaffolds
Nc1cnc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cn2c1=O,test_scaffolds
CCOC(=O)CNC(=O)c1cccn2c(=O)c(N)cnc12,test_scaffolds
CCOC(=O)CNC(=O)c1cccn2c(=O)c(NC(C)=O)cnc12,test_scaffolds
CCCNC(=O)c1cccn2c(=O)c(NC(C)=O)cnc12,test_scaffolds
CCCNC(=O)c1cccn2c(=O)c(NC(=O)CC(C)C)cnc12,test_scaffolds
CCCNC(=O)c1cccn2c(=O)c(NC(=O)NCC)cnc12,test_scaffolds
COCCNC(=O)c1cccn2c(=O)c(N)cnc12,test_scaffolds
CC(=O)NCCNC(=O)c1cccn2c(=O)c(N)cnc12,test_scaffolds
COC(=O)c1ccc2ncc(NC(=O)CC(C)C)c(=O)n2c1,test_scaffolds
CCNC(=O)Nc1cnc2ccc(C(=O)OC)cn2c1=O,test_scaffolds
COC(=O)c1ccc2ncc(NC(C)=O)c(=O)n2c1,test_scaffolds
C=CCNc1cnc2ccc(C(=O)OC)cn2c1=O,test_scaffolds
CCOC(=O)CNc1cnc2ccc(C(=O)OC)cn2c1=O,test_scaffolds
CC(C)CC(=O)Nc1cnc2ccc(N3CCCC3)nn2c1=O,test_scaffolds
O=C(Nc1cnc2ccc(N3CCCC3)nn2c1=O)c1ccco1,test_scaffolds
O=C1CCCc2oc(=O)c(NCc3ccccc3)cc21,test_scaffolds
O=C1CCCc2oc(=O)c(NCc3ccc(Cl)cc3)cc21,test_scaffolds
COC(=O)c1ccc(CNc2cc3c(oc2=O)CCCC3=O)cc1,test_scaffolds
N#Cc1ccccc1CNc1cc2c(oc1=O)CCCC2=O,test_scaffolds
O=C(c1ccco1)N1CCNC(c2nc3ccccc3[nH]2)C1,test_scaffolds
O=C(c1cccnc1)N1CCNCC1c1nc2ccccc2[nH]1,test_scaffolds
O=S(=O)(c1ccc(Cl)c2cnccc12)N1CCNCC1,test_scaffolds
CC(C)N1CCN(C(=O)c2cccnc2)C(c2nc3ccccc3[nH]2)C1,test_scaffolds
COC(=O)C1CN(Cc2ccccc2)CCN1C(C)=O,test_scaffolds
COC(=O)C1CN(Cc2ccccc2)CCN1C(=O)c1ccco1,test_scaffolds
COC(=O)C1CN(C(=O)c2ccccc2)CCN1C(=O)c1ccco1,test_scaffolds
COC(=O)C1CN(Cc2cccs2)CCN1C(=O)c1cccnc1,test_scaffolds
COC(=O)C1CN(C(=O)c2ccccc2)CCN1C(=O)C1CCCC1,test_scaffolds
COC(=O)C1CN(Cc2ccccn2)CCN1C(=O)C1CCCC1,test_scaffolds
O=C1CCN(C(=O)OCc2ccccc2)C(C(F)(F)F)C1,test_scaffolds
c1ccc(N2CCOCC2)c(NCc2ccncc2)c1,test_scaffolds
COC(=O)c1ccc(CNc2ccc(F)c(F)c2)o1,test_scaffolds
COC(=O)c1ccc(CNc2ccc(C)cc2F)o1,test_scaffolds
COC(=O)c1ccc(CNc2cc(C)ccc2F)o1,test_scaffolds
COC(=O)c1cccc(NCc2ccc(C(=O)OC)o2)c1,test_scaffolds
CN1CCN(S(=O)(=O)c2cccc3ccccc23)CC1,test_scaffolds
CC(C)(C)C(=O)CSc1nnnn1C1CCCC1,test_scaffolds
COC(=O)c1ccc(CNc2cc(Cl)ccc2F)o1,test_scaffolds
Cc1nc(CNc2cccc(-n3cnnn3)c2)cs1,test_scaffolds
O=C1CCCN1c1ccc(NCc2ccncc2)cc1,test_scaffolds
COc1cc(C)ccc1C(=O)CSc1ncn[nH]1,test_scaffolds
O=C(COc1ccccc1C(F)(F)F)c1ccco1,test_scaffolds
Cn1cccc1C(=O)COc1ccc(S(C)(=O)=O)cc1,test_scaffolds
O=C(Nc1cccc2cnccc12)c1cc(Cl)ccn1,test_scaffolds
Cn1cnnc1Sc1ccc(S(C)(=O)=O)cc1N,test_scaffolds
Cn1cnnc1Sc1ccc(N)c2cnccc12,test_scaffolds
CNS(=O)(=O)c1ccc(Sc2cccs2)c(N)c1,test_scaffolds
Cn1ccnc1Sc1ccc(N)c2ncccc12,test_scaffolds
Nc1cc2c(cc1Sc1cccs1)CCC(=O)N2,test_scaffolds
Cc1nc2cc(N3CCNC(=O)C3)c(N)cc2s1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2c(C)cccc2N)[nH]1,test_scaffolds
CCOC(=O)CC1C(=O)NCCN1Cc1cccc(C)n1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(NCC2CCC2)cc1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2ccccc2F)[nH]1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2ccccc2F)s1,test_scaffolds
COc1cncc(-c2nnc(N3CCOCC3)o2)n1,test_scaffolds
COC(=O)C1CCCN1S(=O)(=O)c1ccccc1F,test_scaffolds
O=C(CSc1nc2ccccc2s1)NC1CCC(O)CC1,test_scaffolds
O=C(CCSc1ccc(Cl)cc1)NC1CCC(O)CC1,test_scaffolds
O=C(CCSc1ccc(F)cc1)NC1CCC(O)CC1,test_scaffolds
O=C(Cc1ccc2ccccc2c1)NC1CCC(O)CC1,test_scaffolds
Cc1ccc(SCCC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
O=C(NC1CCC(O)CC1)C1CC(=O)N(C2CCCC2)C1,test_scaffolds
CCC(CO)NC(=O)c1cc(C)nc2ccccc12,test_scaffolds
O=C(COc1ccccc1O)N1CCCC(O)C1,test_scaffolds
COc1ccc(OCC(=O)N2CCCC(O)C2)cc1,test_scaffolds
COc1ccccc1OCC(=O)N1CCCC(O)C1,test_scaffolds
O=C(COc1ccccc1F)N1CCCC(O)C1,test_scaffolds
Cc1cc(OCC(=O)N2CCCC(O)C2)ccc1Cl,test_scaffolds
N#Cc1ccccc1OCC(=O)N1CCCC(O)C1,test_scaffolds
CCOc1ccc(OCC(=O)N2CCCC(O)C2)cc1,test_scaffolds
Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCC(O)C1,test_scaffolds
Cc1cccc(OC(C)C(=O)N2CCCC(O)C2)c1,test_scaffolds
O=C(COc1ccc(Br)cc1F)N1CCCC(O)C1,test_scaffolds
O=C(NCCC(=O)N1CCCC(O)C1)c1ccco1,test_scaffolds
COc1cc(C)ccc1OCC(=O)N1CCCC(O)C1,test_scaffolds
CC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCCC(O)C1,test_scaffolds
Cn1nc(C(=O)N2CCN(CCO)CC2)ccc1=O,test_scaffolds
Cc1nc(CC(=O)N2CCN(CCO)CC2)cs1,test_scaffolds
CC(Oc1cccc(Cl)c1)C(=O)N1CCCC(O)C1,test_scaffolds
O=C(c1cc2c(s1)CCCCC2)N1CCN(CCO)CC1,test_scaffolds
CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC(O)CC1,test_scaffolds
CCC(C)NC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
OC(CNCc1ccc2ccccc2c1)c1ccccc1,test_scaffolds
O=C(CCSc1ccc(F)c(F)c1)NC1CCC(O)CC1,test_scaffolds
O=C(c1ccc2c(c1)OCCCO2)N1CCC(O)CC1,test_scaffolds
O=C(c1cc(Cl)c2c(c1)OCO2)N1CCCC(O)C1,test_scaffolds
CCCn1nc(C(=O)N2CCC(O)CC2)ccc1=O,test_scaffolds
O=C(c1cc(Cl)c2c(c1)OCO2)N1CCC(O)CC1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCC(O)CC1,test_scaffolds
COc1ccc(OC(C)C(=O)N2CCCC(O)C2)cc1,test_scaffolds
CN(C)C(=O)c1cc(NCc2cccnc2)ccn1,test_scaffolds
CN(Cc1cccs1)C(=O)c1cc(Cl)ccn1,test_scaffolds
CC(=O)c1c(F)cccc1N(C)Cc1ccc(C)o1,test_scaffolds
CC(=O)c1ccc(N(C)Cc2ccc(C)o2)c(F)c1,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)NC(C)c1cccnc1,test_scaffolds
CNC(=O)c1cc(NC(C)c2ccncc2)ccn1,test_scaffolds
CC(NC(=O)c1ccc2[nH]cnc2c1)c1cccs1,test_scaffolds
N#Cc1c(-c2ccccc2)cc(C(F)(F)F)nc1N,test_scaffolds
O=C(CNc1ccc2ccccc2c1)N1CCCCC1,test_scaffolds
CC(NC(=O)c1cc(Cl)ccn1)c1cccs1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)CC12CC3CC(CC(C3)C1)C2,test_scaffolds
COc1ccc(CCC(=O)Nc2c(C)n[nH]c2C)cc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)CCc1ccccc1Cl,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)CCc1cccc(Br)c1,test_scaffolds
COc1ccc(NC(=O)c2c[nH]c3ccccc23)cn1,test_scaffolds
O=C(CNC(=O)c1ccc2[nH]cnc2c1)NC1CC1,test_scaffolds
Fc1cccc(CCNCc2ccc3c(c2)OCCO3)c1,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)NC1CCOc2ccccc21,test_scaffolds
COc1cccc(CCC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
CC(Nc1ccnc(C(=O)N(C)C)c1)c1cccs1,test_scaffolds
CCCNC(=O)CNCc1cccc2cccnc12,test_scaffolds
COc1ccc(OC)c(NCC2CCCCO2)c1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccccc2F)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccccc2Cl)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccc(C)cc2)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2cccc(C)c2)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccc(F)cc2)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2cccc(Cl)c2)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2cccc(F)c2)CC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2ccc(=O)n(C)n2)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(=O)n(C)n2)CC1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)Cc2c(C)noc2C)C1,test_scaffolds
COC(=O)C1CCN(C(=O)Cc2c(C)noc2C)CC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)Cc2c(C)noc2C)CC1,test_scaffolds
CCOC(=O)c1sc(NC(=O)c2ccsc2)cc1C,test_scaffolds
COC(=O)c1ccccc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
COC(=O)c1sccc1NC(=O)c1sc(C)nc1C,test_scaffolds
COC(=O)CNC(=O)c1c(C)oc2nc[nH]c(=O)c12,test_scaffolds
Cc1cc(S(=O)(=O)NCCCn2ccnc2)c(C)c(C)c1C,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1,test_scaffolds
Cc1n[nH]c2c1C(c1ccccc1OCc1ccccc1)CC(=O)N2,test_scaffolds
COC(=O)C1CCN(C(=O)c2nc(SC)ncc2Cl)CC1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2occc2C)C1,test_scaffolds
COC(=O)C(NC(=O)c1cc2c(C)nn(C)c2s1)C(C)C,test_scaffolds
COC(=O)CNC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
COC(=O)C(CO)NC(=O)C1Cc2ccccc2S1,test_scaffolds
CCOC(=O)C1CCCN(S(=O)(=O)N2CCCCCC2)C1,test_scaffolds
COC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,test_scaffolds
COC(=O)C1CCN(S(=O)(=O)N2CC(C)OC(C)C2)CC1,test_scaffolds
COC(=O)C1CCCN1S(=O)(=O)c1cc(Cl)ccc1Cl,test_scaffolds
COC(=O)C1CCCN1C(=O)CCc1c(C)nn(C)c1C,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1cc(Br)c[nH]1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2cc(Br)c[nH]2)cc1,test_scaffolds
CN(Cc1cccc(F)c1)C(=O)c1cc(Br)c[nH]1,test_scaffolds
O=C(c1cc(Br)c[nH]1)N1CCCC2CCCCC21,test_scaffolds
CN(Cc1ccccc1)C(=O)c1cc(Br)cn1C,test_scaffolds
Cn1cc(Br)cc1C(=O)N1CCOCC1,test_scaffolds
CC(NC(=O)c1cc(Br)cn1C)c1ccccc1,test_scaffolds
Cn1cc(Br)cc1C(=O)N1CCNC(=O)C1,test_scaffolds
CC1CN(C(=O)c2cc(Br)c[nH]2)CC(C)O1,test_scaffolds
CC1CN(C(=O)c2cc(Br)cn2C)CC(C)O1,test_scaffolds
CC1CN(C(=O)c2cc(Br)c[nH]2)CCO1,test_scaffolds
CC1CN(C(=O)c2cc(Br)cn2C)CCO1,test_scaffolds
COc1cc(OC)cc(OCC(=O)c2ccco2)c1,test_scaffolds
O=C(NCCC(=O)N1CCN(CCO)CC1)c1ccsc1,test_scaffolds
O=C(COc1ccc(F)cc1)N1CCCC(O)C1,test_scaffolds
O=C(Cc1noc2ccccc12)N1CCC(O)CC1,test_scaffolds
O=C(Cc1cn2ccccc2n1)N1CCN(CCO)CC1,test_scaffolds
Cc1n[nH]cc1CNC(=O)c1ccc2c(c1)NC(=O)C1CCCCN21,test_scaffolds
Cc1nn(C)c2c(=O)n(CC(=O)NC(C)C)ccc12,test_scaffolds
CN(C1CCCCC1)S(=O)(=O)NC1CCC(O)CC1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)NCCO,test_scaffolds
O=C(COc1ccc(F)cc1F)N1CCCC(O)C1,test_scaffolds
CC(Oc1ccccc1F)C(=O)N1CCCC(O)C1,test_scaffolds
CC(Oc1ccccc1Cl)C(=O)N1CCCC(O)C1,test_scaffolds
CSc1ncc(Cl)c(C(=O)N2CCC(O)CC2)n1,test_scaffolds
O=C(NCCCO)c1csc(-c2ccco2)n1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)NCCCO,test_scaffolds
O=C(NCCCO)c1sccc1-n1cccc1,test_scaffolds
Cc1nn(C)c2sc(C(=O)NCCCO)cc12,test_scaffolds
c1ccc(OCc2nc3c4ccccc4ncn3n2)cc1,test_scaffolds
Cc1ccc(OCc2nc3c4ccccc4ncn3n2)cc1,test_scaffolds
CCC(CO)NC(=O)Cc1csc(-c2ccco2)n1,test_scaffolds
CCC(CO)NC(=O)c1occc1-c1ccccc1,test_scaffolds
CCC(CO)NC(=O)C1Cc2ccccc2S1,test_scaffolds
CCC(CO)NC(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
CC(O)CNC(=O)c1csc(-c2ccco2)n1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)NCC(C)O,test_scaffolds
CC(O)CNC(=O)c1sccc1-n1cccc1,test_scaffolds
Cc1nn(C)c2sc(C(=O)NCC(C)O)cc12,test_scaffolds
CC(O)CNC(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
CC(CO)NC(=O)c1csc(-c2ccco2)n1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)NC(C)CO,test_scaffolds
Cc1oc2nc[nH]c(=O)c2c1C(=O)NC(C)CO,test_scaffolds
CC(CO)NC(=O)c1sccc1-n1cccc1,test_scaffolds
Cc1nn(C)c2sc(C(=O)NC(C)CO)cc12,test_scaffolds
CC(CO)NC(=O)CSc1nc2ccccc2o1,test_scaffolds
O=C(COc1ccc(Cl)c(Cl)c1)N1CCCC(O)C1,test_scaffolds
CC(Oc1ccccc1C#N)C(=O)N1CCCC(O)C1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N1CCCC(O)C1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N1CCC(O)CC1,test_scaffolds
COc1ccc(CCNc2nc(C)cc(C)n2)cc1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1ccccc1F,test_scaffolds
COc1ccc(CNc2nc(C)cc(C)n2)cc1OC,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NCc1cccc(F)c1,test_scaffolds
Cn1ccc(C(=O)N2CCCCC2CO)cc1=O,test_scaffolds
CSc1ncc(Cl)c(C(=O)N2CCCCC2CO)n1,test_scaffolds
O=C(COc1ccc(F)cc1)N1CCCCC1CO,test_scaffolds
Cc1cc2nc(C)c(=O)n(CC(=O)NC3CCCCC3)c2cc1C,test_scaffolds
O=C(COc1ccccc1F)N1CCCCC1CO,test_scaffolds
Cc1cccc(OCC(=O)N2CCCCC2CO)c1,test_scaffolds
O=C(COc1ccccc1Cl)N1CCCCC1CO,test_scaffolds
CC(Oc1ccccc1)C(=O)N1CCCCC1CO,test_scaffolds
O=C(COc1ccc(F)cc1)N1CCCC(CO)C1,test_scaffolds
Cc1cc(C(=O)NCC(C)C)c2cc(F)ccc2n1,test_scaffolds
CCC(C)NC(=O)c1cc(C)nc2ccc(F)cc12,test_scaffolds
COC(=O)C(NC(=O)c1cccc2ncccc12)C(C)C,test_scaffolds
COC(=O)CNC(=O)Cc1csc(-c2ccco2)n1,test_scaffolds
COC(=O)C(NC(=O)c1csc(-c2ccco2)n1)C(C)C,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2ccn(C)c(=O)c2)CC1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2ccn(C)c(=O)c2)C1,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccn(C)c(=O)c2)CC1,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)c1cc(Br)c[nH]1,test_scaffolds
CC1CN(C(=O)c2cc(Br)c[nH]2)C(C)CO1,test_scaffolds
Cc1cc(C(=O)NCCc2nc3ccccc3[nH]2)no1,test_scaffolds
CC(=O)N1CCN(CC(=O)c2cc(C)[nH]c2C)CC1,test_scaffolds
CCn1ccc(C(=O)N2CCCC2c2c(C)noc2C)n1,test_scaffolds
O=C(NCc1ccccc1)C1Oc2ccccc2NC1=O,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C(=O)NCc1ccccc1)O2,test_scaffolds
O=C(CSc1ccccn1)c1ccc2c(c1)CCC2,test_scaffolds
Fc1ccccc1CNc1ccccc1-n1cncn1,test_scaffolds
Cc1n[nH]c(=O)c(C(=O)NC2CCC(O)CC2)c1C,test_scaffolds
N#Cc1cccc(NC(=O)NCC(O)c2ccccc2)c1,test_scaffolds
CC(Nc1ncccc1C(F)(F)F)c1ccncc1,test_scaffolds
O=C(CCNS(=O)(=O)c1cccs1)Nc1cn[nH]c1,test_scaffolds
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cn[nH]c1,test_scaffolds
O=C(Nc1cn[nH]c1)c1cc(=O)c2ccccc2o1,test_scaffolds
Cc1nc(-c2c[nH]c(C(=O)Nc3cn[nH]c3)c2)cs1,test_scaffolds
O=C(CCc1cccc(Br)c1)Nc1cn[nH]c1,test_scaffolds
O=C(CCc1ccc(Cl)cc1Cl)Nc1cn[nH]c1,test_scaffolds
O=C(CCc1ccc(F)c(F)c1)Nc1cn[nH]c1,test_scaffolds
O=C(Nc1ccc(Cl)c(Cl)c1)N(CCO)C1CC1,test_scaffolds
O=C(Nc1cccc(Cl)c1)N(CCO)C1CC1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)N(CCO)C1CC1,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
CCC1CCCN(C(=O)COc2ccccc2C#N)C1,test_scaffolds
CCC(C)NC(=O)c1cc(C)nc2ccc(C)cc12,test_scaffolds
CCC(C)NC(=O)c1cc(C)nc2c(C)cccc12,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2cccc(C#N)c2)CC1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2ccc(C#N)cc2)CC1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3ccccc3)c2[nH]1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2ccccc2F)o1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2cccc(F)c2)o1,test_scaffolds
O=C(Nc1ccccc1Cl)NC1CCC(O)CC1,test_scaffolds
O=C(Nc1ccccc1Cl)N(CCO)C1CC1,test_scaffolds
O=C(NCC(O)c1ccccc1)Nc1ccccc1Cl,test_scaffolds
O=C(Nc1cc(Cl)ccc1Cl)N(CCO)C1CC1,test_scaffolds
O=C(Nc1cn[nH]c1)C1(c2cccc(Cl)c2)CCC1,test_scaffolds
O=C(Nc1cn[nH]c1)c1ccc(Cn2cccn2)o1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2ccc(CC)o2)C1,test_scaffolds
COC(=O)c1sccc1NC(=O)CCn1ccccc1=O,test_scaffolds
COC(=O)C1CCCN1C(=O)CCn1ccccc1=O,test_scaffolds
N#Cc1cccc(NC(=O)CN2CCCS2(=O)=O)c1,test_scaffolds
CCCC(C)(NC(=O)c1cc2c(s1)CCC2)C(=O)OC,test_scaffolds
COC(=O)CNC(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
CC1COCCN1C(=O)c1cc(Br)c[nH]1,test_scaffolds
CC1CN(C(=O)c2cc(Br)cn2C)C(C)CO1,test_scaffolds
CC1COCCN1C(=O)c1cc(Br)cn1C,test_scaffolds
Cn1cc(Br)cc1C(=O)N1CCOC(C)(C)C1,test_scaffolds
Cn1cc(Br)cc1C(=O)NCc1cccc(F)c1,test_scaffolds
Cc1noc(C)c1CNC(C)Cc1cccs1,test_scaffolds
CC(Cc1ccco1)NCc1cc2ccccc2o1,test_scaffolds
COC(=O)c1ccc2nccc(Br)c2c1,test_scaffolds
COc1cc2nccc(Br)c2cc1OC,test_scaffolds
CN1CCN(S(=O)(=O)CC23CCC(CC2=O)C3(C)C)CC1,test_scaffolds
CCn1nc(C)c(CN(CC2CC2)C(=O)c2ccccc2F)c1C,test_scaffolds
CS(=O)(=O)N1CCN(CC(=O)Nc2ccccc2C(N)=O)CC1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2ccc(F)c(Cl)c2)CC1,test_scaffolds
O=C(CN1CCN(C(=O)Cc2ccc3c(c2)CCC3)CC1)NC1CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)no1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(SC(F)F)cc2)CC1,test_scaffolds
CCC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1,test_scaffolds
Nc1nc(SC(C(=O)Nc2nccs2)c2ccccc2)n[nH]1,test_scaffolds
CCOC(=O)c1cn2c(n1)CN(C(=O)OC(C)(C)C)CC2,test_scaffolds
CCOC(=O)c1cc2c(Br)ccnc2[nH]1,test_scaffolds
CC(C)(C)CC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCC(C)(C)C(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
COc1cc(OC)c(C2OCCO2)cc1Br,test_scaffolds
Cn1cccc1CN(C(=O)COc1ccccc1)C1CC1,test_scaffolds
Cn1cccc1CN(C(=O)COc1ccc(Cl)cc1)C1CC1,test_scaffolds
Cn1cccc1CN(C(=O)c1ccc2ccccc2c1)C1CC1,test_scaffolds
CCOc1ccc(-c2cc(C)nc(N)c2C#N)cc1,test_scaffolds
CCOc1ccccc1-c1cc(C)nc(N)c1C#N,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
Cc1cc(-c2ccc(N(C)C)cc2)c(C#N)c(N)n1,test_scaffolds
COc1cc(-c2cc(C)nc(N)c2C#N)cc(OC)c1OC,test_scaffolds
COc1ccc(OC)c(-c2cc(C)nc(N)c2C#N)c1,test_scaffolds
COc1cc(-c2c(C)c(C)nc(N)c2C#N)cc(OC)c1OC,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,test_scaffolds
O=S(=O)(c1cccs1)N1CCN(Cc2ccsc2)CC1,test_scaffolds
Cc1cccc(OCCCN2Cc3ccccc3CC2C(N)=O)c1,test_scaffolds
CCOC(=O)c1cnc2c(cnn2-c2cccc(C)c2)c1Cl,test_scaffolds
CC(C)(C)OC(=O)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
Nc1ncc(Br)cc1Sc1ccccc1,test_scaffolds
CC(C)c1ccc2nc(SCC(N)=O)c(C#N)cc2c1,test_scaffolds
CCc1nc(SCC(=O)NCc2cccs2)c2ccccc2n1,test_scaffolds
Cc1ccc2cc(C#N)c(N3CCC(O)CC3)nc2c1,test_scaffolds
Cc1cc(C)c2nc(N3CCC(O)CC3)c(C#N)cc2c1,test_scaffolds
Cc1ccc2cc(C#N)c(N3CCC(O)CC3)nc2c1C,test_scaffolds
CC(=O)NCCNc1nc2c(C)cccc2cc1C#N,test_scaffolds
CC(=O)NCCNc1nc2ccc(C)cc2cc1C#N,test_scaffolds
Cc1ccc2nc(NCCNC(=O)N(C)C)c(C#N)cc2c1,test_scaffolds
Cc1ccc2nc(NCCNC(=O)c3cnccn3)c(C#N)cc2c1,test_scaffolds
COc1ccc2c(c1)C(=O)NC2CC(=O)NCc1ccco1,test_scaffolds
CCCc1nc(NC2CC2)c2nnn(Cc3ccccc3)c2n1,test_scaffolds
Cc1ccnc(N2CCC(C(=O)Nc3ccc(F)cc3F)CC2)n1,test_scaffolds
Cc1ccnc(N2CCC(C(=O)Nc3ccccc3)CC2)n1,test_scaffolds
Cc1ccnc(N2CCC(C(=O)Nc3cccc(F)c3)CC2)n1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)C1CCN(c2ncccn2)CC1,test_scaffolds
Cc1ccc(NC(=O)C2CCN(c3ncccn3)CC2)cc1,test_scaffolds
Cc1ccccc1NC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
Cc1cccc(NC(=O)C2CCN(c3ncccn3)CC2)c1,test_scaffolds
COc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccccn1,test_scaffolds
CCc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccccn1,test_scaffolds
CCc1ccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)cc1,test_scaffolds
Cc1ccccc1-n1c(SCC(N)=O)nnc1-c1ccccn1,test_scaffolds
NC(=O)CSc1nnc(-c2ccccn2)n1-c1ccccc1Cl,test_scaffolds
Cc1ccc(C)c2nc(N3CCC(O)CC3)c(C#N)cc12,test_scaffolds
CCc1cc2cc(C)ccc2nc1SCC(N)=O,test_scaffolds
Cc1ccc(NC(=O)C2CCN(c3ncccn3)CC2)cc1Cl,test_scaffolds
Cc1ccnc(N2CCC(C(=O)Nc3ccc(Cl)cc3)CC2)n1,test_scaffolds
Cc1ccnc(N2CCC(C(=O)Nc3ccc(F)cc3)CC2)n1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
COc1ccc(CN2Cc3ccccc3CC2C(N)=O)cc1,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)C(C)N1CCOC(C)C1,test_scaffolds
NC(=O)C(c1ccccc1)N1CCc2ccccc2C1,test_scaffolds
Cc1ccccc1CN1Cc2ccccc2CC1C(N)=O,test_scaffolds
CCc1nc(N)c(C#N)c(-c2ccccc2F)c1C,test_scaffolds
NC(=O)C1Cc2ccccc2CN1Cc1ccc(Br)cc1,test_scaffolds
CCc1nc(N)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)c1C,test_scaffolds
COc1ccc(OC)c(-c2c(C#N)c(N)nc3c2CCCC3)c1,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)c(OC)c1OC,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2cccc3ncccc23)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2oc(C)c(C)c2C#N)CC1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2ccccc2F)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1,test_scaffolds
CCc1ccccc1NC(=O)CN1CCN(C(=O)C(C)C)CC1,test_scaffolds
CC(C)C(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
Nc1ccc(F)cc1CN1CCc2ccccc2C1,test_scaffolds
COc1cc(C)c(CN2Cc3ccccc3CC2C(N)=O)cc1OC,test_scaffolds
c1cncc(CNc2c3c(nc4nc5ccccc5n24)CCC3)c1,test_scaffolds
Cc1cc(Nc2ccc(F)c(F)c2)n2ncnc2n1,test_scaffolds
COc1cccc(OC)c1Nc1cc(C)nc2ncnn12,test_scaffolds
CCOc1cccc(Nc2cc(C)nc3ncnn23)c1,test_scaffolds
CCC(=O)NCCNc1nc2ccc(CC)cc2cc1C#N,test_scaffolds
CCc1ccc2nc(NCCNC(=O)COC)c(C#N)cc2c1,test_scaffolds
O=C(Nc1ccccc1F)C1CCN(c2ncccn2)CC1,test_scaffolds
COc1ccc(NC(=O)c2cnccn2)cc1-n1cnnn1,test_scaffolds
O=C(CNCc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,test_scaffolds
COc1cccc(CNCC(=O)Nc2ccc3c(c2)OCO3)c1,test_scaffolds
Cc1cc(C)nc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)n1,test_scaffolds
Cc1cc(Nc2c(C)cccc2C)n2ncnc2n1,test_scaffolds
Cc1cc(C)c2cc(C#N)c(NCCNC(=O)c3cnccn3)nc2c1,test_scaffolds
CCC(=O)NCCNc1nc2ccc(C)cc2cc1C#N,test_scaffolds
C=CCNC(=O)CSc1nc2cc(OCC)ccc2cc1C#N,test_scaffolds
Cc1cc(N2CCC(C(=O)NC3CC3)CC2)n2ncnc2n1,test_scaffolds
O=C(Nc1cccc2ccccc12)C1CCN(c2cnccn2)CC1,test_scaffolds
N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCCC1)OCO3,test_scaffolds
Cc1ccc2cc(C#N)c(NCCNC(=O)c3cnccn3)nc2c1,test_scaffolds
COc1ccc2c(=O)c(C(=O)N3CCOCC3)c[nH]c2c1,test_scaffolds
CC(=O)NCCCNc1nc2c(C)cc(C)cc2cc1C#N,test_scaffolds
CCC(=O)NCCCNc1nc2c(C)cc(C)cc2cc1C#N,test_scaffolds
Cc1cccc2cc(C#N)c(NCCNC(=O)CC(C)(C)C)nc12,test_scaffolds
COCC(=O)NCCNc1nc2c(C)cccc2cc1C#N,test_scaffolds
Cc1cc2cc(C#N)c(NCCNC(=O)c3cnccn3)nc2cc1C,test_scaffolds
Cc1cc(C)n2nc(C(=O)NCc3ccc(F)cc3)cc2n1,test_scaffolds
Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccccn2)c(C)c1,test_scaffolds
Cc1cc(C)cc(-n2c(SCC(N)=O)nnc2-c2ccccn2)c1,test_scaffolds
C=CCNC(=O)CSc1nc2c(C)cccc2cc1C#N,test_scaffolds
CC(=O)NCCCNc1nc2ccc(C)cc2cc1C#N,test_scaffolds
CC1CCN(C(=O)CSc2nnc3ncccn23)CC1,test_scaffolds
CC(C)(C)NC(=O)C1C2C=CC(C2)C1c1nc2ccccc2c(=O)[nH]1,test_scaffolds
CC(C)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccco1,test_scaffolds
CC1CCCN(C(=O)CSc2nnc3ncccn23)C1,test_scaffolds
CCCNC(=O)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1,test_scaffolds
Fc1ccccc1N1CCN(c2c3c(nc4ncnn24)CCC3)CC1,test_scaffolds
CC(C)CNC(=O)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1,test_scaffolds
CCCCNC(=O)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1,test_scaffolds
C=CCNC(=O)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1,test_scaffolds
C#CCNC(=O)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1,test_scaffolds
C#CCNC(=O)C1CCCN(c2c3c(nc4ncnn24)CCC3)C1,test_scaffolds
CCNC(=O)C1CCCN(c2c3c(nc4ncnn24)CCC3)C1,test_scaffolds
CC(C)NC(=O)C1CCCN(c2c3c(nc4ncnn24)CCC3)C1,test_scaffolds
CC(C)(C)NC(=O)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1,test_scaffolds
CCC(C)NC(=O)C1CCN(c2c3c(nc4ncnn24)CCC3)CC1,test_scaffolds
COc1ccccc1Nc1cc(C(F)(F)F)nc2ncnn12,test_scaffolds
COc1ccc(Nc2cc(C(F)(F)F)nc3ncnn23)cc1OC,test_scaffolds
Cc1nc(NC2CC2)c2nnn(Cc3ccccc3Cl)c2n1,test_scaffolds
O=C(CN(C(=O)c1ccno1)c1ccccc1)NCc1cccs1,test_scaffolds
FC(F)(F)c1nc(NC2CC2)c2nnn(Cc3ccccc3)c2n1,test_scaffolds
Cn1c2ccccc2c2nnc(SCc3ccccn3)nc21,test_scaffolds
Cc1cc2nnc(SCC(=O)N(C)C3CCCCC3)n2c(N)n1,test_scaffolds
COc1ccc(-c2cc3nc(C)cc(N4CCCC4)n3n2)cc1,test_scaffolds
C#CCNc1c(Cc2ccccc2)c(C)nc2ncnn12,test_scaffolds
C=CCNc1c(Cc2ccccc2)c(C)nc2ncnn12,test_scaffolds
Cc1nc2ncnn2c(NCc2ccco2)c1Cc1ccccc1,test_scaffolds
NC(=O)CSc1ccc(-c2ccc3c(c2)OCCO3)nn1,test_scaffolds
CC(C)NC(=O)CSc1ccc(-c2ccc3c(c2)OCCO3)nn1,test_scaffolds
CC(Sc1ccc(-c2ccc3c(c2)OCCO3)nn1)C(N)=O,test_scaffolds
CCC(=O)NCCCNc1nc2cc(C)ccc2cc1C#N,test_scaffolds
CC(C)NC(=O)Cn1nc(SCc2ccccn2)nc1N,test_scaffolds
O=C(OC(C(=O)NC1CCCCC1)c1cccnc1)c1cccs1,test_scaffolds
CCCc1cc(Nc2ccc(NC(C)=O)cc2)n2ncnc2n1,test_scaffolds
O=C(C1CCC1)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,test_scaffolds
CCNC(=O)N1CCCC1c1nc(-c2ccc(OC)cc2)no1,test_scaffolds
CS(=O)(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,test_scaffolds
Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1,test_scaffolds
N#Cc1c(NCCCO)nc2c(c1C#N)CCCC2,test_scaffolds
CC(C)Nc1nc(N)c(C(=O)c2ccc(Cl)cc2)s1,test_scaffolds
CC(C)Nc1nc(N)c(C(=O)c2ccccc2)s1,test_scaffolds
CCN(CCO)c1nc2c(c(C#N)c1C#N)CCCC2,test_scaffolds
CCOC(=O)c1sc2nc(C)c(CC)c(C#N)c2c1N,test_scaffolds
CCCSc1nc2c(c(C#N)c1C#N)CCCC2,test_scaffolds
COC(=O)c1cccnc1Sc1ccccc1N,test_scaffolds
CC(C)Nc1nc(N)c(C(=O)c2ccc(F)cc2)s1,test_scaffolds
COc1ccc(C(=O)c2sc(NC(C)C)nc2N)cc1,test_scaffolds
CCNc1nc2c(s1)C(c1ccc(OC(C)C)cc1)CC(=O)N2,test_scaffolds
CCNc1nc2c(s1)C(c1ccc(C(=O)OC)cc1)CC(=O)N2,test_scaffolds
C#CCOc1cccc(C2CC(=O)Nc3nc(NCC)sc32)c1,test_scaffolds
Fc1ccc2ncn3c(-c4cnccn4)nnc3c2c1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1Cc1ccccc1Br,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
COc1ccc(CN2Cc3ccccc3CC2C(N)=O)cc1F,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1F,test_scaffolds
CS(=O)(=O)c1ccc(NCC2CCC2)c(N)c1,test_scaffolds
CS(=O)(=O)c1ccc(Sc2cccs2)c(N)c1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1Cc1ccccc1C(F)(F)F,test_scaffolds
NC(=O)C1Cc2ccccc2CN1Cc1cccc(C(F)(F)F)c1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccc(C)c(C)c2)CC1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2ccc(Cl)cc2Cl)CC1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(c3ncccn3)CC2)c1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(c3ccccc3)CC2)c1C,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(F)c(F)c2)CC1,test_scaffolds
CNS(=O)(=O)c1ccc(NCc2ccco2)c(N)c1,test_scaffolds
CNS(=O)(=O)c1ccc(OCC2CC2)c(N)c1,test_scaffolds
CCCS(=O)(=O)c1ccc(N)c2ncccc12,test_scaffolds
CN(C)C(=O)CN(C)c1ccc(N)c2ncccc12,test_scaffolds
Nc1cc2c(cc1OCc1ccco1)CCC(=O)N2,test_scaffolds
CCCS(=O)(=O)c1ccc(N)c2cccnc12,test_scaffolds
Cc1nc2cc(Sc3ncn[nH]3)c(N)cc2s1,test_scaffolds
CN(c1ccc2cc(N)ccc2n1)C1CCCCC1,test_scaffolds
CCCS(=O)(=O)c1ccc2cc(N)ccc2n1,test_scaffolds
COC1CCN(c2ccc3cc(N)ccc3n2)CC1,test_scaffolds
Nc1ccc2nc(OCC3CCCCO3)ccc2c1,test_scaffolds
CCCCOCCOc1ccc2cc(N)ccc2n1,test_scaffolds
Nc1ccc2nc(OCC(F)(F)C(F)F)ccc2c1,test_scaffolds
Nc1ccc2nc(Sc3cccs3)ccc2c1,test_scaffolds
Nc1c(-n2nnc3ccccc32)ccc2scnc12,test_scaffolds
Nc1cc2c(cc1NCCc1cccs1)NC(=O)C2,test_scaffolds
Nc1cc2c(cc1SCc1ccccc1)NC(=O)C2,test_scaffolds
CCS(=O)(=O)c1ccc(NCC2CCC2)cc1,test_scaffolds
CCS(=O)(=O)c1ccccc1NCC1CCC1,test_scaffolds
CNS(=O)(=O)c1ccc(NCC2CCC2)cc1,test_scaffolds
CCCNS(=O)(=O)c1ccc(NCC2CCC2)cc1,test_scaffolds
NS(=O)(=O)c1ccccc1NCc1ccco1,test_scaffolds
CNS(=O)(=O)c1ccccc1NCC1CCC1,test_scaffolds
CCNS(=O)(=O)c1ccccc1NCc1ccco1,test_scaffolds
CC(C)NS(=O)(=O)c1ccccc1NCC1CCC1,test_scaffolds
O=S(=O)(c1ccc(NCc2ccco2)cc1)C(F)F,test_scaffolds
O=S(=O)(c1ccccc1NCc1ccco1)C(F)F,test_scaffolds
Nc1cc2c(cc1SCc1ccco1)NC(=O)CC2,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)c(Cl)c2)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(C)c(Cl)c2)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2cccc(Cl)c2C)CC1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2cc(Cl)ccc2Cl)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2F)CC1,test_scaffolds
O=S(=O)(c1cccs1)N1CCN(CC2CCCO2)CC1,test_scaffolds
Nc1ccccc1CN(C(=O)c1ccoc1)C1CC1,test_scaffolds
Nc1cccc(N2CCN(C(=O)C3CCCO3)CC2)c1,test_scaffolds
Nc1cccc(N2CCN(C(=O)c3ccncc3)CC2)c1,test_scaffolds
Nc1ccccc1N1CCN(C2CCOC2=O)CC1,test_scaffolds
Cc1cc(C(=O)c2c(C)[nH]c3ccccc23)c(C)o1,test_scaffolds
Cc1ccc(C(=O)c2ccc3c(c2)CC(=O)N3C)s1,test_scaffolds
CN1C(=O)Cc2cc(C(=O)c3cccs3)ccc21,test_scaffolds
O=C(c1ccoc1)c1c[nH]c2ccc(Br)cc12,test_scaffolds
Cc1ccoc1C(=O)c1cc2c(cc1Cl)OCCO2,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cnc3sc(C)c(C)n3c2=O)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)c1cnc2sc(C)c(C)n2c1=O,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)c1cnc2sc(C)c(C)n2c1=O,test_scaffolds
CCOc1ccccc1NC(=O)c1cnc2sc(C)c(C)n2c1=O,test_scaffolds
CCOc1ccc(NC(=O)c2cnc3sc(C)c(C)n3c2=O)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cnc3sc(C)c(C)n3c2=O)c1,test_scaffolds
COCCNC(=O)C1CCN(c2nc(-c3ccccc3C)no2)CC1,test_scaffolds
CN(C)C(=O)c1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)CO2,test_scaffolds
O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)CO2)N1CCCC1,test_scaffolds
COc1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc(OC)c1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
O=C1COc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2N1,test_scaffolds
CN1C(=O)COc2ccc(C(=O)Nc3ccc(Cl)cc3)cc21,test_scaffolds
COc1cc(NC(=O)c2ccc3c(c2)N(C)C(=O)CO3)cc(OC)c1,test_scaffolds
CCc1ccc(NC(=O)c2ccc3c(c2)N(C)C(=O)CO3)cc1,test_scaffolds
CN1C(=O)COc2ccc(C(=O)NCc3ccco3)cc21,test_scaffolds
CCOc1ccc(NC(=O)c2ccc3c(c2)N(C)C(=O)CO3)cc1,test_scaffolds
CN1C(=O)COc2ccc(C(=O)NCCCc3ccccc3)cc21,test_scaffolds
Cc1ccc(NC(=O)c2ccc3c(c2)N(C)C(=O)CO3)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)c2ccc3c(c2)N(C)C(=O)CO3)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2ccc3c(c2)N(C)C(=O)CO3)c1,test_scaffolds
CSc1cccc(NC(=O)c2ccc3c(c2)N(C)C(=O)CO3)c1,test_scaffolds
CCOc1ccccc1NC(=O)c1ccc2c(c1)N(C)C(=O)CO2,test_scaffolds
COc1ccc(NC(=O)c2ccc3c(c2)N(C)C(=O)CO3)cc1Cl,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)N(C)C(=O)CO3)cc1,test_scaffolds
Cc1cccc(NC(=O)c2ccc3c(c2)N(C)C(=O)CO3)c1,test_scaffolds
COc1ccccc1NC(=O)c1ccc2c(c1)N(C)C(=O)CO2,test_scaffolds
CCc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)N1CCOCC1,test_scaffolds
Cc1oc2ncn(CC(=O)NCCC(C)C)c(=O)c2c1C,test_scaffolds
COCCNC(=O)Cn1cnc2oc(C)c(C)c2c1=O,test_scaffolds
CCC(C(=O)NCCOC)n1cnc2oc(C)c(C)c2c1=O,test_scaffolds
CCOC(=O)Cn1cnc2oc(C)c(C)c2c1=O,test_scaffolds
CCOC(=O)c1cc(Cn2cnc3oc(C)c(C)c3c2=O)on1,test_scaffolds
CCC(C(=O)NC(C)C)n1cnc2oc(C)c(C)c2c1=O,test_scaffolds
CCC(C(=O)NCCC(C)C)n1cnc2oc(C)c(C)c2c1=O,test_scaffolds
CCCCNC(=O)Cn1cnc2oc(C)c(C)c2c1=O,test_scaffolds
CCN(CC)C(=O)Cn1cnc2oc(C)c(C)c2c1=O,test_scaffolds
COCCCNC(=O)Cn1cnc2oc(C)c(C)c2c1=O,test_scaffolds
CCC(C)NC(=O)Cn1cnc2oc(C)c(C)c2c1=O,test_scaffolds
Cc1oc2ncn(CC(=O)NC(C)C)c(=O)c2c1C,test_scaffolds
Cc1oc2ncn(CC(=O)NCCCN3CCOCC3)c(=O)c2c1C,test_scaffolds
CCOCCCNC(=O)Cn1cnc2oc(C)c(C)c2c1=O,test_scaffolds
Cc1oc2ncn(CCC(=O)N3CCCC3)c(=O)c2c1C,test_scaffolds
Cc1oc2ncn(CCC(=O)NC(C)C)c(=O)c2c1C,test_scaffolds
CCCNC(=O)CCn1cnc2oc(C)c(C)c2c1=O,test_scaffolds
CCN(CC)C(=O)CCn1cnc2oc(C)c(C)c2c1=O,test_scaffolds
Cc1oc2ncn(CCC(=O)NCCC(C)C)c(=O)c2c1C,test_scaffolds
COCCNC(=O)CCn1cnc2oc(C)c(C)c2c1=O,test_scaffolds
COCCCNC(=O)CCn1cnc2oc(C)c(C)c2c1=O,test_scaffolds
CCCCNC(=O)CCn1cnc2oc(C)c(C)c2c1=O,test_scaffolds
Cc1oc2ncn(CCC(=O)NCCc3cccs3)c(=O)c2c1C,test_scaffolds
Cc1ccsc1C(=O)c1cc2c(cc1Cl)NC(=O)C2,test_scaffolds
Cc1ccc(C(=O)c2cc3c(cc2Cl)NC(=O)C3)s1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2C)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(CC(=O)Nc2ccccc2C)CC1,test_scaffolds
O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1,test_scaffolds
O=C(NCc1ccccc1)c1cccn1-c1cccnc1,test_scaffolds
O=C(NCc1ccc(Cl)cc1)c1cccn1-c1cccnc1,test_scaffolds
COc1ccc(CNC(=O)c2cccn2-c2cccnc2)cc1,test_scaffolds
COc1ccccc1CNC(=O)c1cccn1-c1cccnc1,test_scaffolds
COc1cccc(CNC(=O)c2cccn2-c2cccnc2)c1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1cccn1-c1cccnc1,test_scaffolds
Cc1ccc(C)c(CNC(=O)c2cccn2-c2cccnc2)c1,test_scaffolds
COc1ccc(CNC(=O)c2cccn2-c2cccnc2)cc1OC,test_scaffolds
COc1ccc(CNC(=O)c2cccn2-c2cccnc2)c(OC)c1,test_scaffolds
COc1ccc(OC)c(CNC(=O)c2cccn2-c2cccnc2)c1,test_scaffolds
CCOc1ccc(CNC(=O)c2cccn2-c2cccnc2)cc1,test_scaffolds
O=C(NCCc1ccco1)c1cccn1-c1cccnc1,test_scaffolds
Cc1ccccc1CNC(=O)c1cccn1-c1cccnc1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)c2cccn2-c2cccnc2)cc1,test_scaffolds
O=C(NCc1cccc(F)c1)c1cccn1-c1cccnc1,test_scaffolds
O=C(NC1CC1)C1CCN(C(=O)c2cccn2-c2cccnc2)CC1,test_scaffolds
CCOC(=O)c1cc2ccsc2n1CC(=O)Nc1cccc(F)c1,test_scaffolds
CCOC(=O)c1cc2ccsc2n1CC(=O)Nc1ccccc1F,test_scaffolds
CCOC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(F)cc1,test_scaffolds
COC(=O)c1cc2ccsc2n1CC(=O)NCCC(C)C,test_scaffolds
COC(=O)c1cc2ccsc2n1CC(=O)Nc1ccccc1OC,test_scaffolds
COCCNC(=O)Cn1c(C(=O)OC)cc2ccsc21,test_scaffolds
COC(=O)c1cc2ccsc2n1CC(=O)Nc1ccccc1Cl,test_scaffolds
COC(=O)c1cc2ccsc2n1CC(=O)Nc1c(C)cccc1C,test_scaffolds
COC(=O)c1cc2ccsc2n1CC(=O)Nc1cccc(OC)c1,test_scaffolds
COC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(F)cc1,test_scaffolds
COC(=O)c1cc2ccsc2n1CC(=O)Nc1ccccc1,test_scaffolds
COC(=O)c1cc2ccsc2n1C(C)C(=O)Nc1ccc(F)cc1,test_scaffolds
COC(=O)c1cc2ccsc2n1CC(=O)Nc1ccccc1C,test_scaffolds
Cc1ccc(-c2ccc(N3CCCC(C(=O)NC4CC4)C3)nn2)cc1,test_scaffolds
CNC(=O)CN1C(=O)CSc2ccc(C(=O)N3CCCC3)cc21,test_scaffolds
Cc1c(CNC2CCCc3ccccc32)c(=O)n(-c2ccccc2)n1C,test_scaffolds
CCN1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1,test_scaffolds
COc1cccc(CO)c1OCCCc1ccccc1,test_scaffolds
Cc1csc(NC(=O)CN2CCN(c3ccccc3F)CC2)n1,test_scaffolds
CCn1c(=O)c2c(C(=O)NC3CC3)cc(=O)n(CC)c2n(C)c1=O,test_scaffolds
CCc1nnc(-c2cn(CC(=O)N3CCOCC3)c3ccccc23)o1,test_scaffolds
COC(=O)C1CCCN1S(=O)(=O)c1ccc(N)cc1,test_scaffolds
COC(=O)C1CCCN1S(=O)(=O)c1ccc(O)cc1,test_scaffolds
COc1cccc(N2CCN(CC(=O)Nc3nccs3)CC2)c1,test_scaffolds
Cc1nn(C)c(C)c1CCN(C)C(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
CCn1nc(C)c(CCN(C)C(=O)Nc2ccc3c(c2)OCO3)c1C,test_scaffolds
CCc1ccc(N2CCC(C(=O)NCc3ccccn3)C2=O)cc1,test_scaffolds
CCc1ccc(N2CCC(C(=O)NCc3ccco3)C2=O)cc1,test_scaffolds
O=C(C1CCN(c2ccc(Cl)cc2)C1=O)N1CCOCC1,test_scaffolds
O=C(NCc1ccccn1)C1CCN(c2ccc(Cl)cc2)C1=O,test_scaffolds
O=C(NCc1cccnc1)c1cnc2sc3c(n2c1=O)CCC3,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(F)c(Cl)c2)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4[nH]3)C2)cc1,test_scaffolds
COc1ccc(CN2CCC(c3nc4ncccc4[nH]3)C2)cc1,test_scaffolds
c1ccc(CN2CCC(c3nc4ncccc4[nH]3)C2)cc1,test_scaffolds
Clc1cccc(CN2CCC(c3nc4ncccc4[nH]3)C2)c1,test_scaffolds
Fc1ccccc1CN1CCC(c2nc3ncccc3[nH]2)C1,test_scaffolds
Cc1ccccc1CN1CCC(c2nc3ncccc3[nH]2)C1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2cccc(Cl)c2)CC1,test_scaffolds
c1cncc(CN2CCC(c3nc4ccccc4[nH]3)C2)c1,test_scaffolds
FC(F)(F)c1ccc2nc(C3CCN(Cc4cccnc4)C3)[nH]c2c1,test_scaffolds
O=C(c1csc(S(=O)(=O)N2CCOCC2)c1)N1CCCC1,test_scaffolds
Cc1nc(-c2cccc(S(=O)(=O)N(C)C)c2)cs1,test_scaffolds
CC(NC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21)c1ccccc1,test_scaffolds
Cc1cccc(CNC(=O)Cn2c(=O)c(=O)n(C)c3ncccc32)c1,test_scaffolds
Cn1c(=O)c(=O)n(CC(=O)NCc2ccc(F)cc2)c2cccnc21,test_scaffolds
Cn1c(=O)c(=O)n(CC(=O)NCc2cccs2)c2cccnc21,test_scaffolds
Cn1c(=O)c(=O)n(CC(=O)NCc2ccccc2F)c2cccnc21,test_scaffolds
Cc1ccccc1CNC(=O)Cn1c(=O)c(=O)n(C)c2ncccc21,test_scaffolds
Cn1c(=O)c(=O)n(CC(=O)NCc2cccc(F)c2)c2cccnc21,test_scaffolds
CCn1c(=O)c(=O)n(CC(=O)NCc2ccccc2)c2cccnc21,test_scaffolds
CCn1c(=O)c(=O)n(CC(=O)NC2CCCC2)c2cccnc21,test_scaffolds
CCn1c(=O)c(=O)n(CC(=O)NCc2cccs2)c2cccnc21,test_scaffolds
Cn1cnc2cc(-c3noc(C4CCCCC4)n3)ccc21,test_scaffolds
Nc1cc2c(cc1SCc1ccco1)NC(=O)CO2,test_scaffolds
Cc1ccnc(N2CCC(C(=O)N3CCC(C)CC3)CC2)n1,test_scaffolds
COc1cc2c(c(O)c1C(O)CO)C(=O)CCC2O,test_scaffolds
CC(=O)Nc1ccc(Oc2nc3ccccc3n3c(C)nnc23)cc1,test_scaffolds
CCc1nnc2c(Oc3ccc(NC(C)=O)cc3)nc3ccccc3n12,test_scaffolds
Cc1nnc(-c2ccc3ccn(CC(=O)Nc4nccs4)c3c2)o1,test_scaffolds
Cn1c(=O)oc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc21,test_scaffolds
CCOC(=O)c1noc2ncn(CC(=O)OC)c(=O)c12,test_scaffolds
CC(C)c1ccc(Cn2c(=O)c3sccc3n3c(=O)[nH]nc23)cc1,test_scaffolds
CCc1ccc(Cn2c(=O)c3sccc3n3c(=O)[nH]nc23)cc1,test_scaffolds
CCOc1ccccc1Cn1c(=O)c2sccc2n2c(=O)[nH]nc12,test_scaffolds
O=C(Cc1ccc(Cl)cc1)Nc1cc(-n2cnnn2)ccc1Cl,test_scaffolds
O=c1[nH]c2cc(Cl)c(S(=O)(=O)Nc3ccccc3)cc2[nH]1,test_scaffolds
COc1ccccc1-c1cc(C(=O)N2CCOCC2)[nH]n1,test_scaffolds
COc1cccc(-c2cc(C(=O)N3CCOCC3)[nH]n2)c1,test_scaffolds
Cn1c(=O)c(=O)n(CC(=O)NCc2ccccc2)c2cccnc21,test_scaffolds
Cc1cc(N2CCCCC2C)n2nc(-c3cccnc3)nc2n1,test_scaffolds
Cc1cc(N2CCC(C)CC2)n2nc(-c3cccnc3)nc2n1,test_scaffolds
Cc1noc(-c2ccccc2OCC(=O)Nc2nccs2)n1,test_scaffolds
Cc1csc(NC(=O)COc2ccccc2-c2nc(C)no2)n1,test_scaffolds
Cc1ccccc1-n1nc(C(=O)N2CCCC2)nc1-c1ccccc1,test_scaffolds
O=S(=O)(Cc1ccccc1)N1CCCC1c1ccccc1F,test_scaffolds
O=S(=O)(Cc1ccccc1)N1CCCC1c1cccc(F)c1,test_scaffolds
Cc1ccc(NC(=O)N(C)Cc2cc(=O)[nH]c3ccccc23)cc1,test_scaffolds
O=C(c1c(-c2ccccc2)nc2n1CCS2(=O)=O)N1CCOCC1,test_scaffolds
CCOc1ccc(C(=O)NCc2noc(-c3cccc(C)c3)n2)cc1,test_scaffolds
O=C(NCc1noc(C2CCCC2)n1)c1ccc(F)cc1,test_scaffolds
O=C(NCc1noc(C2CCCC2)n1)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)NCc2noc(C3CCCC3)n2)cc1,test_scaffolds
Cc1ccc2c(c1)-c1onc(C(=O)NC3CC3)c1CO2,test_scaffolds
Cc1ccc2ccc3cc(C(=O)N4CCCCC4)[nH]c3c2n1,test_scaffolds
CCNC(=O)CCn1cnc2oc(C)c(C)c2c1=O,test_scaffolds
Cc1nc(Nc2ccc3c(c2)OCO3)c2c(C)noc2n1,test_scaffolds
CCC(C)Nc1ccc(-c2nc(-c3ccccc3)no2)nn1,test_scaffolds
CN(CCc1noc(C2CCCCC2)n1)C(=O)c1ccccc1F,test_scaffolds
Cc1nn(CC(=O)NC2CCCC2)c(=O)c2noc(C)c12,test_scaffolds
CCOC(=O)c1cc2ccsc2n1CC(=O)NC(C)(C)C,test_scaffolds
C=CCNC(=O)Cn1c(C(=O)OC(C)C)cc2ccsc21,test_scaffolds
CC(C)NC(=O)N1CCC(CC(=O)N2CCCC2)CC1,test_scaffolds
c1cc(N2CCOCC2)ccc1-c1noc(C2CCCC2)n1,test_scaffolds
CCOC(=O)c1[nH]c(C)c(S(=O)(=O)NC2CC2)c1C,test_scaffolds
CCOC(=O)c1c(C)c(S(=O)(=O)NC2CC2)c(C)n1C,test_scaffolds
O=c1c2ccccc2ncn1Cc1noc(C2CC2)n1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1n[nH]nc1Nc1ccc(F)cc1,test_scaffolds
O=C(NC1CCCC1)c1cnn(-c2ccc(F)cc2)c1,test_scaffolds
O=C(NC1CCCC1)c1cnn(-c2ccc(Br)cc2)c1,test_scaffolds
CCCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(C)nc12,test_scaffolds
COC(=O)c1cc(S(=O)(=O)NC2CC2)c(C)n1C,test_scaffolds
CCOC(=O)c1cc(S(=O)(=O)NC2CC2)c(C)n1C,test_scaffolds
O=C(NC1CC1)C1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1,test_scaffolds
O=C(NC1CC1)C1CCCN(c2ccnc(-c3ccccc3)n2)C1,test_scaffolds
Cc1cccc(-c2cc(N3CCN(S(C)(=O)=O)CC3)ncn2)c1,test_scaffolds
CCS(=O)(=O)N1CCN(c2cc(-c3cccc(C)c3)ncn2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1,test_scaffolds
Cc1ccc(-c2cc(N3CCN(S(C)(=O)=O)CC3)ncn2)cc1,test_scaffolds
CCS(=O)(=O)N1CCN(c2cc(-c3ccc(C)cc3)ncn2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(c2cc(-c3cccc(F)c3)ncn2)CC1,test_scaffolds
CCCCN(CC)C(=O)c1ccc2ncccc2c1,test_scaffolds
Cc1sc(-c2noc(C3CC3)n2)cc1NC(=O)c1ccsc1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(OC)c(OC)c2)c(C)n1,test_scaffolds
CCc1ncc(C(=O)Nc2cccc(Cl)c2)c(C)n1,test_scaffolds
CCc1ncc(C(=O)Nc2cccc(F)c2)c(C)n1,test_scaffolds
Cc1ncc(C(=O)Nc2ccc(F)cc2Cl)c(C)n1,test_scaffolds
Cc1nc(C(C)C)ncc1C(=O)Nc1ccc(Cl)cc1,test_scaffolds
O=C(Cn1c2ncccc2c(=O)n1-c1ccccc1)NC1CCCC1,test_scaffolds
Clc1ccc(-c2cc(-c3nc(-c4cccnc4)no3)[nH]n2)cc1,test_scaffolds
COc1cccc(NC(=O)c2cnc(N(C)C)nc2C)c1,test_scaffolds
NC(=O)CSc1nccn2nc(-c3ccccc3)cc12,test_scaffolds
CC(C)NC(=O)CSc1nccn2nc(-c3ccccc3)cc12,test_scaffolds
Cc1ccc(-c2cc3c(SCC(=O)NC(C)C)nccn3n2)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)Nc1ccc2[nH]c(=O)oc2c1,test_scaffolds
O=S(=O)(Cc1ccccc1)NCc1cccn1Cc1ccccc1,test_scaffolds
CCN(CC)C(=O)Cn1cnc2onc(C)c2c1=O,test_scaffolds
CCCN(CCC)C(=O)Cn1c(C)nc2onc(C)c2c1=O,test_scaffolds
Cc1noc2nc(C)n(CC(=O)NC(C)C)c(=O)c12,test_scaffolds
Cc1noc2nc(C)n(CC(=O)NCCCN3CCOCC3)c(=O)c12,test_scaffolds
CCOCCCNC(=O)Cn1c(C)nc2onc(C)c2c1=O,test_scaffolds
CCc1nc2onc(C)c2c(=O)n1CC(=O)NC(C)CC,test_scaffolds
CCCNC(=O)Cn1c(CC)nc2onc(C)c2c1=O,test_scaffolds
CCc1nc2onc(C)c2c(=O)n1CC(=O)NC,test_scaffolds
CCc1noc2nc(C)n(CC(=O)NC(C)CC)c(=O)c12,test_scaffolds
CCCNC(=O)Cn1c(C)nc2onc(CC)c2c1=O,test_scaffolds
CCCCNC(=O)Cn1c(C)nc2onc(CC)c2c1=O,test_scaffolds
Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC1CCCC1,test_scaffolds
O=C(c1cc(-c2ccncc2)[nH]n1)N1CCc2ccccc2C1,test_scaffolds
O=C(Nc1ccc(-c2ccno2)cc1)c1cc(-c2ccncc2)[nH]n1,test_scaffolds
O=C(NC1CC1)C1CCCN(C(=O)c2cc(-c3cccnc3)[nH]n2)C1,test_scaffolds
CCc1c(C)nc2ncnn2c1Nc1cc(OC)cc(OC)c1,test_scaffolds
O=c1c2cc3c(nc2ncn1Cc1cccnc1)CCCC3,test_scaffolds
Cc1nc2nc3c(c(NCc4ccc5c(c4)OCO5)n2n1)CCCC3,test_scaffolds
Cc1ccc(COC2CN(C(=O)C3CCC3)C2)cc1,test_scaffolds
Cc1ccc(Cc2nc(CCNC(=O)CC3CCCC3)n[nH]2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCc2n[nH]c(-c3ccccc3)n2)cc1,test_scaffolds
O=S(=O)(NCCc1n[nH]c(-c2ccccc2)n1)c1ccccc1F,test_scaffolds
CCOC(=O)c1c(C)[nH]c(CCC(=O)N2CCC(C)CC2)c1C,test_scaffolds
CCOC(=O)c1c(C)[nH]c(CCC(=O)N2CCCCC2)c1C,test_scaffolds
COC(=O)c1c(-c2cccc(Cl)c2)noc1N1CCCC1,test_scaffolds
COC(=O)c1c(-c2cccc(F)c2)noc1N1CCCC1,test_scaffolds
CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCCC2C)c1C,test_scaffolds
CCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2cc(C)on2)c1C,test_scaffolds
O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)cc2[nH]1,test_scaffolds
Cc1nn(-c2ccc3nncn3n2)c(C)c1CCC(=O)N1CCCC1,test_scaffolds
COCCn1c(CNC(=O)C2CC2)nc2cccnc21,test_scaffolds
O=C(c1csc(S(=O)(=O)NC2CCCCC2)c1)N1CCCC1,test_scaffolds
CCn1nnc2cc(-c3noc(-c4cnccn4)n3)ccc21,test_scaffolds
CCCn1nnc2cc(-c3noc(-c4cnccn4)n3)ccc21,test_scaffolds
Cc1cc(C2CCCN2C(=O)Nc2ccc3c(c2)OCO3)no1,test_scaffolds
COC(=O)c1sccc1NC(=O)N1CCCC1c1cc(C)on1,test_scaffolds
O=C(NCc1ccc(-c2nn3cnnc3s2)cc1)c1cccnc1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)NC2CCCC2)Oc2ccccc21,test_scaffolds
O=C(NCc1ccc2c(c1)OCCCO2)c1ccc2c(c1)OCCO2,test_scaffolds
CC(C)NC(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)N2CCCc3cc(C(N)=O)ccc32)cc1,test_scaffolds
Cc1cccc(C(=O)N2CCCc3cc(C(N)=O)ccc32)c1,test_scaffolds
NC(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1nnc(CNC(=O)C2CCC2)s1,test_scaffolds
O=C1COc2cc(Cl)ccc2N1Cc1nc(-c2ccccn2)no1,test_scaffolds
CCN(CC)c1c(NC(=O)c2ccc(C)cc2)cnn(C)c1=O,test_scaffolds
CCN(CC)c1c(NC(=O)c2ccccc2)cnn(C)c1=O,test_scaffolds
CCn1ncc(NC(=O)c2ccc(C)cc2)c(N(C)C)c1=O,test_scaffolds
CC(C)NC(=O)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1,test_scaffolds
Cc1ccc(-c2cc(N3CCN(C(=O)NC(C)C)CC3)ncn2)cc1,test_scaffolds
Cn1c(N2CCCC(C(=O)NC3CCCCC3)C2)cc(=O)n(C)c1=O,test_scaffolds
Cn1c(N2CCCC(C(=O)NC3CCCC3)C2)cc(=O)n(C)c1=O,test_scaffolds
CCOCC(=O)N1CCCN(c2nc3cccnc3s2)CC1,test_scaffolds
COCCCNC(=O)N1CCCN(c2nc3cccnc3s2)CC1,test_scaffolds
CC(C)NC(=O)N1CCCN(c2nc3cccnc3s2)CC1,test_scaffolds
O=C(Cn1cccc1-c1nnc(C2CC2)o1)NC1CCCCC1,test_scaffolds
Cn1c(=O)n(Cc2cccnc2)c(=O)c2cnc(-c3cccnc3)nc21,test_scaffolds
CCCCC(=O)N1CCCC(C)(C(=O)NCc2cccc(OC)c2)C1,test_scaffolds
CC1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)C2CC2)C1,test_scaffolds
COCC(=O)N1CCCC(C)(C(=O)NCc2ccc(F)cc2)C1,test_scaffolds
CC(C)C(=O)N1CCCC(C)(C(=O)NCc2ccc(F)cc2)C1,test_scaffolds
COCC(=O)N1CCCC(C)(C(=O)NCc2ccccc2)C1,test_scaffolds
CCCC(=O)N1CCCC(C)(C(=O)NCc2ccccc2)C1,test_scaffolds
COCC(=O)N1CCCC(C)(C(=O)NCc2cccc(F)c2)C1,test_scaffolds
CCC(=O)N1CCCC(C)(C(=O)NCc2cccc(F)c2)C1,test_scaffolds
Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)NC(C)C)C1,test_scaffolds
CNC(=O)N1CCCC(C)(C(=O)NCc2ccccc2C)C1,test_scaffolds
CC(C)NC(=O)N1CCCC(C)(C(=O)NCc2ccc(F)cc2)C1,test_scaffolds
CNC(=O)N1CCCC(C)(C(=O)NCc2ccc(F)cc2)C1,test_scaffolds
CNC(=O)N1CCCC(C)(C(=O)NCc2ccc(C)cc2)C1,test_scaffolds
COCCNC(=O)N1CCCC(C)(C(=O)NCc2ccc(C)cc2)C1,test_scaffolds
COCCCNC(=O)N1CCCC(C)(C(=O)NCc2ccccc2)C1,test_scaffolds
CC(C)NC(=O)N1CCCC(C)(C(=O)NCc2ccccc2)C1,test_scaffolds
CNC(=O)N1CCCC(C)(C(=O)NCc2ccccc2)C1,test_scaffolds
COCCNC(=O)N1CCCC(C)(C(=O)NCc2ccccc2)C1,test_scaffolds
O=C(Nc1nccn(-c2ccc(Cl)cc2)c1=O)c1ccccn1,test_scaffolds
O=C(Nc1nccn(-c2ccc(Cl)cc2)c1=O)c1ccncc1,test_scaffolds
COc1cccc(Oc2nc3ccccc3n3cnnc23)c1,test_scaffolds
Fc1ccc(-c2noc(-c3ccc(NC4CC4)nc3)n2)cc1,test_scaffolds
c1cc(-c2csc(C3CC3)n2)cc(-c2noc(-c3cnccn3)n2)c1,test_scaffolds
Cn1ccc2c(cc(C(=O)N3CCCC3)n2C)c1=O,test_scaffolds
CC(C)n1nc2c(S(=O)(=O)N3CCCCC3)cccn2c1=O,test_scaffolds
O=c1ccn(-c2ccccc2)nc1-c1nc(-c2ccncc2)no1,test_scaffolds
CC(Oc1ccccc1)c1nc(-c2ccc3c(c2)oc(=O)n3C)no1,test_scaffolds
CN(CCc1noc(-c2cc3ccccc3[nH]2)n1)C(=O)c1ccncc1,test_scaffolds
CCc1noc2nc(C)nc(NCCc3ccccc3)c12,test_scaffolds
COCCNC(=O)N1CCN(Cc2nc3ccccc3o2)CC1,test_scaffolds
CCCNC(=O)N1CCN(Cc2nc3ccc(Cl)cc3o2)CC1,test_scaffolds
CCCNC(=O)N1CCN(Cc2nc3ccc(C)cc3o2)CC1,test_scaffolds
Cc1ccc2nc(CN3CCN(C(=O)NC(C)C)CC3)oc2c1,test_scaffolds
CCC(C)NC(=O)N1CCN(Cc2nc3ccc(C)cc3o2)CC1,test_scaffolds
CCCNC(=O)N1CCN(Cc2nc3cc(C)ccc3o2)CC1,test_scaffolds
Cc1ccc2oc(CN3CCN(C(=O)NC(C)C)CC3)nc2c1,test_scaffolds
COCCNC(=O)N1CCN(Cc2nc3cc(C)ccc3o2)CC1,test_scaffolds
CCOC(=O)c1nc(NCC(C)c2ccccc2)c2c(C)noc2n1,test_scaffolds
CCOC(=O)c1nc(NCCc2ccccc2C)c2c(C)noc2n1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c(Cl)c1,test_scaffolds
Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,test_scaffolds
Cc1cc(F)ccc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,test_scaffolds
Cc1ccc(NS(=O)(=O)c2cc3[nH]c(=O)[nH]c3cc2C)cc1F,test_scaffolds
CCCNc1ccc(-c2nc(-c3ccccc3)no2)nn1,test_scaffolds
COc1ccc2c(N3CCCC3)c(C#N)cnc2c1,test_scaffolds
COc1ccc(-c2cc3c(SC)nccn3n2)cc1,test_scaffolds
Cc1ccc(CNc2ncnc3oc4c(c23)CCCC4)o1,test_scaffolds
CCn1c(=O)oc2ccc(C(=O)Nc3ccc(C)cn3)cc21,test_scaffolds
Cc1nc(N(C)C)ncc1C(=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1nc(N(C)C)ncc1C(=O)Nc1ccc(F)cc1,test_scaffolds
O=C(NCc1nc(-c2cccc(Cl)c2)no1)C1CCCC1,test_scaffolds
COc1ccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)cc1,test_scaffolds
CCn1c(=O)oc2cc(NC(=O)c3cccc(F)c3)ccc21,test_scaffolds
CCn1c(=O)oc2cc(NC(=O)c3ccc(F)cc3)ccc21,test_scaffolds
CC(NC(=O)C1CC1)c1nc(-c2ccccn2)no1,test_scaffolds
Cc1ccc2c(c1)C1OCCCC1C(c1cccnc1)N2,test_scaffolds
O=C(c1csc(-c2cccnc2)n1)N1CCCCCC1,test_scaffolds
O=C1Nc2ccccc2OC1C(=O)N1CCCCCC1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C(=O)N1CCCCCC1)O2,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)Nc1cc(Cl)ccc1O,test_scaffolds
Cc1nc(-c2cc(S(=O)(=O)N=c3cccc[nH]3)c(C)s2)no1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)c3ccccn3)c2)no1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)no1,test_scaffolds
CCc1nc(-c2cccc(NC(=O)c3ccccn3)c2)no1,test_scaffolds
CCc1nc(-c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)no1,test_scaffolds
COc1ccc(C(=O)Nc2cccc(-c3noc(C4CC4)n3)c2)cc1,test_scaffolds
O=C(Nc1cccc(-c2noc(C3CC3)n2)c1)c1cccc(F)c1,test_scaffolds
O=C(Nc1cccc(-c2noc(C3CC3)n2)c1)c1ccccc1F,test_scaffolds
Cc1nc(-c2ccc(N3CCN(C(=O)c4ccncc4)CC3)cc2)no1,test_scaffolds
CCc1nc(N2CCCC2)c2c(C)c(C)sc2n1,test_scaffolds
CN1CCN(C(=O)c2ccnc(C(C)(C)C)c2)CC1,test_scaffolds
Cc1ccccc1NC(=O)c1cc2cc(F)ccc2nc1C,test_scaffolds
Cc1cccc(NC(=O)c2cc3cc(F)ccc3nc2C)c1,test_scaffolds
Cc1nc(-c2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)no1,test_scaffolds
Cc1ccc(N(C)S(=O)(=O)c2cc(-c3noc(C)n3)cs2)cc1,test_scaffolds
O=S(=O)(NC1CC1)c1cc(-c2noc(C3CCC3)n2)cs1,test_scaffolds
O=C(c1ccoc1)N1CCC(CCOc2ccccc2)CC1,test_scaffolds
CCC(C)NC(=O)Cn1cnc2onc(C)c2c1=O,test_scaffolds
CCCCN(C)C(=O)Cn1cnc2onc(C)c2c1=O,test_scaffolds
Cc1noc2nc(C)n(CC(=O)NCCC(C)C)c(=O)c12,test_scaffolds
Cc1noc2nc(C)n(CC(=O)NC(C)(C)C)c(=O)c12,test_scaffolds
CCCCNC(=O)Cn1c(C)nc2onc(C)c2c1=O,test_scaffolds
CCC(C)NC(=O)Cn1c(C)nc2onc(C)c2c1=O,test_scaffolds
CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(N)c1)C2,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2C)c2cc(F)ccc2n1,test_scaffolds
Cc1cccc(NC(=O)c2cc(C)nc3ccc(F)cc23)c1,test_scaffolds
CN1CCc2ccccc2C1CC(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
Nc1cc(C(=O)N2CCCCC2)nn1-c1ccccc1,test_scaffolds
Cc1cc(N)n(-c2nc3ccccc3n2CCN2CCOCC2)n1,test_scaffolds
COCCN1CCCc2ccc(NS(=O)(=O)c3ccccc3)cc21,test_scaffolds
Cn1cc(CC(=O)N2CCN(c3ncccn3)CC2)c2ccccc21,test_scaffolds
CCSc1ccc(Cc2nnc(NC(=O)c3cccs3)o2)cc1,test_scaffolds
CCSc1ccc(Cc2nnc(NC(=O)c3cc(C)on3)o2)cc1,test_scaffolds
Cc1nn(Cc2ccccc2)c(=O)c2c1cnn2C(C)(C)C,test_scaffolds
CCOc1ccc(-c2nnc(NC(=O)c3cc(C)oc3C)o2)cc1,test_scaffolds
Cc1cccc(NC(=O)Cc2cc(-c3cc4ccccc4o3)on2)n1,test_scaffolds
Cc1cc(C(=O)Nc2c3c(nn2-c2ccccc2)CCC3)nn1C,test_scaffolds
COc1ccc(Cl)cc1C(=O)Nc1c2c(nn1C)CCC2,test_scaffolds
O=C(NCC1CCCO1)c1csc(Nc2cccc(Cl)c2)n1,test_scaffolds
COc1ccc(C)cc1Nc1nc(C(=O)NCC2CCCO2)cs1,test_scaffolds
CCc1nnc(C2CCN(C(=O)c3cccc(Cl)c3)CC2)s1,test_scaffolds
COC(=O)c1ccc(COc2cc(=O)n3cccc(C)c3n2)o1,test_scaffolds
CCc1cccc(C)c1NC(=O)CCc1c(C)[nH]c(=O)n(C)c1=O,test_scaffolds
Cc1[nH]c(=O)n(C)c(=O)c1CCC(=O)Nc1cccc(F)c1,test_scaffolds
COc1ccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)cc1Cl,test_scaffolds
O=C(NCCOc1ccccc1)Nc1cccc(F)c1,test_scaffolds
COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,test_scaffolds
COc1cccc(NC(=O)NCCOc2ccc(F)cc2)c1OC,test_scaffolds
CN(C)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(C(=O)N2CCCC2)o1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3s2)o1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N2CCC(O)CC2)o1,test_scaffolds
CCOC(=O)CNC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(C(=O)NCCCc2ccccc2)o1,test_scaffolds
CN(C)C(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)o1,test_scaffolds
CC(C(=O)c1ccc(F)cc1)n1cnc(-c2ccc(F)cc2)cc1=O,test_scaffolds
O=C(c1ccco1)N1CCC(c2nnc(-c3ccco3)o2)CC1,test_scaffolds
O=C(Cc1ccccc1)N1CCC(c2nnc(-c3ccco3)o2)CC1,test_scaffolds
CCOC(=O)CCC(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
CC1Cc2c(NC(=O)c3cccs3)nn(C)c2NC1=O,test_scaffolds
CC1CC(=O)Nc2c1c(NC(=O)c1ccc3c(c1)OCO3)nn2C,test_scaffolds
Cc1cccc(C(=O)NCCNc2ccc(C)nn2)c1,test_scaffolds
COc1cccc(C(=O)NCCNc2ccc(C)nn2)c1,test_scaffolds
Cc1ccc(NCCNC(=O)c2cccc(F)c2)nn1,test_scaffolds
Cc1ccc(NCCNC(=O)c2cccc(Cl)c2)nn1,test_scaffolds
Cc1ccc(NCCNC(=O)c2cccc(C(F)(F)F)c2)nn1,test_scaffolds
CCc1ccc(C(=O)NCCNc2ccc(C)nn2)cc1,test_scaffolds
Cc1ccc(NCCNC(=O)c2ccc(F)cc2F)nn1,test_scaffolds
CCC(=O)N1CCN(c2cc(-n3ccnc3)ncn2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(c2cc(-n3ccnc3)ncn2)CC1,test_scaffolds
O=C(Nc1ccccc1)N1CCN(c2cc(-n3ccnc3)ncn2)CC1,test_scaffolds
O=C(Cc1csc(-n2cccc2)n1)Nc1nc2c(s1)CCCC2,test_scaffolds
COC(=O)C1CC(=O)OC1c1ccccc1OC,test_scaffolds
COc1ccccc1OCCCn1ncc2ccccc21,test_scaffolds
CC(C)(CO)NC(=O)C1Cc2ccccc2S1,test_scaffolds
CC(C)(CO)NC(=O)Cc1csc(-c2ccco2)n1,test_scaffolds
CC(C)(CO)NC(=O)CSc1nc2ccccc2o1,test_scaffolds
Nc1c(N2CCN(CCO)CC2)ccc2scnc12,test_scaffolds
Cc1cnc2c(S(=O)(=O)NCC(C)O)cccc2c1,test_scaffolds
CC1CN(S(=O)(=O)N2CCC(O)CC2)CC(C)O1,test_scaffolds
N#Cc1cccc(CS(=O)(=O)N2CCC(O)CC2)c1,test_scaffolds
O=S(=O)(c1ccc2c(c1)CCO2)N1CCC(O)CC1,test_scaffolds
O=S(=O)(N1CCCCCC1)N1CCC(O)CC1,test_scaffolds
O=S(=O)(N1CCOCC1)N1CCC(O)CC1,test_scaffolds
O=S(=O)(Cc1ccccc1)N1CCC(O)CC1,test_scaffolds
CCCCNC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
COc1ccc(Nc2nnc(-c3ccccc3N)o2)cc1,test_scaffolds
N#Cc1ccc(CS(=O)(=O)N2CCCC(O)C2)cc1,test_scaffolds
N#Cc1ccccc1CS(=O)(=O)N1CCCC(O)C1,test_scaffolds
O=S(=O)(N1CCCCCC1)N1CCCC(O)C1,test_scaffolds
c1ccc(Cn2cc(CNc3ccccc3)cn2)cc1,test_scaffolds
CCC(O)c1ccccc1OCCN1CCNC1=O,test_scaffolds
CC(O)c1ccc(OCc2nccn2C(F)F)cc1,test_scaffolds
CC(O)c1ccc(OCCN2CCNC2=O)cc1,test_scaffolds
COc1cc(C(C)O)ccc1OCc1nccn1C,test_scaffolds
COc1cc(C(C)O)ccc1OCc1ncon1,test_scaffolds
COc1cc(C(C)O)ccc1OCc1noc(C)n1,test_scaffolds
CC(O)c1ccccc1OCC(=O)N1CCCCC1,test_scaffolds
CC(O)c1ccccc1OCCN1CCNC1=O,test_scaffolds
CC(O)CCc1ccc(OCc2nccn2C)cc1,test_scaffolds
CCC(O)c1ccc(OCCN2CCNC2=O)cc1,test_scaffolds
CC(O)c1c(F)cccc1-n1cnc2ccccc21,test_scaffolds
CC(O)c1ccc(-n2cnc3ccccc32)c(F)c1,test_scaffolds
CC(O)c1cc(F)ccc1-n1cnc2ccccc21,test_scaffolds
CC(O)c1c(F)cccc1-n1nnc2ccccc21,test_scaffolds
CC(O)c1cc(F)ccc1-n1nnc2ccccc21,test_scaffolds
CCOC(=O)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCOC(=O)c1nc(-c2cccc(OC)c2)cs1,test_scaffolds
CC(O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(O)c1ccc(S(=O)(=O)NCC2CC2)cc1,test_scaffolds
CC(O)c1cccc(S(=O)(=O)NCC2CC2)c1,test_scaffolds
Nc1ccc(F)c(C(=O)NCCc2cccs2)c1,test_scaffolds
Cc1cc(C)nc(NC(=O)c2c(-c3ccccc3)noc2C)n1,test_scaffolds
COc1cc(C(=O)Nc2ccccc2C2CC2)cc(OC)c1OC,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)Nc1nncs1,test_scaffolds
CCOC(=O)c1cc(=O)[nH]c2nn(CC(F)F)cc12,test_scaffolds
CCOC(=O)c1cc(=O)[nH]c2c1c(C)nn2Cc1ccccc1,test_scaffolds
Cn1nnnc1SCCc1nc2cc(N)ccc2[nH]1,test_scaffolds
NC(C(=O)NCc1cccc(Cl)c1)c1ccccc1,test_scaffolds
OCc1cc(Cl)cc(Cl)c1OCc1ncon1,test_scaffolds
O=C(COc1c(Cl)cc(Cl)cc1CO)N1CCCCC1,test_scaffolds
COc1cc(CO)cc(OC)c1OCc1ncon1,test_scaffolds
O=C(Nc1cccc(CN2CCOCC2)c1)C1CC1c1ccccc1,test_scaffolds
COc1ccc(NC(C)=O)cc1S(=O)(=O)N=c1[nH]cc(C)s1,test_scaffolds
COc1ccc(S(=O)(=O)N=c2[nH]cc(C)s2)cc1NC(C)=O,test_scaffolds
COC(=O)C(NC(=O)c1ccccc1)c1nnc(C(F)(F)F)o1,test_scaffolds
Cc1nonc1CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCN(Cc3nonc3C)CC2)cc1,test_scaffolds
CNc1nn2c(C)cc(C)nc2c1NC(=O)c1ccccc1,test_scaffolds
OC(CNc1ccc(Cl)cn1)COc1ccccc1Cl,test_scaffolds
N#Cc1nc(-c2cccnc2)oc1NCC1CCCO1,test_scaffolds
CN(C)C(=O)c1cc(Nc2cccc(N)c2)ccn1,test_scaffolds
NC(=O)c1cc(NCCN2CCOCC2)ccn1,test_scaffolds
NC(=O)c1cc(Nc2ccc(F)c(Cl)c2)ccn1,test_scaffolds
CNC(=O)c1cc(Nc2ccc(F)c(Cl)c2)ccn1,test_scaffolds
CCNC(=O)c1cc(NCc2cccs2)ccn1,test_scaffolds
N#Cc1ccc(OCCOc2ccccc2)c(N)c1,test_scaffolds
Nc1ccc(N2CCc3ccccc32)c2nonc12,test_scaffolds
Nc1ccc(N2CCN(CCO)CC2)c2nonc12,test_scaffolds
COc1ccccc1Oc1ccc(N)c2nonc12,test_scaffolds
Nc1ccc(SCc2ccccc2)c2nonc12,test_scaffolds
Nc1ccc(Sc2ccccc2F)c2nonc12,test_scaffolds
Nc1ccc(Sc2ccc(F)cc2)c2nonc12,test_scaffolds
COc1nc(Sc2cc(F)ccc2F)ccc1N,test_scaffolds
Cc1nc(C#N)c(N2CCCC(c3nc4ccccc4s3)C2)o1,test_scaffolds
COC(=O)CSc1nc(-c2ccccc2)c(NC(C)=O)s1,test_scaffolds
CC(=O)Nc1sc(SCC#N)nc1-c1ccccc1,test_scaffolds
COC(=O)C(NC(=O)c1ccc(C)cc1)c1nnc(C(F)F)o1,test_scaffolds
Cc1nc(C(=O)N2CCN(C)CC2)c(-c2ccccc2)s1,test_scaffolds
CCOC(=O)c1ccc(S(=O)(=O)N=c2[nH]cc(C)s2)cc1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(-n3cnnc3)cc2)s1,test_scaffolds
O=C(Nc1ccccc1)c1cc(-n2cnnc2)ccc1Br,test_scaffolds
O=C(NC1CCCC1)c1cc(-n2cnnc2)ccc1Br,test_scaffolds
CCCS(=O)(=O)Nc1ccc2oc3c(c2c1)C(=O)CCC3,test_scaffolds
CCCS(=O)(=O)Nc1cc2c3c(oc2cc1C)CCCC3=O,test_scaffolds
CN1CCN(S(=O)(=O)c2cccc3cccc(Cl)c23)CC1,test_scaffolds
O=S1(=O)CC(NCc2cccs2)c2ccccc21,test_scaffolds
Cc1ccc(CN(C)c2c(N)cccc2Cl)o1,test_scaffolds
Cc1ccc(CN(C)c2ccc(Cl)cc2N)o1,test_scaffolds
Cc1ccc(CN(C)c2ccc(F)cc2C(C)O)o1,test_scaffolds
CN(Cc1ccco1)c1ccc(S(C)(=O)=O)cc1N,test_scaffolds
CN(Cc1ccco1)c1ccc2scnc2c1N,test_scaffolds
CN(Cc1ccco1)c1ccc(S(N)(=O)=O)cc1N,test_scaffolds
CN(Cc1ccco1)c1ccc(Br)cc1N,test_scaffolds
CN(Cc1ccco1)c1cc(Br)ccc1CO,test_scaffolds
CN(Cc1ccco1)c1cccc(Cl)c1CO,test_scaffolds
OC(CN(Cc1ccccc1)C1CC1)c1ccccc1,test_scaffolds
COc1cccc(CN(CC(O)c2ccccc2)C2CC2)c1,test_scaffolds
CN(Cc1ccsc1)c1nc2ccccn2c1CO,test_scaffolds
CN(Cc1ccsc1)S(=O)(=O)N1CCNCC1,test_scaffolds
COc1cccc(-c2cc(C(=O)NCc3ccc(F)cc3)n(C)n2)c1,test_scaffolds
COc1ccc(-c2noc(C3CCCN3C(=O)CC(C)C)n2)cc1,test_scaffolds
CCOc1cc2nccc(Cl)c2cc1OCC,test_scaffolds
Cc1cccc(N)c1S(=O)(=O)NC(C)C1CC1,test_scaffolds
CCc1ccc(S(=O)(=O)NC(C)C2CC2)cc1N,test_scaffolds
Cc1ccc(N)c(C)c1S(=O)(=O)NC(C)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1ccc(Br)cc1N)C1CC1,test_scaffolds
COc1cc(N)ccc1S(=O)(=O)NC(C)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1cc(N)cc(Cl)c1F)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1c(Cl)cc(N)cc1Cl)C1CC1,test_scaffolds
Cc1ccc(N)c(S(=O)(=O)NC(C)C2CC2)c1C,test_scaffolds
Cc1cc(N)ccc1S(=O)(=O)NC(C)C1CC1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C)C2CC2)c(N)c1,test_scaffolds
CC(NS(=O)(=O)c1ccc(N)cc1C#N)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1ccc(N)cc1Br)C1CC1,test_scaffolds
Cc1cc(N)cc(S(=O)(=O)NC(C)C2CC2)c1,test_scaffolds
CC(NS(=O)(=O)c1c(N)cc(Cl)cc1Cl)C1CC1,test_scaffolds
CCc1ccc(N)cc1S(=O)(=O)NC(C)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1cc(N)ccc1F)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1ccc(Cl)cc1N)C1CC1,test_scaffolds
Cc1c(N)cccc1S(=O)(=O)NC(C)C1CC1,test_scaffolds
Cc1cc(N)c(S(=O)(=O)NC(C)C2CC2)cc1C,test_scaffolds
COc1ccc(S(=O)(=O)NC(C)C2CC2)c(N)c1,test_scaffolds
Cc1cc(N)cc(S(=O)(=O)NC(C)C2CC2)c1C,test_scaffolds
Cc1cc(S(=O)(=O)NC(C)C2CC2)cc(N)c1C,test_scaffolds
CC(NS(=O)(=O)c1cc(N)c(F)cc1F)C1CC1,test_scaffolds
COc1ccc(N)cc1S(=O)(=O)NC(C)C1CC1,test_scaffolds
Cc1c(N)cc(S(=O)(=O)NC(C)C2CC2)cc1Cl,test_scaffolds
COc1ccc(S(=O)(=O)NC(C)C2CC2)cc1N,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C)C2CC2)cc1N,test_scaffolds
CC(NS(=O)(=O)c1ccc(F)c(N)c1)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1ccc(O)c(N)c1)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1ccc(Cl)c(N)c1)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1ccc(N)cc1Cl)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1cc(N)ccc1Cl)C1CC1,test_scaffolds
Cc1ccc(N)cc1S(=O)(=O)NC(C)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1ccc(F)cc1N)C1CC1,test_scaffolds
CC(NC(c1ccccc1)c1ccccn1)C1CC1,test_scaffolds
CC(Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)C1CC1,test_scaffolds
CNc1ccc(S(=O)(=O)NC(C)C2CC2)cc1,test_scaffolds
CC(NC(=O)COc1ccccc1N)c1cccs1,test_scaffolds
Cn1cc(NCc2cc3c(cc2Br)OCO3)cn1,test_scaffolds
Cn1cc(NCc2cc(Br)c3c(c2)OCO3)cn1,test_scaffolds
Cn1cc(NCc2cc(Cl)c3c(c2)OCO3)cn1,test_scaffolds
CC(Nc1ccc(S(C)(=O)=O)cc1N)c1ccco1,test_scaffolds
CC(Nc1ccc2scnc2c1N)c1ccco1,test_scaffolds
CC(Nc1ccc(S(N)(=O)=O)cc1N)c1ccco1,test_scaffolds
CC(Nc1ccc(N)c(C(F)(F)F)c1)c1ccco1,test_scaffolds
CNS(=O)(=O)c1ccccc1NC(C)c1ccco1,test_scaffolds
CC(Nc1ccccc1S(N)(=O)=O)c1ccco1,test_scaffolds
COC(=O)CC(C)Sc1nc2ccccc2o1,test_scaffolds
COC(=O)c1coc(CN(C(=O)Cc2cccs2)C2CC2)n1,test_scaffolds
Brc1cc2c(cc1CNc1cn[nH]c1)OCO2,test_scaffolds
Brc1cc(CNc2cn[nH]c2)cc2c1OCO2,test_scaffolds
Clc1cc(CNc2cn[nH]c2)cc2c1OCO2,test_scaffolds
O=C(CNC(=O)Nc1ccccc1)Nc1cn[nH]c1,test_scaffolds
Cc1ccc(NC(=O)Nc2cn[nH]c2)cc1Cl,test_scaffolds
CN(C1CCCCC1)S(=O)(=O)Nc1cn[nH]c1,test_scaffolds
O=S(=O)(CCc1ccccc1)Nc1cn[nH]c1,test_scaffolds
CCN(c1ccc2cc(N)ccc2n1)C1CCCC1,test_scaffolds
O=C(Cc1cccs1)N(Cc1ccco1)CC1CCCO1,test_scaffolds
COc1ccc(C(=O)N(Cc2ccco2)CC2CCCO2)c(OC)c1,test_scaffolds
COc1ccccc1C(=O)N(Cc1ccco1)CC1CCCO1,test_scaffolds
COc1ccccc1N1CCN(CC(=O)Nc2nccs2)CC1,test_scaffolds
Cc1nn(CC(=O)N2CCOCC2C)c(C)c1N,test_scaffolds
CC1COCCN1CC(=O)Nc1ccc(N)cc1Br,test_scaffolds
CC1COCCN1CC(=O)Nc1cc(N)ccc1Cl,test_scaffolds
Cc1ccc(NC(=O)CN2CCOCC2C)c(N)c1,test_scaffolds
Cc1ccc(NC(=O)CN2CCOCC2C)cc1N,test_scaffolds
CC1COCCN1CCCOc1ccccc1N,test_scaffolds
CC1COCCN1CCCOc1cccc(N)c1,test_scaffolds
CC1COCCN1C(C)C(=O)Nc1ccccc1N,test_scaffolds
Cc1c(N)cccc1NC(=O)CN1CCOCC1C,test_scaffolds
CC1COCCN1CC(=O)Nc1ccc(Cl)c(N)c1,test_scaffolds
CC1COCCN1c1cc2nc[nH]c(=O)c2cc1N,test_scaffolds
CC1COCCN1CCCOc1ccc(C#N)cc1,test_scaffolds
CCC(=O)N(Cc1ccc(OS(C)(=O)=O)cc1)CC1CCCO1,test_scaffolds
Nc1cc(-c2ccco2)nn1-c1cccc(Br)c1,test_scaffolds
Nc1cc(-c2ccco2)nn1-c1ccccc1Br,test_scaffolds
CCn1cc(NCc2cc(Cl)c3c(c2)OCO3)cn1,test_scaffolds
CCn1cc(NC(C)c2ccc3c(c2)OCO3)cn1,test_scaffolds
CC1CN(CCCOc2ccccc2N)C(C)CO1,test_scaffolds
CC1CN(C2COc3ccccc3C2N)C(C)CO1,test_scaffolds
CS(=O)(=O)NCCNc1ccc(N)c2cccnc12,test_scaffolds
CC1C(=O)N(c2ccc(F)cc2)CCN1C(=O)c1ccccc1F,test_scaffolds
CC1C(=O)N(c2ccc(F)cc2)CCN1C(=O)c1cccc(Cl)c1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccccc3F)C(C)C2=O)cc1F,test_scaffolds
CCc1ccccc1N1CCN(C(=O)c2ccccc2F)C(C)C1=O,test_scaffolds
CCc1ccccc1N1CCN(C(=O)c2cccc(F)c2)C(C)C1=O,test_scaffolds
CC(C)NC(=O)N1CCN(c2ccc3c(c2)OCO3)C(=O)C1C,test_scaffolds
O=S(=O)(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1,test_scaffolds
O=S(=O)(c1ccccc1)N1CCN(CCc2ccccc2)CC1,test_scaffolds
O=C(CN1CCN(c2ccc(F)cc2)CC1)Nc1nccs1,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N1CCn2cccc2C1c1ccccc1,test_scaffolds
O=C(CN1CCN(c2cccc(Cl)c2)CC1)Nc1nccs1,test_scaffolds
O=C(CN1CCN(c2ccccc2)CC1)Nc1nccs1,test_scaffolds
CC(C)NC(=O)c1csc(CN2C(=O)COc3ccccc32)n1,test_scaffolds
Cc1ccc(N2CCC(C(=O)NCc3ccco3)C2=O)cc1C,test_scaffolds
O=C(NCc1ccncc1)c1cnn2c(-c3ccccc3F)ccnc12,test_scaffolds
COc1cc(OC)c2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
O=C(CN1CCc2ccccc2C1)Nc1nc2c(s1)CCCC2,test_scaffolds
COCCNC(=O)C1Cc2ccccc2N2CCCC12,test_scaffolds
CCNC(=O)C1Cc2ccccc2N2CCN(c3cnccn3)CC12,test_scaffolds
Nc1ccc2c(c1)CN(Cc1ccccc1)C(=O)CO2,test_scaffolds
CC1Oc2ccc(NC(=O)c3cccs3)cc2CN(C(C)C)C1=O,test_scaffolds
CN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)CC1,test_scaffolds
COc1c2c(cc3c1C(C(=O)Nc1ccccc1)N(C)CC3)OCO2,test_scaffolds
O=C(CN1CCN(c2ccccc2F)CC1)Nc1nccs1,test_scaffolds
Cc1cccc(N2CCN(CC(=O)Nc3nccs3)CC2)c1C,test_scaffolds
CC(C)CN1Cc2cc(NC(=O)c3cccs3)ccc2OCC1=O,test_scaffolds
CCC(C)N1Cc2cc(NC(=O)c3cccs3)ccc2OCC1=O,test_scaffolds
O=C(Nc1ccc2c(c1)CN(CC1CC1)C(=O)CO2)c1ccccc1,test_scaffolds
CCNC(=O)Nc1ccc2c(c1)CN(Cc1ccccc1)C(=O)CO2,test_scaffolds
CC(C)NC(=O)C1Cc2cc(C(F)(F)F)ccc2N2CCCC12,test_scaffolds
c1ccc(N2CCN(c3nnc(N4CCOCC4)s3)CC2)cc1,test_scaffolds
CCCNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
CC(=O)N1CCN(CC(=O)NC(C)c2cccs2)CC1,test_scaffolds
CCn1c(=O)cc(C(C)C)c2ccc(OCC(=O)N3CCCC3)cc21,test_scaffolds
CCOC(=O)c1nn(-c2ccc(F)cc2)c2ncccc12,test_scaffolds
COc1ccccc1S(=O)(=O)N1CCc2ccccc21,test_scaffolds
CNC(=O)c1c(COCc2ccccc2C)cccc1OC,test_scaffolds
COC(=O)c1c(CCc2cncnc2)cccc1OC,test_scaffolds
O=C(OCc1ccccc1Br)c1cccnc1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2c(C)cc(C)cc2C)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(Cl)cc2Cl)CC1,test_scaffolds
CC12COC3(C(=O)N4CCOCC4)CC1CCC32C,test_scaffolds
Cc1cc(C(=O)N2CCCC2C(=O)NCc2ccc(F)cc2)no1,test_scaffolds
Cc1cc(C(=O)NC(C)C(=O)NCc2ccc(F)cc2)no1,test_scaffolds
CCOC(=O)C1=C(CN(C)CC)N(C)C(=O)NC1c1ccsc1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)c2ccccc12,test_scaffolds
CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)c2ccccc12,test_scaffolds
CCOc1cc(OCC)c2nc3n(c(=O)c2c1)CCCCC3,test_scaffolds
CC(NC(=O)C1CCCC1)c1nc(-c2ccc(N(C)C)cc2)no1,test_scaffolds
CCOC(=O)c1c(C)c(C(=O)CN(C)C(=O)C2CCC2)c(C)n1C,test_scaffolds
CCOC(=O)c1[nH]c(C)c(C(=O)CN(C)C(=O)C2CCC2)c1C,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccc(C)cc2)CC1,test_scaffolds
COc1ccc(-c2cc(CN(C(=O)c3ccco3)C3CC3)no2)cc1,test_scaffolds
CCC(=O)N(Cc1cc(-c2ccc(OC)cc2)on1)C1CC1,test_scaffolds
CC(=O)N(Cc1cc(-c2ccc(C)c(C)c2)on1)C1CC1,test_scaffolds
CCC(=O)N(Cc1cc(-c2ccc(OC)cc2OC)on1)C1CC1,test_scaffolds
COc1ccc(-c2cc(CN(C(=O)C3CC3)C3CC3)no2)c(OC)c1,test_scaffolds
CCNC(=O)N(Cc1cc(-c2ccc(OC)cc2OC)on1)C1CC1,test_scaffolds
CCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(C)C(=O)C2CCC2)c1C,test_scaffolds
CCN(C(=O)C1CCC1)C(C)C(=O)c1c(C)[nH]c(C(=O)OC)c1C,test_scaffolds
COC(=O)c1[nH]c(C)c(C(=O)C(C)N(CC2CC2)C(C)=O)c1C,test_scaffolds
CC(=O)N(Cc1ccccc1)Cc1cc(-c2ccc(F)cc2)on1,test_scaffolds
CC(C)C(=O)N(Cc1cc(-c2ccc(F)cc2)on1)C1CC1,test_scaffolds
O=C(C1CC1)N(Cc1cc(-c2ccc(F)cc2)on1)C1CC1,test_scaffolds
CCNC(=O)N(Cc1cc(-c2ccc(F)cc2)on1)C1CC1,test_scaffolds
CC(C)C(=O)N(Cc1cc(-c2ccccc2)on1)C1CC1,test_scaffolds
COc1ccccc1-c1cc(CN(C)C(=O)c2ccccc2)no1,test_scaffolds
COC(=O)c1[nH]c(C)c(C(=O)C(C)N(C)C(=O)C2CCC2)c1C,test_scaffolds
COc1cccc(-c2cc(CN(Cc3ccccc3)C(C)=O)no2)c1,test_scaffolds
COC(=O)c1c(C)c(C(=O)CN(C(=O)C2CCC2)C(C)C)c(C)n1C,test_scaffolds
CC(C)N(Cc1cc(-c2cccs2)on1)C(=O)c1ccco1,test_scaffolds
O=C(c1ccc(F)cc1)N(Cc1cc(-c2cccs2)on1)C1CC1,test_scaffolds
O=C(c1ccccc1)N(Cc1cc(-c2cccs2)on1)C1CC1,test_scaffolds
O=C(C1CC1)N(Cc1cc(-c2cccs2)on1)C1CC1,test_scaffolds
O=C(c1cccc(F)c1)N(Cc1cc(-c2cccs2)on1)C1CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccc(OC)cc2)CC1,test_scaffolds
O=C(CN1CCN(c2ccc(Cl)cc2)CC1)Nc1nccs1,test_scaffolds
COc1ccc(OC)c(-c2cc(CN(C(C)=O)C3CC3)no2)c1,test_scaffolds
COc1ccc(OC)c(-c2cc(CN(C(=O)C(C)C)C3CC3)no2)c1,test_scaffolds
COc1ccc(OC)c(-c2cc(CN(C(=O)C3CC3)C3CC3)no2)c1,test_scaffolds
COc1cccc(-c2cc(CN(C(=O)c3ccco3)C3CC3)no2)c1,test_scaffolds
COc1cccc(-c2cc(CN(C(=O)C3CC3)C3CC3)no2)c1,test_scaffolds
CCCN(Cc1cc(-c2cccs2)on1)C(=O)c1ccco1,test_scaffolds
CCNC(=O)N(Cc1cc(-c2cc(OC)ccc2OC)on1)C1CC1,test_scaffolds
CCN(CC(=O)c1c(C)c(C(=O)OC)n(C)c1C)C(=O)C1CCC1,test_scaffolds
COC(=O)c1c(C)c(C(=O)CN(C)C(=O)C2CCC2)c(C)n1C,test_scaffolds
O=C(c1cnn(Cc2ccccc2)c1-c1ccccc1)N1CCCCC1,test_scaffolds
CC(=O)C1CC2(O)C(C(C)C)CCC2(C)CC1O,test_scaffolds
Cc1ccccc1C(=O)NC(C(=O)NCC1CCCO1)C(C)C,test_scaffolds
N#Cc1ccc(F)c(CN2Cc3ccccc3CC2C(N)=O)c1,test_scaffolds
O=C(c1ccco1)N1CCC2(CC1)NCC(=O)N2Cc1ccccc1,test_scaffolds
CN1CCN(S(=O)(=O)c2ccc(Cl)c3ccccc23)CC1,test_scaffolds
OC(CN(Cc1ccccc1F)C1CC1)c1ccccc1,test_scaffolds
OC(CN(Cc1cccc(F)c1)C1CC1)c1ccccc1,test_scaffolds
COc1ccccc1N1CCN(C2CCc3[nH]ccc3C2=O)CC1,test_scaffolds
CC(NC(=O)C1CC(=O)N(c2ccccc2Cl)C1)c1ccncc1,test_scaffolds
CN1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3C)CC1,test_scaffolds
CSc1c(NC(=O)c2c(C)noc2C)cccc1C(F)(F)F,test_scaffolds
COC(=O)c1sc2nc(C)c(Cl)c(C)c2c1N,test_scaffolds
Cc1nc(-c2cccs2)c(CC(=O)N2CCCC(C)C2)s1,test_scaffolds
CCN(CC)C(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)o1,test_scaffolds
Nn1c(=O)c(Cc2ccccc2)nn2c(=O)c3ccccc3nc12,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(Br)cc2)CC1,test_scaffolds
CN(C)S(=O)(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
NC(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1,test_scaffolds
CCOC(=O)CC1C(=O)NCCN1CC=Cc1ccccc1,test_scaffolds
O=C(CN1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCCO2,test_scaffolds
CCN1CCN(S(=O)(=O)c2ccc(OC)c3ccccc23)CC1,test_scaffolds
O=C(CCNC(=O)c1ccco1)Nc1nc(-c2cccs2)cs1,test_scaffolds
CC(=O)NC(C(=O)Nc1cccc2cccnc12)C(C)C,test_scaffolds
O=C(Nc1cc(Cl)ccc1-n1cncn1)C1CC=CCC1,test_scaffolds
Cc1nc(NC(=O)CCCc2cccs2)sc1C,test_scaffolds
CCC(NC(=O)C1CC1C)c1ccc(Br)cc1,test_scaffolds
O=C(CCc1ccco1)NC(c1ccccc1)c1ccccn1,test_scaffolds
O=C(NC(c1ccccc1)c1ccccn1)c1cccnc1,test_scaffolds
CS(=O)(=O)c1ccc(Cl)c(C(=O)NCCc2cccs2)c1,test_scaffolds
COc1ccc(CCC(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccc(C)cc2C)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccc(C)c(Cl)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)OC)CC1,test_scaffolds
Cc1cc(Br)c2cc(F)cc(F)c2n1,test_scaffolds
O=C(NCC(c1ccco1)N1CCOCC1)NC1CC1,test_scaffolds
O=C(NCCN1CCc2ccccc21)c1ccccc1,test_scaffolds
O=C(Nc1cccc(N2CCCS2(=O)=O)c1)c1ccncc1,test_scaffolds
Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1ccncc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCC(c1cccs1)N(C)C,test_scaffolds
COc1ccc(C(=O)CN2CCN(C(=O)c3cccnc3)CC2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCN(C)CC2)c2ccccc12,test_scaffolds
CC(C)CNC(=O)c1csc(COc2ccc3c(c2)OCO3)n1,test_scaffolds
COCCNC(=O)c1csc(COc2ccc3c(c2)OCO3)n1,test_scaffolds
CC(C)NC(=O)c1csc(COc2ccc3c(c2)OCO3)n1,test_scaffolds
CCC(C)NC(=O)c1csc(COc2ccc3c(c2)OCO3)n1,test_scaffolds
CCNC(=O)c1csc(COc2ccc3c(c2)OCO3)n1,test_scaffolds
CCN(CC)C(=O)c1csc(COc2ccc3c(c2)OCO3)n1,test_scaffolds
COCCNC(=O)c1csc(COc2cccc3ccccc23)n1,test_scaffolds
CCn1c(=O)c(C(=O)N2CCCC2)nn(-c2ccccc2F)c1=O,test_scaffolds
CCn1c(=O)c(C(=O)N2CCCC2)nn(-c2ccccc2)c1=O,test_scaffolds
CCn1c(=O)c(C(=O)N2CCCC2)nn(-c2cccc(C)c2)c1=O,test_scaffolds
CCCn1c(=O)c(C(=O)N2CCCC2)nn(-c2cccc(C)c2)c1=O,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)c2ccccc12,test_scaffolds
CCN1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1,test_scaffolds
C=C(C)Cn1c(C(=O)NCCN2CCOCC2)cc2ccsc21,test_scaffolds
Cc1cccc(C(CNC(=O)Cc2cccs2)N2CCOCC2)c1,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccccc2)cc1C,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCC(=O)Nc2ccccc2)c1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)NCC(=O)Nc2ccccc2)c(C)c1,test_scaffolds
O=C(CNS(=O)(=O)c1cccc(Cl)c1)Nc1ccccc1,test_scaffolds
O=C(NCCc1cscn1)c1ccc2c(c1)OCO2,test_scaffolds
O=C(CNC(=O)C1CCCCC1)NCCN1CCOCC1,test_scaffolds
CC(NS(C)(=O)=O)C(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CC1CCN(C(=O)C2CCCN2C(=O)C2CC2)CC1,test_scaffolds
CC1CCN(C(=O)C2CCCN2S(=O)(=O)c2cccs2)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)c2ccccc12,test_scaffolds
Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1,test_scaffolds
O=C(COc1ccc(Cl)cc1)NCC1(O)CCCC1,test_scaffolds
O=C(COc1ccc(Cl)cc1Cl)NCC1(O)CCCC1,test_scaffolds
Cc1ccc(OCC(=O)NCC2(O)CCCC2)cc1,test_scaffolds
COc1ccccc1OCC(=O)NCC1(O)CCCC1,test_scaffolds
O=S(=O)(NCC1(O)CCCC1)c1ccc2c(c1)OCCO2,test_scaffolds
O=S(=O)(Cc1ccccc1)NCC1(O)CCCC1,test_scaffolds
Cc1cccc(CS(=O)(=O)NCC2(O)CCCC2)c1,test_scaffolds
O=S(=O)(Cc1ccc(F)cc1)NCC1(O)CCCC1,test_scaffolds
O=S(=O)(Cc1ccccc1Cl)NCC1(O)CCCC1,test_scaffolds
O=S(=O)(Cc1ccc(Cl)cc1)NCC1(O)CCCC1,test_scaffolds
Cc1cccc2sc(NC(=O)c3cccc(-n4cnnn4)c3)nc12,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1ccccc1OC(F)F,test_scaffolds
CC(C)N(Cc1csc(COc2ccccc2)n1)C(=O)C1CC1,test_scaffolds
COC(=O)CNC(=O)c1cc2ccccc2n1Cc1ccccc1,test_scaffolds
O=c1c2cc3c(=O)n(Cc4ccco4)ccc3nc2ccn1CCO,test_scaffolds
Cc1nc2n(c(=O)c1C)CN(Cc1cccnc1)CN2c1ccccc1,test_scaffolds
Cc1nc2ccccc2n1CCCNC(=O)C1CCCCC1,test_scaffolds
Nc1cccc(CS(=O)(=O)N2CCCCC2CO)c1,test_scaffolds
Cc1nc(=O)[nH]c(C)c1CC(=O)N(CCO)C1CC1,test_scaffolds
O=C(c1sccc1-n1cccc1)N(CCO)C1CC1,test_scaffolds
CSc1nc(=O)[nH]c(C)c1C(=O)N(CCO)C1CC1,test_scaffolds
Cc1csc(=O)n1CCCC(=O)N(CCO)C1CC1,test_scaffolds
Cn1c(=O)ccn(CC(=O)N(CCO)C2CC2)c1=O,test_scaffolds
O=S(=O)(c1ccc2c(c1)CCCC2)N(CCO)C1CC1,test_scaffolds
CC1CCN(S(=O)(=O)N(CCO)C2CC2)CC1,test_scaffolds
CC1CCCN(S(=O)(=O)N(CCO)C2CC2)C1,test_scaffolds
CC1CCCCN1S(=O)(=O)N(CCO)C1CC1,test_scaffolds
CCN(CC(=O)NC)c1ccc(N)c2ncccc12,test_scaffolds
COc1ccc(CCC(=O)NCc2nc(-c3cccs3)no2)cc1,test_scaffolds
Cc1ccccc1CN(C)C(=O)C(N)c1ccccc1,test_scaffolds
CN(Cc1ccccc1F)C(=O)C(N)c1ccccc1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)C(N)c1ccccc1,test_scaffolds
O=C(C1Cc2ccccc2CN1)N(CCO)C1CC1,test_scaffolds
Cc1cc(C(C)Nc2cccc(F)c2C#N)c(C)o1,test_scaffolds
Cc1nc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2nc1C,test_scaffolds
O=C(CCc1cccs1)N1CCc2ccccc2C1,test_scaffolds
O=C(CCc1cccs1)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CC1Cc2ccccc2N1C(=O)c1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1cc(N)c2c(c1)C(=O)CC(c1ccncc1)O2,test_scaffolds
CCc1cc(N)c2c(c1)C(=O)CC(c1ccncc1)O2,test_scaffolds
CC(C)c1cc(N)c2c(c1)C(=O)CC(c1ccncc1)O2,test_scaffolds
Nc1cc(Cl)cc2c1OC1(CCCC1)CC2=O,test_scaffolds
Nc1cc(Cl)cc2c1OC(c1ccncc1)CC2=O,test_scaffolds
Nc1cc(Br)cc2c1OC1(CCCC1)CC2=O,test_scaffolds
Cc1c(N)cc2c(c1C)OC(c1ccncc1)CC2=O,test_scaffolds
Cc1cc2c(c(N)c1C)OC(c1ccncc1)CC2=O,test_scaffolds
O=C(CCCc1nc2ccccc2c(=O)[nH]1)OCc1ccccc1F,test_scaffolds
O=C(CCCc1nc2ccccc2c(=O)[nH]1)OCc1ccccn1,test_scaffolds
CC(=O)N(Cc1c(-c2ccccc2)noc1N1CCCC1)CC(C)C,test_scaffolds
CC(=O)N(Cc1c(-c2ccccc2)noc1N1CCCC1)C(C)C,test_scaffolds
N#Cc1coc2cc(OCCc3ccccc3)ccc2c1=O,test_scaffolds
N#Cc1coc2cccc(OCc3ccccc3)c2c1=O,test_scaffolds
c1csc(C2CSc3nnc(C4CCCCC4)n3N2)c1,test_scaffolds
Nc1cccc(-c2nn3c(Cc4ccccc4)nnc3s2)c1,test_scaffolds
O=C1CCc2cc(S(=O)(=O)N3CCNCC3)ccc2N1,test_scaffolds
CCCN(Cc1c(-c2ccccc2)noc1N1CCCC1)C(C)=O,test_scaffolds
N#Cc1c(F)cccc1NC(=O)CCOc1ccccc1,test_scaffolds
CN(C)C(=O)C1CCCN1C(=O)c1cccc2[nH]ccc12,test_scaffolds
O=C(NCCN1CCOCC1)c1cccc2[nH]ccc12,test_scaffolds
O=C(NCc1cccnc1)c1cccc2[nH]ccc12,test_scaffolds
NC(=O)C1CCCN1C(=O)c1cccc2[nH]ccc12,test_scaffolds
Fc1ccc(CCNCc2cccc3c2OCO3)cc1,test_scaffolds
O=c1ccc(-c2cc3cc(Br)ccc3o2)n[nH]1,test_scaffolds
CNc1nc(-c2ccc(OC)c(F)c2)c(C)s1,test_scaffolds
CNc1nc(-c2cc(F)ccc2OC)c(C)s1,test_scaffolds
CNc1nc(-c2cc(Cl)ccc2OC)cs1,test_scaffolds
CNc1nc(-c2ccc(OC)cc2OC)c(C)s1,test_scaffolds
CNc1nc(-c2ccc(OC)c(Cl)c2)c(C)s1,test_scaffolds
CNc1nc(-c2cc(Cl)ccc2OC)c(C)s1,test_scaffolds
O=S(=O)(c1ccc(F)c(F)c1)N1CCCC1CO,test_scaffolds
O=S(=O)(c1cc(F)ccc1F)N1CCCC1CO,test_scaffolds
CCCc1ccc(S(=O)(=O)N2CCCC2CO)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2CO)cc1F,test_scaffolds
COc1ccc(F)cc1S(=O)(=O)N1CCCC1CO,test_scaffolds
CC(C)Cc1ccc(S(=O)(=O)N2CCCC2CO)cc1,test_scaffolds
CCC(C)c1ccc(S(=O)(=O)N2CCCC2CO)cc1,test_scaffolds
CNc1nc(-c2cc(Br)ccc2OC)cs1,test_scaffolds
COc1cc(C)c(S(=O)(=O)N2CCCC2CO)c(C)c1,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)NC2CC2)cc1,test_scaffolds
O=C(Nc1ccc(Br)cc1)NC1CC1,test_scaffolds
Cc1ccc(NC(=O)NC2CC2)cc1Br,test_scaffolds
O=C(Nc1cccc(Br)c1)NC1CC1,test_scaffolds
Cc1ccc(NC(=O)NC2CC2)c(Br)c1,test_scaffolds
Cc1cc(Br)ccc1NC(=O)NC1CC1,test_scaffolds
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CC1,test_scaffolds
Cc1ccc(NC(=O)NCC2CCCO2)cc1Br,test_scaffolds
O=S(=O)(CCOc1ccc(F)cc1)NCc1ccccn1,test_scaffolds
O=S(=O)(CCOc1ccc(F)cc1)Nc1ccc2c(c1)OCO2,test_scaffolds
O=C(CN1CCc2ccccc2C1)c1ccc2c(c1)OCO2,test_scaffolds
Cc1ccc(C)c(N2CCN(CC(=O)Nc3nccs3)CC2)c1,test_scaffolds
COc1cccc(N2CCN(CC(=O)Nc3ncc(C)s3)CC2)c1,test_scaffolds
CC1CN(c2ccc3c(c2)NC(=O)C3=O)C(C)CO1,test_scaffolds
CCC1CN(c2ccc3c(c2)NC(=O)C3=O)CCO1,test_scaffolds
O=C1Nc2cc(Sc3cccs3)ccc2C1=O,test_scaffolds
Cc1ccc(OCc2ccccc2)c(C(=O)CN2CCOCC2)c1,test_scaffolds
CN(CCCc1ccccc1)C(=O)c1ccc(N)cc1,test_scaffolds
CN(CCCc1ccccc1)C(=O)c1cccc(N)c1,test_scaffolds
CN(CCCc1ccccc1)C(=O)c1ccccc1N,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1cccc(N)c1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1c(C)cccc1N,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1ccc(F)c(N)c1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1ccc(Cl)c(N)c1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1ccccc1N,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1cc(C)cc(N)c1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1cc(N)ccc1F,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1ccc(Br)cc1N,test_scaffolds
CCc1ccc(CN(C)C(=O)C(N)c2ccccc2)cc1,test_scaffolds
O=S(=O)(c1cccc2c1CCNC2)N1CCCC1,test_scaffolds
O=S(=O)(c1cccc2cnccc12)N1CCC(O)CC1,test_scaffolds
Nc1cccc(Cn2nnc3ccccc3c2=O)c1,test_scaffolds
CC1CN(S(=O)(=O)N2CCCC(CO)C2)CC(C)O1,test_scaffolds
CC(=O)N1CCC(C(NC(=O)c2cccs2)C(=O)NC2CC2)CC1,test_scaffolds
CCOc1ccccc1N1CCN(CC(=O)Nc2nccs2)CC1,test_scaffolds
Cc1csc(Cc2c(C)nc3ccc(N)cn23)n1,test_scaffolds
N#CCc1c(-c2ccc3c(c2)OCO3)nc2ccc(N)cn12,test_scaffolds
Nc1c(-c2ccc3c(c2)OCO3)nc2ccc(Cl)cn12,test_scaffolds
CC1(C)CC2CC(C)(CN2S(=O)(=O)c2ccc(N)cn2)C1,test_scaffolds
Nc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)nc1,test_scaffolds
Cc1c(C(=O)OC2CCCCC2)sc2nc(N)[nH]c(=O)c12,test_scaffolds
O=c1[nH]cccc1OCCOc1cccc2ccccc12,test_scaffolds
Nc1cc(C2OCCCO2)ccc1OCc1ccccc1,test_scaffolds
Cc1ccc(COc2ccc(C3OCCCO3)cc2N)cc1,test_scaffolds
Nc1cc(C2OCCCO2)ccc1OCc1ccc(F)cc1,test_scaffolds
Nc1cc(C2OCCCO2)ccc1OCc1ccccc1F,test_scaffolds
Cc1ccccc1COc1ccc(C2OCCCO2)cc1N,test_scaffolds
Nc1cc(C2OCCCO2)ccc1OCc1cccc(F)c1,test_scaffolds
O=c1[nH]c(-c2ccccc2)nc2scc(C3CC3)c12,test_scaffolds
COc1ccc(OCCNc2ncc(Cl)cc2N)cc1,test_scaffolds
Nc1cc(Cl)cnc1NCCN1CCOCC1,test_scaffolds
Nc1cc(Br)cnc1NCCN1CCOCC1,test_scaffolds
Nc1cc(Br)cnc1NCc1ccncc1,test_scaffolds
CCN(CC)C(=O)COc1ccc(-c2cscn2)cc1N,test_scaffolds
COCCNC(=O)COc1ccc(-c2cscn2)cc1N,test_scaffolds
CCCCNC(=O)COc1ccc(-c2cscn2)cc1N,test_scaffolds
CC(C)CNC(=O)COc1ccc(-c2cscn2)cc1N,test_scaffolds
CCC(C)NC(=O)COc1ccc(-c2cscn2)cc1N,test_scaffolds
Nc1cccc(CS(=O)(=O)N2CCCC(CO)C2)c1,test_scaffolds
Nc1ccc2nc(N3CCCC(CO)C3)ccc2c1,test_scaffolds
CC1(C)CN(CCCOc2ccccc2N)CCO1,test_scaffolds
O=C(CN1CCN(c2nc3ccccc3s2)CC1)NC1CCCC1,test_scaffolds
CNC(=O)COc1ccc(-c2cscn2)cc1N,test_scaffolds
CCCNC(=O)COc1ccc(-c2cscn2)cc1N,test_scaffolds
Nc1cc(-c2cscn2)ccc1OCCN1CCOCC1,test_scaffolds
COCCc1nc(-c2ccc(OC)c(N)c2)cs1,test_scaffolds
Cc1nc(-c2ccc(OCC(N)=O)c(N)c2)cs1,test_scaffolds
CC(C)c1nc(-c2ccc(OCC(N)=O)c(N)c2)cs1,test_scaffolds
COCCc1nc(-c2ccc(OCC(N)=O)c(N)c2)cs1,test_scaffolds
CCc1nc(-c2ccc(OCC(N)=O)c(N)c2)cs1,test_scaffolds
CCCc1nc(-c2ccc(OCC(N)=O)c(N)c2)cs1,test_scaffolds
C=CCOc1ccc(-c2csc(C(C)C)n2)cc1N,test_scaffolds
C=CCOc1ccc(-c2csc(CCOC)n2)cc1N,test_scaffolds
C=CCOc1ccc(-c2csc(CC)n2)cc1N,test_scaffolds
C=CCOc1ccc(-c2csc(CCC)n2)cc1N,test_scaffolds
CCCOc1ccc(-c2csc(CCOC)n2)cc1N,test_scaffolds
CCCOc1ccc(-c2csc(CC)n2)cc1N,test_scaffolds
CCCCOc1ccc(-c2csc(C)n2)cc1N,test_scaffolds
CC(C)c1nc(-c2ccc(OCC#N)c(N)c2)cs1,test_scaffolds
COCCc1nc(-c2ccc(OCC#N)c(N)c2)cs1,test_scaffolds
CCc1nc(-c2ccc(OCC#N)c(N)c2)cs1,test_scaffolds
CCCc1nc(-c2ccc(OCC#N)c(N)c2)cs1,test_scaffolds
CCOc1ccc(-c2csc(C(C)C)n2)cc1N,test_scaffolds
CCOc1ccc(-c2csc(CCOC)n2)cc1N,test_scaffolds
CCCc1nc(-c2ccc(OCC)c(N)c2)cs1,test_scaffolds
Cc1nc(-c2ccc(OCCC(C)C)c(N)c2)cs1,test_scaffolds
Cc1nc(-c2ccc(OCC(C)C)c(N)c2)cs1,test_scaffolds
COCCc1nc(-c2ccc(OCC(C)C)c(N)c2)cs1,test_scaffolds
CCc1nc(-c2ccc(OCC(C)C)c(N)c2)cs1,test_scaffolds
C=C(C)COc1ccc(-c2csc(C)n2)cc1N,test_scaffolds
C=C(C)COc1ccc(-c2csc(CCOC)n2)cc1N,test_scaffolds
C=C(C)COc1ccc(-c2csc(CC)n2)cc1N,test_scaffolds
CNC(=O)COc1ccc(-c2csc(C)n2)cc1N,test_scaffolds
CNC(=O)COc1ccc(-c2csc(C(C)C)n2)cc1N,test_scaffolds
CCc1nc(-c2ccc(OCC(=O)NC)c(N)c2)cs1,test_scaffolds
CCCc1nc(-c2ccc(OCC(=O)NC)c(N)c2)cs1,test_scaffolds
CCCNC(=O)COc1ccc(-c2csc(C)n2)cc1N,test_scaffolds
OCc1ccc2c(c1)N(Cc1ccccc1)CCO2,test_scaffolds
Cc1ccc(CN2CCOc3ccc(CO)cc32)cc1,test_scaffolds
OCc1ccc2c(c1)N(Cc1ccc(Cl)cc1)CCO2,test_scaffolds
OCc1ccc2c(c1)N(Cc1ccccc1Cl)CCO2,test_scaffolds
OCc1ccc2c(c1)N(Cc1ccc(F)cc1)CCO2,test_scaffolds
OCc1ccc2c(c1)N(Cc1cccc(Cl)c1)CCO2,test_scaffolds
OCc1ccc2c(c1)N(Cc1c(F)cccc1Cl)CCO2,test_scaffolds
OCc1ccc2c(c1)N(Cc1ccccc1F)CCO2,test_scaffolds
Cc1ccccc1CN1CCOc2ccc(CO)cc21,test_scaffolds
OCc1ccc2c(c1)N(Cc1cccc(F)c1)CCO2,test_scaffolds
CC1CN(Cc2cnc3ccc(N)cn23)CC(C)O1,test_scaffolds
CCOC(=O)c1nc2ccc(N)cn2c1CN1CCOCC1,test_scaffolds
COC(=O)Cc1nc2ccc(N)cn2c1CN1CCOCC1,test_scaffolds
Nc1ccc2nc(-c3ccccn3)c(CN3CCOCC3)n2c1,test_scaffolds
N#CCC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
O=c1c2cn[nH]c2nc(SCc2ccncc2)n1-c1ccccc1,test_scaffolds
Cc1ccn2cc(CSc3ncccc3C#N)nc2c1,test_scaffolds
Nc1cc(Cl)cn2cc(-c3ccc4c(c3)OCO4)nc12,test_scaffolds
Cc1c(-c2ccc3c(c2)OCO3)nc2c(N)cc(Cl)cn12,test_scaffolds
Nc1cc(Cl)cnc1NCCc1c[nH]c2ccccc12,test_scaffolds
N#Cc1ccc2nc(-c3ccc4c(c3)OCO4)cn2c1,test_scaffolds
Cc1c(-c2ccc3c(c2)OCO3)nc2ccc(C#N)cn12,test_scaffolds
N#CCc1c(-c2ccc3c(c2)OCO3)nc2ccc(F)cn12,test_scaffolds
N#Cc1c(-c2ccc3c(c2)OCO3)nc2ccc(F)cn12,test_scaffolds
OCc1c(-c2ccc3c(c2)OCO3)nc2ccc(F)cn12,test_scaffolds
Cc1c(C#N)ccc2nc(-c3ccc4c(c3)OCO4)cn12,test_scaffolds
Nc1cnc(NCCN2CCOCC2)c(Br)c1,test_scaffolds
Nc1cnc(NCc2ccncc2)c(Br)c1,test_scaffolds
Cc1csc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)n1,test_scaffolds
CC(=O)N(Cc1c(-c2ccc(C)cc2)noc1N1CCCC1)C(C)C,test_scaffolds
COCCN(Cc1c(-c2ccccc2)noc1N1CCCC1)C(C)=O,test_scaffolds
O=C(C1CC1)N1CCN(C(C(=O)N2CCCCC2)C2CCCC2)CC1,test_scaffolds
CCC(=O)N1CCN(C(C(=O)N(CC)CC)C2CCCC2)CC1,test_scaffolds
CCN(CC)C(=O)C(C1CCCC1)N1CCN(C(=O)COC)CC1,test_scaffolds
CCCN(C)C(=O)C(C1CCCC1)N1CCN(C(=O)C(C)C)CC1,test_scaffolds
CCN(C)C(=O)C(C1CCCC1)N1CCN(C(C)=O)CC1,test_scaffolds
CCN(C)C(=O)C(C1CCCC1)N1CCN(C(=O)CC(C)C)CC1,test_scaffolds
CCC(=O)N1CCN(C(C(=O)N(C)CC)C2CCCC2)CC1,test_scaffolds
CCN(C)C(=O)C(C1CCCC1)N1CCN(C(=O)COC)CC1,test_scaffolds
CCC(C)C(=O)N1CCN(C(C(=O)N(C)CC)C2CCCC2)CC1,test_scaffolds
CCN(C)C(=O)C(C1CCCC1)N1CCN(C(=O)C(C)(C)C)CC1,test_scaffolds
COCCNC(=O)C(C1CCCC1)N1CCN(C(C)=O)CC1,test_scaffolds
COCC(=O)N1CCN(C(C(=O)NC(C)C)C2CCCC2)CC1,test_scaffolds
COC(=O)N1CCN(C(C(=O)NC(C)C)C2CCCC2)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2cc(F)ccc2C)CC1,test_scaffolds
CCC(C)CNC(=O)C(C1CCCC1)N1CCN(C(C)=O)CC1,test_scaffolds
C=CCNC(=O)C(C1CCCC1)N1CCN(C(=O)CC(C)C)CC1,test_scaffolds
CCNC(=O)C(C1CCCC1)N1CCN(C(=O)CC(C)(C)C)CC1,test_scaffolds
N#CCc1c(-c2ccncc2)nc2scc(-c3cccnc3)n12,test_scaffolds
N#CCc1c(-c2ccccc2)nc2scc(-c3ccncc3)n12,test_scaffolds
Cc1nc2scc(-c3ccncc3)n2c1CC#N,test_scaffolds
CC(C)c1nc2scc(-c3ccncc3)n2c1CC#N,test_scaffolds
N#CCc1c(-c2ccco2)nc2scc(-c3ccco3)n12,test_scaffolds
N#CCc1c(-c2cccs2)nc2scc(-c3ccccn3)n12,test_scaffolds
CNC(=O)C(C1CCCC1)N1CCN(C(=O)C(C)C)CC1,test_scaffolds
CCC(=O)N1CCN(C(C(=O)NC)C2CCCC2)CC1,test_scaffolds
CCC(CC)C(=O)N1CCN(C(C(=O)NC)C2CCCC2)CC1,test_scaffolds
N#CCC1CCC(=O)c2ccc(Br)cc21,test_scaffolds
O=C(CN1C(=O)COc2ccc(O)cc21)N1CCOCC1,test_scaffolds
O=C(CN1C(=O)COc2ccc(O)cc21)Nc1ccccn1,test_scaffolds
CC1Oc2ccc(O)cc2N(CC(=O)N2CCOCC2)C1=O,test_scaffolds
O=C(CN1C(=O)COc2cc(O)ccc21)N1CCOCC1,test_scaffolds
O=C(CN1C(=O)COc2cc(O)ccc21)Nc1ccccn1,test_scaffolds
CC1Oc2cc(O)ccc2N(CC(=O)N2CCOCC2)C1=O,test_scaffolds
O=C(COc1c[nH]c(CO)cc1=O)Nc1ccccc1Cl,test_scaffolds
O=C(COc1c[nH]c(CO)cc1=O)Nc1ccccc1,test_scaffolds
O=C(COc1c[nH]c(CO)cc1=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(NC(=O)COc2c[nH]c(CO)cc2=O)cc1,test_scaffolds
CCc1ccc(NC(=O)COc2c[nH]c(CO)cc2=O)cc1,test_scaffolds
O=C(COc1c[nH]c(CO)cc1=O)Nc1ccc(F)cc1,test_scaffolds
CCc1ccccc1NC(=O)COc1c[nH]c(CO)cc1=O,test_scaffolds
O=C(COc1c[nH]c(CO)cc1=O)Nc1ccccc1F,test_scaffolds
COc1ccc(NC(=O)COc2c[nH]c(CO)cc2=O)cc1,test_scaffolds
Cc1ccccc1NC(=O)COc1c[nH]c(CO)cc1=O,test_scaffolds
Cc1ccc(NC(=O)COc2c[nH]c(CO)cc2=O)cc1C,test_scaffolds
O=C(COc1c[nH]c(CO)cc1=O)NC1CCCC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccc(C(=O)OC)cc2)CC1,test_scaffolds
O=c1cc(CO)[nH]cc1OCCN1CCOCC1,test_scaffolds
O=C(COc1coc(CO)cc1=O)NC1CCCCC1,test_scaffolds
CN(C(=O)COc1coc(CO)cc1=O)C1CCCCC1,test_scaffolds
CC(=O)c1ccc(OCCOc2cccc(C)c2)c(N)c1,test_scaffolds
CC(=O)c1ccc(OCCOc2ccc(C)cc2)c(N)c1,test_scaffolds
COc1ccc(OCCOc2ccc(C(C)=O)cc2N)cc1,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccccc1Cl,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccccc1,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(NC(=O)COc2c(C)[nH]ccc2=O)cc1,test_scaffolds
CCc1ccc(NC(=O)COc2c(C)[nH]ccc2=O)cc1,test_scaffolds
Cc1ccc(NC(=O)COc2c(C)[nH]ccc2=O)c(C)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)COc1c(C)[nH]ccc1=O,test_scaffolds
Cc1cccc(NC(=O)COc2c(C)[nH]ccc2=O)c1C,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(F)cc1,test_scaffolds
CCOc1ccccc1NC(=O)COc1c(C)[nH]ccc1=O,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccccc1C(C)C,test_scaffolds
CCc1ccccc1NC(=O)COc1c(C)[nH]ccc1=O,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccccc1F,test_scaffolds
Cc1cccc(C)c1NC(=O)COc1c(C)[nH]ccc1=O,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1cccc(Cl)c1C,test_scaffolds
COc1ccc(NC(=O)COc2c(C)[nH]ccc2=O)cc1,test_scaffolds
COc1ccccc1NC(=O)COc1c(C)[nH]ccc1=O,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
Cc1ccccc1NC(=O)COc1c(C)[nH]ccc1=O,test_scaffolds
Cc1ccc(C)c(NC(=O)COc2c(C)[nH]ccc2=O)c1,test_scaffolds
Cc1cc(C)c(NC(=O)COc2c(C)[nH]ccc2=O)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)COc2c(C)[nH]ccc2=O)cc1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)COc1c(C)[nH]ccc1=O,test_scaffolds
Cc1ccc(NC(=O)COc2c(C)[nH]ccc2=O)cc1Cl,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1cccc(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)COc2c(C)[nH]ccc2=O)cc1C,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(C(C)C)cc1,test_scaffolds
Cc1occc(=O)c1OCC(=O)NC1CCCCC1,test_scaffolds
Cc1occc(=O)c1OCC(=O)N(C)C1CCCCC1,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)NC1CCCC1,test_scaffolds
Cc1occc(=O)c1OCC(=O)OCCc1ccccc1,test_scaffolds
CC(=O)c1ccc(C)n(CC(=O)NC2CCCC2)c1=O,test_scaffolds
CC(=O)c1ccc(C)n(CCc2ccccc2)c1=O,test_scaffolds
CC(=O)c1ccc(C)n(CC(=O)Nc2nnc(C)s2)c1=O,test_scaffolds
CC(C)(C)C(=O)Cc1nc(-c2cccc(N)c2)cs1,test_scaffolds
CC(C)C(=O)Cc1nc(-c2cccc(N)c2)cs1,test_scaffolds
Nc1cccc(-c2csc(CC(=O)c3ccco3)n2)c1,test_scaffolds
COc1ccc(-c2csc(CC(=O)C(C)(C)C)n2)cc1N,test_scaffolds
COc1ccc(-c2csc(CC(=O)C(C)C)n2)cc1N,test_scaffolds
CC(C)(C)C(=O)Cc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
CC(C)C(=O)Cc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
Nc1ccc(-c2csc(CC(=O)c3ccco3)n2)cc1,test_scaffolds
Nc1cccc2[nH]c(COc3ccc(Cl)cc3)nc12,test_scaffolds
Cc1ccc(OCc2nc3c(N)cccc3[nH]2)cc1,test_scaffolds
COc1ccccc1OCc1nc2c(N)cccc2[nH]1,test_scaffolds
Cc1cccc(C)c1OCc1nc2c(N)cccc2[nH]1,test_scaffolds
COc1cccc(OCc2nc3c(N)cccc3[nH]2)c1,test_scaffolds
Cc1cccc(OCc2nc3c(N)cccc3[nH]2)c1C,test_scaffolds
CCOc1ccc(OCc2nc3c(N)cccc3[nH]2)cc1,test_scaffolds
Cc1ccc(C)c(OCc2nc3c(N)cccc3[nH]2)c1,test_scaffolds
Nc1cccc2[nH]c(COc3ccccc3Cl)nc12,test_scaffolds
Cc1nc2c(N)cccc2n1CC(=O)NCc1ccco1,test_scaffolds
Cc1nc2c(N)cccc2n1CCCc1ccccc1,test_scaffolds
CCc1nc2c(N)cccc2n1CC(=O)NCc1ccco1,test_scaffolds
COc1ccc(NC(=O)NC2CCCCC2)cc1N,test_scaffolds
NC(=O)Cn1c(COc2ccccc2)nc2c(N)cccc21,test_scaffolds
C=CCn1c(COc2ccccc2)nc2c(N)cccc21,test_scaffolds
CC(C)n1c(COc2ccccc2)nc2c(N)cccc21,test_scaffolds
CCn1c(COc2ccccc2)nc2c(N)cccc21,test_scaffolds
Cn1c(COc2ccccc2)nc2c(N)cccc21,test_scaffolds
COCn1c(COc2ccccc2)nc2c(N)cccc21,test_scaffolds
Nc1cccc2c1nc(COc1ccccc1)n2CCO,test_scaffolds
Nc1cccc2c1nc(COc1ccccc1)n2CCCO,test_scaffolds
Cn1c(COc2ccc(Cl)cc2)nc2c(N)cccc21,test_scaffolds
Cc1ccc(OCc2nc3c(N)cccc3n2C)cc1,test_scaffolds
COCn1c(COc2ccc(C)cc2)nc2c(N)cccc21,test_scaffolds
Cc1ccc(OCc2nc3c(N)cccc3n2CCO)cc1,test_scaffolds
CCn1c(COc2ccccc2OC)nc2c(N)cccc21,test_scaffolds
COc1ccccc1OCc1nc2c(N)cccc2n1C,test_scaffolds
Cc1cccc(C)c1OCc1nc2c(N)cccc2n1C,test_scaffolds
CCn1c(COc2cccc(OC)c2)nc2c(N)cccc21,test_scaffolds
COc1cccc(OCc2nc3c(N)cccc3n2C)c1,test_scaffolds
Cc1cccc(OCc2nc3c(N)cccc3n2C)c1C,test_scaffolds
CCOc1ccc(OCc2nc3c(N)cccc3n2C)cc1,test_scaffolds
Cn1c(COc2ccccc2Cl)nc2c(N)cccc21,test_scaffolds
COCc1nc2c(N)cccc2n1CCCc1ccccc1,test_scaffolds
Cc1sc2nc(-c3cccnc3)c(N)n2c1-c1ccccc1,test_scaffolds
NC(=O)NC(CC(=O)NCCc1ccccn1)c1ccc(Cl)cc1,test_scaffolds
CNc1ccc(NS(=O)(=O)CCc2ccccc2)cc1,test_scaffolds
Cc1cc(NS(=O)(=O)CCc2ccccc2)ccc1N,test_scaffolds
O=C(CN1CCN(c2ncccn2)CC1)c1ccc(F)cc1,test_scaffolds
Cc1sc2nc(-c3ccco3)c(N)n2c1-c1ccco1,test_scaffolds
CCc1sc2nc(-c3ccco3)c(N)n2c1-c1ccco1,test_scaffolds
Nc1c(-c2cccnc2)nc2scc(-c3ccccc3)n12,test_scaffolds
Cc1ccc(-c2csc3nc(-c4cccnc4)c(N)n23)cc1,test_scaffolds
Nc1c(-c2cccnc2)nc2scc(-c3ccc(F)cc3)n12,test_scaffolds
Nc1c(-c2ccncc2)nc2scc(-c3cccnc3)n12,test_scaffolds
Nc1c(-c2ccccc2)nc2scc(-c3ccncc3)n12,test_scaffolds
Cc1ccc(-c2nc3scc(-c4ccncc4)n3c2N)cc1,test_scaffolds
Nc1c(-c2ccc(F)cc2)nc2scc(-c3ccncc3)n12,test_scaffolds
CC(C)(C)c1nc2scc(-c3ccncc3)n2c1N,test_scaffolds
CC(C)c1nc2scc(-c3ccncc3)n2c1N,test_scaffolds
CCOC(=O)c1nc2scc(-c3ccncc3)n2c1N,test_scaffolds
Nc1c(-c2ccco2)nc2scc(-c3ccco3)n12,test_scaffolds
Nc1c(-c2cccs2)nc2scc(-c3ccccn3)n12,test_scaffolds
Nc1c(-c2cccs2)nc2sc3c(n12)CCCC3,test_scaffolds
Nc1c(-c2ccccc2)nc2sc3c(n12)CCC3,test_scaffolds
Nc1c(-c2ccc(F)cc2)nc2sc3c(n12)CCC3,test_scaffolds
COc1ccc(-c2nc3sc4c(n3c2N)CCC4)cc1,test_scaffolds
COc1cccc(-c2nc3sc4c(n3c2N)CCC4)c1,test_scaffolds
COc1ccccc1-c1nc2sc3c(n2c1N)CCC3,test_scaffolds
CCOc1cc(C(=O)NCCCN2CCOCC2)ccc1N,test_scaffolds
CCNC(=O)c1ccc(N)c(OCCCc2ccccc2)c1,test_scaffolds
CNC(=O)c1ccc(N)c(OCCCc2ccccc2)c1,test_scaffolds
CNC(=O)c1ccc(N)c(OCCOc2cccc(C)c2)c1,test_scaffolds
CNC(=O)c1ccc(N)c(OCCOc2ccc(C)cc2)c1,test_scaffolds
CCOc1ccc(C(=O)NCCCN2CCOCC2)cc1N,test_scaffolds
CCNC(=O)c1ccc(OCCCc2ccccc2)c(N)c1,test_scaffolds
CNC(=O)c1ccc(OCCCc2ccccc2)c(N)c1,test_scaffolds
CNC(=O)c1ccc(OCCOc2cccc(C)c2)c(N)c1,test_scaffolds
CNC(=O)c1ccc(OCCOc2ccc(C)cc2)c(N)c1,test_scaffolds
COc1ccc(C(=O)NCCCN2CCOCC2)cc1N,test_scaffolds
COc1cc(C(=O)NCCCN2CCOCC2)ccc1N,test_scaffolds
CCCc1nnc(NC(=O)COc2cccc(OC)c2)s1,test_scaffolds
Nc1ccc(F)c(NS(=O)(=O)CCc2ccccc2)c1,test_scaffolds
Cc1ccc(N)cc1NS(=O)(=O)CCc1ccccc1,test_scaffolds
Nc1ccccc1NS(=O)(=O)CCc1ccccc1,test_scaffolds
CC(C)n1ncc2cc(NC3CCOCC3)cnc21,test_scaffolds
Cc1nn(C)c(Oc2cccc(F)c2C#N)c1CO,test_scaffolds
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC1CCCCC1,test_scaffolds
CCNC(=O)N1CCN(C(C(=O)N(CC)CC)C2CCCC2)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C(=O)N(C)CC)C2CCCC2)CC1,test_scaffolds
C=CCOC1CCCN(C(=O)COc2ccc(Cl)cc2)C1,test_scaffolds
O=C(Cc1ccccc1)N1CCCC(OCc2ccccc2)C1,test_scaffolds
CCOC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
CCCOC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
O=S(=O)(c1ccccc1)N1CCCC(OCc2ccc(F)cc2)C1,test_scaffolds
O=S(=O)(c1ccccc1)N1CCCC(OCc2ccccc2)C1,test_scaffolds
Cc1ccc(NC(=O)N2CCCC(OCC3CC3)C2)cc1,test_scaffolds
CC=CCOC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
O=C(Nc1cccc(Cl)c1)N1CCCC(OCc2cccnc2)C1,test_scaffolds
Cc1ccc(NC(=O)N2CCCC(OCc3cccnc3)C2)cc1,test_scaffolds
Nc1cc2c(cc1NC1CCOCC1)NC(=O)CC2,test_scaffolds
Cc1nn(CC(=O)N(C)C2CCOCC2)c(C)c1N,test_scaffolds
CCCOc1ccccc1OCC(=O)c1ccco1,test_scaffolds
Cc1cc2ncn(CC(=O)c3ccccc3)c2cc1C,test_scaffolds
Cn1cccc1C(=O)COc1cccc(S(C)(=O)=O)c1,test_scaffolds
CS(=O)(=O)c1cccc(OCC(=O)c2ccco2)c1,test_scaffolds
CCC1COCCN1CCCOc1ccc(C#N)cc1,test_scaffolds
CCC1COCCN1CC(O)COc1ccc(C#N)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccc(F)c(F)c2)c1C,test_scaffolds
Nc1cc(-c2cccc3c2OCCO3)nn1CCO,test_scaffolds
O=C(NCCN1CCOCC1)c1cncc(-c2ccccc2Cl)c1,test_scaffolds
Cc1cccc(-c2cncc(C(=O)NCc3ccccn3)c2)c1C,test_scaffolds
Cc1cccc(C)c1-c1cncc(C(=O)NCc2ccccn2)c1,test_scaffolds
COc1cccc(OC)c1-c1cncc(C(=O)NCc2ccccn2)c1,test_scaffolds
O=C(NCCN1CCOCC1)c1cncc(-c2ccccc2F)c1,test_scaffolds
COC(=O)c1cc2c(=O)n(Cc3cccnc3)ccc2nc1C,test_scaffolds
O=C(Nc1ccc(-c2nc3cnccc3o2)c(O)c1)c1ccccc1,test_scaffolds
CC(C)NS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)no2)o1,test_scaffolds
COCc1nnc(NC(=O)c2cc(C3CC3)nc3onc(C)c23)s1,test_scaffolds
O=C(Nc1nnc(C2CCCO2)s1)c1ccccn1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3cc[nH]c3c2)c2c(C)noc2n1,test_scaffolds
Cc1nc(NC2CC2)sc1C(=O)NCCc1ccccc1,test_scaffolds
CCCc1nnsc1C(=O)N=c1[nH]c2ccccc2[nH]1,test_scaffolds
O=C(Nc1nnc(C2CC2)s1)c1csc(NC2CC2)n1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(-c2nc(-c3ccccc3)no2)o1,test_scaffolds
O=C(CCn1sc2ccccc2c1=O)NCc1ccncc1,test_scaffolds
Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3ccccn3)c12,test_scaffolds
CC(=O)N(CCC(C)C)c1nc(C)c(C(=O)NC2CCCC2)s1,test_scaffolds
O=C(Nc1ccc2[nH]c(C(F)(F)F)nc2c1)c1ccc2c(c1)OCO2,test_scaffolds
COCCCn1ccc2nc3ccn(CCOC)c(=O)c3cc2c1=O,test_scaffolds
COc1ccccc1NC(=O)Cc1noc(C(=O)NC2CCCC2)n1,test_scaffolds
CC(C)(C)NS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)no2)o1,test_scaffolds
Cn1ccc2cc(C(=O)NCc3cccnc3)ccc21,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1nnc(C2CCCO2)s1,test_scaffolds
O=C(CCc1ccccc1)N1CCN(c2ncnc3[nH]cnc23)CC1,test_scaffolds
CC(=O)Nc1ccccc1OCc1noc(C(=O)NC(C)(C)C)n1,test_scaffolds
O=C(Nc1nnc(C2CCCO2)s1)c1ccc(F)cc1,test_scaffolds
CCOC(=O)N1CCN(C(=O)C2(C)Oc3ccccc3N=C2O)CC1,test_scaffolds
Cc1nnc(NC(=O)c2cc(C(C)C)nc3onc(C)c23)s1,test_scaffolds
COC(=O)C(C)NC(=O)c1cc2ccccc2n1Cc1ccccc1,test_scaffolds
CC(=O)c1cn(CC(=O)Nc2cccc(O)c2)c2ccccc12,test_scaffolds
COc1ccc(NC(=O)Cc2ccc(F)cc2)cc1-n1cnnn1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C3CCCO3)s2)cc1,test_scaffolds
O=C(Nc1nnc(C2CC2)s1)C1(n2cnnn2)CCCCC1,test_scaffolds
COc1ccc(N2Cc3nc(=O)n(CC4CCCCC4)n3C2=O)cc1,test_scaffolds
COCc1nnc(NC(=O)Cn2nnc3ccccc3c2=O)s1,test_scaffolds
O=C(Cn1ccc2ccc(Br)cc21)Nc1ccc(O)cc1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3[nH]c(C(F)(F)F)nc3c2)cc1,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1cc(Cl)ccc1O,test_scaffolds
COc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(C)C)o3)n2)cc1,test_scaffolds
CC(=O)c1cn(CC(=O)Nc2c(F)cccc2F)c2ccccc12,test_scaffolds
CNC(=O)c1nc(COc2ccccc2NC(C)=O)no1,test_scaffolds
O=C(Nc1ccc2nc(C(F)(F)F)[nH]c2c1)c1ccncc1,test_scaffolds
O=C(Nc1ccncc1)c1cc(F)ccc1-n1cccc1,test_scaffolds
Cn1ccc2c(C(=O)N3CCC4(CC3)OCCO4)cccc21,test_scaffolds
CC(=O)c1cn(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12,test_scaffolds
COc1ccc(NC(=O)c2cccnc2)cc1-n1cnnn1,test_scaffolds
COC(=O)C(C)NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1,test_scaffolds
CC(=O)Nc1ccccc1OCc1noc(C(=O)NCC(C)C)n1,test_scaffolds
O=C(N=c1[nH]c2ccccc2[nH]1)c1snnc1-c1ccccc1,test_scaffolds
CNS(=O)(=O)c1ccc(-c2nc(-c3ccccc3OC)no2)o1,test_scaffolds
Cn1ccc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cccc21,test_scaffolds
COc1ccccc1C(=O)Nc1nnc(C2CCCO2)s1,test_scaffolds
O=C(Cn1nnc2ccccc2c1=O)NCC(=O)NC1CCCC1,test_scaffolds
COc1ccc(-n2cccn2)cc1S(=O)(=O)NCc1cccnc1,test_scaffolds
Cc1nnsc1-c1nn2c(-c3cc(F)ccc3F)nnc2s1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)no2)o1,test_scaffolds
COc1ccccc1CC(=O)Nc1ccc(OC)c(-n2cnnn2)c1,test_scaffolds
CC(=O)c1cn(CC(=O)Nc2cc(Cl)ccc2O)c2ccccc12,test_scaffolds
COc1ccc(CC(=O)Nc2nnc(C3CCCO3)s2)cc1OC,test_scaffolds
O=C(Nc1cc(-n2cnnn2)ccc1Cl)c1cccnc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2snnc2C)c1,test_scaffolds
O=C(Nc1ccc(-c2nc3cnccc3o2)c(O)c1)c1cccc(F)c1,test_scaffolds
O=C(Cn1ccc2ccc(Br)cc21)Nc1cccc(O)c1,test_scaffolds
COc1ccc(NC(=O)Cc2ccccc2)cc1-n1cnnn1,test_scaffolds
CC1(C(=O)NCc2cccnc2)Oc2ccccc2N=C1O,test_scaffolds
COc1ccc(CC(=O)Nc2ccc(OC)c(-n3cnnn3)c2)cc1,test_scaffolds
COc1ccc(CNC(=O)c2sc(NC3CC3)nc2C)cc1,test_scaffolds
O=C(Nc1ccccn1)c1ccc(-n2nnc3ccccc3c2=O)cc1,test_scaffolds
COC(=O)C(C)NC(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
O=c1c2ccc(F)cc2ncn1C1CCc2ccccc2N=C1O,test_scaffolds
Nc1c(-c2ccncc2)sc2nc(-c3ccncc3)ccc12,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)NC1Cc2ccccc2C1,test_scaffolds
O=S(=O)(c1ccc(-c2ccno2)s1)N1CCOc2ccccc21,test_scaffolds
COCCn1ccc2nc3ccn(C4CCCC4)c(=O)c3cc2c1=O,test_scaffolds
CC(C)(C)c1nnc(NC(=O)c2cc(=O)[nH]c3ccccc23)s1,test_scaffolds
CC(=O)Nc1ccccc1OCc1noc(C(N)=O)n1,test_scaffolds
OC1=Nc2c(ncn2-c2ccccc2Cl)C(c2cccnc2)C1,test_scaffolds
O=S(=O)(NCc1cccnc1)c1ccc(-n2cccn2)cc1,test_scaffolds
CN1CCN(C(=O)c2cc3occc3n2Cc2ccccc2F)CC1,test_scaffolds
CC(C)(C)c1nnc(NC(=O)Cn2nnc3ccccc3c2=O)s1,test_scaffolds
CNS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)no2)o1,test_scaffolds
CC(C)OCc1nn2c(-c3ccncc3)nnc2s1,test_scaffolds
O=C(CC1(Cn2cnnn2)CCCCC1)N1CCCCCC1,test_scaffolds
O=c1c2cc3c(=O)n(C4CCCC4)ccc3nc2ccn1CCO,test_scaffolds
NC(=O)c1ccccc1OCc1noc(C(=O)NC2CCCC2)n1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)C2(C)Oc3ccccc3N=C2O)n1,test_scaffolds
C=CCNC(=O)c1nc(COc2ccccc2NC(C)=O)no1,test_scaffolds
COc1cccc(-c2nn3c(-c4cccnc4)nnc3s2)c1OC,test_scaffolds
COc1ccccc1CNC(=O)c1sc(NC2CC2)nc1C,test_scaffolds
O=S(=O)(c1ccc(-n2cccn2)cc1)N1CCOc2ccccc21,test_scaffolds
CC1(C(=O)Nc2cccnc2)Oc2ccccc2N=C1O,test_scaffolds
CC(C)Cc1nc2ccc(NC(=O)c3ccncc3)cc2[nH]1,test_scaffolds
CCOC(=O)c1nc(COc2ccccc2C(N)=O)no1,test_scaffolds
Cc1noc2nc(C(C)C)cc(C(=O)NC3CC3)c12,test_scaffolds
OC1=Nc2c(ncn2-c2ccccc2F)C(c2cccnc2)C1,test_scaffolds
CNS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)no2)o1,test_scaffolds
Cn1ccc2c(C(=O)N=c3[nH]c4ccccc4[nH]3)cccc21,test_scaffolds
Cc1noc2nc(C(C)C)cc(C(=O)Nc3nnc(C(C)C)s3)c12,test_scaffolds
NC(=O)C1CCN(C(=O)c2snnc2-c2ccccc2)CC1,test_scaffolds
CC(=O)Nc1ccccc1OCc1noc(C(=O)NC2CCCC2)n1,test_scaffolds
O=c1c2cc(F)ccc2ncn1C1CCc2ccccc2N=C1O,test_scaffolds
Cc1nc(NC2CC2)sc1C(=O)NCc1ccc(F)cc1,test_scaffolds
OC1=Nc2nc(N3CCOCC3)sc2C(c2cccs2)C1,test_scaffolds
O=S(=O)(NC1CCCCC1)c1ccc(-n2cccn2)cc1,test_scaffolds
COCc1nnc(NC(=O)c2cc(C)nc3onc(C)c23)s1,test_scaffolds
COc1ccc(CCNC(=O)c2sc(NC3CC3)nc2C)cc1,test_scaffolds
O=C(Nc1nnc(C2CCCO2)s1)c1cccc(Cl)c1,test_scaffolds
NC(=O)c1ccccc1OCc1noc(C(=O)NCCO)n1,test_scaffolds
COCc1nnc(NC(=O)c2cc(C(C)C)nc3onc(C)c23)s1,test_scaffolds
COC(=O)c1c(C)[nH]c(-c2ccco2)c1C1C(=O)Nc2ccccc21,test_scaffolds
CNS(=O)(=O)c1ccc(-c2nc(-c3cccc(OC)c3)no2)o1,test_scaffolds
Cn1ccc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc21,test_scaffolds
COc1cccc(-n2cnc3c2N=C(O)CC3c2cccnc2)c1,test_scaffolds
COc1ccccc1CC(=O)Nc1nnc(C2CCCO2)s1,test_scaffolds
Cc1nc(NC2CC2)sc1C(=O)NCc1ccccc1,test_scaffolds
COc1ccccc1CCNC(=O)c1sc(NC2CC2)nc1C,test_scaffolds
COc1cccc(-c2noc(-c3ccc(S(=O)(=O)N(C)C)o3)n2)c1,test_scaffolds
O=C(Nc1nnc(C2CCCO2)s1)c1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1nnsc1-c1nn2c(-c3cccc(F)c3)nnc2s1,test_scaffolds
O=c1c2ccccc2ncn1C1CCc2ccccc2N=C1O,test_scaffolds
CC(=O)Nc1ccccc1OCc1noc(C(=O)NC(C)C)n1,test_scaffolds
Cn1ccc2c(C(=O)NCc3cccnc3)cccc21,test_scaffolds
CNS(=O)(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3)no2)o1,test_scaffolds
Cc1nc(NC2CC2)sc1C(=O)NCc1ccccc1Cl,test_scaffolds
COc1ccc(-c2nnsc2C(=O)N2CCN(C(C)=O)CC2)cc1,test_scaffolds
COc1ccc(-c2nnsc2C(=O)N2CCC(C(N)=O)CC2)cc1,test_scaffolds
OC1=Nc2c(ncn2-c2ccc(F)c(Cl)c2)C(c2cccnc2)C1,test_scaffolds
COc1ccccc1-c1noc(-c2ccc(S(=O)(=O)N(C)C)o2)n1,test_scaffolds
COc1ccccc1CCNC(=O)c1ccc(F)cc1-n1cnnn1,test_scaffolds
COC(=O)CCNC(=O)c1cc2ccccc2n1Cc1ccccc1,test_scaffolds
COC(=O)CNC(=O)c1ccc2ccn(Cc3ccccc3)c2c1,test_scaffolds
COc1cccc(N2Cc3nc(=O)n(CC4CCCCC4)n3C2=O)c1,test_scaffolds
Cc1noc2nc(C(C)C)cc(C(=O)Nc3ccc4c(c3)OCO4)c12,test_scaffolds
O=C(CCCn1cnc2ccccc2c1=O)NCc1ccncc1,test_scaffolds
Cc1noc2nc(C(C)C)cc(C(=O)Nc3nncs3)c12,test_scaffolds
Cc1cc2c(c(C)n1)CC(c1nc3ccccc3[nH]1)CC2,test_scaffolds
COc1ccc(NC(=O)CN2CCN(C(C)=O)CC2)cc1,test_scaffolds
O=C(CN1CCN(C(=O)c2ccccc2)CC1)c1ccc(F)cc1,test_scaffolds
O=C(CN1CCN(C(=O)c2ccccc2)CC1)c1ccccc1,test_scaffolds
Nc1ccccc1NC(=O)C1CCc2ccccc2N1,test_scaffolds
O=C(CN1CCc2ccccc2C1)NCC(=O)Nc1ccc(F)cc1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2ccc(C(C)C)cc2)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccccc2C)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1,test_scaffolds
CCc1ccc(NC(=O)CN2CCN(C(C)=O)CC2)cc1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2cccc(C)c2)CC1,test_scaffolds
CCc1ccccc1NC(=O)CN1CCN(C(C)=O)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(C)c(C)c2)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2cc(C)ccc2C)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2cccc(Cl)c2)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2cccc(C)c2C)CC1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccccc2C)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
CCCCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2cccc(Cl)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2cc(C)ccc2OC)CC1,test_scaffolds
CCCN1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,test_scaffolds
COc1ccccc1CN1Cc2ccccc2CC1C(N)=O,test_scaffolds
COc1ccc(C(=O)CN2CCN(c3ncccn3)CC2)cc1,test_scaffolds
CN(CC(=O)NCc1cccs1)Cc1nc2ccccc2c(=O)[nH]1,test_scaffolds
O=S(=O)(c1ccccc1F)N1CCN(CCc2ccccc2)CC1,test_scaffolds
CC1CC1C(=O)N1CCCC(NS(C)(=O)=O)C1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CCC(C)C)CC1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C(C)C)CC2)c1,test_scaffolds
CCc1ccc(NC(=O)C(C)N2CCN(C(C)=O)CC2)cc1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1,test_scaffolds
Nc1nc(N)nc(-c2cccc(Cl)c2Cl)n1,test_scaffolds
COc1ccc(C)cc1NC(=O)CN1CCN(C(C)=O)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)NC(C)c2ccc3ccccc3c2)CC1,test_scaffolds
CC(=O)c1ccccc1NC(=O)CN1CCN(C(C)=O)CC1,test_scaffolds
CC1(C)C2CCC1(C)C(NC(=O)c1cccc(-n3cnnn3)c1)C2,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccc(C)cc2F)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2cccc(S(C)(=O)=O)c2)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(C)cc2Cl)CC1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CN2CCN(C(C)=O)CC2)cc1,test_scaffolds
CC1CN(C(C)CNC(=O)C2(C)CC2(Cl)Cl)CC(C)O1,test_scaffolds
CCc1ccccc1NC(=O)CN1CCN(C(=O)CC(C)C)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)NC(C)c2cccs2)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2cccc3ncccc23)CC1,test_scaffolds
O=C(CN1CCc2ccccc2C1)N1CC=C(c2ccccc2)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(C(N)=O)cc2)CC1,test_scaffolds
CC(NC(=O)NCc1ccccc1)c1ccc(C#N)cc1,test_scaffolds
COc1ccc(OC)c(C(O)Cn2c(=O)[nH]c3ccccc3c2=O)c1,test_scaffolds
N#Cc1ccc(NC(=O)NCC(O)c2ccccc2F)cc1,test_scaffolds
O=C(NCCc1cccs1)c1cc(C2CC2)[nH]n1,test_scaffolds
CC(=O)Nc1cc(C(=O)Nc2nc3ccccc3[nH]2)ccc1C,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1ccccc1Cn1cccn1,test_scaffolds
O=C(NCc1ccnc(Oc2ccccc2)c1)c1ccc[nH]c1=O,test_scaffolds
COc1ccc(NC(=O)c2ccc3c(c2)CCC(=O)N3)cn1,test_scaffolds
O=C(Cc1ccc(-n2cccn2)cc1)Nc1nccs1,test_scaffolds
Cc1cnc(NC(=O)Cc2ccc(-n3cccn3)cc2)s1,test_scaffolds
Cc1ccccc1CC(=O)NCc1ccc(C#N)cc1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)Cc2ccccc2C)c1,test_scaffolds
O=C(NC1CCN(c2ncccn2)CC1)c1ccc[nH]c1=O,test_scaffolds
O=C(NCc1ccc(-n2cncn2)cc1)C1CC=CCC1,test_scaffolds
CCCN(Cc1ccc(C)cc1)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
O=C(c1cc(C2CC2)[nH]n1)N1CCCC1c1ccsc1,test_scaffolds
CCc1ccc(CNC(=O)Cc2c(C)nn(C)c2C)s1,test_scaffolds
CC(NC(=O)c1cccn1C)c1ccc(C(F)(F)F)cc1,test_scaffolds
CSc1ncccc1C(=O)NCc1nc(C)cs1,test_scaffolds
O=C(c1cc(-c2cccc(F)c2)no1)N1CCn2c1nc1ccccc12,test_scaffolds
O=C(c1cnccn1)N1CCN(c2ncc(Br)cn2)CC1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)c1ccc(N2CCOC2=O)cc1,test_scaffolds
Cn1cccc1C(=O)NCc1cc(F)cc(F)c1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccccc2NC(C)=O)C1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2ccccc2C#N)CC1,test_scaffolds
Cc1cccc(C)c1OCCNC(=O)CCc1cccnc1,test_scaffolds
O=C(NCCC1=CCCCC1)c1ccn(-c2ccccc2)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(CCNC(=O)C3CCCO3)cc2)n1,test_scaffolds
COc1ncccc1C(=O)N(C)Cc1ccc(C)o1,test_scaffolds
COC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)C2CC2)c1,test_scaffolds
C=CCSc1nnnn1CCc1cccs1,test_scaffolds
Cc1csc(NC(=O)Cc2ccc(-n3cccn3)cc2)n1,test_scaffolds
O=C(NCc1cc(Br)ccc1F)C1CC1,test_scaffolds
CC(C)CCC(C)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1,test_scaffolds
CCOCc1ccccc1CNC(=O)NC(C)c1ccccc1,test_scaffolds
CCC(C)(C)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)o1,test_scaffolds
Cc1ccccc1CC(=O)NCc1ccc(NC(=O)NC(C)C)cc1,test_scaffolds
O=C(CCn1cnc2sccc2c1=O)NCc1ccoc1,test_scaffolds
Cc1c(C(=O)NCc2ccccc2F)cnn1-c1ccccn1,test_scaffolds
CC(OCC(F)(F)F)C(=O)Nc1ccc2ccccc2n1,test_scaffolds
O=C(CCc1cccc(F)c1)NCC1CCCO1,test_scaffolds
O=C(C1CCCC1)N1CCN(Cc2ccsc2)CC1,test_scaffolds
O=C(Nc1ccc(F)c(N2CCCC2=O)c1)C1CC2CCC1C2,test_scaffolds
CCOCc1ccccc1CNC(=O)NCc1ccc(F)c(C)c1,test_scaffolds
CN1CC(C(=O)Nc2cccc(OCc3ccc(F)cc3)c2)CC1=O,test_scaffolds
Cc1ccc(CN(C)C(=O)c2ccc3nccnc3c2)c(C)c1,test_scaffolds
c1ccc(OCCSc2nnc(-c3cccnc3)o2)cc1,test_scaffolds
O=C(Cc1cccs1)Nc1cccc(-c2nnco2)c1,test_scaffolds
Cc1ccc(C(=O)NCc2ncc(-c3ccccc3)o2)s1,test_scaffolds
NC(=O)c1ccc(CNc2nccc(C(F)(F)F)n2)cc1,test_scaffolds
CC1CC(C)CN(C(=O)c2cc(=O)c3ccccc3o2)C1,test_scaffolds
Cc1ccc(C)c(COC(=O)Cc2c(C)n[nH]c2C)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
CN(CCCOc1ccc(F)cc1)C(=O)c1n[nH]c2ccccc12,test_scaffolds
COc1ccc(OC)c(C(O)CNC(=O)Nc2cccc(C)c2)c1,test_scaffolds
ClC1(Cl)CC1CSc1nnnn1C1CC1,test_scaffolds
Cc1ccc(C(C)NC(=O)CNC(=O)c2ccoc2)o1,test_scaffolds
COCc1ccc(CNC(=O)Cc2cccc(F)c2)cc1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cccc(NC(C)=O)c2)s1,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2cccn2C)c(C)o1,test_scaffolds
CC(C)c1noc(CSc2n[nH]c(=O)n2C2CC2)n1,test_scaffolds
O=C(c1ccccc1)N1CCN(CC(O)c2ccccc2Cl)CC1,test_scaffolds
O=C(NC1CCN(c2ncccn2)CC1)C1CC2CCC1C2,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccnn1C1CCCC1,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)Nc1ccncc1,test_scaffolds
Cc1cc2cc(NC(=O)c3ccc(C)s3)ccc2[nH]1,test_scaffolds
Cc1ccsc1C(=O)NCC1Cc2ccccc2O1,test_scaffolds
CN(C)c1cc(C(=O)NCc2cccs2)ccn1,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
O=C(NCCCn1cccn1)c1cc2ccccc2[nH]c1=O,test_scaffolds
CC(NC(=O)NCc1cccc(F)c1)c1ccc(C#N)cc1,test_scaffolds
N#Cc1ccc(NCCOc2cccc(F)c2)nc1,test_scaffolds
O=C(CCc1ccsc1)N1CCCC1c1ccsc1,test_scaffolds
O=C(CCc1ccsc1)Nc1cccc(Cn2cccn2)c1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cc(C(C)(C)C)nn1C,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2c(C)oc(C)c2C)CC1,test_scaffolds
CN(CCc1ccccn1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
Cc1ccsc1C(=O)NCC(C)N(C)c1ccccc1,test_scaffolds
O=C(Nc1ccc(SC2CCCC2)cc1)c1cnn2cccnc12,test_scaffolds
CC(CNC(=O)c1cc(C2CC2)[nH]n1)N(C)c1ccccc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(Cl)cc1,test_scaffolds
O=C(NCC(O)c1ccc(F)c(F)c1)Nc1ccccc1,test_scaffolds
COCc1cccc(CNC(=O)C2(C)CC2(Cl)Cl)c1,test_scaffolds
CCCC(C)NC(=O)c1cc(-c2ccco2)nc2c(C(N)=O)ncn12,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccc(C#N)cc2F)CC1,test_scaffolds
Cc1cc(C)cc(OCCC(=O)Nc2cccc(C(=O)N(C)C)c2)c1,test_scaffolds
CC(C)C(=O)Nc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
COCc1cccc(CNC(=O)Cc2ccccc2C)c1,test_scaffolds
CCn1cc(NC(=O)NCc2ccnc(OC3CCCC3)c2)cn1,test_scaffolds
O=C1CN(c2ccc(NC(=O)C3CC4CCC3C4)cn2)CCN1,test_scaffolds
Cc1ccsc1C(=O)NCc1cccnc1-n1cncn1,test_scaffolds
NC(=O)c1cccc(OCCOc2ccc(F)cc2)c1,test_scaffolds
Cc1ccc(CC(=O)NCc2ccc(C#N)cc2)cc1,test_scaffolds
O=C(Nc1ccc(F)cc1)C1CCN(C(=O)N2CCCC2)CC1,test_scaffolds
CCOC(=O)N1CCC(NC(=O)C2CCCC2)CC1,test_scaffolds
CCn1ccnc1SCc1nnc(C(C)(C)C)o1,test_scaffolds
Cc1ccc(C(=O)N2CCCC2c2ccncc2)o1,test_scaffolds
CC(C)(C)NC(=O)CN1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
COCc1cccc(CNC(=O)Cc2ccc(F)cc2)c1,test_scaffolds
Cc1cccc(C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)n1,test_scaffolds
Cc1ccc(C(=O)NCc2cccnc2-n2cncn2)s1,test_scaffolds
Cc1nc(CSc2nncn2-c2ccccc2)cs1,test_scaffolds
CC(=O)c1ccc(OCC(=O)c2cccn2C)cc1,test_scaffolds
CCN(CC)C(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
CCNc1nnc(SCc2ccoc2C(=O)OC)s1,test_scaffolds
COCCOc1ccc(NC(=O)c2ccc(C)s2)cn1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NC(C)c1cccc(OC(C)C)c1,test_scaffolds
COC(=O)c1occc1CSc1nncs1,test_scaffolds
Cn1c(=O)n(CC(=O)N2CCCCCC2)c2ccccc21,test_scaffolds
COC(=O)CCC(=O)Nc1cc(Cl)cc2cccnc12,test_scaffolds
CCS(=O)(=O)c1ccccc1NC(=O)C1CCCCC1,test_scaffolds
CN(C(=O)c1cncn1-c1ccccc1)C1CCCCC1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2ccc(OC(C)C)nc2)o1,test_scaffolds
O=C(NCC(O)c1ccc(F)cc1F)Nc1ccccc1,test_scaffolds
COCCn1cc(NC(=O)Nc2ccc(F)cc2)cn1,test_scaffolds
CC(C)(C#N)C(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,test_scaffolds
Cc1ccc(C(O)Cn2c(=O)[nH]c3ccccc3c2=O)cc1,test_scaffolds
COCCn1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cn1,test_scaffolds
CNC(=O)c1ccc(OCCOc2ccccc2F)cc1,test_scaffolds
O=c1ccccn1Cc1cc(-c2ccccc2)on1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNC(=O)c2ccoc2)o1,test_scaffolds
CC(NC(=O)NCc1ccccc1)c1ccc(NS(C)(=O)=O)cc1,test_scaffolds
COCc1ccc(CNC(=O)Cc2ccc(C)cc2)cc1,test_scaffolds
CSc1nc(C)cc(C(=O)NCc2cccnc2)n1,test_scaffolds
COC(=O)c1ccc(C(=O)NCc2cccs2)nc1,test_scaffolds
Cc1cc(=O)n2nc(NC3CCCC(C)C3C)sc2n1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1,test_scaffolds
CSc1ccccc1NC(=O)CN1CCN(C(C)=O)CC1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CN1CCN(C(C)=O)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(F)c(F)c2F)CC1,test_scaffolds
CCC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1,test_scaffolds
CCOC(=O)c1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
COC(=O)c1c2ccccc2nn1-c1ccccc1,test_scaffolds
CC(=O)N1CCN(CC(=O)N(CCC#N)c2ccccc2F)CC1,test_scaffolds
CC1CCCC(NC(=O)COC(=O)C2(C)CC2(Cl)Cl)C1C,test_scaffolds
O=C(NCCN1CCOCC1)C(O)c1ccccc1,test_scaffolds
CCOC(=O)c1c[nH]c2ccc3nccn3c2c1=O,test_scaffolds
COC(=O)C1C(=O)CC2CC3(CC21)OCC(C)(C)CO3,test_scaffolds
CC(C)(C)OC(=O)NCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Nc1ccnc2cc(C(F)(F)F)cc(C(F)(F)F)c12,test_scaffolds
OCCNc1cc(C(F)(F)F)nc2ccccc12,test_scaffolds
OCCNc1ccnc2c(C(F)(F)F)cccc12,test_scaffolds
COc1ccc(-c2cc(-c3nn4c(C)nnc4s3)no2)cc1F,test_scaffolds
Cc1nnc2sc(-c3cc(-c4ccccc4)on3)nn12,test_scaffolds
Cc1cc(C(=O)Nc2cccc(C(=O)N(C)c3ccccc3)c2)on1,test_scaffolds
N#CCCN(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1,test_scaffolds
CN(C)C(=O)CCc1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
CN(C)C(=O)CCc1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
Cc1c(NC(=O)c2cccs2)cccc1NC(=O)C1CC1,test_scaffolds
Cc1c(NC(=O)c2cccnc2)cccc1NC(=O)C1CC1,test_scaffolds
O=C(CCC1NC(=O)c2ccccc2NC1=O)NCc1ccncc1,test_scaffolds
O=C(CCC1NC(=O)c2ccccc2NC1=O)NC1CCCC1,test_scaffolds
CCS(=O)(=O)N1CCN(CC(=O)Nc2ccc(C)cc2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(CC(=O)Nc2ccccc2OC)CC1,test_scaffolds
CC(NC(=O)c1nc2ncccn2n1)c1cccc(-n2cccc2)c1,test_scaffolds
Cc1nnc2sc(-c3cccc(Cn4cc(Cl)cn4)c3)nn12,test_scaffolds
C=CCN(C(=O)c1ccnn1C)c1nc(C)c(C(=O)OCC)s1,test_scaffolds
Cc1cc(C(F)(F)F)nc(NC(C)Cn2cccn2)n1,test_scaffolds
Cc1cc(C(F)(F)F)nc(NC(C)Cn2nc(C)cc2C)n1,test_scaffolds
C=CCNc1nc(-c2ccco2)cc(C(F)(F)F)n1,test_scaffolds
O=C(c1cc(C2CC2)[nH]n1)N1CCN(Cc2cccs2)CC1,test_scaffolds
CCn1ccc(C(C)NC(=O)c2cc(C3CC3)nc3onc(C)c23)n1,test_scaffolds
O=C(Cn1nc(C(F)F)c2c1CCC2)Nc1ccc(Cl)cn1,test_scaffolds
Cc1cc(C(=O)Nc2ccnn2C)c2c(C)noc2n1,test_scaffolds
CCn1ccc(CN(C)C(=O)c2cc(C3CC3)nc3onc(C)c23)n1,test_scaffolds
CCn1ccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C)n1,test_scaffolds
CCn1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3C)n1,test_scaffolds
CCCn1ncc2c(C(=O)Nc3ccn(CC)n3)cc(C3CC3)nc21,test_scaffolds
O=c1c2cc(C3CC3)nn2c(=O)c2cc(C3CC3)nn12,test_scaffolds
Cc1cc(C(F)(F)F)nn1Cc1noc(C(N)=O)n1,test_scaffolds
CCCNC(=O)c1nc(Cn2nc(C(F)(F)F)cc2C)no1,test_scaffolds
CCn1c(SCc2ccc(C(=O)OC)o2)nc2cnn(C)c2c1=O,test_scaffolds
CCn1c(SCc2nonc2C)nc2sc(C)cc2c1=O,test_scaffolds
CCN(Cc1c(C)nn(CC)c1C)S(=O)(=O)c1cccs1,test_scaffolds
Cc1cc(NC(=O)c2cc(C3CC3)nc3c2cnn3C)nn1C(C)C,test_scaffolds
CCCn1ccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C)n1,test_scaffolds
CC(C)n1ccc(NC(=O)c2cc(C3CC3)nc3c2cnn3C)n1,test_scaffolds
Cn1cc(Cl)c(NC(=O)c2cc(C3CC3)nc3c2cnn3C)n1,test_scaffolds
Cc1c(Cl)c(NC(=O)c2cc(C3CC3)nc3c2cnn3C)nn1C,test_scaffolds
Cc1cc(C(=O)Nc2nc3ccccc3n2C)c2cnn(C)c2n1,test_scaffolds
CC1CCCCN1C(=O)c1cc(C2CC2)nc2c1cnn2C,test_scaffolds
CC1CCCN(C(=O)c2cc(C3CC3)nc3c2cnn3C)C1,test_scaffolds
Cc1noc2nc(-c3ccco3)cc(C(=O)NCc3ccnn3C)c12,test_scaffolds
Cc1cc(C(=O)Nc2cccc(-c3ccno3)c2)c2c(C)noc2n1,test_scaffolds
CCCCCNC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
Cn1nc(C(=O)N2CCCCCC2)cc1C(=O)N1CCCCCC1,test_scaffolds
CC(C)CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O,test_scaffolds
CC(C)(C)CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O,test_scaffolds
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)C)o1,test_scaffolds
Cc1cc(C(F)(F)F)nc(NCCn2nc(C)cc2C)n1,test_scaffolds
Cc1nn(C)cc1-c1cc(C(F)F)nc(N2CCC(C)CC2)n1,test_scaffolds
Cc1c(Cl)c(NC(=O)c2nc3ncccn3n2)nn1C,test_scaffolds
Cc1ccnc(NC(=O)c2nc3ncccn3n2)c1,test_scaffolds
COc1cccc(NC(=O)c2cc(C3CC3)nc3ncnn23)c1OC,test_scaffolds
Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC3)n2ncnc2n1,test_scaffolds
O=C(c1cccc(F)c1)N1CCCC1c1ccccc1F,test_scaffolds
CC1CCN(C(=O)CCNC(=O)c2ccco2)c2ccccc2S1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCC(C)Sc2ccccc21,test_scaffolds
Cc1cccc(C2CCCN2C(=O)c2ccc(F)cc2)c1,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2ccccc2Cl)cc1OC,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2ccccc2C)cc1OC,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2cccc(F)c2)cc1OC,test_scaffolds
COc1ccc(NC(=O)N2CCCC2c2cccc(F)c2)cc1OC,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2cccc(C)c2)cc1OC,test_scaffolds
COc1ccc(NC(=O)N2CCCC2c2ccccc2F)cc1OC,test_scaffolds
O=C(c1ccc(F)cc1)N1CCCC1c1ccccc1F,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2ccc(C)cc2)cc1OC,test_scaffolds
O=C(c1ccccc1F)N1CCCC1c1ccccc1F,test_scaffolds
COc1ccc(NC(=O)N2CCCC2c2ccc(F)cc2)cc1OC,test_scaffolds
C=CCNC(=O)CCn1c(=O)cc(C(F)F)c2cn(CC)nc21,test_scaffolds
COC(=O)CNC(=O)CCn1c(=O)cc(C(F)F)c2cn(C)nc21,test_scaffolds
CCC1=C(C(=O)OC)C(c2cc(C)nn2C)n2ncnc2N1,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc(C(=O)OC(C)C)cc1,test_scaffolds
CCc1cc(C(=O)N(CC)CC)c2c(C)nn(-c3ccccc3)c2n1,test_scaffolds
CCCn1nc(C(=O)NCc2nc3ccccc3s2)ccc1=O,test_scaffolds
CC(Sc1ccccc1)C(=O)NCC(C)(C)N1CCOCC1,test_scaffolds
O=C(CC1CCCCC1)NCc1ccc2c(c1)OCCO2,test_scaffolds
CC(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCCO3)CC1,test_scaffolds
CCc1ccc(C(C)NC(=O)C(NC(=O)c2ccco2)C(C)C)cc1,test_scaffolds
O=C(Nc1ccc2ccccc2c1)c1n[nH]cc1Cl,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccc(F)c(F)c2)c1C,test_scaffolds
O=C(NC1CCOc2ccccc21)c1ccc(Br)cc1,test_scaffolds
CC(C)CC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
CCC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
CCCC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1,test_scaffolds
O=C(NCC1CCCO1)c1nn(-c2ccccc2)c(=O)c2ccccc12,test_scaffolds
CS(=O)(=O)c1nsc(NC(=O)CCCc2ccccc2)n1,test_scaffolds
CCOCCCNC(=O)c1cc2c(ccc3ccccc32)oc1=O,test_scaffolds
C=CCNC(=O)c1cc2c(ccc3ccccc32)oc1=O,test_scaffolds
CNc1oc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C#N,test_scaffolds
CC(C)NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
CCOC(=O)c1[nH]c(=O)n(-c2ccccc2Cl)c1C,test_scaffolds
COc1ccc(-c2csc(NC(=O)CC(C)(C)C)n2)cc1OC,test_scaffolds
COCC(C)NC(=O)CSc1cc(C)c2ccccc2n1,test_scaffolds
O=C(COc1ccccc1F)Nc1nc2cc3c(cc2s1)OCO3,test_scaffolds
O=C(COc1ccc(F)cc1)Nc1nc2cc3c(cc2s1)OCO3,test_scaffolds
O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CCCC1,test_scaffolds
CCc1cccc2sc(NC(=O)c3cn(C)nc3OC)nc12,test_scaffolds
COc1ccc(Cl)cc1-n1c(C)cc(=O)cc1C,test_scaffolds
COc1nn(C)cc1C(=O)N=c1sc2cc3c(cc2n1C)OCO3,test_scaffolds
Cn1c(=NC(=O)c2cnccn2)sc2cc3c(cc21)OCO3,test_scaffolds
CCn1c(=NC(=O)c2cnccn2)sc2cc3c(cc21)OCO3,test_scaffolds
Cc1ccc(-n2nnc(C(=O)NC3CCCCC3)c2C2CC2)cc1,test_scaffolds
CCc1nnc(NC(=O)c2nnn(-c3ccccc3C)c2N)s1,test_scaffolds
COc1cc(C)c(S(=O)(=O)N2CCCC2)cc1Br,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC2)c(C)cc1Br,test_scaffolds
O=S(=O)(c1ccc(Cl)cc1Cl)N1CCCC1,test_scaffolds
Cc1cc(Cl)c(Cl)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CCCCOc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCOc1cc(S(=O)(=O)n2nnc3ccccc32)c(C)cc1C,test_scaffolds
O=C(CCc1ccco1)N1CCC(c2nc3ccccc3o2)CC1,test_scaffolds
Cc1cccc(OC(=O)c2ccc(-n3cnnn3)cc2)c1,test_scaffolds
CC(NC(=O)Cn1c(=O)oc2ccccc21)c1ccc2ccccc2c1,test_scaffolds
CCOC(=O)CSc1nc2oc(C)c(C)c2c(=O)[nH]1,test_scaffolds
CCOC(=O)CCSc1nc2oc(C)c(C)c2c(=O)[nH]1,test_scaffolds
CCOC(=O)CCCSc1nc2oc(C)c(C)c2c(=O)[nH]1,test_scaffolds
O=C(NCc1ccccn1)c1cn2ccccc2n1,test_scaffolds
CCOC(=O)c1cc(=O)[nH]c2nn(C(C)C)c(C)c12,test_scaffolds
CCCn1nc2[nH]c(=O)cc(C(=O)OCC)c2c1C,test_scaffolds
CCOC(=O)c1cc(=O)[nH]c2c1cnn2Cc1ccc(OC)cc1,test_scaffolds
CCCn1nc(C2CC2)c2c(C(=O)OCC)cc(=O)[nH]c21,test_scaffolds
CCOC(=O)c1cc(=O)[nH]c2c1c(C)nn2Cc1ccc(C)cc1,test_scaffolds
Cc1nnc(NCc2cccnc2)c2nn(-c3ccccc3)c(C)c12,test_scaffolds
Cc1ccc(-n2nc3c(NCc4cccnc4)nnc(C)c3c2C)cc1,test_scaffolds
c1ccc(Cn2nnnc2SCc2nc3ccccc3[nH]2)cc1,test_scaffolds
CNC(=O)Cn1ccn(-c2cccc(Cl)c2)c1=O,test_scaffolds
Cc1oc(=O)oc1CSc1n[nH]c(=O)n1C1CCCCC1,test_scaffolds
COc1ccc(-c2nnc(SC3COC(=O)C3)n2C)cc1,test_scaffolds
O=C(Cc1ccccc1)NCCC(=O)Oc1ccc(Cl)cc1,test_scaffolds
COC(=O)c1ccc2nc(NC(=O)c3cn(C)nc3OC)sc2c1,test_scaffolds
Cc1cc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)o1,test_scaffolds
Cc1nnsc1C(=O)Nc1nnc(-c2cccs2)o1,test_scaffolds
Cc1c(-c2ccn[nH]2)sc2nc3ccccc3n12,test_scaffolds
COCCN(Cc1cccs1)C(=O)C1CC(=O)Nc2ccccc21,test_scaffolds
CCOc1ccc(S(=O)(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
O=C(CNS(=O)(=O)c1cccc(F)c1)N1CCCC1,test_scaffolds
O=C(CNS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CCCC1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCCC1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1F)N1CCCC1,test_scaffolds
O=C(CNS(=O)(=O)c1cccc(Cl)c1)N1CCCC1,test_scaffolds
O=C(CNS(=O)(=O)c1c(F)cccc1F)N1CCCC1,test_scaffolds
O=C(Cc1ccc2c(c1)OCCO2)Nc1ccc(N2CCCC2)nc1,test_scaffolds
Cc1cccc(CC(=O)Nc2nnc(-c3ccc4c(c3)OCO4)o2)c1,test_scaffolds
Cc1nnsc1C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)o1,test_scaffolds
COc1cccc(CNC(=O)CSc2nc3ccccc3n2C)c1,test_scaffolds
Cc1ccc(Cc2nnc(NC(=O)c3cccs3)o2)cc1,test_scaffolds
Cc1ccc(Cc2nnc(NC(=O)c3ccco3)o2)cc1,test_scaffolds
Cc1cc(C(=O)COC(=O)c2cn(C)c3ccccc23)c(C)[nH]1,test_scaffolds
CC(C)c1ccc(Cc2nnc(NC(=O)c3ccco3)o2)cc1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(Cc3ccc(C(C)C)cc3)o2)no1,test_scaffolds
O=C(Cc1csc(NC(=O)c2cnccn2)n1)Nc1cccnc1,test_scaffolds
CCc1ccc(Cc2nnc(NC(=O)c3cccs3)o2)cc1,test_scaffolds
CCc1ccc(Cc2nnc(NC(=O)c3ccco3)o2)cc1,test_scaffolds
CCc1ccc(Cc2nnc(NC(=O)c3cc(C)on3)o2)cc1,test_scaffolds
CSc1ccc(Cc2nnc(NC(=O)c3cccs3)o2)cc1,test_scaffolds
CSc1ccc(Cc2nnc(NC(=O)c3ccco3)o2)cc1,test_scaffolds
CSc1ccc(Cc2nnc(NC(=O)c3cc(C)on3)o2)cc1,test_scaffolds
Cc1ccc(Cc2nnc(NC(=O)c3cccs3)o2)cc1C,test_scaffolds
Cc1ccc(Cc2nnc(NC(=O)c3ccco3)o2)cc1C,test_scaffolds
Cc1cc(C(=O)Nc2nnc(Cc3ccc(C)c(C)c3)o2)no1,test_scaffolds
CC(C)Sc1ccc(Cc2nnc(NC(=O)c3ccco3)o2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(Cc2nnc(NC(=O)c3ccco3)o2)cc1,test_scaffolds
CCSc1ccc(Cc2nnc(NC(=O)c3ccco3)o2)cc1,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1cnc2c(c1)c(C)nn2C,test_scaffolds
CC(C)NC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
O=S(=O)(c1cccc2cnccc12)N1CCCCC1,test_scaffolds
CC1CCCCN1S(=O)(=O)c1cccc2cnccc12,test_scaffolds
CC1CCCN(S(=O)(=O)c2cccc3cnccc23)C1,test_scaffolds
CC1CCN(S(=O)(=O)c2cccc3cnccc23)CC1,test_scaffolds
CCC1CCCCN1S(=O)(=O)c1cccc2cnccc12,test_scaffolds
COC(=O)C1CCN(S(=O)(=O)c2cccc3cnccc23)CC1,test_scaffolds
CSc1ncccc1C(=O)NCc1cc(-c2ccccc2)on1,test_scaffolds
O=C(CSc1ncccn1)NCc1cc(-c2cccs2)on1,test_scaffolds
O=C(NCc1cc(-c2cccs2)on1)c1cnccn1,test_scaffolds
Cn1cccc(C(=O)NCc2cc(-c3cccs3)on2)c1=O,test_scaffolds
Cc1nnsc1C(=O)NCc1cc(-c2ccco2)on1,test_scaffolds
O=C(Cc1noc2ccccc12)NCc1cc(-c2ccco2)on1,test_scaffolds
Cc1nc2ccccn2c1C(=O)OCc1cc(-c2ccco2)on1,test_scaffolds
Cc1cc(C)cc(-c2nnc(NC(=O)c3cc(C)oc3C)o2)c1,test_scaffolds
Cc1nn(Cc2cccc(F)c2)c(=O)c2c1cnn2C(C)(C)C,test_scaffolds
Cc1nn(Cc2ccc(F)cc2)c(=O)c2c1cnn2C(C)(C)C,test_scaffolds
Cc1nn(Cc2ccccc2F)c(=O)c2c1cnn2C(C)(C)C,test_scaffolds
COc1cccc(Cn2nc(C)c3cnn(C(C)(C)C)c3c2=O)c1,test_scaffolds
Cc1nn(CC(=O)NC2CCCC2)c(=O)c2c1cnn2C(C)(C)C,test_scaffolds
Cc1ccccc1Cn1nc(C)c2cnn(C(C)(C)C)c2c1=O,test_scaffolds
Cc1ccc(Cn2nc(C)c3cnn(C(C)(C)C)c3c2=O)cc1,test_scaffolds
Cc1nn(CCc2ccccc2)c(=O)c2c1cnn2C(C)(C)C,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CCOC(=O)CCSc1nnnn1C1CCCC1,test_scaffolds
Nc1ccccc1OCC(O)CN1CCOCC1,test_scaffolds
Nc1cccc(OCC(O)CN2CCOCC2)c1,test_scaffolds
CC1CN(CC(O)COc2cccc(N)c2)CCO1,test_scaffolds
N#Cc1cccc(OCCOc2ccccc2N)c1,test_scaffolds
Nc1cccc(OCCCOc2ccc3c(c2)CCC3)c1,test_scaffolds
Cc1cc(=O)[nH]c(SCCOc2ccccc2N)n1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)NCCCN1CCCCCC1=O,test_scaffolds
Cc1noc(C)c1CSc1ccccc1C(=O)N1CCC(C)CC1,test_scaffolds
O=C(NCC1CCCO1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,test_scaffolds
Cc1oc(-c2ccccc2)nc1C(=O)NCC1CCCO1,test_scaffolds
CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCC1CCCO1,test_scaffolds
COc1nn(C)cc1C(=O)Nc1nc2c(SC)cccc2s1,test_scaffolds
CCOc1ccc(-c2nnc(NC(=O)C3CC3)o2)cc1,test_scaffolds
CCOc1ccc(-c2nnc(NC(=O)C3CC3)o2)cc1OCC,test_scaffolds
O=C(Nc1nnc(-c2cccc(Br)c2)o1)C1CC1,test_scaffolds
O=C(Nc1nnc(-c2cc(Cl)cc(Cl)c2)o1)C1CC1,test_scaffolds
Cc1cc(C)cc(-c2nnc(NC(=O)C3CC3)o2)c1,test_scaffolds
O=C(Nc1nnc(-c2ccc(Cl)cc2Cl)o1)C1CC1,test_scaffolds
COCC(C)NC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
COc1ccc2cc(C(C)C(=O)N3CCN(C(C)=O)CC3)ccc2c1,test_scaffolds
COc1cc2nc(NC(=O)c3cn(C)nc3OC)sc2cc1OC,test_scaffolds
CCCn1nc(-c2ccco2)c2sc(N3CCCCC3)nc2c1=O,test_scaffolds
Cn1cc(C(=O)N2CCCCCC2)cc(NC(=O)C2CC2)c1=O,test_scaffolds
CC1Oc2ccccc2OC1C(=O)N(C)Cc1ccsc1,test_scaffolds
CC(NC(N)=O)C(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1ccc2nc(N3CCN(C(=O)c4cnccn4)CC3)sc2c1,test_scaffolds
O=C(c1cnccn1)N1CCN(c2nc3ccc(F)cc3s2)CC1,test_scaffolds
Cc1cccc2sc(N3CCN(C(=O)c4cnccn4)CC3)nc12,test_scaffolds
O=C(c1cnccn1)N1CCN(c2nc3c(F)cccc3s2)CC1,test_scaffolds
Cc1nnsc1C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1,test_scaffolds
CCc1sc(C(=O)Nc2nnc(C3CC3)s2)cc1C,test_scaffolds
CCCCc1nnc(NC(=O)c2cc(C)c(C)s2)s1,test_scaffolds
Cc1cc(F)ccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
Cc1cc(C)c(NC(=O)COC(=O)c2cc(C)[nH]n2)c(C)c1,test_scaffolds
CCCc1noc(Cn2cnc3c(Cl)cc(Cl)cc3c2=O)n1,test_scaffolds
CCn1c(=O)c2c(nc(NCCc3ccccc3)n2C)n(C)c1=O,test_scaffolds
CN(C)S(=O)(=O)c1ccc(-c2nnc(NC(=O)C3CC3)o2)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(-c2nnc(NC(=O)C3CC3)o2)cc1,test_scaffolds
CSc1ccc(-c2nnc(NC(=O)c3cc(C)oc3C)o2)cc1,test_scaffolds
CSc1cccc(-c2nnc(NC(=O)c3cc(C)oc3C)o2)c1,test_scaffolds
COc1nn(C)cc1C(=O)Nc1nc2c(C)c(Cl)ccc2s1,test_scaffolds
COc1nn(C)cc1C(=O)Nc1nc2c(C)ccc(C)c2s1,test_scaffolds
COc1nn(C)cc1C(=O)Nc1nc2c(OC)ccc(OC)c2s1,test_scaffolds
COc1nn(C)cc1C(=O)Nc1nc2cc(C)cc(C)c2s1,test_scaffolds
COc1nn(C)cc1C(=O)Nc1nc2c(C)cc(Cl)cc2s1,test_scaffolds
COc1nn(C)cc1C(=O)Nc1nc2c(OC)ccc(C)c2s1,test_scaffolds
COc1nn(C)cc1C(=O)Nc1nc2c(F)cccc2s1,test_scaffolds
COc1nn(C)cc1C(=O)Nc1nc2c(F)cc(F)cc2s1,test_scaffolds
COCCNC(=O)c1c2c(nc3ccc(C)cc13)CCCC2,test_scaffolds
COCCNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
COCCCNC(=O)c1c2c(nc3ccc(C)cc13)CCCC2,test_scaffolds
COc1ccc(CNC(=O)C(C)(C)c2ccccc2)cc1OC,test_scaffolds
NC(=O)Nc1ccc(C(=O)NCCc2cccs2)cc1,test_scaffolds
COc1nn(C)cc1C(=O)Nc1nc2cc(C)c(C)cc2s1,test_scaffolds
O=C(NCCCN1CCOC(c2ccccc2)C1)c1ccco1,test_scaffolds
CCc1ccc(-c2csc(NC(=O)COC)n2)cc1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
O=C(Nc1ccncc1)c1sccc1-n1cccc1,test_scaffolds
O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C1CCCO1,test_scaffolds
CN(Cc1cccs1)C(=O)Cn1cnc2ccccc21,test_scaffolds
COCCNC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
COCCCNC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1nc2ccc(NC(=O)c3nn(C)cc3C)cc2s1,test_scaffolds
CCCNC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
COCC(C)NC(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
CC(C)c1cc(=O)n(CC(=O)NC2CCCCC2)cn1,test_scaffolds
O=C(NCc1ccncc1)c1csc(Nc2cccc(Cl)c2)n1,test_scaffolds
O=C(Cc1cccc2ccccc12)NCCn1ncccc1=O,test_scaffolds
COc1nn(C)cc1C(=O)Nc1nc2ccc(SC)cc2s1,test_scaffolds
CN(Cc1ccco1)C(=O)c1cccnc1Sc1ccccc1,test_scaffolds
Cc1noc(C)c1COc1ccc(C(=O)N=c2sccn2C)cc1,test_scaffolds
Cc1nc(N2CCN(C(=O)C3CCCO3)CC2)cc(-n2cccn2)n1,test_scaffolds
COc1ccccc1C(=O)NCCNc1ccc(C)nn1,test_scaffolds
COCCn1cc(C(=O)Nc2cc(C)cc(C)c2)c2n[nH]c(=O)c-2c1,test_scaffolds
O=C(c1ccccn1)N1CCN(Cc2nc3ccccc3[nH]2)CC1,test_scaffolds
Cc1nc(NCCNC(=O)c2cccs2)cc(N2CCCC2)n1,test_scaffolds
Cc1nc(NCCNC(=O)CC(C)C)cc(N2CCOCC2)n1,test_scaffolds
Cc1nc(NCCNS(C)(=O)=O)cc(N2CCOCC2)n1,test_scaffolds
COc1cccc2c(SCC(=O)NCc3ccco3)nccc12,test_scaffolds
NC(=O)CSc1nccc2c(OCc3ccc(F)cc3)cccc12,test_scaffolds
O=C(COc1ccc2c(c1)C(=O)CC2)Nc1ccc(Cl)cn1,test_scaffolds
Cc1cccnc1NC(=O)COc1ccc2c(c1)C(=O)CC2,test_scaffolds
O=C(CN1CCN(C(=O)c2ccccc2)CC1)c1ccco1,test_scaffolds
Cc1cc(NC(=O)CN2CCN(CC(=O)c3cccs3)CC2)no1,test_scaffolds
O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)c1ccco1,test_scaffolds
O=C(Cc1csc(-n2cccc2)n1)NCc1nc2ccccc2[nH]1,test_scaffolds
O=C(Cc1csc(-n2cccc2)n1)N1CCn2c1nc1ccccc12,test_scaffolds
Cc1ccc2c(NC(=O)Cc3csc(-n4cccc4)n3)cccc2n1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCN(c2ccccc2F)CC1,test_scaffolds
c1ccc(CSc2cc(N3CCOCC3)ncn2)cc1,test_scaffolds
CCCNC(=O)CSc1cc(N2CCOCC2)ncn1,test_scaffolds
Fc1cccc(Cl)c1CSc1cc(N2CCOCC2)ncn1,test_scaffolds
O=C(CSc1cc(N2CCCC2)ncn1)NCc1cccs1,test_scaffolds
Cc1nc2ccccc2n1CC1CCN(S(=O)(=O)C2CC2)CC1,test_scaffolds
CCOC(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1,test_scaffolds
CNC(=O)c1ccc2c(c1)ncn2-c1ccc(C)cc1C,test_scaffolds
COCCCNC(=O)c1ccc2c(c1)ncn2-c1ccccc1,test_scaffolds
O=C(NCC(F)(F)F)c1ccc2c(c1)ncn2-c1ccccc1,test_scaffolds
COC(=O)Nc1nc(CC(=O)NCc2nc3ccccc3[nH]2)cs1,test_scaffolds
COCCNC(=O)Nc1nc(-c2ccccc2)c(C(C)=O)s1,test_scaffolds
COCCNC(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
O=C1CN(C(=O)NCc2cccs2)c2ccccc2N1,test_scaffolds
CC(C)C(=O)NCCNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
CC(C)C(=O)NCCNC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
COc1nn(C)cc1C(=O)Nc1nc2c(s1)COc1ccccc1-2,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)Nc1nnc(-c2ccco2)o1,test_scaffolds
COc1nn(C)cc1C(=O)Nc1nc2c(C)ccc(Cl)c2s1,test_scaffolds
CS(=O)(=O)NCC1CCC(C(=O)Nc2ccccc2)CC1,test_scaffolds
CS(=O)(=O)NCC1CCC(C(=O)NCc2cccs2)CC1,test_scaffolds
Cc1nc(CSc2cc(-c3ccccc3)ncn2)cs1,test_scaffolds
Cc1ccc2c(NC(=O)c3cc(-c4ccco4)on3)cccc2n1,test_scaffolds
O=C(Nc1ccc(-n2cnnn2)cc1)c1cc(-c2ccco2)on1,test_scaffolds
COc1ccc2c(c1)CCN(C(=O)c1cc(-c3ccco3)[nH]n1)C2,test_scaffolds
O=C(NCCn1ncccc1=O)c1cc(-c2ccco2)n[nH]1,test_scaffolds
Cc1nnsc1C(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1,test_scaffolds
COc1ccc2c(c1)CCCN2C(=O)c1cccc(NC(C)=O)c1,test_scaffolds
O=C(NCCc1cccs1)c1ccc(F)cc1F,test_scaffolds
O=C(C1CCC1)N(CCN1CCOCC1)c1nc2ccccc2s1,test_scaffolds
O=C(NC(c1ccccc1)c1ccccn1)c1cnccn1,test_scaffolds
CC(C)C(=O)NCCNC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2cccc(C)c2C)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccc(F)cc2Cl)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)CCOc2cc(C)ccc2C)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)CC2CCCCC2)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2nc3nc(C)cc(C)n3n2)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2c(F)cccc2Cl)cc1,test_scaffolds
CC1CC1C(=O)NCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)C2CCCC2)s1,test_scaffolds
COc1ccc(S(N)(=O)=O)cc1CNC(=O)C1CC1,test_scaffolds
COc1ccc(N)cc1CN1CCN(C(C)=O)CC1,test_scaffolds
Cc1nc(CSc2ccc(C(F)(F)F)cc2N)no1,test_scaffolds
COc1cccc(N2CC(C(=O)NCc3ccc(C)n3C)CC2=O)c1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)CSc3nccn3C)CC2)c1,test_scaffolds
CCOC(=O)c1cnc2cc3c(cc2c1Cl)COC3,test_scaffolds
Nc1ccc2c(n1)n(Cc1ccccc1)c(=O)n2Cc1ccccc1,test_scaffolds
CN(Cc1ccc(F)cc1F)C(=O)C1CCCN(S(C)(=O)=O)C1,test_scaffolds
CC1Cc2cc(C(=O)OCc3ccccn3)ccc2N1S(C)(=O)=O,test_scaffolds
CN(CC1COc2ccccc2O1)C(=O)c1cc(Cl)ccc1O,test_scaffolds
Cc1ccc(F)c(NC(=O)c2nn(C)c(=O)c3ccccc23)c1,test_scaffolds
Cc1ccsc1C(=O)Nc1nnc(C2CC2)s1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)C1CCCN(S(C)(=O)=O)C1,test_scaffolds
COc1ccc(OCCC(=O)NCc2cccs2)cc1,test_scaffolds
COc1ccccc1OCCC(=O)NCc1cccs1,test_scaffolds
O=C(CC1OC(=O)c2ccccc21)NCCc1ccc(Cl)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)CCOc2ccc(Cl)cc2)c1C,test_scaffolds
O=C(CCC(=O)c1ccc(F)cc1)NCc1ccc2c(c1)OCCO2,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)CCc1ccccc1O,test_scaffolds
Cc1n[nH]c(=O)c(C(=O)Nc2c(C)n[nH]c2C)c1C,test_scaffolds
Cc1ccc(CCC(=O)Nc2c(C)n[nH]c2C)cc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)CCc1ccc(F)cc1,test_scaffolds
CCc1ccc(CCC(=O)Nc2c(C)n[nH]c2C)cc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)CCc1ccc(Cl)cc1Cl,test_scaffolds
CCOc1ccccc1CCC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)CCc1ccc(F)c(F)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)c1cc(=O)c2ccccc2o1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1Cl,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(Cl)c1,test_scaffolds
Cc1n[nH]c(C)c1NCc1cc(Br)c2c(c1)OCO2,test_scaffolds
CC(NC(=O)c1cccc(-n2cnnn2)c1)c1cccc2ccccc12,test_scaffolds
CC(C)C(=O)NCCNC(=O)CSc1nc2ccccc2o1,test_scaffolds
Cc1n[nH]c(C)c1NC(C)c1ccc2c(c1)OCO2,test_scaffolds
Cc1n[nH]c(C)c1NS(=O)(=O)c1cccnc1,test_scaffolds
Cc1n[nH]c(C)c1NS(=O)(=O)N(C)C1CCCCC1,test_scaffolds
Cc1oncc1C(=O)N(CCO)c1ccccc1N,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
CCOCC(=O)Nc1nc(-c2cccc(N)c2)cs1,test_scaffolds
CCC(C)C(=O)Nc1nc(-c2cccc(N)c2)cs1,test_scaffolds
Nc1cc2c(cc1NC(=O)C1CCCO1)OCCO2,test_scaffolds
COc1cc(N)cc2sc(NC(=O)C3CC3)nc12,test_scaffolds
Nc1cc2c(cc1NC(=O)CC1CCCCC1)OCO2,test_scaffolds
Cc1ccoc1C(=O)Nc1cc2c(cc1N)OCO2,test_scaffolds
Cc1oncc1C(=O)Nc1cc(N)ccc1Cl,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(N)cc1Br,test_scaffolds
CC1CC1C(=O)N(C)Cc1cc(N)ccc1Cl,test_scaffolds
Cc1oncc1C(=O)Nc1cc(N)c(F)cc1F,test_scaffolds
Nc1cc(NC(=O)C2CCCCC2)c(F)cc1F,test_scaffolds
Cc1cc(Br)cc(N)c1NC(=O)c1cnoc1C,test_scaffolds
O=C(NCCCSc1ccccc1)NC1CC1,test_scaffolds
Cc1cc(C)n(-c2cccc(CN(C)C(C)Cc3ccccn3)c2)n1,test_scaffolds
C=Cn1cc(CN2CC(CN3CCOCC3)c3ccccc32)c(C)n1,test_scaffolds
Cn1cc(C(O)CN2CCN(c3ncccn3)CC2)c2ccccc21,test_scaffolds
CCC(CN1CCOCC1)NC(=O)Cc1cc(C)ccc1OC,test_scaffolds
COc1cc(C#N)ccc1OC(=O)CCOc1ccc(C)cc1C,test_scaffolds
CCNC(=O)Nc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
CCNC(=O)Nc1nc(-c2cccc(N)c2)cs1,test_scaffolds
CC(C)NC(=O)Nc1nc(-c2cccc(N)c2)cs1,test_scaffolds
CCOC(=O)Nc1nc(-c2cccc(N)c2)cs1,test_scaffolds
Nc1ccc(Cl)c(NC(=O)NC2CCCCC2)c1,test_scaffolds
N#Cc1cc(N)ccc1NC(=O)NC1CCCCC1,test_scaffolds
COc1cc(N)c(NC(=O)NC2CCCCC2)cc1OC,test_scaffolds
Nc1ccc(NC(=O)NC2CCCCC2)c(Br)c1,test_scaffolds
Nc1ccc2nc(NCCS(N)(=O)=O)ccc2c1,test_scaffolds
Nc1ccc(NCCS(N)(=O)=O)c2cccnc12,test_scaffolds
NS(=O)(=O)CCNc1ccc2ccccc2n1,test_scaffolds
Cc1cc(C)n(-c2ccccc2NC(=O)c2ccc(F)cc2F)n1,test_scaffolds
Cc1cc(Cl)cc(C)c1Oc1c(N)c(C)nn1C,test_scaffolds
Cc1nn(C)c(Oc2ccc(F)cc2Br)c1N,test_scaffolds
Cc1nn(C)c(Oc2cc(Cl)ccc2Cl)c1N,test_scaffolds
COc1cc(C#N)ccc1Oc1c(N)c(C)nn1C,test_scaffolds
Cc1ccc(C(C)C)c(Oc2c(N)c(C)nn2C)c1,test_scaffolds
Cc1nn(C)c(Oc2ccc(Cl)cc2Cl)c1N,test_scaffolds
Cc1cc(Cl)ccc1Oc1c(N)c(C)nn1C,test_scaffolds
Cc1nn(C)c(Oc2ccc(Cl)cc2Br)c1N,test_scaffolds
CC(=O)Nc1ccccc1Oc1c(N)c(C)nn1C,test_scaffolds
Cc1nn(C)c(OC2CCCc3ccccc32)c1N,test_scaffolds
Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1N,test_scaffolds
Cc1cc(Oc2c(N)c(C)nn2C)ccc1Cl,test_scaffolds
Cc1nn(C)c(Oc2cccc(C(F)(F)F)c2)c1N,test_scaffolds
Cc1ccc(Oc2c(N)c(C)nn2C)c(Br)c1,test_scaffolds
Cc1nn(C)c(Oc2ccc(Br)cc2Cl)c1N,test_scaffolds
CCCOc1ccc(Oc2c(N)c(C)nn2C)cc1,test_scaffolds
Cc1nn(C)c(Oc2ccc(Br)cc2F)c1N,test_scaffolds
Cc1nn(C)c(Oc2ccc(C(F)(F)F)cc2)c1N,test_scaffolds
Cc1ccc(Cl)c(Oc2c(N)c(C)nn2C)c1,test_scaffolds
Cc1cc(Oc2c(N)c(C)nn2C)cc(C)c1Cl,test_scaffolds
CCc1cc(Oc2c(N)c(C)nn2C)ccc1Cl,test_scaffolds
Cc1nn(C)c(Sc2nnnn2C2CC2)c1N,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1cc(Cl)ccc1Cl,test_scaffolds
CCC(C)NC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
COc1ccccc1OC(=O)c1ccc(NC(N)=O)cc1,test_scaffolds
CNC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1nnc(-c2ccccc2F)s1,test_scaffolds
Cc1cc(=O)n(CC(=O)Nc2nc(C)n(C)n2)c2ccccc12,test_scaffolds
O=C(c1ccncc1)N1CCc2nc(-c3ccccc3F)sc2C1,test_scaffolds
CN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccccc1,test_scaffolds
CC(=O)Nc1ccc(CNC(=O)C2CCCN(C(=O)C(C)C)C2)cc1,test_scaffolds
CC(=O)NCCNC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
COc1ccccc1CC(=O)Nc1ccccc1Cn1cccn1,test_scaffolds
Cc1ccccc1CC(=O)Nc1ccccc1Cn1cccn1,test_scaffolds
COc1cccc(C(=O)Nc2ccccc2-n2nc(C)cc2C)c1,test_scaffolds
O=C1COc2cc(NC(=O)c3ccccn3)c(Cl)cc2N1,test_scaffolds
O=C(NC1CC1)c1nc(-c2ccccc2)n2c1CCCCC2,test_scaffolds
Cc1cc(C)n(-c2ccccc2NC(=O)c2cc(F)cc(F)c2)n1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)N(C)Cc1cc(C)on1,test_scaffolds
CCCn1nc(C(=O)N2CCOc3ccccc32)ccc1=O,test_scaffolds
Cc1noc(C)c1C(=O)NCC(c1ccccc1)c1ccccc1,test_scaffolds
COc1cc(C#N)ccc1OCCCC(=O)N1CCOCC1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)N(C)Cc1ccc(F)cc1,test_scaffolds
CCC1CN(CC(=O)Nc2ccccc2N)CCO1,test_scaffolds
CCC1CN(CC(=O)Nc2cccc(N)c2)CCO1,test_scaffolds
CN(Cc1cccnc1)c1ccc(N)c2nonc12,test_scaffolds
CN(C)S(=O)(=O)c1cccc(Cn2nnc3ccccc3c2=O)c1,test_scaffolds
CCC(C)N(Cc1ccccc1)C(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N(C)Cc1ccc2c(c1)OCO2,test_scaffolds
CCc1nc2ccccc2n1CC(=O)NCc1cccs1,test_scaffolds
CCc1nc2ccccc2n1CC(=O)NCc1ccco1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1cccc(N)c1,test_scaffolds
Cc1cccc(N)c1S(=O)(=O)N(C)C(C)C1CC1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1ccc(N)cc1Cl,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1ccc(O)c(N)c1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1ccc(F)c(N)c1,test_scaffolds
Cc1cc(N)c(S(=O)(=O)N(C)C(C)C2CC2)cc1C,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1ccc(Cl)cc1N,test_scaffolds
Cc1ccc(N)cc1S(=O)(=O)N(C)C(C)C1CC1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1cc(N)ccc1Cl,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1cc(N)c(F)cc1F,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1ccc(Cl)c(N)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)C(C)C2CC2)cc1N,test_scaffolds
Cc1c(N)cccc1S(=O)(=O)N(C)C(C)C1CC1,test_scaffolds
COc1ccc(S(=O)(=O)N(C)C(C)C2CC2)cc1N,test_scaffolds
Cc1c(N)cc(S(=O)(=O)N(C)C(C)C2CC2)cc1Cl,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1ccc(F)cc1N,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1ccccc1N,test_scaffolds
Cc1ccc(N)c(S(=O)(=O)N(C)C(C)C2CC2)c1C,test_scaffolds
COc1cc(N)ccc1S(=O)(=O)N(C)C(C)C1CC1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1c(N)cc(Cl)cc1Cl,test_scaffolds
Cc1cc(N)cc(S(=O)(=O)N(C)C(C)C2CC2)c1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1cc(N)ccc1F,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1ccc(N)cc1Br,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)C(C)C2CC2)c(N)c1,test_scaffolds
Cc1cc(N)ccc1S(=O)(=O)N(C)C(C)C1CC1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1ccc(Br)cc1N,test_scaffolds
CC(=O)NCc1ccc(C(=O)N2CCCc3ccccc32)cc1,test_scaffolds
CCc1nc2ccccc2n1CC(=O)NC(C)c1cccs1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1ccc(O)cc1,test_scaffolds
CC(O)c1cccc(S(=O)(=O)N(C)C(C)C2CC2)c1,test_scaffolds
CC(C)N(CCO)C(=O)c1ccc2ccccc2n1,test_scaffolds
CC(C)N(CCO)C(=O)c1cc2c(s1)CCC2,test_scaffolds
CC(C)N(CCO)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
CCC1COC(C)CN1C(=O)Cn1cc(N)cn1,test_scaffolds
O=S(=O)(N1CCOCC1)N1CCCCC1CO,test_scaffolds
Cc1cnc(NC(=O)c2ccc(=O)n(Cc3ccccc3)n2)s1,test_scaffolds
Nc1ccc(C(=O)N2CCCC2c2ccccc2)cc1,test_scaffolds
Cc1ccc(OCc2nc3ccccc3n2CC(=O)NC(C)C)cc1,test_scaffolds
FC(F)n1ccnc1COc1ccccc1Br,test_scaffolds
Cc1ccc(OCc2nccn2C(F)F)c(Br)c1,test_scaffolds
Fc1ccc(OCc2nccn2C(F)F)c(Br)c1,test_scaffolds
OCc1ccc(OCc2nccn2C(F)F)cc1,test_scaffolds
COCC(C)NC(=O)CSc1nc(-c2ccccc2)cs1,test_scaffolds
N#Cc1cccc(OCC(=O)NCc2cccs2)c1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)COc2cccc(C#N)c2)cc1,test_scaffolds
N#Cc1cccc(OCc2cc(=O)n3ccsc3n2)c1,test_scaffolds
Nc1cc(NC(=O)CN2CCCS2(=O)=O)ccc1F,test_scaffolds
Cc1c(N)cccc1NC(=O)CN1CCCS1(=O)=O,test_scaffolds
Cc1cccc(C)c1NC(=O)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)c(F)c1,test_scaffolds
Cc1ccc(F)c(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)c1,test_scaffolds
CC(C)OCCOc1c(N)cnc2ccc(Br)cc12,test_scaffolds
COc1cc(CO)cc(Br)c1OCc1nccn1C,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
CCCOC(=O)c1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
COC(=O)c1cccc(NC(=O)c2cnns2)c1,test_scaffolds
COC(=O)C1CCN(C(=O)Cc2ccccn2)CC1,test_scaffolds
COC(=O)c1cc(C)ccc1NC(=O)c1cnns1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)CSc1nc2ccccc2[nH]1,test_scaffolds
CCn1c(SCC(=O)N(C)Cc2ccco2)nnc1-c1ccco1,test_scaffolds
Cc1cc(C)n2nc(SCC(=O)N(C)Cc3ccco3)nc2n1,test_scaffolds
CSc1nnc(SCCOc2ccc(C#N)cc2)s1,test_scaffolds
CN(Cc1cccs1)C(=O)CSc1nnc(-c2ccco2)n1N,test_scaffolds
N#Cc1cnc(SCc2coc(-c3cccc(F)c3)n2)nc1N,test_scaffolds
Cc1cc(-n2c(C)cc(C(=O)COc3cccc(C#N)c3)c2C)no1,test_scaffolds
CCOc1cc(CO)cc(Br)c1OCc1ncon1,test_scaffolds
CN(Cc1cccnc1)S(=O)(=O)c1ccc(=O)[nH]c1,test_scaffolds
CSc1nnc(SC(C)C(=O)Nc2ccnn2C(C)C)s1,test_scaffolds
CCN(C(C)=O)c1nc(CSc2nnc(SC)s2)cs1,test_scaffolds
COCCOc1ccc(NC(=O)c2ccoc2)cn1,test_scaffolds
O=C(Nc1ccccc1Cn1cccn1)c1ccsc1,test_scaffolds
Cn1ccc(NC(=O)CCNS(=O)(=O)c2cccnc2)n1,test_scaffolds
CC(=O)NC(C(=O)Nc1nc(-c2ccc(C)cc2)cs1)C(C)C,test_scaffolds
COc1ccc(S(=O)(=O)NC2CC2)cc1NCc1nc(C)no1,test_scaffolds
Cc1noc(CNc2ccc(C(=O)N3CCCC3)cc2)n1,test_scaffolds
O=C(Nc1cccc(-n2cnnc2)c1)c1cc(Cl)ccn1,test_scaffolds
Nc1cccnc1SC1CS(=O)(=O)c2ccccc21,test_scaffolds
CCn1cc(Cl)cc1C(=O)N1CCCC1C(=O)OC,test_scaffolds
CCn1cc(Br)cc1C(=O)N1CCCC1C(=O)OC,test_scaffolds
O=C(c1cc(Br)cn1C1CC1)N1CCCCC1CO,test_scaffolds
O=C(c1cc(Br)cn1C1CC1)N1CCCC(CO)C1,test_scaffolds
CCn1cc(Br)cc1C(=O)Nc1ccc(OC)nc1,test_scaffolds
COc1ccc(NC(=O)c2cc(Br)cn2C(C)C)cn1,test_scaffolds
CC(C)n1cc(Br)cc1C(=O)N1CCCC1,test_scaffolds
O=C(NC1CCCCC1)c1cc(Br)cn1C1CC1,test_scaffolds
CC(C)n1cc(Br)cc1C(=O)N1CCOCC1,test_scaffolds
CC1CN(C(=O)c2cc(Br)cn2C(C)C)CC(C)O1,test_scaffolds
CC(C)n1cc(Br)cc1C(=O)Nc1cccnc1,test_scaffolds
CC(C)n1cc(Br)cc1C(=O)N1CCNC(=O)C1,test_scaffolds
CCCn1cc(Br)cc1C(=O)NCc1ccccc1,test_scaffolds
CC(C)n1cc(Br)cc1C(=O)NCc1ccccc1,test_scaffolds
CCOc1ccc(OCC(=O)NCc2cccs2)cc1,test_scaffolds
CCn1cc(Br)cc1C(=O)NCc1ccccc1Cl,test_scaffolds
CC(C)n1cc(Br)cc1C(=O)NCc1ccc(F)cc1,test_scaffolds
CC(C)n1cc(Br)cc1C(=O)NCc1ccccc1F,test_scaffolds
CC1CCCC(C)N1C(=O)c1cc(Br)cn1C1CC1,test_scaffolds
CC1CC(C)CN(C(=O)c2cc(Br)cn2C2CC2)C1,test_scaffolds
CC(C)n1cc(Br)cc1C(=O)N1CCCC1C(N)=O,test_scaffolds
CCn1cc(Br)cc1C(=O)NCc1cccc(F)c1,test_scaffolds
CC(C)n1cc(Br)cc1C(=O)NCc1cccc(F)c1,test_scaffolds
CC1COCCN1C(=O)c1cc(Br)cn1C(C)C,test_scaffolds
CC1CN(C(=O)c2cc(Br)cn2C(C)C)C(C)CO1,test_scaffolds
CCC1CN(C(=O)c2cc(Br)cn2C(C)C)CCO1,test_scaffolds
CC(C)n1cc(Br)cc1C(=O)N1CCOC(C)(C)C1,test_scaffolds
CCC1COCCN1C(=O)c1cc(Br)cn1C,test_scaffolds
CCC1COCCN1C(=O)c1cc(Br)c[nH]1,test_scaffolds
CC1CCC(NC(=O)c2cc(N)cn2C2CC2)CC1,test_scaffolds
CC1CC(C)CN(C(=O)c2cc(N)cn2C2CC2)C1,test_scaffolds
CC(C)n1cc(N)cc1C(=O)NCc1ccccc1,test_scaffolds
CCCn1cc(N)cc1C(=O)NCc1ccccc1,test_scaffolds
COc1ccccc1CNC(=O)c1cc(N)cn1C,test_scaffolds
CCn1cc(N)cc1C(=O)NCc1ccccc1Cl,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)c1cc(N)c[nH]1,test_scaffolds
CC(NC(=O)c1cc(N)c[nH]1)c1ccc(Cl)cc1Cl,test_scaffolds
CC(C)n1cc(N)cc1C(=O)N1CCCC1C(N)=O,test_scaffolds
CCn1cc(N)cc1C(=O)NCc1cccc(F)c1,test_scaffolds
Nc1cc(C(=O)N2CCC(CO)CC2)n(C2CC2)c1,test_scaffolds
CCC1CCCCN1C(=O)c1cc(N)cn1C1CC1,test_scaffolds
CC1CCCC(NC(=O)c2cc(N)cn2C2CC2)C1,test_scaffolds
CCCn1cc(N)cc1C(=O)N1CCOC(CC)C1,test_scaffolds
CCC1COC(C)CN1C(=O)c1cc(N)cn1CC,test_scaffolds
Nc1cc(C(=O)N2CCCCC2CO)n(C2CC2)c1,test_scaffolds
CN(C)C(=O)C1CCCN1C(=O)c1cc(N)cn1C,test_scaffolds
Nc1cc(C(=O)N2CCCC(CO)C2)n(C2CC2)c1,test_scaffolds
CCCn1cc(N)cc1C(=O)N1CCOC(C)(C)C1,test_scaffolds
CCCn1cc(N)cc1C(=O)N1CCOCC1CC,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)CN(C)Cc1nc2ccccc2s1,test_scaffolds
COc1ccccc1CC(=O)NC1CCC(=O)CC1,test_scaffolds
CC(C)(C(=O)NC1CCC(=O)CC1)c1ccccc1,test_scaffolds
Cn1c(SCC(=O)NCc2cccs2)nc2ccccc21,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2cccc(C#N)c2)c1C,test_scaffolds
N#Cc1ccccc1-n1c(N)nc2cc(Cl)ccc21,test_scaffolds
N#Cc1cccc(-n2c(N)nc3cc(Cl)ccc32)c1,test_scaffolds
CCCOC(=O)c1ccc(NCc2ccco2)cc1,test_scaffolds
O=C(c1ccc(-c2nc3ccccc3s2)o1)N1CCOCC1,test_scaffolds
O=C(NCc1ccccn1)c1ccc(-c2nc3ccccc3s2)o1,test_scaffolds
Cc1nc(COc2ccc(Cl)cc2CO)no1,test_scaffolds
COc1ccccc1-n1c(N)nc2cc(F)ccc21,test_scaffolds
CSc1cccc(-n2c(N)nc3cc(F)ccc32)c1,test_scaffolds
Nc1nc2cc(F)ccc2n1-c1ccc(F)cc1F,test_scaffolds
N#Cc1ccccc1-n1c(N)nc2cccc(Cl)c21,test_scaffolds
N#Cc1ccccc1-n1c(N)nc2cc(F)ccc21,test_scaffolds
N#Cc1cccc(-n2c(N)nc3cccc(Cl)c32)c1,test_scaffolds
N#Cc1cccc(-n2c(N)nc3cc(Br)ccc32)c1,test_scaffolds
N#Cc1cccc(-n2c(N)nc3cc(F)ccc32)c1,test_scaffolds
N#Cc1ccc(-n2c(N)nc3cc(Br)ccc32)cc1,test_scaffolds
N#Cc1ccc(-n2c(N)nc3cc(F)ccc32)cc1,test_scaffolds
Nc1nc2cc(F)ccc2n1-c1cc(F)cc(F)c1,test_scaffolds
COc1cccc(-n2c(N)nc3cc(F)ccc32)c1,test_scaffolds
Cc1ccc(-n2c(N)nc3cc(F)ccc32)c(F)c1,test_scaffolds
CCOc1ccc(N)cc1S(=O)(=O)NC(C)C1CC1,test_scaffolds
Cn1nccc1CNc1ccc(Cl)cc1C(F)(F)F,test_scaffolds
Cn1nccc1CNc1cccc(Br)c1,test_scaffolds
Cc1ccc(NCc2ccnn2C)cc1S(N)(=O)=O,test_scaffolds
Cn1nccc1CNc1c(Cl)cccc1C(F)(F)F,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2ccnn2C)C1,test_scaffolds
Cn1ccnc1COc1ccc(Br)cc1,test_scaffolds
Cn1ccnc1COc1ccc(Br)cc1CO,test_scaffolds
CC1CCCCN1S(=O)(=O)N=c1ccc(N)c[nH]1,test_scaffolds
Cc1nn(C)c(C)c1NCc1ccc2c(c1)OCO2,test_scaffolds
Nc1ccc(-c2nc(-c3cccnc3)cs2)cc1,test_scaffolds
Fc1cc(F)c2nc(C(F)(F)F)cc(Cl)c2c1,test_scaffolds
CN(Cc1ccccc1)c1c(C#N)cnc2ccccc12,test_scaffolds
CNC(=O)CN(C)c1c(C#N)cnc2ccccc12,test_scaffolds
CN(C)C(=O)CN(C)c1c(C#N)cnc2ccccc12,test_scaffolds
CC(=O)Nc1ccc(F)c(NCc2ccnn2C)c1,test_scaffolds
COC(=O)c1cc(NCc2ccco2)ccc1Cl,test_scaffolds
COC(=O)c1cc(NCc2ccc(C)o2)ccc1Cl,test_scaffolds
COC(=O)c1cc(NC(C)c2ccco2)ccc1Cl,test_scaffolds
COC(=O)c1cc(NCc2ccnn2C)ccc1Cl,test_scaffolds
CC(=O)Nc1ccc(NC(C)c2ccco2)cc1C,test_scaffolds
COc1cc(NCc2ccco2)ccc1NC(C)=O,test_scaffolds
COc1cc(NCc2ccc(C)o2)ccc1NC(C)=O,test_scaffolds
FC(F)Sc1ccc(NCc2ccco2)cc1,test_scaffolds
CC(Nc1ccc(Cn2cncn2)cc1)C1(C)CC1,test_scaffolds
CC(Nc1cc(C(N)=O)c(F)cc1F)c1ccco1,test_scaffolds
Cn1nccc1CNc1cc(C(N)=O)c(F)cc1F,test_scaffolds
COc1ccc(CNCCc2cccs2)cc1F,test_scaffolds
N#Cc1cccc(OCc2cnn(-c3ccccc3)c2)c1,test_scaffolds
Nc1cc(S(N)(=O)=O)ccc1SCc1ccco1,test_scaffolds
COC(=O)c1sc(-c2ccc(F)cc2F)cc1N,test_scaffolds
COC(=O)c1sc(-c2ccccc2F)cc1N,test_scaffolds
COC(=O)c1sc(-c2ccccc2OC)cc1N,test_scaffolds
COC(=O)c1sc(-c2cc(F)ccc2F)cc1N,test_scaffolds
COc1ccc(Cl)cc1C(C#N)C(=O)C1CCCC1,test_scaffolds
CS(=O)(=O)c1ccc(NCCc2ccccc2)cn1,test_scaffolds
c1cncc(CNc2ccccc2-n2ccnn2)c1,test_scaffolds
FC(F)(F)COc1ccc(NCC2CCOC2)cn1,test_scaffolds
Nc1[nH]nc(C(F)(F)F)c1-c1ccc2c(c1)OCO2,test_scaffolds
Cc1noc(-c2ccccc2NC2CCOCC2)n1,test_scaffolds
c1ccc(CNc2cccc(-n3ccnc3)c2)nc1,test_scaffolds
COC(=O)c1cc(Cl)ccc1NCc1ccco1,test_scaffolds
CCC(=O)Nc1ccc(Cl)c(NCc2ccco2)c1,test_scaffolds
CC(C)N(C)c1ccc(NCc2ccco2)cc1F,test_scaffolds
Cc1ccc(C(C)Nc2cc(C(N)=O)ccc2Cl)o1,test_scaffolds
O=C(c1c[nH]c2ccc(Br)cc12)C1CCCO1,test_scaffolds
CC1Oc2ccc(C(=O)C3CCCC3)cc2NC1=O,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OCC2CC2)c(N)c1,test_scaffolds
COC(=O)c1ccc(Cl)cc1NCc1ccco1,test_scaffolds
CCNC(=O)c1cccc(NCc2ccc(C)o2)c1,test_scaffolds
CCNC(=O)c1cccc(NCc2ccnn2C)c1,test_scaffolds
Cc1cc(C(C)Nc2cc(Cl)ccc2C#N)c(C)o1,test_scaffolds
COC(=O)c1ccc(F)c(NCc2ccnn2C)c1,test_scaffolds
CC(=O)N1CCc2cc(NCC3CCOC3)ccc21,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NC(C)c1ccco1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NCc1ccnn1C,test_scaffolds
O=C(NCCCN1CCOCC1)c1cc(Br)ccc1F,test_scaffolds
O=C(NCCCN1CCOCC1)c1cc(Cl)ccc1O,test_scaffolds
Cc1ccc(C(=O)NCCCN2CCOCC2)c(O)c1,test_scaffolds
Nc1cc(C(=O)NCCCN2CCOCC2)ccc1Cl,test_scaffolds
Cc1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)o1,test_scaffolds
c1csc(CNc2ccc3oc(C4CC4)nc3c2)c1,test_scaffolds
Cc1nc(CNc2ccc(C(=O)NC3CC3)cc2)cs1,test_scaffolds
COCCOc1ccc(NCc2ccncc2)cn1,test_scaffolds
COCCOc1ccc(NCc2ccccn2)cn1,test_scaffolds
CC(=O)Nc1ccc(NCc2ccnn2C)cc1Cl,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)c2ccccn2)s1,test_scaffolds
Cc1nc(-c2cccc(S(N)(=O)=O)c2)cs1,test_scaffolds
Cc1nn(C)c(C)c1CNc1cnc2ccccc2c1,test_scaffolds
Cc1n[nH]c(C)c1CNc1cnc2ccccc2c1,test_scaffolds
CC1CCCCC1Nc1ccc(-n2cncn2)nc1,test_scaffolds
O=C1Cc2cc(NCc3ccccc3)c(Cl)cc2N1,test_scaffolds
CC(=O)N(C)Cc1ccccc1NCc1ccco1,test_scaffolds
CNC(=O)Cc1ccccc1NCc1ccc(C)o1,test_scaffolds
CNC(=O)Cc1ccccc1NC(C)c1ccco1,test_scaffolds
CNC(=O)Cc1ccccc1NCc1ccnn1C,test_scaffolds
CC(Cc1cccs1)NCc1ccc(C#N)cc1,test_scaffolds
O=C1COc2cc(NCc3cccs3)c(Cl)cc2N1,test_scaffolds
c1ccc(NCc2cc[nH]n2)c(Cn2cccn2)c1,test_scaffolds
COc1ccc(OC(F)F)c(NCc2ccco2)c1,test_scaffolds
CC(NC(=O)C1CC1C)c1ccc(S(N)(=O)=O)cc1,test_scaffolds
Nc1ccc(F)cc1C(=O)N1CCCc2ccccc21,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2)s1,test_scaffolds
Cc1cc(NC(=O)C2CCCCC2)ccc1S(N)(=O)=O,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)c(F)c1,test_scaffolds
COc1ccc(CNC(=O)C2CC2)cc1S(N)(=O)=O,test_scaffolds
COc1ccc(N)cc1COCc1ccccc1Cl,test_scaffolds
COc1ccc(N)cc1Cn1ccc2ccccc21,test_scaffolds
COc1ccc(Cn2ccc3ccccc32)cc1N,test_scaffolds
Cc1ccc(-c2nnco2)cc1NCc1ccsc1,test_scaffolds
Cn1nccc1CNc1ccccc1-n1cnnn1,test_scaffolds
CCOC(=O)Nc1ccc(NCc2ccco2)cc1,test_scaffolds
Cn1cc(CNc2ccc(-n3cccn3)nc2)cn1,test_scaffolds
CCC1CCCCN1C(=O)COc1ccccc1C#N,test_scaffolds
Cc1cc(C)cc(OCCCSc2n[nH]c(N)n2)c1,test_scaffolds
Cc1ccc(C)c(OCCCSc2n[nH]c(N)n2)c1,test_scaffolds
CCNS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
CCCNS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
Nc1nc(SCc2nc(-c3ccco3)no2)n[nH]1,test_scaffolds
Cc1ccc(C(C)Nc2ccc(F)c(C(N)=O)c2)o1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccccc2Cl)CC1,test_scaffolds
CC(C)(C)c1nnc(CSc2nc(N)cc(=O)[nH]2)o1,test_scaffolds
c1cncc(CNc2ccccc2-n2cccn2)c1,test_scaffolds
CCc1cc(Oc2c(CO)c(C)nn2C)ccc1Cl,test_scaffolds
COc1c(C)cnc(CSc2n[nH]c(N)n2)c1C,test_scaffolds
Nc1ccccc1SCCC(=O)NC1CCCCC1,test_scaffolds
Nc1ccccc1SCC1COc2ccccc2O1,test_scaffolds
CC(C)Cc1nc(CSc2ccccc2N)no1,test_scaffolds
COC(=O)c1ccc(CSc2ccc(Cl)cc2N)o1,test_scaffolds
COC(=O)c1ccoc1CSc1ccc(Cl)cc1N,test_scaffolds
COC(=O)c1occc1CSc1ccc(Cl)cc1N,test_scaffolds
CC(C)Cc1nc(CSc2ccc(Cl)cc2N)no1,test_scaffolds
C1=CCC(CNc2ccc(-n3ccnc3)nc2)CC1,test_scaffolds
COCC(=O)Nc1cccc(NCc2ccco2)c1,test_scaffolds
CNC(=O)Cc1ccc(NC(C)c2ccco2)cc1,test_scaffolds
COC(=O)c1cccc(NCc2ccc(C)o2)c1C,test_scaffolds
COC(=O)c1cccc(NC(C)c2ccco2)c1C,test_scaffolds
COC(=O)c1ccc(Cl)c(NCc2ccco2)c1,test_scaffolds
COC(=O)c1ccc(Cl)c(NCc2ccnn2C)c1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2cc(N)ccc2F)s1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2cc(N)ccc2F)[nH]1,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1cc(N)ccc1F,test_scaffolds
Nc1cc(Cl)cc(Cl)c1S(=O)(=O)N1CCCC1,test_scaffolds
Nc1cccc(CS(=O)(=O)Nc2ccccn2)c1,test_scaffolds
CC1CCCN(S(=O)(=O)Cc2cccc(N)c2)C1,test_scaffolds
CCc1ccc(N)cc1S(=O)(=O)NCC1CC1,test_scaffolds
Nc1cccc(CS(=O)(=O)N2CCCCC2)c1,test_scaffolds
Nc1cccc(CS(=O)(=O)N2CCNC(=O)C2)c1,test_scaffolds
Nc1cccc(CS(=O)(=O)N2CCC(O)CC2)c1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2ccc(N)cc2C#N)s1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2ccc(N)cc2Br)s1,test_scaffolds
CC1CC(C)CN(S(=O)(=O)Cc2cccc(N)c2)C1,test_scaffolds
Cc1cc(N)cc(S(=O)(=O)N=c2[nH]c(C)cs2)c1,test_scaffolds
Cc1cccc(NS(=O)(=O)Cc2cccc(N)c2)n1,test_scaffolds
CN(c1ccccn1)S(=O)(=O)Cc1cccc(N)c1,test_scaffolds
Cc1ccnc(NS(=O)(=O)Cc2cccc(N)c2)c1,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1ccc(N)cc1Br,test_scaffolds
Cc1cc(N)cc(S(=O)(=O)N2CCCC2C(N)=O)c1,test_scaffolds
Nc1cccc(CS(=O)(=O)NCc2cccnc2)c1,test_scaffolds
Nc1cccc(CS(=O)(=O)NCc2ccncc2)c1,test_scaffolds
Nc1cccc(CS(=O)(=O)Nc2ccc(Br)cn2)c1,test_scaffolds
Nc1cccc(CS(=O)(=O)Nc2ccc(Cl)cn2)c1,test_scaffolds
Nc1cccc(CS(=O)(=O)N2CCC(CO)CC2)c1,test_scaffolds
COc1cc(N)ccc1S(=O)(=O)N1CCCC1,test_scaffolds
Nc1cc(Cl)c(S(=O)(=O)N2CCCC2)c(Cl)c1,test_scaffolds
Cc1ccc(N)c(S(=O)(=O)N2CCCC2)c1C,test_scaffolds
COC(=O)c1cc(NCc2ccnn2C)ccc1F,test_scaffolds
CCc1ccc(S(=O)(=O)NCC2CC2)cc1N,test_scaffolds
Nc1cc(Cl)c(S(=O)(=O)NCC2CC2)c(Cl)c1,test_scaffolds
CCc1ccc(S(=O)(=O)N=c2[nH]cc(C)s2)cc1N,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2c(C)ccc(N)c2C)s1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2ccc(Br)cc2N)s1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2c(Cl)cc(N)cc2Cl)s1,test_scaffolds
c1coc(CNc2ccccc2N2CCOCC2)c1,test_scaffolds
CNS(=O)(=O)c1cc(NCc2ccco2)ccc1C,test_scaffolds
Cc1ccc(CNc2cc(S(C)(=O)=O)ccc2F)o1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2c(C)ccc(N)c2C)[nH]1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2c(N)ccc(C)c2C)[nH]1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2ccc(N)cc2C)[nH]1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(N)=O)c(N)c1,test_scaffolds
CC(Oc1ccc(N)cc1F)C(=O)N1CCCCC1,test_scaffolds
Nc1ccc(OCC(=O)N2CCCCC2)c(F)c1,test_scaffolds
Cc1csc(SCCCn2cc(N)ccc2=O)n1,test_scaffolds
CCOc1ccc(N)cc1CSc1cccs1,test_scaffolds
CC(C)Oc1nc(NCc2ccncc2)ccc1N,test_scaffolds
Cc1cc(C)n(-c2ccc(N)c(OCC3CC3)n2)n1,test_scaffolds
CC(C)(C)Oc1nc(OCc2ccco2)ccc1N,test_scaffolds
CN(C)C(=O)Cc1ccc(NCc2ccco2)cc1,test_scaffolds
Cc1ccc(CNc2ccc(CC(=O)N(C)C)cc2)o1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NCc2ccnn2C)c1,test_scaffolds
Cc1ccc(C(C)Nc2cccc(OCC#N)c2)o1,test_scaffolds
Cn1nccc1CNc1ccc(-c2c[nH]cn2)cc1,test_scaffolds
Cc1ccc(CNc2ccccc2SCC(N)=O)o1,test_scaffolds
Cn1nccc1CNc1ccccc1SCC(N)=O,test_scaffolds
c1ccc(-c2ncc(NCc3cccs3)cn2)cc1,test_scaffolds
O=c1[nH]c2ccc(NC3CCCCC3)cc2[nH]c1=O,test_scaffolds
CC(=O)N(C)Cc1cccc(NCc2ccc(C)o2)c1,test_scaffolds
Cc1ccnc2nc(C(=O)N3CC(C)CC(C)C3)nn12,test_scaffolds
Nc1ccc(Oc2cccnc2)nc1OCC1CC1,test_scaffolds
Cn1ccnc1Sc1ccc(N)c(OCC2CC2)n1,test_scaffolds
CCOc1nc(Sc2ccccc2F)ccc1N,test_scaffolds
COc1nc(Sc2ccc(F)cc2F)ccc1N,test_scaffolds
CCC1CCCCN1C(=O)COc1ccccc1N,test_scaffolds
CC(Nc1cccc(C(=O)N(C)C)c1)c1ccco1,test_scaffolds
O=C(NCCC(=O)N1CCCSc2ccccc21)c1ccco1,test_scaffolds
Cc1ccc(CNc2cccc(NC(=O)C(C)C)c2)o1,test_scaffolds
CNC(=O)c1ccc(C)c(NC(C)c2ccco2)c1,test_scaffolds
CNC(=O)c1ccc(C)c(NCc2ccnn2C)c1,test_scaffolds
CCNC(=O)c1ccc(NCc2ccnn2C)cc1,test_scaffolds
NC(=O)CCOc1ccccc1NCc1ccco1,test_scaffolds
COC(=O)Nc1ccc(NCc2ccc(C)o2)cc1,test_scaffolds
COC(=O)Nc1ccc(NC(C)c2ccco2)cc1,test_scaffolds
COC(=O)Nc1ccc(NCc2ccnn2C)cc1,test_scaffolds
CN(C(=O)C1CNc2ccccc2O1)C1CCCC1,test_scaffolds
CCCN(c1nc2ccccc2cc1CO)C(C)C,test_scaffolds
CCC(=O)Nc1cccc(NCc2ccco2)c1C,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCCSc2ccccc21,test_scaffolds
CCCCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O,test_scaffolds
COCCn1cc(NCc2c[nH]nc2C)ccc1=O,test_scaffolds
Cc1nc(CNc2cccc(-n3nnnc3C)c2)cs1,test_scaffolds
CNC(=O)c1cccc(NCc2ccnn2C)c1C,test_scaffolds
NC(=O)c1ccc(OCCOc2cccc(N)c2)cc1,test_scaffolds
COC(=O)c1ccc(F)cc1NCc1ccc(C)o1,test_scaffolds
COC(=O)c1cc(F)ccc1NCc1ccc(C)o1,test_scaffolds
COC(=O)c1cc(F)ccc1NCc1ccnn1C,test_scaffolds
Cc1c(F)cc(C(N)=O)cc1NCc1ccnn1C,test_scaffolds
CC(=O)Nc1cc(NCc2ccc(C)o2)ccc1C,test_scaffolds
CC(=O)Nc1cc(NCc2ccnn2C)ccc1C,test_scaffolds
CN(C)C(=O)c1ccc(Cl)cc1NCc1ccco1,test_scaffolds
COc1ccc(C(=O)OCc2ccc(-n3nc(C)cc3C)cc2)cn1,test_scaffolds
O=C1CCc2cc(NCc3cccnc3)ccc2N1,test_scaffolds
Cc1nc(CNc2ccc(C)c(-n3cnnn3)c2)cs1,test_scaffolds
CCS(=O)(=O)c1ccccc1NCc1ccc(C)o1,test_scaffolds
CC(Nc1ccccc1C(=O)N(C)C)c1ccco1,test_scaffolds
CN(C)C(=O)c1ccccc1NCc1ccnn1C,test_scaffolds
Cc1ccc(C(C)Nc2ccccc2CC(N)=O)o1,test_scaffolds
CC(=O)Nc1ccc(C)c(NCc2ccnn2C)c1,test_scaffolds
CNC(=O)c1ccc(NCc2ccc(C)o2)c(C)c1,test_scaffolds
CNC(=O)c1ccc(NC(C)c2ccco2)c(C)c1,test_scaffolds
CC(Nc1ccc(-n2nccn2)cc1)c1cccs1,test_scaffolds
c1cnn(-c2ccc(NC(C3CC3)C3CC3)cc2)n1,test_scaffolds
Cc1cc(NCc2ccco2)ccc1NS(C)(=O)=O,test_scaffolds
Cn1nccc1CNc1cc2[nH]c(=O)[nH]c2cc1Br,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2cc(F)ccc2F)CC1,test_scaffolds
CC(Nc1cccc(NS(N)(=O)=O)c1)c1ccco1,test_scaffolds
CC1Oc2ccccc2OC1C(=O)NCc1cn2ccccc2n1,test_scaffolds
CSc1ncc(Cl)c(C(=O)Nc2nc3ccccc3[nH]2)n1,test_scaffolds
COCCOCC(=O)Nc1nc(-c2cc(C)c(C)cc2C)c(C)s1,test_scaffolds
N#Cc1ccc(NCCOc2ccc(Cl)cc2)nc1,test_scaffolds
COc1ccccc1N1CCN(CC(=O)Nc2nc(C)cs2)CC1,test_scaffolds
COc1cccc(N2CCN(CC(=O)Nc3nc(C)cs3)CC2)c1,test_scaffolds
COc1ccc(S(N)(=O)=O)cc1NCc1ccco1,test_scaffolds
CNC(=O)Nc1ccc(NCc2ccc(C)o2)cc1,test_scaffolds
Cc1ccc(CNc2ccc(CS(N)(=O)=O)cc2)o1,test_scaffolds
Cn1nccc1CNc1ccc(S(N)(=O)=O)cc1Br,test_scaffolds
CC(Nc1cc(S(N)(=O)=O)ccc1Cl)c1ccco1,test_scaffolds
Cn1nccc1CNc1cc(S(N)(=O)=O)ccc1Cl,test_scaffolds
CN(CCC#N)C(=O)CCOc1cccc2cccnc12,test_scaffolds
CSc1ccc(CNc2ccc3nc(C)[nH]c3c2)cc1,test_scaffolds
Cc1nc2ccc(NCc3ccc(Cl)cc3)cc2[nH]1,test_scaffolds
COc1ccc(CNc2ccc3nc(C)[nH]c3c2)cc1,test_scaffolds
Cc1ccc(CNc2ccc3nc(C)[nH]c3c2)cc1,test_scaffolds
Cc1cccc(CNc2ccc3nc(C)[nH]c3c2)c1,test_scaffolds
CC1CCC(C#N)C(N2CCc3ccccc3C2)C1,test_scaffolds
CC(CNC(=O)c1cccc2cn[nH]c12)c1ccccc1,test_scaffolds
O=C(OCc1noc(-c2ccsc2)n1)c1ccc(CO)cc1,test_scaffolds
Cn1cnnc1SC1CC(C(C)(C)C)CCC1C#N,test_scaffolds
CNS(=O)(=O)c1ccccc1NCc1ccc(C)o1,test_scaffolds
O=S(=O)(c1c(F)cccc1F)N(Cc1ccco1)C1CC1,test_scaffolds
O=C(CCc1ccccc1O)N1CCC2(CC1)OCCO2,test_scaffolds
CC(C)C(CNC(=O)c1cn(-c2ccccc2)nn1)N1CCOCC1,test_scaffolds
CNC(=O)C1Cc2ccccc2CN1Cc1ccccc1F,test_scaffolds
O=C(c1cn(-c2ccccc2)nn1)N1CCn2c1nc1ccccc12,test_scaffolds
CC(NC(=O)Cc1ccccc1)c1cccc(N)c1,test_scaffolds
CC(NS(=O)(=O)N1CCOCC1)c1ccc(N)cc1,test_scaffolds
CC(NS(=O)(=O)N1CCOCC1)c1ccccc1N,test_scaffolds
CN(C)S(=O)(=O)c1ccc(NCC2CCC2)c(N)c1,test_scaffolds
Nc1cc(S(N)(=O)=O)ccc1NCC1CCC1,test_scaffolds
O=S(=O)(NCC1CCC1)c1ccc2c(c1)CCN2,test_scaffolds
CC(C)(C)c1nc(CSc2ccc(N)cc2)no1,test_scaffolds
COC(=O)c1oc(CSc2ccc(N)cc2)cc1C,test_scaffolds
CC(C)Cc1nc(CSc2ccc(N)cc2)no1,test_scaffolds
Nc1ccc(SCc2nnc(-c3cccs3)o2)cc1,test_scaffolds
Cc1cccc(NCc2c[nH]nc2-c2cccs2)c1,test_scaffolds
COc1ccc(NCc2c[nH]nc2-c2cccs2)cn1,test_scaffolds
COc1ccc(NCc2ccc(-n3cccn3)cc2)cn1,test_scaffolds
c1ccc(NCc2c[nH]nc2-c2cccs2)cc1,test_scaffolds
c1cncc(NCc2c[nH]nc2-c2cccs2)c1,test_scaffolds
c1cncc(NCc2ccc(-n3cccn3)cc2)c1,test_scaffolds
CCC(Nc1cccnc1)c1ccc2c(c1)CCO2,test_scaffolds
Cc1cccc(CN2Cc3ccccc3CC2C(N)=O)c1,test_scaffolds
CSc1cccc(NCc2c[nH]nc2-c2cccs2)c1,test_scaffolds
Nc1cnccc1SCC(=O)Nc1ncccn1,test_scaffolds
Nc1cnccc1SCC(=O)NC1CCCCCC1,test_scaffolds
COc1c(C)cnc(CSc2ccncc2N)c1C,test_scaffolds
Nc1cccnc1SCCCC(=O)N1CCOCC1,test_scaffolds
Nc1cccnc1SCc1cn2cc(Cl)ccc2n1,test_scaffolds
CC(C)(C)c1nc(CSc2ncccc2N)cs1,test_scaffolds
CCOC(=O)c1nc(CSc2ncccc2N)cs1,test_scaffolds
CN(C)c1nc(N)nc(CSc2ncccc2N)n1,test_scaffolds
Cc1ccc2nc(CSc3ncccc3N)cn2c1,test_scaffolds
Nc1cccnc1SCc1nc2ccccc2[nH]1,test_scaffolds
Nc1cccnc1SCc1nc(-c2ccsc2)no1,test_scaffolds
Nc1cccnc1SCC(=O)Nc1nccs1,test_scaffolds
CC(=O)Nc1nc(CSc2ncccc2N)cs1,test_scaffolds
Nc1cccnc1SCc1cc(=O)n2ccsc2n1,test_scaffolds
CC(Sc1ncccc1N)C(=O)N1CCCC1,test_scaffolds
Nc1cccnc1SCc1cn2ccccc2n1,test_scaffolds
Nc1ccc(SCCCC(=O)N2CCOCC2)nc1,test_scaffolds
Nc1ccc(SCc2cn3cc(Cl)ccc3n2)nc1,test_scaffolds
CCOC(=O)c1nc(CSc2ccc(N)cn2)cs1,test_scaffolds
Cc1csc(NC(=O)CSc2ccc(N)cn2)n1,test_scaffolds
Nc1ccc(SCC(=O)Nc2ccc(Br)cn2)nc1,test_scaffolds
Cc1cccn2cc(CSc3ccc(N)cn3)nc12,test_scaffolds
Cc1ccc2nc(CSc3ccc(N)cn3)cn2c1,test_scaffolds
Nc1ccc(SCc2nc3ccccc3[nH]2)nc1,test_scaffolds
Nc1ccc(SCc2nnc(-c3ccco3)o2)nc1,test_scaffolds
CC(Sc1ccc(N)cn1)C(=O)N1CCCC1,test_scaffolds
COc1ccc(C)cc1NC(=O)C(C)N1CCOC(C)C1,test_scaffolds
Nc1ccc(SCC(=O)Nc2ncccn2)cn1,test_scaffolds
CCOC(=O)C1CCN(c2ccc3ccccc3n2)CC1,test_scaffolds
CN(C(=O)CSc1ccc(N)nc1)C1CCCCC1,test_scaffolds
Nc1ccc(SCc2nc3ccsc3c(=O)[nH]2)cn1,test_scaffolds
COC(=O)c1ccc(CSc2ccc(C)cc2N)o1,test_scaffolds
Cc1ccc(SCc2noc(CC(C)C)n2)c(N)c1,test_scaffolds
O=C1OCCC1N1CCN(c2cccc(Cl)c2)CC1,test_scaffolds
CC(C)(C)c1nc(CSc2ccc(N)cc2F)no1,test_scaffolds
Cc1cc(NC(=O)CSc2ccc(N)cc2F)no1,test_scaffolds
CC(C)(C)c1nc(CSc2ccc(F)cc2N)no1,test_scaffolds
Cc1cc(NC(=O)CSc2ccc(F)cc2N)no1,test_scaffolds
COC(=O)c1ccc(CSc2c(N)cccc2Cl)o1,test_scaffolds
Fc1cccc(NCc2c[nH]nc2-c2cccs2)c1,test_scaffolds
COC(=O)c1ccoc1CSc1ccc(N)cc1Cl,test_scaffolds
COC(=O)c1occc1CSc1ccc(N)cc1Cl,test_scaffolds
COC(=O)c1ccoc1CSc1ccc(Br)cc1N,test_scaffolds
Cc1cc(NC(=O)CSc2ccc(Br)cc2N)no1,test_scaffolds
Fc1ccc(NCc2c[nH]nc2-c2cccs2)cc1,test_scaffolds
COC(=O)c1ccccc1CNCCc1cccs1,test_scaffolds
COc1cccc(NCc2c[nH]nc2-c2cccs2)c1,test_scaffolds
COC(=O)c1occc1CNc1ccc(Cl)cc1C,test_scaffolds
COc1ccc(Cn2ccc3ccc(N)cc32)cc1,test_scaffolds
COc1cccc(Cn2ccc3ccc(N)cc32)c1,test_scaffolds
Fc1ccc(F)c(CNCCc2cccs2)c1,test_scaffolds
COc1ccccc1CC(C)NCc1ccncc1,test_scaffolds
c1cncc(CNC(c2cccs2)c2cccs2)c1,test_scaffolds
Oc1cccc(NCc2c[nH]nc2-c2cccs2)c1,test_scaffolds
CS(=O)(=O)NCCNC(c1cccs1)c1cccs1,test_scaffolds
COC(=O)c1occc1CNc1ccc(C)cc1F,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)NCC1CCCCC1,test_scaffolds
N#Cc1ccc(CS(=O)(=O)NCC2CCCC2)cc1,test_scaffolds
N#Cc1ccccc1CS(=O)(=O)NCC1CCCC1,test_scaffolds
Nc1cccc(CS(=O)(=O)NCC2CCCC2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC2CCCCC2)c(N)c1,test_scaffolds
Nc1ccc(F)c(S(=O)(=O)NCC2CCCCC2)c1,test_scaffolds
Nc1cc(Cl)ccc1S(=O)(=O)NCC1CCCCC1,test_scaffolds
Cc1c(N)cccc1S(=O)(=O)NCC1CCCCC1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC2CCCCC2)cc1N,test_scaffolds
Nc1cc(S(=O)(=O)NCC2CCCCC2)ccc1F,test_scaffolds
Nc1ccc(Cl)c(S(=O)(=O)NCC2CCCCC2)c1,test_scaffolds
CCn1cc(NC(C)c2ccc3c(c2)CCO3)cn1,test_scaffolds
Cc1cccc(N)c1NC(=O)CN1CCOC(C)C1,test_scaffolds
NC(=O)c1ccc(CN2CCc3ccccc3C2)c(N)c1,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)csc2=O)c(N)c1,test_scaffolds
COc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)C(=O)C1C,test_scaffolds
Cc1cccc(C(=O)N2CCN(c3ccc(F)cc3)C(=O)C2C)c1,test_scaffolds
Cc1cccc(C(=O)N2CCN(c3ccc(C)c(C)c3)C(=O)C2C)c1,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3ccc(F)cc3)C(C)C2=O)c1,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3ccccc3)C(C)C2=O)c1,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3cccc(C)c3)C(=O)C2C)cc1,test_scaffolds
COc1cccc(C(=O)N2CCN(c3cccc(C)c3)C(=O)C2C)c1,test_scaffolds
Cc1cccc(C(=O)N2CCN(c3cccc(C)c3)C(=O)C2C)c1,test_scaffolds
CCc1ccc(N2CCN(C(=O)c3ccccc3C)C(C)C2=O)cc1,test_scaffolds
CCc1ccc(N2CCN(C(=O)c3cccc(C)c3)C(C)C2=O)cc1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3ccccc3F)C(C)C2=O)c1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3cccc(F)c3)C(C)C2=O)c1,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3ccccc3C)C(=O)C2C)cc1,test_scaffolds
Cc1cccc(C(=O)N2CCN(c3ccccc3C)C(=O)C2C)c1,test_scaffolds
CCc1ccccc1N1CCN(C(=O)c2ccc(F)cc2)C(C)C1=O,test_scaffolds
CSc1ccccc1NCc1c[nH]nc1-c1cccs1,test_scaffolds
Nc1ccc(CSc2ncccn2)c2ncccc12,test_scaffolds
NC(=O)c1ccc(CSc2cccs2)c(N)c1,test_scaffolds
COC(=O)CCCOc1ccc(Cl)c2cccnc12,test_scaffolds
COC(=O)CCCOc1cccc2ccc(C)nc12,test_scaffolds
COC(=O)CCCSc1nc2ccccc2o1,test_scaffolds
COC(=O)CCCSc1nnnn1C1CCCC1,test_scaffolds
CC1C(=O)N(c2ccccc2)CCN1C(=O)c1ccc(F)cc1,test_scaffolds
COc1ccc(C(=O)N2CCN(c3ccccc3)C(=O)C2C)cc1,test_scaffolds
CC1C(=O)N(c2ccc(F)cc2)CCN1C(=O)c1ccc(F)cc1,test_scaffolds
COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)C(=O)C2C)cc1,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3)C(=O)C2C)cc1,test_scaffolds
CC1C(=O)N(c2ccc(F)cc2)CCN1C(=O)c1cccc(F)c1,test_scaffolds
Cc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)C(=O)C1C,test_scaffolds
COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)C(C)C2=O)cc1,test_scaffolds
COc1ccc(N2CCN(C(=O)c3ccccc3)C(C)C2=O)cc1,test_scaffolds
COc1ccc(N2CCN(C(=O)c3ccccc3F)C(C)C2=O)cc1,test_scaffolds
COc1ccc(N2CCN(C(=O)c3cccc(F)c3)C(C)C2=O)cc1,test_scaffolds
COc1ccc(N2CCN(C(=O)c3ccccc3C)C(C)C2=O)cc1,test_scaffolds
CC1C(=O)N(c2ccccc2F)CCN1C(=O)c1ccc(F)cc1,test_scaffolds
CC1C(=O)N(c2cccc(F)c2)CCN1C(=O)c1ccc(F)cc1,test_scaffolds
COc1ccc(C(=O)N2CCN(c3cccc(F)c3)C(=O)C2C)cc1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccc(F)cc3)C(C)C2=O)cc1,test_scaffolds
CCOc1ccc(N2CCN(C(=O)c3ccccc3)C(C)C2=O)cc1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccc(F)cc3)C(C)C2=O)cc1C,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3cccc(F)c3)C(C)C2=O)cc1C,test_scaffolds
COc1ccc(C(=O)N2CCN(c3cccc(C)c3)C(=O)C2C)cc1,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3ccccc3F)C(C)C2=O)c1,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3cccc(F)c3)C(C)C2=O)c1,test_scaffolds
CCc1ccc(N2CCN(C(=O)c3ccc(F)cc3)C(C)C2=O)cc1,test_scaffolds
Cc1ccc(F)c(N2CCN(C(=O)c3ccc(F)cc3)C(C)C2=O)c1,test_scaffolds
CC1C(=O)N(c2ccc3c(c2)OCO3)CCN1C(=O)c1cccs1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3ccc(F)cc3)C(C)C2=O)c1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccc(F)cc3)C(C)C2=O)cc1F,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2ccc(F)cc2)C(C)C1=O,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2cccc(F)c2)C(C)C1=O,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccc(F)cc3)C(C)C2=O)c(C)c1,test_scaffolds
Cc1ccc(C)c(N2CCN(C(=O)c3cccc(F)c3)C(C)C2=O)c1,test_scaffolds
Cc1cc(C)cc(N2CCN(C(=O)c3ccc(F)cc3)C(C)C2=O)c1,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2ccc(F)cc2)C(C)C1=O,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2ccccc2)C(C)C1=O,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2ccc(C)cc2)C(C)C1=O,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2ccccc2F)C(C)C1=O,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2cccc(F)c2)C(C)C1=O,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2ccccc2C)C(C)C1=O,test_scaffolds
Nc1cc(-c2ccco2)nn1-c1ccc(Cl)cc1,test_scaffolds
CC(=O)c1ccccc1OCc1nccn1C(F)F,test_scaffolds
CC(=O)c1cccc(OCc2nccn2C(F)F)c1,test_scaffolds
N#CCc1ccc(OCc2nccn2C(F)F)cc1,test_scaffolds
N#Cc1ccc(NCc2ccco2)cc1C(F)(F)F,test_scaffolds
CCOC(=O)c1ccccc1NCc1ccc(C)o1,test_scaffolds
OCc1cc(Cl)ccc1OCc1nccn1C(F)F,test_scaffolds
Nc1ccc(NC(=O)CCCc2ccccc2)nc1,test_scaffolds
Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)nc1,test_scaffolds
Cc1sc2[nH]c(CN3CCC(=O)CC3)nc(=O)c2c1C,test_scaffolds
N#Cc1cc(C(F)(F)F)ccc1NCc1ccco1,test_scaffolds
Cn1cnnc1Sc1ccc(C(F)(F)F)cc1C#N,test_scaffolds
CCOc1ccccc1-c1cc(N)c(C(=O)OC)s1,test_scaffolds
CCOC(=O)c1sc(-c2cccc(OC)c2)cc1N,test_scaffolds
CCOC(=O)c1sc(-c2ccccc2OC)cc1N,test_scaffolds
CC1COCCN1CC(=O)c1c[nH]c2ccccc12,test_scaffolds
CCC1COCCN1CC(=O)c1c[nH]c2ccccc12,test_scaffolds
Cc1ccccc1C(=O)Cn1cnc2ccccc21,test_scaffolds
O=C(COCC1CCCO1)c1ccc2c(c1)OCO2,test_scaffolds
N#CC(C(=O)C1CCCC1)c1c(F)cccc1Cl,test_scaffolds
COc1ccc(C)cc1C(C#N)C(=O)C1CCCC1,test_scaffolds
COc1ccc(C(C#N)C(=O)C2CCCC2)cc1OC,test_scaffolds
COc1ccc(C(C#N)C(=O)C2CCCCC2)cc1OC,test_scaffolds
COc1ccccc1C(C#N)C(=O)C1CCCCC1,test_scaffolds
COCCc1n[nH]c(N)c1-c1ccc2c(c1)OCO2,test_scaffolds
CCCCc1n[nH]c(N)c1-c1ccc2c(c1)OCO2,test_scaffolds
CCCc1nn(C)c(N)c1-c1ccc2c(c1)OCO2,test_scaffolds
Cc1c(C)n(CCc2cccs2)c2ncnc(N)c12,test_scaffolds
CC(=O)Nc1ccc(C(=O)c2ccc3c(c2)OCO3)cc1,test_scaffolds
N#CC1(N2CCOCC2)CCCCc2ccccc21,test_scaffolds
Cn1nc2nc(NCCc3ccccc3)nc(-c3ccco3)c2c1N,test_scaffolds
O=C1CCc2cc(C(=O)c3c(F)cccc3F)ccc2N1,test_scaffolds
O=C(Cc1ccc(F)cc1)c1c[nH]c2ncccc12,test_scaffolds
Cc1ccccc1CC(=O)c1c[nH]c2ncccc12,test_scaffolds
O=C(Cc1cccc(F)c1)c1c[nH]c2ncccc12,test_scaffolds
COc1ccc(NCc2ccc3c(c2)CCO3)cn1,test_scaffolds
CC(C)c1cc(=O)[nH]c(-c2ccc3c(c2)CCO3)n1,test_scaffolds
Cc1nn(C)c(C)c1NCc1ccc2c(c1)CCO2,test_scaffolds
COc1ncccc1NCc1ccc2c(c1)CCO2,test_scaffolds
Cc1nn(C)c(Oc2ccc(S(C)(=O)=O)cc2)c1N,test_scaffolds
O=C(Nc1cccc2c1CCNC2)C1CCCCC1,test_scaffolds
Cc1nn(C)c(Nc2cccc3cnccc23)c1N,test_scaffolds
CN(C)C(=O)CN(C)c1ccc2ncccc2c1N,test_scaffolds
CS(=O)(=O)NCCNc1ccc2ncccc2c1N,test_scaffolds
CCN(CC(=O)NC)c1ccc2ncccc2c1N,test_scaffolds
Nc1c(OCC(F)(F)C(F)F)ccc2ncccc12,test_scaffolds
Nc1cccnc1Sc1ccccc1Br,test_scaffolds
N#Cc1cccc(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
Cc1cccc(C(=O)NCCCN2CCOCC2)c1O,test_scaffolds
COc1cccc(C(=O)NCCCN2CCOCC2)c1O,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(O)c(Cl)c1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1O,test_scaffolds
Cc1ccc(O)c(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
Nc1cccc(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
Nc1ccc(F)cc1C(=O)NCCCN1CCOCC1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C)C2CC2)c(Br)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(N)=O)c(Br)c1,test_scaffolds
Cc1ccoc1-c1nc2cc3c(cc2[nH]1)OCCO3,test_scaffolds
Cc1occc1-c1nc2cc3c(cc2[nH]1)OCCO3,test_scaffolds
CC(=O)N1CCN(Cc2ccc(Cl)c(N)c2)CC1,test_scaffolds
CC(=O)N1CCN(Cc2cc(N)ccc2Cl)CC1,test_scaffolds
COc1cccc(COCc2cc(N)ccc2Cl)c1,test_scaffolds
COc1ccc(COCc2cc(N)ccc2Cl)cc1,test_scaffolds
N#Cc1cnc2ccccc2c1NCc1ccccc1F,test_scaffolds
COc1ccc(-n2c(N)nc3c(F)cccc32)cc1,test_scaffolds
Nc1nc2c(F)cccc2n1-c1ccc(Cl)cc1,test_scaffolds
COc1ccccc1-n1c(N)nc2c(F)cccc21,test_scaffolds
CSc1cccc(-n2c(N)nc3c(F)cccc32)c1,test_scaffolds
Cc1cc(F)ccc1-n1c(N)nc2c(F)cccc21,test_scaffolds
Nc1nc2c(F)cccc2n1-c1ccc(F)cc1F,test_scaffolds
Cc1ccc(-n2c(N)nc3c(F)cccc32)cc1F,test_scaffolds
N#Cc1ccccc1-n1c(N)nc2c(F)cccc21,test_scaffolds
Nc1nc2c(F)cccc2n1-c1cc(F)cc(F)c1,test_scaffolds
CSc1ccc(-n2c(N)nc3c(F)cccc32)cc1,test_scaffolds
O=C(Nc1cccc(-c2nc3ncccc3o2)c1)C1CCC1,test_scaffolds
Cc1cc(C(=O)NC(C(=O)NCC2CCCO2)C(C)C)no1,test_scaffolds
Cc1nnc(SCCOc2ccc(C#N)cc2)s1,test_scaffolds
c1ccc2c(NCCCN3CCOCC3)ncnc2c1,test_scaffolds
OC(CNc1ncnc2ccccc12)c1ccccc1,test_scaffolds
Cc1cccc(C(=O)NCCc2cccnc2)c1O,test_scaffolds
N#Cc1ccc(CNC(=O)c2cc(Br)c[nH]2)cc1,test_scaffolds
CCOc1ccc(CN(C)C(=O)c2cc(Br)c[nH]2)cc1,test_scaffolds
Cc1ccccc1CN(C)C(=O)c1cc(Br)c[nH]1,test_scaffolds
COc1ccccc1CN(C)C(=O)c1cc(Br)c[nH]1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)c1cc(Br)c[nH]1,test_scaffolds
CN(Cc1ccccc1F)C(=O)c1cc(Br)c[nH]1,test_scaffolds
CN(Cc1ccccc1Cl)C(=O)c1cc(Br)c[nH]1,test_scaffolds
CSc1ccc(CN(C)C(=O)c2cc(Br)c[nH]2)cc1,test_scaffolds
COc1ccc(CN(C)C(=O)c2cc(Br)c[nH]2)cc1F,test_scaffolds
CN(Cc1ccccc1F)C(=O)c1cc(Br)cn1C,test_scaffolds
CN(Cc1ccc(Cl)cc1)C(=O)c1cc(Br)cn1C,test_scaffolds
CN(Cc1ccccc1Cl)C(=O)c1cc(Br)cn1C,test_scaffolds
COc1cccc(CNC(=O)c2cc(Br)cn2C)c1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)c1cc(Br)cn1C,test_scaffolds
COc1ccc(CN(C)C(=O)c2cc(Br)cn2C)cc1,test_scaffolds
CC(c1ccc(F)cc1)N(C)C(=O)c1cc(Br)cn1C,test_scaffolds
Cn1cc(Br)cc1C(=O)N(CCO)Cc1ccccc1,test_scaffolds
O=C(c1cnccn1)N1CCC(c2ccc(O)cc2)CC1,test_scaffolds
CN(Cc1ccc(F)c(F)c1)C(=O)c1cc(Br)cn1C,test_scaffolds
COc1cc(CN(C)C(=O)c2cc(Br)c[nH]2)ccc1O,test_scaffolds
Cc1cccc(CN(C)C(=O)c2cc(Br)c[nH]2)c1,test_scaffolds
CC(c1cc(F)ccc1F)N(C)C(=O)c1cc(Br)c[nH]1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)c1cc(Br)c[nH]1,test_scaffolds
CCCN(Cc1ccc(C#N)cc1)C(=O)c1cc(Br)c[nH]1,test_scaffolds
O=C(c1cc(Br)c[nH]1)N(CCO)Cc1ccccc1,test_scaffolds
O=C(c1ccc(=O)[nH]c1)N(CCO)C1CCCCC1,test_scaffolds
COCc1ccccc1CNc1nc(C)cc(C)n1,test_scaffolds
CCOCc1ccccc1CNc1nc(C)cc(C)n1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)c1cc(Br)cn1C,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)c1cc(Br)cn1C,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)c1cc2ccccc2[nH]1,test_scaffolds
Cn1cc(Br)cc1C(=O)NCc1cccc(C#N)c1,test_scaffolds
COc1ccc(CNCCc2cccnc2)cc1F,test_scaffolds
COCc1ccccc1CNC(=O)c1cc(Br)cn1C,test_scaffolds
CC(Cn1ccnc1)NC(=O)c1cc(Br)c[nH]1,test_scaffolds
CCN(Cc1ccccc1C#N)C(=O)c1cc(Br)c[nH]1,test_scaffolds
CCOc1cccc(CNC(=O)c2cc(Br)cn2C)c1,test_scaffolds
Cn1cc(Br)cc1C(=O)NCc1ccc(C#N)cc1,test_scaffolds
O=C(Nc1ccccc1-n1cccn1)c1ccccc1Br,test_scaffolds
N#Cc1cnc2ccccc2c1NCc1ccccc1,test_scaffolds
N#Cc1cnc2ccccc2c1NCc1ccc(F)cc1,test_scaffolds
CCNC(=O)CNc1c(C#N)cnc2ccccc12,test_scaffolds
CCc1c(-c2ccco2)nn(-c2ccccc2)c1N,test_scaffolds
COC(=O)c1ccc(C)c(NCc2ccc(C)o2)c1,test_scaffolds
COC(=O)c1ccc(C)c(NCc2ccnn2C)c1,test_scaffolds
Nc1ccc(COCc2ccccc2)c(Br)c1,test_scaffolds
COc1cccc(COCc2ccc(N)cc2Br)c1,test_scaffolds
COc1ccc(COCc2ccc(N)cc2Br)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccc(N)nc2)s1,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3ccccc3Cl)C(=O)C2C)cc1,test_scaffolds
Cc1cccc(C(=O)N2CCN(c3ccccc3Cl)C(=O)C2C)c1,test_scaffolds
Cc1ccc(F)c(N2CCN(C(=O)c3ccccc3F)C(C)C2=O)c1,test_scaffolds
Cc1ccc(F)c(N2CCN(C(=O)c3ccccc3C)C(C)C2=O)c1,test_scaffolds
CC(C)C(=O)N1CCN(c2ccc3c(c2)OCO3)C(=O)C1C,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3ccccc3C)C(C)C2=O)c1,test_scaffolds
CCc1ccc(N2CCN(C(=O)c3ccccc3F)C(C)C2=O)cc1,test_scaffolds
CCc1ccc(N2CCN(C(=O)c3cccc(F)c3)C(C)C2=O)cc1,test_scaffolds
Cc1ccc(F)c(N2CCN(C(=O)c3ccccc3)C(C)C2=O)c1,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3cc(C)ccc3F)C(=O)C2C)cc1,test_scaffolds
CC1C(=O)N(c2ccc(F)cc2)CCN1C(=O)c1ccc(Cl)cc1,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2ccccc2)C(C)C1=O,test_scaffolds
CC1C(=O)N(c2ccccc2Cl)CCN1C(=O)c1ccc(F)cc1,test_scaffolds
CC1C(=O)N(c2ccccc2Cl)CCN1C(=O)c1ccccc1F,test_scaffolds
CC1C(=O)N(c2ccccc2Cl)CCN1C(=O)c1cccc(F)c1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3ccccc3)C(C)C2=O)c1,test_scaffolds
Cc1ccc(F)c(N2CCN(C(=O)c3cccc(F)c3)C(C)C2=O)c1,test_scaffolds
CC1C(=O)N(c2ccc3c(c2)OCO3)CCN1C(=O)C1CCC1,test_scaffolds
COCC(=O)N1CCN(c2ccc3c(c2)OCO3)C(=O)C1C,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3cc(C)cc(C)c3)C(=O)C2C)cc1,test_scaffolds
Cc1cccc(C(=O)N2CCN(c3cc(C)cc(C)c3)C(=O)C2C)c1,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3ccccc3F)C(=O)C2C)cc1,test_scaffolds
CC1C(=O)N(c2ccccc2F)CCN1C(=O)c1ccc(Cl)cc1,test_scaffolds
CC1C(=O)N(c2cccc(F)c2)CCN1C(=O)c1ccccc1Cl,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3cccc(F)c3)C(=O)C2C)cc1,test_scaffolds
Cc1cccc(C(=O)N2CCN(c3cccc(F)c3)C(=O)C2C)c1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccccc3F)C(C)C2=O)cc1C,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccccc3C)C(C)C2=O)cc1C,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2ccccc2Cl)C(C)C1=O,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2ccccc2F)C(C)C1=O,test_scaffolds
Cc1ccccc1C(=O)N1CCN(c2ccccc2C)C(=O)C1C,test_scaffolds
CCc1ccccc1N1CCN(C(=O)c2ccccc2)C(C)C1=O,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)C(=O)C2C)cc1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3ccc(C)cc3)C(C)C2=O)c1,test_scaffolds
CC1C(=O)N(c2ccc(F)cc2F)CCN1C(=O)c1ccc(F)cc1,test_scaffolds
CC1C(=O)N(c2ccc(F)cc2F)CCN1C(=O)c1ccccc1F,test_scaffolds
CC1C(=O)N(c2ccc(F)cc2F)CCN1C(=O)c1cccc(F)c1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccccc3)C(C)C2=O)cc1F,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3ccc(C)c(F)c3)C(=O)C2C)cc1,test_scaffolds
Cc1cc(C)cc(N2CCN(C(=O)c3cccc(F)c3)C(C)C2=O)c1,test_scaffolds
Cc1ccccc1C(=O)N1CCN(c2ccccc2F)C(=O)C1C,test_scaffolds
CC1C(=O)N(c2cccc(F)c2)CCN1C(=O)c1cccc(F)c1,test_scaffolds
CC1C(=O)N(c2cccc(F)c2)CCN1C(=O)c1ccc(Cl)cc1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccccc3)C(C)C2=O)cc1C,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3ccccc3Cl)C(C)C2=O)c1,test_scaffolds
CCc1ccccc1N1CCN(C(=O)c2ccccc2C)C(C)C1=O,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccccc3F)C(C)C2=O)c(C)c1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3cccc(F)c3)C(C)C2=O)c(C)c1,test_scaffolds
Cc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)C(=O)C1C,test_scaffolds
Cc1ccc(C)c(N2CCN(C(=O)c3ccccc3)C(C)C2=O)c1,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3cc(C)ccc3C)C(=O)C2C)cc1,test_scaffolds
CC1C(=O)N(c2ccc(F)cc2)CCN1C(=O)c1ccccc1Cl,test_scaffolds
CC1C(=O)N(c2ccc(F)c(Cl)c2)CCN1C(=O)c1ccccc1,test_scaffolds
COc1ccc(C(=O)N2CCN(c3ccccc3C)C(=O)C2C)cc1,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2cccc(Cl)c2)C(C)C1=O,test_scaffolds
COc1ccccc1C(=O)N1CCN(c2ccccc2C)C(=O)C1C,test_scaffolds
CCc1ccccc1N1CCN(C(=O)c2cccc(C)c2)C(C)C1=O,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3ccc(C)cc3C)C(=O)C2C)cc1,test_scaffolds
Cc1cccc(C(=O)N2CCN(c3ccc(C)cc3C)C(=O)C2C)c1,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3ccc(C)cc3)C(=O)C2C)cc1,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3ccc(F)cc3F)C(=O)C2C)cc1,test_scaffolds
Cc1cccc(C(=O)N2CCN(c3ccc(F)cc3F)C(=O)C2C)c1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccccc3C)C(C)C2=O)cc1F,test_scaffolds
CCCNC(=O)N1CCN(c2ccc3c(c2)OCO3)C(=O)C1C,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3cccc(Cl)c3)C(C)C2=O)c1,test_scaffolds
CCc1ccc(N2CCN(C(=O)c3ccccc3)C(C)C2=O)cc1,test_scaffolds
Cc1cccc(C(=O)N2CCN(c3cc(C)ccc3F)C(=O)C2C)c1,test_scaffolds
CC(C)CC(=O)N1CCN(c2ccc3c(c2)OCO3)C(=O)C1C,test_scaffolds
CCC(=O)N1CCN(c2ccc3c(c2)OCO3)C(=O)C1C,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)C(C)C1=O,test_scaffolds
CC1C(=O)N(c2ccccc2F)CCN1C(=O)c1cccc(F)c1,test_scaffolds
Cc1ccccc1C(=O)N1CCN(c2cccc(F)c2)C(=O)C1C,test_scaffolds
COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)C(=O)C2C)cc1,test_scaffolds
CC1C(=O)N(c2ccccc2Cl)CCN1C(=O)c1ccccc1,test_scaffolds
Cc1ccccc1C(=O)N1CCN(c2ccccc2Cl)C(=O)C1C,test_scaffolds
COc1cccc(N2CCN(C(=O)c3cccc(C)c3)C(C)C2=O)c1,test_scaffolds
CC1C(=O)N(c2ccc(F)cc2F)CCN1C(=O)c1ccccc1,test_scaffolds
Cc1ccccc1C(=O)N1CCN(c2ccc(F)cc2F)C(=O)C1C,test_scaffolds
Cc1cccc(C(=O)N2CCN(c3cccc(C)c3C)C(=O)C2C)c1,test_scaffolds
Cc1cc(C)cc(N2CCN(C(=O)c3ccccc3C)C(C)C2=O)c1,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2cccc(C)c2)C(C)C1=O,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccccc3C)C(C)C2=O)c(C)c1,test_scaffolds
CC1C(=O)N(c2ccc(Cl)cc2)CCN1C(=O)c1ccccc1F,test_scaffolds
Cc1cccc(C(=O)N2CCN(c3cc(C)ccc3C)C(=O)C2C)c1,test_scaffolds
CC1C(=O)N(c2ccc(Cl)cc2)CCN1C(=O)c1ccccc1,test_scaffolds
Cc1ccccc1C(=O)N1CCN(c2cccc(C)c2C)C(=O)C1C,test_scaffolds
CC1C(=O)N(c2ccc(Cl)cc2)CCN1C(=O)c1cccc(F)c1,test_scaffolds
Cc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)C(=O)C2C)c1,test_scaffolds
Cc1ccc(C)c(N2CCN(C(=O)c3ccccc3F)C(C)C2=O)c1,test_scaffolds
Cc1ccc(C)c(N2CCN(C(=O)c3ccccc3C)C(C)C2=O)c1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3ccccc3C)C(C)C2=O)c1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3cccc(F)c3)C(C)C2=O)cc1F,test_scaffolds
CCn1c(C(=O)NCc2ccc3c(c2)OCO3)cc2sc(C)cc21,test_scaffolds
CCNC(=O)c1cc2sccc2n1CC1CCCCO1,test_scaffolds
COC(=O)c1ccc(NC2CCCC(C)C2C)nn1,test_scaffolds
O=C(Cc1ccc(Br)cc1)Cc1ccccn1,test_scaffolds
O=C(Cc1cccc(Br)c1)Cc1ccccn1,test_scaffolds
COc1ccccc1C(O)CCOc1ccccc1,test_scaffolds
CCCNC(=O)c1cc2sccc2n1CC1CCCCO1,test_scaffolds
CCCCC(=O)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1,test_scaffolds
CCNC(=O)N1CCOC(CN(CCOC)C(=O)c2ccco2)C1,test_scaffolds
Cc1cc(C(=O)Nc2ncc(C#CCO)s2)on1,test_scaffolds
Cn1nccc1C(=O)Nc1ncc(C#CCO)s1,test_scaffolds
O=C(Nc1ccccc1C#CCO)C1CCCCC1,test_scaffolds
O=C(Nc1ccc(C#CCO)cc1)C1CCCCC1,test_scaffolds
O=C(Nc1ncc(C#CCCO)s1)c1ccno1,test_scaffolds
Cn1nccc1C(=O)Nc1ncc(C#CCCO)s1,test_scaffolds
c1ccc2c(c1)nc(N1CCOCC1)n1c(C3CCCCC3)nnc21,test_scaffolds
CC(C)NC(=O)Cc1ccc(NCc2ccco2)cc1,test_scaffolds
CC(C)CNC(=O)Cc1ccc(NCc2ccoc2)cc1,test_scaffolds
Nc1cccc(-c2nccn2CC(=O)NC2CC2)c1,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1c[nH]nc1N,test_scaffolds
Nc1n[nH]cc1S(=O)(=O)NCc1cccnc1,test_scaffolds
Cn1cc(S(=O)(=O)NCc2cccnc2)c(N)n1,test_scaffolds
CCn1cc(S(=O)(=O)NCc2cccnc2)c(N)n1,test_scaffolds
Cn1cc(S(=O)(=O)NCC2CCCCC2)c(N)n1,test_scaffolds
CC(NS(=O)(=O)c1c[nH]nc1N)c1cccnc1,test_scaffolds
CN(Cc1cccnc1)S(=O)(=O)c1c[nH]nc1N,test_scaffolds
CN(Cc1cccnc1)S(=O)(=O)c1cn(C)nc1N,test_scaffolds
Cn1ccc(NCc2cccc3c2OCCCO3)n1,test_scaffolds
CC(Nc1ccn(C)n1)c1nc2ccccc2n1C,test_scaffolds
Cn1ccc(NCc2c[nH]nc2-c2cccs2)n1,test_scaffolds
Cn1ccc(NC2CCN(CC(F)(F)F)CC2)n1,test_scaffolds
CCOC(=O)CNC(=O)c1c(C)oc2nc[nH]c(=O)c12,test_scaffolds
CCOC(=O)CNC(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
CCOC(=O)CNC(=O)c1csc(-c2ccco2)n1,test_scaffolds
CCOC(=O)CNC(=O)c1cnc2ccccn2c1=O,test_scaffolds
CCOC(=O)CNC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
CCOC(=O)CNC(=O)C1Cc2ccccc2S1,test_scaffolds
CCOC(=O)CNC(=O)c1cccc2ncccc12,test_scaffolds
CCOC(=O)CNS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
O=C(NCC1Cc2ccccc21)c1ccc(=O)[nH]c1,test_scaffolds
Cc1n[nH]c(C)c1C(=O)NCC1Cc2ccccc21,test_scaffolds
O=C(Nc1nncs1)c1ccccc1C#CCO,test_scaffolds
O=C(Nc1nncs1)c1ccccc1C#CCCO,test_scaffolds
O=C(Nc1nncs1)c1cc(F)ccc1C#CCO,test_scaffolds
O=C(Nc1nncs1)c1cc(C#CCO)ccc1F,test_scaffolds
O=C(Nc1nncs1)c1ccc(C#CCO)cc1F,test_scaffolds
COc1cccc(N2CCC(C(=O)NCc3ccco3)C2=O)c1,test_scaffolds
Cc1cc(C)cc(N2CCC(C(=O)NCC3CCCO3)C2=O)c1,test_scaffolds
COc1ccc(OC)c(N2CCC(C(=O)NCC3CCCO3)C2=O)c1,test_scaffolds
Cc1ccc(Cl)c(N2CCC(C(=O)NCc3ccco3)C2=O)c1,test_scaffolds
Cc1cccc(C)c1N1CCC(C(=O)NCC2CCCO2)C1=O,test_scaffolds
COc1ccc(N2CCC(C(=O)NCC3CCCO3)C2=O)cc1,test_scaffolds
O=C(NCC1CCCO1)C1CCN(c2ccc(F)cc2F)C1=O,test_scaffolds
O=C(C1CCN(c2ccc(Cl)cc2Cl)C1=O)N1CCOCC1,test_scaffolds
CC(C)c1ccc(N2CCC(C(=O)N3CCOCC3)C2=O)cc1,test_scaffolds
Cc1cccc(N2CCC(C(=O)NCc3ccco3)C2=O)c1C,test_scaffolds
Cc1cccc(N2CCC(C(=O)NCC3CCCO3)C2=O)c1C,test_scaffolds
Cc1cccc(N2CCC(C(=O)N3CCOCC3)C2=O)c1C,test_scaffolds
O=C(NCC1CCCO1)C1CCN(c2ccc(Cl)cc2F)C1=O,test_scaffolds
Cc1ccc(C)c(N2CCC(C(=O)NCC3CCCO3)C2=O)c1,test_scaffolds
Cc1ccc(C)c(N2CCC(C(=O)N3CCOCC3)C2=O)c1,test_scaffolds
Cc1ccccc1N1CCC(C(=O)NCC2CCCO2)C1=O,test_scaffolds
COc1cccc(N2CCC(C(=O)NCC3CCCO3)C2=O)c1,test_scaffolds
O=C(C1CCN(c2ccc(F)cc2F)C1=O)N1CCOCC1,test_scaffolds
Cc1ccc(Cl)cc1N1CCC(C(=O)NCC2CCCO2)C1=O,test_scaffolds
Cc1cc(C)cc(N2CCC(C(=O)NCc3ccco3)C2=O)c1,test_scaffolds
COc1ccc(N2CCC(C(=O)N3CCOCC3)C2=O)cc1,test_scaffolds
O=C(NCc1ccco1)C1CCN(c2cccc(Cl)c2)C1=O,test_scaffolds
O=C(C1CCN(c2cccc(Cl)c2)C1=O)N1CCOCC1,test_scaffolds
O=C(NCc1ccco1)C1CCN(c2ccc(F)c(Cl)c2)C1=O,test_scaffolds
Cc1ccc(N2CCC(C(=O)NCc3ccco3)C2=O)c(C)c1,test_scaffolds
Cc1cccc(N2CCC(C(=O)NCc3ccco3)C2=O)c1,test_scaffolds
Cc1ccc(N2CCC(C(=O)NCc3ccco3)C2=O)cc1Cl,test_scaffolds
Cc1ccc(N2CCC(C(=O)NCC3CCCO3)C2=O)cc1Cl,test_scaffolds
Cc1c(Cl)cccc1N1CCC(C(=O)NCc2ccco2)C1=O,test_scaffolds
O=C(NCc1ccco1)C1CCN(c2ccccc2Cl)C1=O,test_scaffolds
Cc1ccc(N2CCC(C(=O)NCC3CCCO3)C2=O)c(C)c1,test_scaffolds
O=C(NCC1CCCO1)C1CCN(c2cccc(F)c2)C1=O,test_scaffolds
CC(NS(=O)(=O)c1ccc(F)cc1Br)C1CC1,test_scaffolds
COc1ccccc1N1CCC(C(=O)N2CCOCC2)C1=O,test_scaffolds
O=C(NCC1CCCO1)C1CCN(c2ccc(Cl)cc2)C1=O,test_scaffolds
O=C(NCc1ccco1)C1CCN(c2cccc(F)c2)C1=O,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1ccc(F)cc1Br,test_scaffolds
O=S(=O)(c1ccc(C#CCO)cc1Cl)N1CCCC1,test_scaffolds
O=S(=O)(c1ccc(C#CCCO)cc1)N1CCCC1,test_scaffolds
O=S(=O)(NCC1CC1)c1ccc(C#CCO)cc1,test_scaffolds
O=S(=O)(NCC1CC1)c1ccc(C#CCO)cc1Cl,test_scaffolds
Cc1cc(S(=O)(=O)NCC2CC2)ccc1C#CCO,test_scaffolds
CC(NS(=O)(=O)c1cccc(C#CCO)c1)C1CC1,test_scaffolds
CCOC(=O)c1ccc2nc(C(F)(F)F)ccc2c1,test_scaffolds
CCOC(=O)c1ccc2ccc(C(F)(F)F)nc2c1,test_scaffolds
COC(=O)c1[nH]c2nc(C(F)(F)F)ccc2c1Br,test_scaffolds
CCOC(=O)c1cnn2cc(-c3ccc(Cl)cc3)cnc12,test_scaffolds
CCOC(=O)c1cnn2cc(-c3ccc(Br)cc3)cnc12,test_scaffolds
c1ccc(NCCc2nnc3n2CCCCC3)cc1,test_scaffolds
COc1ccccc1OCC1CN(Cc2ccccc2Cl)CCO1,test_scaffolds
CCOC(=O)c1cc(C(=O)c2ccccc2)[nH]c1C,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)c2ccccc2)c1C,test_scaffolds
COc1ccc(C2CCCCC2=O)c(OC)c1OC,test_scaffolds
OCCc1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
O=C(CNc1ccccc1)NCCc1ccccn1,test_scaffolds
Cc1ccc(C(C)NC(=O)CNc2ccccc2)o1,test_scaffolds
COc1ccc(C(C)=O)c(OC(=O)c2ccncc2)c1,test_scaffolds
COc1ncccc1CNC1Cc2ccccc2C1,test_scaffolds
COc1ncccc1CNc1ccnc(C(N)=O)c1,test_scaffolds
Nc1cccc(Sc2ccc(C(F)(F)F)cn2)c1,test_scaffolds
Cc1nnc(SCCOc2cccc(C#N)c2)s1,test_scaffolds
Cc1nnc(SCCOc2ccc(CC#N)cc2)s1,test_scaffolds
CCOc1cccc(CNc2nc(C)cc(C)n2)c1,test_scaffolds
COc1cccc(CNC(=O)C(N)c2ccccc2)c1,test_scaffolds
c1cncc(CCNCc2cccc3c2OCCO3)c1,test_scaffolds
N#Cc1cnc2ccccc2c1NCCc1cccnc1,test_scaffolds
Nc1cnn(CC(=O)NCCCc2ccccc2)c1,test_scaffolds
Nc1n[nH]cc1S(=O)(=O)NCCCc1ccccc1,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)N1CCCC1C(N)=O,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)NCc1cccnc1,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)NCC1CCCCC1,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)NC(C)c1cccnc1,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)N(C)Cc1cccnc1,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)N1CCCC1C(=O)N(C)C,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)N1CCSc2ccccc21,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)NCC1Cc2ccccc21,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)NCCCc1ccccc1,test_scaffolds
CC(CCc1ccccc1)NS(=O)(=O)c1cn[nH]c1,test_scaffolds
O=S(=O)(NC1CCOc2ccccc21)c1cn[nH]c1,test_scaffolds
CN(CC1CCCCC1)S(=O)(=O)c1cn[nH]c1,test_scaffolds
O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1cn[nH]c1,test_scaffolds
CCCn1c(N)c(NC2CCOCC2)c(=O)[nH]c1=O,test_scaffolds
CCn1c(N)c(NC2CCOCC2)c(=O)[nH]c1=O,test_scaffolds
O=C(NCC1CCOC1)C1CNc2ccccc2O1,test_scaffolds
Nc1ccc(F)cc1C(=O)NCCC1CCCC1,test_scaffolds
Nc1cc(C(=O)NCCC2CCCC2)ccc1Cl,test_scaffolds
Nc1ccccc1OCC(=O)NCCC1CCCC1,test_scaffolds
Nc1ccc(Cl)c(C(=O)NCCC2CCCC2)c1,test_scaffolds
Nc1cc(Cl)ccc1C(=O)NCCC1CCCC1,test_scaffolds
Nc1ccc(C(=O)NCCC2CCCC2)c(Cl)c1,test_scaffolds
Nc1ccc(Cl)cc1C(=O)NCCC1CCCC1,test_scaffolds
COc1ccc(C(=O)NCCC2CCCC2)cc1N,test_scaffolds
Nc1cc(C(=O)NCCC2CCCC2)ccc1F,test_scaffolds
Nc1ccc(F)c(C(=O)NCCC2CCCC2)c1,test_scaffolds
Nc1cc(C(=O)NCCC2CCCC2)n(C2CC2)c1,test_scaffolds
Cc1c(N)cc(C(=O)NCCC2CCCC2)cc1F,test_scaffolds
Nc1cccc(CS(=O)(=O)NCCC2CCCC2)c1,test_scaffolds
CCOC(=O)c1cccnc1NCCC1CCCC1,test_scaffolds
COC(=O)c1ccc(NCCC2CCCCC2)nn1,test_scaffolds
CN(CCCNS(=O)(=O)c1cn[nH]c1)c1ccccc1,test_scaffolds
N#CCCN(Cc1cccnc1)S(=O)(=O)c1cn[nH]c1,test_scaffolds
CC(NS(=O)(=O)c1cn[nH]c1)c1cccnc1,test_scaffolds
CN(Cc1cccnc1)S(=O)(=O)c1cn[nH]c1,test_scaffolds
CN(C)C(=O)C1CCCN1S(=O)(=O)c1cn[nH]c1,test_scaffolds
CN(CCNS(=O)(=O)c1cn[nH]c1)c1ccccc1,test_scaffolds
O=S(=O)(c1cn[nH]c1)N1CCSc2ccccc21,test_scaffolds
CN(CCCc1ccccc1)S(=O)(=O)c1cn[nH]c1,test_scaffolds
O=S(=O)(NCC1Cc2ccccc21)c1cn[nH]c1,test_scaffolds
O=S(=O)(NCCCc1ccccc1)c1cn[nH]c1,test_scaffolds
COCCCOc1c(N)cnc2ccc(Br)cc12,test_scaffolds
N#Cc1ccc(CNC(=O)C(N)c2ccccc2)cc1,test_scaffolds
N#Cc1cccc(CNC(=O)C(N)c2ccccc2)c1,test_scaffolds
CC(C)n1cc(Br)cc1C(=O)NCc1ccc(C#N)cc1,test_scaffolds
CC(C)n1cc(Br)cc1C(=O)NCc1cccc(C#N)c1,test_scaffolds
CC(NC(=O)c1cc(Br)cn1C)c1ccc(C#N)cc1,test_scaffolds
N#Cc1ccc(CNCC(O)c2cccs2)cc1,test_scaffolds
N#Cc1cccc(CNCC(O)c2cccs2)c1,test_scaffolds
CN(C)C(=O)CCNC(c1cccs1)c1cccs1,test_scaffolds
Nc1ccc(NCc2ccco2)c(C(F)(F)F)c1,test_scaffolds
CC(Nc1ccc(N)cc1C(F)(F)F)c1ccco1,test_scaffolds
Nc1ccc(Sc2ccccn2)c(C(F)(F)F)c1,test_scaffolds
Cn1cnnc1Sc1ccc(N)cc1C(F)(F)F,test_scaffolds
Nc1ccc(SCc2ccco2)c(C(F)(F)F)c1,test_scaffolds
NS(=O)(=O)c1ccc(OCC(F)F)c2ncccc12,test_scaffolds
Nc1ccc(Cl)cc1-c1nc(C2CCCC2)no1,test_scaffolds
Nc1cc(Cl)ccc1-c1nc(C2CCCC2)no1,test_scaffolds
Nc1cc(-c2nc(C3CCCC3)no2)ccc1Cl,test_scaffolds
Nc1cc(-c2nc(C3CCCC3)no2)c(F)cc1F,test_scaffolds
Nc1ccc(Cl)c(-c2nc(C3CCCC3)no2)c1,test_scaffolds
Nc1cc(Br)ccc1-c1nc(C2CCCC2)no1,test_scaffolds
CC1CCC(Nc2cc3ccccc3c(=O)[nH]2)CC1,test_scaffolds
CCn1cc(Nc2cc3ccccc3c(=O)[nH]2)cn1,test_scaffolds
N#Cc1cc(N)cnc1Oc1ccc2c(c1)OCO2,test_scaffolds
N#Cc1cc(N)cnc1Sc1ccc(Cl)cc1,test_scaffolds
COc1cccc(Sc2ncc(N)cc2C#N)c1,test_scaffolds
N#Cc1cc(N)cnc1Sc1ccccc1Cl,test_scaffolds
Cc1ccc(Sc2ncc(N)cc2C#N)c(C)c1,test_scaffolds
COc1ccc(Sc2ncc(N)cc2C#N)cc1,test_scaffolds
Cc1ccc(Sc2ncc(N)cc2C#N)cc1C,test_scaffolds
Cc1ccc(C)c(Sc2ncc(N)cc2C#N)c1,test_scaffolds
N#Cc1cc(N)cnc1Sc1ccc(F)c(F)c1,test_scaffolds
N#Cc1cc(N)cnc1Sc1ccccc1Br,test_scaffolds
N#Cc1cc(N)cnc1Sc1ccc(Br)cc1,test_scaffolds
N#Cc1cc(N)cnc1Sc1ccc(F)cc1F,test_scaffolds
N#Cc1cc(N)cnc1Sc1cc(F)ccc1F,test_scaffolds
CNC(c1cnc2ccccc2c1)c1ncccn1,test_scaffolds
CC(Nc1cccc(S(C)(=O)=O)c1)c1ccco1,test_scaffolds
CS(=O)(=O)c1cccc(NCc2ccco2)c1,test_scaffolds
Cc1ccc(CNc2cccc(S(C)(=O)=O)c2)o1,test_scaffolds
Cc1ccc(C(C)Nc2cccc(S(C)(=O)=O)c2)o1,test_scaffolds
Cn1nccc1CNc1cccc(S(C)(=O)=O)c1,test_scaffolds
c1csc(-c2ccc(NCC3CCOC3)cc2)n1,test_scaffolds
c1cncc(CNc2ccc(-c3nccs3)cc2)c1,test_scaffolds
C=CCSc1ccccc1NCc1ccnn1C,test_scaffolds
Clc1ccc(NCc2ccncc2)c2ncccc12,test_scaffolds
Clc1ccc(NCc2cc[nH]n2)c2ncccc12,test_scaffolds
CC(=O)Nc1cc(NC(C)c2ccco2)ccc1F,test_scaffolds
CC(=O)Nc1cc(NCc2ccc(C)o2)ccc1F,test_scaffolds
CC(=O)Nc1cc(NCc2ccnn2C)ccc1F,test_scaffolds
c1cc(CNc2ccc(-n3cncn3)cc2)ccn1,test_scaffolds
Cc1n[nH]cc1CNc1ccc(-n2cncn2)cc1,test_scaffolds
Cn1cc(CNc2ccc(-n3cncn3)cc2)cn1,test_scaffolds
Cc1ccc(CNc2c(C)cc(Br)cc2C)o1,test_scaffolds
Cc1cc(Br)cc(C)c1NCc1ccnn1C,test_scaffolds
Cc1nccn1-c1ncccc1NC1CCOCC1,test_scaffolds
c1cnn(Cc2ccc(NCC3CCOC3)cc2)c1,test_scaffolds
CC(Nc1ccc2nccnc2c1)c1ccncc1,test_scaffolds
CC(Nc1ccc2nccnc2c1)c1ccccn1,test_scaffolds
C#CCN1CCC(Nc2ccc(=O)n(CC)c2)CC1,test_scaffolds
CCn1cc(NC2CCN(C(N)=O)CC2)ccc1=O,test_scaffolds
CCn1cc(NC2CCN(C(C)=O)CC2)ccc1=O,test_scaffolds
CCn1cc(NC(C)c2cc(C)oc2C)ccc1=O,test_scaffolds
CCn1cc(NCc2c(C)nn(C)c2C)ccc1=O,test_scaffolds
Clc1ccc(-n2cccn2)c(NC2CCOCC2)c1,test_scaffolds
Clc1ccc(-n2cccn2)c(NCc2cc[nH]n2)c1,test_scaffolds
CCCn1cc(NCc2c(C)n[nH]c2C)ccc1=O,test_scaffolds
CCCn1cc(NCc2csnn2)ccc1=O,test_scaffolds
Clc1cccc(NCc2cc[nH]n2)c1-n1cccn1,test_scaffolds
CC(Nc1cccc(N2CCCC2)c1)c1ccco1,test_scaffolds
c1ccc(CNc2cccc(N3CCCC3)c2)nc1,test_scaffolds
Cc1ccc(CNc2cccc(N3CCCC3)c2)o1,test_scaffolds
c1cc(NCc2ccncc2)cc(N2CCCC2)c1,test_scaffolds
Cn1nccc1CNc1cccc(N2CCCC2)c1,test_scaffolds
c1csc(CNc2ccc(-c3cnco3)cc2)c1,test_scaffolds
c1ncc(-c2ccc(NCc3csnn3)cc2)o1,test_scaffolds
CC(C)COc1cccc(NCc2ccnn2C)c1,test_scaffolds
CC(Cc1c(F)cccc1F)NCc1ccncc1,test_scaffolds
COC(=O)Nc1cccc(NC(C)c2ccco2)c1,test_scaffolds
COC(=O)Nc1cccc(NCc2ccc(C)o2)c1,test_scaffolds
COC(=O)Nc1cccc(NCc2ccnn2C)c1,test_scaffolds
COc1cc(Br)cc(C)c1NCc1ccnn1C,test_scaffolds
Cc1ccccc1CC(C)NC(C)c1ccncc1,test_scaffolds
N#CCCCOc1cccc(NCc2ccco2)c1,test_scaffolds
Cc1ccc(CNc2cccc(OCCCC#N)c2)o1,test_scaffolds
COCCOc1cccc(NC(C)c2ccco2)c1,test_scaffolds
COCCOc1cccc(NCc2ccc(C)o2)c1,test_scaffolds
COCCOc1cccc(NCc2ccnn2C)c1,test_scaffolds
CCCOc1ccc(Cl)cc1NCc1ccnn1C,test_scaffolds
CCCOc1cc(C)ccc1NCc1ccnn1C,test_scaffolds
c1cc(NCc2csnn2)cc(-c2nccs2)c1,test_scaffolds
CNC(=O)c1cc(NC(C)c2ccco2)ccc1Cl,test_scaffolds
CNC(=O)c1cc(NCc2ccco2)ccc1Cl,test_scaffolds
CNC(=O)c1cc(NCc2ccc(C)o2)ccc1Cl,test_scaffolds
CNC(=O)c1cc(NCc2ccnn2C)ccc1Cl,test_scaffolds
COCCOc1cc(C)ccc1NCc1ccco1,test_scaffolds
CC(C)NC(=O)c1ccc(NCc2ccco2)cc1,test_scaffolds
CCNC(=O)c1ccc(NCc2ccco2)c(C)c1,test_scaffolds
CC(C)COc1ccccc1NCc1ccnn1C,test_scaffolds
CCOc1ccc(Cl)cc1NCc1ccco1,test_scaffolds
CCOc1ccc(Cl)cc1NCc1ccnn1C,test_scaffolds
CC(C)CC(C)Nc1ccc(-n2cc[nH]c2=O)cc1,test_scaffolds
CCC(CC)CNc1ccc(-n2cc[nH]c2=O)cc1,test_scaffolds
CCCCCCNc1ccc(-n2cc[nH]c2=O)cc1,test_scaffolds
CCC(Nc1ccc(-n2cc[nH]c2=O)cc1)C(C)C,test_scaffolds
CC(Nc1ccc(-n2cc[nH]c2=O)cc1)C1(C)CC1,test_scaffolds
CCCC(C)CNc1ccc(-n2cc[nH]c2=O)cc1,test_scaffolds
CCC(C)C(C)Nc1ccc(-n2cc[nH]c2=O)cc1,test_scaffolds
C=CCNC(=O)c1ccc(NCc2ccco2)cc1,test_scaffolds
CCS(=O)(=O)Nc1ccc(NCc2ccco2)cc1,test_scaffolds
c1ccc(Cn2cc(NCc3cccs3)cn2)cc1,test_scaffolds
c1ccc(Cn2cc(NCc3csnn3)cn2)cc1,test_scaffolds
c1cc(Cn2cncn2)cc(NC2CCOCC2)c1,test_scaffolds
c1cc(Cn2cncn2)cc(NCc2csnn2)c1,test_scaffolds
Cn1cc(NC2CCSc3ccccc32)ccc1=O,test_scaffolds
COC(=O)c1occc1CNc1ccc(=O)n(C)c1,test_scaffolds
Cn1cc(NC2CCN(C(N)=O)CC2)ccc1=O,test_scaffolds
Cn1cc(NCc2cnn(C(C)(C)C)c2)ccc1=O,test_scaffolds
CC(C)c1nn(C)cc1CNc1ccc(=O)n(C)c1,test_scaffolds
CCc1nc2cc(NCc3ccnn3C)ccc2o1,test_scaffolds
Cc1nn(C(C)C)c(C)c1NCc1ccc2c(c1)CCO2,test_scaffolds
Cc1c(NC(C)c2ccco2)cccc1S(N)(=O)=O,test_scaffolds
Cc1c(NCc2ccco2)cccc1S(N)(=O)=O,test_scaffolds
Cc1ccc(CNc2cccc(S(N)(=O)=O)c2C)o1,test_scaffolds
Cc1c(NCc2ccnn2C)cccc1S(N)(=O)=O,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cc(Br)cn2C)cc1,test_scaffolds
CC(NC(=O)c1cc(Br)cn1C)C(=O)N1CCCCC1,test_scaffolds
CC(NC(=O)c1cc(Br)c[nH]1)C(=O)N1CCCCC1,test_scaffolds
CC(NS(=O)(=O)c1cn[nH]c1)C(=O)N1CCCCC1,test_scaffolds
O=C(Nc1ccc(-c2cnco2)cc1)c1cn[nH]c1,test_scaffolds
O=C(Nc1cccc2[nH]ncc12)c1ccc(=O)[nH]c1,test_scaffolds
CC(NC(=O)c1cn[nH]c1)C(=O)N1CCCCC1,test_scaffolds
Cc1ncc(CNc2cccc3ccccc23)s1,test_scaffolds
Cc1ncc(CNc2ccc(-c3nnco3)cc2)s1,test_scaffolds
Cc1ncc(CNc2ccc(-n3cccn3)nc2)s1,test_scaffolds
Cc1ncc(CNc2ccc(-n3ccnc3)nc2)s1,test_scaffolds
Cc1ncc(CNc2cccc(-n3cccn3)c2)s1,test_scaffolds
Cc1ncc(CNc2cccc3c(O)cccc23)s1,test_scaffolds
COc1ccc(CN(C)C(=O)C(N)c2ccccc2)cc1,test_scaffolds
COc1cccc(CN(C)C(=O)C(N)c2ccccc2)c1,test_scaffolds
CN(Cc1ccccc1Cl)C(=O)C(N)c1ccccc1,test_scaffolds
CN(Cc1c(F)cccc1Cl)C(=O)C(N)c1ccccc1,test_scaffolds
CN(Cc1cccc(Cl)c1)C(=O)C(N)c1ccccc1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)C(N)c1ccccc1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)CNc1ccccc1,test_scaffolds
CN(Cc1ccc(Cl)cc1)C(=O)C(N)c1ccccc1,test_scaffolds
Cc1ccc(CN(C)C(=O)C(N)c2ccccc2)c(C)c1,test_scaffolds
Nc1cccc(C(=O)N(Cc2ccco2)C2CC2)c1,test_scaffolds
Nc1ccc(C(=O)N(Cc2ccco2)C2CC2)cc1,test_scaffolds
Cc1cccc(CN(C)C(=O)C(N)c2ccccc2)c1,test_scaffolds
CCN(CC1CCOC1)C(=O)c1ccc2c(c1)CCN2,test_scaffolds
O=S(=O)(c1cn[nH]c1)N(Cc1cccnc1)C1CC1,test_scaffolds
O=S(=O)(c1cn[nH]c1)N(Cc1ccco1)C1CCCC1,test_scaffolds
O=S(=O)(c1cn[nH]c1)N1CCCC1c1ccsc1,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)N1CCCC1c1ccsc1,test_scaffolds
O=S(=O)(c1cn[nH]c1)N1CCCC1C1CCCCC1,test_scaffolds
CN(Cc1nnc2n1CCC2)S(=O)(=O)c1cn[nH]c1,test_scaffolds
CC(C)N(Cc1cccnc1)S(=O)(=O)c1cn[nH]c1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1cn[nH]c1,test_scaffolds
O=C(c1cn[nH]c1)N1CCc2sccc2C1C1CC1,test_scaffolds
CN(CCCOc1ccccc1)C(=O)c1cn[nH]c1,test_scaffolds
Cc1n[nH]c(C)c1C(=O)N(CC(N)=O)C1CCCC1,test_scaffolds
CN(CC1CCCCC1)C(=O)c1c[nH]c2ccccc12,test_scaffolds
CC(c1ccncc1)N(C)C(=O)c1ccc(=O)[nH]c1,test_scaffolds
CCN(CC1CCOC1)C(=O)c1c(C)n[nH]c1C,test_scaffolds
CCn1cc(Br)cc1C(=O)NC1(C#N)CCC1,test_scaffolds
CCCn1cc(Br)cc1C(=O)NC1(C#N)CCC1,test_scaffolds
CC(C)n1cc(Br)cc1C(=O)NC1(C#N)CCC1,test_scaffolds
N#CC1(NC(=O)c2cc(Br)cn2C2CC2)CCC1,test_scaffolds
CCC1COC(C)CN1C(=O)c1cc(Br)cn1CC,test_scaffolds
CCn1cc(Br)cc1C(=O)NC(C)Cn1ccnc1,test_scaffolds
O=C(NC1CCCC(O)C1)c1cc(Br)cn1C1CC1,test_scaffolds
CC(NC(=O)c1cc(Br)cn1C)c1cccc(O)c1,test_scaffolds
CC(NC(=O)c1cc(Br)c[nH]1)c1cccc(O)c1,test_scaffolds
Cn1cc(Br)cc1C(=O)Nc1ccccc1-n1ccnc1,test_scaffolds
O=C(Nc1ccccc1-n1ccnc1)c1cc(Br)c[nH]1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)c2cc(Br)c[nH]2)cn1,test_scaffolds
CCN(CC)c1ccc(NC(=O)c2cc(Br)c[nH]2)cn1,test_scaffolds
CC(NC(=O)c1cc(Br)cn1C)c1nncn1C,test_scaffolds
CCn1cc(Br)cc1C(=O)NC(C)c1nncn1C,test_scaffolds
CC(NC(=O)c1cc(Br)c[nH]1)c1nncn1C,test_scaffolds
CN(C)c1ncccc1NC(=O)c1cc(Br)cn1C,test_scaffolds
CN(C)c1ncccc1NC(=O)c1cc(Br)c[nH]1,test_scaffolds
CCn1cc(Br)cc1C(=O)Nc1cccnc1OC,test_scaffolds
CC(c1ccccc1F)N(C)C(=O)c1cc(Br)cn1C,test_scaffolds
Cc1cccc(CN(C)C(=O)c2cc(Br)cn2C)c1,test_scaffolds
Cn1cc(Br)cc1C(=O)N1CCOC2CCCCC21,test_scaffolds
Cc1cc(C2CCCN2C(=O)c2cc(Br)c[nH]2)on1,test_scaffolds
CN(Cc1cccc(O)c1)C(=O)c1cc(Br)cn1C,test_scaffolds
CN(Cc1cccc(O)c1)C(=O)c1cc(Br)c[nH]1,test_scaffolds
CNC(=O)C1CCCN1C(=O)c1cc(Br)cn1C,test_scaffolds
CNC(=O)C1CCCN1C(=O)c1cc(Br)c[nH]1,test_scaffolds
COc1ccc(N)c(C(=O)NCCc2cccs2)c1,test_scaffolds
COc1ccc(N)c(C(=O)Nc2nncs2)c1,test_scaffolds
COc1ccc(N)c(C(=O)NCCC2CCCC2)c1,test_scaffolds
CCOC(=O)C1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
COC(=O)C(NCC1CCCO1)c1ccccc1Cl,test_scaffolds
CNC(=O)c1ccc(CNCCc2cccs2)cc1,test_scaffolds
CCN(CCO)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
CCN(CCO)C(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
CCN(CCO)C(=O)c1occc1-c1ccccc1,test_scaffolds
CCN(CCO)C(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
Cc1ccc(C)c(OCC(=O)N2CCCCC2CCO)c1,test_scaffolds
OC(CNCc1ccc(Cl)cc1)c1cccs1,test_scaffolds
OC(CNCc1ccccc1Cl)c1cccs1,test_scaffolds
COc1ccc(CNCC(O)c2cccs2)cc1,test_scaffolds
COc1ccccc1CNCC(O)c1cccs1,test_scaffolds
OC(CNCc1ccc(F)cc1)c1cccs1,test_scaffolds
OC(CNCc1ccccc1F)c1cccs1,test_scaffolds
OC(CNCc1ccncc1)c1ccc(F)c(F)c1,test_scaffolds
CNC(=O)c1ccc(CNCCc2cccnc2)cc1,test_scaffolds
Nc1ccc(-c2nc3nc(N)nc(N)c3nc2-c2ccc(N)cc2)cc1,test_scaffolds
COCCn1c(COc2ccc(OC)cc2)nc2ccccc21,test_scaffolds
CCOC(=O)c1oc2nc(C(C)C)c3c(c2c1N)CCC3,test_scaffolds
Cn1nnnc1SCc1cccc(CSc2nnnn2C)n1,test_scaffolds
CC(C)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,test_scaffolds
CCN(CC)C(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
Nn1c(CSc2ccccn2)nc2ccccc2c1=O,test_scaffolds
OC(CNCc1ccncc1)c1ccc2ccccc2c1,test_scaffolds
OC(CNCc1ccncc1)c1cc(F)ccc1F,test_scaffolds
OC(CNCc1ccncc1)c1cccc(C(F)(F)F)c1,test_scaffolds
CC(C)Cc1ccc(C(O)CNCc2ccncc2)cc1,test_scaffolds
COc1ccc(C)cc1C(O)CNCc1ccncc1,test_scaffolds
CCOc1cccc(CNCC(O)c2cccs2)c1,test_scaffolds
O=C(c1cccn1C1CC1)N1CCCCC1CCO,test_scaffolds
O=S(=O)(Cc1ccccc1)N1CCCCC1CCO,test_scaffolds
O=S(=O)(N1CCOCC1)N1CCCCC1CCO,test_scaffolds
O=S(=O)(N1CCCCCC1)N1CCCCC1CCO,test_scaffolds
O=C(c1ccc2c(c1)CCC2)N1CCC(CO)CC1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCC(CO)CC1,test_scaffolds
Cn1nc(C(=O)N2CCC(CO)CC2)ccc1=O,test_scaffolds
CC(Oc1ccc(Br)cc1)C(=O)N1CCC(CO)CC1,test_scaffolds
O=C(c1cncn1-c1ccccc1)N1CCC(CO)CC1,test_scaffolds
O=C(COc1cccc(Cl)c1)N1CCC(CO)CC1,test_scaffolds
O=C(COc1ccccc1Cl)N1CCC(CO)CC1,test_scaffolds
Cc1cccc(OCC(=O)N2CCC(CO)CC2)c1,test_scaffolds
O=C(COc1cccc(Br)c1)N1CCC(CO)CC1,test_scaffolds
CC(Oc1ccccc1C#N)C(=O)N1CCC(CO)CC1,test_scaffolds
O=C(c1ccn(-c2ccccc2)n1)N1CCC(CO)CC1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)N1CCC(CO)CC1,test_scaffolds
CSc1ncc(Cl)c(C(=O)N2CCC(CO)CC2)n1,test_scaffolds
Cn1ccc(C(=O)N2CCC(CO)CC2)cc1=O,test_scaffolds
O=C(COc1cccc(F)c1)N1CCC(CO)CC1,test_scaffolds
O=C(COc1ccccc1F)N1CCC(CO)CC1,test_scaffolds
O=C(COc1ccccc1O)N1CCC(CO)CC1,test_scaffolds
O=C(COc1ccc(Br)cc1)N1CCC(CO)CC1,test_scaffolds
O=C(c1ccc2[nH]nnc2c1)N1CCC(CO)CC1,test_scaffolds
O=C(c1cc(Cl)c2c(c1)OCO2)N1CCC(CO)CC1,test_scaffolds
O=C(COc1ccc(F)cc1)N1CCC(CO)CC1,test_scaffolds
CC(Oc1ccccc1)C(=O)N1CCC(CO)CC1,test_scaffolds
Cc1ccccc1OCC(=O)N1CCC(CO)CC1,test_scaffolds
O=C(c1cc(Cl)cn1C1CC1)N1CCC(CO)CC1,test_scaffolds
O=S(=O)(Cc1ccccc1)N1CCC(CO)CC1,test_scaffolds
O=S(=O)(Cc1ccc(F)cc1)N1CCC(CO)CC1,test_scaffolds
CCN(CCO)C(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
CCN(CCO)S(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
CN(C)C(=O)CCOc1ccc(N)c2cccnc12,test_scaffolds
CC(=O)c1ccc(-c2ccc3nccnc3c2)s1,test_scaffolds
CN(CCO)C(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
Cc1cnc2c(S(=O)(=O)N(C)CCO)cccc2c1,test_scaffolds
CCC1CCC(CNS(=O)(=O)c2cn[nH]c2)CC1,test_scaffolds
Cc1nc(CNc2cccc3c2CCCC3)oc1C,test_scaffolds
O=C(NCc1nc[nH]n1)c1sc2ccccc2c1Cl,test_scaffolds
O=C(CCSc1ccc(F)cc1)NCc1nc[nH]n1,test_scaffolds
Cc1ccc(SCCC(=O)NCc2nc[nH]n2)cc1C,test_scaffolds
Cc1c(C(=O)NCc2nc[nH]n2)sc2cccc(F)c12,test_scaffolds
O=C(CCSc1ccccc1Cl)NCc1nc[nH]n1,test_scaffolds
CN(CC1CC1)S(=O)(=O)c1cccc(C#N)c1,test_scaffolds
CN(CC1CC1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1,test_scaffolds
NC(=O)C(NCC1CCCO1)c1ccc(Br)cc1F,test_scaffolds
COc1cc2nc(C)c(C)c(Cl)c2cc1OC,test_scaffolds
COC(=O)C(NCC1CCCO1)c1cccc(F)c1,test_scaffolds
COC(=O)C(NCC1CCCO1)c1ccsc1,test_scaffolds
COC(=O)C(NCC1CCCO1)c1ccc(Cl)cc1,test_scaffolds
COC(=O)C(NCC1CCCO1)c1cccc(Cl)c1,test_scaffolds
COC(=O)C(NCC1CCCO1)c1ccc(Br)cc1,test_scaffolds
COC(=O)C(NCC1CCCO1)c1cccc(Br)c1,test_scaffolds
COC(=O)C(NCC1CCCO1)c1ccccc1Br,test_scaffolds
COC(=O)C(NCC1CCCO1)c1ccccc1F,test_scaffolds
CCOC(=O)C(NCC1CCCO1)c1ccsc1,test_scaffolds
COC(=O)C(C)(NCc1cccs1)c1ccccn1,test_scaffolds
COC(=O)C(NCc1cccs1)c1cnn(C)c1,test_scaffolds
CCOC(=O)C(NCc1cccs1)c1cnn(C)c1,test_scaffolds
CCOc1cc(C(C#N)NC2CCCCC2)ccc1O,test_scaffolds
COc1ccc(C(C#N)NC2CCCCC2)cc1O,test_scaffolds
N#CC(NC1CCCCC1)c1ccc(OCC(N)=O)cc1,test_scaffolds
CC(=O)Nc1ccc(C(C#N)NC2CCCCC2)cc1,test_scaffolds
COc1cc(C(C#N)NC2CCCCC2)ccc1O,test_scaffolds
COc1cc(OC)cc(C(C#N)NC2CCCCC2)c1,test_scaffolds
NC(=O)C(NC1CCCCC1)c1c(F)cccc1F,test_scaffolds
N#Cc1ccc(C(NC2CCCCC2)C(N)=O)cc1,test_scaffolds
NC(=O)C(NC1CCCCC1)c1ccccc1C(F)(F)F,test_scaffolds
CC(NC1CCCCC1)(C(N)=O)c1c(F)cccc1F,test_scaffolds
CCOC(=O)C(C)(NC1CCCCCC1)c1ccncc1,test_scaffolds
Cc1cc(CNCC(F)(F)F)c2ccccc2n1,test_scaffolds
Oc1ccc(-n2nnnc2SCC2CCCO2)cc1,test_scaffolds
CN(CC(=O)N1CCCC1)S(=O)(=O)c1ccccc1F,test_scaffolds
O=C(Nc1cccc(CO)c1)c1cc2c(F)cccc2s1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2cccc(CO)c2)c1,test_scaffolds
O=C(CCOc1ccccc1)Nc1cccc(CO)c1,test_scaffolds
O=C(CCOc1ccccc1F)Nc1cccc(CO)c1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1F,test_scaffolds
NC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1ccccc1F,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cccc(CO)c1,test_scaffolds
Cc1sc2[nH]c(CNCCc3ccco3)nc(=O)c2c1C,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1cccc(CO)c1,test_scaffolds
Cc1ccc(C(C)NC2=NS(=O)(=O)c3ccccc32)o1,test_scaffolds
O=S(=O)(NC1CCOc2ccccc21)c1ccccc1F,test_scaffolds
CCN(Cc1cccs1)C(=O)c1cc(Cl)ccn1,test_scaffolds
Cc1ccsc1CN(C)C(=O)c1cc(Cl)ccn1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1cccc(CO)c1,test_scaffolds
O=C(Nc1cccc(CO)c1)c1cc2ccccc2s1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1cccc(CO)c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cccc(CO)c1,test_scaffolds
O=C(Nc1cccc(CO)c1)C1Cc2ccccc2O1,test_scaffolds
CC1c2ccsc2CCN1C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
O=S(=O)(c1ccc(F)cc1)N(Cc1ccncc1)C1CC1,test_scaffolds
O=S(=O)(c1ccccc1F)N(Cc1ccncc1)C1CC1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cccc(CO)c1,test_scaffolds
O=C(Nc1cccc(CO)c1)c1cc2cc(F)ccc2s1,test_scaffolds
O=C(Nc1cccc(CO)c1)C1Cc2cc(Cl)ccc2O1,test_scaffolds
O=C(Nc1cccc(CO)c1)c1cnc2sccn2c1=O,test_scaffolds
CC(c1cccs1)N(C)C(=O)c1cc(Cl)ccn1,test_scaffolds
COCCN(Cc1cccs1)C(=O)c1cc(Cl)ccn1,test_scaffolds
Cc1csc(CNc2ccc(C(F)(F)F)cn2)n1,test_scaffolds
Cc1csc(CNc2ncc(C(F)(F)F)cc2Cl)n1,test_scaffolds
Cc1csc(CNc2nnnn2-c2ccccc2)n1,test_scaffolds
Cc1csc(CNc2ncc(Cl)cc2Cl)n1,test_scaffolds
Cc1csc(CNc2cc(C)nc3ncnn23)n1,test_scaffolds
Cc1csc(CNc2nc(C)cc(C)c2C#N)n1,test_scaffolds
CCCCn1c(N)c(NCc2nc(C)cs2)c(=O)[nH]c1=O,test_scaffolds
CCCn1c(N)c(NCc2nc(C)cs2)c(=O)[nH]c1=O,test_scaffolds
COCCn1c(N)c(NCc2nc(C)cs2)c(=O)[nH]c1=O,test_scaffolds
CCn1c(N)c(NCc2nc(C)cs2)c(=O)[nH]c1=O,test_scaffolds
Cc1csc(CNc2c(N)n(C)c(=O)[nH]c2=O)n1,test_scaffolds
CCCn1c(N)c(NCc2nc(C)cs2)c(=O)n(C)c1=O,test_scaffolds
CC(CCc1ccc(O)cc1)NC(=O)c1ccccc1F,test_scaffolds
CC(C1CC1)N(CC(F)(F)F)S(=O)(=O)c1ccccc1F,test_scaffolds
CN(Cc1nnc2n1CCC2)S(=O)(=O)c1ccccc1F,test_scaffolds
O=C(c1ccc(F)cc1)N1CCCC1c1ccccc1,test_scaffolds
O=C(c1ccccc1F)N1CCCC1c1ccccc1,test_scaffolds
Oc1ccc(-n2nnnc2SC2CCCC2O)cc1,test_scaffolds
O=C(Nc1cccc(CO)c1)c1cccc2ncccc12,test_scaffolds
Cc1csc(CNC(=O)CNC(=O)c2ccc(N)cc2)n1,test_scaffolds
CCc1ccc(C(C)NCC(=O)NCC2CC2)cc1,test_scaffolds
NC(=O)C1CCC(NC(=O)c2ccc(=O)[nH]c2)CC1,test_scaffolds
Cc1[nH]c(=O)sc1S(=O)(=O)NCCC1CCCO1,test_scaffolds
O=C(Nc1ccc(-n2cccn2)nc1)c1cc(Cl)ccn1,test_scaffolds
O=C(c1ccc(F)cc1)N(Cc1ccco1)C1CC1,test_scaffolds
O=C(c1ccccc1F)N(Cc1ccco1)C1CC1,test_scaffolds
O=C(c1cc(Cl)ccn1)N(Cc1ccco1)C1CC1,test_scaffolds
Cn1cnnc1CNC(=O)CCc1c[nH]c2ccccc12,test_scaffolds
Cn1cnnc1CNC(=O)Cc1c[nH]c2ccccc12,test_scaffolds
Cn1cnnc1CNC(=O)c1cc(Br)c[nH]1,test_scaffolds
Cc1n[nH]cc1CNC(=O)C(C)(C)c1ccccc1,test_scaffolds
Cc1ccccc1SCC(=O)NCc1cn[nH]c1,test_scaffolds
CCOc1ccc(CC(=O)NCc2cn[nH]c2)cc1,test_scaffolds
O=C(CSc1ccc(F)cc1)NCc1cn[nH]c1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)NCc1cn[nH]c1,test_scaffolds
O=C(Cc1ccc(Cl)cc1Cl)NCc1cn[nH]c1,test_scaffolds
O=C(Cc1c(Cl)cccc1Cl)NCc1cn[nH]c1,test_scaffolds
O=C(Cc1ccc(Br)cc1)NCc1cn[nH]c1,test_scaffolds
COc1ccc(CC(=O)NCc2cn[nH]c2)c(OC)c1,test_scaffolds
CCOc1ccc(SCC(=O)NCc2cn[nH]c2)cc1,test_scaffolds
CCCCc1ccc(CC(=O)NCc2cn[nH]c2)cc1,test_scaffolds
O=C(NCc1cn[nH]c1)c1ccc2c(c1)OCCCO2,test_scaffolds
CN(CC(=O)NCc1cn[nH]c1)S(=O)(=O)c1cccs1,test_scaffolds
O=C(CSc1ccc2c(c1)CCC2)NCc1cn[nH]c1,test_scaffolds
COc1ccc(C)cc1CC(=O)NCc1cn[nH]c1,test_scaffolds
COc1ccc(Cl)cc1CC(=O)NCc1cn[nH]c1,test_scaffolds
CC(Sc1ccc(Cl)cc1)C(=O)NCc1cn[nH]c1,test_scaffolds
COc1cc(CC(=O)NCc2cn[nH]c2)ccc1C,test_scaffolds
CCC1CCC(N(C)C(=O)c2ccc(=O)[nH]c2)CC1,test_scaffolds
CC(Nc1ncccn1)c1cccc(Br)c1,test_scaffolds
CC(NCC(O)c1cccs1)c1cccc(Cl)c1,test_scaffolds
COC(=O)COc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)Cc1ccccc1Cl,test_scaffolds
Cc1ccccc1CC(=O)N(C)Cc1ccc(O)cc1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)Cc1c(F)cccc1Cl,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2ccc(O)cc2)cc1,test_scaffolds
O=C(NCC(O)c1ccccc1)Nc1cccc(F)c1,test_scaffolds
COCc1cccc(CNC(=O)c2cc(Br)cn2C)c1,test_scaffolds
CN(Cc1cc(Br)cs1)C(=O)c1cc(Cl)ccn1,test_scaffolds
Oc1ccc(-n2nnnc2SC2CCCC2)cc1,test_scaffolds
Cc1cc(NC(=O)CSc2ccc(O)cc2)no1,test_scaffolds
N#Cc1ccc(OCCSc2ccc(O)cc2)cc1,test_scaffolds
CC(C)(C)c1nc(CSc2ccc(O)cc2)no1,test_scaffolds
O=C(Cn1cc(Br)cn1)N1CCCCCC1,test_scaffolds
O=C(Cn1cc(Br)cn1)N1CCOCC1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)c1cc(Br)cn1C,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)c1cc(Br)c[nH]1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)Cc1cccc(F)c1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)Cc1ccc(Cl)cc1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
Cc1nn(C)c(Oc2ccc(Cl)c(Cl)c2)c1N,test_scaffolds
Nc1cccc(NC(=O)CCOc2ccc(Cl)c(Cl)c2)c1,test_scaffolds
Cc1nn(C)c(Oc2ccc(Cl)c(Cl)c2)c1CO,test_scaffolds
O=C(Nc1cccc(CO)c1)c1sccc1-n1cnnn1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2cccc(CO)c2)c1C,test_scaffolds
O=C(CCCc1ccccc1)Nc1cccc(CO)c1,test_scaffolds
O=C(CCOc1cccc(F)c1)Nc1cccc(CO)c1,test_scaffolds
O=C(CCOc1ccccc1Cl)Nc1cccc(CO)c1,test_scaffolds
Cc1n[nH]c(=O)c(C(=O)Nc2cccc(CO)c2)c1C,test_scaffolds
CSc1nc(C)nc(C)c1C(=O)Nc1cccc(CO)c1,test_scaffolds
O=C(CCOc1ccc(F)cc1)Nc1cccc(CO)c1,test_scaffolds
O=C(CCOc1cccc(Cl)c1)Nc1cccc(CO)c1,test_scaffolds
O=C(Nc1cccc(CO)c1)c1cccc2c1OCCO2,test_scaffolds
O=S(=O)(CCc1ccccc1)Nc1cccc(CO)c1,test_scaffolds
CCc1c(C)nc(-c2ccc3c(c2)CCO3)[nH]c1=O,test_scaffolds
CCc1c(C)nc2c(F)c(F)c(F)cc2c1Cl,test_scaffolds
CCc1c(C)[nH]c2cc3c(cc2c1=O)OC(F)(F)O3,test_scaffolds
CCN(CC)C(=O)c1cc(NCc2cn[nH]c2)ccn1,test_scaffolds
CCC(C)C(C(=O)NCc1cn[nH]c1)c1ccccc1,test_scaffolds
O=C(CCS(=O)(=O)N1CCOCC1)NCc1cn[nH]c1,test_scaffolds
O=C(NCc1cn[nH]c1)C1(c2cccc(Cl)c2)CCC1,test_scaffolds
Cc1cccc(C2(C(=O)NCc3cn[nH]c3)CCC2)c1,test_scaffolds
O=C(CSc1ccccc1F)NCc1cn[nH]c1,test_scaffolds
O=C(NCc1cn[nH]c1)c1cc(=O)c2ccccc2[nH]1,test_scaffolds
O=C(Cn1nc2ccccn2c1=O)NCc1cn[nH]c1,test_scaffolds
COc1ccc(CC(=O)NCc2cn[nH]c2)cc1F,test_scaffolds
O=C(NCc1cn[nH]c1)C1(c2ccccc2)CCC1,test_scaffolds
O=C(NCc1cn[nH]c1)C1CCCN1C(=O)C1CC1,test_scaffolds
Cc1noc2ncc(C(=O)NCc3cn[nH]c3)cc12,test_scaffolds
O=c1ccc2cc(S(=O)(=O)NCc3cn[nH]c3)ccc2o1,test_scaffolds
Cc1ccc(S(=O)(=O)NCc2cn[nH]c2)s1,test_scaffolds
O=S(=O)(NCc1cn[nH]c1)c1ccc2c(c1)OCCCO2,test_scaffolds
O=S(=O)(NCc1cn[nH]c1)c1ccc2c(c1)CCO2,test_scaffolds
Cn1cnnc1CNC(c1cccs1)c1cccs1,test_scaffolds
CCNC(=O)c1cc(NCc2nncn2C)ccn1,test_scaffolds
CN(C)C(=O)c1cc(NCc2nncn2C)ccn1,test_scaffolds
CCN(CC)C(=O)c1cc(NCc2nncn2C)ccn1,test_scaffolds
CCn1cc(Br)cc1C(=O)NCc1nncn1C,test_scaffolds
CCCn1cc(Br)cc1C(=O)NCc1nncn1C,test_scaffolds
CC(C)n1cc(Br)cc1C(=O)NCc1nncn1C,test_scaffolds
Cn1cnnc1CNS(=O)(=O)c1ccc(=O)[nH]c1,test_scaffolds
COCc1cccc(CNC(=O)C(N)c2ccccc2)c1,test_scaffolds
CCC(C)C(C(=O)NCc1c[nH]nc1C)c1ccccc1,test_scaffolds
Cc1n[nH]cc1CNC(=O)Cc1ccc(Cl)cc1,test_scaffolds
Cc1n[nH]cc1CNC(=O)CCS(=O)(=O)N1CCOCC1,test_scaffolds
Cc1n[nH]cc1CNC(=O)c1ccc(S(=O)(=O)N(C)C)o1,test_scaffolds
Cc1cccc(C2(C(=O)NCc3c[nH]nc3C)CCC2)c1,test_scaffolds
Cc1n[nH]cc1CNC(=O)C(NC(N)=O)c1ccccc1,test_scaffolds
CCOc1ccc(CC(=O)NCc2c[nH]nc2C)cc1,test_scaffolds
Cc1n[nH]cc1CNC(=O)CSc1ccc(Cl)cc1,test_scaffolds
Cc1n[nH]cc1CNC(=O)CCc1nc2ccccc2[nH]1,test_scaffolds
Cc1n[nH]cc1CNC(=O)Cc1ccc(OC(F)F)cc1,test_scaffolds
Cc1n[nH]cc1CNC(=O)CSc1cc(Cl)ccc1Cl,test_scaffolds
Cc1n[nH]cc1CNC(=O)c1cc(=O)c2ccccc2[nH]1,test_scaffolds
Cc1nc(C)c(CCC(=O)NCc2c[nH]nc2C)c(=O)[nH]1,test_scaffolds
Cc1n[nH]cc1CNC(=O)c1c[nH]nc1-c1ccccc1,test_scaffolds
Cc1n[nH]cc1CNC(=O)c1cc2c(nc3sccn32)s1,test_scaffolds
COc1ccc(SCC(=O)NCc2c[nH]nc2C)cc1,test_scaffolds
COc1ccc(C)cc1CC(=O)NCc1c[nH]nc1C,test_scaffolds
COc1ccc(CC(=O)NCc2c[nH]nc2C)cc1F,test_scaffolds
Cc1n[nH]cc1CNC(=O)C1CCCN1C(=O)C1CC1,test_scaffolds
Cc1n[nH]cc1CNC(=O)Cc1cn2ccsc2n1,test_scaffolds
Cc1n[nH]cc1CNC(=O)c1cnc2onc(C)c2c1,test_scaffolds
Cc1n[nH]cc1CNC(=O)CSc1ccc(F)cc1F,test_scaffolds
Cc1ccc(C)c(SCC(=O)NCc2c[nH]nc2C)c1,test_scaffolds
COc1cc(CC(=O)NCc2c[nH]nc2C)ccc1C,test_scaffolds
CCNC(=O)c1cc(NCc2c[nH]nc2C)ccn1,test_scaffolds
Cc1n[nH]cc1CNc1ccnc(C(=O)N(C)C)c1,test_scaffolds
CCN(CC)C(=O)c1cc(NCc2c[nH]nc2C)ccn1,test_scaffolds
COc1cccc(CC(=O)NCc2c[nH]nc2C)c1,test_scaffolds
Cc1n[nH]cc1CNS(=O)(=O)c1cccs1,test_scaffolds
Cc1ccc(S(=O)(=O)NCc2c[nH]nc2C)s1,test_scaffolds
Cc1n[nH]cc1CNS(=O)(=O)c1ccc2c(c1)CCO2,test_scaffolds
CCOC(=O)CN(C(=O)C1Cc2ccccc2S1)C(C)C,test_scaffolds
CCOC(=O)CN(C(=O)c1cc2c(s1)CCC2)C(C)C,test_scaffolds
CCOC(=O)CN(CC)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
CCOC(=O)CN(CC)C(=O)c1cccc2ncccc12,test_scaffolds
CCOC(=O)CN(CC)C(=O)c1cc2c(s1)CCC2,test_scaffolds
CCOC(=O)CN(CC)C(=O)c1ccc2ccccc2n1,test_scaffolds
CCOC(=O)CN(CC)C(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
CCOC(=O)CN(CC)C(=O)C1Cc2ccccc2S1,test_scaffolds
CCOC(=O)CN(CC)C(=O)c1sccc1-n1cccc1,test_scaffolds
CCOC(=O)CN(CC)C(=O)c1cccc2cccnc12,test_scaffolds
CCCN(CC(=O)OCC)C(=O)c1cc2c(s1)CCC2,test_scaffolds
CCCN(CC(=O)OCC)C(=O)C1Cc2ccccc2S1,test_scaffolds
CCN(CCC(=O)OC)C(=O)c1ccc2ccccc2n1,test_scaffolds
CCN(CCC(=O)OC)C(=O)c1cc2c(s1)CCC2,test_scaffolds
CCN(CCC(=O)OC)C(=O)c1cccc2cccnc12,test_scaffolds
CCN(CCC(=O)OC)C(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
CCN(CCC(=O)OC)C(=O)C1Cc2ccccc2S1,test_scaffolds
CCN(CCC(=O)OC)C(=O)c1sccc1-n1cccc1,test_scaffolds
CCN(CCC(=O)OC)C(=O)c1cccc2ncccc12,test_scaffolds
CCN(CCC(=O)OC)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
CCc1ccc(C(=O)N2CCCCC2CC(=O)OC)o1,test_scaffolds
COC(=O)CC1CCCCN1C(=O)Cc1ccccn1,test_scaffolds
COC(=O)CC1CCCCN1C(=O)C1CCCCC1,test_scaffolds
COC(=O)CC1CCCCN1C(=O)CC1CCCC1,test_scaffolds
COC(=O)CC1CCCCN1C(=O)c1occc1C,test_scaffolds
COC(=O)CC1CCCCN1C(=O)COc1ccccc1,test_scaffolds
COC(=O)CC1CCCCN1C(=O)Cc1c(C)noc1C,test_scaffolds
COC(=O)CC1CCCCN1C(=O)c1ccn(C)c(=O)c1,test_scaffolds
COC(=O)CC1CCCCN1C(=O)c1ccc(C)o1,test_scaffolds
COC(=O)CC1CCCCN1C(=O)c1ccc(=O)n(C)n1,test_scaffolds
COC(=O)CC1CCCCN1C(=O)c1cccn1C1CC1,test_scaffolds
COC(=O)CC1CCCCN1C(=O)c1ccnn1C,test_scaffolds
COC(=O)CC1CCCCN1S(=O)(=O)N1CCOCC1,test_scaffolds
COC(=O)CC1CCCCN1S(=O)(=O)N1CCCCCC1,test_scaffolds
COC(=O)CC1CCCCN1S(=O)(=O)Cc1ccccc1,test_scaffolds
COC(=O)CC1CCCCN1S(=O)(=O)c1c(C)noc1C,test_scaffolds
COC(=O)Cn1cc(NC(=O)c2cc(C)sc2C)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)Cn2cncn2)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)C(C)n2cncn2)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)C2CC3CCC2C3)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)CC2CCCCC2)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)c2ccn(C)c(=O)c2)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)CCc2ccccc2)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)C2CC3C=CC2C3)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)C2CC=CCC2)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)CC2C=CCC2)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)c2ccsc2)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)Cc2ccncc2)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)c2ccc(=O)oc2)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)Nc2ccc(Cl)cc2)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)Nc2cccc(Cl)c2)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)Nc2ccccc2)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)Nc2ccccc2F)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)Nc2ccc(F)cc2)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)Nc2cccc(C)c2)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)Nc2ccc(C)cc2)cn1,test_scaffolds
COC(=O)Cn1cc(NC(=O)Nc2ccccc2Cl)cn1,test_scaffolds
COC(=O)Cn1cc(NS(=O)(=O)c2cccnc2)cn1,test_scaffolds
CN(CC(=O)N1CCNCC1)C(=O)CSc1ccccc1,test_scaffolds
CN(CC(=O)N1CCNCC1)C(=O)c1cc2c(s1)CCC2,test_scaffolds
Cc1ncsc1C(=O)N(C)CC(=O)N1CCNCC1,test_scaffolds
O=C(NCCc1ccc(O)cc1)c1cccn1C1CC1,test_scaffolds
O=C(NCCc1ccc(O)cc1)c1cc(Br)cn1C1CC1,test_scaffolds
O=C(NCCc1ccc(O)cc1)c1cc(Cl)cn1C1CC1,test_scaffolds
Cc1cnc(C(=O)NCCc2ccc(O)cc2)cn1,test_scaffolds
O=C(NCCc1ccc(O)cc1)c1cc2ccccc2o1,test_scaffolds
N#Cc1cccc(NC(=O)NCCc2ccc(O)cc2)c1,test_scaffolds
O=C(NCCc1ccc(O)cc1)Nc1ccc(Cl)cc1,test_scaffolds
O=C(NCCc1ccc(O)cc1)Nc1cccc(Cl)c1,test_scaffolds
O=C(NCCc1ccc(O)cc1)Nc1ccccc1,test_scaffolds
O=C(NCCc1ccc(O)cc1)Nc1ccccc1F,test_scaffolds
O=C(NCCc1ccc(O)cc1)Nc1ccc(F)cc1,test_scaffolds
COc1ccccc1NC(=O)NCCc1ccc(O)cc1,test_scaffolds
COc1ccc(NC(=O)NCCc2ccc(O)cc2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)NCCc2ccc(O)cc2)cc1,test_scaffolds
O=C(NCCc1ccc(O)cc1)Nc1ccc(F)cc1F,test_scaffolds
Cc1ccc(NC(=O)NCCc2ccc(O)cc2)cc1,test_scaffolds
O=C(NCCc1ccc(O)cc1)Nc1ccccc1Cl,test_scaffolds
O=C(Cc1c(F)cccc1Cl)NCc1cccc(O)c1,test_scaffolds
O=C(Cc1ccc(O)cc1)NCc1cccc(O)c1,test_scaffolds
Cc1ccc(CC(=O)NCc2cccc(O)c2)cc1,test_scaffolds
CCCn1cccc1C(=O)NCc1cccc(O)c1,test_scaffolds
CCn1cc(Cl)cc1C(=O)NCc1cccc(O)c1,test_scaffolds
CCCn1cc(Br)cc1C(=O)NCc1cccc(O)c1,test_scaffolds
CCn1cc(Br)cc1C(=O)NCc1cccc(O)c1,test_scaffolds
CC(C)n1cc(Br)cc1C(=O)NCc1cccc(O)c1,test_scaffolds
CC(C)n1cccc1C(=O)NCc1cccc(O)c1,test_scaffolds
CC(C)n1cc(Cl)cc1C(=O)NCc1cccc(O)c1,test_scaffolds
CCCn1cc(Cl)cc1C(=O)NCc1cccc(O)c1,test_scaffolds
O=C(Cc1ccc(Br)cc1)NCc1cccc(O)c1,test_scaffolds
O=C(Cc1ccccc1F)NCc1cccc(O)c1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCc1cccc(O)c1,test_scaffolds
Cn1cc(Br)cc1C(=O)NCc1cccc(O)c1,test_scaffolds
O=C(NCc1cccc(O)c1)c1cc(Br)c[nH]1,test_scaffolds
O=C(NCc1cccc(O)c1)c1cc(Cl)c[nH]1,test_scaffolds
Cn1cc(Cl)cc1C(=O)NCc1cccc(O)c1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)NCc1cccc(O)c1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NCc1cccc(O)c1,test_scaffolds
COc1ccc(CC(=O)NCc2cccc(O)c2)cc1,test_scaffolds
COc1cccc(CC(=O)NCc2cccc(O)c2)c1,test_scaffolds
CC(C)(C(=O)NCc1cccc(O)c1)c1ccccc1,test_scaffolds
O=C(NCc1cccc(O)c1)c1cc2c(s1)CCC2,test_scaffolds
O=C(Cc1cccc(F)c1)NCc1cccc(O)c1,test_scaffolds
O=C(Cc1ccccc1Cl)NCc1cccc(O)c1,test_scaffolds
Cc1ccccc1CC(=O)NCc1cccc(O)c1,test_scaffolds
CCC(C(=O)NCc1cccc(O)c1)c1ccccc1,test_scaffolds
O=S(=O)(NCc1cccc(O)c1)N1CCOCC1,test_scaffolds
CC(c1cc(F)ccc1F)N1CCc2c(N)cccc2C1,test_scaffolds
Nc1cccc2c1CCN(Cc1ccc(F)c(Br)c1)C2,test_scaffolds
CC(c1ccc(C#N)cc1)N1CCc2c(N)cccc2C1,test_scaffolds
CC(c1ccccc1F)N1CCc2c(N)cccc2C1,test_scaffolds
Nc1cccc2c1CCN(Cc1c(F)cccc1Cl)C2,test_scaffolds
Nc1cccc2c1CCN(Cc1ccccc1F)C2,test_scaffolds
CC(c1cccc(F)c1)N1CCc2c(N)cccc2C1,test_scaffolds
Nc1cccc2c1CCN(Cc1cc(Br)ccc1F)C2,test_scaffolds
Nc1cccc2c1CCN(Cc1ccccc1Cl)C2,test_scaffolds
Nc1cccc2c1CCN(Cc1ccc(Br)cc1)C2,test_scaffolds
Nc1cccc2c1CCN(Cc1ccc(Cl)cc1)C2,test_scaffolds
Nc1cccc2c1CCN(Cc1cccc(Br)c1)C2,test_scaffolds
Nc1cccc2c1CCN(Cc1ccc(F)cc1F)C2,test_scaffolds
Nc1cccc2c1CCN(Cc1c(F)cccc1F)C2,test_scaffolds
Nc1cccc2c1CCN(Cc1ccc(F)c(F)c1)C2,test_scaffolds
N#Cc1cccc(CN2CCc3c(N)cccc3C2)c1,test_scaffolds
CC(c1c(F)cccc1F)N1CCc2c(N)cccc2C1,test_scaffolds
N#Cc1ccc(CN2CCc3c(N)cccc3C2)cc1,test_scaffolds
CC(c1ccc(F)c(F)c1)N1CCc2c(N)cccc2C1,test_scaffolds
CC(c1ccc(F)cc1F)N1CCc2c(N)cccc2C1,test_scaffolds
Nc1cccc2c1CCN(Cc1ccccc1Br)C2,test_scaffolds
Nc1cccc2c1CCN(Cc1cccc(Cl)c1)C2,test_scaffolds
Nc1cccc2c1CCN(Cc1ccc(Br)cc1F)C2,test_scaffolds
Nc1cccc2c1CCN(Cc1cc(F)ccc1F)C2,test_scaffolds
Nc1cccc2c1CCN(S(=O)(=O)c1cccnc1)C2,test_scaffolds
N#Cc1ccccc1CN1CCc2c(N)cccc2C1,test_scaffolds
Nc1cccc2c1CCN(Cc1ccc(F)cc1Cl)C2,test_scaffolds
N#Cc1ccc(CN2CCc3c(N)cccc3C2)c(F)c1,test_scaffolds
COc1ccc(Cl)cc1CN1CCc2c(N)cccc2C1,test_scaffolds
COc1ccc(F)cc1CN1CCc2c(N)cccc2C1,test_scaffolds
CC(C)Cc1nc(CN2CCc3c(N)cccc3C2)no1,test_scaffolds
NC(=O)c1ccc(CN2CCc3c(N)cccc3C2)cc1,test_scaffolds
NC(=O)c1cccc(CN2CCc3c(N)cccc3C2)c1,test_scaffolds
NC(=O)c1ccccc1CN1CCc2c(N)cccc2C1,test_scaffolds
CC(C)(C)c1nc(CN2CCc3c(N)cccc3C2)no1,test_scaffolds
N#Cc1ccc(F)c(CN2CCc3c(N)cccc3C2)c1,test_scaffolds
Nc1cccc2c1CCN(Cc1ccc(F)cc1Br)C2,test_scaffolds
Nc1cccc2c1CCN(Cc1cc(F)ccc1Br)C2,test_scaffolds
Nc1cccc2c1CCN(Cc1cccc(F)c1F)C2,test_scaffolds
Cc1cc(N2CCc3c(N)cccc3C2)n2ncnc2n1,test_scaffolds
Cc1cc(C)nc(N2CCc3c(N)cccc3C2)n1,test_scaffolds
COc1ccnc(N2CCc3c(N)cccc3C2)n1,test_scaffolds
COc1ccc(N)cc1CNC(=O)Cc1ccc(Br)cc1,test_scaffolds
COc1ccc(N)cc1CNC(=O)Cc1ccc(F)cc1,test_scaffolds
COc1ccc(N)cc1CNC(=O)Cc1ccccc1F,test_scaffolds
COc1ccc(N)cc1CNC(=O)Cc1ccccc1,test_scaffolds
COc1ccc(N)cc1CNC(=O)c1cc2c(s1)CCC2,test_scaffolds
COc1ccc(N)cc1CNC(=O)Cc1cccc(F)c1,test_scaffolds
COc1ccc(N)cc1CNC(=O)Cc1ccccc1Cl,test_scaffolds
COc1ccc(N)cc1CNC(=O)Cc1ccccc1C,test_scaffolds
COc1ccc(N)cc1CNC(=O)Cc1ccc(Cl)cc1,test_scaffolds
COc1ccc(N)cc1CNC(=O)Cc1ccc(C)cc1,test_scaffolds
COc1ccc(N)cc1CNS(=O)(=O)N1CCOCC1,test_scaffolds
COc1ccc(N)cc1CNc1nc(C)cc(C)n1,test_scaffolds
COc1ccnc(NCc2cc(N)ccc2OC)n1,test_scaffolds
COc1ccc(N)cc1CNc1ccc2ccccc2n1,test_scaffolds
CCOc1ccc(NC(=O)c2c(C)noc2C)cc1CO,test_scaffolds
CCOc1ccc(NC(=O)c2snnc2C)cc1CO,test_scaffolds
CCOc1ccc(NC(=O)CCn2cncn2)cc1CO,test_scaffolds
CCOc1ccc(NC(=O)C2CCCCC2)cc1CO,test_scaffolds
CCOc1ccc(NC(=O)c2cnoc2C)cc1CO,test_scaffolds
CCOc1ccc(NC(=O)C2COCCO2)cc1CO,test_scaffolds
CCOc1ccc(NC(=O)c2cnns2)cc1CO,test_scaffolds
CCOc1ccc(NC(=O)NC2CCCCC2)cc1CO,test_scaffolds
Cc1cc(Nc2cc(N)ccc2Cl)n2ncnc2n1,test_scaffolds
CNC(=O)c1cc(Nc2cc(N)ccc2Cl)ccn1,test_scaffolds
CCNC(=O)c1cc(Nc2cc(N)ccc2Cl)ccn1,test_scaffolds
CN(C)C(=O)c1cc(Nc2cc(N)ccc2Cl)ccn1,test_scaffolds
NC(=O)c1cc(Nc2cc(N)ccc2Cl)ccn1,test_scaffolds
COC(=O)c1cc(CNCc2nc(C)no2)oc1C,test_scaffolds
Cc1noc(CNCc2c[nH]nc2-c2cccnc2)n1,test_scaffolds
COC(=O)c1ccc(CNCc2nc(C)no2)o1,test_scaffolds
Cc1noc(CNC(C)c2oc3ccccc3c2C)n1,test_scaffolds
COc1cccc2cc(CNCc3nc(C)no3)oc12,test_scaffolds
COc1cccc2cc(C(C)NCc3nc(C)no3)oc12,test_scaffolds
Cc1noc(CNC2CCS(=O)(=O)c3ccc(F)cc32)n1,test_scaffolds
Cc1noc(CNC(C)c2cc3ccccc3o2)n1,test_scaffolds
CCc1c(C(C)NCc2nc(C)no2)oc2ccccc12,test_scaffolds
Cc1noc(CNC(C)c2cc3cc(Br)ccc3o2)n1,test_scaffolds
Cc1noc(CNC(=O)C2CNc3ccccc3O2)n1,test_scaffolds
CCNC(=O)c1cc(NCc2nc(C)no2)ccn1,test_scaffolds
Cc1noc(CNc2ccnc(C(=O)N(C)C)c2)n1,test_scaffolds
CCN(CC)C(=O)c1cc(NCc2nc(C)no2)ccn1,test_scaffolds
CCOC(=O)c1ccc(NCc2nc(C)no2)nc1,test_scaffolds
Cc1noc(CNc2ncc(C(F)(F)F)cc2Cl)n1,test_scaffolds
Cc1noc(CNc2ccc(Br)cn2)n1,test_scaffolds
Cc1noc(CNc2ccc(C(F)(F)F)cn2)n1,test_scaffolds
Cc1noc(CNc2ncc(Cl)cc2Cl)n1,test_scaffolds
Cc1noc(CNc2ncccc2C(F)(F)F)n1,test_scaffolds
CCOC(=O)c1cccnc1NCc1nc(C)no1,test_scaffolds
Cc1noc(CNC(=O)c2cc(Br)cn2C2CC2)n1,test_scaffolds
Cc1noc(CNS(=O)(=O)c2sc(=O)[nH]c2C)n1,test_scaffolds
Cc1noc(CNC(=O)c2cc3ccccc3[nH]2)n1,test_scaffolds
CCN(CCCNc1nc2ccccc2o1)S(C)(=O)=O,test_scaffolds
CCN(CCCNc1ccc2ccccc2n1)S(C)(=O)=O,test_scaffolds
Cc1nccc(CNC(C)c2nc3ccccc3s2)n1,test_scaffolds
Cc1nccc(CNC(C)c2ccc3[nH]c(=O)[nH]c3c2)n1,test_scaffolds
Cc1nccc(CNC(C)c2ccc3c(c2)CCC3)n1,test_scaffolds
Nc1ncn(CC(=O)NCCc2cccs2)n1,test_scaffolds
Nc1ncn(CC(=O)NC23CC4CC(CC(C4)C2)C3)n1,test_scaffolds
CN(CCCNC(=O)Cn1cnc(N)n1)c1ccccc1,test_scaffolds
Nc1ncn(CC(=O)Nc2ccc3c(c2)CCC3)n1,test_scaffolds
N#CCCN(Cc1cccnc1)C(=O)Cn1cnc(N)n1,test_scaffolds
CCC1COC(C)CN1C(=O)Cn1cnc(N)n1,test_scaffolds
NC(C(=O)NCc1cc(F)ccc1Br)c1ccccc1,test_scaffolds
Cc1cc2ncn(-c3c(F)cc(N)cc3F)c2cc1C,test_scaffolds
Nc1cc(F)c(OCCOc2ccccc2)c(F)c1,test_scaffolds
Nc1cc(F)c(Sc2ccc(C(F)(F)F)cn2)c(F)c1,test_scaffolds
CCCNS(=O)(=O)c1ccccc1NCC1CCCOC1,test_scaffolds
CCCNS(=O)(=O)c1ccc(NCC2CCCOC2)cc1,test_scaffolds
CCCS(=O)(=O)c1ccccc1NCC1CCCOC1,test_scaffolds
CCNS(=O)(=O)c1ccccc1NCC1CCCOC1,test_scaffolds
CC(C)NS(=O)(=O)c1ccc(NCC2CCCOC2)cc1,test_scaffolds
CS(=O)(=O)c1ccccc1NCC1CCCOC1,test_scaffolds
NS(=O)(=O)c1ccc(NCC2CCCOC2)cc1,test_scaffolds
CCCS(=O)(=O)c1ccc(NCC2CCCOC2)cc1,test_scaffolds
CNS(=O)(=O)c1ccc(NCC2CCCOC2)cc1,test_scaffolds
O=S(=O)(NC1CC1)c1ccc(NCC2CCCOC2)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(NCC2CCCOC2)cc1,test_scaffolds
O=S(=O)(c1ccccc1NCC1CCCOC1)C(F)F,test_scaffolds
CCS(=O)(=O)c1ccccc1NCC1CCCOC1,test_scaffolds
NS(=O)(=O)c1ccccc1NCC1CCCOC1,test_scaffolds
CN(C)S(=O)(=O)c1ccccc1NCC1CCCOC1,test_scaffolds
CC(C)NS(=O)(=O)c1ccccc1NCC1CCCOC1,test_scaffolds
CNS(=O)(=O)c1ccccc1NCC1CCCOC1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(NCC2CCCOC2)cc1,test_scaffolds
CCNS(=O)(=O)c1ccc(NCC2CCCOC2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(NCC2CCCOC2)cc1,test_scaffolds
Fc1c(F)c(F)c(NCC2CCCOC2)c(F)c1F,test_scaffolds
Cc1sc2ncnc(NCC3CCCOC3)c2c1C,test_scaffolds
O=S(=O)(c1ccc(NCC2CCCOC2)cc1)C(F)F,test_scaffolds
CCn1c(CNc2c(C)nn(C)c2C)nc2ccccc21,test_scaffolds
CCn1c(CNc2cnn(C)c2)nc2ccccc21,test_scaffolds
CCCn1c(CNc2cnn(C)c2)nc2ccccc21,test_scaffolds
CCCn1c(CNc2cn[nH]c2)nc2ccccc21,test_scaffolds
CCn1cc(NCc2nc3ccccc3n2CC)cn1,test_scaffolds
CCCn1c(CNc2cnn(CC)c2)nc2ccccc21,test_scaffolds
CCn1c(CNc2c(C)n[nH]c2C)nc2ccccc21,test_scaffolds
CCCn1c(CNc2c(C)n[nH]c2C)nc2ccccc21,test_scaffolds
CCn1c(CNc2ccn(C)n2)nc2ccccc21,test_scaffolds
CCCn1c(CNc2ccn(C)n2)nc2ccccc21,test_scaffolds
Nc1ccc2c(c1)N(C(=O)c1cc3c(s1)CCC3)CCS2,test_scaffolds
Nc1ccc2c(c1)N(C(=O)C1CCCCC1)CCS2,test_scaffolds
Nc1ccc2c(c1)N(C(=O)C1CCCO1)CCS2,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)N1CCSc2ccc(N)cc21,test_scaffolds
Nc1ccc2c(c1)N(S(=O)(=O)c1cn[nH]c1)CCS2,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)N1CCSc2ccc(N)cc21,test_scaffolds
Nc1ccc2c(c1)N(C1CCCCNC1=O)CCS2,test_scaffolds
Nc1ccc2c(c1)N(CCN1CCOCC1)CCS2,test_scaffolds
COc1ccc(Cl)cc1CNc1ccc2nc(C)[nH]c2c1,test_scaffolds
COc1ccc(C(C#N)NCC2CCCO2)cc1Br,test_scaffolds
Nc1ccc(-n2cc(Cl)cn2)nc1OCC1CC1,test_scaffolds
Nc1cc2c(cc1-n1cc(Cl)cn1)CCC(=O)N2,test_scaffolds
Nc1ccc(-n2cc(Br)cn2)nc1OCC1CC1,test_scaffolds
Nc1cc2c(cc1-n1cc(Br)cn1)CCC(=O)N2,test_scaffolds
Nc1cc2c(cc1-n1cc(Br)cn1)NC(=O)C2,test_scaffolds
CC(NC(=O)COc1cccc(N)c1)c1cccs1,test_scaffolds
Nc1cccc(OCC(=O)NCc2cccs2)c1,test_scaffolds
CC1CC(C)CN(C(=O)COc2cccc(N)c2)C1,test_scaffolds
Nc1cccc(OCc2cc(=O)n3ccsc3n2)c1,test_scaffolds
Nc1cccc(OCc2nnc(-c3ccco3)o2)c1,test_scaffolds
Nc1cccc(OCc2cc(-c3ccco3)on2)c1,test_scaffolds
CCC1CCCCN1C(=O)COc1cccc(N)c1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1cccc(N)c1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1cccc(N)c1,test_scaffolds
Nc1cccc(OCCC(=O)Nc2ccccc2Cl)c1,test_scaffolds
Nc1cccc(OCCC(=O)Nc2cccc(Cl)c2)c1,test_scaffolds
Nc1cccc(OCCC(=O)Nc2ccccc2)c1,test_scaffolds
Nc1cccc(OCCC(=O)Nc2cccc(F)c2)c1,test_scaffolds
Nc1cccc(OCCC(=O)Nc2ccccc2F)c1,test_scaffolds
COc1ccccc1NC(=O)CCOc1cccc(N)c1,test_scaffolds
Nc1cccc(OCCCC(=O)N2CCOCC2)c1,test_scaffolds
Nc1ccccc1OCc1cc(=O)n2ccsc2n1,test_scaffolds
Nc1ccccc1OCc1nnc(-c2ccco2)o1,test_scaffolds
Nc1ccccc1OCc1cc(-c2ccco2)on1,test_scaffolds
c1ccc(CCOc2cccc3c2NCCC3)nc1,test_scaffolds
COc1ccccc1CN(C)C(=O)C(N)c1ccccc1,test_scaffolds
c1csc(C(NCC2COCCO2)c2cccs2)c1,test_scaffolds
FC(F)(F)c1cccnc1NCC1COCCO1,test_scaffolds
CCOC(=O)c1cccnc1NCC1COCCO1,test_scaffolds
O=S1(=O)N=C(NCC2COCCO2)c2ccccc21,test_scaffolds
CCOc1nc(NCC2COCCO2)ccc1N,test_scaffolds
CC(C)Oc1nc(NCC2COCCO2)ccc1N,test_scaffolds
CCCOc1nc(NCC2COCCO2)ccc1N,test_scaffolds
Nc1ccc2nc(NCC3COCCO3)ccc2c1,test_scaffolds
Brc1cnn(Cc2ccc3ccccc3n2)c1,test_scaffolds
CCc1noc(Cn2cc(Br)cn2)n1,test_scaffolds
O=c1[nH]c(Cn2cc(Br)cn2)nc2ccsc12,test_scaffolds
O=C(NCCc1ccc(O)cc1)Nc1cccc(F)c1,test_scaffolds
COc1cccc(CNC(=O)c2cc(N)cn2C)c1,test_scaffolds
COC(=O)c1cc(CSc2ccc(O)cc2)oc1C,test_scaffolds
COC(=O)c1ccc(CSc2ccc(O)cc2)o1,test_scaffolds
CCOC(=O)c1ccoc1CSc1ccc(O)cc1,test_scaffolds
Oc1ccc(SCc2nnc(-c3cccs3)o2)cc1,test_scaffolds
Oc1ccc(SCc2csc(-c3ccccn3)n2)cc1,test_scaffolds
Oc1ccc(SCC2COc3ccccc3O2)cc1,test_scaffolds
O=C(CSc1ccc(O)cc1)N1CCCC2CCCCC21,test_scaffolds
NS(=O)(=O)c1ccc(OCCSc2ccc(O)cc2)cc1,test_scaffolds
O=C(CCSc1ccc(O)cc1)NC1CCCCC1,test_scaffolds
COC(=O)c1ccoc1CSc1ccc(O)cc1,test_scaffolds
CC(C)Cc1nc(CSc2ccc(O)cc2)no1,test_scaffolds
CC(C)CN1CCOC(CSc2ccc(O)cc2)C1,test_scaffolds
Cc1sc2nc(CSc3ccc(O)cc3)nc(N)c2c1C,test_scaffolds
COC(=O)c1occc1CSc1ccc(O)cc1,test_scaffolds
COC(=O)c1oc(CSc2ccc(O)cc2)cc1C,test_scaffolds
Cc1cc(C)c(C#N)c(Sc2ccc(O)cc2)n1,test_scaffolds
CCOC(=O)c1ccc(Sc2ccc(O)cc2)nc1,test_scaffolds
Oc1ccc(Sc2ncnc3ccsc23)cc1,test_scaffolds
CCOC(=O)c1cccnc1Sc1ccc(O)cc1,test_scaffolds
Nc1cccc(OCCNc2ncccc2Cl)c1,test_scaffolds
N#Cc1ccnc(NCCOc2cccc(N)c2)c1,test_scaffolds
Nc1ccccc1OCCNc1ncc(Cl)cc1Cl,test_scaffolds
N#Cc1cccnc1NCCOc1ccccc1N,test_scaffolds
Nc1ccccc1OCCNc1ccc(Cl)cn1,test_scaffolds
Nc1ccccc1OCCNc1ncccc1Cl,test_scaffolds
N#Cc1ccc(NCCOc2ccccc2N)nc1,test_scaffolds
N#Cc1ccnc(NCCOc2ccccc2N)c1,test_scaffolds
N#CC(c1cc(F)ccc1F)N1CCCCCC1,test_scaffolds
N#CC(c1c(F)cccc1F)N1CCCCCC1,test_scaffolds
N#CC(c1ccc(F)c(F)c1)N1CCCCCC1,test_scaffolds
N#CC(c1ccc(F)cc1F)N1CCCCCC1,test_scaffolds
CC(c1ccc(O)cc1)N(C)C(=O)c1cccn1C,test_scaffolds
CC(c1ccc(O)cc1)N(C)C(=O)c1cc(Br)c[nH]1,test_scaffolds
CC(c1ccc(O)cc1)N(C)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
Cc1csc(CNC(=O)C(N)c2ccccc2)n1,test_scaffolds
CCOC(=O)c1cccnc1NCc1nc(C)cs1,test_scaffolds
Cc1csc(CNS(=O)(=O)c2c(C)n[nH]c2C)n1,test_scaffolds
Cc1csc(CNS(=O)(=O)c2cn[nH]c2C)n1,test_scaffolds
Cc1csc(CNS(=O)(=O)c2cn[nH]c2)n1,test_scaffolds
NC(=O)C1CCC(Nc2ncnc3[nH]cnc23)CC1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)Cc1ccccn1,test_scaffolds
CCn1cccc1C(=O)N(C)Cc1ccc(O)cc1,test_scaffolds
CN(Cc1ccc(O)cc1)S(=O)(=O)N1CCOCC1,test_scaffolds
Cc1ncc(N)cc1C(=O)NCCc1cccs1,test_scaffolds
Cc1cc(C)nc(NC(=O)c2cc(N)cnc2C)n1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2cc(N)cnc2C)o1,test_scaffolds
Cc1ncc(N)cc1C(=O)NCCC1CCCCC1,test_scaffolds
CN(C)C(=O)c1cc(NCCC2CCCO2)ccn1,test_scaffolds
CCNC(=O)c1cc(NCCC2CCCO2)ccn1,test_scaffolds
Cc1ccc(C(C)Nc2ccccc2S(N)(=O)=O)o1,test_scaffolds
CC(C)N(CCCO)C(=O)c1cc2c(s1)CCC2,test_scaffolds
CC(C)N(CCCO)C(=O)C1Cc2ccccc2S1,test_scaffolds
Cc1ccccc1C1CCCN1C(=O)c1ccc(F)cc1,test_scaffolds
Cc1ccccc1C1CCCN1C(=O)c1ccccc1F,test_scaffolds
Cc1nccc(CNC(=O)c2cc(Cl)ccn2)n1,test_scaffolds
c1csc(C2C3COc4ccccc4C3=Nc3ncnn32)c1,test_scaffolds
COc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,test_scaffolds
COCCNC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(Cl)c1,test_scaffolds
CCOCCCNC(=O)c1ccc2c(c1)ncn2-c1cccc(C)c1,test_scaffolds
COCc1cc(C)nc2sc(C(=O)OC(C)C)c(N)c12,test_scaffolds
CCCCc1nc2sc3c(=O)n(N)cnc3c2c2c1CCC2,test_scaffolds
COc1cc2ncc(C#N)c(N(C)C)c2cc1OC,test_scaffolds
OC1N=C(c2ccccc2)c2cc(Cl)ccc2-n2cnnc21,test_scaffolds
CCOc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N,test_scaffolds
c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1,test_scaffolds
COc1cc(NC(C)=O)c2nccc(Cl)c2c1,test_scaffolds
CSc1nc2nc(N)c(C#N)c(-c3ccccc3)c2s1,test_scaffolds
CC(C(=O)NC1CC1)N1CCN(C(=O)c2ccccc2)CC1,test_scaffolds
Cn1cc(CC(=O)Nc2ccncc2)c2ccccc21,test_scaffolds
CCN(CC)C(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
COC(=O)c1ccc2cc(Cl)cc(Cl)c2n1,test_scaffolds
COC(=O)n1c(C)c(Br)c2c(Cl)ccnc21,test_scaffolds
Nc1nc(-c2cccs2)cc(-c2cccs2)n1,test_scaffolds
O=c1c(=Cc2cccs2)sc2nc(-c3ccco3)nn12,test_scaffolds
Cc1ccsc1C=c1sc2nc(-c3ccco3)nn2c1=O,test_scaffolds
Cc1nnc(CN(C)Cc2ccc(-c3ccc(Cl)cc3)o2)o1,test_scaffolds
O=C(OC1C=Cc2ccccc2C1O)c1ccccc1,test_scaffolds
O=C(Cc1ccc(Cl)c(Cl)c1)NCCCN1CCOCC1,test_scaffolds
O=C(Cc1c(Cl)cccc1Cl)NCCCN1CCOCC1,test_scaffolds
O=C(CN1CCOCC1)NC1CCCc2ccccc21,test_scaffolds
Cc1ccc(NC(=O)CN2CCOCC2)c(F)c1,test_scaffolds
CC(=O)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1,test_scaffolds
CCOc1ccc(NC(=O)CN2CCN(C(C)=O)CC2)cc1OCC,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)CC1,test_scaffolds
CCOc1ccccc1NC(=O)CN1CCN(C(C)=O)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C(C)C)CC1,test_scaffolds
CSc1cccc(NC(=O)CN2CCN(C(C)=O)CC2)c1,test_scaffolds
CCc1cccc(NC(=O)CN2CCN(C(C)=O)CC2)c1,test_scaffolds
COC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1,test_scaffolds
CCOC(=O)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2c(CC)cccc2CC)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccc(NC(C)=O)cc2)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2cccc(CC)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2cc(F)ccc2F)CC1,test_scaffolds
CCOC(=O)c1cnn2c(-c3cccnc3)ccnc12,test_scaffolds
COCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
CCC(=O)N1CCN(CC(=O)Nc2ccccc2CC)CC1,test_scaffolds
CCc1ccccc1NC(=O)CN1CCN(C(=O)COC)CC1,test_scaffolds
CC(=O)NC1CCc2c(C)c(F)cc(N)c2C1=O,test_scaffolds
c1cc2c(c(Sc3ccc4[nH]cnc4c3)c1)CCNC2,test_scaffolds
COC(=O)c1c(CN2CC(C)OC(C)C2)nc2ccccc2c1C,test_scaffolds
O=c1oc2cc(O)ccc2cc1-c1ccc(O)cc1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
CCOc1nc(N)c(C#N)c(-c2ccc(N(C)C)cc2)c1C#N,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2c(C)cc(C)cc2C)CC1,test_scaffolds
CCN1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,test_scaffolds
O=S(=O)(c1cccc(F)c1)N1CCN(CCc2ccccc2)CC1,test_scaffolds
CCOC(=O)c1nc(-c2cccc(Cl)c2)cs1,test_scaffolds
O=C(Nc1ccccc1F)c1c[nH]c2cccnc12,test_scaffolds
O=C(COc1ccc2ccccc2c1)Nc1nnc(-c2ccco2)o1,test_scaffolds
C=CCn1nc(-c2ccc3c(c2)OCO3)ccc1=O,test_scaffolds
C#CCn1nc(-c2ccc3c(c2)OCO3)ccc1=O,test_scaffolds
COCCn1nc(-c2ccc3c(c2)OCO3)ccc1=O,test_scaffolds
CNC(=O)Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O,test_scaffolds
CCCSc1nc(=O)n(CCCO)c2c1CCC2,test_scaffolds
CCC(C)Sc1nc(=O)n(CCCO)c2c1CCC2,test_scaffolds
CC(C)CCSc1nc(=O)n(CCCO)c2c1CCC2,test_scaffolds
CC(C)CSc1nc(=O)n(CCCO)c2c1CCC2,test_scaffolds
CC(C)NC(=O)CSc1nc(=O)n(CCCO)c2c1CCC2,test_scaffolds
O=c1nc(SCC=Cc2ccccc2)c2c(n1CCCO)CCC2,test_scaffolds
C#CCSc1nc(=O)n(CCCO)c2c1CCC2,test_scaffolds
COCCSc1nc(=O)n(CCCO)c2c1CCC2,test_scaffolds
CNC(=O)CSc1nc(=O)n(CCCO)c2c1CCC2,test_scaffolds
CC(C)(C)NC(=O)CSc1nc(=O)n(CCCO)c2c1CCC2,test_scaffolds
O=C(C1CCN(c2cc(F)ccc2F)C1=O)N1CCOCC1,test_scaffolds
O=C(Cn1cnnn1)NCCn1ncc2c(N3CCCC3)ncnc21,test_scaffolds
CCCNc1ncnc2c1cnn2CCNC(=O)C1CCCC1,test_scaffolds
O=C(NCCn1ncc2c(NCc3cccs3)ncnc21)C1CC1,test_scaffolds
CCc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,test_scaffolds
Cn1cc(C(=O)N2CCCC2)cc(NC(=O)c2ccccc2)c1=O,test_scaffolds
Cc1ccc(C(=O)Nc2cc(C(=O)N3CCCC3)cn(C)c2=O)cc1,test_scaffolds
Cn1cc(C(=O)N2CCCC2)cc(NC(=O)c2ccccc2F)c1=O,test_scaffolds
O=C(NCCn1ncccc1=O)c1csc(-c2ccccc2)n1,test_scaffolds
CC(C)(C)c1csc(CN2CCN(C(=O)c3ccco3)CC2)n1,test_scaffolds
Cc1ccc(-n2ncc3c(C)nnc(SCc4cccnc4)c32)cc1,test_scaffolds
C=CCNC(=O)Cn1c(-c2ccccn2)nc2ccccc21,test_scaffolds
Cc1ccc(NCCNC(=O)c2ccccc2Cl)nn1,test_scaffolds
Cc1ccc(NCCNC(=O)c2ccccc2C(F)(F)F)nn1,test_scaffolds
Cc1cc(N2CCCCC2)nc(NCCNC(=O)c2ccco2)n1,test_scaffolds
O=C(COc1ccc2c(c1)C(=O)CC2)Nc1ccc2c(c1)OCO2,test_scaffolds
COc1cccc(C(=O)N2CCN(CC(=O)c3ccco3)CC2)c1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CCN(c2ccccc2)CC1,test_scaffolds
Cc1cccc(N2CCN(C(=O)Cc3c(C)[nH]c(=O)[nH]c3=O)CC2)c1,test_scaffolds
O=C(c1ccc(=O)oc1)N1CCC(Cn2cnc3ccccc32)CC1,test_scaffolds
Cc1nc2cc(NC(=O)C3CC(=O)c4ccccc43)ccc2s1,test_scaffolds
Cc1cc2ncn(CC3CCN(S(=O)(=O)C4CC4)CC3)c2cc1C,test_scaffolds
CCS(=O)(=O)NCC1CCC(C(=O)Nc2ccccc2C)CC1,test_scaffolds
O=C(NCc1c(F)cccc1F)c1ccc(Cn2ccnc2)cc1,test_scaffolds
CS(=O)(=O)Nc1cccc(NC(=O)Cn2ccc3ccccc32)c1,test_scaffolds
COc1ccccc1-c1cc(C(=O)NCCc2cccs2)n[nH]1,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)c2cc(-c3cccs3)[nH]n2)CC1,test_scaffolds
Cn1nc(-c2ccccc2)cc1C(=O)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
O=C(NCc1nc(-c2ccccc2)no1)c1cc(C2CC2)on1,test_scaffolds
CCOC(=O)C1CCc2sc(NC(=O)c3cc(C4CC4)on3)nc21,test_scaffolds
Cn1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)nn1,test_scaffolds
CCOC(=O)C1CCc2sc(NC(=O)c3cn(C)nn3)nc21,test_scaffolds
COc1cccc2cc(C(=O)NCc3nnc(C)o3)oc12,test_scaffolds
CCOc1ccccc1-c1noc(-c2ccc(S(=O)(=O)NC)o2)n1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)Nc2ccc3c(c2)OCO3)oc1C,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)N2CCOCC2)oc1C,test_scaffolds
O=C(NCc1ccccc1)N1CCN(Cc2nc3ccccc3[nH]2)CC1,test_scaffolds
O=C(Nc1cccnc1)C1CCN(Cc2nc3ccccc3[nH]2)CC1,test_scaffolds
COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,test_scaffolds
Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1N1CCCC1=O,test_scaffolds
CN1CCOc2ccc(NC(=O)Nc3cccs3)cc2C1=O,test_scaffolds
COCCNC(=O)Cc1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
O=S(=O)(C1CC1)N1CCN(c2ccccc2F)CC1,test_scaffolds
Cc1cccc(N2CCN(S(=O)(=O)C3CC3)CC2)c1,test_scaffolds
Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)C2CC2)CC1,test_scaffolds
O=S(=O)(C1CC1)N1CCN(c2ccccc2Cl)CC1,test_scaffolds
COc1ccccc1N1CCN(S(=O)(=O)C2CC2)CC1,test_scaffolds
O=C(c1ccco1)N1CCN(S(=O)(=O)C2CC2)CC1,test_scaffolds
O=C(Nc1cccc(-c2cc[nH]n2)c1)c1ccc(=O)[nH]c1,test_scaffolds
Cc1nc(COc2ccc3c(c2)CCC3=O)cs1,test_scaffolds
O=C(NCc1ccccc1Cl)c1csc(-n2cccc2)n1,test_scaffolds
O=C(Nc1cccnc1)c1csc(-n2cccc2)n1,test_scaffolds
COc1ccccc1CCNC(=O)Cn1ccc2ccccc21,test_scaffolds
O=C(Cn1ccc2ccccc21)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(Nc1nc2c(s1)C(=O)CCC2)c1nc2ccccc2s1,test_scaffolds
COc1cc(NC(=O)NCc2cccs2)c2ncccc2c1,test_scaffolds
COc1cc(NC(=O)NCc2ccc(F)cc2)c2ncccc2c1,test_scaffolds
COCCNC(=O)Nc1cc(OC)cc2cccnc12,test_scaffolds
C=CCNC(=O)Nc1cc(OC)cc2cccnc12,test_scaffolds
CN(C)C(=O)c1cc(NC(=O)c2ccc3ccccc3c2)c(=O)n(C)c1,test_scaffolds
CN(C)C(=O)c1cc(NC(=O)c2cc3ccccc3o2)c(=O)n(C)c1,test_scaffolds
CN(C)C(=O)c1cc(NC(=O)c2ccncc2)c(=O)n(C)c1,test_scaffolds
CCN(CC)C(=O)c1cc(NC(=O)c2ccncc2)c(=O)n(C)c1,test_scaffolds
Cn1cc(C(=O)N2CCCC2)cc(NC(=O)C2CCCC2)c1=O,test_scaffolds
Cc1ccccc1C(=O)Nc1cc(C(=O)N2CCCC2)cn(C)c1=O,test_scaffolds
Cc1cccc(C(=O)Nc2cc(C(=O)N3CCCC3)cn(C)c2=O)c1,test_scaffolds
Cn1cc(C(=O)N2CCCC2)cc(NC(=O)c2cccc(F)c2)c1=O,test_scaffolds
Cn1cc(C(=O)N2CCCC2)cc(NC(=O)c2ccc(F)cc2)c1=O,test_scaffolds
Cn1cc(C(=O)N2CCOCC2)cc(NC(=O)C2CC2)c1=O,test_scaffolds
O=C(Cc1cc(-c2cc3ccccc3o2)on1)Nc1ccccn1,test_scaffolds
O=C(Cc1cc(-c2ccc3c(c2)OCO3)on1)N1CCCC1,test_scaffolds
O=C(Cc1cc(-c2ccc3c(c2)OCCO3)on1)NC1CC1,test_scaffolds
CC1Cc2cc(-c3cc(CC(=O)NCC4CCCO4)no3)ccc2O1,test_scaffolds
Cn1ccc(-c2nnc(NC(=O)c3cc4ccccc4oc3=O)o2)n1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3ccn(C)n3)o2)no1,test_scaffolds
Cn1ccc(-c2nnc(NC(=O)Cc3ccc4ccccc4c3)o2)n1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3ccn(C(C)C)n3)o2)no1,test_scaffolds
Cn1ccc(-c2nnc(NC(=O)c3c[nH]c4ccccc34)o2)n1,test_scaffolds
Cc1cc(-c2nnc(NC(=O)c3c[nH]c4ccccc34)o2)nn1C,test_scaffolds
CC(C)n1nccc1C(=O)Nc1nc(C(C)(C)C)cs1,test_scaffolds
CCOC(=O)c1sc(NC(=O)c2ccnn2C(C)C)nc1C,test_scaffolds
CC(=O)c1sc(NC(=O)c2ccnn2C(C)C)nc1C,test_scaffolds
CCOC(=O)c1csc(NC(=O)c2ccnn2C(C)C)n1,test_scaffolds
CC(C)n1nccc1C(=O)Nc1nnc(-c2ccco2)o1,test_scaffolds
Cc1cc(C(=O)Nc2nc(C(C)(C)C)cs2)n(C(C)C)n1,test_scaffolds
CCOC(=O)c1sc(NC(=O)c2cc(C)nn2C(C)C)nc1C,test_scaffolds
CC(=O)c1sc(NC(=O)c2cc(C)nn2C(C)C)nc1C,test_scaffolds
CCOC(=O)c1csc(NC(=O)c2cc(C)nn2C(C)C)n1,test_scaffolds
Cc1cc(C(=O)Nc2nccs2)n(C(C)C)n1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3ccco3)o2)n(C(C)C)n1,test_scaffolds
Cc1cnn(C)c1C(=O)Nc1nc(C(C)(C)C)cs1,test_scaffolds
CCOC(=O)c1sc(NC(=O)c2c(C)cnn2C)nc1C,test_scaffolds
CC(=O)c1sc(NC(=O)c2c(C)cnn2C)nc1C,test_scaffolds
CCOC(=O)c1csc(NC(=O)c2c(C)cnn2C)n1,test_scaffolds
CC(=O)N1CCc2c(sc(NC(=O)c3c(C)cnn3C)c2C#N)C1,test_scaffolds
Cc1cnn(C)c1C(=O)Nc1nnc(-c2ccco2)o1,test_scaffolds
Cc1nc2ccc(NC(=O)c3ccn(C(C)C)n3)cc2s1,test_scaffolds
CSc1nc2ccc(NC(=O)c3ccn(C(C)C)n3)cc2s1,test_scaffolds
CC(C)n1ccc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)n1,test_scaffolds
CC(C)n1ccc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)n1,test_scaffolds
CC(C)n1ccc(C(=O)Nc2ccc3ncsc3c2)n1,test_scaffolds
Cc1nc2ccc(NC(=O)c3cc(C)n(C(C)C)n3)cc2s1,test_scaffolds
Cc1cc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)nn1C(C)C,test_scaffolds
Cc1cc(C(=O)Nc2ccc3ncsc3c2)nn1C(C)C,test_scaffolds
CSc1nc2ccc(NC(=O)c3nn(C)cc3C)cc2s1,test_scaffolds
Cc1cn(C)nc1C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2,test_scaffolds
Cc1cn(C)nc1C(=O)N1CCN(c2nc3ccccc3s2)CC1,test_scaffolds
Cc1cn(C)nc1C(=O)Nc1nc2c(s1)COc1ccccc1-2,test_scaffolds
Cc1cn(C)nc1C(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1,test_scaffolds
Cc1cn(C)nc1C(=O)Nc1ccc2ncsc2c1,test_scaffolds
Cc1cc(=O)n(CC(=O)Nc2cccc3ccccc23)cn1,test_scaffolds
Cc1cc(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)cn1,test_scaffolds
CCCc1cc(=O)n(CC(=O)Nc2cccc3ccccc23)cn1,test_scaffolds
CCCc1cc(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)cn1,test_scaffolds
CC(C)c1cc(=O)n(CC(=O)Nc2cccc3ccccc23)cn1,test_scaffolds
CC(C)c1cc(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)cn1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NCCn1ncccc1=O,test_scaffolds
O=C(NCCn1ncccc1=O)c1ccc(Cn2ccnc2)cc1,test_scaffolds
Cn1cc(CC(=O)NCCn2ncccc2=O)c2ccccc21,test_scaffolds
Cc1ccc(C(=O)Nc2c3c(nn2C)CCC3)cc1,test_scaffolds
Cc1cccc(C(=O)Nc2c3c(nn2C)CCC3)c1,test_scaffolds
Cn1nc2c(c1NC(=O)c1ccc(Cl)cc1)CCC2,test_scaffolds
Cn1nc2c(c1NC(=O)c1cccc(Cl)c1)CCC2,test_scaffolds
Cn1nc2c(c1NC(=O)c1cccc(F)c1)CCC2,test_scaffolds
Cn1nc2c(c1NC(=O)c1ccc(Br)cc1)CCC2,test_scaffolds
Cn1nc2c(c1NC(=O)c1cccc(Br)c1)CCC2,test_scaffolds
COc1cccc(C(=O)Nc2c3c(nn2C)CCC3)c1,test_scaffolds
COc1ccc(C(=O)Nc2c3c(nn2C)CCC3)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2c3c(nn2C)CCC3)c1,test_scaffolds
Cn1nc2c(c1NC(=O)c1ccc(Cl)cc1Cl)CCC2,test_scaffolds
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2C)CCC3)cc1,test_scaffolds
Cn1nc2c(c1NC(=O)c1ccc(C#N)cc1)CCC2,test_scaffolds
CC(=O)c1ccc(C(=O)Nc2c3c(nn2C)CCC3)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2c3c(nn2C)CCC3)cc1C,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2c3c(nn2C)CCC3)cc1,test_scaffolds
COc1ccccc1C(=O)Nc1c2c(nn1C)CCC2,test_scaffolds
Cn1nc2c(c1NC(=O)c1ccccc1S(C)(=O)=O)CCC2,test_scaffolds
CCSc1ccccc1C(=O)Nc1c2c(nn1C)CCC2,test_scaffolds
CCSc1cccc(C(=O)Nc2c3c(nn2C)CCC3)c1,test_scaffolds
CCS(=O)(=O)c1cccc(C(=O)Nc2c3c(nn2C)CCC3)c1,test_scaffolds
Cn1nc2c(c1NC(=O)c1cccc(S(C)(=O)=O)c1)CCC2,test_scaffolds
CSc1ccc(C(=O)Nc2c3c(nn2C)CCC3)cc1,test_scaffolds
CCSc1ccc(C(=O)Nc2c3c(nn2C)CCC3)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2C)CCC3)cc1,test_scaffolds
CC(C)Sc1ccc(C(=O)Nc2c3c(nn2C)CCC3)cc1,test_scaffolds
CC(C)S(=O)(=O)c1ccc(C(=O)Nc2c3c(nn2C)CCC3)cc1,test_scaffolds
CC(C)Sc1cccc(C(=O)Nc2c3c(nn2C)CCC3)c1,test_scaffolds
CC(C)S(=O)(=O)c1cccc(C(=O)Nc2c3c(nn2C)CCC3)c1,test_scaffolds
COc1ccc(OC)c(C(=O)Nc2c3c(nn2C)CCC3)c1,test_scaffolds
Cc1cc(C(=O)Nc2c3c(nn2-c2ccccc2)CCC3)on1,test_scaffolds
O=C(Nc1c2c(nn1-c1ccccc1)CCC2)c1ccno1,test_scaffolds
Cn1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CCC3)n1,test_scaffolds
Cc1cn(C)nc1C(=O)Nc1c2c(nn1-c1ccccc1)CCC2,test_scaffolds
CCn1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CCC3)n1,test_scaffolds
CCn1nc(C(=O)Nc2c3c(nn2-c2ccccc2)CCC3)cc1C,test_scaffolds
CC(C)n1ccc(C(=O)Nc2c3c(nn2-c2ccccc2)CCC3)n1,test_scaffolds
Cc1cc(C(=O)Nc2c3c(nn2-c2ccccc2)CCC3)nn1C(C)C,test_scaffolds
Cn1nc2c(c1NC(=O)c1ccc(F)c(F)c1)CCC2,test_scaffolds
Cn1nc2c(c1NC(=O)c1ccc(C(F)(F)F)cc1)CCC2,test_scaffolds
COC(=O)c1ccccc1C(=O)Nc1c2c(nn1C)CCC2,test_scaffolds
COc1coc(C(=O)NCc2ccncc2)cc1=O,test_scaffolds
COc1coc(C(=O)NC2CCCCCC2)cc1=O,test_scaffolds
CCOC(=O)Cc1csc(NC(=O)c2cc(=O)c(OC)co2)n1,test_scaffolds
O=C(NCCCn1ncccc1=O)c1ccc(-n2cccc2)cc1,test_scaffolds
Cn1cccc(C(=O)NCCCn2ncccc2=O)c1=O,test_scaffolds
O=C(NCCCn1ncccc1=O)c1cc(-c2cccs2)n[nH]1,test_scaffolds
COc1nn(C)cc1C(=O)NCCCn1ncccc1=O,test_scaffolds
CC(C)c1nnc(C2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)o1,test_scaffolds
O=C(c1cnccn1)N1CCC(c2nnc(-c3ccco3)o2)CC1,test_scaffolds
O=C(c1cc2ccccc2[nH]1)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
C=CCCC(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
COc1nn(C)cc1C(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
CCOC(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
CC(C)c1nnc(C2CCN(S(=O)(=O)C3CC3)CC2)o1,test_scaffolds
CC1CC(=O)Nc2c1c(NC(=O)c1cccs1)nn2C,test_scaffolds
O=C(NCCOc1cc(N2CCCCC2)ncn1)c1ccccn1,test_scaffolds
CS(=O)(=O)NCCOc1cc(N2CCOCC2)ncn1,test_scaffolds
CCS(=O)(=O)NCCOc1cc(N2CCOCC2)ncn1,test_scaffolds
Cc1ccc(Nc2nc(C(=O)NCc3ccncc3)cs2)c(C)c1,test_scaffolds
O=C(c1ccco1)N1CCN(c2cc(N3CCCCC3)ncn2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1CO,test_scaffolds
CC1=Nc2c(C#N)cnn2C(=O)C1Cc1ccccc1,test_scaffolds
CC(C)N(C(=O)CSc1cc(N2CCOCC2)ncn1)C(C)C,test_scaffolds
CCCCSc1cc(N2CCOCC2)ncn1,test_scaffolds
CC(C)CCSc1cc(N2CCOCC2)ncn1,test_scaffolds
CC(C)CSc1cc(N2CCOCC2)ncn1,test_scaffolds
CC(C)NC(=O)CSc1cc(N2CCOCC2)ncn1,test_scaffolds
CCNC(=O)CSc1cc(N2CCOCC2)ncn1,test_scaffolds
COC(=O)c1ccc(CSc2cc(N3CCOCC3)ncn2)cc1,test_scaffolds
COCCSc1cc(N2CCOCC2)ncn1,test_scaffolds
CCOCCSc1cc(N2CCOCC2)ncn1,test_scaffolds
CCN(CC)C(=O)CSc1cc(N2CCOCC2)ncn1,test_scaffolds
CNC(=O)CSc1cc(N2CCOCC2)ncn1,test_scaffolds
C=CCNC(=O)CSc1cc(N2CCOCC2)ncn1,test_scaffolds
CC(C)(C)NC(=O)CSc1cc(N2CCOCC2)ncn1,test_scaffolds
COCCNC(=O)CSc1cc(N2CCOCC2)ncn1,test_scaffolds
COc1cc(CSc2cc(N3CCOCC3)ncn2)cc(OC)c1,test_scaffolds
Fc1ccc(F)c(CSc2cc(N3CCOCC3)ncn2)c1,test_scaffolds
Fc1ccc(CSc2cc(N3CCOCC3)ncn2)cc1F,test_scaffolds
Fc1cc(F)cc(CSc2cc(N3CCOCC3)ncn2)c1,test_scaffolds
Cn1c(-c2ccccn2)nn(CCNC(=O)Nc2ccccc2)c1=O,test_scaffolds
Cn1c(-c2ccccn2)nn(CCNC(=O)CCC2CCCC2)c1=O,test_scaffolds
Cn1c(-c2cccs2)nn(CCNC(=O)c2ccncc2)c1=O,test_scaffolds
O=C(c1ccc(=O)[nH]c1)N1CCC(Cn2cnc3ccccc32)CC1,test_scaffolds
O=S(=O)(C1CC1)N1CCC(Cn2cnc3ccccc32)CC1,test_scaffolds
CCC1=Nc2ccccc2C(=O)C1n1c(C)ccc1C,test_scaffolds
Cc1cc(Br)cc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COC(=O)c1sc(C)nc1-c1cccc(Cl)c1,test_scaffolds
COC(=O)c1cnc(N2CCOCC2)nc1C1CC1,test_scaffolds
Fc1cc(Br)cc(F)c1C1OCCO1,test_scaffolds
COC(=O)c1cc(Cl)c2ccc(OC)cc2n1,test_scaffolds
COC(=O)c1cc(Cl)c2cc(NC(C)=O)ccc2n1,test_scaffolds
CCCc1nnc(-c2cncc(Br)c2)o1,test_scaffolds
COc1ccc(CNc2ncc(Br)cn2)cc1,test_scaffolds
CCOC(=O)c1cnc2ccc(Br)cn2c1=O,test_scaffolds
Cc1nn(C2CCCCO2)c(C)c1Br,test_scaffolds
COC(=O)c1ccc2c(n1)CCN(C(=O)OC(C)(C)C)C2,test_scaffolds
N#Cc1cccnc1N1CCN(CC(=O)NC2CCCCC2)CC1,test_scaffolds
CCOC(=O)C1C2CCC(=O)C2CN1C(=O)OCc1ccccc1,test_scaffolds
c1nc(SCCC2OCCO2)cc(N2CCCCC2)n1,test_scaffolds
Cc1cc(CN2CCOCC2)c(NC(=O)c2ccco2)s1,test_scaffolds
O=C(Cn1ncccc1=O)N1CCCc2ccccc21,test_scaffolds
O=C(Cn1ncccc1=O)NCCC(c1ccccc1)c1ccccc1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)Cn1ncccc1=O,test_scaffolds
O=C(Cn1ncccc1=O)NCc1ccc2c(c1)OCO2,test_scaffolds
O=C(Nc1nnc(-c2ccco2)o1)NC1CCCCC1,test_scaffolds
O=C(NCCCc1ccccc1)Nc1nnc(-c2ccco2)o1,test_scaffolds
CCn1nccc1C(=O)NCCn1nc(-c2ccco2)ccc1=O,test_scaffolds
CCn1nccc1C(=O)Nc1nc(C)c(C(=O)N(C)C)s1,test_scaffolds
CCn1nccc1C(=O)Nc1nc(CC(=O)NC)cs1,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1ncc(C)s1,test_scaffolds
CCn1nc(C)cc1C(=O)NCCn1nc(-c2ccco2)ccc1=O,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1nc(C)c(C(=O)N(C)C)s1,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1nc(CC(=O)NC)cs1,test_scaffolds
CCn1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)n1,test_scaffolds
CCn1ccc(C(=O)N2CCc3cc(OC)ccc3C2)n1,test_scaffolds
CCn1ccc(C(=O)NCc2nc(-c3ccccc3)no2)n1,test_scaffolds
CCn1ccc(C(=O)Nc2cc(C(C)(C)C)no2)n1,test_scaffolds
CCn1nc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)cc1C,test_scaffolds
CCn1nc(C(=O)N2CCc3cc(OC)ccc3C2)cc1C,test_scaffolds
CCn1nc(C(=O)NCc2nc(-c3ccccc3)no2)cc1C,test_scaffolds
CCn1nc(C(=O)Nc2cc(C(C)(C)C)no2)cc1C,test_scaffolds
CNC(=O)Cc1csc(NC(=O)c2ccnn2C(C)C)n1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)NC(C)C)n2)cc1,test_scaffolds
CCNC(=O)Nc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
COCCNC(=O)Nc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
C=CCNC(=O)Nc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
COc1ccc(-c2csc(NC(=O)NC(C)(C)C)n2)cc1,test_scaffolds
COc1ccc(-c2csc(NC(=O)NC(C)C)n2)cc1,test_scaffolds
CCNC(=O)Nc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COCCNC(=O)Nc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
C=CCNC(=O)Nc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
CCNC(=O)Nc1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
COCCNC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
C=CCNC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CCNC(=O)Nc1nc(-c2cc(C)ccc2C)cs1,test_scaffolds
COCCNC(=O)Nc1nc(-c2cc(C)ccc2C)cs1,test_scaffolds
CCNC(=O)Nc1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
COCCNC(=O)Nc1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
CCCOc1ccc(-c2csc(NC(=O)NCC)n2)cc1,test_scaffolds
COc1ccc(-c2csc(NC(=O)NC(C)C)n2)cc1OC,test_scaffolds
CCNC(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1,test_scaffolds
COCCNC(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1,test_scaffolds
C=CCNC(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1,test_scaffolds
COCCNC(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1,test_scaffolds
COCCNC(=O)Nc1nc(-c2c(C)cc(C)cc2C)cs1,test_scaffolds
COc1ccc(-c2csc(NC(=O)NC(C)C)n2)cc1C,test_scaffolds
CCNC(=O)Nc1nc(-c2ccc(OC)c(C)c2)cs1,test_scaffolds
COCCNC(=O)Nc1nc(-c2ccc(OC)c(C)c2)cs1,test_scaffolds
C=CCNC(=O)Nc1nc(-c2ccc(OC)c(C)c2)cs1,test_scaffolds
COCCNC(=O)Nc1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
CCOc1ccc(-c2csc(NC(=O)NC(C)C)n2)cc1,test_scaffolds
CCNC(=O)Nc1nc(-c2ccc(OCC)cc2)cs1,test_scaffolds
CCOc1ccc(-c2csc(NC(=O)NCCOC)n2)cc1,test_scaffolds
C=CCNC(=O)Nc1nc(-c2ccc(OCC)cc2)cs1,test_scaffolds
COC(=O)c1ccc(-c2csc(NC(=O)NC(C)C)n2)cc1,test_scaffolds
CCNC(=O)Nc1nc(-c2ccc(C(=O)OC)cc2)cs1,test_scaffolds
COCCNC(=O)Nc1nc(-c2ccc(C(=O)OC)cc2)cs1,test_scaffolds
C=CCNC(=O)Nc1nc(-c2ccc(C(=O)OC)cc2)cs1,test_scaffolds
COc1ccc(OC)c(-c2csc(NC(=O)NC(C)C)n2)c1,test_scaffolds
CCNC(=O)Nc1nc(-c2cc(OC)ccc2OC)cs1,test_scaffolds
COCCNC(=O)Nc1nc(-c2cc(OC)ccc2OC)cs1,test_scaffolds
C=CCNC(=O)Nc1nc(-c2cc(OC)ccc2OC)cs1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)Nc1nnc(Cc2ccccc2)o1,test_scaffolds
COc1cccc(-c2csc(NC(=O)NC(C)(C)C)n2)c1,test_scaffolds
COc1cccc(-c2csc(NC(=O)NC(C)C)n2)c1,test_scaffolds
CCNC(=O)Nc1nc(-c2cccc(OC)c2)cs1,test_scaffolds
COCCNC(=O)Nc1nc(-c2cccc(OC)c2)cs1,test_scaffolds
C=CCNC(=O)Nc1nc(-c2cccc(OC)c2)cs1,test_scaffolds
Cc1nc2ccccn2c1C(=O)Nc1nnc(-c2ccco2)o1,test_scaffolds
O=C(Nc1nnc(Cc2ccccc2)o1)c1cc(-c2ccccc2)on1,test_scaffolds
O=C(Nc1nnc(Cc2ccccc2)o1)c1cccnc1,test_scaffolds
O=C(Nc1nnc(Cc2ccc(F)cc2)o1)c1cccnc1,test_scaffolds
COc1ccc(Cc2nnc(NC(=O)c3cccnc3)o2)cc1,test_scaffolds
Cc1ccc(Cc2nnc(NC(=O)c3cccnc3)o2)c(C)c1,test_scaffolds
Cc1cc(NC(=O)c2ccccn2)n(-c2nc3ccccc3s2)n1,test_scaffolds
Cc1ccc2nc(-n3nc(C)cc3NC(=O)c3ccccn3)sc2c1,test_scaffolds
O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1)C1CC1,test_scaffolds
O=S(=O)(c1ccccc1)N1CCN(c2nc3ccccc3[nH]2)CC1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2ccc(F)c(F)c2)CC1,test_scaffolds
CC(=O)c1ccccc1NC(=O)C(C)N1CCN(C(C)=O)CC1,test_scaffolds
CC(C)C1Oc2cc(O)ccc2C(=O)C1c1nc2ccccc2[nH]1,test_scaffolds
O=C1N=C(c2ccccc2O)N=C2c3ccccc3OC12,test_scaffolds
CC1CC(C)CN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)C1,test_scaffolds
CC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1,test_scaffolds
COc1ccc(C2CCN(C(=O)c3ccco3)C2)cc1,test_scaffolds
Cc1cc(C(=O)NCC2COC3(CCCCC3)O2)c(C)o1,test_scaffolds
COc1nn(C)cc1C(=O)Nc1nc2c(C)c(C)ccc2s1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)c(C)o1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)c(C)o1,test_scaffolds
COc1ccccc1-c1nnc(NC(=O)c2cc(C)oc2C)o1,test_scaffolds
COc1cccc(-c2nnc(NC(=O)c3cc(C)oc3C)o2)c1,test_scaffolds
COc1ccc(-c2nnc(NC(=O)c3cc(C)oc3C)o2)cc1,test_scaffolds
COc1ccc(-c2nnc(NC(=O)c3cc(C)oc3C)o2)c(OC)c1,test_scaffolds
COc1cc(OC)cc(-c2nnc(NC(=O)c3cc(C)oc3C)o2)c1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)c(C)o1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3ccccc3)o2)c(C)o1,test_scaffolds
CC1CCCCC1Nc1ccc(S(=O)(=O)N2CCOCC2)cn1,test_scaffolds
CCOc1nc(NC2N=CC(O)=N2)nc2ccc(C)cc12,test_scaffolds
CCCCc1nc2c(c3c1COC(C)(C)C3)C1=NC=NC(=O)C1S2,test_scaffolds
COc1nn(C)cc1C(=O)NCc1ccsc1,test_scaffolds
O=C(CCC1CCCCC1)NCc1ccsc1,test_scaffolds
CC1Oc2ccccc2OC1C(=O)NCc1ccsc1,test_scaffolds
O=C(NCc1ccsc1)C1(c2cccs2)CCCC1,test_scaffolds
O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21,test_scaffolds
COc1cccc(N2CC(C(=O)NCc3ccsc3)CC2=O)c1,test_scaffolds
Cc1cc(C(=O)NCC2(c3cccs3)CCCC2)no1,test_scaffolds
O=C(NCCN1CCN(c2ccccc2)CC1)C1CCC1,test_scaffolds
CC(C)CN1C(=O)C2(OCCCO2)c2ccccc21,test_scaffolds
CCCCN1C(=O)C2(OCCCO2)c2ccccc21,test_scaffolds
CCCCCN1C(=O)C2(OCCCO2)c2ccccc21,test_scaffolds
CC(C)CCN1C(=O)C2(OCCCO2)c2ccccc21,test_scaffolds
Cc1ccc2c(c1)C1(OCCCO1)C(=O)N2C(C)C,test_scaffolds
Cc1ccc2c(c1)C1(OCCCO1)C(=O)N2CC(C)C,test_scaffolds
CCCCN1C(=O)C2(OCCCO2)c2cc(C)ccc21,test_scaffolds
Cc1ccc2c(c1)C1(OCCCO1)C(=O)N2CCC(C)C,test_scaffolds
Cc1cccc2c1N(C(C)C)C(=O)C21OCCCO1,test_scaffolds
CCCN1C(=O)C2(OCCCO2)c2cccc(C)c21,test_scaffolds
Cc1cccc2c1N(CC(C)C)C(=O)C21OCCCO1,test_scaffolds
Cc1cccc2c1N(CCC(C)C)C(=O)C21OCCCO1,test_scaffolds
COc1ccccc1N1CCN(CCNC(=O)C2CCC2)CC1,test_scaffolds
Cc1nnsc1C(=O)NCC1(c2ccc(F)cc2)CC1,test_scaffolds
N#Cc1cccc(C(=O)NCC2(c3ccc(F)cc3)CC2)c1,test_scaffolds
COc1nn(C)cc1C(=O)NCC1(c2ccc(F)cc2)CC1,test_scaffolds
Cc1nc(C)c(C(=O)NCC2(c3ccccc3)CCOCC2)s1,test_scaffolds
O=C(NCC1(c2ccccc2)CCOCC1)Nc1cccs1,test_scaffolds
Cc1nnsc1C(=O)NCC1(c2cccs2)CC1,test_scaffolds
O=C(CCS(=O)(=O)c1ccccc1)NCC1(c2cccs2)CC1,test_scaffolds
O=C(NCC1(c2cccs2)CCOCC1)c1ccsc1,test_scaffolds
CCC(=O)NCC1(c2ccc(OC)cc2)CCCC1,test_scaffolds
COC(=O)NCC1(c2ccc(OC)cc2)CCCC1,test_scaffolds
COCC(=O)NCC1(c2ccc(OC)cc2)CCCC1,test_scaffolds
CCOCC(=O)NCC1(c2ccc(OC)cc2)CCCC1,test_scaffolds
COc1ccc(C2(CNC(=O)c3cnccn3)CCCC2)cc1,test_scaffolds
COc1ccc(C2(CNC(=O)c3snnc3C)CCCC2)cc1,test_scaffolds
O=C1CCCC1(CCN1CCOCC1)C1=CCCC1,test_scaffolds
COc1ccc(C#N)cc1OCCCN1CCOCC1,test_scaffolds
COC(=O)C1(O)CSc2cc(OC)c(OC)cc21,test_scaffolds
O=C1N=C(CSc2ccccc2)N=C2c3ccccc3OC12,test_scaffolds
Cc1ccc(CNC(=O)c2cc(-c3cccc(C)c3O)n[nH]2)cc1,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3cccc(C)c3O)n[nH]2)cc1,test_scaffolds
O=C(COc1ccccc1)N(Cc1ccc(F)cc1)CC1CCCO1,test_scaffolds
O=C(c1cccs1)N(Cc1ccc(F)cc1)CC1CCCO1,test_scaffolds
O=C(c1cccs1)N(Cc1ccccc1F)CC1CCCO1,test_scaffolds
COc1ccc(-n2ccnc(NC(=O)c3ccccn3)c2=O)cc1,test_scaffolds
Cc1cc(C(=O)N2CCCC(c3nnc(-c4cccs4)o3)C2)no1,test_scaffolds
Cc1nnc(C2CCCN(C(=O)NCc3ccc(F)cc3)C2)s1,test_scaffolds
CCc1nnc(C2CCN(C(=O)c3cc(C)on3)CC2)s1,test_scaffolds
CCc1nnc(C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)s1,test_scaffolds
CCc1nnc(C2CCN(C(=O)c3ccccc3F)CC2)s1,test_scaffolds
CCc1nnc(C2CCN(C(=O)c3ccc(OC)cc3)CC2)s1,test_scaffolds
CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1,test_scaffolds
COCCNC(=O)Cn1c(-c2ccccn2)nc2ccccc21,test_scaffolds
CCCCS(=O)(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
CC(C)c1nnc(C2CCN(C(=O)NCCc3ccccc3)CC2)o1,test_scaffolds
O=C(NC1CCCCC1)N1CCC(c2nnc(-c3ccco3)o2)CC1,test_scaffolds
CC(C)(C)NC(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1nn(C)c2c1C(C)CC(=O)N2,test_scaffolds
Cc1ccc(C)c(C(=O)NCCNc2ccc(C)nn2)c1,test_scaffolds
Cc1ccc(Nc2ccc(NC(=O)C3CCCO3)cc2)nn1,test_scaffolds
O=C(NCc1ccco1)c1cn(CC2CCCO2)cc2c(=O)[nH]nc1-2,test_scaffolds
Cc1ccc(Oc2ccc(NS(=O)(=O)c3cccs3)cc2)nn1,test_scaffolds
CC(C(=O)Nc1ccncc1)n1nc(-c2ccccc2)ccc1=O,test_scaffolds
Cc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCCC3)n2)cc1,test_scaffolds
CCOc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCCC3)n2)cc1,test_scaffolds
Cc1noc(C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)n1,test_scaffolds
CCc1noc(C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)n1,test_scaffolds
CCCc1noc(C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)n1,test_scaffolds
CC(C)c1noc(C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)n1,test_scaffolds
Cc1ccccc1-c1noc(C2CC(=O)N(Cc3ccco3)C2)n1,test_scaffolds
Cc1ccc(-c2noc(C3CC(=O)N(Cc4ccco4)C3)n2)cc1,test_scaffolds
O=C1CC(c2nc(-c3ccccn3)no2)CN1Cc1cccs1,test_scaffolds
O=C1CC(c2nc(-c3cccs3)no2)CN1Cc1cccs1,test_scaffolds
CCOc1ccccc1C(=O)N1CCN(CC(=O)c2ccco2)CC1,test_scaffolds
O=C(CN1CCN(C(=O)NC2CCCCC2)CC1)c1ccco1,test_scaffolds
CCOC(=O)c1sc(NC(=O)Nc2cccs2)nc1C,test_scaffolds
O=C(Nc1cccs1)Nc1nc2c(s1)CCC2,test_scaffolds
COCCNC(=O)Nc1nc2c(s1)Cc1ccccc1-2,test_scaffolds
Cn1cccc1C(CNC(=O)NCc1ccccc1)N1CCOCC1,test_scaffolds
CC(Cc1ccco1)NC(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
CCCc1nnsc1C(=O)Nc1ccc2c(c1)CCC(=O)N2CC,test_scaffolds
CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cc(C)on3)ccc21,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)o1,test_scaffolds
O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1cc(=O)c2ccccc2o1,test_scaffolds
O=C(Nc1ccccc1NC(=O)c1ccccn1)c1cccc(F)c1,test_scaffolds
O=C(NCc1c(F)cccc1F)c1csc(-n2cccc2)n1,test_scaffolds
Cc1nc2cc(NC(=O)c3csc(-n4cccc4)n3)ccc2s1,test_scaffolds
O=C(CCCc1ccccc1)N1CCN(CC(F)(F)F)CC1,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
CCOC(=O)CCC(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3c(C)noc3C)CC2)c(C)o1,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)c2c[nH]c3ccccc23)CC1,test_scaffolds
COc1cc(NC(=O)CSc2nnnn2C)c2ncccc2c1,test_scaffolds
COc1cc(NC(=O)c2cccnc2)c2ncccc2c1,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCn1ncccc1=O,test_scaffolds
COc1cc(NC(=O)NC(C)C)c2ncccc2c1,test_scaffolds
Cc1cc(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)no1,test_scaffolds
Cc1cc(NC(=O)CCSc2ccccc2)sn1,test_scaffolds
Cc1cc(NC(=O)CCn2ccc(=O)[nH]c2=O)sn1,test_scaffolds
Cc1noc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1,test_scaffolds
O=C(NCCCOc1cccc2cccnc12)c1ccc(=O)[nH]c1,test_scaffolds
O=C(COc1ccccc1F)NCCOc1cccc2cccnc12,test_scaffolds
Oc1ccc2nc(C(F)(F)F)n(-c3ccccc3)c2c1,test_scaffolds
O=C(COC(=O)c1ccc2c(c1)OCCO2)C1=NC=CC1,test_scaffolds
Cc1ccccc1NC(=O)Nc1ccc(N2CCCC2=O)cc1,test_scaffolds
COc1ccc(NC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1,test_scaffolds
O=C(NCCCc1ccccc1)Nc1ccc(N2CCCC2=O)cc1,test_scaffolds
CCOc1ccc(NC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1,test_scaffolds
CCOc1ccccc1NC(=O)Nc1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1ccccc1NC(=O)Nc1ccc(N2CCCC2=O)c(C)c1,test_scaffolds
Cc1cc(NC(=O)Nc2c(F)cccc2F)ccc1N1CCCC1=O,test_scaffolds
COc1cc(NC(=O)Nc2ccccc2C)ccc1N1CCCC1=O,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1cccnc1,test_scaffolds
CCCc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
Cc1cc(C)c(C(=O)Nc2cccc(N3CCCC3=O)c2)c(C)c1,test_scaffolds
CN(C)c1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
CCSc1ccccc1C(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
COc1cccc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
COc1ccccc1S(=O)(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
Cc1ccccc1NC(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)Nc1ccccc1F,test_scaffolds
Cc1ccc(NC(=O)Nc2cccc(N3CCCC3=O)c2)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)Nc1ccccc1Cl,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)Nc1c(F)cccc1F,test_scaffolds
CCOc1ccc(NC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
CCOc1ccccc1NC(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
Cc1ccc(NC(=O)C2CCC2)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2cccnc2)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1N1CCCC1=O,test_scaffolds
CCc1ccc(C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(C)c(N3CCCC3=O)c2)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(F)cc2F)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2ccc(N(C)C)cc2)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1N1CCCC1=O,test_scaffolds
COc1cccc(CC(=O)Nc2ccc(C)c(N3CCCC3=O)c2)c1,test_scaffolds
CSc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,test_scaffolds
CSc1ncccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,test_scaffolds
Cc1ccc(NC(=O)Cc2ccccc2Cl)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2cnc3ccccc3n2)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1N1CCCC1=O,test_scaffolds
Cc1ccccc1NC(=O)Nc1ccc(C)c(N2CCCC2=O)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2ccc(F)cc2)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(NC(=O)Nc2ccccc2F)cc1N1CCCC1=O,test_scaffolds
COc1cccc(NC(=O)Nc2ccc(C)c(N3CCCC3=O)c2)c1,test_scaffolds
COc1ccc(NC(=O)Nc2ccc(C)c(N3CCCC3=O)c2)cc1,test_scaffolds
COc1ccccc1NC(=O)Nc1ccc(C)c(N2CCCC2=O)c1,test_scaffolds
COc1ccc(NC(=O)c2ccc(C#N)cc2)cc1N1CCCC1=O,test_scaffolds
CCc1ccc(C(=O)Nc2ccc(OC)c(N3CCCC3=O)c2)cc1,test_scaffolds
COc1ccc(NC(=O)c2cc(C)ccc2C)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)CCC2CCCCC2)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2ccc(F)cc2F)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)Nc2ccccc2C)cc1N1CCCC1=O,test_scaffolds
Cc1cc(NC(=O)NC2CC2)ccc1N1CCCCC1=O,test_scaffolds
O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccno1,test_scaffolds
N#Cc1cccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c1,test_scaffolds
Cc1ccc(C)c(C(=O)Nc2cccc(N3CCCCC3=O)c2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c(C)c1,test_scaffolds
O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccc(F)cc1F,test_scaffolds
CN(C)c1ccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)cc1,test_scaffolds
CN(C)c1cccc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c1,test_scaffolds
O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccc(F)cc1Cl,test_scaffolds
Cc1nc2ccccn2c1C(=O)Nc1cccc(N2CCCCC2=O)c1,test_scaffolds
Cc1ccc(NC(=O)c2ccno2)cc1N1CCCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1N1CCCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1N1CCCCC1=O,test_scaffolds
Cc1ccc(NC(=O)c2ccc(F)cc2F)cc1N1CCCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2ccno2)cc1N1CCCCC1=O,test_scaffolds
COCC(=O)N1CCCc2ccc(NC(=O)C3CCC3)cc21,test_scaffolds
O=C(Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2)c1ccno1,test_scaffolds
CCNC(=O)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,test_scaffolds
CCNC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1,test_scaffolds
COC(=O)c1cnc(NCCc2ccccc2)nc1C,test_scaffolds
CN1C(=O)Cc2cc(NC(=O)C3CC(=O)N(c4ccccc4)C3)ccc21,test_scaffolds
CN1C(=O)CCc2cc(NC(=O)c3cccnc3)ccc21,test_scaffolds
CN1C(=O)CCc2cc(NC(=O)CC3CCCC3)ccc21,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc2c(c1)CCC(=O)N2C,test_scaffolds
CSc1ncccc1C(=O)Nc1ccc2c(c1)CCC(=O)N2C,test_scaffolds
Cc1nc2ccccn2c1C(=O)Nc1ccc2c(c1)CCC(=O)N2C,test_scaffolds
CN1C(=O)CCc2cc(NC(=O)c3nc4ccccc4s3)ccc21,test_scaffolds
CN1C(=O)CCc2cc(NC(=O)CCSc3ccccc3)ccc21,test_scaffolds
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CCC(=O)N2C,test_scaffolds
CCN1C(=O)CCc2cc(NC(=O)c3snnc3C)ccc21,test_scaffolds
CCN1C(=O)CCc2cc(NC(=O)c3cccnc3SC)ccc21,test_scaffolds
CCN1C(=O)CCc2cc(NC(=O)c3c(C)nc4ccccn34)ccc21,test_scaffolds
CCN1C(=O)CCc2cc(NS(=O)(=O)c3c(C)noc3C)ccc21,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)c1cc(NC(=O)c3ccno3)ccc1O2,test_scaffolds
O=C(Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2)c1cccnc1,test_scaffolds
O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CC2)C1CCC1,test_scaffolds
O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CC2)c1ccsc1,test_scaffolds
CC(=O)N1CCc2ccc(NC(=O)c3ccccn3)cc21,test_scaffolds
O=C(Cc1ccc(NS(=O)(=O)C2CC2)cc1)N1CCCC1,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc(CC(=O)N(C)C)cc1,test_scaffolds
CCCc1nnsc1C(=O)Nc1ccc(CC(=O)N(C)C)cc1,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)NCCc2ccccc2)cc1,test_scaffolds
CC(=O)N1CCc2ccc(NC(=O)CCCc3ccccc3)cc2C1,test_scaffolds
CC(=O)N1CCc2ccc(NC(=O)c3cnc4ccccc4n3)cc2C1,test_scaffolds
CC(=O)N1CCc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2C1,test_scaffolds
O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)C1CCC1,test_scaffolds
CCNC(=O)c1cc2c(ccc3ccccc32)oc1=O,test_scaffolds
O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1ccno1,test_scaffolds
O=C(Nc1ccccc1)Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2,test_scaffolds
O=C(CC1CCCC1)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
CCCc1nnsc1C(=O)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
Cc1nc2ccccn2c1C(=O)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
O=C1CCc2cc(NC(=O)c3nc4ccccc4s3)ccc2N1,test_scaffolds
CCOc1ccc(OCC(=O)Nc2ccc3c(c2)CCC(=O)N3)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)C(=O)Nc1ccccc1O2)c1ccno1,test_scaffolds
Cc1ccc2c(c1)NC(=O)c1cc(NC(=O)c3ccno3)ccc1O2,test_scaffolds
O=C(Cc1ccc(NC(=O)c2ccc(F)cc2F)cc1)NC1CC1,test_scaffolds
CN(C)c1ccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1,test_scaffolds
CN(C)c1cccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)c1,test_scaffolds
CSc1ccccc1C(=O)Nc1ccc(CC(=O)NC2CC2)cc1,test_scaffolds
O=C(Cc1ccc(NC(=O)c2cnc3ccccc3n2)cc1)NC1CC1,test_scaffolds
O=C(Cc1ccc(NC(=O)NCc2cccs2)cc1)NC1CC1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)c2snnc2C)cc1,test_scaffolds
CCCc1nnsc1C(=O)Nc1ccc(CC(=O)NC)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NCCc2ccc(OC)cc2)cc1,test_scaffolds
COCCNC(=O)Cc1ccc(NC(=O)c2snnc2C)cc1,test_scaffolds
COCCNC(=O)Cc1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1nc2ccccc2s1,test_scaffolds
Cn1cc(CC(=O)Nc2cccc(-c3cc[nH]n3)c2)c2ccccc21,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)Nc1cccc(-c2ccn[nH]2)c1,test_scaffolds
O=C(Nc1cccc(-c2cc[nH]n2)c1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
O=C(Nc1cccc(-c2cc[nH]n2)c1)c1cnccn1,test_scaffolds
COc1cccc(C(=O)CSc2ccc(-c3ccco3)nn2)c1,test_scaffolds
CN(C(=O)CSc1ccc(-c2ccco2)nn1)c1ccccc1,test_scaffolds
Cc1cc(NC(=O)CSc2ccc(-c3cccnc3)nn2)on1,test_scaffolds
CC1CN(C(=O)CSc2ccc(-c3ccncc3)nn2)CC(C)O1,test_scaffolds
O=C(CSc1ccc(-c2ccncc2)nn1)Nc1cccnc1,test_scaffolds
CCOc1ncccc1C(=O)NC(c1ccccc1)c1ccccn1,test_scaffolds
O=C(Nc1cccc(-c2cn3ccsc3n2)c1)c1ccc(=O)[nH]c1,test_scaffolds
CC(C)c1ccc(-c2nnn(CC(=O)C3=NC=CC3)n2)cc1,test_scaffolds
Cc1nnsc1C(=O)Nc1cccc(-c2cn3ccsc3n2)c1,test_scaffolds
O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)C1CCC1,test_scaffolds
O=C(Nc1nc(CC(=O)N2CCCCC2)cs1)C1CCCC1,test_scaffolds
CC1CCN(C(=O)Cc2csc(NC(=O)C3CCCC3)n2)CC1,test_scaffolds
CCNC(=O)Cc1csc(NC(=O)C2CCCC2)n1,test_scaffolds
CCCNC(=O)Cc1csc(NC(=O)C2CCCC2)n1,test_scaffolds
CCCCNC(=O)Cc1csc(NC(=O)C2CCCC2)n1,test_scaffolds
CC(C)NC(=O)Cc1csc(NC(=O)C2CCCC2)n1,test_scaffolds
CC(C)CNC(=O)Cc1csc(NC(=O)C2CCCC2)n1,test_scaffolds
CCC(C)NC(=O)Cc1csc(NC(=O)C2CCCC2)n1,test_scaffolds
CC(C)CCNC(=O)Cc1csc(NC(=O)C2CCCC2)n1,test_scaffolds
CNC(=O)Cc1csc(NC(=O)C2CCCC2)n1,test_scaffolds
C=CCNC(=O)Cc1csc(NC(=O)C2CCCC2)n1,test_scaffolds
COCCNC(=O)Cc1csc(NC(=O)C2CCCC2)n1,test_scaffolds
O=C(Cc1csc(NC(=O)C2CCCC2)n1)NCc1cccs1,test_scaffolds
O=C(Cc1csc(NC(=O)C2CCCC2)n1)NCC(F)(F)F,test_scaffolds
O=C(Cc1csc(NC(=O)c2ccsc2)n1)NC1CCCCC1,test_scaffolds
Cn1cc(CC(=O)NCc2nc3ccccc3[nH]2)c2ccccc21,test_scaffolds
Cn1cc(CC(=O)NCCn2cccc2)c2ccccc21,test_scaffolds
Cn1cc(CC(=O)NCc2ccccc2Cl)c2ccccc21,test_scaffolds
COc1ccc(CNC(=O)Cc2cn(C)c3ccccc23)cc1,test_scaffolds
Cn1cc(CC(=O)NCc2c(F)cccc2F)c2ccccc21,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3ccc(C)c(C)c3)o2)c(C)o1,test_scaffolds
COc1ccc(OC)c(-c2nnc(NC(=O)c3cc(C)oc3C)o2)c1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3cccc(Cl)c3)o2)c(C)o1,test_scaffolds
Cc1cccc(-c2nnc(NC(=O)c3cc(C)oc3C)o2)c1,test_scaffolds
Cc1ccc(-c2nnc(NC(=O)c3cc(C)oc3C)o2)cc1,test_scaffolds
O=C(NCc1cc(-c2ccc(F)cc2F)on1)c1ccccc1,test_scaffolds
COc1cccc(C(=O)NCc2cc(-c3ccc(F)cc3F)on2)c1,test_scaffolds
COc1ccc(C(=O)NCc2cc(-c3ccc(F)cc3F)on2)cc1,test_scaffolds
O=C(NCc1cc(-c2ccccc2F)on1)c1ccccc1,test_scaffolds
COc1cccc(C(=O)NCc2cc(-c3ccccc3F)on2)c1,test_scaffolds
COc1ccc(C(=O)NCc2cc(-c3ccccc3F)on2)cc1,test_scaffolds
O=C(NCc1cc(-c2ccccc2F)on1)c1ccccc1F,test_scaffolds
O=C(NCc1cc(-c2ccccc2F)on1)c1cccc(F)c1,test_scaffolds
O=C(NCc1cc(-c2ccccc2F)on1)c1ccc(F)cc1,test_scaffolds
O=C(Cc1ccccc1)NCc1cc(-c2ccccc2F)on1,test_scaffolds
COc1ccc(CC(=O)NCc2cc(-c3ccccc3F)on2)cc1,test_scaffolds
O=C(NCc1cc(-c2ccco2)on1)c1ccc2ccccc2c1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NCc1cc(-c2ccco2)on1,test_scaffolds
CCOc1ncccc1C(=O)NCc1cc(-c2ccccc2)on1,test_scaffolds
O=C(NCc1cc(-c2ccccc2)on1)c1ccc(-n2cccc2)cc1,test_scaffolds
N#Cc1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1,test_scaffolds
N#Cc1ccc(C(=O)NCc2cc(-c3ccccc3)on2)cc1,test_scaffolds
CN(C)c1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1,test_scaffolds
CN(C)c1ccc(C(=O)NCc2cc(-c3ccccc3)on2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCc2cc(-c3ccccc3)on2)cc1,test_scaffolds
COC(=O)c1ccc(C(=O)NCc2cc(-c3ccccc3)on2)cc1,test_scaffolds
O=C(NCc1cc(-c2ccccc2)on1)c1ccc(F)cc1F,test_scaffolds
O=C(NCc1cc(-c2ccccc2)on1)c1ccno1,test_scaffolds
O=C(NCc1cc(-c2ccccc2)on1)c1ccc2ccccc2n1,test_scaffolds
O=C(NCc1cc(-c2ccccc2)on1)c1ccncc1,test_scaffolds
CCOc1ncccc1C(=O)NCc1cc(-c2ccc(C)cc2)on1,test_scaffolds
Cc1ccc(-c2cc(CNC(=O)c3cccc(C#N)c3)no2)cc1,test_scaffolds
Cc1ccc(-c2cc(CNC(=O)c3ccc(C#N)cc3)no2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCc2cc(-c3ccc(C)cc3)on2)cc1,test_scaffolds
CSc1ncccc1C(=O)NCc1cc(-c2ccc(C)cc2)on1,test_scaffolds
Cc1ccc(-c2cc(CNC(=O)c3ccno3)no2)cc1,test_scaffolds
Cc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,test_scaffolds
O=C(c1cc2cc(F)ccc2[nH]1)N1CCN2c3ccccc3NC12,test_scaffolds
COc1ccc2cc(C(=O)N3CCN4c5ccccc5NC34)[nH]c2c1,test_scaffolds
O=C(NCc1cc(-c2ccc(Cl)cc2)on1)c1ccncc1,test_scaffolds
CCOc1ncccc1C(=O)NCc1cc(-c2ccc(F)cc2)on1,test_scaffolds
N#Cc1cccc(C(=O)NCc2cc(-c3ccc(F)cc3)on2)c1,test_scaffolds
N#Cc1ccc(C(=O)NCc2cc(-c3ccc(F)cc3)on2)cc1,test_scaffolds
CN(C)c1cccc(C(=O)NCc2cc(-c3ccc(F)cc3)on2)c1,test_scaffolds
CN(C)c1ccc(C(=O)NCc2cc(-c3ccc(F)cc3)on2)cc1,test_scaffolds
CSc1ncccc1C(=O)NCc1cc(-c2ccc(F)cc2)on1,test_scaffolds
O=C(NCc1cc(-c2ccc(F)cc2)on1)c1ccc2ccccc2n1,test_scaffolds
O=C(NCc1cc(-c2ccc(F)cc2)on1)c1ccncc1,test_scaffolds
COc1cccc(-c2cc(CNC(=O)c3cccc(C#N)c3)no2)c1,test_scaffolds
COc1cccc(-c2cc(CNC(=O)c3ccc(C#N)cc3)no2)c1,test_scaffolds
COc1cccc(-c2cc(CNC(=O)c3ccc(F)cc3F)no2)c1,test_scaffolds
COc1cccc(-c2cc(CNC(=O)c3ccncc3)no2)c1,test_scaffolds
COc1ccc(-c2cc(CNC(=O)c3cccc(C#N)c3)no2)cc1,test_scaffolds
COc1ccc(-c2cc(CNC(=O)c3ccc(C#N)cc3)no2)cc1,test_scaffolds
COc1ccc(-c2cc(CNC(=O)c3ccc(F)cc3F)no2)cc1,test_scaffolds
COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,test_scaffolds
COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1OC,test_scaffolds
O=C(NCc1cc(-c2cccs2)on1)C1COc2ccccc2O1,test_scaffolds
O=C(CNC(=O)c1ccccc1)NCc1cc(-c2cccs2)on1,test_scaffolds
O=C(NCc1cc(-c2cccs2)on1)c1ccc[nH]c1=O,test_scaffolds
O=C(NCc1cc(-c2cccs2)on1)c1ccc2[nH]cnc2c1,test_scaffolds
N#Cc1cccc(C(=O)NCc2cc(-c3ccc(F)cc3F)on2)c1,test_scaffolds
N#Cc1ccc(C(=O)NCc2cc(-c3ccc(F)cc3F)on2)cc1,test_scaffolds
O=C(NCc1cc(-c2ccc(F)cc2F)on1)c1ccncc1,test_scaffolds
CCOc1ncccc1C(=O)NCc1cc(-c2ccccc2F)on1,test_scaffolds
N#Cc1cccc(C(=O)NCc2cc(-c3ccccc3F)on2)c1,test_scaffolds
N#Cc1ccc(C(=O)NCc2cc(-c3ccccc3F)on2)cc1,test_scaffolds
CN(C)c1cccc(C(=O)NCc2cc(-c3ccccc3F)on2)c1,test_scaffolds
CN(C)c1ccc(C(=O)NCc2cc(-c3ccccc3F)on2)cc1,test_scaffolds
CSc1ncccc1C(=O)NCc1cc(-c2ccccc2F)on1,test_scaffolds
O=C(NCc1cc(-c2ccccc2F)on1)c1ccc2ccccc2n1,test_scaffolds
O=C(NCc1cc(-c2ccccc2F)on1)c1ccncc1,test_scaffolds
O=C(CSc1ccc(F)cc1)NCc1cc(-c2ccco2)on1,test_scaffolds
Cn1cc(CC(=O)NCc2cc(-c3ccco3)on2)c2ccccc21,test_scaffolds
O=C(NCc1cc(-c2ccco2)on1)c1ccncc1,test_scaffolds
Cc1nnsc1C(=O)NCc1cc(-c2cc3ccccc3o2)on1,test_scaffolds
O=C(NCc1cc(-c2cc3ccccc3o2)on1)C1CCC1,test_scaffolds
O=C(NCc1cc(-c2ccc3c(c2)OCCO3)on1)c1ccno1,test_scaffolds
CC1Cc2ccc(-c3cc(CNC(=O)c4cnccn4)no3)cc2O1,test_scaffolds
O=C(CC1CSc2nc3c(c(=O)n21)CCC3)NCc1cccnc1,test_scaffolds
O=C(CC1CSc2nc3c(c(=O)n21)CCC3)Nc1ccccn1,test_scaffolds
Cc1ccnc(NC(=O)CC2CSc3nc4c(c(=O)n32)CCC4)c1,test_scaffolds
Cc1cccnc1NC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
Cc1cccc(NC(=O)CC2CSc3nc4c(c(=O)n32)CCC4)n1,test_scaffolds
CCCCCNC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
CCN(CC)C(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
CCNC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
CCCNC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
CCCCNC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
CC(C)NC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
CCC(C)NC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
CC(C)(C)NC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
C=CCNC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
CC(C)CCNC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
COCCNC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
COCCCNC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
COCC(C)NC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
CCOCCCNC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
CCOC(=O)CNC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
O=C(OCc1cc(-c2ccccc2F)on1)C1CC1,test_scaffolds
O=C(CCn1ccc(=O)[nH]c1=O)OCc1cc(-c2ccccc2)on1,test_scaffolds
O=C(CSc1ccncc1)OCc1cc(-c2ccccc2)on1,test_scaffolds
O=C(CSc1ccncc1)OCc1cc(-c2ccc(F)cc2)on1,test_scaffolds
Cc1cc(C(=O)OCc2cc(-c3cccs3)on2)no1,test_scaffolds
O=C(CSc1ccncc1)OCc1cc(-c2ccccc2F)on1,test_scaffolds
O=C(OCc1cc(-c2cc3ccccc3o2)on1)c1cnccn1,test_scaffolds
O=C(OCc1cc(-c2ccc3c(c2)OCO3)on1)c1ccc[nH]c1=O,test_scaffolds
O=C(OCc1cc(-c2ccc3c(c2)OCCO3)on1)c1ccccn1,test_scaffolds
Cc1ccc(-c2nnc(NC(=O)c3cc(C)oc3C)o2)c(C)c1,test_scaffolds
COc1ccccc1NC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
O=S(=O)(CCC(O)c1ccccc1)c1ccccc1,test_scaffolds
Cc1ccc(C)c(-c2nnc(NC(=O)c3cc(C)oc3C)o2)c1,test_scaffolds
Cc1cc2c(cnc3ncnn32)c(=O)n1NC(=O)c1cccnc1,test_scaffolds
O=c1c2cnc3ncnn3c2ccn1-c1ccncc1,test_scaffolds
O=C(OCc1cc(-c2ccco2)on1)c1ccc(=O)oc1,test_scaffolds
O=C(CSc1ncccn1)OCc1cc(-c2ccco2)on1,test_scaffolds
CCCNC(=O)CSc1nc(=O)[nH]c2c1CCC2,test_scaffolds
CC(C)N(C(=O)CSc1nc(=O)[nH]c2c1CCC2)C(C)C,test_scaffolds
CC(C)NC(=O)CSc1nc(=O)[nH]c2c1CCC2,test_scaffolds
CCNC(=O)CSc1nc(=O)[nH]c2c1CCC2,test_scaffolds
CCN(CC)C(=O)CSc1nc(=O)[nH]c2c1CCC2,test_scaffolds
C=CCNC(=O)CSc1nc(=O)[nH]c2c1CCC2,test_scaffolds
CC(C)(C)NC(=O)CSc1nc(=O)[nH]c2c1CCC2,test_scaffolds
COCCNC(=O)CSc1nc(=O)[nH]c2c1CCC2,test_scaffolds
CC(CCc1ccccc1)NC1N=C(Cl)N=C2N=CN=C21,test_scaffolds
O=C(Cn1nc(-c2ccco2)ccc1=O)N1CCOCC1,test_scaffolds
O=c1ccc(-c2ccccc2)nn1CCC1OCCO1,test_scaffolds
CCCCOC(=O)C1=C(C)NC(=O)NC1c1ccsc1,test_scaffolds
CS(=O)(=O)N1CCC(NC(=O)c2ccco2)CC1,test_scaffolds
CC(=O)N1CCc2c(sc(NC(=O)c3cnccn3)c2C#N)C1,test_scaffolds
CC(=O)N1CCc2c(sc(NC(=O)c3cnccn3)c2C(N)=O)C1,test_scaffolds
Cc1nc2sc(SCC(=O)c3cccs3)cc2c(=O)n1C,test_scaffolds
CCOC(=O)c1nc(-c2cccc(C(F)(F)F)c2)cs1,test_scaffolds
CCCn1nc(-c2ccc3c(c2)OCO3)ccc1=O,test_scaffolds
NC(=O)c1ccsc1NC(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CNC(=O)c1ccsc1NC(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CC(C)CCn1ccc2nc3ccn(CCO)c(=O)c3cc2c1=O,test_scaffolds
COCCn1ccc2nc3ccn(CCO)c(=O)c3cc2c1=O,test_scaffolds
COCCCn1ccc2nc3ccn(CCO)c(=O)c3cc2c1=O,test_scaffolds
O=c1c2cc3c(=O)n(C4CCCCC4)ccc3nc2ccn1CCO,test_scaffolds
CC(C)n1ccc2nc3ccn(CCO)c(=O)c3cc2c1=O,test_scaffolds
COCCCn1ccc2nc3ccn(C(C)C)c(=O)c3cc2c1=O,test_scaffolds
COCCn1ccc2nc3ccn(C(C)C)c(=O)c3cc2c1=O,test_scaffolds
O=C1CCCc2c1cnc1nc(NCc3ccccc3)[nH]c(=O)c21,test_scaffolds
O=C1CCCc2c1cnc1nc(NCCN3CCOCC3)[nH]c(=O)c21,test_scaffolds
CCOC(=O)c1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
COCCn1c(=NC(=O)c2sc(C)nc2C)sc2ccccc21,test_scaffolds
CCNC(=O)CSc1nc(=O)n(CCCO)c2c1CCC2,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccc(C(N)=O)cc2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2cccc(C(=O)NC)c2)CC1,test_scaffolds
Cc1ccc2c(c1)N(S(C)(=O)=O)CC(C(=O)NC1CCCC1)O2,test_scaffolds
CS(=O)(=O)N1CCC(C(=O)NC2CCCC2)Oc2ccccc21,test_scaffolds
O=C(NC1CCCCC1)c1ccc(Cn2ccnc2)cc1,test_scaffolds
CCN(CC)C(=O)c1ccc(CN2CCc3ccccc3C2)cc1,test_scaffolds
O=C(NCc1ccccc1)c1ccc(Cn2ccnc2)cc1,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc(S(C)(=O)=O)cc1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1,test_scaffolds
CSc1ccccc1NC(=O)c1snnc1C,test_scaffolds
Cc1nnsc1C(=O)Nc1ccccc1S(C)(=O)=O,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)c1cc(-c2ccccc2)on1,test_scaffolds
Cc1ccccc1CNC(=O)c1ccc(Cn2ccnc2)cc1,test_scaffolds
Cc1ccc(CNC(=O)c2ccc(Cn3ccnc3)cc2)cc1,test_scaffolds
O=C(NC1CCCCCC1)c1ccc(Cn2ccnc2)cc1,test_scaffolds
Cn1nccc1-c1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)o1,test_scaffolds
Cn1nccc1-c1nnc(NC(=O)c2cccs2)o1,test_scaffolds
CC(C)n1nccc1-c1nnc(NC(=O)c2cccs2)o1,test_scaffolds
Cc1cc(-c2nnc(NC(=O)C34CC5CC(CC(C5)C3)C4)o2)n(C)n1,test_scaffolds
C#CCn1c(=NC(=O)c2cnccn2)sc2cc3c(cc21)OCO3,test_scaffolds
CCOC(=O)C1(Cc2ccccc2)CCCCC1=O,test_scaffolds
Cn1nc2c(c1NC(=O)c1ccc(F)cc1F)CCC2,test_scaffolds
Cc1cc(C)cc(C(=O)Nc2c3c(nn2C)CCC3)c1,test_scaffolds
CCOc1ccc(C(=O)Nc2c3c(nn2C)CCC3)cc1OCC,test_scaffolds
O=C(C1CCCCC1)N1CCN(Cc2nc(C3CC3)cs2)CC1,test_scaffolds
CC(Sc1nc(CC(=O)NC2CC2)cc(=O)[nH]1)c1ccccc1,test_scaffolds
CCc1nnc(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1,test_scaffolds
CCc1nnc(C2CCN(C(=O)c3ccccc3)CC2)s1,test_scaffolds
CCc1nnc(C2CCN(C(=O)c3ccc(C)cc3)CC2)s1,test_scaffolds
O=C(NCCOc1ccccc1)Nc1ccc(F)c(F)c1,test_scaffolds
O=C(NCCOc1ccccc1)Nc1cc(F)ccc1F,test_scaffolds
COc1cc(NC(=O)NCCOc2ccccc2)cc(OC)c1,test_scaffolds
COc1cccc(NC(=O)NCCOc2ccccc2)c1OC,test_scaffolds
COc1ccc(NC(=O)NCCOc2ccccc2)cc1OC,test_scaffolds
COc1cccc(NC(=O)NCCOc2ccc(F)cc2)c1,test_scaffolds
O=C(NCCOc1ccc(F)cc1)Nc1cccc(F)c1,test_scaffolds
COc1ccc(NC(=O)NCCOc2ccc(F)cc2)c(OC)c1,test_scaffolds
COc1cc(NC(=O)NCCOc2ccc(F)cc2)cc(OC)c1,test_scaffolds
COc1ccc(NC(=O)NCCOc2ccc(F)cc2)cc1OC,test_scaffolds
O=C(C1CCCC1)N1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1,test_scaffolds
CC(C)(C)CC(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
CCS(=O)(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
CS(=O)(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
CN(C)S(=O)(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
CC(C)S(=O)(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
CC(C)NC(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
CC1Cc2c(NC(=O)CC3CCCC3)nn(C)c2NC1=O,test_scaffolds
O=C(NCc1ccccn1)c1csc(-c2cc3ccccc3[nH]2)n1,test_scaffolds
O=C(NCCn1cncn1)c1csc(-c2cc3ccccc3[nH]2)n1,test_scaffolds
O=C(Nc1ccncc1)c1csc(-c2cc3ccccc3[nH]2)n1,test_scaffolds
Cn1c(-c2nc(C(=O)NCc3ccccn3)cs2)cc2ccccc21,test_scaffolds
CCn1c(-c2nc(C(=O)Nc3ccncc3)cs2)cc2ccccc21,test_scaffolds
CC(C)(C)c1noc(C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)n1,test_scaffolds
O=C(Cc1csc(-n2cccc2)n1)Nc1cccc2ncccc12,test_scaffolds
O=C(CSc1cc(N2CCOCC2)ncn1)N1CCCCC1,test_scaffolds
CC1CCN(C(=O)CSc2cc(N3CCOCC3)ncn2)CC1,test_scaffolds
Cc1ccccc1CSc1cc(N2CCOCC2)ncn1,test_scaffolds
COc1ccc(CSc2cc(N3CCOCC3)ncn2)cc1,test_scaffolds
CCSc1cc(N2CC(C)OC(C)C2)ncn1,test_scaffolds
CC1CN(c2cc(SCC(N)=O)ncn2)CC(C)O1,test_scaffolds
COc1ccc(CSc2cc(N3CC(C)OC(C)C3)ncn2)cc1,test_scaffolds
COC(=O)c1ccc(CSc2cc(N3CCCCC3)ncn2)o1,test_scaffolds
O=C(CSc1cc(N2CCCCC2)ncn1)NCC1CCCO1,test_scaffolds
CC1CCc2cc(F)ccc2N1C(=O)Cn1ncccc1=O,test_scaffolds
CCNC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CCNC(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1,test_scaffolds
COCCNC(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1,test_scaffolds
CC(C)NC(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCNC(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
C=CCNC(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CC(C)(C)NC(=O)Nc1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
COc1ccc(OC)c(-c2csc(NC(=O)NC(C)(C)C)n2)c1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3cccc(F)c3)o2)c(C)o1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3F)o2)c(C)o1,test_scaffolds
Cc1cc(C(=O)NC(C)Cc2cccs2)c(C)o1,test_scaffolds
COC(=O)c1ccc(C(=O)NC(C)Cc2cccs2)cc1,test_scaffolds
CCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,test_scaffolds
O=C(CC1CCCCC1)Nc1cccc(N2CCCS2(=O)=O)c1,test_scaffolds
Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CC(=O)N1CCc2ccc(NC(=O)NCCc3ccccc3)cc2C1,test_scaffolds
O=C(CC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,test_scaffolds
N#Cc1cccc(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)c1,test_scaffolds
O=C(Cc1ccc(NC(=O)c2ccno2)cc1)NCc1cccs1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1,test_scaffolds
Brc1ccc(CNc2ncccn2)cc1,test_scaffolds
O=c1ccn(-c2ccccc2)nc1-n1nnc2ccccc21,test_scaffolds
O=c1[nH]cc(-c2ccccc2C(F)(F)F)c(=O)[nH]1,test_scaffolds
COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccccc1Cl,test_scaffolds
CCOc1cc2c(Cl)c(C#N)cnc2cc1OC,test_scaffolds
C=CCC1(OC)CC2(CCCO2)CC2(CCCO2)C1,test_scaffolds
Nc1c(C(=O)c2ccccn2)sc2ccccc12,test_scaffolds
CCOC(=O)C1CN(C)CCN1Cc1ccccc1,test_scaffolds
CCOc1cc2ncc(C#N)c(Cl)c2cc1OC,test_scaffolds
C1CC2(C1)OC1(CCCO1)C1(CCC1)OC21CCCO1,test_scaffolds
C#CCn1c(=O)[nH]c(N)c(NC(=O)c2ccc3ccccc3c2)c1=O,test_scaffolds
C#CCn1c(=O)c(NC(=O)c2ccc3ccccc3c2)c(N)n(C)c1=O,test_scaffolds
O=C(NC1=Nc2ccccc2CC1)c1cccnc1,test_scaffolds
O=C(NC1CC1)c1ccc(Cc2ccccc2)cc1,test_scaffolds
Nc1ccc2[nH]nc(C(=O)Nc3ccncc3)c2c1,test_scaffolds
O=C(NC1COc2ccccc2C1)c1ccccc1,test_scaffolds
COCCc1nnc(-n2cnc(C(N)=O)n2)s1,test_scaffolds
NC(=O)c1ccc2c(c1)nnn2-c1ccc(O)cc1,test_scaffolds
O=C(NC1CC2CCC1C2)C1(c2ccccc2)CC1,test_scaffolds
Cc1cc(=O)c(O)c(C(=O)Nc2ccccc2)n1C,test_scaffolds
Cc1cc(C)c(NC(=O)c2c(C)noc2N)c(C)c1,test_scaffolds
NC(=O)c1ccccc1NC(=O)C1CCC(=O)CC1,test_scaffolds
COC(=O)Cc1ccc2cccc(OC(C)C)c2n1,test_scaffolds
COc1ccc(-n2ccc(=O)c(-n3nnc4ccccc43)n2)cc1,test_scaffolds
CC(NC(=O)C1CCCCN1C(=O)c1ccccc1)c1ccccc1,test_scaffolds
CC1(C)CC(c2ccccc2)C(=O)C(C)(C)C1(O)O,test_scaffolds
CCOc1cccc(-c2ccc3c(c2)NC(=O)C3)c1,test_scaffolds
COC(=O)c1cccc2c1C(=O)C(C(C)(C)O)CC2,test_scaffolds
Nc1ccc2ccc(NCc3ccccc3)nc2n1,test_scaffolds
COc1cc2c(=O)n(N)c(-c3ccccc3)nc2c(OC)c1OC,test_scaffolds
COc1cccc2c(=O)n(N)c(-c3ccccc3)nc12,test_scaffolds
CC(=O)Nn1c(-c2ccccc2)nc2c(O)cc(O)cc2c1=O,test_scaffolds
COc1cccc2c(=O)n3c(nc12)CCC3c1ccccc1,test_scaffolds
Cn1c(=O)c2[nH]c(=O)c(NC3CCCCC3)nc2n(C)c1=O,test_scaffolds
Cn1c2c(c(=O)n(C)c1=O)NC(=O)C(c1ccccc1)N2,test_scaffolds
CCCCC(=O)Nc1c(N)n(CC2CC2)c(=O)n(C)c1=O,test_scaffolds
CC(=O)N1c2ccccc2N2CCn3c2c1c(=O)n(C)c3=O,test_scaffolds
Cn1c(N)c(NC(=O)c2cccnc2)c(=O)n(C)c1=O,test_scaffolds
COC(=O)c1c(NC(C)(C)C)oc(-c2ccco2)c1C(=O)OC,test_scaffolds
CCOC(=O)C(C)Sc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
NC(=O)Nn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O,test_scaffolds
O=C(Nc1cccc2cccnc12)c1cc2ccccc2cn1,test_scaffolds
O=c1oc(-c2ccccc2)c2n1CCc1cc3c(cc1-2)OCO3,test_scaffolds
CC1CC(=O)Nc2nnc(-c3ccc(OC(F)F)cc3)n21,test_scaffolds
COC(=O)c1cc(OC)c(OC)cc1-c1cccc2c1NCC2,test_scaffolds
OCc1cc2cc(OCc3ccccc3)ccc2[nH]1,test_scaffolds
O=C(c1ccccc1)c1cc(Cl)ccc1-n1cnnc1CO,test_scaffolds
Cc1nncn1-c1ccc(Cl)cc1C(=O)c1ccccc1,test_scaffolds
O=C(c1ccccc1)c1cc(Cl)ccc1-n1cnnc1,test_scaffolds
O=C(c1ccc(Br)cc1)N1CCCC1c1ccccn1,test_scaffolds
CN(C)c1noc(C(F)(F)F)c1NC(=O)c1ccccc1,test_scaffolds
Cc1cc(C)c2c(n1)SC(c1nc3ccccc3[nH]1)C2N,test_scaffolds
O=C1N=C(c2ccc(C(F)(F)F)cc2)N=C2c3ccccc3OC12,test_scaffolds
O=C1NC2=CC3=C4CCCCC4=NC3C=C2C1(O)C(F)(F)F,test_scaffolds
Nn1c(CN2CCOCC2)nc2ccccc2c1=O,test_scaffolds
CCOC(=O)Cc1nc2ccccc2n1-c1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)NC2C=C(c3ccncc3)C=NC2=O)cc1,test_scaffolds
CCOC(=O)c1cc2c(nc1C)C=CC1N=C(C)C(C)=C21,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)OCc1nc2ccccc2s1,test_scaffolds
CNC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
CSc1nc(N)c(-c2cc(C)ccc2N)c(=O)[nH]1,test_scaffolds
COc1ccc(-c2nc3c(OC)c(OC)c(OC)cc3c(=O)[nH]2)cc1,test_scaffolds
N#CCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,test_scaffolds
CCOC(=O)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CN1C(=O)Oc2ccc(Br)cc2C1O,test_scaffolds
CCOC(=O)C(O)(c1cccs1)c1cccs1,test_scaffolds
Cn1c2ccc(Cl)cc2c(=O)n2nc(C#N)cc12,test_scaffolds
COc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,test_scaffolds
Cc1ccc(-c2cc(-c3ccccc3)nc(N)n2)s1,test_scaffolds
COc1ccc(-c2cc(-c3cccs3)nc(N)n2)cc1,test_scaffolds
O=c1oc(=O)n(-c2ccccc2)c2nc(-c3ccccc3)ncc12,test_scaffolds
Cn1c(=O)c(CNCCN2CCOCC2)cc2ccccc21,test_scaffolds
CCn1c(=O)c(CNCCN2CCOCC2)cc2ccccc21,test_scaffolds
COC(=O)c1nc2ccccc2c(OC)c1Br,test_scaffolds
N#CC1C(=O)N=C2C(=C1c1cccs1)CCc1ccccc12,test_scaffolds
Cc1ccc(S(=O)(=O)N2CC(O)CC2C(C)(C)O)cc1,test_scaffolds
O=S1(=O)c2ccccc2-c2cc3cc(F)c(F)cc3cc21,test_scaffolds
CCOC(=O)C1CNc2cc3c(cc2C1=O)S(=O)(=O)CC3,test_scaffolds
O=C(CCCCCO)c1cc2c3c(c1)CCN3C(=O)CC2,test_scaffolds
Cc1ccc(S(=O)(=O)N2CC(O)CC2O)cc1,test_scaffolds
COC(=O)N1CCC23C=CC(O)CC2Oc2c(OC)ccc(c23)C1,test_scaffolds
C=CCOC(=O)N1CCC23C=CC(O)CC2Oc2c(O)ccc(c23)C1,test_scaffolds
Cc1nc(C)nc(-c2ccc(Br)cc2)n1,test_scaffolds
COc1ccc2c3c1OC1CC(O)C=CC31CCN(C(N)=O)C2,test_scaffolds
Nc1c(Oc2ccc(F)c(F)c2)sc2c1CCC2=O,test_scaffolds
CCOC(=O)c1sc(N)nc1-c1ccccc1Cl,test_scaffolds
COC(=O)c1cc(OCc2ccc3ccccc3n2)cs1,test_scaffolds
O=C(NCCCN1CC2CC1CO2)c1cc2ccccc2s1,test_scaffolds
COC(=O)C1C(=O)N(C)S(=O)(=O)c2ccsc21,test_scaffolds
COC(=O)Cn1c(=O)[nH]c2scc(C)c2c1=O,test_scaffolds
COC(=O)CN1C(=O)c2ncccc2S1(=O)=O,test_scaffolds
COC(=O)CNS(=O)(=O)c1c(C(=O)OC)sc2ncccc12,test_scaffolds
OCC(O)CCn1cnc2c(N3CCOCC3)nc3ncccc3c21,test_scaffolds
CC1=CC(C)=NC(=O)C1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
Nc1nc(N)nc(-c2cc(Cl)cc(Cl)c2)n1,test_scaffolds
CC1=CC(C)=NC(=O)C1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
Cc1cccc(-c2n[nH]c(Nc3cccc(N)c3)n2)c1,test_scaffolds
Nc1ccccc1Nc1nc(-c2ccccc2)n[nH]1,test_scaffolds
Nc1cccc(Nc2nc(-c3ccccc3)n[nH]2)c1,test_scaffolds
CC1=Nc2c(C#N)cnn2C(=O)C1CCOC(=O)c1cccc(C)c1,test_scaffolds
CCOC(=O)C(C)Sc1nc2c(cc1C#N)CCCC2,test_scaffolds
OC(c1cccc(Br)c1)c1ccns1,test_scaffolds
OC(c1ccc(Br)cc1)c1ccns1,test_scaffolds
CC1CCc2nc(SCC(N)=O)c(C#N)cc2C1,test_scaffolds
CCN(CC)C(=O)c1sc2nc(N)c(C#N)cc2c1N,test_scaffolds
COc1ccc(C2(C)OCCO2)cc1Br,test_scaffolds
O=C1C2=Nc3cc(-c4ccco4)nn3C(=O)C2CN1C1CCCCC1,test_scaffolds
Cc1ncn2c1C(=O)N=C(c1ccc(Cl)cc1Cl)C2,test_scaffolds
Cc1cc2nc(NC3N=CC(O)=N3)nc(C)c2cc1C,test_scaffolds
CC(C)N1CC(CO)C(c2ccccc2)(c2ccccc2)C1=O,test_scaffolds
COc1nc(N)cc(-c2ccc(Cl)cc2)c1C#N,test_scaffolds
CC(C)c1noc(-c2ccc(N(C)C3CCOCC3)nc2)n1,test_scaffolds
Cc1ccccc1-c1noc(-c2ccc(N3CCNC(=O)CC3)nc2)n1,test_scaffolds
Cc1nc(CCNC(=O)C2CN(C)c3ccccc32)cc(=O)[nH]1,test_scaffolds
CN(Cc1ccon1)c1ccc(-c2nc(Cc3ccccc3)no2)cn1,test_scaffolds
COC(=O)C(OC(=O)c1ccc(C)o1)c1ccccc1,test_scaffolds
c1cc(CN2CCOCC2)cc(CN2CCOCC2)c1,test_scaffolds
CC1=NC2(O)c3ccccc3-c3ccccc3C2(O)C1C,test_scaffolds
CC(C)(C)OC(=O)N1CCC2(CC1)OC(=O)Nc1ccccc12,test_scaffolds
CCOc1cc(OC)c2cc(C(=O)CN)ccc2n1,test_scaffolds
O=c1c2cnc(N3CCOCC3)nc2ccn1C1CCCC1,test_scaffolds
N#CCCn1c(=O)c(F)cn(C2CCCO2)c1=O,test_scaffolds
Cc1ccn(CC(=O)N2CCCC(CCC(=O)N3CCCC3)C2)n1,test_scaffolds
COc1ccccc1CN1CC(C2N=CC(c3cccnc3)=N2)CC1=O,test_scaffolds
O=C(Cc1ccccc1)N1CCN(CC2=C3C=CC=CC3N=C2)CC1,test_scaffolds
COCc1nnc(NC(=O)c2ccccc2SC)s1,test_scaffolds
CN1CCN(S(=O)(=O)c2cccc3cnccc23)CC1,test_scaffolds
CC(C)CN1CCN(S(=O)(=O)c2cccc3cnccc23)CC1,test_scaffolds
COc1cc(C(=O)Nc2ccccc2C2(C)CC2)cc(OC)c1OC,test_scaffolds
CCOCc1nnc(NC(=O)c2cccc(Cl)c2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccc(OC)cc2OC)s1,test_scaffolds
CCC(C)c1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1,test_scaffolds
CN(C)c1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
O=C(NCC1=CC=CC2N=CC=C12)C(O)c1ccc(F)cc1,test_scaffolds
N#CC1C(=O)N=C(c2cccs2)C=C1c1ccccc1,test_scaffolds
COc1ccc(C2=CC(c3cccs3)=NC(=O)C2C#N)cc1,test_scaffolds
COC(=O)C1=C(C)NC(c2csc(N3CCOCC3)n2)C1C,test_scaffolds
COc1cccc(OC)c1C(=O)Nc1nnc(C(C)(C)C)s1,test_scaffolds
CCC(C)(C)c1nnc(NC(=O)c2c(OC)cccc2OC)s1,test_scaffolds
O=C(NCC1N=CC=N1)C1CCC(=O)N(CCc2cccc(F)c2)C1,test_scaffolds
CC(C)CCCC1CN(S(=O)(=O)N2CCCCC2)CCO1,test_scaffolds
CC1=NC(=O)C(C#N)C(C)=C1CCC(=O)N(C)Cc1ccc(C)cc1,test_scaffolds
Cc1nc(CCNC(=O)CN2CNc3ccccc32)cc(=O)[nH]1,test_scaffolds
CC(=O)NCCc1nc2cc(NC(=O)C3CCCCC3)ccc2n1C,test_scaffolds
O=C(COc1ccc(NC(=O)c2ccco2)cc1)NCc1ccco1,test_scaffolds
O=C(CC1c2ccccc2CCc2ccccc21)NCC1N=CC=N1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cc(F)ccc3F)CC2=O)cc1,test_scaffolds
OC(COCc1ccccc1Cl)Cn1cnc2ccccc21,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3ccc(C)cc3O)CC2=O)cc1,test_scaffolds
COc1cccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)c1O,test_scaffolds
CCc1[nH]nc2c1CN(C(=O)c1cccc(C3N=CC=N3)c1)CC2,test_scaffolds
COc1ccccc1CN(C)C(=O)COc1ccc2c(c1)OCO2,test_scaffolds
CSc1nnc(SCc2nc(-c3cccs3)no2)s1,test_scaffolds
CC1=NC(=O)C(C#N)C(C)=C1CCC(=O)Nc1ccc(C)cc1,test_scaffolds
O=C(NCCC(=O)N1CCCC1c1cccs1)c1cccs1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(F)c(F)c2)s1,test_scaffolds
CCOc1ccccc1CCC(=O)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c(C)s1,test_scaffolds
O=C(NCCc1ccc(OC(F)F)cc1)C1COc2ccccc2O1,test_scaffolds
Cc1ccc(SCCNC(=O)c2cc(C)no2)cc1,test_scaffolds
CC(C)(C(=O)Nc1cccc(N2CCCC2=O)c1)c1ccccc1,test_scaffolds
COCC1CCN(c2ccc(-c3nc(C4CC4)no3)cn2)C1,test_scaffolds
Cc1cc(C)cc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1,test_scaffolds
Cc1oc(C)c(C(=O)N(C)Cc2ccc3c(c2)OCO3)c1C,test_scaffolds
COC(=O)C1CC2=NC=NC2CN1C(=O)c1cn2cccc(C)c2n1,test_scaffolds
CCc1[nH]c(C(=O)N2CCOC(C)C2)c(C)c1C(=O)OC,test_scaffolds
CCOC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
Cc1ccc(CN2CC(C3N=CC(c4cccnc4)=N3)CC2=O)cc1,test_scaffolds
CC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
Cc1occc1C(=O)NC1CCN(C(=O)Nc2ccccc2)CC1,test_scaffolds
COc1ccc(-c2nnc(SCc3nnc(C)o3)o2)cc1,test_scaffolds
COc1cc(OC)c(C(=O)NC(C2CC2)C2CC2)cc1OC,test_scaffolds
Cc1cc(C(=O)COC(=O)c2c[nH]c3ccccc23)c(C)[nH]1,test_scaffolds
O=C(Nc1nc2ccccc2[nH]1)C1C(=O)N2CCc3cccc(c32)C1O,test_scaffolds
OC1CN(Cc2cccc(-c3ccco3)c2)CCC1N1CCOCC1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cccnc2-n2cncn2)cc1,test_scaffolds
C#Cc1cccc(NC(=O)c2cccnc2-n2cncn2)c1,test_scaffolds
COc1cccc(-c2noc3c2CN(CC2N=CC=N2)CC3)c1,test_scaffolds
Cc1cccc(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
CCOc1ccc(C2CCCN2C(=O)c2cccc3cn[nH]c23)cc1,test_scaffolds
Cn1c(=O)c2c(ncn2Cc2noc(-c3ccsc3)n2)n(C)c1=O,test_scaffolds
c1ccc(-c2nnc(SCc3noc(-c4ccsc4)n3)o2)cc1,test_scaffolds
O=C(OCc1noc(-c2ccsc2)n1)c1ccc(O)cc1O,test_scaffolds
O=C(OCc1noc(-c2ccsc2)n1)C1(c2ccccc2)CCC1,test_scaffolds
CN(C(=O)c1cccc2cn[nH]c12)c1ccccc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cccc3cn[nH]c23)cc1,test_scaffolds
C#Cc1cccc(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CNc1nc(-c2cccc(Br)c2)cs1,test_scaffolds
CN(Cc1ccco1)C(=O)COc1ncnc2sc3c(c12)CCC3,test_scaffolds
CCSc1nnc(SCC(=O)N2CCCCCC2)s1,test_scaffolds
CC(C)CSc1nnc(CN2CCCC2=O)o1,test_scaffolds
CCN(CC)C(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,test_scaffolds
O=C(OCc1cccc(F)c1)c1cccc(-n2cnnn2)c1,test_scaffolds
CCCn1nc(C(=O)OCc2cccc(C#N)c2)ccc1=O,test_scaffolds
O=C(CSc1nc2ccccc2c(=O)n1CCCO)N1CCCC1,test_scaffolds
CC(NC(=O)COc1cccc(C#N)c1)c1cccs1,test_scaffolds
C=CCN1C(=O)C(c2nc3ccccc3c(=O)[nH]2)C(O)c2ccccc21,test_scaffolds
CCCN1C(=O)C(c2nc3ccccc3c(=O)[nH]2)C(O)c2ccccc21,test_scaffolds
CN1C(=O)C(c2nc3ccccc3c(=O)[nH]2)C(O)c2ccccc21,test_scaffolds
CCc1sc(C(=O)OCC(=O)N2CCC(C(N)=O)CC2)cc1C,test_scaffolds
O=C(NC1=CC2=CC=NC2C=C1)c1cccnc1Oc1ccccc1,test_scaffolds
CCCc1nc2c(c3c1COC(C)(C)C3)C1=NC=NC(=O)C1S2,test_scaffolds
CCc1ccccc1NC(=O)CCC1=C(C)C(C#N)C(=O)N=C1C,test_scaffolds
CC(C)Cn1c(SCC(=O)C2=NC=CC2)nnc1-c1ccco1,test_scaffolds
CC1=NC(=O)C(C#N)C(C)=C1CCC(=O)Nc1ccc(C)c(Cl)c1,test_scaffolds
O=C(Cn1nnc(-c2ccc(Br)cc2)n1)C1=NC=CC1,test_scaffolds
CC(OC(=O)C1=C2C(=O)N=CN=C2OC1C)C(=O)NC1CCCCC1,test_scaffolds
COC(=O)C1CC=C(CSc2nc(N)cc(=O)[nH]2)O1,test_scaffolds
O=c1oc(=O)n(Cc2ccccc2)c2ncccc12,test_scaffolds
COc1ccc(C(N)=O)c(OCc2coc(-c3ccccc3)n2)c1,test_scaffolds
O=C(COc1ccc2c(c1)CCC2)NCc1nc2ccccc2[nH]1,test_scaffolds
O=C(Cc1ccc(Cl)cc1Cl)NCc1nc2ccccc2[nH]1,test_scaffolds
CCN1C(=O)C(c2nc3ccccc3c(=O)[nH]2)C(O)c2ccccc21,test_scaffolds
O=C1C2C(=Nc3nncn31)c1ccccc1CC21CCCC1,test_scaffolds
CCOC=C1N=C2c3ccccc3CC3(CCCC3)C2C(=O)N1,test_scaffolds
COc1ccc2oc(C)c(C(=O)NCCN3CCOCC3)c2c1,test_scaffolds
COC=C1N=C2c3ccccc3CC3(CCCC3)C2C(=O)N1,test_scaffolds
O=C1N=C(c2ccccc2)N=C2c3ccccc3OC12,test_scaffolds
CC1=Nc2cc(C)nn2C(=O)C1Cc1ccccc1,test_scaffolds
O=C(CN1CCN(c2ccc(O)cc2)CC1)C1=NC=CC1,test_scaffolds
O=C(CN1CCN(CC2Nc3ccccc3S2)CC1)C1=NC=CC1,test_scaffolds
COC(=O)C1=C(C)C(C(=O)NC2CCCCCC2)=NC1C,test_scaffolds
CC1=NC(=O)C(C#N)C(C)=C1CCC(=O)Nc1cc(F)ccc1C,test_scaffolds
COC(=O)C1=C(C)C(C(=O)OCc2cc(-c3ccco3)on2)=NC1C,test_scaffolds
CC1=NC(=O)C(C#N)C(C)=C1CCC(=O)N(C)Cc1cccc(F)c1,test_scaffolds
O=C(CN1CNc2ccsc2C1=O)C1=NC=CC1,test_scaffolds
COC(=O)C1=C(C)C(C(=O)OCc2nccn2C(F)F)=NC1C,test_scaffolds
COC(=O)C1=C(C)C(C(=O)CSc2nc(C3CC3)n[nH]2)=NC1C,test_scaffolds
COc1ccc(C2CCCCCN2CC(=O)C2=NC=CC2)cc1,test_scaffolds
Cc1cc(C)cc(CSc2nnc(C3=NC=CC3)o2)c1,test_scaffolds
Cc1cccc(CSc2nnc(C3=NC=CC3)o2)c1,test_scaffolds
Cc1ccc(-c2csc3ncn(CC(=O)C4=NC=CC4)c(=O)c23)cc1,test_scaffolds
O=C(CN1CCN(c2ccc(F)cc2)CC1)C1=NC=CC1,test_scaffolds
CC1=NC(=O)C(C#N)C(C)=C1CCC(=O)N(C)CC1CC=CO1,test_scaffolds
COC(=O)c1ccc(CSc2nnc(C3=NC=CC3)o2)cc1,test_scaffolds
COC(=O)c1cccc(CSc2nnc(C3=NC=CC3)o2)c1,test_scaffolds
CC(=O)c1c(C)cc(C)c(CSc2nnc(C3=NC=CC3)o2)c1C,test_scaffolds
Cc1nnc(SCCOc2ccc(Cl)cc2)s1,test_scaffolds
CN(C)CC(=O)n1c(COc2ccccc2)nc2ccccc21,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ccc(F)cc3F)CC2=O)c1,test_scaffolds
CC1Nc2cc(NC(=O)c3ccc4[nH]cnc4c3)ccc2O1,test_scaffolds
COc1ccc(OCCSc2nnc(C)s2)cc1,test_scaffolds
O=S(=O)(c1ccc(N2CCCCC2)nc1)N1CCCCC1,test_scaffolds
O=S(=O)(c1ccc(N2CCCCCC2)nc1)N1CCOCC1,test_scaffolds
CC1Cc2ccccc2N1c1ccc(S(=O)(=O)N2CCCC2)cn1,test_scaffolds
CCOC(=O)C1=C(c2csc(NC3CC3)n2)C(C)=NC1C,test_scaffolds
COC(=O)C1=C(C)C(C(=O)Nc2nc3ccc(F)cc3s2)=NC1C,test_scaffolds
COc1ccc(CSc2nnc(C3=NC=CC3)o2)cc1F,test_scaffolds
CC1=NC(=O)C(C#N)C(C)=C1CCC(=O)NCc1ccc(C)cc1,test_scaffolds
Cc1ccccc1OC(=O)CCn1c(=O)oc2ccccc21,test_scaffolds
Cc1ccc(C)c(OC(=O)CCn2c(=O)oc3ccccc32)c1,test_scaffolds
CCc1cccc(OC(=O)CCn2c(=O)oc3ccccc32)c1,test_scaffolds
CCNc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
Cc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3,test_scaffolds
CCc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCCC3,test_scaffolds
Cc1ccccc1-n1nc(C)c2c1CC(C)(C)CC2O,test_scaffolds
CCOCc1ccc(C(=O)Nc2nc3c(s2)CCCC3)o1,test_scaffolds
COC(=O)C1CCN(C(=O)C23CCC(CC2=O)C3(C)C)CC1,test_scaffolds
CC1CCCCN1C(=O)C12CCC(CC1=O)C2(C)C,test_scaffolds
CC1CCN(C(=O)C23CCC(CC2=O)C3(C)C)CC1,test_scaffolds
CC1(C)C2CCC1(C(=O)N1CCc3ccccc3C1)C(=O)C2,test_scaffolds
Cc1cc(NC(=O)C23CCC(CC2=O)C3(C)C)no1,test_scaffolds
CC1(C)C2CCC1(C(=O)Nc1cccnc1)c1nc(C#N)c(C#N)nc12,test_scaffolds
CCN(CC)C(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,test_scaffolds
O=C(COc1ccc(C(=O)N2CCOCC2)cc1)N1CCOCC1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(OC)c(OC)c1,test_scaffolds
CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(OC)c(OC)c1,test_scaffolds
O=C(NC1CCCC1)c1ccc2nc3c(nc2c1)C1CCC3C1,test_scaffolds
CCCOc1c(Cl)cc(C(=O)Nc2nnc(C)s2)cc1Cl,test_scaffolds
CCSc1nnc(NC(=O)c2ccc(OC)c(Cl)c2)s1,test_scaffolds
CC(C)C(=O)Nc1cccc(OCC(=O)N2CCCCC2)c1,test_scaffolds
CCC(=O)Nc1cccc(OCC(=O)N2CCCCC2)c1,test_scaffolds
CC(C)(C)C(=O)Nc1cccc(OCC(=O)N2CCCCC2)c1,test_scaffolds
c1ccc(-c2nnc(CNc3cccnc3)o2)cc1,test_scaffolds
COc1ccc2c(c1OC)C(=O)OC2NCc1ccc2c(c1)OCO2,test_scaffolds
O=C1OC(NCc2ccc3c(c2)OCO3)c2ccccc21,test_scaffolds
O=C1OC(NCc2cc(Cl)c3c(c2)OCO3)c2ccccc21,test_scaffolds
O=C(NCc1ccccc1)NC1OC(=O)c2ccccc21,test_scaffolds
O=C(NCc1ccc(Cl)cc1)NC1OC(=O)c2ccccc21,test_scaffolds
COc1ccccc1CNC(=O)NC1OC(=O)c2ccccc21,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2)c2cccnc12,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2OC(C)=O)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccccc2OC(C)=O)s1,test_scaffolds
CC(=O)Oc1ccccc1C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
CSc1nnc(NC(=O)c2ccccc2OC(C)=O)s1,test_scaffolds
CCCSc1nnc(NC(=O)c2ccccc2OC(C)=O)s1,test_scaffolds
C=CCSc1nnc(NC(=O)c2ccccc2OC(C)=O)s1,test_scaffolds
CCSc1nnc(NC(=O)c2ccccc2OC(C)=O)s1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCCC2C(N)=O)cc1,test_scaffolds
CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(OCC)cc1,test_scaffolds
Cc1ccccc1N1CC(C(=O)NCCCN2CCOCC2)CC1=O,test_scaffolds
Cc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2C)C1,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)c1,test_scaffolds
COc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2C)C1,test_scaffolds
COc1cccc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)c1,test_scaffolds
CCOc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2C)C1,test_scaffolds
CSc1cccc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)c1,test_scaffolds
Cc1ccccc1N1CC(C(=O)Nc2cccc(Cl)c2)CC1=O,test_scaffolds
Cc1ccccc1N1CC(C(=O)Nc2ccccc2O)CC1=O,test_scaffolds
CCN(C(=O)C1CC(=O)N(c2ccccc2OC)C1)c1ccccc1,test_scaffolds
O=C(Nc1ccccc1O)C1CC(=O)N(c2ccccc2Cl)C1,test_scaffolds
O=C(Nc1ccccc1O)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
O=C(NCCCN1CCOCC1)C1CC(=O)N(c2ccccc2F)C1,test_scaffolds
CCOc1ccccc1N1CC(C(=O)Nc2ccc(O)cc2)CC1=O,test_scaffolds
CCOc1ccccc1N1CC(C(=O)Nc2ccccc2O)CC1=O,test_scaffolds
Cc1cc2oc(NCc3ccccc3)c(-c3ccccn3)c2c(=O)o1,test_scaffolds
Cc1ccccc1C1N=C(N)Nc2nc(=O)c3ccccc3n21,test_scaffolds
CCOC(=O)c1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
CCOC(=O)c1nc(-c2ccccc2OC)cs1,test_scaffolds
CCCSc1nc2sc3c(c2c(=O)n1CC)CCN(C)C3,test_scaffolds
CC(=O)Oc1ccccc1C(=O)Nc1nc2ccccc2[nH]1,test_scaffolds
O=C(CC1Cn2cccc2C1=O)Nc1cccc2ccccc12,test_scaffolds
COC(=O)C1C(C(=O)OC)C2(C)OC1(C)CC2=O,test_scaffolds
CC(=O)N1c2nc(-c3ccccc3)cn2N(C(C)=O)C1c1ccccc1,test_scaffolds
CCc1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
COC(=O)n1c(COc2ccccc2)nc2ccccc21,test_scaffolds
Nc1nc(Cn2cnc3ccccc32)nc(N2CCOCC2)n1,test_scaffolds
Cc1nc2ccccc2n1Cc1nc(N)nc(N2CCOCC2)n1,test_scaffolds
CSc1nnc(CSc2cc(C)nc(N3CCOCC3)n2)o1,test_scaffolds
Cc1cccc(NC(=O)C2=C3c4ccccc4S(=O)(=O)N3CC2)c1,test_scaffolds
N#Cc1nc2n(c1C#N)C(=O)C(NC(=O)c1ccccc1)C=N2,test_scaffolds
COC(=O)C1=C(C)C(C(=O)N2CCN(c3ncccn3)CC2)=NC1C,test_scaffolds
Cc1nc(-c2cccc(NC(=O)OCC(F)(F)F)c2)cs1,test_scaffolds
CCOC(=O)c1sc2ncc(C(=O)OC)cc2c1N,test_scaffolds
CC(C)(C)OC(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(Oc2cnccn2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(COc2ccccn2)CC1,test_scaffolds
Cc1ccnc(OCC2CCN(C(=O)OC(C)(C)C)CC2)c1,test_scaffolds
Cc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nc1,test_scaffolds
Cc1cccnc1OCC1CCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(COc2cnccn2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(Oc2ccncn2)C1,test_scaffolds
Cc1cc(OC2CCN(C(=O)OC(C)(C)C)C2)ncn1,test_scaffolds
CCc1cc(OC2CCN(C(=O)OC(C)(C)C)C2)ncn1,test_scaffolds
CC(C)(C)OC(=O)N1CC(Oc2cnccn2)C1,test_scaffolds
Cc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)cn1,test_scaffolds
Cc1ncccc1OCC1CCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
CCc1cc(OC2CNC(C(=O)OC)C2)ncn1,test_scaffolds
CCOC(=O)c1c(C2CCC2)nn(-c2ccncc2)c1N,test_scaffolds
N#Cc1c(-c2ccco2)nn(-c2ccccc2)c1N,test_scaffolds
Cc1ccccc1-n1nc(-c2ccco2)c(C#N)c1N,test_scaffolds
N#Cc1c(-c2ccco2)nn(-c2ccccc2Cl)c1N,test_scaffolds
N#Cc1c(-c2ccco2)nn(-c2ccccc2Br)c1N,test_scaffolds
COc1ccccc1-n1nc(-c2ccco2)c(C#N)c1N,test_scaffolds
Cc1cccc(-n2nc(-c3ccco3)c(C#N)c2N)c1,test_scaffolds
N#Cc1c(-c2ccco2)nn(-c2cccc(F)c2)c1N,test_scaffolds
N#Cc1c(-c2ccco2)nn(-c2cccc(Cl)c2)c1N,test_scaffolds
N#Cc1c(-c2ccco2)nn(-c2cccc(Br)c2)c1N,test_scaffolds
COc1cccc(-n2nc(-c3ccco3)c(C#N)c2N)c1,test_scaffolds
Cc1ccc(-n2nc(-c3ccco3)c(C#N)c2N)cc1,test_scaffolds
N#Cc1c(-c2ccco2)nn(-c2ccc(Cl)cc2)c1N,test_scaffolds
N#Cc1c(-c2ccco2)nn(-c2ccc(F)cc2)c1N,test_scaffolds
COc1ccc(-n2nc(-c3ccco3)c(C#N)c2N)cc1,test_scaffolds
N#Cc1c(-c2ccco2)nn(-c2cc(F)ccc2F)c1N,test_scaffolds
Cc1ccc(F)cc1-n1nc(-c2ccco2)c(C#N)c1N,test_scaffolds
Cc1ccc(Cl)cc1-n1nc(-c2ccco2)c(C#N)c1N,test_scaffolds
Cc1cc(Cl)cc(-n2nc(-c3ccco3)c(C#N)c2N)c1,test_scaffolds
Cc1cc(F)cc(-n2nc(-c3ccco3)c(C#N)c2N)c1,test_scaffolds
N#Cc1ccc(Br)cc1NCCc1ccncc1,test_scaffolds
N#Cc1ccc(Br)cc1NCc1ccco1,test_scaffolds
CCOC(=O)c1cnc2ccc(NC(C)=O)cc2c1Cl,test_scaffolds
Cc1cnc2c(c1)c(CO)cn2C(=O)OC(C)(C)C,test_scaffolds
Cc1cnc2c(c1)c(C#CCO)cn2C(=O)OC(C)(C)C,test_scaffolds
Cc1cnc2[nH]cc(CNC(=O)OC(C)(C)C)c2c1,test_scaffolds
O=C(Cc1nc(CNc2ccc(Cl)cc2)n[nH]1)NC1CC1,test_scaffolds
Cc1ccc(NCc2n[nH]c(CC(=O)NCc3cccnc3)n2)cc1,test_scaffolds
Cc1ccc(NCc2n[nH]c(CC(=O)NC3CC3)n2)cc1,test_scaffolds
O=C(Cc1nc(-c2cnccn2)n[nH]1)NCc1ccncc1,test_scaffolds
COc1ccc(CNC(=O)Cc2nc(-c3cnccn3)n[nH]2)cc1,test_scaffolds
O=C(Cc1nc(-c2cnccn2)n[nH]1)NCc1ccccc1Cl,test_scaffolds
O=C(Cc1nc(-c2cnccn2)n[nH]1)NCc1ccc(F)cc1,test_scaffolds
O=C(Cn1ccc(=O)c2cc(Cl)ccc21)Nc1nncs1,test_scaffolds
Cc1nnc(NC(=O)Cn2ccc(=O)c3cc(Cl)ccc32)s1,test_scaffolds
O=C(Cn1ccc(=O)c2cc(Cl)ccc21)Nc1ccncc1,test_scaffolds
CCc1nnc(NC(=O)Cn2ccc(=O)c3cc(Cl)ccc32)s1,test_scaffolds
O=C(Cn1ccc(=O)c2cccc(F)c21)Nc1nncs1,test_scaffolds
Cc1nnc(NC(=O)Cn2ccc(=O)c3cccc(F)c32)s1,test_scaffolds
O=C(Cn1ccc(=O)c2cccc(F)c21)Nc1ccncc1,test_scaffolds
CCc1nnc(NC(=O)Cn2ccc(=O)c3cccc(F)c32)s1,test_scaffolds
CC(C)c1nnc(NC(=O)Cn2ccc(=O)c3cccc(F)c32)s1,test_scaffolds
CCCc1nnc(NC(=O)Cn2ccc(=O)c3cccc(F)c32)s1,test_scaffolds
Cc1cc(=O)c2cccc(F)c2n1CC(=O)Nc1nncs1,test_scaffolds
Cc1nnc(NC(=O)Cn2c(C)cc(=O)c3cccc(F)c32)s1,test_scaffolds
Cc1cc(=O)c2cccc(F)c2n1CC(=O)Nc1ccncc1,test_scaffolds
CCc1nnc(NC(=O)Cn2c(C)cc(=O)c3cccc(F)c32)s1,test_scaffolds
CC(=O)c1cnc2c(-c3ccc(Br)cc3)c(C)nn2c1C,test_scaffolds
COc1ccc(-c2c(C)nn3c(C)c(C(C)=O)cnc23)cc1,test_scaffolds
O=C(CCc1ccccc1F)NCCc1ccccn1,test_scaffolds
COc1ccc(NC(=O)NC2CCCCC2)cc1F,test_scaffolds
COCC(=O)Nc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
COCC(=O)Nc1nc(-c2cc(C)c(C)cc2C)c(C)s1,test_scaffolds
CC(C)NC(=O)c1cc2c(ccc3ccccc32)oc1=O,test_scaffolds
O=C(NCCCN1CCCCCC1=O)C1CCCCC1,test_scaffolds
O=C(Cc1ccc2c(c1)OCCO2)Nc1ccncc1,test_scaffolds
CC(=O)NC(CC(=O)NCC1CCCO1)c1ccc(Cl)cc1,test_scaffolds
O=C(CC1C=CCC1)N1CCN(CCOc2ccccc2)CC1,test_scaffolds
CC1Nc2ccc(C(=O)NC3=CC4N=CC=C4C=C3)cc2S1,test_scaffolds
COC(=O)c1ccc(CNC(=O)Cc2ccc(C)cc2)cc1,test_scaffolds
COC(=O)c1ccc(CNC(=O)Cc2cc(C)ccc2OC)cc1,test_scaffolds
Cc1csc(NC(=O)c2ccc3c(c2)SC(n2cccc2)N3)n1,test_scaffolds
COCCCNC(=O)c1nc(-c2cnccn2)no1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1cc(C)no1,test_scaffolds
COCCN(Cc1ccccc1)C(=O)c1ccc2nc(C)c(C)nc2c1,test_scaffolds
O=C(Nc1nc2ccccc2s1)C1CCN(c2ncccn2)CC1,test_scaffolds
O=C(NCCc1nc2ccccc2s1)c1cnn(-c2ccccc2)n1,test_scaffolds
O=C(N=c1ccccn1Cc1ccccc1)C1CC(=O)N(C2CC2)C1,test_scaffolds
COC(=O)c1c(CC(=O)N2CCc3ccccc32)[nH]c(C(C)=O)c1C,test_scaffolds
CCN(CC(=O)Nc1ccc(C)cc1)S(=O)(=O)c1ccccc1,test_scaffolds
CCN(CC(=O)Nc1ccc(F)cc1)S(=O)(=O)c1ccccc1,test_scaffolds
NC(=O)CCSc1nc(-c2ccccc2)cs1,test_scaffolds
COC(=O)CCSc1nnc(Cc2ccccc2)n1C,test_scaffolds
Cc1ccc(CN(C)C(=O)CN2CCc3ccccc3C2)o1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(OC(F)F)c(OC)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2cc(Cl)ccc2OC)CC1,test_scaffolds
CCCn1c(=O)n(CC(=O)N2CCCCCC2)c2ccccc21,test_scaffolds
CSc1nnc(NC(=O)COc2ccccc2C)s1,test_scaffolds
COc1ccc(OCC(=O)Nc2nnc(SC)s2)cc1,test_scaffolds
CSc1nnc(NC(=O)COc2cccc(C)c2)s1,test_scaffolds
CSc1nnc(NC(=O)COc2ccccc2Cl)s1,test_scaffolds
CSc1nnc(NC(=O)COc2c(C)cccc2C)s1,test_scaffolds
CSc1nnc(NC(=O)COc2ccc(Cl)c(C)c2)s1,test_scaffolds
CSc1nnc(NC(=O)COc2cc(C)cc(C)c2)s1,test_scaffolds
CSc1nnc(NC(=O)COc2ccc(C)c(C)c2)s1,test_scaffolds
CSc1nnc(NC(=O)COc2cccc(C)c2C)s1,test_scaffolds
CSc1nnc(NC(=O)COc2ccc(Cl)cc2C)s1,test_scaffolds
CCc1ccc(OCC(=O)Nc2nnc(SC)s2)cc1,test_scaffolds
CCCSc1nnc(NC(=O)COc2ccc(F)cc2)s1,test_scaffolds
COc1ccc(CC(=O)Nc2nc(C3=NC=CC3)cs2)cc1,test_scaffolds
CC1=CCC(CN(C)C(=O)c2n[nH]c3ccccc23)O1,test_scaffolds
CC1=C(C(=O)OC(C)C)C(C)N=C1C(=O)N1CCCC1,test_scaffolds
O=C(NCc1ccc2c(c1)OCCO2)C1Cc2cc(Cl)ccc2O1,test_scaffolds
Cc1nc(NC(=O)Cc2c(C)nn(CC(C)C)c2C)sc1C,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NC(c2ccc(F)cc2)C(C)C)c1,test_scaffolds
Cc1nc(C)c(C(=O)N(C)Cc2ccccc2N2CCCCC2)s1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
O=C(COC(=O)C12CC3CC(CC(Cl)(C3)C1)C2)C1=NC=CC1,test_scaffolds
COC(=O)C1CC=C(CSc2nc(-c3cccs3)n[nH]2)O1,test_scaffolds
CCC1c2ccsc2CCN1C(=O)c1ccc(C)o1,test_scaffolds
O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)C1=NC=CC1,test_scaffolds
CC(=O)N1CCN(Cc2cnn(-c3ccccc3)n2)CC1,test_scaffolds
CC1=C(c2csc(N3CCCC3)n2)CC(C)N1c1nc[nH]n1,test_scaffolds
O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)C1=NC=CC1,test_scaffolds
CCc1nc2ccccc2c(C(=O)OCC(=O)C2=NC=CC2)c1C,test_scaffolds
Cc1c(Cl)cccc1NC(C)C(=O)Nc1sccc1C(N)=O,test_scaffolds
COC(=O)C1=C(C)C(C(=O)Nc2nc3ccccc3s2)=NC1C,test_scaffolds
COc1cccc(-c2nnn(CC(=O)C3=NC=CC3)n2)c1,test_scaffolds
COC(=O)C1=C(C)C(C(=O)N2CCCC2)=NC1C,test_scaffolds
COC(=O)C1=C(C)C(C(=O)OC(C)C(=O)N2CCCC2)=NC1C,test_scaffolds
CC1=C(C(=O)OC(C)C)C(C)N=C1C(=O)OCC(=O)N1CCCC1,test_scaffolds
CCn1c(SCC(=O)C2=NC=CC2)nnc1-c1cccs1,test_scaffolds
O=C(CCSc1ccccc1F)NCc1ccco1,test_scaffolds
COC(=O)C1=C(C)C(c2csc(C)n2)=NC1C,test_scaffolds
Cc1oc(C)c(C(=O)N2CCN(C(=O)C(C)C)CC2)c1C,test_scaffolds
CC(=O)N1CCN(C(=O)c2cc(C)n(Cc3ccccc3)c2C)CC1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3ccccc3n2)on1,test_scaffolds
CCOC(=O)CN(C(=O)CN1CC(C)OC(C)C1)c1ccccc1,test_scaffolds
CC(NC(=O)CNc1ccccc1F)c1ccco1,test_scaffolds
CC(C)(CNC(=O)C1CC=CCC1)N1CCOCC1,test_scaffolds
CCOc1ccc(C2CCCN2C(=O)c2cccc(C#N)c2)cc1,test_scaffolds
O=c1c2ccc(F)cc2ncn1Cc1cc(Cl)c2c(c1)OCCO2,test_scaffolds
O=C(Cn1c(=O)cnc2ccccc21)c1ccc(Cl)cc1,test_scaffolds
COc1ccccc1NC(=O)C1CCN(c2nccc(C)n2)CC1,test_scaffolds
COc1ccc(OC)c2c1CN(Cc1ccccc1)CC2O,test_scaffolds
COc1ccc(NC(=O)CCc2ccc(C3CC3C)o2)cn1,test_scaffolds
Cc1cccc(OCCCNc2ncccc2C#N)c1,test_scaffolds
N#Cc1cccnc1NCCCOc1ccccc1F,test_scaffolds
CC(=O)NCCNC(=O)c1ccccc1SCc1ccco1,test_scaffolds
O=C(NC1CCN(C(=O)c2ccccc2)CC1)C1CC1,test_scaffolds
CCC1c2ccsc2CCN1Cc1cc(C)no1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1ccccc1OCC1CCCO1,test_scaffolds
COc1ccc(C)cc1CC(=O)NC1CCc2ccccc21,test_scaffolds
CCN(CCCNC(=O)C1CC1C)c1ccccc1,test_scaffolds
O=C(CCc1cccc(F)c1)NCCc1ccccn1,test_scaffolds
O=C(c1ccc(O)c(Cl)c1)N1CCN(CCc2ccccc2)CC1,test_scaffolds
O=C(CC1CCCC1)NCc1ccccc1Cn1cccn1,test_scaffolds
COC(=O)c1ccc(CNC(=O)Cc2ccc(C)c(OC)c2)cc1,test_scaffolds
O=C(CCc1ccc2c(c1)OCCO2)Nc1nnc(C2CC2)s1,test_scaffolds
COc1ccc(C(NS(=O)(=O)c2c(C)noc2C)C2CC2)cc1,test_scaffolds
COc1cc(CC(=O)NC2CCc3ccccc32)ccc1C,test_scaffolds
Cc1cc(NC2=NC(=O)CC=C2)n(-c2ccc(Cl)c(Cl)c2)n1,test_scaffolds
Cc1cc(C)c2cc(C(=O)N(Cc3ccccn3)C3CC3)[nH]c2c1,test_scaffolds
CN(C(=O)C1CC(=O)N(c2ccccc2F)C1)C1CCCCCC1,test_scaffolds
Cc1nc2ccccc2n1CC(=O)NC(c1cccs1)C(C)C,test_scaffolds
N#CCSc1nnnn1CCc1cccs1,test_scaffolds
CCCC(C)NC(=O)Nc1cccc2ncccc12,test_scaffolds
CC1CCCCC1NC(=O)Nc1ccc(-n2cnnn2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NC2CCCCC2C)c1,test_scaffolds
CC(C)OCCCNC(=O)Nc1cccc2cccnc12,test_scaffolds
CC(C)OCCCNC(=O)Nc1cccc2ncccc12,test_scaffolds
COc1ccc(NC(=O)NCCc2ccccc2C)cc1OC,test_scaffolds
CC1CCC(NC(=O)NC(C)c2ccc(-n3ccnc3)cc2)CC1,test_scaffolds
Cc1cc(CSc2nnc(C(C)C)n2C2CC2)on1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)N(C)Cc1cccnc1,test_scaffolds
O=C(NCCCOCc1ccco1)c1ccc(Cl)cc1F,test_scaffolds
Cc1ccc(C(C)(C)C)cc1Sc1c(C#N)c(=O)n(C)c(=O)n1C,test_scaffolds
Fc1cccc(CCNc2ccc3nnc(C(F)(F)F)n3n2)c1,test_scaffolds
CC(Oc1ccccc1)C(=O)N1CCC(NS(C)(=O)=O)CC1,test_scaffolds
Cc1ccc(C)c(OCC(=O)N2CCC(NS(C)(=O)=O)CC2)c1,test_scaffolds
CS(=O)(=O)c1ccc(Cl)c(C(=O)OC2CCCCNC2=O)c1,test_scaffolds
NC(=O)c1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)COCC(F)(F)F)n2)cc1,test_scaffolds
O=C(COCC(F)(F)F)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
Cc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1-n1cccc1,test_scaffolds
CC1CN(C(=O)C(NC(=O)C2CCCCC2)C(C)C)CC(C)O1,test_scaffolds
O=C(NCC(F)(F)F)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
c1ccc(-c2cnc(CN3CCc4sccc4C3)o2)cc1,test_scaffolds
O=C(COC(=O)C12CC3CC(CC(O)(C3)C1)C2)C1=NC=CC1,test_scaffolds
NC(=O)c1ccc(C(=O)N2CCCC2c2ccccc2)cc1,test_scaffolds
O=C(Nc1ccc(N2CCCCC2)nc1)C1COc2ccccc2O1,test_scaffolds
O=C(Cc1cccc2cccnc12)NCc1ccco1,test_scaffolds
CN(C(=O)Cc1cccc2cccnc12)C1CCCC1,test_scaffolds
Cn1c(=O)n(CC(=O)NCC2(c3ccccc3)CCC2)c2ccccc21,test_scaffolds
COc1ccc(OC(C)C(=O)Nc2ccnn2C2CCCC2)cc1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2ccc(N(C)C)cc2)c1,test_scaffolds
CC1CCCN(S(=O)(=O)N2CCCCCC2)C1,test_scaffolds
O=C(NCc1ccc2c(c1)OCCO2)c1sccc1-n1cccc1,test_scaffolds
CC(C)C(=O)Nc1ccc(CNc2ncccn2)cc1,test_scaffolds
O=S(=O)(NC1CCCc2ccccc21)N1CCOCC1,test_scaffolds
CC(NS(=O)(=O)N1CCOCC1)c1cc2ccccc2o1,test_scaffolds
Cc1sc(-c2ccco2)nc1-c1ccc2c(c1)NC(=O)CO2,test_scaffolds
COCC(C)NC(=O)c1c(-n2cccc2)sc(C)c1C,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2sccc2C)cc1OC,test_scaffolds
O=C(CNC(=O)C1(c2ccc(Br)cc2)CC1)NC1CC1,test_scaffolds
CC(C)CC(CNC(=O)c1cc(-c2ccco2)on1)N1CCOCC1,test_scaffolds
COc1ccc2oc(C(=O)NCCN3CC(C)OC(C)C3)c(C)c2c1,test_scaffolds
CCc1noc(CSc2ccc3ccccc3n2)n1,test_scaffolds
COc1ccc(CC(=O)Nc2cccc(C#Cc3ccccn3)c2)cc1,test_scaffolds
CN(C(=O)Cc1cccs1)C1CCc2ccccc21,test_scaffolds
CN(C(=O)Cc1ccc(F)cc1)C1CCc2ccccc21,test_scaffolds
CCc1nc(CN2CCN(C(=O)N3CCCCC3)CC2)cs1,test_scaffolds
COc1cc(CNC(=O)Cc2cccs2)ccn1,test_scaffolds
CCOCCCNC(=O)c1sccc1-n1cccc1,test_scaffolds
CC(=O)Nc1cccc(NCC(=O)NC2(C#N)CCCCCC2)c1,test_scaffolds
Cc1ccoc1C(=O)N(C)c1nc2ccccc2o1,test_scaffolds
COC(=O)CCC(=O)Nc1ccc2ccccc2n1,test_scaffolds
O=C(Cn1ccccc1=O)Nc1ccc(N2CCOCC2)cn1,test_scaffolds
Clc1cccnc1SCc1nnc(-c2ccco2)o1,test_scaffolds
CC(C)(C)c1ccc(OCCNC(=O)c2cnn3cccnc23)cc1,test_scaffolds
C#CCN1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1,test_scaffolds
COc1ccc(OC)c(CNS(=O)(=O)N2CC(C)OC(C)C2)c1,test_scaffolds
O=C(c1ccc(CSc2ccccn2)cc1)N1CCCC1,test_scaffolds
Cc1cccc(C(=O)Nc2ccn(-c3ccccc3)n2)n1,test_scaffolds
CC1CN(Cc2noc(-c3ccc(Cl)cc3)n2)CC(C)O1,test_scaffolds
Cc1cccc(-n2ncc(C(=O)NCCc3ccco3)c2C)c1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2cccnc2-n2cccn2)o1,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CC=C(c2c[nH]c3ncccc23)CC1,test_scaffolds
CCCC(C)NS(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
Cc1cccc(OCCCNS(=O)(=O)N2CCC(C)CC2)c1,test_scaffolds
COc1cccc(N2CC(C(=O)N(C)Cc3ccsc3)CC2=O)c1,test_scaffolds
O=S(=O)(c1ccc(F)cc1F)N(Cc1ccco1)C1CC1,test_scaffolds
O=S(=O)(c1ccc(F)c(F)c1)N(Cc1ccco1)C1CC1,test_scaffolds
O=S(=O)(c1cc(F)ccc1F)N(Cc1ccco1)C1CC1,test_scaffolds
O=S(=O)(c1cc(F)cc(F)c1)N(Cc1ccco1)C1CC1,test_scaffolds
O=S(=O)(c1ccc(F)cc1Cl)N(Cc1ccco1)C1CC1,test_scaffolds
CC(C)c1noc(C(C)Sc2nccn2C2CC2)n1,test_scaffolds
CC1CN(C(=O)c2cnn(-c3ccccc3)c2C2CC2)CC(C)O1,test_scaffolds
O=C(c1ccccc1Cl)N(Cc1ccco1)C1CC1,test_scaffolds
O=C(c1ccc(Cl)cc1)N(Cc1ccco1)C1CC1,test_scaffolds
Cc1ccc(C(=O)N(Cc2ccco2)C2CC2)cc1C,test_scaffolds
Cc1c(C(=O)N(Cc2ccco2)C2CC2)[nH]c2c1C(=O)CC(C)(C)C2,test_scaffolds
O=C1CCc2cc(C(=O)NCCC3CCCC3)ccc2N1,test_scaffolds
FC(F)(F)c1nnc2ccc(NCCC3CCCC3)nn12,test_scaffolds
CC(C)CCNC(=O)CN1CCN(S(=O)(=O)N2CCCC2)CC1,test_scaffolds
CC(NC(=O)Nc1cccc(Cl)c1)C1CCCO1,test_scaffolds
O=C(NCCCN1CCCCCC1=O)NCCc1cccc(F)c1,test_scaffolds
O=C(CCc1ccccc1F)N1CCC2(CC1)OCCO2,test_scaffolds
O=C(CCc1cccc(F)c1)N1CCC2(CC1)OCCO2,test_scaffolds
CC(C)OCc1ccccc1CNC(=O)c1cccn1C,test_scaffolds
N#Cc1ccc(C(=O)N2CCCC2c2ccc(Cl)cc2)cc1,test_scaffolds
CCc1c(C(=O)Nc2cccc3cccnc23)cnn1-c1ccccc1,test_scaffolds
CC(C)N1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)c2cccn2C)cc1,test_scaffolds
COCc1ccccc1CNC(=O)c1cccn1C,test_scaffolds
Cc1ccsc1CNC(=O)CCOc1cccc(F)c1,test_scaffolds
O=C(CSc1nccn1C1CC1)c1ccccc1,test_scaffolds
CCc1noc(C(C)N2CCN(C(=O)c3ccoc3)CC2)n1,test_scaffolds
CC1CN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)C(C)CO1,test_scaffolds
CC1CN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)C(C)CO1,test_scaffolds
CC(C)CN(C1CC1)S(=O)(=O)N(C)C1CCCCC1,test_scaffolds
CC(NS(=O)(=O)N1CCOCC1)c1cccc(Br)c1,test_scaffolds
Cc1ccc(-c2noc(CN3CC(C)OCC3C)n2)cc1F,test_scaffolds
CC1CN(Cc2noc(-c3ccc(Cl)cc3)n2)C(C)CO1,test_scaffolds
CCOCc1ccc(CNC(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
CC(C)CN1CC(C(=O)Nc2ccc(N3CCCCC3)nc2)CC1=O,test_scaffolds
CCN(C(=O)CCn1c(C)nc2ccccc2c1=O)c1ccccc1,test_scaffolds
CCOCc1ccccc1CNC(=O)Cc1ccccc1C,test_scaffolds
CCOCc1ccccc1CNS(=O)(=O)N1CC(C)OC(C)C1,test_scaffolds
O=c1cc(CN2CCOc3ccccc32)nc2ccc(Cl)cn12,test_scaffolds
Cc1cnc(NC(=O)CSc2cccs2)s1,test_scaffolds
CCCc1cc(C(=O)N(C)Cc2cc(C)on2)sc1C,test_scaffolds
COc1ccc(CCNC(=O)c2cnn(-c3ccccn3)c2C)cc1,test_scaffolds
COc1ccccc1CNC(=O)c1cnn(-c2ccccn2)c1C,test_scaffolds
O=C(CCC1CCCO1)Nc1nc(-c2ccc3c(c2)OCO3)cs1,test_scaffolds
CCCC(NC(=O)C1CCCN(C(=O)C(C)C)C1)c1ccccc1,test_scaffolds
COc1cc2nc(NC(=O)CCC3CCCO3)sc2cc1OC,test_scaffolds
CC(C)N1CC(C(=O)Nc2ccc(N3CCCCC3)nc2)CC1=O,test_scaffolds
O=C(CCOc1ccccc1Cl)NCC(=O)N1CCCC1,test_scaffolds
CC(C)C(=O)N1CCCC(C(=O)NCC2CCCc3ccccc32)C1,test_scaffolds
Cc1nn(CC(C)C)c2sc(C(=O)NC(C)C3CCCO3)cc12,test_scaffolds
O=C(NCC1CCCCC1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
CC(C)(Cn1c(=O)[nH]c2ccccc2c1=O)c1ccccc1,test_scaffolds
CC(Cc1cccs1)NC(=O)C(C)n1cncn1,test_scaffolds
CC1(C)Cc2cccc(OCCNC(=O)c3cccnc3)c2O1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(c2)CCC3)ccc1-n1cnnn1,test_scaffolds
Cc1ccc(C(=O)NCCNc2ccc(C(F)(F)F)cn2)s1,test_scaffolds
Cc1ccsc1C(=O)NCCNc1ccc(C(F)(F)F)cn1,test_scaffolds
Cc1ccn2cc(C(=O)Nc3ccc4[nH]c(C)cc4c3)nc2c1,test_scaffolds
COCc1ccc(CNC(=O)c2cc(Cl)cn2C)cc1,test_scaffolds
O=C(Nc1ccc2oc(C3CC3)nc2c1)c1cc(Cl)ccn1,test_scaffolds
CCc1ccc(C(=O)Nc2cnc(-c3ccccc3)nc2)o1,test_scaffolds
CCc1ccc(C(=O)NCc2cccnc2OC)o1,test_scaffolds
O=C(Nc1cccc(N2CCCCC2=O)c1)c1cc(F)ccc1F,test_scaffolds
O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccc(Cl)cc1F,test_scaffolds
O=C(Nc1cccc(N2CCCCC2=O)c1)c1cc(Cl)ccc1F,test_scaffolds
CN(Cc1cccnc1)C(=O)c1cc(-c2cccc(Cl)c2)[nH]n1,test_scaffolds
CCCCn1nnnc1CN1C(=O)c2cccc3cccc1c23,test_scaffolds
Cc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccncc1)C1CC1,test_scaffolds
COc1cccc(NC(=O)NCC(O)c2ccccc2F)c1,test_scaffolds
Cc1ccc(NC(=O)NCC(O)c2ccccc2F)cc1Cl,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1ccc(F)cc1F,test_scaffolds
Cc1ccc(NC(=O)NCC(O)c2ccccc2F)cc1,test_scaffolds
CC(Cc1ccco1)NC(=O)NC(C)c1ccc2c(c1)OCCO2,test_scaffolds
CN(Cc1cccnc1)C(=O)CCc1nc(-c2cccnc2)no1,test_scaffolds
Cc1ccc(C(C)NC(=O)CSc2cccs2)o1,test_scaffolds
N#Cc1cn(C2CC2)c(=O)n(CCOc2ccc3ccccc3c2)c1=O,test_scaffolds
CN(C)S(=O)(=O)c1ccc(C(=O)OCc2ccc(Cl)cc2)o1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(C(=O)N2CCc3sccc3C2)o1,test_scaffolds
COCCOc1ccc(NC(=O)c2cc(C)no2)cn1,test_scaffolds
COCCOc1ccc(NC(=O)c2cnn(C)c2C)cn1,test_scaffolds
Cc1cc(NC(=O)CCNC(=O)c2cccs2)n(C)n1,test_scaffolds
Cc1cc(C)n(-c2ccccc2NC(=O)c2cccc(C#N)c2)n1,test_scaffolds
COc1ccccc1CNC(=O)c1cc(-c2ccccc2F)on1,test_scaffolds
CC1CN(Cc2ccc(CNC(=O)c3ccccn3)cc2)CC(C)O1,test_scaffolds
O=C(Nc1ncc(-c2ccccc2)s1)C1CCC1,test_scaffolds
O=C(Nc1ncc(-c2ccccc2)s1)c1cnccn1,test_scaffolds
Cc1cc(CN(C)C(=O)c2cc(C)c(C)s2)no1,test_scaffolds
Cc1cc(CN(C)C(=O)c2sccc2C)no1,test_scaffolds
Cc1n[nH]c(=O)c(C(=O)Nc2ccc(F)cc2)c1C,test_scaffolds
Cc1cccc(NC(=O)c2c(C)c(C)n[nH]c2=O)c1,test_scaffolds
Cc1ccccc1NC(=O)c1c(C)c(C)n[nH]c1=O,test_scaffolds
Cc1ccc(NC(=O)c2c(C)c(C)n[nH]c2=O)cc1,test_scaffolds
Cc1n[nH]c(=O)c(C(=O)Nc2cccc(F)c2)c1C,test_scaffolds
Cc1n[nH]c(=O)c(C(=O)Nc2ccc(F)cc2F)c1C,test_scaffolds
CC(=O)c1ccccc1NC(=O)c1ccc(-n2nc(C)cc2C)nc1,test_scaffolds
Cc1n[nH]c(=O)c(C(=O)NC2CCC(C)CC2)c1C,test_scaffolds
O=C(CN1CCCS1(=O)=O)Nc1ccc(OC(F)F)cc1,test_scaffolds
Cc1ccc(NC(=O)CN2CCCS2(=O)=O)cc1F,test_scaffolds
O=C(NCC(O)c1ccc(F)cc1F)Nc1cccc(Cl)c1,test_scaffolds
O=C(NCC(O)c1ccc(F)cc1)Nc1ccccc1,test_scaffolds
O=C(Nc1ccccc1-n1cccn1)c1cc2ccccc2o1,test_scaffolds
COc1ccccc1CNC(=O)C1CCCN(C(=O)NC(C)C)C1,test_scaffolds
CCN(CC)C(=O)N1CCCC(C(=O)NCc2ccc(C)cc2)C1,test_scaffolds
Cc1ccccc1CN(C)C(=O)C1CCCN(C(=O)N(C)C)C1,test_scaffolds
CCN(CC)C(=O)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1,test_scaffolds
COCCNC(=O)c1nn(-c2ccccc2Cl)c2c1CCCC2,test_scaffolds
Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CC(C)OC(C)C1,test_scaffolds
CNC(=O)c1nn(-c2ccccc2Cl)c2c1CCCC2,test_scaffolds
Cc1ccc(NC(=O)C(C)OCc2ccccc2)nc1,test_scaffolds
CC(OCc1ccccc1)C(=O)Nc1ccccn1,test_scaffolds
O=C(Nc1ccncc1)c1ccn(-c2ccccc2)n1,test_scaffolds
O=C(Nc1cnc(-c2ccccc2)nc1)c1ccn(-c2ccccc2)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)c3cccc4ncccc34)cn2)n1,test_scaffolds
Cc1ccc(C(O)CNC(=O)c2cnc(C)cn2)cc1,test_scaffolds
Cc1cc(SCc2csc(C)n2)nc(C)n1,test_scaffolds
CN(C)C(=O)Cc1nc(CSc2ccccn2)cs1,test_scaffolds
COc1ccccc1NC(=O)c1c(C)c(C)n[nH]c1=O,test_scaffolds
O=C(NCCCN1CCCCCC1=O)c1cc(-c2ccccc2)no1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N1CCOc2ccccc21,test_scaffolds
O=C(Cn1nnc2ccccc21)Nc1cccnc1Oc1ccccc1,test_scaffolds
CCC(NC(=O)C1(C)CC1(Cl)Cl)c1ccccc1OC,test_scaffolds
O=C(CCc1ccccc1)Nc1cc(N2CCCC2=O)ccc1Cl,test_scaffolds
O=C(Cc1cccs1)NCc1cccnc1OC1CCCC1,test_scaffolds
Cc1nnnn1-c1cccc(NC(=O)c2cnccn2)c1,test_scaffolds
Cc1cnc(C(=O)Nc2cccc(-n3nnnc3C)c2)cn1,test_scaffolds
CCOc1ncccc1NC(=O)Cn1ccccc1=O,test_scaffolds
CC(=O)Nc1ccc(OCC(O)CN2CC(C)OCC2C)cc1,test_scaffolds
CCC1CCCN(S(=O)(=O)N2CCCCCC2)C1,test_scaffolds
COC(=O)c1cccc(S(=O)(=O)N(CC2CC2)C(C)C)c1,test_scaffolds
Fc1ccc(-c2n[nH]cc2CNCCc2ccsc2)cc1,test_scaffolds
COc1cc(CNCC(=O)N2CCCC2)cc2c1OCCO2,test_scaffolds
COc1ccccc1C(O)CNC(=O)Nc1ccc(C)c(Cl)c1,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)NC1CCCC1,test_scaffolds
CN(C)c1ncccc1C(=O)NCCc1cccs1,test_scaffolds
O=C(NCCN1CCCCCC1=O)C1CCCC1,test_scaffolds
Cc1cccc(C(=O)NCc2cccnc2Oc2cccc(F)c2)n1,test_scaffolds
CC1(C(=O)NCc2ccc(S(C)(=O)=O)cc2)CC1(Cl)Cl,test_scaffolds
Cc1ccc(NC(=O)NCC(O)c2ccc(F)cc2F)cc1C,test_scaffolds
Cc1ccc(NC(=O)NCC(O)c2ccc(F)c(F)c2)cc1C,test_scaffolds
CCOc1ccc(NC(=O)NCC(O)c2ccc(C)cc2)cc1,test_scaffolds
CCc1cccc(C)c1NC(=O)NC1CCC(C)CC1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)NCC(O)c1ccccc1F,test_scaffolds
CC(=O)c1cccc(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)NC2CCCCC2C)c1,test_scaffolds
Cc1ccc(C(O)CNC(=O)Nc2ccc(F)c(F)c2)cc1,test_scaffolds
O=C(NCC(O)c1cccc(Cl)c1)Nc1ccc(F)c(F)c1,test_scaffolds
COc1ccc(NC(=O)NCCc2ccccc2F)cc1OC,test_scaffolds
Cc1ccc(C(O)CNC(=O)Nc2ccc(F)c(Cl)c2)cc1,test_scaffolds
COc1ccccc1C(O)CNC(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1ccc(F)c(Cl)c1,test_scaffolds
COc1cc(NC(=O)NCCc2ccccc2F)cc(OC)c1,test_scaffolds
COc1cc(NC(=O)NCCc2ccccc2OC)cc(OC)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)NCC(O)c2ccccc2F)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)NCC(O)c2ccc(F)c(F)c2)c1,test_scaffolds
CCc1ccc(NC(=O)NCC(O)c2ccccc2F)cc1,test_scaffolds
CCc1ccc(NC(=O)NCC(O)c2ccc(F)cc2F)cc1,test_scaffolds
COc1ccc(OC)c(NC(=O)NCCc2ccccc2F)c1,test_scaffolds
Cc1ccc(NC(=O)NCC(O)c2ccccc2F)cc1F,test_scaffolds
O=C(NCc1ccnc(-n2cccn2)c1)Nc1cccc2c1CCCC2,test_scaffolds
O=C(Nc1ccc(Br)cc1Br)NC1CC1,test_scaffolds
Cc1ccc(C(O)CNC(=O)Nc2ccc(C)cc2F)cc1,test_scaffolds
COc1ccc(NC(=O)NCCc2ccccc2F)c(OC)c1,test_scaffolds
COc1ccc(NC(=O)NCC(O)c2ccccc2F)cc1Cl,test_scaffolds
CCOc1ccccc1NC(=O)N1CCCCCC1,test_scaffolds
CCc1cccc(NC(=O)NCC(O)c2ccccc2F)c1,test_scaffolds
CCc1cccc(NC(=O)NCC(O)c2ccc(F)cc2F)c1,test_scaffolds
CCc1cccc(NC(=O)NCC(O)c2ccc(F)c(F)c2)c1,test_scaffolds
CCc1cccc(CC)c1NC(=O)NCC(O)c1ccccc1F,test_scaffolds
Cc1ccc(C(O)CNC(=O)Nc2cc(C)ccc2F)cc1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)NCC(O)c1ccccc1F,test_scaffolds
Cc1cccc(C)c1NC(=O)NCCc1ccccc1F,test_scaffolds
Cc1ccc(C(O)CNC(=O)Nc2ccc(C#N)c(Cl)c2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)NCC(O)c2ccccc2F)cc1Cl,test_scaffolds
COc1cc(C)c(NC(=O)NC2CCC(C)CC2)cc1OC,test_scaffolds
CC1CCC(NC(=O)Nc2ccc(-n3cnnn3)cc2)CC1,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1cccc(Cl)c1F,test_scaffolds
O=C1CCCN1c1ccccc1NC(=O)N(Cc1ccccc1)C1CC1,test_scaffolds
CC1CCCC(NC(=O)Nc2cccc(C(=O)NC3CC3)c2)C1C,test_scaffolds
N#Cc1cc(NC(=O)N2CCCCCC2)ccc1Cl,test_scaffolds
CCS(=O)(=O)c1ccccc1NC(=O)NC1CCC(C)CC1,test_scaffolds
CCN(CCNS(=O)(=O)c1cnn(C)c1)c1cccc(C)c1,test_scaffolds
CC(C)Oc1cccc(C(C)NS(=O)(=O)N2CCOCC2)c1,test_scaffolds
O=C(CCOc1ccc(F)c(Cl)c1)NCc1cccs1,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)c1ccc2cc[nH]c2c1,test_scaffolds
O=C(CCSc1ccccc1Br)NCc1ccco1,test_scaffolds
CN(C(=O)CCNC(=O)c1cnccn1)c1ccccc1,test_scaffolds
O=C(CCc1nc(Cc2ccccc2)no1)Nc1cccnc1,test_scaffolds
O=C(c1ccc2c(c1)OCCCO2)N1CCCC1c1ccsc1,test_scaffolds
O=C(c1n[nH]c2ccccc12)N1CCCC1c1ccsc1,test_scaffolds
Cc1nc2ccc(C(=O)N3CCCC3c3ccsc3)cc2nc1C,test_scaffolds
CC(CNC(=O)CCc1ccco1)N(C)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)NCC(C)N(C)c2ccccc2)s1,test_scaffolds
CC(CNC(=O)CCc1cccs1)N(C)c1ccccc1,test_scaffolds
COCCCCNC(=O)c1c(-n2cccc2)sc(C)c1C,test_scaffolds
CC(C)(CNC(=O)C1CCCO1)c1ccc(Br)cc1,test_scaffolds
COCc1cccc(CNC(=O)Cc2ccc(C)cc2)c1,test_scaffolds
COCc1cccc(CNC(=O)Cc2ccccc2F)c1,test_scaffolds
CC1(C(=O)Nc2cccc(N3CCNC3=O)c2)CC1(Cl)Cl,test_scaffolds
CC(C)NC(=O)N1CCCC(C(=O)NCc2ccccc2)C1,test_scaffolds
O=C(COCC(F)(F)F)Nc1nc(-c2cccc(F)c2)cs1,test_scaffolds
O=C(COCC1CC1)Nc1nc(-c2cccc(F)c2)cs1,test_scaffolds
Cc1c(C(=O)Nc2cccc3cccnc23)cnn1Cc1ccccc1,test_scaffolds
Cc1ccccc1-c1csc(NC(=O)COCC(F)(F)F)n1,test_scaffolds
O=C(COCC1CC1)Nc1nc(-c2c(F)cccc2F)cs1,test_scaffolds
O=C(NCc1cccnc1-n1cncn1)c1cccs1,test_scaffolds
O=C(NCc1cccnc1-n1cncn1)c1ccc(=O)[nH]c1,test_scaffolds
Cc1occc1C(=O)NCc1cccnc1-n1cncn1,test_scaffolds
O=C(NCc1cccnc1-n1cncn1)c1ccoc1,test_scaffolds
CN(C(=O)CCNC(=O)c1nccnc1N)c1ccccc1,test_scaffolds
COc1ccc(F)cc1-c1csc(NC(=O)C(C)C)n1,test_scaffolds
O=C(Nc1nc(-c2ccco2)cs1)C1CC=CCC1,test_scaffolds
Cc1cnc(C(=O)Nc2nc(-c3ccco3)cs2)cn1,test_scaffolds
Cc1ccc(C(=O)Nc2nc(-c3ccco3)cs2)cn1,test_scaffolds
O=C(Nc1nc(-c2ccco2)cs1)c1cc(-c2ccco2)[nH]n1,test_scaffolds
CC(Cc1ccccc1Cl)NC(=O)c1nccnc1N,test_scaffolds
CC(Cc1ccc(Cl)cc1)NC(=O)c1nccnc1N,test_scaffolds
Cc1ccc(NC(=O)C2CC2)cc1NC(=O)c1cccs1,test_scaffolds
Cc1ccc(C)c(Oc2ccc(CNC(=O)CC3CCCO3)cn2)c1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(Oc3cnccn3)cc2)sc1C,test_scaffolds
CC(Cc1cccc(Cl)c1)NC(=O)c1nccnc1N,test_scaffolds
CC(C)(CNC(=O)c1nccnc1N)c1ccc(Br)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCCOc2cccc(Cl)c2)c1C,test_scaffolds
Cc1cc(C)n2ncc(C(=O)NCCOc3cccc(Cl)c3)c2n1,test_scaffolds
O=C(CCc1nc2ccccc2[nH]1)NCCOc1cccc(Cl)c1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCCOc2c(C)cccc2C)c1C,test_scaffolds
Cc1cc(C)n2ncc(C(=O)NCCOc3c(C)cccc3C)c2n1,test_scaffolds
Cc1cccc(C)c1OCCNC(=O)CNC(=O)C1CCCC1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCCOc2c(C)cccc2C)c1C,test_scaffolds
COCc1cccc(CNC(=O)Cn2cnc3ccccc3c2=O)c1,test_scaffolds
Cc1c(C(=O)NCc2cccs2)oc2c1C(=O)CC(C)(C)C2,test_scaffolds
Cc1ccc2c(CC(=O)NC(C)c3nncn3C)coc2c1C,test_scaffolds
O=C(CCc1ccncc1)Nc1nc2c(s1)CCCCC2,test_scaffolds
O=C(COc1ccc2c(c1)CCC(=O)N2)Nc1ccc2ncccc2c1,test_scaffolds
COc1ccc(NC(=O)C2CCCN2C(=O)C2CCCCC2)cn1,test_scaffolds
Cc1ccc2ncn(CC(=O)NC(c3ccccc3)C(C)C)c(=O)c2c1,test_scaffolds
Cc1ccc2ncn(CC(=O)NC(C)c3ccc(C)c(C)c3)c(=O)c2c1,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cn1cnc2ccc(C)cc2c1=O,test_scaffolds
COc1ccc(C(=O)N2CCCc3ccc(F)cc32)cc1OC,test_scaffolds
N#Cc1cccc(C(=O)N2CCCc3ccc(F)cc32)c1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)N2CCCc3ccc(F)cc32)cc1,test_scaffolds
CC(=O)NCc1ccc(C(=O)N2CCCc3ccc(F)cc32)cc1,test_scaffolds
CCn1cc(C(=O)NCC(C)(CC)N2CCOCC2)c2ccccc21,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(C)Cc3c(F)cccc3Cl)cc12,test_scaffolds
Cn1cc(C(=O)N2CCN(CCOc3ccccc3)CC2)ccc1=O,test_scaffolds
O=C(Cn1nc(-n2cncn2)ccc1=O)NC1CCCC1,test_scaffolds
O=C(Cn1nc(-n2cncn2)ccc1=O)N1CCCCC1,test_scaffolds
O=C(NCCNc1ncnc2sccc12)c1ccc(O)cc1,test_scaffolds
Cc1nn(-c2ccc(Cl)cc2)c(C)c1CC(=O)Nc1nccs1,test_scaffolds
O=C(CS(=O)(=O)c1ccccn1)Nc1ccc(Cl)cc1,test_scaffolds
CC1(C)Cc2cccc(OCCNC(=O)NCc3cccnc3)c2O1,test_scaffolds
O=C(Nc1cccnc1)c1sccc1Br,test_scaffolds
O=C(NCc1ccco1)c1cnc(OCC(F)(F)F)c(Cl)c1,test_scaffolds
c1coc(-c2nc(CN(CC3CCCO3)CC3CCCO3)cs2)c1,test_scaffolds
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)NC1CCC(C)CC1,test_scaffolds
COc1ccc(C2CCCN2C(=O)Nc2ccc(OC)nc2)cc1,test_scaffolds
COc1cccc(C2CCCN2C(=O)Nc2ccc(OC)nc2)c1,test_scaffolds
O=C(NCCC1=CCCCC1)Nc1ccc(-n2cccn2)nc1,test_scaffolds
O=C(NCC1(c2ccccc2)CC1)Nc1ccccc1-n1cccn1,test_scaffolds
CC(NC(=O)Nc1ccc(OCC(F)(F)F)nc1)C1CCCO1,test_scaffolds
COc1cc(C(C)NC(=O)c2cc(C)no2)ccc1OC1CCCC1,test_scaffolds
CCc1cccc(Oc2ccc(NC(=O)N3CCNC(=O)C3)cn2)c1,test_scaffolds
Cc1ccc(Oc2ccc(NC(=O)N3CCNC(=O)C3)cn2)cc1C,test_scaffolds
COc1ccc(C2CCCN2C(=O)Nc2cccnc2OC)cc1,test_scaffolds
COc1ncccc1NC(=O)NCc1ccc(N2CCCC2=O)cc1,test_scaffolds
COc1ccc(NC(=O)NC2CCC(C)CC2)cc1F,test_scaffolds
CC(C)CN1CC(C(=O)NCCOc2ccc3c(c2)OCO3)CC1=O,test_scaffolds
COc1ncccc1NC(=O)Cc1cc(Cl)c2c(c1)OCCCO2,test_scaffolds
Cc1ccc(CNC(=O)CCc2nc3ccccc3s2)s1,test_scaffolds
Cc1ccc(CNC(=O)CCOc2cccc(F)c2)s1,test_scaffolds
Cc1ccc(OCCCCNC(=O)c2ccc(C)o2)cc1,test_scaffolds
COc1nccc(N(C)C)c1NC(=O)c1cnn(-c2ccccc2)n1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)c1cccnc1N1CCCCC1,test_scaffolds
O=C(COCC1CC1)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
O=C(COCC1CC1)Nc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
CCc1ccc(-c2csc(NC(=O)CCCOC)n2)cc1,test_scaffolds
COCCCC(=O)Nc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
O=C(COCC1CC1)Nc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)c2oc3c(c2C)C(=O)CCC3)c1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NC(=O)CCCc1ccccc1,test_scaffolds
CC(=O)c1csc(NC(=O)CCCc2ccccc2)n1,test_scaffolds
CCOCCCC(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
O=C(NC1CCSc2ccc(Cl)cc21)c1cc[nH]n1,test_scaffolds
CN(C)c1cc(C(=O)Nc2c3c(nn2-c2ccccc2)CCC3)ccn1,test_scaffolds
CN1CCN(C(=O)CCCc2ccccc2)c2nc3ccccc3nc21,test_scaffolds
CC(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)CCO3)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)CCO2)c1cccnc1N1CCCCC1,test_scaffolds
COCc1cccc(NC(=O)C2CCN(c3ncccn3)CC2)c1,test_scaffolds
CNC(=O)c1ccc(C)c(NC(=O)c2oc3c(c2C)C(=O)CCC3)c1,test_scaffolds
COC(=O)c1cccc(C(=O)Nc2ccccc2-n2nc(C)cc2C)c1,test_scaffolds
Cc1cc(C)n(-c2cccc(NC(=O)c3c(C)noc3C)c2)n1,test_scaffolds
Cc1ccc(C(=O)N2CCCc3c(C(N)=O)cccc32)cc1F,test_scaffolds
O=C(Cc1ccc(-n2cccn2)cc1)Nc1cccc(-n2cccn2)c1,test_scaffolds
CCc1ccc(CNC(=O)c2oc3c(c2C)C(=O)CCC3)s1,test_scaffolds
O=C(Nc1ccc(Cn2ccccc2=O)cc1)c1cccc(Cl)c1,test_scaffolds
Cc1noc(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)n1,test_scaffolds
CC(C)(C)n1nc(C(=O)NCCc2cccs2)cc1C1CC1,test_scaffolds
O=C(NCCN1CCCc2ccccc21)c1ccsc1,test_scaffolds
Cc1cccc(C(=O)N2CCC(NC(=O)c3ccncc3)CC2)c1,test_scaffolds
C#CCN1CCCCC1C(=O)N1CCN(c2cccc(C)c2C)CC1,test_scaffolds
N#Cc1ccccc1COc1ccc(NC(=O)Cn2cccn2)cc1,test_scaffolds
O=C(Nc1ccc(F)cc1)N(Cc1cccc(O)c1)C1CC1,test_scaffolds
O=C(NC1CCOc2ccccc21)N1CCCC1c1ccsc1,test_scaffolds
O=C(Cn1cc(-c2nnco2)ccc1=O)NCc1ccc(Cl)cc1,test_scaffolds
O=C(COc1ccccc1Cl)Nc1cnn(CC2CCCO2)c1,test_scaffolds
N#Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCC2)C2CC2)cc1,test_scaffolds
Cc1ccc(CN(C(=O)NCCc2ccc3c(c2)OCO3)C2CC2)o1,test_scaffolds
CC(C)NC(=O)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
COCCNC(=O)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
CN(C)C(=O)COc1cccc(C(=O)Oc2cccc(Cl)c2)c1,test_scaffolds
O=C(COC1CCCCC1)NC1CCCc2ccccc21,test_scaffolds
Cc1nnc(NC(=O)C(C)Oc2cccc(C(C)(C)C)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccc(C(F)(F)F)cc2)s1,test_scaffolds
CC(=O)c1csc(NC(=O)CCCc2ccc(C)cc2)n1,test_scaffolds
Cc1cc(OC(C)C(=O)Nc2nncs2)ccc1C(C)C,test_scaffolds
O=C(c1cnn(-c2ccc(Cl)cc2)c1)N1CCc2sccc2C1,test_scaffolds
Cc1cnc(C(=O)Nc2ccnn2Cc2cccc3ccccc23)cn1,test_scaffolds
Cc1cc2c(o1)CC(C)(C)CC2NC(=O)c1ccc2c(c1)CCO2,test_scaffolds
CCc1nc(NC(=O)CCC2Cc3ccccc3NC2=O)sc1C,test_scaffolds
CN(C(=O)C1CC1)c1ccccc1C(=O)Nc1ccc2c(c1)CCC2,test_scaffolds
Cc1csc(CNC(=O)c2ccc(OCC(C)C)nc2)n1,test_scaffolds
CN(C)c1cc(C(=O)NCc2cc(Br)cs2)ccn1,test_scaffolds
CCN(CC)c1ccc(NC(=O)c2cn(C)c3ccccc23)cn1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCOC3CCCCC32)c2cccnc12,test_scaffolds
CNC(=O)C(CC(C)C)NC(=O)c1sc2nc(C)cc(C)c2c1C,test_scaffolds
Cc1cc(Cl)ccc1OCC(=O)NCC(=O)Nc1ccccc1,test_scaffolds
Cc1ccsc1C(=O)NCCNc1ncccc1C(F)(F)F,test_scaffolds
Cc1ccc(C(=O)NCCNc2ncccc2C(F)(F)F)s1,test_scaffolds
c1ccc(C2CCN(c3cncc(-n4cccn4)n3)CC2)cc1,test_scaffolds
O=C(NCc1ccc(-n2cccn2)cc1)c1cc2c(F)cccc2[nH]1,test_scaffolds
C1=C(c2ccccc2)Nc2ncnn2C1c1ccc2c(c1)OCCO2,test_scaffolds
Cc1ccc(NC(=O)C2(NS(C)(=O)=O)CCCCC2)cc1Cl,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cc3sc(N(C)C)nc3s2)c1,test_scaffolds
CN(Cc1ccccn1)S(=O)(=O)c1ccc(OC2CCCC2)cc1,test_scaffolds
CC1CCc2sc(C(=O)NC(C)CN3CCCC3=O)cc2C1,test_scaffolds
Cc1ccc(-n2ncc(C(=O)OCc3nccs3)c2C)cc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NC(C)c2nc3ccccc3[nH]2)cc1,test_scaffolds
COc1ccc(OC)c(CC(=O)NC(C)c2nc3ccccc3[nH]2)c1,test_scaffolds
COc1ccc(Cl)cc1CC(=O)NC(C)c1nc2ccccc2[nH]1,test_scaffolds
OCc1ccccc1CNc1ncnc2sc3c(c12)CCCC3,test_scaffolds
COc1ccnc(N2CCN(C(=O)Nc3cccc(Cl)c3)CC2)n1,test_scaffolds
COC(=O)CC(NC(=O)Cc1cccc(F)c1)c1ccc(F)cc1,test_scaffolds
COC(=O)c1cc(Cl)ccc1OCC(=O)N1CCCC(C)C1,test_scaffolds
Cn1c(SCCOc2ccccc2F)nnc1C1CC1,test_scaffolds
Fc1ccccc1OCCSc1nncs1,test_scaffolds
COc1ccc(OCC(=O)N2CCCCC2)c(C(C)=O)c1,test_scaffolds
COc1cc(C(C)=O)ccc1OCCOc1ccc(F)cc1,test_scaffolds
Cn1cccc1C(=O)NCc1ccc(Cl)cc1Cl,test_scaffolds
COc1ccc(C(=O)Oc2cccc(C#N)c2)cc1OC,test_scaffolds
Cc1ccc(CN(C)C(=O)c2ccc(OCC3CCCO3)cc2)o1,test_scaffolds
CSc1ccc(CN(C)C(=O)Cc2ccccc2F)cc1,test_scaffolds
CC1Cc2ccccc2N1C(=O)Cn1ccc(C(F)(F)F)n1,test_scaffolds
Cc1nc(C)c(C(=O)N2CCc3ccccc3C2)s1,test_scaffolds
CCOc1ccc(C(=O)CCC(=O)NC2CCCCC2)cc1,test_scaffolds
CC(=O)c1ccccc1NC(=O)CCOc1ccccc1C,test_scaffolds
CC(Oc1ccc(F)cc1)C(=O)Nc1ccnn1C1CCCC1,test_scaffolds
COC(=O)c1c(NC(=O)CCCc2cccs2)sc(C)c1C,test_scaffolds
CCOC(=O)c1c(C2CC2)csc1NC(=O)Cc1cccs1,test_scaffolds
CCOc1ccc(C(=O)Oc2cccc(NC(C)=O)c2)cc1,test_scaffolds
CC(CCc1ccccc1)NC(=O)c1cn2ccccc2n1,test_scaffolds
COCCN(Cc1ccccc1)C(=O)Cc1ccccc1F,test_scaffolds
CN(Cc1cccs1)C(=O)CC1CC2CCC1C2,test_scaffolds
O=C(Cc1cccc(C(F)(F)F)c1)NC1CCCC1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2cccc(Cl)c2)C1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)C(C)Oc2ccc(F)cc2)C1,test_scaffolds
O=C1CN(C(=O)CCC(=O)c2ccc(Cl)cc2)CCN1,test_scaffolds
CCCN(CCC)C(=O)c1ccc2ccccc2n1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2cc(C)cc(C)c2)C1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccc(CC)cc2)C1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccc(C)cc2)C1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2cccc(C)c2C)C1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)C(C)Oc2cccc(C)c2)C1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccc(C)cc2C)C1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccccc2C)C1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccccc2Cl)C1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2cccc(C)c2)C1,test_scaffolds
CC(CC(=O)NCCc1ccccn1)c1ccccc1,test_scaffolds
COc1cccc(CNC(=O)C2(C)CC2(Cl)Cl)c1,test_scaffolds
COc1ccc(CNC(=O)C(C)NC(C)c2ccccc2C)cc1,test_scaffolds
CCCNC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)NCC(F)(F)F,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)CCC3)C1,test_scaffolds
O=C(CCc1nc2ccccc2c(=O)[nH]1)OCC1CCCO1,test_scaffolds
CN1CCc2nc(NC(=O)CCC(=O)c3cccs3)sc2C1,test_scaffolds
CCc1sc(C(=O)N2CC(C)OC(C)C2)cc1C,test_scaffolds
CCN(C(C)=O)c1nc(CSc2ccccn2)cs1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
CC(Sc1n[nH]c(=O)n1C)C(=O)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
CC1(C)C2CCC1(C)C(NC(=O)CSc1ccncc1)C2,test_scaffolds
COC(=O)c1ccc(CNC(=O)Cc2ccccc2C)cc1,test_scaffolds
COCCN(Cc1ccccc1)C(=O)Cc1ccccc1C,test_scaffolds
CC(C)c1ccc(CN2CCN(C(=O)c3ccncc3)CC2)cc1,test_scaffolds
CC1Cc2ccccc2N1C(=O)CS(=O)(=O)c1ccccc1Cl,test_scaffolds
C=CCn1c(C)cc(C(=O)CN2CCN(C(=O)OCC)CC2)c1C,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(Cl)c(N)c2)CC(C)O1,test_scaffolds
CC1CN(C(C)C(=O)Nc2ccc(N)cc2Cl)CC(C)O1,test_scaffolds
CCOC(=O)c1cnc2c(OC)cccc2c1NC,test_scaffolds
CCOC(=O)c1cnc2c(F)cc(F)cc2c1N,test_scaffolds
CCOc1ccc(C2=Nn3cnnc3SC2C)cc1,test_scaffolds
CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N,test_scaffolds
CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N(C)C,test_scaffolds
CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1NC,test_scaffolds
CC(=O)Nc1ccc(OCc2nc3ccccc3[nH]2)cc1,test_scaffolds
CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1N,test_scaffolds
CCOC(=O)c1ccc(OCC(=O)c2ccco2)cc1,test_scaffolds
CCOC(=O)C(C)Sc1ccc2ccccc2n1,test_scaffolds
CC(C)OC(=O)CSc1ccc2ccccc2n1,test_scaffolds
COC(=O)CSc1cc(C)c2cccc(OC)c2n1,test_scaffolds
CC(=O)Nc1ccc(C(=O)C(C)Sc2n[nH]c(N)n2)cc1,test_scaffolds
CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1N,test_scaffolds
CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1N(C)C,test_scaffolds
CCOC(=O)c1cnc2ccc(F)cc2c1N(C)C,test_scaffolds
Cc1cc(C)n(C(C)C(=O)NCCc2ccccc2)c(=O)n1,test_scaffolds
Cc1cc(C)n(C(C)C(=O)Nc2nc3ccccc3s2)c(=O)n1,test_scaffolds
Cc1ccc2nc(NC(=O)Cn3c(C)cc(C)nc3=O)sc2c1,test_scaffolds
Cc1ccc2nc(NC(=O)C(C)n3c(C)cc(C)nc3=O)sc2c1,test_scaffolds
COc1ccc2nc(NC(=O)Cn3c(C)cc(C)nc3=O)sc2c1,test_scaffolds
Cc1cc(C)n(C(C)C(=O)NC2CCCCC2)c(=O)n1,test_scaffolds
CSc1nnc(N)n1C(C)C(=O)N1CCOCC1,test_scaffolds
CSc1nnc(N)n1C(C)C(=O)c1ccc(NC(C)=O)cc1,test_scaffolds
CCSc1nnc(N)n1C(C)C(=O)N1CCOCC1,test_scaffolds
CCSc1nnc(N)n1C(C)C(=O)c1ccc(NC(C)=O)cc1,test_scaffolds
CC(C(=O)N1CCOCC1)n1c(N)nnc1SCC#N,test_scaffolds
CC(=O)Nc1ccc(C(=O)C(C)n2c(N)nnc2SCC#N)cc1,test_scaffolds
COC(=O)CSc1nnc(N)n1C(C)C(=O)N1CCOCC1,test_scaffolds
CCOC(=O)CSc1nnc(N)n1C(C)C(=O)N1CCOCC1,test_scaffolds
CCOC(=O)c1ccc(CNc2ccc(C)cc2)o1,test_scaffolds
CCOC(=O)c1ccc(CNc2ccc(F)cc2)o1,test_scaffolds
CCOC(=O)c1cnc2cc(C(=O)OC)ccc2c1N,test_scaffolds
CCOC(=O)c1cnc2cc(C(=O)OC)ccc2c1Cl,test_scaffolds
CCOC(=O)c1cnc2cc(C(=O)OC(C)C)ccc2c1N(C)C,test_scaffolds
CCOC(=O)c1cnc2cc(C(=O)OC)ccc2c1N(C)C,test_scaffolds
CCOC(=O)c1ccc2c(N(C)C)c(C(=O)OCC)cnc2c1,test_scaffolds
c1coc(-c2nc(CSc3nc4ccccc4[nH]3)n[nH]2)c1,test_scaffolds
N#CCSc1ccnc2c(Br)cccc12,test_scaffolds
N#CCSc1ccnc2cc(Br)ccc12,test_scaffolds
N#CCSc1ccnc2ccc(Br)cc12,test_scaffolds
Nc1nc(N2CCCCC2)[nH]c(=O)c1Br,test_scaffolds
CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1N(C)C,test_scaffolds
CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1NC,test_scaffolds
CCOC(=O)c1cnc2c(F)cc(F)cc2c1N(C)C,test_scaffolds
CCOC(=O)c1cnc2c(F)cc(F)cc2c1N(CC)CC,test_scaffolds
CCOC(=O)c1cnc2c(F)cc(F)cc2c1NC,test_scaffolds
CCOC(=O)c1cnc2ccc(Br)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2ccc(Br)cc2c1N(C)C,test_scaffolds
CCOC(=O)c1cnc2ccc(Br)cc2c1NC,test_scaffolds
CCOC(=O)c1cnc2c(OC)ccc(OC)c2c1N,test_scaffolds
COc1ccc(OC)c2c(Br)ccnc12,test_scaffolds
CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1NC,test_scaffolds
CCOC(=O)c1ccc2ncc(C(=O)OCC)c(NC)c2c1,test_scaffolds
CCOC(=O)c1cnc2cc(C(=O)OC)ccc2c1NC,test_scaffolds
CCOC(=O)c1ccc2c(NC)c(C(=O)OCC)cnc2c1,test_scaffolds
CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1NC,test_scaffolds
CCOC(=O)c1cnc2c(Cl)cccc2c1NC,test_scaffolds
CCOC(=O)c1cnc2ccc(Cl)cc2c1NC,test_scaffolds
CCOC(=O)Cc1nc(COc2ccc3ccccc3c2)n[nH]1,test_scaffolds
CCOC(=O)c1ccc(CNc2cccc(OC)c2)o1,test_scaffolds
CCOC(=O)c1ccc(CNc2cccc(C)c2)o1,test_scaffolds
O=C(CSc1nc2ccccc2[nH]1)NCc1cccnc1,test_scaffolds
CC(=O)Nc1cc(C(N)=O)nc2c(Cl)cccc12,test_scaffolds
Cc1nc2ccccc2n1-c1ccc(CO)cc1F,test_scaffolds
O=C1OCCC1NC1=NS(=O)(=O)c2ccccc21,test_scaffolds
O=C(Cc1nc2ccccc2o1)CC1CC2CCC1C2,test_scaffolds
Cc1cc(C)c2nc(C)cc(NC(=O)C3CC3)c2c1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)COC(C)C)n2)cc1,test_scaffolds
OCc1ccc(OCCOc2ccccc2)c(F)c1,test_scaffolds
Cc1nc2ccccc2n1-c1cccc(Cl)c1CO,test_scaffolds
NC(=O)c1onc2ccc3c(ncn3Cc3ccccc3)c12,test_scaffolds
N#Cc1onc2ccc3c(ncn3Cc3ccccc3)c12,test_scaffolds
Cc1oc(-c2ccccc2)cc1C(=O)NCC1CCCO1,test_scaffolds
Cc1ccc(-c2cc(C(=O)NCC3CCCO3)c(C)o2)cc1,test_scaffolds
Cc1oc(-c2ccc(F)cc2)cc1C(=O)NCC1CCCO1,test_scaffolds
Cc1cccc(Oc2ccc(C(=O)N3CCOCC3)cc2)c1,test_scaffolds
Cc1ccc(Oc2ccc(C(=O)N3CCOCC3)cc2)cc1,test_scaffolds
COc1ccc(Oc2ccc(C(=O)N3CCOCC3)cc2)cc1,test_scaffolds
CCc1nnc(NC(=O)c2nnn(-c3ccccc3)c2COC)s1,test_scaffolds
COCc1c(C(=O)NCc2ccco2)nnn1-c1ccccc1,test_scaffolds
COCc1c(C(=O)NCc2ccco2)nnn1-c1cccc(C)c1,test_scaffolds
COCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(OC)cc1,test_scaffolds
COCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1,test_scaffolds
CCn1c(CCCNC(=O)c2ccncc2)nc2ccccc21,test_scaffolds
Cn1c(CCCNC(=O)c2ccncc2)nc2ccccc21,test_scaffolds
CCCn1c(CCCNC(=O)c2ccncc2)nc2ccccc21,test_scaffolds
CC(C)Cn1c(CCCNC(=O)c2ccncc2)nc2ccccc21,test_scaffolds
C=C(C)Cn1c(CCCNC(=O)c2ccncc2)nc2ccccc21,test_scaffolds
C=CCn1c(CCCNC(=O)c2ccncc2)nc2ccccc21,test_scaffolds
C#CCn1c(CCCNC(=O)c2ccncc2)nc2ccccc21,test_scaffolds
CC(=O)NC(C)c1nc2ccccc2n1CCCc1ccccc1,test_scaffolds
CC(=O)NC(C)c1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
CCC(=O)NC(C)c1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
C#CCn1c(C(C)NC(=O)Cc2ccccc2)nc2ccccc21,test_scaffolds
COCCn1c(C(C)NC(=O)Cc2ccccc2)nc2ccccc21,test_scaffolds
CC(=O)C(C)n1c(C(C)NC(=O)Cc2ccccc2)nc2ccccc21,test_scaffolds
CCn1c(C(C)NC(=O)Cc2ccc(OC)cc2)nc2ccccc21,test_scaffolds
COc1ccc(CC(=O)NC(C)c2nc3ccccc3n2C)cc1,test_scaffolds
C#CCn1c(C(C)NC(=O)Cc2ccc(OC)cc2)nc2ccccc21,test_scaffolds
Cc1ccccc1CC(=O)NC(C)c1nc2ccccc2n1C,test_scaffolds
C#CCn1c(C(C)NC(=O)Cc2ccccc2C)nc2ccccc21,test_scaffolds
CCn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CC(NC(=O)C1CCCO1)c1nc2ccccc2n1C,test_scaffolds
CCCn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CC(C)Cn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
C=C(C)Cn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
C=CCn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
C#CCn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CCCCn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CCC(C)Cn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CC(C)CCn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CCCCCn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CC(NC(=O)C1CCCO1)c1nc2ccccc2n1Cc1ccccc1,test_scaffolds
COCCn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CCOCCn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
COC(=O)Cn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CCOC(=O)Cn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CC(=O)C(C)n1c(C(C)NC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CCn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
Cn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CCCn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CC(C)Cn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
C=C(C)Cn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
C=CCn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
C#CCn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CCCCn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CCC(C)Cn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CC(C)CCn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CCCCCn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
O=C(NCc1nc2ccccc2n1Cc1ccccc1)C1CCCO1,test_scaffolds
CC(c1ccccc1)n1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
Cc1ccccc1Cn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
Cc1cccc(Cn2c(CNC(=O)C3CCCO3)nc3ccccc32)c1,test_scaffolds
Cc1ccc(Cn2c(CNC(=O)C3CCCO3)nc3ccccc32)cc1,test_scaffolds
COCCn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CCOCCn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
COC(=O)Cn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CCOC(=O)Cn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CC(C)OC(=O)Cn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CC(=O)C(C)n1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CC(=O)NCCc1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
CC(C)C(=O)NCCc1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
O=C(NCCc1nc2ccccc2n1Cc1ccccc1)C1CC1,test_scaffolds
O=C(NCCc1nc2ccccc2n1Cc1ccccc1F)C1CC1,test_scaffolds
COc1ccc(Cn2c(CCNC(=O)C3CC3)nc3ccccc32)cc1,test_scaffolds
COc1ccccc1Cn1c(CCNC(=O)C2CC2)nc2ccccc21,test_scaffolds
CC(=O)NCCCc1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
CCn1c(CCCNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
Cn1c(CCCNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CCCn1c(CCCNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CC(C)Cn1c(CCCNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
C=C(C)Cn1c(CCCNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
C=CCn1c(CCCNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
C#CCn1c(CCCNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CC(=O)C(C)n1c(CCCNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
C#CCn1c(CCCNC(=O)Cc2ccccc2)nc2ccccc21,test_scaffolds
Cc1ccccc1CC(=O)NCCCc1nc2ccccc2n1C,test_scaffolds
COc1ccc(CC(=O)NCCCc2nc3ccccc3n2C)cc1,test_scaffolds
COc1ccc(CC(=O)NC2(C#N)CCCC2)cc1OC,test_scaffolds
COc1ccc(CC(=O)NC2(C#N)CCCC2)cc1,test_scaffolds
N#CC1(NC(=O)c2ccc3c(c2)OCO3)CCCC1,test_scaffolds
N#CC1(NC(=O)Cc2c(F)cccc2Cl)CCCC1,test_scaffolds
N#CC1(NC(=O)Cc2ccc(Cl)cc2)CCCC1,test_scaffolds
N#CC1(NC(=O)Cc2ccc(Br)cc2)CCCC1,test_scaffolds
COc1cccc(CC(=O)NC2(C#N)CCCC2)c1,test_scaffolds
N#CC1(NC(=O)Cc2ccccc2Cl)CCCC1,test_scaffolds
COc1ccccc1CC(=O)NC1(C#N)CCCC1,test_scaffolds
N#CC(NC(=O)Cc1ccc(F)cc1)c1ccccc1,test_scaffolds
COc1ccc(CC(=O)NC(C#N)c2ccccc2)cc1,test_scaffolds
N#CC(NC(=O)Cc1ccc(Cl)cc1)c1ccccc1,test_scaffolds
CC(NC(=O)C1CC1)c1cccc(S(N)(=O)=O)c1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
CC(NC(=O)c1cc(Cl)c[nH]1)c1cccc(S(N)(=O)=O)c1,test_scaffolds
COc1ccc(S(N)(=O)=O)cc1NC(=O)C1CCCCC1,test_scaffolds
N#CC1(NC(=O)c2ccc3c(c2)CCC3)CCCC1,test_scaffolds
N#CC1(NC(=O)c2cnn(-c3ccccc3)c2)CCCC1,test_scaffolds
Cc1cc(NC(=O)Nc2ccccc2)n2ncnc2n1,test_scaffolds
NS(=O)(=O)Cc1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
NS(=O)(=O)N1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
NS(=O)(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cn1cccc1C(=O)NCc1cccc(S(N)(=O)=O)c1,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)c2ccoc2)s1,test_scaffolds
Cc1ccoc1C(=O)NCCc1ccc(S(N)(=O)=O)s1,test_scaffolds
Cc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)s2)o1,test_scaffolds
Cc1occc1C(=O)NCCc1ccc(S(N)(=O)=O)s1,test_scaffolds
Nc1ccccc1OCCC(=O)Nc1ccccc1Cl,test_scaffolds
Nc1ccccc1OCCC(=O)Nc1cccc(Cl)c1,test_scaffolds
Nc1ccccc1OCCC(=O)Nc1ccccc1,test_scaffolds
Nc1ccccc1OCCC(=O)Nc1cccc(F)c1,test_scaffolds
Nc1ccccc1OCCC(=O)Nc1ccccc1F,test_scaffolds
COc1ccccc1NC(=O)CCOc1ccccc1N,test_scaffolds
Cc1cc(C(=O)N2CCN(S(N)(=O)=O)CC2)c(C)o1,test_scaffolds
Cn1c(CCCCCNC(=O)c2ccco2)nc2ccccc21,test_scaffolds
Cc1occc1C(=O)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
O=C(CCn1cnc2ccccc21)N1CCCCCC1,test_scaffolds
Cc1nc2ccccc2n1CCC(=O)N1CCCCCC1,test_scaffolds
O=C(CCn1c(CO)nc2ccccc21)N1CCCCCC1,test_scaffolds
O=C(Cn1c(CO)nc2ccccc21)c1ccc(Cl)cc1,test_scaffolds
O=C(Cn1c(CO)nc2ccccc21)c1ccccc1,test_scaffolds
CC(O)c1nc2ccccc2n1CCC(=O)N1CCCCCC1,test_scaffolds
CC(O)c1nc2ccccc2n1CC(=O)c1ccc(Cl)cc1,test_scaffolds
CC(O)c1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
CC(C)(O)c1nc2ccccc2n1CCC(=O)N1CCCCCC1,test_scaffolds
O=C(CCn1c(CCCO)nc2ccccc21)N1CCCCCC1,test_scaffolds
O=C(Cn1c(CCCO)nc2ccccc21)c1ccc(Cl)cc1,test_scaffolds
O=C(Cn1c(CCCO)nc2ccccc21)c1ccccc1,test_scaffolds
CCOC(=O)c1cnc2c(F)c(F)ccc2c1Cl,test_scaffolds
CCc1nc2ccccc2n1CCC(=O)N1CCCCCC1,test_scaffolds
COCc1nc2ccccc2n1CCC(=O)N1CCCCCC1,test_scaffolds
COCc1nc2ccccc2n1CC(=O)c1ccc(Cl)cc1,test_scaffolds
COCc1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
CCN(CC)C(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
CCOC(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
CC(=O)C(C)n1c(COc2ccccc2)nc2ccccc21,test_scaffolds
COCCn1c(COc2ccccc2OC)nc2ccccc21,test_scaffolds
COC(=O)Cn1c(COc2ccccc2OC)nc2ccccc21,test_scaffolds
COc1ccccc1OCc1nc2ccccc2n1C(C)C(C)=O,test_scaffolds
COC(=O)Cn1c(COc2cccc(OC)c2)nc2ccccc21,test_scaffolds
COc1cccc(OCc2nc3ccccc3n2C(C)C(C)=O)c1,test_scaffolds
COC(=O)Cn1c(COc2ccc(OC)cc2)nc2ccccc21,test_scaffolds
COc1ccc(OCc2nc3ccccc3n2C(C)C(C)=O)cc1,test_scaffolds
COC(=O)Cn1c(C(C)Oc2ccccc2)nc2ccccc21,test_scaffolds
O=C(Cn1c(C=Cc2ccccc2)nc2ccccc21)N1CCOCC1,test_scaffolds
COCCn1c(C=Cc2ccco2)nc2ccccc21,test_scaffolds
CCOCCn1c(C=Cc2ccco2)nc2ccccc21,test_scaffolds
CCN(CC)C(=O)Cn1c(C=Cc2ccco2)nc2ccccc21,test_scaffolds
COC(=O)Cn1c(C=Cc2ccco2)nc2ccccc21,test_scaffolds
CCOC(=O)Cn1c(C=Cc2ccco2)nc2ccccc21,test_scaffolds
CC(=O)C(C)n1c(C=Cc2ccco2)nc2ccccc21,test_scaffolds
O=C(Cn1c(C2CCCO2)nc2ccccc21)N1CCCCCC1,test_scaffolds
O=C(Cn1c(-c2ccccc2)nc2ccccc21)N1CCCC1,test_scaffolds
COc1ccc(-c2nc3ccccc3n2CC(=O)N2CCCC2)cc1,test_scaffolds
COc1cccc(-c2nc3ccccc3n2CC(=O)N2CCCC2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccc3ccn(C)c3c2)cc1,test_scaffolds
COc1ccc(NC(=O)c2ccc3ccn(C)c3c2)c(OC)c1,test_scaffolds
C=CCn1c(=O)nc(N)c2c3c(sc21)COC(C)(C)C3,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1cc(Cl)ccc1Cl,test_scaffolds
Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3nccs3)n2)n1,test_scaffolds
COc1cccc(NC(=O)COc2c(C)[nH]ccc2=O)c1,test_scaffolds
O=C(Cn1ccc2c(Br)cccc21)Nc1cccc(O)c1,test_scaffolds
CC(C)c1nc2ccc(NC(=O)c3ccncc3)cc2[nH]1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)COc1c(C)[nH]ccc1=O,test_scaffolds
NC(=O)Cn1cnc2c(sc3nc4c(cc32)CCC4)c1=O,test_scaffolds
O=C(NCC1CC2C=CC1C2)C1CCC(Cn2cnnn2)CC1,test_scaffolds
O=C(CCn1ccc2c(Br)cccc21)NC1CC1,test_scaffolds
O=C(Cn1ccc2c(Br)cccc21)NCc1cccnc1,test_scaffolds
CSc1cccc(NC(=O)COc2c(C)[nH]ccc2=O)c1,test_scaffolds
O=C(Cn1ccc2ccccc21)Nc1cccc(O)c1,test_scaffolds
Fc1cccc(F)c1-c1nn2c(-c3cccnc3)nnc2s1,test_scaffolds
COc1ccc(NC(=O)c2ccc3ccn(C)c3c2)cc1OC,test_scaffolds
Cn1c(C(=O)Nc2nnc(C3CC3)s2)cc2ccccc21,test_scaffolds
Cc1nnsc1-c1nn2c(-c3ccccc3F)nnc2s1,test_scaffolds
CNC(=O)c1nc(COc2ccccc2C(N)=O)no1,test_scaffolds
CC(=O)Nc1cccc(OCc2noc(C(=O)NC3CCCC3)n2)c1,test_scaffolds
COc1ccccc1CC(=O)Nc1ccc2[nH]cnc2c1,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1cccc(Cl)c1Cl,test_scaffolds
Cc1csc(NC(=O)Cn2nc(-n3nc(C)cc3C)ccc2=O)n1,test_scaffolds
O=C(Nc1nccs1)c1ccc(NC(=O)N2CCOCC2)cc1,test_scaffolds
Cn1ccc2ccc(C(=O)Nc3ccccn3)cc21,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)Cn1ccc2ccccc21,test_scaffolds
CC(=O)Nc1cccc(OCc2noc(C(=O)NCC(C)O)n2)c1,test_scaffolds
Cc1nc2ccc(NC(=O)c3ccncc3)cc2[nH]1,test_scaffolds
Cc1ccc(-c2noc(-c3ccccc3NC(=O)c3ccco3)n2)cn1,test_scaffolds
Cc1occc(=O)c1OCC(=O)Nc1ccncc1,test_scaffolds
COc1ccc(NC(=O)COc2c(C)[nH]ccc2=O)c(OC)c1,test_scaffolds
C=C(C)Cn1cnc2c(sc3nc4c(cc32)CCC4)c1=O,test_scaffolds
CCOC(=O)c1nc(COc2cccc(NC(C)=O)c2)no1,test_scaffolds
O=C(Cn1ccc2c(Br)cccc21)Nc1ccc(O)cc1,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(Cl)cc1Cl,test_scaffolds
Cn1ccc2c(C(=O)Nc3ccncc3)cccc21,test_scaffolds
C=C(C)Cn1c(=O)nc(N)c2c3c(sc21)COC(C)(C)C3,test_scaffolds
O=C(Cn1nc(-c2ccccc2F)ccc1=O)NC1CCCCCC1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3[nH]cnc3c2)cc1OC,test_scaffolds
CC(C)Nc1nc(C(=O)Nc2ccc3oc(=O)ccc3c2)cs1,test_scaffolds
Cc1noc2nc(C(C)C)cc(C(=O)Nc3nnc(C4CC4)s3)c12,test_scaffolds
COC(=O)CNC(=O)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
O=C(Cc1noc(C(=O)NCCO)n1)Nc1cccc2ncccc12,test_scaffolds
COC(=O)c1ccc(NC(=O)c2ccc3ccn(C)c3c2)cc1,test_scaffolds
O=C(NCCc1ccccc1)c1cn2cc(Cl)cnc2n1,test_scaffolds
Cc1cccc(NC(=O)c2ccc3ccn(C)c3c2)n1,test_scaffolds
CC(C)(CO)NC(=O)c1nc(COc2ccccc2C(N)=O)no1,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(Br)cc1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2ccc(CCO)cc2)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)COc2c(C)[nH]ccc2=O)cc1,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)COc2c(C)[nH]ccc2=O)cc1,test_scaffolds
O=C(NCc1ccco1)C1CCC(Cn2cnnn2)CC1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCc1nnnn1-c1ccccc1,test_scaffolds
COc1cccc(NC(=O)C2CC(O)=Nc3nc4ccccc4n32)c1,test_scaffolds
Cn1c(=O)n(C)c2cc(CC3C(=O)Nc4ccccc43)ccc21,test_scaffolds
CC(=O)NCc1nc2ccccc2n1CCCc1ccccc1,test_scaffolds
CC(=O)NCc1nc2ccccc2n1CCC(=O)N1CCCCCC1,test_scaffolds
CC(=O)NCc1nc2ccccc2n1CC(=O)c1ccc(Cl)cc1,test_scaffolds
CC(=O)NCc1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
CCC(=O)NCc1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
CC(C)C(=O)NCc1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
COCC(=O)NCc1nc2ccccc2n1CC(=O)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)NC2Cc3ccccc3C2)cc1-n1cnnn1,test_scaffolds
CC(=O)c1cn(CCC(=O)Nc2ccccn2)c2ccccc12,test_scaffolds
CC(=O)Nc1cccc(OCc2noc(C(=O)NC(C)(C)CO)n2)c1,test_scaffolds
CN1CCN(C(=O)Cn2ccc3c(Br)cccc32)CC1,test_scaffolds
O=C1Nc2ccccc2C1Cc1cc(Cl)c2c(c1)OCO2,test_scaffolds
COc1ccc(NC(=O)COc2c(C)n(C)ccc2=O)cc1OC,test_scaffolds
Cc1oc(-c2nc(C#N)c(NC3CC3)o2)cc1S(=O)(=O)N(C)C,test_scaffolds
O=C(Cn1ccc2c(Br)cccc21)N1CCCC1,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)C1CC(O)=Nc2nc3ccccc3n21,test_scaffolds
CC(=O)c1cn(CCC(=O)Nc2cccc(C)n2)c2ccccc12,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2ccc3ccn(C)c3c2)c1,test_scaffolds
COc1coc(C(=O)N=c2[nH]c3ccccc3[nH]2)cc1=O,test_scaffolds
CC(=O)c1cccc(NC(=O)COc2c(C)[nH]ccc2=O)c1,test_scaffolds
Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3ccc(F)cc3)n2)n1,test_scaffolds
O=C(NCCc1ccccc1)c1cn2cc(Br)cnc2n1,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1c(F)cccc1F,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
NC(=O)c1nc(COc2ccccc2C(N)=O)no1,test_scaffolds
Cn1c(C(=O)N2CCN(Cc3ccccc3)CC2)cc2occc21,test_scaffolds
Cc1cc(NC(=O)Cc2noc(C(=O)NC3CC3)n2)no1,test_scaffolds
CN1CCN(C(=O)c2cc3occc3n2Cc2ccccc2)CC1,test_scaffolds
O=C(Cn1ccc2c(Cl)cccc21)Nc1cccc(O)c1,test_scaffolds
O=C(NC1CCCCC1)C1CCC(Cn2cnnn2)CC1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)COc2c(C)[nH]ccc2=O)cc1,test_scaffolds
CC(=O)Nc1cccc(OCc2noc(C(=O)NCCO)n2)c1,test_scaffolds
Cn1ccc2ccc(C(=O)N3CCNC(=O)C3)cc21,test_scaffolds
Cn1c(C(=O)NCCN2CCOCC2)cc2occc21,test_scaffolds
Cc1csc(NC(=O)c2ccc(NC(=O)N3CCOCC3)cc2)n1,test_scaffolds
O=C1N(c2ccccc2)Cc2nc(=O)n(CC=Cc3ccccc3)n21,test_scaffolds
Cc1cccnc1NC(=O)CCn1cnc2ccccc2c1=O,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3[nH]cnc3c2)cc1,test_scaffolds
COc1cc(NC(=O)c2ccc3ccn(C)c3c2)cc(OC)c1OC,test_scaffolds
CCCn1c(=O)nc(N)c2c3c(sc21)COC(C)(C)C3,test_scaffolds
CC(C)Nc1nc(C(=O)Nc2ccc(Cn3cncn3)cc2)cs1,test_scaffolds
COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1-n1cnnn1,test_scaffolds
O=C1CN(C(=O)CCC(=O)Nc2nccs2)CCN1,test_scaffolds
CN1CCN(C(=O)Cn2ccc3ccc(Br)cc32)CC1,test_scaffolds
COc1ccc(OC)c(NC(=O)Cn2ccc3cc(OC)ccc32)c1,test_scaffolds
CC(C)CNc1nc(C(=O)Nc2ccc3oc(=O)ccc3c2)cs1,test_scaffolds
COCCn1cnc2c(sc3nc4c(cc32)CCC4)c1=O,test_scaffolds
CC1(C)Cc2c(sc3nc(CN4CCOCC4)[nH]c(=O)c23)CO1,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1cc(F)c(F)c(F)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)COc2c(C)[nH]ccc2=O)c1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)NCC(O)c1ccccc1,test_scaffolds
CCn1nc(C)c(CN=c2c(O)c(O)c2=NCCCOC)c1C,test_scaffolds
Cn1ccc2cc(C(=O)N=c3[nH]c4ccccc4[nH]3)ccc21,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
CC(C)CNC(=O)c1nc(COc2ccccc2C(N)=O)no1,test_scaffolds
Fc1cc(-c2nn3c(-c4cccnc4)nnc3s2)cc(F)c1F,test_scaffolds
CCCCc1ccc(NC(=O)COc2c(C)[nH]ccc2=O)cc1,test_scaffolds
COc1cc(NC(=O)COc2c(C)[nH]ccc2=O)cc(OC)c1OC,test_scaffolds
CNC(=O)c1nc(CC(=O)Nc2cccc3ncccc23)no1,test_scaffolds
O=C(Cn1ccc2ccc(F)cc21)Nc1ccc2c(c1)OCO2,test_scaffolds
COc1ccc2c(ccn2CC(=O)N2CCN(CCO)CC2)c1,test_scaffolds
O=C(CCn1ccc2c(Br)cccc21)Nc1ccccn1,test_scaffolds
Cc1csc(NC(=O)CCC(=O)N2CCNC(=O)C2)n1,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2snnc2-c2ccccc2)CC1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2cccc(SC)c2)c1,test_scaffolds
CC(=O)N(c1nc(C)c(C(=O)Nc2ncc(C)s2)s1)C1CC1,test_scaffolds
CCOC(=O)Cn1c(=O)nc(N)c2c3c(sc21)COC(C)(C)C3,test_scaffolds
COc1ccc(NC(=O)COc2c(C)[nH]ccc2=O)cc1Cl,test_scaffolds
CN1CCN(C(=O)Cn2ccc3ccc(F)cc32)CC1,test_scaffolds
Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3ccccc3)n2)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3ccccc3F)n2)n1,test_scaffolds
Cc1nc(NC(=O)CCC(=O)N2CCNC(=O)C2)sc1C,test_scaffolds
CCOC(=O)N1CCN(C(=O)Cn2ccc3c(C)cccc32)CC1,test_scaffolds
COc1ccccc1CCNC(=O)Cn1sc2ccccc2c1=O,test_scaffolds
CC1(C)Cc2c(sc3c2c(N)nc(=O)n3Cc2ccccc2)CO1,test_scaffolds
Cc1cc(C)n(-c2ccc(=O)n(CC(=O)NC3CCCCCC3)n2)n1,test_scaffolds
CC(O)CNC(=O)c1nc(COc2ccccc2C(N)=O)no1,test_scaffolds
COc1coc(C(=O)Nc2nc(C)c(C)s2)cc1=O,test_scaffolds
O=C(Nc1ccc2[nH]c(C(F)(F)F)nc2c1)C1CCCO1,test_scaffolds
CC1(C)Cc2c(sc3[nH]c(=O)nc(N)c23)CO1,test_scaffolds
Cc1[nH]ccc(=O)c1OCC(=O)Nc1cccc(Br)c1,test_scaffolds
Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3ccncc3)n2)n1,test_scaffolds
Fc1ccccc1-c1nnc2sc(-c3ccco3)nn12,test_scaffolds
COc1cc(NC(=O)COc2c(C)[nH]ccc2=O)cc(OC)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)COc2c(C)[nH]ccc2=O)c1,test_scaffolds
CN1CCN(C(=O)CCn2c(-c3ccccc3)cc3ccccc32)CC1,test_scaffolds
CC1(C)Cc2c(sc3c2c(N)nc(=O)n3CC(N)=O)CO1,test_scaffolds
O=C1CN(C(=O)Cn2ccc3ccc(F)cc32)CCN1,test_scaffolds
OC1=Nc2c(ncn2-c2cccc(F)c2)C(c2cccnc2)C1,test_scaffolds
Cn1c(=O)n(C)c2cc(CC3C(=O)Nc4cc(Cl)ccc43)ccc21,test_scaffolds
CC(=O)c1ccc(NC(=O)COc2c(C)[nH]ccc2=O)cc1,test_scaffolds
C=CCNc1sc(C(=O)Nc2cc(C)on2)c(N)c1C#N,test_scaffolds
N#CC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1,test_scaffolds
COc1cccc2c(CC(C#N)C(=O)NCCc3ccccc3)c[nH]c12,test_scaffolds
O=C(CCCCCn1cnnn1)NC1CCCCC1,test_scaffolds
Cc1cc(NC(=O)Cc2noc(C(=O)NCc3ccncc3)n2)no1,test_scaffolds
Cn1ccc2ccc(C(=O)NCC3CC4C=CC3C4)cc21,test_scaffolds
CCn1nc(NC(=O)NCCO)c2c(C)nc(-c3ccccc3)nc21,test_scaffolds
O=C(Cc1ccc(Cl)cc1)Nc1ccc2[nH]cnc2c1,test_scaffolds
O=C(NCCC1=CCCCC1)C1CCC(Cn2cnnn2)CC1,test_scaffolds
Cc1nc(NCc2ccccc2)sc1C(=O)NCc1ccncc1,test_scaffolds
Cc1nnsc1-c1nn2c(-c3ccc(F)cc3)nnc2s1,test_scaffolds
CC(=O)N(CC(C)C)c1nc(C)c(C(=O)NC2CCCC2)s1,test_scaffolds
OC1=Nc2c(ncn2-c2cc(F)cc(F)c2)C(c2cccnc2)C1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2ccc3ccn(C)c3c2)cc1,test_scaffolds
CN(C(=O)CCOc1ccccc1N)c1ccccc1,test_scaffolds
CN(C(=O)CCOc1cccc(N)c1)c1ccccc1,test_scaffolds
Cc1ccc(C)c(NC(=O)CCOc2ccccc2N)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)CCOc2cccc(N)c2)c1,test_scaffolds
CCN(C(=O)CCOc1ccccc1N)c1ccccc1,test_scaffolds
CCN(C(=O)CCOc1cccc(N)c1)c1ccccc1,test_scaffolds
Cc1cccc(NC(=O)CCOc2ccccc2N)c1,test_scaffolds
Cc1cccc(NC(=O)CCOc2cccc(N)c2)c1,test_scaffolds
COc1cccc(NC(=O)CCOc2ccccc2N)c1,test_scaffolds
COc1cccc(NC(=O)CCOc2cccc(N)c2)c1,test_scaffolds
Cc1cccc(NC(=O)CCOc2ccccc2N)c1C,test_scaffolds
Cc1cccc(NC(=O)CCOc2cccc(N)c2)c1C,test_scaffolds
Cc1ccc(NC(=O)CCOc2ccccc2N)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)CCOc2cccc(N)c2)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)CCOc2ccccc2N)cc1C,test_scaffolds
Cc1ccc(NC(=O)CCOc2cccc(N)c2)cc1C,test_scaffolds
Cc1ccc(NC(=O)CCOc2ccccc2N)cc1,test_scaffolds
Cc1ccc(NC(=O)CCOc2cccc(N)c2)cc1,test_scaffolds
COc1ccc(NC(=O)CCOc2ccccc2N)cc1,test_scaffolds
COc1ccc(NC(=O)CCOc2cccc(N)c2)cc1,test_scaffolds
Nc1ccccc1OCCC(=O)Nc1ccc(Cl)cc1,test_scaffolds
Nc1cccc(OCCC(=O)Nc2ccc(Cl)cc2)c1,test_scaffolds
Nc1ccccc1OCCC(=O)Nc1ccc(F)cc1,test_scaffolds
Nc1cccc(OCCC(=O)Nc2ccc(F)cc2)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)CCOc2ccccc2N)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)CCOc2cccc(N)c2)c1,test_scaffolds
CCc1ccc(NC(=O)CCOc2ccccc2N)cc1,test_scaffolds
CCc1ccc(NC(=O)CCOc2cccc(N)c2)cc1,test_scaffolds
CCc1ccccc1NC(=O)CCOc1ccccc1N,test_scaffolds
CCc1ccccc1NC(=O)CCOc1cccc(N)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)CCOc1ccccc1N,test_scaffolds
Cc1cccc(C)c1NC(=O)CCOc1cccc(N)c1,test_scaffolds
Cc1cc2nc(C)n(CC(=O)NCc3cccs3)c2cc1C,test_scaffolds
Cc1cc2nc(C)n(CC(=O)NCc3ccco3)c2cc1C,test_scaffolds
Cc1ccccc1NC(=O)CCOc1ccccc1N,test_scaffolds
CC(C)c1nc2ccccc2n1CC(=O)NCc1cccs1,test_scaffolds
Cc1ccccc1NC(=O)CCOc1cccc(N)c1,test_scaffolds
CCCc1nc2ccccc2n1CC(=O)NCc1cccs1,test_scaffolds
COCc1nc2ccccc2n1CC(=O)NCc1cccs1,test_scaffolds
CC(=O)NCc1nc2ccccc2n1CC(=O)NCc1cccs1,test_scaffolds
CC(=O)NCc1nc2ccccc2n1CC(=O)NCc1ccco1,test_scaffolds
CCC(=O)NCc1nc2ccccc2n1CC(=O)NCc1ccco1,test_scaffolds
Cc1ccc(NC(=O)CCOc2cccc(N)c2)cc1Cl,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CCOc1cccc(N)c1,test_scaffolds
CCCNC(=O)Cn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CC(C)NC(=O)Cn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
C=CCNC(=O)Cn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
NC(=O)Cn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CCNC(=O)Cn1c(CNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CC(=O)NC(C)c1nc2ccccc2n1CC(=O)NCc1ccco1,test_scaffolds
CC(NC(=O)C1CCCO1)c1nc2ccccc2n1CC(N)=O,test_scaffolds
CCNC(=O)Cn1c(C(C)NC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CC(=O)NCCc1nc2ccccc2n1CC(=O)NCc1ccco1,test_scaffolds
NC(=O)Cn1c(CCCNC(=O)C2CCCO2)nc2ccccc21,test_scaffolds
CCNC(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
Cc1ccccc1OCc1nc2ccccc2n1CC(=O)NC(C)C,test_scaffolds
C=CCNC(=O)Cn1c(COc2ccccc2C)nc2ccccc21,test_scaffolds
CCNC(=O)Cn1c(COc2ccccc2C)nc2ccccc21,test_scaffolds
CCNC(=O)Cn1c(COc2ccccc2Cl)nc2ccccc21,test_scaffolds
COc1ccccc1OCc1nc2ccccc2n1CC(N)=O,test_scaffolds
CCNC(=O)Cn1c(COc2ccccc2OC)nc2ccccc21,test_scaffolds
Cc1cccc(OCc2nc3ccccc3n2CC(=O)NC(C)C)c1,test_scaffolds
C=CCNC(=O)Cn1c(COc2cccc(C)c2)nc2ccccc21,test_scaffolds
Cc1cccc(OCc2nc3ccccc3n2CC(N)=O)c1,test_scaffolds
CCNC(=O)Cn1c(COc2cccc(C)c2)nc2ccccc21,test_scaffolds
C=CCNC(=O)Cn1c(COc2ccc(C)cc2)nc2ccccc21,test_scaffolds
Cc1ccc(OCc2nc3ccccc3n2CC(N)=O)cc1,test_scaffolds
CCNC(=O)Cn1c(COc2ccc(C)cc2)nc2ccccc21,test_scaffolds
Cc1ccc(C)c(OCc2nc3ccccc3n2CC(N)=O)c1,test_scaffolds
NC(=O)Cn1c(COc2ccc(Cl)cc2)nc2ccccc21,test_scaffolds
CCNC(=O)Cn1c(COc2ccc(Cl)cc2)nc2ccccc21,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CCOc1cccc(N)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CCOc1cccc(N)c1,test_scaffolds
Nc1ccccc1OCCC(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
Nc1cccc(OCCC(=O)Nc2ccc(F)c(Cl)c2)c1,test_scaffolds
CN(CCc1ccncc1)C(=O)COc1cccc(N)c1,test_scaffolds
O=C(Cn1c(-c2ccco2)nc2ccccc21)NC1CC1,test_scaffolds
CCOCC(=O)Nc1cc(C)nc2ccc(C(=O)OC)cc12,test_scaffolds
COCC(=O)Nc1cc(C)nc2ccc(C(=O)OC)cc12,test_scaffolds
CCOCC(=O)Nc1cc(C)nc2ccc(C(=O)OCC)cc12,test_scaffolds
CCOC(=O)c1ccc2nc(C)cc(NC(=O)COC)c2c1,test_scaffolds
CCOCC(=O)Nc1cc(C)nc2ccc(C(=O)OC(C)C)cc12,test_scaffolds
COCC(=O)Nc1cc(C)nc2ccc(C(=O)OC(C)C)cc12,test_scaffolds
CCOCC(=O)Nc1ccnc2ccc(Cl)cc12,test_scaffolds
COCC(=O)Nc1ccnc2ccc(Cl)cc12,test_scaffolds
COc1coc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)cc1=O,test_scaffolds
COc1coc(C(=O)Nc2ccc3[nH]ccc3c2)cc1=O,test_scaffolds
Cn1ccc2ccc(C(=O)Nc3ccc(C(N)=O)cc3)cc21,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
COCc1nnc(NC(=O)c2cccc(NC(=O)C3CC3)c2)s1,test_scaffolds
CSc1nnc(NC(=O)c2cccc(NC(=O)C3CC3)c2)s1,test_scaffolds
COc1cccc2c1ccn2CCC(=O)N1CCc2ccccc2C1,test_scaffolds
Cc1occc(=O)c1OCC(=O)Nc1ccc2[nH]ccc2c1,test_scaffolds
Cc1c(C(=O)Cn2nc(-c3ccco3)ccc2=O)c2ccccc2n1C,test_scaffolds
O=C(NCc1ccccc1)c1ccc(S(=O)(=O)c2ccccc2)o1,test_scaffolds
O=C(COc1ccc(F)cc1)NCCc1nc2ccccc2s1,test_scaffolds
O=C(NCc1cc(-c2ccccc2)no1)c1ccco1,test_scaffolds
O=C(NCc1cc(-c2ccc(Cl)cc2)no1)c1ccco1,test_scaffolds
Cc1ccc(-c2cc(CNC(=O)c3ccco3)on2)cc1,test_scaffolds
O=C(NCc1nc(-c2ccccc2)cs1)c1ccco1,test_scaffolds
O=C(NCc1nc(-c2ccc(Cl)cc2)cs1)c1ccco1,test_scaffolds
O=C(NCc1nc2ccccc2s1)c1cc(-c2ccccc2)on1,test_scaffolds
O=C(Cc1cc(-c2ccccc2)no1)NCc1cccnc1,test_scaffolds
Cc1ccc(CCN2CC(C(=O)Nc3ccc(F)cc3)CC2=O)cc1,test_scaffolds
Cc1nc(C(=O)NCc2cnn(C)c2)c(-c2ccccc2)s1,test_scaffolds
CSc1nsc(NC(=O)c2nc(C)sc2-c2ccccc2)n1,test_scaffolds
CCn1cc(N)cc1C(=O)N1CCCC1C(=O)NC,test_scaffolds
COc1cccc(CN(C)C(=O)c2cc(N)c[nH]2)c1,test_scaffolds
OC(COc1ccc2c(c1)OCO2)CSc1ccccn1,test_scaffolds
Cc1nnc(-c2sc(-c3ccccc3)nc2C)o1,test_scaffolds
CCc1nnc(-c2sc(-c3ccccc3)nc2C)o1,test_scaffolds
Cc1nc(-c2ccccc2)sc1-c1nnc(N)o1,test_scaffolds
CC(=O)Nc1ccc2c(c1)cc(C(N)=O)n2Cc1cccc(C)c1,test_scaffolds
CCC(=O)Nc1ccc2c(c1)cc(C(N)=O)n2Cc1cccc(C)c1,test_scaffolds
Cc1ccccc1N1C(=O)C2C3CC4C(OC1(C(C)C)C42)C3O,test_scaffolds
Cc1cccc(N2C(=O)C3C4CC5C(OC2(C(C)C)C53)C4O)c1,test_scaffolds
Cc1ccc(N2C(=O)C3C4CC5C(OC2(C(C)C)C53)C4O)cc1,test_scaffolds
CCOc1ccc(N2C(=O)C3C4CC5C(OC2(C(C)C)C53)C4O)cc1,test_scaffolds
CCC(C)(C#N)NC(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1c(Cl)ccc2c(NC(=O)c3cccnc3)ccnc12,test_scaffolds
Cc1cc(NC(=O)c2cccnc2)c2ccc(Cl)c(C)c2n1,test_scaffolds
O=C1CCc2c1cnc1nc(NCCc3ccccc3)[nH]c(=O)c21,test_scaffolds
Cc1nc2nccc(-c3ccc(OC(=O)c4ccccc4)cc3)n2n1,test_scaffolds
NS(=O)(=O)N1CCN(C(=O)CC2CC3CCC2C3)CC1,test_scaffolds
NS(=O)(=O)N1CCN(C(=O)CC2C=CCC2)CC1,test_scaffolds
CC1(F)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O,test_scaffolds
NS(=O)(=O)N1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
Cn1cc(-c2ccnc(N3CCOCC3)n2)c2ccccc21,test_scaffolds
C=CCn1cc(-c2ccnc(N3CCOCC3)n2)c2ccccc21,test_scaffolds
N#CCn1cc(-c2ccnc(N3CCOCC3)n2)c2ccccc21,test_scaffolds
OCCn1cc(-c2ccnc(N3CCOCC3)n2)c2ccccc21,test_scaffolds
COCCn1cc(-c2ccnc(N3CCOCC3)n2)c2ccccc21,test_scaffolds
NS(=O)(=O)c1cc(F)cc(NC(=O)NC2CCCCC2)c1,test_scaffolds
O=C(Nc1ccnc2c1ccc1ccccc12)c1cnccn1,test_scaffolds
Cc1cc(NC(=O)c2cnccn2)c2ccc3ccccc3c2n1,test_scaffolds
Cc1nn2c3c(nnc2c1-c1ccccc1)C(=O)CC3,test_scaffolds
CC(=O)Nc1ccc2c(c1)cc(C(N)=O)n2Cc1cccc(F)c1,test_scaffolds
CS(=O)(=O)NC1=NCN(CCCN2CCOCC2)CN1,test_scaffolds
CC(C)S(=O)(=O)NC1=NCN(CCCN2CCOCC2)CN1,test_scaffolds
O=c1c2cnc3ccnn3c2ccn1Cc1ccccc1,test_scaffolds
Cc1ccc(Cn2ccc3c(cnc4ccnn43)c2=O)cc1,test_scaffolds
COc1ccc(Cn2ccc3c(cnc4ccnn43)c2=O)cc1,test_scaffolds
O=c1c2cnc3ccnn3c2ccn1Cc1ccc(Cl)cc1,test_scaffolds
O=c1c2cnc3ccnn3c2ccn1Cc1ccccc1Cl,test_scaffolds
COc1ccccc1Cn1ccc2c(cnc3ccnn32)c1=O,test_scaffolds
COc1ccc(Cn2ccc3c(cnc4ccnn43)c2=O)cc1OC,test_scaffolds
O=c1c2cnc3ccnn3c2ccn1CCc1ccccc1,test_scaffolds
COc1ccc(CCn2ccc3c(cnc4ccnn43)c2=O)cc1,test_scaffolds
COc1ccccc1CCn1ccc2c(cnc3ccnn32)c1=O,test_scaffolds
O=c1c2cnc3ccnn3c2ccn1CCC1=CCCCC1,test_scaffolds
CCn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O,test_scaffolds
CCCn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O,test_scaffolds
CC(C)n1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O,test_scaffolds
O=c1c2cnc3c(-c4ccccc4)cnn3c2ccn1CCO,test_scaffolds
CC(C)(CO)n1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O,test_scaffolds
COCCn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O,test_scaffolds
COCCCn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O,test_scaffolds
O=c1c2cnc3c(-c4ccccc4)cnn3c2ccn1CCCO,test_scaffolds
CN(C)n1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O,test_scaffolds
CC(=O)Nn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O,test_scaffolds
CC(C)C(=O)Nn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O,test_scaffolds
COCC(=O)Nn1ccc2c(cnc3c(-c4ccccc4)cnn32)c1=O,test_scaffolds
CCc1nn2c(ncc3c(=O)n(CC)ccc32)c1-c1ccccc1,test_scaffolds
CCc1nn2c(ncc3c(=O)n(CCO)ccc32)c1-c1ccccc1,test_scaffolds
CCc1nn2c(ncc3c(=O)n(CCOC)ccc32)c1-c1ccccc1,test_scaffolds
CCc1nn2c(ncc3c(=O)n(CCCO)ccc32)c1-c1ccccc1,test_scaffolds
CCc1nn2c(ncc3c(=O)n(N(C)C)ccc32)c1-c1ccccc1,test_scaffolds
CCc1nn2c(ncc3c(=O)n(NC(N)=O)ccc32)c1-c1ccccc1,test_scaffolds
CCc1nn2c(ncc3c(=O)n(NC(C)=O)ccc32)c1-c1ccccc1,test_scaffolds
CCn1ccc2c(cnc3c(-c4ccccc4)c(C)nn32)c1=O,test_scaffolds
Cc1nn2c(ncc3c(=O)n(C(C)C)ccc32)c1-c1ccccc1,test_scaffolds
Cc1nn2c(ncc3c(=O)n(CCO)ccc32)c1-c1ccccc1,test_scaffolds
Cc1nn2c(ncc3c(=O)n(C(C)(C)CO)ccc32)c1-c1ccccc1,test_scaffolds
COCCn1ccc2c(cnc3c(-c4ccccc4)c(C)nn32)c1=O,test_scaffolds
COCCCn1ccc2c(cnc3c(-c4ccccc4)c(C)nn32)c1=O,test_scaffolds
Cc1nn2c(ncc3c(=O)n(CCCO)ccc32)c1-c1ccccc1,test_scaffolds
O=c1c2nnc3ccnn3c2ccn1CCN1CCOCC1,test_scaffolds
OCCn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
Cc1ccccc1OCc1nc2ccccc2n1CCO,test_scaffolds
Cc1cccc(OCc2nc3ccccc3n2CCO)c1C,test_scaffolds
Cc1ccc(OCc2nc3ccccc3n2CCO)c(C)c1,test_scaffolds
OCCn1c(COc2ccccc2Cl)nc2ccccc21,test_scaffolds
CC(O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
Cc1ccccc1OCc1nc2ccccc2n1CC(C)O,test_scaffolds
OCCCn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
Cc1ccccc1OCc1nc2ccccc2n1CCCO,test_scaffolds
c1coc(Cn2c(C3CCCO3)nc3ccccc32)c1,test_scaffolds
COCCN(Cc1cc(-c2cccs2)on1)C(=O)c1ccco1,test_scaffolds
Cc1nn2c(ncc3c(=O)n(N(C)C)ccc32)c1-c1ccccc1,test_scaffolds
Cc1nn2c(ncc3c(=O)n(NC(N)=O)ccc32)c1-c1ccccc1,test_scaffolds
CC(=O)Nn1ccc2c(cnc3c(-c4ccccc4)c(C)nn32)c1=O,test_scaffolds
CCn1ccc2c(cnc3c(-c4ccccc4)c(COC)nn32)c1=O,test_scaffolds
CCCn1ccc2c(cnc3c(-c4ccccc4)c(COC)nn32)c1=O,test_scaffolds
COCc1nn2c(ncc3c(=O)n(C(C)C)ccc32)c1-c1ccccc1,test_scaffolds
COCc1nn2c(ncc3c(=O)n(N(C)C)ccc32)c1-c1ccccc1,test_scaffolds
CCn1ccc2c(cnc3c(-c4ccc(F)cc4)cnn32)c1=O,test_scaffolds
CCCn1ccc2c(cnc3c(-c4ccc(F)cc4)cnn32)c1=O,test_scaffolds
CC(C)n1ccc2c(cnc3c(-c4ccc(F)cc4)cnn32)c1=O,test_scaffolds
O=c1c2cnc3c(-c4ccc(F)cc4)cnn3c2ccn1CCO,test_scaffolds
COCCn1ccc2c(cnc3c(-c4ccc(F)cc4)cnn32)c1=O,test_scaffolds
O=c1c2cnc3c(-c4ccc(F)cc4)cnn3c2ccn1CCCO,test_scaffolds
CN(C)n1ccc2c(cnc3c(-c4ccc(F)cc4)cnn32)c1=O,test_scaffolds
NC(=O)Nn1ccc2c(cnc3c(-c4ccc(F)cc4)cnn32)c1=O,test_scaffolds
CC(=O)Nn1ccc2c(cnc3c(-c4ccc(F)cc4)cnn32)c1=O,test_scaffolds
CCc1nn2c(ncc3c(=O)n(CC)ccc32)c1-c1ccc(F)cc1,test_scaffolds
CCn1ccc2c(cnc3c(-c4ccc(F)cc4)c(C)nn32)c1=O,test_scaffolds
CCCn1ccc2c(cnc3c(-c4ccc(F)cc4)c(C)nn32)c1=O,test_scaffolds
Cc1nn2c(ncc3c(=O)n(C(C)C)ccc32)c1-c1ccc(F)cc1,test_scaffolds
Cc1nn2c(ncc3c(=O)n(CCO)ccc32)c1-c1ccc(F)cc1,test_scaffolds
Cc1nn2c(ncc3c(=O)n(N(C)C)ccc32)c1-c1ccc(F)cc1,test_scaffolds
CCn1ccc2c(cnc3c(-c4ccc(Cl)cc4)cnn32)c1=O,test_scaffolds
O=c1c2cnc3c(-c4ccc(Cl)cc4)cnn3c2ccn1CCO,test_scaffolds
CN(C)n1ccc2c(cnc3c(-c4ccc(Cl)cc4)cnn32)c1=O,test_scaffolds
CCn1ccc2c(cnc3c(-c4ccc(Cl)cc4)c(C)nn32)c1=O,test_scaffolds
O=c1c2c(-c3ccc(F)cc3)n3ncnc3nc2ccn1-c1ccn[nH]1,test_scaffolds
CCCn1ccc2nc3ccn(N)c(=O)c3cc2c1=O,test_scaffolds
CCCCn1ccc2nc3ccn(N)c(=O)c3cc2c1=O,test_scaffolds
CC(C)CCn1ccc2nc3ccn(N)c(=O)c3cc2c1=O,test_scaffolds
CCCCCn1ccc2nc3ccn(N)c(=O)c3cc2c1=O,test_scaffolds
CC(C)n1ccc2nc3ccn(N)c(=O)c3cc2c1=O,test_scaffolds
Nn1ccc2nc3ccn(C4CCCC4)c(=O)c3cc2c1=O,test_scaffolds
Nn1ccc2nc3ccn(C4CCCCC4)c(=O)c3cc2c1=O,test_scaffolds
CC1CCCCC1n1ccc2nc3ccn(N)c(=O)c3cc2c1=O,test_scaffolds
CC1CCCC(n2ccc3nc4ccn(N)c(=O)c4cc3c2=O)C1C,test_scaffolds
COCCn1ccc2nc3ccn(N)c(=O)c3cc2c1=O,test_scaffolds
COCCCn1ccc2nc3ccn(N)c(=O)c3cc2c1=O,test_scaffolds
Nn1ccc2nc3ccn(Cc4ccco4)c(=O)c3cc2c1=O,test_scaffolds
CC(C)Cn1ccc2nc3ccn(N)c(=O)c3cc2c1=O,test_scaffolds
CCCn1ccc2nc3ccn(N(C)C)c(=O)c3cc2c1=O,test_scaffolds
CCCCn1ccc2nc3ccn(N(C)C)c(=O)c3cc2c1=O,test_scaffolds
CC(C)CCn1ccc2nc3ccn(N(C)C)c(=O)c3cc2c1=O,test_scaffolds
CCCCCn1ccc2nc3ccn(N(C)C)c(=O)c3cc2c1=O,test_scaffolds
CC(C)n1ccc2nc3ccn(N(C)C)c(=O)c3cc2c1=O,test_scaffolds
CCC(C)n1ccc2nc3ccn(N(C)C)c(=O)c3cc2c1=O,test_scaffolds
COCCn1ccc2nc3ccn(N(C)C)c(=O)c3cc2c1=O,test_scaffolds
COCCCn1ccc2nc3ccn(N(C)C)c(=O)c3cc2c1=O,test_scaffolds
CN(C)n1ccc2nc3ccn(C4CCCC4)c(=O)c3cc2c1=O,test_scaffolds
CN(C)n1ccc2nc3ccn(C4CCCCC4)c(=O)c3cc2c1=O,test_scaffolds
CN(C)n1ccc2nc3ccn(Cc4ccco4)c(=O)c3cc2c1=O,test_scaffolds
Nn1ccc2nc3ccn(CCC4=CCCCC4)c(=O)c3cc2c1=O,test_scaffolds
O=c1c2cc3c(=O)n(C4CC4)ccc3nc2ccn1Cc1ccccc1,test_scaffolds
OCCn1c(COc2ccccc2)nc2cc(C(F)(F)F)ccc21,test_scaffolds
OCCn1c(COc2ccccc2)nc2ccc(Cl)cc21,test_scaffolds
OCCn1c(COc2ccccc2)nc2cc(Cl)ccc21,test_scaffolds
Cc1ccc(C)c(-c2cncc(C(=O)NCc3ccccn3)c2)c1,test_scaffolds
Clc1ccc2c(c1)nc(C1CCCO1)n2Cc1ccco1,test_scaffolds
Clc1ccc2nc(C3CCCO3)n(Cc3ccco3)c2c1,test_scaffolds
Nc1cc(N)nc(SCc2cn3ccccc3n2)n1,test_scaffolds
O=C(Nc1cccc(O)c1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
COc1cc(CN2CCOC(COc3ccccc3)C2)cc(OC)c1,test_scaffolds
COc1ccc(CN2CCOC(COc3ccccc3)C2)c(OC)c1,test_scaffolds
OC(CN1CCOC(COc2ccccc2F)C1)c1ccccc1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1ccc(C(C)=O)cc1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1cccc(C(C)=O)c1,test_scaffolds
COc1ccc(CCSc2nc(N)cc(N)n2)cc1,test_scaffolds
COc1ccc(CN2CCOC(COc3ccccc3)C2)cc1OC,test_scaffolds
O=C(NCC1CC1)C1CCN(c2ccc3ccccc3c2)C1=O,test_scaffolds
Cc1cc(N2CCC(C(=O)NCc3ccco3)C2=O)ccc1F,test_scaffolds
Cc1cc(N2CCC(C(=O)N3CCOCC3)C2=O)ccc1F,test_scaffolds
Cc1cc(N2CCC(C(=O)N(C)Cc3ccco3)C2=O)ccc1F,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccccc1Br,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1cccc(Br)c1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1cc(Br)ccc1F,test_scaffolds
O=C(Nc1ccc2cn[nH]c2c1)c1ccc2[nH]cnc2c1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccc(F)cc1Br,test_scaffolds
O=C(NCCCOC1CCCCC1)c1ccccc1F,test_scaffolds
O=C(NCCCOCc1ccco1)c1ccc(F)cc1,test_scaffolds
O=C(NCCCOCc1ccco1)c1cc(Cl)ccc1F,test_scaffolds
Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2ncnc2n1,test_scaffolds
Cc1cc(Nc2cc(F)cc(F)c2)n2ncnc2n1,test_scaffolds
Cc1[nH]nc(-c2ccsc2)c1NC(=O)c1ccccc1,test_scaffolds
Cc1[nH]nc(-c2ccsc2)c1NC(=O)c1c(F)cccc1F,test_scaffolds
CCN(C)c1nnc(C(=O)N2CCOCC2)c2ccccc12,test_scaffolds
COC(=O)CCNS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
Nc1cc(N)nc(SCc2cc(F)cc3cccnc23)n1,test_scaffolds
O=C(CCn1cncn1)Nc1ccc(-c2cc[nH]n2)cc1,test_scaffolds
COC(=O)C1CCc2c(cnn2-c2ccc(F)cc2)C1,test_scaffolds
COC(=O)C1CCc2c(cnn2-c2ccccc2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(c2ccc3cn[nH]c3c2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(c2n[nH]c3ccccc23)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(c2c[nH]c3ccccc23)CC1,test_scaffolds
CC1CCC(C(C)C)C(NC(=O)c2ccc(=O)[nH]c2)C1,test_scaffolds
COc1ncccc1CNC(=O)c1cccc2[nH]ccc12,test_scaffolds
CC(C)(C)OC(=O)N1CCC(Sc2ccncc2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(Sc2ccccn2)C1,test_scaffolds
COC1CN(C(=O)OCc2ccccc2)CCC1=O,test_scaffolds
COc1ccc(C(C)Nc2ncccn2)cc1OC,test_scaffolds
COc1ccc(C(C)Nc2nc(C)cc(C)n2)cc1OC,test_scaffolds
O=C(NCc1cc[nH]n1)C1COc2ccccc2C1,test_scaffolds
O=C(CCNC(=O)c1ccoc1)NCc1cc[nH]n1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1Br,test_scaffolds
CCOC(=O)c1cc2c([nH]1)CCN(Cc1ccccc1)C2,test_scaffolds
N#Cc1c(C(F)(F)F)nc2ccc(Br)cc2c1N,test_scaffolds
CC(C)(C)OC(=O)N1CCC2(CC1)OC(=O)Nc1ccc(F)cc12,test_scaffolds
COC(=O)CC1NCCN(Cc2ccccc2)C1=O,test_scaffolds
CCc1nc2oc(C)c(C(=O)NCCOC)c2c(=O)n1CC,test_scaffolds
O=C(c1ccccc1F)N1CCOc2ccccc2C1,test_scaffolds
O=C(NCCN1CCOCC1)C1CCCc2c1[nH]c1ccccc21,test_scaffolds
Nc1cnc(N2CCN(c3ccccc3)CC2)nc1,test_scaffolds
Nc1cnc(N2CCN(c3ccc(F)cc3)CC2)nc1,test_scaffolds
Nc1cnc(N2CCN(c3cccc(Cl)c3)CC2)nc1,test_scaffolds
COc1ccccc1N1CCN(c2ncc(N)cn2)CC1,test_scaffolds
COc1ccc(CCNc2ncc(N)cn2)cc1OC,test_scaffolds
CC1C(=O)N(CC2CC2)c2ncccc2N1C(=O)NC1CC1,test_scaffolds
Cc1cccc(-c2csc(CC(=O)NC(C)(C)C)n2)c1,test_scaffolds
Cc1ccccc1-c1csc(CC(=O)NCc2cccnc2)n1,test_scaffolds
Cc1cc(NC(=O)C2CC(=O)N(CCC(C)C)C2)no1,test_scaffolds
CCCC(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
CCSc1nnc(SC2CCOC2=O)s1,test_scaffolds
COC(=O)C(C)Sc1nnc(Cc2ccccc2)n1C,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2CC(C)CC(C)C2)cc1,test_scaffolds
CCCNC(=O)CSc1nnc(SC2CCOC2=O)s1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)CSc2nc(C)cs2)C1,test_scaffolds
CC(Oc1ccc(-n2cnnn2)cc1)C(=O)N(C)C1CCCCC1,test_scaffolds
O=C(NCCc1ccc(C(F)(F)F)cc1)C1CCCO1,test_scaffolds
COc1ccc(Br)cc1CN(C)C(=O)C1CC1,test_scaffolds
CC(=O)NCCNC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
COc1ccccc1N1CCN(C(=O)C2CC=CCC2)CC1,test_scaffolds
O=C(Cc1cn2ccsc2n1)Nc1nc(-c2cccs2)cs1,test_scaffolds
Cc1cnc(C(=O)Nc2sc3c(c2C#N)CCC3)cn1,test_scaffolds
O=C(Nc1ccnn1C1CCCC1)c1cncc(Br)c1,test_scaffolds
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)C2CC2)CC1,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)NC(=O)CO3)CC1,test_scaffolds
COc1cc(C)ccc1OC(=O)c1ccc(CNC(N)=O)cc1,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1ccc(F)cc1F,test_scaffolds
CCOc1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,test_scaffolds
COc1ccc(COCC(O)Cn2cnc3ccccc32)cc1,test_scaffolds
Cc1ccc(C)c(OCC(O)CN2CCOCC2)c1C,test_scaffolds
CCOc1ccc(OCC(O)CN2CCOCC2)cc1,test_scaffolds
CCc1cccc(OCC(O)CN2CCOCC2)c1,test_scaffolds
CC1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CC(C)O1,test_scaffolds
CCc1ccc(C(=O)CCC(=O)N2CCNC(=O)C2)cc1,test_scaffolds
CSc1ccc(C(=O)CCC(=O)N2CCNC(=O)C2)cc1,test_scaffolds
O=C(Cn1ccc(C(F)(F)F)n1)N1CCOCC1,test_scaffolds
CC(C)(CNC(=O)C1CCCC1)N1CCOCC1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCCC(C(F)(F)F)C1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)C(C)C)CC2)cc1,test_scaffolds
CC1CCN(C(=O)C(C)Oc2cccc(C#N)c2)CC1,test_scaffolds
COc1ccc(NC(=O)Cn2ccccc2=O)cn1,test_scaffolds
CCOC(=O)c1csc(NC(=O)CCc2c(C)noc2C)n1,test_scaffolds
Cc1c(C(=O)Nc2nccs2)[nH]c2c1C(=O)CCC2,test_scaffolds
Cc1nc(NC(=O)CCc2c(C)noc2C)sc1C,test_scaffolds
Cc1noc(C)c1CCC(=O)NCCCN1CCCCCC1=O,test_scaffolds
Cc1cnc(NC(=O)c2[nH]c3c(c2C)C(=O)CCC3)s1,test_scaffolds
Cc1nc2ccc(NCC(=O)NC(C)(C#N)C3CC3)cc2s1,test_scaffolds
O=C1CN(S(=O)(=O)c2ccc3c(c2)CCO3)CCN1,test_scaffolds
O=S(=O)(c1ccc2c(c1)CCO2)N1CCCC(C(F)(F)F)C1,test_scaffolds
NC(=O)C1CCCCN1S(=O)(=O)c1ccc2c(c1)CCO2,test_scaffolds
O=C(CS(=O)(=O)c1ccc(F)cc1)N1CCc2ccccc21,test_scaffolds
CC1Cc2ccccc2N1C(=O)CS(=O)(=O)c1ccccc1F,test_scaffolds
COc1cc(C)c(NC(=O)NC2CCCCC2)cc1OC,test_scaffolds
O=C(Nc1ccccc1OC(F)F)c1cnc2sccn2c1=O,test_scaffolds
Cc1nnc(NC(=O)c2cnc3sccn3c2=O)s1,test_scaffolds
COc1ccc(CC(=O)NCCN2CCOCC2)c(OC)c1,test_scaffolds
Cc1ccsc1C(=O)NCCC(=O)N1CCCC1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1cc(F)c(F)cc1Cl,test_scaffolds
O=C(Nc1ccc2c(c1)CCC2)C1CCCN1C(=O)c1ccco1,test_scaffolds
CC1CCCCN1C(=O)c1cncn1-c1ccccc1,test_scaffolds
CCN(Cc1ccc(OC)c(F)c1)C(=O)C1CC1,test_scaffolds
O=C(COc1ccccc1C(=O)N1CCC1)Nc1ccccc1F,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N1CCCC(C(F)(F)F)C1,test_scaffolds
N#Cc1ccc(OCC(=O)N2CCCC(C(F)(F)F)C2)cc1,test_scaffolds
O=C(CCc1ccco1)NCc1nnc2ccccn12,test_scaffolds
COc1ccc(CC(=O)N(C)C(C)c2ccccc2)cc1,test_scaffolds
COc1ccccc1CC(=O)N(C)C(C)c1ccccc1,test_scaffolds
Cc1cc(C(=O)N2CC(C)OC(C)C2)sc1C,test_scaffolds
O=C(Nc1ncccc1O)c1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1c(C(=O)NC2CCOc3ccccc32)[nH]c2c1C(=O)CCC2,test_scaffolds
CCOc1ccc(CN(CC)C(=O)C2CC2)cc1OC,test_scaffolds
Cc1csc2nc(COc3ccccc3F)cc(=O)n12,test_scaffolds
CCN(C(=O)CSc1nnc(C(F)(F)F)n1C)C1=CCCCC1,test_scaffolds
CCN(C(=O)CSc1nncn1C)C1=CCCCC1,test_scaffolds
CS(=O)(=O)c1ccc(OCCOc2ccccc2F)cc1,test_scaffolds
CS(=O)(=O)c1ccc(OCCOc2ccccc2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(OCCOc2ccc(F)cc2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(OCCOc2ccc(C#N)cc2)cc1,test_scaffolds
CC(C)CCNC(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
O=C(NCCc1cccs1)c1cc(F)ccc1F,test_scaffolds
CSc1nnc(SC2CC(C)OC2=O)s1,test_scaffolds
CCSc1nnc(SC2CC(C)OC2=O)s1,test_scaffolds
Cc1cnc(NC(=O)c2cccnc2N2CCCC2)s1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(C(N)=O)c2)c(C)n1Cc1ccccc1,test_scaffolds
CCn1nnc2cc(C(=O)Nc3ccnn3C3CCCC3)ccc21,test_scaffolds
CCn1c(N)c(C(=O)CN2CCc3ccccc3C2)c(=O)[nH]c1=O,test_scaffolds
Cc1c(CNCCc2ccccc2F)cc(C#N)n1C,test_scaffolds
CC1CN(C(=O)COCc2nc3ccccc3s2)CC(C)O1,test_scaffolds
O=C(COCc1nc2ccccc2s1)N1CCOCC1,test_scaffolds
Cc1ccn2c(=O)cc(COc3ccc(-c4noc(C)n4)cc3)nc2c1,test_scaffolds
Cc1nc2ccccc2nc1Cn1cnc2sccc2c1=O,test_scaffolds
Cn1ccnc1SCc1nnnn1-c1ccccc1,test_scaffolds
COC(=O)c1cc(CNC(=O)c2ccc[nH]2)ccc1OC,test_scaffolds
CC(NC(=O)C1CCN(C(=O)c2ccco2)CC1)c1ccncc1,test_scaffolds
Cc1ccc(C(C)NC(=O)CN2C(=O)CCOc3ccccc32)o1,test_scaffolds
Cc1ccccc1OCCOc1ccc(S(N)(=O)=O)cc1,test_scaffolds
NS(=O)(=O)c1ccc(OCCOc2ccc(F)cc2)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(S(C)(=O)=O)cc2)c1C,test_scaffolds
Cc1csc(=O)n1CCC(=O)N1CC(C)OC(C)C1,test_scaffolds
CNC(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2,test_scaffolds
CCOC(=O)N1CCN(C(=O)CC2C=CCC2)CC1,test_scaffolds
Cc1csc(=O)n1CCC(=O)N1CCN(c2ccccc2O)CC1,test_scaffolds
COc1ccc(C)cc1CC(=O)NCCN1CCOCC1,test_scaffolds
O=C(NCCCOC1CCCCC1)c1ccncc1,test_scaffolds
O=C(NCCCOC1CCCCC1)C1CCCC1,test_scaffolds
Cc1c(CNCCc2cccc(F)c2)cc(C#N)n1C,test_scaffolds
CCc1nnc2n1N=C(c1cc(F)ccc1OC)CS2,test_scaffolds
Fc1ccc(-c2noc(CN3CCOCC3)n2)cc1,test_scaffolds
CCCn1nnnc1CN1CCN(C(C)=O)CC1,test_scaffolds
CCCCn1nnnc1CN1CCCC(C(F)(F)F)C1,test_scaffolds
c1ccc(-c2nnc(CN(Cc3ccco3)Cc3ccco3)o2)cc1,test_scaffolds
COc1ccc(CN(C)C(=O)c2cc(C(C)=O)c[nH]2)cc1F,test_scaffolds
CCc1nnsc1C(=O)N(C)Cc1ccccc1N1CCCC1,test_scaffolds
O=C(CCc1nc(-c2ccccn2)no1)N1CCOCC1,test_scaffolds
COc1ccc(Cl)cc1CC(=O)NCCN1CCOCC1,test_scaffolds
CC(NC(=O)c1cc(-c2ccccc2)[nH]n1)c1cccnc1,test_scaffolds
COCCn1nc(C(=O)N(C)C2CCCc3ccccc32)ccc1=O,test_scaffolds
COCCn1nc(C(=O)Nc2ccccn2)ccc1=O,test_scaffolds
CS(=O)(=O)Nc1ccc(-c2csc(CC(N)=O)n2)cc1,test_scaffolds
O=C1OCCC1N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
CN(C)C(=O)C1CN(Cc2ccc(C#N)cc2)c2ccccc2O1,test_scaffolds
O=c1[nH]ncc(NCc2ccc3c(c2)OCO3)c1Cl,test_scaffolds
CCN(CCCNc1cn[nH]c(=O)c1Cl)c1ccccc1,test_scaffolds
N#Cc1cccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)c1,test_scaffolds
CC(C)(CNC(=O)CCc1nc2ccccc2[nH]1)N1CCOCC1,test_scaffolds
NC(=O)c1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
Cc1c(C(=O)Nc2ccncc2)oc2c(F)cccc12,test_scaffolds
COCCN(Cc1cccs1)C(=O)c1ccccn1,test_scaffolds
N#Cc1oc2ccccc2c1NC(=O)CN1CCOCC1,test_scaffolds
CCOC(=O)c1ccoc1CNc1cccc(C#N)c1,test_scaffolds
CCc1ccc(C(=O)NCCCN2CCCC2=O)s1,test_scaffolds
COCCn1nc(C(=O)N2CCC(C)CC2)ccc1=O,test_scaffolds
O=C1CN(C(=O)Cn2nnc3ccccc3c2=O)CCN1,test_scaffolds
CCn1c(=O)c(C)nc2cc(C(=O)Nc3cc(C)on3)ccc21,test_scaffolds
COc1ccc(OC)c(C2CCCN2C(=O)c2cc(C)no2)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cc(C)no2)c(OC)c1,test_scaffolds
CC(=O)c1cc(C(=O)N(C)Cc2ccccc2F)n(C)c1,test_scaffolds
CC(=O)N1CCN(CC2CC2(Cl)Cl)CC1,test_scaffolds
Cc1cc2ncn(CC(=O)NC(C)c3ccco3)c2cc1C,test_scaffolds
CCCn1cnc2oc(C)c(C(=O)OCC)c2c1=O,test_scaffolds
O=C(CNc1ccccc1C(=O)NC1CC1)NC1CC1,test_scaffolds
COC(=O)CN(Cc1cccs1)CC1CCCO1,test_scaffolds
Cc1cc(C)n(CC(=O)Nc2nnc(C3CC3)s2)n1,test_scaffolds
Cc1cc(C)n(CC(=O)NCCc2ccc3c(c2)OCCO3)n1,test_scaffolds
O=C1CCc2cc(C(=O)NCc3cccs3)ccc2N1,test_scaffolds
CC(NC(=O)c1ccc2c(c1)CCC(=O)N2)c1nnc2ccccn12,test_scaffolds
CNC(=O)c1ccc(S(=O)(=O)NC2CCOc3ccccc32)cc1,test_scaffolds
NC(=O)c1ccc(S(=O)(=O)NC2CCOc3ccccc32)cc1,test_scaffolds
c1csc(-c2nc(CSc3ncn[nH]3)no2)c1,test_scaffolds
CC=CCSc1nnc(Cc2ccccc2)n1C,test_scaffolds
O=C(NCc1cccnc1)NC1CCSc2ccc(Cl)cc21,test_scaffolds
O=C1CCc2cc(C(=O)NCC3CCCO3)ccc2N1,test_scaffolds
CC(=O)N1CCN(C(=O)c2cccc(OCc3cscn3)c2)CC1,test_scaffolds
O=C(NCCCN1CCOCC1)c1cncn1-c1ccc(F)cc1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2nc3nc(C)cc(C)n3n2)C1,test_scaffolds
Cc1nc(C(=O)Nc2ccc(Cl)cn2)nn1-c1ccc(F)cc1,test_scaffolds
O=C(NCc1nnc2n1CCCCC2)c1cnn(-c2ccccc2)c1,test_scaffolds
CCCn1nc(C(=O)N2CCCC(C(F)(F)F)C2)ccc1=O,test_scaffolds
Cc1nc(-c2c[nH]c(C(=O)N3CCCC(C(F)(F)F)C3)c2)cs1,test_scaffolds
CCN(CC)C(=O)CN1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cc1ccnn1-c1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
CN(C(=O)CNC1=NS(=O)(=O)c2ccccc21)C1CCCC1,test_scaffolds
O=C(Cn1ccccc1=O)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
COCC(=O)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
Cc1nc(-c2ccc(OCc3nc(N)nc(N(C)C)n3)cc2)no1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)N(C)C(C)c2ccccc2)n(C)c1,test_scaffolds
CCOc1cc2c(cc1CNC(=O)Cn1cccn1)OC(C)C2,test_scaffolds
CC(=O)NC(C(=O)Nc1cnc2c(cnn2C(C)C)c1)C1CCCC1,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)Nc1nnc(C2CC2)s1,test_scaffolds
CCN(Cc1ccc2c(c1)OCO2)C(=O)CN1CCCC1=O,test_scaffolds
N#CC1(NC(=O)Cn2cnc3ccsc3c2=O)CCCCC1,test_scaffolds
Cc1ccccc1C(=O)NCC(=O)Nc1cc2c(cc1Cl)OCO2,test_scaffolds
CC(=O)N1CCN(CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)CC1,test_scaffolds
NS(=O)(=O)Cc1ccc(CNc2ncccn2)cc1,test_scaffolds
c1ccc(-n2nnnc2NCc2ccccc2Cn2cccn2)cc1,test_scaffolds
Cc1ccc(C(CNC(=O)c2ccc[nH]c2=O)N2CCOCC2)o1,test_scaffolds
NC(=O)C1CCN(C(=O)NCc2ccccc2Cn2cccn2)CC1,test_scaffolds
O=c1c2ccccc2ncn1CC(O)COCc1ccccc1,test_scaffolds
O=c1c2ccccc2ncn1CC(O)COCc1ccccc1F,test_scaffolds
O=c1c2ccccc2ncn1CC(O)COCc1ccccc1Cl,test_scaffolds
O=c1c2ccccc2ncn1CC(O)COCc1ccc(Cl)cc1,test_scaffolds
O=c1c2cc(Cl)ccc2ncn1CC(O)COCc1ccccc1,test_scaffolds
CCOC(=O)c1ccoc1CNc1ccc(C#N)cc1,test_scaffolds
CN(Cc1ccco1)c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1ccc2ccccc2n1,test_scaffolds
Cc1cc(C)n(CC(=O)N(C)C2CCCCCC2)n1,test_scaffolds
COC1CCN(C(=O)c2ccc3c(c2)CCC3)CC1,test_scaffolds
O=C(NCc1ccccc1Cn1ccnc1)c1cccs1,test_scaffolds
CN(CC(=O)NC(C)(C)C)c1cc(=O)n2ccccc2n1,test_scaffolds
CC(C)Cn1nnnc1SCCc1ccncc1,test_scaffolds
CC(C#N)Sc1nnnn1CCc1cccs1,test_scaffolds
Nc1nccnc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCCc2cccc(Cl)c2)cc1,test_scaffolds
CCCNC(=O)C(C)NC(=O)Nc1cccc2cccnc12,test_scaffolds
O=C(NCc1ccccc1Cn1cccn1)N1CCC(O)CC1,test_scaffolds
COc1ccccc1OCCNC(=O)NC1CCCC1,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)NC1CCCC1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
Cc1nc(NC(=O)Cc2c(C)nn(C)c2C)sc1C,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)Nc1nc(C(C)C)cs1,test_scaffolds
Cc1csc(=O)n1CCC(=O)N1CCOC(C)C1,test_scaffolds
Cn1c(COc2cccc3c2OC(C)(C)C3)cc(=O)n(C)c1=O,test_scaffolds
C=CCn1c(C)nnc1SCc1cccc2cccnc12,test_scaffolds
CCc1nc2ccccc2c(=O)n1CC(=O)NC1CCCC1,test_scaffolds
CCc1nc2ccccc2c(=O)n1CC(=O)NCc1ccc(C)cc1,test_scaffolds
CCc1nc2ccccc2c(=O)n1CC(=O)N(CC)Cc1ccccc1,test_scaffolds
CCc1nc2ccccc2c(=O)n1CC(=O)NCc1ccc(F)cc1,test_scaffolds
Cc1ccc(-c2noc(Cn3c(=O)[nH]c4ccccc4c3=O)n2)cc1,test_scaffolds
Nc1oncc1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
O=c1ccc(S(=O)(=O)N2CCCC2)cn1CC1CCCCO1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)N(C)CC1COc2ccccc2O1,test_scaffolds
CC(C)c1ccc(OCC(=O)Nc2nncs2)cc1,test_scaffolds
O=C(NC1CCN(C(=O)CN2CCCC2=O)CC1)c1ccccc1,test_scaffolds
O=C1OCCC1N1CCN(c2ccccc2F)CC1,test_scaffolds
Cc1nc(NC(=O)CN2CCN(c3ccccc3O)CC2)sc1C,test_scaffolds
N#Cc1cccc(C(=O)NCCCOCc2ccco2)c1,test_scaffolds
COCCOCC(=O)Nc1cccc(-c2csc(C)n2)c1,test_scaffolds
O=C(NCc1cccnc1)c1ccc(N2CCNC2=O)cc1,test_scaffolds
Cc1ccsc1CN(C)C(=O)c1ccc(N2CCNC2=O)cc1,test_scaffolds
CC(C)C(NC(=O)c1ccc(N2CCNC2=O)cc1)c1cccs1,test_scaffolds
N#Cc1ccc(NCCOc2ccccc2F)nc1,test_scaffolds
CC(CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccccc1,test_scaffolds
Cn1c(NCCc2ccccc2F)c(C#N)c(=O)n(C)c1=O,test_scaffolds
N#Cc1ccc(N2CCCC2c2ccc3c(c2)OCCCO3)nc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNc1ccc(C#N)cn1,test_scaffolds
COc1ccc(OCCNc2ccc(C#N)cn2)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)NC(c2ccccc2)C2CC2)CC1,test_scaffolds
O=C(c1ccccn1)N1CCN(Cc2nnc3n2CCCCC3)CC1,test_scaffolds
CN(C)c1ccc(C(=O)OC2CCCCNC2=O)cc1,test_scaffolds
O=C(CSc1nnnn1C1CC1)Nc1cccc2cccnc12,test_scaffolds
COc1ccc2nc(C(=O)N3CCNC(=O)C3)ccc2c1,test_scaffolds
CCCn1nc(C(=O)N2CCN(S(C)(=O)=O)CC2)ccc1=O,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cc1noc(C)c1CCC(=O)N1CCN(Cc2ccco2)CC1,test_scaffolds
CCc1sc(C(=O)N2CCOC(C)C2)cc1C,test_scaffolds
COCCn1nc(C(=O)N2CCCC(C(F)(F)F)C2)ccc1=O,test_scaffolds
Cn1nc(C(=O)N(CC(N)=O)c2ccccc2)c2ccccc2c1=O,test_scaffolds
O=C(NCc1nnc2n1CCC2)c1occc1-c1ccccc1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2nnc3n2CCCCC3)CC1,test_scaffolds
Cc1nnc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)s1,test_scaffolds
CCN(CC)C(=O)c1ccc(OCc2noc(C)n2)cc1,test_scaffolds
Cc1nc(NC(=O)CN2CCN(c3ccc(O)cc3)CC2)sc1C,test_scaffolds
O=C(c1c[nH]nc1-c1ccc2c(c1)OCCO2)N1CCCCC1,test_scaffolds
NS(=O)(=O)c1ccc(OCCOc2ccccc2F)cc1,test_scaffolds
Cc1ccc2c(c1)SC(C(=O)Nc1ccnn1C(C)C)C2,test_scaffolds
CN(C)c1nc(N)nc(CN2CCc3sccc3C2)n1,test_scaffolds
CN(Cc1ccsc1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1,test_scaffolds
N#Cc1ccc(N2CCC(C(=O)Nc3nncs3)CC2)nc1,test_scaffolds
O=C(c1cc(Cl)ccc1O)N1CCN(Cc2cccnc2)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3nnc4n3CCCCC4)CC2)o1,test_scaffolds
CC(=O)NCc1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1,test_scaffolds
NC(=O)N1CCCC(C(=O)Nc2ccc(NC(=O)C3CC3)cc2)C1,test_scaffolds
O=C(CSc1ncccc1Cl)Nc1nccs1,test_scaffolds
CC(=O)Nc1nc(CSc2ncccc2Cl)cs1,test_scaffolds
Cc1ccsc1CN(C)C(=O)C1CC(=O)Nc2ccccc21,test_scaffolds
CC(=O)c1ccccc1OCC(=O)N1CCc2sccc2C1,test_scaffolds
O=C1CC(C(=O)Nc2cccnc2)c2ccccc2N1,test_scaffolds
CN(Cc1ccco1)C(=O)c1ccc(OCC(F)(F)F)nc1,test_scaffolds
FC(F)(F)COCc1ccc(CNc2ncccn2)cc1,test_scaffolds
CN(C)S(=O)(=O)c1ccccc1CNc1ncccn1,test_scaffolds
O=C(c1ccc(Cn2cccn2)cc1)N(Cc1ccccn1)C1CC1,test_scaffolds
O=C(NCc1nnc2n1CCC2)c1ccc(OCC2CCCO2)cc1,test_scaffolds
CNC(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
Cc1oc(-c2cccs2)nc1CN1CCOCC1,test_scaffolds
Cc1oc(-c2cccs2)nc1CN1CCOC(C)C1,test_scaffolds
Cc1nnc(NC(=O)COc2ccc(C(F)(F)F)cc2)s1,test_scaffolds
O=C(c1cccc(F)c1)N1CCC(c2ccc(O)cc2)CC1,test_scaffolds
Cc1nnc(NC(=O)Cn2cc(Br)ccc2=O)s1,test_scaffolds
Cc1nnc(CSc2nc(Cc3cccs3)n[nH]2)o1,test_scaffolds
CNC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
NC(=O)C1CCN(C(=O)c2cc3ccccc3[nH]c2=O)CC1,test_scaffolds
O=C(NC1CCN(C(=O)c2ccco2)CC1)c1cccc2cccnc12,test_scaffolds
O=C(NC(C1CC1)C1CC1)c1cc(F)ccc1F,test_scaffolds
O=C(Nc1nc2ccccc2s1)c1cn(Cc2ccccc2)nn1,test_scaffolds
Cc1cc(=O)n2nc(N3CCN(Cc4ccccc4)CC3)sc2n1,test_scaffolds
CC(C)(C)c1cn2nc(N3CCOCC3)sc2n1,test_scaffolds
Cc1noc(Cn2cnc3c(Cl)cc(Cl)cc3c2=O)n1,test_scaffolds
Cc1noc(Cn2cnc3ccc(Br)cc3c2=O)n1,test_scaffolds
Cc1noc(Cn2cnc3ccc(Cl)cc3c2=O)n1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cnccn2)cc1OC,test_scaffolds
CC1CN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)CC(C)O1,test_scaffolds
CC1CC(C)CN(S(=O)(=O)N2CCCCCC2)C1,test_scaffolds
CC1CCN(S(=O)(=O)N2CCCCCC2)CC1,test_scaffolds
CC1CN(S(=O)(=O)N2CCCC(C(F)(F)F)C2)CC(C)O1,test_scaffolds
CC1CN(S(=O)(=O)NCc2ccc(C(N)=O)cc2)CC(C)O1,test_scaffolds
O=c1c2cccnc2ncn1CC(O)COCc1ccccc1F,test_scaffolds
COc1ccc(CN(C)S(=O)(=O)N2CC(C)OC(C)C2)cc1F,test_scaffolds
CC1CN(S(=O)(=O)NCCCN2CCCC2=O)CC(C)O1,test_scaffolds
CC(C)C(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1ccc(-c2noc(Cn3cnc(C#N)n3)n2)cc1F,test_scaffolds
CC(C)C(=O)Nc1ccc(CNC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
Cc1ccc(-c2noc(CN3CCOCC3)n2)cc1F,test_scaffolds
CC1CN(CCCNC(=O)Nc2cccnc2)CC(C)O1,test_scaffolds
O=S(=O)(NCc1ccccc1Cl)N1CCOCC1,test_scaffolds
O=S(=O)(NCc1cccc(Cl)c1)N1CCOCC1,test_scaffolds
COc1ccccc1CNS(=O)(=O)N1CCOCC1,test_scaffolds
CN(Cc1ccccc1Br)S(=O)(=O)N1CCOCC1,test_scaffolds
CN(Cc1cccc(Cl)c1Cl)S(=O)(=O)N1CCOCC1,test_scaffolds
CN(Cc1ccc(Br)cc1)S(=O)(=O)N1CCOCC1,test_scaffolds
CN(Cc1ccc(Cl)cc1)S(=O)(=O)N1CCOCC1,test_scaffolds
CN(Cc1ccccc1Cl)S(=O)(=O)N1CCOCC1,test_scaffolds
COc1cccc(CN(C)S(=O)(=O)N2CCOCC2)c1OC,test_scaffolds
O=C(NCC(F)(F)F)c1cnc2ccccn2c1=O,test_scaffolds
CN(Cc1ccc(F)cc1)S(=O)(=O)N1CCOCC1,test_scaffolds
CC(NS(=O)(=O)N1CCOCC1)c1ccccc1F,test_scaffolds
CC(NS(=O)(=O)N1CCOCC1)c1cccc(F)c1,test_scaffolds
CC(NS(=O)(=O)N1CCOCC1)c1ccc(F)c(F)c1,test_scaffolds
NC(=O)c1ccc(CNS(=O)(=O)N2CCOCC2)cc1,test_scaffolds
CN(C1CCCc2ccccc21)S(=O)(=O)N1CCOCC1,test_scaffolds
COc1ccc(CN(C)S(=O)(=O)N2CCOCC2)cc1F,test_scaffolds
CCN(Cc1cccc(F)c1)S(=O)(=O)N1CCOCC1,test_scaffolds
COc1ccc(OC)c(C(C)NS(=O)(=O)N2CCOCC2)c1,test_scaffolds
CNC(=O)c1ccc(CN(C)S(=O)(=O)N2CCOCC2)cc1,test_scaffolds
CN(Cc1ccccc1N1CCCC1)S(=O)(=O)N1CCOCC1,test_scaffolds
O=S(=O)(NCc1ccc(Cn2cccn2)cc1)N1CCOCC1,test_scaffolds
O=C1CCCN1CCCNS(=O)(=O)N1CCOCC1,test_scaffolds
CC1CN(S(=O)(=O)NCCc2cn3ccccc3n2)CC(C)O1,test_scaffolds
O=S(=O)(NCCc1cn2ccccc2n1)N1CCOCC1,test_scaffolds
NC(=O)Cc1csc(NC(=O)Cc2cnn(-c3ccccc3)c2)n1,test_scaffolds
OC(CN1CCOCC1)CN1CCN(c2nccs2)CC1,test_scaffolds
FC(F)(F)c1ccc(-c2noc(CN3CCOCC3)n2)cc1,test_scaffolds
CNC(=O)C1CN(Cc2cccc3cccnc23)c2ccccc2O1,test_scaffolds
Cc1oc(-c2ccccc2)nc1CC(=O)NCCCN1CCOCC1,test_scaffolds
O=C(Cc1ccc(C(F)(F)F)cc1)NCCN1CCOCC1,test_scaffolds
CC(C)Cc1noc(CSc2nccn2C2CC2)n1,test_scaffolds
Cc1ccnc(NC(=O)C2CC(=O)N(C3CC3)C2)c1,test_scaffolds
N#Cc1ccc(N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)nc1,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(C3CC3)C2)n1,test_scaffolds
Cc1cc(C(=O)NCc2nnc3n2CCCCC3)on1,test_scaffolds
CCc1ccc(C(=O)NCc2nnc3n2CCCCC3)s1,test_scaffolds
CC(=O)c1ccc(C(=O)NCc2nnc3n2CCCCC3)s1,test_scaffolds
Cc1noc(C)c1CSc1nccc(C(F)(F)F)n1,test_scaffolds
CNC(=O)C1CCN(C(=O)COc2cccc(F)c2)CC1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2cc(C)no2)c1,test_scaffolds
Cc1cc(C)n2nc(C(=O)NCCN3CC(C)OC(C)C3)nc2n1,test_scaffolds
CNc1snc(C)c1C(=O)NCCCN1CCCCCC1=O,test_scaffolds
COCC(C)NC(=O)c1ccc(OCc2noc(C)n2)cc1,test_scaffolds
Cc1cccnc1NC(=O)C1CC(=O)N(C2CC2)C1,test_scaffolds
CN(CC(=O)NC(C)(C)C)C(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
Cn1cccc1C1CCCCCN1C(=O)c1ccoc1,test_scaffolds
CC(=O)NC(C(=O)N1CCN(S(C)(=O)=O)CC1)C1CCCC1,test_scaffolds
CCc1nc(CSc2nnc(SC)s2)cs1,test_scaffolds
Cc1ccc(-c2noc(C(C)N3CCOCC3)n2)cc1F,test_scaffolds
CCc1noc(CSc2n[nH]c(=O)n2C2CC2)n1,test_scaffolds
CC(C)c1noc(CSc2nccn2C2CC2)n1,test_scaffolds
CCc1noc(CSc2nccn2C2CC2)n1,test_scaffolds
NC(=O)c1cccnc1Sc1ccc(Br)cc1,test_scaffolds
COC(=O)c1cccc(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
NS(=O)(=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
NS(=O)(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
Cc1nc(CCNC(=O)c2occc2COc2ccccc2)cs1,test_scaffolds
COC(=O)c1cccnc1Sc1ccc(NC(C)=O)cc1,test_scaffolds
O=C(NCc1nnc2n1CCC2)c1cc(Cl)c2c(c1)OCO2,test_scaffolds
O=C(NCc1nnc2n1CCC2)c1cccc(OCC2CCCO2)c1,test_scaffolds
Cc1nc(CSc2ccccc2C(=O)NCc2ccco2)no1,test_scaffolds
Cc1noc(C(C)Sc2nccn2C2CC2)n1,test_scaffolds
O=C(COc1ccccc1F)N1CCC2(CC1)OCCO2,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)Nc1cccc(NC(=O)NC2CC2)c1,test_scaffolds
O=C(Cc1ccc2c(c1)CCCC2)NCc1nnc2n1CCC2,test_scaffolds
O=C(Nc1ccc(Cl)c2cccnc12)c1cccnc1,test_scaffolds
Cc1nc(CCNc2cccc(F)c2C#N)cs1,test_scaffolds
CN(C(=O)Cn1cnc2sccc2c1=O)C1=CCCC1,test_scaffolds
Cn1ncc2c(=O)n(CC(O)COc3ccccc3F)cnc21,test_scaffolds
CC(C)Cc1nc(CSc2nccn2C2CC2)no1,test_scaffolds
CN(C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1)C1CCCCC1,test_scaffolds
O=C(Nc1ccc(N2CCOCC2)cn1)C1COc2ccccc2C1,test_scaffolds
O=C(CCN1C(=O)COc2ccccc21)NCc1ccc(O)cc1,test_scaffolds
CC1Oc2ccccc2N(CCC(=O)NCc2ccc(O)cc2)C1=O,test_scaffolds
CC(C)(C)C(=O)NC1CCN(C(=O)C2CC2)CC1,test_scaffolds
O=C(NC(c1ccccc1)c1ccccc1)c1cnn2cccnc12,test_scaffolds
CC(C)(C)c1noc(CN2CCN(C(=O)c3cccs3)CC2)n1,test_scaffolds
CC(C)(C)c1noc(CSc2nccn2C2CC2)n1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)c2cccnc12,test_scaffolds
FC(F)(F)c1ccnc(Oc2ccc(-n3ccnc3)cc2)n1,test_scaffolds
O=S(=O)(c1cn[nH]c1)N(Cc1ccsc1)C1CC1,test_scaffolds
O=C(C1CC1)N1CCC(Nc2ncnc3sccc23)CC1,test_scaffolds
CCc1cc2c(NC3CCN(C(=O)C4CC4)CC3)ncnc2s1,test_scaffolds
O=C(Cc1csc(-c2ccco2)n1)NCCN1CCOCC1,test_scaffolds
NC(=O)c1ccc(S(=O)(=O)NCC2CC2)cc1,test_scaffolds
CC1CN(S(=O)(=O)N(C)Cc2ccc(F)cc2F)CC(C)O1,test_scaffolds
CCC(C)(C)NC(=O)Cc1csc(-c2ccco2)n1,test_scaffolds
COc1ccc(OC)c(CNS(=O)(=O)N2CCOCC2)c1,test_scaffolds
O=C(Cc1csc(-c2ccco2)n1)NCC(F)(F)F,test_scaffolds
Cc1cccc(C(=O)N2CCN(CCOc3ccccc3)CC2)n1,test_scaffolds
Fc1ccc(-c2nc(CSc3ncn[nH]3)co2)cc1,test_scaffolds
CNC(=O)CN(C)C(=O)Cc1csc(-c2ccco2)n1,test_scaffolds
Cc1cccc(C(=O)NCc2cn3cc(Cl)ccc3n2)n1,test_scaffolds
CS(=O)(=O)c1ccc(OCc2coc(-c3ccc(F)cc3)n2)cc1,test_scaffolds
CC1c2cccn2CCN1C(=O)CCc1cccnc1,test_scaffolds
O=C(NCCCN1CCOCC1)c1csc(-c2ccco2)n1,test_scaffolds
CC(Nc1ccc(N2CCCC2=O)cc1)c1nc(C(C)(C)C)no1,test_scaffolds
Cc1ccc(-c2nc(CSc3ncn[nH]3)co2)c(C)c1,test_scaffolds
O=C(CSc1nncc2ccccc12)NC1CCCc2ccccc21,test_scaffolds
Cc1cc(NC(=O)CSc2nncc3ccccc23)no1,test_scaffolds
CC1CCC(C(C)C)C(OCC(=O)NCc2nnc3n2CCC3)C1,test_scaffolds
O=C(NCCc1ccc(F)cc1)N(Cc1ccccn1)C1CC1,test_scaffolds
COCC(C)NS(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
COc1ncccc1C(=O)NCCc1cccs1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCCC2C(N)=O)c2cccnc12,test_scaffolds
CNC(=O)CN(C)S(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
COc1ncccc1C(=O)NCC(c1cccs1)N1CCOCC1,test_scaffolds
CC(=O)N1CCCN(S(=O)(=O)N2CCC(C)CC2)CC1,test_scaffolds
COCCNS(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
CC1CCN(S(=O)(=O)NCCc2cn3ccccc3n2)CC1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)N(C)CC1CCCCC1,test_scaffolds
CC1CCN(S(=O)(=O)NCCc2cccnc2)CC1,test_scaffolds
COc1ncccc1C(=O)N1CCN(Cc2cccs2)CC1,test_scaffolds
CN1CCc2nc(NC(=O)C3(c4ccc(F)cc4)CC3)sc2C1,test_scaffolds
COc1cccc(CN(C)C(=O)C2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2nncs2)cc1NS(C)(=O)=O,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)Nc2ccccn2)C1,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)Nc2ccc(Cl)cn2)C1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)N(Cc2ccco2)C2CC2)c1,test_scaffolds
N#Cc1cccc(S(=O)(=O)N(Cc2ccco2)C2CC2)c1,test_scaffolds
N#Cc1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)cc1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)N(Cc2ccco2)C2CC2)c1,test_scaffolds
CC(c1cc2ccccc2o1)N(C)S(=O)(=O)N1CCOCC1,test_scaffolds
CC1CN(S(=O)(=O)N(C)Cc2ccc(F)c(F)c2)CC(C)O1,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)Nc2cnc3ccccc3c2)C1,test_scaffolds
CCC1CN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CCO1,test_scaffolds
CC(C)c1noc(C(C)Nc2ccc(N3CCCC3=O)cc2)n1,test_scaffolds
CCCCc1noc(C(C)Nc2ccc(N3CCCC3=O)cc2)n1,test_scaffolds
CCCc1noc(C(C)Nc2ccc(N3CCCC3=O)cc2)n1,test_scaffolds
CC(C)c1noc(C(C)Sc2nnnn2CC2CCCO2)n1,test_scaffolds
CCCc1noc(C(C)Sc2nnnn2CC2CCCO2)n1,test_scaffolds
NC(=O)c1ccc(CN(CC(O)c2ccccc2)C2CC2)cc1,test_scaffolds
NC(=O)c1ccc(CN(CC(O)c2ccc(Cl)cc2)C2CC2)cc1,test_scaffolds
Cn1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,test_scaffolds
CCC(C)(C)NC(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
CC(NC(=O)c1ccn(C)c(=O)c1)c1ccc2c(c1)OCCO2,test_scaffolds
CCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccn(C)c(=O)c1,test_scaffolds
CC(NC(=O)C1CC1C)c1ccc(OC(F)F)cc1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1cccc(C(N)=O)c1,test_scaffolds
COc1ccc2c(c1)CCCN2C(=O)c1cccc(OCC(N)=O)c1,test_scaffolds
NC(=O)COc1cccc(C(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
O=C(CCc1ccccc1)N(Cc1ccco1)C1CC1,test_scaffolds
O=C(c1ccc(F)cc1F)N(Cc1ccco1)C1CC1,test_scaffolds
O=C(c1cc(F)cc(F)c1)N(Cc1ccco1)C1CC1,test_scaffolds
COCc1ccc(C(=O)N(Cc2ccco2)C2CC2)cc1,test_scaffolds
Cc1cccc(C(=O)N(Cc2ccco2)C2CC2)n1,test_scaffolds
CCNC(=O)CN1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
NC(=O)c1cc(NC(=O)C2CCCCC2)ccc1Cl,test_scaffolds
Cc1ccc2nc(C)cc(C(=O)NCCCNS(C)(=O)=O)c2c1,test_scaffolds
O=C(CC1C=CCC1)N1CCOC(c2ccc(F)cc2)C1,test_scaffolds
O=S(=O)(CCN1CCOC(c2ccc(F)cc2)C1)c1ccccc1,test_scaffolds
Cc1cc(NCc2nc(-c3ccsc3)no2)ccc1-n1cnnn1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)N(C)C1CCCCC1,test_scaffolds
CS(=O)(=O)N1CCC(NC(=O)c2cncn2-c2ccccc2)CC1,test_scaffolds
CC1CN(S(=O)(=O)N(C)Cc2ccc(C(N)=O)cc2)CC(C)O1,test_scaffolds
CN(Cc1ccc(C(N)=O)cc1)S(=O)(=O)N1CCOCC1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N(Cc1ccc(C(N)=O)cc1)C1CC1,test_scaffolds
CNC(=O)Cc1ccc(NC(C)C(=O)Nc2sccc2C#N)cc1,test_scaffolds
Cc1cnc(C(=O)Nc2cccc(OCC3CCCO3)c2)cn1,test_scaffolds
O=C(NCCc1ccc2c(c1)OCCO2)c1cc(C2CC2)[nH]n1,test_scaffolds
CS(=O)(=O)NCCCNC(=O)c1occc1-c1ccccc1,test_scaffolds
CCC1CN(C(=O)c2ccc(C(C)=O)s2)CCO1,test_scaffolds
Cc1nn(CCn2c(=O)oc3ccccc32)c(=O)c(C#N)c1C,test_scaffolds
CCOc1ccc(-c2noc(CN3CCOC(C)C3)n2)cc1,test_scaffolds
O=C(NC1CC1)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
O=C(NCc1cccs1)C1CCCN(c2cnccn2)C1,test_scaffolds
CC(NC(=O)C1CCCN(c2cnccn2)C1)c1cccs1,test_scaffolds
CCC(C)NC(=O)CN1CCN(S(=O)(=O)N2CCCC2)CC1,test_scaffolds
CCCNC(=O)C(C)N1CCN(S(=O)(=O)N2CCCC2)CC1,test_scaffolds
CCC1c2ccsc2CCN1Cc1nnnn1C1CC1,test_scaffolds
CCNC(=O)CN1CCN(S(=O)(=O)N2CCCC2)CC1,test_scaffolds
CC1CCCCC1N(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1,test_scaffolds
NS(=O)(=O)c1ccc(Cl)c(C(=O)NCCC2CCCC2)c1,test_scaffolds
CC1CCCCC1N(C)C(=O)c1ccn(C)c(=O)c1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)N3CCOC(c4ccccc4)C3)c2n1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)c2cnn3c(C)cc(C)nc23)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccccc2OCc2ccncc2)CC1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NCc2cccc(F)c2)n(C)c1,test_scaffolds
N#Cc1ccc(CNC(=O)CCN2C(=O)COc3ccccc32)cc1,test_scaffolds
Cc1ccc(C(=O)N2c3ccccc3C(C(N)=O)CC2C)cc1F,test_scaffolds
CC1CC(C(N)=O)c2ccccc2N1C(=O)c1cc(Cl)ccc1F,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)Cc1ccc(Br)cc1,test_scaffolds
O=C(C1CCCO1)N(Cc1cccs1)C1CC1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2cccnc2OCC(F)(F)F)o1,test_scaffolds
CN(Cc1ccco1)C(=O)c1cccnc1OCC(F)(F)F,test_scaffolds
CN(Cc1ccco1)C(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1,test_scaffolds
Cc1cc(CS(=O)(=O)c2ccc(C(F)(F)F)cn2)on1,test_scaffolds
CNS(=O)(=O)c1ccc(CNC(=O)c2cc(C(C)=O)c[nH]2)cc1,test_scaffolds
CCN(Cc1ccco1)C(=O)CN1C(=O)CCOc2ccccc21,test_scaffolds
CCN(Cc1ccccc1C)C(=O)c1cc(S(=O)(=O)NC)cn1C,test_scaffolds
CC(c1cccc(Cl)c1)N(C)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
O=C(c1ccc(=O)[nH]c1)N1CCN(C(=O)c2cccc(F)c2)CC1,test_scaffolds
CCN(Cc1ccccc1Cl)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
Cc1ccsc1CNC(=O)c1ccc(N2CCNC2=O)cc1,test_scaffolds
Cc1ccc(OCC(C)Nc2ccc(C#N)cn2)cc1,test_scaffolds
Cc1ccc(OCC(C)Nc2ncccc2C#N)cc1,test_scaffolds
Cc1ccc(OCC(C)NC(=O)c2cc(Br)c[nH]2)cc1,test_scaffolds
CNC(=O)c1cccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)c1,test_scaffolds
Cc1ccc2c(c1)SC(C(=O)N=c1[nH]cn[nH]1)C2,test_scaffolds
CCCC(NC(=O)NCc1ccc(-n2ccnc2)nc1)c1ccccc1,test_scaffolds
Cc1ccsc1CN(C)C(=O)C1CCCN(c2cnccn2)C1,test_scaffolds
CNS(=O)(=O)c1ccc(CNc2ncccn2)cc1,test_scaffolds
CNC(=O)c1cccc(CNc2nn3cc(C(C)(C)C)nc3s2)c1,test_scaffolds
COC(=O)c1cc(NCC(=O)NCc2ccco2)c(F)cc1F,test_scaffolds
CC(=O)Nc1cccc(C(=O)N(C2CCCC2)C2CC2)c1,test_scaffolds
Cc1noc(C(C)N2CCN(C(=O)c3ccoc3)CC2)n1,test_scaffolds
CC1CN(Cc2nc3cc(Cl)ccc3c(=O)[nH]2)C(C)CO1,test_scaffolds
COc1cc2nc(CN3CC(C)OCC3C)[nH]c(=O)c2cc1OC,test_scaffolds
COc1ccc(-c2noc(CN3CC(C)OCC3C)n2)cc1OC,test_scaffolds
COc1ccc(-c2noc(CN3CC(C)OCC3C)n2)cc1,test_scaffolds
CC1CN(Cc2nc(-c3ccc(F)cc3)no2)C(C)CO1,test_scaffolds
COc1ccccc1-c1noc(CN2CC(C)OCC2C)n1,test_scaffolds
CC1CN(Cc2nc(-c3ccco3)no2)C(C)CO1,test_scaffolds
CC(=O)N1CCCN(S(=O)(=O)N2CCCC(C)C2)CC1,test_scaffolds
CCOc1ncccc1CNS(=O)(=O)N1CCOCC1,test_scaffolds
COCc1ccccc1CNS(=O)(=O)N1CC(C)OC(C)C1,test_scaffolds
CC1CN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)C(C)CO1,test_scaffolds
CNC(=O)c1cccc(CNS(=O)(=O)N2CC(C)OC(C)C2)c1,test_scaffolds
COc1cccc(-c2csc(-c3c(C)c(C)nn(C)c3=O)n2)c1,test_scaffolds
Cc1cc(NC(=O)C(C)Nc2cccc(CN3CCCC3=O)c2)on1,test_scaffolds
CC(NC(=O)C1CC1)c1ccc(C(F)(F)F)cc1,test_scaffolds
CC(Oc1ccccc1C#N)C(=O)NCCCN1CCCCCC1=O,test_scaffolds
CC(CO)NS(=O)(=O)c1c[nH]c2ncccc12,test_scaffolds
Cc1cc(NC(=O)C2CC(=O)N(CC(C)C)C2)no1,test_scaffolds
CC(=O)c1cc(C(=O)N2CCn3cccc3C2C)n(C)c1,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NCCCn3cccn3)ccc21,test_scaffolds
O=S(=O)(NCCCn1cccn1)c1ccc2c(c1)CCC2,test_scaffolds
CC1CN(S(=O)(=O)N(C)Cc2cccc(C#N)c2)CC(C)O1,test_scaffolds
COC(=O)c1ccc(CN(C)c2ncccn2)cc1,test_scaffolds
O=C1CC(C(=O)NCCCn2cccn2)c2ccccc2N1,test_scaffolds
Cn1c(N)c(C(=O)CN2CCOc3ccccc32)c(=O)n(C)c1=O,test_scaffolds
CNC(=O)C1CN(Cc2ncc(C(C)(C)C)o2)c2ccccc2O1,test_scaffolds
Cc1cc(NC(=O)c2ccc(OCC3CCCO3)cc2)n(C)n1,test_scaffolds
Cc1cc(NC(=O)Cc2ccc3c(c2)OCCO3)n(C)n1,test_scaffolds
Cc1nc(-c2ccc(OCc3cc(=O)n4c(C)cccc4n3)cc2)no1,test_scaffolds
CCc1cc(C(=O)N(C)Cc2cc(C)on2)sc1C,test_scaffolds
Cc1ccc(-c2nc(CC(=O)NC(C)C)cs2)o1,test_scaffolds
O=C(CCc1ccc(F)c(F)c1)NCC1CCCO1,test_scaffolds
O=C(CCC1CCCO1)Nc1nc2ccccc2s1,test_scaffolds
CC(C)N1CC(C(=O)Nc2nc(-c3ccccn3)cs2)CC1=O,test_scaffolds
CC(C)(CNC(=O)c1cn(-c2ccccc2)nn1)N1CCOCC1,test_scaffolds
O=C(NCCCN1CCCCCC1=O)c1cn(-c2ccccc2)nn1,test_scaffolds
O=C(Nc1nncs1)C1CC(=O)N(CC2CC2)C1,test_scaffolds
CN(CC(=O)Nc1cnc2ccccc2c1)S(C)(=O)=O,test_scaffolds
CN(CC(=O)NCCc1cccc2cccnc12)S(C)(=O)=O,test_scaffolds
O=C(Nc1ccc(-n2cncn2)nc1)C1CC(=O)N(CC2CC2)C1,test_scaffolds
O=C(Nc1ccc(-n2ccnc2)nc1)C1CC(=O)N(CC2CC2)C1,test_scaffolds
CCOCc1ccccc1CNC(=O)C1CCCN(C(=O)C(C)C)C1,test_scaffolds
CC(NC(=O)CCc1cccc(F)c1)C1CCCO1,test_scaffolds
CC(NC(=O)C1CCN(c2ccc3nncn3n2)CC1)C1CCCO1,test_scaffolds
Cc1cc(C(=O)N2CCCc3cc(Cl)ccc32)on1,test_scaffolds
O=C(Nc1cccc(N2CCOC2=O)c1)c1ccc2c(c1)OCO2,test_scaffolds
O=C1CC(C(=O)NCCc2ccsc2)c2ccc(F)cc2N1,test_scaffolds
O=C1CC(C(=O)NCCc2ccsc2)c2ccccc2N1,test_scaffolds
Cc1nc(NC(=O)C2CCCO2)sc1-c1ccccc1,test_scaffolds
CC1COCCN1C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
Cc1csc(=O)n1CCC(=O)NCC(C)N1CCc2ccccc21,test_scaffolds
Cc1nc(C(=O)NCC(C)N2CCOCC2)nn1-c1ccc(F)cc1,test_scaffolds
CC(CNC(=O)c1cnc2ccccc2n1)N1CCOCC1,test_scaffolds
COc1ccc2oc(C(=O)NCC(C)N3CCOCC3)c(C)c2c1,test_scaffolds
Cc1cc(C(=O)NCc2cccnc2OCC(F)(F)F)on1,test_scaffolds
Cc1ccc(C(=O)NCc2cccnc2OCC(F)(F)F)o1,test_scaffolds
O=C(NCc1cccnc1OCC(F)(F)F)C1CCCC1,test_scaffolds
O=C(Nc1cccc(Oc2cnccn2)c1)C1CCC1,test_scaffolds
Cc1nc(-c2ccc(CC(=O)N3CCNC(=O)C3)cc2)cs1,test_scaffolds
O=C(NCCNc1ccc(C(F)(F)F)cn1)c1cccs1,test_scaffolds
Cc1noc(C)c1CC(=O)NCCNc1ccc(C(F)(F)F)cn1,test_scaffolds
CC(=O)N1CCCC1C(=O)NCCNc1ccc(C(F)(F)F)cn1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NCc1ccnc(-n2cccn2)c1,test_scaffolds
O=C(Cc1ccccc1F)NCc1ccnc(-n2cccn2)c1,test_scaffolds
O=C(Cc1cccc(F)c1)NCc1ccnc(-n2cccn2)c1,test_scaffolds
Cc1ccccc1CC(=O)NCc1ccnc(-n2cccn2)c1,test_scaffolds
O=C(NCc1ccnc(-n2cccn2)c1)c1ccoc1,test_scaffolds
O=C1CCc2cc(C(=O)NCCc3ccsc3)ccc2N1,test_scaffolds
O=C(NCc1cccnc1-n1cccn1)C1CCC1,test_scaffolds
CCc1ccc(C(=O)N2CCCC(C(F)(F)F)C2)o1,test_scaffolds
CCc1ccc(C(=O)N2CCc3sccc3C2)o1,test_scaffolds
CCc1ccc(C(=O)N2CCN(C(C#N)c3ccc(F)cc3)CC2)o1,test_scaffolds
CCc1ccc(C(=O)NCCc2csc(C)n2)o1,test_scaffolds
CCc1ccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)o1,test_scaffolds
O=C(NC1CC1)C1CCCN1c1nc2ccccc2s1,test_scaffolds
Cn1cccc1C(=O)CN1CCN(c2cnccn2)CC1,test_scaffolds
CCC1CN(CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)CCO1,test_scaffolds
Cc1cccn2c(=O)cc(CN3CCOc4ccccc43)nc12,test_scaffolds
Nc1c(C(=O)CN2CCOc3ccccc32)c(=O)[nH]c(=O)n1C1CC1,test_scaffolds
c1ccc2c(c1)OCCN2Cc1nc(C2CC2)no1,test_scaffolds
CCCCN(C)S(=O)(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CCCCN(C)S(=O)(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
CC1COCCN1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
CC(NS(=O)(=O)N1CCOCC1)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
O=S(=O)(NCc1cccc(F)c1)N1CCOCC1,test_scaffolds
CC(=O)N1CCc2cc(NC(C)c3nc(C(C)(C)C)no3)ccc21,test_scaffolds
CCCc1noc(C(C)Nc2ccc(N3CCCC3=O)c(Cl)c2)n1,test_scaffolds
CC(C)c1noc(C(C)Nc2ccc(N3CCCC3=O)c(Cl)c2)n1,test_scaffolds
O=C(NCCCN1CCCC1=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
CN(Cc1ccncc1)C(=O)c1cccc(N2CCCS2(=O)=O)c1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(C(=O)NCCc2cccs2)o1,test_scaffolds
Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC3CCCC3)c(C)c12,test_scaffolds
COCCOc1ccc(NC(=O)C2CC(=O)Nc3ccccc32)cn1,test_scaffolds
CNS(=O)(=O)c1ccc(CCC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
NS(=O)(=O)c1ccc(CCC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
COc1ccc(C(CC(=O)Nc2cn[nH]c2)NC(C)=O)cc1,test_scaffolds
Cc1cc(NC(=O)CCCc2nc3ccccc3s2)n(C)n1,test_scaffolds
Cc1cc(NC(=O)CCc2c(C)nn(C)c2C)n(C)n1,test_scaffolds
Cc1ccc2c(c1)SC(C(=O)Nc1cc(C)nn1C)C2,test_scaffolds
N#Cc1ccc(NCCNC(=O)c2cccs2)nc1,test_scaffolds
CC1CN(C(C)CNC(=O)C2CCCC2)CC(C)O1,test_scaffolds
O=C(Nc1cccc(Cn2cccn2)c1)c1ccc2[nH]cnc2c1,test_scaffolds
COc1ccc(NC(=O)Cn2cc(Br)ccc2=O)cn1,test_scaffolds
CC(C)(C)c1nc2cc(NC(=O)C3CCCO3)ccc2o1,test_scaffolds
COc1ccc(C(CC(=O)Nc2cnn(C)c2)NC(C)=O)cc1,test_scaffolds
Cc1cc(CN(C)C(=O)C2COc3ccccc3C2)no1,test_scaffolds
CCc1ccc(C(=O)N(C)Cc2cc(C)on2)s1,test_scaffolds
Cc1cc(CN(C)C(=O)COc2cccc3c2OC(C)(C)C3)no1,test_scaffolds
NC(=O)NC(CC(=O)NCC1CCCC1)c1cccs1,test_scaffolds
O=C1c2ccccc2S(=O)(=O)N1CC1CCN(c2ccccc2)C1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(S(N)(=O)=O)cc1,test_scaffolds
CC(C)c1nnc(NC(=O)CSc2nc3ccccc3s2)o1,test_scaffolds
CN(C)C(=O)Cc1nc(CSc2nccn2C)cs1,test_scaffolds
CN(C(=O)CCC1Cc2ccccc2NC1=O)c1nccs1,test_scaffolds
Cc1n[nH]c(=O)c(C(=O)Nc2cccc(Cl)c2)c1C,test_scaffolds
Cc1n[nH]c(=O)c(C(=O)Nc2cc(F)ccc2F)c1C,test_scaffolds
O=S1(=O)CCCN1Cc1coc(-c2cccs2)n1,test_scaffolds
CCN(CC)C(=O)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1,test_scaffolds
Cn1cnnc1C1CCCN(S(=O)(=O)Cc2ccccc2)C1,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)c2cc(Cl)ccc2O)CC1,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)c2ccoc2C)CC1,test_scaffolds
O=C(Nc1c[nH]ccc1=O)C1COc2ccccc2C1,test_scaffolds
CCOc1ccccc1NC(=O)NCC(O)c1ccccc1F,test_scaffolds
O=C(NCC(O)c1ccc(F)c(F)c1)Nc1ccc(F)cc1F,test_scaffolds
COc1cccc(NC(=O)NCC(O)c2ccc(F)cc2F)c1,test_scaffolds
Cc1ccc(NC(=O)NCC(O)c2ccc(F)cc2F)cc1,test_scaffolds
CCN(CC)C(=O)N1CCCC(C(=O)NCc2ccccc2OC)C1,test_scaffolds
CN(C)C(=O)N1CCN(Cc2ccccc2C#N)CC1,test_scaffolds
CCCCn1nnnc1CN1CCN(C(=O)N(C)C)CC1,test_scaffolds
CCCn1nnnc1CN1CCN(C(=O)N(C)C)CC1,test_scaffolds
Cc1cccc(-c2nc(CN3CCOC(C)C3)no2)c1,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)N(C)C)CC1,test_scaffolds
Cc1cccc(-c2noc(CN3CC(C)OC(C)C3)n2)c1,test_scaffolds
Cc1cccc(-c2noc(CN3CCOCC3)n2)c1,test_scaffolds
CC1CN(C(=O)CCc2nc(-c3ccccn3)no2)CC(C)O1,test_scaffolds
Cn1c(=O)ccn(CC(=O)NCCC2=CCCCC2)c1=O,test_scaffolds
Cn1c(=O)ccn(CC(=O)NCc2ccccc2)c1=O,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N2CCCC2)o1,test_scaffolds
NC(=O)NC(CC(=O)NCC1CCCO1)c1ccccc1F,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)NCC3CCCO3)cn2)n1,test_scaffolds
CN(Cc1c(F)cccc1Cl)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
CN(Cc1cccc(Cl)c1)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
CC(NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccccc1F,test_scaffolds
Cn1c(=O)ccn(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c1=O,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NC(C)CCc2ccccc2)o1,test_scaffolds
Cn1c(=O)ccn(CC(=O)NCc2cccc(C(F)(F)F)c2)c1=O,test_scaffolds
Cn1c(=O)ccn(CC(=O)NCc2ccccc2Cl)c1=O,test_scaffolds
Cn1c(=O)ccn(CC(=O)N2CCN(c3ccccc3O)CC2)c1=O,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccn(-c3ccc(F)cc3)n2)CC1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)NCCN3CCOCC3)cn2)n1,test_scaffolds
COc1cccc(-n2nnc(C(=O)NCCN3CCOCC3)c2C)c1,test_scaffolds
COc1ccc(CN(C)C(=O)Cn2ccc(=O)n(C)c2=O)cc1F,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N2CCCC(C(F)(F)F)C2)o1,test_scaffolds
CN(C)C(=O)c1nn(-c2ccccc2Cl)c2c1CCCC2,test_scaffolds
CCOc1ccc(C(C)NC(=O)Cn2ccc(=O)n(C)c2=O)cc1,test_scaffolds
Cc1nc(Cc2ccccc2)sc1C(=O)N1CCOC(C)C1,test_scaffolds
CN(Cc1ccc(F)c(F)c1)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
CC(c1ccccc1F)N(C)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
CC(NC(=O)Cn1ccc(=O)n(C)c1=O)c1cc(F)ccc1F,test_scaffolds
Cc1ccccc1C(CC(=O)Nc1cn[nH]c1)NC(N)=O,test_scaffolds
CC(C)c1noc(CCC(=O)NCC2CCN(c3ccccc3)C2)n1,test_scaffolds
CCC1CCCN(C(=O)c2ccc(OCc3noc(C)n3)cc2)C1,test_scaffolds
CCC1CCCN(C(=O)C2(C)CC2(Cl)Cl)C1,test_scaffolds
O=C(NCC(O)COc1ccccc1)c1cnccn1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCC1CCOC1,test_scaffolds
Cc1ccc2cc(C(=O)NCCCN(C)S(C)(=O)=O)c(C)nc2c1,test_scaffolds
CN(CCCNC(=O)c1cnc2ccccn2c1=O)S(C)(=O)=O,test_scaffolds
CN(CCCNC(=O)c1cccc2ncccc12)S(C)(=O)=O,test_scaffolds
CN(CCCNC(=O)c1ccc2ccccc2n1)S(C)(=O)=O,test_scaffolds
Cc1cccc(OCC(=O)N2CCCC(CNS(C)(=O)=O)C2)c1,test_scaffolds
CC(C)c1noc(CCCC(=O)NC(C)c2ccccn2)n1,test_scaffolds
Cn1c(SCCOc2cccc(F)c2)nnc1C1CC1,test_scaffolds
Fc1cccc(OCCSc2nncs2)c1,test_scaffolds
CNC(=O)c1ccc(OCC(=O)N2CCc3sccc3C2)cc1,test_scaffolds
CC1CN(C(=O)CCCc2nc(C(C)(C)C)no2)CC(C)O1,test_scaffolds
CC(=O)N1CCN(C(=O)CCCc2nc(C(C)(C)C)no2)CC1,test_scaffolds
Cc1n[nH]c(=O)c(C(=O)Nc2ccccc2F)c1C,test_scaffolds
CCN(CC(=O)NC(C)C)C(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
CC1CN(C(=O)CCCc2nc(C(C)(C)C)no2)CCO1,test_scaffolds
CN(C(=O)C1CC(=O)Nc2ccccc21)c1nccs1,test_scaffolds
CSc1ncccc1C(=O)Nc1cccc(-n2nnnc2C)c1,test_scaffolds
Cc1cc(C(=O)N2CCNC(=O)C2)c(C)n1Cc1ccccn1,test_scaffolds
Cc1cc(Br)ccc1NC(=O)CCCNC(=O)C1CC1,test_scaffolds
COCCn1nc(C(=O)N2CCOc3ccccc32)ccc1=O,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)c3cnc4onc(C)c4c3)cn2)n1,test_scaffolds
COc1ccc(OC)c(C(O)CNc2nccc(C(F)(F)F)n2)c1,test_scaffolds
CCC1CCCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)C1,test_scaffolds
CNS(=O)(=O)c1cccc(CNc2nccc(C(F)(F)F)n2)c1,test_scaffolds
Cc1oc(-c2ccccc2)nc1COc1cccc(C(=O)N(C)C)c1,test_scaffolds
CNC(=O)c1ccccc1OCC(=O)N1CCc2sccc2C1,test_scaffolds
CC(NS(=O)(=O)N1CCOCC1)c1cc(F)ccc1F,test_scaffolds
CC1CN(S(=O)(=O)NC(C)c2ccc(C#N)cc2)CC(C)O1,test_scaffolds
CCC1CCCN(S(=O)(=O)N2CCOCC2)C1,test_scaffolds
CCOc1ccc(CNS(=O)(=O)N2CCOCC2)cc1OC,test_scaffolds
CCN(CC(=O)NC)S(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)NCCc1ccccc1,test_scaffolds
O=C(NCC1COc2ccccc2O1)Nc1ccccn1,test_scaffolds
O=C(NCCC(=O)N1CCOCC1)NC1CCCC1,test_scaffolds
COc1cccc(NC(=O)NCC(O)c2cccc(Cl)c2)c1,test_scaffolds
Cc1nc(C)c(CC(=O)Nc2ccc(N3CCCCC3)nc2)c(=O)[nH]1,test_scaffolds
Cc1nnc(NC(=O)C2CC(=O)N(Cc3ccccn3)C2)s1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)NCCCN1CCOCC1,test_scaffolds
CC(NC(=O)c1ccc(Cn2cccn2)o1)c1ccco1,test_scaffolds
CCCS(=O)(=O)N1CCCC(C(=O)Nc2ccccn2)C1,test_scaffolds
CC(=O)N1CCCN(C(=O)c2cc(-c3ccc(C)s3)[nH]n2)CC1,test_scaffolds
O=C(NC1CCCCNC1=O)c1cc2c(s1)CCC2,test_scaffolds
O=C(CCC1CCCC1)NC1CCCCNC1=O,test_scaffolds
O=C(CCC1CCCCC1)NC1CCCCNC1=O,test_scaffolds
O=C(NC1CCCCNC1=O)c1ccc(-c2ccccc2Cl)o1,test_scaffolds
O=C(NC1CCCCNC1=O)c1ccc(-c2ccccc2F)o1,test_scaffolds
O=C(CCc1ccsc1)NC1CCCCNC1=O,test_scaffolds
O=C(NC1CCCCNC1=O)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
Cc1nc(C(=O)NC2CCCCNC2=O)nn1-c1ccc(F)cc1,test_scaffolds
CCn1c(=O)n(CC(=O)NC2CCCCNC2=O)c2ccccc21,test_scaffolds
Cc1c(C(=O)NC2CCCCNC2=O)cnn1C,test_scaffolds
CCCn1c(=O)n(CC(=O)NC2CCCCNC2=O)c2ccccc21,test_scaffolds
O=C(NC1CCCCNC1=O)c1cc(-c2ccc(F)cc2)[nH]n1,test_scaffolds
O=C(NC1CCCCNC1=O)c1cc(-c2ccccc2Cl)[nH]n1,test_scaffolds
O=C(NC1CCCCNC1=O)c1cc(-c2cccc(Cl)c2)[nH]n1,test_scaffolds
Cc1ccc(-c2cc(C(=O)NC3CCCCNC3=O)n[nH]2)s1,test_scaffolds
Cn1c(=O)n(CC(=O)NC2CCCCNC2=O)c2ccccc21,test_scaffolds
O=C(Cc1csc(-c2ccccc2)n1)NC1CCCCNC1=O,test_scaffolds
O=C(NC1CCCCNC1=O)c1cnc2ccccc2n1,test_scaffolds
CC1CCC(C(C)C)C(OCC(=O)NC(C)c2nnc3n2CCC3)C1,test_scaffolds
Cc1cc(N2CCN(C(=O)CCn3cccn3)CC2)nc(C(C)C)n1,test_scaffolds
O=C(NCCN1CCCCCC1=O)c1cnc2ccccn2c1=O,test_scaffolds
Cc1ccc(-c2nc(C(=O)NCCCC(N)=O)cs2)o1,test_scaffolds
NC(=O)CCCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
COc1ccc2nc(C)c(C(=O)NCCCC(N)=O)cc2c1,test_scaffolds
Cc1cnc2c(S(=O)(=O)NCCCC(N)=O)cccc2c1,test_scaffolds
O=S(=O)(c1ccc2c(c1)CCO2)N(CC1CCOC1)C1CC1,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)NCCCN1CCOCC1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
COc1cccc(COC(C)C(=O)Nc2cc(C)nn2C)c1,test_scaffolds
O=C(Nc1ccc(F)c(N2CCCC2=O)c1)C1CCC1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1ccc(S(C)(=O)=O)cc1,test_scaffolds
CC(C)NC(=O)Nc1ccc(CNC(=O)Cc2ccccc2F)cc1,test_scaffolds
NC(=O)CCCNC(=O)c1sccc1-n1cccc1,test_scaffolds
Cc1ccc(C)c(NC(=O)NCC(O)c2ccc(F)cc2)c1,test_scaffolds
CC1Cc2ccccc2N1C(=O)NCc1nnc2n1CCC2,test_scaffolds
Cc1cccc(C(CNC(=O)Nc2nncs2)N2CCOCC2)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)Nc2nncs2)cc1OC,test_scaffolds
CN(Cc1ccccc1N1CCCCC1)C(=O)Nc1nncs1,test_scaffolds
COc1ccc(C2CCCN2C(=O)Nc2nncs2)c(OC)c1,test_scaffolds
CCOc1ccc(C2CCCN2C(=O)Nc2nncs2)cc1,test_scaffolds
O=C(Nc1ccccc1Br)N(CCO)C1CC1,test_scaffolds
O=C(Nc1cccc(Br)c1)N(CCO)C1CC1,test_scaffolds
Cc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,test_scaffolds
Cc1ccccc1NC(=O)NCC(O)c1ccccc1F,test_scaffolds
Cc1ccccc1NC(=O)NCC(O)c1ccc(F)cc1,test_scaffolds
Cc1cccc(NC(=O)NCC(O)c2ccccc2F)c1C,test_scaffolds
Cc1cccc(NC(=O)NCC(O)c2ccc(F)cc2)c1C,test_scaffolds
COc1ccc(C(O)CNC(=O)Nc2ccc(C)cc2C)cc1,test_scaffolds
Cc1ccc(NC(=O)NCC(O)c2ccccc2F)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)NCC(O)c2ccc(F)cc2)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)NCC(O)c2ccc(F)c(F)c2)c(C)c1,test_scaffolds
COc1ccc(C(O)CNC(=O)Nc2ccc(C)c(C)c2)cc1,test_scaffolds
CCOc1ccc(NC(=O)NCC(O)c2ccc(OC)cc2)cc1,test_scaffolds
CCOc1ccc(NC(=O)NCC(O)c2ccccc2OC)cc1,test_scaffolds
CCOc1ccc(NC(=O)NCC(O)c2ccccc2F)cc1,test_scaffolds
CCOc1ccc(NC(=O)NCC(O)c2ccc(F)cc2F)cc1,test_scaffolds
CCOc1ccc(NC(=O)NCC(O)c2ccc(F)c(F)c2)cc1,test_scaffolds
COc1ccccc1C(O)CNC(=O)Nc1ccccc1Cl,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1ccccc1Cl,test_scaffolds
O=C(NCC(O)c1ccc(F)cc1F)Nc1ccccc1Cl,test_scaffolds
COc1ccc(C(O)CNC(=O)Nc2c(C)cc(C)cc2C)cc1,test_scaffolds
Cc1ccc(C(O)CNC(=O)Nc2c(C)cc(C)cc2C)cc1,test_scaffolds
COc1ccccc1C(O)CNC(=O)Nc1c(C)cc(C)cc1C,test_scaffolds
Cc1cc(C)c(NC(=O)NCC(O)c2ccccc2F)c(C)c1,test_scaffolds
Cc1cc(C)c(NC(=O)NCC(O)c2ccc(F)c(F)c2)c(C)c1,test_scaffolds
Cc1cc(C)c(NC(=O)N2CCCCCC2)c(C)c1,test_scaffolds
O=C(NCC(O)c1ccc(F)cc1)Nc1cccc(F)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
CCc1cccc(C)c1NC(=O)N1CCCCCC1,test_scaffolds
O=C(Nc1ccccc1C(F)(F)F)NC1CCC(O)CC1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)N(CCO)C1CC1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)N(CCO)C1CC1,test_scaffolds
Cc1ccc(NC(=O)N(CCO)C2CC2)c(Cl)c1,test_scaffolds
O=C(NCc1nnc2n1CCC2)N1CCc2ccccc21,test_scaffolds
CC(C)c1ccccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
COc1ccc(C(O)CNC(=O)Nc2ccc(F)c(F)c2F)cc1,test_scaffolds
Cc1ccc(C(O)CNC(=O)Nc2ccc(F)c(F)c2F)cc1,test_scaffolds
COc1ccccc1C(O)CNC(=O)Nc1ccc(F)c(F)c1F,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1ccc(F)c(F)c1F,test_scaffolds
O=C(NCC(O)c1ccc(F)cc1F)Nc1ccc(F)c(F)c1F,test_scaffolds
Cc1ccc(C(O)CNC(=O)Nc2cc(F)ccc2F)cc1,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1cc(F)ccc1F,test_scaffolds
O=C(NCC(O)c1ccc(F)cc1)Nc1cc(F)ccc1F,test_scaffolds
CC(=O)c1cccc(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1ccc(Br)cc1F,test_scaffolds
Cc1cc(NC(=O)NCC(=O)N2CCCC2)ccc1Br,test_scaffolds
O=C(Nc1ccc(F)cc1Cl)N(CCO)C1CC1,test_scaffolds
Cc1ccc(C(O)CNC(=O)Nc2c(F)cccc2F)cc1,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1c(F)cccc1F,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1ccc(F)c(F)c1,test_scaffolds
COc1ccc(NC(=O)NCC(O)c2ccc(C)cc2)cc1OC,test_scaffolds
COc1ccccc1CCNC(=O)Nc1ccc(OC)c(OC)c1,test_scaffolds
O=C(Nc1ccc(F)c(Cl)c1)N(CCO)C1CC1,test_scaffolds
COc1cc(NC(=O)NCC(O)c2ccccc2F)cc(OC)c1,test_scaffolds
COc1cc(NC(=O)N2CCCCCC2)cc(OC)c1,test_scaffolds
COc1ccccc1C(O)CNC(=O)Nc1cc(C)cc(C)c1,test_scaffolds
O=C(Nc1ccc(Cl)cc1F)N(CCO)C1CC1,test_scaffolds
Cc1ccc(F)cc1NC(=O)N(CCO)C1CC1,test_scaffolds
Cc1ccc(F)cc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
CCc1ccc(NC(=O)NCC(O)c2ccccc2OC)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
COc1ccc(C(O)CNC(=O)Nc2cc(OC)ccc2OC)cc1,test_scaffolds
COc1ccc(OC)c(NC(=O)NCC(O)c2ccccc2OC)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)NCC(O)c2ccccc2F)c1,test_scaffolds
Cc1ccc(NC(=O)N(CCO)C2CC2)cc1F,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)NC1CCC(O)CC1,test_scaffolds
CSc1ccccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
Cc1ccc(NC(=O)N(CCO)C2CC2)c(F)c1,test_scaffolds
Cc1ccc(NC(=O)NCC(O)c2ccccc2F)c(F)c1,test_scaffolds
Cc1ccc(NC(=O)NCC(O)c2ccc(F)cc2)c(F)c1,test_scaffolds
Cc1ccc(NC(=O)NCC(=O)N2CCCC2)c(Br)c1,test_scaffolds
COc1ccc(NC(=O)NCC(O)c2ccccc2F)c(OC)c1,test_scaffolds
COc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1Cl,test_scaffolds
CCc1cccc(NC(=O)NCC(O)c2ccccc2OC)c1,test_scaffolds
CCc1cccc(CC)c1NC(=O)NCC(O)c1ccc(OC)cc1,test_scaffolds
Cc1ccc(F)c(NC(=O)N(CCO)C2CC2)c1,test_scaffolds
Cc1ccc(F)c(NC(=O)NCC(O)c2ccccc2F)c1,test_scaffolds
Cc1ccc(F)c(NC(=O)NCC(O)c2ccc(F)cc2)c1,test_scaffolds
COc1ccccc1C(O)CNC(=O)Nc1cc(Cl)ccc1C,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)N(CCO)C1CC1,test_scaffolds
Cc1ccc(C(O)CNC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)NC1CCC(O)CC1,test_scaffolds
Cc1cccc(C)c1NC(=O)NCC(O)c1ccccc1F,test_scaffolds
Cc1cccc(C)c1NC(=O)NCC(O)c1ccc(F)cc1,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1ccc(OC(F)F)cc1,test_scaffolds
CCc1ccccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
COc1ccccc1CCNC(=O)Nc1cc(OC)c(OC)cc1C,test_scaffolds
COc1ccc(CCNC(=O)Nc2cc(OC)c(OC)cc2C)cc1,test_scaffolds
Cc1nnc(NC(=O)NCC(C)N2CCOCC2)s1,test_scaffolds
Cc1nnc(NC(=O)NCC(CC(C)C)N2CCOCC2)s1,test_scaffolds
Cc1nnc(NC(=O)NCC(C(C)C)N2CCOCC2)s1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
CC1CCC(NC(=O)Nc2ccc(S(C)(=O)=O)cc2)CC1,test_scaffolds
CC1CCCCC1NC(=O)Nc1ccc(S(C)(=O)=O)cc1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
Cc1cc(F)ccc1NC(=O)N(CCO)C1CC1,test_scaffolds
COCCCNC(=O)Nc1cccc2ncccc12,test_scaffolds
CN(C(=O)Nc1ccc(-n2cnnn2)cc1)C1CCCCC1,test_scaffolds
Cc1cc(Br)ccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1cccc(Cl)c1F,test_scaffolds
CC(=O)N1CCN(C(=O)Nc2cccc3cccnc23)CC1,test_scaffolds
CCCc1nnc(NC(=O)N2CCN(Cc3cccnc3)CC2)s1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(C)C2CCCCC2)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NC2CCCCC2C)cc1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
CNC(=O)c1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
NC(=O)c1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)NCC(C)O)c2)cs1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NC(=O)NC1CCCCC1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NC(=O)NCC1CCCO1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)NCC(C)O)cc2)cs1,test_scaffolds
CSc1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)N(CCO)C1CC1,test_scaffolds
N#Cc1cc(NC(=O)NCC2CCCO2)ccc1Cl,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
Cc1ccc(NC(=O)NC(C)CO)c2cccnc12,test_scaffolds
CCN(Cc1ccccc1)C(=O)Nc1cccc(NC(=O)C2CC2)c1,test_scaffolds
CN(Cc1ccccc1)C(=O)Nc1cccc(NC(=O)C2CC2)c1,test_scaffolds
COCC(=O)Nc1cccc(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
CNC(=O)Cc1ccccc1NC(=O)NC1CCC(C)CC1,test_scaffolds
CNC(=O)Cc1ccccc1NC(=O)N1CCCCCC1,test_scaffolds
CC1CCC(NC(=O)Nc2cc(C(=O)N(C)C)ccc2Cl)CC1,test_scaffolds
NC(=O)c1cc(NC(=O)N2CCCCCC2)ccc1F,test_scaffolds
CC1CCC(NC(=O)Nc2ccc(Cl)c(C(N)=O)c2)CC1,test_scaffolds
CC1CCC(NC(=O)Nc2ccccc2CC(N)=O)CC1,test_scaffolds
CN(C(=O)Nc1ccccc1CC(N)=O)C1CCCCC1,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)N1CCCCCC1,test_scaffolds
Cc1cc(Cl)ccc1S(=O)(=O)NCc1nnc2n1CCC2,test_scaffolds
Cc1ccc(S(=O)(=O)NCc2nnc3n2CCC3)cc1F,test_scaffolds
COc1ccc(S(=O)(=O)NC2CCCCNC2=O)c2ccccc12,test_scaffolds
CN(C1CCCCC1)S(=O)(=O)NCc1cccnc1-n1cccn1,test_scaffolds
O=S(=O)(NCCCn1cncn1)C1=Cc2ccccc2CC1,test_scaffolds
O=C(CCNc1ncccn1)Nc1nc2c(s1)CCCCC2,test_scaffolds
CC(=O)N1CCN(CCNC(=O)CSc2ccccc2C)CC1,test_scaffolds
COCCCNC(=O)c1cc(-c2cccnc2)on1,test_scaffolds
CCS(=O)(=O)NC1CCN(C(=O)C2(C)CC2(Cl)Cl)CC1,test_scaffolds
CCS(=O)(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COCc1ccccc1NC(=O)NC1CCC(C)CC1,test_scaffolds
COCc1ccccc1NC(=O)N(C)C1CCCCC1,test_scaffolds
COCc1ccccc1NC(=O)N1CCCCCC1,test_scaffolds
N#Cc1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)cc1Cl,test_scaffolds
Cn1cc(S(=O)(=O)NCCCN2CCCCCC2=O)cn1,test_scaffolds
CC(C)N(C)S(=O)(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
O=C(CN1CCN(c2ncccn2)CC1)NC1CCCCNC1=O,test_scaffolds
Cc1oc(-c2cccs2)nc1C(=O)N1CCOCC1,test_scaffolds
Cc1ncsc1C(=O)N1CCc2ccccc2C1,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)c1scnc1C)CC2,test_scaffolds
Cc1nc(CCNC(=O)c2scnc2C)cs1,test_scaffolds
Cc1ncsc1C(=O)NCCc1ccsc1,test_scaffolds
Cc1ncsc1C(=O)NCC1Cc2ccccc2O1,test_scaffolds
O=C(Cn1ccccc1=O)NC1CCN(c2ncccn2)CC1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1ccc(F)cc1C(F)(F)F,test_scaffolds
O=C(NCc1ccc(-n2cncn2)nc1)c1ccccn1,test_scaffolds
O=C(CC1C=CCC1)NCc1ccc(-n2cncn2)nc1,test_scaffolds
CC(C)Oc1cccc(C(C)NC(=O)Cn2ccc(=O)n(C)c2=O)c1,test_scaffolds
CC1CCCCC1OCCNC(=O)c1ccc2c(c1)NC(=O)CS2,test_scaffolds
CC(=O)N1CCN(C(=O)CCCc2nc(C(C)C)no2)CC1,test_scaffolds
Cc1ncsc1C(=O)NCCCN1CCOCC1,test_scaffolds
Cc1oc(-c2cccs2)nc1C(=O)NCCCN1CCOCC1,test_scaffolds
Cc1oc(-c2cccs2)nc1C(=O)N1CC(C)OC(C)C1,test_scaffolds
Cc1ccn(-c2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)cc2)n1,test_scaffolds
CC(C)c1noc(CCCC(=O)N2CCN(S(C)(=O)=O)CC2)n1,test_scaffolds
CC(C)c1noc(CCCC(=O)N2CCOCC2C)n1,test_scaffolds
O=C(Nc1ccccc1F)C1CCN(C(=O)N2CCCC2)CC1,test_scaffolds
O=C(CCOCC1CCCO1)Nc1cccc2cn[nH]c12,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)NC1CCCCNC1=O,test_scaffolds
CC(=O)N1CCN(CCNC(=O)c2cc(Br)c[nH]2)CC1,test_scaffolds
O=C(Cn1cnnn1)NCc1ccc(OCC2CCCO2)cc1,test_scaffolds
CC(C)CNC(=O)C1CCCN(C(=O)C2CCCCC2)C1,test_scaffolds
CC(Cc1ccc(Br)cc1)NC(=O)Cn1ccccc1=O,test_scaffolds
CC(Cc1ccc(Br)cc1)NC(=O)C1CCCO1,test_scaffolds
O=C(Nc1cccc(N2CCNC2=O)c1)c1ccc(=O)[nH]c1,test_scaffolds
COCCNC(=O)c1cnc2cc(C)ccn2c1=O,test_scaffolds
COCCCNC(=O)c1cnc2cc(C)ccn2c1=O,test_scaffolds
CCOCCCNC(=O)c1cnc2cc(C)ccn2c1=O,test_scaffolds
Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)cnc2c1,test_scaffolds
CC(=O)c1sc(NC(=O)COCC2CC2)nc1-c1ccccc1,test_scaffolds
CC(NC(=O)c1ccnc(N(C)C)c1)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)Cn2ccccc2=O)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
O=C(NCc1cccnc1-n1cncn1)C1CCC1,test_scaffolds
CCc1ccc(CNC(=O)C2CCCN(c3cnccn3)C2)s1,test_scaffolds
COCC(=O)Nc1nc(-c2cc(F)ccc2OC)cs1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(OCC(=O)OC)cc1,test_scaffolds
CC1CCCCC1OCCNC(=O)c1nccnc1N,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)Cc2c[nH]c3ccccc23)c1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)C2(C)CC2(Cl)Cl)c1,test_scaffolds
COCCCCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
COCCCCNC(=O)c1cnc2cc(C)ccn2c1=O,test_scaffolds
CCn1cnnc1CNC(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
Cc1cc(C)n2nc(C(=O)Nc3cccnc3N3CCCC3)nc2n1,test_scaffolds
O=C1OC(C(=O)Nc2cccnc2N2CCCC2)Cc2ccccc21,test_scaffolds
Cc1nc(-c2cccc(OCc3c(C)noc3C)c2)no1,test_scaffolds
CN(Cc1ccco1)Cc1ccc(S(=O)(=O)N2CCCC2)o1,test_scaffolds
CC(C)CCN1CCN(C(=O)Cn2cnc3c(cnn3C)c2=O)CC1,test_scaffolds
Cc1c(C(=O)NC(C)c2ccncc2)oc2c1C(=O)CC(C)(C)C2,test_scaffolds
Cc1nc(NC(=O)CCc2ccncc2)sc1C,test_scaffolds
Cc1nc(-c2cccc(OCc3ccc(C(N)=O)cc3)c2)no1,test_scaffolds
CS(=O)(=O)c1cccc(OCC(=O)c2ccc[nH]2)c1,test_scaffolds
Cc1cccc(-c2nc(Cn3cnc4ccc(C)cc4c3=O)no2)c1,test_scaffolds
Cc1ccc(-c2nc(Cn3cnc4ccc(C)cc4c3=O)no2)cc1,test_scaffolds
Cc1ccc2ncn(CC(=O)NCc3ccccc3F)c(=O)c2c1,test_scaffolds
Cc1ccc2ncn(CC(=O)N(C)Cc3ccc(F)cc3)c(=O)c2c1,test_scaffolds
Cc1ccc2ncn(CC(=O)N(C)Cc3cccc(F)c3)c(=O)c2c1,test_scaffolds
Cc1ccc2ncn(CC(=O)NC(C)c3ccc(F)cc3)c(=O)c2c1,test_scaffolds
Cc1ccc2ncn(CC(=O)NC3CCCC3)c(=O)c2c1,test_scaffolds
Cc1ccc2ncn(CC(=O)N3CCc4ccccc4C3)c(=O)c2c1,test_scaffolds
Cc1ccc2ncn(CC(=O)N(C)Cc3ccccc3)c(=O)c2c1,test_scaffolds
CCc1ccc(CNC(=O)C2CC(=O)Nc3ccccc32)s1,test_scaffolds
N#Cc1ccc(C(=O)N2CCCc3ccc(F)cc32)cc1,test_scaffolds
COc1cc(C(=O)N2CCCc3ccc(F)cc32)cc(OC)c1OC,test_scaffolds
Cc1nccn1-c1ccc(NC(=O)C2CCCC2)cn1,test_scaffolds
O=C(CCn1nnc2ccccc2c1=O)NCc1nccs1,test_scaffolds
CCOC(=O)NC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
COc1ccc(OC)c(-c2csc(-c3cccc(C(N)=O)c3)n2)c1,test_scaffolds
O=C(NCCNc1cnccn1)Nc1ccc(Cl)cc1,test_scaffolds
COc1ccc(C(=O)NC2CCOc3ccccc32)cc1OCCO,test_scaffolds
Cn1cc(S(=O)(=O)N2CCC(CN3CCOCC3)CC2)cn1,test_scaffolds
N#CC1(NC(=O)Cn2nc(-n3cncn3)ccc2=O)CCCC1,test_scaffolds
Cn1ccnc1COc1ccc(C(=O)NCCN2CCOCC2)cc1,test_scaffolds
C#CCNC(=O)c1ccc(OCc2nccn2C)cc1,test_scaffolds
CC(C(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
O=S(=O)(Cc1cc(Cl)c2c(c1)OCCO2)c1ccccn1,test_scaffolds
CN(C)C(=O)N1CCN(Cc2cnn(-c3ccccc3)n2)CC1,test_scaffolds
CCCCNC(=O)C(Cc1cccc(F)c1)n1nnnc1C,test_scaffolds
COc1cccc(CC(C(=O)NCC(C)C)n2nnnc2C)c1,test_scaffolds
Cc1nnnn1C(Cc1cccc(F)c1)C(=O)NCC(C)C,test_scaffolds
CN(Cc1ccco1)C(=O)c1cnc(OCC(F)(F)F)c(Cl)c1,test_scaffolds
COCC(C)NC(=O)C(Cc1cccc(F)c1)n1nnnc1C,test_scaffolds
CN(C)c1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)ccn1,test_scaffolds
O=C(NCc1cc[nH]n1)Nc1ccccc1SC1CCCC1,test_scaffolds
O=C(Nc1cccc(OC(F)F)c1)N1CCN(c2ncccn2)CC1,test_scaffolds
CCN(Cc1ccco1)Cc1ccc(S(=O)(=O)N2CCCC2)o1,test_scaffolds
O=C(Nc1ccc(OC2CCCC2)cc1)N1CCC(CO)CC1,test_scaffolds
CCOC(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
COCC(=O)N1CCN(Cc2cnn(-c3ccccc3)n2)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2nnc(-c3ccc(C)cc3)o2)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2ncc(-c3cccc(Cl)c3)o2)CC1,test_scaffolds
O=C(Cc1csc(-c2cccc(F)c2)n1)NC1CCCCNC1=O,test_scaffolds
O=C1CN(c2ccc(NC(=O)NCCc3ccsc3)cn2)CCN1,test_scaffolds
O=C1CN(C(=O)Nc2ccc(Oc3ccc(F)cc3)nc2)CCN1,test_scaffolds
O=C1CN(C(=O)Nc2ccc(Oc3cccc(F)c3)nc2)CCN1,test_scaffolds
Cc1ccc(NC(=O)C2CC2)cc1NC(=O)NC1CC1,test_scaffolds
Cc1oc(-c2cccs2)nc1C(=O)NCCCCN1CCOCC1,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)C2CC(=O)Nc3ccccc32)n1,test_scaffolds
Cc1occc1C(=O)NCc1cccnc1OCc1ccccc1,test_scaffolds
COc1cc(CNC(=O)C2CCCC2)ccc1OCc1ccncc1,test_scaffolds
Cc1cc(C(=O)NCc2ccc(OC(C)C)nc2)on1,test_scaffolds
CCCCC(=O)NC1CCN(C(=O)Cc2noc3ccccc23)CC1,test_scaffolds
Cc1cc(C(=O)NCCOc2ccc3c(c2)OCO3)on1,test_scaffolds
O=C(NCCOc1ccc2c(c1)OCO2)c1ccc(=O)[nH]c1,test_scaffolds
CC(C)N1CC(C(=O)NCCOc2ccc3c(c2)OCO3)CC1=O,test_scaffolds
CCN1CC(C(=O)NCCOc2ccc3c(c2)OCO3)CC1=O,test_scaffolds
COc1ncccc1NC(=O)C1Cc2ccccc2C(=O)O1,test_scaffolds
COc1ncccc1NC(=O)C1CC(=O)Nc2cc(F)ccc21,test_scaffolds
Cc1ccc(CNC(=O)C2CC(=O)Nc3cc(F)ccc32)s1,test_scaffolds
CCCn1nc(C(=O)N2CCN(C(=O)COC)CC2)ccc1=O,test_scaffolds
COc1ccc(C2=CCN(C(=O)c3ccsc3)CC2)cc1,test_scaffolds
COc1ccc(C2=CCN(C(=O)c3ccc(=O)[nH]c3)CC2)cc1,test_scaffolds
Cc1ccc(OCCCCNC(=O)c2ccco2)cc1,test_scaffolds
COCCN(C(=O)c1csc(-c2ccc(C)cc2)n1)C1CC1,test_scaffolds
Cc1cccc(OCC(=O)N2CCC(CC(N)=O)CC2)c1,test_scaffolds
NC(=O)CC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
NC(=O)CC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)N1CCC(CC(N)=O)CC1,test_scaffolds
NC(=O)CC1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1,test_scaffolds
NC(=O)CC1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1,test_scaffolds
CC1(C(=O)N2CCC(CC(N)=O)CC2)CC1(Cl)Cl,test_scaffolds
CCc1ccc(C(=O)N2CCC(CC(N)=O)CC2)o1,test_scaffolds
Cc1cc(C)n2nc(C(=O)N3CCC(CC(N)=O)CC3)nc2n1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(CNS(C)(=O)=O)C2)o1,test_scaffolds
CS(=O)(=O)NCC1CCCN(C(=O)c2ccco2)C1,test_scaffolds
Cc1ccccc1OCC(=O)N1CCCC(CNS(C)(=O)=O)C1,test_scaffolds
CCc1ccc(C(=O)N2CCCC(CNS(C)(=O)=O)C2)o1,test_scaffolds
Cn1ccc(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1=O,test_scaffolds
CCC(C)c1ccccc1OCC(=O)N1CCC(CNC(N)=O)CC1,test_scaffolds
Cc1nnc(CNC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)o1,test_scaffolds
CC(C)(C)c1nc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)no1,test_scaffolds
N#Cc1cn(C2CC2)c(=O)n(Cc2coc(-c3ccccc3)n2)c1=O,test_scaffolds
CC1CCCN(C(=O)COc2ccc(S(N)(=O)=O)cc2)C1,test_scaffolds
Cc1ccc2ncn(CCC(=O)Nc3ccc(F)cc3)c(=O)c2c1,test_scaffolds
Cc1ccc2ncn(CC(=O)NC3(C#N)CCCC3)c(=O)c2c1,test_scaffolds
Cc1ccc2ncn(CC(=O)NC3(C#N)CCCCCC3)c(=O)c2c1,test_scaffolds
O=C(c1cccc(N2CCOC2=O)c1)N1CCCC1,test_scaffolds
COCCCC(=O)Nc1nc(-c2ccccc2)c(C(C)=O)s1,test_scaffolds
Cc1c(C(=O)NCc2cccs2)oc2c1C(=O)CCC2,test_scaffolds
Cc1c(C(=O)Nc2ccc(OCC#N)cc2)oc2c1C(=O)CCC2,test_scaffolds
Cc1c(C(=O)NCc2nnc3n2CCCCC3)oc2c1C(=O)CCC2,test_scaffolds
COc1ccc(OC)c2c(C)cc(SCCO)nc12,test_scaffolds
CNC(=O)CSc1nnc2c3ccccc3ccn12,test_scaffolds
CCCCNc1nc(N)nc(CSc2ccccn2)n1,test_scaffolds
COC(=O)c1cc(C(F)(F)F)nc2ccccc12,test_scaffolds
COC(=O)c1cnc(NC(=O)CCCc2ccccc2)s1,test_scaffolds
CN1CCN(C(=O)COCC(F)(F)F)c2nc3ccccc3nc21,test_scaffolds
CC(C)C(CNC(=O)c1cc(-c2cccnc2)on1)N1CCOCC1,test_scaffolds
Cc1ccc(NC(=O)COCC(F)(F)F)c2cccnc12,test_scaffolds
COCc1cccc(NC(=O)c2oc3c(c2C)C(=O)CCC3)c1,test_scaffolds
O=C(NCC1Cc2ccccc2O1)C1CCN(c2ncccn2)CC1,test_scaffolds
Cc1noc(C)c1C(=O)N1CCCCc2ccccc21,test_scaffolds
Cc1cnc(C(=O)N2CCCCc3ccccc32)cn1,test_scaffolds
COc1ccc(F)cc1C(=O)N1CCCc2c(C(N)=O)cccc21,test_scaffolds
Cc1csc(N(C)C(=O)C2CC(=O)Nc3cc(F)ccc32)n1,test_scaffolds
COc1cc(C(=O)Nc2ccc(Cn3ccccc3=O)cc2)ccc1C,test_scaffolds
Cn1cc(CCNC(=O)c2ccc(OC(F)F)cc2)cn1,test_scaffolds
COc1ccc(C(=O)Nc2ccc(Cn3ccccc3=O)cc2)cc1,test_scaffolds
CCOC(=O)C1=C(CN2CCCC2c2ccc[nH]2)NC(=O)NC1,test_scaffolds
COc1ccc(CNC(=O)NC2CCCN(c3ncccn3)C2)cc1,test_scaffolds
O=C(NCc1ccco1)NC1CCCN(c2ncccn2)C1,test_scaffolds
O=C(NCc1ccccc1)NC1CCCCNC1=O,test_scaffolds
COc1ccccc1CNC(=O)NC1CCCN(c2ncccn2)C1,test_scaffolds
COc1cccc(CNC(=O)NC2CCCN(c3ncccn3)C2)c1,test_scaffolds
O=C(NCc1ccccc1F)NC1CCCN(c2ncccn2)C1,test_scaffolds
O=C(NCCNc1ncccn1)NC1CCSc2ccccc21,test_scaffolds
Cc1[nH]ncc1CCCNc1ccc(S(=O)(=O)C(F)F)cc1,test_scaffolds
NC(=O)Cn1cc(NC(=O)Nc2ccc(F)cc2)cn1,test_scaffolds
N#Cc1ccc(NC(=O)Nc2cnn(CC(N)=O)c2)cc1,test_scaffolds
CC(=O)NCCNC(=O)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
CCOc1ccc(OCC)c(NC(=O)c2cncnc2CC)c1,test_scaffolds
CCOc1ccc(OCC)c(NC(=O)c2cncnc2C(C)C)c1,test_scaffolds
O=C(NCc1nnc2n1CCCCC2)C1CCCC(C(F)(F)F)C1,test_scaffolds
Cc1ccc(OC(C)C(=O)Nc2nncs2)c(Br)c1,test_scaffolds
O=C(COC1CCCCC1)Nc1ccc(-n2cncn2)nc1,test_scaffolds
Cc1ccc(C(=O)N2CCCc3ccc(F)cc32)cc1S(C)(=O)=O,test_scaffolds
CCc1nc(NC(=O)C2CC(=O)Nc3ccccc32)sc1C,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1ccc(N2CC(C)OC(C)C2)nc1,test_scaffolds
COCCNC(=O)c1ccc(COc2ccc3c(c2)CCC(=O)N3)o1,test_scaffolds
CC(NC(=O)C1CCCC1)C(=O)NC1CCCc2ccccc21,test_scaffolds
CC(NC(=O)c1cnn2c(-c3ccccc3)ccnc12)c1ccncc1,test_scaffolds
CCCNC(=O)c1ccc(COc2ccc3c(c2)CCC(=O)N3)o1,test_scaffolds
CCN(CC)C(=O)c1ccc(COc2ccc3c(c2)CCC(=O)N3)o1,test_scaffolds
O=C(NCCN1CCOCC1)c1cccnc1Nc1cccc(F)c1,test_scaffolds
O=C(COC1CCCC1)N1CCC(c2nnc3ccccn23)CC1,test_scaffolds
O=C(CCNc1ncccn1)N1CCCC1c1cccs1,test_scaffolds
Cc1ccc(C(=O)NC(C)c2ccc3c(c2)CCC(=O)N3)o1,test_scaffolds
CC(NC(=O)c1ccco1)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
CCc1ccc(C(=O)NC(C)c2ccc3c(c2)CCC(=O)N3)o1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1cc(Br)cs1,test_scaffolds
O=C(COc1ccc(F)cc1F)NC1CCCN(c2ncccn2)C1,test_scaffolds
O=C(CCCc1cccs1)NC1CCCN(c2ncccn2)C1,test_scaffolds
O=C(COc1cccc(Cl)c1)NC1CCCN(c2ncccn2)C1,test_scaffolds
COc1ccc(OCC(=O)NC2CCCN(c3ncccn3)C2)cc1,test_scaffolds
O=C(COc1ccccc1Cl)NC1CCCN(c2ncccn2)C1,test_scaffolds
CCOc1ncccc1C(=O)NC1CCCN(c2ncccn2)C1,test_scaffolds
O=C(NC1CCCN(c2ncccn2)C1)c1ccsc1,test_scaffolds
N#Cc1cccc(OCC(=O)NC2CCCN(c3ncccn3)C2)c1,test_scaffolds
COc1ccccc1OCC(=O)NC1CCCN(c2ncccn2)C1,test_scaffolds
N#Cc1ccc(OCC(=O)NC2CCCN(c3ncccn3)C2)cc1,test_scaffolds
Cc1cc(C(=O)NC2CCCN(c3ncccn3)C2)c(C)s1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)NC1CCCN(c2ncccn2)C1,test_scaffolds
O=C(COc1ccc(F)cc1)NC1CCCN(c2ncccn2)C1,test_scaffolds
Cc1ccc(C(=O)NC2CCCN(c3ncccn3)C2)cn1,test_scaffolds
CN(C)c1ncccc1C(=O)NC1CCCN(c2ncccn2)C1,test_scaffolds
O=C(c1csc(-c2ccco2)n1)N1CCOC2CCCCC21,test_scaffolds
O=C(Cn1cnc2sccc2c1=O)N1CCOC2CCCCC21,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)N1CCOC2CCCCC21,test_scaffolds
O=C(Cn1nnc2ccccc21)N1CCOC2CCCCC21,test_scaffolds
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCOC2CCCCC21,test_scaffolds
O=C(Cc1csc(-c2ccccn2)n1)N1CCOC2CCCCC21,test_scaffolds
Cc1noc(-c2ccc(C(=O)N3CCOC4CCCCC43)cc2)n1,test_scaffolds
COCC(C)N(C)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
Cc1ncc(CN(C)C(=O)c2ccc(Cn3cncn3)cc2)s1,test_scaffolds
Cc1nnc(NC(=O)NCCOc2ccc3c(c2)OCO3)s1,test_scaffolds
COc1cccc(C(=O)N(C)C)c1OC(=O)c1cccc(C#N)c1,test_scaffolds
O=C(Cc1csc(-c2ncccn2)n1)Nc1ccc(F)c(Cl)c1,test_scaffolds
CCC(=O)N1CCCC(C(=O)NC2CCCc3ccccc32)C1,test_scaffolds
Cn1cc(C(=O)NCC2CCCc3ccccc32)c(C(F)(F)F)n1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3ccnc(C)n3)CC2)c1,test_scaffolds
N#Cc1ccc(NC(=O)N2CCNC(=O)CC2c2ccccc2)cc1,test_scaffolds
CC(NC(=O)NCc1ccccc1)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)Nc3nncs3)CC2)cc1C,test_scaffolds
Cc1cccc(NC(=O)c2c(C)nn3cccnc23)c1,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
COc1ccc(NC(=O)c2c(C)nn3cccnc23)cc1OC,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
O=C(c1cnns1)N(Cc1ccc2c(c1)OCO2)C1CCCC1,test_scaffolds
O=C(NC(c1ccccc1)C1CC1)c1cnns1,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1cccc(OC(F)(F)F)c1,test_scaffolds
Cc1cc(F)ccc1NC(=O)CCc1c(C)nc2ccnn2c1C,test_scaffolds
CC(=O)NC1(C(=O)Nc2ccc(Cl)c(C(N)=O)c2)CCCCC1,test_scaffolds
CC(=O)N1CCC(NS(=O)(=O)c2cccnc2)CC1,test_scaffolds
CC(NC(=O)NCc1ccccc1)c1ccccc1NS(C)(=O)=O,test_scaffolds
COc1ccc(C(CC(=O)Nc2c[nH]ccc2=O)NC(C)=O)cc1,test_scaffolds
CC(C)C(=O)NCCC(=O)Nc1ccc2ccccc2n1,test_scaffolds
CC1CN(CCNC(=O)c2ccc(-c3cnco3)cc2)CC(C)O1,test_scaffolds
Cc1ccc(CC(=O)Nc2cccc3cn[nH]c23)cn1,test_scaffolds
C#Cc1cccc(NC(=O)CNC(=O)Cn2ccccc2=O)c1,test_scaffolds
CNC(=O)C(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1,test_scaffolds
CC(C)CNC(=O)C(C)S(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
CC(C(=O)NCc1ccccc1)S(=O)(=O)c1nnc(C2CC2)n1C,test_scaffolds
CC(C(=O)N1CCOCC1)S(=O)(=O)c1nnc(C2CC2)n1C,test_scaffolds
COc1ccccc1NC(=O)CS(=O)(=O)c1ncccc1Cl,test_scaffolds
O=C(CCNC(=O)c1ccoc1)Nc1cccc(-c2cnco2)c1,test_scaffolds
CC(Sc1ncn[nH]1)C(=O)N1CCC(OCc2ccccc2)CC1,test_scaffolds
CCCCCCNC(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
O=C(C1CC=CCC1C(=O)N1CCCC1)N1CCCCC1,test_scaffolds
CN(C)C(=O)C1CN(Cc2noc(C(C)(C)C)n2)c2ccccc2O1,test_scaffolds
c1nc(N2CCC(COC3CCCC3)CC2)c2[nH]cnc2n1,test_scaffolds
Cc1cc(C2=Nn3cnnc3SC2)c(C)n1-c1nccs1,test_scaffolds
Cc1nn(-c2ccc(F)cc2)c2ncc(CCCO)cc12,test_scaffolds
CNC(=O)C(NC(=O)NCc1ccccc1)c1ccccc1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCCc2ccc(O)cc2)cc1,test_scaffolds
CCC1CCN(C(=O)CCNC(=O)c2ccco2)CC1,test_scaffolds
O=c1ccc(-c2ccccc2)nn1Cc1nc(Cc2ccccc2)no1,test_scaffolds
CC1CCN(C(=O)c2ccnc(-n3cncn3)c2)c2ccccc21,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1ccnc(-n2cncn2)c1,test_scaffolds
Cc1noc(C2CCCN(C(=O)Nc3cccc(Cl)c3)C2)n1,test_scaffolds
Cc1noc(C2CCCN(C(=O)Nc3ccc(F)cc3)C2)n1,test_scaffolds
CCN(CC(=O)NC(C)C)C(=O)c1cccnc1SC1CCCC1,test_scaffolds
CCCC(=O)N1CCCC1C(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
Cc1cc(F)ccc1NC(=O)CCC(=O)N1CCc2sccc2C1,test_scaffolds
Cc1noc2nc(C3CC3)cc(C(=O)NCC3CCCOC3)c12,test_scaffolds
O=C(CCNC(=O)C1CCCC1)NCC1CCCOC1,test_scaffolds
Cc1ccc(NC(=O)c2noc3c2CCCC3)c(F)c1,test_scaffolds
Cc1ccccc1CCNC(=O)Nc1ccc(N2CCOC2=O)cc1,test_scaffolds
CN(Cc1ccccn1)C(=O)c1ccc(-n2cccc2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)CN1CCOCC1(C)C,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)C1CCN(c2cccc(F)n2)CC1,test_scaffolds
O=C(NCc1ccccc1)NCc1ccccc1CO,test_scaffolds
COc1ccnc(N2CCN(C(=O)Nc3ccccc3F)CC2)n1,test_scaffolds
COc1ccnc(N2CCN(C(=O)Nc3cccc(C#N)c3)CC2)n1,test_scaffolds
COc1cccc(CC(=O)NCCn2nc3ccccn3c2=O)c1,test_scaffolds
Cc1ccc(C(=O)NC(c2nnc3ccccn23)C(C)C)o1,test_scaffolds
CC(NC(=O)c1ccncc1)c1nnc2ccccn12,test_scaffolds
CC(NC(=O)c1ccco1)c1nnc2ccccn12,test_scaffolds
Cc1ccc(C(=O)NC(C)c2nnc3ccccn23)o1,test_scaffolds
CC(NC(=O)c1ccc2[nH]nnc2c1)c1nnc2ccccn12,test_scaffolds
COc1ccc(OC)c(CC(=O)Nc2cccc(-n3cnnn3)c2)c1,test_scaffolds
O=S(=O)(NCCc1nnc2ccccn12)c1cccs1,test_scaffolds
O=S(=O)(NCCc1nnc2ccccn12)c1ccc(F)cc1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)NCCc2nnc3ccccn23)cc1,test_scaffolds
Cc1n[nH]c(C)c1CC(=O)NCCc1nnc2ccccn12,test_scaffolds
O=C(CCc1nc2ccccc2[nH]c1=O)N1CCCCCC1,test_scaffolds
COC(=O)c1cc(Br)cc2c(Cl)ccnc12,test_scaffolds
Cc1cc(C(F)(F)F)c2c(C#N)cn(C(C)(C)C)c2n1,test_scaffolds
Cc1cc(C(F)(F)F)c2c(C(N)=O)cn(C(C)(C)C)c2n1,test_scaffolds
CC(C)(C)n1cc(C#N)c2c(C(F)(F)F)ccnc21,test_scaffolds
CN(C)C(=O)C1CC=CCC1C(=O)N1CCN(c2ccccc2)CC1,test_scaffolds
COc1cccc(-c2c(C#N)c(SC)nc3c2CN(C)CC3)c1,test_scaffolds
COc1ccccc1-c1c(C#N)c(SC)nc2c1CN(C)CC2,test_scaffolds
CSc1nc2c(c(-c3ccccc3)c1C#N)CN(C)CC2,test_scaffolds
Cn1c(=O)c2c(-c3ccco3)c(C(N)=O)c(N)nc2n(C)c1=O,test_scaffolds
Cc1ccc(NC(=O)c2ccncc2)cc1N1CCCS1(=O)=O,test_scaffolds
CC(C)CC(=O)N1CCC(c2nccs2)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCC(c2nccs2)CC1,test_scaffolds
CCC(=O)N1CCC(c2nc(C)c(C)s2)CC1,test_scaffolds
Cc1nc(C2CCN(C(=O)C3CC3)CC2)sc1C,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C(C)C,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)C(C)(C)C,test_scaffolds
CC1COCC(C)N1C(=O)CCCOc1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC2(CO)CCCCC2)cc1,test_scaffolds
COc1ccc(CCCCC(=O)Nc2cc(C)on2)cc1,test_scaffolds
CC(=O)N1CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2C1,test_scaffolds
COc1ccccc1CNC(=O)NCc1cccc(Cl)c1,test_scaffolds
CN(Cc1ccccc1)c1ncnc(N2CCCCC2)c1N,test_scaffolds
CN(Cc1ccccc1)c1ncnc(NCCc2ccccc2)c1N,test_scaffolds
CC1CCCN(c2ncnc(N(C)Cc3ccccc3)c2N)C1,test_scaffolds
CC1CCCCN1c1ncnc(N(C)Cc2ccccc2)c1N,test_scaffolds
CC1CCN(c2ncnc(N(C)Cc3ccccc3)c2N)CC1,test_scaffolds
CCC1CCCCN1c1ncnc(N(C)Cc2ccccc2)c1N,test_scaffolds
CN(Cc1ccccc1)c1ncnc(Nc2cccnc2)c1N,test_scaffolds
COC(=O)c1cc(NC(=O)NC2CC2)ccc1Cl,test_scaffolds
CC1COCC(C)N1C(=O)c1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1ccc(CCC(=O)NCc2nc(-c3cccs3)no2)cc1,test_scaffolds
CC(Cc1ccccc1F)C(=O)NCc1nc(-c2cccs2)no1,test_scaffolds
CC(C)(C)Nc1ncnc(NCc2cccnc2)c1N,test_scaffolds
CC(C)(C)Nc1ncnc(N2CCOCC2)c1N,test_scaffolds
CC(C)(C)Nc1ncnc(OC2CCCCC2)c1N,test_scaffolds
CC(C)(C)Nc1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
Cc1cc(C)cc(Oc2ncnc(Nc3cc(C)on3)c2N)c1,test_scaffolds
COC(=O)c1ccc(Oc2ncnc(Nc3cc(C)on3)c2N)cc1,test_scaffolds
Cc1cc(Nc2ncnc(NCc3ccccc3)c2N)no1,test_scaffolds
COc1ccc(CNc2ncnc(Nc3cc(C)on3)c2N)cc1,test_scaffolds
Cc1cc(Nc2ncnc(NC(C)c3ccccc3)c2N)no1,test_scaffolds
Cc1cc(Nc2ncnc(NCc3ccco3)c2N)no1,test_scaffolds
Cc1ccc(CNc2ncnc(Nc3cc(C)on3)c2N)cc1,test_scaffolds
Cc1cc(Nc2ncnc(NCc3ccc(Cl)cc3)c2N)no1,test_scaffolds
Cc1cc(Nc2ncnc(Oc3ccccc3)c2N)no1,test_scaffolds
Cc1ccc(Oc2ncnc(Nc3cc(C)on3)c2N)cc1,test_scaffolds
Cc1cc(Nc2ncnc(Nc3cccc4ncccc34)c2N)no1,test_scaffolds
Cc1cc(Nc2ncnc(NCc3ccc(F)cc3)c2N)no1,test_scaffolds
Cc1cc(Nc2ncnc(NC3CCCC3)c2N)no1,test_scaffolds
Cc1cc(Nc2ncnc(NCc3ccccc3Cl)c2N)no1,test_scaffolds
CCc1ccc(Oc2ncnc(Nc3cc(C)on3)c2N)cc1,test_scaffolds
Cc1cc(Nc2ncnc(Oc3ccc(C)c(C)c3)c2N)no1,test_scaffolds
COc1ccccc1Oc1ncnc(Nc2cc(C)on2)c1N,test_scaffolds
COc1ccc(Oc2ncnc(Nc3cc(C)on3)c2N)cc1,test_scaffolds
Cc1cc(C)cc(Oc2ncnc(NCCN3CCOCC3)c2N)c1,test_scaffolds
Nc1c(NCc2cccnc2)ncnc1Oc1cccc2ccccc12,test_scaffolds
COc1ccc(C)cc1Nc1ncnc(Nc2cccnc2)c1N,test_scaffolds
Nc1c(Nc2ccc3c(c2)OCO3)ncnc1N1CCCCCC1,test_scaffolds
Cc1cc(C)n(-c2ncnc(Nc3ccc4c(c3)OCO4)c2N)n1,test_scaffolds
Cc1cccc(Nc2ncnc(N3CCc4ccccc4C3)c2N)n1,test_scaffolds
Cc1cccc(Nc2ncnc(Sc3ccccc3)c2N)n1,test_scaffolds
Cc1cccc(Nc2ncnc(Oc3ccccc3)c2N)n1,test_scaffolds
Cc1ccc(Oc2ncnc(Nc3cccc(C)n3)c2N)cc1,test_scaffolds
COc1ccccc1Oc1ncnc(Nc2cccc(C)n2)c1N,test_scaffolds
COc1ccc(Oc2ncnc(Nc3cccc(C)n3)c2N)cc1,test_scaffolds
Cc1cccc(Nc2ncnc(-n3ccnc3)c2N)n1,test_scaffolds
CCCCNc1ncnc(NCc2cccnc2)c1N,test_scaffolds
CCCNc1ncnc(NCc2cccnc2)c1N,test_scaffolds
CC(C)Nc1ncnc(NCc2cccnc2)c1N,test_scaffolds
C=CCNc1ncnc(NCc2cccnc2)c1N,test_scaffolds
CCN(CC)c1ncnc(NCc2cccnc2)c1N,test_scaffolds
CCCCN(C)c1ncnc(NCc2cccnc2)c1N,test_scaffolds
CCN(CCO)c1ncnc(NCc2cccnc2)c1N,test_scaffolds
Nc1c(NCc2cccnc2)ncnc1NCc1ccco1,test_scaffolds
Nc1c(NCc2cccnc2)ncnc1Nc1nccs1,test_scaffolds
Cc1nc(Nc2ncnc(NCc3cccnc3)c2N)sc1C,test_scaffolds
COCCNc1ncnc(NCc2cccnc2)c1N,test_scaffolds
CC(C)Oc1ncnc(NCc2cccnc2)c1N,test_scaffolds
CC(C)CCNc1ncnc(NCc2cccnc2)c1N,test_scaffolds
COCC(C)Nc1ncnc(NCc2cccnc2)c1N,test_scaffolds
CCC(C)Nc1ncnc(NCc2cccnc2)c1N,test_scaffolds
Nc1c(NCC2CCCO2)ncnc1N1CCCCC1,test_scaffolds
Nc1c(NCC2CCCO2)ncnc1N1CCOCC1,test_scaffolds
Nc1c(NCCc2ccccc2)ncnc1NCC1CCCO1,test_scaffolds
CC1CCCN(c2ncnc(NCC3CCCO3)c2N)C1,test_scaffolds
CC1CCCCN1c1ncnc(NCC2CCCO2)c1N,test_scaffolds
CC1CCN(c2ncnc(NCC3CCCO3)c2N)CC1,test_scaffolds
CCC1CCCCN1c1ncnc(NCC2CCCO2)c1N,test_scaffolds
CCOC(=O)C1CCN(c2ncnc(NCC3CCCO3)c2N)CC1,test_scaffolds
CCOC(=O)C1CCCN(c2ncnc(NCC3CCCO3)c2N)C1,test_scaffolds
Nc1c(NCC2CCCO2)ncnc1N1CCc2ccccc2C1,test_scaffolds
COC(=O)C1CCN(c2ncnc(NCC3CCCO3)c2N)CC1,test_scaffolds
Nc1c(Oc2ccccc2)ncnc1N1CCc2ccccc21,test_scaffolds
COc1ccccc1Oc1ncnc(N2CCc3ccccc32)c1N,test_scaffolds
COc1ccc(Oc2ncnc(N3CCc4ccccc43)c2N)cc1,test_scaffolds
COc1cccc(Nc2ncnc(N3CCCCCC3)c2N)c1,test_scaffolds
COc1cccc(Nc2ncnc(Nc3cccnc3)c2N)c1,test_scaffolds
COC(=O)c1ccc(Oc2ncnc(N3CCCCCC3)c2N)cc1,test_scaffolds
COC(=O)c1ccc(Oc2ncnc(Nc3ccccn3)c2N)cc1,test_scaffolds
COC(=O)c1ccc(Oc2nc[nH]c(=O)c2N)cc1,test_scaffolds
Cc1ccnc(Nc2ncnc(N3CCc4ccccc4C3)c2N)c1,test_scaffolds
Cc1ccnc(Nc2ncnc(Oc3ccccc3)c2N)c1,test_scaffolds
COc1ccccc1Oc1ncnc(Nc2cc(C)ccn2)c1N,test_scaffolds
COc1ccc(Oc2ncnc(Nc3cc(C)ccn3)c2N)cc1,test_scaffolds
Cc1ccnc(Nc2ncnc(-n3ccnc3)c2N)c1,test_scaffolds
COc1ccc(Cl)cc1Nc1ncnc(Nc2cccnc2)c1N,test_scaffolds
CC(=O)c1cccc(Nc2ncnc(N3CCCCCC3)c2N)c1,test_scaffolds
CC(=O)c1cccc(Nc2ncnc(Nc3cccnc3)c2N)c1,test_scaffolds
CCCCNc1ncnc(N2CCOCC2)c1N,test_scaffolds
CCCCNc1ncnc(OC2CCCCC2)c1N,test_scaffolds
CCCCNc1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
CNc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1N,test_scaffolds
CCNc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1N,test_scaffolds
CCNc1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
CCCNc1ncnc(OC2CCCCC2)c1N,test_scaffolds
CCCNc1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
CC(C)Nc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1N,test_scaffolds
CC(C)Nc1ncnc(OC2CCCCC2)c1N,test_scaffolds
CC(C)Nc1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
Nc1c(NCCCN2CCOCC2)ncnc1NC1CCCCC1,test_scaffolds
CC(=O)Nc1ccc(Nc2ncnc(NC3CCCCC3)c2N)cc1,test_scaffolds
C=CCNc1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
Nc1c(NCc2ccccc2)ncnc1N1CCCCC1,test_scaffolds
Nc1c(NCCc2ccccc2)ncnc1NCc1ccccc1,test_scaffolds
CC1CCCN(c2ncnc(NCc3ccccc3)c2N)C1,test_scaffolds
CC1CCCCN1c1ncnc(NCc2ccccc2)c1N,test_scaffolds
CC1CCN(c2ncnc(NCc3ccccc3)c2N)CC1,test_scaffolds
CCC1CCCCN1c1ncnc(NCc2ccccc2)c1N,test_scaffolds
Nc1c(NCc2ccccc2)ncnc1Nc1cccnc1,test_scaffolds
Nc1c(NCc2ccccc2)ncnc1Nc1ccc2c(c1)OCCO2,test_scaffolds
COC(=O)C1CCN(c2ncnc(NCc3ccccc3)c2N)CC1,test_scaffolds
CN(C)c1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1N,test_scaffolds
Nc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1N,test_scaffolds
CCOc1ncnc(N(Cc2ccccc2)Cc2ccccc2)c1N,test_scaffolds
Fc1ccc(NCc2ccco2)cc1C(F)(F)F,test_scaffolds
CN(Cc1ccncc1)c1ncc(Br)cc1N,test_scaffolds
CN(C)c1cccc(OCCOc2cccc(N)c2)c1,test_scaffolds
Cc1noc(C2CCCCN2C(=O)c2ccc3c(c2)OCO3)n1,test_scaffolds
O=C1c2cnc(N3CCOCC3)nc2CN1CCC1=CCCCC1,test_scaffolds
COc1ccc(N2Cc3nc(N)ncc3C2=O)cc1,test_scaffolds
COc1ccc(N2Cc3nc(N)ncc3C2=O)cc1Cl,test_scaffolds
CC(C)c1noc(C2CCN(C(=O)C3CC3c3ccccc3)CC2)n1,test_scaffolds
CC(C)Cc1noc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1,test_scaffolds
CC(C)c1noc(C2CCCN(C(=O)c3ccccn3)C2)n1,test_scaffolds
Cc1noc(C2CCCCN2C(=O)c2sccc2C)n1,test_scaffolds
CCc1noc(C2CCCCN2C(=O)c2sccc2C)n1,test_scaffolds
CCCc1noc(C2CCCCN2C(=O)c2cccs2)n1,test_scaffolds
CC(C)c1noc(C2CCCCN2C(=O)c2cccs2)n1,test_scaffolds
CNC(=O)c1ccc(Cn2ncc3c2c(C)nn3C)cc1,test_scaffolds
Cc1nn(C)c2cnn(Cc3ccc(C(=O)NC4CC4)cc3)c12,test_scaffolds
Cc1nn(C)c2cnn(Cc3ccc(C(N)=O)cc3)c12,test_scaffolds
Cc1noc(C2CCCN(C(=O)c3cc(-c4ccccc4)on3)C2)n1,test_scaffolds
Cc1noc(C2CCCN(C(=O)c3snnc3C)C2)n1,test_scaffolds
CCc1noc(C2CCCN(C(=O)c3snnc3C)C2)n1,test_scaffolds
CCCc1noc(C2CCCN(C(=O)c3snnc3C)C2)n1,test_scaffolds
CCCCc1noc(C2CCCN(C(=O)c3snnc3C)C2)n1,test_scaffolds
Cc1nnsc1C(=O)N1CCCC(c2nc(C(C)C)no2)C1,test_scaffolds
CCC(C)c1noc(C2CCCN(C(=O)c3snnc3C)C2)n1,test_scaffolds
Cc1nnsc1C(=O)N1CCCC(c2nc(CC(C)C)no2)C1,test_scaffolds
Cc1noc(C2CCCCN2C(=O)c2cc(-c3ccccc3)on2)n1,test_scaffolds
Cc1noc(C2CCCCN2C(=O)c2nnc3ccccc3n2)n1,test_scaffolds
CCc1noc(C2CCCCN2C(=O)c2nnc3ccccc3n2)n1,test_scaffolds
CCCCNC(=O)c1ccc(Cn2ncc3c2c(C)nn3C)cc1,test_scaffolds
CCCNC(=O)c1ccc(Cn2ncc3c2c(C)nn3C)cc1,test_scaffolds
CCC(C)NC(=O)c1ccc(Cn2ncc3c2c(C)nn3C)cc1,test_scaffolds
Cc1nn(C)c2cn(CC(=O)N3CCN(S(C)(=O)=O)CC3)nc12,test_scaffolds
CCN(CC)c1ncnc(N2CCOCC2)c1N,test_scaffolds
CCN(CC)c1ncnc(OC2CCCCC2)c1N,test_scaffolds
CCN(CC)c1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
CN(C)c1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
Nc1c(NCCc2cccs2)ncnc1N1CCCC1,test_scaffolds
Cc1cc(C)n(-c2ncnc(N3CCCC3)c2N)n1,test_scaffolds
COc1ccc(CNc2ncnc(N3CCCCC3)c2N)cc1,test_scaffolds
CC(Nc1ncnc(N2CCCCC2)c1N)c1ccccc1,test_scaffolds
Cc1ccc(CNc2ncnc(N3CCCCC3)c2N)cc1,test_scaffolds
Nc1c(NCc2ccc(Cl)cc2)ncnc1N1CCCCC1,test_scaffolds
Nc1c(NCc2ccc(F)cc2)ncnc1N1CCCCC1,test_scaffolds
Nc1c(NC2CCCC2)ncnc1N1CCCCC1,test_scaffolds
Nc1c(NCc2ccccc2Cl)ncnc1N1CCCCC1,test_scaffolds
Nc1c(N2CCOCC2)ncnc1N1CCOCC1,test_scaffolds
CCCCN(C)c1ncnc(N2CCOCC2)c1N,test_scaffolds
CC(C)CN(CC(C)C)c1ncnc(N2CCOCC2)c1N,test_scaffolds
CCN(CCO)c1ncnc(N2CCOCC2)c1N,test_scaffolds
N#CCCN(CCC#N)c1ncnc(N2CCOCC2)c1N,test_scaffolds
Nc1c(Oc2cccc3cccnc23)ncnc1N1CCOCC1,test_scaffolds
Cc1ccc2cccc(Oc3ncnc(N4CCOCC4)c3N)c2n1,test_scaffolds
COCCCNc1ncnc(N2CCOCC2)c1N,test_scaffolds
COCCNc1ncnc(N2CCOCC2)c1N,test_scaffolds
CC(C)CCNc1ncnc(N2CCOCC2)c1N,test_scaffolds
Nc1c(NCCN2CCOCC2)ncnc1N1CCOCC1,test_scaffolds
COCC(C)Nc1ncnc(N2CCOCC2)c1N,test_scaffolds
CCC(C)Nc1ncnc(N2CCOCC2)c1N,test_scaffolds
Nc1c(N2CCCCCC2)ncnc1N1CCCCCC1,test_scaffolds
COc1ccc(OC)c(Nc2ncnc(N3CCCCCC3)c2N)c1,test_scaffolds
COc1ccc(Nc2ncnc(N3CCCCCC3)c2N)c(OC)c1,test_scaffolds
Nc1c(Nc2ccc3c(c2)OCCO3)ncnc1N1CCCCCC1,test_scaffolds
Nc1c(Nc2nccs2)ncnc1N1CCCCCC1,test_scaffolds
Nc1c(Nc2ccccc2)ncnc1N1CCCCCC1,test_scaffolds
COc1ccccc1Nc1ncnc(N2CCCCCC2)c1N,test_scaffolds
COc1ccc(Nc2ncnc(N3CCCCCC3)c2N)cc1,test_scaffolds
CC(=O)c1ccc(Nc2ncnc(N3CCCCCC3)c2N)cc1,test_scaffolds
Cc1nc(Nc2ncnc(N3CCCCCC3)c2N)sc1C,test_scaffolds
Nc1c(Oc2ccccc2)ncnc1N1CCCCCC1,test_scaffolds
CC(=O)Nc1ccc(Nc2ncnc(N3CCCCCC3)c2N)cc1,test_scaffolds
COc1ccccc1Oc1ncnc(N2CCCCCC2)c1N,test_scaffolds
COc1ccc(Oc2ncnc(N3CCCCCC3)c2N)cc1,test_scaffolds
Nc1c(N2CCCCCC2)ncnc1-n1ccnc1,test_scaffolds
CC(Nc1ncnc(NCCc2ccccc2)c1N)c1ccccc1,test_scaffolds
Cc1ccc(CNc2ncnc(NCCc3ccccc3)c2N)cc1,test_scaffolds
Nc1c(NCCc2ccccc2)ncnc1Oc1ccccc1,test_scaffolds
Nc1c(NCCc2ccccc2)ncnc1NCc1ccc(F)cc1,test_scaffolds
COc1ccccc1Oc1ncnc(NCCc2ccccc2)c1N,test_scaffolds
COc1ccc(Oc2ncnc(NCCc3ccccc3)c2N)cc1,test_scaffolds
Nc1c(Oc2cccnc2)ncnc1N1CCN(c2ccccc2)CC1,test_scaffolds
Nc1c(N2CCC(Cc3ccccc3)CC2)ncnc1-n1ccnc1,test_scaffolds
CCCCN(C)c1ncnc(OC2CCCCC2)c1N,test_scaffolds
CCCCN(C)c1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
COc1ccc(CNc2ncnc(N3CCCC(C)C3)c2N)cc1,test_scaffolds
CC1CCCN(c2ncnc(NC(C)c3ccccc3)c2N)C1,test_scaffolds
Cc1ccc(CNc2ncnc(N3CCCC(C)C3)c2N)cc1,test_scaffolds
CC1CCCN(c2ncnc(NCc3ccc(Cl)cc3)c2N)C1,test_scaffolds
CC1CCCN(c2ncnc(NCc3ccc(F)cc3)c2N)C1,test_scaffolds
CC1CCCN(c2ncnc(NC3CCCC3)c2N)C1,test_scaffolds
CC1CCCN(c2ncnc(NCc3ccccc3Cl)c2N)C1,test_scaffolds
CC1CCCN(c2ncnc(-n3ccnc3)c2N)C1,test_scaffolds
COc1ccc(CNc2ncnc(N3CCCCC3C)c2N)cc1,test_scaffolds
CC(Nc1ncnc(N2CCCCC2C)c1N)c1ccccc1,test_scaffolds
Cc1ccc(CNc2ncnc(N3CCCCC3C)c2N)cc1,test_scaffolds
CC1CCCCN1c1ncnc(NCc2ccc(Cl)cc2)c1N,test_scaffolds
CC1CCCCN1c1ncnc(NCc2ccc(F)cc2)c1N,test_scaffolds
CC1CCCCN1c1ncnc(NC2CCCC2)c1N,test_scaffolds
CC1CCCCN1c1ncnc(NCc2ccccc2Cl)c1N,test_scaffolds
CC1CCCCN1c1ncnc(-n2ccnc2)c1N,test_scaffolds
COc1ccc(CNc2ncnc(N3CCC(C)CC3)c2N)cc1,test_scaffolds
CC1CCN(c2ncnc(NC(C)c3ccccc3)c2N)CC1,test_scaffolds
Cc1ccc(CNc2ncnc(N3CCC(C)CC3)c2N)cc1,test_scaffolds
CC1CCN(c2ncnc(NCc3ccc(Cl)cc3)c2N)CC1,test_scaffolds
CC1CCN(c2ncnc(NCc3ccc(F)cc3)c2N)CC1,test_scaffolds
CC1CCN(c2ncnc(NC3CCCC3)c2N)CC1,test_scaffolds
CC1CCN(c2ncnc(NCc3ccccc3Cl)c2N)CC1,test_scaffolds
CC1CCN(c2ncnc(-n3ccnc3)c2N)CC1,test_scaffolds
CCC1CCCCN1c1ncnc(NCc2ccc(OC)cc2)c1N,test_scaffolds
CCC1CCCCN1c1ncnc(NCc2ccc(C)cc2)c1N,test_scaffolds
CCC1CCCCN1c1ncnc(NCc2ccc(F)cc2)c1N,test_scaffolds
CCC1CCCCN1c1ncnc(NC2CCCC2)c1N,test_scaffolds
CCC1CCCCN1c1ncnc(-n2ccnc2)c1N,test_scaffolds
Nc1c(N2CCN(CCO)CC2)ncnc1-n1ccnc1,test_scaffolds
Nc1c(N2CCN(CCO)CC2)ncnc1-n1cnc2ccccc21,test_scaffolds
CC1(C)CC2CC(C)(CN2c2ncnc(Oc3cccnc3)c2N)C1,test_scaffolds
CC(C)CN(CC(C)C)c1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
CCN(CCO)c1ncnc(OC2CCCCC2)c1N,test_scaffolds
CCN(CCO)c1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
Nc1cccc(NC(=O)NCCc2ccc(O)cc2)c1,test_scaffolds
COc1ccc2c(=O)cc(C(=O)NC3CCCC3)oc2c1,test_scaffolds
COc1ccc2c(=O)cc(C(=O)NCC3CCCO3)oc2c1,test_scaffolds
COc1ccc2c(=O)cc(C(=O)N3CCCCC3)oc2c1,test_scaffolds
COc1ccc2c(=O)cc(C(=O)N3CCC(C)CC3)oc2c1,test_scaffolds
COc1ccc2c(=O)cc(C(=O)N3CCC(C(N)=O)CC3)oc2c1,test_scaffolds
COc1ccc2c(=O)cc(C(=O)Nc3c(C)nn(C)c3C)oc2c1,test_scaffolds
CCn1nc(C)c(NC(=O)c2cc(=O)c3ccc(OC)cc3o2)c1C,test_scaffolds
COc1ccc2c(=O)cc(C(=O)Nc3cnn(C)c3)oc2c1,test_scaffolds
CCn1cc(NC(=O)c2cc(=O)c3ccc(OC)cc3o2)cn1,test_scaffolds
COc1ccc2c(=O)cc(C(=O)Nc3cnn(C(C)C)c3)oc2c1,test_scaffolds
COc1ccc2c(=O)cc(C(=O)Nc3c(C)noc3C)oc2c1,test_scaffolds
COc1ccc2c(=O)cc(C(=O)NCCCn3cccn3)oc2c1,test_scaffolds
CC(C)C(=O)Nc1cc(C(=O)N2CCCCC2)nn1-c1ccccc1,test_scaffolds
O=C(Nc1cccnc1)c1cc(NC(=O)C2CC2)n(-c2ccccc2)n1,test_scaffolds
CCC(=O)Nc1cc(C(=O)NCc2ccccc2)nn1-c1ccccc1,test_scaffolds
CCC(=O)Nc1cc(C(=O)NCc2ccncc2)nn1-c1ccccc1,test_scaffolds
CCC(=O)Nc1cc(C(=O)N2CCCCC2)nn1-c1ccccc1,test_scaffolds
CCC(=O)Nc1cc(C(=O)N2CCC(C)CC2)nn1-c1ccccc1,test_scaffolds
CCC(=O)Nc1cc(C(=O)NCc2ccccn2)nn1-c1ccccc1,test_scaffolds
CCNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1,test_scaffolds
Cn1nc(C(=O)NC2CC2)cc1NC(=O)c1ccco1,test_scaffolds
CC(C)NC(=O)c1cc(NC(=O)c2ccco2)n(C)n1,test_scaffolds
CCC(C)NC(=O)c1cc(NC(=O)c2ccco2)n(C)n1,test_scaffolds
CCCNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1,test_scaffolds
C=CCNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1,test_scaffolds
CC(C)CNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1,test_scaffolds
CC(C)CCNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1,test_scaffolds
CCCCNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1,test_scaffolds
Cn1nc(C(=O)NC(C)(C)C)cc1NC(=O)c1ccco1,test_scaffolds
COCCCNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1,test_scaffolds
Cn1nc(C(=O)NCc2ccncc2)cc1NC(=O)c1ccco1,test_scaffolds
Cn1nc(C(=O)N2CCCC2)cc1NC(=O)c1ccco1,test_scaffolds
Cn1nc(C(=O)NCc2ccccn2)cc1NC(=O)c1ccco1,test_scaffolds
Cc1nsc(C)c1NC(=O)c1cc(NC(=O)c2ccco2)n(C)n1,test_scaffolds
Cn1nc(C(=O)Nc2ccccc2)cc1NC(=O)c1cccs1,test_scaffolds
Cc1cccc(NC(=O)c2cc(NC(=O)c3cccs3)n(C)n2)c1,test_scaffolds
Cc1ccc(NC(=O)c2cc(NC(=O)c3cccs3)n(C)n2)cc1,test_scaffolds
Cn1nc(C(=O)Nc2cccc(F)c2)cc1NC(=O)c1cccs1,test_scaffolds
Cn1nc(C(=O)Nc2ccc(F)cc2)cc1NC(=O)c1cccs1,test_scaffolds
Cn1nc(C(=O)NCC2CCCO2)cc1NC(=O)c1cccs1,test_scaffolds
Cn1nc(C(=O)NCc2ccco2)cc1NC(=O)c1cccs1,test_scaffolds
CN(Cc1ccco1)C(=O)c1cc(NC(=O)c2cccs2)n(C)n1,test_scaffolds
Cc1ccc(CNC(=O)c2cc(NC(=O)c3cccs3)n(C)n2)o1,test_scaffolds
Cn1nc(C(=O)NCCn2cccn2)cc1NC(=O)c1cccs1,test_scaffolds
Cn1ccc(NC(=O)c2cc(NC(=O)c3cccs3)n(C)n2)n1,test_scaffolds
CCn1ccc(NC(=O)c2cc(NC(=O)c3cccs3)n(C)n2)n1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCc2ccccc2)nn1-c1ccccc1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCc2ccc(C)cc2)nn1-c1ccccc1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCc2ccncc2)nn1-c1ccccc1,test_scaffolds
CC(=O)Nc1cc(C(=O)NC(C)c2ccccc2)nn1-c1ccccc1,test_scaffolds
CC(=O)Nc1cc(C(=O)N(C)Cc2ccccc2)nn1-c1ccccc1,test_scaffolds
CC(=O)Nc1cc(C(=O)N2CCCCC2)nn1-c1ccccc1,test_scaffolds
CC(=O)Nc1cc(C(=O)N2CCC(C)CC2)nn1-c1ccccc1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCc2ccccc2C)nn1-c1ccccc1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCc2cccc(C)c2)nn1-c1ccccc1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCc2ccccn2)nn1-c1ccccc1,test_scaffolds
Cn1nc(C(=O)NCc2cccnc2)cc1NC(=O)C1CCCC1,test_scaffolds
N#CCCN(CCC#N)c1ncnc(OC2CCCCC2)c1N,test_scaffolds
N#CCCN(CCC#N)c1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
Nc1c(NCc2ccco2)ncnc1Oc1cccc2cccnc12,test_scaffolds
Nc1c(Oc2cccnc2)ncnc1Oc1cccc2cccnc12,test_scaffolds
Cc1ccc2cccc(Oc3ncnc(NCc4ccco4)c3N)c2n1,test_scaffolds
Cc1ccc2cccc(Oc3ncnc(Oc4cccnc4)c3N)c2n1,test_scaffolds
Cn1nc(C(=O)NCCc2cccs2)cc1NC(=O)C1CCCC1,test_scaffolds
Cn1nc(C(=O)Nc2ccccc2)cc1NC(=O)C1CCCCC1,test_scaffolds
Cn1nc(C(=O)Nc2cccc(F)c2)cc1NC(=O)C1CCCCC1,test_scaffolds
Cn1nc(C(=O)Nc2ccc(F)cc2)cc1NC(=O)C1CCCCC1,test_scaffolds
CCOC(=O)C1CCN(c2ncnc(NC3CCCC3)c2N)CC1,test_scaffolds
CCNC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
CNC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
CC(C)NC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
CCC(C)NC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
CCOC(=O)C1CCN(c2ncnc(-n3ccnc3)c2N)CC1,test_scaffolds
CCCNC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
C=CCNC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
CC(C)CNC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
CC(C)CCNC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
CCCCNC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
Cn1nc(C(=O)NC(C)(C)C)cc1NC(=O)C1CCCCC1,test_scaffolds
COCCCNC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
Cn1nc(C(=O)N2CCOCC2)cc1NC(=O)C1CCCCC1,test_scaffolds
CC1CN(C(=O)c2cc(NC(=O)C3CCCCC3)n(C)n2)CC(C)O1,test_scaffolds
Cn1cc(NC(=O)c2cc(NC(=O)C3CCCCC3)n(C)n2)cn1,test_scaffolds
CCn1cc(NC(=O)c2cc(NC(=O)C3CCCCC3)n(C)n2)cn1,test_scaffolds
Cc1noc(C)c1NC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
CCOC(=O)C1CCCN(c2ncnc(NC3CCCC3)c2N)C1,test_scaffolds
CCOC(=O)C1CCCN(c2ncnc(-n3ccnc3)c2N)C1,test_scaffolds
COc1ccc(CNc2ncnc(Nc3cccnc3)c2N)cc1,test_scaffolds
COc1ccc(OC)c(Nc2ncnc(Nc3cccnc3)c2N)c1,test_scaffolds
COc1ccc(Nc2ncnc(Nc3cccnc3)c2N)c(OC)c1,test_scaffolds
Cn1nc(C(=O)NC2CC2)cc1NC(=O)CCc1ccccc1,test_scaffolds
CCn1nc(C)cc1-c1nnc(CCC(=O)Nc2ccccc2)o1,test_scaffolds
CCn1nc(C)cc1-c1nnc(CCC(=O)Nc2cccc(C)c2)o1,test_scaffolds
CCn1nc(C)cc1-c1nnc(CCC(=O)Nc2ccc(C)cc2)o1,test_scaffolds
CCn1nc(C)cc1-c1nnc(CCC(=O)Nc2cccc(F)c2)o1,test_scaffolds
CCn1nc(C)cc1-c1nnc(CCC(=O)Nc2ccc(F)cc2)o1,test_scaffolds
CCn1nc(C)cc1-c1nnc(CCC(=O)NC2CCCC2)o1,test_scaffolds
Cc1cc(-c2nnc(CCC(=O)Nc3ccccc3)o2)n(C)n1,test_scaffolds
Cc1cccc(NC(=O)CCc2nnc(-c3cc(C)nn3C)o2)c1,test_scaffolds
Cc1ccc(NC(=O)CCc2nnc(-c3cc(C)nn3C)o2)cc1,test_scaffolds
CCc1ccc(NC(=O)CCc2nnc(-c3cc(C)nn3C)o2)cc1,test_scaffolds
Cc1cc(-c2nnc(CCC(=O)Nc3cccc(F)c3)o2)n(C)n1,test_scaffolds
Cc1cc(-c2nnc(CCC(=O)Nc3ccc(F)cc3)o2)n(C)n1,test_scaffolds
Cc1cc(-c2nnc(CCC(=O)Nc3cccc(Cl)c3)o2)n(C)n1,test_scaffolds
Cc1cc(-c2nnc(CCC(=O)Nc3ccc(Cl)cc3)o2)n(C)n1,test_scaffolds
Cc1cc(-c2nnc(CCC(=O)Nc3ccc(C)c(C)c3)o2)n(C)n1,test_scaffolds
Cc1cc(C)cc(NC(=O)CCc2nnc(-c3cc(C)nn3C)o2)c1,test_scaffolds
Cc1cc(-c2nnc(CCC(=O)Nc3ccc(C#N)cc3)o2)n(C)n1,test_scaffolds
COc1cccc(NC(=O)CCc2nnc(-c3cc(C)nn3C)o2)c1,test_scaffolds
COc1ccc(NC(=O)CCc2nnc(-c3cc(C)nn3C)o2)cc1,test_scaffolds
Cc1cc(-c2nnc(CCC(=O)NC3CCCC3)o2)n(C)n1,test_scaffolds
Nc1c(NCCC2=CCCCC2)ncnc1Nc1cccnc1,test_scaffolds
Cc1cc(-c2nnc(CCC(=O)NCCc3ccccc3)o2)n(C)n1,test_scaffolds
Nc1c(NCCC2=CCCCC2)ncnc1-n1cnc2ccccc21,test_scaffolds
Nc1c(NCCCN2CCOCC2)ncnc1Nc1ccccc1F,test_scaffolds
CCOc1ccc2c(C(=O)N3CCc4ccccc4C3)cc(=O)oc2c1,test_scaffolds
Nc1c(NCCCN2CCOCC2)ncnc1Nc1ccccc1,test_scaffolds
Cc1ccccc1Nc1ncnc(NCCCN2CCOCC2)c1N,test_scaffolds
Cc1cccc(Nc2ncnc(NCCCN3CCOCC3)c2N)c1,test_scaffolds
Cc1ccc(Nc2ncnc(NCCCN3CCOCC3)c2N)cc1,test_scaffolds
Nc1c(NCCCN2CCOCC2)ncnc1Nc1ccc(F)cc1,test_scaffolds
Cc1occc1-c1nnc(CCC(=O)Nc2ccc3c(c2)OCO3)o1,test_scaffolds
Cc1occc1-c1nnc(CCC(=O)N2CCCC2)o1,test_scaffolds
Cc1nscc1C(=O)Nc1ccc2ccccc2c1,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2csnc2C)CC1,test_scaffolds
Cc1nscc1C(=O)Nc1c(C)nn(C)c1C,test_scaffolds
CCn1nc(C)c(NC(=O)c2csnc2C)c1C,test_scaffolds
Cc1nscc1C(=O)Nc1ccc(-n2cccn2)cc1,test_scaffolds
Cc1nscc1C(=O)Nc1c(C)nn(C(C)C)c1C,test_scaffolds
Cc1nscc1C(=O)Nc1cnn(C(C)C)c1,test_scaffolds
COCCCNc1ncnc(OC2CCCCC2)c1N,test_scaffolds
Cc1nscc1C(=O)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
COCCCNc1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
Cc1cc(C(=O)NCC(=O)N2CCCC2)n(C)n1,test_scaffolds
Cc1cc(C(=O)NCC(=O)N2CCCCCC2)n(C)n1,test_scaffolds
Cc1cc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)n(C)n1,test_scaffolds
Cc1cc(C(=O)NCC(=O)Nc2c(C)nsc2C)n(C)n1,test_scaffolds
CN1CCN(C(=O)CCn2ncc3ccccc32)CC1,test_scaffolds
CCN1CCN(C(=O)CCn2ncc3ccccc32)CC1,test_scaffolds
CCOC(=O)N1CCN(C(=O)CCn2ncc3ccccc32)CC1,test_scaffolds
O=C(CCn1ncc2ccccc21)NCc1nc2ccccc2[nH]1,test_scaffolds
Cn1c(CNC(=O)CCn2ncc3ccccc32)nc2ccccc21,test_scaffolds
CCn1c(CNC(=O)CCn2ncc3ccccc32)nc2ccccc21,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)CCn1ncc2ccccc21,test_scaffolds
CCn1nc(C)c(NC(=O)CCn2ncc3ccccc32)c1C,test_scaffolds
O=C(CCn1ncc2ccccc21)Nc1ccc(-n2cccn2)cc1,test_scaffolds
O=C(CCn1ncc2ccccc21)NCCCn1cnc2ccccc21,test_scaffolds
Cc1nn(C(C)C)c(C)c1NC(=O)CCn1ncc2ccccc21,test_scaffolds
Cc1cccnc1Nc1ncnc(N2CCc3ccccc3C2)c1N,test_scaffolds
O=C(CCn1ncc2ccccc21)NCc1ccccn1,test_scaffolds
Cn1cc(NC(=O)CCn2ncc3ccccc32)cn1,test_scaffolds
CCn1cc(NC(=O)CCn2ncc3ccccc32)cn1,test_scaffolds
CC(C)n1cc(NC(=O)CCn2ncc3ccccc32)cn1,test_scaffolds
O=C(CCn1ncc2ccccc21)Nc1cnn(Cc2ccccc2)c1,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)CCn2ncc3ccccc32)CC1,test_scaffolds
Cc1cccnc1Nc1ncnc(Oc2ccccc2)c1N,test_scaffolds
COc1ccccc1Oc1ncnc(Nc2ncccc2C)c1N,test_scaffolds
COc1ccc(Oc2ncnc(Nc3ncccc3C)c2N)cc1,test_scaffolds
Cc1cccnc1Nc1ncnc(-n2ccnc2)c1N,test_scaffolds
Cc1cccc2c1cnn2CCC(=O)N1CCN(C)CC1,test_scaffolds
CCN1CCN(C(=O)CCn2ncc3c(C)cccc32)CC1,test_scaffolds
CCOC(=O)N1CCN(C(=O)CCn2ncc3c(C)cccc32)CC1,test_scaffolds
Cc1cccc2c1cnn2CCC(=O)NCc1nc2ccccc2[nH]1,test_scaffolds
Cc1cccc2c1cnn2CCC(=O)NCc1nc2ccccc2n1C,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)CCn1ncc2c(C)cccc21,test_scaffolds
CCn1nc(C)c(NC(=O)CCn2ncc3c(C)cccc32)c1C,test_scaffolds
Cc1cccc2c1cnn2CCC(=O)Nc1ccc(-n2cccn2)cc1,test_scaffolds
Cc1nn(C(C)C)c(C)c1NC(=O)CCn1ncc2c(C)cccc21,test_scaffolds
Cc1cccc2c1cnn2CCC(=O)NCc1ccccn1,test_scaffolds
Cc1cccc2c1cnn2CCC(=O)Nc1cnn(C)c1,test_scaffolds
CCn1cc(NC(=O)CCn2ncc3c(C)cccc32)cn1,test_scaffolds
Cc1cccc2c1cnn2CCC(=O)Nc1cnn(C(C)C)c1,test_scaffolds
Cc1ccc2c(cnn2CCC(=O)N2CCN(C)CC2)c1,test_scaffolds
CCN1CCN(C(=O)CCn2ncc3cc(C)ccc32)CC1,test_scaffolds
CCOC(=O)N1CCN(C(=O)CCn2ncc3cc(C)ccc32)CC1,test_scaffolds
Cc1ccc2c(cnn2CCC(=O)NCc2nc3ccccc3[nH]2)c1,test_scaffolds
Cc1ccc2c(cnn2CCC(=O)NCc2nc3ccccc3n2C)c1,test_scaffolds
Cc1ccc2c(cnn2CCC(=O)Nc2c(C)nn(C)c2C)c1,test_scaffolds
CCn1nc(C)c(NC(=O)CCn2ncc3cc(C)ccc32)c1C,test_scaffolds
Cc1ccc2c(cnn2CCC(=O)Nc2ccc(-n3cccn3)cc2)c1,test_scaffolds
Cc1ccc2c(cnn2CCC(=O)Nc2c(C)nn(C(C)C)c2C)c1,test_scaffolds
Cc1ccc2c(cnn2CCC(=O)NCc2ccccn2)c1,test_scaffolds
Cc1ccc2c(cnn2CCC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CCn1cc(NC(=O)CCn2ncc3cc(C)ccc32)cn1,test_scaffolds
Cc1ccc2c(cnn2CCC(=O)Nc2cnn(C(C)C)c2)c1,test_scaffolds
Cc1ccc2cnn(CCC(=O)N3CCN(C)CC3)c2c1,test_scaffolds
CCN1CCN(C(=O)CCn2ncc3ccc(C)cc32)CC1,test_scaffolds
CCOC(=O)N1CCN(C(=O)CCn2ncc3ccc(C)cc32)CC1,test_scaffolds
Nc1c(Nc2cccnc2)ncnc1Nc1ccccc1F,test_scaffolds
Cc1ccc2cnn(CCC(=O)NCc3nc4ccccc4[nH]3)c2c1,test_scaffolds
Cc1ccc2cnn(CCC(=O)NCc3nc4ccccc4n3C)c2c1,test_scaffolds
Cc1ccc2cnn(CCC(=O)Nc3c(C)nn(C)c3C)c2c1,test_scaffolds
CCn1nc(C)c(NC(=O)CCn2ncc3ccc(C)cc32)c1C,test_scaffolds
Cc1ccc2cnn(CCC(=O)Nc3ccc(-n4cccn4)cc3)c2c1,test_scaffolds
Cc1ccc2cnn(CCC(=O)Nc3c(C)nn(C(C)C)c3C)c2c1,test_scaffolds
Cc1ccc2cnn(CCC(=O)NCc3ccccn3)c2c1,test_scaffolds
Cc1ccc2cnn(CCC(=O)Nc3cnn(C)c3)c2c1,test_scaffolds
CCn1cc(NC(=O)CCn2ncc3ccc(C)cc32)cn1,test_scaffolds
Cc1ccc2cnn(CCC(=O)Nc3cnn(C(C)C)c3)c2c1,test_scaffolds
CN1CCN(C(=O)CCn2ncc3c(Cl)cccc32)CC1,test_scaffolds
CCN1CCN(C(=O)CCn2ncc3c(Cl)cccc32)CC1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)CCn1ncc2c(Cl)cccc21,test_scaffolds
CCn1nc(C)c(NC(=O)CCn2ncc3c(Cl)cccc32)c1C,test_scaffolds
O=C(CCn1ncc2c(Cl)cccc21)NCc1ccccn1,test_scaffolds
CC(Nc1ncnc(Nc2cccnc2)c1N)c1ccccc1,test_scaffolds
Cn1cc(NC(=O)CCn2ncc3c(Cl)cccc32)cn1,test_scaffolds
Nc1c(NCc2ccco2)ncnc1Nc1cccnc1,test_scaffolds
CCn1cc(NC(=O)CCn2ncc3c(Cl)cccc32)cn1,test_scaffolds
COC(=O)c1ccccc1Nc1ncnc(Nc2cccnc2)c1N,test_scaffolds
CC(C)n1cc(NC(=O)CCn2ncc3c(Cl)cccc32)cn1,test_scaffolds
Nc1c(Nc2ccccc2)ncnc1Nc1cccnc1,test_scaffolds
Cc1ccccc1Nc1ncnc(Nc2cccnc2)c1N,test_scaffolds
Nc1c(Nc2cccnc2)ncnc1Nc1ccccc1Cl,test_scaffolds
COc1ccccc1Nc1ncnc(Nc2cccnc2)c1N,test_scaffolds
Cc1cccc(Nc2ncnc(Nc3cccnc3)c2N)c1,test_scaffolds
Nc1c(Nc2cccnc2)ncnc1Nc1cccc(Cl)c1,test_scaffolds
Cc1ccc(Nc2ncnc(Nc3cccnc3)c2N)cc1,test_scaffolds
Nc1c(Nc2ccc(Cl)cc2)ncnc1Nc1cccnc1,test_scaffolds
Nc1c(Nc2ccc(F)cc2)ncnc1Nc1cccnc1,test_scaffolds
COc1ccc(Nc2ncnc(Nc3cccnc3)c2N)cc1,test_scaffolds
CCOc1ccc(Nc2ncnc(Nc3cccnc3)c2N)cc1,test_scaffolds
CC(=O)c1ccc(Nc2ncnc(Nc3cccnc3)c2N)cc1,test_scaffolds
COC(=O)c1ccc(Nc2ncnc(Nc3cccnc3)c2N)cc1,test_scaffolds
Cc1ccc(CNc2ncnc(Nc3cccnc3)c2N)cc1,test_scaffolds
Nc1c(NCc2ccc(Cl)cc2)ncnc1Nc1cccnc1,test_scaffolds
CC(=O)Nc1ccc(Nc2ncnc(Nc3cccnc3)c2N)cc1,test_scaffolds
Nc1c(NCc2ccc(F)cc2)ncnc1Nc1cccnc1,test_scaffolds
Nc1c(Nc2cccnc2)ncnc1Nc1cc(F)ccc1F,test_scaffolds
Nc1c(Nc2cccnc2)ncnc1Nc1ccc(F)cc1F,test_scaffolds
Nc1c(Nc2cccnc2)ncnc1Nc1ccc(F)c(F)c1,test_scaffolds
Nc1c(NCc2ccccc2Cl)ncnc1Nc1cccnc1,test_scaffolds
CCOc1ccccc1Nc1ncnc(Nc2cccnc2)c1N,test_scaffolds
Nc1c(Nc2cccnc2)ncnc1-n1cnc2ccccc21,test_scaffolds
CN1CCN(C(=O)CCn2ncc3cc(Cl)ccc32)CC1,test_scaffolds
CCN1CCN(C(=O)CCn2ncc3cc(Cl)ccc32)CC1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)CCn1ncc2cc(Cl)ccc21,test_scaffolds
CCn1nc(C)c(NC(=O)CCn2ncc3cc(Cl)ccc32)c1C,test_scaffolds
O=C(CCn1ncc2cc(Cl)ccc21)NCc1ccccn1,test_scaffolds
Cn1cc(NC(=O)CCn2ncc3cc(Cl)ccc32)cn1,test_scaffolds
CCn1cc(NC(=O)CCn2ncc3cc(Cl)ccc32)cn1,test_scaffolds
CC(C)n1cc(NC(=O)CCn2ncc3cc(Cl)ccc32)cn1,test_scaffolds
COc1ccc2c(cnn2CCC(=O)N2CCN(C)CC2)c1,test_scaffolds
CCN1CCN(C(=O)CCn2ncc3cc(OC)ccc32)CC1,test_scaffolds
COc1ccc2c(cnn2CCC(=O)NCc2nc3ccccc3[nH]2)c1,test_scaffolds
COc1ccc2c(cnn2CCC(=O)Nc2c(C)nn(C)c2C)c1,test_scaffolds
CCn1nc(C)c(NC(=O)CCn2ncc3cc(OC)ccc32)c1C,test_scaffolds
COc1ccc2c(cnn2CCC(=O)NCc2ccccn2)c1,test_scaffolds
COc1ccc2c(cnn2CCC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CCn1cc(NC(=O)CCn2ncc3cc(OC)ccc32)cn1,test_scaffolds
COc1ccc2c(cnn2CCC(=O)Nc2cnn(C(C)C)c2)c1,test_scaffolds
CSc1nc(C)cc(C(=O)NCc2ccc3c(c2)OCO3)n1,test_scaffolds
CSc1nc(C)cc(C(=O)N2CCCCC2)n1,test_scaffolds
CSc1nc(C)cc(C(=O)N2CCC(C)CC2)n1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2cc(C)nc(SC)n2)CC1,test_scaffolds
CSc1nc(C)cc(C(=O)N2CCC(C(N)=O)CC2)n1,test_scaffolds
CSc1nc(C)cc(C(=O)N2CCN(c3ccccc3)CC2)n1,test_scaffolds
CSc1nc(C)cc(C(=O)N2CCN(c3ccccc3F)CC2)n1,test_scaffolds
CSc1nc(C)cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)n1,test_scaffolds
CSc1nc(C)cc(C(=O)NCCn2cnc3ccccc32)n1,test_scaffolds
CCSc1nc(C)cc(C(=O)NCc2ccc3c(c2)OCO3)n1,test_scaffolds
CCSc1nc(C)cc(C(=O)NCc2cccnc2)n1,test_scaffolds
CCSc1nc(C)cc(C(=O)N2CCCCC2)n1,test_scaffolds
CCSc1nc(C)cc(C(=O)N2CCC(C)CC2)n1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2cc(C)nc(SCC)n2)CC1,test_scaffolds
CCSc1nc(C)cc(C(=O)N2CCC(C(N)=O)CC2)n1,test_scaffolds
Nc1c(NCc2ccco2)ncnc1NC1CCCC1,test_scaffolds
CCSc1nc(C)cc(C(=O)NCCn2cnc3ccccc32)n1,test_scaffolds
Cn1nc(C(=O)Nc2ccccc2)cc1NC(=O)c1ccccc1,test_scaffolds
Cc1cccc(NC(=O)c2cc(NC(=O)c3ccccc3)n(C)n2)c1,test_scaffolds
Cc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3)n(C)n2)cc1,test_scaffolds
CCc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3)n(C)n2)cc1,test_scaffolds
Cn1nc(C(=O)Nc2cccc(F)c2)cc1NC(=O)c1ccccc1,test_scaffolds
Cn1nc(C(=O)Nc2ccc(F)cc2)cc1NC(=O)c1ccccc1,test_scaffolds
Cc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3)n(C)n2)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cc(NC(=O)c3ccccc3)n(C)n2)c1,test_scaffolds
Cn1nc(C(=O)Nc2ccc(C#N)cc2)cc1NC(=O)c1ccccc1,test_scaffolds
Cn1nc(C(=O)NCc2cccs2)cc1NC(=O)c1ccccc1,test_scaffolds
Cn1nc(C(=O)NCc2cccnc2)cc1NC(=O)Cc1ccccc1,test_scaffolds
Cn1c(C(=O)NCC(=O)NC2CCCCCC2)cc2sccc21,test_scaffolds
Cn1c(C(=O)NCC(=O)Nc2cccnc2)cc2sccc21,test_scaffolds
COc1ccc2c(C(=O)Nc3ccc4c(c3)OCO4)cc(=O)oc2c1,test_scaffolds
COc1ccc2c(C(=O)NCc3nc4ccccc4[nH]3)cc(=O)oc2c1,test_scaffolds
COc1ccc2c(C(=O)N3CCc4ccccc4C3)cc(=O)oc2c1,test_scaffolds
Cc1cccc2cnn(CCC(=O)N3CCN(C)CC3)c12,test_scaffolds
CCN1CCN(C(=O)CCn2ncc3cccc(C)c32)CC1,test_scaffolds
CCOC(=O)N1CCN(C(=O)CCn2ncc3cccc(C)c32)CC1,test_scaffolds
Cc1cccc2cnn(CCC(=O)NCc3nc4ccccc4[nH]3)c12,test_scaffolds
Cc1cccc2cnn(CCC(=O)NCc3nc4ccccc4n3C)c12,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)CCn1ncc2cccc(C)c21,test_scaffolds
CCn1nc(C)c(NC(=O)CCn2ncc3cccc(C)c32)c1C,test_scaffolds
Cc1cccc2cnn(CCC(=O)Nc3ccc(-n4cccn4)cc3)c12,test_scaffolds
Cc1nn(C(C)C)c(C)c1NC(=O)CCn1ncc2cccc(C)c21,test_scaffolds
Cc1cccc2cnn(CCC(=O)NCc3ccccn3)c12,test_scaffolds
Cc1cccc2cnn(CCC(=O)Nc3cnn(C)c3)c12,test_scaffolds
CCn1cc(NC(=O)CCn2ncc3cccc(C)c32)cn1,test_scaffolds
Cc1cccc2cnn(CCC(=O)Nc3cnn(C(C)C)c3)c12,test_scaffolds
CCn1nc(C)cc1C(=O)NCC(=O)N1CCCC1,test_scaffolds
CCn1nc(C)cc1C(=O)NCC(=O)N1CCCCCC1,test_scaffolds
CCn1nc(C)cc1C(=O)NCC(=O)Nc1c(C)nsc1C,test_scaffolds
Cc1cc(C(=O)NCC(=O)Nc2ccc(-n3ccnc3)cc2)nn1C,test_scaffolds
Cc1cc(C)n(CCCNC(=O)CNC(=O)c2cc(C)n(C)n2)n1,test_scaffolds
Cc1nsc(C)c1NC(=O)CNC(=O)c1cc(C)n(C)n1,test_scaffolds
Cc1cc(C(=O)NCC(=O)NCCCn2cccn2)nn1C,test_scaffolds
O=C(CNC(=O)c1cc2ccccn2n1)NC1CCCC1,test_scaffolds
O=C(NCC(=O)N1CCCC1)c1cc2ccccn2n1,test_scaffolds
CN1CCN(C(=O)CNC(=O)c2cc3ccccn3n2)CC1,test_scaffolds
CCN1CCN(C(=O)CNC(=O)c2cc3ccccn3n2)CC1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)CNC(=O)c1cc2ccccn2n1,test_scaffolds
CCn1nc(C)c(NC(=O)CNC(=O)c2cc3ccccn3n2)c1C,test_scaffolds
O=C(CNC(=O)c1cc2ccccn2n1)NCCc1cccs1,test_scaffolds
Cn1cc(NC(=O)CNC(=O)c2cc3ccccn3n2)cn1,test_scaffolds
CCn1cc(NC(=O)CNC(=O)c2cc3ccccn3n2)cn1,test_scaffolds
CC(C)n1cc(NC(=O)CNC(=O)c2cc3ccccn3n2)cn1,test_scaffolds
Cc1noc(C)c1NC(=O)CNC(=O)c1cc2ccccn2n1,test_scaffolds
Cn1c(C(=O)NCC(=O)NC2CCCC2)cc2occc21,test_scaffolds
Cn1c(C(=O)NCC(=O)NCc2ccccn2)cc2occc21,test_scaffolds
Cn1c(C(=O)NCC(=O)N2CCc3ccccc3C2)cc2occc21,test_scaffolds
Cn1nc(C(=O)NCCO)cc1NC(=O)c1ccco1,test_scaffolds
Cn1nc(C(=O)NCCCO)cc1NC(=O)c1ccco1,test_scaffolds
CC(O)CNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1,test_scaffolds
COCCNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1,test_scaffolds
COC(=O)CNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1,test_scaffolds
COC(=O)C(NC(=O)c1cc(NC(=O)c2ccco2)n(C)n1)C(C)C,test_scaffolds
CN(C)C(=O)CNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1,test_scaffolds
CCNC(=O)CNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1,test_scaffolds
CC(C)NC(=O)CNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1,test_scaffolds
CNC(=O)CNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1,test_scaffolds
Cn1nc(C(=O)NCCO)cc1NC(=O)C1CCCCC1,test_scaffolds
Cn1nc(C(=O)NCCCO)cc1NC(=O)C1CCCCC1,test_scaffolds
CC(O)CNC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
COCCNC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
COC(=O)CNC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
CN(C)C(=O)CNC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
CCNC(=O)CNC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
CC(C)NC(=O)CNC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
CNC(=O)CNC(=O)c1cc(NC(=O)C2CCCCC2)n(C)n1,test_scaffolds
Cc1occc1-c1nnc(CCC(=O)NCC(=O)N2CCOCC2)o1,test_scaffolds
Cc1cc(C(=O)NCC(=O)NCCN2CCOCC2)n(C)n1,test_scaffolds
CCn1nc(C)cc1C(=O)NCC(=O)NCCN1CCOCC1,test_scaffolds
CCn1nnnc1COc1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
CC(C)n1nnnc1COc1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
CCn1nc(C)cc1C(=O)NC1CCCc2ccccc21,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2cc(C)nn2CC)CC1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CC(C)OC(C)C1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1ccc(-n2cccn2)cc1,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1ccc(-n2ccnc2)cc1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CCN(Cc2ccccc2C)CC1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CCN(Cc2cccc(C)c2)CC1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CCN(Cc2ccc(C)cc2)CC1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CCn1nc(C)cc1C(=O)NCCn1nc(C)cc1C,test_scaffolds
CCn1nc(C)cc1C(=O)NCCn1cc(Cl)cn1,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)NC1CCCc2ccccc21,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)NCc1ccco1,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)NCc1cccnc1,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)N(C)Cc1ccco1,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)N1CCCCC1,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)N1CCC(C)CC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2c(Cl)c(C)nn2CC)CC1,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)N1CCOCC1,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)N1CC(C)OC(C)C1,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)N1CCCCCC1,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)Nc1ccc(-n2cccn2)cc1,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)Nc1ccc(-n2ccnc2)cc1,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)NCc1ccc(C)o1,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)NCCn1cccn1,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)NCCn1nc(C)cc1C,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)NCCn1cc(Cl)cn1,test_scaffolds
CCn1nnnc1COc1cccc(C(=O)NC2CCCCC2)c1,test_scaffolds
CCn1nnnc1COc1cccc(C(=O)NC2CCCCCC2)c1,test_scaffolds
CCn1nnnc1COc1cccc(C(=O)N2CCCCCC2)c1,test_scaffolds
CCn1nnnc1COc1cccc(C(=O)Nc2ccn(C)n2)c1,test_scaffolds
CCn1ccc(NC(=O)c2cccc(OCc3nnnn3CC)c2)n1,test_scaffolds
CC(C)n1nnnc1COc1cccc(C(=O)NC2CCCCC2)c1,test_scaffolds
CC(C)n1nnnc1COc1cccc(C(=O)N2CCCCCC2)c1,test_scaffolds
CC(C)n1nnnc1COc1cccc(C(=O)Nc2ccn(C)n2)c1,test_scaffolds
Cn1nnnc1-c1cccc(C(=O)Nc2ccc3ccccc3c2)c1,test_scaffolds
Cn1nnnc1-c1cccc(C(=O)NC2CCCCC2)c1,test_scaffolds
Cn1nnnc1-c1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1,test_scaffolds
Cn1nnnc1-c1cccc(C(=O)Nc2ccc(-n3ccnc3)cc2)c1,test_scaffolds
Cn1nnnc1-c1cccc(C(=O)NCCc2cccs2)c1,test_scaffolds
CN1CCN(C(=O)C2(C)Sc3ccccc3NC2=O)CC1,test_scaffolds
CCN1CCN(C(=O)C2(C)Sc3ccccc3NC2=O)CC1,test_scaffolds
Cc1nsc(C)c1NC(=O)C1(C)Sc2ccccc2NC1=O,test_scaffolds
CN1CCN(C(=O)C2(C)Sc3ccccc3N(C)C2=O)CC1,test_scaffolds
CCN1CCN(C(=O)C2(C)Sc3ccccc3N(C)C2=O)CC1,test_scaffolds
Cc1nsc(C)c1NC(=O)C1(C)Sc2ccccc2N(C)C1=O,test_scaffolds
CCN1C(=O)C(C)(C(=O)N2CCN(C)CC2)Sc2ccccc21,test_scaffolds
CCN1CCN(C(=O)C2(C)Sc3ccccc3N(CC)C2=O)CC1,test_scaffolds
CC1(C(=O)Nc2ccccc2)Oc2ccccc2NC1=O,test_scaffolds
Cc1cccc(NC(=O)C2(C)Oc3ccccc3NC2=O)c1,test_scaffolds
Cc1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc1,test_scaffolds
CCc1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc1,test_scaffolds
CC1(C(=O)Nc2cccc(F)c2)Oc2ccccc2NC1=O,test_scaffolds
CC1(C(=O)Nc2ccc(F)cc2)Oc2ccccc2NC1=O,test_scaffolds
CC1(C(=O)Nc2cccc(Cl)c2)Oc2ccccc2NC1=O,test_scaffolds
CC1(C(=O)Nc2ccc(Cl)cc2)Oc2ccccc2NC1=O,test_scaffolds
Cc1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)C2(C)Oc3ccccc3NC2=O)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)C2(C)Oc3ccccc3NC2=O)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc1,test_scaffolds
CC1(C(=O)Nc2ccc(C#N)cc2)Oc2ccccc2NC1=O,test_scaffolds
CC1(C(=O)Nc2ccc3ccccc3c2)Oc2ccccc2NC1=O,test_scaffolds
COc1cccc(NC(=O)C2(C)Oc3ccccc3NC2=O)c1,test_scaffolds
COc1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc1,test_scaffolds
CCOc1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc1,test_scaffolds
COc1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc1Cl,test_scaffolds
COc1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc1OC,test_scaffolds
CC1(C(=O)NCc2ccccc2Cl)Oc2ccccc2NC1=O,test_scaffolds
COc1ccc(CNC(=O)C2(C)Oc3ccccc3NC2=O)cc1,test_scaffolds
CC(NC(=O)C1(C)Oc2ccccc2NC1=O)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
CCN(Cc1ccccc1)C(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
COc1ccc(CN(C)C(=O)C2(C)Oc3ccccc3NC2=O)cc1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
CN(Cc1ccc(Cl)cc1)C(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
CN(Cc1ccccc1F)C(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
CN(Cc1cccc(F)c1)C(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
CC1(C(=O)N2CCCCCC2)Oc2ccccc2NC1=O,test_scaffolds
COCc1cccc(NC(=O)C2(C)Oc3ccccc3NC2=O)c1,test_scaffolds
CC1(C(=O)Nc2cccc(C(N)=O)c2)Oc2ccccc2NC1=O,test_scaffolds
CNC(=O)c1cccc(NC(=O)C2(C)Oc3ccccc3NC2=O)c1,test_scaffolds
CC1(C(=O)Nc2ccc(C(N)=O)cc2)Oc2ccccc2NC1=O,test_scaffolds
CNC(=O)c1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc1,test_scaffolds
Cc1ccccc1CNC(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
Cc1cccc(CNC(=O)C2(C)Oc3ccccc3NC2=O)c1,test_scaffolds
CC1(C(=O)NCc2ccc(Cl)cc2)Oc2ccccc2NC1=O,test_scaffolds
CC1(C(=O)NCc2cccc(Cl)c2)Oc2ccccc2NC1=O,test_scaffolds
CC1(C(=O)NCc2ccccc2F)Oc2ccccc2NC1=O,test_scaffolds
CC1(C(=O)NCc2cccc(F)c2)Oc2ccccc2NC1=O,test_scaffolds
COc1ccccc1CNC(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
CCOc1ccc(CNC(=O)C2(C)Oc3ccccc3NC2=O)cc1,test_scaffolds
Cc1nsc(C)c1NC(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
CC1(C(=O)NCCCn2cccn2)Oc2ccccc2NC1=O,test_scaffolds
Cn1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)n1,test_scaffolds
CCn1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)n1,test_scaffolds
CCn1nnnc1-c1cccc(C(=O)NC2CCCCC2)c1,test_scaffolds
CCn1nnnc1-c1cccc(C(=O)NCCc2cccs2)c1,test_scaffolds
CC(C)n1nnnc1-c1cccc(C(=O)NC2CCCCC2)c1,test_scaffolds
CC(C)n1nnnc1-c1cccc(C(=O)NCCc2cccs2)c1,test_scaffolds
CCN1C(=O)C(C)(C(=O)Nc2ccccc2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)Nc2cccc(C)c2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)Nc2ccc(C)cc2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)Nc2cccc(F)c2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)Nc2ccc(F)cc2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)Nc2cccc(Cl)c2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)Nc2ccc(C#N)cc2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)Nc2cccc(OC)c2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)Nc2ccc(OC)cc2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)NCc2ccccc2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)NCc2ccc(C)cc2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)NCc2ccc(F)cc2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)NC(C)c2ccccc2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)N(C)Cc2ccccc2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)N2CCCCCC2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)NCc2ccccc2C)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)NCc2cccc(C)c2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)NCc2ccccc2F)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)NCc2cccc(F)c2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)Nc2c(C)nsc2C)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)NCCCn2cccn2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)Nc2ccn(C)n2)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)Nc2ccn(CC)n2)Oc2ccccc21,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccccc1)O2,test_scaffolds
Cc1cccc(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)c1,test_scaffolds
Cc1ccc(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)cc1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1cccc(F)c1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccc(F)cc1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1cccc(Cl)c1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccc(Cl)cc1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccc(C)c(C)c1)O2,test_scaffolds
Cc1cc(C)cc(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)cc1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccc(C#N)cc1)O2,test_scaffolds
COc1cccc(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)c1,test_scaffolds
COc1ccc(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)cc1,test_scaffolds
CCOc1ccc(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)cc1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NCc1ccccc1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NCc1ccccc1Cl)O2,test_scaffolds
Cc1ccc(CNC(=O)C2(C)Oc3ccc(C)cc3NC2=O)cc1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NCc1ccc(F)cc1)O2,test_scaffolds
COc1ccc(CNC(=O)C2(C)Oc3ccc(C)cc3NC2=O)cc1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NC(C)c1ccccc1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)N(C)Cc1ccccc1)O2,test_scaffolds
CCN(Cc1ccccc1)C(=O)C1(C)Oc2ccc(C)cc2NC1=O,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)N(C)Cc1ccc(F)cc1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)N(C)Cc1ccccc1F)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)N(C)Cc1cccc(F)c1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)N1CCCCCC1)O2,test_scaffolds
Nc1c(Nc2ccccn2)ncnc1N1CCc2ccccc2C1,test_scaffolds
Nc1c(Nc2ccccn2)ncnc1Sc1ccccc1,test_scaffolds
COCc1cccc(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)c1,test_scaffolds
Nc1c(Nc2ccccn2)ncnc1Oc1ccccc1,test_scaffolds
Cc1ccc(Oc2ncnc(Nc3ccccn3)c2N)cc1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1cccc(C(N)=O)c1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccc(C(N)=O)cc1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NCc1ccccc1C)O2,test_scaffolds
Cc1cccc(CNC(=O)C2(C)Oc3ccc(C)cc3NC2=O)c1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NCc1ccc(Cl)cc1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NCc1cccc(Cl)c1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NCc1ccccc1F)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NCc1cccc(F)c1)O2,test_scaffolds
COc1ccccc1CNC(=O)C1(C)Oc2ccc(C)cc2NC1=O,test_scaffolds
COc1cccc(CNC(=O)C2(C)Oc3ccc(C)cc3NC2=O)c1,test_scaffolds
COc1ccccc1Oc1ncnc(Nc2ccccn2)c1N,test_scaffolds
COc1ccc(Oc2ncnc(Nc3ccccn3)c2N)cc1,test_scaffolds
Nc1c(Nc2ccccn2)ncnc1-n1ccnc1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1c(C)nsc1C)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)NCCCn1cccn1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccn(C)n1)O2,test_scaffolds
CCn1ccc(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)n1,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)Nc1ccccc1)O2,test_scaffolds
Cc1cccc(NC(=O)C2(C)Oc3ccc(C)cc3N(C)C2=O)c1,test_scaffolds
Cc1ccc(NC(=O)C2(C)Oc3ccc(C)cc3N(C)C2=O)cc1,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)Nc1cccc(F)c1)O2,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)Nc1ccc(F)cc1)O2,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)Nc1ccc(C#N)cc1)O2,test_scaffolds
COc1cccc(NC(=O)C2(C)Oc3ccc(C)cc3N(C)C2=O)c1,test_scaffolds
COc1ccc(NC(=O)C2(C)Oc3ccc(C)cc3N(C)C2=O)cc1,test_scaffolds
COc1ccccc1Oc1ncnc(Nc2ccc(Cl)cn2)c1N,test_scaffolds
Nc1c(Nc2ccc(Cl)cn2)ncnc1-n1ccnc1,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)NCc1ccccc1)O2,test_scaffolds
Cc1ccc(CNC(=O)C2(C)Oc3ccc(C)cc3N(C)C2=O)cc1,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)NCc1ccc(F)cc1)O2,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)NC(C)c1ccccc1)O2,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)N(C)Cc1ccccc1)O2,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)N1CCCCCC1)O2,test_scaffolds
Nc1c(Nc2ccc(Br)cn2)ncnc1-n1ccnc1,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)NCc1ccccc1C)O2,test_scaffolds
Cc1cccc(CNC(=O)C2(C)Oc3ccc(C)cc3N(C)C2=O)c1,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)NCc1ccccc1F)O2,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)NCc1cccc(F)c1)O2,test_scaffolds
Nc1c(N2CCCc3ccccc32)ncnc1-n1cnc2ccccc21,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)Nc1c(C)nsc1C)O2,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)NCCCn1cccn1)O2,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)Nc1ccn(C)n1)O2,test_scaffolds
CCn1ccc(NC(=O)C2(C)Oc3ccc(C)cc3N(C)C2=O)n1,test_scaffolds
Cc1ccc(Nc2ncnc(N3CCc4ccccc4C3)c2N)nc1,test_scaffolds
Nc1c(Nc2nccs2)ncnc1NC1CCCCCC1,test_scaffolds
CC(=O)Nc1ccc(Nc2ncnc(Nc3ccccc3)c2N)cc1,test_scaffolds
CC(=O)Nc1ccc(Nc2ncnc(Nc3ccccc3C)c2N)cc1,test_scaffolds
COCCNc1ncnc(OC2CCCCC2)c1N,test_scaffolds
COCCNc1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
Cc1c(C(=O)NC2CCCCC2)nnn1Cc1ccccc1,test_scaffolds
Cc1c(C(=O)NCc2cccnc2)nnn1Cc1ccccc1,test_scaffolds
Cc1c(C(=O)NCCn2cccn2)nnn1Cc1ccccc1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2nnn(Cc3ccccc3)c2C)n1,test_scaffolds
Cc1c(C(=O)NCCn2cc(Cl)cn2)nnn1Cc1ccccc1,test_scaffolds
O=C(NCc1ccncc1)c1cc2ccccn2n1,test_scaffolds
CN(Cc1ccco1)C(=O)c1cc2ccccn2n1,test_scaffolds
O=C(NCc1nc2ccccc2[nH]1)c1cc2ccccn2n1,test_scaffolds
Cn1c(CNC(=O)c2cc3ccccn3n2)nc2ccccc21,test_scaffolds
CCn1c(CNC(=O)c2cc3ccccn3n2)nc2ccccc21,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)c1cc2ccccn2n1,test_scaffolds
CCn1nc(C)c(NC(=O)c2cc3ccccn3n2)c1C,test_scaffolds
O=C(Nc1ccc(-n2ccnc2)cc1)c1cc2ccccn2n1,test_scaffolds
Cc1nn(C(C)C)c(C)c1NC(=O)c1cc2ccccn2n1,test_scaffolds
CCn1cc(NC(=O)c2cc3ccccn3n2)cn1,test_scaffolds
CC(C)n1cc(NC(=O)c2cc3ccccn3n2)cn1,test_scaffolds
O=C(NC1CCCCC1)c1nn2ccccc2c1Cl,test_scaffolds
O=C(NCc1ccco1)c1nn2ccccc2c1Cl,test_scaffolds
O=C(NCc1ccncc1)c1nn2ccccc2c1Cl,test_scaffolds
CN(Cc1ccco1)C(=O)c1nn2ccccc2c1Cl,test_scaffolds
O=C(Nc1cccnc1)c1nn2ccccc2c1Cl,test_scaffolds
O=C(NCc1nc2ccccc2[nH]1)c1nn2ccccc2c1Cl,test_scaffolds
Cn1c(CNC(=O)c2nn3ccccc3c2Cl)nc2ccccc21,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)c1nn2ccccc2c1Cl,test_scaffolds
CCn1nc(C)c(NC(=O)c2nn3ccccc3c2Cl)c1C,test_scaffolds
O=C(Nc1ccc(-n2ccnc2)cc1)c1nn2ccccc2c1Cl,test_scaffolds
Cc1nn(C(C)C)c(C)c1NC(=O)c1nn2ccccc2c1Cl,test_scaffolds
O=C(NCc1ccccn1)c1nn2ccccc2c1Cl,test_scaffolds
Cc1ccc(CNC(=O)c2nn3ccccc3c2Cl)o1,test_scaffolds
Cn1cc(NC(=O)c2nn3ccccc3c2Cl)cn1,test_scaffolds
CCn1cc(NC(=O)c2nn3ccccc3c2Cl)cn1,test_scaffolds
CC(C)n1cc(NC(=O)c2nn3ccccc3c2Cl)cn1,test_scaffolds
Cn1c(C(=O)N2CCN(c3ccccc3F)CC2)cc2sccc21,test_scaffolds
Cn1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc2sccc21,test_scaffolds
Cn1c(C(=O)Nc2ccc(-n3cccn3)cc2)cc2sccc21,test_scaffolds
Cn1c(C(=O)Nc2cccc(Cn3ccnc3)c2)cc2sccc21,test_scaffolds
Cn1c(C(=O)NCCc2ccco2)cc2sccc21,test_scaffolds
Cc1ccc(CCNC(=O)c2cc3sccc3n2C)o1,test_scaffolds
CCn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2sccc21,test_scaffolds
CCn1c(C(=O)NCc2ccc3c(c2)OCO3)cc2sccc21,test_scaffolds
CCn1c(C(=O)Nc2ccc(-n3cccn3)cc2)cc2sccc21,test_scaffolds
CCn1c(C(=O)NCCc2ccco2)cc2sccc21,test_scaffolds
CCn1c(C(=O)NCCc2ccc(C)o2)cc2sccc21,test_scaffolds
CC(C)n1c(C(=O)NCc2ccc3c(c2)OCO3)cc2sccc21,test_scaffolds
CC(C)n1c(C(=O)NCCc2ccco2)cc2sccc21,test_scaffolds
Cc1ccc(CCNC(=O)c2cc3sccc3n2C(C)C)o1,test_scaffolds
O=C(NCC1CCCO1)c1cc2sccc2n1C1CCCC1,test_scaffolds
Cc1ccccc1Cn1c(C(=O)N2CCN(C)CC2)cc2occc21,test_scaffolds
CN1CCN(C(=O)c2cc3occc3n2Cc2cccc(F)c2)CC1,test_scaffolds
Cn1c(C(=O)NC2CCCc3ccccc32)cc2occc21,test_scaffolds
Cn1c(C(=O)NCc2cccnc2)cc2occc21,test_scaffolds
Cn1c(C(=O)NCc2ccncc2)cc2occc21,test_scaffolds
Cn1c(C(=O)NCCc2ccc3c(c2)OCO3)cc2occc21,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)c2cc3occc3n2C)CC1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)c3cc4occc4n3C)CC2)c1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)c3cc4occc4n3C)CC2)cc1,test_scaffolds
Cn1c(C(=O)N2CCN(Cc3ccccc3F)CC2)cc2occc21,test_scaffolds
Cn1c(C(=O)N2CCN(Cc3cccc(F)c3)CC2)cc2occc21,test_scaffolds
Cn1c(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cc2occc21,test_scaffolds
Cc1ccc(Cn2c(C(=O)N3CCN(C)CC3)cc3occc32)cc1,test_scaffolds
Cn1c(C(=O)Nc2cccc(Cn3cccn3)c2)cc2c(F)cccc21,test_scaffolds
Cn1c(C(=O)NCCc2ccc3c(c2)OCO3)cc2c(F)cccc21,test_scaffolds
Cn1c(C(=O)NCCc2ccc3c(c2)OCO3)cc2ccc(F)cc21,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)NCc1ccncc1,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)NCC(O)c1ccccc1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)CC1Oc2ccccc2NC1=O,test_scaffolds
CN(Cc1cccc(F)c1)C(=O)CC1Oc2ccccc2NC1=O,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)NCc1cccc(F)c1,test_scaffolds
CCOc1ccc(CNC(=O)CC2Oc3ccccc3NC2=O)cc1,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)NCCc1ccccc1Cl,test_scaffolds
COc1cccc(CCNC(=O)CC2Oc3ccccc3NC2=O)c1,test_scaffolds
Cc1ccc(CNC(=O)CC2Oc3ccc(C)cc3NC2=O)cc1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCc1ccncc1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCC(O)c1ccccc1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)NC(C)c1ccccc1)O2,test_scaffolds
CCN(Cc1ccccc1)C(=O)CC1Oc2ccc(C)cc2NC1=O,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)N(C)Cc1ccc(F)cc1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)N(C)Cc1ccccc1F)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)N(C)Cc1cccc(F)c1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)N1CCN(C)CC1)O2,test_scaffolds
CCN1CCN(C(=O)CC2Oc3ccc(C)cc3NC2=O)CC1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCc1ccccc1C)O2,test_scaffolds
Cc1cccc(CNC(=O)CC2Oc3ccc(C)cc3NC2=O)c1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCc1ccc(Cl)cc1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCc1cccc(Cl)c1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCc1ccccc1F)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCc1cccc(F)c1)O2,test_scaffolds
COc1cccc(CNC(=O)CC2Oc3ccc(C)cc3NC2=O)c1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCc1ccccc1F)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCc1cccc(F)c1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCc1ccc(F)cc1)O2,test_scaffolds
O=C(NCC(O)c1ccccc1)c1cc2c(=O)c3ccccc3oc2o1,test_scaffolds
O=C(c1cc2c(=O)c3ccccc3oc2o1)N1CCOCC1,test_scaffolds
CC1CN(C(=O)c2cc3c(=O)c4ccccc4oc3o2)CC(C)O1,test_scaffolds
O=C(NCc1ccccn1)c1cc2c(=O)c3ccccc3oc2o1,test_scaffolds
O=C(NCCc1ccco1)c1cc2c(=O)c3ccccc3oc2o1,test_scaffolds
Cc1ccc(CCNC(=O)c2cc3c(=O)c4ccccc4oc3o2)o1,test_scaffolds
Cn1nc(C(=O)Nc2ccc3ccccc3c2)c(=O)c2ccccc21,test_scaffolds
Cn1nc(C(=O)Nc2ccc3c(c2)OCCO3)c(=O)c2ccccc21,test_scaffolds
Cn1nc(C(=O)NC2CCCCCC2)c(=O)c2ccccc21,test_scaffolds
Cn1nc(C(=O)NCC(O)c2ccccc2)c(=O)c2ccccc21,test_scaffolds
Cn1nc(C(=O)NCCc2ccccc2)c(=O)c2ccccc21,test_scaffolds
COc1ccc(CCNC(=O)c2nn(C)c3ccccc3c2=O)cc1,test_scaffolds
Cn1nc(C(=O)NCCn2cnc3ccccc32)c(=O)c2ccccc21,test_scaffolds
Cn1nc(C(=O)NCCc2ccccc2F)c(=O)c2ccccc21,test_scaffolds
Cn1nc(C(=O)NCCc2cccc(F)c2)c(=O)c2ccccc21,test_scaffolds
Cn1nc(C(=O)NCCc2ccc(F)cc2)c(=O)c2ccccc21,test_scaffolds
Cn1nc(C(=O)NCCc2ccccc2Cl)c(=O)c2ccccc21,test_scaffolds
Cn1nc(C(=O)NCCc2cccc(Cl)c2)c(=O)c2ccccc21,test_scaffolds
Cn1nc(C(=O)NCCc2ccc(Cl)cc2)c(=O)c2ccccc21,test_scaffolds
COc1ccccc1CCNC(=O)c1nn(C)c2ccccc2c1=O,test_scaffolds
COc1cccc(CCNC(=O)c2nn(C)c3ccccc3c2=O)c1,test_scaffolds
CCn1nc(C(=O)Nc2ccc3ccccc3c2)c(=O)c2ccccc21,test_scaffolds
CCn1nc(C(=O)NC2CCCCCC2)c(=O)c2ccccc21,test_scaffolds
CCn1nc(C(=O)NCC(O)c2ccccc2)c(=O)c2ccccc21,test_scaffolds
CCn1nc(C(=O)NCCc2ccccc2)c(=O)c2ccccc21,test_scaffolds
CCn1nc(C(=O)NCCc2ccccc2F)c(=O)c2ccccc21,test_scaffolds
CCn1nc(C(=O)NCCc2cccc(F)c2)c(=O)c2ccccc21,test_scaffolds
CCn1nc(C(=O)NCCc2ccc(F)cc2)c(=O)c2ccccc21,test_scaffolds
Cc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc3ccccc3c1)nn2C,test_scaffolds
Cc1ccc2c(c1)c(=O)c(C(=O)NC1CCCCCC1)nn2C,test_scaffolds
Cc1ccc2c(c1)c(=O)c(C(=O)NCC(O)c1ccccc1)nn2C,test_scaffolds
Cc1ccc2c(c1)c(=O)c(C(=O)NCCc1ccccc1)nn2C,test_scaffolds
Cc1ccc2c(c1)c(=O)c(C(=O)NCCc1ccccc1F)nn2C,test_scaffolds
Cc1ccc2c(c1)c(=O)c(C(=O)NCCc1cccc(F)c1)nn2C,test_scaffolds
Cc1ccc2c(c1)c(=O)c(C(=O)NCCc1ccc(F)cc1)nn2C,test_scaffolds
Cn1nc(C(=O)NC2CCCCCC2)c(=O)c2cc(Cl)ccc21,test_scaffolds
Cn1nc(C(=O)NCCc2ccccc2)c(=O)c2cc(Cl)ccc21,test_scaffolds
CCn1nc(C(=O)NC2CCCCCC2)c(=O)c2cc(Cl)ccc21,test_scaffolds
Cn1nc(C(=O)Nc2ccc3ccccc3c2)c(=O)c2cc(F)ccc21,test_scaffolds
Cn1nc(C(=O)NC2CCCCCC2)c(=O)c2cc(F)ccc21,test_scaffolds
Cn1nc(C(=O)NCC(O)c2ccccc2)c(=O)c2cc(F)ccc21,test_scaffolds
Cn1nc(C(=O)NCCc2ccccc2)c(=O)c2cc(F)ccc21,test_scaffolds
Cn1nc(C(=O)NCCc2ccccc2F)c(=O)c2cc(F)ccc21,test_scaffolds
Cn1nc(C(=O)NCCc2cccc(F)c2)c(=O)c2cc(F)ccc21,test_scaffolds
Cn1nc(C(=O)NCCc2ccc(F)cc2)c(=O)c2cc(F)ccc21,test_scaffolds
CCn1nc(C(=O)NC2CCCCCC2)c(=O)c2cc(F)ccc21,test_scaffolds
CCn1nc(C(=O)NCCc2ccccc2)c(=O)c2cc(F)ccc21,test_scaffolds
CCOc1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
CC(C)Oc1ncnc(OC2CCCCC2)c1N,test_scaffolds
CC(C)Oc1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
Cc1ccc(Nc2ncnc(Oc3ccccc3)c2N)nc1,test_scaffolds
Nc1c(NCCN2CCOCC2)ncnc1Oc1ccccc1,test_scaffolds
Cc1ccc(Oc2ncnc(NCCN3CCOCC3)c2N)cc1,test_scaffolds
CCc1ccccc1NC(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
CC1(C(=O)Nc2ccccc2F)Oc2ccccc2NC1=O,test_scaffolds
CC1(C(=O)Nc2ccccc2Cl)Oc2ccccc2NC1=O,test_scaffolds
Nc1c(Nc2cccc3ncccc23)nc[nH]c1=O,test_scaffolds
Cc1cc(Oc2nc[nH]c(=O)c2N)cc(C)c1Cl,test_scaffolds
CC1(C(=O)Nc2ccc(F)c(Cl)c2)Oc2ccccc2NC1=O,test_scaffolds
Cc1cc(Oc2nc[nH]c(=O)c2N)ccc1Cl,test_scaffolds
Cc1cccc(NC(=O)C2(C)Oc3ccccc3NC2=O)c1C,test_scaffolds
Cc1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)C2(C)Oc3ccccc3NC2=O)c1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
Cc1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc1Cl,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
COc1ccccc1NC(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
CCOc1ccccc1NC(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
COc1ccc(Cl)cc1NC(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
CN(C(=O)C1(C)Oc2ccccc2NC1=O)c1ccccc1,test_scaffolds
CCN(C(=O)C1(C)Oc2ccccc2NC1=O)c1ccccc1,test_scaffolds
C=CCN(Cc1ccccc1)C(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
Nc1c(Nc2cccc3ncccc23)ncnc1Oc1cccnc1,test_scaffolds
CCN1C(=O)C(C)(C(=O)Nc2ccccc2F)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)Nc2ccccc2Cl)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)Nc2ccccc2OC)Oc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)N(C)c2ccccc2)Oc2ccccc21,test_scaffolds
CCN(C(=O)C1(C)Oc2ccccc2N(CC)C1=O)c1ccccc1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccccc1F)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccccc1Cl)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccc(F)c(Cl)c1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1cccc(C)c1C)O2,test_scaffolds
Cc1ccc(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)c1,test_scaffolds
COc1ccccc1NC(=O)C1(C)Oc2ccc(C)cc2NC1=O,test_scaffolds
CCOc1ccccc1NC(=O)C1(C)Oc2ccc(C)cc2NC1=O,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)N(C)c1ccccc1)O2,test_scaffolds
CCN(C(=O)C1(C)Oc2ccc(C)cc2NC1=O)c1ccccc1,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)Nc1ccccc1F)O2,test_scaffolds
COc1ccccc1NC(=O)C1(C)Oc2ccc(C)cc2N(C)C1=O,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)N(C)c1ccccc1)O2,test_scaffolds
CC(C)CCNc1ncnc(OC2CCCCC2)c1N,test_scaffolds
CC(C)CCNc1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
Nc1c(NC2CCCC2)ncnc1Oc1cccnc1,test_scaffolds
Cc1c(NC(=O)c2cc3ccccn3n2)c(C(N)=O)nn1C,test_scaffolds
Cc1nn(C)c(C(N)=O)c1NC(=O)c1cc2ccccn2n1,test_scaffolds
COC(=O)c1c(NC(=O)c2cc3ccccn3n2)c(C)nn1C,test_scaffolds
Cc1c(NC(=O)c2nn3ccccc3c2Cl)c(C(N)=O)nn1C,test_scaffolds
Cc1nn(C)c(C(N)=O)c1NC(=O)c1nn2ccccc2c1Cl,test_scaffolds
COC(=O)c1c(NC(=O)c2nn3ccccc3c2Cl)c(C)nn1C,test_scaffolds
COc1ccccc1Oc1ncnc(Nc2ccc(C)cn2)c1N,test_scaffolds
COc1ccc(Oc2ncnc(Nc3ccc(C)cn3)c2N)cc1,test_scaffolds
Cc1ccc(Nc2ncnc(-n3ccnc3)c2N)nc1,test_scaffolds
CCOC(=O)c1c(NC(=O)c2cc3occc3n2C)sc(C)c1C,test_scaffolds
COC(=O)C1CCN(c2ncnc(NC3CCCC3)c2N)CC1,test_scaffolds
Nc1c(NC2CCCC2)ncnc1-n1nnc2ccccc21,test_scaffolds
CCc1ccc(Oc2ncnc(NCCN3CCOCC3)c2N)cc1,test_scaffolds
Cc1ccc(Oc2ncnc(NCCN3CCOCC3)c2N)cc1C,test_scaffolds
COc1ccccc1Oc1ncnc(NCCN2CCOCC2)c1N,test_scaffolds
COc1ccc(Oc2ncnc(NCCN3CCOCC3)c2N)cc1,test_scaffolds
COC(=O)C1CCN(c2ncnc(-n3ccnc3)c2N)CC1,test_scaffolds
COCC(C)Nc1ncnc(OC2CCCCC2)c1N,test_scaffolds
COCC(C)Nc1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
CCC(C)Nc1ncnc(OC2CCCCC2)c1N,test_scaffolds
CCC(C)Nc1ncnc(-n2nnc3ccccc32)c1N,test_scaffolds
CCOC(=O)N1CCN(c2ncnc(-n3ccnc3)c2N)CC1,test_scaffolds
Nc1c(NCCc2cccs2)ncnc1OC1CCCCC1,test_scaffolds
Cc1cc(C)n(-c2ncnc(NCCc3cccs3)c2N)n1,test_scaffolds
Cc1cc(C)n(-c2ncnc(-n3ccnc3)c2N)n1,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1nc(C)cs1,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1nc(C)c(C)s1,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1nc(C)c(C(=O)OC)s1,test_scaffolds
C=CCOC(=O)c1sc(NC(=O)c2cc(C)nn2CC)nc1C,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)Nc1nccs1,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)Nc1nc(C)cs1,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)Nc1nc(C)c(C)s1,test_scaffolds
CCn1nc(C)c(Cl)c1C(=O)Nc1nc(C)c(C(=O)OC)s1,test_scaffolds
Cc1ccc2cccc(NC(=O)c3ccc4nccnc4c3)c2n1,test_scaffolds
CC1(C(=O)Nc2ccon2)Sc2ccccc2NC1=O,test_scaffolds
Cc1cc(NC(=O)C2(C)Sc3ccccc3NC2=O)no1,test_scaffolds
CN1C(=O)C(C)(C(=O)Nc2ccon2)Sc2ccccc21,test_scaffolds
Cc1cc(NC(=O)C2(C)Sc3ccccc3N(C)C2=O)no1,test_scaffolds
CCN1C(=O)C(C)(C(=O)Nc2ccon2)Sc2ccccc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)Nc2cc(C)on2)Sc2ccccc21,test_scaffolds
Cc1ccccc1NC(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
CCN1C(=O)C(C)(C(=O)Nc2ccccc2C)Oc2ccccc21,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccccc1C)O2,test_scaffolds
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)Nc1ccccc1C)O2,test_scaffolds
Cc1c(C(=O)Nc2nc3ccccc3s2)nnn1Cc1ccccc1,test_scaffolds
Cc1nnc(NC(=O)c2nnn(Cc3ccccc3)c2C)s1,test_scaffolds
CCc1nnc(NC(=O)c2nnn(Cc3ccccc3)c2C)s1,test_scaffolds
CCCc1nnc(NC(=O)c2nnn(Cc3ccccc3)c2C)s1,test_scaffolds
Cc1c(C(=O)Nc2nnc(C(C)C)s2)nnn1Cc1ccccc1,test_scaffolds
Cc1cccnc1NC(=O)c1cc2ccccn2n1,test_scaffolds
Cc1ccnc(NC(=O)c2cc3ccccn3n2)c1,test_scaffolds
Cc1ccc(NC(=O)c2cc3ccccn3n2)nc1,test_scaffolds
O=C(Nc1ccc(Cl)cn1)c1cc2ccccn2n1,test_scaffolds
O=C(Nc1ccccn1)c1nn2ccccc2c1Cl,test_scaffolds
Cc1cccnc1NC(=O)c1nn2ccccc2c1Cl,test_scaffolds
Cc1ccnc(NC(=O)c2nn3ccccc3c2Cl)c1,test_scaffolds
Cc1ccc(NC(=O)c2nn3ccccc3c2Cl)nc1,test_scaffolds
Cc1cccc(NC(=O)c2nn3ccccc3c2Cl)n1,test_scaffolds
O=C(Nc1ccc(Cl)cn1)c1nn2ccccc2c1Cl,test_scaffolds
O=C(Nc1ccon1)c1nn2ccccc2c1Cl,test_scaffolds
Cc1cc(NC(=O)c2nn3ccccc3c2Cl)no1,test_scaffolds
Cn1nc(C(=O)Nc2nc3ccccc3s2)c(=O)c2ccccc21,test_scaffolds
Cn1nc(C(=O)Nc2ccncc2)c(=O)c2ccccc21,test_scaffolds
Cn1nc(C(=O)Nc2ccon2)c(=O)c2ccccc21,test_scaffolds
Cc1cc(NC(=O)c2nn(C)c3ccccc3c2=O)no1,test_scaffolds
CCn1nc(C(=O)Nc2ccncc2)c(=O)c2ccccc21,test_scaffolds
CCn1nc(C(=O)Nc2ccon2)c(=O)c2ccccc21,test_scaffolds
CCn1nc(C(=O)Nc2cc(C)on2)c(=O)c2ccccc21,test_scaffolds
Cc1ccc2c(c1)c(=O)c(C(=O)Nc1ccncc1)nn2C,test_scaffolds
Cc1ccc2c(c1)c(=O)c(C(=O)Nc1ccon1)nn2C,test_scaffolds
Cc1ccc2c(c1)c(=O)c(C(=O)Nc1cc(C)on1)nn2C,test_scaffolds
Cn1nc(C(=O)Nc2ccncc2)c(=O)c2cc(Cl)ccc21,test_scaffolds
Cn1nc(C(=O)Nc2ccon2)c(=O)c2cc(Cl)ccc21,test_scaffolds
Cc1cc(NC(=O)c2nn(C)c3ccc(Cl)cc3c2=O)no1,test_scaffolds
CCn1nc(C(=O)Nc2ccncc2)c(=O)c2cc(Cl)ccc21,test_scaffolds
CCn1nc(C(=O)Nc2ccon2)c(=O)c2cc(Cl)ccc21,test_scaffolds
CCn1nc(C(=O)Nc2cc(C)on2)c(=O)c2cc(Cl)ccc21,test_scaffolds
Cn1nc(C(=O)Nc2ccncc2)c(=O)c2cc(F)ccc21,test_scaffolds
Cn1nc(C(=O)Nc2ccon2)c(=O)c2cc(F)ccc21,test_scaffolds
Cc1cc(NC(=O)c2nn(C)c3ccc(F)cc3c2=O)no1,test_scaffolds
CCn1nc(C(=O)Nc2ccncc2)c(=O)c2cc(F)ccc21,test_scaffolds
CCn1nc(C(=O)Nc2ccon2)c(=O)c2cc(F)ccc21,test_scaffolds
CCn1nc(C(=O)Nc2cc(C)on2)c(=O)c2cc(F)ccc21,test_scaffolds
Cn1nnnc1-c1cccc(C(=O)NCC(=O)N2CCOCC2)c1,test_scaffolds
Cn1nnnc1-c1cccc(C(=O)NCC(=O)N2CCCCC2)c1,test_scaffolds
CC1(C(=O)N(CCO)Cc2ccccc2)Oc2ccccc2NC1=O,test_scaffolds
CCn1nnnc1-c1cccc(C(=O)NCC(=O)N2CCOCC2)c1,test_scaffolds
CCn1nnnc1-c1cccc(C(=O)NCC(=O)N2CCCCC2)c1,test_scaffolds
COc1ccc(CNS(=O)(=O)c2cn[nH]c2)cn1,test_scaffolds
Cn1c(C(=O)NCC(=O)N2CCOCC2)cc2c(F)cccc21,test_scaffolds
COc1cccc2c1cc(C(=O)NCC(=O)N1CCOCC1)n2C,test_scaffolds
Cn1c(C(=O)NCC(=O)N2CCOCC2)cc2c(Cl)cccc21,test_scaffolds
Cn1c(C(=O)NCC(=O)N2CCOCC2)cc2ccc(Cl)cc21,test_scaffolds
Cn1c(C(=O)NCC(=O)N2CCOCC2)cc2ccc(F)cc21,test_scaffolds
O=C1Nc2ccccc2OC1CC(=O)N(CCO)Cc1ccccc1,test_scaffolds
O=C(NCc1nnc2n1CCC2)c1ccc2c(c1)OCO2,test_scaffolds
Nc1cccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1,test_scaffolds
Nc1ccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1,test_scaffolds
COc1ccccc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
O=C(c1cccnc1)N1CCCCC1c1nc2ccccc2[nH]1,test_scaffolds
Cn1c(=O)c2cc(NC(=O)C3CCCCC3)cnc2n(C)c1=O,test_scaffolds
COc1ccc(C(=O)Nc2ccc3c(C)cc(C)nc3n2)cc1,test_scaffolds
O=C(NCCn1ncc2ccccc2c1=O)c1ccccn1,test_scaffolds
O=C(NCCn1ccc2ccccc21)c1ccccn1,test_scaffolds
O=C(NCCn1ccc2ccc(F)cc21)c1ccccn1,test_scaffolds
O=C(NCCn1ccc2ccc(Cl)cc21)c1ccccn1,test_scaffolds
COc1ccc2c(ccn2CCNC(=O)c2ccccn2)c1,test_scaffolds
COc1cccc2c1ccn2CCNC(=O)c1ccccn1,test_scaffolds
O=C(NCCn1ccc2cc(Br)ccc21)c1ccccn1,test_scaffolds
Cc1cccc2c1ccn2CCNC(=O)c1ccccn1,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)c1cccs1,test_scaffolds
Cc1nnc(NC(=O)CNCc2ccccc2)s1,test_scaffolds
CCc1nnc(NC(=O)CNCc2ccccc2)s1,test_scaffolds
CCCc1nnc(NC(=O)CNCc2ccccc2)s1,test_scaffolds
CC(C)c1nnc(NC(=O)CNCc2ccccc2)s1,test_scaffolds
Cc1ccc(CNCC(=O)Nc2nncs2)cc1,test_scaffolds
Cc1ccc(CNCC(=O)Nc2nnc(C)s2)cc1,test_scaffolds
CCc1nnc(NC(=O)CNCc2ccc(C)cc2)s1,test_scaffolds
CCCc1nnc(NC(=O)CNCc2ccc(C)cc2)s1,test_scaffolds
Cc1ccc(CNCC(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
COc1ncccc1NC(=O)c1c[nH]c2ccccc12,test_scaffolds
COc1cccc(NC(=O)C(C)C2Sc3ccccc3NC2=O)c1,test_scaffolds
CC(C(=O)Nc1ccccc1F)C1Sc2ccccc2NC1=O,test_scaffolds
CC(C(=O)Nc1ccc(F)cc1)C1Sc2ccccc2NC1=O,test_scaffolds
Cc1cccc(C)c1NC(=O)C(C)C1Sc2ccccc2NC1=O,test_scaffolds
COc1ccccc1NC(=O)C(C)C1Sc2ccccc2NC1=O,test_scaffolds
COc1ccc(NC(=O)C(C)C2Sc3ccccc3NC2=O)cc1,test_scaffolds
Cc1ccccc1NC(=O)C(C)C1Sc2ccccc2NC1=O,test_scaffolds
Cc1cccc(NC(=O)C(C)C2Sc3ccccc3NC2=O)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)C2Sc3ccccc3NC2=O)cc1,test_scaffolds
CC(C(=O)Nc1ccccc1)C1Sc2ccccc2NC1=O,test_scaffolds
CC(C)c1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
CC(=O)c1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
NC(=O)c1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
CC(C)(C)OC(=O)N1Cc2cccc(Br)c2C1,test_scaffolds
CNC(=O)COC(=O)N1CCC(CCc2ccc(Cl)cc2)CC1,test_scaffolds
CCc1ccccc1OCC(=O)Nc1nnc(C(C)C)s1,test_scaffolds
CCc1nnc(NC(=O)COc2cccc(C(C)C)c2)s1,test_scaffolds
Cc1nnc(NC(=O)COc2cccc(C(C)C)c2)s1,test_scaffolds
CCOC(=O)C1=C(C)Nc2ncnn2C1c1cccc2ccccc12,test_scaffolds
COC(=O)C1=C(C)Nc2ncnn2C1c1cccc2ccccc12,test_scaffolds
Cc1cc(C)c(C)c(OCC(=O)Nc2nnc(C)s2)c1,test_scaffolds
Cc1cc(C)c(C)c(OCC(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
CCOc1ccc(OCC(=O)N2CCCCC2)cc1,test_scaffolds
COCC(=O)Nc1sc2c(c1C(N)=O)CCC2,test_scaffolds
COCc1nnc(NC(=O)COc2ccc(C)cc2)s1,test_scaffolds
CCCc1ccc(OCC(=O)Nc2nncs2)cc1,test_scaffolds
CCCc1ccc(OCC(=O)Nc2nnc(C)s2)cc1,test_scaffolds
COCc1nnc(NC(=O)COc2cc(C)c(Cl)c(C)c2)s1,test_scaffolds
COCc1nnc(NC(=O)COc2cc(C)cc(C)c2)s1,test_scaffolds
COCc1nnc(NC(=O)COc2ccc(C)c(C)c2)s1,test_scaffolds
COCc1nnc(NC(=O)COc2cccc(Cl)c2)s1,test_scaffolds
COCc1nnc(NC(=O)COc2ccccc2C)s1,test_scaffolds
COCc1nnc(NC(=O)COc2ccccc2OC)s1,test_scaffolds
Cc1cc(OCC(=O)Nc2nncs2)ccc1Br,test_scaffolds
O=C(COc1cccc(Br)c1)Nc1nncs1,test_scaffolds
COCc1nnc(NC(=O)COc2ccc(C)cc2C)s1,test_scaffolds
Cc1cccc(OCC(=O)Nc2nncs2)c1C,test_scaffolds
CCCc1nnc(NC(=O)COc2cccc(C)c2C)s1,test_scaffolds
COCc1nnc(NC(=O)COc2cccc(C)c2C)s1,test_scaffolds
COCc1nnc(NC(=O)COc2ccc(Cl)cc2C)s1,test_scaffolds
O=C(COc1ccccc1Br)Nc1nncs1,test_scaffolds
COCc1nnc(NC(=O)COc2cc(C)ccc2C)s1,test_scaffolds
COCc1nnc(NC(=O)COc2ccc(C(C)C)c(C)c2)s1,test_scaffolds
COCc1nnc(NC(=O)COc2c(C)ccc(C)c2C)s1,test_scaffolds
Cc1cc(Br)cc(C)c1OCC(=O)Nc1nncs1,test_scaffolds
CCc1ccccc1OCC(=O)Nc1nncs1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccccc2CC)s1,test_scaffolds
CCc1ccccc1OCC(=O)Nc1nnc(COC)s1,test_scaffolds
CC(C)c1cccc(OCC(=O)Nc2nncs2)c1,test_scaffolds
CCCc1nnc(NC(=O)COc2cccc(CC)c2)s1,test_scaffolds
CCc1cccc(OCC(=O)Nc2nnc(COC)s2)c1,test_scaffolds
Cc1cc(C)c(C)c(OCC(=O)Nc2nncs2)c1,test_scaffolds
COCc1nnc(NC(=O)COc2cc(C)cc(C)c2C)s1,test_scaffolds
O=C(Nc1nnc(C2CCCO2)s1)C1COc2ccccc2O1,test_scaffolds
O=C(Nc1nncs1)c1ccccc1CCc1ccccc1,test_scaffolds
CCOc1ccccc1OC(=O)c1ccc(OC)c(OC)c1,test_scaffolds
CC(C)(C)c1ccc(C(=O)Nc2nnc(C3CCCO3)s2)cc1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C3CCCO3)s2)cc1OC,test_scaffolds
O=C(Nc1nnc(C2CCCO2)s1)c1ccc(Cl)cc1,test_scaffolds
Nc1ccc(-c2csc(C3CCCCC3)n2)cc1,test_scaffolds
Nc1cccc(-c2csc(C3CCCCC3)n2)c1,test_scaffolds
Cc1ccc(NC(=O)c2cccc3c2OCCO3)c(O)c1,test_scaffolds
COCc1nnc(NC(=O)c2ccc(Br)cc2)s1,test_scaffolds
COc1ccccc1OC(C)C(=O)Nc1nncs1,test_scaffolds
Cc1cc(OCCCC(=O)N2CCOCC2)ccc1Cl,test_scaffolds
CCCc1ccc(OCCCC(=O)N2CCOCC2)cc1,test_scaffolds
Cc1nnc(NC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)s1,test_scaffolds
Cc1cc(OC(C)C(=O)Nc2nncs2)cc(C)c1Cl,test_scaffolds
NC(=O)COC(=O)CSc1nc(-c2ccccc2)cs1,test_scaffolds
NC(=O)COC(=O)CSc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CC(=O)Nc1nc(-c2ccc(OC(C)C)cc2)cs1,test_scaffolds
CCOc1ccccc1-c1csc(NC(=O)CC)n1,test_scaffolds
CCOc1ccccc1-c1csc(NC(=O)C(C)C)n1,test_scaffolds
CCC(CC)c1nnc(NC(=O)COc2ccc(C)cc2)s1,test_scaffolds
Cc1ccc(OCCCC(=O)N2CCOCC2)c(Br)c1,test_scaffolds
CCc1cc(Br)ccc1OCC(=O)Nc1nncs1,test_scaffolds
CCc1ccc(OCC(=O)Nc2nncs2)c(Br)c1,test_scaffolds
COc1cccc(OC(C)C(=O)N2CCCCC2)c1,test_scaffolds
COc1cccc(OC(C)C(=O)N2CCC(C)CC2)c1,test_scaffolds
COc1cccc(OC(C)C(=O)Nc2nnc(C)s2)c1,test_scaffolds
CCc1nnc(NC(=O)C(C)Oc2cccc(OC)c2)s1,test_scaffolds
COc1cccc(OC(C)C(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
CCCc1nnc(NC(=O)C(C)Oc2cccc(OC)c2)s1,test_scaffolds
COCc1nnc(NC(=O)C(C)Oc2cccc(OC)c2)s1,test_scaffolds
COc1cccc(OCC(=O)N2CCC(C)CC2)c1,test_scaffolds
COc1cccc(OCC(=O)Nc2nnc(C)s2)c1,test_scaffolds
CCc1nnc(NC(=O)COc2cccc(OC)c2)s1,test_scaffolds
COc1cccc(OCC(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
COCc1nnc(NC(=O)COc2cccc(OC)c2)s1,test_scaffolds
COCc1nnc(NC(=O)C(C)Oc2ccc(C(C)(C)C)cc2)s1,test_scaffolds
COC(=O)c1c(NC(=O)CC(C)C)sc2c1C(C(=O)OC)CC2,test_scaffolds
Cc1cc(Nc2ccc(F)c(C)c2)n2ncnc2n1,test_scaffolds
Nc1ccccc1OCCS(=O)c1ccc(Cl)cc1,test_scaffolds
Nc1ccccc1OCCS(=O)c1ccc(F)cc1,test_scaffolds
CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccccn2)n2nnnc2N1,test_scaffolds
CSc1nnc(NC(=O)c2c(C)cc(C)cc2C)s1,test_scaffolds
Nc1ccccc1OCCS(=O)c1ccccc1Br,test_scaffolds
Cc1cc(Nc2cc(F)ccc2F)n2ncnc2n1,test_scaffolds
Cc1ccc(Nc2cc(C)nc3ncnn23)c(F)c1,test_scaffolds
CCCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccnc1,test_scaffolds
CCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccnc1,test_scaffolds
CCCOC(=O)C1=C(C)Nc2nnnn2C1c1cccnc1,test_scaffolds
CCCCOC(=O)C1=C(C)Nc2nnnn2C1c1cccnc1,test_scaffolds
CCCSc1nc2n(n1)C(c1cccnc1)C(C(=O)OC)=C(C)N2,test_scaffolds
CCOc1ccccc1OCC(=O)Nc1nnc(SC)s1,test_scaffolds
CSc1nnc(NC(=O)COc2cccc(Cl)c2)s1,test_scaffolds
CSc1nnc(NC(=O)COc2ccc(C)cc2C)s1,test_scaffolds
CSc1nnc(NC(=O)COc2cc(C)ccc2C)s1,test_scaffolds
CSc1nnc(NC(=O)COc2ccccc2C(C)C)s1,test_scaffolds
CSc1nnc(NC(=O)COc2c(C)ccc(C)c2C)s1,test_scaffolds
CCc1ccccc1OCC(=O)Nc1nnc(SC)s1,test_scaffolds
CCSc1nnc(NC(=O)COc2ccccc2CC)s1,test_scaffolds
CCc1cccc(OCC(=O)Nc2nnc(SC)s2)c1,test_scaffolds
CSc1nnc(NC(=O)COc2cc(C)cc(C)c2C)s1,test_scaffolds
CCC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
CCOc1ccc(OCC(=O)Nc2nnc(SC)s2)cc1,test_scaffolds
COc1cccc(OC(C)C(=O)Nc2nnc(SC)s2)c1,test_scaffolds
CCSc1nnc(NC(=O)C(C)Oc2cccc(OC)c2)s1,test_scaffolds
COc1cccc(OCC(=O)Nc2nnc(SC)s2)c1,test_scaffolds
CCSc1nnc(NC(=O)COc2cccc(OC)c2)s1,test_scaffolds
Cc1ccc(CCC(=O)Nc2sc3c(c2C(N)=O)CCC3)cc1,test_scaffolds
NC(=O)c1c(NC(=O)CCc2ccc(Cl)cc2)sc2c1CCC2,test_scaffolds
Cc1cc(C)nc(C(=O)Nc2nnc(C3CCCO3)s2)c1,test_scaffolds
CCc1ccc(C(=O)Nc2nnc(COC)s2)cc1,test_scaffolds
CCOc1ccc(CCC(=O)NCC2CCCO2)cc1,test_scaffolds
CCOC(=O)Nc1nc(-c2ccccc2OC)cs1,test_scaffolds
CCOC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,test_scaffolds
CCCOC(=O)Nc1nc(-c2ccccc2OC)cs1,test_scaffolds
O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1ccc(=O)oc1,test_scaffolds
COc1ccc2oc(=O)c(C(=O)Nc3nnc(C4CC4)s3)cc2c1,test_scaffolds
CCc1ccc(C(=O)Nc2nnc(SC)s2)cc1,test_scaffolds
CC1=C(C(=O)Nc2cccc(C)c2)C(c2ccccn2)n2nnnc2N1,test_scaffolds
Nc1cc(=O)[nH]c(SCCOc2ccccc2N)n1,test_scaffolds
COc1ccccc1SCCOc1ccccc1N,test_scaffolds
CC1CCCC(NC(=O)c2ccnc(F)c2)C1C,test_scaffolds
CCN(C(=O)c1ccnc(F)c1)C1CCCCC1,test_scaffolds
COc1ccc2nc(NC(=O)c3ccnc(F)c3)sc2c1,test_scaffolds
Cc1ccc2nc(NC(=O)c3ccnc(F)c3)sc2c1,test_scaffolds
O=C(Nc1nc2ccccc2s1)c1ccnc(F)c1,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)c2ccnc(F)c2)CC1,test_scaffolds
CC(NC(=O)c1ccnc(F)c1)c1nnc2ccccn12,test_scaffolds
CCC1CCCCC1NC(=O)c1ccnc(F)c1,test_scaffolds
O=C(NC1CCCCC1C(F)(F)F)c1ccnc(F)c1,test_scaffolds
Cc1cc(C)c2nc(NC(=O)c3ccnc(F)c3)sc2c1,test_scaffolds
CC1CC1C(=O)NCc1cc(Br)ccc1F,test_scaffolds
Cc1cc(C)c2nccc(NC(=O)c3cccnc3)c2c1,test_scaffolds
O=C(Nc1ccnc2ccc(C(F)(F)F)cc12)c1cccnc1,test_scaffolds
Cc1ccc2nccc(NC(=O)c3cccnc3)c2c1,test_scaffolds
Cc1ccc2nccc(NC(=O)c3cncc(Br)c3)c2c1,test_scaffolds
O=C(Nc1ccnc2cc(C(F)(F)F)ccc12)c1cccnc1,test_scaffolds
O=C(Nc1ccnc2c(Cl)cccc12)c1cccnc1,test_scaffolds
O=C(Nc1ccnc2c(C(F)(F)F)cccc12)c1cccnc1,test_scaffolds
O=C(Nc1ccnc2cc(Cl)ccc12)c1cccnc1,test_scaffolds
Cc1cccc2c(NC(=O)c3cccnc3)ccnc12,test_scaffolds
Cc1cccc2c(NC(=O)c3cncc(Br)c3)ccnc12,test_scaffolds
O=C(Nc1ccnc2ccc(Br)cc12)c1cccnc1,test_scaffolds
COc1ccc2nccc(NC(=O)c3cccnc3)c2c1,test_scaffolds
O=C(Nc1ccnc2c(F)cccc12)c1cccnc1,test_scaffolds
O=C(Nc1ccnc2c(F)cccc12)c1cncc(Br)c1,test_scaffolds
O=C(Nc1ccnc2c(F)cc(F)cc12)c1cccnc1,test_scaffolds
O=C(Nc1ccnc2ccccc12)c1cncc(Br)c1,test_scaffolds
N#Cc1ccc(OCCOc2ccc(CO)cc2)cc1,test_scaffolds
O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCC(O)CC1,test_scaffolds
Cc1ncsc1C(=O)N1CCc2ccc(O)cc2C1,test_scaffolds
Cc1c2nc(-c3ccco3)nc(NCC3CCCO3)c2nn1C,test_scaffolds
Cc1nc(NCc2nc3ccccc3n2C)c2nn(C)c(C)c2n1,test_scaffolds
CCn1c(CNc2nc(C)nc3c(C)n(C)nc23)nc2ccccc21,test_scaffolds
Cc1nc(NCc2ccncc2)c2nn(C)c(C)c2n1,test_scaffolds
Cn1nc(C(=O)NC2CC2)c(F)c1NC(=O)CCc1ccccc1,test_scaffolds
Cc1ccc(C(=O)NCCNc2ccc(C)nn2)cc1,test_scaffolds
Cc1nnc2sc(NC(=O)COc3ccccc3Cl)nn12,test_scaffolds
CCCCc1nnc2sc(NC(=O)COc3ccc(F)cc3)nn12,test_scaffolds
CCCc1nnc2sc(NC(=O)COc3cc(C)cc(C)c3)nn12,test_scaffolds
Cc1ccc(OCC(=O)Nc2nn3c(C)nnc3s2)cc1,test_scaffolds
Cc1ccc(C)c(OCC(=O)Nc2nn3c(C)nnc3s2)c1,test_scaffolds
COc1ccc(OCC(=O)Nc2nn3c(C)nnc3s2)cc1,test_scaffolds
Cc1cccc(OCC(=O)Nc2nn3c(C)nnc3s2)c1C,test_scaffolds
Cc1cccc(C)c1OCC(=O)Nc1nn2c(C)nnc2s1,test_scaffolds
Cc1nnc2sc(NC(=O)COc3ccc(Cl)cc3)nn12,test_scaffolds
COc1ccc(-c2nnc3sc(NC(=O)C4CC4)nn23)cc1OC,test_scaffolds
O=C(Nc1nn2c(-c3ccc(Cl)cc3)nnc2s1)C1CC1,test_scaffolds
O=C(Nc1nn2c(-c3cccc(Cl)c3)nnc2s1)C1CC1,test_scaffolds
CCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccc(C)cc1,test_scaffolds
CCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccccc1F,test_scaffolds
CCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccccc1C,test_scaffolds
CCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccccc1,test_scaffolds
CCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1cccc(F)c1,test_scaffolds
CCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1cccc(C)c1,test_scaffolds
Cc1ccc(NC(=O)N(C)Cc2cc(=O)[nH]c3ccccc23)cc1F,test_scaffolds
CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccc(F)cc1F,test_scaffolds
Cc1cccc(NC(=O)N(C)Cc2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
COc1ccccc1NC(=O)N(C)Cc1cc(=O)[nH]c2ccccc12,test_scaffolds
Cc1ccc(NC(=O)N(C)Cc2cc(=O)[nH]c3ccccc23)cc1C,test_scaffolds
COc1cccc(NC(=O)N(C)Cc2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
Cc1cccc(NC(=O)N(C)Cc2cc(=O)[nH]c3ccccc23)c1C,test_scaffolds
Cc1ccccc1NC(=O)N(C)Cc1cc(=O)[nH]c2ccccc12,test_scaffolds
Cc1cc(C)cc(NC(=O)N(C)Cc2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)N(C)Cc2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccccc1F,test_scaffolds
CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1cccc(F)c1,test_scaffolds
CCC(=O)Nc1cccc(OCc2cc(=O)n3cc(C)sc3n2)c1,test_scaffolds
CCOC(=O)c1ccc(NCc2ccco2)c(N)c1,test_scaffolds
NC(=O)c1cc(N)ccc1NCCc1cccnc1,test_scaffolds
CCCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccccc1,test_scaffolds
CCc1nc(N2CCCC2)c2cc(CC)sc2n1,test_scaffolds
CCc1nc(NCc2ccco2)c2c3c(sc2n1)CCC3,test_scaffolds
CCc1nc(N2CCN(CCO)CC2)c2c3c(sc2n1)CCC3,test_scaffolds
COc1cccc(CCNc2nc(C)cc(C)n2)c1,test_scaffolds
COc1ccccc1CCNc1nc(C)cc(C)n1,test_scaffolds
CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N2CCCC2)cc1Br,test_scaffolds
COc1cc(Cl)ccc1S(=O)(=O)N1CCCC1,test_scaffolds
COc1cc(Br)ccc1S(=O)(=O)N1CCCC1,test_scaffolds
CCOc1cc(Cl)ccc1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1ccc(Cl)cc1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1ccc(Cl)cc1S(=O)(=O)N1CCN=C1c1ccccc1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
CCCOc1ccc2cc(S(=O)(=O)NCC3CCCO3)ccc2c1,test_scaffolds
COc1cccc(NC(=O)NCCc2ccc(O)cc2)c1,test_scaffolds
CCOc1ccc(OCC(=O)N2CC(C)CC(C)C2)cc1,test_scaffolds
CCOc1ccc(OCC(=O)N(C)Cc2cccs2)cc1,test_scaffolds
CCOc1ccc(OCC(=O)N2CCCC(C)C2)cc1,test_scaffolds
COc1ccc(-c2nnc(SC(C)C(=O)N3CCCCC3)o2)cc1,test_scaffolds
O=S(=O)(c1ccc2[nH]c3ccccc3c2c1)N1CCOCC1,test_scaffolds
CCn1c(SCC(=O)N2CCN(C)CC2)nnc1-c1ccco1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2cc(Cl)ccc2Cl)CC1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)OCc2ccc3c(c2)OCO3)cc1,test_scaffolds
O=C(COc1cccc(C(F)(F)F)c1)N1CCCCC1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccc(F)cc2Cl)CC1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccc(F)cc1Cl,test_scaffolds
CC1CCCN(C(=O)COc2ccc(F)cc2Cl)C1,test_scaffolds
CC1CCN(C(=O)COc2ccc(F)cc2Cl)CC1,test_scaffolds
CC1CCN(C(=O)COc2ccc(F)c(Cl)c2)CC1,test_scaffolds
O=C(COc1ccc(F)c(Cl)c1)N1CCCCC1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccc(F)c(Cl)c1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2cc(C)ccc2C)CC1,test_scaffolds
Cc1ccc(C)c(OCC(=O)N(C)Cc2cccs2)c1,test_scaffolds
Cc1ccc(OCC(=O)N(C)Cc2cccs2)cc1C,test_scaffolds
Cc1ccc(OCC(=O)NCC(=O)Nc2ccc(F)cc2)cc1C,test_scaffolds
Cc1cc(C)cc(OCC(=O)N(C)Cc2cccs2)c1,test_scaffolds
CCc1ccccc1OCC(=O)N1CCC(C(=O)OC)CC1,test_scaffolds
Cc1ccc(C)c(OCC(=O)NCC(=O)Nc2ccc(F)cc2)c1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccccc2CC)CC1,test_scaffolds
CCc1ccccc1OCC(=O)NCC(=O)Nc1ccc(F)cc1,test_scaffolds
CCc1ccccc1OCC(=O)N1CCCC(C)C1,test_scaffolds
CCc1ccccc1OCC(=O)N1CCC(C)CC1,test_scaffolds
COC(=O)CCSc1cc(C)nc2ccc(F)cc12,test_scaffolds
COC(=O)CCSc1cc(C)nc2ccc(OC)cc12,test_scaffolds
O=C(Oc1ncc(Cl)cc1Cl)c1ccco1,test_scaffolds
Cc1cccnc1Sc1nnc(NC(=O)C2CC2)s1,test_scaffolds
COC(=O)CCC(=O)Nc1cccc2ncccc12,test_scaffolds
Cc1ccc(N2CCCC2=O)cc1NC(=O)c1ccc(N(C)C)cc1,test_scaffolds
Cn1c(C(=O)Nc2cccc(C3OCCCO3)c2)cc(=O)n(C)c1=O,test_scaffolds
CN(C)C(=O)c1ccc(NC(=O)NC2CC2)cc1Cl,test_scaffolds
O=C(c1cc(-c2ccccc2)on1)N1CCOC2CCCCC21,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1C(F)(F)F,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(NCC1(O)CCCC1)c1cc(-c2ccccc2)on1,test_scaffolds
c1cnc2c(Nc3ncnc4[nH]ncc34)cccc2c1,test_scaffolds
CCn1ncc(Nc2ncnc3[nH]c(C)nc23)c1C,test_scaffolds
Cc1nc2c(Nc3ccc4c(c3)OCO4)ncnc2[nH]1,test_scaffolds
CC(=O)N1CCN(c2ncnc3c2NC(=O)CN3)CC1,test_scaffolds
O=C1CNc2ncnc(NCCc3cccs3)c2N1,test_scaffolds
CS(=O)(=O)N1CCN(c2ncnc3c2NC(=O)CN3)CC1,test_scaffolds
CC1CN(c2ncnc3c2NC(=O)CN3)CC(C)O1,test_scaffolds
COc1ccc(CC(=O)N2CCC(c3nc(C)no3)CC2)cc1,test_scaffolds
Cc1noc(C2CCN(C(=O)Cc3ccccc3)CC2)n1,test_scaffolds
Cc1noc(C2CCN(C(=O)C3CCCCC3)CC2)n1,test_scaffolds
Cc1noc(C2CCN(C(=O)C3CC3c3ccccc3)CC2)n1,test_scaffolds
Cc1noc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1,test_scaffolds
Cc1noc(C2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)n1,test_scaffolds
Cc1noc(C2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)n1,test_scaffolds
CCC(C(=O)N1CCC(c2nc(C)no2)CC1)c1ccccc1,test_scaffolds
Cc1noc(C2CCN(C(=O)CCCc3ccccc3)CC2)n1,test_scaffolds
CCCc1noc(C2CCN(C(=O)Cc3ccc(OC)cc3)CC2)n1,test_scaffolds
CCCc1noc(C2CCN(C(=O)C3CCCCC3)CC2)n1,test_scaffolds
CCCc1noc(C2CCN(C(=O)C3CC3c3ccccc3)CC2)n1,test_scaffolds
CCCc1noc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1,test_scaffolds
CC(C)c1noc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1,test_scaffolds
CCC(C)c1noc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1,test_scaffolds
Cc1noc(C2CCCN(C(=O)c3ccn(C4CCCC4)n3)C2)n1,test_scaffolds
CCc1noc(C2CCCN(C(=O)c3ccccn3)C2)n1,test_scaffolds
CCCc1noc(C2CCCN(C(=O)c3ccccn3)C2)n1,test_scaffolds
Cc1noc(C2CCCCN2C(=O)NC2CCCCC2)n1,test_scaffolds
CCc1noc(C2CCCCN2C(=O)c2cccs2)n1,test_scaffolds
CCc1noc(C2CCCCN2C(=O)CCC2CCCC2)n1,test_scaffolds
CCc1noc(C2CCCCN2C(=O)c2ccc(C)s2)n1,test_scaffolds
CCc1noc(C2CCCCN2C(=O)C2CCCO2)n1,test_scaffolds
CCc1noc(C2CCCCN2C(=O)c2ccc3c(c2)OCO3)n1,test_scaffolds
CCCc1noc(C2CCCCN2C(=O)c2ccc3c(c2)OCO3)n1,test_scaffolds
CC(C)c1noc(C2CCCCN2C(=O)C2CCCO2)n1,test_scaffolds
CC(C)c1noc(C2CCCCN2C(=O)c2ccc3c(c2)OCO3)n1,test_scaffolds
CCC(C)c1noc(C2CCCCN2C(=O)c2cccs2)n1,test_scaffolds
COc1ccc(OC)c(N2Cc3nc(N(C)C)ncc3C2=O)c1,test_scaffolds
COc1ccc(N2Cc3nc(N(C)C)ncc3C2=O)c(OC)c1,test_scaffolds
Nc1ncc2c(n1)CN(Cc1ccccc1C(F)(F)F)C2=O,test_scaffolds
CN(C)c1ncc2c(n1)CN(c1ccc(F)cc1)C2=O,test_scaffolds
O=C1c2cnc(N3CCCCC3)nc2CN1CC1CCCO1,test_scaffolds
O=C1c2cnc(N3CCCCC3)nc2CN1Cc1cccnc1,test_scaffolds
CCc1noc(C2CCCN(C(=O)c3ccn(C4CCCC4)n3)C2)n1,test_scaffolds
Cc1noc(C2CCCCN2C(=O)c2cccs2)n1,test_scaffolds
Cc1noc(C2CCCCN2C(=O)c2ccc(C)s2)n1,test_scaffolds
CCCc1noc(C2CCCCN2C(=O)C2CCCO2)n1,test_scaffolds
CC(C)Cc1noc(C2CCCCN2C(=O)c2cccs2)n1,test_scaffolds
CC(C)Cc1noc(C2CCCCN2C(=O)C2CCCO2)n1,test_scaffolds
Cc1noc(C2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)n1,test_scaffolds
Cc1nn(C)c2cnn(C(C)C(=O)NCC(=O)N3CCCCC3)c12,test_scaffolds
CCC(C)c1noc(C2CCCCN2C(=O)C2CCCO2)n1,test_scaffolds
Cc1nn(C)c2cnn(Cc3ccc(C(=O)N(C)C)cc3)c12,test_scaffolds
COCCNC(=O)c1ccc(Cn2ncc3c2c(C)nn3C)cc1,test_scaffolds
CCn1nc(C)c2c1cnn2CC(=O)NCc1nc2ccccc2[nH]1,test_scaffolds
O=C1CNc2ncnc(Nc3ccc4c(c3)OCCO4)c2N1,test_scaffolds
CCn1nc(C)c2c1cnn2CC(=O)NCC(=O)N1CCCCC1,test_scaffolds
Cc1cc(NC(=O)C(C)n2cc3c(n2)c(C)nn3C)no1,test_scaffolds
Cc1nn(C)c2cn(C(C)C(=O)Nc3ccon3)nc12,test_scaffolds
CC(=O)c1c(Nc2ccc(Br)cc2)cc(C)oc1=O,test_scaffolds
COC(=O)c1ccc(Nc2cc(C)oc(=O)c2C(C)=O)cc1,test_scaffolds
CC(=O)c1c(Nc2ccc3c(c2)OCO3)cc(C)oc1=O,test_scaffolds
CC(=O)c1c(Nc2ccccc2N)cc(C)oc1=O,test_scaffolds
CC(=O)c1c(Nc2ccc(Cl)cc2)cc(C)oc1=O,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(C#N)CC2)cc1C,test_scaffolds
N#CC1CCN(C(=O)COc2cc(Cl)ccc2Cl)CC1,test_scaffolds
CCOC(=O)N1CCN(C(C#N)c2ccccc2F)CC1,test_scaffolds
CS(=O)(=O)N1CCN(C(C#N)c2ccccc2F)CC1,test_scaffolds
CCOC(=O)N1CCN(C(C#N)c2ccc(F)cc2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(C(C#N)c2ccc(F)cc2)CC1,test_scaffolds
CCOC(=O)N1CCN(C(C#N)c2ccccc2C)CC1,test_scaffolds
Cc1ccccc1C(C#N)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
CCOC(=O)N1CCN(C(C#N)c2ccc(C)cc2)CC1,test_scaffolds
Cc1ccc(C(C#N)N2CCN(S(C)(=O)=O)CC2)cc1,test_scaffolds
CCOC(=O)N1CCN(C(C#N)c2cccc(OC)c2)CC1,test_scaffolds
COc1cccc(C(C#N)N2CCN(S(C)(=O)=O)CC2)c1,test_scaffolds
CCOC(=O)N1CCN(C(C#N)c2ccc(OC)cc2)CC1,test_scaffolds
COc1ccc(C(C#N)N2CCN(S(C)(=O)=O)CC2)cc1,test_scaffolds
CCOC(=O)N1CCN(C(C#N)c2ccccc2Cl)CC1,test_scaffolds
CS(=O)(=O)N1CCN(C(C#N)c2ccccc2Cl)CC1,test_scaffolds
CCOC(=O)N1CCN(C(C#N)c2cccc(Cl)c2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(C(C#N)c2cccc(Cl)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(C(C#N)c2ccc(Cl)cc2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(C(C#N)c2ccc(Cl)cc2)CC1,test_scaffolds
CCOC(=O)N1CCN(C(C#N)c2ccc(CC)cc2)CC1,test_scaffolds
CCc1ccc(C(C#N)N2CCN(S(C)(=O)=O)CC2)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)C1,test_scaffolds
COc1cc(C)c(C(=O)Nc2ccc(-c3nnco3)cc2)cc1OC,test_scaffolds
NC(=O)C1CCN(C(=O)COCCOc2ccccc2)C1,test_scaffolds
CCCc1noc2nc(C3CC3)cc(C(=O)N3CCC(C(N)=O)C3)c12,test_scaffolds
CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CCC(C(N)=O)C3)c12,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1cc2c(cc1Cl)OCCO2,test_scaffolds
NC(=O)C1CCN(C(=O)CCCn2c(=O)oc3ccccc32)C1,test_scaffolds
O=C(Nc1ccc2ncccc2c1)c1cc2c(cc1Cl)OCCO2,test_scaffolds
O=C(Cc1ccc(-c2nc3ccccc3o2)cc1)N1CCOCC1,test_scaffolds
NC(=O)C1CCN(C(=O)COc2ccccc2-c2ccccc2)C1,test_scaffolds
O=C(c1cccc2c(Cl)cccc12)N1CCCC1,test_scaffolds
O=C(c1cccc2c(Cl)cccc12)N1CCOCC1,test_scaffolds
O=C(c1cccc2c(Br)cccc12)N1CCCC1,test_scaffolds
O=C(c1cccc2c(Br)cccc12)N1CCOCC1,test_scaffolds
COc1c[nH]c(CSc2nnc(C)s2)cc1=O,test_scaffolds
O=C(CCCN1Cc2ccccc2C1=O)NCc1ccc(F)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)CCc2nnc(-c3ccccc3)o2)C1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCC(C(N)=O)C1,test_scaffolds
Cc1ccc(-c2nnc(CCC(=O)N3CCC(C(N)=O)C3)o2)cc1,test_scaffolds
Cc1cc(C(=O)N2CCC(C(N)=O)C2)c(C)n1C1CCCCC1,test_scaffolds
COc1ccc2c(ccn2CC(=O)N2CCC(C(N)=O)C2)c1,test_scaffolds
NC(=O)C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)C1,test_scaffolds
CC(C)C(CC(=O)N1CCN(c2ncccn2)CC1)c1ccccc1,test_scaffolds
N#Cc1ccccc1NC(=O)c1cc(-c2ccccc2)on1,test_scaffolds
NC(=O)C1CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)C1,test_scaffolds
NC(=O)C1CCN(C(=O)c2cccc3ccccc23)C1,test_scaffolds
Cc1oc(-c2ccccc2)nc1CC(=O)N1CCC(C(N)=O)C1,test_scaffolds
COc1ccccc1C(=O)NCCc1nc(-c2ccccn2)cs1,test_scaffolds
O=C(NC(c1ccc(Cl)cc1)c1cccs1)c1cnccn1,test_scaffolds
Nc1cccc(C(=O)CN2CCN(c3ncccn3)CC2)c1,test_scaffolds
Cc1ccc(C(=O)CN2CCN(c3ncccn3)CC2)cc1N,test_scaffolds
Nc1cc(CCC(=O)N2CCN(c3ncccn3)CC2)ccc1O,test_scaffolds
Cc1ccsc1C(=O)NCc1nnc2n1CCCC2,test_scaffolds
Cc1ccc(C(=O)NCc2nnc3n2CCCC3)s1,test_scaffolds
O=C(NCc1nnc2n1CCCC2)c1cccs1,test_scaffolds
c1ccc2c(-c3ccc4c(c3)OCCO4)n[nH]c2c1,test_scaffolds
COc1ccc(-c2n[nH]c3ccccc23)cc1OC,test_scaffolds
COc1ccc(-c2n[nH]c3ccccc23)c(OC)c1OC,test_scaffolds
CNc1ccc(-c2ccc(OC)c(OC)c2OC)s1,test_scaffolds
COc1ccc(-c2n[nH]c3ccccc23)c(OC)c1,test_scaffolds
COc1cc(OC)c(-c2n[nH]c3ccccc23)c(OC)c1,test_scaffolds
N#Cc1c(N)c(S(=O)(=O)c2ccccc2)cn1Cc1ccccc1,test_scaffolds
Cc1c(C(=O)N2CC(C)Oc3ccccc32)oc2ccc(F)cc12,test_scaffolds
COc1ccc2oc(C)c(C(=O)Nc3ccccc3F)c2c1,test_scaffolds
COc1ccc2oc(C)c(C(=O)Nc3ccc(F)cc3)c2c1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2c(C)oc3ccc(OC)cc23)c1,test_scaffolds
CS(=O)(=O)NCC1CCCN(C(=O)c2ccc3c(c2)CCC3)C1,test_scaffolds
CS(=O)(=O)NCC1CCCN(C(=O)COc2ccc(F)cc2)C1,test_scaffolds
Cn1ccc(C(=O)N2CCCC(CNS(C)(=O)=O)C2)cc1=O,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCCC(CNS(C)(=O)=O)C1,test_scaffolds
COC(=O)c1sc(Sc2ccccc2)c(NC(C)=O)c1N,test_scaffolds
COC(=O)c1sc(Sc2ccc(C)cc2)c(NC(C)=O)c1N,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)NCC1Cc2ccccc2O1,test_scaffolds
Cc1nc(C)c(CC(=O)NCc2ccc3c(c2)OCO3)s1,test_scaffolds
Cc1nc(C)c(CC(=O)NCCc2ccccc2)s1,test_scaffolds
Cc1nc(C)c(CC(=O)NCCc2ccc(F)cc2)s1,test_scaffolds
COc1ccccc1CCNC(=O)Cc1sc(C)nc1C,test_scaffolds
COc1cccc(CCNC(=O)Cc2sc(C)nc2C)c1,test_scaffolds
COc1ccc(CCNC(=O)Cc2sc(C)nc2C)cc1,test_scaffolds
Cc1nc(C)c(CC(=O)NCCc2ccc(Cl)cc2)s1,test_scaffolds
Cc1nc(C)c(CC(=O)Nc2ccc3c(c2)OCO3)s1,test_scaffolds
O=C(CCc1cc2ccccc2[nH]c1=O)N1CCOCC1,test_scaffolds
O=C(CCc1cc2ccccc2[nH]c1=O)N1CCC2(CC1)OCCO2,test_scaffolds
Cc1ccc2cc(CCC(=O)N3CCOCC3)c(=O)[nH]c2c1,test_scaffolds
Cc1ccc2[nH]c(=O)c(CCC(=O)N3CCOCC3)cc2c1,test_scaffolds
COc1ccc2[nH]c(=O)c(CCC(=O)N3CCOCC3)cc2c1,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)N1CCc2ncsc2C1,test_scaffolds
Cc1nc2c(s1)CN(S(=O)(=O)c1c(C)n[nH]c1C)CC2,test_scaffolds
O=C(Cc1ccccc1)N1CCOC2CCCCC21,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CCOC2CCCCC21,test_scaffolds
COc1ccc(CC(=O)N2CCOC3CCCCC32)cc1,test_scaffolds
COc1ccc(CC(=O)N2CCOC3CCCCC32)cc1OC,test_scaffolds
Cc1ccc(-c2nnc(CCC(=O)N3c4ccccc4CC3C)o2)cc1,test_scaffolds
CC1CCCN(C(=O)C2CCCN2S(=O)(=O)c2cccs2)C1,test_scaffolds
CC1CCCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1,test_scaffolds
CCN(C(=O)CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1,test_scaffolds
CC(C)(CC(=O)N1CCN(C(=O)C2CCCO2)CC1)c1ccccc1,test_scaffolds
Cc1ccc(OCC(=O)N2CCN(C(=O)C3CCCCC3)CC2)cc1,test_scaffolds
CC(NC(=O)Nc1ccccc1)C(=O)N1CCCC1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NC(C)C(=O)N2CCCC2)c1,test_scaffolds
CCc1ccc(S(=O)(=O)NC(C)C(=O)N2CCCC2)cc1,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)NC(C)C(=O)N1CCCC1,test_scaffolds
Cc1cccc(S(=O)(=O)NC(C)C(=O)N2CCCC2)c1,test_scaffolds
CC(NS(=O)(=O)c1cccc(Cl)c1)C(=O)N1CCCC1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1Cl)C(=O)N1CCCC1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NC(C)C(=O)N1CCCCC1,test_scaffolds
CC(NC(=O)Nc1ccccc1)C(=O)N1CCOCC1,test_scaffolds
CC(NC(=O)Nc1ccc(Cl)cc1)C(=O)N1CCOCC1,test_scaffolds
O=C(Nc1ccc2occc(=O)c2c1)c1ccccc1,test_scaffolds
COC(=O)c1cc(=O)c2cc(NC(=O)c3ccccc3)ccc2o1,test_scaffolds
Cc1ccc(-c2ccc(=O)n(CCC(=O)NCc3ccco3)n2)cc1,test_scaffolds
O=C(CCn1nc(-c2ccc(F)cc2)ccc1=O)NCc1ccco1,test_scaffolds
O=C(Cn1nc(C(=O)N2CCCC2)ccc1=O)N1CCCCCC1,test_scaffolds
CC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCOCC1,test_scaffolds
CCC(=O)N1CCN(C(C#N)c2ccc(OC)cc2)CC1,test_scaffolds
CCCC(=O)N1CCN(C(C#N)c2ccc(OC)cc2)CC1,test_scaffolds
CCCCC(=O)N1CCN(C(C#N)c2ccc(OC)cc2)CC1,test_scaffolds
COc1ccc(C(C#N)N2CCN(C(=O)C3CCCO3)CC2)cc1,test_scaffolds
COc1ccc(C(C#N)N2CCN(C(=O)C(C)(C)C)CC2)cc1,test_scaffolds
CCC(CC)C(=O)N1CCN(C(C#N)c2ccc(OC)cc2)CC1,test_scaffolds
COc1ccc(C(C#N)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1,test_scaffolds
COc1ccccc1OCC(=O)N1CCC(C(=O)N(C)C)CC1,test_scaffolds
CCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,test_scaffolds
COc1ccc(OCCNC(=O)Cc2cn3cccc(C)c3n2)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc3occc(=O)c3c2)cc1,test_scaffolds
COC(=O)c1cc(=O)c2cc(NC(=O)c3ccc(C)cc3)ccc2o1,test_scaffolds
Cc1ccccc1C(=O)Nc1ccc2occc(=O)c2c1,test_scaffolds
COC(=O)c1cc(=O)c2cc(NC(=O)c3ccccc3C)ccc2o1,test_scaffolds
COc1ccc(C(=O)Nc2ccc3occc(=O)c3c2)cc1,test_scaffolds
COc1ccccc1C(=O)Nc1ccc2occc(=O)c2c1,test_scaffolds
O=C(Nc1ccc2occc(=O)c2c1)c1ccc(Cl)cc1,test_scaffolds
CCC(C)NC(=O)c1ccc(CNC(=O)C2CC2)cc1,test_scaffolds
O=C(Nc1ccc2occc(=O)c2c1)c1ccc(Br)cc1,test_scaffolds
O=C(Nc1ccc2occc(=O)c2c1)c1ccccc1Br,test_scaffolds
COc1cccc(C(=O)Nc2ccc3occc(=O)c3c2)c1,test_scaffolds
O=C(Nc1ccc2occc(=O)c2c1)c1ccccc1Cl,test_scaffolds
COc1ccc(C(=O)Nc2ccc3occc(=O)c3c2)cc1OC,test_scaffolds
COc1cccc(OC)c1C(=O)Nc1ccc2occc(=O)c2c1,test_scaffolds
O=C(Cc1cn2ccccc2n1)N1CCCCCC1,test_scaffolds
CCN1CCN(C(=O)Cc2cn3ccccc3n2)CC1,test_scaffolds
O=C(Nc1ccc2occc(=O)c2c1)c1ccc(F)cc1,test_scaffolds
COC(=O)c1cc(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2o1,test_scaffolds
O=C(Nc1ccc2occc(=O)c2c1)c1ccccc1F,test_scaffolds
COC(=O)c1cc(=O)c2cc(NC(=O)c3ccccc3F)ccc2o1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2ccc3occc(=O)c3c2)c1,test_scaffolds
O=C(Oc1ccc2cc(-c3ccccn3)c(=O)oc2c1)c1cccnc1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)CCC(=O)NC2CCC(O)CC2)c1,test_scaffolds
COc1cccc(C(=O)NCC(=O)NCCc2ccccn2)c1,test_scaffolds
O=C(NCCc1ccccn1)C1CC(=O)N(Cc2ccccc2)C1,test_scaffolds
O=C(CCc1ccccc1)NCCc1ccccn1,test_scaffolds
COc1ccccc1C(=O)NCC(=O)NCCc1ccccn1,test_scaffolds
CC(NC(=O)CSc1ccncc1)c1ccncc1,test_scaffolds
COCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
CCc1nnc(NC(=O)Cc2cn3ccccc3n2)s1,test_scaffolds
Cc1ccc2oc(C(=O)Nc3ccncc3)cc2c1,test_scaffolds
COc1ccc(-c2ccc(CO)s2)cc1OC,test_scaffolds
COc1ccc(OC)c(-c2ccc(CO)s2)c1,test_scaffolds
COc1ccc(-c2ccc(CO)s2)c(OC)c1,test_scaffolds
Cc1ccc2oc(C(=O)Nc3cc(C)on3)cc2c1,test_scaffolds
O=C(NCc1ccccc1)NCc1ccccc1F,test_scaffolds
Cc1csc(CCNC(=O)NCC2CC2C)n1,test_scaffolds
Cc1csc(CCNC(=O)NC(C)C2CCCO2)n1,test_scaffolds
Cc1cc(-c2ccccc2C)c(C#N)c(N(C)C)n1,test_scaffolds
Cc1cccc(-c2cc(C)nc(N(C)C)c2C#N)c1,test_scaffolds
Cc1ccc(-c2cc(C)nc(N(C)C)c2C#N)cc1,test_scaffolds
CNC(=O)CC(c1cccs1)C1CCCCC1,test_scaffolds
Cc1cc(Cl)ccc1OCCc1cc(N)n[nH]1,test_scaffolds
Cc1cc(OCCc2cc(N)n[nH]2)ccc1Cl,test_scaffolds
Cc1ccc(Cl)c(OCCc2cc(N)n[nH]2)c1,test_scaffolds
Nc1cccc2c1N(C(=O)c1ccccc1)CCC2,test_scaffolds
O=C1CCCC1Cc1cccc(Br)c1,test_scaffolds
O=C1CCCC1Cc1ccc(Br)cc1,test_scaffolds
Cc1ccccc1OCCNc1ncccc1C#N,test_scaffolds
Cn1nc(COc2cccc3ccccc23)cc1N,test_scaffolds
CCc1ccc(CNC(=O)NCC2CC2C)s1,test_scaffolds
Nc1cc(CCOc2ccc3ccccc3c2)no1,test_scaffolds
COc1ccc2[nH]c(C)c(C(=O)c3ccco3)c2c1,test_scaffolds
Cc1ccc(C(=O)c2ccc3c(c2)OCO3)cc1N,test_scaffolds
Cc1c(N)cccc1C(=O)c1ccc2c(c1)OCO2,test_scaffolds
O=S1(=O)CCCN1c1ccc2c(c1)OCCO2,test_scaffolds
Cc1cc(-c2ccccc2F)c(C#N)c(N(C)C)n1,test_scaffolds
Cc1cc(-c2ccc(F)cc2)c(C#N)c(N(C)C)n1,test_scaffolds
COCc1nc(CC(=O)N2CCNCC2)cs1,test_scaffolds
Nc1cc(CCOc2ccc(F)cc2Cl)[nH]n1,test_scaffolds
N#Cc1cccnc1NCCOc1ccccc1F,test_scaffolds
N#Cc1cccnc1NCCOc1cccc(F)c1,test_scaffolds
COc1ccccc1CCCOc1cccc(N)c1,test_scaffolds
COc1cccc(CCCOc2cccc(N)c2)c1,test_scaffolds
COc1ccc(CCCOc2cccc(N)c2)cc1,test_scaffolds
O=C(CCc1nccs1)c1ccc2c(c1)CCC2,test_scaffolds
CS(=O)(=O)N1CCN(C2(C#N)CCCC2)CC1,test_scaffolds
CC(O)c1ccc(OCCOc2ccccc2)cc1,test_scaffolds
CC(O)c1cccc(OCCOc2ccccc2)c1,test_scaffolds
CC(O)c1ccccc1OCCOc1ccccc1,test_scaffolds
Cc1ccccc1OCCOc1ccccc1CO,test_scaffolds
Cc1ccccc1OCCOc1cccc(CO)c1,test_scaffolds
Cc1ccccc1OCCOc1ccc(CO)cc1,test_scaffolds
Cc1cccc(OCCOc2ccccc2CO)c1,test_scaffolds
Cc1cccc(OCCOc2cccc(CO)c2)c1,test_scaffolds
Cc1cccc(OCCOc2ccc(CO)cc2)c1,test_scaffolds
Cc1ccc(OCCOc2ccccc2CO)cc1,test_scaffolds
Cc1ccc(OCCOc2cccc(CO)c2)cc1,test_scaffolds
Cc1ccc(OCCOc2ccc(CO)cc2)cc1,test_scaffolds
Nc1nccnc1C(=O)NCC(O)COc1ccccc1,test_scaffolds
CC(=O)c1ccc(C(=O)NCC(O)COc2ccccc2)s1,test_scaffolds
CC(CCNC(=O)c1cccc(S(C)(=O)=O)c1)c1ccccc1,test_scaffolds
N#CC(Cc1ccc2c(c1)OCO2)N1CCCCC1,test_scaffolds
Cc1ccccc1OCC(=O)N1CCC(C#N)CC1,test_scaffolds
Cc1cccc(OCC(=O)N2CCC(C#N)CC2)c1,test_scaffolds
Nc1cc(CCOc2cccc3c2CCCC3)no1,test_scaffolds
O=C(CC1NCCc2ccccc21)NC1CCCC1,test_scaffolds
Cc1[nH]c2ccc(F)cc2c1C(=O)C1CCCCC1,test_scaffolds
Cc1nc(-c2ccc3c(c2)CCC3)sc1CCO,test_scaffolds
CCS(=O)(=O)N1CCN(CCCc2ccccc2OC)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(CCCc2cccc(OC)c2)CC1,test_scaffolds
CN(CCO)C(=O)COc1ccc2ncccc2c1,test_scaffolds
O=C(CCOc1ccc2ncccc2c1)NCCO,test_scaffolds
CN(CCO)C(=O)COc1cccc2cccnc12,test_scaffolds
O=C(CCOc1cccc2cccnc12)NCCO,test_scaffolds
CN(CCc1cccs1)C(=O)c1ccccc1N,test_scaffolds
CN(CCc1cccs1)C(=O)c1cccc(N)c1,test_scaffolds
CN(CCc1cccs1)C(=O)c1ccc(N)cc1,test_scaffolds
Cc1ccccc1OCc1nc2c(s1)CCCN2,test_scaffolds
Cc1cccc(OCc2nc3c(s2)CCCN3)c1,test_scaffolds
Cc1ccc(OCc2nc3c(s2)CCCN3)cc1,test_scaffolds
c1ccc2c(c1)CCCN2CCCN1CCOCC1,test_scaffolds
O=C(CSc1nnc(C2CC2)n1C1CC1)N1CCOCC1,test_scaffolds
OCc1ccccc1OCCOc1ccccc1F,test_scaffolds
OCc1cccc(OCCOc2ccccc2F)c1,test_scaffolds
OCc1ccc(OCCOc2ccccc2F)cc1,test_scaffolds
OCc1ccccc1OCCOc1cccc(F)c1,test_scaffolds
OCc1cccc(OCCOc2cccc(F)c2)c1,test_scaffolds
OCc1ccc(OCCOc2cccc(F)c2)cc1,test_scaffolds
OCc1ccccc1OCCOc1ccc(F)cc1,test_scaffolds
OCc1cccc(OCCOc2ccc(F)cc2)c1,test_scaffolds
OCc1ccc(OCCOc2ccc(F)cc2)cc1,test_scaffolds
N#CC1CCN(C(=O)COc2ccccc2F)CC1,test_scaffolds
N#CC1CCN(C(=O)COc2cccc(F)c2)CC1,test_scaffolds
N#CC1CCN(C(=O)COc2ccc(F)cc2)CC1,test_scaffolds
O=C(CCCO)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CC1CCN(C(=O)C(C)Oc2cccc(N)c2)CC1,test_scaffolds
CC1CCN(C(=O)C(C)Oc2ccccc2N)CC1,test_scaffolds
Cc1ccccc1C(C#N)N1CCc2ccccc2C1,test_scaffolds
Cc1cccc(C(=O)Nc2ccc3occc(=O)c3c2)c1,test_scaffolds
COC(=O)c1cc(=O)c2cc(NC(=O)c3cccc(C)c3)ccc2o1,test_scaffolds
O=C(Cc1ccccc1)NCc1cc(Cl)cc2c1OCOC2,test_scaffolds
O=C(Cc1ccccc1)NCc1cc(F)cc2c1OCOC2,test_scaffolds
OC(CCc1nc2c(s1)CCCC2)c1ccco1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)NCc1cc(F)cc2c1OCOC2,test_scaffolds
Fc1ccccc1OCc1nc2c(s1)CCCN2,test_scaffolds
Fc1cccc(OCc2nc3c(s2)CCCN3)c1,test_scaffolds
Fc1ccc(OCc2nc3c(s2)CCCN3)cc1,test_scaffolds
COc1cc(CC2CCCC2=O)cc(OC)c1OC,test_scaffolds
COc1ccc(CC(=O)NCc2cc(Cl)cc3c2OCOC3)cc1,test_scaffolds
COc1ccc(CC(=O)NCc2cc(F)cc3c2OCOC3)cc1,test_scaffolds
O=C(Nc1ccc2occc(=O)c2c1)c1cccc(Cl)c1,test_scaffolds
COc1cc(CCC(=O)Oc2ccc3c(=O)c(Cl)coc3c2)on1,test_scaffolds
COc1cc(CCC(=O)NCc2cc(F)cc3c2OCOC3)on1,test_scaffolds
COCC(=O)Oc1ccc2c(Cc3ccccc3F)noc2c1,test_scaffolds
COCC(=O)Oc1ccc2c(Cc3ccccc3OC)noc2c1,test_scaffolds
COCC(=O)Oc1ccc2c(Cc3ccccc3)noc2c1,test_scaffolds
COCC(=O)Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1,test_scaffolds
COCC(=O)Oc1ccc2c(C)c(-c3ccccc3)c(=O)oc2c1,test_scaffolds
COCC(=O)Oc1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1,test_scaffolds
COCC(=O)Oc1ccc2oc(=O)c(-c3ccccc3)c(C)c2c1,test_scaffolds
Cn1c(SCC(=O)Nc2nccs2)nnc1C1CCC1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NCC2CCOC2)o1,test_scaffolds
CC(C)Oc1ccccc1CN1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
O=C(NCC1CCOC1)c1cccnc1-n1cncn1,test_scaffolds
CC(C)n1cnnc1SCC(=O)NCC1CCOC1,test_scaffolds
O=C1CC(C(=O)NCC2CCOC2)c2ccc(F)cc2N1,test_scaffolds
CC1Oc2ccccc2OC1C(=O)NCC1CCOC1,test_scaffolds
O=C(NCC1CCOC1)c1ccc(=O)n(Cc2ccccc2)n1,test_scaffolds
O=C(CS(=O)(=O)c1ccc(Cl)cc1)NCC1CCOC1,test_scaffolds
Cc1cc(C(=O)CCC(=O)NCC2CCOC2)c(C)s1,test_scaffolds
CC(=O)N1CCc2cc(C(=O)NCC3CCOC3)ccc21,test_scaffolds
O=C(Cc1cccs1)Nc1cccc(N2CCCC2)c1,test_scaffolds
Cc1c(C(=O)NCC2CCOC2)sc2ccccc12,test_scaffolds
CC1Cc2cc(C(=O)NCC3CCOC3)ccc2N1S(C)(=O)=O,test_scaffolds
CS(=O)(=O)N1CCc2cc(C(=O)NCC3CCOC3)ccc21,test_scaffolds
O=C(NCC1CCOC1)c1cc2ccccc2s1,test_scaffolds
O=C(NCC1CCOC1)c1cc(Cl)c2c(c1)OCO2,test_scaffolds
O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)NCC1CCOC1,test_scaffolds
O=C(NCC1CCOC1)c1sc2ccccc2c1Cl,test_scaffolds
O=C(NCC1CCOC1)C1COc2ccccc2O1,test_scaffolds
CC(NC(=O)NC(C)C1CCCO1)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
COC(=O)c1cc(CNC(=O)NC(C)C2CCCO2)oc1C,test_scaffolds
O=C(NCC1CCOC1)c1ccc2ncsc2c1,test_scaffolds
O=C(NCC1CCOC1)c1cc2c(F)cccc2s1,test_scaffolds
O=C(CCCn1c(=O)oc2ccccc21)NCC1CCOC1,test_scaffolds
Cc1cc(OCCc2cc(N)n[nH]2)cc(C)c1Cl,test_scaffolds
N#CC(c1ccccc1F)N1CCc2ccccc2C1,test_scaffolds
N#CC(c1ccc(F)cc1)N1CCc2ccccc2C1,test_scaffolds
Cc1ccccc1C(=O)N1CCCc2cccc(N)c21,test_scaffolds
Cc1cccc(C(=O)N2CCCc3cccc(N)c32)c1,test_scaffolds
Cc1ccc(C(=O)N2CCCc3cccc(N)c32)cc1,test_scaffolds
O=C1Nc2ccccc2C1Cc1ccc2c(c1)OCO2,test_scaffolds
COc1ccc(Cn2ccc3ccccc32)cc1OC,test_scaffolds
Nc1ccc2c(c1)N(C(=O)CCc1cccnc1)CC2,test_scaffolds
Nc1ccc2c(c1)CCN2C(=O)CCc1cccnc1,test_scaffolds
COc1ccccc1-c1cc(C)nc(N(C)C)c1C#N,test_scaffolds
COc1cccc(-c2cc(C)nc(N(C)C)c2C#N)c1,test_scaffolds
COc1ccc(-c2cc(C)nc(N(C)C)c2C#N)cc1,test_scaffolds
CCc1ccccc1OCCNc1ncccc1C#N,test_scaffolds
CCc1cccc(OCCNc2ncccc2C#N)c1,test_scaffolds
CCc1ccc(OCCNc2ncccc2C#N)cc1,test_scaffolds
Cc1cccc(C)c1OCCNc1ncccc1C#N,test_scaffolds
Cc1ccc(C)c(OCCNc2ncccc2C#N)c1,test_scaffolds
Cc1cccc(OCCNc2ncccc2C#N)c1C,test_scaffolds
Cc1cc(C)cc(OCCNc2ncccc2C#N)c1,test_scaffolds
Cc1ccc(OCCNc2ncccc2C#N)cc1C,test_scaffolds
O=c1[nH]c2ccccc2n1-c1ccc2c(c1)OCCO2,test_scaffolds
O=c1[nH]c2cc(-c3ccc4c(c3)OCCO4)ccc2o1,test_scaffolds
Cc1cc(-c2ccc3c(c2)OCO3)c2c(N)noc2n1,test_scaffolds
COc1ccc(OCCNc2ncccc2C#N)cc1,test_scaffolds
Nc1cccc2c1N(C(=O)c1ccccc1F)CCC2,test_scaffolds
Nc1cccc2c1N(C(=O)c1cccc(F)c1)CCC2,test_scaffolds
Nc1cccc2c1N(C(=O)c1ccc(F)cc1)CCC2,test_scaffolds
Cn1c(NC2CC2)nc2sc3c(c2c1=O)CCCC3,test_scaffolds
CCn1c(NC2CC2)nc2sc3c(c2c1=O)CCCC3,test_scaffolds
CC(C)n1c(NC2CC2)nc2sc3c(c2c1=O)CCCC3,test_scaffolds
C=CCn1c(NC2CC2)nc2sc3c(c2c1=O)CCCC3,test_scaffolds
CCCn1c(NC2CC2)nc2sc3c(c2c1=O)CCCC3,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
Cc1ccccc1C(=O)N1CCN(C(=O)C2CCCC2)CC1,test_scaffolds
Cc1cccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCN(C(=O)C2CCCC2)CC1,test_scaffolds
COc1ccccc1OCC(=O)N1CCN(C(=O)C2CCCC2)CC1,test_scaffolds
O=C(CCc1ccccc1)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
CN1CCC(C(=O)NCCNC(=O)c2ccccc2Cl)CC1=O,test_scaffolds
O=C(NCc1ccnc(OC2CCCC2)c1)C1CC2CCC1C2,test_scaffolds
Cc1ccccc1OCC(=O)N1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
Cc1ccccc1OCC(=O)N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
Cc1ccccc1OCCNc1ncccc1C(N)=O,test_scaffolds
CC1CN(S(=O)(=O)CCNC(=O)C2CC2C)CC(C)O1,test_scaffolds
O=C(CCc1nc2c(s1)CCCC2)c1ccccc1,test_scaffolds
Cc1csc(CCC(=O)c2ccc3c(c2)CCC3)n1,test_scaffolds
Nc1cc(CCOc2c(Cl)cccc2Cl)[nH]n1,test_scaffolds
Nc1cc(CCOc2cc(Cl)ccc2Cl)[nH]n1,test_scaffolds
Nc1cc(CCOc2ccc(Cl)cc2Cl)[nH]n1,test_scaffolds
Nc1cc(CCOc2cccc(Cl)c2Cl)[nH]n1,test_scaffolds
Nc1cc(CCOc2cc(Cl)cc(Cl)c2)[nH]n1,test_scaffolds
Nc1cc(CCOc2ccc(Cl)c(Cl)c2)[nH]n1,test_scaffolds
CC(C#N)(Cc1ccc2c(c1)OCO2)N1CCCCC1,test_scaffolds
CCc1ccccc1OCC(=O)N1CCC(C#N)CC1,test_scaffolds
CCc1cccc(OCC(=O)N2CCC(C#N)CC2)c1,test_scaffolds
CCc1ccc(OCC(=O)N2CCC(C#N)CC2)cc1,test_scaffolds
Cc1cccc(C)c1OCC(=O)N1CCC(C#N)CC1,test_scaffolds
Cc1ccc(C)c(OCC(=O)N2CCC(C#N)CC2)c1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(C#N)CC2)c(C)c1,test_scaffolds
Cc1cccc(OCC(=O)N2CCC(C#N)CC2)c1C,test_scaffolds
Cc1cc(C)cc(OCC(=O)N2CCC(C#N)CC2)c1,test_scaffolds
CCOC(=O)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
CN1CCN(C(=O)CC2NCCc3ccccc32)CC1,test_scaffolds
OC(CCc1nc2c(s1)CCCC2)c1ccccc1,test_scaffolds
N#Cc1cccnc1NCCOc1ccccc1Cl,test_scaffolds
N#Cc1cccnc1NCCOc1cccc(Cl)c1,test_scaffolds
COc1ccccc1OCCOc1ccccc1CO,test_scaffolds
COc1ccccc1OCCOc1cccc(CO)c1,test_scaffolds
COc1ccccc1OCCOc1ccc(CO)cc1,test_scaffolds
COc1cccc(OCCOc2ccccc2CO)c1,test_scaffolds
COc1cccc(OCCOc2cccc(CO)c2)c1,test_scaffolds
COc1cccc(OCCOc2ccc(CO)cc2)c1,test_scaffolds
COc1ccc(OCCOc2ccccc2CO)cc1,test_scaffolds
COc1ccc(OCCOc2cccc(CO)c2)cc1,test_scaffolds
COc1ccc(OCCOc2ccc(CO)cc2)cc1,test_scaffolds
COc1cccc(OCC(=O)N2CCC(C#N)CC2)c1,test_scaffolds
COc1ccc(OCC(=O)N2CCC(C#N)CC2)cc1,test_scaffolds
CC(C)(CO)NC(=O)COc1ccc2ncccc2c1,test_scaffolds
CN(CCO)C(=O)CCOc1ccc2ncccc2c1,test_scaffolds
CC(C)(CO)NC(=O)COc1cccc2cccnc12,test_scaffolds
CN(CCO)C(=O)CCOc1cccc2cccnc12,test_scaffolds
OC(CCc1nc2c(s1)CCCC2)c1cccnc1,test_scaffolds
N#Cc1cccnc1NCCOc1ccc(F)cc1F,test_scaffolds
N#Cc1cccnc1NCCOc1ccc(F)c(F)c1,test_scaffolds
Nc1cc(C(=O)c2ccc3c(c2)OCO3)ccc1Cl,test_scaffolds
Nc1ccc(C(=O)c2ccc3c(c2)OCO3)cc1Cl,test_scaffolds
CC(O)c1ccc(OCCOc2ccccc2F)cc1,test_scaffolds
CC(O)c1cccc(OCCOc2ccccc2F)c1,test_scaffolds
CC(O)c1ccccc1OCCOc1ccccc1F,test_scaffolds
CC(O)c1ccc(OCCOc2cccc(F)c2)cc1,test_scaffolds
CC(O)c1cccc(OCCOc2cccc(F)c2)c1,test_scaffolds
CC(O)c1ccccc1OCCOc1cccc(F)c1,test_scaffolds
CC(O)c1ccc(OCCOc2ccc(F)cc2)cc1,test_scaffolds
CC(O)c1cccc(OCCOc2ccc(F)cc2)c1,test_scaffolds
CC(O)c1ccccc1OCCOc1ccc(F)cc1,test_scaffolds
c1cc2c(cc1OCc1nc3c(s1)CCN3)OCO2,test_scaffolds
COc1ccccc1OCc1nc2c(s1)CCCN2,test_scaffolds
COc1cccc(OCc2nc3c(s2)CCCN3)c1,test_scaffolds
COc1ccc(OCc2nc3c(s2)CCCN3)cc1,test_scaffolds
O=C(CCCCO)N1CCN(Cc2ccccc2)CC1,test_scaffolds
COC(=O)N1CCN(C(=O)Cc2csc(C)n2)CC1,test_scaffolds
CCOC(=O)N1CCN(C(=O)Cc2csc(C)n2)CC1,test_scaffolds
O=C(NCc1cccc(COCc2ccco2)c1)C1CCCO1,test_scaffolds
CCOc1ccc(CNC(=O)c2cc(Cl)c[nH]2)cc1OC,test_scaffolds
CCN1CC(C(=O)NCc2cccnc2OC2CCCC2)CC1=O,test_scaffolds
Cc1cccc(C(CNC(=O)CCn2cncn2)N2CCOCC2)c1,test_scaffolds
O=C(NCC(=O)N1CCc2ccccc21)Nc1cccc(Cl)c1,test_scaffolds
Nc1cc(COc2ccc3c(c2)OCO3)nn1CCO,test_scaffolds
CC(=O)c1cc2ccc(OC(=O)C3CCCO3)cc2oc1=O,test_scaffolds
O=C(Nc1ccc2occc(=O)c2c1)c1cccc(F)c1,test_scaffolds
COC(=O)c1cc(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2o1,test_scaffolds
COC(=O)c1ccc(-c2ccc(OC)c(OC)c2)s1,test_scaffolds
COc1cc(CC2CCCCC2=O)cc(OC)c1OC,test_scaffolds
COc1ccccc1C(C#N)N1CCc2ccccc2C1,test_scaffolds
COc1cccc(C(C#N)N2CCc3ccccc3C2)c1,test_scaffolds
COc1ccc(C(C#N)N2CCc3ccccc3C2)cc1,test_scaffolds
N#CC1CCN(C(=O)COc2ccccc2Cl)CC1,test_scaffolds
N#CC1CCN(C(=O)COc2cccc(Cl)c2)CC1,test_scaffolds
OCc1cc(-c2ccc3c(c2)OCO3)nc2ccccc12,test_scaffolds
Cc1cc(-c2ccccc2)c(C#N)c(N2CCOCC2)n1,test_scaffolds
Nc1ccccc1NCCOc1cccc2cccnc12,test_scaffolds
CS(=O)(=O)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
OCc1ccccc1OCCOc1ccc(F)cc1F,test_scaffolds
OCc1cccc(OCCOc2ccc(F)cc2F)c1,test_scaffolds
OCc1ccc(OCCOc2ccc(F)cc2F)cc1,test_scaffolds
OCc1ccccc1OCCOc1ccc(F)c(F)c1,test_scaffolds
OCc1cccc(OCCOc2ccc(F)c(F)c2)c1,test_scaffolds
OCc1ccc(OCCOc2ccc(F)c(F)c2)cc1,test_scaffolds
N#CC1CCN(C(=O)COc2ccc(F)cc2F)CC1,test_scaffolds
N#CC1CCN(C(=O)COc2ccc(F)c(F)c2)CC1,test_scaffolds
Cc1cc(-c2ccc(N(C)C)cc2)c(C#N)c(N(C)C)n1,test_scaffolds
Clc1ccccc1OCc1nc2c(s1)CCCN2,test_scaffolds
Clc1cccc(OCc2nc3c(s2)CCCN3)c1,test_scaffolds
Clc1ccc(OCc2nc3c(s2)CCCN3)cc1,test_scaffolds
CN1C(=O)C(Cc2ccc3c(c2)OCO3)c2ccccc21,test_scaffolds
CCOc1ccccc1-c1cc(C)nc(N(C)C)c1C#N,test_scaffolds
CCOc1cccc(-c2cc(C)nc(N(C)C)c2C#N)c1,test_scaffolds
CCOc1ccc(-c2cc(C)nc(N(C)C)c2C#N)cc1,test_scaffolds
CC(C)c1ccccc1OCCNc1ncccc1C#N,test_scaffolds
Cc1ccc(C)c(OCCNc2ncccc2C#N)c1C,test_scaffolds
Cc1cc(C)c(OCCNc2ncccc2C#N)cc1C,test_scaffolds
Cc1cc(C)c(OCCNc2ncccc2C#N)c(C)c1,test_scaffolds
Nc1cc(CCOc2ccccc2Br)[nH]n1,test_scaffolds
Nc1cc(CCOc2cccc(Br)c2)[nH]n1,test_scaffolds
Nc1cc(CCOc2ccc(Br)cc2)[nH]n1,test_scaffolds
Fc1ccc(OCc2nc3c(s2)CCCN3)c(F)c1,test_scaffolds
Fc1ccc(OCc2nc3c(s2)CCCN3)cc1F,test_scaffolds
COc1cccc(C(=O)N2CCCc3cccc(N)c32)c1,test_scaffolds
COc1ccc(C(=O)N2CCCc3cccc(N)c32)cc1,test_scaffolds
CN(C)c1cccc(OCCNc2ncccc2C#N)c1,test_scaffolds
CCOc1ccccc1OCCNc1ncccc1C#N,test_scaffolds
CCOc1cccc(OCCNc2ncccc2C#N)c1,test_scaffolds
COc1cc(C)ccc1OCCNc1ncccc1C#N,test_scaffolds
Nc1cc(COc2cccc3ccccc23)nn1CCO,test_scaffolds
COc1ccccc1C(O)CNC(=O)NCCc1csc(C)n1,test_scaffolds
COCCOc1ccc(CNC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
Cc1oc(-c2ccccc2)nc1CC(=O)NCc1ccco1,test_scaffolds
COc1ccccc1C(O)CNC(=O)C1(c2cccc(Cl)c2)CC1,test_scaffolds
COc1ccccc1C(O)CNC(=O)C1(c2ccc(F)cc2)CC1,test_scaffolds
COc1ccc(C(O)CNC(=O)NCCc2csc(C)n2)cc1,test_scaffolds
O=C1OCCN1c1ccc(S(=O)(=O)NC2CCCCCC2)cc1,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1cc(C)n(-c2ccccc2)n1,test_scaffolds
Cc1cc(C(=O)NCc2ccncc2)nn1-c1ccccc1,test_scaffolds
O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2cccnc2)on1,test_scaffolds
CN(CCc1ccncc1)C(=O)COc1ccccc1N,test_scaffolds
CCc1ccccc1OCCNc1ncccc1C(N)=O,test_scaffolds
CCc1cccc(OCCNc2ncccc2C(N)=O)c1,test_scaffolds
CCc1ccc(OCCNc2ncccc2C(N)=O)cc1,test_scaffolds
Cc1cccc(C)c1OCCNc1ncccc1C(N)=O,test_scaffolds
Cc1ccc(C)c(OCCNc2ncccc2C(N)=O)c1,test_scaffolds
Cc1cccc(OCCNc2ncccc2C(N)=O)c1C,test_scaffolds
Cc1cc(C)cc(OCCNc2ncccc2C(N)=O)c1,test_scaffolds
Cc1ccc(OCCNc2ncccc2C(N)=O)cc1C,test_scaffolds
Cc1nc(CCC(=O)c2ccc3c(c2)CCC3)sc1C,test_scaffolds
COc1ccccc1OCCOc1ccc(C(C)=O)cc1,test_scaffolds
COc1ccccc1OCCOc1cccc(C(C)=O)c1,test_scaffolds
CC(C)c1ccccc1OCC(=O)N1CCC(C#N)CC1,test_scaffolds
CC(C)c1cccc(OCC(=O)N2CCC(C#N)CC2)c1,test_scaffolds
CC(C)c1ccc(OCC(=O)N2CCC(C#N)CC2)cc1,test_scaffolds
Cc1ccc(C)c(OCC(=O)N2CCC(C#N)CC2)c1C,test_scaffolds
Cc1cc(C)c(OCC(=O)N2CCC(C#N)CC2)cc1C,test_scaffolds
Cc1cc(C)c(OCC(=O)N2CCC(C#N)CC2)c(C)c1,test_scaffolds
Nc1ccc2c(c1)CN(C(=O)CCc1cccs1)CC2,test_scaffolds
COc1ccc(CCCOc2cccc(N)c2)cc1OC,test_scaffolds
COc1ccc(CCCOc2ccccc2N)cc1OC,test_scaffolds
COc1ccc(OC)c(CCCOc2cccc(N)c2)c1,test_scaffolds
COc1ccc(CCCOc2cccc(N)c2)c(OC)c1,test_scaffolds
CN(C)c1cccc(OCCOc2ccccc2CO)c1,test_scaffolds
CN(C)c1cccc(OCCOc2cccc(CO)c2)c1,test_scaffolds
CN(C)c1cccc(OCCOc2ccc(CO)cc2)c1,test_scaffolds
CCOC(=O)N1CCN(C(C#N)c2cccc(C)c2)CC1,test_scaffolds
CN(C)c1cccc(OCC(=O)N2CCC(C#N)CC2)c1,test_scaffolds
CCN1CCN(C(=O)CC2NCCc3ccccc32)CC1,test_scaffolds
Cc1ccccc1C(O)CCc1nc2c(s1)CCCC2,test_scaffolds
Cc1cc(Cl)ccc1OCCNc1ncccc1C#N,test_scaffolds
Cc1cc(OCCNc2ncccc2C#N)ccc1Cl,test_scaffolds
Cc1ccc(Cl)c(OCCNc2ncccc2C#N)c1,test_scaffolds
COc1ccc(CCCOc2ccc(O)cc2)cc1OC,test_scaffolds
COc1ccc(CCCOc2cccc(O)c2)cc1OC,test_scaffolds
COc1ccccc1OCCOc1ccc(C(C)O)cc1,test_scaffolds
COc1ccccc1OCCOc1cccc(C(C)O)c1,test_scaffolds
COc1ccccc1OCCOc1ccccc1C(C)O,test_scaffolds
COc1cccc(OCCOc2ccc(C(C)O)cc2)c1,test_scaffolds
COc1cccc(OCCOc2cccc(C(C)O)c2)c1,test_scaffolds
COc1cccc(OCCOc2ccccc2C(C)O)c1,test_scaffolds
COc1ccc(OCCOc2ccc(C(C)O)cc2)cc1,test_scaffolds
COc1ccc(OCCOc2cccc(C(C)O)c2)cc1,test_scaffolds
COc1ccc(OCCOc2ccccc2C(C)O)cc1,test_scaffolds
COc1cc(C)ccc1OCCOc1ccccc1CO,test_scaffolds
COc1cc(C)ccc1OCCOc1cccc(CO)c1,test_scaffolds
COc1cc(C)ccc1OCCOc1ccc(CO)cc1,test_scaffolds
CCOc1ccccc1OCC(=O)N1CCC(C#N)CC1,test_scaffolds
CCOc1cccc(OCC(=O)N2CCC(C#N)CC2)c1,test_scaffolds
CCOc1ccc(OCC(=O)N2CCC(C#N)CC2)cc1,test_scaffolds
COc1cc(C)ccc1OCC(=O)N1CCC(C#N)CC1,test_scaffolds
CC(C)(CO)NC(=O)CCOc1ccc2ncccc2c1,test_scaffolds
CC(C)(CO)NC(=O)CCOc1cccc2cccnc12,test_scaffolds
Cc1nc(COc2ccc3c(c2)CCC3)sc1CCO,test_scaffolds
OCCCc1csc(COc2ccc3c(c2)CCC3)n1,test_scaffolds
CN(C)c1cccc(OCc2nc3c(s2)CCCN3)c1,test_scaffolds
CCNC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
Cc1ccc(C(O)CNC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
O=C(NCCS(=O)(=O)N1CCc2ccccc21)c1ccccn1,test_scaffolds
Fc1ccc2ncnc(NCCc3ccccc3)c2c1,test_scaffolds
Fc1ccc(CCNc2ncnc3ccc(F)cc23)cc1,test_scaffolds
COc1ccc(CCNc2ncnc3ccc(F)cc23)cc1,test_scaffolds
O=C(COc1ccc2ncccc2c1)N(CCO)CCO,test_scaffolds
O=C(COc1cccc2cccnc12)N(CCO)CCO,test_scaffolds
COc1ccc(CO)cc1OCCCc1ccccc1F,test_scaffolds
COc1cc(CO)ccc1OCCCc1ccccc1F,test_scaffolds
COc1ccc(CO)cc1OCCCc1ccc(F)cc1,test_scaffolds
COc1cc(CO)ccc1OCCCc1ccc(F)cc1,test_scaffolds
c1cc2c(cc1OCCc1nc3c(s1)CCN3)OCO2,test_scaffolds
CCOc1ccccc1OCc1nc2c(s1)CCCN2,test_scaffolds
CCOc1cccc(OCc2nc3c(s2)CCCN3)c1,test_scaffolds
CCOc1ccc(OCc2nc3c(s2)CCCN3)cc1,test_scaffolds
COc1cc(C)ccc1OCc1nc2c(s1)CCCN2,test_scaffolds
CN(CCc1ccncc1)c1ncnc2c1cnn2C,test_scaffolds
OC(CCc1nc2c(s1)CCCC2)c1ccccc1F,test_scaffolds
OC(CCc1nc2c(s1)CCCC2)c1ccc(F)cc1,test_scaffolds
Cc1ccc(-n2ncc(C(=O)C(C#N)c3ccccn3)c2C(C)C)cc1,test_scaffolds
Cc1nc(-c2ccc(CC(=O)C(C#N)c3ccccn3)cc2)cs1,test_scaffolds
N#Cc1cccnc1NCCOc1ccc(F)cc1Cl,test_scaffolds
CCc1c(C(=O)C(C#N)c2ccccn2)cnn1-c1ccc(F)cc1,test_scaffolds
CC(C)c1c(C(=O)C(C#N)c2ccccn2)cnn1-c1ccc(F)cc1,test_scaffolds
NC(=O)c1cccnc1NCCOc1ccccc1Cl,test_scaffolds
NC(=O)c1cccnc1NCCOc1cccc(Cl)c1,test_scaffolds
CCc1c(C(=O)C(C#N)c2ccccn2)cnn1-c1ccc(C)cc1,test_scaffolds
Cn1ccnc1SCc1ccc(C(=O)C(C#N)c2ccccn2)o1,test_scaffolds
Cc1c(C(=O)C(C#N)c2ccccn2)cnn1-c1ccc(F)cc1,test_scaffolds
COc1ccc(Cn2cc(C#N)c3ccccc32)cc1OC,test_scaffolds
Cc1c(C(=O)C(C#N)c2ccccn2)cnn1-c1ccccc1F,test_scaffolds
CCOc1ccccc1C(C#N)N1CCc2ccccc2C1,test_scaffolds
N#CC(C(=O)CCc1ncc(-c2ccc(F)cc2)o1)c1ccccn1,test_scaffolds
N#CC(C(=O)CCc1ncc(-c2ccccc2)o1)c1ccccn1,test_scaffolds
CC(C)=CC1C(C(=O)C(C#N)c2ccccn2)C1(C)C,test_scaffolds
Cc1cc(Cl)ccc1OCC(=O)N1CCC(C#N)CC1,test_scaffolds
Cc1cc(OCC(=O)N2CCC(C#N)CC2)ccc1Cl,test_scaffolds
Cc1ccc(Cl)c(OCC(=O)N2CCC(C#N)CC2)c1,test_scaffolds
NC(=O)c1cccnc1NCCOc1ccc(F)cc1F,test_scaffolds
NC(=O)c1cccnc1NCCOc1ccc(F)c(F)c1,test_scaffolds
Cc1nc(COc2ccc3c(c2)OCO3)sc1CCO,test_scaffolds
OCCCc1csc(COc2ccc3c(c2)OCO3)n1,test_scaffolds
Cc1cc(-c2ccccc2C)c(C#N)c(N2CCOCC2)n1,test_scaffolds
Cc1cccc(-c2cc(C)nc(N3CCOCC3)c2C#N)c1,test_scaffolds
Cc1ccc(-c2cc(C)nc(N3CCOCC3)c2C#N)cc1,test_scaffolds
Cc1cccc(C(C#N)N2CCN(S(C)(=O)=O)CC2)c1,test_scaffolds
CC(O)c1ccc(OCCOc2ccc(F)cc2F)cc1,test_scaffolds
CC(O)c1cccc(OCCOc2ccc(F)cc2F)c1,test_scaffolds
CC(O)c1ccccc1OCCOc1ccc(F)cc1F,test_scaffolds
CC(O)c1ccc(OCCOc2ccc(F)c(F)c2)cc1,test_scaffolds
CC(O)c1cccc(OCCOc2ccc(F)c(F)c2)c1,test_scaffolds
CC(O)c1ccccc1OCCOc1ccc(F)c(F)c1,test_scaffolds
COc1ccccc1OCCC(=O)c1c[nH]c2ccccc12,test_scaffolds
O=c1oc2ccccc2n1CCOc1ccc2c(c1)CCC2,test_scaffolds
N#CC1CCN(C(=O)COc2ccc(F)cc2Cl)CC1,test_scaffolds
N#CC(C(=O)c1ccc(N2CCNC2=O)cc1)c1ccccn1,test_scaffolds
Cc1ccc(-c2cnc(CCC(=O)C(C#N)c3ccccn3)o2)cc1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)C(C#N)c2ccccn2)cc1C,test_scaffolds
N#CC(C(=O)c1cccc(N2CCCC2=O)c1)c1ccccn1,test_scaffolds
CSc1nc(C)c(CCC(=O)C(C#N)c2ccccn2)c(C)n1,test_scaffolds
Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)C(C#N)c1ccccn1,test_scaffolds
N#CC(C(=O)c1ccc(-n2cccn2)cc1)c1ccccn1,test_scaffolds
Cc1ccccc1CC(=O)C(C#N)c1ccccn1,test_scaffolds
CC(C)n1ncc2c(C(=O)C(C#N)c3ccccn3)cc(C3CC3)nc21,test_scaffolds
CCCC(C(=O)C(C#N)c1ccccn1)c1ccccc1,test_scaffolds
CN(CC(=O)C(C#N)c1nc2ccccc2[nH]1)C(=O)c1cccs1,test_scaffolds
Cc1ccc(OCCC(=O)C(C#N)c2nc3ccccc3[nH]2)c(C)c1,test_scaffolds
Cc1cc(C)cc(OCCC(=O)C(C#N)c2nc3ccccc3[nH]2)c1,test_scaffolds
N#CC(C(=O)CCNC(=O)Cc1ccccc1)c1nc2ccccc2[nH]1,test_scaffolds
Cc1cc(C)nc(SCC(=O)C(C#N)c2nc3ccccc3[nH]2)n1,test_scaffolds
N#CC(C(=O)c1cccc(-n2cccc2)c1)c1nc2ccccc2[nH]1,test_scaffolds
N#CC(C(=O)CCCNC(=O)c1ccco1)c1nc2ccccc2[nH]1,test_scaffolds
Cc1[nH]c2ccc(F)cc2c1C(=O)CCOc1ccccc1,test_scaffolds
Cc1cc(-c2ccccc2F)c(C#N)c(N2CCOCC2)n1,test_scaffolds
Cc1cc(-c2ccc(F)cc2)c(C#N)c(N2CCOCC2)n1,test_scaffolds
COc1ccc2c(ccn2Cc2ccc(OC)c(OC)c2)c1,test_scaffolds
COc1cc(Cn2ccc3ccccc32)cc(OC)c1OC,test_scaffolds
COc1ccc(-c2cc(C)nc(N(C)C)c2C#N)cc1OC,test_scaffolds
COc1ccc(OC)c(-c2cc(C)nc(N(C)C)c2C#N)c1,test_scaffolds
COc1ccc(-c2cc(C)nc(N(C)C)c2C#N)c(OC)c1,test_scaffolds
Cc1c(-c2ccccc2)c(=O)oc2ccc(OCC(N)=O)cc12,test_scaffolds
COc1ccc(-c2c(C)c3cc(OCC(N)=O)ccc3oc2=O)cc1,test_scaffolds
O=C(N1CCc2ccccc2C1)C1(c2ccccc2)CCC1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCOc2ccccc2N)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCOc2ccccc2N)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCOc2cccc(N)c2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCOc2cccc(N)c2)cc1,test_scaffolds
CCc1cccc(C)c1NC(=O)CCOc1ccccc1N,test_scaffolds
CC(C)c1ccccc1NC(=O)CCOc1ccccc1N,test_scaffolds
Cc1cc(C)c(NC(=O)CCOc2ccccc2N)c(C)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)CCOc1cccc(N)c1,test_scaffolds
CC(C)c1ccccc1NC(=O)CCOc1cccc(N)c1,test_scaffolds
Cc1cc(C)c(NC(=O)CCOc2cccc(N)c2)c(C)c1,test_scaffolds
Cn1cc(C(=O)N2CCN(c3ccccc3)CC2)nn1,test_scaffolds
Cn1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nn1,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2cn(C)nn2)CC1,test_scaffolds
Cn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)nn1,test_scaffolds
O=C(CCc1ccc2c(c1)OCCO2)Nc1ccc(O)cc1,test_scaffolds
O=C(CCc1ccc2c(c1)OCCO2)Nc1cccc(O)c1,test_scaffolds
COc1cccc(OC)c1OCCNc1ncccc1C#N,test_scaffolds
COc1cccc(OCCNc2ncccc2C#N)c1OC,test_scaffolds
COc1cc(OC)cc(OCCNc2ncccc2C#N)c1,test_scaffolds
CC(Oc1cccc(N)c1)C(=O)N(C)CCc1ccncc1,test_scaffolds
CC(Oc1ccccc1N)C(=O)N(C)CCc1ccncc1,test_scaffolds
CN(CCc1ccncc1)C(=O)CCOc1ccccc1N,test_scaffolds
CN(CCc1ccncc1)C(=O)CCOc1cccc(N)c1,test_scaffolds
CC(C)c1ccccc1OCCNc1ncccc1C(N)=O,test_scaffolds
CC(C)c1cccc(OCCNc2ncccc2C(N)=O)c1,test_scaffolds
CC(C)c1ccc(OCCNc2ncccc2C(N)=O)cc1,test_scaffolds
Cc1ccc(C)c(OCCNc2ncccc2C(N)=O)c1C,test_scaffolds
Cc1cc(C)c(OCCNc2ncccc2C(N)=O)cc1C,test_scaffolds
Cc1cc(C)c(OCCNc2ncccc2C(N)=O)c(C)c1,test_scaffolds
CC(CC(=O)N1CCNCC1)Oc1ccc2ncccc2c1,test_scaffolds
Cc1nc(COc2cccc3ccccc23)sc1CCO,test_scaffolds
OCCCc1csc(COc2cccc3ccccc23)n1,test_scaffolds
CC(C)(C(=O)NCCN1CCOCC1)c1cccc(Cl)c1,test_scaffolds
Nc1ccccc1OCCC(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
Nc1cccc(OCCC(=O)Nc2ccc3c(c2)OCO3)c1,test_scaffolds
CCOc1ccccc1NC(=O)CCOc1ccccc1N,test_scaffolds
CCOc1ccc(NC(=O)CCOc2ccccc2N)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)CCOc1ccccc1N,test_scaffolds
CCOc1ccccc1NC(=O)CCOc1cccc(N)c1,test_scaffolds
CCOc1ccc(NC(=O)CCOc2cccc(N)c2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)CCOc1cccc(N)c1,test_scaffolds
N#CC(C(=O)c1ccc(-n2cccn2)cc1)c1nnc2n1CCCCC2,test_scaffolds
CN(C)c1cccc(OCCNc2ncccc2C(N)=O)c1,test_scaffolds
N#CC(C(=O)CSc1ccc(F)cc1)c1nnc2n1CCCCC2,test_scaffolds
Cc1ccc(SCC(=O)C(C#N)c2nnc3n2CCCCC3)cc1,test_scaffolds
N#CC(C(=O)CCCc1cccs1)c1nnc2n1CCCCC2,test_scaffolds
O=C(c1ccc2c(c1)OCO2)c1ccc(N2CCOCC2)o1,test_scaffolds
O=C(c1ccc(OCCN2CCOCC2)cc1)c1ccco1,test_scaffolds
COc1cc(C)ccc1OCCNc1ncccc1C(N)=O,test_scaffolds
CC(O)c1ccc(OCCOc2cccc(N(C)C)c2)cc1,test_scaffolds
CC(O)c1cccc(OCCOc2cccc(N(C)C)c2)c1,test_scaffolds
CC(O)c1ccccc1OCCOc1cccc(N(C)C)c1,test_scaffolds
CC(=O)N1CCN(C(=O)CC2NCCc3ccccc32)CC1,test_scaffolds
COc1ccccc1C(=O)CCc1nc2c(s1)CCCC2,test_scaffolds
COc1cccc(C(=O)CCc2nc3c(s2)CCCC3)c1,test_scaffolds
COc1ccc(C(=O)CCc2nc3c(s2)CCCC3)cc1,test_scaffolds
Cc1ccoc1C(=O)C(C#N)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2ccn(-c3ccc(F)cc3)n2)n1,test_scaffolds
O=C(COc1ccc2ncccc2c1)c1c[nH]c2ccccc12,test_scaffolds
Cc1csc(C(C#N)C(=O)Cc2csc(-c3ccc(C)o3)n2)n1,test_scaffolds
COc1ccccc1OCCOc1ccc(C)cc1C(C)O,test_scaffolds
COc1ccccc1OCCOc1c(C)cccc1C(C)O,test_scaffolds
COc1ccccc1OCCOc1ccc(C(C)O)cc1C,test_scaffolds
COc1cc(C)ccc1OCCOc1ccc(C(C)O)cc1,test_scaffolds
COc1cc(C)ccc1OCCOc1cccc(C(C)O)c1,test_scaffolds
COc1cc(C)ccc1OCCOc1ccccc1C(C)O,test_scaffolds
Cc1csc(C(C#N)C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)n1,test_scaffolds
CCOC(=O)N1CCN(C(C#N)c2ccccc2OC)CC1,test_scaffolds
COc1ccc(C(C#N)N2CCN(C(C)=O)CC2)cc1OC,test_scaffolds
COc1ccc(OC)c(C(C#N)N2CCN(C(C)=O)CC2)c1,test_scaffolds
COc1ccc(C(C#N)N2CCN(C(C)=O)CC2)c(OC)c1,test_scaffolds
Cc1csc(C(C#N)C(=O)CCn2c(C)csc2=O)n1,test_scaffolds
COc1ccccc1C(O)CCc1nc2c(s1)CCCC2,test_scaffolds
COc1cccc(C(O)CCc2nc3c(s2)CCCC3)c1,test_scaffolds
COc1ccc(C(O)CCc2nc3c(s2)CCCC3)cc1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2sc(-c3ccsc3)nc2C)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2ccc(N3CCCCC3=O)cc2)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)CCc2nc(-c3ccsc3)no2)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2ccc(-n3cccc3)cc2)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2oc3ccc(Cl)cc3c2C)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2ccc(-c3ccccc3F)o2)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2ccc(-c3ccc(F)cc3)o2)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2ccc3ccccc3n2)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2oc3c(Cl)cccc3c2C)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2oc3ccccc3c2C)n1,test_scaffolds
CCc1ccc(C(=O)C(C#N)c2nc(-c3ccccc3)cs2)o1,test_scaffolds
N#CC(C(=O)CCC1CCCO1)c1nc(-c2ccccc2)cs1,test_scaffolds
N#CC(C(=O)c1cccc2cn[nH]c12)c1nc(-c2ccccc2)cs1,test_scaffolds
O=C(Nc1cccnc1)C1(c2ccccc2F)CCC1,test_scaffolds
COc1ccccc1C1(C(=O)Nc2nc3c(s2)CN(C)CC3)CC1,test_scaffolds
CN1CCc2nc(NC(=O)C3(c4cccc(Cl)c4)CC3)sc2C1,test_scaffolds
O=C(Nc1cccnc1)C1(c2ccc(F)cc2)CCC1,test_scaffolds
CSc1ncnc(NCc2cccnc2)c1C#N,test_scaffolds
CSc1ncnc(N(C)Cc2cccs2)c1C#N,test_scaffolds
CSc1ncnc(N2CC(C)OC(C)C2)c1C#N,test_scaffolds
CSc1ncnc(NCCCn2nc(C)cc2C)c1C#N,test_scaffolds
CSc1ncnc(NCc2cccs2)c1C#N,test_scaffolds
CC(CNC(=O)Cc1ccc(F)cc1)CN1CCOCC1,test_scaffolds
CSc1ncnc(Nc2c(C)nsc2C)c1C#N,test_scaffolds
CSc1ncnc(NCCCn2cccn2)c1C#N,test_scaffolds
CSc1ncnc(N2CCN(c3ncccn3)CC2)c1C#N,test_scaffolds
CCc1ccc(Nc2ncnc3c(C)n[nH]c23)cc1,test_scaffolds
Cc1n[nH]c2c(Nc3cccc(Cl)c3)ncnc12,test_scaffolds
Cc1n[nH]c2c(Nc3ccc(Cl)cc3)ncnc12,test_scaffolds
Cc1ccc(Nc2ncnc3c(C)n[nH]c23)cc1C,test_scaffolds
Cc1cc(C)cc(Nc2ncnc3c(C)n[nH]c23)c1,test_scaffolds
Cc1n[nH]c2c(Nc3ccc(Br)cc3)ncnc12,test_scaffolds
CC(=O)c1cccc(Nc2ncnc3c(C)n[nH]c23)c1,test_scaffolds
CC(=O)c1ccc(Nc2ncnc3c(C)n[nH]c23)cc1,test_scaffolds
COC(=O)c1cccc(Nc2ncnc3c(C)n[nH]c23)c1,test_scaffolds
COC(=O)c1ccc(Nc2ncnc3c(C)n[nH]c23)cc1,test_scaffolds
CCOC(=O)c1ccc(Nc2ncnc3c(C)n[nH]c23)cc1,test_scaffolds
Cc1n[nH]c2c(Nc3ccc(C#N)cc3)ncnc12,test_scaffolds
COc1cccc(Nc2ncnc3c(C)n[nH]c23)c1,test_scaffolds
COc1ccc(Nc2ncnc3c(C)n[nH]c23)cc1,test_scaffolds
CCOc1ccc(Nc2ncnc3c(C)n[nH]c23)cc1,test_scaffolds
COc1ccc(Nc2ncnc3c(C)n[nH]c23)cc1Cl,test_scaffolds
COc1ccc(Nc2ncnc3c(C)n[nH]c23)cc1OC,test_scaffolds
Cc1n[nH]c2c(NCc3ccccc3Cl)ncnc12,test_scaffolds
Cc1ccc(CNc2ncnc3c(C)n[nH]c23)cc1,test_scaffolds
Cc1n[nH]c2c(NCc3ccc(F)cc3)ncnc12,test_scaffolds
COc1ccc(CNc2ncnc3c(C)n[nH]c23)cc1,test_scaffolds
Cc1n[nH]c2c(NC(C)c3ccccc3)ncnc12,test_scaffolds
Cc1n[nH]c2c(N(C)Cc3ccccc3)ncnc12,test_scaffolds
CCN(Cc1ccccc1)c1ncnc2c(C)n[nH]c12,test_scaffolds
COc1ccc(CN(C)c2ncnc3c(C)n[nH]c23)cc1,test_scaffolds
Cc1n[nH]c2c(N(C)Cc3ccc(F)cc3)ncnc12,test_scaffolds
COc1ccc(CC(=O)NCc2c(C)n[nH]c2C)cc1,test_scaffolds
COc1ccc(CN(C)c2ncnc3c(C)n[nH]c23)cc1OC,test_scaffolds
Cc1n[nH]c2c(N(C)Cc3ccc(Cl)cc3)ncnc12,test_scaffolds
Cc1n[nH]c2c(N(C)Cc3ccccc3F)ncnc12,test_scaffolds
Cc1n[nH]c2c(N(C)Cc3cccc(F)c3)ncnc12,test_scaffolds
Cc1n[nH]c2c(N(C)Cc3cccs3)ncnc12,test_scaffolds
COC(=O)c1cc(Nc2ncnc3c(C)n[nH]c23)ccc1C,test_scaffolds
Cc1n[nH]c2c(Nc3ccc(S(N)(=O)=O)cc3)ncnc12,test_scaffolds
Cc1nn(C)c(C)c1Nc1ncnc2c(C)n[nH]c12,test_scaffolds
CCn1nc(C)c(Nc2ncnc3c(C)n[nH]c23)c1C,test_scaffolds
Cc1nn(CCc2ccccc2)c(C)c1Nc1ncnc2c(C)n[nH]c12,test_scaffolds
Cc1nn(C(C)C)c(C)c1Nc1ncnc2c(C)n[nH]c12,test_scaffolds
COCc1cccc(Nc2ncnc3c(C)n[nH]c23)c1,test_scaffolds
Cc1n[nH]c2c(Nc3cccc(C(N)=O)c3)ncnc12,test_scaffolds
CNC(=O)c1cccc(Nc2ncnc3c(C)n[nH]c23)c1,test_scaffolds
Cc1n[nH]c2c(Nc3ccc(C(N)=O)cc3)ncnc12,test_scaffolds
CNC(=O)c1ccc(Nc2ncnc3c(C)n[nH]c23)cc1,test_scaffolds
CC(=O)Nc1ccc(Nc2ncnc3c(C)n[nH]c23)cc1,test_scaffolds
Cc1ccccc1CNc1ncnc2c(C)n[nH]c12,test_scaffolds
Cc1cccc(CNc2ncnc3c(C)n[nH]c23)c1,test_scaffolds
Cc1n[nH]c2c(NCc3ccc(Cl)cc3)ncnc12,test_scaffolds
Cc1n[nH]c2c(NCc3cccc(Cl)c3)ncnc12,test_scaffolds
Cc1n[nH]c2c(NCc3ccccc3F)ncnc12,test_scaffolds
Cc1n[nH]c2c(NCc3cccc(F)c3)ncnc12,test_scaffolds
COc1ccccc1CNc1ncnc2c(C)n[nH]c12,test_scaffolds
COc1cccc(CNc2ncnc3c(C)n[nH]c23)c1,test_scaffolds
COc1ccc(CNc2ncnc3c(C)n[nH]c23)cc1OC,test_scaffolds
CCOc1ccc(CNc2ncnc3c(C)n[nH]c23)cc1,test_scaffolds
Cc1n[nH]c2c(NCCc3cccs3)ncnc12,test_scaffolds
Cc1n[nH]c2c(Nc3cnn(C(C)C)c3)ncnc12,test_scaffolds
Cc1cc(C)n(CCNc2ncnc3c(C)n[nH]c23)n1,test_scaffolds
Cc1n[nH]c2c(NCCn3cc(Cl)cn3)ncnc12,test_scaffolds
CSc1n[nH]c2ncnc(Nc3ccc(-n4ccnc4)cc3)c12,test_scaffolds
CSc1n[nH]c2ncnc(NCCn3cnc4ccccc43)c12,test_scaffolds
CSc1n[nH]c2ncnc(Nc3cccc(Cn4ccnc4)c3)c12,test_scaffolds
Cc1ccc(C(=O)NCC(C)CN2CCOCC2)cc1,test_scaffolds
CSc1n[nH]c2ncnc(Nc3ccn(C)n3)c12,test_scaffolds
CCn1ccc(Nc2ncnc3[nH]nc(SC)c23)n1,test_scaffolds
c1ccc(Nc2ncnc3c2cnn3-c2ccccn2)cc1,test_scaffolds
Cc1cccc(Nc2ncnc3c2cnn3-c2ccccn2)c1,test_scaffolds
Cc1ccc(Nc2ncnc3c2cnn3-c2ccccn2)cc1,test_scaffolds
Fc1cccc(Nc2ncnc3c2cnn3-c2ccccn2)c1,test_scaffolds
Fc1ccc(Nc2ncnc3c2cnn3-c2ccccn2)cc1,test_scaffolds
CC(=O)c1cccc(Nc2ncnc3c2cnn3-c2ccccn2)c1,test_scaffolds
CC(=O)c1ccc(Nc2ncnc3c2cnn3-c2ccccn2)cc1,test_scaffolds
COC(=O)c1cccc(Nc2ncnc3c2cnn3-c2ccccn2)c1,test_scaffolds
COC(=O)c1ccc(Nc2ncnc3c2cnn3-c2ccccn2)cc1,test_scaffolds
N#Cc1ccc(Nc2ncnc3c2cnn3-c2ccccn2)cc1,test_scaffolds
COc1cccc(Nc2ncnc3c2cnn3-c2ccccn2)c1,test_scaffolds
COc1ccc(Nc2ncnc3c2cnn3-c2ccccn2)cc1,test_scaffolds
CCOc1ccc(Nc2ncnc3c2cnn3-c2ccccn2)cc1,test_scaffolds
COc1ccc(Nc2ncnc3c2cnn3-c2ccccn2)cc1OC,test_scaffolds
COc1cccc(OC)c1OCC(=O)N1CCC(C#N)CC1,test_scaffolds
COc1cccc(OCC(=O)N2CCC(C#N)CC2)c1OC,test_scaffolds
COc1cc(OC)cc(OCC(=O)N2CCC(C#N)CC2)c1,test_scaffolds
COCc1cccc(Nc2ncnc3c2cnn3-c2ccccn2)c1,test_scaffolds
NC(=O)c1cccc(Nc2ncnc3c2cnn3-c2ccccn2)c1,test_scaffolds
CNC(=O)c1cccc(Nc2ncnc3c2cnn3-c2ccccn2)c1,test_scaffolds
NC(=O)c1ccc(Nc2ncnc3c2cnn3-c2ccccn2)cc1,test_scaffolds
CNC(=O)c1ccc(Nc2ncnc3c2cnn3-c2ccccn2)cc1,test_scaffolds
CC(=O)Nc1ccc(Nc2ncnc3c2cnn3-c2ccccn2)cc1,test_scaffolds
c1ccc(-n2ncc3c(NCCc4ccco4)ncnc32)nc1,test_scaffolds
Cc1ccc(CCNc2ncnc3c2cnn3-c2ccccn2)o1,test_scaffolds
N#Cc1nnc2ccccc2c1Nc1cccc(CN2CCOCC2)c1,test_scaffolds
N#Cc1nnc2ccccc2c1NCCc1ccc2c(c1)OCO2,test_scaffolds
N#Cc1nnc2ccccc2c1NCCc1cccs1,test_scaffolds
C=CCNc1c(C#N)c(SC)nc2ccccc12,test_scaffolds
CCOCCCNc1c(C#N)c(SC)nc2ccccc12,test_scaffolds
COCCCNc1c(C#N)c(SC)nc2ccccc12,test_scaffolds
CSc1nc2ccccc2c(N2CCCC2)c1C#N,test_scaffolds
CSc1nc2ccccc2c(Nc2cnn(C)c2)c1C#N,test_scaffolds
CSc1nc2ccccc2c(NCCn2cccn2)c1C#N,test_scaffolds
CSc1nc2ccccc2c(NCCn2nc(C)cc2C)c1C#N,test_scaffolds
CSc1nc2ccccc2c(NCCn2cc(Cl)cn2)c1C#N,test_scaffolds
CSc1nc2ccccc2c(NCCCn2cccn2)c1C#N,test_scaffolds
CSc1ncnc(NCC(=O)N2CCCCC2)c1C#N,test_scaffolds
Cc1n[nH]c2c(N(CCO)Cc3ccccc3)ncnc12,test_scaffolds
Cc1n[nH]c2c(NCCN3CCOCC3)ncnc12,test_scaffolds
COc1ccccc1C1(CNS(C)(=O)=O)CCCC1,test_scaffolds
N#Cc1nnc2ccccc2c1NCC(=O)N1CCCCC1,test_scaffolds
Cc1ccc2nnc(C#N)c(NCC(=O)N3CCCCC3)c2c1,test_scaffolds
CSc1nc2ccccc2c(NCCO)c1C#N,test_scaffolds
CSc1nc2ccccc2c(NCCCO)c1C#N,test_scaffolds
CSc1nc2ccccc2c(NCC(C)O)c1C#N,test_scaffolds
COCCNc1c(C#N)c(SC)nc2ccccc12,test_scaffolds
COC(=O)CNc1c(C#N)c(SC)nc2ccccc12,test_scaffolds
CSc1nc2ccccc2c(NCC(=O)N2CCOCC2)c1C#N,test_scaffolds
CSc1nc2ccccc2c(NCC(=O)N(C)C)c1C#N,test_scaffolds
CCNC(=O)CNc1c(C#N)c(SC)nc2ccccc12,test_scaffolds
CSc1nc2ccccc2c(NCC(=O)NC(C)C)c1C#N,test_scaffolds
CNC(=O)CNc1c(C#N)c(SC)nc2ccccc12,test_scaffolds
Cc1cccc(C(=O)NCC(C)CN2CCOCC2)c1,test_scaffolds
Cc1ccoc1C(=O)C(C#N)c1nc(-c2ccccc2)cs1,test_scaffolds
CCC(CC)C(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
N#CC(C(=O)CC1C=CCC1)c1nc(-c2ccccc2)cs1,test_scaffolds
COCC(=O)C(C#N)c1nc(-c2ccccc2)cs1,test_scaffolds
Cc1noc(C)c1CC(=O)C(C#N)c1nc(-c2ccccc2)cs1,test_scaffolds
Cc1cc(Cl)ccc1OCCNc1ncccc1C(N)=O,test_scaffolds
Cc1cc(OCCNc2ncccc2C(N)=O)ccc1Cl,test_scaffolds
Cc1ccc(Cl)c(OCCNc2ncccc2C(N)=O)c1,test_scaffolds
CC(CNC(=O)c1cccc(Cl)c1)CN1CCOCC1,test_scaffolds
CC(C)CC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CC(C)(C)CC(=O)C(C#N)c1nc(-c2ccccc2)cs1,test_scaffolds
N#CC(C(=O)c1ccco1)c1nc(-c2ccccc2)cs1,test_scaffolds
CCCC(=O)C(C#N)c1nc(-c2ccccc2)cs1,test_scaffolds
CCCCC(=O)C(C#N)c1nc(-c2ccccc2)cs1,test_scaffolds
COc1cccc(OC)c1OCc1nc2c(s1)CCCN2,test_scaffolds
COc1cccc(OCc2nc3c(s2)CCCN3)c1OC,test_scaffolds
COc1cc(OC)cc(OCc2nc3c(s2)CCCN3)c1,test_scaffolds
CC(CNC(=O)c1ccc(Br)cc1)CN1CCOCC1,test_scaffolds
COCC(=O)C(C#N)c1nc(-c2ccc(Cl)cc2Cl)cs1,test_scaffolds
Cc1cc(OCC(=O)N2CCC(C#N)CC2)cc(C)c1Cl,test_scaffolds
CCCCCC(=O)C(C#N)c1nc2ccccc2o1,test_scaffolds
N#CC(C(=O)c1ccc(Cn2cccn2)cc1)c1nc2ccccc2o1,test_scaffolds
COc1ccc(C(C#N)N2CCc3ccccc3C2)cc1OC,test_scaffolds
CN(CCc1ccccc1)C(C#N)c1ccc2c(c1)OCCO2,test_scaffolds
COc1ccc(OC)c(C(C#N)N2CCc3ccccc3C2)c1,test_scaffolds
COc1ccc(C(C#N)N2CCc3ccccc3C2)c(OC)c1,test_scaffolds
COc1cc2c(cc1OC)CN(C(C#N)c1ccccc1)CC2,test_scaffolds
COc1ccccc1OCCC(=O)c1cn(C)c2ccccc12,test_scaffolds
COc1ccccc1-c1cc(C)nc(N2CCOCC2)c1C#N,test_scaffolds
COc1cccc(-c2cc(C)nc(N3CCOCC3)c2C#N)c1,test_scaffolds
COc1ccc(-c2cc(C)nc(N3CCOCC3)c2C#N)cc1,test_scaffolds
COc1ccccc1C(C#N)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
N#CC(C(=O)CCc1ccc(F)cc1)c1nc2ccccc2o1,test_scaffolds
NC(=O)c1cccnc1NCCOc1ccc(F)cc1Cl,test_scaffolds
Nc1ccc2c(c1)oc(=O)n2CCOc1ccc2c(c1)CCC2,test_scaffolds
Nc1ccc2oc(=O)n(CCOc3ccc4c(c3)CCC4)c2c1,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
COc1cc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc(OC)c1,test_scaffolds
COc1ccc(Cl)c(NC(=O)C2(C)Oc3ccccc3NC2=O)c1,test_scaffolds
CC1(C(=O)Nc2ccccc2C#N)Oc2ccccc2NC1=O,test_scaffolds
CC1(C(=O)Nc2nnc(C3CC3)s2)Oc2ccccc2NC1=O,test_scaffolds
Cc1cc(NC(=O)C2(C)Oc3ccccc3NC2=O)ccc1Cl,test_scaffolds
CC(C)(C)CC(=O)C(C#N)c1nc2ccccc2o1,test_scaffolds
Cc1cc(NC(=O)C2(C)Oc3ccccc3NC2=O)nn1C,test_scaffolds
CCC(NC(=O)C1(C)Oc2ccccc2NC1=O)c1ccccc1,test_scaffolds
COc1ccc(C(C)NC(=O)C2(C)Oc3ccccc3NC2=O)cc1,test_scaffolds
Cc1ccc(C(C)NC(=O)C2(C)Oc3ccccc3NC2=O)c(C)c1,test_scaffolds
COc1cccc(C(C)NC(=O)C2(C)Oc3ccccc3NC2=O)c1,test_scaffolds
Cc1ccsc1C(=O)C(C#N)c1nc2ccccc2o1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
Cc1ccc(F)cc1NC(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
CC1(C(=O)Nc2ccc(F)cc2F)Oc2ccccc2NC1=O,test_scaffolds
COc1ccc(OC)c(NC(=O)C2(C)Oc3ccccc3NC2=O)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
Cc1ccc(F)c(NC(=O)C2(C)Oc3ccccc3NC2=O)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
COc1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)c(OC)c1,test_scaffolds
CC1(C(=O)Nc2cc(F)ccc2F)Oc2ccccc2NC1=O,test_scaffolds
CC1(C(=O)Nc2ccc(F)c(F)c2)Oc2ccccc2NC1=O,test_scaffolds
Cc1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)cc1F,test_scaffolds
CC1(C(=O)Nc2ccc(Cl)cc2F)Oc2ccccc2NC1=O,test_scaffolds
Cc1cc(F)ccc1NC(=O)C1(C)Oc2ccccc2NC1=O,test_scaffolds
COc1ccc(NC(=O)C2(C)Oc3ccccc3NC2=O)c(C)c1,test_scaffolds
CC1(C(=O)Nc2cccc(C#N)c2)Oc2ccccc2NC1=O,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccccc1C#N)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1cccc(O)c1)O2,test_scaffolds
Cc1ccccc1OCCC(=O)c1c(C)[nH]c2ccc(F)cc12,test_scaffolds
Cc1cccc(OCCC(=O)c2c(C)[nH]c3ccc(F)cc23)c1,test_scaffolds
Cc1ccc(OCCC(=O)c2c(C)[nH]c3ccc(F)cc23)cc1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1nnc(C3CC3)s1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1cc(C)n(C)n1)O2,test_scaffolds
CCC(NC(=O)C1(C)Oc2ccc(C)cc2NC1=O)c1ccccc1,test_scaffolds
c1cnc2c(OCCc3nc4c(s3)CCCN4)cccc2c1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1cc(F)ccc1C)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccc(F)cc1F)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1c(C)cccc1C)O2,test_scaffolds
Cc1ccc(F)c(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)C1(C)Oc2ccc(C)cc2NC1=O,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1cc(F)ccc1F)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccc(F)c(F)c1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccc(C)c(F)c1)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccc(Cl)cc1F)O2,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1ccc(F)cc1C)O2,test_scaffolds
COc1ccc(NC(=O)C2(C)Oc3ccc(C)cc3NC2=O)c(C)c1,test_scaffolds
Cc1ccc2c(c1)NC(=O)C(C)(C(=O)Nc1cccc(C#N)c1)O2,test_scaffolds
CN(Cc1ccccc1)C(=O)C1(C)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
CC1(C(=O)Nc2ccccc2C#N)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
CC1(C(=O)Nc2cccc(O)c2)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
Cc1ccc(CNC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)cc1,test_scaffolds
CC1(C(=O)NCCCn2cccn2)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
CCn1ccc(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)n1,test_scaffolds
Cn1ccc(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)n1,test_scaffolds
Cc1cc(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)nn1C,test_scaffolds
CC1(C(=O)NCc2ccccc2F)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
CC1(C(=O)NCc2cccc(F)c2)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
Cc1ccccc1CNC(=O)C1(C)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
Cc1cccc(CNC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)c1,test_scaffolds
COc1ccc(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)cc1,test_scaffolds
Cc1ccc(F)cc1NC(=O)C1(C)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
CC1(C(=O)Nc2ccc(F)cc2)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
COc1ccccc1NC(=O)C1(C)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
CC1(C(=O)Nc2ccccc2)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
Cc1cccc(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)c1,test_scaffolds
Cc1ccc(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)cc1,test_scaffolds
CC(NC(=O)C1(C)Oc2ccc(Cl)cc2NC1=O)c1ccccc1,test_scaffolds
Cc1cccc(C)c1NC(=O)C1(C)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
CC1(C(=O)Nc2ccccc2F)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
CC1(C(=O)Nc2cccc(F)c2)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
CC1(C(=O)Nc2ccc(C#N)cc2)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
COc1cccc(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)c1,test_scaffolds
Cc1ccccc1NC(=O)C1(C)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
Cc1ccc(F)c(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)c1,test_scaffolds
Cc1ccc(NC(=O)C2(C)Oc3ccc(Cl)cc3NC2=O)cc1F,test_scaffolds
Cc1cc(F)ccc1NC(=O)C1(C)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
CC1(C(=O)N2CCCCCC2)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
CC1(C(=O)NCc2ccccc2)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
CC1(C(=O)NCc2ccc(F)cc2)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
CC1(C(=O)Nc2cccc(C#N)c2)Oc2ccc(Cl)cc2NC1=O,test_scaffolds
COc1ccc2c(C(=O)NCC3CCCCC3)cc(=O)oc2c1,test_scaffolds
N#CC(C(=O)c1ccsc1)c1ncc(C(F)(F)F)cc1Cl,test_scaffolds
COc1ccc2c(C(=O)Nc3cc(C)nn3C)cc(=O)oc2c1,test_scaffolds
CCn1nc(C)cc1NC(=O)c1cc(=O)oc2cc(OC)ccc12,test_scaffolds
CCn1nccc1CN(C)C(=O)c1cc(=O)oc2cc(OC)ccc12,test_scaffolds
CCn1nccc1CNC(=O)c1cc(=O)oc2cc(OC)ccc12,test_scaffolds
COc1ccc2c(C(=O)N(C)Cc3ccnn3C)cc(=O)oc2c1,test_scaffolds
COc1ccc2c(C(=O)Nc3cc(C)nn3C(C)C)cc(=O)oc2c1,test_scaffolds
CC1CC1C(=O)C(C#N)c1ncc(C(F)(F)F)cc1Cl,test_scaffolds
CCCn1nc(C)cc1NC(=O)c1cc(=O)oc2cc(OC)ccc12,test_scaffolds
CCC(C)n1nccc1NC(=O)c1cc(=O)oc2cc(OC)ccc12,test_scaffolds
COc1ccc2c(C(=O)NCC(=O)N3CCCC3)cc(=O)oc2c1,test_scaffolds
N#CC(C(=O)C1CCCC1)c1ncc(C(F)(F)F)cc1Cl,test_scaffolds
COc1ccc2c(C(=O)N3c4ccccc4CC3C)cc(=O)oc2c1,test_scaffolds
COc1ccc2c(C(=O)Nc3ccncc3)cc(=O)oc2c1,test_scaffolds
COc1ccc2c(C(=O)N3CCc4ccccc43)cc(=O)oc2c1,test_scaffolds
Cc1cc(NC(=O)c2cc(=O)oc3cc(OC(C)C)ccc23)n(C)n1,test_scaffolds
Cc1cc(C(=O)C(C#N)c2ccc(C(F)(F)F)cn2)c(C)s1,test_scaffolds
N#CC(C(=O)c1ccsc1)c1ccc(C(F)(F)F)cn1,test_scaffolds
Cc1ccccc1CC(=O)C(C#N)c1ccc(C(F)(F)F)cn1,test_scaffolds
N#CC(C(=O)Cc1ccccc1F)c1ccc(C(F)(F)F)cn1,test_scaffolds
N#CC(C(=O)Cc1ccc(F)cc1)c1ccc(C(F)(F)F)cn1,test_scaffolds
N#CC(C(=O)C1CCCC1)c1ccc(C(F)(F)F)cn1,test_scaffolds
N#CC(C(=O)c1ccc2c(c1)OCO2)c1ccc(C(F)(F)F)cn1,test_scaffolds
COc1ccc(CC(=O)C(C#N)c2ccc(C(F)(F)F)cn2)cc1,test_scaffolds
N#CC(C(=O)C1CC1)c1ccc(C(F)(F)F)cn1,test_scaffolds
N#CC(C(=O)CC1CCCCC1)c1ccc(C(F)(F)F)cn1,test_scaffolds
CC1CCN(C(=O)COc2cccc(Br)c2)CC1,test_scaffolds
COc1ccc(C(=O)N2CCCc3cccc(N)c32)cc1OC,test_scaffolds
COc1cccc(OC)c1C(=O)N1CCCc2cccc(N)c21,test_scaffolds
COc1cc(OC)cc(C(=O)N2CCCc3cccc(N)c32)c1,test_scaffolds
CCc1cccc(CC)c1NC(=O)CCOc1ccccc1N,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CCOc1ccccc1N,test_scaffolds
CCc1cccc(CC)c1NC(=O)CCOc1cccc(N)c1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CCOc1cccc(N)c1,test_scaffolds
N#CC1CCN(C(=O)COc2c(Cl)cccc2Cl)CC1,test_scaffolds
N#CC1CCN(C(=O)COc2cccc(Cl)c2Cl)CC1,test_scaffolds
N#CC1CCN(C(=O)COc2cc(Cl)cc(Cl)c2)CC1,test_scaffolds
N#CC1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
COc1ccccc1C1(CNS(=O)(=O)N(C)C)CCCC1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCOc2ccccc2N)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCOc2ccccc2N)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCOc2cccc(N)c2)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCOc2cccc(N)c2)cc1,test_scaffolds
CC(C)(CNC(=O)c1cnccn1)c1cccc(Cl)c1,test_scaffolds
CC(C)(C)c1ccccc1OCCNc1ncccc1C(N)=O,test_scaffolds
CC(C)(C)c1cccc(OCCNc2ncccc2C(N)=O)c1,test_scaffolds
COc1ccccc1C(=O)NCC(C)CN1CCOCC1,test_scaffolds
Cc1cc(-c2ccccc2Cl)c(C#N)c(N2CCOCC2)n1,test_scaffolds
CC(CNC(=O)c1cccc(F)c1)CN1CCOCC1,test_scaffolds
COC(=O)c1ccccc1NC(=O)CCOc1ccccc1N,test_scaffolds
COC(=O)c1cccc(NC(=O)CCOc2ccccc2N)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)CCOc2ccccc2N)cc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)CCOc1cccc(N)c1,test_scaffolds
COC(=O)c1cccc(NC(=O)CCOc2cccc(N)c2)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)CCOc2cccc(N)c2)cc1,test_scaffolds
O=C(NCCCCN1CCOCC1)c1ccccn1,test_scaffolds
CC(C)Oc1ccccc1NC(=O)CCOc1ccccc1N,test_scaffolds
CC(C)Oc1ccc(NC(=O)CCOc2ccccc2N)cc1,test_scaffolds
CC(C)Oc1ccccc1NC(=O)CCOc1cccc(N)c1,test_scaffolds
CC(C)Oc1ccc(NC(=O)CCOc2cccc(N)c2)cc1,test_scaffolds
CC(C)(CNC(=O)C1CCCO1)c1cccc(Cl)c1,test_scaffolds
COc1cc(OC)cc(C(=O)NCC(C)CN2CCOCC2)c1,test_scaffolds
CC(=O)c1cc(Br)c2oc(C)nc2c1,test_scaffolds
CC(C)c1nc2cc(Br)cc(N)c2o1,test_scaffolds
CC(C)Cc1nc2cc(Br)cc(N)c2o1,test_scaffolds
Brc1cc(Br)c2ocnc2c1,test_scaffolds
Brc1cc(Br)c2ncoc2c1,test_scaffolds
O=C(NCc1ccc[nH]1)c1ccc(-n2ccnc2)cc1,test_scaffolds
O=C(Cn1cnc2ccccc21)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CC(Sc1nnc(-c2ccc[nH]2)o1)c1nnnn1-c1ccccc1,test_scaffolds
COCCN(CC(=O)N(C)C)C(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
CCOC(=O)c1sc2[nH]c(=O)[nH]c(=O)c2c1C,test_scaffolds
Cc1c(C(=O)OC(C)C)sc2[nH]c(=O)[nH]c(=O)c12,test_scaffolds
Cc1c(C(=O)OCC(C)C)sc2[nH]c(=O)[nH]c(=O)c12,test_scaffolds
COCCOC(=O)c1sc2[nH]c(=O)[nH]c(=O)c2c1C,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)NCCCc2ccccc2)cc1,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCC(C)CC2)cc1,test_scaffolds
CC1CCN(C(=O)CCC(=O)c2cccs2)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCC(C)CC2)c(C)c1,test_scaffolds
Cc1cc(C(=O)NCCCn2ccc3ccccc32)no1,test_scaffolds
O=C(NCCCn1ccc2ccccc21)C1CCCC1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(C(=O)N(C)C)CC2)cc1C,test_scaffolds
CCOc1ccccc1OCC(=O)N1CCC(C(=O)N(C)C)CC1,test_scaffolds
CCc1ccc(OCC(=O)N2CCC(C(=O)N(C)C)CC2)cc1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)CCNC(=O)c2ccco2)CC1,test_scaffolds
CCCn1nc(C(=O)N2CCC(C(=O)N(C)C)CC2)ccc1=O,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(C(=O)N(C)C)CC2)c(C)c1,test_scaffolds
CCc1ccccc1OCC(=O)N1CCC(C(=O)N(C)C)CC1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1,test_scaffolds
CCOc1ccc(OCC(=O)N2CCC(C(=O)N(C)C)CC2)cc1,test_scaffolds
Cc1cccc(OCC(=O)N2CCC(C(=O)N(C)C)CC2)c1,test_scaffolds
O=C(c1cccnc1)N1CCC(C(=O)N2CCCCC2)CC1,test_scaffolds
CC(C)CCC(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
CC1(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)CC1(Cl)Cl,test_scaffolds
CC(C)CC(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
COc1cccc(CC(=O)N2CCN(C(=O)C3CC3)CC2)c1,test_scaffolds
O=C(Cc1ccsc1)NCCNC(=O)C1CC1,test_scaffolds
O=C(CC1CC2CCC1C2)NCCNC(=O)C1CC1,test_scaffolds
NS(=O)(=O)c1cc(C(=O)NCCc2cccs2)ccc1Cl,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)NCCc2cccs2)cc1,test_scaffolds
O=S(=O)(NCc1ccco1)c1ccc2c(c1)NCCO2,test_scaffolds
O=S(=O)(NC1CCCC1)c1ccc2c(c1)NCCO2,test_scaffolds
CC1CNc2cc(S(=O)(=O)NCc3ccco3)ccc2O1,test_scaffolds
CC1CNc2cc(S(=O)(=O)NC3CCCC3)ccc2O1,test_scaffolds
CC1(C)CNc2cc(S(=O)(=O)NCc3ccco3)ccc2O1,test_scaffolds
CC1(C)CNc2cc(S(=O)(=O)NC3CCCC3)ccc2O1,test_scaffolds
CCC1CNc2cc(S(=O)(=O)NCc3ccco3)ccc2O1,test_scaffolds
CCC1CNc2cc(S(=O)(=O)NC3CCCC3)ccc2O1,test_scaffolds
O=S(=O)(c1ccc2c(c1)NCCO2)N1CCCC1,test_scaffolds
CC1CNc2cc(S(=O)(=O)N3CCCC3)ccc2O1,test_scaffolds
CC1(C)CNc2cc(S(=O)(=O)N3CCCC3)ccc2O1,test_scaffolds
CCC1CNc2cc(S(=O)(=O)N3CCCC3)ccc2O1,test_scaffolds
COc1ccc(CCNc2nc3ccccc3c(=O)[nH]2)cc1OC,test_scaffolds
COc1ccc(CCNc2nc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
CCOC(=O)N1CCN(c2nc(C)cc(=O)[nH]2)CC1,test_scaffolds
Cc1ccc(C#N)c(=O)n1CC(=O)Nc1cccc2ccccc12,test_scaffolds
Cc1ccc(C#N)c(=O)n1CC(=O)NCCc1ccccc1,test_scaffolds
Cc1ccc(C#N)c(=O)n1CC(=O)NC1CCCC1,test_scaffolds
Cc1nnc(NC(=O)Cn2c(C)ccc(C#N)c2=O)s1,test_scaffolds
COCc1nnc(NC(=O)Cn2c(C)ccc(C#N)c2=O)s1,test_scaffolds
Cc1ccc(C#N)c(=O)n1CC(=O)Nc1nnc(C(C)C)s1,test_scaffolds
CCc1nnc(NC(=O)Cn2c(C)ccc(C#N)c2=O)s1,test_scaffolds
CC(C)c1ccc(C#N)c(=O)n1CC(=O)NC1CCCC1,test_scaffolds
Cc1nnc(NC(=O)Cn2c(C(C)C)ccc(C#N)c2=O)s1,test_scaffolds
N#Cc1ccc(-c2ccccn2)n(Cc2ccccc2)c1=O,test_scaffolds
Cc1ccc(Cn2c(-c3ccccn3)ccc(C#N)c2=O)cc1,test_scaffolds
N#Cc1ccc(-c2ccccn2)n(Cc2ccc(F)cc2)c1=O,test_scaffolds
N#Cc1ccc(-c2ccccn2)n(Cc2ccccc2F)c1=O,test_scaffolds
Cc1ccccc1Cn1c(-c2ccccn2)ccc(C#N)c1=O,test_scaffolds
N#Cc1ccccc1Cn1c(-c2ccccn2)ccc(C#N)c1=O,test_scaffolds
CC(c1ccccc1)n1c(-c2ccccn2)ccc(C#N)c1=O,test_scaffolds
N#Cc1ccc(Cn2c(-c3ccccn3)ccc(C#N)c2=O)cc1,test_scaffolds
N#Cc1ccc(-c2ccccn2)n(Cc2cccc(F)c2)c1=O,test_scaffolds
Cc1nc(C)c(CC(=O)Oc2ccccc2F)c(=O)[nH]1,test_scaffolds
Cc1nc(C)c(CC(=O)Oc2ccccc2C)c(=O)[nH]1,test_scaffolds
COc1ccc(OC(=O)Cc2c(C)nc(C)[nH]c2=O)cc1,test_scaffolds
Cc1nc(C)c(CC(=O)Oc2ccc(Cl)c(C)c2)c(=O)[nH]1,test_scaffolds
CCc1ccc(OC(=O)Cc2c(C)nc(C)[nH]c2=O)cc1,test_scaffolds
O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1csnn1,test_scaffolds
COC(=O)N(C)CC(=O)Nc1cccc2ncccc12,test_scaffolds
COC(=O)N(C)CC(=O)Nc1cccc2cccnc12,test_scaffolds
O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1csnn1,test_scaffolds
O=C(Nc1ccc(N2CCCC2=O)cc1)c1csnn1,test_scaffolds
CC(C)(C)c1ccc(OCCNC(=O)c2csnn2)cc1,test_scaffolds
O=C(NCCOc1ccc(Cl)cc1)c1csnn1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(CNC(=O)c2csnn2)s1,test_scaffolds
O=C(NCCCSc1ccccc1)c1csnn1,test_scaffolds
O=C(NCC1CCCc2ccccc21)c1csnn1,test_scaffolds
Cc1noc(CCCC(=O)NC2CCc3ccccc32)n1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1csnn1,test_scaffolds
Cc1noc(CCCC(=O)N2CCN(c3nccs3)CC2)n1,test_scaffolds
Cc1sc(CCNCc2ccco2)nc1-c1ccccc1,test_scaffolds
Cc1sc(CCNCc2ccco2)nc1-c1ccc(F)cc1,test_scaffolds
c1cncc(CNCCc2nc(-c3cccs3)cs2)c1,test_scaffolds
c1ccc(CNCCc2nc(-c3cccnc3)cs2)nc1,test_scaffolds
c1ccc(-c2csc(CCNCc3ccco3)n2)cc1,test_scaffolds
Cc1ccc(-c2csc(CCNCc3ccco3)n2)cc1,test_scaffolds
Fc1ccc(-c2csc(CCNCc3ccco3)n2)cc1,test_scaffolds
COc1ccc(-c2csc(CCNCc3ccco3)n2)cc1,test_scaffolds
COc1cccc(-c2csc(CCNCc3ccco3)n2)c1,test_scaffolds
COc1ccccc1-c1csc(CCNCc2ccco2)n1,test_scaffolds
c1ccc(CNCCc2nc(-c3ccncc3)cs2)cc1,test_scaffolds
Fc1ccc(CNCCc2nc(-c3ccncc3)cs2)cc1,test_scaffolds
Cc1ccc(CNCCc2nc(-c3ccncc3)cs2)cc1,test_scaffolds
c1coc(-c2csc(CCNCc3ccncc3)n2)c1,test_scaffolds
CC(NCCc1nc(-c2ccncc2)cs1)c1ccccc1,test_scaffolds
Fc1ccccc1CNCCc1nc(-c2ccncc2)cs1,test_scaffolds
Nc1cc(-c2cscn2)ccc1Br,test_scaffolds
CC1Oc2ccc(C(=O)NCc3ccco3)cc2N(C)C1=O,test_scaffolds
CC1Oc2ccc(C(=O)NC3CC3)cc2N(C)C1=O,test_scaffolds
CS(=O)(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CN(C)S(=O)(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CCN(CC)S(=O)(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1nc(C2(NS(=O)(=O)c3cc(C)sc3C)CCCC2)no1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCCCn1cncn1,test_scaffolds
COC(=O)c1ccccc1NC(=O)C(C)Sc1nc(=O)c(C)n[nH]1,test_scaffolds
Cc1n[nH]c(SC(C)C(=O)Nc2cccc3ccccc23)nc1=O,test_scaffolds
CC(=O)c1ccc(NC(=O)N(C)C2CCCCC2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)NC2CCCCC2C)cc1,test_scaffolds
COc1ccc(NCc2c[nH]nc2-c2ccccc2)cn1,test_scaffolds
c1ccc(-c2n[nH]cc2CNc2cccnc2)cc1,test_scaffolds
COc1cccc(NCc2c[nH]nc2-c2ccccc2)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)NC2CCCC(C)C2)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
O=C(NC1CCCCC1)NC1c2ccccc2CC1O,test_scaffolds
CC(C)Oc1ccc2c(C(=O)Nc3ccncc3)cc(=O)oc2c1,test_scaffolds
CCOc1ccc2c(C(=O)Nc3cc(C)nn3C)cc(=O)oc2c1,test_scaffolds
CCOc1ccc2c(C(=O)Nc3cc(C)nn3CC)cc(=O)oc2c1,test_scaffolds
CCOc1ccc2c(C(=O)NCc3ccnn3CC)cc(=O)oc2c1,test_scaffolds
CCOc1ccc2c(C(=O)N(C)Cc3ccnn3C)cc(=O)oc2c1,test_scaffolds
CCOc1ccc2c(C(=O)NCC(=O)N3CCCC3)cc(=O)oc2c1,test_scaffolds
CCOc1ccc2c(C(=O)Nc3ccncc3)cc(=O)oc2c1,test_scaffolds
CCOc1ccc2c(C(=O)N3CCc4ccccc43)cc(=O)oc2c1,test_scaffolds
CC(=O)N1CCN(C(=O)C2(C)Sc3ccccc3NC2=O)CC1,test_scaffolds
CC1(C(=O)Nc2cccc3ncccc23)Sc2ccccc2NC1=O,test_scaffolds
CCCN1CCN(C(=O)C2(C)Sc3ccccc3NC2=O)CC1,test_scaffolds
CC1(C(=O)NCC2CCCC2)Sc2ccccc2NC1=O,test_scaffolds
CCOC(=O)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1,test_scaffolds
CCC(C)C(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CC(C)c1nc(CCOc2ccccc2N)cs1,test_scaffolds
CCCc1nc(CCOc2ccccc2N)cs1,test_scaffolds
CC(C)Cc1nc(CCOc2ccccc2N)cs1,test_scaffolds
CC(C)c1nc(CCOc2cccc(N)c2)cs1,test_scaffolds
CCCc1nc(CCOc2cccc(N)c2)cs1,test_scaffolds
CC(C)Cc1nc(CCOc2cccc(N)c2)cs1,test_scaffolds
CC(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CC(C)c1nc(-c2ccc(N(C)C)c(N)c2)cs1,test_scaffolds
CC(C)Cc1nc(-c2ccc(N(C)C)c(N)c2)cs1,test_scaffolds
CCN(CC)c1ccc(-c2csc(C)n2)cc1N,test_scaffolds
CCc1nc(-c2ccc(N(CC)CC)c(N)c2)cs1,test_scaffolds
Nc1cc(-c2cscn2)ccc1N1CCCCC1,test_scaffolds
Cc1nc(-c2ccc(N3CCCCC3)c(N)c2)cs1,test_scaffolds
CC1CCCN(c2ccc(-c3cscn3)cc2N)C1,test_scaffolds
CCc1nc(-c2ccc(N3CCCCC3)c(N)c2)cs1,test_scaffolds
Cc1nc(-c2ccc(N3CCCC(C)C3)c(N)c2)cs1,test_scaffolds
CCc1nc(-c2ccc(N3CCCC(C)C3)c(N)c2)cs1,test_scaffolds
CC1CCN(c2ccc(-c3cscn3)cc2N)CC1,test_scaffolds
Cc1nc(-c2ccc(N3CCC(C)CC3)c(N)c2)cs1,test_scaffolds
CCc1nc(-c2ccc(N3CCC(C)CC3)c(N)c2)cs1,test_scaffolds
CC(=O)c1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CCOCCCNC(=O)C1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
O=C(CCn1ccc2ccccc21)N1CCc2ccc(O)cc2C1,test_scaffolds
CC(=O)c1cc2ccc3c(c2oc1=O)CN(Cc1cccs1)CO3,test_scaffolds
CC(=O)c1cc2ccc3c(c2oc1=O)CN(C1CCCC1)CO3,test_scaffolds
CC(=O)c1cc2ccc3c(c2oc1=O)CN(CC1CCCO1)CO3,test_scaffolds
CC(=O)c1cc2ccc3c(c2oc1=O)CN(Cc1ccco1)CO3,test_scaffolds
OCCN(Cc1ccccc1)c1ccc2cccc(O)c2n1,test_scaffolds
CN(CC(O)C(O)C(O)C(O)CO)c1ccc2cccc(O)c2n1,test_scaffolds
COCCN(CCOC)c1ccc2cccc(O)c2n1,test_scaffolds
COc1ccc(C(=O)NCCc2cc(F)cc3c2OCOC3)cn1,test_scaffolds
CCOC(=O)C1CCCN(c2ccc3cccc(O)c3n2)C1,test_scaffolds
CCOC(=O)C1CCN(c2ccc3cccc(O)c3n2)CC1,test_scaffolds
OCCC1CCCCN1c1ccc2cccc(O)c2n1,test_scaffolds
Oc1ccccc1N1CCN(c2ccc3cccc(O)c3n2)CC1,test_scaffolds
OCCN(c1ccc2cccc(O)c2n1)C1CCCCC1,test_scaffolds
COC(=O)C1CCN(c2ccc3cccc(O)c3n2)CC1,test_scaffolds
Cc1cnc(C(=O)NCCc2cc(F)cc3c2OCOC3)cn1,test_scaffolds
O=C(COc1cccc2ccc(=O)[nH]c12)NC1CCCCC1,test_scaffolds
Cc1ccoc1C(=O)N1CCCC(CNS(C)(=O)=O)C1,test_scaffolds
CC(C)=CC1C(C(=O)N2CCCC(CNS(C)(=O)=O)C2)C1(C)C,test_scaffolds
CS(=O)(=O)NCC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
CC(NC(=O)C1CC1C)c1cccc(NS(C)(=O)=O)c1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)CCN1C(=O)COc2ccccc21,test_scaffolds
Cc1nc(-c2ccsc2)sc1C(=O)N(C)Cc1ccc(O)cc1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)N(C)Cc1ccc(O)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccc(O)cc2)c1C,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)N(C)Cc1ccc(O)cc1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)CCCc1c[nH]c2ccccc12,test_scaffolds
O=C(c1csnn1)N1CCN(c2ccccc2)CC1,test_scaffolds
Cc1noc(CCCC(=O)NCCc2ccc(F)cc2)n1,test_scaffolds
CC(C)c1noc(CCCC(=O)N2CCOCC2)n1,test_scaffolds
CC(C)c1noc(CCCC(=O)NCc2ccccn2)n1,test_scaffolds
Cc1noc(CCCC(=O)NCCN2CCOCC2)n1,test_scaffolds
Cc1ccnc(NC(=O)CN(C)c2ccc(Cl)cn2)c1,test_scaffolds
CCOC(=O)N1CCN(C(=O)CCCc2nc(C)no2)CC1,test_scaffolds
Cc1ccc(NC(=O)CN(C)c2ccc(Cl)cn2)nc1,test_scaffolds
Cc1cccc(NC(=O)CN(C)c2ccc(Cl)cn2)n1,test_scaffolds
CC1CN(C(=O)CCCc2nc(C(C)C)no2)CCO1,test_scaffolds
Cc1noc(CCCC(=O)NC(C)c2ccccn2)n1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)CCCc2nc(C)no2)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)CNC(=O)CCCc2nc(C)no2)c(C)c1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCCNC(=O)c2csnn2)c1,test_scaffolds
Fc1cc(F)c2ncc(Br)c(Br)c2c1,test_scaffolds
Fc1cc(F)c2ncc(Cl)c(Br)c2c1,test_scaffolds
COc1ccc2ncc(Br)c(N)c2c1,test_scaffolds
COc1cccc2c(N)c(Br)cnc12,test_scaffolds
CCOc1ccc2ncc(Br)c(N)c2c1,test_scaffolds
Nc1c(Br)cnc2ccc(Cl)cc12,test_scaffolds
Nc1c(Br)cnc2c(Cl)cccc12,test_scaffolds
Nc1c(Br)cnc2ccc(Br)cc12,test_scaffolds
Nc1c(Cl)cnc2ccc(Br)cc12,test_scaffolds
Nc1c(Br)cnc2cc(Br)ccc12,test_scaffolds
Nc1c(Cl)cnc2cc(Br)ccc12,test_scaffolds
Nc1c(Br)cnc2c(Br)cccc12,test_scaffolds
Nc1c(Cl)cnc2c(Br)cccc12,test_scaffolds
Nc1c(Br)cnc2ccc(C(F)(F)F)cc12,test_scaffolds
Nc1c(Br)cnc2cc(C(F)(F)F)ccc12,test_scaffolds
Nc1c(Br)cnc2c(C(F)(F)F)cccc12,test_scaffolds
Nc1c(Cl)cnc2ccc(OC(F)(F)F)cc12,test_scaffolds
Nc1c(Cl)cnc2cc(OC(F)(F)F)ccc12,test_scaffolds
Fc1ccc2ncc(Br)c(Cl)c2c1,test_scaffolds
Nc1c(Cl)cnc2c(OC(F)(F)F)cccc12,test_scaffolds
Nc1c(Br)cnc2cc(F)cc(F)c12,test_scaffolds
Nc1c(Br)cnc2c(F)ccc(F)c12,test_scaffolds
Nc1c(Br)cnc2c(F)cc(F)cc12,test_scaffolds
Nc1c(Br)cnc2c(F)c(F)ccc12,test_scaffolds
Fc1cc(F)c2ncc(Br)c(Cl)c2c1,test_scaffolds
COc1ccc(Cl)c2c(N)c(Br)cnc12,test_scaffolds
COc1cc(Cl)cc2c(N)c(Br)cnc12,test_scaffolds
COc1ccc(Cl)c2ncc(Br)c(N)c12,test_scaffolds
Fc1ccc2ncc(Br)c(Br)c2c1,test_scaffolds
Fc1ccc2ncc(Cl)c(Br)c2c1,test_scaffolds
NC(=O)c1ccccc1OCCOc1cccc(F)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
Cn1ccnc1SCc1csc(C(C)(C)C)n1,test_scaffolds
CCCCc1nc(CSc2nccn2C)cs1,test_scaffolds
CC1CCC(N(C(=O)CSc2ncn[nH]2)C2CC2)CC1,test_scaffolds
Cc1nnc(SCc2ccc(F)c3cccnc23)n1N,test_scaffolds
CCN(C(=O)CSc1nnc2n1CCCCC2)C1CC1,test_scaffolds
C=CCn1c(Cc2ccccc2)nnc1SCc1noc(C)n1,test_scaffolds
Cn1c(SCC2CCCCC2)nnc1N1CCOCC1,test_scaffolds
Cn1c(SCC2CCCCO2)nnc1N1CCOCC1,test_scaffolds
CCC1CCCCN1C(=O)c1ccc(S(=O)(=O)NC(C)(C)C)o1,test_scaffolds
CC(C)(C)c1noc(CCCC(=O)N2CCOCC2)n1,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Oc1cccc2ccccc12,test_scaffolds
Cn1c(=O)ccn(CC(=O)Oc2ccc(-c3ccccc3)cc2)c1=O,test_scaffolds
CC(C)Cc1nnc(NC(=O)C2(c3ccccc3)CCOCC2)s1,test_scaffolds
CC(=O)c1cccc(OC(=O)CCc2nc(-c3ccccn3)no2)c1,test_scaffolds
O=C(Oc1ccccc1-c1nc2ccccc2s1)C1COCCO1,test_scaffolds
Cc1ccc(-n2nnnc2SCC2CCCO2)c(C)c1,test_scaffolds
CCSc1nnc(SCc2nnc(-c3ccccc3)o2)s1,test_scaffolds
Cc1noc(C)c1CSc1ccccc1C(=O)N1CCCC1,test_scaffolds
Cc1cc(CN2CCN(C(=O)CN(C)c3cnccn3)CC2)no1,test_scaffolds
O=C(c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1)N1CCCC1,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(F)c(F)c1F)N1CCCC1,test_scaffolds
NC(=O)c1ccccc1NC(=O)c1ccc2c(c1)Cc1ccccc1-2,test_scaffolds
O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1COCCO1,test_scaffolds
CC(C)CCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1ccccc1C(=O)NC(CC(C)C)C(=O)NCC1CCCO1,test_scaffolds
CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NCC1CCCO1,test_scaffolds
Cc1cccc(C(=O)NC(C)C(=O)NCC2CCCO2)c1,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2ccccc2)CC1=O,test_scaffolds
O=C(CCOc1ccccc1F)Nc1ccccc1,test_scaffolds
COc1cccc(NC(=O)CCOc2ccccc2F)c1,test_scaffolds
COc1ccccc1NC(=O)CCOc1ccccc1F,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1,test_scaffolds
CCOc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2)cc1,test_scaffolds
COC(=O)CNC(=O)CCc1nc2ccccc2n1-c1ccccc1,test_scaffolds
COC(=O)CNC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
CC1CCCC(NC(=O)c2cccc(-n3cnnn3)c2)C1C,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCCCC2C)cc1,test_scaffolds
Cc1cccc(OC(C)C(=O)N2CCCCC2C)c1,test_scaffolds
CC1CCCCN1C(=O)CCNS(=O)(=O)c1cccc(Cl)c1,test_scaffolds
CCCCn1nc(C(=O)N2CCCCC2C)ccc1=O,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCCC2C)c(C)c1,test_scaffolds
CC1CCCCN1C(=O)CCNS(=O)(=O)c1ccc(F)c(F)c1,test_scaffolds
CC1CCCCN1C(=O)CCC(=O)c1cccs1,test_scaffolds
CCCCN(CC)C(=O)c1ccc2ccccc2n1,test_scaffolds
CC(C)c1nnc(NC(=O)C2(c3ccccc3)CCOCC2)s1,test_scaffolds
CC(C)Cc1noc(CSc2nc(-c3cccs3)n[nH]2)n1,test_scaffolds
CN(C(=O)CN(C)S(=O)(=O)c1cccnc1)C1CCCC1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(CS(N)(=O)=O)cc1,test_scaffolds
O=C(Nc1nncs1)C1(c2ccccc2)CCOCC1,test_scaffolds
Cc1ccc(C(C)OC(=O)c2ccc(=O)n(C)n2)cc1,test_scaffolds
Cc1ccc(C(C)OC(=O)c2cccc(-n3cnnn3)c2)cc1,test_scaffolds
COc1cc(CNC(=O)c2cnc3ccccn3c2=O)ccn1,test_scaffolds
CCC1c2ccsc2CCN1C(=O)CN(C)c1cnccn1,test_scaffolds
O=C(NCC(F)(F)F)C1CCCN1C(=O)c1ccco1,test_scaffolds
O=C(CCOc1cccc(Cl)c1)NCC(=O)N1CCCC1,test_scaffolds
CCN(C(=O)CN(C)S(=O)(=O)c1cccnc1)c1ccccc1C,test_scaffolds
CC1(C)C2CCC1(C)C(NC(=O)C1COCCO1)C2,test_scaffolds
CC1(C)C2CCC1(C)C(NC(=O)CCNC(=O)C1CCCC1)C2,test_scaffolds
Cc1cc(C2CCCN2C(=O)CCc2nc(C(C)(C)C)no2)no1,test_scaffolds
CCCC(C)(NC(=O)c1cc2c(C)nn(C)c2s1)C(=O)OC,test_scaffolds
CC(C)(C)c1noc(CCC(=O)N(Cc2cccc(F)c2)C2CC2)n1,test_scaffolds
CC(C)N(Cc1cccc(Cl)c1)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
CC(C)(C)C(=O)NCCC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CN(C)C(=O)c1ccc(CNc2ncccn2)cc1,test_scaffolds
Cc1nc(CSc2ccccc2C(=O)Nc2ccccn2)cs1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCc1nnc2n1CCCCC2,test_scaffolds
O=C(NCc1nnc2n1CCCCC2)C1CC(=O)N(C2CC2)C1,test_scaffolds
O=C(CSc1ccncc1)NCc1nnc2n1CCCCC2,test_scaffolds
CCCNC(=O)CNC(=O)Cc1cccc2cccnc12,test_scaffolds
CCCNC(=O)CNC(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
CC1CN(C(=O)CCCc2nc(C(C)(C)C)no2)C(C)CO1,test_scaffolds
Cc1cc(NC(=O)C2(c3ccc(F)cc3)CCCC2)n(C)n1,test_scaffolds
Cc1cc(NC(=O)c2c(C)noc2C(C)C)n(C)n1,test_scaffolds
CC1COCCN1C(=O)CCCc1nc(C(C)(C)C)no1,test_scaffolds
O=C(N=c1[nH]nc2ccccn12)C12CC3CC(CC(C3)C1)C2,test_scaffolds
O=C(CCn1ncc(=O)c2ccccc21)N=c1[nH]nc2ccccn12,test_scaffolds
CS(=O)(=O)N1CCCCC1C(=O)N=c1[nH]nc2ccccn12,test_scaffolds
Cn1ccc(NC(=O)c2cc(=O)c3ccccc3[nH]2)n1,test_scaffolds
CN(C(=O)CC12CC3CC(CC(C3)C1)C2)c1nccs1,test_scaffolds
Cc1nn(C)c2sc(C(=O)NC(C)C(N)=O)cc12,test_scaffolds
Cc1ccc(-c2nnn(CC(=O)N(C)c3nccs3)n2)cc1,test_scaffolds
CC(C)Cc1noc(CN2CCN(C(=O)c3cccs3)CC2)n1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccc(OC)cc2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccc(F)cc2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccccc2Cl)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccc(C)cc2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccccc2C(F)(F)F)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2c(F)cccc2Cl)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccccc2Br)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)C2CCCCC2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccccc2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2cccc(C)c2C)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccc(F)cc2F)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2cccc(F)c2)c1,test_scaffolds
CCOc1ccccc1C(=O)Oc1cccc(C(=O)NC)c1,test_scaffolds
CCOc1ccc(C(=O)Oc2cccc(C(=O)NC)c2)cc1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2cc(C)ccc2C)c1,test_scaffolds
O=C(CSc1ccncc1)N1CCC(C(=O)N2CCCC2)CC1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2c(F)cccc2F)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccccc2C)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccc(C#N)cc2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2cccc(C)c2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccc(C)cc2C)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccc(F)cc2Cl)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2cc(F)c(F)cc2Cl)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2nc3nccc(C)n3n2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2nc3nc(C)cc(C)n3n2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2c(-c3ccccc3)noc2C)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2cccc(C#N)c2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)CC2CCCCC2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2cc(F)cc(F)c2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)C2CC(=O)N(Cc3ccco3)C2)c1,test_scaffolds
CCn1nnc2cc(C(=O)Oc3cccc(C(=O)NC)c3)ccc21,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccc(COC)cc2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2cc(F)ccc2F)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)CCn2c(=O)oc3ccccc32)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccc(CNC(C)=O)cc2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2cccc(COC)c2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)C2(C#N)CCCC2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2cc3c(C)nn(C)c3s2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)CCOc2cc(C)cc(C)c2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)CN(C)C(=O)c2ccccc2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)CCOc2c(C)cccc2C)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccccc2COC)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccc(NC(=O)C(C)C)cc2)c1,test_scaffolds
CN(CC(=O)NCC1CCC1)S(=O)(=O)c1cccnc1,test_scaffolds
O=C(NCCCn1cncn1)c1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(NCCCn1cncn1)c1ccc(Cl)cc1N1CCCC1=O,test_scaffolds
COCCNc1nc(-c2ccc(O)cc2O)cs1,test_scaffolds
CC(C)CN1C(=O)c2ccccc2NC1c1cccnc1,test_scaffolds
C=CCN1C(=O)c2ccccc2NC1c1cccnc1,test_scaffolds
O=C(c1cn(Cc2ccccc2)nn1)N1CCc2sccc2C1,test_scaffolds
Cc1cc(C(=O)N2CCCc3cc(OC(F)(F)F)ccc32)on1,test_scaffolds
C#Cc1cccc(NC(=O)CNS(=O)(=O)c2ccc(C)c(C)c2)c1,test_scaffolds
C#Cc1cccc(NC(=O)CNS(=O)(=O)c2cc(C)ccc2C)c1,test_scaffolds
C#Cc1cccc(NC(=O)CNS(=O)(=O)c2cccc(Cl)c2)c1,test_scaffolds
Cc1nn(C)c2ncc(C(=O)NC(c3ccccc3)C(C)(C)C)cc12,test_scaffolds
O=C(c1cnccn1)N1CCCC1c1ccc(F)cc1,test_scaffolds
CS(=O)(=O)c1ccccc1C(=O)NC(C1CC1)C1CC1,test_scaffolds
C#Cc1cccc(NC(=O)CNS(=O)(=O)c2ccccc2F)c1,test_scaffolds
C#Cc1cccc(NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)c1,test_scaffolds
C#Cc1cccc(NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)c1,test_scaffolds
COc1ccc(CC(=O)NCC(C(C)C)N2CCOCC2)cc1,test_scaffolds
CC(C)C(CNC(=O)Cc1ccc(Cl)cc1)N1CCOCC1,test_scaffolds
CC(C)C(CNC(=O)c1cc2ccccc2o1)N1CCOCC1,test_scaffolds
CCOc1ccccc1OCC(=O)N1CCCC(CC)C1,test_scaffolds
CCC1CCCN(C(=O)Cc2noc3ccccc23)C1,test_scaffolds
CCC(=O)N1CCC(C(=O)N2CC(C)OC(C)C2)CC1,test_scaffolds
CC1CN(C(=O)C2CCN(C(=O)CC(C)(C)C)CC2)CC(C)O1,test_scaffolds
CC1CN(C(=O)C2CCN(C(=O)C3CCC3)CC2)CC(C)O1,test_scaffolds
CC(NC(=O)c1cccs1)C(=O)OC1CCCC1,test_scaffolds
Cc1c(NC(=O)CCOc2ccccc2F)cccc1C(N)=O,test_scaffolds
Cc1cc(C(=O)N(Cc2ccc(C3CC3C)o2)C2CC2)no1,test_scaffolds
CC1CC1c1ccc(CN(C(=O)c2ccc(=O)[nH]c2)C2CC2)o1,test_scaffolds
Cn1nc(C(=O)OCc2ccc(Cl)cc2)ccc1=O,test_scaffolds
CC(OC(=O)c1ccc(=O)n(C)n1)c1ccc(Cl)cc1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)CCn2cncn2)cc1Cl,test_scaffolds
CCCn1nccc1NC(=O)Cn1nnc(-c2ccccc2)n1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2ccc(C#N)cc2)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2cc(-c3ccccc3)no2)CC1,test_scaffolds
COc1ccc(C(=O)Oc2cccc(C(=O)N(C)C)c2)cc1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)c2cccc(Cl)c2)c1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)c2ccc(F)cc2)c1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)c2ccccc2Cl)c1,test_scaffolds
COc1cccc(C(=O)Oc2cccc(C(=O)N(C)C)c2)c1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)c2cccc(OC(F)F)c2)c1,test_scaffolds
Cc1ccc(C(=O)Oc2cccc(C(=O)N(C)C)c2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Oc2cccc(C(=O)N(C)C)c2)cc1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)c2ccccc2)c1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)c2ccccc2F)c1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)c2ccc(F)cc2F)c1,test_scaffolds
CCOc1ccc(C(=O)Oc2cccc(C(=O)N(C)C)c2)cc1,test_scaffolds
Cc1ccccc1C(=O)Oc1cccc(C(=O)N(C)C)c1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)c2ccc(C#N)cc2)c1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Oc2cccc(C(=O)N(C)C)c2)c1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)c2cccc(C#N)c2)c1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)c2cc(F)cc(F)c2)c1,test_scaffolds
CCn1nnc2cc(C(=O)Oc3cccc(C(=O)N(C)C)c3)ccc21,test_scaffolds
COCc1ccc(C(=O)Oc2cccc(C(=O)N(C)C)c2)cc1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)c2ccc(F)c(F)c2)c1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)c2cc(F)ccc2F)c1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)c2ccc(-n3cccc3)cc2)c1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Oc2cccc(C(=O)N(C)C)c2)cc1,test_scaffolds
COCc1cccc(C(=O)Oc2cccc(C(=O)N(C)C)c2)c1,test_scaffolds
COc1cc(C(=O)Oc2cccc(C(=O)N(C)C)c2)ccc1C,test_scaffolds
Cc1ccc(C(=O)Oc2cccc(C(=O)N(C)C)c2)cc1F,test_scaffolds
CNC(=O)Nc1ccc(NC(=O)CCOc2ccccc2F)cc1,test_scaffolds
Cc1nn(C)c2sc(C(=O)Oc3cccc(C(=O)N(C)C)c3)cc12,test_scaffolds
O=C(NCC(F)(F)F)C(Cc1ccccc1)n1cnnn1,test_scaffolds
CNC(=O)Nc1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
Cc1cc(C)cc(OCCC(=O)Oc2cccc(C(=O)N(C)C)c2)c1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)CN(C)C(=O)c2ccccc2)c1,test_scaffolds
Cc1ccc(OCCC(=O)Oc2cccc(C(=O)N(C)C)c2)c(C)c1,test_scaffolds
Cc1cccc(C)c1OCCC(=O)Oc1cccc(C(=O)N(C)C)c1,test_scaffolds
CC1CCN(C(=O)C2CCCO2)C2CCCCC12,test_scaffolds
CC(OC(=O)c1ccc(=O)n(C)n1)c1ccccc1,test_scaffolds
CC(C)(C)NC(=O)CNC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
Cn1nc(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)ccc1=O,test_scaffolds
C=CCNC(=O)c1ccccc1NC(=O)CCn1cncn1,test_scaffolds
CC(NC(=O)C1(c2ccc(F)cc2)CCCC1)C(N)=O,test_scaffolds
CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1nncs1,test_scaffolds
CC1CN(C(C)(C)CNC(=O)Cc2ccc(F)cc2)CC(C)O1,test_scaffolds
CC1CN(C(C)(C)CNC(=O)CSc2ccccc2)CC(C)O1,test_scaffolds
CC1CN(C(C)(C)CNC(=O)C2CCCO2)CC(C)O1,test_scaffolds
COc1ccc(C(=O)Nc2cc(N3CCCC3=O)ccc2Cl)cc1,test_scaffolds
O=C(Nc1cc(N2CCCC2=O)ccc1Cl)c1cccnc1,test_scaffolds
O=C(Nc1cc(N2CCCC2=O)ccc1Cl)C1CCC1,test_scaffolds
Cc1nc(C)c(C(=O)Nc2cc(N3CCCC3=O)ccc2Cl)s1,test_scaffolds
Cc1ccc(C(=O)Nc2cc(N3CCCC3=O)ccc2Cl)cn1,test_scaffolds
Cc1cc(C(N)=O)ccc1NC(=O)C1COCCO1,test_scaffolds
COc1ccc(C(C)OC(=O)c2cccc(-n3cnnn3)c2)cc1F,test_scaffolds
Cc1nc(C2(NC(=O)c3ccc(=O)[nH]c3)CCCCC2)no1,test_scaffolds
Cc1ccc(C(=O)N2CCCC2c2ccccc2)s1,test_scaffolds
O=C(c1cccs1)N1CCCC1c1ccccc1,test_scaffolds
COc1ccc(OCCC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
COc1cccc(C2CCCN2C(=O)Cn2cnnn2)c1,test_scaffolds
COc1ccc(CC(=O)NC(C(N)=O)c2ccccc2)cc1F,test_scaffolds
O=C(c1cccs1)N1CCCC1c1ccc(F)cc1,test_scaffolds
CC(C)C(CNC(=O)Cc1cccs1)N1CCOCC1,test_scaffolds
CC(C)C(CNC(=O)Cc1c(F)cccc1Cl)N1CCOCC1,test_scaffolds
CC(C)C(CNC(=O)Cc1ccccc1F)N1CCOCC1,test_scaffolds
COc1cccc(CC(=O)NCC(C(C)C)N2CCOCC2)c1,test_scaffolds
Cc1c(C(=O)NCC(C(C)C)N2CCOCC2)oc2ccccc12,test_scaffolds
CC(C)C(CNC(=O)Cc1cccc(F)c1)N1CCOCC1,test_scaffolds
CC(C)C(CNC(=O)Cc1ccccc1Cl)N1CCOCC1,test_scaffolds
Cc1ccc(CC(=O)NCC(C(C)C)N2CCOCC2)cc1,test_scaffolds
CC(C)C(CNC(=O)c1cc(-c2ccco2)on1)N1CCOCC1,test_scaffolds
Cc1ccccc1SCC(=O)NCC(C(C)C)N1CCOCC1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1ccc(Cl)c(C(=O)N(C)C)c1,test_scaffolds
CCCCn1nccc1NC(=O)Cn1nnc(-c2ccccc2)n1,test_scaffolds
O=C(NCC1CCOC1)c1csc(-c2ccsc2)n1,test_scaffolds
O=C1CC(C(=O)NCC2CCOC2)c2ccccc2N1,test_scaffolds
COc1cc(C)ccc1Oc1ccc(NC(=O)c2cc(C)on2)cn1,test_scaffolds
COCCn1nc(C(=O)N2CCCCC2C)ccc1=O,test_scaffolds
N#CC1(C(=O)NCCN2CCOCC2)CCCC1,test_scaffolds
CCCN(CC1CC1)C(=O)c1n[nH]c2ccccc12,test_scaffolds
CC(=O)N1CCC(C(=O)N2CCC(C)c3ccccc32)CC1,test_scaffolds
Cc1cc(C(=O)N2CCC(C)c3ccccc32)on1,test_scaffolds
Cc1cc(C(=O)NCc2cccnc2OC2CCCC2)no1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2cc(C)on2)s1,test_scaffolds
COC(=O)C1CCN(C(=O)C(NC(C)=O)C2CCCC2)CC1,test_scaffolds
Cc1ccnc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)c1,test_scaffolds
CCCNC(=O)CNC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
CCCCCC(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
O=C(CN1CCN(C(=O)c2ccc(O)c(Cl)c2)CC1)NC1CC1,test_scaffolds
O=C(CN1CCN(C(=O)c2cc(Cl)ccc2O)CC1)NC1CC1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)Nc1cccc(-n2nnnc2C)c1,test_scaffolds
Cc1ccccc1OCC(=O)N1CCC(C(=O)N(C)C(C)C)CC1,test_scaffolds
O=C(Cn1cncn1)N1CCCC1c1ccc2c(c1)OCCCO2,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3cc(C)on3)CC2)cn1,test_scaffolds
COc1ccc(OC)c(C2CCCN2C(=O)CCn2cncn2)c1,test_scaffolds
CCOc1ccc(C2CCCN2C(=O)CCn2cncn2)cc1,test_scaffolds
Cc1nc(COc2ccc(C(=O)N3CCCC(C(N)=O)C3)cc2)no1,test_scaffolds
CC1CC1c1ccc(CN(C)C(=O)C2CCCN2S(C)(=O)=O)o1,test_scaffolds
Cc1cccc(OCCCNC(=O)c2c(C)nn(C)c2C)c1,test_scaffolds
O=C(C1CC(=O)N(C2CC2)C1)N1CCC(OCc2ccccc2)CC1,test_scaffolds
O=C(N1CCC(OCc2ccccc2)CC1)C1(c2ccccc2)CCC1,test_scaffolds
CN(CCNC(=O)CCC(=O)N1CCOCC1)c1ccccc1,test_scaffolds
CCC1c2ccsc2CCN1C(=O)CCn1cncn1,test_scaffolds
CC(=O)NC(C(=O)N1CCC(NS(C)(=O)=O)CC1)C1CCCC1,test_scaffolds
CCC1c2ccsc2CCN1C(=O)c1occc1C,test_scaffolds
Cc1cc(NC(=O)C2CCN(C(=O)C3CCCC3)CC2)no1,test_scaffolds
Cc1cc(NC(=O)C2CCN(C(=O)c3cc(C)on3)CC2)no1,test_scaffolds
Cc1cnc2c(S(=O)(=O)NCc3cccc(C#N)c3)cccc2c1,test_scaffolds
Cc1c(C(=O)NCC2(c3ccccc3)CC2)cnn1C,test_scaffolds
CN(C)C(=O)C1CCCN1C(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
COc1cccc(C2CCCN2C(=O)CCn2cncn2)c1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2ccc(O)c(Cl)c2)c1,test_scaffolds
Cc1cc(C(=O)NCC(=O)N2CCCC2)c(C)n1C(C)C,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)N(Cc1ccccc1)C(C)C,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
C#Cc1cccc(NC(=O)c2cccc3c2OCCO3)c1,test_scaffolds
CC(Oc1ccccc1)C(=O)NC(C1CC1)C1CC1,test_scaffolds
NC(=O)Nc1ccc(C(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
Nc1ccc(-c2nnnn2Cc2ccc(Cl)cc2)cc1,test_scaffolds
COc1ccc(Cn2nnnc2-c2ccc(N)cc2)cc1,test_scaffolds
COc1ccccc1Cn1nnnc1-c1ccc(N)cc1,test_scaffolds
Nc1ccc(-c2nnnn2Cc2ccccc2)cc1,test_scaffolds
CC(c1ccccc1)n1nnnc1-c1ccc(N)cc1,test_scaffolds
Nc1ccc(-c2nnnn2Cc2ccccc2F)cc1,test_scaffolds
Cc1ccc(Cn2nnnc2-c2ccc(N)cc2)cc1,test_scaffolds
Nc1ccc(-c2nnnn2Cc2ccc(F)cc2)cc1,test_scaffolds
Nc1cccc(-c2nnnn2Cc2ccc(Cl)cc2)c1,test_scaffolds
COc1ccc(Cn2nnnc2-c2cccc(N)c2)cc1,test_scaffolds
COc1ccccc1Cn1nnnc1-c1cccc(N)c1,test_scaffolds
Nc1cccc(-c2nnnn2Cc2ccccc2)c1,test_scaffolds
CC(c1ccccc1)n1nnnc1-c1cccc(N)c1,test_scaffolds
Nc1cccc(-c2nnnn2Cc2ccccc2F)c1,test_scaffolds
Cc1ccc(Cn2nnnc2-c2cccc(N)c2)cc1,test_scaffolds
Nc1cccc(-c2nnnn2Cc2ccc(F)cc2)c1,test_scaffolds
COc1ccc(-c2nnnn2Cc2ccccc2)cc1N,test_scaffolds
Cc1ccc(-c2nnnn2Cc2ccccc2)cc1N,test_scaffolds
Cc1ccc(-c2nnnn2C(C)c2ccccc2)cc1N,test_scaffolds
Cc1ccc(-c2nnnn2Cc2ccccc2F)cc1N,test_scaffolds
Cc1ccc(Cn2nnnc2-c2ccc(C)c(N)c2)cc1,test_scaffolds
COc1ccc(-c2nnnn2C2CCCC2)cc1N,test_scaffolds
Cc1ccc(-c2nnnn2Cc2ccc(F)cc2)cc1N,test_scaffolds
O=C(NC1CCOc2ccccc21)c1cccc2[nH]ncc12,test_scaffolds
CC(NC(=O)Cn1cccnc1=O)c1nc2ccccc2[nH]1,test_scaffolds
COc1ccc(-c2noc(CCC(=O)N3CCNC(=O)C3)n2)cc1,test_scaffolds
Cc1noc(C)c1COc1ccccc1C(=O)N1CCNC(=O)C1,test_scaffolds
O=C(c1ccc(O)c(Cl)c1)N1CCCC1c1ccc(F)cc1,test_scaffolds
CC(C)C(CNC(=O)C1CCCC1)N1CCOCC1,test_scaffolds
CC(C)C(CNC(=O)C1CC=CCC1)N1CCOCC1,test_scaffolds
CC(C)C(CNC(=O)CCc1ccco1)N1CCOCC1,test_scaffolds
CC(C)CC(CNC(=O)C1CCCO1)N1CCOCC1,test_scaffolds
CC1CN(CCNC(=O)C2CCCO2)CC(C)O1,test_scaffolds
CN(C)C(=O)CN(C)C(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
NC(=O)NCC(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
O=C(NCC1(c2ccccc2)CCC1)C1COc2ccccc2O1,test_scaffolds
O=C(c1c(F)cccc1Cl)N1CCN(Cc2cccnc2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3cccnc3)CC2)no1,test_scaffolds
Cc1ccc(-c2nnn(CC(=O)NCC3(c4ccccc4)CC3)n2)cc1,test_scaffolds
O=C(c1cc(Cl)ccc1-n1cnnn1)N1CCC2(CC1)OCCO2,test_scaffolds
CN(CCc1ccccc1)C(=O)CNS(=O)(=O)c1cccs1,test_scaffolds
CN(CCc1ccccc1)C(=O)c1cc(Cl)ccc1-n1cnnn1,test_scaffolds
COc1ccc(C(C)NC(=O)C2CCCN(C(N)=O)C2)c(OC)c1,test_scaffolds
CC(c1cccc(Cl)c1)N(C)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
CC(c1ccccc1Cl)N(C)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
CCN(Cc1cccc(Cl)c1)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
CSc1nc(C2CC2)cc(C(=O)N2CCN(C(C)C)CC2)c1C#N,test_scaffolds
NC(=O)N1CCCC(C(=O)NCc2cccc(F)c2)C1,test_scaffolds
COc1ccc(CNC(=O)C2CCCN(C(N)=O)C2)c(OC)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)C2CCCN(C(N)=O)C2)cc1,test_scaffolds
COc1cc(CNC(=O)C2CCCN(C(N)=O)C2)cc(OC)c1,test_scaffolds
Cc1ccc(CNC(=O)C2CCCN(C(N)=O)C2)c(C)c1,test_scaffolds
COc1cccc(CNC(=O)C2CCCN(C(N)=O)C2)c1OC,test_scaffolds
CC(c1ccccc1F)N(C)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
CC(NC(=O)C1CCCN(C(N)=O)C1)c1ccc(C(C)(C)C)cc1,test_scaffolds
Cc1cc(C)c(CNC(=O)C2CCCN(C(N)=O)C2)c(C)c1,test_scaffolds
CCC(NC(=O)C1CCCN(C(N)=O)C1)c1cccc(Cl)c1,test_scaffolds
CC(c1cc(F)ccc1F)N(C)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
CCN(Cc1ccccc1C)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
CCCN(Cc1ccc(C#N)cc1)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCCCC1CNS(C)(=O)=O,test_scaffolds
CCc1ccc(C(=O)N2CCCCC2CNS(C)(=O)=O)o1,test_scaffolds
CC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(NC(N)=O)cc2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)C(C)NC(=O)Nc2ccccc2)s1,test_scaffolds
COc1cc(C(=O)Nc2nnc(CC(C)C)s2)ccc1OC(C)C,test_scaffolds
CCn1cnnc1-c1cccc(NC(=O)c2cc(C)n(CC)c2C)c1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(CC(C)C)s2)c1OC,test_scaffolds
Cc1ccc(C(=O)Nc2nnc(CC(C)C)s2)c(C)c1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(F)cc2Cl)s1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Nc2nnc(CC(C)C)s2)c1,test_scaffolds
CCC(C)C(NC(=O)c1ccccc1)C(=O)NC(C)c1ccncc1,test_scaffolds
CC(NC(=O)c1ccccc1)C(=O)NC(C)c1ccncc1,test_scaffolds
CC(NC(=O)C(NC(=O)c1ccccc1F)C(C)C)c1ccncc1,test_scaffolds
Cc1cccc(C(=O)NC(C(=O)NC(C)c2ccncc2)C(C)C)c1,test_scaffolds
Cc1ccccc1C(=O)NC(C(=O)NC(C)c1ccncc1)C(C)C,test_scaffolds
COc1ccccc1N1CC(C(=O)NC(C)c2ccncc2)CC1=O,test_scaffolds
CC(NC(=O)CCC(=O)c1ccc(Cl)cc1)c1ccncc1,test_scaffolds
CC(NC(=O)C(NC(=O)c1ccccc1)C(C)C)c1ccncc1,test_scaffolds
CC(C)N(Cc1nnc(-c2ccccc2)o1)C(=O)Cc1cccs1,test_scaffolds
CN(Cc1ccc2c(c1)OCCO2)C(=O)CC1CCCCC1,test_scaffolds
CN(Cc1ccc2c(c1)OCCO2)C(=O)CCC(=O)c1ccccc1,test_scaffolds
CC(=O)NC(CC(=O)Nc1cnn(C)c1)c1ccc(Cl)cc1,test_scaffolds
COC(=O)C(C)(C)NC(=O)c1cnc2ccccn2c1=O,test_scaffolds
Cc1noc(-c2ccc(C(=O)N(C)C3CC3)cc2)n1,test_scaffolds
CCn1c(C)cc(C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1C,test_scaffolds
CC(C)(C)CCNC(=O)Cc1cccc2cccnc12,test_scaffolds
CC(NC(=O)Cn1nc(-c2ccccc2)oc1=O)C1CCCO1,test_scaffolds
O=C(CSc1nnnn1C1CC1)NCc1nnc2n1CCCCC2,test_scaffolds
COCCOCC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCC(CC)C(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)NCC#Cc1ccccc1,test_scaffolds
Cc1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)no1,test_scaffolds
COc1ccc(C2CCCN2C(=O)Cn2cnnn2)cc1OC,test_scaffolds
COc1ccc(C2CCCN2C(=O)CN2CCCC2=O)cc1OC,test_scaffolds
CC(C)c1ccccc1NC(=O)CNC(=O)COc1ccccc1,test_scaffolds
CCc1nnc(NC(=O)c2cc(S(N)(=O)=O)ccc2Cl)s1,test_scaffolds
CCCn1nc(C(=O)N2CCCC(NS(C)(=O)=O)C2)ccc1=O,test_scaffolds
O=C(Cc1cccs1)NCc1ccnc(OC2CCCC2)c1,test_scaffolds
Cc1c(C(=O)N(C)CCCOc2ccc(F)cc2)cnn1C,test_scaffolds
CS(=O)c1ccc(C(=O)N2CCC(NC(=O)C3CC3)CC2)cc1,test_scaffolds
Cc1nc2ccccc2n1CC(=O)NC(c1ccccc1)C1CC1,test_scaffolds
COc1cccc(OCC(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
Cc1ccc(C(C)C)cc1OC(C)C(=O)N1CCCC(C(N)=O)C1,test_scaffolds
Cn1ccc(COc2ccc(-c3nnco3)cc2)cc1=O,test_scaffolds
O=C(Nc1nc(-c2ccccc2)ns1)C1CCC1,test_scaffolds
Cc1nc(-c2ccncc2)[nH]c(=O)c1CC(=O)NCc1ccco1,test_scaffolds
Cc1c(C(=O)N(CC(N)=O)C2CCCC2)cnn1-c1ccccc1,test_scaffolds
NC(=O)CN(C(=O)c1ccc(N2CCOCC2)nc1)C1CCCC1,test_scaffolds
Cc1csc(CCNc2nnnn2-c2ccccc2)n1,test_scaffolds
CCc1cc2c(N3CCCC(c4nncn4C)C3)ncnc2s1,test_scaffolds
Cc1nnc(N(C)Cc2c(C)noc2C)c(C#N)c1C,test_scaffolds
Cn1c(NCC(O)c2ccc(F)c(F)c2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
Cn1c(NCC(O)c2ccc(F)cc2F)c(C#N)c(=O)n(C)c1=O,test_scaffolds
COC(=O)c1cc(S(N)(=O)=O)ccc1NCC1CCC1,test_scaffolds
COC(=O)C(C#N)c1nc2ccccc2nc1NCC1CCC1,test_scaffolds
COc1ccc(C(O)CNc2nccc(C(F)(F)F)n2)cc1,test_scaffolds
COc1ccc(C(O)CNc2c(C#N)c(=O)n(C)c(=O)n2C)cc1,test_scaffolds
CCc1nc(CSc2nnc(C)n2-c2ccccc2C)cs1,test_scaffolds
N#Cc1cccc(CNc2nccc(C(F)(F)F)n2)c1,test_scaffolds
Cc1ccsc1C(=O)NCCNc1cccc(F)c1C#N,test_scaffolds
O=C(CNC(=O)c1c[nH]c2ccccc2c1=O)Nc1cccnc1,test_scaffolds
CC(C)(C#N)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)C(C)(C)C#N)CC1,test_scaffolds
CC(C)(C#N)C(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
Cc1nnc(NCCNC(=O)c2ccccc2Cl)c(C#N)c1C,test_scaffolds
COc1ccccc1C(O)CNc1nccc(C(F)(F)F)n1,test_scaffolds
COc1ccccc1C(O)CNc1c(C#N)c(=O)n(C)c(=O)n1C,test_scaffolds
O=C(CNc1ncnc2c(Br)cccc12)N1CCCC1,test_scaffolds
CC(C)c1nc(COn2nnc3ccc(Cl)cc32)cs1,test_scaffolds
COc1ccc(C(C)Nc2ncccn2)c(OC)c1,test_scaffolds
CC(=O)Nc1ccc(OCCOc2cccc(F)c2)cc1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(C)C(=O)NC3CCCCC3)CC2)on1,test_scaffolds
Cn1ccc(CN2CCN(c3ccccc3)CC2)cc1=O,test_scaffolds
Cn1ccc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O,test_scaffolds
CNC(=O)c1cccc(OCC(=O)N2CC(C)CC(C)C2)c1,test_scaffolds
CNC(=O)c1cccc(OCCOc2ccc(OC)cc2)c1,test_scaffolds
CNC(=O)c1cccc(OCc2coc(-c3ccc(OC)cc3)n2)c1,test_scaffolds
CNC(=O)c1cccc(OCc2coc(-c3cccc(F)c3)n2)c1,test_scaffolds
CNC(=O)c1cccc(OCC(=O)N2CCCCC2C)c1,test_scaffolds
Cc1cccc(N2CCN(Cc3ccn(C)c(=O)c3)CC2)c1,test_scaffolds
COc1ccc(OCCOc2cccc(C(N)=O)c2)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2cccc(C(N)=O)c2)c1C,test_scaffolds
COc1ccc(-c2nc(COc3cccc(C(N)=O)c3)co2)cc1,test_scaffolds
NC(=O)c1cccc(OCc2coc(-c3cccc(F)c3)n2)c1,test_scaffolds
NC(=O)c1cccc(OCCOc2ccccc2F)c1,test_scaffolds
CN(C)C(=O)c1ccc(OCc2coc(-c3ccccc3)n2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(OCc2coc(-c3cccc(F)c3)n2)cc1,test_scaffolds
Cc1cc(C2CCCN2C(=O)NCc2ccc(F)cc2)on1,test_scaffolds
Cc1cc(C2CCCN2C(=O)NCc2ccccc2)on1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(C#N)cc2)cs1,test_scaffolds
CNC(=O)c1ccccc1OCCOc1ccc(OC)cc1,test_scaffolds
CNC(=O)c1ccccc1OCC(=O)c1[nH]c(C)c(C(=O)OC)c1C,test_scaffolds
CNC(=O)c1ccccc1OCC(=O)NC(C1CC1)C1CC1,test_scaffolds
CNC(=O)c1ccccc1OCC(=O)N1CCCCC1,test_scaffolds
Cc1nccc(-c2cccc(NCc3cc(C)on3)c2)n1,test_scaffolds
Cc1ccc(C(C)C)c(OC(C)C(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
Cc1cc(OC(C)C(=O)N2CCCC(C(N)=O)C2)ccc1C(C)C,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)Nc1cc(Cl)ccc1F,test_scaffolds
Cc1nc(CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cs1,test_scaffolds
Cc1nnc(CNC(=O)Cn2c(=O)n(C)c3ccccc32)o1,test_scaffolds
CC(NC(=O)c1nc(N2CCOCC2)ncc1Cl)c1ccncc1,test_scaffolds
CC(C)(C#N)C(=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
CC(C)(C#N)C(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CC(C)(C#N)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CC(C)(C#N)C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
COc1ccc(CN2CCN(C(=O)C(C)(C)C#N)CC2)cc1,test_scaffolds
CCOc1ccc(CN2CCN(C(=O)C(C)(C)C#N)CC2)cc1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)c1sccc1Br,test_scaffolds
Cc1nnc(SCc2c(Cl)ccc3cccnc23)n1N,test_scaffolds
c1ncn(CCCSc2nnc3n2CCCCC3)n1,test_scaffolds
Cc1cc(CN(C)Cc2ncc(-c3cccc(Cl)c3)o2)no1,test_scaffolds
Cc1noc(C)c1CN(C)Cc1cc(-c2cccs2)on1,test_scaffolds
CC1CC(N2CCN(c3cccc(F)c3C#N)CC2)C(=O)O1,test_scaffolds
Cc1ccnc2nc(C(=O)N3CCCCC3C)nn12,test_scaffolds
CN(C(=O)CCC(=O)c1ccccc1)C1CCCCC1,test_scaffolds
O=C(CSc1ncn[nH]1)NCC#Cc1ccccc1,test_scaffolds
Nc1cc(F)c(Sc2ncnc3nc[nH]c23)c(F)c1,test_scaffolds
N#CCCN1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
Cc1nnc(SCC(=O)NC2CCCCNC2=O)s1,test_scaffolds
Cn1c(SCc2c(Cl)ccc3cccnc23)n[nH]c1=O,test_scaffolds
CCc1cc2c(=O)n(CC(=O)Nc3nc(C)c(C)s3)cnc2s1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(CSc2nncc3ccccc23)o1,test_scaffolds
Cc1nnc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)o1,test_scaffolds
CC(C)(C)c1nnc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)o1,test_scaffolds
Cc1cccc(S(=O)(=O)NCCNc2cnccn2)c1,test_scaffolds
CC(C)c1ccc(OC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1,test_scaffolds
Cc1ccnc2nc(C(=O)Oc3cc(Cl)cc(Cl)c3)nn12,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3cc(Cl)cc(Cl)c3)nc2n1,test_scaffolds
C=CCc1ccc(OC(=O)c2cccc(S(C)(=O)=O)c2)c(OC)c1,test_scaffolds
C=CCc1ccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)c(OC)c1,test_scaffolds
C=CCc1ccc(OC(=O)c2ccc(NC(C)=O)cc2)c(OC)c1,test_scaffolds
C=CCc1ccc(OC(=O)c2nc3nc(C)cc(C)n3n2)c(OC)c1,test_scaffolds
C=CCc1ccc(OC(=O)c2nc3nccc(C)n3n2)c(OC)c1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1ccc(NC(N)=O)cc1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1cc(S(C)(=O)=O)ccc1C,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1cccc(NC(N)=O)c1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1ccc(CNC(N)=O)cc1,test_scaffolds
CC(=O)Nc1cccc(C(=O)N2CCCc3cc(C)ccc32)c1,test_scaffolds
CCc1ccc(C(C)NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1,test_scaffolds
Cc1ccccc1C(C)NC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
Cc1cc(C)c(NC(=O)c2cccc(NC(=O)C3CC3)c2)c(C)c1,test_scaffolds
COc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2)cc1,test_scaffolds
O=C(CCOc1ccccc1F)Nc1cccc(F)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CC(NS(=O)(=O)N1CCOCC1)c1ccc(C#N)cc1,test_scaffolds
CCC(NS(=O)(=O)N1CCOCC1)c1ccccc1OC,test_scaffolds
O=S(=O)(NCCc1cccc2ccccc12)N1CCOCC1,test_scaffolds
Cn1c(SCC2CCOC2)nnc1N1CCOCC1,test_scaffolds
COc1cc2nc(-c3ccccn3)[nH]c2cc1OC,test_scaffolds
Cc1ccc(SCC(=O)Nc2nccs2)nc1,test_scaffolds
Cc1ccc(SCc2nc3ccc(Cl)cc3c(=O)[nH]2)nc1,test_scaffolds
COc1cc2nc(CSc3ccc(C)cn3)[nH]c(=O)c2cc1OC,test_scaffolds
Cc1ccc(SCC(=O)C(C#N)c2nc(C)cs2)nc1,test_scaffolds
CC(=O)Nc1cc(C(=O)N2CCCc3ccccc32)ccc1C,test_scaffolds
O=C(Cc1ccccc1Cl)NC1c2ccccc2CC1O,test_scaffolds
O=C(Cc1cccs1)NC1c2ccccc2CC1O,test_scaffolds
O=C(CCn1cncn1)NC1c2ccccc2CC1O,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2c(C)cc(C)cc2C)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)Cn1ccc2cc(OC)ccc21,test_scaffolds
CCCCCCS(=O)(=O)c1nc2cc(N)ccc2o1,test_scaffolds
CC1CCCN(C(=O)c2cncc(C(=O)N3CCCC(C)C3)c2)C1,test_scaffolds
COc1ccccc1OC(=O)c1ccc(C)c(NC(C)=O)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)C2CCN(c3ncccn3)CC2)c1,test_scaffolds
O=C(NCc1ccccn1)c1cncc(C(=O)NCc2ccccn2)c1,test_scaffolds
COc1ccc(OC(=O)c2ccc(C)c(NC(C)=O)c2)cc1,test_scaffolds
O=C(CCNC(=O)c1ccncc1)NCc1ccncc1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2ccc(C#N)cc2)c1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2ccc(F)c(F)c2F)c1,test_scaffolds
O=C(Nc1cccc(Oc2ccccc2)c1)c1cc[nH]n1,test_scaffolds
Cc1nnc(SCCOc2cccc(Br)c2)s1,test_scaffolds
NC(=O)C1CCN(C(=O)C2CCN(c3ncccn3)CC2)CC1,test_scaffolds
CC(NC(=O)c1cccn1C)c1ccc(Br)cc1,test_scaffolds
CC1CC1C(=O)N(C)Cc1ccccc1Br,test_scaffolds
O=C(NC1CCCC1)c1cncc(C(=O)NC2CCCC2)c1,test_scaffolds
CC1CCN(C(=O)c2cncc(C(=O)N3CCC(C)CC3)c2)CC1,test_scaffolds
COc1ccc(C(O)CNCc2c[nH]nc2-c2ccc(F)cc2)cc1,test_scaffolds
Cc1nnc(SCC(=O)NCC2(c3ccccc3)CCCC2)s1,test_scaffolds
CC(=O)N1CCN(Cc2ccc(Br)cc2F)CC1,test_scaffolds
O=C(COc1ccc(-n2cnnn2)cc1)NCC1(c2ccccc2)CC1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cncc(Br)c2)o1,test_scaffolds
Cc1cc(C)nc(NC(=O)c2cncc(Br)c2)n1,test_scaffolds
CN(Cc1ccccc1Br)C(=O)c1ccc[nH]1,test_scaffolds
COC(=O)c1cccc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)n1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(CC#N)c2)s1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2c(C)cccc2C)c1,test_scaffolds
CCOc1ccccc1OC(=O)c1ccc(C)c(NC(C)=O)c1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2ccccc2C(C)=O)c1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cccc(CC#N)c2)s1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccc(C)c(NC(C)=O)c2)cc1,test_scaffolds
Cc1nnc(NC(=O)c2cccc(CC#N)c2)s1,test_scaffolds
CC(=O)Nc1cc(C(=O)Oc2cccc(C(C)=O)c2)ccc1C,test_scaffolds
O=C(COc1ccc(Cl)c2cccnc12)NCC1CC1,test_scaffolds
COC(=O)c1cccc(C(=O)NCC2COc3ccccc3O2)c1,test_scaffolds
COC(=O)C1CCN(C(=O)C(C)Oc2ccc(C)cc2)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2c(C)cccc2C)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)CCNC(=O)c2ccco2)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)C2(C)CC2(Cl)Cl)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)CCC(=O)c2cccs2)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1,test_scaffolds
O=C(NCC(F)(F)F)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
CC(C)Cc1noc(CSc2nnc(N)n2C)n1,test_scaffolds
CC(NC(=O)c1ccc[nH]1)c1cccc(Br)c1,test_scaffolds
O=C(NCc1cccc(Br)c1)C1CC1,test_scaffolds
CC1CC1C(=O)NCc1cccc(Br)c1,test_scaffolds
O=C(NCc1ccccc1Br)c1ccc[nH]1,test_scaffolds
CC(Cc1cccs1)NC(=O)c1cncc(Br)c1,test_scaffolds
Cc1cc(Br)ccc1NC(=O)C(C)N1CCOCC1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2ccc(C)cc2F)CC1,test_scaffolds
CSc1ccc(NC(=O)C(C)N2CCN(C(C)=O)CC2)cc1,test_scaffolds
Cc1nnc(N(C)Cc2cc(Br)cs2)c(C#N)c1C,test_scaffolds
Cc1noc(COC(=O)c2sc(Cc3ccc(F)cc3)nc2C)n1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1ccc(C#N)cc1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1cccc(C#N)c1,test_scaffolds
COCCN(C(C)C1CC1)S(=O)(=O)c1cccc(C#N)c1,test_scaffolds
COCCN(C(C)C1CC1)S(=O)(=O)c1ccc(C#N)cc1,test_scaffolds
CN(CCc1ccccn1)C(=O)c1sccc1N,test_scaffolds
CN(Cc1ccc(Cl)cc1)C(=O)c1cc(N)c[nH]1,test_scaffolds
CN(Cc1ccc(Cl)cc1)C(=O)c1cc(N)cn1C,test_scaffolds
CN(Cc1ccc(Cl)cc1Cl)C(=O)c1cc(N)c[nH]1,test_scaffolds
Nc1ccccc1CC(=O)N(CCO)C1CCCC1,test_scaffolds
N#CCCN(Cc1ccco1)C(=O)c1cncc(Br)c1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1cn(C)nc1N,test_scaffolds
COc1ccc(O)c(C(=O)N(C)Cc2ccoc2)c1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)CCOc1ccc(Cl)cc1,test_scaffolds
COC(=O)CCN(C)C(=O)c1cc2c(s1)CCC2,test_scaffolds
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)c(F)c1,test_scaffolds
NS(=O)(=O)c1ccc(S(=O)(=O)NCC2CC2)c(F)c1,test_scaffolds
CNC(=O)COC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CC(C)NC(=O)COC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
COCCOC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
Cc1noc(COC(=O)c2sc(Cc3ccccc3)nc2C)n1,test_scaffolds
Cc1noc(COC(=O)c2cccc(OCc3cccs3)c2)n1,test_scaffolds
CNC(=O)COC(=O)c1csc(-c2ccc(C)o2)n1,test_scaffolds
Cc1ccc(-c2nc(C(=O)OCC(=O)NC(C)C)cs2)o1,test_scaffolds
CCCN(CC(=O)OC)C(=O)c1cc2c(s1)CCC2,test_scaffolds
CCN(Cc1cccc2cccnc12)CC(C)C#N,test_scaffolds
O=C(c1cc(Br)c[nH]1)N1CCOC2CCCC21,test_scaffolds
Cn1cc(Br)cc1C(=O)N1CCOC2CCCC21,test_scaffolds
O=S(=O)(c1cn[nH]c1)N1CCOC2CCCC21,test_scaffolds
CNC(=O)COC(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)OCC(=O)NC(C)C)s2)o1,test_scaffolds
Fc1ccc(CN2CCOC3CCCC32)cc1Br,test_scaffolds
Fc1cc(Br)ccc1CN1CCOC2CCCC21,test_scaffolds
Brc1ccccc1CN1CCOC2CCCC21,test_scaffolds
COc1ccc(Br)cc1CN1CCOC2CCCC21,test_scaffolds
Brc1ccc(CN2CCOC3CCCC32)cc1,test_scaffolds
N#Cc1ccc(CN2CCOC3CCCC32)c(F)c1,test_scaffolds
N#Cc1ccc(F)c(CN2CCOC3CCCC32)c1,test_scaffolds
COc1ccc(CN2CCOC3CCCC32)cc1Br,test_scaffolds
Brc1cccc(CN2CCOC3CCCC32)c1,test_scaffolds
Fc1ccc(CN2CCOC3CCCC32)c(Br)c1,test_scaffolds
CN(Cc1ccccc1Br)C(=O)Cc1ccc(O)cc1,test_scaffolds
CN(Cc1ccc(Br)cc1)C(=O)Cc1ccc(O)cc1,test_scaffolds
CCN(CC(C)C#N)C(=O)c1ccc2ccccc2n1,test_scaffolds
CCN(CC(C)C#N)C(=O)c1cc2c(s1)CCC2,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)N(Cc1ccccn1)C1CC1,test_scaffolds
CCN(CC(=O)OC)C(=O)c1cc2c(s1)CCC2,test_scaffolds
O=C(NC1CCCC1)N1CCN(Cc2cccc3cccnc23)CC1,test_scaffolds
COc1ccccc1CNC(=O)NCc1ccc(C(=O)N(C)C)cc1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCCc2ccccc2)ccc1F,test_scaffolds
COc1cccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCCOc2cccc(C)c2)ccc1F,test_scaffolds
CCOC(=O)CN(C(=O)Oc1ccccc1)C1CC1,test_scaffolds
CCOC(=O)CN(C1CC1)S(=O)(=O)N1CCOCC1,test_scaffolds
CCOC(=O)CN(C1CC1)S(=O)(=O)N1CCCCC1,test_scaffolds
CCOC(=O)CN(C1CC1)S(=O)(=O)N1CC(C)CC(C)C1,test_scaffolds
N#CCCN(C1CC1)S(=O)(=O)N1CCOCC1,test_scaffolds
N#CCCN(C1CC1)S(=O)(=O)N1CCCCC1,test_scaffolds
CC1CCN(S(=O)(=O)N(CCC#N)C2CC2)CC1,test_scaffolds
CC1CCCN(S(=O)(=O)N(CCC#N)C2CC2)C1,test_scaffolds
CC1CCCCN1S(=O)(=O)N(CCC#N)C1CC1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N=c2[nH]c(C)c(C)s2)cc1,test_scaffolds
CCOC(=O)CN(C(=O)Cn1cncn1)C1CC1,test_scaffolds
CCOC(=O)CN(C(=O)c1ccsc1)C1CC1,test_scaffolds
CCOC(=O)CN(C(=O)c1cc(C)sc1C)C1CC1,test_scaffolds
CCOC(=O)CN(C(=O)c1cc(C)no1)C1CC1,test_scaffolds
CCOC(=O)CN(C(=O)C(C)n1cncn1)C1CC1,test_scaffolds
COc1ccccc1CNC(=O)NCc1cccc(C#N)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(C#N)c2)cc1OC,test_scaffolds
CC1CN(S(=O)(=O)CCNC(=O)Nc2cccnc2)CC(C)O1,test_scaffolds
COc1ccc(CNC(=O)NC(C)c2ccc(OC)cc2OC)cc1,test_scaffolds
CC(NC(=O)N1CCOCC1)c1ccc2c(c1)OCCCO2,test_scaffolds
N#Cc1cccc(CNC(=O)NCc2ccccc2OC(F)(F)F)c1,test_scaffolds
CC(NC(=O)NCc1cccc(C#N)c1)c1ccccc1,test_scaffolds
COc1ccc(OC)c(C(C)NC(=O)NCc2cccc(C#N)c2)c1,test_scaffolds
O=C(Cc1nc2ncccn2n1)Oc1ccc2oc3c(c2c1)CCCC3,test_scaffolds
COC(=O)C(C)NC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
COC(=O)C(C)NC(=O)c1cccc2ncccc12,test_scaffolds
COC(=O)c1cc(NCCn2cccn2)ccc1N,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1cccc(S(N)(=O)=O)c1,test_scaffolds
CC(NC(=O)NCc1cccc(C#N)c1)c1ccc(OC(F)F)cc1,test_scaffolds
N#Cc1cccc(CNC(=O)NCCc2cn3ccccc3n2)c1,test_scaffolds
CCN(Cc1ccccc1C)C(=O)NCc1ccc(C(=O)NC)cc1,test_scaffolds
N#Cc1cccc(CNC(=O)NCc2cccc(F)c2)c1,test_scaffolds
COCc1ccc(CNC(=O)NCc2cccc(C#N)c2)cc1,test_scaffolds
Cc1nn(C)c(C)c1NC(c1cccs1)C1CC1,test_scaffolds
NC(=O)Cn1cc(NC(c2cccs2)C2CC2)cn1,test_scaffolds
COCCn1cc(NC(c2cccs2)C2CC2)cn1,test_scaffolds
c1cncc(CCNC(c2cccs2)C2CC2)c1,test_scaffolds
CC(NS(=O)(=O)N1CCOCC1)c1ccc(Br)cc1,test_scaffolds
COC(=O)C(C)NC(=O)c1cnc2ccccn2c1=O,test_scaffolds
COc1cccc(C(=O)NC(C2CC2)C2CC2)c1O,test_scaffolds
COC(=O)C(C)NS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
CN(CC1CCCCC1)S(=O)(=O)c1ccccc1C#N,test_scaffolds
CC(NC(=O)N(C)Cc1cnn(C)c1)c1ccc2c(c1)OCCCO2,test_scaffolds
O=C(c1cc[nH]n1)N(Cc1ccccc1)Cc1ccco1,test_scaffolds
Cc1ccsc1CN(C)C(=O)C(C)n1cnc2ccccc21,test_scaffolds
O=C(Nc1cc(Cl)ccc1F)C1CCN(c2ncccn2)CC1,test_scaffolds
Cn1c(N)nnc1SCC(=O)NCCc1ccccc1,test_scaffolds
Cn1c(N)nnc1SCC(=O)NCCc1ccc(F)cc1,test_scaffolds
Cn1c(N)nnc1SCC(=O)NCCC1=CCCCC1,test_scaffolds
Cn1c(N)nnc1SCc1nnnn1-c1ccccc1,test_scaffolds
O=S(=O)(NCCc1ccccn1)c1sccc1Br,test_scaffolds
CCOc1cc(C#N)ccc1OCc1noc(C)n1,test_scaffolds
Cc1cc(NC(=O)CCc2nc(C(C)(C)C)no2)no1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)N(C)CC(=O)N(C)C)s2)o1,test_scaffolds
CC(=O)c1cccc(OC(C)C(=O)N2CCC(C)CC2)c1,test_scaffolds
C#CCOC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1,test_scaffolds
C#CCOC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(C)(C)c1noc(CCC(=O)Nc2ccc(-c3cc[nH]n3)cc2)n1,test_scaffolds
CN(Cc1csc(C#CCO)c1)C(=O)c1ccco1,test_scaffolds
COc1ccc(CN2CCN(C(=O)C3CCCO3)CC2)cc1F,test_scaffolds
CC(c1ccccc1Cl)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)N(C)C3CC3)s2)o1,test_scaffolds
O=C(CNc1ccc(-c2ccccc2)cc1)NCC(=O)N1CCCC1,test_scaffolds
Cc1ccc(C)c(CN2CCN(C(=O)C3CCCO3)CC2)c1,test_scaffolds
CC(C)c1ccc(CN2CCN(C(=O)C3CCCO3)CC2)cc1,test_scaffolds
CC(Cn1cccn1)NC(=O)COc1ccc(Cl)cc1Cl,test_scaffolds
C#CCOC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
COc1cccc(OCC(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
Cc1csc(=O)n1CCC(=O)NC(C)Cn1cccn1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2cccc(C#N)c2)C1,test_scaffolds
Cc1nc(C)c(CC(=O)NCC2CCOC2)c(=O)[nH]1,test_scaffolds
Cn1c(N)nnc1SCc1cccc2cccnc12,test_scaffolds
CCc1nc(COc2ccccc2Br)no1,test_scaffolds
O=S(=O)(NCCc1ccsc1)c1cn[nH]c1,test_scaffolds
CC(Cc1ccsc1)NS(=O)(=O)c1cn[nH]c1,test_scaffolds
CN(CC1CCCCO1)S(=O)(=O)c1cn[nH]c1,test_scaffolds
Cn1cc(CNS(=O)(=O)c2sccc2Br)cn1,test_scaffolds
Nc1ccc(S(=O)(=O)CC2CCCCO2)cc1,test_scaffolds
Nc1ccccc1S(=O)CCCc1ccccc1,test_scaffolds
O=C(Nc1cccnc1)C1CCCN(C(=O)N2CCCC2)C1,test_scaffolds
O=C1CN(C(=O)C2CCCN(C(=O)C3CC3)C2)CCN1,test_scaffolds
CC(=O)NCCNC(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
O=C(Nc1nnc(SCc2ccccn2)s1)C1CCC1,test_scaffolds
CCc1ccc(C(=O)N2CCCC(C(N)=O)C2)o1,test_scaffolds
Cc1nnc(C2CCCN(C(=O)c3ccc(=O)[nH]c3)C2)s1,test_scaffolds
CCc1ccc(C(C)NC(=O)C2CCCN(C(=O)C3CC3)C2)cc1,test_scaffolds
O=C(Nc1ccon1)c1cn(Cc2ccccc2)cc2c(=O)[nH]nc1-2,test_scaffolds
COCCCn1cc(C(=O)Nc2ccccc2F)c2n[nH]c(=O)c-2c1,test_scaffolds
COCCCn1cc(C(=O)Nc2ccccc2C)c2n[nH]c(=O)c-2c1,test_scaffolds
COc1ccc(-c2ccc(=O)n(C(C)C(=O)Nc3ccon3)n2)cc1,test_scaffolds
COc1ccc(-c2nnc(NC(=O)Nc3ccccc3)o2)c(OC)c1,test_scaffolds
Cc1ccc(NC(=O)C2CCC(CNS(C)(=O)=O)CC2)cc1F,test_scaffolds
CC(C)OCCCNC(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
Cc1noc(C)c1CC(=O)NCCn1nc(-c2ccco2)ccc1=O,test_scaffolds
CC(C)(C)c1cc(NC(=O)c2nc(-c3cnccn3)no2)on1,test_scaffolds
O=C(Nc1cc2ccccc2oc1=O)c1nc(-c2cnccn2)no1,test_scaffolds
CCOC(=O)CNC(=O)c1nc(-c2cnccn2)no1,test_scaffolds
O=C(Nc1ccon1)c1nc(-c2cnccn2)no1,test_scaffolds
COCCN(Cc1ccsc1)C(=O)c1ccco1,test_scaffolds
Cc1cccc(OCC(=O)NCC2(O)CCCC2)c1,test_scaffolds
O=C(COc1ccc(F)cc1)NCC1(O)CCCC1,test_scaffolds
Cc1ccccc1CNC(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
Cc1noc(CN2CCCSc3ccccc32)n1,test_scaffolds
O=C(CCn1nnc2ccccc2c1=O)NCCn1ncccc1=O,test_scaffolds
O=C(NCC(F)(F)F)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
Cc1cc(NC(=O)Cc2noc3ccccc23)sn1,test_scaffolds
Cc1noc(CNS(=O)(=O)c2cccs2)n1,test_scaffolds
CSc1ccccc1NC(=O)c1cc(-c2cccs2)nn1C,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(F)cc3)c[nH]2)CC1,test_scaffolds
Cn1nc(-c2cccs2)cc1C(=O)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1nccc(-c2ccc(Br)cc2)c1C#N,test_scaffolds
O=C(NCc1cccs1)c1cc(-c2ccc(F)cc2)c[nH]1,test_scaffolds
CCOC(=O)Nc1cc(-c2ccco2)nn1CCO,test_scaffolds
O=C(CNC(=O)c1ccc(=O)[nH]c1)NCc1cccs1,test_scaffolds
Nc1cc(=O)[nH]c(Sc2ccc(Br)cn2)n1,test_scaffolds
O=C(Cc1cccc2cccnc12)N(Cc1ccncc1)C1CC1,test_scaffolds
CCN(CC)C(=O)N1CCCC(C(=O)Nc2ccc(Cl)cn2)C1,test_scaffolds
CN(C)C(=O)CNC(=O)c1cc(-c2cccnc2)on1,test_scaffolds
CCN(CC)C(=O)N1CCCC(C(=O)Nc2ccccn2)C1,test_scaffolds
O=C(NC1CCOc2ccccc21)C1CCN(c2ncccn2)CC1,test_scaffolds
Cc1occc1CN(C)C(=O)c1cncc(Br)c1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(O)cc1,test_scaffolds
CN(C)C(=O)N1CCCC(C(=O)Nc2ccccn2)C1,test_scaffolds
NC(=O)C1CCCN1C(=O)Cc1coc(-c2ccccc2)n1,test_scaffolds
C=C(C)CN(CC)C(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
CN(Cc1cc(Br)cs1)c1ccc(CO)nn1,test_scaffolds
CN(Cc1cc(C#CCO)cs1)C(=O)c1ccsc1,test_scaffolds
Cc1c(C(=O)NCC2CN(CC(C)C)CCO2)oc2c1C(=O)CCC2,test_scaffolds
CC(c1ccc(F)cc1)N(C)C(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
CCC(C)(C)NC(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
CCOC(=O)c1nc(-c2ccc(C)c(C)c2)cs1,test_scaffolds
CCOC(=O)c1nc(-c2ccc(CC)cc2)cs1,test_scaffolds
CCOC(=O)c1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
CCOC(=O)c1nc(-c2ccccc2Cl)cs1,test_scaffolds
CCOC(=O)c1nc(-c2ccccc2Br)cs1,test_scaffolds
CCOC(=O)c1nc(-c2cccc(F)c2)cs1,test_scaffolds
O=C(NCc1ccc(Br)cc1)c1ccc[nH]1,test_scaffolds
O=S(=O)(NCc1ccc(Br)cc1)N1CCOCC1,test_scaffolds
Brc1cccc(CNc2ncccn2)c1,test_scaffolds
Brc1ccccc1CNc1ncccn1,test_scaffolds
CC(C)N(CC(N)=O)c1ccc(N)c2ncccc12,test_scaffolds
CC(C)N(CC(N)=O)c1ccc(N)c2cccnc12,test_scaffolds
CC(C)N(CC(N)=O)c1ccc2cc(N)ccc2n1,test_scaffolds
CC(C)N(CC(N)=O)c1ccc2ncccc2c1N,test_scaffolds
CCn1cc(S(=O)(=O)N2CCCC2CO)c(N)n1,test_scaffolds
N#Cc1cccc(S(=O)(=O)N2CCCC2CO)c1,test_scaffolds
Cc1c(Cl)cccc1S(=O)(=O)N1CCCC1CO,test_scaffolds
Cc1ccc(Cl)cc1S(=O)(=O)N1CCCC1CO,test_scaffolds
O=S(=O)(c1ccc(F)c(Cl)c1)N1CCCC1CO,test_scaffolds
O=S(=O)(c1ccc(Cl)cc1F)N1CCCC1CO,test_scaffolds
CCN(CC(C)C#N)c1ccc(N)c2ncccc12,test_scaffolds
CCN(CC(C)C#N)c1ccc(N)c2cccnc12,test_scaffolds
CCN(CC(C)C#N)c1ccc2cc(N)ccc2n1,test_scaffolds
CCN(CC(C)C#N)c1ccc2ncccc2c1N,test_scaffolds
CCN(Cc1ccc2ccccc2n1)CC(C)C#N,test_scaffolds
COc1cccc(NC(=O)N(CCC#N)C2CC2)c1,test_scaffolds
CCN(CCC#N)c1nc2ccccc2cc1CO,test_scaffolds
Cc1cc(C)n(CC(C)n2cnc3c(C)cccc3c2=O)n1,test_scaffolds
CCN(CCC#N)C(=O)c1ccc2ccccc2n1,test_scaffolds
CC(C#N)CN(C)c1nc2ccccc2cc1CO,test_scaffolds
Cc1cc(C(=O)N(C)CC(C)C#N)c2ccccc2n1,test_scaffolds
CN1CCc2c(sc3ncn(C4CCC4)c(=O)c23)C1,test_scaffolds
CC(C#N)CN(C)C(=O)c1ccc2ccccc2n1,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccccc1Br,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(Br)cc1,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(F)cc1,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccccc1F,test_scaffolds
CN(Cc1cscn1)C(=O)c1cccc(Br)c1,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(C#N)cc1,test_scaffolds
CN(Cc1cscn1)C(=O)c1cc(Br)ccc1Cl,test_scaffolds
CN(Cc1cscn1)C(=O)c1cc(Cl)ccc1O,test_scaffolds
Cc1cccc(C(=O)N(C)Cc2cscn2)c1O,test_scaffolds
COc1cccc(C(=O)N(C)Cc2cscn2)c1O,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2cscn2)c(O)c1,test_scaffolds
CN(Cc1cscn1)C(=O)c1cccc(C#N)c1,test_scaffolds
COc1ccc(C(=O)N(C)Cc2cscn2)c(O)c1,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(Cl)cc1O,test_scaffolds
COc1ccc(Br)c(C(=O)N(C)Cc2cscn2)c1,test_scaffolds
Cc1ccc(O)c(C(=O)N(C)Cc2cscn2)c1,test_scaffolds
COc1ccc(O)c(C(=O)N(C)Cc2cscn2)c1,test_scaffolds
CN(Cc1cscn1)C(=O)c1cc(Br)ccc1F,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(F)cc1Br,test_scaffolds
CN(Cc1cscn1)C(=O)c1cc(F)ccc1Br,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(Br)cc1F,test_scaffolds
CN(Cc1cscn1)C(=O)c1cc(Cl)ccc1F,test_scaffolds
COc1ccc(C(=O)N(C)Cc2cscn2)cc1Br,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(O)c(Cl)c1,test_scaffolds
CC1(C)COCCN1C(=O)c1cc(Br)c[nH]1,test_scaffolds
CCCS(=O)(=O)N1CCCC(C(=O)NCc2cccc(C)c2)C1,test_scaffolds
CC(C)C(NC(=O)C1CCCN(C(=O)C2CC2)C1)c1ccccc1,test_scaffolds
CCCC(NC(=O)C1CCCN(C(=O)C2CC2)C1)c1ccccc1,test_scaffolds
CN(CC1CCCCO1)c1ncccc1Br,test_scaffolds
N#Cc1ccc(N(Cc2ccsc2)C2CC2)nc1,test_scaffolds
CN(C)C(=O)CN(C)C(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
CN(C)C(=O)CN(C)C(=O)Cc1cccc2cccnc12,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
CCCS(=O)(=O)N1CCCC(C(=O)NCc2cccc(C#N)c2)C1,test_scaffolds
Cc1ccc2ncn(C(C)Cn3cccn3)c(=O)c2c1,test_scaffolds
CC1CCCCC1CNS(=O)(=O)c1cn[nH]c1,test_scaffolds
Nc1ccc(N(CCO)C2CC2)nc1OCC1CC1,test_scaffolds
CC(C)N(CCO)c1nc2ccccc2cc1CO,test_scaffolds
CC(O)c1cccc(NC(=O)N(CCO)C2CC2)c1,test_scaffolds
CC(O)c1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
Cc1cccc(C(=O)NC(C)C(=O)NC(C)C2CCCO2)c1,test_scaffolds
CC1CCCN(C(=O)c2ccc(CSc3ncn[nH]3)cc2)C1,test_scaffolds
Cc1noc(C)c1CSc1ccccc1C(=O)N1CCCC(C)C1,test_scaffolds
CC1CCCN(C(=O)CCCc2nc3ccccc3s2)C1,test_scaffolds
O=C1CSc2ccc(C(=O)OC3CCCCC3)cc2N1,test_scaffolds
O=C(OC1CCCC1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
CS(=O)(=O)c1ccccc1C(=O)Oc1ccccc1F,test_scaffolds
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Oc2ccccc2F)c1,test_scaffolds
NC(=O)Nc1ccc(C(=O)Oc2ccccc2F)cc1,test_scaffolds
CCn1c(SCC(=O)Oc2ccccc2F)nnc1-c1ccco1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)Oc2ccccc2F)c1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)Oc1ccccc1F,test_scaffolds
NC(=O)Nc1cccc(C(=O)Oc2ccccc2F)c1,test_scaffolds
NC(=O)NCc1ccc(C(=O)Oc2ccccc2F)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Oc2ccccc2F)cc1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Oc2ccccc2F)c1,test_scaffolds
CC(C)C(NC(=O)c1ccccc1)C(=O)Oc1ccccc1F,test_scaffolds
CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Oc1ccccc1F,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3ccccc3F)nc2n1,test_scaffolds
Cc1ccnc2nc(C(=O)Oc3ccccc3F)nn12,test_scaffolds
CC(NC(=O)c1ccccc1)C(=O)Oc1ccc(Br)cc1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3ccc(Br)cc3)nc2n1,test_scaffolds
CC(NC(=O)c1ccccc1)C(=O)Oc1ccccc1Cl,test_scaffolds
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Oc2ccccc2Cl)c1,test_scaffolds
CC(NC(=O)c1ccccc1)C(=O)Oc1ccc(Cl)cc1,test_scaffolds
NC(=O)NCc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1,test_scaffolds
Cc1ccc(OC(=O)c2ccc(NC(N)=O)cc2)cc1,test_scaffolds
Cc1ccc(OC(=O)c2ccccc2S(C)(=O)=O)cc1,test_scaffolds
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Oc2ccc(C)cc2)c1,test_scaffolds
CCn1c(SCC(=O)Oc2ccc(C)cc2)nnc1-c1ccco1,test_scaffolds
Cc1ccc(OC(=O)c2cccc(NC(N)=O)c2)cc1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Oc2ccc(C)cc2)c1,test_scaffolds
Cc1ccc(OC(=O)c2nc3nc(C)cc(C)n3n2)cc1,test_scaffolds
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Oc2cccc(C)c2)c1,test_scaffolds
Cc1cccc(OC(=O)c2ccc(NC(N)=O)cc2)c1,test_scaffolds
Cc1cccc(OC(=O)C2CC(=O)N(Cc3ccco3)C2)c1,test_scaffolds
CCn1c(SCC(=O)Oc2cccc(C)c2)nnc1-c1ccco1,test_scaffolds
Cc1cccc(OC(=O)c2cccc(NC(N)=O)c2)c1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Oc2cccc(C)c2)c1,test_scaffolds
Cc1ccccc1OC(=O)c1ccccc1S(C)(=O)=O,test_scaffolds
Cc1ccccc1OC(=O)C(C)NC(=O)c1ccccc1,test_scaffolds
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Oc2ccccc2C)c1,test_scaffolds
Cc1ccccc1OC(=O)c1ccc(NC(N)=O)cc1,test_scaffolds
Cc1ccccc1OC(=O)C1CC(=O)N(Cc2ccco2)C1,test_scaffolds
CCn1c(SCC(=O)Oc2ccccc2C)nnc1-c1ccco1,test_scaffolds
Cc1ccccc1OC(=O)c1cc(S(C)(=O)=O)ccc1C,test_scaffolds
Cc1ccccc1OC(=O)c1cccc(NC(N)=O)c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Oc2ccccc2C)cc1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Oc2ccccc2C)c1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3ccccc3C)nc2n1,test_scaffolds
Cc1ccccc1OC(=O)c1nc2nccc(C)n2n1,test_scaffolds
CS(=O)(=O)c1ccccc1C(=O)Oc1ccc(F)cc1,test_scaffolds
O=C(Oc1ccc(F)cc1)C1CC(=O)N(Cc2ccco2)C1,test_scaffolds
CCn1c(SCC(=O)Oc2ccc(F)cc2)nnc1-c1ccco1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)Oc1ccc(F)cc1,test_scaffolds
NC(=O)NCc1ccc(C(=O)Oc2ccc(F)cc2)cc1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Oc2ccc(F)cc2)c1,test_scaffolds
O=C(NC(Cc1ccccc1)C(=O)Oc1ccccc1)c1ccco1,test_scaffolds
NC(=O)NCc1ccc(C(=O)Oc2cccc(Br)c2)cc1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3cccc(Br)c3)nc2n1,test_scaffolds
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Oc2cccc(Cl)c2)c1,test_scaffolds
CS(=O)(=O)c1ccccc1C(=O)Oc1cccc(Cl)c1,test_scaffolds
NC(=O)NCc1ccc(C(=O)Oc2cccc(Cl)c2)cc1,test_scaffolds
CC1CCCC(N(C)C(=O)c2ccnc(F)c2)C1,test_scaffolds
O=C(NCc1cccnc1-n1cccn1)c1cn2ccccc2n1,test_scaffolds
CS(=O)(=O)N1CCCC1C(=O)NCc1nncn1-c1ccccc1,test_scaffolds
CCc1ccc(C(=O)NC(C)c2nnc3n2CCCCC3)s1,test_scaffolds
COCC(O)CN(C)C(=O)c1cc2c(s1)CCC2,test_scaffolds
CC(C)N(CCCO)c1ccc(N)c2ncccc12,test_scaffolds
CC(C)N(CCCO)c1ccc2cc(N)ccc2n1,test_scaffolds
CC(C)N(CCCO)c1ccc2ncccc2c1N,test_scaffolds
COCC(O)CN(C)c1ccc(N)c2ncccc12,test_scaffolds
COCC(O)CN(C)c1ccc(N)c2cccnc12,test_scaffolds
COCC(O)CN(C)c1ccc2cc(N)ccc2n1,test_scaffolds
COCC(O)CN(C)c1ccc2ncccc2c1N,test_scaffolds
CC(Oc1ccc(F)c(F)c1)C(=O)N1CCc2sccc2C1,test_scaffolds
CC(Cn1cccn1)NC(=O)c1ccccc1S(C)(=O)=O,test_scaffolds
O=C(NCCc1nnc2n1CCC2)c1occc1-c1ccccc1,test_scaffolds
Cc1c(C(=O)NCCc2nnc3n2CCC3)oc2c(F)cccc12,test_scaffolds
O=C(NCCc1nnc2n1CCC2)c1ccc2c(c1)CCO2,test_scaffolds
O=C1CC(C(=O)NCCc2nnc3n2CCC3)c2ccc(F)cc2N1,test_scaffolds
CCC(CC)N(CCO)C(=O)c1cc2c(s1)CCC2,test_scaffolds
CC(Cn1ccnc1)NC(=O)c1cc2c(s1)CCCC2,test_scaffolds
CC1CCc2sc(C(=O)NC(C)Cn3ccnc3)cc2C1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)N(CCO)C1CCCC1,test_scaffolds
CC(Cn1ccnc1)NC(=O)c1cc(Cl)c[nH]1,test_scaffolds
OCCN(c1ccc(CO)nn1)C1CCCCC1,test_scaffolds
O=C(Cc1cccc(F)c1)N(CCO)C1CCCC1,test_scaffolds
O=C(Cc1ccccc1Cl)N(CCO)C1CCCC1,test_scaffolds
Cc1ccccc1CC(=O)N(CCO)C1CCCC1,test_scaffolds
Cc1ncsc1C(=O)N(CCO)C1CCCC1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)N(CCO)C1CCCC1,test_scaffolds
CC(Cn1ccnc1)NC(=O)c1cccc(N2CCCC2=O)c1,test_scaffolds
Cc1nc(C)c(C(=O)N(CCO)C2CCCC2)s1,test_scaffolds
O=C(Cc1ccc(Br)cc1)N(CCO)C1CCCC1,test_scaffolds
O=C(Cc1ccccc1F)N(CCO)C1CCCC1,test_scaffolds
O=C(Cc1ccc(F)cc1)N(CCO)C1CCCC1,test_scaffolds
Cc1c(C(=O)N(CCO)C2CCCC2)cnn1C,test_scaffolds
Cc1ccc(CC(=O)N(CCO)C2CCCC2)cc1,test_scaffolds
O=C(Cc1ccc(O)cc1)N(CCO)C1CCCC1,test_scaffolds
O=C(Cc1cccc(O)c1)N(CCO)C1CCCC1,test_scaffolds
CCN(Cc1ccncc1)c1ncc(Br)cc1N,test_scaffolds
O=C(Nc1ccccc1)N(CCO)C1CCCCC1,test_scaffolds
O=S(=O)(C1CCCCC1)N(CCO)C1CCCC1,test_scaffolds
CCN(Cc1ccncc1)c1ncccc1Br,test_scaffolds
CCN(Cc1ccncc1)c1ccc(Br)cn1,test_scaffolds
CC(C)N(Cc1cccs1)c1ccc(CO)nn1,test_scaffolds
O=S(=O)(CC1CCCCC1)NCc1cc[nH]n1,test_scaffolds
CCOc1cc(C(N)=O)ccc1OCC(=O)N1CCCCC1,test_scaffolds
NC(=O)c1ccc(COc2ccc3ccccc3c2)o1,test_scaffolds
CCc1ccc(S(=O)(=O)NCc2nc[nH]n2)s1,test_scaffolds
CCc1ccc(S(=O)(=O)NCc2cn[nH]c2)s1,test_scaffolds
CCc1ccc(S(=O)(=O)NCc2c[nH]nc2C)s1,test_scaffolds
NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br,test_scaffolds
NC(=O)CCc1nc2ccccc2n1-c1ccccc1,test_scaffolds
CC1Cc2ccccc2N1S(=O)(=O)c1cccc(C(N)=O)c1,test_scaffolds
COc1ccc(CN(C)C(=O)C2(C)CC2(Cl)Cl)cc1,test_scaffolds
COC(=O)c1cc(CNC(=O)C2(C)CC2(Cl)Cl)ccc1OC,test_scaffolds
Cc1noc(CNS(=O)(=O)c2sccc2Br)n1,test_scaffolds
CCC(CC)N(CCO)c1ccc2ccccc2n1,test_scaffolds
OCCN(c1nc2ccccc2s1)C1CCCC1,test_scaffolds
OCCN(c1ccc2ccccc2n1)C1CCCC1,test_scaffolds
CC(C)N(CCC#N)c1ccc2cc(N)ccc2n1,test_scaffolds
CC(C)N(CCC#N)c1ccc(N)c2ncccc12,test_scaffolds
CC(C)N(CCC#N)c1ccc(N)c2cccnc12,test_scaffolds
CC(C)N(CCC#N)c1ccc2ncccc2c1N,test_scaffolds
CC(C)N(CCC#N)C(=O)c1cc2c(s1)CCC2,test_scaffolds
CC(C)N(CCC#N)Cc1cccc2cccnc12,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NC(C)Cn2ccnc2)c1,test_scaffolds
CC(Cn1ccnc1)NC(=O)c1ccc(Cl)cc1N1CCCC1=O,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NC(C)Cn2ccnc2)n(C)c1,test_scaffolds
Nc1cc(C(=O)NCCn2cccn2)ccc1Cl,test_scaffolds
Nc1ccc(Cl)c(C(=O)NCCn2cccn2)c1,test_scaffolds
Nc1cc(Cl)ccc1C(=O)NCCn1cccn1,test_scaffolds
Nc1ccc(C(=O)NCCn2cccn2)c(Cl)c1,test_scaffolds
Nc1ccc(Cl)cc1C(=O)NCCn1cccn1,test_scaffolds
Nc1cc(C(=O)NCCn2cccn2)ccc1Br,test_scaffolds
CC(Cn1cccn1)Nc1c(F)cc(N)cc1F,test_scaffolds
CC(Cn1cccn1)Nc1ccc(Cl)cc1N,test_scaffolds
CC(Cn1cccn1)Nc1c(N)cccc1Cl,test_scaffolds
CS(=O)(=O)c1ccc(NCCn2cccn2)cc1,test_scaffolds
CS(=O)(=O)c1ccccc1NCCn1cccn1,test_scaffolds
NS(=O)(=O)c1ccc(NCCn2cccn2)cc1,test_scaffolds
NS(=O)(=O)c1ccccc1NCCn1cccn1,test_scaffolds
Cc1cc(CN2CCN(C(C)C(=O)NCCC(C)C)CC2)on1,test_scaffolds
CCC(CC)NC(=O)C(C)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
C=C(C)CN(CC)C(=O)C(C)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
COC(=O)CNC(=O)C(C)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
Nc1nc2cc(Cl)ccc2n1CCn1ccnc1,test_scaffolds
Nc1nc2cccc(Cl)c2n1CCn1ccnc1,test_scaffolds
O=C(NCCn1cccn1)c1ccc(O)c(Cl)c1,test_scaffolds
O=C(NCCn1cccn1)c1ccc(Cl)cc1O,test_scaffolds
N#CCCN(C(=O)Nc1cc(Cl)ccc1Cl)C1CC1,test_scaffolds
N#CCCN(C1CC1)S(=O)(=O)CCc1ccncc1,test_scaffolds
Cc1[nH]c(=NS(=O)(=O)c2ccccc2N)sc1C,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1cccc(N)c1,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1ccccc1N,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1ccc(N)cc1Cl,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1ccc(O)c(N)c1,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1ccc(F)c(N)c1,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1ccc(Cl)cc1N,test_scaffolds
Cc1ccc(N)cc1S(=O)(=O)N(CC1CC1)C(C)C,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1cc(N)ccc1Cl,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1ccc(Cl)c(N)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N(CC2CC2)C(C)C)cc1N,test_scaffolds
Cc1c(N)cccc1S(=O)(=O)N(CC1CC1)C(C)C,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1ccc(F)cc1N,test_scaffolds
Cc1cc(N)cc(S(=O)(=O)N(CC2CC2)C(C)C)c1,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1cc(N)ccc1F,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1ccc(N)cc1Br,test_scaffolds
Cc1ccc(S(=O)(=O)N(CC2CC2)C(C)C)c(N)c1,test_scaffolds
Cc1cc(N)ccc1S(=O)(=O)N(CC1CC1)C(C)C,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1ccc(Br)cc1N,test_scaffolds
Cc1cccc(N)c1S(=O)(=O)N(CC1CC1)C(C)C,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1cc(F)ccc1N,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1cc(Cl)ccc1N,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1cc(Br)ccc1N,test_scaffolds
CCC(C)(C)NC(=O)C(C)Sc1nnnn1CC1CCCO1,test_scaffolds
CCN(CC)C(=O)C(C)Sc1nnnn1CC1CCCO1,test_scaffolds
Cc1noc(COc2ccc(S(=O)(=O)c3ccccc3)cc2)n1,test_scaffolds
O=C(CN1CCCS1(=O)=O)Nc1ccc(Br)cc1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CN1CCCS1(=O)=O,test_scaffolds
CSc1nccn1-c1cccc(C(=O)NCc2ccncc2)c1,test_scaffolds
O=C(CN1CCCS1(=O)=O)Nc1cc(F)ccc1F,test_scaffolds
O=C(CN1CCCS1(=O)=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
NC(=O)C1CCN(C(=O)C2CCCC(C(F)(F)F)C2)CC1,test_scaffolds
O=C(Cn1ccnc1)NCc1ccccc1Cn1cccn1,test_scaffolds
O=C(CN1CCCS1(=O)=O)Nc1ccccc1OC(F)F,test_scaffolds
CC(Sc1nnc(C(C)(C)C)o1)C(=O)NCc1cccs1,test_scaffolds
Cc1cc(Br)ccc1NC(=O)C(C)N1CCOC(C)C1,test_scaffolds
CCc1cccc(NC(=O)C(C)N2CCOC(C)C2)c1,test_scaffolds
Cn1cnnc1SCc1cc(Cl)ccc1OCc1cccnc1,test_scaffolds
C=C(C)CN(CC)C(=O)C(C)Sc1nnnn1C1CCCC1,test_scaffolds
CCN(CC)C(=O)C(C)Sc1nnnn1C1CCCC1,test_scaffolds
CCc1nc(CSc2nnnn2C(C)C)cs1,test_scaffolds
CCc1ccc(C(C)NC(=O)C(C)Sc2nnnn2C(C)C)cc1,test_scaffolds
Cc1[nH]c(=NS(=O)(=O)c2ccc(O)cc2)sc1C,test_scaffolds
CC(C)CC(C)N(C)c1ccc2cc(N)ccc2n1,test_scaffolds
CC(C)CN(c1ccc2cc(N)ccc2n1)C(C)C,test_scaffolds
Fc1cc(NCCc2ccncc2)ccc1Cl,test_scaffolds
CCC1CCC(NC(=O)c2ccnc(F)c2)CC1,test_scaffolds
CCCCc1noc(CSc2nnc(N)n2C)n1,test_scaffolds
CCCc1noc(CSc2nnc(N)n2C)n1,test_scaffolds
Cn1c(N)nnc1SCc1nc(C(C)(C)C)no1,test_scaffolds
Cn1c(N)nnc1SCc1cc(=O)c(O)co1,test_scaffolds
Nc1c(NCCc2ccco2)ccc2scnc12,test_scaffolds
Nc1nc2cc(Cl)ccc2n1CCc1ccco1,test_scaffolds
Nc1nc2cccc(Cl)c2n1CCc1ccco1,test_scaffolds
CNc1ccc(S(=O)(=O)N(CC2CC2)C(C)C)cc1,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1ccc(O)cc1,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1ccc(=O)[nH]c1,test_scaffolds
Nc1n[nH]cc1S(=O)(=O)NCCc1ccsc1,test_scaffolds
Cn1cc(S(=O)(=O)NCCc2ccsc2)c(N)n1,test_scaffolds
CC(Cc1ccsc1)NS(=O)(=O)c1c[nH]nc1N,test_scaffolds
c1ccc2c(c1)SCCC2NCCc1ccsc1,test_scaffolds
CCc1nc(COC(=O)c2ccc(N3CCNC3=O)cc2)cs1,test_scaffolds
CC1CCCCC1N(C)C(=O)Nc1cccc(N)c1,test_scaffolds
Cc1nc(NC(=O)C(C)Sc2ncccc2Cl)sc1C,test_scaffolds
COc1ccc2c(c1)CCCN2C(=O)c1ccc(S(N)(=O)=O)cc1,test_scaffolds
CC(C)c1noc(CSc2nncn2C(C)C)n1,test_scaffolds
O=C(CC1Sc2ccccc2NC1=O)OC1CCCCC1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)Oc2ccccc2OC)cc1,test_scaffolds
Cc1ccc(Sc2ncccc2C(N)=O)cc1C,test_scaffolds
COc1cc(CNC(=O)c2cccc(CN3CCCC3=O)c2)ccn1,test_scaffolds
COc1cc(CNC(=O)CCN2C(=O)COc3ccccc32)ccn1,test_scaffolds
COc1cc(CNC(=O)C2CC3CCC2C3)ccn1,test_scaffolds
COc1ccc2nc(C(=O)NCc3ccnc(OC)c3)ccc2c1,test_scaffolds
COc1cc(CNC(=O)C2CC2c2ccc(F)cc2)ccn1,test_scaffolds
CCC(CC)C(CNC(=O)C1CC1C)N1CCOCC1,test_scaffolds
CN(C(=O)Cc1cccc(F)c1)C1CCc2ccccc21,test_scaffolds
Cc1nn(CC(=O)OCC2CC=CCC2C)c(=O)c2ccccc12,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,test_scaffolds
Cc1cnc2c(S(=O)(=O)NCC(=O)NC(C)(C)C)cccc2c1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3ccc(Cl)cc3Cl)nc2n1,test_scaffolds
COc1ccccc1OC(=O)C1CC(=O)N(Cc2ccco2)C1,test_scaffolds
COc1ccccc1OC(=O)c1cccc(NC(N)=O)c1,test_scaffolds
COc1ccccc1OC(=O)c1ccc(CNC(N)=O)cc1,test_scaffolds
COc1ccccc1OC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Oc2cccc(F)c2)c1,test_scaffolds
CS(=O)(=O)c1ccccc1C(=O)Oc1cccc(F)c1,test_scaffolds
CCn1c(SCC(=O)Oc2cccc(F)c2)nnc1-c1ccco1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)Oc1cccc(F)c1,test_scaffolds
NC(=O)NCc1ccc(C(=O)Oc2cccc(F)c2)cc1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3cccc(F)c3)nc2n1,test_scaffolds
O=C(Cc1cccc(F)c1)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
O=C(Cc1ccccc1Cl)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
COc1ccccc1CC(=O)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
O=C(C1CCCO1)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
O=C(CCCOc1ccccc1)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
O=C(c1ccncc1)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
COc1ccc(CC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
O=C(Cc1ccccc1F)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
COc1cccc(CC(=O)N2CCN(c3ccc(O)cc3)CC2)c1,test_scaffolds
O=C(Cn1c(=O)cnc2ccccc21)Oc1cccc2ccccc12,test_scaffolds
Cc1ccc(-c2nc(C)sc2CC(=O)NC(C)(C)C)cc1,test_scaffolds
O=C(CCOc1ccccc1F)Nc1ccccc1F,test_scaffolds
CN(CCc1ccccn1)C(=O)c1ccc(Cn2ccccc2=O)o1,test_scaffolds
Fc1ccc(CN2CCN(c3cnccn3)CC2)c(Cl)c1,test_scaffolds
NS(=O)(=O)N1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
NS(=O)(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
NS(=O)(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
CN(C(=O)CN1CCN(S(N)(=O)=O)CC1)c1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)CN1CCN(S(N)(=O)=O)CC1,test_scaffolds
NS(=O)(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CN1CCN(S(N)(=O)=O)CC1,test_scaffolds
Cc1noc(C)c1CN1CCN(S(N)(=O)=O)CC1,test_scaffolds
NS(=O)(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
CC(C)(C)c1ccc(CN2CCN(S(N)(=O)=O)CC2)cc1,test_scaffolds
COc1ccc(CN2CCN(S(N)(=O)=O)CC2)cc1F,test_scaffolds
NS(=O)(=O)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1,test_scaffolds
NS(=O)(=O)N1CCN(Cc2ccccc2Br)CC1,test_scaffolds
CC(=O)c1c(C)cc(C)c(CN2CCN(S(N)(=O)=O)CC2)c1C,test_scaffolds
COc1ccc(C)cc1CN1CCN(S(N)(=O)=O)CC1,test_scaffolds
CCN(C(=O)C(C)N1CCN(S(N)(=O)=O)CC1)c1ccccc1,test_scaffolds
CC(C(=O)Nc1ccc(F)cc1F)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
CC(C(=O)Nc1ccc(F)c(F)c1)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
Cc1cccc(C)c1NC(=O)C(C)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
Cc1cc(C)cc(NC(=O)C(C)N2CCN(S(N)(=O)=O)CC2)c1,test_scaffolds
Cc1cccc(NC(=O)C(C)N2CCN(S(N)(=O)=O)CC2)c1C,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCN(S(N)(=O)=O)CC2)cc1C,test_scaffolds
Cc1nnc(SCc2nc(CC(C)C)no2)n1N,test_scaffolds
Cc1ccccc1CC(=O)NCc1ccc(C(=O)N(C)C)cc1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)C2CCCN(C(N)=O)C2)cc1,test_scaffolds
COC(=O)Cc1ccc(NC(=O)Cc2ccc3c(c2)CCO3)cc1,test_scaffolds
CN(C(=O)C1CCN(C(N)=O)CC1)C1CCc2ccccc21,test_scaffolds
CN(C(=O)C1CC(=O)N(C2CCCC2)C1)C1CCc2ccccc21,test_scaffolds
CC1CC(Sc2nc(CCC3CCCC3)n[nH]2)C(=O)O1,test_scaffolds
CCCCc1noc(CSc2nccn2C2CC2)n1,test_scaffolds
CCCc1noc(CSc2nccn2C2CC2)n1,test_scaffolds
COc1cc(CNC(=O)CSc2ccncc2)ccn1,test_scaffolds
COc1cc(CNC(=O)c2c(-n3cccc3)sc(C)c2C)ccn1,test_scaffolds
Cc1cccc(C(=O)Oc2cccc(C(N)=O)c2)c1,test_scaffolds
Cc1ccc(C(=O)Oc2cccc(C(N)=O)c2)cc1,test_scaffolds
COC(=O)C1CCCCN1C(=O)c1nc2nc(C)cc(C)n2n1,test_scaffolds
COC(=O)C1CCCCN1C(=O)c1nc2nccc(C)n2n1,test_scaffolds
COC(=O)C1CCCCN1C(=O)c1cc(Cl)c2c(c1)OCO2,test_scaffolds
COC(=O)C1CCCCN1C(=O)c1ccc2c(c1)OCO2,test_scaffolds
CCCc1nc(CSc2nccn2C)cs1,test_scaffolds
CCCc1nc(CSc2nncs2)cs1,test_scaffolds
CCCc1nc(CSc2nnnn2C(C)C)cs1,test_scaffolds
O=C(Nc1nccs1)N1CCCC1c1ccc2c(c1)OCCCO2,test_scaffolds
CC(C)(C)c1nnc(NC(=O)c2cc(=O)c3ccccc3o2)s1,test_scaffolds
COC(=O)c1cc(-c2csc(NC(=O)C3CC4CCC3C4)n2)c[nH]1,test_scaffolds
Cc1sc2ncnc(SCCC(=O)Nc3cccnc3)c2c1C,test_scaffolds
CC(C)(C)c1nnc(NC(=O)c2ccc(C#N)cc2)s1,test_scaffolds
O=C(Nc1nccs1)c1ccc(C(=O)Nc2nccs2)s1,test_scaffolds
Cc1ccc(OC(=O)CCC(=O)Nc2nccs2)cc1,test_scaffolds
CC(C)CC(=O)C(C#N)c1nc(-c2ccccc2)cs1,test_scaffolds
O=C(c1ccccc1Nc1ccccc1)N1CCC2(CC1)OCCO2,test_scaffolds
NC(=O)C(Nc1nn2cc(-c3ccccc3)nc2s1)c1ccccc1,test_scaffolds
CCCNC(=O)c1cc(-c2ccco2)nc2c(C(N)=O)ncn12,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1CCCn1cnc2ccccc21,test_scaffolds
O=C(Nc1cccnc1)c1ccc(Cn2ccccc2=O)o1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(NC(=O)NC3CC3)cc2)cc1,test_scaffolds
CC(C)(C)CC(=O)Nc1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
O=C(Nc1cccc(NC(=O)c2cnccn2)c1)NC1CC1,test_scaffolds
O=C1OC(C(=O)NCc2nnc3n2CCC3)Cc2ccccc21,test_scaffolds
CCCNC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1,test_scaffolds
COc1ccc(-c2nc(COc3ccccc3NC(C)=O)co2)cc1,test_scaffolds
COc1ccc(-c2nc(COc3ccc(NC(C)=O)cc3)co2)cc1,test_scaffolds
CC(Nc1ccc(NC(=O)NC2CC2)cc1)C(=O)NC(C)(C)C,test_scaffolds
CCN(CC)C(=O)C(C)Nc1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
Cn1ncc(NCc2nc3ccccc3s2)c(Cl)c1=O,test_scaffolds
CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CC1,test_scaffolds
CC(NC(N)=O)C(=O)Nc1cccc2cccnc12,test_scaffolds
CC(NC(=O)C1CC1)c1cccc(C(F)(F)F)c1,test_scaffolds
CC(NC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1ccc(F)c(F)c1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
CCCCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
CCCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
CC(C)CCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
O=S(=O)(NCCc1cn2ccccc2n1)N1CCCCC1,test_scaffolds
N#Cc1cccnc1NCc1cn2cc(Cl)ccc2n1,test_scaffolds
CN(Cc1ccncc1)S(=O)(=O)c1ccc2ccccc2c1,test_scaffolds
CC(C)(CNC(=O)c1ccc(-n2cccn2)nc1)N1CCOCC1,test_scaffolds
COc1ccc(-c2nc(CSc3n[nH]c(N)n3)co2)cc1,test_scaffolds
O=C(NCc1nnc2n1CCCCC2)c1ccc(-n2cccn2)nc1,test_scaffolds
CC(=O)c1csc(NC(=O)C2CC(=O)Nc3cc(F)ccc32)n1,test_scaffolds
O=C(c1ncccc1O)N(Cc1ccco1)C1CC1,test_scaffolds
O=C(c1cccc(O)c1)N(Cc1ccco1)C1CC1,test_scaffolds
O=C(c1ccc(O)cc1)N(Cc1ccco1)C1CC1,test_scaffolds
CCOC(=O)CN(C)C(=O)c1cc2c(s1)CCC2,test_scaffolds
CCOC(=O)CN(C)C(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
COC(=O)C(C)CN(C)C(=O)c1cc2c(s1)CCC2,test_scaffolds
C#Cc1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,test_scaffolds
Cc1nc(C2(NC(=O)CC3CCCCC3)CCCC2)no1,test_scaffolds
N#Cc1ccc(C(=O)Nc2ccc(Cn3ccccc3=O)cc2)cc1,test_scaffolds
Cc1noc(NC(=O)CCCc2cccs2)n1,test_scaffolds
Cc1noc(NC(=O)c2cc3c(s2)CCC(C)C3)n1,test_scaffolds
Cc1ccc(-c2nc(C(=O)Nc3nc(C)no3)cs2)cc1,test_scaffolds
Cc1noc(NC(=O)CCc2cnn(-c3ccccc3)c2)n1,test_scaffolds
Cc1noc(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)n1,test_scaffolds
Cc1noc(NC(=O)c2csc(-c3ccc(C(C)C)cc3)n2)n1,test_scaffolds
Cc1noc(NC(=O)c2csc(-c3ccccc3)n2)n1,test_scaffolds
Cc1noc(NC(=O)CCN2C(=O)COc3ccccc32)n1,test_scaffolds
CC(C)N(C)C(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
C=C(C)CN(CC)C(=O)Cc1cccc2cccnc12,test_scaffolds
CC(C)N(C)C(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)N(C)C(C)C)C1,test_scaffolds
CC(C)CC(=O)Nc1ccc(OCc2nccn2C)cc1,test_scaffolds
Cn1ccnc1COc1ccc(NC(=O)CC(C)(C)C)cc1,test_scaffolds
CC(C)CCC(=O)Nc1ccc(OCc2nccn2C)cc1,test_scaffolds
COCC(=O)Nc1ccc(OCc2nccn2C)cc1,test_scaffolds
CC(=O)Nc1cc(NC(=O)CCn2cncn2)ccc1F,test_scaffolds
CCCNC(=O)C1CCN(C(=O)CCC(=O)c2cccs2)CC1,test_scaffolds
CCOC(=O)C1CCCN1C(=O)c1cc(N)c[nH]1,test_scaffolds
CCOC(=O)C1CCCN1C(=O)c1cc(N)cn1C,test_scaffolds
CCOC(=O)C1CCCN1S(=O)(=O)c1c[nH]nc1N,test_scaffolds
CCCNC(=O)C1CCN(C(=O)C2CC2C)CC1,test_scaffolds
CCCNC(=O)C1CCN(C(=O)C(C)Oc2ccccc2)CC1,test_scaffolds
CCCNC(=O)C1CCN(C(=O)COc2ccccc2OC)CC1,test_scaffolds
CCCNC(=O)C1CCN(C(=O)COc2ccc(C)c(C)c2)CC1,test_scaffolds
CCCNC(=O)C1CCN(C(=O)COc2ccccc2F)CC1,test_scaffolds
N#CC1(NC(=O)CSc2nccn2C2CC2)CCCCCC1,test_scaffolds
CCOC(=O)CN(C(=O)c1ccc[nH]c1=O)C1CC1,test_scaffolds
CCOC(=O)C1CCCN1C(=O)c1ccc(CC)o1,test_scaffolds
CCOC(=O)C1CCCN1C(=O)CSc1cccs1,test_scaffolds
CCOC(=O)C1CCCN1C(=O)c1cccn1C,test_scaffolds
CCOC(=O)C1CCCN1C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CCOC(=O)C1CCCN1C(=O)c1cc(Cl)cn1C,test_scaffolds
CCOC(=O)C1CCCN1C(=O)c1occc1C,test_scaffolds
CCOC(=O)C1CCCN1C(=O)c1ccc(=O)oc1,test_scaffolds
CCOC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CCOC(=O)C1CCCN1C(=O)CCn1ccnc1,test_scaffolds
CCOC(=O)C1CCCN1C(=O)c1ccc(C)o1,test_scaffolds
CCOC(=O)C1CCCN1C(=O)c1snnc1C,test_scaffolds
CCOC(=O)C1CCCN1C(=O)c1ccc(C)n1C,test_scaffolds
O=C(NCCN1CCCc2ccccc21)C1CCCC1,test_scaffolds
CCOC(=O)C1CCCN1C(=O)c1cc(C)on1,test_scaffolds
CCOC(=O)C1CCCN1C(=O)C1CCOCC1,test_scaffolds
CCOC(=O)C1CCCN1C(=O)c1cnns1,test_scaffolds
CCOC(=O)C1CCCN1C(=O)c1cccn1CC,test_scaffolds
CCOC(=O)CN(C(=O)Nc1ccccc1)C1CC1,test_scaffolds
CCOC(=O)CN(C1CC1)S(=O)(=O)c1ccn(C)c1,test_scaffolds
CCOC(=O)CN(C1CC1)S(=O)(=O)c1cc[nH]c1,test_scaffolds
CCOC(=O)C1CCCN1S(=O)(=O)c1cn[nH]c1C,test_scaffolds
CCOC(=O)C1CCCN1S(=O)(=O)c1cnn(C)c1,test_scaffolds
COc1cc(C(=O)NCCc2cnn(C)c2)cc(OC)c1OC,test_scaffolds
CCOCCCNC(=O)C1CCN(C(=O)C2CC3CCC2C3)CC1,test_scaffolds
CCOc1ccc(C(=O)NCCc2cnn(C)c2)cc1OC,test_scaffolds
Cn1cc(CCNC(=O)c2ccccc2C(F)(F)F)cn1,test_scaffolds
Cn1cc(CCNC(=O)c2ccccc2OC(F)F)cn1,test_scaffolds
Cc1ccc(C(=O)NCCc2cnn(C)c2)cc1C,test_scaffolds
CCCS(=O)(=O)N1CCCC(C(=O)NCc2cccc(F)c2)C1,test_scaffolds
COCc1ccc(CNC(=O)c2cc(Br)cn2C)cc1,test_scaffolds
Cn1cc(Br)cc1C(=O)NCCOc1cccc(F)c1,test_scaffolds
CS(=O)(=O)NCCC(=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
O=C(Cn1nc(-c2ccco2)oc1=O)NCCOc1ccc(F)cc1,test_scaffolds
CCCNC(=O)C1CCN(C(=O)C(NC(C)=O)C2CCCC2)CC1,test_scaffolds
Cc1sc(-n2cccc2)c(C(=O)NCC2CCOC2)c1C,test_scaffolds
COC(=O)c1cc(C#N)c(=O)n(CC(O)c2ccc(Cl)cc2)c1,test_scaffolds
O=C(Nc1ccccc1C(=O)OCC1CCCO1)c1cccs1,test_scaffolds
Nc1nc(N)nc(COC(=O)C2(c3cccc(Cl)c3)CCC2)n1,test_scaffolds
CC(C#N)(NC(=O)COC(=O)C1(c2cccc(F)c2)CCC1)C1CC1,test_scaffolds
COc1cc(C(=O)NCCc2cnn(C)c2)cc(Cl)c1OC,test_scaffolds
CCOc1ccccc1C(=O)NCCc1cnn(C)c1,test_scaffolds
Cn1cc(CCNC(=O)c2ccc(Cl)cc2F)cn1,test_scaffolds
Cn1cc(CCNC(=O)c2cc(Cl)ccc2F)cn1,test_scaffolds
Cc1ccc(C(=O)NCCc2cnn(C)c2)cc1F,test_scaffolds
CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)c1ccccc1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(OCc2nccn2C)cc1,test_scaffolds
O=C(NCCC1=CCCCC1)Nc1nccs1,test_scaffolds
Nc1ncn(CC(=O)N(CC(F)(F)F)C2CC2)n1,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccc(C(C)=O)cc2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
CC(N(C)c1ccc2cc(N)ccc2n1)C(C)(C)C,test_scaffolds
CCN(CC(F)(F)F)c1ccc2cc(N)ccc2n1,test_scaffolds
CCN(CC(F)(F)F)c1ccc(N)c2ncccc12,test_scaffolds
CCN(CC(F)(F)F)c1ccc(N)c2cccnc12,test_scaffolds
CCN(CC(F)(F)F)c1ccc2ncccc2c1N,test_scaffolds
CCN(c1ccc2cc(N)ccc2n1)C(C)COC,test_scaffolds
CCN(c1ccc2ncccc2c1N)C(C)COC,test_scaffolds
Cc1noc(C)c1CNc1cc(Cl)ccc1C(=O)N1CCCC1,test_scaffolds
Cc1noc(C)c1CNc1ccc(Cl)cc1C(=O)N1CCCC1,test_scaffolds
Cc1cc(C(=O)N2CCN(CCNC(=O)c3ccco3)CC2)no1,test_scaffolds
CC(=O)N1CCN(Cc2ccc(OCc3nccn3C)cc2)CC1,test_scaffolds
CCCCNC(=O)C1CCN(C(=O)COc2c(C)cccc2C)CC1,test_scaffolds
CCCCNC(=O)C1CCN(C(=O)C(C)Oc2cccc(C)c2)CC1,test_scaffolds
CCCCNC(=O)C1CCN(C(=O)COc2ccc(C)cc2)CC1,test_scaffolds
CCCCNC(=O)C1CCN(C(=O)COc2ccc(C)cc2C)CC1,test_scaffolds
CCCCNC(=O)C1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CCCCNC(=O)C1CCN(C(=O)COc2ccc(C)c(C)c2)CC1,test_scaffolds
CCCCNC(=O)C1CCN(C(=O)COc2cc(C)ccc2C)CC1,test_scaffolds
CCCCNC(=O)C1CCN(C(=O)COc2ccccc2C#N)CC1,test_scaffolds
CC1CN(S(=O)(=O)NCCc2cnn(C)c2)CC(C)O1,test_scaffolds
Cc1cnc2c(S(=O)(=O)NCCc3cnn(C)c3)cccc2c1,test_scaffolds
CCCCNC(=O)C1CCN(C(=O)Cc2noc3ccccc23)CC1,test_scaffolds
CCCCNC(=O)C1CCN(C(=O)C2(C)CC2(Cl)Cl)CC1,test_scaffolds
CC1CCC(C(N)=O)CN1S(=O)(=O)c1ccc2c(c1)CCO2,test_scaffolds
N#Cc1ccc(NC(=O)N(Cc2cccc(O)c2)C2CC2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)N(Cc2cccc(O)c2)C2CC2)cc1,test_scaffolds
COCCn1cc(NC(=O)Nc2ccccc2)cn1,test_scaffolds
COCCn1cc(NC(=O)Nc2cccc(C)c2)cn1,test_scaffolds
Cc1csc(CNC(=O)C2CCCN(C(=O)N3CCCC3)C2)n1,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2nnc3n2CCCCC3)no1,test_scaffolds
CN(Cc1nnc2n1CCC2)C(=O)c1cc(Cl)c2c(c1)OCO2,test_scaffolds
CN(Cc1nnc2n1CCC2)C(=O)c1ccc2c(c1)CCO2,test_scaffolds
CC(C)(C)OC(=O)N1CC(C(=O)N2CC(F)C2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CC(F)CC1C(=O)N1CC(F)C1,test_scaffolds
COC(CNC(=O)Cn1ccccc1=O)c1ccccc1,test_scaffolds
COc1ccccc1N1CCN(Cc2c[nH]nc2-c2ccccc2)CC1,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)N2CCCC2c2ccncc2)C1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Nc1nccs1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCCn2c(C)nc3ccccc32)cc1,test_scaffolds
Cc1nn(CC(O)CN2CCOCC2)c(=O)c2ccccc12,test_scaffolds
O=C(Nc1nc(-c2cccc3ccccc23)n[nH]1)c1ccsc1,test_scaffolds
O=C(Nc1nccs1)N1CC=C(c2c[nH]c3ccccc23)CC1,test_scaffolds
Cn1ncc2c(=O)n(CC(O)COc3ccccc3)cnc21,test_scaffolds
CC(=O)c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
CCOc1ccc(OCC(O)Cn2cnc3c(cnn3C)c2=O)cc1,test_scaffolds
CC(C)c1ccccc1OCC(O)Cn1cnc2c(cnn2C)c1=O,test_scaffolds
C=CCc1ccccc1OCC(O)Cn1cnc2c(cnn2C)c1=O,test_scaffolds
CCc1cccc(OCC(O)Cn2cnc3c(cnn3C)c2=O)c1,test_scaffolds
CC(=O)c1cccc(OCC(O)Cn2cnc3c(cnn3C)c2=O)c1,test_scaffolds
Cc1cc(C)cc(OCC(O)Cn2cnc3c(cnn3C)c2=O)c1,test_scaffolds
Cn1ncc2c(=O)n(CC(O)COc3ccc(F)cc3)cnc21,test_scaffolds
Cn1ncc2c(=O)n(CC(O)COc3ccc(Cl)cc3)cnc21,test_scaffolds
COc1ccc(OCC(O)Cn2cnc3c(cnn3C)c2=O)cc1,test_scaffolds
Cc1ccc(OCC(O)Cn2cnc3c(cnn3C)c2=O)c(C)c1,test_scaffolds
Cc1ccc(C(O)(CCNC(=O)NCc2ccco2)C(F)(F)F)o1,test_scaffolds
CN(Cc1ccncc1)C(=O)Nc1cccc2ccccc12,test_scaffolds
O=C(NCc1cccs1)N1CCCC1c1ccncc1,test_scaffolds
CS(=O)(=O)N1CCC(NC(=O)NCCCN2CCCC2=O)CC1,test_scaffolds
O=C(Nc1nc2ccccc2s1)N1CCCC1c1ccncc1,test_scaffolds
O=C(NCCCn1nc2n(c1=O)CCCC2)c1ccc[nH]c1=O,test_scaffolds
CC1CCC(C(N)=O)CN1C(=O)COc1ccc(C#N)cc1,test_scaffolds
Cc1noc(NC(=O)CNC(=O)c2ccc(F)cc2F)n1,test_scaffolds
Cc1noc(NC(=O)CNC(=O)c2ccc(Cl)cc2Cl)n1,test_scaffolds
Cc1noc(NC(=O)CNC(=O)c2ccccc2Cl)n1,test_scaffolds
Cc1cccc(C(=O)NCC(=O)Nc2nc(C)no2)c1,test_scaffolds
Cc1cc(C)cc(C(=O)NCC(=O)Nc2nc(C)no2)c1,test_scaffolds
CCOc1ccc(C(=O)NCC(=O)Nc2nc(C)no2)cc1,test_scaffolds
Cc1noc(NC(=O)CNC(=O)c2ccc(C)c(C)c2)n1,test_scaffolds
Cc1noc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)n1,test_scaffolds
Cc1noc(NC(=O)CCC(=O)c2ccc(C)c(C)c2)n1,test_scaffolds
Cc1noc(NC(=O)c2cc3ccccc3oc2=O)n1,test_scaffolds
Cc1noc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)n1,test_scaffolds
Cc1noc(NC(=O)c2cccc(N3CCCC3=O)c2)n1,test_scaffolds
Cc1noc(NC(=O)CNC(=O)c2cccc(Br)c2)n1,test_scaffolds
CCOc1ccc(-c2nc(C(=O)Nc3nc(C)no3)cs2)cc1,test_scaffolds
CN(Cc1ccsc1)C(=O)c1nc(N2CCCC2)ncc1Cl,test_scaffolds
CC(C)CCN(C(=O)Cn1ccccc1=O)C1CC1,test_scaffolds
COC(=O)C1CC(OC(=O)Cc2ccccc2)CN1,test_scaffolds
COC(=O)C1CC(OC(=O)c2cccnc2)CN1,test_scaffolds
CNC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CCC(C)(CNC(=O)c1cc(-c2ccco2)on1)N1CCOCC1,test_scaffolds
O=C(CN(CC(F)(F)F)C1CC1)c1cccs1,test_scaffolds
CCc1ccc(C(=O)CN(CC(F)(F)F)C2CC2)s1,test_scaffolds
Cc1ccc(C(=O)CN(CC(F)(F)F)C2CC2)s1,test_scaffolds
O=C(CN(CC(F)(F)F)C1CC1)c1sccc1Br,test_scaffolds
Cc1cc(C)n(CCOC(=O)c2ccc(-c3nc(C)no3)cc2)n1,test_scaffolds
COCCOCCNC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
Nc1cccc(NC(=O)N(CC(F)(F)F)C2CC2)c1,test_scaffolds
Nc1cc(S(=O)(=O)N2CCC(O)C2)ccc1Cl,test_scaffolds
Cc1cc(NCc2ccncc2)ncc1Br,test_scaffolds
Cc1cc(Br)cnc1NCc1ccncc1,test_scaffolds
Cc1nnc(SCc2ccc(Cl)c3cccnc23)n1N,test_scaffolds
Cn1c(SCc2ccc(Cl)c3cccnc23)n[nH]c1=O,test_scaffolds
CC(C)c1nc(CC(=O)N2CCOCC2)cs1,test_scaffolds
CC(=O)N1CCN(C(=O)Cc2csc(C(C)C)n2)CC1,test_scaffolds
CC(C)(C)NC(=O)c1ccc(SCc2cccnc2)cc1,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2ccncc2)on1,test_scaffolds
CC(=O)N1CCCC(C(=O)N2CCCC2c2ccncc2)C1,test_scaffolds
COCCn1nc(C(=O)N2CCCC2c2ccncc2)ccc1=O,test_scaffolds
CC1CC1c1ccc(CCC(=O)N2CCCC2c2ccncc2)o1,test_scaffolds
CCCC(=O)Nc1cccc(NC(=O)NC2CC2)c1,test_scaffolds
Cc1cc(NCC2CCCCC2C)n2ncnc2n1,test_scaffolds
Cc1cc(C)c(C#N)c(N(C)Cc2cscn2)n1,test_scaffolds
CS(=O)(=O)c1cc(N)cc(C(=O)Nc2nncs2)c1,test_scaffolds
CC(OCCCNC(=O)C1CC1C)c1ccccc1,test_scaffolds
Nc1n[nH]cc1S(=O)(=O)NCC1CCCCO1,test_scaffolds
Cn1cc(S(=O)(=O)NCC2CCCCO2)c(N)n1,test_scaffolds
CCn1cc(S(=O)(=O)NCC2CCCCO2)c(N)n1,test_scaffolds
Nc1cc(S(N)(=O)=O)ccc1NCC1CCCCO1,test_scaffolds
CCOc1nc(NCC2CCCCO2)ccc1N,test_scaffolds
CC(C)Oc1nc(NCC2CCCCO2)ccc1N,test_scaffolds
CCCOc1nc(NCC2CCCCO2)ccc1N,test_scaffolds
CS(=O)(=O)c1ccc(NCC2CCCCO2)c(N)c1,test_scaffolds
Nc1ccc(NCC2CCCCO2)c(C(F)(F)F)c1,test_scaffolds
Nc1cc(NCC2CCCCO2)cc(S(N)(=O)=O)c1,test_scaffolds
Nc1cc(C(F)(F)F)ccc1NCC1CCCCO1,test_scaffolds
Nc1ccc(NCC2CCCCO2)cc1C(F)(F)F,test_scaffolds
NC(=O)c1cc(N)cnc1NCC1CCCCO1,test_scaffolds
O=C(NCC1CCCCO1)c1cc(Cl)ccn1,test_scaffolds
O=c1[nH]c(NCC2CCCCO2)cc2ccccc12,test_scaffolds
CCS(=O)(=O)c1ccc(NCC2CCCCO2)cc1,test_scaffolds
CS(=O)(=O)c1ccccc1NCC1CCCCO1,test_scaffolds
CCS(=O)(=O)c1ccccc1NCC1CCCCO1,test_scaffolds
NS(=O)(=O)c1ccc(NCC2CCCCO2)cc1,test_scaffolds
CNS(=O)(=O)c1ccc(NCC2CCCCO2)cc1,test_scaffolds
NS(=O)(=O)c1ccccc1NCC1CCCCO1,test_scaffolds
CNS(=O)(=O)c1ccccc1NCC1CCCCO1,test_scaffolds
O=C(NC1CCCC1)NC1CCN(C(=O)c2ccccc2F)CC1,test_scaffolds
Fc1c(F)c(F)c(NCC2CCCCO2)c(F)c1F,test_scaffolds
CCOC(=O)c1ccc(NCC2CCCCO2)nc1,test_scaffolds
FC(F)(F)c1cnc(NCC2CCCCO2)c(Cl)c1,test_scaffolds
FC(F)(F)c1ccc(NCC2CCCCO2)nc1,test_scaffolds
FC(F)(F)c1cccnc1NCC1CCCCO1,test_scaffolds
CCOC(=O)c1cccnc1NCC1CCCCO1,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)NCC1CCCCO1,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)NCC1CCCCO1,test_scaffolds
Nc1cccc(CCC(=O)NCC2CCCCO2)c1,test_scaffolds
Nc1ccccc1CCC(=O)NCC1CCCCO1,test_scaffolds
COC(=O)c1cc(N)ccc1NCC1CCCCO1,test_scaffolds
COC(=O)c1ccc(NCC2CCCCO2)c(N)c1,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(Cl)c(N)c1,test_scaffolds
CN(Cc1cscn1)C(=O)c1cc(N)ccc1Cl,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(Cl)cc1N,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(N)cc1Cl,test_scaffolds
Cc1cc(C(=O)N(C)Cc2cscn2)ccc1N,test_scaffolds
CN(Cc1cscn1)C(=O)c1cc(Cl)ccc1N,test_scaffolds
COc1ccc(C(=O)N(C)Cc2cscn2)cc1N,test_scaffolds
Cc1c(N)cccc1C(=O)N(C)Cc1cscn1,test_scaffolds
Cc1cccc(C(=O)N(C)Cc2cscn2)c1N,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2cscn2)cc1N,test_scaffolds
Cc1cccc(N)c1C(=O)N(C)Cc1cscn1,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(F)c(N)c1,test_scaffolds
CN(Cc1cscn1)C(=O)c1cc(N)ccc1F,test_scaffolds
Cc1c(N)cc(C(=O)N(C)Cc2cscn2)cc1F,test_scaffolds
CN(Cc1cscn1)C(=O)c1cc(F)ccc1N,test_scaffolds
COc1ccc(N)c(C(=O)N(C)Cc2cscn2)c1,test_scaffolds
CN(Cc1cscn1)C(=O)Cn1cnc(N)n1,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(Br)c(N)c1,test_scaffolds
COc1ccc(N)cc1C(=O)N(C)Cc1cscn1,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(N)cc1N,test_scaffolds
CN(Cc1cscn1)C(=O)c1cc(N)cc(N)c1,test_scaffolds
CN(Cc1cscn1)C(=O)c1cc(N)c(Cl)c(Cl)c1,test_scaffolds
CN(Cc1cscn1)C(=O)c1cc(N)c(F)cc1F,test_scaffolds
Cc1ccc(N)cc1C(=O)N(C)Cc1cscn1,test_scaffolds
COCCn1cc(NC(=O)NCc2cccs2)cn1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)NCc1cccs1,test_scaffolds
O=C(NCc1cccs1)Nc1cccc(OCc2cccnc2)c1,test_scaffolds
O=C(NCCNc1ncccn1)NCc1cccs1,test_scaffolds
CC(C)NC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
COc1ccccc1CN(CC1CCCO1)C(=O)NC(C)C,test_scaffolds
CC(C)NC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(C)NC(=O)N1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1,test_scaffolds
CC(C)NC(=O)NC(CN1CCCCCC1=O)c1ccccc1,test_scaffolds
Cc1nc(CNC(=O)NCc2ccco2)cs1,test_scaffolds
O=C(NCCCn1nc2n(c1=O)CCCC2)NCc1ccco1,test_scaffolds
COCCNC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
COCCNC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
COCCNC(=O)NCc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
COCCNC(=O)N1CCN(C(C)c2ccccc2Cl)CC1,test_scaffolds
CCC(C)NC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CCC(C)NC(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
COc1ccc(C(C)NC(=O)NC(C)c2ccccc2)cc1OC,test_scaffolds
CC(NC(=O)NC1CCCCNC1=O)c1ccccc1,test_scaffolds
N#Cc1ccc(NC2CCSc3ccc(F)cc32)nc1,test_scaffolds
COc1ccnc(NC(C)c2cccc(S(N)(=O)=O)c2)n1,test_scaffolds
N#Cc1ccc(NC2CCSc3ccc(Cl)cc32)nc1,test_scaffolds
CC1CCN(c2nnc(Sc3ccc(C#N)cn3)n2C2CC2)CC1,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3ccc(OC(C)C)nc3)CC2)no1,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3cccnc3N(C)C)CC2)no1,test_scaffolds
Cc1ccc(-n2cnnc2SCC(=O)Oc2cccc(C)c2)cc1,test_scaffolds
Cc1ccc(-n2cnnc2SCC(=O)Oc2ccccc2)cc1,test_scaffolds
CC(NC(=O)c1ccc(SCc2cccnc2)cc1)C(N)=O,test_scaffolds
Cc1cc(CN2CCN(C(=O)C(C)OCC(F)(F)F)CC2)on1,test_scaffolds
CC1CCCCC1CNS(=O)(=O)c1cccc(N)c1,test_scaffolds
CC1CCCCC1CNS(=O)(=O)c1ccc(N)cc1,test_scaffolds
CC1CCCCC1CNS(=O)(=O)c1ccccc1N,test_scaffolds
CC1CCCCC1CNS(=O)(=O)c1c[nH]nc1N,test_scaffolds
CC1CCCCC1CNS(=O)(=O)c1cn(C)nc1N,test_scaffolds
CN(Cc1cscn1)S(=O)(=O)c1cc(N)cs1,test_scaffolds
COc1nc(N(C)Cc2cscn2)ccc1N,test_scaffolds
CCOc1nc(N(C)Cc2cscn2)ccc1N,test_scaffolds
CC(C)Oc1nc(N(C)Cc2cscn2)ccc1N,test_scaffolds
CCCOc1nc(N(C)Cc2cscn2)ccc1N,test_scaffolds
COC(=O)CNC(=O)c1c2c(nc3ccc(C)cc13)CCCC2,test_scaffolds
CN(Cc1cscn1)c1ncc(N)cc1C(N)=O,test_scaffolds
O=C(NCc1ccc(Cl)cc1)NC1CCCCNC1=O,test_scaffolds
O=C(NCc1ccccc1)Nc1cccc(OCc2cccnc2)c1,test_scaffolds
CCC(C)NC(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,test_scaffolds
Cc1nc(CNC(=O)NC2CCCCC2)cs1,test_scaffolds
CN(C)C(=O)COc1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
CCCOc1ccc(CNC(=O)NCc2ccccc2)cc1,test_scaffolds
COC(=O)Nc1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
CCOc1cc(NC(=O)NC2CCCCC2)ccc1OC,test_scaffolds
O=C(NCCNc1ncccn1)NC1CCCCC1,test_scaffolds
CN(C)C(=O)COc1cccc(NC(=O)NCCc2ccccc2)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1,test_scaffolds
CCOc1cc(NC(=O)NCCc2ccccc2)ccc1OC,test_scaffolds
O=C(NCC1CC1)C1CCCN(C(=O)NCCc2ccccc2)C1,test_scaffolds
CS(=O)(=O)N1CCCN(C(=O)NCC2CCCO2)CC1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
Cc1ccc(Br)cc1NC(=O)NCC1CCCO1,test_scaffolds
COCCN(Cc1ccco1)C(=O)NCC1CCCO1,test_scaffolds
Nc1cc(CCCNC(=O)NCC2CCCO2)nn1-c1ccccc1,test_scaffolds
CCOc1cc(NC(=O)NCC2CCCO2)ccc1OC,test_scaffolds
CCOc1cc(F)ccc1NC(=O)NCC1CCCO1,test_scaffolds
N#Cc1c(F)cccc1N1CCN(C(=O)NCC2CCCO2)CC1,test_scaffolds
CN(Cc1cscn1)c1ccc2c(c1)NC(=O)C2=O,test_scaffolds
CC(=O)NCC1CCN(C(=O)NCC2CCCO2)CC1,test_scaffolds
CC(C)C(Sc1nnc(-c2ccco2)n1N)C(=O)NC1CCCC1,test_scaffolds
O=C(NCC1CCCO1)N1CCCC1c1nnc2ccccn12,test_scaffolds
CN(Cc1cscn1)c1ccc(Cl)c(CO)n1,test_scaffolds
CN(Cc1cscn1)c1ncc(CO)cc1Cl,test_scaffolds
Cc1nccn1-c1cc(CNC(=O)NCC2CCCO2)ccn1,test_scaffolds
Cc1ccc(-c2cc(CNC(=O)NCC3CCCO3)on2)cc1,test_scaffolds
O=C(NCc1cc(-c2ccccc2)no1)NCC1CCCO1,test_scaffolds
O=C(NCC1CCCO1)N1CCCC1c1cccs1,test_scaffolds
CCN(Cc1ccc2c(c1)OCO2)C(=O)NCC1CCCO1,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2cscn2)cc1O,test_scaffolds
CN(Cc1cscn1)CC1CNc2ccccc2O1,test_scaffolds
CNc1ccccc1C(=O)N(C)Cc1cscn1,test_scaffolds
CC1CCCCC1CNS(=O)(=O)c1ccc(O)cc1,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)NCC1CCCCC1C,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)NCC1CCCCC1C,test_scaffolds
O=C(NCCO)Nc1ccccc1-c1cccs1,test_scaffolds
CC(NC(=O)NCCO)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CN(Cc1cscn1)c1ccc(Br)cn1,test_scaffolds
O=C(NCCO)NCc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
O=C(NCCO)NC(c1ccc2c(c1)CCCC2)c1cccs1,test_scaffolds
O=C1OCCC1Oc1cc2c(cc1CO)OCO2,test_scaffolds
OCc1cc2c(cc1OCc1ccccn1)OCO2,test_scaffolds
NC(=O)C1(CNC(=O)NCCCN2CCCC2=O)CCOCC1,test_scaffolds
O=C(CCS(=O)(=O)c1ccc2c(c1)CCC2)NC(C1CC1)C1CC1,test_scaffolds
CCCCNC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CC(C)C(CNC(=O)NCc1ccccn1)Nc1ccccc1,test_scaffolds
O=C(NCc1ccc(-n2cccn2)cc1)NCc1ccccn1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)NCc3ccccn3)CC2)cc1,test_scaffolds
C=C(C)CN(CC)C(=O)c1ccc(SCc2cccnc2)cc1,test_scaffolds
COc1cc(CNC(=O)c2sccc2-n2cnnn2)ccn1,test_scaffolds
Cc1cc(C2CCCN2C(=O)NCc2ccccn2)on1,test_scaffolds
Cc1cc(CN(C)C(=O)NCc2ccncc2)no1,test_scaffolds
O=C(NCCNc1nc2ccccc2s1)NCc1ccncc1,test_scaffolds
O=C1CCc2cc(OC(=O)c3ccc4ccccc4n3)ccc2N1,test_scaffolds
Cc1ccnc2nc(C(=O)Oc3ccc4c(c3)CCC(=O)N4)nn12,test_scaffolds
O=C1CCc2cc(OC(=O)CCCOc3ccccc3)ccc2N1,test_scaffolds
N#CC1(C(=O)Oc2ccc3c(c2)CCC(=O)N3)CCCC1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)c1csc2ccccc12,test_scaffolds
Cn1cc(N)cc1C(=O)NCCOc1ccccc1,test_scaffolds
Cc1cccc(OCCNC(=O)c2cc(N)c[nH]2)c1,test_scaffolds
O=C(NCc1cccnc1)N1CCCCCC1c1ccncc1,test_scaffolds
COc1nc(NCCOc2ccccc2)ccc1N,test_scaffolds
N#Cc1cc(N)cnc1NCCOc1ccccc1,test_scaffolds
Nc1cc(Br)cnc1NCCOc1ccccc1,test_scaffolds
Cc1cccc(OCCNc2ncc(Br)cc2N)c1,test_scaffolds
O=C(NCCNc1ncc(Cl)cc1Cl)NCc1cccnc1,test_scaffolds
O=C(NCCCO)NCc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CC(C)C(Sc1nc2ccccc2o1)C(=O)NCC1CCCO1,test_scaffolds
CN(CCc1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
CC(C)CCNC(=O)N1CCC(C(=O)N2CC(C)OC(C)C2)CC1,test_scaffolds
CCCCCCNC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CC1COCCN1C(=O)c1ccc(OCc2ccccc2C#N)cc1,test_scaffolds
CC(Cn1cccn1)n1cnc2ccc(F)cc2c1=O,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2ccccc2)c(C(C)C)s1,test_scaffolds
O=C(Cc1n[nH]c(=O)c2ccccc12)NCCN1CCCCCC1=O,test_scaffolds
Cc1occc1C(=O)N1CCN(C(=O)COc2ccc(F)cc2)CC1,test_scaffolds
NC(=O)CCCNC(=O)C1(c2cccc(Cl)c2)CCCC1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)NCCCC(N)=O)s2)o1,test_scaffolds
NC(=O)CCCNC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
Cc1ccc2cc(C(=O)NCCCC(N)=O)c(C)nc2c1,test_scaffolds
NC(=O)CCCNC(=O)c1ccc(-c2ccccc2F)s1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)NCCCC(N)=O)cs2)o1,test_scaffolds
Cc1cc(C(=O)NCCCC(N)=O)c2ccc(F)cc2n1,test_scaffolds
NC(=O)CCCNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
C=CCNC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
C=CCNC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
C=CCNC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
NC(=O)CCCNC(=O)c1csc(-c2ccco2)n1,test_scaffolds
NC(=O)CCCNC(=O)Cc1csc(-c2ccco2)n1,test_scaffolds
Cc1ccc(-c2nc(C)sc2CC(=O)NCCCC(N)=O)cc1,test_scaffolds
NC(=O)CCCNC(=O)c1cnc2ccccn2c1=O,test_scaffolds
NC(=O)CCCNC(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
C=CCNC(=O)N1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1,test_scaffolds
Cc1nc2ccc(Cl)cc2cc1C(=O)NCCCC(N)=O,test_scaffolds
Cc1nn(C)c2sc(C(=O)NCCCC(N)=O)cc12,test_scaffolds
COc1ccc2nc(C(=O)NCCCC(N)=O)ccc2c1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)NCCCC(N)=O)cc2c1,test_scaffolds
NC(=O)CCCNC(=O)C1(c2cccc(C(F)(F)F)c2)CCCC1,test_scaffolds
CC(C)c1cc(C(=O)NCCCC(N)=O)c2ccccc2n1,test_scaffolds
NC(=O)CCCNC(=O)c1ccc(-c2ccc(Cl)cc2)s1,test_scaffolds
NC(=O)CCCNC(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
Cc1ccc(Sc2ncccc2C(=O)NCCCC(N)=O)cc1C,test_scaffolds
NC(=O)CCCNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
NC(=O)CCCNC(=O)CSc1nc2ccccc2o1,test_scaffolds
Cc1ccc2nc3c(c(C(=O)NCCCC(N)=O)c2c1)CCCC3,test_scaffolds
Cc1nc2cc(C(=O)NCCCC(N)=O)ccc2n1-c1ccccc1,test_scaffolds
NC(=O)CCCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
NC(=O)CCCNC(=O)C1(c2ccccc2F)CCCC1,test_scaffolds
NC(=O)CCCNC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
NC(=O)CCCNC(=O)c1ccc2ccccc2n1,test_scaffolds
CCOC(=O)c1ccn(-c2cccc(NC(=O)c3ccoc3C)c2)n1,test_scaffolds
O=C(NCc1ccccc1Cl)NC1CCCCNC1=O,test_scaffolds
O=C(NCc1cccc(Cl)c1)NC1CCCCNC1=O,test_scaffolds
CN(C)C(=O)COc1cccc(NC(=O)NC2CC2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1NC(=O)NC1CC1,test_scaffolds
CCOc1cc(NC(=O)NC2CC2)ccc1OC,test_scaffolds
CC(C)N(C)c1ccc(NC(=O)NC2CC2)cc1F,test_scaffolds
COc1ccc2[nH]cc(C3=CCN(C(=O)NC4CC4)CC3)c2c1,test_scaffolds
CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)NC1CC1,test_scaffolds
Cc1ccc(Br)cc1NC(=O)NC1CC1,test_scaffolds
O=C(NCCc1cccc(Cl)c1Cl)NC1CC1,test_scaffolds
O=C(NC1CC1)N1CCCC1c1nnc2ccccn12,test_scaffolds
O=C(NCc1ccsc1)c1ccc2ccccc2n1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)cc1,test_scaffolds
CN(C(=O)CNC(=O)Cc1ccccc1)c1ccc2ccccc2c1,test_scaffolds
CCNS(=O)(=O)c1ccc(C(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
C#CCNS(=O)(=O)c1cccc(C(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
O=C1CCc2cc(OCC(=O)NC(C3CC3)C3CC3)ccc2N1,test_scaffolds
CS(=O)c1ccc(C(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
CC(C)CNC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CC(C)C(Sc1nnc(-c2ccccc2)o1)C(=O)N1CCOCC1,test_scaffolds
CC(=O)c1ccc(-c2ccc(NS(C)(=O)=O)cc2)s1,test_scaffolds
Cc1ccc2c(n1)sc1c(=O)n(Cc3ccncn3)cnc12,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)N1CCC(C(N)=O)CC1,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)N2CCC(C(N)=O)CC2)n1,test_scaffolds
Cc1ccc(OCCCCNC(=O)N2CCC(C(N)=O)CC2)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)NCc2ccc(OC3CCCC3)nc2)CC1,test_scaffolds
CN(CCc1ccccc1)C(=O)NCCN1CCOCC1,test_scaffolds
COC(CNC(=O)NCCN1CCOCC1)c1ccccc1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)NCCN1CCOCC1,test_scaffolds
NC(=O)C1CCN(C(=O)NCc2cccc(Cn3cncn3)c2)CC1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)N(Cc2ccco2)C2CC2)cc1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)NC2CCCCNC2=O)cc1,test_scaffolds
Cn1[nH]c(=O)c2c(C(=O)NCC(=O)N3CCCC3)cc(C3CC3)nc21,test_scaffolds
Cc1cc(CN(C)C(=O)NC2CCCc3ccccc32)no1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)NC1CCCc2ccccc21,test_scaffolds
Cc1cc(C2CCCN2C(=O)NC2CCCc3ccccc32)on1,test_scaffolds
Cc1nc(CNC(=O)NC2CCC(O)CC2)cs1,test_scaffolds
O=C(NCCNc1ncccn1)NC1CCC(O)CC1,test_scaffolds
O=C(c1ccccc1)C1CCN(C(=O)NCCc2ccccn2)CC1,test_scaffolds
CC(c1cccs1)N(C)C(=O)NCCc1ccccn1,test_scaffolds
NC(=O)C1(CNC(=O)NCCc2ccccn2)CCOCC1,test_scaffolds
Cc1cc(C2CCCN2C(=O)NCCc2ccccn2)on1,test_scaffolds
O=C(NCc1ccnc(OCC(F)(F)F)c1)c1ccc(=O)[nH]c1,test_scaffolds
NC(=O)CCCNC(=O)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
O=C(NCc1ccsc1)c1ccc2[nH]nnc2c1,test_scaffolds
Cc1ccc(C)c(C(=O)CCC(=O)NCC2CC2C)c1,test_scaffolds
Cc1cc(Cl)cc2c(=O)n(C(C)Cn3cccn3)cnc12,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(F)cc1F)n2CC,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(C)c(O)c(C)c1)n2C,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC)c(O)c1)n2C,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(C)c1)n2C,test_scaffolds
CC1CC1CNC(=O)CSc1ccc2c(c1)CCC2,test_scaffolds
CC1CC1CNC(=O)c1ccc(N2CCNC2=O)cc1,test_scaffolds
Cc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N1CCCC1,test_scaffolds
CC(C)C(Sc1nncs1)C(=O)N1CCc2sccc2C1,test_scaffolds
C=CCN(Cc1cccs1)C(=O)NCCc1ccccn1,test_scaffolds
CCCCCC(C)NC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CCC(NS(=O)(=O)N1CCOCC1)c1cccc(Cl)c1,test_scaffolds
Cc1cc(CN(C)C(=O)NC2CCCCCC2)no1,test_scaffolds
COc1ccccc1S(=O)(=O)NCC1CC1C,test_scaffolds
CC1CC1CNS(=O)(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
O=C(NCCCc1ccccc1)N1CCC(C(=O)N2CCCC2)CC1,test_scaffolds
O=C(NCCCc1ccccc1)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
COc1ccc(CNC(=O)NC2CCCCNC2=O)cc1OC,test_scaffolds
CC(C)CCC(C)NC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CC(O)CNC(=O)NCc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccccc2OC)cc1O,test_scaffolds
O=C(C1CCC1)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
CC(NC(N)=O)C(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
CC(C)(C)CC(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
CCCC(C)C(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
CN(C)C(=O)CN(C)C(=O)c1ccc(SCc2cccnc2)cc1,test_scaffolds
CCOc1ccc(OC(=O)c2cccc(NC(C)=O)c2)cc1,test_scaffolds
CCOc1ccc(OC(=O)c2ccc(NC(C)=O)cc2)cc1,test_scaffolds
CCOc1ccc(OC(=O)c2nc3nc(C)cc(C)n3n2)cc1,test_scaffolds
CCCCN(C)C(=O)c1ccc(SCc2cccnc2)cc1,test_scaffolds
Cn1nc(C(=O)NCc2nc3ccccc3s2)ccc1=O,test_scaffolds
O=C(c1ccc2cc[nH]c2c1)N1CCCC1c1nc2ccccc2s1,test_scaffolds
CCC(NC(=O)C1CC1)c1ccc(Br)cc1,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)C2CC2C)cc1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
CNC(=O)Nc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
COc1cccc(COC(C)C(=O)Nc2ccnn2C(C)C)c1,test_scaffolds
NC(=O)Nc1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
CC(C)NC(=O)Nc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
NC(=O)COc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
O=c1c2cc(F)ccc2ncn1CC1COCCO1,test_scaffolds
CCCNC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CCCNC(=O)NCc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
O=C(NCC1CC1)C1CCCN(C(=O)NCCc2ccc(F)cc2)C1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NCCc2ccc(F)cc2)cc1,test_scaffolds
CCOc1cc(NC(=O)NCCc2ccc(F)cc2)ccc1OC,test_scaffolds
CC1CN(C(=O)NCc2nc3ccccc3[nH]2)CCO1,test_scaffolds
CN(C)c1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
O=C(NCCCn1cccn1)c1ccc(N2CCOC2=O)cc1,test_scaffolds
CCCc1nc(C)c(C(=O)NCCc2ccsc2)s1,test_scaffolds
COc1cccc(COC(C)C(=O)N(C)Cc2cc(C)on2)c1,test_scaffolds
Cc1cc(CN(C)C(=O)c2ccc3cc[nH]c3c2)no1,test_scaffolds
CC(C)c1nc(CC(=O)N2CCOCC2C)cs1,test_scaffolds
CCN(CC)C(=O)Cc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
CC(C)c1nc(CC(=O)Nc2nnc3ccccn23)cs1,test_scaffolds
COCCOc1cc(NC(=O)c2ccc3cc[nH]c3c2)ccc1OC,test_scaffolds
CCc1c(C)sc2ncn(C(C)c3nncn3CC)c(=O)c12,test_scaffolds
CCc1nn(C)c2c(=O)n(C3CCCCNC3=O)cnc12,test_scaffolds
CCC1CCCN(C(=O)c2ccc(SCc3cccnc3)cc2)C1,test_scaffolds
CC1CCCCC1NC(=O)NCc1ccc(Cn2ccnc2)cc1,test_scaffolds
COC(=O)Nc1ccc(NC(=O)NC2CCCCC2C)cc1,test_scaffolds
CC1CCCCC1NC(=O)Nc1cccc(OCC(=O)N(C)C)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NC2CCCCC2C)cc1,test_scaffolds
CCN(Cc1ccccc1NC(=O)c1ccc2cc[nH]c2c1)C(C)=O,test_scaffolds
O=C(CCCNC(=O)C1CC1)Nc1ccc2c(c1)oc1ccccc12,test_scaffolds
Cc1ccc(CNC(=O)NC2CCCCNC2=O)cc1,test_scaffolds
CC=CCOC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
O=C(NC1CCCc2[nH]c(=O)ccc21)c1ccco1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)NC1CCCc2[nH]c(=O)ccc21,test_scaffolds
O=C(Cc1ccccc1F)NC1CCCc2[nH]c(=O)ccc21,test_scaffolds
Cc1ccc(C(=O)NC2CCCc3[nH]c(=O)ccc32)o1,test_scaffolds
O=C(Cc1cccc(F)c1)NC1CCCc2[nH]c(=O)ccc21,test_scaffolds
COc1ccc(C)cc1CC(=O)NC1CCCc2[nH]c(=O)ccc21,test_scaffolds
Cc1ccoc1C(=O)NC1CCCc2[nH]c(=O)ccc21,test_scaffolds
O=C(NC1CCCc2[nH]c(=O)ccc21)c1cn(Cc2ccccc2)nn1,test_scaffolds
COc1ccc(OCCC(=O)Nc2cc(NC(C)=O)ccc2C)cc1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cc(NC(C)=O)ccc1C,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)CCOc2ccccc2F)c1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)CCn2cncn2)c1,test_scaffolds
COc1cccc(CNC(=O)N2CCCC2c2cc(C)no2)c1,test_scaffolds
COc1cccc(CNC(=O)NCc2ccc(OC)c(O)c2)c1,test_scaffolds
CC1CN(C(=O)C2CC=CCC2c2nc3ccccc3s2)CCO1,test_scaffolds
O=C(Cn1nc2ccccn2c1=O)Nc1ccccc1-c1ccccc1,test_scaffolds
CC1CCC(NC(=O)Nc2cccc(OCC(=O)N(C)C)c2)CC1,test_scaffolds
Cc1csc(=O)n1CCC(=O)Oc1ccc2c(c1)CCC(=O)N2,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)Cn1nc2ccccn2c1=O,test_scaffolds
COc1ccc(C(C)NC(=O)NCc2ccccc2F)cc1OC,test_scaffolds
CC(NC(=O)c1cccc2cn[nH]c12)c1nc2ccccc2[nH]1,test_scaffolds
CN(Cc1ccc(F)cc1F)C(=O)Cc1cccc(F)c1,test_scaffolds
COc1ccccc1CC(=O)N(C)Cc1ccc(F)cc1F,test_scaffolds
Cc1nc(CNC(=O)NCCc2ccc3c(c2)OCCO3)cs1,test_scaffolds
CCc1ccc2ncn(CC3CCN(C(=O)C4CC4)CC3)c(=O)c2c1,test_scaffolds
O=C(CCc1nnc(-c2ccsc2)o1)OCc1cccc(F)c1,test_scaffolds
O=C(CCc1nnc(-c2ccsc2)o1)OCc1ccc(F)cc1,test_scaffolds
COC(=O)CCC(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
COC(=O)CCC(=O)Nc1cnc2ccccc2c1,test_scaffolds
O=C(NCc1ccc(OCC(F)(F)F)nc1)c1ccco1,test_scaffolds
Cc1cc(C(=O)NCc2ccc(OCC(F)(F)F)nc2)on1,test_scaffolds
Cc1ccoc1C(=O)NCc1ccc(OCC(F)(F)F)nc1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NCCOc2ccc(C)cc2)cc1,test_scaffolds
Cc1ccc(OCCNC(=O)N(C)CCc2ccccn2)cc1,test_scaffolds
CCN(CC)C(=O)NCC(c1cccs1)N1CCOCC1,test_scaffolds
CC(C#N)CN(C)C(=O)NCC(c1cccs1)N1CCOCC1,test_scaffolds
CCCCN(C)C(=O)NCC(c1cccs1)N1CCOCC1,test_scaffolds
COC(=O)CCC(=O)Nc1cccc2cccnc12,test_scaffolds
CC(NC(=O)NC1CCCN(c2ncccn2)C1)c1ccc(F)cc1,test_scaffolds
COc1cc(C#N)ccc1OCCOc1ccccc1C#N,test_scaffolds
CC(=O)Nc1ccccc1OCCOc1cccc(C#N)c1,test_scaffolds
N#Cc1ccc(OCCCSc2nnnn2-c2ccccc2)cc1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1ccc(SC(F)F)cc1,test_scaffolds
O=C(Nc1ccc(SC(F)F)cc1)NC1CC1,test_scaffolds
CN(Cc1ccccc1OC(F)(F)F)C(=O)C1CC1,test_scaffolds
CC(Cn1cccn1)n1cnc2cccc(F)c2c1=O,test_scaffolds
O=c1c2ccc(F)cc2ncn1CC1COCCO1,test_scaffolds
CCC(C)(CNC(=O)Nc1nncs1)N1CCOCC1,test_scaffolds
CC1CN(C(C)CNC(=O)Nc2nncs2)CC(C)O1,test_scaffolds
O=C(NCC(c1ccccc1)N1CCOCC1)Nc1nncs1,test_scaffolds
O=C(Nc1ccccc1)C1CCN(C(=O)Nc2nncs2)CC1,test_scaffolds
O=C(NCCCSc1ccc(F)cc1)Nc1nncs1,test_scaffolds
CN(C(=O)Nc1nncs1)C1CCc2ccccc21,test_scaffolds
COc1ccc(OC)c(C2CCCN2C(=O)Nc2nncs2)c1,test_scaffolds
O=C(NCc1ccc(-n2cccn2)nc1)Nc1nncs1,test_scaffolds
CC(C)CN1CCOC(CNC(=O)Nc2nncs2)C1,test_scaffolds
O=C(Nc1nncs1)N1CCN(CCOc2ccccc2)CC1,test_scaffolds
O=C(Nc1nncs1)NC1CCc2ccccc21,test_scaffolds
CC1c2cccn2CCN1C(=O)Nc1nncs1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Nc1cccc(Br)c1,test_scaffolds
CC(C)CC(CNC(=O)Nc1nncs1)N1CCOCC1,test_scaffolds
COCc1noc(Cn2cnc3ccc(C)cc3c2=O)n1,test_scaffolds
CCc1ccc2ncn(Cc3cc(C)n[nH]3)c(=O)c2c1,test_scaffolds
CC(=O)NCCNC(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
COc1ccccc1C(O)CNC(=O)Nc1ccc(C)cc1C,test_scaffolds
Cc1ccc(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)NCC(O)c2ccc(F)cc2F)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)NC(C)C2CCCO2)cc1,test_scaffolds
O=C(NCC(O)c1ccc(F)c(F)c1)Nc1ccccc1Cl,test_scaffolds
Cc1cc(C)c(NC(=O)N(CC(C)C)C2CC2)c(C)c1,test_scaffolds
COc1ccc(OCCNC(=O)Nc2c(C)cc(C)cc2C)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)NCC(O)c2ccc(F)cc2F)c(C)c1,test_scaffolds
O=C(NCC1CCCO1)Nc1cc(Cl)ccc1Cl,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1cccc(F)c1,test_scaffolds
Cc1ccc(C(O)CNC(=O)Nc2cccc(F)c2)cc1,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)Nc2cccc(F)c2)cc1,test_scaffolds
CCc1cccc(C)c1NC(=O)N(C)Cc1c(C)noc1C,test_scaffolds
CCc1cccc(C)c1NC(=O)NCCOc1cccc(OC)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)NCC1CCCO1,test_scaffolds
CSc1cccc(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
CSc1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1ccccc1C(F)(F)F,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1ccccc1C(F)(F)F,test_scaffolds
CN(CCc1ccccn1)C(=O)NCCOc1ccccc1,test_scaffolds
O=C(NCC(O)COc1ccccc1)Nc1nccs1,test_scaffolds
CN(CCc1ccccc1)C(=O)NCC(C)(C)N1CCOCC1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)NCC(C)(C)N1CCOCC1,test_scaffolds
O=C(NCCCn1cccn1)Nc1cccc2cnccc12,test_scaffolds
O=C(Nc1cccc2cnccc12)NC(C1CC1)C1CC1,test_scaffolds
O=C(Nc1cccc2cnccc12)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
CC(NC(=O)NCc1ccc2c(c1)OCCO2)c1nncn1C,test_scaffolds
Cc1nc(CNC(=O)NC2CCOc3ccccc32)cs1,test_scaffolds
O=C(NCc1ccc(-n2cccn2)cc1)NC1CCOc2ccccc21,test_scaffolds
O=C(NC1CCCCNC1=O)NC1CCOc2ccccc21,test_scaffolds
CC(NC(=O)NC1CCOc2ccccc21)c1nncn1C,test_scaffolds
O=C(NCCCOCC1CCCO1)NC1CCOc2ccccc21,test_scaffolds
COc1ccc(Cl)cc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)NCC1CCCO1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)NCC1CCCO1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1ccc(Cl)cc1Cl,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1ccc(Cl)cc1Cl,test_scaffolds
CC(NC(=O)NCCc1cnn(C)c1)c1ccccn1,test_scaffolds
Cc1cc(C2CCCN2C(=O)NC(C)c2ccccn2)on1,test_scaffolds
Cc1cc(CN(C)C(=O)NC(C)c2ccncc2)no1,test_scaffolds
CN(C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCN(C(=O)Nc1ccc(C)cc1Cl)C1CC1,test_scaffolds
Cc1ccc(NC(=O)N(C)Cc2c(C)noc2C)c(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)NCC(=O)N2CCCC2)c(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)NCC2CCCO2)c(Cl)c1,test_scaffolds
CCCCc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
C#CCn1cc(C(=O)OCC)c(=O)c2cc3c(cc21)OCO3,test_scaffolds
CC1CCCC(NC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)C1,test_scaffolds
c1ccc(SC2CCCC3(C2)OCCO3)cc1,test_scaffolds
Cn1c(=O)n2n(c1=O)C1C=CC2C23C=CC=CC12CCCC3,test_scaffolds
CC(=O)OC1(C#N)CC2C=CC1(COCc1ccccc1)O2,test_scaffolds
CCC(C)C(NC(=O)COc1ccc(Cl)c2cccnc12)C(N)=O,test_scaffolds
O=C(c1ccccc1)c1ccc(C2OCCO2)s1,test_scaffolds
COc1ccccc1C(=O)c1ccc(C2OCCO2)s1,test_scaffolds
COc1cccc(C(=O)c2ccc(C3OCCO3)s2)c1,test_scaffolds
COc1ccc(C(=O)c2ccc(C3OCCO3)s2)cc1,test_scaffolds
O=C(c1ccc(C2OCCO2)s1)c1ccccc1F,test_scaffolds
O=C(c1cccc(F)c1)c1ccc(C2OCCO2)s1,test_scaffolds
O=C(c1ccc(F)cc1)c1ccc(C2OCCO2)s1,test_scaffolds
N#Cc1cccc(C(=O)c2ccc(C3OCCO3)s2)c1,test_scaffolds
N#Cc1ccc(C(=O)c2ccc(C3OCCO3)s2)cc1,test_scaffolds
COc1cccc(C(=O)c2ccc(C3OCCO3)s2)c1OC,test_scaffolds
COc1ccc(C(=O)c2ccc(C3OCCO3)s2)c(OC)c1,test_scaffolds
COc1ccc(OC)c(C(=O)c2ccc(C3OCCO3)s2)c1,test_scaffolds
COc1cccc(OC)c1C(=O)c1ccc(C2OCCO2)s1,test_scaffolds
COc1ccc(C(=O)c2ccc(C3OCCO3)s2)cc1OC,test_scaffolds
COc1cc(OC)cc(C(=O)c2ccc(C3OCCO3)s2)c1,test_scaffolds
COC(=O)c1ccc(C(=O)c2cccnc2OC)o1,test_scaffolds
COC(=O)c1ccc(C(=O)c2ccc(OC)nc2)o1,test_scaffolds
O=C(c1ccccc1)c1ccc(CN2CCOCC2)cc1,test_scaffolds
Cc1ccccc1C(=O)c1ccc(CN2CCOCC2)cc1,test_scaffolds
Cc1cccc(C(=O)c2ccc(CN3CCOCC3)cc2)c1,test_scaffolds
Cc1ccc(C(=O)c2ccc(CN3CCOCC3)cc2)cc1,test_scaffolds
COc1ccccc1C(=O)c1ccc(CN2CCOCC2)cc1,test_scaffolds
COc1cccc(C(=O)c2ccc(CN3CCOCC3)cc2)c1,test_scaffolds
COc1ccc(C(=O)c2ccc(CN3CCOCC3)cc2)cc1,test_scaffolds
N#Cc1ccccc1C(=O)c1ccc(CN2CCOCC2)cc1,test_scaffolds
N#Cc1cccc(C(=O)c2ccc(CN3CCOCC3)cc2)c1,test_scaffolds
N#Cc1ccc(C(=O)c2ccc(CN3CCOCC3)cc2)cc1,test_scaffolds
CSc1ccccc1C(=O)c1ccc(CN2CCOCC2)cc1,test_scaffolds
CSc1ccc(C(=O)c2ccc(CN3CCOCC3)cc2)cc1,test_scaffolds
O=C(c1ccc(CN2CCOCC2)cc1)c1cccc(F)c1,test_scaffolds
O=C(c1ccc(F)cc1)c1ccc(CN2CCOCC2)cc1,test_scaffolds
O=C(c1ccc(CN2CCOCC2)cc1)c1ccccc1F,test_scaffolds
O=C(c1ccc(CN2CCOCC2)cc1)c1ccc(F)cc1F,test_scaffolds
O=C(c1ccc(CN2CCOCC2)cc1)c1ccc(F)c(F)c1,test_scaffolds
O=C(c1ccc(CN2CCOCC2)cc1)c1cc(F)cc(F)c1,test_scaffolds
O=C(c1ccc(CN2CCOCC2)cc1)c1cc(F)c(F)c(F)c1,test_scaffolds
COc1ccc(C2OCCO2)cc1Br,test_scaffolds
COc1ccc(Br)cc1C1OCCO1,test_scaffolds
CC1(C)COC(CCCC(=O)c2ccccc2)OC1,test_scaffolds
CC1(c2ccc(C3(C)OCCO3)cc2)OCCO1,test_scaffolds
O=C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCN1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(OC(=O)c2ccc(F)cc2)CC1,test_scaffolds
CC1CCC(NC(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1,test_scaffolds
CC1CCCCC1NC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,test_scaffolds
CN(C)S(=O)(=O)c1cc(NC(=O)NC2CC2)ccc1Cl,test_scaffolds
Cc1ccsc1CNC(=O)N1CCc2ccccc21,test_scaffolds
O=C(NCc1cn2cc(Cl)ccc2n1)N1CCc2ccccc21,test_scaffolds
O=C(NCc1cn2ccccc2n1)N1CCc2ccccc21,test_scaffolds
CC1CCC(NC(=O)Nc2ccc(F)c(F)c2F)CC1,test_scaffolds
CN(CCCNC(=O)Nc1cn[nH]c1)c1ccccc1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(F)c(F)c1F,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1cc(F)ccc1F,test_scaffolds
COc1cccc(OCCNC(=O)Nc2cc(F)ccc2F)c1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1cc(F)ccc1F,test_scaffolds
COc1ccc(CCNC(=O)Nc2cc(F)ccc2F)cc1OC,test_scaffolds
O=C(NCC1CCCO1)Nc1cc(F)ccc1F,test_scaffolds
O=C(Nc1cc(F)ccc1F)N1CCCCCC1,test_scaffolds
CC(=O)c1cccc(NC(=O)N(C)Cc2c(C)noc2C)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)N(CC(C)C)C2CC2)c1,test_scaffolds
Cc1csc(NC(=O)N(C)CCCOc2ccccc2)n1,test_scaffolds
CCC1c2ccsc2CCN1C(=O)Nc1nc(C)cs1,test_scaffolds
Cc1csc(NC(=O)NCCc2cn3ccccc3n2)n1,test_scaffolds
CC(Sc1nnc(C(C)(C)C)o1)c1nnc(-c2cccs2)o1,test_scaffolds
Cc1csc(NC(=O)NCCc2nc3ccccc3s2)n1,test_scaffolds
Cc1csc(NC(=O)N2CCN(C(=O)c3cccs3)CC2)n1,test_scaffolds
Cc1csc(NC(=O)NCCCOc2ccccc2)n1,test_scaffolds
COc1ncccc1CNC(=O)Nc1nc(C)cs1,test_scaffolds
Cc1csc(NC(=O)NCc2cccnc2OCC(F)(F)F)n1,test_scaffolds
Cc1csc(NC(=O)NCc2cccc(NC(=O)C3CCC3)c2)n1,test_scaffolds
COc1ccc(C2CCCN2C(=O)Nc2nc(C)cs2)cc1OC,test_scaffolds
Cc1csc(NC(=O)NCC(=O)N2CCCC2)n1,test_scaffolds
Cc1csc(NC(=O)N2CCc3sccc3C2)n1,test_scaffolds
Cc1csc(NC(=O)N2CCCC2c2ccc(F)cc2)n1,test_scaffolds
Cc1csc(NC(=O)NCCc2nnc3n2CCCCC3)n1,test_scaffolds
COc1ccc(CNC(=O)Nc2nc(C)cs2)cn1,test_scaffolds
Cc1csc(NC(=O)N2CCN(Cc3cccnc3)CC2)n1,test_scaffolds
Cc1csc(NC(=O)N2CCCC2c2ccccc2)n1,test_scaffolds
Cn1c(CSc2nc3ncccn3n2)nc2cc(Cl)ccc21,test_scaffolds
CSc1cc(C(=O)CSc2nc(C)n[nH]2)ccc1NC(C)=O,test_scaffolds
Cc1noc(NC(=O)Cc2csc(-c3ccc(C)o3)n2)n1,test_scaffolds
Cc1noc(NC(=O)CCN2C(=O)C(C)Oc3ccccc32)n1,test_scaffolds
CC(=O)Nc1nc2ccc(NC(=O)c3ccc(C)s3)cc2s1,test_scaffolds
Cc1csc(NC(=O)NCc2ccccc2Cn2cccn2)n1,test_scaffolds
CCOc1ccc(C2CCCN2C(=O)Nc2nc(C)cs2)cc1,test_scaffolds
COc1ccc(OC)c(C2CCCN2C(=O)Nc2nc(C)cs2)c1,test_scaffolds
Cc1csc(NC(=O)NCCCn2cnc3ccccc32)n1,test_scaffolds
Cc1csc(NC(=O)N(C)Cc2cnn(C)c2)n1,test_scaffolds
COc1ccc(C2CCCN2C(=O)Nc2nc(C)cs2)cc1,test_scaffolds
Cc1csc(NC(=O)NCCC2=CCCCC2)n1,test_scaffolds
Cc1csc(NC(=O)N2CCc3ccccc3C2)n1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Nc1ccc(Br)cc1F,test_scaffolds
O=C(Nc1ccc(Br)cc1F)NC1CC1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(Br)cc1F,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1ccc(F)cc1Cl,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1ccc(F)cc1Cl,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(F)cc1Cl,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1cccc(Cl)c1Cl,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1cccc(Cl)c1Cl,test_scaffolds
CC(NC(=O)Nc1c(F)cccc1F)c1ccc2c(c1)OCCO2,test_scaffolds
COc1cccc(OCCNC(=O)Nc2c(F)cccc2F)c1,test_scaffolds
O=C(NCCc1ccccc1)Nc1c(F)cccc1F,test_scaffolds
O=C(Nc1c(F)cccc1F)NC1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1c(F)cccc1F,test_scaffolds
COc1ccccc1CCNC(=O)Nc1c(F)cccc1F,test_scaffolds
COc1ccc(CCNC(=O)Nc2c(F)cccc2F)cc1OC,test_scaffolds
O=C(NCC1CCCO1)Nc1c(F)cccc1F,test_scaffolds
O=C(Nc1c(F)cccc1F)N1CCCCCC1,test_scaffolds
COc1ccc(OCCNC(=O)Nc2ccc(F)c(F)c2)cc1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
COc1ccc(NC(=O)N(CC(C)C)C2CC2)cc1OC,test_scaffolds
COc1ccc(NC(=O)NCCOc2ccc(C)cc2)cc1OC,test_scaffolds
COc1ccc(NC(=O)N(C)CCOc2cccc(C)c2)cc1OC,test_scaffolds
Cc1cnc(NC(=O)COc2ccc(Cl)c3cccnc23)s1,test_scaffolds
CC(Oc1ccccc1)C(=O)Nc1cnn(CC2CCCO2)c1,test_scaffolds
Cc1nc(N(C)CC(N)=O)c2c(-c3cccs3)csc2n1,test_scaffolds
Cc1cccc(NC(=O)Nc2cnn(CC(N)=O)c2)c1,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(Cl)c2)cn1,test_scaffolds
NC(=O)Cn1cc(NC(=O)Nc2cccc(Cl)c2)cn1,test_scaffolds
NC(=O)Cn1cc(NC(=O)Nc2ccccc2)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cn1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)CSc3nncs3)CC2)c1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
COc1ccc(OC)c(NC(=O)NCCOc2cccc(F)c2)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)NCCOc2ccc(F)cc2)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)NCCc2ccccc2OC)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)N2CCCCCC2)c1,test_scaffolds
Cc1ccc(CC(=O)NC(C)c2ccccc2NS(C)(=O)=O)cc1,test_scaffolds
CC(NC(=O)NCCCn1nc2n(c1=O)CCCC2)c1cccs1,test_scaffolds
CC(NC(=O)NCCc1cnn(C)c1)c1cccs1,test_scaffolds
CC(NC(=O)NCCNc1ncccn1)c1cccs1,test_scaffolds
NC(=O)c1cccc(NCc2cc(=O)oc3ccc4ccccc4c23)c1,test_scaffolds
CC1CN(C(=O)C(C)N2CC(C)OC(C)C2)CC(C)O1,test_scaffolds
CC1CN(C(C)C(=O)N(C)c2ccccc2)CC(C)O1,test_scaffolds
CC1CN(C(=O)C(C)N2CCOCC2)CC(C)O1,test_scaffolds
CCOC(=O)N1CCN(C(C)C(=O)N(C)c2ccccc2)CC1,test_scaffolds
O=C(Nc1ccc(F)cc1)C(NCCc1ccccn1)c1ccccc1,test_scaffolds
CC(NCc1ccc(F)cc1)C(=O)NCc1ccccc1,test_scaffolds
Cc1ccc(CNC(C)C(=O)NCc2ccccc2)cc1,test_scaffolds
CC1(C)C2CCC1(C)C(NC(=O)NCCNC(=O)C1CC1)C2,test_scaffolds
Cc1cc(CN(C)C(=O)NCCNC(=O)C2CC2)no1,test_scaffolds
CCN(Cc1ccco1)C(=O)NCCNC(=O)C1CC1,test_scaffolds
CN(CCc1ccccc1)C(=O)NCCCN1CCCCCC1=O,test_scaffolds
Cc1cccnc1NC(=O)NCCNC(=O)C1CC1,test_scaffolds
O=C(NCCc1cccs1)NC1CCCN(c2ncccn2)C1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
CC(C)(C)c1ccccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
COc1cc(CNC(=O)Nc2cccc3c2CCCC3)ccn1,test_scaffolds
CN(Cc1ccncc1)C(=O)Nc1cccc2c1CCCC2,test_scaffolds
O=C(NCc1nnc2n1CCC2)Nc1cccc2c1CCCC2,test_scaffolds
O=C(NCc1ccncc1)Nc1cccc2c1CCCC2,test_scaffolds
CSc1ccccc1NC(=O)N1CCCCCC1,test_scaffolds
CCN(CC)S(=O)(=O)c1cc(NC(=O)NC2CC2)ccc1C,test_scaffolds
O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)NC1CC1,test_scaffolds
Cc1ccc(NC(=O)NCC2CCCO2)c(Br)c1,test_scaffolds
N#Cc1cccc(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1,test_scaffolds
COc1ccc(NC(=O)N(C)Cc2c(C)noc2C)c(OC)c1,test_scaffolds
COc1ccc(NC(=O)NC2CCCC(C)C2)c(OC)c1,test_scaffolds
COc1ccc(NC(=O)NCC(=O)N2CCCC2)c(OC)c1,test_scaffolds
COc1ccc(NC(=O)NCC(OC)c2ccccc2)c(OC)c1,test_scaffolds
CCN(C(=O)Nc1ccc(OC)c(Cl)c1)C1CC1,test_scaffolds
CCOc1ccccc1NC(=O)NCC(O)c1ccc(C)cc1,test_scaffolds
CCc1cccc(CC)c1NC(=O)NCC(O)c1ccccc1OC,test_scaffolds
CCc1cccc(CC)c1NC(=O)NC(C)C1CCCO1,test_scaffolds
CCc1nnc(NC(=O)NCC2CCOC2)s1,test_scaffolds
CCc1nnc(NC(=O)NCCC2CCCCC2)s1,test_scaffolds
CCc1nnc(NC(=O)NC(C)C2CCCO2)s1,test_scaffolds
CCc1nnc(NC(=O)NCC(=O)NC2CC2)s1,test_scaffolds
CCc1nnc(NC(=O)NCCCSc2ccc(F)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)NCCNC(=O)c2ccco2)s1,test_scaffolds
CCc1nnc(NC(=O)NCCCSc2ccccc2)s1,test_scaffolds
CCc1nnc(NC(=O)NCC(C)N2CCOCC2)s1,test_scaffolds
CCc1nnc(NC(=O)NCC(CC(C)C)N2CCOCC2)s1,test_scaffolds
CCc1nnc(NC(=O)NCC(C(C)C)N2CCOCC2)s1,test_scaffolds
CCc1nnc(NC(=O)N2CCCC2c2ccc(F)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)NCc2ccccc2Cn2cccn2)s1,test_scaffolds
CCc1nnc(NC(=O)NC2CCc3ccccc32)s1,test_scaffolds
CCc1nnc(NC(=O)N2CCCC2c2ccc(OC)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)NCC(C)(C)N2CCOCC2)s1,test_scaffolds
CCc1nnc(NC(=O)NCC2CCCO2)s1,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)N(C)Cc1c(C)noc1C,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)NC(C)C1CCCO1,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
Cc1cccc(C)c1NC(=O)NC(C)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1cccc(C)c1NC(=O)NC1CCCC(C)C1,test_scaffolds
Cc1cccc(C)c1NC(=O)N(CC(C)C)C1CC1,test_scaffolds
COc1ccc(OCCNC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)NCCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)NC1CCC(C)CC1,test_scaffolds
COc1ccc(OCCNC(=O)Nc2nnc(C3CC3)s2)cc1,test_scaffolds
CN(Cc1ccc2c(c1)OCCO2)C(=O)Nc1nnc(C2CC2)s1,test_scaffolds
O=C(NCc1ccc2c(c1)OCCO2)Nc1nnc(C2CC2)s1,test_scaffolds
O=C(Nc1nnc(C2CC2)s1)N(Cc1ccccn1)C1CC1,test_scaffolds
COc1ccc(CN(C(=O)Nc2nnc(C3CC3)s2)C2CC2)cc1,test_scaffolds
CC(=O)N1CCN(C(=O)Nc2nnc(C3CC3)s2)CC1,test_scaffolds
CC(C)Cc1nnc(NC(=O)NCC2CCOC2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)NC(C)C2CCCO2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)NCCNC(=O)c2ccco2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)NCC(=O)NC2CC2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)NCC(C)N2CCOCC2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)NC2CCc3ccccc32)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)NCC(C)(C)N2CCOCC2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)NCC2CCCO2)s1,test_scaffolds
Cc1nc2ccc(NC(=O)N3CCOC(C)C3)cc2s1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
CCCCc1nnc(NC(=O)NCC2CCOC2)s1,test_scaffolds
CCCCc1nnc(NC(=O)NC(C)C2CCCO2)s1,test_scaffolds
CCCCc1nnc(NC(=O)NCC(=O)NC2CC2)s1,test_scaffolds
CCCCc1nnc(NC(=O)NC2CCc3ccccc32)s1,test_scaffolds
CCCCc1nnc(NC(=O)NCC2CCCO2)s1,test_scaffolds
Cc1cnc(NC(=O)NCCCOc2ccccc2)s1,test_scaffolds
Cc1cnc(NC(=O)NCc2cccnc2OCC(F)(F)F)s1,test_scaffolds
Cc1cnc(NC(=O)NCC(=O)N2CCCC2)s1,test_scaffolds
Cc1cnc(NC(=O)N(C)Cc2cnn(C)c2)s1,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)N(C)Cc2c(C)noc2C)c1,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)NCC2CCCO2)c1,test_scaffolds
CCc1ccc(Cl)c(CC)c1NC(=O)NC1CC1,test_scaffolds
CCc1ccc(Cl)c(CC)c1NC(=O)NCC1CCCO1,test_scaffolds
O=C(NCc1cccc(Cn2ccnc2)c1)Nc1ccc2c(c1)CCC2,test_scaffolds
CN(Cc1ccncc1)C(=O)Nc1ccc2c(c1)CCC2,test_scaffolds
CS(=O)(=O)N1CCCN(C(=O)Nc2ccc3c(c2)CCC3)CC1,test_scaffolds
CC(C)C(CNC(=O)Nc1ccc2c(c1)CCC2)N1CCOCC1,test_scaffolds
O=C(NCc1nnc2n1CCC2)Nc1ccc2c(c1)CCC2,test_scaffolds
O=C(NCc1nnc2n1CCCCC2)Nc1ccc2c(c1)CCC2,test_scaffolds
O=C(NCCCN1CCCCCC1=O)Nc1ccc2c(c1)CCC2,test_scaffolds
O=C(NCCc1ccccn1)Nc1ccc2c(c1)CCC2,test_scaffolds
O=C(NCc1ccncc1)Nc1ccc2c(c1)CCC2,test_scaffolds
COC(=O)Cc1csc(NC(=O)N(CC(C)C)C2CC2)n1,test_scaffolds
COC(=O)Cc1csc(NC(=O)NC2CC2)n1,test_scaffolds
COC(=O)Cc1csc(NC(=O)N2CCc3ccccc3C2)n1,test_scaffolds
CC(Sc1ncccn1)C(=O)N1CCNCC1,test_scaffolds
COc1cc(C)c(NC(=O)NCCOc2cccc(F)c2)cc1OC,test_scaffolds
COc1cc(C)c(NC(=O)N(CC(C)C)C2CC2)cc1OC,test_scaffolds
CCCCCc1nnc(NC(=O)NCC2CCOC2)s1,test_scaffolds
CCCCCc1nnc(NC(=O)NC(C)C2CCCO2)s1,test_scaffolds
CCCCCc1nnc(NC(=O)NCC2CCCO2)s1,test_scaffolds
Cc1nnc(NC(=O)NC(C)C2CCCO2)s1,test_scaffolds
Cc1nnc(NC(=O)NCC(c2ccccc2)N2CCOCC2)s1,test_scaffolds
Cc1nnc(NC(=O)NCCN2CC(C)OC(C)C2)s1,test_scaffolds
Cc1nnc(NC(=O)NC2CCc3ccccc32)s1,test_scaffolds
COC(=O)C(C)Nc1nc2c(cc1C#N)CCCC2,test_scaffolds
Cc1nnc(NC(=O)N2CCn3cccc3C2C)s1,test_scaffolds
CC1CCCC(NC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1ccc(S(C)(=O)=O)cc1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)NCCc2cccc(F)c2)cc1,test_scaffolds
CC(C)(CNC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1ccccc1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)NCCc2ccc(F)cc2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(Br)cc1Cl,test_scaffolds
CC(C)OC(=O)CCNC(=O)Nc1cccc2ncccc12,test_scaffolds
CC1CN(C(=O)Nc2cccc3ncccc23)CC(C)O1,test_scaffolds
Cc1cc(NC(=O)N(Cc2ccc(C3CC3C)o2)C2CC2)n(C)n1,test_scaffolds
Cc1cc(NC(=O)NC(C)c2ccncc2)n(C)n1,test_scaffolds
Cc1cc(NC(=O)NCC2(N3CCOCC3)CCCCC2)n(C)n1,test_scaffolds
Cc1cc(NC(=O)NCCC2=CCCCC2)n(C)n1,test_scaffolds
Cc1cc(NC(=O)NC2CCCCCC2)n(C)n1,test_scaffolds
Cc1cc(NC(=O)NCCc2ccccn2)n(C)n1,test_scaffolds
COC(=O)C(Nc1ccc2ccccc2n1)C(C)C,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1ccc2c(c1)Cc1ccccc1-2,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1cccc(Cl)c1F,test_scaffolds
O=C(NCC1CCCO1)Nc1cccc(Cl)c1F,test_scaffolds
CC(C)n1nccc1NC(=O)NCc1ccnn1C,test_scaffolds
COc1cc(CNC(=O)Nc2ccnn2C(C)C)ccn1,test_scaffolds
Cc1nc(CN2CCN(C(=O)Nc3ccnn3C(C)C)CC2)cs1,test_scaffolds
CC(C)n1nccc1NC(=O)N(C)C1CCCCCC1,test_scaffolds
CC1CC1c1ccc(CN(C(=O)Nc2ccnn2C(C)C)C2CC2)o1,test_scaffolds
CC(C)n1nccc1NC(=O)N(Cc1ccccc1)C1CC1,test_scaffolds
CC(C)n1nccc1NC(=O)NC1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
COc1ccc2cc(CNC(=O)Nc3ccnn3C(C)C)ccc2c1,test_scaffolds
COc1ccc(CN(C(=O)Nc2ccnn2C(C)C)C2CC2)cc1,test_scaffolds
CC(C)n1nccc1NC(=O)N(C)Cc1ccncc1,test_scaffolds
CC(NC(=O)Nc1ccnn1C(C)C)c1ccncc1,test_scaffolds
CC(C)n1nccc1NC(=O)NCCC1=CCCCC1,test_scaffolds
CC(C)n1nccc1NC(=O)NC1CCCCCC1,test_scaffolds
CC(C)n1nccc1NC(=O)N(C)CCc1ccccn1,test_scaffolds
CC(C)n1nccc1NC(=O)NCc1ccncc1,test_scaffolds
CC1CCCCC1NC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1,test_scaffolds
CC1CC1CNC(=O)Nc1cc2c(cc1Br)OCCO2,test_scaffolds
COc1ccc(CO)cc1OCCOc1ccccc1,test_scaffolds
COc1cccc(CO)c1OCCOc1ccccc1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccc(C(F)(F)F)cc2)CC1,test_scaffolds
CC1CCCN(C(=O)COc2ccc(C(F)(F)F)cc2)C1,test_scaffolds
CC1CCN(C(=O)COc2ccc(C(F)(F)F)cc2)CC1,test_scaffolds
O=C1OC(C(=O)OCc2ccccc2F)Cc2ccccc21,test_scaffolds
CC1CCCN(C(=O)COc2cccc(C#N)c2)C1,test_scaffolds
CC1CCN(C(=O)COc2cccc(C#N)c2)CC1,test_scaffolds
CC1CC(C)CN(C(=O)C(C)Oc2cccc(C#N)c2)C1,test_scaffolds
CCC1CCCCN1C(=O)C(C)Oc1cccc(C#N)c1,test_scaffolds
OC1CCc2c(c(C(F)(F)F)nn2-c2ccccc2)C1,test_scaffolds
CSc1nc2c(c(C(F)(F)F)n1)CC(=O)CC2,test_scaffolds
CCNC(=O)N1CCN(Cc2cc(OC)ccc2OC)CC1,test_scaffolds
O=C(NCc1ccc2c(c1)OCCO2)Nc1ccccc1Cl,test_scaffolds
CC(NC(=O)NC1CCCCC1)c1ccc(-n2ccnc2)cc1,test_scaffolds
CN(Cc1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1Cl,test_scaffolds
CN(C)S(=O)(=O)c1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
CCCNC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
O=C(Nc1ccnn1Cc1cccs1)NC1CCCCC1,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccccc2F)cc1OC,test_scaffolds
CCNC(=O)Nc1nc(-c2ccc(OC)cc2)c(C)s1,test_scaffolds
Cc1nc2ccccc2n1CCCNC(=O)N(C)Cc1cnn(C)c1,test_scaffolds
O=C(NCCc1ccco1)N1CCC2(CC1)OCCO2,test_scaffolds
Nc1ccccc1OCCOc1cccc(CO)c1,test_scaffolds
CN(Cc1ccsc1)C(=O)NCc1cn2ccccc2n1,test_scaffolds
O=C(NCCNc1ncccn1)NCc1cn2ccccc2n1,test_scaffolds
O=C(NCc1cn2ccccc2n1)N1CCCCCC1c1ccncc1,test_scaffolds
Cc1ccccc1CCNC(=O)N1CCCC(C(=O)NCC2CC2)C1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NCCc2cccc(Cl)c2)cc1,test_scaffolds
COc1ccc(C(C)NC(=O)NCc2ccccc2C)cc1OC,test_scaffolds
Cc1ccccc1CNC(=O)N(C)Cc1cccc(C#N)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NCCc2ccccc2F)cc1,test_scaffolds
CCOc1cc(NC(=O)NCCc2ccccc2F)ccc1OC,test_scaffolds
C#CCNC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
C#CCNC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
C#CCNC(=O)N1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1,test_scaffolds
C#CCNC(=O)N1CCN(C(C)c2ccccc2Cl)CC1,test_scaffolds
CC(NC(=O)NC(C)c1nncn1C)c1ccc2c(c1)OCCO2,test_scaffolds
COC1CCN(C(=O)c2cnc3c(c2)c(=O)[nH]c(=O)n3C2CC2)CC1,test_scaffolds
Cc1cc(C)n(CC(=O)N2CCN(c3cc(C#N)ccn3)CC2)n1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1cccc(C#Cc2ccccn2)c1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N1CCN(c2cc(C#N)ccn2)CC1,test_scaffolds
O=C(CSc1ccncc1)Nc1cccc(C#Cc2ccccn2)c1,test_scaffolds
O=C(CCSc1ccccc1)Nc1ccc(N2CCOCC2)cn1,test_scaffolds
Cn1cc(Cl)cc1C(=O)NCc1ccc(O)cc1,test_scaffolds
O=C(NCc1ccc(F)cc1)Nc1ccccc1N1CCCC1,test_scaffolds
COc1ccccc1CNC(=O)Nc1ccccc1N1CCCC1,test_scaffolds
O=C(NCc1ccccc1)Nc1ccccc1N1CCCC1,test_scaffolds
O=C(NC1CCCc2[nH]c(=O)ccc21)c1ccc[nH]c1=O,test_scaffolds
O=C(Nc1ccccc1C(=O)N1CCCCC1)N1CCOCC1,test_scaffolds
O=C(NCc1ccccc1)Nc1ccccc1C(=O)N1CCCCC1,test_scaffolds
CC1CN(C(=O)Nc2ccccc2C(=O)N2CCCCC2)CC(C)O1,test_scaffolds
CN(Cc1ccc(F)cc1F)C(=O)Cc1ccc(F)cc1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)N(CC(C)C)C2CC2)c1,test_scaffolds
CCCn1nc(C(=O)N(Cc2ccccc2)C2CC2)ccc1=O,test_scaffolds
Cc1cnc(C(=O)N(Cc2ccccc2)C2CC2)cn1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)NC2CCCCC2C)c1,test_scaffolds
CC1CC1C(=O)N(C)Cc1ccccc1C(F)(F)F,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1,test_scaffolds
CN(Cc1ccccc1C(F)(F)F)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2ccccc2C(F)(F)F)c1,test_scaffolds
Brc1ccsc1CN1CCN(c2ncccn2)CC1,test_scaffolds
CC1CC1C(=O)N(C)Cc1ccccc1OC(F)(F)F,test_scaffolds
Cc1ccc(NC(=O)C(C)NC(N)=O)c2cccnc12,test_scaffolds
COc1ccccc1CN(C)C(=O)Cn1nc2ccccn2c1=O,test_scaffolds
CCC(NC(=O)Cn1nc2ccccn2c1=O)c1ccc(Cl)cc1,test_scaffolds
CC1(C)CN(Cc2sccc2Br)CCO1,test_scaffolds
O=C(c1ccccc1O)N1CCN(S(=O)(=O)N2CCCC2)CC1,test_scaffolds
COC(CNC(=O)CCc1c(C)noc1C)c1ccccc1,test_scaffolds
CC(Sc1nccn1C1CC1)c1nc(C(C)(C)C)no1,test_scaffolds
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCCC1,test_scaffolds
Nc1c(Cl)cc(NC(=O)c2cnn3cccnc23)cc1Cl,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1cc(Cl)ccc1F,test_scaffolds
CC(NC(=O)Nc1cc(Cl)ccc1F)C1CCCO1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1cc(Cl)ccc1F,test_scaffolds
CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)Nc1cccc2cccnc12,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)Nc2cccc3cccnc23)cc1,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)Nc1cccc2cccnc12,test_scaffolds
CN(Cc1ccc(F)c(F)c1)C(=O)Nc1cccc2cccnc12,test_scaffolds
N#Cc1cccc(CNC(=O)Nc2cccc3cccnc23)c1,test_scaffolds
COc1cc(CN(C)C(=O)Nc2cccc3cccnc23)ccc1O,test_scaffolds
O=C(Nc1cccc2cccnc12)N1CCCC1c1ccncc1,test_scaffolds
CN(Cc1ccc2c(c1)OCO2)C(=O)Nc1cccc2cccnc12,test_scaffolds
CCCCN(CCO)C(=O)Nc1cccc2cccnc12,test_scaffolds
O=C(NCC(O)c1ccccc1)Nc1cccc2cccnc12,test_scaffolds
CCN(CCO)C(=O)Nc1cccc2cccnc12,test_scaffolds
CCC(CO)NC(=O)Nc1cccc2cccnc12,test_scaffolds
COCCCNC(=O)Nc1cccc2cccnc12,test_scaffolds
O=S(=O)(NCc1ccco1)c1cncc(Br)c1,test_scaffolds
Cc1nnc(NCC(C)(C)N2CCOCC2)c(C#N)c1C,test_scaffolds
FC(F)(F)c1ccnc(NCc2cn3cc(Cl)ccc3n2)n1,test_scaffolds
O=c1ccc2c([nH]1)CCCC2Nc1ncnc2ccsc12,test_scaffolds
CC(C)CC(=O)N1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
Cc1ccc(OC(=O)c2nc3nccc(C)n3n2)c(Br)c1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
Cc1nc(NC(=O)N2CCc3sccc3C2)sc1C,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1ccccc1SC(F)F,test_scaffolds
O=C(Nc1ccccc1SC(F)F)NC1CC1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccccc1SC(F)F,test_scaffolds
CCCc1nnc(NC(=O)NCC2CCOC2)s1,test_scaffolds
CCCc1nnc(NC(=O)NC(C)C2CCCO2)s1,test_scaffolds
CCCc1nnc(NC(=O)NCC(=O)NC2CC2)s1,test_scaffolds
CCCc1nnc(NC(=O)NCC(C)N2CCOCC2)s1,test_scaffolds
CCCc1nnc(NC(=O)NCC(C(C)C)N2CCOCC2)s1,test_scaffolds
CCCc1nnc(NC(=O)NCC2CCCO2)s1,test_scaffolds
CN(Cc1sccc1Br)CC1CCCO1,test_scaffolds
O=C(Nc1nncs1)c1ccc(F)c(C(F)(F)F)c1,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(F)c(C(F)(F)F)c1,test_scaffolds
CC(=O)Nc1cc(NCC(=O)NC2CCCCCC2)ccc1F,test_scaffolds
O=C(CNC(=O)Nc1ccc(N2CCCC2=O)cc1)NC1CC1,test_scaffolds
O=C(Nc1nncs1)c1ccc(Br)c(F)c1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(Br)c(F)c1,test_scaffolds
CC(Cn1cccn1)NC(=O)c1ccc(Br)c(F)c1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(Br)c(F)c2)cs1,test_scaffolds
CC(C)Cn1nccc1NC(=O)NCCc1ccccn1,test_scaffolds
C=CCN(CC=C)C(=O)Cc1csc(-c2ccco2)n1,test_scaffolds
COc1ccc(S(=O)(=O)NC2CCN(C(=O)C3CC3)CC2)cc1,test_scaffolds
COC(=O)CNC(=O)C1(c2ccc(Br)cc2)CCCC1,test_scaffolds
CN(CC1NCCc2ccccc21)c1ccccc1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)Nc1nnc(C2CCCCC2)s1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)Nc1nnc(C2CCCCC2)s1,test_scaffolds
C#CCN1CCN(C(C(=O)OC)c2ccccc2Cl)CC1,test_scaffolds
Cc1cccc(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)n1,test_scaffolds
C#CCNC(=O)c1ccccc1SCc1noc(C)n1,test_scaffolds
CC(C)CC(=O)N1CCN(CC(=O)N2CCCc3ccccc32)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1,test_scaffolds
CCCCCNC(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
Cc1cc(NC(=O)C2CCN(C(=O)NCC3CC3)CC2)no1,test_scaffolds
CCn1cc(NC(=O)NCC(C)(CC)N2CCOCC2)cn1,test_scaffolds
CCOC(=O)C(C)Sc1nnnn1C1CCCC1,test_scaffolds
COc1ccc(OC)c(CNC(=O)N2CCc3ccccc3C2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)N(Cc2ccccc2)C2CC2)cc1,test_scaffolds
CCn1cc(NC(=O)N(C)Cc2sccc2C)cn1,test_scaffolds
CCn1cc(NC(=O)NCC(C)N2CCOCC2)cn1,test_scaffolds
CCn1cc(NC(=O)N(C)Cc2cccs2)cn1,test_scaffolds
CCn1cc(NC(=O)NCC(CC(C)C)N2CCOCC2)cn1,test_scaffolds
CCn1cc(NC(=O)NCC(C(C)C)N2CCOCC2)cn1,test_scaffolds
CCn1cc(NC(=O)N(C)C(C)c2cccs2)cn1,test_scaffolds
C=CCN(Cc1cccs1)C(=O)Nc1cnn(CC)c1,test_scaffolds
CCn1cc(NC(=O)NC(C)c2cccs2)cn1,test_scaffolds
CCn1cc(NC(=O)NCC2(c3ccccc3)CC2)cn1,test_scaffolds
CCn1cc(NC(=O)NC(c2cccs2)C(C)C)cn1,test_scaffolds
O=C(NCCCOc1ccccc1)Nc1nc(C2CC2)cs1,test_scaffolds
CC(NC(=O)Nc1nc(C2CC2)cs1)c1nc2ccccc2[nH]1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCC(O)c2ccc(C)cc2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NC2CCCC(C(F)(F)F)C2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCCc2ccccc2F)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NC2CCC(C)CC2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCCc2ccc(Cl)cc2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NC2CCCC(C)C2)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NC2CCCC(C(F)(F)F)C2)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(C)CCOc2cccc(C)c2)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
O=C(Cn1cccc(C(F)(F)F)c1=O)NCC(=O)NC1CC1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)NC1CCCC(C)C1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)N(CC(C)C)C1CC1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)NCC(C)c1ccccc1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)NC1CCCCC1C,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCCc2cccc(F)c2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCC(C)(C)c2ccccc2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NC2CCCC(C(F)(F)F)C2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCCOc2ccc(Cl)cc2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCCc2ccc(F)cc2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
CC(C)CN(C(=O)Nc1ccc(NC(=O)C(C)C)cc1)C1CC1,test_scaffolds
CC(C)C(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
CCC1COCCN1Cc1sccc1Br,test_scaffolds
CCN(Cc1sccc1Br)CC1CCCO1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)NC(C)C2CCCO2)c1,test_scaffolds
Cc1cc(=O)n(Cc2sccc2Br)cn1,test_scaffolds
Brc1ccsc1COCC1CCCO1,test_scaffolds
CN(CCc1ccccn1)C(=O)c1ccc(-n2ccnc2)nc1,test_scaffolds
CNC(=O)c1cccc(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
Cn1cc(SCc2sccc2Br)cn1,test_scaffolds
CC1CN(Cc2cc(Br)cs2)CC(C)O1,test_scaffolds
CC1CN(Cc2cc(Br)cs2)CCO1,test_scaffolds
CC1COCCN1Cc1cc(Br)cs1,test_scaffolds
CC1CN(Cc2cc(Br)cs2)C(C)CO1,test_scaffolds
CCC1CN(Cc2cc(Br)cs2)CCO1,test_scaffolds
CC1(C)CN(Cc2cc(Br)cs2)CCO1,test_scaffolds
CCC1COCCN1Cc1cc(Br)cs1,test_scaffolds
CCN(Cc1cc(Br)cs1)CC1CCCO1,test_scaffolds
CCC1COC(C)CN1Cc1cc(Br)cs1,test_scaffolds
CC1(C)COCCN1Cc1cc(Br)cs1,test_scaffolds
Cc1cc(=O)n(Cc2cc(Br)cs2)cn1,test_scaffolds
Brc1csc(COCC2CCCO2)c1,test_scaffolds
Nc1ccc(SCc2cc(Br)cs2)cn1,test_scaffolds
Brc1csc(CSc2ncn[nH]2)c1,test_scaffolds
Brc1csc(CSc2nnnn2C2CC2)c1,test_scaffolds
Cc1nnc(SCc2cc(Br)cs2)s1,test_scaffolds
Cc1n[nH]c(SCc2cc(Br)cs2)n1,test_scaffolds
CC1CN(CCNC(=O)Cc2csc(-c3ccco3)n2)CC(C)O1,test_scaffolds
CNC(=O)c1cccc(NC(=O)NC2CCCCC2C)c1,test_scaffolds
CNS(=O)(=O)c1cc(NC(=O)NC2CCCC(C)C2)ccc1C,test_scaffolds
CNS(=O)(=O)c1cc(NC(=O)NCCc2ccccc2)ccc1C,test_scaffolds
CNS(=O)(=O)c1cc(NC(=O)NC2CCCCC2C)ccc1C,test_scaffolds
CNS(=O)(=O)c1cc(NC(=O)NC2CC2)ccc1C,test_scaffolds
CNS(=O)(=O)c1cc(NC(=O)N2CCCCCC2)ccc1C,test_scaffolds
CC(C)c1nnc(NC(=O)NCC2CCOC2)s1,test_scaffolds
CC(C)c1nnc(NC(=O)NC(C)C2CCCO2)s1,test_scaffolds
CC(C)c1nnc(NC(=O)N2CCN(Cc3cccnc3)CC2)s1,test_scaffolds
CC(C)n1nccc1NC(=O)c1ccc(-n2ccnc2)nc1,test_scaffolds
CC(C)c1nnc(NC(=O)N2CCn3cccc3C2C)s1,test_scaffolds
CC(C)c1nnc(NC(=O)NCC2CCCO2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)NCC2CCOC2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)NCC(=O)NC2CC2)s1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)C(C)NC(=O)c2ccccc2)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2cccc(NC(C)=O)c2)cc1,test_scaffolds
Cc1cc(OCC(=O)N2CCC(C(=O)N(C)C)CC2)ccc1C(C)C,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)N1CCC(C(=O)N(C)C)CC1,test_scaffolds
CC(Oc1cccc(Cl)c1)C(=O)N1CCC(C(=O)N(C)C)CC1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)N2CCC(C(=O)N(C)C)CC2)cc1,test_scaffolds
O=C(NCc1nnc2ccccn12)N(Cc1ccccc1)C1CC1,test_scaffolds
O=C(NCc1nnc2ccccn12)NC(c1ccccc1)c1ccco1,test_scaffolds
CC(C)C(CNC(=O)Nc1ccc(C(N)=O)cc1)c1ccccc1,test_scaffolds
NC(=O)c1ccc(NC(=O)NCCOc2ccccc2)cc1,test_scaffolds
CC(NC(=O)Nc1ccc(C(N)=O)cc1)C1CCCO1,test_scaffolds
Cc1cccc(OCCNC(=O)Nc2ccc(C(N)=O)cc2)c1,test_scaffolds
NC(=O)c1ccc(NC(=O)NCCc2cccc(Cl)c2)cc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)Nc2ccc(C(N)=O)cc2)cc1,test_scaffolds
NC(=O)c1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
CCC(CNC(=O)Nc1ccc(C(N)=O)cc1)c1ccccc1,test_scaffolds
CC1CCCC(NC(=O)Nc2cccc(C(N)=O)c2)C1,test_scaffolds
CC(C)CN(C(=O)Nc1cccc(C(N)=O)c1)C1CC1,test_scaffolds
CC1CCC(NC(=O)Nc2cccc(C(N)=O)c2)CC1,test_scaffolds
NC(=O)c1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)NCc2csc(C)n2)o1,test_scaffolds
Cc1ccc(C(C)NC(=O)N2CCN(Cc3cccnc3)CC2)o1,test_scaffolds
Cc1ccc(C(C)NC(=O)NCCCn2nc3n(c2=O)CCCC3)o1,test_scaffolds
CC1CCCCC1NC(=O)Nc1cccc(C(N)=O)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)N2CCN(C(=O)c3ccco3)CC2)o1,test_scaffolds
Cc1ccc(C(C)NC(=O)NCC(=O)N2CCCCC2)o1,test_scaffolds
CCCn1nccc1NC(=O)NCCC1=CCCCC1,test_scaffolds
Cc1ccc(C(C)NC(=O)NC2CCCN(c3ncccn3)C2)o1,test_scaffolds
Cc1ccc(NC(=O)c2cc(C3CC3)n[nH]2)cc1F,test_scaffolds
O=C(Nc1ccc(F)cc1)C1CC(=O)N(c2cccc(Cl)c2)C1,test_scaffolds
CC(C)C(=O)N1CCN(C(=O)c2cnc3sccn3c2=O)CC1,test_scaffolds
O=C(Cn1c(=O)cnc2ccccc21)NC1CC2CC1C1CCCC21,test_scaffolds
COc1ccc(C(C#N)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)cc1,test_scaffolds
O=C(Nc1ccccc1)C1CC(=O)N(c2cccc(Cl)c2)C1,test_scaffolds
N#Cc1ccc(NC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)cc1,test_scaffolds
O=C(NC1CC1)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1,test_scaffolds
COc1cccc(CNC(=O)Cc2c[nH]c3ccccc23)c1OC,test_scaffolds
CCC(NC(=O)c1cc(C(C)=O)c[nH]1)c1cccc(Cl)c1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2Cl)c(OC)c1OC,test_scaffolds
COc1ccccc1CC(=O)NCc1ccc(C)cc1C,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2C)c(OC)c1OC,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)C(C)c2cc(F)ccc2F)c1C,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cnc3c(c2)c(C)nn3C)cc1,test_scaffolds
Cc1ccccc1CC(=O)NCc1cccc(F)c1,test_scaffolds
COc1cccc(CNC(=O)Cc2ccccc2C)c1OC,test_scaffolds
COc1cccc(CNC(=O)Cc2cccc(F)c2)c1OC,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)N(C)C(C)c1ccccc1F,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2F)c(OC)c1OC,test_scaffolds
CC(c1ccccc1Cl)N(C)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
N#Cc1ccc(CNC(=O)CCCc2c[nH]c3ccccc23)cc1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NCC2CC2)cc1C,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(NC(=O)CC(C)C)cc1,test_scaffolds
CCc1sc(C(=O)NCCC(=O)N2CCCC2)cc1C,test_scaffolds
CSc1ccc(Cl)c(C(=O)NCCC(=O)N2CCCC2)c1,test_scaffolds
COc1ccc(COCC(C)(C)C2CCC(=O)O2)cc1,test_scaffolds
CC1(C)OCC2OC(=O)C3OC(C)(C)OC3C2O1,test_scaffolds
CC1(C)OCC2OC(=O)C3(C)OC(C)(C)OC3C2O1,test_scaffolds
Cc1cccc(C(=O)NC(C(=O)OCc2ccccn2)C(C)C)c1,test_scaffolds
Cc1nc(-c2cccs2)sc1C(=O)NCCNc1cnccn1,test_scaffolds
NC(=O)c1cc(-c2csc(NC(=O)c3ccccn3)n2)c[nH]1,test_scaffolds
CC(=O)Nc1nc(C(=O)OCc2cn3ccccc3c2C#N)cs1,test_scaffolds
Nc1ncnc2c1nc1n2C2OC(C1O)C(O)C2O,test_scaffolds
CCc1nnsc1C(=O)NCC(C)N1CCc2ccccc21,test_scaffolds
CCCn1nc(C(=O)NCC(C)N2CCc3ccccc32)ccc1=O,test_scaffolds
CC#Cc1cn(C2OC(CO)C(O)C2OC)c(=O)[nH]c1=O,test_scaffolds
Cc1cc2cn(C3CC(O)C(CO)O3)c(=O)nc2[nH]1,test_scaffolds
CCCn1nc(C(=O)NCC2Cc3ccccc3O2)ccc1=O,test_scaffolds
COc1ncccc1CNC(=O)CCc1c[nH]c2ccccc12,test_scaffolds
COc1ccc(NC(=O)CCOc2ccccc2F)cc1NC(C)=O,test_scaffolds
Cc1ccc(CN(C(=O)NCc2nnc3n2CCCCC3)C2CC2)o1,test_scaffolds
O=C(NCc1nnc2n1CCCCC2)N1CCCC1c1ccsc1,test_scaffolds
NC(=O)c1ccc(NCc2nc(-c3cccs3)no2)cc1Cl,test_scaffolds
CCCNC(=O)CNC(=O)N1CCN(Cc2cccc(C)c2)CC1,test_scaffolds
Cc1nc(CN2CCN(C(=O)NC(C)c3cccnc3)CC2)cs1,test_scaffolds
CC(NC(=O)NCCc1cnn(C)c1)c1cccnc1,test_scaffolds
CC(NC(=O)N1CCCN(c2ccc(C#N)cc2)CC1)c1cccnc1,test_scaffolds
CC(=O)Nc1cc(Cl)ccc1C(=O)Nc1nc2ccccc2[nH]1,test_scaffolds
O=C(c1ccc(CSc2ncccc2Cl)cc1)N1CCCC1,test_scaffolds
O=C(CCC(=O)N(Cc1ccccc1)C1CC1)N1CCOCC1,test_scaffolds
CCC1CCCN(C(=O)Nc2ccc3c(c2)CCN3C(C)=O)C1,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)N(C)Cc3cc(C)on3)ccc21,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)NCC(=O)NC3CC3)ccc21,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)NC3CCCc4ccccc43)ccc21,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)NCCCOCC3CC3)ccc21,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)N3CCCC(C)C3)ccc21,test_scaffolds
Nc1cc(Cl)cc(OC(=O)c2ccccc2)c1O,test_scaffolds
COC(=O)c1cc(Br)cc2nc(C)oc12,test_scaffolds
COC(=O)c1cc(Br)cc2ncoc12,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NC(=O)NCCc1ccccc1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(COc2ccc(=O)[nH]n2)CC1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NC(=O)NC1CCCCC1C,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NC(=O)NC1CC1,test_scaffolds
CC(Oc1cccc(C#N)c1)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CCCc1noc(CSc2nncn2C(C)C)n1,test_scaffolds
CCc1ccc(C(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)o1,test_scaffolds
Cc1ccoc1C(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1,test_scaffolds
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)OCCO)o1,test_scaffolds
Cc1cc(NC(=O)CCCNC(=O)c2ccc(Cl)cc2)n(C)n1,test_scaffolds
CC(C)C(OC(=O)c1nccnc1N)C(=O)NC1CCCC1,test_scaffolds
COC(=O)C1CCN(C(=O)C(C)Oc2ccccc2Cl)CC1,test_scaffolds
CC(NC(=O)N1CCN(Cc2cccnc2)CC1)c1ccco1,test_scaffolds
CCN(CC)S(=O)(=O)c1cc(C)c(C)c(NC(=O)NC2CC2)c1,test_scaffolds
COc1ccc(-c2nc(CSc3ncn[nH]3)co2)cc1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)NCC(=O)NC3CC3)cc2)cs1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)NCc3ccnn3C)cc2)cs1,test_scaffolds
CSc1ccc(NC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1,test_scaffolds
CSc1ccc(NC(=O)NC(C)C2CCCO2)cc1,test_scaffolds
CSc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
O=C(NCCSc1ccccc1)NCC(=O)N1CCCCC1,test_scaffolds
CSc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
CC(Oc1ccc(F)c(F)c1)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
Cc1ccc(C(C)NC(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)o1,test_scaffolds
COC(=O)c1ccoc1CSc1nnc(-n2nc(C)cc2C)n1N,test_scaffolds
CC1CCCC(NC(=O)Nc2cccc(C(=O)NC3CC3)c2)C1,test_scaffolds
O=C(NCCc1cccc(F)c1)Nc1cccc(C(=O)NC2CC2)c1,test_scaffolds
CC1CCC(NC(=O)Nc2cccc(C(=O)NC3CC3)c2)CC1,test_scaffolds
CC1CCCCC1NC(=O)Nc1cccc(C(=O)NC2CC2)c1,test_scaffolds
O=C(NCCc1ccc(F)cc1)Nc1cccc(C(=O)NC2CC2)c1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1ccccc1OC(F)(F)F,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1ccccc1OC(F)(F)F,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1cc(F)cc(F)c1,test_scaffolds
Cc1ccc(C(O)CNC(=O)Nc2cc(F)cc(F)c2)cc1,test_scaffolds
CC(NC(=O)Nc1cc(F)cc(F)c1)c1ccc2c(c1)OCCO2,test_scaffolds
COc1cccc(OCCNC(=O)Nc2cc(F)cc(F)c2)c1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1cc(F)cc(F)c1,test_scaffolds
O=C(NCC1CCCO1)Nc1cc(F)cc(F)c1,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)N1CCCCCC1,test_scaffolds
O=C(NCCc1ccc2c(c1)OCO2)NC1CCCCNC1=O,test_scaffolds
O=C(NCCc1ccc2c(c1)OCO2)N(Cc1ccco1)C1CC1,test_scaffolds
Cc1cc(CN(C)C(=O)NCCc2ccc3c(c2)OCO3)no1,test_scaffolds
Cc1cc(NC(=O)c2ccco2)sc1C(=O)OCC1CCCO1,test_scaffolds
CCc1nc(CSc2ncccc2Cl)cs1,test_scaffolds
Cc1ccc(NC(=O)N(C)Cc2c(C)noc2C)cc1C(F)(F)F,test_scaffolds
Cc1ccc(NC(=O)NCC2CCCO2)cc1C(F)(F)F,test_scaffolds
CC1CC1CNC(=O)Nc1cc2c(cc1Cl)OCCO2,test_scaffolds
Cc1nn(C)c2ncc(C(=O)OCC3CCCO3)cc12,test_scaffolds
O=C(Nc1cc2c(cc1Cl)OCCO2)N1CCCC(O)C1,test_scaffolds
CC1CN(C(=O)Nc2ccc3c4c(cccc24)CC3)CCO1,test_scaffolds
Cn1ncc(C(=O)OCc2ccc3c(c2)OCO3)c1-n1cccc1,test_scaffolds
O=C(NCc1ccncc1)Nc1ccc2c(c1)OC1(CCCCC1)O2,test_scaffolds
CNC(=O)CNC(=O)Nc1ccccc1-c1cccs1,test_scaffolds
COCCNC(=O)Nc1ccccc1-c1cccs1,test_scaffolds
CC(C)NC(=O)CCNC(=O)Nc1ccccc1-c1cccs1,test_scaffolds
COCCCNC(=O)Nc1ccccc1-c1cccs1,test_scaffolds
CCCNC(=O)CNC(=O)Nc1ccccc1-c1cccs1,test_scaffolds
CC1CCCC(NC(=O)Nc2ccc(C(=O)NC3CC3)cc2)C1,test_scaffolds
O=C(NC1CC1)c1ccc(NC(=O)N2CCCC(O)C2)cc1,test_scaffolds
CC1CCC(NC(=O)Nc2ccc(C(=O)NC3CC3)cc2)CC1,test_scaffolds
Cc1cccc(C)c1OCc1nnc(SCc2cccnc2)n1N,test_scaffolds
CC1CCCC(NC(=O)Nc2ccccc2S(C)(=O)=O)C1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1ccccc1S(C)(=O)=O,test_scaffolds
CC(C)CN(C(=O)Nc1ccccc1S(C)(=O)=O)C1CC1,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)NCCc1cccc(F)c1,test_scaffolds
Cc1ccc(OCCNC(=O)Nc2ccccc2S(C)(=O)=O)cc1,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)NCCc1ccccc1,test_scaffolds
CC(C)(CNC(=O)Nc1ccccc1S(C)(=O)=O)c1ccccc1,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)N1CCCC1c1ccccc1,test_scaffolds
CC1CCC(NC(=O)Nc2ccccc2S(C)(=O)=O)CC1,test_scaffolds
CC1CCCCC1NC(=O)Nc1ccccc1S(C)(=O)=O,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)NCCc1ccc(F)cc1,test_scaffolds
Cc1cccc(OCCNC(=O)Nc2ccccc2S(C)(=O)=O)c1,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)NC1CC1,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccccc2S(C)(=O)=O)cc1,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
Cn1nnnc1-c1cccc(NC(=O)N2CCCC2)c1,test_scaffolds
CC1CCCN(C(=O)COc2ccc(F)cc2F)C1,test_scaffolds
Cc1ccc(-c2noc(CSc3n[nH]c(=O)n3C)n2)cc1,test_scaffolds
Cn1c(SCc2cccc3ccccc23)n[nH]c1=O,test_scaffolds
Cn1c(SCC(=O)NCc2ccco2)n[nH]c1=O,test_scaffolds
O=C(COc1ccc2ccc(=O)oc2c1)NCCNC(=O)C1CC1,test_scaffolds
O=C(CSc1nc2ccccc2s1)NCCNC(=O)C1CC1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NC2CCCCC2)c(C(F)(F)F)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NC2CC2)c(C(F)(F)F)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCC2CCCO2)c(C(F)(F)F)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)N2CCCCCC2)c(C(F)(F)F)c1,test_scaffolds
Cn1nc(C(=O)NCC(c2ccccc2)c2ccccc2)ccc1=O,test_scaffolds
O=C(CCOc1ccccc1F)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
CCS(=O)(=O)c1ccc(NC(=O)NCCOc2ccccc2)cc1,test_scaffolds
CCN(C(=O)Nc1ccc(S(=O)(=O)CC)cc1)C1CC1,test_scaffolds
CCS(=O)(=O)c1ccc(NC(=O)N(CC(C)C)C2CC2)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(NC(=O)NC(C)C2CCCO2)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(NC(=O)NC2CCC(C)CC2)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2C)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
CS(=O)(=O)N1CCC(CNS(=O)(=O)c2cccs2)CC1,test_scaffolds
CS(=O)(=O)NCC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
CCS(=O)(=O)NCC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
COC(=O)N1CCC(CNS(=O)(=O)c2cccs2)CC1,test_scaffolds
COC(=O)N1CCC(CNS(=O)(=O)c2ccc(C)s2)CC1,test_scaffolds
CCc1ccc(S(=O)(=O)NCC2CCN(C(=O)OC)CC2)s1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccccc1OCC(F)(F)F,test_scaffolds
O=C(Nc1ccccc1SCC(F)(F)F)NC1CC1,test_scaffolds
CCNC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CC(C)NC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CC(C)C(C)NC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CC(C)CNC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
C=CCNC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CC(C)CCNC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CCCCN(C)C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CCC(C)NC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CC(NC(=O)OC(C)(C)C)C(=O)NC1CCN(C(=O)C2CC2)CC1,test_scaffolds
COC(=O)C1(NC(=O)Cc2c(F)cccc2Cl)CCCC1,test_scaffolds
COC(=O)C1(NC(=O)Cc2ccc(Cl)cc2)CCCC1,test_scaffolds
COC(=O)C1(NC(=O)Cc2ccc(Br)cc2)CCCC1,test_scaffolds
COC(=O)C1(NC(=O)C2CC=CCC2)CCCC1,test_scaffolds
O=C(NCc1ccncc1)C1CCN(c2ccc3nncn3n2)CC1,test_scaffolds
CC(C)CN(C(=O)Nc1ccc(NC(=O)c2ccco2)cc1)C1CC1,test_scaffolds
O=C(NCC1CCN(c2ncccn2)CC1)C1CCC1,test_scaffolds
O=C(CC1CCCCC1)NCC1CCN(c2ncccn2)CC1,test_scaffolds
COc1nn(C)cc1C(=O)NCC1CCN(c2ncccn2)CC1,test_scaffolds
CC(C)(C)NC(=O)N1CCC(CNC(=O)c2ccco2)CC1,test_scaffolds
CC(C)(C)NC(=O)N1CCC(CNC(=O)c2ccccn2)CC1,test_scaffolds
Cn1cccc(C(=O)NCC2CCN(C(=O)NC(C)(C)C)CC2)c1=O,test_scaffolds
CC(C)(C)NC(=O)N1CCC(CNC(=O)NCc2ccccc2)CC1,test_scaffolds
CS(=O)(=O)N1CCC(CNC(=O)c2ccco2)CC1,test_scaffolds
CS(=O)(=O)N1CCC(CNC(=O)c2ccccn2)CC1,test_scaffolds
CS(=O)(=O)N1CCC(CNC(=O)C2CCCCC2)CC1,test_scaffolds
Cn1cccc(C(=O)NCC2CCN(S(C)(=O)=O)CC2)c1=O,test_scaffolds
CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCCC2)CC1,test_scaffolds
CS(=O)(=O)N1CCC(CNC(=O)c2cnc3ccccc3n2)CC1,test_scaffolds
CS(=O)(=O)N1CCC(CNC(=O)NCc2ccccc2)CC1,test_scaffolds
CS(=O)(=O)N1CCC(CNC(=O)NCc2ccc(F)cc2)CC1,test_scaffolds
CC(=O)NCC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
CCC(=O)NCC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
COC(=O)NCC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
CCCC(=O)NCC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
CC(C)C(=O)NCC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
CCOC(=O)NCC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
COCC(=O)NCC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
CC(C)CC(=O)NCC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
CC(C)(C)C(=O)NCC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
CC(C)(C)CC(=O)NCC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
O=C(NCC1CCCO1)Nc1cccc(NC(=O)c2cccs2)c1,test_scaffolds
CCNC(=O)NCC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
C=CCNC(=O)NCC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
CC(C)NC(=O)NCC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
CC(C)(C)NC(=O)NCC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
COC(=O)N1CCC(CNC(=O)c2ccco2)CC1,test_scaffolds
COC(=O)N1CCC(CNC(=O)c2ccccn2)CC1,test_scaffolds
C#Cc1cccc(NC(=O)NCCOc2cccc(F)c2)c1,test_scaffolds
COC(=O)N1CCC(CNC(=O)C2CCCCC2)CC1,test_scaffolds
C#Cc1cccc(NC(=O)NC2CCCC(C)C2)c1,test_scaffolds
COC(=O)N1CCC(CNC(=O)c2cccn(C)c2=O)CC1,test_scaffolds
COC(=O)N1CCC(CNC(=O)CCC2CCCCC2)CC1,test_scaffolds
C#Cc1cccc(NC(=O)NCCOc2cccc(OC)c2)c1,test_scaffolds
COC(=O)N1CCC(CNC(=O)c2cnc3ccccc3n2)CC1,test_scaffolds
C#Cc1cccc(NC(=O)N(C)Cc2c(C)noc2C)c1,test_scaffolds
COC(=O)N1CCC(CNC(=O)CCSc2ccccc2)CC1,test_scaffolds
C#Cc1cccc(NC(=O)N(CC(C)C)C2CC2)c1,test_scaffolds
C#Cc1cccc(NC(=O)NCCOc2ccc(OC)cc2)c1,test_scaffolds
COC(=O)N1CCC(CNC(=O)NCc2ccccc2)CC1,test_scaffolds
C#Cc1cccc(NC(=O)NCCc2cccc(F)c2)c1,test_scaffolds
COC(=O)N1CCC(CNC(=O)NCc2ccc(F)cc2)CC1,test_scaffolds
COC(=O)N1CCC(CNC(=O)NCc2ccc(OC)cc2)CC1,test_scaffolds
COC(=O)N1CCC(CNC(=O)NCc2ccc(Cl)cc2)CC1,test_scaffolds
O=C(NCC1CCN(C(=O)Oc2ccccc2)CC1)c1cccs1,test_scaffolds
C#Cc1cccc(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1,test_scaffolds
C#Cc1cccc(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
C#Cc1cccc(NC(=O)N2CCCC2c2cccc(OC)c2)c1,test_scaffolds
C#Cc1cccc(NC(=O)N(C)CCOc2ccc(OC)cc2)c1,test_scaffolds
C#Cc1cccc(NC(=O)N2CCCC2c2ccc(OC)cc2)c1,test_scaffolds
C#Cc1cccc(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
C#Cc1cccc(NC(=O)NC2CCCCC2C)c1,test_scaffolds
CC(C)CN(C(=O)Nc1cccc(C(=O)N(C)C)c1)C1CC1,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)NCCc2cccc(Cl)c2)c1,test_scaffolds
CC(CNC(=O)Nc1cccc(C(=O)N(C)C)c1)c1ccccc1,test_scaffolds
CC1CCCCC1NC(=O)Nc1cccc(C(=O)N(C)C)c1,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)NCCc2ccc(F)cc2)c1,test_scaffolds
COc1ccc(NC(=O)NCC2CCCO2)cc1OC(F)F,test_scaffolds
COc1ccc(NC(=O)N2CCCCCC2)cc1OC(F)F,test_scaffolds
O=C(NCc1nc(-c2ccccc2)no1)C1CCCC1,test_scaffolds
O=C(NCCn1nc(-c2ccco2)ccc1=O)c1c[nH]c2ccccc12,test_scaffolds
O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)c1cccnc1,test_scaffolds
O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)c1cccs1,test_scaffolds
Cc1csc(C(=O)NCC2CCN(S(=O)(=O)C3CC3)CC2)c1,test_scaffolds
O=C(NCC1CCN(C(=O)c2ccccc2F)CC1)C1CCC1,test_scaffolds
Cc1cc(C(=O)NCC2CCN(C(=O)c3ccccc3F)CC2)no1,test_scaffolds
C=CCN(CC=C)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
O=C(Cn1nc2ccccn2c1=O)NCc1cccc(Cl)c1,test_scaffolds
C=C(C)CN(CC)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
CCCCN(C)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
COc1ccc(CNC(=O)c2nc(SC)ncc2Cl)cn1,test_scaffolds
Cn1nccc1CNC(=O)Nc1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCCOc2cccc(F)c2)ccc1F,test_scaffolds
CC(=O)Nc1cc(NC(=O)N(CC(C)C)C2CC2)ccc1F,test_scaffolds
CC(=O)Nc1cc(NC(=O)N(C)Cc2c(C)noc2C)ccc1F,test_scaffolds
CC(=O)Nc1cc(NC(=O)NC2CCCCC2)ccc1F,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCC(=O)N2CCCC2)ccc1F,test_scaffolds
CC(=O)Nc1cc(NC(=O)NC2CCCCC2C)ccc1F,test_scaffolds
CC(=O)Nc1cc(NC(=O)N2CCCCCC2)ccc1F,test_scaffolds
O=C(Nc1ccc(-c2nnnn2C2CC2)cc1)NC(C1CC1)C1CC1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1cccc(OC(F)(F)F)c1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1cccc(OC(F)(F)F)c1,test_scaffolds
O=C(NCC1CCCO1)Nc1cccc(OC(F)(F)F)c1,test_scaffolds
Cc1ccc(-n2c(=O)cc(Nc3cc(C)on3)[nH]c2=O)cc1,test_scaffolds
CCCn1c(=O)cc(NC(c2ccccc2)c2ccccc2)[nH]c1=O,test_scaffolds
O=C(NC1CCC(C(F)(F)F)CC1)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
CC(C)c1cc(C(=O)NCCNS(C)(=O)=O)c2ccccc2n1,test_scaffolds
O=S(CCSc1nc2ccc(Cl)cc2[nH]1)c1ccccc1,test_scaffolds
N#Cc1cccnc1-n1c(N2CCCC(CO)C2)nc2ccccc21,test_scaffolds
CCC1CN(C(=O)Nc2ccc(C)c3ncccc23)CCO1,test_scaffolds
CC(C)CC(=O)Nc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
COc1ccc(NC(=O)N(C)Cc2c(C)noc2C)cc1NC(C)=O,test_scaffolds
COc1ccc(NC(=O)NCCc2ccccc2F)cc1NC(C)=O,test_scaffolds
COc1ccc(NC(=O)NCC(C)c2ccccc2)cc1NC(C)=O,test_scaffolds
O=C(NCC(F)(F)F)c1csc(-c2ccco2)n1,test_scaffolds
O=C(Cc1ccc(NC(=O)NC2CC2)cc1)NCC(F)(F)F,test_scaffolds
COc1ccc(NC(=O)N2CCCCCC2)cc1NC(C)=O,test_scaffolds
CCN(C(=O)CC1c2ccccc2C=CN1C(C)=O)c1ccccc1C,test_scaffolds
O=S(CCSc1nc2cc(F)c(F)cc2[nH]1)c1ccccc1,test_scaffolds
Cc1cc2nnc(SCCS(=O)c3ccccc3)n2c(C)n1,test_scaffolds
COC(=O)C(CC(C)C)NC(=O)c1cnc2ccccn2c1=O,test_scaffolds
CCCn1nnnc1CSc1nc2cc(Cl)ccc2n1C,test_scaffolds
COc1ccc(OCCC(=O)Nc2cc(NC(C)=O)ccc2F)cc1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)CCOc2ccccc2F)c1,test_scaffolds
O=C(CCn1ccc(=O)[nH]c1=O)NCc1n[nH]c(=O)c2ccccc12,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)c2cc3ccccc3s2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)CCn2cncn2)c1,test_scaffolds
NC(=O)c1ccc(CNC(=O)c2cc3c([nH]c2=O)CCCC3=O)cc1,test_scaffolds
Nn1c(SCc2nnnn2C2CC2)nnc1-c1cccs1,test_scaffolds
COC(=O)c1cc(CN(C)Cc2nnnn2C2CC2)oc1C,test_scaffolds
Cc1cc(NC(=O)NC(C)c2ccc(C)o2)n(Cc2ccccc2)n1,test_scaffolds
Cc1cc(NC(=O)N2CCCCC2C)n(Cc2ccccc2)n1,test_scaffolds
Cc1cc(NC(=O)N2CCC(C)CC2)n(Cc2ccccc2)n1,test_scaffolds
Cc1cc(NC(=O)N2CCCC(O)C2)n(Cc2ccccc2)n1,test_scaffolds
Cc1cc(NC(=O)N2CCC(C(N)=O)CC2)n(Cc2ccccc2)n1,test_scaffolds
Cc1cc(NC(=O)N2CCCC(C)C2)n(Cc2ccccc2)n1,test_scaffolds
Cc1cc(NC(=O)NCc2ccco2)n(Cc2ccccc2)n1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NC2CCCC(C)C2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)N(C)Cc2c(C)noc2C)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NCCOc2ccccc2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NC(C)C2CCCO2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NC2CCCCC2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NCCOc2cccc(C)c2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NCCc2cccc(Cl)c2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NC2CC2)c1,test_scaffolds
COc1ccc(CCNC(=O)Nc2cc(NC(C)=O)ccc2F)cc1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NCC2CCCO2)c1,test_scaffolds
O=C(Nc1cc(Br)ccc1Br)NC1CC1,test_scaffolds
CN(C)c1ccccc1NC(=O)NCCOc1cccc(F)c1,test_scaffolds
CC(NC(=O)Nc1ccccc1N(C)C)c1ccc2c(c1)OCCO2,test_scaffolds
CC(C)CN(C(=O)Nc1ccccc1N(C)C)C1CC1,test_scaffolds
CC1CCCC(NC(=O)Nc2ccccc2N(C)C)C1,test_scaffolds
CN(C)c1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
CN(C)c1ccccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
COc1ccc(OCCN(C)C(=O)Nc2ccccc2N(C)C)cc1,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccccc2N(C)C)cc1OC,test_scaffolds
CN(C)c1ccccc1NC(=O)N1CCCCCC1,test_scaffolds
CN(C)c1ccccc1NC(=O)NCCc1ccccc1F,test_scaffolds
CN(C)c1ccccc1NC(=O)NCCc1ccc(F)cc1,test_scaffolds
CC(C)CN(C(=O)Nc1cccc(NC(=O)C(C)C)c1)C1CC1,test_scaffolds
CC1CCC(NC(=O)Nc2cccc(NC(=O)C(C)C)c2)CC1,test_scaffolds
CC(C)C(=O)Nc1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
CC(C)C(=O)Nc1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
O=C(Nc1cccc(-c2nnco2)c1)N(CC1CCOC1)C1CC1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
c1ccc2nc(SCc3nnnn3C3CC3)ccc2c1,test_scaffolds
O=C(OCc1nc(-c2ccco2)no1)c1ccc2c(c1)OCO2,test_scaffolds
CC(=O)N1CCC(NC(=O)CSc2nccn2C)CC1,test_scaffolds
O=C(NCCCOCc1ccco1)c1c(F)cccc1F,test_scaffolds
Cc1nnc(SC(C)c2nc(C(C)(C)C)no2)n1N,test_scaffolds
Cc1cc(SCc2nnnn2C2CC2)nc2ccccc12,test_scaffolds
C=CCn1c(SCc2nnnn2C2CC2)nnc1C1CC1,test_scaffolds
CCCC(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
CC(C)C(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
CC(C)CC(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
CCCCC(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
O=C(CC1CCCC1)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
CCC(CC)C(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
CCCC(CCC)C(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
COCC(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
CCOCC(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
O=C(CCCc1ccccc1)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
N#Cc1cccc(CNC(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1cccc(NC(=O)C2CC2)c1,test_scaffolds
Cc1cc(CNC(=O)Nc2cccc(NC(=O)C3CC3)c2)ccc1F,test_scaffolds
Cc1ccccc1CNC(=O)Nc1cccc(NC(=O)C2CC2)c1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)Nc1cccc(NC(=O)C2CC2)c1,test_scaffolds
CN(Cc1ccccc1F)C(=O)Nc1cccc(NC(=O)C2CC2)c1,test_scaffolds
O=C(NCc1ccccc1Cl)Nc1cccc(NC(=O)C2CC2)c1,test_scaffolds
CC(NC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccccc1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)NCCOc2ccccc2)c1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)N(CC(C)C)C2CC2)c1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
COCC(=O)Nc1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
COCC(=O)Nc1cccc(NC(=O)NCC(C)c2ccccc2)c1,test_scaffolds
COCC(=O)Nc1cccc(NC(=O)NC2CCCCC2C)c1,test_scaffolds
Cc1cccc(CSc2cc(N3CCOCC3)ncn2)c1,test_scaffolds
Fc1ccccc1CSc1cc(N2CCOCC2)ncn1,test_scaffolds
Fc1cccc(CSc2cc(N3CCOCC3)ncn2)c1,test_scaffolds
Fc1ccc(CSc2cc(N3CCOCC3)ncn2)cc1,test_scaffolds
NC(=O)CSc1cc(N2CCOCC2)ncn1,test_scaffolds
O=C(CSc1cc(N2CCOCC2)ncn1)NC1CCCCC1,test_scaffolds
Cc1ccc(CSc2cc(N3CCOCC3)ncn2)cc1,test_scaffolds
Cc1ccc(C)c(CSc2cc(N3CCOCC3)ncn2)c1,test_scaffolds
Clc1ccccc1CSc1cc(N2CCOCC2)ncn1,test_scaffolds
Clc1ccc(CSc2cc(N3CCOCC3)ncn2)cc1,test_scaffolds
Clc1cccc(CSc2cc(N3CCOCC3)ncn2)c1,test_scaffolds
CC1CN(c2cc(SCc3ccccc3)ncn2)CC(C)O1,test_scaffolds
CC1CN(c2cc(SCc3ccccc3F)ncn2)CC(C)O1,test_scaffolds
CCCNC(=O)CSc1cc(N2CC(C)OC(C)C2)ncn1,test_scaffolds
COc1ccc2ccc(OC(=O)Cn3nc4ccccn4c3=O)cc2c1,test_scaffolds
NC(=O)c1ccccc1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
Cc1ccc(-n2cnc3cc(C(N)=O)ccc32)c(C)c1,test_scaffolds
CNC(=O)c1ccc2c(c1)ncn2-c1ccccc1,test_scaffolds
COCCNC(=O)c1ccc2c(c1)ncn2-c1ccccc1,test_scaffolds
NC(=O)CNC(=O)c1ccc2c(c1)ncn2-c1ccccc1,test_scaffolds
CCCN(CCC)C(=O)c1nc(-c2cnccn2)no1,test_scaffolds
CC(C)N(C(=O)c1nc(-c2cnccn2)no1)C(C)C,test_scaffolds
CC(C)CN(CC(C)C)C(=O)c1nc(-c2cnccn2)no1,test_scaffolds
CCCCN(C)C(=O)c1nc(-c2cnccn2)no1,test_scaffolds
CCCCN(CC)C(=O)c1nc(-c2cnccn2)no1,test_scaffolds
CC(C)CCNC(=O)c1nc(-c2cnccn2)no1,test_scaffolds
CC(C)OCCCNC(=O)c1nc(-c2cnccn2)no1,test_scaffolds
COCC(C)NC(=O)c1nc(-c2cnccn2)no1,test_scaffolds
CCOCCCNC(=O)c1nc(-c2cnccn2)no1,test_scaffolds
CCCCCNC(=O)c1nc(-c2cnccn2)no1,test_scaffolds
CCC(C)N(C(=O)c1nc(-c2cnccn2)no1)C(C)CC,test_scaffolds
C=CCN(CC=C)C(=O)c1nc(-c2cnccn2)no1,test_scaffolds
O=C(Nc1ncccn1)c1nc(-c2cnccn2)no1,test_scaffolds
Cc1ccnc(NC(=O)c2nc(-c3cnccn3)no2)n1,test_scaffolds
Cc1cc(NC(=O)c2nc(-c3cnccn3)no2)no1,test_scaffolds
COC(=O)C1CC(=O)c2c(cc(OC)cc2OC)C1,test_scaffolds
O=C(NCC(F)(F)F)c1nc(-c2cnccn2)no1,test_scaffolds
O=C(Nc1ccccc1SC(F)F)c1cccc2cn[nH]c12,test_scaffolds
COC(=O)C1CC(=O)c2c(OC)ccc(Cl)c2C1,test_scaffolds
COCC(=O)Nc1ccc(NC(=O)NCC(C)c2ccccc2)cc1,test_scaffolds
CC1Cc2ccccc2N1C(=O)c1csc(-c2cnccn2)n1,test_scaffolds
CN1C(=O)C(C(=O)Nc2cccc(Cl)c2Cl)c2ccccc21,test_scaffolds
O=C(c1csc(-c2cnccn2)n1)N1CCCC1,test_scaffolds
CN1CCN(C(=O)c2csc(-c3cnccn3)n2)CC1,test_scaffolds
COCC(=O)Nc1ccc(NC(=O)NC2CCCCC2C)cc1,test_scaffolds
O=C(c1csc(-c2cnccn2)n1)N1CCc2ccccc21,test_scaffolds
CC(=O)N1CCN(C(=O)c2csc(-c3cnccn3)n2)CC1,test_scaffolds
COCC(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
O=C(Nc1ccc2ncccc2c1)c1csc(-c2cnccn2)n1,test_scaffolds
Cc1ccc2c(NC(=O)c3csc(-c4cnccn4)n3)cccc2n1,test_scaffolds
O=C(Nc1cccc2ncccc12)c1csc(-c2cnccn2)n1,test_scaffolds
CCOC(=O)C1(CCC(=O)OC)CCc2ccccc2C1=O,test_scaffolds
CCOC(=O)C1C(=O)COc2cc(OC)ccc21,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2cc(=O)[nH]c3ccccc23)CC1,test_scaffolds
CC(=O)C1CC(=O)c2c(O)ccc(Br)c2C1,test_scaffolds
CC(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2,test_scaffolds
CC(C)(C)OC(=O)N1CCC2(CCc3ccc(N)cc3O2)CC1,test_scaffolds
O=C(Nc1cccc(C(=O)N2CCCC2)c1)N1CCCCCC1,test_scaffolds
Cc1cccc(C(=O)N2CCCC2)c1NC(=O)NC1CCCCCC1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)NC2CC2)cc1Cl,test_scaffolds
CCN(CC)C(=O)Cc1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
CC1CCCC(NC(=O)Nc2ccc(CC(=O)NC(C)C)cc2)C1,test_scaffolds
CC(C)NC(=O)Cc1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
CC1CCC(NC(=O)Nc2ccc(CC(=O)NC(C)C)cc2)CC1,test_scaffolds
CC(C)NC(=O)Cc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
CCS(=O)(=O)NCC(c1cccnc1)c1cn(C)c2ccccc12,test_scaffolds
CC(C)(C)C(=O)NCc1noc(-c2ccc(C(F)(F)F)cn2)n1,test_scaffolds
CCCc1cc(C(=O)N2CCC(NS(C)(=O)=O)CC2)[nH]n1,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)c2cccc3cn[nH]c23)CC1,test_scaffolds
Cc1cccc2nc(CSc3nncc4ccccc34)cc(=O)n12,test_scaffolds
O=C(Cn1nc2ccccn2c1=O)NCC1(c2ccccc2)CC1,test_scaffolds
Cc1ccccc1OCC(=O)NCC1(O)CCCC1,test_scaffolds
O=C(COc1ccccc1F)NCC1(O)CCCC1,test_scaffolds
COc1cccc(OCC(=O)NCC2(O)CCCC2)c1,test_scaffolds
COc1ccc(OCC(=O)NCC2(O)CCCC2)cc1,test_scaffolds
CC(C)c1ccc(OCC(=O)NCC2(O)CCCC2)cc1,test_scaffolds
CCOc1ccc(OCC(=O)NCC2(O)CCCC2)cc1,test_scaffolds
CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC1(O)CCCC1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2ccccc2F)n1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2cccc(C#N)c2)n1,test_scaffolds
Cc1ccc(C)c(C(=O)NCCn2nc(C)cc2C)c1,test_scaffolds
Cc1ccc(C(=O)NCCn2nc(C)cc2C)c(C)c1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2cccn(C)c2=O)n1,test_scaffolds
COc1nn(C)cc1C(=O)NCCn1nc(C)cc1C,test_scaffolds
Cc1cc(C)c(C(=O)NCCn2nc(C)cc2C)c(C)c1,test_scaffolds
Cc1cc(C)n(CCNC(=O)C(C)Oc2ccccc2)n1,test_scaffolds
Cc1cc(C)n(CCNC(=O)COc2ccccc2C)n1,test_scaffolds
Cc1cccc(OCC(=O)NCCn2nc(C)cc2C)c1,test_scaffolds
CSc1ccccc1C(=O)NCCn1nc(C)cc1C,test_scaffolds
Cc1cc(C)n(CCNC(=O)COc2ccccc2F)n1,test_scaffolds
Cc1cc(C)n(CCNC(=O)COc2ccc(F)cc2)n1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2c(F)cccc2Cl)n1,test_scaffolds
COC(=O)c1ccc(C(=O)NCCn2nc(C)cc2C)cc1,test_scaffolds
Cc1cc(C)n(CCNC(=O)COc2ccc(Cl)cc2)n1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2ccccc2C(F)(F)F)n1,test_scaffolds
Cc1cc(C)n(CCNC(=O)NCc2ccccc2)n1,test_scaffolds
Cc1cc(C)n(CCNC(=O)NCc2ccc(F)cc2)n1,test_scaffolds
COc1ccc(CNC(=O)NCCn2nc(C)cc2C)cc1,test_scaffolds
Cc1cc(C)n(CCNC(=O)NCc2ccc(Cl)cc2)n1,test_scaffolds
COc1ccc(CNC(=O)NCCn2nc(C)cc2C)cc1OC,test_scaffolds
Cc1cc(C)n(CCNS(=O)(=O)CCc2ccccc2)n1,test_scaffolds
CCOC(=O)COc1cccc(NC(=O)NC2CC2)c1,test_scaffolds
C=CCOC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O,test_scaffolds
CCN(CC)C(=O)COc1cccc(NC(=O)NC2CC2)c1,test_scaffolds
CCNC(=O)COc1cccc(NC(=O)NC2CCCC(C)C2)c1,test_scaffolds
CCNC(=O)COc1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
CCNC(=O)COc1cccc(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
CCNC(=O)COc1cccc(NC(=O)NC2CCCCC2C)c1,test_scaffolds
CC1(O)C(O)C(CO)OC1n1ccc2c(=O)[nH]c(N)nc21,test_scaffolds
CCNC(=O)COc1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
CNC(=O)c1cccc(NC(=O)NCCOc2cccc(F)c2)c1C,test_scaffolds
COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br,test_scaffolds
Cc1nnc(CNC(=O)Cc2csc(NC(=O)C3CC3)n2)o1,test_scaffolds
CNC(=O)c1cccc(NC(=O)NC2CCCC(C)C2)c1C,test_scaffolds
CC(=O)Nc1nc(CC(=O)NCc2nc3ccccc3[nH]2)cs1,test_scaffolds
CC(=O)Nc1nc(CC(=O)N2CCN(S(C)(=O)=O)CC2)cs1,test_scaffolds
CNC(=O)c1cccc(NC(=O)NCCc2cccc(F)c2)c1C,test_scaffolds
CNC(=O)c1cccc(NC(=O)NC2CCCCC2)c1C,test_scaffolds
CCn1c(Cc2ccccc2)nnc1SCC(=O)N(C)C,test_scaffolds
CNC(=O)c1cccc(NC(=O)NCCc2ccccc2F)c1C,test_scaffolds
CNC(=O)c1cccc(NC(=O)NC2CCC(C)CC2)c1C,test_scaffolds
CNC(=O)c1cccc(NC(=O)NCCc2ccc(F)cc2)c1C,test_scaffolds
CNC(=O)c1cccc(NC(=O)N2CCCCCC2)c1C,test_scaffolds
CNC(=O)Cc1ccccc1NC(=O)NCCc1ccccc1,test_scaffolds
CNC(=O)Cc1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
CNC(=O)Cc1ccccc1NC(=O)NC1CCCCC1C,test_scaffolds
Cc1cc(C(=O)Oc2ccc(NC(=O)c3cccs3)cc2)no1,test_scaffolds
CCCCc1nnc(NC(=O)c2c(F)cccc2F)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccccc2S(C)(=O)=O)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(NC(N)=O)cc2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2cccc(NC(N)=O)c2)s1,test_scaffolds
Cc1cnc(NC(=O)CCNc2ccccc2C)s1,test_scaffolds
CCc1cccc(OC(=O)C(C)NC(=O)c2ccccc2)c1,test_scaffolds
CCc1cccc(OC(=O)c2cc(NC(C)=O)cc(NC(C)=O)c2)c1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc2c(c1)CCC2,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)Oc2ccc3c(c2)CCC3)c1,test_scaffolds
NC(=O)NCc1ccc(C(=O)Oc2ccc3c(c2)CCC3)cc1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)Oc2ccc3c(c2)CCC3)cc1,test_scaffolds
COC(=O)C1CCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)Cc2csc(-c3ccccc3)n2)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)C(C)Oc2ccc(C#N)cc2)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)CCCc2nc3ccccc3s2)CC1,test_scaffolds
Cc1ccc(-c2nc(C)sc2CC(=O)NCC(F)(F)F)cc1,test_scaffolds
COC(=O)c1cccn1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
O=C(OCc1nc(-c2ccccc2)no1)c1cnn(-c2ccccc2)n1,test_scaffolds
CS(=O)(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(OCC(=O)NCc2cccs2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(OCC(=O)c2ccc[nH]2)cc1,test_scaffolds
Cc1c(C(=O)NC2CCCC2)c(C(F)(F)F)nn1C(C)C,test_scaffolds
CC1CC(C)CN(C(=O)C(C)Oc2ccc(S(C)(=O)=O)cc2)C1,test_scaffolds
CC1CC(C)CN(C(=O)COc2ccc(S(C)(=O)=O)cc2)C1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccc(S(C)(=O)=O)cc1,test_scaffolds
CC1CCCN(C(=O)COc2ccc(S(C)(=O)=O)cc2)C1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(S(C)(=O)=O)cc1,test_scaffolds
CCCOc1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
CCCCOc1ccc(OC)cc1NC(=O)NC1CC1,test_scaffolds
CC(C)Oc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1Cl,test_scaffolds
CC(C)Oc1ccc(NC(=O)NCC2CCCO2)cc1Cl,test_scaffolds
CC(C)NC(=O)COC(=O)c1csc(-c2ccco2)n1,test_scaffolds
CC1CC(C)CN(C(=O)c2ccccc2NC(=O)N2CCOCC2)C1,test_scaffolds
O=C1CC(c2noc(-c3cccs3)n2)CN1Cc1cccs1,test_scaffolds
O=C1CC(c2noc(-c3ccc(F)cc3)n2)CN1Cc1cccs1,test_scaffolds
O=C1CC(c2noc(-c3cccc(F)c3)n2)CN1Cc1cccs1,test_scaffolds
O=C1CC(c2noc(-c3ccccc3F)n2)CN1Cc1cccs1,test_scaffolds
COc1cc(F)ccc1NC(=O)N(CC(C)C)C1CC1,test_scaffolds
CC(C)C(NC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1ccccc1,test_scaffolds
O=C(c1nc(-c2cnccn2)no1)N1CCN(c2ncccn2)CC1,test_scaffolds
NC(=O)C(NC(=O)Cn1nc2ccccn2c1=O)c1ccccc1,test_scaffolds
CSc1ccccc1C(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
COc1ccc2c(C)c(C(=O)NCc3nnc(C)o3)oc2c1,test_scaffolds
CC(C(=O)NCc1ccccn1)n1nnc2ccccc2c1=O,test_scaffolds
Cn1cc(C(=O)N2CCC(C(=O)Nc3nccs3)CC2)nn1,test_scaffolds
Cc1noc(-c2ccc(NC(=O)COc3ccccc3F)cc2)n1,test_scaffolds
O=C(Nc1cccnc1)c1ccc(OCC(=O)C2CC2)cc1,test_scaffolds
O=C(NCCn1nc(-c2ccco2)ccc1=O)c1n[nH]c2ccccc12,test_scaffolds
Cc1noc(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1,test_scaffolds
Cc1nc(C)c2c(C)c(C(=O)NC(C3CC3)C3CC3)sc2n1,test_scaffolds
CC1(C(=O)NC2CCCc3[nH]c(=O)ccc32)CC1(Cl)Cl,test_scaffolds
FC(F)Oc1ccc(Br)cc1C1OCCO1,test_scaffolds
CC(C)CNC(=O)c1ccccc1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
CS(=O)(=O)c1cc(Br)ccc1C1OCCO1,test_scaffolds
CCCc1cc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)[nH]n1,test_scaffolds
CC1CCC(N(C)C(=O)Nc2ccccc2C(=O)N(C)C)CC1,test_scaffolds
CC1CCCC(NC(=O)Nc2cc(C(=O)N(C)C)ccc2Cl)C1,test_scaffolds
CC(NC(=O)Nc1cc(C(=O)N(C)C)ccc1Cl)C1CCCO1,test_scaffolds
CN(C)C(=O)c1ccc(Cl)c(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
CN(C)C(=O)c1ccc(Cl)c(NC(=O)NC2CC2)c1,test_scaffolds
CN(C)C(=O)c1ccc(Cl)c(NC(=O)NCC2CCCO2)c1,test_scaffolds
CN(C)C(=O)c1ccc(Cl)c(NC(=O)N(C)C2CCCCC2)c1,test_scaffolds
CN(C)C(=O)c1ccc(Cl)c(NC(=O)N2CCCCCC2)c1,test_scaffolds
O=S(=O)(NCc1cc[nH]n1)c1cncc(Br)c1,test_scaffolds
O=C(Nc1cccc(Oc2ncccn2)c1)NC1CCCC1,test_scaffolds
Cc1ccc(NC(=O)NCc2ccnn2C)cc1-n1cnnn1,test_scaffolds
Cc1ccc(NC(=O)NCC2CCCO2)cc1-n1cnnn1,test_scaffolds
COC1CCN(C(=O)Nc2cccc(Cn3cccn3)c2)CC1,test_scaffolds
CS(=O)(=O)NCCNC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
Cc1c(NC(=O)COC2CCCC2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
O=C(NCCc1ccc(F)cc1)NC(C1CC1)C1CC1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCCc2ccc(F)cc2)ccc1F,test_scaffolds
NS(=O)(=O)c1cccc(C(=O)N(Cc2ccco2)C2CC2)c1,test_scaffolds
COc1ccccc1OC(=O)Cc1csc(N2CCNC2=O)n1,test_scaffolds
CNC(=O)c1cc2ccccc2n1Cc1ccccc1F,test_scaffolds
Cc1ccc(CCCC(=O)Nc2nc(C)cs2)cc1,test_scaffolds
O=C(Nc1cccc(Cn2cccn2)c1)N1CCc2ccccc2C1,test_scaffolds
COc1ccccc1N1CCN(C(=O)C2CCN(C)C(=O)C2)CC1,test_scaffolds
CCc1ncncc1C(=O)NCCN1CCOCC1,test_scaffolds
CC1CN(C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)CCO1,test_scaffolds
CC1CN(C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)CC(C)O1,test_scaffolds
COCc1cccc(NC(=O)NC2CCCC(C)C2)c1,test_scaffolds
CCOc1ccc(OC(=O)Cc2csc(N3CCNC3=O)n2)cc1,test_scaffolds
CCc1ncncc1C(=O)N1CCc2cc(OC)c(OC)cc2C1,test_scaffolds
COc1cccc(N2CCN(C(=O)C3CCN(C)C(=O)C3)CC2)c1,test_scaffolds
N#CC1(C(=O)Nc2ccc3c(c2)OCCO3)CCCC1,test_scaffolds
O=C(Oc1ccc2c(c1)OCO2)C1(c2ccc(F)cc2)CC1,test_scaffolds
CC(C)c1cccc(C(C)C)c1NC(=O)C1CCN(C)C(=O)C1,test_scaffolds
O=C(NCc1nc2ccccc2[nH]1)C1(c2ccc(F)cc2)CC1,test_scaffolds
CC(C)c1csc(NC(=O)C2(C#N)CCCC2)n1,test_scaffolds
CN1CCC(C(=O)N2CCN(CC=Cc3ccccc3)CC2)CC1=O,test_scaffolds
CN1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1=O,test_scaffolds
Cc1cccc(N2CCN(C(=O)C3CCN(C)C(=O)C3)CC2)c1C,test_scaffolds
COCCOc1cc(NC(=O)NC2CCCCC2)ccc1OC,test_scaffolds
COCCOc1cc(NC(=O)NC2CCC(C)CC2)ccc1OC,test_scaffolds
COCCOc1cc(NC(=O)NC2CCCCC2C)ccc1OC,test_scaffolds
COCCOc1ccc(NC(=O)NC2CCC(C)CC2)cc1,test_scaffolds
COCCOc1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
CNC(=O)COc1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(-c3ccccn3)o2)c1OC,test_scaffolds
CS(=O)(=O)c1ccccc1C(=O)Nc1nnc(-c2ccccn2)o1,test_scaffolds
CSc1ccccc1C(=O)Nc1nnc(-c2ccccn2)o1,test_scaffolds
CCSc1ccccc1C(=O)Nc1nnc(-c2ccccn2)o1,test_scaffolds
CSc1cccc(C(=O)Nc2nnc(-c3ccccn3)o2)c1,test_scaffolds
CCSc1cccc(C(=O)Nc2nnc(-c3ccccn3)o2)c1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)Nc2nnc(-c3ccccn3)o2)c1,test_scaffolds
CSc1ccc(C(=O)Nc2nnc(-c3ccccn3)o2)cc1,test_scaffolds
CCSc1ccc(C(=O)Nc2nnc(-c3ccccn3)o2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccn3)o2)cc1,test_scaffolds
O=C(CCCSc1ccccc1)Nc1nnc(-c2ccccn2)o1,test_scaffolds
O=C(CCSc1ccc(F)cc1)Nc1nnc(-c2ccncc2)o1,test_scaffolds
Cc1ccc(SCCC(=O)Nc2nnc(-c3ccncc3)o2)cc1,test_scaffolds
CCN(Cc1ccccc1)C(=O)C1CCCN(S(C)(=O)=O)C1,test_scaffolds
O=C(NCc1nnc2ccccn12)Nc1ccc2oc(C3CC3)nc2c1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1cccc(OCC(F)(F)F)c1,test_scaffolds
O=C(NCC1CCCO1)Nc1cccc(OCC(F)(F)F)c1,test_scaffolds
Cc1ccc(OC(=O)Cc2csc(N3CCNC3=O)n2)c(C)c1,test_scaffolds
Cn1nccc1CNC(=O)Nc1ccc(OC2CCCC2)cc1,test_scaffolds
O=C(NCc1ccccn1)Nc1ccc(OC2CCCC2)cc1,test_scaffolds
CC1CCN(S(=O)(=O)NCCCOc2ccccc2)CC1,test_scaffolds
O=C(NCCc1ccco1)c1cnn(-c2ccc(Cl)cc2)c1,test_scaffolds
CS(=O)(=O)c1cccc(S(=O)(=O)NCC2CC2)c1,test_scaffolds
Cn1nccc1CNC(=O)Nc1ccccc1SC1CCCC1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1ccccc1SC1CCCC1,test_scaffolds
CN1CCC(C(=O)Nc2ccc3ccccc3n2)CC1=O,test_scaffolds
CNC(=O)CNC(=O)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
O=C(CNC(=O)C1(c2ccc(F)cc2)CC1)NC1CC1,test_scaffolds
O=C(NCC(O)c1ccccc1)C1(c2ccc(F)cc2)CC1,test_scaffolds
CN(CCc1ccncc1)c1ccc(C(F)(F)F)cc1N,test_scaffolds
O=C(NCc1ccc(Cn2cncn2)cc1)C1CCCc2ccccc21,test_scaffolds
COc1ccc(CN(C)C(=O)C2CCCN(S(C)(=O)=O)C2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(CNc2ncccn2)cc1,test_scaffolds
O=C(NCc1coc(-c2cccs2)n1)C1(c2ccc(F)cc2)CC1,test_scaffolds
NS(=O)(=O)CCCNc1nc2ccccc2o1,test_scaffolds
Cc1nc2cc(NC(=O)C3CCCN3S(C)(=O)=O)ccc2s1,test_scaffolds
COc1ccccc1CN(C)C(=O)C1CCCN(S(C)(=O)=O)C1,test_scaffolds
Cc1ccc(CN(C)C(=O)C2CCCN(S(C)(=O)=O)C2)cc1,test_scaffolds
CN(Cc1ccc(Cl)cc1)C(=O)C1CCCN(S(C)(=O)=O)C1,test_scaffolds
CN1CCC(C(=O)N2CCN(c3cnccn3)CC2)CC1=O,test_scaffolds
CCc1ncncc1C(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
CN(C)c1ccc(NC(=O)NC2CC2)c(C(F)(F)F)c1,test_scaffolds
CN(C)c1ccc(NC(=O)NCC2CCCO2)c(C(F)(F)F)c1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)NC2CCCC(C)C2)c1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)N(C)Cc2c(C)noc2C)c1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)N(CC(C)C)C2CC2)c1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
C#Cc1cccc(NC(=O)C2CCN(C)C(=O)C2)c1,test_scaffolds
CCc1ccc(C(C)NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,test_scaffolds
Cc1ccccc1C(C)NC(=O)C1CCCN(S(C)(=O)=O)C1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
NC(=O)c1cc(N)ccc1Sc1cccs1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)s1,test_scaffolds
CCN(Cc1cccc(NC(=O)NC2CCCC(C)C2)c1)C(C)=O,test_scaffolds
CCN(Cc1cccc(NC(=O)NC2CCCCC2)c1)C(C)=O,test_scaffolds
CCN(Cc1cccc(NC(=O)NCC(=O)N2CCCC2)c1)C(C)=O,test_scaffolds
CCN(Cc1cccc(NC(=O)NC2CCC(C)CC2)c1)C(C)=O,test_scaffolds
CCN(Cc1cccc(NC(=O)NC2CCCCC2C)c1)C(C)=O,test_scaffolds
CCN(Cc1cccc(NC(=O)NCC2CCCO2)c1)C(C)=O,test_scaffolds
CCN(Cc1cccc(NC(=O)N2CCCCCC2)c1)C(C)=O,test_scaffolds
CCN(Cc1ccccc1NC(=O)NC1CCCC(C)C1)C(C)=O,test_scaffolds
CCN(Cc1ccccc1NC(=O)NC(C)C1CCCO1)C(C)=O,test_scaffolds
O=C(COC1CCCCC1)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
CCN(Cc1ccccc1NC(=O)NCCc1ccccc1)C(C)=O,test_scaffolds
CCN(Cc1ccccc1NC(=O)NC1CCCCC1)C(C)=O,test_scaffolds
CCN(Cc1ccccc1NC(=O)NCC(=O)N1CCCC1)C(C)=O,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C2(C#N)CCCCC2)cc1,test_scaffolds
COc1cccc(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
COc1ccccc1NC(=O)C1(C#N)CCCCC1,test_scaffolds
CCOc1ccc(NC(=O)C2(C#N)CCCCC2)cc1,test_scaffolds
COc1ccc(NC(=O)C2(C#N)CCCCC2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
N#CC1(C(=O)Nc2ccc(C(N)=O)cc2)CCCCC1,test_scaffolds
N#Cc1ccc(NC(=O)C2(C#N)CCCCC2)cc1,test_scaffolds
N#CC1(C(=O)Nc2ccc(F)c(F)c2F)CCCCC1,test_scaffolds
COc1ccc(NC(=O)C2(C#N)CCCCC2)cc1OC,test_scaffolds
N#CC1(C(=O)N2CCC(C(N)=O)CC2)CCCCC1,test_scaffolds
COc1ccc(C)cc1NC(=O)C1(C#N)CCCCC1,test_scaffolds
COc1ccc(OC)c(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
N#Cc1cccc(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
COc1ccc(NC(=O)C2(C#N)CCCCC2)c(OC)c1,test_scaffolds
CCOc1ccccc1NC(=O)C1(C#N)CCCCC1,test_scaffolds
Cc1ccc(C(=O)NC(C2CC2)C2CC2)cc1NS(C)(=O)=O,test_scaffolds
CN(Cc1ccsc1)C(=O)C1(C#N)CCCCC1,test_scaffolds
COc1cc(F)ccc1NC(=O)C1(C#N)CCCCC1,test_scaffolds
N#CC1(C(=O)N2CCCC(CO)C2)CCCCC1,test_scaffolds
COCc1ccccc1NC(=O)C1(C#N)CCCCC1,test_scaffolds
N#CC1(C(=O)N2CCN(c3nccs3)CC2)CCCCC1,test_scaffolds
N#CC1(C(=O)N2CCC(CC(N)=O)CC2)CCCCC1,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NCc3cccc(C)c3)ccc21,test_scaffolds
Cc1cc(NC(=O)C(C)n2nc(-c3ccccc3)ccc2=O)no1,test_scaffolds
CC(C(=O)N1CCCC1)n1nc(-c2ccccc2)ccc1=O,test_scaffolds
Cc1ccc(-c2ccc(=O)n(C(C)C(=O)Nc3ccncc3)n2)cc1,test_scaffolds
Cc1ccc(-c2ccc(=O)n(C(C)C(=O)Nc3cc(C)on3)n2)cc1,test_scaffolds
COc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCCC3)n2)cc1,test_scaffolds
CC(C)NC(=O)C(C)n1nc(-c2ccc3c(c2)OCO3)ccc1=O,test_scaffolds
CC(C)CNC(=O)C(C)n1nc(-c2ccc3c(c2)OCO3)ccc1=O,test_scaffolds
CCC(C)NC(=O)C(C)n1nc(-c2ccc3c(c2)OCO3)ccc1=O,test_scaffolds
CCCCNC(=O)C(C)n1nc(-c2ccc3c(c2)OCO3)ccc1=O,test_scaffolds
CC(C(=O)Nc1ccncc1)n1nc(-c2ccc(F)cc2)ccc1=O,test_scaffolds
Cc1cc(NC(=O)C(C)n2nc(-c3ccc(F)cc3)ccc2=O)no1,test_scaffolds
CC(C(=O)N1CCCC1)n1nc(-c2ccc(F)cc2)ccc1=O,test_scaffolds
Cc1ccc(=O)n(CC(=O)N2CCCc3ccccc32)n1,test_scaffolds
Cc1ccc(=O)n(CC(=O)N2c3ccc(F)cc3CCC2C)n1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)Cn1nc(C)ccc1=O,test_scaffolds
Cc1ccc(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)n1,test_scaffolds
Cc1ccc(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)n1,test_scaffolds
Cc1ccc(=O)n(C(C)C(=O)N2CCCc3ccccc32)n1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)C(C)n1nc(C)ccc1=O,test_scaffolds
Cc1ccc(=O)n(C(C)C(=O)NCc2ccc3c(c2)OCO3)n1,test_scaffolds
Cc1ccc(=O)n(C(C)C(=O)NCCc2c[nH]c3ccccc23)n1,test_scaffolds
CC(C(=O)Nc1ccon1)n1nc(-c2ccccc2)ccc1=O,test_scaffolds
CC(C(=O)N1CCNC(=O)C1)n1nc(-c2ccccc2)ccc1=O,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)NCCSc2ccccc2)C1,test_scaffolds
CC(C)(C)c1cccc(OCC(=O)N2CCCC(C(N)=O)C2)c1,test_scaffolds
Cc1cccc(CNC(=O)c2cc(Br)cn2C)c1,test_scaffolds
CCN(CCC#N)c1c(C#N)cnc2ccccc12,test_scaffolds
Brc1cccnc1NCCOc1ccccc1,test_scaffolds
O=C1CC(c2noc(-c3ccc[nH]c3=O)n2)CN1c1cccc(F)c1,test_scaffolds
O=C1CC(c2noc(-c3ccccc3)n2)CN1Cc1cccs1,test_scaffolds
Cc1ccccc1-c1nc(C2CC(=O)N(Cc3cccs3)C2)no1,test_scaffolds
Cc1ccc(-c2nc(C3CC(=O)N(Cc4cccs4)C3)no2)cc1,test_scaffolds
Cc1cccc(-c2nc(C3CC(=O)N(Cc4cccs4)C3)no2)c1,test_scaffolds
O=C1CC(c2noc(-c3ccccc3)n2)CN1CCc1ccccc1,test_scaffolds
Cc1ccccc1-c1nc(C2CC(=O)N(CCc3ccccc3)C2)no1,test_scaffolds
Cc1ccc(-c2nc(C3CC(=O)N(CCc4ccccc4)C3)no2)cc1,test_scaffolds
Cc1cccc(-c2nc(C3CC(=O)N(CCc4ccccc4)C3)no2)c1,test_scaffolds
CN(Cc1ccc(F)c(F)c1)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
CN(Cc1ccc(F)c(F)c1)C(=O)Cc1c[nH]c2ccccc12,test_scaffolds
CN(Cc1ccc(F)c(F)c1)C(=O)Cc1ccccc1F,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2ccc(F)c(F)c2)c1,test_scaffolds
CC(c1ccccc1)N1CCN(CC(=O)c2ccco2)CC1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCc1nc2ccccc2o1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NC1CCCCC1,test_scaffolds
O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(=O)oc1,test_scaffolds
Cc1ccc2c(NC(=O)c3cccc(-n4cnnn4)c3)cccc2n1,test_scaffolds
Cc1ccc2c(NC(=O)C3CCCC3)cccc2n1,test_scaffolds
Cc1ccc2c(NC(=O)c3nc4ccccc4s3)cccc2n1,test_scaffolds
O=C(Nc1cccc2ncccc12)c1nc2ccccc2s1,test_scaffolds
O=C(NCc1ccc(OCc2ccccc2)cc1)c1ccc(=O)oc1,test_scaffolds
COc1ccc(C(F)(F)F)cc1NC(=O)CCc1c(C)noc1C,test_scaffolds
Cc1nc2cc(NC(=O)c3ccc(Cn4ccnc4)cc3)ccc2s1,test_scaffolds
O=C(NCc1ccc(F)cc1F)c1ccc(Cn2ccnc2)cc1,test_scaffolds
COc1ccc2c(c1)CCN(C(=O)c1cnn(-c3ccccc3)n1)C2,test_scaffolds
O=C(Cc1noc2ccccc12)Nc1nc(-c2ccco2)cs1,test_scaffolds
O=C(NCc1nc2ccccc2[nH]1)c1csc(-c2ccccc2)n1,test_scaffolds
O=C(NCCc1ccncc1)c1csc(-c2ccccc2)n1,test_scaffolds
O=C(Cn1ccc2ccccc21)NCc1nc(-c2ccccc2)no1,test_scaffolds
O=C(Cn1ccc2ccccc21)Nc1ccc(-n2cnnn2)cc1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)Cn3ccc4ccccc43)c2)cs1,test_scaffolds
COc1cccc2cc(C(=O)NCc3nc4ccccc4[nH]3)c(=O)oc12,test_scaffolds
COc1ncccc1C(=O)Nc1nc(-c2ccco2)cs1,test_scaffolds
CCOC(=O)C1CCc2sc(NC(=O)c3cnc(C)cn3)nc21,test_scaffolds
Cc1nc2ccccn2c1C(=O)Nc1ccc(-n2cnnn2)cc1,test_scaffolds
Cc1nc2ccccn2c1C(=O)NCC1CCCCC1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCC1CCCCC1,test_scaffolds
CNC(=O)Cc1csc(NC(=O)CCc2c(C)noc2C)n1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cccc(OC(F)F)c1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCCc1ccncc1,test_scaffolds
Cn1cc(C(=O)Nc2nc(-c3cccnc3)cs2)nn1,test_scaffolds
Cn1cc(C(=O)N2CCN(c3ccccc3Cl)CC2)nn1,test_scaffolds
Cn1cc(C(=O)N2CCN(c3cccc(Cl)c3Cl)CC2)nn1,test_scaffolds
Cc1ccc2c(NC(=O)CC(C)(C)C)cccc2n1,test_scaffolds
O=C(CCC(=O)c1ccc(Cl)cc1)NC1CCCc2ccccc21,test_scaffolds
COc1cc(CNC(=O)Cc2cccc(C)c2)cc(OC)c1OC,test_scaffolds
Cn1cc(C(=O)N2CCN(c3ccccc3F)CC2)nn1,test_scaffolds
Cn1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1,test_scaffolds
CC(=O)c1ccc(N2CCN(C(=O)c3cn(C)nn3)CC2)cc1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3cn(C)nn3)CC2)c1,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3cn(C)nn3)CC2)c1,test_scaffolds
Cc1ccc(Cl)cc1N1CCN(C(=O)c2cn(C)nn2)CC1,test_scaffolds
Cn1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)nn1,test_scaffolds
Cc1ccc2nc(CN3CCC(C(=O)Nc4cccnc4)CC3)[nH]c2c1,test_scaffolds
O=S(=O)(C1CC1)N1CCN(c2ccccc2)CC1,test_scaffolds
O=S(=O)(C1CC1)N1CCN(c2cccc(Cl)c2)CC1,test_scaffolds
O=S(=O)(C1CC1)N1CCN(c2ccc(Cl)cc2)CC1,test_scaffolds
CC(=O)c1ccc(N2CCN(S(=O)(=O)C3CC3)CC2)cc1,test_scaffolds
COc1cccc(N2CCN(S(=O)(=O)C3CC3)CC2)c1,test_scaffolds
Cc1ccc(C)c(N2CCN(S(=O)(=O)C3CC3)CC2)c1,test_scaffolds
O=S(=O)(C1CC1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
O=S(=O)(C1CC1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
O=S(=O)(C1CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,test_scaffolds
O=S(=O)(C1CC1)N1CCN(c2cccc(Cl)c2Cl)CC1,test_scaffolds
O=C(C1CCCC1)N(Cc1ccsc1)Cc1ccco1,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N(Cc1ccsc1)Cc1ccco1,test_scaffolds
O=C(c1cnccn1)N(Cc1ccsc1)C1CC1,test_scaffolds
Cc1cc(C(=O)N(Cc2ccsc2)C2CC2)no1,test_scaffolds
O=C(c1cc2ccccc2o1)N(Cc1ccsc1)C1CC1,test_scaffolds
COc1cccc2cc(C(=O)N(Cc3ccsc3)C3CC3)oc12,test_scaffolds
O=S(=O)(c1cccs1)N(Cc1ccsc1)C1CC1,test_scaffolds
O=C(NCc1ccccc1)N(Cc1ccsc1)C1CC1,test_scaffolds
O=C(NCc1cccs1)N(Cc1ccsc1)C1CC1,test_scaffolds
O=C(NCc1ccc(F)cc1)N(Cc1ccsc1)C1CC1,test_scaffolds
COc1ccc(CNC(=O)N(Cc2ccsc2)C2CC2)cc1,test_scaffolds
COc1ccc(CNC(=O)N(Cc2ccsc2)C2CC2)cc1OC,test_scaffolds
COCCN(Cc1ccsc1)C(=O)C1CCCCC1,test_scaffolds
CCCN(Cc1ccsc1)C(=O)c1cn(C)nc1OC,test_scaffolds
CCCN(Cc1ccsc1)C(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
O=C(c1ccco1)N(Cc1ccsc1)CC(F)(F)F,test_scaffolds
O=C(NCc1ccccc1)c1csc(-n2cccc2)n1,test_scaffolds
COc1ccccc1CNC(=O)c1csc(-n2cccc2)n1,test_scaffolds
Cc1ccc(CNC(=O)c2csc(-n3cccc3)n2)cc1,test_scaffolds
CC(NC(=O)c1csc(-n2cccc2)n1)c1ccccc1,test_scaffolds
O=C(NCc1ccc(Cl)cc1)c1csc(-n2cccc2)n1,test_scaffolds
COc1cccc(CNC(=O)c2csc(-n3cccc3)n2)c1,test_scaffolds
O=C(NCc1ccccc1F)c1csc(-n2cccc2)n1,test_scaffolds
COc1ccc(CNC(=O)c2csc(-n3cccc3)n2)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1csc(-n2cccc2)n1,test_scaffolds
O=C(NCc1ccncc1)c1csc(-n2cccc2)n1,test_scaffolds
O=C(NCc1ccc(F)cc1F)c1csc(-n2cccc2)n1,test_scaffolds
O=S(=O)(Cc1cccc(Cl)c1)NCC1(O)CCCC1,test_scaffolds
CCC(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)CC(C)(C)C)CC1,test_scaffolds
CCOc1ccccc1C(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)c2cccc(Cl)c2)CC1,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1,test_scaffolds
CCOCC(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)c2c(F)cccc2F)CC1,test_scaffolds
COC1CCN(S(=O)(=O)Cc2cccc(C)c2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
CCCCS(=O)(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
Cc1cc(NC(=O)Cn2ccc3ccccc32)no1,test_scaffolds
Cc1nnc(NC(=O)C(C)n2nnc3ccccc3c2=O)s1,test_scaffolds
CC(C(=O)NCCc1cccs1)n1nnc2ccccc2c1=O,test_scaffolds
Cc1nc(C)c(CC(=O)NCCOc2ccc(F)cc2)s1,test_scaffolds
O=C(Cn1cccn1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1,test_scaffolds
O=C(NCc1cccs1)N1CCN(CC(F)(F)F)CC1,test_scaffolds
COC1CCN(S(=O)(=O)c2c(C)noc2C)CC1,test_scaffolds
Cc1noc(C)c1CN1CCN(S(=O)(=O)C(C)C)CC1,test_scaffolds
O=C(NCCN1CCN(C(=O)C2CCCCC2)CC1)c1cccs1,test_scaffolds
O=C(NCCN1CCN(C(=O)c2ccccn2)CC1)c1cccs1,test_scaffolds
O=C(NCCN1CCN(C(=O)c2ccncc2)CC1)c1ccsc1,test_scaffolds
O=C(NCCN1CCN(C(=O)c2cccs2)CC1)c1ccccc1,test_scaffolds
O=C(NCCN1CCN(C(=O)c2ccsc2)CC1)c1ccccc1,test_scaffolds
O=C(NCC(F)(F)F)C1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
O=C(NCC(F)(F)F)C1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
O=C(Nc1nccs1)C1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
O=C(Nc1nccs1)C1CCN(C(=O)Cc2ccccc2)CC1,test_scaffolds
Cc1cccc(CC(=O)N2CCC(C(=O)Nc3nccs3)CC2)c1,test_scaffolds
Cc1cc(NC(=O)c2cccc3ccccc23)sn1,test_scaffolds
Cc1cc(NC(=O)c2ccc3ccccc3c2)sn1,test_scaffolds
COc1ccc(CCNC(=O)Nc2cc(C)ns2)cc1,test_scaffolds
Cn1nc(C(=O)N2CCC(C(=O)NCC(F)(F)F)CC2)ccc1=O,test_scaffolds
O=C(Nc1nccs1)C1CCN(C(=O)Cc2ccc(F)cc2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCC(C(=O)Nc3nccs3)CC2)c(C)o1,test_scaffolds
O=C(Nc1nccs1)C1CCN(C(=O)Cn2cccn2)CC1,test_scaffolds
Cc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)sn1,test_scaffolds
Cc1noc(CNC(=O)c2cccc(-n3cnnn3)c2)n1,test_scaffolds
Cc1noc(CNC(=O)CCc2c(C)noc2C)n1,test_scaffolds
Cc1cc(C(=O)N2CCN(CCNC(=O)C3CCC(=O)N3)CC2)no1,test_scaffolds
Cc1noc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)n1,test_scaffolds
CCc1ccc(S(=O)(=O)NCc2nc(C)no2)s1,test_scaffolds
Cc1noc(CNS(=O)(=O)c2ccc(C)s2)n1,test_scaffolds
CCCC(=O)NCCCOc1cccc2cccnc12,test_scaffolds
CC(C)C(=O)NCCCOc1cccc2cccnc12,test_scaffolds
CC(C)(C)C(=O)NCCCOc1cccc2cccnc12,test_scaffolds
CC(C)CC(=O)NCCCOc1cccc2cccnc12,test_scaffolds
CC(C)(C)CC(=O)NCCCOc1cccc2cccnc12,test_scaffolds
COCC(=O)NCCCOc1cccc2cccnc12,test_scaffolds
CCOC(=O)NCCCOc1cccc2cccnc12,test_scaffolds
Cc1nc(C)c(C(=O)NCCCOc2cccc3cccnc23)s1,test_scaffolds
O=C(NCCCOc1cccc2cccnc12)c1cccnc1,test_scaffolds
CCCC(=O)NCCOc1cccc2cccnc12,test_scaffolds
CC(C)C(=O)NCCOc1cccc2cccnc12,test_scaffolds
CCCCC(=O)NCCOc1cccc2cccnc12,test_scaffolds
CC(C)(C)C(=O)NCCOc1cccc2cccnc12,test_scaffolds
CC(C)CC(=O)NCCOc1cccc2cccnc12,test_scaffolds
CC(C)(C)CC(=O)NCCOc1cccc2cccnc12,test_scaffolds
CCC(CC)C(=O)NCCOc1cccc2cccnc12,test_scaffolds
O=C(NCCOc1cccc2cccnc12)C1CCCCC1,test_scaffolds
COCC(=O)NCCOc1cccc2cccnc12,test_scaffolds
CCOCC(=O)NCCOc1cccc2cccnc12,test_scaffolds
O=C(COc1ccccc1)NCCOc1cccc2cccnc12,test_scaffolds
Cc1ccccc1OCC(=O)NCCOc1cccc2cccnc12,test_scaffolds
Cc1cccc(OCC(=O)NCCOc2cccc3cccnc23)c1,test_scaffolds
Cc1ccc(OCC(=O)NCCOc2cccc3cccnc23)cc1,test_scaffolds
O=C(COc1ccc(F)cc1)NCCOc1cccc2cccnc12,test_scaffolds
O=C(CCC1CCCC1)N1CCN(S(=O)(=O)C2CC2)CC1,test_scaffolds
O=C(NCCc1ccccc1)N1CCN(S(=O)(=O)C2CC2)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)C3CC3)CC2)cc1,test_scaffolds
O=C(c1cc2ccccc2[nH]1)N1CCN(S(=O)(=O)C2CC2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(S(=O)(=O)C3CC3)CC2)no1,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)Nc1nc2c(s1)C(=O)CCC2,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)N(CC(F)(F)F)c1cccnc1,test_scaffolds
O=C(NCc1cccs1)N1CCN(S(=O)(=O)C2CC2)CC1,test_scaffolds
O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)C2CC2)CC1,test_scaffolds
O=S(=O)(c1ccc(F)cc1)N1CCN(S(=O)(=O)C2CC2)CC1,test_scaffolds
O=S(=O)(c1ccccc1F)N1CCN(S(=O)(=O)C2CC2)CC1,test_scaffolds
O=S(=O)(c1cccc(F)c1)N1CCN(S(=O)(=O)C2CC2)CC1,test_scaffolds
O=C(NC1CC1)N1CCC(C(=O)N2CCCCC2)CC1,test_scaffolds
CC1CCCCN1C(=O)C1CCN(C(=O)NC2CC2)CC1,test_scaffolds
CC1CCCN(C(=O)C2CCN(C(=O)NC3CC3)CC2)C1,test_scaffolds
CC1CCN(C(=O)C2CCN(C(=O)NC3CC3)CC2)CC1,test_scaffolds
CCC1CCCCN1C(=O)C1CCN(C(=O)NC2CC2)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)C2CCN(C(=O)NC3CC3)CC2)CC1,test_scaffolds
NC(=O)C1CCN(C(=O)C2CCN(C(=O)NC3CC3)CC2)CC1,test_scaffolds
CC1CCCC(C)N1C(=O)C1CCN(C(=O)NC2CC2)CC1,test_scaffolds
CC1CC(C)CN(C(=O)C2CCN(C(=O)NC3CC3)CC2)C1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)C1CCN(C(=O)NC2CC2)CC1,test_scaffolds
O=C(Nc1cccnc1)C1CCN(C(=O)NC2CC2)CC1,test_scaffolds
O=C(NC1CC1)C1CCN(C(=O)NC2CC2)CC1,test_scaffolds
Cc1nnc(CNC(=O)C2CCN(C(=O)NC3CC3)CC2)o1,test_scaffolds
O=C(NCc1nc2ccccc2[nH]1)C1CCCN(C(=O)NC2CC2)C1,test_scaffolds
O=C(NCCOc1ccc(F)cc1)C1CCCN(C(=O)NC2CC2)C1,test_scaffolds
O=C(CNC(=O)c1ccc(=O)[nH]c1)Nc1nccs1,test_scaffolds
O=C(COCc1ccccc1Cl)Nc1cccc2cn[nH]c12,test_scaffolds
CC1CN(Cc2sccc2Br)CC(C)(C)O1,test_scaffolds
CC1CN(C(=O)c2cc(Br)c[nH]2)CC(C)(C)O1,test_scaffolds
CCC(CC)N(C)C(=O)c1cnc2ccccn2c1=O,test_scaffolds
Cc1cc(NC(=O)COCc2ccccc2Cl)n(C)n1,test_scaffolds
O=C(Nc1nncs1)c1ccc(Br)cc1O,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(Br)cc1O,test_scaffolds
CN(Cc1ccoc1)C(=O)c1ccc(Br)cc1O,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc(Br)cc1O,test_scaffolds
CC(Cn1cccn1)NC(=O)c1ccc(Br)cc1O,test_scaffolds
Cc1nc(CNC(=O)c2ccc(Br)cc2O)cs1,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(Br)cc1O,test_scaffolds
CC(C)C(=O)Nc1nc(CC(=O)Nc2nnc3ccccn23)cs1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)N(C)Cc2cccs2)cc1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)N2CC(C)CC(C)C2)cc1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)N2CCCC(C)C2)cc1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)N2CCC(C)CC2)cc1,test_scaffolds
CC(Sc1ncn[nH]1)C(=O)N1CCc2ccccc2C1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2C)CC1,test_scaffolds
COc1cccc(OCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)c1,test_scaffolds
CCC1CCCCN1C(=O)COc1cccc(OC)c1,test_scaffolds
COc1cccc(OCC(=O)NCc2cccs2)c1,test_scaffolds
COc1cccc(OCC(=O)N2CC(C)CC(C)C2)c1,test_scaffolds
COc1cccc(OCC(=O)N2CCCC(C)C2)c1,test_scaffolds
COc1cccc(OCC(=O)N(C)Cc2cccs2)c1,test_scaffolds
COc1cccc(OCC(=O)NCC(=O)Nc2ccc(F)cc2)c1,test_scaffolds
COc1cccc(OCC(=O)NCC(=O)Nc2c(C)cccc2C)c1,test_scaffolds
COCc1ccc(C(=O)NCCCc2ccccc2)cc1,test_scaffolds
COc1ccc(COC(=O)C2Cc3ccccc3C(=O)O2)cc1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1ccc(COC)cc1,test_scaffolds
CCOc1ccccc1OC(=O)c1ccc(C(N)=O)cc1,test_scaffolds
CCOC(=O)c1sc(NC(=O)CCc2c(C)noc2C)cc1C,test_scaffolds
NC(=O)c1ccc(C(=O)OCCCc2ccncc2)cc1,test_scaffolds
O=C(Cn1ccccc1=O)Nc1ccccc1C(=O)N1CCCCC1,test_scaffolds
CN(C)c1ncccc1NC(=O)COC1CCCC1,test_scaffolds
Cc1c(C(=O)NCC2CCOC2)cnn1C(C)(C)C,test_scaffolds
CC(C)(C)C(NC(=O)c1ccncc1)c1cccs1,test_scaffolds
NC(=O)CCCNC(=O)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1cccnc1N1CCCC1,test_scaffolds
Cn1c(=O)ccn(CC(=O)Nc2cccnc2N2CCCC2)c1=O,test_scaffolds
CC(=O)c1cc(C(=O)NCc2cccc(C)c2)n(C)c1,test_scaffolds
CN(Cc1ccc(F)c(F)c1)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
CCN(C(=O)c1cc(C)nc2onc(C)c12)C1CC1,test_scaffolds
Cc1ccc(NC(=O)c2cc(N3CCOCC3)ccn2)cc1,test_scaffolds
O=C(NC1CCCC1)c1cc(N2CCCC2)ccn1,test_scaffolds
NC(=O)Cn1nc(-c2ccccn2)n(-c2ccccc2)c1=O,test_scaffolds
N#CCCn1nc(-c2ccccn2)n(-c2ccccc2)c1=O,test_scaffolds
O=c1n(CCO)nc(-c2ccccn2)n1-c1ccccc1,test_scaffolds
CSc1nc(C2CC=CCC2C(=O)NCc2ccccc2)n[nH]1,test_scaffolds
Clc1ccc2[nH]c(-c3cncc(N4CCCC4)n3)nc2c1,test_scaffolds
Brc1ccc2[nH]c(-c3cncc(N4CCCC4)n3)nc2c1,test_scaffolds
NC(=O)c1cncc(S(=O)(=O)c2ccccc2)n1,test_scaffolds
Cc1cccc2[nH]c(-c3cncc(N4CCCC4)n3)nc12,test_scaffolds
Cc1ccc2[nH]c(-c3cncc(N4CCCC4)n3)nc2c1,test_scaffolds
OCCNc1nnc(-c2cnccn2)n1CCO,test_scaffolds
CSc1nnc(-c2cnccn2)n1CCCO,test_scaffolds
CCOCCn1c(SC)nnc1-c1cnccn1,test_scaffolds
NC(=O)c1nccnc1S(=O)(=O)c1ccccc1,test_scaffolds
COc1ccc(Cc2nc3n(n2)CC(O)CS3)cc1OC,test_scaffolds
c1ccc(COc2cncc(NC3=NCCN3)n2)cc1,test_scaffolds
Clc1ccc(COc2cncc(NC3=NCCN3)n2)cc1,test_scaffolds
Brc1ccccc1COc1cncc(NC2=NCCN2)n1,test_scaffolds
COC(=O)CSc1nnc(-c2cnccn2)n1N,test_scaffolds
c1ncc(N2CCOCC2)nc1-c1nnc(N2CCCCC2)o1,test_scaffolds
COCc1ccccc1NC(=O)c1c(C)noc1C,test_scaffolds
CS(=O)(=O)n1c(CC2CCCCC2)nc2ccccc21,test_scaffolds
c1ccc(Nc2nc(-c3cncc(N4CCOCC4)n3)ns2)cc1,test_scaffolds
c1ccc(N2CCN(c3nnc(-c4ccccn4)s3)CC2)cc1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1,test_scaffolds
CSc1nnc(-c2ccccn2)n1-c1ccccc1,test_scaffolds
Cn1c2cccnc2n2c(=O)c3cccnc3c(C#N)c12,test_scaffolds
CN(c1ccc(OC(=O)C2CCCC2)cc1)S(C)(=O)=O,test_scaffolds
Cc1cc(OC(=O)c2nc3nccc(C)n3n2)cc(C)c1Cl,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ccccc2N)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2cc(N)cc(F)c2)CC1,test_scaffolds
O=C(Nc1ccnn1Cc1cccc2ccccc12)c1cnccn1,test_scaffolds
N#Cc1ccccc1OCC(=O)NCC1CC=CCC1,test_scaffolds
N#Cc1ccc(OCC(=O)NCC2CC=CCC2)cc1,test_scaffolds
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Oc2cccc(C)c2C)c1,test_scaffolds
Cc1cccc(OC(=O)c2cccc(S(C)(=O)=O)c2)c1C,test_scaffolds
Cc1cccc(OC(=O)c2ccc(CNC(N)=O)cc2)c1C,test_scaffolds
CCOC(=O)CCNC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3cccc(C)c3C)nc2n1,test_scaffolds
Cc1cccc(OC(=O)c2nc3nccc(C)n3n2)c1C,test_scaffolds
Cc1ccnc2nc(C(=O)Oc3cccc(C(C)(C)C)c3)nn12,test_scaffolds
O=C(CCOc1ccccc1F)NCc1cccs1,test_scaffolds
CCOC(=O)CCNC(=O)c1cccc2cccnc12,test_scaffolds
CCOC(=O)CCNC(=O)c1ccc2ccccc2n1,test_scaffolds
NS(=O)(=O)c1cccc(S(=O)(=O)NCC2CC=CCC2)c1,test_scaffolds
NS(=O)(=O)c1ccc(S(=O)(=O)NCC2CC=CCC2)cc1,test_scaffolds
O=S(=O)(NCC1CC=CCC1)c1ccc(F)cc1,test_scaffolds
O=S(=O)(NCC1CC=CCC1)c1ccccc1F,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)NCC2CC=CCC2)cc1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)NCC2CC=CCC2)c1,test_scaffolds
O=C(Nc1ccc(-c2nnco2)cc1)c1ccc(F)cc1F,test_scaffolds
O=C(Nc1ccc(-c2nnco2)cc1)c1ccc(F)cc1Cl,test_scaffolds
COc1ccc(CC(=O)Nc2ccc(-c3nnco3)cc2)c(OC)c1,test_scaffolds
O=C(CN1CCc2ccccc21)NCc1ccccn1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OC(=O)c1cc(F)cc(F)c1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OC(=O)c1ccc(F)cc1F,test_scaffolds
CC(=O)c1ccc(NC(=O)NCC2CC=CCC2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)NCC2CC=CCC2)c1,test_scaffolds
Cc1nnc(SC(C)c2nc(C(C)C)no2)n1N,test_scaffolds
Cc1noc(C(C)NCC(c2ccccc2)c2c[nH]c3ccccc23)n1,test_scaffolds
CCCCc1noc(C(C)Sc2nccn2C2CC2)n1,test_scaffolds
CCCc1noc(C(C)Sc2nccn2C2CC2)n1,test_scaffolds
CC(=O)N1CCN(C(=O)c2ccn(C)c(=O)c2)CC1,test_scaffolds
Cn1ccc(C(=O)OCc2ccccc2Cl)cc1=O,test_scaffolds
Cc1ncsc1CCOC(=O)Cn1ncc2ccccc2c1=O,test_scaffolds
Cn1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1=O,test_scaffolds
Cn1ccc(C(=O)OCc2ccc(Cl)cc2)cc1=O,test_scaffolds
CC(OC(=O)c1ccn(C)c(=O)c1)c1ccc(Cl)cc1,test_scaffolds
COc1cccc(COC(=O)c2ccn(C)c(=O)c2)c1,test_scaffolds
Cc1ccc(C(C)OC(=O)c2ccn(C)c(=O)c2)cc1,test_scaffolds
CC1C(OC(=O)c2ccn(C)c(=O)c2)CC2CC1C2(C)C,test_scaffolds
CN(C(=O)c1cnn2cccnc12)C(c1ccccc1)c1ccccc1,test_scaffolds
Cn1ccc(C(=O)Nc2cc(Cl)ccc2N2CCOCC2)cc1=O,test_scaffolds
CCOC(=O)N1CCCC(C(=O)N(C)Cc2ccc(OC)cc2)C1,test_scaffolds
Cc1ccc(-n2cnnn2)cc1NC(=O)c1cnccn1,test_scaffolds
Cc1cnc(C(=O)Nc2cc(-n3cnnn3)ccc2C)cn1,test_scaffolds
CCC(C(=O)Nc1cc(-n2cnnn2)ccc1C)c1ccccc1,test_scaffolds
O=C(Nc1cccc(-n2cnnn2)c1)C1(c2cccc(Cl)c2)CC1,test_scaffolds
CC(C)CN1CCN(C(=O)c2ccn(C)c(=O)c2)CC1,test_scaffolds
CC(OC(=O)c1ccn(C)c(=O)c1)c1ccccc1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)c2ccn(C)c(=O)c2)CC1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)CC(F)(F)F)CC2)c1,test_scaffolds
O=C(CC(F)(F)F)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
Cn1ccc(C(=O)NC(c2ccccc2)c2ccccn2)cc1=O,test_scaffolds
CCOC(=O)N1CCCC(C(=O)Nc2ccc(Cl)cn2)C1,test_scaffolds
Cn1ccc(C(=O)NCc2nnc3n2CCCCC3)cc1=O,test_scaffolds
Cc1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CC(C)C(NC(=O)c1ccn(C)c(=O)c1)c1ccc2c(c1)OCCO2,test_scaffolds
Cn1ccc(C(=O)OCc2ccc(-n3cccn3)cc2)cc1=O,test_scaffolds
Cn1ccc(C(=O)N2CCCC(C(N)=O)C2)cc1=O,test_scaffolds
Cn1ccc(C(=O)N2CCN(Cc3ccsc3)CC2)cc1=O,test_scaffolds
O=C(CC(F)(F)F)N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
Cn1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1=O,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(F)cc2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccccc2F)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(C#N)cc2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2cccc(C#N)c2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2cccc(Br)c2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccccc2Br)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(Br)cc2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(F)cc2Br)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2cc(F)ccc2Br)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2cc(Br)ccc2F)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(Br)cc2F)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(Br)c(F)c2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccccc2O)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(O)c(Cl)c2)cs1,test_scaffolds
Cc1ccc(O)c(C(=O)N(C)Cc2csc(C)n2)c1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(Cl)cc2O)cs1,test_scaffolds
COc1ccc(C(=O)N(C)Cc2csc(C)n2)c(O)c1,test_scaffolds
COc1cccc(C(=O)N(C)Cc2csc(C)n2)c1O,test_scaffolds
Cc1nc(CN(C)C(=O)c2cccc(C)c2O)cs1,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2csc(C)n2)c(O)c1,test_scaffolds
Cc1nc(CN(C)C(=O)c2cc(Cl)ccc2O)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(=O)[nH]c2)cs1,test_scaffolds
COc1ccc(O)c(C(=O)N(C)Cc2csc(C)n2)c1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(Br)cc2O)cs1,test_scaffolds
Cc1cc(CN2CCN(C(=O)CC(F)(F)F)CC2)on1,test_scaffolds
Cc1nc(CN(C)c2ncccc2Br)cs1,test_scaffolds
CCOC(=O)N1CCCC(C(=O)Nc2cnc3ccccc3c2)C1,test_scaffolds
O=C(CN1CCN(C(=O)CC(F)(F)F)CC1)Nc1ccccc1,test_scaffolds
Cc1ccnc2nc(C(=O)OC(c3ccccc3)c3ccccn3)nn12,test_scaffolds
CC(C)Oc1ncccc1CNC(=O)c1cc[nH]n1,test_scaffolds
COc1cc(COC(=O)c2ccn(C)c(=O)c2)ccc1OC(F)F,test_scaffolds
CC(NC(=O)C1CC1)c1ccc(OC(F)F)cc1,test_scaffolds
CC(NC(=O)c1cc(Cl)c[nH]1)c1ccc(OC(F)F)cc1,test_scaffolds
CC(NC(=O)C1CCCN(C(N)=O)C1)c1ccc(OC(F)F)cc1,test_scaffolds
O=C(CCn1cncn1)NCC(c1ccccc1)N1CCOCC1,test_scaffolds
O=C(Cn1cnnn1)NCC1CCCc2ccccc21,test_scaffolds
CC(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
COCC(=O)Nc1ccc(NC(=O)c2cnoc2C)cc1,test_scaffolds
Cc1cc(C2CCCN2C(=O)C2COc3ccccc3O2)no1,test_scaffolds
CC(=O)N1CCCC(C(=O)N2CCCC2c2cc(C)on2)C1,test_scaffolds
Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)C1CC1,test_scaffolds
Cc1cc(C(=O)Nc2cc(C(=O)Nc3ccccc3)ccc2C)on1,test_scaffolds
CCN(CC)c1ccc(NC(=O)c2cn3c(C)cccc3n2)cn1,test_scaffolds
CCN(CC)c1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cn1,test_scaffolds
CCN(CC)c1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)cn1,test_scaffolds
CCN(CC)c1ccc(NC(=O)c2sccc2-n2cnnn2)cn1,test_scaffolds
CCN(CC)c1ccc(NC(=O)CC2OC(=O)c3ccccc32)cn1,test_scaffolds
O=C1c2cc(Br)ccc2S(=O)(=O)N1C1CC1,test_scaffolds
CC(OCCCN1C(=O)c2ccccc2S1(=O)=O)c1ccccc1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCCC1C(N)=O,test_scaffolds
Cc1ccc(-c2nnc(CCC(=O)N3CCCC3C(N)=O)o2)cc1,test_scaffolds
Cc1oc(-c2ccccc2)nc1CC(=O)N1CCCC1C(N)=O,test_scaffolds
COc1cc(C#N)ccc1Oc1nn2cc(C)nc2s1,test_scaffolds
CC1CC1C(=O)NCc1ccc(NS(C)(=O)=O)cc1,test_scaffolds
CN(CC(=O)NCC1CCCO1)C(=O)c1ccccc1,test_scaffolds
COc1ccc(COC(=O)C2CCN(C(=O)c3ccoc3)CC2)cc1,test_scaffolds
COc1cccc(COC(=O)C2CCN(C(=O)c3ccoc3)CC2)c1,test_scaffolds
CCCS(=O)(=O)N1CCN(C(C)c2ccccc2Cl)CC1,test_scaffolds
Cc1cc(C)cc(OCCC(=O)Nc2ccc(S(C)(=O)=O)cc2)c1,test_scaffolds
CC(C(=O)NCCc1ccc2c(c1)OCCO2)n1cccn1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)CCOc1cc(C)cc(C)c1,test_scaffolds
COC(=O)C(N)Cc1c[nH]c2ccc(OCc3ccccc3)cc12,test_scaffolds
O=C(NCc1ccccc1)c1ccccc1OC(=O)C1CCC1,test_scaffolds
CCn1nnc2cc(C(=O)Oc3cccc(C(C)=O)c3)ccc21,test_scaffolds
CC(=O)c1cccc(OC(=O)c2cccc(S(C)(=O)=O)c2)c1,test_scaffolds
CC(=O)c1cccc(OC(=O)c2ccc(CNC(N)=O)cc2)c1,test_scaffolds
CC(=O)c1cccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Oc2cccc(C(C)=O)c2)cc1,test_scaffolds
COc1ccc(C(=O)Oc2cccc(C(C)=O)c2)cc1OC,test_scaffolds
CC(=O)Nc1cccc(C(=O)Oc2cccc(C(C)=O)c2)c1,test_scaffolds
COc1cc(C)ccc1OC(=O)c1ccc(NC(N)=O)cc1,test_scaffolds
COc1cc(C)ccc1OC(=O)c1cccc(NC(C)=O)c1,test_scaffolds
Cc1cc(F)ccc1NC(=O)C(C)NS(=O)(=O)c1ccccc1,test_scaffolds
COCCc1ccc(OC(=O)c2cc(S(C)(=O)=O)ccc2C)cc1,test_scaffolds
COCCc1ccc(OC(=O)c2cccc(NC(C)=O)c2)cc1,test_scaffolds
CC=Cc1ccc(OC(=O)c2cccc(S(C)(=O)=O)c2)c(OC)c1,test_scaffolds
CC=Cc1ccc(OC(=O)c2ccc(CNC(N)=O)cc2)c(OC)c1,test_scaffolds
CC=Cc1ccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)c(OC)c1,test_scaffolds
CC1CC1C(=O)NCc1cccc(C(F)(F)F)c1,test_scaffolds
Cc1cc(C)cc(OCCC(=O)Nc2ccccc2C(N)=O)c1,test_scaffolds
CN(CC(=O)OCc1ccc(-n2cccn2)cc1)C(=O)c1ccccc1,test_scaffolds
CN(CC(=O)Oc1ccc(C#N)cc1Cl)C(=O)c1ccccc1,test_scaffolds
CN1CCC(C(=O)NC(c2ccc(F)cc2)C2CCCC2)CC1=O,test_scaffolds
CC(C)Oc1ccccc1C(C)NC(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
Cn1ccc(C(=O)NC2CCCC(C(F)(F)F)C2)cc1=O,test_scaffolds
O=C(Cc1ccc2c(c1)CCO2)Nc1ccc(-n2cncn2)nc1,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccc(-n3cncn3)cc2)cc1,test_scaffolds
O=C(CCOc1ccccc1F)Nc1ccc(-n2cncn2)cc1,test_scaffolds
O=C(Nc1ccc(-n2cncn2)cc1)C1CC2CCC1C2,test_scaffolds
COc1ccc(C(=O)N(Cc2ccco2)C2CC2)cc1,test_scaffolds
COc1cccc(C(=O)N(Cc2ccco2)C2CC2)c1,test_scaffolds
O=C(c1cccc(Cl)c1)N(Cc1ccco1)C1CC1,test_scaffolds
Cc1ccccc1C(=O)N(Cc1ccco1)C1CC1,test_scaffolds
Cc1cc(C)cc(C(=O)N(Cc2ccco2)C2CC2)c1,test_scaffolds
O=C(c1cccc(F)c1)N(Cc1ccco1)C1CC1,test_scaffolds
Cc1cccc(C(=O)N(Cc2ccco2)C2CC2)c1,test_scaffolds
O=C(c1ccc(F)c(F)c1)N(Cc1ccco1)C1CC1,test_scaffolds
O=C(c1cc(F)ccc1F)N(Cc1ccco1)C1CC1,test_scaffolds
COCc1cccc(C(=O)N(Cc2ccco2)C2CC2)c1,test_scaffolds
Cc1ccc(C(=O)N(Cc2ccco2)C2CC2)cc1F,test_scaffolds
NC1=NCC2c3ccccc3C(=O)c3ccccc3N12,test_scaffolds
COc1ccc(C(N)=O)cc1NC(=O)C1Cc2cc(Cl)ccc2O1,test_scaffolds
CCc1nc(NC(=O)CCCc2cccs2)sc1C,test_scaffolds
CCc1nc(NC(=O)CCn2ncc(=O)c3ccccc32)sc1C,test_scaffolds
O=C(c1ccccc1O)N1CCN(C(=O)C2CCCC2)CC1,test_scaffolds
O=C(COc1ccccc1F)N1CCN(C(=O)C2CCCC2)CC1,test_scaffolds
O=C(c1ccsc1)N1CCN(C(=O)C2CCCC2)CC1,test_scaffolds
CCCn1nc(C(=O)N2CCN(CC(=O)NCC)CC2)ccc1=O,test_scaffolds
CC1CCCCN1C(=O)CN1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(CC(=O)N3CCCCC3C)CC2)c(C)o1,test_scaffolds
O=C(NCCC1CCCC1)c1ccc2c(c1)OCCO2,test_scaffolds
CS(=O)(=O)NCCCNC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
Cc1nn(C)c2sc(C(=O)NCCCNS(C)(=O)=O)cc12,test_scaffolds
Cc1ccsc1CN(C)c1nnc(C)c(C)c1C#N,test_scaffolds
COC(=O)c1ccnc2[nH]cc(Br)c12,test_scaffolds
COC(=O)c1cnc2[nH]cc(Br)c2c1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(c2cccc3cnccc23)CC1,test_scaffolds
COC(=O)c1ccc(Br)c2ncccc12,test_scaffolds
Cc1cc(CN2CCN(c3nnc(C)c(C)c3C#N)CC2)no1,test_scaffolds
C=CCN(Cc1nc(C2CC2)no1)Cc1cccs1,test_scaffolds
Cc1cc(C)nc(NC(C)c2ccc(S(C)(=O)=O)cc2)n1,test_scaffolds
NC(=O)C(Nc1nccc(C(F)(F)F)n1)c1ccccc1,test_scaffolds
CC(C)(Oc1ccc(F)cc1)C(=O)N1CCCCC1,test_scaffolds
O=C(Cc1ccc2c(c1)CCC2)N1CCCCCC1,test_scaffolds
NC(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1,test_scaffolds
O=C(Cc1ccc2c(c1)CCC2)N1CCc2ccccc2C1,test_scaffolds
Cc1ccccc1CC(=O)N(C)Cc1ccccc1,test_scaffolds
O=C(CNS(=O)(=O)c1ccc2c(c1)CCC2)NC1CCCCC1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(C(N)=O)cc2)s1,test_scaffolds
NC(=O)c1ccc(C(=O)Oc2ccccc2F)cc1,test_scaffolds
NC(=O)c1ccc(C(=O)Oc2ccc(Br)cc2)cc1,test_scaffolds
NC(=O)c1ccc(C(=O)Oc2ccccc2Cl)cc1,test_scaffolds
NC(=O)c1ccc(C(=O)Oc2ccc(Cl)cc2)cc1,test_scaffolds
Cc1ccc(OC(=O)c2ccc(C(N)=O)cc2)cc1,test_scaffolds
Cc1cccc(OC(=O)c2ccc(C(N)=O)cc2)c1,test_scaffolds
Cc1ccccc1OC(=O)c1ccc(C(N)=O)cc1,test_scaffolds
NC(=O)c1ccc(C(=O)Oc2ccc(F)cc2)cc1,test_scaffolds
NC(=O)c1ccc(C(=O)Oc2cccc(Br)c2)cc1,test_scaffolds
NC(=O)c1ccc(C(=O)Oc2cccc(Cl)c2)cc1,test_scaffolds
O=C(c1cnn(-c2ccccc2)n1)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
COc1ccccc1OC(=O)c1ccc(C(N)=O)cc1,test_scaffolds
NC(=O)c1ccc(C(=O)Oc2cccc(F)c2)cc1,test_scaffolds
CCOc1cc(C#N)ccc1OC(=O)c1ccc(C(N)=O)cc1,test_scaffolds
Cc1noc(C)c1CCC(=O)OCc1nc2ccccc2[nH]1,test_scaffolds
NC(=O)c1ccc(C(=O)Oc2ccc3c(c2)CCC3)cc1,test_scaffolds
Cc1cc(C(C)Nc2ccc(C#N)cc2F)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(F)cc2)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccccc2F)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2cc(Cl)ccc2F)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(C#N)cc2)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2cccc(C#N)c2)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2cccc(Br)c2)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccccc2Br)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(Br)cc2)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(F)cc2Br)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2cc(F)ccc2Br)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2cc(Br)ccc2F)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(Br)cc2F)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(Br)c(F)c2)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccccc2O)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(O)c(Cl)c2)c(C)o1,test_scaffolds
Cc1ccc(O)c(C(=O)NC(C)c2cc(C)oc2C)c1,test_scaffolds
COc1cccc(C(=O)NC(C)c2cc(C)oc2C)c1O,test_scaffolds
Cc1ccc(C(=O)NC(C)c2cc(C)oc2C)c(O)c1,test_scaffolds
COc1ccc(O)c(C(=O)NC(C)c2cc(C)oc2C)c1,test_scaffolds
Nc1ccccc1-c1nc(-c2cccnc2)cs1,test_scaffolds
CCc1nc(NC(=O)C2CC(=O)Nc3cc(F)ccc32)sc1C,test_scaffolds
COC1CCCCC1OC(=O)c1oc2c(c1C)C(=O)CCC2,test_scaffolds
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)C1(C)CC1(Cl)Cl,test_scaffolds
COc1ccc(CCN2CCN(C(=O)c3ccc(F)cc3)CC2)cc1,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
CCNC(=O)CN1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
CCNC(=O)CN1CCN(C(C)C(=O)Nc2cc(C)cc(C)c2)CC1,test_scaffolds
CC(C)NC(=O)COc1ccc2c(c1)CCCC2=O,test_scaffolds
CC(C)CNC(=O)COc1ccc2c(c1)CCCC2=O,test_scaffolds
CCN(CC)C(=O)COc1ccc2c(c1)CCCC2=O,test_scaffolds
CC(C)(C)NC(=O)COc1ccc2c(c1)CCCC2=O,test_scaffolds
C=CCNC(=O)COc1ccc2c(c1)CCCC2=O,test_scaffolds
CC(C)N(C)C(=O)COc1ccc2c(c1)CCCC2=O,test_scaffolds
Cc1nc(COc2ccc3c(c2)CCCC3=O)cs1,test_scaffolds
Cc1noc(C)c1COc1ccc2c(c1)CCCC2=O,test_scaffolds
CCCNC(=O)COc1ccc2c(c1)CCCC2=O,test_scaffolds
CC(C)C(C)NC(=O)COc1ccc2c(c1)CCCC2=O,test_scaffolds
O=C(COc1ccc2c(c1)CCCC2=O)NCC(F)(F)F,test_scaffolds
O=C1CCCc2cc(OCCCOCC(F)(F)F)ccc21,test_scaffolds
COC(=O)CCCOc1ccc2c(c1)CCCC2=O,test_scaffolds
CCc1nc(COc2ccc3c(c2)CCCC3=O)cs1,test_scaffolds
CCCCNC(=O)COc1ccc2c(c1)CCCC2=O,test_scaffolds
CCC(C)(C)NC(=O)COc1ccc2c(c1)CCCC2=O,test_scaffolds
COCCCNC(=O)COc1ccc2c(c1)CCCC2=O,test_scaffolds
CC(Oc1ccc2c(c1)CCCC2=O)C(=O)N(C)C,test_scaffolds
CC(Oc1ccc2c(c1)CCCC2=O)C(=O)NC(C)(C)C,test_scaffolds
C=CCNC(=O)C(C)Oc1ccc2c(c1)CCCC2=O,test_scaffolds
CC(C)CNC(=O)C(C)Oc1ccc2c(c1)CCCC2=O,test_scaffolds
CCCNC(=O)C(C)Oc1ccc2c(c1)CCCC2=O,test_scaffolds
CCCCNC(=O)C(C)Oc1ccc2c(c1)CCCC2=O,test_scaffolds
C#CCNC(=O)C(C)Oc1ccc2c(c1)CCCC2=O,test_scaffolds
CCN(CC)C(=O)C(C)Oc1ccc2c(c1)CCCC2=O,test_scaffolds
CCOC(=O)C(C)Oc1ccc2c(c1)CCCC2=O,test_scaffolds
Cc1cc(C)c(NC(=O)C2(C#N)CCCCC2)c(C)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)C1(C#N)CCCCC1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)C1(C#N)CCCCC1,test_scaffolds
N#Cc1ccccc1NC(=O)C1(C#N)CCCCC1,test_scaffolds
Cc1cccc(C)c1NC(=O)C1(C#N)CCCCC1,test_scaffolds
N#CC1(C(=O)Nc2cccc(F)c2F)CCCCC1,test_scaffolds
Cc1c(F)cccc1NC(=O)C1(C#N)CCCCC1,test_scaffolds
Cc1nc(CN(C)C(=O)C2(C#N)CCCC2)cs1,test_scaffolds
CS(=O)(=O)c1cccc(OC(=O)c2ccc(F)cc2)c1,test_scaffolds
CS(=O)(=O)c1cccc(OC(=O)c2ccc(Cl)cc2)c1,test_scaffolds
CS(=O)(=O)c1cccc(OC(=O)c2cccc(Cl)c2)c1,test_scaffolds
CS(=O)(=O)c1cccc(OC(=O)c2ccccc2F)c1,test_scaffolds
CS(=O)(=O)c1cccc(OC(=O)c2ccccc2)c1,test_scaffolds
Cc1ccc(C(=O)Oc2cccc(S(C)(=O)=O)c2)cc1,test_scaffolds
Cc1ccccc1C(=O)Oc1cccc(S(C)(=O)=O)c1,test_scaffolds
CS(=O)(=O)c1cccc(OC(=O)c2cccc(F)c2)c1,test_scaffolds
CS(=O)(=O)c1cccc(OC(=O)c2ccccc2Cl)c1,test_scaffolds
Cc1cccc(C(=O)Oc2cccc(S(C)(=O)=O)c2)c1,test_scaffolds
CC1CN(S(=O)(=O)N(C)Cc2ccccc2)CCO1,test_scaffolds
Cn1cc(S(=O)(=O)NCC2(c3ccccc3)CC2)cc1C(N)=O,test_scaffolds
COc1cc(NC(=O)C2CCCCC2)ccc1NC(C)=O,test_scaffolds
CCCCCNC(=O)c1cc(-c2ccco2)nc2c(C(N)=O)ncn12,test_scaffolds
Cc1cc(C)cc(OCCC(=O)Nc2ccc(NC(N)=O)cc2)c1,test_scaffolds
CCCCNC(=O)c1cc(-c2ccco2)nc2c(C(N)=O)ncn12,test_scaffolds
CC(C)CNC(=O)c1cc(-c2ccco2)nc2c(C(N)=O)ncn12,test_scaffolds
Cc1ccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)o1,test_scaffolds
Cc1ccoc1C(=O)NC1CCN(S(C)(=O)=O)CC1,test_scaffolds
CS(=O)(=O)N1CCC(NC(=O)C2CC2c2ccc(F)cc2)CC1,test_scaffolds
CCCCN(C)C(=O)c1cc(-c2ccco2)nc2c(C(N)=O)ncn12,test_scaffolds
CC(NS(=O)(=O)N1CCOCC1)c1ccc(OC(F)F)cc1,test_scaffolds
COc1ccccc1-c1nnc(-c2n[nH]c3ccccc23)o1,test_scaffolds
COc1cccc(-c2nnc(-c3n[nH]c4ccccc34)o2)c1,test_scaffolds
Cn1nccc1-c1nnc(-c2ccccc2Br)o1,test_scaffolds
COc1ccc(NC(C)C(=O)Nc2ccc3c(c2)OCCCO3)cn1,test_scaffolds
Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)c(C)c1,test_scaffolds
Cc1cccc(CNC(C)C(=O)NCc2ccccc2)c1,test_scaffolds
Cn1cc(-c2nc(C(=O)OC3CCCCC3)cs2)cn1,test_scaffolds
Cc1nc(C)c(C(=O)Oc2ccc3ccncc3c2)s1,test_scaffolds
O=C(CCC(=O)c1ccccc1)NCC1COc2ccccc2O1,test_scaffolds
CNC(=O)c1nn(-c2cccc(Br)c2)c2c1CCCC2,test_scaffolds
COc1ccc2oc(C)c(C(=O)Nc3ccc(C#N)cc3)c2c1,test_scaffolds
CC(NC(N)=O)C(=O)Nc1cccc2ncccc12,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2ccc(OC)cc2)cc1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2ccccc2F)cc1,test_scaffolds
COc1ccc2oc(C)c(C(=O)NCC(C)(C)N3CCOCC3)c2c1,test_scaffolds
CC(C(=O)NCCCc1ccccc1)n1ccnc1,test_scaffolds
CC(=O)N(C)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CC(=O)N(C)c1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
COc1ccc2oc(C)c(C(=O)Nc3ccccc3C(C)=O)c2c1,test_scaffolds
COc1ccc(NC(=O)CCNc2ncccn2)cn1,test_scaffolds
O=C(OCc1nc(-c2ccc3c(c2)OCO3)no1)c1ccsc1,test_scaffolds
CC1CCN(C(=O)C2CCN(C(=O)c3ccsc3)CC2)CC1,test_scaffolds
CC(=O)Nc1cccc(-n2nnnc2SCc2cccc(C)c2)c1,test_scaffolds
O=C(NCC1CCCO1)c1cc(-c2cccc3ccccc23)[nH]n1,test_scaffolds
COC(=O)C1(NC(=O)Cc2ccc(F)cc2)CCCC1,test_scaffolds
Cc1nc2ccccc2c(=O)n1CC(=O)NCc1ccccc1Cl,test_scaffolds
Cc1ccc(CNC(=O)Cn2c(C)nc3ccccc3c2=O)cc1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2cc(C(C)C)n[nH]2)o1,test_scaffolds
COC(=O)C1(NC(=O)c2sc(C)nc2C)CCCC1,test_scaffolds
COC(=O)C1(NC(=O)Cn2ccccc2=O)CCCC1,test_scaffolds
COC(=O)C1(NC(=O)c2cnn(C)c2)CCCC1,test_scaffolds
CCc1ccc(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1,test_scaffolds
CC(Oc1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
O=C(NC1CC1)c1cccnc1Nc1cccc(F)c1,test_scaffolds
O=C(c1cc[nH]n1)N1CCC(c2nc3ccccc3o2)CC1,test_scaffolds
CC(C)c1cc(C(=O)N(C)Cc2cccnc2)n[nH]1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)c1cccc(N2CCNC2=O)c1,test_scaffolds
CC(C)CNC(=O)c1cc2cc(NC(=O)c3cccs3)ccc2[nH]1,test_scaffolds
O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2nccs2)CC1,test_scaffolds
CN1CCN(C(=O)c2cc(C3CC3)[nH]n2)C(c2ccccc2)C1,test_scaffolds
COC(=O)COc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CNC(=O)CN(C)C(=O)C1(c2cccc(C(F)(F)F)c2)CCCC1,test_scaffolds
CNC(=O)CN(C)C(=O)c1c(-n2cccc2)sc(C)c1C,test_scaffolds
COC(=O)C1CCN(C(=O)COc2cc(C)ccc2Cl)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccc(C)cc2C)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccc(C(C)C)c(C)c2)CC1,test_scaffolds
COC(=O)c1ccccc1OCC(=O)N1CCCCC1,test_scaffolds
Cc1nnc(CSc2nnc(COc3ccc(F)cc3)o2)o1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccccc2C(C)C)CC1,test_scaffolds
CCC1CCCCN1C(=O)COc1ccc(CC(=O)OC)cc1,test_scaffolds
c1ccc(COc2ccc(-c3nnco3)cc2)cc1,test_scaffolds
COc1cccc(C(N)=O)c1OCC(=O)c1ccc[nH]1,test_scaffolds
CC(=O)NCCNC(=O)c1cc(C)nc2ccc(C)cc12,test_scaffolds
COC(=O)C1CN(C(=O)C2CCCC2)c2ccccc2O1,test_scaffolds
CCC1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCO1,test_scaffolds
COC(=O)c1ccc(CNC(=O)Cc2cccc(F)c2)cc1,test_scaffolds
COC(=O)c1ccc(CNC(=O)Cc2ccccc2F)cc1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)C(C)Oc2ccc(C#N)cc2)C1,test_scaffolds
Cc1cccc(N2CCN(c3ncccn3)CC2)c1C,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2cccc(F)c2)C1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccc(C)cc2OC)C1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccc(F)cc2)C1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccc(OC)cc2)C1,test_scaffolds
COCC(C)Nc1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
NS(=O)(=O)c1ccc2[nH]c(-c3ccccn3)nc2c1,test_scaffolds
C=CCn1c(C)cc(C(=O)CN2CCN(C(C)=O)CC2)c1C,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)OCCCO3)C1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2nc3ccccc3o2)CC1,test_scaffolds
CN(Cc1cnn(C)c1)S(=O)(=O)c1ccc2c(c1)CCO2,test_scaffolds
COC(=O)CC(NC(=O)C1CC1)c1ccc(Cl)cc1,test_scaffolds
CC(C)(C)CC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc2[nH]nnc2c1,test_scaffolds
O=C(CN1CCCC1=O)NCc1ccc(-c2ccc(Cl)cc2)o1,test_scaffolds
CNC(=O)CN(C)C(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCCc1ccco1,test_scaffolds
Clc1cc(CSc2nncs2)cc2c1OCCO2,test_scaffolds
COc1cc(CCNc2ncccn2)ccc1OC(F)F,test_scaffolds
Clc1cccc(-c2noc(CNCc3ccco3)n2)c1,test_scaffolds
CC(=O)N1CCC(NC(=O)c2cncn2-c2ccccc2)CC1,test_scaffolds
Cc1csc(=O)n1CC(=O)NC(C)c1ccncc1,test_scaffolds
OC(CN1CCOCC1)CN1CCN(c2ncccn2)CC1,test_scaffolds
CC(=O)N1CCC(Nc2cnn(-c3ccccc3)c(=O)c2Cl)CC1,test_scaffolds
COC(=O)c1ccc(CNC(=O)Cc2ccc(OC)c(F)c2)cc1,test_scaffolds
COc1ccc(C)cc1CCNC(=O)CC1OC(=O)c2ccccc21,test_scaffolds
O=C(NCCc1cccc(F)c1)c1ccccc1-n1cnnn1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccc(C#N)cc1Cl,test_scaffolds
O=C(Cc1noc2ccccc12)NC(c1ccccc1)c1ccccn1,test_scaffolds
CN(C)C(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2,test_scaffolds
Cc1ccc(SCCNC(=O)CSc2nnc(N)n2C)cc1,test_scaffolds
CN(Cc1ccc2c(c1)OCO2)C(=O)CN1CCCC1=O,test_scaffolds
COc1ccccc1CCNC(=O)CSc1nnc(N)n1C,test_scaffolds
CCCc1nc(CSc2ccccn2)cs1,test_scaffolds
N#CCCN(Cc1ccco1)C(=O)CN1CCc2ccccc2C1,test_scaffolds
CCOc1ccc(-c2noc(CN3CC(C)OC(C)C3)n2)cc1,test_scaffolds
CCOc1ccc(-c2noc(CN3CCOCC3)n2)cc1,test_scaffolds
CCOc1ccc(-c2noc(CN(C)Cc3ccco3)n2)cc1,test_scaffolds
CC1CN(CC(=O)NCCc2nc3ccccc3s2)CC(C)O1,test_scaffolds
C=CCNC(=O)C(Cc1ccccc1)n1cnnn1,test_scaffolds
CCCNC(=O)C(Cc1ccccc1)n1cnnn1,test_scaffolds
Cc1cnc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cn1,test_scaffolds
Cn1ccc(NC(=O)c2cccnc2SC(F)F)n1,test_scaffolds
CC(=O)N1CCC(NC(=O)CCc2nc(-c3ccsc3)no2)CC1,test_scaffolds
CCN1CC(CN(C)C(=O)Cn2ccccc2=O)Oc2ccccc21,test_scaffolds
O=C(NCCc1ccco1)c1occc1-c1ccccc1,test_scaffolds
CN(CCOc1ccc(F)cc1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
O=C(NC1CC1)C1CCCN1C(=O)C1CCCCC1,test_scaffolds
N#Cc1c(F)cccc1NCC(=O)NCc1ccco1,test_scaffolds
Cc1nc(-c2ccc(CNC(=O)C(C)NC(N)=O)cc2)cs1,test_scaffolds
CCCN(Cc1ccccc1)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
CCCC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1,test_scaffolds
CC1CN(CC(=O)Nc2c(C#N)oc3ccccc23)CC(C)O1,test_scaffolds
COC(=O)CNC(=O)c1cc2ccccc2n1Cc1ccccc1F,test_scaffolds
N#CCc1cccc(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)c1cc(C(C)C)[nH]n1)CC2,test_scaffolds
O=C(CCn1ncc(=O)c2ccccc21)Nc1nccs1,test_scaffolds
Cn1ccc(NC(=O)CCn2ncc(=O)c3ccccc32)n1,test_scaffolds
CC(=O)N1CCC(NC(=O)c2cncn2-c2ccc(F)cc2)CC1,test_scaffolds
COC(=O)CC(NC(=O)C1CC1C)c1ccccc1,test_scaffolds
Cc1cnc(C(=O)NCCCOc2ccccc2F)cn1,test_scaffolds
Cc1cccc(CN2CCN(CC(=O)NCCC#N)CC2)c1,test_scaffolds
CCOc1cc2c(cc1CNC(=O)Cn1nc(C)cc1C)OC(C)C2,test_scaffolds
CCc1nnsc1C(=O)N(C)Cc1ccc(C2CC2C)o1,test_scaffolds
CCN(C(=O)COc1cc(OC)ccc1C(N)=O)C1=CCCC1,test_scaffolds
CCOc1ccc(C2CCCN2C(=O)Nc2cccnc2)cc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)NCc2ccccn2)c(OC)c1,test_scaffolds
CCOc1cc2c(cc1CNC(=O)NCc1ccccn1)OC(C)C2,test_scaffolds
O=C(NCc1ccc2c(c1)OCCO2)NCc1ccccn1,test_scaffolds
CC(NC(=O)NCc1ccccn1)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1cc(NC(=O)NCC(c2cccs2)N2CCOCC2)no1,test_scaffolds
COc1ccccc1NC(=O)COc1c(C)n(CCO)ccc1=O,test_scaffolds
COc1ccc(OC)c(C2CCCN2C(=O)NCc2ccccn2)c1,test_scaffolds
Cc1nc(C)c(CCC(=O)N2c3ccccc3CC2C)c(=O)[nH]1,test_scaffolds
COCCNC(=O)c1ccccc1SCc1ccco1,test_scaffolds
COc1cccc(NC(=O)COc2c(C)n(CCO)ccc2=O)c1,test_scaffolds
CN(CCOc1ccccc1)C(=O)Cn1ncc(=O)c2ccccc21,test_scaffolds
CN(C(=O)CCc1nc2ccccc2c(=O)[nH]1)C1CCCC1,test_scaffolds
CN(CC(=O)N(C)C1CCCC1)C1=NS(=O)(=O)c2ccccc21,test_scaffolds
Cn1ccnc1C(NC(=O)CC1C=CCC1)c1ccccc1F,test_scaffolds
Cc1cc(CN2CCN(C(=O)Cn3nc(C)cc3C)CC2)on1,test_scaffolds
CC(=O)N1CCCN(C(=O)c2nc(C)n(-c3ccc(F)cc3)n2)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
O=C(Cn1cccn1)NCCc1ccc2c(c1)OCCO2,test_scaffolds
CC(=O)c1cccc(NC(=O)COc2c(C)n(C)ccc2=O)c1,test_scaffolds
Cc1c(OCC(=O)Nc2ccccc2)c(=O)ccn1CCO,test_scaffolds
COc1cccc(NC(=O)COc2c(C)n(C)ccc2=O)c1,test_scaffolds
CN(Cc1ccc2c(c1)OCCO2)C(=O)NCCCN1CCCC1=O,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)N2CCc3ccccc3C2)cc1,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)NCC1CCCO1)CC2,test_scaffolds
CN(Cc1ccc2c(c1)OCO2)C(=O)NCC1CCCO1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3[nH]c(C)nc3c2)cc1OC,test_scaffolds
CCc1nc2sc(C(N)=O)c(N)c2c(C(F)(F)F)c1C,test_scaffolds
CNC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1,test_scaffolds
O=C(c1cccc(OCc2cn3ccccc3n2)c1)N1CCOCC1,test_scaffolds
COc1cc(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)ccc1C,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)N(C)Cc1ccccc1F,test_scaffolds
COCCN(Cc1cccs1)C(=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
CC(C)C(=O)N1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
COc1ccc(C(=O)NCC(c2cccs2)N2CCOCC2)cn1,test_scaffolds
O=C(CCc1nc2ccccc2[nH]1)Nc1nnc(-c2ccco2)s1,test_scaffolds
CC(=O)N1CCCN(C(=O)CCn2c(C)csc2=O)CC1,test_scaffolds
CS(=O)(=O)c1ccc(NCc2ccco2)c(S(C)(=O)=O)c1,test_scaffolds
CC=Cc1ccc(OCC(=O)N2CCC(C(=O)NC)CC2)c(OC)c1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)COc1cccc(C#N)c1,test_scaffolds
COC1CCN(C(=O)c2cncn2-c2ccccc2)CC1,test_scaffolds
COc1ccc(OCCN(C)c2ccc(C(N)=O)cn2)cc1,test_scaffolds
CN(CCOc1ccccc1F)c1ccc(C(N)=O)cn1,test_scaffolds
Cc1cnc(C(=O)OCc2cn3cccc(C)c3n2)cn1,test_scaffolds
Cc1cc(C(F)F)c2c(N)c(C(N)=O)sc2n1,test_scaffolds
O=C(c1c[nH]c2c(OC(F)(F)F)cccc2c1=O)N1CCOCC1,test_scaffolds
Cc1cc(NC(=O)c2sc(NC(C)C)c(C#N)c2N)no1,test_scaffolds
Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CC(C)OC(C)C1,test_scaffolds
CC1CN(C(=O)CN2CC(C)OC(C)C2)CCO1,test_scaffolds
CC(=O)c1ccc(C(=O)N2CCOC(C)C2)s1,test_scaffolds
Cc1noc(C)c1CSc1nc2ncccn2n1,test_scaffolds
Cn1ccc(NC(=O)Cn2nnn(-c3cccs3)c2=O)n1,test_scaffolds
Cc1ccc(C(=O)NCCCOCc2ccco2)c(C)c1,test_scaffolds
CN(Cc1nnc2n1CCCCC2)C(=O)C1CCCCC1,test_scaffolds
CC1CN(C(=O)CN2C(=O)C(C)Oc3ccccc32)CC(C)O1,test_scaffolds
CC(C)n1ncc2cc(C(=O)N(C)CCOc3ccccc3)cnc21,test_scaffolds
COc1ccc2nc(C(=O)N(C)Cc3cccs3)ccc2c1,test_scaffolds
Cc1ccccc1CN(C)C(=O)c1cnc2c(cnn2C(C)C)c1,test_scaffolds
COc1ccc2nc(C(=O)N(C)Cc3ccsc3)ccc2c1,test_scaffolds
Cc1c(OCC(=O)Nc2ccccc2)c(=O)ccn1C,test_scaffolds
Cn1c(NCCc2ccccc2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
N#Cc1ccc(Sc2nnc3ccccn23)nc1,test_scaffolds
O=C(NCc1ccc(F)cc1)C1CCN(C(=O)c2cccnc2)CC1,test_scaffolds
Cc1ccccc1CCNc1c(C#N)c(=O)n(C)c(=O)n1C,test_scaffolds
Cn1c(NCCc2cccc(F)c2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
COCc1nc2cc(NC(=O)Cc3ccc(OC)cc3)ccc2[nH]1,test_scaffolds
CSc1cccc(NC(=O)COc2c(C)n(C)ccc2=O)c1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC(C)c1cccs1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCc1ccc2c(c1)OCCO2,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC1CCOc2ccccc21,test_scaffolds
CCNc1sc(C(=O)Nc2cc(C)on2)c(N)c1C#N,test_scaffolds
O=c1cc(N2CCN(c3nccs3)CC2)nc2ccc(Cl)cn12,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1ccc(N2CCOCC2)nc1,test_scaffolds
Cc1cnc(NC(=O)c2csc(NC3CCCC3)n2)s1,test_scaffolds
COc1ccc(NC(=O)Cc2ccc3c(c2)OCCCO3)cn1,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3cnn(C)c3C)CC2)on1,test_scaffolds
O=C(c1ccoc1)N1CCN(CC(F)(F)F)CC1,test_scaffolds
CCCn1nc(C(=O)N2CCC(NS(C)(=O)=O)CC2)ccc1=O,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COCc1nc2cc(NC(=O)Cc3ccc(F)cc3)ccc2[nH]1,test_scaffolds
COc1ccc(CCC(=O)N2CCN(c3nccs3)CC2)cc1F,test_scaffolds
COc1cccc(CCC(=O)N2CCN(c3nccs3)CC2)c1,test_scaffolds
CC1CC1c1ccc(CCC(=O)N2CCN(c3nccs3)CC2)o1,test_scaffolds
COc1ccc(CN(C)C(=O)NCc2nc(C)cs2)cc1,test_scaffolds
O=S(=O)(NCc1nnc2n1CCC2)c1ccccc1Cl,test_scaffolds
CC(C)C(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
NC(=O)c1ccc(NC(=O)C2CC(O)=Nc3nc4ccccc4n32)cc1,test_scaffolds
Cn1ncc2c(=O)n(CCC(=O)N3CCCc4ccccc43)cnc21,test_scaffolds
CCC1CCCCN1C(=O)c1ccc(OCc2noc(C)n2)cc1,test_scaffolds
C=CCNC(=O)c1ccccc1OCc1noc(C)n1,test_scaffolds
CCCNC(=O)c1ccccc1OCc1noc(C)n1,test_scaffolds
Cc1nc(COc2ccc(C(=O)N3CCCC(C)C3)cc2)no1,test_scaffolds
Cc1nc(COc2ccc(C(=O)NCc3ccncc3)cc2)no1,test_scaffolds
CCCn1nnnc1CN1CCN(c2nccs2)CC1,test_scaffolds
O=C(CN1CCN(c2nccs2)CC1)NCC1CCCO1,test_scaffolds
CC(NC(=O)CCn1c(=O)n(C)c2ccccc21)c1ccncc1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NCc1nc(C)cs1,test_scaffolds
Cc1csc(CNC(=O)CN2C(=O)CCOc3ccccc32)n1,test_scaffolds
O=C(c1ccc(O)c(Cl)c1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
O=C(c1ccccc1O)N1CCN(Cc2cccnc2)CC1,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1,test_scaffolds
CN(C)c1cccc(C(=O)N2CCN(Cc3cccnc3)CC2)c1,test_scaffolds
Cc1n[nH]c(SCc2nc3ccccc3nc2C)n1,test_scaffolds
Cn1c(=O)n(CCC(=O)NCc2ccncc2)c2ccccc21,test_scaffolds
O=S(=O)(N1CCCCCC1)N1CCN(c2cnccn2)CC1,test_scaffolds
c1ccc2sc(NCc3nnc4n3CCC4)nc2c1,test_scaffolds
Cc1csc(CNC(=O)c2ccc(OCC(F)(F)F)nc2)n1,test_scaffolds
Cc1csc(CNC(=O)NCc2ccco2)n1,test_scaffolds
Cc1nc(CN2CCN(C(=O)NCc3cccnc3)CC2)cs1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)NCc1ccccn1,test_scaffolds
Cc1c(C#N)c(N)n(CCN2CCN(c3ncccn3)CC2)c1C,test_scaffolds
COc1ccc(CN(C)C(=O)NCc2nc(C)cs2)cc1F,test_scaffolds
COc1ccc(OC)c(C(C)NC(=O)NCc2nc(C)cs2)c1,test_scaffolds
O=C(NCc1nnc2n1CCC2)N1CCc2ccccc2C1,test_scaffolds
N#Cc1cccc(C(=O)NCCc2cnn(-c3ccccc3)c2)c1,test_scaffolds
Cn1ccc(NC(=O)CCn2c(=O)n(C)c3ccccc32)n1,test_scaffolds
COc1ccc(C2CCCN2C(=O)NCc2ccccn2)cc1OC,test_scaffolds
Cc1ccsc1CN(C)C(=O)CCc1c(C)[nH]c(=O)[nH]c1=O,test_scaffolds
O=C(Cc1cnn(-c2ccccc2)c1)NCc1ccco1,test_scaffolds
O=C(Cc1cnn(-c2ccccc2)c1)NCCc1cccs1,test_scaffolds
NS(=O)(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
Cc1cc(=O)n2nc(NC3CCCCC3)sc2n1,test_scaffolds
O=S(=O)(c1ccccc1OC(F)(F)F)N1CCCC1,test_scaffolds
CN(C)C(CNS(=O)(=O)N1CCCCCC1)c1cccs1,test_scaffolds
CNC(=O)C1CCN(S(=O)(=O)N2CC(C)OC(C)C2)CC1,test_scaffolds
CC1CN(S(=O)(=O)NCc2nccc3ccccc23)CC(C)O1,test_scaffolds
O=S(=O)(c1ccc2c(c1)CCO2)N1CCN(c2cnccn2)CC1,test_scaffolds
CCC(C)C(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CCNC(=O)CNC(=O)C1CC2CCCC(C1)C2=O,test_scaffolds
O=C(c1csc2c1CCCC2)N1CCN(c2cnccn2)CC1,test_scaffolds
CCC1CCCCN1S(=O)(=O)N1CCOCC1,test_scaffolds
COc1cccc(CN(C)S(=O)(=O)N2CCOCC2)c1,test_scaffolds
COCCN(Cc1ccccc1)S(=O)(=O)N1CCOCC1,test_scaffolds
CN(Cc1cccc(F)c1)S(=O)(=O)N1CCOCC1,test_scaffolds
O=S(=O)(N1CCOCC1)N1CCCC(C(F)(F)F)C1,test_scaffolds
CN(Cc1cccc(Cl)c1)S(=O)(=O)N1CCOCC1,test_scaffolds
CN(Cc1cccnc1)S(=O)(=O)N1CCOCC1,test_scaffolds
COc1ccc(C(C)NS(=O)(=O)N2CCOCC2)cc1F,test_scaffolds
O=S(=O)(N1CCOCC1)N1CCCC1c1nnc2ccccn12,test_scaffolds
CC(c1ccc(F)cc1)N(C)S(=O)(=O)N1CCOCC1,test_scaffolds
COc1ccc(C(NS(=O)(=O)N2CCOCC2)C2CC2)cc1,test_scaffolds
CC1CN(S(=O)(=O)N2CCOCC2)CCO1,test_scaffolds
O=S(=O)(NCc1nccc2ccccc12)N1CCOCC1,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)C1CC(=O)N(C3CC3)C1)CC2,test_scaffolds
CC(c1ccc(F)c(F)c1)N(C)S(=O)(=O)N1CCOCC1,test_scaffolds
Cc1oc(-c2ccccc2)nc1CC(=O)N(C)Cc1ccco1,test_scaffolds
Cc1noc(C)c1CCC(=O)N1CCN(c2cnccn2)CC1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1,test_scaffolds
O=C(CCc1cccnc1)Nc1cnc2ccccc2c1,test_scaffolds
Cn1ncc2c(=O)n(CC(=O)Nc3cnc4ccccc4c3)cnc21,test_scaffolds
C#Cc1cccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)c1,test_scaffolds
COC(=O)c1ccc2c(c1)CCN2C(=O)Cn1nnc2ccccc21,test_scaffolds
COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)C1CCC1,test_scaffolds
COC(=O)c1cccc2c1CCCN2C(=O)C1CC1,test_scaffolds
Cc1nc(-c2ccco2)nc2sc(C(=O)N3CCCC3)c(C)c12,test_scaffolds
Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)NCC3CCCO3)c12,test_scaffolds
Cc1csc(SCc2nnc(C(=O)Nc3ccccc3)s2)n1,test_scaffolds
O=C(CCc1cccnc1)N1CCN(c2cnccn2)CC1,test_scaffolds
Cc1nc(CCNC(=O)Cn2c(C)cc3ccccc32)cs1,test_scaffolds
Cc1noc(C)c1CCC(=O)N1CCCCCC1c1cccn1C,test_scaffolds
Cc1nc(COc2ccc(C(=O)N3CCCC(O)C3)cc2)no1,test_scaffolds
Cc1ccc(NC(=O)c2nnc(Cn3ccnc3)s2)cc1,test_scaffolds
Cc1nc(COc2ccc(C(=O)N3CCCCC3C)cc2)no1,test_scaffolds
O=C(c1cnc2ccccn2c1=O)N(Cc1ccccc1F)C1CC1,test_scaffolds
O=C(Cn1ccccc1=O)NCc1ccc(CN2CCOCC2)cc1,test_scaffolds
O=C(c1cnc2ccccn2c1=O)N(Cc1ccc(F)cc1)C1CC1,test_scaffolds
Cc1ccc(-c2noc(C(C)N3CCOC(C)C3)n2)cc1F,test_scaffolds
CCc1noc(Cn2cnc3sccc3c2=O)n1,test_scaffolds
CCc1noc(Cn2cnc3ccccc3c2=O)n1,test_scaffolds
CC(C)CNC(=O)C(C)N1CCN(S(=O)(=O)N2CCCC2)CC1,test_scaffolds
CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)C1CCCO1,test_scaffolds
COc1ccc(SCC(=O)NCCN2CCOCC2)cc1,test_scaffolds
COc1ccccc1CN(C)C(=O)Cc1ccc(C)cc1,test_scaffolds
Cc1cccc2c1ccn2CC(=O)N1CCNC(=O)C1,test_scaffolds
Cc1c(OCC(=O)Nc2cc(Cl)cc(Cl)c2)c(=O)ccn1C,test_scaffolds
CC(=O)c1sc2nc(C)cc(C(F)F)c2c1N,test_scaffolds
COC(=O)CNC(=O)c1ccc2c(ccn2Cc2ccccc2)c1,test_scaffolds
Cc1c(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)ccn1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)COc2c(C)n(C)ccc2=O)c1,test_scaffolds
Cc1c(OCC(=O)Nc2cc(F)c(F)c(F)c2)c(=O)ccn1C,test_scaffolds
CC(=O)Nc1ccc(NC(=O)COc2c(C)n(C)ccc2=O)cc1,test_scaffolds
Cc1c(OCC(=O)Nc2ccc(F)cc2)c(=O)ccn1CCO,test_scaffolds
Cc1c(OCC(=O)Nc2ccc(F)cc2)c(=O)ccn1C,test_scaffolds
COc1cc(F)ccc1-c1ccc(=O)n(CC(=O)N2CCCC2)n1,test_scaffolds
CSc1cccc(NC(=O)COc2c(C)n(CCO)ccc2=O)c1,test_scaffolds
Cc1c(OCC(=O)Nc2ccc(Cl)cc2)c(=O)ccn1C,test_scaffolds
COc1ccc(NC(=O)COc2c(C)n(C)ccc2=O)cc1,test_scaffolds
O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)NC1CCCCCC1,test_scaffolds
COc1ccc(NC(=O)COc2c(C)n(C)ccc2=O)cc1Cl,test_scaffolds
O=C1CN(C(=O)Cn2ccc3c(Br)cccc32)CCN1,test_scaffolds
Cc1nc(NC(=O)c2csc(NC3CCCC3)n2)sc1C,test_scaffolds
COCc1nc2cc(NC(=O)C3CCCCC3)ccc2[nH]1,test_scaffolds
O=C(COC1CCCCC1)N1CCN(c2ccccc2O)CC1,test_scaffolds
O=C(Nc1ccc(F)cc1F)C1CC(O)=Nc2nc3ccccc3n21,test_scaffolds
O=C(Cn1nc(-c2ccccc2F)ccc1=O)Nc1ccncc1,test_scaffolds
COc1cc(NC(=O)COc2c(C)n(C)ccc2=O)cc(OC)c1,test_scaffolds
Cc1nc2cc(NC(=O)Cc3ccc(F)cc3)ccc2[nH]1,test_scaffolds
O=C(Cn1nc(-c2ccccc2)ccc1=O)N=c1[nH]c2ccccc2[nH]1,test_scaffolds
Cc1c(OCC(=O)Nc2cccc(Cl)c2)c(=O)ccn1C,test_scaffolds
COCCN(C(C)=O)c1nc(C)c(C(=O)NC2CCCC2)s1,test_scaffolds
Cc1c(OCC(=O)Nc2ccc(Cl)cc2)c(=O)ccn1CCO,test_scaffolds
Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)N(C)C)C2)cc1,test_scaffolds
CCc1n[nH]c(Sc2ncnc3sccc23)n1,test_scaffolds
Cc1cc(CN2CCN(S(N)(=O)=O)CC2)on1,test_scaffolds
CCCCc1noc(COc2ccc(-c3nnco3)cc2)n1,test_scaffolds
O=C(NCc1ccc(O)cc1)C1CCN(C(=O)c2cccs2)CC1,test_scaffolds
O=S(=O)(N1CCCCC1)N(Cc1cccnc1)C1CC1,test_scaffolds
CC(=O)N1CCCN(S(=O)(=O)N2CCCCC2)CC1,test_scaffolds
COc1ccc(-c2csc(NC(=O)CC(F)(F)F)n2)c(OC)c1,test_scaffolds
N#Cc1ccnc(N2CCN(C(=O)C3COc4ccccc4C3)CC2)c1,test_scaffolds
O=C(Cc1noc2ccccc12)NC1CCN(C(=O)C2CC2)CC1,test_scaffolds
Cn1ccc(NC(=O)C2CCCCN2S(C)(=O)=O)n1,test_scaffolds
CC(Sc1nnnn1CC1CCCO1)c1nc(C(C)(C)C)no1,test_scaffolds
OC1CCCc2c(OCc3nnc(-c4ccco4)o3)cccc21,test_scaffolds
COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1OCC(N)=O,test_scaffolds
O=S(=O)(NCCc1cccnc1)N1CCCCC1,test_scaffolds
Cc1ccnc(NC(=O)COCc2ccccc2Cl)c1,test_scaffolds
Cc1nc2ccc(C(=O)N(C)Cc3ccc(C(N)=O)cc3)cc2nc1C,test_scaffolds
Cc1cccnc1NC(=O)COCc1ccccc1Cl,test_scaffolds
Cc1nc(COc2ccc(C(=O)N(C)C(C)CC(C)C)cc2)no1,test_scaffolds
N#Cc1ccnc(N2CCN(C(=O)NCCc3cccs3)CC2)c1,test_scaffolds
N#Cc1cccc(CNC(=O)CCN2C(=O)COc3ccccc32)c1,test_scaffolds
Cc1cccc(C(CC(=O)N2CCC3(CC2)OCCO3)NC(N)=O)c1,test_scaffolds
CC(C)Oc1ccc(C(C)NC(=O)Cn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
COc1ccc(C(C)NC(=O)Cn2ccc(=O)[nH]c2=O)c(OC)c1,test_scaffolds
CC1CN(C(=O)CN2C(=O)C(C)Oc3ccccc32)C(C)CO1,test_scaffolds
CC1CN(C(=O)CN2C(=O)COc3ccc(Cl)cc32)C(C)CO1,test_scaffolds
CC(NC(=O)N1CCN(c2nccs2)CC1)c1ccncc1,test_scaffolds
O=C(NCc1ccc2c(c1)OCCO2)NC1C(=O)Nc2ccccc21,test_scaffolds
COC(=O)c1nc(NC(=O)c2ccc(-c3nc(C)no3)cc2)n[nH]1,test_scaffolds
CCOc1ncccc1CNC(=O)NC1CCOc2ccccc21,test_scaffolds
CCN(Cc1ccc2c(c1)OCO2)C(=O)NC(C)C1CCCO1,test_scaffolds
CC1CN(C(=O)CN2CC(C)OCC2C)CCO1,test_scaffolds
CC(c1ccc(Cl)cc1)N(C)S(=O)(=O)N1CCOCC1,test_scaffolds
CC(C)OCc1ccccc1CNS(=O)(=O)N1CCOCC1,test_scaffolds
COCc1ccccc1CNS(=O)(=O)N1CCOCC1,test_scaffolds
CCOCc1ccccc1CNS(=O)(=O)N1CCOCC1,test_scaffolds
CN(Cc1cccc(C#N)c1)S(=O)(=O)N1CCOCC1,test_scaffolds
Cc1cc(NC(=O)NCCc2ccsc2)no1,test_scaffolds
CC(C)n1ncc2cc(NC(=O)C3CC(=O)N(CC4CC4)C3)cnc21,test_scaffolds
Cc1ccc(-c2nnc(CCC(=O)NC(C)C3CCCO3)o2)cc1,test_scaffolds
CC1COCCN1C(=O)CN1C(=O)COc2ccc(Cl)cc21,test_scaffolds
Cc1cccc(CNC(=O)c2ccc(Cn3ccnc3)cc2)c1,test_scaffolds
CC(=O)c1ccc(C(=O)N2CCOCC2C)s1,test_scaffolds
CC1COCCN1C(=O)COCc1nc2ccccc2s1,test_scaffolds
CC1COCCN1C(=O)Cc1nn(C)c(=O)c2ccccc12,test_scaffolds
Cc1nc2ncnn2c(C)c1CCC(=O)N1CCOCC1C,test_scaffolds
CC1COCCN1C(=O)Cc1n[nH]c(=O)c2ccccc12,test_scaffolds
CC(C(=O)NCc1cccnc1OCC(F)(F)F)n1cncn1,test_scaffolds
CC(Cc1ccco1)NC(=O)C1CC(=O)Nc2cc(F)ccc21,test_scaffolds
CC(Cc1ccco1)NC(=O)c1cccc(N2CCCS2(=O)=O)c1,test_scaffolds
CC(Cc1ccco1)NC(=O)c1ccc(N2CCNC2=O)cc1,test_scaffolds
CC(Cc1ccco1)NC(=O)CCN1C(=O)CSc2ccccc21,test_scaffolds
CC(Cc1ccco1)NC(=O)CN1C(=O)CSc2ccccc21,test_scaffolds
CCCn1nc(C(=O)NC(C)Cc2ccco2)ccc1=O,test_scaffolds
Cc1csc(CNC(=O)C2CC(=O)N(CC3CC3)C2)n1,test_scaffolds
CS(=O)(=O)c1cc(C(=O)NCCc2cccnc2)ccc1Cl,test_scaffolds
Cc1oc(C)c(C(=O)NC(C)c2ccc3c(c2)NC(=O)CO3)c1C,test_scaffolds
COCCn1nc(C(=O)NC(C)Cc2ccco2)ccc1=O,test_scaffolds
CCc1ccc(C(=O)N2CCC(NS(C)(=O)=O)CC2)o1,test_scaffolds
Cc1nnc(NCC(C)N2CC(C)OC(C)C2)c(C#N)c1C,test_scaffolds
Cc1nnc(NCC(C)N2CCOCC2)c(C#N)c1C,test_scaffolds
O=C(NCC(F)(F)F)C1CCCN1c1ncnc2sccc12,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(c3cnccn3)CC2)c1C,test_scaffolds
COCCN(Cc1ccco1)Cc1nc2ccccc2o1,test_scaffolds
CC1CCCN(S(=O)(=O)N2CCOCC2C)C1,test_scaffolds
CC1COCCN1S(=O)(=O)N1CCOCC1,test_scaffolds
CC(Cc1ccco1)NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
Cc1ccc(-c2noc(CN3CCOCC3C)n2)cc1F,test_scaffolds
O=C(NCCc1ccsc1)NCc1ccc2c(c1)OCO2,test_scaffolds
O=C(NCCc1ccsc1)NCc1nnc2n1CCCCC2,test_scaffolds
O=C(NCCCN1CCCC1=O)c1cn(-c2ccc(Cl)cc2)nn1,test_scaffolds
O=C(NCc1cccnc1)C1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
O=C(NCCNc1cnccn1)C12CC3CC(CC(Cl)(C3)C1)C2,test_scaffolds
O=C(NCCNc1cnccn1)C1COc2ccccc2C1,test_scaffolds
O=C(NCCNc1cnccn1)C1COc2ccc(Cl)cc2C1,test_scaffolds
Cn1ccc(C(=O)NCCNc2cnccn2)cc1=O,test_scaffolds
NC(=O)c1cc(N2CCCC(O)C2)nc2ccccc12,test_scaffolds
NC(=O)c1cc(NCCc2ccco2)nc2ccccc12,test_scaffolds
CCOc1ccc(C(C)NC(=O)Cn2ccc(=O)[nH]c2=O)cc1OC,test_scaffolds
CS(=O)(=O)NCCC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CN(Cc1ccncc1)C(=O)c1ccc2c(c1)OCC(=O)N2,test_scaffolds
Cc1cc(C(=O)NCC(C2CCOC2)N2CCOCC2)no1,test_scaffolds
CC1CN(C(C)CNC(=O)c2cc(-c3ccco3)on2)CC(C)O1,test_scaffolds
NC(=O)C1CCN(C(=O)c2csc(NCc3ccccc3)n2)CC1,test_scaffolds
Cc1cc(CN(C)C(=O)C2COc3ccc(Cl)cc3C2)no1,test_scaffolds
Cc1cc(CN(C)C(=O)C2CC(=O)N(C3CCCC3)C2)no1,test_scaffolds
CCc1sc(C(=O)N(C)Cc2cc(C)on2)cc1C,test_scaffolds
COc1ccc(-c2[nH]nc(C)c2CC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
O=C(CCn1cccn1)NCC(c1cccs1)N1CCOCC1,test_scaffolds
Cn1cnnc1C1CCCN(C(=O)CC2C=CCC2)C1,test_scaffolds
COc1ccc(NC(=O)c2sccc2-n2cnnn2)cn1,test_scaffolds
Cc1c(OCC(=O)Nc2ccc(F)c(Cl)c2)c(=O)ccn1C,test_scaffolds
CC(=O)NC(C(=O)N1CCN(Cc2c(C)noc2C)CC1)C(C)C,test_scaffolds
CC(NC(=O)NC(C)c1ccc(C#N)cc1)c1ccc(C#N)cc1,test_scaffolds
Cc1c(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c(=O)ccn1C,test_scaffolds
COc1ccc(-c2ccc(=O)n(CC(=O)N3CCCC3)n2)c(F)c1,test_scaffolds
Cn1cc(CC(C#N)C(=O)NCCc2ccccc2)c2ccccc21,test_scaffolds
Cn1c(=O)ccn(CC(=O)NCc2ccc(C(N)=O)cc2)c1=O,test_scaffolds
CN(Cc1ccco1)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N2CCCCC2C)o1,test_scaffolds
O=C(CCCC(=O)N1CCNC(=O)C1)N=c1[nH]c2ccccc2s1,test_scaffolds
Fc1ccc(-c2nn3c(-c4cccnc4)nnc3s2)c(F)c1F,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NC(C)c2cccnc2)o1,test_scaffolds
O=C(NCCc1ccccn1)c1csc(Cc2ccccc2)n1,test_scaffolds
CC(=O)N1CCC(NC(=O)CCc2nc(C(C)C)no2)CC1,test_scaffolds
CNC(=O)C1CCN(C(=O)c2ccn(-c3ccc(F)cc3)n2)CC1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N2CCOC(C)C2)o1,test_scaffolds
Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCOC(C)C1,test_scaffolds
Cn1ccc(C(=O)NCc2cccnc2-n2cccn2)cc1=O,test_scaffolds
COCc1nc2cc(NC(=O)Cc3ccccc3OC)ccc2[nH]1,test_scaffolds
O=C(c1c[nH]c2c(Cl)cccc2c1=O)N1CCOCC1,test_scaffolds
O=C(NCC1CCOC1)c1sccc1-n1cccc1,test_scaffolds
CS(=O)(=O)N1CCCc2cc(C(=O)NCC3CCOC3)ccc21,test_scaffolds
CN(CCCNC(=O)c1occc1-c1ccccc1)S(C)(=O)=O,test_scaffolds
Cc1ccc2nc(C)cc(C(=O)NCCCN(C)S(C)(=O)=O)c2c1,test_scaffolds
O=C(NCc1cccnc1OC1CCCC1)C1CCCO1,test_scaffolds
CC(Sc1nccn1C)c1nnnn1-c1ccccc1,test_scaffolds
Cc1noc(CCCC(=O)NC2CCN(S(C)(=O)=O)CC2)n1,test_scaffolds
O=C1CC(C(=O)N2CCOc3ccccc32)c2ccc(F)cc2N1,test_scaffolds
O=C(Cn1nc(-c2ccccc2)ccc1=O)Nc1ccncc1,test_scaffolds
O=C(Nc1ccccn1)c1csc(NC2CCCC2)n1,test_scaffolds
COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccncc3)n2)cc1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)OCCn1nc2ccccn2c1=O,test_scaffolds
NC(=O)c1nn(-c2ccc(Br)cc2)c2c1CCCC2,test_scaffolds
O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)Nc1ccncc1,test_scaffolds
NC(=O)c1nn(-c2cccc(Br)c2)c2c1CCCC2,test_scaffolds
COc1ccc(-c2[nH]nc(C)c2CC(=O)Nc2ccccc2)cc1,test_scaffolds
O=C(OCCn1nc2ccccn2c1=O)c1ccc2ccccc2n1,test_scaffolds
O=C(OCCn1c(=O)oc2ccccc21)c1ccc2ccccc2n1,test_scaffolds
NC(=O)c1cc2ccccc2n1Cc1ccccc1F,test_scaffolds
NC(=O)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
O=C(OCCn1c(=O)oc2ccccc21)c1cccs1,test_scaffolds
O=C(Cn1nc(-c2ccccc2F)ccc1=O)N1CCCC1,test_scaffolds
Cc1ccc(C(=O)OCCn2c(=O)oc3ccccc32)s1,test_scaffolds
O=C(Nc1ccc(C(F)(F)F)nc1)c1c[nH]c2ccccc12,test_scaffolds
O=C1CN(C(=O)Cn2nc(-c3ccc(F)cc3)ccc2=O)CCN1,test_scaffolds
Cc1c(OCC(=O)Nc2cccc(Cl)c2)c(=O)ccn1CCO,test_scaffolds
O=C(OCCn1nc2ccccn2c1=O)c1ccsc1,test_scaffolds
Cc1nc(C)c(C(=O)OCCn2nc3ccccn3c2=O)s1,test_scaffolds
COCc1nc2cc(NC(=O)Cc3ccc(Cl)cc3)ccc2[nH]1,test_scaffolds
O=C(CC1(Cn2cnnn2)CCCCC1)Nc1ccc2[nH]ccc2c1,test_scaffolds
CC(C(=O)NCCSc1ccc(Cl)cc1)n1ccnc1,test_scaffolds
COc1ccc(C(C)NC(=O)c2ccc(Cn3ccnc3)cc2)cc1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2ccc(Cn3ccnc3)cc2)cc1,test_scaffolds
Cc1nnnn1-c1cccc(NC(=O)C2CCCN(C(N)=O)C2)c1,test_scaffolds
Cn1c(NCC(O)c2ccc(F)cc2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
Cn1c(NCC(O)c2cccc(Cl)c2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
NC(=O)c1cccc(OCC(=O)N2CCc3sccc3C2)c1,test_scaffolds
CN(C)C(=O)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1,test_scaffolds
CC(c1nnc(-c2ccccc2)o1)N1CCN(C(=O)N(C)C)CC1,test_scaffolds
CCN(Cc1ccccc1Cl)S(=O)(=O)N1CCOCC1,test_scaffolds
CC(C)NC(=O)N1CCC(C(=O)N2CC(C)OC(C)C2)CC1,test_scaffolds
CC(=O)c1cccc(OCC(=O)NC(C)Cn2cccn2)c1,test_scaffolds
Cc1cc(CN(C)C(=O)CCOc2cccc3c2OC(C)(C)C3)no1,test_scaffolds
CC(NC(=O)c1ccc(Cn2ccnc2)cc1)c1ccc(F)cc1,test_scaffolds
CC(NC(=O)CCn1cccn1)c1nnc2n1CCC2,test_scaffolds
CC1CCC(C(C)C)C(OCC(=O)N(C)Cc2nnc3n2CCC3)C1,test_scaffolds
Cc1nc(COc2ccccc2C(=O)N(C)C)no1,test_scaffolds
CCC(C)(CNC(=O)c1cc(C2CC2)on1)N1CCOCC1,test_scaffolds
O=C(NCc1ccccn1)c1sccc1-n1cnnn1,test_scaffolds
O=C(c1sccc1-n1cnnn1)N1CCN(c2ncccn2)CC1,test_scaffolds
O=C(Nc1cccnc1)c1sccc1-n1cnnn1,test_scaffolds
O=S(=O)(NCCCn1ccnc1)c1cccc(Cl)c1F,test_scaffolds
Cc1ccc(F)cc1S(=O)(=O)NCCCn1ccnc1,test_scaffolds
Cc1ccc(F)c(S(=O)(=O)NCCCn2ccnc2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1F,test_scaffolds
CC(C)c1nc(CC(=O)N2CCN(c3cnccn3)CC2)cs1,test_scaffolds
CC(C)c1nc(CC(=O)N2CCN(C(=O)N(C)C)CC2)cs1,test_scaffolds
COc1ccc(C2CCCN2C(=O)Nc2nncs2)cc1,test_scaffolds
CCC(NC(=O)c1ccc(Cn2ccnc2)cc1)c1ccccc1,test_scaffolds
COc1ncccc1CNC(=O)Nc1nccs1,test_scaffolds
CNC(=O)Cc1ccccc1NC(=O)N(CCC(C)C)C1CC1,test_scaffolds
CC1CCCN(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)C1,test_scaffolds
COCC(C)NC(=O)c1cc(-c2cccnc2)on1,test_scaffolds
COc1ccc2c(=O)c(C(=O)N3CC(C)OC(C)C3)c[nH]c2c1,test_scaffolds
Cn1c(NCc2ccc(-n3cccn3)cc2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
Cc1cc(C(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)on1,test_scaffolds
O=C(OCCN1CCOC1=O)c1ccc(Cn2cccn2)cc1,test_scaffolds
CC(C)(CNC(=O)c1cc(-c2cccnc2)on1)N1CCOCC1,test_scaffolds
CC1CCCCC1OCCNC(=O)Nc1nncs1,test_scaffolds
CCc1ccc(CNC(=O)Nc2cc(C)on2)s1,test_scaffolds
Cc1nnc(NC(=O)NC(C)CN2CCOCC2)s1,test_scaffolds
CCn1cc(NC(=O)NCc2ccc(OCC3CCCO3)cc2)cn1,test_scaffolds
CN(Cc1cccnc1)S(=O)(=O)c1cnn(C)c1,test_scaffolds
CN(CCCNS(=O)(=O)c1cnn(C)c1)c1ccccc1,test_scaffolds
CC(NS(=O)(=O)c1cnn(C)c1)c1cccnc1,test_scaffolds
Cn1cc(S(=O)(=O)N(Cc2cccnc2)C2CC2)cn1,test_scaffolds
Cc1cc(CN2CCN(S(=O)(=O)N(C)C(C)C)CC2)on1,test_scaffolds
CC(CNS(=O)(=O)c1cnn(C)c1)N(C)c1ccccc1,test_scaffolds
Cc1ncsc1C(=O)NCc1cccnc1Oc1cccc(F)c1,test_scaffolds
CS(=O)(=O)c1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
CCc1ccc(CNC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)s1,test_scaffolds
CC(C)Oc1cccc(C(C)NC(=O)Cn2ccc(=O)[nH]c2=O)c1,test_scaffolds
CC(=O)N1CCN(C(=O)CCCc2nc(C)no2)CC1,test_scaffolds
Cc1noc(CCCC(=O)N2CCN(S(C)(=O)=O)CC2)n1,test_scaffolds
Cc1oc(-c2cccs2)nc1C(=O)N1CCOC(C)C1,test_scaffolds
Cc1noc(CCCC(=O)NCC(C)N2CC(C)OC(C)C2)n1,test_scaffolds
Cc1oc(-c2cccs2)nc1C(=O)N1CCOCC1C,test_scaffolds
CCC1CN(C(=O)CCCc2nc(C)no2)CCO1,test_scaffolds
Cc1noc(CCCC(=O)NCCN2CC(C)OC(C)C2)n1,test_scaffolds
CCCc1noc2nc(C3CC3)cc(C(=O)NCC3CCOC3)c12,test_scaffolds
COc1ccc2oc(C(=O)NC(C)CN3CCOCC3)c(C)c2c1,test_scaffolds
COCc1c(C(=O)NC(C)CN2CCOCC2)oc2ccccc12,test_scaffolds
CCOCc1c(C(=O)NC(C)CN2CCOCC2)oc2ccccc12,test_scaffolds
CC(CN1CCOCC1)NC(=O)c1cnc2ccccc2n1,test_scaffolds
COc1ccccc1CN(C)C(=O)c1ccc(Cn2ccnc2)cc1,test_scaffolds
O=C(c1cn2ccccc2n1)N(CC1CCOC1)C1CC1,test_scaffolds
O=C(CCc1cccs1)N(CC1CCOC1)C1CC1,test_scaffolds
O=C1CSc2ccccc2N1CC(=O)N(CC1CCOC1)C1CC1,test_scaffolds
O=C(c1cc(-c2ccco2)on1)N(CC1CCOC1)C1CC1,test_scaffolds
CC(C)c1noc(CCC(=O)N(CC2CCOC2)C2CC2)n1,test_scaffolds
CS(=O)(=O)N1CCC(C(=O)N(CC2CCOC2)C2CC2)CC1,test_scaffolds
CC(C)(C)c1noc(CCC(=O)N(CC2CCOC2)C2CC2)n1,test_scaffolds
O=C(CCC(=O)N1CCOCC1)NCc1ccc(-n2cncn2)nc1,test_scaffolds
CCn1cnnc1CNC(=O)CCC(=O)c1ccc2c(c1)OCCO2,test_scaffolds
CCn1cnnc1CNC(=O)c1cc2c(s1)CCC2,test_scaffolds
CCn1cnnc1CNC(=O)c1cnc2n(c1=O)CCS2,test_scaffolds
CCn1cnnc1CNC(=O)C1COc2ccccc2C1,test_scaffolds
CCn1cnnc1CNC(=O)c1cc(Br)c[nH]1,test_scaffolds
CC(C)N(CCCNC(=O)c1cccc2cccnc12)S(C)(=O)=O,test_scaffolds
CN(C)c1cc(C(=O)N(C)C2CCCCC2)ccn1,test_scaffolds
Cc1ccn2c(=O)c(C(=O)NCCCNS(C)(=O)=O)cnc2c1,test_scaffolds
O=C(Cc1ccc(-n2cccn2)cc1)NCCNc1cnccn1,test_scaffolds
O=C(NCc1ncc(-c2ccccc2)o1)C1CC(=O)N(C2CC2)C1,test_scaffolds
O=C(NCc1cccnc1-n1cncn1)c1cc(-c2ccco2)[nH]n1,test_scaffolds
Cc1nc(C)c(CC(=O)NCc2cccnc2-n2cncn2)c(=O)[nH]1,test_scaffolds
CC(CN1CCOCC1)NC(=O)c1cn(-c2ccc(Cl)cc2)nn1,test_scaffolds
Cc1ccc(-n2cc(C(=O)NC(C)CN3CCOCC3)nn2)cc1,test_scaffolds
Cc1cc(C)n2nc(C(=O)NC(C)CN3CCOCC3)nc2n1,test_scaffolds
COCCCCNC(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
CNC(=O)COc1ccc(-c2csc(C)n2)cc1F,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2cccc(S(C)(=O)=O)c2)c1C,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(-n2ccnc2C)nc1,test_scaffolds
CCc1nc(NC(=O)CCn2c(C)csc2=O)sc1C,test_scaffolds
O=C(NCc1csc2ccccc12)Nc1nncs1,test_scaffolds
O=C(OCCN1CCOC1=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
CN(CC1COc2ccccc2O1)c1cncc(-n2cccn2)n1,test_scaffolds
CCC(C)NC(=O)NCC(c1cccs1)N1CCOCC1,test_scaffolds
Cc1ccc(C(C)NC(=O)NCC2CCCO2)o1,test_scaffolds
O=C(NCc1ccnc(-n2cccn2)c1)NCC1CCCO1,test_scaffolds
O=C(NCCc1cnn(-c2ccccc2)c1)NCC1CCCO1,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)NCc2ccccn2)n1,test_scaffolds
O=C(NCCN1CCOCC1)NC1CCN(c2ncccn2)CC1,test_scaffolds
COc1cccc(S(=O)(=O)CC(=O)N2CCc3ccccc32)c1,test_scaffolds
O=S(=O)(Cc1cc(-c2cccs2)on1)c1ccccn1,test_scaffolds
Cc1cccc(OCCNC(=O)C(C)S(=O)(=O)c2ccccn2)c1,test_scaffolds
CC1CCCC(C)N1C(=O)CS(=O)(=O)c1nncn1C,test_scaffolds
O=C(CS(=O)(=O)c1cc(F)ccc1F)N1CCc2ccccc21,test_scaffolds
CCOc1ccc(S(=O)(=O)CC(=O)N2CCc3ccccc32)cc1,test_scaffolds
COc1cccc(S(=O)(=O)CC(=O)N2c3ccccc3CC2C)c1,test_scaffolds
COc1ccc(S(=O)(=O)CC(=O)N2CCc3ccccc32)cc1,test_scaffolds
COc1ccc(S(=O)(=O)CC(=O)N2c3ccccc3CC2C)cc1,test_scaffolds
O=C(Nc1ccc(-c2c[nH]cn2)cc1)c1cc[nH]n1,test_scaffolds
CC1CCCN(C(=O)CS(=O)(=O)c2nnc3ccccn23)C1,test_scaffolds
CC1CCCC(C)N1C(=O)CS(=O)(=O)c1nnc2ccccn12,test_scaffolds
O=C(CS(=O)(=O)c1ccc(F)c(F)c1)N1CCc2ccccc21,test_scaffolds
COc1cccc(CC(C(=O)NC(C)C)n2nnnc2C)c1,test_scaffolds
Cc1csc(=O)n1CCN(CC1CCCO1)CC1CCCO1,test_scaffolds
c1ccc(-n2nnnc2CN(CC2CCCO2)CC2CCCO2)cc1,test_scaffolds
COc1ccc(OC)c2c1CN(Cc1noc(C(C)(C)C)n1)CC2O,test_scaffolds
O=C(NCCOc1ccccc1)NC1CCN(c2ncccn2)CC1,test_scaffolds
N#Cc1ccnc(N2CCN(CC(O)COCC3CCCO3)CC2)c1,test_scaffolds
COc1ccc(S(=O)(=O)NC2CC2)cc1N1CCCC1=O,test_scaffolds
Cc1cc(CN(C)C(=O)c2sccc2Br)no1,test_scaffolds
CC(NC(=O)NCCCn1cccn1)c1ccccn1,test_scaffolds
CC(NC(=O)NC1CCN(c2ncccn2)CC1)c1cccs1,test_scaffolds
COc1ccc(NC(=O)N(C)Cc2ccsc2)cn1,test_scaffolds
COc1ccc(NC(=O)NC2CCCc3c2cnn3C)cn1,test_scaffolds
COc1ccc(NC(=O)NCc2nc(C)cs2)cn1,test_scaffolds
Cc1csc(CNC(=O)NC(C)c2ccc(C)o2)n1,test_scaffolds
Cc1cc(CN(C)C(=O)Nc2cnc3c(cnn3C(C)C)c2)no1,test_scaffolds
CC1CN(C(=O)Nc2cnc3c(cnn3C(C)C)c2)CC(C)O1,test_scaffolds
CCC1CCCN(C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)C1,test_scaffolds
CC(NC(=O)NC1CCSc2ccc(Cl)cc21)c1cccnc1,test_scaffolds
Cc1csc(CNC(=O)NCC2CN(CC(C)C)CCO2)n1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)NCCCOCc3ccco3)cc12,test_scaffolds
Cc1csc(CNC(=O)c2cc(C3CC3)nn2C(C)(C)C)n1,test_scaffolds
CC(Cn1cccn1)NC(=O)Nc1ccc(OCC(F)(F)F)nc1,test_scaffolds
CC(=O)N1CCN(C(=O)Nc2cccnc2Oc2ccccc2)CC1,test_scaffolds
CCN(CC(=O)NC)C(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
CC(NC(=O)c1ccc(SCc2cccnc2)cc1)C(=O)N(C)C,test_scaffolds
Cc1noc2ncc(C(=O)NCc3ccc(-n4cncn4)nc3)cc12,test_scaffolds
NC(=O)N1CCCC(C(=O)NCc2cc3ccccc3o2)C1,test_scaffolds
CN(Cc1ccsc1)C(=O)Nc1ccc(S(C)(=O)=O)nc1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)N2CCCC2c2ccccc2)cn1,test_scaffolds
CC(Cn1cccn1)NC(=O)NCc1ccccc1OC(F)(F)F,test_scaffolds
Cc1cc(C(=O)NCc2cccnc2OC(C)C)on1,test_scaffolds
CC(=O)N(CCCNC(=O)c1occc1-c1ccccc1)C(C)C,test_scaffolds
CC(=O)N(CCCNC(=O)c1csc(-c2ccco2)n1)C(C)C,test_scaffolds
Cc1csc(CNC(=O)NCC(C)N(C)c2ccccc2)n1,test_scaffolds
CCC(NC(=O)NCc1nc(C)cs1)c1ccccc1OC,test_scaffolds
CNC(=O)c1cccc(CNC(=O)NCc2nc(C)cs2)c1,test_scaffolds
CCOc1ccc(C(C)NC(=O)NCc2nc(C)cs2)cc1OC,test_scaffolds
CC(=O)NCC1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1,test_scaffolds
Cc1ccc(Oc2ccc(NC(=O)N3CCNC(=O)C3)cn2)cc1,test_scaffolds
CC(C(=O)N1CCC(CN2CCOCC2)CC1)n1cncn1,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)C1CCCN(C(N)=O)C1,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)CCNC(=O)C1CCCC1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)C(C)n2cncn2)cn1,test_scaffolds
COc1ccc(OC)c(CNC(=O)NC(C)Cn2cccn2)c1,test_scaffolds
O=C(NCCc1cccnc1)NC1CCN(c2ncccn2)CC1,test_scaffolds
CC(C)COC(C)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
CC(CNC(=O)NC1CCN(c2ncccn2)CC1)N1CCOCC1,test_scaffolds
CC(CN1CCOCC1)NC(=O)NC1CCN(c2ncccn2)CC1,test_scaffolds
O=C(NCCc1ccsc1)NC1CCN(c2ncccn2)CC1,test_scaffolds
CCc1ccc(CNC(=O)NC2CCN(c3ncccn3)CC2)s1,test_scaffolds
Cc1ccsc1CNC(=O)NC1CCN(c2ncccn2)CC1,test_scaffolds
COc1ccc(C(C)NC(=O)NC(C)Cn2cccn2)c(OC)c1,test_scaffolds
COc1ncccc1NC(=O)Cn1ccccc1=O,test_scaffolds
Cc1ccc(CNC(=O)c2cc(C3CC3)on2)s1,test_scaffolds
Cc1ccc(CNC(=O)C2CC(=O)Nc3ccccc32)s1,test_scaffolds
CCc1nnsc1C(=O)NCC1(c2ccc(F)cc2)CC1,test_scaffolds
COc1cc(C)c(C(C)NC(=O)NC(C)Cn2cccn2)cc1OC,test_scaffolds
Cc1nc(CCNC(=O)NCC(O)c2ccc(F)cc2F)cs1,test_scaffolds
Cc1nc(CCNC(=O)NCC(O)c2ccccc2F)cs1,test_scaffolds
COc1ccc(C2=CCN(C(=O)CCNC(=O)C3CC3C)CC2)cc1,test_scaffolds
COCCN(C(=O)CCc1ccsc1)C1CC1,test_scaffolds
O=C(NCCC(=O)N1CCCc2ccccc21)C1CC=CCC1,test_scaffolds
CCn1cnnc1CNC(=O)NCCOC1CCCCC1C,test_scaffolds
O=C(CCCn1cncn1)NCc1ccc(N2CCCC2=O)cc1,test_scaffolds
COc1ccc2oc(C)c(C(=O)Nc3cccc4cn[nH]c34)c2c1,test_scaffolds
O=C1CN(C(=O)C2CCN(c3ncccn3)CC2)CCN1,test_scaffolds
N#Cc1ncn(Cc2ccc(S(=O)(=O)N3CCCC3)o2)n1,test_scaffolds
COC(=O)c1cnc(NC(=O)Cc2ccc(-n3cccn3)cc2)s1,test_scaffolds
CC(C)c1nc(CC(=O)Nc2cccc(-n3cccn3)c2)cs1,test_scaffolds
O=C(NCc1ccc(F)c(Cn2ccnc2)c1)NCC1CCCO1,test_scaffolds
Cn1cnnc1C1CCCN(C(=O)NCCc2ccc(F)cc2)C1,test_scaffolds
O=C(NCc1cc[nH]n1)NCC1(N2CCOCC2)CCCCC1,test_scaffolds
Cc1ccccc1CCNC(=O)N1CCCC(c2nncn2C)C1,test_scaffolds
CN(Cc1nnc2n1CCC2)C(=O)NCCc1ccccc1F,test_scaffolds
O=C(NCc1nnc2n1CCCCC2)N(Cc1ccco1)C1CC1,test_scaffolds
CC(NC(=O)NCc1ccc(-c2ccn[nH]2)cc1)c1ccco1,test_scaffolds
Cc1ccc(OCCNC(=O)NCc2cc[nH]n2)c(C)c1,test_scaffolds
CC(=O)N1CCC(NC(=O)Nc2ccc(-n3ccnc3)nc2)CC1,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)Nc1cccc(N2CCNC2=O)c1,test_scaffolds
O=C(NCCCN1CCCC1=O)c1sccc1-n1cnnn1,test_scaffolds
CC(C)CNC(=O)c1ccc(COc2ccc3c(c2)CCC(=O)N3)o1,test_scaffolds
Cc1ccc(C(=O)NCCCN2CCOCC2)cc1S(C)(=O)=O,test_scaffolds
CNS(=O)(=O)c1ccc(-c2cccs2)c(C(N)=O)c1,test_scaffolds
Cc1nn(C(C)(C)C)c(C)c1C(=O)NCCCOc1ccccc1F,test_scaffolds
CCC(=O)N1CCc2cc(C(=O)N(Cc3ccco3)C3CC3)ccc21,test_scaffolds
CCOc1ccc(C(=O)NCc2nc(C)cs2)cn1,test_scaffolds
O=C1NCCN1c1cccc(C(=O)N2CCCC2c2ccncc2)c1,test_scaffolds
COc1ccc(C(C)NC(=O)NC2CCCCNC2=O)cc1F,test_scaffolds
COCCn1cc(NC(=O)NC(c2cccs2)C(C)C)cn1,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)NCCCOC2CCCCC2)CC1,test_scaffolds
Cc1ccc(C(CNC(=O)N(CCO)C2CC2)N2CCOCC2)o1,test_scaffolds
COc1ccc(NC(=O)NCc2csc(C)n2)cn1,test_scaffolds
Cc1cc(C2CCCN2C(=O)NCc2ccc(F)c(C)c2)on1,test_scaffolds
Cc1csc(CNC(=O)N2CCOC(C)C2)n1,test_scaffolds
COc1ccc(C(C)NC(=O)NCc2nc(C)cs2)cc1OC,test_scaffolds
COc1ccc(F)cc1C(C)NC(=O)NCc1nc(C)cs1,test_scaffolds
Cc1csc(CNC(=O)N2CCOCC2C)n1,test_scaffolds
COc1ccccc1C(C)N(C)C(=O)NCc1nc(C)cs1,test_scaffolds
Cc1csc(CNC(=O)N(C)Cc2ccco2)n1,test_scaffolds
COc1ccc(CNC(=O)N(Cc2ccco2)C2CC2)cn1,test_scaffolds
CCn1cnnc1CNC(=O)NC(C)CCc1ccc(O)cc1,test_scaffolds
Cc1nc(CCNC(=O)N2CCN(c3cnccn3)CC2)cs1,test_scaffolds
Cc1nc(CCNC(=O)NC2CCCN(c3ncccn3)C2)cs1,test_scaffolds
Cc1nc(CCNC(=O)N(C)Cc2ccc3c(c2)OCO3)cs1,test_scaffolds
COc1ccc(C(N)=O)cc1NC(=O)NCCC1CCCO1,test_scaffolds
COc1ccc(OC)c(CNC(=O)N2CCCC2c2cc(C)no2)c1,test_scaffolds
CC(NC(=O)NCCc1cccnc1)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
N#Cc1ccccc1N1CCCN(C(=O)NCCc2cccnc2)CC1,test_scaffolds
O=C(NCc1cc[nH]n1)NCc1ccc(-c2ccc(F)cc2)o1,test_scaffolds
O=C(NCc1cccc(F)c1)NC1CCCN(c2ncccn2)C1,test_scaffolds
COc1cccc(C2CCCN2C(=O)NC2CCCCNC2=O)c1,test_scaffolds
COc1cccc(CN(C)C(=O)NC2CCCCNC2=O)c1OC,test_scaffolds
O=C1NCCCCC1NC(=O)N(Cc1ccco1)C1CC1,test_scaffolds
COc1ccc(F)cc1C(C)NC(=O)NC1CCCCNC1=O,test_scaffolds
Cc1ccc(CN(C(=O)NC2CCCCNC2=O)C2CC2)o1,test_scaffolds
COc1ccc(C(C)NC(=O)NC2CCCCNC2=O)c(OC)c1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)NC1CCCCNC1=O,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)NC1CCCCNC1=O,test_scaffolds
Cc1ccc(CNC(=O)NC2CCN(c3ncccn3)CC2)s1,test_scaffolds
Cc1cc(NC(=O)NCc2ccc(C)s2)no1,test_scaffolds
CC(c1cccs1)N(C)C(=O)NC1CCN(c2ncccn2)CC1,test_scaffolds
CC(=O)N1CCCN(C(=O)NC2CCN(c3ncccn3)CC2)CC1,test_scaffolds
N#Cc1ccnc(N2CCN(C(=O)NCCCn3cccn3)CC2)c1,test_scaffolds
COc1cccc(CCNC(=O)N2CCN(c3cnccn3)CC2)c1,test_scaffolds
COc1cc(CNC(=O)Nc2cn[nH]c2)ccc1OCC1CCCO1,test_scaffolds
O=C(NCc1ccc(OC2CCCC2)nc1)N1CCC(O)CC1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)NCc1ccc(OC2CCCC2)nc1,test_scaffolds
COc1ncccc1CNC(=O)N1CCC(COC2CCCC2)CC1,test_scaffolds
N#Cc1ccc(CNC(=O)NC2CCCN(c3ncccn3)C2)cc1,test_scaffolds
Cc1cc(C2CCCN2C(=O)NCc2ccc(C#N)cc2)on1,test_scaffolds
Cc1cc(C)n(-c2ccc(CNC(=O)N3CCC3)cn2)n1,test_scaffolds
CCOCc1ccc(CNC(=O)N2CCCC2c2cc(C)no2)cc1,test_scaffolds
COc1ccc(F)cc1C(C)NC(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
CC(=O)NC(C(=O)NC1CCCN(c2ncccn2)C1)C1CCCC1,test_scaffolds
CC(Cn1cccn1)NC(=O)NC(C)c1ccc2c(c1)CC(=O)N2,test_scaffolds
COc1cccc(C2CCCN2C(=O)NC(C)Cn2cccn2)c1,test_scaffolds
COc1ccc(CN(C)C(=O)NC(C)Cn2cccn2)cc1F,test_scaffolds
COc1ccc(F)cc1C(C)NC(=O)NC(C)Cn1cccn1,test_scaffolds
O=C(NCC(O)COc1cccc(F)c1)Nc1nccs1,test_scaffolds
COCC(C)N(C)C(=O)c1sc2nc(C)cc(C)c2c1C,test_scaffolds
CC(NC(=O)NCc1ccc(F)c(Cn2ccnc2)c1)C1CCCO1,test_scaffolds
CC1CN(C(=O)NCc2ccc(F)c(Cn3ccnc3)c2)CCO1,test_scaffolds
O=C(NCc1ccc(F)c(Cn2ccnc2)c1)N1CCOCC1,test_scaffolds
CN(Cc1ccc2c(c1)OCO2)C(=O)NCCc1ccsc1,test_scaffolds
Cc1cc(CN(C)C(=O)NCCOC2CCCCC2C)no1,test_scaffolds
O=C(NCCN1CCN(c2ccc(F)cc2)CC1)NCc1cc[nH]n1,test_scaffolds
CCc1ccc(CNC(=O)Nc2cn[nH]c2)s1,test_scaffolds
CC(=O)N1CCCN(C(=O)NC2CC(C)(C)Cc3oc(C)cc32)CC1,test_scaffolds
CC(NC(=O)N1CCCC1c1cccs1)C1CCCO1,test_scaffolds
CC(NC(=O)N(C)Cc1ccc2c(c1)OCO2)C1CCCO1,test_scaffolds
CC(C#N)CN(C)C(=O)NCc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CCN(CCO)C(=O)NCc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CC(NC(=O)Nc1nccs1)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
CC(=O)N1CCN(C(=O)NCc2cc(Br)cs2)CC1,test_scaffolds
Cc1cc(NC(=O)NCc2cc(Br)cs2)no1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)n1)C(=O)NCC1CCOC1,test_scaffolds
O=C(NCc1cc[nH]n1)N1CCC(COC2CCCC2)CC1,test_scaffolds
CC(=O)NC1CCCN(C(=O)NCC(C)Cn2nc(C)cc2C)C1,test_scaffolds
O=C(NC1CCCN(c2ncccn2)C1)N1CCc2sccc2C1,test_scaffolds
CCn1cc(NC(=O)NC2CCCN(c3ncccn3)C2)cn1,test_scaffolds
COCCn1cc(NC(=O)NC2CCCN(c3ncccn3)C2)cn1,test_scaffolds
CN(Cc1ccco1)C(=O)NC1CCCN(c2ncccn2)C1,test_scaffolds
O=C(NCCOc1ccc2c(c1)OCO2)Nc1ccncc1,test_scaffolds
CC(=O)N1CCCN(C(=O)NCCOc2ccc3c(c2)OCO3)CC1,test_scaffolds
CN(C(=O)NCc1nnc2n1CCCC2)C1CCCc2ccccc21,test_scaffolds
N#Cc1ccc(NCc2cccc(N3CCOC3=O)c2)nc1,test_scaffolds
CC(NC(=O)NCc1ccccc1F)c1ccc(NC(N)=O)cc1,test_scaffolds
Cc1cccc(C)c1OC1CCN(C(=O)Nc2nncs2)CC1,test_scaffolds
COc1ccccc1CN(C(=O)Nc1nnc(C2CC2)s1)C1CC1,test_scaffolds
O=C(CCNc1ncccn1)N1CCN(Cc2ccccn2)CC1,test_scaffolds
CCN(C(=O)Cn1ccc(=O)[nH]c1=O)C(C)c1ccc(F)cc1,test_scaffolds
COc1ccc(NC(=O)N(C)Cc2cnc(C)s2)cn1,test_scaffolds
CCOc1ncccc1NC(=O)N(C)Cc1cnc(C)s1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)NCc2nccs2)cn1,test_scaffolds
Cc1ccc(Oc2ccc(NC(=O)NC3CCOCC3)cn2)cc1,test_scaffolds
Cc1cc(C)n(CC(C)NC(=O)Nc2cccnc2)n1,test_scaffolds
O=C(NCCNc1ncnc2sccc12)Nc1cccnc1,test_scaffolds
NC(=O)c1ccc(F)c(NC(=O)NCCC2CCCO2)c1,test_scaffolds
COCCn1cc(NC(=O)N2CCCCCC2)cn1,test_scaffolds
COCCn1cc(NC(=O)N2CCN(c3ccccc3)CC2)cn1,test_scaffolds
COCCn1cc(NC(=O)N2CCN(c3ccccc3O)CC2)cn1,test_scaffolds
COCCn1cc(NC(=O)N2CCN(c3cccc(C)c3)CC2)cn1,test_scaffolds
COCCn1cc(NC(=O)N(C)C(C)c2ccc(C)s2)cn1,test_scaffolds
Cc1nc(C)c2c(C)c(C(=O)N(C)CC3CC3)sc2n1,test_scaffolds
O=C(Nc1nncs1)N1CCCC1c1ccccc1Cl,test_scaffolds
COC(=O)c1cc(CN(C)C(=O)C(C)NC(=O)c2ccoc2)oc1C,test_scaffolds
CCN(C(C)=O)c1nc(-c2nc3ccccc3n2CC)cs1,test_scaffolds
CCN(C(C)=O)c1nc(-c2nc3ccccc3n2CCOC)cs1,test_scaffolds
O=C(NCCc1cccnc1)c1nc(N2CCCCC2)ncc1Cl,test_scaffolds
O=C(c1cnccn1)c1c(-c2ccccc2)[nH]n(-c2ccccc2)c1=O,test_scaffolds
CC(NC(=O)c1ccoc1)C(=O)Nc1ccc(N2CCOCC2)cn1,test_scaffolds
CC(NC(=O)c1ccoc1)C(=O)Nc1cccc2c1CCCC2,test_scaffolds
COc1cc(C=C(C)c2n[nH]c(-c3ccccc3O)n2)ccc1O,test_scaffolds
CC(NC(=O)c1ccoc1)C(=O)NCc1ccc(-n2cccn2)nc1,test_scaffolds
CNS(=O)(=O)c1ccc(-c2nc(-c3ccc(OC)cc3)no2)o1,test_scaffolds
COc1ccc2nc(N3CCCC(C(N)=O)C3)ccc2c1,test_scaffolds
CNC(=O)CN(C)c1c(C#N)cnc2c(F)ccc(Cl)c12,test_scaffolds
Cc1cc(CN2CCN(C(=O)C(C)n3ccnc3)CC2)on1,test_scaffolds
N#Cc1ccc(N2CCN(c3nc4ccccc4s3)CC2)nc1,test_scaffolds
Fc1ccc(OCc2noc(CN3CCOC4CCCCC43)n2)cc1,test_scaffolds
CCN(C(C)=O)c1nc(CN2CCOC3CCCCC32)cs1,test_scaffolds
Cc1cc(C2CCCN2Cc2noc(C(C)(C)C)n2)on1,test_scaffolds
CS(=O)(=O)c1ccc(CNc2nccc(C(F)(F)F)n2)cc1,test_scaffolds
COc1ccc2nc(NCc3ccc(S(C)(=O)=O)cc3)ccc2c1,test_scaffolds
Cn1ccnc1C(O)(CCNc1nc2ccccc2o1)C(F)(F)F,test_scaffolds
c1cnc(N2CCC(Nc3nc4ccccc4o3)CC2)nc1,test_scaffolds
CN(Cc1nnc2n1CCCCC2)c1nc2ccccc2o1,test_scaffolds
O=C(c1ccsc1)N1CCN(Cc2nnnn2C2CC2)CC1,test_scaffolds
CC1CCCCC1OCCNc1ncnc2c1cnn2C,test_scaffolds
CCN(CC)c1ccc(Nc2ccc3nnnn3n2)cn1,test_scaffolds
Cn1ncc2c(NCCOc3ccc4c(c3)OCO4)ncnc21,test_scaffolds
CC(Nc1ncnc2[nH]cnc12)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
FC(F)(F)c1ccnc(NCc2cccc(Cn3cncn3)c2)n1,test_scaffolds
N#Cc1c(F)cccc1NC1CCCN(c2ncccn2)C1,test_scaffolds
CN(C)C(=O)COc1cccc(CNc2ncccn2)c1,test_scaffolds
COc1cc(OC)c(CNc2nccc(C(F)(F)F)n2)c(OC)c1,test_scaffolds
O=c1ncccn1Cc1cccc(Nc2nc3ccccc3o2)c1,test_scaffolds
N#Cc1cccnc1N1CCC(C(=O)Nc2nncs2)CC1,test_scaffolds
COc1cc(C(C)Nc2ncccn2)ccc1OCCO,test_scaffolds
CC(Nc1ncccn1)c1ccc(S(=O)(=O)N(C)C)cc1,test_scaffolds
Clc1ccc(C2CN(c3ncnc4[nH]ncc34)CCO2)cc1,test_scaffolds
CNC(=O)COc1ccc(CNc2nccc(C(F)(F)F)n2)cc1,test_scaffolds
O=C(Nc1nc[nH]n1)c1nc(N2CCCCC2)ncc1Cl,test_scaffolds
Cc1csc(N2CCN(Cc3nc(C)c4ccccc4n3)CC2)n1,test_scaffolds
O=C(NCC1CCN(c2ccccc2)C1)c1cc(-c2cccnc2)on1,test_scaffolds
CN(C)C(=O)c1nn(-c2ccc(Br)cc2)c2c1CCCC2,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2ccc(-n3cccn3)cc2)c1,test_scaffolds
CC(C)Sc1ncccc1C(=O)NCc1ccoc1,test_scaffolds
O=C(NCc1cc[nH]n1)c1ccc(S(=O)(=O)N2CCOCC2)o1,test_scaffolds
O=C(Cc1csc(Cc2ccccc2)n1)NCc1cc[nH]n1,test_scaffolds
O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)CC2CCCO2)CC1,test_scaffolds
Cc1cccc(C(=O)Nc2n[nH]c(-c3ccccn3)n2)n1,test_scaffolds
Cc1nccn1-c1ccc(NC(=O)c2cc(-c3ccco3)[nH]n2)cn1,test_scaffolds
Cc1nccn1-c1ccc(NC(=O)c2cccc3cccnc23)cn1,test_scaffolds
CC(C)Cn1nccc1NC(=O)Cn1cnc(C#N)n1,test_scaffolds
Cn1ncc2c(=O)n(CC(=O)Cc3c(F)cccc3Cl)cnc21,test_scaffolds
Cn1c(Cn2cnc(C#N)n2)nc2cc(Cl)ccc21,test_scaffolds
NS(=O)(=O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
Cc1ccc(OCC(=O)c2ccc[nH]2)c(S(=O)(=O)N(C)C)c1,test_scaffolds
Cc1cc(=O)c2c(C)nn(-c3ccc(C(F)(F)F)cn3)c2[nH]1,test_scaffolds
N#Cc1cnn2c(C(F)(F)F)cc(-c3ccccn3)nc12,test_scaffolds
Cc1cc(NCC(C)(C)N2CCOCC2)nc(-c2cccnc2)n1,test_scaffolds
Cc1nc(NCCNc2cnccn2)c2cnn(C)c2n1,test_scaffolds
CC(Nc1ncnc2ccc(F)cc12)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
Cc1noc(C)c1CN(C)c1ncc(C(N)=O)cc1Cl,test_scaffolds
NC(=O)c1cnc(NCC(O)COc2ccccc2)c(Cl)c1,test_scaffolds
Cc1ccc(C(O)CNc2ccc3nnc(C)n3n2)cc1,test_scaffolds
CCOc1cc(CNc2ncc(C(N)=O)cc2Cl)ccn1,test_scaffolds
Cc1cc(NC2CCCN(c3ncccn3)C2)nc(-c2cccnc2)n1,test_scaffolds
Cc1cc(C)nc(-n2nc(C)c3cc(CCCO)cnc32)n1,test_scaffolds
c1cc(-n2cnnn2)ccc1-c1nnc(NCC2CCCO2)s1,test_scaffolds
CN(CC(=O)Nc1nccs1)C(=O)c1cc(-c2ccccc2)on1,test_scaffolds
Cc1cc(C(=O)c2c(-c3ccncc3)[nH]n(C)c2=O)c(C)o1,test_scaffolds
CNC(=O)C(C)NC(=O)c1ccccc1SCC1CCCO1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1noc2c1CCCC2,test_scaffolds
CCCC(=O)N1CCCC1C(=O)NC1CCN(C(=O)C2CC2)CC1,test_scaffolds
CC(C)(C)c1nc(CN2Cc3ccccc3CC2C(N)=O)no1,test_scaffolds
CC(C)OC(=O)C1CC(O)CN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
NS(=O)(=O)CCCNC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CNC(=O)C(C)NC(=O)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
N#Cc1cccnc1NCc1ccccc1N1CCCC1,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1ccccc1F,test_scaffolds
COC(=O)CC(NC(=O)C1CC1C)c1ccc(F)cc1,test_scaffolds
COC(=O)CC(NC(=O)C1CC1)c1ccc(F)cc1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)NC1c2ccccc2CC1O,test_scaffolds
COCCCNC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1,test_scaffolds
N#Cc1cccc(OCC(=O)N(C2CCCC2)C2CC2)c1,test_scaffolds
c1ccc(C2CCCN2c2ncnc3[nH]ncc23)nc1,test_scaffolds
Nc1cc(Br)ccc1NCC1CCCOC1,test_scaffolds
Cc1ccc(NC(=O)c2cc(C3CC3)nn2C(C)(C)C)c(O)c1,test_scaffolds
CCC1CCCCN1C(=O)CNC(=O)NC1CC1,test_scaffolds
O=C(NCC(=O)N1CCc2sccc2C1)NC1CC1,test_scaffolds
CC1c2ccsc2CCN1Cc1nnnn1C1CC1,test_scaffolds
CCCCCc1nnc(NC(=O)Cn2ccccc2=O)s1,test_scaffolds
CCCCCc1nnc(NC(=O)c2ccc(C(N)=O)cc2)s1,test_scaffolds
Cc1cccc(OC(=O)c2ccc(C(N)=O)cc2)c1C,test_scaffolds
CC(c1ccccc1)N1CC(C(=O)NCc2cccs2)CC1=O,test_scaffolds
CCC(CC)c1nnc(NC(=O)Cn2ccccc2=O)s1,test_scaffolds
CC(=O)c1cccc(OC(=O)c2ccc(C(N)=O)cc2)c1,test_scaffolds
COc1cc(C)ccc1OC(=O)c1ccc(C(N)=O)cc1,test_scaffolds
COCCc1ccc(OC(=O)c2ccc(C(N)=O)cc2)cc1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2ccccc2C)cc1,test_scaffolds
COc1ccc(OC)c(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
COCc1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
COc1ccc(OC(=O)c2ccc(C(N)=O)cc2)cc1,test_scaffolds
CCc1ccccc1OC(=O)c1ccc(C(N)=O)cc1,test_scaffolds
Cc1ccc(C)c(OC(=O)c2ccc(C(N)=O)cc2)c1,test_scaffolds
Cc1cc(C)cc(OC(=O)c2ccc(C(N)=O)cc2)c1,test_scaffolds
Cc1ccc(OC(=O)c2ccc(C(N)=O)cc2)cc1C,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)CCc1ccccc1Cl,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)c1cc(=O)c2ccccc2o1,test_scaffolds
Cc1ccc(-n2nnnc2SCc2nc(C3CC3)no2)c(C)c1,test_scaffolds
CCOc1ccccc1-n1nnnc1SCc1nc(C2CC2)no1,test_scaffolds
CC(C)c1ccc(-n2nnnc2SCc2nc(C3CC3)no2)cc1,test_scaffolds
c1nnc(SCc2nc(C3CC3)no2)n1C1CC1,test_scaffolds
Cc1ccc(-n2nnnc2SCc2nc(C3CC3)no2)cc1C,test_scaffolds
CC(c1cc2ccccc2o1)N(C)Cc1nnnn1C1CC1,test_scaffolds
COC(=O)c1ccoc1CN(Cc1ccco1)C1CC1,test_scaffolds
CC(C)Cc1noc(CN(Cc2ccco2)C2CC2)n1,test_scaffolds
CC(C)c1noc(CN(Cc2ccco2)C2CC2)n1,test_scaffolds
CCCc1noc(CN(Cc2ccco2)C2CC2)n1,test_scaffolds
Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)o2)no1,test_scaffolds
Cc1cc(NC(=O)c2sccc2Br)no1,test_scaffolds
Cc1cc(NC(=O)c2cccc(N3CCNC3=O)c2)no1,test_scaffolds
CNS(=O)(=O)c1ccc(NC(=O)CCCc2ccc(C)cc2)cc1,test_scaffolds
O=C(COC1CCCCC1)NCc1ccc(Cn2ccnc2)cc1,test_scaffolds
Cc1ccsc1CNC(=O)COc1cccc(C#N)c1,test_scaffolds
Cc1cc(NC(=O)C2CCCCC2C(F)(F)F)n(C)n1,test_scaffolds
COc1ccc2oc(C)c(C(=O)N=c3[nH]nc4ccccn34)c2c1,test_scaffolds
NC(=O)Cc1ccc(NC(=O)C2CCCCC2C(F)(F)F)cc1,test_scaffolds
CC(C)(C)c1nc(CSc2nccn2C2CC2)no1,test_scaffolds
C=CCn1c(N)nnc1SCc1cccc2cccnc12,test_scaffolds
Cc1ccc(SCC(=O)c2cc(C)[nH]c2C)nc1,test_scaffolds
Cc1ccc(SCc2nc(N)nc(N(C)C)n2)nc1,test_scaffolds
N#Cc1ccc(N(Cc2ccc(C(=O)NC3CC3)cc2)C2CC2)nc1,test_scaffolds
COc1cc(C)ccc1OCCC(=O)Nc1cccc(C#N)c1,test_scaffolds
CC1CCC(N(C)C(=O)Nc2ccc(C#N)cc2)CC1,test_scaffolds
COC(=O)C1=C(C(=O)OC)C2(C)C=C(C)C1C(C)C(=O)N2,test_scaffolds
CCOC(=O)c1ccc(-c2cnc3ccccc3c2)o1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Nc1ccc(C#N)cc1,test_scaffolds
N#Cc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
Cc1cccc(CNC(=O)NCc2cccc(C)c2)c1,test_scaffolds
Cc1ccc(CNC(=O)NCc2cccc(C)c2)cc1,test_scaffolds
O=C(NCc1ccccc1)Nc1cccc(NC(=O)C2CC2)c1,test_scaffolds
Cc1ccc(CNC(=O)Nc2cccc(NC(=O)C3CC3)c2)cc1,test_scaffolds
NC(=O)COc1ccc(NC(=O)NCCc2ccc(F)cc2)cc1,test_scaffolds
NC(=O)c1cccc(OC(=O)C2CCCCC2C(F)(F)F)c1,test_scaffolds
COc1cccc(NC(=O)N(CC(C)C)C2CC2)c1,test_scaffolds
CC(C)CN(C(=O)Nc1ccc(C#N)cc1)C1CC1,test_scaffolds
Cc1csc(NC(=O)CCNc2ncccn2)n1,test_scaffolds
Cc1cccc(CNC(=O)NCc2ccc(S(N)(=O)=O)cc2)c1,test_scaffolds
Cc1nc2cc(NC(=O)CCNc3ncccn3)ccc2o1,test_scaffolds
CC(C(=O)N1CCCC1c1ccc2c(c1)OCCCO2)n1ccnc1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cc(C(C)C)[nH]n2)o1,test_scaffolds
COc1ccc(CNC(=O)c2cc(C(C)C)[nH]n2)cn1,test_scaffolds
CC(C)c1ccc(CNC(=O)C(N)c2ccccc2)cc1,test_scaffolds
CC1CC(C)CN(C(=O)c2ccc(CSc3ncn[nH]3)cc2)C1,test_scaffolds
O=C(CCCC1CCCCC1)NCc1ccccn1,test_scaffolds
O=C(CCC(=O)c1ccccc1)NCc1ccncc1,test_scaffolds
CCc1ccc(C(=O)CCC(=O)NCc2ccncc2)cc1,test_scaffolds
COc1ccccc1N1CC(C(=O)NCc2ccncc2)CC1=O,test_scaffolds
Cc1cccc(C(=O)NC(C(=O)NCc2ccncc2)C(C)C)c1,test_scaffolds
CCC(C)C(NC(=O)c1ccccc1)C(=O)NCc1ccncc1,test_scaffolds
CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NCc1ccncc1,test_scaffolds
O=C(CCNS(=O)(=O)c1ccccc1F)NCc1ccncc1,test_scaffolds
CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccncc1,test_scaffolds
O=C(NCc1ccncc1)c1cn2ccccc2n1,test_scaffolds
CCn1c(SCC(=O)NCc2cccnc2)nc2ccccc21,test_scaffolds
O=C(CCNS(=O)(=O)c1ccccc1F)NCc1cccnc1,test_scaffolds
COc1ccc(OC(=O)c2ccc(NC(N)=O)cc2)cc1,test_scaffolds
COc1ccc(OC(=O)c2cccc(NC(C)=O)c2)cc1,test_scaffolds
COc1ccc(OC(=O)C(NC(=O)c2ccccc2)C(C)C)cc1,test_scaffolds
COc1ccc(OC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1,test_scaffolds
CC(C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)n1cccn1,test_scaffolds
O=C(CN1CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1)NC1CC1,test_scaffolds
O=C(COC1CCCC1)N1CCCC(c2nc3ccccc3[nH]2)C1,test_scaffolds
CN(CCc1ccccn1)C(=O)c1cccc2cn[nH]c12,test_scaffolds
CN(CCc1ccccn1)C(=O)CN(C)C(=O)c1ccccc1,test_scaffolds
O=C(NCC(O)c1ccccc1)C1(c2cccc(Cl)c2)CC1,test_scaffolds
CC(NC(=O)OC(C)(C)C)C(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
O=C(CCCNc1ncccn1)N1CCN(c2cnccn2)CC1,test_scaffolds
CNS(=O)(=O)c1cc(NC(=O)CCc2ccncc2)ccc1C,test_scaffolds
O=C(NCC#Cc1ccccc1)c1cccc(N2CCNC2=O)c1,test_scaffolds
O=C(CCNc1ncccn1)N1CCC(C(O)c2ccccc2)CC1,test_scaffolds
Cc1nnc(NC(=O)c2cccc(OCC(N)=O)c2)s1,test_scaffolds
OCCN1CCN(CC(O)c2ccc(-c3ccccc3)cc2)CC1,test_scaffolds
CC(C)(C)C(=O)CN1CCN(Cc2ccccc2)CC1,test_scaffolds
O=c1n(-c2ccccc2)c(=O)n2n1C1C=CC2C23C=CC12CCC3,test_scaffolds
COC(=O)C(c1ccncc1)N1CCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
O=C(CNC(=O)C1CCCO1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
COc1ncccc1CNC(=O)c1ccc(N2CCNC2=O)cc1,test_scaffolds
CC1CCCCC1OCCNC(=O)c1csc(-c2cnn(C)c2)n1,test_scaffolds
O=C(CCC1CCCC1)N1CCN(C(=O)Cc2ccccc2F)CC1,test_scaffolds
Cc1c(C(C)NC(=O)c2ccc(F)cc2)cnn1-c1ccc(F)cc1,test_scaffolds
Cc1nc(Cn2cnc3c(Cl)cc(Cl)cc3c2=O)cs1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)N1CCCCCC1,test_scaffolds
NC(=O)c1ccc(OCC(=O)Nc2nncs2)cc1,test_scaffolds
Cc1nc(Cn2cnc3ccccc3c2=O)cs1,test_scaffolds
CCc1nnc(COc2ccccc2C(=O)NCc2ccccc2)o1,test_scaffolds
Cc1ccc(-c2nc(COc3ccc(S(C)(=O)=O)cc3)co2)cc1,test_scaffolds
Cc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1,test_scaffolds
COC(=O)c1ccc(OCc2noc(C)n2)c(Br)c1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)NCc2ccc(C)cc2)cc1,test_scaffolds
CC(NC(=O)C1CC(=O)N(c2cccc(Cl)c2)C1)c1ccncc1,test_scaffolds
CCCNC(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1,test_scaffolds
CC(C)C(NC(=O)NCCc1cnn(C)c1)c1cccs1,test_scaffolds
CC(C)C(NC(=O)Nc1cn[nH]c1)c1cccs1,test_scaffolds
CC(C)C(NC(=O)NCCNc1ncccn1)c1cccs1,test_scaffolds
COc1ccc(CNC(=O)NC2CCSc3ccc(F)cc32)cn1,test_scaffolds
N#Cc1ccnc(N2CCN(C(=O)NCC3CC3)CC2)c1,test_scaffolds
COc1cc(CNC(=O)NCC2CCCc3ccccc32)ccn1,test_scaffolds
COC(CNC(=O)NCCc1cccc(F)c1)c1ccccc1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NCCc2cccc(F)c2)cc1,test_scaffolds
CCOc1cc(NC(=O)NCCc2cccc(F)c2)ccc1OC,test_scaffolds
O=C(NCCCOC1CCCCC1)Nc1ccncc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCOc2ccc(C)cc2C)cc1,test_scaffolds
O=C(Nc1nc2c(s1)CCC2)C1CCCN(c2ncccn2)C1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)Cc2ccccc2OC)cc1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)Cc2ccccc2C)cc1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)C2(C)CC2(Cl)Cl)cc1,test_scaffolds
O=C(NCCCOCc1ccco1)N1CCC2(CC1)OCCO2,test_scaffolds
CC(C)COCCCNC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
COc1cc(C(=O)NCCCN2CCOCC2)cc(Cl)c1OC,test_scaffolds
O=C(NCCCN1CCOCC1)c1sccc1-c1ccccc1,test_scaffolds
O=C(NCCCOCC1CCCO1)N1CCCC1c1ccsc1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
O=C(NCCCN1CCOCC1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
O=C(Cc1ccc(Cl)cc1Cl)NCCCN1CCOCC1,test_scaffolds
CSc1ccc(Cl)c(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
O=C(Cc1cccc(C(F)(F)F)c1)NCCCN1CCOCC1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(OC(F)(F)F)cc1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccccc1Cc1ccccc1,test_scaffolds
O=C(Cc1ccc(Br)cc1)NCCCN1CCOCC1,test_scaffolds
COCCCNC(=O)c1cccnc1Sc1ccc(C)cc1C,test_scaffolds
CCOc1cc(C(=O)NC)ccc1OCC(=O)N1CCCCC1,test_scaffolds
CNC(=O)c1cccnc1Sc1ccc(C)cc1C,test_scaffolds
CNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)o1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
CCNC(=O)c1ccc(OCC(=O)N2CCCCC2)c(OCC)c1,test_scaffolds
CCNC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
CCNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)o1,test_scaffolds
CCNC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CCNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
CCNC(=O)c1cccnc1Sc1ccc(Br)cc1,test_scaffolds
CCNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
CCNC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
CCNC(=O)CCc1nc2ccccc2n1-c1ccccc1,test_scaffolds
CN(CC1CC1)S(=O)(=O)c1c(N)cccc1Cl,test_scaffolds
O=C(Cc1ccc(F)cc1)NCc1cccc(F)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(C(=O)NCc2cccc(F)c2)C1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2OC)c(OC)c1,test_scaffolds
COc1ccc(CNC(=O)c2cc(Cl)c[nH]2)c(OC)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
CN(CCc1ccccc1)C(=O)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
CN(CCc1ccccc1)C(=O)CCN1C(=O)COc2ccccc21,test_scaffolds
CN(CCc1ccccc1)C(=O)CNC(=O)c1ccc2c(c1)OCO2,test_scaffolds
Cc1nc(C(=O)N(C)CCc2ccccc2)nn1-c1ccc(F)cc1,test_scaffolds
CN(CCc1ccccc1)C(=O)Cn1cccc(C(F)(F)F)c1=O,test_scaffolds
CC(C)Cn1c(=O)[nH]c(=O)c2c(C(N)=O)cc(C3CC3)nc21,test_scaffolds
CN(Cc1cccc2ccccc12)C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
CCC1CCCN(C(=O)NCc2ccc(N3CCCC3=O)cc2)C1,test_scaffolds
Cn1cc(CCNC(=O)NCc2ccc(N3CCCC3=O)cc2)cn1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N(C)C(C)c1ccccc1F,test_scaffolds
CC(c1ccccc1F)N(C)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)C(C)c2ccccc2F)c1,test_scaffolds
CCOC(=O)N1CCCC(C(=O)N(C)C(C)c2ccccc2F)C1,test_scaffolds
O=C(NCc1ccc(OCc2ccccc2)cc1)C1CCCO1,test_scaffolds
Cc1cc(C(=O)NCc2ccc(OCc3ccccc3)cc2)on1,test_scaffolds
CCCn1nc(C(=O)N(Cc2ccc(Cl)cc2)C2CC2)ccc1=O,test_scaffolds
Cc1cnc(C(=O)N(Cc2ccc(Cl)cc2)C2CC2)cn1,test_scaffolds
Cn1nc(C(=O)N(Cc2ccc(Cl)cc2)C2CC2)ccc1=O,test_scaffolds
O=C(c1ccoc1)N(Cc1cccc(Br)c1)C1CC1,test_scaffolds
O=C(c1cnccn1)N(Cc1cccc(Br)c1)C1CC1,test_scaffolds
Cn1nc(C(=O)N(Cc2ccc(F)cc2F)C2CC2)ccc1=O,test_scaffolds
Cc1cnc(C(=O)N(Cc2ccccc2C(F)(F)F)C2CC2)cn1,test_scaffolds
Cc1cnc(C(=O)N(Cc2cccc(F)c2)C2CC2)cn1,test_scaffolds
O=C(CCC(=O)N(Cc1cccc(F)c1)C1CC1)N1CCOCC1,test_scaffolds
Cn1nc(C(=O)N(Cc2cccc(F)c2)C2CC2)ccc1=O,test_scaffolds
Cc1cccc(CN(C(=O)c2cnccn2)C2CC2)c1,test_scaffolds
CCCn1nc(C(=O)N(Cc2cccc(C)c2)C2CC2)ccc1=O,test_scaffolds
Cc1cccc(CN(C(=O)CCNC(=O)c2ccco2)C2CC2)c1,test_scaffolds
CCCCn1nc(C(=O)N(Cc2cccc(C)c2)C2CC2)ccc1=O,test_scaffolds
Cc1cccc(CN(C(=O)c2ccoc2C)C2CC2)c1,test_scaffolds
COCCn1nc(C(=O)N(Cc2cccc(C)c2)C2CC2)ccc1=O,test_scaffolds
Cc1cccc(CN(C(=O)CCC(=O)N2CCOCC2)C2CC2)c1,test_scaffolds
Cc1cccc(CN(C(=O)c2ccc(=O)n(C)n2)C2CC2)c1,test_scaffolds
Cc1cccc(CN(C(=O)CCc2c(C)noc2C)C2CC2)c1,test_scaffolds
Cc1cccc(CN(C(=O)Cn2c(=O)n(C)c3ccccc32)C2CC2)c1,test_scaffolds
Cc1cccc(CN(C(=O)c2cnc3ccccn3c2=O)C2CC2)c1,test_scaffolds
CCc1ccc(CN(C(=O)c2cnc(C)cn2)C2CC2)cc1,test_scaffolds
CCc1ccc(CN(C(=O)c2cnccn2)C2CC2)cc1,test_scaffolds
CCc1ccc(CN(C(=O)c2ccoc2C)C2CC2)cc1,test_scaffolds
CCc1ccc(CN(C(=O)c2ccoc2)C2CC2)cc1,test_scaffolds
CCc1ccc(CN(C(=O)c2ccc(=O)n(C)n2)C2CC2)cc1,test_scaffolds
CCc1ccc(CN(C(=O)c2cnc3ccccn3c2=O)C2CC2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)NCc2ccc3ccccc3c2)cc1,test_scaffolds
N#Cc1ccc(C(=O)NCc2ccc3ccccc3c2)cc1,test_scaffolds
COc1ccc(C(=O)NCc2ccc3ccccc3c2)cc1OC,test_scaffolds
O=C(NCc1ccc2ccccc2c1)C1CC(=O)N(C2CCCC2)C1,test_scaffolds
NC(=O)COc1cccc(C(=O)NCc2ccc3ccccc3c2)c1,test_scaffolds
COc1ccc(CNC(=O)c2cc(Cl)c[nH]2)c(OC)c1OC,test_scaffolds
COc1ccc(CNC(=O)C2CC2C)c(OC)c1OC,test_scaffolds
COc1ccc(CNC(=O)C2CC2)c(OC)c1OC,test_scaffolds
Cc1cc(C)c(CNC(=O)Cn2cnc3ccccc3c2=O)c(C)c1,test_scaffolds
Cc1cc(C)c(CNC(=O)C(C)NC(=O)c2ccco2)c(C)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2c(C)cc(C)cc2C)c1,test_scaffolds
CC1CCCC(NC(=O)C2CC(=O)N(C3CCCC3)C2)C1,test_scaffolds
c1ccc(CNCc2nc3c(s2)CCCCC3)cc1,test_scaffolds
N#Cc1cccc(CNC(=O)Cc2cccc(F)c2)c1,test_scaffolds
COc1ccccc1CC(=O)NCc1cccc(C#N)c1,test_scaffolds
N#Cc1cccc(CNC(=O)Cc2ccc(F)cc2)c1,test_scaffolds
Cc1ccccc1CC(=O)NCc1cccc(C#N)c1,test_scaffolds
CC(=O)N1CCCC(C(=O)NCc2cccc(C#N)c2)C1,test_scaffolds
COc1cc(CC(=O)NCc2cccc(C#N)c2)ccc1C,test_scaffolds
COc1ccccc1CC(=O)NCc1ccc(C#N)cc1,test_scaffolds
N#Cc1ccc(CNC(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(C(=O)NCc2ccc(C#N)cc2)C1,test_scaffolds
O=C(NCCNc1ncccn1)NC1CCSc2ccc(F)cc21,test_scaffolds
CC(NC(=O)N(Cc1ccccc1)C1CC1)c1nnc2ccccn12,test_scaffolds
COC(=O)C1(NC(=O)c2cnn(-c3ccc(F)cc3)c2C)CCCC1,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccccc2OC)c(OC)c1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)N(C)C(C)c1cccc(Cl)c1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)COc1ccc2ccc(=O)oc2c1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)Cc1c[nH]c2ccccc12,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)Cc1cccc(C(F)(F)F)c1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)Cc1ccccc1F,test_scaffolds
CCc1[nH]c(C(=O)N(C)Cc2cccc(C#N)c2)c(C)c1C(=O)OC,test_scaffolds
Cc1ccccc1CC(=O)N(C)Cc1cccc(C#N)c1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)CCN1C(=O)COc2ccccc21,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)Cc1ccc(OC(F)F)cc1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)c1ccc2c(c1)CCCC2,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2cccc(C#N)c2)c1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
Cc1cc(C(=O)CCC(=O)N(C)Cc2cccc(C#N)c2)c(C)s1,test_scaffolds
Cc1ccc(C(C)N(C)C(=O)C(C)NC(=O)c2ccco2)cc1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)C(C)c2ccc(C)cc2)c1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C)C(C)c2ccccc2Cl)c1C,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)N(C)C(C)c1ccccc1Cl,test_scaffolds
CCN(C(=O)Cn1nc2ccccn2c1=O)C1CC1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)C(C)c2ccccc2Cl)c1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N(C)C(C)c1ccccc1Cl,test_scaffolds
COc1ccccc1CC(=O)N(C)C(C)c1ccccc1OC,test_scaffolds
COc1ccccc1C(C)N(C)C(=O)c1cc(Cl)cn1C,test_scaffolds
CC(NC(=O)N1CCCC1c1ccsc1)c1nnc2ccccn12,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)N(C)C(C)c1cc(F)ccc1F,test_scaffolds
COc1ccc(CC(=O)N(C)C(C)c2cc(F)ccc2F)cc1OC,test_scaffolds
CC1CC1C(=O)N(C)C(C)c1cc(F)ccc1F,test_scaffolds
CC(c1cc(F)ccc1F)N(C)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)C(C)c2cc(F)ccc2F)c1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N(C)C(C)c1cc(F)ccc1F,test_scaffolds
Cc1cc(C)nc(-n2nc(C)c(CC(=O)OC3CCCC3)c2C)n1,test_scaffolds
Cc1ccc(CNC(=O)NC2CCSc3ccc(Cl)cc32)cn1,test_scaffolds
CC(=O)NC(C(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1)C(C)C,test_scaffolds
CC(NC(=O)c1cccnc1OCC(F)(F)F)c1ccco1,test_scaffolds
CC(c1ccccc1)N1CC(C(=O)NCCc2ccccn2)CC1=O,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)C(C)(C)C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)no1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CC(NC(N)=O)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CCOc1cc(C(=O)NC(C)C)ccc1OCC(=O)N1CCCCC1,test_scaffolds
CCCN(CC1CC1)C(=O)CCC(=O)N1CC(=O)Nc2ccccc21,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
CC(NC(N)=O)C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
O=C(CCCc1c[nH]c2ccccc12)NCCc1ccccn1,test_scaffolds
CCCCS(=O)(=O)NC(C)C(=O)Nc1cccc2ncccc12,test_scaffolds
CC(NC(=O)N1CCCC1)c1nc2ccccc2[nH]1,test_scaffolds
CNC(=O)N(C)C(C)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)CCOc1ccc(F)cc1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)CCOc1cccc(C)c1C,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)NC1CCc2ccccc21,test_scaffolds
Cc1nc(CNC(=O)NC2CCc3ccccc32)cs1,test_scaffolds
CC(c1ccccc1Cl)N1CCN(C(=O)NC2CC2)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)NCc2ccccc2)cc1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2ccc(OC(C)C)cc2)c1,test_scaffolds
CNS(=O)(=O)c1ccc(CNC(=O)NCc2ccc(C)cc2)cc1,test_scaffolds
O=C(CCOCC(F)(F)F)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
NC(=O)CN1CCN(C(=O)NCCC2CCCC2)CC1,test_scaffolds
O=C(CCOCC(F)(F)F)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(CCOCC(F)(F)F)Nc1cnc2ccccc2c1,test_scaffolds
CS(=O)(=O)N1CCCN(C(=O)CSc2ccccc2)CC1,test_scaffolds
CS(=O)(=O)N1CCCN(C(=O)C2CCC2)CC1,test_scaffolds
CS(=O)(=O)N1CCCN(C(=O)CCc2ccsc2)CC1,test_scaffolds
CCOc1ccc(CN(C)C(=O)Cc2ccccc2OC)cc1,test_scaffolds
CCOc1ccc(CN(C)C(=O)Cc2cccc(F)c2)cc1,test_scaffolds
CCOc1ccc(CN(C)C(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
CCOc1ccc(CN(C)C(=O)Cc2cccc(OC)c2)cc1,test_scaffolds
CCOc1ccc(CN(C)C(=O)Cc2ccccc2F)cc1,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(F)cc1)n2C,test_scaffolds
COCCN1CC(C(=O)NC(c2ccccc2)C2CC2)CC1=O,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccccc2C(N)=O)c1C,test_scaffolds
Cc1ccc(S(=O)(=O)C(C)C(=O)Nc2cccc(F)c2)nc1,test_scaffolds
O=C(CCOc1ccc(F)cc1)NC(C1CC1)C1CC1,test_scaffolds
COc1ncccc1NC(=O)NCc1csc(C)n1,test_scaffolds
Cc1nc(CNC(=O)N(C)Cc2c(C)noc2C)cs1,test_scaffolds
Cc1nc(CNC(=O)N(C)Cc2ccco2)cs1,test_scaffolds
CCN(Cc1ccco1)C(=O)NCc1csc(C)n1,test_scaffolds
Cc1nc(CNC(=O)N(C)Cc2ccccc2N2CCCC2)cs1,test_scaffolds
CCN(CCO)C(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
CCN(C(=O)C1CC(=O)N(c2ccc(C)cc2)C1)c1ccccc1,test_scaffolds
Cc1csc(CNC(=O)NC2CCCCNC2=O)n1,test_scaffolds
Cc1csc(CNC(=O)N(C)Cc2ccc(C(N)=O)cc2)n1,test_scaffolds
CCN(CC1CCOC1)C(=O)NCc1nc(C)cs1,test_scaffolds
CCC1CN(C(=O)NCc2nc(C)cs2)CCO1,test_scaffolds
Cc1csc(CNC(=O)N2CCC2c2ccccc2)n1,test_scaffolds
CCN(Cc1ccco1)C(=O)NCc1nc(C)cs1,test_scaffolds
O=C(CCn1ncc(=O)c2ccccc21)N1CCC2(CC1)OCCO2,test_scaffolds
O=C(NCc1cccc(F)c1)c1cc(-c2ccccc2)on1,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)NCc2cccc(F)c2)C1,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)NCc3cccc(F)c3)cc21,test_scaffolds
CC(N)(C#N)CCCSc1nc2ccccc2o1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1,test_scaffolds
Cc1ccc(C(C)NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,test_scaffolds
COCC(=O)N1CCN(C(=O)NCC2(c3ccccc3)CCC2)CC1,test_scaffolds
O=C(NC1CCOc2ccccc21)c1cc(Cl)cc(Cl)c1,test_scaffolds
Cc1cc(CN(C)C(=O)NCC2(c3ccccc3)CCC2)no1,test_scaffolds
CCN(CC)C(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
COc1ccc(CNC(=O)NCCc2nc3ccccc3s2)cn1,test_scaffolds
COc1ccc(CNC(=O)N2CCCCCC2c2ccncc2)cn1,test_scaffolds
COCCn1cc(NC(=O)NCC2(c3ccccc3)CC2)cn1,test_scaffolds
CC1COCCN1C(=O)NCC1(c2ccccc2)CC1,test_scaffolds
O=C(NCC1(c2ccccc2)CC1)Nc1cn[nH]c1,test_scaffolds
CCC1CN(C(=O)NCC2(c3ccccc3)CC2)CCO1,test_scaffolds
Cc1cc(CN(C)C(=O)NCC2(c3ccccc3)CC2)no1,test_scaffolds
CC1CN(C(=O)NCC2(c3ccccc3)CC2)CCO1,test_scaffolds
CC(CCc1ccc(O)cc1)NC(=O)NC(C)c1nncn1C,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2c[nH]c3ccccc23)cc1OC,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccc(F)cc2)cc1OC,test_scaffolds
CCN(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1c(C)noc1C,test_scaffolds
CC1COCCN1C(=O)NCCc1nnc2n1CCCCC2,test_scaffolds
CCN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)CC1,test_scaffolds
O=C(NCc1nnc2n1CCC2)Nc1ccncc1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)Cc1ccc2c(c1)OCCO2,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)Cc1ccc(OC)c(OC)c1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)C(C)NC(=O)c1ccco1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)c1[nH]c(C)c(C(=O)OC)c1C,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)c1cc(C(C)=O)c[nH]1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)Cc1c(C)nn(C)c1C,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)Cn1cnc2c(C)cccc2c1=O,test_scaffolds
CCOC(=O)N1CCCC(C(=O)N(CC)Cc2cccc(C)c2)C1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)NC1CCCCNC1=O,test_scaffolds
CCN(Cc1ccccc1C)C(=O)Cc1ccc2c(c1)OCCO2,test_scaffolds
CCN(Cc1ccccc1C)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CC(c1ccccc1F)N(C)C(=O)c1cc2c([nH]c1=O)CCCC2=O,test_scaffolds
CCN(Cc1cccc(Cl)c1)C(=O)Cc1ccc2c(c1)OCCO2,test_scaffolds
CCN(Cc1ccccc1Cl)C(=O)Cc1ccc2c(c1)OCCO2,test_scaffolds
CCN(Cc1ccccc1Cl)C(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
CCN(Cc1ccccc1Cl)C(=O)c1cc(C(C)=O)c[nH]1,test_scaffolds
Cc1cnc(C(=O)N(C2CC2)C(C)c2ccc(Cl)cc2)cn1,test_scaffolds
CCN(Cc1ccc(OC)cc1)C(=O)Cc1cccc(F)c1,test_scaffolds
CCN(Cc1ccc(OC)cc1)C(=O)Cc1ccc2c(c1)OCCO2,test_scaffolds
CCN(Cc1ccc(OC)cc1)C(=O)Cc1ccccc1OC,test_scaffolds
CC(c1ccccc1Cl)N(C(=O)c1ccc(=O)n(C)n1)C1CC1,test_scaffolds
CCN(Cc1ccc(OC)cc1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
Cc1cccc(CN(C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C2CC2)c1,test_scaffolds
Cc1cccc(CN(C(=O)CSc2nnnn2C2CC2)C2CC2)c1,test_scaffolds
Cc1ccc(CNC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c(C)c1,test_scaffolds
CS(=O)c1ccc(C(=O)NCc2ccc3ccccc3c2)cc1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2cc3c([nH]c2=O)CCCC3=O)c(C)c1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c(C)c1,test_scaffolds
CC(NC(=O)N1CCC(C(N)=O)C1)c1ccc2c(c1)OCO2,test_scaffolds
Cc1cnc(C(=O)N(C2CC2)C(C)c2cccc(C(F)(F)F)c2)cn1,test_scaffolds
CCCN(Cc1ccc(C#N)cc1)C(=O)C1CC1C,test_scaffolds
CS(=O)(=O)N1CCC(NC(=O)N(Cc2ccco2)C2CC2)CC1,test_scaffolds
CC1CC1CNC(=O)NC1CCN(S(C)(=O)=O)CC1,test_scaffolds
N#Cc1cccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)c1,test_scaffolds
N#Cc1cccc(CNC(=O)c2cc(-c3ccccc3)on2)c1,test_scaffolds
CCCN(CC1CC1)C(=O)NC1CCN(S(C)(=O)=O)CC1,test_scaffolds
CCN(CC)C(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCC(CC)N(C)C(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCCCN(C)C(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCCN(CCC)C(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCCCN(CC)C(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
C=C(C)CN(CC)C(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1cc(CN(C)C(=O)NCCc2cnn(-c3ccccc3)c2)no1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C2CCC(C)CC2)C2CC2)c1C,test_scaffolds
Cc1cc(C)n2nc(C(=O)N(C3CCC(C)CC3)C3CC3)nc2n1,test_scaffolds
CCC1CCC(N(C(=O)c2nc3nc(C)cc(C)n3n2)C2CC2)CC1,test_scaffolds
O=C(NCCc1nc2ccccc2s1)c1ccsc1,test_scaffolds
COCCN(Cc1ccco1)C(=O)c1cncc(Br)c1,test_scaffolds
Cc1ccc(C(C)N(C)C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1,test_scaffolds
CC(c1ccccc1Cl)N(C)C(=O)Cn1nc2ccccn2c1=O,test_scaffolds
CC(c1cc(F)ccc1F)N(C)C(=O)Cn1nc2ccccn2c1=O,test_scaffolds
CC(C)CN(C(=O)NCCc1cn2ccccc2n1)C1CC1,test_scaffolds
CCN(CC1CCOC1)C(=O)NCCc1cn2ccccc2n1,test_scaffolds
O=C(NCCc1cn2ccccc2n1)Nc1ccccn1,test_scaffolds
CN(CCc1ccccn1)C(=O)NCCc1cn2ccccc2n1,test_scaffolds
CN(Cc1ccccc1F)C(=O)NCCc1cn2ccccc2n1,test_scaffolds
CCCCn1nc(C(=O)N2CCN(C(C)C)CC2)ccc1=O,test_scaffolds
CC1(C)C2CCC1(C)C(NC(=O)NCC(=O)N1CCCC1)C2,test_scaffolds
CN(CC12CC3CC(CC(C3)C1)C2)C(=O)NCC(=O)N1CCCC1,test_scaffolds
CC(C)N(C)c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1F,test_scaffolds
CC(C)N1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1,test_scaffolds
CC(C)N1CCN(C(=O)c2cnc3sccn3c2=O)CC1,test_scaffolds
CC1Oc2ccccc2N(CCC(=O)N2CCN(C(C)C)CC2)C1=O,test_scaffolds
CC(C)N1CCN(C(=O)c2ccc(=O)n(-c3ccccc3)n2)CC1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
CC(C)(C)CC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cc1cnc(C(=O)N(C)C2CCC(c3ccccc3)CC2)cn1,test_scaffolds
CCCCN(C(=O)c1cc2c([nH]c1=O)CCCC2=O)C1CC1,test_scaffolds
COCc1ccccc1CNC(=O)C1CCCN(C(C)=O)C1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)Cn1nc2ccccn2c1=O,test_scaffolds
CCN(Cc1ccccc1C)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
CCN(Cc1ccccc1C)C(=O)Cn1nc2ccccn2c1=O,test_scaffolds
CNS(=O)(=O)c1ccc(CNC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
CC1CN(C(=O)Cc2nn(C)c(=O)c3ccccc23)C(C)CO1,test_scaffolds
CC1CN(C(=O)COCc2nc3ccccc3s2)C(C)CO1,test_scaffolds
CCc1ccc(C(=O)N2CC(C)OCC2C)s1,test_scaffolds
CC(=O)c1ccc(C(=O)N2CC(C)OCC2C)s1,test_scaffolds
Cc1cc(C)n(CC(=O)N2CC(C)OCC2C)n1,test_scaffolds
Cc1csc(=O)n1CCC(=O)N1CC(C)OCC1C,test_scaffolds
CC1CN(C(=O)c2cnn(Cc3ccccc3Cl)c2)C(C)CO1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)N2CC(C)OCC2C)n(C)c1,test_scaffolds
CC1CN(C(=O)C2CCN(S(C)(=O)=O)CC2)C(C)CO1,test_scaffolds
CC1CN(C(=O)COc2ccc(Oc3ccccn3)cc2)C(C)CO1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)Cc2noc3ccccc23)C1,test_scaffolds
CCN(Cc1ccc(OC)cc1)C(=O)Cc1ccc(F)cc1,test_scaffolds
CCc1ccc(C(=O)Nc2nc(C3CC3)cs2)s1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)N(C)Cc2ccc(F)cc2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)N(C)Cc2ccccc2F)cc1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)N2CCc3ccccc3C2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)N(C)Cc2ccccc2)cc1,test_scaffolds
O=C(NCCNc1ncccn1)NC1CCC(C(F)(F)F)CC1,test_scaffolds
CCN(CCc1ccccc1)C(=O)c1cnc(C)cn1,test_scaffolds
CC(C)CN(C)C(=O)c1cnc2ccccn2c1=O,test_scaffolds
C=CCNC(=O)CCc1nc2ccccc2n1-c1ccccc1,test_scaffolds
Cc1cccc(OCCC(=O)NCc2sccc2C)c1,test_scaffolds
Cc1ccsc1CNC(=O)CCOc1ccccc1F,test_scaffolds
Cc1ccsc1CNC(=O)CCC(=O)N1CCOCC1,test_scaffolds
CC(C)C(CNC(=O)N(C)CCc1ccccc1)N1CCOCC1,test_scaffolds
CCN(C(=O)Cc1ccccc1OC)C1CCCC1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)NCC(C(C)C)N1CCOCC1,test_scaffolds
CCN(C(=O)c1cc(Cl)c2c(c1)OCO2)C1CCCC1,test_scaffolds
CCN(C(=O)CN1C(=O)CSc2ccccc21)C1CCCC1,test_scaffolds
Cc1nc(CCNC(=O)N2CCOC(C)C2)cs1,test_scaffolds
Cc1nc(CCNC(=O)N2CCCC2c2ccncc2)cs1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)C1CCCN(S(C)(=O)=O)C1,test_scaffolds
CCN(Cc1ccccc1C)C(=O)C1CCCN(S(C)(=O)=O)C1,test_scaffolds
Cc1nc(CCNC(=O)N2CCOCC2C)cs1,test_scaffolds
Cc1nc(CCNC(=O)N2CCc3ccccc3C2)cs1,test_scaffolds
O=C(c1ccc(Cn2cncn2)cc1)N(C1CCCCC1)C1CC1,test_scaffolds
Cc1cc(CN(C)C(=O)NCc2cn3cc(Cl)ccc3n2)no1,test_scaffolds
CC(C)CCN(C)C(=O)CSc1nnnn1C1CCCC1,test_scaffolds
Cc1ccsc1CNC(=O)CCOc1ccc(F)cc1,test_scaffolds
CCN(C(=O)CCCNC(=O)c1ccsc1)c1ccc(C)cc1C,test_scaffolds
CCN(C(=O)CCNC(=O)c1ccsc1)c1cccc(F)c1,test_scaffolds
CCN(C(=O)c1ccc(CN2CCCC2=O)cc1)c1cccc(F)c1,test_scaffolds
COc1cccc(C(=O)Nc2ccc(NC(=O)NC3CC3)cc2)c1,test_scaffolds
COc1cc(CNC(=O)Nc2ccncc2)ccn1,test_scaffolds
COc1cc(CNC(=O)N2CCN(Cc3ccco3)CC2)ccn1,test_scaffolds
CCCC(C)C(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)NCCN1CC(C)OC(C)C1,test_scaffolds
CC1CN(C(=O)Cn2ccc(C(F)(F)F)n2)C(C)CO1,test_scaffolds
Cc1ccc(S(=O)(=O)NC2CCN(C(=O)C3CC3)CC2)cc1,test_scaffolds
O=C(Nc1nc(C2CC2)cs1)c1cc(-c2ccccc2)on1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2nc(C3CC3)cs2)s1,test_scaffolds
CS(=O)(=O)c1ccc(OCc2coc(-c3cccc(F)c3)n2)cc1,test_scaffolds
CCC(CNC(=O)Cn1ccccc1=O)c1ccccc1,test_scaffolds
CC(C)CCN(C)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
Cc1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)s1,test_scaffolds
Cc1ccccc1OCCC(=O)NCc1sccc1C,test_scaffolds
Cc1ccc(CNC(=O)NCCCc2cn[nH]c2C)s1,test_scaffolds
CCc1ccc(CNC(=O)NCCCc2cn[nH]c2C)s1,test_scaffolds
Cc1ccsc1CNC(=O)NCCCc1cn[nH]c1C,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)NCC(C)N1CCc2ccccc21,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)NCC1CC1C,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)N1CCCC(C(=O)NCC2CC2)C1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)NCc2ccc(F)cc2)cc1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)NCc2ccccc2F)cc1,test_scaffolds
COc1ccccc1CNC(=O)NCc1ccc(OC(C)C)cc1,test_scaffolds
CNS(=O)(=O)c1ccc(CNC(=O)NCc2ccccc2C)cc1,test_scaffolds
COc1cccc(OCCNC(=O)NC2CCc3ccccc32)c1,test_scaffolds
O=C(NCCc1cccc(F)c1)NCCN1CCOCC1,test_scaffolds
O=C(NCCc1ccc(C(F)(F)F)cc1)NCCN1CCOCC1,test_scaffolds
O=C(NCCc1cccc(Cl)c1)NCCN1CCOCC1,test_scaffolds
O=C(NCCc1ccccc1F)NCCN1CCOCC1,test_scaffolds
COc1ccc(CCNC(=O)NCCN2CCOCC2)cc1,test_scaffolds
CC(NC(=O)NCCN1CCOCC1)c1ccc2c(c1)CCCC2,test_scaffolds
COCC(C)NC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
O=C(NC1CCC(O)CC1)N1CCN(c2nccs2)CC1,test_scaffolds
O=C(NC1CCC(O)CC1)NC1CCSc2ccc(Cl)cc21,test_scaffolds
O=C(NC1CCC(O)CC1)NC1CCc2ccccc21,test_scaffolds
O=C(NC1CCOc2ccccc21)NC1CCSc2ccccc21,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)NC1CCSc2ccccc21,test_scaffolds
COc1ncccc1CNC(=O)NC1CCSc2ccccc21,test_scaffolds
O=C(NCCNC(=O)c1ccccc1)Nc1cn[nH]c1,test_scaffolds
O=C(NCCNC(=O)N(Cc1ccccc1)C1CC1)c1ccco1,test_scaffolds
CC(NC(=O)N1CCC(OCc2ccccc2)CC1)c1ccncc1,test_scaffolds
CC(CO)NC(=O)NCc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
O=C(Cn1cncn1)NC1CCCc2[nH]c(=O)ccc21,test_scaffolds
O=C(NCCNC(=O)N1CCCCCC1)c1ccccc1Cl,test_scaffolds
CC1(C(=O)NCc2ccccc2Cl)CC1(Cl)Cl,test_scaffolds
Cc1cc(C(=O)CCC(=O)NC2CCCCC2C)c(C)s1,test_scaffolds
COCCn1nc(C(=O)Nc2cccc(C)n2)ccc1=O,test_scaffolds
CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)CC1,test_scaffolds
Cc1ccccc1CC(=O)NCC(C)(C)N1CCOCC1,test_scaffolds
Cc1cc(CN2CCN(C(=O)NCCC(=O)NC(C)C)CC2)on1,test_scaffolds
O=C(Nc1nc[nH]n1)c1ccc(CSc2ncn[nH]2)cc1,test_scaffolds
COC(CNC(=O)N(C)Cc1ccc2c(c1)OCO2)c1ccccc1,test_scaffolds
CC(Sc1nncn1C)C(=O)Oc1ccccc1Cl,test_scaffolds
Cc1ccc(OC(=O)C(C)Sc2nncn2C)cc1,test_scaffolds
CC(Sc1nncn1C)C(=O)Oc1cccc(Br)c1,test_scaffolds
CC(Sc1nncn1C)C(=O)Oc1cccc(Cl)c1,test_scaffolds
CC(Sc1nncn1C)C(=O)Oc1ccc(Cl)cc1Cl,test_scaffolds
CN(C)S(=O)(=O)c1cc(C(=O)Oc2ccc(C#N)cc2)ccc1F,test_scaffolds
Cc1cc(OC(=O)C(C)Sc2nncn2C)ccc1C(C)C,test_scaffolds
CC(Sc1nncn1C)C(=O)Oc1ccc(C(C)(C)C)cc1,test_scaffolds
Cc1ccc(C)c(OC(=O)C(C)Sc2nncn2C)c1,test_scaffolds
Cc1ccc(OC(=O)C(C)Sc2nncn2C)cc1C,test_scaffolds
Cc1cc(C)cc(OC(=O)C(C)Sc2nncn2C)c1,test_scaffolds
COc1cc(CNC(=O)NC(C)c2nnc3ccccn23)ccn1,test_scaffolds
Cc1ccc(Cl)c(OC(C)C(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
CC(NC(=O)N1CC=C(c2ccccc2)CC1)c1nnc2ccccn12,test_scaffolds
CS(=O)(=O)NCCNC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
COc1ccc(COC(=O)C(C)Sc2nncn2C)cc1,test_scaffolds
COc1cccc(COC(=O)C(C)Sc2nncn2C)c1,test_scaffolds
CC(Sc1nncn1C)C(=O)Oc1cc(Cl)ccc1Cl,test_scaffolds
Cc1cc(OC(=O)C(C)Sc2nncn2C)ccc1Cl,test_scaffolds
COc1ccc(C(C)NC(=O)NCc2cccc(F)c2)cc1OC,test_scaffolds
O=C(NCc1cccc(F)c1)NC1CCCCNC1=O,test_scaffolds
Cc1cccc(OC(=O)C(C)Sc2nncn2C)c1C,test_scaffolds
Cc1cc(C2CCCN2C(=O)NCc2cccc(F)c2)on1,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(F)c2)cc1O,test_scaffolds
Cc1cc(CN2CCN(C(=O)NC3CCc4ccccc43)CC2)on1,test_scaffolds
COCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CNC(=O)CNC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1cccc(CN2CCN(C(=O)CCC(C)C)CC2)c1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)C(C)NC(N)=O)CC2)c1,test_scaffolds
CCC(C)C(NC(N)=O)C(=O)N1CCN(Cc2cccc(C)c2)CC1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)C(NC(N)=O)C(C)C)CC2)c1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)CC(C)(C)C)CC2)c1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)C(C)(C)C)CC2)c1,test_scaffolds
Nc1c(C(=O)CN2CCOCC2)c(=O)[nH]c(=O)n1C1CC1,test_scaffolds
O=C(NCc1ccc(Cn2ccnc2)cc1)N1CCc2ccccc2C1,test_scaffolds
CC(=O)c1cccc(OC(=O)C(C)Sc2nncn2C)c1,test_scaffolds
COc1cc(C)ccc1OC(=O)C(C)Sc1nncn1C,test_scaffolds
CCCCCNC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
C#CCNC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CC(C)CCNC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COc1ccccc1C(C)NC(=O)NCCc1cn2ccccc2n1,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
O=C(CNC(=O)NC(C1CC1)C1CC1)NC1CC1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)N(C)C(C)c2ccc(F)cc2)c1,test_scaffolds
C=CCN(Cc1ccccc1)C(=O)NCc1cccc(NC(C)=O)c1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)NCc1cccc(NC(C)=O)c1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)N(C)Cc2ccc(F)c(F)c2)c1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)N2CCc3ccccc3C2)c1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)N(C)Cc2ccccc2)c1,test_scaffolds
CC(Oc1cccc(C(C)C)c1)C(=O)N1CCC(C(=O)N(C)C)CC1,test_scaffolds
C#CCNC(=O)c1sc(-c2ccccc2)cc1OCC,test_scaffolds
O=C(COc1ccccc1)NCC(=O)Nc1ccccc1O,test_scaffolds
Nc1ccc(S(=O)(=O)NCC2CC=CCC2)cc1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccnc(OC)c2)cn1,test_scaffolds
COCCCNC(=O)NC1CCN(C(=O)C2CC2)CC1,test_scaffolds
CC(Sc1nncn1C)C(=O)Oc1ccc(C#N)cc1Cl,test_scaffolds
CCOCCNC(=O)Nc1ccccc1-c1cccs1,test_scaffolds
CCOCCNC(=O)N1CCN(C(C)c2ccccc2Cl)CC1,test_scaffolds
CCOCCNC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CCOCCNC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CCOCCNC(=O)N1CCN(Cc2cccc(C)c2)CC1,test_scaffolds
CCOCCNC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CCOCCNC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
CCOCCNC(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CN(CCc1ccccc1)C(=O)Nc1ccc(F)c(C(N)=O)c1,test_scaffolds
CCN(CCc1ccccc1)C(=O)Nc1ccc(F)c(C(N)=O)c1,test_scaffolds
CCOc1cc(-c2ccccc2)sc1C(=O)NC(C)C(N)=O,test_scaffolds
O=C(NCCCn1cncn1)N1CC=C(c2ccccc2)CC1,test_scaffolds
O=C(NCCCn1cncn1)N1CC=C(c2ccc(O)cc2)CC1,test_scaffolds
COc1ccc(F)cc1C(C)NC(=O)NCCCn1cncn1,test_scaffolds
COc1ccccc1C(C)N(C)C(=O)NCCCn1cncn1,test_scaffolds
O=C(NCCCn1cncn1)N1CCCC1c1ccsc1,test_scaffolds
COc1ccc(C2=CCN(C(=O)NCCCn3cncn3)CC2)cc1,test_scaffolds
CCC(=O)c1cccc(S(=O)(=O)NCC2CC=CCC2)c1,test_scaffolds
Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2nncs2)c1,test_scaffolds
CC(Oc1cccc(C(C)C)c1)C(=O)Nc1nncs1,test_scaffolds
O=C(NCCCn1cncn1)N1CCc2ccccc21,test_scaffolds
COc1ccc(CNC(=O)C2(C)CC2(Cl)Cl)c(OC)c1OC,test_scaffolds
CS(=O)(=O)NCCNC(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)N(C)Cc2ccc(F)cc2F)cc1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)NCc2ccc(Cl)cc2)cc1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)NCc2ccccc2Cl)cc1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)N(C)Cc2ccccc2)cc1,test_scaffolds
COc1ncccc1CNC(=O)NCC1(c2ccccc2)CCC1,test_scaffolds
O=C(NCc1cccnc1-n1ccnc1)NC1CCc2ccccc21,test_scaffolds
CC(NC(=O)NCC(=O)NC1CC1)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
COCCOc1ccc(CNC(=O)NC2CCCCNC2=O)cc1,test_scaffolds
Cc1cccc(N2CCN(C(=O)NC3CCCCNC3=O)CC2)c1C,test_scaffolds
CN(Cc1ccccc1C(F)(F)F)C(=O)NC1CCCCNC1=O,test_scaffolds
COCCOc1cccc(CNC(=O)NC2CCCCNC2=O)c1,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)NC1CCCCNC1=O,test_scaffolds
Cc1cccc(CNC(=O)NC2CCCCNC2=O)c1,test_scaffolds
O=C(NCCCn1cccn1)NC1CCCCNC1=O,test_scaffolds
CCn1cc(NC(=O)NC2CCCCNC2=O)cn1,test_scaffolds
O=C(NCc1ccoc1)NC1CCCCNC1=O,test_scaffolds
CC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCc1ccccn1,test_scaffolds
Cc1ccnc2nc(C(=O)Oc3ccc(C(C)(C)C)cc3)nn12,test_scaffolds
CN(Cc1ccccc1)C(=O)NC1CCCCNC1=O,test_scaffolds
O=C(Cn1ccc(C(F)(F)F)n1)N1CCc2ccccc21,test_scaffolds
COc1ccc(CN(C)C(=O)NC2CCCCNC2=O)cc1OC,test_scaffolds
Cc1sc(NC(=O)C(C)NC(N)=O)nc1-c1ccc(F)cc1,test_scaffolds
COCCN(Cc1ccccc1)C(=O)Cc1ccc(F)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c2ncc(Br)cc12,test_scaffolds
COc1ccccc1CC(=O)N(C)Cc1ccccc1C,test_scaffolds
Cc1ccccc1CN(C)C(=O)Cc1cccc(F)c1,test_scaffolds
Cc1ccccc1CN(C)C(=O)Cc1ccccc1F,test_scaffolds
Cc1ccccc1CN(C)C(=O)Cc1ccc(F)cc1,test_scaffolds
CN(C)S(=O)(=O)c1cc(C(=O)NC(C2CC2)C2CC2)ccc1F,test_scaffolds
Cc1cccc(C)c1OCC(=O)N(C)Cc1cccs1,test_scaffolds
CN(Cc1ccc(OC(F)F)cc1)C(=O)C1CC1,test_scaffolds
CN(CCc1ccccc1)C(=O)Nc1ccc(OCC(N)=O)cc1,test_scaffolds
COCC(=O)N1CCN(C(=O)NCc2ccc(C)s2)CC1,test_scaffolds
Cc1cc(CN2CCN(C(=O)NCc3ccc(C)s3)CC2)no1,test_scaffolds
COc1ccccc1CCNC(=O)c1cnc2c(cnn2C(C)C)c1,test_scaffolds
CCOC(=O)N1CCN(C(=O)NCc2ccc(C)s2)CC1,test_scaffolds
Cc1ccc(CNC(=O)N2CCc3ccccc32)s1,test_scaffolds
Cc1ccc(CNC(=O)N(C)CCc2ccccn2)s1,test_scaffolds
Cc1csc(=O)n1CCC(=O)Nc1ccc(N2CCNC2=O)cc1,test_scaffolds
Cc1ccc(CNC(=O)N2CCN(C(=O)C3CCCO3)CC2)s1,test_scaffolds
Cn1nccc1CNC(=O)NCCCN1CCCC1=O,test_scaffolds
Cc1csc(CCNC(=O)NCc2ccncc2)n1,test_scaffolds
Cc1csc(CCNC(=O)N2CCN(c3ncccn3)CC2)n1,test_scaffolds
CC(NC(=O)NCCC1=CCCCC1)C1CCCO1,test_scaffolds
COc1cccc(N2CCN(C(=O)NC(C)C3CCCO3)CC2)c1,test_scaffolds
Cc1cc(CN2CCN(C(=O)NC(C)C3CCCO3)CC2)on1,test_scaffolds
CCN(Cc1ccccc1NC(=O)NC1CCC(C)CC1)C(C)=O,test_scaffolds
CCN(Cc1ccccc1NC(=O)NC1CCCCC1C)C(C)=O,test_scaffolds
CCN(Cc1ccccc1NC(=O)NC1CC1)C(C)=O,test_scaffolds
CCN(Cc1ccccc1NC(=O)NCC1CCCO1)C(C)=O,test_scaffolds
CCN(Cc1ccccc1NC(=O)N1CCCCCC1)C(C)=O,test_scaffolds
Cc1nnnn1-c1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
NC(=O)c1cc(NC(=O)NC2CCCCC2)ccc1F,test_scaffolds
CC(C)(CNC(=O)Nc1ccc(F)c(C(N)=O)c1)c1ccccc1,test_scaffolds
NC(=O)c1cc(NC(=O)NC2CCCC(C(F)(F)F)C2)ccc1F,test_scaffolds
Cc1cccc(OCCN(C)C(=O)Nc2ccc(F)c(C(N)=O)c2)c1,test_scaffolds
CC1CCC(NC(=O)Nc2ccc(F)c(C(N)=O)c2)CC1,test_scaffolds
CC1CCCCC1NC(=O)Nc1ccc(F)c(C(N)=O)c1,test_scaffolds
NC(=O)c1cc(NC(=O)NCC2CCCO2)ccc1F,test_scaffolds
CC1CCCC(NC(=O)Nc2ccccc2SCC(N)=O)C1,test_scaffolds
CC1CCC(NC(=O)Nc2ccccc2SCC(N)=O)CC1,test_scaffolds
CC(C)CN(C(=O)Nc1ccc(OCC(N)=O)cc1)C1CC1,test_scaffolds
NC(=O)COc1ccc(NC(=O)NCCc2cccc(F)c2)cc1,test_scaffolds
NC(=O)COc1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
CC(C)(CNC(=O)Nc1ccc(OCC(N)=O)cc1)c1ccccc1,test_scaffolds
NC(=O)COc1ccc(NC(=O)NCCc2ccccc2F)cc1,test_scaffolds
NC(=O)COc1ccc(NC(=O)N2CCCC2c2cccs2)cc1,test_scaffolds
CC1CCC(NC(=O)Nc2ccc(OCC(N)=O)cc2)CC1,test_scaffolds
CC1CCCCC1NC(=O)Nc1ccc(OCC(N)=O)cc1,test_scaffolds
NC(=O)COc1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
O=C(CNC(=O)COc1ccccc1)NCc1cccs1,test_scaffolds
O=C(CCC1CCCC1)N1CCN(CC(=O)N2CCCC2)CC1,test_scaffolds
Cc1ccc(OCC(=O)NCCCN2CCCCCC2=O)cc1C,test_scaffolds
Cc1cccc(CNC(=O)N2CCN(CC(=O)NC3CC3)CC2)c1,test_scaffolds
Cc1cccc(OCC(=O)NCCCN2CCCCCC2=O)c1,test_scaffolds
CC1CN(Cc2cc(Br)cs2)CC(C)(C)O1,test_scaffolds
Cc1ccsc1CN(C)C(=O)NC1CCN(c2ncccn2)CC1,test_scaffolds
CCCc1ccc(S(=O)(=O)Nc2ccc(-n3cncn3)cc2)cc1,test_scaffolds
CS(=O)(=O)NC1CCCN(C(=O)NCCCn2cccn2)C1,test_scaffolds
CC1CC(C)CN(C(=O)NCCCn2cccn2)C1,test_scaffolds
CCOC(=O)C1CCN(C(=O)NCCCn2cccn2)CC1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)NCCCn2cccn2)C1,test_scaffolds
O=C(C1CCCN(c2cnccn2)C1)N(Cc1ccccn1)C1CC1,test_scaffolds
CSc1nnnn1-c1cccc(NC(=O)Cc2ccccc2C)c1,test_scaffolds
Cn1ccnc1C(O)(CCNC(=O)Nc1ccncc1)C(F)(F)F,test_scaffolds
Cc1ccc(F)cc1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1F,test_scaffolds
Cc1cc(F)ccc1NC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
Cc1c(NC(=O)NC2CCC(C)CC2)cccc1C(N)=O,test_scaffolds
CC(C)C(CNC(=O)Nc1ccccc1CC(N)=O)c1ccccc1,test_scaffolds
CC1CCCC(NC(=O)Nc2ccccc2CC(N)=O)C1,test_scaffolds
CC(C)CN(C(=O)Nc1ccccc1CC(N)=O)C1CC1,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)NCCc1cccc(F)c1,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
CC(C)(CNC(=O)Nc1ccccc1CC(N)=O)c1ccccc1,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)NC1CCCC(C(F)(F)F)C1,test_scaffolds
Cc1cccc(OCCN(C)C(=O)Nc2ccccc2CC(N)=O)c1,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)NCCOc1ccc(Cl)cc1,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)NCCc1ccccc1F,test_scaffolds
CC1CCCCC1NC(=O)Nc1ccccc1CC(N)=O,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)NCCc1ccc(F)cc1,test_scaffolds
Cc1cc(N2CCCC(C(=O)N3CCOCC3)C2)nc(N)n1,test_scaffolds
NC(=O)Cc1ccc(NC(=O)NCCOc2ccccc2)cc1,test_scaffolds
NC(=O)Cc1ccc(NC(=O)NCCc2ccccc2)cc1,test_scaffolds
CC1CCC(NC(=O)Nc2ccc(CC(N)=O)cc2)CC1,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccc(CC(N)=O)cc2)cc1,test_scaffolds
Cc1cc(C(N)=O)ccc1NC(=O)NCC1CCCO1,test_scaffolds
CC(Sc1nncn1C)C(=O)NCC(C)(C)c1ccccc1,test_scaffolds
COc1cccc(C(N)=O)c1OCc1coc(-c2cccc(F)c2)n1,test_scaffolds
CS(=O)(=O)c1ccc(F)c(NCC(=O)NCC2CCCCC2)c1,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)NC2CCCC(C)C2)c1,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)N(C)Cc2c(C)noc2C)c1,test_scaffolds
CC1COCCN1C(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
O=C(NC1CCN(C(=O)C2CCCCC2)CC1)N1CCOCC1,test_scaffolds
CCN(CCO)C(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)NCCc2cccc(F)c2)c1,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
CC(Sc1nncn1C)C(=O)NCC1CCOC1,test_scaffolds
O=C(NC1CCN(C(=O)C2CCCCC2)CC1)N1CCCC(O)C1,test_scaffolds
COc1ccc2ccc(OC(=O)C3CC(=O)Nc4ccccc43)cc2c1,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)NCCc2ccc(F)cc2)c1,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
Cn1cnnc1C1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)c2ccccc12,test_scaffolds
COc1ccc(S(=O)(=O)NC(C)Cn2cccn2)c2ccccc12,test_scaffolds
CC1CCN(S(=O)(=O)NCC2CCOC2)CC1,test_scaffolds
O=C1COc2cc(S(=O)(=O)NCC3CCOC3)c(Cl)cc2N1,test_scaffolds
O=S(=O)(NCC1CCN(c2ccccc2)C1)c1cccs1,test_scaffolds
CC(CNS(=O)(=O)c1cccs1)N(C)c1ccccc1,test_scaffolds
CCCCN(CC(N)=O)C(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
Cc1ccc2c(CC(=O)NCc3ccc(-n4cccn4)cc3)coc2c1,test_scaffolds
Cc1occc1C(=O)N1CCCC1C(=O)NC1CC1,test_scaffolds
O=C(NC1CC1)C1CCCN1C(=O)Cn1cncn1,test_scaffolds
CCC1CN(C(C)C(=O)c2c[nH]c3ccccc23)CCO1,test_scaffolds
COC(=O)c1ccc(NC(=O)C2CCN(c3ncccn3)CC2)cc1,test_scaffolds
CCc1nnc(NC(=O)CCCNc2ncccn2)s1,test_scaffolds
Cc1cnc(NC(=O)CCNc2ncccn2)s1,test_scaffolds
CN(CCc1ccccc1)C(=O)Nc1ccccc1CC(N)=O,test_scaffolds
CCN(C(=O)C1CCN(c2ncccn2)CC1)c1ccccc1C,test_scaffolds
CC1(C)C2CCC1(C)C(NC(=O)CCNc1ncccn1)C2,test_scaffolds
COc1ccc(S(=O)(=O)Nc2cccc(-n3cccn3)c2)cc1,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)Nc1cccc(-n2cccn2)c1,test_scaffolds
O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1ccsc1,test_scaffolds
COC(=O)CCN1CCN(Cc2cc(Cl)ccc2OC)CC1,test_scaffolds
CC(NC(=O)C1CC1)c1ccccc1NS(C)(=O)=O,test_scaffolds
Cc1cc(OC(=O)C(C)Sc2nncn2C)cc(C)c1Cl,test_scaffolds
CCCNC(=O)C(C)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CC(C)CNC(=O)C(C)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CC(C(=O)N(C(C)C)C(C)C)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
COC(=O)CCN1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
C=CCN(CC=C)C(=O)C(C)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CC(C)CCNC(=O)C(C)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
O=C(NCc1ccoc1)c1cc(-c2ccco2)on1,test_scaffolds
Cc1ccnc2nc(C(=O)NCc3ccoc3)nn12,test_scaffolds
COc1ccc(C(=O)NCc2ccoc2)cc1Br,test_scaffolds
CC(C)(C)CC(=O)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1,test_scaffolds
CC(C)COc1cccc(C(=O)NCc2ccoc2)c1,test_scaffolds
COc1ccc(OC)c(C(=O)NCc2ccoc2)c1,test_scaffolds
O=C(NCc1ccoc1)c1cc(Cl)ccc1F,test_scaffolds
Cc1cc(C)n2nc(C(=O)NCc3ccoc3)nc2n1,test_scaffolds
O=C(NCc1ccoc1)c1ccc(Cl)cc1F,test_scaffolds
CC1CN(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(C)CO1,test_scaffolds
O=C(NCc1ccoc1)c1cncc(Br)c1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(SC(F)F)cc2)C(C)CO1,test_scaffolds
O=C(NCc1ccoc1)c1cc(F)ccc1Br,test_scaffolds
COc1ccc(C(=O)NCc2ccoc2)c(OC)c1,test_scaffolds
O=C(NCc1ccoc1)c1cc(Cl)cc(Cl)c1,test_scaffolds
O=C(NCc1ccoc1)c1cc(Cl)ccc1Cl,test_scaffolds
COc1cc(OC)cc(C(=O)NCc2ccoc2)c1,test_scaffolds
COc1cccc(C(=O)NCc2ccoc2)c1OC,test_scaffolds
O=C(NCc1ccoc1)c1ccc(Cl)cc1Cl,test_scaffolds
Cc1cc(C)nc(SCC(=O)NCc2ccoc2)n1,test_scaffolds
CC1CN(Cc2cccc3ccccc23)C(C)CO1,test_scaffolds
CCOc1ccc(C(=O)NCc2ccoc2)cc1OC,test_scaffolds
COc1cc(C(=O)NCc2ccoc2)cc(Cl)c1OC,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2SC(F)F)C(C)CO1,test_scaffolds
CC1CN(CCCOc2ccc(F)cc2)C(C)CO1,test_scaffolds
COC(=O)c1ccc(OCC(O)CN2CC(C)OCC2C)cc1,test_scaffolds
CCOc1ccc(-c2noc(CN3CC(C)OCC3C)n2)cc1,test_scaffolds
CC1CN(CC(O)COc2ccc(F)cc2)C(C)CO1,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(O)CN1CC(C)OCC1C,test_scaffolds
CC1CN(CC(=O)Nc2cccc(C(=O)N(C)C)c2)C(C)CO1,test_scaffolds
O=C(NCc1ccc(OCC2CCCO2)cc1)Nc1cn[nH]c1,test_scaffolds
Cc1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)s2)c1C,test_scaffolds
COc1cccc(C(=O)NCCc2ccc(S(N)(=O)=O)s2)c1,test_scaffolds
COc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)s1,test_scaffolds
O=C(NCc1ccc(OCc2ccccc2)cc1)N1CCCC(O)C1,test_scaffolds
O=C(Cc1ccc(-n2cnnn2)cc1)Nc1ccccc1-n1cnnn1,test_scaffolds
COC(=O)c1[nH]c2ccc(C)cc2c1N1CCCC1=O,test_scaffolds
CCOc1nc2cccnc2n(Cc2cccc(OC)c2)c1=O,test_scaffolds
CCCNS(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)Cc2ccccc2F)cc1,test_scaffolds
CC1CCCN(S(=O)(=O)NCc2coc(-c3cccs3)n2)C1,test_scaffolds
O=C(Cc1nc2ncccn2n1)N(Cc1ccco1)Cc1ccco1,test_scaffolds
FC(F)(F)c1ccnc(NCc2ccc(-n3cccn3)cc2)n1,test_scaffolds
O=c1c2cc(NCc3c(F)cccc3Cl)ccc2nc2n1CCC2,test_scaffolds
CN(C)S(=O)(=O)NC1CCN(C(=O)C2CC2)CC1,test_scaffolds
O=C(NCc1ccc(-n2cncn2)cc1)c1cn(-c2ccccc2)nn1,test_scaffolds
O=C(NCc1ccc(-n2cncn2)cc1)c1ccc(=O)[nH]c1,test_scaffolds
CC1CN(S(=O)(=O)N(C)Cc2ccccc2)C(C)CO1,test_scaffolds
CC1CN(S(=O)(=O)N2CC(C)OC(C)C2)C(C)CO1,test_scaffolds
COc1ncccc1CNC(C(=O)N1CCCCC1)c1ccccc1,test_scaffolds
COC1CCCCC1OC(=O)c1csc(-c2cnn(C)c2)n1,test_scaffolds
Cn1c(=O)oc2cc(S(=O)(=O)N3CCC3c3ccccc3)ccc21,test_scaffolds
O=S(=O)(Cc1ccccc1)N1CCC1c1ccccc1,test_scaffolds
O=C(NCc1cccc(OCc2ccccn2)c1)Nc1ccncc1,test_scaffolds
CCc1cccc2c(-c3csc(CCN4CCOC4=O)n3)c[nH]c12,test_scaffolds
COc1ccc2c(=O)[nH]c(-c3cc4ccccc4o3)nc2c1OC,test_scaffolds
COc1cccc2c(=O)[nH]c(-c3ccc(F)cc3)nc12,test_scaffolds
CCCOc1ccc(N)cc1-c1nc2c(OC)cccc2c(=O)[nH]1,test_scaffolds
COc1cc2c(=O)[nH]c(-c3ccc(C)cc3)nc2c(OC)c1OC,test_scaffolds
COc1cc2c(=O)[nH]c(-c3ccccc3)nc2c(OC)c1OC,test_scaffolds
CCCCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)CCCN2,test_scaffolds
Cn1c(N)c(NC(=O)C2CCc3ccccc3C2)c(=O)n(C)c1=O,test_scaffolds
Cn1c(N)c(NC(=O)c2ccc3ccccc3c2)c(=O)n(C)c1=O,test_scaffolds
CC(=O)N1c2cc(C)ccc2N2CCn3c2c1c(=O)n(C)c3=O,test_scaffolds
Cc1ccccc1OCC(O)CN1CC(C)OCC1C,test_scaffolds
Cc1ccc(OCC(O)CN2CC(C)OCC2C)cc1,test_scaffolds
CC(=O)c1cccc(OCC(O)CN2CC(C)OCC2C)c1,test_scaffolds
CC1CN(CC(O)COc2cc(Cl)ccc2Cl)C(C)CO1,test_scaffolds
CCOc1ccc(OCC(O)CN2CC(C)OCC2C)cc1,test_scaffolds
CC(C)(C)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1F,test_scaffolds
O=C(CCOc1ccccc1F)Nc1ccc(F)cc1F,test_scaffolds
O=C(Nc1cc(F)ccc1F)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3cccc(C(F)(F)F)c3)nc2n1,test_scaffolds
Cc1ccnc2nc(C(=O)Oc3cccc(C(F)(F)F)c3)nn12,test_scaffolds
CC(=O)c1cccc(NC(=O)CCOc2ccccc2F)c1,test_scaffolds
Cc1csc(NC(=O)CCNc2ccccc2C)n1,test_scaffolds
CC(C)n1nc(C(=O)Nc2c(F)cccc2F)c2ccccc2c1=O,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3c(F)cccc3F)CC2=O)cc1,test_scaffolds
O=C(Nc1c(F)cccc1F)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
O=C(CCNC(=O)c1cccnc1)Nc1ccccn1,test_scaffolds
O=C(CCOc1ccccc1F)Nc1ccc(F)c(F)c1,test_scaffolds
O=C(CC1C=CCC1)NCCC(=O)Nc1ccccn1,test_scaffolds
CCCCc1nnc(NC(=O)c2cnc3sccn3c2=O)s1,test_scaffolds
CC(NC(=O)Cc1c(F)cccc1Cl)c1ccc(NC(N)=O)cc1,test_scaffolds
O=C(NCc1ccoc1)c1ccc(Br)cc1F,test_scaffolds
COc1cc(C(=O)NCc2ccoc2)cc(OC)c1Br,test_scaffolds
COc1c(Cl)cc(C(=O)NCc2ccoc2)cc1Cl,test_scaffolds
O=C(CCn1ccc2ccccc21)NCc1ccoc1,test_scaffolds
CS(=O)(=O)Nc1cccc(C(=O)NCc2ccoc2)c1,test_scaffolds
COC(=O)c1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
COc1ccc(Cl)cc1C(=O)NCc1ccoc1,test_scaffolds
O=C(NCc1ccoc1)c1ccc(OC(F)F)cc1,test_scaffolds
COc1ccc(Br)c(C(=O)NCc2ccoc2)c1,test_scaffolds
COc1cc(C(=O)NCc2ccoc2)cc(OC)c1C,test_scaffolds
CCOc1cc(C(=O)NCc2ccoc2)ccc1OC,test_scaffolds
O=C(NCc1ccoc1)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(NCc1ccoc1)c1ccc(C(F)(F)F)cc1,test_scaffolds
CC(C)(C)c1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
O=C(NCc1ccoc1)c1ccc(Br)cc1,test_scaffolds
CC(C)Oc1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
O=C(NCc1ccoc1)c1cccc(Cl)c1Cl,test_scaffolds
O=C(NCc1ccoc1)c1cccc(OC(F)F)c1,test_scaffolds
O=C(NCc1ccoc1)c1cccc(Br)c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
O=C(NCc1ccoc1)c1ccc(Cl)c(Cl)c1,test_scaffolds
O=C(NCc1ccoc1)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
O=C(NCc1ccoc1)c1ccc(OC(F)(F)F)cc1,test_scaffolds
O=C(NCc1ccoc1)c1cc(Cl)ccc1O,test_scaffolds
CSc1ccc(Cl)c(C(=O)NCc2ccoc2)c1,test_scaffolds
COc1ccc(C(=O)NCc2ccoc2)cc1OC,test_scaffolds
O=C(NCc1ccoc1)c1cc(Br)ccc1Cl,test_scaffolds
CC(=O)Nc1cccc(C(=O)NCc2ccoc2)c1,test_scaffolds
O=C(NCc1ccoc1)c1cc2c(s1)CCCCC2,test_scaffolds
O=C(NCc1ccoc1)c1ccc(F)cc1Cl,test_scaffolds
O=C(CCCNC(=O)c1cccs1)NCc1ccoc1,test_scaffolds
O=C(Cc1csc(-c2ccco2)n1)NCc1ccoc1,test_scaffolds
C=CCOc1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
O=C(NCc1ccoc1)c1cc(F)c(Cl)cc1Cl,test_scaffolds
O=C(NCc1ccoc1)c1ccc(F)cc1Br,test_scaffolds
O=C(NCc1ccoc1)c1ccccc1OC(F)F,test_scaffolds
O=C(NCc1ccoc1)c1cc(Br)ccc1F,test_scaffolds
CS(=O)(=O)Nc1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
O=C(NCc1ccoc1)c1ccc(SC(F)F)cc1,test_scaffolds
O=C(CC1CCCO1)Nc1cc(C(F)(F)F)c[nH]c1=O,test_scaffolds
COC(=O)CN1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
O=C(Cc1ccsc1)Nc1cc(C(F)(F)F)c[nH]c1=O,test_scaffolds
Cc1cc(C)n(CC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)n1,test_scaffolds
O=C(Cn1ccccc1=O)Nc1cc(C(F)(F)F)c[nH]c1=O,test_scaffolds
CC(C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O)n1cccn1,test_scaffolds
CC1CN(Cc2nc(-c3ccccc3Cl)no2)C(C)CO1,test_scaffolds
COc1ccc(-c2noc(CN3CC(C)OCC3C)n2)c(OC)c1,test_scaffolds
C=CCN(Cc1ccccc1)C(=O)NCc1ccc(C(=O)NC)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)N(C)Cc2ccc(F)cc2)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)N(C)Cc2ccccc2F)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)N(C)Cc2ccccc2C)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)N2CCc3ccccc3C2)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)N(C)Cc2ccccc2)cc1,test_scaffolds
CCOCc1ccc(CNC(=O)Cc2ccccc2F)cc1,test_scaffolds
CCOCc1ccc(CNC(=O)Cc2ccccc2C)cc1,test_scaffolds
CCOCc1ccc(CNC(=O)Cc2cccc(F)c2)cc1,test_scaffolds
C#CCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1,test_scaffolds
O=C(NCC(=O)N1CCCCC1)c1cc(Cl)c[nH]1,test_scaffolds
CCCc1nc(CSc2nnc(NCC)s2)cs1,test_scaffolds
NC(=O)c1cc(-c2csc(NC(=O)c3cnccn3)n2)c[nH]1,test_scaffolds
CC(C)NC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
C=CCNC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCC(CC)NC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CC(C)OCCCNC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCCC(C)NC(=O)NC1CCN(C(=O)C2CC2)CC1,test_scaffolds
CCOCCCNC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCCCCCNC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1ccccc1C(=O)Nc1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CC(C)C(C)NC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCCN(Cc1ccccc1)C(=O)c1[nH]c(C)c(C(=O)OC)c1C,test_scaffolds
COC(=O)C1(c2ccccc2)CCN(C(=O)c2ccc(C)cc2)CC1,test_scaffolds
COCC(=O)Nc1nc(-c2cc(C)c(C)cc2C)cs1,test_scaffolds
CS(=O)(=O)N1CCC(NC(=O)NC(C2CC2)C2CC2)CC1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(OC)c(Cl)c2)cs1,test_scaffolds
CCCN(Cc1ccccc1)C(=O)NCc1ccc(C(=O)NC)cc1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)N(C)Cc2ccccc2F)cc1,test_scaffolds
Cn1nccc1CNC(=O)NC(CN1CCOCC1)c1ccccc1,test_scaffolds
O=C(COc1cccc(-c2nnco2)c1)NCc1cccc(Cl)c1,test_scaffolds
O=C(COc1ccccc1Cl)NCCCN1CCCCCC1=O,test_scaffolds
Cc1ccnc(NC(=O)c2cccc(N3CCNC3=O)c2)c1,test_scaffolds
Cc1cccc(NC(=O)c2cccc(N3CCNC3=O)c2)n1,test_scaffolds
Cn1ccc(NC(=O)c2c[nH]cc2-c2ccccc2)n1,test_scaffolds
CC(C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1)n1ccnc1,test_scaffolds
CC(C(=O)N1CCc2sccc2C1)n1ccnc1,test_scaffolds
CCCOc1ccc(CNC(=O)NCc2cccc(C#N)c2)cc1,test_scaffolds
CN(Cc1ccc(F)cc1F)C(=O)c1cccc(N2CCNC2=O)c1,test_scaffolds
COC(=O)CNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CCOc1cccc(CNC(=O)N(C)Cc2cccc(C#N)c2)c1,test_scaffolds
CCOc1cccc(CNC(=O)N2CCCC2c2cc(C)no2)c1,test_scaffolds
CCOC(=O)c1csc(=NC(=O)C2CC(=O)N(CC(C)C)C2)[nH]1,test_scaffolds
CCCNC(=O)CNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CC(C)OC(=O)CCNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CC(NC(=O)c1ccc(Cl)c2cccnc12)C(N)=O,test_scaffolds
CC(C)OCCCNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
COC(=O)C1(c2ccccc2)CCN(C(=O)c2ccc(F)cc2)CC1,test_scaffolds
FC(F)(F)c1ccc(N2CCCC2)c(-n2cnnc2)c1,test_scaffolds
OCc1nnn(-c2ccccc2)c1-c1ccccn1,test_scaffolds
Cc1cccc(-n2nnc(CO)c2-c2ccccn2)c1,test_scaffolds
Cc1ccc(-n2nnc(CO)c2-c2ccccn2)cc1,test_scaffolds
OCc1nnn(-c2ccccc2F)c1-c1ccccn1,test_scaffolds
OCc1nnn(-c2cccc(F)c2)c1-c1ccccn1,test_scaffolds
OCc1nnn(-c2ccc(F)cc2)c1-c1ccccn1,test_scaffolds
O=C1CCc2cc(C(=O)COC(=O)C3(O)CCCC3)ccc2N1,test_scaffolds
c1ccc2c(-c3nc(-c4cnccn4)no3)c[nH]c2c1,test_scaffolds
c1cc(-c2noc(-c3ccc4[nH]cnc4c3)n2)ccn1,test_scaffolds
CCC1=C(C(=O)OC)C(c2cccnc2)n2nnnc2N1,test_scaffolds
CCCCCOC(=O)C1=C(C)Nc2nnnn2C1c1cccnc1,test_scaffolds
COCCOC(=O)C1=C(C)Nc2nnnn2C1c1cccnc1,test_scaffolds
CC(C)COCCCNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
O=C(NCC(F)(F)F)c1ccc(Cl)c2cccnc12,test_scaffolds
COc1cccc(CC(=O)NCc2ccc(C(=O)N(C)C)cc2)c1,test_scaffolds
COc1cc(OC)c2[nH]c(C(=O)Nc3nnc(C4CC4)s3)cc2c1,test_scaffolds
COCC(=O)N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1,test_scaffolds
O=C(NCCCn1cccn1)c1cnn2cccnc12,test_scaffolds
Cc1noc(COC(=O)C2CCN(c3ncccn3)CC2)n1,test_scaffolds
C#CCNC(=O)CCc1nc2ccccc2n1-c1ccccc1,test_scaffolds
CC(NC(=O)CCC(=O)c1ccccc1)c1ccc2c(c1)OCCO2,test_scaffolds
CCCc1nnc(NC(=O)c2ccccc2S(C)(=O)=O)s1,test_scaffolds
C=CCN(CC=C)C(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccc(C(C)C)cc3)CC2)no1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(C(C)C)cc2)CC1,test_scaffolds
CCCc1nnc(NC(=O)c2c(F)cccc2F)s1,test_scaffolds
COCC(=O)N1CCN(Cc2ccc(C(C)C)cc2)CC1,test_scaffolds
O=C1COc2ccc(C(=O)NCCCn3cccn3)cc2N1,test_scaffolds
CCCc1nnc(NC(=O)COc2cccc(C(F)(F)F)c2)s1,test_scaffolds
CCOCc1ccccc1CNC(=O)Cc1ccc(F)cc1,test_scaffolds
CCOCc1ccccc1CNC(=O)Cc1cccc(F)c1,test_scaffolds
CCCCN(CC(N)=O)C(=O)c1ccc2ccccc2n1,test_scaffolds
CCCCN(CC(N)=O)C(=O)c1ccc2cc(OC)ccc2n1,test_scaffolds
CCS(=O)(=O)NC1CCN(C(=O)C2CC2)CC1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)CN(C)S(C)(=O)=O)CC2)c1,test_scaffolds
CCCC(=O)NCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
COc1ccc(CNC(=O)CNCc2ccccc2Cl)cc1,test_scaffolds
COc1ccc(CNC(=O)CNCc2cccc(Cl)c2)cc1,test_scaffolds
Cc1nc(CN2CCN(C(=O)C3COc4ccccc4O3)CC2)no1,test_scaffolds
CC(C)CC(C)N(C)C(=O)CSc1nnnn1C1CCCC1,test_scaffolds
O=C(c1cc(Cl)c(C(=O)N2CCCC2)c(Cl)c1)N1CCCC1,test_scaffolds
Cc1ccccc1-c1nc2cc(-n3cnnc3)ccc2o1,test_scaffolds
Cc1cccc(-c2nc3cc(-n4cnnc4)ccc3o2)c1,test_scaffolds
Cc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1,test_scaffolds
Fc1ccccc1-c1nc2cc(-n3cnnc3)ccc2o1,test_scaffolds
Clc1ccccc1-c1nc2cc(-n3cnnc3)ccc2o1,test_scaffolds
Brc1ccccc1-c1nc2cc(-n3cnnc3)ccc2o1,test_scaffolds
Brc1cccc(-c2nc3cc(-n4cnnc4)ccc3o2)c1,test_scaffolds
Clc1cccc(-c2nc3cc(-n4cnnc4)ccc3o2)c1,test_scaffolds
Fc1cccc(-c2nc3cc(-n4cnnc4)ccc3o2)c1,test_scaffolds
Fc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1,test_scaffolds
Clc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1,test_scaffolds
Brc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1,test_scaffolds
c1cc(-c2nc3cc(-n4cnnc4)ccc3o2)ccn1,test_scaffolds
Fc1cc(Cl)c(-c2nc3cc(-n4cnnc4)ccc3o2)cc1F,test_scaffolds
COc1cccc(-c2nc3cc(-n4cnnc4)ccc3o2)c1,test_scaffolds
COc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1,test_scaffolds
COc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1Cl,test_scaffolds
COC(=O)C(C)Oc1cc(C)nc2c(OC)cccc12,test_scaffolds
COC(=O)C(C)Oc1cc(C)nc2c(F)cccc12,test_scaffolds
COC(=O)C(C)Oc1cc(C)nc2ccc(F)cc12,test_scaffolds
CSc1nnc2n(Cc3cccs3)c(=O)c3sccc3n12,test_scaffolds
CCOc1ccc(-c2cc3c(SC)nccn3n2)cc1,test_scaffolds
O=C(NCc1ccccc1Cn1cncn1)N1CCC1c1ccccc1,test_scaffolds
COC(=O)C(C)Oc1ccnc2c(Cl)cccc12,test_scaffolds
COC(=O)C(C)Oc1ccnc2c(C(F)(F)F)cccc12,test_scaffolds
COC(=O)C(C)Oc1ccnc2c(C)cc(Cl)cc12,test_scaffolds
COC(=O)C(C)Oc1cc(C)nc2c(F)cc(F)cc12,test_scaffolds
COC(=O)C(C)Oc1ccnc2c(F)cc(F)cc12,test_scaffolds
COC(=O)C(C)Oc1ccnc2c(C)c(Cl)ccc12,test_scaffolds
CCOC(=O)c1cnc2cc(Cl)ccc2c1N(C)C,test_scaffolds
COC(=O)COc1cc(C)nc2cc(Cl)ccc12,test_scaffolds
CCOC(=O)c1cnc2cc(Cl)ccc2c1NC,test_scaffolds
CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1N(C)C,test_scaffolds
COC(=O)COc1ccnc2c(C)c(Cl)ccc12,test_scaffolds
CCOC(=O)COc1ccnc2c(C)c(Cl)ccc12,test_scaffolds
CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1NC,test_scaffolds
CCOC(=O)c1cnc2c(C(=O)OC)cccc2c1Cl,test_scaffolds
CCOC(=O)c1cnc2c(C(=O)OC)cccc2c1N,test_scaffolds
O=C(NCc1ccc(OC2CCCC2)nc1)N1CCC(CO)CC1,test_scaffolds
CCOC(=O)c1cnc2c(C(=O)OC)cccc2c1N(C)C,test_scaffolds
CCOC(=O)c1cnc2c(C(=O)OC)cccc2c1NC,test_scaffolds
O=C(NCc1ccc(OC2CCCC2)nc1)N1CCC1,test_scaffolds
COC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)=O)cn2C)cc1,test_scaffolds
O=C(NCc1cccnc1OC1CCCC1)Nc1cn[nH]c1,test_scaffolds
O=C(NCc1cccnc1OC1CCCC1)Nc1ccccn1,test_scaffolds
NC(=O)C1CCN(C(=O)COc2ccccc2C(F)(F)F)CC1,test_scaffolds
O=C(Cc1ccc2c(c1)CCCC2)NCCCn1cccn1,test_scaffolds
O=C(NCc1ccnc(OCC(F)(F)F)c1)Nc1ccncc1,test_scaffolds
O=C(Nc1ccccc1-n1ccnc1)c1ccco1,test_scaffolds
O=C(NCCc1ccco1)c1cnn(-c2ccc(F)cc2)c1,test_scaffolds
Cc1ccc(NC(=O)Cn2cnc3c(sc4ccccc43)c2=O)cc1,test_scaffolds
COC(=O)C(C)N1CCC(C(=O)N2CC(C)OC(C)C2)CC1,test_scaffolds
COc1ccccc1CN(CCC#N)CC1CCCO1,test_scaffolds
c1cn(C2CC2)c(SCc2nc(C3CC3)no2)n1,test_scaffolds
Cc1cc(CN(C)S(=O)(=O)CCc2ccccn2)no1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N3CCC(=O)CC3)[nH]n2)cc1,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1CC1CCCCC1,test_scaffolds
C=CCNC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
C#CCSc1nnc(CSc2nc(N)cc(=O)[nH]2)o1,test_scaffolds
C=C(C)CSc1nnc(CSc2nc(N)cc(=O)[nH]2)o1,test_scaffolds
CSc1nnc(CSc2nc(C)cc(=O)[nH]2)o1,test_scaffolds
Cc1cc(=O)[nH]c(SCc2nnc(SC(C)C)o2)n1,test_scaffolds
C=CCSc1nnc(CSc2nc(C)cc(=O)[nH]2)o1,test_scaffolds
C=C(C)CSc1nnc(CSc2nc(C)cc(=O)[nH]2)o1,test_scaffolds
CSc1nnc(CSc2nc(N)cc(=O)[nH]2)o1,test_scaffolds
CCSc1nnc(CSc2nc(N)cc(=O)[nH]2)o1,test_scaffolds
CC(C)Sc1nnc(CSc2nc(N)cc(=O)[nH]2)o1,test_scaffolds
C=CCSc1nnc(CSc2nc(N)cc(=O)[nH]2)o1,test_scaffolds
O=C(Cc1ccc(-n2cnnn2)cc1)Nc1nc2ccccc2s1,test_scaffolds
O=C(Cc1ccc(-n2cnnn2)cc1)Nc1nccs1,test_scaffolds
Cc1csc(NC(=O)Cc2ccc(-n3cnnn3)cc2)n1,test_scaffolds
Cc1cc(NC(=O)NCc2ccc(OCC3CCCO3)cc2)no1,test_scaffolds
Cc1nc(NC(=O)Cc2ccc(-n3cnnn3)cc2)sc1C,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2-n2ccnc2)c(C)n1C(C)C,test_scaffolds
O=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(c2ccccc2)CC1,test_scaffolds
COC(=O)C1CC(=O)N(c2ccccc2N2CCOCC2)C1,test_scaffolds
CCOC(=O)C1CC(=O)N(c2ccccc2N2CCOCC2)C1,test_scaffolds
NC(=O)C1CC(=O)N(c2ccccc2N2CCOCC2)C1,test_scaffolds
CCOC(=O)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1,test_scaffolds
COC(=O)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1,test_scaffolds
NC(=O)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1,test_scaffolds
CC(Sc1ccc(Cl)cc1)C(=O)NCc1ccnn1C,test_scaffolds
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccnn1C,test_scaffolds
CC(Sc1ccccc1)C(=O)NCc1ccnn1C,test_scaffolds
O=C(Cc1ccccc1)Nc1cc(-n2cnnn2)ccc1Cl,test_scaffolds
COc1cccc(CC(=O)Nc2cccc(-n3cnnn3)c2)c1,test_scaffolds
COc1cccc(CC(=O)Nc2ccc(OC)c(-n3cnnn3)c2)c1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1cc(-n2cnnn2)ccc1Cl,test_scaffolds
COc1ccc(NC(=O)Cc2ccc(C)cc2)cc1-n1cnnn1,test_scaffolds
COc1ccc(NC(=O)Cc2ccccc2Cl)cc1-n1cnnn1,test_scaffolds
COc1ccc(NC(=O)Cc2ccccc2C)cc1-n1cnnn1,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)CCOc2ccc(F)cc2)cc1,test_scaffolds
Cc1ccc(CC(=O)Nc2cc(-n3cnnn3)ccc2Cl)cc1,test_scaffolds
Cc1ccccc1CC(=O)Nc1cc(-n2cnnn2)ccc1Cl,test_scaffolds
O=C(NCc1ccnc(OCc2ccccc2)c1)Nc1ccncc1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(CC(=O)N(C)C)cc1,test_scaffolds
Cc1ccoc1C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCC(CC)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COc1ncccc1CNC(=O)NCCc1nc2ccccc2s1,test_scaffolds
COc1ncccc1CNC(=O)N1CCCCCC1c1ccncc1,test_scaffolds
Cc1ccc(OCC(=O)N(C)Cc2cccs2)c(C)c1,test_scaffolds
Cc1ccc(OCC(=O)NCC(=O)Nc2ccc(F)cc2)c(C)c1,test_scaffolds
Cc1cccc(C(=O)N(CCC(=O)N2CCNCC2)C2CCCC2)c1,test_scaffolds
O=C(CCN(C(=O)c1ccc(F)cc1)C1CCCC1)N1CCNCC1,test_scaffolds
Cc1ccc(-c2nc(C)sc2CC(=O)NCC(C)C)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CCN(c2ccccc2O)CC1,test_scaffolds
Cc1ccc(C)c(OC(=O)C2CC(=O)N(Cc3ccco3)C2)c1,test_scaffolds
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Oc2cc(C)ccc2C)c1,test_scaffolds
Cc1ccc(C)c(OC(=O)C(C)NC(=O)c2ccccc2)c1,test_scaffolds
Cc1ccc(C)c(OC(=O)c2cccc(S(C)(=O)=O)c2)c1,test_scaffolds
Cc1ccc(C)c(OC(=O)c2ccc(CNC(N)=O)cc2)c1,test_scaffolds
Cc1ccc(C)c(OC(=O)c2ccc(S(C)(=O)=O)cc2)c1,test_scaffolds
Cc1ccc(C)c(OC(=O)c2nc3nc(C)cc(C)n3n2)c1,test_scaffolds
Cc1ccc(C)c(OC(=O)c2nc3nccc(C)n3n2)c1,test_scaffolds
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Oc2ccc(C)c(C)c2)c1,test_scaffolds
Cc1ccc(OC(=O)C(C)NC(=O)c2ccccc2)cc1C,test_scaffolds
Cc1ccc(OC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1C,test_scaffolds
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Oc2cc(C)cc(C)c2)c1,test_scaffolds
Cc1cc(C)cc(OC(=O)c2ccc(CNC(N)=O)cc2)c1,test_scaffolds
CCc1ccccc1OC(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1,test_scaffolds
Cc1c(C(=O)NCCN2CCOCC2)oc2c(Cl)cccc12,test_scaffolds
O=C(CSc1nc2ccccc2o1)NCCN1CCOCC1,test_scaffolds
CC(NC(=O)Nc1ccccc1)C(=O)NCCN1CCOCC1,test_scaffolds
O=C(Cc1cccc(C(F)(F)F)c1)NCCN1CCOCC1,test_scaffolds
COc1cc(NC(=O)C2CC2C)c(C(=O)NC2CCCC2)cc1OC,test_scaffolds
O=C(Nc1nnc(C2CC2)s1)N1CCCCCC1c1ccncc1,test_scaffolds
CC(CN1CCOCC1)NC(=O)Nc1cccc2cccnc12,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)Nc2cccc3cccnc23)cc1,test_scaffolds
CCCc1nnc(NC(=O)N(C)Cc2csc3ccccc23)s1,test_scaffolds
CCCc1nnc(NC(=O)NC(C)CN2CCOCC2)s1,test_scaffolds
CN(CC(=O)NCc1ccc2c(c1)OCO2)c1ncnc2[nH]cnc12,test_scaffolds
COc1ccc(CNC(=O)CN(C)c2ncnc3[nH]cnc23)cn1,test_scaffolds
CN(CC(=O)Nc1ccc2c(c1)CCC2)c1ncnc2[nH]cnc12,test_scaffolds
CCn1cc(NC(=O)NC(C)CN2CCOCC2)cn1,test_scaffolds
CCc1ccc(CNC(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)s1,test_scaffolds
Cc1cc(OCC(=O)N2CCc3ccccc32)nc2c1c(C)nn2C,test_scaffolds
O=C(OCCn1c(=O)oc2ccccc21)C1CCCc2ccccc21,test_scaffolds
CCOC(=O)COc1cc(C)c2c(C)nn(-c3ccccc3)c2n1,test_scaffolds
Cc1cc(OCc2ccc3nonc3c2)nc2c1c(C)nn2C,test_scaffolds
Cc1cc(Br)cc(C)c1NC(=O)C1COCCO1,test_scaffolds
O=C(NCc1cccnc1Oc1cccc(F)c1)Nc1nccs1,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)NCc3ccco3)ccc21,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc21,test_scaffolds
CCn1c(=O)oc2cc(NC(=O)c3ccc(C)cc3)ccc21,test_scaffolds
CCn1c(=O)oc2cc(NC(=O)c3ccccc3)ccc21,test_scaffolds
CCn1c(=O)oc2cc(NC(=O)c3ccccc3OC)ccc21,test_scaffolds
CCn1c(=O)oc2cc(NC(=O)c3cccc(C)c3)ccc21,test_scaffolds
CCn1c(=O)oc2cc(NC(=O)c3ccccc3C)ccc21,test_scaffolds
CCOc1ccccc1C(=O)Nc1ccc2c(c1)oc(=O)n2CC,test_scaffolds
CCn1c(=O)oc2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc21,test_scaffolds
CCn1c(=O)oc2cc(NC(=O)c3ccc(OC)cc3)ccc21,test_scaffolds
CCn1c(=O)oc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc21,test_scaffolds
CCn1c(=O)oc2cc(NC(=O)c3ccc(OC)c(OC)c3)ccc21,test_scaffolds
CCn1c(=O)oc2cc(NC(=O)c3cccc(OC)c3)ccc21,test_scaffolds
CCn1c(=O)oc2cc(NC(=O)c3c(OC)cccc3OC)ccc21,test_scaffolds
CCn1c(=O)oc2cc(NC(=O)c3cccc(Cl)c3)ccc21,test_scaffolds
CCn1c(=O)oc2cc(NC(=O)c3ccc(Cl)cc3)ccc21,test_scaffolds
CCCn1c(=O)oc2cc(NC(=O)c3ccc(C)cc3)ccc21,test_scaffolds
CCCn1c(=O)oc2cc(NC(=O)c3ccccc3)ccc21,test_scaffolds
CCCn1c(=O)oc2cc(NC(=O)c3cccc(F)c3)ccc21,test_scaffolds
CCCn1c(=O)oc2cc(NC(=O)c3cccc(C)c3)ccc21,test_scaffolds
CCCn1c(=O)oc2cc(NC(=O)c3ccccc3C)ccc21,test_scaffolds
CCCn1c(=O)oc2cc(NC(=O)c3ccc(OC)cc3)ccc21,test_scaffolds
CCCn1c(=O)oc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc21,test_scaffolds
CCCn1c(=O)oc2cc(NC(=O)c3cccc(OC)c3)ccc21,test_scaffolds
CCCn1c(=O)oc2cc(NC(=O)c3ccc(F)cc3)ccc21,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)c3ccc(Br)cc3)ccc21,test_scaffolds
Cc1ccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C(C)C)cc1,test_scaffolds
CC(C)n1c(=O)oc2cc(NC(=O)c3ccccc3)ccc21,test_scaffolds
CC(C)n1c(=O)oc2cc(NC(=O)c3cccc(F)c3)ccc21,test_scaffolds
COc1ccccc1C(=O)Nc1ccc2c(c1)oc(=O)n2C(C)C,test_scaffolds
Cc1cccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C(C)C)c1,test_scaffolds
Cc1ccccc1C(=O)Nc1ccc2c(c1)oc(=O)n2C(C)C,test_scaffolds
COc1ccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C(C)C)cc1,test_scaffolds
CC(C)n1c(=O)oc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc21,test_scaffolds
CC(C)n1c(=O)oc2cc(NC(=O)c3ccccc3Cl)ccc21,test_scaffolds
COc1cccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C(C)C)c1,test_scaffolds
CC(C)n1c(=O)oc2cc(NC(=O)c3ccc(F)cc3)ccc21,test_scaffolds
CC(C)n1c(=O)oc2cc(NC(=O)c3cccc(Cl)c3)ccc21,test_scaffolds
CC(C)n1c(=O)oc2cc(NC(=O)c3ccccc3F)ccc21,test_scaffolds
CC(C)n1c(=O)oc2cc(NC(=O)c3c(F)cccc3F)ccc21,test_scaffolds
CC(C)n1c(=O)oc2cc(NC(=O)C3CCC3)ccc21,test_scaffolds
CC(C)c1noc(-c2ccccc2OCC(=O)NCC2CCCO2)n1,test_scaffolds
Cc1cc(NC(=O)c2ccc(-c3ccccc3)nc2C)n(C)n1,test_scaffolds
Cc1cc(NC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)n(C)n1,test_scaffolds
Cc1cc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)n(C)n1,test_scaffolds
CCn1c(=O)n(CC(=O)Nc2cc(C)nn2C)c2ccccc21,test_scaffolds
Cc1cc(NC(=O)Cc2csc(-c3ccccn3)n2)n(C)n1,test_scaffolds
COc1ccc(CC(=O)NC2CCCc3c2cnn3C)cc1OC,test_scaffolds
COc1ccc(CCC(=O)NC2CCCc3c2cnn3C)cc1,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)Cc1cccc(F)c1,test_scaffolds
Cc1ccccc1COc1ccccc1C1CC(=O)Nc2[nH]nc(C)c21,test_scaffolds
CCCNC(=O)COc1cc(C)c2c(C)nn(-c3ccccc3)c2n1,test_scaffolds
Cc1cc(OCC(=O)NC(C)C)nc2c1c(C)nn2-c1ccccc1,test_scaffolds
O=C(c1c(F)cccc1F)N1CCCC1c1ccccc1F,test_scaffolds
O=C(c1c(F)cccc1F)N1CCCC1c1cccc(F)c1,test_scaffolds
O=C(c1c(F)cccc1F)N1CCCC1c1ccc(F)cc1,test_scaffolds
O=C(CCC1Cc2ccccc2NC1=O)NCCNc1cnccn1,test_scaffolds
Cc1cccc(OCC(=O)Nc2ccc(-c3nc(C)no3)cc2)c1,test_scaffolds
Cc1ccc(OCC(=O)Nc2ccc(-c3nc(C)no3)cc2)cc1,test_scaffolds
O=C(NCc1cccc(Cn2ccnc2)c1)Nc1ccccn1,test_scaffolds
CC1CN(C(=O)NCc2cccc(Cn3ccnc3)c2)CC(C)O1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)C2COCCO2)c1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
CN1CCc2nc(NC(=O)c3c[nH]c4ccccc4c3=O)sc2C1,test_scaffolds
O=C(COc1ccc(C(F)(F)F)cc1)Nc1nncs1,test_scaffolds
Cc1ccccc1CCNC(=O)CSc1nnc(N)n1C,test_scaffolds
COc1ccc(CCNC(=O)CSc2nnc(N)n2C)cc1,test_scaffolds
Cc1nnc(SCc2cc(F)cc3cccnc23)n1N,test_scaffolds
Cc1nc(NC(=O)COc2ccc(Cl)c3cccnc23)sc1C,test_scaffolds
COCc1ccccc1NC(=O)NCCOc1cccc(F)c1,test_scaffolds
COCc1ccccc1NC(=O)NC(C)c1ccc2c(c1)OCCO2,test_scaffolds
COCc1ccccc1NC(=O)NC1CCCC(C)C1,test_scaffolds
COCc1ccccc1NC(=O)N(CC(C)C)C1CC1,test_scaffolds
COCc1ccccc1NC(=O)NCCc1cccc(F)c1,test_scaffolds
COCc1ccccc1NC(=O)N(C)C1CCC(C)CC1,test_scaffolds
COCc1ccccc1NC(=O)NCCOc1ccc(C)cc1,test_scaffolds
COCc1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
COCc1ccccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
COCc1ccccc1NC(=O)Nc1c(C)nn(C)c1C,test_scaffolds
COCc1ccccc1NC(=O)NCCc1ccccc1F,test_scaffolds
COCc1ccccc1NC(=O)NC1CCCCC1C,test_scaffolds
COCc1ccccc1NC(=O)NCCc1ccc(F)cc1,test_scaffolds
COCc1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
N#Cc1cc(NC(=O)NC2CC2)ccc1OCC(F)(F)F,test_scaffolds
N#Cc1cc(NC(=O)NCC2CCCO2)ccc1OCC(F)(F)F,test_scaffolds
CN(CCNS(=O)(=O)c1cnn(C)c1)c1ccccc1,test_scaffolds
Cn1cc(S(=O)(=O)N2CCCC2C(N)=O)cn1,test_scaffolds
CCN(CCNS(=O)(=O)c1cnn(C)c1)c1ccccc1C,test_scaffolds
CC1CCCCC1OCCN1CCN(c2ncccn2)CC1,test_scaffolds
O=C(NCc1ccsc1)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
CCN1CC(C(=O)Nc2ncc(Cc3ccccc3F)s2)CC1=O,test_scaffolds
COCCN(Cc1ccccc1)C(=O)NCc1cccc(C#N)c1,test_scaffolds
COC(=O)c1ccc(CN(C)C(=O)NCc2cccc(C#N)c2)cc1,test_scaffolds
CN(Cc1ccc(F)c(F)c1)C(=O)NCc1cccc(C#N)c1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)NCc1cccc(C#N)c1,test_scaffolds
CN(Cc1ccccc1F)C(=O)NCc1cccc(C#N)c1,test_scaffolds
CC(=O)N(C)CC(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
O=C1CCCN1Cc1cccc(C(=O)N(Cc2ccncc2)C2CC2)c1,test_scaffolds
Cc1cc(C(=O)N(Cc2ccncc2)C2CC2)c(C)n1Cc1ccco1,test_scaffolds
O=C(CCCc1c[nH]c2ccccc12)N(Cc1ccncc1)C1CC1,test_scaffolds
Cc1nc(C)c(C(=O)N(Cc2ccncc2)C2CC2)s1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(C)C)CC2)c(C)n1Cc1ccccc1,test_scaffolds
CCc1ccccc1N1CC(C(=O)N(C)Cc2ccncc2)CC1=O,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)NCc1ccc(C#N)cc1,test_scaffolds
CN(Cc1ccncc1)C(=O)CC12CC3CC(CC(C3)C1)C2,test_scaffolds
CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC(C(N)=O)CC2)c1C,test_scaffolds
CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC(C)CC2)c1C,test_scaffolds
CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCCC2)c1C,test_scaffolds
CN(Cc1ccncc1)C(=O)C1CC(=O)N(c2ccccc2Cl)C1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(C#N)cc2)cc1O,test_scaffolds
Cc1ccc(N2CC(C(=O)N(C)Cc3ccncc3)CC2=O)cc1,test_scaffolds
CC(NC(=O)c1ccccc1)C(=O)N(C)Cc1ccncc1,test_scaffolds
CCOC(=O)c1c(C)c(CCC(=O)N2CCC(C)CC2)c(C)n1C,test_scaffolds
CCOC(=O)c1c(C)c(CCC(=O)N2CCCCC2)c(C)n1C,test_scaffolds
CN(Cc1ccccc1F)C(=O)NCc1ccc(C#N)cc1,test_scaffolds
O=C(CCc1ccsc1)NCC(C1CCOC1)N1CCOCC1,test_scaffolds
O=C(CCc1ccccc1)NCC(C1CCOC1)N1CCOCC1,test_scaffolds
O=C(NCC(C1CCOC1)N1CCOCC1)c1cc2ccccc2o1,test_scaffolds
Cc1nc(C)c(C(=O)NCC(C2CCOC2)N2CCOCC2)s1,test_scaffolds
CC(CC(=O)NCC(C1CCOC1)N1CCOCC1)c1ccccc1,test_scaffolds
O=C(c1ccccc1Cl)N1CCCN(C(=O)C2CCCC2)CC1,test_scaffolds
O=C(Cn1cnc2c(sc3ncccc32)c1=O)N1CCCCCC1,test_scaffolds
CN(CC(=O)N(C)Cc1ccc(F)cc1)Cc1ccc(C#N)cc1,test_scaffolds
Cc1noc(C)c1CN(C)Cc1nc(Cc2ccccc2)no1,test_scaffolds
COc1ccc(-c2nc(C(=O)N(C)C3CC3)cs2)cc1,test_scaffolds
CN(C(=O)CCn1c(=O)oc2cc(Cl)ccc21)C1CC1,test_scaffolds
CN(C(=O)Cn1cnc2c(cnn2C)c1=O)C1CC1,test_scaffolds
CN(C(=O)CNC(=O)c1ccc2c(c1)OCO2)C1CC1,test_scaffolds
Cc1ccc(-c2nc(C(=O)N(C)C3CC3)cs2)cc1,test_scaffolds
CN(C(=O)CCn1c(=O)oc2ccccc21)C1CC1,test_scaffolds
CC(=O)c1ccc(NC(=O)N(CC(C)C)C2CC2)cc1,test_scaffolds
O=C(Nc1ccc(NC(=O)N2CCCC2)cc1)C1CCCO1,test_scaffolds
CCOCc1ccccc1CNC(=O)NCc1ccc(C)cc1,test_scaffolds
Cc1cc(C(C)NC(=O)Nc2cccnc2)c(C)s1,test_scaffolds
COC(=O)c1cc(CNC(=O)Nc2cccc3ccccc23)oc1C,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)NCc1ccccc1F,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(C(=O)Nc1ccccc1)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(C(=O)Nc1ccccc1C)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(C(=O)Nc1cccc(C)c1)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(C(=O)Nc1ccc(C)cc1)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(C(=O)Nc1ccccc1F)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(C(=O)Nc1cccc(F)c1)CC(=O)N2,test_scaffolds
CSc1nc2c(c(=O)[nH]1)C(C(=O)Nc1ccc(F)cc1)CC(=O)N2,test_scaffolds
O=C(NC1CCC2(CC1)OCCO2)N(Cc1ccccc1)C1CC1,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)c1cc2ccccc2s1,test_scaffolds
O=C(Nc1nnc(C2CC2)s1)NC1CCC2(CC1)OCCO2,test_scaffolds
Cc1nc2ccc(NC(=O)NC3CCC4(CC3)OCCO4)cc2s1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCCO2,test_scaffolds
C=CCNC(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccc1,test_scaffolds
CNC(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(C)c1,test_scaffolds
CNC(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1,test_scaffolds
CNC(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1,test_scaffolds
CNC(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1,test_scaffolds
CCNC(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1,test_scaffolds
CCN(CC1CCOC1)C(=O)NCc1cccnc1-n1cccn1,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cc1ccc(F)cc1,test_scaffolds
Cc1ccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2)cc1F,test_scaffolds
CCN(CC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1,test_scaffolds
N#Cc1ccc(NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
N#Cc1ccc(NCC(=O)NCC2CCCO2)cc1,test_scaffolds
Cc1ccc(C)c(SCC(=O)N=c2[nH]nc3ccccn23)c1,test_scaffolds
CC(=O)Nc1cccc(C(=O)NCC(C)N2CCc3ccccc32)c1,test_scaffolds
Cc1nc(-c2ccc(CC(=O)OCC(N)=O)cc2)cs1,test_scaffolds
Cc1cccc(NC(=O)Cn2c(-c3ccccn3)nc3ccccc32)n1,test_scaffolds
Cc1ccnc(NC(=O)Cn2c(-c3ccccn3)nc3ccccc32)c1,test_scaffolds
O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccccn1,test_scaffolds
Cc1cccnc1NC(=O)Cn1c(-c2ccccn2)nc2ccccc21,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccccc3C)on2)cc1,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3nncs3)no2)cc1OC,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3ccccc3)no2)cc1OC,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3nnc(C)s3)no2)cc1OC,test_scaffolds
CC(C)COC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3ccccc3F)no2)cc1OC,test_scaffolds
COCCCN1Cc2nc(N(C)C)ncc2C1=O,test_scaffolds
CN(C)c1ncc2c(n1)CN(Cc1ccc(F)cc1)C2=O,test_scaffolds
CC1CCCCN1c1ncc2c(n1)CN(Cc1cccnc1)C2=O,test_scaffolds
CNc1ncc2c(n1)CN(CCc1ccc3c(c1)OCO3)C2=O,test_scaffolds
CN(C)c1ncc2c(n1)CN(CCc1ccc3c(c1)OCO3)C2=O,test_scaffolds
CNc1ncc2c(n1)CN(c1cccc(C)c1)C2=O,test_scaffolds
Nc1ncc2c(n1)CN(CCc1ccc3c(c1)OCO3)C2=O,test_scaffolds
COc1ccc(C(C)N2Cc3nc(N)ncc3C2=O)cc1,test_scaffolds
COc1ccc(CN2Cc3nc(N)ncc3C2=O)cc1,test_scaffolds
CCCCc1noc(C2CCCCN2C(=O)C2CCCO2)n1,test_scaffolds
Cc1nn(C(C)C)c2cnn(CC(=O)NCC(=O)N3CCCCC3)c12,test_scaffolds
CCc1noc(C2CCN(C(=O)Cc3ccccc3)CC2)n1,test_scaffolds
CCc1noc(C2CCN(C(=O)C3CC3c3ccccc3)CC2)n1,test_scaffolds
CCc1noc(C2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1,test_scaffolds
CCc1noc(C2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)n1,test_scaffolds
CCc1noc(C2CCN(C(=O)C(CC)c3ccccc3)CC2)n1,test_scaffolds
CCc1noc(C2CCN(C(=O)CCCc3ccccc3)CC2)n1,test_scaffolds
COc1ccc(CN2Cc3nc(N)ncc3C2=O)cc1OC,test_scaffolds
Nc1ncc2c(n1)CN(Cc1cccc(C(F)(F)F)c1)C2=O,test_scaffolds
Cc1nn(C)c2cnn(CCCNC(=O)c3ccccc3)c12,test_scaffolds
Cc1ccc2nnc(C(=O)N3CCCCC3)cc2c1,test_scaffolds
Cc1cc(C)n(Cc2cccc(Nc3ncnc4[nH]c(C)nc34)c2)n1,test_scaffolds
Cc1nc2c(Nc3cccc(Cn4cccn4)c3)ncnc2[nH]1,test_scaffolds
CCn1nc(C)c(Nc2ncnc3[nH]c(C)nc23)c1C,test_scaffolds
Cc1nc2c(Nc3cccc4cccnc34)ncnc2[nH]1,test_scaffolds
CC(c1ccccc1)N1Cc2nc(N(C)C)ncc2C1=O,test_scaffolds
O=C1c2cnc(N3CCOCC3)nc2CN1CCc1ccccc1,test_scaffolds
CNc1ncc2c(n1)CN(c1ccc(F)cc1)C2=O,test_scaffolds
CCOc1ccc(N2Cc3nc(NC)ncc3C2=O)cc1,test_scaffolds
CC(C)c1ccc(C(C)N2Cc3nc(N)ncc3C2=O)cc1,test_scaffolds
O=C1c2cnc(N3CCCC3)nc2CN1C1CCCC1,test_scaffolds
CCOC(=O)c1cnc(C)nc1CN1CCOCC1,test_scaffolds
N#Cc1c(N2CCN(c3ccccc3)CC2)nsc1-c1cccnc1,test_scaffolds
N#Cc1c(N2CCCCC2)nsc1-c1cccnc1,test_scaffolds
Cn1nc(C(=O)Nc2cccc(C#N)c2)cc1NC(=O)c1ccccc1,test_scaffolds
CC1(C)Oc2cc(NC(=O)Nc3ccccc3)ccc2NC1=O,test_scaffolds
CC1(C)Oc2cc(NC(=O)c3cccs3)ccc2NC1=O,test_scaffolds
COc1ccc(NC(=O)Nc2ccc3c(c2)OC(C)(C)C(=O)N3)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc3c(c2)OC(C)(C)C(=O)N3)s1,test_scaffolds
CC1(C)Oc2ccc(NC(=O)CCc3ccccc3)cc2NC1=O,test_scaffolds
CC1(C)Oc2ccc(NC(=O)CCC3CCCC3)cc2NC1=O,test_scaffolds
Cc1cnc(NC(=O)c2cc(NC(=O)c3ccccc3)n(C)n2)s1,test_scaffolds
CC1(C)Oc2cc(NC(=O)c3ccccn3)ccc2NC1=O,test_scaffolds
CC1(C)Oc2ccc(NS(=O)(=O)c3cccs3)cc2NC1=O,test_scaffolds
CC1(C)Oc2cc(S(=O)(=O)NCC3CCCO3)ccc2NC1=O,test_scaffolds
COc1cccc(CN2Cc3nc(N)ncc3C2=O)c1,test_scaffolds
O=C1c2cnc(N3CCOCC3)nc2CN1CCc1ccc(F)cc1,test_scaffolds
Cc1ccc(CCN2Cc3nc(N4CCOCC4)ncc3C2=O)cc1,test_scaffolds
O=C1c2cnc(N3CCOCC3)nc2CN1CCc1ccccc1F,test_scaffolds
CNc1ncc2c(n1)CN(c1ccc(C)cc1)C2=O,test_scaffolds
CNc1ncc2c(n1)CN(c1cccc(F)c1)C2=O,test_scaffolds
Cn1nc(C(=O)Nc2nccs2)cc1NC(=O)c1ccccc1,test_scaffolds
Cn1nc(C(=O)NCC2CCCC2)cc1NC(=O)c1ccco1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)c2cc(NC(=O)C(C)C)n(C)n2)n1,test_scaffolds
CC(C)C(=O)Nc1cc(C(=O)NCCCn2cccn2)nn1C,test_scaffolds
CC(C)C(=O)Nc1cc(C(=O)NCc2ccco2)nn1C,test_scaffolds
CC(C)C(=O)Nc1cc(C(=O)N2CCc3ccccc3C2)nn1C,test_scaffolds
Cc1nn(C)c(C)c1CNC(=O)c1cc(NC(=O)C2CC2)n(C)n1,test_scaffolds
Cc1nn(C)c(C)c1CN(C)C(=O)c1cc(NC(=O)C2CC2)n(C)n1,test_scaffolds
Cc1c(CNC(=O)c2cc(NC(=O)C3CC3)n(C)n2)cnn1C,test_scaffolds
Cc1ccc(CCNC(=O)c2cc(NC(=O)C3CC3)n(C)n2)cc1,test_scaffolds
Cn1nc(C(=O)N2CCc3ccccc3C2)cc1NC(=O)C1CC1,test_scaffolds
Cn1nc(C(=O)NCCc2ccccc2)cc1NC(=O)C1CC1,test_scaffolds
COc1cccc(NC(=O)Nc2ccc3c(c2)OC(C)(C)C(=O)N3)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2ccc3c(c2)OC(C)(C)C(=O)N3)cc1,test_scaffolds
CC1CCCN(C(=O)NCc2cccnc2-n2cncn2)C1,test_scaffolds
CC1CC(C)CN(C(=O)NCc2cccnc2-n2cncn2)C1,test_scaffolds
CC1CCN(C(=O)NCc2cccnc2-n2cncn2)CC1,test_scaffolds
CC1CCCCN1C(=O)NCc1cccnc1-n1cncn1,test_scaffolds
CCC1CCCCN1C(=O)NCc1cccnc1-n1cncn1,test_scaffolds
Cc1nccn1-c1cc(CNC(=O)NC(C)C2CCCO2)ccn1,test_scaffolds
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
Cc1nccn1Cc1cccc(CNC(=O)N2CCOCC2C)c1,test_scaffolds
Cc1nccn1Cc1cccc(CNC(=O)N2CCOCC2)c1,test_scaffolds
Cc1nccn1Cc1cccc(CNC(=O)Nc2ccccn2)c1,test_scaffolds
COc1ccc2nc(NC(=O)CCC3CCCO3)sc2c1,test_scaffolds
CCCCCNC(=O)Cc1ccc(-c2csc(C)n2)cc1,test_scaffolds
O=C(Oc1ccc2c(c1)OCO2)c1cn(-c2ccccc2)nn1,test_scaffolds
Cc1nc2ccccc2c(=O)n1CCCC(=O)N1CCCC(C)C1,test_scaffolds
Cc1nc(-c2ccc(CC(=O)NC(C)(C)C)cc2)cs1,test_scaffolds
CCCCNC(=O)Cc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1,test_scaffolds
O=C(CC1CCCO1)NC(COc1ccccc1F)c1ccccc1,test_scaffolds
Cc1cc(C)n(-c2ccc(CNC(=O)N3CC(C)OC(C)C3)cn2)n1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3c(F)cccc3F)CC2=O)c(F)c1,test_scaffolds
Cc1nc(-c2ccc(CC(=O)NCC(C)C)cc2)cs1,test_scaffolds
O=C(Oc1cccc(NC(=O)C2CC2)c1)c1ccco1,test_scaffolds
Cc1ccoc1C(=O)Oc1cccc(NC(=O)C2CC2)c1,test_scaffolds
CC1CCCCN1C(=O)c1ccc(NC(=O)c2ccncc2)cc1,test_scaffolds
O=C(CCC1CCCO1)Nc1nc2ccc(Cl)cc2s1,test_scaffolds
CN(CC(=O)Nc1nc(-c2ccc(F)cc2)cs1)S(C)(=O)=O,test_scaffolds
CC(=O)Nc1ccc(OC(=O)CCOc2ccccc2Cl)cc1,test_scaffolds
COCc1ccccc1C(=O)Oc1ccc(NC(C)=O)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1,test_scaffolds
O=C(Nc1cccc(OC(=O)C2CC2)c1)c1ccccc1,test_scaffolds
O=C(NCc1ccc(COCc2ccccc2)cc1)N1CCOCC1,test_scaffolds
Cc1ccc(CC(=O)Nc2cccc(-n3cnnn3)c2C)cc1,test_scaffolds
Cc1c(NC(=O)Cc2ccc(F)cc2)cccc1-n1cnnn1,test_scaffolds
Cc1c(NC(=O)Cc2ccccc2Cl)cccc1-n1cnnn1,test_scaffolds
Cc1ccccc1CC(=O)Nc1cccc(-n2cnnn2)c1C,test_scaffolds
CN1CC(C(=O)N2CCCC2c2nc3ccccc3s2)CC1=O,test_scaffolds
CCN1CC(C(=O)N2CCCC2c2nc3ccccc3s2)CC1=O,test_scaffolds
O=C(C1CC1)N1CCC(NS(=O)(=O)c2ccc(Cl)cc2)CC1,test_scaffolds
CN(CC(=O)Nc1cccc(-n2cnnn2)c1)C(=O)c1cccs1,test_scaffolds
Cc1ccccc1C(C)NC(=O)C1CCCN(C(=O)C(C)C)C1,test_scaffolds
CN(CC(=O)Nc1cccc2cccnc12)S(C)(=O)=O,test_scaffolds
CCNC(=O)c1cccc(NC(=O)CCOc2c(C)cccc2C)c1,test_scaffolds
O=C(CCC1CCCO1)NCc1nc2ccccc2s1,test_scaffolds
CCN1CC(C(=O)N2CCCC2c2ccc3c(c2)OCCO3)CC1=O,test_scaffolds
CN1CC(C(=O)N2CCCC2c2ccc3c(c2)OCCO3)CC1=O,test_scaffolds
O=C(CCC1CCCO1)N1CCC(C(=O)N2CCCCC2)CC1,test_scaffolds
CN1CC(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)CC1=O,test_scaffolds
CN1CC(C(=O)NCCCN2CCCCCC2=O)CC1=O,test_scaffolds
O=C(NCc1ccccc1COCc1ccccc1)N1CCOCC1,test_scaffolds
COCc1cccc(CNC(=O)N(C)Cc2cccc(C#N)c2)c1,test_scaffolds
COCc1cccc(CNC(=O)N(C)Cc2ccc(OC)cc2)c1,test_scaffolds
COCc1cccc(CNC(=O)N2CCc3ccccc3C2)c1,test_scaffolds
CC(C)C(=O)N1CCCC(C(=O)N(C)C2CCCc3ccccc32)C1,test_scaffolds
CN(CC(=O)Nc1ccc2ccccc2n1)S(C)(=O)=O,test_scaffolds
COCc1ccccc1C(=O)NC1CCOc2ccccc21,test_scaffolds
CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)CCC1CCCO1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)N(C)CC(=O)NC(C)C)cs2)o1,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3ccc(N(C)C)nc3)CC2)no1,test_scaffolds
Cc1cc(CN2CCN(C(=O)C3CC(=O)N(C)C3)CC2)no1,test_scaffolds
NC(=O)c1ccccc1NC(=O)CCOc1ccccc1Cl,test_scaffolds
Cc1cccc(C)c1OCCC(=O)Nc1ccccc1C(N)=O,test_scaffolds
O=C(CN1CCN(Cc2cccc(Cl)c2)CC1)NCC(F)(F)F,test_scaffolds
CC(C)(C)NC(=O)CN1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CN(C)C(=O)CN1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CN(C)C(=O)CN1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
CCNC(=O)CN1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
O=C(CN1CCN(CCOc2ccccc2)CC1)N1CCOCC1,test_scaffolds
CN(C)c1ccc(C(=O)OCc2ccc(-n3cccn3)cc2)cn1,test_scaffolds
CN1CC(C(=O)NCc2ccc(N3CCCC3=O)cc2)CC1=O,test_scaffolds
NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1,test_scaffolds
CN(C)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1,test_scaffolds
CN1CC(C(=O)NC2CCSc3ccc(F)cc32)CC1=O,test_scaffolds
O=C1CC(C(=O)N2CCN(Cc3ccccn3)CC2)CN1CC1CC1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)NC(C)C(N)=O)cs2)o1,test_scaffolds
COc1ccccc1C(NC(=O)CCC1CCCO1)c1nccn1C,test_scaffolds
CC(C)N1CC(C(=O)N2CCCC2c2nc3ccccc3[nH]2)CC1=O,test_scaffolds
CCOCc1ccccc1CNC(=O)N1CCCC1c1cc(C)no1,test_scaffolds
Cc1nc(-c2ccc(CC(=O)Nc3nncs3)cc2)cs1,test_scaffolds
CC(C)NS(=O)(=O)c1cc(C(=O)Nc2nncs2)ccc1F,test_scaffolds
CC(C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2nncs2)c1,test_scaffolds
CN(CC(=O)Nc1ccccc1-c1cccs1)S(C)(=O)=O,test_scaffolds
CCCOc1ccc(CNC(=O)Cn2nc3ccccn3c2=O)cc1,test_scaffolds
CN1CC(C(=O)NC(c2ccccc2)C2CC2)CC1=O,test_scaffolds
O=C(CCC1CCCO1)Nc1nc2ccccc2nc1N1CCCC1,test_scaffolds
O=C(NC1CCC2(CC1)OCCO2)c1cnc(-c2ccccc2)s1,test_scaffolds
Cc1cc(C(=O)NC2CCC3(CC2)OCCO3)no1,test_scaffolds
O=C(COc1cccc(Cl)c1)NC1CCC2(CC1)OCCO2,test_scaffolds
CC(C)C(=O)Nc1ccc(C(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)C3CC(=O)N(CC4CC4)C3)cc12,test_scaffolds
O=C(COc1ccc(F)cc1Cl)NC1CCC2(CC1)OCCO2,test_scaffolds
CC(Oc1ccccc1)C(=O)NC1CCC2(CC1)OCCO2,test_scaffolds
O=C(NC1CCC2(CC1)OCCO2)c1ccc(Cl)c2cccnc12,test_scaffolds
CN1CC(C(=O)NCCc2cnn(-c3ccccc3)c2)CC1=O,test_scaffolds
Cc1nc(-c2ccc(CC(=O)Nc3cccc4cn[nH]c34)cc2)cs1,test_scaffolds
COC(=O)C1(NC(=O)c2cnn(-c3ccccc3C)c2C)CCCC1,test_scaffolds
CC(C(=O)NC1CCC2(CC1)OCCO2)n1cccn1,test_scaffolds
CCc1ncncc1C(=O)NCCNC(=O)c1cccs1,test_scaffolds
O=C(Cn1ccccc1=O)NCCc1cccc(Cl)c1Cl,test_scaffolds
Cc1c(C(=O)N(C)Cc2cccc(C#N)c2)cnn1-c1ccccn1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)c1cnn(-c2ccccn2)c1C,test_scaffolds
CCOCc1ccc(CNC(=O)C2CCCN(C(=O)C(C)C)C2)cc1,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccccc2N(C)C)cc1,test_scaffolds
CN(C)c1ccccc1NC(=O)CCOc1ccccc1F,test_scaffolds
COC(=O)C(C)(C)NC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
CC(CC(=O)NC(C)C1CCCO1)c1ccccc1,test_scaffolds
CC(NC(=O)CCc1ccccc1F)C1CCCO1,test_scaffolds
CC(NC(=O)c1cccc(CN2CCCC2=O)c1)C1CCCO1,test_scaffolds
CC(C)C(=O)Nc1cccc(NC(=O)CCOc2ccccc2F)c1,test_scaffolds
CC(=O)Nc1cccc(C(=O)N2CCCc3cc(Cl)ccc32)c1,test_scaffolds
CC(=O)N1CCC(C(=O)N2CCCc3cc(Cl)ccc32)CC1,test_scaffolds
CC(NC(=O)Cc1ccc2c(c1)CCC2)c1ccc2c(c1)CC(=O)N2,test_scaffolds
Cc1noc(C)c1CCC(=O)NC(C)c1ccc2c(c1)CC(=O)N2,test_scaffolds
O=C(NCCNc1ncc(Cl)cc1Cl)C1CC1,test_scaffolds
CC1CCCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)C1,test_scaffolds
O=C(NCCC(=O)N1CCCCC1)NCCc1nc2ccccc2[nH]1,test_scaffolds
CC(=O)N1CCCN(C(=O)C2CC(=O)N(c3ccccc3)C2)CC1,test_scaffolds
Cc1noc(-c2ccc(C(=O)NC(C)c3cc(C)sc3C)cc2)n1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(Cn3cncn3)cc2)c(C)s1,test_scaffolds
Cc1cc(C(C)NC(=O)Cn2ncc(=O)c3ccccc32)c(C)s1,test_scaffolds
Cc1cc(C(C)NC(=O)C2Cc3ccccc3C(=O)O2)c(C)s1,test_scaffolds
Cc1cc(C(C)NC(=O)C2COc3ccccc3O2)c(C)s1,test_scaffolds
NC(=O)c1ccc(NC(=O)CCOc2ccccc2F)cc1Cl,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccc(C(N)=O)c(Cl)c2)cc1,test_scaffolds
O=C(CCSc1ccccc1)NCCc1ccsc1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)NCCc1ccsc1,test_scaffolds
CC1CC1C(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1,test_scaffolds
Cc1ccsc1C(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1,test_scaffolds
CC(C)NC(=O)Cc1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
Cc1nc(C)c(C(=O)Nc2nc(C)c(-c3ccccc3)s2)s1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)c2cc3ccc(C)cc3nc2C)cc1,test_scaffolds
O=C1OC(C(=O)Nc2cccc(Cn3cccn3)c2)Cc2ccccc21,test_scaffolds
Cc1noc(C)c1CCC(=O)NCC(C)(C)c1ccccc1,test_scaffolds
CC1COCCN1C(=O)COc1ccc(Oc2ccccn2)cc1,test_scaffolds
CC1COCCN1C(=O)Cn1ccc(C(F)(F)F)n1,test_scaffolds
CC1COCCN1C(=O)CCCC1CCCCC1,test_scaffolds
CC(CNC(=O)N(C)CCc1ccccc1)N1CCOCC1,test_scaffolds
COCCn1cc(NC(=O)NCC(C)N2CCOCC2)cn1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)NCC(C)N1CCOCC1,test_scaffolds
COC(=O)c1cc(CNC(=O)c2cn(-c3ccccc3)nn2)oc1C,test_scaffolds
COC(=O)c1cc(CNC(=O)c2cc3c(C)nn(C)c3s2)oc1C,test_scaffolds
CCOC(=O)C1(NC(=O)c2ccnc(N(C)C)c2)CCCCC1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2ccccc2C)cc1OC(F)F,test_scaffolds
COc1ccc(CN(C)C(=O)C2CC2C)cc1OC(F)F,test_scaffolds
CCOc1cc(CN(C)C(=O)C2CC2C)ccc1OC(F)F,test_scaffolds
CCOc1cc(CN(C)C(=O)C2CC2)ccc1OC(F)F,test_scaffolds
Cc1ccc(-c2nc(CC(=O)NCC(C)N3CCOCC3)cs2)o1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NCC(C)N2CCOCC2)s1,test_scaffolds
Cc1ccccc1CC(=O)NCC(C)N1CCOCC1,test_scaffolds
CC(Sc1ccccc1)C(=O)NCC(C)N1CCOCC1,test_scaffolds
CC(CNC(=O)CSc1ccccc1)N1CCOCC1,test_scaffolds
CCC(C(=O)NCC(C)N1CCOCC1)c1ccccc1,test_scaffolds
CC(CNC(=O)Cc1ccc(F)cc1)N1CCOCC1,test_scaffolds
CC(CNC(=O)Cc1cccs1)N1CCOCC1,test_scaffolds
Cn1c(=O)ccn(CC(=O)OCCn2c(=O)oc3ccccc32)c1=O,test_scaffolds
O=C(Cn1cnnn1)NCc1cccnc1OCC(F)(F)F,test_scaffolds
CN(C)C(=O)c1ccccc1NC(=O)CCOc1ccccc1F,test_scaffolds
Cn1ccc(C(=O)NCC2Cc3ccccc3O2)cc1=O,test_scaffolds
CC(=O)c1ccc(C(=O)NCC2Cc3ccccc3O2)s1,test_scaffolds
O=C(NCCC1CCCCC1)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
Cc1ccc(CN(C(=O)c2ccc(Cn3cncn3)cc2)C2CC2)o1,test_scaffolds
O=C1CN(C(=O)c2ccc(CNC(=O)c3cc[nH]n3)cc2)CCN1,test_scaffolds
Cc1ccsc1C(=O)Nc1cccc(Oc2ncccn2)c1,test_scaffolds
O=C(Nc1ccccc1SC1CCCC1)c1ccccn1,test_scaffolds
COCc1ccc(CNC(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
COc1ccccc1C(=O)N1CCN(C(=O)c2occc2C)CC1,test_scaffolds
NC(=O)Cc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1,test_scaffolds
NC(=O)Cc1ccc(NC(=O)CCOc2ccccc2F)cc1,test_scaffolds
Cc1cc(C(=O)N2CCCc3cc(F)ccc32)on1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)N2CCCc3cc(F)ccc32)cc1,test_scaffolds
COc1ccc(C(=O)N2CCCc3cc(F)ccc32)cc1OC,test_scaffolds
N#Cc1ccc(C(=O)N2CCCc3cc(F)ccc32)cc1,test_scaffolds
COc1cc(C(=O)N2CCCc3cc(F)ccc32)cc(OC)c1OC,test_scaffolds
Cc1cc(C)n2cc(COC(=O)CCNC(=O)C3CC3C)nc2n1,test_scaffolds
CCN(C(=O)CCc1c(C)noc1C)c1cccc2ccccc12,test_scaffolds
N#Cc1ccc(COC(=O)c2ccn(-c3ccc(F)cc3)n2)cc1,test_scaffolds
CCC(C)NC(=O)c1cc(-c2ccco2)nc2c(C(N)=O)ncn12,test_scaffolds
COc1cccc(Oc2ccc(CNC(=O)c3cccs3)cn2)c1,test_scaffolds
O=C(COC(=O)C1COCCO1)c1ccc2c(c1)-c1ccccc1C2,test_scaffolds
CCc1nnsc1C(=O)NCc1ccc(-n2nc(C)cc2C)nc1,test_scaffolds
Cc1cc(C)n(-c2ccc(CNC(=O)c3ccc(=O)[nH]c3)cn2)n1,test_scaffolds
CC(C)(C)c1ccc(C2(C(=O)N3CCNC(=O)C3)CC2)cc1,test_scaffolds
O=C(NCc1nnc2ccccn12)C1CC(=O)N(CC2CC2)C1,test_scaffolds
Cc1cc(C(=O)NCCCOC2CCCCC2)ccc1-n1cnnn1,test_scaffolds
Cc1nc2cc(NC(=O)CN(C)S(C)(=O)=O)ccc2o1,test_scaffolds
CC(=O)N(C)CC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(Nc1ccccn1)C1CC=CCC1c1nc2ccccc2s1,test_scaffolds
Cc1cc(C(=O)NC2CC3CCC2(C)C3(C)C)ccc1-n1cnnn1,test_scaffolds
CC(C)N1CC(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)CC1=O,test_scaffolds
CS(=O)(=O)N1CCC(NC(=O)CCC2CCCO2)CC1,test_scaffolds
Cc1csc(CNC(=O)c2ccc(N(C)C)nc2)n1,test_scaffolds
O=C(CC1CCCCC1)N1CCCC1c1nnc2n1CCCCC2,test_scaffolds
CC(NC(=O)C1CC=CCC1)c1ccc(OCC(=O)NC2CC2)cc1,test_scaffolds
Cc1ccoc1C(=O)NC(C)c1ccc(OCC(=O)NC2CC2)cc1,test_scaffolds
COc1ccc(CNc2ncnc3c2oc2ccccc23)cc1,test_scaffolds
O=S(=O)(c1ccc(SC2CCCCC2)nc1)N1CCCC1,test_scaffolds
CC1CN(Cc2ccccc2NC(=O)c2cc[nH]n2)CC(C)O1,test_scaffolds
CC(=O)c1cccc(OCC(O)CN2CC(C)OC(C)C2)c1,test_scaffolds
OC(COc1cccc(Br)c1)CN1CCOCC1,test_scaffolds
OC(COc1cc(Cl)ccc1Cl)CN1CCOCC1,test_scaffolds
O=C(CN1CCCCCC1=O)NCc1ccco1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(COc3ccc(CC#N)cc3)c2)on1,test_scaffolds
NC(=O)COC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
Cn1ccc(C(=O)N2CCCC2c2nnc3n2CCCCC3)cc1=O,test_scaffolds
O=C1CC(C(=O)N2CCOC(c3ccc(F)cc3)C2)CN1CC1CC1,test_scaffolds
CS(=O)(=O)NCCCNC(=O)Cc1cccc2cccnc12,test_scaffolds
CCN(C(=O)c1ccc(-n2cncn2)cc1)c1cc(C)cc(C)c1,test_scaffolds
CC1CC1C(=O)NCCNc1ccc(C(F)(F)F)cn1,test_scaffolds
CCN1CC(C(=O)NCCNc2ccc(C(F)(F)F)cn2)CC1=O,test_scaffolds
Cc1cc(C(C)NC(=O)CCC(=O)N2CCOCC2)c(C)s1,test_scaffolds
Cc1cc(C(C)NC(=O)c2cnc3sccn3c2=O)c(C)s1,test_scaffolds
Cc1cc(C(C)NC(=O)c2cccc3cn[nH]c23)c(C)s1,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)NCCc3ccsc3)cc21,test_scaffolds
CCn1c(C)cc(C(=O)Nc2ccc3[nH]c(C)cc3c2)c1C,test_scaffolds
Cc1cc2cc(NC(=O)C3CCCN3C(=O)OC(C)(C)C)ccc2[nH]1,test_scaffolds
O=C(CCn1ccc2ccccc21)Nc1cccc(Cn2cccn2)c1,test_scaffolds
Cc1noc(C(C)OC(=O)c2sc(Cc3ccccc3)nc2C)n1,test_scaffolds
CC(C)OC(=O)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
C#CCOC(=O)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CC(NC(=O)c1ccn(C)c(=O)c1)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
CN(C(=O)c1cccc(NC(=O)C2CC2)c1)C1CC1,test_scaffolds
Cc1cccc(C)c1OC1CCN(C(=O)c2ccc(=O)n(C)n2)CC1,test_scaffolds
CN(C(=O)CCn1nnc2ccccc2c1=O)C1CC1,test_scaffolds
CC(=O)N1CCCC1C(=O)N1CCC(Oc2c(C)cccc2C)CC1,test_scaffolds
Cc1cccc(C)c1OC1CCN(C(=O)Cn2ccccc2=O)CC1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)cc1C,test_scaffolds
Cc1ccc(OC2CCN(C(=O)Cn3ccccc3=O)CC2)cc1C,test_scaffolds
CC(=O)N1CCCC1C(=O)N1CCC(Oc2ccc(C)c(C)c2)CC1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)CCc3cccnc3)CC2)cc1C,test_scaffolds
Cc1noc(C(C)OC(=O)c2c(Cl)c3ccccc3n2C)n1,test_scaffolds
Cc1noc(COC(=O)c2c(Cl)c3ccccc3n2C)n1,test_scaffolds
COc1ccc(F)cc1C(C)NC(=O)CCNC(=O)C1CCCC1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)C1CCCCN1S(C)(=O)=O,test_scaffolds
COc1ccccc1CCC(=O)Nc1cnn(C)c1,test_scaffolds
O=C(Nc1ccncc1)C1CCN(c2ncccn2)CC1,test_scaffolds
Cc1noc(C)c1CN(C)Cc1nnc(-c2ccccc2)o1,test_scaffolds
CN(C1CC1)S(=O)(=O)c1cc(C(N)=O)n(C)c1,test_scaffolds
CN(C1CC1)S(=O)(=O)c1ccc2c(c1)CCCC2,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Cc1c[nH]c2ccccc12,test_scaffolds
NC(=O)COC(=O)c1ccc(-c2ccc(Br)cc2)s1,test_scaffolds
Cc1nc(C)c(CC(=O)OCC=Cc2ccccc2)c(=O)[nH]1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)Cc2c(C)nc(C)[nH]c2=O)cc1,test_scaffolds
Cc1nc(C)c(CC(=O)OCc2ccc(-c3ccccc3)cc2)c(=O)[nH]1,test_scaffolds
Cc1ccc(-c2nc(C(=O)OCC(N)=O)cs2)o1,test_scaffolds
O=C(NCc1ccncc1)C1CC(=O)N(c2ccc(F)cc2F)C1,test_scaffolds
O=C(CCOc1ccccc1-c1ccccc1)NCc1cccnc1,test_scaffolds
Cc1cccc(OCC(=O)NC2CCCN(c3ncccn3)C2)c1,test_scaffolds
CCc1ccc(C(=O)N2CCC(C(=O)N(C)C)CC2)o1,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)Nc1cc(Cl)ccc1F,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)N1CCCC2CCCCC21,test_scaffolds
CN(C)C(=O)COc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)OCC1CCCCC1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cccc(OCC(=O)N(C)C)c1,test_scaffolds
CCN(C(=O)CCc1nc(-c2cccnc2)no1)c1cccc(F)c1,test_scaffolds
O=C(NCCc1ccccc1F)Nc1ccccc1F,test_scaffolds
O=C(Nc1ccc2c(c1)CCC2)c1sccc1C1CC1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccc(Br)cc3F)cnc21,test_scaffolds
N#CC(C(=O)c1ccc2c(c1)OCO2)c1ccccn1,test_scaffolds
N#CC(C(=O)C1CCCN1C(=O)c1cccs1)c1ccccn1,test_scaffolds
COc1ccc(CC(=O)C(C#N)c2ccccn2)cc1,test_scaffolds
N#CC(C(=O)Cc1ccc(Cl)c(Cl)c1)c1ccccn1,test_scaffolds
N#CC(C(=O)CCC(=O)c1ccc(Cl)cc1)c1ccccn1,test_scaffolds
N#CC(C(=O)Cc1ccc(F)cc1)c1ccccn1,test_scaffolds
N#CC(C(=O)Cc1ccc(Cl)cc1Cl)c1ccccn1,test_scaffolds
N#CC(C(=O)Cc1ccccc1F)c1ccccn1,test_scaffolds
CCC(C(=O)C(C#N)c1ccccn1)c1ccccc1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)C(C#N)c3ccccn3)cc2)n1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)C(C#N)c2ccccn2)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)CCC(=O)C(C#N)c2ccccn2)c1,test_scaffolds
N#CC(C(=O)c1ccc(N2CCCC2=O)cc1)c1nc2ccccc2[nH]1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)C(C#N)c2nc3ccccc3[nH]2)c1,test_scaffolds
Cc1ccc2nc(COC(=O)C(C)(C)C)cc(=O)n2c1,test_scaffolds
CCc1ccc(C(=O)NC(C)c2cc(C)sc2C)o1,test_scaffolds
CC(=O)C(C#N)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CCCC(=O)C(C#N)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
Cc1noc(-c2ccc(C(=O)N(C3CC3)C(C)C(C)C)cc2)n1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cccc(N2CCCCC2=O)c1,test_scaffolds
CN(C)c1ncccc1C(=O)OCc1nc(N)c2ccccc2n1,test_scaffolds
C#CCOC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
CN(Cc1cccnc1)C(=O)c1cc(-c2ccc(F)cc2)[nH]n1,test_scaffolds
CN(Cc1cccnc1)C(=O)c1cc(-c2ccccc2Cl)[nH]n1,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3ccccc3Cl)[nH]n2)cn1,test_scaffolds
CCOc1ccccc1C(=O)N1CCCC1C(=O)NCC1CC1,test_scaffolds
COc1ccc(Oc2cc(CNC(=O)c3cccnc3)ccn2)cc1,test_scaffolds
COc1ccc(Oc2cc(CNC(=O)c3ccc(C)nc3)ccn2)cc1,test_scaffolds
O=C(CCC1CCCC1)NCCC(=O)N1CCCCC1,test_scaffolds
O=C(CCNC(=O)c1cccs1)NCCC(=O)N1CCCCC1,test_scaffolds
O=C(CCNC(=O)C1(c2cccc(F)c2)CCC1)N1CCCCC1,test_scaffolds
Cc1ccc(C(=O)NCCC(=O)N2CCCCC2)cn1,test_scaffolds
CC(Cn1cccn1)NC(=O)N1CCN(c2nccs2)CC1,test_scaffolds
COc1ccc(C(C)NC(=O)NC(C)Cn2cccn2)cc1OC,test_scaffolds
CCNS(=O)(=O)c1cccc(C(=O)N2CCCc3ccccc32)c1,test_scaffolds
CCNS(=O)(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1,test_scaffolds
CCCn1nc(C(=O)N2CCN(C)CC2)ccc1=O,test_scaffolds
CC(Cn1cccn1)NC(=O)N(C)Cc1ccc(C(N)=O)cc1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)NC(C)Cn1cccn1,test_scaffolds
CN(Cc1ccccc1)C(=O)C1(C)CC1(Cl)Cl,test_scaffolds
CCCn1nc(C(=O)N2CCCCC2CC)ccc1=O,test_scaffolds
CCC1CCCCN1C(=O)c1cc(=O)c2ccccc2o1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)NC(C)C(=O)N2CCCC2)cc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)NC(C)Cn2cccn2)cc1,test_scaffolds
O=C(CCC(=O)c1ccccc1)NC1CCCCC1,test_scaffolds
O=C(CCc1ccccc1Cl)NCC1CCCO1,test_scaffolds
CCOc1ccc(C2CCCN2C(=O)NC(C)Cn2cccn2)cc1,test_scaffolds
CC(NC(=O)COc1ccccc1)C(=O)Nc1ccccc1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)N(C)c1ccccc1,test_scaffolds
CC(C)Oc1ccc(C(=O)OCc2ccc(C#N)cc2)cn1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)NC(C)CN1CCOCC1,test_scaffolds
O=C(c1cc(-c2cccnc2)on1)N1CCOC2CCCCC21,test_scaffolds
CC(C)c1nc(CC(=O)OCc2nnc(-c3ccccc3)o2)cs1,test_scaffolds
O=C(Nc1ccc(C(=O)N2CCOC3CCCCC32)cc1)C1CC1,test_scaffolds
COc1ccnc(NCc2ccc(O)c(OC)c2)n1,test_scaffolds
Cc1oc(-c2ccccc2)nc1C(=O)N1CCOC2CCCCC21,test_scaffolds
COCCn1c(SCC2CCCCO2)nc(C)c1C,test_scaffolds
Cc1ccc(-c2nnn(CC(=O)N3CCOC4CCCCC43)n2)cc1,test_scaffolds
O=C(NC1CC1)c1ccc(NCC(=O)N2CCCc3ccccc32)cc1,test_scaffolds
O=C(CNc1ccc(-n2cncn2)cc1)N1CCc2ccccc2C1,test_scaffolds
O=C(CCn1cnc2sccc2c1=O)N1CCOC2CCCCC21,test_scaffolds
COCCN1CC(C(=O)N2CCOC3CCCCC32)CC1=O,test_scaffolds
O=C(Cc1ccccc1F)N1CCOC2CCCCC21,test_scaffolds
O=C(Cn1nnc(-c2ccccc2)n1)N1CCOC2CCCCC21,test_scaffolds
Cc1ccc(C(=O)N2CCOC3CCCCC32)n1C,test_scaffolds
O=C(N=c1[nH]c2ccccc2n1-c1ccccc1)C1CC1,test_scaffolds
CC(=O)Nc1nc2ccccc2n1-c1ccccc1,test_scaffolds
CCOCCCC(=O)N=c1[nH]c2ccccc2n1-c1ccccc1,test_scaffolds
COCC(=O)N=c1[nH]c2ccccc2n1C1CCCCC1,test_scaffolds
COCCCC(=O)N=c1[nH]c2ccccc2n1-c1ccccc1,test_scaffolds
Cc1cc(NC(=O)NCC(O)COc2cccc(F)c2)no1,test_scaffolds
CCOc1ccccc1C(=O)N1CCN(C(=O)c2occc2C)CC1,test_scaffolds
NC(=O)c1ccc(NCC(=O)NCC2CCCCC2)cc1Cl,test_scaffolds
Cc1ccc(NCC(=O)N2CCCc3ccccc32)cc1-n1cnnn1,test_scaffolds
CNC(=O)CCN(Cc1cccs1)CC1CCCO1,test_scaffolds
Cc1cc(NC(=O)CN(C)Cc2cc(F)cc3cccnc23)no1,test_scaffolds
Cc1cc(NC(=O)CN(C)Cc2cc(Cl)cc3cccnc23)no1,test_scaffolds
C=CCn1c(C)cc(C(=O)CN2CCN(S(N)(=O)=O)CC2)c1C,test_scaffolds
O=C(OCc1nc2ccccc2o1)c1cccc(N2CCNC2=O)c1,test_scaffolds
CNC(=O)COC(=O)C1(c2cccc(Cl)c2)CCCC1,test_scaffolds
O=C(COC(=O)c1nn(-c2ccccc2F)c2c1CCC2)NC1CC1,test_scaffolds
O=S(=O)(N1CCOCC1)N1CCN(CCc2ccccn2)CC1,test_scaffolds
CCOc1cc(NC(=O)CCn2cncn2)ccc1OC,test_scaffolds
CCOc1cc(NC(=O)CCc2c(C)noc2C)ccc1OC,test_scaffolds
CCOc1cc(NC(=O)c2sccc2-n2cnnn2)ccc1OC,test_scaffolds
CC(C)NC(=O)c1ccccc1NC(=O)CN1CC(C)OCC1C,test_scaffolds
CCOc1cc(F)ccc1NC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
O=C(NCC(=O)N1CCCCC1)Nc1ccccn1,test_scaffolds
CCOc1cc(F)ccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
CCOc1cc(F)ccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
CN(CC(=O)NCc1cccs1)Cc1ccc(C#N)cc1,test_scaffolds
CCOc1cc(F)ccc1NC(=O)CCn1cncn1,test_scaffolds
CCOc1cc(F)ccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
CCOc1cc(F)ccc1NC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
COC(=O)Nc1ccc(NC(=O)CCOc2ccc(F)cc2)cc1,test_scaffolds
COC(=O)Nc1ccc(NC(=O)CCCc2ccccc2)cc1,test_scaffolds
COC(=O)Nc1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
COC(=O)Nc1ccc(NC(=O)CCOc2ccccc2F)cc1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)CN(C)Cc1ccc(C#N)cc1,test_scaffolds
CCOC(=O)C1=C(CN(C)Cc2ccc(C#N)cc2)NC(=O)NC1,test_scaffolds
CN(CC(=O)N(C)Cc1ccccc1F)Cc1ccc(C#N)cc1,test_scaffolds
CCN(Cc1ccccc1)C(=O)CN(C)Cc1ccc(C#N)cc1,test_scaffolds
CN(CC(=O)N(Cc1ccccc1)C(C)(C)C)Cc1ccc(C#N)cc1,test_scaffolds
COc1cccc(CNC(=O)CN(C)Cc2ccc(C#N)cc2)c1,test_scaffolds
O=C(OCC(=O)N1CCCC1)c1cnc(-c2ccccc2)s1,test_scaffolds
CN(Cc1ccc(C#N)cc1)Cc1nc(N)nc(N(C)C)n1,test_scaffolds
CCCNC(=O)c1cccc(CNC(=O)N(C)Cc2ccccc2)c1,test_scaffolds
CC(C)c1ccccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)c1ccoc1C,test_scaffolds
COc1ccccc1OCC(=O)N(C)C(C)c1cc2ccccc2o1,test_scaffolds
O=S(=O)(Nc1ccc2c(c1)OCCCO2)c1ccc2c(c1)CCO2,test_scaffolds
Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1cccc2cnccc12,test_scaffolds
CCC(CC)NC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
COCc1cccc(C(=O)NCCC(=O)N2CCCC2)c1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccc2c(c1)OCCO2,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCOc2ccc(Cl)cc2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1,test_scaffolds
COc1cccc(OCc2nnc(SCc3cccnc3)n2N)c1,test_scaffolds
CCOC(=O)N1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCOc2ccc(Cl)cc2)c1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2cc(F)ccc2F)c1,test_scaffolds
COc1ccc(NC(=O)CCOc2ccc(Cl)cc2)cc1OC,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCOc2ccc(Cl)cc2)cc1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)c3ccc4cc[nH]c4c3)cc2)cs1,test_scaffolds
O=C(CCCc1ccccc1)Nc1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(NC(=O)CCCc2ccccc2)cc1,test_scaffolds
COc1ccc2c(ccn2CC(=O)NCCc2nnc3ccccn23)c1,test_scaffolds
NS(=O)(=O)Cc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)N2CC(C)OCC2C)c1,test_scaffolds
COc1ccc(NC(=O)c2scnc2C)cc1OC1CCCC1,test_scaffolds
c1csc(-c2noc(CNc3ccc(-n4cnnn4)cc3)n2)c1,test_scaffolds
CC(NC(N)=O)C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
NC(=O)c1cccc(NC(=O)CCCc2ccccc2)c1,test_scaffolds
CCOc1ccc(-c2noc(Cn3nnc4ccccc4c3=O)n2)cc1,test_scaffolds
CCOc1ccc(-c2noc(Cn3cnc(C#N)n3)n2)cc1,test_scaffolds
O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)C1CCC1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)CCOc2cc(C)ccc2C)c1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)CCOc2ccccc2)c1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)CCOc2cccc(Cl)c2)c1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)CCOc2ccc(Cl)cc2)c1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)CCOc2ccccc2Cl)c1,test_scaffolds
COc1cc(C)c(C(C)NC(=O)Cc2ccc(F)cc2)cc1OC,test_scaffolds
COc1cc(C)c(C(C)NC(=O)c2cc(Cl)c[nH]2)cc1OC,test_scaffolds
Cc1ccoc1C(=O)Nc1cccc(OCc2cccnc2)c1,test_scaffolds
O=C(CCn1cncn1)Nc1cccc(OCc2cccnc2)c1,test_scaffolds
Cc1ccc2c(CC(=O)Oc3cccc(C(=O)NC4CC4)c3)coc2c1,test_scaffolds
O=C(NC1CC1)c1cccc(OC(=O)c2ccc3ccccc3n2)c1,test_scaffolds
O=C(NC1CC1)c1cccc(OC(=O)c2ccc(F)cc2)c1,test_scaffolds
O=C(Cc1cccs1)Oc1cccc(C(=O)NC2CC2)c1,test_scaffolds
COc1ccc(C(=O)Oc2cccc(C(=O)NC3CC3)c2)cc1,test_scaffolds
O=C(NC1CC1)c1cccc(OC(=O)c2ccccc2)c1,test_scaffolds
O=C(NC1CC1)c1cccc(OC(=O)c2ccccc2F)c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Oc2cccc(C(=O)NC3CC3)c2)cc1,test_scaffolds
COc1cccc(C(=O)Oc2cccc(C(=O)NC3CC3)c2)c1,test_scaffolds
N#Cc1ccc(C(=O)Oc2cccc(C(=O)NC3CC3)c2)cc1,test_scaffolds
O=C(CCC1CCCC1)Oc1cccc(C(=O)NC2CC2)c1,test_scaffolds
O=C(NC1CC1)c1cccc(OC(=O)c2cc(F)ccc2F)c1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Oc2cccc(C(=O)NC3CC3)c2)c1,test_scaffolds
COCc1ccc(C(=O)Oc2cccc(C(=O)NC3CC3)c2)cc1,test_scaffolds
COCc1cccc(C(=O)Oc2cccc(C(=O)NC3CC3)c2)c1,test_scaffolds
O=C(NC1CC1)c1cccc(OC(=O)c2ccc(F)cc2F)c1,test_scaffolds
O=C(NC1CC1)c1cccc(OC(=O)c2c(F)cccc2F)c1,test_scaffolds
COCc1ccccc1C(=O)Oc1cccc(C(=O)NC2CC2)c1,test_scaffolds
CC(C)(C)NC(=O)c1cccc(NC(=O)CCn2cncn2)c1,test_scaffolds
CN(C)C(=O)COc1cccc(CNC(=O)C2CC2)c1,test_scaffolds
CN(C)C(=O)COc1cccc(CNC(=O)Cc2ccc(F)cc2)c1,test_scaffolds
Cc1ccccc1CC(=O)NCc1cccc(OCC(=O)N(C)C)c1,test_scaffolds
Cc1ccc(CC(=O)NCc2cccc(OCC(=O)N(C)C)c2)cc1,test_scaffolds
CN(C)C(=O)COc1cccc(CNC(=O)Cc2ccccc2F)c1,test_scaffolds
CC1CC1C(=O)NCc1cccc(OCC(=O)N(C)C)c1,test_scaffolds
CCOc1cc(CNC(=O)C2CC2)ccc1OC(F)F,test_scaffolds
CCOc1cc(CNC(=O)C2CC2C)ccc1OC(F)F,test_scaffolds
O=C(NC1CCN(c2ncccn2)CC1)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCC1Cc2ccccc2O1,test_scaffolds
CCc1ccc(CNC(=O)c2ccc(N3CCNC3=O)cc2)s1,test_scaffolds
CCc1ccc(CNC(=O)c2csc(S(N)(=O)=O)c2)s1,test_scaffolds
COc1ccc(NC(=O)c2cccnc2OC)cc1OC1CCCC1,test_scaffolds
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2ccc[nH]c2=O)CC1,test_scaffolds
O=C(Cn1cnnn1)N1CCCC1Cc1cccc(F)c1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)N(C)CC(=O)Nc2ccccc2)c1,test_scaffolds
CC(=O)N1CCN(C(=O)Cn2c(C)cc3ccccc32)CC1,test_scaffolds
CC(=O)NCCNC(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2ccc(F)cc2)cc1F,test_scaffolds
COc1ccc(CN(C)C(=O)C2(C)CC2(Cl)Cl)cc1F,test_scaffolds
O=C(Cn1ccccc1=O)NCc1ccccc1Cn1cccn1,test_scaffolds
COCC(=O)N1CCC(CCc2ccc(C)cc2)CC1,test_scaffolds
COC(=O)C1(c2ccccc2)CCN(C(=O)c2ccccc2C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCCC2Cc2c(F)cccc2Cl)on1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)Cc2ccccc2F)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)Cc2c[nH]c3ccccc23)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)Cc2c(F)cccc2Cl)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)Cc2ccc(Cl)cc2)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)Cc2ccc(C)cc2)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)Cc2ccccc2OC)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)Cc2ccccc2C)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)Cc2cccc(OC)c2)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)C(C)NC(=O)c2ccco2)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)c2ccc3c(c2)CCCC3)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)Cc2c(C)nn(C)c2C)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)c2cc(-c3ccccc3)on2)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)N(C)CCCc2ccccc2)c1,test_scaffolds
COc1cccc(C(=O)N(C)CCCc2ccccc2)c1,test_scaffolds
COc1ccc(C(=O)N(C)CCCc2ccccc2)cc1,test_scaffolds
CN(CCCc1ccccc1)C(=O)c1ccc(F)c(F)c1,test_scaffolds
CN(CCCc1ccccc1)C(=O)c1ccc(S(N)(=O)=O)cc1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)N(C)CCCc1ccccc1,test_scaffolds
COCc1ccc(C(=O)N(C)CCCc2ccccc2)cc1,test_scaffolds
CC(=O)NCc1ccc(C(=O)N(C)CCCc2ccccc2)cc1,test_scaffolds
CN(CCCc1ccccc1)C(=O)c1ccc(CNC(N)=O)cc1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N(C)CCCc2ccccc2)o1,test_scaffolds
CC(NC(=O)c1cc(Cl)c[nH]1)c1cccc(OC(F)F)c1,test_scaffolds
CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1cccc(OC(F)F)c1,test_scaffolds
CCc1ccc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)o1,test_scaffolds
CC(NC(=O)Nc1ccccn1)c1ccc(OCc2cccnc2)cc1,test_scaffolds
COc1cc(C(=O)N2CCN(C(=O)c3occc3C)CC2)ccc1C,test_scaffolds
Cc1c(C(C)NC(=O)c2ccco2)oc2ccccc12,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)OCc2ccc(C(F)(F)F)cc2)o1,test_scaffolds
O=C(Oc1ccc2c(c1)OCO2)c1ccn(-c2ccc(F)cc2)n1,test_scaffolds
O=C(Cn1ccccc1=O)Nc1ccccc1OC1CCCC1,test_scaffolds
CCOc1ccc(NC(=O)CCn2cncn2)cc1Cl,test_scaffolds
CCOc1ccc(NC(=O)CCc2c(C)noc2C)cc1Cl,test_scaffolds
COc1cc(C(C)NC(=O)N2CCOCC2)ccc1OC1CCCC1,test_scaffolds
O=C(c1ccn(-c2ccc(F)cc2)n1)N1CCCC(C(F)(F)F)C1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)Cn2ccc(=O)n(C)c2=O)cc1,test_scaffolds
CC(C)(C)c1ccc(C2CCCN2C(=O)Cn2cnnn2)cc1,test_scaffolds
COc1cc(C(C)NC(=O)Cc2cccc(F)c2)cc(OC)c1OC,test_scaffolds
CCC(=O)Nc1ccc(C)c(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
Cc1cnc(C(=O)NC(C)Cc2ccccc2Cl)cn1,test_scaffolds
CC(c1ccccc1F)N(C)C(=O)c1ccn(-c2ccccc2)n1,test_scaffolds
Cc1nc(C)c(C(=O)Nc2cc(NC(=O)C3CC3)ccc2C)s1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)NCC(O)c1cccc(Cl)c1,test_scaffolds
Nc1nccnc1C(=O)NCC(O)c1cccc(Cl)c1,test_scaffolds
CC1Oc2ccccc2OC1C(=O)NCC(O)c1cccc(Cl)c1,test_scaffolds
CC(Sc1nc2ccccc2o1)c1nnnn1-c1ccccc1,test_scaffolds
CC(Sc1nncn1C)c1nnnn1-c1ccccc1,test_scaffolds
CN1CCC(C(=O)NC(c2ccccc2)C2CCCC2)CC1=O,test_scaffolds
Cc1ccc(NC(=O)C2CC2)cc1NC(=O)CNC(=O)C1CCCC1,test_scaffolds
CC(C)(CNC(=O)Cc1csc(-c2ccco2)n1)N1CCOCC1,test_scaffolds
Cc1ccc(OCC(=O)NCc2cnn(Cc3ccccc3)c2)cc1C,test_scaffolds
O=C(Cc1cccs1)NCc1cnn(Cc2ccccc2)c1,test_scaffolds
Cc1ccc(OCC(=O)NCc2cnn(Cc3ccccc3)c2)c(C)c1,test_scaffolds
O=C(NCc1cnn(Cc2ccccc2)c1)C1CC1c1ccc(F)cc1,test_scaffolds
O=C(COc1ccccc1F)NCc1cnn(Cc2ccccc2)c1,test_scaffolds
O=C(NCc1cnn(Cc2ccccc2)c1)C1COc2ccccc2O1,test_scaffolds
O=C(COc1ccc(F)cc1)NCc1cnn(Cc2ccccc2)c1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCc1cnn(Cc2ccccc2)c1,test_scaffolds
O=C(Cc1noc2ccccc12)NCc1cnn(Cc2ccccc2)c1,test_scaffolds
Cc1ncsc1C(=O)NCc1cnn(Cc2ccccc2)c1,test_scaffolds
Cc1ccc(OCC(=O)NCc2cnn(Cc3ccccc3)c2)cc1,test_scaffolds
O=C(CS(=O)(=O)c1ccccc1Cl)N1CCc2ccccc21,test_scaffolds
CC(C)OC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,test_scaffolds
CCCNC(=O)NCC(c1cccs1)N1CCOCC1,test_scaffolds
Cc1nn(CC(=O)N2c3ccccc3CC2C)c(=O)c2ccccc12,test_scaffolds
CC(NC(=O)N1CCCC(O)C1)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
CCNC(=O)c1ccc(Cl)cc1NC(=O)CCn1cncn1,test_scaffolds
CCNC(=O)c1ccc(Cl)cc1NC(=O)CCc1c(C)noc1C,test_scaffolds
CNC(=O)c1ccc(OCc2coc(-c3cccc(F)c3)n2)cc1,test_scaffolds
O=C(Nc1cc(Cl)ccc1-n1cccn1)c1ccccc1F,test_scaffolds
COc1ccc(C(=O)Nc2cc(Cl)ccc2-n2cccn2)cc1,test_scaffolds
O=C(Nc1cc(Cl)ccc1-n1cccn1)c1ccncc1,test_scaffolds
Cc1cnc(C(=O)NC(C)Cc2cccc(Cl)c2)cn1,test_scaffolds
Cc1cc(C)n(-c2ccc(CC(=O)N3CCOCC3)cc2)n1,test_scaffolds
O=C(Nc1cccc(COCC2CCCCO2)c1)C1CCCO1,test_scaffolds
CC1CN(C(=O)CCCc2nc(C(C)C)no2)CC(C)O1,test_scaffolds
COc1ccc(Br)c(CNC(=O)C2CC2C)c1,test_scaffolds
CC(C)c1ccc(C(=O)NCCC(=O)N2CCCC2)cc1,test_scaffolds
O=C(Cc1csc(N2CCNC2=O)n1)N1CCCC1,test_scaffolds
Cc1noc(CCCC(=O)NCC(C)(C)N2CCOCC2)n1,test_scaffolds
CCCc1noc2nc(C3CC3)cc(C(=O)N3CCCC3)c12,test_scaffolds
Cc1noc(CCCC(=O)N2CCN(CC(=O)NC(C)C)CC2)n1,test_scaffolds
CN(CC(=O)N1CCCC1)C(=O)CCOc1ccc(Cl)cc1,test_scaffolds
CCN1CCN(C(=O)CCCc2nc(C)no2)CC1,test_scaffolds
COc1ccc(CN(C)C(=O)c2ccn(-c3ccc(F)cc3)n2)cc1,test_scaffolds
CC(NC(=O)c1cnc2ccccc2n1)c1ccc2c(c1)OCCCO2,test_scaffolds
Cc1ncsc1C(=O)NCC(C1CCOC1)N1CCOCC1,test_scaffolds
CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CCCC3C(N)=O)c12,test_scaffolds
Cc1cc(C)n(-c2ccc(CC(=O)N3CC(C)OCC3C)cc2)n1,test_scaffolds
CC1CN(C(=O)Cc2csc(C(C)C)n2)C(C)CO1,test_scaffolds
Cc1oc(-c2cccs2)nc1C(=O)N1CC(C)OCC1C,test_scaffolds
Cc1noc(CCCC(=O)N2CCOCC2C)n1,test_scaffolds
O=C(NCCCCN1CCOCC1)N1CCN(c2ccccc2)CC1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)NCCCCN1CCOCC1,test_scaffolds
CN(Cc1cc(Cl)cc(Cl)c1)C(=O)C1CC1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N(C)Cc1cc(Cl)cc(Cl)c1,test_scaffolds
Cc1ncsc1C(=O)N1CCCC1c1cccs1,test_scaffolds
Cc1noc(CCCC(=O)NCC2CCCc3ccccc32)n1,test_scaffolds
O=C(Nc1nnc(-c2ccccn2)s1)C1CCC1,test_scaffolds
COc1ccc2c(ccn2CC(=O)N2CCCN(C(C)=O)CC2)c1,test_scaffolds
CC1CN(S(=O)(=O)N2CC(C)OC(C)C2)CC(C)O1,test_scaffolds
COC(=O)c1ccc(C)c(S(=O)(=O)NCC2CC2)c1,test_scaffolds
CC(=O)N1CCC(NC(=O)CCCc2nc(C)no2)CC1,test_scaffolds
CC(C)CCC(C)NC(=O)c1cc(-c2cccnc2)on1,test_scaffolds
CC(=O)N1CCC(NC(=O)CCCc2nc(C(C)C)no2)CC1,test_scaffolds
CN(C(=O)CCCc1ccccc1)c1ccccc1,test_scaffolds
CNC(=O)c1ccccc1NC(=O)CCCc1ccccc1,test_scaffolds
CNC(=O)c1ccccc1NC(=O)c1nc(-c2cccs2)oc1C,test_scaffolds
CCC1CN(C(=O)c2nc(-c3cccs3)oc2C)CCO1,test_scaffolds
O=C(CCOc1ccc(Cl)cc1)NCC(=O)N1CCCC1,test_scaffolds
Cc1ncsc1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1,test_scaffolds
Cc1noc(CCCC(=O)NCCc2nc3ccccc3s2)n1,test_scaffolds
Cc1ccc(F)cc1NC(=O)CCc1nc(-c2cccnc2)no1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
O=C(NC1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1)C1CC1,test_scaffolds
CC1COCCN1CC(=O)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1ncc(CN(C)C(=O)c2cc3ccccc3cc2O)s1,test_scaffolds
Cc1cc(C)cc(NC(=O)CN2CCOCC2C)c1,test_scaffolds
CC1COCCN1CC(=O)Nc1ccc(Cl)cc1,test_scaffolds
CC1COCCN1CC(=O)N1c2ccccc2NC(=O)C12CCCC2,test_scaffolds
Cc1ccc(OCCCN2CCOCC2C)cc1C,test_scaffolds
CC1COCCN1CC(O)COc1ccc(F)cc1,test_scaffolds
O=C(Nc1cccc(Cl)c1-n1cccn1)c1ccncc1,test_scaffolds
N#Cc1ccc(C(=O)Nc2cccc(Cl)c2-n2cccn2)cc1,test_scaffolds
O=C(CC1CCCO1)NCc1cccnc1-n1cccn1,test_scaffolds
Cc1noc(CCCC(=O)NCc2cn3cc(Cl)ccc3n2)n1,test_scaffolds
O=C(CN1CCCc2cc(F)ccc21)NC1CCOc2ccccc21,test_scaffolds
CCC1CCc2nc(NC(=O)CC3CCCO3)sc2C1,test_scaffolds
CCNC(=O)CN1CCN(C(=O)CCCc2nc(C)no2)CC1,test_scaffolds
O=C(Nc1ccn(Cc2ccccc2)n1)c1cc(-c2ccccc2)no1,test_scaffolds
Cc1noc(CCCC(=O)N2CCN(Cc3csc(C)n3)CC2)n1,test_scaffolds
CC(C)c1noc(CCCC(=O)NC(C)c2nnc3ccccn23)n1,test_scaffolds
CCc1ccc(CNC(=O)CCNC(=O)C2CCCC2)s1,test_scaffolds
O=C(Nc1cccc(Oc2cnccn2)c1)c1ccc2cc[nH]c2c1,test_scaffolds
O=C(NCc1ccc(-n2cccn2)cc1)c1ccc2cc[nH]c2c1,test_scaffolds
Cc1ccoc1C(=O)Nc1ccn(Cc2ccccc2)n1,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)CCCc2ccccc2)c1,test_scaffolds
O=C(Cn1cnnn1)N1CCCC1c1cccc(Cl)c1,test_scaffolds
O=C(CCn1cncn1)N1CCCC1c1cccc(Cl)c1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)NCCc1ccsc1,test_scaffolds
O=c1[nH]c2ccc(S(=O)(=O)NCC3CCCC3)cc2[nH]1,test_scaffolds
CC1(C)Cc2cccc(OC3CCN(C(=O)c4ccoc4)CC3)c2O1,test_scaffolds
COc1ccccc1S(=O)(=O)N(C)CC(=O)Nc1ccc(C)cc1,test_scaffolds
O=C(Nc1cn[nH]c1)NC(CN1CCCCCC1=O)c1ccccc1,test_scaffolds
Cc1ccc(NC(=O)C2CCN(C(=O)c3cc(C)on3)CC2)nc1,test_scaffolds
O=C(CCCc1ccccc1)NCCc1nnc2ccccn12,test_scaffolds
CC1CCCC(NS(=O)(=O)N(C)C2CCCCC2)C1,test_scaffolds
Cc1noc(C)c1CN(C)S(=O)(=O)Cc1ccccc1,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NCc3cccc(F)c3)ccc21,test_scaffolds
COCc1ccc(CNS(=O)(=O)N2CCOCC2)cc1,test_scaffolds
COCc1ccc(CNS(=O)(=O)N2CC(C)OC(C)C2)cc1,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)c2c(C)oc(C)c2C)CC1,test_scaffolds
COc1ccccc1CC(=O)NC(C)c1cc(OC)c(OC)cc1C,test_scaffolds
CC(Nc1cccc(N2CCOC2=O)c1)C(=O)Nc1ccccc1F,test_scaffolds
COCCCC(=O)N1CCCC(C(=O)Nc2ccc(C)cn2)C1,test_scaffolds
CCCC(=O)N1CCCC(C(=O)Nc2ccc(C)cn2)C1,test_scaffolds
CC1CCCCC1OCCNC(=O)Nc1cccnc1,test_scaffolds
CC1CCCCC1OCCNC(=O)N1CCCC(O)C1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCCN(c2ccc(C#N)cc2)CC1,test_scaffolds
CC(NCc1cccc(F)c1)C(=O)NCc1ccccc1,test_scaffolds
COc1ccc2cc(C(=O)c3ccc(CCNC(C)=O)s3)oc2c1,test_scaffolds
Cc1ccc(OCC(O)CN2CCOCC2C)cc1,test_scaffolds
CC1COCCN1CC(O)COc1ccc(C(C)(C)C)cc1,test_scaffolds
CC(C)COCC(O)CNC(=O)Nc1cccc2cccnc12,test_scaffolds
N#Cc1ccc(N2CCCN(C(=O)C3CC3)CC2)cc1,test_scaffolds
Cc1nc(CC(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cs1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCCN(c2ccccc2C#N)CC1,test_scaffolds
N#Cc1ccccc1N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1,test_scaffolds
CC1CC1C(=O)N1CCCN(c2ccccc2C#N)CC1,test_scaffolds
N#Cc1ccccc1N1CCCN(C(=O)CC2C=CCC2)CC1,test_scaffolds
Cc1c(C(=O)N2CCCN(c3ccccc3C#N)CC2)cnn1C,test_scaffolds
N#Cc1ccccc1N1CCCN(C(=O)c2ccc3c(c2)CCO3)CC1,test_scaffolds
Cc1cc(C(=O)NCc2ccnc(OC3CCCC3)c2)no1,test_scaffolds
O=C(Nc1cccc(C(=O)Nc2ccccc2)c1)c1cccnc1,test_scaffolds
CCN(CCNC(=O)N(C)Cc1cnn(C)c1)c1ccccc1C,test_scaffolds
Cc1ccc(C(=O)CCC(=O)N2CCNC(=O)C2)cc1,test_scaffolds
CCCc1ccc(C(=O)CCC(=O)N2CCNC(=O)C2)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)CCC(=O)N2CCNC(=O)C2)c1,test_scaffolds
CN(Cc1ccc(OC(F)F)cc1)C(=O)C1(C)CC1(Cl)Cl,test_scaffolds
CN(Cc1ccccc1F)C(=O)C1(C)CC1(Cl)Cl,test_scaffolds
NS(=O)(=O)c1cccc(NC(=O)CCOc2ccccc2F)c1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(Cl)cc2)cc1,test_scaffolds
N#Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(Cl)cc2)cc1,test_scaffolds
N#Cc1cccc(S(=O)(=O)NCC(=O)Nc2ccc(Cl)cc2)c1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1,test_scaffolds
CC1CCCN(C(=O)CCC(=O)c2cccs2)C1,test_scaffolds
CCCCn1nc(C(=O)N2CCCC(C)C2)ccc1=O,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCC(C)C2)c(C)c1,test_scaffolds
CCN(CC)C(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
Cc1ccc(CNC(=O)N2CCN(Cc3csc(C)n3)CC2)cn1,test_scaffolds
NC(=O)CC1CCN(C(=O)NCCC2CCCC2)CC1,test_scaffolds
CS(=O)(=O)NC1CCCN(C(=O)NCCC2CCCC2)C1,test_scaffolds
N#Cc1ccc(CNC(=O)Cc2cccc(C(F)(F)F)c2)cc1,test_scaffolds
N#Cc1cnc(SC2CCCc3ccccc32)nc1N,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)NCC2Cc3ccccc3O2)CC1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2cc(OC)c(OC)cc2C)cc1,test_scaffolds
O=C(Nc1ccc(NC(=O)c2ccco2)cc1)NC1CC1,test_scaffolds
Cc1cc(NC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)no1,test_scaffolds
CC(CN1CCOCC1)NC(=O)Cc1cccs1,test_scaffolds
O=C(NCc1cccc(F)c1)NCc1ccccc1F,test_scaffolds
O=C(NCc1ccccc1)NCc1cccc(F)c1,test_scaffolds
COc1ccc(CNC(=O)N(C)Cc2ccc(C#N)cc2)cc1OC,test_scaffolds
O=C(NCc1cccnc1)NC1CCC(c2ccccc2)CC1,test_scaffolds
CC(CN1CCOCC1)NC(=O)c1ccc2c(c1)NC(=O)CCS2,test_scaffolds
Cc1cccc(CNC(=O)N(C)Cc2cccc(C#N)c2)c1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)NCCc1cn2ccccc2n1,test_scaffolds
O=C(NCC#Cc1ccccc1)NCC1CCCC1,test_scaffolds
CCOCc1ccccc1CNC(=O)NCc1cccc(Cl)c1,test_scaffolds
CCOCc1ccc(CNC(=O)N(C)Cc2ccc(C#N)cc2)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1sccc1-n1cnnn1,test_scaffolds
CN(CCCc1ccccc1)C(=O)c1c(F)cccc1F,test_scaffolds
CC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)NCCC2CCCCC2)CC1,test_scaffolds
O=C(NCCNc1ncc(Cl)cc1Cl)NCC1CCOC1,test_scaffolds
CC1CC1CNC(=O)NCCNc1ncc(Cl)cc1Cl,test_scaffolds
Cc1cc(C(C)NC(=O)N(C)Cc2cnn(C)c2)c(C)s1,test_scaffolds
CC1(C)C2CCC1(C)C(NC(=O)N1CCCC(O)C1)C2,test_scaffolds
O=C(NCCc1ccsc1)N1CCc2sccc2C1,test_scaffolds
O=C(NCC(F)(F)F)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CC(NC(=O)C1CCCN(C(N)=O)C1)c1cccc(OC(F)F)c1,test_scaffolds
Cc1cccc(NC(=O)c2n[nH]c3ccccc23)c1C(=O)N1CCCC1,test_scaffolds
O=C(CCn1cncn1)N1CCCC1c1ccsc1,test_scaffolds
COc1ccc2c(CC(=O)N3CCCC3c3ccsc3)coc2c1,test_scaffolds
COCCCNc1ccc(-c2nc(-c3ccccc3)no2)nn1,test_scaffolds
CCN(CC)c1ccc(-c2nc(-c3ccccc3)no2)nn1,test_scaffolds
COCCNc1ccc(-c2nc(-c3ccc(C)cc3)no2)nn1,test_scaffolds
COCCNc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)nn1,test_scaffolds
CCNc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)nn1,test_scaffolds
COCCCNc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)nn1,test_scaffolds
CCCNc1ccc(-c2nc(-c3ccc(F)cc3)no2)nn1,test_scaffolds
COCCNc1ccc(-c2nc(-c3ccc(F)cc3)no2)nn1,test_scaffolds
O=C1CC(C(=O)N2CCCC2c2ccsc2)CN1CC1CC1,test_scaffolds
COC(=O)c1c(-c2ccc(F)cc2)noc1NCc1ccccn1,test_scaffolds
COCCNc1ccc(-c2nc(-c3ccccc3)no2)nn1,test_scaffolds
COC(=O)c1c(-c2cccc(Cl)c2)noc1NCc1ccccn1,test_scaffolds
O=C(NCCn1c(C(F)(F)F)nc2cccnc21)c1cccs1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)NCC(F)(F)F)cc2)cs1,test_scaffolds
CCCCC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
O=C(NC(CN1CCCC1=O)c1cccc(C(F)(F)F)c1)C1CC1,test_scaffolds
CC1CCCC(NC(=O)NCCc2nc3ccccc3[nH]2)C1,test_scaffolds
Cc1noc(C)c1CC(=O)N(C)Cc1csc2ccccc12,test_scaffolds
Cc1nc(CC(=O)N(C)Cc2csc3ccccc23)cs1,test_scaffolds
CS(=O)(=O)c1ccc(CNC(=O)N(Cc2ccco2)C2CC2)cc1,test_scaffolds
COc1cc(C(C)NC(=O)C2CC2C)cc(OC)c1OC,test_scaffolds
O=C(Cn1cnnn1)NCc1cccc(OCc2ccccn2)c1,test_scaffolds
CN1CC(C(=O)NCc2cccc(OCc3ccccn3)c2)CC1=O,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cnc3sccn3c2=O)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cnc3sccn3c2=O)s1,test_scaffolds
COCc1ccccc1NC(=O)CCn1cncn1,test_scaffolds
COCc1ccccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
O=C(Cn1ncc2ccccc2c1=O)N(CC1CCOC1)C1CC1,test_scaffolds
Cc1nn(CC(=O)N(CC2CCOC2)C2CC2)c(=O)c2ccccc12,test_scaffolds
Cc1nc2ccc(C(=O)N(CC3CCOC3)C3CC3)cc2nc1C,test_scaffolds
Cc1cccc(OCCC(=O)N(CC2CCOC2)C2CC2)c1C,test_scaffolds
CCC(C)(CNC(=O)N(C)Cc1c(C)noc1C)N1CCOCC1,test_scaffolds
NC(=O)C1CCN(C(=O)NCc2ncc(-c3ccccc3)o2)C1,test_scaffolds
Cn1nccc1CNC(=O)N1CCCC1c1ccc(F)cc1,test_scaffolds
Cn1nccc1CNC(=O)N1CCCC1c1ccccc1,test_scaffolds
Cn1nccc1CNC(=O)N1CCN(CC(=O)NC2CC2)CC1,test_scaffolds
CCc1ccc(CNC(=O)N2CCN(C(=O)COC)CC2)s1,test_scaffolds
CCOC(=O)N1CCN(C(=O)NCc2ccc(CC)s2)CC1,test_scaffolds
CCc1ccc(CNC(=O)N(C)CCc2ccccn2)s1,test_scaffolds
CC(CNC(=O)CCn1cncn1)N(C)c1ccccc1,test_scaffolds
CC(CNC(=O)c1cnc2n(c1=O)CCS2)N(C)c1ccccc1,test_scaffolds
CC(CNC(=O)CCC(=O)N1CCOCC1)N(C)c1ccccc1,test_scaffolds
CC(CNC(=O)Cn1cnnn1)N(C)c1ccccc1,test_scaffolds
Cc1cc2c(o1)CC(C)(C)CC2NC(=O)N(C)CCc1ccccn1,test_scaffolds
COc1ncccc1NC(=O)NC(C)c1nncn1C,test_scaffolds
CC(NC(=O)N(C)Cc1ccc2c(c1)OCCO2)c1nncn1C,test_scaffolds
CCN(Cc1ccc2c(c1)OCCO2)C(=O)NC(C)c1nncn1C,test_scaffolds
Cc1cc(CN(C)C(=O)NC(C)c2nncn2C)no1,test_scaffolds
CC(NC(=O)N(CC1CCOC1)C1CC1)c1nncn1C,test_scaffolds
CCOc1ncccc1NC(=O)NC(C)c1nncn1C,test_scaffolds
CC(NC(=O)NCC1(c2ccc(F)cc2)CCCC1)c1nncn1C,test_scaffolds
CC(NC(=O)Nc1ccc(OCC(F)(F)F)nc1)c1nncn1C,test_scaffolds
CC(NC(=O)N(C)Cc1ccccc1N1CCCC1)c1nncn1C,test_scaffolds
CC(NC(=O)N1CCN(Cc2cccs2)CC1)c1nncn1C,test_scaffolds
CCn1cnnc1CNC(=O)N(C)Cc1ccc2c(c1)OCCO2,test_scaffolds
CCN(Cc1ccc2c(c1)OCCO2)C(=O)NCc1nncn1CC,test_scaffolds
CCn1cnnc1CNC(=O)N(C)Cc1cc(C)on1,test_scaffolds
CCn1cnnc1CNC(=O)N(CC1CCOC1)C1CC1,test_scaffolds
CCn1cnnc1CNC(=O)N(C)Cc1ccccc1N1CCCC1,test_scaffolds
CCn1cnnc1CNC(=O)N1CCN(Cc2cccs2)CC1,test_scaffolds
CCOc1cc(NC(=O)NC(C)C2CCCO2)ccc1OC,test_scaffolds
O=C(Cn1ccccc1=O)NCc1cnn(Cc2ccccc2)c1,test_scaffolds
O=C(NCc1cnn(Cc2ccccc2)c1)C1(c2ccc(F)cc2)CC1,test_scaffolds
NC(=O)CCCNC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
NC(=O)CCCNC(=O)Cc1cccc2cccnc12,test_scaffolds
CC(NC(=O)N(Cc1ccccc1)Cc1ccco1)C1CCCO1,test_scaffolds
CC(NC(=O)N1CCCCCC1)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)N(C)Cc2ccc(F)cc2)cc1,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)N(C)Cc2ccccc2C)cc1,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)N2CCc3ccccc3C2)cc1,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)N(C)Cc2ccccc2)cc1,test_scaffolds
CN(CC(N)=O)C(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
CN(CC(N)=O)C(=O)c1ccc(-c2ccc(Cl)cc2)s1,test_scaffolds
CN(CC(N)=O)C(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
CN(CC(N)=O)C(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CN(CC(N)=O)C(=O)Cc1csc(-c2ccco2)n1,test_scaffolds
CC(NC(=O)Nc1cn[nH]c1)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
Cc1cc(CN2CCN(C(=O)NCc3sccc3C)CC2)no1,test_scaffolds
COCCn1cc(NC(=O)NCc2sccc2C)cn1,test_scaffolds
Cc1ccsc1CNC(=O)NCCNc1ncccn1,test_scaffolds
Cc1ccsc1CNC(=O)NCCc1cnn(C)c1,test_scaffolds
CC(c1cccs1)N(C)C(=O)NCCc1cnn(C)c1,test_scaffolds
Cn1cc(CCNC(=O)N2CCCC2c2ccsc2)cn1,test_scaffolds
Cn1cc(CCNC(=O)Nc2ccc3c(c2)OC(C)(C)O3)cn1,test_scaffolds
Cn1cc(CCNC(=O)N2CCN(Cc3ccsc3)CC2)cn1,test_scaffolds
CCCC(C)C(=O)N1CCN(Cc2ccc(C(N)=O)cc2)CC1,test_scaffolds
CCCC(=O)N1CCN(Cc2ccc(C(N)=O)cc2)CC1,test_scaffolds
CC(C)CCC(=O)N1CCN(Cc2ccc(C(N)=O)cc2)CC1,test_scaffolds
CC(C)Oc1cccc(C(C)NC(=O)C2CCCN(C(N)=O)C2)c1,test_scaffolds
CC(Cc1cccc(Cl)c1)NC(=O)C1CCCO1,test_scaffolds
CC1CCCCN1C(=O)NC1CCCc2c1cnn2C,test_scaffolds
CC1CCCCC1OCCNC(=O)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
CC1CCCCC1OCCNC(=O)COc1ccccc1C#N,test_scaffolds
CC1CCCCC1OCCNC(=O)C1Cc2ccccc2C(=O)O1,test_scaffolds
CC1CCCCC1OCCNC(=O)COc1ccc(F)cc1,test_scaffolds
O=C(NCCNc1cnccn1)NC1CCCN(c2ncccn2)C1,test_scaffolds
O=C(NCCNc1cnccn1)Nc1nncs1,test_scaffolds
O=C(NCCNc1cnccn1)Nc1ccccc1Cl,test_scaffolds
Cc1cc(NC(=O)NCCNc2cnccn2)n(C)n1,test_scaffolds
Cc1nnc(NC(=O)NCCNc2cnccn2)s1,test_scaffolds
O=C(NCCNc1cnccn1)NCc1ccoc1,test_scaffolds
Cc1ccc(NC(=O)NCCNc2cnccn2)cc1,test_scaffolds
CC1CCCCC1OCCNC(=O)c1cnn2cccnc12,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)NCC(C)N1CC(C)OC(C)C1,test_scaffolds
Cc1nccn1-c1cc(CNC(=O)c2ccn(C)c(=O)c2)ccn1,test_scaffolds
Cc1nccn1-c1cc(CNC(=O)CN2CCCCCC2=O)ccn1,test_scaffolds
CCn1cnnc1CNC(=O)Cc1coc2cc(C)c(C)cc12,test_scaffolds
CCn1cnnc1CNC(=O)c1cc2c(C)cc(C)cc2[nH]1,test_scaffolds
CCn1cnnc1CNC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
CCn1cnnc1CNC(=O)Cc1cccc2ccccc12,test_scaffolds
CCn1cnnc1CNC(=O)CCNC(=O)c1ccc(F)cc1F,test_scaffolds
CCn1cnnc1CNC(=O)CC(C)NC(=O)c1ccccc1,test_scaffolds
CCn1cnnc1CNC(=O)Cc1coc2cc(C)ccc12,test_scaffolds
CCn1cnnc1CNC(=O)Cc1coc2cc(C)c(C(C)C)cc12,test_scaffolds
CCn1cnnc1CNC(=O)c1sccc1-c1ccccc1,test_scaffolds
CCn1cnnc1CNC(=O)C1CC(=O)N(Cc2ccco2)C1,test_scaffolds
CCn1cnnc1CNC(=O)c1sc(C)nc1C,test_scaffolds
CCn1cnnc1CNC(=O)c1ccc(-n2nc(C)cc2C)cc1,test_scaffolds
CCn1cnnc1CNC(=O)CCc1c[nH]c2ccccc12,test_scaffolds
CCn1cnnc1CNC(=O)CSc1ccc(C(F)(F)F)cn1,test_scaffolds
CCn1cnnc1CNC(=O)c1sc(-c2cccs2)nc1C,test_scaffolds
CCn1cnnc1CNC(=O)c1cc(Cl)c[nH]1,test_scaffolds
CCn1cnnc1CNC(=O)c1csc(-c2ccc(OC)cc2)n1,test_scaffolds
CCc1nnsc1C(=O)NCc1nncn1CC,test_scaffolds
CCn1cnnc1CNC(=O)c1sccc1-c1ccc(C)cc1,test_scaffolds
CCn1cnnc1CNC(=O)C1COc2ccc(Cl)cc2C1,test_scaffolds
CCn1cnnc1CNC(=O)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
CCn1cnnc1CNC(=O)c1csc(-c2cccc(Cl)c2)n1,test_scaffolds
CCn1cnnc1CNC(=O)Cn1nnc2ccccc2c1=O,test_scaffolds
CCn1cnnc1CNC(=O)c1csc(-c2ccccc2)n1,test_scaffolds
CCn1cnnc1CNC(=O)c1scnc1C,test_scaffolds
CCn1cnnc1CNC(=O)c1ccc(-n2cccn2)cc1,test_scaffolds
CCn1cnnc1CNC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CCn1cnnc1CNC(=O)c1ccc(Cn2cccn2)cc1,test_scaffolds
CCn1cnnc1CNC(=O)C1CC(=O)Nc2ccccc21,test_scaffolds
CCn1cnnc1CNC(=O)Cc1c[nH]c2ccccc12,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)C1CCCCC1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)CCOc1ccccc1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)CCOc1ccccc1F,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)CCc1c(C)noc1C,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)c1cc(-c2ccccc2)on1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)CCCc1ccccc1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)CCOc1ccc(F)cc1,test_scaffolds
O=C(NCCOc1cccc(Cl)c1)c1cc(Cl)c[nH]1,test_scaffolds
Cc1ccc(C(=O)NCCOc2cccc(Cl)c2)n1C,test_scaffolds
Cc1cccc(C)c1OCCNC(=O)c1cc(Cl)c[nH]1,test_scaffolds
COCc1cccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)c1,test_scaffolds
COCc1cccc(CNC(=O)C2CCCN(C(C)=O)C2)c1,test_scaffolds
CN(C)C(=O)CCNC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CN(C)C(=O)CCNC(=O)N1CCC(CCc2ccccc2)CC1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)NCCC(=O)N(C)C)CC2)c1,test_scaffolds
COc1ccccc1S(=O)(=O)N1c2ccccc2CC1C,test_scaffolds
CN(Cc1ccccc1)C(=O)NCc1cccc(S(N)(=O)=O)c1,test_scaffolds
CC1CCCC(NC(=O)N2CCN(c3nccs3)CC2)C1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NC2CCCC(C)C2)cc1,test_scaffolds
Cc1csc(N2CCN(C(=O)NC3CCCC(C)C3)CC2)n1,test_scaffolds
CCn1cc(NC(=O)NCc2cc(Br)cs2)cn1,test_scaffolds
O=C(NCc1cc(Br)cs1)Nc1cn[nH]c1,test_scaffolds
CC1CC1CNC(=O)NCc1cc(Br)cs1,test_scaffolds
Cc1c(C(=O)Nc2cccc(N3CCNC3=O)c2)cnn1C,test_scaffolds
Cc1ncsc1C(=O)Nc1cccc(N2CCNC2=O)c1,test_scaffolds
CC(C(=O)Nc1cccc(N2CCNC2=O)c1)n1cncn1,test_scaffolds
NC(=O)C1(CNC(=O)Nc2ccc(-n3cncn3)nc2)CCOCC1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)Cc2cc3ccccc3[nH]c2=O)CC1,test_scaffolds
O=C(NCCNC(=O)C1CC1)c1cnc(-c2ccccc2)s1,test_scaffolds
CCN1CCN(C(=O)c2ccnc(N(C)C)c2)CC1,test_scaffolds
Cc1nn(-c2ccccc2)cc1CCCNC(=O)N1CCCC1,test_scaffolds
O=C(Cc1cc2ccccc2[nH]c1=O)NCc1ccncc1,test_scaffolds
CC(c1cccs1)N(C)C(=O)NCCNc1ncccn1,test_scaffolds
CCOCCCC(=O)Nc1ccc2ccccc2n1,test_scaffolds
O=C(NCCNc1ncccn1)Nc1nccs1,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)NCCNc2ncccn2)CC1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2cc(C)on2)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NCCOc2cccc(F)c2)cc1,test_scaffolds
CN(CCc1ccccn1)C(=O)NCCOc1cccc(F)c1,test_scaffolds
O=C(NCC1CCOC1)N1CCN(c2cnccn2)CC1,test_scaffolds
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)NCC1CCOC1,test_scaffolds
O=C(NCC1CCOC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,test_scaffolds
N#Cc1ccc(N2CCCN(C(=O)NCC3CCOC3)CC2)cc1,test_scaffolds
O=C(NCCc1cc(F)cc2c1OCOC2)Nc1nncs1,test_scaffolds
O=C(CC1CCCO1)N1CCCC1c1nc2ccccc2s1,test_scaffolds
CC(=O)Nc1cc(C(=O)N2CCCC2c2ccccc2)ccc1C,test_scaffolds
COc1cc(CNC(=O)Cc2cc3ccccc3[nH]c2=O)ccn1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2cccc3cnccc23)c1,test_scaffolds
CCc1ccc(OCC(=O)N2CCC(C(=O)OC)CC2)cc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccc(CC)cc2)CC1,test_scaffolds
CCc1ccc(OCC(=O)N2CCCC(C)C2)cc1,test_scaffolds
CCc1ccc(OCC(=O)NCC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccc(C)c(NC(C)=O)c2)s1,test_scaffolds
CCOc1ccccc1OCC(=O)N1CC(C)CC(C)C1,test_scaffolds
CCOc1ccccc1OCC(=O)N1CCC(C(=O)OC)CC1,test_scaffolds
CC(=O)Nc1cc(C(=O)NC(C2CC2)C2CC2)ccc1C,test_scaffolds
CCOc1ccccc1OCC(=O)N1CCCCC1CC,test_scaffolds
CCOc1ccccc1OCC(=O)N1CCC(C)CC1,test_scaffolds
CCOc1ccccc1OCC(=O)N1CCCCC1,test_scaffolds
NS(=O)(=O)Nc1cccc(NC(=O)CCCc2ccccc2)c1,test_scaffolds
O=C(CCSc1nnc(-c2cccnc2)o1)Nc1ccc(F)cc1,test_scaffolds
NC(=O)CCCNC(=O)Nc1cccc2ncccc12,test_scaffolds
O=C1CCCCCN1CCNC(=O)N1CCc2sccc2C1,test_scaffolds
Cc1ccsc1CN(C)C(=O)NCCN1CCCCCC1=O,test_scaffolds
CC(=O)Nc1cc(C(=O)NCc2ccc3ccccc3c2)ccc1C,test_scaffolds
CC(C)NC(=O)N1CCCC(C(=O)N(C)Cc2cccc(C#N)c2)C1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCc2ccnn2C)ccc1C,test_scaffolds
CCCc1c(C(=O)NCc2ccnn2C)cnn1Cc1ccccc1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)NCc1ccoc1,test_scaffolds
CN(CC1COc2ccccc2O1)C(=O)NCc1ccoc1,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)NCc2ccoc2)n1,test_scaffolds
O=C(NCc1ccoc1)N1CCN(Cc2ccsc2)CC1,test_scaffolds
Cc1cc(CN(C)C(=O)c2cnc(-c3ccccc3)s2)no1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)CC3CCCO3)cn2)n1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3c(C)noc3C)CC2)c(O)c1,test_scaffolds
O=C(NCc1ncc(-c2ccccc2)o1)c1cc(=O)c2ccccc2o1,test_scaffolds
O=C(Cn1ccccc1=O)NCc1ncc(-c2ccccc2)o1,test_scaffolds
Cn1cc(S(=O)(=O)NCC(=O)NCC2CCC2)cn1,test_scaffolds
CCC1CCCN(C(=O)NCC(C)Cn2nc(C)cc2C)C1,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)N2CCCC(C)C2)n1,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)N2CC(C)CC(C)C2)n1,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)N2CCCC(O)C2)n1,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)N2CCC(C)CC2)n1,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)N2CCCCC2C)n1,test_scaffolds
CC1CC1CNC(=O)N1CCN(Cc2nnc3n2CCCCC3)CC1,test_scaffolds
CC1CC1CNC(=O)N1CCCC1c1ccncc1,test_scaffolds
CC1CC1CNC(=O)N1CCN(S(=O)(=O)N(C)C)CC1,test_scaffolds
CC1CC1CNC(=O)N1CCN(c2cc(C#N)ccn2)CC1,test_scaffolds
CC1CC1CNC(=O)NCCNc1ncccc1C#N,test_scaffolds
O=C(Nc1cn[nH]c1)NC1CCCN(c2ncccn2)C1,test_scaffolds
O=C(Nc1ccncc1)NC1CCCN(c2ncccn2)C1,test_scaffolds
CCC1CCCN(C(=O)Cc2cc3ccccc3[nH]c2=O)C1,test_scaffolds
CCN(Cc1ccco1)C(=O)NC1CCCN(c2ncccn2)C1,test_scaffolds
CSc1ncc(Cl)c(C(=O)NCCNc2ncccn2)n1,test_scaffolds
O=C(CSc1ccncc1)NCCNc1ncccn1,test_scaffolds
CN1CCC(C(=O)NCCNc2ncccn2)CC1=O,test_scaffolds
CC(C(=O)NCCNc1ncccn1)n1cncn1,test_scaffolds
O=C(NCCNc1ncccn1)C1CC(=O)N(Cc2ccco2)C1,test_scaffolds
O=C(NCCNc1ncccn1)c1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1nc2ccc(Cl)cc2cc1C(=O)N(C)CC(N)=O,test_scaffolds
CN(Cc1ccccc1)C(=O)NCc1ccccc1NS(C)(=O)=O,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)CCn2cncn2)c1,test_scaffolds
O=C(CCNC(=O)C1CCCC1)NCc1cccnc1-n1cncn1,test_scaffolds
CC(C)c1nc(CC(=O)NCc2cccnc2-n2cncn2)cs1,test_scaffolds
O=C(NCc1cccnc1-n1cncn1)c1csc2c1CCCC2,test_scaffolds
Cc1ccc(NC(=O)C(C)C)cc1NC(=O)CCn1cncn1,test_scaffolds
CCc1ccc(CNC(=O)CCC(=O)N2CCOCC2)s1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)N(C)Cc2ccccc2)c1,test_scaffolds
COc1ncccc1NC(=O)NC1CCCc2c1cnn2CCO,test_scaffolds
O=C(Nc1cccnc1)NC1CCCc2c1cnn2CCO,test_scaffolds
O=C(Nc1ccccn1)NC1CCCc2c1cnn2CCO,test_scaffolds
COc1ccc(NC(=O)NC2CCCc3c2cnn3CCO)cn1,test_scaffolds
Cc1cccnc1NC(=O)NC1CCCc2c1cnn2CCO,test_scaffolds
CCN(CC)C(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
O=C1OC(Nc2nonc2-c2ccccc2)c2ccccc21,test_scaffolds
COc1ccc(-c2nonc2NC2OC(=O)c3ccccc32)cc1,test_scaffolds
CC12COC3(C(=O)NCC4CCCO4)CC1CCC32C,test_scaffolds
CC12COC3(C(=O)NCCN4CCOCC4)CC1CCC32C,test_scaffolds
CCOC(=O)Cn1ncc(N2CC(C)OC(C)C2)c(Cl)c1=O,test_scaffolds
CCn1ncc(N2CC(C)OC(C)C2)c(Cl)c1=O,test_scaffolds
CN(C)c1ccc(C(=O)N2CCCN(c3ccccc3C#N)CC2)cn1,test_scaffolds
N#Cc1ccccc1N1CCCN(C(=O)CCc2ccccc2O)CC1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)C(CC)c2ccccc2)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)C2(C)CC2(Cl)Cl)cc1,test_scaffolds
CC1CC1C(=O)NCc1ccccc1NS(C)(=O)=O,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)C2CC2C)cc1,test_scaffolds
CCN(CC)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC(C)CN1CCOCC1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)NC(C)CN3CCOCC3)cs2)o1,test_scaffolds
CC(NC(=O)Nc1ccncc1)c1ccc2c(c1)CC(=O)N2,test_scaffolds
CCNS(=O)(=O)c1ccc(OC)c(C(=O)Nc2nncs2)c1,test_scaffolds
CC(NC(=O)Nc1ccccn1)c1ccc2c(c1)CC(=O)N2,test_scaffolds
Cc1cccnc1NC(=O)NC(C)c1ccc2c(c1)CC(=O)N2,test_scaffolds
CC1CC1C(=O)NCCNc1ncc(Cl)cc1Cl,test_scaffolds
CC(=O)N1CCCC1C(=O)NCCNc1ncc(Cl)cc1Cl,test_scaffolds
O=C(NCCNc1ncc(Cl)cc1Cl)c1ccc2cc[nH]c2c1,test_scaffolds
Cc1ccc(O)c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1,test_scaffolds
O=C(CC1CCCO1)NCc1cccc(C(=O)N2CCCC2)c1,test_scaffolds
CC(C)n1cnnc1SCC(=O)Nc1nc(-c2ccco2)cs1,test_scaffolds
Cn1cc(-c2nc(Cn3nnc(-c4ccccc4)n3)cs2)cn1,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)c1cnn(-c2ccccc2)n1,test_scaffolds
CCCn1nc(C(=O)Nc2cccnc2-n2ccnc2C)ccc1=O,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)c1cc2ccccc2o1,test_scaffolds
Cc1nn(C)c2ncc(C(=O)Nc3cccnc3-n3ccnc3C)cc12,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)CSc1ccc(F)cc1,test_scaffolds
Cc1ccccc1SCC(=O)Nc1cccnc1-n1ccnc1C,test_scaffolds
CCc1sc(C(=O)Nc2cccnc2-n2ccnc2C)cc1C,test_scaffolds
Cc1ccc(SCC(=O)Nc2cccnc2-n2ccnc2C)cc1,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)CSc1ccccc1F,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3nccnc3c2)cc1OC,test_scaffolds
O=C(Nc1ccc2nccnc2c1)C1CC(=O)N(C2CCCC2)C1,test_scaffolds
O=C(Cc1ccccc1F)Nc1ccc2nccnc2c1,test_scaffolds
Cc1ccc(C(=O)Nc2cc(-n3cnnn3)ccc2F)cn1,test_scaffolds
CCn1cc(NC(=O)Cn2c(=O)n(CC)c3ccccc32)ccc1=O,test_scaffolds
CCn1cc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)ccc1=O,test_scaffolds
CN(Cc1csc2ccccc12)C(=O)CCCNC(=O)C1CC1,test_scaffolds
CCn1cc(NC(=O)c2sc(-c3ccsc3)nc2C)ccc1=O,test_scaffolds
CCn1cc(NC(=O)C2C3CC4CC(C3)CC2C4)ccc1=O,test_scaffolds
CCn1cc(NC(=O)C2c3ccccc3Oc3ccccc32)ccc1=O,test_scaffolds
CCn1cc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)ccc1=O,test_scaffolds
CCC(=O)Nc1ccc(C)c(NC(=O)CCn2cncn2)c1,test_scaffolds
CCCn1cc(NC(=O)Cc2c[nH]c3ccccc23)ccc1=O,test_scaffolds
O=C(NCc1cnn(Cc2ccccc2)c1)c1ccc2[nH]cnc2c1,test_scaffolds
Cc1noc(C)c1C(=O)NCc1cnn(Cc2ccccc2)c1,test_scaffolds
CC1CCCCC1OCCNC(=O)Cc1cc2ccccc2[nH]c1=O,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)C2CC2C)c1,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)N(C)Cc1ccccc1,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)NC(C)c1ccccc1,test_scaffolds
CCn1c(=O)[nH]c2cc(C(=O)Nc3nccs3)ccc2c1=O,test_scaffolds
CCn1c(=O)[nH]c2cc(C(=O)Nc3nc(C)cs3)ccc2c1=O,test_scaffolds
Cc1nn(CC(=O)N2CCc3ccccc32)c(C)c1Cl,test_scaffolds
CCn1c(=O)[nH]c2cc(C(=O)Nc3ncc(C)s3)ccc2c1=O,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)NC(C)c1ccc(F)cc1,test_scaffolds
CCn1cnnc1CNC(=O)c1ccccc1Oc1ccccc1,test_scaffolds
CCn1cnnc1CNC(=O)c1cc2c(F)cccc2[nH]1,test_scaffolds
CCn1cnnc1CNC(=O)c1cc2cc(Cl)ccc2[nH]1,test_scaffolds
CCn1cnnc1CNC(=O)c1cc2ccc(Cl)cc2[nH]1,test_scaffolds
CCn1cnnc1CNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O,test_scaffolds
CCn1cnnc1CNC(=O)c1csc(Cc2ccccc2)n1,test_scaffolds
CCn1cnnc1CNC(=O)CCNC(=O)C1CCCC1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)NCc2nncn2CC)c1C,test_scaffolds
CCc1[nH]c(C(=O)NCc2nncn2CC)c(C)c1C(=O)OC,test_scaffolds
CCn1cnnc1CNC(=O)Cc1coc2c(C)c(C)ccc12,test_scaffolds
CCn1c(SCCS(=O)c2ccccc2)nnc1-c1ccco1,test_scaffolds
Cn1c(SCCS(=O)c2ccccc2)nc2ccccc21,test_scaffolds
COc1ccc2nc(SCCS(=O)c3ccccc3)[nH]c2c1,test_scaffolds
Nn1c(SCCS(=O)c2ccccc2)nnc1-c1ccco1,test_scaffolds
Cn1c(SCCS(=O)c2ccccc2)nnc1-c1ccco1,test_scaffolds
O=S(CCSc1nc2ccccc2[nH]1)c1ccccc1,test_scaffolds
Cc1ccc2nc(SCCS(=O)c3ccccc3)[nH]c2c1,test_scaffolds
Cc1ccc2[nH]c(SCCS(=O)c3ccccc3)nc2c1,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)NC(C)c1ccccc1F,test_scaffolds
Cn1cc(C(=O)NCC2(c3ccccc3)CC2)c(C(F)(F)F)n1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2cccc(C(C)C)c2)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2cc(C)ccc2C(C)C)CC1,test_scaffolds
CC(C)(C)c1ccccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)N(C)C(C)c1ccccc1,test_scaffolds
CCOc1ccc(-n2ncc(C(=O)NCC3CCOC3)c2C)nn1,test_scaffolds
CN(CCc1ccccn1)S(=O)(=O)c1cccs1,test_scaffolds
CN(CCc1ccccn1)S(=O)(=O)c1ccc2c(c1)CCC2,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1ccc(NC(C)=O)cc1,test_scaffolds
CCN(C(=O)CNC1=NS(=O)(=O)c2ccccc21)C1CCCC1,test_scaffolds
COc1ccc(-c2ccncc2)c(C(F)(F)F)c1,test_scaffolds
COc1cc(C(F)(F)F)ccc1-c1ccncc1,test_scaffolds
Cc1[nH]c(C(=O)N2CCOC3CCCCC32)c(C)c1C(=O)OC(C)C,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2cccc(O)c2)CC1,test_scaffolds
Cc1cnn(CC2CCN(C(=O)OC(C)(C)C)CC2)c1,test_scaffolds
CCOC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CS(=O)(=O)c1ncc(CO)n1CCCN1CCOCC1,test_scaffolds
O=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCCCC1,test_scaffolds
CCN(C(=O)CCc1c(C)noc1C)c1ccccc1,test_scaffolds
Cc1nc2ncnn2c(C)c1CCC(=O)OCc1cccc(F)c1,test_scaffolds
CC(OC(=O)CCNC(=O)c1cccs1)c1ccc(Cl)cc1,test_scaffolds
O=S(CCSc1ncn(-c2ccccc2)n1)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(S(C)(=O)=O)nc2)s1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)c2cccs2)cn1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)c2cccc3ccccc23)cn1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)CCc2c[nH]c3ccccc23)cn1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)C2CC3CCC2C3)cn1,test_scaffolds
O=C(Nc1cccnc1N1CCCC1)C1CCCC1,test_scaffolds
O=C(CCCc1cccs1)Nc1cccnc1N1CCCC1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1cccnc1N1CCCC1,test_scaffolds
Cc1n[nH]c(-c2ccccc2NC(=O)c2ccco2)n1,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1ccsc1C(=O)Nc1cccnc1-n1ccnc1C,test_scaffolds
COc1cccc(C(=O)N(C)CCCc2cc(-c3ccccc3)n[nH]2)c1,test_scaffolds
CN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)c1ccccc1,test_scaffolds
CCn1cc(NC(=O)c2cn(C)c3ccccc23)ccc1=O,test_scaffolds
CCn1cc(NC(=O)c2cc3ccccc3oc2=O)ccc1=O,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)Nc1cc(Cl)ccc1-n1cccn1,test_scaffolds
CCCn1cc(NC(=O)c2cn(CC)c3ccccc23)ccc1=O,test_scaffolds
CCC(C(=O)N1CCC(c2nnc3n2CCC3)CC1)c1ccccc1,test_scaffolds
Cn1cc(C(=O)N2CCC(c3nnc4n3CCC4)CC2)c2ccccc21,test_scaffolds
COc1cccc(CC(=O)N2CCC(c3nnc4n3CCC4)CC2)c1,test_scaffolds
O=C(CCCc1cccs1)N1CCC(c2nnc3n2CCC3)CC1,test_scaffolds
COc1ccccc1CC(=O)N1CCC(c2nnc3n2CCC3)CC1,test_scaffolds
Cc1cc(NC(=O)CCc2c(C)nn(CCC#N)c2C)[nH]n1,test_scaffolds
Cc1cc(NC(=O)CCc2c(C)nn(C)c2C)[nH]n1,test_scaffolds
Cc1cc(NC(=O)c2ccc(-n3ccnc3)nc2)[nH]n1,test_scaffolds
Cc1cc(NC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)n(C)n1,test_scaffolds
Cc1cc(NC(=O)c2cc(C)n(Cc3ccccn3)c2C)n(C)n1,test_scaffolds
Cc1cc(NC(=O)c2ccccc2OCc2c(C)noc2C)n(C)n1,test_scaffolds
O=C(NC(C(=O)Nc1ccccc1)c1ccccc1)c1cnccn1,test_scaffolds
NC(=O)CN(C(=O)Cc1c(F)cccc1Cl)C1CCCC1,test_scaffolds
NC(=O)CN(C(=O)Cc1cccc(C(F)(F)F)c1)C1CCCC1,test_scaffolds
COc1ccc(CC(=O)N(CC(N)=O)C2CCCC2)cc1OC,test_scaffolds
NC(=O)CN(C(=O)Cc1ccc(F)cc1)C1CCCC1,test_scaffolds
COc1cccc(CC(=O)N(CC(N)=O)C2CCCC2)c1,test_scaffolds
NC(=O)CN(C(=O)Cc1ccc(Br)cc1)C1CCCC1,test_scaffolds
Cc1ccccc1CC(=O)N(CC(N)=O)C1CCCC1,test_scaffolds
COc1ccc(CC(=O)N(CC(N)=O)C2CCCC2)c(OC)c1,test_scaffolds
NC(=O)CN(C(=O)c1cc(Cl)c2c(c1)OCO2)C1CCCC1,test_scaffolds
COc1ccc(CC(=O)N(CC(N)=O)C2CCCC2)cc1F,test_scaffolds
NC(=O)CN(C(=O)Cc1ccc(C(F)(F)F)cc1)C1CCCC1,test_scaffolds
Cc1cccc2c(=O)n(CC(=O)N(CC(N)=O)C3CCCC3)cnc12,test_scaffolds
O=C(Cc1csc(N2CCNC2=O)n1)Oc1ccccc1F,test_scaffolds
O=C(Cc1csc(N2CCNC2=O)n1)Oc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(OC(=O)Cc2csc(N3CCNC3=O)n2)cc1,test_scaffolds
O=C(Nc1nccs1)C1CCCN(c2nc3ccccc3s2)C1,test_scaffolds
CC(C)c1ccc(OC(=O)Cc2csc(N3CCNC3=O)n2)cc1,test_scaffolds
N#Cc1cccnc1NCCNC(=O)C1CCCCC1,test_scaffolds
c1ccc2sc(N3CCC(c4nnc5n4CCC5)CC3)nc2c1,test_scaffolds
COc1cccc(C(=O)N(C)C)c1OCC(=O)NCc1cccs1,test_scaffolds
CC(C)(C)c1nnnn1CC(=O)NCc1ccco1,test_scaffolds
CC(C)(C)c1nnnn1CC(=O)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1cccc(-c2noc(CN(C)Cc3cnc(C)s3)n2)c1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1,test_scaffolds
CC(=O)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NC(C)Cn2ccnc2)c1C,test_scaffolds
Cc1cccc(C)c1NC(=O)CN1CCN(C(C)CC#N)CC1,test_scaffolds
CC(CC#N)N1CCN(CC(=O)Nc2ccccc2Cl)CC1,test_scaffolds
Cc1cc(C2CCCN2C(=O)c2ccc(N3CCOCC3)nc2)on1,test_scaffolds
COC(=O)c1sccc1S(=O)(=O)N1CCOC2CCCCC21,test_scaffolds
O=S(=O)(c1cccs1)N1CCC(c2nnc3n2CCC3)CC1,test_scaffolds
CC(NS(=O)(=O)c1ccc2c(c1)CCO2)C(=O)N1CCCCC1,test_scaffolds
COc1ccc(CNc2nccc(C(F)(F)F)n2)cc1O,test_scaffolds
Cc1nccn1-c1ccc(NC(=O)CC2CCCCC2)cn1,test_scaffolds
Cc1nccn1-c1ccc(NC(=O)c2ccc3c(c2)CCC(=O)N3)cn1,test_scaffolds
CN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)c1cccc(C#N)c1,test_scaffolds
CCOc1ccc(C(=O)NCC(=O)N(C)C(C)c2ccncc2)cc1,test_scaffolds
CC(c1ccncc1)N(C)C(=O)CCN1C(=O)COc2ccccc21,test_scaffolds
CN(c1ccccc1)C1CCN(C(=O)CCCNC(=O)C2CC2)CC1,test_scaffolds
COc1ccc(CC(=O)NC2CCCc3c2cnn3C(C)(C)C)cc1,test_scaffolds
CC(C)(C)n1ncc2c1CCCC2NC(=O)CCc1ccccc1O,test_scaffolds
CC(C)(C)n1ncc2c1CCCC2NC(=O)c1nccnc1N,test_scaffolds
Cc1ccc(C(=O)NCCNc2ncccc2C#N)s1,test_scaffolds
N#Cc1cccnc1NCCNC(=O)c1cccs1,test_scaffolds
COc1ccc(CNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1O,test_scaffolds
CN(CC(=O)Nc1ccc2c(c1)OC(C)(C)O2)C(=O)c1ccccc1,test_scaffolds
Cc1nccn1-c1cc(CNC(=O)c2ccc[nH]c2=O)ccn1,test_scaffolds
Cc1cc(C2CCCN2C(=O)Cc2c(C)noc2C)on1,test_scaffolds
Cc1cc(C2CCCN2C(=O)CCc2c(C)noc2C)on1,test_scaffolds
O=C(NC1CCC(OCC(F)(F)F)CC1)c1ccc[nH]c1=O,test_scaffolds
Cc1ccccc1CC(=O)N1CCC(c2nnc3n2CCC3)CC1,test_scaffolds
O=C(Cc1cccc(F)c1)N1CCC(c2nnc3n2CCC3)CC1,test_scaffolds
Cc1ccc(CC(=O)N2CCC(c3nnc4n3CCC4)CC2)cc1,test_scaffolds
CCCC(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
Cc1cccc(NC(=O)C2CCCN(C(=O)CC(C)C)C2)n1,test_scaffolds
CCC(C)C(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
Cc1c(C(=O)NCc2ccncc2)oc2c1C(=O)CC(C)(C)C2,test_scaffolds
Cn1ccc(NC(=O)CCCC(=O)c2ccc(F)cc2)n1,test_scaffolds
Cc1c(C(=O)Nc2ccccc2O)oc2c1C(=O)CC(C)(C)C2,test_scaffolds
COc1cc(CNC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)ccn1,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)NC(C)c1cccc(F)c1,test_scaffolds
O=C(CNC(=O)c1csc(-c2ncccn2)n1)NC1CC1,test_scaffolds
O=C(NCC(=O)N1CCCC1)c1csc(-c2ncccn2)n1,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)NCCCn1cccn1,test_scaffolds
Cc1nn(CC(=O)NCCc2cccc3cccnc23)c(C)c1Cl,test_scaffolds
N#Cc1cccc(NC(=O)NCc2ccc(-n3cccn3)cc2)c1,test_scaffolds
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)C3CC=CCC3)c2)n1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCCc2c(F)cccc2F)cc1,test_scaffolds
O=C(NCCc1c(F)cccc1F)Nc1ccccc1,test_scaffolds
COc1ccccc1CN(C(=O)Nc1ccc(C(C)=O)cc1)C1CC1,test_scaffolds
COc1ccccc1CN(C(=O)Nc1ccccc1)C1CC1,test_scaffolds
O=C(Nc1nncs1)N1CCCC1c1cccc(Cl)c1,test_scaffolds
COc1cccc(NC(=O)N(Cc2ccccc2OC)C2CC2)c1,test_scaffolds
COc1ccccc1CN(C(=O)Nc1ccccc1OC)C1CC1,test_scaffolds
Cn1c(=O)n(CC(=O)Nc2ccccc2-n2cnnn2)c2ccccc21,test_scaffolds
O=C(Cc1noc2ccccc12)Nc1ccccc1-n1cnnn1,test_scaffolds
O=C(Nc1ccccc1-n1cnnn1)c1cnn(-c2ccccc2)n1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCc2ccncc2)cc1,test_scaffolds
Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NCCc1ccccc1,test_scaffolds
COc1ccc(C)cc1NC(=O)CCc1ccncc1,test_scaffolds
CC(C)Sc1ncccc1C(=O)NCc1ccco1,test_scaffolds
CC(C)Sc1ncccc1C(=O)N=c1sccn1C,test_scaffolds
CNS(=O)(=O)c1ccc(C)c(NC(=O)C2CCCCC2)c1,test_scaffolds
Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)Nc1cccnc1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCCNc1cccc(F)c1C#N,test_scaffolds
N#Cc1ccc(NC(=O)NCCc2c(F)cccc2F)cc1,test_scaffolds
COc1ccccc1CN(C(=O)Nc1ccc(C#N)cc1)C1CC1,test_scaffolds
CC(=O)c1cccc(NC(=O)N(C)CCc2ccccc2)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)NCCc2c(F)cccc2F)c1,test_scaffolds
Cc1csc(NC(=O)NCc2nc(-c3ccccc3)cs2)n1,test_scaffolds
Cc1csc(NC(=O)NCCS(=O)(=O)c2ccccc2)n1,test_scaffolds
COc1ccc(NC(=O)N(C)CCc2ccccc2)cc1OC,test_scaffolds
COc1ccc(NC(=O)NCCc2c(F)cccc2F)cc1OC,test_scaffolds
COc1ccc(NC(=O)N(Cc2cccc(F)c2)C2CC2)cc1OC,test_scaffolds
N#Cc1cccc(NC(=O)NCCc2c(F)cccc2F)c1,test_scaffolds
COc1ccccc1CN(C(=O)Nc1cccc(C#N)c1)C1CC1,test_scaffolds
O=C(Nc1ccccn1)c1ccccc1S(=O)(=O)N1CCCCC1,test_scaffolds
Cc1cc(C(=O)Nc2cccc3ccccc23)[nH]n1,test_scaffolds
O=C(Nc1nncs1)c1c(F)cccc1Cl,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(S(C)=O)cc2)s1,test_scaffolds
CC1CN(C(=O)C2CCN(C(=O)C(C)(C)C)CC2)CC(C)O1,test_scaffolds
O=C(CSc1ccc(C(F)(F)F)cn1)N1CCCC1,test_scaffolds
O=C(CCc1ccccc1F)NCC1CCCO1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)N2CCCC(C)C2)s1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)N2CC(C)CC(C)C2)s1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CC(C)CC(C)C1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)CCC(=O)c2ccc(C)s2)C1,test_scaffolds
CCc1ccc(CCC(=O)NCCc2ccccn2)cc1,test_scaffolds
Cc1cc(C(=O)NCCCc2ccccc2)cc(S(N)(=O)=O)c1C,test_scaffolds
Cc1ccc(C(=O)CCC(=O)N2CCCCC2C)s1,test_scaffolds
Cc1ccc(C(=O)NCCNc2cccc(F)c2C#N)s1,test_scaffolds
O=C(CC1C=CCC1)Nc1nnc(-c2ccccn2)[nH]1,test_scaffolds
O=C(Nc1nc(-c2ccccn2)n[nH]1)c1ccc2c(c1)CCC2,test_scaffolds
Cc1cccc(C)c1NC(=O)N(C)CCc1ccccc1,test_scaffolds
Cc1cccc(C)c1NC(=O)NCCc1c(F)cccc1F,test_scaffolds
Cc1cccc(C)c1NC(=O)N(Cc1cccc(F)c1)C1CC1,test_scaffolds
COc1ccccc1CN(C(=O)Nc1c(C)cccc1C)C1CC1,test_scaffolds
CN(CC1CC1)C(=O)Nc1nnc(C2CC2)s1,test_scaffolds
O=C(NCc1nc(C2CC2)no1)Nc1nnc(C2CC2)s1,test_scaffolds
Cn1cc(CCNC(=O)Nc2nnc(Cc3ccccc3)s2)cn1,test_scaffolds
Cc1cnc(NC(=O)NCc2nc(-c3ccccc3)cs2)s1,test_scaffolds
Cc1cnc(NC(=O)NCCS(=O)(=O)c2ccccc2)s1,test_scaffolds
CN(CCc1ccccc1)C(=O)Nc1ccc(S(C)(=O)=O)cc1,test_scaffolds
CCC(C)N(C)C(=O)Nc1cccc2ncccc12,test_scaffolds
CS(=O)(=O)c1ccc(OCCOc2cccc(C#N)c2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(OCCOc2ccccc2C#N)cc1,test_scaffolds
Cc1c(C(=O)C(C#N)c2nc3ccccc3[nH]2)cnn1-c1ccccc1,test_scaffolds
CCC1c2ccsc2CCN1C(=O)COc1cccc(C(N)=O)c1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OCCOc1ccc(C#N)cc1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OCC(=O)NC(C1CC1)C1CC1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OCc1coc(-c2ccccc2)n1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OCC(=O)N(C)Cc1cccs1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OCC(=O)NCc1cccs1,test_scaffolds
COc1ccc(OCCOc2cc(C(=O)N(C)C)ccc2C)cc1,test_scaffolds
N#CC(C(=O)C1CC1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OCC(=O)N1C(C)CCCC1C,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OCC(=O)N1CC(C)CC(C)C1,test_scaffolds
CN(c1ccc(OCCOc2ccc(C#N)cc2)cc1)S(C)(=O)=O,test_scaffolds
Cc1cccc(CN(C(=O)Nc2ccnn2C(C)C)C2CC2)c1,test_scaffolds
CN(c1ccc(OCCOc2ccc(F)cc2)cc1)S(C)(=O)=O,test_scaffolds
CC1CCCCN1C(=O)COc1ccc(N(C)S(C)(=O)=O)cc1,test_scaffolds
CN(c1ccc(OCCOc2ccccc2F)cc1)S(C)(=O)=O,test_scaffolds
CC(C)n1nccc1NC(=O)N(Cc1cccc(F)c1)C1CC1,test_scaffolds
COc1ccccc1CN(C(=O)Nc1ccnn1C(C)C)C1CC1,test_scaffolds
Cc1ccc(-c2nc(COc3cccc(S(C)(=O)=O)c3)co2)cc1,test_scaffolds
CS(=O)(=O)c1cccc(OCc2coc(-c3ccc(F)cc3)n2)c1,test_scaffolds
CS(=O)(=O)c1cccc(OCCOc2ccc(C#N)cc2)c1,test_scaffolds
CS(=O)(=O)c1cccc(OCCOc2ccccc2C#N)c1,test_scaffolds
Cc1nc(COc2cccc(S(C)(=O)=O)c2)no1,test_scaffolds
CS(=O)(=O)c1cccc(OCc2cc(-c3ccco3)on2)c1,test_scaffolds
CS(=O)(=O)c1cccc(OCCOc2ccccc2Cl)c1,test_scaffolds
CS(=O)(=O)c1cccc(OCC(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
N#CC(C(=O)Cc1noc2ccccc12)c1nc2ccccc2s1,test_scaffolds
CC1CCCN(C(=O)COc2cccc(S(C)(=O)=O)c2)C1,test_scaffolds
CC1CC(C)CN(C(=O)COc2cccc(S(C)(=O)=O)c2)C1,test_scaffolds
Cc1ccc2ncn(CC(=O)NC3CCCCCC3)c(=O)c2c1,test_scaffolds
CCC(C)N(C)C(=O)Nc1cccc2cccnc12,test_scaffolds
COc1cccc(CNC(=O)Nc2cccc3cccnc23)c1OC,test_scaffolds
CCOc1ccccc1CN(C)C(=O)Nc1cccc2cccnc12,test_scaffolds
CS(=O)c1ccc(C(=O)Oc2cccc(S(C)(=O)=O)c2)cc1,test_scaffolds
CCCc1nnc(NC(=O)NCC2(C(N)=O)CCOCC2)s1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)Nc3ccc4c(c3)OCCO4)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NC(C)c3ccccc3)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCc3ccc(Cl)cc3)cc12,test_scaffolds
NC(=O)COc1cccc(C(=O)Oc2ccccc2F)c1,test_scaffolds
COc1ccc(CCNC(=O)c2cnc3[nH]nc(C)c3c2)cc1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCc3ccc(Cl)cc3Cl)cc12,test_scaffolds
COc1ccc(CCNC(=O)c2cnc3[nH]nc(C)c3c2)cc1OC,test_scaffolds
COc1ccccc1CNC(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCc3ccc(F)cc3)cc12,test_scaffolds
Cc1ccc(OC(=O)c2cccc(OCC(N)=O)c2)cc1,test_scaffolds
Cc1ccccc1OC(=O)c1cccc(OCC(N)=O)c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCc3ccccc3Cl)cc12,test_scaffolds
CCOc1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCCc3ccc(F)cc3)cc12,test_scaffolds
Cc1ccc(CNC(=O)c2cnc3[nH]nc(C)c3c2)cc1,test_scaffolds
NC(=O)COc1cccc(C(=O)Oc2ccc3c(c2)CCC3)c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCc3ccccc3F)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCc3cccc(C(F)(F)F)c3)cc12,test_scaffolds
COCCN(Cc1ccccc1)C(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCCc3ccc(C(F)(F)F)cc3)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCc3ccccc3)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NC(C)c3cccc(Cl)c3)cc12,test_scaffolds
CCc1ccc(C(C)NC(=O)c2cnc3[nH]nc(C)c3c2)cc1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NC(C)c3ccc(F)c(F)c3)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCCc3cccc(Cl)c3)cc12,test_scaffolds
Cc1ccccc1CNC(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCCc3ccccc3F)cc12,test_scaffolds
O=C(Nc1ccccc1C(=O)NC1CC1)c1ccc2cc[nH]c2c1,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
CN(C(=O)c1ccc2cc[nH]c2c1)c1ccccc1,test_scaffolds
COc1ccc(OC)c(C(C)NC(=O)c2cnc3[nH]nc(C)c3c2)c1,test_scaffolds
COc1ccc(C(C)NC(=O)c2cnc3[nH]nc(C)c3c2)cc1F,test_scaffolds
COc1ccc(C)cc1C(C)NC(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NC(c3ccccc3)C(C)C)cc12,test_scaffolds
Cc1cc(C)cc(OCCN(C)C(=O)c2cnc3[nH]nc(C)c3c2)c1,test_scaffolds
Cc1ccc(OCCN(C)C(=O)c2cnc3[nH]nc(C)c3c2)cc1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(Cc3ccccc3)C(C)C)cc12,test_scaffolds
COC(=O)C1(NC(=O)c2ccc3cc[nH]c3c2)CCCCC1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)Nc3ccc(C(=O)N4CCCC4)cc3)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCc3ccc(C(=O)N(C)C)cc3)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(C)C(C)c3ccccc3)cc12,test_scaffolds
Cc1noc2ncc(C(=O)Nc3ccc(-n4ccnc4C)nc3)cc12,test_scaffolds
Cc1nccn1-c1ccc(NC(=O)c2ccc3c(c2)OCO3)cn1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccc(-n2ccnc2C)nc1,test_scaffolds
CC(C)(C)C(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(F)cc1,test_scaffolds
CN(Cc1cccc(O)c1)C(=O)Nc1nnc(C2CCCCC2)s1,test_scaffolds
O=C(Cc1cccc(F)c1)NCCS(=O)(=O)c1ccccc1,test_scaffolds
Cc1occc1C(=O)NCCS(=O)(=O)c1ccccc1,test_scaffolds
CCN(CCc1ccccc1)C(=O)Nc1ccc(NC(C)=O)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCCc2c(F)cccc2F)cc1,test_scaffolds
CCN(CCc1ccccc1)C(=O)Nc1cccc(NC(C)=O)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(Cc2cccc(C)c2)C2CC2)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCCc2c(F)cccc2F)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(Cc2cccc(F)c2)C2CC2)c1,test_scaffolds
CCN(CCc1ccccc1)C(=O)Nc1ccc(C(=O)NC)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)N(Cc2cccc(C)c2)C2CC2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCCc2c(F)cccc2F)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)N(Cc2cccc(F)c2)C2CC2)cc1,test_scaffolds
CC(C)c1nnc(NC(=O)NCC2(C(N)=O)CCOCC2)s1,test_scaffolds
CCN(CC1CCOC1)C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
NC(=O)c1ccc(NC(=O)N2CCCC2c2cccc(Cl)c2)cc1,test_scaffolds
NC(=O)c1ccc(NC(=O)N(Cc2cccc(F)c2)C2CC2)cc1,test_scaffolds
Cc1cccc(CN(C(=O)Nc2ccc(C(N)=O)cc2)C2CC2)c1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)N(C)CC3CC3)cc2)cs1,test_scaffolds
CN(CC1CC1)C(=O)Nc1cc2c(cc1Cl)OCCO2,test_scaffolds
CCS(=O)(=O)c1ccc(NC(=O)N(C)CCc2ccccc2)cc1,test_scaffolds
CCC(C)N(C)C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CN(CC1CC1)C(=O)Nc1cccc(NC(=O)c2cccs2)c1,test_scaffolds
C#Cc1cccc(NC(=O)N(Cc2ccccc2OC)C2CC2)c1,test_scaffolds
Cn1cc(CCCSc2nnc(-c3cccs3)n2C)cn1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(C)Cc3ccccc3)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N3CCN(c4ccccc4)CC3)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCc3cccnc3)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc12,test_scaffolds
COc1cccc(CNC(=O)c2cnc3[nH]nc(C)c3c2)c1,test_scaffolds
COc1ccc(CNC(=O)c2cnc3[nH]nc(C)c3c2)cc1OC,test_scaffolds
CCC(CNC(=O)c1cnc2[nH]nc(C)c2c1)c1ccccc1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(C)CCOc3ccccc3F)cc12,test_scaffolds
Cc1ccccc1OCCN(C)C(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
Cc1cc(CNC(=O)c2cnc3[nH]nc(C)c3c2)ccc1F,test_scaffolds
COc1ccc(CNC(=O)c2cnc3[nH]nc(C)c3c2)cn1,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3cnc4[nH]nc(C)c4c3)CC2)c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N3CCN(C)CC3c3ccccc3)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCCOc3ccccc3)cc12,test_scaffolds
CC1CN(Cc2nc(Cc3ccccc3)no2)CC(C)O1,test_scaffolds
c1ccc(Cc2noc(CN3CCOCC3)n2)cc1,test_scaffolds
O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)c1cnccn1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)c3ccoc3C)cc2F)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)c3ccoc3)cc2F)n1,test_scaffolds
CSc1cccc(NC(=O)c2cnns2)c1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1cnns1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)c1cnns1,test_scaffolds
O=C(Nc1cccc(Br)c1)c1cnns1,test_scaffolds
CN(C)S(=O)(=O)c1cccc(NC(=O)c2cnns2)c1,test_scaffolds
CCCCOC(=O)c1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnns1,test_scaffolds
O=C(Nc1ccc(Br)cc1F)c1cnns1,test_scaffolds
O=C(Nc1ccc(F)c(Cl)c1)c1cnns1,test_scaffolds
Cc1cc(NC(=O)c2cnns2)ccc1Br,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cnns2)c1,test_scaffolds
Cc1ccc(CC(=O)NCCC2=CCCCC2)cn1,test_scaffolds
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cnns1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)c1cnns1,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)c1cnns1,test_scaffolds
CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cnns1,test_scaffolds
COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cnns1,test_scaffolds
O=C(c1cnns1)N(Cc1ccco1)Cc1cccs1,test_scaffolds
Cc1cc(Br)ccc1NC(=O)c1cnns1,test_scaffolds
COc1cc(NC(=O)c2cnns2)c(OC)cc1Cl,test_scaffolds
CCCOc1ccccc1NC(=O)c1cnns1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)c2cnns2)c1,test_scaffolds
CCOc1ccc(OCC)c(NC(=O)c2cnns2)c1,test_scaffolds
NC(=O)CSc1ccccc1NC(=O)c1cnns1,test_scaffolds
O=C(Nc1ccccc1N1CCCC1=O)c1ccc(-c2cnco2)cc1,test_scaffolds
Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)c2cnns2)c1C,test_scaffolds
O=C(Nc1ccccc1OC(F)(F)F)c1cnns1,test_scaffolds
Cc1ccc(CC(=O)N2CCC(C)Sc3ccccc32)cn1,test_scaffolds
O=C(NCC1(c2ccccc2)CC1)c1cnns1,test_scaffolds
O=C(Nc1ccc(OCC(F)(F)F)cc1)c1cnns1,test_scaffolds
Cc1nc(C2(NC(=O)c3cnns3)CCCCC2)no1,test_scaffolds
O=C(Nc1ccccc1SCC(F)(F)F)c1cnns1,test_scaffolds
COc1ccc(NC(=O)c2cnns2)cc1OC(F)F,test_scaffolds
O=C(Nc1cc(Cl)ccc1OCC(F)(F)F)c1cnns1,test_scaffolds
O=C(Nc1cccc(OC(F)(F)F)c1)c1cnns1,test_scaffolds
O=C(NCCNc1cnccn1)Nc1ccccc1F,test_scaffolds
O=C(NCCNc1cnccn1)Nc1ccccc1,test_scaffolds
Cc1cccc(NC(=O)NCCNc2cnccn2)c1,test_scaffolds
O=C(NCCNc1cnccn1)Nc1ccc(F)cc1,test_scaffolds
O=C(NCCNc1cnccn1)Nc1cccc(Cl)c1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)c2cnns2)c1,test_scaffolds
Cc1ccc(CC(=O)Nc2cccnc2-n2cccn2)cn1,test_scaffolds
Cc1ccc(CC(=O)N2CCc3sccc3C2c2ccccc2)cn1,test_scaffolds
O=C(Nc1ccc(SC(F)F)cc1)c1cnns1,test_scaffolds
O=S(=O)(Nc1cccc(OCCn2cncn2)c1)c1ccccc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(Cc2ccccc2)C(C)C)c1C,test_scaffolds
O=C(Nc1ccc(-n2cccn2)c(F)c1)c1ccoc1,test_scaffolds
O=C(c1cc2ccccc2s1)N1CCC(CN2CCOCC2)CC1,test_scaffolds
Cc1ccc(CN(C(=O)Cn2ccc(=O)[nH]c2=O)C(C)C)o1,test_scaffolds
Cc1nc(-c2ccc(CC(=O)N(C)C)cc2)cs1,test_scaffolds
O=C(Cc1ccc(-n2cccc2)cc1)Nc1nc(-c2ccc[nH]2)cs1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(C(N)=O)c3ccccc3)CC2)on1,test_scaffolds
CN1CC(C(=O)N2CCN(Cc3cccnc3)CC2)CC1=O,test_scaffolds
CCN1CC(C(=O)N2CCN(Cc3cccnc3)CC2)CC1=O,test_scaffolds
CC(C)CCC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
Cc1nc(C)c(C(=O)NCCCN2CC(C)OC(C)C2)s1,test_scaffolds
CN(Cc1nc2ccccc2[nH]1)C(=O)C1(c2ccc(F)cc2)CC1,test_scaffolds
Cc1csc(CCNC(=O)c2ccc[nH]c2=O)n1,test_scaffolds
Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Oc1ccccc1,test_scaffolds
Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCc3ccncc3)c(C)c12,test_scaffolds
O=C(OCc1ccccc1)c1ccc(=O)n(-c2ccc(F)cc2)n1,test_scaffolds
O=C(NC1CCCCCC1)c1ccc(=O)n(-c2ccc(F)cc2)n1,test_scaffolds
CC(C)n1cnnc1SCC(=O)Oc1ccc(C#N)cc1Cl,test_scaffolds
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCCC1C(=O)N(C)C,test_scaffolds
COC(=O)C(C)(C)NC(=O)CSc1nc2ccccc2o1,test_scaffolds
Cc1nc(NC(=O)CSc2ccncc2)sc1-c1ccccc1,test_scaffolds
CC1COCCN1C(=O)CCc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CC(C)NC(=O)CSc1ccccc1C(=O)NCc1ccnn1C,test_scaffolds
CN(C)C(=O)CSc1ccccc1C(=O)NCc1ccnn1C,test_scaffolds
Cn1nccc1CNC(=O)c1ccc(CNC(N)=O)cc1,test_scaffolds
Cn1nccc1CNC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1,test_scaffolds
Cn1nccc1CNC(=O)Cc1csc(NC(=O)c2ccco2)n1,test_scaffolds
Cn1nccc1CNC(=O)c1ccc(S(C)=O)cc1,test_scaffolds
Cn1nccc1CNC(=O)c1ccccc1S(C)(=O)=O,test_scaffolds
Cn1nccc1CNC(=O)COc1ccc2c(c1)CCC(=O)N2,test_scaffolds
Cc1ccc(C(=O)NCc2ccnn2C)cc1NS(C)(=O)=O,test_scaffolds
CC(C)C(=O)Nc1ccc(C(=O)NCc2ccnn2C)cc1,test_scaffolds
Cn1cc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)cn1,test_scaffolds
Cc1c(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)cnn1C,test_scaffolds
Cn1ncc2c(NCCNc3cnccn3)ncnc21,test_scaffolds
CNC(=O)C1CN(Cc2cccc(C(N)=O)c2)c2ccccc2O1,test_scaffolds
CC(=O)N1CCN(C(=O)CC2CC3CCC2C3)CC1,test_scaffolds
CC1CC(C)CN(C(=O)C2(C)CC2(Cl)Cl)C1,test_scaffolds
CC1CC(C)CN(C(=O)CCC(=O)c2cccs2)C1,test_scaffolds
O=C(CSc1ccncc1)NCc1ccncc1,test_scaffolds
Cc1ccc(C)c(C(=O)CCC(=O)NCc2ccncc2)c1,test_scaffolds
O=C(CN1CCCCCC1=O)NCc1cccnc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)NCc2cccnc2)c(C)c1,test_scaffolds
CCOC(=O)C1CCN(C(=O)CCC(=O)c2cccs2)CC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)C(C)Oc2ccc(C)cc2)CC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(C)c2)CC1,test_scaffolds
CCCCn1nc(C(=O)N2CCC(C(=O)OCC)CC2)ccc1=O,test_scaffolds
O=C(CC1OC(=O)c2ccccc21)Nc1cccnc1,test_scaffolds
N#Cc1ccc(CSc2ccccc2C(=O)Nc2cccnc2)cc1,test_scaffolds
C=CCN(CC=C)C(=O)c1ccc2ccccc2n1,test_scaffolds
O=C(Cc1ccc2ccccc2c1)NCCCN1CCOCC1,test_scaffolds
CN(C)c1cccc(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
CN(C)c1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
Cc1cccc(C(=O)NCCCN2CCOCC2)c1C,test_scaffolds
O=C(NCCCN1CCOCC1)c1cc(=O)[nH]c2ccccc12,test_scaffolds
COc1cccc(CC(=O)NCCCN2CCOCC2)c1,test_scaffolds
O=C(Cc1ccccc1Cl)NCCCN1CCOCC1,test_scaffolds
CC(=O)Nc1cccc(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
O=C(NCCCN1CCOCC1)c1cccc(OC(F)F)c1,test_scaffolds
COc1cccc(C(=O)NCCCN2CCOCC2)c1OC,test_scaffolds
CC(NC(=O)COc1ccccc1)C(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)NC(C)C)cc2)cs1,test_scaffolds
NC(=O)c1cccc(COC(=O)C23CC4CC(CC(C4)C2)C3)c1,test_scaffolds
CCc1ccc(C(=O)OCc2cccc(C(N)=O)c2)o1,test_scaffolds
Cc1cc(NC(=O)CCc2c(C)c3c(C)nn(C)c3[nH]c2=O)no1,test_scaffolds
Cc1cc(NC(=O)COc2cccc(NC(=O)C3CC3)c2)no1,test_scaffolds
Cc1cc(C)c2cc(C(=O)NCc3nncn3C)[nH]c2c1,test_scaffolds
Cn1cnnc1CNC(=O)c1cc2ccc(Br)cc2[nH]1,test_scaffolds
Cn1cnnc1CNC(=O)c1cc2cc(Cl)ccc2[nH]1,test_scaffolds
Cn1cnnc1CNC(=O)c1cc2ccc(Cl)cc2[nH]1,test_scaffolds
O=C1OC(C(=O)Nc2ccc(-c3cc[nH]n3)cc2)Cc2ccccc21,test_scaffolds
Cc1ccc(C(O)(CCNC(=O)C2CCC2)C(F)(F)F)o1,test_scaffolds
Cc1ccsc1CNC(=O)CNC(=O)c1ccncc1,test_scaffolds
O=C(CNC(=O)c1sc2ccccc2c1Cl)Nc1cn[nH]c1,test_scaffolds
O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)Nc1cn[nH]c1,test_scaffolds
CCOC(=O)c1cc(=O)[nH]c2c1cnn2Cc1ccc(Cl)cc1,test_scaffolds
CCC(=O)NCc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCC(=O)NC3CC3)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCC(=O)N3CCCC3)cc12,test_scaffolds
COc1ccc(OCCN(C)C(=O)c2cnc3[nH]nc(C)c3c2)cc1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(C)C(C)c3ccc(Cl)cc3)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(Cc3cccs3)C3CC3)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCCCCOc3ccc(F)cc3)cc12,test_scaffolds
CCOCc1ccc(CNC(=O)c2cnc3[nH]nc(C)c3c2)cc1,test_scaffolds
COc1ncccc1CNC(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
O=C(OCC=Cc1ccccc1)c1ccc(=O)[nH]c1,test_scaffolds
CCN(CCc1ccccc1)C(=O)Nc1ccc(F)c(NC(C)=O)c1,test_scaffolds
COc1ccc(NC(=O)N(C)CCc2ccccc2)cc1NC(C)=O,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)N(C)CCc2ccccc2)c1,test_scaffolds
COCC(=O)Nc1cccc(NC(=O)N(C)CCc2ccccc2)c1,test_scaffolds
COCC(=O)Nc1ccc(NC(=O)N(C)CCc2ccccc2)cc1,test_scaffolds
Cc1cc(NC(=O)c2cc(-c3csc(C)n3)c[nH]2)n(C)n1,test_scaffolds
Cc1cc(NC(=O)CCCOc2ccc(F)cc2)n(C)n1,test_scaffolds
Cc1cnc(C(=O)NC2CCCc3c2cnn3C)cn1,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)c1nccnc1N,test_scaffolds
Cc1c(C(C)NC(=O)Cc2cccc(F)c2)cnn1C,test_scaffolds
O=C(NCCNc1cnccn1)C1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CN(C(=O)c1ccc(N2CCCS2(=O)=O)cc1)C1CC1,test_scaffolds
CC1CN(C(C)CNC(=O)C2CCCO2)CC(C)O1,test_scaffolds
CS(=O)(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
O=C(NCCOc1ccc2c(c1)OCO2)Nc1nncs1,test_scaffolds
NC(=O)CCCNC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
CC(C)c1ccc(OCCNC(=O)Nc2nnc(C3CC3)s2)cc1,test_scaffolds
CNC(=O)c1cccc(NC(=O)NCCc2c(F)cccc2F)c1C,test_scaffolds
O=C(NCCN1CCCCCC1=O)Nc1ccn(-c2ccccc2)n1,test_scaffolds
CCn1cc(NC(=O)NC(C)c2ccc3c(c2)CCC(=O)N3)cn1,test_scaffolds
O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)C1CC=CCC1,test_scaffolds
COCc1cccc(NC(=O)N(C)CCc2ccccc2)c1,test_scaffolds
CCC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CN(CC1CC1)C(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)N2CCOCC2C)n(C)c1,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCOCC2C)s1,test_scaffolds
Cc1ccc(C(CNc2ncnc3[nH]cnc23)N2CCOCC2)o1,test_scaffolds
Cn1ncc(N2CCCN(S(C)(=O)=O)CC2)c(Cl)c1=O,test_scaffolds
O=C(c1ccoc1)N1CCC(Nc2ncccc2C(F)(F)F)CC1,test_scaffolds
Cn1ncc(N2CCC3(CC2)OCCO3)c(Cl)c1=O,test_scaffolds
c1ccc(Cc2noc(CN3CCN(c4nccs4)CC3)n2)cc1,test_scaffolds
COc1cc(CNC(=O)c2cc(Cl)c[nH]2)ccc1O,test_scaffolds
O=C(NCCc1ccccc1)c1cn2cccnc2n1,test_scaffolds
Cc1cccc(CN(C(=O)Nc2ccc(F)c(C(N)=O)c2)C2CC2)c1,test_scaffolds
Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)NCc1ccco1,test_scaffolds
NC(=O)COc1ccc(NC(=O)NCCc2c(F)cccc2F)cc1,test_scaffolds
O=C(Nc1cccc2c1CCCC2)c1cn2cccnc2n1,test_scaffolds
O=C(NCCc1ccc(F)cc1)c1cn2cccnc2n1,test_scaffolds
COc1ccc(CCNC(=O)c2cn3cccnc3n2)cc1OC,test_scaffolds
Cc1cccc(CN(C(=O)Nc2ccccc2CC(N)=O)C2CC2)c1,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)NCCc1c(F)cccc1F,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)N(Cc1cccc(F)c1)C1CC1,test_scaffolds
O=C(NCCc1cccs1)c1cn2cccnc2n1,test_scaffolds
O=C(NCCc1cccc(Cl)c1)c1cn2cccnc2n1,test_scaffolds
O=C(NCCc1ccccc1F)c1cn2cccnc2n1,test_scaffolds
O=C(NCCc1cccc(F)c1)c1cn2cccnc2n1,test_scaffolds
O=C(NC1CCN(C(=O)c2cn3cccnc3n2)CC1)c1ccccc1,test_scaffolds
O=C(Nc1cccc(-c2nnnn2C2CC2)c1)c1cn2cccnc2n1,test_scaffolds
O=C(Nc1cccc(OCC2CCCO2)c1)c1cn2cccnc2n1,test_scaffolds
COCc1ccccc1NC(=O)NCCc1c(F)cccc1F,test_scaffolds
COCc1ccccc1NC(=O)N(Cc1cccc(F)c1)C1CC1,test_scaffolds
COCc1ccccc1NC(=O)N(Cc1ccccc1OC)C1CC1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccccc3F)on2)c1,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3ccccc3F)on2)cc1,test_scaffolds
NC(=O)C(NC(=O)c1cc(-c2ccccc2F)on1)c1ccccc1,test_scaffolds
COc1ccc(C(=O)NCCCC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
Cn1cc(NC(=O)CCc2ccc(F)c(F)c2)cn1,test_scaffolds
Cn1cc(NC(=O)Cn2cnc3ccc(F)cc3c2=O)cn1,test_scaffolds
Cn1cc(NC(=O)CCC(=O)N2CCOCC2)cn1,test_scaffolds
Cn1cc(NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cn1,test_scaffolds
Cn1cc(NC(=O)CCc2ccc(S(N)(=O)=O)cc2)cn1,test_scaffolds
Cn1cc(NC(=O)c2ccc(-c3ccccc3Cl)o2)cn1,test_scaffolds
O=C(CCc1ccccc1F)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
Cc1noc(C)c1CC(=O)N(C)CCOc1ccc(Cl)cc1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCCC(C(N)=O)C1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCC(C(=O)N(C)C)CC1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2cccc(F)c2)c(OC)c1,test_scaffolds
COc1ccc(OCC(=O)N(C)Cc2sccc2C)cc1,test_scaffolds
Cc1cccc(OCC(=O)N(C)Cc2sccc2C)c1,test_scaffolds
COc1ccccc1OCC(=O)N(C)Cc1sccc1C,test_scaffolds
Cc1ccsc1CN(C)C(=O)COc1ccccc1F,test_scaffolds
CCC(=O)c1ccc(OCC(=O)N(C)Cc2sccc2C)cc1,test_scaffolds
Cc1ccsc1CN(C)C(=O)CNC(=O)c1ccc2c(c1)OCO2,test_scaffolds
CCOc1ccc(OCC(=O)N(C)Cc2sccc2C)cc1,test_scaffolds
Cc1ccsc1CN(C)C(=O)COc1ccc(F)cc1,test_scaffolds
Cc1ccsc1CN(C)C(=O)C(C)Oc1ccc(C#N)cc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)CCC(=O)c2ccc(C)s2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
O=C(c1cn2cccnc2n1)N1CCc2ccccc2C1,test_scaffolds
O=C(c1cn2cccnc2n1)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCCCNC(=O)c1sccc1NC(=O)c1ccncc1,test_scaffolds
COCCCNC(=O)c1sccc1NC(=O)c1ccncc1,test_scaffolds
O=C(Nc1ccsc1C(=O)NC1CC1)c1ccncc1,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)c2cn3cccnc3n2)cc1,test_scaffolds
O=C(Nc1ccsc1C(=O)NCc1cccs1)c1ccncc1,test_scaffolds
Cn1cc(NC(=O)CCNS(=O)(=O)c2cccs2)cn1,test_scaffolds
Cn1cc(NC(=O)Cn2cnc3ccccc3c2=O)cn1,test_scaffolds
CN1CCN(C(=O)c2cn3cccnc3n2)C(c2ccccc2)C1,test_scaffolds
COC(=O)C(C)(C)NC(=O)c1ccc(OCc2nccn2C)cc1,test_scaffolds
Cc1nnc(CN2CCN(c3ncccn3)CC2)n1C,test_scaffolds
CCN(CCc1ccccc1)C(=O)Nc1ccc(C(=O)NC)cc1C,test_scaffolds
CNC(=O)c1ccc(NC(=O)N(C)CCc2ccccc2)c(C)c1,test_scaffolds
Cc1ccccc1OS(=O)(=O)c1cccc2cnccc12,test_scaffolds
N#Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1,test_scaffolds
COc1ccccc1OS(=O)(=O)c1cccc2cnccc12,test_scaffolds
N#Cc1ccccc1OS(=O)(=O)c1cccc2cnccc12,test_scaffolds
Cc1cnc(C(=O)Nc2ncc(-c3ccccc3)s2)cn1,test_scaffolds
CC(=O)Nc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1,test_scaffolds
O=S(=O)(NCCSc1ccccc1)c1cccc2cnccc12,test_scaffolds
O=S(=O)(c1cccc2cnccc12)N1CCc2sccc2C1,test_scaffolds
CCOc1ccc(C(C)NC(=O)C2CC2C)cc1OC,test_scaffolds
CCN(CCc1ccccc1)C(=O)Nc1cc(NC(C)=O)ccc1C,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)NCCc2c(F)cccc2F)c1,test_scaffolds
CCN(CCc1ccccc1)C(=O)Nc1ccc(C)c(NC(C)=O)c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)N(C)CCc2ccccc2)ccc1C,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCCc2c(F)cccc2F)ccc1C,test_scaffolds
COc1cc(NC(=O)N(C)CCc2ccccc2)ccc1NC(C)=O,test_scaffolds
COc1ncccc1NC(=O)N(C)Cc1cnc(C)s1,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)N(C)CCc2ccccc2)cc1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)N(C)CCc2ccccc2)c1,test_scaffolds
CC(Sc1ccccc1)C(=O)NCCNC(=O)c1ccc(O)cc1,test_scaffolds
O=C(CCc1ccco1)Nc1cc(C(F)(F)F)c[nH]c1=O,test_scaffolds
COc1ncccc1NC(=O)CCc1c[nH]c2ccccc12,test_scaffolds
NS(=O)(=O)CCNC(=O)c1ccc(-c2ccc(Cl)cc2)s1,test_scaffolds
COc1ccc(OCCCC(=O)Nc2cc(C)n[nH]2)cc1,test_scaffolds
Cc1cc(NC(=O)CCCOc2ccccc2)[nH]n1,test_scaffolds
Cc1cc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)[nH]n1,test_scaffolds
Cc1cc(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)[nH]n1,test_scaffolds
CCn1c(=O)n(CC(=O)Nc2cc(C)n[nH]2)c2ccccc21,test_scaffolds
Cc1cc(NC(=O)Cn2c(=O)n(C)c3ccccc32)[nH]n1,test_scaffolds
Cc1cc(NC(=O)c2cc3c(s2)CCC(C)C3)[nH]n1,test_scaffolds
Cc1cc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)[nH]n1,test_scaffolds
Cc1cccc(OCCCC(=O)Nc2cc(C)n[nH]2)c1,test_scaffolds
Cc1ccc(CNC(=O)C2c3ccccc3Oc3ccccc32)cn1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nc(C)c(C)o2)c1C,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2nc(C)c(C)o2)on1,test_scaffolds
Cc1cccc(OCCNC(=O)C(C)Sc2nc(C)c(C)o2)c1,test_scaffolds
CC(=O)N1CCN(C(=O)C(C)Sc2nc(C)c(C)o2)CC1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NCCc2c(F)cccc2F)cc1,test_scaffolds
COc1ccc(NC(=O)C2CCCN2C(=O)Nc2cccnc2)cc1,test_scaffolds
O=C(NCc1ccccc1F)c1ccc(NC(=O)N2CCCC2)cc1,test_scaffolds
COc1ccccc1OC(=O)Cn1cc(Br)ccc1=O,test_scaffolds
Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)Nc1ccccn1,test_scaffolds
O=C(NCCCOCC1CC1)c1cn2cccnc2n1,test_scaffolds
O=C(NCc1ccccc1CN1CCCC1=O)c1cn2cccnc2n1,test_scaffolds
CC(C)NC(=O)NCc1cccc(COCc2ccccc2)c1,test_scaffolds
CC(C)NC(=O)NCc1ccccc1COCc1ccccc1,test_scaffolds
CC(C)NC(=O)NCc1ccc(COCc2ccccc2)cc1,test_scaffolds
CC(C)NC(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
O=C(NCCCCN1CCOCC1)NCc1ccco1,test_scaffolds
CC(CNC(=O)NCc1ccc2c(c1)OCO2)N(C)c1ccccc1,test_scaffolds
CCn1cnnc1CNC(=O)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
COCCNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
COCCNC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
COCCNC(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CCC(C)NC(=O)NCCc1cccc2cccnc12,test_scaffolds
CCC(C)NC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CCC(C)NC(=O)NC1CCN(C(=O)C2CC2)CC1,test_scaffolds
CCC(C)NC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)NC(C)c2ccccc2)cc1,test_scaffolds
CC(NC(=O)NCc1ccc(C#N)cc1)c1ccccc1,test_scaffolds
CC(NC(=O)NCc1ccccc1NS(C)(=O)=O)c1ccccc1,test_scaffolds
CCCNC(=O)c1cccc(CNC(=O)NC(C)c2ccccc2)c1,test_scaffolds
CC(NC(=O)NCc1ccc(C(=O)N(C)C)cc1)c1ccccc1,test_scaffolds
CC(NC(=O)NCc1cccc(S(N)(=O)=O)c1)c1ccccc1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)NC(C)c2ccccc2)c1,test_scaffolds
N#Cc1cccc(CNC(=O)NCc2ccc(Cl)cc2)c1,test_scaffolds
COc1cc(C(C)NC(=O)NCc2ccccc2)cc(OC)c1OC,test_scaffolds
COCc1cccc(CNC(=O)NC(C)c2ccccc2)c1,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)NC(C)c2ccccc2)cc1,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)NCc2ccccc2)cc1,test_scaffolds
O=C(NCc1ccccc1)NCc1cccc(OCC(F)(F)F)c1,test_scaffolds
CCCC(=O)Nc1ccc(CNC(=O)NCc2ccccc2)cc1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(CNC(=O)NCc2ccccc2)cc1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)NCc2ccccc2)c1,test_scaffolds
N#Cc1ccc(CNC(=O)NCc2ccccc2)cc1,test_scaffolds
O=C(NCCc1ccsc1)NC1CCCCC1,test_scaffolds
O=C(NCc1cccc(OCc2ccccc2)c1)NCC1CCCO1,test_scaffolds
O=C(NCc1ccnc(OC2CCCC2)c1)NCC1CCCO1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(OCC(F)(F)F)nc1,test_scaffolds
O=C(NCC1CCCO1)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(NCC1CCCO1)NC(c1ccccc1)c1ccccn1,test_scaffolds
CN(Cc1ccsc1)C(=O)Nc1ccc(OCC2CCCO2)cc1,test_scaffolds
CCOc1cc(NC(=O)N(CC(C)C)C2CC2)ccc1OC,test_scaffolds
CCOc1cc(NC(=O)N(C)Cc2c(C)noc2C)ccc1OC,test_scaffolds
COC(=O)Nc1ccc(NC(=O)N2CCCC2c2ccccc2)cc1,test_scaffolds
COC(=O)Nc1ccc(NC(=O)N(C)Cc2c(C)noc2C)cc1,test_scaffolds
COC(=O)Nc1ccc(NC(=O)NCCc2c(F)cccc2F)cc1,test_scaffolds
CN(Cc1ccccc1)C(=O)Nc1cccc(OCc2cccnc2)c1,test_scaffolds
CC(C)(C)NC(=O)c1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
CC(C)(C)NC(=O)c1cccc(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
COc1ccc(C(=O)N2CCC(NC(=O)C3CC3C)CC2)c(OC)c1,test_scaffolds
COCCOCc1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
COCCOCc1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
Cc1nccn1Cc1cccc(CNC(=O)NCC2CCCO2)c1,test_scaffolds
CC(NC(=O)NCC1CCCO1)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
O=C(NCCc1nccn1Cc1ccccc1)NCc1ccccn1,test_scaffolds
CCCCNC(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CCN(CCNC(=O)NCc1ccccn1)c1ccccc1C,test_scaffolds
O=C(NCc1ccccn1)NCC1Cc2ccccc2O1,test_scaffolds
O=C(NCCCn1cccn1)NCc1ccccn1,test_scaffolds
O=C(NCc1ccncc1)NCc1ccc(OCC(F)(F)F)nc1,test_scaffolds
O=C(NCCCCN1CCOCC1)NCc1ccncc1,test_scaffolds
O=C(NCc1cccnc1)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
COCCCNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
COCCCNC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CC(NC(=O)NCCCO)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CC(C)CCNC(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
O=C(NCCc1ccccn1)Nc1ccccc1OC1CCCC1,test_scaffolds
CCOc1ccc(NC(=O)NCC2CCCO2)cc1Cl,test_scaffolds
CCOc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1Cl,test_scaffolds
CCOc1ccc(NC(=O)N(C)Cc2c(C)noc2C)cc1Cl,test_scaffolds
CCC(CO)NC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CCC(CO)NC(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
O=C(Nc1cccc(COCc2ccco2)c1)N1CCCC1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)NCc2ccccc2Cl)cc1,test_scaffolds
CCOc1ccc(C(C)NS(=O)(=O)N2CCOCC2)cc1OC,test_scaffolds
COc1ccc(NC(=O)C2(NC(C)=O)CCCCC2)cc1,test_scaffolds
O=C(c1cnns1)N1CCN(c2ncccn2)CC1,test_scaffolds
CC1CN(Cc2ccc(CNC(=O)N3CCCC3)cc2)CC(C)O1,test_scaffolds
NC(=O)CN1CCN(C(=O)c2ccc(-n3cccn3)cc2)CC1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)NCc2ccccc2Cl)c1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)NCc2cccc(Cl)c2)cc1,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)NCc2cccc(Cl)c2)cc1,test_scaffolds
O=C(NC1CC1)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
Cc1cc2c(o1)CC(C)(C)CC2NC(=O)NC1CC1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)NCc2cccc(Cl)c2)c1,test_scaffolds
CC(C)CNC(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)NCc2ccc(OC)cc2)cc1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(C#N)cc2)cc1,test_scaffolds
CC(C)CNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(NC(C)=O)c2)cc1,test_scaffolds
CCOc1cccc(CNC(=O)NCc2ccc(OC)cc2)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2cc(Cl)ccc2OC)cc1,test_scaffolds
CCC(CNC(=O)NCCN1CCOCC1)c1ccccc1,test_scaffolds
CC(C)(CNC(=O)NCCN1CCOCC1)c1ccccc1,test_scaffolds
COCc1cccc(CNC(=O)NCc2ccc(OC)cc2)c1,test_scaffolds
CC(NC(=O)NC1CCCC1)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CC(C)C(CNC(=O)NCCN1CCOCC1)c1ccccc1,test_scaffolds
O=C(NCCOc1cccc(Cl)c1)NC1CCCC1,test_scaffolds
CN(CC(=O)NC1CC1)C(=O)CS(=O)(=O)c1ccc(F)cc1,test_scaffolds
CC(Cn1cccn1)NC(=O)NCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
CN(C)c1nc(N)nc(CS(=O)(=O)c2ccc3ccccc3c2)n1,test_scaffolds
O=C(CS(=O)(=O)c1ccc2ccccc2c1)Nc1cccc(F)c1,test_scaffolds
O=C(CS(=O)(=O)c1ccc2ccccc2c1)Nc1ccccc1,test_scaffolds
O=S(=O)(Cc1nc(C2CC2)no1)c1ccc2ccccc2c1,test_scaffolds
CC(C(=O)Nc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccccn1,test_scaffolds
Cc1cc(C)cc(NC(=O)C(C)S(=O)(=O)c2ccccn2)c1,test_scaffolds
Cc1ccc(F)cc1NC(=O)C(C)S(=O)(=O)c1ccccn1,test_scaffolds
CC(C)c1cccc(NC(=O)CS(=O)(=O)c2ccccn2)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)CS(=O)(=O)c1ccccn1,test_scaffolds
Cc1ccccc1NC(=O)CS(=O)(=O)c1ccccn1,test_scaffolds
Cc1ccc(NC(=O)CS(=O)(=O)c2ccccn2)cc1Cl,test_scaffolds
O=C(CS(=O)(=O)c1ccccn1)Nc1cc(Cl)ccc1Cl,test_scaffolds
O=C(CS(=O)(=O)c1ccccn1)Nc1ccc(F)cc1Cl,test_scaffolds
CCOc1ccccc1NC(=O)CS(=O)(=O)c1ccccn1,test_scaffolds
COc1ccc(NC(=O)CS(=O)(=O)c2ccccn2)cc1Cl,test_scaffolds
N#Cc1cccc(NC(=O)CS(=O)(=O)c2ccccn2)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)CS(=O)(=O)c1ccccn1,test_scaffolds
Cc1ccc(C)c(NC(=O)CS(=O)(=O)c2ccccn2)c1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CS(=O)(=O)c1ccccn1,test_scaffolds
Cc1cc(C)c(NC(=O)CS(=O)(=O)c2ccccn2)c(C)c1,test_scaffolds
O=C(CS(=O)(=O)c1ccccn1)Nc1c(Cl)cccc1Cl,test_scaffolds
Cc1cccc(NC(=O)C(C)S(=O)(=O)c2ccccn2)c1,test_scaffolds
O=S(=O)(Cc1ncc(-c2ccc(Cl)cc2)o1)c1ccccn1,test_scaffolds
Cc1cccc(NC(=O)C(C)S(=O)(=O)c2ccccn2)c1C,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CS(=O)(=O)c1ccccn1,test_scaffolds
O=C(CS(=O)(=O)c1ccccn1)Nc1cc(F)ccc1F,test_scaffolds
Cc1cccc(C)c1NC(=O)CS(=O)(=O)c1ccccn1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CS(=O)(=O)c1ccccn1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)CS(=O)(=O)c2ccccn2)cc1,test_scaffolds
O=C(CS(=O)(=O)c1ccccn1)Nc1ccccc1Cl,test_scaffolds
Cc1ccc(NC(=O)C(C)S(=O)(=O)c2ccccn2)cc1C,test_scaffolds
CCc1cccc(NC(=O)CS(=O)(=O)c2ccccn2)c1,test_scaffolds
Cc1ccc(NC(=O)CS(=O)(=O)c2ccccn2)cc1C,test_scaffolds
O=C(CS(=O)(=O)c1ccccn1)Nc1cccc(C(F)(F)F)c1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CS(=O)(=O)c1ccccn1,test_scaffolds
Cc1cccc(NC(=O)CS(=O)(=O)c2ccccn2)c1C,test_scaffolds
O=C(CS(=O)(=O)c1ccccn1)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
O=C(CS(=O)(=O)c1ccccn1)Nc1ccc(OC(F)F)cc1,test_scaffolds
COc1cccc(NC(=O)CS(=O)(=O)c2ccccn2)c1,test_scaffolds
CCc1ccccc1NC(=O)CS(=O)(=O)c1ccccn1,test_scaffolds
CC(C(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccccn1,test_scaffolds
Cc1ccc(C)c(NC(=O)C(C)S(=O)(=O)c2ccccn2)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)S(=O)(=O)c2ccccn2)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)C(C)S(=O)(=O)c2ccccn2)cc1,test_scaffolds
CC(C)(C)c1ccccc1NC(=O)CS(=O)(=O)c1ccccn1,test_scaffolds
COc1ccc(NC(=O)C(C)S(=O)(=O)c2ccccn2)cc1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)C(C)S(=O)(=O)c1ccccn1,test_scaffolds
COc1ccc(C)cc1NC(=O)C(C)S(=O)(=O)c1ccccn1,test_scaffolds
CC(C(=O)Nc1ccc(F)cc1F)S(=O)(=O)c1ccccn1,test_scaffolds
CC(C(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1ccccn1,test_scaffolds
Cc1ccc(NC(=O)C(C)S(=O)(=O)c2ccccn2)cc1F,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)C(C)S(=O)(=O)c1ccccn1,test_scaffolds
Cc1cccc(C)c1NC(=O)C(C)S(=O)(=O)c1ccccn1,test_scaffolds
CCc1cccc(CC)c1NC(=O)CS(=O)(=O)c1ccccn1,test_scaffolds
O=C(CS(=O)(=O)c1ccccn1)Nc1ccccc1,test_scaffolds
CCOc1ccccc1NC(=O)C(C)S(=O)(=O)c1ccccn1,test_scaffolds
CC(C(=O)Nc1cc(Cl)ccc1F)S(=O)(=O)c1ccccn1,test_scaffolds
CC(C)c1ccccc1NC(=O)C(C)S(=O)(=O)c1ccccn1,test_scaffolds
O=C(CS(=O)(=O)c1ccccn1)Nc1ccccc1C(F)(F)F,test_scaffolds
Cc1ccc(NC(=O)CS(=O)(=O)c2ccccn2)c(C)c1,test_scaffolds
COc1ccccc1NC(=O)CS(=O)(=O)c1ccccn1,test_scaffolds
O=C(CS(=O)(=O)c1ccccn1)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
CCc1ccc(NC(=O)CS(=O)(=O)c2ccccn2)cc1,test_scaffolds
O=C(CS(=O)(=O)c1ccccn1)Nc1cccc(Cl)c1Cl,test_scaffolds
Cc1cccc(OCCNC(=O)CS(=O)(=O)c2ccccn2)c1,test_scaffolds
CC(C)N(C(=O)CS(=O)(=O)c1ccccn1)c1ccccc1,test_scaffolds
O=C(CS(=O)(=O)c1ccccn1)Nc1ccc(F)cc1F,test_scaffolds
CCN(C(=O)CS(=O)(=O)c1ccccn1)c1ccccc1,test_scaffolds
CC(C(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccccn1,test_scaffolds
CCc1ccc(NC(=O)C(C)S(=O)(=O)c2ccccn2)cc1,test_scaffolds
COc1ccccc1NC(=O)C(C)S(=O)(=O)c1ccccn1,test_scaffolds
CC(C(=O)N(C)c1ccccc1)S(=O)(=O)c1ccccn1,test_scaffolds
CC(C(=O)Nc1ccc(Cl)cc1)S(=O)(=O)c1ccccn1,test_scaffolds
Cn1cnnc1S(=O)(=O)Cc1ccccc1Oc1ccccc1,test_scaffolds
Cn1cnnc1S(=O)(=O)Cc1cccc2ccccc12,test_scaffolds
CCC1CCCCN1C(=O)CS(=O)(=O)c1nncn1C,test_scaffolds
O=C(c1cnns1)N1CCCC1c1ccc2c(c1)OCCO2,test_scaffolds
CC(=O)NC1(C(=O)NCc2sccc2C)CCCCC1,test_scaffolds
O=C(NC1CCCc2c1cnn2Cc1ccccc1)c1cnns1,test_scaffolds
O=C(NCC1CCCO1)Nc1cccc(COCC2CCCCO2)c1,test_scaffolds
Cn1ccc(C(=O)N2CCN(CC(N)=O)CC2)cc1=O,test_scaffolds
O=C1CC(C(=O)N(Cc2ccncc2)C2CC2)CN1C1CC1,test_scaffolds
CC(C)C(NC(=O)c1ccccc1)C(=O)N(C)Cc1ccncc1,test_scaffolds
O=C(NCCc1ccsc1)NC1CCC(O)CC1,test_scaffolds
CC1CC(C)CN(C(=O)C(C)S(=O)(=O)c2nncn2C)C1,test_scaffolds
CCC1CCCCN1C(=O)C(C)S(=O)(=O)c1nncn1C,test_scaffolds
O=C(NCCc1ccccn1)NCCc1cn2ccccc2n1,test_scaffolds
Cc1ccsc1CNC(=O)NCCc1ccccn1,test_scaffolds
Cc1cccc(C)c1OCCNC(=O)NCCc1ccccn1,test_scaffolds
CC1CN(C(C)CNC(=O)Cc2cccs2)CC(C)O1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)NCC(C)N1CCOCC1,test_scaffolds
CC(NC(=O)Nc1ccccc1)C(=O)NCC(C)N1CCOCC1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCCC1C(N)=O,test_scaffolds
NC(=O)C1CCCN1C(=O)CSc1ccc(C(F)(F)F)cn1,test_scaffolds
NC(=O)C1CCCN1C(=O)C1Cc2ccccc2C(=O)O1,test_scaffolds
COC(=O)c1ccc(C(=O)N2CC(C)OCC2C)s1,test_scaffolds
CC(C)c1ccc(S(=O)(=O)CC(=O)N2CCc3ccccc32)cc1,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
O=C(CCCOc1ccccc1)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
CC(CC(=O)N1CCN(C(=O)C2CCCO2)CC1)c1ccccc1,test_scaffolds
COCC(=O)N1CCN(Cc2cc(OC)ccc2OC)CC1,test_scaffolds
COc1ccc(S(=O)(=O)C(C)C(=O)N2CCc3ccccc32)cc1,test_scaffolds
O=C(CCOc1ccccc1)NCC1(N2CCOCC2)CCCCC1,test_scaffolds
Cc1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)c(Cl)c1,test_scaffolds
Cc1ccc(S(=O)(=O)CC(=O)N(C)CC(=O)NC2CC2)cc1C,test_scaffolds
Cc1ccc(S(=O)(=O)C(C)C(=O)N2CCc3ccccc32)cc1C,test_scaffolds
Cc1ccc(S(=O)(=O)CC(=O)N(C)CC(=O)NC2CC2)c(C)c1,test_scaffolds
Cc1ccc(S(=O)(=O)C(C)C(=O)N2CCc3ccccc32)c(C)c1,test_scaffolds
CN(CC(=O)NC1CC1)C(=O)CS(=O)(=O)c1ccc(F)c(F)c1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)Cc2cccc3ccccc23)cc1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)CCCc2ccccc2)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)NCc2ccccc2OC)cc1,test_scaffolds
CC(C(=O)N1CCc2ccccc21)S(=O)(=O)c1ccccc1F,test_scaffolds
Cc1nc(-c2c[nH]c(C(=O)N(C)Cc3c(C)noc3C)c2)cs1,test_scaffolds
CCNC(=O)C1CCN(C(=O)COc2ccc(C(C)=O)cc2)CC1,test_scaffolds
Cc1cc(CN(C)C(=O)c2sc(-c3ccc(F)cc3)nc2C)no1,test_scaffolds
Cc1cc(CN(C)C(=O)c2ccc(C)s2)no1,test_scaffolds
C=CCN(Cc1ccccc1)C(=O)c1cc(Br)cn1C,test_scaffolds
CC(=O)N1CCCC(C(=O)NC2CCN(S(C)(=O)=O)CC2)C1,test_scaffolds
NC(=O)NCCC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1cc(C)c(NC(=O)CNS(=O)(=O)c2cccnc2)c(C)c1,test_scaffolds
O=C(CCc1ccc(Cl)cc1)Nc1c[nH]ccc1=O,test_scaffolds
COc1ccccc1CNC(=O)NCc1cc(Cl)ccc1OC,test_scaffolds
CCCNC(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)NCc2ccc(F)cc2)cc1,test_scaffolds
CCCNC(=O)c1cccc(CNC(=O)NCc2ccc(F)cc2)c1,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)NCc2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)NCc1ccc(F)cc1,test_scaffolds
CCCC(=O)Nc1ccc(CNC(=O)NCc2ccc(F)cc2)cc1,test_scaffolds
NC(=O)Cn1cc(NC(=O)NCc2cccs2)cn1,test_scaffolds
CN(Cc1cccs1)C(=O)Nc1cnn(CC(N)=O)c1,test_scaffolds
NS(=O)(=O)c1cccc(CNC(=O)NCc2ccc(F)cc2)c1,test_scaffolds
CC(NC(=O)Nc1cnn(CC(N)=O)c1)c1cccs1,test_scaffolds
O=C(CCC(=O)c1cccs1)Nc1ccc(-n2cccn2)c(F)c1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)NCc2ccc(C)cc2)cc1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)NCc2ccc(C)cc2)c1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)NCc2ccc(C)cc2)c1,test_scaffolds
COCc1cccc(CNC(=O)NCc2ccc(C)cc2)c1,test_scaffolds
CCCNC(=O)c1cccc(CNC(=O)NCc2ccc(C)cc2)c1,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)NCc2ccc(C)cc2)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)NCc2cccc(OC)c2)cc1,test_scaffolds
COc1cccc(CNC(=O)NCc2ccc(C#N)cc2)c1,test_scaffolds
COCc1cccc(CNC(=O)NCc2cccc(OC)c2)c1,test_scaffolds
COc1cccc(CNC(=O)NCc2cccc(NC(C)=O)c2)c1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)NCc2cccc(OC)c2)c1,test_scaffolds
CCC(=O)Nc1ccc(S(=O)(=O)NCC2CC2)cc1,test_scaffolds
CC(C)C(C)NC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CC(NC(=O)NC(C)C(C)C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
O=C(NCc1cccs1)NC1CCN(c2ncccn2)CC1,test_scaffolds
O=C(NCCc1nccn1Cc1ccccc1)NCc1cccs1,test_scaffolds
CC(C)(C)c1nc2cc(NC(=O)CNC(N)=O)ccc2o1,test_scaffolds
CC(C)c1nc2cc(NC(=O)CNC(N)=O)ccc2o1,test_scaffolds
O=C(NCCN1CCCCCC1=O)NCc1cccs1,test_scaffolds
Cn1c(=O)ccn(CC(=O)Nc2nc(-c3ccccc3)ns2)c1=O,test_scaffolds
O=C(Nc1nc(-c2ccccc2)ns1)c1cn(-c2ccccc2)nn1,test_scaffolds
Cc1ccc(CNC(=O)Nc2cnn(CC(N)=O)c2)s1,test_scaffolds
COc1ccnc(N2CCN(C(=O)c3n[nH]c4ccccc34)CC2)n1,test_scaffolds
COc1ccnc(N2CCN(C(=O)c3cnc(C)cn3)CC2)n1,test_scaffolds
COc1ccnc(N2CCN(C(=O)c3cnccn3)CC2)n1,test_scaffolds
COc1ccnc(N2CCN(C(=O)CCc3ccccc3)CC2)n1,test_scaffolds
COc1ccnc(N2CCN(C(=O)c3nccnc3N)CC2)n1,test_scaffolds
CCc1nnsc1C(=O)N1CCN(c2nccc(OC)n2)CC1,test_scaffolds
O=C(Nc1nncs1)C1CCCN(C(=O)Cc2ccccc2F)C1,test_scaffolds
NC(=O)C1CCN(C(=O)Nc2cccc3ccccc23)C1,test_scaffolds
O=C(c1sccc1Br)N1CCOCC1,test_scaffolds
CCn1cnnc1CNC(=O)NCCC12CC3CC(CC(C3)C1)C2,test_scaffolds
O=C(NCCCn1cccn1)NCCC12CC3CC(CC(C3)C1)C2,test_scaffolds
CCCNC(=O)c1cccc(CNC(=O)NCc2ccccc2F)c1,test_scaffolds
CCCC(=O)Nc1cccc(CNC(=O)NCc2ccccc2F)c1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)NCc2ccccc2F)cc1,test_scaffolds
CCOc1cccc(CNC(=O)NCc2ccccc2F)c1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)NCc2ccccc2F)c1,test_scaffolds
COc1ccc(C(O)CNCc2cccc3c2OCO3)cc1,test_scaffolds
Cc1csc(NC(=O)NCc2ccc(OCC(F)(F)F)nc2)n1,test_scaffolds
CNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CC(C(=O)Nc1cccc(Cl)c1)N1CCN(CC(N)=O)CC1,test_scaffolds
O=C1CCC(C(=O)NCCc2ccc3c(c2)OCCO3)CN1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)N=c1[nH]ccn1Cc1ccccc1,test_scaffolds
O=C(N=c1[nH]ccn1Cc1ccccc1)c1cc2ccccc2oc1=O,test_scaffolds
COC(=O)Nc1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)NCCc2ccccc2)c1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)NCCc2ccc(OC)cc2)c1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)NCCc2ccc(F)cc2)c1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)NC2CCCCC2C)c1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)NCCc2ccccc2OC)c1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)NCCc2ccccc2F)c1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)N(CC(C)C)C2CC2)c1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)NC2CCCC(C)C2)c1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)NCCc2c(F)cccc2F)c1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(OC(F)F)c(F)c1,test_scaffolds
O=C(Nc1ccc(OC(F)F)c(F)c1)NC1CC1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1ccc(OC(F)F)c(F)c1,test_scaffolds
CCCC(=O)Nc1cccc(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
Cc1cc(C(=O)NC2CCCCC2)ccc1NC(=O)N1CCOCC1,test_scaffolds
O=C(C1COc2ccccc2O1)N1CCN(CC2CCOC2)CC1,test_scaffolds
CNC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
O=C(NCCc1ccc2c(c1)OCCO2)NCC1CCOC1,test_scaffolds
CNC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
O=C(NCCc1ccc(OC(F)(F)F)cc1)NC1CC1,test_scaffolds
O=C(NCc1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccccc1,test_scaffolds
Cc1cnc(NC(=O)NCCCn2c(C)nc3ccccc32)s1,test_scaffolds
Cc1cnc(NC(=O)NCc2ccc(OCC(F)(F)F)nc2)s1,test_scaffolds
Cc1nnc(NC(=O)NCCc2cc(F)cc3c2OCOC3)s1,test_scaffolds
CCN1CC(C(=O)OCC(=O)Nc2ccc(C)cc2Cl)CC1=O,test_scaffolds
O=C1CCC(C(=O)N2CCN(c3ncccn3)CC2)CN1,test_scaffolds
O=C(NCc1ccccn1)Nc1ccc(Cl)c(C(=O)NC2CC2)c1,test_scaffolds
CC1CCC(NC(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)CC1,test_scaffolds
O=C(NCc1cccs1)Nc1ccc(Cl)c(C(=O)NC2CC2)c1,test_scaffolds
CC(C)CNC(=O)c1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
CC(C)CNC(=O)c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
CC(C)(C)c1ccc(C2(C(=O)OCc3nc(N)nc(N)n3)CC2)cc1,test_scaffolds
O=C(Nc1cccc(Cn2cccnc2=O)c1)NC1CCCCC1,test_scaffolds
N#CCCCOc1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
N#CCCCOc1cccc(NC(=O)NC2CC2)c1,test_scaffolds
COCCOc1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
COCCOc1cccc(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
COc1ccccc1C(=O)N(C)Cc1c(C)nn(-c2ccccc2)c1C,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CCC1CCCC1,test_scaffolds
O=C(Nc1cc(Br)ccc1N1CCOCC1)C1CCC1,test_scaffolds
O=C(NCC(c1cccs1)N1CCOCC1)NCC(F)(F)F,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(S(C)=O)cc2)s1,test_scaffolds
Cc1cnc(NC(=O)CSc2ccc(C(F)(F)F)cn2)s1,test_scaffolds
Cc1ccc(C(C)OC(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
COC(=O)c1cccc(OC(=O)c2ccc(S(C)=O)cc2)c1,test_scaffolds
Cc1cccc(OC(=O)c2ccc(S(C)=O)cc2)c1C,test_scaffolds
CC(=O)c1cccc(OC(=O)c2ccc(S(C)=O)cc2)c1,test_scaffolds
COc1cc(C)ccc1OC(=O)c1ccc(S(C)=O)cc1,test_scaffolds
COC(=O)Cc1ccc(OC(=O)c2ccc(S(C)=O)cc2)cc1,test_scaffolds
CC(C)(C)C(=O)NCC(=O)Nc1cccc2ncccc12,test_scaffolds
CN(Cc1nc(C2CC2)no1)Cc1cc(Br)cs1,test_scaffolds
CN(CC(=O)OCc1cc(Cl)cc2c1OCOC2)c1ncccn1,test_scaffolds
COCCOc1cccc(NC(=O)NC2CCCC(C)C2)c1,test_scaffolds
O=C(NCc1ccccn1)Nc1ccc(C(=O)NC2CCCC2)cc1,test_scaffolds
CCCOc1ccc(Cl)cc1NC(=O)NCC1CCCO1,test_scaffolds
CCCOc1ccc(Cl)cc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
CC(=O)C(C)OC(=O)c1cc(C)nc2cc(F)ccc12,test_scaffolds
CCOc1cc(C)ccc1NC(=O)NCC1CCCO1,test_scaffolds
CCOc1cc(C)ccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
CCOc1cc(C)ccc1NC(=O)NCC(O)c1ccc(OC)cc1,test_scaffolds
CCOc1cc(C)ccc1NC(=O)N(C)Cc1c(C)noc1C,test_scaffolds
CCCOc1cc(C)ccc1NC(=O)NCC1CCCO1,test_scaffolds
CCCOc1cc(C)ccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
O=C(OCC(=O)N1CCCC1)c1cn(-c2ccccc2)nn1,test_scaffolds
CCCOc1cc(C)ccc1NC(=O)N(C)Cc1c(C)noc1C,test_scaffolds
O=C(OCc1ncc(-c2ccccc2)o1)c1cn(-c2ccccc2)nn1,test_scaffolds
O=C(NCC1CC1)Nc1ccc(-n2cccn2)c(F)c1,test_scaffolds
CC(NC(=O)NCCCn1cncn1)c1ccc(F)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)Nc2ncc(-c3ccccc3)s2)C1,test_scaffolds
c1ccc(-c2noc(CN(CC3CCCO3)CC3CCCO3)n2)cc1,test_scaffolds
COC(=O)CN(CC1CCCO1)CC1CCCO1,test_scaffolds
CC(OC(=O)c1ccc(N(C)C)nc1)C(=O)c1c[nH]c2ccccc12,test_scaffolds
CC(=O)N1CCN(C(=O)Nc2nnc(-c3ccccn3)s2)CC1,test_scaffolds
O=C(OCCN1CCOC1=O)c1ccc(-c2ccccc2F)s1,test_scaffolds
NC(=O)COC(=O)c1ccc(-c2ccccc2F)s1,test_scaffolds
Cc1cc(CN(C)C(=O)Nc2nnc(-c3ccccn3)s2)no1,test_scaffolds
CC1CN(C(=O)c2sccc2Br)CCO1,test_scaffolds
COC(=O)N(C)CC(=O)N1CCC(CCc2ccccc2)CC1,test_scaffolds
CN(CCc1ccccn1)C(=O)c1sccc1Br,test_scaffolds
Cc1ccc(N2CC(C(=O)OCC(=O)N3CCCC3)CC2=O)c(F)c1,test_scaffolds
CC1CN(c2ccccc2NC(=O)NC2CCCC2)CC(C)O1,test_scaffolds
CCC(C)(C)NC(=O)c1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
CCC(C)(C)NC(=O)c1ccc(NC(=O)NC(C)C2CCCO2)cc1,test_scaffolds
CNC(=O)c1cc(NC(=O)NCCc2ccccc2)ccc1Cl,test_scaffolds
CNC(=O)c1cc(NC(=O)NC2CC2)ccc1Cl,test_scaffolds
CNC(=O)c1cc(NC(=O)NCCc2ccc(F)cc2)ccc1Cl,test_scaffolds
CNC(=O)c1cc(NC(=O)NCCc2ccccc2C)ccc1Cl,test_scaffolds
CNC(=O)c1cc(NC(=O)NCC(=O)N2CCCC2)ccc1Cl,test_scaffolds
CNC(=O)c1cc(NC(=O)NC(C)C2CCCO2)ccc1Cl,test_scaffolds
CNC(=O)c1cc(NC(=O)NC2CCCC(C)C2)ccc1Cl,test_scaffolds
CNC(=O)c1cc(NC(=O)N(C)CCc2ccccc2)ccc1Cl,test_scaffolds
Cc1cccnc1NC(=O)c1ccc(-c2cnco2)cc1,test_scaffolds
CC(C)(C)OC(=O)N1CCCCC1c1cc[nH]n1,test_scaffolds
CC(=O)c1cc(Br)ccc1OCC(=O)N1CCCCC1,test_scaffolds
CC(=O)Nc1ccc(OCC(=O)c2ccco2)cc1,test_scaffolds
Cc1ccc(Cl)c(OCC(=O)c2ccco2)c1,test_scaffolds
Cc1ccc(Cl)c(OCC(=O)c2cccn2C)c1,test_scaffolds
CCN(Cc1ccccc1)C(=O)CSc1nnnn1C,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)c1ccco1,test_scaffolds
O=C(COc1ccccc1Br)c1ccco1,test_scaffolds
Cn1cccc1C(=O)COc1ccccc1Br,test_scaffolds
COc1ccccc1-n1nnnc1SCC1CCCO1,test_scaffolds
COCCCNC(=O)CSc1nc2cc(Cl)ccc2o1,test_scaffolds
CC(C)CNC(=O)CSc1nc2cc(Cl)ccc2o1,test_scaffolds
COCC(C)NC(=O)CSc1nc2cc(Cl)ccc2o1,test_scaffolds
O=C(COc1ccc(C(F)(F)F)cc1)c1ccco1,test_scaffolds
Cc1ccc(-n2nnnc2SCC2CCCO2)cc1,test_scaffolds
Cn1cccc1C(=O)COc1ccc(CC#N)cc1,test_scaffolds
O=C(COc1cccc(C(F)(F)F)c1)c1ccco1,test_scaffolds
O=C(COc1ccc(F)cc1Cl)c1ccco1,test_scaffolds
Cn1cccc1C(=O)COc1ccc(F)cc1Cl,test_scaffolds
NC(=O)COC(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
O=C(COc1ccc(F)c(Cl)c1)c1ccco1,test_scaffolds
Cn1cccc1C(=O)COc1ccc(F)c(Cl)c1,test_scaffolds
CC(=O)NCCNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)c2ccco2)cc1,test_scaffolds
Cc1cccc(-n2nnnc2SCC2CCCO2)c1,test_scaffolds
Cc1nnc(SCCOc2ccccc2C)s1,test_scaffolds
Cc1nnc(SCCOc2cccc(Cl)c2)s1,test_scaffolds
Cc1nnc(SCCOc2c(C)cccc2C)s1,test_scaffolds
COC(=O)c1cccc(OCC(=O)c2ccc[nH]2)c1,test_scaffolds
Cc1cccc(OCCSc2nncs2)c1,test_scaffolds
Cc1ccccc1OCCSc1nncs1,test_scaffolds
Cc1csc(SCC(=O)N2CCCCC2C)n1,test_scaffolds
CC(=O)NCCNC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
Cc1csc(SC(C)C(=O)N2CC(C)CC(C)C2)n1,test_scaffolds
CCC1CCCCN1C(=O)C(C)Sc1nc(C)cs1,test_scaffolds
Cc1csc(SCC(=O)N2CCC(C)CC2)n1,test_scaffolds
COC(=O)C1CCN(C(=O)CSc2nc(C)cs2)CC1,test_scaffolds
Cc1ccn2c(=O)cc(COc3ccccn3)nc2c1,test_scaffolds
CCc1ccc(C(=O)OCc2cccc(S(=O)(=O)N(C)C)c2)o1,test_scaffolds
Cc1cc(Br)c(O)c(C(=O)Nc2nncs2)c1,test_scaffolds
NC(=O)c1cc(-c2csc(NC(=O)CCCn3cncn3)n2)c[nH]1,test_scaffolds
Cc1cc(NC(=O)c2oc3c(C)cccc3c2C)no1,test_scaffolds
Cc1cc(NC(=O)c2oc3c(Cl)cccc3c2C)no1,test_scaffolds
Cc1cccc(S(=O)(=O)NCCSc2ccccc2)c1,test_scaffolds
Cc1cc(C(=O)NCCC(=O)N2CCCC2)on1,test_scaffolds
Cc1cc(C(=O)C(C#N)c2ccccn2)c(C)s1,test_scaffolds
Cc1nc(-c2ccc(OCC(=O)NC3CC3)cc2)no1,test_scaffolds
CCCCn1nnnc1CSc1nnc2ccccn12,test_scaffolds
CCn1c(SCCOc2ccccc2)nnc1C1CC1,test_scaffolds
CCCNc1nnc(SC2CC(C)OC2=O)s1,test_scaffolds
O=C(NC1CCCC1)c1cc(=O)c2ccccc2[nH]1,test_scaffolds
O=C(NC1CCCCC1)c1cc(=O)c2ccccc2[nH]1,test_scaffolds
CC1CCCN(C(=O)c2cc(=O)c3ccccc3[nH]2)C1,test_scaffolds
O=C(NC1CC1)c1cccnc1Nc1ccccc1F,test_scaffolds
CC1CCCCN1C(=O)c1cc(=O)c2ccccc2[nH]1,test_scaffolds
CC1CCN(C(=O)c2cc(=O)c3ccccc3[nH]2)CC1,test_scaffolds
CCCn1nnnc1CSc1nc2cc(Cl)ccc2o1,test_scaffolds
CC(C)N(C)C(=O)CSc1nc2cc(Cl)ccc2o1,test_scaffolds
C#CCNC(=O)CSc1nc2cc(Cl)ccc2o1,test_scaffolds
CC(C)N(C)C(=O)CSc1nnc(-c2cccnc2)o1,test_scaffolds
CC(C)N(C)C(=O)CSc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1cc(N)nc(SCCn2c(C)csc2=O)n1,test_scaffolds
Cc1ccc(CC(=O)OCc2nc3ccccc3s2)cn1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(OC(=O)c2cccc(N)c2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(OC(=O)c2ccc(N)cc2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC1COC(=O)c1ccc(N)cc1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC1COC(=O)c1cccc(N)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(OC(=O)c2ccccc2N)CC1,test_scaffolds
CNC(=O)C1Cc2ccccc2CN1Cc1noc(C(C)(C)C)n1,test_scaffolds
COCCOc1cc(C)ccc1NC(=O)NC1CC1,test_scaffolds
CCC(CNC(=O)NCC(C)(C)N1CCOCC1)c1ccccc1,test_scaffolds
CCSc1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
CC(C)(CNC(=O)NCC(C)(C)N1CCOCC1)c1ccccc1,test_scaffolds
O=C(Nc1ccccn1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)NCc3ccncc3)cc2F)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)N(C)CC3CC3)cc2F)n1,test_scaffolds
CCn1cnnc1CNC(=O)NCc1ccc2c(c1)OCCO2,test_scaffolds
O=C(NCCN1CCCCCC1=O)NCc1ccc2c(c1)OCCO2,test_scaffolds
CC(Cn1cccn1)NC(=O)NC1CCOc2ccccc21,test_scaffolds
CC(C)Oc1ccc(CNC(=O)NC2CCOc3ccccc32)cn1,test_scaffolds
CC(C)Oc1ncccc1CNC(=O)NC1CCOc2ccccc21,test_scaffolds
CCn1cnnc1CNC(=O)NC1CCOc2ccccc21,test_scaffolds
CC(C)c1ccc(SCC(=O)N(C)Cc2cnn(C)c2)cc1,test_scaffolds
CC1COCCN1C(=O)c1sccc1Br,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)Cc1ccc(OC(F)(F)F)cc1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1ccc(NC(=O)N2CCCC2)cc1,test_scaffolds
O=C(Cc1cccs1)NCC(c1ccc(F)cc1)N1CCOCC1,test_scaffolds
O=C(CCC1CCCC1)NCC(c1ccc(F)cc1)N1CCOCC1,test_scaffolds
CC(C)(CNC(=O)Cc1cccs1)N1CCOCC1,test_scaffolds
CC(C)(CNC(=O)Cc1ccc(F)cc1)N1CCOCC1,test_scaffolds
CC(C)(CNC(=O)COc1ccc2c(c1)CCC2)N1CCOCC1,test_scaffolds
O=C(Cn1c(=O)cnc2ccccc21)c1ccc(F)cc1,test_scaffolds
COCCn1cc(NC(=O)N2CCN(c3ccc(O)cc3)CC2)cn1,test_scaffolds
COCCn1cc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cn1,test_scaffolds
COCCn1cc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)cn1,test_scaffolds
NC(=O)CCOc1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1ccccc1OCCC(N)=O,test_scaffolds
CC1CCCC(NC(=O)Nc2ccccc2OCCC(N)=O)C1,test_scaffolds
CNS(=O)(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
CC(C)N(CC1CC1)S(=O)(=O)c1ccccc1F,test_scaffolds
NC(=O)c1cccc(OC(=O)c2cccc(OC(F)F)c2)c1,test_scaffolds
NC(=O)c1cccc(OC(=O)c2cccc(Br)c2)c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Oc2cccc(C(N)=O)c2)cc1,test_scaffolds
NC(=O)c1cccc(OC(=O)c2cccc(C(F)(F)F)c2)c1,test_scaffolds
NC(=O)c1cccc(OC(=O)c2cccc(Cl)c2)c1,test_scaffolds
NC(=O)c1cccc(OC(=O)c2ccc(C(F)(F)F)cc2)c1,test_scaffolds
NC(=O)c1cccc(OC(=O)c2ccc(F)cc2)c1,test_scaffolds
CCOc1ccccc1C(=O)Oc1cccc(C(N)=O)c1,test_scaffolds
Cc1cc(C)cc(C(=O)Oc2cccc(C(N)=O)c2)c1,test_scaffolds
COc1ccc(Cl)cc1C(=O)Oc1cccc(C(N)=O)c1,test_scaffolds
NC(=O)c1cccc(OC(=O)c2ccc(OC(F)F)cc2)c1,test_scaffolds
NC(=O)c1cccc(OC(=O)c2ccccc2OC(F)F)c1,test_scaffolds
NC(=O)c1cccc(OC(=O)c2cc(Br)ccc2F)c1,test_scaffolds
NC(=O)c1cccc(OC(=O)CCn2c(=O)oc3ccccc32)c1,test_scaffolds
NC(=O)c1cccc(OC(=O)c2ccc(F)c(F)c2)c1,test_scaffolds
NC(=O)c1cccc(OC(=O)c2cc(F)ccc2F)c1,test_scaffolds
CC(NC(=O)NCCOc1ccc2c(c1)OCO2)c1ccccn1,test_scaffolds
Cc1nn(C)c2sc(C(=O)Oc3cccc(C(N)=O)c3)cc12,test_scaffolds
COc1cc(C(=O)Oc2cccc(C(N)=O)c2)ccc1C,test_scaffolds
CC(NC(=O)NCCCn1cncn1)c1ccccc1Cl,test_scaffolds
Cc1csc(N2CCN(C(C)C(=O)NCC3CCCO3)CC2)n1,test_scaffolds
Cc1ccc(C(=O)NC(C)Cn2cccn2)c(O)c1,test_scaffolds
CC(Cn1cccn1)NC(=O)c1ccc(Cl)cc1O,test_scaffolds
Cc1cccc(C(=O)NC(C)Cn2cccn2)c1O,test_scaffolds
COC(=O)C(C)NC(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
CC(NC(=O)NCCCn1cncn1)c1cccc(Cl)c1,test_scaffolds
O=C(NCC1CCCO1)Nc1cccc(N2CCNC2=O)c1,test_scaffolds
O=C(CSc1ccc(O)cc1)Nc1nc2ccc(F)cc2s1,test_scaffolds
O=C(CSc1ccc(O)cc1)NC1CCOc2ccccc21,test_scaffolds
O=C(OCC#Cc1ccccc1)c1cccc(NC(=O)C2CCCO2)c1,test_scaffolds
CCn1c(=O)n(CC(=O)OCC#Cc2ccccc2)c2ccccc21,test_scaffolds
Cc1cccc2c(=O)n(CCC(=O)OCC#Cc3ccccc3)cnc12,test_scaffolds
O=C(CCNC(=O)c1cccs1)OCC#Cc1ccccc1,test_scaffolds
Cc1nc2ncnn2c(C)c1CCC(=O)OCC#Cc1ccccc1,test_scaffolds
CNC(=O)C(NC(=O)Cc1ccc(C)cc1)c1ccccc1,test_scaffolds
O=C(Cn1cc(Br)cn1)N1CCc2ccccc21,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1sccc1-n1cnnn1,test_scaffolds
Cc1cnc(NC(=O)c2sccc2-n2cnnn2)s1,test_scaffolds
Cc1csc(CCNC(=O)NC(C)c2ccncc2)n1,test_scaffolds
C#Cc1cccc(NC(=O)c2sccc2-n2cnnn2)c1,test_scaffolds
O=C(NCC1CCCO1)Nc1cccc(OC(F)F)c1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1cccc(OC(F)F)c1,test_scaffolds
NC(=O)C1(CNC(=O)c2ccc(-c3ccc(F)cc3)o2)CCOCC1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)o1,test_scaffolds
CC(NC(=O)c1ccc(S(N)(=O)=O)o1)c1cc2ccccc2o1,test_scaffolds
COc1ccc(NC(=O)CN2CCCS2(=O)=O)cc1Cl,test_scaffolds
Cc1ccc(NC(=O)CN2CCCS2(=O)=O)cc1C,test_scaffolds
O=C(CN1CCCS1(=O)=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
O=C(CN1CCCS1(=O)=O)Nc1ccc(F)cc1F,test_scaffolds
O=C(CN1CCCS1(=O)=O)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CN1CCCS1(=O)=O,test_scaffolds
O=C(CN1CCCS1(=O)=O)Nc1cccc(F)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)CN2CCCS2(=O)=O)cc1,test_scaffolds
Cc1ccc(NC(=O)CN2CCCS2(=O)=O)c(Br)c1,test_scaffolds
Cc1cc(C)c(NC(=O)CN2CCCS2(=O)=O)c(C)c1,test_scaffolds
O=C(CN1CCCS1(=O)=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(NC(=O)CN2CCCS2(=O)=O)c(C)c1,test_scaffolds
O=C(CN1CCCS1(=O)=O)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(CN1CCCS1(=O)=O)Nc1cccc(Cl)c1,test_scaffolds
O=C(CN1CCCS1(=O)=O)Nc1ccc(F)cc1,test_scaffolds
CCc1cccc(CC)c1NC(=O)CN1CCCS1(=O)=O,test_scaffolds
CCOc1ccc(OCC)c(NC(=O)CN2CCCS2(=O)=O)c1,test_scaffolds
CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCCS1(=O)=O,test_scaffolds
CCc1cccc(C)c1NC(=O)CN1CCCS1(=O)=O,test_scaffolds
O=C(Nc1cc(NC(=O)N2CCCC2)ccc1F)c1ccsc1,test_scaffolds
COc1ccc2ncc(C#N)c(Br)c2c1,test_scaffolds
N#Cc1cnc2c(Br)cccc2c1Br,test_scaffolds
CCOC(=O)c1cnc2cc(F)ccc2c1Cl,test_scaffolds
CCOC(=O)c1cnc2ccc(OCC)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2c(Br)cccc2c1N,test_scaffolds
CCOC(=O)c1cnc2cc(F)cc(F)c2c1N,test_scaffolds
CCOC(=O)c1cnc2c(F)ccc(F)c2c1N,test_scaffolds
CCOC(=O)c1cnc2c(F)c(F)ccc2c1N,test_scaffolds
CCOC(=O)c1cnc2cc(Cl)cc(Cl)c2c1N,test_scaffolds
CCOC(=O)c1cnc2c(Cl)ccc(Cl)c2c1N,test_scaffolds
CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1N,test_scaffolds
CCOC(=O)c1cnc2c(C)ccc(Cl)c2c1N,test_scaffolds
CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2c(Cl)cc(C)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2c(C)cc(Br)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2c(C)c(Br)ccc2c1N,test_scaffolds
CCOC(=O)c1cnc2c(Br)cc(C)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2c(OC)ccc(Cl)c2c1N,test_scaffolds
CCOC(=O)c1cnc2c(Cl)ccc(OC)c2c1N,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)NC(C)c2ccccc2C)cc1,test_scaffolds
CCOC(=O)c1cnc2ccccc2c1Br,test_scaffolds
CCOC(=O)c1cnc2ccc(OC)cc2c1Br,test_scaffolds
CCOC(=O)c1cnc2c(OC)cccc2c1Br,test_scaffolds
CCOC(=O)c1cnc2ccc(F)cc2c1Br,test_scaffolds
CCOC(=O)c1cnc2cc(F)ccc2c1Br,test_scaffolds
CCOC(=O)c1cnc2c(F)cccc2c1Br,test_scaffolds
CCOC(=O)c1cnc2cc(F)cc(F)c2c1Br,test_scaffolds
CCOC(=O)c1cnc2c(F)ccc(F)c2c1Br,test_scaffolds
CCOC(=O)c1cnc2c(F)cc(F)cc2c1Br,test_scaffolds
CCOC(=O)c1cnc2c(F)c(F)ccc2c1Br,test_scaffolds
Cc1ccccc1C(C)NC(=O)NCc1ccc(C(=O)N(C)C)cc1,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)NCC(=O)Nc2ccccc2)c1,test_scaffolds
CCOc1cc(-c2ccccc2)sc1C(=O)NCC(=O)OC,test_scaffolds
CN(CC1CC1)C(=O)Cc1csc(-c2ccccc2)n1,test_scaffolds
CN(CC1CC1)C(=O)Cc1csc(NC(=O)c2ccco2)n1,test_scaffolds
CC(NC(=O)NCCCn1cncn1)c1ccccc1F,test_scaffolds
O=C(CCCN1CCOC1=O)Nc1nccs1,test_scaffolds
Cc1csc(NC(=O)CCCN2CCOC2=O)n1,test_scaffolds
Cc1cnc(NC(=O)CCCN2CCOC2=O)s1,test_scaffolds
O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCC1c1ccc[nH]1,test_scaffolds
CN(C)C(=O)Cc1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
CN(C)C(=O)Cc1nc(-c2ccc(Cl)cc2Cl)cs1,test_scaffolds
COc1ccc(-c2nc(CC(=O)N(C)C)sc2C)cc1,test_scaffolds
Cc1ccc(-c2csc(CC(=O)N(C)C)n2)cc1,test_scaffolds
CC(C)CC(=O)Nc1ccc(-c2csc(CC(=O)N(C)C)n2)cc1,test_scaffolds
CN(C)C(=O)Cc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)cs1,test_scaffolds
Cc1sc(CC(=O)N(C)C)nc1-c1ccccc1,test_scaffolds
Cc1sc(CC(=O)N(C)C)nc1-c1ccc(F)cc1,test_scaffolds
CC(C)(C)c1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
Cc1ccsc1C(=O)NCc1ncc(-c2ccccc2)o1,test_scaffolds
O=C(Nc1c[nH]ccc1=O)c1ccc(-n2cccc2)cc1,test_scaffolds
CCN(Cc1ccco1)C(C)c1nc(C(C)C)no1,test_scaffolds
CCN(Cc1ccco1)C(C)c1nc(C(C)(C)C)no1,test_scaffolds
CCCc1noc(C(C)N(CC)Cc2ccco2)n1,test_scaffolds
O=C(Nc1c[nH]ccc1=O)c1n[nH]c2ccccc12,test_scaffolds
O=C(CCc1ccccc1Cl)Nc1c[nH]ccc1=O,test_scaffolds
O=C(CCn1ccc2ccccc21)Nc1c[nH]ccc1=O,test_scaffolds
NC(=O)C1(CNC(=O)c2cnn(-c3ccccc3)n2)CCOCC1,test_scaffolds
NC(=O)C1(CNC(=O)COc2ccc3ccccc3c2)CCOCC1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)NC(C)Cn2ccnc2)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NC(C)Cn2ccnc2)c1C,test_scaffolds
CN(CCCNC(=O)c1ccc(S(N)(=O)=O)o1)c1ccccc1,test_scaffolds
CC(CCc1ccccc1)NC(=O)c1ccc(S(N)(=O)=O)o1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3C2)o1,test_scaffolds
C#Cc1cccc(NC(=O)c2cc(C3CC3)nn2C(C)(C)C)c1,test_scaffolds
Cc1ccc(-n2cnnn2)cc1NC(=O)N1CCCC1,test_scaffolds
CC(=O)N1CCCN(C(=O)c2cc(C3CC3)nn2C(C)(C)C)CC1,test_scaffolds
CC(NC(=O)NCCCn1cncn1)c1cccc(C(F)(F)F)c1,test_scaffolds
CC(NC(=O)NCc1cccc(C#N)c1)c1ccc(F)c(F)c1,test_scaffolds
O=C(CCCN1CCOC1=O)NCCc1ccccn1,test_scaffolds
CCCCc1noc(C(C)S(=O)(=O)c2ccc3ccccc3n2)n1,test_scaffolds
C=C(C)CN(CC)C(=O)CS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
O=C(CCS(=O)(=O)c1ccc2ccccc2n1)Nc1ccccc1,test_scaffolds
CC(C(=O)NC(C)(C)C)S(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
CCCCNC(=O)CS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
CCCNC(=O)CS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
CC(C)N(C(=O)CS(=O)(=O)c1ccc2ccccc2n1)C(C)C,test_scaffolds
CCC(C)(C)NC(=O)CS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
CCN(CC)C(=O)CS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
CC(C)(C)NC(=O)CS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
CCNC(=O)CCS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
COCCCNC(=O)CS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
O=S(=O)(CCCOc1ccc(F)cc1)c1nc2ccccc2[nH]1,test_scaffolds
Cc1csc(S(=O)(=O)CC(=O)NC2CCCC2)n1,test_scaffolds
CCc1nc(CS(=O)(=O)c2nc(C)cs2)cs1,test_scaffolds
CCCc1nc(CS(=O)(=O)c2nc(C)cs2)cs1,test_scaffolds
Cc1csc(S(=O)(=O)C(C)c2nc(C(C)(C)C)no2)n1,test_scaffolds
Cc1csc(S(=O)(=O)C(C)c2nc(C(C)C)no2)n1,test_scaffolds
Cc1csc(S(=O)(=O)CC(=O)NCc2ccco2)n1,test_scaffolds
Cc1csc(S(=O)(=O)Cc2csc(C(C)C)n2)n1,test_scaffolds
Cc1csc(S(=O)(=O)Cc2nc(C)no2)n1,test_scaffolds
CCCc1noc(CS(=O)(=O)c2nc(C)cs2)n1,test_scaffolds
Cc1csc(S(=O)(=O)CC(=O)N2CCc3ccccc3C2)n1,test_scaffolds
Cc1csc(S(=O)(=O)C(C)C(=O)NC2CCCC2)n1,test_scaffolds
O=S(=O)(Cc1nnnn1C1CC1)c1nc(-c2ccccc2)cs1,test_scaffolds
CCS(=O)(=O)c1nc(-c2ccccc2)cs1,test_scaffolds
CCN(CC)C(=O)CS(=O)(=O)c1nc(-c2ccccc2)cs1,test_scaffolds
CC(C)(C)NC(=O)CS(=O)(=O)c1nc(-c2ccccc2)cs1,test_scaffolds
Cc1ccc(C)c(-n2ccnc2S(=O)(=O)C(C)c2nc(C)no2)c1,test_scaffolds
Cc1cc(C)n(-c2ccc(CS(=O)(=O)c3nccn3C)cc2)n1,test_scaffolds
CC(C(=O)NCc1cccs1)S(=O)(=O)c1nccn1C,test_scaffolds
Cn1ccnc1S(=O)(=O)CC(=O)NCc1cccs1,test_scaffolds
Cc1cccc(OCCNC(=O)CS(=O)(=O)c2nccn2C)c1,test_scaffolds
Cn1ccnc1S(=O)(=O)CCOc1ccccc1,test_scaffolds
CCOC(=O)Nc1ccc(NC(=O)NC2CCC(C)CC2)cc1,test_scaffolds
COC(=O)CN(C(=O)c1csc(-c2ccco2)n1)C(C)C,test_scaffolds
COC(=O)CN(C(=O)c1cc2c(C)nn(C)c2s1)C(C)C,test_scaffolds
Cc1ccsc1CN(C)C(=O)C1COCCO1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
O=C(C1COCCO1)N1CCc2sccc2C1c1cccs1,test_scaffolds
Cc1cc(C2CCCN2C(=O)NCc2ccco2)no1,test_scaffolds
CN(CC1CCCCC1)C(=O)NCc1ccco1,test_scaffolds
Cc1cccc(NC(=O)NCC(O)c2ccc(F)cc2F)c1,test_scaffolds
COc1ccc(CNC(=O)NC(C)c2ccc(C#N)cc2)cc1,test_scaffolds
CN(CCCNC(=O)NCC1CCC1)c1ccccc1,test_scaffolds
CCOC(=O)N1CCC(NC(=O)NCC2CC2C)CC1,test_scaffolds
COCCn1cnnc1S(=O)(=O)Cc1cccc2ccccc12,test_scaffolds
CN(C(=O)CS(=O)(=O)c1ncccc1Cl)c1ccccc1,test_scaffolds
Cc1cccc(NC(=O)CS(=O)(=O)c2ncccc2Cl)c1C,test_scaffolds
COc1cccc(NC(=O)CS(=O)(=O)c2ncccc2Cl)c1,test_scaffolds
CCc1ccccc1NC(=O)CS(=O)(=O)c1ncccc1Cl,test_scaffolds
Cc1cccc(NC(=O)C(C)S(=O)(=O)c2ncccc2Cl)c1,test_scaffolds
CCc1cccc(NC(=O)CS(=O)(=O)c2ncccc2Cl)c1,test_scaffolds
O=C(CS(=O)(=O)c1ncccc1Cl)Nc1cc(F)ccc1F,test_scaffolds
Cc1ccc(NC(=O)CS(=O)(=O)c2ncccc2Cl)cc1F,test_scaffolds
O=C(CS(=O)(=O)c1ncccc1Cl)Nc1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)CS(=O)(=O)c1ncccc1Cl,test_scaffolds
Cc1ccc(C)c(NC(=O)CS(=O)(=O)c2ncccc2Cl)c1,test_scaffolds
CCc1ccc(NC(=O)CS(=O)(=O)c2ncccc2Cl)cc1,test_scaffolds
Cc1ccc(NC(=O)CS(=O)(=O)c2ncccc2Cl)c(C)c1,test_scaffolds
O=C(CS(=O)(=O)c1ncccc1Cl)Nc1ccc(F)cc1F,test_scaffolds
CCN(C(=O)CS(=O)(=O)c1ncccc1Cl)c1ccccc1,test_scaffolds
CC(C(=O)N(C)c1ccccc1)S(=O)(=O)c1ncccc1Cl,test_scaffolds
O=C(NCCc1ccc(F)cc1)NCc1nncn1-c1ccccc1,test_scaffolds
CCN(Cc1cccc(NC(=O)NC2CC2)c1)C(C)=O,test_scaffolds
COc1ccc(CNC(=O)NCc2ccccc2)cc1OC(F)F,test_scaffolds
Cc1ccc(CNC(=O)NCc2cccc(C#N)c2)cc1,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(C#N)c2)cc1,test_scaffolds
O=C(NC1CC1)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
O=C(c1cnccn1)N1CCCCc2ccccc21,test_scaffolds
CC(=O)c1ccc(C(=O)Nc2cccnc2N(C)C)s1,test_scaffolds
CN(C)c1ncccc1NC(=O)Cc1cccs1,test_scaffolds
Cc1ccc(OC(=O)c2ccnc(N(C)C)c2)cc1,test_scaffolds
COC(=O)c1ccc(OC(=O)c2ccnc(N(C)C)c2)cc1,test_scaffolds
CC(NC(=O)NCCN1CCCCCC1=O)c1cccs1,test_scaffolds
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)NC1CCCCC1,test_scaffolds
Cc1c(NC(=O)C2CCC(=O)NC2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)NCc1ccccn1,test_scaffolds
CC1CCC(NC(=O)c2ccnc(N(C)C)c2)CC1,test_scaffolds
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)NCc1cccs1,test_scaffolds
COc1cccc(NS(=O)(=O)CCc2ccccc2)c1,test_scaffolds
O=S(=O)(CCc1ccccc1)Nc1ccc(F)cc1,test_scaffolds
COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1,test_scaffolds
O=S(=O)(CCc1ccccc1)Nc1cccc(F)c1,test_scaffolds
O=S(=O)(CCc1ccccc1)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1c(NS(=O)(=O)c2cnn(C)c2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
CSc1ccc(NS(=O)(=O)CCc2ccccc2)cc1,test_scaffolds
C#Cc1cccc(NS(=O)(=O)CCc2ccccc2)c1,test_scaffolds
CC(=O)c1cccc(NS(=O)(=O)CCc2ccccc2)c1,test_scaffolds
Cc1csc(=O)n1CC(=O)NCCNc1ncccn1,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)Nc3ccccc3-n3cccn3)cc21,test_scaffolds
Cc1cc(C(N)=O)ccc1NC(=O)C1CCCCC1,test_scaffolds
CC1CCCN(C(=O)CNS(=O)(=O)c2cnn(C)c2)C1,test_scaffolds
COCC(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2cccc(OC)c2)CC1,test_scaffolds
CC1CCCCN1C(=O)CNS(=O)(=O)c1cnn(C)c1,test_scaffolds
COCC(=O)N1CCN(Cc2cccc(C#N)c2)CC1,test_scaffolds
Cc1ccc(C(C)NC(=O)NCCNC(=O)C2CC2)o1,test_scaffolds
CCN(C(=O)C(C)N1CCN(C(=O)COC)CC1)c1ccccc1,test_scaffolds
COCC(=O)N1CCN(Cc2ccccc2Oc2ccccc2)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2c(Cl)cccc2Cl)CC1,test_scaffolds
O=C(NCCNC(=O)C1CC1)NCCc1cccc(F)c1,test_scaffolds
COCC(=O)N1CCN(Cc2ccc(C(=O)OC)cc2)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2cccc(F)c2F)CC1,test_scaffolds
CCCn1nnnc1CN1CCN(C(=O)COC)CC1,test_scaffolds
O=C(NCCNC(=O)C1CC1)NCCc1cccc2ccccc12,test_scaffolds
COCC(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
COCC(=O)N1CCN(CC(=O)N(c2ccccc2)C(C)C)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1,test_scaffolds
CCN(CC)C(=O)C(c1ccccc1)N1CCN(C(=O)COC)CC1,test_scaffolds
COCC(=O)N1CCN(C(C)C(=O)N(C)c2ccccc2)CC1,test_scaffolds
COCC(=O)N1CCN(C(C)C(=O)Nc2ccccc2C)CC1,test_scaffolds
COCC(=O)N1CCN(C(C)C(=O)Nc2cc(C)cc(C)c2)CC1,test_scaffolds
COCC(=O)N1CCN(C(C)C(=O)N2CCCc3ccccc32)CC1,test_scaffolds
COCC(=O)N1CCN(C(C)C(=O)Nc2ccc(C)cc2F)CC1,test_scaffolds
COCC(=O)N1CCN(C(C)C(=O)Nc2cccc(C)c2C)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1,test_scaffolds
COCC(=O)N1CCN(C(C)C(=O)Nc2cccc(Cl)c2)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
COCC(=O)N1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1,test_scaffolds
COCC(=O)N1CCN(C(C)C(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1,test_scaffolds
CC1CC1CNC(=O)NCc1ccc(S(N)(=O)=O)s1,test_scaffolds
COC(=O)c1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
NC(=O)C1(CNS(=O)(=O)c2ccc3c(c2)CCC3)CCOCC1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2ccccc2C(N)=O)cn1,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2ccnc(N(C)C)c2)CC1,test_scaffolds
Cn1cc(S(=O)(=O)NCC(=O)N2CCCCC2)cn1,test_scaffolds
CCN(CC)C(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
CC1CC(C)CN(C(=O)CNS(=O)(=O)c2cnn(C)c2)C1,test_scaffolds
O=C(NCc1cn2ccccc2n1)NCC1Cc2ccccc2O1,test_scaffolds
Cc1ccccc1CNC(=O)NCc1cccc(C#N)c1,test_scaffolds
COCc1cccc(CNC(=O)NCc2ccccc2C)c1,test_scaffolds
CCn1cnnc1CNC(=O)Nc1ccc(OC)nc1,test_scaffolds
Cc1ccccc1CNC(=O)NCc1ccc(C(=O)N(C)C)cc1,test_scaffolds
COc1ccc(NC(=O)NC(C)Cn2cccn2)cn1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)NCc2ccccc2C)c1,test_scaffolds
Cc1ccccc1CNC(=O)NC(C)c1ccc(C#N)cc1,test_scaffolds
Cc1ccccc1CNC(=O)NCc1ccccc1NS(C)(=O)=O,test_scaffolds
COc1ccc(NC(=O)NC(C)C2CCCO2)cn1,test_scaffolds
COc1ccc(NC(=O)NCC2CCCO2)cn1,test_scaffolds
C#CCNC(=O)NCc1ccccc1COCc1ccccc1,test_scaffolds
C#CCNC(=O)NCc1cccc(COCc2ccccc2)c1,test_scaffolds
C#CCNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
C#CCNC(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CCCOC(=O)c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
CC(NC(=O)NCCCn1cccn1)c1ccc2c(c1)OCCO2,test_scaffolds
CCn1cnnc1CNC(=O)NC(C)c1ccc2c(c1)OCCO2,test_scaffolds
O=C(NCCCOC1CCCCC1)NCc1nnc2ccccn12,test_scaffolds
COc1cc(CNC(=O)NCc2nnc3ccccn23)ccn1,test_scaffolds
O=C(NCCC1CCCCC1)NCc1nnc2ccccn12,test_scaffolds
Cn1cc(S(=O)(=O)NCC(=O)NCC2(c3ccccc3)CC2)cn1,test_scaffolds
O=C(Cn1ncc2ccccc2c1=O)c1ccc(Cl)cc1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(SC(F)F)cc2)cn1,test_scaffolds
CCN(C(=O)CN1CCN(Cc2cccc(Cl)c2)CC1)C1CC1,test_scaffolds
CCN(CC)C(=O)N1CCN(Cc2cc(C#N)ccc2F)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(Cc2cc(Cl)ccc2OC)CC1,test_scaffolds
CCCOc1ccc(S(=O)(=O)Nc2ccncc2)c2ccccc12,test_scaffolds
CCN(C(=O)CN1CCN(CC(=O)NC2CC2)CC1)C1CC1,test_scaffolds
CC(COc1ccccc1)NC(=O)Nc1ccccc1,test_scaffolds
Cn1cc(NC(=O)Nc2ccccc2Br)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(Br)cc2)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(Br)c2)cn1,test_scaffolds
CCOc1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
Cn1cc(NC(=O)Nc2ccccc2Cl)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2cc(Cl)ccc2Cl)cn1,test_scaffolds
CCc1cccc(C)c1NC(=O)Nc1cnn(C)c1,test_scaffolds
CSc1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(C)c2)cc1Cl,test_scaffolds
Cn1cc(NC(=O)Nc2ccccc2C(F)(F)F)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)cn1,test_scaffolds
CC(C)c1cccc(C(C)C)c1NC(=O)Nc1cnn(C)c1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(C(C)(C)C)cc2)cn1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(Cl)cc2Cl)cn1,test_scaffolds
CC(C)c1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cn1,test_scaffolds
CN(C)S(=O)(=O)c1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CC(C)c1ccccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(F)c(F)c2F)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(F)cc2F)cn1,test_scaffolds
Cc1csc(NC(=O)N2CCCC2c2ccccc2C)n1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(F)cc2Cl)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(Cl)c2Cl)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2c(F)cccc2F)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(F)c(Cl)c2)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(Cl)cc2F)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cn1,test_scaffolds
COc1ccc(C)cc1NC(=O)Nc1cnn(C)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(C)c2)c(Br)c1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cn1,test_scaffolds
COc1ccc(NC(=O)Nc2cnn(C)c2)c(OC)c1,test_scaffolds
COc1ccc(NC(=O)Nc2cnn(C)c2)cc1Cl,test_scaffolds
CCOc1ccccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
CCc1cccc(CC)c1NC(=O)Nc1cnn(C)c1,test_scaffolds
CCc1nnc(NC(=O)N2CCCC2c2ccccc2Cl)s1,test_scaffolds
Cn1cc(NC(=O)Nc2ccccc2Oc2ccccc2)cn1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)Nc1cnn(C)c1,test_scaffolds
CCCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1cnn(C)c1,test_scaffolds
CCc1ccc(Cl)c(CC)c1NC(=O)Nc1cnn(C)c1,test_scaffolds
COc1cc(C)c(NC(=O)Nc2cnn(C)c2)cc1OC,test_scaffolds
COc1cc(OC)c(NC(=O)Nc2cnn(C)c2)cc1Cl,test_scaffolds
Cc1cccc(-c2noc(CN3CCOC(C)C3)n2)c1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(Br)cc2Cl)cn1,test_scaffolds
CCN(CC)C(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
CCN(CC)C(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
COc1cc(NC(=O)Nc2cnn(C)c2)c(OC)cc1Cl,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(Cl)c2F)cn1,test_scaffolds
CCCOc1ccccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)cn1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
Cc1cccc(-c2nc(CN3CCOCC3)no2)c1,test_scaffolds
CC(C)c1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
Cn1cc(NC(=O)Nc2ccccc2SC(F)F)cn1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CC(C)C(=O)Nc1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CC(C)NS(=O)(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CNS(=O)(=O)c1cc(NC(=O)Nc2cnn(C)c2)ccc1C,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(C(N)=O)cc2)cn1,test_scaffolds
NC(=O)c1ccc(NC(=O)N2CCCC2c2ccccc2Cl)cc1,test_scaffolds
CSc1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
Cc1ccc(C(C)NC(=O)NCCCn2cncn2)o1,test_scaffolds
Cn1cc(NC(=O)Nc2cc(F)cc(F)c2)cn1,test_scaffolds
Cc1ccc(C(C)NC(=O)NCCCN2CC(C)OC(C)C2)o1,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(C)c2)cc1C(F)(F)F,test_scaffolds
Cc1ccc(C(C)NC(=O)NCCCCN2CCOCC2)o1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(OCC(F)(F)F)cc2)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2ccccc2S(C)(=O)=O)cn1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)N(C)Cc2c(C)noc2C)c1,test_scaffolds
CCCNC(=O)CNC(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
O=C(NCc1ccccn1)Nc1nc(-c2ccccc2)ns1,test_scaffolds
CCCNC(=O)CNC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CN(Cc1cc(Br)cs1)C(=O)C1CCOCC1,test_scaffolds
CN(Cc1cc(Br)cs1)C(=O)COc1ccccc1,test_scaffolds
CN(Cc1cc(Br)cs1)C(=O)c1ccccn1,test_scaffolds
CN(Cc1cc(Br)cs1)C(=O)c1ccncc1,test_scaffolds
Cc1cccc(C(=O)N(C)Cc2cc(Br)cs2)n1,test_scaffolds
O=C(Nc1ccc(F)cc1Br)NC1CC1,test_scaffolds
Cc1cccc(-c2noc(CN3CCOCC3C)n2)c1,test_scaffolds
Fc1ccc(-n2cc(-c3ccnc(NCc4ccco4)n3)cn2)cc1,test_scaffolds
Cc1nn(C)c(C)c1-c1nc2c([nH]1)c(C)nn2-c1ccccc1,test_scaffolds
CN1CCN(C(=O)CCCNC(=O)C2CC2)CC1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Nc2cnn(C)c2)c(C(F)(F)F)c1,test_scaffolds
Cn1cc(NC(=O)Nc2ccccc2SCC(F)(F)F)cn1,test_scaffolds
COc1ccc(NC(=O)Nc2cnn(C)c2)cc1OC(F)F,test_scaffolds
COc1ccccc1N1CCN(C(=O)CN(C)c2cnccn2)CC1,test_scaffolds
Cn1cc(NC(=O)Nc2cc(Cl)ccc2OCC(F)(F)F)cn1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)c2ccn(-c3ccc(F)cc3)n2)CC1,test_scaffolds
CC(=O)Nc1cc(NC(=O)Nc2cnn(C)c2)ccc1F,test_scaffolds
CC(C)c1noc(CCC(=O)NCCC2=CCCCC2)n1,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(OC(F)(F)F)c2)cn1,test_scaffolds
CC(C)CC(=O)Nc1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
COc1ccc(NC(=O)Nc2cnn(C)c2)cc1NC(C)=O,test_scaffolds
Cc1ccc(CNC(=O)CCc2c[nH]c3ccccc23)s1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CN(C)c1ccccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
CC(C)C(=O)Nc1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1Cl,test_scaffolds
CCN(CC)C(=O)Cc1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CCN(CC)C(=O)COc1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CCCOc1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CC(C)Oc1ccc(NC(=O)Nc2cnn(C)c2)cc1Cl,test_scaffolds
Cn1c(=O)ccn(CC(=O)NCc2nc3ccccc3[nH]2)c1=O,test_scaffolds
CC(=O)N1CCN(C(=O)CCCNC(=O)C2CC2)CC1,test_scaffolds
COCCOc1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CCN(Cc1ccccc1NC(=O)Nc1cnn(C)c1)C(C)=O,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(F)c(C(N)=O)c2)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2ccccc2SCC(N)=O)cn1,test_scaffolds
Cc1cc(C(N)=O)ccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
COCc1ccccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(OC(F)F)c2)cn1,test_scaffolds
CCOC(=O)Nc1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
O=C(C1COCCO1)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
CCCCOC(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CCCOC(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CCC(CNC(=O)NCC(C)N1CCOCC1)c1ccccc1,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2ccccc2)cc1OC(F)F,test_scaffolds
O=C(NCc1ccncc1)c1ccn(-c2ccc(F)cc2)n1,test_scaffolds
Cc1nn(C)cc1-c1ccnc(NC2CCOC(C)(C)C2)n1,test_scaffolds
CC(C)Oc1ccccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)C)cc1NC(=O)Nc1cnn(C)c1,test_scaffolds
CCC(=O)Nc1ccc(C)c(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(OC(F)F)cc2OC(F)F)cn1,test_scaffolds
COc1cc(NC(=O)Nc2cnn(C)c2)ccc1NC(C)=O,test_scaffolds
CCC(=O)Nc1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
Cc1ccc(Oc2ccc(NC(=O)Nc3cnn(C)c3)cn2)cc1C,test_scaffolds
Cc1ccc(Oc2ccc(NC(=O)Nc3cnn(C)c3)cn2)cc1,test_scaffolds
COc1ccc(NC(=O)Nc2cnn(C)c2)cc1F,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(F)cc2Br)cn1,test_scaffolds
CC(C)Oc1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
Cc1cc(Br)cc(C)c1NC(=O)Nc1cnn(C)c1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(Cl)c(F)c2)cn1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CN(C)c1c(Cl)cccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
CC(C)N(C)c1ccc(NC(=O)Nc2cnn(C)c2)cc1F,test_scaffolds
CCNC(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
O=C(Nc1cccnc1)N1CCCC1c1cccc(Br)c1,test_scaffolds
Cc1ccc(Br)cc1NC(=O)Nc1cnn(C)c1,test_scaffolds
CN(C)C(=O)COc1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CCOc1cc(F)ccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
COC(=O)Nc1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)cn1,test_scaffolds
CCCN(CCC)C(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(COCc3ccco3)c2)cn1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(OC(F)F)c(F)c2)cn1,test_scaffolds
COCCOc1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CCCOc1ccc(Cl)cc1NC(=O)Nc1cnn(C)c1,test_scaffolds
CCOc1cc(C)ccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
Cc1ccc(OCC(=O)N2CCCC(C(N)=O)C2)cc1C,test_scaffolds
NC(=O)C1CCCN(C(=O)COc2ccccc2F)C1,test_scaffolds
Cn1nc(C(=O)N2CCCC(C(N)=O)C2)ccc1=O,test_scaffolds
CCOc1ccccc1OCC(=O)N1CCCC(C(N)=O)C1,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCCC(C(N)=O)C2)cc1,test_scaffolds
Cc1cccc(OC(C)C(=O)N2CCCC(C(N)=O)C2)c1,test_scaffolds
CC=Cc1ccc(OCC(=O)N2CCCC(C(N)=O)C2)c(OC)c1,test_scaffolds
CCCCn1nc(C(=O)N2CCCC(C(N)=O)C2)ccc1=O,test_scaffolds
CCCn1nc(C(=O)N2CCCC(C(N)=O)C2)ccc1=O,test_scaffolds
CCn1nnc2cc(C(=O)N3CCCC(C(N)=O)C3)ccc21,test_scaffolds
C=CCc1ccc(OCC(=O)N2CCCC(C(N)=O)C2)c(OC)c1,test_scaffolds
CC(Oc1ccc(F)cc1)C(=O)N1CCCC(C(N)=O)C1,test_scaffolds
CC(C)(C)c1ccc(OCC(=O)N2CCCC(C(N)=O)C2)cc1,test_scaffolds
NC(=O)C1CCCN(C(=O)CCCc2nc3ccccc3s2)C1,test_scaffolds
NC(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
NC(=O)C1CCCN(C(=O)c2cccc(Oc3ccccc3)c2)C1,test_scaffolds
CCOc1ccc(OCC(=O)N2CCCC(C(N)=O)C2)cc1,test_scaffolds
NC(=O)C1CCCN(C(=O)Cc2csc(-c3ccccc3)n2)C1,test_scaffolds
Cc1cc(OCC(=O)N2CCCC(C(N)=O)C2)ccc1C(C)C,test_scaffolds
CCc1cccc(OCC(=O)N2CCCC(C(N)=O)C2)c1,test_scaffolds
COc1ccc(OCC(=O)N2CCCC(C(N)=O)C2)cc1,test_scaffolds
Cc1cccc(OCC(=O)N2CCCC(C(N)=O)C2)c1,test_scaffolds
CC(C)CNC(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
CCOc1ccccc1OCC(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CCc1ccccc1OCC(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CC1(C(=O)NCCN2CCOCC2)CC1(Cl)Cl,test_scaffolds
O=C(CCC(=O)c1cccs1)NCCN1CCOCC1,test_scaffolds
Cc1ccc(C)c(SCC(=O)NCCN2CCOCC2)c1,test_scaffolds
COc1cccc(CC(=O)NCCN2CCOCC2)c1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)C(C)Oc2ccc(C)cc2)C1,test_scaffolds
CCCCn1nc(C(=O)N2CCCC(C(=O)OCC)C2)ccc1=O,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccccc2CC)C1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)CCC(=O)c2cccs2)C1,test_scaffolds
COC(=O)CN(C(=O)c1cc2c(s1)CCC2)C(C)C,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(OCCn3cccn3)c2)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(OCCc3ccccc3)c2)cn1,test_scaffolds
CC1CN(c2ccccc2NC(=O)Nc2cnn(C)c2)CC(C)O1,test_scaffolds
CCC(C)(C)NC(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CNC(=O)c1cc(NC(=O)Nc2cnn(C)c2)ccc1Cl,test_scaffolds
COCCOc1cc(C)ccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
Cn1cc(NC(=O)Nc2ccccc2OCCC(N)=O)cn1,test_scaffolds
O=C(NCc1ccncc1)Nc1cccc(C(=O)N2CCCCC2)c1,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(C(=O)N3CCCCC3)c2)cn1,test_scaffolds
CN(CC(=O)N1CCN(c2ccccc2F)CC1)c1cnccn1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)cn1,test_scaffolds
Cc1cccc(NC(=O)CCNC(=O)C2CC2C)n1,test_scaffolds
Cc1cc(Cl)ccc1OCC(=O)c1ccco1,test_scaffolds
Cc1cc(Cl)ccc1OCC(=O)c1cccn1C,test_scaffolds
Cc1cc(OCC(=O)c2ccco2)ccc1Cl,test_scaffolds
Cc1cc(OCC(=O)c2cccn2C)ccc1Cl,test_scaffolds
CCn1ncc2[nH]c(-c3cccn3-c3cccnc3)nc21,test_scaffolds
Cc1cc(C)nc(SCC(=O)c2cccn2C)n1,test_scaffolds
Cn1cccc1C(=O)COc1ccc(Br)cc1,test_scaffolds
O=C(COc1cccc(Br)c1)c1ccco1,test_scaffolds
Cn1cccc1C(=O)COc1cccc(Br)c1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)NCC3Cc4ccccc4O3)cc12,test_scaffolds
CC(=O)C(C)Oc1c(Cl)cc(Cl)c2ccc(C)nc12,test_scaffolds
CC(C)NC(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1,test_scaffolds
CC(C)NC(=O)c1ccc(NC(=O)NCCc2ccc(F)cc2)cc1,test_scaffolds
CC(C)NC(=O)c1ccc(NC(=O)NC2CCCCC2C)cc1,test_scaffolds
CC1CCC(NC(=O)Nc2ccc(C(=O)NC(C)C)cc2)CC1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)N3CCc4ccccc4C3)cc12,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)N3CC(C)OC(C)C3)cc12,test_scaffolds
CC(OCc1ccccc1)C(=O)NCCc1nc2ccccc2s1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)N3CCOCC3)cc12,test_scaffolds
O=C(CNC(=O)c1ccc2c(c1)Cc1ccccc1-2)NC1CC1,test_scaffolds
O=C(CNC(=O)C1CCCC1)NCC(=O)NC1CC1,test_scaffolds
COc1ccc(C)cc1C(C)NC(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
CC(C)CN(C(=O)Nc1ccc(C(=O)NC(C)C)cc1)C1CC1,test_scaffolds
CC(C)NC(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NCCc2ccccc2)c(C)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NCC2CCCO2)c(C)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NC2CC2)c(C)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NCCc2ccc(F)cc2)c(C)c1,test_scaffolds
Cc1cc(C)cc(OCCN(C)C(=O)CNC(=O)C2CCCC2)c1,test_scaffolds
Cc1cccc(OCCN(C)C(=O)CNC(=O)C2CCCC2)c1,test_scaffolds
Cc1ccccc1OCCN(C)C(=O)CNC(=O)C1CCCC1,test_scaffolds
Cc1cccc(N2CCN(C(=O)CN(C)c3cnccn3)CC2)c1,test_scaffolds
CCCCc1cn(CC2CCN(C(=O)c3ccccc3)CC2)nn1,test_scaffolds
CC(NC(=O)NCc1cnn(Cc2ccccc2)c1)c1ccco1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)Nc2cnn(C)c2)c(C)c1,test_scaffolds
CC(C)COc1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
CC(C)COc1ccccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1ccccc1OCC(C)C,test_scaffolds
CC(C)COc1ccccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
CCOc1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
CCOc1cccc(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
CCOc1cccc(NC(=O)NCC(OC)c2ccccc2)c1,test_scaffolds
CCOc1cccc(NC(=O)NCC(O)c2ccc(OC)cc2)c1,test_scaffolds
CCOc1cccc(NC(=O)N(C)Cc2c(C)noc2C)c1,test_scaffolds
Cc1cc(NC(=O)CCc2nc(C(C)C)no2)no1,test_scaffolds
CCOc1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
Cc1cc(NC(=O)Cn2cncn2)n(-c2ccccc2)n1,test_scaffolds
O=C(Cn1cncn1)Nc1ccnn1-c1ccccc1,test_scaffolds
COc1ccc(-c2ccn(CC(=O)Nc3cn(C)nn3)n2)cc1OC,test_scaffolds
CCCOc1ccc(NC(=O)NCC2CCCO2)cc1Cl,test_scaffolds
CCCOc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1Cl,test_scaffolds
Cc1c(C(C)NC(=O)Cc2ccc(OC(F)(F)F)cc2)cnn1C,test_scaffolds
CCCOc1ccc(NC(=O)Nc2cnn(C)c2)cc1Cl,test_scaffolds
NC(=O)C(NC(=O)c1ccn(-c2ccc(F)cc2)n1)c1ccccc1,test_scaffolds
CC(Cn1cccn1)NC(=O)C1CCC(=O)NC1,test_scaffolds
CC(Cn1ccnc1)NC(=O)c1cc(C2CC2)nn1C(C)(C)C,test_scaffolds
Cn1nccc1NC(=O)Cn1nnc(-c2c(F)cccc2F)n1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)N(CCO)Cc1ccccc1,test_scaffolds
O=C(Cc1ccccc1F)N(CCO)Cc1ccccc1,test_scaffolds
O=C(Nc1ccc(-n2cncn2)nc1)N(CC1CCOC1)C1CC1,test_scaffolds
C=CCN(Cc1cccs1)C(=O)Nc1ccc(-n2cncn2)nc1,test_scaffolds
Cc1csc(CNC(=O)Nc2ccc(-n3cncn3)nc2)n1,test_scaffolds
O=C(Nc1ccc(-n2cncn2)nc1)N1CCOCC1,test_scaffolds
O=C(NCCc1cccs1)Nc1ccc(-n2cccn2)nc1,test_scaffolds
Cc1nc(NC(=O)N2CCCC(Cc3ccc(F)cc3)C2)nn1C,test_scaffolds
O=C(NCC1CCC1)Nc1ccc(-n2cccn2)nc1,test_scaffolds
CC(=O)Nc1nc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cs1,test_scaffolds
COc1cc(CNC(=O)c2ccn(-c3ccc(F)cc3)n2)ccn1,test_scaffolds
CCC1CN(C(=O)Cc2coc(-c3ccccc3)n2)CCO1,test_scaffolds
CC(OCc1ccccc1)C(=O)NC(C1CC1)C1CC1,test_scaffolds
CN(Cc1ccc(F)c(F)c1)C(=O)c1ccn(-c2ccc(F)cc2)n1,test_scaffolds
Cc1cc(C2CCCN2C(=O)CCc2nc(C(C)C)no2)no1,test_scaffolds
CCn1cnnc1CNC(=O)NCCSc1ccccc1,test_scaffolds
CC(C)CNC(=O)c1ccc(NC(=O)NC2CC2)cc1Cl,test_scaffolds
CC(C)CNC(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1Cl,test_scaffolds
CCOc1ccc(NC(=O)NCC2CCCO2)c(C)c1,test_scaffolds
CCn1cnnc1CNC(=O)NCCSc1ccc(C)cc1,test_scaffolds
CCOc1ccc(NC(=O)NCC(=O)N2CCCC2)c(C)c1,test_scaffolds
Cc1cc(N2CCN(C(=O)C3CCC(=O)NC3)CC2)nc(C(C)C)n1,test_scaffolds
CCOc1ccc(NC(=O)Nc2cnn(C)c2)c(C)c1,test_scaffolds
COc1cc(CNC(=O)NCc2cccc(F)c2)cc(OC)c1OC,test_scaffolds
Cc1ccc(CNc2nccc(-c3cnn(-c4ccc(F)cc4)c3)n2)o1,test_scaffolds
COc1ccc(C(=O)NC(C2CC2)C2CC2)cc1OC(F)F,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)NCCc2ccc(F)cc2)cc1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)NC2CCCCC2C)cc1,test_scaffolds
O=C(NCC(=O)N1CCCCC1)Nc1ccccc1-n1cccn1,test_scaffolds
COC(=O)c1ccc(CN(C)C(=O)c2cccn2C)cc1,test_scaffolds
O=C(NCc1nnc2ccccn12)Nc1ccccc1-n1cccn1,test_scaffolds
O=C(NCCSc1ccccc1)Nc1ccccc1-n1cccn1,test_scaffolds
CC1CC1C(=O)Nc1ccc(C(=O)N(C)CCc2ccccc2)cc1,test_scaffolds
CCc1c(C(=O)N(C)CCc2ccccc2)cnn1-c1ccccn1,test_scaffolds
Cc1cc(C)c(CNC(=O)Cn2ccc(=O)n(C)c2=O)c(C)c1,test_scaffolds
CC(c1cccc(Cl)c1)N(C)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
Cc1ccc(C(C)N(C)C(=O)Cn2ccc(=O)n(C)c2=O)cc1,test_scaffolds
CC(c1ccccc1Cl)N(C)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
CC(c1cc(F)ccc1F)N(C)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
COc1ccc(C(C)NC(=O)Cn2ccc(=O)n(C)c2=O)cc1OC,test_scaffolds
CCN(Cc1ccccc1Cl)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
Cc1nn(C)cc1-c1ccnc(N2CCN(c3ccccc3)C(=O)C2)n1,test_scaffolds
Cc1cc(NC(=O)C(C)OCc2ccccc2)n(C)n1,test_scaffolds
Cc1cc(C(C)NC(=O)CCc2nc(C(C)C)no2)c(C)s1,test_scaffolds
Cc1cc(CN(C)C(=O)C(C)OCc2ccccc2)no1,test_scaffolds
CC(=O)N1CCC(NC(=O)NC(C2CC2)C2CC2)CC1,test_scaffolds
CC(=O)N1CCC(NC(=O)NCC2CC2C)CC1,test_scaffolds
O=C1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CN1,test_scaffolds
COC(=O)CNC(=O)Cc1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
Cc1ncsc1C(=O)N1CCN(C)CC1c1ccccc1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)N(CC(C)C)C2CC2)cc1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)N(C)Cc2c(C)noc2C)cc1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)NC2CCCC(C)C2)cc1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)N(C)CCc2ccccc2)cc1,test_scaffolds
CN(CCNC(=O)c1sccc1Br)c1ccccc1,test_scaffolds
O=C(Nc1cccc(OCc2cccc(F)c2)c1)N1CCCC(O)C1,test_scaffolds
O=C(Nc1cccc(Cn2ccnc2)c1)c1cccnc1-n1cncn1,test_scaffolds
Cn1ccc(C(=O)Nc2nnc3ccccn23)cc1=O,test_scaffolds
O=C(CCC(=O)c1ccccc1)N=c1[nH]nc2ccccn12,test_scaffolds
CCc1c(C(=O)NCCOc2ccccc2)[nH]c(C)c1C(C)=O,test_scaffolds
Cc1occc1C(=O)NCC(=O)NCCc1c[nH]c2ccccc12,test_scaffolds
CC(NC(=O)c1ccoc1)C(=O)NCCc1c[nH]c2ccccc12,test_scaffolds
CCC(=O)Nc1cccc(C(=O)NCCCc2ccccc2)c1,test_scaffolds
COCCNC(=O)c1sc(-c2ccccc2)cc1OC,test_scaffolds
CCCc1c(C(=O)N2CC(C)OC(C)C2)[nH]c(C)c1C(=O)OC,test_scaffolds
O=C(COc1ccc(Cl)c2cccnc12)NCCNC(=O)C1CC1,test_scaffolds
O=C(NCc1cccnc1-n1cccn1)c1cccc(-n2cccc2)c1,test_scaffolds
Cc1csc(CNC(=O)NCCc2ccc3c(c2)OCO3)n1,test_scaffolds
COc1ccc(C(C)NC(=O)NC(C)Cn2cccn2)cc1F,test_scaffolds
COCc1cccc(CNC(=O)NC(C)c2ccc(OC)c(F)c2)c1,test_scaffolds
COc1ccc(C(C)NC(=O)NCCCn2cncn2)cc1F,test_scaffolds
CC1Oc2ccccc2OC1C(=O)NCC(O)c1ccc(F)c(F)c1,test_scaffolds
Cc1nn(C)cc1-c1ccnc(NC2CCOCC2)n1,test_scaffolds
O=C(Cn1cc(-c2cncnc2)cn1)Nc1ccnn1Cc1ccco1,test_scaffolds
COC(=O)C(C)Oc1ccc(Cl)c2cccnc12,test_scaffolds
COc1ccc(C(C)NC(=O)NCc2cccc(C#N)c2)cc1F,test_scaffolds
Cc1nccn1Cc1cccc(CNC(=O)NCC(=O)NC2CC2)c1,test_scaffolds
CCn1cnnc1CNC(=O)NCC(=O)NC1CC1,test_scaffolds
O=C(NCC1CCC1)c1cnc(OCC(F)(F)F)c(Cl)c1,test_scaffolds
CCc1c(C(=O)NCc2cccc(OC)c2)[nH]c(C)c1C(C)=O,test_scaffolds
CC1CCCN(C(=O)c2cc3c(cc2O)OCO3)C1,test_scaffolds
CCCc1c(C(=O)N2CCOCC2)[nH]c(C)c1C(=O)OC,test_scaffolds
CC(Oc1ccccc1Cl)C(=O)NCC1CCC1,test_scaffolds
O=C(CCNS(=O)(=O)c1cccnc1)NCC1CCC1,test_scaffolds
O=C(COc1ccc(F)cc1Cl)NCC1CCC1,test_scaffolds
O=C(Cc1ccc(Br)cc1)NCC1CCC1,test_scaffolds
O=C(COc1ccc(Br)cc1)NCC1CCC1,test_scaffolds
O=C(COc1ccc(Cl)cc1)NCC1CCC1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NC2CCCCC2)c(C)c1,test_scaffolds
CCc1c(C(=O)N(C)Cc2cccc(Cl)c2)[nH]c(C)c1C(C)=O,test_scaffolds
CN(CCOc1ccc(Cl)cc1)C(=O)CNC(=O)C1CCCC1,test_scaffolds
COC(=O)CCNC(=O)c1sc(-c2ccccc2)cc1OC,test_scaffolds
COc1cc(-c2ccccc2)sc1C(=O)NCCNC(C)=O,test_scaffolds
O=C(COc1ccc(Cl)cc1Cl)NCC1CCC1,test_scaffolds
CC(Oc1cccc(Cl)c1)C(=O)NCC1CCC1,test_scaffolds
Cn1nc(C(C)(C)C)cc1NC(=O)Cn1cnc(-c2ccccc2)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NC2CCC(C)CC2)c(C)c1,test_scaffolds
Cc1nnc(C(C)Sc2nnc(-c3ccc(C(C)(C)C)cc3)o2)o1,test_scaffolds
COc1ccc(C)cc1C(C)NC(=O)NCCCn1cncn1,test_scaffolds
COCCCNC(=O)c1sc(-c2ccccc2)cc1OC,test_scaffolds
CCNC(=O)c1sc(-c2ccccc2)cc1OC,test_scaffolds
CC(C)Oc1ccccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
COc1ncc(C(=O)N2CCC(n3cc(CC(C)C)nn3)CC2)cn1,test_scaffolds
CSc1ccc2c(c1)CCN(C(=O)Nc1nc(C)n(C)n1)C2,test_scaffolds
COc1ccc(C(O)CNC(=O)C2(c3cccc(Cl)c3)CC2)cc1,test_scaffolds
CCCOc1cccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
Cc1csc(CNC(=O)NCC2COc3ccccc3C2)n1,test_scaffolds
O=C(NCCC1=CCCCC1)Nc1cccnc1-n1cccn1,test_scaffolds
CCC1CCCN(C(=O)C(C)Oc2cccc(F)c2)C1,test_scaffolds
CCC1CCCN(C(=O)COc2ccc(C(C)=O)cc2)C1,test_scaffolds
CCC1CCCN(C(=O)c2ccc(CSc3ncn[nH]3)cc2)C1,test_scaffolds
O=C(CC1CCCCCC1)N1CCC(n2cc(C3CC3)nn2)CC1,test_scaffolds
CCC1CCCN(C(=O)c2ccc(=O)n(CCOC)n2)C1,test_scaffolds
CCC1CCCN(C(=O)CCNS(=O)(=O)c2ccc(F)cc2)C1,test_scaffolds
CCC1CCCN(C(=O)CCC(=O)c2ccc(C)s2)C1,test_scaffolds
CCC1CCCN(C(=O)C(C)Oc2ccccc2)C1,test_scaffolds
CN(C)c1ncccc1C(=O)Nc1ccc(Oc2ncccn2)cc1,test_scaffolds
CCC1CCCN(C(=O)COc2ccccc2C)C1,test_scaffolds
CCC1CCCN(C(=O)COc2ccccc2OC)C1,test_scaffolds
CCC1CCCN(C(=O)COc2ccc(OC)cc2)C1,test_scaffolds
CCC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
CCOc1ncccc1NC(=O)NC(C)Cn1cccn1,test_scaffolds
CCC1CCCN(C(=O)CCC(=O)c2cccs2)C1,test_scaffolds
CCC1CCCN(C(=O)C(C)Oc2ccc(C#N)cc2)C1,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc(Oc3ncccn3)cc2)cc1,test_scaffolds
CCCn1nc(C(=O)N2CCCC(CC)C2)ccc1=O,test_scaffolds
CCC1CCCN(C(=O)COc2ccc(F)cc2)C1,test_scaffolds
COc1cccc(CC(=O)Nc2ccc(Oc3ncccn3)cc2)c1,test_scaffolds
CCOc1ccc(OCC(=O)N2CCCC(CC)C2)cc1,test_scaffolds
O=C(Cc1ccccc1F)Nc1ccc(Oc2ncccn2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1ccc(Oc2ncccn2)cc1,test_scaffolds
Cc1ccccc1CC(=O)Nc1ccc(Oc2ncccn2)cc1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)Nc1ccc(Oc2ncccn2)cc1,test_scaffolds
CCOc1ncccc1NC(=O)NCC1CCCO1,test_scaffolds
CCc1c(C(=O)NCc2cccc(Cl)c2)[nH]c(C)c1C(C)=O,test_scaffolds
Cc1nn(C)cc1-c1ccnc(N(C)Cc2noc(C(C)C)n2)n1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)c1ccnc(-n2ccnc2)c1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)NCCCn3cccn3)cn2)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)N3CCCC3)cn2)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)NC(C3CC3)C3CC3)cn2)n1,test_scaffolds
CCc1ccc(CCC(=O)Nc2c(C)nn(C)c2C)cc1,test_scaffolds
Cc1nc(NC(=O)N2CCc3ccccc3C2)nn1C,test_scaffolds
COc1cccc(NC(=O)CN2CCN(CC(=O)NC(C)C)CC2)c1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(CC(=O)NC(C)C)CC2)c(C)c1,test_scaffolds
O=C(CN1CCN(C(=O)c2cccs2)CC1)N1CCOCC1,test_scaffolds
CCCn1cc(-c2ccnc(NC3CCOCC3)n2)c(C)n1,test_scaffolds
CCn1cc(NC(=O)Cn2cc(C)c(-c3ccc(OC)cc3)n2)nn1,test_scaffolds
Cc1cc(C)n2nc(C(=O)NCC(=O)N3CCCCC3)nc2n1,test_scaffolds
CC(CN1CCOCC1)NC(=O)Cc1ccc(OC(F)(F)F)cc1,test_scaffolds
COc1cccc(OC)c1-c1ccn(CC(=O)Nc2cn(C)nn2)n1,test_scaffolds
O=C(NC1CCOc2ccccc21)c1ccnc(-n2ccnc2)c1,test_scaffolds
C#CCNC(=O)c1sc(-c2ccccc2)cc1OC,test_scaffolds
C#CCNC(=O)c1cc(C)nc2cc(Br)ccc12,test_scaffolds
O=C(NCCCOc1ccccc1)NCC1CCOC1,test_scaffolds
O=C(NCc1ccc(-n2cccn2)cc1)c1ccnc(-n2ccnc2)c1,test_scaffolds
CCOC(=O)N(C)CC(=O)Nc1ccc2ccccc2n1,test_scaffolds
COc1cc(C(=O)Nc2ncccc2C)ccc1OC1CCCC1,test_scaffolds
COc1cc(C(=O)Nc2ccccn2)ccc1OC1CCCC1,test_scaffolds
CCCS(=O)(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)NC2CCOc3ccccc32)c1,test_scaffolds
Cc1cc(Br)ccc1C(=O)NC1CCOc2ccccc21,test_scaffolds
CCc1c(C(=O)N(C)C(C)c2ccccc2)[nH]c(C)c1C(C)=O,test_scaffolds
COc1cc(-c2ccccc2)sc1C(=O)NCC(=O)N(C)C,test_scaffolds
CN1CCC(CNc2ncnc3[nH]ncc23)c2ccccc21,test_scaffolds
COc1cccc(C2CCCN2C(=O)Nc2cccnc2OC)c1,test_scaffolds
CCn1c(=O)n(CCC(=O)NCc2ccncc2)c2ccccc21,test_scaffolds
O=c1ccccn1Cc1nc(COc2ccc(F)cc2)no1,test_scaffolds
O=C(NCc1cccc(N2CCCC2=O)c1)NCc1cc[nH]n1,test_scaffolds
NC(=O)C1CCCN(S(=O)(=O)N2CCCCCC2)C1,test_scaffolds
CC(Cn1cccn1)NC(=O)N1CCN(Cc2cccnc2)CC1,test_scaffolds
Cc1cc(CN2CCN(C(=O)Cn3cccn3)CC2)on1,test_scaffolds
Cn1[nH]c(-c2ccncc2)c(C(=O)c2cn(C)c3ccccc23)c1=O,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)NC(C)Cn1cccn1,test_scaffolds
Cc1ccc(-c2nc(C)sc2CC(=O)N(C)CC(N)=O)cc1,test_scaffolds
CC(Cn1ccnc1)NC(=O)c1ccc(Cl)c(N2CCCC2=O)c1,test_scaffolds
CN1CC(C(=O)NCCOc2ccc3c(c2)OCO3)CC1=O,test_scaffolds
CC(C)Oc1ncccc1CNC(=O)C(C)n1cncn1,test_scaffolds
Cc1cc(CN2CCN(C(=O)NCCc3ccccn3)CC2)on1,test_scaffolds
O=S(=O)(Nc1cccc(-c2cnco2)c1)c1ccc2c(c1)CCO2,test_scaffolds
Cc1csc(CNC(=O)c2ccc(C(F)(F)F)nc2)n1,test_scaffolds
O=C(NCc1cc[nH]n1)N1CCOC(c2ccc(F)cc2)C1,test_scaffolds
c1cnc2c(CCNc3cncc(-n4cccn4)n3)cccc2c1,test_scaffolds
O=C(NCc1cc[nH]n1)Nc1nnc(C2CC2)s1,test_scaffolds
COc1ccc(C(N)=O)c(OCC(=O)N(C)Cc2cccs2)c1,test_scaffolds
O=C(COCc1ccccc1Cl)Nc1nnc(C2CC2)s1,test_scaffolds
N#Cc1ccnc(N2CCN(Cc3coc(-c4ccccc4)n3)CC2)c1,test_scaffolds
O=C(NCCc1ccc2c(c1)OCO2)c1cnc2n(c1=O)CCS2,test_scaffolds
CS(=O)(=O)c1cc(C(=O)NC(C2CC2)C2CC2)ccc1Cl,test_scaffolds
NC(=O)NC(CC(=O)Nc1nc(C2CC2)cs1)c1ccccc1F,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)NCCCn1ccnc1,test_scaffolds
c1ccc2c(N3CCCC3c3ccsc3)ncnc2c1,test_scaffolds
COCc1nc2ccccc2c(C)c1C(=O)OCC(N)=O,test_scaffolds
CC(C)(C)n1cc(C(=O)NCC2CCOC2)cn1,test_scaffolds
COC(=O)CC1CCCCN1C(=O)COc1ccc(C(C)C)c(C)c1,test_scaffolds
CCCNC(=O)CNC(=O)c1sc(-c2ccccc2)cc1OC,test_scaffolds
CCC(CC)c1nnc(NC(=O)N(CC)CC2CCOC2)s1,test_scaffolds
CC(NS(=O)(=O)N1CCOCC1)c1ccc(C(F)(F)F)cc1,test_scaffolds
CC(=O)N1CCCN(c2nccc(-c3c(C)nn(C)c3C)n2)CC1,test_scaffolds
Cc1cc(C)n(CCNC(=O)Nc2nnc(-c3ccccc3)s2)n1,test_scaffolds
CCn1cc(NC(=O)Cn2cc(C)c(-c3ccccc3)n2)nn1,test_scaffolds
O=C(NCCC(=O)N1CCCC1c1ccsc1)c1ccoc1,test_scaffolds
Cc1cc(C(=O)CCC(=O)N2CCCC2c2ccsc2)c(C)s1,test_scaffolds
CCN(CC)S(=O)(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
OCCn1ncc2c1CCCC2Nc1nc2ccccc2s1,test_scaffolds
Cc1cc(C(=O)N2CCN(c3cnccn3)CC2)c(C)n1C(C)C,test_scaffolds
CC(NC(=O)C1CC(=O)N(CC(F)(F)F)C1)c1nnc2n1CCC2,test_scaffolds
Cc1nnc(COC(=O)c2nn(-c3ccccc3)c3c2CCC3)o1,test_scaffolds
O=C1CCC(C(=O)Nc2nnc(C3CC3)s2)CN1,test_scaffolds
NC(=O)c1ccc(S(=O)(=O)NCCN2CCCCCC2=O)cc1,test_scaffolds
O=C(NCc1cc[nH]n1)N1CCc2sccc2C1,test_scaffolds
Cc1ccc(C(C)NC(=O)Cn2ccc(=O)[nH]c2=O)o1,test_scaffolds
O=C(Cn1ccccc1=O)NCCc1cccc(F)c1,test_scaffolds
Cc1ccc2nc(NC(=O)CCC3CCCO3)sc2c1,test_scaffolds
Cc1nc(COc2ccccc2C(=O)NCC(F)(F)F)no1,test_scaffolds
Cc1ccc(Cn2ccccc2=NC(=O)C2CC(=O)N(C3CC3)C2)cc1,test_scaffolds
COc1ccc(OC)c2c1CN(C(=O)Nc1cc(C)on1)CC2O,test_scaffolds
CC(=O)c1cccc(NC(C)C(=O)Nc2sccc2C(N)=O)c1,test_scaffolds
CC(=O)N1CCC(NC(=O)c2cc(C)n(Cc3ccco3)c2C)CC1,test_scaffolds
CN(Cc1ccc(C(N)=O)cc1)C(=O)c1ccc(Cn2ccnc2)cc1,test_scaffolds
Cc1noc(C)c1COC(=O)c1nn(-c2ccccc2)c2c1CCC2,test_scaffolds
Cc1cc(NC(=O)NC(c2cccs2)C(C)C)no1,test_scaffolds
CC(NC(=O)N(Cc1ccccn1)C1CC1)c1ccc2c(c1)OCO2,test_scaffolds
CN(Cc1cccs1)C(=O)Cn1nnc2ccccc21,test_scaffolds
Cc1csc(CNC(=O)NC(C)c2ccc(C#N)cc2)n1,test_scaffolds
Cc1ncc(CN(C)CC(O)c2ccc3c(c2)OCO3)s1,test_scaffolds
Cc1csc(CCNC(=O)Nc2cnc3ccccc3c2)n1,test_scaffolds
CC(C)(CO)NC(=O)NCC(c1cccs1)N1CCOCC1,test_scaffolds
CC1CCCCN1C(=O)COc1ccc(S(N)(=O)=O)cc1,test_scaffolds
Cc1nc(CCNC(=O)NCC(O)c2cccc(Cl)c2)cs1,test_scaffolds
COc1ncccc1NC(=O)NCc1nc(C)cs1,test_scaffolds
Cc1cc(NC(=O)Cn2cnc(-c3ccccc3)c2)n(C)n1,test_scaffolds
COc1ncccc1NC(=O)N(C)Cc1ccsc1,test_scaffolds
CN(Cc1ccsc1)C(=O)C1Cc2ccccc2C(=O)O1,test_scaffolds
CC(CCc1ccco1)NC(=O)CCn1c(=O)n(C)c2ccccc21,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)NC(C)CN3CCOCC3)cn2)n1,test_scaffolds
CC(NC(=O)Cn1cnc2ccccc21)c1ccco1,test_scaffolds
Cc1cc(CN(C)C(=O)Nc2cnc3c(c2)c(C)nn3C)no1,test_scaffolds
COc1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1F,test_scaffolds
O=C(CCNC(=O)c1cc2c(F)cccc2s1)Nc1ccccn1,test_scaffolds
Cc1nc(C)c(C(=O)NCc2ccc(Cn3cncn3)cc2)s1,test_scaffolds
COCC(=O)N1CCN(C(=O)c2ccoc2C)CC1,test_scaffolds
O=C(NCC(F)(F)F)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)OCC(F)(F)F)CC2)c(C)o1,test_scaffolds
CC(=O)N1CCCN(C(=O)NCc2ccc(-n3cccn3)cc2)CC1,test_scaffolds
Cc1cc(NC(=O)COC(=O)C2CC3CCCC(C2)C3=O)n(C)n1,test_scaffolds
Cc1nnc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)s1,test_scaffolds
COc1ccc2c(=O)c(C(=O)Nc3ccn(C)n3)c[nH]c2c1,test_scaffolds
CC(=O)NC(C(=O)Nc1cnc2c(c1)c(C)nn2C)C1CCCC1,test_scaffolds
NS(=O)(=O)c1cccc(-c2nc3ccccc3c(=O)[nH]2)c1,test_scaffolds
COC(=O)C1(c2ccccc2)CCN(C(=O)c2ccccc2F)CC1,test_scaffolds
COC(=O)C1(c2ccccc2)CCN(C(=O)c2cccc(C)c2)CC1,test_scaffolds
COC(=O)C1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1,test_scaffolds
Cc1cccn2cc(COC(=O)c3nccnc3N)nc12,test_scaffolds
CC(NC(=O)c1ccc[nH]c1=O)c1ccc2c(c1)OCCCO2,test_scaffolds
Cc1noc2ncc(C(=O)NCc3ccnc(-n4ccnc4C)c3)cc12,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)CCCNC(=O)C1CC1,test_scaffolds
Cc1ncsc1-c1ccn(CC(=O)Nc2cnn(C)n2)n1,test_scaffolds
O=C(Nc1ccc(Oc2ncccn2)cc1)c1cc(Cl)c[nH]1,test_scaffolds
O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccncc1,test_scaffolds
CC(NC(=O)c1nc(N2CCCCC2)ncc1Cl)c1cccnc1,test_scaffolds
CSc1nccn1-c1cccc(C(=O)NC(C)c2cccnc2)c1,test_scaffolds
CCNC(=O)C(C)NC(=O)c1sc(-c2ccccc2)cc1OC,test_scaffolds
O=C(c1ccnc(-n2ccnc2)c1)N1CCc2ccccc2C1,test_scaffolds
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N1CC(C)OC(C)C1,test_scaffolds
CC1CCCN(C(=O)c2cc(F)cc3[nH]cnc23)C1,test_scaffolds
CC1CC(C)CN(C(=O)c2cc(F)cc3[nH]cnc23)C1,test_scaffolds
O=C(Nc1cccnc1)c1ccnc(-n2ccnc2)c1,test_scaffolds
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)Nc1cccnc1,test_scaffolds
CCOC(=O)N1CCC(NC(=O)c2cc(F)cc3[nH]cnc23)CC1,test_scaffolds
Fc1ccccc1-n1cc(-c2ccnc(NCc3ccco3)n2)cn1,test_scaffolds
CC1CC1c1ccc(CN(C)C(=O)c2ccnc(-n3ccnc3)c2)o1,test_scaffolds
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2ccc(=O)[nH]c2)CC1,test_scaffolds
Cc1cc2cc(NC(=O)CCc3c(C)nc4ncnn4c3C)ccc2[nH]1,test_scaffolds
O=C(Cc1ccccc1)N1CCN(C(=O)c2cn3cccnc3n2)CC1,test_scaffolds
CCc1ccccc1NC(=O)CNC(=O)CN1CC(C)OCC1C,test_scaffolds
COc1ccc(C(NC(=O)Nc2cc(C)on2)C2CC2)cc1,test_scaffolds
CC1CN(C(=O)CCCC2CCCCC2)CCO1,test_scaffolds
CC(Cc1ccco1)NS(=O)(=O)C1=Cc2ccccc2CC1,test_scaffolds
CCOC(=O)C1=C(CN2CCCc3cc(F)ccc32)NC(=O)NC1,test_scaffolds
CC1CN(S(=O)(=O)N(C)Cc2cccnc2)CC(C)O1,test_scaffolds
O=C(NCCCCN1CCOCC1)c1cnc2n(c1=O)CCS2,test_scaffolds
Cc1cc(C(=O)N2CCC(CN3CCOCC3)CC2)no1,test_scaffolds
CCOC(C)C(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
CC(=O)N1CCC(NC(=O)c2csc3c2CCC(C)C3)CC1,test_scaffolds
Cc1ccc(C(=O)Nc2cccnc2N2CCCC2)cc1-n1cccc1,test_scaffolds
CC(CCc1ccco1)NC(=O)c1cccc(N2CCCC2=O)c1,test_scaffolds
N#Cc1ccccc1COC(=O)c1cccnc1N1CCCC1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
Cc1ccc(C(C)NC(=O)Cn2ccc(=O)n(C)c2=O)o1,test_scaffolds
COC(=O)C1CN(C(=O)C2CCCCC2)c2ccccc2O1,test_scaffolds
COCC(C)N(C)C(=O)c1ccc(OCc2noc(C)n2)cc1,test_scaffolds
CC(C)CN1CC(C(=O)NC(C)c2nnc3n2CCC3)CC1=O,test_scaffolds
CC(NC(=O)c1ccc2c(c1)CCO2)c1nnc2n1CCC2,test_scaffolds
COCCN(Cc1ccsc1)Cc1nc2ccccc2c(=O)[nH]1,test_scaffolds
Cc1cc(NC(=O)NC(C)c2cccs2)no1,test_scaffolds
C#CCNC(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
O=C(CNC(=O)C1CC1)Nc1ccc2c(c1)OC(F)(F)O2,test_scaffolds
O=C(CCc1ccccc1O)Nc1ccc(F)c(N2CCCC2=O)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)C)cc1NC(=O)NCC1CCCO1,test_scaffolds
Cc1ccc(NC(=O)C(C)C)cc1NC(=O)NC1CC1,test_scaffolds
CCc1nnsc1C(=O)Nc1cccc(OC(F)F)c1,test_scaffolds
CCC(=O)Nc1ccc(C)c(NC(=O)NCC2CCCO2)c1,test_scaffolds
CCC(=O)Nc1ccc(C)c(NC(=O)NC2CC2)c1,test_scaffolds
CN(CCc1ccncc1)c1ccc(C#N)cc1N,test_scaffolds
CN(CCc1ccncc1)c1ccc(Cl)cc1N,test_scaffolds
CN(CCc1ccncc1)c1c(N)cccc1Cl,test_scaffolds
CN(CCc1ccncc1)c1ccc(Br)cc1N,test_scaffolds
CC(=O)c1ccc(N(C)CCc2ccncc2)c(F)c1,test_scaffolds
CC(=O)c1ccc(N(C)CCc2ccncc2)cc1,test_scaffolds
CC(=O)c1ccccc1N(C)CCc1ccncc1,test_scaffolds
Cc1noc(-c2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)n1,test_scaffolds
O=C1OC(C(=O)Nc2nc3c(s2)CCCCC3)Cc2ccccc21,test_scaffolds
CC(O)c1ccccc1N(C)CCc1ccncc1,test_scaffolds
CN(CCc1ccncc1)c1cccc(Cl)c1CO,test_scaffolds
CN(CCc1ccncc1)c1cc(Br)ccc1CO,test_scaffolds
O=C(Cn1nnn(-c2cccs2)c1=O)NC1CCCCNC1=O,test_scaffolds
CN(CCc1ccncc1)c1ccc(F)cc1CO,test_scaffolds
O=C(CCc1nc2ccccc2[nH]1)N1CCCC1c1ccsc1,test_scaffolds
CN(CCc1ccncc1)c1ccc(C#N)cc1F,test_scaffolds
CC(=O)N1CCCN(C(=O)c2sccc2-n2cccc2)CC1,test_scaffolds
CC(=O)N1CCCN(C(=O)Cc2c(C)noc2C)CC1,test_scaffolds
CCN1CC(CN(C)Cc2nnc(C)o2)Oc2ccccc21,test_scaffolds
CNC(=O)CN(C)C(=O)c1sccc1-n1cccc1,test_scaffolds
CNC(=O)c1nc2n(n1)C(c1ccsc1)CC(c1cccnc1)=N2,test_scaffolds
OC(CNCc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCO2,test_scaffolds
Nc1ccc(NCCc2ccncc2)c2nonc12,test_scaffolds
COc1ccc(C(N)=O)c(OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1,test_scaffolds
Nc1cc(Br)ccc1NCCc1ccncc1,test_scaffolds
Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
Cc1ncc2c(n1)CCN(C(=O)NCC1COc3ccccc3O1)C2,test_scaffolds
O=C(NCCc1ccc(-n2cccn2)cc1)NCCN1CCOCC1,test_scaffolds
CC(=O)NC(CC(=O)Nc1cn[nH]c1)c1ccc(Cl)cc1,test_scaffolds
CCC1CCCCN1C(=O)COc1cc(OC)ccc1C(N)=O,test_scaffolds
O=C(Cc1ccc2c(c1)OCCO2)Nc1cnc(-c2ccccc2)nc1,test_scaffolds
CNC(=O)C1CCN(C(=O)c2nn(-c3ccccc3)cc2OC)CC1,test_scaffolds
Cc1nc(C)c(-c2ccn(CC(=O)Nc3cnn(C)n3)n2)s1,test_scaffolds
Cc1cc(CN2CCN(C(=O)NCC3CCCO3)CC2)on1,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NCC3CCOC3)ccc21,test_scaffolds
CNC(=O)C1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1,test_scaffolds
COC(=O)c1ccc(CNCCc2ccncc2)o1,test_scaffolds
CC1CN(Cc2ccc(C(=O)Nc3ncccc3O)cc2)CC(C)O1,test_scaffolds
CC(=O)N1CCN(C(=O)NCc2sccc2C)CC1,test_scaffolds
O=C(c1cc(F)ccc1F)C1CCN(C(=O)CCn2cncn2)CC1,test_scaffolds
O=C(CNc1ccccc1)NCCc1ccncc1,test_scaffolds
Cc1csc(CNC(=O)NCc2ccc(C(N)=O)cc2)n1,test_scaffolds
COc1cccc(C2CCCN2C(=O)Nc2nncs2)c1,test_scaffolds
N#Cc1ccccc1OCC(=O)NCCc1ccncc1,test_scaffolds
CC(C)N(C)c1ccc(NC(=O)NCCC2CCCO2)cc1F,test_scaffolds
CS(=O)(=O)c1ccccc1NCCc1ccncc1,test_scaffolds
NS(=O)(=O)c1ccc(NCCc2ccncc2)cc1,test_scaffolds
NS(=O)(=O)c1ccccc1NCCc1ccncc1,test_scaffolds
COC(=O)c1ccc(NCCc2ccncc2)nn1,test_scaffolds
O=C(Cc1ccc(-n2cccn2)cc1)N1CCCC1c1ccsc1,test_scaffolds
Cn1ncc2c(NCCc3ccncc3)ncnc21,test_scaffolds
Cc1oc(-c2cccs2)nc1CN1CCOCC1C,test_scaffolds
CCN(CC1CCOC1)C(=O)c1cc(Cl)c2c(c1)OCO2,test_scaffolds
Cc1ccc2sc(NCCc3ccncc3)nc2c1,test_scaffolds
Fc1ccc2sc(NCCc3ccncc3)nc2c1,test_scaffolds
Clc1cccc2nc(NCCc3ccncc3)sc12,test_scaffolds
CNC(=O)C1CCN(C(=O)c2sc(-c3ccccn3)nc2C)CC1,test_scaffolds
O=c1ccc(S(=O)(=O)NCCc2ccncc2)c[nH]1,test_scaffolds
CC(CCc1ccco1)NC(=O)c1cnc2ccccn2c1=O,test_scaffolds
COc1cccc(CCC(=O)Nc2c(C)nn(C)c2C)c1OC,test_scaffolds
CC(C)(C)NC(=O)c1cccc(NC(=O)NCCC2CCCO2)c1,test_scaffolds
CCN(CC1CCOC1)C(=O)c1sccc1-n1cccc1,test_scaffolds
CCN(CC1CCOC1)C(=O)c1ccc2ncsc2c1,test_scaffolds
CC(=O)NC(C(=O)N1CCN(Cc2cc(C)no2)CC1)C(C)C,test_scaffolds
O=C(NCc1cc[nH]n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,test_scaffolds
CCN(CC1CCOC1)C(=O)c1cc(C2CC2)nc2onc(C)c12,test_scaffolds
Cc1ccc(CN(Cc2nnc(-c3ccco3)o2)C2CC2)o1,test_scaffolds
COC(=O)C1CN(C(=O)CCc2ccc(F)cc2)c2ccccc2O1,test_scaffolds
COC(=O)C1CN(C(=O)CC(C)c2ccccc2)c2ccccc2O1,test_scaffolds
COC(=O)C1CN(C(=O)CCc2ccccc2)c2ccccc2O1,test_scaffolds
CCC1c2ccsc2CCN1C(=O)NCc1cc[nH]n1,test_scaffolds
O=C(NCCCOCc1ccco1)c1ccc2c(c1)OCO2,test_scaffolds
CC(C)N(C)S(=O)(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
CCOC(=O)C1CCCCN1C(=O)COc1ccc(C#N)cc1OC,test_scaffolds
CS(=O)(=O)NC1CCCN(C(=O)NCC2CCCO2)C1,test_scaffolds
CC(NC(=O)c1nn(C)c(=O)c2ccccc12)c1nc2ccccc2[nH]1,test_scaffolds
CCn1cnnc1CNc1ncnc2c1oc1ccccc12,test_scaffolds
Cc1nc(CNC(=O)NCC2(c3ccccc3)CCOCC2)cs1,test_scaffolds
CC(NC(=O)CCc1nc(-c2ccsc2)no1)c1ccncc1,test_scaffolds
COc1ccc(C(N)=O)c(OCCOc2ccccc2C)c1,test_scaffolds
COc1ccc(C(N)=O)c(OCc2cc(=O)n3ccsc3n2)c1,test_scaffolds
CC(C)c1noc(Cn2nnc3ccccc3c2=O)n1,test_scaffolds
CC(Cn1cccn1)NC(=O)N1CCCC(NS(C)(=O)=O)C1,test_scaffolds
O=C(Cn1cccn1)N1CCC(CN2CCOCC2)CC1,test_scaffolds
CCN(CC1CCOC1)C(=O)CCCn1c(=O)oc2ccccc21,test_scaffolds
CCn1cc(N)cc1C(=O)NCc1ccccc1C,test_scaffolds
CCn1cc(Br)cc1C(=O)NCc1ccccc1C,test_scaffolds
CCn1cc(N)cc1C(=O)NCc1cccc(C)c1,test_scaffolds
CCn1cc(Br)cc1C(=O)NCc1cccc(C)c1,test_scaffolds
COc1ccc(OC)c(-c2ccn(CC(=O)Nc3cn(C)nn3)n2)c1,test_scaffolds
CC(C)(C)NC(=O)CNC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
CC(NC(=O)c1ccoc1)C(=O)NCC(=O)NC1CC1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)NC2CCCCC2)c1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)NCCc2ccccc2F)c1,test_scaffolds
O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCC1CC1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)NCCOc2ccc(C)cc2)c1,test_scaffolds
COc1cc(CNC(=O)Cn2c(C)csc2=O)ccn1,test_scaffolds
O=C(NCCCn1cccn1)NC1c2ccccc2CC1O,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)NC2c3ccccc3CC2O)n1,test_scaffolds
CC(NC(=O)NCCCN1CCCC1=O)c1ccc2c(c1)OCCO2,test_scaffolds
Cn1cnnc1C1CCCN(C(=O)NCCc2cccc(F)c2)C1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)NCCc2cccc(F)c2)c1,test_scaffolds
CC(Cn1cccn1)NC(=O)CC(NC(N)=O)c1ccccc1F,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)NC2CCCC(C)C2)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)NCc1ccc(OCC2CCCO2)cc1,test_scaffolds
COc1ncccc1NC(=O)Cn1cc(Br)ccc1=O,test_scaffolds
Cc1cccc2sc(NC(=O)CCC3CCCO3)nc12,test_scaffolds
O=C(C(Cc1ccccc1)n1cnnn1)N1CCCC1,test_scaffolds
O=C(CN1CCOc2ccccc21)Nc1cccc2ncccc12,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)N2CCCCCC2)c1,test_scaffolds
CC(NC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1cc(F)ccc1F,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)NCC2CCCO2)c1,test_scaffolds
CN(Cc1ccccc1N1CCOCC1)C(=O)C1(C#N)CCCCC1,test_scaffolds
CCC1CCCN(S(=O)(=O)Cc2ccccc2)C1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)NCc1ccnc(-n2cccn2)c1,test_scaffolds
CC1COCCN1C(=O)NCc1ccc(F)c(Cn2ccnc2)c1,test_scaffolds
CC(NC(=O)N(C)Cc1ccsc1)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
COc1ccc(C)cc1CC(=O)NCC(C)(C)N1CCOCC1,test_scaffolds
Cc1csc(CCNCc2cnc3[nH]nc(C)c3c2)n1,test_scaffolds
COc1ncccc1NC(=O)NC(C)Cn1cccn1,test_scaffolds
CC(NC(=O)NCCCn1cncn1)c1ccc(C(F)(F)F)cc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)CCn2cncn2)cc1OC,test_scaffolds
CS(=O)(=O)NCc1ccc(C2OCCO2)cc1,test_scaffolds
CC(C)(C)n1cc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cn1,test_scaffolds
CC(C)n1ncc2cc(C(=O)NCCOc3ccccc3F)cnc21,test_scaffolds
CN(Cc1ccccc1N1CCCC1)C(=O)COC1CCCCC1,test_scaffolds
Cc1cc(C(=O)NCc2cnn(-c3ccccc3)c2)on1,test_scaffolds
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(=O)NC1,test_scaffolds
NC(=O)C1CCCN(C(=O)Cc2csc(-c3cccc(F)c3)n2)C1,test_scaffolds
CCn1cnnc1CNC(=O)c1cc(S(=O)(=O)NC)cn1C,test_scaffolds
O=S(=O)(N1CCCCC1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
N#Cc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1Cl,test_scaffolds
CC(C1CC1)N(C)C(=O)c1n[nH]c2ccc(N)cc12,test_scaffolds
CCCn1nc(C(=O)N2CCC(CNC(C)=O)CC2)ccc1=O,test_scaffolds
CCC(NC(=O)NCc1nc(C)cs1)c1ccc(OC)cc1,test_scaffolds
Nc1ccc2[nH]nc(C(=O)Nc3cnccn3)c2c1,test_scaffolds
O=C1CCc2cc(C(=O)NCc3ccc(-n4cncn4)nc3)ccc2N1,test_scaffolds
N#Cc1ccc(Oc2ccc(NC(=O)NCc3cccnc3)cn2)cc1,test_scaffolds
Cc1ncc2c(n1)CCN(C(=O)NCc1ccc3c(c1)OCO3)C2,test_scaffolds
COc1ccc(CNC(=O)NC(C)Cn2cccn2)cc1O,test_scaffolds
Cn1ccc(NC(=O)CCn2nc(-c3cccs3)oc2=O)n1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCCS(=O)(=O)c1ccccc1,test_scaffolds
Cc1nc(C)c(C(=O)NCCn2c(C)nc3ccccc32)s1,test_scaffolds
N#Cc1cccc(C(=O)NCc2cnn(-c3ccccc3)c2)c1,test_scaffolds
Cn1c(NCCc2cccc(Cl)c2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
NC(=O)C1CCCN(S(=O)(=O)c2ccc(F)c3ncccc23)C1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)NCCc2ccc(F)cc2)c1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)NC2CCCCC2C)c1,test_scaffolds
CNC(=O)C1CCN(C(=O)CCCc2nc3ccccc3s2)CC1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
CC1CC1C(=O)N(CC(N)=O)Cc1ccc(Br)cc1,test_scaffolds
COc1cc(CNC(=O)c2ccco2)ccc1OC1CCCC1,test_scaffolds
O=C(NCCCn1cncn1)NC1CCc2ccccc21,test_scaffolds
O=C(NCCCCN1CCOCC1)c1ccc2ccccc2c1,test_scaffolds
CS(=O)(=O)N1CCCC1C(=O)NCCCCN1CCOCC1,test_scaffolds
CC(=O)NCCCNS(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
CC(c1ccc(F)c(F)c1)N(C)C(=O)NCCCn1cncn1,test_scaffolds
Cn1cnnc1C1CCCN(C(=O)c2n[nH]c3ccccc23)C1,test_scaffolds
Cc1c(C(=O)NC(CN2CCCC2=O)c2ccccc2)cnn1C,test_scaffolds
O=C(Oc1ccccc1)N1CCN(c2ccc3nnnn3n2)CC1,test_scaffolds
Cc1cc(C(=O)NC(C2CC2)C2CC2)c2cnn(C(C)C)c2n1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCCc1ccco1,test_scaffolds
COc1ccc(OC)c2c1CN(C(=O)NCC1CCCO1)CC2O,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)NCc1ccc(-n2cncn2)nc1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)NCc1ccc(Cn2cncn2)cc1,test_scaffolds
Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)Nc1ccn(C)n1,test_scaffolds
O=C(NCCc1ccc2c(c1)OCCO2)NCC1CCCO1,test_scaffolds
O=C(NCc1nnc2n1CCC2)c1sc2ccccc2c1Cl,test_scaffolds
Cc1nc(-c2ccc3c(c2)CCN3C(=O)CCC2CCCO2)cs1,test_scaffolds
O=C(NCCCn1cncn1)NC1c2ccccc2CC1O,test_scaffolds
Cc1nc(NC(=O)Cc2ccc(F)cc2)sc1-c1nccn1C,test_scaffolds
CCS(=O)(=O)N1CCC(CCc2ccc(OC)cc2)CC1,test_scaffolds
CN(Cc1ccccc1N1CCCCC1)c1cncc(-n2cccn2)n1,test_scaffolds
CCCCn1nnnc1CSc1nc2ccccc2o1,test_scaffolds
CC1CC1c1ccc(CN(C)C(=O)c2cc3cc(F)ccc3[nH]2)o1,test_scaffolds
CC(CNC(=O)Cn1cc(C(N)=O)c2ccccc21)c1ccccc1,test_scaffolds
Cc1noc(C)c1C(=O)NCc1ccc(Cn2cncn2)cc1,test_scaffolds
Cc1ccn2c(=O)cc(Cn3ncc4ccccc4c3=O)nc2c1,test_scaffolds
NC(=O)c1cnc(NCc2ccc(-n3cccn3)nc2)c(Cl)c1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)NC1CCCN(c2ncccn2)C1,test_scaffolds
CC(C)C(=O)N1CCN(CC(=O)Nc2ccc(O)cc2)CC1,test_scaffolds
Cc1nc(Oc2cccc(N3CCCC3=O)c2)c2cnn(C)c2n1,test_scaffolds
CCN(CC1CCOC1)C(=O)NC(C)Cn1cccn1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1cc(F)c(Cl)cc1Cl,test_scaffolds
Cc1nccc(-c2cccc(NC(=O)C3CC(=O)N(C4CC4)C3)c2)n1,test_scaffolds
COC(=O)CC(NC(=O)Cc1cccc(F)c1)c1ccccc1,test_scaffolds
O=C(CCNC(=O)c1ccco1)NCc1ccc(-n2cncn2)nc1,test_scaffolds
CC(C)(C)c1ccc(O)c(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
NC(=O)c1cn(CC(=O)NCCc2ccccc2F)c2ccccc12,test_scaffolds
COc1cccc(CCNC(=O)Cn2c(C)cc3ccccc32)c1,test_scaffolds
CC(NC(=O)OCc1ccccc1)C(=O)Nc1cn[nH]c1,test_scaffolds
N#Cc1ccnc(N2CCN(C(=O)Cn3cccn3)CC2)c1,test_scaffolds
Cc1ccccc1CCNC(=O)Cn1cc(C(N)=O)c2ccccc21,test_scaffolds
O=C(NCCc1cccc2ccccc12)c1c[nH]c(=O)c(Cl)c1,test_scaffolds
COc1cccc(C(=O)NC2CCOc3ccccc32)c1OC(F)F,test_scaffolds
COc1cc(CNC(=O)c2ccc3ncsc3c2)ccn1,test_scaffolds
CCCCc1nc(CN2CC(C(=O)NC)Oc3ccccc32)no1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)NCC2CCCO2)cn1,test_scaffolds
CC(NS(=O)(=O)N1CCOCC1)c1cccnc1,test_scaffolds
CCN(CC1CCOC1)C(=O)C1CC(=O)Nc2cc(F)ccc21,test_scaffolds
O=C(c1sccc1S(=O)(=O)N1CCCCC1)N1CCOCC1,test_scaffolds
Cc1cc(C)cc(N(C)C(=O)C2CCN(c3ncccn3)CC2)c1,test_scaffolds
COc1ncccc1NC(=O)NCC1CCCO1,test_scaffolds
Cn1nc2c(c1NC(=O)c1cc(F)cc(Br)c1)CCC2,test_scaffolds
CC(C)c1cc(C(=O)NCc2cccnc2OCC(F)(F)F)n[nH]1,test_scaffolds
Cc1cc(C(=O)N(C)CCCc2cc(-c3ccccc3)n(C)n2)on1,test_scaffolds
O=C(NCCCC(=O)N1CCC(Nc2ccccc2)CC1)C1CC1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N1CCN(c2ncccc2Cl)CC1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)NCc2ccc(C)c(F)c2)c1,test_scaffolds
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N1CCOCC1,test_scaffolds
COc1cccc(CCNC(=O)c2cnccn2)c1,test_scaffolds
COc1cccc(CCNC(=O)c2cnc(C)cn2)c1,test_scaffolds
CCc1nnsc1C(=O)N1CCN(CCc2ccccc2)CC1,test_scaffolds
Cc1cc(C2CCCN2Cc2nnnn2Cc2ccccc2)on1,test_scaffolds
Cc1csc(CNC(=O)NCCN2CCCCCC2=O)n1,test_scaffolds
O=c1[nH]ncc(NCc2ccccc2OC2CCCC2)c1Cl,test_scaffolds
Clc1cccc(Cl)c1CNCCc1nnc2n1CCC2,test_scaffolds
O=C(CCNC(=O)c1cnccn1)Nc1ccc(-n2cnnn2)cc1,test_scaffolds
CCC(OC(=O)c1c(C)cc(C)cc1C)C(=O)Nc1cc(C)on1,test_scaffolds
O=S(=O)(NCc1nnc2n1CCC2)c1cc(F)cc(F)c1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)c2cc(-c3ccccc3)[nH]n2)cn1,test_scaffolds
CC(C)Oc1ncccc1CNC(=O)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
COc1ncccc1CNC(=O)c1cc(C(C)C)[nH]n1,test_scaffolds
O=S(=O)(NCc1nnc2n1CCC2)c1cccc(Cl)c1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NC(C)c2cccc(F)c2)n(C)c1,test_scaffolds
c1ccc2[nH]c(CSc3ccc4c(c3)OCCO4)nc2c1,test_scaffolds
CNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
Cc1ccc(CC(=O)NC(C)c2cccc(S(N)(=O)=O)c2)cc1C,test_scaffolds
O=C(NCCc1nnc2n1CCCCC2)Nc1cccnc1,test_scaffolds
O=C(NCCc1nnc2ccccn12)c1cccc(N2CCCC2=O)c1,test_scaffolds
CC(NC(=O)NCc1ccnc(-n2cccn2)c1)C1CCCO1,test_scaffolds
COc1ccccc1C(NC(=O)CC1C=CCC1)c1nccn1C,test_scaffolds
CC1CCC(N(C)C(=O)c2ccc(N3CCOCC3)nc2)CC1,test_scaffolds
COc1cccc(C(=O)OCc2nc3ccccc3o2)c1O,test_scaffolds
CCCS(=O)(=O)NCC(c1cccs1)N1CCOCC1,test_scaffolds
COCC(=O)Nc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CN(CCCc1cc(-c2ccc(F)cc2)n(C)n1)c1ccc(C#N)cn1,test_scaffolds
CCC(=O)Nc1ccc(C(=O)Cn2nnnc2C(C)(C)C)cc1,test_scaffolds
CC1CCCN(S(=O)(=O)NCC2CCOC2)C1,test_scaffolds
Cc1cc(C(=O)N2CCCC2C(=O)NC2CC2)c(C)o1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)NCc1cccnc1,test_scaffolds
COc1ccc(NC(=O)C2CC2c2cnn(C)c2)cc1Cl,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3n[nH]c4ccccc34)CC2)on1,test_scaffolds
COc1nc(C(=O)Nc2nnc(C(C)C)s2)cc2ccccc12,test_scaffolds
O=C(c1cccnc1Oc1ccccc1)N1CCCn2ncnc21,test_scaffolds
Cc1cc(C)n2ncc(C(=O)Nc3cccc(NC(N)=O)c3)c2n1,test_scaffolds
CC(C)(C)c1cn(C2CCN(C(=O)c3cncnc3)CC2)nn1,test_scaffolds
CCN(C(C)=O)c1nc(-c2nc3cc(Cl)ccc3n2C)cs1,test_scaffolds
O=C(NCc1cc[nH]n1)N(CC1CCCO1)CC1CCCO1,test_scaffolds
Cc1nc2ccccc2c(=O)n1CC(O)c1ccc2c(c1)OCO2,test_scaffolds
Cc1cc2c(=O)[nH]c(Cc3ccc4c(c3)OCO4)nc2s1,test_scaffolds
Cc1ccc(O)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1,test_scaffolds
CC(C)Oc1ncccc1CNC(=O)C1CCCC1,test_scaffolds
Cc1noc(C(C)Sc2nncn2C(C)C)n1,test_scaffolds
C=CCn1c(C)nnc1SC(C)c1nc(C)no1,test_scaffolds
Cn1cc(C(=O)N2CCN(c3nccs3)CC2)ccc1=O,test_scaffolds
CC(NC(=O)NCCCn1cncn1)c1ccc(C#N)cc1,test_scaffolds
CC1COCCN1C(=O)Nc1cnc2c(cnn2C(C)C)c1,test_scaffolds
CC(C)Oc1ncccc1CNC(=O)c1ccco1,test_scaffolds
CC(C)Oc1ncccc1CNC(=O)Cn1cnnn1,test_scaffolds
c1ccc(-n2cc(-c3nc4c(cnn4Cc4cccs4)[nH]3)cn2)cc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1-c1ccnc(NCc2ccco2)n1,test_scaffolds
c1ccc(-n2ncc3[nH]c(-c4cccn4-c4ccccn4)nc32)cc1,test_scaffolds
O=C(COCCOc1ccccc1)NC1CCc2ccccc21,test_scaffolds
Cc1cc(C)cc(NC(=O)CCNC(=O)c2cnccn2)c1,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1cccc(Cl)c1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2cn(C)c3ccccc23)cc1F,test_scaffolds
CC(C)COc1cccc(C(=O)N2CCCn3ncnc32)c1,test_scaffolds
CCCCn1nnnc1CSc1nnc(C2CCCCC2)o1,test_scaffolds
CC(=O)Nc1cccc(C(=O)N2CCN(Cc3nonc3C)CC2)c1,test_scaffolds
C#CCNC(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
Cn1cccc1C(=O)COc1ccc(S(N)(=O)=O)cc1,test_scaffolds
CC(c1ccc(F)cc1)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
O=C(NCCCn1cncn1)c1ccc(Cl)c(N2CCCC2=O)c1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1cccc(NC(N)=O)c1,test_scaffolds
CSc1nnc(Cn2nc(C)c(C)c(C#N)c2=O)s1,test_scaffolds
CC1CC(N2CCN(c3cccc(Cl)c3)CC2)C(=O)O1,test_scaffolds
CCn1cnnc1CNC(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
Cc1ccc(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)cn1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
O=C(NCCc1nnc2ccccn12)c1cc(-c2cccnc2)on1,test_scaffolds
COCCn1nc(C(=O)N2CCCC(C)C2)ccc1=O,test_scaffolds
Cc1ccc(CC(=O)NC(C)c2cccc(S(N)(=O)=O)c2)cc1,test_scaffolds
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)NCc1ccccn1,test_scaffolds
O=C(CN1CCCCCC1=O)NCc1ccc(Cn2cncn2)cc1,test_scaffolds
COC(=O)c1ccc(CNC(=O)Cc2ccc(O)cc2)cc1,test_scaffolds
Cc1cc(CN2CCN(C(=O)NCCOc3ccccc3)CC2)no1,test_scaffolds
CCCn1nc(C(=O)N2CCCCC2C(=O)NC)ccc1=O,test_scaffolds
O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc2cc[nH]c2c1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2cc(F)cc3[nH]cnc23)CC1,test_scaffolds
CC1CN(Cc2ccccc2CNC(=O)C2CCC2)CC(C)O1,test_scaffolds
COc1ccc(C2CCCN2C(=O)CCn2cncn2)c(OC)c1,test_scaffolds
c1ccc(Cn2cccn2)c(CNc2cncc(-n3cccn3)n2)c1,test_scaffolds
CN(Cc1ccc2ccccc2c1)C(=O)c1ccnc(-n2ccnc2)c1,test_scaffolds
COc1cc(-c2ccccc2)sc1C(=O)N(C)C,test_scaffolds
CCOC(=O)c1cccnc1NCc1ccc(-n2cncn2)cc1,test_scaffolds
CCOC(=O)c1cccnc1NCC(C)(C)N1CC(C)OC(C)C1,test_scaffolds
CCOC(=O)c1cccnc1Oc1ccc(-c2nnco2)cc1,test_scaffolds
Nc1nnc2n1-c1nc3ccccc3cc1CS2,test_scaffolds
Cc1ccc(OCc2nnc(SCc3cc(C)on3)o2)cc1,test_scaffolds
CCCCc1cn(CC2CCN(C(=O)c3cccs3)CC2)nn1,test_scaffolds
CC(C)(C)n1nc(C(=O)N2CCNC(=O)C2)cc1C1CC1,test_scaffolds
CCCc1c(C(=O)N2CCNC(=O)C2)[nH]c(C)c1C(C)=O,test_scaffolds
CCc1c(C(=O)N2CCNC(=O)C2)[nH]c(C)c1C(C)=O,test_scaffolds
CCCCc1ccc(C(=O)CCC(=O)N2CCNC(=O)C2)cc1,test_scaffolds
CCCc1c(C(=O)N2CCNC(=O)C2)[nH]c(C)c1C(=O)OC,test_scaffolds
CC(=O)N(CCCNC(=O)c1ccc2ccccc2n1)C(C)C,test_scaffolds
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)NC(C)c1ccccn1,test_scaffolds
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N1CCOC(C)C1,test_scaffolds
O=C(CN1CCc2ccccc21)NCCNc1cnccn1,test_scaffolds
COC(=O)CNC(=O)c1sc(-c2ccccc2)cc1OC,test_scaffolds
COC(=O)CNC(=O)c1cc(C)nc2cc(Br)ccc12,test_scaffolds
Cc1cc(CSc2nnc(C3CCCCC3)o2)no1,test_scaffolds
CC1CC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)O1,test_scaffolds
COC(=O)c1ccc(CSc2nncc3ccccc23)o1,test_scaffolds
COC(=O)c1oc(Cn2c(-c3cccs3)noc2=O)cc1C,test_scaffolds
O=C(Nc1cccc(CN2CCOC2=O)c1)NC1CCCC1,test_scaffolds
Cc1cc(C)n2nc(C(=O)NCC(C(C)C)N3CCOCC3)nc2n1,test_scaffolds
Cc1nccc(C(=O)NCCNc2ncccn2)n1,test_scaffolds
Cn1cc(CC(=O)Nc2cccc(Cn3cccn3)c2)c2ccccc21,test_scaffolds
CCOCCOCC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
CC(C)Oc1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
Cc1nc(CC(=O)N2CC(C)OC(C)C2)cs1,test_scaffolds
O=C(NCC(c1cccs1)N1CCOCC1)c1ccncc1,test_scaffolds
CCN(CC1CCOC1)C(=O)c1ccc(=O)n(Cc2ccccc2)n1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)NC1CC1,test_scaffolds
O=C(Nc1nncs1)c1cnc2sccn2c1=O,test_scaffolds
COC(=O)c1cccc(C(=O)N2CCCC2c2ccc(F)cc2)c1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)C2CCCC2)cn1,test_scaffolds
Fc1ccc(C2CN(c3ncnc4[nH]ncc34)CCO2)cc1,test_scaffolds
O=C(COc1ccc(F)cc1F)Nc1nnc(-c2ccco2)s1,test_scaffolds
COCCn1c(-c2ccc(-n3cncn3)c(F)c2)nc2ccccc21,test_scaffolds
Cc1cccc(OCC(=O)Nc2nnc(C(F)F)s2)c1,test_scaffolds
Cc1cc(N)nc(SCc2cccc3cccnc23)n1,test_scaffolds
Cc1cnc(C(=O)Nc2ccn(-c3ccccc3)n2)cn1,test_scaffolds
O=S(=O)(c1ccc(F)c(F)c1)N(Cc1ccncc1)C1CC1,test_scaffolds
O=S(=O)(c1ccccc1)N(Cc1ccncc1)C1CC1,test_scaffolds
COCC(C)NC(=O)c1occc1-c1ccccc1,test_scaffolds
CC1CN(C(=O)CCCn2cc(Br)cn2)CCO1,test_scaffolds
CC(NC(=O)N1CCCC(NS(C)(=O)=O)C1)C1CCCO1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
COCC(C)NC(=O)c1cnc2ccccn2c1=O,test_scaffolds
O=C(NCC1CC1)Nc1cccc(CN2CCOC2=O)c1,test_scaffolds
O=C(NCCc1ccccn1)Nc1ccc(-n2cnnn2)cc1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)Nc1ccccc1N1CCCC1,test_scaffolds
CC(C)n1cnnc1S(=O)(=O)C(C)C(=O)N1CCCCC1,test_scaffolds
COc1cc(CNC(=O)CCn2c(=O)n(C)c3ccccc32)ccn1,test_scaffolds
Cc1ccc(N(C)C(=O)C2CCN(c3ncccn3)CC2)c(C)c1,test_scaffolds
Cc1ncc2c(n1)CCN(Cc1nnnn1Cc1ccccc1)C2,test_scaffolds
O=C1OCCN1CCCSc1nc2ccccc2s1,test_scaffolds
CCOc1cccc(CNC(=O)C2(C)CC2(Cl)Cl)c1,test_scaffolds
COc1ccc(NC(=O)NC2CCC(C)CC2)cc1OCC(N)=O,test_scaffolds
CC(C)(C)CC(NC(=O)C1CC1)c1ccc(F)cc1,test_scaffolds
NC(=O)CCSc1nnc(Cc2ccccc2F)n1N,test_scaffolds
CCC(C)c1ccccc1OCC(=O)N1CCC(C(=O)OC)CC1,test_scaffolds
CCN(CC1CCCO1)C(=O)CNC(=O)c1ccccc1Cl,test_scaffolds
CC(C)(CNC(=O)CCc1ccco1)N1CCOCC1,test_scaffolds
COC(=O)C(CC(C)C)NC(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)NCc1cc[nH]n1,test_scaffolds
CCN(CCC(=O)N1CCOCC1)Cc1nc2ccccc2c(=O)[nH]1,test_scaffolds
CCN(Cc1cccs1)C(=O)NC1CCN(c2ncccn2)CC1,test_scaffolds
Cc1cccc2nc(C(=O)N3CCCC3c3nc4ccccc4[nH]3)cn12,test_scaffolds
O=S(=O)(c1cccc(Cl)c1)N(Cc1ccncc1)C1CC1,test_scaffolds
Cc1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1,test_scaffolds
O=C(NCCc1nnc2ccccn12)c1cnc2ccccn2c1=O,test_scaffolds
Cc1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1C,test_scaffolds
CC(=O)N1CCN(CCNC(=O)N2CCc3sccc3C2)CC1,test_scaffolds
CC(CCc1ccco1)NC(=O)C1Cc2ccccc2C(=O)O1,test_scaffolds
Cc1cnc(C(=O)NCC2(c3ccc(F)cc3)CCCC2)cn1,test_scaffolds
COCCCNC(=O)Cc1cccc2cccnc12,test_scaffolds
N#Cc1c(F)cccc1N1CCN(C(=O)COC2CCCCC2)CC1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NC(=O)N(CCC(C)C)C1CC1,test_scaffolds
O=C(NCC1(c2ccc(F)cc2)CCCC1)c1cnccn1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(N(C)C)c(F)c2)s1,test_scaffolds
CN(C)S(=O)(=O)c1cccc(NC(=O)NCCc2ccccc2)c1,test_scaffolds
Cc1cccc2c(=O)n(CC(=O)N(C)C3CCCC3)cnc12,test_scaffolds
O=C(Cc1ccc2c(c1)CCCC2)NCC(=O)NC1CC1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(c3ccccc3)C2)cc1F,test_scaffolds
Cc1ccc(F)c(S(=O)(=O)NCc2nnc3n2CCC3)c1,test_scaffolds
COc1ccccc1N(C)C(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
CCN(C(=O)C1CCN(c2ncccn2)CC1)c1ccc(F)c(F)c1,test_scaffolds
O=C(c1ccccn1)N1CCCC(C(=O)N2CCOCC2)C1,test_scaffolds
COCCS(=O)(=O)NC1CCN(C(=O)C2CC2)CC1,test_scaffolds
COCC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)C2CCCCC2)n1,test_scaffolds
O=C(CCC1CCCCC1)NCCc1cccnc1,test_scaffolds
COc1ccc(C)cc1C(C)NC(=O)NCc1nc(C)cs1,test_scaffolds
O=C(NC1CCCc2c1cnn2CCO)N1CCc2ccccc21,test_scaffolds
Cc1noc(COC(=O)CC23CC4CC(CC(O)(C4)C2)C3)n1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1ccccc1S(C)(=O)=O,test_scaffolds
Cc1cc(C)c(C#N)c(NCCCc2cn[nH]c2C)n1,test_scaffolds
Cc1nn(C)cc1-c1ccnc(N2CCCC2c2nonc2C)n1,test_scaffolds
O=C(Nc1ccc(OC(F)F)cc1OC(F)F)NC1CC1,test_scaffolds
Cc1oc2nc[nH]c(=O)c2c1C(=O)NC(C)c1cccc2ccccc12,test_scaffolds
CC(C)Oc1ccc(CNC(=O)c2ccco2)cn1,test_scaffolds
Cc1cc(=O)n2nc(NC(C)CCc3ccco3)sc2n1,test_scaffolds
Cc1ccccc1NCc1nc(-c2cccs2)no1,test_scaffolds
COc1cc(C(C)NC(=O)c2ccco2)ccc1OC1CCCC1,test_scaffolds
CNS(=O)(=O)c1ccc(CNC(=O)Nc2cc(C)on2)s1,test_scaffolds
O=C(NCCCOCc1ccco1)c1cc(Cl)c2c(c1)OCO2,test_scaffolds
Cc1ccc(CNC(=O)COc2ccccc2)s1,test_scaffolds
Cc1ccc(C)c(OCc2nnc(SCc3cc(C)on3)o2)c1,test_scaffolds
Cc1nc2ccc(NCC(=O)N3CCNC(=O)C3)cc2s1,test_scaffolds
Cc1n[nH]c2ncc(CNCCc3ccsc3)cc12,test_scaffolds
CNC(=O)C1CN(C(=O)NCc2ccc(C)s2)c2ccccc2O1,test_scaffolds
CCOC(=O)C1=C(CN2CCCc3cccc(OC)c32)NC(=O)NC1,test_scaffolds
COC(=O)CN1CCN(Cc2ccc(OC)cc2)CC1,test_scaffolds
Cc1nc(CCNC(=O)NCC(O)c2ccc(F)cc2)cs1,test_scaffolds
CNC(=O)C1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1,test_scaffolds
CCN1CC(CN(C)C(=O)NCc2ccoc2)Oc2ccccc21,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)C3CCC(=O)NC3)cn2)n1,test_scaffolds
Cc1cc(NC(=O)NC2CCCCC2)ccc1-n1cnnn1,test_scaffolds
Cc1cnc(C(=O)NCCc2ccc(OC(F)(F)F)cc2)cn1,test_scaffolds
CC(Cn1cccn1)NC(=O)NCc1ccc(S(C)(=O)=O)cc1,test_scaffolds
Cc1ccc(CNC(=O)CCCn2c(=O)oc3ccccc32)s1,test_scaffolds
O=C(NCC1(c2ccc(F)cc2)CCCC1)c1ccc(=O)[nH]c1,test_scaffolds
CCOC(=O)NCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
CS(=O)(=O)c1ccc(OCCOc2cccc(F)c2)cc1,test_scaffolds
Cc1cc(NC(=O)CSc2nc3cc(Cl)ccc3n2C)no1,test_scaffolds
Cn1ncc2c(N3CCN(C(=O)c4cccs4)CC3)ncnc21,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)c2ccco2)n1,test_scaffolds
O=C(Nc1ccc(Cl)cn1)C1CC(=O)N(C2CC2)C1,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)c2ccc(C)o2)n1,test_scaffolds
CCc1ccc(-c2noc(CN3CCOCC3)n2)cc1,test_scaffolds
O=C(Cc1cccc2cccnc12)NCCCOc1ccccc1,test_scaffolds
CCOc1ccccc1CCC(=O)Nc1c(C)nn(C)c1C,test_scaffolds
N#Cc1ccc(F)c(CN2CCN(c3cnccn3)CC2)c1,test_scaffolds
CCCn1c(=O)n(CC(=O)NC2CCc3ccccc32)c2ccccc21,test_scaffolds
C#CCN1CCN(Cc2cc(OC)ccc2OC)CC1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccc(-n3cccc3)cc2)cc1,test_scaffolds
O=C(NCCNc1cnccn1)N1CCCC1c1ccsc1,test_scaffolds
O=C(NCCc1ccc(OC(F)(F)F)cc1)c1cnccn1,test_scaffolds
Cc1ccc(CNC(=O)c2ccc3ccccc3n2)s1,test_scaffolds
CN(C(=O)CCc1ccc(-c2ccccc2)o1)C1CC1,test_scaffolds
O=C(NC1CCCCC1)NC1CCSc2ccccc21,test_scaffolds
O=C(Nc1cccnc1-n1cccn1)c1cc(=O)c2ccccc2o1,test_scaffolds
COC(=O)c1cccc(C(=O)N2CCCC2c2ccccc2)c1,test_scaffolds
O=c1cc(CN2CCOc3ccccc32)nc2sccn12,test_scaffolds
Cc1nc(C)c(C(=O)N2CCN(C)CC2c2ccccc2)s1,test_scaffolds
CN(Cc1nnc2n1CCC2)C(=O)C1Cc2ccccc2C(=O)O1,test_scaffolds
CN(Cc1nnc2n1CCC2)C(=O)c1ccc2c(c1)OCO2,test_scaffolds
CN(Cc1nnc2n1CCC2)C(=O)c1cccnc1N1CCOCC1,test_scaffolds
O=C(CCc1ccc2c(c1)OCO2)NCc1nnc2n1CCCCC2,test_scaffolds
CC(NC(=O)Cc1csc(-c2cccs2)n1)C1CC1,test_scaffolds
CC(C)Nc1nnc(-c2ccc(-n3cnnn3)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)s1,test_scaffolds
Fc1cccc(NCc2nc(-c3cccs3)no2)c1,test_scaffolds
CC(C)CCN(C(=O)Nc1ccc(S(C)(=O)=O)cc1)C1CC1,test_scaffolds
Fc1ccc(NCc2nc(-c3cccs3)no2)cc1,test_scaffolds
O=C(Nc1ccccc1O)C1CC(=O)N(c2ccc(Cl)cc2)C1,test_scaffolds
CN(Cc1ccccc1N1CCCCC1)c1nn(C)c(=O)n(C)c1=O,test_scaffolds
CCc1n[nH]c2c1CN(C(=O)c1cncc(C)c1)CC2,test_scaffolds
Cc1ccc2nc(NC(=O)c3cnn(C(C)(C)C)c3)sc2c1,test_scaffolds
O=C(CCC1Cc2ccccc2NC1=O)Nc1ccc2ccccc2n1,test_scaffolds
CN(Cc1ccccc1N1CCOCC1)c1ccc2nncn2n1,test_scaffolds
O=C(Nc1ccccc1)C1CCCN(C(=O)c2cn3cccnc3n2)C1,test_scaffolds
O=C(Nc1ccccn1)N(Cc1ccc(C(F)(F)F)cc1)C1CC1,test_scaffolds
O=C(Nc1ccccn1)N(CC1CCOC1)C1CC1,test_scaffolds
CCc1ccc(CN(C(=O)Nc2ccccn2)C2CC2)cc1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)Nc3ccccn3)CC2)cc1C,test_scaffolds
Cc1cc(CN2CCN(C(=O)Nc3ccccn3)CC2)no1,test_scaffolds
O=C(Nc1ccccn1)N1CCCC1c1ccc2c(c1)OCCO2,test_scaffolds
Cc1cc(C)c(NC(=O)CN(C)C(=O)Nc2ccccn2)c(C)c1,test_scaffolds
CCOc1cccc(CNC(=O)NCc2nc(C)cs2)c1,test_scaffolds
O=C(Nc1ccccn1)N(Cc1cccc(F)c1)C1CC1,test_scaffolds
Cc1cccc(CN(C(=O)Nc2ccccn2)C2CC2)c1,test_scaffolds
CC1CCCN(C(=O)C2CCN(C(=O)Nc3ccccn3)CC2)C1,test_scaffolds
CC1CCCCN1C(=O)CN1CCN(C(=O)Nc2ccccn2)CC1,test_scaffolds
O=C(Nc1ccccn1)N(Cc1cccc(O)c1)C1CC1,test_scaffolds
CN(CC(=O)Nc1ccccc1)C(=O)Nc1ccccn1,test_scaffolds
O=C(Nc1ccccn1)N(Cc1ccccc1)C1CC1,test_scaffolds
Cc1csc(CNC(=O)NCC2CCOC2)n1,test_scaffolds
CCc1noc(CCCC(=O)NCc2cn3ccccc3n2)n1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(COCC(F)(F)F)cc2)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(C)cc2C)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2ccccc2OC)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(C(C)C)cc2)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(F)cc2C)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2cccc(C(C)C)c2)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(Br)cc2C)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(OC)c(Cl)c2)cn1,test_scaffolds
CCOc1ccccc1NC(=O)Nc1cnn(CC)c1,test_scaffolds
CCc1cccc(NC(=O)Nc2cnn(CC)c2)c1,test_scaffolds
CCn1cc(NC(=O)Nc2cc(C)ccc2OC)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(C)c(F)c2)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(F)c(Cl)c2)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2cc(C)cc(C)c2)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(F)c(F)c2)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(OC)c(F)c2)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2cc(Br)ccc2C)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2cc(Cl)cc(Cl)c2)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(SC)cc2)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(OC)cc2)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2cccc(Cl)c2)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2cccc(SC)c2)cn1,test_scaffolds
CCOc1cccc(NC(=O)Nc2cnn(CC)c2)c1,test_scaffolds
CCn1cc(NC(=O)N(C)C(C)c2ccc(C)s2)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2ccccc2COC)cn1,test_scaffolds
COc1cccc2sc(NC(=O)c3cnn(C(C)(C)C)c3)nc12,test_scaffolds
CC(=O)NCC1CCN(C(=O)C2C(C=C(C)C)C2(C)C)CC1,test_scaffolds
Cc1ccc(CNC(=O)c2ccc3[nH]cnc3c2)s1,test_scaffolds
O=c1c2ccsc2ncn1CCOCCOc1ccccc1,test_scaffolds
Cc1nn(C)c2ncc(CNCCc3ccccn3)cc12,test_scaffolds
Cc1csc(CCNCc2cnc3c(c2)c(C)nn3C)n1,test_scaffolds
Cc1cc(CSc2nnc(COc3ccc(F)cc3)o2)no1,test_scaffolds
Fc1cc(CSc2nccc(C(F)(F)F)n2)c2ncccc2c1,test_scaffolds
Cc1nn2c(=O)cc(CN3CCCC3c3ccc(F)cc3)nc2s1,test_scaffolds
Cc1cccc(OCc2nnc(SCc3cc(C)on3)o2)c1,test_scaffolds
N#Cc1cccnc1NCc1ccnc(OCC(F)(F)F)c1,test_scaffolds
NC(=O)c1cccc(-c2nc(-c3ccccc3)cs2)c1,test_scaffolds
Oc1ccc(-c2csc(C3CCCCC3)n2)c(O)c1,test_scaffolds
COc1ccc(NC(=O)NCCOc2cccc(C)c2)cc1OC,test_scaffolds
Cc1cc(C)c(S(=O)(=O)NCc2nnc3n2CCC3)c(C)c1,test_scaffolds
Cn1cc(C(=O)N(Cc2cccs2)C2CC2)c(-c2ccncc2)n1,test_scaffolds
CC1CC1c1ccc(CN(C(=O)NC2CCCCNC2=O)C2CC2)o1,test_scaffolds
Cc1nc(COc2cc(Cl)ccc2Cl)no1,test_scaffolds
CSc1cc(-c2csc(C(C)C)n2)ccc1NC(C)=O,test_scaffolds
O=C1OCCC1N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1,test_scaffolds
C=CCNc1nc(-c2ccc(NC(C)=O)c(SC)c2)cs1,test_scaffolds
Cc1nc(COc2ccc(Cl)cc2Cl)no1,test_scaffolds
COC(=O)c1ccc(NCc2nc(-c3cccs3)no2)cc1,test_scaffolds
Cc1ccc(-n2c(SCC#N)nnc2-c2ccccn2)c(C)c1,test_scaffolds
CCS(=O)(=O)Nc1ccc(NC(=O)NCCc2ccccc2)cc1,test_scaffolds
O=C(c1cncn1-c1ccccc1)N1CCCC(C(F)(F)F)C1,test_scaffolds
CN(Cc1ccc2c(c1)OCO2)c1cncc(-n2cccn2)n1,test_scaffolds
Cc1cc(CNC(=O)c2sc(-c3cccc(Cl)c3)nc2C)no1,test_scaffolds
CCc1ccc(NC(=O)CCNC(=O)c2cnccn2)cc1,test_scaffolds
CC1CCCN(C(=O)c2c[nH]nc2-c2ccc3c(c2)OCCO3)C1,test_scaffolds
CC(=O)N1CCN(C(=O)Cc2csc(C)n2)CC1,test_scaffolds
Cc1nnc(SCC(=O)Nc2cc(C(C)(C)C)nn2C)s1,test_scaffolds
O=C(NCCCOCc1ccco1)c1cc(Cl)ccc1O,test_scaffolds
CC(=O)NC(CC(=O)Nc1c[nH]ccc1=O)c1ccc(Cl)cc1,test_scaffolds
O=C1OCCN1CCc1nc(-c2c[nH]c3ccccc23)cs1,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)Cc2ccc(Cl)cc2)cc1,test_scaffolds
Fc1ccc(Oc2ccc(CNc3ncnc4[nH]cnc34)cn2)cc1,test_scaffolds
FC(F)(F)c1ccc(N2CCC(Nc3ncccn3)CC2)nc1,test_scaffolds
Fc1cc2nc(COc3ccccc3)[nH]c2cc1F,test_scaffolds
CCn1ncc(C(=O)N2CCc3[nH]nc(C4CCC4)c3C2)c1C,test_scaffolds
CC(=O)NCC1CCN(C(=O)Cc2noc3ccccc23)CC1,test_scaffolds
CC(=O)NCC1CCN(C(=O)C2(C)CC2(Cl)Cl)CC1,test_scaffolds
CC(=O)NCC1CCN(C(=O)c2nc3nc(C)cc(C)n3n2)CC1,test_scaffolds
Cc1nc(CCNC(=O)NCC2(c3ccccc3)CC2)cs1,test_scaffolds
COC(=O)c1cc(NC(=O)NC2CCC(C)CC2)c(F)cc1F,test_scaffolds
CCn1nnc2cc(C(=O)N3CCCCC3)ccc21,test_scaffolds
O=C(C1CCCO1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1,test_scaffolds
CC(C)n1nccc1NC(=O)CCCOc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(C(=O)NC2CCOc3ccccc32)cc1S(C)(=O)=O,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCCc2ccccc2F)ccc1C,test_scaffolds
Cc1cc(CNC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)no1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NC2CCCCC2)ccc1C,test_scaffolds
CC(C1CC1)N(C)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCCOc2ccc(C)cc2)ccc1C,test_scaffolds
CC(=O)N1c2ccc(S(=O)(=O)NCC3CCOC3)cc2CC1C,test_scaffolds
c1cnc(-c2nc(-c3ccc4c(c3)OCCO4)cs2)cn1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCCc2cccc(F)c2)ccc1C,test_scaffolds
NC(=O)c1cccc(-c2nc(-c3ccc(O)c(C(N)=O)c3)cs2)c1,test_scaffolds
CSc1nnc(SCCOc2cccc(C#N)c2)s1,test_scaffolds
Cc1cc(NC(=O)Cn2c(C)c(Br)c3ccccc32)no1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)N(C)Cc2ccc(C)cc2)n(C)c1,test_scaffolds
COc1cc(-c2ccccc2)sc1C(=O)N1CCOC(C)C1,test_scaffolds
CN(C)C(=O)c1cc(NC(=O)NC2CCCCC2)ccc1Cl,test_scaffolds
Cc1n[nH]cc1CNc1ncnc2sc3c(c12)CCC(C)C3,test_scaffolds
N#CCCCSc1nnnn1CCc1cccs1,test_scaffolds
COC(=O)C(C)Sc1nnnn1CCc1cccs1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NC2CCCC(C)C2)ccc1C,test_scaffolds
CCCc1c(C(=O)N2CCOC(C)C2)[nH]c(C)c1C(=O)OC,test_scaffolds
N#Cc1cccnc1N1CCCN(C(=O)CC2CCCC2)CC1,test_scaffolds
CCc1c(C(=O)N2CCOC(C)C2)[nH]c(C)c1C(C)=O,test_scaffolds
O=C(CCc1ccc(F)cc1)Nc1c[nH]ccc1=O,test_scaffolds
CNC(=O)CCCS(=O)(=O)c1nc(-c2ccc(C)cc2)cs1,test_scaffolds
N#Cc1cccc(OCCSc2ncnc3ccsc23)c1,test_scaffolds
CCOC(=O)N(C)CC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
Cc1ccc(-n2c(SCCCC#N)nnc2-c2ccccn2)c(C)c1,test_scaffolds
CCC(NC(=O)NCCCn1cncn1)c1cccc(Cl)c1,test_scaffolds
COc1ccc(CNc2ncccn2)c(OC)c1OC,test_scaffolds
CCN1C(=O)c2ccc(Cl)cc2NC1c1ccsc1,test_scaffolds
O=C(CCC1CCCO1)NC1CCN(C(=O)c2ccccc2F)CC1,test_scaffolds
CN(CC(=O)NC1CC1)C(=O)Cc1cccs1,test_scaffolds
COc1ccc(-c2nnc(CN3CCN(C(=O)C(C)C)CC3)o2)cc1,test_scaffolds
COCCNc1nc(-c2ccc(NC(C)=O)c(SC)c2)cs1,test_scaffolds
CCS(=O)(=O)c1ccc(NC(=O)N(CCC(C)C)C2CC2)cc1,test_scaffolds
COC(=O)c1cccc(C(=O)Nc2nc(-c3cccn3C)cs2)c1,test_scaffolds
N#Cc1ccc(NCc2ccnc(OCC(F)(F)F)c2)nc1,test_scaffolds
CNC(=O)CS(=O)(=O)c1nc(-c2ccccc2)cs1,test_scaffolds
COC(=O)c1ccc(NC(=O)N2CCN(c3ncccn3)CC2)cc1,test_scaffolds
Cc1cccc(C)c1OCC(O)CSc1n[nH]c(N)n1,test_scaffolds
O=C(CCn1cccn1)NCc1ccc(-n2cncn2)nc1,test_scaffolds
CCOCc1ccccc1CNC(=O)N1CCc2nc(C)ncc2C1,test_scaffolds
CCCC(=O)NCC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CCc1nc(CNc2nccc(-c3cn(C)nc3C)n2)no1,test_scaffolds
Cc1oc(-c2ccccc2)nc1CC(=O)NC(C)c1ccco1,test_scaffolds
NC(=O)c1cccc(-c2nc(-c3ccccc3F)cs2)c1,test_scaffolds
CN1C(=O)c2ccc(C(=O)N3CCCCC3)cc2S1(=O)=O,test_scaffolds
O=C(CCC(=O)c1ccc(F)cc1F)NC1CCCCC1,test_scaffolds
CC(=O)Nc1cc(NC(=O)N2CCCCCC2)ccc1C,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCC2CCCO2)ccc1C,test_scaffolds
CC(NC(=O)CCC(=O)c1ccc(F)cc1F)c1ccncc1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCC(=O)N2CCCC2)ccc1C,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCCc2ccc(F)cc2)ccc1C,test_scaffolds
CC(=O)Nc1cc(NC(=O)NC2CCCCC2C)ccc1C,test_scaffolds
COc1ccccc1CNC(=O)c1cc(F)cc2nc(C)c(C)nc12,test_scaffolds
CC(=O)Nc1cc(NC(=O)NC2CCC(C)CC2)ccc1C,test_scaffolds
CC(=O)N1CCCN(c2nccc(-c3cn(C)nc3C)n2)CC1,test_scaffolds
Cc1noc(C)c1CC(=O)NCCOc1ccc(C(C)C)cc1,test_scaffolds
O=c1oc(-c2ccco2)nn1CC(O)c1ccc2c(c1)OCO2,test_scaffolds
O=c1c2cccnc2ncn1CC(O)COCc1ccccc1Cl,test_scaffolds
COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc(C)o1)C1CC1,test_scaffolds
Cn1nc(C(C)(C)C)cc1NC(=O)CSc1nccn1C1CC1,test_scaffolds
CCn1nnc2cc(C(=O)NC(C)c3nnc4ccccn34)ccc21,test_scaffolds
Cc1noc(C2CCN(C(=O)Cc3ccccc3Cl)CC2)n1,test_scaffolds
Cc1ccnc2nc(C(=O)Nc3cnc(-c4ccccc4)nc3)nn12,test_scaffolds
CS(=O)(=O)c1ccc(NCc2ccoc2)c(S(C)(=O)=O)c1,test_scaffolds
Cc1nc(CCNc2ccc(S(=O)(=O)C(F)F)cc2)cs1,test_scaffolds
CC(C)CN(CC(C)C)C(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccc(S(C)=O)cc2)cc1,test_scaffolds
Cc1ccnc2nc(C(=O)N3CCCCc4ccccc43)nn12,test_scaffolds
CCn1cnnc1CNC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1,test_scaffolds
O=C1CN(C(=O)CCCc2ccccc2)c2ccccc2N1,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2ccc(Br)cc2)on1,test_scaffolds
Cc1noc(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)n1,test_scaffolds
CCN(CC)c1nc2sc(C(=O)Nc3nccs3)cc2s1,test_scaffolds
c1cnc(OC2CCCC2)c(CNc2ncnc3[nH]cnc23)c1,test_scaffolds
Cc1cccc2nc(Cn3nc(-c4ccccc4)ccc3=O)cc(=O)n12,test_scaffolds
O=S(=O)(c1cccc2cnccc12)N(Cc1ccncc1)C1CC1,test_scaffolds
CCN(CC)c1nc2sc(C(=O)NCc3ccccn3)cc2s1,test_scaffolds
Cc1cccc(N(C)C(=O)C2CCN(c3ncccn3)CC2)c1C,test_scaffolds
Cc1ccc2c(C)cc(SCCC(N)=O)nc2c1,test_scaffolds
CCOc1cccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)c1,test_scaffolds
CCOc1cccc(CNC(=O)C2CCCN(C(N)=O)C2)c1,test_scaffolds
CCOc1cccc(CNC(=O)Cc2c[nH]c3ccccc23)c1,test_scaffolds
CCOc1cccc(CNC(=O)Cc2ccc(F)cc2)c1,test_scaffolds
CCOc1cccc(CNC(=O)C2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
CCOc1cccc(CNC(=O)C2CCCN(C(=O)C3CC3)C2)c1,test_scaffolds
COc1ccc2c(c1)CCN(C(=O)Nc1nc(C)n(C)n1)C2,test_scaffolds
Cc1nn(C)c(C)c1-c1nc2c(cnn2-c2ccccc2)[nH]1,test_scaffolds
CC(C)CNc1nnc(SC2CC(C)OC2=O)s1,test_scaffolds
CN(Cc1ccsc1)C(=O)c1csc(-c2ccsc2)n1,test_scaffolds
Cc1ccc2c(Cn3cnnc3C#N)cc(=O)oc2c1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)NC(C)c1cccnc1,test_scaffolds
Cc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)c(C)n1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)no1,test_scaffolds
O=C(CCC(=O)c1ccc(F)cc1F)NCc1ccncc1,test_scaffolds
O=C(NCCCN1CCOCC1)c1cccc(Nc2ncccn2)c1,test_scaffolds
Cc1ccc(C(=O)NCCCN2CCOCC2)c(O)c1C,test_scaffolds
CNC(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O,test_scaffolds
CCNC(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c(O)c1C,test_scaffolds
COc1cc(NC(=O)NC2CCCCC2)ccc1NC(C)=O,test_scaffolds
COc1cc(NC(=O)NCCc2ccccc2)ccc1NC(C)=O,test_scaffolds
COc1cc(NC(=O)NCCc2ccccc2F)ccc1NC(C)=O,test_scaffolds
COc1cc(NC(=O)NCCc2cccc(F)c2)ccc1NC(C)=O,test_scaffolds
Cc1ccc(C(=O)NCCC(=O)N2CCCC2)c(O)c1C,test_scaffolds
O=C(c1ccc2[nH]cnc2c1)N1CCCC1C1CCCCC1,test_scaffolds
COc1cc(NC(=O)NC2CCCC(C)C2)ccc1NC(C)=O,test_scaffolds
COc1cc(NC(=O)N2CCCCCC2)ccc1NC(C)=O,test_scaffolds
COc1cc(NC(=O)NC2CC2)ccc1NC(C)=O,test_scaffolds
COc1cc(NC(=O)NCCc2ccc(F)cc2)ccc1NC(C)=O,test_scaffolds
COc1cc(NC(=O)NC2CCCCC2C)ccc1NC(C)=O,test_scaffolds
COc1cc(NC(=O)NC2CCC(C)CC2)ccc1NC(C)=O,test_scaffolds
Cc1cc(C)n2nc(C(=O)N3CCNC(=O)C3)nc2n1,test_scaffolds
CCC(Sc1ccccc1)C(=O)Nc1cc(C)on1,test_scaffolds
Cc1cc(NC(=O)NCCCOc2ccccc2)no1,test_scaffolds
O=C(C1CCC1)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
CC(C)NC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
O=C(NCc1ccco1)NC1CCc2ccccc21,test_scaffolds
C=CCNC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
c1ccc(-n2cc(-c3ccnc(NCc4ccco4)n3)cn2)cc1,test_scaffolds
C#CCNC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
C#CCNC(=O)N1CCN(Cc2cccc(C)c2)CC1,test_scaffolds
O=C(NCCCn1cnc2ccccc21)C1CCCC1,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1cc(F)ccc1F,test_scaffolds
CC1CC(Sc2ncnc3ccsc23)C(=O)O1,test_scaffolds
COc1ccc2nc(NC(=O)C3CC3C)sc2c1,test_scaffolds
CCC(=O)Nc1ccc(NC(=O)NC(C)C2CCCO2)cc1,test_scaffolds
COCC(=O)Nc1ccc(SCc2cccnc2)cc1,test_scaffolds
O=C1CN(C(=O)C2CC3CCC2C3)c2ccccc2N1,test_scaffolds
COCCOc1ccc(CNC(=O)c2ccco2)cn1,test_scaffolds
CCC(=O)Nc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
CCCCn1nnnc1NC(=O)N(C)Cc1noc(C(C)C)n1,test_scaffolds
CCCCSc1nnc(SC2CC(C)OC2=O)s1,test_scaffolds
CC(C)OCCSc1nnc(NC2CC2)s1,test_scaffolds
CC(C)OCCSc1nnnn1CC1CCCO1,test_scaffolds
CC1CC(Sc2nnnn2C2CCCCC2)C(=O)O1,test_scaffolds
Nc1nccnc1C(=O)NCCc1ccc(Cl)cc1Cl,test_scaffolds
c1ccc(SCc2nnc(-c3ccco3)o2)nc1,test_scaffolds
CC1CC(Sc2nnc(Nc3ccccc3)s2)C(=O)O1,test_scaffolds
CCNc1nnc(SCCOc2ccccc2)s1,test_scaffolds
CC(C)N(C)C(=O)CSc1nnnn1C1CCCC1,test_scaffolds
CC(C)(C)OC(=O)CSc1nnnn1C1CCCC1,test_scaffolds
CC(C)OC(=O)CSc1nnnn1C1CCCC1,test_scaffolds
CC(=O)c1csc(NC(=O)Cc2c(C)nn(C)c2C)n1,test_scaffolds
Cc1cccc(C)c1NC(=O)C(C)N1CCOC(C)C1,test_scaffolds
Cc1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)c(O)c1C,test_scaffolds
Cc1ccc(C(N)=O)c(OCCOc2ccccc2)c1,test_scaffolds
N#Cc1ccc(Oc2ccc(-c3nnco3)cc2)nc1,test_scaffolds
Cn1c(Sc2ccccc2F)c(C#N)c(=O)n(C)c1=O,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)c(O)c1C,test_scaffolds
CCNc1c(C#N)cnc2ccc(Br)cc12,test_scaffolds
COc1cccc(OCC(=O)NC2CCSc3ccc(F)cc32)c1,test_scaffolds
CN(C)C(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O,test_scaffolds
O=C1CN(C(=O)CCC(=O)c2ccc(F)cc2F)CCN1,test_scaffolds
Cc1nnc(SCCCC(=O)c2ccc(Br)cc2)o1,test_scaffolds
CC(=O)c1cccc(OCC(=O)c2cccn2C)c1,test_scaffolds
O=C(COc1ccc(F)cc1Br)c1ccco1,test_scaffolds
Cn1cccc1C(=O)COc1ccc(F)cc1Br,test_scaffolds
O=C(COc1ccc(Br)cc1F)c1ccco1,test_scaffolds
Cn1cccc1C(=O)COc1ccc(Br)cc1F,test_scaffolds
CC(=O)Nc1cccc(OCC(=O)c2ccco2)c1,test_scaffolds
COc1cc(C(C)=O)ccc1OCCOc1ccccc1,test_scaffolds
C=CCc1ccccc1OCC(=O)c1cccn1C,test_scaffolds
COc1cc(CO)ccc1OCCOc1ccccc1,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
CC1CC1C(=O)N1CCC(NS(C)(=O)=O)CC1,test_scaffolds
Cc1cc(-c2cc(C(N)=O)c3c(C)noc3n2)c(C)o1,test_scaffolds
O=C(NCc1cccnc1OCc1ccccc1)c1ccoc1,test_scaffolds
c1coc(Cn2nnnc2SCC2CCCO2)c1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(SC)cc2)cs1,test_scaffolds
COc1ccc(C(=O)NC(C2CC2)C2CC2)c(OC)c1,test_scaffolds
NC(=O)C(c1ccccc1)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
O=C(CCn1cncn1)NC1CCc2ccccc21,test_scaffolds
NC(=O)Nc1ccc(CNC(=O)c2cc(Br)c[nH]2)cc1,test_scaffolds
CCc1ccc(C(C)NS(=O)(=O)N2CCOCC2)cc1,test_scaffolds
Cc1ccc(CNS(=O)(=O)N2CCOCC2)cc1F,test_scaffolds
O=S(=O)(NC(C1CC1)C1CC1)c1ccc2c(c1)CCO2,test_scaffolds
CC(=O)N(c1nnc(SC(C)C)s1)C1CC1,test_scaffolds
CC(=O)N(c1nnc(SCCOC(C)C)s1)C1CC1,test_scaffolds
CC(=O)N(c1nnc(SCC(C)C)s1)C1CC1,test_scaffolds
CCc1sc(C(=O)Nc2cc(C)on2)cc1C,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccccc1O,test_scaffolds
O=C(Cc1ccccc1F)NC1CCc2ccccc21,test_scaffolds
Cc1ccc(Oc2ccc(NC(=O)NCc3cccnc3)cn2)cc1,test_scaffolds
Nc1nc(-c2cnccn2)nc2sc3c(c12)CCC3,test_scaffolds
Cc1nc(Cc2nc(N)c3c(C)c(C)sc3n2)cs1,test_scaffolds
COCc1cccc(CNC(=O)NCCc2cn3ccccc3n2)c1,test_scaffolds
O=C(NCCc1cn2ccccc2n1)NCC1CCOC1,test_scaffolds
COc1ncccc1NC(=O)NC(C)C1CCCO1,test_scaffolds
COc1cc(CNC(=O)NCC(=O)N2CCCC2)ccn1,test_scaffolds
COC(=O)CCN(C)C(=O)C1Cc2ccccc2S1,test_scaffolds
Cc1cc(NC(=O)Cc2ccc3c(c2)CCCC3)no1,test_scaffolds
CC(C)n1nccc1NC(=O)c1cc2c(s1)CCCC2,test_scaffolds
Cc1c(C=Cc2ccc3cccc(O)c3n2)cc(C#N)n1C,test_scaffolds
CN(Cc1cccs1)C(=O)CN1CCc2ccccc2C1,test_scaffolds
CN(Cc1ccco1)C(=O)CN1CCc2ccccc2C1,test_scaffolds
Cc1ccccc1CNC(=O)C(C)Sc1nnnn1C,test_scaffolds
CCOC(=O)c1csc(NC(=O)C2CCCC2)n1,test_scaffolds
COC(=O)CC(NC(=O)c1ccncc1)c1cccs1,test_scaffolds
Cc1ccccc1CNC(=O)NCc1ccccc1C,test_scaffolds
COCCNC(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
COCCCNC(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
Cc1cc(CNc2ccc3nc(C)sc3c2)no1,test_scaffolds
NC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CC(C)C(Sc1nnnn1C)C(=O)NCc1ccco1,test_scaffolds
CCCCc1cn(CC2CCN(C(=O)c3ccsc3)CC2)nn1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)c3cccs3)cc12,test_scaffolds
CCCCN(C)C(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O,test_scaffolds
CC1CC(Sc2nnc(-c3cccs3)o2)C(=O)O1,test_scaffolds
CCCc1nc(CSc2nnnn2C)cs1,test_scaffolds
Cc1cccc(C(=O)Nc2cccc3cnccc23)n1,test_scaffolds
CNS(=O)(=O)c1ccc(CNC(=O)C2CCCCC2)s1,test_scaffolds
CNS(=O)(=O)c1ccc(CNC(=O)c2ccccn2)s1,test_scaffolds
C=CCn1ncc(-c2nc3c(cnn3-c3ccccc3)[nH]2)c1C,test_scaffolds
Cc1nn(C2CCCC2)c2[nH]c(-c3ccco3)nc12,test_scaffolds
Cc1cc(NC(=O)Cn2ccc(-c3nc4ccccc4n3C)n2)n(C)n1,test_scaffolds
O=C(Nc1ccccn1)c1csc(-c2ccsc2)n1,test_scaffolds
CNC(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
CCC(C)(C)NC(=O)COc1cccc2cccnc12,test_scaffolds
CC(C)n1cnnc1SCc1nc(C(C)(C)C)no1,test_scaffolds
O=C(Nc1ccccc1N1CCCC1)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
Cc1nn(C)c(C)c1-c1ccnc(N(C)Cc2noc(C(C)C)n2)n1,test_scaffolds
Cn1nc(NC(=O)Cn2ccc(-c3ccco3)n2)c2ccccc21,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)NCCc2ccccc2F)cc1,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)NCCc2cccc(F)c2)cc1,test_scaffolds
Cn1cc(COC(=O)c2cc(Br)ccc2Cl)cn1,test_scaffolds
COc1cccc(C(=O)OCc2cnn(C)c2)c1OC,test_scaffolds
Cc1cc(C(=O)NCCNC(=O)C2CC2)c(C)o1,test_scaffolds
COc1ccc(C(=O)OCc2cnn(C)c2)cc1OC,test_scaffolds
CNS(=O)(=O)c1ccc(CNC(=O)c2ccsc2)s1,test_scaffolds
COC(=O)c1ccc(OCc2noc(C)n2)c(Cl)c1,test_scaffolds
Cc1ccc(C(=O)NCC(=O)OCc2cnn(C)c2)s1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)c2cc(Br)c[nH]2)cc1,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)NCCc2ccc(F)cc2)cc1,test_scaffolds
CC1CCCCC1NC(=O)Nc1ccc(CC(=O)N(C)C)cc1,test_scaffolds
COC1CCN(C(=O)Cc2noc3ccccc23)CC1,test_scaffolds
O=C(NCCc1cccnc1)c1c(F)cccc1F,test_scaffolds
CC1CCC(NC(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1,test_scaffolds
COc1ccc(Br)cc1NC(=O)CCn1cncn1,test_scaffolds
COc1ccc(Br)cc1NC(=O)C1COCCO1,test_scaffolds
N#Cc1ccc(CNS(=O)(=O)N2CCOCC2)cc1,test_scaffolds
Cc1ccccc1CNC(=O)NCc1cccc(F)c1,test_scaffolds
Cc1cccc(CNC(=O)NCc2cccc(F)c2)c1,test_scaffolds
COc1ccc(NC(=O)NCCc2ccccc2)cc1F,test_scaffolds
COc1ccc(NC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1F,test_scaffolds
COc1ccc(NC(=O)N2CCCCCC2)cc1F,test_scaffolds
COc1ccc(NC(=O)NCC2CCCO2)cc1F,test_scaffolds
COc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1F,test_scaffolds
COc1ccc(NC(=O)NCCc2ccc(OC)c(OC)c2)cc1F,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(F)cc1Br,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1ccc(F)cc1Br,test_scaffolds
O=C1c2ccccc2S(=O)(=O)N1CCn1ccnc1,test_scaffolds
CN(C)S(=O)(=O)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
Cc1ccc(CC(=O)NCc2nc3ccccc3[nH]2)cc1,test_scaffolds
COc1ccc2nc(NC(=O)NC3CC3)sc2c1,test_scaffolds
CN(CC1CCCCC1)S(=O)(=O)c1ccc(N)cc1,test_scaffolds
Cc1cc(Br)cc(C)c1NC(=O)NCC1CCCO1,test_scaffolds
Cc1cc(Br)cc(C)c1NC(=O)NC1CC1,test_scaffolds
Cc1cccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)c1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)NCc2cccc(F)c2)cc1,test_scaffolds
CC1CCCCC1NC(=O)Nc1cccc(C#N)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)NC1CCCCC1C,test_scaffolds
N#Cc1ccc(NC(=O)N2CCCCCC2)cc1Cl,test_scaffolds
COc1cc(C)c(NC(=O)NC2CC2)cc1OC,test_scaffolds
CC(C)C(=O)Nc1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
O=C(Nc1ccccc1OC(F)(F)F)NC1CC1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(Cl)c(F)c1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1ccc(Cl)c(F)c1,test_scaffolds
Cn1nccc1CNC(=O)Nc1cccc(NC(=O)c2ccccc2)c1,test_scaffolds
CCC(NC(=O)c1ccc2[nH]cnc2c1)c1cccs1,test_scaffolds
CC(Cc1ccsc1)NC(=O)c1ccc2[nH]cnc2c1,test_scaffolds
CCn1cnc(NC(=O)N2CCN(c3ccccc3)C(=O)C2C)n1,test_scaffolds
Cc1nn(C)c2[nH]c(-c3cnc(N(C)C)nc3)nc12,test_scaffolds
CSc1nc2ncn(CC(=O)C(C)(C)C)c(=O)c2s1,test_scaffolds
CCN(CC)C(=O)Cn1cnc2nc(SC)sc2c1=O,test_scaffolds
CSc1nc2ncn(CC(=O)OC(C)(C)C)c(=O)c2s1,test_scaffolds
O=C(NCc1ccco1)Nc1cccc(C(=O)N2CCOCC2)c1,test_scaffolds
CC(C)Oc1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)NC2CC2)c1,test_scaffolds
N#CCOc1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)c1cc(Br)c[nH]1,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)Cc1c[nH]c2ccccc12,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)Cc1ccccc1F,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)Cc1ccc(OC)c(OC)c1,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)Cn1nc2ccccn2c1=O,test_scaffolds
COc1cccc(OCC(=O)N2CCN(Cc3ccncc3)CC2)c1,test_scaffolds
COc1cc(CNC(=O)NCc2ccc(OC(C)C)nc2)ccn1,test_scaffolds
Cn1nc(NC(=O)Cn2ccc(-c3ccsc3)n2)c2ccccc21,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)N(CC(C)C)C2CC2)c1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
CCC(=O)Nc1ccc(Cl)c(NC(=O)NC2CC2)c1,test_scaffolds
N#Cc1cnc2c(-c3ccc(Br)cc3)cnn2c1N,test_scaffolds
CCCCc1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
Cn1cc(NC(=O)Nc2ccccc2OC(F)F)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(C#N)c(Cl)c2)cn1,test_scaffolds
COC(=O)c1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
Cc1cc(F)ccc1NC(=O)CN1CCOCC1,test_scaffolds
CC(Sc1nnc(-c2cccnc2)n1C)C(=O)Nc1nccs1,test_scaffolds
COc1ccccc1CCNC(=O)Nc1cccc(OCC#N)c1,test_scaffolds
N#CCOc1cccc(NC(=O)NCCc2ccccc2)c1,test_scaffolds
Cc1cccc(OCCNC(=O)Nc2cccc(OCC#N)c2)c1,test_scaffolds
Cc1ccc(C(=O)NCc2ccc(OC(C)C)nc2)o1,test_scaffolds
COc1ccc(CCNC(=O)Nc2cccc(OCC#N)c2)cc1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)Cn2cnnn2)cn1,test_scaffolds
N#CCOc1cccc(NC(=O)NCCc2ccc(F)cc2)c1,test_scaffolds
CC1CCC(NC(=O)Nc2cccc(OCC#N)c2)CC1,test_scaffolds
CCS(=O)(=O)N1CCC(NC(=O)NCC2CC2C)CC1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2cc(C(C)C)[nH]n2)n1,test_scaffolds
Cc1nc(C)c(CC(=O)Oc2ccc(Br)cc2)c(=O)[nH]1,test_scaffolds
CS(=O)c1ccc(C(=O)Oc2ccccc2Cl)cc1,test_scaffolds
Cc1nc(C)c(CC(=O)Oc2ccccc2Cl)c(=O)[nH]1,test_scaffolds
O=C(CCC(=O)Oc1ccccc1Cl)Nc1nccs1,test_scaffolds
CS(=O)c1ccc(C(=O)Oc2ccc(Cl)cc2)cc1,test_scaffolds
O=C(CCC(=O)Oc1ccc(Cl)cc1)Nc1nccs1,test_scaffolds
Cc1ccc(OC(=O)c2ccc(S(C)=O)cc2)cc1,test_scaffolds
Cc1cccc(OC(=O)Cc2c(C)nc(C)[nH]c2=O)c1,test_scaffolds
Cc1ccccc1OC(=O)c1ccc(S(C)=O)cc1,test_scaffolds
Cc1ccccc1OC(=O)CCC(=O)Nc1nccs1,test_scaffolds
O=C(CCC(=O)Oc1ccc(F)cc1)Nc1nccs1,test_scaffolds
NC(=O)CSc1ccccc1C(=O)Oc1ccccc1,test_scaffolds
O=C(CCC(=O)Oc1ccccc1)Nc1nccs1,test_scaffolds
CS(=O)c1ccc(C(=O)Oc2cccc(Br)c2)cc1,test_scaffolds
CS(=O)c1ccc(C(=O)Oc2cccc(Cl)c2)cc1,test_scaffolds
Cc1nc(C)c(CC(=O)Oc2cccc(Cl)c2)c(=O)[nH]1,test_scaffolds
O=C(CCC(=O)Oc1cccc(Cl)c1)Nc1nccs1,test_scaffolds
O=C(CCC(=O)Oc1cccc(F)c1)Nc1nccs1,test_scaffolds
COc1ccc(OC(=O)c2ccc(S(C)=O)cc2)cc1,test_scaffolds
Cc1ccc(C)c(OC(=O)c2ccc(S(C)=O)cc2)c1,test_scaffolds
Cc1ccc(OC(=O)c2ccc(S(C)=O)cc2)cc1C,test_scaffolds
Cc1cc(C)cc(OC(=O)c2ccc(S(C)=O)cc2)c1,test_scaffolds
O=C(Cc1ccccc1Br)NCc1ccccc1,test_scaffolds
CC(CO)NC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CC(CO)NC(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
O=C(Nc1nncs1)c1ccc(Br)cc1Cl,test_scaffolds
CC(C(=O)N1CCc2ccccc21)S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CC(C(=O)N1CCc2ccccc21)S(=O)(=O)c1ccccc1,test_scaffolds
CC1Cc2ccccc2N1C(=O)CS(=O)(=O)c1ccccc1,test_scaffolds
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(C)c(C)c2O)s1,test_scaffolds
COC(=O)C1=C(N)CN(c2ccc(Cl)cc2)C1,test_scaffolds
c1ccc2oc(Sc3nnc4n3CCCCC4)nc2c1,test_scaffolds
CC(=O)N1CCC(NC(=O)Nc2cccc(-n3cccn3)c2)CC1,test_scaffolds
Cn1c(N)nnc1SCc1ccc(F)c2cccnc12,test_scaffolds
Fc1ccc(-c2cn3nc(NCC4CC4)sc3n2)cc1,test_scaffolds
Cc1[nH]ncc1CCCNc1cccc(F)c1C#N,test_scaffolds
CC(=O)c1c(F)cccc1NCCCc1cn[nH]c1C,test_scaffolds
CC(c1nc(C2CC2)no1)N(C)Cc1cnn(C)c1,test_scaffolds
COc1ccc(C(=O)Oc2cccc(C(N)=O)c2)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)Oc2cccc(C(N)=O)c2)c1,test_scaffolds
NC(=O)c1cccc(OC(=O)CC2CCCCC2)c1,test_scaffolds
NC(=O)c1cccc(OC(=O)Cn2ccccc2=O)c1,test_scaffolds
Cc1cccc(C(=O)Oc2cccc(C(N)=O)c2)c1C,test_scaffolds
Cc1cc(Br)ccc1C(=O)Oc1cccc(C(N)=O)c1,test_scaffolds
NC(=O)c1cccc(OC(=O)c2cc(F)cc(Br)c2)c1,test_scaffolds
CCc1ccc(CNc2nnc(C)c(C)c2C#N)s1,test_scaffolds
CCN(CC)C(=O)CCCNc1nc2ccccc2o1,test_scaffolds
CCNC(=O)c1cccc(CNc2ncccn2)c1,test_scaffolds
CCCC(=O)Nc1ccc(CNc2ncccn2)cc1,test_scaffolds
CS(=O)(=O)Nc1ccc(CNc2ncccn2)cc1,test_scaffolds
COC(=O)Nc1ccc(CNc2ncccn2)cc1,test_scaffolds
CCCNC(=O)c1cccc(CNc2ncccn2)c1,test_scaffolds
N#Cc1ccc(CNc2nccc(C(F)(F)F)n2)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)NCc2cccc(F)c2)cc1,test_scaffolds
COCc1ccc(CNC(=O)NCc2cccc(F)c2)cc1,test_scaffolds
CCCC(=O)Nc1cccc(CNC(=O)NCc2cccc(F)c2)c1,test_scaffolds
CS(=O)(=O)c1ccc(CNC(=O)NCc2cccc(F)c2)cc1,test_scaffolds
COCC(=O)N1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
CCCNC(=O)c1cccc(CNC(=O)NCc2cccc(F)c2)c1,test_scaffolds
CCCC(=O)Nc1ccc(CNC(=O)NCc2cccc(F)c2)cc1,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)NCc2cccc(F)c2)cc1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)NCc2cccc(F)c2)c1,test_scaffolds
CC(C)COCC(O)CNc1nc2ccccc2o1,test_scaffolds
Cc1cn2nc(SCC(O)c3ccccc3)sc2n1,test_scaffolds
COc1cc(OC)c(CNc2ncccn2)c(OC)c1,test_scaffolds
COc1cc(CNc2nc(C)cc(C)n2)cc(OC)c1,test_scaffolds
COc1cccc(CNc2nc(C)cc(C)n2)c1OC,test_scaffolds
COCc1ccc(CNC(=O)NCc2cccc(NC(C)=O)c2)cc1,test_scaffolds
Cn1cc(Nc2c(C#N)c(=O)n(C)c(=O)n2C)cn1,test_scaffolds
CC(c1ccccc1F)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
CNC(=O)COc1ccc(CNc2ncccn2)cc1,test_scaffolds
O=C(NCCCOCc1ccco1)c1ccccc1O,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)C(C)n1ccnc1,test_scaffolds
CNC(=O)CN1CCN(C(=O)Cc2csc(C)n2)CC1,test_scaffolds
CNC(=O)CN1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
CNC(=O)CN1CCN(C(=O)CC2C=CCC2)CC1,test_scaffolds
O=C(CCc1ccsc1)N1CCc2ccc(O)cc2C1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)C1(C)CC1(Cl)Cl,test_scaffolds
CCN(CC(=O)NCc1ccco1)c1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)COc2ccccc2Br)s1,test_scaffolds
CCN(CCC#N)C(=O)CSc1nc2ccccc2o1,test_scaffolds
Cc1nnc(SCC(=O)N(C2CCCC2)C2CC2)n1N,test_scaffolds
Cc1cc(NC(=O)CSc2nncs2)n(C(C)(C)C)n1,test_scaffolds
Cc1csc(SCC(=O)N(C)Cc2cnn(C)c2)n1,test_scaffolds
CC(=O)NC1CCCN(C(=O)CSc2nc(C)cs2)C1,test_scaffolds
CCc1nc(NC(=O)CCNc2ncccn2)sc1C,test_scaffolds
N#Cc1ncn(CCS(=O)c2cc(Cl)ccc2Cl)n1,test_scaffolds
Cn1cc(-c2nc(Cn3cnc(C#N)n3)cs2)cn1,test_scaffolds
CCNc1nnc(SCCOc2cccc(C#N)c2)s1,test_scaffolds
Cc1n[nH]c(SCC(=O)N(CCC(C)C)C2CC2)n1,test_scaffolds
Cc1n[nH]c(SCC(=O)N(CC(C)C)C2CC2)n1,test_scaffolds
CCc1n[nH]c(SCC(=O)N(C)Cc2cnn(C)c2)n1,test_scaffolds
CCc1n[nH]c(SCC(=O)N(CC(C)C)C2CC2)n1,test_scaffolds
Cc1ccc(N(C)CC(=O)NCc2ccco2)c(C)c1,test_scaffolds
CCc1ccc(CNC(=O)CSc2nccn2CC)s1,test_scaffolds
Cc1nc(CSc2nc3nc(C)c(C)c(C)n3n2)no1,test_scaffolds
CNC(=O)Cn1cnc2nc(SC)sc2c1=O,test_scaffolds
CS(=O)(=O)c1ccc(NCC2CCC2)c(S(C)(=O)=O)c1,test_scaffolds
CC(C)(C)c1nnc(SCc2cn3ccccc3n2)o1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)CSc1ccc(O)cc1,test_scaffolds
Cc1cc(NC(=O)c2cc(-c3csc(C)n3)c[nH]2)[nH]n1,test_scaffolds
Cc1cc(NC(=O)CNC(=O)C2CCCC2)[nH]n1,test_scaffolds
Cc1cc(NC(=O)CCCOc2ccccc2Br)[nH]n1,test_scaffolds
O=c1[nH]c(-c2ccc(O)c(Cl)c2)nc2ccccc12,test_scaffolds
Cc1nc(Cc2nc3ccccc3c(=O)[nH]2)cs1,test_scaffolds
CC(=O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
NC(=O)c1cccc(-c2nc3ccccc3c(=O)[nH]2)c1,test_scaffolds
O=c1[nH]c(-c2ccc(F)cc2)nc2ccc(F)cc12,test_scaffolds
O=c1[nH]c(-c2cccc(F)c2)nc2ccc(F)cc12,test_scaffolds
O=c1[nH]c(-c2ccc(O)c(Cl)c2)nc2ccc(F)cc12,test_scaffolds
O=c1[nH]c(-c2ccc(O)cc2)nc2ccc(F)cc12,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCC(CC(N)=O)CC1,test_scaffolds
Cc1nc(CNC(=O)c2cc(C3CC3)[nH]n2)cs1,test_scaffolds
O=C(NCc1cc(Br)cs1)c1ccc2[nH]cnc2c1,test_scaffolds
Cc1ccc(-n2nnnc2NCC2CCCO2)cc1,test_scaffolds
Cc1ccc(-n2nnnc2N2CCNC(=O)C2)cc1,test_scaffolds
NC(=O)c1cnc(NCCOc2ccccc2)c(Cl)c1,test_scaffolds
CC(CNc1ncc(C(N)=O)cc1Cl)N1CCOCC1,test_scaffolds
CCn1cnnc1CNc1cnc2ccccc2n1,test_scaffolds
Cc1cn2nc(NCc3cccc(O)c3)sc2n1,test_scaffolds
CC(=O)Nc1cccc2c1CCN(c1ncccn1)C2,test_scaffolds
COc1cc(NC(=O)c2cnns2)cc(OC)c1,test_scaffolds
Cc1cc(C(=O)Nc2nc(C(C)C)cs2)[nH]n1,test_scaffolds
CC(C)c1nc(CN(C)S(=O)(=O)c2cccs2)cs1,test_scaffolds
Cn1c(N)nnc1SCc1c(Cl)ccc2cccnc12,test_scaffolds
O=S1(=O)CCCN1CCOc1ccc2ccccc2c1,test_scaffolds
Cc1cc(CN(c2ccc(C#N)cc2)S(C)(=O)=O)on1,test_scaffolds
Cc1cc(COc2cccc(C(=O)NC3CC3)c2)on1,test_scaffolds
O=C(CN1CCCc2cc(Br)ccc21)N1CCOCC1,test_scaffolds
CN(Cc1ccco1)C(=O)CN(C)c1ccccc1,test_scaffolds
O=C(CN1CCOCC1)N(CCc1ccccc1)Cc1ccccc1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)N(C)Cc2cccs2)CC1,test_scaffolds
O=C1NC(c2cccnc2)Nc2cc(Cl)ccc21,test_scaffolds
CCN1C(=O)c2ccccc2NC1c1cccnc1,test_scaffolds
CN1C(=O)c2ccc(Cl)cc2NC1c1cccnc1,test_scaffolds
CN1C(=O)c2ccc(Cl)cc2NC1c1ccsc1,test_scaffolds
Cc1ccc(C2Nc3cc(Cl)ccc3C(=O)N2C)s1,test_scaffolds
C=CCN1C(=O)c2ccccc2NC1c1csnn1,test_scaffolds
CCCN1C(=O)c2ccccc2NC1c1csnn1,test_scaffolds
O=C1NC(c2csnn2)Nc2cc(Cl)ccc21,test_scaffolds
CN1C(=O)c2cc(Cl)ccc2NC1c1ccsc1,test_scaffolds
Cc1ccc(C2Nc3ccc(Cl)cc3C(=O)N2C)s1,test_scaffolds
Cc1ccc(C2Nc3ccccc3C(=O)N2C(C)C)s1,test_scaffolds
CC(C)N1C(=O)c2ccccc2NC1c1cccs1,test_scaffolds
Cc1ccsc1C1Nc2ccccc2C(=O)N1C(C)C,test_scaffolds
CCCN1C(=O)c2ccc(Cl)cc2NC1c1ccsc1,test_scaffolds
CCN1C(=O)c2ccc(Cl)cc2NC1c1cccs1,test_scaffolds
CCN1C(=O)c2ccc(Cl)cc2NC1c1cccnc1,test_scaffolds
COc1ncccc1CNC(=O)CCCn1cncn1,test_scaffolds
Cc1sc2nc(-c3cnccn3)[nH]c(=O)c2c1C,test_scaffolds
CCc1c(C)sc2nc(-c3cnccn3)[nH]c(=O)c12,test_scaffolds
CCc1c(C)sc2nc(-c3ncccn3)[nH]c(=O)c12,test_scaffolds
O=c1[nH]c(-c2cnccn2)nc2sc3c(c12)CCC3,test_scaffolds
CCc1cc2c(=O)[nH]c(-c3cnccn3)nc2s1,test_scaffolds
CCc1cc2c(=O)[nH]c(-c3ncccn3)nc2s1,test_scaffolds
Cc1sc2nc(-c3ncccn3)[nH]c(=O)c2c1C,test_scaffolds
CC(C)Cc1csc2nc(-c3ncccn3)[nH]c(=O)c12,test_scaffolds
COCc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1,test_scaffolds
COCc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
CC(C)C(=O)Nc1cccc(NC(=O)c2cnns2)c1,test_scaffolds
O=C1CCc2cc(NC(=O)c3cnns3)ccc2N1,test_scaffolds
Cc1cc(C(=O)NCCc2nc3ccccc3[nH]2)[nH]n1,test_scaffolds
CCCOc1cccc(NC(=O)c2cnns2)c1,test_scaffolds
C#CCNC(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
Brc1ccc2nc(CNc3ncccn3)cn2c1,test_scaffolds
N#Cc1cccnc1NCc1cn2cc(Br)ccc2n1,test_scaffolds
O=C(CSc1nncs1)Nc1cccc2c1CCCC2,test_scaffolds
CCc1nnc(NC(=O)CSc2nncs2)s1,test_scaffolds
COC(C)C(=O)Nc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)C2CCOC2)cc1,test_scaffolds
CCC(CC)c1nnc(NC(=O)CSc2nncs2)s1,test_scaffolds
COC(C)C(=O)Nc1nc(-c2ccc(Cl)cc2)c(C)s1,test_scaffolds
CSc1cc(-c2csc(C)n2)ccc1NC(C)=O,test_scaffolds
CNc1nc(-c2ccc(NC(C)=O)c(SC)c2)cs1,test_scaffolds
Cc1sc(CC(=O)N(C)C)nc1-c1ccc(F)cc1F,test_scaffolds
Cc1ccc(C)c(-c2csc(CC(=O)N(C)C)n2)c1,test_scaffolds
Cc1sc(CC(=O)N(C)C)nc1-c1ccc(Cl)cc1,test_scaffolds
CN(C)C(=O)Cc1nc(-c2ccc(Cl)c(Cl)c2)cs1,test_scaffolds
Cc1sc(CC(=O)N(C)C)nc1-c1ccc(Br)cc1,test_scaffolds
CSc1ccc(-c2csc(CC(=O)N(C)C)n2)cc1,test_scaffolds
Cc1ccc(C)c(-c2nc(CC(=O)N(C)C)sc2C)c1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)N(C)C)sc2C)cc1C,test_scaffolds
CCc1ccc(-c2nc(CC(=O)N(C)C)sc2C)cc1,test_scaffolds
Cc1ccc(-c2csc(CC(=O)N(C)C)n2)cc1C,test_scaffolds
Cc1cc(C)c(-c2csc(CC(=O)N(C)C)n2)cc1C,test_scaffolds
Cc1cc(-c2csc(CCN3CCOC3=O)n2)c(C)s1,test_scaffolds
CCCCc1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
CCCCc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,test_scaffolds
CCCCc1nc(-c2ccc(NC(C)=O)cc2)cs1,test_scaffolds
CC(C)c1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
COCCc1nc(-c2ccc(O)cc2O)cs1,test_scaffolds
COC(C)C(=O)Nc1nc(-c2cccc(F)c2)cs1,test_scaffolds
Cc1ncsc1C(=O)N1CC(=O)Nc2ccccc21,test_scaffolds
c1csc(Cc2n[nH]c(SCC3CCCCO3)n2)c1,test_scaffolds
Clc1cccnc1SCc1cn2ccccc2n1,test_scaffolds
Cc1cc(NC(=O)CSc2nccn2C)on1,test_scaffolds
C=CCN(Cc1cccs1)C(=O)CSc1nccn1C,test_scaffolds
COC(=O)c1occc1CSc1nc(C)cs1,test_scaffolds
Cc1ncsc1C(=O)N1CCOc2ccccc21,test_scaffolds
CCOC(=O)N1CCN(C(=O)NCc2cccs2)CC1,test_scaffolds
CNC(=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
COC(C)C(=O)Nc1nc(-c2ccccc2C)cs1,test_scaffolds
COC(C)C(=O)Nc1nc(-c2c(F)cccc2F)cs1,test_scaffolds
CNC(=O)N1CCCC(C(=O)Nc2ccc(C)cn2)C1,test_scaffolds
O=C(NCCc1ccc(F)c(Br)c1)NC1CC1,test_scaffolds
CNC(=O)N1CCCC(C(=O)Nc2ccc(Br)cn2)C1,test_scaffolds
CNC(=O)N1CCCC(C(=O)Nc2ccc(Cl)cn2)C1,test_scaffolds
Cc1ncsc1C(=O)Nc1nc(-c2ccco2)cs1,test_scaffolds
O=C(Nc1ccc(OC(F)F)c(F)c1)c1cnns1,test_scaffolds
O=S(=O)(CCc1ccccc1)Nc1ccccc1F,test_scaffolds
CC(=O)Nc1cccc(C(=O)OCc2cnn(C)c2)c1,test_scaffolds
CCOc1ccccc1-c1csc(NC(=O)COC)n1,test_scaffolds
CCCOc1ccc(Cl)cc1NC(=O)c1cnns1,test_scaffolds
CCOc1cc(C)ccc1NC(=O)C1COCCO1,test_scaffolds
CCCOc1cc(C)ccc1NC(=O)c1cnns1,test_scaffolds
COc1ccccc1N(C)C(=O)Cn1c(C)csc1=O,test_scaffolds
COc1ccccc1N(C)C(=O)c1c(C)noc1C,test_scaffolds
CCOc1ccc(Cl)cc1NC(=O)c1c(C)noc1C,test_scaffolds
CCOc1ccc(Cl)cc1NC(=O)c1cnns1,test_scaffolds
CCOc1ccc(NC(=O)c2c(C)noc2C)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)C2COCCO2)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)c2cnns2)c(C)c1,test_scaffolds
Cc1nnc(NC(=O)COc2cccc(C(N)=O)c2)s1,test_scaffolds
Cn1cc(COC(=O)c2ccc(NC(N)=O)cc2)cn1,test_scaffolds
CC(C)n1nccc1NC(=O)c1cc(Cl)c2c(c1)OCO2,test_scaffolds
Cc1nccc(CNC(=O)c2ccc3ncsc3c2)n1,test_scaffolds
Cc1cc(C)n2cc(CSc3nnc(-c4ccco4)n3N)nc2n1,test_scaffolds
CN(C(=O)CCCNC(=O)c1ccccc1)c1ccc2ccccc2c1,test_scaffolds
Cc1ccc(N(C)C(=O)Cn2c(C)csc2=O)c(C)c1,test_scaffolds
O=C(CNc1ccccc1-n1cccn1)NC1CC1,test_scaffolds
Cc1ccc(N(C)C(=O)c2c(C)noc2C)c(C)c1,test_scaffolds
CNC(=O)COc1ccc(CNC(=O)C2CC2)cc1,test_scaffolds
O=C(CNc1cc(Cl)ccc1-n1cccn1)NC1CC1,test_scaffolds
O=C(CNc1cccc(Cl)c1-n1cccn1)NC1CC1,test_scaffolds
Cn1cc(COC(=O)c2ccc(S(C)(=O)=O)cc2)cn1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2ccc(Br)cc2)cn1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2ccccc2Cl)cn1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2ccc(Cl)cc2)cn1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2Cl)cn1,test_scaffolds
Cc1ccc(OS(=O)(=O)c2cnn(C)c2)cc1,test_scaffolds
Cc1cccc(OS(=O)(=O)c2cnn(C)c2)c1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2ccc(C#N)cc2)cn1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2cccc(Cl)c2)cn1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2cccc(F)c2)cn1,test_scaffolds
Cn1cc(COC(=O)c2ccccc2S(C)(=O)=O)cn1,test_scaffolds
COc1ccc(OS(=O)(=O)c2cnn(C)c2)cc1,test_scaffolds
Cc1cc(OS(=O)(=O)c2cnn(C)c2)ccc1C(C)C,test_scaffolds
Cn1cc(COC(=O)c2cc3ccccc3[nH]2)cn1,test_scaffolds
Cn1cc(COC(=O)c2cccc(S(C)(=O)=O)c2)cn1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2ccc(F)c(Cl)c2)cn1,test_scaffolds
CCC(=O)c1ccc(OS(=O)(=O)c2cnn(C)c2)cc1,test_scaffolds
CCOc1ccc(OS(=O)(=O)c2cnn(C)c2)cc1,test_scaffolds
CC(=O)c1cc(C)ccc1OS(=O)(=O)c1cnn(C)c1,test_scaffolds
Cc1cccc(OS(=O)(=O)c2cnn(C)c2)c1C,test_scaffolds
Cn1cc(S(=O)(=O)Oc2cccc(C(C)(C)C)c2)cn1,test_scaffolds
CC(=O)c1cccc(OS(=O)(=O)c2cnn(C)c2)c1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2ccc(F)cc2Br)cn1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2ccc(Br)cc2F)cn1,test_scaffolds
Cc1cc(C)c(C)c(OS(=O)(=O)c2cnn(C)c2)c1,test_scaffolds
Cc1ccc(OS(=O)(=O)c2cnn(C)c2)c(C)c1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2ccccc2Br)cn1,test_scaffolds
C=CCc1ccccc1OS(=O)(=O)c1cnn(C)c1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2cc(Cl)cc(Cl)c2)cn1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2ccc(CC#N)cc2)cn1,test_scaffolds
Cc1ccc(OS(=O)(=O)c2cnn(C)c2)c(Br)c1,test_scaffolds
CC1CC1C(=O)NCc1cc(F)cc(Br)c1,test_scaffolds
CC(C)(C)c1nnc(NC(=O)CSc2nncs2)s1,test_scaffolds
CC(=O)c1ccc(C)cc1OS(=O)(=O)c1cnn(C)c1,test_scaffolds
Cc1ccc(C(N)=O)c(OS(=O)(=O)c2cnn(C)c2)c1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2ccccc2C(F)(F)F)cn1,test_scaffolds
CCOc1ncccc1CNS(=O)(=O)c1cnn(C)c1,test_scaffolds
CNC(=O)c1cccc(OS(=O)(=O)c2cnn(C)c2)c1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2cccc(C(N)=O)c2)cn1,test_scaffolds
CCc1ccc(S(=O)(=O)N2CCCC2c2ccc[nH]2)s1,test_scaffolds
COc1cc(C)c(S(=O)(=O)N(C)C(C)C2CC2)cc1C,test_scaffolds
CNC(=O)c1ccccc1OS(=O)(=O)c1cnn(C)c1,test_scaffolds
CCC(C)NC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
CCn1cnnc1CNS(=O)(=O)N1CCCC(C)C1,test_scaffolds
CCn1cnnc1CNS(=O)(=O)N1CCCCC1,test_scaffolds
O=C(c1csnn1)N1CCN(c2ccccc2Cl)CC1,test_scaffolds
CN(C)S(=O)(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
COc1ccc(Cl)cc1CNS(=O)(=O)N1CCOCC1,test_scaffolds
NC(=O)CC1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
COC(=O)c1cc(NC(C)c2ccco2)ccc1N,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1cc(C)ccc1F,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1cc(Cl)ccc1C,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1Cl,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1F,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1cccc(F)c1,test_scaffolds
CC(=O)NC1CCCN(S(=O)(=O)Cc2ccccc2)C1,test_scaffolds
CC(=O)NC1CCCN(S(=O)(=O)c2c(C)noc2C)C1,test_scaffolds
Cc1cc(S(=O)(=O)N(C)c2ccccn2)c(C)s1,test_scaffolds
COC(=O)c1ccoc1CSc1ccccc1C(N)=O,test_scaffolds
NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2,test_scaffolds
CN(Cc1cc(Cl)cc(Cl)c1)S(=O)(=O)N1CCOCC1,test_scaffolds
CC(c1ccccc1F)N(C)S(=O)(=O)N1CCOCC1,test_scaffolds
CC(NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCCCC1,test_scaffolds
CNS(=O)(=O)c1ccc(S(=O)(=O)N(C)CC2CC2)cc1,test_scaffolds
Cn1cc(S(=O)(=O)N2CCCC2C2CCCCC2)cn1,test_scaffolds
Cc1ccc(C(C)NS(=O)(=O)N2CCOCC2)cc1,test_scaffolds
CC(c1cccc(Cl)c1)N(C)S(=O)(=O)N1CCOCC1,test_scaffolds
CC(c1ccccc1Cl)N(C)S(=O)(=O)N1CCOCC1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)NCCc2cccs2)o1,test_scaffolds
CN(Cc1ccsc1)C(=O)c1ccc(S(N)(=O)=O)o1,test_scaffolds
COc1ccc(OCCNC(=O)c2csnn2)cc1,test_scaffolds
CCC(=O)NCC(=O)Nc1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
CCn1c(=O)[nH]c2cc(C(=O)Nc3nc(C)c(C)s3)ccc2c1=O,test_scaffolds
COc1cccc(OCC(=O)Nc2ccc3oc(C)nc3c2)c1,test_scaffolds
CCN(C(=O)Nc1cc(C)on1)C1CCCCC1,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(S(N)(=O)=O)c2)cn1,test_scaffolds
Cc1nc(C)c(C(C)NC(=O)Nc2cccnc2)s1,test_scaffolds
CC(C)c1cc(C(=O)N2c3ccccc3CC2C)n[nH]1,test_scaffolds
COC(=O)CC(NC(=O)c1csnn1)c1cccs1,test_scaffolds
O=C(Cn1ccccc1=O)N1CCCC1c1ccc[nH]1,test_scaffolds
CCc1ccc(C(=O)N2CCCC2c2ccc[nH]2)o1,test_scaffolds
Cc1cccc(C(=O)N2CCCC2c2ccc[nH]2)n1,test_scaffolds
Cc1nccc(CNC(=O)NCc2ccc(Cl)cc2)n1,test_scaffolds
CN(C)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1nnnn1C(Cc1cccc(F)c1)C(=O)N(C)C,test_scaffolds
CNC(=O)c1sccc1NC(=O)c1ccncc1,test_scaffolds
CCNC(=O)c1cccnc1SC1CCCC1,test_scaffolds
COC(=O)CNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
Cc1cccc(C2CCCN2C(=O)Nc2nncs2)c1,test_scaffolds
Cc1nccc(CNC(=O)Nc2cc(Cl)ccc2Cl)n1,test_scaffolds
O=C(c1csnn1)N1CCN(C(=O)C2CCCC2)CC1,test_scaffolds
O=C(NCC(O)COc1cccc(F)c1)c1ccoc1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)NC2CC2)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NC2CC2)cc1Cl,test_scaffolds
CCOc1ccc(NC(=O)Nc2cnn(C)c2)cc1F,test_scaffolds
COc1c(F)cc(NC(=O)NCC2CCCO2)cc1F,test_scaffolds
CC(NC(=O)Nc1nnc(C(C)(C)C)s1)C1CCCO1,test_scaffolds
CC(C)(C)c1nnc(NC(=O)NCC(=O)NC2CC2)s1,test_scaffolds
CC(C)(C)c1nnc(NC(=O)NCC2CCCO2)s1,test_scaffolds
CC(C)(C)C1CCCCC1NC(=O)c1csnn1,test_scaffolds
COc1ccc(NC(=O)Nc2cnn(C)c2)cc1C,test_scaffolds
COc1ccc(NC(=O)NC(C)C2CCCO2)cc1C,test_scaffolds
COc1ccc(NC(=O)NCC2CCCO2)cc1C,test_scaffolds
O=C(Nc1ccccc1-n1ccnc1)c1cc(Cl)c[nH]1,test_scaffolds
O=C(NCC1(c2ccc(F)cc2)CC1)c1cnns1,test_scaffolds
Cc1cc(NC(=O)c2ccc(-c3cnco3)cc2)[nH]n1,test_scaffolds
Cc1ccc(Br)cc1NC(=O)c1cnns1,test_scaffolds
Cc1noc(NC(=O)c2cc3c(s2)CCCC3)n1,test_scaffolds
Cc1noc(NC(=O)c2ccc(-n3cccc3)cc2)n1,test_scaffolds
Cc1noc(NC(=O)CNC(=O)C2CCCC2)n1,test_scaffolds
Cc1noc(NC(=O)C2CCN(C(=O)N(C)C)CC2)n1,test_scaffolds
CC(C)c1ccc(CCC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CCc1nc(COc2ccc(C#N)cc2OC)no1,test_scaffolds
CCOc1cc(C#N)ccc1OCc1noc(CC)n1,test_scaffolds
CCC1CCCN(C(=O)c2ccc(S(N)(=O)=O)o2)C1,test_scaffolds
CC(C)Oc1cccc(CNC(=O)c2cc(Cl)c[nH]2)c1,test_scaffolds
Cc1ncsc1C(=O)Nc1ccccc1-n1cccn1,test_scaffolds
CC1CCN(C(=O)c2csnn2)C2CCCCC12,test_scaffolds
Cc1csc(N2CCN(C(=O)c3csnn3)CC2)n1,test_scaffolds
Nc1nccnc1C(=O)NCCc1c(F)cccc1F,test_scaffolds
O=C(Nc1cn[nH]c1)c1ccccc1-c1ccccc1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)c2cnns2)c1,test_scaffolds
CCc1noc(C(C)Sc2nnc(-c3cccs3)o2)n1,test_scaffolds
Cn1cc(CCCSc2nc(N)cc(N)n2)cn1,test_scaffolds
N#Cc1cccnc1NCCOc1cccc(Br)c1,test_scaffolds
Brc1cccc(OCCNc2ccc3nnnn3n2)c1,test_scaffolds
CN(Cc1csc(C(C)(C)C)n1)S(=O)(=O)c1cccs1,test_scaffolds
CC(c1ccc(Cl)c(Cl)c1)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
CC(c1ccc(Cl)cc1Cl)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
CC(c1cc(F)ccc1F)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
CCNC(=O)N1CCN(C(=O)c2ccoc2C)CC1,test_scaffolds
CCn1c(Cc2ccccc2)nnc1S(C)(=O)=O,test_scaffolds
O=C(CCOCc1ccccc1)Nc1nccs1,test_scaffolds
N#Cc1ccc(CNCc2cccnc2OC2CCCC2)cc1,test_scaffolds
CC(NCc1ccc(OCc2nccn2C)cc1)C(=O)N(C)C,test_scaffolds
Fc1ccc(F)c(CNCc2cccnc2-n2cncn2)c1,test_scaffolds
O=C(c1ccc(Br)cc1)N1CCCS1(=O)=O,test_scaffolds
O=C(c1ccc(Cl)cc1)N1CCCS1(=O)=O,test_scaffolds
CC(C)(C)c1ccc(C(=O)N2CCCS2(=O)=O)cc1,test_scaffolds
O=C(c1cccc(Cl)c1)N1CCCS1(=O)=O,test_scaffolds
O=C(c1ccc(Cl)c(Cl)c1)N1CCCS1(=O)=O,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CCCS2(=O)=O)cc1,test_scaffolds
CC(C)c1ccc(C(=O)N2CCCS2(=O)=O)cc1,test_scaffolds
COc1cccc(C(=O)N2CCCS2(=O)=O)c1,test_scaffolds
N#Cc1ccc(C(=O)N2CCCS2(=O)=O)cc1,test_scaffolds
O=C(c1cc(Cl)cc(Cl)c1)N1CCCS1(=O)=O,test_scaffolds
Cc1cc(C)cc(C(=O)N2CCCS2(=O)=O)c1,test_scaffolds
CCOc1ccc(C(=O)N2CCCS2(=O)=O)cc1,test_scaffolds
Cc1ccc(C(=O)N2CCCS2(=O)=O)cc1C,test_scaffolds
C=CCNC(=O)c1ccccc1NC(=O)c1cnns1,test_scaffolds
CNC(=O)c1ccccc1NC(=O)c1cnns1,test_scaffolds
O=C(NCCCSc1ccc(F)cc1)c1n[nH]c(=O)[nH]1,test_scaffolds
O=C(NCCCSc1ccccc1)c1n[nH]c(=O)[nH]1,test_scaffolds
CC(C)NC(=O)CSc1nc2cc(Cl)ccc2o1,test_scaffolds
CCNC(=O)CSc1nc2cc(Cl)ccc2o1,test_scaffolds
C=CCNC(=O)CSc1nc2cc(Cl)ccc2o1,test_scaffolds
Cc1nnc(SCC(=O)Nc2cc(F)ccc2F)n(N)c1=O,test_scaffolds
O=C(CCCOc1cccc(F)c1)Nc1ccncc1,test_scaffolds
O=C(CCCOc1ccccc1F)Nc1ccncc1,test_scaffolds
O=C(NCCc1ccccn1)NCc1cccs1,test_scaffolds
CCOC(=O)C(C)NC(=O)C1Cc2ccccc2S1,test_scaffolds
COCCNC(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
CCOC(=O)C(C)NC(=O)c1ccc2ccccc2n1,test_scaffolds
CC(Cc1ccsc1)NC(=O)NC1CCCCC1,test_scaffolds
CC(Cc1ccsc1)NC(=O)NCC1CCCO1,test_scaffolds
O=C(NCC1CCCc2ccccc21)c1n[nH]c(=O)[nH]1,test_scaffolds
CCCC(=O)Nc1cccc(NC(=O)c2cnns2)c1,test_scaffolds
N#CCCCOc1cccc(NC(=O)c2cnns2)c1,test_scaffolds
COCCOc1cccc(NC(=O)c2cnns2)c1,test_scaffolds
CCc1nc2cc(NC(=O)C3CCCO3)ccc2o1,test_scaffolds
CN(Cc1cccc(O)c1)C(=O)Cc1ccccc1Cl,test_scaffolds
O=C(c1cnccn1)N1CCCC1c1ccccc1Cl,test_scaffolds
COC(=O)c1cc(CNC(=O)c2cc[nH]n2)oc1C,test_scaffolds
COC(=O)c1cc(CNC(=O)c2cc(C)n[nH]2)oc1C,test_scaffolds
Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)NC1CC1,test_scaffolds
Cc1ccc(C(C)Nc2nnc(C)c(C)c2C#N)s1,test_scaffolds
CN(C)c1c(Cl)cccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
CN(C)c1c(Cl)cccc1NC(=O)NC1CC1,test_scaffolds
Cc1cc2occ(CC(=O)N3CCCS3(=O)=O)c2cc1C(C)C,test_scaffolds
CCc1sc(C(=O)N2CCCS2(=O)=O)cc1C,test_scaffolds
Cc1cc2occ(CC(=O)N3CCCS3(=O)=O)c2cc1C,test_scaffolds
CCc1cc(C(=O)N2CCCS2(=O)=O)sc1C,test_scaffolds
NC(=O)c1ccc(C(=O)N2CCCS2(=O)=O)cc1,test_scaffolds
O=C(c1ccc(F)c(F)c1)N1CCCS1(=O)=O,test_scaffolds
O=C(c1ccc(-n2cncn2)cc1)N1CCCS1(=O)=O,test_scaffolds
Cc1ccc(-c2nc(C(=O)N3CCCS3(=O)=O)cs2)cc1,test_scaffolds
Cc1ccc(C(=O)N2CCCS2(=O)=O)cc1F,test_scaffolds
O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCCS1(=O)=O,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N3CCCS3(=O)=O)cc2c1,test_scaffolds
Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCCS1(=O)=O,test_scaffolds
O=C(c1cccc(Br)c1)N1CCCS1(=O)=O,test_scaffolds
O=C(c1ccc2ccccc2c1)N1CCCS1(=O)=O,test_scaffolds
CC(=O)Nc1cccc(C(=O)N2CCCS2(=O)=O)c1,test_scaffolds
CC(C)Oc1ncccc1CNS(=O)(=O)c1cn[nH]c1,test_scaffolds
CC(C)n1nc(C(=O)N2CCCS2(=O)=O)c2ccccc2c1=O,test_scaffolds
COc1ccc2c(CC(=O)N3CCCS3(=O)=O)coc2c1,test_scaffolds
Cc1cc(C)n(-c2ccc(CNCc3ccc(C)s3)cn2)n1,test_scaffolds
O=C(COC(c1ccccc1)c1ccccc1)N1CCCS1(=O)=O,test_scaffolds
Cc1ccc(C(C)NC(=O)c2ccc3[nH]cnc3c2)s1,test_scaffolds
O=C(c1csc(-c2cccc(Cl)c2)n1)N1CCCS1(=O)=O,test_scaffolds
O=C(c1csc(-c2cccs2)n1)N1CCCS1(=O)=O,test_scaffolds
CC(C)(C)C(=O)Nc1cccc(C(=O)N2CCCS2(=O)=O)c1,test_scaffolds
O=C(c1sccc1Br)N1CCCS1(=O)=O,test_scaffolds
O=C(c1ccc(Br)cc1Cl)N1CCCS1(=O)=O,test_scaffolds
O=C(c1cc(F)cc(Br)c1)N1CCCS1(=O)=O,test_scaffolds
CC(C)C(=O)Nc1ccc(C(=O)N2CCCS2(=O)=O)cc1,test_scaffolds
CC(=O)Nc1cc(C(=O)N2CCCS2(=O)=O)ccc1C,test_scaffolds
CCC(=O)Nc1cccc(C(=O)N2CCCS2(=O)=O)c1,test_scaffolds
CC(C)NC(=O)Nc1cccc(C(=O)N2CCCS2(=O)=O)c1,test_scaffolds
CC(C)(C)n1nc(C(=O)N2CCCS2(=O)=O)cc1C1CC1,test_scaffolds
COc1ccc(Oc2cc(CNCc3csc(C)n3)ccn2)cc1,test_scaffolds
O=C(NCc1ccco1)c1cccc(CNCc2cccs2)c1,test_scaffolds
Cc1ccc(CNCc2cccc(C(=O)NCc3ccco3)c2)s1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2cc(F)cc(Br)c2)c1,test_scaffolds
CCCCOc1ccccc1NC(=O)c1cnns1,test_scaffolds
COc1ccc(Br)cc1NC(=O)c1cnns1,test_scaffolds
CC(Cc1ccsc1)NC(=O)c1ccc2[nH]nnc2c1,test_scaffolds
COCCCC(=O)Nc1nc(-c2ccccc2F)cs1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)NCc2cccc(C)c2)cc1,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)NCc2cccc(C)c2)cc1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)NCc2cccc(C)c2)c1,test_scaffolds
Brc1cccnc1NCc1ccncc1,test_scaffolds
CC(C)Oc1ncccc1NC(=O)c1cc(Br)cn1C,test_scaffolds
O=C(c1csc(-c2ccccc2)n1)N1CCCS1(=O)=O,test_scaffolds
O=C(c1csc(-c2ccsc2)n1)N1CCCS1(=O)=O,test_scaffolds
COc1cc(C(=O)N2CCCS2(=O)=O)ccc1C,test_scaffolds
O=C(c1ccc(Cl)cc1Cl)N1CCCS1(=O)=O,test_scaffolds
CCOc1ccc(C(=O)N2CCCS2(=O)=O)cc1OC,test_scaffolds
COc1cc(C(=O)N2CCCS2(=O)=O)cc(Cl)c1OC,test_scaffolds
O=C(c1cc(F)cc(F)c1)N1CCCS1(=O)=O,test_scaffolds
N#Cc1cccc(C(=O)N2CCCS2(=O)=O)c1,test_scaffolds
O=C(c1ccccc1Cl)N1CCCS1(=O)=O,test_scaffolds
COc1ccc(C(=O)N2CCCS2(=O)=O)cc1,test_scaffolds
COc1ccc(C(=O)N2CCCS2(=O)=O)cc1OC,test_scaffolds
CCOc1cccc(C(=O)N2CCCS2(=O)=O)c1,test_scaffolds
COCCOC(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
CCCOC(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
O=C(OCCc1ccccc1)c1cccc2cn[nH]c12,test_scaffolds
C=CCOC(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
N#Cc1cccc(C(=O)OCCCc2ccncc2)c1,test_scaffolds
O=C(CCNC(=O)c1ccc(Br)cc1)OCC1CC1,test_scaffolds
O=C(CC1Sc2ccccc2NC1=O)OCC1CC1,test_scaffolds
CC(C)c1cc(C(=O)OCCCc2cccnc2)n[nH]1,test_scaffolds
O=C(Nc1ccc(Cl)cc1F)c1cnns1,test_scaffolds
CCN(C(=O)c1ccc2cc[nH]c2c1)C1CCCCC1,test_scaffolds
O=C(Nc1ccccc1OC(F)F)c1cnns1,test_scaffolds
CC(C1CC1)N(C)C(=O)Nc1nnc(C2CC2)s1,test_scaffolds
Cc1nc(CNC(=O)Nc2ccc(Cl)cc2)oc1C,test_scaffolds
Cc1nc(CNC(=O)Nc2cccc(Cl)c2)oc1C,test_scaffolds
Cc1nc(CNC(=O)Nc2ccc(F)cc2)oc1C,test_scaffolds
Cc1cc(NC(=O)N2CCc3ccc(O)cc3C2)no1,test_scaffolds
CCCC1CCC(NC(=O)c2ccc(=O)[nH]c2)CC1,test_scaffolds
Cc1occc1CN(C)C(=O)c1cc(Cl)ccc1O,test_scaffolds
Cc1cccc(C(=O)N(C)Cc2ccoc2C)c1O,test_scaffolds
COc1ccc(C(=O)N(C)Cc2ccoc2C)c(O)c1,test_scaffolds
Cc1occc1CN(C)C(=O)c1cccc(C#N)c1,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc(O)c(Cl)c1,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc(Cl)cc1O,test_scaffolds
Cc1ccc(O)c(C(=O)N(C)Cc2ccoc2C)c1,test_scaffolds
COc1ccc(C(=O)N(C)Cc2ccoc2C)cc1Br,test_scaffolds
Cc1occc1CN(C)C(=O)c1cc(F)ccc1Br,test_scaffolds
Cc1cc(C(=O)NC(C)C)ccc1NC(=O)NC1CC1,test_scaffolds
O=C(Nc1ccccc1C(=O)NC1CC1)c1cnns1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)c2cnns2)c1,test_scaffolds
Cc1nccc(C(=O)NC2CC3CCC2(C)C3(C)C)n1,test_scaffolds
CCN(CC(=O)OC)C(=O)C1Cc2ccccc2S1,test_scaffolds
CN(CCCNC(=O)c1cc2c(s1)CCC2)S(C)(=O)=O,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)c2cnns2)c1,test_scaffolds
CCn1cnnc1CNC(=O)COC1CCCCC1,test_scaffolds
CN(Cc1cc(Br)cs1)C(=O)c1csnn1,test_scaffolds
Cc1nccn1-c1ccc(NC(=O)c2cnns2)cn1,test_scaffolds
Cc1cccc(NC(=O)c2csc(-c3ccsc3)n2)n1,test_scaffolds
CC(=O)Nc1cc(NC(=O)c2cnns2)ccc1C,test_scaffolds
CCOC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)cs1,test_scaffolds
CCOC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)cs1,test_scaffolds
CCOC(=O)c1nc(-c2cc(OC)ccc2OC)cs1,test_scaffolds
CCOC(=O)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,test_scaffolds
CCOC(=O)c1nc(-c2ccc(OC)cc2OC)cs1,test_scaffolds
CCOC(=O)c1nc(-c2ccc(OCC)cc2)cs1,test_scaffolds
CCOC(=O)c1nc(-c2ccc(OC)c(OC)c2)cs1,test_scaffolds
Cn1cc(CCNCc2c[nH]nc2-c2ccc3c(c2)OCO3)cn1,test_scaffolds
Cc1csc(C(C#N)C(=O)C2CC(=O)Nc3ccccc32)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)C(C)NC(=O)c2ccoc2)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)C2CCCC(C(F)(F)F)C2)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2ccccc2N(C)c2ccccc2)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2sccc2-n2cnnn2)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2csc(-c3cnn(C)c3)n2)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2cc(C(C)C)n(C(C)(C)C)n2)n1,test_scaffolds
N#CC(C(=O)C1CCN(c2ncccn2)CC1)c1nc2ccccc2[nH]1,test_scaffolds
COc1ccc(NC(=O)CCn2cncn2)cc1F,test_scaffolds
COc1ccc(NC(=O)c2cnns2)cc1F,test_scaffolds
CC(C)C(=O)N1CCC(NC(=O)NCC2CC2C)CC1,test_scaffolds
NC(=O)CC1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
CCNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CN(C)c1c(Cl)cccc1NC(=O)CCn1cncn1,test_scaffolds
CC(C)NC(=O)c1ccccc1NC(=O)c1cnns1,test_scaffolds
CCOCCNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
COC(=O)Nc1ccc(OC(=O)c2ccncc2)cc1,test_scaffolds
COC(=O)Nc1ccc(OC(=O)C2CCCCC2)cc1,test_scaffolds
O=C(NCc1cc(Br)cs1)c1csnn1,test_scaffolds
CCNC(=O)C1(NC(=O)c2ccncc2)CCCCC1,test_scaffolds
O=C(Nc1ccc(Cn2cccn2)cc1)c1csnn1,test_scaffolds
CCOc1ccc(NC(=O)c2cnns2)cc1Cl,test_scaffolds
CCn1cc(NC(=O)COC2CCCCC2)ccc1=O,test_scaffolds
O=C(Nc1cccc(OC(F)F)c1)c1cnns1,test_scaffolds
CCOC(=O)Nc1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
O=C(CC1C=CCC1)Nc1cc(C(F)(F)F)c[nH]c1=O,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)Nc1nncs1,test_scaffolds
COc1cccc(C(=O)Nc2nncs2)c1OC(F)F,test_scaffolds
O=C(Nc1nncs1)c1ccccc1C(F)(F)F,test_scaffolds
O=C1COc2ccc(C(=O)Nc3cc[nH]n3)cc2N1,test_scaffolds
O=C(Nc1cc[nH]n1)c1ccc(-c2ccccc2)cc1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Nc3cc[nH]n3)nc2n1,test_scaffolds
O=C(Nc1cc[nH]n1)c1ccc(-n2ccnc2)nc1,test_scaffolds
CCOC(=O)CNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
O=C(Nc1ccc(F)cc1Br)c1cnns1,test_scaffolds
CC(C)Oc1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
CCS(=O)(=O)Nc1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
CC1CC1C(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1,test_scaffolds
CCOc1cc(C)ccc1NC(=O)CCn1cncn1,test_scaffolds
O=C(NCc1ccc(-n2cccn2)cc1)c1cnns1,test_scaffolds
CCOc1cc(NC(=O)c2cnns2)ccc1OC,test_scaffolds
O=C(Nc1cccc(-c2nccs2)c1)c1cc(Cl)c[nH]1,test_scaffolds
Cc1csc(=O)n1CC(=O)N(C)c1ccc(F)cc1,test_scaffolds
CN(C(=O)c1ccc2cc[nH]c2c1)c1ccc(F)cc1,test_scaffolds
CC(C)NC(=O)c1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
CNC(=O)c1ccc(Cl)cc1NC(=O)C1CCCCC1,test_scaffolds
CNC(=O)c1ccc(Cl)cc1NC(=O)C1COCCO1,test_scaffolds
CC(C)COc1ccccc1NC(=O)c1cnns1,test_scaffolds
CCOc1cccc(NC(=O)Cn2c(C)csc2=O)c1,test_scaffolds
CCCOc1ccc(NC(=O)c2cnns2)cc1Cl,test_scaffolds
CC(C)N(C)c1ccc(NC(=O)c2cnns2)cc1F,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
COCCOc1ccc(NC(=O)c2cnns2)cc1Cl,test_scaffolds
COC(=O)C1(NC(=O)c2ccc(=O)[nH]c2)CCCCC1,test_scaffolds
COc1c(F)cc(NC(=O)c2cnns2)cc1F,test_scaffolds
CCC(NC(=O)c1csnn1)c1cccs1,test_scaffolds
N#CC(C(=O)CCCC(=O)c1ccc(F)cc1)c1nc2ccccc2[nH]1,test_scaffolds
Cc1cccc(OCCC(=O)C(C#N)c2nc3ccccc3[nH]2)c1C,test_scaffolds
Cc1cccc(C)c1OCCC(=O)C(C#N)c1nc2ccccc2[nH]1,test_scaffolds
N#CC(C(=O)CCC(=O)Nc1nccs1)c1nc2ccccc2[nH]1,test_scaffolds
Cc1c(C(=O)C(C#N)c2nc3ccccc3[nH]2)oc2c1C(=O)CCC2,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)Cc1cccc(O)c1,test_scaffolds
O=C(Cc1cccc(O)c1)NC1c2ccccc2CC1O,test_scaffolds
CC(NC(=O)Cc1cccc(O)c1)c1ccccc1,test_scaffolds
COc1ccccc1CNC(=O)Cc1cccc(O)c1,test_scaffolds
O=C(Cc1cccc(O)c1)NCc1ccccc1Cl,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(O)c2)cc1,test_scaffolds
O=C(Cc1cccc(O)c1)NCc1ccc(F)cc1,test_scaffolds
O=C(Cc1cccc(O)c1)NCc1ccccc1F,test_scaffolds
Cc1ccc(CNC(=O)Cc2cccc(O)c2)cc1,test_scaffolds
O=C(Cc1cccc(O)c1)NCc1ccc(Br)cc1,test_scaffolds
O=C(Cc1cccc(O)c1)NCc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(CN(C)C(=O)Cc2cccc(O)c2)cc1,test_scaffolds
CN(Cc1cccc(F)c1)C(=O)Cc1cccc(O)c1,test_scaffolds
O=C(Cc1cccc(O)c1)NCc1cccc(F)c1,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cc1cccc(O)c1,test_scaffolds
O=C(Cc1cccc(O)c1)NCCCN1CCOCC1,test_scaffolds
Cc1ccccc1CNC(=O)Cc1cccc(O)c1,test_scaffolds
Cc1cccc(CNC(=O)Cc2cccc(O)c2)c1,test_scaffolds
COc1cccc(CNC(=O)Cc2cccc(O)c2)c1,test_scaffolds
Cc1cc(C(=O)NCc2cn3cc(Br)ccc3n2)on1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(NC(N)=O)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(S(C)=O)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)C2CCCN2C(C)=O)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(S(C)=O)cc2)s1,test_scaffolds
CCCc1nnc(NC(=O)C2CCCN2C(C)=O)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(C(N)=O)cc2)s1,test_scaffolds
Cc1ccccc1C(=O)Nc1nnc(C(C)(C)C)s1,test_scaffolds
CC(Cc1ccsc1)NC(=O)CCSc1nnnn1C,test_scaffolds
CC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
COCC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccn(CC(N)=O)n1,test_scaffolds
Cc1oc(C)c(C(=O)Nc2ccn(CC(N)=O)n2)c1C,test_scaffolds
Cc1nc(C2(NC(=O)c3ccoc3C)CCCC2)no1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(-n3cncn3)cc2)[nH]n1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Oc2ccc(NC(C)=O)cc2)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1Cl,test_scaffolds
O=C(Nc1ccc(CCN2CCOCC2)cc1)C1CC1,test_scaffolds
COc1ccccc1C(C)N(C)C(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2ccccc2C)no1,test_scaffolds
Cc1ccccc1Sc1c(C#N)c(=O)n(C)c(=O)n1C,test_scaffolds
CC(c1ccc(F)c(Cl)c1)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
O=C(NCC1CCN(c2ccc(Br)cc2)C1)NC1CC1,test_scaffolds
CC(C)CNC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1ccccc1OCCNC(=O)NC1CCCC1,test_scaffolds
CC(COc1ccc(F)cc1)NC(=O)NC1CCCC1,test_scaffolds
CC(NC(=O)NCc1cccc(F)c1)c1ccccc1,test_scaffolds
CCCCNC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1ccc(C(C)NC(=O)NCc2nc(C)cs2)cc1,test_scaffolds
Cc1ccc(O)c(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
Cc1ccc(O)c(NC(=O)CCCNC(=O)C2CC2)c1,test_scaffolds
COCCCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,test_scaffolds
CC(C)c1nc(Cc2nc3ccccc3c(=O)[nH]2)cs1,test_scaffolds
CCOCc1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
N#Cc1cc(N)ccc1S(=O)(=O)N1CCCC1CO,test_scaffolds
Cc1ccc(N)c(C)c1S(=O)(=O)N1CCCC1CO,test_scaffolds
O=C(CSc1nncn1-c1cccc(Cl)c1)Oc1ccccc1,test_scaffolds
NC(=O)COc1cccc(C(=O)Oc2cccc(Cl)c2)c1,test_scaffolds
O=C(CCC(=O)Oc1ccc(Cl)cc1Cl)Nc1nccs1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Oc2ccccc2OC)c1,test_scaffolds
COc1ccccc1OC(=O)CN(C)c1ncnc2[nH]cnc12,test_scaffolds
COc1ccccc1OC(=O)CCC(=O)Nc1nccs1,test_scaffolds
COc1ccccc1OC(=O)Cc1c(C)nc(C)[nH]c1=O,test_scaffolds
NC(=O)COc1cccc(C(=O)Oc2cccc(F)c2)c1,test_scaffolds
O=C(Nc1cccc2ccccc12)N1CCCC1CO,test_scaffolds
Cc1ccc(C(C)C)c(OC(=O)C(C)Sc2nncn2C)c1,test_scaffolds
Cc1ccc(C(C)C)c(OC(=O)CCC(=O)Nc2nccs2)c1,test_scaffolds
Cc1cc(OC(=O)CCC(=O)Nc2nccs2)ccc1C(C)C,test_scaffolds
O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCCC1CO,test_scaffolds
Cc1nc(C)c(CC(=O)Oc2ccc(C(C)(C)C)cc2)c(=O)[nH]1,test_scaffolds
CC(C)(C)c1ccc(OC(=O)CCC(=O)Nc2nccs2)cc1,test_scaffolds
CCC(C)(C)c1ccc(OC(=O)Cc2c(C)nc(C)[nH]c2=O)cc1,test_scaffolds
O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCCC1CO,test_scaffolds
O=S(=O)(c1ccccc1OC(F)(F)F)N1CCCC1CO,test_scaffolds
CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCC2CO)c1,test_scaffolds
Cc1ccc(C)c(OC(=O)Cc2c(C)nc(C)[nH]c2=O)c1,test_scaffolds
Cc1ccc(C)c(OC(=O)CCC(=O)Nc2nccs2)c1,test_scaffolds
Cc1ccc(OC(=O)c2cccc(OCC(N)=O)c2)cc1C,test_scaffolds
Cc1ccc(OC(=O)CCC(=O)Nc2nccs2)cc1C,test_scaffolds
Cc1cc(C)cc(OC(=O)c2cccc(OCC(N)=O)c2)c1,test_scaffolds
Cc1cc(C)cc(OC(=O)Cc2c(C)nc(C)[nH]c2=O)c1,test_scaffolds
Cc1cc(C)cc(OC(=O)CCC(=O)Nc2nccs2)c1,test_scaffolds
CCC(=O)c1cccc(S(=O)(=O)N2CCCC2CO)c1,test_scaffolds
CCc1ccccc1OC(=O)Cc1c(C)nc(C)[nH]c1=O,test_scaffolds
CCc1ccccc1OC(=O)Cc1csc(N2CCNC2=O)n1,test_scaffolds
COc1cccc(OC(=O)CCC(=O)Nc2nccs2)c1,test_scaffolds
CCOc1ccc(OC(=O)Cc2c(C)nc(C)[nH]c2=O)cc1,test_scaffolds
Cc1nc(C)c(CC(=O)Oc2cc(Cl)ccc2Cl)c(=O)[nH]1,test_scaffolds
O=C(CCC(=O)Oc1cc(Cl)ccc1Cl)Nc1nccs1,test_scaffolds
CCCOc1ccc(OC(=O)Cc2c(C)nc(C)[nH]c2=O)cc1,test_scaffolds
CCc1cccc(OC(=O)c2cccc(OCC(N)=O)c2)c1,test_scaffolds
CCc1cccc(OC(=O)Cc2c(C)nc(C)[nH]c2=O)c1,test_scaffolds
CCOc1ccc(OC(=O)CN(C)c2ncnc3[nH]cnc23)cc1,test_scaffolds
CC(=O)Nc1ccc(SC(C)C(=O)OCC2CC2)cc1,test_scaffolds
O=C(NCCC(=O)OCC1CC1)Nc1ccc(Br)cc1,test_scaffolds
Cc1cccc(C2CCCN2C(=O)Nc2nccs2)c1,test_scaffolds
CCc1nc(CSc2nc3nc(C)cc(C)n3n2)no1,test_scaffolds
COc1ccc2nc(SCc3nccn3C)[nH]c2c1,test_scaffolds
Cn1nc(C(C)(C)C)cc1NC(=O)CSc1nncs1,test_scaffolds
Cc1ccccc1CN(C)C(=O)Cc1cccc(O)c1,test_scaffolds
O=S(=O)(NCCSc1ccc(O)cc1)c1ccccc1,test_scaffolds
C=CCn1nnnc1SCc1nc2ccsc2c(=O)[nH]1,test_scaffolds
C=CCn1nnnc1SCC(=O)NCc1ccco1,test_scaffolds
Cc1nc(C)c(CC(=O)Oc2ccc(C(C)(C)C)cc2C)c(=O)[nH]1,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cccc(OCC)c1)n2C,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C)c(C)c1)n2C,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(F)ccc1F)n2C,test_scaffolds
CCc1cc(OC(=O)Cc2c(C)nc(C)[nH]c2=O)ccc1Cl,test_scaffolds
CCc1cc(OC(=O)CCC(=O)Nc2nccs2)ccc1Cl,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1cc(F)ccc1F)n2CC,test_scaffolds
CC(NC(=O)c1ccoc1)C(=O)Oc1ccc2c(c1)CCC2,test_scaffolds
COc1ccc(NC(=O)c2sccc2C(C)C)cn1,test_scaffolds
CCc1nnc(NC(=O)c2sccc2C(C)C)s1,test_scaffolds
COCCOc1cccc(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
CCc1ccsc1C(=O)Nc1nnc(C)s1,test_scaffolds
COCCOc1ncccc1C(=O)N=c1sccn1C,test_scaffolds
CN(C)S(=O)(=O)c1ccc2nc(-c3ccccn3)[nH]c2c1,test_scaffolds
CN(Cc1cccc(Cl)c1)C(=O)Cc1cccc(O)c1,test_scaffolds
CCN(C(C)=O)c1nc(-c2nc3cc(C)ccc3n2C)cs1,test_scaffolds
Cc1cccc(OC(=O)c2cccc(OCC(N)=O)c2)c1C,test_scaffolds
Cc1nc(C)c(CC(=O)Oc2cccc(C)c2C)c(=O)[nH]1,test_scaffolds
Cc1cccc(OC(=O)CCC(=O)Nc2nccs2)c1C,test_scaffolds
Cc1nc(C)c(CC(=O)Oc2cccc(C(C)(C)C)c2)c(=O)[nH]1,test_scaffolds
CC(C)(C)c1cccc(OC(=O)CCC(=O)Nc2nccs2)c1,test_scaffolds
CN(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(O)c1,test_scaffolds
CC(=O)c1cccc(OC(=O)CCC(=O)Nc2nccs2)c1,test_scaffolds
COc1cc(C)ccc1OC(=O)Cc1c(C)nc(C)[nH]c1=O,test_scaffolds
COc1cc(C)ccc1OC(=O)CCC(=O)Nc1nccs1,test_scaffolds
COCCc1ccc(OC(=O)Cc2c(C)nc(C)[nH]c2=O)cc1,test_scaffolds
CC=Cc1ccc(OC(=O)C(C)Sc2nncn2C)c(OC)c1,test_scaffolds
Cc1cc(C)c(C)c(OC(=O)Cc2c(C)nc(C)[nH]c2=O)c1,test_scaffolds
Cc1cc(C)c(C)c(OC(=O)CCC(=O)Nc2nccs2)c1,test_scaffolds
Cc1ccc(OC(=O)c2cccc(OCC(N)=O)c2)c(C)c1,test_scaffolds
Cc1ccc(OC(=O)Cc2c(C)nc(C)[nH]c2=O)c(C)c1,test_scaffolds
Cc1nc(C)c(CC(=O)Oc2ccc(C(C)C)cc2)c(=O)[nH]1,test_scaffolds
CC(C)c1ccc(OC(=O)CCC(=O)Nc2nccs2)cc1,test_scaffolds
C=CCc1ccccc1OC(=O)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
C=CCc1ccccc1OC(=O)c1cc(S(C)(=O)=O)ccc1C,test_scaffolds
C=CCc1ccccc1OC(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
C=CCc1ccccc1OC(=O)c1ccc(C(N)=O)cc1,test_scaffolds
C=CCc1ccccc1OC(=O)c1ccc(CNC(N)=O)cc1,test_scaffolds
C=CCc1ccccc1OC(=O)CCn1c(=O)oc2ccccc21,test_scaffolds
C=CCc1ccccc1OC(=O)Cc1csc(N2CCNC2=O)n1,test_scaffolds
O=C(CCC(=O)Oc1ccc(C(F)(F)F)cc1)Nc1nccs1,test_scaffolds
NC(=O)COc1cccc(C(=O)Oc2ccc(C(F)(F)F)cc2)c1,test_scaffolds
CC(C)c1cc(C(=O)Oc2cccc(N3CCCC3=O)c2)n[nH]1,test_scaffolds
CC(=O)Nc1cc(NC(=O)CCCc2ccccc2)ccc1C,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccc(C)c(NC(C)=O)c2)cc1,test_scaffolds
O=C(CCSc1ccc(Br)cc1)NCc1ccco1,test_scaffolds
O=C(c1cc(=O)c2ccccc2[nH]1)N1CCCCC1,test_scaffolds
Cc1n[nH]c(C(=O)N2CCCCC2)c1Br,test_scaffolds
CCC1CCCCN1C(=O)c1ccc(S(N)(=O)=O)o1,test_scaffolds
CCC1CCCCN1C(=O)c1cc(F)cc2[nH]cnc12,test_scaffolds
CCC1CCCCN1C(=O)c1[nH]nc(C)c1Br,test_scaffolds
Cc1n[nH]c(C(=O)N2CCOCC2)c1Br,test_scaffolds
Cc1n[nH]c(C(=O)NCc2cccnc2)c1Br,test_scaffolds
O=C(Nc1cccnc1)c1c[nH]cc1-c1ccccc1,test_scaffolds
CC(C)c1ccsc1C(=O)NCCc1ccccn1,test_scaffolds
CCSc1cc(C(=O)NCCc2ccccn2)ccn1,test_scaffolds
CCc1ccsc1C(=O)NCCc1ccccn1,test_scaffolds
NC(=O)c1ccccc1Sc1ccc(Br)cn1,test_scaffolds
NC(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O,test_scaffolds
COC(=O)NCC(=O)Nc1cccc2ncccc12,test_scaffolds
Cc1ccc(CN(C)C(=O)c2[nH]nc(C)c2Br)o1,test_scaffolds
Cc1n[nH]c(C(=O)N(C)Cc2ccco2)c1Br,test_scaffolds
CCSc1cc(C(=O)NC(C)c2cccs2)ccn1,test_scaffolds
Cc1n[nH]c(C(=O)NCc2nnc3ccccn23)c1Br,test_scaffolds
COc1ccc(OCCN(C)C(=O)c2cn[nH]n2)cc1,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)c3cn[nH]n3)ccc21,test_scaffolds
Cc1n[nH]c(C(=O)N(Cc2ccccn2)C2CC2)c1Br,test_scaffolds
Cc1c(C(=O)Nc2ccncc2)oc2c(C)cccc12,test_scaffolds
CC1CCc2nc(NC(=O)c3cn[nH]n3)sc2C1,test_scaffolds
COC(=O)NCC(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
CN(C)c1nc2sc(C(=O)Nc3nccs3)cc2s1,test_scaffolds
Cc1n[nH]c(C(=O)Nc2nccs2)c1Br,test_scaffolds
COC(=O)N(C)CC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
COC(=O)NCC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
Cc1ccccc1OCCN(C)C(=O)c1cn[nH]n1,test_scaffolds
Cc1cccc(OCCN(C)C(=O)c2cn[nH]n2)c1,test_scaffolds
O=C(NC1CCSc2ccc(F)cc21)c1cnn[nH]1,test_scaffolds
CC(NC(=O)c1cnn[nH]1)c1nnc2ccccn12,test_scaffolds
O=C(c1c[nH]nn1)N1CCN(CC(F)(F)F)CC1,test_scaffolds
Cc1n[nH]c(C(=O)N2CCOC(C)C2)c1Br,test_scaffolds
COC(=O)NCC(=O)Nc1cnc2ccccc2c1,test_scaffolds
CC(NC(=O)c1cnn[nH]1)c1ccc2c(c1)OCO2,test_scaffolds
CN(CC(=O)Nc1ccccn1)c1ccc(Cl)cn1,test_scaffolds
CN(C(=O)c1cc(=O)c2ccccc2[nH]1)C1CCCC1,test_scaffolds
COC(=O)NCC(=O)Nc1ccc(C)c2ncccc12,test_scaffolds
Cc1cc(C(=O)NCC2CC2)ccc1N1CCNC1=O,test_scaffolds
Cc1ncc(-c2ccc(NC(=O)c3cn[nH]n3)cc2)o1,test_scaffolds
COC(=O)C1(NC(=O)c2cnns2)CCCCCC1,test_scaffolds
CC1CCc2nc3ccccc3c(C(=O)N(C)C)c2C1,test_scaffolds
CN(C)C(=O)c1ccccc1Sc1ccc(Br)cn1,test_scaffolds
CNC(=O)c1ccccc1Sc1ccc(Br)cn1,test_scaffolds
O=C(NCCCOCc1ccccc1)c1c[nH]nn1,test_scaffolds
COc1ncccc1CNC(=O)c1[nH]nc(C)c1Br,test_scaffolds
COC(=O)NCC(=O)N1CCN(C2CCCC2)CC1,test_scaffolds
CCN(Cc1ccco1)C(=O)c1[nH]nc(C)c1Br,test_scaffolds
CC(C)Sc1ccccc1C(=O)NCc1ccnn1C,test_scaffolds
CC(C)c1ccsc1C(=O)NCc1ccnn1C,test_scaffolds
CCSc1cc(C(=O)NC2CCCC(C)C2)ccn1,test_scaffolds
O=C(Nc1ccc2oc(C3CC3)nc2c1)c1cn[nH]n1,test_scaffolds
Cn1cc(NC(=O)CCc2cc(F)ccc2F)cn1,test_scaffolds
N#CCn1cc(C(=O)NCC2CCC2)c2ccccc21,test_scaffolds
Cc1n[nH]c(C(=O)NC(C)Cn2cccn2)c1Br,test_scaffolds
O=C(NC1CCSc2ccccc21)c1cnn[nH]1,test_scaffolds
CC(C)n1cccc1C(=O)N(C)Cc1ccccc1Br,test_scaffolds
CN(Cc1ccccc1Br)C(=O)Cc1cccc(O)c1,test_scaffolds
CCc1nc2cc(NC(=O)CCC(=O)OC)ccc2o1,test_scaffolds
Cc1c(NC(=O)c2cnns2)cccc1S(N)(=O)=O,test_scaffolds
COC(=O)CCC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
CC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)C1,test_scaffolds
Cn1c(N2CCCC(O)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)CC1,test_scaffolds
Cn1c(N2CCC(O)CC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CN(CC1CC1)c1nc2c(c(=O)[nH]c(=O)n2C)n1C,test_scaffolds
COc1ccnc(Nc2cccc(N3CCCC3)c2)n1,test_scaffolds
CCOc1ccccc1CNc1nn2cc(C)nc2s1,test_scaffolds
COCCNC(=O)CCNc1nc2ccccc2o1,test_scaffolds
Cc1cc(NCCC(=O)NC2CCCC2)nc(C)n1,test_scaffolds
Cc1cc(C)nc(NCCC(=O)NC2CCCC2)n1,test_scaffolds
COc1ccnc(NCCC(=O)NC2CCCC2)n1,test_scaffolds
Cc1cn2nc(NCCC(=O)NC3CCCC3)sc2n1,test_scaffolds
O=C(CCNc1ncnc2sccc12)NC1CCCC1,test_scaffolds
COc1ccnc(NCc2ccc(C(C)O)cc2)n1,test_scaffolds
Cc1cn2nc(NCc3ccc(C(C)O)cc3)sc2n1,test_scaffolds
COc1ccnc(NCc2ccc(CO)c(F)c2)n1,test_scaffolds
Cc1cn2nc(NCc3ccc(CO)c(F)c3)sc2n1,test_scaffolds
OC1Cc2ccccc2C1Nc1nc2ccccc2s1,test_scaffolds
c1ccc2c(c1)CCCN2Cc1noc(C2CC2)n1,test_scaffolds
Cc1ccc2c(c1)CCCN2Cc1noc(C2CC2)n1,test_scaffolds
Clc1ccc2c(c1)CCCN2Cc1noc(C2CC2)n1,test_scaffolds
Fc1ccc2c(c1)CCCN2Cc1noc(C2CC2)n1,test_scaffolds
Fc1ccc2c(c1)N(Cc1noc(C3CC3)n1)CCC2,test_scaffolds
Brc1ccc2c(c1)CCCN2Cc1noc(C2CC2)n1,test_scaffolds
CC(=O)c1ccc(OS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
O=S(=O)(Oc1ccc(Br)cc1)c1cn[nH]c1,test_scaffolds
O=S(=O)(Oc1ccccc1Cl)c1cn[nH]c1,test_scaffolds
O=S(=O)(Oc1ccc(Cl)cc1)c1cn[nH]c1,test_scaffolds
O=S(=O)(Oc1c(Cl)cc(Cl)cc1Cl)c1cn[nH]c1,test_scaffolds
O=S(=O)(Oc1cccc(Br)c1)c1cn[nH]c1,test_scaffolds
O=S(=O)(Oc1cccc(Cl)c1)c1cn[nH]c1,test_scaffolds
O=S(=O)(Oc1ccc(Cl)cc1Cl)c1cn[nH]c1,test_scaffolds
COc1ccc(OS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
Cc1ccc(C(C)C)c(OS(=O)(=O)c2cn[nH]c2)c1,test_scaffolds
Cc1cc(OS(=O)(=O)c2cn[nH]c2)ccc1C(C)C,test_scaffolds
COC(=O)c1ccc(OS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
COc1ccc(C(C)=O)c(OS(=O)(=O)c2cn[nH]c2)c1,test_scaffolds
CC(C)(C)c1ccc(OS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
O=S(=O)(Oc1ccc(F)cc1Cl)c1cn[nH]c1,test_scaffolds
O=S(=O)(Oc1ccc(F)c(Cl)c1)c1cn[nH]c1,test_scaffolds
O=S(=O)(Oc1ccc(Cl)c(Cl)c1)c1cn[nH]c1,test_scaffolds
Cc1ccc(C)c(OS(=O)(=O)c2cn[nH]c2)c1,test_scaffolds
Cc1ccc(OS(=O)(=O)c2cn[nH]c2)cc1C,test_scaffolds
Cc1cc(C)cc(OS(=O)(=O)c2cn[nH]c2)c1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2cccc(O)c2)cc1,test_scaffolds
Cc1cc(OC(=O)CCC(=O)Nc2nccs2)cc(C)c1Cl,test_scaffolds
O=S(=O)(Oc1cccc(Cl)c1Cl)c1cn[nH]c1,test_scaffolds
Cc1cc(Cl)ccc1OS(=O)(=O)c1cn[nH]c1,test_scaffolds
Cc1cc(OS(=O)(=O)c2cn[nH]c2)ccc1Cl,test_scaffolds
O=S(=O)(Oc1ccc(Br)cc1Cl)c1cn[nH]c1,test_scaffolds
Cc1ccc(C)c(OS(=O)(=O)c2cn[nH]c2)c1C,test_scaffolds
O=S(=O)(Oc1cc(Cl)c(Cl)cc1Cl)c1cn[nH]c1,test_scaffolds
Cc1cc(OS(=O)(=O)c2cn[nH]c2)cc(C(C)C)c1,test_scaffolds
CCOc1ccc(OS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
O=S(=O)(Oc1cc(Cl)ccc1Cl)c1cn[nH]c1,test_scaffolds
CC(=O)c1cc(Br)ccc1OS(=O)(=O)c1cn[nH]c1,test_scaffolds
Cc1cc(C)c(OS(=O)(=O)c2cn[nH]c2)c(C)c1,test_scaffolds
CCCOc1ccc(OS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
Cc1cc(C(C)(C)C)ccc1OS(=O)(=O)c1cn[nH]c1,test_scaffolds
CCc1cc(OS(=O)(=O)c2cn[nH]c2)ccc1Cl,test_scaffolds
CCC(C)c1ccc(OS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
CC(=O)c1cc(C)ccc1OS(=O)(=O)c1cn[nH]c1,test_scaffolds
CC(C)(C)c1cccc(OS(=O)(=O)c2cn[nH]c2)c1,test_scaffolds
CCOC(=O)c1ccc(OS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
O=S(=O)(Oc1ccc(Cl)cc1Br)c1cn[nH]c1,test_scaffolds
O=S(=O)(Oc1ccc(F)cc1Br)c1cn[nH]c1,test_scaffolds
COc1cc(C)ccc1OS(=O)(=O)c1cn[nH]c1,test_scaffolds
CCOC(=O)c1ccccc1OS(=O)(=O)c1cn[nH]c1,test_scaffolds
Cc1cc(OS(=O)(=O)c2cn[nH]c2)c(C(C)C)cc1Cl,test_scaffolds
O=S(=O)(Oc1ccc(Br)cc1F)c1cn[nH]c1,test_scaffolds
COc1cc(C(C)=O)ccc1OS(=O)(=O)c1cn[nH]c1,test_scaffolds
CC=Cc1ccc(OS(=O)(=O)c2cn[nH]c2)c(OC)c1,test_scaffolds
CC(=O)Nc1cccc(OS(=O)(=O)c2cn[nH]c2)c1,test_scaffolds
COc1cc(C#N)ccc1OS(=O)(=O)c1cn[nH]c1,test_scaffolds
Cc1cc(C)c(C)c(OS(=O)(=O)c2cn[nH]c2)c1,test_scaffolds
Cc1ccc(OS(=O)(=O)c2cn[nH]c2)c(C)c1,test_scaffolds
O=S(=O)(Oc1ccccc1Br)c1cn[nH]c1,test_scaffolds
CC(C)c1ccc(OS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
C=CCc1ccccc1OS(=O)(=O)c1cn[nH]c1,test_scaffolds
C=CCc1ccc(OS(=O)(=O)c2cn[nH]c2)c(OC)c1,test_scaffolds
COC(=O)c1ccc(OS(=O)(=O)c2cn[nH]c2)c(Cl)c1,test_scaffolds
N#CCc1ccc(OS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
CC(C)c1cccc(OS(=O)(=O)c2cn[nH]c2)c1,test_scaffolds
Cc1ccc(OS(=O)(=O)c2cn[nH]c2)c(Br)c1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
Cc1cc(Cl)c(C(C)C)cc1OS(=O)(=O)c1cn[nH]c1,test_scaffolds
CS(=O)(=O)c1ccc(OS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
CC(C)S(=O)(=O)NCC(c1cccs1)N1CCOCC1,test_scaffolds
CCS(=O)(=O)NCC(c1cccs1)N1CCOCC1,test_scaffolds
CS(=O)(=O)NCC(c1cccs1)N1CCOCC1,test_scaffolds
N#Cc1ccc(OS(=O)(=O)c2cn[nH]c2)c(Cl)c1,test_scaffolds
Cc1cc(CN2CCN(S(=O)(=O)C(C)C)CC2)on1,test_scaffolds
CC(=O)c1ccc(C)cc1OS(=O)(=O)c1cn[nH]c1,test_scaffolds
Cc1ccc(C(N)=O)c(OS(=O)(=O)c2cn[nH]c2)c1,test_scaffolds
O=S(=O)(Oc1ccccc1C(F)(F)F)c1cn[nH]c1,test_scaffolds
Cc1csc(CNS(=O)(=O)c2c(C)nn(C)c2C)n1,test_scaffolds
O=C1CCCCCN1CCCNS(=O)(=O)c1cn[nH]c1,test_scaffolds
CC(C)S(=O)(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCCCS(=O)(=O)NCCc1cccc2cccnc12,test_scaffolds
CC(C)S(=O)(=O)NCCc1cccc2cccnc12,test_scaffolds
CCS(=O)(=O)NCCc1cccc2cccnc12,test_scaffolds
CC(C)S(=O)(=O)NC1CCN(C(=O)C2CC2)CC1,test_scaffolds
CC(C)S(=O)(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CNC(=O)c1cccc(OS(=O)(=O)c2cn[nH]c2)c1,test_scaffolds
NC(=O)c1cccc(OS(=O)(=O)c2cn[nH]c2)c1,test_scaffolds
CN(C)C(=O)c1ccc(OS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
CNC(=O)c1ccc(OS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
CN(C)C(=O)c1cccc(OS(=O)(=O)c2cn[nH]c2)c1,test_scaffolds
CS(=O)(=O)Nc1ccc(OS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
CCCCS(=O)(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CCS(=O)(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
O=S(=O)(NCCCC1CCCCC1)c1cn[nH]c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)CCn2cncn2)ccc1C,test_scaffolds
CNC(=O)c1ccccc1OS(=O)(=O)c1cn[nH]c1,test_scaffolds
O=S(=O)(NCCCn1cncn1)c1cn[nH]c1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)NCCCn1cncn1,test_scaffolds
CS(=O)(=O)Nc1cccc(OS(=O)(=O)c2cn[nH]c2)c1,test_scaffolds
O=S(=O)(c1cn[nH]c1)N1CCC1c1ccccc1,test_scaffolds
Cc1cc(OS(=O)(=O)c2cn[nH]c2)cc(C)c1Cl,test_scaffolds
COC(=O)c1ccc(C)c(OS(=O)(=O)c2cn[nH]c2)c1,test_scaffolds
CC(C)S(=O)(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CCS(=O)(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CC(C)Oc1ccc(CNS(=O)(=O)c2cn[nH]c2)cn1,test_scaffolds
CS(=O)(=O)c1cccc(OS(=O)(=O)c2cn[nH]c2)c1,test_scaffolds
Cc1ccc(CNS(=O)(=O)c2cn[nH]c2)cn1,test_scaffolds
Cc1ccc(CNS(=O)(=O)c2c(C)nn(C)c2C)cn1,test_scaffolds
COC(=O)Nc1ccc(OS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
COC(=O)Nc1cccc(OS(=O)(=O)c2cn[nH]c2)c1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCOC3CCCCC32)c(C)s1,test_scaffolds
CC(C)S(=O)(=O)NCc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
COC(=O)c1cc(Cl)ccc1OS(=O)(=O)c1cn[nH]c1,test_scaffolds
CCCCS(=O)(=O)NCc1ccsc1-n1cccc1,test_scaffolds
CC(C)S(=O)(=O)NCc1ccsc1-n1cccc1,test_scaffolds
CCS(=O)(=O)NCc1ccsc1-n1cccc1,test_scaffolds
CN(C)S(=O)(=O)NCc1ccsc1-n1cccc1,test_scaffolds
Cc1occc1C(=O)N1CCN(S(=O)(=O)C(C)C)CC1,test_scaffolds
COc1ccc(CCCNS(=O)(=O)c2cn[nH]c2)cc1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)N(C)CC1CCCCO1,test_scaffolds
Cc1sc(CNS(=O)(=O)C(C)C)nc1-c1ccccc1,test_scaffolds
CCS(=O)(=O)NCc1nc(-c2ccccc2)c(C)s1,test_scaffolds
CCS(=O)(=O)NCC1(c2ccccc2OC)CCCC1,test_scaffolds
CCc1ccc(S(=O)(=O)NCc2cnn(C)c2)s1,test_scaffolds
Cn1cc(CNS(=O)(=O)c2ccc3c(c2)CCO3)cn1,test_scaffolds
Cc1ccc(S(=O)(=O)NCc2cnn(C)c2)s1,test_scaffolds
NC(=O)Cn1cc(NC(=O)Nc2ccccc2Cl)cn1,test_scaffolds
O=C(Nc1cccnc1)N1CCCC1c1ccc[nH]1,test_scaffolds
Cc1cc(NC(=O)Nc2ccc(=O)n(C)c2)n(C)n1,test_scaffolds
O=C(NCc1ccsc1-n1cccc1)OCC(F)(F)F,test_scaffolds
Cc1noc(C2CCCN(C(=O)Nc3nncs3)C2)n1,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1ccccc1Cl,test_scaffolds
O=C(Nc1nncs1)N1CCCC1c1ccc(O)cc1,test_scaffolds
O=C(Nc1nccs1)N1CCCC1c1ccc(O)cc1,test_scaffolds
Cc1cc(NC(=O)NCCC(=O)NC2CCCC2)no1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccc(OC)nc1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cccnc1OC,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cccc(Cl)c1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccc(F)cc1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccc(C)cc1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccc(F)cc1F,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccccc1F,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccc(C#N)cc1,test_scaffolds
O=C(Nc1nncs1)NC1c2ccccc2CC1O,test_scaffolds
Cc1nnc(NC(=O)NC2c3ccccc3CC2O)s1,test_scaffolds
O=C1CN(C(=O)NCc2ccc(F)cc2)CCN1,test_scaffolds
COc1ccccc1CNC(=O)N1CCNC(=O)C1,test_scaffolds
O=C1CN(C(=O)Nc2ccc3c(c2)OCO3)CCN1,test_scaffolds
Cc1n[nH]c(C(=O)NC2CCCc3ccccc32)c1Br,test_scaffolds
CCc1ccsc1C(=O)Nc1ccc(OC)nc1,test_scaffolds
CN(CC(=O)NC1CCCCC1)C(=O)c1ccsc1,test_scaffolds
COC(=O)C1CCN(C(=O)c2[nH]nc(C)c2Br)CC1,test_scaffolds
CC1CCCCN1C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
Cc1n[nH]c(C(=O)N2CCCCC2C)c1Br,test_scaffolds
CCSc1cc(C(=O)NC2CCCCC2C)ccn1,test_scaffolds
CC1CCC(NC(=O)CN(C)C(=O)c2ccsc2)CC1,test_scaffolds
CN(CC(=O)NCc1cccs1)C(=O)c1ccsc1,test_scaffolds
Cc1n[nH]c(C(=O)N2CCC(C(N)=O)CC2)c1Br,test_scaffolds
COC(=O)NCC(=O)Nc1ccc2ccccc2n1,test_scaffolds
CCc1ccsc1C(=O)NCCC(=O)N1CCCC1,test_scaffolds
Cc1n[nH]c(C(=O)NCCC(=O)N2CCCC2)c1Br,test_scaffolds
Cc1n[nH]c(C(=O)NC(C)c2cccnc2)c1Br,test_scaffolds
COCCOc1ncccc1C(=O)Nc1ccn(C)n1,test_scaffolds
CN(C)c1nc2sc(C(=O)Nc3ccn(C)n3)cc2s1,test_scaffolds
CCC(C)NC(=O)c1ccc(CNC(=O)Cc2ccc(C)cc2)cc1,test_scaffolds
Cc1cc(NC(=O)Cn2ccc3ccc(Cl)cc32)no1,test_scaffolds
O=C(Nc1ccncc1)c1ccnc(-n2cncn2)c1,test_scaffolds
COC(=O)NCC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
COC1CCN(C(=O)c2[nH]nc(C)c2Br)CC1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2[nH]nc(C)c2Br)C1,test_scaffolds
Cc1csc(CNC(=O)c2[nH]nc(C)c2Br)n1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2[nH]nc(C)c2Br)o1,test_scaffolds
COC(=O)NCC(=O)Nc1cccc2cccnc12,test_scaffolds
CCc1ccsc1C(=O)Nc1ccc(N(C)C)nc1,test_scaffolds
COCCOc1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
CCN(CC)c1ccc(C(=O)Nc2nncs2)c(O)c1,test_scaffolds
CC(C)c1ccsc1C(=O)Nc1nncs1,test_scaffolds
CCC(=O)Nc1ccc(O)c(C(=O)Nc2nncs2)c1,test_scaffolds
COCCOc1ccccc1C(=O)Nc1nncs1,test_scaffolds
CCc1nnc(NC(=O)c2sccc2CC)s1,test_scaffolds
Cc1nnc(NC(=O)c2sccc2C(C)C)s1,test_scaffolds
COCCOc1ccccc1C(=O)Nc1nnc(C)s1,test_scaffolds
COC(=O)NCC(=O)NC1CCN(C(=O)C2CC2)CC1,test_scaffolds
CCC1CN(C(=O)c2[nH]nc(C)c2Br)CCO1,test_scaffolds
CC(C)c1nnc(NC(=O)c2sccc2C(C)C)s1,test_scaffolds
Cc1occc1CN(C)c1ccc(F)cc1C(C)O,test_scaffolds
Cc1occc1CN(C)c1cccc(F)c1C(C)O,test_scaffolds
CN(CC(=O)NCCC1CCCC1)C(=O)c1ccsc1,test_scaffolds
Cc1csc(CCNC(=O)c2[nH]nc(C)c2Br)n1,test_scaffolds
COCCN(Cc1ccco1)C(=O)c1[nH]nc(C)c1Br,test_scaffolds
CCNC(=O)C1CCN(C(=O)c2[nH]nc(C)c2Br)CC1,test_scaffolds
CCc1ccsc1C(=O)Nc1nc(C2CC2)cs1,test_scaffolds
CC(C)c1ccsc1C(=O)Nc1nc(C2CC2)cs1,test_scaffolds
Cc1n[nH]c(C(=O)NCc2ccnn2C)c1Br,test_scaffolds
Cc1c(C(=O)Nc2nc[nH]n2)oc2c(C)cccc12,test_scaffolds
CC1COCCN1C(=O)c1c[nH]c2ccccc2c1=O,test_scaffolds
Cc1n[nH]c(C(=O)N2CCOCC2C)c1Br,test_scaffolds
CCSc1cc(C(=O)NCc2ccc(CC)s2)ccn1,test_scaffolds
O=C(CCc1cc(F)ccc1F)Nc1c[nH]ccc1=O,test_scaffolds
Cc1ccc(CNC(=O)c2[nH]nc(C)c2Br)cn1,test_scaffolds
Cc1n[nH]c(C(=O)NC2=NC(=O)N(C)CC2)c1Br,test_scaffolds
CC(NC(=O)NCc1ccnc(OC2CCCC2)c1)C1CCCO1,test_scaffolds
Cc1n[nH]c(C(=O)N2CCC(CC(N)=O)CC2)c1Br,test_scaffolds
CCc1ccsc1C(=O)NCc1nnc2n1CCCC2,test_scaffolds
Cc1ccc(CN(C(=O)c2[nH]nc(C)c2Br)C2CC2)o1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(N3CCCC3)c2)on1,test_scaffolds
CCc1nc2cc(NC(=O)CNC(=O)OC)ccc2o1,test_scaffolds
Cc1occc1C(=O)Nc1nc(-c2ccccc2)ns1,test_scaffolds
CCC1CCN(C(=O)c2[nH]nc(C)c2Br)CC1,test_scaffolds
CC(C)(C)C(=O)NCc1ccsc1-n1cccc1,test_scaffolds
COCC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
O=C(NCc1ccsc1-n1cccc1)C1CCCO1,test_scaffolds
Cc1ccoc1C(=O)Nc1ccc2oc(=O)ccc2c1,test_scaffolds
CCOC1CCN(C(=O)c2[nH]nc(C)c2Br)CC1,test_scaffolds
CNS(=O)(=O)c1ccc(C(C)NC(=O)C2CC2)cc1,test_scaffolds
CCOc1ccccc1CNC(=O)c1cc(Cl)cn1C,test_scaffolds
CCOc1ccccc1CNC(=O)C1(C)CC1(Cl)Cl,test_scaffolds
Cc1cccc(OCC(C)NC(=O)c2cc(Br)c[nH]2)c1,test_scaffolds
CC(Cc1ccccc1F)NC(=O)c1nccnc1N,test_scaffolds
Cc1cnc(C(=O)NC(C)Cc2ccccc2F)cn1,test_scaffolds
COCCCOc1ccccc1NC(=O)c1cnns1,test_scaffolds
Nc1nccnc1C(=O)NCCc1c(Cl)cccc1Cl,test_scaffolds
Cc1cnc(C(=O)NCCc2c(Cl)cccc2Cl)cn1,test_scaffolds
O=C(NCCc1c(Cl)cccc1Cl)C1CCCO1,test_scaffolds
O=C(NC1CCN(c2ccccc2)CC1)c1cc[nH]n1,test_scaffolds
Cc1nc(C)c(CC(=O)NCc2cnn(C)c2)c(=O)[nH]1,test_scaffolds
COc1cccc(CC(=O)NCc2cnn(C)c2)c1,test_scaffolds
COC(=O)Cc1sc(NC(C)=O)nc1-c1ccccc1,test_scaffolds
O=C(CCNC(=O)Nc1nccs1)NC1CCCC1,test_scaffolds
COCCCOc1ccccc1NC(=O)NC1CC1,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)NC2CC2)cc1Cl,test_scaffolds
CCN(C(=O)Nc1cc(OC)c(OC)cc1Br)C1CC1,test_scaffolds
COc1cc(Br)c(NC(=O)NC2CC2)cc1OC,test_scaffolds
O=C(NCCS(=O)(=O)c1ccc(Cl)cc1)N1CCCC1,test_scaffolds
CCOc1c(Cl)cccc1NC(=O)N(CC)C1CC1,test_scaffolds
CC(C)Oc1ccc(C#N)cc1NC(=O)NC1CC1,test_scaffolds
CC(CNC(=O)NCc1ccccn1)Cn1cccn1,test_scaffolds
COCCNC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
CNC(=O)NCC1(c2ccccc2OC)CCCC1,test_scaffolds
CCNC(=O)NCC1(c2ccccc2OC)CCCC1,test_scaffolds
COc1ccc(OC)c(CCNC(=O)NC2CC2)c1,test_scaffolds
CC(C)N(Cc1cccnc1)S(=O)(=O)c1cnn(C)c1,test_scaffolds
Cc1nnc(CN(C)c2cccc3ccccc23)n1C,test_scaffolds
CN(CC(=O)NCc1ccco1)c1ccc(F)c(F)c1,test_scaffolds
CN(CCc1ccc(F)cc1)Cc1nc(N)nc(N)n1,test_scaffolds
CCn1cc(NC(=O)NC(C)c2ccc(C)s2)cn1,test_scaffolds
CCNC(=O)NCc1nc(-c2ccc(Cl)cc2)c(C)s1,test_scaffolds
O=C(NC1CC1)N1CCN(Cc2cscn2)CC1,test_scaffolds
CNC(=O)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
O=C(NCc1ccco1)NC1CCc2cc(F)ccc21,test_scaffolds
O=C(NCc1ccco1)NC1CCc2c(F)cccc21,test_scaffolds
CNC(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CC(NC(=O)CNC(=O)c1ccsc1)c1cccs1,test_scaffolds
CC(C)NC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CN(C(=O)CNC(=O)c1ccsc1)C1CCCCC1,test_scaffolds
O=C(CNC(=O)c1ccsc1)NC1CCCCC1,test_scaffolds
Cc1ccc(C)c(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
CC(=O)N1CCN(C(=O)Cn2c(C)c(C)sc2=O)CC1,test_scaffolds
CC(=O)NCCNC(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
CC1CCC(NC(=O)CNC(=O)c2ccsc2)CC1,test_scaffolds
O=C(CNC(=O)c1ccsc1)NCc1cccs1,test_scaffolds
CN(Cc1cccs1)C(=O)CNC(=O)c1ccsc1,test_scaffolds
C#CCNC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CCc1nc(CC(=O)Nc2ncccc2C)cs1,test_scaffolds
O=C(Nc1ccccn1)c1ccc(OCC2CC2)cc1,test_scaffolds
Cc1ccsc1CN(C)C(=O)CNC(=O)c1ccsc1,test_scaffolds
CC1CCC(N(C)C(=O)CNC(=O)c2ccsc2)CC1,test_scaffolds
CC(NC(=O)CNC(=O)c1ccsc1)c1cccnc1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccn(C)n2)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2O)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(Br)c2)c1C,test_scaffolds
Cc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
COc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
COc1ccccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
Cc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1C,test_scaffolds
Cc1nc(CCNC(=O)CNC(=O)c2ccsc2)cs1,test_scaffolds
O=C(Nc1nncs1)c1ccc(OCC2CC2)cc1,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)Nc2nncs2)c1,test_scaffolds
CC(C)Oc1ccc(Cl)cc1C(=O)Nc1nncs1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2F)c1C,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
CCc1nnc(NC(=O)Cn2c(C)c(C)sc2=O)s1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
Cc1nnc(NC(=O)c2ccc(OCC3CC3)cc2)s1,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(Cl)c2)c1C,test_scaffolds
CCNC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
COC(=O)CNC(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
O=C(CNC(=O)c1ccsc1)NCCC1CCCC1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(Cl)cc2Cl)c1C,test_scaffolds
CC1CCCC(NC(=O)CNC(=O)c2ccsc2)C1,test_scaffolds
CCc1nc(CC(=O)Nc2nnc3ccccn23)cs1,test_scaffolds
CCc1ccc(CNC(=O)CNC(=O)c2ccsc2)s1,test_scaffolds
O=C(CNC(=O)c1ccsc1)Nc1c[nH]ccc1=O,test_scaffolds
CCOc1ccc(Cl)c(C(=O)NCc2ccc(C)s2)n1,test_scaffolds
Cc1ccc(CNC(=O)CNC(=O)c2ccsc2)cn1,test_scaffolds
CC(c1cccs1)N(C)C(=O)CNC(=O)c1ccsc1,test_scaffolds
CCc1nc(CC(=O)NCCc2cnn(C)c2)cs1,test_scaffolds
Cc1ncc(CN(C)C(=O)Cn2c(C)c(C)sc2=O)s1,test_scaffolds
CNC(=O)C(C)NC(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
Cc1ccc(O)c(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cc(Cl)ccc2O)c1C,test_scaffolds
Cc1cc(C)cc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(Cl)cc2F)c1C,test_scaffolds
CN(CCc1ccc(F)cc1)C(=O)c1nccnc1N,test_scaffolds
Cc1ccc(C(C)NC(=O)CNC(=O)c2ccsc2)s1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2ccsc2)s1,test_scaffolds
Cc1ccc(C(C)NC(=O)COc2ccccc2F)s1,test_scaffolds
O=C(CCC1CCCC1)NCCNC(=O)c1ccoc1,test_scaffolds
CCc1nnsc1C(=O)NCCNC(=O)c1ccoc1,test_scaffolds
Cc1cc(C(=O)NCCNC(=O)c2ccoc2)on1,test_scaffolds
O=C(NCCNC(=O)c1cncc(Br)c1)c1ccoc1,test_scaffolds
CCCCC1CCC(CNC(=O)c2n[nH]c(=O)[nH]2)CC1,test_scaffolds
Cc1sc(CNC(=O)C(C)C)nc1-c1ccc(Cl)cc1,test_scaffolds
COCC(=O)NCc1nc(-c2ccc(Cl)cc2)c(C)s1,test_scaffolds
COCC(=O)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
CCCNC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CCc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
Cc1occc1CN(C)C(=O)c1cc(Br)ccc1O,test_scaffolds
Cc1occc1CN(C)C(=O)c1cccc(N(C)C)c1,test_scaffolds
Cc1occc1CN(C)C(=O)c1n[nH]c2ccccc12,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2ccoc2C)c(O)c1C,test_scaffolds
O=C(c1ccc(F)cc1)N1CCCC1c1ccccn1,test_scaffolds
Cc1ccc(C(=O)N2CCCC2c2ccccn2)s1,test_scaffolds
Cc1ccc(C(=O)N2CCCC2c2ccccn2)cc1,test_scaffolds
O=C(c1ccccc1)N1CCCC1c1ccccn1,test_scaffolds
O=C(c1cnccn1)N1CCCC1c1ccccn1,test_scaffolds
O=C(c1cccc(F)c1)N1CCCC1c1ccccn1,test_scaffolds
O=C(c1cccs1)N1CCCC1c1ccccn1,test_scaffolds
Cc1cnc(C(=O)N2CCCC2c2ccccn2)cn1,test_scaffolds
Cc1cccc(C(=O)N2CCCC2c2ccccn2)c1,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2ccccn2)sc1C,test_scaffolds
O=C(c1ccccc1F)N1CCCC1c1ccccn1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
CC(COc1ccccc1F)NC(=O)c1cc(Br)c[nH]1,test_scaffolds
O=C(NCc1ccccc1-n1ccnc1)C1CCCO1,test_scaffolds
O=C(NCc1ccccc1-n1ccnc1)c1cnns1,test_scaffolds
C=CCOc1cccc(NC(=O)c2snnc2CC)c1,test_scaffolds
C=CCOc1cccc(NC(=O)C2COCCO2)c1,test_scaffolds
CSc1ccc(CNC(=O)c2cc(C(C)=O)c[nH]2)cc1,test_scaffolds
Cc1cc(F)ccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
CC1(C)COCCN1CC(O)COc1ccc(C#N)cc1,test_scaffolds
CN(C)C(=O)CNC(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
CSc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
CC(NC(N)=O)C(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
CCc1nc(CC(=O)N2CCN(S(C)(=O)=O)CC2)cs1,test_scaffolds
CSc1ccccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
Cc1csc(CNC(=O)CCN2CCOC2=O)n1,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)c(C)c1,test_scaffolds
O=C(CC1CCCCC1)NCc1nc2ccccc2[nH]1,test_scaffolds
O=C(Cc1ccccc1Cl)NCc1nc2ccccc2[nH]1,test_scaffolds
O=C(CCc1ccco1)NCc1nc2ccccc2[nH]1,test_scaffolds
CCc1nc(CC(=O)Nc2ccc(C)cn2)cs1,test_scaffolds
CCc1nc(CC(=O)NCc2nncn2C)cs1,test_scaffolds
CC(Cn1cccn1)NC(=O)CCN1CCOC1=O,test_scaffolds
CCc1ccsc1C(=O)Nc1ccc(S(C)(=O)=O)nc1,test_scaffolds
CCc1nc(CC(=O)NCc2nncn2CC)cs1,test_scaffolds
CCc1nc(CC(=O)NC(C)c2nncn2C)cs1,test_scaffolds
CCC(=O)N1CCCC(C(=O)Nc2cc(C)ccn2)C1,test_scaffolds
CCc1nc(CC(=O)Nc2cc(C)ccn2)cs1,test_scaffolds
Cc1cccnc1NC(=O)CN(C)c1ccc(Cl)cn1,test_scaffolds
CCc1nc(CC(=O)Nc2cccc(C)n2)cs1,test_scaffolds
Cc1nc(NC(=O)c2[nH]nc(C)c2Br)sc1C,test_scaffolds
O=C(Nc1ncc(Cc2ccccc2)s1)c1cn[nH]n1,test_scaffolds
NC(=O)CN(C(=O)CCN1CCOC1=O)C1CCCC1,test_scaffolds
CCN(CC)c1nc2sc(C(=O)NCC3CC3)cc2s1,test_scaffolds
CN(C)c1nc2sc(C(=O)NCC3CC3)cc2s1,test_scaffolds
Cc1nc(CNC(=O)c2ccccc2SC(C)C)cs1,test_scaffolds
Cc1nc(CNC(=O)CN(C)c2ccc(Cl)cn2)cs1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2nncs2)c1C,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Nc2nncs2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)Nc2nncs2)ccc1F,test_scaffolds
Cc1csc(NC(=O)CCOCc2ccccc2)n1,test_scaffolds
Cc1csc(NC(=O)CCNc2ccccc2)n1,test_scaffolds
CCCc1cc(C(=O)Nc2nc(C)cs2)[nH]n1,test_scaffolds
Cc1csc(NC(=O)c2cc3sc(N(C)C)nc3s2)n1,test_scaffolds
Cc1csc(NC(=O)c2[nH]nc(C)c2Br)n1,test_scaffolds
Cc1cnc(NC(=O)CCOCc2ccccc2)s1,test_scaffolds
Cc1cnc(NC(=O)CCNc2ccccc2)s1,test_scaffolds
CCCc1cc(C(=O)Nc2ncc(C)s2)[nH]n1,test_scaffolds
Cc1cnc(NC(=O)c2cc3sc(N(C)C)nc3s2)s1,test_scaffolds
Cc1cnc(NC(=O)c2[nH]nc(C)c2Br)s1,test_scaffolds
Cc1cc(NC(=O)CNC(=O)NC2CC2)n(C)n1,test_scaffolds
CC(=O)NC1(C(=O)Nc2cc(C)nn2C)CCCCC1,test_scaffolds
Cc1cc(NC(=O)c2ccc(S(N)(=O)=O)o2)n(C)n1,test_scaffolds
Cc1n[nH]c(C(=O)Nc2nnc3ccccn23)c1Br,test_scaffolds
Cc1nc(C2(NC(=O)c3ccoc3)CCCC2)no1,test_scaffolds
O=C(Nc1cccc(N2CCCC2)c1)c1csnn1,test_scaffolds
O=C(Nc1cccc(N2CCCC2)c1)c1cnns1,test_scaffolds
CC(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
CN(CCOc1cccc(F)c1)C(=O)c1cn[nH]n1,test_scaffolds
O=C(Nc1ccc(-n2cncn2)c(F)c1)c1csnn1,test_scaffolds
Cc1n[nH]c(C(=O)N(Cc2cccnc2)C(C)C)c1Br,test_scaffolds
Cc1ccc(CN(C(=O)c2[nH]nc(C)c2Br)C(C)C)o1,test_scaffolds
CCc1nc(NC(=O)c2[nH]nc(C)c2Br)sc1C,test_scaffolds
CCC1CCc2nc(NC(=O)c3cn[nH]n3)sc2C1,test_scaffolds
Cc1sc(=O)n(CC(=O)N(C)c2ccc(F)cc2)c1C,test_scaffolds
CNC(=O)C1(NC(=O)c2c[nH]nn2)CCCCC1,test_scaffolds
COC(=O)c1cc(CNC(=O)c2cnn[nH]2)oc1C,test_scaffolds
CCSc1cc(C(=O)NCc2ccnc(C)n2)ccn1,test_scaffolds
Cc1sc(=O)n(CC(=O)NCC2COCCO2)c1C,test_scaffolds
COc1ccc(NC(=O)c2cnns2)c(C(F)(F)F)c1,test_scaffolds
CC(NC(N)=O)C(=O)NCc1ccsc1-n1cccc1,test_scaffolds
COC(=O)NCC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
COCCCC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
O=C(NCc1ccsc1-n1cccc1)c1cnns1,test_scaffolds
CC(C)(C#N)C(=O)NCc1ccsc1-n1cccc1,test_scaffolds
COc1ccccc1OCCN(C)C(=O)c1cn[nH]n1,test_scaffolds
Cc1n[nH]c(C(=O)N2CCC(OCC(C)C)CC2)c1Br,test_scaffolds
CN(CC(=O)NCC1CCCOC1)c1ccc(Cl)cn1,test_scaffolds
Cc1nc(NC(=O)c2cn[nH]n2)sc1-c1ccccn1,test_scaffolds
CC(C)(C)C(NC(=O)c1csnn1)c1cccs1,test_scaffolds
Cc1noc(C2CCCN(C(=O)c3csnn3)C2)n1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(C(N)=O)cc2)s1,test_scaffolds
Cc1nnc(NC(=O)c2cc(-c3ccco3)on2)s1,test_scaffolds
Cc1nnc(NC(=O)c2cnc3onc(C)c3c2)s1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(Br)cc2Cl)s1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(S(C)=O)cc2)s1,test_scaffolds
Cc1nnc(NC(=O)CCC(=O)Nc2nccs2)s1,test_scaffolds
Cc1nnc(NC(=O)Cn2c(C)c(C)sc2=O)s1,test_scaffolds
CC(=O)Nc1cc(C(=O)Nc2nnc(C)s2)ccc1F,test_scaffolds
CCc1nc(CC(=O)NC(C)c2sc(C)nc2C)cs1,test_scaffolds
CCc1ccsc1C(=O)Nc1nnc(CC(C)C)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2sccc2C(C)C)s1,test_scaffolds
CCc1ccsc1C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
CCc1ccsc1C(=O)Nc1ccn(CC(N)=O)n1,test_scaffolds
CC(C)c1ccsc1C(=O)Nc1ccn(CC(N)=O)n1,test_scaffolds
COC(=O)Cc1csc(NC(=O)c2cc(C)n[nH]2)n1,test_scaffolds
CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cnns2)c1,test_scaffolds
CCOc1ccccc1CNC(=O)c1cc(Cl)c[nH]1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)c2cc(Cl)c[nH]2)c1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)c2csnn2)c1,test_scaffolds
CN(CCCCNC(=O)c1csnn1)c1ccccc1,test_scaffolds
CC(CCc1ccc(Br)cc1)NC(=O)C1COCCO1,test_scaffolds
COc1cc(Br)c(NC(=O)C2COCCO2)cc1OC,test_scaffolds
COc1cc(Br)c(NC(=O)c2cnns2)cc1OC,test_scaffolds
COc1ccc(NC(C)=O)c(NC(=O)c2cnns2)c1,test_scaffolds
Cc1cc(C(=O)N(C2CC2)C(C)c2ccco2)[nH]n1,test_scaffolds
Cc1n[nH]c(C(=O)N(C2CC2)C(C)c2ccco2)c1Br,test_scaffolds
O=C(CCNC(=O)c1cnns1)NC1CCCC1,test_scaffolds
CCC(C(=O)NCc1cnn(C)c1)c1ccccc1,test_scaffolds
Cn1cc(CNC(=O)Cc2ccc(Cl)c(Cl)c2)cn1,test_scaffolds
Cn1cc(CNC(=O)CSc2ccc(Br)cc2)cn1,test_scaffolds
Cn1cc(CNC(=O)CSc2ccccc2Cl)cn1,test_scaffolds
Cc1noc2ncc(C(=O)NCc3cnn(C)c3)cc12,test_scaffolds
Cn1cc(CNC(=O)CNS(=O)(=O)c2cccs2)cn1,test_scaffolds
Cn1cc(CNC(=O)CSc2ncn[nH]2)cn1,test_scaffolds
Cn1cc(CNC(=O)CSc2ccc(Cl)cc2)cn1,test_scaffolds
Cn1cc(CNC(=O)CSc2ccc(F)cc2F)cn1,test_scaffolds
Cn1cc(CNC(=O)CSc2ccc(F)c(F)c2)cn1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NCc2cnn(C)c2)o1,test_scaffolds
COC(=O)CC(NC(=O)C1CC1C)c1cccc(Br)c1,test_scaffolds
COC(=O)CC(NC(=O)C1CC1)c1cccc(Br)c1,test_scaffolds
CC(C)Oc1ccc(C#N)cc1NC(=O)c1cnns1,test_scaffolds
CN(C(=O)c1ccco1)c1cccc2ccccc12,test_scaffolds
Cc1cc(C(=O)N(C)c2cccc3ccccc23)[nH]n1,test_scaffolds
CN1CCC(C(=O)N(C)c2ccc(F)c(F)c2)CC1=O,test_scaffolds
Cc1noc(C)c1C(=O)N(C)c1ccc(F)c(F)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2csnn2)s1,test_scaffolds
Cc1ccc(C(C)NC(=O)Cc2c(C)nn(C)c2C)s1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cc(C)sc2C)s1,test_scaffolds
O=C(Cn1cncn1)NCCNC(=O)c1ccoc1,test_scaffolds
Cc1ccc(C(=O)NCCNC(=O)c2ccoc2)cn1,test_scaffolds
CN(C)C(=O)Cc1ccccc1NC(=O)c1cnns1,test_scaffolds
CCCC1CCC(NC(=O)c2csnn2)CC1,test_scaffolds
CCCC1CCC(NC(=O)Cn2cccnc2=O)CC1,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc2c(c1)CCO2,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc(Br)cc1Cl,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc(S(C)=O)cc1,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc(N(C)C)nc1,test_scaffolds
O=C(c1ccc(Cl)cc1)N1CCCC1c1ccccn1,test_scaffolds
O=C(c1ccccc1Cl)N1CCCC1c1ccccn1,test_scaffolds
Cc1ccsc1C(=O)N1CCCC1c1ccccn1,test_scaffolds
O=C(c1cccc(Br)c1)N1CCCC1c1ccccn1,test_scaffolds
Cc1ccccc1C(=O)N1CCCC1c1ccccn1,test_scaffolds
O=C(c1cccc(Cl)c1)N1CCCC1c1ccccn1,test_scaffolds
Cc1cc(C)cc(OCCNC(=O)c2csnn2)c1,test_scaffolds
COc1c(Cl)cccc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
COc1c(Cl)cccc1NC(=O)CCn1cncn1,test_scaffolds
COc1c(Cl)cccc1NC(=O)C1COCCO1,test_scaffolds
COc1c(Cl)cccc1NC(=O)c1cnns1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)C2COCCO2)cc1,test_scaffolds
COc1ccc(NC(=O)CC(C)(C)C)c2cccnc12,test_scaffolds
COc1ccc(NC(=O)CCC(C)C)c2cccnc12,test_scaffolds
CC(COc1ccccc1F)NC(=O)c1csnn1,test_scaffolds
O=C(Cc1cccs1)NC1CCc2c(F)cccc21,test_scaffolds
Cc1ccccc1OCC(C)NC(=O)c1cc(Br)c[nH]1,test_scaffolds
Cc1ccccc1OCC(C)NC(=O)c1csnn1,test_scaffolds
CC(COc1ccc(F)cc1F)NC(=O)c1csnn1,test_scaffolds
C=CCOc1cccc(NC(=O)CCn2cncn2)c1,test_scaffolds
C=CCOc1cccc(NC(=O)c2c(C)noc2C)c1,test_scaffolds
C=CCOc1cccc(NC(=O)c2cnns2)c1,test_scaffolds
O=C(CCn1cncn1)NC1CCc2cc(Cl)ccc21,test_scaffolds
Cc1ccc(C(=O)NC(C)c2ccc(F)c(Cl)c2)n1C,test_scaffolds
CSc1ccc(CNC(=O)Cc2cccc(F)c2)cc1,test_scaffolds
CSc1ccc(CNC(=O)Cc2ccccc2C)cc1,test_scaffolds
CSc1ccc(CNC(=O)Cc2ccc(C)cc2)cc1,test_scaffolds
CSc1ccc(CNC(=O)c2cc(Br)c[nH]2)cc1,test_scaffolds
CSc1ccc(CNC(=O)c2ccc(C)n2C)cc1,test_scaffolds
CCOC(=O)C1(NC(=O)c2sc(C)nc2C)CCCC1,test_scaffolds
CCOC(=O)C1(NC(=O)c2cnn(C)c2C)CCCC1,test_scaffolds
CCOC(=O)C1(NC(=O)c2cnn(C)c2)CCCC1,test_scaffolds
O=C(c1csnn1)N1CCC(Oc2ccccc2)CC1,test_scaffolds
O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccco1,test_scaffolds
O=C(NC1(c2ccc(Cl)cc2)CCC1)C1CCC1,test_scaffolds
CC(=O)c1cccc(NC(=O)N(C)CC2CCCO2)c1,test_scaffolds
CCN(CC(C)C#N)C(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
CCN(CC(C)C#N)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
CC(=O)N(C)CC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
COc1ccc(OCCCNC(=O)c2cccs2)cc1,test_scaffolds
COc1ccc(OCCCNC(=O)c2ccoc2)cc1,test_scaffolds
Cc1cccc(C)c1OCC(C)NC(=O)c1csnn1,test_scaffolds
CC(=O)NCC1CCN(C(=O)c2[nH]nc(C)c2Br)CC1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
CCOC(=O)C1(NC(=O)c2scnc2C)CCCC1,test_scaffolds
CC(=O)Nc1cc(-c2ccc(C#N)s2)ccc1C,test_scaffolds
O=C(COC1CCCCC1)NCCNc1cnccn1,test_scaffolds
O=C(CCN1CCOC1=O)NCCNc1cnccn1,test_scaffolds
O=C(Nc1ccncc1)N1CCc2ccccc2C1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(Br)cc2)cn1,test_scaffolds
NC(=O)Cn1cc(NC(=O)Nc2ccc(Br)cc2)cn1,test_scaffolds
COCCn1cc(NC(=O)Nc2ccc(Br)cc2)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2cccc(Br)c2)cn1,test_scaffolds
NC(=O)Cn1cc(NC(=O)Nc2cccc(Br)c2)cn1,test_scaffolds
COCCn1cc(NC(=O)Nc2cccc(Br)c2)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2cccc(OC)c2)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(C)c(C)c2)cn1,test_scaffolds
CCOc1ccc(NC(=O)Nc2cnn(CC)c2)cc1,test_scaffolds
COCCn1cc(NC(=O)Nc2ccc(C)cc2)cn1,test_scaffolds
NC(=O)Cn1cc(NC(=O)Nc2cccc(F)c2)cn1,test_scaffolds
COCCn1cc(NC(=O)Nc2cccc(F)c2)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2cc(C)ccc2C)cn1,test_scaffolds
Cc1ccccc1NC(=O)Nc1cnn(CC(N)=O)c1,test_scaffolds
COCCn1cc(NC(=O)Nc2ccccc2C)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2cccc(C)c2C)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2cc(Cl)c(N)c(Cl)c2)cn1,test_scaffolds
CCN(Cc1ccncc1)C(=O)Nc1ccncc1,test_scaffolds
O=C(Nc1ccncc1)N(Cc1ccccc1)C1CC1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(F)cc2OC)cn1,test_scaffolds
CCSc1ccccc1NC(=O)Nc1cnn(CC)c1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(C)cc2OC)cn1,test_scaffolds
CCC(NC(=O)Nc1cnn(CC)c1)c1cccs1,test_scaffolds
CCn1cc(NC(=O)Nc2cc(Br)ccc2OC)cn1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(OC)c(C)c2)cn1,test_scaffolds
CCn1cc(NC(=O)N(C)CC2CCCCO2)cn1,test_scaffolds
CCn1cc(NC(=O)NCc2nc(C)c(C)o2)cn1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)Nc1ccccc1,test_scaffolds
Cc1cc(NC(=O)NC(C)c2ccc(C)s2)no1,test_scaffolds
O=C(Nc1ccncc1)N1CCCC1c1ccccn1,test_scaffolds
CCn1cc(NC(=O)Nc2cccc(Cl)c2OC)cn1,test_scaffolds
Cc1nnc(NC(=O)NC2CCc3cc(F)ccc32)s1,test_scaffolds
Cc1nnc(NC(=O)NC2CCc3c(F)cccc32)s1,test_scaffolds
Cc1nnc(NC(=O)NC2CCc3c(Cl)cccc32)s1,test_scaffolds
O=C(Nc1nncs1)NC1CCc2cc(Cl)ccc21,test_scaffolds
Cc1nnc(NC(=O)NC2CCc3cc(Cl)ccc32)s1,test_scaffolds
CSc1ccc(CNC(=O)NCc2ccccc2)cc1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)Nc1cnn(CCO)c1,test_scaffolds
O=C(Nc1ccc(F)cc1)Nc1cnn(CCO)c1,test_scaffolds
COc1ccccc1NC(=O)Nc1cnn(CCO)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(CCO)c2)cc1Cl,test_scaffolds
Cc1cccc(NC(=O)Nc2cnn(CCO)c2)c1,test_scaffolds
O=C(Nc1cnn(CCO)c1)Nc1ccccc1F,test_scaffolds
N#Cc1ccc(NC(=O)Nc2cnn(CCO)c2)cc1,test_scaffolds
N#Cc1cccc(NC(=O)Nc2cnn(CCO)c2)c1,test_scaffolds
O=C(Nc1nncs1)NC1CCc2cc(F)ccc21,test_scaffolds
O=C(Nc1nncs1)NC1CCc2c(Cl)cccc21,test_scaffolds
CN(C(=O)Nc1nccs1)C1Cc2ccccc2C1,test_scaffolds
CCCC1CCC(NC(=O)Nc2cc(C)on2)CC1,test_scaffolds
Cc1ccc(C(C)NC(=O)NCCc2ccccn2)s1,test_scaffolds
Cc1occc1CN(C)C(=O)NCCc1ccccn1,test_scaffolds
CCc1nc(CN2CCN(C(=O)NC3CC3)CC2)cs1,test_scaffolds
CN(C)C(=O)Cc1ccccc1NC(=O)NC1CC1,test_scaffolds
COc1c(Cl)cccc1NC(=O)NCC1CCCO1,test_scaffolds
CCN(C(=O)Nc1cccc(Cl)c1OC)C1CC1,test_scaffolds
COc1c(Cl)cccc1NC(=O)NC(C)C1CCCO1,test_scaffolds
COc1c(Cl)cccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
Cc1ccc(NC(=O)NC2CC2)c(OCC(F)(F)F)c1,test_scaffolds
CCOc1cc(Br)c(NC(=O)NC2CC2)cc1OCC,test_scaffolds
C=CCOc1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
C=CCOc1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
COCCOc1ccc(NC(=O)NC2CC2)cc1F,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)NC1CC1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CNC(=O)Nc1cc(-c2ccc(C#N)s2)ccc1C,test_scaffolds
CCOc1ccc(C#N)cc1NC(=O)N(CC)C1CC1,test_scaffolds
CCCS(=O)(=O)NCCc1cccc2cccnc12,test_scaffolds
CCCS(=O)(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1ccc(C(=O)NC(CN2CCCC2=O)c2ccccc2)s1,test_scaffolds
Cc1ccsc1C(=O)NC(CN1CCCC1=O)c1ccccc1,test_scaffolds
O=C(NC(CN1CCCC1=O)c1ccccc1)c1cccs1,test_scaffolds
O=C(CCn1cncn1)NC(CN1CCCC1=O)c1ccccc1,test_scaffolds
CCCS(=O)(=O)NCc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CCCS(=O)(=O)NCc1ccsc1-n1cccc1,test_scaffolds
CCCS(=O)(=O)NCc1nc(-c2ccccc2)c(C)s1,test_scaffolds
CCCCC1CCC(CNS(=O)(=O)c2cn[nH]c2)CC1,test_scaffolds
Cc1sc(CNS(C)(=O)=O)nc1-c1ccc(Cl)cc1,test_scaffolds
CCS(=O)(=O)NCc1nc(-c2ccc(Cl)cc2)c(C)s1,test_scaffolds
CN(C)S(=O)(=O)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
CS(=O)(=O)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
O=S(=O)(NC1CCOc2c(Cl)cccc21)c1cn[nH]c1,test_scaffolds
CN(C)S(=O)(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CS(=O)(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
O=C(Nc1cn[nH]c1)N1CCN(c2ccccc2)CC1,test_scaffolds
COc1cc(C)c(NC(=O)Nc2cn[nH]c2)cc1OC,test_scaffolds
O=C(Nc1ccc(Br)cc1)Nc1cn[nH]c1,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1cccc(Br)c1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1ccc(F)c(Cl)c1,test_scaffolds
COc1ccc(NC(=O)Nc2cn[nH]c2)cc1Cl,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
Cc1cc(Br)ccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
Cc1ccsc1CN(C)C(=O)Nc1cn[nH]c1,test_scaffolds
C=CCN(Cc1cccs1)C(=O)Nc1cn[nH]c1,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1ccc2c(c1)OCCCO2,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
COc1ccc(NC(=O)Nc2cn[nH]c2)c(OC)c1,test_scaffolds
Nc1c(Cl)cc(NC(=O)Nc2cn[nH]c2)cc1Cl,test_scaffolds
Cc1ccc(NC(=O)Nc2cn[nH]c2)cc1C(F)(F)F,test_scaffolds
CCCCc1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
COCCN(Cc1cccs1)C(=O)Nc1cn[nH]c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Nc2cn[nH]c2)cc1Cl,test_scaffolds
CS(=O)(=O)Nc1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
COC(=O)Cc1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Nc2cn[nH]c2)cc1C,test_scaffolds
CS(=O)(=O)Nc1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
N#CCOc1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
COc1cc(F)ccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CC(C)Oc1ccc(NC(=O)Nc2cn[nH]c2)cc1Cl,test_scaffolds
CCCOc1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
COCCOc1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
CC(C)Oc1ccccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1cccc(OC(F)F)c1,test_scaffolds
CN(Cc1cc(Br)cs1)C(=O)Nc1cn[nH]c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)Nc2cn[nH]c2)ccc1C,test_scaffolds
CCC(=O)Nc1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
COc1ccc(NC(=O)Nc2cn[nH]c2)cc1F,test_scaffolds
CC(C)Oc1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
CC(c1cccs1)N(C)C(=O)Nc1cn[nH]c1,test_scaffolds
Cc1ccc(Br)cc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CCOc1cc(F)ccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
COC(=O)Nc1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
CCOc1ccc(NC(=O)Nc2cn[nH]c2)cc1Cl,test_scaffolds
CC(C)(C)C(NC(=O)Nc1cn[nH]c1)c1cccs1,test_scaffolds
CC(C)COc1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
COCCOc1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
CCCOc1ccc(Cl)cc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CCOc1cc(C)ccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CCCOc1cc(C)ccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CCSc1ccccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CC(C)COc1ccccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
Cc1cc(OC(C)C)ccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CCCOc1ccc(NC(=O)Nc2cn[nH]c2)cc1Cl,test_scaffolds
CCOc1ccc(Cl)cc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CCOc1ccc(NC(=O)Nc2cn[nH]c2)c(C)c1,test_scaffolds
O=C(Nc1cn[nH]c1)N(CC1CCCCC1)C1CC1,test_scaffolds
CCOc1ccc(NC(=O)Nc2cn[nH]c2)cc1F,test_scaffolds
COc1c(F)cc(NC(=O)Nc2cn[nH]c2)cc1F,test_scaffolds
CCC(NC(=O)Nc1cn[nH]c1)c1cccs1,test_scaffolds
CCCOc1ccc(NC(=O)Nc2cn[nH]c2)c(C)c1,test_scaffolds
CCC(CC)C(NC(=O)Nc1cn[nH]c1)c1cccs1,test_scaffolds
CCCCOc1ccccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
COc1ccc(Br)cc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CC(C)CC(NC(=O)Nc1cn[nH]c1)c1cccs1,test_scaffolds
O=C(NCc1cccc2c1OCO2)Nc1cn[nH]c1,test_scaffolds
CCCCOc1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
CCOc1c(Cl)cccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
Cc1ccc(C(C)NC(=O)Nc2cn[nH]c2)s1,test_scaffolds
COc1c(Cl)cccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
C=CCOc1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
CCOc1ccc(C#N)cc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CC(NS(=O)(=O)c1ccc(F)c(S(C)(=O)=O)c1)C1CC1,test_scaffolds
CS(=O)(=O)c1cc(S(=O)(=O)NCC2CC2)ccc1F,test_scaffolds
Fc1cccc(NCc2cn3cc(Cl)ccc3n2)n1,test_scaffolds
Fc1cccc(NC2CCSc3ccccc32)n1,test_scaffolds
O=C(NCCNc1cccc(F)n1)c1cccs1,test_scaffolds
Fc1cccc(NCc2cn3cc(Br)ccc3n2)n1,test_scaffolds
CSc1ccc(CNc2nn3cc(C)nc3s2)cc1,test_scaffolds
Cc1csc(N2CCCN(c3ncccn3)CC2)n1,test_scaffolds
COc1ccc(CCCCC(=O)Nc2nncs2)cc1,test_scaffolds
Cc1ccc(C)c2c(C)c(C(=O)Nc3nc[nH]n3)oc12,test_scaffolds
O=C(NCc1ccco1)NC1c2ccccc2CC1O,test_scaffolds
CN(Cc1ccccn1)C(=O)NCCc1cccs1,test_scaffolds
O=C(NCC1CCN(c2cccc(Br)c2)C1)NC1CC1,test_scaffolds
O=C(NCC1CCN(c2ccc(F)cc2)C1)NC1CC1,test_scaffolds
Cc1c[nH]c(=O)n1-c1ccc(C(=O)NC(C)C)cc1,test_scaffolds
Cc1c[nH]c(=O)n1-c1cccc(C(=O)NC(C)C)c1,test_scaffolds
CC1Cc2ccccc2N1C(=O)CCN1CCOC1=O,test_scaffolds
CCNC(=O)NC1(C(=O)N2CCCCCC2)CCCC1,test_scaffolds
COCCNC(=O)c1ccc(-n2c(C)c[nH]c2=O)cc1,test_scaffolds
COCCNC(=O)c1cccc(-n2c(C)c[nH]c2=O)c1,test_scaffolds
CCCCNC(=O)c1cccc(-n2c(C)c[nH]c2=O)c1,test_scaffolds
C=CCNC(=O)c1cccc(-n2c(C)c[nH]c2=O)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2Br)c1C,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(F)cc2)c1C,test_scaffolds
Cc1c[nH]c(=O)n1-c1ccc(C(=O)NCC(C)C)cc1,test_scaffolds
Cc1c[nH]c(=O)n1-c1cccc(C(=O)NCC(C)C)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(Cl)c(Cl)c2)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cc(Cl)ccc2Cl)c1C,test_scaffolds
CCCNC(=O)c1cccc(-n2c(C)c[nH]c2=O)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(Cl)c2C)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c1C,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)c(Cl)c1,test_scaffolds
Cc1ccc(CC(=O)NCC(C)(C)N2CCOCC2)s1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(C#N)cc2)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cc(F)ccc2F)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(F)cc2Cl)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(Cl)c2Cl)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(F)c(F)c2)c1C,test_scaffolds
Cc1ccc(CC(=O)NCc2nnc3ccccn23)s1,test_scaffolds
COc1ccc(NC(=O)Cc2ccc(C)s2)cn1,test_scaffolds
Cc1ccc(CC(=O)NCC(=O)NC2CC2)s1,test_scaffolds
CC(O)c1ccccc1N(Cc1ccsc1)C1CC1,test_scaffolds
CCOC(CC)C(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
Cc1ccc(CC(=O)N(C)CC(=O)NC2CC2)s1,test_scaffolds
Cc1cccc(C)c1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
CCOC(CC)C(=O)Nc1cnc2ccccc2c1,test_scaffolds
COc1cc(CNC(=O)Cc2ccc(C)s2)ccn1,test_scaffolds
Cc1c[nH]c(=O)n1-c1ccc(C(=O)NC(C)(C)C)cc1,test_scaffolds
Cc1c[nH]c(=O)n1-c1cccc(C(=O)NC(C)(C)C)c1,test_scaffolds
CCc1ccccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
Cc1nnc(NC(=O)c2cc(Cl)ccc2OC(C)C)s1,test_scaffolds
NC(=O)CCCNC(=O)c1cc(-c2cccnc2)on1,test_scaffolds
CS(=O)(=O)NC1(C(=O)NCc2ccsc2)CCCCC1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(Cl)c2F)c1C,test_scaffolds
Cc1ccc(CC(=O)N=c2sccn2C)s1,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc(S(C)(=O)=O)nc2)s1,test_scaffolds
CCOC(CC)C(=O)Nc1ccc2ccccc2n1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cc(Cl)ccc2F)c1C,test_scaffolds
Cc1ccc(CC(=O)N2CCCC2C(=O)NC2CC2)s1,test_scaffolds
Cc1nc(NC(=O)CCCN2CCOC2=O)sc1C,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)C1CC1C,test_scaffolds
COCCN(CC(=O)N(C)C)C(=O)c1ccc2ccccc2n1,test_scaffolds
CCOC(CC)C(=O)Nc1ccc2oc(CC)nc2c1,test_scaffolds
CCc1nc(CC(=O)Nc2ccc(Cl)cn2)cs1,test_scaffolds
CCc1nc(NC(=O)CCCN2CCOC2=O)sc1C,test_scaffolds
CCOC(CC)C(=O)NCc1ccsc1-n1cccc1,test_scaffolds
O=C(Nc1ccc(-c2csnn2)cc1)c1cnccn1,test_scaffolds
O=C(Nc1ccc(-c2csnn2)cc1)c1cc(Cl)c[nH]1,test_scaffolds
O=C(NCc1ccccc1N1CCCC1)c1cnns1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2nnc(C(C)C)s2)c1C,test_scaffolds
Cc1cc(C(=O)N(C2CC2)C(C)c2ccccn2)[nH]n1,test_scaffolds
Cc1ccc(CC(=O)NC2CCc3ccccc32)s1,test_scaffolds
O=C(c1ccc(NC2CC2)nc1)N1CC2CCC1C2,test_scaffolds
Cc1ccc(CC(=O)Nc2ccn(CC(N)=O)n2)s1,test_scaffolds
COCCN(CC(=O)N(C)C)C(=O)Cc1cccc2cccnc12,test_scaffolds
Cc1ccc(CC(=O)NC2CCc3c(F)cccc32)s1,test_scaffolds
Cc1ccc2nc(CNC(=O)c3cc(C)no3)cn2c1,test_scaffolds
COc1ccc2nc(C(=O)NCC(F)(F)F)ccc2c1,test_scaffolds
Cc1nn(C)c2sc(C(=O)NCC(F)(F)F)cc12,test_scaffolds
COCCOc1ccccc1NC(=O)c1cnns1,test_scaffolds
CN(C)C(=O)CC(NC(=O)C1CC1)c1ccccc1,test_scaffolds
CC1CC1C(=O)NC(CC(=O)N(C)C)c1ccccc1,test_scaffolds
CCC(C)Oc1cccc(NC(=O)c2cnns2)c1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cccc(C(C)=O)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(Cl)c(F)c2)c1C,test_scaffolds
Cc1csc(=O)n1CC(=O)N(C)c1ccc(F)c(F)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)COc2ccccc2)s1,test_scaffolds
CCSc1cc(C(=O)NC(C)c2ccc(C)s2)ccn1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(F)c(Cl)c2)cs1,test_scaffolds
COc1c(Cl)cccc1NC(=O)c1c(C)noc1C,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cccc(Cl)c1OC,test_scaffolds
COc1c(Cl)cccc1NC(=O)C1CCN(C)C(=O)C1,test_scaffolds
CCOC(=O)c1ccc(CNC(=O)C2CC2C)cc1,test_scaffolds
COc1ccc(NC(=O)C2CCCC2)c2cccnc12,test_scaffolds
COCCCC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
O=C(NC1CCc2c(F)cccc21)c1ccccn1,test_scaffolds
O=C(NC1CCc2c(Cl)cccc21)c1ccccn1,test_scaffolds
COCCOc1ccc(NC(=O)c2cnns2)cc1F,test_scaffolds
CN(C)C(=O)c1ccc(NC(=O)c2cnns2)cc1Cl,test_scaffolds
COCC(=O)Nc1cc(-c2ccc(C#N)s2)ccc1C,test_scaffolds
CCOc1ccc(C#N)cc1NC(=O)C1COCCO1,test_scaffolds
CCOc1ccc(C#N)cc1NC(=O)c1cnns1,test_scaffolds
COCCOc1ccccc1NC(=O)C1CCCCC1,test_scaffolds
COCCOc1ccccc1NC(=O)C1COCCO1,test_scaffolds
O=C(NCCCc1ccc(Cl)c(Cl)c1)C1COCCO1,test_scaffolds
CCC(NC(=O)NCc1cccc(C#N)c1)c1cccc(Cl)c1,test_scaffolds
Cc1cccc(OCC(O)CNC(=O)c2cccs2)c1,test_scaffolds
Cc1cccc(OCC(O)CNC(=O)c2ccoc2)c1,test_scaffolds
COCc1cccc(CNC(=O)NCc2cccc(C#N)c2)c1,test_scaffolds
CCC(NC(=O)c1cc(-c2cccnc2)on1)C(C)C,test_scaffolds
COC(=O)N1CCC(NC(=O)C2(C#N)CCCC2)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)c2occc2C)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)c2csnn2)CC1,test_scaffolds
O=C(NCC1CCOC1)c1cc(F)cc2[nH]cnc12,test_scaffolds
CN(C)c1nc2sc(C(=O)NCC3CCOC3)cc2s1,test_scaffolds
CC(NC(=O)NCc1cccc(C#N)c1)c1ccc(C#N)cc1,test_scaffolds
CC(NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)C1CC1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)NCC2CCOC2)o1,test_scaffolds
CCc1c(C(=O)NCC2CCOC2)cnn1C(C)(C)C,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)NCc2cccc(C#N)c2)cc1,test_scaffolds
O=C(NCC1CCOC1)c1c[nH]c(=O)c(Cl)c1,test_scaffolds
CCNC(=O)NC1(C(=O)NCC2CCOC2)CCCC1,test_scaffolds
Cc1c(C(=O)NCC2CCOC2)sc2ccc(F)cc12,test_scaffolds
O=S(=O)(NCC1CC1)c1ccc(F)c(C(F)(F)F)c1,test_scaffolds
CCS(=O)(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
COC(=O)N1CCC(NS(=O)(=O)c2cccnc2)CC1,test_scaffolds
O=S(=O)(NCCCc1ccc(Cl)c(Cl)c1)c1cn[nH]c1,test_scaffolds
Cc1cc(NC(=O)N(Cc2sccc2C)C(C)C)no1,test_scaffolds
Cc1ccsc1CN(C(=O)Nc1cn[nH]c1)C(C)C,test_scaffolds
COCCOc1ccccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CCC(C)Oc1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)NC2CCCC2)s1,test_scaffolds
CN(CC1CCCCO1)C(=O)NCCc1cccs1,test_scaffolds
Cc1cc(NC(=O)N(Cc2ccc(C)s2)C(C)C)no1,test_scaffolds
Cc1ccc(CN(C(=O)Nc2cn[nH]c2)C(C)C)s1,test_scaffolds
COC(=O)N1CCC(NC(=O)NC(C)C2CC2)CC1,test_scaffolds
O=C(NCC1CC1)NC1CCN(c2ccccc2)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)NCC2CC2)CC1,test_scaffolds
O=C(CCNC(=O)NCC1CC1)NC1CCCC1,test_scaffolds
Cn1cc(CNC(=O)N2CCc3ccccc3C2)cn1,test_scaffolds
CN(Cc1ccsc1)C(=O)NCc1cnn(C)c1,test_scaffolds
Cn1cc(CNC(=O)NCc2ccsc2)cn1,test_scaffolds
Cc1cc(C(C)NC(=O)NCc2cnn(C)c2)c(C)s1,test_scaffolds
O=C(NCC1CCC1)NC1CCc2cc(Cl)ccc21,test_scaffolds
CSc1ccc(CNC(=O)NCc2nc(C)cs2)cc1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)NCc2ccc(C#N)cc2)c1,test_scaffolds
COC(=O)N1CCC(Nc2nn3cc(C)nc3s2)CC1,test_scaffolds
Cn1c(NCC2CCOC2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)NCc1ccc(C#N)cc1,test_scaffolds
CC(C)(C)c1nnc(NC(=O)NCC2CCOC2)s1,test_scaffolds
O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)N1CCCC1,test_scaffolds
CCN(C(=O)Nc1ccccc1OCCOC)C1CC1,test_scaffolds
COCCOc1ccccc1NC(=O)NC1CC1,test_scaffolds
CNC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
N#CCCSc1nnc(NC(=O)c2cc(-c3ccco3)on2)s1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)Cc1cccc(O)c1,test_scaffolds
CN(C(=O)CSc1nnnn1-c1ccccc1)C1CC1,test_scaffolds
Cc1noc(NC(=O)CSc2ncccn2)n1,test_scaffolds
Cn1nnnc1SCCCS(=O)(=O)c1ccc(F)cc1,test_scaffolds
CC(Sc1ncn[nH]1)c1cccc2ccccc12,test_scaffolds
Clc1ccc(-c2nnc(CSc3ncn[nH]3)o2)c(Cl)c1,test_scaffolds
Cc1nnc(SCc2nnc(C3CC3)o2)n1N,test_scaffolds
Nn1c(SCc2nnc(C3CC3)o2)nnc1C(F)(F)F,test_scaffolds
CCCc1nc(CSc2ccc(NC(C)=O)cc2)no1,test_scaffolds
C=CC(C)Sc1nc2cc(S(=O)(=O)N(C)C)ccc2o1,test_scaffolds
Cc1nc(Cn2nnc3ccccc3c2=O)oc1C,test_scaffolds
Cc1noc(NC(=O)CSc2ncc(C#N)c(N)n2)n1,test_scaffolds
Cc1c(C#N)c(SCCn2cccn2)nc2c1CCC2,test_scaffolds
C=CC(C)Sc1nnc(NCc2ccco2)s1,test_scaffolds
O=c1[nH]nc(SCCn2cccn2)n1C1CC1,test_scaffolds
Cc1nc(CSc2n[nH]c(=O)n2C2CC2)oc1C,test_scaffolds
O=c1oc(-c2cccs2)nn1CCn1cccn1,test_scaffolds
CN(C(=O)CSc1nnnn1Cc1cccs1)C1CC1,test_scaffolds
O=c1c2ccc(F)cc2ncn1CCn1cccn1,test_scaffolds
Cc1nc(Cn2cnc3cc(F)ccc3c2=O)oc1C,test_scaffolds
Cc1nc(SCCCN2CCCC2=O)sc1CC(N)=O,test_scaffolds
Cc1nc(Cn2nnn(-c3cccs3)c2=O)oc1C,test_scaffolds
CCCc1n[nH]c(SCC(=O)N(C)C2CC2)n1,test_scaffolds
Cc1nc(Cn2cc(-c3nnco3)ccc2=O)oc1C,test_scaffolds
CNC(=O)c1ccc(=O)n(CCc2ccccc2)c1,test_scaffolds
CCN(C(=O)Cn1cc(C(=O)NC)ccc1=O)C1CC1,test_scaffolds
CNC(=O)c1ccc(=O)n(CC(=O)N(C)C2CC2)c1,test_scaffolds
CCc1ccsc1C(=O)Nc1cccnc1N(C)C,test_scaffolds
Cc1c(C(=O)Nc2cccnc2N(C)C)cnn1C,test_scaffolds
Cc1ccc(C(=O)Nc2cccnc2N(C)C)n1C,test_scaffolds
CCc1ccc(C(=O)Nc2cccnc2N(C)C)s1,test_scaffolds
CN(C)c1ncccc1NC(=O)c1cc(Cl)c[nH]1,test_scaffolds
CCc1cc(C(=O)Nc2cccnc2N(C)C)sc1C,test_scaffolds
O=C(NCc1ccoc1)c1cc(F)c(F)cc1Cl,test_scaffolds
CCCCOc1cccc(CNC(=O)C2CCCN(C(N)=O)C2)c1,test_scaffolds
COCCOc1cccc(C(=O)NCc2ccoc2)c1,test_scaffolds
COCCOc1ncccc1C(=O)NCc1ccoc1,test_scaffolds
O=C(NCc1ccoc1)c1ccnc(-n2cncn2)c1,test_scaffolds
O=C(NCc1ccoc1)c1cccn1Cc1cccs1,test_scaffolds
CC(Sc1ncccn1)C(=O)NCc1ccoc1,test_scaffolds
CC(C)Sc1ccccc1C(=O)NCc1ccoc1,test_scaffolds
CCCOc1cccc(C(=O)NCc2ccoc2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCc2ccoc2)ccc1C,test_scaffolds
CC(C)Oc1ccc(C(=O)NCc2ccoc2)cn1,test_scaffolds
NS(=O)(=O)c1ccc(CC(=O)NCc2ccoc2)s1,test_scaffolds
NC(=O)COc1cccc(C(=O)NCc2ccoc2)c1,test_scaffolds
CS(=O)(=O)c1ccccc1C(=O)NCc1ccoc1,test_scaffolds
O=C(NCc1ccoc1)c1ccccc1C(F)(F)F,test_scaffolds
NC(=O)Nc1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
CS(=O)c1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
NC(=O)CSc1ccccc1C(=O)NCc1ccoc1,test_scaffolds
NC(=O)COc1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
NC(=O)Nc1cccc(C(=O)NCc2ccoc2)c1,test_scaffolds
NC(=O)NCc1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
Cc1csc(=O)n1CCC(=O)NCc1ccoc1,test_scaffolds
Cc1cnn(CCC(=O)NCCNc2ncccn2)c1,test_scaffolds
CC1(C(=O)NCCNc2ncccc2C#N)CC1(Cl)Cl,test_scaffolds
CC(COc1ccccc1)Nc1ncccc1C#N,test_scaffolds
CC(COc1ccc(F)cc1)Nc1ccc(C#N)cn1,test_scaffolds
CC(COc1ccc(F)cc1)Nc1ncccc1C#N,test_scaffolds
Cc1ccccc1OCC(C)Nc1ccc(C#N)cn1,test_scaffolds
Cc1ccccc1OCC(C)Nc1ncccc1C#N,test_scaffolds
CC(COc1ccccc1F)Nc1ccc(C#N)cn1,test_scaffolds
CC(COc1ccccc1F)Nc1ncccc1C#N,test_scaffolds
Cc1cccc(OCC(C)Nc2ccc(C#N)cn2)c1,test_scaffolds
Cc1cccc(OCC(C)Nc2ncccc2C#N)c1,test_scaffolds
CC(COc1cccc(F)c1)Nc1ccc(C#N)cn1,test_scaffolds
CC(COc1cccc(F)c1)Nc1ncccc1C#N,test_scaffolds
Cn1c(NCc2ccoc2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
Cc1nc(NCc2ccoc2)c2c3c(sc2n1)CCC3,test_scaffolds
NS(=O)(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1,test_scaffolds
CC1(C)COCCN1CC(=O)Nc1cc(F)cc(F)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CN1CCOCC1(C)C,test_scaffolds
CC1(C)COCCN1CC(=O)Nc1ccc(F)cc1,test_scaffolds
CC1(C)COCCN1CC(=O)Nc1ccc(F)cc1F,test_scaffolds
Cc1ccc(NC(=O)CN2CCOCC2(C)C)cc1C,test_scaffolds
CC1(C)COCCN1CC(=O)Nc1ccccc1Cl,test_scaffolds
CC1(C)COCCN1CC(=O)NCCCn1cccn1,test_scaffolds
CCN(Cc1cc(=O)n2ccccc2n1)CC(C)C#N,test_scaffolds
CN(Cc1noc(C2CC2)n1)C1Cc2ccccc2C1,test_scaffolds
CC(C#N)CN(C)Cc1cc(Cl)cc2cccnc12,test_scaffolds
CC(C#N)CN(C)Cc1cc(=O)n2ccccc2n1,test_scaffolds
CC(C#N)CN(C)Cc1cc(=O)n2cc(Cl)ccc2n1,test_scaffolds
Cc1cccn2c(=O)cc(CN(C)CC(C)C#N)nc12,test_scaffolds
Cc1ccc2nc(CN(C)CC(C)C#N)cc(=O)n2c1,test_scaffolds
CC(C#N)CN(C)Cc1cc(=O)n2cc(Br)ccc2n1,test_scaffolds
CC(C#N)CN(C)Cc1ccc(Cl)c2cccnc12,test_scaffolds
CC(C#N)CN(C)Cc1c(Cl)ccc2cccnc12,test_scaffolds
Cc1ccc(-c2nc(CN(C)CC(C)C#N)cs2)o1,test_scaffolds
CN(CC(=O)NCc1ccco1)c1c(F)cccc1F,test_scaffolds
Cc1cc(C(=O)N2CCN(C(C)C(N)=O)CC2)c(C)o1,test_scaffolds
Cc1cc(C(=O)N2CCN(CC(N)=O)CC2)c(C)o1,test_scaffolds
Cc1cc(C(=O)N2CCN(CCC#N)CC2)c(C)o1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(C)CC#N)CC2)c(C)o1,test_scaffolds
N#Cc1cccnc1NCCNS(=O)(=O)c1cn[nH]c1,test_scaffolds
COCCOc1ccccc1C(=O)NCc1ccoc1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)NCc2ccoc2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCc2ccoc2)ccc1F,test_scaffolds
CC(C)Oc1ccc(Cl)cc1C(=O)NCc1ccoc1,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)NCc2ccoc2)c1,test_scaffolds
CC(C)Oc1ncc(C(=O)NCc2ccoc2)cc1Cl,test_scaffolds
Cc1cc(Br)c(O)c(C(=O)NCc2ccoc2)c1,test_scaffolds
CC(C)Sc1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
CC(C)c1ccc(C(=O)NCc2ccoc2)c(O)c1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)NCc2ccoc2)c1,test_scaffolds
O=C(NCc1ccoc1)c1ccc(Br)cc1Cl,test_scaffolds
Cc1cc(Br)ccc1C(=O)NCc1ccoc1,test_scaffolds
Cc1ccc(C(=O)NCc2ccoc2)cc1S(C)(=O)=O,test_scaffolds
Cc1nc2ccccc2n1CC(=O)NCc1ccoc1,test_scaffolds
CC(C)COc1ccc(C(=O)NCc2ccoc2)cn1,test_scaffolds
COC(=O)c1cccc(C(=O)NCc2ccoc2)c1,test_scaffolds
O=C(NCc1ccoc1)c1cc(F)cc(Br)c1,test_scaffolds
O=C(NCc1ccoc1)c1c[nH]c2ccccc2c1=O,test_scaffolds
CC(C(=O)NCc1ccoc1)n1cnc2ccccc21,test_scaffolds
O=C(NCc1ccoc1)C1CC(=O)N(CC2CC2)C1,test_scaffolds
NS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccoc2)c1,test_scaffolds
CC(C)OCc1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
Cc1ccc(S(N)(=O)=O)cc1C(=O)NCc1ccoc1,test_scaffolds
CNS(=O)(=O)c1cccc(C(=O)NCc2ccoc2)c1,test_scaffolds
CC(C)Cc1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
Cc1cc(C(=O)NCc2ccoc2)c2ccccc2n1,test_scaffolds
O=C(NCc1ccoc1)c1cc(Br)ccc1O,test_scaffolds
O=C(NCc1ccoc1)c1ccccc1Br,test_scaffolds
O=C(NCc1ccoc1)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)NCc2ccoc2)c1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)NCc1ccoc1,test_scaffolds
O=C(NCc1ccoc1)c1ccc(O)c(Cl)c1,test_scaffolds
Cc1ccsc1C(=O)NCCNc1ncccc1C#N,test_scaffolds
O=C(NCC1CCCC1)Nc1nnc(-c2ccsc2)s1,test_scaffolds
O=C(OC1CCCCC1)c1cnc2sccn2c1=O,test_scaffolds
O=C(OCC=Cc1ccccc1)c1c[nH]c(=O)c(Cl)c1,test_scaffolds
O=C(NCC(=O)OCc1ccc(Cl)cc1)NC1CC1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Oc2ccccc2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)Oc2ccccc2)ccc1F,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)N2CCCS2(=O)=O)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)N2CCCS2(=O)=O)ccc1F,test_scaffolds
CCc1ccsc1C(=O)N1CCCS1(=O)=O,test_scaffolds
Cc1ccc(CC(=O)N(C)S(=O)(=O)c2ccccc2)s1,test_scaffolds
Cc1ccc(OC(=O)c2cnns2)c2c1C(C)CC2=O,test_scaffolds
CCOC(CC)C(=O)C(C#N)c1nc2ccccc2o1,test_scaffolds
CS(=O)(=O)Nc1ccc(OC(=O)C2CCCC2)cc1,test_scaffolds
CS(=O)(=O)Nc1ccc(OC(=O)Cc2ccsc2)cc1,test_scaffolds
Cn1cc(COC(=O)c2ccc(S(C)=O)cc2)cn1,test_scaffolds
Cn1cc(COC(=O)c2cccc(NC(N)=O)c2)cn1,test_scaffolds
COC(=O)c1cccc(C(=O)OCc2cnn(C)c2)c1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)OCc1cnn(C)c1,test_scaffolds
CCOC(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O,test_scaffolds
NC(=O)COC(=O)C1CCCCN1C(=O)c1ccco1,test_scaffolds
Cc1cc(C(=O)OCC(N)=O)c2ccc(Br)cc2n1,test_scaffolds
CCCCn1nc2c(S(=O)(=O)N3CCCCC3)cccn2c1=O,test_scaffolds
CCc1ccc(-n2ccc(=O)c(-c3nc(-c4ccncc4)no3)n2)cc1,test_scaffolds
Cc1ncc2c(SCC(=O)NCc3ccc(F)cc3)ncnc2n1,test_scaffolds
CN(C)c1nn(CC(=O)NC2CCCCC2)cc1-c1ccccc1,test_scaffolds
Cc1nccn1Cc1cccc(CNC(=O)NC(C)C2CCCO2)c1,test_scaffolds
CCCCN(CCO)S(=O)(=O)c1c[nH]c2ncccc12,test_scaffolds
NC(=O)COC(=O)C(Cc1ccccc1)n1cnnn1,test_scaffolds
CC(NC(=O)C1CCCCC1)C(=O)OCc1nccs1,test_scaffolds
O=C(OCc1nccs1)c1cc2ccccc2oc1=O,test_scaffolds
CCC(C)OC(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
CCC(C)OC(=O)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
O=C(NCC(=O)OC1CCCC1)NCc1ccco1,test_scaffolds
Cc1nc(C)c(CC(=O)OC2CCCC2)c(=O)[nH]1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)OC1CCCC1,test_scaffolds
O=C1COc2cc(C(=O)OC3CCCC3)ccc2N1,test_scaffolds
O=C1COc2ccc(C(=O)OC3CCCC3)cc2N1,test_scaffolds
CC(C(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1)n1cncn1,test_scaffolds
CN(CC(=O)OC1CCCC1)c1ncnc2nc[nH]c12,test_scaffolds
CC(C)C(NC(=O)c1cccs1)C(=O)OC1CCCC1,test_scaffolds
Cc1ccc(C(=O)NCC(=O)OC2CCCC2)s1,test_scaffolds
Cc1cc(C(=O)OC2CCCC2)c2c(C)noc2n1,test_scaffolds
Cn1ncc2c(=O)n(CC(=O)OC3CCCC3)cnc21,test_scaffolds
CC1CCC(OC(=O)c2cc(Br)c[nH]2)CC1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)OC2CCC(C)CC2)c1C,test_scaffolds
CC1CCC(OC(=O)CSc2ncn[nH]2)CC1,test_scaffolds
CC1CCC(OC(=O)c2cnc3sccn3c2=O)CC1,test_scaffolds
CCCc1cc(C(=O)OC2CCC(C)CC2)[nH]n1,test_scaffolds
O=C(CSc1ncn[nH]1)OC1CCCCCC1,test_scaffolds
CC(=O)Nc1nc(C(=O)OC2CCCCCC2)cs1,test_scaffolds
CC(C)(C)C1CCC(OC(=O)c2ccn[nH]2)CC1,test_scaffolds
CC(C)(C)C1CCC(OC(=O)CSc2ncn[nH]2)CC1,test_scaffolds
CC1(C)C2CC=C(COC(=O)CNC(=O)C3CC3)C1C2,test_scaffolds
CC(C)OC(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
CC1(COC(=O)c2cc(=O)[nH]c3ccccc23)COC1,test_scaffolds
COC1CCCCC1OC(=O)c1cc(Br)c[nH]1,test_scaffolds
COC1CCCCC1OC(=O)CSc1ncn[nH]1,test_scaffolds
COC1CCCCC1OC(=O)c1cc(Cl)c[nH]1,test_scaffolds
CCCc1cc(C(=O)OC2CCCCC2OC)[nH]n1,test_scaffolds
COc1ccc2c(c1)CCCC2OC(=O)c1ccco1,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)C2CCCC2)CC1,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)c2ccco2)CC1,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)c2ccn[nH]2)CC1,test_scaffolds
CCOC(=O)NC1CCC(OC(=O)c2ccn[nH]2)CC1,test_scaffolds
Cn1nc(C(=O)OCc2ccc(F)cc2Br)ccc1=O,test_scaffolds
Cn1ccc(C(=O)OCc2ccc(F)cc2Br)cc1=O,test_scaffolds
O=C(NCC(=O)OCc1ccc(F)cc1Br)NC1CC1,test_scaffolds
COc1ccc(-c2csc(C(C#N)C(C)=O)n2)cc1,test_scaffolds
CC(=O)C(C#N)c1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
CC(OC(=O)Cn1cnc2sccc2c1=O)C1CC1,test_scaffolds
CC(OC(=O)CCNC(=O)c1ccc(Cl)cc1)C1CC1,test_scaffolds
CC(OC(=O)CC1Sc2ccccc2NC1=O)C1CC1,test_scaffolds
CC(OC(=O)CCNC(=O)c1ccc(Br)cc1)C1CC1,test_scaffolds
CS(=O)(=O)N(C(=O)c1cnns1)c1cccc(O)c1,test_scaffolds
CS(=O)(=O)N(C(=O)C1COCCO1)c1cccc(O)c1,test_scaffolds
CS(=O)(=O)N(C(=O)C1CCCCC1)c1cccc(O)c1,test_scaffolds
Cc1ccc(C(C)OC(=O)CNC(=O)NC2CC2)cc1,test_scaffolds
CC(OC(=O)CNC(=O)NC1CC1)c1ccccc1,test_scaffolds
CC(OC(=O)C1COCCO1)c1ccc2c(c1)OCO2,test_scaffolds
Cc1ccc(F)cc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1F,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(C#N)c2)c1C,test_scaffolds
CC1CCCC(NC(=O)CNC(=O)c2ccsc2)C1C,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)c(O)c1,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)c(F)c1,test_scaffolds
Cc1ccc(F)c(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cc(F)cc(F)c2)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(F)c2)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(F)cc2F)c1C,test_scaffolds
Cc1ccccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc(N(C)C)nc2)s1,test_scaffolds
CC1CN(C(=O)Nc2nc3ccccc3s2)CC(C)O1,test_scaffolds
CC(C)c1ccsc1C(=O)Nc1ccc(N(C)C)nc1,test_scaffolds
Cc1cccc(N2CC(c3noc(-c4ccc[nH]c4=O)n3)CC2=O)c1,test_scaffolds
CC(C)n1ccc(C(=O)Nc2cc(C(C)(C)C)no2)n1,test_scaffolds
Cc1ccc(N2CCN(CC(=O)Nc3ccncc3)C2=O)cc1,test_scaffolds
O=C(CN1CCN(c2ccccc2F)C1=O)Nc1nccs1,test_scaffolds
O=C(CN1CCN(c2cccc(Cl)c2)C1=O)Nc1ccncc1,test_scaffolds
O=C(CN1CCN(c2cccc(Cl)c2)C1=O)Nc1nccs1,test_scaffolds
COc1ccccc1N1CCN(CC(=O)Nc2ncc(C)s2)C1=O,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
COc1ccc(C2(CNS(C)(=O)=O)CCCC2)cc1,test_scaffolds
Cc1cc(C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)no1,test_scaffolds
Cc1ccc(C(O)CNC(=O)Nc2ccc3c(c2)OCO3)o1,test_scaffolds
Cc1ccc(Oc2ccc(C(=O)Nc3cccnc3)cc2)nn1,test_scaffolds
O=C(c1ncccn1)N1CCN(c2ccc(-n3cccn3)nn2)CC1,test_scaffolds
Cc1csc(C(=O)N2CCC(C(=O)Nc3cc(C)on3)CC2)c1,test_scaffolds
Cc1nc2ccccn2c1C(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
Cc1noc(-c2ccc(NC(=O)CSc3ccc(F)cc3)cc2)n1,test_scaffolds
CCC(=O)NCc1nc(COc2ccc(OC)cc2)no1,test_scaffolds
Cc1ccc(NC(=O)Nc2ccccc2N2CCNC(=O)C2)cc1C,test_scaffolds
COc1ccc(OCc2noc(CNC(=O)c3ccccn3)n2)cc1,test_scaffolds
O=C(Nc1ccccc1)c1ccc(OCC(=O)C2CC2)cc1,test_scaffolds
O=C(NCc1ccc(F)cc1F)c1ccc(OCC(=O)C2CC2)cc1,test_scaffolds
Cn1nc(-c2cccs2)cc1C(=O)NCCCn1ncccc1=O,test_scaffolds
O=C(Nc1nccs1)c1cc(-c2ccc(F)cc2)c[nH]1,test_scaffolds
Cc1nnc(NC(=O)c2cc(-c3ccc(F)cc3)c[nH]2)s1,test_scaffolds
O=C1CN(c2ccccc2NS(=O)(=O)c2ccccc2F)CCN1,test_scaffolds
COc1ccc(OCc2noc(CNS(C)(=O)=O)n2)cc1,test_scaffolds
Cc1cc(NC(=O)C2(c3ccccc3)CCOCC2)n(CCO)n1,test_scaffolds
CC1CCN(C(=O)CNC(=O)c2c[nH]c3ccccc23)CC1,test_scaffolds
O=C(NCC(=O)N1CCOCC1)c1c[nH]c2ccccc12,test_scaffolds
CCOC(=O)CCC(=O)Nc1cccc2ccc(OC)nc12,test_scaffolds
COc1ccc2cccc(NC(=O)c3c[nH]c4ccccc34)c2n1,test_scaffolds
CCc1nc2cc(NC(=O)NCC(F)(F)F)ccc2o1,test_scaffolds
Cc1nnc(NC(=O)Cn2cnc(-c3cccs3)cc2=O)s1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCCCn1cccc1,test_scaffolds
Cc1cccc(CC(=O)NCCCn2cccc2)c1,test_scaffolds
CCC(C(=O)NCCCn1cccc1)c1ccccc1,test_scaffolds
O=C(NCCCn1cccc1)C1COc2ccccc2O1,test_scaffolds
O=C(Cc1ccccc1Cl)NCCCn1cccc1,test_scaffolds
O=C(c1cccs1)N1CCC(Oc2nc3ccccc3s2)CC1,test_scaffolds
C#CCOCC1CCN(C(=O)Cc2noc3ccccc23)CC1,test_scaffolds
NC(=O)CSc1nnc(CCc2nc3ccccc3s2)o1,test_scaffolds
CCCc1nnsc1C(=O)Nc1nnc(-c2ccsc2)o1,test_scaffolds
COc1ccc(CC(=O)Nc2nnc(-c3ccsc3)o2)cc1OC,test_scaffolds
O=C(Cc1c(F)cccc1Cl)Nc1nnc(-c2ccsc2)o1,test_scaffolds
CSc1ccc(CC(=O)Nc2nnc(-c3ccsc3)o2)cc1,test_scaffolds
CC(NC(=O)Nc1nccs1)C(=O)NC1CCCC1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3csc(C)n3)o2)no1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3sc(C)nc3C)o2)no1,test_scaffolds
Cc1nc(C)c(-c2nnc(NC(=O)NCc3cccs3)o2)s1,test_scaffolds
O=C(Cc1csc(Nc2ncccn2)n1)N1CCCC1,test_scaffolds
O=C(Cc1csc(Nc2ccccn2)n1)N1CCCC1,test_scaffolds
Cc1cc(NC(=O)Cc2csc(Nc3ccc(Cl)cn3)n2)no1,test_scaffolds
c1ccc(-n2ncc3c(NC4CCCC4)nnnc32)cc1,test_scaffolds
Clc1ccccc1CNc1nnnc2c1cnn2-c1ccccc1,test_scaffolds
c1ccc(-n2ncc3c(N4CCOCC4)nnnc32)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC2(CO)CC2)cc1C,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)NCC1(CO)CC1,test_scaffolds
Cc1cc(S(=O)(=O)NCC2(CO)CC2)ccc1F,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1cccc(Cl)c1,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1ccccc1Cl,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)NCC2(CO)CC2)c1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)NCC2(CO)CC2)cc1C,test_scaffolds
COc1ccc(S(=O)(=O)NCC2(CO)CC2)c(C)c1,test_scaffolds
COc1ccc(S(=O)(=O)NCC2(CO)CC2)cc1F,test_scaffolds
COc1ccc(F)cc1S(=O)(=O)NCC1(CO)CC1,test_scaffolds
Cc1c(Cl)cccc1S(=O)(=O)NCC1(CO)CC1,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1ccc(F)c(Cl)c1,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1ccc2c(c1)CCCC2,test_scaffolds
COc1cc(C)c(C)cc1S(=O)(=O)NCC1(CO)CC1,test_scaffolds
COc1c(C)cc(S(=O)(=O)NCC2(CO)CC2)cc1C,test_scaffolds
COc1ccc(Cl)cc1S(=O)(=O)NCC1(CO)CC1,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1ccc(C(F)(F)F)cc1,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1ccc(OC(F)(F)F)cc1,test_scaffolds
CC(C)C(=O)Nc1ccc(S(=O)(=O)NCC2(CO)CC2)cc1,test_scaffolds
O=C(NCc1nc2ccccc2[nH]1)C(c1ccccc1)n1cccc1,test_scaffolds
CCc1nc(CN(C)C(=O)NC2CCC(O)CC2)cs1,test_scaffolds
COC(=O)c1ccc(NC(=O)C(c2ccccc2)n2cccc2)cc1,test_scaffolds
Cc1noc(C)c1C(=O)N(C)c1cccc(C(C)C)c1,test_scaffolds
COc1cccc2cc(C(=O)Nc3ccc4c(C)cc(=O)[nH]c4c3)oc12,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(C)cc(=O)[nH]c3c2)c(C)o1,test_scaffolds
N#Cc1cccc(C(=O)N2CCN(CC(O)c3cccs3)CC2)c1,test_scaffolds
COc1ccccc1C(=O)N1CCN(CC(O)c2cccs2)CC1,test_scaffolds
O=C(c1ccccn1)N1CCN(CC(O)c2cccs2)CC1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCN(CC(O)c2cccs2)CC1,test_scaffolds
C#CCOCC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
C#CCOCC1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
C#CCOCC1CCCN(C(=O)COc2ccccc2F)C1,test_scaffolds
Cc1nnsc1C(=O)N1CC(c2nc(-c3ccccc3)no2)C1,test_scaffolds
CS(=O)(=O)NCC(=O)Nc1cccc2ncccc12,test_scaffolds
CS(=O)(=O)NCC(=O)Nc1cccc2cccnc12,test_scaffolds
COc1ccc(NC(=O)CC(F)(F)F)c2cccnc12,test_scaffolds
CCCc1cc(C(=O)N2CCCC(OCC)C2)[nH]n1,test_scaffolds
CC1CCCN(C(=O)C(C)Oc2cccc(C#N)c2)C1,test_scaffolds
Cc1nc2cc(NC(=O)C(C)NS(C)(=O)=O)ccc2o1,test_scaffolds
CC(NS(C)(=O)=O)C(=O)Nc1cnc2ccccc2c1,test_scaffolds
CCCC(=O)Nc1nnc(SCc2cccs2)s1,test_scaffolds
CCOC1CCCN(C(=O)c2[nH]nc(C)c2Br)C1,test_scaffolds
COC(=O)c1cccc(C(=O)N(C)Cc2cscn2)c1,test_scaffolds
CCc1nc(CN(C)C(=O)c2ccc(=O)[nH]c2)cs1,test_scaffolds
CN(CC1CC1)C(=O)NCc1cc(Br)cs1,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)Oc2ccccc2)CC1,test_scaffolds
Cc1cc(CNC(=O)NC(C)c2ccncc2)no1,test_scaffolds
O=S(=O)(Cc1ccccc1)NC1CC1c1ccccc1,test_scaffolds
CS(=O)(=O)NCc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CCOC1CCCN(S(=O)(=O)c2c(C)noc2C)C1,test_scaffolds
Cc1occc1C(=O)OCc1nc2ccccc2[nH]1,test_scaffolds
COc1ncccc1NC(=O)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
CC1CC1COC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
COc1ncccc1NC(=O)c1cc(-c2csc(C)n2)c[nH]1,test_scaffolds
COc1ccc(OCCC(=O)NCc2ccc(C)s2)cc1,test_scaffolds
CC(C(=O)Nc1ccon1)n1nc(-c2ccc(F)cc2)ccc1=O,test_scaffolds
CC(C(=O)N1CCNC(=O)C1)n1nc(-c2ccc(F)cc2)ccc1=O,test_scaffolds
Cc1ccc(-c2ccc(=O)n(C(C)C(=O)Nc3ccon3)n2)cc1,test_scaffolds
Cc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCNC(=O)C3)n2)cc1,test_scaffolds
COC(=O)CCCS(=O)(=O)N1CCN(C2CC2)CC1,test_scaffolds
CC(=O)NCCCSc1ccc2ccccc2n1,test_scaffolds
CC(=O)NCCCSc1nc2ccccc2o1,test_scaffolds
CC(=O)NCCCSc1nc2cc(Cl)ccc2o1,test_scaffolds
CC(=O)NCCCSc1cc(C)c2ccccc2n1,test_scaffolds
CC(=O)NCCCSc1nc(-c2ccccc2)cs1,test_scaffolds
CC(=O)NCCCSc1nnc(NC2CC2)s1,test_scaffolds
CC(=O)NCCCSc1nnnn1C1CCCC1,test_scaffolds
Cc1sc(=O)n(CC(=O)NCc2ccncc2)c1C,test_scaffolds
CCSc1cc(C(=O)NCc2ccncc2)ccn1,test_scaffolds
CCc1nc(COn2nnc3ccc(Cl)cc32)cs1,test_scaffolds
O=C(Cn1cc(Cl)cn1)NCCCc1ccccc1,test_scaffolds
CC1COCCN1CC(=O)Nc1ccccc1C(N)=O,test_scaffolds
Cc1ccc(C2NC(=O)c3cc(Cl)ccc3N2)s1,test_scaffolds
O=C1NC(c2cccnc2)Nc2ccc(Cl)cc21,test_scaffolds
CCCOCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,test_scaffolds
O=C(CNC(=O)c1ccsc1)NC1CCC(O)CC1,test_scaffolds
O=C(NCC1CCCC1)NC1c2ccccc2CC1O,test_scaffolds
CC(C)OCc1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
Cc1ccc(CNC(=O)C(C)Oc2ccccc2)s1,test_scaffolds
Cc1ccc(CNC(=O)Cc2c(C)nn(C)c2C)s1,test_scaffolds
CCCc1nc(-c2ccc(NC(C)=O)c(SC)c2)cs1,test_scaffolds
CCCc1nc(-c2ccc(NS(C)(=O)=O)cc2)c(C)s1,test_scaffolds
CCCc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,test_scaffolds
CCCc1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
CCCc1nc(-c2ccc(NC(=O)CC)cc2)cs1,test_scaffolds
COCCCc1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
COCCCc1nc(-c2ccc(NC(C)=O)cc2)cs1,test_scaffolds
CCCC(=O)Nc1ccc(-c2csc(COC)n2)cc1,test_scaffolds
COCc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,test_scaffolds
O=C(c1ccc[nH]1)c1cc2cc3c(cc2o1)OCO3,test_scaffolds
C=CCc1ccc(OC(=O)c2ccc(S(C)=O)cc2)c(OC)c1,test_scaffolds
CCC(C)C(=O)Nc1cccc(CNC(=O)C2CC2)c1,test_scaffolds
N#CC1(C(=O)Nc2cnc3ccccc3c2)CCCCC1,test_scaffolds
C#CCNC(=O)c1ccc(-n2c(C)c[nH]c2=O)cc1,test_scaffolds
C#CCNC(=O)c1cccnc1SC1CCCC1,test_scaffolds
C#CCNC(=O)c1ccccc1Sc1ccc(Br)cn1,test_scaffolds
CNC(=O)CN(C)C(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
COc1ccc(-c2cc(-c3ccc(N)cc3)[nH]n2)cc1,test_scaffolds
CC(=O)NCCC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
CCC1c2ccsc2CCN1C(=O)c1cc(C)on1,test_scaffolds
O=C(CCn1cncn1)NC1CCc2c(Cl)cccc21,test_scaffolds
CC(NC(=O)c1n[nH]c(=O)[nH]1)c1nc2ccccc2[nH]1,test_scaffolds
CC(C)C1CCCN1C(=O)c1cc(Br)c[nH]1,test_scaffolds
Cn1ccnc1S(=O)(=O)CCN1CCOC1=O,test_scaffolds
CC(c1nc(C2CC2)no1)S(=O)(=O)c1nccn1C,test_scaffolds
CCn1ccnc1S(=O)(=O)CC(=O)NCc1cccs1,test_scaffolds
CC(C)CCc1noc(CS(=O)(=O)c2nccs2)n1,test_scaffolds
O=S(=O)(Cc1csc(C2CCCCC2)n1)c1nccs1,test_scaffolds
CCc1nc(CS(=O)(=O)c2nccs2)cs1,test_scaffolds
CC(c1nc(C(C)(C)C)no1)S(=O)(=O)c1nccs1,test_scaffolds
CCCCc1noc(C(C)S(=O)(=O)c2nccs2)n1,test_scaffolds
CC(C)c1nc(CS(=O)(=O)c2nccs2)cs1,test_scaffolds
Cc1noc(C(C)S(=O)(=O)c2nccs2)n1,test_scaffolds
CC(C(=O)NC1CCCC1)S(=O)(=O)c1nccs1,test_scaffolds
COC(C)C(=O)Nc1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
Cc1ccc(NC(=O)COC(C)C)c2cccnc12,test_scaffolds
COc1ccccc1-c1cc(-c2ccc(N)cc2)[nH]n1,test_scaffolds
COC(C)C(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CC(C)c1nnc(NC(=O)CSc2nncs2)s1,test_scaffolds
O=C(NCCOc1ccc2c(c1)OCO2)C1CCC1,test_scaffolds
CCCCOc1ncccc1CNC(=O)c1cc[nH]n1,test_scaffolds
c1cnc(N2CCCN(c3nccs3)CC2)nc1,test_scaffolds
O=C(NCc1coc(-c2cccs2)n1)NC1CCCC1,test_scaffolds
Cc1nc(CSc2nnnn2C(C)(C)C)no1,test_scaffolds
CCCCc1nc(CSc2nnnn2C)no1,test_scaffolds
CC(C)OCc1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
CC(C)OCc1ccc(CNC(=O)Cc2c[nH]c3ccccc23)cc1,test_scaffolds
CCOc1ccc(NC(=O)NC2CC2)c(C(F)(F)F)c1,test_scaffolds
CC(OCC1CC1)C(=O)Nc1cc(-c2cccs2)n[nH]1,test_scaffolds
CC(OCC1CC1)C(=O)NC1CCc2cc(F)ccc21,test_scaffolds
COC(C)C(=O)Nc1nc(-c2ccc(F)c(Cl)c2)cs1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(Cl)ccc1SC,test_scaffolds
O=C(CC(F)(F)F)Nc1ccc(-n2cc[nH]c2=O)cc1,test_scaffolds
CC(OCC1CC1)C(=O)NC1CCc2c(F)cccc21,test_scaffolds
Cc1ccc(NC(=O)c2cnns2)cc1NS(C)(=O)=O,test_scaffolds
CCc1[nH]c(=NS(=O)(=O)c2ccc(N)cc2)sc1C,test_scaffolds
CC(C)OCc1cccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)c1,test_scaffolds
CC(C)OCc1cccc(CNC(=O)Cc2c[nH]c3ccccc23)c1,test_scaffolds
CC(C)OCc1cccc(CNC(=O)Cc2ccccc2F)c1,test_scaffolds
Cc1nc(C(C)NC(C)Cc2ccsc2)cs1,test_scaffolds
COCc1nc(C(=O)NCC(=O)NC2CC2)cs1,test_scaffolds
N#Cc1cccc(C(=O)N2CCCC(C(=O)NCC3CC3)C2)c1,test_scaffolds
COc1ccc(C(=O)N2CCCC(C(=O)NCC3CC3)C2)cc1OC,test_scaffolds
O=C(NCC1CC1)C1CCCN(C(=O)c2cc(F)cc(F)c2)C1,test_scaffolds
CS(=O)(=O)N1CCC(c2nc3ccccc3s2)C1,test_scaffolds
Fc1ccc(CN2CCC(c3nc4ncccc4[nH]3)C2)cc1F,test_scaffolds
FC(F)(F)c1ccc(CN2CCC(c3nc4ncccc4[nH]3)C2)cc1,test_scaffolds
c1csc(CN2CCC(c3nc4ccccc4o3)C2)c1,test_scaffolds
c1ccc(-c2nnc(C3CCN(Cc4ccco4)C3)o2)cc1,test_scaffolds
OCc1ccc(CN2CCC(c3nnc(-c4ccccc4)o3)C2)o1,test_scaffolds
Cc1ccc(CN2CCC(c3nnc(-c4ccccc4)o3)C2)o1,test_scaffolds
c1ccc(-c2nnc(C3CCN(Cc4ccncc4)C3)o2)cc1,test_scaffolds
Clc1ccc(-c2nnc(C3CCN(Cc4ccco4)C3)o2)cc1,test_scaffolds
Cc1ccc(CN2CCC(c3nnc(-c4ccc(Cl)cc4)o3)C2)o1,test_scaffolds
Clc1ccc(-c2nnc(C3CCN(Cc4ccncc4)C3)o2)cc1,test_scaffolds
c1coc(-c2nnc(C3CCN(Cc4cccs4)C3)o2)c1,test_scaffolds
c1cncc(CN2CCC(c3nnc(-c4ccncc4)o3)C2)c1,test_scaffolds
c1ccc2oc(CN3CCC(c4nnc(-c5ccncc5)o4)C3)cc2c1,test_scaffolds
c1ccc(CN2CCC(c3nnc(-c4cccnc4)o3)C2)nc1,test_scaffolds
c1ccc(Cc2nnc(C3CCN(Cc4ccco4)C3)o2)cc1,test_scaffolds
Cc1ccc(CN2CCC(c3nnc(Cc4ccccc4)o3)C2)o1,test_scaffolds
c1ccc(Cc2nnc(C3CCN(Cc4ccncc4)C3)o2)cc1,test_scaffolds
Cc1ccc(-c2nnc(C3CCN(Cc4ccco4)C3)o2)cc1,test_scaffolds
Cc1ccc(-c2nnc(C3CCN(Cc4ccc(CO)o4)C3)o2)cc1,test_scaffolds
Cc1ccc(-c2nnc(C3CCN(Cc4ccc(C)o4)C3)o2)cc1,test_scaffolds
Cc1ccc(-c2nnc(C3CCN(Cc4ccncc4)C3)o2)cc1,test_scaffolds
COc1ccccc1-c1nnc(C2CCN(Cc3ccco3)C2)o1,test_scaffolds
COc1ccccc1-c1nnc(C2CCN(Cc3ccc(C)o3)C2)o1,test_scaffolds
COc1ccccc1-c1nnc(C2CCN(Cc3ccncc3)C2)o1,test_scaffolds
COc1ccc(-c2nnc(C3CCN(Cc4ccco4)C3)o2)cc1,test_scaffolds
COc1ccc(-c2nnc(C3CCN(Cc4ccncc4)C3)o2)cc1,test_scaffolds
O=C(NCC1CC1)C1CCCN(C(=O)c2ccccc2F)C1,test_scaffolds
CN(C)c1ccc(-c2nnc(C3CCN(Cc4ccco4)C3)o2)cc1,test_scaffolds
CN(C)c1ccc(-c2nnc(C3CCN(Cc4ccncc4)C3)o2)cc1,test_scaffolds
COc1cccc(C(=O)N2CCCC(C(=O)NCC3CC3)C2)c1,test_scaffolds
Cn1cncc1-c1nnc(C2CCN(Cc3ccncc3)C2)o1,test_scaffolds
Fc1ccccc1-c1nnc(C2CCN(Cc3ccco3)C2)o1,test_scaffolds
OCc1ccc(CN2CCC(c3nnc(-c4ccccc4F)o3)C2)o1,test_scaffolds
Cc1ccc(CN2CCC(c3nnc(-c4ccccc4F)o3)C2)o1,test_scaffolds
Fc1ccccc1-c1nnc(C2CCN(Cc3ccncc3)C2)o1,test_scaffolds
Cn1cncc1-c1nnc(C2CCN(C(=O)c3ccccc3)C2)o1,test_scaffolds
N#Cc1ccc(C(=O)N2CCCC(C(=O)NCC3CC3)C2)cc1,test_scaffolds
CC(C)(C)c1nnc(C2CCN(C(=O)c3ccccn3)C2)o1,test_scaffolds
O=C(NCC1CC1)C1CCCN(C(=O)c2ccc(F)cc2Cl)C1,test_scaffolds
O=C(c1cccs1)N1CCC(c2nnc(Cc3ccccc3)o2)C1,test_scaffolds
O=C(C1CCCCC1)N1CCC(c2nnc(-c3cccnc3)o2)C1,test_scaffolds
Cn1c(C2CCN(Cc3ccccn3)C2)nc2ccccc21,test_scaffolds
O=C(NCC1CC1)C1CCCN(C(=O)c2cccc(F)c2)C1,test_scaffolds
COc1cc(OC)cc(C(=O)N2CCCC(C(=O)NCC3CC3)C2)c1,test_scaffolds
Cc1ccc(C)c(C(=O)N2CCCC(C(=O)NCC3CC3)C2)c1,test_scaffolds
O=C(NCC1CC1)C1CCCN(C(=O)c2ccccc2Cl)C1,test_scaffolds
O=C(NCC1CC1)C1CCCN(C(=O)c2ccc(F)cc2F)C1,test_scaffolds
Cn1cc(NC(=O)CC(C2CC2)C2CC2)ccc1=O,test_scaffolds
O=C(NCCc1cc(Br)ccc1F)NC1CC1,test_scaffolds
CCCOCC(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CCCOCC(=O)Nc1ccc2oc(C(C)C)nc2c1,test_scaffolds
COc1ccc(C2OC(=O)C(C)C2C)cc1OC,test_scaffolds
Cc1ccc(C(C)NC(=O)c2ccnc(F)c2)s1,test_scaffolds
Cc1ccc(C(C)Nc2ccnc(C(N)=O)c2)s1,test_scaffolds
Nc1nc2cc(Cl)ccc2n1CCc1ccsc1,test_scaffolds
Nc1nc2cccc(Cl)c2n1CCc1ccsc1,test_scaffolds
Nc1nc2c(F)cccc2n1CCc1ccsc1,test_scaffolds
CCc1nc(N2Cc3cccc(N)c3C2)sc1C,test_scaffolds
CCc1nc(N2Cc3ccc(N)cc3C2)sc1C,test_scaffolds
Cc1ccc(C(C)NC(=O)c2ncccc2O)s1,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)NCCc1ccsc1,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)NCCc1ccsc1,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)NC(C)Cc1ccsc1,test_scaffolds
CS(=O)c1ccc(C(=O)N2CCCC(C(=O)NCC3CC3)C2)cc1,test_scaffolds
Cc1ccc(C(C)Nc2c(F)cc(N)cc2F)o1,test_scaffolds
Cc1ccc(C(C)Nc2ccc(Cl)cc2N)o1,test_scaffolds
Cc1ccc(C(C)Nc2c(N)cccc2Cl)o1,test_scaffolds
Cc1ccc(CNC(=O)CCc2c(C)nn(C)c2C)cn1,test_scaffolds
Cc1cnc(NC(=O)N2CCc3ccccc3C2)s1,test_scaffolds
COc1cc(Br)cc(C)c1NC(=O)NCC1CCCO1,test_scaffolds
NC(=O)Cc1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
CCn1cc(NC(=O)NC2CCCCC2)ccc1=O,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)NC2CCCC2)cn1,test_scaffolds
Cc1nc(NC(=O)N2CCn3cccc3C2C)oc1C,test_scaffolds
Cc1csc(NC(=O)NCCC(=O)NC2CCCC2)n1,test_scaffolds
Cc1csc(NC(=O)NCc2cnn(C)c2)n1,test_scaffolds
Cc1nc(NC(=O)NC2CC2c2ccccc2)oc1C,test_scaffolds
O=C(NCCCc1nc2ccccc2[nH]1)NC1CC1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cccc(C#N)c1,test_scaffolds
CC(C(=O)Nc1ccn(CC(N)=O)n1)n1ccnc1,test_scaffolds
COc1ccc(NC(=O)CCOc2ccccc2F)cc1F,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccc(OC)c(F)c2)cc1,test_scaffolds
CCOc1ccc(Cl)c(C(=O)NCc2sccc2C)n1,test_scaffolds
CCSc1cc(C(=O)NCc2sccc2C)ccn1,test_scaffolds
COc1cccc(OCC(=O)NCc2sccc2C)c1,test_scaffolds
COCCN(C)C(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
COCCN(C)C(=O)c1cc(C)nc2cc(Br)ccc12,test_scaffolds
CN(C)c1c(Cl)cccc1NC(=O)c1cnns1,test_scaffolds
CN(C(=O)Cn1nc(-c2cccs2)oc1=O)C1CC1,test_scaffolds
CN(C(=O)C1CCN(C(=O)NC2CC2)CC1)C1CC1,test_scaffolds
CC1CC1C(=O)Nc1cccc(C(=O)N(C)C2CC2)c1,test_scaffolds
CN(C(=O)c1csc(-c2ccccc2F)n1)C1CC1,test_scaffolds
CN(C(=O)c1csc(-c2cc(Br)cs2)n1)C1CC1,test_scaffolds
CN(C(=O)c1c[nH]c(C(=O)N2CCCC2)c1)C1CC1,test_scaffolds
CN(C(=O)c1csc(-c2cccc(Cl)c2)n1)C1CC1,test_scaffolds
CCN(CC)c1ncc(Cl)c(C(=O)NCC2CC2C)n1,test_scaffolds
CC1CC1CNC(=O)c1cc2sc(N(C)C)nc2s1,test_scaffolds
Cc1nc2ccccc2n1CC(=O)NCC1CC1C,test_scaffolds
CC1CC1CNC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
NC(=O)Nc1cccc(C(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
NC(=O)c1ccc(C(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
Cc1n[nH]c(C(=O)N(C)CC2CCCCC2)c1Br,test_scaffolds
COC(=O)C1(NC(=O)c2cnn(C)c2C)CCCC1,test_scaffolds
COC(=O)C1(NC(=O)CCN2CCOC2=O)CCCC1,test_scaffolds
COC(=O)C1(NC(=O)c2scnc2C)CCCC1,test_scaffolds
Cc1cccc(OCCNC(=O)c2csnn2)c1,test_scaffolds
COc1ccc(CC(=O)NC2(C)CCCC2)c(OC)c1,test_scaffolds
CC1(NC(=O)c2ccc3c(c2)NC(=O)CS3)CCCC1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)NC3(C)CCCC3)c2n1,test_scaffolds
CCC(NC(=O)Cc1c(C)nn(C)c1C)c1cccs1,test_scaffolds
CC(Cn1cccn1)NC(=O)NCc1ccc(C(N)=O)cc1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NCC2CCCCO2)s1,test_scaffolds
O=C(NCC1CCCCO1)C1(c2ccccc2)CCC1,test_scaffolds
CC(Sc1ncccn1)C(=O)NCC1CCCCO1,test_scaffolds
CN(CC1CC1)C(=O)c1ccc(S(=O)(=O)NC2CC2)o1,test_scaffolds
CN(CC1CC1)C(=O)c1ccc(N2CCNC2=O)cc1,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc(C(N)=O)cc1,test_scaffolds
Cc1occc1CN(C)C(=O)c1cccc(C(N)=O)c1,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc2cc[nH]c2c1,test_scaffolds
CC(C)Oc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,test_scaffolds
CCC(NC(=O)c1cnc2ccccn2c1=O)C(C)C,test_scaffolds
CC(CN1CCCC1=O)NC(=O)c1csnn1,test_scaffolds
CC1CCCCC1N(C)C(=O)CNC(=O)NC1CC1,test_scaffolds
CC1CC1CNc1ccc2nnc(C(F)(F)F)n2n1,test_scaffolds
COc1ccnc(NCc2cc(F)ccc2Br)n1,test_scaffolds
Nc1ncn(CC(=O)Nc2nc(C3CC3)cs2)n1,test_scaffolds
Cc1sc(C(=O)Nc2nc(C3CC3)cs2)cc1N,test_scaffolds
Nc1ccsc1C(=O)Nc1nc(C2CC2)cs1,test_scaffolds
Nc1ccc(Cl)c(C(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
Nc1cc(Cl)ccc1C(=O)NC(C1CC1)C1CC1,test_scaffolds
Nc1ccc(C(=O)NC(C2CC2)C2CC2)c(Cl)c1,test_scaffolds
Nc1ccc(Cl)cc1C(=O)NC(C1CC1)C1CC1,test_scaffolds
Nc1cc(C(=O)NC(C2CC2)C2CC2)ccc1Br,test_scaffolds
Nc1csc(S(=O)(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
Cn1c(NCC2CCCCO2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
CN(C)S(=O)(=O)c1ccc(CNc2ncccn2)cc1,test_scaffolds
CCc1cc2c(N3CCCC3C(=O)NC)ncnc2s1,test_scaffolds
CNC(=O)C1CCCN1c1ncnc2sccc12,test_scaffolds
CN(CCc1ccccc1)Cc1nc(N)nc(N)n1,test_scaffolds
CC(C)c1csc(N2Cc3cccc(N)c3C2)n1,test_scaffolds
CC(C)c1csc(N2Cc3ccc(N)cc3C2)n1,test_scaffolds
O=C(Nc1nc(C2CC2)cs1)c1ncccc1O,test_scaffolds
COCCNc1nnc(Sc2nc3ccccc3s2)s1,test_scaffolds
c1ccc2sc(NCc3nnc4ccccn34)nc2c1,test_scaffolds
O=S(=O)(Oc1ccccc1)c1cccc2cnccc12,test_scaffolds
O=S(=O)(NCC1CCOC1)c1cccc2cnccc12,test_scaffolds
COCCN(C)S(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
CC1CCCC(NS(=O)(=O)CCc2ccccn2)C1,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccc(S(N)(=O)=O)cc1F,test_scaffolds
CC1CC1CNS(=O)(=O)c1c(F)cc(F)cc1F,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1,test_scaffolds
COC(=O)c1ccc(F)c(S(=O)(=O)NCC2CC2C)c1,test_scaffolds
CC1CC1CNS(=O)(=O)c1cccc(C(=O)N(C)C)c1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NCC1CC1C,test_scaffolds
CC(=O)Nc1cccc(S(=O)(=O)NCC2CC2C)c1,test_scaffolds
COc1cc(C)c(S(=O)(=O)NCC2CC2C)cc1C,test_scaffolds
COc1ccc(S(=O)(=O)NCC2CC2C)c(C)c1,test_scaffolds
CCS(=O)(=O)c1ccc(S(=O)(=O)NCC2CC2C)cc1,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccc(F)c(S(C)(=O)=O)c1,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccc(F)cc1Br,test_scaffolds
CC1CC1CNS(=O)(=O)c1ccc(Cl)c(C#N)c1,test_scaffolds
O=S(=O)(NCC1CCC1)c1cccc2cnccc12,test_scaffolds
CCc1ccc(S(=O)(=O)NC(C2CC2)C2CC2)s1,test_scaffolds
CC1(NS(=O)(=O)c2cccc3cnccc23)CCCC1,test_scaffolds
CCCN(CC1CCCCC1)S(=O)(=O)c1cn[nH]c1,test_scaffolds
CN(C)C(=O)c1cccc(S(=O)(=O)N(C)CC2CC2)c1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)CC1CC1,test_scaffolds
CC(=O)Nc1cccc(S(=O)(=O)N(C)CC2CC2)c1,test_scaffolds
CN(CC1CC1)S(=O)(=O)c1ccc(F)c(S(C)(=O)=O)c1,test_scaffolds
COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)CC2CC2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC2CC2)cc1C(N)=O,test_scaffolds
CN(CC1CC1)S(=O)(=O)c1ccc(Cl)c(C#N)c1,test_scaffolds
CN(CC1CC1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CN(CC1CC1)S(=O)(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
CN(CC1CC1)S(=O)(=O)c1ccc(C(N)=O)cc1,test_scaffolds
CNC(=O)c1ccc(S(=O)(=O)N(C)CC2CC2)cc1,test_scaffolds
COC(=O)c1ccc(C)c(S(=O)(=O)N(C)CC2CC2)c1,test_scaffolds
CC(CN1CCCC1=O)NS(=O)(=O)N1CCCCCC1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(C)c(Cl)c1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)cc1C,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1cccc(Cl)c1C,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1cc(F)ccc1C,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1cccc(Cl)c1F,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(F)cc1C,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1cc(F)cc(F)c1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1cccc(Cl)c1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1c(F)cccc1F,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1cc(F)ccc1F,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1cccc(C)c1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1cc(C)ccc1C,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(C)c(C)c1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(F)c(Cl)c1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1C,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1Cl,test_scaffolds
CCC(NC(=O)NC1CC1)c1ccc2c(c1)OCCO2,test_scaffolds
CC(CN1CCCC1=O)NC(=O)NCCc1ccco1,test_scaffolds
O=C(NCCSc1ccccc1)N1CC2CCC1C2,test_scaffolds
O=C(COc1ccccc1)NCC(=O)Nc1ccc(Cl)c(F)c1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)NCC1CCCCO1,test_scaffolds
CCC(NC(=O)NC(C)C1CC1)c1cccs1,test_scaffolds
O=C(NCCNC(=O)c1ccoc1)NCc1ccsc1,test_scaffolds
CC1CC1CNC(=O)NCCC(=O)NC1CCCC1,test_scaffolds
CC1CCCC(NC(=O)NC(C)Cc2ccsc2)C1,test_scaffolds
CC1CCCC(NC(=O)NCCc2ccsc2)C1,test_scaffolds
CC1CCCC(NC(=O)N(C)Cc2cscn2)C1,test_scaffolds
CCc1nc(CN(C)C(=O)NC2CCCC(C)C2)cs1,test_scaffolds
O=C1COc2ccc(C(=O)Nc3ccc(Cl)c(F)c3)cc2N1,test_scaffolds
Cc1nc(CCNC(=O)NCC(O)c2ccc(F)c(F)c2)cs1,test_scaffolds
COCC(=O)N1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
COCC(=O)N1CCN(C(=O)c2sccc2-c2ccccc2)CC1,test_scaffolds
COCC(=O)N1CCN(C(=O)CC2C=CCC2)CC1,test_scaffolds
COCC(=O)N1CCN(C(=O)c2ccn(C)c(=O)c2)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)NCC2CC2C)CC1,test_scaffolds
Cc1ccc(C(C)NC(=O)NCC2CC2C)s1,test_scaffolds
CC(C)(C)CCNC(=O)c1cc(-c2cccnc2)on1,test_scaffolds
Cc1ccsc1CNC(=O)CNC(=O)c1ccsc1,test_scaffolds
COC(=O)c1cccc(C(=O)NCc2sccc2C)n1,test_scaffolds
COCCN(C)C(=O)c1cnc2ccccn2c1=O,test_scaffolds
Nc1nccnc1C(=O)NCCc1ccc(O)cc1,test_scaffolds
CN(CC(N)=O)C(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
CN(CC(N)=O)C(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
CN(CC(N)=O)C(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
Cc1cc(C(=O)N(C)CC(N)=O)c2ccc(Br)cc2n1,test_scaffolds
CN(CC(N)=O)C(=O)c1ccc(-c2cccc(Cl)c2)s1,test_scaffolds
CN(CC(N)=O)C(=O)c1cc(-c2cccnc2)on1,test_scaffolds
Cc1ccc(-c2nc(C(=O)N(C)CC(N)=O)cs2)o1,test_scaffolds
Cc1ccc2cc(C(=O)N(C)CC(N)=O)c(C)nc2c1,test_scaffolds
CN(CC(N)=O)C(=O)c1ccc(-c2ccccc2F)s1,test_scaffolds
Cc1cc(C(=O)N(C)CC(N)=O)c2ccc(F)cc2n1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)N(C)CC(N)=O)cs2)o1,test_scaffolds
CN(CC(N)=O)C(=O)c1cnc2ccccn2c1=O,test_scaffolds
Cc1nc2cc(F)ccc2cc1C(=O)N(C)CC(N)=O,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N(C)CC(N)=O)cc2c1,test_scaffolds
CN(CC(N)=O)C(=O)C1CC2CCCC(C1)C2=O,test_scaffolds
O=C(Cc1ccc(F)c(Br)c1)NCc1cccc(O)c1,test_scaffolds
O=C(Cc1c(Cl)cccc1Cl)NCc1cccc(O)c1,test_scaffolds
O=C(Cc1ccc(Cl)c(Cl)c1)NCc1cccc(O)c1,test_scaffolds
O=C(Cc1ccc(Cl)cc1Cl)NCc1cccc(O)c1,test_scaffolds
CC1(C(=O)NCc2cccc(O)c2)CC1(Cl)Cl,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1cccc(O)c1,test_scaffolds
CCOc1ccccc1CN(C)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CN(C(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C1CC1,test_scaffolds
COCCOc1ccc(NC(=O)c2cnns2)c(C)c1,test_scaffolds
CC1CC1CNC(=O)c1cnc(C(C)(C)C)s1,test_scaffolds
COC(=O)c1cccc(C(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
O=C(NCCCc1nc2ccccc2[nH]1)c1cnn[nH]1,test_scaffolds
O=C(NCCCc1nc2ccccc2[nH]1)C1CCCO1,test_scaffolds
COC(=O)c1cc(CN(C)C(=O)c2cc[nH]n2)oc1C,test_scaffolds
CC(=O)NCc1nc(-c2ccc(Cl)cc2)c(C)s1,test_scaffolds
CCCC(=O)NCc1nc(-c2ccc(Cl)cc2)c(C)s1,test_scaffolds
CCC(=O)NCc1nc(-c2ccc(Cl)cc2)c(C)s1,test_scaffolds
Cc1noc(C2CCCN(C(=O)c3cnns3)C2)n1,test_scaffolds
Cc1noc(C2CCCN(C(=O)c3ccccn3)C2)n1,test_scaffolds
Cc1noc(C2CCCN(C(=O)C3(C)CC3(Cl)Cl)C2)n1,test_scaffolds
CCC(NC(=O)CNC(=O)c1ccsc1)c1cccs1,test_scaffolds
O=C(CCc1ccccc1Br)NCC1CCCCO1,test_scaffolds
O=C(NCC1CCCCO1)c1ccc2c(c1)CCCC2,test_scaffolds
O=C(NCC1CCCCO1)c1n[nH]c2ccccc12,test_scaffolds
CN(CC1CC1)C(=O)c1cc2c(cc1O)CCCC2,test_scaffolds
CC(C(=O)NCCNC(=O)c1ccoc1)n1cncn1,test_scaffolds
CC1(C(=O)NCCNC(=O)c2ccoc2)CC1(Cl)Cl,test_scaffolds
Cc1cc(Br)c(O)c(C(=O)N(C)Cc2ccoc2C)c1,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc(N(C)C)cc1,test_scaffolds
CCC(NC(=O)Cc1csc(-c2ccco2)n1)C(C)C,test_scaffolds
CCNC(=O)CN(C)C(=O)c1cccc2cccnc12,test_scaffolds
CC1CCCCC1N(C)C(=O)CNC(=O)c1ccsc1,test_scaffolds
CCC(NC(=O)c1csc(S(N)(=O)=O)c1)c1cccs1,test_scaffolds
COc1ccc(CCC(=O)NCC2CCCCO2)cc1,test_scaffolds
O=C(CCC(=O)c1cccs1)NCC1CCCCO1,test_scaffolds
Cc1ccc2oc(C(=O)NCC3CCCCO3)cc2c1,test_scaffolds
O=C(NCC1CCCCO1)c1cc2cccc(Br)c2o1,test_scaffolds
CC1CC1CNC(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
CC(C)(C)CCSc1nc2ccc(N)cc2o1,test_scaffolds
CC(C)(C)CCSc1nc2cc(N)ccc2o1,test_scaffolds
CC(C)(C)CCS(=O)c1nc2ccc(N)cc2o1,test_scaffolds
CC(C)(C)CCS(=O)c1nc2cc(N)ccc2o1,test_scaffolds
CC(C)OCCSc1nc2ccc(N)cc2o1,test_scaffolds
CC(C)OCCSc1nc2cc(N)ccc2o1,test_scaffolds
CC(C)OCCS(=O)c1nc2ccc(N)cc2o1,test_scaffolds
CC(C)OCCS(=O)c1nc2cc(N)ccc2o1,test_scaffolds
CCN(CC(C)C)C(=O)Nc1cccc2ncccc12,test_scaffolds
COCCN(C)C(=O)Nc1cccc2ncccc12,test_scaffolds
COCCN(C)C(=O)Nc1ccc(Cl)c2cccnc12,test_scaffolds
COc1ccc(NC(=O)N(CC(C)C)C2CC2)cc1F,test_scaffolds
CC1CC1CNC(=O)Nc1ccc2nccnc2c1,test_scaffolds
CCCCOCCSc1nc2ccc(N)cc2o1,test_scaffolds
CCCCOCCSc1nc2cc(N)ccc2o1,test_scaffolds
CCN(C(=O)Nc1cccc(Cl)c1N(C)C)C1CC1,test_scaffolds
CCCNC(=O)NCCc1cccc2cccnc12,test_scaffolds
CCCNC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CC(C)CNC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCCNC(=O)N1CCN(Cc2ccccc2C)CC1,test_scaffolds
CCCNC(=O)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
CCCNC(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
Cc1cc(CN2CCN(C(=O)NCC(C)C)CC2)on1,test_scaffolds
CCCNC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CCC(C)NC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CC(=O)N1CCC(NC(=O)N(C)CC2CC2)CC1,test_scaffolds
CC(=O)N1CCC(NC(=O)NCC2CCCOC2)CC1,test_scaffolds
CCCNC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
COCCCNC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
CC(C)CNC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
CCC(C)NC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
CC(CN1CCCC1=O)NC(=O)NC(C1CC1)C1CC1,test_scaffolds
CNC(=O)NCc1nc(-c2ccc(Cl)cc2)c(C)s1,test_scaffolds
CCC(NC(=O)NCCc1ccccn1)c1cccs1,test_scaffolds
O=C(NCCc1cccs1)NCC1CCCCO1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)N(C)CC1CC1,test_scaffolds
Cc1sc(=O)n(CC(=O)NCC2CC=CCC2)c1C,test_scaffolds
CC1CC1C(=O)NCCC(=O)NCC1CC=CCC1,test_scaffolds
CC(=O)NC(C(=O)NCC1CC=CCC1)C1CCCC1,test_scaffolds
CC(OCC1CCCO1)C(=O)NCc1ccc(Cl)cc1,test_scaffolds
CC(OCC1CCCO1)C(=O)NCc1cccc(Cl)c1,test_scaffolds
C=CCOC(C)C(=O)Nc1cccc2ncccc12,test_scaffolds
C=CCOC(C)C(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
C=CCOC(C)C(=O)Nc1cnc2ccccc2c1,test_scaffolds
C=CCOC(C)C(=O)Nc1ccc(C)c2ncccc12,test_scaffolds
CC1CC1C(=O)N(CCC(N)=O)Cc1ccccc1,test_scaffolds
COc1ccc(C2=CCN(C(=O)CN3CCCCCC3=O)CC2)cc1,test_scaffolds
C=CCOC(C)C(=O)NCc1ccsc1-n1cccc1,test_scaffolds
NC(=O)Cc1ccc(OCC(=O)NCC2CCC2)cc1,test_scaffolds
O=C(NCC1CCC1)c1nc(OCC2CC2)ccc1Cl,test_scaffolds
CC(Oc1cccc(C#N)c1)C(=O)NCC1CCC1,test_scaffolds
O=C(Cn1ccc2ccc(Cl)cc21)NCC1CCC1,test_scaffolds
CC(C)c1nc(CSc2ncccc2N)cs1,test_scaffolds
CC(C)c1nc(CSc2ccc(N)cn2)cs1,test_scaffolds
NC(=O)c1cccc(OCC(=O)NCC2CCC2)c1,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)NCC1CCC1,test_scaffolds
CCC1CCC(CNC(=O)c2[nH]nc(C)c2Br)CC1,test_scaffolds
CC(=O)NCc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
O=C(Cc1ccc2c(c1)OCO2)NCC1CC=CCC1,test_scaffolds
N#Cc1cccc(OCC(=O)NCC2CC=CCC2)c1,test_scaffolds
O=C(NCC1CC=CCC1)c1cn2cccnc2n1,test_scaffolds
CC(NC(=O)c1cccs1)C(=O)NCC1CC=CCC1,test_scaffolds
Cc1ccc(C(=O)NCC(=O)NCC2CC=CCC2)s1,test_scaffolds
O=C(c1csnn1)N1CCN(c2ccc(Cl)cc2)CC1,test_scaffolds
Cc1cc(C)nc(NCC(O)c2cccc(F)c2)n1,test_scaffolds
COc1ccnc(NCC(O)c2cccc(F)c2)n1,test_scaffolds
Cc1nc(NCC2CC=CCC2)c2cnn(C)c2n1,test_scaffolds
O=C1CC(Nc2cccc(F)n2)CN1c1ccccc1,test_scaffolds
Clc1ccc(N2CCN(c3ncccn3)CC2)cc1,test_scaffolds
CC(C)N(CC(=O)NCc1ccco1)c1ccccc1,test_scaffolds
CC1CC(N2CCN(c3ccc(Cl)cc3)CC2)C(=O)O1,test_scaffolds
O=C1OCCC1N1CCN(c2ccc(Cl)cc2)CC1,test_scaffolds
O=S(=O)(NCc1ccc2ccccc2c1)c1cn[nH]c1,test_scaffolds
CCC1CCC(CNS(=O)(=O)c2cnn(C)c2)CC1,test_scaffolds
O=S(=O)(NCC1CC=CCC1)c1c(F)cc(F)cc1F,test_scaffolds
COc1ccc(S(=O)(=O)NCC2CC=CCC2)c(C)c1,test_scaffolds
COc1ccc(S(=O)(=O)NCC2CC=CCC2)cc1Cl,test_scaffolds
COc1ccc(S(=O)(=O)NCC2CC=CCC2)cc1F,test_scaffolds
Cc1ccc(S(=O)(=O)NCC2CC=CCC2)cc1F,test_scaffolds
Cc1ccc(F)c(S(=O)(=O)NCC2CC=CCC2)c1,test_scaffolds
Cc1ccc(F)cc1S(=O)(=O)NCC1CC=CCC1,test_scaffolds
N#Cc1cc(S(=O)(=O)NCC2CC=CCC2)ccc1Cl,test_scaffolds
O=S(=O)(NCC1CC=CCC1)N1CCCCCC1,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)NCC1CC=CCC1,test_scaffolds
NC(=O)c1ccc(S(=O)(=O)NCC2CC=CCC2)cc1,test_scaffolds
O=S(=O)(NCC1CC=CCC1)c1cc(F)cc(F)c1,test_scaffolds
O=S(=O)(NCC1CC=CCC1)c1cccc(Cl)c1,test_scaffolds
N#Cc1cccc(S(=O)(=O)NCC2CC=CCC2)c1,test_scaffolds
O=S(=O)(NCC1CC=CCC1)c1ccc(F)cc1F,test_scaffolds
O=S(=O)(NCC1CC=CCC1)c1cccc(F)c1,test_scaffolds
O=S(=O)(NCC1CC=CCC1)c1ccc(F)c(F)c1,test_scaffolds
O=S(=O)(NCC1CC=CCC1)c1c(F)cccc1F,test_scaffolds
N#Cc1ccc(S(=O)(=O)NCC2CC=CCC2)cc1,test_scaffolds
O=S(=O)(NCC1CC=CCC1)c1cc(F)ccc1F,test_scaffolds
Cc1cc(S(=O)(=O)NCC2CC=CCC2)c(C)s1,test_scaffolds
O=S(=O)(NCC1CC=CCC1)c1ccc(Cl)cc1,test_scaffolds
O=S(=O)(NCC1CC=CCC1)c1ccccc1,test_scaffolds
COc1ccc(S(=O)(=O)NCC2CC=CCC2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC2CC=CCC2)cc1,test_scaffolds
COc1ccccc1S(=O)(=O)NCC1CC=CCC1,test_scaffolds
O=S(=O)(NCC1CC=CCC1)c1ccc(F)c(F)c1F,test_scaffolds
O=S(=O)(NCC1CC=CCC1)c1ccccc1Cl,test_scaffolds
Cc1cccc(S(=O)(=O)NCC2CC=CCC2)c1,test_scaffolds
O=C1c2ccccc2NC(C2CCOC2)N1C1CC1,test_scaffolds
O=C(NCC(O)c1cccc(F)c1)Nc1ccccc1,test_scaffolds
N#Cc1cccc(NC(=O)NCC2CC=CCC2)c1,test_scaffolds
NC(=O)c1ccc(NC(=O)NCC2CC=CCC2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)NCC2CC=CCC2)cc1,test_scaffolds
COc1ccc(NC(=O)NCC2CC=CCC2)cc1,test_scaffolds
COc1cccc(NC(=O)NCC2CC=CCC2)c1,test_scaffolds
O=C(NCC(O)c1ccccc1C(F)(F)F)NC1CC1,test_scaffolds
Cc1ccc(C(C)NC(=O)NCC2CC=CCC2)o1,test_scaffolds
C=CCOC(C)C(=O)Nc1ccc2ccccc2n1,test_scaffolds
C=CCOC(C)C(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
C=CCOC(C)C(=O)Nc1cccc2cccnc12,test_scaffolds
CC(Cc1cccc(F)c1)C(=O)Nc1c[nH]ccc1=O,test_scaffolds
C=CCOC(C)C(=O)Nc1ccc2oc(CC)nc2c1,test_scaffolds
CC(C)(C)c1ncc(C(=O)NCC2CCC2)s1,test_scaffolds
COc1ccc(SC(C)C(=O)NCC2CCC2)cc1,test_scaffolds
CS(=O)(=O)c1cccc(OCC(=O)NCC2CCC2)c1,test_scaffolds
CCC1CCC(CNC(=O)c2n[nH]c(=O)[nH]2)CC1,test_scaffolds
CCC1CCC(CNC(=O)C(C)Sc2nncs2)CC1,test_scaffolds
CC(OCC1CCCO1)C(=O)Nc1cc(C2CC2)n[nH]1,test_scaffolds
Nc1nccnc1C(=O)NCC(O)c1cccc(F)c1,test_scaffolds
Cc1cnc(C(=O)NCC(O)c2cccc(F)c2)cn1,test_scaffolds
O=C(NCC(O)c1cccc(F)c1)c1cnccn1,test_scaffolds
CS(=O)(=O)N1CCCCC1C(=O)NCC1CC=CCC1,test_scaffolds
Cn1c(C(=O)NCC2CC=CCC2)cc2ccccc21,test_scaffolds
Cc1nn(CC(=O)NCC2CC=CCC2)c(C)c1Cl,test_scaffolds
CN(CC(=O)NCC1CC=CCC1)C(=O)c1cccs1,test_scaffolds
COc1ccc(OCC(=O)NCC2CC=CCC2)cc1,test_scaffolds
O=C(NCC1CC=CCC1)c1ccc2[nH]nnc2c1,test_scaffolds
Cc1csc(=O)n1CC(=O)NCC1CC=CCC1,test_scaffolds
O=C(NC1CC(=O)N(c2ccccc2)C1)c1cnns1,test_scaffolds
Nc1nccnc1C(=O)NCCc1cc(Cl)cc(Cl)c1,test_scaffolds
COc1ccccc1OCC(=O)NCC1CC=CCC1,test_scaffolds
O=C(NCC1CC=CCC1)c1cnc2sccn2c1=O,test_scaffolds
COc1ccccc1NC(=O)NCC1CC=CCC1,test_scaffolds
O=C(NCC1CC=CCC1)Nc1ccc(F)cc1F,test_scaffolds
O=C(NCC1CC=CCC1)Nc1cc(F)ccc1F,test_scaffolds
O=C(NCC1CC=CCC1)Nc1c(F)cccc1F,test_scaffolds
O=C(NCC1CC=CCC1)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)NCC1CC=CCC1,test_scaffolds
NC(=O)c1cccc(NC(=O)NCC2CC=CCC2)c1,test_scaffolds
O=C(NCC1CC=CCC1)Nc1cc(F)cc(F)c1,test_scaffolds
C#Cc1cccc(NC(=O)NCC2CC=CCC2)c1,test_scaffolds
CN(C)c1ccccc1NC(=O)NCC1CC=CCC1,test_scaffolds
COc1cc(F)ccc1NC(=O)NCC1CC=CCC1,test_scaffolds
COCc1ccccc1NC(=O)NCC1CC=CCC1,test_scaffolds
COc1ccc(NC(=O)NCC2CC=CCC2)cc1F,test_scaffolds
CC(=O)N1CCC(NC(=O)NCC2CC=CCC2)CC1,test_scaffolds
O=C(NCCN1CCOCC1)NCC1CC=CCC1,test_scaffolds
O=C(NCCc1cc(Cl)cc(Cl)c1)NC1CC1,test_scaffolds
Cn1nnnc1SCCCS(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CC1CC(Sc2nc3cc(Cl)ccc3s2)C(=O)O1,test_scaffolds
Cc1cnn(CC(=O)N2CCc3cc(Br)ccc32)c1,test_scaffolds
Cc1cc(C)n(CC(=O)N2CCc3cc(Br)ccc32)n1,test_scaffolds
COCCOc1c(Cl)cccc1NC(=O)c1cnns1,test_scaffolds
CC(=O)Nc1cc(NC(=O)c2cnns2)c(F)cc1F,test_scaffolds
COc1cc(C)ccc1NC(=O)c1c(C)noc1C,test_scaffolds
CN(C(=O)CNc1ccccc1-c1ccccc1)C1CC1,test_scaffolds
COCCCC(=O)Nc1ccccc1-c1cccs1,test_scaffolds
CCc1sc(C(=O)Nc2cccnc2N(C)C)cc1C,test_scaffolds
CN(C)c1ncccc1NC(=O)Cc1ccsc1,test_scaffolds
Cc1ccc(CC(=O)Nc2cccnc2N(C)C)s1,test_scaffolds
CC(C)c1ccsc1C(=O)Nc1cccnc1N(C)C,test_scaffolds
CN(C)c1ncccc1NC(=O)C1COCCO1,test_scaffolds
Cc1ccc(C)c(N(C)C(=O)Cn2c(C)csc2=O)c1,test_scaffolds
Cc1ccc(C)c(N(C)C(=O)c2c(C)noc2C)c1,test_scaffolds
Cc1cc(C)cc(N(C)C(=O)Cn2c(C)csc2=O)c1,test_scaffolds
Cc1cc(C)cc(N(C)C(=O)c2c(C)noc2C)c1,test_scaffolds
Cc1cccc(N(C)C(=O)Cn2c(C)csc2=O)c1C,test_scaffolds
Cc1cccc(N(C)C(=O)c2c(C)noc2C)c1C,test_scaffolds
COc1cc(CNC(=O)C2(C)CC2(Cl)Cl)ccc1C,test_scaffolds
CSc1ccc(Cl)cc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
CSc1ccc(Cl)cc1NC(=O)C1COCCO1,test_scaffolds
CCOc1c(Cl)cccc1NC(=O)c1c(C)noc1C,test_scaffolds
CCOc1c(Cl)cccc1NC(=O)c1cnns1,test_scaffolds
O=C(NC1CCCOc2ccc(F)cc21)c1cnns1,test_scaffolds
O=C(NC1CCOc2c(Cl)cccc21)c1ccccc1,test_scaffolds
CC(C)CC(NC(=O)C1COCCO1)c1cccs1,test_scaffolds
CCn1c(C)cc(C(=O)Nc2ccc3c(c2)OC(C)(C)O3)c1C,test_scaffolds
CN(C(=O)CSc1nnnn1-c1ccc(O)cc1)C1CC1,test_scaffolds
O=C(c1ccnc(-n2cncn2)c1)N1CCCCC1,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1ccc(NC(=O)C(C)OCC2CCCCO2)cc1,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1cccc(Cl)c1,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1ccc(Cl)cc1,test_scaffolds
CC1CCCN(C(=O)c2ccnc(-n3cncn3)c2)C1,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1ccccc1F,test_scaffolds
CS(=O)(=O)c1nc(C(=O)NC2CC2)c2ccccn12,test_scaffolds
C=CCCOC(C)C(=O)Nc1cccc2ncccc12,test_scaffolds
Cc1nc(C(=O)N(C)CC(=O)NC2CC2)cs1,test_scaffolds
Cc1nc(C(=O)N2CCCC2c2ccncc2)cs1,test_scaffolds
Cn1cc(NC(=O)c2ccnc(-n3ccnc3)c2)cn1,test_scaffolds
C=CCCOC(C)C(=O)Nc1ccc2ccccc2n1,test_scaffolds
Cc1nc(C(=O)NCCNc2ncc(Cl)cc2Cl)cs1,test_scaffolds
Cc1nc(C(=O)N2CCOC3CCCCC32)cs1,test_scaffolds
Cc1nc(C(=O)Nc2ccc3oc(=O)ccc3c2)cs1,test_scaffolds
Cc1nnc(NC(=O)C(C)OCC2CCCCO2)s1,test_scaffolds
Cc1nc(C2(NC(=O)c3csc(C)n3)CCCC2)no1,test_scaffolds
Cc1nc(C(=O)Nc2nc(C3CC3)cs2)cs1,test_scaffolds
O=C(c1cc(Cl)c[nH]1)N(C1CCCCC1)C1CC1,test_scaffolds
CN(C(=O)Cc1ccc2c(c1)OCO2)C1(C#N)CCC1,test_scaffolds
CC(Sc1ccccc1Cl)C(=O)N(C)C1(C#N)CCC1,test_scaffolds
Cc1nc(C)c(CC(=O)N(C)C2(C#N)CCC2)c(=O)[nH]1,test_scaffolds
CN(CC(=O)N(C)C1(C#N)CCC1)C(=O)c1ccco1,test_scaffolds
COc1cc(Cl)c(C)cc1NCCn1cccn1,test_scaffolds
FC(F)(F)c1ccccc1NCCn1cccn1,test_scaffolds
FC(F)(F)c1cccc(NCCn2cccn2)c1,test_scaffolds
CC(=O)c1cc(C(=O)N(C)C2(C#N)CCC2)n(C)c1,test_scaffolds
Cc1ccnc2nc(C(=O)N(C)C3(C#N)CCC3)nn12,test_scaffolds
FC(F)Sc1ccccc1NCCn1cccn1,test_scaffolds
CN(C(=O)c1cc(Cl)cn1C)C1(C#N)CCC1,test_scaffolds
CN(C(=O)c1cc(Br)c[nH]1)C1(C#N)CCC1,test_scaffolds
COc1ccc(Cl)cc1NCCn1cccn1,test_scaffolds
CN(C(=O)Cc1ccc2c(c1)CCC2)C1(C#N)CCC1,test_scaffolds
CN(C(=O)CSc1ccc(Br)cc1)C1(C#N)CCC1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)N(C)C1(C#N)CCC1,test_scaffolds
Cc1cc(Br)cc(C)c1NCCn1cccn1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)C2(C#N)CCC2)c1C,test_scaffolds
FC(F)Oc1ccccc1NCCn1cccn1,test_scaffolds
Fc1cc(F)c(NCCn2cccn2)c(Br)c1,test_scaffolds
Cc1ccc(C)c(SCC(=O)N(C)C2(C#N)CCC2)c1,test_scaffolds
Cc1nc(C(=O)NCCNc2ncccc2C#N)cs1,test_scaffolds
Cc1cc(C)n(C(C)C(=O)NCC2CCCCO2)n1,test_scaffolds
COCc1c(Br)cccc1NCCn1cccn1,test_scaffolds
CN(C(=O)c1nc(S(C)(=O)=O)n2ccccc12)C1CC1,test_scaffolds
O=C(c1cc[nH]n1)N1CCc2cc(Br)ccc21,test_scaffolds
Cn1cc(Cl)cc1C(=O)NC(C)(C)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)NC(C)(C)c2ccccc2)n1C,test_scaffolds
CC(C)(NC(=O)c1cc(Br)c[nH]1)c1ccccc1,test_scaffolds
CC(C)(NC(=O)c1cc(Cl)c[nH]1)c1ccccc1,test_scaffolds
CCc1ccc(C(=O)NCC(C)CN2CCCC2=O)s1,test_scaffolds
CC(CNC(=O)c1cccs1)CN1CCCC1=O,test_scaffolds
O=C(Nc1cccc(OCC(F)(F)F)c1)c1cnns1,test_scaffolds
O=C(NC1(c2ccc(Br)cc2)CCC1)c1c[nH]nn1,test_scaffolds
COc1cc(C)ccc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
COC(=O)N1CCN(C(=O)c2c(C)oc(C)c2C)CC1,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
Cc1csc(=O)n1CC(=O)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
O=C(c1cn2ccccc2n1)N1CCc2sccc2C1,test_scaffolds
CC1CC(Sc2nnc(SCC(N)=O)s2)C(=O)O1,test_scaffolds
C=CCNc1nnc(SC2CC(C)OC2=O)s1,test_scaffolds
CC(C1CC1)N(C(=O)CNC(=O)NC1CC1)C1CC1,test_scaffolds
CC(C1CC1)N(C(=O)c1cccc2[nH]ncc12)C1CC1,test_scaffolds
O=C(NC1CCSc2ccc(Cl)cc21)c1cnn[nH]1,test_scaffolds
O=C(NCCS(=O)(=O)c1ccc(Cl)cc1)c1ccoc1,test_scaffolds
Cc1cc(C(=O)Nc2cccnc2N(C)C)sc1C,test_scaffolds
CN(C)c1ncccc1NC(=O)C1CC2CCC1C2,test_scaffolds
CN(C)c1ncccc1NC(=O)c1cc(Cl)cn1C,test_scaffolds
CN(C)c1ncccc1NC(=O)Cn1ccccc1=O,test_scaffolds
Cc1ccsc1C(=O)Nc1cccnc1N(C)C,test_scaffolds
Cc1ccc(C(=O)Nc2cccnc2N(C)C)s1,test_scaffolds
O=C(CSc1nncs1)NCCN1CCCCCC1=O,test_scaffolds
O=C(NCCOc1cccc(Cl)c1)c1csnn1,test_scaffolds
Cc1cccc(C)c1OCCNC(=O)c1csnn1,test_scaffolds
CC(C)c1ccc(OCCNC(=O)c2csnn2)cc1,test_scaffolds
CCCOc1cccc(CNC(=O)c2cc(Cl)c[nH]2)c1,test_scaffolds
CCNC(=O)C1(NC(=O)c2csnn2)CCCCC1,test_scaffolds
CCNC(=O)C1(NC(=O)Cc2ccsc2)CCCCC1,test_scaffolds
CNC(=O)C1(NC(=O)c2csnn2)CCCCC1,test_scaffolds
CNC(=O)C1(NC(=O)c2ccc(=O)[nH]c2)CCCCC1,test_scaffolds
CNC(=O)C1(NC(=O)Cc2ccsc2)CCCCC1,test_scaffolds
CNC(=O)C1(NC(=O)c2ccncc2)CCCCC1,test_scaffolds
Cc1ccccc1CC(C)NC(=O)c1cnccn1,test_scaffolds
Cc1ccc(C(C)N(C)C(=O)c2csnn2)s1,test_scaffolds
Cc1cnn(CC(=O)NCC(=O)Nc2ccccc2)c1,test_scaffolds
CNC(=O)c1cc(NC(=O)c2cnns2)ccc1Cl,test_scaffolds
CC(COc1ccccc1)NC(=O)c1csnn1,test_scaffolds
Cc1ccc(C)c(N(C)C(=O)C2CCN(C)C(=O)C2)c1,test_scaffolds
CCc1noc(C)c1C(=O)N(C)c1cc(C)cc(C)c1,test_scaffolds
CCC(CC)C(NC(=O)c1ccncc1)c1cccs1,test_scaffolds
O=C(NCCOc1ccc2c(c1)CCC2)c1ccsc1,test_scaffolds
CC1CC1C(=O)NCCn1nc2ccccn2c1=O,test_scaffolds
CCOC(=O)NC1CCN(C(=O)c2occc2C)CC1,test_scaffolds
CCOC(=O)NC1CCN(C(=O)c2ccc(C)o2)CC1,test_scaffolds
O=C(NCCOc1cccc(Cl)c1Cl)c1csnn1,test_scaffolds
O=C(NCCOc1cccc(Br)c1)c1csnn1,test_scaffolds
C=CCN(Cc1ccccc1F)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CC1CC1C(=O)N1CCC(NC(=O)c2cccs2)CC1,test_scaffolds
CC(c1ccco1)N(C(=O)CNC(=O)C1CC1)C1CC1,test_scaffolds
Cc1c(C(=O)NC2CCCN(S(C)(=O)=O)C2)cnn1C,test_scaffolds
Cc1occc1C(=O)NC1CCCN(S(C)(=O)=O)C1,test_scaffolds
O=C(Nc1cccnc1N1CCCCC1)c1csnn1,test_scaffolds
C#CCN(Cc1ccc(C)cc1)C(=O)c1cc(Br)c[nH]1,test_scaffolds
C#CCN(Cc1ccc(C)cc1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
Cc1cccc(C)c1OCCCNC(=O)c1ccoc1,test_scaffolds
Cc1ccccc1OCCNC(=O)c1csnn1,test_scaffolds
CN(Cc1cccc(C(N)=O)c1)C(=O)C1(C)CC1(Cl)Cl,test_scaffolds
CC(C)CC(NC(=O)c1csnn1)c1cccs1,test_scaffolds
CSc1ccccc1NC(=O)c1c(C)noc1C(C)C,test_scaffolds
COc1cc(CNc2nn3cc(C)nc3s2)ccc1O,test_scaffolds
CC(Nc1ncccn1)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
Cc1cn2nc(NCCN3CCCCCC3=O)sc2n1,test_scaffolds
CS(=O)(=O)Nc1ccccc1CNc1ncccn1,test_scaffolds
COc1ccc(CNc2nn3cc(C)nc3s2)cc1O,test_scaffolds
N#Cc1ccc(NCCOc2cccc(Cl)c2)nc1,test_scaffolds
Cc1cccc(C)c1OCCNc1ccc(C#N)cn1,test_scaffolds
O=C(CNc1nc2ccccc2o1)NCC(F)(F)F,test_scaffolds
COc1ccc(Br)c(CNc2nc(C)cc(C)n2)c1,test_scaffolds
COc1ccc(Br)c(CNc2nccc(OC)n2)c1,test_scaffolds
CC(COc1ccccc1)Nc1ccc2nnnn2n1,test_scaffolds
N#Cc1ccc(NCCOc2cccc(Br)c2)nc1,test_scaffolds
COc1cc(CNc2nn3cc(C)nc3s2)ccc1C,test_scaffolds
COc1ccnc(NCc2ccc(C)c(OC)c2)n1,test_scaffolds
Cc1cc(C)cc(OCCNc2ccc(C#N)cn2)c1,test_scaffolds
CC(Nc1ncnc2sccc12)C(=O)NC1CCCC1,test_scaffolds
Cc1cc(C)nc(N(C)Cc2cccc(C(N)=O)c2)n1,test_scaffolds
COc1ccnc(N(C)Cc2cccc(C(N)=O)c2)n1,test_scaffolds
Cc1cc(CNc2ccc3nc(C(C)C)sc3c2)no1,test_scaffolds
O=C(CN1CCc2cc(Br)ccc21)Nc1nncs1,test_scaffolds
Cc1noc(C)c1CN1CCc2cc(Br)ccc21,test_scaffolds
COC(=O)N1CCN(Cc2ccc(C#N)cc2F)CC1,test_scaffolds
COC(=O)N1CCN(Cc2ccc(C(N)=O)cc2)CC1,test_scaffolds
COC(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
Cc1cc(C)c(CN2CCN(S(C)(=O)=O)CC2)c(C)c1,test_scaffolds
CC(c1ccc(F)cc1F)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
CC(c1cccc(Cl)c1)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
CC1CCN(Cc2noc(C3CC3)n2)c2ccccc21,test_scaffolds
CC(CC#N)N1CCN(C(=O)Oc2ccccc2)CC1,test_scaffolds
CC(C(N)=O)N1CCN(C(=O)Oc2ccccc2)CC1,test_scaffolds
NC(=O)CN1CCN(C(=O)Oc2ccccc2)CC1,test_scaffolds
Cc1ccc(C)c(N(C)CC(=O)NCc2ccco2)c1,test_scaffolds
Cc1occc1C(=O)N1CCN(C(C)CC#N)CC1,test_scaffolds
Cc1ccc2c(Cl)cc(Cl)c(OS(=O)(=O)N(C)C)c2n1,test_scaffolds
CN(C)S(=O)(=O)N(Cc1ccco1)c1ccc(F)cc1,test_scaffolds
O=C(CCNS(=O)(=O)c1cn[nH]c1)N1CCOCC1,test_scaffolds
CCc1nc(COc2ccc(Br)cc2)no1,test_scaffolds
CCc1nc(COc2cccc(Br)c2)no1,test_scaffolds
CCc1nc(COc2ccc(C)cc2Br)no1,test_scaffolds
CCc1nc(CSc2ccc(Cl)cc2N)no1,test_scaffolds
CCc1nc(CSc2ccc(N)cc2F)no1,test_scaffolds
CCc1nc(CSc2ccc(F)cc2N)no1,test_scaffolds
CCc1nc(CSc2c(N)cccc2Cl)no1,test_scaffolds
CCc1nc(CSc2ccc(N)cc2Cl)no1,test_scaffolds
CCc1nc(CSc2ccc(Br)cc2N)no1,test_scaffolds
CCc1nc(COc2ccc(Br)cc2CO)no1,test_scaffolds
CCc1nc(COc2ccc(Cl)cc2CO)no1,test_scaffolds
CCc1nc(COc2ccccc2C(O)CC)no1,test_scaffolds
CCc1nc(COc2c(Br)cccc2CO)no1,test_scaffolds
Cc1ccc(CN(C(C)C)S(=O)(=O)c2cccnc2)o1,test_scaffolds
CCS(=O)(=O)N1CCN(C(=O)Oc2ccccc2)CC1,test_scaffolds
CCc1nc(Cn2cc(Br)cn2)no1,test_scaffolds
COc1cc(C#N)ccc1OCc1noc(C(C)C)n1,test_scaffolds
CC(=O)c1ccc(OCc2noc(C(C)C)n2)cc1,test_scaffolds
CC(=O)c1ccccc1OCc1noc(C(C)C)n1,test_scaffolds
CC(=O)c1cccc(OCc2noc(C(C)C)n2)c1,test_scaffolds
COc1cc(C(C)=O)ccc1OCc1noc(C(C)C)n1,test_scaffolds
CC(C)c1nc(COc2ccccc2Br)no1,test_scaffolds
CCS(=O)(=O)N1CCN(C(=O)c2ccoc2C)CC1,test_scaffolds
CC(C)c1nc(CSc2ccc(Cl)cc2N)no1,test_scaffolds
Cc1ccc(SCc2noc(C(C)C)n2)c(N)c1,test_scaffolds
Cc1cc(N)ccc1SCc1noc(C(C)C)n1,test_scaffolds
CC(C)c1nc(CSc2ccc(N)cc2F)no1,test_scaffolds
CC(C)c1nc(CSc2ccc(F)cc2N)no1,test_scaffolds
CC(C)c1nc(CSc2c(N)cccc2Cl)no1,test_scaffolds
CC(C)c1nc(CSc2ccc(N)cc2Cl)no1,test_scaffolds
CC(C)c1nc(CSc2ccc(Br)cc2N)no1,test_scaffolds
CC(C)c1nc(COc2ccc(C(C)O)cc2)no1,test_scaffolds
CC(C)c1nc(COc2ccccc2C(C)O)no1,test_scaffolds
CCC(O)c1ccc(OCc2noc(C(C)C)n2)cc1,test_scaffolds
Cc1nn(Cc2noc(C(C)C)n2)c(C)c1CO,test_scaffolds
CC(C)c1nc(Cn2cc(Br)cn2)no1,test_scaffolds
COCCCN(C)C(=O)Nc1cccc2cccnc12,test_scaffolds
COCCOc1c(Cl)cccc1NC(=O)NC1CC1,test_scaffolds
O=C(NCC1CCN(c2ccc(Cl)cc2)C1)NC1CC1,test_scaffolds
CC(CNC(=O)Nc1ccncc1)CN1CCCC1=O,test_scaffolds
CC(CNC(=O)Nc1cccnc1)CN1CCCC1=O,test_scaffolds
COC(=O)N1CCN(C(=O)Nc2ccccn2)CC1,test_scaffolds
COC(=O)N1CCN(C(=O)Nc2ncccc2C)CC1,test_scaffolds
Cc1cccnc1NC(=O)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
COc1ccc(NC(=O)NC2CC2)cc1NC(C)=O,test_scaffolds
O=C(NCCCNc1ncccn1)Nc1nncs1,test_scaffolds
O=C(NC1CC1)N1CCCC1Cc1cccc(F)c1,test_scaffolds
Cc1ccc(C(C)N(C)C(=O)Nc2cn[nH]c2)s1,test_scaffolds
Cc1cc(NC(=O)N(C)C(C)c2ccc(C)s2)no1,test_scaffolds
O=C(CNC(=O)Nc1ccccn1)Nc1ccccc1,test_scaffolds
CCOC(=O)N(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
Cc1nnc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)s1,test_scaffolds
Cc1csc(NC(=O)NC(C)C(=O)NC2CCCC2)n1,test_scaffolds
Cc1nn(Cc2nc(C(C)C)no2)c(C)c1CO,test_scaffolds
O=C(Nc1cnn(CCO)c1)Nc1ccccc1Cl,test_scaffolds
COc1cccc(NC(=O)Nc2cnn(CCO)c2)c1,test_scaffolds
O=C(Nc1cccc(Cl)c1)Nc1cnn(CCO)c1,test_scaffolds
O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cnn(CCO)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(CCO)c2)cc1,test_scaffolds
O=C(Nc1cnn(CCO)c1)Nc1ccc(F)cc1F,test_scaffolds
COc1ccc(NC(=O)Nc2cnn(CCO)c2)cc1,test_scaffolds
Cc1cc(NC(=O)NC(CC(C)C)c2cccs2)no1,test_scaffolds
Cc1occc1C(=O)N1CCN(C(=O)NC(C)C)CC1,test_scaffolds
CC(COc1ccccc1)NC(=O)NC1CCCC1,test_scaffolds
CCCc1noc(Cn2nc(C)c(CO)c2C)n1,test_scaffolds
CCCc1noc(Cn2cc(Br)cn2)n1,test_scaffolds
CCCNC(=O)N1CCN(C(=O)c2ccoc2C)CC1,test_scaffolds
CCCc1nc(CSc2ccc(Cl)cc2N)no1,test_scaffolds
CCCc1nc(CSc2nc(N)cc(=O)[nH]2)no1,test_scaffolds
CCCc1nc(CSc2ccc(C)cc2N)no1,test_scaffolds
CCCc1nc(CSc2ccc(N)cc2C)no1,test_scaffolds
CCCc1nc(CSc2ccc(N)cc2F)no1,test_scaffolds
CCCc1nc(CSc2ccc(F)cc2N)no1,test_scaffolds
CCCc1nc(CSc2c(N)cccc2Cl)no1,test_scaffolds
CCCc1nc(CSc2ccc(N)cc2Cl)no1,test_scaffolds
CCCc1nc(CSc2ccc(Br)cc2N)no1,test_scaffolds
CCNC(=O)NCCc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CCCc1nc(COc2ccc(C(C)O)cc2)no1,test_scaffolds
CCCc1nc(COc2ccccc2C(C)O)no1,test_scaffolds
CCCc1nc(COc2cccc(C(C)O)c2)no1,test_scaffolds
CC1CN(C(=O)NCCC(=O)NC2CCCC2)CCO1,test_scaffolds
O=C(NCC1CCC1)NC1CCc2c(Cl)cccc21,test_scaffolds
O=C(NCC1CCCC1)NC1CCc2c(F)cccc21,test_scaffolds
O=C(NCC1CCC1)NC1CCc2c(F)cccc21,test_scaffolds
O=C(NCC1CCC1)NC1CCc2cc(F)ccc21,test_scaffolds
CCN(C)c1ccc(C(=O)NCCc2cccs2)cc1,test_scaffolds
CC1CCN(C(=O)c2ccnc(-n3cncn3)c2)CC1,test_scaffolds
Cc1ccccc1NC(=O)C(C)OCC1CCCCO1,test_scaffolds
O=C(C1CCOC1)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
O=C(NCCc1ccc2c(c1)OCCO2)C1CCOC1,test_scaffolds
Cc1nc(C(=O)Nc2nc3c(s2)CN(C)CC3)cs1,test_scaffolds
Cn1nnnc1SCCC(=O)Nc1ccncc1,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1ccccc1O,test_scaffolds
Cc1nc(C(=O)NCc2cn3ccccc3n2)cs1,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1cccc(Br)c1,test_scaffolds
C=CCCOC(C)C(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
C=CCCOC(C)C(=O)Nc1cccc2cccnc12,test_scaffolds
Cc1nc(NC(=O)C2CCOC2)sc1-c1ccccn1,test_scaffolds
C=CCCOC(C)C(=O)Nc1cnc2ccccc2c1,test_scaffolds
Cc1nc(C(=O)NCc2cn3cc(Cl)ccc3n2)cs1,test_scaffolds
CCN(C)c1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1nncs1,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1ccc(Br)cc1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(N(C)CC)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)C(C)OCC2CCCCO2)s1,test_scaffolds
CCN1CCc2nc(NC(=O)c3csc(C)n3)sc2C1,test_scaffolds
CCN(C)c1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
Cn1nnnc1SCCC(=O)Nc1nc2c(s1)CCC2,test_scaffolds
O=C(Nc1nnc(-c2ccco2)s1)C1CCOC1,test_scaffolds
Cn1c(=NC(=O)C2CCOC2)sc2ccccc21,test_scaffolds
Cc1nc(C(=O)Nc2ccn(-c3ccccc3)n2)cs1,test_scaffolds
CCN(C)c1ccc(C(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
O=C(NCc1nc(-c2ccccc2)no1)C1CCOC1,test_scaffolds
Cc1nc(C(=O)N2CCC3(CC2)OCCO3)cs1,test_scaffolds
CCN(C)c1ccc(C(=O)NCc2ccnn2C)cc1,test_scaffolds
Cn1nnnc1SCCC(=O)NCCc1ccsc1,test_scaffolds
O=C(NCc1nncn1-c1ccccc1)C1CCOC1,test_scaffolds
CC1(C)CC(=O)c2sc(NC(=O)C3CCOC3)nc2C1,test_scaffolds
Cn1nnnc1SCCC(=O)NCc1ccsc1,test_scaffolds
Cc1cc(C2CCCN2C(=O)c2csc(C)n2)on1,test_scaffolds
CC(Cc1ccc(Br)cc1)NC(=O)C1CCOC1,test_scaffolds
Cc1nc(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cs1,test_scaffolds
CN1CCC(NC(=O)CCSc2nnnn2C)=NC1=O,test_scaffolds
CCN(C)c1ccc(C(=O)NCc2csc(C)n2)cc1,test_scaffolds
Cc1nc(CNC(=O)C(C)OCC2CCCCO2)cs1,test_scaffolds
O=C(NC1CCCN(c2ncccn2)C1)C1CCOC1,test_scaffolds
CC(Cc1c(F)cccc1F)NC(=O)C1CCOC1,test_scaffolds
O=C(Nc1nc(-c2ccccc2)ns1)C1CCOC1,test_scaffolds
Cc1n[nH]c(C(=O)N2CCOC3CCCCC32)c1Br,test_scaffolds
Cn1cc(Cl)cc1C(=O)N1CCOC2CCCCC21,test_scaffolds
O=C(c1cc(Cl)c[nH]1)N1CCOC2CCCCC21,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N2CCOC3CCCCC32)c1,test_scaffolds
O=C(Nc1cccc(-c2cnco2)c1)C1CCOC1,test_scaffolds
O=C(NCCc1ccc(F)c(Br)c1)C1CCOC1,test_scaffolds
O=C(Nc1ccc2oc(=O)ccc2c1)C1CCOC1,test_scaffolds
Cc1ccc2nc(CNC(=O)c3csc(C)n3)cn2c1,test_scaffolds
Cc1noc(C2CCN(C(=O)c3csc(C)n3)CC2)n1,test_scaffolds
CCN(C)c1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
Cn1nnnc1SCCC(=O)NCC1CCCCO1,test_scaffolds
O=C1OCCN1CCC(=O)N1CCc2cc(Br)ccc21,test_scaffolds
CCCc1nc(Cn2nc(C)c(CO)c2C)no1,test_scaffolds
CCCc1nc(CSc2ccc(O)cc2)no1,test_scaffolds
CC(C)c1nc2ccc(NC(=O)c3cc[nH]n3)cc2s1,test_scaffolds
Cc1ccc(C(=O)NCC(C)CN2CCCC2=O)s1,test_scaffolds
Cc1ccc(C(=O)NCc2ccc(Br)cc2Cl)n1C,test_scaffolds
O=C(NCc1ccc(Br)cc1Cl)C1CC1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)CC1CCCO1,test_scaffolds
O=C(Cc1ccccn1)Cc1c(F)cccc1Cl,test_scaffolds
Cc1nc(C(=O)NC2CCCc3[nH]c(=O)ccc32)cs1,test_scaffolds
CC(CC(=O)N(C)Cc1nc2ccccc2[nH]1)C1CC1,test_scaffolds
CN(Cc1nc2ccccc2[nH]1)C(=O)c1cn[nH]n1,test_scaffolds
O=C(NC1CCSc2ccc(F)cc21)c1cc[nH]n1,test_scaffolds
CC(CNC(=O)c1cnns1)N1CCc2ccccc21,test_scaffolds
CC(NC(=O)C1CC1C)c1ccccc1NS(C)(=O)=O,test_scaffolds
CC1(C(=O)NCCC(=O)Nc2ccccn2)CC1(Cl)Cl,test_scaffolds
O=C(NCCN1CCCCCC1=O)c1cnns1,test_scaffolds
COc1ccc(CNC(=O)c2cc(Cl)cn2C)cc1O,test_scaffolds
COc1ccc(CNC(=O)c2cc(Cl)c[nH]2)cc1O,test_scaffolds
COc1ccc(CNC(=O)C2(C)CC2(Cl)Cl)cc1O,test_scaffolds
COc1ccc(CNC(=O)c2cc(Br)c[nH]2)cc1O,test_scaffolds
CCC(=O)Nc1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
O=C(NCCCNc1ncccn1)C1CCOC1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Oc2ccccc2NC(C)=O)c1,test_scaffolds
COc1ccc(Br)c(CNC(=O)c2cc(Cl)c[nH]2)c1,test_scaffolds
Cc1ccccc1CC(C)NC(=O)c1nccnc1N,test_scaffolds
O=C(CNC(=O)c1ccc[nH]c1=O)Nc1ccccc1,test_scaffolds
O=C(CC1CCCO1)N1CCC(N2CCNC2=O)CC1,test_scaffolds
O=C(NC1CCc2cc(Cl)ccc21)c1ccccn1,test_scaffolds
COc1cc(CNC(=O)c2cc(Br)c[nH]2)ccc1C,test_scaffolds
CCCCOc1cccc(NC(=O)c2cnns2)c1,test_scaffolds
CCCCC1CCC(NC(=O)c2ccc(=O)[nH]c2)CC1,test_scaffolds
CC(NC(=O)c1c[nH]nn1)C(=O)NCc1ccccc1,test_scaffolds
O=C(CCn1cncn1)NC1CCc2cc(F)ccc21,test_scaffolds
O=C(NC1CCc2cc(F)ccc21)c1ccccn1,test_scaffolds
CN(Cc1cccc(C(N)=O)c1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
COc1ccc(OC)c(CCNC(=O)C2CCOC2)c1,test_scaffolds
CCOCc1cccc(CNC(=O)c2cc(Br)c[nH]2)c1,test_scaffolds
O=C(NCCc1ccc(Cl)cc1)C1CCOC1,test_scaffolds
O=C(NCCc1ccc(Cl)cc1Cl)C1CCOC1,test_scaffolds
CSc1nc2ccc(NC(=O)C3CCOC3)cc2s1,test_scaffolds
O=C(NCCc1cccc(Cl)c1)C1CCOC1,test_scaffolds
Cc1nc(C(=O)Nc2ccc3cn[nH]c3c2)cs1,test_scaffolds
O=C(NCCc1c(Cl)cccc1Cl)C1CCOC1,test_scaffolds
Cc1nc(C(=O)N2CCC(c3ccccc3)CC2)cs1,test_scaffolds
O=C(NCCc1cc(Cl)cc(Cl)c1)C1CCOC1,test_scaffolds
O=C(CCc1cccnc1)N1CCc2cc(Br)ccc21,test_scaffolds
CC(C)c1nc2ccc(NC(=O)C3CCOC3)cc2s1,test_scaffolds
CC1CC1C(=O)NCCNc1ncccc1C(F)(F)F,test_scaffolds
COc1cc(CNC(=O)c2cc(Cl)cn2C)ccc1C,test_scaffolds
CS(=O)(=O)N1CCCC(NC(=O)c2ccoc2)C1,test_scaffolds
CS(=O)(=O)N1CCCC(NC(=O)C2CCCC2)C1,test_scaffolds
O=C(Nc1nncs1)NC1CCc2c(F)cccc21,test_scaffolds
COCCCN(C)C(=O)Nc1cccc2ncccc12,test_scaffolds
COc1ccc(S(=O)(=O)NC(C)C2CC2)cc1,test_scaffolds
CCOc1ccc(Br)cc1S(=O)(=O)NC(C)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1ccc(F)cc1F)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1C(F)(F)F)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1cccc(Cl)c1)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)C1CC1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)NC(C)C2CC2)c(C)c1,test_scaffolds
COc1ccccc1S(=O)(=O)NC(C)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1cc(Cl)cc(Cl)c1)C1CC1,test_scaffolds
CC(NS(=O)(=O)c1ccc(Cl)cc1F)C1CC1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)NC(C)C2CC2)c1,test_scaffolds
CC(NS(=O)(=O)c1cc(F)ccc1F)C1CC1,test_scaffolds
Cc1cc(S(=O)(=O)NC(C)C2CC2)c(C)s1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NC2CC2)c(F)cc1F,test_scaffolds
COCCN(C)C(=O)Nc1ccccc1-c1cccs1,test_scaffolds
CSc1ccc(Cl)cc1NC(=O)NCC1CCCO1,test_scaffolds
CSc1ccc(Cl)cc1NC(=O)NC(C)C1CCCO1,test_scaffolds
CSc1ccc(Cl)cc1NC(=O)NC1CC1,test_scaffolds
CSc1ccc(Cl)cc1NC(=O)Nc1cnn(C)c1,test_scaffolds
CCOc1c(Cl)cccc1NC(=O)NCC1CCCO1,test_scaffolds
CCOc1c(Cl)cccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
CCOc1cc(C#N)ccc1OC(=O)Cc1c(C)nc(C)[nH]c1=O,test_scaffolds
O=C(NCCc1ccsc1)OCc1ccccc1,test_scaffolds
NC(=O)CN1CCN(C(=O)NCc2cccs2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)NCc2cccs2)CC1,test_scaffolds
CC(NC(=O)NC1CC1)c1cc2c(cc1Br)OCCO2,test_scaffolds
O=C(NCc1ccco1)NC1CCc2cc(Cl)ccc21,test_scaffolds
O=C(NCc1ccco1)NC1CCc2c(Cl)cccc21,test_scaffolds
CNC(=O)N1CCN(C(=O)c2ccoc2C)CC1,test_scaffolds
O=C(NCc1cc(Br)c2c(c1)OCCO2)NC1CC1,test_scaffolds
CNC(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)NC(C)C)CC1,test_scaffolds
CCCNC(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
Cc1nc(CN(C)C(=O)NC2CCCCC2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)NCc2ccco2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)NC2CCC(O)CC2)cs1,test_scaffolds
O=C(c1cnccn1)N1CCN(c2cc(-n3cccn3)ncn2)CC1,test_scaffolds
CS(=O)(=O)NCCCSc1nc2ccc(Cl)cc2o1,test_scaffolds
Cc1ccccc1OCCCSc1n[nH]c(N)n1,test_scaffolds
Nc1nc(SCCCOc2cccc(Cl)c2)n[nH]1,test_scaffolds
CS(=O)(=O)NCCCSc1nc2cc(Cl)ccc2o1,test_scaffolds
O=c1c2ccccc2nnn1Cc1cc(Br)ccc1F,test_scaffolds
OCCSc1nc2ccccc2n1-c1ccc(F)cc1,test_scaffolds
COc1ccccc1SC(C)C(=O)Nc1cc(C)on1,test_scaffolds
COc1ccccc1SCC(=O)Nc1cc(C)on1,test_scaffolds
Cc1cccc(SCc2ccc(S(=O)(=O)N(C)C)o2)c1,test_scaffolds
CCC(Sc1cccc(C)c1)C(=O)Nc1cc(C)on1,test_scaffolds
Cc1cccc(SC(C)C(=O)Nc2cc(C)on2)c1,test_scaffolds
Cc1cccc(SCC(=O)Nc2cc(C)on2)c1,test_scaffolds
Cc1nc(COc2c(Br)cccc2Br)no1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(Br)c(F)c2)s1,test_scaffolds
COC(=O)c1sccc1NC(=O)C1CC1c1ccco1,test_scaffolds
COc1cc(Cl)ccc1C(=O)Nc1nnc(C(F)F)s1,test_scaffolds
Cc1cc(C(C)NC(=O)Cc2ccsc2)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccccc2Cl)c(C)o1,test_scaffolds
Cc1ccc(C)c(C(=O)NC(C)c2cc(C)oc2C)c1,test_scaffolds
Cc1cc(C(C)NC(=O)c2cccc(F)c2)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)Cc2cccs2)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)Cc2ccc(C)s2)c(C)o1,test_scaffolds
O=C(Nc1cccc(F)c1F)C1Cc2ccccc2O1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cccc(F)c1F,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cccc(F)c1F,test_scaffolds
CN1CCC(C(=O)Nc2cccc(F)c2F)CC1=O,test_scaffolds
O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cnns1,test_scaffolds
O=C(Nc1ccc(F)c(C(F)(F)F)c1)C1COCCO1,test_scaffolds
O=C(C1CC1c1ccco1)N1CCc2ccccc2C1,test_scaffolds
O=C(Nc1ccccc1)c1cccc2c1OCCO2,test_scaffolds
Cc1cccc(NC(=O)c2cccc3c2OCCO3)c1,test_scaffolds
O=C(Nc1ccccc1F)c1cccc2c1OCCO2,test_scaffolds
O=C1CN(C(=O)c2sccc2C2CC2)CCN1,test_scaffolds
CC(CCc1ccco1)NC(=O)c1sccc1C1CC1,test_scaffolds
COc1nc(C(=O)NC(C)C2CC2)cc2ccccc12,test_scaffolds
O=C(NCCCn1cccn1)C1CC1c1ccco1,test_scaffolds
Cc1cc(C(C)NC(=O)c2sccc2C2CC2)c(C)s1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)c1sccc1C1CC1,test_scaffolds
CC(Cn1cccn1)NC(=O)C1CC1c1ccco1,test_scaffolds
O=C(NCc1ccsc1)c1sccc1C1CC1,test_scaffolds
NC(=O)Cn1cc(NC(=O)c2sccc2C2CC2)cn1,test_scaffolds
COc1nc(C(=O)NCC2CC2)cc2ccccc12,test_scaffolds
COc1cc(Cl)ccc1C(=O)NCCc1cnn(C)c1,test_scaffolds
O=C(Cn1ccc(=O)c2ccccc21)Nc1nncs1,test_scaffolds
Cc1nccc(CNC(=O)c2sccc2C2CC2)n1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(Br)c(F)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(Cl)cc2OC)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(Br)c(F)c2)s1,test_scaffolds
Cc1n[nH]c(C(=O)N2CCOCC2(C)C)c1Br,test_scaffolds
CC1(C)COCCN1C(=O)CNC(=O)NC1CC1,test_scaffolds
CC1(C)COCCN1C(=O)c1ccc(S(N)(=O)=O)o1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2(C)C)o1,test_scaffolds
CC(=O)c1cc(C(=O)N2CCOCC2(C)C)n(C)c1,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)c1ccn(C(C)C)n1)CC2,test_scaffolds
COc1ccc2c(c1)CCN(C(=O)c1ccn(C(C)C)n1)C2,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N2CCOCC2(C)C)c1C,test_scaffolds
CC(C)n1ccc(C(=O)NCc2nc(-c3ccccc3)no2)n1,test_scaffolds
O=C(NCCNc1cnccn1)c1sccc1C1CC1,test_scaffolds
O=C(NCc1ccoc1)c1ccc(F)c(C(F)(F)F)c1,test_scaffolds
O=C(NCc1ccoc1)c1ccc(Br)c(F)c1,test_scaffolds
O=C(CN1CCN(c2ccccc2)C1=O)NCCn1cncn1,test_scaffolds
CN1CCN(C(=O)CN2CCN(c3ccccc3)C2=O)CC1,test_scaffolds
CCN1CCN(C(=O)CN2CCN(c3ccccc3)C2=O)CC1,test_scaffolds
O=C(CN1CCN(c2ccccc2)C1=O)N1CCN(CCO)CC1,test_scaffolds
COc1nc(C(=O)N(C)C2CC2)cc2ccccc12,test_scaffolds
O=C(CN1CCN(c2ccccc2)C1=O)NCCCN1CCOCC1,test_scaffolds
COc1nc(C(=O)NCC2CC2C)cc2ccccc12,test_scaffolds
COc1nc(C(=O)N(C)CC2CC2)cc2ccccc12,test_scaffolds
O=C(NCC1CC=CCC1)c1sccc1C1CC1,test_scaffolds
NC(=O)NCc1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
O=C(CN1CCN(c2ccccc2)C1=O)Nc1ccncc1,test_scaffolds
NC(=O)NCc1ccc(NC(=O)C2COCCO2)cc1,test_scaffolds
O=C(CN1CCN(c2ccccc2)C1=O)Nc1nccs1,test_scaffolds
Cc1csc(NC(=O)CN2CCN(c3ccccc3)C2=O)n1,test_scaffolds
CC(=O)N1CCN(C(=O)CN2CCN(c3ccccc3)C2=O)CC1,test_scaffolds
NC(=O)NCc1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
CN(CCc1ccccn1)C(=O)CNC(=O)C1CC1,test_scaffolds
Cc1cnc(NC(=O)CN2CCN(c3ccccc3)C2=O)s1,test_scaffolds
Cc1ccc(N2CCN(CC(=O)NCCn3cncn3)C2=O)cc1,test_scaffolds
Cc1ccc(N2CCN(CC(=O)N3CCN(C)CC3)C2=O)cc1,test_scaffolds
CCN1CCN(C(=O)CN2CCN(c3ccc(C)cc3)C2=O)CC1,test_scaffolds
Cc1ccc(N2CCN(CC(=O)N3CCN(CCO)CC3)C2=O)cc1,test_scaffolds
Cc1nn(C)c(C)c1C(C)NC(=O)c1csnn1,test_scaffolds
Cc1nn(C)c(C)c1C(C)NC(=O)CSc1ncn[nH]1,test_scaffolds
CCc1ccc(NC(=O)c2cnns2)cc1S(N)(=O)=O,test_scaffolds
Cc1ccc(N2CCN(CC(=O)Nc3nccs3)C2=O)cc1,test_scaffolds
Cc1ccc(N2CCN(CC(=O)Nc3nc(C)cs3)C2=O)cc1,test_scaffolds
CC(=O)N1CCN(C(=O)CN2CCN(c3ccc(C)cc3)C2=O)CC1,test_scaffolds
Cc1ccc(N2CCN(CC(=O)Nc3ncc(C)s3)C2=O)cc1,test_scaffolds
Cc1cc(C(C)NC(=O)c2sccc2C2CC2)c(C)o1,test_scaffolds
O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCCn1cncn1,test_scaffolds
Cc1cc(C(C)NC(=O)CC2CCCO2)c(C)o1,test_scaffolds
CN1CCN(C(=O)CN2CCN(c3ccc(F)cc3)C2=O)CC1,test_scaffolds
CCN1CCN(C(=O)CN2CCN(c3ccc(F)cc3)C2=O)CC1,test_scaffolds
COc1ccc(C(=O)NC(C)c2cc(C)oc2C)cn1,test_scaffolds
CSc1ncccc1C(=O)NC(C)c1cc(C)oc1C,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(C)c(F)c2)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(F)c(F)c2)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(F)cc2Cl)c(C)o1,test_scaffolds
Cc1ccc(C(=O)NC(C)c2cc(C)oc2C)c(C)c1,test_scaffolds
Cc1cccc(C(=O)NC(C)c2cc(C)oc2C)c1,test_scaffolds
COc1cccc(C(=O)NC(C)c2cc(C)oc2C)c1,test_scaffolds
O=C(Cn1cccnc1=O)NCCc1ccccc1Cl,test_scaffolds
O=C(Cn1ccccc1=O)NCCc1ccccc1Cl,test_scaffolds
O=C(CN1CCN(c2ccc(F)cc2)C1=O)Nc1ccncc1,test_scaffolds
O=C(CN1CCN(c2ccc(F)cc2)C1=O)Nc1nccs1,test_scaffolds
Cc1csc(NC(=O)CN2CCN(c3ccc(F)cc3)C2=O)n1,test_scaffolds
CC(=O)N1CCN(C(=O)CN2CCN(c3ccc(F)cc3)C2=O)CC1,test_scaffolds
Cc1cnc(NC(=O)CN2CCN(c3ccc(F)cc3)C2=O)s1,test_scaffolds
O=C(CN1CCN(c2ccccc2F)C1=O)NCCn1cncn1,test_scaffolds
CN1CCN(C(=O)CN2CCN(c3ccccc3F)C2=O)CC1,test_scaffolds
CCN1CCN(C(=O)CN2CCN(c3ccccc3F)C2=O)CC1,test_scaffolds
O=C(CN1CCN(c2ccccc2F)C1=O)Nc1ccncc1,test_scaffolds
Cc1csc(NC(=O)CN2CCN(c3ccccc3F)C2=O)n1,test_scaffolds
CC(=O)N1CCN(C(=O)CN2CCN(c3ccccc3F)C2=O)CC1,test_scaffolds
Cc1cnc(NC(=O)CN2CCN(c3ccccc3F)C2=O)s1,test_scaffolds
O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCCn1cncn1,test_scaffolds
CN1CCN(C(=O)CN2CCN(c3cccc(Cl)c3)C2=O)CC1,test_scaffolds
O=C(CN1CCN(c2ccc(Cl)cc2)C1=O)NCCn1cncn1,test_scaffolds
CN1CCN(C(=O)CN2CCN(c3ccc(Cl)cc3)C2=O)CC1,test_scaffolds
O=C(CN1CCN(c2ccc(Cl)cc2)C1=O)Nc1ccncc1,test_scaffolds
O=C(CN1CCN(c2ccc(Cl)cc2)C1=O)Nc1nccs1,test_scaffolds
CN1CCN(C(=O)CN2CCN(c3ccc(F)c(F)c3)C2=O)CC1,test_scaffolds
O=C(CN1CCN(c2ccc(F)c(F)c2)C1=O)Nc1ccncc1,test_scaffolds
O=C(CN1CCN(c2ccc(F)c(F)c2)C1=O)Nc1nccs1,test_scaffolds
COc1ccc(N2CCN(CC(=O)NCCn3cncn3)C2=O)cc1,test_scaffolds
COc1ccc(N2CCN(CC(=O)N3CCN(C)CC3)C2=O)cc1,test_scaffolds
CCN1CCN(C(=O)CN2CCN(c3ccc(OC)cc3)C2=O)CC1,test_scaffolds
COc1ccc(N2CCN(CC(=O)Nc3ccncc3)C2=O)cc1,test_scaffolds
COc1ccc(N2CCN(CC(=O)Nc3nccs3)C2=O)cc1,test_scaffolds
COc1ccc(N2CCN(CC(=O)Nc3nc(C)cs3)C2=O)cc1,test_scaffolds
COc1ccc(N2CCN(CC(=O)Nc3ncc(C)s3)C2=O)cc1,test_scaffolds
COc1ccccc1N1CCN(CC(=O)NCCn2cncn2)C1=O,test_scaffolds
COc1ccccc1N1CCN(CC(=O)N2CCN(C)CC2)C1=O,test_scaffolds
CCN1CCN(C(=O)CN2CCN(c3ccccc3OC)C2=O)CC1,test_scaffolds
COc1ccccc1N1CCN(CC(=O)Nc2ccncc2)C1=O,test_scaffolds
COc1ccccc1N1CCN(CC(=O)Nc2nccs2)C1=O,test_scaffolds
COc1ccccc1N1CCN(CC(=O)Nc2nc(C)cs2)C1=O,test_scaffolds
CCOc1ccc(N2CCN(CC(=O)N3CCN(C)CC3)C2=O)cc1,test_scaffolds
CCOc1ccc(N2CCN(CC(=O)Nc3ccncc3)C2=O)cc1,test_scaffolds
CCOc1ccc(N2CCN(CC(=O)Nc3nccs3)C2=O)cc1,test_scaffolds
Cc1cnc(C(=O)NCCc2ccccc2Cl)cn1,test_scaffolds
Cc1ccc(OCC(C)NC(=O)c2csnn2)cc1,test_scaffolds
Cc1ccc(OCC(C)NC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
O=C(Nc1cccc(F)c1F)c1[nH]nc(C2CC2)c1Br,test_scaffolds
O=C(Nc1cccc(F)c1F)c1ccc2cc[nH]c2c1,test_scaffolds
O=C(CCCNC(=O)C1CC1)Nc1cccc(F)c1F,test_scaffolds
O=C(CN1CCN(c2ccc3c(c2)OCO3)C1=O)N1CCCC1,test_scaffolds
O=C(CN1CCN(c2ccc3c(c2)OCO3)C1=O)N1CCCCC1,test_scaffolds
CC1CCCCN1C(=O)CN1CCN(c2ccc3c(c2)OCO3)C1=O,test_scaffolds
O=C(Nc1cccc(F)c1F)c1cnn2cccnc12,test_scaffolds
CC1CCCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)C1,test_scaffolds
O=C(Nc1cccc(F)c1F)c1cccc2cn[nH]c12,test_scaffolds
CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1,test_scaffolds
O=C(CN1CCN(c2ccc3c(c2)OCO3)C1=O)N1CCC(O)CC1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cccc(F)c1F,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1cccc(F)c1F,test_scaffolds
CC(C)(C)OC(=O)NCC(=O)N1CCN(C2CC2)CC1,test_scaffolds
CS(=O)(=O)NCCC(=O)N1CCN(C2CC2)CC1,test_scaffolds
CC(C)(C)CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(F)cc1,test_scaffolds
O=C(NCc1ccccc1-n1cccn1)c1cnn[nH]1,test_scaffolds
O=C(NCc1ccccc1-n1cccn1)c1cc[nH]n1,test_scaffolds
CCCOC1CCCN(C(=O)c2[nH]nc(C)c2Br)C1,test_scaffolds
CCCOC1CCCN(C(=O)CNC(=O)NC2CC2)C1,test_scaffolds
CCCOC1CCCN(C(=O)c2cc(CCC)n[nH]2)C1,test_scaffolds
O=C(CN1CCN(c2ccc3c(c2)OCO3)C1=O)Nc1ccccn1,test_scaffolds
COc1cc(Cl)ccc1C(=O)N(C)Cc1csc(C)n1,test_scaffolds
Cc1nc(CN(C)C(=O)c2c[nH]c(=O)c(Cl)c2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)Cn2cncn2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2cccc(C(N)=O)c2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(S(C)=O)cc2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2cc(F)c(Cl)cc2Cl)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2cc3c(s2)CCCC3)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(C(N)=O)cc2)cs1,test_scaffolds
COc1ccc(Cl)cc1C(=O)N(C)Cc1csc(C)n1,test_scaffolds
Cc1nc(CN(C)C(=O)c2cc(Cl)ccc2Cl)cs1,test_scaffolds
CSc1ccc(Cl)c(C(=O)N(C)Cc2csc(C)n2)c1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(Cl)c(Cl)c2)cs1,test_scaffolds
NC(=O)CC1CCN(C(=O)COc2ccccc2C(F)(F)F)CC1,test_scaffolds
Cc1cccc(Sc2c(C#N)c(=O)n(C)c(=O)n2C)c1,test_scaffolds
CC(=O)c1c(F)cccc1NC(C)c1cc(C)oc1C,test_scaffolds
COc1ccccc1OCC(=O)N1CCC(CC(N)=O)CC1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(CC(N)=O)CC2)cc1C,test_scaffolds
NC(=O)CC1CCN(C(=O)COc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCC(CC(N)=O)CC2)cc1,test_scaffolds
CC(Oc1ccc(Cl)cc1)C(=O)N1CCC(CC(N)=O)CC1,test_scaffolds
CC(C)(C)OC(=O)NCCNc1nc2ccccc2o1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(CC(N)=O)CC2)cc1,test_scaffolds
CC=Cc1ccc(OCC(=O)N2CCC(CC(N)=O)CC2)c(OC)c1,test_scaffolds
CCOc1ccccc1OCC(=O)N1CCC(CC(N)=O)CC1,test_scaffolds
N#Cc1ccccc1OCC(=O)N1CCC(CC(N)=O)CC1,test_scaffolds
NC(=O)CC1CCN(C(=O)CCNC(=O)c2ccco2)CC1,test_scaffolds
Cc1cc(Oc2ccc3ncccc3c2)nc(N)n1,test_scaffolds
N#Cc1ccc(OCC(=O)N2CCC(CC(N)=O)CC2)cc1,test_scaffolds
NC(=O)CC1CCN(C(=O)COc2ccc(F)cc2Cl)CC1,test_scaffolds
CCC(C)(C)NC(=O)COc1ccc2ncccc2c1,test_scaffolds
CC(C)C(C)NC(=O)COc1ccc2ncccc2c1,test_scaffolds
O=C(COc1ccc2ncccc2c1)NCC(F)(F)F,test_scaffolds
CCC(CC)NC(=O)COc1ccc2ncccc2c1,test_scaffolds
COCCNC(=O)COc1ccc2ncccc2c1,test_scaffolds
CCC(C)NC(=O)COc1ccc2ncccc2c1,test_scaffolds
CC(C)(C)NC(=O)COc1ccc2ncccc2c1,test_scaffolds
CC(C)(C)c1ccccc1OCC(=O)N1CCC(CC(N)=O)CC1,test_scaffolds
CCCCNC(=O)COc1ccc2ncccc2c1,test_scaffolds
CC(C)CCNC(=O)COc1ccc2ncccc2c1,test_scaffolds
CC(C)CNC(=O)COc1ccc2ncccc2c1,test_scaffolds
Fc1cccc(NCc2nc(-c3cccs3)no2)c1F,test_scaffolds
NC(=O)CC1CCN(C(=O)c2cncn2-c2ccccc2)CC1,test_scaffolds
COc1ccc(OCC(=O)N2CCC(CC(N)=O)CC2)cc1,test_scaffolds
NC(=O)CC1CCN(C(=O)c2cccc(CN3CCCC3=O)c2)CC1,test_scaffolds
Cc1nc(-c2c[nH]c(C(=O)N3CCC(CC(N)=O)CC3)c2)cs1,test_scaffolds
CCS(=O)(=O)NC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CN(C)S(=O)(=O)NC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CS(=O)(=O)NC1(c2ccc(F)cc2)CCCC1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C)c2c(C)nn(C)c2C)s1,test_scaffolds
Cc1nn(C)c(C)c1C(C)NS(=O)(=O)c1cccs1,test_scaffolds
N#CC(C(=O)CC1C=CCC1)c1nc(N)nc(Nc2ccccc2)n1,test_scaffolds
Cn1cc(S(=O)(=O)N(Cc2ccsc2)C2CC2)cn1,test_scaffolds
Cc1ccc(S(=O)(=O)N(Cc2ccsc2)C2CC2)s1,test_scaffolds
NC(=O)CC1CCN(C(=O)COc2cc(Cl)ccc2Cl)CC1,test_scaffolds
CCc1ccccc1OCC(=O)N1CCC(CC(N)=O)CC1,test_scaffolds
CCc1ccc(S(=O)(=O)N(C)Cc2csc(C)n2)s1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)Cc2csc(C)n2)s1,test_scaffolds
Cc1nc(CN(C)S(=O)(=O)N2CCCCCC2)cs1,test_scaffolds
CC(=O)NC(C(=O)N1CCC(CC(N)=O)CC1)C1CCCC1,test_scaffolds
Cc1nc(CN(C)S(=O)(=O)c2cccs2)cs1,test_scaffolds
CN(C)S(=O)(=O)Oc1ccc2ncccc2c1,test_scaffolds
CCOC(=O)c1nc(-c2ccc(O)cc2O)cs1,test_scaffolds
CCOC(=O)c1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
CCOC(=O)c1nc(-c2ccc(NC(C)=O)cc2)cs1,test_scaffolds
CCOC(=O)c1nc(-c2ccc(OC)c(Br)c2)cs1,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2CCC(CC(N)=O)CC2)cc1,test_scaffolds
NC(=O)CC1CCN(C(=O)COc2ccc(F)c(Cl)c2)CC1,test_scaffolds
Cn1ccc(C(=O)N2CCC(CC(N)=O)CC2)cc1=O,test_scaffolds
CCC(C)c1ccccc1OCC(=O)N1CCC(CC(N)=O)CC1,test_scaffolds
COc1ccc(OC(C)C(=O)N2CCC(CC(N)=O)CC2)cc1,test_scaffolds
NC(=O)CC1CCN(C(=O)Cc2noc3ccccc23)CC1,test_scaffolds
CCCc1cc(C(=O)N2CCC(CC(N)=O)CC2)[nH]n1,test_scaffolds
Cc1csc(NC(=O)NC(C)c2c(C)nn(C)c2C)n1,test_scaffolds
Cc1nn(C)c(C)c1C(C)NC(=O)Nc1nccs1,test_scaffolds
CC(Oc1cccc(F)c1)C(=O)N1CCC(CC(N)=O)CC1,test_scaffolds
COc1ccc(NC(=O)N(C)Cc2csc(C)n2)cn1,test_scaffolds
Cc1nc(CN(C)C(=O)Nc2cccnc2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)NC2CCCCC2C)cs1,test_scaffolds
Cc1ccc(C(C)NC(=O)N(C)Cc2csc(C)n2)o1,test_scaffolds
Cc1nc(CN(C)C(=O)NC2CCCC(C)C2)cs1,test_scaffolds
Cc1nn(C)c(C)c1C(C)NC(=O)NCc1ccsc1,test_scaffolds
O=C(Nc1ccccc1O)c1cccc2c1OCCO2,test_scaffolds
Cc1ccc(C(N)=O)c(OC(=O)c2cnn(Cc3ccccc3)c2)c1,test_scaffolds
O=C(NCc1nnc2n1CCC2)C1CC1c1ccco1,test_scaffolds
COc1cc(Cl)ccc1C(=O)Nc1nncs1,test_scaffolds
COc1cc(Cl)ccc1C(=O)Nc1nnc(C)s1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(F)c(C(F)(F)F)c2)s1,test_scaffolds
Cn1nccc1CNC(=O)c1ccc(Br)c(F)c1,test_scaffolds
O=c1n(Cc2ccc3c(c2)OCO3)nc2ccc(-c3ccccc3)nn12,test_scaffolds
CC(CNC(=O)C1CC1c1ccco1)Cn1cccn1,test_scaffolds
COc1cc(Cl)ccc1C(=O)NCc1ccoc1,test_scaffolds
O=C(NCC1CC=CCC1)c1cccc2c1OCCO2,test_scaffolds
O=C(NCC#Cc1ccccc1)C1CC1c1ccco1,test_scaffolds
COc1cc(CNC(=O)C2CC2C)cc(OC)c1O,test_scaffolds
COc1cc(CNC(=O)C2CC2)cc(OC)c1O,test_scaffolds
COc1ccc(CCC(C)NC(=O)c2ccco2)cc1,test_scaffolds
CCNC(=O)Nc1cccc(NC(=O)c2cnns2)c1,test_scaffolds
Cc1ccoc1C(=O)NC(C)c1c(C)nn(C)c1C,test_scaffolds
Cc1cc(C(C)NC(=O)c2c(O)cccc2Cl)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2n[nH]c(=O)[nH]2)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2cc(F)cc(Br)c2)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(Cl)cc2F)c(C)o1,test_scaffolds
Cc1ccc(C(=O)NC(C)c2cc(C)oc2C)cn1,test_scaffolds
CCc1ccc(C(=O)NC(C)c2cc(C)oc2C)cc1,test_scaffolds
Cc1cc(C(C)NC(=O)c2cc(F)ccc2F)c(C)o1,test_scaffolds
Cc1cc(C)cc(C(=O)NC(C)c2cc(C)oc2C)c1,test_scaffolds
COc1ccc(C(=O)NC(C)c2cc(C)oc2C)cc1,test_scaffolds
Cc1ccc(C(=O)NC(C)c2cc(C)oc2C)cc1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(Cl)cc2)c(C)o1,test_scaffolds
COc1ccccc1C(=O)NC(C)c1cc(C)oc1C,test_scaffolds
Cc1cc(C(C)NC(=O)c2cccc(Cl)c2)c(C)o1,test_scaffolds
Nc1nccnc1C(=O)NCCc1ccccc1Cl,test_scaffolds
O=C(NCCc1ccccc1Cl)c1cnccn1,test_scaffolds
O=C(NCC(=O)N1CCN(C2CC2)CC1)c1ccoc1,test_scaffolds
COc1ncc(C(=O)N2CCc3ccccc3C2)cn1,test_scaffolds
CC(C)c1ccc(N2CCN(CC(=O)N3CCN(C)CC3)C2=O)cc1,test_scaffolds
CC(C)c1ccc(N2CCN(CC(=O)Nc3ccncc3)C2=O)cc1,test_scaffolds
Cc1cc(C(C#N)C(=O)c2ccc(CN3CCCC3=O)cc2)nc(C)n1,test_scaffolds
Cc1noc(-c2ccnc(SCC(=O)Nc3ccccc3)c2)n1,test_scaffolds
Cc1noc(-c2ccnc(SCC(=O)Nc3ccccc3C)c2)n1,test_scaffolds
CCS(=O)(=O)NCC1(c2ccc(OC)cc2)CCCC1,test_scaffolds
CCCS(=O)(=O)NCC1(c2ccc(OC)cc2)CCCC1,test_scaffolds
COc1ccc(C2(CNS(=O)(=O)C(C)C)CCCC2)cc1,test_scaffolds
O=c1c(=O)n(-c2ccccc2)ccn1Cc1nc(-c2ccccc2)no1,test_scaffolds
Cn1cccc1CN(Cc1cccs1)C(=O)C1CCCC1,test_scaffolds
Cn1cccc1CN(Cc1cccs1)C(=O)c1cnccn1,test_scaffolds
Cn1cccc1CN(Cc1cccs1)C(=O)c1cccs1,test_scaffolds
Cn1cccc1CN(Cc1cccs1)S(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccc(C(O)CNC(=O)c2ccc(-c3ccccc3)cc2)o1,test_scaffolds
Cc1ccc(C(O)CNC(=O)CC(c2ccccc2)c2ccccc2)o1,test_scaffolds
Cc1cc(C)n(-c2ccnc(N3CCC4(CC3)OCCO4)n2)n1,test_scaffolds
COc1ccccc1C1(CNC(=O)Nc2cccs2)CCOCC1,test_scaffolds
Cc1nc(CN(C)C(=O)c2c(O)cccc2Cl)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2cc(F)cc(Br)c2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)CNC(=O)c2ccoc2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2cc(Br)ccc2O)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2cccc(Cl)c2Cl)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2cccc(N(C)C)c2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(N(C)C)cc2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(C)c(C)c2O)cs1,test_scaffolds
O=c1[nH]c(-c2cc(F)c(F)c(F)c2)nc2ccccc12,test_scaffolds
O=c1[nH]c(-c2cc(F)cc(F)c2)nc2ccccc12,test_scaffolds
O=c1[nH]c(-c2ccccc2Br)nc2ccc(F)cc12,test_scaffolds
O=c1[nH]c(-c2cc(F)cc(F)c2)nc2ccc(F)cc12,test_scaffolds
CCCC(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
CCCCC(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
CC(C)(C)CC(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
CCC(CC)C(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
CCOCC(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
CCOC(=O)CCC(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
O=C(Cc1cccs1)N1CCN(Cc2ccsc2)CC1,test_scaffolds
O=C(Nc1cccc(F)c1)c1cccc2c1OCCO2,test_scaffolds
O=C(Nc1ccc(F)cc1)c1cccc2c1OCCO2,test_scaffolds
O=C1CN(c2ccccc2NC(=O)CCC2CCCC2)CCN1,test_scaffolds
O=C1CN(c2ccccc2NC(=O)Nc2cccc(Cl)c2)CCN1,test_scaffolds
O=C1CN(c2ccccc2NC(=O)Nc2ccc(Cl)cc2)CCN1,test_scaffolds
Cc1cccc(NC(=O)Nc2ccccc2N2CCNC(=O)C2)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2ccccc2N2CCNC(=O)C2)cc1,test_scaffolds
COc1ccc(NC(=O)Nc2ccccc2N2CCNC(=O)C2)cc1,test_scaffolds
Cc1cc(C)cc(NC(=O)Nc2ccccc2N2CCNC(=O)C2)c1,test_scaffolds
CCCCS(=O)(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCNC(=O)C2)cc1,test_scaffolds
O=C1CN(c2ccccc2NC(=O)Cn2ccc3ccccc32)CCN1,test_scaffolds
O=C1CN(c2ccccc2NC(=O)c2ccc(=O)[nH]c2)CCN1,test_scaffolds
O=C(CNC(=O)NC1CC1)NCCc1ccccc1Cl,test_scaffolds
COc1nn(C)cc1C(=O)Nc1ccccc1N1CCNC(=O)C1,test_scaffolds
O=C1CN(c2ccccc2NC(=O)Nc2ccccc2)CCN1,test_scaffolds
O=C1CN(c2ccccc2NC(=O)Nc2ccc(F)cc2)CCN1,test_scaffolds
COc1cccc(NC(=O)Nc2ccccc2N2CCNC(=O)C2)c1,test_scaffolds
O=C1CN(c2ccccc2NC(=O)Nc2ccccc2F)CCN1,test_scaffolds
O=C(CCOc1ccccc1)Nc1cccc(F)c1F,test_scaffolds
CC(C)S(=O)(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cccc(F)c1F,test_scaffolds
O=C1CN(c2ccccc2NS(=O)(=O)c2ccccc2)CCN1,test_scaffolds
O=C1CN(c2ccccc2NS(=O)(=O)c2ccc(F)cc2)CCN1,test_scaffolds
O=C1CN(c2ccccc2NS(=O)(=O)c2cccc(F)c2)CCN1,test_scaffolds
O=C1CCC(C(=O)N2CCN(Cc3ccsc3)CC2)N1,test_scaffolds
O=C(CCn1ccc(=O)[nH]c1=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
CCCOC1CCCN(C(=O)c2cc(C)n[nH]2)C1,test_scaffolds
Cc1nc(CN(C)C(=O)C2CC2c2ccco2)cs1,test_scaffolds
CN(CC(=O)N1CCCCCC1)C(=O)c1c[nH]c2ccccc12,test_scaffolds
CN(CC(=O)N1CCCCC1)C(=O)c1c[nH]c2ccccc12,test_scaffolds
CC1CCN(C(=O)CN(C)C(=O)c2c[nH]c3ccccc23)CC1,test_scaffolds
CN(CC(=O)N1CCC(O)CC1)C(=O)c1c[nH]c2ccccc12,test_scaffolds
CN(CC(=O)N1CCC(C(N)=O)CC1)C(=O)c1c[nH]c2ccccc12,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)c1c[nH]c2ccccc12,test_scaffolds
CN(CC(=O)NCC1CCCCC1)C(=O)c1c[nH]c2ccccc12,test_scaffolds
Cc1cc(NC(=O)CN(C)C(=O)c2c[nH]c3ccccc23)sn1,test_scaffolds
COc1ncccc1NC(=O)N(C)Cc1csc(C)n1,test_scaffolds
O=C(NCC1CC=CCC1)Nc1cccc(F)c1F,test_scaffolds
Cc1nc(CNC(=O)Nc2cccc(F)c2F)oc1C,test_scaffolds
Cc1nccc(CNC(=O)Nc2cccc(F)c2F)n1,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(F)c2F)cn1,test_scaffolds
CC(NC(=O)Nc1cccc(F)c1F)C1CCCO1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1cccc(F)c1F,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Nc1cccc(F)c1F,test_scaffolds
CC1CCC(NC(=O)Nc2cccc(F)c2F)CC1,test_scaffolds
O=C(Nc1cccc(F)c1F)N1CCCCCC1,test_scaffolds
O=C(NCCc1ccccc1)Nc1cccc(F)c1F,test_scaffolds
O=C(NCC1CCCO1)Nc1cccc(F)c1F,test_scaffolds
O=C(Nc1ccc(F)c(C(F)(F)F)c1)NC1CC1,test_scaffolds
CC(C)=CCS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
O=C(c1ccc(Br)c(F)c1)N1CCCS1(=O)=O,test_scaffolds
NC(=O)c1cccc(OC(=O)c2ccc(Br)c(F)c2)c1,test_scaffolds
O=C(OCc1cccnc1)c1cccc2c1OCCO2,test_scaffolds
O=C(OCCc1cccs1)c1cnc2sccn2c1=O,test_scaffolds
O=C(OCCc1cccs1)c1cc(-c2ccco2)on1,test_scaffolds
CC1CC1C(=O)Oc1ccc2c(c1)OC(C)(C)CC2=O,test_scaffolds
CC1(C)CC(=O)c2ccc(OC(=O)C3CC3)cc2O1,test_scaffolds
CCn1cnnc1CNC(=O)NCc1ccnc(C)n1,test_scaffolds
CCn1cnnc1CNC(=O)NCC1CCCOC1,test_scaffolds
CCn1cnnc1CNC(=O)NCc1cc(C)on1,test_scaffolds
CSc1nnc(CSc2nccn2-c2ccccc2)s1,test_scaffolds
CSc1nnc(CSc2nnc(N3CCCC3)s2)s1,test_scaffolds
CCC(OC)C(=O)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
CCC(OC)C(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCC(OC)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)Nc2ccc(Cl)cn2)n1,test_scaffolds
CCC(OC)C(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CCC(OC)C(=O)Nc1nc(-c2cccc(F)c2)cs1,test_scaffolds
CCC(OC)C(=O)Nc1ccc(Cl)c2cccnc12,test_scaffolds
CCC(OC)C(=O)Nc1ccc(C)c2ncccc12,test_scaffolds
CCC(OC)C(=O)Nc1nc(-c2ccccc2C)cs1,test_scaffolds
CCC(OC)C(=O)Nc1nc(-c2cccc(Cl)c2)cs1,test_scaffolds
CCC(OC)C(=O)Nc1nc(-c2ccccc2F)cs1,test_scaffolds
CCC(OC)C(=O)Nc1ccccc1-c1cccs1,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)C2COCCO2)cc1,test_scaffolds
O=C(Nc1nc(-c2cccc(Cl)c2)ns1)C1CCC1,test_scaffolds
CC(CNC(=O)c1ccsc1)c1nc2ccccc2s1,test_scaffolds
Cc1ccc(C(=O)NC(C)CN(C)c2ccccc2)s1,test_scaffolds
O=C(NC1CCCC1)c1ccc(-c2ccco2)[nH]c1=O,test_scaffolds
Cc1ccc(CN(C)C(=O)c2ccc(C(N)=O)nc2)o1,test_scaffolds
CN(Cc1ccco1)C(=O)c1ccc(C(N)=O)nc1,test_scaffolds
NC(=O)c1ccc(C(=O)NCCc2cccs2)cn1,test_scaffolds
CC(NC(=O)c1ccc(C(N)=O)nc1)c1ccco1,test_scaffolds
COC1CCN(C(=O)c2nc(C(C)C)ncc2Cl)CC1,test_scaffolds
CNC(=O)c1cn(-c2ccc(S(=O)(=O)N3CCCC3)cn2)cn1,test_scaffolds
Cc1csc(CNC(=O)c2ccc(C(N)=O)nc2)n1,test_scaffolds
Cc1ccc(NC(=O)c2nc(C(C)C)ncc2Cl)nc1,test_scaffolds
CCN(Cc1ccco1)C(=O)c1ccc(C(N)=O)nc1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)NCc2nncn2C)n1,test_scaffolds
Cc1ccc(NCCNC(=O)Cn2cnc3ccccc32)nn1,test_scaffolds
NC(=O)c1ccc(C(=O)NCCC2CCCCC2)cn1,test_scaffolds
CCC(OC)C(=O)Nc1ccc2oc(C(C)C)nc2c1,test_scaffolds
CC(C)Oc1nnc(SCC(=O)c2ccc[nH]2)s1,test_scaffolds
CC(=O)Nc1nc(CSc2nnc(OC(C)C)s2)cs1,test_scaffolds
CC(C)(C)c1nnnn1CC(=O)c1ccc(F)c(F)c1,test_scaffolds
CC(C)(C)c1nnnn1CC(=O)c1ccc(Br)cc1,test_scaffolds
Cc1ccc(C(=O)Cn2nnnc2C(C)(C)C)c(C)c1,test_scaffolds
CC(C)(C)c1nnnn1CC(=O)NC(C1CC1)C1CC1,test_scaffolds
Cc1ccccc1C(=O)Cn1nnnc1C(C)(C)C,test_scaffolds
CCc1nnnn1CC(=O)c1ccc(OC)cc1OC,test_scaffolds
CCc1nnnn1CC(=O)c1cc(C)c(C)cc1C,test_scaffolds
CCc1nnnn1CC(=O)c1c(C)cc(C)cc1C,test_scaffolds
CCc1nnnn1CC(=O)c1cc(C)c(C)c(C)c1C,test_scaffolds
CCc1nnnn1Cc1cc(=O)oc2cc(C)ccc12,test_scaffolds
CCc1nnnn1Cc1cc(=O)oc2cc(Br)ccc12,test_scaffolds
CCc1nnnn1CC(=O)N1CCc2ccccc2C1,test_scaffolds
CCc1nnnn1CC(=O)c1cc(OC)ccc1OC,test_scaffolds
CCc1nnnn1Cc1nnnn1-c1ccccc1,test_scaffolds
CCc1nnnn1CC(=O)c1ccc(OC)c(OC)c1,test_scaffolds
CCc1nnnn1Cc1cc(Cl)cc2c1OCOC2,test_scaffolds
CCc1nnnn1Cc1cc(Cl)cc2cccnc12,test_scaffolds
CCc1nnnn1Cc1noc(-c2ccccc2Cl)n1,test_scaffolds
CCc1nnnn1Cc1noc(-c2ccc(Cl)cc2)n1,test_scaffolds
CCc1nnnn1Cc1cc(F)cc2cccnc12,test_scaffolds
CCc1nnnn1Cc1ccc(F)c2cccnc12,test_scaffolds
CCc1nnnn1Cc1noc(-c2cccc(C)c2)n1,test_scaffolds
CCc1nnnn1Cc1ccc(Cl)c2cccnc12,test_scaffolds
CCc1nnnn1Cc1c(Cl)ccc2cccnc12,test_scaffolds
CN(C)c1ccc(C(=O)NCCc2cccs2)cc1F,test_scaffolds
CN(C)c1ccc(C(=O)NCCC2CCCC2)cc1F,test_scaffolds
CN(C)c1ccc(C(=O)NC(C2CC2)C2CC2)cc1F,test_scaffolds
CCN(CC(=O)NC(C)c1ccco1)c1ccccc1,test_scaffolds
CN(C)c1ccc(C(=O)NCc2ccnn2C)cc1F,test_scaffolds
CC(NC(=O)CN(C)c1ccccc1)C1CCCO1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2ccc(C(N)=O)nc2)o1,test_scaffolds
Cn1ccnc1SCC(=O)N1CCC1c1ccccc1,test_scaffolds
CCc1ccc(CNC(=O)CSc2nccn2C)s1,test_scaffolds
Cc1ccnc(NC(=O)c2nc(C(C)C)ncc2Cl)c1,test_scaffolds
Cc1cccnc1NC(=O)c1nc(C(C)C)ncc1Cl,test_scaffolds
Cc1cccc(NC(=O)c2nc(C(C)C)ncc2Cl)n1,test_scaffolds
Cn1ccnc1SCC(=O)NCc1cc(Br)cs1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(N(C)C)c(F)c2)cs1,test_scaffolds
CN(C)c1ccc(C(=O)Nc2nncs2)cc1F,test_scaffolds
CCc1nc2cc(NC(=O)C(CC)OC)ccc2o1,test_scaffolds
CCC(OC)C(=O)Nc1ccc(-n2cc[nH]c2=O)cc1,test_scaffolds
Cn1ccnc1SCC(=O)NCC1CCCOC1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(N(C)C)c(F)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(N(C)C)c(F)c2)s1,test_scaffolds
CN(Cc1ccoc1)C(=O)c1ccc(C(N)=O)nc1,test_scaffolds
Cn1ccnc1SCC(=O)Nc1ccn(CC(N)=O)n1,test_scaffolds
Cc1cc(NC(=O)c2occc2C)n(CCC#N)n1,test_scaffolds
Cc1cc(NC(=O)c2ccc(C)o2)n(CCC#N)n1,test_scaffolds
CC(C#N)CN(C)C(=O)c1cc(-c2cccnc2)on1,test_scaffolds
Cc1ccc(-c2nc(C(=O)N(C)CC(C)C#N)cs2)o1,test_scaffolds
CC(C#N)CN(C)C(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CC(C#N)CN(C)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
CC(C#N)CN(C)C(=O)Cc1cccc2cccnc12,test_scaffolds
Cc1nn(C)c2sc(C(=O)N(C)CC(C)C#N)cc12,test_scaffolds
CC(C#N)CN(C)C(=O)CSc1nc2ccccc2o1,test_scaffolds
O=C(NCc1cccs1)N1CCCC(C(=O)N2CCCC2)C1,test_scaffolds
CCN(CC(=O)NCc1cnn(C)c1)c1ccccc1,test_scaffolds
Cc1ccc(C(C)NC(=O)CSc2nccn2C)s1,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc(C(N)=O)nc1,test_scaffolds
CCC(OC)C(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
Cn1nc2c(c1NC(=O)c1ccc(=O)n(C)n1)CCC2,test_scaffolds
CCc1nc(CC(=O)Nc2c3c(nn2C)CCC3)cs1,test_scaffolds
Cn1nc2c(c1NC(=O)c1c[nH]c(=O)c(Cl)c1)CCC2,test_scaffolds
Cn1nc2c(c1NC(=O)c1ccc(Br)c(F)c1)CCC2,test_scaffolds
Cc1cc(Br)ccc1C(=O)Nc1c2c(nn1C)CCC2,test_scaffolds
Cn1nc2c(c1NC(=O)CNC(=O)NC1CC1)CCC2,test_scaffolds
Cn1nc2c(c1NC(=O)c1ccc(Br)cc1F)CCC2,test_scaffolds
Cn1nc2c(c1NC(=O)c1cc(F)ccc1F)CCC2,test_scaffolds
Cn1nc2c(c1NC(=O)c1ccc(=O)[nH]c1)CCC2,test_scaffolds
Cn1ccnc1SCC(=O)NCCNc1cnccn1,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(N(C)C)c(F)c1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)N(C)Cc2cscn2)n1,test_scaffolds
Cc1ccsc1CNC(=O)CSc1nccn1C,test_scaffolds
CCC(NC(=O)CSc1nccn1C)c1cccs1,test_scaffolds
CCN(CC1CCCO1)C(=O)c1[nH]nc(C2CC2)c1Br,test_scaffolds
CCN(CC1CCCO1)C(=O)c1csc(NC(C)=O)n1,test_scaffolds
O=C(Nc1cccs1)N1CCCC(C(=O)N2CCOCC2)C1,test_scaffolds
O=C(NCCNC(=O)C1Cc2ccccc2O1)C1CC1,test_scaffolds
CC1CCC(N(C(=O)c2cc(Cl)c[nH]2)C2CC2)CC1,test_scaffolds
CC1CCC(N(C(=O)c2cc(Br)c[nH]2)C2CC2)CC1,test_scaffolds
O=C(NCCOc1ccc(Br)cc1)c1csnn1,test_scaffolds
O=C(NCC1CCCO1)C1CCN(C(=O)Nc2cccs2)CC1,test_scaffolds
C#CCN(Cc1ccccc1Cl)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
C#CCN(C(=O)c1c[nH]c(=O)c(Cl)c1)C1CCCCC1,test_scaffolds
C#CCN(C(=O)CNC(=O)NC1CC1)C1CCCCC1,test_scaffolds
C#CCN(C(=O)c1ccn(C)c(=O)c1)C1CCCCC1,test_scaffolds
C#CCN(C(=O)c1ccc(=O)[nH]c1)C1CCCCC1,test_scaffolds
CC(C)CN(C)C(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
Cc1cc(C(=O)N(C)CC(C)C)c2ccc(Br)cc2n1,test_scaffolds
O=C(NCc1nc(-c2cccs2)no1)c1c[nH]nn1,test_scaffolds
O=C(Cn1cncn1)NCc1nc(-c2cccs2)no1,test_scaffolds
Cc1cc(C(=O)NCCCn2c(C)cc3ccccc32)no1,test_scaffolds
CC(C)(C)n1cc(NC(=O)c2sccc2C2CC2)cn1,test_scaffolds
Cn1ccc(C(=O)Nc2cnn(C(C)(C)C)c2)cc1=O,test_scaffolds
Cc1cc(C(=O)Nc2cnn(C(C)(C)C)c2)c(C)s1,test_scaffolds
CC(C)(C)n1cc(NC(=O)CCc2ccccc2)cn1,test_scaffolds
O=C(c1csnn1)N1CC2CC3CC(C2)CC1C3,test_scaffolds
Cc1nc(C(=O)NCc2noc(-c3ccsc3)n2)cs1,test_scaffolds
O=C(NC1CCN(Cc2ccccc2)C1=O)C1CCC1,test_scaffolds
CC(CN(C)c1ccccc1)NC(=O)c1cccs1,test_scaffolds
Cc1ccsc1C(=O)NC(C)CN(C)c1ccccc1,test_scaffolds
CC(c1ccncc1)N(C)C(=O)c1c[nH]c(=O)c(Cl)c1,test_scaffolds
CC(c1ccncc1)N(C)C(=O)C1CCN(C)C(=O)C1,test_scaffolds
Cc1csc(=O)n1CC(=O)N(C)C(C)c1ccncc1,test_scaffolds
O=C(NC1(c2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nn1,test_scaffolds
COC(=O)CN1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
Cc1nnc(NC2CCCCNC2=O)c(C#N)c1C,test_scaffolds
O=C1NCCCCC1Nc1ncnc2ccsc12,test_scaffolds
N#Cc1cccnc1NCCOc1ccc(Br)cc1,test_scaffolds
Brc1ccc(OCCNc2ccc3nnnn3n2)cc1,test_scaffolds
N#Cc1ccc(NCCOc2ccc(Br)cc2)nc1,test_scaffolds
CCC(C)NC(=O)C(C)Nc1nc2ccccc2o1,test_scaffolds
c1cc2nnnn2nc1N1CC2CC3CC(C2)CC1C3,test_scaffolds
CC(c1ccncc1)N(C)c1ncnc2ccsc12,test_scaffolds
CC(c1ccncc1)N(C)c1ncnc2sccc12,test_scaffolds
CC(c1ccncc1)N(C)c1nc2ccccc2o1,test_scaffolds
N#Cc1ccc(Sc2ncc(-c3ccccc3)o2)nc1,test_scaffolds
FC(F)(F)c1ccn(Cc2cn3cc(Cl)ccc3n2)n1,test_scaffolds
CSc1nnc(CN2CCc3cc(Br)ccc32)s1,test_scaffolds
CCc1ccc(S(=O)(=O)N(CC)Cc2cnn(C)c2)s1,test_scaffolds
CCc1ccc(S(=O)(=O)N(C)Cc2cscn2)s1,test_scaffolds
CC(CN(C)c1ccccc1)NS(=O)(=O)c1cn[nH]c1,test_scaffolds
CC(CN(C)c1ccccc1)NS(=O)(=O)c1cccs1,test_scaffolds
CCN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(C)s1,test_scaffolds
CCN(Cc1cnn(C)c1)S(=O)(=O)c1cccs1,test_scaffolds
CC(NS(=O)(=O)c1cccnc1)C(=O)NC1CCCC1,test_scaffolds
Cc1cnc2c(S(=O)(=O)N(C)CC(C)C)cccc2c1,test_scaffolds
CCS(=O)(=O)N1CCC(c2cc3ccccc3[nH]2)CC1,test_scaffolds
CS(=O)(=O)N1CCC(c2cc3ccccc3[nH]2)CC1,test_scaffolds
CC(c1ccncc1)N(C)S(=O)(=O)Cc1ccccc1,test_scaffolds
CCS(=O)(=O)NCc1ccc(-n2c(C)c[nH]c2=O)cc1,test_scaffolds
Cc1c[nH]c(=O)n1-c1ccc(CNS(C)(=O)=O)cc1,test_scaffolds
CC(C)(C)c1nnnn1CC(O)c1ccc(Cl)cc1,test_scaffolds
CC(C)(C)c1nnnn1CC(O)c1ccc(F)cc1F,test_scaffolds
CN(CCCc1nc2ccccc2[nH]1)C(=O)NC1CC1,test_scaffolds
Cc1cccc(NC(=O)CCNC(=O)NC2CC2)n1,test_scaffolds
C#CCCN1CCN(C(=O)Nc2ccccn2)CC1,test_scaffolds
C#CCCN1CCN(C(=O)Nc2ncccc2C)CC1,test_scaffolds
CCN(Cc1cnn(C)c1)C(=O)Nc1nc(C)c(C)s1,test_scaffolds
CCN(Cc1cnn(C)c1)C(=O)Nc1nc(C)cs1,test_scaffolds
CCN(Cc1cnn(C)c1)C(=O)Nc1ncc(C)s1,test_scaffolds
CCN(Cc1cnn(C)c1)C(=O)Nc1nccs1,test_scaffolds
O=C(NCc1ccnc(-n2ccnc2)c1)NC1CC1,test_scaffolds
C#CCN(C(=O)Nc1cc(C)on1)C1CCCCC1,test_scaffolds
Cc1ccc(NC(=O)N(C)CC(C)C)c2cccnc12,test_scaffolds
CC(C)CN(C)C(=O)Nc1cccc2cccnc12,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccccn2)cn1,test_scaffolds
Cc1cccnc1NC(=O)Nc1cnn(C(C)(C)C)c1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccc(Cl)cc2)cn1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2cccc(Cl)c2)cn1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccc(F)cc2)cn1,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1,test_scaffolds
O=C(Nc1cccnc1)N1CC2CC3CC(C2)CC1C3,test_scaffolds
O=C(NC1CC1)NC1CCN(Cc2ccccc2)C1=O,test_scaffolds
CC(c1ccncc1)N(C)C(=O)Nc1ccncc1,test_scaffolds
Cc1cc(NC(=O)N(C)C(C)c2ccncc2)n(C)n1,test_scaffolds
CC(c1ccncc1)N(C)C(=O)NCc1cccnc1,test_scaffolds
CCNC(=O)N1CCC(c2cc3ccccc3[nH]2)CC1,test_scaffolds
CC(c1ccncc1)N(C)C(=O)NCCc1ccsc1,test_scaffolds
CC(c1ccncc1)N(C)C(=O)NCC1CCCOC1,test_scaffolds
Cc1cc(CNC(=O)N(C)C(C)c2ccncc2)no1,test_scaffolds
O=C(NCCNC(=O)N1CC2CCC1C2)C1CC1,test_scaffolds
O=C(NCCc1cccs1)c1c(O)cc(F)cc1F,test_scaffolds
CC1CC(C)CN(C(=O)c2nc(C(C)C)ncc2Cl)C1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)NCc2cccnc2)n1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)Nc2ccccn2)n1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccc(Br)cc1O,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)NC(C)C2CC2)n1,test_scaffolds
CCC(OC)C(=O)Nc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
CCC(OC)C(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1csc(CNC(=O)C(c2ccccc2)N(C)C)n1,test_scaffolds
O=C(Nc1nncs1)c1c(O)cc(F)cc1F,test_scaffolds
CC(Oc1ccc(F)c(F)c1)C(=O)Nc1nncs1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(Br)cc2O)s1,test_scaffolds
CCc1nnc(NC(=O)c2c(O)cc(F)cc2F)s1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(Br)cc2O)s1,test_scaffolds
Cc1nnc(NC(=O)c2c(O)cc(F)cc2F)s1,test_scaffolds
Cc1nnc(NC(=O)C(C)Oc2ccc(F)c(F)c2)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2c(O)cc(F)cc2F)s1,test_scaffolds
O=C(NCCC1CCCC1)c1c(O)cc(F)cc1F,test_scaffolds
CN(C)C(C(=O)NCc1ccnn1C)c1ccccc1,test_scaffolds
Cn1nccc1CNC(=O)c1ccc(Br)cc1O,test_scaffolds
Cn1nccc1CNC(=O)c1c(O)cc(F)cc1F,test_scaffolds
O=C(Nc1nc[nH]n1)c1ccc(-c2ccco2)[nH]c1=O,test_scaffolds
CC(Cn1cccn1)NC(=O)c1c(O)cc(F)cc1F,test_scaffolds
CCC(OC)C(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CNC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)o1,test_scaffolds
CCNC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)o1,test_scaffolds
CC(C)NC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)o1,test_scaffolds
Cc1nc(CNC(=O)c2c(O)cc(F)cc2F)cs1,test_scaffolds
Cc1nc(CNC(=O)c2nc(C(C)C)ncc2Cl)cs1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)NCC2CC2)n1,test_scaffolds
NC(=O)CSc1nnc(CCc2nc3ccccc3[nH]2)o1,test_scaffolds
Cn1cc(CCNC(=O)c2ccc(Br)cc2O)cn1,test_scaffolds
Cn1cc(CCNC(=O)c2c(O)cc(F)cc2F)cn1,test_scaffolds
CCC(OC)C(=O)NCc1ccsc1-n1cccc1,test_scaffolds
O=C(Nc1nnc(-c2ccsc2)o1)c1ccc2ncsc2c1,test_scaffolds
NC(=O)c1ccc(OCC(=O)NCC2CCC2)cc1,test_scaffolds
O=C(Nc1nnc(-c2ccsc2)o1)C1CCCCC1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCc1ccccc1CO,test_scaffolds
O=C(NCc1ccccc1CO)c1cc(Cl)c[nH]1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2ccccc2CO)c1,test_scaffolds
O=C(Cc1ccccc1)Nc1nnc(-c2ccsc2)o1,test_scaffolds
COc1ccc(CC(=O)Nc2nnc(-c3ccsc3)o2)cc1,test_scaffolds
CCOc1ccc(CC(=O)Nc2nnc(-c3ccsc3)o2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1nnc(-c2ccsc2)o1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)Nc1nnc(-c2ccsc2)o1,test_scaffolds
Cc1cccc(CC(=O)Nc2nnc(-c3ccsc3)o2)c1,test_scaffolds
O=C(Cc1cccs1)Nc1nnc(-c2ccsc2)o1,test_scaffolds
O=C(NCc1ccccc1CO)c1cc(Br)c[nH]1,test_scaffolds
CCC(OC)C(=O)Nc1nnc(SCc2cccs2)s1,test_scaffolds
O=C(Nc1nnc(-c2ccsc2)o1)c1cc(=O)c2ccccc2o1,test_scaffolds
CN(Cc1ccoc1)C(=O)c1c(O)cc(F)cc1F,test_scaffolds
O=C(Cc1ccccc1Cl)Nc1nnc(-c2ccsc2)o1,test_scaffolds
Cc1nnsc1C(=O)Nc1nnc(-c2ccsc2)o1,test_scaffolds
O=C(CSc1ccc(F)cc1)Nc1nnc(-c2ccsc2)o1,test_scaffolds
O=C(Nc1nnc(-c2ccsc2)o1)c1cnc2ccccc2n1,test_scaffolds
COc1cccc(CC(=O)Nc2nnc(-c3ccsc3)o2)c1,test_scaffolds
Cc1ccc(SCC(=O)Nc2nnc(-c3ccsc3)o2)cc1,test_scaffolds
Cc1ccc(CC(=O)Nc2nnc(-c3ccsc3)o2)c(C)c1,test_scaffolds
CCc1ccc(CC(=O)Nc2nnc(-c3ccsc3)o2)cc1,test_scaffolds
CN(C)C(C(=O)NCc1cnn(C)c1)c1ccccc1,test_scaffolds
Cc1ccc(CC(=O)Nc2nnc(-c3ccsc3)o2)cc1C,test_scaffolds
CCSc1ccc(CC(=O)Nc2nnc(-c3ccsc3)o2)cc1,test_scaffolds
CN(CC(=O)NCc1cnn(C)c1)c1ccccc1,test_scaffolds
COc1ccc(CC(=O)Nc2nnc(-c3ccsc3)o2)cc1C,test_scaffolds
Cc1ccc(C)c(CC(=O)Nc2nnc(-c3ccsc3)o2)c1,test_scaffolds
COc1ccc(SCC(=O)Nc2nnc(-c3ccsc3)o2)cc1,test_scaffolds
Cc1occc1CN(C)C(=O)c1c(O)cc(F)cc1F,test_scaffolds
Cc1nc(C)c(-c2nnc(NC(=O)c3cc4ccccc4[nH]3)o2)s1,test_scaffolds
CC(C)(C)c1ncc(C(=O)Nc2cc[nH]n2)s1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cc[nH]n2)c1C,test_scaffolds
O=C(CCCOc1ccccc1F)Nc1ccn[nH]1,test_scaffolds
CC(C)Oc1ncc(C(=O)Nc2cc[nH]n2)cc1Cl,test_scaffolds
CN(C)c1nc2sc(C(=O)Nc3cc[nH]n3)cc2s1,test_scaffolds
Cc1nc(C)c(-c2nnc(NC(=O)CCc3ccccc3)o2)s1,test_scaffolds
CC(C)COc1ccc(C(=O)Nc2cc[nH]n2)cn1,test_scaffolds
CCCCc1nc(C)c(C(=O)Nc2cc[nH]n2)s1,test_scaffolds
CCCc1nc(C)c(C(=O)Nc2cc[nH]n2)s1,test_scaffolds
CN(CC(=O)Nc1cc[nH]n1)S(=O)(=O)c1cccnc1,test_scaffolds
O=C(Nc1cc[nH]n1)c1ccc(OC2CCCC2)cc1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2cc[nH]n2)s1,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3sc(C)nc3C)o2)n(C)n1,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1nnc(-c2sc(C)nc2C)o1,test_scaffolds
CCn1nccc1C(=O)Nc1nnc(-c2sc(C)nc2C)o1,test_scaffolds
Cc1nc(C)c(-c2nnc(NC(=O)c3ccnn3C)o2)s1,test_scaffolds
Cc1csc(=O)n1CCC(=O)Nc1cc[nH]n1,test_scaffolds
CN(CC(=O)Nc1cc(C2CC2)n[nH]1)c1ccccc1,test_scaffolds
O=C(NCc1ccoc1)c1ccc(Br)cc1O,test_scaffolds
O=C(NCc1ccoc1)c1c(O)cc(F)cc1F,test_scaffolds
O=C(Nc1nnc(C(F)F)s1)c1c(O)cc(F)cc1F,test_scaffolds
CN(Cc1cscn1)C(=O)c1c(O)cc(F)cc1F,test_scaffolds
O=C(Cc1csc(Nc2ncccn2)n1)NCCc1ccccc1,test_scaffolds
Cc1nnc(NC(=O)Cc2csc(Nc3ncccn3)n2)s1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)NCC2CC2C)n1,test_scaffolds
O=C(NC(C1CC1)C1CC1)c1c(O)cc(F)cc1F,test_scaffolds
CC(CC(=O)N1CCCC(N2CCNC2=O)C1)C1CC1,test_scaffolds
O=C(C1CCOC1)N1CCCC(N2CCNC2=O)C1,test_scaffolds
Cc1nc(C(=O)N2CCCC(N3CCNC3=O)C2)cs1,test_scaffolds
Cc1cc(C)nc(Nc2nc(CC(=O)N3CCCC3)cs2)n1,test_scaffolds
O=C(c1cc(Cl)c[nH]1)N1CCCC(N2CCNC2=O)C1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(N3CCNC3=O)C2)o1,test_scaffolds
O=C(c1cccnc1)N1CCCC(N2CCNC2=O)C1,test_scaffolds
O=C(c1ccco1)N1CCCC(N2CCNC2=O)C1,test_scaffolds
Cc1ccoc1C(=O)N1CCCC(N2CCNC2=O)C1,test_scaffolds
O=C(c1cc(Br)c[nH]1)N1CCCC(N2CCNC2=O)C1,test_scaffolds
CN(CC(=O)NCC1CCCCO1)c1ccccc1,test_scaffolds
O=C(Cc1csc(Nc2ccccn2)n1)NCc1ccccc1,test_scaffolds
O=C(Cc1csc(Nc2ccccn2)n1)NCc1ccccc1F,test_scaffolds
Cc1ccc(CNC(=O)Cc2csc(Nc3ccccn3)n2)cc1,test_scaffolds
C#CCCN1CCN(C(=O)c2ccc(=O)n(C)n2)CC1,test_scaffolds
Cc1cccc(NC(=O)CCNC(=O)C2CCOC2)n1,test_scaffolds
O=C(Cc1csc(Nc2ccccn2)n1)Nc1ccon1,test_scaffolds
Cc1cc(NC(=O)Cc2csc(Nc3ccccn3)n2)no1,test_scaffolds
Cc1cc(NC(=O)Cc2csc(Nc3ccccn3)n2)sn1,test_scaffolds
Cc1cccc(Nc2nc(CC(=O)N3CCCC3)cs2)n1,test_scaffolds
Cc1nc(CN(C)C(=O)c2c(O)cc(F)cc2F)cs1,test_scaffolds
Cc1cccc(Nc2nc(CC(=O)NCc3ccccc3)cs2)n1,test_scaffolds
O=C(CNC(=O)c1ccccn1)NCc1ccccn1,test_scaffolds
Cc1ccc(C(=O)NCCOc2ccc(Br)cc2)n1C,test_scaffolds
C#CCN(Cc1ccc(F)cc1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
Cc1cccc(Nc2nc(CC(=O)Nc3ccon3)cs2)n1,test_scaffolds
Cc1cccc(Nc2nc(CC(=O)Nc3cc(C)on3)cs2)n1,test_scaffolds
C#CCN(Cc1ccc(F)cc1)C(=O)c1cc(Br)c[nH]1,test_scaffolds
O=C(NCc1nc(-c2cccs2)no1)c1n[nH]c(=O)[nH]1,test_scaffolds
Cc1ncsc1C(=O)NCc1nc(-c2cccs2)no1,test_scaffolds
Cc1cc(NC(=O)Cc2csc(Nc3cccc(C)n3)n2)sn1,test_scaffolds
Cc1ccnc(Nc2nc(CC(=O)N3CCCC3)cs2)c1,test_scaffolds
Cc1ccnc(Nc2nc(CC(=O)NCc3ccccc3)cs2)c1,test_scaffolds
Cc1ccnc(Nc2nc(CC(=O)Nc3ccon3)cs2)c1,test_scaffolds
Cc1ccnc(Nc2nc(CC(=O)Nc3cc(C)on3)cs2)c1,test_scaffolds
Cc1ccnc(Nc2nc(CC(=O)Nc3cc(C)ns3)cs2)c1,test_scaffolds
O=C(Cc1csc(Nc2ccc(Cl)cn2)n1)N1CCCC1,test_scaffolds
COCC(=O)N1CCC(c2cc3ccccc3[nH]2)CC1,test_scaffolds
CCC(=O)N1CCC(c2cc3ccccc3[nH]2)CC1,test_scaffolds
O=C(Cc1csc(Nc2ccc(Cl)cn2)n1)Nc1ccon1,test_scaffolds
COC(=O)c1ccc2c(c1)Sc1ncccc1N(C)C2=O,test_scaffolds
CCN1C(=O)c2ccc(C(=O)OC)cc2Sc2ncccc21,test_scaffolds
CN1C(=O)c2ccc(C#N)cc2Sc2ncccc21,test_scaffolds
CCN1C(=O)c2ccc(C#N)cc2Sc2ncccc21,test_scaffolds
CC(C)N1C(=O)c2ccc(C#N)cc2Sc2ncccc21,test_scaffolds
CCOC(=O)c1ccc(-c2ccco2)n1CC(N)=O,test_scaffolds
COC(=O)c1ccc(-c2ccco2)n1C(C)C(N)=O,test_scaffolds
CCOC(=O)c1ccc(-c2ccco2)n1C(C)C(N)=O,test_scaffolds
CCC(C(N)=O)n1c(C(=O)OC)ccc1-c1ccco1,test_scaffolds
CCOC(=O)c1ccc(-c2ccco2)n1C(CC)C(N)=O,test_scaffolds
N#CC(C(=O)c1ccc(NC(=O)c2ccco2)s1)c1ccccn1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1C(=O)C(C#N)c1ccccn1,test_scaffolds
CC(=O)NC(C(=O)C(C#N)c1ccccn1)C1CCCC1,test_scaffolds
Cn1ncc(C(=O)C(C#N)c2ccccn2)c1-n1cccc1,test_scaffolds
N#CC(C(=O)Cc1ccc(OC(F)(F)F)cc1)c1ccccn1,test_scaffolds
CC(C(=O)Nc1cnn(C(C)(C)C)c1)n1cncn1,test_scaffolds
CC(C)(C)n1cc(NC(=O)C2CC3CCC2C3)cn1,test_scaffolds
CC(C)(C)n1cc(NC(=O)CC2CCCCC2)cn1,test_scaffolds
O=C(Nc1nc(-c2cccc(Cl)c2)ns1)C1CCOC1,test_scaffolds
O=C(Nc1nc(-c2cccc(Cl)c2)ns1)c1ccoc1,test_scaffolds
O=C(c1ccc[nH]c1=O)N1CC2CC3CC(C2)CC1C3,test_scaffolds
O=C(NCc1noc(-c2ccsc2)n1)c1cc(Cl)c[nH]1,test_scaffolds
O=C(NCc1noc(-c2ccsc2)n1)C1CCCCC1,test_scaffolds
COCC(=O)NCc1ccc(-n2c(C)c[nH]c2=O)cc1,test_scaffolds
Cc1c[nH]c(=O)n1-c1ccc(CNC(=O)C(C)C)cc1,test_scaffolds
CCCC(=O)NCc1ccc(-n2c(C)c[nH]c2=O)cc1,test_scaffolds
CCC(=O)NCc1ccc(-n2c(C)c[nH]c2=O)cc1,test_scaffolds
Cc1ccccc1-n1ncc(C(=O)C(C#N)c2ccccn2)c1C,test_scaffolds
CN(c1ccccc1)c1ccccc1C(=O)C(C#N)c1ccccn1,test_scaffolds
O=C(NCC(=O)N1CC2CC3CC(C2)CC1C3)C1CC1,test_scaffolds
N#CC(C(=O)Cc1csc(N2CCNC2=O)n1)c1ccccn1,test_scaffolds
CC(C)(C(=O)C(C#N)c1ccccn1)c1ccc(Br)cc1,test_scaffolds
Cc1cnn(-c2ccc(C(=O)C(C#N)c3ccccn3)cc2)c1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccccc2)cn1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccccc2Br)cn1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2cccc(Br)c2)cn1,test_scaffolds
Cc1cccc(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
Cc1ccccc1NC(=O)Nc1cnn(C(C)(C)C)c1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccccc2Cl)cn1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2cccc(F)c2)cn1,test_scaffolds
N#CC(C(=O)CCC(=O)c1ccc(F)cc1F)c1ccccn1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccccc2F)cn1,test_scaffolds
CC(C)CN(C)C(=O)Nc1cccc2ncccc12,test_scaffolds
CCN(C(=O)Nc1ccc(N(C)C(C)=O)cc1)C1CC1,test_scaffolds
CNC(=O)N1CCC(c2cc3ccccc3[nH]2)CC1,test_scaffolds
CNC(=O)NCc1ccc(-n2c(C)c[nH]c2=O)cc1,test_scaffolds
CCNC(=O)NCc1ccc(-n2c(C)c[nH]c2=O)cc1,test_scaffolds
CCC(OC)C(=O)C(C#N)c1ccc2ccccc2n1,test_scaffolds
NC(=O)c1ccc(C(=O)OCc2ccc(Cl)cc2)cn1,test_scaffolds
CCC(OC)C(=O)C(C#N)c1nc2ccccc2o1,test_scaffolds
NC(=O)c1ccc(C(=O)OCc2ccccc2)cn1,test_scaffolds
NC(=O)c1ccc(C(=O)OCc2ccccc2F)cn1,test_scaffolds
NC(=O)c1ccc(C(=O)OCc2ccccc2Cl)cn1,test_scaffolds
NC(=O)c1ccc(C(=O)OCc2cccc(F)c2)cn1,test_scaffolds
NC(=O)c1ccc(C(=O)OCc2ccc(F)cc2)cn1,test_scaffolds
CC(OC(=O)c1ccc(C(N)=O)nc1)c1ccccc1,test_scaffolds
Cc1ccc(OC(=O)c2nc(C(C)C)ncc2Cl)cn1,test_scaffolds
NC(=O)c1ccc(C(=O)OCCc2cccs2)cn1,test_scaffolds
CC1CC1C(=O)OCc1cccc(OCC(N)=O)c1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)NCC1(CO)CC1,test_scaffolds
NC(=O)COc1cccc(COC(=O)C2CCCC2)c1,test_scaffolds
NC(=O)COc1cccc(COC(=O)c2ccco2)c1,test_scaffolds
CCc1nc(COc2cc(Cl)ccc2C(N)=O)no1,test_scaffolds
Cc1nc(COc2cc(Cl)ccc2C(N)=O)no1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC2(CO)CC2)cc1,test_scaffolds
Cc1cccc(S(=O)(=O)NCC2(CO)CC2)c1,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1ccccc1F,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1ccc(F)cc1,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1cccc(F)c1,test_scaffolds
NC(=O)c1ccc(Cl)cc1OCC(=O)c1ccc[nH]1,test_scaffolds
CCc1ccc(S(=O)(=O)NCC2(CO)CC2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC2(CO)CC2)c(C)c1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCC2(CO)CC2)c1,test_scaffolds
COc1cccc(S(=O)(=O)NCC2(CO)CC2)c1,test_scaffolds
COc1ccccc1S(=O)(=O)NCC1(CO)CC1,test_scaffolds
COc1ccc(S(=O)(=O)NCC2(CO)CC2)cc1,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1ccc(Cl)cc1,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1ccc(F)c(F)c1,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1cc(F)cc(F)c1,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1cc(F)ccc1F,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1c(F)cccc1F,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1ccc(F)cc1F,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)NCC2(CO)CC2)cc1,test_scaffolds
CCCc1ccc(S(=O)(=O)NCC2(CO)CC2)cc1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)NCC2(CO)CC2)c(C)c1,test_scaffolds
CC(C)c1ccc(S(=O)(=O)NCC2(CO)CC2)cc1,test_scaffolds
CCOc1ccccc1S(=O)(=O)NCC1(CO)CC1,test_scaffolds
COc1ccc(S(=O)(=O)NCC2(CO)CC2)cc1C,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)NCC1(CO)CC1,test_scaffolds
CCOc1ccc(S(=O)(=O)NCC2(CO)CC2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC2(CO)CC2)cc1Cl,test_scaffolds
Cc1ccc(Cl)cc1S(=O)(=O)NCC1(CO)CC1,test_scaffolds
CC(C)(C)c1ccc(S(=O)(=O)NCC2(CO)CC2)cc1,test_scaffolds
Cc1cc(C)c(C)c(S(=O)(=O)NCC2(CO)CC2)c1C,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)NCC2(CO)CC2)cc1,test_scaffolds
CCOc1ccc(C)cc1S(=O)(=O)NCC1(CO)CC1,test_scaffolds
CCOc1ccc(S(=O)(=O)NCC2(CO)CC2)cc1C,test_scaffolds
CCc1ccc(OC)c(S(=O)(=O)NCC2(CO)CC2)c1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)NCC2(CO)CC2)c1,test_scaffolds
COc1ccc(S(=O)(=O)NCC2(CO)CC2)cc1OC,test_scaffolds
COc1ccc(S(=O)(=O)NCC2(CO)CC2)c(OC)c1,test_scaffolds
CCOc1ccc(S(=O)(=O)NCC2(CO)CC2)cc1F,test_scaffolds
COC(=O)c1sccc1S(=O)(=O)NCC1(CO)CC1,test_scaffolds
COc1ccc(S(=O)(=O)NCC2(CO)CC2)cc1Cl,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1cccc(C(F)(F)F)c1,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1cc(Cl)ccc1Cl,test_scaffolds
Cc1c(C)c(C)c(S(=O)(=O)NCC2(CO)CC2)c(C)c1C,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)NCC2(CO)CC2)c(C)c1,test_scaffolds
CCOc1c(C)cc(S(=O)(=O)NCC2(CO)CC2)cc1C,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1ccccc1Br,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1ccc(Br)cc1,test_scaffolds
Cc1cc(S(=O)(=O)NCC2(CO)CC2)c(Cl)cc1Cl,test_scaffolds
CCC(=O)Nc1ccc(S(=O)(=O)NCC2(CO)CC2)c(C)c1,test_scaffolds
CC(NC(=O)CCc1ccccn1)c1ccccc1,test_scaffolds
COc1ccc(CNC(=O)CCc2ccccn2)cc1,test_scaffolds
COc1ccccc1CNC(=O)CCc1ccccn1,test_scaffolds
O=C(CCc1ccccn1)NCc1ccc(F)cc1,test_scaffolds
CC(NC(=O)CCc1ccccn1)c1ccccc1Cl,test_scaffolds
N#Cc1ccc(CNC(=O)CCc2ccccn2)cc1,test_scaffolds
O=C(CCc1ccccn1)NCc1ccc(Cl)cc1,test_scaffolds
O=C(CCc1ccccn1)NCc1ccccc1Cl,test_scaffolds
O=C(CCc1ccccn1)NCCc1ccccn1,test_scaffolds
O=C(CCc1ccccn1)NCc1ccc(Cl)cc1Cl,test_scaffolds
Cc1ccc(CNC(=O)CCc2ccccn2)cc1,test_scaffolds
O=C(CCc1ccccn1)NCc1ccccc1F,test_scaffolds
CC(NC(=O)CCc1ccccn1)c1cccc(Cl)c1,test_scaffolds
Cc1ccccc1C(C)NC(=O)CCc1ccccn1,test_scaffolds
CC(NC(=O)CCc1ccccn1)c1ccccc1Br,test_scaffolds
CC(NC(=O)CCc1ccccn1)c1cccc(F)c1,test_scaffolds
Cc1cc(CNC(=O)CCc2ccccn2)ccc1F,test_scaffolds
Cc1cccc(CNC(=O)CCc2ccccn2)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)CCc2ccccn2)cc1,test_scaffolds
N#Cc1cccc(CNC(=O)CCc2ccccn2)c1,test_scaffolds
O=C(CCc1ccccn1)NCc1cc(Br)ccc1F,test_scaffolds
CC(=O)c1cccc(OC(C)C(=O)Nc2nncs2)c1,test_scaffolds
Cc1cc(C)c(S(N)(=O)=O)cc1C(=O)Nc1nncs1,test_scaffolds
CCNC(=O)NC1(C(=O)Nc2ncc(C)s2)CCCC1,test_scaffolds
O=C(CCc1ccccn1)NCc1cc(F)cc(Br)c1,test_scaffolds
CSc1ccc(CNC(=O)CCc2ccccn2)cc1,test_scaffolds
CC(C)(NC(=O)CCc1ccccn1)c1ccccc1,test_scaffolds
CC(NC(=O)CCc1ccccn1)c1ccc(Br)cc1,test_scaffolds
Cc1n[nH]c(C(=O)NC(C)C(=O)N2CCCC2)c1Br,test_scaffolds
CC(NC(=O)c1c[nH]c(=O)c(Cl)c1)C(=O)N1CCCC1,test_scaffolds
CCCc1cc(C(=O)NC(C)C(=O)N2CCCC2)[nH]n1,test_scaffolds
CCc1ncc(C(=O)NC(C)C(=O)N2CCOCC2)s1,test_scaffolds
Cc1noc(C)c1C(=O)NC(C)C(=O)N1CCOCC1,test_scaffolds
CC(NC(=O)CC1C=CCC1)C(=O)N1CCOCC1,test_scaffolds
Cc1occc1C(=O)NC(C)C(=O)N1CCOCC1,test_scaffolds
C#CCN(Cc1ccco1)C(=O)c1[nH]nc(C)c1Br,test_scaffolds
C#CCN(Cc1ccco1)C(=O)c1cc(C(C)C)[nH]n1,test_scaffolds
C#CCN(Cc1ccco1)C(=O)c1cc(CCC)n[nH]1,test_scaffolds
C#CCN(Cc1ccco1)C(=O)c1cncc(Br)c1,test_scaffolds
O=C(NCc1noc(-c2cccs2)n1)c1csnn1,test_scaffolds
O=C(NCc1noc(-c2cccs2)n1)c1ccsc1,test_scaffolds
O=C(NCc1noc(-c2ccco2)n1)c1ccoc1,test_scaffolds
CCCOCC(=O)NCc1cccc2cccnc12,test_scaffolds
CS(=O)(=O)NCC(=O)NCc1cccc2cccnc12,test_scaffolds
CCC(OC)C(=O)NCc1cccc2cccnc12,test_scaffolds
COCCCC(=O)NCc1cccc2cccnc12,test_scaffolds
CC(=O)N(C)CC(=O)NCc1cccc2cccnc12,test_scaffolds
CCC(CC)C(=O)NCc1cccc2cccnc12,test_scaffolds
COC(=O)CCC(=O)NCc1cccc2cccnc12,test_scaffolds
Cc1nc(C)c(-c2ccc(=O)n(CCNC(=O)C3CC3)n2)s1,test_scaffolds
CC(NC(N)=O)C(=O)NCc1cccc2cccnc12,test_scaffolds
CC(C)CCC(=O)NCc1cccc2cccnc12,test_scaffolds
CCOc1cccc(C(C)NC(=O)c2cc(Br)c[nH]2)c1,test_scaffolds
CNC(=O)C1CCC(NC(=O)c2csnn2)CC1,test_scaffolds
CNC(=O)C1CCC(NC(=O)Cc2ccsc2)CC1,test_scaffolds
O=C(NCCCOc1ccc(Cl)cc1Cl)c1ccoc1,test_scaffolds
Nc1cc(=O)[nH]c(CCc2ccc(S(=O)(=O)N3CCCC3)cc2)n1,test_scaffolds
CNC(=O)C1CCC(Nc2ncnc3[nH]cnc23)CC1,test_scaffolds
Cc1n[nH]cc1Nc1c(C#N)c(=O)n(C)c(=O)n1C,test_scaffolds
NC(=O)c1ccc(Cl)cc1OCC(=O)N1CCCCC1,test_scaffolds
O=C(CCCn1cccc1)NCCN1CCOCC1,test_scaffolds
CCOC(=O)c1snc(C(=O)N2CCCC2)c1N,test_scaffolds
CC(NS(=O)(=O)c1cccc(F)c1)C(=O)N1CCCC1,test_scaffolds
NC(=O)c1ccc(Cl)cc1OS(=O)(=O)c1cn[nH]c1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2cc(Cl)ccc2C(N)=O)cn1,test_scaffolds
C#CCN(Cc1ccco1)S(=O)(=O)c1cccnc1,test_scaffolds
O=S(=O)(NCc1noc(-c2ccco2)n1)c1cn[nH]c1,test_scaffolds
CCS(=O)(=O)NCc1cccc2cccnc12,test_scaffolds
CC(C)S(=O)(=O)NCc1cccc2cccnc12,test_scaffolds
CCCCS(=O)(=O)NCc1cccc2cccnc12,test_scaffolds
CCCS(=O)(=O)NCc1cccc2cccnc12,test_scaffolds
CN(C)S(=O)(=O)NCc1cccc2cccnc12,test_scaffolds
CCN(CC)S(=O)(=O)NCc1cccc2cccnc12,test_scaffolds
O=C(CCCn1cccc1)Nc1ccc2ncccc2c1,test_scaffolds
Cc1cc(=O)[nH]c2cc(NC(=O)C3CCC(=O)N3)ccc12,test_scaffolds
Cc1cc(=O)[nH]c2cc(NC(=O)c3ccc4ncsc4c3)ccc12,test_scaffolds
O=C(NCc1noc(-c2cccs2)n1)NC1CC1,test_scaffolds
O=C(NCc1cccc2cccnc12)OCC(F)(F)F,test_scaffolds
O=C(NCc1cccc2cccnc12)NCC(F)(F)F,test_scaffolds
CNC(=O)C1CCC(NC(=O)Nc2cc(C)on2)CC1,test_scaffolds
COc1ccccc1C(C)(C)CNC(=O)NC1CC1,test_scaffolds
C#CCN(Cc1ccco1)C(=O)NCCC1CCCC1,test_scaffolds
Cc1cc(=O)[nH]c2cc(NC(=O)c3cc4ccccc4o3)ccc12,test_scaffolds
COCCN(C)C(=O)NCc1cccc2cccnc12,test_scaffolds
Cc1cc(=O)[nH]c2cc(NC(=O)c3c[nH]c4ccccc34)ccc12,test_scaffolds
CC(C)C(C)NC(=O)NCc1cccc2cccnc12,test_scaffolds
CC(C)CN(C)C(=O)NCc1cccc2cccnc12,test_scaffolds
COC(=O)CNC(=O)NCc1cccc2cccnc12,test_scaffolds
CCC(CC)NC(=O)NCc1cccc2cccnc12,test_scaffolds
CCCC(C)NC(=O)NCc1cccc2cccnc12,test_scaffolds
CCCCN(C)C(=O)NCc1cccc2cccnc12,test_scaffolds
COCCCNC(=O)NCc1cccc2cccnc12,test_scaffolds
CC(C)CCNC(=O)NCc1cccc2cccnc12,test_scaffolds
CNC(=O)CNC(=O)NCc1cccc2cccnc12,test_scaffolds
COc1nn(C)cc1C(=O)Nc1ccc2c(C)cc(=O)[nH]c2c1,test_scaffolds
CCCc1cc(=O)[nH]c2cc(NC(=O)C3CCC(=O)N3)ccc12,test_scaffolds
O=C(CCc1ccccn1)Nc1nc2ccccc2[nH]1,test_scaffolds
O=C(CCc1ccc(Br)cc1F)NCC1CCCO1,test_scaffolds
CC(NC(=O)CCc1ccccn1)c1ccc(F)cc1,test_scaffolds
COc1cccc(CNC(=O)CCc2ccccn2)c1,test_scaffolds
CC(NC(=O)CCc1ccccn1)c1ccccc1F,test_scaffolds
CCCc1cc(=O)[nH]c2cc(NC(=O)c3cc(C)oc3C)ccc12,test_scaffolds
CCCc1cc(=O)[nH]c2cc(NC(=O)c3cn(C)nc3OC)ccc12,test_scaffolds
CCc1c(C)c2ccc(NC(=O)C3CCC(=O)N3)cc2[nH]c1=O,test_scaffolds
CCc1c(C)c2ccc(NC(=O)c3cc(C)oc3C)cc2[nH]c1=O,test_scaffolds
CCc1c(C)c2ccc(NC(=O)c3cn(C)nc3OC)cc2[nH]c1=O,test_scaffolds
Cc1c(C)c2ccc(NC(=O)C3CCC(=O)N3)cc2[nH]c1=O,test_scaffolds
Cc1c(C)c2ccc(NC(=O)c3ccc4ncsc4c3)cc2[nH]c1=O,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(C)c(C)c(=O)[nH]c3c2)c(C)o1,test_scaffolds
Cc1c(C)c2ccc(NC(=O)c3c[nH]c4ccccc34)cc2[nH]c1=O,test_scaffolds
COc1nn(C)cc1C(=O)Nc1ccc2c(C)c(C)c(=O)[nH]c2c1,test_scaffolds
CC(C)(C)c1cc(=O)[nH]c2cc(NC(=O)C3CCC(=O)N3)ccc12,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(C(C)(C)C)cc(=O)[nH]c3c2)c(C)o1,test_scaffolds
COCc1cc(=O)[nH]c2cc(NC(=O)C3CCC(=O)N3)ccc12,test_scaffolds
COCc1cc(=O)[nH]c2cc(NC(=O)c3cc4ccccc4o3)ccc12,test_scaffolds
COCc1cc(=O)[nH]c2cc(NC(=O)c3cc(C)oc3C)ccc12,test_scaffolds
COCc1cc(=O)[nH]c2cc(NC(=O)c3c[nH]c4ccccc34)ccc12,test_scaffolds
COCc1cc(=O)[nH]c2cc(NC(=O)c3cn(C)nc3OC)ccc12,test_scaffolds
CC(C)c1cc(=O)[nH]c2cc(NC(=O)C3CCC(=O)N3)ccc12,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(C(C)C)cc(=O)[nH]c3c2)c(C)o1,test_scaffolds
CC(C)c1cc(=O)[nH]c2cc(NC(=O)c3c[nH]c4ccccc34)ccc12,test_scaffolds
COc1nn(C)cc1C(=O)Nc1ccc2c(C(C)C)cc(=O)[nH]c2c1,test_scaffolds
CCc1cc(=O)[nH]c2cc(NC(=O)C3CCC(=O)N3)ccc12,test_scaffolds
CCc1cc(=O)[nH]c2cc(NC(=O)c3cc(C)oc3C)ccc12,test_scaffolds
CCc1cc(=O)[nH]c2cc(NC(=O)c3c[nH]c4ccccc34)ccc12,test_scaffolds
CCc1cc(=O)[nH]c2cc(NC(=O)c3cn(C)nc3OC)ccc12,test_scaffolds
Cn1nc(C(=O)Nc2ccc3c4c(c(=O)[nH]c3c2)CCC4)ccc1=O,test_scaffolds
O=C(Nc1ccc2c3c(c(=O)[nH]c2c1)CCC3)C1CC1,test_scaffolds
O=C(Cc1ccccc1)Nc1ccc2c3c(c(=O)[nH]c2c1)CCC3,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3c4c(c(=O)[nH]c3c2)CCC4)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1ccc2c3c(c(=O)[nH]c2c1)CCC3,test_scaffolds
Cc1cccc(CC(=O)Nc2ccc3c4c(c(=O)[nH]c3c2)CCC4)c1,test_scaffolds
O=C(Nc1ccc2c3c(c(=O)[nH]c2c1)CCC3)c1ccncc1,test_scaffolds
COc1cccc(CC(=O)Nc2ccc3c4c(c(=O)[nH]c3c2)CCC4)c1,test_scaffolds
O=C(Nc1ccc2c3c(c(=O)[nH]c2c1)CCCC3)C1CC1,test_scaffolds
CC(NC(=O)CCc1ccc(Br)cc1F)C1CCCO1,test_scaffolds
O=C(CCc1ccccn1)NCc1cccc(F)c1,test_scaffolds
Cc1ccc(CNC(=O)CCc2ccccn2)c(C)c1,test_scaffolds
O=C(CCc1ccccn1)NCCCn1cccn1,test_scaffolds
Cn1cc(NC(=O)CCc2ccc(Br)cc2F)cn1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)CCc1ccccn1,test_scaffolds
CC(CNC(=O)CCc1ccccn1)Cn1cccn1,test_scaffolds
O=C(CCc1ccc(Br)cc1F)Nc1c[nH]ccc1=O,test_scaffolds
O=C(CCc1ccccn1)NCc1ccc(O)cc1,test_scaffolds
CN(Cc1cccc(O)c1)C(=O)CCc1ccccn1,test_scaffolds
O=C(CCc1ccccn1)NCc1cc(F)ccc1Br,test_scaffolds
O=C(CCc1ccccn1)NCC1COCCO1,test_scaffolds
O=C(CCc1ccccn1)NCc1cccc(O)c1,test_scaffolds
O=C(CCc1ccccn1)NCc1ccccc1CO,test_scaffolds
NC(=O)Nc1cccc(CNC(=O)c2cc(Br)c[nH]2)c1,test_scaffolds
O=C(CCc1ccccn1)Nc1cc(C2CC2)n[nH]1,test_scaffolds
O=C(CCc1ccccn1)NCc1cccc(Cl)c1,test_scaffolds
C#CCN(Cc1ccco1)C(=O)c1ccc(OC)nc1,test_scaffolds
O=C(NCc1noc(-c2ccco2)n1)c1n[nH]c(=O)[nH]1,test_scaffolds
Cc1occc1C(=O)NCc1noc(-c2ccco2)n1,test_scaffolds
CC(C)OCC(=O)NCc1cccc2cccnc12,test_scaffolds
C=CCOC(C)C(=O)NCc1cccc2cccnc12,test_scaffolds
COC(=O)NCC(=O)NCc1cccc2cccnc12,test_scaffolds
CC(C)(C#N)C(=O)NCc1cccc2cccnc12,test_scaffolds
CCC(=O)NCC(=O)NCc1cccc2cccnc12,test_scaffolds
O=C(NCc1cccc2cccnc12)c1cc(Cl)c[nH]1,test_scaffolds
O=C(NCc1cccc2cccnc12)c1cc(Br)c[nH]1,test_scaffolds
CCOc1cccc(C(C)NC(=O)c2cc(Cl)c[nH]2)c1,test_scaffolds
CNC(=O)C1CCC(NC(=O)c2ccc(=O)[nH]c2)CC1,test_scaffolds
CNC(=O)C1CCC(NC(=O)c2ccncc2)CC1,test_scaffolds
CNC(=O)C1CCC(NC(=O)c2ccc[nH]c2=O)CC1,test_scaffolds
CCc1nc(CC(=O)Nc2ccc(N(C)C)cn2)cs1,test_scaffolds
CN(C)c1ccc(NC(=O)CCCn2cncn2)nc1,test_scaffolds
CN(C)c1ccc(NC(=O)c2ccn(C)c(=O)c2)nc1,test_scaffolds
CN(C)c1ccc(NC(=O)c2ccc(=O)n(C)n2)nc1,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1ccc(N(C)C)cn1,test_scaffolds
CCOc1ccc(CCC(=O)Nc2c[nH]nc2C)cc1,test_scaffolds
Cc1n[nH]cc1NC(=O)CCc1cc(F)ccc1F,test_scaffolds
Cc1n[nH]cc1NC(=O)CC(C)c1ccc(F)cc1,test_scaffolds
Cc1n[nH]cc1NC(=O)C(C)Cc1cccc(F)c1,test_scaffolds
Cc1n[nH]cc1NC(=O)CCc1ccc(Br)cc1F,test_scaffolds
Cc1n[nH]cc1NC(=O)c1ccnc(-n2ccnc2)c1,test_scaffolds
Cc1n[nH]cc1NC(=O)CCc1ccccc1Br,test_scaffolds
Cc1n[nH]cc1NC(=O)CCc1ccc(C(C)C)cc1,test_scaffolds
Cc1n[nH]cc1NC(=O)CCc1cccc(Cl)c1Cl,test_scaffolds
Cc1n[nH]cc1NC(=O)CCc1c(F)cccc1F,test_scaffolds
Cc1n[nH]cc1NC(=O)CCc1ccc(F)c(F)c1,test_scaffolds
Cc1n[nH]cc1NC(=O)c1cn(-c2ccccc2)nn1,test_scaffolds
Cc1n[nH]cc1NC(=O)Cc1csc(-c2ccco2)n1,test_scaffolds
Cc1n[nH]cc1NC(=O)c1ccc(-n2cccn2)nc1,test_scaffolds
COc1ccc(CCC(=O)Nc2c[nH]nc2C)cc1Cl,test_scaffolds
Cc1n[nH]cc1NC(=O)Cn1nnc2ccccc21,test_scaffolds
Cc1n[nH]cc1NC(=O)c1ccc2c(c1)OCC(=O)N2,test_scaffolds
Cc1ccc(CCC(=O)Nc2c[nH]nc2C)cc1Cl,test_scaffolds
Cc1n[nH]cc1NC(=O)CCc1cccc(Cl)c1,test_scaffolds
Cc1n[nH]cc1NC(=O)C1CC1c1ccc(F)cc1,test_scaffolds
Cc1n[nH]cc1NC(=O)CCc1ccccc1Cl,test_scaffolds
Cc1ccc(CCC(=O)Nc2c[nH]nc2C)c(C)c1,test_scaffolds
Cc1n[nH]cc1NC(=O)CCc1ccc(Cl)cc1,test_scaffolds
Cc1n[nH]cc1NC(=O)CCc1ccc(C#N)cc1,test_scaffolds
COc1cccc(CCC(=O)Nc2c[nH]nc2C)c1,test_scaffolds
COc1ccc(CCC(=O)Nc2c[nH]nc2C)cc1F,test_scaffolds
Cc1n[nH]cc1NC(=O)CCC(=O)N1CCOCC1,test_scaffolds
Cc1n[nH]cc1NC(=O)CCNS(=O)(=O)c1cccs1,test_scaffolds
Cc1n[nH]cc1NC(=O)c1cc(=O)c2ccccc2o1,test_scaffolds
CCOc1ccccc1CCC(=O)Nc1c[nH]nc1C,test_scaffolds
Cc1n[nH]cc1NC(=O)c1cnc2ccccc2n1,test_scaffolds
Cc1n[nH]cc1NC(=O)CCCNC(=O)c1ccco1,test_scaffolds
Cc1nc(-c2c[nH]c(C(=O)Nc3c[nH]nc3C)c2)cs1,test_scaffolds
COc1ccc(CCC(=O)Nc2c[nH]nc2C)cc1,test_scaffolds
Cc1n[nH]cc1NC(=O)CC12CC3CC(CC(C3)C1)C2,test_scaffolds
COc1ccccc1CCC(=O)Nc1c[nH]nc1C,test_scaffolds
CCc1ccc(CCC(=O)Nc2c[nH]nc2C)cc1,test_scaffolds
COc1ccc(CCC(=O)Nc2c[nH]nc2C)cc1Br,test_scaffolds
Cc1n[nH]cc1NC(=O)CCc1ccc(Cl)cc1Cl,test_scaffolds
COc1ccccc1C(C)(C)CNC(=O)C1CCOC1,test_scaffolds
COc1ccccc1C(C)(C)CNC(=O)C1CCCO1,test_scaffolds
Cc1cccc(C(C)(C)CNC(=O)C2CCOC2)c1,test_scaffolds
O=C(Cc1ccsc1)NCc1noc(-c2cccs2)n1,test_scaffolds
NC(=O)NCC(=O)NCc1cccc2cccnc12,test_scaffolds
NC(=O)NCCC(=O)NCc1cccc2cccnc12,test_scaffolds
CC(=O)NCCC(=O)NCc1cccc2cccnc12,test_scaffolds
NS(=O)(=O)c1cc(NC(=O)C2CCCCC2)ccc1Cl,test_scaffolds
O=C(NCc1noc(-c2ccco2)n1)Nc1nncs1,test_scaffolds
CNC(=O)C1CCC(NC(=O)Nc2ccccc2)CC1,test_scaffolds
CCOCCOc1c(Cl)cccc1NC(=O)NC1CC1,test_scaffolds
C#CCN(Cc1ccco1)C(=O)NCC1CCCO1,test_scaffolds
CC(C)CNC(=O)NCc1cccc2cccnc12,test_scaffolds
CCC(C)NC(=O)NCc1cccc2cccnc12,test_scaffolds
COCCNC(=O)NCc1cccc2cccnc12,test_scaffolds
CCCCCNC(=O)NCc1cccc2cccnc12,test_scaffolds
CCCCNC(=O)NCc1cccc2cccnc12,test_scaffolds
Cc1nnc(SCCCN2CCOC2=O)n1N,test_scaffolds
Cc1cc(C)nc(SCC(=O)N2CCNCC2)n1,test_scaffolds
CCS(=O)(=O)c1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
Cc1ccc(CCCCC(=O)Nc2nnc(C)s2)cc1,test_scaffolds
Cc1nccc(CNC(=O)c2csc(CC(C)C)n2)n1,test_scaffolds
CCSc1ccc(NC(=O)C2COCCO2)cn1,test_scaffolds
CCSc1ccc(NC(=O)C2CC3CCC2C3)cn1,test_scaffolds
CCSc1ccc(NC(=O)c2cccs2)cn1,test_scaffolds
CCSc1ccc(NC(=O)Cc2cccs2)cn1,test_scaffolds
CCSc1ccc(NC(=O)Cc2ccc(C)s2)cn1,test_scaffolds
CC(C)Cc1nc(C(=O)NCC2CCCO2)cs1,test_scaffolds
CC(NC(=O)CNc1ccccc1Cl)c1ccco1,test_scaffolds
CC(C)Cc1nc(C(=O)N(C)CC(=O)NC2CC2)cs1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)CNc1ccccc1Cl,test_scaffolds
CC(NC(=O)CNc1ccccc1Cl)C1CCCO1,test_scaffolds
Cc1ccc(C(C)NC(=O)CNc2ccccc2Cl)o1,test_scaffolds
CC(CCc1ccccc1)CC(=O)Nc1nncs1,test_scaffolds
Cc1nnc(NC(=O)CC(C)CCc2ccccc2)s1,test_scaffolds
CC(C)Cc1nc(C(=O)Nc2nc(C3CC3)cs2)cs1,test_scaffolds
Cn1cc(CNC(=O)CNc2ccccc2Cl)cn1,test_scaffolds
O=C(COC1CCCCC1)NCC(=O)Nc1nccs1,test_scaffolds
O=C(CNC(=O)NC1CC1)NCC(=O)Nc1nccs1,test_scaffolds
CCS(=O)(=O)c1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
O=C(CNc1ccccc1Cl)NCC1CCCCO1,test_scaffolds
O=C(Cn1cncn1)NCC(=O)Nc1nccs1,test_scaffolds
CCc1ccc(C(=O)NCC(=O)Nc2nccs2)o1,test_scaffolds
Cc1ccc(C(=O)NCC(=O)Nc2nccs2)o1,test_scaffolds
Cc1cnc(C(=O)NCC(=O)Nc2nccs2)cn1,test_scaffolds
CC(C(=O)NCC(=O)Nc1nccs1)n1ccnc1,test_scaffolds
O=C(CNC(=O)c1c[nH]c(=O)c(Cl)c1)Nc1nccs1,test_scaffolds
CCCN(C)C(=O)c1cccc(-n2c(C)c[nH]c2=O)c1,test_scaffolds
CCCN(C)C(=O)c1ccc(-n2c(C)c[nH]c2=O)cc1,test_scaffolds
CCCN(C)C(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
Cc1ccc(C(=O)NCCCOc2ccc(F)cc2)s1,test_scaffolds
Cc1n[nH]c(C(=O)N2CCCC(C(=O)N(C)C)C2)c1Br,test_scaffolds
CCSc1ccc(NC(=O)c2cnn(C)c2C)cn1,test_scaffolds
CCSc1ccc(NC(=O)c2c(C)nn(C)c2C)cn1,test_scaffolds
CCSc1ccc(NC(=O)c2c(C)oc(C)c2C)cn1,test_scaffolds
CCSc1ccc(NC(=O)c2cc(Br)c[nH]2)cn1,test_scaffolds
CCSc1ccc(NC(=O)c2ccc(C(C)=O)s2)cn1,test_scaffolds
CCSc1ccc(NC(=O)c2cnn(C)c2)cn1,test_scaffolds
CCSc1ccc(NC(=O)c2ccoc2C)cn1,test_scaffolds
CCSc1ccc(NC(=O)c2sccc2C)cn1,test_scaffolds
CCSc1ccc(NC(=O)c2ccc(C)s2)cn1,test_scaffolds
CCSc1ccc(NC(=O)Cn2ccccc2=O)cn1,test_scaffolds
Cc1ccc(NC(=O)CCn2cncn2)c2[nH]ncc12,test_scaffolds
Cc1ccc(NC(=O)CSc2nncs2)c2[nH]ncc12,test_scaffolds
CCCN(C)S(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
CCCN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
CCCN(C)C(=O)Nc1ccc(C)c2ncccc12,test_scaffolds
CCCN(C)C(=O)Nc1nc(-c2cccc(F)c2)cs1,test_scaffolds
CCCN(C)C(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
O=C(NCCCOc1ccc(F)cc1)Nc1nccs1,test_scaffolds
COc1ccc(CCNC(=O)NC2CC2)c(OC)c1,test_scaffolds
CCSc1ccc(NC(=O)Nc2cc(C)on2)cn1,test_scaffolds
COc1ccc(C(C)(C)CNC(=O)NC2CC2)cc1,test_scaffolds
O=C(Nc1ccc2c3c(c(=O)[nH]c2c1)CCCC3)c1ccncc1,test_scaffolds
O=C(COc1ccccc1)N1CC(c2nc(-c3ccccc3)no2)C1,test_scaffolds
CC(Oc1ccccc1)C(=O)N1CC(c2nc(-c3ccccc3)no2)C1,test_scaffolds
Cc1ccccc1OCC(=O)N1CC(c2nc(-c3ccccc3)no2)C1,test_scaffolds
Cc1cccc(OCC(=O)N2CC(c3nc(-c4ccccc4)no3)C2)c1,test_scaffolds
Cc1ccc(OCC(=O)N2CC(c3nc(-c4ccccc4)no3)C2)cc1,test_scaffolds
O=C1CCC(C(=O)N2CC(c3nc(-c4ccccn4)no3)C2)N1,test_scaffolds
O=C(CCC1CCCC1)N1CC(c2nc(-c3ccccn3)no2)C1,test_scaffolds
O=C(CCC1CCCCC1)N1CC(c2nc(-c3ccccn3)no2)C1,test_scaffolds
O=C(CC1CCCC1)N1CC(c2nc(-c3ccccn3)no2)C1,test_scaffolds
O=C(c1ccncc1)N1CC(c2nc(-c3ccccn3)no2)C1,test_scaffolds
Cn1cc(C(=O)N2CC(c3nc(-c4ccccn4)no3)C2)nn1,test_scaffolds
O=C(c1ccc(=O)[nH]c1)N1CC(c2nc(-c3ccncc3)no2)C1,test_scaffolds
O=C(c1ccc2[nH]cnc2c1)N1CC(c2nc(-c3ccncc3)no2)C1,test_scaffolds
O=C(CC1CCCCC1)N1CC(c2nc(-c3ccncc3)no2)C1,test_scaffolds
O=C(COc1ccccc1)N1CC(c2nc(-c3ccncc3)no2)C1,test_scaffolds
O=C(c1cccs1)N1CC(c2nc(-c3ccncc3)no2)C1,test_scaffolds
O=C(c1c[nH]c2ccccc12)N1CC(c2nc(-c3ccncc3)no2)C1,test_scaffolds
O=C(c1cnccn1)N1CC(c2nc(-c3ccncc3)no2)C1,test_scaffolds
Cc1csc(C(=O)N2CC(c3nc(-c4ccncc4)no3)C2)c1,test_scaffolds
O=C(c1cc(C2CC2)on1)N1CC(c2nc(-c3ccncc3)no2)C1,test_scaffolds
O=S(=O)(c1cccnc1)N1CC(c2nc(-c3ccccn3)no2)C1,test_scaffolds
CCCCS(=O)(=O)N1CC(c2nc(C)no2)C1,test_scaffolds
Cc1noc(C2CN(C(=O)CCC(=O)c3ccccc3)C2)n1,test_scaffolds
Cc1noc(C2CN(C(=O)C3(c4cccs4)CCCC3)C2)n1,test_scaffolds
Cc1noc(C2CN(C(=O)c3ccc(Cn4ccnc4)cc3)C2)n1,test_scaffolds
Cc1noc(C2CN(C(=O)c3cc(-c4ccc(F)cc4)n[nH]3)C2)n1,test_scaffolds
COc1cccc(-c2cc(C(=O)N3CC(c4nc(C)no4)C3)[nH]n2)c1,test_scaffolds
Cc1noc(C2CN(C(=O)c3cc(-c4ccccc4)n[nH]3)C2)n1,test_scaffolds
Cc1noc(C2CN(C(=O)Cc3noc4ccccc34)C2)n1,test_scaffolds
Cc1noc(C2CN(C(=O)CCC(=O)c3ccc(Cl)cc3)C2)n1,test_scaffolds
Cc1noc(C2CN(C(=O)CCc3c(C)noc3C)C2)n1,test_scaffolds
Cc1noc(C2CN(C(=O)c3ccc4ccccc4n3)C2)n1,test_scaffolds
Cc1noc(C2CN(C(=O)c3cc(-c4ccccc4)nn3C)C2)n1,test_scaffolds
CCCC(CCC)C(=O)N1CC(c2nc(C)no2)C1,test_scaffolds
CCOC(=O)CCC(=O)N1CC(c2nc(C)no2)C1,test_scaffolds
Cc1noc(C2CN(C(=O)C3c4ccccc4Oc4ccccc43)C2)n1,test_scaffolds
Cc1noc(C2CN(C(=O)CCS(=O)(=O)c3ccccc3)C2)n1,test_scaffolds
Cc1csc(C(=O)N2CC(c3nc(C)no3)C2)c1,test_scaffolds
Cc1noc(C2CN(C(=O)c3cc(-c4ccc(F)cc4)nn3C)C2)n1,test_scaffolds
COc1ccccc1-c1cc(C(=O)N2CC(c3nc(C)no3)C2)[nH]n1,test_scaffolds
Cc1noc(C2CN(Cc3ccc4c(c3)CCO4)C2)n1,test_scaffolds
Cc1noc(C2CN(Cc3cccc4ccccc34)C2)n1,test_scaffolds
Cc1noc(C2CN(C(=O)NC(c3ccccc3)c3ccccc3)C2)n1,test_scaffolds
O=S(=O)(C1CCCCC1)N1CC(c2nc(-c3ncccn3)no2)C1,test_scaffolds
Cn1nc(C(=O)N2CC(c3nc(-c4ncccn4)no3)C2)ccc1=O,test_scaffolds
O=C(C1CC1)N1CC(c2nc(-c3ncccn3)no2)C1,test_scaffolds
O=C(C1CCCCC1)N1CC(c2nc(-c3ncccn3)no2)C1,test_scaffolds
O=C(CCCc1ccccc1)N1CC(c2nc(-c3ncccn3)no2)C1,test_scaffolds
O=C(NC1CCCCC1)N1CC(c2nc(-c3ncccn3)no2)C1,test_scaffolds
O=C(NCc1ccccc1)N1CC(c2nc(-c3ncccn3)no2)C1,test_scaffolds
O=S(=O)(c1ccccc1)N1CC(c2nc(-c3cccnc3)no2)C1,test_scaffolds
c1ccc(CN2CC(c3nc(-c4cccnc4)no3)C2)nc1,test_scaffolds
O=S(=O)(C1CC1)N1CC(c2nc(-c3cccs3)no2)C1,test_scaffolds
COc1ncccc1C(=O)N1CC(c2nc(-c3cccs3)no2)C1,test_scaffolds
O=C(c1ccco1)N1CC(c2nc(-c3cccs3)no2)C1,test_scaffolds
O=C(c1cccnc1)N1CC(c2nc(-c3cccs3)no2)C1,test_scaffolds
O=C(c1ccccn1)N1CC(c2nc(-c3cccs3)no2)C1,test_scaffolds
c1csc(-c2noc(C3CN(Cc4ccc5c(c4)CCO5)C3)n2)c1,test_scaffolds
N#Cc1cccc(C(=O)N2CC(c3nc(-c4cnccn4)no3)C2)c1,test_scaffolds
N#Cc1ccc(C(=O)N2CC(c3nc(-c4cnccn4)no3)C2)cc1,test_scaffolds
O=C(c1ccccc1)N1CC(c2nc(-c3cnccn3)no2)C1,test_scaffolds
Cc1ccccc1C(=O)N1CC(c2nc(-c3cnccn3)no2)C1,test_scaffolds
Cc1cccc(C(=O)N2CC(c3nc(-c4cnccn4)no3)C2)c1,test_scaffolds
Cc1ccc(C(=O)N2CC(c3nc(-c4cnccn4)no3)C2)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)N2CC(c3nc(-c4cnccn4)no3)C2)c1,test_scaffolds
Cc1ccc(C(=O)N2CC(c3nc(-c4cnccn4)no3)C2)cc1C,test_scaffolds
COc1ccccc1C(=O)N1CC(c2nc(-c3cnccn3)no2)C1,test_scaffolds
COc1cccc(C(=O)N2CC(c3nc(-c4cnccn4)no3)C2)c1,test_scaffolds
COc1ccc(C(=O)N2CC(c3nc(-c4cnccn4)no3)C2)cc1,test_scaffolds
O=C(c1ccccc1F)N1CC(c2nc(-c3cnccn3)no2)C1,test_scaffolds
O=C(c1cccc(F)c1)N1CC(c2nc(-c3cnccn3)no2)C1,test_scaffolds
O=C(c1ccc(F)cc1)N1CC(c2nc(-c3cnccn3)no2)C1,test_scaffolds
O=C(c1ccccc1Cl)N1CC(c2nc(-c3cnccn3)no2)C1,test_scaffolds
O=C(c1cccc(Cl)c1)N1CC(c2nc(-c3cnccn3)no2)C1,test_scaffolds
O=C(c1ccc(Cl)cc1)N1CC(c2nc(-c3cnccn3)no2)C1,test_scaffolds
O=C(c1c(F)cccc1F)N1CC(c2nc(-c3cnccn3)no2)C1,test_scaffolds
O=C(c1ccc(F)c(F)c1)N1CC(c2nc(-c3cnccn3)no2)C1,test_scaffolds
O=C(c1cc2ccccc2o1)N1CC(c2nc(-c3cnccn3)no2)C1,test_scaffolds
O=C(c1ccc(F)cc1F)N1CC(c2nc(-c3cnccn3)no2)C1,test_scaffolds
Cc1cc(C(=O)N2CC(c3nc(-c4cnccn4)no3)C2)no1,test_scaffolds
CCCN(C)C(=O)NCc1cccc2cccnc12,test_scaffolds
Cc1nc(CN2CC(c3nc(-c4cnccn4)no3)C2)cs1,test_scaffolds
CC(C)Cc1nc(C(=O)NCC(=O)NC2CC2)cs1,test_scaffolds
Cc1cc(NC(=O)CC(C)CCc2ccccc2)no1,test_scaffolds
Cc1ccc(CCCCC(=O)Nc2cc(C)on2)cc1,test_scaffolds
O=C(NCc1cccs1)N1CC(c2nc(-c3cnccn3)no2)C1,test_scaffolds
Cc1ccc(CCCCC(=O)Nc2nncs2)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
CC(Sc1nncs1)C(=O)Nc1cccc2cn[nH]c12,test_scaffolds
CC(C)Cc1nc(C(=O)NC(C)C2CCCO2)cs1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2nncs2)n(C)n1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2nncs2)[nH]n1,test_scaffolds
CC(Sc1nncs1)C(=O)Nc1cc(C(C)(C)C)n[nH]1,test_scaffolds
O=C(CCCn1cncn1)NCC(=O)Nc1nccs1,test_scaffolds
O=C(CCC1CCCO1)NCC(=O)Nc1nccs1,test_scaffolds
CC(Sc1nncs1)C(=O)Nc1cc(C2CC2)n[nH]1,test_scaffolds
CC(Sc1nncs1)C(=O)Nc1cc(C(C)C)n[nH]1,test_scaffolds
CCc1cc(NC(=O)C(C)Sc2nncs2)[nH]n1,test_scaffolds
Cn1cc(CCC(=O)NCC(=O)Nc2nccs2)cn1,test_scaffolds
O=C(CNC(=O)c1cnn[nH]1)Nc1nccs1,test_scaffolds
CC(C(=O)NCC(=O)Nc1nccs1)n1cncn1,test_scaffolds
Nc1nccnc1C(=O)NCC(=O)Nc1nccs1,test_scaffolds
Cc1noc(C)c1CC(=O)NCC(=O)Nc1nccs1,test_scaffolds
O=C(CC1CC2CCC1C2)NCC(=O)Nc1nccs1,test_scaffolds
O=C(CNC(=O)c1cnccn1)Nc1nccs1,test_scaffolds
O=C(CC1CCCCC1)NCC(=O)Nc1nccs1,test_scaffolds
Cc1ccoc1C(=O)NCC(=O)Nc1nccs1,test_scaffolds
CCN(Cc1ccccc1C#N)c1nccc(OC)n1,test_scaffolds
Cc1cccc2c1CCN2S(=O)(=O)c1c(C)noc1C,test_scaffolds
Cc1cccc2c1CCN2S(=O)(=O)c1ccccc1F,test_scaffolds
Cc1cccc2c1CCN2S(=O)(=O)c1ccccc1,test_scaffolds
Cc1cccc2c1CCN2S(=O)(=O)c1cccc(F)c1,test_scaffolds
CCCNC(=O)CNc1ccc2nc(C3CC3)sc2c1,test_scaffolds
CN(C)C(=O)CNc1ccc2nc(C3CC3)sc2c1,test_scaffolds
COC(=O)CNc1ccc2nc(C3CC3)sc2c1,test_scaffolds
Cc1sc2nc(CCn3nccn3)[nH]c(=O)c2c1C,test_scaffolds
CCc1cc2c(=O)[nH]c(CCn3nccn3)nc2s1,test_scaffolds
Cn1ccnc1S(=O)(=O)Cc1csc(C2CCCC2)n1,test_scaffolds
Cn1c(-c2cccs2)nnc1S(=O)(=O)CC1CCOC1,test_scaffolds
O=S(=O)(c1ccc(O)cc1)C1CCCc2ccccc21,test_scaffolds
O=S(=O)(CCCc1ccccc1)c1ccc(O)cc1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)c1c(C)noc1C,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)C1COCCO1,test_scaffolds
Cc1ccc(C#N)cc1NC(=O)c1c(C)noc1C,test_scaffolds
Cc1ccc(C#N)cc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
Cc1ccc(C#N)cc1NC(=O)C1CCN(C)C(=O)C1,test_scaffolds
COC(C)C(=O)Nc1ccc2nc(C3CC3)sc2c1,test_scaffolds
Cn1c(NC(=O)CC2C=CCC2)nc2cc(Cl)ccc21,test_scaffolds
Cc1cc(C)n(CC(=O)N2CCc3c(C)cccc32)n1,test_scaffolds
Cc1cccc2c1CCN2C(=O)C(C)n1cccn1,test_scaffolds
Cc1cnn(CC(=O)N2CCc3c(C)cccc32)c1,test_scaffolds
Cc1cccc2c1CCN2C(=O)CCN1CCOC1=O,test_scaffolds
Cc1cc(C)c(CNc2nn3cc(C)nc3s2)c(C)c1,test_scaffolds
N#Cc1ccc(SC2CCc3ccccc32)nc1,test_scaffolds
Cc1nc(N(C)CC2CCCC2)c2cnn(C)c2n1,test_scaffolds
Cn1c(NC2CCCNC2=O)c(C#N)c(=O)n(C)c1=O,test_scaffolds
Cc1cc(CN(C)Cc2nnc(C3CCCO3)o2)no1,test_scaffolds
Cc1cccc2c1CCN2CC(=O)Nc1nncs1,test_scaffolds
CSc1nnc(CN2CCc3c(C)cccc32)s1,test_scaffolds
O=C(COCC1CCCO1)NCc1ccc(Cl)cc1Cl,test_scaffolds
CC(NC(=O)COCC1CCCO1)c1ccccc1Cl,test_scaffolds
CC(NC(=O)COCC1CCCO1)c1cccc(Cl)c1,test_scaffolds
O=C(COCC1CCCO1)Nc1ccc2c(c1)OCO2,test_scaffolds
CC(NC(=O)COCC1CCCO1)c1ccccc1Br,test_scaffolds
COc1cccc(CNC(=O)COCC2CCCO2)c1,test_scaffolds
COc1ccccc1CNC(=O)COCC1CCCO1,test_scaffolds
COc1ccc(CNC(=O)COCC2CCCO2)cc1,test_scaffolds
O=C(NC1CCCC1)c1ccc(-c2cccs2)[nH]c1=O,test_scaffolds
Cn1cnnc1SCc1nnc(C2CCCO2)o1,test_scaffolds
O=C(COCC1CCCO1)NCC(O)c1ccccc1,test_scaffolds
Cc1nnc(SCc2nnc(C3CCCO3)o2)n1N,test_scaffolds
Cn1cnnc1CNC(=O)COCC1CCCO1,test_scaffolds
N#Cc1cccc(CNC(=O)COCC2CCCO2)c1,test_scaffolds
N#Cc1ccc(CNC(=O)COCC2CCCO2)cc1,test_scaffolds
O=C(COCC1CCCO1)NCc1cc(Br)ccc1F,test_scaffolds
Cc1nn(CCc2ccccc2)c(=O)c(C#N)c1C,test_scaffolds
Cc1nn(Cc2nc(N)nc(N)n2)c(=O)c(C#N)c1C,test_scaffolds
Cc1nn(CCN2CCOC2=O)c(=O)c(C#N)c1C,test_scaffolds
Cc1nn(Cc2noc(C3CC3)n2)c(=O)c(C#N)c1C,test_scaffolds
N#Cc1ncn(CCC(=O)Nc2ccc(F)cc2)n1,test_scaffolds
O=C(COCC1CCCO1)Nc1c[nH]ccc1=O,test_scaffolds
O=C(COCC1CCCO1)NCc1ccc(O)cc1,test_scaffolds
O=C(COCC1CCCO1)NCc1cc(F)ccc1Br,test_scaffolds
O=C(COCC1CCCO1)NCc1cccc(O)c1,test_scaffolds
O=C(COCC1CCCO1)NCCc1ccc(O)cc1,test_scaffolds
O=C(COCC1CCCO1)NCc1cc(F)cc(Br)c1,test_scaffolds
O=C(COCC1CCCO1)NCc1ccccc1CO,test_scaffolds
COC(=O)c1ccc(C(C)Sc2ccc(O)cc2)o1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(CSc2ccc(O)cc2)o1,test_scaffolds
CCc1ccc(C(=O)Nc2[nH]nc(C(F)(F)F)c2C)o1,test_scaffolds
Cc1csc(=O)n1CCn1nnnc1C(C)(C)C,test_scaffolds
CSc1ccc(CNC(=O)COCC2CCCO2)cc1,test_scaffolds
O=C(Nc1cc[nH]n1)c1ccc(-c2cccs2)[nH]c1=O,test_scaffolds
O=C(COCC1CCCO1)Nc1cc(C2CC2)n[nH]1,test_scaffolds
CN(C)c1ccc(C(=O)NCc2ccoc2)cc1F,test_scaffolds
O=C(COCC1CCCO1)NC1CC1c1ccccc1,test_scaffolds
CC(NC(=O)COCC1CCCO1)c1ccc(Br)cc1,test_scaffolds
Cc1c[nH]c(=O)n1-c1cccc(NC(=O)C(C)C)c1,test_scaffolds
CCCCC(=O)Nc1cccc(-n2c(C)c[nH]c2=O)c1,test_scaffolds
CCCC(=O)Nc1cccc(-n2c(C)c[nH]c2=O)c1,test_scaffolds
Cc1c[nH]c(=O)n1-c1cccc(NC(=O)C2CC2)c1,test_scaffolds
Cc1c[nH]c(=O)n1-c1cccc(NC(=O)CC(C)C)c1,test_scaffolds
Cc1c[nH]c(=O)n1-c1cccc(NC(=O)C2CC2C)c1,test_scaffolds
COCC(=O)Nc1cccc(-n2c(C)c[nH]c2=O)c1,test_scaffolds
COC(C)C(=O)Nc1cccc(-n2c(C)c[nH]c2=O)c1,test_scaffolds
CCCN(C)C(=O)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CCCN(C)C(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
Cc1occc1C(=O)NCCCOc1ccc(F)cc1,test_scaffolds
Cc1cc(C(=O)NCCCOc2ccc(F)cc2)on1,test_scaffolds
Cn1cc(C(=O)NCCCOc2ccc(F)cc2)cn1,test_scaffolds
O=C(NCCCOc1ccc(F)cc1)c1ccoc1,test_scaffolds
COc1ccc(CCNC(=O)C2CCCO2)c(OC)c1,test_scaffolds
COc1ccc(CCNC(=O)C2CCOC2)c(OC)c1,test_scaffolds
CCSc1ccc(NC(=O)Cc2ccsc2)cn1,test_scaffolds
CCSc1ccc(NC(=O)c2cc(Cl)c[nH]2)cn1,test_scaffolds
CCSc1ccc(NC(=O)c2cc(C(C)=O)c[nH]2)cn1,test_scaffolds
CCSc1ccc(NC(=O)c2ccc(C)n2C)cn1,test_scaffolds
CCSc1ccc(NC(=O)c2cc(Cl)cn2C)cn1,test_scaffolds
CCSc1ccc(NC(=O)COC2CCCC2)cn1,test_scaffolds
Cc1ccc(NC(=O)C(C)OCC2CC2)c2[nH]ncc12,test_scaffolds
CC(C)(CNC(=O)C1CCOC1)c1cccc(Cl)c1,test_scaffolds
COc1ccc(C(C)(C)CNC(=O)C2CCCO2)cc1,test_scaffolds
COc1ccc(C(C)(C)CNC(=O)C2CCOC2)cc1,test_scaffolds
O=C(CC(F)(F)F)N1CCN(C(=O)c2c[nH]nn2)CC1,test_scaffolds
CCCCc1cc(NC(=O)c2ccc(CC)o2)[nH]n1,test_scaffolds
CCCCc1cc(NC(=O)C(C)Sc2nncs2)[nH]n1,test_scaffolds
CCCCc1cc(NC(=O)CCc2cnn(C)c2)[nH]n1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)N(C)CC1CCCC1,test_scaffolds
CN(CC1CCCC1)C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
CN(CC1CCCC1)C(=O)CNC(=O)c1ccco1,test_scaffolds
CC(C)C(=O)Nc1ccc2nc(C3CC3)sc2c1,test_scaffolds
CCCC(=O)Nc1ccc2nc(C3CC3)sc2c1,test_scaffolds
CC(C)(C#N)C(=O)Nc1ccc2nc(C3CC3)sc2c1,test_scaffolds
COCCCC(=O)Nc1ccc2nc(C3CC3)sc2c1,test_scaffolds
CCC(OC)C(=O)Nc1ccc2nc(C3CC3)sc2c1,test_scaffolds
Cn1c(NC(=O)c2ccccc2)nc2cc(Cl)ccc21,test_scaffolds
Cc1ccc(C(=O)NCC(=O)NCC2CCCC2)o1,test_scaffolds
CCOC(=O)C(C)NC(=O)CSc1nc2ccccc2o1,test_scaffolds
O=C(CNC(=O)c1ccc(=O)[nH]c1)NCC1CCCC1,test_scaffolds
Cc1ccoc1C(=O)NCC(=O)NCC1CCCC1,test_scaffolds
CCOC(=O)C(C)NC(=O)c1occc1-c1ccccc1,test_scaffolds
CCc1ccc(C(=O)NCC(=O)NCC2CCCC2)o1,test_scaffolds
O=C(CNC(=O)c1cc[nH]n1)NCC1CCCC1,test_scaffolds
CC(C(=O)NCC(=O)NCC1CCCC1)n1ccnc1,test_scaffolds
O=C(CNC(=O)C1CCOC1)NCC1CCCC1,test_scaffolds
Cc1nc(C(=O)NCC(=O)NCC2CCCC2)cs1,test_scaffolds
CCOC(=O)C(C)NC(=O)c1cccc2ncccc12,test_scaffolds
O=C(NC1CCCNC1=O)c1cccc2ccccc12,test_scaffolds
O=C(CCNC(=O)c1ccsc1)NC1CCCNC1=O,test_scaffolds
O=C(Cc1ccc2c(c1)CCO2)NC1CCCNC1=O,test_scaffolds
CCc1nnsc1C(=O)NC1CCCNC1=O,test_scaffolds
O=C(NC1CCCNC1=O)c1cc2c(F)cccc2[nH]1,test_scaffolds
Cc1ccc2[nH]c(C(=O)NC3CCCNC3=O)cc2c1,test_scaffolds
O=C(NC1CCCNC1=O)c1cc2cc(Cl)ccc2[nH]1,test_scaffolds
O=C(NC1CCCNC1=O)c1ccc2c(c1)CCO2,test_scaffolds
O=C(NC1CCCNC1=O)c1cc2ccc(Cl)cc2[nH]1,test_scaffolds
O=C(CCCc1ccccc1)NC1CCCNC1=O,test_scaffolds
CC(C)c1cc(C(=O)NC2CCCNC2=O)n[nH]1,test_scaffolds
Cc1cc(C(=O)NC2CCCNC2=O)nn1C(C)(C)C,test_scaffolds
O=C(CCCc1ccc(Cl)cc1)NC1CCCNC1=O,test_scaffolds
Cc1ccc(CCCC(=O)NC2CCCNC2=O)cc1,test_scaffolds
Cc1n[nH]c(C(=O)NC2CCCNC2=O)c1Br,test_scaffolds
Cn1c(C(=O)NC2CCCNC2=O)cc2ccccc21,test_scaffolds
O=C(CCN1CCOC1=O)NC1CCCNC1=O,test_scaffolds
Cc1sc(=O)n(CC(=O)NC2CCCNC2=O)c1C,test_scaffolds
CCS(=O)(=O)c1ccc(C(=O)Oc2ccccc2)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(C(=O)N2CCCS2(=O)=O)cc1,test_scaffolds
Cn1nc(C(=O)Oc2cccc3[nH]ncc23)ccc1=O,test_scaffolds
Cc1cc(C)n(CC(=O)Oc2cccc3[nH]ncc23)n1,test_scaffolds
CC(CN1CCOCC1)NCC1(O)CCCCC1,test_scaffolds
Cn1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1=O,test_scaffolds
Cc1ccc(NC(=O)c2cccn(C)c2=O)cc1N1CCCC1=O,test_scaffolds
COc1ccc(NC(=O)c2cccn(C)c2=O)cc1N1CCCC1=O,test_scaffolds
CC(CN1CCOCC1)Nc1ncc(Br)cc1N,test_scaffolds
Cn1cccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)c1=O,test_scaffolds
CN1C(=O)Cc2cc(NC(=O)c3cccn(C)c3=O)ccc21,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc2c(c1)CC(=O)N2C,test_scaffolds
CN1C(=O)Cc2cc(NC(=O)c3cc(-c4ccco4)on3)ccc21,test_scaffolds
CCN1C(=O)Cc2cc(NC(=O)c3cccn(C)c3=O)ccc21,test_scaffolds
CCN1C(=O)Cc2cc(NC(=O)CCc3c(C)noc3C)ccc21,test_scaffolds
CCN1C(=O)Cc2cc(NC(=O)c3cc(-c4ccco4)on3)ccc21,test_scaffolds
COc1ncccc1C(=O)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
O=C(CCn1ccc(=O)[nH]c1=O)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
O=C(CCc1ccsc1)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
COc1ncccc1C(=O)Nc1ccc2c(c1)CCC(=O)N2C,test_scaffolds
CN1C(=O)CCc2cc(NC(=O)c3cc(-c4ccco4)on3)ccc21,test_scaffolds
CN1C(=O)CCc2cc(NC(=O)CCc3ccsc3)ccc21,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc2c(c1)C(=O)N(C)CCO2,test_scaffolds
CC(CN1CCOCC1)Nc1ccc(Cl)cn1,test_scaffolds
CC(CN1CCOCC1)Nc1ncccc1Cl,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc(CC(N)=O)cc1,test_scaffolds
CCCc1nnsc1C(=O)Nc1ccc(CC(N)=O)cc1,test_scaffolds
CCOc1ccccc1-n1nnnc1SCC1CCCO1,test_scaffolds
O=C(NCCc1ccsc1)c1ccc(-n2cccc2)cc1,test_scaffolds
O=C(NCCc1ccsc1)c1cccc(-n2cnnn2)c1,test_scaffolds
CC(NC(=O)Cc1cccc(O)c1)c1ccccc1Cl,test_scaffolds
CCC1CCCCN1C(=O)COc1ccc(C(C)=O)cc1,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2CCCC(C)C2)cc1,test_scaffolds
CC(=O)c1ccc(OCC(=O)N(C)Cc2cccs2)cc1,test_scaffolds
O=C(Nc1ccc2oc(=O)ccc2c1)Nc1cc[nH]n1,test_scaffolds
O=C(Nc1cc[nH]n1)Nc1cccc2cccnc12,test_scaffolds
COc1cc(Br)cc(C)c1NC(=O)N(C)C1CC1,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)N(C)C2CC2)c1,test_scaffolds
CN(C)C(=O)c1ccc(Cl)c(NC(=O)N(C)C2CC2)c1,test_scaffolds
CN(C(=O)Nc1nc(C(F)(F)F)cs1)C1CC1,test_scaffolds
CCS(=O)(=O)c1ccccc1NC(=O)N(C)C1CC1,test_scaffolds
CN(C(=O)Nc1ccc(C#N)cc1C(F)(F)F)C1CC1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)N(C)C2CC2)cc1Cl,test_scaffolds
CNC(=O)Nc1ccc(NC(=O)N(C)C2CC2)cc1,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)N(C)C2CC2)c1,test_scaffolds
COC(=O)Cc1csc(NC(=O)N(C)C2CC2)n1,test_scaffolds
Cc1cccc2sc(NC(=O)N(C)C3CC3)nc12,test_scaffolds
COc1cccc2sc(NC(=O)N(C)C3CC3)nc12,test_scaffolds
CN(C(=O)Nc1c(F)c(F)c(F)c(F)c1F)C1CC1,test_scaffolds
Cc1cc(C)c2nc(NC(=O)N(C)C3CC3)sc2c1,test_scaffolds
CCOC(=O)Cc1csc(NC(=O)N(C)C2CC2)n1,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)N(C)C1CC1,test_scaffolds
Cc1cc(NC(=O)N(C)C2CC2)n(-c2ccccn2)n1,test_scaffolds
CN(C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)C1CC1,test_scaffolds
CN(C(=O)Nc1ccc(C(N)=O)c(Cl)c1)C1CC1,test_scaffolds
CCc1ccc2nc(NC(=O)N(C)C3CC3)sc2c1,test_scaffolds
CN(C(=O)Nc1ccc(Cl)c(C(N)=O)c1)C1CC1,test_scaffolds
CN(C(=O)Nc1ccc(Cl)c(Cl)c1)C1CC1,test_scaffolds
CN(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C1CC1,test_scaffolds
CNC(=O)C1CCCN1C(=O)Nc1nc(C2CC2)cs1,test_scaffolds
CNC(=O)C1CCCN1C(=O)Nc1ccnn1C(C)C,test_scaffolds
Cc1cc(NC(=O)N2CCCC2CO)n(C(C)(C)C)n1,test_scaffolds
O=C(Nc1nc(C2CC2)cs1)N1CCCC1CO,test_scaffolds
Cc1cc(NC(=O)N2CCCC2CO)n(CCC#N)n1,test_scaffolds
CC(C)n1nccc1NC(=O)N1CCCC1CO,test_scaffolds
CC(C)Cn1nccc1NC(=O)N1CCCC1CO,test_scaffolds
Cn1nc(C(C)(C)C)cc1NC(=O)N1CCCC1CO,test_scaffolds
Cc1noc(C)c1NC(=O)NCc1ccccc1F,test_scaffolds
Cc1nc(NC(=O)NC(C)C(=O)N2CCCC2)sc1C,test_scaffolds
Cc1csc(NC(=O)NC(C)C(=O)N2CCCC2)n1,test_scaffolds
Cc1c[nH]c(=NC(=O)NC(C)C(=O)N2CCCC2)s1,test_scaffolds
CC(NC(=O)Nc1ccccc1Cl)C(=O)N1CCCC1,test_scaffolds
Cc1cccc(NC(=O)NC(C)C(=O)N2CCCC2)c1,test_scaffolds
O=C(NCCn1cnc2ccccc21)Nc1nccs1,test_scaffolds
COc1cc(Br)cc(C)c1NC(=O)Nc1c[nH]nc1C,test_scaffolds
Cc1n[nH]cc1NC(=O)Nc1nc(-c2ccco2)cs1,test_scaffolds
Cc1n[nH]cc1NC(=O)Nc1ccc(Cl)c(C#N)c1,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)Nc1c[nH]nc1C,test_scaffolds
Cc1n[nH]cc1NC(=O)Nc1cccc(S(N)(=O)=O)c1,test_scaffolds
Cc1n[nH]cc1NC(=O)Nc1ccc(C(N)=O)c(Cl)c1,test_scaffolds
Cc1n[nH]cc1NC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
Cc1n[nH]cc1NC(=O)Nc1ccc(CC(N)=O)cc1,test_scaffolds
Cc1n[nH]cc1NC(=O)Nc1ccc(Cl)c(C(N)=O)c1,test_scaffolds
Cc1n[nH]cc1NC(=O)Nc1cccc(C(N)=O)c1C,test_scaffolds
Cc1n[nH]cc1NC(=O)Nc1ccccc1Cl,test_scaffolds
Cc1n[nH]cc1NC(=O)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2c[nH]nc2C)cc1Cl,test_scaffolds
Cc1n[nH]cc1NC(=O)Nc1ccc(S(N)(=O)=O)cc1,test_scaffolds
O=C(Nc1ccc2nc(C3CC3)sc2c1)NC1CC1,test_scaffolds
O=C(NCCc1cccc(O)c1)Nc1ccccc1Cl,test_scaffolds
Cc1cccc(NC(=O)NCCc2cccc(O)c2)c1,test_scaffolds
c1cnn(CCSc2nnnn2CC2CCCO2)c1,test_scaffolds
CC(C)(C)OCCSc1nnnn1CC1CCCO1,test_scaffolds
CC(C)CCc1noc(CSc2nncn2C)n1,test_scaffolds
Cn1cnnc1SCCCOc1ccc2c(c1)OCO2,test_scaffolds
CSc1nnc(SCCn2cccn2)s1,test_scaffolds
CC(C)CCc1noc(CSc2nncn2C(C)C)n1,test_scaffolds
CCCNc1nnc(SCCn2cccn2)s1,test_scaffolds
Cn1c(SCCn2cccn2)nc2sccc2c1=O,test_scaffolds
CC(C)(C)OCCSc1nnc(CN2CCCC2=O)o1,test_scaffolds
Cc1n[nH]c(SCC(=O)N2CCOC3CCCCC32)n1,test_scaffolds
CC(C)(C)OCCSc1nnc(NC2CC2)s1,test_scaffolds
CC(C)(C)OCCSc1nnnn1C1CCCC1,test_scaffolds
CCSc1nnc(SCCn2cccn2)s1,test_scaffolds
c1ccc(SCCCOc2ccc3c(c2)OCO3)nc1,test_scaffolds
c1coc(Cn2cnnc2SCCn2cccn2)c1,test_scaffolds
CC(=O)N(c1nnc(SCCOC(C)(C)C)s1)C1CC1,test_scaffolds
Cc1csc(SCC(=O)N2CCOC3CCCCC32)n1,test_scaffolds
CC(C)CCc1noc(CSc2nccn2C2CC2)n1,test_scaffolds
CC(c1ccccc1)n1cnnc1SCC1CCOC1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)N(C)CC1CCCC1,test_scaffolds
CNC(=O)NCCc1ccc(-c2csc(C)n2)cc1,test_scaffolds
Cc1ccc(CN(C(=O)NCC2CCCO2)C(C)C)o1,test_scaffolds
CC(C)NC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
C=CCNC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
O=C(NC1CC1)N1CCC(c2nnc3n2CCC3)CC1,test_scaffolds
C#CCNC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
CCCCNC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
CCC(CC)NC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
CCCC(C)NC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
CC(C)C(C)NC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
C#CCN(Cc1ccco1)C(=O)NCc1csc(C)n1,test_scaffolds
CCOCCNC(=O)NCc1ccsc1-n1cccc1,test_scaffolds
O=C(NCCNc1cnccn1)NCC1COCCO1,test_scaffolds
CC(Cc1ccsc1)NC(=O)NC1CCC(O)CC1,test_scaffolds
Cn1cc(CNC(=O)NC2CCCCNC2=O)cn1,test_scaffolds
Cc1noc(C2CCCN(C(=O)NCC3CCC3)C2)n1,test_scaffolds
O=C(NCCCOc1ccc(F)cc1)c1cnccn1,test_scaffolds
CCSc1ccc(NC(=O)c2cc(C)no2)cn1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)C1CCCCC1,test_scaffolds
NC(=O)NCC(=O)Nc1ccc2nc(C3CC3)sc2c1,test_scaffolds
COCC(=O)Nc1ccc2nc(C3CC3)sc2c1,test_scaffolds
CC(C)CC(=O)Nc1ccc2nc(C3CC3)sc2c1,test_scaffolds
Cc1ccc(-c2nc(C(=O)NC3CC3)cs2)c(C)c1,test_scaffolds
CCCN(C)c1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
CCCN(C)c1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
Cc1n[nH]c(C(=O)N2CCCC(NC(N)=O)C2)c1Br,test_scaffolds
NC(=O)NC1CCCN(C(=O)CNC(=O)NC2CC2)C1,test_scaffolds
CCc1ccc(C(=O)N2CCCC(NC(N)=O)C2)o1,test_scaffolds
Cc1ccoc1C(=O)N1CCCC(NC(N)=O)C1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCCC(NC(N)=O)C1,test_scaffolds
CCCN(C)c1ccc(C(=O)NCc2ccoc2)cc1,test_scaffolds
CC(C)C(C)N(C(=O)Cn1ccc(=O)[nH]c1=O)C1CC1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)c1cnns1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)CCn1cncn1,test_scaffolds
CCc1nnsc1C(=O)Nc1cc(C(N)=O)ccc1C,test_scaffolds
Cc1ccoc1C(=O)Nc1[nH]nc(C(F)(F)F)c1C,test_scaffolds
COc1ccc(C2(CNC(=O)Nc3cccs3)CCOCC2)cc1,test_scaffolds
Cc1c(C(=O)NCCCNc2ncccn2)cnn1C,test_scaffolds
Cc1noc(C)c1C(=O)NCCCNc1ncccn1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2ccc(C)n2C)c(C)c1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2cc(Cl)c[nH]2)c(C)c1,test_scaffolds
Cc1nc(C)c(C(=O)NCC2(c3ccc(F)cc3)CCOCC2)s1,test_scaffolds
O=C(NCC1(c2cccs2)CC1)c1cc(-c2ccco2)on1,test_scaffolds
COc1ccc(C2(CNC(=O)c3cccn(C)c3=O)CCCC2)cc1,test_scaffolds
CCc1ccc(S(=O)(=O)N(Cc2ccsc2)C2CC2)s1,test_scaffolds
COCCN(Cc1ccsc1)C(=O)c1cn(C)nc1OC,test_scaffolds
Cc1ccc(C(O)CNC(=O)c2cc(-c3ccco3)on2)o1,test_scaffolds
CCNC(=O)NCc1ccc(COCc2ccccc2)cc1,test_scaffolds
O=S(=O)(Cc1cccc(F)c1)NCC1(O)CCCC1,test_scaffolds
Cc1nc2ccccn2c1C(=O)NCC1(CO)CC1,test_scaffolds
Cc1ccc(C#N)cc1NC(=O)CCn1cncn1,test_scaffolds
CCc1nnsc1C(=O)Nc1cc(C#N)ccc1C,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cc(C#N)ccc1C,test_scaffolds
CCOc1ccc2c(c1)CN(C(=O)c1cc[nH]n1)CC2,test_scaffolds
CN(CC1CCCC1)C(=O)c1cn2cccnc2n1,test_scaffolds
CN(CC1CCCC1)C(=O)CCC(=O)Nc1nccs1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N(C)CC2CCCC2)o1,test_scaffolds
CN(CC1CCCC1)C(=O)c1ccc(S(N)(=O)=O)o1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)N(C)CC1CCCC1,test_scaffolds
CN(CC1CCCC1)C(=O)c1c[nH]c2ccccc12,test_scaffolds
CN(CC1CCCC1)C(=O)CCNC(=O)c1ccsc1,test_scaffolds
CCCOCC(=O)Nc1ccc2nc(C3CC3)sc2c1,test_scaffolds
CC(C)OCC(=O)Nc1ccc2nc(C3CC3)sc2c1,test_scaffolds
O=C(CC(F)(F)F)Nc1ccc2nc(C3CC3)sc2c1,test_scaffolds
CCC(C)C(=O)Nc1ccc2nc(C3CC3)sc2c1,test_scaffolds
CC(C)(C)C(=O)Nc1ccc2nc(C3CC3)sc2c1,test_scaffolds
O=C(Nc1ccc2nc(C3CC3)sc2c1)c1ccsc1,test_scaffolds
COC(=O)C(NC(=O)C1CC1C)c1ccc(Br)cc1,test_scaffolds
CCC(CC)NC(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
CC(Nc1ncc(N)cn1)c1ccc(Br)cc1,test_scaffolds
COc1cccc(-c2cc(-c3ccc(N)cc3)[nH]n2)c1,test_scaffolds
CCC(Nc1ccnc(C(N)=O)c1)c1cccs1,test_scaffolds
CCC(Nc1n[nH]c(=O)[nH]c1=O)c1cccs1,test_scaffolds
CCC(NC(=O)c1ccnc(F)c1)c1cccs1,test_scaffolds
CCC(NC(=O)c1ncccc1O)c1cccs1,test_scaffolds
COc1nc(NCc2nc(C)cs2)ccc1N,test_scaffolds
CCOc1nc(NCc2nc(C)cs2)ccc1N,test_scaffolds
Cc1csc(CNc2ncc(N)cc2C(N)=O)n1,test_scaffolds
Cc1ncc(CNC(=O)c2ccc3ccccc3c2O)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(C)c(O)c2)cs1,test_scaffolds
Cc1csc(CNC(=O)Cc2cccc(O)c2)n1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccc(Br)cc1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccccc1F,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccccc1Cl,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccc(Cl)cc1,test_scaffolds
Cc1cccc(OCC(=O)N(C)Cc2cccs2)c1,test_scaffolds
Cc1ccc(OCC(=O)NCC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccc(F)cc1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccccc1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1cccc(Br)c1,test_scaffolds
CCC1CCCCN1C(=O)C(C)Oc1ccc(C#N)cc1,test_scaffolds
CC1CCCN(C(=O)COc2cccc(Cl)c2)C1,test_scaffolds
COc1ccccc1OCC(=O)N(C)Cc1cccs1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1cccc(F)c1,test_scaffolds
CC1CC(C)CN(C(=O)C(C)Oc2cccc(F)c2)C1,test_scaffolds
CCC1CCCCN1C(=O)COc1ccc(OC)cc1,test_scaffolds
COc1ccc(OCC(=O)N(C)Cc2cccs2)cc1,test_scaffolds
COc1ccc(OC(C)C(=O)N2CC(C)CC(C)C2)cc1,test_scaffolds
Cn1cccc1CNc1ccc2c(c1)NC(=O)CS2,test_scaffolds
Cc1noc(C=CN(C)C)c1S(=O)(=O)N1CCC(C)CC1,test_scaffolds
COc1cccc2ccn(CCC(=O)N3CCc4ccccc4C3)c12,test_scaffolds
O=C(CC1NC(=O)c2ccccc2NC1=O)Nc1ccc2cc[nH]c2c1,test_scaffolds
O=C(CC1NC(=O)c2ccccc2N=C1O)Nc1cccnc1,test_scaffolds
COCc1nc2cc(NC(=O)Cc3ccccc3)ccc2[nH]1,test_scaffolds
COc1cccc(-c2ccc(=O)n(CC(=O)Nc3ccncc3)n2)c1,test_scaffolds
CC1CC(=O)c2cc(C(=O)NCc3ccccc3)c(=O)[nH]c2C1,test_scaffolds
COc1cn(C)c(C(=O)Nc2cccc(C(C)=O)c2)cc1=O,test_scaffolds
COc1cn(C)c(C(=O)Nc2cc(F)c(F)c(F)c2)cc1=O,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2cc(=O)c(OC)cn2C)cc1,test_scaffolds
COc1cc(C2CC(O)=Nc3c2cnn3C)ccc1OC1CCCC1,test_scaffolds
CCCc1nc(-n2cccc2)sc1C(=O)Nc1cccnc1,test_scaffolds
O=C(Nc1nccs1)c1csc(NC2CCCC2)n1,test_scaffolds
FC(F)(F)c1nnc2sc(-c3ccc4ncccc4c3)nn12,test_scaffolds
N#CC(Cc1c[nH]c2cc(F)ccc12)C(=O)NCCc1ccccc1,test_scaffolds
CCCC(Nc1n[nH]c(=O)[nH]c1=O)c1cccs1,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccc(C(=O)OC(C)C)cc2)cc1=O,test_scaffolds
Cn1ncc2c1N=C(O)CC2c1ccc(OC2CCCC2)cc1,test_scaffolds
Cc1csc2ncc(C(=O)Nc3ccccc3O)c(=O)n12,test_scaffolds
COCCn1cc(Nc2nc3ccccc3[nH]2)cn1,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccccc2Cl)cc1=O,test_scaffolds
CC1(C)CC(=O)c2cc(C(=O)NCc3cccc(F)c3)c(=O)[nH]c2C1,test_scaffolds
O=C(Cn1ccc2cccc(OCc3ccccc3)c21)NC1CC1,test_scaffolds
Cn1ncc2c1N=C(O)CC2c1ccccc1OCCc1ccccc1,test_scaffolds
O=C(COc1coc(CN2CCOCC2)cc1=O)Nc1ccccc1,test_scaffolds
COc1ccccc1NC(=O)c1cc(=O)c(OC)cn1C,test_scaffolds
CC(C)n1ncc2c(C(=O)NC3CCCC3)c3c(nc21)CCC3,test_scaffolds
CCCC1CCC(NC(=O)c2ccnc(F)c2)CC1,test_scaffolds
COc1cccc(NC(=O)c2cc(=O)c(OC)cn2C)c1,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccc(Br)cc2)cc1=O,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccc(C(C)=O)cc2)cc1=O,test_scaffolds
COc1cn(C)c(C(=O)Nc2cccc(Br)c2)cc1=O,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)c1cc(=O)c(OC)cn1C,test_scaffolds
COc1ccc2[nH]cc(CC(C#N)C(=O)NCCc3ccccc3)c2c1,test_scaffolds
CCCc1nnsc1C(=O)Nc1cc(Cl)ccc1O,test_scaffolds
COc1cn(C)c(C(=O)Nc2cccc(Cl)c2)cc1=O,test_scaffolds
CC1(C)CC(=O)c2cc(C(=O)NCc3ccccn3)c(=O)[nH]c2C1,test_scaffolds
O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)N1CCCC1,test_scaffolds
Cn1ncc2c1N=C(O)CC2c1cccc2ccccc12,test_scaffolds
COCc1nc2ccc(NC(=O)c3ccncc3)cc2[nH]1,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccccc2F)cc1=O,test_scaffolds
COc1cn(C)c(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1=O,test_scaffolds
COc1ccc(NC(=O)c2cc(=O)c(OC)cn2C)c(OC)c1,test_scaffolds
COc1cn(C)c(C(=O)Nc2cccc(C(F)(F)F)c2)cc1=O,test_scaffolds
CC1(C)CC(=O)c2cc(C(=O)NCc3ccccc3F)c(=O)[nH]c2C1,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccc(F)c(Cl)c2)cc1=O,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccc(NC(C)=O)cc2)cc1=O,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccc(Cl)cc2Cl)cc1=O,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccc(F)cc2)cc1=O,test_scaffolds
Cc1nnsc1C(=O)Nc1ccccc1C(C)O,test_scaffolds
Cc1cccnc1NC(=O)c1ccc2ccn(C)c2c1,test_scaffolds
O=C(NC1Cc2ccccc2C1)c1csc(NC2CC2)n1,test_scaffolds
O=C(Cn1nc(-c2ccco2)ccc1=O)NC1CCCCCC1,test_scaffolds
O=C(NCc1ccncc1)c1cc2c([nH]c1=O)CCC2,test_scaffolds
O=C(c1cc2c([nH]c1=O)CCC2)N1CCc2ccccc2C1,test_scaffolds
CC1CCc2[nH]c(=O)c(C(=O)N3CCc4ccccc4C3)cc2C1,test_scaffolds
CC1CC(=O)c2cc(C(=O)Nc3ccccn3)c(=O)[nH]c2C1,test_scaffolds
CC1CCc2[nH]c(=O)c(C(=O)NCC3CC3)cc2C1,test_scaffolds
CC1CC(=O)c2cc(C(=O)NC3CC3)c(=O)[nH]c2C1,test_scaffolds
CC1CC(=O)c2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)[nH]c2C1,test_scaffolds
CC1CC(=O)c2cc(C(=O)NCc3ccccc3F)c(=O)[nH]c2C1,test_scaffolds
CC1CCc2[nH]c(=O)c(C(=O)NC3CCCC3)cc2C1,test_scaffolds
CC1CC(=O)c2cc(C(=O)NCc3ccccn3)c(=O)[nH]c2C1,test_scaffolds
O=C(NCC1CC2C=CC1C2)c1c(-n2cnnn2)sc2c1CCC2,test_scaffolds
Cc1ccc(C(C)NCC(O)c2cccs2)cc1,test_scaffolds
Cc1cc(NC(c2cccs2)C(C)C)nc(C)n1,test_scaffolds
Cc1ccc(C(C)NC(=O)Cc2cccc(O)c2)cc1,test_scaffolds
COc1ccc(Br)cc1NCc1ccnn1C,test_scaffolds
Nc1nc(N)nc(CN2CCCC2c2nc3ccccc3s2)n1,test_scaffolds
CC(Nc1ncc(N)cn1)c1cccc(Br)c1,test_scaffolds
COc1cc(F)ccc1NCc1c[nH]nc1-c1cccs1,test_scaffolds
COc1ccc(Br)cc1NCC1CCCCO1,test_scaffolds
COc1ccc(Br)cc1NCCn1cccn1,test_scaffolds
COc1ccc(Br)cc1NCCc1ccncc1,test_scaffolds
COc1cc(F)cc2c(Cl)cc(C(F)(F)F)nc12,test_scaffolds
COc1cc(F)cc2c(Cl)cc(C(C)C)nc12,test_scaffolds
CCc1c(C)nc2c(OC)cc(F)cc2c1Cl,test_scaffolds
COc1cc(F)cc2c(Cl)c3c(nc12)CCCC3,test_scaffolds
CC(NC(=O)Cc1cccc(O)c1)c1cccc(Br)c1,test_scaffolds
CC(NC(=O)Cc1ccc(O)cc1)c1cccc(Br)c1,test_scaffolds
COc1ccc(Br)cc1NC(=O)c1snnc1C,test_scaffolds
CCCc1nc(COc2ccc(Br)cc2C(C)=O)no1,test_scaffolds
COC(=O)CN(Cc1cc(F)cc2cccnc12)C(C)C,test_scaffolds
COc1cc(C(C#N)N2CCCCCC2)ccc1O,test_scaffolds
CCS(=O)(=O)N1CCN(CC2CC=CCC2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(CC2CC=CCC2)CC1,test_scaffolds
Nc1c[nH]c(C(=O)NCc2ccc(F)c(F)c2)c1,test_scaffolds
OC(CNCc1ccc(F)c(F)c1)c1cccs1,test_scaffolds
N#CCCCCS(=O)c1nc2ccc(N)cc2o1,test_scaffolds
N#CCCCCS(=O)c1nc2cc(N)ccc2o1,test_scaffolds
O=C(NCc1nc2ccccc2[nH]1)C(O)c1ccc(F)cc1,test_scaffolds
CCOc1cc(C#N)ccc1OCC(=O)N1CCCCC1CC,test_scaffolds
COc1ccc2c(Br)ccnc2c1OC,test_scaffolds
CCOc1nc(OCCc2cccs2)ccc1N,test_scaffolds
NC(=O)c1cc(N)cnc1OCCc1cccs1,test_scaffolds
COc1nc(OCCc2cccs2)ccc1N,test_scaffolds
Nc1cccc(NC(=O)COCc2cccs2)c1,test_scaffolds
Nc1ccccc1NC(=O)COCc1cccs1,test_scaffolds
Nc1ccc(=O)n(CCOCc2cccs2)c1,test_scaffolds
O=C(CNc1ccccc1)OCCc1cccs1,test_scaffolds
Cc1ncc(N)cc1C(=O)OCCc1cccs1,test_scaffolds
Cc1cc(C)c(C#N)c(OCCc2cccs2)n1,test_scaffolds
OCc1nc(OCCc2cccs2)ccc1Cl,test_scaffolds
Cc1cc(C)c(CO)c(OCCc2cccs2)n1,test_scaffolds
OCc1cnc(OCCc2cccs2)c(Cl)c1,test_scaffolds
O=c1cc2c(nn1CCOc1ccccc1F)CCCC2,test_scaffolds
COCCn1nc(C(=O)NCc2nnc3ccccn23)ccc1=O,test_scaffolds
c1ccc(Cn2cc(-c3cnn(-c4ccccn4)c3)cn2)cc1,test_scaffolds
Cc1csc(CNCCOc2cccc(Br)c2)n1,test_scaffolds
Cc1csc(CNCCOc2ccc(Br)cc2)n1,test_scaffolds
O=C(NCCc1cc2ccc(F)cc2[nH]c1=O)c1cccs1,test_scaffolds
O=C(CCc1ccccc1)NCCc1cc2ccc(F)cc2[nH]c1=O,test_scaffolds
Cc1cc(N2CCOCC2)nc2c1c(C)nn2-c1ccccc1,test_scaffolds
COc1ccc(Br)cc1CC(=O)CC1CCCO1,test_scaffolds
COc1ccc(CC(=O)CC2CCCO2)cc1Br,test_scaffolds
O=C(Cc1ccc(F)c(Br)c1)CC1CCCO1,test_scaffolds
O=C(Cc1ccc(F)c(Br)c1)Cc1ccccn1,test_scaffolds
Cc1cc(=O)n(Cc2cccc(Br)c2)cn1,test_scaffolds
Cc1cc(=O)n(Cc2ccc(F)cc2Br)cn1,test_scaffolds
Cc1cc(=O)n(Cc2ccc(F)c(Br)c2)cn1,test_scaffolds
COc1ccc(Br)cc1Cn1cnc(C)cc1=O,test_scaffolds
COc1ccc(Cn2cnc(C)cc2=O)cc1Br,test_scaffolds
Cc1cc(=O)n(Cc2ccc(Br)cc2F)cn1,test_scaffolds
Brc1cccc(OCCOCC2CCCO2)c1,test_scaffolds
Brc1ccc(OCCOCC2CCCO2)cc1,test_scaffolds
COc1ccc(Br)cc1CSc1cnn(C)c1,test_scaffolds
COc1ccc(CSc2cnn(C)c2)cc1Br,test_scaffolds
Cn1cc(SCc2cccc(Br)c2)cn1,test_scaffolds
NC(=O)c1ccccc1NC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
Cn1c(CNC(=O)C(O)c2ccccc2)nc2ccccc21,test_scaffolds
CC(C)c1nnc(NC(=O)c2cccc(CC#N)c2)s1,test_scaffolds
Cn1c(CNC(=O)Cc2cccc(C(F)(F)F)c2)nc2ccccc21,test_scaffolds
Cc1c(C(=O)NC(C)c2nnc3ccccn23)oc2c1C(=O)CCC2,test_scaffolds
COCCCC(=O)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
OCC#Cc1ccccc1CSc1cccs1,test_scaffolds
OCC#Cc1ccc(CSc2cccs2)cc1,test_scaffolds
OCC#Cc1cccc(CSc2cccs2)c1,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)c2ccn[nH]2)CC1,test_scaffolds
Cn1cc(SCc2ccccc2C#CCO)cn1,test_scaffolds
Cn1cc(SCc2ccc(C#CCO)cc2)cn1,test_scaffolds
Cn1cc(SCc2cccc(C#CCO)c2)cn1,test_scaffolds
O=C(NCC(=O)N1CCCC1)C1CCN(c2ncccn2)CC1,test_scaffolds
O=C(Nc1cccc(C#Cc2ccccn2)c1)c1cc[nH]n1,test_scaffolds
O=C(Nc1cccc2cn[nH]c12)C1CCN(c2ncccn2)CC1,test_scaffolds
O=C(Nc1ccc(-n2cncn2)cc1)c1cnc(-c2ccccc2)s1,test_scaffolds
CN1C(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc21,test_scaffolds
CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3C)CC1,test_scaffolds
CN1C(=O)CCc2cc(S(=O)(=O)NCc3ccco3)ccc21,test_scaffolds
CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)c2cc[nH]n2)cc1,test_scaffolds
Cc1c(C(=O)N(Cc2ccco2)C2CC2)oc2c1C(=O)CCC2,test_scaffolds
COCCCC(=O)Nc1nc(-c2cccc(C(F)(F)F)c2)cs1,test_scaffolds
COCCCC(=O)N1CCN(C(C)c2ccccc2Cl)CC1,test_scaffolds
CN1C(=O)Cc2cc(C(=O)N3CCOCC3)ccc21,test_scaffolds
CN1C(=O)Cc2cc(C(=O)NCc3cccnc3)ccc21,test_scaffolds
CN1C(=O)CCc2cc(C(=O)NCC3CCCO3)ccc21,test_scaffolds
CCN1CCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)CC1,test_scaffolds
Cc1ccc(SCC(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1,test_scaffolds
CC(NC(=O)c1cc(C2CC2)nn1C(C)(C)C)C1CCCO1,test_scaffolds
CN(C)C(=O)c1ccccc1NC(=O)CCCc1ccccc1,test_scaffolds
Cc1cccc(N2CCN(C(=O)CCc3ccccn3)CC2)c1,test_scaffolds
O=C(CCc1ccccn1)N1CCN(c2ncccn2)CC1,test_scaffolds
CC(=O)Nc1cc(C(=O)N2CCCc3cc(F)ccc32)ccc1C,test_scaffolds
Cc1cc(C(C#N)NCC2CCCO2)c(C)s1,test_scaffolds
O=C(CNc1ccc(O)cc1)OCC1CCOC1,test_scaffolds
O=C(CNc1cccc(Cl)c1)OCC1CCOC1,test_scaffolds
O=C(CNc1ccc(Cl)cc1)OCC1CCOC1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccc(C)c(NC(C)=O)c2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)Oc2cccc(C(N)=O)c2)ccc1C,test_scaffolds
COc1ccccc1OCc1ccc(C(=O)NCC2CCC2)o1,test_scaffolds
O=C(c1ccccc1)C1CCCN(C(=O)Cc2cccs2)C1,test_scaffolds
Cc1c(NC(=O)C2CCN(c3ncccn3)CC2)cccc1C(N)=O,test_scaffolds
CC(=O)Nc1cc(C(=O)Nc2ccccc2-n2cccn2)ccc1C,test_scaffolds
Cc1nc(C)c(C(=O)Nc2ccccc2-n2cccn2)s1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCc2sc(C)nc2C)c(C)c1,test_scaffolds
Cc1nc(C)c(CCNS(=O)(=O)c2ccc(C(C)C)cc2)s1,test_scaffolds
Cc1nc(C)c(CCNS(=O)(=O)c2ccc(F)c(C)c2)s1,test_scaffolds
Cc1nc(C)c(CCNS(=O)(=O)c2ccc(F)cc2C)s1,test_scaffolds
Cc1nc(C)c(CCNS(=O)(=O)c2ccc(C)c(Cl)c2)s1,test_scaffolds
Cc1nc(C)c(CCNS(=O)(=O)c2cccc(Cl)c2)s1,test_scaffolds
Cc1nc(C)c(CCNS(=O)(=O)c2ccccc2Cl)s1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)NCCc2sc(C)nc2C)c1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)NCCc2sc(C)nc2C)cc1,test_scaffolds
CC(=O)Nc1cc(C(=O)Oc2cccc(C(=O)N(C)C)c2)ccc1C,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1,test_scaffolds
O=C(c1ccccc1)N1CCN(Cc2nnc(-c3ccccc3)o2)CC1,test_scaffolds
COCCCC(=O)Nc1nc(-c2c(F)cccc2F)cs1,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N1CCC2(CC1)OCCCO2,test_scaffolds
O=S(=O)(CCc1ccccc1)N1CCC2(CC1)OCCCO2,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1,test_scaffolds
COc1ccc(CC(=O)N2CCN(c3ncccc3C#N)CC2)cc1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1,test_scaffolds
CN(C)C(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)CCc3cccs3)CC2)c1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OC)cc2)CC1,test_scaffolds
COc1ccc(CN2CCN(C(=O)C(C)(C)C)CC2)cc1,test_scaffolds
CCOC(=O)N1CCN(Cc2cccc(OC)c2)CC1,test_scaffolds
CCN(CC)C(=O)N1CCN(Cc2ccccc2OC)CC1,test_scaffolds
CCCCS(=O)(=O)N1CCN(Cc2ccccc2OC)CC1,test_scaffolds
CC(C)c1ccc(CN2CCN(C(=O)N(C)C)CC2)cc1,test_scaffolds
CC(C)c1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccc(C(C)C)cc2)CC1,test_scaffolds
CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2c(C)cc(C)cc2C)CC1,test_scaffolds
Cc1cc(C)c(CN2CCN(C(=O)N(C)C)CC2)c(C)c1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2c(C)cc(C)cc2C)CC1,test_scaffolds
COc1ccc(CN2CCN(C(C)=O)CC2)cc1F,test_scaffolds
COc1ccc(CN2CCN(C(=O)C(C)(C)C)CC2)cc1F,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3ccncc3)CC2)cc1F,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1,test_scaffolds
CCN1CC(C(=O)N2CCCC2C(=O)N2CCN(C)CC2)CC1=O,test_scaffolds
Nc1cccc(N2CCN(C(=O)CC3CC3)CC2)c1,test_scaffolds
Nc1[nH]nc(CC2CC2)c1-c1ccc2c(c1)OCO2,test_scaffolds
CCNC(=O)c1ccccc1NC(=O)CCCc1ccccc1,test_scaffolds
CCOc1cc(Cl)c(C(O)CC2CC2)cc1OCC,test_scaffolds
COc1ccc(C(O)CC2CC2)c(OC)c1OC,test_scaffolds
CC(=O)Nc1cc(C(=O)N2CCC(C)c3ccccc32)ccc1C,test_scaffolds
CNC(=O)c1cccc(NC(=O)c2oc3c(c2C)C(=O)CCC3)c1C,test_scaffolds
CCCCN(CC(N)=O)C(=O)c1cnc2ccccn2c1=O,test_scaffolds
CCCCN(CC(N)=O)C(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
O=C(NCc1ccc(OCC(F)(F)F)nc1)c1cc[nH]n1,test_scaffolds
Cn1cc(CC(=O)N(CCO)Cc2ccccc2)c2ccccc21,test_scaffolds
Cc1cccn(CC(=O)NCCc2ccccc2)c1=O,test_scaffolds
COc1ccc(CCNC(=O)Cn2cccc(C)c2=O)cc1,test_scaffolds
COCC(O)CN(C)C(=O)C1Cc2ccccc2S1,test_scaffolds
Cc1nn(C)c2ncc(C(=O)N3CCCCCC3c3ccncc3)cc12,test_scaffolds
O=C(NCCC(=O)N1CCCCCC1c1ccncc1)c1ccco1,test_scaffolds
Cc1c(C(=O)NCC(C)N(C)c2ccccc2)oc2c1C(=O)CCC2,test_scaffolds
CCOC(=O)CN(C)C(=O)C1Cc2ccccc2S1,test_scaffolds
COC(=O)C(C)CN(C)C(=O)C1Cc2ccccc2S1,test_scaffolds
CC(Sc1ccccc1)C(=O)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
Cc1nn(CC(=O)NCC2CCCCO2)c(C)c1N,test_scaffolds
COCCCn1c(SCc2cn3cccc(C)c3n2)n[nH]c1=O,test_scaffolds
Cc1cccc(OCC(=O)N(C)Cc2cccs2)c1C,test_scaffolds
N#CC(c1ccc2c(c1)OCCO2)N1CCCCC1,test_scaffolds
CC(=O)c1cccc(OC(C)C(=O)N2CC(C)CC(C)C2)c1,test_scaffolds
CCC1CCCCN1C(=O)C(C)Oc1cccc(C(C)=O)c1,test_scaffolds
CC1CCN(C(=O)COc2ccc(F)cc2Br)CC1,test_scaffolds
CC1CCCN(C(=O)COc2ccc(F)cc2Br)C1,test_scaffolds
Cc1csc(SCC(=O)NCC2CCCCC2)n1,test_scaffolds
Cc1csc(SCC(=O)N2C(C)CCCC2C)n1,test_scaffolds
O=C(COc1ccc(Br)cc1F)N1CCCCC1,test_scaffolds
CC1CCCN(C(=O)COc2ccc(Br)cc2F)C1,test_scaffolds
CC1CCN(C(=O)COc2ccc(Br)cc2F)CC1,test_scaffolds
CC=Cc1ccc(OCC(=O)N2CCC(C)CC2)c(OC)c1,test_scaffolds
CC=Cc1ccc(OCC(=O)N2CCC(C(=O)OC)CC2)c(OC)c1,test_scaffolds
CC=Cc1ccc(OCC(=O)N(C)Cc2cccs2)c(OC)c1,test_scaffolds
Cc1cccc(CCC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
Nc1nonc1C(=O)N1CCc2sccc2C1,test_scaffolds
Cc1cc(-c2csc(CC(N)=O)n2)ccc1F,test_scaffolds
Cc1cn(C2CC2)c(=O)c(C#N)c1-c1ccccc1,test_scaffolds
Cc1ccccc1-c1ccn(C2CC2)c(=O)c1C#N,test_scaffolds
Cc1cccc(-c2ccn(C3CC3)c(=O)c2C#N)c1,test_scaffolds
Cc1ccc(-c2ccn(C3CC3)c(=O)c2C#N)cc1,test_scaffolds
Cc1cc(-c2ccccc2)c(C#N)c(=O)n1C1CC1,test_scaffolds
CC(C)c1ccc(C2(CCCO)OCCO2)cc1,test_scaffolds
CCCc1ccc(C2(CCCO)OCCO2)cc1,test_scaffolds
Cc1cc(C)c(C2(CCCO)OCCO2)c(C)c1,test_scaffolds
COc1ccc(CC(=O)n2ccnc2)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1CC(=O)n1ccnc1,test_scaffolds
O=C(CNC(=O)C1CCCO1)c1ccc(F)cc1,test_scaffolds
N#Cc1c2c(c(-c3ccccn3)[nH]c1=O)CCCC2,test_scaffolds
Cc1cn(C2CC2)c(=O)c(C#N)c1-c1ccncc1,test_scaffolds
O=C(Nc1ccccc1F)C1CCCCC1CO,test_scaffolds
O=C(Nc1ccc(F)cc1)C1CCCCC1CO,test_scaffolds
O=C(Nc1cccc(F)c1)C1CCCCC1CO,test_scaffolds
COc1ccc(-c2csc(CO)n2)cc1OC,test_scaffolds
COc1ccc(OC)c(-c2csc(CO)n2)c1,test_scaffolds
COc1ccc(-c2csc(CO)n2)c(OC)c1,test_scaffolds
CC(CCO)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CC(CO)Cc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
Cc1cc(-c2csc(CCCO)n2)ccc1F,test_scaffolds
NCC(=O)c1ccc(-c2ccccc2Cl)s1,test_scaffolds
NCC(=O)c1ccc(-c2cccc(Cl)c2)s1,test_scaffolds
NCC(=O)c1ccc(-c2ccc(Cl)cc2)s1,test_scaffolds
O=C1CCc2cc(Br)cc3c2N1CC3,test_scaffolds
N#Cc1c(-c2ccc(O)cc2)ccn(C2CC2)c1=O,test_scaffolds
N#Cc1c(-c2cccc(O)c2)ccn(C2CC2)c1=O,test_scaffolds
COc1ccc(C2(CCCO)OCCO2)cc1C,test_scaffolds
COc1ccc(C)cc1C1(CCCO)OCCO1,test_scaffolds
CCOc1ccc(C2(CCCO)OCCO2)cc1,test_scaffolds
Cc1cn(CCc2ccccc2)c(=O)c(C#N)c1C,test_scaffolds
O=C(CCc1c(F)cccc1Cl)n1ccnc1,test_scaffolds
CNc1nc(-c2ccc3c(c2)OCO3)ccc1C#N,test_scaffolds
NCC(=O)c1ccc(-c2ccc(F)c(F)c2)s1,test_scaffolds
NCC(=O)c1ccc(-c2cc(F)cc(F)c2)s1,test_scaffolds
O=C(NCC(O)c1ccc(F)cc1)C1CCCO1,test_scaffolds
COc1ccc(-c2csc(CCO)n2)cc1F,test_scaffolds
COc1ccc(F)cc1-c1csc(CCO)n1,test_scaffolds
Cc1cn(C(C)C)c(=O)c(C#N)c1-c1ccccn1,test_scaffolds
CCOc1cccc(-c2cc(C)nc(N)c2C#N)c1,test_scaffolds
OC(CNc1ccccc1)c1ccc2c(c1)CCC2,test_scaffolds
OCCCc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
N#Cc1cccn(-c2ccc3c(c2)OCCO3)c1=O,test_scaffolds
N#Cc1c(-c2ccccc2F)ccn(C2CC2)c1=O,test_scaffolds
N#Cc1c(-c2ccc(F)cc2)ccn(C2CC2)c1=O,test_scaffolds
COc1ccc(-c2cc(C)ncc2C#N)cc1OC,test_scaffolds
COc1ccc(OC)c(-c2cc(C)ncc2C#N)c1,test_scaffolds
COc1ccc(-c2cc(C)ncc2C#N)c(OC)c1,test_scaffolds
COc1ccc(OC)c(-c2n[nH]c3ccccc23)c1,test_scaffolds
COc1ccccc1CCn1cccc(C#N)c1=O,test_scaffolds
COc1cccc(CCn2cccc(C#N)c2=O)c1,test_scaffolds
COc1ccc(CCn2cccc(C#N)c2=O)cc1,test_scaffolds
Nc1cccc(CCCC(=O)Nc2ccccc2)c1,test_scaffolds
O=C(Cc1ccc(Cl)cc1Cl)n1ccnc1,test_scaffolds
O=C(Cc1ccc(Cl)c(Cl)c1)n1ccnc1,test_scaffolds
O=C(c1ccc(C2OCCO2)cc1)c1cccnc1,test_scaffolds
O=C(Nc1cccc(C(=O)C2CC2)c1)c1ccco1,test_scaffolds
COc1cc(-c2cc(C)nc(N)c2C#N)ccc1O,test_scaffolds
COc1ccc(-c2cc(C)nc(N)c2C#N)cc1O,test_scaffolds
OCCCc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
OCCCc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
O=C(CCC(O)c1ccccc1)Nc1ccccc1,test_scaffolds
COc1ccc(-c2csc(CO)n2)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1-c1csc(CO)n1,test_scaffolds
COc1ccc(C2(CCCO)OCCO2)cc1F,test_scaffolds
COc1ccc(F)cc1C1(CCCO)OCCO1,test_scaffolds
Cc1ccn(CCc2ccccc2F)c(=O)c1C#N,test_scaffolds
Cc1ccc(C#N)c(=O)n1CCc1ccccc1F,test_scaffolds
Cc1ccn(CCc2ccc(F)cc2)c(=O)c1C#N,test_scaffolds
Cc1ccc(C#N)c(=O)n1CCc1ccc(F)cc1,test_scaffolds
CC(C)(C)c1ccc(C(C#N)NC(=O)C2CC2)cc1,test_scaffolds
CC(C)c1ccc(C(C#N)N(C)C(=O)C2CC2)cc1,test_scaffolds
Cc1ccc(C(O)CNCc2ccncc2)cc1C,test_scaffolds
Cc1ccc(C)c(C(O)CNCc2ccncc2)c1,test_scaffolds
Cc1ccc(C(O)CNCc2ccncc2)c(C)c1,test_scaffolds
N#CC(NC(=O)Cc1cccs1)c1ccncc1,test_scaffolds
CC(=O)N1CCCC1C(=O)c1ccc2c(c1)CCC2,test_scaffolds
N#CCCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCOc1cccc(C(C#N)N(C)C(=O)C2CC2)c1,test_scaffolds
CCOc1ccc(C(C#N)N(C)C(=O)C2CC2)cc1,test_scaffolds
N#Cc1ccccc1NC(=O)C1CCCCC1CO,test_scaffolds
N#Cc1cccc(NC(=O)C2CCCCC2CO)c1,test_scaffolds
N#Cc1ccc(NC(=O)C2CCCCC2CO)cc1,test_scaffolds
COc1ccc(CC(=O)n2ccnc2)cc1C(C)C,test_scaffolds
COc1ccc(C(C)C)cc1CC(=O)n1ccnc1,test_scaffolds
c1ccc(NCCc2nc3c(s2)CCCC3)cc1,test_scaffolds
Cc1ccccc1NCc1nc2c(s1)CCCC2,test_scaffolds
N#Cc1cccn(CCc2ccc(Cl)cc2)c1=O,test_scaffolds
N#Cc1cccn(CCc2cccc(Cl)c2)c1=O,test_scaffolds
OCC1COC(c2cccc(Br)c2)O1,test_scaffolds
OCC1COC(c2ccc(Br)cc2)O1,test_scaffolds
COC(=O)CCC(=O)Oc1ccc2ncccc2c1,test_scaffolds
COC(=O)CCC(=O)Oc1cccc2cccnc12,test_scaffolds
COc1ccc(C(C#N)NC(=O)C2CC2)cc1OC,test_scaffolds
COc1ccc(OC)c(C(C#N)NC(=O)C2CC2)c1,test_scaffolds
COc1ccc(C(C#N)NC(=O)C2CC2)c(OC)c1,test_scaffolds
COc1ccc(CCC(=O)n2ccnc2)cc1OC,test_scaffolds
COc1ccc(OC)c(CCC(=O)n2ccnc2)c1,test_scaffolds
COc1ccc(CCC(=O)n2ccnc2)c(OC)c1,test_scaffolds
O=C(c1cccc(C2OCCO2)c1)c1cccs1,test_scaffolds
Cc1cc(C(O)CNCc2ccncc2)ccc1F,test_scaffolds
Cc1cc(C)c(-c2csc(CC(N)=O)n2)c(C)c1,test_scaffolds
COc1ccc(C(C#N)C(=O)C2CCCC2)cc1F,test_scaffolds
COc1ccc(F)cc1C(C#N)C(=O)C1CCCC1,test_scaffolds
CCc1ccc(C(=O)CNC(=O)C2CCCO2)cc1,test_scaffolds
Cc1ccc(C(=O)CNC(=O)C2CCCO2)cc1C,test_scaffolds
Cc1ccc(C)c(C(=O)CNC(=O)C2CCCO2)c1,test_scaffolds
Cc1ccc(C(=O)CNC(=O)C2CCCO2)c(C)c1,test_scaffolds
Cc1ccccc1C(=O)NCC(O)c1cccs1,test_scaffolds
Cc1cccc(C(=O)NCC(O)c2cccs2)c1,test_scaffolds
Cc1ccc(C(=O)NCC(O)c2cccs2)cc1,test_scaffolds
COC(=O)CC(C)c1nc(-c2ccccc2)cs1,test_scaffolds
COC(=O)C(C)Cc1nc(-c2ccccc2)cs1,test_scaffolds
COC(=O)CCc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
CCOc1ccc(-c2ccc(C(=O)CN)s2)cc1,test_scaffolds
Cc1ccc(NC(=O)C2CCCCC2CO)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)C2CCCCC2CO)c1,test_scaffolds
Cc1ccc(NC(=O)C2CCCCC2CO)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)C2CCCCC2CO)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)C1CCCCC1CO,test_scaffolds
Cc1cccc(NC(=O)C2CCCCC2CO)c1C,test_scaffolds
CCc1ccccc1NC(=O)C1CCCCC1CO,test_scaffolds
CCN(C(=O)C1CCCCC1CO)c1ccccc1,test_scaffolds
CN1CCN(C(=O)CCCc2cccc(N)c2)CC1,test_scaffolds
CCc1ccc(-c2csc(C(C)CCO)n2)cc1,test_scaffolds
CCc1ccc(-c2csc(CC(C)CO)n2)cc1,test_scaffolds
Cc1ccc(-c2csc(C(C)CCO)n2)cc1C,test_scaffolds
Cc1ccc(-c2csc(CC(C)CO)n2)cc1C,test_scaffolds
Cc1ccc(C)c(-c2csc(C(C)CCO)n2)c1,test_scaffolds
Cc1ccc(C)c(-c2csc(CC(C)CO)n2)c1,test_scaffolds
Cc1ccc(-c2csc(C(C)CCO)n2)c(C)c1,test_scaffolds
Cc1ccc(-c2csc(CC(C)CO)n2)c(C)c1,test_scaffolds
CC(C)Cc1ccc(-c2csc(CCO)n2)cc1,test_scaffolds
CCCc1ccc(-c2csc(CCCO)n2)cc1,test_scaffolds
Cc1cc(C)c(-c2csc(CCCO)n2)c(C)c1,test_scaffolds
Cc1cc(C)c(C)c(-c2csc(CCO)n2)c1C,test_scaffolds
COc1ccc(-c2csc(CC(N)=O)n2)cc1C,test_scaffolds
COc1ccc(C)cc1-c1csc(CC(N)=O)n1,test_scaffolds
Fc1ccccc1NCc1nc2c(s1)CCCC2,test_scaffolds
Fc1ccc(NCc2nc3c(s2)CCCC3)cc1,test_scaffolds
Fc1cccc(NCc2nc3c(s2)CCCC3)c1,test_scaffolds
CN1CCN(C(=O)CCC(O)c2ccccc2)CC1,test_scaffolds
CC(=O)N1CCN(CCC(O)c2ccccc2)CC1,test_scaffolds
CN(C(=O)C1CCCCC1)C(C#N)c1cccs1,test_scaffolds
COc1ccc(C(=O)CNC(=O)C2CCCO2)cc1,test_scaffolds
COc1ccccc1C(=O)CNC(=O)C1CCCO1,test_scaffolds
COc1cccc(C(=O)CNC(=O)C2CCCO2)c1,test_scaffolds
CC(=O)c1ccc(F)c(NC(=O)C2CCCCC2)c1,test_scaffolds
CCc1ccc(C(O)CNC(=O)C2CCCO2)cc1,test_scaffolds
Cc1ccc(C(O)CNC(=O)C2CCCO2)cc1C,test_scaffolds
Cc1ccc(C)c(C(O)CNC(=O)C2CCCO2)c1,test_scaffolds
Cc1ccc(C(O)CNC(=O)C2CCCO2)c(C)c1,test_scaffolds
COc1ccccc1NC(=O)C1CCCCC1CO,test_scaffolds
COc1cccc(NC(=O)C2CCCCC2CO)c1,test_scaffolds
COc1ccc(NC(=O)C2CCCCC2CO)cc1,test_scaffolds
COc1ccc(-c2csc(C(C)CCO)n2)cc1,test_scaffolds
COc1ccc(-c2csc(CC(C)CO)n2)cc1,test_scaffolds
COc1ccc(-c2csc(CCCO)n2)cc1C,test_scaffolds
COc1ccc(C)cc1-c1csc(CCCO)n1,test_scaffolds
COc1ccccc1-c1csc(C(C)CCO)n1,test_scaffolds
COc1ccccc1-c1csc(CC(C)CO)n1,test_scaffolds
COc1cccc(-c2csc(C(C)CCO)n2)c1,test_scaffolds
COc1cccc(-c2csc(CC(C)CO)n2)c1,test_scaffolds
COc1ccc(-c2csc(CO)n2)cc1C(C)C,test_scaffolds
COc1ccc(C(C)C)cc1-c1csc(CO)n1,test_scaffolds
COc1cc(C)c(C)cc1-c1csc(CCO)n1,test_scaffolds
COc1cc(C)c(-c2csc(CCO)n2)cc1C,test_scaffolds
CCOc1cc(C)c(-c2csc(CO)n2)cc1C,test_scaffolds
CCOc1ccc(-c2csc(CCCO)n2)cc1,test_scaffolds
COC(=O)C(C)Sc1nnnn1C1CCCC1,test_scaffolds
Cc1ccccc1C(C#N)NC(=O)Cc1ccccc1,test_scaffolds
Cc1cccc(C(C#N)NC(=O)Cc2ccccc2)c1,test_scaffolds
Cc1ccc(C(C#N)NC(=O)Cc2ccccc2)cc1,test_scaffolds
CN(C(=O)Cc1ccccc1)C(C#N)c1ccccc1,test_scaffolds
Cc1ccccc1-c1c(C)cn(C2CC2)c(=O)c1C#N,test_scaffolds
Cc1cccc(-c2c(C)cn(C3CC3)c(=O)c2C#N)c1,test_scaffolds
Cc1ccc(-c2c(C)cn(C3CC3)c(=O)c2C#N)cc1,test_scaffolds
CCc1ccc(-c2ccn(C3CC3)c(=O)c2C#N)cc1,test_scaffolds
Cc1ccc(-c2cc(C)n(C3CC3)c(=O)c2C#N)cc1,test_scaffolds
COc1ccc(OCCNCc2nccs2)cc1,test_scaffolds
CC(C)(C)c1ccc(C2(CCCO)OCCO2)cc1,test_scaffolds
CC(C)Cc1ccc(C2(CCCO)OCCO2)cc1,test_scaffolds
Cc1cc(C)c(C)c(C2(CCCO)OCCO2)c1C,test_scaffolds
O=C(Cc1cccc(Br)c1)n1ccnc1,test_scaffolds
O=C(Cc1ccc(Br)cc1)n1ccnc1,test_scaffolds
Cc1cc(C(=O)CNC(=O)C2CCCO2)ccc1F,test_scaffolds
O=C(NCC(O)c1cccs1)c1ccccc1F,test_scaffolds
O=C(NCC(O)c1cccs1)c1cccc(F)c1,test_scaffolds
O=C(NCC(O)c1cccs1)c1ccc(F)cc1,test_scaffolds
COC(=O)CCc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
COc1ccc(C(O)CNC(=O)C2CCCO2)cc1,test_scaffolds
COc1ccccc1C(O)CNC(=O)C1CCCO1,test_scaffolds
COc1cccc(C(O)CNC(=O)C2CCCO2)c1,test_scaffolds
N#CC(Cc1ccccn1)C(=O)NCc1ccccc1,test_scaffolds
CN(C(=O)C(C#N)Cc1ccncc1)c1ccccc1,test_scaffolds
N#Cc1c(N)nc2c(c1-c1ccc(O)cc1)CCCC2,test_scaffolds
N#Cc1c(N)nc2c(c1-c1cccc(O)c1)CCCC2,test_scaffolds
COc1ccc(-c2csc(CCO)n2)c(OC)c1,test_scaffolds
Cc1cc(-c2csc(C(C)CCO)n2)ccc1F,test_scaffolds
Cc1cc(-c2csc(CC(C)CO)n2)ccc1F,test_scaffolds
COc1ccccc1-c1ccn(C2CC2)c(=O)c1C#N,test_scaffolds
COc1cccc(-c2ccn(C3CC3)c(=O)c2C#N)c1,test_scaffolds
COc1ccc(-c2ccn(C3CC3)c(=O)c2C#N)cc1,test_scaffolds
Cc1cn(C2CC2)c(=O)c(C#N)c1-c1ccc(O)cc1,test_scaffolds
Cc1cn(C2CC2)c(=O)c(C#N)c1-c1cccc(O)c1,test_scaffolds
COc1cc(C)c(C)cc1C1(CCCO)OCCO1,test_scaffolds
COc1cc(C)c(C2(CCCO)OCCO2)cc1C,test_scaffolds
CN(C)c1nc(-c2ccc3c(c2)OCO3)ccc1C#N,test_scaffolds
CNc1nc(-c2ccc3c(c2)OCO3)c(C)cc1C#N,test_scaffolds
Cc1cc(C(O)CNC(=O)C2CCCO2)ccc1F,test_scaffolds
COc1ccc(-c2csc(CCCO)n2)cc1F,test_scaffolds
COc1ccc(F)cc1-c1csc(CCCO)n1,test_scaffolds
Cc1ccccc1NCC(O)c1ccc2c(c1)CCC2,test_scaffolds
Cc1cccc(NCC(O)c2ccc3c(c2)CCC3)c1,test_scaffolds
Cc1ccc(NCC(O)c2ccc3c(c2)CCC3)cc1,test_scaffolds
CN(CC(O)c1ccc2c(c1)CCC2)c1ccccc1,test_scaffolds
O=C(CCCC(O)c1cccs1)NC1CCCC1,test_scaffolds
O=C(CNC(=O)C1CCCO1)c1ccc(Cl)cc1,test_scaffolds
O=C(Nc1ccccc1Cl)C1CCCCC1CO,test_scaffolds
O=C(Nc1cccc(Cl)c1)C1CCCCC1CO,test_scaffolds
O=C(Nc1ccc(Cl)cc1)C1CCCCC1CO,test_scaffolds
CC(CCO)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CC(CO)Cc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
Cc1ccn(-c2ccc3c(c2)OCCO3)c(=O)c1C#N,test_scaffolds
Cc1ccc(C#N)c(=O)n1-c1ccc2c(c1)OCCO2,test_scaffolds
N#CC(NC(=O)Cc1ccccc1)c1ccccc1F,test_scaffolds
N#CC(NC(=O)Cc1ccccc1)c1ccc(F)cc1,test_scaffolds
Cc1cn(C2CC2)c(=O)c(C#N)c1-c1ccccc1F,test_scaffolds
Cc1cn(C2CC2)c(=O)c(C#N)c1-c1ccc(F)cc1,test_scaffolds
Cc1cc(-c2ccc(F)cc2)c(C#N)c(=O)n1C1CC1,test_scaffolds
COc1ccc(C2(CCCO)OCCO2)cc1OC,test_scaffolds
COc1ccc(OC)c(C2(CCCO)OCCO2)c1,test_scaffolds
COc1ccc(C2(CCCO)OCCO2)c(OC)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCc2ccncc2)c1,test_scaffolds
COc1ccccc1CCn1ccc(C)c(C#N)c1=O,test_scaffolds
COc1ccccc1CCn1c(C)ccc(C#N)c1=O,test_scaffolds
COc1cccc(CCn2ccc(C)c(C#N)c2=O)c1,test_scaffolds
COc1cccc(CCn2c(C)ccc(C#N)c2=O)c1,test_scaffolds
COc1ccc(CCn2ccc(C)c(C#N)c2=O)cc1,test_scaffolds
COc1ccc(CCn2c(C)ccc(C#N)c2=O)cc1,test_scaffolds
Cc1ccccc1NC(=O)CCCc1cccc(N)c1,test_scaffolds
Cc1cccc(NC(=O)CCCc2cccc(N)c2)c1,test_scaffolds
Cc1ccc(NC(=O)CCCc2cccc(N)c2)cc1,test_scaffolds
CN(C(=O)CCCc1cccc(N)c1)c1ccccc1,test_scaffolds
O=C(CNC(=O)C1CCCO1)c1cc(F)ccc1F,test_scaffolds
O=C(CNC(=O)C1CCCO1)c1ccc(F)c(F)c1,test_scaffolds
COc1ccc(-c2cc(C)nc(N)c2C#N)c(OC)c1,test_scaffolds
CC(CCO)c1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
CC(CO)Cc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
CC(CCO)c1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
CC(CO)Cc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
Cc1ccccc1NC(=O)CCC(O)c1ccccc1,test_scaffolds
Cc1cccc(NC(=O)CCC(O)c2ccccc2)c1,test_scaffolds
Cc1ccc(NC(=O)CCC(O)c2ccccc2)cc1,test_scaffolds
CN(C(=O)CCC(O)c1ccccc1)c1ccccc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccccc2)cc1,test_scaffolds
O=C(NCC(O)c1ccc(Cl)cc1)C1CCCO1,test_scaffolds
COc1ccc(-c2csc(CCO)n2)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1-c1csc(CCO)n1,test_scaffolds
OCc1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
COc1cc(C2OCC(CO)O2)cc(OC)c1OC,test_scaffolds
Cc1cn(CCc2ccccc2F)c(=O)c(C#N)c1C,test_scaffolds
Cc1cc(C)n(CCc2ccccc2F)c(=O)c1C#N,test_scaffolds
Cc1cn(CCc2ccc(F)cc2)c(=O)c(C#N)c1C,test_scaffolds
Cc1cc(C)n(CCc2ccc(F)cc2)c(=O)c1C#N,test_scaffolds
CC(=O)c1cccc(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)C2(C#N)CCCCC2)cc1,test_scaffolds
Nc1cccc(C(O)CCC(=O)Nc2ccccc2)c1,test_scaffolds
Cc1cc(C)n(C(=O)COc2ccc3c(c2)CCC3)n1,test_scaffolds
O=C(CCCOc1ccc2c(c1)CCC2)n1ccnc1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(C2CCCC2O)CC1,test_scaffolds
CCCc1ccc(C(O)CNCc2ccncc2)cc1,test_scaffolds
Cc1cc(C)c(C(O)CNCc2ccncc2)c(C)c1,test_scaffolds
N#Cc1c(-c2ccccc2Cl)ccn(C2CC2)c1=O,test_scaffolds
N#Cc1c(-c2cccc(Cl)c2)ccn(C2CC2)c1=O,test_scaffolds
N#Cc1c(-c2ccc(Cl)cc2)ccn(C2CC2)c1=O,test_scaffolds
Cc1nnc(CSc2nnc(-c3ccc(OC(F)F)cc3)o2)o1,test_scaffolds
Brc1csc(CSc2nncs2)c1,test_scaffolds
Cn1cc(SCc2cc(Br)cs2)cn1,test_scaffolds
COc1ccc(C2CCC(=O)O2)cc1Br,test_scaffolds
COc1ccc(Br)cc1C1CCC(=O)O1,test_scaffolds
O=C(NCC(O)c1cc(F)ccc1F)C1CCCO1,test_scaffolds
O=C(NCC(O)c1ccc(F)c(F)c1)C1CCCO1,test_scaffolds
OC(CNc1ccccc1F)c1ccc2c(c1)CCC2,test_scaffolds
OC(CNc1ccc(F)cc1)c1ccc2c(c1)CCC2,test_scaffolds
OC(CNc1cccc(F)c1)c1ccc2c(c1)CCC2,test_scaffolds
CN(C(=O)Cc1cccs1)C(C#N)c1ccncc1,test_scaffolds
CCC(=O)N1CCCC1C(=O)c1ccc2c(c1)CCC2,test_scaffolds
CC(CC#N)C(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CC(C#N)CC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1cc(C)n(C(=O)CCc2ccc3c(c2)OCO3)n1,test_scaffolds
Nc1cccc(CCCC(=O)Nc2ccccc2F)c1,test_scaffolds
Nc1cccc(CCCC(=O)Nc2ccc(F)cc2)c1,test_scaffolds
Nc1cccc(CCCC(=O)Nc2cccc(F)c2)c1,test_scaffolds
N#CC(NC(=O)COc1ccccc1)c1cccs1,test_scaffolds
COc1ccc(C(O)CNCc2ccncc2)cc1C,test_scaffolds
Cc1cccc(C)c1NCc1nc2c(s1)CCCC2,test_scaffolds
COc1ccc(C2(CCCO)OCCO2)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1C1(CCCO)OCCO1,test_scaffolds
Cc1ccn(CCc2ccc(Cl)cc2)c(=O)c1C#N,test_scaffolds
Cc1ccc(C#N)c(=O)n1CCc1ccc(Cl)cc1,test_scaffolds
Cc1ccn(CCc2cccc(Cl)c2)c(=O)c1C#N,test_scaffolds
Cc1ccc(C#N)c(=O)n1CCc1cccc(Cl)c1,test_scaffolds
CCOc1ccc(C2OCCO2)cc1Br,test_scaffolds
Cc1cc(-c2cccc(Br)c2)c(C#N)cn1,test_scaffolds
Cc1cc(-c2ccc(Br)cc2)c(C#N)cn1,test_scaffolds
COC(=O)CCCC(=O)Oc1ccc2ncccc2c1,test_scaffolds
COC(=O)CCCC(=O)Oc1cccc2cccnc12,test_scaffolds
O=C(CCC(O)c1ccccc1)Nc1ccccc1F,test_scaffolds
O=C(CCC(O)c1ccccc1)Nc1ccc(F)cc1,test_scaffolds
O=C(CCC(O)c1ccccc1)Nc1cccc(F)c1,test_scaffolds
O=C(CCC(O)c1ccc(F)cc1)Nc1ccccc1,test_scaffolds
COc1ccc(OC)c(C(C#N)C(=O)C2CCCC2)c1,test_scaffolds
COc1ccc(C(C#N)C(=O)C2CCCC2)c(OC)c1,test_scaffolds
COc1ccc(C(C#N)N(C)C(=O)C2CC2)cc1OC,test_scaffolds
COc1ccc(OC)c(C(C#N)N(C)C(=O)C2CC2)c1,test_scaffolds
COc1ccc(C(C#N)N(C)C(=O)C2CC2)c(OC)c1,test_scaffolds
Nc1cccc(C(=O)CCC(=O)NC2CCCCC2)c1,test_scaffolds
Nc1ccc(C(=O)CCC(=O)NC2CCCCC2)cc1,test_scaffolds
CC(C)Cc1ccc(-c2csc(CC(N)=O)n2)cc1,test_scaffolds
CCC(C)c1ccc(-c2csc(CC(N)=O)n2)cc1,test_scaffolds
Cc1cc(C)c(C)c(-c2csc(CC(N)=O)n2)c1C,test_scaffolds
COc1ccccc1NCc1nc2c(s1)CCCC2,test_scaffolds
COc1cccc(NCc2nc3c(s2)CCCC3)c1,test_scaffolds
COc1ccc(F)cc1C(C#N)C(=O)C1CCCCC1,test_scaffolds
COc1ccc(C(C)=O)cc1NC(=O)C1CCCCC1,test_scaffolds
CC(C)c1ccc(C(=O)CNC(=O)C2CCCO2)cc1,test_scaffolds
CCCc1ccc(C(=O)CNC(=O)C2CCCO2)cc1,test_scaffolds
Cc1cc(C)c(C(=O)CNC(=O)C2CCCO2)c(C)c1,test_scaffolds
O=C(NCC(O)c1ccc2c(c1)CCC2)C1CCCO1,test_scaffolds
CC(=O)c1cccc(NC(=O)C2CCCCC2CO)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)C2CCCCC2CO)cc1,test_scaffolds
NC(=O)CCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1ccc(C(=O)NCC(O)c2cccs2)cc1C,test_scaffolds
COC(=O)CC(C)c1nc(-c2ccc(C)cc2)cs1,test_scaffolds
CCc1ccc(-c2csc(CCC(=O)OC)n2)cc1,test_scaffolds
COC(=O)CCc1nc(-c2ccc(C)c(C)c2)cs1,test_scaffolds
COC(=O)CCc1nc(-c2cc(C)ccc2C)cs1,test_scaffolds
COC(=O)CCc1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
CC(C)Oc1ccc(-c2ccc(C(=O)CN)s2)cc1,test_scaffolds
OCCc1csc(COc2ccc3c(c2)CCC3)n1,test_scaffolds
Cc1nc(COc2ccc3c(c2)CCC3)sc1CO,test_scaffolds
CCc1cccc(C)c1NC(=O)C1CCCCC1CO,test_scaffolds
Cc1cc(C)c(NC(=O)C2CCCCC2CO)c(C)c1,test_scaffolds
CCN1CCN(C(=O)CCCc2cccc(N)c2)CC1,test_scaffolds
CC(C)Cc1ccc(-c2csc(CCCO)n2)cc1,test_scaffolds
COc1cc(CC(=O)n2ccnc2)cc(OC)c1OC,test_scaffolds
COc1ccc(C(O)CNCc2ccncc2)cc1F,test_scaffolds
COc1ccc(F)cc1C(O)CNCc1ccncc1,test_scaffolds
COc1cc(C)c(C)cc1-c1csc(CC(N)=O)n1,test_scaffolds
COc1cc(C)c(-c2csc(CC(N)=O)n2)cc1C,test_scaffolds
CCN1CCN(C(=O)CCC(O)c2ccccc2)CC1,test_scaffolds
Cc1ccc(C(O)CCC(=O)N2CCN(C)CC2)cc1,test_scaffolds
CC(=O)N1CCN(CCC(O)c2ccc(C)cc2)CC1,test_scaffolds
CC(O)CCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
COc1ccc(C(=O)CNC(=O)C2CCCO2)cc1C,test_scaffolds
COc1ccc(C)cc1C(=O)CNC(=O)C1CCCO1,test_scaffolds
CCOc1ccc(C(=O)CNC(=O)C2CCCO2)cc1,test_scaffolds
O=C(NCC(O)c1ccc2c(c1)OCCCO2)C1CC1,test_scaffolds
O=C(CCC(O)c1ccc2c(c1)OCO2)N1CCCC1,test_scaffolds
N#CC(Cc1cccnc1)C(=O)N1CCc2ccccc21,test_scaffolds
COc1ccccc1C(=O)NCC(O)c1cccs1,test_scaffolds
COc1cccc(C(=O)NCC(O)c2cccs2)c1,test_scaffolds
COc1ccc(C(=O)NCC(O)c2cccs2)cc1,test_scaffolds
COC(=O)CCc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COC(=O)CCc1nc(-c2ccccc2OC)cs1,test_scaffolds
COC(=O)CCc1nc(-c2cccc(OC)c2)cs1,test_scaffolds
COc1ccc(-c2ccc(C(=O)CN)s2)cc1OC,test_scaffolds
CC(C)c1ccc(C(O)CNC(=O)C2CCCO2)cc1,test_scaffolds
CCCc1ccc(C(O)CNC(=O)C2CCCO2)cc1,test_scaffolds
Cc1cc(C)c(C(O)CNC(=O)C2CCCO2)c(C)c1,test_scaffolds
CCOc1ccccc1NC(=O)C1CCCCC1CO,test_scaffolds
CCOc1ccc(NC(=O)C2CCCCC2CO)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)C1CCCCC1CO,test_scaffolds
O=C(CCCC(O)c1ccccc1)NCC1CCCO1,test_scaffolds
CN1CCN(C(=O)CCC(O)c2cccc(N)c2)CC1,test_scaffolds
Oc1ccc(O)c(C2=C(N3CCOCC3)CCCC2)c1,test_scaffolds
COc1ccc(-c2csc(C(C)CCO)n2)cc1C,test_scaffolds
COc1ccc(-c2csc(CC(C)CO)n2)cc1C,test_scaffolds
COc1ccc(C)cc1-c1csc(C(C)CCO)n1,test_scaffolds
COc1ccc(C)cc1-c1csc(CC(C)CO)n1,test_scaffolds
COc1ccc(-c2csc(CO)n2)cc1C(C)(C)C,test_scaffolds
COc1ccc(C(C)(C)C)cc1-c1csc(CO)n1,test_scaffolds
COc1ccc(-c2csc(CCO)n2)cc1C(C)C,test_scaffolds
COc1ccc(C(C)C)cc1-c1csc(CCO)n1,test_scaffolds
COc1cc(C)c(C)cc1-c1csc(CCCO)n1,test_scaffolds
COc1cc(C)c(-c2csc(CCCO)n2)cc1C,test_scaffolds
CCOc1cc(C)c(-c2csc(CCO)n2)cc1C,test_scaffolds
CCOc1ccc(-c2csc(C(C)CCO)n2)cc1,test_scaffolds
CCOc1ccc(-c2csc(CC(C)CO)n2)cc1,test_scaffolds
COc1ccc(-c2csc(CC(N)=O)n2)cc1OC,test_scaffolds
O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)N1CCCC1,test_scaffolds
CCc1ccc(C(C#N)NC(=O)Cc2ccccc2)cc1,test_scaffolds
Cc1ccccc1C(C#N)N(C)C(=O)Cc1ccccc1,test_scaffolds
Cc1cccc(C(C#N)N(C)C(=O)Cc2ccccc2)c1,test_scaffolds
Cc1ccc(C(C#N)N(C)C(=O)Cc2ccccc2)cc1,test_scaffolds
N#Cc1ccccc1NCC(O)c1ccc2c(c1)CCC2,test_scaffolds
N#Cc1cccc(NCC(O)c2ccc3c(c2)CCC3)c1,test_scaffolds
N#Cc1ccc(NCC(O)c2ccc3c(c2)CCC3)cc1,test_scaffolds
CC1CCCCN1C(=O)COc1ccc(F)cc1Cl,test_scaffolds
Cc1ccc(C)c(OCC(=O)N2CCCCC2C)c1,test_scaffolds
Cc1ccc(-c2cc(C)n(C3CC3)c(=O)c2C#N)cc1C,test_scaffolds
Cc1ccc(OCC(=O)N2CCCCC2C)cc1C,test_scaffolds
Cc1ccc(C)c(-c2cc(C)n(C3CC3)c(=O)c2C#N)c1,test_scaffolds
Cc1ccc(-c2cc(C)n(C3CC3)c(=O)c2C#N)c(C)c1,test_scaffolds
CCc1ccccc1OCC(=O)N1CCCCC1C,test_scaffolds
COc1ccc(OCCNCc2nc(C)cs2)cc1,test_scaffolds
CCc1ccccc1OCC(=O)Nc1nnc(CC(C)C)s1,test_scaffolds
O=C(COc1nncc2ccccc12)NCc1cccs1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)N2CCCCC2C)cc1,test_scaffolds
O=C(CCCOc1cccc(Cl)c1Cl)N1CCOCC1,test_scaffolds
O=C1c2ccccc2S(=O)(=O)N1Cc1cn2ccccc2n1,test_scaffolds
COc1cccc(OCC(=O)N2CCCCC2C)c1,test_scaffolds
CCc1ccc(OCC(=O)N2CCCCC2C)cc1,test_scaffolds
CCOc1ccccc1OCC(=O)N1CCCCC1C,test_scaffolds
CCOc1ccccc1OCCCC(=O)N1CCOCC1,test_scaffolds
N#CC(NC(=O)C1CC1)c1cccc(Br)c1,test_scaffolds
N#CC(NC(=O)C1CC1)c1ccc(Br)cc1,test_scaffolds
O=C(CCc1cccc(Br)c1)n1ccnc1,test_scaffolds
O=C(CCc1ccc(Br)cc1)n1ccnc1,test_scaffolds
OCCc1csc(COc2ccc3c(c2)OCO3)n1,test_scaffolds
Cc1nc(COc2ccc3c(c2)OCO3)sc1CO,test_scaffolds
COC(=O)CC(C)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
COC(=O)C(C)Cc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
COC(=O)CCc1nc(-c2ccc(F)c(C)c2)cs1,test_scaffolds
COc1ccc(C(O)CNC(=O)C2CCCO2)cc1C,test_scaffolds
COc1ccc(C)cc1C(O)CNC(=O)C1CCCO1,test_scaffolds
CCOc1ccc(C(O)CNC(=O)C2CCCO2)cc1,test_scaffolds
CCOc1ccc(OCC(=O)N2CCCCC2C)cc1,test_scaffolds
CN(Cc1ccccc1)C(=O)C(C#N)Cc1ccccn1,test_scaffolds
Cc1cc(C)cc(NC(=O)C(C#N)Cc2ccncc2)c1,test_scaffolds
CN(C)c1ccc(-c2ccn(C3CC3)c(=O)c2C#N)cc1,test_scaffolds
N#Cc1ccccc1NC(=O)CCCc1cccc(N)c1,test_scaffolds
N#Cc1cccc(NC(=O)CCCc2cccc(N)c2)c1,test_scaffolds
N#Cc1ccc(NC(=O)CCCc2cccc(N)c2)cc1,test_scaffolds
O=C(c1cccs1)C1CCCN1C(=O)C1CCCO1,test_scaffolds
COc1ccc(-c2csc(CCCO)n2)cc1OC,test_scaffolds
COc1ccc(OC)c(-c2csc(CCCO)n2)c1,test_scaffolds
COc1ccc(-c2csc(CCCO)n2)c(OC)c1,test_scaffolds
N#Cc1c(-c2ccc3c(c2)OCO3)ccn(C2CC2)c1=O,test_scaffolds
O=C(CNC(=O)c1cccnc1)c1ccc2c(c1)CCC2,test_scaffolds
COc1ccccc1C(C#N)NC(=O)Cc1ccccc1,test_scaffolds
COc1cccc(C(C#N)NC(=O)Cc2ccccc2)c1,test_scaffolds
COc1ccc(C(C#N)NC(=O)Cc2ccccc2)cc1,test_scaffolds
CC1CCCCN1C(=O)COc1ccc(F)cc1Br,test_scaffolds
COc1ccccc1-c1c(C)cn(C2CC2)c(=O)c1C#N,test_scaffolds
COc1cccc(-c2c(C)cn(C3CC3)c(=O)c2C#N)c1,test_scaffolds
COc1ccc(-c2c(C)cn(C3CC3)c(=O)c2C#N)cc1,test_scaffolds
CCOc1ccccc1-c1ccn(C2CC2)c(=O)c1C#N,test_scaffolds
CCOc1cccc(-c2ccn(C3CC3)c(=O)c2C#N)c1,test_scaffolds
CCOc1ccc(-c2ccn(C3CC3)c(=O)c2C#N)cc1,test_scaffolds
CC1CCCCN1C(=O)COc1ccc(Br)cc1F,test_scaffolds
N#Cc1ccccc1NC(=O)CCC(O)c1ccccc1,test_scaffolds
N#Cc1cccc(NC(=O)CCC(O)c2ccccc2)c1,test_scaffolds
N#Cc1ccc(NC(=O)CCC(O)c2ccccc2)cc1,test_scaffolds
CC=Cc1ccc(OCC(=O)N2CCCCC2C)c(OC)c1,test_scaffolds
COc1ccc(-c2cc(C)n(C3CC3)c(=O)c2C#N)cc1,test_scaffolds
COc1ccccc1-c1cc(C)n(C2CC2)c(=O)c1C#N,test_scaffolds
COc1cccc(-c2cc(C)n(C3CC3)c(=O)c2C#N)c1,test_scaffolds
Fc1ccc(NCc2nc3c(s2)CCCC3)c(F)c1,test_scaffolds
CN1CCN(C(=O)CCC(O)c2ccc(F)cc2)CC1,test_scaffolds
CC(=O)N1CCN(CCC(O)c2ccc(F)cc2)CC1,test_scaffolds
COc1ccc(C2(CCCO)OCCO2)cc1C(C)C,test_scaffolds
COc1ccc(C(C)C)cc1C1(CCCO)OCCO1,test_scaffolds
CCOc1cc(C)c(C2(CCCO)OCCO2)cc1C,test_scaffolds
COc1ccc(C(=O)CNC(=O)C2CCCO2)cc1F,test_scaffolds
COc1ccc(F)cc1C(=O)CNC(=O)C1CCCO1,test_scaffolds
O=C(CCc1ccco1)N1c2ccccc2C(=O)C12CC2,test_scaffolds
CCCNc1nc(-c2ccc3c(c2)OCO3)ccc1C#N,test_scaffolds
CC(C)Nc1nc(-c2ccc3c(c2)OCO3)ccc1C#N,test_scaffolds
Cc1cc(C#N)c(N(C)C)nc1-c1ccc2c(c1)OCO2,test_scaffolds
O=C(CCCOc1ccc2ncccc2c1)n1ccnc1,test_scaffolds
O=C(CCCOc1cccc2cccnc12)n1ccnc1,test_scaffolds
COc1ccc(-c2csc(C(C)CCO)n2)cc1F,test_scaffolds
COc1ccc(-c2csc(CC(C)CO)n2)cc1F,test_scaffolds
COc1ccc(F)cc1-c1csc(C(C)CCO)n1,test_scaffolds
COc1ccc(F)cc1-c1csc(CC(C)CO)n1,test_scaffolds
O=C(NCC(O)c1ccc2c(c1)CCC2)c1ccccc1,test_scaffolds
Cc1cccc(C)c1NCC(O)c1ccc2c(c1)CCC2,test_scaffolds
O=C(NCC(O)c1cccs1)c1ccccc1Cl,test_scaffolds
O=C(NCC(O)c1cccs1)c1cccc(Cl)c1,test_scaffolds
O=C(NCC(O)c1cccs1)c1ccc(Cl)cc1,test_scaffolds
COC(=O)CCc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
COc1cc(-c2ccn(C3CC3)c(=O)c2C#N)ccc1O,test_scaffolds
COc1ccc(-c2ccn(C3CC3)c(=O)c2C#N)cc1O,test_scaffolds
Cc1cn(-c2ccc3c(c2)OCCO3)c(=O)c(C#N)c1C,test_scaffolds
Cc1cc(C)n(-c2ccc3c(c2)OCCO3)c(=O)c1C#N,test_scaffolds
Cc1ccccc1C(C#N)NC(=O)Cc1ccc(F)cc1,test_scaffolds
Cc1cccc(C(C#N)NC(=O)Cc2ccc(F)cc2)c1,test_scaffolds
Cc1ccc(C(C#N)NC(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
CN(C(=O)Cc1ccc(F)cc1)C(C#N)c1ccccc1,test_scaffolds
CN(C(=O)Cc1ccccc1)C(C#N)c1ccccc1F,test_scaffolds
CN(C(=O)Cc1ccccc1)C(C#N)c1ccc(F)cc1,test_scaffolds
Cc1cc(-c2cc(C)n(C3CC3)c(=O)c2C#N)ccc1F,test_scaffolds
CC(=O)c1ccc(C)c(NC(=O)CCc2ccncc2)c1,test_scaffolds
COc1ccccc1CCn1cc(C)c(C)c(C#N)c1=O,test_scaffolds
COc1ccccc1CCn1c(C)cc(C)c(C#N)c1=O,test_scaffolds
COc1cccc(CCn2cc(C)c(C)c(C#N)c2=O)c1,test_scaffolds
COc1cccc(CCn2c(C)cc(C)c(C#N)c2=O)c1,test_scaffolds
COc1ccc(CCn2cc(C)c(C)c(C#N)c2=O)cc1,test_scaffolds
COc1ccc(CCn2c(C)cc(C)c(C#N)c2=O)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CCCc1cccc(N)c1,test_scaffolds
CCN(C(=O)CCCc1cccc(N)c1)c1ccccc1,test_scaffolds
OC(CNCc1ccncc1)c1ccc2c(c1)CCCC2,test_scaffolds
COc1ccc(Cl)cc1-c1csc(CC(N)=O)n1,test_scaffolds
O=C(NCC(O)c1cccs1)c1ccc(F)c(F)c1,test_scaffolds
COC(=O)CCc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
COC(=O)CCc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
COc1ccc(C(O)CNC(=O)C2CCCO2)cc1F,test_scaffolds
COc1ccc(F)cc1C(O)CNC(=O)C1CCCO1,test_scaffolds
Cc1ccc(C(=O)C2CCCN2C(=O)c2ccco2)cc1,test_scaffolds
O=C(CNc1ccccc1)c1ccc2c(c1)OCCCO2,test_scaffolds
Nc1cccc(C(=O)CCC(=O)NCc2ccncc2)c1,test_scaffolds
Nc1ccc(C(=O)CCC(=O)NCc2ccncc2)cc1,test_scaffolds
Cc1ccc(NC(=O)CCC(O)c2ccccc2)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)CCC(O)c2ccccc2)c1,test_scaffolds
Cc1ccc(NC(=O)CCC(O)c2ccccc2)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)CCC(O)c2ccccc2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)CCC(O)c1ccccc1,test_scaffolds
Cc1cccc(NC(=O)CCC(O)c2ccccc2)c1C,test_scaffolds
CCc1ccccc1NC(=O)CCC(O)c1ccccc1,test_scaffolds
CCc1ccc(NC(=O)CCC(O)c2ccccc2)cc1,test_scaffolds
CCN(C(=O)CCC(O)c1ccccc1)c1ccccc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccccc2C)cc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2cccc(C)c2)cc1,test_scaffolds
Cc1ccc(NC(=O)CCC(O)c2ccc(C)cc2)cc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)N(C)c2ccccc2)cc1,test_scaffolds
CCc1ccc(C(O)CCC(=O)Nc2ccccc2)cc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccccc2)cc1C,test_scaffolds
Cc1ccc(C)c(C(O)CCC(=O)Nc2ccccc2)c1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccccc2)c(C)c1,test_scaffolds
COc1ccccc1NCC(O)c1ccc2c(c1)CCC2,test_scaffolds
COc1cccc(NCC(O)c2ccc3c(c2)CCC3)c1,test_scaffolds
COc1ccc(-c2csc(CCCO)n2)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1-c1csc(CCCO)n1,test_scaffolds
COc1cc(-c2cc(C)ncc2C#N)cc(OC)c1OC,test_scaffolds
COc1ccc(CCn2cccc(C#N)c2=O)cc1OC,test_scaffolds
COc1ccc(OC)c(CCn2cccc(C#N)c2=O)c1,test_scaffolds
Cc1ccccc1NC(=O)CCC(O)c1cccc(N)c1,test_scaffolds
Cc1cccc(NC(=O)CCC(O)c2cccc(N)c2)c1,test_scaffolds
Cc1ccc(NC(=O)CCC(O)c2cccc(N)c2)cc1,test_scaffolds
CN(C(=O)CCC(O)c1cccc(N)c1)c1ccccc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccccc2)cc1N,test_scaffolds
COc1ccccc1NC(=O)CCCc1cccc(N)c1,test_scaffolds
COc1cccc(NC(=O)CCCc2cccc(N)c2)c1,test_scaffolds
COc1ccc(NC(=O)CCCc2cccc(N)c2)cc1,test_scaffolds
COc1ccc(CCCC(=O)Nc2ccccc2)cc1N,test_scaffolds
Cc1cc(C)n(C(=O)C(C)Oc2ccc3c(c2)CCC3)n1,test_scaffolds
Cc1cc(-c2cccs2)c(C#N)c(=O)n1C1CCCC1,test_scaffolds
CCC(C)c1ccc(C(O)CNCc2ccncc2)cc1,test_scaffolds
Cc1cc(C)c(C)c(C(O)CNCc2ccncc2)c1C,test_scaffolds
N#CC(NC(=O)Cc1ccccc1)c1ccccc1Cl,test_scaffolds
N#CC(NC(=O)Cc1ccccc1)c1cccc(Cl)c1,test_scaffolds
Cc1cn(C2CC2)c(=O)c(C#N)c1-c1ccccc1Cl,test_scaffolds
Cc1cn(C2CC2)c(=O)c(C#N)c1-c1cccc(Cl)c1,test_scaffolds
Cc1cn(C2CC2)c(=O)c(C#N)c1-c1ccc(Cl)cc1,test_scaffolds
Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(=O)n1C1CC1,test_scaffolds
COc1ccc(C2(C)CCC(=O)O2)cc1Br,test_scaffolds
COc1ccc(Br)cc1C1(C)CCC(=O)O1,test_scaffolds
NCC(=O)c1ccc(-c2ccccc2C(F)(F)F)s1,test_scaffolds
NCC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)s1,test_scaffolds
NCC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1,test_scaffolds
COc1ccccc1NC(=O)CCC(O)c1ccccc1,test_scaffolds
COc1cccc(NC(=O)CCC(O)c2ccccc2)c1,test_scaffolds
COc1ccc(NC(=O)CCC(O)c2ccccc2)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2ccccc2)cc1,test_scaffolds
COc1ccccc1C(O)CCC(=O)Nc1ccccc1,test_scaffolds
COc1cccc(C(O)CCC(=O)Nc2ccccc2)c1,test_scaffolds
O=C(Cc1cccs1)Nc1ccc(C(=O)C2CC2)cc1,test_scaffolds
OCCc1csc(COc2cccc3ccccc23)n1,test_scaffolds
Cc1nc(COc2cccc3ccccc23)sc1CO,test_scaffolds
CCCC(=O)N1CCCC1C(=O)c1ccc2c(c1)CCC2,test_scaffolds
CC(C)C(=O)N1CCCC1C(=O)c1ccc2c(c1)CCC2,test_scaffolds
O=C(Nc1ccc(F)c(Cl)c1)C1CCCCC1CO,test_scaffolds
N#CC(NC(=O)Cc1ccc(F)cc1)c1ccccc1F,test_scaffolds
N#CC(NC(=O)Cc1ccc(F)cc1)c1ccc(F)cc1,test_scaffolds
Cc1cc(-c2cc(F)ccc2F)c(C#N)c(=O)n1C1CC1,test_scaffolds
Cc1cc(-c2ccc(F)c(F)c2)c(C#N)c(=O)n1C1CC1,test_scaffolds
CC(=O)c1ccc(F)c(NC(=O)CCc2ccncc2)c1,test_scaffolds
COC(=O)c1ccccc1NC(=O)C1(C#N)CCCCC1,test_scaffolds
COC(=O)c1cccc(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)C2(C#N)CCCCC2)cc1,test_scaffolds
N#CC(NC(=O)CCOc1ccccc1)c1cccs1,test_scaffolds
Cc1ccc(OCC(=O)NC(C#N)c2cccs2)cc1,test_scaffolds
CN(C(=O)COc1ccccc1)C(C#N)c1cccs1,test_scaffolds
COc1cc(C)c(C)cc1C(O)CNCc1ccncc1,test_scaffolds
COc1cc(C)c(C(O)CNCc2ccncc2)cc1C,test_scaffolds
Cc1cccc(C)c1NCCc1nc2c(s1)CCCC2,test_scaffolds
Cc1cc(C)c(NCc2nc3c(s2)CCCC3)c(C)c1,test_scaffolds
Cc1cc(C)n(CCc2ccc(Cl)cc2)c(=O)c1C#N,test_scaffolds
Cc1cc(C)n(CCc2cccc(Cl)c2)c(=O)c1C#N,test_scaffolds
OCCCC1(c2ccc(Br)cc2)OCCO1,test_scaffolds
O=C(c1ccc(F)cc1)C1CCCN1C(=O)c1ccco1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccccc2F)cc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2cccc(F)c2)cc1,test_scaffolds
Cc1ccccc1NC(=O)CCC(O)c1ccc(F)cc1,test_scaffolds
Cc1cccc(NC(=O)CCC(O)c2ccc(F)cc2)c1,test_scaffolds
Cc1ccc(NC(=O)CCC(O)c2ccc(F)cc2)cc1,test_scaffolds
CN(C(=O)CCC(O)c1ccc(F)cc1)c1ccccc1,test_scaffolds
Cc1cc(C(O)CCC(=O)Nc2ccccc2)ccc1F,test_scaffolds
COc1ccc(OC)c(C(C#N)C(=O)C2CCCCC2)c1,test_scaffolds
COc1ccc(C(C#N)C(=O)C2CCCCC2)c(OC)c1,test_scaffolds
O=C(CNS(=O)(=O)c1cccs1)c1cccs1,test_scaffolds
CC(=O)c1sc(COc2ccc3c(c2)CCC3)nc1C,test_scaffolds
O=C(CCC(O)c1ccc2c(c1)CCC2)NC1CCCC1,test_scaffolds
N#CC(Cc1ccc2c(c1)OCO2)C(=O)N1CCOCC1,test_scaffolds
N#Cc1cccn(-c2ccc(Oc3ccccc3)cc2)c1=O,test_scaffolds
Nc1cccc(C(O)CCC(=O)Nc2ccccc2F)c1,test_scaffolds
Nc1cccc(C(O)CCC(=O)Nc2ccc(F)cc2)c1,test_scaffolds
Nc1cccc(C(O)CCC(=O)Nc2cccc(F)c2)c1,test_scaffolds
Nc1cc(C(O)CCC(=O)Nc2ccccc2)ccc1F,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NC2CCCCC2)cc1N,test_scaffolds
Cc1ccc(C(C)(C)C)cc1-c1csc(CC(N)=O)n1,test_scaffolds
N#Cc1c(-c2c(F)cccc2Cl)ccn(C2CC2)c1=O,test_scaffolds
Nc1cccc(CCCC(=O)Nc2ccccc2Cl)c1,test_scaffolds
Nc1cccc(CCCC(=O)Nc2cccc(Cl)c2)c1,test_scaffolds
Nc1cccc(CCCC(=O)Nc2ccc(Cl)cc2)c1,test_scaffolds
O=C(CNC(=O)C1CCCC1)c1ccc2c(c1)OCCO2,test_scaffolds
N#CC(NC(=O)Cc1c[nH]c2ccccc12)c1ccccc1,test_scaffolds
Cc1cccc(S(=O)(=O)NCC(=O)c2ccccc2)c1,test_scaffolds
Cc1ccc(C(=O)CNS(=O)(=O)c2ccccc2)cc1,test_scaffolds
O=S(=O)(c1ccc(CO)cc1)N1CCc2ccccc21,test_scaffolds
CC(C)(C)c1ccc(C(=O)CNC(=O)C2CCCO2)cc1,test_scaffolds
CCCCc1ccc(C(=O)CNC(=O)C2CCCO2)cc1,test_scaffolds
CC(C)Cc1ccc(C(=O)CNC(=O)C2CCCO2)cc1,test_scaffolds
CCC(C)c1ccc(C(=O)CNC(=O)C2CCCO2)cc1,test_scaffolds
Cc1cc(C)c(C)c(C(=O)CNC(=O)C2CCCO2)c1C,test_scaffolds
COc1ccc(C(=O)CCC(=O)NC2CCCCC2)cc1,test_scaffolds
COc1ccccc1C(=O)CCC(=O)NC1CCCCC1,test_scaffolds
COc1cccc(C(=O)CCC(=O)NC2CCCCC2)c1,test_scaffolds
CC(=O)N1CCN(C(=O)CCCc2cccc(N)c2)CC1,test_scaffolds
CC(CC(=O)N1CCN(Cc2ccccc2)CC1)C(N)=O,test_scaffolds
CC(CC(N)=O)C(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=S(=O)(NCC(O)c1cccs1)c1cccs1,test_scaffolds
CCc1ccc(-c2csc(C(C)CC(=O)OC)n2)cc1,test_scaffolds
COC(=O)CC(C)c1nc(-c2ccc(C)c(C)c2)cs1,test_scaffolds
COC(=O)CC(C)c1nc(-c2cc(C)ccc2C)cs1,test_scaffolds
COC(=O)CC(C)c1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
COC(=O)CCc1nc(-c2c(C)cc(C)cc2C)cs1,test_scaffolds
CC(=O)c1sc(CN(C)CCc2ccncc2)nc1C,test_scaffolds
CCc1cccc(CC)c1NC(=O)C1CCCCC1CO,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)C1CCCCC1CO,test_scaffolds
O=C(CCC(O)c1ccccc1)Nc1ccccc1Cl,test_scaffolds
O=C(CCC(O)c1ccccc1)Nc1cccc(Cl)c1,test_scaffolds
O=C(CCC(O)c1ccccc1)Nc1ccc(Cl)cc1,test_scaffolds
O=C(CCC(O)c1ccc(Cl)cc1)Nc1ccccc1,test_scaffolds
COc1cc(C(C#N)NC(=O)C2CC2)cc(OC)c1OC,test_scaffolds
COc1cc(CCC(=O)n2ccnc2)cc(OC)c1OC,test_scaffolds
CC(=O)c1cccc(OCCCC(=O)N2CCOCC2)c1,test_scaffolds
CC1CCCCN1C(=O)COc1cccc(C#N)c1,test_scaffolds
Cc1ccc(OCC(=O)N2CCCCC2C)c(C)c1,test_scaffolds
O=C(CCCOc1ccccc1Br)N1CCOCC1,test_scaffolds
C=CCc1ccc(OCC(=O)N2CCC(C)CC2)c(OC)c1,test_scaffolds
CC1CCCCN1C(=O)COc1ccc(C(F)(F)F)cc1,test_scaffolds
C=CCc1ccc(OCC(=O)N2CCCCC2C)c(OC)c1,test_scaffolds
CC1CCCCN1C(=O)COc1ccc(Br)cc1,test_scaffolds
CC1CCCCN1C(=O)COc1ccccc1Cl,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2CCCCC2C)cc1,test_scaffolds
CC(Oc1ccc(F)cc1)C(=O)N1CCCCC1,test_scaffolds
O=C(CCCOc1ccc(F)cc1)N1CCOCC1,test_scaffolds
O=C(CCCOc1ccccc1F)N1CCOCC1,test_scaffolds
Cc1cccc(C)c1OCC(=O)N1CCCCC1C,test_scaffolds
CC1CCCCN1C(=O)COc1cccc(Br)c1,test_scaffolds
COc1ccccc1OCC(=O)N1CCCCC1C,test_scaffolds
O=C(CCCOc1ccccc1Cl)N1CCOCC1,test_scaffolds
O=C(CCCOc1cccc(F)c1)N1CCOCC1,test_scaffolds
CC1CCCCN1C(=O)COc1cccc(C(F)(F)F)c1,test_scaffolds
COc1ccc(C(C)=O)c(OCCOc2ccc(C#N)cc2)c1,test_scaffolds
N#CC(NS(=O)(=O)CCc1ccccc1)c1ccco1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)C2CCCCC2CO)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C2CCCCC2CO)cc1,test_scaffolds
CC(=O)N1CCN(C(=O)CCC(O)c2ccccc2)CC1,test_scaffolds
COc1ccc(-c2csc(CC(N)=O)n2)cc1C(C)C,test_scaffolds
COc1ccc(C(C)C)cc1-c1csc(CC(N)=O)n1,test_scaffolds
CCOc1cc(C)c(-c2csc(CC(N)=O)n2)cc1C,test_scaffolds
CCN1CCN(C(=O)CCC(O)c2ccc(C)cc2)CC1,test_scaffolds
CCc1ccc(C(O)CCC(=O)N2CCN(C)CC2)cc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)N2CCN(C)CC2)cc1C,test_scaffolds
Cc1ccc(C)c(C(O)CCC(=O)N2CCN(C)CC2)c1,test_scaffolds
Cc1ccc(C(O)CCC(=O)N2CCN(C)CC2)c(C)c1,test_scaffolds
CCc1ccc(C(O)CCN2CCN(C(C)=O)CC2)cc1,test_scaffolds
CC(=O)N1CCN(CCC(O)c2ccc(C)c(C)c2)CC1,test_scaffolds
CC(=O)N1CCN(CCC(O)c2cc(C)ccc2C)CC1,test_scaffolds
CC(=O)N1CCN(CCC(O)c2ccc(C)cc2C)CC1,test_scaffolds
O=C(CCC(O)c1ccc(F)cc1)Nc1ccccc1F,test_scaffolds
O=C(CCC(O)c1ccc(F)cc1)Nc1ccc(F)cc1,test_scaffolds
O=C(CCC(O)c1ccc(F)cc1)Nc1cccc(F)c1,test_scaffolds
O=C(CCC(O)c1cc(F)ccc1F)Nc1ccccc1,test_scaffolds
O=C(CCC(O)c1ccc(F)c(F)c1)Nc1ccccc1,test_scaffolds
CC(=O)c1sc(COc2ccc3c(c2)OCO3)nc1C,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)NC(C#N)c1cccnc1,test_scaffolds
COc1cc(C)c(C)cc1C(=O)CNC(=O)C1CCCO1,test_scaffolds
COc1cc(C)c(C(=O)CNC(=O)C2CCCO2)cc1C,test_scaffolds
COC(=O)c1ccccc1NC(=O)C1CCCCC1CO,test_scaffolds
COC(=O)c1cccc(NC(=O)C2CCCCC2CO)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)C2CCCCC2CO)cc1,test_scaffolds
COC(=O)CC(C)c1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COC(=O)C(C)Cc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COC(=O)CCc1nc(-c2ccc(OC)c(C)c2)cs1,test_scaffolds
COC(=O)CCc1nc(-c2cc(C)ccc2OC)cs1,test_scaffolds
COC(=O)CC(C)c1nc(-c2ccccc2OC)cs1,test_scaffolds
COC(=O)C(C)Cc1nc(-c2ccccc2OC)cs1,test_scaffolds
COC(=O)CC(C)c1nc(-c2cccc(OC)c2)cs1,test_scaffolds
COC(=O)C(C)Cc1nc(-c2cccc(OC)c2)cs1,test_scaffolds
CCOc1ccc(-c2csc(CCC(=O)OC)n2)cc1,test_scaffolds
CC(C)(C)c1ccc(C(O)CNC(=O)C2CCCO2)cc1,test_scaffolds
CCCCc1ccc(C(O)CNC(=O)C2CCCO2)cc1,test_scaffolds
CC(C)Cc1ccc(C(O)CNC(=O)C2CCCO2)cc1,test_scaffolds
CCC(C)c1ccc(C(O)CNC(=O)C2CCCO2)cc1,test_scaffolds
Cc1cc(C)c(C)c(C(O)CNC(=O)C2CCCO2)c1C,test_scaffolds
CC(C)Oc1ccccc1NC(=O)C1CCCCC1CO,test_scaffolds
CC(C)Oc1ccc(NC(=O)C2CCCCC2CO)cc1,test_scaffolds
Cc1ccc(C(O)CCCC(=O)NCC2CCCO2)cc1,test_scaffolds
CCN1CCN(C(=O)CCC(O)c2cccc(N)c2)CC1,test_scaffolds
Cc1ccc(C(O)CCC(=O)N2CCN(C)CC2)cc1N,test_scaffolds
COc1ccc(CCCC(=O)N2CCN(C)CC2)cc1N,test_scaffolds
COc1ccc(-c2csc(CCCO)n2)cc1C(C)C,test_scaffolds
COc1cc(C)c(C)cc1-c1csc(C(C)CCO)n1,test_scaffolds
COc1cc(C)c(C)cc1-c1csc(CC(C)CO)n1,test_scaffolds
COc1cc(C)c(-c2csc(C(C)CCO)n2)cc1C,test_scaffolds
COc1cc(C)c(-c2csc(CC(C)CO)n2)cc1C,test_scaffolds
CCOc1cc(C)c(-c2csc(CCCO)n2)cc1C,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NCC(=O)c1ccccc1,test_scaffolds
Nc1cc(C(=O)CCC(=O)NC2CCCCC2)ccc1F,test_scaffolds
COc1ccc(C(O)CCC(=O)N2CCN(C)CC2)cc1,test_scaffolds
COc1ccccc1C(O)CCC(=O)N1CCN(C)CC1,test_scaffolds
COc1cccc(C(O)CCC(=O)N2CCN(C)CC2)c1,test_scaffolds
CCOC(=O)N1CCN(CCC(O)c2ccccc2)CC1,test_scaffolds
COc1ccc(C(O)CCN2CCN(C(C)=O)CC2)cc1,test_scaffolds
COc1ccccc1C(O)CCN1CCN(C(C)=O)CC1,test_scaffolds
COc1cccc(C(O)CCN2CCN(C(C)=O)CC2)c1,test_scaffolds
COc1ccc(OCCNCc2nc(C)c(C)s2)cc1,test_scaffolds
COc1ccc(C(O)CNCc2ccncc2)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1C(O)CNCc1ccncc1,test_scaffolds
CN(C(=O)C1CC1)C(C#N)c1cccc(Br)c1,test_scaffolds
CN(C(=O)C1CC1)C(C#N)c1ccc(Br)cc1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1)c1ccc(F)cc1,test_scaffolds
COc1ccc(C(=O)CNC(=O)C2CCCO2)cc1OC,test_scaffolds
COc1ccc(OC)c(C(=O)CNC(=O)C2CCCO2)c1,test_scaffolds
COc1ccc(C(=O)CNC(=O)C2CCCO2)c(OC)c1,test_scaffolds
O=C(NCC(O)c1ccc2c(c1)OCCO2)C1CCCO1,test_scaffolds
O=C(COc1ccccc1)N1c2ccccc2C(=O)C12CC2,test_scaffolds
N#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCCO3)CCC2,test_scaffolds
COC(=O)CC(C)c1nc(-c2ccc(F)c(C)c2)cs1,test_scaffolds
COc1cc(C)c(C)cc1C(O)CNC(=O)C1CCCO1,test_scaffolds
COc1cc(C)c(C(O)CNC(=O)C2CCCO2)cc1C,test_scaffolds
COc1ccc(OC)c(NC(=O)C2CCCCC2CO)c1,test_scaffolds
COc1ccc(NC(=O)C2CCCCC2CO)c(OC)c1,test_scaffolds
COc1ccc(NC(=O)C2CCCCC2CO)cc1OC,test_scaffolds
O=C(Cc1ccccc1)NCC(=O)c1ccc2c(c1)CCC2,test_scaffolds
Cc1cn(C2CC2)c(=O)c(C#N)c1-c1ccc(N(C)C)cc1,test_scaffolds
CS(=O)(=O)N1CCCC1C(=O)c1ccc2c(c1)CCC2,test_scaffolds
COc1ccc(-c2csc(C(C)CCO)n2)cc1OC,test_scaffolds
COc1ccc(-c2csc(CC(C)CO)n2)cc1OC,test_scaffolds
COc1ccc(OC)c(-c2csc(C(C)CCO)n2)c1,test_scaffolds
COc1ccc(OC)c(-c2csc(CC(C)CO)n2)c1,test_scaffolds
COc1ccc(-c2csc(C(C)CCO)n2)c(OC)c1,test_scaffolds
COc1ccc(-c2csc(CC(C)CO)n2)c(OC)c1,test_scaffolds
Cc1cn(C2CC2)c(=O)c(C#N)c1-c1ccc2c(c1)OCO2,test_scaffolds
Cc1cc(-c2ccc3c(c2)OCO3)c(C#N)c(=O)n1C1CC1,test_scaffolds
COc1ccc(CC(=O)NC(C#N)c2ccccc2C)cc1,test_scaffolds
COc1ccc(CC(=O)NC(C#N)c2cccc(C)c2)cc1,test_scaffolds
COc1ccc(CC(=O)NC(C#N)c2ccc(C)cc2)cc1,test_scaffolds
CCOc1cccc(C(C#N)NC(=O)Cc2ccccc2)c1,test_scaffolds
CCOc1ccc(C(C#N)NC(=O)Cc2ccccc2)cc1,test_scaffolds
COc1ccc(CC(=O)N(C)C(C#N)c2ccccc2)cc1,test_scaffolds
COc1ccccc1C(C#N)N(C)C(=O)Cc1ccccc1,test_scaffolds
COc1cccc(C(C#N)N(C)C(=O)Cc2ccccc2)c1,test_scaffolds
COc1ccc(C(C#N)N(C)C(=O)Cc2ccccc2)cc1,test_scaffolds
O=C(CCc1ccncc1)Nc1ccc(C(=O)C2CC2)cc1,test_scaffolds
CCOc1ccccc1-c1c(C)cn(C2CC2)c(=O)c1C#N,test_scaffolds
CCOc1cccc(-c2c(C)cn(C3CC3)c(=O)c2C#N)c1,test_scaffolds
CCOc1ccc(-c2c(C)cn(C3CC3)c(=O)c2C#N)cc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccccc2C#N)cc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2cccc(C#N)c2)cc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccc(C#N)cc2)cc1,test_scaffolds
COc1ccc(-c2cc(C)n(C3CC3)c(=O)c2C#N)cc1C,test_scaffolds
COc1ccc(C)cc1-c1cc(C)n(C2CC2)c(=O)c1C#N,test_scaffolds
CCOc1ccc(-c2cc(C)n(C3CC3)c(=O)c2C#N)cc1,test_scaffolds
CCN1CCN(C(=O)CCC(O)c2ccc(F)cc2)CC1,test_scaffolds
Cc1cc(C(O)CCC(=O)N2CCN(C)CC2)ccc1F,test_scaffolds
CC(=O)N1CCN(CCC(O)c2ccc(F)c(C)c2)CC1,test_scaffolds
COc1ccc(C2(CCCO)OCCO2)cc1C(C)(C)C,test_scaffolds
COc1ccc(C(C)(C)C)cc1C1(CCCO)OCCO1,test_scaffolds
O=C(CCC(=O)c1cc(F)ccc1F)NC1CCCCC1,test_scaffolds
O=C(CCC(=O)c1ccc(F)c(F)c1)NC1CCCCC1,test_scaffolds
COC(=O)CCc1nc(-c2ccc(OC)c(F)c2)cs1,test_scaffolds
COC(=O)CCc1nc(-c2cc(F)ccc2OC)cs1,test_scaffolds
COc1ccc(C(O)CNC(=O)C2CCCO2)cc1OC,test_scaffolds
COc1ccc(OC)c(C(O)CNC(=O)C2CCCO2)c1,test_scaffolds
COc1ccc(C(O)CNC(=O)C2CCCO2)c(OC)c1,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1O,test_scaffolds
N#Cc1ccccc1NC(=O)CCC(O)c1cccc(N)c1,test_scaffolds
N#Cc1cccc(NC(=O)CCC(O)c2cccc(N)c2)c1,test_scaffolds
N#Cc1ccc(NC(=O)CCC(O)c2cccc(N)c2)cc1,test_scaffolds
Cc1cc(C#N)c(NC(C)C)nc1-c1ccc2c(c1)OCO2,test_scaffolds
O=C(CCCC(O)c1ccc(F)cc1)NCC1CCCO1,test_scaffolds
CN1CCN(C(=O)CCC(O)c2ccc(F)c(N)c2)CC1,test_scaffolds
Cc1ccccc1C(=O)NCC(O)c1ccc2c(c1)CCC2,test_scaffolds
Cc1cccc(C(=O)NCC(O)c2ccc3c(c2)CCC3)c1,test_scaffolds
Cc1ccc(C(=O)NCC(O)c2ccc3c(c2)CCC3)cc1,test_scaffolds
O=C(CCC(O)c1ccc2c(c1)CCC2)Nc1ccccc1,test_scaffolds
CC(=O)c1cccc(NCC(O)c2ccc3c(c2)CCC3)c1,test_scaffolds
CC(=O)c1ccc(NCC(O)c2ccc3c(c2)CCC3)cc1,test_scaffolds
CCc1cccc(C)c1NCC(O)c1ccc2c(c1)CCC2,test_scaffolds
Cc1cc(C)c(NCC(O)c2ccc3c(c2)CCC3)c(C)c1,test_scaffolds
COC(=O)CC(C)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
COc1ccc(-c2ccn(C3CC3)c(=O)c2C#N)cc1OC,test_scaffolds
COc1ccc(OC)c(-c2ccn(C3CC3)c(=O)c2C#N)c1,test_scaffolds
COc1ccc(-c2ccn(C3CC3)c(=O)c2C#N)c(OC)c1,test_scaffolds
COc1cc(-c2c(C)cn(C3CC3)c(=O)c2C#N)ccc1O,test_scaffolds
COc1ccc(-c2c(C)cn(C3CC3)c(=O)c2C#N)cc1O,test_scaffolds
c1ccc(C(NCc2cscn2)c2ccncc2)cc1,test_scaffolds
Cc1cc(-c2ccc3c(c2)OCCCO3)c(C#N)c(=O)n1C,test_scaffolds
Cc1ccccc1C(C#N)N(C)C(=O)Cc1ccc(F)cc1,test_scaffolds
Cc1cccc(C(C#N)N(C)C(=O)Cc2ccc(F)cc2)c1,test_scaffolds
Cc1ccc(C(C#N)N(C)C(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NCc2ccncc2)c(C)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCCc2cccc(N)c2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCCc2cccc(N)c2)cc1,test_scaffolds
N#CC(Cc1cccs1)C(=O)N1CCc2ccccc2C1,test_scaffolds
CCc1cccc(C)c1NC(=O)CCCc1cccc(N)c1,test_scaffolds
Cc1cc(C)c(NC(=O)CCCc2cccc(N)c2)c(C)c1,test_scaffolds
CN1CCN(C(=O)CCC(O)c2ccc(Cl)cc2)CC1,test_scaffolds
CC(=O)N1CCN(CCC(O)c2ccc(Cl)cc2)CC1,test_scaffolds
O=C(Cc1ccccc1)NCC(=O)c1ccc2c(c1)OCO2,test_scaffolds
COCCNc1nc(-c2ccc3c(c2)OCO3)ccc1C#N,test_scaffolds
COC(=O)CC(C)c1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
COC(=O)C(C)Cc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
COC(=O)CC(C)c1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
COC(=O)C(C)Cc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
CC(=O)c1ccc(C)c(NC(=O)CCOc2ccccc2)c1,test_scaffolds
CCc1ccc(C(=O)C2CCCN2C(=O)c2ccco2)cc1,test_scaffolds
Cc1ccc(C(=O)C2CCCN2C(=O)c2ccco2)cc1C,test_scaffolds
Cc1ccc(C)c(C(=O)C2CCCN2C(=O)c2ccco2)c1,test_scaffolds
Cc1ccc(C(=O)C2CCCN2C(=O)c2ccco2)c(C)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCC(O)c2ccccc2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCC(O)c2ccccc2)cc1,test_scaffolds
Cc1ccccc1NCC(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
Cc1cccc(NCC(=O)c2ccc3c(c2)OCCCO3)c1,test_scaffolds
Cc1ccc(NCC(=O)c2ccc3c(c2)OCCCO3)cc1,test_scaffolds
CN(CC(=O)c1ccc2c(c1)OCCCO2)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NCc2ccncc2)cc1N,test_scaffolds
CCc1cccc(C)c1NC(=O)CCC(O)c1ccccc1,test_scaffolds
CC(C)c1ccccc1NC(=O)CCC(O)c1ccccc1,test_scaffolds
Cc1cc(C)c(NC(=O)CCC(O)c2ccccc2)c(C)c1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
CCN(C(=O)CCC(O)c1ccc(C)cc1)c1ccccc1,test_scaffolds
CCc1ccc(C(O)CCC(=O)N(C)c2ccccc2)cc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)N(C)c2ccccc2)cc1C,test_scaffolds
Cc1ccc(C)c(C(O)CCC(=O)N(C)c2ccccc2)c1,test_scaffolds
Cc1ccc(C(O)CCC(=O)N(C)c2ccccc2)c(C)c1,test_scaffolds
CCOc1ccccc1NCC(O)c1ccc2c(c1)CCC2,test_scaffolds
COc1ccc(C)cc1NCC(O)c1ccc2c(c1)CCC2,test_scaffolds
COc1ccc(C(=O)CNC(=O)C2CCCO2)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1C(=O)CNC(=O)C1CCCO1,test_scaffolds
COc1ccc(NC(=O)C2CCCCC2CO)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1NC(=O)C1CCCCC1CO,test_scaffolds
COc1ccc(-c2csc(C(C)CCO)n2)cc1Cl,test_scaffolds
COc1ccc(-c2csc(CC(C)CO)n2)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1-c1csc(C(C)CCO)n1,test_scaffolds
COc1ccc(Cl)cc1-c1csc(CC(C)CO)n1,test_scaffolds
OCCCc1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
COc1ccc(CC(=O)NC(C#N)c2ccccc2F)cc1,test_scaffolds
COc1ccccc1C(C#N)NC(=O)Cc1ccc(F)cc1,test_scaffolds
COc1cccc(C(C#N)NC(=O)Cc2ccc(F)cc2)c1,test_scaffolds
COc1ccc(C(C#N)NC(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
N#Cc1ccccc1NC(=O)CCC(O)c1ccc(F)cc1,test_scaffolds
N#Cc1cccc(NC(=O)CCC(O)c2ccc(F)cc2)c1,test_scaffolds
N#Cc1ccc(NC(=O)CCC(O)c2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(-c2cc(C)n(C3CC3)c(=O)c2C#N)cc1F,test_scaffolds
COc1ccc(F)cc1-c1cc(C)n(C2CC2)c(=O)c1C#N,test_scaffolds
CN1CCN(C(=O)CCC(O)c2cc(F)ccc2F)CC1,test_scaffolds
CN1CCN(C(=O)CCC(O)c2ccc(F)c(F)c2)CC1,test_scaffolds
CC(=O)N1CCN(CCC(O)c2cc(F)ccc2F)CC1,test_scaffolds
CC(=O)N1CCN(CCC(O)c2ccc(F)c(F)c2)CC1,test_scaffolds
COc1ccc(C(C)=O)cc1NC(=O)CCc1ccncc1,test_scaffolds
COc1ccc(C(=O)CCC(=O)NCc2ccncc2)cc1,test_scaffolds
COc1ccccc1C(=O)CCC(=O)NCc1ccncc1,test_scaffolds
COc1cccc(C(=O)CCC(=O)NCc2ccncc2)c1,test_scaffolds
COc1ccc(CCn2ccc(C)c(C#N)c2=O)cc1OC,test_scaffolds
COc1ccc(CCn2c(C)ccc(C#N)c2=O)cc1OC,test_scaffolds
COc1ccc(OC)c(CCn2ccc(C)c(C#N)c2=O)c1,test_scaffolds
COc1ccc(OC)c(CCn2c(C)ccc(C#N)c2=O)c1,test_scaffolds
Cc1ccc(NC(=O)CCC(O)c2cccc(N)c2)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)CCC(O)c2cccc(N)c2)c1,test_scaffolds
Cc1ccc(NC(=O)CCC(O)c2cccc(N)c2)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)CCC(O)c2cccc(N)c2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)CCC(O)c1cccc(N)c1,test_scaffolds
Cc1cccc(NC(=O)CCC(O)c2cccc(N)c2)c1C,test_scaffolds
CCc1ccccc1NC(=O)CCC(O)c1cccc(N)c1,test_scaffolds
CCc1ccc(NC(=O)CCC(O)c2cccc(N)c2)cc1,test_scaffolds
CCN(C(=O)CCC(O)c1cccc(N)c1)c1ccccc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccccc2C)cc1N,test_scaffolds
Cc1cccc(NC(=O)CCC(O)c2ccc(C)c(N)c2)c1,test_scaffolds
Cc1ccc(NC(=O)CCC(O)c2ccc(C)c(N)c2)cc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)N(C)c2ccccc2)cc1N,test_scaffolds
CCOc1ccccc1NC(=O)CCCc1cccc(N)c1,test_scaffolds
CCOc1ccc(NC(=O)CCCc2cccc(N)c2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)CCCc1cccc(N)c1,test_scaffolds
COc1ccc(CCCC(=O)N(C)c2ccccc2)cc1N,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
Cc1ccc(C(C)(C)C)cc1C(O)CNCc1ccncc1,test_scaffolds
CN(C(=O)Cc1ccccc1)C(C#N)c1ccccc1Cl,test_scaffolds
CN(C(=O)Cc1ccccc1)C(C#N)c1cccc(Cl)c1,test_scaffolds
COc1ccc(C(=O)C2CCCN2C(=O)c2ccco2)cc1,test_scaffolds
COc1ccccc1C(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
COc1cccc(C(=O)C2CCCN2C(=O)c2ccco2)c1,test_scaffolds
O=C(NCC(O)c1ccc2c(c1)CCC2)c1ccccc1F,test_scaffolds
O=C(NCC(O)c1ccc2c(c1)CCC2)c1cccc(F)c1,test_scaffolds
O=C(NCC(O)c1ccc2c(c1)CCC2)c1ccc(F)cc1,test_scaffolds
CCOc1ccccc1NC(=O)CCC(O)c1ccccc1,test_scaffolds
CCOc1ccc(NC(=O)CCC(O)c2ccccc2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)CCC(O)c1ccccc1,test_scaffolds
COc1ccccc1NC(=O)CCC(O)c1ccc(C)cc1,test_scaffolds
COc1cccc(NC(=O)CCC(O)c2ccc(C)cc2)c1,test_scaffolds
COc1ccc(NC(=O)CCC(O)c2ccc(C)cc2)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2ccccc2C)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2cccc(C)c2)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2ccc(C)cc2)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)N(C)c2ccccc2)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2ccccc2)cc1C,test_scaffolds
COc1ccc(C)cc1C(O)CCC(=O)Nc1ccccc1,test_scaffolds
COc1ccccc1C(O)CCC(=O)Nc1ccccc1C,test_scaffolds
COc1ccccc1C(O)CCC(=O)Nc1cccc(C)c1,test_scaffolds
COc1ccccc1C(O)CCC(=O)Nc1ccc(C)cc1,test_scaffolds
COc1ccccc1C(O)CCC(=O)N(C)c1ccccc1,test_scaffolds
COc1cccc(C(O)CCC(=O)Nc2ccccc2C)c1,test_scaffolds
COc1cccc(C(O)CCC(=O)Nc2cccc(C)c2)c1,test_scaffolds
COc1cccc(C(O)CCC(=O)Nc2ccc(C)cc2)c1,test_scaffolds
COc1cccc(C(O)CCC(=O)N(C)c2ccccc2)c1,test_scaffolds
CCOc1ccc(C(O)CCC(=O)Nc2ccccc2)cc1,test_scaffolds
Cc1ccc(CNCC(O)c2ccc3c(c2)OCCO3)cc1,test_scaffolds
CC(C)CC(=O)N1CCCC1C(=O)c1ccc2c(c1)CCC2,test_scaffolds
CC(C)(C)C(=O)N1CCCC1C(=O)c1ccc2c(c1)CCC2,test_scaffolds
O=C(NCC(O)c1cccs1)c1c(F)cccc1Cl,test_scaffolds
COc1ccc(C(O)CNC(=O)C2CCCO2)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1C(O)CNC(=O)C1CCCO1,test_scaffolds
COc1ccc(-c2csc(CO)n2)cc1Br,test_scaffolds
COc1ccc(Br)cc1-c1csc(CO)n1,test_scaffolds
CN(C(=O)Cc1ccc(F)cc1)C(C#N)c1ccccc1F,test_scaffolds
CN(C(=O)Cc1ccc(F)cc1)C(C#N)c1ccc(F)cc1,test_scaffolds
Cc1cc(C(=O)CCC(=O)NCc2ccncc2)ccc1F,test_scaffolds
COc1ccccc1NC(=O)CCC(O)c1cccc(N)c1,test_scaffolds
COc1cccc(NC(=O)CCC(O)c2cccc(N)c2)c1,test_scaffolds
COc1ccc(NC(=O)CCC(O)c2cccc(N)c2)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2ccccc2)cc1N,test_scaffolds
O=C(c1cccs1)C1CCN(C(=O)c2cccnc2)CC1,test_scaffolds
CN(C(=O)CCOc1ccccc1)C(C#N)c1cccs1,test_scaffolds
Cc1ccc(OCC(=O)N(C)C(C#N)c2cccs2)cc1,test_scaffolds
COc1ccc(C(O)CNCc2ccncc2)cc1C(C)C,test_scaffolds
COc1ccc(C(C)C)cc1C(O)CNCc1ccncc1,test_scaffolds
CCOc1cc(C)c(C(O)CNCc2ccncc2)cc1C,test_scaffolds
CC(=O)N1CCN(CCC(=O)c2ccc3c(c2)CCC3)CC1,test_scaffolds
O=C(NCC(O)c1cccs1)c1ccc(F)c(F)c1F,test_scaffolds
O=C(Nc1ccccc1C(F)(F)F)C1CCCCC1CO,test_scaffolds
CC(=O)c1ccc(F)c(NC(=O)CCOc2ccccc2)c1,test_scaffolds
Cc1cc(C(=O)C2CCCN2C(=O)c2ccco2)ccc1F,test_scaffolds
O=C(CNc1ccccc1F)c1ccc2c(c1)OCCCO2,test_scaffolds
O=C(CNc1ccc(F)cc1)c1ccc2c(c1)OCCCO2,test_scaffolds
O=C(CNc1cccc(F)c1)c1ccc2c(c1)OCCCO2,test_scaffolds
Nc1cc(C(=O)CCC(=O)NCc2ccncc2)ccc1F,test_scaffolds
CCc1ccc(C(O)CCC(=O)Nc2ccccc2F)cc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccccc2F)cc1C,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccc(F)cc2)cc1C,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2cccc(F)c2)cc1C,test_scaffolds
Cc1ccc(C)c(C(O)CCC(=O)Nc2ccccc2F)c1,test_scaffolds
Cc1ccc(C)c(C(O)CCC(=O)Nc2ccc(F)cc2)c1,test_scaffolds
Cc1ccc(C)c(C(O)CCC(=O)Nc2cccc(F)c2)c1,test_scaffolds
Cc1ccc(NC(=O)CCC(O)c2ccc(F)cc2)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)CCC(O)c2ccc(F)cc2)c1,test_scaffolds
Cc1ccc(NC(=O)CCC(O)c2ccc(F)cc2)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)CCC(O)c2ccc(F)cc2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)CCC(O)c1ccc(F)cc1,test_scaffolds
Cc1cccc(NC(=O)CCC(O)c2ccc(F)cc2)c1C,test_scaffolds
CCc1ccccc1NC(=O)CCC(O)c1ccc(F)cc1,test_scaffolds
CCN(C(=O)CCC(O)c1ccc(F)cc1)c1ccccc1,test_scaffolds
Cc1cc(C(O)CCC(=O)Nc2ccccc2C)ccc1F,test_scaffolds
Cc1cccc(NC(=O)CCC(O)c2ccc(F)c(C)c2)c1,test_scaffolds
Cc1ccc(NC(=O)CCC(O)c2ccc(F)c(C)c2)cc1,test_scaffolds
Cc1cc(C(O)CCC(=O)N(C)c2ccccc2)ccc1F,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccccc2F)c(C)c1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccc(F)cc2)c(C)c1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2cccc(F)c2)c(C)c1,test_scaffolds
O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)C1CC1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)c2cccs2)s1,test_scaffolds
O=C(Cn1cnnn1)NCCc1c[nH]c2ccccc12,test_scaffolds
CCc1ccc(C(=O)CCC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
CCOc1ccc(C(=O)CCC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CS(=O)(=O)c1ccccc1C(=O)NCCCc1ccccc1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccccc1SC,test_scaffolds
NC(=O)Nc1ccc(C(=O)NCCCc2ccccc2)cc1,test_scaffolds
CC(CC(=O)N1CCN(c2ncccn2)CC1)c1ccccc1,test_scaffolds
Cc1ccc(SCCC(=O)N2CCN(c3ncccn3)CC2)cc1,test_scaffolds
O=C(NCCC1=CCCCC1)c1ccc(=O)n(Cc2ccccc2)n1,test_scaffolds
CC1CCN(C(=O)CCCc2nc3ccccc3s2)CC1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(C#N)c1,test_scaffolds
CCCCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1ccc(C#N)c(=O)n1-c1ccc(Oc2ccccc2)cc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccccc2F)cc1N,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccc(F)cc2)cc1N,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2cccc(F)c2)cc1N,test_scaffolds
Cc1ccccc1NC(=O)CCC(O)c1ccc(F)c(N)c1,test_scaffolds
Cc1cccc(NC(=O)CCC(O)c2ccc(F)c(N)c2)c1,test_scaffolds
Cc1ccc(NC(=O)CCC(O)c2ccc(F)c(N)c2)cc1,test_scaffolds
CN(C(=O)CCC(O)c1ccc(F)c(N)c1)c1ccccc1,test_scaffolds
COc1ccc(CCCC(=O)Nc2ccccc2F)cc1N,test_scaffolds
COc1ccc(CCCC(=O)Nc2ccc(F)cc2)cc1N,test_scaffolds
COc1ccc(CCCC(=O)Nc2cccc(F)c2)cc1N,test_scaffolds
COc1ccccc1OCC(=O)NC(C#N)c1cccs1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCC(O)c1cccs1,test_scaffolds
CC(=O)N1CCN(CC(O)c2ccc3c(c2)CCCC3)CC1,test_scaffolds
N#CC(NC(=O)Cc1ccc(Cl)cc1)c1ccccc1F,test_scaffolds
N#CC(NC(=O)Cc1ccc(F)cc1)c1ccccc1Cl,test_scaffolds
N#CC(NC(=O)Cc1ccc(F)cc1)c1cccc(Cl)c1,test_scaffolds
N#CC(NC(=O)Cc1ccc(F)cc1)c1ccc(Cl)cc1,test_scaffolds
CC(=O)c1ccc(Cl)c(NC(=O)CCc2ccncc2)c1,test_scaffolds
O=C(CCC(O)c1ccc2c(c1)OCO2)NCc1ccco1,test_scaffolds
COc1ccccc1NC(=O)CCC(O)c1ccc(F)cc1,test_scaffolds
COc1cccc(NC(=O)CCC(O)c2ccc(F)cc2)c1,test_scaffolds
COc1ccc(NC(=O)CCC(O)c2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2ccccc2F)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2cccc(F)c2)cc1,test_scaffolds
COc1ccccc1C(O)CCC(=O)Nc1ccccc1F,test_scaffolds
COc1ccccc1C(O)CCC(=O)Nc1ccc(F)cc1,test_scaffolds
COc1ccccc1C(O)CCC(=O)Nc1cccc(F)c1,test_scaffolds
COc1cccc(C(O)CCC(=O)Nc2ccccc2F)c1,test_scaffolds
COc1cccc(C(O)CCC(=O)Nc2ccc(F)cc2)c1,test_scaffolds
COc1cccc(C(O)CCC(=O)Nc2cccc(F)c2)c1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2ccccc2)cc1F,test_scaffolds
COc1ccc(F)cc1C(O)CCC(=O)Nc1ccccc1,test_scaffolds
COc1cc(C(C#N)C(=O)C2CCCC2)cc(OC)c1OC,test_scaffolds
Cc1ccccc1C(C#N)NC(=O)Cc1c[nH]c2ccccc12,test_scaffolds
Cc1cccc(C(C#N)NC(=O)Cc2c[nH]c3ccccc23)c1,test_scaffolds
Cc1ccc(C(C#N)NC(=O)Cc2c[nH]c3ccccc23)cc1,test_scaffolds
CN(C(=O)Cc1c[nH]c2ccccc12)C(C#N)c1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1C,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)c(C)c1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCC(=O)c2ccccc2)c1,test_scaffolds
CCc1ccc(S(=O)(=O)NCC(=O)c2ccccc2)cc1,test_scaffolds
Cc1ccc(C(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1,test_scaffolds
Cc1ccc(C(=O)CNS(=O)(=O)c2cccc(C)c2)cc1,test_scaffolds
Cc1ccc(C(=O)CNS(=O)(=O)c2ccccc2C)cc1,test_scaffolds
CCc1ccc(C(=O)CNS(=O)(=O)c2ccccc2)cc1,test_scaffolds
Cc1ccc(C(=O)CNS(=O)(=O)c2ccccc2)cc1C,test_scaffolds
Cc1ccc(C)c(C(=O)CNS(=O)(=O)c2ccccc2)c1,test_scaffolds
Cc1ccc(C(=O)CNS(=O)(=O)c2ccccc2)c(C)c1,test_scaffolds
COC(=O)Cc1csc(COc2ccc3c(c2)CCC3)n1,test_scaffolds
COC(=O)c1sc(COc2ccc3c(c2)CCC3)nc1C,test_scaffolds
Cc1ccc(C(C)(C)C)cc1C(=O)CNC(=O)C1CCCO1,test_scaffolds
COc1ccc(C(=O)CCC(=O)NC2CCCCC2)cc1C,test_scaffolds
O=C(CCC(O)c1ccc2c(c1)CCCC2)N1CCOCC1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(O)c2cccs2)s1,test_scaffolds
COC(=O)CC(C)c1nc(-c2ccc(C(C)C)cc2)cs1,test_scaffolds
CCCc1ccc(-c2csc(C(C)CC(=O)OC)n2)cc1,test_scaffolds
COC(=O)CC(C)c1nc(-c2c(C)cc(C)cc2C)cs1,test_scaffolds
O=C(c1ccc(Cl)cc1)C1CCCN1C(=O)c1ccco1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CCC(O)c1ccccc1,test_scaffolds
CN(C(=O)CCC(O)c1ccc(Cl)cc1)c1ccccc1,test_scaffolds
O=C(CCC(=O)c1cc(F)ccc1F)NCc1ccncc1,test_scaffolds
O=C(CCC(=O)c1ccc(F)c(F)c1)NCc1ccncc1,test_scaffolds
COc1cc(C(C#N)N(C)C(=O)C2CC2)cc(OC)c1OC,test_scaffolds
CN(C(C#N)c1ccco1)S(=O)(=O)CCc1ccccc1,test_scaffolds
CC(=O)N1CCN(C(=O)CCC(O)c2ccc(C)cc2)CC1,test_scaffolds
COc1ccc(C(=O)CCC(=O)NC2CCCCC2)cc1N,test_scaffolds
CN(CCc1ccncc1)C(=O)CCC(O)c1cccs1,test_scaffolds
COc1ccc(-c2csc(CC(N)=O)n2)cc1C(C)(C)C,test_scaffolds
COc1ccc(C(C)(C)C)cc1-c1csc(CC(N)=O)n1,test_scaffolds
COc1ccc(OC)c(NCc2nc3c(s2)CCCC3)c1,test_scaffolds
CCc1ccc(C(O)CCC(=O)N2CCN(CC)CC2)cc1,test_scaffolds
CC(C)c1ccc(C(O)CCC(=O)N2CCN(C)CC2)cc1,test_scaffolds
CCN1CCN(C(=O)CCC(O)c2ccc(C)c(C)c2)CC1,test_scaffolds
CCN1CCN(C(=O)CCC(O)c2cc(C)ccc2C)CC1,test_scaffolds
CCN1CCN(C(=O)CCC(O)c2ccc(C)cc2C)CC1,test_scaffolds
CCCc1ccc(C(O)CCC(=O)N2CCN(C)CC2)cc1,test_scaffolds
Cc1cc(C)c(C(O)CCC(=O)N2CCN(C)CC2)c(C)c1,test_scaffolds
CC(=O)N1CCN(CCC(O)c2ccc(C(C)C)cc2)CC1,test_scaffolds
CCCc1ccc(C(O)CCN2CCN(C(C)=O)CC2)cc1,test_scaffolds
CC(=O)N1CCN(CCC(O)c2c(C)cc(C)cc2C)CC1,test_scaffolds
Nc1cccc(C(O)CCC(=O)Nc2ccccc2Cl)c1,test_scaffolds
Nc1cccc(C(O)CCC(=O)Nc2cccc(Cl)c2)c1,test_scaffolds
Nc1cccc(C(O)CCC(=O)Nc2ccc(Cl)cc2)c1,test_scaffolds
Nc1cc(C(O)CCC(=O)Nc2ccccc2)ccc1Cl,test_scaffolds
O=C(c1cc(F)ccc1F)C1CCCN1C(=O)c1ccco1,test_scaffolds
O=C(c1ccc(F)c(F)c1)C1CCCN1C(=O)c1ccco1,test_scaffolds
Cc1cc(C(O)CCC(=O)Nc2ccccc2F)ccc1F,test_scaffolds
Cc1cc(C(O)CCC(=O)Nc2ccc(F)cc2)ccc1F,test_scaffolds
Cc1cc(C(O)CCC(=O)Nc2cccc(F)c2)ccc1F,test_scaffolds
Cc1ccccc1NC(=O)CCC(O)c1cc(F)ccc1F,test_scaffolds
Cc1cccc(NC(=O)CCC(O)c2cc(F)ccc2F)c1,test_scaffolds
Cc1ccc(NC(=O)CCC(O)c2cc(F)ccc2F)cc1,test_scaffolds
CN(C(=O)CCC(O)c1cc(F)ccc1F)c1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)CCC(O)c1ccc(F)c(F)c1,test_scaffolds
Cc1cccc(NC(=O)CCC(O)c2ccc(F)c(F)c2)c1,test_scaffolds
Cc1ccc(NC(=O)CCC(O)c2ccc(F)c(F)c2)cc1,test_scaffolds
CN(C(=O)CCC(O)c1ccc(F)c(F)c1)c1ccccc1,test_scaffolds
COc1ccc(C(=O)CNS(=O)(=O)c2ccccc2)cc1,test_scaffolds
COc1ccccc1C(=O)CNS(=O)(=O)c1ccccc1,test_scaffolds
COc1cccc(C(=O)CNS(=O)(=O)c2ccccc2)c1,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)N(C)C(C#N)c1cccnc1,test_scaffolds
COc1ccc(C(=O)CNC(=O)C2CCCO2)cc1C(C)C,test_scaffolds
COc1ccc(C(C)C)cc1C(=O)CNC(=O)C1CCCO1,test_scaffolds
CCOc1cc(C)c(C(=O)CNC(=O)C2CCCO2)cc1C,test_scaffolds
O=C(CCCC(O)c1ccc2c(c1)OCO2)NC1CCCC1,test_scaffolds
CC(=O)N1CCN(C(=O)CCC(O)c2cccc(N)c2)CC1,test_scaffolds
COC(=O)CC(C)c1nc(-c2ccc(OC)c(C)c2)cs1,test_scaffolds
COC(=O)C(C)Cc1nc(-c2ccc(OC)c(C)c2)cs1,test_scaffolds
COC(=O)CC(C)c1nc(-c2cc(C)ccc2OC)cs1,test_scaffolds
COC(=O)C(C)Cc1nc(-c2cc(C)ccc2OC)cs1,test_scaffolds
COC(=O)CCc1nc(-c2cc(C)c(C)cc2OC)cs1,test_scaffolds
COC(=O)CCc1nc(-c2cc(C)c(OC)cc2C)cs1,test_scaffolds
CCOc1ccc(-c2csc(C(C)CC(=O)OC)n2)cc1,test_scaffolds
CCOc1ccc(-c2csc(CC(C)C(=O)OC)n2)cc1,test_scaffolds
Cc1ccc(C(C)(C)C)cc1C(O)CNC(=O)C1CCCO1,test_scaffolds
Cc1ccc(C(O)CCCC(=O)NCC2CCCO2)cc1C,test_scaffolds
Cc1ccc(C)c(C(O)CCCC(=O)NCC2CCCO2)c1,test_scaffolds
Cc1ccc(C(O)CCCC(=O)NCC2CCCO2)c(C)c1,test_scaffolds
CCN1CCN(C(=O)CCC(O)c2ccc(C)c(N)c2)CC1,test_scaffolds
CCN1CCN(C(=O)CCCc2ccc(OC)c(N)c2)CC1,test_scaffolds
COc1ccc(-c2csc(C(C)CCO)n2)cc1C(C)C,test_scaffolds
Nc1cc(C(O)CCC(=O)Nc2ccccc2F)ccc1F,test_scaffolds
Nc1cc(C(O)CCC(=O)Nc2ccc(F)cc2)ccc1F,test_scaffolds
Nc1cc(C(O)CCC(=O)Nc2cccc(F)c2)ccc1F,test_scaffolds
Cc1ccc(C(=O)CNC(=O)Cc2c[nH]c3ccccc23)cc1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Cc2ccccc2)CC1,test_scaffolds
CCN1CCN(C(=O)CCC(O)c2ccc(OC)cc2)CC1,test_scaffolds
COc1ccc(C(O)CCC(=O)N2CCN(C)CC2)cc1C,test_scaffolds
COc1ccc(C)cc1C(O)CCC(=O)N1CCN(C)CC1,test_scaffolds
CCN1CCN(C(=O)CCC(O)c2ccccc2OC)CC1,test_scaffolds
CCN1CCN(C(=O)CCC(O)c2cccc(OC)c2)CC1,test_scaffolds
CCOc1ccc(C(O)CCC(=O)N2CCN(C)CC2)cc1,test_scaffolds
CCOC(=O)N1CCN(CCC(O)c2ccc(C)cc2)CC1,test_scaffolds
COc1ccc(C(O)CCN2CCN(C(C)=O)CC2)cc1C,test_scaffolds
COc1ccc(C)cc1C(O)CCN1CCN(C(C)=O)CC1,test_scaffolds
CCOc1ccc(C(O)CCN2CCN(C(C)=O)CC2)cc1,test_scaffolds
N#CC(NC(=O)COc1ccc(Cl)cc1)c1cccs1,test_scaffolds
COC(=O)Cc1csc(COc2ccc3c(c2)OCO3)n1,test_scaffolds
COC(=O)c1sc(COc2ccc3c(c2)OCO3)nc1C,test_scaffolds
N#CC(NC(=O)Cc1c[nH]c2ccccc12)c1ccccc1F,test_scaffolds
N#CC(NC(=O)Cc1c[nH]c2ccccc12)c1ccc(F)cc1,test_scaffolds
Cc1cc(S(=O)(=O)NCC(=O)c2ccccc2)ccc1F,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)NCC(=O)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)CNS(=O)(=O)c2ccc(F)cc2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)c2ccc(F)cc2)cc1,test_scaffolds
Cc1cccc(S(=O)(=O)NCC(=O)c2ccc(F)cc2)c1,test_scaffolds
Cc1ccccc1S(=O)(=O)NCC(=O)c1ccc(F)cc1,test_scaffolds
Cc1cc(C(=O)CNS(=O)(=O)c2ccccc2)ccc1F,test_scaffolds
Cc1ccccc1OCC(=O)N1c2ccccc2C(=O)C12CC2,test_scaffolds
Cc1cccc(OCC(=O)N2c3ccccc3C(=O)C23CC3)c1,test_scaffolds
Cc1ccc(OCC(=O)N2c3ccccc3C(=O)C23CC3)cc1,test_scaffolds
N#Cc1c(N)nc2c(c1-c1ccc3c(c1)OCCO3)CCCC2,test_scaffolds
COc1ccc(C(=O)CCC(=O)NC2CCCCC2)cc1F,test_scaffolds
COc1ccc(F)cc1C(=O)CCC(=O)NC1CCCCC1,test_scaffolds
COc1cc(OC)cc(C(=O)NCC(O)c2cccs2)c1,test_scaffolds
COc1cccc(OC)c1C(=O)NCC(O)c1cccs1,test_scaffolds
COc1ccc(C(=O)NCC(O)c2cccs2)cc1OC,test_scaffolds
COC(=O)CCc1nc(-c2ccc(OC)c(OC)c2)cs1,test_scaffolds
COC(=O)CCc1nc(-c2cc(OC)ccc2OC)cs1,test_scaffolds
COC(=O)CCc1nc(-c2ccc(OC)cc2OC)cs1,test_scaffolds
COc1ccc(C(O)CNC(=O)C2CCCO2)cc1C(C)C,test_scaffolds
COc1ccc(C(C)C)cc1C(O)CNC(=O)C1CCCO1,test_scaffolds
CCOc1cc(C)c(C(O)CNC(=O)C2CCCO2)cc1C,test_scaffolds
COc1ccc(C(O)CCC(=O)N2CCN(C)CC2)cc1N,test_scaffolds
CCS(=O)(=O)N1CCCC1C(=O)c1ccc2c(c1)CCC2,test_scaffolds
O=C(CCC(O)c1ccccc1)Nc1ccc(F)c(Cl)c1,test_scaffolds
O=C(CCC(O)c1ccc(F)cc1)Nc1ccccc1Cl,test_scaffolds
O=C(CCC(O)c1ccc(F)cc1)Nc1cccc(Cl)c1,test_scaffolds
O=C(CCC(O)c1ccc(F)cc1)Nc1ccc(Cl)cc1,test_scaffolds
O=C(CCC(O)c1ccc(Cl)cc1)Nc1ccccc1F,test_scaffolds
O=C(CCC(O)c1ccc(Cl)cc1)Nc1ccc(F)cc1,test_scaffolds
O=C(CCC(O)c1ccc(Cl)cc1)Nc1cccc(F)c1,test_scaffolds
N#CC(Cc1ccc2c(c1)OCCO2)C(=O)Nc1ccccc1,test_scaffolds
N#CC(Cc1ccc2c(c1)OCO2)C(=O)NCc1ccccc1,test_scaffolds
N#Cc1ccccc1NCC(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
N#Cc1cccc(NCC(=O)c2ccc3c(c2)OCCCO3)c1,test_scaffolds
N#Cc1ccc(NCC(=O)c2ccc3c(c2)OCCCO3)cc1,test_scaffolds
N#Cc1c2c(cn(Cc3ccc4c(c3)OCO4)c1=O)CCCC2,test_scaffolds
CC(=O)N1CCN(C(=O)CCC(O)c2ccc(F)cc2)CC1,test_scaffolds
COc1ccc(CC(=O)N(C)C(C#N)c2ccccc2C)cc1,test_scaffolds
COc1ccc(CC(=O)N(C)C(C#N)c2cccc(C)c2)cc1,test_scaffolds
COc1ccc(CC(=O)N(C)C(C#N)c2ccc(C)cc2)cc1,test_scaffolds
CCOc1cccc(C(C#N)N(C)C(=O)Cc2ccccc2)c1,test_scaffolds
CCOc1ccc(C(C#N)N(C)C(=O)Cc2ccccc2)cc1,test_scaffolds
CCc1ccc(C(O)CCC(=O)Nc2ccccc2C#N)cc1,test_scaffolds
CCc1ccc(C(O)CCC(=O)Nc2cccc(C#N)c2)cc1,test_scaffolds
CCc1ccc(C(O)CCC(=O)Nc2ccc(C#N)cc2)cc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccccc2C#N)cc1C,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2cccc(C#N)c2)cc1C,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccc(C#N)cc2)cc1C,test_scaffolds
Cc1ccc(C)c(C(O)CCC(=O)Nc2ccccc2C#N)c1,test_scaffolds
Cc1ccc(C)c(C(O)CCC(=O)Nc2cccc(C#N)c2)c1,test_scaffolds
Cc1ccc(C)c(C(O)CCC(=O)Nc2ccc(C#N)cc2)c1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccccc2C#N)c(C)c1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2cccc(C#N)c2)c(C)c1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccc(C#N)cc2)c(C)c1,test_scaffolds
COc1cc(C)c(C)cc1-c1cc(C)n(C2CC2)c(=O)c1C#N,test_scaffolds
COc1cc(C)c(-c2cc(C)n(C3CC3)c(=O)c2C#N)cc1C,test_scaffolds
CCN1CCN(C(=O)CCC(O)c2ccc(F)c(C)c2)CC1,test_scaffolds
O=C(NCc1ncc(Cc2ccccc2)s1)c1ccccc1,test_scaffolds
Nc1cc(C(=O)CCC(=O)NC2CCCCC2)ccc1Cl,test_scaffolds
Cc1[nH]nc(-c2ccc3c(c2)OCCCO3)c1Br,test_scaffolds
O=C(CCC(O)c1cc(F)ccc1F)Nc1ccccc1F,test_scaffolds
O=C(CCC(O)c1cc(F)ccc1F)Nc1ccc(F)cc1,test_scaffolds
O=C(CCC(O)c1cc(F)ccc1F)Nc1cccc(F)c1,test_scaffolds
O=C(CCC(O)c1ccc(F)c(F)c1)Nc1ccccc1F,test_scaffolds
O=C(CCC(O)c1ccc(F)c(F)c1)Nc1ccc(F)cc1,test_scaffolds
O=C(CCC(O)c1ccc(F)c(F)c1)Nc1cccc(F)c1,test_scaffolds
COC(=O)CC(C)c1nc(-c2ccc(OC)c(F)c2)cs1,test_scaffolds
COC(=O)C(C)Cc1nc(-c2ccc(OC)c(F)c2)cs1,test_scaffolds
COC(=O)CC(C)c1nc(-c2cc(F)ccc2OC)cs1,test_scaffolds
COC(=O)C(C)Cc1nc(-c2cc(F)ccc2OC)cs1,test_scaffolds
O=C(CCOc1ccccc1)Nc1ccc(C(=O)C2CC2)cc1,test_scaffolds
O=C(CCc1ccc(O)cc1)Nc1cccc(C(=O)C2CC2)c1,test_scaffolds
O=C(CCc1cccc(O)c1)Nc1cccc(C(=O)C2CC2)c1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccccc2C#N)cc1N,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2cccc(C#N)c2)cc1N,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2ccc(C#N)cc2)cc1N,test_scaffolds
COc1ccc(CCCC(=O)Nc2ccccc2C#N)cc1N,test_scaffolds
COc1ccc(CCCC(=O)Nc2cccc(C#N)c2)cc1N,test_scaffolds
COc1ccc(CCCC(=O)Nc2ccc(C#N)cc2)cc1N,test_scaffolds
Cc1cc(C(O)CCCC(=O)NCC2CCCO2)ccc1F,test_scaffolds
CCN1CCN(C(=O)CCC(O)c2ccc(F)c(N)c2)CC1,test_scaffolds
CN1C(=O)CCc2cc(S(=O)(=O)N3CCNCC3)ccc21,test_scaffolds
Cc1ccc(C(=O)NCC(O)c2ccc3c(c2)CCC3)cc1C,test_scaffolds
O=C(CCc1ccccc1)NCC(O)c1ccc2c(c1)CCC2,test_scaffolds
Cc1ccccc1NC(=O)CCC(O)c1ccc2c(c1)CCC2,test_scaffolds
Cc1cccc(NC(=O)CCC(O)c2ccc3c(c2)CCC3)c1,test_scaffolds
Cc1ccc(NC(=O)CCC(O)c2ccc3c(c2)CCC3)cc1,test_scaffolds
CN(C(=O)CCC(O)c1ccc2c(c1)CCC2)c1ccccc1,test_scaffolds
O=C(CCCC(O)c1ccccc1)N1CCCc2ccccc21,test_scaffolds
O=C(CCCC(O)c1ccc2c(c1)CCC2)Nc1ccccc1,test_scaffolds
Cc1cccc(C(C)C)c1NCC(O)c1ccc2c(c1)CCC2,test_scaffolds
O=C(CNS(=O)(=O)c1cccc(Cl)c1)c1ccccc1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1Cl)c1ccccc1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1)c1ccc(Cl)cc1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NCC(=O)c1ccc(F)cc1,test_scaffolds
COc1ccc(CC(=O)NC(C#N)c2ccccc2)cc1OC,test_scaffolds
COc1ccc(CC(=O)NC(C#N)c2ccccc2OC)cc1,test_scaffolds
COc1ccc(CC(=O)NC(C#N)c2cccc(OC)c2)cc1,test_scaffolds
COc1ccc(CC(=O)NC(C#N)c2ccc(OC)cc2)cc1,test_scaffolds
COc1ccc(C(C#N)NC(=O)Cc2ccccc2)cc1OC,test_scaffolds
COc1ccc(OC)c(C(C#N)NC(=O)Cc2ccccc2)c1,test_scaffolds
COc1ccc(C(C#N)NC(=O)Cc2ccccc2)c(OC)c1,test_scaffolds
COc1ccc(-c2c(C)cn(C3CC3)c(=O)c2C#N)cc1OC,test_scaffolds
COc1ccc(OC)c(-c2c(C)cn(C3CC3)c(=O)c2C#N)c1,test_scaffolds
COc1ccc(-c2c(C)cn(C3CC3)c(=O)c2C#N)c(OC)c1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2ccccc2C#N)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2cccc(C#N)c2)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2ccc(C#N)cc2)cc1,test_scaffolds
COc1ccccc1C(O)CCC(=O)Nc1ccccc1C#N,test_scaffolds
COc1ccccc1C(O)CCC(=O)Nc1cccc(C#N)c1,test_scaffolds
COc1ccccc1C(O)CCC(=O)Nc1ccc(C#N)cc1,test_scaffolds
COc1cccc(C(O)CCC(=O)Nc2ccccc2C#N)c1,test_scaffolds
COc1cccc(C(O)CCC(=O)Nc2cccc(C#N)c2)c1,test_scaffolds
COc1cccc(C(O)CCC(=O)Nc2ccc(C#N)cc2)c1,test_scaffolds
COc1ccc(-c2cc(C)n(C3CC3)c(=O)c2C#N)cc1OC,test_scaffolds
COc1ccc(OC)c(-c2cc(C)n(C3CC3)c(=O)c2C#N)c1,test_scaffolds
COc1ccc(-c2cc(C)n(C3CC3)c(=O)c2C#N)c(OC)c1,test_scaffolds
COc1ccc(C(O)CCC(=O)N2CCN(C)CC2)cc1F,test_scaffolds
COc1ccc(F)cc1C(O)CCC(=O)N1CCN(C)CC1,test_scaffolds
CCOC(=O)N1CCN(CCC(O)c2ccc(F)cc2)CC1,test_scaffolds
COc1ccc(C(O)CCN2CCN(C(C)=O)CC2)cc1F,test_scaffolds
COc1ccc(F)cc1C(O)CCN1CCN(C(C)=O)CC1,test_scaffolds
CC(C)c1ccc(C(=O)CCC(=O)NCc2ccncc2)cc1,test_scaffolds
Cc1cc(C)c(C(=O)CCC(=O)NCc2ccncc2)c(C)c1,test_scaffolds
CC(=O)Nc1cccc(NCC(O)c2ccc3c(c2)CCC3)c1,test_scaffolds
CC(=O)Nc1ccc(NCC(O)c2ccc3c(c2)CCC3)cc1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CCCc1cccc(N)c1,test_scaffolds
CCN1CCN(C(=O)CCC(O)c2ccc(Cl)cc2)CC1,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1)c1cc(F)ccc1F,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1)c1ccc(F)c(F)c1,test_scaffolds
O=C(CNC(=O)c1ccccc1)c1ccc2c(c1)OCCCO2,test_scaffolds
O=C(c1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCO2,test_scaffolds
COCCNc1nc(-c2ccc3c(c2)OCO3)c(C)cc1C#N,test_scaffolds
O=C(Cc1ccc(F)cc1)NCC(=O)c1ccc2c(c1)CCC2,test_scaffolds
COc1ccccc1C(=O)NCC(O)c1ccc2c(c1)CCC2,test_scaffolds
COc1cccc(C(=O)NCC(O)c2ccc3c(c2)CCC3)c1,test_scaffolds
COc1ccc(C(=O)NCC(O)c2ccc3c(c2)CCC3)cc1,test_scaffolds
CCCc1ccc(C(=O)C2CCCN2C(=O)c2ccco2)cc1,test_scaffolds
Cc1cc(C)c(C(=O)C2CCCN2C(=O)c2ccco2)c(C)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCC(O)c2ccc(C)cc2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCC(O)c2ccc(C)cc2)cc1,test_scaffolds
Cc1cccc(C)c1NCC(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
CCN(CC(=O)c1ccc2c(c1)OCCCO2)c1ccccc1,test_scaffolds
COC(=O)c1ccccc1NCC(O)c1ccc2c(c1)CCC2,test_scaffolds
COC(=O)c1cccc(NCC(O)c2ccc3c(c2)CCC3)c1,test_scaffolds
COC(=O)c1ccc(NCC(O)c2ccc3c(c2)CCC3)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCCc2cccc(N)c2)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCCc2cccc(N)c2)cc1,test_scaffolds
CCc1cccc(CC)c1NC(=O)CCC(O)c1ccccc1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CCC(O)c1ccccc1,test_scaffolds
CCc1cccc(C)c1NC(=O)CCC(O)c1ccc(C)cc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2c(C)cc(C)cc2C)cc1,test_scaffolds
CCc1ccc(C(O)CCC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
CCc1ccc(C(O)CCC(=O)N(CC)c2ccccc2)cc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2c(C)cccc2C)cc1C,test_scaffolds
CCN(C(=O)CCC(O)c1ccc(C)c(C)c1)c1ccccc1,test_scaffolds
Cc1ccc(C)c(C(O)CCC(=O)Nc2c(C)cccc2C)c1,test_scaffolds
CCN(C(=O)CCC(O)c1cc(C)ccc1C)c1ccccc1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2c(C)cccc2C)c(C)c1,test_scaffolds
CCN(C(=O)CCC(O)c1ccc(C)cc1C)c1ccccc1,test_scaffolds
CCCc1ccc(C(O)CCC(=O)N(C)c2ccccc2)cc1,test_scaffolds
Cc1cc(C)c(C(O)CCC(=O)N(C)c2ccccc2)c(C)c1,test_scaffolds
COC(=O)CCc1nc(-c2ccc(OC)c(Cl)c2)cs1,test_scaffolds
COC(=O)CCc1nc(-c2cc(Cl)ccc2OC)cs1,test_scaffolds
O=C(CCCC(O)c1ccc(Cl)cc1)NCC1CCCO1,test_scaffolds
CN1CCN(C(=O)CCC(O)c2ccc(Cl)c(N)c2)CC1,test_scaffolds
O=C(CNC(=O)C1CCCO1)c1ccc(Br)cc1,test_scaffolds
O=C(Nc1ccc(Br)cc1)C1CCCCC1CO,test_scaffolds
O=C(Nc1ccccc1Br)C1CCCCC1CO,test_scaffolds
O=C(Nc1cccc(Br)c1)C1CCCCC1CO,test_scaffolds
CC(CCO)c1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
CC(CO)Cc1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
CCOc1cccc(C(C#N)NC(=O)Cc2ccc(F)cc2)c1,test_scaffolds
CCOc1ccc(C(C#N)NC(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(CC(=O)N(C)C(C#N)c2ccccc2F)cc1,test_scaffolds
COc1ccc(CC(=O)N(C)C(C#N)c2ccc(F)cc2)cc1,test_scaffolds
COc1ccccc1C(C#N)N(C)C(=O)Cc1ccc(F)cc1,test_scaffolds
COc1cccc(C(C#N)N(C)C(=O)Cc2ccc(F)cc2)c1,test_scaffolds
COc1ccc(C(C#N)N(C)C(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
Cc1cc(C(O)CCC(=O)Nc2ccccc2C#N)ccc1F,test_scaffolds
Cc1cc(C(O)CCC(=O)Nc2cccc(C#N)c2)ccc1F,test_scaffolds
Cc1cc(C(O)CCC(=O)Nc2ccc(C#N)cc2)ccc1F,test_scaffolds
CCN1CCN(C(=O)CCC(O)c2cc(F)ccc2F)CC1,test_scaffolds
CCN1CCN(C(=O)CCC(O)c2ccc(F)c(F)c2)CC1,test_scaffolds
O=C(CCOc1ccccc1)c1ccc(C2OCCCO2)cc1,test_scaffolds
COc1ccc(C(=O)CCC(=O)NCc2ccncc2)cc1C,test_scaffolds
COc1ccc(C)cc1C(=O)CCC(=O)NCc1ccncc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCC(O)c2ccccc2)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCC(O)c2ccccc2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCC(O)c2cccc(N)c2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCC(O)c2cccc(N)c2)cc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)CCCc1cccc(N)c1,test_scaffolds
COC(=O)c1cccc(NC(=O)CCCc2cccc(N)c2)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)CCCc2cccc(N)c2)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2,test_scaffolds
COc1ccc(CCn2cc(C)c(C)c(C#N)c2=O)cc1OC,test_scaffolds
COc1ccc(CCn2c(C)cc(C)c(C#N)c2=O)cc1OC,test_scaffolds
COc1ccc(OC)c(CCn2cc(C)c(C)c(C#N)c2=O)c1,test_scaffolds
COc1ccc(OC)c(CCn2c(C)cc(C)c(C#N)c2=O)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)CCC(O)c1cccc(N)c1,test_scaffolds
CC(C)c1ccccc1NC(=O)CCC(O)c1cccc(N)c1,test_scaffolds
CC(C)c1ccc(NC(=O)CCC(O)c2cccc(N)c2)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)CCC(O)c2cccc(N)c2)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)CCC(O)c2ccc(C)c(N)c2)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)CCC(O)c2ccc(C)c(N)c2)c1,test_scaffolds
Cc1ccc(NC(=O)CCC(O)c2ccc(C)c(N)c2)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)CCC(O)c2ccc(C)c(N)c2)c1,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2c(C)cccc2C)cc1N,test_scaffolds
Cc1ccc(C(O)CCC(=O)Nc2cccc(C)c2C)cc1N,test_scaffolds
CCc1ccccc1NC(=O)CCC(O)c1ccc(C)c(N)c1,test_scaffolds
CCc1ccc(NC(=O)CCC(O)c2ccc(C)c(N)c2)cc1,test_scaffolds
CCN(C(=O)CCC(O)c1ccc(C)c(N)c1)c1ccccc1,test_scaffolds
COc1ccc(CCCC(=O)Nc2c(C)cccc2C)cc1N,test_scaffolds
CCN(C(=O)CCCc1ccc(OC)c(N)c1)c1ccccc1,test_scaffolds
N#Cc1ccccc1NC(=O)CCC(O)c1ccc(F)c(N)c1,test_scaffolds
N#Cc1cccc(NC(=O)CCC(O)c2ccc(F)c(N)c2)c1,test_scaffolds
N#Cc1ccc(NC(=O)CCC(O)c2ccc(F)c(N)c2)cc1,test_scaffolds
O=C(CCCC(O)c1cc(F)ccc1F)NCC1CCCO1,test_scaffolds
O=C(CCCC(O)c1ccc(F)c(F)c1)NCC1CCCO1,test_scaffolds
COc1ccc(C(C)=O)cc1NC(=O)CCOc1ccccc1,test_scaffolds
COc1ccc(C(=O)C2CCCN2C(=O)c2ccco2)cc1C,test_scaffolds
COc1ccc(C)cc1C(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
CCOc1ccc(C(=O)C2CCCN2C(=O)c2ccco2)cc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)CCC(O)c1ccccc1,test_scaffolds
COC(=O)c1cccc(NC(=O)CCC(O)c2ccccc2)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)CCC(O)c2ccccc2)cc1,test_scaffolds
O=C(CCC(O)c1ccc2c(c1)OCCO2)Nc1ccccc1,test_scaffolds
O=C(CCCC(O)c1ccccc1)Nc1ccc2c(c1)OCO2,test_scaffolds
COc1ccccc1NCC(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
COc1cccc(NCC(=O)c2ccc3c(c2)OCCCO3)c1,test_scaffolds
COc1ccc(C(=O)CCC(=O)NCc2ccncc2)cc1N,test_scaffolds
O=C(CCC(O)c1ccc2c(c1)CCC2)Nc1ccccc1F,test_scaffolds
O=C(CCC(O)c1ccc2c(c1)CCC2)Nc1ccc(F)cc1,test_scaffolds
O=C(CCC(O)c1ccc2c(c1)CCC2)Nc1cccc(F)c1,test_scaffolds
CC(C)Oc1ccccc1NC(=O)CCC(O)c1ccccc1,test_scaffolds
CC(C)Oc1ccc(NC(=O)CCC(O)c2ccccc2)cc1,test_scaffolds
CCOc1ccccc1NC(=O)CCC(O)c1ccc(C)cc1,test_scaffolds
CCOc1ccc(NC(=O)CCC(O)c2ccc(C)cc2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)CCC(O)c1ccc(C)cc1,test_scaffolds
CCc1ccc(C(O)CCC(=O)Nc2ccccc2OC)cc1,test_scaffolds
CCc1ccc(C(O)CCC(=O)Nc2cccc(OC)c2)cc1,test_scaffolds
CCc1ccc(C(O)CCC(=O)Nc2ccc(OC)cc2)cc1,test_scaffolds
COc1ccccc1NC(=O)CCC(O)c1ccc(C)c(C)c1,test_scaffolds
COc1cccc(NC(=O)CCC(O)c2ccc(C)c(C)c2)c1,test_scaffolds
COc1ccc(NC(=O)CCC(O)c2ccc(C)c(C)c2)cc1,test_scaffolds
COc1ccccc1NC(=O)CCC(O)c1cc(C)ccc1C,test_scaffolds
COc1cccc(NC(=O)CCC(O)c2cc(C)ccc2C)c1,test_scaffolds
COc1ccc(NC(=O)CCC(O)c2cc(C)ccc2C)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2ccc(C)cc2C)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2cc(C)ccc2C)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2ccc(C)c(C)c2)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2cc(C)cc(C)c2)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2cccc(C)c2C)cc1,test_scaffolds
CCc1ccccc1NC(=O)CCC(O)c1ccc(OC)cc1,test_scaffolds
CCc1ccc(NC(=O)CCC(O)c2ccc(OC)cc2)cc1,test_scaffolds
CCN(C(=O)CCC(O)c1ccc(OC)cc1)c1ccccc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2ccccc2C)cc1C,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2cccc(C)c2)cc1C,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2ccc(C)cc2)cc1C,test_scaffolds
COc1ccc(C(O)CCC(=O)N(C)c2ccccc2)cc1C,test_scaffolds
COc1ccc(C)cc1C(O)CCC(=O)Nc1ccccc1C,test_scaffolds
COc1ccc(C)cc1C(O)CCC(=O)Nc1cccc(C)c1,test_scaffolds
COc1ccc(C)cc1C(O)CCC(=O)Nc1ccc(C)cc1,test_scaffolds
COc1ccc(C)cc1C(O)CCC(=O)N(C)c1ccccc1,test_scaffolds
COc1ccccc1C(O)CCC(=O)Nc1ccc(C)cc1C,test_scaffolds
COc1ccccc1C(O)CCC(=O)Nc1cc(C)ccc1C,test_scaffolds
COc1ccccc1C(O)CCC(=O)Nc1ccc(C)c(C)c1,test_scaffolds
COc1ccccc1C(O)CCC(=O)Nc1cc(C)cc(C)c1,test_scaffolds
COc1ccccc1C(O)CCC(=O)Nc1c(C)cccc1C,test_scaffolds
COc1ccccc1C(O)CCC(=O)Nc1cccc(C)c1C,test_scaffolds
CCc1ccccc1NC(=O)CCC(O)c1ccccc1OC,test_scaffolds
CCc1ccc(NC(=O)CCC(O)c2ccccc2OC)cc1,test_scaffolds
CCN(C(=O)CCC(O)c1ccccc1OC)c1ccccc1,test_scaffolds
COc1cccc(C(O)CCC(=O)Nc2ccc(C)cc2C)c1,test_scaffolds
COc1cccc(C(O)CCC(=O)Nc2cc(C)ccc2C)c1,test_scaffolds
COc1cccc(C(O)CCC(=O)Nc2ccc(C)c(C)c2)c1,test_scaffolds
COc1cccc(C(O)CCC(=O)Nc2cc(C)cc(C)c2)c1,test_scaffolds
COc1cccc(C(O)CCC(=O)Nc2c(C)cccc2C)c1,test_scaffolds
COc1cccc(C(O)CCC(=O)Nc2cccc(C)c2C)c1,test_scaffolds
CCc1ccccc1NC(=O)CCC(O)c1cccc(OC)c1,test_scaffolds
CCc1ccc(NC(=O)CCC(O)c2cccc(OC)c2)cc1,test_scaffolds
CCN(C(=O)CCC(O)c1cccc(OC)c1)c1ccccc1,test_scaffolds
COc1ccccc1NC(=O)CCC(O)c1ccc(C)cc1C,test_scaffolds
COc1cccc(NC(=O)CCC(O)c2ccc(C)cc2C)c1,test_scaffolds
COc1ccc(NC(=O)CCC(O)c2ccc(C)cc2C)cc1,test_scaffolds
COc1cc(C)c(C)cc1C(O)CCC(=O)Nc1ccccc1,test_scaffolds
COc1cc(C)c(C(O)CCC(=O)Nc2ccccc2)cc1C,test_scaffolds
CCOc1ccc(C(O)CCC(=O)Nc2ccccc2C)cc1,test_scaffolds
CCOc1ccc(C(O)CCC(=O)Nc2cccc(C)c2)cc1,test_scaffolds
CCOc1ccc(C(O)CCC(=O)N(C)c2ccccc2)cc1,test_scaffolds
COc1ccc(OC)c(NCC(O)c2ccc3c(c2)CCC3)c1,test_scaffolds
O=C(NCC(O)c1ccc(Br)cc1)C1CCCO1,test_scaffolds
COc1ccc(-c2csc(CCO)n2)cc1Br,test_scaffolds
COc1ccc(Br)cc1-c1csc(CCO)n1,test_scaffolds
CCOc1ccccc1NC(=O)CCC(O)c1cccc(N)c1,test_scaffolds
CCOc1ccc(NC(=O)CCC(O)c2cccc(N)c2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)CCC(O)c1cccc(N)c1,test_scaffolds
COc1ccccc1NC(=O)CCC(O)c1ccc(C)c(N)c1,test_scaffolds
COc1cccc(NC(=O)CCC(O)c2ccc(C)c(N)c2)c1,test_scaffolds
COc1ccc(NC(=O)CCC(O)c2ccc(C)c(N)c2)cc1,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2ccccc2C)cc1N,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2cccc(C)c2)cc1N,test_scaffolds
COc1ccc(C(O)CCC(=O)Nc2ccc(C)cc2)cc1N,test_scaffolds
COc1ccc(C(O)CCC(=O)N(C)c2ccccc2)cc1N,test_scaffolds
COc1ccc(OC)c(NC(=O)CCCc2cccc(N)c2)c1,test_scaffolds
COc1ccc(NC(=O)CCCc2cccc(N)c2)c(OC)c1,test_scaffolds
COc1ccc(NC(=O)CCCc2cccc(N)c2)cc1OC,test_scaffolds
COc1ccc(CCCC(=O)Nc2ccccc2OC)cc1N,test_scaffolds
COc1cccc(NC(=O)CCCc2ccc(OC)c(N)c2)c1,test_scaffolds
COc1ccc(NC(=O)CCCc2ccc(OC)c(N)c2)cc1,test_scaffolds
COc1ccc(C(O)CNCc2ccncc2)cc1C(C)(C)C,test_scaffolds
COc1ccc(C(C)(C)C)cc1C(O)CNCc1ccncc1,test_scaffolds
COc1ccccc1C(C#N)NC(=O)Cc1ccc(Cl)cc1,test_scaffolds
COc1cccc(C(C#N)NC(=O)Cc2ccc(Cl)cc2)c1,test_scaffolds
COc1ccc(C(C#N)NC(=O)Cc2ccc(Cl)cc2)cc1,test_scaffolds
COc1ccc(CC(=O)NC(C#N)c2ccccc2Cl)cc1,test_scaffolds
COc1ccc(CC(=O)NC(C#N)c2cccc(Cl)c2)cc1,test_scaffolds
COc1ccc(CC(=O)NC(C#N)c2ccc(Cl)cc2)cc1,test_scaffolds
N#Cc1ccccc1NC(=O)CCC(O)c1ccc(Cl)cc1,test_scaffolds
N#Cc1cccc(NC(=O)CCC(O)c2ccc(Cl)cc2)c1,test_scaffolds
N#Cc1ccc(NC(=O)CCC(O)c2ccc(Cl)cc2)cc1,test_scaffolds
COc1ccc(-c2cc(C)n(C3CC3)c(=O)c2C#N)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1-c1cc(C)n(C2CC2)c(=O)c1C#N,test_scaffolds
COc1cccc(N2CCN(C(=O)C3CCCO3)CC2)c1,test_scaffolds
COc1cccc(N2CCN(C(=O)C3CC=CCC3)CC2)c1,test_scaffolds
CN(Cc1ccccc1F)C(=O)Cc1cccc(F)c1,test_scaffolds
COc1ccccc1CC(=O)N(C)Cc1ccccc1F,test_scaffolds
CN(Cc1ccccc1F)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2ccccc2F)cc1,test_scaffolds
CN(Cc1ccccc1F)C(=O)Cc1ccc(F)cc1,test_scaffolds
CN(Cc1ccccc1F)C(=O)Cc1ccccc1F,test_scaffolds
COc1cccc(CC(=O)N(C)Cc2ccccc2F)c1,test_scaffolds
COc1ccccc1CC(=O)N(C)Cc1ccccc1Cl,test_scaffolds
CN(Cc1ccccc1Cl)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2cccc(F)c2)c(OC)c1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2ccc(F)cc2)c(OC)c1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2ccccc2F)c(OC)c1,test_scaffolds
COc1ccc(CN(C)C(=O)C2CC2C)c(OC)c1,test_scaffolds
COc1ccc(O)c(C(=O)NCCc2cccs2)c1,test_scaffolds
Cn1cc(Br)cc1C(=O)NCCOc1ccccc1,test_scaffolds
Cc1ccccc1CNC(=O)c1cc(Br)cn1C,test_scaffolds
Cc1cccc(OCCNC(=O)c2cc(Br)cn2C)c1,test_scaffolds
N#Cc1c(Cl)cccc1-n1cnc2ccccc21,test_scaffolds
Cc1cc(Cl)ccc1OC(=O)C1CC(=O)N(Cc2ccco2)C1,test_scaffolds
Cc1cc(OC(=O)C2CC(=O)N(Cc3ccco3)C2)ccc1Cl,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3ccc(Cl)c(C)c3)nc2n1,test_scaffolds
Cc1cc(OC(=O)c2nc3nccc(C)n3n2)ccc1Cl,test_scaffolds
CCCNC(=O)CCc1nc2ccccc2n1-c1ccccc1,test_scaffolds
CCc1cccc(NC(=O)C(C)NS(=O)(=O)c2ccccc2)c1,test_scaffolds
CCc1cccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1,test_scaffolds
O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(Cc2ccco2)C1,test_scaffolds
CC1CCc2sc(C(=O)NCc3nc4ccccc4[nH]3)cc2C1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)NCc3nc4ccccc4[nH]3)cc2)n1,test_scaffolds
O=C(Cn1cncn1)N(CCc1ccccc1)Cc1ccccc1,test_scaffolds
Cc1nc(CC(=O)N=c2[nH]c3ccccc3s2)cs1,test_scaffolds
Cc1csc(=NC(=O)c2cc(-n3cnnn3)ccc2Cl)[nH]1,test_scaffolds
CCc1ccc(OC(=O)C(C)NC(=O)c2ccccc2)cc1,test_scaffolds
CCc1ccc(OC(=O)c2cc(NC(C)=O)cc(NC(C)=O)c2)cc1,test_scaffolds
CCc1ccc(OC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1,test_scaffolds
CN(Cc1ccc(Cl)cc1Cl)C(=O)C1CC1,test_scaffolds
CCOc1ccc(C(C)NC(=O)C2CC2)cc1OCC,test_scaffolds
CCOc1ccc(C(C)NC(=O)C2CC2C)cc1OCC,test_scaffolds
CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CC1,test_scaffolds
CC1CC1C(=O)N(C)Cc1ccc(C(F)(F)F)cc1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1ccc(F)cc1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1ccc(Cl)cc1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1sccc1C,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1ccc(C)s1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1cccc(Cl)c1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)C1CC1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1ccccc1F,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1ccccc1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1ccc(C)cc1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1ccc(C#N)cc1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)C1CCC1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1ccccc1C,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1cccc(OC)c1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1cccc(F)c1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1cccs1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1ccc(F)cc1F,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)C1CC1C,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1cccc(C)c1,test_scaffolds
CN(CC1COc2ccccc2O1)C(=O)C1CCN(C(N)=O)CC1,test_scaffolds
CCCCC(=O)N1CCN(Cc2cc(OC)ccc2OC)CC1,test_scaffolds
COc1ccc(OC)c(CN2CCN(C(=O)C(C)C)CC2)c1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(OC)ccc2OC)CC1,test_scaffolds
COc1ccc(OC)c(CN2CCN(C(=O)CC(C)(C)C)CC2)c1,test_scaffolds
CCCC(C)C(=O)N1CCN(Cc2cc(OC)ccc2OC)CC1,test_scaffolds
COc1ccc(OC)c(CN2CCN(C(=O)CCC(C)C)CC2)c1,test_scaffolds
COc1ccc(OC)c(CN2CCN(C(=O)C3CCCO3)CC2)c1,test_scaffolds
COc1ccc(OC)c(CN2CCN(C(=O)C(C)(C)C)CC2)c1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)C1CC(=O)N(Cc2ccco2)C1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1cccc(NC(C)=O)c1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)CCOc1ccccc1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)CCOc1cc(C)ccc1C,test_scaffolds
CN(Cc1cccnc1)C(=O)Cc1ccc2ccccc2c1,test_scaffolds
CN(Cc1cccnc1)C(=O)CCc1ccc(-c2ccccc2)o1,test_scaffolds
CN(Cc1cccnc1)C(=O)CCc1c[nH]c2ccccc12,test_scaffolds
CN(Cc1cccnc1)C(=O)c1cc2ccccc2oc1=O,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)Cc1cccc(F)c1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)Cc1ccccc1F,test_scaffolds
O=C(CCNc1ccccc1)c1cc2ccccc2oc1=O,test_scaffolds
COc1ccc(C(C#N)N2CCCCCC2)cc1OC,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCCC(=O)N2CCCCC2C)c1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCCC2C)cc1C,test_scaffolds
Cc1cccc(C)c1NC(=O)c1nn(CC(C)C)c(=O)c2ccccc12,test_scaffolds
Cc1cccc(C)c1NC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CCOc1ccccc1OC(=O)C1CC(=O)N(Cc2ccco2)C1,test_scaffolds
CCOc1ccccc1OC(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
CCOc1ccccc1OC(=O)c1ccc(CNC(N)=O)cc1,test_scaffolds
CCOc1ccccc1OC(=O)c1cccc(NC(C)=O)c1,test_scaffolds
CCOc1ccccc1OC(=O)c1nc2nc(C)cc(C)n2n1,test_scaffolds
CCOc1ccccc1OC(=O)c1nc2nccc(C)n2n1,test_scaffolds
COC(=O)CCNC(=O)c1c2c(nc3ccc(C)cc13)CCCC2,test_scaffolds
O=C(Nc1ccc(N2CCNC2=O)cc1)c1cnccn1,test_scaffolds
COC(=O)CCSc1nc2c(cc1C#N)CCCC2,test_scaffolds
CN(C)C(=O)CNc1nc2c(cc1C#N)CCCC2,test_scaffolds
CNC(=O)CN(C)c1nc2c(cc1C#N)CCCC2,test_scaffolds
COC(=O)CCNC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
CC(C)n1nccc1NC(=O)CCCOc1ccccc1,test_scaffolds
O=C(NCCCSc1ccc(F)cc1)C1CC1,test_scaffolds
CC1CC1C(=O)NCCCSc1ccc(F)cc1,test_scaffolds
CC(=O)NCCNC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
CSc1nc(C(=O)Nc2ccc3oc(C)nc3c2)c2ccccn12,test_scaffolds
Cc1nc2cc(NC(=O)CCNC(=O)OCC(F)(F)F)ccc2o1,test_scaffolds
Cn1ncc2c(NCc3ccccc3N3CCCC3)ncnc21,test_scaffolds
CCN(CCn1cccn1)CC1COc2ccccc2O1,test_scaffolds
Fc1ccc(CN2CCN(CCn3cccn3)CC2)c(Cl)c1,test_scaffolds
CC(C)(CNC(=O)c1cccc(NC(=O)C2CC2)c1)N1CCOCC1,test_scaffolds
Cc1nc2cc(NC(=O)c3ccc(=O)[nH]c3)ccc2n1-c1ccccc1,test_scaffolds
CS(=O)(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1F,test_scaffolds
CC(C)(C)c1nnnn1CC(O)c1ccc(C(F)(F)F)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2CO)c1C,test_scaffolds
COc1ccccc1CC(=O)NCc1ccccc1CO,test_scaffolds
CCC(C(=O)NCc1ccccc1CO)c1ccccc1,test_scaffolds
O=C(Cc1ccccc1F)NCc1ccccc1CO,test_scaffolds
O=C(CCCc1c[nH]c2ccccc12)NCc1ccccc1CO,test_scaffolds
Cc1nc(-c2ccsc2)sc1C(=O)NCc1ccccc1CO,test_scaffolds
CC(C)Cc1ccc(CC(=O)NCc2ccccc2CO)cc1,test_scaffolds
O=C(CCN1C(=O)COc2ccccc21)NCc1ccccc1CO,test_scaffolds
Cc1[nH]c(C(=O)NCc2ccccc2CO)c(C)c1C(=O)OC(C)C,test_scaffolds
CCc1[nH]c(C(=O)NCc2ccccc2CO)c(C)c1C(=O)OC,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)NCc2ccccc2CO)c1C,test_scaffolds
CN(C(=O)C1(C#N)CCCCC1)c1cccc(F)c1,test_scaffolds
C#CCN1CCC(C(=O)N(CC)Cc2ccc3c(c2)OCCO3)CC1,test_scaffolds
Cc1cc(C(=O)COC(=O)c2ccc3c(c2)COC3)c(C)n1C1CC1,test_scaffolds
Cc1nc2ccc(NC(=O)CNc3ccc(C#N)cc3)cc2s1,test_scaffolds
C#CCN1CCC(C(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)CC1,test_scaffolds
C#CCN1CCC(C(=O)N(C)C2CCc3ccccc32)CC1,test_scaffolds
C#CCN1CCC(C(=O)N(C)CC(=O)Nc2cccc(F)c2)CC1,test_scaffolds
CC(=O)NCC(=O)NCC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1,test_scaffolds
COCCOC(=O)c1ccc(-n2c(C)c[nH]c2=O)cc1,test_scaffolds
O=C(CCC(=O)c1ccccc1)NCc1ccc2c(c1)OCCO2,test_scaffolds
NC(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCCO3)CC1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NCc2ccc3c(c2)OCCO3)cc1,test_scaffolds
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Oc2ccc(C)cc2C)c1,test_scaffolds
Cc1ccc(OC(=O)C2CC(=O)N(Cc3ccco3)C2)c(C)c1,test_scaffolds
N#CC1(NC(=O)Cc2cccc(Br)c2)CCCC1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)Cc1cccc(Br)c1,test_scaffolds
CC(NC(=O)C(NC(=O)c1ccco1)C(C)C)c1ccccc1Cl,test_scaffolds
Oc1ccccc1SCc1nnc(-c2cccs2)o1,test_scaffolds
COC(=O)c1occc1CSc1ccccc1O,test_scaffolds
CC(C)(C)c1nc(CSc2ccccc2O)no1,test_scaffolds
COC(=O)c1cc(CSc2ccccc2O)oc1C,test_scaffolds
COC(=O)c1ccc(CSc2ccccc2O)o1,test_scaffolds
Cc1sc2nc(CSc3ccccc3O)nc(N)c2c1C,test_scaffolds
CC(C)c1nc(CSc2ccccc2O)no1,test_scaffolds
CCCc1nc(CSc2ccccc2O)no1,test_scaffolds
COC(=O)C1CCCN1Cc1noc(C(C)C)n1,test_scaffolds
COC(=O)C1CCCN1CCSc1ccccc1F,test_scaffolds
COC(=O)C1CCCN1Cc1noc(CC(C)C)n1,test_scaffolds
Cc1ccc(CNC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)s1,test_scaffolds
CCC1CCCN(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)C1,test_scaffolds
COC(=O)CN(Cc1csc(-c2ccco2)n1)C(C)C,test_scaffolds
CCOC(=O)CN(C)Cc1csc(-c2ccco2)n1,test_scaffolds
CCOC(=O)CN(C)Cc1cc(F)cc2cccnc12,test_scaffolds
O=C(NCc1ccccc1F)NCc1ccccc1CO,test_scaffolds
O=C(NCc1ccc(F)cc1)NCc1ccccc1CO,test_scaffolds
CN(c1ccccc1)C1CCN(C(=O)Nc2nncs2)CC1,test_scaffolds
Cc1cccc(C(=O)NC(C)C(=O)Nc2ccc3c(c2)OCO3)c1,test_scaffolds
Cc1noc(C)c1CSc1ccccc1C(=O)N1CCCCC1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)CCOc2ccccc2F)cc1,test_scaffolds
CS(=O)(=O)c1ccccc1C(=O)N1CCCc2ccccc21,test_scaffolds
NC(=O)NCc1ccc(C(=O)N2CCCc3ccccc32)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)cc1,test_scaffolds
CN1CCN(C(=O)c2sccc2-c2ccccc2)CC1,test_scaffolds
COCCNC(=O)c1cccnc1Sc1ccc(C)cc1C,test_scaffolds
COCCNC(=O)CCc1nc2ccccc2n1-c1ccccc1,test_scaffolds
CNC(=O)c1cc(NC(=O)NCCc2ccc(C)cc2C)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)NC(C)Cc2ccc(O)cc2)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)N(C)CCc2ccc(F)cc2)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)NC(C)Cc2ccccc2F)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)N(CC(C)C)C2CC2)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)Nc2cnn(C(C)(C)C)c2)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)Nc2cnn(C)c2)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)NCCc2ccccc2Cl)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)NC2CCC(C)CC2)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)NCCc2ccc(Cl)cc2)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)NCCc2ccc(F)cc2)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)NC2CCCCC2C)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)NC2CC2)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)N2CCCCCC2)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)NCC2CCCO2)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)NCCc2cccc(F)c2)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)NCCc2ccccc2F)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)NCCc2ccccc2OC)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)NCCOc2ccccc2)ccc1F,test_scaffolds
CCC1CCCCN1C(=O)c1nc(C(C)C)ncc1Cl,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)N2CCCCC2C)n1,test_scaffolds
CCCN(CC1CC1)C(=O)c1nc(C(C)C)ncc1Cl,test_scaffolds
Cc1cc(C)nc(SCC(O)c2ccccc2)n1,test_scaffolds
COc1ccc(C#N)cc1NC(=O)N1CCCCCC1,test_scaffolds
O=C(CNC(=O)NCc1nnc2ccccn12)Nc1ccc(F)cc1,test_scaffolds
COc1ccc(OCCCC(=O)N2CC(C)OC(C)C2)cc1,test_scaffolds
CCOc1ccccc1OCCCC(=O)N1CC(C)OC(C)C1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)N(C)CC2CC2)n1,test_scaffolds
CCOC1CCCN(C(=O)c2nc(C(C)C)ncc2Cl)C1,test_scaffolds
Cc1nc(CN(C)C(=O)c2nc(C(C)C)ncc2Cl)cs1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)N2CCCCC2)n1,test_scaffolds
CC1CCCN(C(=O)c2nc(C(C)C)ncc2Cl)C1,test_scaffolds
CC1CCN(C(=O)c2nc(C(C)C)ncc2Cl)CC1,test_scaffolds
CCC1CCCN(C(=O)c2nc(C(C)C)ncc2Cl)C1,test_scaffolds
Cc1nccc(CNC(=O)NCc2ccccc2OC(C)C)n1,test_scaffolds
CN(Cc1ccccc1)C(=O)Cc1ccccc1Cl,test_scaffolds
CN(Cc1ccccc1)C(=O)Cc1ccc(F)cc1,test_scaffolds
CN(Cc1ccccc1)C(=O)Cc1ccccc1F,test_scaffolds
Cc1cc(C)n(CCCNC(=O)NCc2cccc3c2OCO3)n1,test_scaffolds
O=C(CN1CCCS1(=O)=O)c1sccc1Br,test_scaffolds
Cc1ccc(C(=O)CN2CCCS2(=O)=O)s1,test_scaffolds
O=S(=O)(Cc1ncc(-c2ccccc2)o1)c1ccccn1,test_scaffolds
Cn1c(C2CC2)nnc1S(=O)(=O)Cc1ncc(-c2ccccc2)o1,test_scaffolds
O=S(=O)(Cc1ncc(-c2ccccc2)o1)c1ncccc1Cl,test_scaffolds
O=C1CCN(CC(=O)c2sccc2Br)CC1,test_scaffolds
O=C1CCN(CC(=O)c2ccc3c(c2)CCC3)CC1,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccccc2)CC1=O,test_scaffolds
CC(C)(C)C(=O)COc1ccc2c(c1)CCCC2=O,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)N(C)Cc2cccnc2)n1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)N2CCCCC2C(N)=O)n1,test_scaffolds
O=C(Cc1cccc(O)c1)Nc1cnc2ccccc2c1,test_scaffolds
N#Cc1ccc(CNC(=O)Cc2cccc(O)c2)cc1,test_scaffolds
Cc1cnn(CCC(=O)N2CCC(Nc3ccccc3)CC2)c1,test_scaffolds
Cc1ccc(O)c(NC(=O)c2cccc(NC(=O)c3cccnc3)c2)c1,test_scaffolds
Cc1ccc(O)c(NC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)c1,test_scaffolds
Cc1[nH]ncc1CCCNc1ccc(N)cc1Cl,test_scaffolds
Cc1ncsc1C(=O)NCCCc1cn[nH]c1C,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)c1cc2ccccc2o1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)c1ccc2c(c1)CCO2,test_scaffolds
Cc1nc(C)c(C(=O)NCCCc2cn[nH]c2C)s1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)c1cc2ccccc2[nH]1,test_scaffolds
O=S(=O)(C1CCOCC1)N1CCN(CCO)CC1,test_scaffolds
N#CC(C(=O)c1cnn(-c2ccccc2Cl)c1)c1ccccn1,test_scaffolds
N#CC(C(=O)C1CC1c1cccc(Cl)c1)c1ccccn1,test_scaffolds
CCOc1ccccc1C(C)OC(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
CC(=O)c1cc(Cl)ccc1OCc1noc(C(C)C)n1,test_scaffolds
CCCc1nc(COc2ccc(Cl)cc2C(C)=O)no1,test_scaffolds
CC(=O)c1cc(Cl)ccc1OCc1nccn1C,test_scaffolds
CC(O)c1cc(Cl)ccc1OCCN1CCNC1=O,test_scaffolds
CC(O)c1cc(Cl)ccc1OCc1nccn1C,test_scaffolds
Cc1nc(COc2ccc(Cl)cc2C(C)O)no1,test_scaffolds
Nc1ncccc1C(=O)Nc1cccc2cccnc12,test_scaffolds
Cc1ccc(CNC(=O)COc2ccccc2N)s1,test_scaffolds
Cc1ccc(Cn2ccc3c2CC(C)(C)CC3O)s1,test_scaffolds
Nc1ccc2c(c1)oc(=O)n2CCC(=O)NC1CC1,test_scaffolds
COc1ccc(NC(=O)C2COCCO2)c(N)c1,test_scaffolds
CCc1ccc(NC(=O)C2COCCO2)cc1N,test_scaffolds
CS(=O)(=O)c1ccc2nc(-c3ccccn3)[nH]c2c1,test_scaffolds
CCn1nnnc1SC(C(=O)NCc1cccnc1)C(C)C,test_scaffolds
Cn1cc(S(=O)(=O)NC(C#N)C2CCCCC2)cn1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Cn2cc(C)c3ccccc32)c1,test_scaffolds
Cc1cn(CC(=O)Nc2ccc(C#N)cc2)c2ccccc12,test_scaffolds
Cc1cccc(C)c1NC(=O)Cn1cc(C)c2ccccc21,test_scaffolds
CCCn1cc(S(=O)(=O)N2CCC(=O)CC2)nc1C,test_scaffolds
CCC(NC(=O)c1cc(Br)cn1C)c1ccccc1,test_scaffolds
Cc1ccc(C#N)cc1NC(=O)NC1CCCCC1,test_scaffolds
C1=COC(CNc2ccccc2-n2cccn2)CC1,test_scaffolds
COC(=O)C(NCc1cccs1)C1CCCC1,test_scaffolds
Cc1ncsc1CCNc1ccc2c(c1)CCC2,test_scaffolds
Cc1ncsc1CCNC1CCc2ccccc21,test_scaffolds
O=C(NCCNC(=O)C1CC1)c1cnc(-c2ccccc2Cl)s1,test_scaffolds
COc1ccc(C(=O)Nc2ccn(C)n2)cc1-c1ccccc1,test_scaffolds
Cc1cn(CC(=O)Nc2cccc(S(C)(=O)=O)c2)c2ccccc12,test_scaffolds
CCc1[nH]nc(C(=O)NC(C)c2cccnc2)c1N,test_scaffolds
CCc1[nH]nc(C(=O)NCCC2CCCCC2)c1N,test_scaffolds
COc1cc(CNC(=O)c2ccn(-c3ccccc3Cl)n2)ccn1,test_scaffolds
CCc1nc(C)c(C(=O)NCc2ccc(Cn3cncn3)cc2)s1,test_scaffolds
CCc1nc(C)c(C(=O)N(CCOC)C2CCCC2)s1,test_scaffolds
Cc1cc(NC(=O)CCCOc2ccccc2Cl)n(C)n1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)Cn1cc(C)c2ccccc21,test_scaffolds
Cc1c(F)cc(C(N)=O)cc1NC(=O)Cn1cc(C)c2ccccc21,test_scaffolds
CCCc1[nH]nc(C(=O)NCc2cccnc2)c1N,test_scaffolds
CCCc1[nH]nc(C(=O)NC(C)c2ccco2)c1N,test_scaffolds
CN(C(=O)c1[nH]nc(C2CC2)c1N)c1ccccc1,test_scaffolds
Cc1cccc(NC(=O)c2[nH]nc(C3CC3)c2N)c1,test_scaffolds
Nc1c(C2CC2)n[nH]c1C(=O)Nc1ccc(Cl)cc1,test_scaffolds
Nc1c(C2CC2)n[nH]c1C(=O)Nc1cccc(Br)c1,test_scaffolds
CN(Cc1ccsc1)C(=O)c1[nH]nc(C2CC2)c1N,test_scaffolds
Cc1csc(CNC(=O)c2[nH]nc(C3CC3)c2N)n1,test_scaffolds
CN(Cc1ccoc1)C(=O)c1[nH]nc(C2CC2)c1N,test_scaffolds
O=C1CCCc2nc(-c3ccc4c(c3)OCO4)sc21,test_scaffolds
CCNC(=O)c1ccc(NC(=O)Cn2cc(C)c3ccccc32)c(C)c1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)Cn2cc(C)c3ccccc32)cc1,test_scaffolds
Cc1nccc(CNC(=O)CCCOc2ccccc2Cl)n1,test_scaffolds
CC1(C)Cc2nc(C3CCCC3)sc2C(O)C1,test_scaffolds
Cc1noc(C2CCN(C(=O)CCCOCc3ccccc3)CC2)n1,test_scaffolds
CCOC1CCN(C(=O)c2ccn(-c3ccccc3Cl)n2)CC1,test_scaffolds
CCc1nc(C)c(C(=O)OCC(=O)NCc2ccccc2)s1,test_scaffolds
CC(Nc1cnc2ccccc2c1)c1ccsc1,test_scaffolds
CCOC1CCCN(C(=O)c2ccn(-c3ccccc3Cl)n2)C1,test_scaffolds
Cc1cn(CC(=O)N(C)c2cccc(C#N)c2)c2ccccc12,test_scaffolds
NS(=O)(=O)C(c1cccs1)c1cccs1,test_scaffolds
NS(=O)(=O)Cc1ccc(-c2ccccc2)s1,test_scaffolds
Cc1oncc1C(=O)Nc1c(N)cccc1Cl,test_scaffolds
Cn1cc(CCC(=O)NCC(=O)Nc2cccc(F)c2)cn1,test_scaffolds
CCC(=O)N1CCCCC1C(=O)NCC(=O)Nc1cccc(F)c1,test_scaffolds
CC(Oc1ccccc1)C(=O)NCC(=O)Nc1cccc(F)c1,test_scaffolds
O=C(CNC(=O)C1(c2ccccc2)CCC1)Nc1cccc(F)c1,test_scaffolds
O=C(Cc1noc2ccccc12)NCC(=O)Nc1cccc(F)c1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)NCC(=O)Nc1cccc(F)c1,test_scaffolds
Cc1ccc(OCC(=O)NCC(=O)Nc2cccc(F)c2)cc1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)N2CCC(O)CC2)n1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)N2CCCC(C(N)=O)C2)n1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)N2C(C)CCCC2C)n1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)N(C)c2ccccn2)n1,test_scaffolds
COC1CCN(c2cnc(C(C)C)nc2CO)CC1,test_scaffolds
CCC1CCN(c2cnc(C(C)C)nc2CO)CC1,test_scaffolds
COC1CCCC1n1nnnc1-c1cccc(N)c1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCc2cccc(OC(F)F)c2)c1C,test_scaffolds
CC(C)CCC(=O)N(Cc1cccc(F)c1)CC1CCCO1,test_scaffolds
CCN(C(=O)c1cc[nH]n1)c1ccc2ccccc2c1,test_scaffolds
CC1CC1C(=O)NCc1cccc(OCC(=O)NC2CC2)c1,test_scaffolds
O=C1NCCCC1NCc1ccc(OC(F)F)cc1,test_scaffolds
CC(NC1CCCNC1=O)c1ccc(Br)cc1,test_scaffolds
CCOc1ccc(C(C)NC2CCCNC2=O)cc1,test_scaffolds
COc1cccc(CNC2CCCNC2=O)c1OC,test_scaffolds
COc1cc(C(C)NC2CCCNC2=O)ccc1O,test_scaffolds
COc1ccc(OC)c(CNC2CCCNC2=O)c1,test_scaffolds
COc1cc(CNC2CCCNC2=O)cc(Br)c1O,test_scaffolds
CCCOc1ccc(CNC2CCCNC2=O)cc1,test_scaffolds
CCc1ccc(C(CC)NC2CCCNC2=O)cc1,test_scaffolds
N#CCOc1cccc(CNC2CCCNC2=O)c1,test_scaffolds
C=CCOc1ccccc1CNC1CCCNC1=O,test_scaffolds
COc1ccc(C(C)NC2CCCNC2=O)c(F)c1,test_scaffolds
COc1cc(C)ccc1C(C)NC1CCCNC1=O,test_scaffolds
CC(C)Oc1cccc(CNC2CCCNC2=O)c1,test_scaffolds
CCc1[nH]nc(C(=O)NC2CCCNC2=O)c1N,test_scaffolds
CC1CN(c2ccc(C(=O)N(C)C(C3CC3)C3CC3)cn2)CC(C)O1,test_scaffolds
CCCc1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
Cc1ccc(C)n1-c1c(C(=O)NCc2cscn2)cnn1C,test_scaffolds
COCCOc1ccccc1C(=O)NCc1cscn1,test_scaffolds
COCCOc1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
O=C(CCC(=O)N1CCc2sccc2C1)NCc1cscn1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)NCc2cscn2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCc2cscn2)ccc1F,test_scaffolds
CCOc1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
O=C(NCc1cscn1)c1cnn(-c2cccc(Cl)c2)c1,test_scaffolds
CCCN(C)c1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
O=C(NCc1cscn1)c1cnc(-c2ccccc2Cl)s1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)NCc2cscn2)n1,test_scaffolds
O=C(NCc1cscn1)c1cnn(-c2ccccc2F)c1,test_scaffolds
O=C(NCc1cscn1)c1cnn(-c2ccccc2Cl)c1,test_scaffolds
COc1cc(Cl)ccc1C(=O)NCc1cscn1,test_scaffolds
O=C(NCc1cscn1)c1cccc(NC(=O)c2ccco2)c1,test_scaffolds
O=C(NCc1cscn1)c1ccc(F)c(C(F)(F)F)c1,test_scaffolds
O=C(NCc1cscn1)c1ccc(Br)c(F)c1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
O=C(NCc1cscn1)c1ccc(Br)cc1Cl,test_scaffolds
Cc1cc(Br)ccc1C(=O)NCc1cscn1,test_scaffolds
COC(=O)C(C)Sc1ccccc1C(=O)NCc1cscn1,test_scaffolds
CN(C)S(=O)(=O)c1cc(C(=O)NCc2cscn2)ccc1F,test_scaffolds
CN(C)C(=O)COc1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
O=C(NCc1cscn1)c1nc(N2CCCC2)ncc1Cl,test_scaffolds
CCCOc1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
O=C(NCc1cscn1)c1cnn(-c2ccc(Cl)cc2)c1,test_scaffolds
CC(C)(C)n1nc(C(=O)NCc2cscn2)cc1C1CC1,test_scaffolds
COC(=O)c1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
O=C(Cc1csc(N2CCNC2=O)n1)NCc1cscn1,test_scaffolds
COc1ccc(C(=O)NCc2cscn2)cc1OC(F)F,test_scaffolds
O=C(CCNC(=O)c1ccc(F)cc1Cl)NCc1cscn1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCc2cscn2)ccc1C,test_scaffolds
O=C(NCc1cscn1)c1cc(F)cc(Br)c1,test_scaffolds
O=C(NCc1cscn1)c1cnc(-c2ccccc2)s1,test_scaffolds
O=C(NCc1cscn1)C1CCN(c2ncccn2)CC1,test_scaffolds
O=C(NCc1cscn1)c1csc(Cc2ccccc2)n1,test_scaffolds
CC(C)S(=O)(=O)c1ccccc1C(=O)NCc1cscn1,test_scaffolds
CCCS(=O)(=O)c1ccccc1C(=O)NCc1cscn1,test_scaffolds
Cc1ccc(-n2ncc(C(=O)NCc3cscn3)c2C(C)C)cc1,test_scaffolds
COCc1ccccc1C(=O)NCc1cscn1,test_scaffolds
CC(C)C(=O)Nc1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
Cc1ccccc1-n1ncc(C(=O)NCc2cscn2)c1C,test_scaffolds
Cc1c(C(=O)NCc2cscn2)cnn1-c1cccc(Cl)c1,test_scaffolds
C=CCOc1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
CCc1c(C(=O)NCc2cscn2)cnn1-c1ccc(C)cc1,test_scaffolds
CC(C)c1c(C(=O)NCc2cscn2)cnn1-c1ccc(F)cc1,test_scaffolds
CCc1c(C(=O)NCc2cscn2)cnn1-c1cccc(Cl)c1,test_scaffolds
Cc1c(C(=O)NCc2cscn2)cnn1-c1ccc(F)cc1,test_scaffolds
CCc1c(C(=O)NCc2cscn2)cnn1-c1ccccc1,test_scaffolds
O=C(NCc1cscn1)c1cccc(NC(=O)C2CCCO2)c1,test_scaffolds
O=C(NCc1cscn1)c1ccc(NC(=O)c2ccccc2)cc1,test_scaffolds
CCc1c(C(=O)NCc2cscn2)cnn1-c1ccc(F)cc1,test_scaffolds
O=C(CCNC(=O)c1ccc(F)cc1F)NCc1cscn1,test_scaffolds
CC(C)(C)C(=O)Nc1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
CC(C)NS(=O)(=O)c1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
CC(C)NS(=O)(=O)c1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
O=C(NCc1cscn1)c1ccc(SC(F)F)cc1,test_scaffolds
CC(C)C(NC(=O)Cc1ccccc1)C(=O)NCc1cscn1,test_scaffolds
Cc1nn(C)c2sc(C(=O)NCc3cscn3)cc12,test_scaffolds
COc1ccc(C(=O)NCc2cscn2)c(OC)c1,test_scaffolds
O=C(NCc1cscn1)c1c(F)cccc1F,test_scaffolds
CCOc1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
CCOc1cc(C(=O)NCc2cscn2)ccc1OC,test_scaffolds
O=C(NCc1cscn1)c1ccc(OC(F)F)cc1,test_scaffolds
Cc1c(C(=O)NCc2cscn2)cnn1-c1ccccc1,test_scaffolds
NC(=O)COc1ccccc1C(=O)NCc1cscn1,test_scaffolds
O=C(NCc1cscn1)c1ccc(F)cc1F,test_scaffolds
O=C(NCc1cscn1)c1ccccc1Br,test_scaffolds
O=C(NCc1cscn1)c1ccc(Br)cc1F,test_scaffolds
O=C(NCc1cscn1)c1cc(Cl)ccc1F,test_scaffolds
O=C(NCc1cscn1)c1ccc(Cl)cc1F,test_scaffolds
COc1cc(C(=O)NCc2cscn2)ccc1C,test_scaffolds
O=C(NCc1cscn1)c1ccc(Cl)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(C(=O)NCc2cscn2)cc1F,test_scaffolds
O=C(NCc1cscn1)c1cc(F)ccc1Br,test_scaffolds
Cc1c(C(=O)NCc2cscn2)cnn1-c1ccccc1F,test_scaffolds
CC(C)(C)OC(=O)NCc1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
Cc1nc(-c2ccc(F)cc2)sc1C(=O)NCc1cscn1,test_scaffolds
CC(=O)NCc1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
CN(C)C(=O)CSc1ccccc1C(=O)NCc1cscn1,test_scaffolds
O=C(NCc1cscn1)c1ccc(F)cc1Br,test_scaffolds
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cscn1,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)NCc1cscn1,test_scaffolds
O=C(NCc1cscn1)c1cc(F)c(Cl)cc1Cl,test_scaffolds
Cc1nc(-c2ccccc2)sc1C(=O)NCc1cscn1,test_scaffolds
O=C(NCc1cscn1)c1ccc(F)c(F)c1,test_scaffolds
O=C(NCc1cscn1)c1cc(F)ccc1F,test_scaffolds
COCc1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
COc1ccc(C(=O)NCc2cscn2)cc1F,test_scaffolds
O=C(CCCCc1nc2ccccc2s1)NCc1cscn1,test_scaffolds
O=C(NCc1cscn1)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
CC(C)Cc1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
COc1ccc(C(=O)NCc2cscn2)cc1OC,test_scaffolds
O=C(NCc1cscn1)c1cc(Br)ccc1O,test_scaffolds
O=C(NCc1cscn1)c1cc(Cl)ccc1O,test_scaffolds
COc1ccc(OC)c(C(=O)NCc2cscn2)c1,test_scaffolds
CC(=O)Nc1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
Cc1ccc(C(=O)NCc2cscn2)cc1NC(=O)c1ccco1,test_scaffolds
CC(C)COc1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
COCc1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
CCCCOc1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
O=C(NCc1cscn1)c1ccc(F)cc1Cl,test_scaffolds
O=C(NCc1cscn1)c1ccc(OC(F)(F)F)cc1,test_scaffolds
O=C(NCc1cscn1)c1cc(Br)ccc1Cl,test_scaffolds
O=C(NCc1cscn1)c1cc(F)c(F)cc1Cl,test_scaffolds
O=C(Cc1ccc2c(c1)CCCC2)NCc1cscn1,test_scaffolds
O=C(NCc1cscn1)c1cccc(OC(F)F)c1,test_scaffolds
COc1cc(C(=O)NCc2cscn2)cc(OC)c1OC,test_scaffolds
O=C(NCc1cscn1)c1ccccc1Cl,test_scaffolds
O=C(NCc1cscn1)c1cccc(Cl)c1Cl,test_scaffolds
O=C(NCc1cscn1)c1cc(Cl)ccc1Cl,test_scaffolds
O=C(NCc1cscn1)c1cc(Cl)cc(Cl)c1,test_scaffolds
COc1cc(OC)cc(C(=O)NCc2cscn2)c1,test_scaffolds
CN(C)c1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
CN(C)c1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
CCOc1ccccc1C(=O)NCc1cscn1,test_scaffolds
COc1ccc(C(=O)NCc2cscn2)c(OC)c1OC,test_scaffolds
O=C(NCc1cscn1)c1ccc(Cl)cc1Cl,test_scaffolds
O=C(NCc1cscn1)c1ccc(Cl)c(Cl)c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
O=C(NCc1cscn1)c1cccc(Br)c1,test_scaffolds
CC(C)c1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
CC(C)(C)c1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
O=C(NCc1cscn1)c1c(F)cccc1Cl,test_scaffolds
COc1cccc(C(=O)NCc2cscn2)c1OC,test_scaffolds
O=C(NCc1cscn1)c1ccccc1C(F)(F)F,test_scaffolds
O=C(NCc1cscn1)c1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(NCc1cscn1)c1cccc(Cl)c1,test_scaffolds
O=C(NCc1cscn1)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(Cc1cccc2ccccc12)NCc1cscn1,test_scaffolds
O=C(NCc1cscn1)c1ccc(Br)cc1,test_scaffolds
CC(C)CCOc1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
CCn1cc(N)cc1C(=O)NC(C)c1nncn1C,test_scaffolds
O=C(NCc1cscn1)c1ccc(Cl)cc1,test_scaffolds
CC(C)Sc1ccccc1C(=O)NCc1cscn1,test_scaffolds
O=C(NCc1cscn1)c1cc(Br)ccc1F,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)NCc1cscn1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
O=C(NCc1cscn1)c1cccc(-n2cnnn2)c1,test_scaffolds
CC1CCc2sc(C(=O)NCc3cscn3)cc2C1,test_scaffolds
O=C(COc1ccc2oc3c(c2c1)CCCC3)NCc1cscn1,test_scaffolds
CCOc1ccc(C(=O)NCc2cscn2)cc1OC,test_scaffolds
CCCOc1c(Cl)cc(C(=O)NCc2cscn2)cc1OC,test_scaffolds
CS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cscn2)c1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
O=C(NCc1cscn1)c1cc(F)cc(F)c1,test_scaffolds
COc1cc(C(=O)NCc2cscn2)cc(OC)c1C,test_scaffolds
COc1ccc(Br)c(C(=O)NCc2cscn2)c1,test_scaffolds
CCOc1c(Cl)cc(C(=O)NCc2cscn2)cc1OC,test_scaffolds
O=C(NCc1cscn1)c1ccc(S(=O)(=O)C(F)F)cc1,test_scaffolds
COc1cc(C(=O)NCc2cscn2)cc(Cl)c1OC,test_scaffolds
COc1ccc(C(=O)NCc2cscn2)c(O)c1,test_scaffolds
CC(C)C(NC(=O)Nc1ccccc1)C(=O)NCc1cscn1,test_scaffolds
COc1ccc(Cl)cc1C(=O)NCc1cscn1,test_scaffolds
O=C(NCc1cscn1)c1cc2c(s1)CCCC2,test_scaffolds
COC(=O)c1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
CC(C)NC(=O)CSc1ccccc1C(=O)NCc1cscn1,test_scaffolds
CS(=O)(=O)c1ccccc1C(=O)NCc1cscn1,test_scaffolds
COc1cc(C(=O)NCc2cscn2)ccc1OC(F)F,test_scaffolds
CC(C)(C)c1ccc(C(=O)NCCC(=O)NCc2cscn2)cc1,test_scaffolds
O=C(NCc1cscn1)c1ccccc1OC(F)F,test_scaffolds
COc1cccc(C(=O)NCc2cscn2)c1OC(F)F,test_scaffolds
CC(=O)NC1CCN(C(=O)C2CCCCC2C(F)(F)F)CC1,test_scaffolds
CC(=O)NC1CCN(C(=O)COc2ccccc2C)CC1,test_scaffolds
CC(=O)NC1CCN(C(=O)COc2ccc(C#N)cc2)CC1,test_scaffolds
CC(=O)NC1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1,test_scaffolds
CC(=O)NC1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1,test_scaffolds
CC(=O)NC1CCN(C(=O)COc2ccc(C)cc2)CC1,test_scaffolds
CNC(=O)c1cc(NC(C)c2nncn2C)ccn1,test_scaffolds
Cn1cnnc1Cn1c(N)nc2cc(Br)ccc21,test_scaffolds
CC(c1nncn1C)n1c(N)nc2cccc(Cl)c21,test_scaffolds
CCC(C)CS(=O)(=O)c1nc2ccc(N)cc2o1,test_scaffolds
COC(C(=O)NCc1ccc(Br)cc1)c1ccccc1,test_scaffolds
COC(C(=O)NCc1c[nH]nc1C)c1ccccc1,test_scaffolds
CC(=O)N1CCN(Cc2ccc(Cl)cc2N)CC1,test_scaffolds
COc1c(C)cnc(CNC(=O)c2sccc2-n2cnnn2)c1C,test_scaffolds
COc1c(C)cnc(CNC(=O)c2cc3cc(C)ccc3nc2C)c1C,test_scaffolds
COc1c(C)cnc(CNC(=O)c2ccc(-n3cccc3)cc2)c1C,test_scaffolds
COc1c(C)cnc(CNC(=O)c2cnc3onc(C)c3c2)c1C,test_scaffolds
COc1c(C)cnc(CNC(=O)c2ccc3c(c2)CCC3)c1C,test_scaffolds
Cc1noc(C)c1C(=O)NCCc1nccs1,test_scaffolds
CCN(C(=O)NC1CCCCC1)c1ccccc1N,test_scaffolds
CN(CC1CCCCO1)C(=O)Cn1ccc(N)n1,test_scaffolds
CC1CN(C(=O)Cn2ccc(N)n2)CC(C)(C)O1,test_scaffolds
CCc1ccc(COC(=O)Cn2ccc(N)n2)s1,test_scaffolds
Nc1ccc(OCC(=O)N2CCCCC2)cc1Cl,test_scaffolds
Nc1cnccc1Sc1ccc2ccccc2n1,test_scaffolds
Nc1cnccc1S(=O)CCOc1cccc(Br)c1,test_scaffolds
Cc1cnn(CCC(=O)Nc2ccc(Oc3ccncc3)cc2)c1,test_scaffolds
C#CCN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1,test_scaffolds
COC(=O)C(NC(=O)c1cc(Br)c[nH]1)c1ccccc1,test_scaffolds
COC(=O)C(NC(=O)c1ccc[nH]1)c1ccccc1,test_scaffolds
O=C(Cc1cccc(Br)c1)N(CCO)Cc1ccccc1,test_scaffolds
O=S(=O)(N1CCOCC1)N(CCO)Cc1ccccc1,test_scaffolds
Cc1nn(Cc2nc(N)nc(Nc3ccccc3)n2)c(=O)c(C#N)c1C,test_scaffolds
Nc1cc(Cl)c(NC(=O)CCOC2CCC2)c(Cl)c1,test_scaffolds
C=CCc1cc(CNC(=O)C2CC2)cc(OC)c1OC,test_scaffolds
Cc1ccc(F)cc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1F,test_scaffolds
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c(F)c1,test_scaffolds
Cc1ccc(F)c(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1,test_scaffolds
C#Cc1cccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c1,test_scaffolds
CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C,test_scaffolds
O=C(c1ccn(-c2ccccc2Cl)n1)N1CCCCC1,test_scaffolds
Cc1cn(CC(=O)Nc2cccc(S(N)(=O)=O)c2)c2ccccc12,test_scaffolds
COc1ccc(C(=O)NCCN2CCOCC2)cc1-c1ccccc1,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccn(-c3ccccc3Cl)n2)CC1,test_scaffolds
CCn1cc(CSc2nc(N)cc(=O)[nH]2)cn1,test_scaffolds
CCn1cc(COC(=O)c2ccc(Br)c(N)c2)cn1,test_scaffolds
Cn1cc(COC(=O)c2cc(N)c(Cl)c(Cl)c2)cn1,test_scaffolds
CCn1cc(COC(=O)c2ccc(N)cc2Cl)cn1,test_scaffolds
CCn1cc(COC(=O)Cc2ccccc2N)cn1,test_scaffolds
COc1ccc(N)c(C(=O)OCc2cnn(C)c2)c1,test_scaffolds
CCn1cc(COC(=O)c2ccc(Cl)cc2N)cn1,test_scaffolds
Cn1cc(COC(=O)c2cc(N)c(F)cc2F)cn1,test_scaffolds
Cc1c(N)cc(C(=O)OCc2cnn(C)c2)cc1F,test_scaffolds
Cn1cc(COC(=O)c2cc(N)ccc2Br)cn1,test_scaffolds
Cn1cc(CS(=O)c2nc3cc(N)ccc3o2)cn1,test_scaffolds
CC(NC(=O)c1ccn(-c2ccccc2Cl)n1)c1ccncc1,test_scaffolds
CCc1nc(C)c(C(=O)NCCn2c(C)nc3ccccc32)s1,test_scaffolds
Cc1cc(NC(=O)Cn2cc(C)c3ccccc32)no1,test_scaffolds
Cc1cn(CC(=O)NCCc2nnc3ccccn23)c2ccccc12,test_scaffolds
Cc1cn(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c2ccccc12,test_scaffolds
CNC(=O)Nc1ccc(NC(=O)Cn2cc(C)c3ccccc32)cc1,test_scaffolds
Cc1cn(CC(=O)Nc2cccc(NC(N)=O)c2)c2ccccc12,test_scaffolds
CNC(=O)Nc1cccc(NC(=O)Cn2cc(C)c3ccccc32)c1,test_scaffolds
Cc1cn(CC(=O)N2CCCN(S(C)(=O)=O)CC2)c2ccccc12,test_scaffolds
Cc1cc(C2CCCN2C(=O)Cn2cc(C)c3ccccc32)no1,test_scaffolds
O=C(Cc1n[nH]c2ccccc12)NCc1ccc(Cn2cccn2)cc1,test_scaffolds
CC1CCCN(C(=O)COc2ccccc2N)C1C,test_scaffolds
CC1CCCN(C(=O)c2cc(N)cn2C2CC2)C1C,test_scaffolds
CC1CCCN(S(=O)(=O)Cc2cccc(N)c2)C1C,test_scaffolds
CC(C)c1ncc(N2CCCC(C)C2C)c(CO)n1,test_scaffolds
COc1ccc(C(=O)N(C)Cc2cc(C)on2)cc1-c1ccccc1,test_scaffolds
Cc1cn(CC(=O)NCCCn2cncn2)c2ccccc12,test_scaffolds
Cn1cc(CCNC(=O)c2ccn(-c3ccccc3Cl)n2)cn1,test_scaffolds
CC1CCC(C(N)=O)CN1C(=O)c1ccn(-c2ccccc2Cl)n1,test_scaffolds
CCc1nc(C)c(C(=O)N2CCC(c3nnc4n3CCC4)CC2)s1,test_scaffolds
CCc1nc(C)c(C(=O)NCCNc2ncnc3sccc23)s1,test_scaffolds
COc1ccc(C(=O)Nc2nc[nH]n2)cc1-c1ccccc1,test_scaffolds
CN(Cc1ccccn1)C(=O)c1ccn(-c2ccccc2Cl)n1,test_scaffolds
Cc1cccc(CNC(=O)c2ccn(-c3ccccc3Cl)n2)n1,test_scaffolds
Cc1nn(-c2cc3c(cc2N)CC(=O)N3)c(C)c1Br,test_scaffolds
CCCc1noc(Cn2nc(C)c(Br)c2C)n1,test_scaffolds
CCc1nc(Cn2nc(C)c(Br)c2C)no1,test_scaffolds
Cc1nn(Cc2noc(C(C)C)n2)c(C)c1Br,test_scaffolds
Cc1nn(C2CCCCNC2=O)c(C)c1Br,test_scaffolds
CCCc1nc(Cn2nc(C)c(Br)c2C)no1,test_scaffolds
Cc1nn(C(C)C(=O)N2CCOCC2)c(C)c1Br,test_scaffolds
Cc1noc(Cn2nc(C)c(Br)c2C)n1,test_scaffolds
CCc1noc(Cn2nc(C)c(Br)c2C)n1,test_scaffolds
Cc1nn(-c2ncnc3ccccc23)c(C)c1Br,test_scaffolds
Cn1cccc1CNc1ccc(Cn2cncn2)cc1,test_scaffolds
Cn1cccc1CNc1cccc(-n2ccnc2)c1,test_scaffolds
Cn1cccc1CNc1ccccc1-n1cccn1,test_scaffolds
Cn1cccc1CNc1cccnc1-n1cncn1,test_scaffolds
COc1ccc(C(C#N)NCC2CCCO2)cc1C,test_scaffolds
Cn1cc(CNC(=O)C(C)(C)c2ccc(Cl)c(Cl)c2)cn1,test_scaffolds
COc1ccc(C(=O)NCCNc2ncccn2)cc1-c1ccccc1,test_scaffolds
Cc1cn(CC(=O)Nc2ccc(CNC(N)=O)cc2)c2ccccc12,test_scaffolds
Nc1cnn(CCn2cnc3ccccc3c2=O)c1,test_scaffolds
CCc1cccc2ccn(CCn3cc(N)cn3)c12,test_scaffolds
CC1CCC(C(C)C)C(OCCn2cc(N)cn2)C1,test_scaffolds
CC1CC(OCCn2cc(N)cn2)CC(C)(C)C1,test_scaffolds
CCNc1ccccc1S(=O)(=O)N1CCCC1C,test_scaffolds
O=C1NCCCC1NC(=O)C1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
Cc1ccc(=NS(=O)(=O)c2cc(Br)cnc2N)[nH]c1,test_scaffolds
Cn1c(-c2ccccc2)c(C(=O)NC2CCCNC2=O)c2ccccc21,test_scaffolds
CNc1ccc2cc(S(=O)(=O)N(C)C)ccc2n1,test_scaffolds
CN(C)S(=O)(=O)c1ccc2nc(N)ccc2c1,test_scaffolds
CCCNc1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
CS(=O)(=O)c1ccc(N)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc2nc(N)ccc2c1,test_scaffolds
CNc1ccc(S(=O)(=O)NCc2ccco2)cn1,test_scaffolds
CCNc1ncccc1S(=O)(=O)NCc1ccco1,test_scaffolds
Nc1ccc(S(=O)(=O)NCc2ccco2)cn1,test_scaffolds
CCCNc1ccc2cc(S(=O)(=O)NC)ccc2n1,test_scaffolds
CCNS(=O)(=O)c1ccc2nc(NC)ccc2c1,test_scaffolds
CCNS(=O)(=O)c1ccc2nc(N)ccc2c1,test_scaffolds
Nc1ncc(Br)cc1S(=O)(=O)N=c1cccc[nH]1,test_scaffolds
CCNc1nc2sccn2c1S(=O)(=O)NCC1CC1,test_scaffolds
Nc1nc2sccn2c1S(=O)(=O)NCC1CC1,test_scaffolds
Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cn1,test_scaffolds
CC(C)N(C)S(=O)(=O)c1ccc2nc(N)ccc2c1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NCc1cccc(OC(F)F)c1,test_scaffolds
Cc1cc[nH]c(=NS(=O)(=O)c2cc(Br)cnc2N)c1,test_scaffolds
CCCN(C)S(=O)(=O)c1ccc2nc(N)ccc2c1,test_scaffolds
CNc1ccccc1S(=O)(=O)NCC1CCCCC1,test_scaffolds
CCNc1ccccc1S(=O)(=O)NC(C)C1CC1,test_scaffolds
CNc1ncc(Br)cc1S(=O)(=O)Nc1cnn(C)c1,test_scaffolds
Cn1cc(NS(=O)(=O)c2cc(Br)cnc2N)cn1,test_scaffolds
CCNc1ncc(Br)cc1S(=O)(=O)Nc1cn[nH]c1,test_scaffolds
CNc1ncc(S(=O)(=O)NC2CCOCC2)cn1,test_scaffolds
Nc1ncc(S(=O)(=O)NC2CCOCC2)cn1,test_scaffolds
CNc1ncccc1S(=O)(=O)NCCC1CCCC1,test_scaffolds
CC(C(=O)N(Cc1cccc(F)c1)CC1CCCO1)n1ccnc1,test_scaffolds
Nc1ncccc1S(=O)(=O)NCCC1CCCC1,test_scaffolds
CS(=O)(=O)NCC(=O)N(Cc1cccc(F)c1)CC1CCCO1,test_scaffolds
Nc1ccc(S(=O)(=O)NCCC2CCCCC2)cn1,test_scaffolds
CC(NC(N)=O)C(=O)N(Cc1cccc(F)c1)CC1CCCO1,test_scaffolds
CCNc1ccc(S(=O)(=O)N(C)CC2CC2)cc1,test_scaffolds
CNc1nc2sccn2c1S(=O)(=O)N(C)CC1CC1,test_scaffolds
CN(CC1CC1)S(=O)(=O)c1c(N)nc2sccn12,test_scaffolds
C#CCNC(=O)CNC(=O)C1(c2cccc(Cl)c2)CCCC1,test_scaffolds
C#CCNC(=O)CNC(=O)c1c(-n2c(C)ccc2C)sc(C)c1C,test_scaffolds
CCN(C(=O)C(C)NC(=O)c1ccoc1)c1ccc2ccccc2c1,test_scaffolds
CCCNc1ccccc1S(=O)(=O)N1CCC(C)C1,test_scaffolds
CC(Cc1ccco1)NS(=O)(=O)c1cnc(N)nc1,test_scaffolds
CCN(C(=O)CCCNC(=O)C1CC1)c1ccc2ccccc2c1,test_scaffolds
O=C(CNC(=O)OCc1ccccc1)NCc1cscn1,test_scaffolds
CC(NC(=O)c1ccoc1)C(=O)NCc1cscn1,test_scaffolds
CCNS(=O)(=O)c1ccc(F)c(C(=O)NCc2cscn2)c1,test_scaffolds
O=C(CNC(=O)Cc1cccc(F)c1)NCc1cscn1,test_scaffolds
CC(C)NC(=O)Nc1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)NCc1cscn1,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)NCc2cscn2)c1,test_scaffolds
NC(=O)COc1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
Cn1ncc(C(=O)NCc2cscn2)c1-n1cccc1,test_scaffolds
O=C(Cc1cccc2cccnc12)NCc1cscn1,test_scaffolds
C#CCNS(=O)(=O)c1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
CS(=O)c1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NCc2cscn2)c1,test_scaffolds
C#CCNS(=O)(=O)c1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
CC(C)NC(=O)Nc1ccccc1C(=O)NCc1cscn1,test_scaffolds
NC(=O)COc1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
COc1c(Cl)cc(C(=O)NCc2cscn2)cc1Cl,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1C(=O)NCc1cscn1,test_scaffolds
Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCc1cscn1,test_scaffolds
NC(=O)NCc1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
CC(CC(=O)NCc1cscn1)NC(=O)c1ccccc1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NCc2cscn2)cc(C)c1C,test_scaffolds
O=C(CNC(=O)Cc1ccccc1)NCc1cscn1,test_scaffolds
CCOc1ccc(C(=O)NCc2cscn2)cc1OCC,test_scaffolds
COc1cc(C(=O)NCc2cscn2)ccc1OC(C)C,test_scaffolds
CC(NC(=O)Nc1ccccc1)C(=O)NCc1cscn1,test_scaffolds
CCNS(=O)(=O)c1ccc(C)c(C(=O)NCc2cscn2)c1,test_scaffolds
CCNS(=O)(=O)c1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
C=CCNS(=O)(=O)c1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
C=CCNS(=O)(=O)c1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
CNS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cscn2)c1,test_scaffolds
CCNS(=O)(=O)c1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
CNS(=O)(=O)c1cccc(C(=O)NCc2cscn2)c1,test_scaffolds
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3cscn3)ccc21,test_scaffolds
C=CCOc1ccc(C(=O)NCc2cscn2)cc1OC,test_scaffolds
O=C(NCc1cscn1)c1cc2c(ccc3ccccc32)[nH]1,test_scaffolds
CC(C)NC(=O)Nc1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
CCCCN(C)C(=O)c1cc(N)nc2ccccc12,test_scaffolds
Nc1cc(C(=O)Nc2nc3ccccc3s2)ccn1,test_scaffolds
CN(CCC#N)C(=O)c1cc(N)nc2ccccc12,test_scaffolds
CC(C)c1ncc(N)c(C(=O)N2CCCCC2C)n1,test_scaffolds
CC1CCCN(C(=O)c2nc(C(C)C)ncc2N)C1,test_scaffolds
CNC(=O)CNC(=O)c1cc(N)nc2ccccc12,test_scaffolds
CC(NC(=O)c1cnc(N)c(Cl)c1)c1ccco1,test_scaffolds
Cn1ccc(NC(=O)c2cnc(N)c(Cl)c2)n1,test_scaffolds
CN(CC1CC1)C(=O)c1cc2ccccc2c(N)n1,test_scaffolds
COc1ccc(C)cc1CC(=O)Cc1ccccn1,test_scaffolds
Nc1ccc(Cl)c(C(=O)NCC2CCCCO2)n1,test_scaffolds
CC(c1cccs1)N(C)C(=O)c1cc(N)ccn1,test_scaffolds
CCC(NC(=O)c1cc(N)ccn1)c1cccs1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cc(Br)cnc2N)o1,test_scaffolds
CC(C)C(NC(=O)c1ccnc(N)c1)c1cccs1,test_scaffolds
Nc1ccc(C(=O)N(CCO)C2CCCC2)nn1,test_scaffolds
Nc1ccnc(C(=O)Nc2nc(C3CC3)cs2)c1,test_scaffolds
CCCC1CCC(NC(=O)c2ccnc(N)c2)CC1,test_scaffolds
CC(C)N(Cc1cccs1)C(=O)c1ccnc(N)c1,test_scaffolds
CCN(Cc1cccs1)C(=O)c1ccnc(N)c1,test_scaffolds
CC(C)c1ncc(N)c(C(=O)N2CCCC(O)C2)n1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cc(N)ccn2)s1,test_scaffolds
CNc1ccnc(C(=O)Nc2nc(C)cc(C)n2)c1,test_scaffolds
CNc1cc(C(=O)NCCc2ccccn2)ccn1,test_scaffolds
CCNc1ncc(Br)cc1C(=O)Nc1ncccn1,test_scaffolds
CCNc1ccc(Cl)c(C(=O)Nc2ncccn2)n1,test_scaffolds
CCNc1ncc(C(=O)Nc2ncccn2)cc1Cl,test_scaffolds
CCCNC(=O)c1cc(NCC)nc2ccccc12,test_scaffolds
CNc1ncc(C(=O)NCc2ccco2)cc1Cl,test_scaffolds
CCCNc1ccc(C(=O)NCc2ccco2)nn1,test_scaffolds
CCNc1ncc(C(=O)NCc2ccco2)cc1Cl,test_scaffolds
CNc1nc(C(=O)NCC2CC2)cc2ccccc12,test_scaffolds
CNc1cc(C(=O)NC2CCCC(C)C2C)ccn1,test_scaffolds
CNc1ncc(Br)cc1C(=O)NCCc1cccs1,test_scaffolds
CCNc1ccc(C(=O)NCCc2cccs2)nn1,test_scaffolds
CCCC(C)NC(=O)C1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
CCNc1ccc(C(=O)NCCc2cccs2)cc1,test_scaffolds
CCNc1cc(C(=O)N(C)CC)c2ccccc2n1,test_scaffolds
CCCNc1ccc(C(=O)N(C)C2CCCC2)nn1,test_scaffolds
CNc1ncc(Br)cc1C(=O)NCC1CCC1,test_scaffolds
CCNc1ccnc(C(=O)NC(C)c2cccs2)c1,test_scaffolds
CCNc1cc(C(=O)N(C)Cc2cccs2)ccn1,test_scaffolds
CNc1cnc(C(C)C)nc1C(=O)NC(C)C1CC1,test_scaffolds
CNc1ncc(C(=O)NC(C)c2ccco2)cc1Cl,test_scaffolds
CNc1cc(C(=O)N(C)Cc2ccncc2)ccn1,test_scaffolds
CCCCNC(=O)C1CCCN(C(=O)Cc2noc3ccccc23)C1,test_scaffolds
CCCCNC(=O)C1CCCN(C(=O)C(C)Oc2ccccc2)C1,test_scaffolds
CCCCNC(=O)C1CCCN(C(=O)COc2ccc(C)cc2)C1,test_scaffolds
CC(NC(=O)c1ccoc1)C(=O)NCCc1c[nH]c2cc(F)ccc12,test_scaffolds
O=C(NCCc1c[nH]c2cc(F)ccc12)c1n[nH]c2ccccc12,test_scaffolds
Cc1cc(C(=O)NCCc2c[nH]c3cc(F)ccc23)no1,test_scaffolds
Cc1ccc(CC2CCCN(C(=O)C3CCC(=O)NC3)C2)cc1,test_scaffolds
Cc1ccc(CC2CCCN(C(=O)CSc3ncn[nH]3)C2)cc1,test_scaffolds
Cc1ccc(CC2CCCN(C(=O)c3nc4nccc(C)n4n3)C2)cc1,test_scaffolds
Cc1ccc(CC2CCCN(C(=O)c3ccc4[nH]nnc4c3)C2)cc1,test_scaffolds
CNc1ncc(C(=O)Nc2ccn(C)n2)cc1Cl,test_scaffolds
CCNC(=O)NC1(C(=O)NCc2ncc(C)c(OC)c2C)CCCC1,test_scaffolds
CNc1ccnc(C(=O)NCCc2cccnc2)c1,test_scaffolds
CNc1ccc(C(=O)NCCc2cccnc2)cc1,test_scaffolds
CCNc1ccccc1C(=O)NCCC1CCCC1,test_scaffolds
CCNc1ccc(C(=O)NC2CCCC2OC)nn1,test_scaffolds
CCCc1cc(C(=O)NCCc2nccs2)[nH]n1,test_scaffolds
O=C(NCCc1nccs1)c1ccccc1C(=O)c1ccccc1,test_scaffolds
CNc1ccc(Cl)cc1C(=O)N(C)Cc1cscn1,test_scaffolds
CNc1ccnc(C(=O)N(C)CC2CCCCO2)c1,test_scaffolds
CNc1ccnc(C(=O)NCc2ccnc(C)n2)c1,test_scaffolds
CCC(NC(=O)c1cc(NC)ccn1)c1cccs1,test_scaffolds
CNc1ccnc(C(=O)N(C)Cc2cc(Br)cs2)c1,test_scaffolds
CNc1ncccc1C(=O)NC(C)c1ccc(C)o1,test_scaffolds
CNc1ccc(C(=O)NC(C)c2ccc(C)o2)nn1,test_scaffolds
CCNc1cc(C(=O)NC2(C)CCCCC2)ccn1,test_scaffolds
CCNc1ncccc1C(=O)NCc1nccs1,test_scaffolds
CCNc1ccc(C(=O)NCc2nccs2)cn1,test_scaffolds
CCNc1ncc(Br)cc1C(=O)NCc1nccs1,test_scaffolds
CNc1ccc(Cl)cc1C(=O)NCc1csc(C)n1,test_scaffolds
CNc1ncccc1C(=O)NCc1nc(C)cs1,test_scaffolds
CCNc1ncccc1C(=O)NCc1nc(C)cs1,test_scaffolds
CCNc1ccc(C(=O)NCc2nc(C)cs2)cn1,test_scaffolds
CNS(=O)(=O)c1ccc(C)c(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
CNS(=O)(=O)c1ccc(F)c(C(=O)NCc2csc(C)n2)c1,test_scaffolds
CNc1cc(C(=O)NC(C)c2ccc(C)s2)ccn1,test_scaffolds
CCNc1ccccc1C(=O)NC(C1CC1)C1CC1,test_scaffolds
CNc1ccc(C(=O)NC(C)Cn2cccn2)nn1,test_scaffolds
O=C(Nc1ccc(Oc2ccncc2)cc1)c1cc(F)cc2[nH]cnc12,test_scaffolds
O=C(Nc1ccc(Oc2ccncc2)cc1)c1n[nH]c2ccccc12,test_scaffolds
CCc1nc(CC(=O)N2CCOC(C(N)=O)C2)cs1,test_scaffolds
CC(C#N)CN(C)Cc1cc2ccccc2nc1N,test_scaffolds
CNc1nc2ccccc2cc1CN1CCCC1=O,test_scaffolds
O=C(Oc1cccc(N2CCCC2=O)c1)c1cc2ccccc2oc1=O,test_scaffolds
O=C(C1CCCCC1)N(Cc1ccncc1)C1CC1,test_scaffolds
O=C(C1CC=CCC1)N(Cc1ccncc1)C1CC1,test_scaffolds
COc1cc(C(=O)N2CCCc3ccccc32)ccc1OCC(N)=O,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)OCCc1ccccc1,test_scaffolds
COC(=O)c1c(CC(=O)Oc2ccccc2Cl)[nH]c(C(C)=O)c1C,test_scaffolds
COC(=O)c1c(CC(=O)Oc2cccc(C)c2)[nH]c(C(C)=O)c1C,test_scaffolds
COC(=O)c1c(CC(=O)Oc2ccccc2C)[nH]c(C(C)=O)c1C,test_scaffolds
COC(=O)c1c(CC(=O)Oc2ccc(F)cc2)[nH]c(C(C)=O)c1C,test_scaffolds
COC(=O)c1c(CC(=O)Oc2cccc(Cl)c2)[nH]c(C(C)=O)c1C,test_scaffolds
CNc1nc2ccccc2cc1CN1CCOC1=O,test_scaffolds
CCNc1ccc(CN2CCCS2(=O)=O)cn1,test_scaffolds
Nc1nc2ccccc2cc1Cn1cc(Br)cn1,test_scaffolds
CNc1nc2ccccc2cc1COCC(F)(F)F,test_scaffolds
Nc1nc2ccccc2cc1COCc1ccco1,test_scaffolds
COc1ccc2cc(COC(C)(C)C)c(N)nc2c1,test_scaffolds
COc1ccc2cc(COCC3CC3)c(N)nc2c1,test_scaffolds
CCNc1nc2ccccc2cc1COCC1CC1,test_scaffolds
CCNc1nc(CO)nc2scc(-c3cccs3)c12,test_scaffolds
CCCCOCc1cc2ccc(OC)cc2nc1N,test_scaffolds
Nc1nc(CSc2ccccc2)nc2sccc12,test_scaffolds
CCCNc1snnc1CSc1nnnn1C,test_scaffolds
Cc1ccc(SCc2nc(N)c3ccsc3n2)cc1,test_scaffolds
CNc1ccc(CSc2cccc(OC)c2)cn1,test_scaffolds
CNc1ccc(CSc2ccc(OC)cc2)cn1,test_scaffolds
CNc1snnc1CSc1nc2ccccc2o1,test_scaffolds
Nc1ccc(CSc2ccc(F)c(F)c2)cn1,test_scaffolds
Nc1nc(CSc2ccc(O)cc2)nc2sccc12,test_scaffolds
CCNc1ccc(CSc2ccccc2OC)cn1,test_scaffolds
CCNc1ccc(CSc2nc(N)cc(N)n2)cn1,test_scaffolds
CCNc1ccc(CSc2ccccc2O)cn1,test_scaffolds
CCCNc1ccc(CSc2ncc(C)cn2)cn1,test_scaffolds
CCOc1cccc(-c2nc(N)c3ccsc3n2)c1,test_scaffolds
N#Cc1cnc2c(OC(F)(F)F)cccc2c1N,test_scaffolds
N#Cc1cnc2c(OCC(F)(F)F)cccc2c1N,test_scaffolds
CCOc1ccc(OCC)c2c(N)c(C#N)cnc12,test_scaffolds
CCCNc1c(C#N)cnc2ccc(OCC)cc12,test_scaffolds
CCCNc1c(C#N)cnc2c(F)ccc(Cl)c12,test_scaffolds
CNc1c(C#N)cnc2ccc(OC(F)(F)F)cc12,test_scaffolds
NC(=O)C1CN(C(=O)CCCOc2ccccc2Cl)CCO1,test_scaffolds
CNc1c(C#N)cnc2ccc(Br)cc12,test_scaffolds
COc1cc(Cl)c(OC)c2c(N)c(C#N)cnc12,test_scaffolds
CCCNc1c(C#N)cnc2c(F)c(Cl)ccc12,test_scaffolds
CCNc1c(C#N)cnc2c(Cl)ccc(OC)c12,test_scaffolds
CCNc1c(C#N)cnc2c(OC)ccc(Br)c12,test_scaffolds
CCOC(=O)c1cnc2c(OCC)cccc2c1N,test_scaffolds
CCOC(=O)c1cnc2c(OCC)cccc2c1NC,test_scaffolds
CCOC(=O)c1cnc2c(C)ccc(Cl)c2c1NC,test_scaffolds
CCOC(=O)c1cnc2c(Cl)cc(Br)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2c(C)cc(F)cc2c1NC,test_scaffolds
CCOC(=O)c1cnc2c(OC)ccc(Cl)c2c1NC,test_scaffolds
CCNc1c(C(=O)OCC)cnc2c(F)cccc12,test_scaffolds
CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1NC,test_scaffolds
CCOC(=O)c1cnc2c(F)ccc(F)c2c1NC,test_scaffolds
CCOC(=O)c1cnc2c(F)cc(Br)cc2c1NC,test_scaffolds
CCOC(=O)c1cnc2cc(F)c(F)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2cc(OC)c(OC)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2c(F)cc(Cl)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2c(F)c(Cl)ccc2c1NC,test_scaffolds
CCOC(=O)c1cnc2c(C)ccc(Br)c2c1N,test_scaffolds
Nc1ccnc2c(Cl)cc(Br)cc12,test_scaffolds
CCCc1c(C(=O)N2CCOC(C(N)=O)C2)[nH]c(C)c1C(C)=O,test_scaffolds
NC(=O)C1CN(C(=O)c2cc3ccccc3c3cccnc23)CCO1,test_scaffolds
CCCNc1nc(CC(F)(F)F)nc2c1CCC2,test_scaffolds
CC(C)(C)c1ccc(C2(C(=O)N3CCOC(C(N)=O)C3)CC2)cc1,test_scaffolds
CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCOC(C(N)=O)C1)(C3)C2,test_scaffolds
Cc1oc(-c2ccccc2)nc1CC(=O)N1CCOC(C(N)=O)C1,test_scaffolds
NC(=O)C1CN(C(=O)c2occc2COc2ccccc2)CCO1,test_scaffolds
NC(=O)C1CN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CCO1,test_scaffolds
NC(=O)C1CN(C(=O)CCCC2CCCCC2)CCO1,test_scaffolds
NC(=O)C1CN(C(=O)c2cc3sc4ccccc4c3s2)CCO1,test_scaffolds
NC(=O)C1CN(C(=O)c2cc(C3CC3)nc3ccccc23)CCO1,test_scaffolds
NC(=O)C1CN(C(=O)c2ccc(Oc3ccccc3)cc2)CCO1,test_scaffolds
CCNc1nc(-c2cnn(C)c2)nc2c1CCCC2,test_scaffolds
CNc1ccnc(-c2ccc3c(c2)CCCN3C)n1,test_scaffolds
Cc1nn(C)c(C)c1-c1nc(N)c2c(n1)CCCC2,test_scaffolds
Cc1cc(-c2nc(N)c3c(n2)CCCC3)c(C)s1,test_scaffolds
CCOc1ccc2nc(C(F)(F)F)cc(N)c2c1,test_scaffolds
CCOc1cccc2c(N)cc(C(F)(F)F)nc12,test_scaffolds
Nc1cc(C(F)(F)F)nc2c(Cl)cc(F)cc12,test_scaffolds
CNc1cc(C(F)(F)F)nc2c(Cl)cc(F)cc12,test_scaffolds
COc1cc(OC)c2c(N)cc(C(F)(F)F)nc2c1,test_scaffolds
CCNc1cc(C(F)(F)F)nc2cc(F)c(F)cc12,test_scaffolds
COc1ccc(OC)c2c(N)cc(C(F)(F)F)nc12,test_scaffolds
CCNc1cc(C(F)(F)F)nc2ccc(F)cc12,test_scaffolds
CC(C)(C)c1cc(N)c2cc(F)c(F)c(F)c2n1,test_scaffolds
CCc1c(C)nc2c(F)c(F)c(F)cc2c1NC,test_scaffolds
CNc1c2c(nc3c(F)c(F)c(F)cc13)CCCC2,test_scaffolds
CNc1cc(C(F)(F)F)nc2c(F)cc(F)cc12,test_scaffolds
COCc1cccc2c(N)cc(C(F)(F)F)nc12,test_scaffolds
CNc1cc(C(F)(F)F)nc2c(COC)cccc12,test_scaffolds
N#Cc1ccc(-c2cc3cc(Br)ccc3o2)nc1N,test_scaffolds
OC(CNC(c1cccs1)C1CC1)c1ccccc1,test_scaffolds
c1ccc(CCNC(c2cccs2)C2CC2)nc1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2nnc(CC(C)C)s2)s1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Nc2nnc(CC(C)C)s2)c1,test_scaffolds
Cc1n[nH]c(-c2ccc(NC(=O)Cc3noc4ccccc34)cc2)n1,test_scaffolds
CC(C)n1nccc1NC(=O)c1nc(N2CCCC2)ncc1Cl,test_scaffolds
CCCCc1nnc(NC(=O)c2cccc(NC(=O)CC)c2)s1,test_scaffolds
c1ccc(-n2nnnc2NCCc2nccs2)cc1,test_scaffolds
Cc1ccc(C(=O)NC2CCN(c3ncnc4c3cnn4C)CC2)o1,test_scaffolds
Cc1ccc(C(=O)NC2CCN(c3ncccc3C#N)CC2)s1,test_scaffolds
Cc1ccc(C(=O)NC2CCN(c3ccc(C#N)cn3)CC2)s1,test_scaffolds
Nc1ccc2nc(NC(=O)C3CCCCO3)sc2c1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1Cc1cccc(OC(F)F)c1,test_scaffolds
CCN(CC(=O)NC1CCCCNC1=O)c1ccc2ccccc2c1,test_scaffolds
OC(c1ccc2c(c1)OCCO2)C1CCCCO1,test_scaffolds
OC(c1cc2c(cc1Cl)OCCO2)C1CCCCO1,test_scaffolds
Cn1cc(N)cc1C(=O)NCc1ccc(F)cc1F,test_scaffolds
OCCCCCSc1nnnn1C1CCCC1,test_scaffolds
Nc1ccc2nc(SCCCCCO)oc2c1,test_scaffolds
Nc1ccc(Sc2ncnc3nc[nH]c23)c(Cl)c1,test_scaffolds
Cc1ccc(Sc2ncnc3nc[nH]c23)c(N)c1,test_scaffolds
Cc1cc(Sc2ncnc3nc[nH]c23)ccc1N,test_scaffolds
N#Cc1ccc(Sc2ncnc3nc[nH]c23)nc1,test_scaffolds
N#Cc1ccc(Sc2ncnc3nc[nH]c23)c(F)c1,test_scaffolds
N#Cc1cccc(OCCSc2ncnc3nc[nH]c23)c1,test_scaffolds
N#Cc1ccc(OCCSc2ncnc3nc[nH]c23)cc1,test_scaffolds
N#Cc1ccccc1OCCSc1ncnc2nc[nH]c12,test_scaffolds
CC(=O)c1ccc(Sc2ncnc3nc[nH]c23)cc1,test_scaffolds
Cc1noc(C)c1CC(=O)Oc1ccc(NC(=O)c2ccco2)cc1,test_scaffolds
Brc1cccnc1Sc1ncnc2nc[nH]c12,test_scaffolds
Brc1ccsc1CSc1ncnc2nc[nH]c12,test_scaffolds
Cc1nnc(Sc2c(N)cnc3ccc(Br)cc23)o1,test_scaffolds
Cn1ccsc1=NC(=O)CCCNC(=O)OCc1ccccc1,test_scaffolds
CC(C)c1cc(C(=O)NC2CCN(C(=O)c3ccoc3)CC2)n[nH]1,test_scaffolds
CC(C)c1cc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)n[nH]1,test_scaffolds
CNc1cccc(C(=O)Nc2nc(C)cc(C)n2)n1,test_scaffolds
CCCNc1cccc(C(=O)Nc2ncccn2)n1,test_scaffolds
CNc1cccc(C(=O)NCCc2cccnc2)n1,test_scaffolds
CCNc1cccc(C(=O)NCc2ccc(C)s2)n1,test_scaffolds
CNc1cccc(C(=O)N(C)CC2CCCCO2)n1,test_scaffolds
CNc1cccc(C(=O)N(C)Cc2cc(Br)cs2)n1,test_scaffolds
Nc1cccc(C(=O)NC2CC2c2ccccc2)n1,test_scaffolds
Nc1cccc(C(=O)Nc2nc(C3CC3)cs2)n1,test_scaffolds
CCN(Cc1cccs1)C(=O)c1cccc(NC)n1,test_scaffolds
CCNc1cccc(C(=O)NCc2cc(C)no2)n1,test_scaffolds
CNc1cccc(C(=O)NC(C)c2ccc(C)s2)n1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)CN1CCOC(C(N)=O)C1,test_scaffolds
CC(C)(C)c1ccc(OCC(O)CN2CCOC(C(N)=O)C2)cc1,test_scaffolds
NC(=O)C1CN(CC(O)COc2ccc(Cl)cc2Cl)CCO1,test_scaffolds
NC(=O)C1CN(CC(O)COc2cc(Cl)ccc2Cl)CCO1,test_scaffolds
NC(=O)C1CN(Cc2ccc(OCc3ccccn3)cc2)CCO1,test_scaffolds
CCc1ccc(OCC(O)CN2CCOC(C(N)=O)C2)cc1,test_scaffolds
NC(=O)C1CN(CC(=O)N(C2CCCC2)C2CC2)CCO1,test_scaffolds
Cc1cccc(-c2noc(CN3CCOC(C(N)=O)C3)n2)c1,test_scaffolds
NC(=O)C1CN(Cc2nc(Cc3ccccc3)no2)CCO1,test_scaffolds
Cc1c(Cl)c(CN2CCOC(C(N)=O)C2)nc2ccccc12,test_scaffolds
NC(=O)C1CN(Cc2nc(-c3ccco3)no2)CCO1,test_scaffolds
CC(C(=O)N(CCC#N)c1ccc(F)cc1)N1CCOC(C(N)=O)C1,test_scaffolds
Cc1ccc(N(CCC#N)C(=O)C(C)N2CCOC(C(N)=O)C2)cc1,test_scaffolds
Cc1cc(C)cc(NC(=O)C(C)N2CCOC(C(N)=O)C2)c1,test_scaffolds
CC(C(=O)Nc1cc(Cl)ccc1F)N1CCOC(C(N)=O)C1,test_scaffolds
CC(C(=O)N(CCC#N)c1ccccc1)N1CCOC(C(N)=O)C1,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCOC(C(N)=O)C2)cc1C,test_scaffolds
Cc1cc(C)c(NC(=O)C(C)N2CCOC(C(N)=O)C2)c(Cl)c1,test_scaffolds
Cc1ccc(F)cc1NC(=O)C(C)N1CCOC(C(N)=O)C1,test_scaffolds
CC(C(=O)Nc1ccc(Cl)c(Cl)c1)N1CCOC(C(N)=O)C1,test_scaffolds
Cc1cccc(C)c1OCC(O)CN1CCOC(C(N)=O)C1,test_scaffolds
NC(=O)C1CN(CC(O)COc2ccc(F)cc2)CCO1,test_scaffolds
NC(=O)C1CN(CCC(=O)NCc2ccccc2Cl)CCO1,test_scaffolds
NC(=O)C1CN(CC(O)COc2c(Cl)cccc2Cl)CCO1,test_scaffolds
NC(=O)C1CN(CC(=O)Nc2ccccc2Br)CCO1,test_scaffolds
CC(C(=O)Nc1ccccc1C#N)N1CCOC(C(N)=O)C1,test_scaffolds
CC(C(=O)Nc1ccccc1Cl)N1CCOC(C(N)=O)C1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)C(C)N1CCOC(C(N)=O)C1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)C(C)N1CCOC(C(N)=O)C1,test_scaffolds
c1cnc(-c2nc(CN3CCc4ccccc4C3)cs2)nc1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccc(C(=O)OC)s2)s1,test_scaffolds
CN(CC12CC3CC(CC(C3)C1)C2)C(=O)COC(=O)c1cc[nH]n1,test_scaffolds
CN(Cc1ccccc1N1CCCC1)CC(O)c1ccc(F)c(F)c1,test_scaffolds
CN(Cc1ccccc1N1CCCC1)CC(O)c1c(F)cccc1F,test_scaffolds
FC(F)(F)c1cc(NCCc2c[nH]c3ccccc23)n2ncnc2n1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)C(C)N1CCOC(C(N)=O)C1,test_scaffolds
CCN(C(=O)C(C)N1CCOC(C(N)=O)C1)c1ccccc1,test_scaffolds
NC(=O)C1CN(Cc2nc3ccc(Cl)cc3c(=O)[nH]2)CCO1,test_scaffolds
NC(=O)C1CN(CC(=O)Nc2ccnn2C2CCCC2)CCO1,test_scaffolds
NC(=O)C1CN(Cc2nc3c(oc4ccccc43)c(=O)[nH]2)CCO1,test_scaffolds
NC(=O)C1CN(CC(=O)Nc2cccc(F)c2)CCO1,test_scaffolds
NC(=O)C1CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)CCO1,test_scaffolds
Cc1cc(C)cc(NC(=O)CN2CCOC(C(N)=O)C2)c1,test_scaffolds
NC(=O)C1CN(CC(=O)Nc2ccc(F)cc2)CCO1,test_scaffolds
NC(=O)C1CN(CC(=O)Nc2cc(Cl)ccc2Cl)CCO1,test_scaffolds
N#Cc1cccc(NC(=O)CN2CCOC(C(N)=O)C2)c1,test_scaffolds
Cc1ccc(NC(=O)CN2CCOC(C(N)=O)C2)cc1C,test_scaffolds
Cc1cccc(C)c1NC(=O)CN1CCOC(C(N)=O)C1,test_scaffolds
NC(=O)C1CN(CC(=O)Nc2ccccc2Cl)CCO1,test_scaffolds
Cc1ccc(NC(=O)CN2CCOC(C(N)=O)C2)cc1Cl,test_scaffolds
Cc1cc(C)c(NC(=O)CN2CCOC(C(N)=O)C2)c(Cl)c1,test_scaffolds
CCc1ccccc1NC(=O)CN1CCOC(C(N)=O)C1,test_scaffolds
NC(=O)C1CN(CC(=O)Nc2ccc(Br)cc2)CCO1,test_scaffolds
CC(C(=O)Nc1cccc(C#N)c1)N1CCOC(C(N)=O)C1,test_scaffolds
CC(C(=O)Nc1cc(Cl)ccc1Cl)N1CCOC(C(N)=O)C1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)C(C)N1CCOC(C(N)=O)C1,test_scaffolds
N#Cc1ccc(NC(=O)CN2CCOC(C(N)=O)C2)cc1Cl,test_scaffolds
CCC(C)c1ccccc1NC(=O)C(C)N1CCOC(C(N)=O)C1,test_scaffolds
CCOC(=O)c1oc2ccccc2c1CN1CCOC(C(N)=O)C1,test_scaffolds
CN(C(=O)CN1CCOC(C(N)=O)C1)c1ccccc1,test_scaffolds
Cc1cccc(NC(=O)CN2CCOC(C(N)=O)C2)c1C,test_scaffolds
Cn1c(=O)n(C)c2cc(S(=O)(=O)NCCc3ccccn3)ccc21,test_scaffolds
CC(NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C)c1cccnc1,test_scaffolds
O=C(CN1CCOCC1)N1Cc2ccccc2C(c2ccccc2)C1,test_scaffolds
CN(CC(=O)Nc1cccc(Cl)c1)C(=O)CN1CCOCC1,test_scaffolds
CC(NC(=O)CN1CCOCC1)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
O=C(CN1CCOCC1)N1CCC(C(=O)N2CCCCCC2)CC1,test_scaffolds
Cc1cccc(N(CCC#N)C(=O)CN2CCOCC2)c1C,test_scaffolds
O=C(CN1CCOCC1)Nc1ccc(N2CCc3ccccc32)cc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)CN2CCN(C(C)=O)CC2)cc1,test_scaffolds
COc1cccc(C2CCCN2C(=O)CN2CCN(C(C)=O)CC2)c1,test_scaffolds
CCc1ccc(CNC(=O)CN2CCN(C(C)=O)CC2)s1,test_scaffolds
CC(=O)N1CCN(CC(=O)Nc2nc3c(s2)CCCC3)CC1,test_scaffolds
CN(C(=O)CN1CCN(c2ccc(O)cc2)CC1)c1nccs1,test_scaffolds
Cc1ccc(C(=O)NCCNC(=O)c2cn3cccnc3n2)cc1F,test_scaffolds
Cn1ccc(CN2CCN(c3ccccc3F)CC2)cc1=O,test_scaffolds
CC1(C)C2CCC1(CS(=O)(=O)NC1CCCNC1=O)C(=O)C2,test_scaffolds
O=S(=O)(NCc1cccc(OC(F)F)c1)N1CCOCC1,test_scaffolds
CCc1ccc(S(=O)(=O)NCc2cscn2)s1,test_scaffolds
CC(=O)NCCc1ccc(S(=O)(=O)NCc2cscn2)s1,test_scaffolds
Cn1cc(S(=O)(=O)NCc2cscn2)cc1C(N)=O,test_scaffolds
O=S(=O)(NCc1cscn1)N1CCCCCC1,test_scaffolds
Cc1ccc(S(=O)(=O)NCc2cscn2)s1,test_scaffolds
O=S(=O)(NCc1cscn1)c1ccc2c(c1)OCCO2,test_scaffolds
CC(=O)NCc1ccc(S(=O)(=O)NCc2cscn2)s1,test_scaffolds
O=S(=O)(NCc1cscn1)c1cccs1,test_scaffolds
CC(=O)NC1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
CCCC(C)(C)NS(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
CC1CCN(S(=O)(=O)N2CCOC(C(N)=O)C2)CC1,test_scaffolds
NC(=O)C1CN(S(=O)(=O)N2CCCCC2)CCO1,test_scaffolds
NC(=O)C1CN(S(=O)(=O)c2ccccc2-c2ccccc2)CCO1,test_scaffolds
NC(=O)C1CN(S(=O)(=O)c2ccc3c(c2)CCCC3)CCO1,test_scaffolds
O=C(NC1CC1)C(NCc1cscn1)c1ccccc1,test_scaffolds
Cc1cc(C(=O)COC(=O)C2(O)CCCC2)c(C)n1-c1nccs1,test_scaffolds
Cc1ccc2c(COC(=O)C3(O)CCCC3)cc(=O)oc2c1,test_scaffolds
Cn1ccc(CN2CCN(Cc3ccn(C)c(=O)c3)CC2)cc1=O,test_scaffolds
OC(CSc1nncn1-c1ccccc1)c1ccccc1Cl,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)CN1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(CN1CCc2ccccc21)NC1CCCCNC1=O,test_scaffolds
Fc1ccc2c(CCNCc3cscn3)c[nH]c2c1,test_scaffolds
CCc1nc(CNCCc2c[nH]c3cc(F)ccc23)cs1,test_scaffolds
Fc1ccc2c(CCNCc3cccc4c3OCO4)c[nH]c2c1,test_scaffolds
Fc1ccc2c(CCNCc3ccncc3)c[nH]c2c1,test_scaffolds
Cn1cc(CNCCc2nccs2)c(-c2cccnc2)n1,test_scaffolds
O=C(CNC(=O)Nc1ccccn1)Nc1cccc(F)c1,test_scaffolds
O=C(NCc1cccc(OC(F)F)c1)Nc1cccc2cccnc12,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(OC(F)F)c2)cc1,test_scaffolds
O=C(NCc1cccc(OC(F)F)c1)NCc1ccccc1F,test_scaffolds
COc1cccc(CNC(=O)NCc2cccc(OC(F)F)c2)c1,test_scaffolds
Cc1cc(NC(=O)NCc2cscn2)n(Cc2ccccc2)n1,test_scaffolds
COC(=O)c1c(CC(=O)Oc2cc(C)ccc2C)[nH]c(C(C)=O)c1C,test_scaffolds
COC(=O)c1c(CC(=O)Oc2ccc(C)c(C)c2)[nH]c(C(C)=O)c1C,test_scaffolds
COC(=O)c1c(CC(=O)Oc2cc(C)cc(C)c2)[nH]c(C(C)=O)c1C,test_scaffolds
O=C(Cn1ncc(=O)c2ccccc21)OC1CCC2CCCCC2C1,test_scaffolds
Cc1ccc(SCCNC(=O)C2CCCN(C(N)=O)C2)cc1,test_scaffolds
CC(=O)c1cccc(OC(=O)c2cnn(Cc3ccccc3)c2)c1,test_scaffolds
NC(=O)N1CCCC(C(=O)NCc2ccccc2F)C1,test_scaffolds
O=C(CN1CCN(CCO)CC1)N1CCN(C(=O)C2CC2)CC1,test_scaffolds
O=C1CN(c2cnn(-c3ccc(F)cc3F)c(=O)c2Cl)CCN1,test_scaffolds
O=C1CN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Cl)CCN1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N(C)C(=O)CC2CCCCC2)cc1,test_scaffolds
O=C(NCCc1c[nH]c2cc(F)ccc12)Nc1cccnc1,test_scaffolds
O=C(NCCc1c[nH]c2cc(F)ccc12)Nc1ccc2c(c1)OCO2,test_scaffolds
Cc1ccc(C(=O)NC2CCN(C(=O)Nc3ccncc3)CC2)o1,test_scaffolds
O=C(Nc1cccc(CN2CCCCC2=O)c1)NC1CC1,test_scaffolds
Cc1ccc(C(=O)NC2CCN(C(=O)NC3CCCC3)CC2)s1,test_scaffolds
Cc1ccc(C(=O)NC2CCN(C(=O)Nc3cccnc3)CC2)s1,test_scaffolds
O=C(Nc1ccc(Oc2ccncc2)cc1)Nc1ccccn1,test_scaffolds
NC(=O)C1CN(C(=O)Nc2nc3ccccc3s2)CCO1,test_scaffolds
CN(C(=O)NCc1ccc(Cn2cncn2)cc1)C(C1CC1)C1CC1,test_scaffolds
CCNC(=O)N1CCC(NC(=O)c2ccc(C)o2)CC1,test_scaffolds
O=C(OCc1ccccn1)c1ccccc1-n1cccn1,test_scaffolds
COc1ccc(CN(CC(O)c2c(F)cccc2F)C2CC2)cc1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
CC(C)NC(=O)Nc1ccc(C(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
O=C(CSc1nncs1)Nc1cccc2cn[nH]c12,test_scaffolds
Cn1nccc1CNC(=O)NCC(=O)Nc1cccc(F)c1,test_scaffolds
CCn1cnnc1CNC(=O)NCCc1c[nH]c2cc(F)ccc12,test_scaffolds
CC(=O)NC1CCN(C(=O)NC2CC2c2ccccc2)CC1,test_scaffolds
OC(Cn1c(-c2cscn2)nc2ccccc21)c1cccc(F)c1,test_scaffolds
COCCN(Cc1ccn(C)c(=O)c1)Cc1cccs1,test_scaffolds
Cc1cc2n(CC(O)c3cccc(F)c3)c(=O)c3ccccc3n2n1,test_scaffolds
OC(CN(Cc1ccccc1)C1CC1)c1ccc(F)cc1F,test_scaffolds
OC(CN(Cc1ccccc1)C1CC1)c1ccc(F)c(F)c1,test_scaffolds
OC(CN(Cc1ccccc1)C1CC1)c1c(F)cccc1F,test_scaffolds
CCc1c(C(=O)Nc2ccc(N(C)C)nc2)[nH]c(C)c1C(C)=O,test_scaffolds
CCCc1c(C(=O)Nc2ccc(N(C)C)nc2)[nH]c(C)c1C(=O)OC,test_scaffolds
Cc1nn(CC(O)c2ccc(CC(C)C)cc2)c(=O)c(C#N)c1C,test_scaffolds
O=C(NCc1cscn1)N1CCC(c2nc3ccccc3[nH]2)CC1,test_scaffolds
O=C(NCc1cscn1)NC1CCOc2c(Cl)cccc21,test_scaffolds
Cc1ccc(C(C)NC(=O)NCc2cscn2)o1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)NCc1cscn1,test_scaffolds
O=C(NCc1cccc(Cn2cccn2)c1)NCc1cscn1,test_scaffolds
CN(Cc1ccccc1N1CCCC1)C(=O)NCc1cscn1,test_scaffolds
O=C(NCc1cscn1)NC1CCSc2ccc(Cl)cc21,test_scaffolds
CCOc1cccc2cc(C(C)NC(=O)NCc3cscn3)oc12,test_scaffolds
O=C(NCCC1=CCCCC1)NCc1cscn1,test_scaffolds
O=C(NCc1cscn1)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CN(Cc1ccco1)C(=O)NCc1cscn1,test_scaffolds
NC(=O)c1ccc(CN(CC(O)c2cc(F)ccc2F)C2CC2)cc1,test_scaffolds
N#Cc1ccc(C(=O)OCc2nc(-c3ccc4c(c3)OCO4)no2)cc1,test_scaffolds
COc1cccc(-c2cc(C(=O)NCCc3cccs3)n[nH]2)c1,test_scaffolds
Cc1ccccc1NC(=O)CSc1nc2ccsc2c(=O)[nH]1,test_scaffolds
Cc1ccc(NC(=O)CSc2nc3ccsc3c(=O)[nH]2)cc1,test_scaffolds
CN(C(=O)CSc1nc2ccsc2c(=O)[nH]1)c1ccccc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CSc1nc2ccsc2c(=O)[nH]1,test_scaffolds
CN(C(=O)CSc1nc2ccsc2c(=O)[nH]1)c1ccc(F)cc1,test_scaffolds
O=C(CSc1nc2ccsc2c(=O)[nH]1)Nc1ccccc1F,test_scaffolds
O=C(CSc1nc2ccsc2c(=O)[nH]1)Nc1ccc(F)cc1,test_scaffolds
O=C(CSc1nc2ccsc2c(=O)[nH]1)NCc1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)CSc2nc3ccsc3c(=O)[nH]2)cc1,test_scaffolds
O=C(CSc1nc2ccsc2c(=O)[nH]1)NCc1ccc(F)cc1,test_scaffolds
COc1ccc(Cl)cc1-n1nnc(C(=O)NCc2ccco2)c1C,test_scaffolds
Cc1c(C(=O)NCc2ccco2)nnn1-c1cccc(Cl)c1,test_scaffolds
Cc1ccc(-n2nnc(C(=O)NCc3ccco3)c2C)cc1F,test_scaffolds
Cc1ccc(-n2nnc(C(=O)NCc3ccco3)c2C)cc1Cl,test_scaffolds
Cc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1,test_scaffolds
CN(CCC(=O)N1CCOCC1)Cc1nc2ccccc2c(=O)[nH]1,test_scaffolds
Cc1ccc(-n2nnc(C(=O)NCc3ccco3)c2C)cc1C,test_scaffolds
N#Cc1cn(CC(=O)NCCc2ccccc2)c2ccccc12,test_scaffolds
COc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)c(OC)c1,test_scaffolds
Cc1cc(NC(=O)Cn2cc(C#N)c3ccccc32)no1,test_scaffolds
COc1ccc(C(N)=O)cc1NC(=O)Cn1cc(C#N)c2ccccc21,test_scaffolds
CCN(C(=O)Cn1cc(C#N)c2ccccc21)c1ccccc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)Cn1cc(C#N)c2ccccc21,test_scaffolds
COc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1Cl,test_scaffolds
CCOc1ccccc1NC(=O)Cn1cc(C#N)c2ccccc21,test_scaffolds
CCOC(=O)c1ccccc1NC(=O)Cn1cc(C#N)c2ccccc21,test_scaffolds
Cc1cc(C)c(NC(=O)Cn2cc(C#N)c3ccccc32)c(C)c1,test_scaffolds
N#Cc1cn(CC(=O)Nc2ccc(F)cc2F)c2ccccc12,test_scaffolds
N#Cc1cn(CC(=O)Nc2ccc(Cl)cc2F)c2ccccc12,test_scaffolds
Cc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1F,test_scaffolds
N#Cc1cn(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc12,test_scaffolds
N#Cc1cn(CC(=O)Nc2ccccc2)c2ccccc12,test_scaffolds
COc1cc(NC(=O)Cn2cc(C#N)c3ccccc32)cc(OC)c1,test_scaffolds
CSc1cccc(NC(=O)Cn2cc(C#N)c3ccccc32)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)Cn1cc(C#N)c2ccccc21,test_scaffolds
COc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1OC,test_scaffolds
N#Cc1cn(CC(=O)Nc2cc(F)ccc2F)c2ccccc12,test_scaffolds
CC(=O)c1cccc(NC(=O)Cn2cc(C#N)c3ccccc32)c1,test_scaffolds
N#Cc1cn(CC(=O)NCCc2ccc(Cl)cc2)c2ccccc12,test_scaffolds
N#Cc1cn(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12,test_scaffolds
CC(=O)c1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1,test_scaffolds
N#Cc1cn(CC(=O)Nc2cccc(F)c2)c2ccccc12,test_scaffolds
COC(=O)c1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1,test_scaffolds
Cc1cccc(N(C)C(=O)Cn2cc(C#N)c3ccccc32)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)Cn1cc(C#N)c2ccccc21,test_scaffolds
N#Cc1cccc(NC(=O)Cn2cc(C#N)c3ccccc32)c1,test_scaffolds
Cc1ccc(F)cc1NC(=O)Cn1cc(C#N)c2ccccc21,test_scaffolds
Cc1cc(F)ccc1NC(=O)Cn1cc(C#N)c2ccccc21,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Cn2cc(C#N)c3ccccc32)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1,test_scaffolds
N#Cc1cn(CC(=O)Nc2ccc(F)c(F)c2)c2ccccc12,test_scaffolds
N#Cc1cn(CC(=O)Nc2cc(F)cc(F)c2)c2ccccc12,test_scaffolds
COc1ccc(NC(=O)Cn2cc(C#N)c3ccccc32)cc1F,test_scaffolds
N#Cc1cn(CC(=O)Nc2ccc(F)cc2Cl)c2ccccc12,test_scaffolds
N#Cc1cn(CC(=O)Nc2cc(F)ccc2Cl)c2ccccc12,test_scaffolds
CCOc1ccccc1CNC(=O)c1[nH]nc2c1CCCC2,test_scaffolds
O=C(NCCCc1ccccc1)c1n[nH]c2c1CCCC2,test_scaffolds
CSc1ccc(-c2noc(CN3CCOCC3)n2)cc1,test_scaffolds
CCCC(C)CS(=O)(=O)c1nc2ccc(N)cc2o1,test_scaffolds
Cc1ncsc1CCOCC(O)c1ccc(N)cc1,test_scaffolds
Cc1cnc(SCC(O)c2cccc(N)c2)nc1,test_scaffolds
CC(=O)Oc1cccc2c1sc1nc3n(c(=O)c12)CCCCC3,test_scaffolds
Cc1ccnc(SCC(O)c2ccccc2N)n1,test_scaffolds
CCNc1ccc(CSc2nccc(C)n2)cn1,test_scaffolds
N#Cc1ccc(CNC(=O)Cc2cccc(Br)c2)cc1,test_scaffolds
O=C(NCCCCOCc1ccccc1)N1CCC2(CC1)OCCO2,test_scaffolds
COc1c(C)cnc(CNC(=O)NC(C2CC2)C2CC2)c1C,test_scaffolds
COc1c(C)cnc(CNC(=O)NCCNC(=O)c2ccco2)c1C,test_scaffolds
COc1c(C)cnc(CNC(=O)NCCN(C)c2ccccc2)c1C,test_scaffolds
COc1c(C)cnc(CNC(=O)NCCc2cnn(C)c2)c1C,test_scaffolds
COc1c(C)cnc(CNC(=O)NCC2Cc3ccccc3O2)c1C,test_scaffolds
COc1c(C)cnc(CNC(=O)NCc2ccnn2C)c1C,test_scaffolds
COc1c(C)cnc(CNC(=O)NCCCn2cccn2)c1C,test_scaffolds
COc1c(C)cnc(CNC(=O)NCCCn2nc(C)cc2C)c1C,test_scaffolds
Cc1cn(CC(=O)N(C)Cc2cccnc2)c2ccccc12,test_scaffolds
CC(C)n1nccc1NC(=O)CCCOc1ccccc1Cl,test_scaffolds
O=C(NCc1nc(-c2ccccc2)cs1)C1CC1c1cccnc1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)c1ccn(-c2ccccc2Cl)n1,test_scaffolds
CC(C)NC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CCC(CC)NC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1ccc(C(=O)N2CCN(CC(O)c3ccccc3)CC2)cc1,test_scaffolds
Cc1ccc(C(=O)NCCCN2CC(C)OC(C)C2)c(O)c1C,test_scaffolds
O=C(COC(=O)c1ccc(F)c(Cl)c1)NCc1ccco1,test_scaffolds
CN(C(=O)COC(=O)c1cccs1)c1ccc(F)cc1,test_scaffolds
Cc1ccc(F)cc1NC(=O)COC(=O)c1cccs1,test_scaffolds
CCN(C(=O)COC(=O)c1sccc1C)c1ccccc1,test_scaffolds
CC(=O)c1cccc(C(=O)OCC(=O)NCc2ccco2)c1,test_scaffolds
Cn1c(=O)oc2cc(C(O)C3CCCCO3)ccc21,test_scaffolds
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)NCc1ccco1,test_scaffolds
CC(C)(C)n1nc(C2CC2)cc1C(=O)OC(C(N)=O)c1ccccc1,test_scaffolds
Cc1nc2ccccc2n1CCCNC(=O)c1cn2cccnc2n1,test_scaffolds
Cc1ccc2ncn(CC(O)COCc3ccccc3)c(=O)c2c1,test_scaffolds
Cc1ccc2ncn(CC(O)COCc3ccccc3F)c(=O)c2c1,test_scaffolds
Cc1cc(NC(=O)c2ccc(S(=O)(=O)C3CCCC3)cc2)[nH]n1,test_scaffolds
Cc1noc(NC(=O)c2ccc(S(=O)(=O)C3CCCC3)cc2)n1,test_scaffolds
O=C(NCc1ccccc1CO)c1ccn(-c2ccccc2Cl)n1,test_scaffolds
O=C(COC1CCCC1)NCc1ccc(C2OCCO2)cc1,test_scaffolds
O=C(Cc1ccc2c(c1)CCO2)NCc1ccc(C2OCCO2)cc1,test_scaffolds
N#Cc1cnn(C(=O)c2ccn(-c3ccccc3Cl)n2)c1N,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2cccc(NC(=O)C3CC3)c2)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)CCOc2ccccc2)cc1,test_scaffolds
Cc1ccc(NC(=O)N(C)C2CC2)cc1NC(=O)N(C)C1CC1,test_scaffolds
C#CCN1CCC(C(=O)NCc2ncc(-c3ccccc3)[nH]2)CC1,test_scaffolds
O=C(CCCc1ccccc1)NCc1ncc(-c2ccccc2)[nH]1,test_scaffolds
Cc1nc(C)c(CC(=O)NCc2ncc(-c3ccccc3)[nH]2)c(=O)[nH]1,test_scaffolds
O=C(NCc1ncc(-c2ccccc2)[nH]1)C1CC1c1ccc(F)cc1,test_scaffolds
CC(OC(=O)c1ccc(=O)n(C)n1)c1ccc(F)c(Cl)c1,test_scaffolds
CC(OC(=O)c1ccc(=O)n(C)n1)c1cc(F)ccc1F,test_scaffolds
CC(C)Oc1ncc(C(=O)NCC(=O)Nc2cn[nH]c2)cc1Cl,test_scaffolds
O=C(CCc1nc2ccccc2s1)NCC(=O)Nc1cn[nH]c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)Nc2ccn(CCc3ccccn3)n2)c1,test_scaffolds
O=C(CNC(=O)c1ccoc1)NC1(c2ccccc2)CCC1,test_scaffolds
Cc1cc(C(=O)NCC(=O)NC2(c3ccc(F)cc3)CCC2)c(C)o1,test_scaffolds
Cc1occc1C(=O)NCC(=O)NC1(c2ccc(F)cc2)CCC1,test_scaffolds
O=C(CNC(=O)c1ccoc1)NC1(c2ccc(F)cc2)CCC1,test_scaffolds
Cc1ccc(C(=O)N2CCN(CC(O)c3ccccc3)CC2)cc1F,test_scaffolds
O=C(NCc1cn2cc(Cl)ccc2n1)c1cn2cccnc2n1,test_scaffolds
CC(C)(C)c1cn2nc(NCCc3nnc4ccccn34)sc2n1,test_scaffolds
OC(CN(Cc1cccc(F)c1)C1CC1)c1ccc(F)c(F)c1,test_scaffolds
COc1ccccc1CN(CC(O)c1c(F)cccc1F)C1CC1,test_scaffolds
COc1ccccc1CN(CC(O)c1ccc(F)cc1F)C1CC1,test_scaffolds
Cc1ccccc1-c1cc(NC(=O)CNC(=O)c2ccoc2)[nH]n1,test_scaffolds
O=C(CCCn1cncn1)NCC(=O)Nc1cccc(F)c1,test_scaffolds
O=C(CNC(=O)c1ccc[nH]c1=O)Nc1cccc(F)c1,test_scaffolds
O=C(NCc1cscn1)c1ccc(Br)cc1O,test_scaffolds
O=C(NCc1cscn1)c1c(O)cc(F)cc1F,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)NCc2cscn2)c1,test_scaffolds
Cc1cc(C(=O)NCC(=O)NCc2cscn2)c(C)o1,test_scaffolds
CCN(C)c1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
Cc1occc1C(=O)NCC(=O)NCc1cscn1,test_scaffolds
Cc1cc(Br)c(O)c(C(=O)NCc2cscn2)c1,test_scaffolds
NS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cscn2)c1,test_scaffolds
CCN(CC)c1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
O=C(NCc1cscn1)c1ccc(O)c(Cl)c1,test_scaffolds
Cc1ccc(C(=O)NCc2cscn2)c(O)c1C,test_scaffolds
CCS(=O)(=O)NCCCNC(=O)c1cc2ccc(C)cc2nc1C,test_scaffolds
CCS(=O)(=O)NCCCNC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
CC(C(=O)Nc1nccs1)N1CCN(c2ccccc2)CC1,test_scaffolds
Cc1csc(NC(=O)C(C)N2CCN(c3ccccc3)CC2)n1,test_scaffolds
CC(C(=O)Nc1nccs1)N1CCN(c2ccccc2F)CC1,test_scaffolds
CCC(C(=O)Nc1nccs1)N1CCN(c2ccccc2)CC1,test_scaffolds
COc1ccccc1N1CCN(C(C)C(=O)Nc2nccs2)CC1,test_scaffolds
O=C(c1ccsc1)N1CCN(CC(O)COc2ccccc2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(CC(C#N)CCC#N)CC2)c(C)o1,test_scaffolds
Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)Nc1nncs1,test_scaffolds
CC(C(=O)Nc1nccs1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
CCS(=O)(=O)NCCCNC(=O)c1ccc2ccccc2n1,test_scaffolds
O=C(CNC(=O)c1ccccc1)NCCc1c[nH]c2cc(F)ccc12,test_scaffolds
Cc1ccc(CC2CCCN(C(=O)c3nccnc3N)C2)cc1,test_scaffolds
O=C(CCc1ccncc1)Nc1cccc(CN2CCCCC2=O)c1,test_scaffolds
Cc1cn(CC(=O)NCCC(=O)N2CCN(C)CC2)c2ccccc12,test_scaffolds
CCS(=O)(=O)NCCCNC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
Cn1cc(Br)cc1C(=O)NCCc1nccs1,test_scaffolds
c1ccc(Cn2nnnc2Sc2nc3ccccc3o2)cc1,test_scaffolds
CC1CN(Cc2noc(-c3ccccc3)n2)C(C)CO1,test_scaffolds
Cc1cccc(N(CCC#N)C(=O)CN2CC(C)OCC2C)c1C,test_scaffolds
CN(CC(=O)N1CCCC1)c1cc(C(F)(F)F)nc2ncnn12,test_scaffolds
Cc1cn(CC(=O)Nc2ccc(O)cc2)c2ccccc12,test_scaffolds
COc1cc(C)ccc1OCCC(=O)Nc1cccc(CO)c1,test_scaffolds
CSc1nccn1-c1cccc(C(=O)Nc2cccc(CO)c2)c1,test_scaffolds
O=C(Nc1cccc(CO)c1)C1CC(=O)N(c2ccc(F)cc2F)C1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3cccc(CO)c3)CC2=O)cc1,test_scaffolds
COc1ccc(C(=O)NCc2cscn2)cc1OCCO,test_scaffolds
Cc1cc(C(=O)NCc2cscn2)cc(S(N)(=O)=O)c1C,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)NCc2cscn2)cc1,test_scaffolds
NS(=O)(=O)c1cc(C(=O)NCc2cscn2)ccc1Cl,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1Cc1cscn1,test_scaffolds
CCC1c2ccsc2CCN1Cc1csc(-c2ncccn2)n1,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCN(CC(N)=O)CC2)cc1F,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)C(C)N1CCN(CC(N)=O)CC1,test_scaffolds
CC(C)Oc1cccc(CN2CCN(C(=O)C3CCCO3)CC2)c1,test_scaffolds
NC(=O)N1CCCC(C(=O)NCc2cccc(C(F)(F)F)c2)C1,test_scaffolds
COc1cccc(CNC(=O)C2CCCN(C(N)=O)C2)c1,test_scaffolds
Cc1ccccc1CN(C)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
CC(NC(=O)C1CCCN(C(N)=O)C1)c1ccc(Cl)cc1Cl,test_scaffolds
CC(=O)NCCNC(=O)C(Cc1ccccc1)n1cnnn1,test_scaffolds
CN(Cc1cccc(Cl)c1)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
Cc1ccccc1C(C)NC(=O)C1CCCN(C(N)=O)C1,test_scaffolds
C#CCNC(=O)C(Cc1ccccc1)n1cnnn1,test_scaffolds
c1cnc(-c2nc(CN3CCc4sccc4C3)cs2)nc1,test_scaffolds
COCCCC(=O)C(C#N)c1nc(-c2ccccc2)cs1,test_scaffolds
CN(CC(=O)NC1CCCCNC1=O)c1ccc2ccccc2c1,test_scaffolds
CC(=O)N1CCN(Cc2cn3cc(Br)ccc3n2)CC1,test_scaffolds
COC(=O)c1ccccc1N(C)C(=O)COC(=O)C1CCC(=O)NC1,test_scaffolds
CC(C)(C)NCc1cc(OCc2cccs2)ccn1,test_scaffolds
O=C(NCc1cccc2ccccc12)c1ccnc(F)c1,test_scaffolds
CC(c1nc(-c2ccccc2)no1)N1CCOC(C(N)=O)C1,test_scaffolds
NC(=O)C1CN(Cc2noc(-c3ccccc3)n2)CCO1,test_scaffolds
Cc1ccc(C)c(OCCCN2CCOC(C(N)=O)C2)c1,test_scaffolds
Cc1cc(C)cc(OCCCN2CCOC(C(N)=O)C2)c1,test_scaffolds
CC(C)c1ccccc1OCC(O)CN1CCOC(C(N)=O)C1,test_scaffolds
Cc1cccc(OCC(O)CN2CCOC(C(N)=O)C2)c1,test_scaffolds
CC(C(=O)N(C)c1ccccc1)N1CCOC(C(N)=O)C1,test_scaffolds
Cc1nc2ccc(NC(=O)N3CCOC(C(N)=O)C3)cc2s1,test_scaffolds
O=C(NCc1cscn1)Nc1ccc(N2CCCC2=O)cc1,test_scaffolds
C#CCNC(=O)CNC(=O)Nc1ccccc1-c1cccs1,test_scaffolds
NC(=O)C1CN(C(=O)Nc2ccccc2N2CCCCCC2)CCO1,test_scaffolds
N#Cc1ccc(OC(=O)c2cccc(OCC(N)=O)c2)c(Cl)c1,test_scaffolds
Cc1nc(C)c(CC(=O)Oc2ccc(C#N)cc2Cl)c(=O)[nH]1,test_scaffolds
Cc1ccc(C#N)c(N2CCOC3CCCCC32)c1,test_scaffolds
Cc1cc(C)nc(SCC(O)c2cccc(N)c2)n1,test_scaffolds
Nc1ccc(Cl)cc1OCCN1CCNC1=O,test_scaffolds
CC(Oc1cc(Cl)ccc1N)C(=O)N1CCCCC1,test_scaffolds
Fc1cc(F)cc(CCNCc2cccc3c2OCO3)c1,test_scaffolds
Cc1cc(C(C)Nc2ccc(F)c(C#N)c2)c(C)o1,test_scaffolds
COC(=O)c1cc(CNc2ccc(F)c(C#N)c2)oc1C,test_scaffolds
N#Cc1cc(NC(=O)CCOc2ccccc2)ccc1F,test_scaffolds
N#Cc1cc(NC(=O)NC2CCCCC2)ccc1F,test_scaffolds
Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)NC(C)C1CCCO1,test_scaffolds
Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)NC1CC1,test_scaffolds
Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)NCC1CCCO1,test_scaffolds
N#Cc1cccc(CNC(=O)Cc2cccc(Br)c2)c1,test_scaffolds
COCCNC(=O)N(Cc1cccc(F)c1)CC1CCCO1,test_scaffolds
CC(C)NC(=O)N(Cc1cccc(F)c1)CC1CCCO1,test_scaffolds
CCCNC(=O)C1CCCN(C(=O)NCC2CCCO2)C1,test_scaffolds
CC(NC(=O)N1CCOC(C(N)=O)C1)c1ccc2c(c1)CCCC2,test_scaffolds
NC(=O)C1CN(C(=O)NCC2(c3ccccc3)CC2)CCO1,test_scaffolds
NC(=O)C1CN(C(=O)NCc2cccc(Cn3ccnc3)c2)CCO1,test_scaffolds
Cc1ccc(C)c(OCCCN2CCOCC2C)c1,test_scaffolds
CC1COCCN1Cc1noc(-c2ccccc2)n1,test_scaffolds
CC1COCCN1Cc1nc(Cc2ccccc2)no1,test_scaffolds
Cc1cccc(N(CCC#N)C(=O)CN2CCOCC2C)c1C,test_scaffolds
NC(=O)C1CN(C(=O)NCc2nc(-c3ccccc3)cs2)CCO1,test_scaffolds
FC(F)(F)c1ccccc1NCCc1cccnc1,test_scaffolds
FC(F)(F)c1ccccc1NCC1CCCOC1,test_scaffolds
COCc1cc(N)c2c(Cl)c(OC)cc(OC)c2n1,test_scaffolds
CCCNc1cc(COC)nc2c(Cl)cc(F)cc12,test_scaffolds
CNc1cc(COC)nc2c(F)c(F)c(F)cc12,test_scaffolds
CCCNc1cc(COC)nc2c(F)cc(F)cc12,test_scaffolds
COCc1cc(Cl)c2cc(OC)cc(OC)c2n1,test_scaffolds
COCc1cc(Cl)c2cc(F)cc(OC)c2n1,test_scaffolds
O=C(Oc1ccc(NC(=O)C2CC2)cc1)c1ccncc1,test_scaffolds
O=C(CSc1ccncc1)Oc1ccc(NC(=O)C2CC2)cc1,test_scaffolds
CC(CC(=O)Oc1ccc(NC(=O)C2CC2)cc1)c1ccccc1,test_scaffolds
O=C(Oc1ccc(NC(=O)C2CC2)cc1)c1ccc(-n2cncn2)cc1,test_scaffolds
O=C(CC1C=CCC1)Oc1ccc(NC(=O)C2CC2)cc1,test_scaffolds
O=C(CCC1CCCO1)Oc1ccc(NC(=O)C2CC2)cc1,test_scaffolds
COC(=O)N1CCC(NC(=O)N(C)C(C2CC2)C2CC2)CC1,test_scaffolds
O=C(CNC(=O)NCc1nnc2ccccn12)Nc1cccc(F)c1,test_scaffolds
CCc1ccc(C(C#N)NCC2CCCO2)s1,test_scaffolds
CCc1ccc(CNc2ccc(NC(C)=O)cc2)o1,test_scaffolds
CCc1ccc(CNc2cc(OC)cc(OC)c2)o1,test_scaffolds
CCc1ccc(CNc2cccc(NC(C)=O)c2)o1,test_scaffolds
CCc1ccc(CNc2cccc(C(=O)NC)c2)o1,test_scaffolds
CCC(=O)Nc1cccc(NCc2ccc(CC)o2)c1,test_scaffolds
CCc1ccc(CNc2ccc(C(=O)OC)cc2)o1,test_scaffolds
CCc1ccc(CNc2cccc(C(=O)OC)c2)o1,test_scaffolds
CCc1ccc(CNc2cc(NC(C)=O)ccc2F)o1,test_scaffolds
CCc1ccc(CNc2ccc(NC(C)=O)c(OC)c2)o1,test_scaffolds
CCc1ccc(CNc2ccc(Cn3cncn3)cc2)o1,test_scaffolds
CCCNC(=O)c1cccc(NCc2ccc(CC)o2)c1,test_scaffolds
CCc1ccc(CNc2cccc(-c3nnnn3C)c2)o1,test_scaffolds
CCc1ccc(CNc2cccc(C(N)=O)c2C)o1,test_scaffolds
CCc1ccc(CNc2cc(C(=O)N(C)C)ccc2C)o1,test_scaffolds
CCc1ccc(CNc2ccc(CC(=O)NC)cc2)o1,test_scaffolds
CCc1ccc(CNc2cc(NC(C)=O)ccc2OC)o1,test_scaffolds
CCc1ccc(CNc2ccc(CC(=O)N(C)C)cc2)o1,test_scaffolds
CCc1ccc(CNc2ccccc2SCC(N)=O)o1,test_scaffolds
CCc1ccc(CNc2ccc(CC(N)=O)cc2)o1,test_scaffolds
CCc1ccc(CNc2cccc(CN(C)C(C)=O)c2)o1,test_scaffolds
CCc1ccc(CNc2ccc(NC(=O)OC)cc2)o1,test_scaffolds
CCc1ccc(CNc2cccc(C(=O)NC)c2C)o1,test_scaffolds
CCNC(=O)c1ccc(C)c(NCc2ccc(CC)o2)c1,test_scaffolds
CCc1ccc(CNc2cc(C(N)=O)cc(F)c2C)o1,test_scaffolds
CCc1ccc(CNc2ccc(C)c(NC(C)=O)c2)o1,test_scaffolds
CCc1ccc(CNc2ccc(C(N)=O)c(Cl)c2)o1,test_scaffolds
CCc1ccc(CNc2ccccc2CC(N)=O)o1,test_scaffolds
CCc1ccc(CNc2cccc(Cn3cccn3)c2)o1,test_scaffolds
CCc1ccc(CNc2cc(NC(C)=O)ccc2C)o1,test_scaffolds
CCc1ccc(CNc2cccc(NC(N)=O)c2)o1,test_scaffolds
CCc1ccc(CNc2ccc(F)c(NC(C)=O)c2)o1,test_scaffolds
CCc1ccc(CNc2cccc(NC(=O)OC)c2)o1,test_scaffolds
CCc1ccc(CNc2ccc(NS(=O)(=O)CC)cc2)o1,test_scaffolds
CC1CCN(C(=O)c2cc(N)cn2C2CC2)C(C)C1,test_scaffolds
CC(OC(=O)c1nn(-c2ccccc2)c2c1CCCCC2)C(N)=O,test_scaffolds
CC1CCN(C(=O)c2nc(C(C)C)ncc2Cl)C(C)C1,test_scaffolds
CC1CCN(C(=O)COc2ccccc2C#N)C(C)C1,test_scaffolds
CC1CCN(C(=O)C2(C#N)CCCCCC2)C(C)C1,test_scaffolds
Cc1nn(-c2ccccc2)c(COC(=O)COC2CCCC2)c1C#N,test_scaffolds
O=C(OCCN1CCOC1=O)c1cccnc1Nc1cccc(F)c1,test_scaffolds
CC1CCCCC1NC(=O)NCc1cscn1,test_scaffolds
CCN(C(=O)NCc1cscn1)C1CCCCC1,test_scaffolds
CN(C(=O)NCc1cscn1)C1CCCCC1,test_scaffolds
O=C(NCc1cscn1)NC1CCC2(CC1)OCCO2,test_scaffolds
COCCN(Cc1ccco1)C(=O)NCc1cscn1,test_scaffolds
Cc1ccc2[nH]c(C3CCCN3C(=O)NCc3cscn3)nc2c1,test_scaffolds
O=C(NCc1cscn1)N(Cc1cccc(F)c1)CC1CCCO1,test_scaffolds
O=C(NCc1cscn1)NCc1ccccc1N1CCOCC1,test_scaffolds
O=C(NCCc1nc2ccccc2s1)NCc1cscn1,test_scaffolds
O=C(NCc1cscn1)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
Cn1cc(NCc2c[nH]c3ccccc23)ccc1=O,test_scaffolds
CCNC(=O)CCOc1ccc2c(c1)CCCC2=O,test_scaffolds
CCOC(=O)CN1CCC(C(=O)N2CC(C)OC(C)C2)CC1,test_scaffolds
Cc1cc(CN2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)on1,test_scaffolds
COC(=O)CCCN(C)C(=O)c1cccc2ncccc12,test_scaffolds
CCNC(=O)CCSc1nc2ccc(N)cc2o1,test_scaffolds
CCCOc1ccc2ncc(C#N)c(NCC)c2c1,test_scaffolds
CCc1cccc(CC)c1NCCc1ccncc1,test_scaffolds
Clc1ccc(-n2cccn2)c(NCc2ccc[nH]2)c1,test_scaffolds
NC(=O)c1ccc(C(=O)Oc2cccc(C(=O)NC3CC3)c2)cc1,test_scaffolds
Cc1cccnc1C(=O)N(C)Cc1cc(Br)cs1,test_scaffolds
CC(O)CN(C)C(=O)c1occc1-c1ccccc1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)N(C)CC(C)O,test_scaffolds
CC(O)CN(C)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
CC(O)CN(C)S(=O)(=O)c1c[nH]c2ncccc12,test_scaffolds
Cc1nc(C)c(CC(=O)Oc2cccc(C(=O)NC3CC3)c2)c(=O)[nH]1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccc(C(N)=O)cc2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)C(C)NC(=O)c2ccccc2)c1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Oc2cccc(C(=O)NC)c2)c1,test_scaffolds
CCOc1ccc(C(=O)Oc2cccc(C(N)=O)c2)cc1,test_scaffolds
NC(=O)c1ccc(C(=O)Oc2cccc(C(N)=O)c2)cc1,test_scaffolds
CS(=O)c1ccc(C(=O)Oc2cccc(C(N)=O)c2)cc1,test_scaffolds
NC(=O)c1cccc(OC(=O)c2ccc(-n3cccc3)cc2)c1,test_scaffolds
COCc1cccc(C(=O)Oc2cccc(C(N)=O)c2)c1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)Oc2cccc(C(N)=O)c2)c1,test_scaffolds
CC(NC(=O)c1ccccc1)C(=O)Oc1cccc(C(N)=O)c1,test_scaffolds
NC(=O)c1cccc(OC(=O)c2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Oc2cccc(C(N)=O)c2)cc1,test_scaffolds
NC(=O)c1cccc(OC(=O)c2cccc(N3CCCC3=O)c2)c1,test_scaffolds
CCOc1cccc(OCC(=O)c2cccn2C)c1,test_scaffolds
CN(CC(=O)Oc1cccc(C(N)=O)c1)C(=O)c1ccccc1,test_scaffolds
CC(C)C(=O)Nc1ccc(C(=O)Oc2cccc(C(N)=O)c2)cc1,test_scaffolds
CN(C(=O)C1CC1)c1ccccc1C(=O)Oc1cccc(C(N)=O)c1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Oc2cccc(C(N)=O)c2)c1,test_scaffolds
CC1CC1C(=O)Nc1cccc(C(=O)Oc2cccc(C(N)=O)c2)c1,test_scaffolds
Cc1cccc(OCCC(=O)Oc2cccc(C(N)=O)c2)c1C,test_scaffolds
COCc1ccccc1C(=O)Oc1cccc(C(N)=O)c1,test_scaffolds
Cc1nc(C)c(CC(=O)Oc2cccc(C(N)=O)c2)c(=O)[nH]1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)c2ccc(C(N)=O)cc2)c1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)c2ccc(S(C)=O)cc2)c1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Oc2cccc(C(=O)N(C)C)c2)c1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OC(=O)c1cccc(NC(N)=O)c1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OC(=O)c1ccc(C(N)=O)cc1,test_scaffolds
Cc1nccn1Cc1cccc(CNc2ncnc3c2cnn3C)c1,test_scaffolds
CN(Cc1ccccc1Cl)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
CC(NC(=O)C1CCCN(C(N)=O)C1)c1ccccc1Cl,test_scaffolds
CC(NC(=O)C1CCCN(C(N)=O)C1)c1cccc(Cl)c1,test_scaffolds
CCc1ccc(C(C)NC(=O)C2CCCN(C(N)=O)C2)cc1,test_scaffolds
CC(NC(=O)C1CCCN(C(N)=O)C1)c1cccc(C(F)(F)F)c1,test_scaffolds
COc1ccc(CN(C)C(=O)C2CCCN(C(N)=O)C2)cc1F,test_scaffolds
CNC(=O)c1cccc(NC(=O)Cn2c(C)cc3ccccc32)c1,test_scaffolds
COc1ccc(C)cc1C(C)NC(=O)C1CCCN(C(N)=O)C1,test_scaffolds
CC(NC(=O)C1CCCN(C(N)=O)C1)c1cc2ccccc2o1,test_scaffolds
NC(=O)N1CCCC(C(=O)NC(c2ccc(Cl)cc2)C2CC2)C1,test_scaffolds
CC(NC(=O)C1CCCN(C(N)=O)C1)c1ccc(-n2cncn2)cc1,test_scaffolds
N#Cc1cccc(OCCN2CCN(c3cc(C#N)ccn3)CC2)c1,test_scaffolds
COC(=O)Nc1ccc(OC(=O)c2ccccc2F)cc1,test_scaffolds
COC(=O)Nc1ccc(OC(=O)c2ccc(C#N)cc2)cc1,test_scaffolds
COC(=O)Nc1ccc(OC(=O)c2ccc(F)cc2F)cc1,test_scaffolds
COC(=O)Nc1ccc(OC(=O)c2cccc(C#N)c2)cc1,test_scaffolds
COC(=O)Nc1ccc(OC(=O)c2cc3c(C)nn(C)c3s2)cc1,test_scaffolds
COC(=O)Nc1ccc(OC(=O)c2c(F)cccc2F)cc1,test_scaffolds
COC(=O)Nc1ccc(OC(=O)C2(C#N)CCCC2)cc1,test_scaffolds
O=C(c1cc(Br)c[nH]1)N1CCC(CO)C1,test_scaffolds
CC(=O)Nc1nc(C(=O)N2CCC(CO)C2)cs1,test_scaffolds
O=C(C1CC(=O)N(C2CC2)C1)N1CCC(CO)C1,test_scaffolds
CCCn1cc(Br)cc1C(=O)N1CCC(CO)C1,test_scaffolds
CC(C)n1cc(Cl)cc1C(=O)N1CCC(CO)C1,test_scaffolds
CCCn1cc(Cl)cc1C(=O)N1CCC(CO)C1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N2CCC(CO)C2)cc1,test_scaffolds
O=S(=O)(c1c(Cl)cc(Cl)cc1Cl)N1CCC(CO)C1,test_scaffolds
O=S(=O)(c1cccc(F)c1)N1CCC(CO)C1,test_scaffolds
O=S(=O)(c1ccc(Cl)cc1)N1CCC(CO)C1,test_scaffolds
Cc1ccc(Br)cc1S(=O)(=O)N1CCC(CO)C1,test_scaffolds
O=S(=O)(c1ccc(F)cc1Cl)N1CCC(CO)C1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(CO)C2)c(Br)c1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(CO)C1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(CO)C2)c(Cl)c1,test_scaffolds
O=S(=O)(c1ccc(F)c(F)c1)N1CCC(CO)C1,test_scaffolds
O=S(=O)(c1ccc(F)cc1F)N1CCC(CO)C1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCC(CO)C2)cc1,test_scaffolds
O=S(=O)(c1c(Cl)cccc1Cl)N1CCC(CO)C1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCC(CO)C2)ccc1Br,test_scaffolds
N#Cc1cnc2ccccc2c1N1CCC(CO)C1,test_scaffolds
Cc1sc2ncnc(N3CCC(CO)C3)c2c1C,test_scaffolds
Cc1csc(C(C#N)C(=O)c2ccn(-c3ccccc3Cl)n2)n1,test_scaffolds
NC(=O)CNc1ccc(C(=O)OCc2nc3ccccc3o2)cc1,test_scaffolds
O=C(CN1CCCC1=O)Nc1cccc(OC(=O)c2cccs2)c1,test_scaffolds
Cc1ncn(-c2cc3c(cc2N)CCC(=O)N3)c1C,test_scaffolds
Cc1ncn(-c2nc3c(cc2C#N)CCCC3)c1C,test_scaffolds
N#Cc1ccc2c(c1)C1(CCN(C(=O)OCc3ccccc3)CC1)CN2,test_scaffolds
N#Cc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)nc1,test_scaffolds
N#Cc1ccc(NC(=O)c2cc3c(s2)CCCCC3)nc1,test_scaffolds
N#Cc1ccc(NC(=O)CCCc2ccccc2)nc1,test_scaffolds
N#Cc1ccc(NS(=O)(=O)Cc2ccccc2)nc1,test_scaffolds
Fc1ccc(-c2cn3nc(NCCCn4cncn4)sc3n2)cc1,test_scaffolds
COc1ccc(OCC(=O)N2CCC(C)CC2)c(C(N)=O)c1,test_scaffolds
COc1ccc(OCC(=O)N2CCCC(C)C2)c(C(N)=O)c1,test_scaffolds
COc1ccc(OCC(=O)N2CCCCC2)c(C(N)=O)c1,test_scaffolds
COc1ccc(OCC(=O)N2C(C)CCCC2C)c(C(N)=O)c1,test_scaffolds
COc1ccc(OCc2cc(=O)n3c(C)csc3n2)c(C(N)=O)c1,test_scaffolds
COc1ccc(OCC(=O)N2CCCCC2C)c(C(N)=O)c1,test_scaffolds
CC(C)(C)n1cc(C(=O)OCC(=O)c2ccc(O)cc2O)cn1,test_scaffolds
Cc1ccccc1CCC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1ccoc1C(=O)Nc1cc(Br)ccc1-n1cncn1,test_scaffolds
O=C(Nc1cc(Br)ccc1-n1cncn1)c1ccco1,test_scaffolds
Cc1ccc(SCCC(=O)NC2CCCCC2O)cc1C,test_scaffolds
O=C(CN1CCOC2CCCCC21)NCCOc1ccccc1,test_scaffolds
O=C(CCSc1ccccc1Cl)NC1CCCCC1O,test_scaffolds
O=C(CCN1CCOC2CCCCC21)Nc1ccccc1Cl,test_scaffolds
O=C(CCN1CCOC2CCCCC21)Nc1ccccc1F,test_scaffolds
O=C(CCN1CCOC2CCCCC21)Nc1ccc(Cl)cc1F,test_scaffolds
O=C(NC1CCCCC1O)c1cc(Br)cn1C1CC1,test_scaffolds
Cc1ccc(NC(=O)NC2CCCCC2O)cc1Cl,test_scaffolds
O=C(Nc1ccccc1Cl)NC1CCCCC1O,test_scaffolds
O=C(Nc1cc(Cl)ccc1Cl)NC1CCCCC1O,test_scaffolds
O=C(Nc1cccc(F)c1)NC1CCCCC1O,test_scaffolds
COc1cccc(NC(=O)NC2CCCCC2O)c1,test_scaffolds
O=C(Nc1ccccc1C(F)(F)F)NC1CCCCC1O,test_scaffolds
CC(=O)c1cccc(NC(=O)NC2CCCCC2O)c1,test_scaffolds
O=C(Nc1ccc(F)cc1F)NC1CCCCC1O,test_scaffolds
N#Cc1cccc(NC(=O)NC2CCCCC2O)c1,test_scaffolds
O=C(Nc1ccccc1F)NC1CCCCC1O,test_scaffolds
O=C(Nc1ccc(F)cc1)NC1CCCCC1O,test_scaffolds
CN(C1CCCCC1)S(=O)(=O)NC1CCCCC1O,test_scaffolds
Cc1ccc(CC(=O)NCCC(=O)N2CCc3sccc3C2)cc1,test_scaffolds
Cc1ccccc1CC(=O)NCCC(=O)N1CCc2sccc2C1,test_scaffolds
O=C(CCc1ccccc1)NCCC(=O)N1CCc2sccc2C1,test_scaffolds
Cc1cccc(CNC(=O)c2ccccc2Oc2cccnc2)n1,test_scaffolds
N#Cc1ccsc1C(=O)NCc1nncn1-c1ccccc1,test_scaffolds
N#Cc1ccsc1C(=O)NCc1nnc2n1CCCCC2,test_scaffolds
CNC(=O)C1CN(Cc2noc(C(C)(C)C)n2)c2ccccc2O1,test_scaffolds
Fc1cc(CCNc2nc3ccccc3o2)c2c(c1)COCO2,test_scaffolds
CCCC(C#N)C(=O)N1CCN(C2CCCC2)CC1,test_scaffolds
CC(Oc1ccc(F)cc1N)C(=O)N1CCCCC1,test_scaffolds
CCc1nc(COc2ccc(Br)cc2C(C)=O)no1,test_scaffolds
CC(=O)c1cc(Br)ccc1OCc1noc(C(C)C)n1,test_scaffolds
CC(=O)c1cc(Br)ccc1OCc1nccn1C,test_scaffolds
CC(=O)c1cc(Br)ccc1OCC1CC1,test_scaffolds
CCc1nc(COc2ccc(Br)cc2C(C)O)no1,test_scaffolds
CC(O)c1cc(Br)ccc1OCc1nccn1C,test_scaffolds
Cc1nc(COc2ccc(Br)cc2C(C)O)no1,test_scaffolds
CC(O)c1cc(Br)ccc1OCc1ncon1,test_scaffolds
CCc1nnc(CN2CCN(Cc3csc(C(C)(C)C)n3)CC2)o1,test_scaffolds
COc1ccc(O)c(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
Nc1ccsc1C(=O)NCCCOc1ccccc1,test_scaffolds
Cn1cnc(S(=O)(=O)NC2CCC(=O)CC2)c1,test_scaffolds
COc1ccc(NCC(C)(O)c2ccccc2)cn1,test_scaffolds
CC(O)(CSc1ccc(N)nc1)c1ccccc1,test_scaffolds
Cc1nnc(NCc2ccnc(OCC(F)(F)F)c2)c(C#N)c1C,test_scaffolds
CCS(=O)(=O)N1CCN(CC(=O)c2cc(C)[nH]c2C)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1,test_scaffolds
Nc1ccc(F)cc1N(Cc1ccsc1)C1CC1,test_scaffolds
Nc1nc2ccc(F)cc2n1-c1ccc(Cl)cc1,test_scaffolds
Nc1nc2ccc(F)cc2n1-c1ccc(F)c(F)c1,test_scaffolds
N#Cc1cccc(-n2c(N)nc3ccc(F)cc32)c1,test_scaffolds
N#Cc1ccc(-n2c(N)nc3ccc(F)cc32)cc1,test_scaffolds
Nc1nc2ccc(F)cc2n1-c1cc(F)cc(F)c1,test_scaffolds
Nc1nc2ccc(F)cc2n1-c1cccc(F)c1F,test_scaffolds
CC(Cc1ccsc1)n1c(N)nc2ccc(F)cc21,test_scaffolds
CC(c1nncn1C)n1c(N)nc2ccc(F)cc21,test_scaffolds
Cc1cccc(CC(=O)NCc2ccccc2N)c1,test_scaffolds
Cc1cccc(CC(=O)c2c[nH]c3ncccc23)c1,test_scaffolds
CC(=O)N1CCN(CCNc2nc3ccccc3s2)CC1,test_scaffolds
CCN(C(=O)CN1CCN(C(=O)c2ccc(C)c(F)c2)CC1)C1CC1,test_scaffolds
Cc1sc2nc(-c3ccccc3)nc(N(C)CC(N)=O)c2c1C,test_scaffolds
Cc1cccc(CC(=O)NCc2cccc(O)c2)c1,test_scaffolds
Cc1cc(C(=O)OCCn2c(=O)oc3ccccc32)[nH]n1,test_scaffolds
O=C(CCCOCC1CCOCC1)c1ccccc1,test_scaffolds
CC(OCC1CCOCC1)C(=O)c1cccc(Cl)c1,test_scaffolds
Cc1ccc(C(=O)C(C)OCC2CCOCC2)cc1,test_scaffolds
COc1cccc(C(=O)COCC2CCOCC2)c1,test_scaffolds
O=C(COCC1CCOCC1)c1ccc(F)cc1F,test_scaffolds
Cc1ccc(C(=O)COCC2CCOCC2)cc1C,test_scaffolds
O=C(COCC1CCOCC1)c1ccc(Br)cc1,test_scaffolds
N#Cc1ccc(C(=O)COCC2CCOCC2)cc1,test_scaffolds
COc1cc(C)c(C(C)Nc2ncccn2)cc1OC,test_scaffolds
Cc1cn2nc(NCc3ccc(OCC4CCCO4)cc3)sc2n1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
O=C(C1CCCC1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NC(C)c2cccc(S(N)(=O)=O)c2)c1,test_scaffolds
COC(=O)C(NCC1CCOCC1)c1ccccc1,test_scaffolds
c1cc(-n2cnnn2)ccc1NCC1CCOCC1,test_scaffolds
O=C(NC1CC1)c1cccc(NCC2CCOCC2)c1,test_scaffolds
c1cc(NCC2CCOCC2)cc(-c2nccs2)c1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)n1)c1ncnc2c1cnn2C,test_scaffolds
COc1ccccc1N(C)Cc1nc(-c2cccs2)no1,test_scaffolds
COc1ccccc1N(C)CC(=O)NCc1ccco1,test_scaffolds
COc1ccccc1N(C)CC(=O)NCC1CCCO1,test_scaffolds
CCn1cc(Br)cc1C(=O)NC1CCC1,test_scaffolds
O=S(=O)(NC1CCC1)c1cncc(C#CCO)c1,test_scaffolds
CCCNc1ccc(S(=O)(=O)NC2CCC2)cn1,test_scaffolds
CCNc1ncc(Br)cc1S(=O)(=O)NC1CCC1,test_scaffolds
Cc1nnc(NCCNc2ncc(Cl)cc2Cl)c(C#N)c1C,test_scaffolds
OCc1cn(-c2ccc(-c3ccccc3)cc2)nn1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Cn1cc(CO)nn1,test_scaffolds
Cc1cc(C)n2cc(Cn3cc(CO)nn3)nc2n1,test_scaffolds
OCc1cn(Cc2noc(-c3ccsc3)n2)nn1,test_scaffolds
O=C(Cn1cc(CO)nn1)N1CCc2ccccc2C1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Cn1cc(CCO)nn1,test_scaffolds
OCCc1cn(Cc2cc(-c3ccco3)on2)nn1,test_scaffolds
OCCc1cn(CC23CC4CC(CC(C4)C2)C3)nn1,test_scaffolds
CCCc1noc(CN2CCN(C(=O)c3cc(C)oc3C)CC2)n1,test_scaffolds
CCCCCNC(=O)CN1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(CC(=O)N3CCCC(C)C3)CC2)c(C)o1,test_scaffolds
CCC(C)(C)NC(=O)CN1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(CCOC(C)C)CC2)c(C)o1,test_scaffolds
COC(=O)CCN1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
COC(=O)CN1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(C)C(=O)N(C)CCC#N)CC2)c(C)o1,test_scaffolds
Cc1cc(C(=O)N2CCN(CCCC#N)CC2)c(C)o1,test_scaffolds
CCCCCNC(=O)C(C)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(C)C(=O)NCCC(C)C)CC2)c(C)o1,test_scaffolds
CCC(CC)NC(=O)C(C)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
CCCC(C)NC(=O)C(C)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
CCN(CC)C(=O)C(C)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
CCNC(=O)CCN1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
COc1cc(C(C)Nc2ncccn2)cc(OC)c1OC,test_scaffolds
Cc1cn2nc(NCc3cnn(Cc4ccccc4)c3)sc2n1,test_scaffolds
O=C(CN1CCOC(c2ccc(Cl)cc2)C1)NCC1CCCO1,test_scaffolds
CC(C)Oc1ccc(NC(=O)NC2CC2)c(F)c1,test_scaffolds
CC(C)Oc1ccc(NC(=O)NCC2CCCO2)c(F)c1,test_scaffolds
Cc1cccc(N2CCN(CC(=O)N(C)c3nccs3)CC2)c1,test_scaffolds
CC(c1cc2ccccc2o1)N(C)C(=O)CSc1nncs1,test_scaffolds
Cc1ccc(CCCC(=O)Nc2cccc(NS(N)(=O)=O)c2)cc1,test_scaffolds
Cc1cc(CN2CCN(CC(=O)N(C)Cc3cnn(C)c3)CC2)on1,test_scaffolds
Cc1cc(CN2CCN(CC(=O)NCCC(C)(C)C)CC2)on1,test_scaffolds
CCN(CC(C)C#N)C(=O)CN1CCN(Cc2cc(C)no2)CC1,test_scaffolds
COc1cccc(CCNc2ccc3nnc(C(F)(F)F)n3n2)c1,test_scaffolds
CC(Nc1cccc(F)c1C#N)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CCCc1c(C(=O)N(C)Cc2ccc(F)c(F)c2)[nH]c(C)c1C(C)=O,test_scaffolds
FC(F)(F)c1ccc(NCc2ccc(-n3cncn3)cc2)nc1,test_scaffolds
N#Cc1ccc(NCc2ccc(-n3cncn3)cc2)nc1,test_scaffolds
COC(=O)Nc1ccc(CNc2ncnc3c2oc2ccccc23)cc1,test_scaffolds
COC(=O)Nc1ccc(CNc2nccc(C(F)(F)F)n2)cc1,test_scaffolds
c1ccc2nc(NCCOc3ccc4c(c3)OCO4)cnc2c1,test_scaffolds
CCC(C)NC(=O)c1ccc(CNc2nn3cc(C)nc3s2)cc1,test_scaffolds
CC(NS(=O)(=O)c1cn(C)nc1N)C1CCCCC1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)NC(C)C2CCCCC2)c1,test_scaffolds
CC(NS(=O)(=O)c1ccc(O)cc1)C1CCCCC1,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)NC(C)C1CCCCC1,test_scaffolds
CCC(NS(=O)(=O)c1cn[nH]c1)C1CCCCC1,test_scaffolds
CCn1ccnc1COc1ccc(Cl)cc1C(C)=O,test_scaffolds
CCn1ccnc1COc1ccc(C#N)cc1OC,test_scaffolds
O=C(CN1CCN(C(=O)Cn2ccnc2)CC1)Nc1ccccc1,test_scaffolds
O=C(CCCNc1ncccn1)N1CCOC(c2ccc(F)cc2)C1,test_scaffolds
NC(=O)COc1ccc(NC(=O)CCc2ccncc2)cc1,test_scaffolds
CC(Nc1nc2ccccc2o1)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
N#Cc1ccc(NCCC(=O)N2CCCc3ccccc32)nc1,test_scaffolds
NC(=O)C1CCN(c2nc(-c3cccs3)nc3ccccc23)C1,test_scaffolds
CCOC(=O)c1sc2nc(C)nc(N3CCC(C(N)=O)C3)c2c1C,test_scaffolds
Cc1nc(N2CCC(C(N)=O)C2)c2c(-c3cccs3)csc2n1,test_scaffolds
CCc1cc2c(N3CCC(C(N)=O)C3)ncnc2s1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)Oc1cccc(N2CCCC2=O)c1,test_scaffolds
CC(CC(=O)Oc1cccc(N2CCCC2=O)c1)c1ccccc1,test_scaffolds
CN(Cc1ccccc1N1CCCC1)C(=O)Cn1cnnn1,test_scaffolds
CN(Cc1ccccc1N1CCCC1)C(=O)C1CC1,test_scaffolds
Cc1occc1C(=O)N1CCC(Nc2ccc(C#N)cn2)CC1,test_scaffolds
FC(F)(F)c1ccnc(NC2CCC3(CC2)OCCO3)n1,test_scaffolds
COc1ccc(C(C)Nc2nccc(C(F)(F)F)n2)cc1OC,test_scaffolds
CCN(CC)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(C)NS(=O)(=O)c1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
FC(F)(F)CN1CCC(CNc2ccc3nnnn3n2)C1,test_scaffolds
CC(Sc1nc2ccccc2o1)C(=O)N(C)CCC#N,test_scaffolds
CC(Sc1ccc2ccccc2n1)C(=O)N(C)CCC#N,test_scaffolds
NS(=O)(=O)c1ccc(OCCOc2ccc(F)cc2Cl)cc1,test_scaffolds
CC(Sc1cccc2cccnc12)C(=O)NC(C)(C)C,test_scaffolds
CC(Sc1nc2cc(Cl)ccc2o1)C(=O)N(C)CCC#N,test_scaffolds
c1cnc(N2CCCC(Nc3ncnc4ccccc34)C2)nc1,test_scaffolds
Cn1ncc2c(NCc3cccc(CN4CCOCC4)c3)ncnc21,test_scaffolds
COc1ccc(C(=O)NCC(=O)NC(C)C2CCCO2)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)NCC(=O)NC(C)C2CCCO2)c1,test_scaffolds
Cc1ccc(C(=O)NCC(=O)NC(C)C2CCCO2)cc1C,test_scaffolds
Cc1cc(SC(C)C(=O)N(C)CCC#N)nc2ccccc12,test_scaffolds
c1cnc(NCCN2CCN(c3ncccn3)CC2)nc1,test_scaffolds
COc1cc(OC)c(CNc2nn3cc(C)nc3s2)c(OC)c1,test_scaffolds
COc1ccc(CNc2nccc(C(F)(F)F)n2)c(OC)c1OC,test_scaffolds
CCOCc1ccccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
CCOCc1ccccc1NC(=O)NC1CCC(C)CC1,test_scaffolds
COc1cccc(CNc2ncnc3c2oc2ccccc23)c1OC,test_scaffolds
Cc1noc(CCCC(=O)N(C)CCc2ccccc2)n1,test_scaffolds
CN(CCc1ccccc1)C(=O)c1cn2cccnc2n1,test_scaffolds
O=c1[nH]ncc(NCCOc2cccc3ccccc23)c1Cl,test_scaffolds
Cc1ccccc1C1CCCN1c1c(C#N)c(=O)n(C)c(=O)n1C,test_scaffolds
N#Cc1ccc(Nc2cnn(CC(=O)NC3CC3)c2)nc1,test_scaffolds
NS(=O)(=O)N1CCN(CC(=O)NCCCC2CCCCC2)CC1,test_scaffolds
O=C(c1ccsc1)N1CCN(c2nccc(C(F)(F)F)n2)CC1,test_scaffolds
Cn1ncc2c(N3CCOC(c4ccc(Cl)cc4)C3)ncnc21,test_scaffolds
Cc1nc(NCC2COCCO2)c2c3c(sc2n1)CCC3,test_scaffolds
CCc1c(C(=O)NCc2ccc(C)cc2C)[nH]c(C)c1C(C)=O,test_scaffolds
Cc1noc(CCCC(=O)NCc2ccc3ccccc3c2)n1,test_scaffolds
COc1ccc(CN(C)C(=O)NC(C)c2ccccc2)cc1O,test_scaffolds
COc1ccc(CN(C)C(=O)NCc2cccc(Cl)c2)cc1O,test_scaffolds
CC(CNC(=O)NC(C)c1ccc2c(c1)OCCO2)Cn1cccn1,test_scaffolds
CCc1c(C(=O)NCc2ccc(C#N)cc2)[nH]c(C)c1C(C)=O,test_scaffolds
CCCc1c(C(=O)NCc2ccc(C#N)cc2)[nH]c(C)c1C(=O)OC,test_scaffolds
CN(CC(=O)Nc1nncs1)Cc1ccccc1C(F)(F)F,test_scaffolds
COCCN(Cc1ccco1)C(=O)c1cc(C(C)C)[nH]n1,test_scaffolds
CC(CNC(=O)NCCc1nnc2n1CCCCC2)Cn1cccn1,test_scaffolds
COc1ccc(CN(C)C(=O)NCc2cccc(C)c2)cc1O,test_scaffolds
CCOc1cccc(CNC(=O)N(C)Cc2ccc(OC)c(O)c2)c1,test_scaffolds
COc1ccc(CN(C)C(=O)NCc2ccc(C#N)cc2)cc1O,test_scaffolds
COCc1ccc(CNC(=O)N(C)Cc2ccc(OC)c(O)c2)cc1,test_scaffolds
NC(=O)COc1ccc(C(=O)Oc2ccc3c(c2)CCC3)cc1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)CCC1CCCC1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1c(F)cccc1Cl,test_scaffolds
Cn1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)n1,test_scaffolds
COc1ccccc1-c1c(C#N)c(C)nc(C=CN(C)C)c1C#N,test_scaffolds
O=C(Nc1nc(C2CC2)cs1)c1cccc(N2CCNC2=O)c1,test_scaffolds
COc1ccc(S(=O)N2CCN(C)CC2)c(OC)c1C,test_scaffolds
O=C(Nc1nccs1)C(c1ccccc1)N1CCCC1,test_scaffolds
CCN(CCc1ccccc1)C(=O)c1cn2cccnc2n1,test_scaffolds
CC(c1ccc(Cl)cc1Cl)N(C)CC(=O)Nc1nncs1,test_scaffolds
Cc1ccc(C(=O)NCc2ccnn2C)c(O)c1C,test_scaffolds
Cc1ccsc1CNC(=O)COc1cccc(S(C)(=O)=O)c1,test_scaffolds
CN1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1,test_scaffolds
COc1ccc(CN(C)C(=O)NC(C)c2ccc(C#N)cc2)cc1O,test_scaffolds
COC(=O)C1CCN(C(=O)c2cc(-c3csc(C)n3)c[nH]2)CC1,test_scaffolds
Cc1nc(-c2c[nH]c(C(=O)N3CCC(C(=O)N(C)C)CC3)c2)cs1,test_scaffolds
Cc1nc(-c2ccsc2)sc1C(=O)N1CCNC(=O)C1,test_scaffolds
Cc1cc(NC(=O)CNC(=O)c2ccc(N3CCCC3=O)cc2)no1,test_scaffolds
Cc1cc(NC(=O)c2nn(-c3ccccc3F)c(C)cc2=O)no1,test_scaffolds
COCC(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2nc[nH]n2)s1,test_scaffolds
O=C(Nc1nc[nH]n1)c1cccc(CS(=O)(=O)c2ccccc2)c1,test_scaffolds
O=C(Nc1nc[nH]n1)c1ccc(SCc2ccccc2)cc1,test_scaffolds
O=C(NCc1cccc(Cn2ccnc2)c1)c1cn2cccnc2n1,test_scaffolds
Cc1nccn1Cc1cccc(CNC(=O)c2cn3cccnc3n2)c1,test_scaffolds
CC(COc1ccc(F)cc1)NC(=O)N(C)CCc1ccccn1,test_scaffolds
CCN(CCC#N)C(=O)CN1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CCN(CC(C)C#N)C(=O)CN1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
O=C(COC1CCCC1)Nc1cccc(-c2ccn[nH]2)c1,test_scaffolds
O=C(Nc1cccc(N2CCOC2=O)c1)c1cc2c(cc1O)OCO2,test_scaffolds
CCC1c2ccsc2CCN1C(=O)c1ccco1,test_scaffolds
Cc1cc(C(=O)N2CCc3sccc3C2C)no1,test_scaffolds
Cc1cc(C(=O)NC(CN2CCOCC2)c2ccccc2)no1,test_scaffolds
Cc1c(C(C)NC(=O)c2ccc(Oc3ccccc3)nc2)cnn1C,test_scaffolds
Cc1c(C(C)NC(=O)c2csc(-c3cnn(C)c3)n2)cnn1C,test_scaffolds
Cc1cc(C)n(-c2ccccc2NC(=O)CSc2nncs2)n1,test_scaffolds
Cc1cc(C(C)NC(=O)c2cnn(C(C)(C)C)c2)c(C)s1,test_scaffolds
Cc1ccc(O)c(C(=O)NCCCOCc2ccco2)c1,test_scaffolds
CN(CC(=O)Nc1nc2c(s1)CCCC2)Cc1ccc(C#N)cc1,test_scaffolds
CC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,test_scaffolds
CC(=O)N1CCN(Cc2cc(Br)ccc2F)CC1,test_scaffolds
CCCc1nnc(NC(=O)C2CCCN2S(=O)(=O)CCC)s1,test_scaffolds
COCCn1nc(C(=O)N2CCN(C)CC2)ccc1=O,test_scaffolds
CCN1CCN(C(=O)c2ccc(=O)n(CCOC)n2)CC1,test_scaffolds
CCC1CCCCN1C(=O)c1ccc(=O)n(CCOC)n1,test_scaffolds
CC(Sc1nnnn1CC1CCCO1)C(=O)N(C)C,test_scaffolds
CC(C)C(Sc1nnnn1CC1CCCO1)C(=O)NC(C)(C)C,test_scaffolds
O=C(Nc1nc(-c2ccccn2)cs1)C1(c2ccccc2)CCC1,test_scaffolds
CSc1nccn1-c1ccc(C(=O)N(C)Cc2cc(C)on2)cc1,test_scaffolds
Cc1cnn(-c2ccc(C(=O)N(C)Cc3cc(C)on3)cc2)c1,test_scaffolds
Cc1cc(CN(C)C(=O)COCc2ccccc2Cl)no1,test_scaffolds
COC(=O)c1cc(CNC(=O)CNC(=O)c2ccoc2C)oc1C,test_scaffolds
Cc1cc(CN2CCN(S(=O)(=O)c3cccnc3)CC2)on1,test_scaffolds
O=C(CS(=O)(=O)c1ccccn1)NCC1(c2ccccc2)CCC1,test_scaffolds
CC(C(=O)Nc1ccc(F)cc1Cl)S(=O)(=O)c1ccccn1,test_scaffolds
Cc1cc(C)c(NC(=O)C(C)S(=O)(=O)c2ccccn2)c(C)c1,test_scaffolds
CC(C)N(C(=O)C(C)S(=O)(=O)c1ccc2ccccc2n1)C(C)C,test_scaffolds
O=C(NCC1Cc2ccccc2O1)c1cn2cccnc2n1,test_scaffolds
Cc1ccccc1S(=O)(=O)C(C)C(=O)N1c2ccccc2CC1C,test_scaffolds
Cc1ccccc1S(=O)(=O)CC(=O)N(C)CC(=O)NC1CC1,test_scaffolds
CC1CN(Cc2ccn(C)c(=O)c2)CCN1Cc1ccn(C)c(=O)c1,test_scaffolds
Cc1cc(C)cc(OCCN(C)C(=O)Cc2c(C)noc2C)c1,test_scaffolds
Cc1cc2oc(=O)cc(Cn3cnnc3C#N)c2cc1C(C)C,test_scaffolds
Cc1ccc2c(Cn3cnnc3C#N)cc(=O)oc2c1C,test_scaffolds
Cc1cc2oc(=O)cc(Cn3cnnc3C#N)c2cc1C,test_scaffolds
Cc1ccc(NC(=O)COC(=O)C2(C#N)CCCC2)c(Cl)c1,test_scaffolds
CC1CN(C(C)c2nc(-c3ccccc3)no2)CC(C)O1,test_scaffolds
Fc1cccc(CSc2nnnn2-c2ccccc2)c1F,test_scaffolds
Cc1cc(-n2c(C)cc(C(=O)CN(C)Cc3ccccc3)c2C)no1,test_scaffolds
CCN(C(=O)C(C)N1CCN(C(C)=O)CC1)c1ccccc1,test_scaffolds
CC(=O)N1CCN(Cc2cccc(F)c2F)CC1,test_scaffolds
CC(c1nc(-c2ccccc2)no1)N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1noc(CCCC(=O)Nc2cccc(Oc3cnccn3)c2)n1,test_scaffolds
O=C(Nc1cccc(Oc2cnccn2)c1)c1cn2cccnc2n1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)COC1CCCCC1,test_scaffolds
Cc1csc(N2CCN(C(=O)CCCc3nc(C)no3)CC2)n1,test_scaffolds
Cc1csc(N2CCN(C(=O)CSc3nncs3)CC2)n1,test_scaffolds
Cn1cc(NC(=O)CCc2nc3ccccc3n2-c2ccccc2)cn1,test_scaffolds
Cn1cc(NC(=O)CCc2ccccc2Br)cn1,test_scaffolds
CC(C(=O)N(C)CCC#N)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CC(C(=O)N(C)CCC#N)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CNC(=O)CN1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1,test_scaffolds
CC(Cn1cccn1)NC(=O)COc1ccc(C(F)(F)F)cc1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)NC(C)Cn2cccn2)c1,test_scaffolds
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2cc[nH]n2)CC1,test_scaffolds
CC(Sc1nnnn1C1CCCC1)C(=O)N(C)C,test_scaffolds
CC(Sc1nnnn1C1CCCC1)C(=O)N(C)CCC#N,test_scaffolds
CC(Sc1nnnn1C1CCCC1)C(=O)N(C(C)C)C(C)C,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)CC(F)(F)F)CC1,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)c2cccc(CC#N)c2)CC1,test_scaffolds
Cc1ccc(C(=O)NCc2ncc(-c3ccccc3)o2)c(C)n1,test_scaffolds
COc1cccc(OCC(=O)N(C)CC(=O)Nc2ccccc2)c1,test_scaffolds
CC(C)Oc1ccc(CCNC(=O)c2cn3cccnc3n2)cc1,test_scaffolds
COc1ccc(C(C)NC(C)C(=O)NCc2ccc(C)cc2)cc1F,test_scaffolds
N#Cc1ccc(CNC(CN2CCOCC2)c2ccccc2)cc1,test_scaffolds
CCOC(=O)CN1CCN(Cc2ccsc2)CC1,test_scaffolds
CCn1c(=O)[nH]c2cc(C(=O)NCC3CCC3)ccc2c1=O,test_scaffolds
N#Cc1c(F)cccc1N1CCC(n2c(=O)[nH]c3ccccc32)CC1,test_scaffolds
CCCNc1ncccc1CN1CCCS1(=O)=O,test_scaffolds
CCNc1ncccc1Cn1ncc2ccccc21,test_scaffolds
NC(=O)CSc1ccccc1C(=O)Oc1ccccc1F,test_scaffolds
NC(=O)CSc1ccccc1C(=O)Oc1ccccc1Cl,test_scaffolds
NC(=O)CSc1ccccc1C(=O)Oc1ccc(Cl)cc1,test_scaffolds
Cc1cccc(OC(=O)c2ccccc2SCC(N)=O)c1,test_scaffolds
COC(=O)c1ccc(OC(=O)C2(C#N)CCCC2)cc1,test_scaffolds
Cc1ccc(C)c(OC(=O)c2ccccc2SCC(N)=O)c1,test_scaffolds
Cc1ccc(OC(=O)c2ccccc2SCC(N)=O)cc1C,test_scaffolds
CC1CC=CCC1COC(=O)Cn1nnc2ccccc2c1=O,test_scaffolds
CCc1ccc(OC(=O)c2ccccc2SCC(N)=O)cc1,test_scaffolds
Cc1oc(C)c(C(=O)OCc2nc3ccccc3[nH]2)c1C,test_scaffolds
Cc1cccc(OC(=O)c2ccccc2SCC(N)=O)c1C,test_scaffolds
CCc1cccc(OC(=O)c2ccccc2SCC(N)=O)c1,test_scaffolds
N#CC1(C(=O)Oc2cccc(C(=O)NCc3ccccc3)c2)CCCC1,test_scaffolds
N#CC(C(=O)Cc1ccc2c(c1)OCO2)c1ccc2ccccc2n1,test_scaffolds
NC(=O)C1(CNC(=O)Cc2ccc3c(c2)OCCO3)CCOCC1,test_scaffolds
Cc1nn(-c2ccccc2)nc1C(=O)NCC1(C(N)=O)CCOCC1,test_scaffolds
NC(=O)C1(CNC(=O)Cn2ccccc2=O)CCOCC1,test_scaffolds
Cc1cc(C)n2nc(C(=O)NCC3(C(N)=O)CCOCC3)nc2n1,test_scaffolds
Cc1cc(C(=O)NCC2(C(N)=O)CCOCC2)c2ccccc2n1,test_scaffolds
NC(=O)C1(CNC(=O)c2ccc(-c3ccccc3F)o2)CCOCC1,test_scaffolds
NC(=O)C1(CNC(=O)c2cnn(Cc3ccccc3)c2)CCOCC1,test_scaffolds
NC(=O)C1(CNC(=O)Cc2coc(-c3ccccc3)n2)CCOCC1,test_scaffolds
Cc1ccc(-c2cc(C(=O)NCC3(C(N)=O)CCOCC3)[nH]n2)cc1,test_scaffolds
Cc1cc(C(=O)NCC2(C(N)=O)CCOCC2)c2c(C)nn(C)c2n1,test_scaffolds
Cc1cc(C(=O)NCC2(C(N)=O)CCOCC2)c2ccc(F)cc2n1,test_scaffolds
CCN(Cc1cccc(NC(=O)CCc2ccncc2)c1)C(C)=O,test_scaffolds
N#Cc1ccc(OC(=O)c2ccccc2SCC(N)=O)c(Cl)c1,test_scaffolds
CNc1ncccc1COc1ccc2c(c1)CCC2,test_scaffolds
CCNc1cc(COCC2CCOCC2)ccn1,test_scaffolds
CCNc1ncccc1CSc1cccc(OC)c1,test_scaffolds
CNc1cc(CSc2nc3ccccc3[nH]2)ccn1,test_scaffolds
CCNc1ncccc1CSc1ccc(OC)cc1,test_scaffolds
CC(=O)Nc1ccc(SCc2cccnc2N)cc1,test_scaffolds
CCCNc1ncccc1CSc1ncccn1,test_scaffolds
Nc1ncccc1CSc1ccc(F)c(F)c1,test_scaffolds
Nc1ncccc1CSc1cc(F)ccc1F,test_scaffolds
CCNc1ncccc1CSc1ccccc1OC,test_scaffolds
CCCNc1ncccc1CSc1ncc(C)cn1,test_scaffolds
CCNc1ncccc1CSc1nc(C)cc(C)n1,test_scaffolds
Cn1cc(N)cc1C(=O)N1CCCC1CCCO,test_scaffolds
O=C(Cc1cccs1)N1CCCC1CCCO,test_scaffolds
O=C(c1cc(Cl)c[nH]1)N1CCCC1CCCO,test_scaffolds
CCCn1nc(C(=O)NC(C)c2nnc3ccccn23)ccc1=O,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N2CCCC2CCCO)c1,test_scaffolds
Nc1ccc(S(=O)(=O)N2CCCC2CCCO)cc1,test_scaffolds
CCn1cc(Cl)cc1C(=O)N1CCCC1CCCO,test_scaffolds
CCn1cccc1C(=O)N1CCCC1CCCO,test_scaffolds
O=S(=O)(c1cccc(Cl)c1)N1CCCC1CCCO,test_scaffolds
Cc1cccc(S(=O)(=O)N2CCCC2CCCO)c1,test_scaffolds
O=S(=O)(c1ccccc1F)N1CCCC1CCCO,test_scaffolds
O=S(=O)(c1ccc(O)cc1)N1CCCC1CCCO,test_scaffolds
Cc1noc(-c2ccc(C(=O)OCCn3cccn3)cc2)n1,test_scaffolds
CC(=O)c1csc(NC(=O)CCCc2c[nH]c3ccccc23)n1,test_scaffolds
CC(=O)c1csc(NC(=O)c2cccc(NC(=O)C3CC3)c2)n1,test_scaffolds
CC(C)c1cc(C(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)n[nH]1,test_scaffolds
CC1(C)CC(=O)c2sc(NC(=O)c3cc(C4CC4)[nH]n3)nc2C1,test_scaffolds
CCCn1nccc1NC(=O)CSc1nncs1,test_scaffolds
COCCCC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
Cc1ccccc1-c1csc(NC(=O)CSc2nncs2)n1,test_scaffolds
COc1ccccc1-c1nc(NC(=O)c2ccc(N(C)C)cc2)n[nH]1,test_scaffolds
COCc1cccc(C(=O)Nc2n[nH]c(-c3ccccc3OC)n2)c1,test_scaffolds
COc1ccccc1-c1nc(NC(=O)c2ccc(C)c(F)c2)n[nH]1,test_scaffolds
O=C(COC1CCCC1)NCCN1CCN(c2ccc(F)cc2)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,test_scaffolds
Cc1cc(CNCCc2ccccc2F)c(C)n1C,test_scaffolds
Cc1cc(CNCCc2cccc(F)c2)c(C)n1C,test_scaffolds
O=C(Cn1nc(-c2cccs2)oc1=O)NCC1CCCO1,test_scaffolds
Cc1cc(NC(=O)N(Cc2cccc(O)c2)C2CC2)n(C)n1,test_scaffolds
Cc1cc(NC(=O)N(Cc2ccc(Cl)cc2)C2CC2)n(C)n1,test_scaffolds
O=C(Nc1nccs1)NC1(c2ccccc2)CCC1,test_scaffolds
Cc1cc(NC(=O)N2CCC(c3nnc4n3CCC4)CC2)n(C)n1,test_scaffolds
CN(c1ccccc1)C1CCN(C(=O)Nc2nccs2)CC1,test_scaffolds
Cn1ncc2c(=O)[nH]c(CN(Cc3ccccc3)Cc3ccco3)nc21,test_scaffolds
CCC1c2ccsc2CCN1Cc1nc2c(cnn2C)c(=O)[nH]1,test_scaffolds
CC(C)C(CNC(=O)c1cn2cccnc2n1)c1ccccc1,test_scaffolds
COc1ccc(NC(=O)c2ccc(C)nc2C)cc1N1CCCC1=O,test_scaffolds
Cc1cc(N)cnc1Sc1ccc(F)cc1F,test_scaffolds
CNS(=O)(=O)c1cc(NC(=O)NC2CCCCC2)ccc1C,test_scaffolds
OC(COc1cccc2ccccc12)CSc1nnnn1C1CC1,test_scaffolds
O=C(NC1CCCCC1)NC1CCSc2ccc(F)cc21,test_scaffolds
O=C(Nc1cccc(C(=O)NC2CC2)c1)NC1CCCCC1,test_scaffolds
CN(CCc1ccccn1)C(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
O=C(NCCNC(=O)c1ccccc1Cl)c1cn2cccnc2n1,test_scaffolds
O=C(CSc1nncs1)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CC(C)c1cc(C(=O)NCc2ccnc(OC3CCCC3)c2)n[nH]1,test_scaffolds
O=C(Nc1ccccc1N1CCCCC1)NC1CC1,test_scaffolds
CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1ccccc1,test_scaffolds
CN(CC(N)=O)Cc1cc(Cl)cc2cccnc12,test_scaffolds
CN(CC(N)=O)Cc1c(Cl)ccc2cccnc12,test_scaffolds
CN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1ccc(F)cc1,test_scaffolds
CC(C)N(Cc1ccccn1)Cc1nc2c(cnn2C)c(=O)[nH]1,test_scaffolds
COc1ccccc1N(C)Cc1nc2c(cnn2C)c(=O)[nH]1,test_scaffolds
Cc1ccc(N(C)Cc2nc3c(cnn3C)c(=O)[nH]2)c(C)c1,test_scaffolds
CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1ccccc1C,test_scaffolds
CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1ccc(F)c(F)c1,test_scaffolds
CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1cccc(F)c1,test_scaffolds
Cc1cccc(N(C)Cc2nc3c(cnn3C)c(=O)[nH]2)c1C,test_scaffolds
CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1cc(C)ccc1C,test_scaffolds
CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1ccc(C)cc1C,test_scaffolds
CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1cc(C)cc(C)c1,test_scaffolds
O=C1CC(c2ccccc2)N(CCC(=O)N2CCOCC2)CCN1,test_scaffolds
CN(Cc1ccccc1F)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
CC(C)C(NC(=O)Cn1ccc(=O)[nH]c1=O)c1nc2ccccc2[nH]1,test_scaffolds
Nc1c(-c2c(Cl)cccc2Cl)nc(C2CC2)n1N,test_scaffolds
Nc1c(-c2c(F)cccc2Cl)nc(C2CC2)n1N,test_scaffolds
CC(C)c1nc2cc(N)ccc2n1-c1ccccc1F,test_scaffolds
Nc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccccc1F,test_scaffolds
CC(C)c1nc2cc(N)ccc2n1-c1cccc(C#N)c1,test_scaffolds
CC(C)c1nc2cc(N)ccc2n1-c1ccc(C#N)cc1,test_scaffolds
CCCc1nc2cc(N)ccc2n1-c1ccccc1,test_scaffolds
CC(C)c1nc2cc(N)ccc2n1-c1ccccc1,test_scaffolds
CCc1cccc(-n2c(C)nc3cc(N)ccc32)c1,test_scaffolds
Cc1cc(C)cc(-n2c(C)nc3cc(N)ccc32)c1,test_scaffolds
Cc1nc2cc(N)ccc2n1-c1ccc(Br)cc1,test_scaffolds
CCc1nc2cc(N)ccc2n1-c1cccc(C)c1,test_scaffolds
Nc1ccc2c(c1)ncn2-c1ccccc1Br,test_scaffolds
CCc1nc2cc(N)ccc2n1-c1ccccc1Br,test_scaffolds
Cc1ccc(-n2c(C)nc3cc(N)ccc32)c(F)c1,test_scaffolds
Nc1ccc2c(c1)ncn2-c1ccc(F)cc1Br,test_scaffolds
Nc1ccc2c(c1)ncn2-c1cccc(Cl)c1F,test_scaffolds
Cc1nc2cc(N)ccc2n1-c1ccc(Cl)cc1Cl,test_scaffolds
Cc1ccc(-n2cnc3cc(N)ccc32)cc1Cl,test_scaffolds
CCc1nc2cc(N)ccc2n1-c1cccc(Cl)c1,test_scaffolds
CC(C)c1nc2cc(N)ccc2n1-c1cccc(F)c1,test_scaffolds
Nc1ccc2c(c1)nc(C(F)(F)F)n2-c1cccc(F)c1,test_scaffolds
Cc1nc2cc(N)ccc2n1-c1ccc(Cl)cc1,test_scaffolds
Cc1ccc(C)c(-n2c(C)nc3cc(N)ccc32)c1,test_scaffolds
Cc1cc(Br)ccc1-n1cnc2cc(N)ccc21,test_scaffolds
CCc1nc2cc(N)ccc2n1-c1ccc(F)cc1,test_scaffolds
CC(C)c1nc2cc(N)ccc2n1-c1ccc(F)cc1,test_scaffolds
Nc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(F)cc1,test_scaffolds
Cc1cc(F)ccc1-n1c(C)nc2cc(N)ccc21,test_scaffolds
Nc1ccc2c(c1)ncn2-c1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1nc2cc(N)ccc2n1-c1ccc(C(F)(F)F)cc1,test_scaffolds
COc1ccc(C)cc1-n1cnc2cc(N)ccc21,test_scaffolds
Cc1nc2cc(N)ccc2n1-c1cc(F)ccc1F,test_scaffolds
CSc1ccc(-n2c(C)nc3cc(N)ccc32)cc1,test_scaffolds
C=CCN(Cc1cccs1)C(=O)CCC(=O)N1CCOCC1,test_scaffolds
COCCN(Cc1cccs1)C(=O)c1ccncc1,test_scaffolds
Nc1ccc2c(c1)ncn2-c1cccc(C(F)(F)F)c1,test_scaffolds
Cc1nc2cc(N)ccc2n1-c1cccc(C(F)(F)F)c1,test_scaffolds
Cc1ccc(-n2c(C)nc3cc(N)ccc32)c(Br)c1,test_scaffolds
Nc1ccc2c(c1)ncn2-c1ccc2c(c1)OCO2,test_scaffolds
Cc1nc2cc(N)ccc2n1-c1cccc(Br)c1,test_scaffolds
Nc1ccc2c(c1)nc(C1CC1)n2Cc1cccs1,test_scaffolds
Cc1nc2cc(N)ccc2n1-c1cc(Cl)ccc1F,test_scaffolds
Nc1ccc2c(c1)ncn2-c1cc(Br)ccc1F,test_scaffolds
N#Cc1c(F)cccc1-n1cnc2cc(N)ccc21,test_scaffolds
Nc1ccc2c(c1)ncn2CCCc1ccccc1,test_scaffolds
Cc1c(F)cccc1-n1c(C)nc2cc(N)ccc21,test_scaffolds
Cc1nc2cc(N)ccc2n1C(C)Cc1ccco1,test_scaffolds
CCOc1cccc(-n2cnc3cc(N)ccc32)c1,test_scaffolds
CCCc1ccccc1-n1cnc2cc(N)ccc21,test_scaffolds
CCc1nc2cc(N)ccc2n1CCc1ccsc1,test_scaffolds
Cc1nc2cc(N)ccc2n1-c1ccc(Cl)c(F)c1,test_scaffolds
Cc1nc2cc(N)ccc2n1C(C)Cn1ccnc1,test_scaffolds
CC(Cc1ccsc1)n1cnc2cc(N)ccc21,test_scaffolds
Cc1nc2cc(N)ccc2n1-c1ccc(Cl)cc1F,test_scaffolds
CCc1nc2cc(N)ccc2n1CCn1ccnc1,test_scaffolds
Cc1csc(=O)n1CCC(=O)N(C)CC12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)C(C)N1CC(C)OC(C)C1,test_scaffolds
CCN(C(=O)C(C)N1CC(C)OC(C)C1)c1ccccc1,test_scaffolds
CC(Cn1cccn1)Nc1ccc(Cl)cc1C#N,test_scaffolds
N#Cc1cc(Cl)ccc1Sc1ncccc1N,test_scaffolds
N#Cc1cc(Cl)ccc1-n1nnc2ccccc21,test_scaffolds
Cn1cnnc1Sc1ccc(Cl)cc1C#N,test_scaffolds
Cc1noc(C2CCCN(Cc3csc(C4CCCCC4)n3)C2)n1,test_scaffolds
CN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1ccc(C(C)(C)C)cc1,test_scaffolds
COC(=O)CN(Cc1cccc(F)c1)CC1CCCO1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)C(C)N1CCOCC1,test_scaffolds
CCN(C(=O)C(C)N1CCOCC1)c1ccccc1,test_scaffolds
CCOC(=O)NC1CCCN(CC(=O)c2[nH]c(C)c(C(C)=O)c2C)C1,test_scaffolds
CCOC(=O)N1CCN(C(C)C(=O)N(CC)c2ccccc2)CC1,test_scaffolds
CC1CCC(C(C)C)C(OC(=O)CN2CCC(C(N)=O)CC2)C1,test_scaffolds
O=C(NCCN1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1,test_scaffolds
CCCCc1nc(CSc2nc3nc(C)cc(C)n3n2)no1,test_scaffolds
Cc1cc(C)n2nc(SCc3noc(C(C)C)n3)nc2n1,test_scaffolds
CC(C)c1ncc(-n2ccc(C3CC3)n2)c(CO)n1,test_scaffolds
CN1CCN(CCOc2ccc(CC#N)cc2)C1=O,test_scaffolds
CN1CCN(CC(=O)c2ccc(F)cc2F)C1=O,test_scaffolds
CN1CCN(CC(=O)c2cccc(Br)c2)C1=O,test_scaffolds
CN1CCN(CC(=O)c2cc(F)ccc2F)C1=O,test_scaffolds
CCOc1ccc(C(=O)CN2CCN(C)C2=O)cc1,test_scaffolds
CN1CCN(CC(=O)c2ccccc2Cl)C1=O,test_scaffolds
CN1CCN(CC(=O)c2sccc2Br)C1=O,test_scaffolds
CN1CCN(CC(=O)c2ccc(Br)cc2)C1=O,test_scaffolds
CN1CCN(CC(=O)c2ccc(F)c(F)c2)C1=O,test_scaffolds
CC(C)c1ccc(C(=O)CN2CCN(C)C2=O)cc1,test_scaffolds
CN1CCN(CCOc2cccc(Br)c2)C1=O,test_scaffolds
Clc1ccc(-n2nnnc2SCc2noc(C3CC3)n2)cc1,test_scaffolds
c1ccc(Cc2nnc(SCc3noc(C4CC4)n3)o2)cc1,test_scaffolds
CCc1nc(COc2ccc(C(=O)OC)cc2OC)no1,test_scaffolds
CC(Cc1nnc(SCc2noc(C3CC3)n2)o1)c1ccccc1,test_scaffolds
Cc1cccc(-n2nnnc2SCc2noc(C3CC3)n2)c1C,test_scaffolds
CCc1nc(CSc2nnc(-c3ccncc3)n2C2CC2)no1,test_scaffolds
Cn1c(SCc2noc(C3CC3)n2)nc2ccsc2c1=O,test_scaffolds
CCc1nc(CSc2nnc(-c3sc(C)nc3C)o2)no1,test_scaffolds
CC(C)c1nc(CSc2ccc(C(=O)N3CCCC3)cn2)no1,test_scaffolds
CCCCc1nc(CSc2nc3nc(C)c(C)c(C)n3n2)no1,test_scaffolds
CCc1nc(CSc2nc3nc(C)c(C)c(C)n3n2)no1,test_scaffolds
O=C(NCc1ccncc1)c1ccccc1C(=O)c1cccs1,test_scaffolds
COC(=O)C1CCN(C(=O)c2nc3nc(C)cc(C)n3n2)CC1,test_scaffolds
C=CCn1nnnc1SCC(=O)NCc1cccc(Cl)c1,test_scaffolds
Cc1cc(C)n2nc(C(=O)N3CCCC(C(N)=O)C3)nc2n1,test_scaffolds
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC2CCCCC2C1,test_scaffolds
C=CCn1nnnc1SCC(=O)NCc1ccccc1C,test_scaffolds
O=C(Cn1ccccc1=O)NCCc1cc(F)cc2c1OCOC2,test_scaffolds
Nc1onc(C2CC3CCC2C3)c1-c1cccs1,test_scaffolds
CC(Cn1cccn1)Nc1cccc(Cl)c1C#N,test_scaffolds
COC(=O)CCN1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1,test_scaffolds
CN(CCc1ccncc1)c1cccc(Cl)c1C#N,test_scaffolds
Cn1cnnc1Sc1cccc(Cl)c1C#N,test_scaffolds
N#Cc1c(Cl)cccc1Sc1ncnc2nc[nH]c12,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2-n2ccnc2)c1C,test_scaffolds
Cc1nc(C)c(C(=O)Nc2ccccc2-n2ccnc2)s1,test_scaffolds
C=CCn1nnnc1SC(C)C(=O)NCc1ccccc1C,test_scaffolds
C=CCn1nnnc1SC(C)C(=O)NCc1ccccc1F,test_scaffolds
C=CCn1nnnc1SCC(=O)N(C)Cc1cnn(C)c1,test_scaffolds
C=CCn1nnnc1SCC(=O)Nc1cc(C(C)(C)C)nn1C,test_scaffolds
COc1ccc(C(=O)C(C)Sc2nnc(N3CCCC3)s2)cc1,test_scaffolds
c1cnc2c(CSc3nnc(N4CCCC4)s3)cccc2c1,test_scaffolds
CCOC(=O)N1CCN(Cc2cccc(F)c2F)CC1,test_scaffolds
COc1ccc(C2CCCN2C(=O)Cn2cnnn2)cc1,test_scaffolds
CCN(CCc1ccccc1N)Cc1ccncc1,test_scaffolds
O=C(CCc1cccnc1)N1CCCC1c1ccc2c(c1)OCCO2,test_scaffolds
Nc1cccc(CC(=O)N(CCO)C2CCCC2)c1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)Cc1cccc(N)c1,test_scaffolds
CCn1cc(COC(=O)Cc2cccc(N)c2)cn1,test_scaffolds
O=S(=O)(NCCOCCO)c1c[nH]c2ncccc12,test_scaffolds
Nc1cccc(CNC(=O)Cc2ccc(Br)cc2)c1,test_scaffolds
Nc1cccc(CNC(=O)Cc2ccccc2Cl)c1,test_scaffolds
Cc1ccc(CC(=O)NCc2cccc(N)c2)cc1,test_scaffolds
Cc1cccc(CC(=O)NCc2cccc(N)c2)c1,test_scaffolds
Cn1c(=O)ccn(CC(=O)Nc2ccccc2-n2ccnc2)c1=O,test_scaffolds
O=C(Nc1cccc(F)c1)C1CC(=O)N(c2cc(F)cc(F)c2)C1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Oc2ccccc2F)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)Oc2ccccc2F)ccc1F,test_scaffolds
CN(CC(=O)Nc1nncs1)Cc1ccc(C(F)(F)F)cc1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Oc2ccc(C(C)=O)cc2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)Oc2ccc(C(C)=O)cc2)ccc1F,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Oc2ccc(Cl)cc2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Oc2ccc(C)cc2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Oc2ccccc2C)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Oc2cccc(Cl)c2)c1,test_scaffolds
COCCOc1cccc(C(=O)Oc2ccc(C#N)cc2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Oc2cccc(F)c2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)Oc2cccc(F)c2)ccc1F,test_scaffolds
O=C(Nc1ccccc1F)C1CC(=O)N(c2cc(F)cc(F)c2)C1,test_scaffolds
CCSc1cc(C(=O)Nc2nc3ccccc3s2)ccn1,test_scaffolds
Cc1c(C(=O)Nc2ccc(C(N)=O)cc2)sc2ccc(F)cc12,test_scaffolds
N#Cc1ccc(NC(=O)C2CC(=O)N(c3cc(F)cc(F)c3)C2)cc1,test_scaffolds
O=C(CCc1nc(-c2cc(Br)cs2)no1)NC1CC1,test_scaffolds
COCC(=O)N1CCN(CC(=O)Nc2ccc(C)c(C)c2)CC1,test_scaffolds
COCC(=O)N1CCN(CC(=O)Nc2ccc(C)c(Cl)c2)CC1,test_scaffolds
COCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2F)CC1,test_scaffolds
COCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2Cl)CC1,test_scaffolds
COCC(=O)N1CCN(CC(=O)Nc2cc(C)cc(C)c2)CC1,test_scaffolds
CCc1ccc(NC(=O)CN2CCN(C(=O)COC)CC2)cc1,test_scaffolds
COCC(=O)N1CCN(CC(=O)Nc2c(C)cc(C)cc2C)CC1,test_scaffolds
COCC(=O)N1CCN(C(C)C(=O)Nc2cccc(C)c2)CC1,test_scaffolds
COCC(=O)N1CCN(C(C)C(=O)Nc2ccc(Cl)cc2)CC1,test_scaffolds
COCC(=O)N1CCN(C(C)C(=O)Nc2c(C)cc(C)cc2C)CC1,test_scaffolds
COCC(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2F)CC1,test_scaffolds
Cc1ccc(F)cc1NC(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1,test_scaffolds
CCc1ccc(CNC(=O)CN2CCN(C(=O)COC)CC2)s1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3cc(F)cc(F)c3)C2)c(F)c1,test_scaffolds
O=C(CCn1ncc(=O)c2ccccc21)OCc1nc2ccccc2[nH]1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2OCCOC)s1,test_scaffolds
Cc1ccc(F)c(NC(=O)C2CC(=O)N(c3cc(F)cc(F)c3)C2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)c1sc2ccc(F)cc2c1C,test_scaffolds
Cc1cccc(C)c1NC(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1,test_scaffolds
CCOc1ccccc1OC(=O)c1cc(NC(C)=O)ccc1F,test_scaffolds
CCOc1ccccc1OC(=O)c1ccc(F)c(NC(C)=O)c1,test_scaffolds
CCOc1ccc(OC(=O)c2cc(NC(C)=O)ccc2F)cc1,test_scaffolds
CCSc1cc(C(=O)Oc2ccc(NC(C)=O)cc2)ccn1,test_scaffolds
Nc1cccc(CNC(=O)Cc2cccc(Cl)c2)c1,test_scaffolds
N#CC1(NC(=O)Cc2cccc(Cl)c2)CCCC1,test_scaffolds
N#Cc1ccc(CNC(=O)Cc2cccc(Cl)c2)cc1,test_scaffolds
N#Cc1cccc(CNC(=O)Cc2cccc(Cl)c2)c1,test_scaffolds
Cc1ccccc1CN(C)C(=O)C1CCCN(C(=O)OC(C)(C)C)C1,test_scaffolds
COc1ccccc1CN(C)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
Cc1ccc(CN(C)C(=O)C2CCCN(C(=O)OC(C)(C)C)C2)cc1,test_scaffolds
CCc1[nH]c(C(=O)N2CCNC(=O)C2)c(C)c1C(=O)OC,test_scaffolds
Cc1cc(NC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)no1,test_scaffolds
CN(C)C(=O)CN(C)C(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccc(F)c(NC(C)=O)c2)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2cc(NC(C)=O)ccc2F)cc1,test_scaffolds
Cc1cnc(NC(=O)C(C(C)C)n2nnc(-c3ccccc3)n2)s1,test_scaffolds
Cc1nc2ccc(C(=O)N(Cc3ccccn3)C3CC3)cc2nc1C,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Oc2ccc3c(c2)CCC3)c1,test_scaffolds
CCc1ccccc1NC(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1,test_scaffolds
COc1ccc(OC)c(C2CCCN2C(=O)Cn2cnnn2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Oc2cccc(C(C)=O)c2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)Oc2cccc(C(C)=O)c2)ccc1F,test_scaffolds
COc1cc(C)ccc1OC(=O)c1ccc(F)c(NC(C)=O)c1,test_scaffolds
Cc1cc(F)ccc1NC(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1,test_scaffolds
COCCc1ccc(OC(=O)c2ccc(F)c(NC(C)=O)c2)cc1,test_scaffolds
COCCc1ccc(OC(=O)c2cc(NC(C)=O)ccc2F)cc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)Cn2cnnn2)c(OC)c1,test_scaffolds
CCSc1cc(C(=O)Oc2ccc(C#N)cc2OC)ccn1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1cc(NC(C)=O)ccc1F,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1ccc(F)c(NC(C)=O)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)c2sc3ccc(F)cc3c2C)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)Cn2ccc3ccc(Cl)cc32)cc1,test_scaffolds
CC(NC(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1)c1ccncc1,test_scaffolds
C=CCc1ccc(OC(=O)c2cc(NC(C)=O)ccc2F)c(OC)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)N2CCCc3cc(C)ccc32)c1,test_scaffolds
COCCOc1ncccc1C(=O)Nc1cccc2cccnc12,test_scaffolds
CCOc1cc(C#N)ccc1OC(=O)c1cc(NC(C)=O)ccc1F,test_scaffolds
CCOc1cc(C#N)ccc1OC(=O)c1ccc(F)c(NC(C)=O)c1,test_scaffolds
CCc1[nH]c(C(=O)N(C)Cc2ccc(O)cc2)c(C)c1C(=O)OC,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)N(C)Cc1ccc(O)cc1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)c1ccc2c(c1)CCCC2,test_scaffolds
CC(C)n1ncc2cc(C(=O)N(C)Cc3ccc(O)cc3)cnc21,test_scaffolds
COc1ccccc1-c1cc(C(=O)N(C)Cc2ccc(O)cc2)no1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)c1cccc(N2CCNC2=O)c1,test_scaffolds
CCc1c(C(=O)N(C)Cc2ccc(O)cc2)[nH]c(C)c1C(C)=O,test_scaffolds
CCCc1c(C(=O)N(C)Cc2ccc(O)cc2)[nH]c(C)c1C(=O)OC,test_scaffolds
O=C(CN1CCN(C(=O)C2CCCCC2)CC1)N1CCCCCC1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccc(C#N)cc3F)CC2)on1,test_scaffolds
CC(C)c1cc(C(=O)Nc2c[nH]ccc2=O)nn1C(C)(C)C,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccn(C)c(=O)c3)CC2)on1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3cccc(OC(C)C)c3)CC2)on1,test_scaffolds
O=C(CNC(=O)c1ccc(F)cc1)NCCC(=O)Nc1ccccn1,test_scaffolds
CC(C)=CC1C(C(=O)NCCC(=O)Nc2ccccn2)C1(C)C,test_scaffolds
O=C(Cc1csc(-c2ccccn2)n1)NCC(=O)NC1CC1,test_scaffolds
COC(=O)CC(NC(=O)c1cc(Cl)c[nH]1)c1ccccc1,test_scaffolds
CCOc1ccc(C2CCCN2C(=O)Cn2cnnn2)cc1,test_scaffolds
Cc1c(C(=O)Nc2cccc(C(N)=O)c2)sc2ccc(F)cc12,test_scaffolds
NC(=O)c1cccc(NC(=O)Cn2ccc3ccc(Cl)cc32)c1,test_scaffolds
Cc1occc1C(=O)N1CCN(CC(=O)N2CC(C)CC(C)C2)CC1,test_scaffolds
COCCOc1ncccc1C(=O)Nc1ccccc1N1CCCC1,test_scaffolds
CN(C(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1)c1ccccc1,test_scaffolds
CN(Cc1cccnc1)C(=O)Cn1ccc2ccc(Cl)cc21,test_scaffolds
CN(Cc1ccncc1)C(=O)C1CC(=O)N(c2cc(F)cc(F)c2)C1,test_scaffolds
NC(=O)C1CCCN1C(=O)CCNC(=O)c1ccc(F)cc1,test_scaffolds
CCc1ccsc1C(=O)N(C)Cc1cc(C)on1,test_scaffolds
Cc1cc(CN(C)C(=O)c2sccc2C(C)C)no1,test_scaffolds
O=C(CN1CCN(C(=O)C2CCCCC2)CC1)N1CCCCC1,test_scaffolds
CC(C(=O)NCc1ccc(-n2cccn2)cc1)n1cnc2ccccc21,test_scaffolds
CC(=O)c1cc(C(=O)NC(C)c2ccc(S(C)(=O)=O)cc2)n(C)c1,test_scaffolds
O=C(NCc1cc(-c2ccccc2)no1)c1cc(-c2cccnc2)on1,test_scaffolds
O=C(Nc1ccc2c(c1)oc1ccccc12)c1cn2cccnc2n1,test_scaffolds
CCNc1ccc(C)cc1C(=O)Nc1nncs1,test_scaffolds
CCCCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O,test_scaffolds
Cc1ccc(F)c(C(=O)NCCc2cccs2)c1,test_scaffolds
Cc1ccc(F)c(C(=O)NCCc2cccnc2)c1,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)CSc1nnnn1C(C)(C)C,test_scaffolds
Cc1ccc(F)c(C(=O)NCCCOCc2ccco2)c1,test_scaffolds
Cc1ccc(F)c(C(=O)N(C)Cc2csc(C)n2)c1,test_scaffolds
CCSc1cc(C(=O)N(C)C(C)c2cccs2)ccn1,test_scaffolds
CC(CNC(=O)COC1CCCC1)N1CCN(c2ccccc2)CC1,test_scaffolds
CC(C)c1cc(C(=O)NCc2ccc(OCC(F)(F)F)nc2)n[nH]1,test_scaffolds
Cc1nc(C)c(C(=O)NCCNc2ncnc3sccc23)s1,test_scaffolds
Cc1ncsc1C(=O)NCCNc1ncnc2sccc12,test_scaffolds
CCSc1cc(C(=O)NCc2ccnc(OC)c2)ccn1,test_scaffolds
Cc1nc(CCNC(=O)Cn2ccc3ccc(Cl)cc32)cs1,test_scaffolds
CCc1ccsc1C(=O)NCc1nncn1-c1ccccc1,test_scaffolds
CC(C)c1ccsc1C(=O)NCc1nncn1-c1ccccc1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)NCCC(=O)N2CCCC2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCCC(=O)N2CCCC2)ccc1F,test_scaffolds
Cc1c(C(=O)NCCC(=O)N2CCOCC2)oc2c(C)cccc12,test_scaffolds
Cc1ccc(CNc2ccc(N)cc2Br)o1,test_scaffolds
Cc1ccc(CNc2ccc(C(F)(F)F)cc2N)o1,test_scaffolds
Cc1ccc(CNc2ccc(Br)cc2N)o1,test_scaffolds
Cc1ccc(CNS(=O)(=O)c2cncc(Br)c2)o1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)NC2COc3ccccc3C2)c1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)NC1COc2ccccc2C1,test_scaffolds
CNc1ncccc1S(=O)(=O)NCc1ccc(C)o1,test_scaffolds
CNc1ncc(C(=O)NCc2ccc(C)o2)cc1Cl,test_scaffolds
Cc1ccc(CNC(=O)c2cnc(N)c(Cl)c2)o1,test_scaffolds
Cc1nn(CC(=O)NC2COc3ccccc3C2)c(=O)c2ccccc12,test_scaffolds
COCc1ccccc1C(=O)NC1COc2ccccc2C1,test_scaffolds
O=C(Cc1ccc(F)cc1)NC1(CO)CCCC1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)NC1(CO)CCCC1,test_scaffolds
CC(c1nc(N)nc(N(C)C)n1)N(C)CCc1ccccc1,test_scaffolds
CC1CC(N2CCC(C(=O)NCc3ccc(F)cc3)CC2)C(=O)O1,test_scaffolds
C=CCn1c(C)nnc1SCc1ccc(-n2cccn2)cc1,test_scaffolds
CCN(Cc1ccc(S(=O)(=O)N(C)C)o1)c1ccccc1,test_scaffolds
NC(=O)CCCNC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
COc1cc(-c2ccccc2)sc1C(=O)NCCCC(N)=O,test_scaffolds
CCC1CCCCN1C(=O)CNS(=O)(=O)c1cnn(C)c1,test_scaffolds
O=C(C1CCN(c2ccc(F)c(F)c2)C1=O)N1CCOCC1,test_scaffolds
O=C(C1CCN(c2ccc(Cl)c(Cl)c2)C1=O)N1CCOCC1,test_scaffolds
O=C(C1CCN(c2cc(Cl)ccc2Cl)C1=O)N1CCOCC1,test_scaffolds
CCSc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)ccn1,test_scaffolds
COCC(=O)N1CCN(C(=O)Cn2ccc3ccc(Cl)cc32)CC1,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccnc(OCc3ccccc3)c2)C1,test_scaffolds
NC(=O)C1CCN(C(=O)Cn2ccc3ccc(Cl)cc32)C1,test_scaffolds
O=C(Cc1cccc(F)c1)NC1(CO)CCCC1,test_scaffolds
CCC(C(=O)NC1(CO)CCCC1)c1ccccc1,test_scaffolds
O=C(NC1(CO)CCCC1)c1ccc2c(c1)CCC2,test_scaffolds
O=C(Cc1ccc(Cl)cc1)NC1(CO)CCCC1,test_scaffolds
NC(=O)COc1ccccc1C(=O)Oc1cccc(F)c1,test_scaffolds
NC(=O)COc1ccccc1C(=O)Oc1ccccc1F,test_scaffolds
Cc1ccc(OC(=O)c2ccccc2OCC(N)=O)cc1,test_scaffolds
Cc1cccc(OC(=O)c2ccccc2OCC(N)=O)c1,test_scaffolds
NC(=O)COc1ccccc1C(=O)Oc1cccc(Cl)c1,test_scaffolds
NC(=O)COc1ccccc1C(=O)N1CCCc2ccccc21,test_scaffolds
NC(=O)COc1ccccc1C(=O)Oc1ccccc1Cl,test_scaffolds
NC(=O)COc1ccccc1C(=O)Oc1ccc(F)cc1,test_scaffolds
Cc1ccc(C)c(OC(=O)c2ccccc2OCC(N)=O)c1,test_scaffolds
Cc1ccc(OC(=O)c2ccccc2OCC(N)=O)cc1C,test_scaffolds
NC(=O)COc1ccccc1C(=O)Oc1cccc(C(F)(F)F)c1,test_scaffolds
Cc1cccc(OC(=O)c2ccccc2OCC(N)=O)c1C,test_scaffolds
O=C(Cc1ccc(Cl)cc1Cl)NC1(CO)CCCC1,test_scaffolds
Cc1ccc(OC(=O)c2ccccc2OCC(N)=O)c(C)c1,test_scaffolds
N#Cc1ccc(OC(=O)c2ccccc2OCC(N)=O)c(Cl)c1,test_scaffolds
COC(C(=O)NC1(CO)CCCC1)c1ccccc1,test_scaffolds
O=C(Cc1cccc(Br)c1)NC1(CO)CCCC1,test_scaffolds
CCC(CC)(CO)NC(=O)c1cc2c(s1)CCC2,test_scaffolds
CCC(CC)(CO)NC(=O)C1Cc2ccccc2S1,test_scaffolds
O=C(Cc1ccsc1)NC1(CO)CCCCC1,test_scaffolds
O=C(Cn1cccnc1=O)NC1(CO)CCCCC1,test_scaffolds
O=C(NC1(CO)CCCCC1)c1ccc(=O)[nH]c1,test_scaffolds
O=C(NCC(=O)N1CCCCC1)c1cn2cccnc2n1,test_scaffolds
CC(C(=O)N(C)CC(=O)Nc1ccc(F)cc1F)n1cccn1,test_scaffolds
COc1ccc(NC(=O)c2cc(C(N)=O)cs2)cn1,test_scaffolds
O=C(NCCCc1ccccc1)C1CCN(c2ccc(F)cc2)C1=O,test_scaffolds
C=CCN1CC(C(=O)N(CC)CC)C=C2c3cccc4[nH]cc(c34)CC21,test_scaffolds
CCn1c(=O)[nH]c2cc(C(=O)N3CCC3c3ccccc3)ccc2c1=O,test_scaffolds
COc1cccc(CCn2c(=O)[nH]c3ccccc3c2=O)c1,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1C1CCC2(CC1)OCCO2,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1CCc1c(F)cccc1F,test_scaffolds
Cc1c(C(=O)NCCC(=O)N2CCCCC2)oc2c(C)cccc12,test_scaffolds
Cc1nc2ccc(NC(=O)c3cc(C(N)=O)cs3)cc2s1,test_scaffolds
CCc1c(C(=O)NCc2cccc(NC(C)=O)c2)[nH]c(C)c1C(C)=O,test_scaffolds
CCSc1cc(C(=O)Nc2ccsc2C(=O)OC)ccn1,test_scaffolds
CC(C)(C)CC(=O)NCC(=O)Nc1cccc2ncccc12,test_scaffolds
O=C1CN(C(=O)C2(c3cccc(Cl)c3)CCOCC2)CCN1,test_scaffolds
Cn1ccc(C(=O)NC2(CO)CCCCC2)cc1=O,test_scaffolds
CCCCOC(=O)CN1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)NC1(CO)CCCCC1,test_scaffolds
Cc1ccc(NC(=O)NC2(CO)CCCCC2)cc1,test_scaffolds
COCCN(Cc1cccs1)CC1CCCO1,test_scaffolds
CC1CCC(CO)(NC(=O)c2ccc(=O)[nH]c2)CC1,test_scaffolds
CC1CCCC(CO)(NC(=O)c2ccc[nH]c2=O)C1,test_scaffolds
Cc1ccc(CN(C)C(=O)C2CCN(c3ccc(F)c(F)c3)C2=O)o1,test_scaffolds
Cc1cc(C)cc(N2CCC(C(=O)N(C)Cc3ccc(C)o3)C2=O)c1,test_scaffolds
CN(CC(=O)Nc1nncs1)Cc1cccc(C(F)(F)F)c1,test_scaffolds
Cc1ccccc1-c1nnn(Cc2csc(-c3cnn(C)c3)n2)n1,test_scaffolds
Cc1ccccc1-c1nnn(CC(=O)N2CCC3(CC2)OCCO3)n1,test_scaffolds
Cc1ccccc1-c1nnn(CC(=O)N2CCOC3CCCCC32)n1,test_scaffolds
Cc1cccc(CNC(=O)c2sc3ccc(F)cc3c2C)n1,test_scaffolds
Cc1ccc(-c2cc(C(=O)NCC(C)Cn3cccn3)on2)cc1,test_scaffolds
CC(CNC(=O)C1CCCOC1c1ccccc1)Cn1cccn1,test_scaffolds
CC(c1cc(F)ccc1F)N(C)CC(=O)Nc1nncs1,test_scaffolds
NC(=O)c1csc(C(=O)NCCSc2ccc(Cl)cc2)c1,test_scaffolds
NC(=O)c1csc(C(=O)NCCSc2ccccc2)c1,test_scaffolds
Nc1ccc(-c2csc(Cc3cccnc3)n2)cc1,test_scaffolds
Nc1cccc(-c2csc(Cc3cccnc3)n2)c1,test_scaffolds
Nc1ccccc1-c1csc(Cc2cccnc2)n1,test_scaffolds
Cc1cccc(C2(C(=O)NCc3nc4ccccc4[nH]3)CC2)c1,test_scaffolds
CNc1cc(C(C)(C)C)nc(Cc2ccncc2)n1,test_scaffolds
Cc1cc(NC(=O)c2ccnc(OCc3ccccc3)c2)no1,test_scaffolds
Cc1ccc(C)c(CC(=O)NC2(C#N)CCCC2)c1,test_scaffolds
Cc1ccc(C)c(CC(=O)NC2CCC(=O)CC2)c1,test_scaffolds
CC(C)C(NCC(=O)Nc1nncs1)c1ccc(F)cc1,test_scaffolds
COc1cccc(CN2Cc3c(OC)ccc(OC)c3C(O)C2)c1,test_scaffolds
O=C(Cc1cccnc1)c1ccc(Cl)c(Cl)c1,test_scaffolds
COc1ccc(OC)c2c1CN(Cc1cccc(C#N)c1)CC2O,test_scaffolds
CN(CC1CCCCO1)C(=O)CCc1cc(F)ccc1F,test_scaffolds
Cc1nc2cc(NC(=O)CNC(=O)CC(C)(C)C)ccc2o1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cc(C(N)=O)cs2)cc1,test_scaffolds
CCOc1ccc(C2CCCN2C(=O)c2cc(C(N)=O)cs2)cc1,test_scaffolds
CCN(CC)c1nc2sc(C(=O)Nc3ccn(C)n3)cc2s1,test_scaffolds
CCN(C(=O)CCn1cc(Br)ccc1=O)C1CCCC1,test_scaffolds
CN(CCNC(=O)c1cc(C(N)=O)cs1)c1ccccc1,test_scaffolds
OC(CNCc1ccc(F)c(Cl)c1)c1cccs1,test_scaffolds
Cc1cc(C)nc(NCc2ccc(F)c(Cl)c2)n1,test_scaffolds
O=C(Cc1cccc(O)c1)NCc1ccc(F)c(Cl)c1,test_scaffolds
O=C(Cc1coc(-c2ccccc2)n1)N1CCCC1,test_scaffolds
CC1CCC(C(N)=O)CN1C(=O)COc1cc(Cl)ccc1Cl,test_scaffolds
CCOC(=O)N1CCCC(C(=O)NCc2ccccc2OCC)C1,test_scaffolds
CCOc1ccccc1CNC(=O)C1CCCN(C(N)=O)C1,test_scaffolds
CCOc1ccccc1CNC(=O)c1cc(Br)cn1C,test_scaffolds
CCOc1ccccc1CNC(=O)Cc1ccc(OC)c(F)c1,test_scaffolds
Cc1ccc(CN(C)c2c(N)ccc(F)c2F)o1,test_scaffolds
O=C(OCc1nc2ccccc2[nH]1)C1CC2CCC1C2,test_scaffolds
CCOc1ccccc1CNC(=O)Cc1ccc(F)cc1,test_scaffolds
CCOc1ccccc1CNC(=O)Cc1ccc(C)c(OC)c1,test_scaffolds
CCOc1ccccc1CNC(=O)Cn1nc2ccccn2c1=O,test_scaffolds
CCN(Cc1ccco1)c1c(N)ccc(F)c1F,test_scaffolds
Nc1ccc(F)c(F)c1N(Cc1ccsc1)C1CC1,test_scaffolds
CCOc1ccccc1CNC(=O)C1CCCN(S(C)(=O)=O)C1,test_scaffolds
Cc1cc(C(C)Nc2c(N)ccc(F)c2F)c(C)o1,test_scaffolds
NC(=O)c1ccccc1OCC(=O)N(C1CCCC1)C1CC1,test_scaffolds
CCc1ccc(CNC(=O)COc2ccccc2C(N)=O)s1,test_scaffolds
Nc1nc2ccc(F)c(F)c2n1-c1cccc(F)c1,test_scaffolds
Nc1nc2ccc(F)c(F)c2n1-c1ccc(Cl)cc1,test_scaffolds
Nc1nc2ccc(F)c(F)c2n1-c1ccc(F)cc1,test_scaffolds
Nc1nc2ccc(F)c(F)c2n1-c1ccccc1F,test_scaffolds
N#Cc1cccc(-n2c(N)nc3ccc(F)c(F)c32)c1,test_scaffolds
N#Cc1ccc(-n2c(N)nc3ccc(F)c(F)c32)cc1,test_scaffolds
Nc1nc2ccc(F)c(F)c2n1CCc1ccco1,test_scaffolds
O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc(F)cc1,test_scaffolds
COCC(C)Nc1cccc(-c2csc(C)n2)c1,test_scaffolds
CC1CC1c1ccc(CCC(=O)NCc2cn3ccccc3n2)o1,test_scaffolds
CCCCOc1cccc(NC(=O)Cn2c(C)csc2=O)c1,test_scaffolds
Cc1nccn1-c1ncccc1CNC(=O)CCC(=O)c1ccccc1,test_scaffolds
NC(=O)c1csc(C(=O)NCc2coc(-c3cccs3)n2)c1,test_scaffolds
COc1ccc2c(c1)CN(Cc1ccc(F)cc1)CO2,test_scaffolds
O=C(CN1CC2CC(C1)c1cccc(=O)n1C2)c1ccccc1,test_scaffolds
COc1ccc2nc(SCC(=O)N(C)Cc3cnn(C)c3)[nH]c2c1,test_scaffolds
CC(=O)c1cc(C(=O)NC(C)COc2cccc(C)c2)n(C)c1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)CCc2cccnc2)c1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)Cc2c(C)noc2C)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NC(C)COc2cccc(C)c2)c1,test_scaffolds
CCc1ccc(CNC(=O)COc2cccc(OC)c2)s1,test_scaffolds
CCc1ccc(CNC(=O)c2cnn(-c3ccccn3)c2C)s1,test_scaffolds
CC(Cc1ccccc1F)NC(=O)Cn1ccccc1=O,test_scaffolds
CC(Cc1ccccc1F)NC(=O)CC1OC(=O)c2ccccc21,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)CSc1nc2ccc(Cl)cc2[nH]1,test_scaffolds
CC(Cc1ccccc1F)NC(=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
CC(Cc1ccccc1F)NC(=O)c1ccc2c(c1)CCO2,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2cc(C(N)=O)cs2)c1,test_scaffolds
O=C(C1CCCC1)N1CCN(Cc2ccccn2)CC1,test_scaffolds
O=C(c1cnn(-c2ccccc2)n1)N1CCN(Cc2ccccn2)CC1,test_scaffolds
CCN(CC)C(=O)CN1CCN(C(=O)c2ccc(=O)n(C)n2)CC1,test_scaffolds
CC(Cc1ccccc1F)NC(=O)C(C)Sc1nncn1C,test_scaffolds
CC(Cc1ccccc1F)NC(=O)c1cn2cccnc2n1,test_scaffolds
CC(C)N(C(=O)CSc1nnc(-c2ccco2)n1N)C1CCCC1,test_scaffolds
NC(=O)c1csc(C(=O)N2CCCC2c2ccccc2)c1,test_scaffolds
O=C(c1cc(NCC2CCCO2)nc2ccccc12)N1CCOCC1,test_scaffolds
CC(C)CN1CC(C(=O)NCCNc2ncccc2C#N)CC1=O,test_scaffolds
CC(C)N1CC(C(=O)NCCNc2ncccc2C#N)CC1=O,test_scaffolds
N#Cc1cccnc1NCCNC(=O)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
N#Cc1cccnc1NCCNC(=O)c1cnc(-c2ccccc2)s1,test_scaffolds
Cc1ccccc1CC(C)NC(=O)CSc1nncn1C(C)C,test_scaffolds
CC=CCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)N2CCCC2c2ccc(F)cc2)c1,test_scaffolds
NC(=O)c1csc(C(=O)N2CCCC2c2ccc(F)cc2)c1,test_scaffolds
CCOC(=O)Nc1ccc2c(Cn3cnnc3C#N)cc(=O)oc2c1,test_scaffolds
CCc1cc2oc(=O)cc(Cn3cnnc3C#N)c2cc1Cl,test_scaffolds
O=C(NCCc1ccccc1C(F)(F)F)c1cnccn1,test_scaffolds
Cc1cc(NC(=O)N2CCCCC2c2nc3ccccc3s2)no1,test_scaffolds
CN(Cc1ccccc1N1CCOCC1)C(=O)Nc1cccnc1,test_scaffolds
O=C(Cn1ccccc1=O)NCCc1c(Cl)cccc1Cl,test_scaffolds
Cc1noc(CCCC(=O)NCCc2c(Cl)cccc2Cl)n1,test_scaffolds
O=C(NCCc1c(Cl)cccc1Cl)c1cn2cccnc2n1,test_scaffolds
O=C(NCc1ccccn1)N1CCCC1c1nc2ccccc2s1,test_scaffolds
O=C(NCc1cccnc1)NC1CCSc2ccccc21,test_scaffolds
O=C(NCc1ccco1)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
O=C(NCc1cccnc1)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CC1Oc2ccc(NC(=O)NCc3ccccn3)cc2NC1=O,test_scaffolds
O=C(NCc1ccccn1)Nc1cccc(C(=O)NC2CC2)c1,test_scaffolds
CC1Oc2ccc(NC(=O)NCc3ccco3)cc2NC1=O,test_scaffolds
CC1Oc2ccc(NC(=O)NCc3cccs3)cc2NC1=O,test_scaffolds
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)NCc1ccco1,test_scaffolds
O=C(NCc1cccnc1)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CN(CCNC(=O)NCc1ccccn1)c1ccccc1,test_scaffolds
O=C(CN1CCN(C(=O)Nc2cccnc2)CC1)NC1CC1,test_scaffolds
Cc1ccc(CC(=O)NC2CCN(c3ccccc3)CC2)cn1,test_scaffolds
CN1CCC(C(=O)NC2CCN(c3ccccc3)CC2)CC1=O,test_scaffolds
CCN(CC)C(=O)CCCNC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
CCN(CC)C(=O)CCCNC(=O)c1cnc2ccccn2c1=O,test_scaffolds
CCN(CC)C(=O)CCCNC(=O)c1cc(C)nc2cc(F)ccc12,test_scaffolds
O=C(NC1CCN(c2ccccc2)CC1)c1ccc2c(c1)OCO2,test_scaffolds
Cc1cc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)n1C(C)C,test_scaffolds
O=C(CCC(=O)N1CCOCC1)NC1CCN(c2ccccc2)CC1,test_scaffolds
CCn1c(C)cc(C(=O)NC2CCN(c3ccccc3)CC2)c1C,test_scaffolds
Cc1noc(CCCC(=O)NC2CCN(c3ccccc3)CC2)n1,test_scaffolds
COc1ccccc1N(C)Cc1ccc(S(=O)(=O)N(C)C)o1,test_scaffolds
CC(=O)N1CCN(C(=O)c2sccc2-c2ccc(C)cc2)CC1,test_scaffolds
COc1ccccc1C1(CNC(=O)c2cnc(C)cn2)CCCC1,test_scaffolds
CC1CCCCC1N(C)C(=O)CSc1nnc(-c2ccco2)n1C,test_scaffolds
CC(C)N(C(=O)CSc1nnc(-c2ccco2)n1C)C1CCCC1,test_scaffolds
COc1ccccc1C1(CNC(=O)C(C)OC)CCCC1,test_scaffolds
CC(C)c1c(C#N)c(N)nc2sc(C#N)c(N)c12,test_scaffolds
COc1cc(-c2c(C)c(C)nc(N)c2C#N)ccc1O,test_scaffolds
Cc1ccc(-c2nnn(Cc3csc(-c4cnn(C)c4)n3)n2)cc1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Nc3ccccn3)nc2n1,test_scaffolds
O=C(Cc1csc(-c2cccc(F)c2)n1)Nc1ccccn1,test_scaffolds
CC1CC1c1ccc(CCC(=O)Nc2ccccn2)o1,test_scaffolds
Cc1cccc(NC(=O)Cc2csc(-c3cccc(F)c3)n2)n1,test_scaffolds
O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)NCCCn1cccn1,test_scaffolds
CN(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)c1nccs1,test_scaffolds
CC(CCc1ccco1)NC(=O)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
Cc1ccc(SCCC(=O)NCc2nnc3n2CCCCC3)cc1,test_scaffolds
O=C(CCSc1ccc(F)cc1)NCc1nnc2n1CCCCC2,test_scaffolds
O=C(CSc1ccccc1F)NCc1nnc2n1CCCCC2,test_scaffolds
O=C(CCSc1ccccc1F)NCc1nnc2n1CCCCC2,test_scaffolds
CC(c1nc(=O)c2ccccc2[nH]1)N1CCC(N2CCNC2=O)CC1,test_scaffolds
CN(C)C(=O)CN1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CC(Sc1ccccc1)C(=O)N(C)Cc1cnn(C)c1,test_scaffolds
CCCCc1ccc(CC(=O)N(C)Cc2cnn(C)c2)cc1,test_scaffolds
CC1CCC(C(N)=O)CN1C(=O)COc1cc(Cl)cc(Cl)c1,test_scaffolds
CC1CCC(C(N)=O)CN1C(=O)COc1ccc(C(F)(F)F)cc1,test_scaffolds
COCCNC(c1cccnc1)c1nc(C)cs1,test_scaffolds
COCCNC(c1nc(C)cs1)C1CCOC1,test_scaffolds
NC(=O)CCOc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
COCCNC(c1cnn(C)c1)c1nccs1,test_scaffolds
COCCNC(c1nc(C(C)C)cs1)C1CCOC1,test_scaffolds
Cc1noc(CCCC(=O)Nc2nc(-c3ccco3)cs2)n1,test_scaffolds
COCCNC(c1nc(C)c(C)s1)C1CCOC1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)c3cc(C(N)=O)cs3)cc12,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)NC(C2CC2)C2CC2)ccc1F,test_scaffolds
NC(=O)c1csc(C(=O)Nc2ccccc2N2CCCCCC2)c1,test_scaffolds
O=C(NC1CCCC(C(F)(F)F)C1)c1cc(=O)c2ccccc2[nH]1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)Nc1nnc(C(C)C)s1,test_scaffolds
CC(=O)c1cc(C(=O)N(C)C(C)c2ccc(F)cc2)n(C)c1,test_scaffolds
CC1CCC(C(N)=O)CN1C(=O)COc1ccc(CC#N)cc1,test_scaffolds
COc1ccc(OCC(=O)N(C)C(C)c2cccs2)cc1,test_scaffolds
c1ccc(Cn2cnc3c(N4CCOCC4)ncnc32)cc1,test_scaffolds
CC(=O)c1ccc(OCC(=O)N(C)C(C)c2cccs2)cc1,test_scaffolds
CC(c1cccs1)N(C)C(=O)COc1ccc(F)cc1,test_scaffolds
O=C(CSc1ccc2ccccc2n1)N1CCC2(CC1)OCCO2,test_scaffolds
CCN(CCC#N)C(=O)CSc1ccc2ccccc2n1,test_scaffolds
CCN(CC(C)C#N)C(=O)CSc1ccc2ccccc2n1,test_scaffolds
CC(NC(=O)CSc1ccc2ccccc2n1)C(=O)N(C)C,test_scaffolds
COCc1ccc(CNC(=O)CSc2nc3ccccc3[nH]2)cc1,test_scaffolds
COCc1cccc(CNC(=O)CSc2nc3ccccc3[nH]2)c1,test_scaffolds
CCOc1cccc(CNC(=O)CSc2nc3ccccc3[nH]2)c1,test_scaffolds
CC(NC(=O)CSc1nc2ccccc2[nH]1)C(=O)N1CCCCC1,test_scaffolds
CCN(CC(C)C#N)C(=O)CSc1nc2ccccc2o1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)N(C)C(C)c1cccs1,test_scaffolds
CC(Sc1nnnn1-c1ccccc1)c1nc(C2CC2)no1,test_scaffolds
CC1CCC(C(N)=O)CN1C(=O)COc1ccccc1F,test_scaffolds
Cc1ccccc1OCC(=O)N1CCC(C(=O)NCCC(C)C)CC1,test_scaffolds
Cc1ccccc1OCC(=O)N1CC(C(N)=O)CCC1C,test_scaffolds
Cc1ccc(-c2cc(C(=O)NCCC(=O)NC3CCCC3)[nH]n2)cc1,test_scaffolds
O=C(CSc1ccncc1)NCCC(=O)NC1CCCC1,test_scaffolds
O=C(CCNC(=O)c1ccccc1-n1cccn1)NC1CCCC1,test_scaffolds
Cn1cnnc1SCC(=O)NCC1Cc2ccccc2O1,test_scaffolds
Cn1cnnc1SCC(=O)NCC1(c2ccccc2)CCCCC1,test_scaffolds
Cc1cc(C)cc(C2(C(=O)NCCC(=O)NC3CCCC3)CCC2)c1,test_scaffolds
Cc1ccc(CN(C(=O)CSc2nncn2C)C2CC2)o1,test_scaffolds
Cn1cnnc1SCC(=O)NCCc1cccc(Cl)c1Cl,test_scaffolds
Cn1cnnc1SCC(=O)NCCc1ccc(C(C)(C)C)cc1,test_scaffolds
Cc1ccc2nc3c(c(C(=O)NC(C)C(N)=O)c2c1)CCCC3,test_scaffolds
Cn1cnnc1SCC(=O)NCCN1CCc2ccccc21,test_scaffolds
Cn1cnnc1SCC(=O)Nc1nc(-c2ccco2)cs1,test_scaffolds
CC(NC(=O)c1cccnc1Sc1ccccc1)C(N)=O,test_scaffolds
Cc1ccc(Sc2ncccc2C(=O)NC(C)C(N)=O)cc1C,test_scaffolds
CC(=O)Nc1ccccc1OCC(=O)N(C1CCCC1)C1CC1,test_scaffolds
CCc1ccc(CNC(=O)COc2ccccc2NC(C)=O)s1,test_scaffolds
CC(NC(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(N)=O,test_scaffolds
COc1ccccc1OCCOc1ccccc1NC(C)=O,test_scaffolds
CNC(=O)CCN1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(CCC(=O)OC(C)(C)C)CC2)c(C)o1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3nnc(C)n3C)CC2)c(C)o1,test_scaffolds
COC(=O)c1ccc(OCC(=O)N2CCC3(CC2)OCCO3)cc1,test_scaffolds
CCN(CCC#N)C(=O)CN1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(CC(=O)NCCC(C)(C)C)CC2)c(C)o1,test_scaffolds
CCOc1ccc(C2CCCN2C(=O)CSc2n[nH]c(N)n2)cc1,test_scaffolds
CN(CCOc1ccccc1F)C(=O)CSc1n[nH]c(N)n1,test_scaffolds
Nc1nc(SCC(=O)NCCOc2ccc(F)cc2)n[nH]1,test_scaffolds
Cc1cccc(C)c1OCCNC(=O)CSc1n[nH]c(N)n1,test_scaffolds
Nc1nc(SCC(=O)NCCOc2cccc(Cl)c2)n[nH]1,test_scaffolds
Cc1cccc(N(CCC#N)C(=O)CSc2n[nH]c(N)n2)c1C,test_scaffolds
NC(=O)CCN(Cc1ccccc1)C(=O)Cc1c(F)cccc1Cl,test_scaffolds
NC(=O)CCN(Cc1ccccc1)C(=O)Cc1ccc(F)cc1,test_scaffolds
NC(=O)CCN(Cc1ccccc1)C(=O)Cc1ccccc1F,test_scaffolds
NC(=O)CCN(Cc1ccccc1)C(=O)Cc1cccc(F)c1,test_scaffolds
NC(=O)CCN(Cc1ccccc1)C(=O)Cc1ccccc1Cl,test_scaffolds
Cc1ccc(CC(=O)N(CCC(N)=O)Cc2ccccc2)cc1,test_scaffolds
NC(=O)CCN(Cc1ccccc1)C(=O)c1cc(-c2ccccc2)on1,test_scaffolds
CC1CCC(C(N)=O)CN1C(=O)COc1ccc(Cl)c(Cl)c1,test_scaffolds
CC1CCC(C(N)=O)CN1C(=O)COc1ccc(F)cc1Cl,test_scaffolds
Cc1ccc2nc(SCC(=O)N(C)Cc3cnn(C)c3)[nH]c2c1,test_scaffolds
Cc1nc(CC(=O)NC2CCN(C(=O)c3ccncc3)CC2)cs1,test_scaffolds
Nc1nn(CC(=O)NC2CCCCCC2)cc1Br,test_scaffolds
CCOc1c(Cl)cccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
CCOc1c(Cl)cccc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)NCCc2cccnc2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCCc2cccnc2)ccc1F,test_scaffolds
CCOc1c(Cl)cccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
CCOc1c(Cl)cccc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
CCOc1c(Cl)cccc1NC(=O)CCn1cncn1,test_scaffolds
Cc1ccc(CC(=O)NCc2ccc(N3CCCCC3=O)cc2)cn1,test_scaffolds
O=C(Cc1ccc(F)cc1)NC1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
O=C(CCc1ccsc1)NCc1ccc(N2CCCCC2=O)cc1,test_scaffolds
CC(=O)N1CCCC1C(=O)NCc1ccc(N2CCCCC2=O)cc1,test_scaffolds
O=C(NCc1ccc(N2CCCCC2=O)cc1)C1CCCCC1,test_scaffolds
O=C(NCc1ccc(N2CCCCC2=O)cc1)c1ccsc1,test_scaffolds
Cc1cc(C(=O)NCc2ccc(N3CCCCC3=O)cc2)c(C)s1,test_scaffolds
CCCCCC(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
Cc1cc(CN2CCN(C(=O)C(C)(C)C)CC2)on1,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3cnn(C)c3)CC2)on1,test_scaffolds
CC(=O)N1CCCN(C(=O)CCCc2c[nH]c3ccccc23)CC1,test_scaffolds
CCn1nc(C(=O)N2CCCN(C(C)=O)CC2)c2ccccc2c1=O,test_scaffolds
CC(=O)N1CCCN(C(=O)c2nc3nc(C)cc(C)n3n2)CC1,test_scaffolds
CC(=O)N1CCCN(C(=O)C2CC(=O)N(c3ccccc3F)C2)CC1,test_scaffolds
CC(C)N(C(=O)Cn1cnc2ccccc2c1=O)C1CCCC1,test_scaffolds
CC(=O)N1CCCN(C(=O)CCc2ccc(-c3ccccc3)o2)CC1,test_scaffolds
CC(=O)N1CCCN(C(=O)Cn2c(C)cc3ccccc32)CC1,test_scaffolds
CC(=O)N1CCCN(C(=O)CCc2cnn(-c3ccccc3)c2)CC1,test_scaffolds
Cc1cc(Cl)ccc1OCC(=O)N1CC(C(N)=O)CCC1C,test_scaffolds
CC1CCC(C(N)=O)CN1C(=O)COc1ccccc1C#N,test_scaffolds
COc1cccc(OCC(=O)N2CC(C(N)=O)CCC2C)c1,test_scaffolds
CCCc1cc(=O)[nH]c(SCC(=O)N(C)Cc2cnn(C)c2)n1,test_scaffolds
CC(NC(=O)CSc1ccccn1)C(=O)N1CCCCC1,test_scaffolds
CC(=O)N1CCc2cc(C(=O)OCCOc3ccccc3F)ccc21,test_scaffolds
CCCN(C(=O)C1COCCO1)C(C)c1cc2ccccc2o1,test_scaffolds
Cc1nn(CC(=O)N2CCOC3CCCC32)c(=O)c2ccccc12,test_scaffolds
Cc1cc(NC(=O)c2cccc(OCc3csc(C)n3)c2)no1,test_scaffolds
O=C(Cc1ccc2c(c1)OCCO2)N1CCOC2CCCC21,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)N1CCc2sccc2C1C,test_scaffolds
O=C(COCc1nc2ccccc2s1)N1CCOC2CCCC21,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCOC2CCCC21,test_scaffolds
Cc1nnc(SCC(=O)NCC2Cc3ccccc3O2)n1N,test_scaffolds
Cc1cc(C)c(CCNC(=O)CSc2nnc(C)n2N)c(C)c1,test_scaffolds
Cc1nnc(SCC(=O)NCCc2c(F)cccc2F)n1N,test_scaffolds
Cc1ccc(CN(C(=O)CSc2nnc(C)n2N)C2CC2)o1,test_scaffolds
Cc1ccccc1CC(C)NC(=O)CSc1nnc(C)n1N,test_scaffolds
Cc1nnc(SCC(=O)Nc2nc(-c3ccco3)cs2)n1N,test_scaffolds
Nn1c(SCC(=O)N(C2CCCC2)C2CC2)nnc1C(F)(F)F,test_scaffolds
O=C(Cc1cc(Cl)c2c(c1)OCCO2)N1CCOC2CCCC21,test_scaffolds
O=C1CCCN1c1ccc(CC(=O)N2CCOC3CCCC32)cc1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N3CCOC4CCCC43)[nH]n2)cc1,test_scaffolds
O=C(c1sccc1Br)N1CCOC2CCCC21,test_scaffolds
O=C(NC1CCN(C(=O)c2ccccc2)CC1)c1ccsc1,test_scaffolds
Cc1nnc(SCc2nc3cc(Cl)ccc3n2C)n(N)c1=O,test_scaffolds
CC(NC(=O)CSc1nc2ccccc2o1)C(N)=O,test_scaffolds
O=C1CCCCCN1CC(=O)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
CC1CN(Cc2noc(-c3ccccc3)n2)CC(C)O1,test_scaffolds
OC(CN1CCN(CCOc2ccccc2)CC1)c1ccccc1,test_scaffolds
CCn1cnnc1CNC(=O)Cc1csc(NC(=O)C(C)C)n1,test_scaffolds
CCn1cnnc1CNC(=O)Cn1nc(-c2ccccc2)ccc1=O,test_scaffolds
CCCCc1ccc(CC(=O)NCc2cnn(C)c2)cc1,test_scaffolds
Cn1cc(CNC(=O)C2CCCN2C(=O)c2ccco2)cn1,test_scaffolds
CC(Sc1ccc(Cl)cc1)C(=O)NCc1cnn(C)c1,test_scaffolds
COc1ccc(CC(=O)NCc2cnn(C)c2)cc1F,test_scaffolds
CN(CC(=O)NCc1cnn(C)c1)S(=O)(=O)c1cccnc1,test_scaffolds
Cn1cc(CNC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cn1,test_scaffolds
COc1cccc(SCC(=O)NCc2cnn(C)c2)c1,test_scaffolds
Cc1ccc(CCC(=O)Nc2cnn(CC(N)=O)c2)c(C)c1,test_scaffolds
NC(=O)Cn1cc(NC(=O)CCc2cccc(Cl)c2)cn1,test_scaffolds
CCc1c(C(=O)NCc2cccc(COC)c2)[nH]c(C)c1C(C)=O,test_scaffolds
Cc1ccc(CNC(=O)C2CCN(C(=O)c3cc[nH]n3)CC2)cc1F,test_scaffolds
CCN(CCC#N)C(=O)CSc1cc(C)c2ccccc2n1,test_scaffolds
Cc1cc(SCC(=O)NC(C)C(=O)N(C)C)nc2ccccc12,test_scaffolds
N#Cc1cccc(OCCSc2nnc(-c3cccnc3)o2)c1,test_scaffolds
CC1Cc2ccccc2N1CC(O)COCc1ccc2c(c1)OCO2,test_scaffolds
NC(=O)c1csc(C(=O)Nc2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
C=CCn1c(C)nnc1SCC(=O)NCC1Cc2ccccc2O1,test_scaffolds
CN(C(=O)C1CC1)c1ccccc1C(=O)N1CCC2(CC1)OCCO2,test_scaffolds
C=CCNC(=O)CN1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
CCN(CC1CCCO1)C(=O)Cc1ccc(C)nc1,test_scaffolds
Cn1c(SCC(=O)NC2(c3ccccc3)CCC2)nnc1C1CC1,test_scaffolds
Cn1c(SCCOc2cccc(C#N)c2)nnc1C1CC1,test_scaffolds
CCN(CC1CCCO1)C(=O)C(C)NC(=O)Nc1ccccc1,test_scaffolds
CCN(CC1CCCO1)C(=O)CCc1ccccc1,test_scaffolds
CCN(CC1CCCO1)C(=O)c1cc(=O)c2ccccc2o1,test_scaffolds
CCN(CC1CCCO1)C(=O)CCc1c[nH]c2ccccc12,test_scaffolds
CCN(CC1CCCO1)C(=O)c1ccc2ncsc2c1,test_scaffolds
COC(=O)c1cc(CN(C)Cc2nc3ccccc3o2)oc1C,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Oc2ccc(C#N)cc2Cl)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)Oc2ccc(C#N)cc2Cl)ccc1F,test_scaffolds
Cc1c(C(=O)Nc2ccc3oc(=O)[nH]c3c2)oc2c(C)cccc12,test_scaffolds
Cc1cccc(-n2nnnc2SCC(=O)N(CC(C)C)C2CC2)c1,test_scaffolds
CC(C)(C)C(NC(=O)CCC(=O)N1CCOCC1)c1cccs1,test_scaffolds
Cc1noc(C2CCN(C(=O)C3CC3c3ccc(F)cc3)CC2)n1,test_scaffolds
Cc1noc(C2CCN(C(=O)Cn3cncn3)CC2)n1,test_scaffolds
CC(=O)N1CCCC1C(=O)N1CCC(c2nc(C)no2)CC1,test_scaffolds
Cc1noc(C2CCN(C(=O)CCc3ccc(C4CC4C)o3)CC2)n1,test_scaffolds
Cc1noc(C2CCN(C(=O)c3c(C)[nH]c4ccccc34)CC2)n1,test_scaffolds
CCCn1c(SCC(=O)N(C2CCCC2)C2CC2)n[nH]c1=O,test_scaffolds
CC(C)CN(C(=O)CSc1nnnn1-c1ccc(O)cc1)C1CC1,test_scaffolds
Cc1nnc(SCC(=O)N(C)C(C)c2cc3ccccc3o2)s1,test_scaffolds
Cc1cc(NC(=O)CSc2nnc(C)s2)n(C(C)(C)C)n1,test_scaffolds
Cc1csc(SCC(=O)NC(C)Cc2c(F)cccc2F)n1,test_scaffolds
Cc1csc(SCC(=O)NCCc2c(F)cccc2F)n1,test_scaffolds
Cc1csc(SCC(=O)NC(C)Cc2ccccc2C)n1,test_scaffolds
CCCC(=O)Nc1ccc(CNC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
CCCC(=O)Nc1ccc(CNC(=O)c2cc(C(C)=O)c[nH]2)cc1,test_scaffolds
CC1CCCCC1N(C)C(=O)COc1ccc(-n2cnnn2)cc1,test_scaffolds
O=C(COc1ccc(-n2cnnn2)cc1)N(Cc1ccccc1)C1CC1,test_scaffolds
Cc1noc(C2CCN(C(=O)Cc3ccsc3)CC2)n1,test_scaffolds
Cc1noc(C2CCN(C(=O)c3ccccc3-n3cccn3)CC2)n1,test_scaffolds
Cc1noc(C2CCN(C(=O)COCc3ccccc3Cl)CC2)n1,test_scaffolds
CCCC(=O)N1CCCC1C(=O)N1CCC(c2nc(C)no2)CC1,test_scaffolds
Cc1noc(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)n1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)NCc2ccc3ccccc3c2)c1,test_scaffolds
CCOC(=O)CCN1CCN(Cc2cc(C)no2)CC1,test_scaffolds
COc1cc(F)ccc1NC(=O)CN(C)C(=O)C(C)n1cccn1,test_scaffolds
COCc1cccc(NC(=O)c2cc3sc(N(C)C)nc3s2)c1,test_scaffolds
CC1CN(C(=O)c2ccc(N3CCCC(C(N)=O)C3)cc2)C(C)CO1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCc2ccnn2C)ccc1F,test_scaffolds
Cn1cnnc1CNC(=O)C1(c2cccc(Cl)c2)CCOCC1,test_scaffolds
O=C(CCc1cc(F)ccc1F)Oc1cccc(N2CCCC2=O)c1,test_scaffolds
Cc1cc2cc(NC(=O)c3cc(C(N)=O)cs3)ccc2[nH]1,test_scaffolds
O=C(OCCN1CCCC1=O)c1cnn(Cc2ccccc2Cl)c1,test_scaffolds
CC(C)=CC1C(C(=O)NCc2ccc(S(N)(=O)=O)cc2)C1(C)C,test_scaffolds
NC(=O)c1csc(C(=O)NCC2Cc3ccccc3O2)c1,test_scaffolds
CCOC(=O)Nc1ccc(NC(=O)c2cccc3cn[nH]c23)cc1,test_scaffolds
CCOC(=O)Nc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
N#Cc1c(F)cccc1NCCNC(=O)c1cc(C2CC2)[nH]n1,test_scaffolds
Cn1nc(C(=O)NC2(c3ccccc3)CCC2)ccc1=O,test_scaffolds
O=C(NC1(c2ccccc2)CCC1)c1ccc(-n2cnnn2)cc1,test_scaffolds
O=C(Cn1ccccc1=O)NC1(c2ccccc2)CCC1,test_scaffolds
CCc1noc(C)c1C(=O)NC1(c2ccccc2)CCC1,test_scaffolds
COCCn1nc(C(=O)NC2(c3ccccc3)CCC2)ccc1=O,test_scaffolds
Cn1cc(Cl)cc1C(=O)N(CCC(N)=O)Cc1ccccc1,test_scaffolds
CCc1ccsc1C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2,test_scaffolds
O=C(CCc1cc(F)ccc1F)Nc1ccc(-n2cccn2)cc1,test_scaffolds
CCCc1ccccc1NC(=O)CN(C)C(=O)C(C)n1cccn1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)NC2CCc3ccccc32)CC1,test_scaffolds
CN(CCCOc1ccccc1)C(=O)c1cc(C(N)=O)cs1,test_scaffolds
CCCCNC(=O)C1CCN(C(=O)c2cccc3cn[nH]c23)CC1,test_scaffolds
CCCCNC(=O)C1CCN(C(=O)c2cc(F)cc3[nH]cnc23)CC1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Nc2ccccc2-n2cccn2)c1,test_scaffolds
CC(NC(=O)CSc1nc(-c2ccccc2)cs1)C(=O)N(C)C,test_scaffolds
CCC(C)C(NC(N)=O)C(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
NC(=O)C1CCN(C(=O)NC(c2ccc(Cl)cc2)C2CC2)CC1,test_scaffolds
CC1CC(C)CN(C(=O)CN2CCN(C(=O)NC3CC3)CC2)C1,test_scaffolds
O=C(CN1CCN(C(=O)NC2CC2)CC1)N1CCCCCC1,test_scaffolds
O=C(CN1CCN(C(=O)NC2CC2)CC1)N1CCCCC1,test_scaffolds
Cc1ccc(C(CNC(=O)NC2CC2)N2CCOCC2)o1,test_scaffolds
O=C(NC1CC1)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)NC1CC1,test_scaffolds
CC(OCCCNC(=O)N1CCC(C(N)=O)CC1)c1ccccc1,test_scaffolds
Cc1cc(NC(=O)N2CCC(OCc3ccccc3)CC2)no1,test_scaffolds
COc1ccc(C(NC(=O)N2CCC(C(N)=O)CC2)C2CC2)cc1,test_scaffolds
O=C1CN(C(=O)NCc2ccc(Cl)cc2)CCN1,test_scaffolds
CN(Cc1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
Cc1ccccc1CN(C)C(=O)NCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
Cc1cc(C)cc(N2CCC(C(=O)NC(C)c3ccc(C)o3)C2=O)c1,test_scaffolds
Cc1ccccc1C(C)NC(=O)NCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
COC(=O)N(C)CC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)NCC12CC3CC(CC(C3)C1)C2,test_scaffolds
CC(C)NC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
COCCNC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
COCCNC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
COCCNC(=O)N1CCN(Cc2cccc(C)c2)CC1,test_scaffolds
CCOc1ccc(CN2CCN(C(=O)NCCOC)CC2)cc1,test_scaffolds
COCCNC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
O=C(NCC1CCCO1)N1CCN(c2ccccc2)CC1,test_scaffolds
O=C(CSc1ncc2ccccn12)N1CCC2(CC1)OCCO2,test_scaffolds
COc1cccc(N2CCN(C(=O)NCC3CCCO3)CC2)c1,test_scaffolds
COC(=O)c1cc(CN(C)C(=O)NCC2CCCO2)oc1C,test_scaffolds
O=C(CSc1ncc2ccccn12)Nc1nc2c(s1)CCC2,test_scaffolds
COCCCNC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
C=CCNC(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1ccsc1,test_scaffolds
CC(CNC(=O)c1cc(C(N)=O)cs1)N(C)c1ccccc1,test_scaffolds
O=C(NC1CC1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1,test_scaffolds
COc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1OCC(N)=O,test_scaffolds
COc1ccccc1OCCOc1ccc(S(C)(=O)=O)cc1,test_scaffolds
O=C(Cn1nnc(-c2cccc(F)c2)n1)N1CCOC2CCCCC21,test_scaffolds
CN(CCOc1ccccc1F)C(=O)NCCc1ccccn1,test_scaffolds
Cc1ccccc1OCCN(C)C(=O)NCCc1ccccn1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN(C)C(=O)NCCc1ccccn1,test_scaffolds
O=C1CN(C(=O)NCc2ccc(Cl)cc2Cl)CCN1,test_scaffolds
Cc1cc(CN2CCN(C(=O)NCCCc3ccccc3)CC2)no1,test_scaffolds
O=C(NCCC1=CCCCC1)N1CCN(C(=O)c2ccccc2)CC1,test_scaffolds
Cc1cc(C)n(CCNc2ccccc2Br)n1,test_scaffolds
Cc1cc(C)n(CCNc2ccc(Br)cc2)n1,test_scaffolds
O=C(CNC(=O)C1CCCC1)Nc1cccc(CN2CCOC2=O)c1,test_scaffolds
O=C(Cn1ncc(=O)c2ccccc21)N=c1[nH]nc(-c2ccccn2)[nH]1,test_scaffolds
CC(=O)NCCNC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CC(=O)NCCNC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CC(=O)NCCNC(=O)N1CCN(Cc2ccc(C(C)C)cc2)CC1,test_scaffolds
CC(=O)NCCNC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
Cc1noc(CCCC(=O)Nc2nnc(-c3ccccn3)[nH]2)n1,test_scaffolds
CC(C)c1noc(CCCC(=O)Nc2nnc(-c3ccccn3)[nH]2)n1,test_scaffolds
CC(=O)NCCNC(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
CCc1noc(CCCC(=O)Nc2nnc(-c3ccccn3)[nH]2)n1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)NCc1ccc2c(c1)OCCO2,test_scaffolds
Fc1cccc(NCCn2ccc(C(F)(F)F)n2)c1,test_scaffolds
Cc1ccccc1NCCn1ccc(C(F)(F)F)n1,test_scaffolds
Cc1nn(CCNc2ccc(F)cc2)c(C)c1Cl,test_scaffolds
CC(Sc1nnnn1-c1cccc(Cl)c1)c1nc(C2CC2)no1,test_scaffolds
CCOc1ccc(-c2nnc(SCc3ccn(C)c(=O)c3)o2)cc1,test_scaffolds
CCCC(=O)Nc1cccc(CNC(=O)c2cc(C(C)=O)c[nH]2)c1,test_scaffolds
Cc1nn(CCNc2ccc(Cl)cc2)c(C)c1C,test_scaffolds
Cc1nn(CCNc2cccc(Br)c2)c(C)c1C,test_scaffolds
Cc1nccn1-c1ccc(NC(=O)c2ccncc2)cn1,test_scaffolds
Brc1ccccc1NCCOCc1ccco1,test_scaffolds
Brc1ccc(NCCOCc2ccco2)cc1,test_scaffolds
Cn1c(N2CCCC(C(N)=O)C2)nc2c1c(=O)[nH]c(=O)n2C,test_scaffolds
CC(Sc1nnnn1-c1cccc(F)c1)c1nc(C2CC2)no1,test_scaffolds
CC(CNc1ccc2nnc(-c3ccccc3)n2n1)N1CCOCC1,test_scaffolds
CC(C)N1CC(C(=O)NCCS(=O)(=O)c2ccccc2)CC1=O,test_scaffolds
Cc1cc(N)nc(SCC(=O)NCCOc2cccc(F)c2)n1,test_scaffolds
Cc1cc(N)nc(SCC(=O)NCCOc2ccc(F)cc2)n1,test_scaffolds
Cc1cc(N)nc(SCC(=O)NCCOc2c(C)cccc2C)n1,test_scaffolds
Cc1cccnc1NC(=O)c1nc2nccc(C)n2n1,test_scaffolds
Cc1ccnc2nc(C(=O)Nc3ccccn3)nn12,test_scaffolds
CC1CCCCC1N(C)C(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)N(C)CCc2ccccn2)s1,test_scaffolds
COC(=O)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1,test_scaffolds
CC(C)(C)c1ccc(O)c(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
CNC(=O)C(Nc1nccc(OC)n1)c1ccccc1,test_scaffolds
Cc1noc(C2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)n1,test_scaffolds
c1ccc2nc(Sc3nnc(N4CCCC4)s3)cnc2c1,test_scaffolds
CN(C)C(=O)C(Nc1nccc(C(F)(F)F)n1)c1ccccc1,test_scaffolds
COc1ccnc(NC(C(=O)N(C)C)c2ccccc2)n1,test_scaffolds
N#Cc1cccnc1NC1CCCOc2ccc(F)cc21,test_scaffolds
Clc1ccccc1NCCOCC1CCOC1,test_scaffolds
Clc1ccc(NCCOCC2CCOC2)cc1,test_scaffolds
Clc1cccc(NCCOCC2CCOC2)c1,test_scaffolds
Brc1cccc(NCCOCC2CCOC2)c1,test_scaffolds
Brc1ccc(NCCOCC2CCOC2)cc1,test_scaffolds
CCn1c(SCCOc2cccc(C#N)c2)nnc1C1CC1,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,test_scaffolds
CCc1cc2c(=O)n(CC(=O)N(C(C)C)C3CCCC3)cnc2s1,test_scaffolds
O=C(CCC(=O)c1ccccc1)Nc1cnc(-c2ccccc2)nc1,test_scaffolds
Cc1cc(C(=O)Nc2cnc(-c3ccccc3)nc2)no1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccncc1,test_scaffolds
Cc1nc(C(=O)NCC(O)c2ccccc2)nn1-c1ccc(F)cc1,test_scaffolds
CCN(Cc1ccncc1)C(=O)c1cn2ccccc2n1,test_scaffolds
Cc1noc(C)c1CN1CCN(Cc2ccccn2)CC1,test_scaffolds
Cn1ncc2c(NC3c4ccccc4CC3O)ncnc21,test_scaffolds
CC(C)c1nc(CN2CCc3ccccc3C2)no1,test_scaffolds
c1ccc(CN(Cc2ccccc2)Cc2noc(C3CC3)n2)cc1,test_scaffolds
CC(CC#N)N1CCN(C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
COc1ccc(OC)c(CN2CCN(C(C)CC#N)CC2)c1,test_scaffolds
CCc1ccccc1NC(=O)CN1CCN(C(C)CC#N)CC1,test_scaffolds
CCCCc1nc(CN2Cc3ccccc3CC2C(N)=O)no1,test_scaffolds
c1csc(CN2CCN(Cc3noc(C4CC4)n3)CC2)c1,test_scaffolds
CC(CC#N)N1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
O=C(c1ccoc1)N1CCN(Cc2noc(C3CC3)n2)CC1,test_scaffolds
NC(=O)c1cc(Cl)ccc1OCC(=O)N(C1CCCC1)C1CC1,test_scaffolds
COc1cccc2c1N(Cc1noc(C3CC3)n1)CCC2,test_scaffolds
Fc1cc(F)c2c(c1)CCCN2Cc1noc(C2CC2)n1,test_scaffolds
Cc1cc(F)c2c(c1)CCCN2Cc1noc(C2CC2)n1,test_scaffolds
COc1ccccc1OCCOc1ccc(Cl)cc1C(N)=O,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3noc(C4CC4)n3)CC2)on1,test_scaffolds
COC(=O)c1cccc2c1CCCN2Cc1noc(C2CC2)n1,test_scaffolds
FC(F)(F)c1ccccc1CN(Cc1noc(C2CC2)n1)C1CC1,test_scaffolds
N#Cc1ccc(OCC(=O)N2CCC3(CC2)OCCO3)c(Cl)c1,test_scaffolds
N#Cc1ccc(OCC(=O)N(C2CCCC2)C2CC2)c(Cl)c1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3noc(C4CC4)n3)CC2)c(C)o1,test_scaffolds
CC(=O)Nc1cc(NC(=O)c2ccc3cc[nH]c3c2)ccc1C,test_scaffolds
Cn1ccnc1SCCNc1cccc(F)c1,test_scaffolds
O=C(Cn1nc(-c2cccs2)oc1=O)N1CCOC2CCCCC21,test_scaffolds
Cn1nc(C(C)(C)C)cc1NC(=O)Cn1cnc(C#N)n1,test_scaffolds
Cc1cc(NC(=O)Cn2cnc(C#N)n2)n(C(C)(C)C)n1,test_scaffolds
CCNc1nnc(SCC(=O)N(C)CC2CCCCC2)s1,test_scaffolds
Cc1ccnc2nc(C(=O)N3CCNC(=O)C3)nn12,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)CSc1nnnn1C(C)(C)C,test_scaffolds
CC(C)(C)n1nnnc1SCC(=O)NCCC1CCCCC1,test_scaffolds
CC(C1CC1)n1nccc1NC(=O)CSc1nnnn1C(C)(C)C,test_scaffolds
COc1cc(NC(=O)c2ccc3cc[nH]c3c2)ccc1NC(C)=O,test_scaffolds
CCN(CC(C)C#N)C(=O)CSc1nnnn1C1CCCC1,test_scaffolds
CCCNC(=O)c1cccc(CNC(=O)c2cc(C(C)=O)c[nH]2)c1,test_scaffolds
CC(C)N(C(=O)Cn1cnc2cc(F)ccc2c1=O)C1CCCC1,test_scaffolds
CC1CC1c1ccc(CN(C)C(=O)Cn2cnnn2)o1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
CCS(=O)(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
CCS(=O)(=O)N1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
CC(C)Cn1nnnc1SCC(=O)N(C)Cc1cnn(C)c1,test_scaffolds
O=C(Cn1nc(-c2ccco2)oc1=O)N(C1CCCC1)C1CC1,test_scaffolds
Cn1c(SCCOc2cccc(C#N)c2)nc2ccsc2c1=O,test_scaffolds
COC(=O)c1cc(CN(C)C(=O)c2cc(C)on2)oc1C,test_scaffolds
Cc1nc(C)c(C(=O)NCCCOC2CCCCC2)s1,test_scaffolds
CCC(=O)Nc1ccc(NC(=O)c2cccc3cn[nH]c23)cc1,test_scaffolds
CCC(=O)Nc1ccc(NC(=O)CCc2ccncc2)cc1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Cc2ccccc2Cl)CC1,test_scaffolds
N#Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Cc2ccccc2F)CC1,test_scaffolds
COc1cccc(CC(=O)N2CCN(c3ncccc3C#N)CC2)c1,test_scaffolds
COc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)c(O)c1,test_scaffolds
O=C(c1ccccc1O)N1CCN(CCc2ccccc2)CC1,test_scaffolds
O=C(c1cn2ccccc2n1)N1CCN(CCc2ccccc2)CC1,test_scaffolds
Cc1ccn2cc(C(=O)N3CCN(CCc4ccccc4)CC3)nc2c1,test_scaffolds
NC(=O)c1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1,test_scaffolds
Cc1cc(OS(=O)(=O)c2c(C)nn(C)c2C)cc(C)c1Cl,test_scaffolds
CCS(=O)(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)NCc1ccc(OC(C)C)nc1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccco1)C1CCCC1,test_scaffolds
CCCCS(=O)(=O)N1CCCC(C(=O)Nc2ccc(C)cn2)C1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC1C1CCCCC1,test_scaffolds
Cc1noc(C2CCCN(S(=O)(=O)N(C)C3CCCCC3)C2)n1,test_scaffolds
COc1ccc(CCCNS(=O)(=O)c2c(C)nn(C)c2C)cc1,test_scaffolds
Cn1cc(S(=O)(=O)NC2CCN(c3ccccc3)CC2)cn1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)NC1CCN(c2ccccc2)CC1,test_scaffolds
Cc1n[nH]c(SCC(=O)N2CCCC(C(=O)NCC3CC3)C2)n1,test_scaffolds
O=C(CSc1nncn1C1CC1)NCCN1CCc2ccccc21,test_scaffolds
COc1ccccc1OCCOc1cc(C)ccc1C(N)=O,test_scaffolds
CCn1c(=O)n(CC(=O)OCCN2CCCC2=O)c2ccccc21,test_scaffolds
CC(C)(C)C1CCC(OC(=O)c2cnc3sccn3c2=O)CC1,test_scaffolds
Cc1c(C(=O)OCc2nc3ccccc3[nH]2)cnn1-c1ccccc1,test_scaffolds
Cc1ccc(N(C)CC(=O)Nc2sccc2C#N)c(C)c1,test_scaffolds
CCCc1n[nH]c(SCC(=O)N2CCOC3CCCCC32)n1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCN2CCc3sccc3C2)s1,test_scaffolds
Cc1c(C(=O)Nc2nc3c(s2)CCC3)cnn1-c1ccccc1,test_scaffolds
N#Cc1ccc(CCC(=O)Oc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NC1CCCOc2ccc(F)cc21,test_scaffolds
COC(=O)C1CCCCN1S(=O)(=O)c1c(C)noc1C,test_scaffolds
COC(=O)C1CCCCN1S(=O)(=O)c1ccc2c(c1)CCO2,test_scaffolds
CC(C)c1ccsc1C(=O)OCC(=O)Nc1ccccc1,test_scaffolds
CC(C)CCC(=O)N1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1,test_scaffolds
CCCCCC(=O)N1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1,test_scaffolds
CCSc1cc(C(=O)OCc2nc(-c3ccsc3)no2)ccn1,test_scaffolds
Nc1ccc2c(c1)N(C(=O)C1CCCCCC1)CC2,test_scaffolds
CCOC(=O)C1CCN(C(=O)C2CCCCCC2)CC1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)C2CCCCCC2)C1,test_scaffolds
NS(=O)(=O)NCC1CCCN(C(=O)C2CCCCCC2)C1,test_scaffolds
Cc1nc(SCC(=O)NCCOc2cccc(F)c2)oc1C,test_scaffolds
Cc1nc(SCC(=O)NCCOc2ccc(F)cc2)oc1C,test_scaffolds
Cc1nc(SCC(=O)NCC2Cc3ccccc3O2)oc1C,test_scaffolds
Cc1cccc(C)c1OCCNC(=O)CSc1nc(C)c(C)o1,test_scaffolds
Cc1nc(SCC(=O)NCCOc2cccc(Cl)c2)oc1C,test_scaffolds
COc1ccc(C(NC(=O)CC2C=CCC2)C2CC2)cc1,test_scaffolds
CC=CCOC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCc1ccsc1C(=O)OCC(=O)Nc1ccccc1,test_scaffolds
N#Cc1cccc(NC(=O)N2CCNC(=O)CC2c2ccccc2)c1,test_scaffolds
COc1ccc(NC(=O)N2CCNC(=O)CC2c2ccccc2)cn1,test_scaffolds
COc1cccc(NC(=O)N2CCNC(=O)CC2c2ccccc2)c1,test_scaffolds
Cc1ccc(N)cc1N1CCN(c2ncccn2)CC1,test_scaffolds
Nc1ccc2c(c1)nc(CO)n2-c1ccccc1F,test_scaffolds
CC(O)c1nc2cc(N)ccc2n1-c1ccccc1F,test_scaffolds
N#Cc1cccc(-n2c(CO)nc3cc(N)ccc32)c1,test_scaffolds
CC(O)c1nc2cc(N)ccc2n1-c1cccc(C#N)c1,test_scaffolds
N#Cc1ccc(-n2c(CO)nc3cc(N)ccc32)cc1,test_scaffolds
CC(O)c1nc2cc(N)ccc2n1-c1ccc(C#N)cc1,test_scaffolds
CC(O)c1nc2cc(N)ccc2n1-c1ccccc1,test_scaffolds
Cc1cccc(-n2c(CO)nc3cc(N)ccc32)c1,test_scaffolds
Nc1ccc2c(c1)nc(CO)n2-c1cccc(F)c1,test_scaffolds
CC(O)c1nc2cc(N)ccc2n1-c1cccc(F)c1,test_scaffolds
Nc1ccc2c(c1)nc(CO)n2-c1ccc(F)cc1,test_scaffolds
CC(O)c1nc2cc(N)ccc2n1-c1ccc(F)cc1,test_scaffolds
Nc1ccc2c(c1)nc(CO)n2CCc1ccsc1,test_scaffolds
Nc1ccc2c(c1)nc(CO)n2C(C1CC1)C1CC1,test_scaffolds
O=C(NCCNC(=O)c1cccc(-n2cccc2)c1)c1ccc(O)cc1,test_scaffolds
CCN(Cc1ccc(S(=O)(=O)N(C)C)o1)c1ccccc1C,test_scaffolds
CCN(CC(=O)NC1CCC2(CC1)OCCO2)c1ccccc1C,test_scaffolds
CCN(CC(=O)NCc1ccco1)c1ccc(F)c(F)c1,test_scaffolds
CNS(=O)(=O)c1ccc(C(C)NC(=O)c2cc(C(C)=O)c[nH]2)cc1,test_scaffolds
CCOc1ccccc1CNC(=O)NCc1ccc(C)c(F)c1,test_scaffolds
CCOc1ccccc1CNC(=O)NCc1ccccc1OC,test_scaffolds
CCOc1ccccc1CNC(=O)NCc1ccc(C)cc1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)Nc2nnc(C3CC3)s2)c1,test_scaffolds
CC(Cc1ccccc1F)NC(=O)Nc1cccc(C#N)c1,test_scaffolds
CC(Cc1ccccc1F)NC(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
CC(Cc1ccccc1F)NC(=O)Nc1ccc(C#N)cc1,test_scaffolds
CN(CCCCNC(=O)Nc1cccnc1)c1ccccc1,test_scaffolds
O=C(Nc1ccc(F)cc1F)N1CCCC1c1ccc(O)cc1,test_scaffolds
O=C(Nc1cccnc1)NC1CCN(c2ccccc2)CC1,test_scaffolds
FC(F)(F)c1cccc(-c2noc(NC3CC3)n2)c1,test_scaffolds
Fc1cc(-c2noc(NC3CC3)n2)cc(F)c1F,test_scaffolds
CC(C)c1nnc(NC(=O)N2CCOC3CCCC32)s1,test_scaffolds
Cc1cc(C(=O)NCC2CCCO2)c(C)n1CC(F)(F)F,test_scaffolds
O=C(Nc1ccccc1C(=O)NCc1ccncc1)c1ccsc1,test_scaffolds
CC(O)c1ccc(CNC(=O)NCc2ccccc2F)cc1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(C(C)O)cc2)cc1OC,test_scaffolds
COc1ccccc1CNC(=O)NCc1ccc(C(C)O)cc1,test_scaffolds
CC(O)c1ccc(CNC(=O)NCc2ccccc2)cc1,test_scaffolds
O=C(NCc1ccc(CO)c(F)c1)NCc1ccccc1F,test_scaffolds
COc1ccccc1CNC(=O)NCc1ccc(CO)c(F)c1,test_scaffolds
O=C(NCc1ccccc1)NCc1ccc(CO)c(F)c1,test_scaffolds
Cc1cccc(OCCNC(=O)NC2c3ccccc3CC2O)c1,test_scaffolds
O=C(Nc1nc2ccccc2s1)NC1c2ccccc2CC1O,test_scaffolds
CCC(=O)Nc1ccc(O)c(C(=O)NCCc2cccs2)c1,test_scaffolds
CCN(CC)C(=O)c1cc(-c2ccco2)nc2c(C(N)=O)ncn12,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccnc(-n3cncn3)c2)CC1,test_scaffolds
CC(C)C(C)NC(=O)c1cc(-c2ccco2)nc2c(C(N)=O)ncn12,test_scaffolds
O=C(NC1CCCc2ccccc21)c1ccnc(-n2cncn2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCCCN2CCOCC2)ccc1F,test_scaffolds
C#CCNC(=O)c1cc(-c2ccco2)nc2c(C(N)=O)ncn12,test_scaffolds
COc1c(C)cnc(CC(=O)c2ccsc2)c1C,test_scaffolds
O=C(Cc1ccc(Cl)cc1Cl)CC1CCCO1,test_scaffolds
O=C(Cc1ccc(F)cc1Br)CC1CCCO1,test_scaffolds
O=C(Cc1ccccn1)Cc1c(Cl)cccc1Cl,test_scaffolds
O=C(Cc1ccccn1)Cc1ccc(Cl)cc1Cl,test_scaffolds
O=C(Cc1ccccn1)Cc1ccc(F)cc1Br,test_scaffolds
O=C(Cc1ccccn1)Cc1ccc(Br)cc1F,test_scaffolds
COc1cccc(SCC(=O)N(C)Cc2cnn(C)c2)c1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)NCCS(N)(=O)=O)cc2c1,test_scaffolds
NS(=O)(=O)CCNC(=O)c1ccc(-c2ccccc2F)s1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)NCCS(N)(=O)=O)s2)o1,test_scaffolds
O=C(CSc1nncc2ccccc12)N(C1CCCC1)C1CC1,test_scaffolds
COc1cccc(CC(=O)NC2CCc3ccccc32)c1,test_scaffolds
O=C(Cn1nc(-c2ccccc2)oc1=O)NC1CCc2ccccc21,test_scaffolds
O=C(CCc1cccnc1)N1CCC(OCc2ccccc2)CC1,test_scaffolds
COc1ccc(CC(=O)NC2CCc3ccccc32)cc1,test_scaffolds
O=C(c1ccc(F)c(F)c1)N1CCN(CCc2ccccc2)CC1,test_scaffolds
Cn1nc(C(=O)NCc2ccccc2Cn2cccn2)ccc1=O,test_scaffolds
CN(Cc1ccc(C(F)(F)F)cc1)Cc1nc(N)nc(N(C)C)n1,test_scaffolds
O=C(Cc1ccsc1)Cc1cc(F)cc(F)c1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2ccc(C(N)=O)cc2)CC1,test_scaffolds
COc1ccc(CC(=O)C2CCC(C)CC2)cc1F,test_scaffolds
CC(C)(C)CC(=O)NCC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
NC(=O)C(NC(=O)c1ccnc(-n2cncn2)c1)c1ccccc1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2ccnc(-n3cncn3)c2)c1,test_scaffolds
O=C(c1ccnc(-n2cncn2)c1)N1CCCC1c1ccccc1,test_scaffolds
O=C(c1ccnc(-n2cncn2)c1)N1CCCC1c1ccc(F)cc1,test_scaffolds
NC(=O)c1ccc(NC(=O)c2ccnc(OCc3ccccc3)c2)cc1,test_scaffolds
CCc1nnc(NC(=O)c2cc(C(N)=O)cs2)s1,test_scaffolds
CCC(=O)Nc1ccc(O)c(C(=O)Nc2nnc(CC)s2)c1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cc(C(N)=O)cs2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2cc(C(N)=O)cs2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2cc(NC(=O)CC)ccc2O)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(C(N)=O)cs2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(NC(=O)CC)ccc2O)s1,test_scaffolds
O=C(NCc1ccc(O)cc1)c1ccnc(-n2cncn2)c1,test_scaffolds
CCC(=O)Nc1ccc(O)c(C(=O)NCCc2cccnc2)c1,test_scaffolds
CCCCCc1nnc(NC(=O)c2cc(C(N)=O)cs2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cc(C(N)=O)cs2)s1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)Nc2nnc(C(C)C)s2)ccc1F,test_scaffolds
CC(C)c1nnc(NC(=O)c2cc(C(N)=O)cs2)s1,test_scaffolds
CCC(=O)Nc1ccc(O)c(C(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
Cc1cc(C)cc(N2CCC(C(=O)NC(C)C3CCCO3)C2=O)c1,test_scaffolds
Nc1nccnc1C(=O)NCCc1ccc(OC(F)(F)F)cc1,test_scaffolds
COCCn1cc(NC(=O)c2ccnc(-n3cncn3)c2)ccc1=O,test_scaffolds
Cc1cccc(CN(C(=O)c2c[nH]c3ccccc3c2=O)C2CC2)c1,test_scaffolds
CCc1ccc(CN(C(=O)c2c[nH]c3ccccc3c2=O)C2CC2)cc1,test_scaffolds
CCC(NC(=O)c1ccnc(-n2cncn2)c1)c1cccc(Cl)c1,test_scaffolds
CC(NC(=O)c1ccnc(-n2cncn2)c1)c1cc(F)ccc1F,test_scaffolds
CC(c1ccccc1Cl)N(C)C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
CCN(Cc1ccccc1Cl)C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
CCN(Cc1ccc(F)c(F)c1)C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
NC(=O)c1csc(C(=O)Nc2nc(C3CC3)cs2)c1,test_scaffolds
CCC(=O)Nc1ccc(O)c(C(=O)NCc2ccnn2C)c1,test_scaffolds
CC(c1ccccc1F)N(C)C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
CC(c1cc(F)ccc1F)N(C)C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
O=C(NCCc1ccc2ccccc2c1)c1ccnc(-n2cncn2)c1,test_scaffolds
NC(=O)c1csc(C(=O)Nc2ccc(OCC(F)(F)F)nc2)c1,test_scaffolds
Cc1ccc(NC(=O)C2CC2)cc1NC(=O)c1cc(C(N)=O)cs1,test_scaffolds
CCN(CCNC(=O)c1cc(C(N)=O)cs1)c1ccccc1C,test_scaffolds
CC(c1cccs1)N(C)CCS(=O)(=O)c1ccccc1,test_scaffolds
Cc1cc2nnc(SCC(=O)N(C)Cc3cnn(C)c3)n2c(C)n1,test_scaffolds
Cc1cc2nnc(SCC(=O)N(C)C3CCCCC3C)n2c(C)n1,test_scaffolds
Cc1ccc2ncn(CC(=O)N(C(C)C)C3CCCC3)c(=O)c2c1,test_scaffolds
Cc1ccc(SCC(=O)NC(C)C(=O)N2CCCCC2)nc1,test_scaffolds
COc1ccc(C(=O)NCCCC(=O)Nc2cc(C)n[nH]2)cc1,test_scaffolds
Cc1ccc(-n2c(SCCC#N)nnc2-c2ccccn2)c(C)c1,test_scaffolds
Cc1ccc(-n2c(SCCCO)nnc2-c2ccccn2)c(C)c1,test_scaffolds
Cc1ccc(-n2c(SCCO)nnc2-c2ccccn2)c(C)c1,test_scaffolds
Cc1occc1C(=O)Cc1nc2sc(C)c(C)c2c(=O)[nH]1,test_scaffolds
Cc1sc2nc(Cc3nc4ccccc4c(=O)[nH]3)[nH]c(=O)c2c1C,test_scaffolds
CCc1c(C)sc2nc(CC(=O)c3ccoc3C)[nH]c(=O)c12,test_scaffolds
CCc1cc2c(=O)[nH]c(CC(=O)c3ccoc3C)nc2s1,test_scaffolds
Cc1occc1C(=O)Cc1nc2scc(CC(C)C)c2c(=O)[nH]1,test_scaffolds
COCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,test_scaffolds
COC(=O)c1sc2nc(CC(=O)c3ccoc3C)[nH]c(=O)c2c1C,test_scaffolds
O=C(Cc1nc2ccccc2c(=O)[nH]1)NCc1ccccc1,test_scaffolds
COc1ccc(CNC(=O)Cc2nc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
NS(=O)(=O)Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
CNC(=O)c1cccc(-c2nc3ccccc3c(=O)[nH]2)c1,test_scaffolds
CC(C)NC(=O)Nc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
O=C(Cc1nc2ccsc2c(=O)[nH]1)c1cc2ccccc2o1,test_scaffolds
NC(=O)NCC(=O)Nc1ccc(SCc2cccnc2)cc1,test_scaffolds
O=c1[nH]c(-c2cccc(O)c2)nc2ccc(Br)cc12,test_scaffolds
Cc1nc(Cc2nc3ccc(Br)cc3c(=O)[nH]2)cs1,test_scaffolds
O=c1[nH]c(-c2ccc(O)cc2)nc2ccc(Br)cc12,test_scaffolds
O=C(Cc1nc2ccc(Br)cc2c(=O)[nH]1)N1CCCC1,test_scaffolds
COc1cc(-c2nc3ccc(Br)cc3c(=O)[nH]2)ccc1O,test_scaffolds
Cc1ccc(-c2nc3ccc(Br)cc3c(=O)[nH]2)o1,test_scaffolds
O=c1[nH]c(-c2ccco2)nc2ccc(Br)cc12,test_scaffolds
O=C1CN(C(=O)COc2ccc(Cl)c3cccnc23)CCN1,test_scaffolds
CC(=O)NCCNC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
CC(=O)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)cc1,test_scaffolds
COc1cc(-c2nc3ccc(F)cc3c(=O)[nH]2)ccc1O,test_scaffolds
O=C(NCCC(=O)N1CCCc2ccccc21)c1ccc[nH]c1=O,test_scaffolds
O=C(COC1CCCC1)NCCC(=O)N1CCCc2ccccc21,test_scaffolds
O=C(CCNC(=O)c1c[nH]c2ccccc12)OCc1ccccc1,test_scaffolds
COC1CCN(C(=O)Cc2csc(-c3ccccc3)n2)CC1,test_scaffolds
COC1CCN(C(=O)Cc2csc(-c3ccc(F)cc3)n2)CC1,test_scaffolds
CC(C)CC(=O)N(C)CC(=O)N1c2ccccc2NC(=O)CC1C,test_scaffolds
COC1CCN(C(=O)Cc2csc(-c3cccc(F)c3)n2)CC1,test_scaffolds
NC(=O)CC1CCN(C(=O)c2ccccc2Oc2ccccc2)CC1,test_scaffolds
NC(=O)CC1CCN(C(=O)c2cccc3cn[nH]c23)CC1,test_scaffolds
CC(Oc1ccccc1C#N)C(=O)N1CCC(CC(N)=O)CC1,test_scaffolds
NC(=O)CC1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
NC(=O)CC1CCN(C(=O)c2ccn(-c3ccc(F)cc3)n2)CC1,test_scaffolds
NC(=O)CC1CCN(C(=O)c2cc3ccccc3c3cccnc23)CC1,test_scaffolds
NC(=O)CC1CCN(C(=O)Cc2cc3ccccc3[nH]c2=O)CC1,test_scaffolds
NC(=O)CC1CCN(C(=O)C2CCCC(C(F)(F)F)C2)CC1,test_scaffolds
NC(=O)CC1CCN(C(=O)COc2ccc(C(F)(F)F)cc2)CC1,test_scaffolds
Cc1cc(OC(C)C(=O)N2CCC(CC(N)=O)CC2)ccc1C(C)C,test_scaffolds
Cc1ccc(Cl)c(OC(C)C(=O)N2CCC(CC(N)=O)CC2)c1,test_scaffolds
COc1cccc(OCC(=O)N2CCC(CC(N)=O)CC2)c1,test_scaffolds
Cc1nc2cc(C(=O)N3CCC(C(N)=O)C3)ccc2n1-c1ccccc1,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)C1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(N)=O)C2)c1C,test_scaffolds
CCc1[nH]c(C(=O)N2CCC(C(N)=O)C2)c(C)c1C(=O)OC,test_scaffolds
COc1ccc2cc(C(=O)N3CCC(C(N)=O)C3)c(C)nc2c1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N3CCC(C(N)=O)C3)cc2c1,test_scaffolds
COc1ccc2nc(C)c(C(=O)N3CCC(C(N)=O)C3)cc2c1,test_scaffolds
NC(=O)C1CCN(C(=O)COc2ccc(Oc3ccccc3)cc2)C1,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccccc2C(=O)c2ccccc2)C1,test_scaffolds
Cc1ccc(C(=O)c2ccccc2C(=O)N2CCC(C(N)=O)C2)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C1,test_scaffolds
Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCC(C(N)=O)C1,test_scaffolds
Cc1nc(Cc2ccccc2)sc1C(=O)N1CCC(C(N)=O)C1,test_scaffolds
CC(Oc1ccc2c(c1)CCC2)C(=O)N1CCC(C(N)=O)C1,test_scaffolds
CCCc1c(C(=O)N2CCC(C(N)=O)C2)[nH]c(C)c1C(C)=O,test_scaffolds
CCCc1c(C(=O)N2CCC(C(N)=O)C2)[nH]c(C)c1C(=O)OC,test_scaffolds
CC(=O)NCc1ccc(C(=O)N2CCCc3cccc(C)c32)cc1,test_scaffolds
CCN(CC(=O)NCc1cccs1)Cc1ccc(C#N)cc1F,test_scaffolds
CN(C)C(=O)C1CN(Cc2ccc(C#N)cc2F)c2ccccc2O1,test_scaffolds
CNC(=O)C1CN(Cc2ccc(C#N)cc2F)c2ccccc2O1,test_scaffolds
Cc1cc(C(=O)NCc2nnc3n2CCCC3)c2ccc(F)cc2n1,test_scaffolds
CC1CCCN(C(=O)C(C)Oc2ccccc2Cl)C1,test_scaffolds
CC=CCOC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
O=C(Nc1ccc2c3c(cccc13)CC2)N1CCOCC1,test_scaffolds
CC=CCOC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,test_scaffolds
O=C(Cn1ncc(=O)c2ccccc21)OCC1CCCO1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)OCC(C)C)C1,test_scaffolds
CCC1CCC(=O)C(CN(C)Cc2ccncc2)C1,test_scaffolds
Cc1cccc(N2CCN(C3CC(C)OC3=O)CC2)c1C,test_scaffolds
NC(=O)C(NC(=O)Cc1cccc(F)c1)c1ccccc1,test_scaffolds
NC(=O)C(NC(=O)Cc1ccc2c(c1)OCCO2)c1ccccc1,test_scaffolds
NC(=O)C(NC(=O)Cc1ccc(Cl)cc1)c1ccccc1,test_scaffolds
NC(=O)C(NC(=O)Cc1ccc(Cl)cc1Cl)c1ccccc1,test_scaffolds
NC(=O)C(NC(=O)Cc1c(Cl)cccc1Cl)c1ccccc1,test_scaffolds
COc1cccc(CC(=O)NC(C(N)=O)c2ccccc2)c1,test_scaffolds
NC(=O)C(NC(=O)Cc1ccccc1F)c1ccccc1,test_scaffolds
Cn1cnnc1Sc1ccc(NC(=O)CCC2CCCC2)cc1,test_scaffolds
OC(CNCc1c[nH]nc1-c1ccc(F)cc1)c1ccccc1,test_scaffolds
CC(C)(C)n1cc(C(=O)OCC(=O)N2CCc3ccccc32)cn1,test_scaffolds
CC1Cc2ccccc2N1C(=O)COC(=O)c1cnn(C(C)(C)C)c1,test_scaffolds
CC(C)CCC(C)NC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NC2CCCCC2C)cc1,test_scaffolds
CCOCCNC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
CCOCCNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CCOCCNC(=O)Cc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)NCc2nnc(C)o2)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
Cc1ccc2c(CC(=O)NCCCNc3ncccn3)coc2c1C,test_scaffolds
Cn1cc(CCNC(=O)c2cccc3cccnc23)cn1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)Nc1ccccc1-c1ccccc1,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)N1CCCC(O)C1,test_scaffolds
O=C(C1CCCO1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1,test_scaffolds
CC(=O)Nc1nc(C(=O)N(Cc2ccc(C)o2)C2CC2)cs1,test_scaffolds
CCOC(=O)c1cnc2cc(Br)ccc2c1N,test_scaffolds
CCOC(=O)c1cnc2cc(Br)ccc2c1N(C)C,test_scaffolds
CCOC(=O)c1cnc2cc(Br)ccc2c1NC,test_scaffolds
COC(=O)COc1cc(C)nc2cc(Br)ccc12,test_scaffolds
CCOC(=O)c1cnc2cc(Br)ccc2c1NCCO,test_scaffolds
CNc1c(C#N)cnc2cc(Br)ccc12,test_scaffolds
CCNc1c(C#N)cnc2cc(Br)ccc12,test_scaffolds
CN(C)c1c(C#N)cnc2cc(Br)ccc12,test_scaffolds
N#Cc1cnc2cc(Br)ccc2c1OCCO,test_scaffolds
CCOC(=O)c1cnc2cc(C(C)=O)ccc2c1Cl,test_scaffolds
CCOC(=O)c1cnc2cc(OCC)c(OCC)cc2c1Cl,test_scaffolds
N#Cc1cnc2ccc(C(F)(F)F)cc2c1OCCO,test_scaffolds
N#Cc1cnc2ccc(Br)cc2c1OCCO,test_scaffolds
CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1NCCO,test_scaffolds
CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1NCCO,test_scaffolds
CCOC(=O)c1cnc2ccc(F)cc2c1NCCO,test_scaffolds
CCOC(=O)c1cnc2c(F)cccc2c1NCCO,test_scaffolds
CCOC(=O)c1cnc2c(Cl)cccc2c1NCCO,test_scaffolds
CCOC(=O)c1cnc2cc(Cl)ccc2c1NCCO,test_scaffolds
CCOC(=O)c1cnc2ccc(Cl)cc2c1NCCO,test_scaffolds
OCCOc1ccnc2ccc(C(F)(F)F)cc12,test_scaffolds
OCCOc1ccnc2cc(C(F)(F)F)ccc12,test_scaffolds
OCCOc1ccnc2c(C(F)(F)F)cccc12,test_scaffolds
OCCOc1ccnc2ccc(Br)cc12,test_scaffolds
OCCOc1ccnc2cc(Br)ccc12,test_scaffolds
Cc1cc(OCCO)c2cc(C(F)(F)F)ccc2n1,test_scaffolds
Cc1cc(OCCO)c2cccc(C(F)(F)F)c2n1,test_scaffolds
Cc1cc(OCCO)c2ccc(C(F)(F)F)cc2n1,test_scaffolds
Cc1cc(OCCO)c2ccc(Cl)c(C)c2n1,test_scaffolds
Cc1cc(OCCO)c2cc(Br)ccc2n1,test_scaffolds
Cc1cc(OCCO)c2ccc(Br)cc2n1,test_scaffolds
CCOC(=O)c1cnc2c(C)ccc(Cl)c2c1N(C)C,test_scaffolds
COC(=O)COc1ccnc2c(C)ccc(Cl)c12,test_scaffolds
CCOC(=O)COc1ccnc2c(C)ccc(Cl)c12,test_scaffolds
COC(=O)C(C)Oc1ccnc2c(C)ccc(Cl)c12,test_scaffolds
CNc1c(C#N)cnc2ccc(C(F)(F)F)cc12,test_scaffolds
CCNc1c(C#N)cnc2ccc(C(F)(F)F)cc12,test_scaffolds
CN(C)c1c(C#N)cnc2ccc(Br)cc12,test_scaffolds
CN(C)c1c(C#N)cnc2ccc(C(F)(F)F)cc12,test_scaffolds
Cc1ccccc1N1C(=O)C2C3CC4C(OC1(C)C42)C3O,test_scaffolds
Cc1cccc(N2C(=O)C3C4CC5C(OC2(C)C53)C4O)c1,test_scaffolds
Cc1ccc(N2C(=O)C3C4CC5C(OC2(C)C53)C4O)cc1,test_scaffolds
CCOc1ccc(N2C(=O)C3C4CC5C(OC2(C)C53)C4O)cc1,test_scaffolds
CC(C)c1cc(C(=O)NCc2ccc(OC3CCCC3)nc2)n[nH]1,test_scaffolds
Cc1cc(C)n(-c2ccc(CNC(=O)c3nccnc3N)cn2)n1,test_scaffolds
O=C(NCc1ccc(Oc2ccc(F)cc2)nc1)c1cc(Cl)c[nH]1,test_scaffolds
COCCOc1cccc(CNC(=O)c2cc(Cl)c[nH]2)c1,test_scaffolds
COC(=O)Cc1nc2ccccc2c(C)c1C(=O)OC,test_scaffolds
O=C(NCCCOCC1CCCO1)N1CCc2ccccc21,test_scaffolds
Cc1ccccc1NC(=O)NC1CCSc2ccc(F)cc21,test_scaffolds
CC(NC(=O)Cc1ccc(F)cc1)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)c3n[nH]c4ccccc34)CC2)cc1C,test_scaffolds
Cn1ccnc1COc1ccc(NC(=O)CCc2cccnc2)cc1,test_scaffolds
COc1cccc(CNC(=O)NCc2ccc(C(F)(F)F)cc2)c1,test_scaffolds
NS(=O)(=O)c1ccc(CCNC(=O)NCCc2ccccc2)cc1,test_scaffolds
CC(NC(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccccc1,test_scaffolds
Cc1ccccc1CNC(=O)NCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
COC(=O)c1cc(CNC(=O)NC(C)c2ccccc2)ccc1OC,test_scaffolds
COCCNC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
O=C(Nc1ccccc1)C1CCCN(C(=O)NCC2CCCO2)C1,test_scaffolds
C=CCNC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
CC(NC(=O)c1ccccc1)C(=O)NCCC(=O)N1CCCCC1,test_scaffolds
Cc1nc(-c2c[nH]c(C(=O)NCCC(=O)N3CCCCC3)c2)cs1,test_scaffolds
O=C(CNC(=O)c1ccccc1)NCCC(=O)N1CCCCC1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCCCC2)o1,test_scaffolds
O=C(NCCOc1ccc(C(F)(F)F)cc1)c1ccc2[nH]cnc2c1,test_scaffolds
O=C(NCc1ccc(F)cc1)C1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
O=C(NCc1ccc(F)cc1)C1CCN(C(=O)c2cc[nH]n2)CC1,test_scaffolds
CCOc1cc(NC(=O)c2cnc3sccn3c2=O)ccc1OC,test_scaffolds
CCOc1cc(NC(=O)c2cccc3cn[nH]c23)ccc1OC,test_scaffolds
CCOc1cc(NC(=O)c2ccc3cc[nH]c3c2)ccc1OC,test_scaffolds
COC(=O)Nc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
O=C(NCCOc1ccccc1)NCCc1ccccn1,test_scaffolds
O=C(NCCc1ccccn1)NCc1nc2ccccc2s1,test_scaffolds
CCCOCc1ccccc1CNC(=O)c1cc(Cl)c[nH]1,test_scaffolds
CC(=O)NCCNC(=O)N1CCC(CCc2ccc(C)cc2)CC1,test_scaffolds
CC(C)(CNC(=O)NC(c1ccccc1)C1CC1)N1CCOCC1,test_scaffolds
COc1ccccc1OCCNc1ncc(C(N)=O)cc1Cl,test_scaffolds
CC(=O)N1CCC(Nc2nnnn2-c2ccc(C)cc2)CC1,test_scaffolds
Cc1nc2ccccc2n1CCNc1ncnc2cccc(F)c12,test_scaffolds
COc1ccc(OCCNc2ncc(C(N)=O)cc2Cl)cc1,test_scaffolds
O=C1CCCN1c1ccc(CNc2ncnc3cccc(F)c23)cc1,test_scaffolds
CN(CC(=O)N1CCCC1)c1ncnc2cccc(F)c12,test_scaffolds
C#CCNC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
CC(C)NC(=O)CCSc1nc2ccc(N)cc2o1,test_scaffolds
Nc1ccc2oc(=O)n(CCC(=O)NC3CC3)c2c1,test_scaffolds
NC(=O)c1cnc(NCc2cn3cc(Cl)ccc3n2)c(Cl)c1,test_scaffolds
Cc1[nH]ncc1CCCNc1ncnc2cccc(F)c12,test_scaffolds
NC(=O)c1cnc(NC2CCN(C(=O)c3ccoc3)CC2)c(Cl)c1,test_scaffolds
COc1cccc(OCCNc2ncc(C(N)=O)cc2Cl)c1,test_scaffolds
Cc1nc(N2CCCN(Cc3cccs3)CC2)c2cnn(C)c2n1,test_scaffolds
O=S(=O)(Cc1ccccc1)NCCNc1cnc2ccccc2n1,test_scaffolds
O=C(NCC1CC1)C1CCCN(c2ncnc3cccc(F)c23)C1,test_scaffolds
Cc1nc(NCc2nnc3n2CCCC3)c2cnn(C)c2n1,test_scaffolds
NC(=O)c1cnc(NCCNC(=O)c2cccs2)c(Cl)c1,test_scaffolds
NC(=O)c1cnc(NCCC(=O)N2CCCCC2)c(Cl)c1,test_scaffolds
CC(NC(=O)N1CCN(CC(=O)NC2CC2)CC1)c1ccccc1,test_scaffolds
CC(NC(=O)NC(C)c1cccc(S(N)(=O)=O)c1)c1ccccc1,test_scaffolds
Cc1ccccc1C(C)NC(=O)N1CCN(CC(=O)NC2CC2)CC1,test_scaffolds
CC(NC(=O)N1CCNC(=O)C1)c1cccc(Cl)c1,test_scaffolds
CCc1ccc(C(C)NC(=O)N2CCNC(=O)C2)cc1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)NC(C)c2ccccc2C)cc1,test_scaffolds
CC(NC(=O)N1CCNC(=O)C1)c1ccccc1Br,test_scaffolds
CC(NC(=O)N(C)Cc1cnn(C)c1)c1ccc2c(c1)OCCO2,test_scaffolds
CC(=O)N1CN(Cc2ccccc2)Cc2c1sc1c2CCCC1,test_scaffolds
CC(NC(=O)N(C)Cc1ccccc1)c1cccc(S(N)(=O)=O)c1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(C(=O)NCC3CC3)C2)c(O)c1C,test_scaffolds
O=C(NCC1CC1)C1CCCN(C(=O)c2ccc3[nH]cnc3c2)C1,test_scaffolds
CN(C)c1cccc(C(=O)N2CCCC(C(=O)NCC3CC3)C2)c1,test_scaffolds
CCSc1cc(C(=O)NC(C)c2ccc3c(c2)CC(=O)N3)ccn1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)NCCc2cnn(C)c2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCCc2cnn(C)c2)ccc1F,test_scaffolds
CCC(=O)Nc1ccc(O)c(C(=O)NCCc2cnn(C)c2)c1,test_scaffolds
CCC(Nc1ccc(S(N)(=O)=O)cc1)c1ccco1,test_scaffolds
CCC(Nc1cccc(NC(C)=O)c1)c1ccco1,test_scaffolds
CCC(Nc1cccc(OCC#N)c1)c1ccco1,test_scaffolds
NC(=O)c1csc(C(=O)N2CCCC2c2cccc(Cl)c2)c1,test_scaffolds
Cc1ccccc1CNC(=O)NC(C)c1cccc(S(N)(=O)=O)c1,test_scaffolds
COc1ccc(C)cc1C(C)NC(=O)N1CCNC(=O)C1,test_scaffolds
Cc1ccccc1CNC(=O)NC(C)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CC(NC(=O)N1CCNC(=O)C1)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(NCC(F)(F)F)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
O=C(CNC(=O)N1CCN(c2ccccc2)CC1)NCc1ccco1,test_scaffolds
CC1CCCN(C(=O)NCc2ccccc2Cn2cccn2)C1,test_scaffolds
CC1CCN(C(=O)NCc2ccccc2Cn2cccn2)CC1,test_scaffolds
COCCCNC(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
CC(C)NC(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
CC(=O)NCCNC(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
CN(CCOc1cccc(F)c1)C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
COc1ccccc1CN(C(=O)c1c[nH]c2ccccc2c1=O)C1CC1,test_scaffolds
Cc1cccc(CNC(=O)C2CCN(c3ccc(Cl)cc3)C2=O)n1,test_scaffolds
Cc1cccc(CNC(=O)C2CCN(c3ccc(F)c(F)c3)C2=O)n1,test_scaffolds
Cc1cc(C)cc(N2CCC(C(=O)NCc3cccc(C)n3)C2=O)c1,test_scaffolds
CC(COc1ccccc1)NC(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
NC(=O)c1csc(C(=O)N2CCCC2c2ccccc2Cl)c1,test_scaffolds
Cc1ccccc1C1CCCN1C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
Cc1ccccc1C1CCCN1C(=O)c1cc(C(N)=O)cs1,test_scaffolds
CC1CC(C)CN(C(=O)NCc2ccccc2CN2CCOCC2)C1,test_scaffolds
NC(=O)c1csc(C(=O)N(CC2CCCCC2)C2CC2)c1,test_scaffolds
O=C1CN(C(=O)NCc2ccccc2CN2CCOCC2)CCN1,test_scaffolds
O=C(CNC(=O)NCc1nc2ccccc2s1)NC1CC1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)NCC(=O)NC(C)(C)C)CC2)c1,test_scaffolds
Cc1cc(CN2CCN(C(=O)NCC(=O)NC(C)(C)C)CC2)on1,test_scaffolds
CC(NC(=O)N(C)Cc1cnn(C)c1)c1ccc2ccccc2c1,test_scaffolds
O=C1CN(C(=O)NCc2nc3ccccc3s2)CCN1,test_scaffolds
CCC(Nc1ccc(NC(N)=O)cc1)c1ccco1,test_scaffolds
CCC(Nc1cccc(S(C)(=O)=O)c1)c1ccco1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)CCCN2,test_scaffolds
Nc1cc(Br)cnc1Nc1ccc2ncccc2c1,test_scaffolds
CC(C)C(C#N)C(=O)Nc1ccc2ncccc2c1,test_scaffolds
NC(=O)c1csc(C(=O)N2CCCC2c2cccc(F)c2)c1,test_scaffolds
O=C(c1ccnc(-n2cncn2)c1)N1CCCC1c1cccc(F)c1,test_scaffolds
Cc1ccccc1OCCCN(C)C(=O)c1cc(C(N)=O)cs1,test_scaffolds
COC(=O)C(C)N1CCN(Cc2cc(OC)ccc2OC)CC1,test_scaffolds
CCn1cc(NC(=O)c2ccnc(-n3cncn3)c2)ccc1=O,test_scaffolds
Cn1cc(NC(=O)c2ccnc(-n3cncn3)c2)ccc1=O,test_scaffolds
CC(C)COC1CCN(C(=O)c2ccnc(-n3cncn3)c2)CC1,test_scaffolds
NC(=O)c1csc(C(=O)Nc2cccc(N3CCOCC3)c2)c1,test_scaffolds
COC(=O)C(C)N1CCN(Cc2ccsc2)CC1,test_scaffolds
O=C(Cn1ccc2ccccc21)NCCc1ccc(O)cc1,test_scaffolds
Cc1ccccc1OCCNC(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
CNC(=O)C(NC(=O)c1ccnc(-n2cncn2)c1)c1ccccc1,test_scaffolds
Cc1noc(C2CCCN(C(=O)Cc3csc(C(C)C)n3)C2)n1,test_scaffolds
Cc1noc(C2CCCN(C(=O)CN(C)c3cnccn3)C2)n1,test_scaffolds
Cc1noc(C2CCCN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,test_scaffolds
CCc1ccc(C(=O)NCc2coc(-c3cccs3)n2)s1,test_scaffolds
Cc1noc(C2CCCN(C(=O)c3csc4c3CCCC4)C2)n1,test_scaffolds
Cc1noc(C2CCCN(C(=O)c3ccc4c(c3)NC(=O)CO4)C2)n1,test_scaffolds
CCOc1cc(C(C#N)N2CCCCCC2)ccc1OC,test_scaffolds
CC(C)(C)c1cn2nc(NCC3COCCO3)sc2n1,test_scaffolds
COc1ccccc1OCCN(C)c1ncc(C(N)=O)cc1Cl,test_scaffolds
COc1ccnc(N2CCc3c(cccc3NC(C)=O)C2)n1,test_scaffolds
CC(=O)Nc1cccc2c1CCN(c1nc(C)cc(C)n1)C2,test_scaffolds
CC(=O)Nc1cccc2c1CCN(c1nccc(C(F)(F)F)n1)C2,test_scaffolds
O=C(CCCn1cncn1)NCCN1CCOCC1,test_scaffolds
Cc1ccccc1CCNC(=O)Cc1csc(-c2ncccn2)n1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccccc3C)CC2)[nH]n1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)c3cc(C)n[nH]3)CC2)c1,test_scaffolds
CC(CCc1ccco1)NC(=O)c1csc(-c2ncccn2)n1,test_scaffolds
O=C(CCCn1cncn1)NCC1COc2ccccc2C1,test_scaffolds
CC(C)Oc1ncc(C(=O)Nc2ccn(C)n2)cc1Cl,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccc4c(c3)OCCO4)CC2)[nH]n1,test_scaffolds
Cc1cc(OCCCC(=O)N2CCOC(C)C2)ccc1Cl,test_scaffolds
CC1CN(C(=O)CCc2nc3ccccc3c(=O)n2C2CC2)CCO1,test_scaffolds
COCCOc1cccc(C(=O)Nc2nnc(C(C)(C)C)s2)c1,test_scaffolds
CC(C)(C)c1nnc(NC(=O)c2cc(C(N)=O)cs2)s1,test_scaffolds
CCC(=O)Nc1ccc(O)c(C(=O)Nc2nnc(C(C)(C)C)s2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)N2CCCC2c2cccc(C)c2)c1,test_scaffolds
Cc1cccc(C2CCCN2C(=O)c2cc(C(N)=O)cs2)c1,test_scaffolds
O=C(c1c[nH]c2ccccc2c1=O)N1CCCC1C1CCCC1,test_scaffolds
CCOC1CCN(C(=O)c2ccnc(-n3cncn3)c2)CC1,test_scaffolds
Cc1nc(CNC(=O)C2CCN(c3ccc(Cl)cc3)C2=O)oc1C,test_scaffolds
Cc1nc(CNC(=O)c2ccnc(OCc3ccccc3)c2)oc1C,test_scaffolds
Cc1nc(CNC(=O)C2CCN(c3ccc(F)c(F)c3)C2=O)oc1C,test_scaffolds
Cc1cc(C)cc(N2CCC(C(=O)NCc3nc(C)c(C)o3)C2=O)c1,test_scaffolds
Cc1nc(CNC(=O)CCc2cc(F)ccc2F)oc1C,test_scaffolds
CNS(=O)(=O)c1ccc(C(C)NC(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
CNS(=O)(=O)c1ccc(C(C)NC(=O)Cc2ccc(C)cc2)cc1,test_scaffolds
CNS(=O)(=O)c1ccc(C(C)NC(=O)Cc2ccccc2C)cc1,test_scaffolds
CNS(=O)(=O)c1ccc(C(C)NC(=O)C2CC2C)cc1,test_scaffolds
CCOc1ccccc1CNC(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
Cn1c(N)c(N2CCN(Cc3ccccc3)CC2)c(=O)[nH]c1=O,test_scaffolds
O=C(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1cnns1,test_scaffolds
COCCn1cc(C(=O)N2CCN(c3nccs3)CC2)ccc1=O,test_scaffolds
O=C(CCCn1cncn1)Nc1ccc(-c2cn3ccccc3n2)cc1,test_scaffolds
O=C(CCCn1cncn1)N1CCCC1c1nc2ccccc2s1,test_scaffolds
O=C(Cn1cnc2c(oc3ccccc32)c1=O)OCC1CCCO1,test_scaffolds
Cc1cc(C(=O)NCC(C)C#N)c2ccccc2n1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)c2cnc3[nH]nc(C)c3c2)c1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)c2c[nH]c3ccccc3c2=O)c1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)c2ccc3[nH]cnc3c2)c1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NC(C)COc2cccc(C)c2)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NC(C)COc2cccc(C)c2)c1C,test_scaffolds
Cc1c(C(=O)NC(C)Cc2ccccc2F)cnn1-c1ccccn1,test_scaffolds
CC(Cc1ccccc1F)NC(=O)c1cccc2cn[nH]c12,test_scaffolds
CN(CCCCNC(=O)c1cc(F)cc2[nH]cnc12)c1ccccc1,test_scaffolds
COCCCOc1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
COC(=O)c1cccc(COC(=O)Cc2c(C)nn(C)c2C)c1,test_scaffolds
CC(C)(C)OCC(O)CN1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
COC(=O)C(C)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CCc1ccc(-c2noc(CN3CCOC(C)C3)n2)cc1,test_scaffolds
CCc1ccc(OCC(O)CN2CCOC(C)C2)cc1,test_scaffolds
Cc1ccccc1OCC(O)CN1CCOC(C)C1,test_scaffolds
Cc1ccc(OCC(O)CN2CCOC(C)C2)cc1,test_scaffolds
Cc1cccc(C)c1OCC(O)CN1CCOC(C)C1,test_scaffolds
O=C1NCCNC1CC(=O)N1CCN(c2ccccc2)CC1,test_scaffolds
COc1ccccc1OCCOc1ccc(NC(C)=O)cc1,test_scaffolds
CN(CCc1nc2ccccc2c(=O)[nH]1)C1CCc2ccccc21,test_scaffolds
CCn1c(CNCc2ccc(Cn3cncn3)cc2)nc2ccccc21,test_scaffolds
O=C1NCCCCC1NCc1ccc(OCc2ccncc2)cc1,test_scaffolds
CCN1CCN(C(=O)c2ccnc(C(C)(C)C)c2)CC1,test_scaffolds
NC(=O)c1cc(N)cnc1Sc1cccc(Cl)c1,test_scaffolds
CS(=O)(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
CNc1c(F)cccc1C(=O)Nc1nncs1,test_scaffolds
CCCNc1c(F)cccc1C(=O)Nc1nncs1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)NCC1COc2ccccc2O1,test_scaffolds
Fc1ccccc1N1CCN(Cc2cccc3cccnc23)CC1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N(CCC(N)=O)Cc1ccccc1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(C(=O)NCCc3ccccc3)cc2)on1,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)CCc2ccncc2)cc1,test_scaffolds
Cc1cc(C(=O)Nc2nncs2)c(C)n1Cc1cccs1,test_scaffolds
CN(C)C(=O)CSc1ccccc1C(=O)Nc1nncs1,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)c2cccc3cn[nH]c23)cc1,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)Cn2c(C)csc2=O)cc1,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)Cn2ccc3ccccc32)cc1,test_scaffolds
Nc1nccnc1C(=O)NCCc1ccccc1C(F)(F)F,test_scaffolds
Cc1ccc(NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)cc1,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccccc1O,test_scaffolds
Cc1c(-c2ccnc(N3CCCCC3)n2)cnc2ncnn12,test_scaffolds
Cc1nc2ncc(-c3ccnc(N4CCCCC4)n3)c(C)n2n1,test_scaffolds
CCc1nc2ncc(-c3ccnc(N4CCCCC4)n3)c(C)n2n1,test_scaffolds
CSc1nc2ncc(-c3ccnc(N4CCCCC4)n3)c(C)n2n1,test_scaffolds
COCc1nc2ncc(-c3ccnc(N4CCCCC4)n3)c(C)n2n1,test_scaffolds
Cc1c(-c2ccnc(N3CCC(C)CC3)n2)cnc2ncnn12,test_scaffolds
Cc1nc2ncc(-c3ccnc(N4CCC(C)CC4)n3)c(C)n2n1,test_scaffolds
CCc1nc2ncc(-c3ccnc(N4CCC(C)CC4)n3)c(C)n2n1,test_scaffolds
Cc1nc(N2CCCC2)ncc1-c1ccnc(N2CCCCC2)n1,test_scaffolds
CN1C(=O)C2C3CC4C(OC1(C1CCCCC1)C42)C3O,test_scaffolds
CCN1C(=O)C2C3CC4C(OC1(C1CCCCC1)C42)C3O,test_scaffolds
CC(C)N1C(=O)C2C3CC4C(OC1(C1CCCCC1)C42)C3O,test_scaffolds
Cn1ncc2c(=O)[nH]c(CSc3nnc(C4CCCCC4)o3)nc21,test_scaffolds
O=c1n(CCCc2nc3ccccc3o2)nnn1-c1cccs1,test_scaffolds
O=C(NCCc1cccnc1)c1cccc(F)c1F,test_scaffolds
Nc1c(F)cccc1C(=O)N1CCCc2ccccc21,test_scaffolds
Nc1c(F)cccc1C(=O)NCCCN1CCOCC1,test_scaffolds
Nc1c(F)cccc1C(=O)NCCC1CCCC1,test_scaffolds
CN(CCCc1ccccc1)C(=O)c1cccc(F)c1F,test_scaffolds
O=C(Nc1nncs1)c1cc(-c2ccccc2)on1,test_scaffolds
O=C(Nc1nncs1)C1CCN(C(=O)CC2CC3CCC2C3)CC1,test_scaffolds
COC(=O)c1sc(-c2cccc(F)c2F)cc1N,test_scaffolds
Cc1nc(CNC(=O)c2cccc(F)c2N)cs1,test_scaffolds
CNc1c(F)cccc1C(=O)NCCn1cccn1,test_scaffolds
O=C(NCCCOCc1ccco1)c1cccc(F)c1F,test_scaffolds
CN(Cc1ccoc1)C(=O)c1cccc(F)c1F,test_scaffolds
Cc1occc1CN(C)C(=O)c1cccc(F)c1F,test_scaffolds
CC1CN(C(=O)c2cnn(Cc3ccccc3Cl)c2)CCO1,test_scaffolds
O=C(NCCn1cccn1)c1cccc(F)c1F,test_scaffolds
O=C(OC(Cn1cncn1)c1ccc(Cl)cc1)c1ccco1,test_scaffolds
CN(Cc1cscn1)C(=O)c1cccc(F)c1F,test_scaffolds
Cc1nc(CN(C)C(=O)c2cccc(F)c2F)cs1,test_scaffolds
CC(=O)N1CCN(C(=O)CNc2ccc3sccc3c2)CC1,test_scaffolds
CC1=Nc2ncnn2C(c2cccnc2)C1C(N)=O,test_scaffolds
O=c1cc(CN2CCC3(CC2)OCCO3)c2cc3c(cc2o1)CCC3,test_scaffolds
COc1ccccc1C1(CNC(=O)c2nccnc2N)CCCC1,test_scaffolds
O=C(Nc1ccc(-n2ccnc2)c(F)c1)c1cnc2ccccn2c1=O,test_scaffolds
O=C(Nc1ccc(-n2ccnc2)c(F)c1)C1CCCc2ccccc21,test_scaffolds
Cc1ccccc1C(=O)NCCCOCc1ccco1,test_scaffolds
Cc1cccc(C(=O)NCCCOCc2ccco2)c1C,test_scaffolds
O=C(NCCCOCc1ccco1)c1cc(F)c(F)cc1Cl,test_scaffolds
O=C(NCCCOCc1ccco1)c1ccc(F)c(F)c1,test_scaffolds
Cc1occc1C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
O=C(NCCS(=O)(=O)c1ccc(Cl)cc1)C1CC=CCC1,test_scaffolds
COc1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)c(OC)c1,test_scaffolds
O=C(c1cc(F)cc(F)c1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
Cc1ccc(OCc2nc(CSc3n[nH]c(N)n3)cs2)cc1,test_scaffolds
CCCc1c(C)nc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O,test_scaffolds
O=C(COC1CCCC1)Nc1ncn(Cc2ccccc2)n1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(NC(=O)C2CC2)cc1,test_scaffolds
CC1CCN(C(=O)COc2ccc(NC(=O)C3CC3)cc2)CC1,test_scaffolds
CC1CCCCN1C(=O)COc1ccc(NC(=O)C2CC2)cc1,test_scaffolds
Cc1cc(NC(=O)COc2ccc(NC(=O)C3CC3)cc2)no1,test_scaffolds
N#Cc1ccccc1COc1ccc(NC(=O)C2CC2)cc1,test_scaffolds
NC(=O)c1ccc(COc2ccc(NC(=O)C3CC3)cc2)cc1,test_scaffolds
O=C(Nc1ccc(OCc2cc(F)cc3cccnc23)cc1)C1CC1,test_scaffolds
NC(=O)c1cccc(COc2ccc(NC(=O)C3CC3)cc2)c1,test_scaffolds
CC1CCN(C(=O)COc2ccc(N(C)C(=O)NC(C)C)cc2)CC1,test_scaffolds
CC(C)NC(=O)N(C)c1ccc(OCC(=O)N2CCCCC2)cc1,test_scaffolds
CC(C)NC(=O)N(C)c1ccc(OCC(=O)N2CCCCC2C)cc1,test_scaffolds
COC(=O)Nc1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
COC(=O)Nc1ccc(OCC(=O)N2CCC(C)CC2)cc1,test_scaffolds
COC(=O)Nc1ccc(OCC(=O)N2CC(C)CC(C)C2)cc1,test_scaffolds
COC(=O)Nc1ccc(OCCOc2ccccc2F)cc1,test_scaffolds
COC(=O)Nc1ccc(OCC(=O)NCc2cccs2)cc1,test_scaffolds
COC(=O)Nc1ccc(OCCOc2ccc(C#N)cc2)cc1,test_scaffolds
COC(=O)Nc1ccc(OCC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1,test_scaffolds
Cc1ccc(C(N)=O)c(OCC(=O)N2CCCCC2C)c1,test_scaffolds
COc1ccc(OCCOc2cc(C)ccc2C(N)=O)cc1,test_scaffolds
CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(C#N)cc1,test_scaffolds
CCc1ccc(C(=O)Nc2ccc3oc(=O)ccc3c2)o1,test_scaffolds
O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(Cn2cccn2)cc1,test_scaffolds
O=C(Cc1noc2ccccc12)Nc1ccc2oc(=O)ccc2c1,test_scaffolds
O=C(CSc1ccccc1)Nc1ccc2oc(=O)ccc2c1,test_scaffolds
CCN1CCOC(=O)C1CC(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
Cc1noc(C)c1CN(C1CC1)S(=O)(=O)c1ccc(C#N)cc1,test_scaffolds
NC(=O)CN(Cc1ccc(-c2ccccc2)cc1)C(=O)c1ccncc1,test_scaffolds
COc1ccc(OC)c(CCNC(=O)c2cnc3[nH]nc(C)c3c2)c1,test_scaffolds
CCc1cc(=O)[nH]c(N2CCN(Cc3ccccc3)CC2)n1,test_scaffolds
Cc1cccc(C(=O)Nc2ccc(NC(=O)c3cnoc3C)cc2)n1,test_scaffolds
CCC(C)C(=O)Nc1ccc(NC(=O)c2cnoc2C)cc1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(NC(=O)CCC(C)C)cc1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(NC(=O)CC(C)(C)C)cc1,test_scaffolds
CCCCCC(=O)Nc1ccc(NC(=O)c2cnoc2C)cc1,test_scaffolds
COc1ccccc1NC(=O)c1cc2sc(N(C)C)nc2s1,test_scaffolds
Cc1ccccc1CNC(=O)CN(C)S(=O)(=O)Cc1ccccc1,test_scaffolds
O=c1cc(C(F)(F)F)nc(N2CCN(Cc3ccccc3)CC2)[nH]1,test_scaffolds
Cc1ccc(C)c(N(C)Cc2ccc(S(=O)(=O)N(C)C)o2)c1,test_scaffolds
NC(=O)c1ccc(COc2ccc(OCc3cccnc3)cc2)cc1,test_scaffolds
Cc1ccc(C)c(N(C)CC(=O)NC2CCC3(CC2)OCCO3)c1,test_scaffolds
CCCNC(=O)CNC(=O)c1ccc2cc(OC)ccc2n1,test_scaffolds
CC(NC(=O)c1cc(-c2ccco2)nn1-c1ccccc1)C(N)=O,test_scaffolds
O=C(NCc1ccc(N2CCCCC2=O)cc1)c1cccc2cn[nH]c12,test_scaffolds
CCN(Cc1ccc(S(=O)(=O)N(C)C)o1)c1cc(C)ccc1C,test_scaffolds
NC(=O)c1ccc(COc2ccccc2C(=O)NC2CCCC2)cc1,test_scaffolds
NC(=O)c1cccc(COc2ccccc2C(=O)NC2CCCC2)c1,test_scaffolds
Cn1cc(CNC(=O)CCc2nc(-c3ccccn3)no2)cn1,test_scaffolds
Cn1cc(CNC(=O)Cc2ccc(NC(=O)OC(C)(C)C)cc2)cn1,test_scaffolds
O=C(OCCCc1ccncc1)c1ccc(N2CCNC2=O)cc1,test_scaffolds
CC(NC(=O)c1cccs1)C(=O)Nc1cccc(-n2cnnn2)c1,test_scaffolds
CCOC(=O)N(C)c1ccc(NC(=O)C2COCCO2)cc1,test_scaffolds
CCOC(=O)N(C)c1ccc(NC(=O)Cn2c(C)csc2=O)cc1,test_scaffolds
COCC(=O)Nc1nc(-c2ccccc2)c(CC(=O)OC)s1,test_scaffolds
CCC(=O)Nc1nc(-c2ccccc2)c(CC(=O)OC)s1,test_scaffolds
COC(=O)Cc1sc(NC(=O)C(C)C)nc1-c1ccccc1,test_scaffolds
COC(=O)Cc1sc(NC(=O)C(C)OC)nc1-c1ccccc1,test_scaffolds
O=C(c1cccc2ccccc12)N1CCN(CCc2ccccn2)CC1,test_scaffolds
O=C1CC(C(=O)N2CCC(N3CCNC3=O)CC2)c2ccccc2N1,test_scaffolds
CCn1cc(C(=O)N2CCC(N3CCNC3=O)CC2)c2ccccc21,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)N1CCC(N2CCNC2=O)CC1,test_scaffolds
Cn1cc(C(=O)N2CCC(N3CCNC3=O)CC2)c2ccccc21,test_scaffolds
O=C(Cc1ccc2c(c1)OCCO2)N1CCC(N2CCNC2=O)CC1,test_scaffolds
O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(N2CCNC2=O)CC1,test_scaffolds
CC(NC(=O)c1ccc(N2CCNC2=O)cc1)c1cccs1,test_scaffolds
CN(C)C(=O)C(NC(=O)Cc1c(F)cccc1Cl)c1ccccc1,test_scaffolds
N#Cc1ccccc1OCC(=O)Nc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
Cc1cccc(OC(C)C(=O)Nc2ccc(C(=O)NC3CC3)cc2)c1,test_scaffolds
O=C(CCOc1ccccc1F)Nc1ccc(N2CCNC2=O)cc1,test_scaffolds
O=C(CCOc1ccccc1)Nc1ccc(N2CCNC2=O)cc1,test_scaffolds
COc1ccc(CCC(=O)Nc2ccc(N3CCNC3=O)cc2)cc1,test_scaffolds
Cn1cc(C(=O)N2CCN(C(C#N)C3CCCCC3)CC2)cn1,test_scaffolds
CCOC(=O)CNCc1cc(=O)n2ccccc2n1,test_scaffolds
O=C(Cc1cccc(Cl)c1)NCc1nc2ccccc2[nH]1,test_scaffolds
Cc1noc(NC(=O)Cc2csc(Cc3ccccc3)n2)n1,test_scaffolds
O=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1ccoc1,test_scaffolds
CCC(CC)C(=O)Nc1ccc(NC(=O)c2cnoc2C)cc1,test_scaffolds
COc1ccc(OC)c(CCNC(=O)Nc2cccc(F)c2)c1,test_scaffolds
COc1ccc(NC(=O)NC(C)Cc2ccccc2F)cc1OC,test_scaffolds
Cc1cccc(NC(=O)CN(C)C(=O)C(C)n2cccn2)c1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)C(C)n2cccn2)cc1Cl,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N3CCN(c4ccccc4F)CC3)cc12,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)C(C)n2cccn2)c(Cl)c1,test_scaffolds
CC(C(=O)N(C)CC(=O)Nc1ccc(F)c(F)c1)n1cccn1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCc3cccc(Cl)c3)cc12,test_scaffolds
COc1ccc(OC)c(CCNC(=O)Nc2c(C)cccc2C)c1,test_scaffolds
O=C(OCC1CCCO1)c1ccc(N2CCNC2=O)cc1,test_scaffolds
CC(C(=O)N(C)CC(=O)NCCc1ccc(F)cc1)n1cccn1,test_scaffolds
COCCN(C)Cc1c(Cl)ccc2cccnc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(C)Cc3cccc(Cl)c3)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NC(C)c3ccccc3Cl)cc12,test_scaffolds
CC(C)c1cccc(NC(=O)CN(C)C(=O)C(C)n2cccn2)c1,test_scaffolds
Nc1cccc(C(=O)OCC(=O)c2ccc3ccccc3c2)c1,test_scaffolds
Cc1cc(Br)c(S(=O)(=O)N2CCCC2)cc1Cl,test_scaffolds
CSc1ccc(NC(=O)CN(C)C(=O)C(C)n2cccn2)cc1,test_scaffolds
CCOc1ccccc1NC(=O)CN(C)C(=O)C(C)n1cccn1,test_scaffolds
CCCN(Cc1ccccc1)C(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
CNC(=O)c1ccc(CN(C(=O)CNC(=O)NC2CC2)C2CC2)cc1,test_scaffolds
COc1ccccc1C(C)N(C)C(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)Nc3cccc(C(=O)N4CCCC4)c3)cc12,test_scaffolds
CCOCc1ccccc1CNC(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)c2cnc3[nH]nc(C)c3c2)c1,test_scaffolds
FC(F)(F)c1nnc2ccc(NCC3COc4ccccc4C3)nn12,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)c1ccc(C#N)cn1,test_scaffolds
CC(=O)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,test_scaffolds
N#Cc1ccc(Sc2nnc(-c3ccncc3)n2C2CC2)nc1,test_scaffolds
Cc1occc1C(=O)N1CCN(CC(F)(F)F)CC1,test_scaffolds
CCOc1ccc(CCC2CCN(C(=O)COC)CC2)cc1,test_scaffolds
N#Cc1nccnc1N1CCN(Cc2ccccc2)CC1,test_scaffolds
N#Cc1nccnc1Sc1nc2ccccc2s1,test_scaffolds
COC(=O)Cc1csc(NC(=O)NCc2cnn(C)c2)n1,test_scaffolds
CCOc1ccccc1CNC(=O)Nc1cccc2cccnc12,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NC(C)COc2cccc(C)c2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NC(C)Cc2ccccc2F)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NC(C)COc2cccc(C)c2)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NC(C)Cc2ccccc2F)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NC(C)COc2cccc(C)c2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NC(C)Cc2ccccc2F)cc1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)Nc2ccc(C(N)=O)cc2)c1,test_scaffolds
CC(Cc1ccccc1F)NC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
CC(Cc1ccccc1F)NC(=O)Nc1cccc(C(N)=O)c1,test_scaffolds
C#Cc1cccc(NC(=O)NCCc2cc(OC)ccc2OC)c1,test_scaffolds
C#Cc1cccc(NC(=O)NC(C)Cc2ccccc2F)c1,test_scaffolds
O=C(CCNC(=O)Nc1ccc(-n2cccn2)cc1)NC1CCCC1,test_scaffolds
CNC(=O)C(Nc1nccc(C(F)(F)F)n1)c1ccccc1,test_scaffolds
CCc1ccccc1OCC(=O)N1CCC(NS(C)(=O)=O)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCC(NS(C)(=O)=O)CC2)o1,test_scaffolds
Cc1cc(C(=O)NCc2ccncc2)c2c(C)noc2n1,test_scaffolds
Cc1cc(Br)ccc1NC(=O)CNC(=O)N1CCCC1,test_scaffolds
O=C(NCCc1nc2ccccc2s1)NC1CCCC1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NC(C)Cc2ccccc2F)ccc1F,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NC(C)Cc2ccccc2F)c1,test_scaffolds
COc1ccc(OC)c(CCNC(=O)Nc2ccccc2N(C)C)c1,test_scaffolds
CNC(=O)c1cccc(NC(=O)NC(C)Cc2ccccc2F)c1C,test_scaffolds
COc1ccc(OC)c(CCNC(=O)Nc2ccc(F)cc2OC)c1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)Nc2ccc(F)c(C(N)=O)c2)c1,test_scaffolds
CC(Cc1ccccc1F)NC(=O)Nc1ccc(F)c(C(N)=O)c1,test_scaffolds
CC(Cc1ccccc1F)NC(=O)Nc1ccc(OCC(N)=O)cc1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)Nc2ccccc2CC(N)=O)c1,test_scaffolds
CC(Cc1ccccc1F)NC(=O)Nc1ccccc1CC(N)=O,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)NCCC(=O)NC3CCCC3)cc12,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)NC(C)Cc2ccccc2F)c1,test_scaffolds
CCOc1ccccc1CNC(=O)Nc1ccc(-n2nccn2)cc1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NC(C)Cc2ccccc2F)ccc1C,test_scaffolds
Cc1nc(CNC(=O)c2ccc(N)c(F)c2)cs1,test_scaffolds
Nc1ccc(C(=O)OC2CCCCNC2=O)cc1F,test_scaffolds
Cn1ncc2c(=O)[nH]c(CN3CCc4ccccc43)nc21,test_scaffolds
CC1c2ccsc2CCN1Cc1nc2c(cnn2C)c(=O)[nH]1,test_scaffolds
Cn1ncc2c(=O)[nH]c(CN3CCc4sccc4C3)nc21,test_scaffolds
CN(Cc1nc2c(cnn2C)c(=O)[nH]1)CC1COc2ccccc2O1,test_scaffolds
CC(NC(=O)c1nonc1N)c1nnc2n1CCC2,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)c2nonc2N)cn1,test_scaffolds
C#CCOC(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
C=CCN1C(=O)c2ccccc2NC1c1cccc2c1OCCCO2,test_scaffolds
CN1c2ccccc2C(=O)NC1c1ccc(OCc2ccncc2)cc1,test_scaffolds
Nn1c(SCCC(=O)Nc2ccccc2F)nnc1-c1ccco1,test_scaffolds
CN1C(=O)c2cc(Cl)ccc2NC1c1cccc2c1OCCCO2,test_scaffolds
Cc1ccc(OCCC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)c1,test_scaffolds
CC(C)c1ccc(OCCC(=O)Nc2ccc(C(N)=O)cc2)cc1,test_scaffolds
NC(=O)c1ccc(NC(=O)CCOc2ccc(Cl)cc2)cc1,test_scaffolds
NC(=O)c1ccc(NC(=O)CCOc2ccc(F)cc2Cl)cc1,test_scaffolds
O=C1NCCNC1CC(=O)N1CCN(c2ccc(Cl)cc2)CC1,test_scaffolds
O=C1NCCNC1CC(=O)N1CCN(c2cccc(Cl)c2)CC1,test_scaffolds
COc1cccc(N2CCN(C(=O)CC3NCCNC3=O)CC2)c1,test_scaffolds
O=C1NCCNC1CC(=O)N1CCN(c2ccccc2F)CC1,test_scaffolds
O=C1NCCNC1CC(=O)N1CCN(c2ncccn2)CC1,test_scaffolds
NC(=O)CN(C(=O)c1nonc1N)C1CCCC1,test_scaffolds
COc1ccc(OC)c(CCNC(=O)Nc2ccc(OC)c(F)c2)c1,test_scaffolds
COC(=O)CN1CCN(C(=O)c2nonc2N)CC1,test_scaffolds
Nc1nonc1C(=O)NCc1nc2ccccc2s1,test_scaffolds
CC(C)(C)N1CCN(C(=O)c2nonc2N)CC1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)c1nonc1N,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NC(C)Cc2ccccc2F)cc1,test_scaffolds
COC(=O)Nc1ccc(NC(=O)NC(C)Cc2ccccc2F)cc1,test_scaffolds
OC(COc1ccccc1)Cc1ccc(F)cc1F,test_scaffolds
COC(=O)Nc1cccc(NC(=O)NC(C)Cc2ccccc2F)c1,test_scaffolds
COc1ccccc1NC(=O)CCOc1ccc(C)cc1OC,test_scaffolds
COc1cc(C)ccc1OCCC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
COc1cc(C)ccc1OCCC(=O)Nc1ccc(C(C)=O)cc1,test_scaffolds
COc1cc(C)ccc1OCCC(=O)Nc1ccccc1,test_scaffolds
COc1cc(C)ccc1OCCC(=O)Nc1ccccc1F,test_scaffolds
NC(c1cncc(F)c1)c1ccc2ccccc2c1,test_scaffolds
CN1C(=O)c2ccc(Cl)cc2NC1c1cccc2c1OCCCO2,test_scaffolds
COc1ccc(CNC(=O)Cc2csc(-c3ccsc3)n2)cn1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CN1CCN(CC(N)=O)CC1,test_scaffolds
CC(C)(C)c1ccc(OCCNc2ccc3nnnn3n2)cc1,test_scaffolds
Cc1cccc(NC(=O)CN(C)C(=O)Nc2ccccn2)c1C,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccc(F)c(Br)c3)cnc21,test_scaffolds
CCCCOc1cccc(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
CC(=O)c1ccc(OC(=O)c2cc3c(C)nn(C)c3s2)cc1,test_scaffolds
COc1ccc(OC(=O)c2cc3c(C)nn(C)c3s2)cc1,test_scaffolds
Cc1nn(C)c2sc(C(=O)Oc3ccccc3)cc12,test_scaffolds
COCCn1nc(C(=O)N2CC(C)CC(C)C2)ccc1=O,test_scaffolds
Cc1nc(C)c(C(=O)NCCCN2CCOCC2)s1,test_scaffolds
CC(=O)NCCNC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
NC(=O)C1CCCN(C(=O)CCCn2cnc3ccccc3c2=O)C1,test_scaffolds
CC(C)=CC1C(C(=O)N2CCCC(C(N)=O)C2)C1(C)C,test_scaffolds
Nc1ccc(NC(=O)NC2CC2)cc1C(F)(F)F,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)C2CC3CCC2C3)CC1,test_scaffolds
CCOc1ccc(NC(=O)NC2CC2)cc1CO,test_scaffolds
O=C(Nc1ncc(C#CCCO)s1)NC1CC1,test_scaffolds
Cc1ccoc1C(=O)N1CCC(C(=O)N(C)C)CC1,test_scaffolds
O=C(Nc1ccc(C#CCCO)cc1F)NC1CC1,test_scaffolds
Cc1ccc(C#CCCO)cc1NC(=O)NC1CC1,test_scaffolds
Cc1ccc(NC(=O)NC2CC2)cc1S(N)(=O)=O,test_scaffolds
Cc1cc(S(N)(=O)=O)cc(NC(=O)NC2CC2)c1C,test_scaffolds
NS(=O)(=O)c1cc(F)cc(NC(=O)NC2CC2)c1,test_scaffolds
COCCCOc1ccccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
Cc1nc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)c1CC(C)C,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)N(CC)C2CC2)cc1Cl,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)NCC2CCCO2)cc1Cl,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1Cl,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)NCc2nc(C)c(C)o2)cc1,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
Cn1cc(Cl)cc1C(=O)N1CCN(Cc2ccco2)CC1,test_scaffolds
Cc1ccc(-c2ccsc2C(=O)N2CCN(CC(N)=O)CC2)cc1,test_scaffolds
O=C(c1cnc2sccn2c1=O)N1CCN(CC(F)(F)F)CC1,test_scaffolds
CC(C)=CC1C(C(=O)N2CCC(NS(C)(=O)=O)CC2)C1(C)C,test_scaffolds
CCc1cc(C(=O)N2CCOC(C)C2)sc1C,test_scaffolds
CC1CN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CCO1,test_scaffolds
N#Cc1cccc(C(=O)N2CCN(Cc3cccnc3)CC2)c1,test_scaffolds
O=C(c1ccccc1Cl)N1CCN(Cc2cccnc2)CC1,test_scaffolds
CC(C)(C)c1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1,test_scaffolds
O=C(c1cccc(C(F)(F)F)c1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
O=C(c1cccc(OC(F)F)c1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
Cc1ccc(C)c(C(=O)N2CCN(Cc3cccnc3)CC2)c1,test_scaffolds
Cc1cc(C)cc(C(=O)N2CCN(Cc3cccnc3)CC2)c1,test_scaffolds
CCOc1ccccc1C(=O)N1CCN(Cc2cccnc2)CC1,test_scaffolds
Cc1cccc(C(=O)N2CCN(Cc3cccnc3)CC2)c1C,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N1CCN(Cc2cccnc2)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)c(C)c1,test_scaffolds
COc1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1,test_scaffolds
COc1ccc(OC)c(C(=O)N2CCN(Cc3cccnc3)CC2)c1,test_scaffolds
O=C(c1cc(Cl)ccc1F)N1CCN(Cc2cccnc2)CC1,test_scaffolds
O=C(c1ccc(F)cc1F)N1CCN(Cc2cccnc2)CC1,test_scaffolds
O=C(Nc1cccc(Cl)c1Oc1cccnc1)N1CCCC1,test_scaffolds
N#CCSc1nnc(N2CCCC2)n1CC1CCCO1,test_scaffolds
Cc1c(NC(=O)NCc2ccco2)cccc1C(=O)N1CCOCC1,test_scaffolds
CCOc1c(Cl)cccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
CCOc1c(Cl)cccc1NC(=O)NC(C)C1CCCO1,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2N2CCCC2=O)[nH]n1,test_scaffolds
NC(=O)CSc1ccccc1NC(=O)CCn1cncn1,test_scaffolds
Cc1csc(CNS(=O)(=O)c2ccc3c(c2)CCCC3)n1,test_scaffolds
Cn1c(SCCC(=O)Nc2ccccc2F)nnc1-c1ccco1,test_scaffolds
Cn1c(SCc2cn3cccnc3n2)nnc1-c1ccco1,test_scaffolds
C=CCNC(=O)Nc1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
CN(C(=O)c1ccc(-c2cnco2)cc1)C1CCc2ccccc21,test_scaffolds
CCOC(=O)N(C)c1ccc(NC(=O)NCc2nc(C)c(C)o2)cc1,test_scaffolds
CCOC(=O)N(C)c1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
COc1ccccc1C1(CNC(=O)NCC(C)CO)CCCC1,test_scaffolds
O=C(Cc1ccc2ccccc2c1)Nc1cc(C(F)(F)F)c[nH]c1=O,test_scaffolds
O=C(NCCCOCc1ccco1)c1c(F)cccc1Cl,test_scaffolds
O=C(Cc1ccc2ccccc2c1)NCCc1nnc2n1CCCCC2,test_scaffolds
CC(C)(C)C1CCC(C(=O)NCc2nnc3n2CCC3)CC1,test_scaffolds
CC(CO)CNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CC(NC(=O)c1cccs1)c1nnc2n1CCCCC2,test_scaffolds
CC(CO)CNC(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CCN(C(=O)Nc1cc(C#N)ccc1OC(C)C)C1CC1,test_scaffolds
CC(C)Oc1ccc(C#N)cc1NC(=O)NCC1CCCO1,test_scaffolds
Cc1nc(CNC(=O)Nc2cc(C#N)ccc2OC(C)C)oc1C,test_scaffolds
CC(C)CC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
CC(C)Oc1ccc(C#N)cc1NC(=O)Nc1cnn(C)c1,test_scaffolds
CCCC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
CC(Cc1ccccc1F)NC(=O)NCCN1CCOCC1,test_scaffolds
O=C(NCCN1CCOCC1)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
COCCNC(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
O=C(NCCc1c(Cl)cccc1Cl)NCCN1CCOCC1,test_scaffolds
COCCNC(=O)NCC1(c2ccccc2OC)CCCC1,test_scaffolds
O=C(CNC(=O)NCCN1CCOCC1)Nc1ccc(Cl)cc1,test_scaffolds
CC(=O)NCCNC(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(NC(=O)NC3CC3)cc2)[nH]n1,test_scaffolds
Cc1occc1C(=O)N(Cc1c(F)cccc1Cl)C1CC1,test_scaffolds
O=C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CCN1,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)N1CCNC(=O)CC1,test_scaffolds
Cc1ccc(-c2ccsc2C(=O)N2CCNC(=O)CC2)cc1,test_scaffolds
CC(C)NC(=O)Nc1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)[nH]n1,test_scaffolds
CC(C)CCNC(=O)c1cc(-c2ccco2)nc2c(C(N)=O)ncn12,test_scaffolds
O=C(Cc1ccccc1)NCCC(=O)Oc1ccccc1F,test_scaffolds
Cc1ccccc1OC(=O)CCNC(=O)Cc1ccccc1,test_scaffolds
N#Cc1ccc(OC(=O)CCNC(=O)Cc2ccccc2)cc1,test_scaffolds
O=C(Cc1ccccc1)NCCC(=O)Oc1cccc(F)c1,test_scaffolds
Cc1ccc(C)c(OC(=O)CCNC(=O)Cc2ccccc2)c1,test_scaffolds
Cc1ccc(OC(=O)CCNC(=O)Cc2ccccc2)cc1C,test_scaffolds
Cc1cc(C)cc(OC(=O)CCNC(=O)Cc2ccccc2)c1,test_scaffolds
CCCNC(=O)C1CCN(C(=O)NCC(C)Cn2cccn2)CC1,test_scaffolds
CC(CNC(=O)N(C)Cc1nc2ccccc2s1)Cn1cccn1,test_scaffolds
Cc1noc(C)c1CCC(=O)NC(C)Cc1c(F)cccc1F,test_scaffolds
CC(CNC(=O)N1CCCCC1C)Cn1cccn1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)NCC(C)Cn2cccn2)C1,test_scaffolds
CC1CCN(C(=O)NCC(C)Cn2cccn2)CC1,test_scaffolds
CC1CCCN(C(=O)NCC(C)Cn2cccn2)C1,test_scaffolds
CC1CC(C)CN(C(=O)NCC(C)Cn2cccn2)C1,test_scaffolds
CCOC(=O)C1CCN(C(=O)NCC(C)Cn2cccn2)CC1,test_scaffolds
CC(Cc1c(F)cccc1F)NC(=O)Cn1ccccc1=O,test_scaffolds
CC(CNC(=O)N1CCC(C(=O)N(C)C(C)C)CC1)Cn1cccn1,test_scaffolds
CCOc1ccccc1CNC(=O)NCc1nc(C)c(C)o1,test_scaffolds
Cc1cccc(OC(=O)CCNC(=O)Cc2ccccc2)c1C,test_scaffolds
COC(=O)Cc1ccc(OC(=O)c2cc3c(C)nn(C)c3s2)cc1,test_scaffolds
Nc1cc(-c2ccco2)nn1C1CCCCCC1O,test_scaffolds
CCOc1ccccc1CNC(=O)N(C)Cc1ccc(OC)c(O)c1,test_scaffolds
CCOc1ccccc1CNC(=O)NCc1ccc(C(N)=O)cc1,test_scaffolds
CCOc1ccccc1CNC(=O)NCc1ccc(F)c(C)c1,test_scaffolds
O=C(c1cc(-c2ccccc2)no1)N1CCC(N2CCNC2=O)CC1,test_scaffolds
CCOc1ccccc1CNC(=O)N(C)Cc1cccc(C#N)c1,test_scaffolds
CCOc1ccccc1CNC(=O)NCc1cccc(C#N)c1,test_scaffolds
CCOc1ccccc1CNC(=O)NCc1cccc(C(=O)NC)c1,test_scaffolds
CCOc1ccccc1CNC(=O)NCc1cccc(C)c1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)NCCc2ccccn2)c1,test_scaffolds
COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccccc1,test_scaffolds
CCOc1ccccc1-c1c(C(=O)OC)c(C)nc(C)c1C(=O)OC,test_scaffolds
CCOc1ccc(-c2c(C(=O)OC)c(C)nc(C)c2C(=O)OC)cc1,test_scaffolds
COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1cccc(F)c1,test_scaffolds
CCOc1cccc(-c2c(C(=O)OC)c(C)nc(C)c2C(=O)OC)c1,test_scaffolds
COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1cccc(Cl)c1,test_scaffolds
CC(C(=O)NCC1CCCO1)N1CCN(c2nccs2)CC1,test_scaffolds
CC(Cc1ccccc1F)NC(=O)NCCCN1CCCCCC1=O,test_scaffolds
CC(Cc1ccccc1F)NC(=O)NCC(C)(C)N1CCOCC1,test_scaffolds
CC(Cc1ccccc1F)NC(=O)NCC(C)N1CCOCC1,test_scaffolds
C=CCc1ccccc1OCC(=O)Nc1nnc(C)s1,test_scaffolds
C=CCc1ccccc1OCC(=O)Nc1nnc(CC)s1,test_scaffolds
CC(C)(C)c1csc(N2C3CCC2CC(=O)C3)n1,test_scaffolds
O=C(NCc1ccnc(-n2ccnc2)c1)c1ccc[nH]c1=O,test_scaffolds
O=C(NCc1ccnc(-n2ccnc2)c1)C12CC3CC(CC(C3)C1)C2,test_scaffolds
Nc1nc(CN2CCN(c3nccs3)CC2)nc2ccccc12,test_scaffolds
CC(C(=O)N(C)CC(=O)NCC1CCCO1)n1cccn1,test_scaffolds
CCNC(=O)C(C)NC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
Cc1cc(C)n2cc(CSc3nnnn3Cc3ccco3)nc2n1,test_scaffolds
CN(CCCCNC(=O)N1CCC2(CC1)OCCO2)c1ccccc1,test_scaffolds
O=C(CNC(=O)NCCc1ccccn1)Nc1ccc(Cl)cc1,test_scaffolds
CN(CCc1ccccn1)C(=O)NCC(=O)Nc1ccc(Cl)cc1,test_scaffolds
O=C(CNC(=O)Nc1ccccn1)Nc1ccc(Cl)cc1,test_scaffolds
Cn1nccc1CNC(=O)NCC(=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1ccc2nc(Cn3nc(-c4ccccc4)ccc3=O)cc(=O)n2c1,test_scaffolds
O=C(Cn1nnnc1C1CCCC1)N1CCc2ccccc2C1,test_scaffolds
Cc1noc(C2CCCN(C(=O)Cc3c(C)noc3C)C2)n1,test_scaffolds
COc1ccccc1CC(=O)N1CCC(c2nc(C)no2)CC1,test_scaffolds
Cc1noc(C2CCN(C(=O)C3CCC(C(C)(C)C)CC3)CC2)n1,test_scaffolds
COc1ccc(CC(=O)N2CCC(c3nc(C)no3)CC2)cc1F,test_scaffolds
O=C(NCc1ccccn1)N1CCCC1c1ccccc1,test_scaffolds
CC(=O)c1nc2ccccc2n1C(=O)CN1CCCCC1,test_scaffolds
CC(=O)c1nc2ccccc2n1C(=O)C(C)N1CCCCC1,test_scaffolds
CC(C(=O)n1c(COc2ccccc2)nc2ccccc21)N(C)C,test_scaffolds
Cc1nc(N2CCN(Cc3ccccc3)CC2)[nH]c(=O)c1CCO,test_scaffolds
CC1=C(C(=O)N2CCN(C)CC2)C(c2cccs2)n2ncnc2N1,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
O=C(Nc1ccccc1-c1ccccc1)c1ccnc(-n2cncn2)c1,test_scaffolds
CCCC(NC(=O)c1ccnc(-n2cncn2)c1)c1ccccc1,test_scaffolds
Cc1ccc(OCCN(C)C(=O)c2ccnc(-n3cncn3)c2)cc1,test_scaffolds
CN(CCOc1ccccc1F)C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
Cc1cc(CNC(=O)c2ccnc(-n3cncn3)c2)ccc1F,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCCO2)c1ccnc(-n2cncn2)c1,test_scaffolds
N#Cc1ccc(CNC(=O)c2ccnc(-n3cncn3)c2)cc1,test_scaffolds
CC(C)c1ccc2c(c1)CCCN2C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
COCc1cccc(CNC(=O)c2ccnc(-n3cncn3)c2)c1,test_scaffolds
CCc1nnsc1C(=O)N1CCCC(c2nc(C)no2)C1,test_scaffolds
Cc1noc(C2CCN(C(=O)Cc3c(C)nn(C)c3C)CC2)n1,test_scaffolds
Cc1n[nH]c(C(=O)N2CCCCCC2)c1Br,test_scaffolds
O=C(NCCc1ccc2c(c1)OCO2)c1ccnc(-n2cncn2)c1,test_scaffolds
Cc1ccccc1OCCN(C)C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccnc(-n3cncn3)c2)cc1,test_scaffolds
CC(c1ccc(Cl)cc1)N(C)C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
O=C(NCCOc1ccccc1)c1ccnc(-n2cncn2)c1,test_scaffolds
CC(=O)N1CCC(NC(=O)NC2CCN(c3ccccc3)CC2)CC1,test_scaffolds
O=C(NC1CCN(c2ccccc2)CC1)N1CCC1,test_scaffolds
C=CCNC(=O)NCC1(c2ccccc2OC)CCCC1,test_scaffolds
COc1ccccc1C1(CNC(=O)NCCNC(C)=O)CCCC1,test_scaffolds
COc1ccccc1C1(CNC(=O)NCCO)CCCC1,test_scaffolds
CC1CCCC(Sc2cc3c(cc2N)CC(=O)N3)C1,test_scaffolds
CC1CCCC(Sc2ccc3c(c2)NC(=O)C3N)C1,test_scaffolds
NC(=O)C(NC(=O)c1cc(Cl)c[nH]1)c1ccccc1,test_scaffolds
CCc1nc(-c2cc3ccccc3cc2N)n(C)n1,test_scaffolds
Cn1nc(-c2cccs2)nc1CNc1ccccc1,test_scaffolds
CCCN1C(=O)c2ccc(Cl)cc2NC1c1cccnc1,test_scaffolds
C#CCN1C(=O)c2ccccc2NC1c1ccc(C)s1,test_scaffolds
C#CCN1C(=O)c2ccccc2NC1c1cccnc1,test_scaffolds
NC(=O)C(NC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccccc1,test_scaffolds
C=CCOc1ccc(CN(C)C(=O)c2ccnc(-n3cncn3)c2)cc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2ccnc(-n3cncn3)c2)CC1,test_scaffolds
Cc1n[nH]c(C(=O)N2CCCC(C(F)(F)F)C2)c1Br,test_scaffolds
O=C(NCCOc1ccc(F)cc1)c1ccnc(-n2cncn2)c1,test_scaffolds
O=C(c1ccnc(-n2cncn2)c1)N1CCCC(C(F)(F)F)C1,test_scaffolds
O=C(c1ccnc(-n2cncn2)c1)N1CCCC1c1ccsc1,test_scaffolds
CCC(C)c1ccccc1OCC(=O)N1CCCC(C(N)=O)C1,test_scaffolds
Cc1csc(CNC(=O)c2ccc(N3CCNC3=O)cc2)n1,test_scaffolds
Cn1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cn1,test_scaffolds
Cc1occc1C(=O)OC(C)c1nc2ccccc2n1C(F)F,test_scaffolds
Cc1cc(NC(=O)CCn2cnc3c(cnn3C)c2=O)no1,test_scaffolds
Cc1ccc(O)c(C(=O)N2CCN(Cc3cccnc3)CC2)c1,test_scaffolds
CN(C(=O)C1CCN(c2ccc(C#N)cn2)CC1)C1CCCCCC1,test_scaffolds
O=C(c1ccc(-n2cccn2)cc1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
O=C(C1CC1c1ccc(F)cc1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
CC(=O)NC(CC(=O)N(C)C1CCCCCC1)c1cccs1,test_scaffolds
O=C(Cc1ccc2c(c1)CCO2)N1CCN(Cc2cccnc2)CC1,test_scaffolds
N#CC(C(=O)c1cccc(-n2cnnn2)c1)c1nnc2n1CCCCC2,test_scaffolds
Cn1cnnc1Sc1ccc(NC(=O)CC2CC3CCC2C3)cc1,test_scaffolds
CC(=O)NC(C(=O)Nc1ccc(Sc2nncn2C)cc1)C(C)C,test_scaffolds
Cn1cnnc1Sc1ccc(NC(=O)CNC(=O)C(C)(C)C)cc1,test_scaffolds
N#CC(C(=O)C1(c2ccccc2)CCC1)c1nc2ccccc2o1,test_scaffolds
COCCCC(=O)C(C#N)c1nc2ccccc2o1,test_scaffolds
CCOc1cc(Cl)c2c(c1OCC)C(=O)CCC2,test_scaffolds
CCn1ccnc1COc1cccc(Br)c1,test_scaffolds
CCn1ccnc1COc1ccc(F)cc1Br,test_scaffolds
CCn1ccnc1COc1ccc(Br)cc1CO,test_scaffolds
CCC(O)c1ccccc1OCc1nccn1CC,test_scaffolds
CCC(O)c1ccc(OCc2nccn2CC)cc1,test_scaffolds
CCn1ccnc1COc1c(Br)cccc1CO,test_scaffolds
Cc1c(C#N)c(NC(=O)Cn2cnnc2C#N)n(Cc2ccco2)c1C,test_scaffolds
Cn1cc(-c2nc3scc(-c4cccs4)c3c(=O)[nH]2)cn1,test_scaffolds
Cc1ccc(-c2csc3nc(-c4cnn(C)c4)[nH]c(=O)c23)s1,test_scaffolds
CCc1c(C)sc2nc(-c3ccc4c(c3)CC(=O)N4)[nH]c(=O)c12,test_scaffolds
O=C(CCNC(=O)N1CCN(c2ncccn2)CC1)NC1CCCC1,test_scaffolds
C=CCOC(=O)c1sc2nc(-c3cnccn3)[nH]c(=O)c2c1C,test_scaffolds
C=CCOC(=O)c1sc2nc(-c3ncccn3)[nH]c(=O)c2c1C,test_scaffolds
CCC(C)Cc1c(C)sc2nc(-c3ncccn3)[nH]c(=O)c12,test_scaffolds
COC(=O)c1sc2nc(-c3cnccn3)[nH]c(=O)c2c1C,test_scaffolds
CC1COCCN1C(=O)NCCC(=O)NC1CCCC1,test_scaffolds
Cn1cc(CCNC(=O)NCCC(=O)NC2CCCC2)cn1,test_scaffolds
O=c1[nH]c(-c2ccsc2)nc2ccc(Br)cc12,test_scaffolds
CCc1n[nH]c(SC(C(=O)Nc2cc(C)on2)c2ccccc2)n1,test_scaffolds
CCN(C(=O)NCCc1cc(OC)ccc1OC)C1CC1,test_scaffolds
Cc1cccc(C(=O)NC(C)C(=O)Nc2nc(C3CC3)cs2)c1,test_scaffolds
CCNC(=O)COc1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
Clc1cc(NCc2cnccn2)c2ncccc2c1,test_scaffolds
c1ccc(-n2ccnn2)c(NCc2cnccn2)c1,test_scaffolds
c1cnc(CNc2ccc(-n3nccn3)cc2)cn1,test_scaffolds
O=C(C1CCCOC1)N(CCO)C1CCCCC1,test_scaffolds
CCOC(=O)CN(C(=O)C1CCCOC1)C1CC1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2cc3ccccc3c(=O)[nH]2)c1,test_scaffolds
c1cnn(-c2ccc(NCc3cncs3)cn2)c1,test_scaffolds
c1cnc(N2CCCC(NCc3cncs3)C2)nc1,test_scaffolds
c1cc(NCc2cncs2)cc(-n2cccn2)c1,test_scaffolds
Cc1nccn1-c1ccc(NCc2cncs2)cn1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccc(O)c(Cl)c2)cc1,test_scaffolds
Cc1cccc(OC(C)C(=O)N2CCc3sccc3C2)c1,test_scaffolds
CCc1ccccc1OCC(=O)N1CCc2sccc2C1,test_scaffolds
Cc1ccc(OCC(=O)N2CCc3sccc3C2)cc1C,test_scaffolds
Cc1ccc(C)c(OCC(=O)N2CCc3sccc3C2)c1,test_scaffolds
COc1cc(C(=O)N2CCCC2c2ccccc2)ccc1OC(F)F,test_scaffolds
CC(=O)NCc1ccc(C(=O)N2CCCC2c2ccccc2)cc1,test_scaffolds
CCN(CC)C(=O)Cc1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
CCCC(=O)NCC(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
CC1CC1c1ccc(CN(C(=O)c2c[nH]c(=O)c(Cl)c2)C2CC2)o1,test_scaffolds
CCN(CC(=O)N(C)C)C(=O)c1sc(-c2ccccc2)cc1OC,test_scaffolds
Cc1cc(C(=O)NCc2ccc(OCC(F)(F)F)nc2)[nH]n1,test_scaffolds
O=C(NCc1ccc(N2CCCCC2=O)cc1)NCC1CC1,test_scaffolds
CCCN(CC1CC1)C(=O)NCc1ccc(N2CCCCC2=O)cc1,test_scaffolds
O=C(NCc1ccc(N2CCCCC2=O)cc1)Nc1ccccn1,test_scaffolds
CC(Sc1nc(CCC2CCCC2)n[nH]1)C(=O)Nc1ncccn1,test_scaffolds
Cc1nccn1-c1ncccc1NCc1cncs1,test_scaffolds
c1ccc2sc(CNCc3ccncn3)nc2c1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2OC)cc1O,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(OC(F)F)cc2)cc1O,test_scaffolds
COc1ccc(CNC(=O)Cc2c(C)nn(CC(C)C)c2C)cc1O,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(Cl)c(Cl)c2)cc1O,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(F)cc2)cc1O,test_scaffolds
COc1ccc(CNC(=O)Cc2c(Cl)cccc2Cl)cc1O,test_scaffolds
COc1ccc(CNC(=O)c2ccn(-c3ccccc3)n2)cc1O,test_scaffolds
COc1ccc(CNC(=O)c2cccc(N3CCNC3=O)c2)cc1O,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCNC(=O)CC2)s1,test_scaffolds
Cn1cc(CCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cn1,test_scaffolds
Cc1ccc(C)c(NC(=O)CN(C)C(=O)CCc2cnn(C)c2)c1,test_scaffolds
O=C1CC(C(=O)OCCc2ccccc2)c2ccccc2N1,test_scaffolds
Cn1cc(CCC(=O)N2CCN(c3ncccn3)CC2)cn1,test_scaffolds
O=C1CC(C(=O)OC2CCCCCC2)c2ccccc2N1,test_scaffolds
Cn1c(=O)n(CC(=O)OCc2ccc3c(c2)OCO3)c2ccccc21,test_scaffolds
CCN1C(=O)c2ccc(C(=O)N3CCCCC3)cc2S1(=O)=O,test_scaffolds
COc1ccc(COC(=O)Cn2c(=O)n(C)c3ccccc32)cc1,test_scaffolds
Cn1c(=O)n(CC(=O)OCc2ccccn2)c2ccccc21,test_scaffolds
Cn1c(=O)n(CC(=O)OCCN2CCCC2=O)c2ccccc21,test_scaffolds
CCN1C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2S1(=O)=O,test_scaffolds
CCN1C(=O)c2ccc(C(=O)N3CCCC(C)C3)cc2S1(=O)=O,test_scaffolds
CC(NC(=O)N1CCC(C(N)=O)CC1)c1ccc2c(c1)CCC2,test_scaffolds
Cn1cc(CNC(=O)NCCOc2cccc3ccccc23)cn1,test_scaffolds
Cn1cc(CNC(=O)N2CCCC2C2CCCC2)cn1,test_scaffolds
CC(C)C(CNC(=O)NCc1cnn(C)c1)Nc1ccccc1,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)NCc1cnn(C)c1)CC2,test_scaffolds
CC(NC(=O)NCc1cnn(C)c1)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CC(=O)NCCNC(=O)Cc1cccc2cccnc12,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)CCn2cncn2)c1,test_scaffolds
CC(C)C(NC(=O)NCc1cnn(C)c1)c1ccc2c(c1)OCCO2,test_scaffolds
Cn1cc(CNC(=O)NCc2ccccc2CN2CCOCC2)cn1,test_scaffolds
CC(NC(=O)NCc1cnn(C)c1)c1ccc2ccccc2c1,test_scaffolds
CN(CCNC(=O)NCc1cnn(C)c1)c1ccccc1,test_scaffolds
O=C1CC(C(=O)NCCC(=O)N2CCCC2)c2ccccc2N1,test_scaffolds
CN(CC12CC3CC(CC(C3)C1)C2)C(=O)NCc1cnn(C)c1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)CCn2cncn2)c1,test_scaffolds
Cn1cc(CNC(=O)NCCc2ccc3ccccc3c2)cn1,test_scaffolds
CC(C)CNC(=O)c1ccccc1NC(=O)CCn1cncn1,test_scaffolds
CCOc1cccc(C(=O)Oc2cccc(C(=O)NC)c2)c1,test_scaffolds
CCOc1cccc(C(=O)Oc2cccc(C(N)=O)c2)c1,test_scaffolds
O=C(CCn1cncn1)N1CCN(Cc2ccccn2)CC1,test_scaffolds
Cn1cc(CCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cn1,test_scaffolds
CCN1C(=O)c2ccc(C(=O)N3CCCCC3C)cc2S1(=O)=O,test_scaffolds
COC(=O)CCNC(=O)c1cccnc1SC1CCCC1,test_scaffolds
CN(C)C(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CC(=O)NCCNC(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
O=C(Cc1cccc2cccnc12)Nc1ccc(N2CCOCC2)nc1,test_scaffolds
CCC(CC)NC(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
CCCC(=O)N1CCCC(C(=O)N(C)Cc2ccc(OC)cc2)C1,test_scaffolds
Cn1cc(CCC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cn1,test_scaffolds
CCCC(=O)N1CCCC(C(=O)Nc2cc(C)ccn2)C1,test_scaffolds
CCCC(=O)N1CCCC(C(=O)Nc2ncccc2C)C1,test_scaffolds
CCOc1cccc(C(=O)NC2CCOc3ccccc32)c1,test_scaffolds
O=C(CNC(=O)c1cccc(NC(=O)NC2CC2)c1)NC1CC1,test_scaffolds
CC(NC(=O)c1cccnc1SC1CCCC1)C(N)=O,test_scaffolds
CCCC(C)N1CC(C(=O)N2CCNC(=O)C2)CC1=O,test_scaffolds
CC1CCCC(NC(=O)c2cccc(NC(=O)NC3CC3)c2)C1C,test_scaffolds
CCOc1cccc(C(=O)NCCn2c(C)nc3ccccc32)c1,test_scaffolds
CC(NC1CCCCC1C#N)c1ccc(C#N)cc1,test_scaffolds
O=S(=O)(c1ccc(F)cc1)N(Cc1ccco1)C1CCCC1,test_scaffolds
CN(CCCNc1cn[nH]c(=O)c1Cl)c1ccccc1F,test_scaffolds
Cc1cc(NCc2cccc(NC(=O)c3ccncc3)c2)nc(C)n1,test_scaffolds
Cc1cccc(C2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)c1,test_scaffolds
Cc1noc2nc(-c3ccco3)cc(C(=O)OC3CCCC3)c12,test_scaffolds
Cc1cc(C(=O)OCCN2CCCC2=O)c2c(C)noc2n1,test_scaffolds
COc1cccc(OCC(=O)N2CCc3sccc3C2)c1,test_scaffolds
O=C(NCC(F)(F)F)c1cccnc1SC1CCCC1,test_scaffolds
Cn1cc(CCC(=O)N2CCCN(S(C)(=O)=O)CC2)cn1,test_scaffolds
Cc1ccc(-n2nnc(C(=O)N=c3[nH]c4ccccc4[nH]3)c2C)cc1,test_scaffolds
COCCNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
O=C(NCc1ccccn1)c1cc(Cl)cc2cccnc12,test_scaffolds
CCNC(=O)c1ccccc1SCc1occc1C(=O)OC,test_scaffolds
Cn1cc(CNc2ccccc2N2CCCC2)nn1,test_scaffolds
CC(NCc1cn(C)nn1)c1nnc2ccccn12,test_scaffolds
Cc1cnn(CC(=O)Nc2ccccc2-c2ccccc2)c1,test_scaffolds
COc1ccc(-c2csc(NC(=O)C(C)OC)n2)cc1OC,test_scaffolds
COC(=O)NCC(=O)Nc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
COC(=O)NCC(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1,test_scaffolds
CS(=O)(=O)N1CCC(C(=O)NCCCOC2CCCCC2)CC1,test_scaffolds
O=C(OCc1nc2ccccc2[nH]1)c1ccn(-c2ccc(F)cc2)n1,test_scaffolds
CC(C)(C)n1nc(C(=O)OCc2nc3ccccc3[nH]2)cc1C1CC1,test_scaffolds
O=C(c1cccc(Cn2nnc(-c3ccccc3)n2)c1)N1CCCCC1,test_scaffolds
COC(=O)c1ccc(=O)n(Cc2cc(-c3ccccc3)on2)c1,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
CCC1CCCN1c1nc2c(s1)C(O)CCC2,test_scaffolds
CC1CCCCN1c1nc2c(s1)C(O)CC(C)(C)C2,test_scaffolds
CC1CCCN(c2nc3c(s2)C(O)CC(C)(C)C3)C1,test_scaffolds
CC1(C)Cc2nc(N3CCNC(=O)C3)sc2C(O)C1,test_scaffolds
CCC1CCCN(c2nc3c(s2)C(O)CCC3)C1,test_scaffolds
Cn1c(SCc2cccc(C(=O)NCc3ccco3)c2)n[nH]c1=O,test_scaffolds
CC(C)Oc1ccccc1Cn1cnc2c(cnn2C)c1=O,test_scaffolds
O=C(CCOc1ccccc1Br)NCc1cccs1,test_scaffolds
CC(=O)N(c1ccc(C)cc1)c1nc(Cn2cnc(C#N)n2)cs1,test_scaffolds
COc1ccc(OC)c(-c2csc(NC(=O)C(C)OC)n2)c1,test_scaffolds
CC(C)NC(=O)CN(C)c1nc2c(cc1C#N)CCCC2,test_scaffolds
CC(c1ccccc1)N(C)C(=O)NCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
CC(NC(=O)N1CCC(C(N)=O)CC1)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CCN(CC(=O)NC(C)C)C(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
COC(C)C(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,test_scaffolds
COC(=O)NCC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,test_scaffolds
Cn1cc(CCC(=O)Nc2cc(Cl)ccc2N2CCCCC2)cn1,test_scaffolds
Cc1ccccc1CN(C)C(=O)c1sc(-c2ncccn2)nc1C,test_scaffolds
CCCc1ccc(-c2nc(NC(=O)CNC(=O)OC)sc2C)cc1,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)N(C)Cc1ccccc1F,test_scaffolds
CC(O)c1cnc(N2CCOC3CCCC32)s1,test_scaffolds
CC(O)c1cnc(N(Cc2ccsc2)C2CC2)s1,test_scaffolds
CCC1CCN(c2nc3c(s2)C(O)CCC3)CC1,test_scaffolds
CCOC1CCCN(c2nc3c(s2)C(O)CCC3)C1,test_scaffolds
CNc1ccc(-c2ccc3ccccc3c2O)nn1,test_scaffolds
Nc1ccccc1OCCOc1cc(F)cc(F)c1,test_scaffolds
Cc1nn(C)c(Oc2cc(F)cc(F)c2)c1CO,test_scaffolds
Cc1nccc(NCc2cccnc2OC(C)C)n1,test_scaffolds
Cc1nccc(Sc2nc3ccc(N)cc3o2)n1,test_scaffolds
CN1CCN(C(=O)NCc2ccco2)C(c2ccccc2)C1,test_scaffolds
CCN(Cc1ccc(OC)c(OC)c1)C(=O)NCc1ccccc1,test_scaffolds
CC(C)C(NC(=O)N1CCNC(=O)C1)c1ccccc1,test_scaffolds
O=C(CNC(=O)NCC1(c2ccccc2)CC1)NC1CC1,test_scaffolds
c1ccc2ccc(CN3CCN(c4ncccn4)CC3)c-2cc1,test_scaffolds
CNc1snnc1Cn1cc(-c2ccccc2)cn1,test_scaffolds
CC(CCc1ccccc1)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
CCCS(=O)(=O)N1CCN(C(C)CCc2ccccc2)CC1,test_scaffolds
CC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(F)C1OC(C)=O,test_scaffolds
Cc1cc(C(F)(F)F)nn1C(C)C(=O)N1CCN2CCCC2C1,test_scaffolds
CCOC(=O)C1CCN(Cc2cnnn2-c2nonc2N)CC1,test_scaffolds
CCCNC(=O)CN(C)C(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
COc1ccc(C(NC(=O)N2CCNC(=O)C2)C(C)C)cc1,test_scaffolds
COc1ccc(C(NC(=O)N2CCNC(=O)C2)C2CC2)cc1,test_scaffolds
O=C1CN(C(=O)NC(c2ccccc2)C2CC2)CCN1,test_scaffolds
CC1CC(Sc2nnc(N3CCCCC3)n2C2CC2)C(=O)O1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2ccccc2F)c1,test_scaffolds
COc1ccc(Br)cc1CN1CCN(CC(N)=O)CC1,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(CC(N)=O)CC1,test_scaffolds
CCN(C(=O)C(C)N1CCN(CC(N)=O)CC1)c1ccccc1,test_scaffolds
CCOc1ccccc1NC(=O)C(C)N1CCN(CC(N)=O)CC1,test_scaffolds
NC(=O)CN1CCN(Cc2ccc(F)cc2Br)CC1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1cccnc1)C(C)C,test_scaffolds
CN(CCCNS(=O)(=O)c1cccnc1)c1ccccc1F,test_scaffolds
CC(Nc1cnc2ccccc2n1)C(=O)NCc1ccccc1,test_scaffolds
CC(Nc1ccc2nnnn2n1)C(=O)NCc1ccccc1,test_scaffolds
NC(=O)c1cnc(N2CCN(Cc3cscn3)CC2)c(Cl)c1,test_scaffolds
CCCc1nc(CN2Cc3ccccc3CC2C(N)=O)no1,test_scaffolds
COc1ccc(CN2COc3ccc(OC)cc3C2)cc1,test_scaffolds
COc1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1OC,test_scaffolds
O=C(c1ccncc1)N1CCN(Cc2ccco2)CC1,test_scaffolds
CCN(CC)S(=O)(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
O=C(c1ccccc1)N1CCCC1c1ccccc1,test_scaffolds
O=C(c1cccc(OC(F)F)c1)N1CCCC1c1ccccc1,test_scaffolds
CC(C)CSc1nnc(N2CCCC2)n1CC1CCCO1,test_scaffolds
CCc1nc(N(C)Cc2ccsc2)sc1CO,test_scaffolds
CCc1nc(N(Cc2ccsc2)C2CC2)sc1CO,test_scaffolds
COC(C)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
COC(=O)NCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
COC(=O)NCC(=O)N1CCN(Cc2ccccc2C)CC1,test_scaffolds
C#CCNC(=O)c1ccccc1SCc1occc1C(=O)OC,test_scaffolds
CCc1ccccc1NC(=O)CN1CCN(C(=O)C(C)OC)CC1,test_scaffolds
N#CCC(NCCc1cccnc1)c1ccccc1,test_scaffolds
CC(=O)N1CCN(C(CC#N)c2ccccc2)CC1,test_scaffolds
CN(CC(=O)NC1CC1)C(=O)CN(C)c1cccc2ccccc12,test_scaffolds
N#CCC(c1ccccc1)N1CCOC2CCCC21,test_scaffolds
CN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1ccc(F)c(F)c1,test_scaffolds
CN(CCc1ccc(F)cc1)Cc1nc(N)nc(N(C)C)n1,test_scaffolds
CN(CCc1ccc(F)cc1)Cc1nc(N)c2ccccc2n1,test_scaffolds
c1ccc2c(c1)CNC(c1ccc3c(c1)OCO3)c1cccn1-2,test_scaffolds
CC(=O)c1ccc(N2CCN(Cc3ccoc3)CC2)cc1,test_scaffolds
O=C(Nc1ccccc1)NC1CCN(C2CCOC2=O)CC1,test_scaffolds
Cn1cc(CCC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cn1,test_scaffolds
CCSc1nc(CC(=O)NCc2sc(C)nc2CC)cs1,test_scaffolds
COc1ccc(-c2csc(NC(=O)C(C)OC)n2)cc1F,test_scaffolds
Cc1cc(C)n(CCC(=O)NCCn2nnc3ccccc32)c(=O)n1,test_scaffolds
Cc1cc(C)n(CCC(=O)NC2CC3CC(C2C)C3(C)C)c(=O)n1,test_scaffolds
CCC(CO)N(Cc1cccnc1)Cc1nccn1C,test_scaffolds
C1=CC2CC1CC2c1nc2cc(-n3cnnn3)ccc2[nH]1,test_scaffolds
Cc1cc(C)c(CN2CCN(C(=O)C(C)(C)C)CC2)c(C)c1CO,test_scaffolds
CC(C)CN(Cc1ccccn1)C(=O)c1ccc(-n2cccc2)cc1,test_scaffolds
Cc1cc(C(=O)NCCN(C)S(C)(=O)=O)c2ccc(C)c(C)c2n1,test_scaffolds
CCn1cc(CN(C)C(=O)C2CCCN2C(=O)C2CCCCC2)cn1,test_scaffolds
COc1cc(-c2ccccc2)sc1C(=O)N(C)CC(=O)NC(C)C,test_scaffolds
CC(C)NC(=O)CN(C)C(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3cc4ccccc4n3C)CC2)no1,test_scaffolds
CCN(CCOc1ccccc1F)C(=O)c1cccn1C,test_scaffolds
C=CCN(Cc1ccccc1Cl)C(=O)c1cccn1C,test_scaffolds
CCCSc1ncc(CN(CC)C2COCC2O)cn1,test_scaffolds
Cc1ccc2c(C(=O)N3C4CCC3CC(O)C4)cc(C)nc2c1,test_scaffolds
CCC(NC(=O)CCNC(=O)c1ccccc1F)c1cc(C)ccn1,test_scaffolds
CCN(C(C)=O)C1CCN(c2nc(C)nc3sccc23)C1,test_scaffolds
COCCN(Cc1ccncc1)C(=O)CC12CC3CC(CC(C3)C1)C2,test_scaffolds
O=C(NCCC(=O)N1CCC(O)C1)c1ccccc1F,test_scaffolds
COCCN(Cc1cccs1)C(=O)C1CC(=O)c2ccccc21,test_scaffolds
O=C(CCc1cccnc1)N(Cc1ccccc1)Cc1nccs1,test_scaffolds
Cc1ccsc1CN(CC(C)C)C(=O)Cc1c[nH]cn1,test_scaffolds
CC(NCc1cccc(C#N)c1)c1nnc2ccccn12,test_scaffolds
NC(=O)c1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
CCCC(=O)N1CCCC1C(=O)NCC(=O)NC1CC1,test_scaffolds
CCCNc1nc(-c2ccc(NC(C)=O)c(SC)c2)cs1,test_scaffolds
CCC(=O)N1CCc2cc(-c3csc(-c4ccco4)n3)ccc21,test_scaffolds
CN(C)C(=O)Cc1nc(-c2ccc(NC(N)=O)cc2)cs1,test_scaffolds
COc1ccc(-c2csc(CC(=O)N(C)C)n2)cc1OC,test_scaffolds
COc1ccc(-c2csc(CC(=O)N(C)C)n2)c(OC)c1,test_scaffolds
Cc1sc(CC(=O)N(C)C)nc1-c1ccc(C(C)(C)C)cc1,test_scaffolds
CCC(=O)Nc1ccc(-c2csc(CC(=O)N(C)C)n2)cc1,test_scaffolds
Cc1[nH]c2ccccc2c1-c1csc(CCN2CCOC2=O)n1,test_scaffolds
CCCCc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,test_scaffolds
Cn1c(C(=O)Nc2ccccc2N2CCCC2=O)cc2ccccc21,test_scaffolds
CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
C=CCNC(=O)c1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
CCCc1cnc(N2CCC(Cc3nnc(CO)n3C)CC2)nc1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)N2CCCC2c2ccccn2)c1,test_scaffolds
Cc1occc1CN(C)Cc1nc(-c2ccccc2)no1,test_scaffolds
O=C(CN1CCN(c2ncccn2)CC1)Nc1cccc2ccccc12,test_scaffolds
CCN(CCOc1cccc(C)c1)C(=O)c1ccc2[nH]c(C)nc2c1,test_scaffolds
C=CCN(Cc1ccc(C)s1)C(=O)c1ccnc(OC)c1,test_scaffolds
O=C(COc1cccnc1)N(CC#Cc1ccccc1)C1CCCC1,test_scaffolds
COC(=O)c1cccc(-c2nc3cc(C#N)ccc3[nH]2)n1,test_scaffolds
Cc1ccc(C)c(OC(C)C(=O)NCCc2nc(N)cc(=O)[nH]2)c1,test_scaffolds
Cc1nc(CN(C)Cc2c(C)nn(-c3ccccc3C)c2C)no1,test_scaffolds
CC(C)NC(=O)COC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CNC(=O)COC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CCc1nc(CC(=O)OCC(=O)Nc2ccccc2C)cs1,test_scaffolds
CCc1nc(CC(=O)OCC(=O)Nc2ccccc2)cs1,test_scaffolds
CCc1nc(CC(=O)OCc2nnc(-c3ccccc3)o2)cs1,test_scaffolds
Cc1ccc(-c2noc(CN(C)Cc3ccoc3C)n2)cc1F,test_scaffolds
C=C(C)COc1cccc(C(=O)NCCn2cccn2)c1,test_scaffolds
Cc1cc2oc(=O)cc(C)c2cc1NC(=O)C(O)Cc1ccccc1,test_scaffolds
Cc1ccsc1CN(CC(C)C)C(=O)C1COCCO1,test_scaffolds
N#Cc1ccccc1C(=O)N1CCCCC1CCc1ccc(O)cc1,test_scaffolds
C=C(C)COc1ccccc1C(=O)NCc1cnc(C)cn1,test_scaffolds
Cc1cc(C(=O)NCCC(N)=O)c2cccc(C)c2n1,test_scaffolds
Cc1csc(CNC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)n1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)NCc2nc(C)cs2)cc1,test_scaffolds
Cc1cc(CN2CCN(C(=O)NC(C)CCC(C)C)CC2)on1,test_scaffolds
C=CCN1CCN(C(=O)c2csc3ccccc23)CC1,test_scaffolds
CC(C)C(C)NC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1cc(C)n(C(C)CNC(=O)CCC(=O)NC2CCCC2)n1,test_scaffolds
Cc1cc(CN2CCN(C(=O)NC(C)C(C)C)CC2)on1,test_scaffolds
CCN(CCOc1c(C)cccc1C)Cc1nccs1,test_scaffolds
Cc1ccc(SCCN(C)C(=O)c2cc(N)ccn2)cc1,test_scaffolds
CCCc1nc(CN(CC)C(=O)C(C)n2cnc3ccccc32)no1,test_scaffolds
COCCN(C)C(=O)c1cc(C)nc2cc(C)ccc12,test_scaffolds
CCc1n[nH]c(SCC(=O)N2CCc3[nH]nc(C4CCC4)c3C2)n1,test_scaffolds
Cc1ccc2c(C(=O)N3CCC(=O)NCC3C)cc(C)nc2c1,test_scaffolds
CCOCC(O)CNC(=O)c1cc(C)nc2c(C)c(C)ccc12,test_scaffolds
Cc1nnc(SCC(=O)NCC(C)Oc2cccnc2)s1,test_scaffolds
Cc1nc(NC(=O)NCc2cccc3[nH]ccc23)nn1C(C)C,test_scaffolds
CCC(C)N1CCN(C(=O)c2nonc2N)CC1,test_scaffolds
COc1ccc(CCNC(=O)NCc2nnc3n2CCC3)cc1,test_scaffolds
Cc1cnn(CC(=O)N2CCN(Cc3cc(C)no3)CC2)c1,test_scaffolds
COC(=O)NCC(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)NCCN1CCOCC1,test_scaffolds
CC(NC(=O)NCCN1CCOCC1)C(=O)NCc1ccccc1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)NCCc1cccs1,test_scaffolds
COc1cc(CN(C(=O)Nc2ccccc2)C2CC2)ccc1O,test_scaffolds
CN(CCc1ccc(F)cc1)C(=O)NCCN1CCOCC1,test_scaffolds
CN(C)C(=O)Cc1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
CN(C)C(=O)Cc1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
COCCNC(=O)NCc1nc(-c2ccc(Cl)cc2)c(C)s1,test_scaffolds
N#Cc1ccccc1Oc1ccc(NC(=O)NCc2cccnc2)cc1,test_scaffolds
O=C(NCc1cccnc1)NCC1(c2cccc(F)c2)CCOCC1,test_scaffolds
O=C(NCc1cccnc1)NCC1(c2ccc(F)cc2)CCOCC1,test_scaffolds
CC(C)(C)NS(=O)(=O)Cc1cccc(NC(=O)NC2CC2)c1,test_scaffolds
CC1CCCC(CNC(=O)NCc2ccco2)C1,test_scaffolds
O=C(NCc1ccc(Cn2ccccc2=O)cc1)NCc1cccnc1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
Cc1ccc(NC(=O)NCc2cccnc2)c(OCC2CCCO2)c1,test_scaffolds
Cc1ccc(NC(=O)NCC2CCCO2)c(OCC(F)(F)F)c1,test_scaffolds
O=C(NC1CCC(O)CC1)NC1CCc2cc(F)ccc21,test_scaffolds
O=C(NCc1cccc(N2CCCCC2=O)c1)NCc1ccccn1,test_scaffolds
Cc1cnc(CNC(=O)c2ccc(C)c(NC(=O)C3CC3)c2)cn1,test_scaffolds
CSc1ccc2c(C)cc(NCCNC(C)=O)nc2c1,test_scaffolds
CCC(C)N(Cc1ccsc1)C(=O)c1ccc2[nH]nnc2c1,test_scaffolds
O=C(NCc1ccco1)Nc1ccc(C(=O)NCc2ccccc2)cc1,test_scaffolds
COCCOc1ccc(NC(=O)NC2CCCCC2)cc1F,test_scaffolds
COCCOc1ccc(NC(=O)NCC2CCCO2)cc1F,test_scaffolds
COCCOCC(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
Cc1ccc(NC(=O)NC2CCCCC2)c(OCC(=O)N(C)C)c1,test_scaffolds
O=C(NCc1cccnc1)Nc1ccccc1OCC1CCCCO1,test_scaffolds
C=CCN(Cc1ccccc1C)C(=O)C(N)c1ccccc1,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
CCCCN(Cc1sccc1C)C(=O)C1CCC(O)CC1,test_scaffolds
N#Cc1cccnc1N1CCCN(C(=O)NC2CCCCC2)CC1,test_scaffolds
N#Cc1cccnc1N1CCCN(C(=O)NC2CCC(O)CC2)CC1,test_scaffolds
Cc1ncc(C(=O)N(CC#Cc2ccccc2)CC(C)C)c(=O)[nH]1,test_scaffolds
CCCCN(Cc1ccsc1)C(=O)c1cc(=O)nc2sccn12,test_scaffolds
Cc1ccccc1C1(CNC(=O)NCc2cccnc2)CCOCC1,test_scaffolds
Cc1nsc(NC(=O)N(C)C2CCCCCC2)n1,test_scaffolds
CCNc1ncc(CN(C)Cc2cn[nH]c2-c2ccc(F)cc2)cn1,test_scaffolds
Cc1cc(C)n(CCC(=O)NCCSc2ncn[nH]2)c(=O)n1,test_scaffolds
Cc1cccc(CNC(C)c2cnc(-c3ccncc3)nc2C)n1,test_scaffolds
CCCCN(Cc1ccsc1)C(=O)c1occc1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(SC(F)F)cc2)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)c1C,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)NCCCc2ccccc2)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
O=C(c1cc(Br)c2c(c1)OCO2)N1CCCCC1,test_scaffolds
COCCNC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
Cc1sc(=O)n(CC(=O)NCCCN2CCCCCC2=O)c1C,test_scaffolds
COC(C)C(=O)Nc1nc(-c2ccc(NC(C)=O)cc2F)cs1,test_scaffolds
CC(C)(C)n1nc(C(=O)N2CC(=O)Nc3ccccc32)cc1C1CC1,test_scaffolds
COc1cccc(OCC(=O)Nc2ccc(C(=O)NC3CC3)cc2)c1,test_scaffolds
CCCC(=O)N1CCCC1C(=O)Nc1ccc(N2CCNC2=O)cc1,test_scaffolds
CN(C)C(=O)C1CCCN1C(=O)CCc1cnn(C)c1,test_scaffolds
Cc1nsc(NC(=O)NCc2nc3ccc(F)cc3[nH]2)n1,test_scaffolds
C=CCNc1ccccc1C(=O)NCc1nncn1C1CCCCC1,test_scaffolds
C=CCNc1ccccc1C(=O)N1CCCC1c1nc(C(C)C)no1,test_scaffolds
CCC(CO)N(Cc1ccco1)C(=O)c1cccnc1OC,test_scaffolds
CCC(C)N(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCCC1,test_scaffolds
Cc1cc(C)c(C)c(C(=O)NCCS(=O)(=O)N2CCCC2)c1C,test_scaffolds
COCCN1CCN(C(C(=O)OC)c2ccccc2Cl)CC1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)NCc1ccc(-n2cccn2)nc1,test_scaffolds
Cc1cn2nc(N(C)CC(=O)Nc3cccc(F)c3)sc2n1,test_scaffolds
Cc1c(C)c2c(c(C)c1NC(=O)OCc1ccccc1)NC(=O)CO2,test_scaffolds
CCOc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
Cc1sc(=O)n(CC(=O)NC(C)c2ccncc2)c1C,test_scaffolds
CSc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
COc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)c(OC)c1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N(C)Cc3cc(C4CC4)[nH]n3)cc2c1,test_scaffolds
COc1cccc(N2C(=O)CN(Cc3cnn(C)c3)CC2C)c1,test_scaffolds
C=C(C)COc1ccccc1CN1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
O=C(c1cccc(=O)[nH]1)N(Cc1ccccn1)CC1CCCO1,test_scaffolds
Cc1ccc(NC(=O)C(C)C)c(C(=O)N(C)Cc2ccoc2)c1,test_scaffolds
CCC1(CC)CC1CNC(=O)Nc1nc(C)ns1,test_scaffolds
CC(c1ccon1)N(C)C(=O)CCNC(=O)c1ccccc1F,test_scaffolds
CCc1nc(CC(=O)N2CCN(C(C)=O)CC2)cs1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(C(C)(C)C)cc2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
Cc1nsc(NC(=O)NCc2nc3ccccc3[nH]2)n1,test_scaffolds
CC(C)C(=O)N(Cc1ccsc1)CC1CCCO1,test_scaffolds
Cc1nsc(NC(=O)N2CCCCC23CC3)n1,test_scaffolds
CC(CO)CN(Cc1ccccc1)C(=O)Cc1ccc(O)c(Cl)c1,test_scaffolds
CCN(C(=O)c1cccc(NC(=O)C2CCOC2)c1)c1ccccc1,test_scaffolds
CCNC(=O)C1CCN(C(=O)c2cc3cc(C)ccc3nc2C)C1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C,test_scaffolds
CCCOCC1CCN(C(=O)c2cc3cc(C)ccc3nc2C)C1,test_scaffolds
O=C(c1ccncc1Cl)N1CCN(Cc2ccco2)C(CCO)C1,test_scaffolds
COC(=O)CCNC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CC(=O)NCCNC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
COc1ccc(-n2ccc(C(=O)NCc3ccncc3)n2)cc1,test_scaffolds
CCCCc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
COC(=O)CCCN(C)C(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
CCOC(=O)N1CCN(C(=O)Cn2c(C)c(C)sc2=O)CC1,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)NC(C)CCc2ccccc2)c1,test_scaffolds
COc1ccc(-n2ccc(C(=O)N(C)Cc3ccc(C)cc3)n2)cc1,test_scaffolds
COc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1OC,test_scaffolds
CCCC(=O)N1CCCC1C(=O)Nc1cccc2cn[nH]c12,test_scaffolds
C=C(C)CN(CC)C(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
CCC(=O)N1CCCC(C(=O)Nc2ccc(Cl)c3cccnc23)C1,test_scaffolds
CN(C)C=Cc1nnnn1-c1ccc(-c2ccccc2)cc1,test_scaffolds
CCC(C)N(Cc1cccnc1)C(=O)c1cc(C)nn1CC,test_scaffolds
CCC(=O)N1CCCC1C(=O)N(Cc1ccc(SC)cc1)C1CC1,test_scaffolds
COc1ccc(C(=O)Nc2cc3c(C)cc(=O)oc3cc2C)o1,test_scaffolds
Cn1cnnc1CC1CCN(C(=O)c2cccc3cnccc23)CC1,test_scaffolds
Cc1ccc(C)c(OCC(=O)N2CCCCC2CCO)c1C,test_scaffolds
CC(=O)NCCNC(=O)c1cc(C)nc2cc(C)cc(C)c12,test_scaffolds
CCCN(CC=Cc1ccccc1)C(=O)C1CCN(C(C)=O)CC1,test_scaffolds
c1ccc(CN(Cc2nc3ccccc3[nH]2)Cc2nccs2)cc1,test_scaffolds
Cc1c(NCc2cccnc2)cccc1C(=O)N(C)Cc1ccoc1,test_scaffolds
CC(c1ccncn1)N(C)C(=O)c1ccc(NC(=O)C2CCC2)cc1,test_scaffolds
COC(=O)C1CCCCN1Cc1nc(-c2cccs2)oc1C,test_scaffolds
Cn1nc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)ccc1=O,test_scaffolds
CCOc1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1,test_scaffolds
CN(C)c1cccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)c1,test_scaffolds
CC(=O)Nc1cccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)c1,test_scaffolds
COCc1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1,test_scaffolds
O=C(c1cncn1-c1ccccc1)N1CCC(c2ccc(O)cc2)CC1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(OCC3CC3)cc2)nc1,test_scaffolds
COC(=O)C(C)NC(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
Cc1ccnc(NC(=O)c2ccc(OCC3CC3)cc2)c1,test_scaffolds
Cc1cccnc1NC(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
Cc1cccc(NC(=O)c2ccc(OCC3CC3)cc2)n1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cc(Cl)c(N)c(Cl)c2)c1C,test_scaffolds
CCc1nc(CC(=O)N2CCN(CC(=O)NC(C)C)CC2)cs1,test_scaffolds
CC#CCN(Cc1ccco1)C(=O)CCNC(=O)c1ccccc1F,test_scaffolds
COc1cc(OC)c2nc(NCCC(N)=O)cc(C)c2c1,test_scaffolds
CCC(c1ccc(OC)cc1)N(CC)C(=O)c1cccn1C,test_scaffolds
CCSc1nc(CC(=O)NCCc2nc(C)cc(C)n2)cs1,test_scaffolds
CCOc1ccccc1CN(C(=O)c1cnc(CC)nc1)C1CC1,test_scaffolds
Cc1cnc(CNC(=O)CCSc2ccc3c(c2)OCCO3)cn1,test_scaffolds
Cc1ccnc(CC(C)N(C)C(=O)CSc2ccncc2)c1,test_scaffolds
C=CCOc1c(Cl)cc(C(=O)NCc2nnc(C)o2)cc1Cl,test_scaffolds
CCc1ccc(CN(CCOC)C(=O)c2ccc[nH]2)cc1,test_scaffolds
Cc1sc(=O)n(CC(=O)NCCc2nc3ccccc3s2)c1C,test_scaffolds
O=C(CC12CC3CC(CC(C3)C1)C2)NCCN1CCNC1=O,test_scaffolds
O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1,test_scaffolds
Cn1ccc(NC(=O)CCCNC(=O)c2ccc(F)cc2)n1,test_scaffolds
Cc1sc(=O)n(CC(=O)N2CCN(S(C)(=O)=O)CC2)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)NCCN(C)c2ccccc2)c1C,test_scaffolds
CC(C)C(C#N)C(=O)Nc1cnc2ccccc2c1,test_scaffolds
CCn1c(C)cc(C(=O)NCCc2cnn(-c3ccccc3)c2)c1C,test_scaffolds
O=C(NCCCOCC1CCCO1)c1ccccn1,test_scaffolds
Cc1ccsc1C(=O)NCCCOCC1CCCO1,test_scaffolds
Cc1ccc(C(=O)NCCCOCC2CCCO2)s1,test_scaffolds
O=C(NCCCOCC1CCCO1)c1cccs1,test_scaffolds
O=C(NCCCOCC1CCCO1)C1CCCC1,test_scaffolds
O=C(Cn1cnnn1)Nc1ccc(N2CCCC2)nc1,test_scaffolds
Cc1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)no1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)OCc1csc(-c2ccccn2)n1,test_scaffolds
COc1ccc(F)cc1C(C)NC(C)C(=O)NCc1ccc(F)cc1,test_scaffolds
C=C(C)COc1ccccc1C(=O)N(C)Cc1csc(C)n1,test_scaffolds
CCC(C)N(Cc1cccnc1)C(=O)c1ccc(OC)o1,test_scaffolds
Cc1ccc2c(C(=O)NC(C(N)=O)C(C)O)cc(C)nc2c1,test_scaffolds
COc1ccc(OC)c(CN(C(=O)c2ccncc2)C2CCCC2)c1,test_scaffolds
CCC(C)N(Cc1ccccc1Cl)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
CCOc1ccccc1CN(C(=O)C1CCCN1C(=O)CC)C1CC1,test_scaffolds
O=C(c1cnccn1)N(Cc1ccccn1)CC1CCCO1,test_scaffolds
CCc1ccc(CN(CCOC)C(=O)c2ccnnc2)cc1,test_scaffolds
Cc1nc(NCc2ncccc2C)c2nc(C)oc2n1,test_scaffolds
Cc1oc(-c2ccccc2Cl)cc1C(=O)NCC1CCCO1,test_scaffolds
CCCCN(CC)C(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CN(C)C(=O)CN(C)C(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
CN(C)C(=O)CN(C)C(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
COc1ccc(-n2ccc(C(=O)Nc3ccncc3)n2)cc1,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)NCCCOC2CCCCC2)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cc(C(C)(C)C)ccc2O)c1C,test_scaffolds
CCCCN(C)C(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(C(C)C)c2)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c1C,test_scaffolds
COc1ccc(-n2ccc(C(=O)NCc3ccc(F)c(C)c3)n2)cc1,test_scaffolds
Cc1cnc(NC(=O)C2CCCN2C(=O)Cc2cccs2)s1,test_scaffolds
CCc1nc(CC(=O)N2CCN(c3nccs3)CC2)cs1,test_scaffolds
CCN(C=Cc1nnnn1-c1ccc(-c2ccccc2)cc1)CC,test_scaffolds
COc1ccc(-n2ccc(C(=O)Nc3ccc4oc(C)nc4c3)n2)cc1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(F)c(Cl)c2)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)N(C)c2ccccc2)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)N2CCN(Cc3cccnc3)CC2)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(Br)cc2)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)NC2CCc3ccccc32)c1C,test_scaffolds
CCc1nc(CC(=O)N2CCN(c3cnccn3)CC2)cs1,test_scaffolds
CN(CCCc1ccccc1)C(=O)c1n[nH]c(N)n1,test_scaffolds
Nc1nc(C(=O)NC2CCSc3ccccc32)n[nH]1,test_scaffolds
COCCN(Cc1cccs1)C(=O)c1cc(N)ccn1,test_scaffolds
Fc1ccc(CN(Cc2cnc3nccn3c2)CC2CCCO2)cc1,test_scaffolds
Cc1ccncc1C(=O)N(Cc1ccc(F)cc1)CC1CCCO1,test_scaffolds
CSc1ncccc1C(=O)N(Cc1ccccn1)CC1CCCO1,test_scaffolds
CCn1cnnc1CCNCc1c[nH]nc1-c1ccc(F)cc1,test_scaffolds
CCCc1cc(C(=O)N(C)CCn2cccn2)[nH]n1,test_scaffolds
CC(C)c1cc(C(=O)N(Cc2ccco2)C(C)C(C)C)no1,test_scaffolds
Cc1ccc(C)c(OC(C)C(=O)NCC2(CO)CCC2)c1,test_scaffolds
O=C(c1cc(C2CC2)n[nH]1)N1CCN(Cc2ccccc2CO)CC1,test_scaffolds
O=c1[nH]c(-c2ccccc2)nc2ccc(-n3ccnc3)cc12,test_scaffolds
Cc1ccc(C)c(CCNc2ncnc3oc(C)nc23)c1,test_scaffolds
CCc1noc(C(C)NC(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)n1,test_scaffolds
CC(C)c1cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)[nH]n1,test_scaffolds
O=C(CCC(=O)NC1CCCCCC1)NCc1cccc2[nH]ccc12,test_scaffolds
Cc1ccc(CNc2ccc(C(=O)N(C)CC3CCCO3)cc2)cc1,test_scaffolds
CC(=O)Oc1cc(Br)c2ccn(C(C)=O)c2n1,test_scaffolds
Nc1nc(-c2nc(Cc3ccc(Cl)cc3)no2)n[nH]1,test_scaffolds
Nc1nc(-c2nc(Cc3ccc(Br)cc3)no2)n[nH]1,test_scaffolds
Nc1nc(-c2nc(COc3ccccc3)no2)n[nH]1,test_scaffolds
O=C(NCCc1cn2ccccc2n1)NCc1ccco1,test_scaffolds
COc1ccc(C)cc1NC(=O)CNC(=O)CCc1cnn(C)c1,test_scaffolds
CC1(NC(=O)CSc2nc3ccccc3s2)CCC1,test_scaffolds
CCCCn1c(=O)c(=O)n(CC(=O)NC2(C)CCC2)c2ccccc21,test_scaffolds
O=C1COc2ccc(S(=O)(=O)NC3CCOC3=O)cc2N1,test_scaffolds
COC(C)C(=O)Nc1nc(-c2cccc(C(F)(F)F)c2)cs1,test_scaffolds
COC(C)C(=O)N1CCN(C(C)c2ccccc2Cl)CC1,test_scaffolds
CS(=O)(=O)NCCCNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
COc1ncccc1CNC(=O)CCc1cnn(C)c1,test_scaffolds
CCN(Cc1noc(CC(C)C)n1)Cc1cnc[nH]1,test_scaffolds
Cc1c(NC(=O)C2CCOC2)cccc1C(=O)Nc1nccs1,test_scaffolds
Cc1cnn(Cc2cccc(F)c2)c1NC(=O)CCn1cncn1,test_scaffolds
CN(Cc1cccnc1)Cc1nc(Cc2ccccc2F)no1,test_scaffolds
CCNC(=O)c1c(NC(=O)Cc2n[nH]c(=O)[nH]2)sc2c1CCCC2,test_scaffolds
Cc1nc(NC(=O)NCc2cc(CC(C)C)no2)nn1C(C)C,test_scaffolds
CCCC(=O)Nc1ccc(NC(=O)c2c(CC)noc2C)cc1OC,test_scaffolds
C=C(C)COc1ccc(C(=O)NCc2cc(C)n[nH]2)cc1,test_scaffolds
CCSc1nc(CC(=O)NCc2nc3c(C)cccc3o2)cs1,test_scaffolds
COCCN(Cc1cccs1)C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
CCN(Cc1ccncc1)c1nc(C)nc2sccc12,test_scaffolds
O=C(NC1CCCCCC1)N1CCC(n2cc(C3CC3)nn2)CC1,test_scaffolds
CCC(Nc1cccc(OC)c1)C(=O)NCc1cn2c(n1)SCC2,test_scaffolds
CC(C)c1cc(CNC(=O)CCNC(=O)c2ccccc2F)no1,test_scaffolds
CCC(CO)N(Cc1ccco1)C(=O)c1cc2ccccn2n1,test_scaffolds
Cc1cc2oc(=O)cc(C)c2cc1NC(=O)C1CCC(=O)N1,test_scaffolds
COCC(NC(=O)CCn1c(C)cc(C)nc1=O)c1ccccn1,test_scaffolds
Cc1nc2c(N(C)CC3CC(=O)N(C(C)(C)C)C3)ncnc2o1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2Cl)c1C,test_scaffolds
C#Cc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)N2CCCC2Cc2ccccc2)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)NCC(Nc2ccccc2)C(C)C)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(NC(N)=O)cc2)c1C,test_scaffolds
COc1cc(CNC(=O)Cn2c(C)c(C)sc2=O)ccn1,test_scaffolds
CNC(=O)Nc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(C(N)=O)cc2)c1C,test_scaffolds
CCc1nnc(NC(=O)c2cc(NC(C)=O)ccc2O)s1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2nnc(CC(C)C)s2)c1C,test_scaffolds
CNC(=O)c1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
CCCCc1nnc(NC(=O)Cn2c(C)c(C)sc2=O)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(NC(C)=O)ccc2O)s1,test_scaffolds
CCCc1nnc(NC(=O)Cn2c(C)c(C)sc2=O)s1,test_scaffolds
O=C(CNC(=O)c1ccsc1)Nc1ccccc1N1CCCC1=O,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(S(N)(=O)=O)c2)c1C,test_scaffolds
Cc1sc(NC(=O)CCN2CCOC2=O)nc1-c1ccc(F)cc1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(NC(N)=O)c2)c1C,test_scaffolds
COc1ccc(-n2ccc(C(=O)NCc3ccc(O)cc3)n2)cc1,test_scaffolds
CC(=O)Nc1cc(NC(=O)Cn2c(C)c(C)sc2=O)ccc1F,test_scaffolds
CCCNC(=O)C1CCN(C(=O)c2ccc(OCC3CC3)cc2)CC1,test_scaffolds
CCc1nc(CC(=O)NC2CCN(C(=O)c3ccoc3)CC2)cs1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(OC(F)(F)F)c2)c1C,test_scaffolds
COc1ccc(Cl)cc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
CCCCCc1nnc(NC(=O)Cn2c(C)c(C)sc2=O)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cc(NC(C)=O)ccc2O)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)Cn2c(C)c(C)sc2=O)s1,test_scaffolds
COc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1NC(C)=O,test_scaffolds
O=C(CNC(=O)c1ccsc1)Nc1cccc2cn[nH]c12,test_scaffolds
CCc1c(C(=O)N(C)C(C)c2ccccc2F)[nH]c(C)c1C(C)=O,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
CCC(=O)N1CCCC(C(=O)N(C)C(C)c2ccccc2F)C1,test_scaffolds
CN(Cc1ccc(C(F)(F)F)cc1)Cc1nc(-c2ccccn2)no1,test_scaffolds
COCC(c1ccccn1)N(C)c1ncnc2oc(C)nc12,test_scaffolds
O=C(NCCNS(=O)(=O)c1ccc(Cl)cc1)C1COCCO1,test_scaffolds
CCCOCC1CCN(c2nc(C)nc3sccc23)C1,test_scaffolds
CC(C)CN(Cc1ccccn1)C(=O)CCc1ccc2c(c1)OCO2,test_scaffolds
O=C(NCCN1CCNC1=O)c1cccc(-c2ccc(O)cc2)c1,test_scaffolds
CCC(CC)n1nc(C)cc1NC(=O)CSc1nnnn1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(OCC(N)=O)cc2)c1C,test_scaffolds
CCNC(=O)CN1CCN(C(=O)Cn2c(C)c(C)sc2=O)CC1,test_scaffolds
CCNC(=O)CN1CCN(C(=O)Cc2csc(CC)n2)CC1,test_scaffolds
CCC(CO)N(Cc1ccccn1)C(=O)c1cccc2cccnc12,test_scaffolds
CCOc1ccc(C(=O)Nc2ccnn2C(C)C(C)C)o1,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)NCc1cccc(C#N)c1,test_scaffolds
CS(=O)(=O)NCCC(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
CCOc1ccccc1CN(CC)C(=O)c1cc2cnccc2nc1C,test_scaffolds
CC(=O)N1CCCN(C(=O)c2nc3nccc(C)n3n2)CC1,test_scaffolds
CC(=O)N1CCCN(C(=O)CCc2c(C)nn(C)c2C)CC1,test_scaffolds
COCC(c1ccccn1)N(C)C(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
C=CCN(Cc1cccc(OC)c1)C(=O)c1cccn1C,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)NC(C)c1ccc(C#N)cc1,test_scaffolds
Cc1cncc(C(=O)N(Cc2ccccn2)CC2CCCO2)c1,test_scaffolds
CCc1ccc(CN(C)c2nc(C)nc3oc(C)nc23)nc1,test_scaffolds
CC=CCC(=O)N(Cc1ccc(F)cc1)CC1CCCO1,test_scaffolds
Cc1ccc(C)c(CNC(=O)CCC(=O)NC2CCCC2)c1,test_scaffolds
Cc1nc2cc(C(=O)N(CC=Cc3ccccc3)CCO)ccc2[nH]1,test_scaffolds
O=C(Cc1cccnc1)c1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1nn(C)c2sc(C(=O)N(C)CC(=O)N(C)C)cc12,test_scaffolds
CCCN(CC1CC1)C(=O)c1sc(C)nc1C,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)N(C)Cc1ccc(C#N)cc1,test_scaffolds
CCC(=O)N1CCCC(C(=O)N(C)C(C)c2cc(F)ccc2F)C1,test_scaffolds
CC(=O)N1CCCC(C(=O)NC(C(N)=O)c2ccccc2)C1,test_scaffolds
CCC(C)N(CC#Cc1ccccc1)Cc1cnc2nccn2c1,test_scaffolds
Cn1cc(Cl)c(CN(Cc2cccnc2)Cc2ccsc2)n1,test_scaffolds
Cc1ccnc(CC(C)N(C)C(=O)c2cc(-c3ccccc3)nn2C)c1,test_scaffolds
Cc1ccc(F)cc1CC(=O)N(Cc1c(C)nn(C)c1C)C(C)C,test_scaffolds
C=CCNc1ccccc1C(=O)N(C)CC1CC(=O)N(C(C)(C)C)C1,test_scaffolds
Clc1ccc2c(c1)CN(Cc1nc(-c3cnccn3)no1)CCO2,test_scaffolds
CCC(=O)Nc1cccc(C(=O)NCCCc2ccncc2)c1,test_scaffolds
Cc1nc(NCC(c2sccc2C)N(C)C)c2nc(C)oc2n1,test_scaffolds
O=C(c1c[nH]c(=O)cn1)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
COCCN(Cc1cccs1)C(=O)c1ncc(F)cc1F,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N(C)C(C)c3c(C)n[nH]c3C)cc2c1,test_scaffolds
COCC1(C(=O)N(Cc2cccc(Cl)c2)CC(C)C)CC1,test_scaffolds
COC(C)C(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
CCCNC(=O)CNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc3oc(=O)[nH]c3c2)c1C,test_scaffolds
CC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccncc1,test_scaffolds
COc1ncccc1CNC(=O)CNC(=O)c1ccsc1,test_scaffolds
O=C1CCCc2cc(S(=O)(=O)NCCc3ccccn3)ccc2N1,test_scaffolds
CN(Cc1cccnc1)S(=O)(=O)c1cccc2cnccc12,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)NCc2ccc3ccccc3c2)c1,test_scaffolds
COc1cc(C)c(S(=O)(=O)N2CCCC2C(=O)N(C)C)cc1C,test_scaffolds
COc1cc(C)c(S(=O)(=O)NCC(=O)N2CCCC2)cc1C,test_scaffolds
COc1ccc(S(=O)(=O)NCC(=O)N2CCCC2)c(C)c1,test_scaffolds
COc1cc(F)ccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
COCc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
CC(C)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)NCc2ccnn2C)c1,test_scaffolds
CC(C)CCN(C)C(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
CCN(CC(C)C)C(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2N(C)C)c1C,test_scaffolds
COc1cc(C)c(S(=O)(=O)N2CCCC2C(N)=O)cc1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(NC(=O)C(C)C)c2)c1C,test_scaffolds
CCc1nc(CC(=O)N2CCOCC2C)cs1,test_scaffolds
Cc1nc(N2CC(O)C(OC(C)C)C2)c2ccsc2n1,test_scaffolds
CCSc1nc(CC(=O)NC2CCCc3ccccc32)cs1,test_scaffolds
CCN(Cc1nc(COC)no1)C(=O)Cn1cc(C)c(=O)[nH]c1=O,test_scaffolds
COCCOCC(=O)N(CC#Cc1ccccc1)C1CCCC1,test_scaffolds
COCc1c(C(=O)N2CCN(Cc3cccc(F)c3)CC2)noc1C,test_scaffolds
Cc1ccc(C)c(OCCN(C)C(=O)CSc2n[nH]c(N)n2)c1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N3CC(O)C(OC(C)C)C3)cc2c1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N(C)C(C)C)cc2c1,test_scaffolds
CCC(NC(=O)CCn1c(C)cc(C)nc1=O)c1cc(C)ccn1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(CC(N)=O)cc2)c1C,test_scaffolds
CCCn1nccc1C(=O)N(CC)CCc1nc2ccc(C)cc2[nH]1,test_scaffolds
CCc1nc(CC(=O)N2CCN(c3nc(C)cs3)CC2)cs1,test_scaffolds
Cc1csc(CNC(=O)c2cn3ccccc3n2)n1,test_scaffolds
CC(=O)NC1CCN(C(=O)C23CC4CC(C)(CC(C)(C4)C2)C3)C1,test_scaffolds
C#CCN(C)C(=O)c1cc(C)nc2ccc(F)cc12,test_scaffolds
CCc1nc(CC(=O)Nc2ccc(-n3cccn3)cc2)cs1,test_scaffolds
CCCc1ccccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
C=C(C)COc1cccc(C(=O)N(C)CCc2cn[nH]c2)c1,test_scaffolds
COCCN1CNc2c(c(=O)n(C)c(=O)n2C)C1,test_scaffolds
CCC(=O)Nc1ccc(OCC(=O)N(C)Cc2sccc2C)cc1,test_scaffolds
CCc1ccc(OCCN(C)C(=O)c2ccc[nH]2)cc1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
C(#Cc1ccccc1)CN1CCCCC1c1cccnc1,test_scaffolds
O=C(NCCc1cnn(-c2ccccc2)c1)c1ccc(O)c(Cl)c1,test_scaffolds
Nc1nccnc1C(=O)N1CCC(c2ccc(O)cc2)CC1,test_scaffolds
Cn1cc(Br)cc1C(=O)NCCc1cn2ccccc2n1,test_scaffolds
COc1ccc(OC)c(C(=O)Cc2cccnc2)c1,test_scaffolds
CNC(=O)C1CCN(S(=O)(=O)c2cccc3cnccc23)CC1,test_scaffolds
CC(C)NC(=O)COC(=O)c1cnc2ccccn2c1=O,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nc(C)c(C)o2)c1C,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)OCc3ccc(Cl)cc3)cc21,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)OCc3ccccc3)cc21,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)OCc3ccccc3Cl)cc21,test_scaffolds
Cc1cccc(C)c1OCCCN(C)C(=O)c1c[nH]nc1C,test_scaffolds
CN(Cc1cccnc1)C(=O)c1ccc(CSc2ncccn2)o1,test_scaffolds
CC(C)CN(Cc1ccccn1)Cc1nc2ccccc2[nH]1,test_scaffolds
CN(C(=O)c1ccccc1NC(=O)Cn1cnnn1)c1ccccc1,test_scaffolds
Cc1ccc(F)c(NC(=O)CCC(=O)N(C)C(C)c2ccncn2)c1,test_scaffolds
CCCN(Cc1cccc(Cl)c1)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
OC(CCOc1ccccc1)c1cc(F)ccc1F,test_scaffolds
CCCn1cc(C(=O)N(Cc2ccccn2)CC2CCCO2)c(C)n1,test_scaffolds
Cc1ccc(F)c(NC(=O)CCC(=O)NC(C)c2ccc(F)cc2)c1,test_scaffolds
CCCCN(CC=Cc1ccccc1)C(=O)c1c[nH]c(C)n1,test_scaffolds
CCC(C)N(Cc1ccncc1)C(=O)c1cnc2ccccn2c1=O,test_scaffolds
CCc1n[nH]c(SCC(=O)N2Cc3ccccc3CC2C(N)=O)n1,test_scaffolds
C=CCn1cc(CN2CCN(S(=O)(=O)CC)CC2)c(C)n1,test_scaffolds
CCc1cccc(NC(=O)CCC(=O)N2CCC(C)CC2)c1,test_scaffolds
Cc1cc(C)c(CN2CCN(C(=O)C3CCCO3)CC2)c(C)c1CO,test_scaffolds
Cc1cc2oc(=O)cc(C)c2cc1NC(=O)C1CCOC1,test_scaffolds
CCCc1cc(C(=O)N(C)C(C)c2ccco2)[nH]n1,test_scaffolds
Cc1ccc(NC2(C(=O)N3CCC(O)CC3)CCCC2)cc1,test_scaffolds
Cc1cc(CN(C)C(=O)CC23CC4CC(CC(C4)C2)C3)ccn1,test_scaffolds
CC(C)C(C)N(Cc1ccco1)C(=O)CCn1cncn1,test_scaffolds
COc1ncccc1C(=O)N(Cc1ccccc1)Cc1nccs1,test_scaffolds
C#CCCCC(=O)N1CCN(Cc2cccc(C)c2)CC1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(OC(C)C)c(C)c1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(OC)c(Cl)c1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(CC(C)C)cc1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCCC2C(=O)NC)cc1,test_scaffolds
CCCOc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
Cc1cc(CNC(=O)CNC(=O)c2ccsc2)c2ccccc2n1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
COCCOc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
CNC(=O)c1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1C,test_scaffolds
COc1ccc(-n2ccc(C(=O)N(C)Cc3ccc(O)cc3)n2)cc1,test_scaffolds
O=C(CCN1CCOC1=O)Nc1ccc2c(c1)oc1ccccc12,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
O=C(CNC(=O)c1ccsc1)NCCN1CCCCCC1=O,test_scaffolds
NC(=O)CCCNC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CCCN(Cc1cccc(Cl)c1)C(=O)CCc1n[nH]c(N)n1,test_scaffolds
O=C(CCS(=O)(=O)c1ccc(Cl)cc1)NC(C1CC1)C1CC1,test_scaffolds
CCc1c(C(=O)N(Cc2cccs2)C(CC)CO)csc1C,test_scaffolds
Cc1cc(C(=O)NCC2CCCO2)c(NC(=O)C(C)(C)C)s1,test_scaffolds
NC(=O)C(Cc1ccccc1)NCc1c[nH]nc1-c1ccc(F)cc1,test_scaffolds
CCC(CC)n1nc(C)cc1NC(=O)Cc1c[nH]c(=O)n(C)c1=O,test_scaffolds
Cc1cccc(Cn2nc(C)cc2NC(=O)CCn2cncn2)c1,test_scaffolds
Cc1cccc(-c2ncc(CN(C)C(C)c3c(C)n[nH]c3C)cn2)c1,test_scaffolds
Cc1cnc(CNC(=O)C2CCCN2C(=O)C2CCCCC2)cn1,test_scaffolds
Cc1nnc(SCCCNC(=O)c2ccc3cc[nH]c3c2)s1,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
Cc1ccc2c(CC(=O)Oc3ccc4c(c3)CCC(=O)N4)coc2c1,test_scaffolds
Cc1sc(=O)n(CC(=O)NCC(C)N(C)c2ccccc2)c1C,test_scaffolds
Cc1ccsc1CN(Cc1ccccn1)CC(O)CO,test_scaffolds
CCc1nc(CC(=O)NCC(C)N(C)c2ccccc2)cs1,test_scaffolds
CCn1nnc2cc(C(=O)Oc3ccc4c(c3)CCC(=O)N4)ccc21,test_scaffolds
COCc1cn(C2CCN(c3nc(N)nc4[nH]ncc34)CC2)nn1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(NC(=O)Cc3cc(C)no3)cc2)cc1,test_scaffolds
CCN(C(=O)c1cc2cc(C)ccc2nc1C)C1CCOC(C)(C)C1,test_scaffolds
C#CCN(Cc1ccc(OC)cc1)Cc1c[nH]nc1-c1ccc(F)cc1,test_scaffolds
CCC(CC)N(CCc1ccccc1)C(=O)c1cccc(=O)[nH]1,test_scaffolds
Cc1ccnc(NC(=O)c2cc3c([nH]c2=O)CCCC3=O)c1,test_scaffolds
CCS(=O)(=O)N1CCN(C(=O)CCC(=O)NC2CCCC2)CC1,test_scaffolds
CCCN(CCc1ccccc1)c1ncnc2oc(C)nc12,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(OCCC(N)=O)cc2)c1C,test_scaffolds
Cc1ccc(Cl)cc1S(=O)(=O)NCCC(=O)N1CCCCC1,test_scaffolds
O=C(CCNS(=O)(=O)c1c(F)cccc1F)N1CCCCC1,test_scaffolds
O=C(CCNS(=O)(=O)c1ccc(F)cc1F)N1CCCCC1,test_scaffolds
CCC(=O)Nc1ccc(C)c(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
CCc1nc(CC(=O)NCc2cnn(Cc3ccccc3)c2)cs1,test_scaffolds
CCN(CCNC(=O)Cn1c(C)c(C)sc1=O)c1ccccc1C,test_scaffolds
CC(C)N(C(=O)CN1CCN(S(N)(=O)=O)CC1)c1ccccc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN1CCN(S(N)(=O)=O)CC1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CN1CCN(S(N)(=O)=O)CC1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(S(N)(=O)=O)CC2)cc1Cl,test_scaffolds
Cc1cc(C)c(NC(=O)CN2CCN(S(N)(=O)=O)CC2)c(C)c1,test_scaffolds
CCc1cccc(NC(=O)CN2CCN(S(N)(=O)=O)CC2)c1,test_scaffolds
NS(=O)(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1,test_scaffolds
Cc1cccc(NC(=O)C(C)N2CCN(S(N)(=O)=O)CC2)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(OC(F)F)c2)c1C,test_scaffolds
CCOC(=O)Nc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
CC(C)Oc1ccc(C(=O)Cc2cccnc2)cc1,test_scaffolds
CCN(C(=O)c1ccc(NC(=O)NC2CC2)cc1)C(C)COC,test_scaffolds
Cn1cc(S(=O)(=O)NCc2ccccc2OC2CCCC2)cn1,test_scaffolds
Cc1cnc2c(S(=O)(=O)NCCOCC(C)C)cccc2c1,test_scaffolds
Nc1nc(-c2ccc(F)cc2F)nc2sccc12,test_scaffolds
CNC(=O)CCNS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
CN(Cc1ccccn1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2,test_scaffolds
CC1CN(S(=O)(=O)N(C)C(C)c2ccccc2Cl)CC(C)O1,test_scaffolds
O=C1CCc2cc(S(=O)(=O)N3CCN(CC4CC4)CC3)ccc2N1,test_scaffolds
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(CC2CC2)CC1,test_scaffolds
O=C(Nc1nncs1)N1CCCC(c2ccccc2)C1,test_scaffolds
Cc1csc(Cc2noc(NC(C)(C)C)n2)n1,test_scaffolds
CCCc1nc(CN(CC)C(=O)c2cn(C)c3ccccc23)no1,test_scaffolds
Cc1nc2c(N(CCC(N)=O)CCc3ccccc3)ncnc2o1,test_scaffolds
Cn1cc(CC(=O)C23CC4CC(CC(C4)C2)C3)cn1,test_scaffolds
Cc1oc(-c2ccccc2Cl)cc1C(=O)N1CCCCC1CO,test_scaffolds
Cc1nc(NC(CO)Cc2ccc(Cl)cc2)c2nc(C)oc2n1,test_scaffolds
CCCC(C)c1nnc(NC(=O)c2nc3ccccc3[nH]c2=O)s1,test_scaffolds
CC(NC(=O)CCNC(=O)c1ccccc1F)c1ncn[nH]1,test_scaffolds
CCc1n[nH]c(SCC(=O)N(C)C(C)c2ccncn2)n1,test_scaffolds
CC12CC3CC(C)(C1)CC(C(=O)N1CCC(O)C1)(C3)C2,test_scaffolds
Cc1nc(Cc2noc(-c3cnn(C)c3N)n2)cs1,test_scaffolds
CCc1ccccc1NC(=O)CN1CCN(S(N)(=O)=O)CC1,test_scaffolds
NS(=O)(=O)N1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1,test_scaffolds
N#Cc1ccnc(N2CCN(CC(=O)N3CCCCCC3)CC2)c1,test_scaffolds
CC(C)C(=O)Nc1ccc(CNC(=O)N2CCNC(=O)C2)cc1,test_scaffolds
O=C1CN(C(=O)NCc2ccc(OCC(F)(F)F)cc2)CCN1,test_scaffolds
CCC(C(=O)NCC1(CO)CCC1)n1cc(C(C)=O)c2ccccc21,test_scaffolds
COc1ccccc1CN(Cc1cccnc1)C(=O)c1cncc(C)c1,test_scaffolds
CCOc1ccccc1CCNc1nc(C)nc2oc(C)nc12,test_scaffolds
CC(=O)Nc1cc(NC(=O)Cn2c(C)c(C)sc2=O)ccc1C,test_scaffolds
COc1cc(NC(=O)Cn2c(C)c(C)sc2=O)ccc1NC(C)=O,test_scaffolds
CC(C)N(Cc1ccccc1Cl)C(=O)c1ccc2nccnc2c1,test_scaffolds
CC(CO)CN(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12,test_scaffolds
C=CCNc1ccccc1C(=O)NC(C)c1n[nH]c(=O)[nH]1,test_scaffolds
CCC(=O)Nc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
Cc1sc(=O)n(CC(=O)NCCNC(=O)c2ccc(O)cc2)c1C,test_scaffolds
Cc1cc(C(=O)NCCS(=O)(=O)N(C)C)c2cccc(C)c2n1,test_scaffolds
CCC(Nc1cccc(OC)c1)C(=O)NCc1ccco1,test_scaffolds
C=CCNc1ccccc1C(=O)N(C)Cc1noc(-c2ccccc2)n1,test_scaffolds
Cc1ccc(NC2(C(=O)NCCCN3CCOCC3)CCCC2)cc1,test_scaffolds
NS(=O)(=O)CCNC(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
COC(=O)C(NCc1c[nH]nc1-c1ccc(F)cc1)c1ccccc1,test_scaffolds
CCCN(Cc1cccnc1)C(=O)c1cc(C(C)C)nn1CC,test_scaffolds
Cc1ccc(CN(C(=O)CCn2cncn2)C2CCCC2)s1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(CC(=O)N(C)C)cc2)c1C,test_scaffolds
CCC(C(=O)NCc1cccnc1)n1cc(C(C)=O)c2ccccc21,test_scaffolds
Nc1cccc(C(=O)N(CCN2CCOCC2)Cc2ccco2)c1,test_scaffolds
CCCc1cc(CNC(=O)Nc2nc(C)n(C(C)C)n2)on1,test_scaffolds
COc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1F,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(OC(C)C)cc2)c1C,test_scaffolds
C#CC(C)(C)NC(=O)c1cc(C)nc2c(C)cccc12,test_scaffolds
COCC(=O)N1CCN(C(=O)Cn2c(C)c(C)sc2=O)CC1,test_scaffolds
COc1ccc(-n2ccc(C(=O)N3CCC(CC(N)=O)CC3)n2)cc1,test_scaffolds
CCOCCNC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
Cn1cc(CCNC(=O)c2ccc(OCC3CC3)cc2)cn1,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)NCCc2cnn(C)c2)c1,test_scaffolds
CC(C)Oc1ccc(Cl)cc1C(=O)NCCc1cnn(C)c1,test_scaffolds
COc1ccc(-n2ccc(C(=O)NCCc3cnn(C)c3)n2)cc1,test_scaffolds
CCc1nc(CC(=O)NCc2ccc(OC3CCCC3)nc2)cs1,test_scaffolds
CCOc1cc(NC(=O)Cn2c(C)c(C)sc2=O)ccc1OC,test_scaffolds
COC(=O)Nc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
Cc1sc(=O)n(CC(=O)N2CCCC2Cc2cccc(F)c2)c1C,test_scaffolds
CCOc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1Cl,test_scaffolds
CCc1nc(CC(=O)Nc2cccc(N3CCCC3)c2)cs1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(OCC(C)C)c2)c1C,test_scaffolds
O=C(NCC(=O)N1CCCC1CCc1ccccc1)c1ccsc1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
CNc1nc(Cc2csc(C)n2)nc2sccc12,test_scaffolds
CCC(NS(=O)(=O)Cc1ccccc1)c1ccc2c(c1)OCCO2,test_scaffolds
Nc1cc(Cl)ccc1NC(=O)C1COCCO1,test_scaffolds
COc1cc(N)ccc1NC(=O)C1COCCO1,test_scaffolds
Nc1cc2c(cc1NC(=O)C1COCCO1)OCO2,test_scaffolds
CN(CCCNS(=O)(=O)c1cnn(C)c1)c1ccccc1F,test_scaffolds
Cc1cc(N)c(NC(=O)C2COCCO2)cc1C,test_scaffolds
Cn1c(=O)oc2cc(C(=O)C3COCCO3)ccc21,test_scaffolds
N#Cc1c(F)cccc1NC(=O)C1COCCO1,test_scaffolds
O=C(Cc1ccc2ccccc2c1)C1COCCO1,test_scaffolds
O=C(Nc1ccc(C#CCO)cc1)C1COCCO1,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
CN1C(=O)Cc2cc(C(O)C3COCCO3)ccc21,test_scaffolds
CC1(C)Cc2cc(C(O)C3COCCO3)ccc2O1,test_scaffolds
Cc1cc(C(=O)NCC(=O)NCC(=O)NC2CC2)c(C)o1,test_scaffolds
NC(=O)c1cc(N)cnc1Sc1cccc(Br)c1,test_scaffolds
CCCCn1ncc(C)c1NC(=O)c1noc(C)c1COC,test_scaffolds
Cc1nc(C2(NC(=O)c3ccc4cc[nH]c4c3)CCCCCC2)no1,test_scaffolds
O=C(c1ccc(=O)[nH]c1)N(Cc1ccccc1)Cc1nccs1,test_scaffolds
CCCc1cc(C(=O)NCC2CCCCC2O)[nH]n1,test_scaffolds
C=CCNc1ccccc1C(=O)N(C)Cc1csc(C(C)C)n1,test_scaffolds
Cc1ccsc1CN(Cc1ccccn1)CC(C)C,test_scaffolds
Nc1cccc(OCCS(=O)c2cccc(Br)c2)c1,test_scaffolds
CCC(=O)Nc1ccc(NC(=O)c2cnc(OC)nc2)cc1Cl,test_scaffolds
Cc1ccc2n1CCN(C(=O)Nc1nncs1)C2C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(OC(F)F)c(F)c2)c1C,test_scaffolds
CC(C)=CC1C(C(=O)NC(C(N)=O)c2ccccc2)C1(C)C,test_scaffolds
CCCC(=O)Nc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(OCCCC#N)c2)c1C,test_scaffolds
COCCOc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)CN2CCCCCC2=O)o1,test_scaffolds
Cc1ccc(C(C)N(C)C(=O)CNC(=O)c2ccsc2)s1,test_scaffolds
COc1ccc(-n2ccc(C(=O)NCc3cccc(C)n3)n2)cc1,test_scaffolds
CCOc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
O=C(CCC(=O)c1ccccc1)NCC#Cc1ccccc1,test_scaffolds
CCOc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)c(C)c1,test_scaffolds
Cc1cc(=O)c(C(=O)NCC#Cc2ccccc2)nn1-c1ccccc1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
Cn1nc(C(=O)NCC#Cc2ccccc2)ccc1=O,test_scaffolds
CC(C)COC1CCN(C(=O)c2ccc(OCC3CC3)cc2)CC1,test_scaffolds
CCOc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1F,test_scaffolds
COCCN(C)C(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
COc1c(F)cc(NC(=O)Cn2c(C)c(C)sc2=O)cc1F,test_scaffolds
CCc1nc(CC(=O)N2CCCC(c3nc(C)no3)C2)cs1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2nnc(C(C)(C)C)s2)c1C,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)Nc2nnc(C(C)(C)C)s2)c1,test_scaffolds
CCCOc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)c(C)c1,test_scaffolds
CCCCOc1ccccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
COc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cc(-c3cccs3)n[nH]2)c1C,test_scaffolds
CCCCOc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)c(C)c1,test_scaffolds
CCOc1ccc(CCC(=O)N(C)CC2CCCCO2)cc1,test_scaffolds
CCOc1ccc(CCC(=O)NCc2nc(C)c(C)o2)cc1,test_scaffolds
N#Cc1cccc(NC(=O)N(Cc2cccc(O)c2)C2CC2)c1,test_scaffolds
CCC(=O)N1CCCC(C(=O)NC(C)c2ccc(SC)cc2)C1,test_scaffolds
O=C(Nc1ccccc1OCCOc1ccccc1)c1cc[nH]n1,test_scaffolds
CCC(CC)N(CCc1ccccc1)C(=O)c1cncn1C,test_scaffolds
Cc1cccc(CN2CCN(C(=O)CCC(=O)N(C)C)CC2)c1,test_scaffolds
CC(C)NC(=O)c1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
O=c1[nH]c2cc3nc(-c4cccc5c4OCO5)[nH]c3cc2[nH]1,test_scaffolds
Cc1c(NC(=O)c2ccc3cc[nH]c3c2)cccc1C(N)=O,test_scaffolds
Cc1cc(CC(C)NC(=O)CCn2c(C)cc3ccccc32)[nH]n1,test_scaffolds
CC(=O)NCCNc1cc(C)c2ccc(Cl)cc2n1,test_scaffolds
Cc1ccc(C)c(OCC(=O)NC(C)Cc2ccncc2)c1C,test_scaffolds
C=CCN(Cc1ccc(C)s1)C(=O)c1cc(N)ccn1,test_scaffolds
CCCc1nc(CN(C)c2nc(C)nc3sccc23)no1,test_scaffolds
O=C1CN(C(=O)C2CCCN2C(=O)C2CCCCC2)CN1,test_scaffolds
Cc1ccc(OCCc2nnc(NC(=O)Cn3ccnc3)s2)cc1,test_scaffolds
Cc1nc2c(N3CCCC3c3nc4ccccc4[nH]3)ncnc2o1,test_scaffolds
CCCN(Cc1ccc(OC)cc1)C(=O)c1ccc2nccnc2c1,test_scaffolds
CSc1ccc(CN(CCO)C(=O)c2ccc[nH]2)cc1,test_scaffolds
Cc1cc(C)c2c(C(=O)NCCc3ncnn3C)cc(C)nc2c1,test_scaffolds
CC(C)OC(C)C(=O)N1CCN(Cc2ccccc2CO)CC1,test_scaffolds
C=CCn1cc(CN2CCN(C(=O)C(C)(C)C)CC2)c(C)n1,test_scaffolds
CCCCN(Cc1ccco1)C(=O)c1n[nH]c2c1CCC2,test_scaffolds
Cc1ncsc1C(=O)Nc1cc(N2CCCC2=O)ccc1Cl,test_scaffolds
Cc1cccc(-c2ncc(CNCCOc3nonc3C)cn2)c1,test_scaffolds
CCNC(=O)N1CCCC(C(=O)Nc2ccc(C)cn2)C1,test_scaffolds
CCCCNC(=O)N1CCCC(C(=O)Nc2ccc(C)cn2)C1,test_scaffolds
O=C(NCc1cccs1)NCc1nc(-c2ccccc2)cs1,test_scaffolds
COCC(=O)N1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
NC(=O)Nc1ccc(CNC(=O)Cc2c(F)cccc2Cl)cc1,test_scaffolds
NC(=O)Nc1ccc(CNC(=O)Cc2ccc(OC(F)F)cc2)cc1,test_scaffolds
Nc1nc(-c2nc(Cc3ccccc3Br)no2)n[nH]1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1ccc(NC(N)=O)cc1,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)NCC1CCOC1,test_scaffolds
Cc1cccc(NC(=O)Nc2cccc(CNC(=O)NC3CC3)c2)c1,test_scaffolds
CC(C)(C)c1nc(CN2CCN(C(=O)NC3CC3)CC2)cs1,test_scaffolds
CCCCNC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
COc1ccc(C(=O)N(C)C)cc1NC(=O)NC1CCCCC1,test_scaffolds
O=C(Nc1ccccc1CN1CCc2ccccc21)NC1CC1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)NC2CCCCC2)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NC2CCCCC2)cc1Cl,test_scaffolds
O=C(Nc1nccs1)C1CCCN(C(=O)NC2CCCCC2)C1,test_scaffolds
CCNC(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
CCNC(=O)N1CCCC(C(=O)Nc2ccc(Cl)cn2)C1,test_scaffolds
CN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)NC1CC1,test_scaffolds
CCC(NC(=O)Nc1ccccc1)c1ccc2c(c1)OCCO2,test_scaffolds
CC(=O)c1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
CCC(NC(=O)Nc1cccc(C#N)c1)c1ccc2c(c1)OCCO2,test_scaffolds
CCOCc1ccccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
CC(C)(C)C(=O)N1CCOc2ccc(NC(=O)NC3CC3)cc21,test_scaffolds
CCCCOc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(C(=O)NC(C)c2n[nH]c(=O)[nH]2)c1,test_scaffolds
Cc1cc(C(=O)N(Cc2ccsc2)CC2CCCO2)cc(=O)[nH]1,test_scaffolds
O=C(Nc1ccccc1)N1CCC(n2cc(-c3ccccn3)nn2)CC1,test_scaffolds
Cc1cc(C)n(CCC(=O)NCc2noc(C3CCCO3)n2)c(=O)n1,test_scaffolds
CSc1nnc(CN(C)Cc2ccccn2)n1CC1CCCO1,test_scaffolds
O=C(NCCCN1CCCC1=O)C1CCCN1C(=O)C1CCCCC1,test_scaffolds
Cc1ccc(NC(=O)c2ccccc2)c(NC(=O)c2cc(N)ccn2)c1,test_scaffolds
O=C(CCC(=O)NC1CCCC1)NCc1cc(-c2cccnc2)no1,test_scaffolds
CC(C)CN(Cc1ccsc1)C(=O)c1ccc(C#CC(C)(C)O)o1,test_scaffolds
CC(c1nc(C2CC2)no1)S(=O)(=O)c1ccc2ccccc2c1,test_scaffolds
Cc1ccc(-c2nnc(NC(=O)N(C)Cc3cccnc3)s2)cc1,test_scaffolds
CC(CO)CN(Cc1ccccc1)C(=O)c1cccn1C,test_scaffolds
Cc1nc(NCCc2nc(-c3cccnc3)no2)c2ccsc2n1,test_scaffolds
COc1cc2c(cc1-c1nc3c([nH]1)c(C1CC1)nn3C)OCO2,test_scaffolds
Cc1ccc(NC(=O)C(C)C)c(C(=O)N(C)Cc2ccn[nH]2)c1,test_scaffolds
CN(Cc1cn[nH]c1-c1ccc(F)cc1)C(=O)CCc1cccnc1,test_scaffolds
CCC(C)N(Cc1cccnc1)C(=O)c1ccc(COC)o1,test_scaffolds
O=C(CO)Nc1ccccc1OCCCc1ccccc1,test_scaffolds
CC(NC(=O)Cc1cn2ccsc2n1)C(=O)NCc1ccccc1,test_scaffolds
CC(NC(=O)CNC(=O)C1CCCC1)C(=O)NCc1ccccc1,test_scaffolds
O=C(Nc1cccc(N2CCCCC2)c1)c1cc(-c2cccnc2)on1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cccc(N2CCCCC2)c1,test_scaffolds
O=C(CCn1cncn1)Nc1cccc(N2CCCCC2)c1,test_scaffolds
O=C(CCC(=O)NC1CCCC1)NCc1cnc2ccccc2c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(C(=O)NCCc2c(C)n[nH]c2C)c1,test_scaffolds
CC(CNC(=O)CCNC(=O)c1ccccc1F)n1cncn1,test_scaffolds
CCC1=NC(=O)C2(CCN(c3ncnc4[nH]cnc34)CC2)N1,test_scaffolds
COCCN(Cc1cnn(C)c1)C(=O)Cc1ccc(Cl)cc1,test_scaffolds
CCC(C)N(Cc1ccsc1)C(=O)c1ccc(COC)o1,test_scaffolds
c1coc(CN(Cc2ccsc2)Cc2ccc3ccccc3n2)c1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)NC(C)CCN2CCOCC2)c1,test_scaffolds
C=C(C)COc1ccccc1C(=O)NCCc1c(C)n[nH]c1C,test_scaffolds
Cc1nc(NCCc2nc(C(C)C)no2)c2ccsc2n1,test_scaffolds
C=CCN(CC#Cc1ccccc1)C(=O)CCn1cncn1,test_scaffolds
CC(C)C(C)n1nccc1NC(=O)c1ccc(-n2cnnc2)nc1,test_scaffolds
O=C(NCCC(=O)N1CCCC1CO)c1ccc(F)cc1,test_scaffolds
CN(Cc1cccnc1)Cc1nc(Cc2cccc(F)c2)no1,test_scaffolds
CC(C)OC(=O)CCNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
NC(=O)CCCNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
COC(=O)NCC(=O)Nc1nc(-c2ccccc2)c(C(C)C)s1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)C2CCCN(C(=O)CC)C2)cc1,test_scaffolds
COCCN1CC(C(=O)Nc2cccc(N3CCCCC3)c2)CC1=O,test_scaffolds
CCN1CC(C(=O)Nc2cccc(N3CCCCC3)c2)CC1=O,test_scaffolds
Cc1nc(C)c(CC(=O)Nc2cccc(N3CCCCC3)c2)c(=O)[nH]1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(N3CCCCC3)c2)c1C,test_scaffolds
Cc1cnn(CCC(=O)Nc2cccc(N3CCCCC3)c2)c1,test_scaffolds
Cc1cnc(C(=O)N(C)CCc2ccc(F)cc2)cn1,test_scaffolds
CC(Cn1cccn1)NC(=O)CCC(=O)NC1CCCC1,test_scaffolds
CN(CCc1ccc(F)cc1)C(=O)C1COc2ccccc2O1,test_scaffolds
Cc1n[nH]c(C)c1CCNC(=O)CCn1c(C)cc2ccccc21,test_scaffolds
CCC(=O)Nc1cccc(OCC(=O)N2CCCCC2CCO)c1,test_scaffolds
O=C(CCCn1cnc2ccccc2c1=O)N1CCCCC1CCO,test_scaffolds
CN(CCc1ccc(F)cc1)C(=O)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
Cc1cnn(C(C)C2CC2)c1NC(=O)c1cnc(-c2cccnc2)nc1,test_scaffolds
COCCN(Cc1ccccn1)Cc1sccc1C,test_scaffolds
CCC(C(=O)N1CCNC(=O)C1)n1cc(C(C)=O)c2ccccc21,test_scaffolds
CCc1cnc(N2CCC(Cc3nnc(SC)n3C)CC2)nc1,test_scaffolds
C=CCN(Cc1ccccc1OCC)C(=O)c1ccnnc1,test_scaffolds
O=C(c1ccc2[nH]cnc2c1)N(Cc1ccccc1)Cc1nccs1,test_scaffolds
C=C(C)COc1cccc(C(=O)NCc2noc(C3CCCC3)n2)c1,test_scaffolds
CN(CCc1ccc(F)cc1)C(=O)c1ccc2c(c1)CCO2,test_scaffolds
CN(CCc1ccc(F)cc1)C(=O)Cn1ccccc1=O,test_scaffolds
CC(=O)Nc1ccc(Cl)c(C(=O)NCc2cnc(C)cn2)c1,test_scaffolds
Cc1c(C(=O)N(C)CCc2ccc(F)cc2)cnn1-c1ccccn1,test_scaffolds
CCC(CO)N(Cc1ccco1)C(=O)c1cccnc1NC,test_scaffolds
CCN(Cc1nc(COC)no1)C(=O)c1cc2cc(F)ccc2[nH]1,test_scaffolds
CN(CCc1ccc(F)cc1)C(=O)CC1OC(=O)c2ccccc21,test_scaffolds
CC(C)C(C)n1nccc1NC(=O)c1cnn2ccccc12,test_scaffolds
CCC(CO)N(Cc1ccccc1C)C(=O)c1ccc[nH]1,test_scaffolds
CN(CCc1ccc(F)cc1)C(=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
Cc1noc(C)c1CCC(=O)N(C)CCc1ccc(F)cc1,test_scaffolds
CN(CCc1ccc(F)cc1)C(=O)c1cn2cccnc2n1,test_scaffolds
Cc1noc(CCCC(=O)N(C)CCc2ccc(F)cc2)n1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(C)CCc3ccc(F)cc3)cc12,test_scaffolds
CCCNC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
O=C(c1cccnc1)N1CCN(CC2CC=CCC2)CC1,test_scaffolds
O=C(CSc1ccc(F)cc1)NCCNC(=O)c1ccccc1O,test_scaffolds
O=C(CSc1ccccc1)NCCNC(=O)c1ccccc1O,test_scaffolds
Cc1csc(=O)n1CC(=O)NCCNC(=O)c1ccccc1O,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCCNC(=O)c1ccccc1O,test_scaffolds
O=C(CCn1cncn1)NCC(c1ccc(F)cc1)N1CCOCC1,test_scaffolds
Cc1sc(=O)n(CC(=O)NCCNC(=O)c2ccccc2O)c1C,test_scaffolds
Cc1cnn(CCC(=O)NCCNC(=O)c2ccccc2O)c1,test_scaffolds
CCC(CC)n1nc(C)cc1NC(=O)c1ccco1,test_scaffolds
CCCc1nc(CN(CC)C(=O)c2ccc3c(c2)nnn3C)no1,test_scaffolds
COCc1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)N2CCC(C(C)O)CC2)cc1,test_scaffolds
Cc1nc(N2CCc3[nH]nc(C(C)C)c3C2)c2nc(C)oc2n1,test_scaffolds
Cc1cnn(C(C)C2CC2)c1NC(=O)CN1CCCC1=O,test_scaffolds
CCc1n[nH]c(SCC(=O)NCCC2=CCC3CC2C3(C)C)n1,test_scaffolds
Cc1ccncc1C(=O)N(Cc1ccco1)C(C)C(C)C,test_scaffolds
CCC(C)N(Cc1ccncc1)C(=O)c1csnn1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)NCCN(C)S(C)(=O)=O)cc2c1,test_scaffolds
Cc1nnc(SCC(=O)N(C)Cc2cc(C3CC3)[nH]n2)s1,test_scaffolds
CC(=O)N1CCC(CNC(=O)Nc2nc(C)n(C(C)C)n2)CC1,test_scaffolds
CCCn1nccc1C(=O)N1CCN(Cc2ccccc2CO)CC1,test_scaffolds
O=C(CC12CC3CC(CC(C3)C1)C2)NCc1noc(-c2ccco2)n1,test_scaffolds
Cc1ccnc(CC(C)N(C)C(=O)c2cc3cccnc3nc2C)c1,test_scaffolds
CC(=O)NCCC(=O)N1CCN(Cc2ccccc2CO)CC1,test_scaffolds
Cc1ccc(CCNC(=O)Nc2nc(C)n(C(C)C)n2)o1,test_scaffolds
Cc1c(C(=O)N(C)C(C)c2ccon2)sc2ncn(C)c(=O)c12,test_scaffolds
COc1ccc(CCNCc2c[nH]nc2-c2ccc(F)cc2)cc1O,test_scaffolds
Cc1nnc(N(C)C2CCCCC2C)c(C#N)c1C,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
COC(C)C(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
Cc1nc(C)c(C(=O)Nc2n[nH]c3ccccc23)s1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)Nc1ccc(N2CCc3ccccc32)cc1,test_scaffolds
Cc1cnn(Cc2cccc(F)c2)c1NC(=O)c1cc2ccccn2n1,test_scaffolds
Cc1cnccc1CN(C)C(=O)CC12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1ccsc1CN(CC(C)C)C(=O)c1ccncc1Cl,test_scaffolds
CCCN(Cc1cccc(Cl)c1)C(=O)Cc1ccccn1,test_scaffolds
COc1cc(OC)c(OC)cc1CN(C(=O)c1cccn1C)C(C)C,test_scaffolds
CCN(Cc1noc(C)n1)C(=O)c1cccc(-c2ccc(O)cc2)c1,test_scaffolds
CCNc1ncc(C(=O)N(Cc2ccc(SC)cc2)C2CC2)cn1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)N2CCCC2c2nc(C)no2)c1,test_scaffolds
CNS(=O)(=O)CCNC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
C=CCn1cc(CN2CCN(CCn3cncn3)CC2)c(C)n1,test_scaffolds
Cc1ccc(C(=O)NC2CC=CCC2C(N)=O)cc1NC(=O)C1CC1,test_scaffolds
COc1cccc(C(C)NC(=O)CCC(=O)NC2CCCC2)c1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)CCC(F)(F)F)C(C)C2=O)c1,test_scaffolds
O=C(Cn1cncn1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1,test_scaffolds
Cc1ccc2c(C(=O)NC(C)Cc3ccncc3)cc(C)nc2c1,test_scaffolds
Cc1ccc(CN(C(=O)C(C)Cn2cncn2)C2CCCC2)s1,test_scaffolds
CCCc1cc(C(=O)N(Cc2ccccn2)Cc2ccco2)[nH]n1,test_scaffolds
C=CCN(Cc1ccccn1)C(=O)CCn1c(C)cc(C)nc1=O,test_scaffolds
CC(=O)NCC(=O)N1CCN(Cc2cccc(C)c2)CC1,test_scaffolds
C=CCNc1ccccc1C(=O)N(C)Cc1ccn[nH]1,test_scaffolds
CC(Cc1ccsc1)NCc1c[nH]nc1-c1ccc(F)cc1,test_scaffolds
COc1cc(CCNc2ncnc3oc(C)nc23)ccc1O,test_scaffolds
Cc1c2c(cc3c4c(c(=O)oc13)CCC4)CN(Cc1ccco1)CO2,test_scaffolds
Cc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccco1)CO3,test_scaffolds
CCc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccco1)CO3,test_scaffolds
CCc1cc(=O)oc2c3c(ccc12)OCN(Cc1ccco1)C3,test_scaffolds
Cc1cc(=O)oc2c3c(ccc12)OCN(Cc1ccco1)C3,test_scaffolds
Cc1nn(C)c2ncc(C(=O)NC(C(N)=O)c3ccccc3)cc12,test_scaffolds
c1ccc2c(NC3CC3)nc(-c3ccncc3)nc2c1,test_scaffolds
CCC(=O)N1CCCC(C(=O)NCc2cc(Cl)ccc2OC)C1,test_scaffolds
Cc1cccc(C)c1OCCCNC(=O)c1cnccn1,test_scaffolds
Cc1cnc(C(=O)NCCCOc2c(C)cccc2C)cn1,test_scaffolds
Cc1cccc(C)c1OCCCNC(=O)c1cc(C(N)=O)cs1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)NCCn2nc(C)c(CC)c2C)c1,test_scaffolds
CCc1ccc(CN(C)C(=O)CCNC(=O)c2ccccc2F)nc1,test_scaffolds
COCCN(Cc1cnn(C)c1)C(=O)Cc1cc(F)cc(F)c1,test_scaffolds
Cc1ccccc1C1CCCN1C(=O)c1ccc(OCC(N)=O)cc1,test_scaffolds
CCC=CCC(=O)N1CCN(Cc2ccccc2CO)CC1,test_scaffolds
COc1ccc(CC(=O)N(Cc2c(C)nn(C)c2C)C(C)C)cc1C,test_scaffolds
Cc1ccc(CN(C(=O)c2cc(N)ccn2)C2CCCC2)s1,test_scaffolds
CN(Cc1cn[nH]c1-c1ccc(F)cc1)C(=O)c1ccc2nccn2c1,test_scaffolds
C=CCn1cc(CN(C)Cc2nc(-c3ccncc3)no2)c(C)n1,test_scaffolds
Cc1cnn(CC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)c1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)NC(C)c3ncn[nH]3)cc2c1,test_scaffolds
Cc1cc(C(=O)N(C)C)c2c(Br)cccc2n1,test_scaffolds
Cc1cccc(Cn2nc(C)cc2NC(=O)C2CCOC2)c1,test_scaffolds
COCCN(Cc1cccs1)C(=O)c1ccncc1Cl,test_scaffolds
C#CCN(Cc1ccc(C)cc1)C(=O)CCC(=O)NC1CCCC1,test_scaffolds
C=C(C)COc1cccc(CN2CCN(C(=O)C3CCCO3)CC2)c1,test_scaffolds
O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1ccc2cc[nH]c2c1,test_scaffolds
CCOc1ccc(-c2csc(NC(=O)C(C)OC)n2)cc1,test_scaffolds
CCCC(=O)N1CCCC1C(=O)Oc1cccc(NC(=O)C2CC2)c1,test_scaffolds
O=C(NC1CCC2(CC1)OCCO2)c1cc(Cl)cc2cccnc12,test_scaffolds
CCNC(=O)C1(NC(=O)c2ccc3cc[nH]c3c2)CCCCC1,test_scaffolds
CC1=Nc2nc(CCCO)nn2C(c2cccnc2)C1C(N)=O,test_scaffolds
COc1ccc(-n2cnnc2SCC(=O)Oc2ccccc2)cc1,test_scaffolds
COc1cccc(CNS(=O)(=O)N2CCOCC2)c1,test_scaffolds
O=S(=O)(NCCC12CC3CC(CC(C3)C1)C2)N1CCOCC1,test_scaffolds
O=C(NCCN1CCNC1=O)c1ccc(CSc2ncccn2)o1,test_scaffolds
Cc1cc(C(=O)OCCc2scnc2C)c2c(C)nn(C)c2n1,test_scaffolds
Cc1cc(C)c(C)c(C(=O)NCc2ccnn2C)c1C,test_scaffolds
Cc1nc(NCC(C)c2ccccc2)c2nc(C)oc2n1,test_scaffolds
CCCN(CC#Cc1ccccc1)C(=O)CSc1n[nH]c(N)n1,test_scaffolds
COc1cc(OC)c2nc(NCCC(C)CO)cc(C)c2c1,test_scaffolds
COC(C(=O)N(Cc1c(C)nn(C)c1C)C(C)C)c1ccccc1,test_scaffolds
COCc1ccc(C(=O)Nc2ccnn2C(C)C(C)C)o1,test_scaffolds
CC1CC=CCC1COC(=O)c1cnc2ccccn2c1=O,test_scaffolds
Cc1cc(C)c2c(C(=O)NCC3CCOCC3)cc(C)nc2c1,test_scaffolds
Cc1nc(NC(=O)NCCN2CCCC2=O)nn1C(C)C,test_scaffolds
CC(CCc1ccco1)NS(=O)(=O)N1CCOCC1,test_scaffolds
C=CCN(Cc1ccc(C)s1)C(=O)COc1ccccc1O,test_scaffolds
CCc1nnc(CN(CC)C(=O)c2cc3cc(C)ccc3nc2C)o1,test_scaffolds
CCC(C)N(Cc1ccsc1)C(=O)c1cnn(CC)c1,test_scaffolds
CCCc1cc(C(=O)N2CCCC(C(=O)NCCCO)C2)[nH]n1,test_scaffolds
O=C(c1cccnc1SCC=Cc1ccccc1)N1CC=CC1,test_scaffolds
CCCCN(Cc1ccco1)C(=O)c1ccc(C#N)nc1,test_scaffolds
COC1CCC(C(=O)N(CC=Cc2ccccc2)CCO)CC1,test_scaffolds
CCC(C)N(Cc1sccc1C)C(=O)c1cc(N)ccn1,test_scaffolds
CCn1cc(CN(C)C(=O)c2cc3cc(C)ccc3nc2C)c(C)n1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)NCc2snnc2C)c1,test_scaffolds
Cc1csc(=O)n1CCC(=O)Nc1ccn(C)n1,test_scaffolds
O=C(OCC1CCCCC1)c1cnc2ccccn2c1=O,test_scaffolds
CN(C(=O)c1ccn(C)c(=O)c1)C(c1ccccc1)c1ccccn1,test_scaffolds
CN(C)c1ccc(C(=O)N(C)C(c2ccccc2)c2ccccn2)cn1,test_scaffolds
CN(C)c1cc(C(=O)N(C)C(c2ccccc2)c2ccccn2)ccn1,test_scaffolds
O=C(Nc1ccccc1)NC1CCN(C(=O)C2CC3CCC2C3)CC1,test_scaffolds
CC(=O)N(C)CC(=O)Nc1ccc(OCc2nccn2C)cc1,test_scaffolds
CN(C)C(=O)COc1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
COC(C)C(=O)N=c1[nH]c2ccccc2n1-c1ccccc1,test_scaffolds
COC(C)C(=O)N=c1[nH]c2ccccc2n1C1CCCCC1,test_scaffolds
COC(=O)NCC(=O)N=c1[nH]c2ccccc2n1-c1ccccc1,test_scaffolds
NC(=O)CCOc1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)CSc1nc2ccccc2n1C,test_scaffolds
Cc1sc(CNC(=O)c2ccco2)nc1-c1ccc(Cl)cc1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)Cn1nc(-c2ccco2)oc1=O,test_scaffolds
COCCCC(=O)NCc1nc(-c2ccc(Cl)cc2)c(C)s1,test_scaffolds
N#Cc1ccccc1Oc1ccc(NC(=O)c2ccncc2)cc1,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1ccc(Oc2ccccc2C#N)cc1,test_scaffolds
CCCC1CCC(NC(=O)CNC(=O)c2ccsc2)CC1,test_scaffolds
CC(C)OCCCNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
CCCC1CCC(NC(=O)Cn2c(=O)cnc3ccccc32)CC1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)c1cccnc1N1CCCC1,test_scaffolds
Cc1cc(SCC(=O)N(C)Cc2cnn(C)c2)nc2ccccc12,test_scaffolds
CCCC1CCC(NC(=O)c2ccn(C)c(=O)c2)CC1,test_scaffolds
O=C(Cc1ccccc1Cl)N1CCN(Cc2cscn2)CC1,test_scaffolds
Cc1ccccc1CC(=O)N1CCN(Cc2cscn2)CC1,test_scaffolds
Cc1ccc(CC(=O)N2CCN(Cc3cscn3)CC2)cc1,test_scaffolds
N#Cc1ccc(CCC(=O)N2CCN(Cc3cscn3)CC2)cc1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)N1CCN(Cc2cscn2)CC1,test_scaffolds
O=C(Cc1ccc2c(c1)OCO2)N1CCN(Cc2cscn2)CC1,test_scaffolds
O=C(N1CCN(Cc2cscn2)CC1)C1(c2ccc(F)cc2)CC1,test_scaffolds
COc1ccc(C)cc1CC(=O)N1CCN(Cc2cscn2)CC1,test_scaffolds
CCC(C)C(NC(=O)CC1CCCO1)c1nc2ccccc2[nH]1,test_scaffolds
CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
Cc1ncsc1C(=O)Nc1cc(Cl)ccc1-n1cccn1,test_scaffolds
Cc1ncc(CN(C)C(=O)c2sc(-c3ncccn3)nc2C)s1,test_scaffolds
Cc1ncsc1C(=O)Nc1cccc(Cl)c1-n1cccn1,test_scaffolds
COC(=O)N(C)CC(=O)Nc1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
Cn1cc(CCC(=O)N2CCN(Cc3cscn3)CC2)cn1,test_scaffolds
CC(=O)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
COC(=O)NCC(=O)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
Cc1nc(C)c(C(=O)NCC2(c3cccc(F)c3)CCOCC2)s1,test_scaffolds
COC(=O)C1(NC(=O)CCC(=O)c2ccccc2)CCCCC1,test_scaffolds
O=C(CCn1cncn1)Nc1ccccc1SCC(F)(F)F,test_scaffolds
CC(=O)c1cc(Cl)ccc1OCc1noc(C)n1,test_scaffolds
COc1ccc(OC(C)C(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
C#Cc1cccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1,test_scaffolds
O=C(NC1CCOc2c(Cl)cccc21)c1ccccc1O,test_scaffolds
CN(C)c1ccc(C(=O)NC2CCOc3c(Cl)cccc32)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NC2CCOc3c(Cl)cccc32)cc1,test_scaffolds
CC(C)(C)OC(=O)NCCCC(=O)Nc1cnc2ccccc2c1,test_scaffolds
CN(C)c1cccc(C(=O)NC2CCOc3c(Cl)cccc32)c1,test_scaffolds
C#Cc1cccc(NC(=O)Cc2ccc3c(c2)CCO3)c1,test_scaffolds
O=C(NC1CCOc2c(Cl)cccc21)c1ccc(O)c(Cl)c1,test_scaffolds
Cn1c(=O)ccn(CC(=O)NC2CCOc3c(Cl)cccc32)c1=O,test_scaffolds
CCC(NC(=O)c1cc(Br)c[nH]1)c1ccccc1,test_scaffolds
O=C(NCc1ccc(F)cc1F)c1cc(Br)c[nH]1,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc(F)cc1F,test_scaffolds
N#Cc1ccc(CNC(=O)Cc2cccc(F)c2)cc1,test_scaffolds
Cc1occc1CN(C)C(=O)c1cccc(Cl)c1Cl,test_scaffolds
Cc1occc1CN(C)C(=O)C(c1ccccc1)c1ccccc1,test_scaffolds
COc1cc(C(=O)N(C)Cc2ccoc2C)ccc1OC(C)C,test_scaffolds
Cc1occc1CN(C)C(=O)c1cc(F)ccc1F,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc(Cl)cc1F,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCc2cc(N)ccc21,test_scaffolds
COC(=O)c1cccc2c1CCCN2C(=O)c1ccc(OC)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1n[nH]c2ccccc12,test_scaffolds
O=C(NCCOCCO)c1sccc1-n1cccc1,test_scaffolds
CC(=O)Nc1ccc(CNC(C)C(=O)NCc2ccccc2)cc1,test_scaffolds
COCCN1C(=O)c2ccccc2NC1c1cccnc1,test_scaffolds
O=C(NCc1ccccn1)N1CCCC1c1ccc(F)cc1,test_scaffolds
CCOc1ccc(C(=O)N(C)Cc2ccoc2C)cn1,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc(OC(F)F)cc1,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)N(C)Cc2ccoc2C)c1,test_scaffolds
O=C(Cc1ccsc1)N(CCO)C1CCCCC1,test_scaffolds
O=C(c1ccc[nH]c1=O)N(CCO)C1CCCCC1,test_scaffolds
O=C(C1CC2C=CC1C2)N(CCO)C1CCCCC1,test_scaffolds
Cc1nc(CC(=O)NCC2CCCC(C)C2)cs1,test_scaffolds
O=C(NCc1cccc(C(=O)NCc2ccco2)c1)c1ccncc1,test_scaffolds
CC1CCCC(CNC(=O)CC(O)(c2nccn2C)C(F)(F)F)C1,test_scaffolds
CC1CCCC(CNC(=O)c2cccc(NC(=O)C3CCCO3)c2)C1,test_scaffolds
OC(CNCc1cccc(Cl)c1)c1cccs1,test_scaffolds
CC1CCCC(CNC(=O)c2cccc(NC(=O)C3CC3)c2)C1,test_scaffolds
CC1CCCC(CNC(=O)Cc2csc(NC(=O)C(C)C)n2)C1,test_scaffolds
CC1CCCC(CNC(=O)CC2OC(=O)c3ccccc32)C1,test_scaffolds
O=C(Cn1ccccc1=O)N1CCCC1CCc1ccccc1,test_scaffolds
CC1CCCC(CNC(=O)CSc2nncs2)C1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCC1CCCC(C)C1,test_scaffolds
CC1CCCC(CNC(=O)c2ccc(CSc3nccn3C)o2)C1,test_scaffolds
CC1CCCC(CNC(=O)Cc2csc(C(C)C)n2)C1,test_scaffolds
CC1CCCC(CNC(=O)Cc2csc(N3CCNC3=O)n2)C1,test_scaffolds
CCc1nc(CC(=O)NCC2CCCC(C)C2)cs1,test_scaffolds
Cc1cnn(CCC(=O)NCC2CCCC(C)C2)c1,test_scaffolds
Cc1nc(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cs1,test_scaffolds
Cc1sc2nc(-c3ccc(-n4cccn4)nc3)[nH]c(=O)c2c1C,test_scaffolds
COc1ccc(C(=O)Cc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1,test_scaffolds
Cc1sc2nc(CC(=O)c3ccccc3F)[nH]c(=O)c2c1C,test_scaffolds
Cc1cc(C(=O)N(C)Cc2c(C)nn(-c3ccccc3C)c2C)on1,test_scaffolds
CCc1c(C)sc2nc(-c3ccc(-n4cccn4)nc3)[nH]c(=O)c12,test_scaffolds
CCc1c(C)sc2nc(CC(=O)c3cccc(OC)c3)[nH]c(=O)c12,test_scaffolds
CCc1c(C)sc2nc(CC(=O)c3ccccc3OC)[nH]c(=O)c12,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
COc1cccc(CCNC(=O)C2(c3ccc(F)cc3)CC2)c1OC,test_scaffolds
CC(C)COCCNC(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
CC(C)COCCNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
CNC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,test_scaffolds
CC(C)NC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,test_scaffolds
O=c1[nH]c(COCC(F)(F)F)nc2sc3c(c12)CCCCC3,test_scaffolds
O=C(Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3)NC1CCCC1,test_scaffolds
COCC(C)NC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,test_scaffolds
Cc1csc(Cc2nc3scc(-c4ccco4)c3c(=O)[nH]2)n1,test_scaffolds
COC(=O)c1ccnc(N2CCCN(C(=O)CC3C=CCC3)CC2)c1,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N1CCCC1c1ccccn1,test_scaffolds
COc1cc(C(=O)N2CCCC2c2ccccn2)cc(OC)c1OC,test_scaffolds
N#Cc1ccc(C(=O)N2CCCC2c2ccccn2)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)N2CCCC2c2ccccn2)c1,test_scaffolds
CN(C)c1cccc(C(=O)N2CCCC2c2ccccn2)c1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCCC2c2ccccn2)cc1,test_scaffolds
Cc1oc(-c2ccccc2)nc1CC(=O)N1CCCC1c1ccccn1,test_scaffolds
O=C(Cc1cn2ccsc2n1)N1CCCC1c1ccccn1,test_scaffolds
O=C(Cc1ccc2c(c1)OCCO2)N1CCCC1c1ccccn1,test_scaffolds
O=C(CCc1ccccc1O)N1CCCC1c1ccccn1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)CCn2cncn2)c1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)CCCc2ccccc2)c1,test_scaffolds
COc1ccc(CCC(=O)N2CCCC2c2ccccn2)cc1Cl,test_scaffolds
CCOc1ccccc1C(=O)N1CCCC1C(=O)N(C)CC1CC1,test_scaffolds
O=C(C1CCCN(c2cnccn2)C1)N1CCCC1c1ccccn1,test_scaffolds
O=C(C1CCCN(c2ncccn2)C1)N1CCCC1c1ccccn1,test_scaffolds
CN(CC1CC1)C(=O)c1ccc(SCc2cccnc2)cc1,test_scaffolds
O=C(c1ccc(-c2cnco2)cc1)N1CCCC1c1ccccn1,test_scaffolds
O=C(CCCc1nc2ccccc2[nH]1)N1CCCC1c1ccccn1,test_scaffolds
CC1CC1C(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1,test_scaffolds
O=C(c1ccccc1Cl)N1CCCN(C(=O)C2CC2)CC1,test_scaffolds
CC(NC1=NS(=O)(=O)c2ccccc21)C(=O)OC1CCCCC1,test_scaffolds
O=C(CCn1cncn1)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COc1ccccc1N1CCN(Cc2nc3ccccc3o2)CC1,test_scaffolds
Oc1ccc(N2CCN(Cc3nc4ccccc4o3)CC2)cc1,test_scaffolds
Fc1ccccc1N1CCN(Cc2nc3ccccc3o2)CC1,test_scaffolds
Oc1ccccc1N1CCN(Cc2nc3ccccc3o2)CC1,test_scaffolds
O=C(c1ccccc1)N1CCCC1c1ccc(F)cc1,test_scaffolds
O=C(c1ccc(F)cc1F)N1CCCC1c1ccc(F)cc1,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCCC2c2ccc(F)cc2)cc1,test_scaffolds
O=C(c1cc(F)cc(F)c1)N1CCCC1c1ccc(F)cc1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(OC(F)F)c(F)c1,test_scaffolds
Fc1ccc(N2CCN(Cc3ccoc3)CC2)cc1,test_scaffolds
Fc1ccccc1N1CCN(Cc2ccoc2)CC1,test_scaffolds
Clc1ccccc1N1CCN(Cc2ccoc2)CC1,test_scaffolds
Cc1ccccc1N1CCN(Cc2ccoc2)CC1,test_scaffolds
Clc1ccc(N2CCN(Cc3ccoc3)CC2)cc1,test_scaffolds
Clc1cccc(N2CCN(Cc3ccoc3)CC2)c1,test_scaffolds
O=C(CCNC(=O)c1ccco1)OC1CCCCCC1,test_scaffolds
O=C(OC1CCCCCC1)c1cccc(-n2cnnn2)c1,test_scaffolds
O=C(CCn1cncn1)Nc1ccc(OC(F)F)c(F)c1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1F,test_scaffolds
CNC(=O)C(NC(=O)c1cc(C(C)=O)cn1C)c1ccccc1,test_scaffolds
CCCC(=O)Nc1cccc(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
CCN(CC)S(=O)(=O)N1CCN(C(=O)CC2C=CCC2)CC1,test_scaffolds
O=C(CCn1cncn1)N1CCC(c2ccc(O)cc2)CC1,test_scaffolds
NC(=O)Nc1ccc(NC(=O)CCOc2ccccc2F)cc1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)OCCCc2ccncc2)c1,test_scaffolds
Cc1nc(C2(NC(=O)c3ccc(-n4cccn4)cc3)CCCC2)no1,test_scaffolds
COc1ccc(CC(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)cc1,test_scaffolds
Cc1ccc(-n2cnnc2SCC(=O)Oc2ccccc2F)cc1,test_scaffolds
Cc1ccc(-n2cnnc2SCC(=O)Oc2ccccc2C)cc1,test_scaffolds
Cc1ccc(-n2cnnc2SCC(=O)Oc2ccc(F)cc2)cc1,test_scaffolds
Cc1ccc(-n2cnnc2SCC(=O)Oc2cccc(F)c2)cc1,test_scaffolds
O=C(NC1CCCC1)c1ccc(-n2cccn2)nc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C2CCCCC2)c(Cl)c1,test_scaffolds
O=C(NCCc1nc2ccccc2s1)c1ccc(-n2ccnc2)nc1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)C3(C#N)CCCC3)CC2)cc1F,test_scaffolds
O=C(Nc1ccc(Cl)c(C(=O)NC2CC2)c1)c1ccncc1,test_scaffolds
Cn1ccc(C(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)cc1=O,test_scaffolds
Cn1cc(CCC(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)cn1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(C(=O)NCC(C)C)cc1,test_scaffolds
O=C(Nc1ccccc1F)c1cnc2sccn2c1=O,test_scaffolds
CCC(C)n1nccc1NC(=O)Cc1cc2c(cc1Cl)OCCO2,test_scaffolds
C=C(C)COc1ccccc1C(=O)NCc1ccnn1C,test_scaffolds
COc1cc(C(=O)N(C)C(C)Cc2cc(C)ccn2)ccn1,test_scaffolds
CC(C)(NC(=O)c1cccs1)C(=O)NCCSc1cn[nH]n1,test_scaffolds
Cc1oc(-c2ccccc2Cl)cc1C(=O)NCCN1CCNC1=O,test_scaffolds
CCNc1ncc(C(=O)Nc2ccc(NC(=O)CC)c(Cl)c2)cn1,test_scaffolds
CCC(C)N(Cc1ccsc1)C(=O)C1CCC(OC)CC1,test_scaffolds
CCC(CO)N(Cc1ccco1)C(=O)Cn1cc(C)c(=O)[nH]c1=O,test_scaffolds
N#CCCCOc1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
COCCOc1cccc(NC(=O)c2cc(-c3ccccc3)on2)c1,test_scaffolds
COCCOc1cccc(NC(=O)c2sccc2-n2cnnn2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)cc1F,test_scaffolds
Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(CCNC(=O)c1ccc(F)cc1)NCc1cnc2ccccn12,test_scaffolds
O=C(c1ccccn1)N(CCO)CCSc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(NC2(C(=O)NCc3c(C)n[nH]c3C)CCCC2)cc1,test_scaffolds
Cc1nnc(SCC(=O)NCc2cn3c(n2)SCC3)s1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(C(=O)NCCSc2ncn[nH]2)c1,test_scaffolds
O=C(Nc1ccccc1CN1CCc2ccccc21)c1cnns1,test_scaffolds
CCCNC(=O)c1ccc(Cl)cc1NC(=O)c1cnns1,test_scaffolds
Cn1nc(C(=O)Nc2ccc(C(=O)NC3CCCC3)cc2)ccc1=O,test_scaffolds
CCCOc1ccc(Cl)cc1NC(=O)CCn1cncn1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCCC1C1CCCCC1,test_scaffolds
O=C1CCC(C(=O)N2CCCC2C2CCCCC2)CN1,test_scaffolds
COc1cccc(N2CCN(C(C)C(=O)Nc3nccs3)CC2)c1,test_scaffolds
Cc1cc(C)cc(OCCNC(=O)CNC(=O)C2CCCC2)c1,test_scaffolds
Cc1cc(C)cc(OCCNC(=O)c2cnc3[nH]nc(C)c3c2)c1,test_scaffolds
O=C(COc1ccccc1)N1CCCN(C(=O)c2cccs2)CC1,test_scaffolds
CCN(C(=O)c1ccc2[nH]cnc2c1)C(C)c1cc2ccccc2o1,test_scaffolds
CCN(C(=O)c1cc(C(C)=O)c[nH]1)C(C)c1cc2ccccc2o1,test_scaffolds
CCN(C(=O)CNC(=O)C1CCCC1)C(C)c1cc2ccccc2o1,test_scaffolds
CCN(C(=O)CSc1nncs1)C(C)c1cc2ccccc2o1,test_scaffolds
COc1ccc(CC2CCCN2C(=O)c2cc(C)no2)cc1,test_scaffolds
COc1ccc(-n2ccc(CNC(=O)CCn3cc(C)cn3)n2)cc1,test_scaffolds
CCOc1cc(C)ccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
CCOc1cc(C)ccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
CCOc1cc(C)ccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
CCOc1cc(C)ccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
CCOc1cc(C)ccc1NC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
CCCOc1cc(C)ccc1NC(=O)CCn1cncn1,test_scaffolds
O=C(NCc1ccc(Cn2ccccc2=O)cc1)C1CC=CCC1,test_scaffolds
O=C(NCc1ccc(Cn2ccccc2=O)cc1)c1ccc(=O)[nH]c1,test_scaffolds
Cc1noc(C)c1CC(=O)NCCNC(=O)c1ccc(F)cc1,test_scaffolds
Cc1csc(=O)n1CC(=O)NCCNC(=O)c1ccc(F)cc1,test_scaffolds
O=C(NCCNC(=O)c1cn2cccnc2n1)c1ccc(F)cc1,test_scaffolds
Cc1cnn(CCC(=O)NCCNC(=O)c2ccc(F)cc2)c1,test_scaffolds
CN(C(=O)CSc1ccncc1)C1Cc2ccccc2C1,test_scaffolds
CN(C(=O)c1ccnc(-n2ccnc2)c1)C1Cc2ccccc2C1,test_scaffolds
CN(C(=O)c1ccc(-n2cccc2)cc1)C1Cc2ccccc2C1,test_scaffolds
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)C1Cc2ccccc2C1,test_scaffolds
O=C(NC1CCC(OCC(F)(F)F)CC1)c1ccc(=O)[nH]c1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)Cn2c(C)csc2=O)cc1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)CCc2ccncc2)cc1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
O=C(c1ccc(Cl)cc1)N1CCN(CCc2cccs2)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCN(CCc3cccs3)CC2)cc1,test_scaffolds
CC(NC(=O)Cn1cncn1)c1cccc(OCc2ccccn2)c1,test_scaffolds
CC(NC(=O)Cn1cnnn1)c1cccc(OCc2ccccn2)c1,test_scaffolds
O=C(c1ccco1)N1CCCN(S(=O)(=O)c2ccccc2)CC1,test_scaffolds
Cc1ccoc1C(=O)N1CCCN(S(=O)(=O)c2ccccc2)CC1,test_scaffolds
Cn1cc(C(=O)N2CCCN(S(=O)(=O)c3ccccc3)CC2)cn1,test_scaffolds
CC1CC1C(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1,test_scaffolds
O=C(c1ccc(Cl)cc1)N1CCCN(C(=O)C2CC2)CC1,test_scaffolds
O=C(NCc1ccc(OCc2ccccn2)cc1)c1cnccn1,test_scaffolds
O=C(NCc1ccc(OCc2ccccn2)cc1)C1CCC1,test_scaffolds
Cc1cnc(C(=O)NCc2ccc(OCc3ccccn3)cc2)cn1,test_scaffolds
Cc1ccc(NC(=O)c2cc(C)n[nH]2)c(OCC2CCCO2)c1,test_scaffolds
CC1CC1C(=O)N1CCCN(C(=O)c2cccc(Cl)c2)CC1,test_scaffolds
O=C(c1cccc(Cl)c1)N1CCCN(C(=O)C2CC2)CC1,test_scaffolds
COc1ccc(CC(=O)NC2CCc3cc(F)ccc32)cc1OC,test_scaffolds
CC(=O)N1CCC(C(=O)NC2CCc3cc(F)ccc32)CC1,test_scaffolds
Cc1noc(CCCC(=O)NC2CCc3cc(F)ccc32)n1,test_scaffolds
Cc1sc(=O)n(CC(=O)NC2CCc3cc(F)ccc32)c1C,test_scaffolds
O=C(NCc1cccc(N2CCCCC2=O)c1)C1CCCC1,test_scaffolds
COC(C)C(=O)N1CCC(CCc2ccccc2)CC1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NC(C)c3ccccc3C(F)(F)F)cc12,test_scaffolds
COc1ccccc1CN(C(=O)c1ccc(=O)n(C)n1)C1CC1,test_scaffolds
COc1ccccc1CN(C(=O)c1cnc(C)cn1)C1CC1,test_scaffolds
CC1CN(c2ccccc2NC(=O)C2CCC2)CC(C)O1,test_scaffolds
O=C(NC1CCc2c(F)cccc21)c1ccc2c(c1)OCO2,test_scaffolds
O=C(Cc1ccc(F)cc1)NC1CCc2c(F)cccc21,test_scaffolds
COc1cccc(CC(=O)NC2CCc3c(F)cccc32)c1,test_scaffolds
COc1ccccc1CC(=O)NC1CCc2c(F)cccc21,test_scaffolds
O=C(Cc1ccccc1F)NC1CCc2c(F)cccc21,test_scaffolds
O=C(Cc1cccc(F)c1)NC1CCc2c(F)cccc21,test_scaffolds
Cc1csc(=O)n1CCC(=O)NC1CCc2c(F)cccc21,test_scaffolds
Cc1csc(=O)n1CC(=O)NC1CCc2c(F)cccc21,test_scaffolds
O=C(NC1CCc2c(F)cccc21)C1CCN(CC(F)(F)F)CC1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NC1CCc2c(F)cccc21,test_scaffolds
O=C(NC1CCc2c(F)cccc21)C1CC(=O)N(C2CCCC2)C1,test_scaffolds
Cc1cc(C(=O)NC2CCc3c(F)cccc32)c2c(C)nn(C)c2n1,test_scaffolds
Cc1cccc(C(=O)NC2CCc3c(F)cccc32)n1,test_scaffolds
CC(C)(C)C(=O)N1CCC(C(=O)NC2CCc3c(F)cccc32)CC1,test_scaffolds
CC1CN(c2ccccc2NC(=O)CCc2cccnc2)CC(C)O1,test_scaffolds
CC1CN(c2ccccc2NC(=O)c2ccn(C)c(=O)c2)CC(C)O1,test_scaffolds
CC1CN(c2ccccc2NC(=O)CCC2CCCO2)CC(C)O1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(C(=O)NC(C)(C)CC)cc1,test_scaffolds
CCC(C)(C)NC(=O)c1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
CNC(=O)c1cc(NC(=O)c2ccc3cc[nH]c3c2)ccc1Cl,test_scaffolds
O=C(NC1CCc2c(F)cccc21)c1cc(=O)c2ccccc2o1,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)NC1CCc2c(F)cccc21,test_scaffolds
O=C(COCCOc1ccccc1)NC1CCc2c(F)cccc21,test_scaffolds
O=C(NC1CCc2c(F)cccc21)c1ccc(N2CCOC2=O)cc1,test_scaffolds
O=C(NC1CCc2c(F)cccc21)c1ccn(-c2ccccc2)n1,test_scaffolds
CC(C)c1noc(CCCC(=O)NC2CCc3c(F)cccc32)n1,test_scaffolds
CN(C)C(=O)N1CCC(C(=O)NC2CCc3c(F)cccc32)CC1,test_scaffolds
Cc1nc(C)c(CC(=O)NC2CCc3c(F)cccc32)c(=O)[nH]1,test_scaffolds
CCCc1noc(CCCC(=O)NC2CCc3c(F)cccc32)n1,test_scaffolds
O=C(NCc1ccccc1-n1ccnc1)c1ccc2[nH]cnc2c1,test_scaffolds
Cc1cc(C)n2nc(C(=O)NCc3ccccc3-n3ccnc3)nc2n1,test_scaffolds
Cc1cc(C(=O)NCc2ccccc2-n2ccnc2)c(C)n1C(C)C,test_scaffolds
O=C(NCc1ccccc1-n1ccnc1)c1ccc(=O)[nH]c1,test_scaffolds
Cn1cc(C(=O)NCc2ccccc2-n2ccnc2)cn1,test_scaffolds
Cn1cc(C(=O)NCc2ccccc2-n2ccnc2)c(C(F)(F)F)n1,test_scaffolds
CC(COc1ccc(F)cc1F)NC(=O)c1ccc2[nH]cnc2c1,test_scaffolds
Cc1noc(C)c1CC(=O)NC(C)COc1ccc(F)cc1F,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NC(C)COc3ccc(F)cc3F)cc12,test_scaffolds
CC(CCc1ccc(OC(C)C)cc1)NC(=O)C1COCCO1,test_scaffolds
COCCOc1cc(C)ccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
C#Cc1cccc(NC(=O)CNC(=O)COc2cccc(OC)c2)c1,test_scaffolds
Cc1ccc(C)c(OC2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)c1,test_scaffolds
CC(=O)N1CCCC1C(=O)N1CCC(Oc2cc(C)ccc2C)CC1,test_scaffolds
Cc1ccc(C)c(OC2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)c1,test_scaffolds
Cc1ccc(C)c(OC2CCN(C(=O)Cn3ccccc3=O)CC2)c1,test_scaffolds
COc1ccc(CC(=O)NC2CCc3c(Cl)cccc32)cc1OC,test_scaffolds
CC(=O)N1CCC(C(=O)NC2CCc3c(Cl)cccc32)CC1,test_scaffolds
O=C(COCCOc1ccccc1)NC1CCc2c(Cl)cccc21,test_scaffolds
CC(C)c1noc(CCCC(=O)NC2CCc3c(Cl)cccc32)n1,test_scaffolds
Cc1sc(=O)n(CC(=O)NC2CCc3c(Cl)cccc32)c1C,test_scaffolds
O=C(CC1C=CCC1)Nc1ccc(C(=O)NCc2ccccc2)cc1,test_scaffolds
Cc1cccc(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)n1,test_scaffolds
O=C(NCc1nn(-c2ccccc2)c2c1CCC2)C1COCCO1,test_scaffolds
C=CCOc1cccc(NC(=O)Cn2c(C)csc2=O)c1,test_scaffolds
C=CCOc1cccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
C=CCOc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
COCCOc1ccc(NC(=O)Cn2ccc3ccccc32)cc1F,test_scaffolds
COCCOc1ccc(NC(=O)Cn2c(C)csc2=O)cc1F,test_scaffolds
COCCOc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1F,test_scaffolds
O=C(Nc1ccc(C(=O)N2CCOCC2)c(Cl)c1)c1ccccn1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(C(=O)N(C)c3ccccc3)c2)cn1,test_scaffolds
Cc1csc(=O)n1CC(=O)NC1CCc2cc(Cl)ccc21,test_scaffolds
CC(C)N(Cc1ccccn1)C(=O)Cc1ccc(-n2cnnn2)cc1,test_scaffolds
Cc1sc(=O)n(CC(=O)NC2CCc3cc(Cl)ccc32)c1C,test_scaffolds
N#Cc1cccnc1N1CCCN(C(=O)C2CCC(=O)NC2)CC1,test_scaffolds
N#Cc1cccnc1N1CCCN(C(=O)c2ccc3[nH]cnc3c2)CC1,test_scaffolds
O=C(CCn1cncn1)Nc1cccc(C(=O)N2CCCCC2)c1,test_scaffolds
N#Cc1cccnc1N1CCCN(C(=O)CC2C=CCC2)CC1,test_scaffolds
N#Cc1cccnc1N1CCCN(C(=O)c2ccc3cc[nH]c3c2)CC1,test_scaffolds
CC(C(=O)N1CCCN(c2ncccc2C#N)CC1)n1cncn1,test_scaffolds
N#Cc1cccnc1N1CCCN(C(=O)C2COCCO2)CC1,test_scaffolds
Cc1cnn(CCC(=O)N2CCCN(c3ncccc3C#N)CC2)c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NC(C)c3ccc(F)c(Cl)c3)cc12,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(SC)cc2)cc1,test_scaffolds
Cc1cccc(OCCC(=O)N(C)c2ccc(F)cc2)c1,test_scaffolds
CN(C(=O)c1ccc2c(c1)NC(=O)CO2)c1ccc(F)cc1,test_scaffolds
CN(C(=O)c1ccc(NC(=O)c2ccco2)s1)c1ccc(F)cc1,test_scaffolds
CN(C(=O)CCCc1ccccc1)c1ccc(F)cc1,test_scaffolds
Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)C1CCCO1,test_scaffolds
Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)c1ccncc1,test_scaffolds
Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)c1cccs1,test_scaffolds
Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)CC1C=CCC1,test_scaffolds
Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)c1ccsc1,test_scaffolds
CC1CCCCN1C(=O)c1ccc(NC(=O)Cc2cccs2)cc1,test_scaffolds
Cc1ccsc1C(=O)Nc1ccc(C(=O)N2CCCCC2C)cc1,test_scaffolds
CC1CCCCN1C(=O)c1ccc(NC(=O)c2ccsc2)cc1,test_scaffolds
CC1CCCCN1C(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccc(C(=O)NC(C)C)cc2)c1,test_scaffolds
CC(C)NC(=O)c1ccc(NC(=O)CCOc2ccccc2F)cc1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(C(=O)NC(C)C)cc1,test_scaffolds
CC(C)NC(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
Cc1cnn(CCC(=O)N2CCCN(c3nc(C)cs3)CC2)c1,test_scaffolds
Cc1nc(C)c(C(=O)NCC2(c3ccccc3C)CCOCC2)s1,test_scaffolds
Cc1ccccc1C1(CNC(=O)c2scnc2C)CCOCC1,test_scaffolds
Cc1ccccc1C1(CNC(=O)CCc2cccnc2)CCOCC1,test_scaffolds
COC(=O)NCC(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
O=C(c1n[nH]c2ccccc12)N1CCC(Oc2ccccc2)CC1,test_scaffolds
O=C(NCC(=O)N1CCC(Oc2ccccc2)CC1)c1cccs1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)C2CCCCC2)c(C)c1,test_scaffolds
CCCn1nc(C(=O)N2CCC(Oc3ccccc3)CC2)ccc1=O,test_scaffolds
CCNC(=O)c1ccc(NC(=O)CCOc2cccc(C)c2)c(C)c1,test_scaffolds
CC(=O)N1CCC(C(=O)N2CCC(Oc3ccccc3)CC2)CC1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)CCOc2ccccc2)c(C)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)CCOc2ccccc2F)c(C)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)CCc2c(C)noc2C)c(C)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)Cn2c(C)csc2=O)c(C)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)on2)c(C)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)CCOc2ccc(F)cc2)c(C)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)c(C)c1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccccc1OCC(C)C,test_scaffolds
CC(C)COc1ccccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
CCOc1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
CCCOc1ccc(NC(=O)Cn2c(C)csc2=O)cc1Cl,test_scaffolds
CCCOc1ccc(NC(=O)CCn2cncn2)cc1Cl,test_scaffolds
N#Cc1cccc(NC(=O)c2cccc(NC(=O)c3ccsc3)c2)c1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C#N)c3)c2)on1,test_scaffolds
CC(=O)c1cc(C(=O)NCCOc2cccc3ccccc23)n(C)c1,test_scaffolds
O=C(Cn1cnnn1)N1CCCC1c1ccccc1Cl,test_scaffolds
N#Cc1cccc(C(=O)N2CCCC2c2ccccc2Cl)c1,test_scaffolds
Cc1cnc(C(=O)N2CCCC2c2ccccc2Cl)cn1,test_scaffolds
CC(=O)Nc1cccc(C(=O)N2CCCC2c2ccccc2Cl)c1,test_scaffolds
N#Cc1ccc(C(=O)N2CCCC2c2ccccc2Cl)cc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N1CCCC1c1ccccc1Cl,test_scaffolds
O=C(CCn1cncn1)N1CCCC1c1ccccc1Cl,test_scaffolds
O=C(CCC1CCCO1)N1CCCC1c1ccccc1Cl,test_scaffolds
Cc1ccccc1C1CCCN1C(=O)c1ccccc1,test_scaffolds
Cc1ccccc1C1CCCN1C(=O)c1cccc(F)c1,test_scaffolds
Cc1ccccc1C1CCCN1C(=O)Cc1c(C)nn(C)c1C,test_scaffolds
CC(=O)Nc1cc(C(=O)N2CCCC2c2ccccc2C)ccc1C,test_scaffolds
O=C(NCCC(=O)N1CCOCC1)c1cc(Cl)cc2cccnc12,test_scaffolds
O=C(CCn1cncn1)N1CCCC1c1cccc(Br)c1,test_scaffolds
Cc1cc(C)n(CC(=O)N2CCC(N3CCNC3=O)CC2)n1,test_scaffolds
O=C(Cn1ccc(C(F)(F)F)n1)N1CCC(N2CCNC2=O)CC1,test_scaffolds
Cc1cc(C(=O)N2CCC(N3CCNC3=O)CC2)nn1C(C)(C)C,test_scaffolds
Cc1ccc(CC(=O)N2CCC(N3CCNC3=O)CC2)cn1,test_scaffolds
Cn1cc(CCC(=O)N2CCC(N3CCNC3=O)CC2)cn1,test_scaffolds
O=C(Cc1ccccc1Cl)Nc1ccc(CN2CCOC2=O)cc1,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1ccc(CN2CCOC2=O)cc1,test_scaffolds
COc1ccccc1CC(=O)Nc1ccc(CN2CCOC2=O)cc1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)Nc1ccc(CN2CCOC2=O)cc1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)Nc1ccc(CN2CCOC2=O)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1ccc(CN2CCOC2=O)cc1,test_scaffolds
Cc1ccccc1CC(=O)Nc1ccc(CN2CCOC2=O)cc1,test_scaffolds
O=C(Cc1ccccc1F)Nc1ccc(CN2CCOC2=O)cc1,test_scaffolds
COc1cccc(CC(=O)Nc2ccc(CN3CCOC3=O)cc2)c1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(CN2CCOC2=O)cc1,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc(CN3CCOC3=O)cc2)cc1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc(CN3CCOC3=O)cc2)cc1,test_scaffolds
O=C(c1cnccn1)N(Cc1ccccn1)c1ccc(Cl)cc1,test_scaffolds
Cc1cnc(C(=O)N(Cc2ccccn2)c2ccc(Cl)cc2)cn1,test_scaffolds
O=C(Nc1cccc(-c2nc(C3CC3)no2)c1)c1cccnc1,test_scaffolds
CN(C)C(=O)C(NC(=O)c1cc2c(s1)CCC2)c1ccccc1,test_scaffolds
CN(C)C(=O)C(NC(=O)C1(C)CC1(Cl)Cl)c1ccccc1,test_scaffolds
Cn1nc(C(=O)N(Cc2cccnc2)CC2CCCO2)ccc1=O,test_scaffolds
O=C(c1ccc2c(c1)CCO2)N(Cc1cccnc1)CC1CCCO1,test_scaffolds
CC(C)N1CC(C(=O)N(Cc2cccnc2)CC2CCCO2)CC1=O,test_scaffolds
CN1CC(C(=O)N(Cc2cccnc2)CC2CCCO2)CC1=O,test_scaffolds
O=C(c1cnccn1)N(Cc1ccc(Cl)c(Cl)c1)C1CC1,test_scaffolds
Cc1cnc(C(=O)N(Cc2ccc(Cl)c(Cl)c2)C2CC2)cn1,test_scaffolds
O=C(c1ccoc1)N(Cc1ccc(Cl)c(Cl)c1)C1CC1,test_scaffolds
CC(C)CNC(=O)c1ccc(NC(=O)CCn2cncn2)cc1Cl,test_scaffolds
CC(C)CNC(=O)c1ccc(NC(=O)c2cnns2)cc1Cl,test_scaffolds
CCOc1ccc(NC(=O)CCNC(=O)c2cccs2)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)CCc2c(C)noc2C)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)Cn2c(C)csc2=O)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)CCNC(=O)c2ccsc2)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)CCn2cncn2)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)C2CCN(c3ncccn3)CC2)c(C)c1,test_scaffolds
CC(=O)NC(C(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1)C(C)C,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)COc3ccccc3)CC2)c(C)o1,test_scaffolds
CCCCCC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
CCCC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
CCC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)CNC(=O)C(C)(C)C)CC2)c(C)o1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)c(C)o1,test_scaffolds
COCCOCC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
CCCC(C)C(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)CCC(C)C)CC2)c(C)o1,test_scaffolds
CCC(C)C(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
CC(=O)N(C)CC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)CCOCC(C)C)CC2)c(C)o1,test_scaffolds
CCOCCCC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
COCCCC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)COC3CCCCC3)CC2)c(C)o1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)c3cnns3)CC2)c(C)o1,test_scaffolds
COC(C)C(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1ccc(C(CNC(=O)CCn2cncn2)N2CCOCC2)cc1,test_scaffolds
Cc1ccc(C(CNC(=O)C2CCC(=O)NC2)N2CCOCC2)cc1,test_scaffolds
COc1cc(C)ccc1NC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,test_scaffolds
COc1cc(C)ccc1NC(=O)CCOc1ccccc1OC,test_scaffolds
COc1cc(C)ccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
COc1cc(C)ccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
COc1cc(C)ccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
COc1cc(C)ccc1NC(=O)Cc1c(C)nn(-c2ccccc2)c1C,test_scaffolds
COc1cc(C)ccc1NC(=O)CCn1cnc2ccccc2c1=O,test_scaffolds
COc1cc(C)ccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1,test_scaffolds
COc1cc(C)ccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
COc1cc(C)ccc1NC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2ccc(C)cc2OC)c1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)Cn2c(C)csc2=O)cc1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)Cn2c(C)cc3ccccc32)cc1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
Cc1cc(C(=O)NC2(c3ccc(Br)cc3)CCC2)no1,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2C(=O)N(C)C2CCCCC2)no1,test_scaffolds
Cn1nc(C(=O)N(CC2CCCCC2)C2CC2)ccc1=O,test_scaffolds
O=C(C1CCCO1)N(CC1CCCCC1)C1CC1,test_scaffolds
CN1CCC(C(=O)N(CC2CCCCC2)C2CC2)CC1=O,test_scaffolds
CN(C)c1ccc(C(=O)N(CC2CCCCC2)C2CC2)cn1,test_scaffolds
CCCc1noc(CNc2ccccc2C(=O)NC2CC2)n1,test_scaffolds
O=C(NCc1cccc(NC(=O)C2CCCC2)c1)c1cnns1,test_scaffolds
O=C(Nc1cccc(CNC(=O)C2CC2)c1)c1cccc(F)c1,test_scaffolds
CC1CC1C(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1,test_scaffolds
c1ccc(Cc2noc(CNc3ccc(-n4cncn4)cc3)n2)cc1,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
Cc1ccc(NCc2nc(Cc3ccccc3)no2)cc1-n1cnnn1,test_scaffolds
Cc1c(NCc2nc(-c3cccs3)no2)cccc1C(N)=O,test_scaffolds
Cc1nnnn1-c1cccc(NCc2nc(Cc3ccccc3)no2)c1,test_scaffolds
CNC(=O)c1cc(Cl)ccc1NCc1nc(-c2cccs2)no1,test_scaffolds
CNC(=O)c1cc(Cl)ccc1NCC(=O)NCC1CCCCC1,test_scaffolds
COc1ccc(C(=O)N(C)C)cc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
COc1ccc(C(=O)N(C)C)cc1NC(=O)CCCc1ccccc1,test_scaffolds
CC(NC(=O)CNc1ccc(-n2nccn2)cc1)C1CC1,test_scaffolds
CC(C)Cc1noc(CNc2ccc(-n3nccn3)cc2)n1,test_scaffolds
c1cnn(-c2ccc(NCc3nc(C4CC4)no3)cc2)n1,test_scaffolds
CC1CCCN(C(=O)CNc2ccc(-n3nccn3)cc2)C1,test_scaffolds
CC1CCCCN1C(=O)CNc1ccc(-n2nccn2)cc1,test_scaffolds
Cc1cc(NC(=O)CNc2ccccc2Oc2ncccc2C#N)on1,test_scaffolds
Cc1noc(CNc2cccc(C)c2C(=O)N2CCCC2)n1,test_scaffolds
Cc1cccc(NCc2c(C)noc2C)c1C(=O)N1CCCC1,test_scaffolds
COCc1ccccc1NCc1nc(-c2cccs2)no1,test_scaffolds
CC(=O)c1cc(C(=O)NCc2ccc(OCC(C)C)cc2)n(C)c1,test_scaffolds
NC(=O)c1cc(NCC(=O)NC2CCCCCC2)ccc1F,test_scaffolds
CN(C(=O)CNc1ccccc1-n1cccn1)C1(C#N)CCCCC1,test_scaffolds
CC1CCC(N(C)C(=O)CNc2ccccc2-n2cccn2)CC1,test_scaffolds
Cc1ccc(N(C)C(=O)CCNC(=O)c2cccs2)c(C)c1,test_scaffolds
Cc1ccc(N(C)C(=O)CCNC(=O)c2ccsc2)c(C)c1,test_scaffolds
O=C(CNc1ccccc1-n1cccn1)Nc1ccc2c(c1)OCO2,test_scaffolds
CN(C(=O)CNc1ccccc1-n1cccn1)C1CCCCC1,test_scaffolds
CC1CCCCC1NC(=O)CNc1ccccc1-n1cccn1,test_scaffolds
Cc1ccc(N(C)C(=O)CCn2cnc3ccccc3c2=O)c(C)c1,test_scaffolds
Cc1ccc(N(C)C(=O)CN(C)S(=O)(=O)c2ccccc2)c(C)c1,test_scaffolds
Cc1cc(CNc2cc(Cl)ccc2C(=O)N2CCCCC2)no1,test_scaffolds
CN(CCCOc1ccc(Cl)cc1)C(=O)c1cnn(C)c1,test_scaffolds
CCCNC(=O)c1cccc(NCc2nc(-c3cccs3)no2)c1,test_scaffolds
COc1ccccc1OCCN(C)C(=O)c1cc(C(C)=O)cn1C,test_scaffolds
CNC(=O)c1cccc(NCc2nc(-c3cccs3)no2)c1C,test_scaffolds
CNC(=O)c1cccc(NCC(=O)NCC2CCCCC2)c1C,test_scaffolds
Cc1ccc(-n2cnnn2)cc1NCc1nc(Cc2ccccc2)no1,test_scaffolds
CNC(=O)COc1ccc(CNC(=O)Cc2cccc(F)c2)cc1,test_scaffolds
CNC(=O)COc1ccc(CNC(=O)Cc2ccccc2Cl)cc1,test_scaffolds
Cc1ccc(C(=O)NC2CC2)cc1NCc1cc(=O)n2ccccc2n1,test_scaffolds
Cc1noc(CNc2cc(C(=O)NC3CC3)ccc2C)n1,test_scaffolds
Cc1ccc(C(=O)NC2CC2)cc1NCc1nc(CC(C)C)no1,test_scaffolds
CCCc1noc(CNc2cc(C(=O)NC3CC3)ccc2C)n1,test_scaffolds
Cc1ccc(C(=O)NC2CC2)cc1NCc1ccccc1F,test_scaffolds
Cc1ccc(C(=O)NC2CC2)cc1NCc1ccccc1C#N,test_scaffolds
Cc1ccc(C(=O)NC2CC2)cc1NCc1ccc(C#N)cc1,test_scaffolds
Cc1ccc(C(=O)NC2CC2)cc1NCC(=O)NC1(C#N)CCCC1,test_scaffolds
CC(=O)Nc1cc(NCc2nc(-c3cccs3)no2)ccc1C,test_scaffolds
CC(=O)Nc1cc(NCC(=O)NCC2CCCCC2)ccc1C,test_scaffolds
O=C(CCn1cncn1)N1CCCC1c1ccc(Br)cc1,test_scaffolds
O=C(c1ccc(NCc2cccc3ccccc23)cc1)N1CCOCC1,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCCC2c2cccc(F)c2)cc1,test_scaffolds
N#Cc1cccc(C(=O)N2CCCC2c2cccc(F)c2)c1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)N2CCCC2c2cccc(F)c2)c1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCCC1c1cccc(F)c1,test_scaffolds
O=C(c1ccccc1F)N1CCCC1c1cccc(F)c1,test_scaffolds
Cc1ccc(C(=O)N2CCCC2c2cccc(F)c2)cc1,test_scaffolds
N#Cc1ccc(C(=O)N2CCCC2c2cccc(F)c2)cc1,test_scaffolds
O=C(c1ccccc1)N1CCCC1c1cccc(F)c1,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2cccc(F)c2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CCCC2c2cccc(F)c2)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)N2CCCC2c2cccc(F)c2)c1,test_scaffolds
O=C(NCCC(=O)N1CCCC1c1cccc(F)c1)c1cccs1,test_scaffolds
CC(=O)Nc1cccc(C(=O)N2CCCC2c2cccc(F)c2)c1,test_scaffolds
COCc1ccc(C(=O)N2CCCC2c2cccc(F)c2)cc1,test_scaffolds
O=C(c1cc(F)ccc1F)N1CCCC1c1cccc(F)c1,test_scaffolds
CC(=O)NCc1ccc(C(=O)N2CCCC2c2cccc(F)c2)cc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N1CCCC1c1cccc(F)c1,test_scaffolds
CCOc1cc(C(=O)N2CCCC2c2cccc(F)c2)ccc1OC,test_scaffolds
Cc1nn(C)c2sc(C(=O)N3CCCC3c3cccc(F)c3)cc12,test_scaffolds
O=C(CCn1cncn1)N1CCCC1c1cccc(F)c1,test_scaffolds
O=C(c1cn(-c2ccccc2)nn1)N1CCCC1c1cccc(F)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)N2CCCC2c2cccc(F)c2)ccc1C,test_scaffolds
CCC(=O)Nc1cccc(C(=O)N2CCCC2c2cccc(F)c2)c1,test_scaffolds
Cc1noc(CNc2ccc(Cl)cc2C(=O)N2CCCC2)n1,test_scaffolds
CCCc1noc(CNc2ccc(Cl)cc2C(=O)N2CCCC2)n1,test_scaffolds
Cc1ccccc1OCCCN(C)C(=O)c1cnn(C)c1,test_scaffolds
CN(CCCOc1cccc(Cl)c1)C(=O)c1cnn(C)c1,test_scaffolds
Cc1noc(CNc2ccc(F)c(NC(=O)Cc3ccccc3)c2)n1,test_scaffolds
COC(=O)Nc1cccc(NCc2nc(-c3cccs3)no2)c1,test_scaffolds
COC(=O)Nc1cccc(NCC(=O)NCC2CCCCC2)c1,test_scaffolds
CC(C)NC(=O)c1ccc(NCc2nc(-c3cccs3)no2)cc1,test_scaffolds
CNC(=O)c1ccc(Cl)cc1NCc1nc(-c2cccs2)no1,test_scaffolds
COc1ccc(C(=O)N(C)C)cc1NCC(=O)NCC1CCCCC1,test_scaffolds
C=CCN(Cc1ccc(OC)cc1)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
C=CCN(Cc1ccc(OC)cc1)C(=O)Cc1c(C)nn(C)c1C,test_scaffolds
C=CCN(Cc1ccc(OC)cc1)C(=O)C1CCCN(C(=O)CC)C1,test_scaffolds
CNC(=O)c1ccc(NCc2nc(-c3cccs3)no2)cc1Cl,test_scaffolds
CNC(=O)c1ccc(NCC(=O)NCC2CCCCC2)cc1Cl,test_scaffolds
Cc1ccc(C)c(N(C)C(=O)CCOc2ccccc2)c1,test_scaffolds
Cc1cccc(N(C)C(=O)CCn2cnc3c(C)cccc3c2=O)c1C,test_scaffolds
Cc1cccc(N(C)C(=O)CCn2cnc3ccccc3c2=O)c1C,test_scaffolds
Cc1cc(C)cc(N(C)C(=O)c2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
CNC(=O)C1CN(Cc2ccccc2OC(C)C)c2ccccc2O1,test_scaffolds
O=C1CCC(C(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)CN1,test_scaffolds
CC(C)Oc1ccccc1CN1CCN(S(N)(=O)=O)CC1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCc2c(C)noc2C)cc1Cl,test_scaffolds
CNC(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1Cl,test_scaffolds
COc1cccc(OCC(=O)N2CCC(OCC(C)C)CC2)c1,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2CCC(OCC(C)C)CC2)cc1,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCC(OCC(C)C)CC2)cc1,test_scaffolds
CCCn1nc(C(=O)N2CCC(OCC(C)C)CC2)ccc1=O,test_scaffolds
Cc1cccc(OCC(=O)N2CCC(OCC(C)C)CC2)c1,test_scaffolds
CC(C)COC1CCN(C(=O)COc2ccccc2Cl)CC1,test_scaffolds
CC(C)COC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,test_scaffolds
CC(C)COC1CCN(C(=O)COc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(OCC(C)C)CC2)cc1C,test_scaffolds
CC(C)COC1CCN(C(=O)C(C)Oc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1cc(C)n2nc(C(=O)N3CCC(OCC(C)C)CC3)nc2n1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)N2CCC(OCC(C)C)CC2)s1,test_scaffolds
CC(C)COC1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCC(OCC(C)C)CC1,test_scaffolds
CC(C)COC1CCN(C(=O)COc2ccc(F)cc2)CC1,test_scaffolds
CC(C)COC1CCN(C(=O)c2ccn(C)c(=O)c2)CC1,test_scaffolds
Cc1cc(C(=O)NCc2ccc(N(C)c3ccccc3)c(F)c2)on1,test_scaffolds
CCOc1ccc(NC(=O)c2sccc2-n2cnnn2)cc1F,test_scaffolds
CCOc1ccc(NC(=O)CCn2cncn2)cc1F,test_scaffolds
CCOc1ccc(NC(=O)C2CCN(c3ncccn3)CC2)cc1F,test_scaffolds
CSc1ncc(C(=O)NCC2CCCOC2)n1-c1ccc(F)cc1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)NCC1CCCOC1,test_scaffolds
CC1CCN(C(=O)c2ccccc2NC(=O)c2cnccn2)CC1,test_scaffolds
Cc1cnc(C(=O)Nc2ccccc2C(=O)N2CCC(C)CC2)cn1,test_scaffolds
CC1CCN(C(=O)c2ccccc2NC(=O)CCn2cncn2)CC1,test_scaffolds
Cc1noc(C(C)N2CCN(C(=O)c3ccc(C)s3)CC2)n1,test_scaffolds
CCc1noc(C(C)N2CCN(C(=O)c3ccc(C)s3)CC2)n1,test_scaffolds
COCCN(C)C(=O)c1cc2ccccc2n1Cc1ccccc1,test_scaffolds
COCCN(C)C(=O)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
COc1cccc(Oc2ccc(NC(=O)c3ccncc3)cc2)c1,test_scaffolds
CC(=O)c1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1,test_scaffolds
Cc1cccc(OS(=O)(=O)c2cccc3cnccc23)c1,test_scaffolds
O=C(NC(c1ccc(F)cc1)C1CCCO1)c1ccncc1,test_scaffolds
O=C(CCc1cccnc1)NC(c1ccc(F)cc1)C1CCCO1,test_scaffolds
Cn1ccc(C(=O)NC(c2ccc(F)cc2)C2CCCO2)cc1=O,test_scaffolds
CN(C)c1ccc(C(=O)NC(c2ccc(F)cc2)C2CCCO2)cn1,test_scaffolds
Cn1cc(CCC(=O)NC(c2ccc(F)cc2)C2CCCO2)cn1,test_scaffolds
COc1c(F)cc(NC(=O)c2cccc(NC(=O)C3CC3)c2)cc1F,test_scaffolds
COc1c(F)cc(NC(=O)CCNC(=O)c2cccs2)cc1F,test_scaffolds
COc1c(F)cc(NC(=O)CCOc2ccccc2)cc1F,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cc(F)c(OC)c(F)c1,test_scaffolds
COc1c(F)cc(NC(=O)CCOc2ccccc2F)cc1F,test_scaffolds
COc1c(F)cc(NC(=O)CCc2c(C)noc2C)cc1F,test_scaffolds
COc1c(F)cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1F,test_scaffolds
COc1c(F)cc(NC(=O)c2sccc2-n2cnnn2)cc1F,test_scaffolds
O=C(NCC(F)(F)F)c1cc(Cl)cc2cccnc12,test_scaffolds
CCC(=O)c1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1,test_scaffolds
COc1c(F)cc(NC(=O)C2CCN(c3ncccn3)CC2)cc1F,test_scaffolds
COc1c(F)cc(NC(=O)c2ccc3cc[nH]c3c2)cc1F,test_scaffolds
CCOc1ccccc1OS(=O)(=O)c1cccc2cnccc12,test_scaffolds
CCOc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2cc(Cl)ccc2Cl)cn1,test_scaffolds
NC(=O)c1ccccc1OS(=O)(=O)c1cccc2cnccc12,test_scaffolds
CC(=O)c1cc(Cl)ccc1OS(=O)(=O)c1cnn(C)c1,test_scaffolds
Cc1cc(C(C)(C)C)ccc1OS(=O)(=O)c1cnn(C)c1,test_scaffolds
O=C(Cn1nnc(-c2ccccc2)n1)Nc1cccc2c1OCCO2,test_scaffolds
CCN(CC)C(=O)Cc1csc(-c2ccco2)n1,test_scaffolds
O=C(Nc1cccc2c1OCCO2)C1(c2cccc(F)c2)CCC1,test_scaffolds
CC(C)(C)n1nc(C(=O)Nc2cccc3c2OCCO3)cc1C1CC1,test_scaffolds
COc1cc(C)ccc1OS(=O)(=O)c1cccc2cnccc12,test_scaffolds
COCCc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1cccc(OC(F)(F)F)c1,test_scaffolds
CNC(=O)C(C)NC(=O)c1c2c(nc3ccc(C)cc13)CCCC2,test_scaffolds
CNC(=O)C(C)NC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
CCC(NC(=O)COc1cccc(OC)c1)c1cccs1,test_scaffolds
CCC(NC(=O)CC1OC(=O)c2ccccc21)c1cccs1,test_scaffolds
Cc1ccc(OCC(=O)Nc2ccccc2Cn2cncn2)cc1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1Cn1cncn1,test_scaffolds
Cc1cccc(OCC(=O)Nc2ccccc2Cn2cncn2)c1,test_scaffolds
CC(C)(C)c1nnc(NC(=O)c2ccccc2S(C)(=O)=O)s1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)c(O)c1,test_scaffolds
Cc1ccc(OCC(=O)Nc2nnc(C(C)(C)C)s2)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2nnc(C(C)(C)C)s2)c1,test_scaffolds
CCOc1ccccc1OCC(=O)Nc1nnc(C(C)(C)C)s1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1OC,test_scaffolds
O=C(Cn1ccccc1=O)N1CCC(Oc2ccccc2)CC1,test_scaffolds
CC(C)(C)c1nnc(NC(=O)c2ccccc2OCC(N)=O)s1,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1,test_scaffolds
O=C(CCc1cccnc1)N1CCC(Oc2ccccc2)CC1,test_scaffolds
Cc1noc(C)c1CCC(=O)N1CCC(Oc2ccccc2)CC1,test_scaffolds
CC(Oc1ccccc1C#N)C(=O)Nc1nnc(C(C)(C)C)s1,test_scaffolds
Cc1cnn(CCC(=O)N2CCC(Oc3ccccc3)CC2)c1,test_scaffolds
CCCOC(=O)c1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Nc2nnc(C(C)(C)C)s2)c1,test_scaffolds
COC(=O)c1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
NC(=O)C1CCCN(C(=O)c2ccc(OCC3CC3)cc2)C1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2-c2ccccc2)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(C(N)=O)c2)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)c1C,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1C(F)(F)F,test_scaffolds
COC(=O)c1ccc(F)c(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2OC(F)(F)F)c1C,test_scaffolds
CCOc1ccccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2OC(F)F)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)NC2CC3CCC2(C)C3(C)C)c1C,test_scaffolds
CCc1nc(CC(=O)Nc2ccc(C(=O)NC3CC3)cc2)cs1,test_scaffolds
C=CCNC(=O)c1ccccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2C(C)C)c1C,test_scaffolds
CCC(C)(C)NC(=O)c1cnc2ccc(Br)cn2c1=O,test_scaffolds
CN(C(=O)c1ccnc(-n2cncn2)c1)C1CCCc2ccccc21,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
O=C(NCc1cccnc1-n1ccnc1)c1c[nH]c2ccccc12,test_scaffolds
CC(=O)c1ccccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
COc1ccc2c(ccn2CC(=O)N(C)c2ccc(C(N)=O)cc2)c1,test_scaffolds
N#Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)c(Cl)c1,test_scaffolds
Cn1cc(S(=O)(=O)NC(c2ccccc2)c2ccco2)cn1,test_scaffolds
CCCOc1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c(C)c1,test_scaffolds
CCCOc1ccc(NC(=O)CCn2cncn2)c(C)c1,test_scaffolds
Cc1ccc(C)n1-c1c(C(=O)NCc2nncn2C)cnn1C,test_scaffolds
CCN(C(=O)Cn1c(C)c(C)sc1=O)c1ccccc1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(F)c(C(N)=O)c2)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2C(=O)N(C)C)c1C,test_scaffolds
C=C(C)CN(CC)C(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
CCC1CCCN(C(=O)c2ccn(-c3ccc(OC)cc3)n2)C1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2C(=O)NC(C)C)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(C(N)=O)c2C)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2OC(C)C)c1C,test_scaffolds
COCc1ccccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
CC(C)c1ccsc1C(=O)Nc1ccc(S(C)(=O)=O)nc1,test_scaffolds
Cc1cc(C2CCCN2C(=O)CN(C)c2ccc(Cl)cn2)on1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
Cc1cccc(C2CCCN2C(=O)Cn2cnnn2)c1,test_scaffolds
CC(=O)NCc1ccc(C(=O)N2CCCC2c2cccc(C)c2)cc1,test_scaffolds
Cc1cccc(C2CCCN2C(=O)CCn2cncn2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)N2CCCC2c2cccc(C)c2)ccc1C,test_scaffolds
CCc1ccc(S(=O)(=O)N2CCNC(=O)CC2)s1,test_scaffolds
Cc1ccc(C(N)=O)c(OS(=O)(=O)c2cccc3cnccc23)c1,test_scaffolds
COc1ccc2cc(CNS(=O)(=O)c3cnn(C)c3)ccc2c1,test_scaffolds
O=C(NCCOc1ccc2c(c1)CCC2)c1cnccn1,test_scaffolds
O=C(NCCOc1ccc2c(c1)CCC2)c1cc(=O)c2ccccc2o1,test_scaffolds
CCNC(=O)c1ccc(C)c(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cc(C(N)=O)cc(F)c2C)c1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(Cl)c2N(C)C)c1C,test_scaffolds
CC(C)Sc1ccccc1C(=O)NCCc1cnn(C)c1,test_scaffolds
CC(NC(N)=O)C(=O)Nc1ccc(OCc2nccn2C)cc1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2OCCC(N)=O)c1C,test_scaffolds
CCOc1cc(F)ccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
O=C(c1ccnc(-n2cncn2)c1)N1CCCc2cc(Cl)ccc21,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)N2CCCc3cc(F)ccc32)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)N2CCC(C)c3ccccc32)ccc1F,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)N2CCC(C)c3ccccc32)c1,test_scaffolds
Cc1cc(C(=O)NC(C)c2sc(C)nc2C)c2c(C)noc2n1,test_scaffolds
COc1ccc(CC(=O)N(Cc2cnn(C)c2)C(C)C)cc1,test_scaffolds
COc1cccc(SCC(=O)N(Cc2cnn(C)c2)C(C)C)c1,test_scaffolds
COc1ccc(SC(C)C(=O)N(Cc2cnn(C)c2)C(C)C)cc1,test_scaffolds
CCCCOc1ccccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
O=C(CCn1nnc2ccccc2c1=O)N1CCCC1C1CCCC1,test_scaffolds
O=C(CCc1nc(-c2ccncc2)no1)N1CCCC1C1CCCC1,test_scaffolds
O=C(c1ccc(Cn2cccn2)cc1)N1CCCC1C1CCCC1,test_scaffolds
CN(CC(=O)N1CCCC1C1CCCC1)C(=O)c1cccs1,test_scaffolds
O=C(c1cc(-c2cccnc2)on1)N1CCCC1C1CCCC1,test_scaffolds
COc1ccc(NC(=O)CCn2cncn2)cc1C,test_scaffolds
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccoc3)CC2)cn1,test_scaffolds
COc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1C,test_scaffolds
O=C(Nc1ccc(CCN2CCOCC2)cc1)C1CCC1,test_scaffolds
O=C(COC1CCCC1)Nc1ccc(CCN2CCOCC2)cc1,test_scaffolds
Cn1cc(S(=O)(=O)NCc2cccc(NC(=O)C3CCC3)c2)cn1,test_scaffolds
Cn1cc(S(=O)(=O)NCCNc2ccc(C(F)(F)F)cn2)cn1,test_scaffolds
Cn1cc(S(=O)(=O)NCCc2ccsc2)cn1,test_scaffolds
CNC(=O)c1cccc(OS(=O)(=O)c2cccc3cnccc23)c1,test_scaffolds
NC(=O)c1cccc(OS(=O)(=O)c2cccc3cnccc23)c1,test_scaffolds
COC(=O)C(c1ccc(Cl)cc1)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
CN(C)C(=O)c1cccc(OS(=O)(=O)c2cnn(C)c2)c1,test_scaffolds
Cn1cc(S(=O)(=O)N2CCCCc3ccccc32)cc1C(N)=O,test_scaffolds
CNC(=O)c1cc(S(=O)(=O)N2CCCCc3ccccc32)cn1C,test_scaffolds
O=S(=O)(N1CCOCC1)N1CCC1c1ccccc1,test_scaffolds
O=S(=O)(Cc1ccccc1)NC1CCN(c2ncccn2)CC1,test_scaffolds
CCCc1c(C(=O)Nc2cccnc2)[nH]c(C)c1C(=O)OC,test_scaffolds
CC(C)CCNC(=O)c1sccc1NC(=O)c1ccncc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCc1cnn(Cc2ccccc2)c1,test_scaffolds
CCn1cnnc1CNS(=O)(=O)N1CC(C)CC(C)C1,test_scaffolds
CCn1cnnc1CNS(=O)(=O)c1ccc(N2CCCC2=O)cc1,test_scaffolds
CCn1cnnc1CNS(=O)(=O)c1ccc2c(c1)CCC2,test_scaffolds
COCc1cccc(CNS(=O)(=O)N2CC(C)OC(C)C2)c1,test_scaffolds
CC(C)CNC(=O)c1sccc1NC(=O)c1ccncc1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OS(=O)(=O)c1cnn(C)c1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)NCCCc2ccccc2)o1,test_scaffolds
CC(C)Oc1ncccc1CNS(=O)(=O)Cc1ccccc1,test_scaffolds
CC(NS(=O)(=O)N(C)C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CN(CCC#N)S(=O)(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CCN(CC)S(=O)(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CC(C)Oc1ccc(CNS(=O)(=O)c2cnn(C)c2)cn1,test_scaffolds
CC(C)Oc1ccc(CNS(=O)(=O)Cc2ccccc2)cn1,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3csnn3)CC2)c1C,test_scaffolds
NC(=O)c1csc(C(=O)Nc2ccc(Cn3cccn3)cc2)c1,test_scaffolds
CCN(C1CCCC1)S(=O)(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
NC(=O)c1csc(C(=O)Nc2ccccc2OC2CCCC2)c1,test_scaffolds
O=C(c1c[nH]c2ccccc12)N1CCC(c2nnc3n2CCC3)CC1,test_scaffolds
CC(NC(N)=O)C(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CN(C(=O)C1CC1)c1ccccc1C(=O)Nc1nncs1,test_scaffolds
O=C(Nc1nncs1)C1(c2cccc(Cl)c2)CCOCC1,test_scaffolds
Cc1cc(NC(=O)C(NC(=O)COc2ccccc2)C(C)C)n(C)n1,test_scaffolds
Cc1cc(NC(=O)c2cccnc2Nc2ccccc2F)n(C)n1,test_scaffolds
COc1ccccc1Nc1ncccc1C(=O)Nc1cc(C)nn1C,test_scaffolds
Cc1cc(NC(=O)c2cccnc2Nc2cccc(F)c2)n(C)n1,test_scaffolds
Cc1cc(NC(=O)C2(c3cccc(Cl)c3)CCOCC2)n(C)n1,test_scaffolds
Cc1cc(NC(=O)C(C(C)C)n2nnc(-c3ccccc3)n2)n(C)n1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(-c3cnco3)cc2)c(C(F)(F)F)n1,test_scaffolds
CCc1nc(CC(=O)Nc2ccc(-c3cnco3)cc2)cs1,test_scaffolds
Cc1cccc(NC(=O)C2CCCN(C(=O)c3cccnc3)C2)n1,test_scaffolds
Cc1cccc(NC(=O)C2CCCN(C(=O)Cc3cccs3)C2)n1,test_scaffolds
Cc1cc(C(=O)N2CCCC(C(=O)Nc3cccc(C)n3)C2)on1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(C(=O)Nc3cccc(C)n3)C2)cn1,test_scaffolds
COCCCC(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)[nH]n1,test_scaffolds
O=C(Cc1ccc2c(c1)OCO2)Nc1ccc(-n2cncn2)c(F)c1,test_scaffolds
CCCN(CC1CC1)C(=O)c1cn2cccnc2n1,test_scaffolds
NC(=O)CC1CCN(S(=O)(=O)N2CCCCCC2)CC1,test_scaffolds
NC(=O)CC1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1,test_scaffolds
CCCOc1ccc(CNS(=O)(=O)N2CCOCC2)cc1,test_scaffolds
Cc1c(C(=O)Nc2ccc(-n3cncn3)c(F)c2)oc2ccccc12,test_scaffolds
CCOc1cc(C)ccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
CCCOc1cc(C)ccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
Cc1cccc(CNC(=O)C2CCN(c3cc(F)cc(F)c3)C2=O)n1,test_scaffolds
Cc1ccc(N2CCC(C(=O)NCc3cccc(C)n3)C2=O)cc1,test_scaffolds
Cc1cccc(CNC(=O)C2CCN(c3ccc(C)c(C)c3)C2=O)n1,test_scaffolds
Cc1cnn(CCC(=O)Nc2ccc(-c3cn4cccnc4n3)cc2)c1,test_scaffolds
Cc1ccc(OC2CCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1C,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(C(=O)NC(C)C)cc2)c1C,test_scaffolds
CCNC(=O)c1ccc(NC(=O)Cn2c(C)c(C)sc2=O)c(C)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2OCC(C)C)c1C,test_scaffolds
CN(CCc1ccccc1)S(=O)(=O)c1ccc2oc(=O)ccc2c1,test_scaffolds
CN(CCc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
Cc1cc(C(N)=O)c2c(Br)cccc2n1,test_scaffolds
Cc1cccc(CN(C2CC2)S(=O)(=O)c2c(C)noc2C)c1,test_scaffolds
CC1CN(S(=O)(=O)N(C)C(C)c2ccccc2F)CC(C)O1,test_scaffolds
CC1CN(S(=O)(=O)N(C)C(C)c2cc(F)ccc2F)CC(C)O1,test_scaffolds
CC(c1cc(F)ccc1F)N(C)S(=O)(=O)N1CCOCC1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N(Cc1ccc(Cl)cc1)C1CC1,test_scaffolds
COc1ccccc1S(=O)(=O)N(Cc1ccco1)C1CCCC1,test_scaffolds
Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)N(C)C)C2)nc1,test_scaffolds
C=CCN(Cc1ccc(OC)cc1)C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
C#Cc1cccc(NC(=O)CN(C)S(=O)(=O)N2CCCCCC2)c1,test_scaffolds
Cc1ccc(C)c(N(C)C(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
Cc1ccc(N(C)C(=O)Cn2c(C)c(C)sc2=O)c(C)c1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3csnn3)CC2)c1,test_scaffolds
Cc1cccc(N(C)C(=O)Cn2c(C)c(C)sc2=O)c1C,test_scaffolds
CCN(C(=O)Cn1c(C)c(C)sc1=O)c1cc(C)ccc1C,test_scaffolds
Cc1cc(C)cc(N(C)C(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N(Cc1cccc(F)c1)C1CC1,test_scaffolds
CC1CN(S(=O)(=O)N(C)C(C)c2cccc(Cl)c2)CC(C)O1,test_scaffolds
O=C(NCc1cccc(NC(=O)N2CCCC2)c1)c1cc(Cl)c[nH]1,test_scaffolds
COc1ccccc1CN(C1CC1)S(=O)(=O)c1c(C)noc1C,test_scaffolds
C#Cc1cccc(NC(=O)CNS(=O)(=O)c2ccc(F)cc2C)c1,test_scaffolds
CN(CC(=O)NCC(C)(C)N1CCOCC1)c1ncnc2[nH]cnc12,test_scaffolds
CC(C)CCN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NCC3CCCOC3)ccc21,test_scaffolds
COCCN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
Cn1c(C2CCCCN2C(=O)c2cccnc2)nc2ccccc21,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccccc2N(C)C(=O)C2CC2)s1,test_scaffolds
CCOC1CCN(C(=O)c2cc(=O)c3ccccc3[nH]2)CC1,test_scaffolds
CC(NC(N)=O)C(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
COC(=O)Cc1csc(NC(=O)c2cccc3cn[nH]c23)n1,test_scaffolds
CCCc1cc(C(=O)Nc2nc(CC(=O)OC)cs2)[nH]n1,test_scaffolds
O=C(CNC(=O)NCc1ccc(F)cc1)Nc1nc(C2CC2)cs1,test_scaffolds
CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
CCC(=O)Nc1ccc(Cl)c(NC(=O)c2noc3c2CCCC3)c1,test_scaffolds
CCOc1ccccc1CNC(=O)c1cc2c([nH]c1=O)CCCC2=O,test_scaffolds
CCOc1ccccc1CNC(=O)c1cnc2c(c1)c(C)nn2C,test_scaffolds
CCCCOc1cccc(NC(=O)c2sccc2-n2cnnn2)c1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)c2cnc3c(c2)c(C)nn3C)c1,test_scaffolds
Cc1nn(C)c2ncc(C(=O)NC(C)Cc3ccccc3F)cc12,test_scaffolds
CC(Cc1ccccc1F)NC(=O)c1sccc1-n1cnnn1,test_scaffolds
COCCCOc1ccccc1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
O=C(Cc1noc2ccccc12)NCC(=O)Nc1ccc(Cl)cc1,test_scaffolds
CCCCC(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
CCCC(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
CC(C)C(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
CC(NC(N)=O)C(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
CC(C)CCC(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
CCOc1ccc(C(=O)N(Cc2ccccc2)CC2CCCO2)cn1,test_scaffolds
CN(C)c1ccc(C(=O)N(Cc2ccccc2)CC2CCCO2)cn1,test_scaffolds
O=C(c1cn2cccnc2n1)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
Cc1ccc(CC(=O)N(Cc2ccccc2)CC2CCCO2)cn1,test_scaffolds
NC(=O)c1csc(C(=O)N(Cc2ccccc2)CC2CCCO2)c1,test_scaffolds
O=C(Nc1cccnc1N1CCOCC1)C1CCCCC1,test_scaffolds
CCCC(=O)N1CCCC1C(=O)NCc1nnc2ccccn12,test_scaffolds
Cc1cccc(OC(C)C(=O)Nc2cccnc2N2CCOCC2)c1,test_scaffolds
O=C(Cc1noc2ccccc12)Nc1cccnc1N1CCOCC1,test_scaffolds
CCOc1ccc(C(=O)Nc2cccnc2N2CCOCC2)cn1,test_scaffolds
Cn1ccc(C(=O)Nc2cccnc2N2CCOCC2)cc1=O,test_scaffolds
Cc1ccccc1OCC(=O)Nc1cccnc1N1CCOCC1,test_scaffolds
CN(C)c1ccc(C(=O)Nc2cccnc2N2CCOCC2)cn1,test_scaffolds
COc1ccc(NC(C)C(=O)N2CCN(c3ccccc3)CC2)cn1,test_scaffolds
COc1ccccc1C1(CNC(=O)C(C)NC(N)=O)CCCC1,test_scaffolds
CC(NCc1ccc(C#N)cc1)C(=O)NCc1ccccc1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccccc1C(=O)NC(C)(C)C,test_scaffolds
CC(C)(C)NC(=O)c1ccccc1NC(=O)CCn1cncn1,test_scaffolds
CC(C)(C)NC(=O)c1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
CCn1c(CNC(=O)CCSc2nnnn2C)nc2ccccc21,test_scaffolds
CN(CC(=O)N(Cc1ccccn1)C1CC1)c1ncnc2[nH]cnc12,test_scaffolds
Cc1cc(C(=O)N(Cc2ccccn2)C2CC2)[nH]n1,test_scaffolds
COc1ccc(NC(C)=O)c(NC(=O)c2cc3ccccc3s2)c1,test_scaffolds
COc1ccc(NC(C)=O)c(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)N(C2CC2)C(C)c2ccco2)cc1,test_scaffolds
COc1cc(C(=O)N(C2CC2)C(C)c2ccco2)cc(OC)c1OC,test_scaffolds
COc1ccc(C(=O)N(C2CC2)C(C)c2ccco2)cc1OC,test_scaffolds
CNS(=O)(=O)c1cccc(C(=O)N(C2CC2)C(C)c2ccco2)c1,test_scaffolds
CC(c1ccco1)N(C(=O)c1cccc(C#N)c1)C1CC1,test_scaffolds
COC(=O)c1ccc(C(=O)N(C2CC2)C(C)c2ccco2)cc1,test_scaffolds
CC(c1ccco1)N(C(=O)c1cccc(-n2cnnn2)c1)C1CC1,test_scaffolds
CC(c1ccco1)N(C(=O)c1ccc(S(C)(=O)=O)cc1)C1CC1,test_scaffolds
Cc1c(C(=O)N(C2CC2)C(C)c2ccco2)[nH]c2c1C(=O)CCC2,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N(C2CC2)C(C)c2ccco2)cc1,test_scaffolds
CC(c1ccco1)N(C(=O)c1cccc(S(C)(=O)=O)c1)C1CC1,test_scaffolds
CC(c1ccco1)N(C(=O)Cc1ccc2c(c1)CCO2)C1CC1,test_scaffolds
CC(=O)Nc1cc(C(=O)N(C2CC2)C(C)c2ccco2)ccc1C,test_scaffolds
O=C(NC1CC1)C(NCCC(=O)N1CCCCC1)c1ccccc1,test_scaffolds
O=C(CNC(=O)NCc1ccco1)NCc1nc2ccccc2[nH]1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)N(C1CC1)C(C)c1ccco1,test_scaffolds
O=C(CSc1nc2ccccc2o1)NCCC(=O)NC1CCCC1,test_scaffolds
CCOc1c(Cl)cccc1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
Cc1cccc2c(=O)n(CC(=O)N3CCOC4CCCC43)cnc12,test_scaffolds
CCCNC(=O)CNC(=O)c1sccc1NC(=O)c1ccncc1,test_scaffolds
NC(=O)C(NCc1ccccc1OC1CCCC1)c1ccccc1,test_scaffolds
O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)N1CCOC2CCCC21,test_scaffolds
O=C(C1CCN(c2ccc(Cl)cn2)CC1)N1CCOC2CCCC21,test_scaffolds
O=C(Cn1cnc2ccc(F)cc2c1=O)N1CCOC2CCCC21,test_scaffolds
O=C(c1ccc(Oc2ccccc2)nc1)N1CCOC2CCCC21,test_scaffolds
O=C(c1cc(-c2cccc(F)c2)no1)N1CCOC2CCCC21,test_scaffolds
O=C(Cc1csc(Cc2ccccc2)n1)N1CCOC2CCCC21,test_scaffolds
CCC1c2ccsc2CCN1C(=O)c1ccc(S(N)(=O)=O)o1,test_scaffolds
Cc1c(C(=O)Nc2ccc(-n3nccc3C(F)(F)F)cc2)cnn1C,test_scaffolds
Cn1cc(C(=O)Nc2ccc(-n3nccc3C(F)(F)F)cc2)cn1,test_scaffolds
Cc1cccc(C)c1Oc1ccccc1NC(=O)CCn1cncn1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cc(C#N)ccc1OC(C)C,test_scaffolds
CC(C)Oc1ccc(C#N)cc1NC(=O)CCn1cncn1,test_scaffolds
CC(C)Oc1ccc(C#N)cc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cc(C#N)ccc2OC(C)C)c1C,test_scaffolds
C#CCOC(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
CC(OC(=O)CSc1nnnn1C1CC1)c1ccc(Cl)cc1,test_scaffolds
CC(Sc1nncn1C)C(=O)OC(C)c1ccc(Cl)cc1,test_scaffolds
O=C(NCCOC(=O)c1ccsc1)c1ccncc1,test_scaffolds
CCN(C(=O)c1cc(Cl)c[nH]1)C(C)c1ccc(C#N)cc1,test_scaffolds
CC(=O)N1CCCC1C(=O)Nc1cccc(N2CCCCC2)c1,test_scaffolds
O=C(CCn1cccn1)Nc1cccc(N2CCCCC2)c1,test_scaffolds
CN(C(=O)CCNC(=O)c1cccs1)c1ccc(F)c(F)c1,test_scaffolds
CN(C(=O)CCCNC(=O)c1ccsc1)c1ccc(F)c(F)c1,test_scaffolds
CN(C(=O)c1cnc2sccn2c1=O)c1ccc(F)c(F)c1,test_scaffolds
CN(C(=O)CC1Sc2ccccc2NC1=O)c1ccc(F)c(F)c1,test_scaffolds
CN(C(=O)c1cccc2cn[nH]c12)c1ccc(F)c(F)c1,test_scaffolds
CN(C(=O)c1noc2c1CCCC2)c1ccc(F)c(F)c1,test_scaffolds
CN(C(=O)C1CC(=O)N(c2ccccc2)C1)c1ccc(F)c(F)c1,test_scaffolds
CN(C(=O)c1ccc2c(c1)NC(=O)CO2)c1ccc(F)c(F)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)N(C)c2ccc(F)c(F)c2)c1C,test_scaffolds
Cc1nn(C)c2ncc(C(=O)N(C)CCc3ccc(F)cc3)cc12,test_scaffolds
CC(Sc1nncn1C)C(=O)N(C)CCc1ccc(F)cc1,test_scaffolds
Cc1nc(CSc2ccccc2C(=O)OCc2cnn(C)c2)no1,test_scaffolds
CC(=O)Nc1cc(C(=O)OCc2cnn(C)c2)ccc1C,test_scaffolds
CN(C)C(=O)COc1cccc(C(=O)OCc2cnn(C)c2)c1,test_scaffolds
Cc1ccc(C(=O)OCc2cnn(C)c2)cc1S(C)(=O)=O,test_scaffolds
O=C(OCCc1c[nH]nc1C(F)(F)F)C1CC2CCC1C2,test_scaffolds
O=C(OCCc1c[nH]nc1C(F)(F)F)c1ccoc1,test_scaffolds
Cc1oc(C)c(C(=O)OCCc2c[nH]nc2C(F)(F)F)c1C,test_scaffolds
NC(=O)COC(=O)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
NC(=O)COC(=O)c1cc2ccccc2n1Cc1ccccc1F,test_scaffolds
NC(=O)COC(=O)c1cc2ccccc2n1Cc1ccccc1,test_scaffolds
COc1cc(-c2ccccc2)sc1C(=O)OCC(N)=O,test_scaffolds
NC(=O)COC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2,test_scaffolds
CCOc1cc(-c2ccccc2)sc1C(=O)OCC(N)=O,test_scaffolds
Cn1c(=O)n(CC(=O)OCC#Cc2ccccc2)c2ccccc21,test_scaffolds
O=C(CCc1nc(-c2ccsc2)no1)OCC#Cc1ccccc1,test_scaffolds
O=C(OCC#Cc1ccccc1)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
CC(NC(=O)c1ccoc1)C(=O)OCC#Cc1ccccc1,test_scaffolds
O=C(Cc1cc2ccccc2[nH]c1=O)OCC#Cc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)c2cc(C(C)C)[nH]n2)cc1,test_scaffolds
O=C(NCCNC(=O)C1CCN(c2ncccn2)CC1)c1ccoc1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)Nc2cccc3ccccc23)o1,test_scaffolds
O=C(NC1CCCCC1)NC1CCN(C(=O)CCn2cncn2)CC1,test_scaffolds
COc1ccc(CC(=O)N2CCN(Cc3cscn3)CC2)cc1F,test_scaffolds
Cc1cccc(C2(C(=O)N3CCN(Cc4cscn4)CC3)CC2)c1,test_scaffolds
CC(NC(N)=O)C(=O)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
C#CCN1CCCCC1C(=O)NC1CCOc2c(Cl)cccc21,test_scaffolds
Cc1occc1CN(C)C(=O)c1c(F)cccc1Cl,test_scaffolds
Cc1occc1CN(C)C(=O)c1c(F)cccc1F,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc(F)c(F)c1,test_scaffolds
CCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2ccoc2C)c1,test_scaffolds
Cc1occc1CN(C)C(=O)c1cc(-c2ccco2)on1,test_scaffolds
Cc1occc1CN(C)C(=O)c1cccnc1N(C)C,test_scaffolds
CC1CCCC(CNC(=O)CN(C)c2ncnc3[nH]cnc23)C1,test_scaffolds
O=C1CN(Cc2nc(-c3cc(Br)cs3)no2)CCN1,test_scaffolds
CC(c1ccc(Cl)c(Cl)c1)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
Cc1ccccc1-n1nc(C)c(CN(C)C(=O)c2csnn2)c1C,test_scaffolds
CC(OC(=O)c1cccc(-n2cnnn2)c1)c1cc(F)ccc1F,test_scaffolds
CC(OC(=O)c1cccc(-n2cnnn2)c1)c1cccc(F)c1,test_scaffolds
CC(C)C(=O)N1CCCC1C(=O)NC(C)c1nnc2ccccn12,test_scaffolds
O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1csnn1,test_scaffolds
O=C(C1CCN(c2ncccn2)CC1)N1CCCC1c1ccccn1,test_scaffolds
Cc1cc(C)cc(OCCNC(=O)C(C)Sc2ncccn2)c1,test_scaffolds
CCN(C(=O)c1cc(C(C)=O)cn1C)C(C)c1cc2ccccc2o1,test_scaffolds
CC(OC(=O)CCNC(=O)c1cccs1)c1cc(F)ccc1F,test_scaffolds
CC(OC(=O)CCNC(=O)c1cccs1)c1cccc(F)c1,test_scaffolds
CC(=O)N1CCCN(C(=O)Cc2c(C)nc(C)[nH]c2=O)CC1,test_scaffolds
CC(OC(=O)Cn1c(=O)n(C)c2ccccc21)c1cccc(F)c1,test_scaffolds
CC(OC(=O)C1CCN(C(=O)c2ccoc2)CC1)c1cccc(F)c1,test_scaffolds
CCCCOCCN1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CC(C)(C)n1cc(C(=O)Nc2cccc(-n3cnnn3)c2)cn1,test_scaffolds
CCCC(=O)N1CCCC(C(=O)Nc2cccc(-n3cnnn3)c2)C1,test_scaffolds
CCCCOCCN1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(CCOCCC(C)C)CC2)c(C)o1,test_scaffolds
CCOC(=O)c1ccn(-c2ccc(NC(=O)c3cc(C)n[nH]3)cc2)n1,test_scaffolds
CCOC(=O)c1ccn(-c2ccc(NC(=O)c3cnn(C)c3)cc2)n1,test_scaffolds
COc1c(Cl)cccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
COc1c(Cl)cccc1NC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
COc1c(Cl)cccc1NC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
COc1c(Cl)cccc1NC(=O)CCCNC(=O)C1CC1,test_scaffolds
COc1c(Cl)cccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
COc1c(Cl)cccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
COc1ccc(-n2ccc(CNC(=O)c3c(C)nn(C)c3C)n2)cc1,test_scaffolds
CCOc1ccccc1OC1CCN(C(=O)c2csnn2)CC1,test_scaffolds
O=C(CCn1cccn1)NCCNC(=O)c1ccc(F)cc1,test_scaffolds
CC(NC(=O)CNC(=O)NCc1ccco1)c1nc2ccccc2[nH]1,test_scaffolds
Cc1cc(NC(=O)COC(=O)C=C(C2CC2)C2CC2)n(C)n1,test_scaffolds
CC(COc1ccccc1C(F)(F)F)NC(=O)c1csnn1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)c2sccc2-n2cnnn2)cc1,test_scaffolds
Cc1ccc(NC(=O)c2csnn2)c(OCC2CCCO2)c1,test_scaffolds
COc1ccc(NC(=O)C(C)NC(N)=O)c2cccnc12,test_scaffolds
COc1ccc(NC(=O)c2cccc(-n3cnnn3)c2)c2cccnc12,test_scaffolds
COc1ccc(NC(=O)CCn2cccn2)c2cccnc12,test_scaffolds
COC(=O)CCC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
COC(=O)N(C)CC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
COc1ccc(NC(=O)COC2CCCCC2)c2cccnc12,test_scaffolds
Cc1noc(COC(=O)CCc2nc(-c3ccc(C)c(F)c3)no2)n1,test_scaffolds
Cc1noc(COC(=O)CCc2nc(-c3ccc(F)c(C)c3)no2)n1,test_scaffolds
COc1ccc(NC(=O)CCn2cc(C)cn2)c2cccnc12,test_scaffolds
COc1ccc(CC(=O)NC2CCc3cc(F)ccc32)cc1F,test_scaffolds
N#CC1(C(=O)NCc2cccc(N3CCCCC3=O)c2)CCCC1,test_scaffolds
COC(=O)c1ccc(CN2CCN(C(=O)CCC(C)C)CC2)cc1,test_scaffolds
Cc1ccccc1NC(=O)CN1CCN(C(=O)CCC(C)C)CC1,test_scaffolds
CCN(C(=O)CN1CCN(C(=O)CCC(C)C)CC1)c1ccccc1,test_scaffolds
CC(C)CCC(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
COc1cccc(CN2CCN(C(=O)CCC(C)C)CC2)c1,test_scaffolds
CC(C)CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
CCCc1cc(C(=O)NCc2cccc(N3CCCCC3=O)c2)[nH]n1,test_scaffolds
CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1C(F)(F)F,test_scaffolds
O=C(CCOc1ccc(Cl)cc1Cl)NCC(=O)N1CCCC1,test_scaffolds
COc1ccc2[nH]cc(C3CCN(C(=O)c4csnn4)CC3)c2c1,test_scaffolds
O=C(Nc1ccc(F)cc1F)N(Cc1cccc(O)c1)C1CC1,test_scaffolds
O=C(CNCc1ccccc1)NCc1ccccc1,test_scaffolds
Cn1nnnc1SCCC(=O)NCCc1cccc2cccnc12,test_scaffolds
CN(C)C(=O)COc1cccc(CNC(=O)NCc2ccccc2)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2cccc(OCC(=O)N(C)C)c2)c1,test_scaffolds
O=C(CCC(=O)Nc1nccs1)Nc1ccc(N2CCCC2)nc1,test_scaffolds
O=C(CNC(=O)NCc1ccco1)NCC#Cc1ccccc1,test_scaffolds
O=C(CCC(=O)N1CCCC1c1ccc(F)cc1)Nc1nccs1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(C)cc2C)cc1OC,test_scaffolds
COc1ccccc1CNC(=O)NCc1ccc(C)cc1C,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(F)cc2)c(OC)c1OC,test_scaffolds
O=C(NCCN1CCN(c2ncccn2)CC1)N1CCOCC1,test_scaffolds
COc1cc(OC)c(CNC(=O)NCc2ccccc2F)c(OC)c1,test_scaffolds
COc1cc(OC)c(CNC(=O)NCc2ccc(F)cc2)c(OC)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(C)cc2)c(OC)c1OC,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2cccc(C(F)(F)F)c2)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccccc2F)c(OC)c1OC,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2cc(Cl)cc(Cl)c2)c1,test_scaffolds
Cc1ccc(NC(=O)C2CCCN(C(=O)OCC(F)(F)F)C2)nc1,test_scaffolds
O=C(NCc1nc(-c2ccccc2)cs1)NC1CCCC1,test_scaffolds
O=C(NCc1nc(-c2ccccc2)cs1)N1CCOCC1,test_scaffolds
CC(=O)c1cc(C(=O)NC(C)COc2ccc(F)cc2F)n(C)c1,test_scaffolds
Cc1ccccc1C(=O)NCCN1CCN(c2ccccc2)CC1,test_scaffolds
COc1ccc(CC2CCCN2C(=O)c2cc(C(C)=O)c[nH]2)cc1,test_scaffolds
Cc1ccc(C)c(OC2CCN(C(=O)c3csnn3)CC2)c1,test_scaffolds
COc1ccccc1CNC(=O)NCc1cccc(OC)c1OC,test_scaffolds
COc1cccc(CNC(=O)NCc2ccccc2)c1OC,test_scaffolds
C=CCOc1cccc(NC(=O)C2CCN(c3ncccn3)CC2)c1,test_scaffolds
C=CCOc1cccc(NC(=O)c2sccc2-n2cnnn2)c1,test_scaffolds
Cc1ccc(NC(=O)C2CCCCC2)c(OCC(=O)N(C)C)c1,test_scaffolds
Cc1ccc(NC(=O)CCn2cncn2)c(OCC(=O)N(C)C)c1,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)Cn1ccc2ccccc21,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)CCn1cncn1,test_scaffolds
COc1cccc(CNC(=O)NCc2ccc(C)cc2)c1OC,test_scaffolds
COc1ccc(CNC(=O)NCc2ccccc2OC)c(OC)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(F)cc2)c(OC)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccccc2)c(OC)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(C)cc2)c(OC)c1,test_scaffolds
O=C(CCCNC(=O)NC1CCCC1)Nc1ccc(Cl)cc1,test_scaffolds
O=C(Nc1cccnc1)Nc1cnn(CC2CCCO2)c1,test_scaffolds
NC(=O)Nc1ccc(NC(=O)C2CCCCC2C(F)(F)F)cc1,test_scaffolds
COc1cc(C)ccc1NC(=O)NCCc1ccc(OC)c(OC)c1,test_scaffolds
COc1ccc(C(=O)N(C)C)cc1NC(=O)NCCc1ccccc1,test_scaffolds
COc1ccccc1OCCN(C)C(=O)Nc1ccc(C(C)=O)cc1,test_scaffolds
O=C(CCC1CCCCC1)N1CCN(C(=O)Nc2cccnc2)CC1,test_scaffolds
COC(=O)Cn1cc(NC(=O)Nc2cccc(OC)c2)cn1,test_scaffolds
COc1ccc2oc(C)c(C(=O)Nc3cccc(NC(N)=O)c3)c2c1,test_scaffolds
COc1c(F)cc(NC(=O)NCCc2ccccc2)cc1F,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
Cc1nc(C)c(C(=O)Nc2ccccc2OCC2CCCCO2)s1,test_scaffolds
O=C(Nc1cccnc1)NC(c1ccc(F)cc1)C1CCCO1,test_scaffolds
N#Cc1cccnc1N1CCCN(C(=O)CCn2cccn2)CC1,test_scaffolds
CCC(NC(=O)Nc1ccccc1F)c1ccc2c(c1)OCCO2,test_scaffolds
CCC(NC(=O)Nc1cccc(OC)c1)c1ccc2c(c1)OCCO2,test_scaffolds
CCC(NC(=O)Nc1ccc(F)cc1F)c1ccc2c(c1)OCCO2,test_scaffolds
CC(NC(=O)C1CCCN(C(N)=O)C1)c1ccc(F)c(Cl)c1,test_scaffolds
CN(CCCNC(=O)NC1CCCC1)c1ccccc1F,test_scaffolds
CC(=O)c1cc(C(=O)NC(C)c2ccc(F)c(Cl)c2)n(C)c1,test_scaffolds
Cc1nn(C)c2ncc(C(=O)NC(C)c3ccc(F)c(Cl)c3)cc12,test_scaffolds
Cc1cccc(C2CCCN2C(=O)Nc2cccnc2)c1,test_scaffolds
O=C(Nc1cccc(CNC(=O)N2CCOCC2)c1)c1ccncc1,test_scaffolds
O=C(Cn1cccn1)Nc1cccc(CNC(=O)N2CCOCC2)c1,test_scaffolds
COc1ccc(NC(=O)NCCc2ccc(OC)c(OC)c2)cc1C,test_scaffolds
Cc1cc(NC(=O)NCC2CCN(C)c3ccccc32)no1,test_scaffolds
O=C(Nc1cccnc1)NC(c1ccc2c(c1)OCCO2)C1CC1,test_scaffolds
Cc1ccc(NC(=O)C2CCCN(C(=O)NCC(C)C)C2)nc1,test_scaffolds
C=CCNC(=O)N1CCCC(C(=O)Nc2ccc(C)cn2)C1,test_scaffolds
C=CCNC(=O)N1CCCC(C(=O)Nc2ncccc2C)C1,test_scaffolds
CC(C)(CNC(=O)NCC(=O)Nc1ccccc1)N1CCOCC1,test_scaffolds
C#CCNC(=O)N1CCCC(C(=O)Nc2ccc(C)cn2)C1,test_scaffolds
Cc1csc(N2CCCN(C(=O)c3noc4c3CCCC4)CC2)n1,test_scaffolds
Cc1c(C(=O)N2CCCC2c2cccc3ccccc23)cnn1C,test_scaffolds
Cn1cc(C(=O)N2CCCC2c2cccc3ccccc23)cn1,test_scaffolds
CC(NC(N)=O)C(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CCOC(=O)C1(NC(=O)c2ccc3c(c2)OCO3)CCCC1,test_scaffolds
CCOC(=O)C1(NC(=O)Cc2ccc(F)cc2)CCCC1,test_scaffolds
CCOC(=O)C1(NC(=O)c2cc(C)n(CC)c2C)CCCC1,test_scaffolds
CCOC(=O)C1(NC(=O)c2cnn(-c3ccccc3)c2C)CCCC1,test_scaffolds
CCOC(=O)C1(NC(=O)Cn2ccccc2=O)CCCC1,test_scaffolds
CCOC(=O)C1(NC(=O)c2ccc(-n3cc(C)cn3)cc2)CCCC1,test_scaffolds
CCCNC(=O)N1CCCC(C(=O)Nc2ccc(C)cn2)C1,test_scaffolds
O=C(NCC1(c2ccccc2)CC1)N1CCC(N2CCNC2=O)CC1,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)NCc1nnc2n1CCC2,test_scaffolds
Cn1nnnc1SCCC(=O)N1CCC(Oc2ccccc2)CC1,test_scaffolds
CC(C)C(=O)N1CCCC1C(=O)N1CCC(Oc2ccccc2)CC1,test_scaffolds
O=C(c1cc(-c2ccccc2)on1)N1CCC(Oc2ccccc2)CC1,test_scaffolds
Cn1nc(C(=O)NC2(c3ccc(Cl)cc3)CCC2)ccc1=O,test_scaffolds
O=C(Cn1ccccc1=O)NC1(c2ccc(Cl)cc2)CCC1,test_scaffolds
Cn1cc(CCC(=O)NC2(c3ccc(Cl)cc3)CCC2)cn1,test_scaffolds
COC(=O)NCC(=O)N(C1CC1)C(C)c1ccc2ccccc2c1,test_scaffolds
O=C(NCCNc1ncccc1C(F)(F)F)NCC1CC1,test_scaffolds
CC(NC(=O)NCC(=O)Nc1ccccc1)c1nnc2ccccn12,test_scaffolds
O=C(CNC(=O)NC1CCN(C(=O)C2CC2)CC1)Nc1ccccc1,test_scaffolds
Cn1nccc1CNC(=O)NCC(=O)Nc1ccccc1,test_scaffolds
C#Cc1cccc(NC(=O)CNC(=O)NCc2ccnn2C)c1,test_scaffolds
Cc1cc(NC(=O)c2oc3c(C)ccc(C)c3c2C)no1,test_scaffolds
Cc1ccc(C)c2c(C)c(C(=O)Nc3ccncc3)oc12,test_scaffolds
Cc1ccc(C)c2c(C)c(C(=O)NCCC(=O)N3CCOCC3)oc12,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)CCC(=O)Nc3nccs3)cc12,test_scaffolds
CCOC(=O)NCCC(=O)Nc1ccc(C)c2ncccc12,test_scaffolds
CCOc1cccc(C(=O)N2CCN(Cc3c(C)noc3C)CC2)c1,test_scaffolds
O=C(NCC1CC1)C1CCCN1C(=O)c1ccccc1OC(F)F,test_scaffolds
COC(=O)c1cccc(C(=O)N(C)C2CCc3ccccc32)n1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)Nc3ccc(N4CCOCC4)cn3)cc12,test_scaffolds
CN(CC(=O)Nc1ccn(-c2ccccc2)n1)c1ncnc2[nH]cnc12,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2C(=O)N2CCCCC2)[nH]n1,test_scaffolds
CCN(CC(C)C#N)C(=O)c1cc(-c2cccnc2)on1,test_scaffolds
O=C(c1cnn(-c2ccc(Cl)cc2Cl)c1)N1CC2CCC1C2,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NC2(c3ccccc3)CCC2)o1,test_scaffolds
CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCn1cccn1,test_scaffolds
COc1cc(OC)c(CNC(=O)N(C)Cc2ccccc2)c(OC)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(C)c2)c(OC)c1OC,test_scaffolds
COc1ccc(CNC(=O)NC(C)c2ccccc2)c(OC)c1OC,test_scaffolds
COc1ccc(CNC(=O)N(C)Cc2ccccc2)c(OC)c1OC,test_scaffolds
COc1ccc(CNC(=O)NCc2ccccc2C)c(OC)c1OC,test_scaffolds
O=C(NCCc1c(F)cccc1F)NCCN1CCOCC1,test_scaffolds
CC(C)COc1cccc(CNC(=O)C2CC2C)c1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCc2cccc(OCC(C)C)c2)c1C,test_scaffolds
CC(C)COc1cccc(CNC(=O)C2CCCN(C(N)=O)C2)c1,test_scaffolds
CC(C)COc1cccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)c1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1cccc(OCC(C)C)c1,test_scaffolds
CC(=O)c1cc(C(=O)NCc2cccc(OCC(C)C)c2)n(C)c1,test_scaffolds
CC(C)COc1cccc(CNC(=O)Cn2ccc(=O)n(C)c2=O)c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCc3cccc(OCC(C)C)c3)cc12,test_scaffolds
CCC(=O)N1CCCC(C(=O)NCc2cccc(OCC(C)C)c2)C1,test_scaffolds
CC(C)COCCNC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)NC(C)c2ccc(C)cc2)cc1,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)NC(C)c2ccc(C)cc2)cc1,test_scaffolds
CC(=O)Nc1cccc(C(C)NC(=O)NC(C)c2ccc(C)cc2)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1,test_scaffolds
COc1cccc(CNC(=O)N(C)Cc2cccc(C#N)c2)c1OC,test_scaffolds
COc1cccc(CNC(=O)NCc2ccccc2C)c1OC,test_scaffolds
COc1cccc(CNC(=O)NCc2ccccc2Cl)c1OC,test_scaffolds
COc1cccc(CNC(=O)NCc2ccc(Cl)cc2)c1OC,test_scaffolds
COc1cccc(CNC(=O)NC(C)c2ccccc2F)c1OC,test_scaffolds
COc1ccc(CN(C)C(=O)NCc2cccc(OC)c2OC)cc1,test_scaffolds
CCC(CC)C(=O)N1CCC(NC(=O)NC(C2CC2)C2CC2)CC1,test_scaffolds
Cc1cc(Cl)ccc1OCCCNC(=O)c1cnn(C)c1,test_scaffolds
Cc1cc(Cl)ccc1OCCCNC(=O)c1ccoc1,test_scaffolds
Cc1cc(Cl)ccc1OCCCNC(=O)c1c(C)nn(C)c1C,test_scaffolds
Cc1cc(Cl)ccc1OCCCNC(=O)c1cnn(C)c1C,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)CCOc2ccccc2F)cc1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)CCOc2cccc(C)c2)cc1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)C2Cc3ccccc3O2)cc1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)Cn2c(C)csc2=O)cc1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)Cn2ccc3ccccc32)cc1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
COc1ccc(CNC(=O)N(C)Cc2cccc(C#N)c2)c(OC)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(C#N)c2)c(OC)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(Cl)cc2)c(OC)c1,test_scaffolds
CN(C(=O)c1cn2cccnc2n1)C(c1ccccc1)c1ccccc1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccccc2Cl)c(OC)c1,test_scaffolds
Cc1csc(CNC(=O)CCOc2cccc3ccccc23)n1,test_scaffolds
Cc1csc(CNC(=O)c2sc(-c3ncccn3)nc2C)n1,test_scaffolds
COCC(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
CC(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
CC(=O)N(C)CC(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
COC(=O)NCC(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
COc1ccccc1Oc1ccc(NC(=O)c2ccncc2)cc1F,test_scaffolds
COc1cc2c(cc1OC)CCN(C(=O)c1ccc(=O)[nH]c1)CC2,test_scaffolds
COc1cc2c(cc1OC)CCN(C(=O)Cn1ccccc1=O)CC2,test_scaffolds
COc1cc2c(cc1OC)CCN(C(=O)c1c(C)noc1C)CC2,test_scaffolds
COc1cc2c(cc1OC)CCN(C(=O)c1ccoc1C)CC2,test_scaffolds
CCc1noc(C)c1C(=O)N1CCc2cc(OC)c(OC)cc2CC1,test_scaffolds
COc1cc2c(cc1OC)CCN(C(=O)c1ccoc1)CC2,test_scaffolds
COc1cc2c(cc1OC)CCN(C(=O)c1cc[nH]n1)CC2,test_scaffolds
COc1cc2c(cc1OC)CCN(C(=O)c1cc(C(C)C)[nH]n1)CC2,test_scaffolds
CCc1ncncc1C(=O)N1CCc2cc(OC)c(OC)cc2CC1,test_scaffolds
COc1cc2c(cc1OC)CCN(C(=O)CCc1nccs1)CC2,test_scaffolds
CCc1nc(CN2CCN(C(=O)CCc3ccccc3)CC2)cs1,test_scaffolds
O=C(NC1CCN(C(=O)c2ccccc2Cl)CC1)c1ccsc1,test_scaffolds
COc1ccccc1C(=O)N1CCC(NC(=O)c2ccsc2)CC1,test_scaffolds
O=C(NC1CCN(C(=O)c2cccc(Cl)c2)CC1)c1ccsc1,test_scaffolds
O=C(NC1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccsc1,test_scaffolds
O=C(NC1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccsc1,test_scaffolds
Cc1ccc(C(=O)N2CCC(NC(=O)c3ccsc3)CC2)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)N2CCC(NC(=O)c3ccsc3)CC2)c1,test_scaffolds
O=C(NC1CCN(C(=O)c2cccc(F)c2)CC1)c1ccsc1,test_scaffolds
CCc1ccc(C(=O)N2CCC(NC(=O)c3ccsc3)CC2)cc1,test_scaffolds
Cc1ccc(C(=O)N2CCC(NC(=O)c3ccsc3)CC2)c(C)c1,test_scaffolds
Cc1ccc(C(=O)N2CCC(NC(=O)c3ccsc3)CC2)cc1C,test_scaffolds
N#Cc1cccc(C(=O)N2CCC(NC(=O)c3ccsc3)CC2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCC(NC(=O)c3ccsc3)CC2)cc1F,test_scaffolds
COC(CNC(=O)c1sccc1-n1cnnn1)c1ccccc1,test_scaffolds
Cc1cc(Oc2ccc(C#N)cc2)ccc1NC(=O)c1ccncc1,test_scaffolds
Cc1nccc(CNC(=O)NCCCC2CCCCC2)n1,test_scaffolds
Cc1nccc(CNC(=O)NC(C)c2ccc(OC(F)F)cc2)n1,test_scaffolds
Cc1nccc(CNC(=O)NC(C)c2ccc(C(C)C)cc2)n1,test_scaffolds
Cc1cc(Sc2ccccc2)ccc1NC(=O)C1CC(=O)N(C)C1,test_scaffolds
Cc1nccc(CNC(=O)NCCc2ccc(Cl)cc2Cl)n1,test_scaffolds
Cc1nccc(CNC(=O)NC(C)c2cccc(C(F)(F)F)c2)n1,test_scaffolds
CCn1c(=O)[nH]c(=O)c2c(C(=O)N(C)C)cc(C3CC3)nc21,test_scaffolds
CN(C)C(=O)c1cc(-c2ccco2)nc2c(C(N)=O)ncn12,test_scaffolds
COC(=O)c1ccoc1CSc1ccccc1C(=O)N(C)C,test_scaffolds
CNC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,test_scaffolds
CNC(=O)c1cc(-c2ccco2)nc2c(C(N)=O)ncn12,test_scaffolds
Cc1cc(CN2CCN(C(C)c3cccc(F)c3)CC2)on1,test_scaffolds
CCNC(=O)CN1CCN(C(C)c2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
CCN(CC)C(=O)CN1CCN(C(C)c2cccc(F)c2)CC1,test_scaffolds
CC(c1ccc(Cl)c(Cl)c1)N1CCN(CC(N)=O)CC1,test_scaffolds
CCNC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC,test_scaffolds
CC(=O)N1CCN(C(C)c2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
CC(c1ccc(Cl)cc1Cl)N1CCN(CCO)CC1,test_scaffolds
CC(c1ccc(Cl)c(Cl)c1)N1CCN(CCO)CC1,test_scaffolds
CC(C)NC(=O)CN1CCN(C(C)c2cc(F)ccc2F)CC1,test_scaffolds
CC(C)NC(=O)CN1CCN(C(C)c2cccc(F)c2)CC1,test_scaffolds
CC(c1cccc(F)c1)N1CCN(CC(=O)N(C)C)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1,test_scaffolds
COCC(=O)N1CCN(C(C)c2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
O=C(Nc1ccsc1C(=O)NCC(F)(F)F)c1ccncc1,test_scaffolds
O=C(Nc1ccncc1)Nc1ccc(NC(=O)c2ccco2)cc1,test_scaffolds
O=C(CN1CCN(C(=O)Nc2ccncc2)CC1)Nc1ccccc1,test_scaffolds
O=C(Nc1ccncc1)Nc1ccc(OC2CCCC2)cc1,test_scaffolds
O=C(Nc1ccncc1)N(Cc1cccc(Br)c1)C1CC1,test_scaffolds
O=C(Nc1ccncc1)N1CCN(S(=O)(=O)c2cccnc2)CC1,test_scaffolds
CC1CN(C(=O)Nc2ccncc2)CCN1C(=O)Nc1ccncc1,test_scaffolds
CC1CC1c1ccc(CN(C(=O)Nc2ccncc2)C2CC2)o1,test_scaffolds
CCc1ccc(CN(C(=O)Nc2ccncc2)C2CC2)cc1,test_scaffolds
Cc1cccc(CN(C(=O)Nc2ccncc2)C2CC2)c1,test_scaffolds
Cc1ccc(NC(=O)C2CCN(C(=O)Nc3ccncc3)CC2)nc1,test_scaffolds
O=C(Nc1ccncc1)Nc1ccn(Cc2ccccc2)n1,test_scaffolds
O=C(Nc1ccncc1)N(Cc1cccc(F)c1)C1CC1,test_scaffolds
O=C(Nc1ccncc1)N1CCOC(c2ccc(Cl)cc2)C1,test_scaffolds
Cc1cc(NC(=O)Nc2ccncc2)ccc1NC(=O)c1ccco1,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1cccc(N2CCNC2=O)c1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)NC(C)Cc1ccc(O)cc1,test_scaffolds
COc1cc(CN(C(=O)Nc2ccc(Cl)cc2)C2CC2)ccc1O,test_scaffolds
COc1cc(CN(C(=O)Nc2ccc(F)cc2)C2CC2)ccc1O,test_scaffolds
COc1cc(CN(C(=O)Nc2ccc(C)cc2)C2CC2)ccc1O,test_scaffolds
COc1cc(CN(C(=O)Nc2ccccc2OC)C2CC2)ccc1O,test_scaffolds
COc1cc(CN(C(=O)Nc2ccc(F)cc2F)C2CC2)ccc1O,test_scaffolds
COc1cc(CN(C(=O)Nc2ccccc2F)C2CC2)ccc1O,test_scaffolds
COc1cc(CN(C(=O)Nc2cccc(C#N)c2)C2CC2)ccc1O,test_scaffolds
COc1cc(CN(C(=O)Nc2ccncc2)C2CC2)ccc1O,test_scaffolds
COc1cc(CN(C(=O)Nc2cccc(Cl)c2)C2CC2)ccc1O,test_scaffolds
COc1cccc(NC(=O)N(Cc2ccc(O)c(OC)c2)C2CC2)c1,test_scaffolds
COc1cc(CN(C(=O)Nc2ccc(C#N)cc2)C2CC2)ccc1O,test_scaffolds
CN(CCc1ccc(F)cc1)C(=O)Nc1ccc(C#N)cc1,test_scaffolds
CN(CCc1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)Nc1ccccc1F,test_scaffolds
CC(=O)c1ccc(NC(=O)NC(C)Cc2ccc(O)cc2)cc1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
COC(=O)c1c(C)nsc1NC(=O)N(C)Cc1ccoc1C,test_scaffolds
Cc1ccccc1-n1nc(C)c(CN(C)C(=O)Nc2ccncc2)c1C,test_scaffolds
Cc1cc(C)cc(OCCNC(=O)Nc2nnc(C3CC3)s2)c1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)NC1CCc2cc(F)ccc21,test_scaffolds
Cc1cc(NC(=O)NCc2ccccc2-n2ccnc2)no1,test_scaffolds
Cc1ccc(CNC(=O)NCc2ccccc2-n2ccnc2)cc1F,test_scaffolds
CC(COc1ccc(F)cc1F)NC(=O)Nc1ccc(C#N)cc1,test_scaffolds
COc1ccccc1CNC(=O)NCc1ccccc1-n1ccnc1,test_scaffolds
CC(COc1ccc(F)cc1F)NC(=O)Nc1cccc(C#N)c1,test_scaffolds
CC(COc1ccc(F)cc1F)NC(=O)NC1CCCC1,test_scaffolds
Cc1ccc(C)c(OC2CCN(C(=O)Nc3nnc(C)s3)CC2)c1,test_scaffolds
Cc1nnc(NC(=O)N2CCC(Oc3ccccc3)CC2)s1,test_scaffolds
COc1ccc(OCCCNC(=O)NC2CCCC2)cc1,test_scaffolds
COc1ccc(OCCCNC(=O)Nc2nccs2)cc1,test_scaffolds
Cc1cc(NC(=O)NCC(O)COc2ccc(F)cc2)no1,test_scaffolds
O=C(NCC(O)COc1ccc(F)cc1)Nc1nccs1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)NCCc2ccc(F)cc2)cc1,test_scaffolds
Cc1ccccc1NC(=O)NC(C)Cc1ccc(O)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)NC(C)Cc2ccc(O)cc2)c(C)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)NC(C)Cc1ccc(O)cc1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)Nc1ccc(F)c(F)c1F,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)Nc1cc(F)ccc1F,test_scaffolds
COc1ccc(-n2ccc(CNC(=O)Nc3nc(C)cs3)n2)cc1,test_scaffolds
COc1ccc(OCCCNC(=O)Nc2nc(C)cs2)cc1,test_scaffolds
Cc1csc(NC(=O)NCC(O)COc2ccc(F)cc2)n1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)Nc1c(F)cccc1F,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(C(=O)CCC(C)C)CC2)c(C)c1,test_scaffolds
COc1ccc(NC(=O)NC(C)Cc2ccc(O)cc2)cc1OC,test_scaffolds
COc1ccc(NC(=O)N(C)CCc2ccc(F)cc2)cc1OC,test_scaffolds
CC(C)CCC(=O)N1CCN(C(C)C(=O)Nc2ccccc2F)CC1,test_scaffolds
Cc1ccccc1NC(=O)C(C)N1CCN(C(=O)CCC(C)C)CC1,test_scaffolds
COc1ccc(OC)c(NC(=O)NC(C)Cc2ccc(O)cc2)c1,test_scaffolds
CSc1ccccc1NC(=O)NC(C)Cc1ccc(O)cc1,test_scaffolds
O=C(NCCNC(=O)c1ccccc1O)NCCc1ccccn1,test_scaffolds
Cc1cc(C)cc(OCCNC(=O)NCCc2ccccn2)c1,test_scaffolds
CC(COc1ccc(F)cc1F)NC(=O)NCCc1ccccn1,test_scaffolds
O=C(NCCc1ccccn1)N1CCC(Oc2ccccc2)CC1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
COCCNC(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
COc1ccc(NC(=O)NC(C)Cc2ccc(O)cc2)c(OC)c1,test_scaffolds
CCc1nc(CN2CCN(C(=O)NCc3cccnc3)CC2)cs1,test_scaffolds
CCOc1ccccc1NC(=O)NC(C)Cc1ccc(O)cc1,test_scaffolds
CCc1nnc(NC(=O)NC2CCc3cc(F)ccc32)s1,test_scaffolds
CCc1nnc(NC(=O)NC2CCc3c(Cl)cccc32)s1,test_scaffolds
CCc1nnc(NC(=O)NC2CCc3cc(Cl)ccc32)s1,test_scaffolds
CCc1nnc(NC(=O)N2CCC(Oc3ccccc3)CC2)s1,test_scaffolds
COc1ccccc1OCCN(C)C(=O)Nc1c(C)cc(C)cc1C,test_scaffolds
Cc1cccc(C)c1NC(=O)NC(C)Cc1ccc(O)cc1,test_scaffolds
CCc1cccc(C)c1NC(=O)N(C)CCOc1ccccc1OC,test_scaffolds
Cc1nccc(CNC(=O)Nc2c(C(C)C)cccc2C(C)C)n1,test_scaffolds
Cc1ccc(NC(=O)NCc2ccncc2)c(OCC2CCCO2)c1,test_scaffolds
COc1ccccc1OCCN(C)C(=O)Nc1cc(F)ccc1F,test_scaffolds
COc1ccccc1OCCN(C)C(=O)Nc1cccc(C(C)=O)c1,test_scaffolds
Cc1csc(NC(=O)N2CCCC2c2cccc(F)c2)n1,test_scaffolds
Cc1cccc(C2CCCN2C(=O)Nc2nc(C)cs2)c1,test_scaffolds
COc1ccc(OCCCNC(=O)Nc2ncc(C)s2)cc1,test_scaffolds
Cc1cnc(NC(=O)NCC(O)COc2ccc(F)cc2)s1,test_scaffolds
CCC(NC(=O)Nc1c(F)cccc1F)c1ccc2c(c1)OCCO2,test_scaffolds
COc1ccccc1OCCN(C)C(=O)Nc1c(F)cccc1F,test_scaffolds
COc1ccccc1OCCN(C)C(=O)Nc1ccc(F)c(F)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)N(C)CCOc1ccccc1OC,test_scaffolds
O=C(NCC1COCCO1)Nc1ccccc1-c1ccccc1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)Nc1ccc(S(C)(=O)=O)cc1,test_scaffolds
CN(C)C(=O)Cc1ccccc1NC(=O)NCCc1ccc(F)cc1,test_scaffolds
CCc1nnc(NC(=O)N2CCCC2c2cccc(C)c2)s1,test_scaffolds
CC1CCCCC1NC(=O)Nc1ccccc1CC(=O)N(C)C,test_scaffolds
Cc1ccc(NC(=O)NC2CCCCC2C)c(OCC(=O)N(C)C)c1,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)NC1CCCCC1C,test_scaffolds
CC1CCCCC1NC(=O)N1CCCN(c2ncccc2C#N)CC1,test_scaffolds
COc1ccccc1OCCN(C)C(=O)Nc1c(C)cccc1C,test_scaffolds
COCCOc1ccc(NC(=O)NC2CCC(C)CC2)cc1F,test_scaffolds
Cc1ccc(NC(=O)NC2CCC(C)CC2)c(OCC(=O)N(C)C)c1,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)NC1CCC(C)CC1,test_scaffolds
CC1CCC(NC(=O)N2CCCN(c3ncccc3C#N)CC2)CC1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)NC2CCC(C)CC2)cc1,test_scaffolds
Cc1ccccc1OCCNC(=O)Nc1nnc(C2CC2)s1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)N(C)Cc2ccoc2C)n1,test_scaffolds
CN(CCc1ccc(F)cc1)C(=O)NCC(C)(C)N1CCOCC1,test_scaffolds
CCCc1nnc(NC(=O)NC2CCc3cc(F)ccc32)s1,test_scaffolds
CCCc1nnc(NC(=O)N2CCC(Oc3ccccc3)CC2)s1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)NCCc2ccccc2F)cc1,test_scaffolds
Cc1occc1CN(C)C(=O)NCc1nnc2ccccn12,test_scaffolds
CCCNC(=O)CCNC(=O)Nc1cccc2cccnc12,test_scaffolds
O=C(CCNC(=O)Nc1nc(C2CC2)cs1)NC1CCCCC1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N2CCCC2c2cccc(C)c2)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)N2CCCC2c2cccc(C)c2)cc1,test_scaffolds
Cc1ccccc1OCCNC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NC(C)Cc2ccc(O)cc2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)N(C)CCc2ccc(F)cc2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NC(C)Cc2ccc(O)cc2)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(C)CCc2ccc(F)cc2)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCCOc2cc(C)cc(C)c2)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NC(C)Cc2ccc(O)cc2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)N(C)CCc2ccc(F)cc2)cc1,test_scaffolds
NC(=O)CCCNC(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)NC(C)Cc2ccc(O)cc2)c1,test_scaffolds
CCCNC(=O)CCNC(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
COCCN(C)C(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CCC(NC(=O)Nc1ccc2c(c1)NC(=O)C(C)O2)c1cccs1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)NCCc2cccc(F)c2)cc1,test_scaffolds
CCCC(=O)N1CCC(C(=O)NCC(=O)N2CCCCC2)CC1,test_scaffolds
Cc1ccccc1OCCNC(=O)Nc1ccccc1S(C)(=O)=O,test_scaffolds
Cc1occc1CN(C)C(=O)NC(C)c1nnc2ccccn12,test_scaffolds
CCCC1CCC(NC(=O)Nc2ccc(C(N)=O)cc2)CC1,test_scaffolds
CC(COc1ccc(F)cc1F)NC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)Nc1cccc(C(N)=O)c1,test_scaffolds
C#Cc1cccc(NC(=O)N(C)CCOc2ccccc2OC)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NCCOc2ccccc2C)c1,test_scaffolds
COc1ccccc1OCCN(C)C(=O)Nc1ccccc1N(C)C,test_scaffolds
Cc1nccc(CNC(=O)Nc2ccc(CC(=O)NC(C)C)cc2)n1,test_scaffolds
CNC(=O)c1cccc(NC(=O)NCCOc2ccccc2C)c1C,test_scaffolds
Cc1nccc(CNC(=O)Nc2ccc(OC(C)C)c(Cl)c2)n1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)N(C)Cc3ccoc3C)cc2)cs1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)Nc1cc(F)cc(F)c1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
C=CCOc1cccc(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
O=C(Nc1ccc(OCC(F)(F)F)cc1)Nc1cn[nH]c1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)Nc1ccccc1S(C)(=O)=O,test_scaffolds
O=C(NCC1CC1)Nc1ccccc1OCC1CCCCO1,test_scaffolds
CCOC(=O)c1ccn(-c2ccc(NC(=O)NCC3CC3)cc2)n1,test_scaffolds
Cc1occc1CN(C)C(=O)NCc1cn2cc(Cl)ccc2n1,test_scaffolds
C#Cc1cccc(NC(=O)NC(C)Cc2ccc(O)cc2)c1,test_scaffolds
C#Cc1cccc(NC(=O)N(C)CCc2ccc(F)cc2)c1,test_scaffolds
C#Cc1cccc(NC(=O)NC(C)COc2ccc(F)cc2F)c1,test_scaffolds
O=C(NCCNC(=O)c1ccccc1O)NCCc1cccnc1,test_scaffolds
Cc1nccc(CNC(=O)Nc2cccc(OCC(F)(F)F)c2)n1,test_scaffolds
O=C(c1csnn1)N(Cc1ccccc1)Cc1ccco1,test_scaffolds
CC(C)c1cc(C(=O)N(Cc2ccccc2)Cc2ccco2)n[nH]1,test_scaffolds
Cc1cccc(C2CCCN2C(=O)Nc2ccc(F)c(C(N)=O)c2)c1,test_scaffolds
Cc1cccc(C2CCCN2C(=O)Nc2ccccc2CC(N)=O)c1,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)N1CCCC1c1cccc(F)c1,test_scaffolds
COCc1ccccc1NC(=O)NCCOc1ccccc1C,test_scaffolds
O=C(NCCc1cccnc1)N(Cc1ccco1)CC1CCCO1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NC(C)Cc2ccc(O)cc2)ccc1F,test_scaffolds
CC(=O)Nc1cc(NC(=O)N(C)CCc2ccc(F)cc2)ccc1F,test_scaffolds
CN(CCc1ccc(F)cc1)C(=O)Nc1ccc(F)c(C(N)=O)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NC(C)Cc2ccc(O)cc2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)N(C)CCc2ccc(F)cc2)c1,test_scaffolds
CN(CCc1ccc(F)cc1)C(=O)Nc1ccc(OCC(N)=O)cc1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)Nc1ccccc1N(C)C,test_scaffolds
Cc1occc1CN(C)C(=O)NCCCn1cccn1,test_scaffolds
Cc1csc(N2CCCN(C(=O)NCCCn3cccn3)CC2)n1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)NC(C)Cc2ccc(O)cc2)c1,test_scaffolds
CCN(CC)C(=O)Cc1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
CN(CCc1ccc(F)cc1)C(=O)Nc1ccccc1CC(N)=O,test_scaffolds
CC(C)NC(=O)Cc1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
CCNC(=O)COc1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
CNC(=O)c1cccc(NC(=O)NC(C)Cc2ccc(O)cc2)c1C,test_scaffolds
CNC(=O)c1cccc(NC(=O)N(C)CCc2ccc(F)cc2)c1C,test_scaffolds
COc1cc(F)ccc1NC(=O)NC(C)Cc1ccc(O)cc1,test_scaffolds
O=C1NCCN1c1cccc(NC(=O)N2CCCC2C2CCCC2)c1,test_scaffolds
COc1ccc(NC(=O)N2CCCC2c2cccc(C)c2)cn1,test_scaffolds
COc1ccc(NC(=O)N2CCCC2c2cccc(F)c2)cn1,test_scaffolds
COC(=O)c1ccc(NC(=O)NCc2ccnc(C)n2)c(C)c1,test_scaffolds
COc1ncccc1NC(=O)NC(c1ccc(F)cc1)C1CCCO1,test_scaffolds
COc1ccc(NC(=O)N(C)CCOc2ccccc2OC)cc1F,test_scaffolds
COCc1cccc(NC(=O)NC(C)Cc2ccc(O)cc2)c1,test_scaffolds
CC(CNC(=O)N(C)CCc1ccc(F)cc1)N1CCOCC1,test_scaffolds
CCN(Cc1cccc(NC(=O)Nc2cn[nH]c2)c1)C(C)=O,test_scaffolds
O=C(NCc1cccc(O)c1)Nc1ccc(OCc2ccccc2)nc1,test_scaffolds
CN(CC(=O)N(Cc1ccco1)C1CC1)c1ncnc2[nH]cnc12,test_scaffolds
CCN(Cc1ccc(OC)c(F)c1)Cc1nc(N)nc(N)n1,test_scaffolds
Cn1c(CN(Cc2ccco2)Cc2ccco2)cc(=O)n(C)c1=O,test_scaffolds
CN(CC1CCCCC1)C(=O)CN(C)c1ncnc2[nH]cnc12,test_scaffolds
COCCn1cc(NC(=O)N2CCCC2C2CCCC2)cn1,test_scaffolds
COCCn1cc(NC(=O)N(CC2CCCCC2)C2CC2)cn1,test_scaffolds
COC(=O)c1n[nH]c2ccc(NC(=O)COC3CCCC3)cc12,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)NC(C)C2CCCO2)cc1,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
COc1ccc(C(=O)N(C)C)cc1NC(=O)Nc1cnn(C)c1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)Nc1ccc(F)c(C(N)=O)c1,test_scaffolds
COc1ccc(C(=O)N(C)C)cc1NC(=O)NC1CCCC(C)C1,test_scaffolds
CCCC1CCC(NC(=O)Nc2ccc(F)c(C(N)=O)c2)CC1,test_scaffolds
Cc1cc(C)cc(OCCNC(=O)Nc2ccc(F)c(C(N)=O)c2)c1,test_scaffolds
CCCC1CCC(NC(=O)Nc2ccccc2SCC(N)=O)CC1,test_scaffolds
CCCC1CCC(NC(=O)Nc2ccc(OCC(N)=O)cc2)CC1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)Nc1ccccc1CC(N)=O,test_scaffolds
CCCC1CCC(NC(=O)Nc2ccccc2CC(N)=O)CC1,test_scaffolds
COCc1ccccc1NC(=O)NC(C)Cc1ccc(O)cc1,test_scaffolds
CCOC(=O)Nc1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)NC(C)Cc2ccc(O)cc2)cc1,test_scaffolds
COC(=O)c1ccc(F)c(NC(=O)NC(C)Cc2ccc(O)cc2)c1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)NC(C)Cc2ccc(O)cc2)c1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)N(C)CCc2ccc(F)cc2)c1,test_scaffolds
O=C(NCc1cscn1)NC1c2ccccc2CC1O,test_scaffolds
COc1ccc(C(=O)N(C)C)cc1NC(=O)NC1CCCCC1C,test_scaffolds
CCN(CC)C(=O)CCCNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
CN(C)C(=O)c1ccc(Cl)cc1NC(=O)N1CCCCCC1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NC(C)Cc2ccc(O)cc2)ccc1C,test_scaffolds
CC(=O)Nc1cc(NC(=O)N(C)CCc2ccc(F)cc2)ccc1C,test_scaffolds
Cn1nccc1CNC(=O)Nc1ccc(Oc2ccccc2C#N)cc1,test_scaffolds
Cn1nccc1CNC(=O)N1CCCC1Cc1ccccc1Cl,test_scaffolds
CCCC1CCC(NC(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1,test_scaffolds
COc1ccc(NC(=O)NC(C)Cc2ccc(O)cc2)cc1F,test_scaffolds
CCC(C)Oc1ccc(NC(=O)NC(C)C2CCCO2)cc1,test_scaffolds
COCCOc1ccc(NC(=O)NC(C)C2CCCO2)cc1F,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)NC(C)C1CCCO1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NC(C)Cc2ccc(O)cc2)cc1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)N(C)CCc2ccc(F)cc2)cc1,test_scaffolds
Cn1cc(CCNC(=O)NCCNC(=O)c2ccccc2O)cn1,test_scaffolds
Cn1cc(CCNC(=O)N(Cc2ccco2)CC2CCCO2)cn1,test_scaffolds
CCOc1cc(NC(=O)NC(C)Cc2ccc(O)cc2)ccc1OC,test_scaffolds
COC(=O)Nc1ccc(NC(=O)N(C)CCc2ccc(F)cc2)cc1,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1cccc(COCC(F)(F)C(F)F)c1,test_scaffolds
COc1ccc(C(=O)CCCC(=O)N2CCn3cccc3C2C)cc1,test_scaffolds
COc1ncccc1CNC(=O)CN(C)c1ncnc2[nH]cnc12,test_scaffolds
CCC(CC)N(C)C(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)N(C)CCc2ccccc2)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)NC2CCCC(C)C2)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)NCCOc2ccccc2)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)NC(C)C2CCCO2)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)N(CC(C)C)C2CC2)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)NCCc2cccc(F)c2)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)NCCc2ccccc2)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)NCCc2ccccc2F)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)NC2CCCCC2C)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)NCCc2ccc(F)cc2)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)N2CCCCCC2)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)NCC2CCCO2)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1Cl,test_scaffolds
CNC(=O)c1ccc(NC(=O)N(C)CCc2ccccc2)cc1Cl,test_scaffolds
CNC(=O)c1ccc(NC(=O)N(CC(C)C)C2CC2)cc1Cl,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCCc2cccc(F)c2)cc1Cl,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1Cl,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1Cl,test_scaffolds
CNC(=O)c1ccc(NC(=O)NC2CCC(C)CC2)cc1Cl,test_scaffolds
CNC(=O)c1ccc(NC(=O)NC2CCCCC2C)cc1Cl,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCCc2ccc(F)cc2)cc1Cl,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCC2CCCO2)cc1Cl,test_scaffolds
CCOc1ccc(NC(=O)N(C)Cc2c(C)noc2C)cc1F,test_scaffolds
CCOc1ccc(NC(=O)NCC(O)c2ccc(OC)cc2)cc1F,test_scaffolds
CCOc1ccc(NC(=O)NC(C)C2CCCO2)cc1F,test_scaffolds
CCOc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1F,test_scaffolds
CC1CCN(C(=O)c2ccccc2NC(=O)N2CCOCC2)CC1,test_scaffolds
Cc1cc(OCC(N)=O)ccc1NC(=O)N1CCCCCC1,test_scaffolds
COCCOc1ccc(NC(=O)NC2CCCC(C)C2)cc1F,test_scaffolds
Cc1ccc(NC(=O)NC2CCCC(C)C2)c(OCC(=O)N(C)C)c1,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)NC1CCCC(C)C1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)NC2CCCC(C)C2)cc1,test_scaffolds
CC1CCCC(NC(=O)N2CCCN(c3ncccc3C#N)CC2)C1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)N(C)CCc2ccc(F)cc2)c1,test_scaffolds
CCCC(=O)Nc1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
COc1cccc(Oc2ccc(NC(=O)NCc3cccnc3)cc2)c1,test_scaffolds
COc1c(F)cc(NC(=O)NC2CCC(C)CC2)cc1F,test_scaffolds
CCCc1cc(C(=O)Nc2nc(C)c(SCC(N)=O)s2)[nH]n1,test_scaffolds
O=C(NCc1cccnc1)Nc1ccc(Oc2cccc(F)c2)cc1,test_scaffolds
CC(CNC(=O)Nc1cccc2c1OCCO2)N(C)c1ccccc1,test_scaffolds
O=C(Nc1cccc2c1OCCO2)NC1CCOc2ccccc21,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)Nc1cccc2c1OCCO2,test_scaffolds
COc1c(F)cc(NC(=O)NC(C)Cc2ccc(O)cc2)cc1F,test_scaffolds
Cc1occc1CN(C)C(=O)Nc1ccccc1Cn1cncn1,test_scaffolds
Cc1occc1CN(C)C(=O)Nc1ccc(Oc2ncccn2)cc1,test_scaffolds
CCOCc1ccccc1NC(=O)NC(C)Cc1ccc(O)cc1,test_scaffolds
COCCCOc1ccccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CC(CO)CNC(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)NCc3ccccc3)c2)oc1C,test_scaffolds
Cc1nc(-c2cccc(NC(=O)NCc3cccnc3)c2)oc1C,test_scaffolds
Cc1nc(-c2cccc(NC(=O)NCCc3ccccn3)c2)oc1C,test_scaffolds
Cc1nc(-c2cccc(NC(=O)NCc3ccc(O)cc3)c2)oc1C,test_scaffolds
Cc1nc(-c2cccc(NC(=O)NCc3cccc(C#N)c3)c2)oc1C,test_scaffolds
CC(C)(C)c1nnc(NC(=O)NCC2(C(N)=O)CCOCC2)s1,test_scaffolds
COCCn1cc(C(=O)N2CCCC2c2cc(C)no2)ccc1=O,test_scaffolds
CC(C)(C)c1nnc(NC(=O)NCCNC(=O)c2ccco2)s1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)NCc3ccoc3)c2)oc1C,test_scaffolds
Cc1nc(-c2cccc(NC(=O)N(C)Cc3ccoc3C)c2)oc1C,test_scaffolds
O=C(NC1CCCCC1)c1ccc(NC(=O)N2CCOCC2)cc1,test_scaffolds
CCCOc1ccc(NC(=O)Nc2cnn(C)c2)c(C)c1,test_scaffolds
CCCOc1ccc(NC(=O)N(C)Cc2c(C)noc2C)c(C)c1,test_scaffolds
CCCOc1ccc(NC(=O)NCC(=O)N2CCCC2)c(C)c1,test_scaffolds
CCn1cnnc1CNC(=O)c1cc2ccccc2n1C,test_scaffolds
O=C(CNC(=O)Nc1ccccc1COc1ccccc1)NC1CC1,test_scaffolds
Cn1nccc1CNC(=O)Nc1ccccc1COc1ccccc1,test_scaffolds
O=C(Nc1cc(N2CCCS2(=O)=O)ccc1F)NC1CCCC1,test_scaffolds
O=C(CNC(=O)NCc1ccco1)NCc1ccc2ccccc2c1,test_scaffolds
COc1ccc(NC(=O)N(C)CCOc2ccccc2OC)cc1C,test_scaffolds
COc1ccc(NC(=O)NC(C)c2ccc3c(c2)OCCO3)cc1C,test_scaffolds
COc1ccc(C(O)CNC(=O)Nc2ccc(OC)c(C)c2)cc1,test_scaffolds
COc1c(Cl)cccc1NC(=O)NCc1nc(C)c(C)o1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)NCc2nc(C)c(C)o2)cc1,test_scaffolds
Cc1nc(CNC(=O)N(Cc2ccco2)CC2CCCO2)oc1C,test_scaffolds
C=CCOc1cccc(NC(=O)NCc2nc(C)c(C)o2)c1,test_scaffolds
COCCOc1ccc(NC(=O)NCc2nc(C)c(C)o2)cc1F,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)NCc2nc(C)c(C)o2)cc1,test_scaffolds
C=CCN(CC=C)C(=O)c1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
C=CCN(CC=C)C(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CC(NC(=O)NCC(C)N1CCOCC1)C(=O)NCc1ccccc1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)N(C)Cc2c(C)noc2C)cc1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
COc1ccc(CCNC(=O)NC(C)Cc2ccc(O)cc2)cc1,test_scaffolds
COc1ccccc1CCNC(=O)NC(C)Cc1ccc(O)cc1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)N(C)Cc1ccc2c(c1)OCO2,test_scaffolds
O=C(NCCc1ccccc1)Nc1ccc(N2CCOC2=O)cc1,test_scaffolds
CC(NC(=O)Nc1ccc(N2CCOC2=O)cc1)c1ccncc1,test_scaffolds
O=C(NCCc1ccc(F)cc1)Nc1ccc(N2CCOC2=O)cc1,test_scaffolds
COc1cccc(CCNC(=O)NC(C)Cc2ccc(O)cc2)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(C)c2)c(OCC(F)(F)F)c1,test_scaffolds
O=C(NCc1ccccc1)c1ccc(NC(=O)N2CCCC2)cc1,test_scaffolds
COCCOc1ccc(NC(=O)N2CCCCCC2)cc1F,test_scaffolds
CCN(C(=O)Nc1ccc(OCCOC)c(F)c1)C1CC1,test_scaffolds
COCCOc1ccc(NC(=O)Nc2cnn(C)c2)cc1F,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(C)c2)c(OCC(=O)N(C)C)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2cn[nH]c2)c(OCC(=O)N(C)C)c1,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)N1CCCCCC1,test_scaffolds
O=C(NCC1COCCO1)Nc1cccc(-c2nccs2)c1,test_scaffolds
O=C(NCC1CCCO1)Nc1cccc(-c2nccs2)c1,test_scaffolds
CCCCCNC(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
COCCNC(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
COCCNC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
O=C(NCc1ccccn1)N1CCCC1c1cccc(F)c1,test_scaffolds
O=C(NCc1cccnc1)N1CCCC1CCc1ccccc1,test_scaffolds
COCCCNC(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)NCCC(C)C)CC2)c(C)o1,test_scaffolds
Cc1cccc(NC(=O)C2CCCN(C(=O)NCCC(C)C)C2)n1,test_scaffolds
CCCCCCNC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
C=CCNC(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
C=CCNC(=O)N1CCCC(C(=O)Nc2ccc(Cl)cn2)C1,test_scaffolds
C=CCNC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
CC(C)CNC(=O)N1CCCC(C(=O)Nc2ccccn2)C1,test_scaffolds
Cc1cccc(NC(=O)C2CCCN(C(=O)NCC(C)C)C2)n1,test_scaffolds
O=C(NCCc1ccccn1)N1CCOC(c2ccc(Cl)cc2)C1,test_scaffolds
CCCCCC(C)NC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)NC(C)CCC(C)C)CC2)c(C)o1,test_scaffolds
CCOCCCNC(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
CCOCCCNC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1cccc(NC(=O)C2CCCN(C(=O)NC(C)C(C)C)C2)n1,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
CN(Cc1ccco1)C(=O)Nc1ccccc1OCC1CCCCO1,test_scaffolds
O=C(Nc1ccccc1OCC1CCCCO1)N1CC2CCC1C2,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)N(CC(C)C)C2CC2)cc1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)N(C)Cc2c(C)noc2C)cc1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)N(C)CCc2ccccc2)cc1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
CC(=O)NCCNC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
C#CCNC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
O=C(NCCCO)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
CC(=O)NCCNC(=O)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
CC(CO)NC(=O)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)NCC2CCCC(C)C2)n1,test_scaffolds
CC1CCCC(CNC(=O)NCC(=O)NC2CC2)C1,test_scaffolds
CC1CCCC(CNC(=O)N2CCN(S(C)(=O)=O)CC2)C1,test_scaffolds
CC1CCCC(CNC(=O)N2CCN(Cc3cccnc3)CC2)C1,test_scaffolds
CC1CCCC(CNC(=O)NCCc2cn3ccccc3n2)C1,test_scaffolds
CC1CCCC(CNC(=O)NCCCn2cccn2)C1,test_scaffolds
CCNC(=O)CN1CCN(C(=O)NCC2CCCC(C)C2)CC1,test_scaffolds
CC1CCCC(CNC(=O)NCc2cccc(Cn3ccnc3)c2)C1,test_scaffolds
CC1CCCC(CNC(=O)NCc2nncn2-c2ccccc2)C1,test_scaffolds
CC1CCCC(CNC(=O)NCC(C)Cn2cccn2)C1,test_scaffolds
CC1CCC(CNC(=O)NCCCn2cccn2)CC1,test_scaffolds
COc1ccc(-n2ccc(CNC(=O)N3CCCC(O)C3)n2)cc1,test_scaffolds
COc1ccc(-n2ccc(CNC(=O)N3CCC(CO)CC3)n2)cc1,test_scaffolds
CCOc1cc(C#N)ccc1OC(=O)c1ccc(S(C)=O)cc1,test_scaffolds
COCCOCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2ccc(OC)c(F)c2)cc1,test_scaffolds
COc1cccc(CC(=O)N(C)Cc2ccc(OC)c(F)c2)c1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2ccccc2F)cc1F,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2ccccc2OC)cc1F,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2ccccc2C)cc1F,test_scaffolds
COc1cc(C)ccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)N2CCCC2C2CCCC2)cc1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(C)C)CC2)c2c(=O)[nH]n(C)c2n1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)N2CCCC2C2CCCC2)c1,test_scaffolds
CCOCCNC(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)NC2CCc3cc(F)ccc32)n1,test_scaffolds
O=C(NC1CCc2cc(F)ccc21)N(CC1CCOC1)C1CC1,test_scaffolds
CCOCCNC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1ccc(CNC(=O)N2CCN(C(=O)CCC(C)C)CC2)s1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)N2CCCC2C2CCCC2)cc1,test_scaffolds
COC(C)C(=O)N1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1,test_scaffolds
NS(=O)(=O)CCNC(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
O=C(NCc1ccoc1)NCc1cccc(N2CCCCC2=O)c1,test_scaffolds
Cc1csc(CNC(=O)NC(C)c2ccccc2C(F)(F)F)n1,test_scaffolds
CC(NC(=O)N1CCNC(=O)C1)c1ccccc1C(F)(F)F,test_scaffolds
Cc1nc(CNC(=O)NC(C)c2ccccc2C(F)(F)F)oc1C,test_scaffolds
O=C(NCc1nc2ccccc2s1)NC1CCc2c(F)cccc21,test_scaffolds
O=C(NCCCn1cccn1)NC1CCc2c(F)cccc21,test_scaffolds
O=C(NC1CCc2c(F)cccc21)N(CC1CCOC1)C1CC1,test_scaffolds
COCCN(Cc1ccco1)C(=O)NC1CCc2c(F)cccc21,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)NC2CCc3c(F)cccc32)n1,test_scaffolds
CC(CNC(=O)NC1CCc2c(F)cccc21)Cn1cccn1,test_scaffolds
O=C(NCc1ccc(Cl)cc1)NCc1ccccc1-n1ccnc1,test_scaffolds
CC(CCc1ccccc1)NC(=O)NCc1ccccc1-n1ccnc1,test_scaffolds
O=C(NCc1ccccc1Cl)NCc1ccccc1-n1ccnc1,test_scaffolds
CN(CCc1ccccn1)C(=O)NCc1ccccc1-n1ccnc1,test_scaffolds
NS(=O)(=O)CCNC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
NS(=O)(=O)CCNC(=O)c1csc(-c2ccco2)n1,test_scaffolds
Cc1cc(C(=O)NCCS(N)(=O)=O)c2ccc(F)cc2n1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)NCCS(N)(=O)=O)cs2)o1,test_scaffolds
Cc1ccc(-c2nc(C(=O)NCCS(N)(=O)=O)cs2)o1,test_scaffolds
COc1cc(-c2ccccc2)sc1C(=O)NCCS(N)(=O)=O,test_scaffolds
NS(=O)(=O)CCNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
Cn1nccc1CNC(=O)CCCC(=O)c1ccc(F)cc1,test_scaffolds
Cn1nccc1CNC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
Cc1cccc(NC(=O)C2CCCN(C(=O)NCC(F)(F)F)C2)n1,test_scaffolds
Cn1cnnc1CNC(=O)c1[nH]c2ccc(Cl)cc2c1Cl,test_scaffolds
CN(CC(=O)NCCCn1cccn1)c1ncnc2[nH]cnc12,test_scaffolds
CC1CC1C(=O)Nc1ccc(F)cc1C(=O)NCCCn1cccn1,test_scaffolds
Cc1cccc(C2CCCN2C(=O)NCc2ccnn2C)c1,test_scaffolds
Cn1nccc1CNC(=O)N1CCCC1c1cccc(F)c1,test_scaffolds
Cc1c(C(C)NC(=O)c2csnn2)cnn1-c1ccc(F)cc1,test_scaffolds
Cc1occc1C(=O)N1CCN(C(=O)NCC2CCCC2)CC1,test_scaffolds
Cc1occc1C(=O)N1CCN(C(=O)NCCC(C)(C)C)CC1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(S(N)(=O)=O)o2)c(C)s1,test_scaffolds
COCCN(C)C(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
O=C(NCCc1ccsc1)c1noc2c1CCCC2,test_scaffolds
Cc1cc(CN(C)C(=O)CSc2nc(C)c(C)c(C)c2C#N)no1,test_scaffolds
O=C(CCC(=O)Nc1nccs1)NCC1Cc2ccccc2O1,test_scaffolds
O=C(NCCCc1ccccc1)NCc1ccccc1-n1ccnc1,test_scaffolds
CCN(Cc1ccccc1)C(=O)NCc1ccccc1-n1ccnc1,test_scaffolds
CN(Cc1ccccc1F)C(=O)NCc1ccccc1-n1ccnc1,test_scaffolds
Cc1ccccc1CNC(=O)NCc1ccccc1-n1ccnc1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)NCc1ccccc1-n1ccnc1,test_scaffolds
Cc1cc(CNC(=O)NCc2ccccc2-n2ccnc2)ccc1F,test_scaffolds
CC(=O)c1c(-c2ccc(F)cc2)c2cc(F)ccc2[nH]c1=O,test_scaffolds
COc1cc(CNC(=O)NCc2ccccc2-n2ccnc2)ccn1,test_scaffolds
O=C(NCc1ccc(O)cc1)NCc1ccccc1-n1ccnc1,test_scaffolds
Cc1cccc(CNC(=O)NCc2ccccc2-n2ccnc2)c1,test_scaffolds
O=C(NCc1ccccc1-n1ccnc1)N(CC1CCOC1)C1CC1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)NCc1ccccc1-n1ccnc1,test_scaffolds
NC(=O)c1ccc(CNC(=O)NCc2ccccc2-n2ccnc2)cc1,test_scaffolds
C=CCN(Cc1ccccc1)C(=O)NCc1ccccc1-n1ccnc1,test_scaffolds
Cc1nc(CNC(=O)NCc2ccccc2-n2ccnc2)oc1C,test_scaffolds
CC(COc1ccc(F)cc1F)NC(=O)N(C)CCc1ccccn1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)NC2CCc3c(Cl)cccc32)n1,test_scaffolds
COc1cc(N2CCN(C(=O)COc3ccccc3)CC2)nc(C)n1,test_scaffolds
COc1cc(N2CCN(C(=O)C3CCC(=O)N3)CC2)nc(C)n1,test_scaffolds
Cc1cc(COC(=O)C2CCN(S(C)(=O)=O)CC2)no1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)NC1CCc2c(Cl)cccc21,test_scaffolds
CNC(=O)CSc1nnc(CCc2nc3ccccc3s2)o1,test_scaffolds
CCNC(=O)CSc1nnc(CCc2nc3ccccc3s2)o1,test_scaffolds
Cc1nc(-c2nnc(NC(=O)CCC(=O)c3ccccc3)o2)cs1,test_scaffolds
Cc1nc(-c2nnc(NC(=O)Cc3noc4ccccc34)o2)cs1,test_scaffolds
Cc1nc(-c2nnc(NC(=O)CC3CCCCC3)o2)cs1,test_scaffolds
Cc1nc(-c2nnc(NC(=O)c3ccc4c(c3)OCO4)o2)cs1,test_scaffolds
Cc1nc(-c2nnc(NC(=O)c3ccc4ccccc4c3)o2)cs1,test_scaffolds
Cc1nc(-c2nnc(NC(=O)COc3ccccc3)o2)cs1,test_scaffolds
Cc1nc(-c2nnc(NC(=O)C(C)Oc3ccccc3)o2)cs1,test_scaffolds
COc1ccccc1OCC(=O)Nc1nnc(-c2csc(C)n2)o1,test_scaffolds
COc1cccc(OCC(=O)Nc2nnc(-c3csc(C)n3)o2)c1,test_scaffolds
COc1ccc(OCC(=O)Nc2nnc(-c3csc(C)n3)o2)cc1,test_scaffolds
Cc1nc(-c2nnc(NC(=O)COc3ccccc3C)o2)cs1,test_scaffolds
Cc1cccc(OCC(=O)Nc2nnc(-c3csc(C)n3)o2)c1,test_scaffolds
Cc1ccc(OCC(=O)Nc2nnc(-c3csc(C)n3)o2)cc1,test_scaffolds
Cc1nc(-c2nnc(NC(=O)COc3ccccc3F)o2)cs1,test_scaffolds
Cc1nc(-c2nnc(NC(=O)COc3ccc(F)cc3)o2)cs1,test_scaffolds
Cc1nc(CNC(=O)NC2CCc3c(Cl)cccc32)oc1C,test_scaffolds
Cc1nc(-c2nnc(NC(=O)c3c[nH]c4ccccc34)o2)cs1,test_scaffolds
Cc1cc(-c2nnc(NC(=O)c3cc(-c4ccccc4)n[nH]3)o2)c(C)o1,test_scaffolds
Cc1cc(-c2nnc(NC(=O)CCC3CCCC3)o2)c(C)o1,test_scaffolds
Cc1cc(-c2nnc(NC(=O)COc3ccccc3)o2)c(C)o1,test_scaffolds
Cc1cc(-c2nnc(NC(=O)COc3ccc(Cl)cc3)o2)c(C)o1,test_scaffolds
Cc1cc(-c2nnc(NC(=O)C(C)Oc3ccccc3)o2)c(C)o1,test_scaffolds
COc1ccccc1OCC(=O)Nc1nnc(-c2cc(C)oc2C)o1,test_scaffolds
COc1cccc(OCC(=O)Nc2nnc(-c3cc(C)oc3C)o2)c1,test_scaffolds
COc1ccc(OCC(=O)Nc2nnc(-c3cc(C)oc3C)o2)cc1,test_scaffolds
Cc1cc(-c2nnc(NC(=O)COc3ccccc3C)o2)c(C)o1,test_scaffolds
Cc1cccc(OCC(=O)Nc2nnc(-c3cc(C)oc3C)o2)c1,test_scaffolds
Cc1ccc(OCC(=O)Nc2nnc(-c3cc(C)oc3C)o2)cc1,test_scaffolds
Cc1cc(-c2nnc(NC(=O)COc3ccc(F)cc3)o2)c(C)o1,test_scaffolds
Cc1cc(-c2nnc(NC(=O)c3ccncc3)o2)c(C)o1,test_scaffolds
Cc1cc(-c2nnc(NC(=O)Cc3ccc4ccccc4c3)o2)c(C)o1,test_scaffolds
COCCNC(=O)N1CCC(c2nnc(C3CC3)o2)CC1,test_scaffolds
Cc1nc(NCCNS(=O)(=O)N(C)C)cc(N2CCOCC2)n1,test_scaffolds
Cc1cc(C(=O)NCC(O)c2ccsc2)c(C)o1,test_scaffolds
O=C(CCSc1ccccc1)NCC(O)c1ccsc1,test_scaffolds
COc1nn(C)cc1C(=O)N1CCC(C(=O)Nc2ccncc2)CC1,test_scaffolds
O=C(NCC(O)c1ccsc1)NC1CCCCC1,test_scaffolds
Cc1ccnc(NC(=O)c2cccc(Oc3ccc(C)nn3)c2)c1,test_scaffolds
CC(C)(C)n1cc(C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)cn1,test_scaffolds
Cc1ccnc(C(=O)NCCNc2cc(N3CCCC3)nc(C)n2)n1,test_scaffolds
Cc1ccnc(OCC(=O)NCc2cccnc2)n1,test_scaffolds
Cc1cc(NC(=O)c2cc(-c3ccc(F)cc3)c[nH]2)no1,test_scaffolds
Cc1cc(-c2nnc(NC(=O)COc3ccccc3F)o2)c(C)o1,test_scaffolds
Cc1cc(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)c(C)o1,test_scaffolds
O=C(C(c1ccccc1)n1cccc1)N1CCn2c1nc1ccccc12,test_scaffolds
C#CCOCC1CCCN(S(=O)(=O)Cc2ccccc2)C1,test_scaffolds
CCc1ccc(S(=O)(=O)N2CC(c3nc4ccccc4[nH]3)C2)s1,test_scaffolds
Cc1noc(CNC(=O)c2csc(Nc3ncccn3)n2)n1,test_scaffolds
Cc1cnc(-n2nnc(C(=O)N3CCOCC3)c2C)s1,test_scaffolds
CC(C)c1cc(C(=O)N(Cc2ccco2)Cc2cccs2)n[nH]1,test_scaffolds
Cc1noc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)n1,test_scaffolds
Cc1noc(NC(=O)c2ccc(N3CCCCC3=O)cc2)n1,test_scaffolds
Cc1noc(NC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)n1,test_scaffolds
Cc1noc(NC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)n1,test_scaffolds
Cc1noc(NC(=O)CCC2Cc3ccccc3NC2=O)n1,test_scaffolds
Cc1noc(NC(=O)C2CCN(C(=O)CCc3ccccc3)CC2)n1,test_scaffolds
Cc1noc(NC(=O)c2cccc(NC(=O)C3CCCCC3)c2)n1,test_scaffolds
CCN(CC)C(=O)N1CCC(C(=O)Nc2nc(C)no2)CC1,test_scaffolds
Cc1noc(NC(=O)c2sc(-c3ccc(C)o3)nc2C)n1,test_scaffolds
Cc1noc(NC(=O)c2nc(N3CCCC3)ncc2Cl)n1,test_scaffolds
Cc1noc(NC(=O)CCC(=O)N2CCc3sccc3C2)n1,test_scaffolds
COC(=O)C1=C(C)N(Cc2ccccn2)C(=O)NC1c1ccsc1,test_scaffolds
O=C(NCc1ccccn1)C1(c2cc(-c3cccs3)on2)CC1,test_scaffolds
O=C(Nc1ccncc1)C1(c2cc(-c3cccs3)on2)CC1,test_scaffolds
Cc1cc(C)n(CCNC(=O)C2(c3cc(-c4ccco4)on3)CC2)n1,test_scaffolds
O=C(NCCc1ccccc1)C1(c2cc(-c3ccco3)on2)CC1,test_scaffolds
O=C(NCCc1ccc(F)cc1)C1(c2cc(-c3ccco3)on2)CC1,test_scaffolds
O=C(N1CCOCC1)C1(c2cc(-c3ccccc3)on2)CC1,test_scaffolds
CC1CN(C(=O)C2(c3cc(-c4ccccc4)on3)CC2)CC(C)O1,test_scaffolds
CN1CCN(C(=O)C2(c3cc(-c4ccccc4)on3)CC2)CC1,test_scaffolds
CCN1CCN(C(=O)C2(c3cc(-c4ccccc4)on3)CC2)CC1,test_scaffolds
CC(=O)N1CCN(C(=O)C2(c3cc(-c4ccccc4)on3)CC2)CC1,test_scaffolds
O=C(N1CCOCC1)C1(c2cc(-c3ccccc3F)on2)CC1,test_scaffolds
CC1CN(C(=O)C2(c3cc(-c4ccccc4F)on3)CC2)CC(C)O1,test_scaffolds
CN1CCN(C(=O)C2(c3cc(-c4ccccc4F)on3)CC2)CC1,test_scaffolds
CCN1CCN(C(=O)C2(c3cc(-c4ccccc4F)on3)CC2)CC1,test_scaffolds
COc1cccc(-c2cc(C3(C(=O)N4CCOCC4)CC3)no2)c1,test_scaffolds
COc1cccc(-c2cc(C3(C(=O)N4CCN(C)CC4)CC3)no2)c1,test_scaffolds
O=C(N1CCOCC1)C1(c2cc(-c3ccc(Cl)cc3)on2)CC1,test_scaffolds
CN1CCN(C(=O)C2(c3cc(-c4ccc(Cl)cc4)on3)CC2)CC1,test_scaffolds
N#Cc1ccc(C(=O)N2CCN(CC(O)c3cccs3)CC2)cc1,test_scaffolds
O=C(C1CC1)N1CCN(CC(O)c2cccs2)CC1,test_scaffolds
O=C(CCC1CCCC1)N1CCN(CC(O)c2cccs2)CC1,test_scaffolds
Cc1ccccc1C(=O)N1CCN(CC(O)c2cccs2)CC1,test_scaffolds
Cc1cccc(C(=O)N2CCN(CC(O)c3cccs3)CC2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCN(CC(O)c3cccs3)CC2)cc1,test_scaffolds
Cc1ccc(C(=O)N2CCN(CC(O)c3cccs3)CC2)cc1C,test_scaffolds
O=C(Cn1cccn1)N1CCN(CC(O)c2cccs2)CC1,test_scaffolds
COCC1CCCN(C(=O)c2ccc(=O)n(C)n2)C1,test_scaffolds
COCC1CCCN(C(=O)Cc2noc3ccccc23)C1,test_scaffolds
COCC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
COCC1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
COCC1CCCN(C(=O)COc2ccc(Cl)cc2)C1,test_scaffolds
COCC1CCCN(C(=O)COc2ccc(Cl)cc2Cl)C1,test_scaffolds
COCC1CCCN(C(=O)C(C)Oc2ccccc2)C1,test_scaffolds
COCC1CCCN(C(=O)COc2ccccc2OC)C1,test_scaffolds
COCC1CCCN(C(=O)COc2cccc(OC)c2)C1,test_scaffolds
COCC1CCCN(C(=O)COc2ccc(OC)cc2)C1,test_scaffolds
CCOc1ccc(OCC(=O)N2CCCC(COC)C2)cc1,test_scaffolds
COCC1CCCN(C(=O)COc2ccccc2C)C1,test_scaffolds
COCC1CCCN(C(=O)COc2cccc(C)c2)C1,test_scaffolds
COCC1CCCN(C(=O)COc2ccc(C)cc2)C1,test_scaffolds
COCC1CCCN(C(=O)COc2ccccc2F)C1,test_scaffolds
COCC1CCCN(C(=O)COc2ccc(F)cc2)C1,test_scaffolds
COCC1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1,test_scaffolds
COCC1CCCN(C(=O)Cc2c(C)noc2C)C1,test_scaffolds
COCC1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCCC(COCc2ccccc2)C1,test_scaffolds
C#CCOCC1CCCN(C(=O)c2ccc(=O)n(C)n2)C1,test_scaffolds
C#CCOCC1CCCN(C(=O)Cc2noc3ccccc23)C1,test_scaffolds
C#CCOCC1CCCN(C(=O)C2CCCCC2)C1,test_scaffolds
C#CCOCC1CCCN(C(=O)CC2CCCC2)C1,test_scaffolds
C#CCOCC1CCCN(C(=O)COc2ccc(Cl)cc2)C1,test_scaffolds
C#CCOCC1CCCN(C(=O)C(C)Oc2ccccc2)C1,test_scaffolds
C#CCOCC1CCCN(C(=O)COc2ccccc2OC)C1,test_scaffolds
C#CCOCC1CCCN(C(=O)COc2cccc(OC)c2)C1,test_scaffolds
C#CCOCC1CCCN(C(=O)COc2ccc(OC)cc2)C1,test_scaffolds
C#CCOCC1CCCN(C(=O)COc2ccccc2C)C1,test_scaffolds
C#CCOCC1CCCN(C(=O)COc2cccc(C)c2)C1,test_scaffolds
C#CCOCC1CCCN(C(=O)COc2ccc(C)cc2)C1,test_scaffolds
C#CCOCC1CCCN(C(=O)COc2ccc(F)cc2)C1,test_scaffolds
C#CCOCC1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1,test_scaffolds
C#CCOCC1CCCN(C(=O)Cc2c(C)noc2C)C1,test_scaffolds
C#CCOCC1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1,test_scaffolds
O=C(c1cc(-c2cccs2)n[nH]1)N1CC(c2nc3ccccc3[nH]2)C1,test_scaffolds
O=C(c1ccc2ccccc2c1)N1CC(c2nc3ccccc3[nH]2)C1,test_scaffolds
O=C(c1cc(=O)c2ccccc2o1)N1CC(c2nc3ccccc3[nH]2)C1,test_scaffolds
COc1nn(C)cc1C(=O)N1CC(c2nc3ccccc3[nH]2)C1,test_scaffolds
O=C(c1cnc2ccccc2n1)N1CC(c2nc3ccccc3[nH]2)C1,test_scaffolds
O=C(C1CCC1)N1CC(c2nc3ccccc3[nH]2)C1,test_scaffolds
O=C(c1ccc2cc[nH]c2c1)N1CC(c2nc3ccccc3[nH]2)C1,test_scaffolds
O=S(=O)(c1cccs1)N1CC(c2nc3ccccc3[nH]2)C1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CC(c3nc4ccccc4[nH]3)C2)s1,test_scaffolds
O=C(Nc1cccc2ncccc12)c1csc(Nc2ncccn2)n1,test_scaffolds
Cc1cc(C)nc(Nc2nc(C(=O)NCc3nc(C)no3)cs2)n1,test_scaffolds
Cc1cccc(C(=O)NC(C)C(=O)NCCC(=O)N2CCCCC2)c1,test_scaffolds
O=C(N=c1[nH]c2ccccc2n1-c1ccccc1)c1cnns1,test_scaffolds
COc1cc(=O)n(-c2ccccc2C)nc1C(=O)N1CCN(C)CC1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(C(=O)Cn2ccc3ccccc32)CC1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(C(=O)CNC(=O)c2ccccc2)CC1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(C(=O)Cn2cnc3ccccc32)CC1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(C(=O)CC2CCCCC2)CC1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(C(=O)Cc2cccc3ccccc23)CC1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(C(=O)Cc2cccs2)CC1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(C(=O)c2cc(C3CC3)on2)CC1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
Cc1ccccc1NC(=O)CN1CCN(c2c(C)n[nH]c2C)CC1,test_scaffolds
Cc1cccc(NC(=O)CN2CCN(c3c(C)n[nH]c3C)CC2)c1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(c3c(C)n[nH]c3C)CC2)cc1,test_scaffolds
Cc1cccc(NC(=O)CN2CCN(c3c(C)n[nH]c3C)CC2)c1C,test_scaffolds
Cc1ccc(C)c(NC(=O)CN2CCN(c3c(C)n[nH]c3C)CC2)c1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(c3c(C)n[nH]c3C)CC2)c(C)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)CN2CCN(c3c(C)n[nH]c3C)CC2)c1,test_scaffolds
CCc1ccc(NC(=O)CN2CCN(c3c(C)n[nH]c3C)CC2)cc1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(CC(=O)Nc2ccccc2F)CC1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(CC(=O)Nc2cccc(F)c2)CC1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(CC(=O)Nc2cccc(Cl)c2)CC1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(CC(=O)Nc2ccc(F)cc2F)CC1,test_scaffolds
COc1ccccc1NC(=O)CN1CCN(c2c(C)n[nH]c2C)CC1,test_scaffolds
COc1cccc(NC(=O)CN2CCN(c3c(C)n[nH]c3C)CC2)c1,test_scaffolds
COc1ccc(NC(=O)CN2CCN(c3c(C)n[nH]c3C)CC2)cc1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(CC(=O)NCc2ccco2)CC1,test_scaffolds
Cc1n[nH]c(C)c1N1CCN(CC(=O)N(C)c2ccccc2)CC1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(c3c(C)n[nH]c3C)CC2)cc1C,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1N1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1nn(-c2ccccn2)c(C)c1N1CCN(C(=O)C2CCC2)CC1,test_scaffolds
Cn1nnnc1SCC(=O)Nc1ncc(C#N)s1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ncc(C#N)s1,test_scaffolds
N#Cc1cnc(NC(=O)CCn2cnc3ccccc3c2=O)s1,test_scaffolds
N#Cc1cnc(NC(=O)c2ccc3ccccc3c2)s1,test_scaffolds
N#Cc1cnc(NC(=O)CCCc2ccccc2)s1,test_scaffolds
N#Cc1cnc(NC(=O)Cn2c(=O)oc3ccccc32)s1,test_scaffolds
Cc1nc(CNC(=O)NC2CCc3cc(Cl)ccc32)oc1C,test_scaffolds
CC(NC(=O)NCc1ccc(C(N)=O)cc1)c1ccc(F)c(Cl)c1,test_scaffolds
Cc1nc(CNC(=O)NC(C)c2ccc(F)c(Cl)c2)oc1C,test_scaffolds
O=C(NCCO)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
O=C(NCCCO)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CC(=O)NCCNC(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CC(CO)NC(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CNC(=O)CCNC(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
COc1ccc(NC(=O)c2csnn2)cc1OCc1cccnc1,test_scaffolds
COc1ccc(NC(=O)c2csnn2)cc1OCc1ccncc1,test_scaffolds
COc1cccc(OCC(=O)Nc2cnn(CC3CCCO3)c2)c1,test_scaffolds
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)c2csnn2)CC1,test_scaffolds
COc1ccc(OC(C)C(=O)Nc2cnn(CC3CCCO3)c2)cc1,test_scaffolds
O=C(CCN1CCOCC1)Nc1cccc(CNC(=O)N2CCC2)c1,test_scaffolds
O=C(Nc1cnn(CC2CCCO2)c1)c1ccc2cc[nH]c2c1,test_scaffolds
CC(C)COc1cccc(CNC(=O)NCc2ccc(O)cc2)c1,test_scaffolds
CC(C)COc1cccc(CNC(=O)NCc2cccc(C#N)c2)c1,test_scaffolds
CC(C)COc1cccc(CNC(=O)N2CCNC(=O)C2)c1,test_scaffolds
Cc1nc(CNC(=O)NCc2cccc(OCC(C)C)c2)oc1C,test_scaffolds
CC1CC1C(=O)NCCC(=O)NCc1cccc(N2CCOC2=O)c1,test_scaffolds
CC1CN(Cc2ccc(CNC(=O)c3csnn3)cc2)CC(C)O1,test_scaffolds
CCn1nnc2c(N3CCN(Cc4ccccc4)CC3)ncnc21,test_scaffolds
COc1ccc(C(=O)NCCN2CCN(c3ccccc3)CC2)cc1,test_scaffolds
O=C(NCCN1CCN(c2ccccc2)CC1)c1c(F)cccc1F,test_scaffolds
O=C(NCCN1CCN(c2ccccc2)CC1)c1cccc(F)c1,test_scaffolds
O=C(NCCN1CCN(c2ccccc2)CC1)c1ccccc1Cl,test_scaffolds
N#Cc1ccc(C(=O)NCCN2CCN(c3ccccc3)CC2)cc1,test_scaffolds
O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc(F)cc1F,test_scaffolds
O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc(F)c(F)c1,test_scaffolds
O=C(NCCN1CCN(c2ccccc2)CC1)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)NCCN2CCN(c3ccccc3)CC2)cc1,test_scaffolds
Cn1cccc(C(=O)NCCN2CCN(c3ccccc3)CC2)c1=O,test_scaffolds
Cc1ccccc1C(=O)NCCN1CCN(c2ccc(F)cc2)CC1,test_scaffolds
O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1F,test_scaffolds
O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1cccc(F)c1,test_scaffolds
O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccccc1,test_scaffolds
Cc1cccc(C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)c1,test_scaffolds
Cc1ccc(C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1,test_scaffolds
O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1,test_scaffolds
Cc1ccccc1C(=O)NCCN1CCN(c2ccccc2F)CC1,test_scaffolds
O=C(NCCN1CCN(c2ccccc2F)CC1)c1ccccc1F,test_scaffolds
O=C(NCCN1CCN(c2ccccc2F)CC1)c1ccc(F)cc1,test_scaffolds
O=C(NCCN1CCN(c2ccccc2F)CC1)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)NCCN2CCN(c3ccccc3F)CC2)cc1,test_scaffolds
O=C(NCCO)NCC1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
O=C(NCCCO)NCC1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
CCC(CO)NC(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
CC(CO)NC(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
CN(C)C(=O)Cn1cc(C(=O)NCc2ccccn2)nn1,test_scaffolds
CN(C)C(=O)Cn1cc(C(=O)NCC2CCCO2)nn1,test_scaffolds
Cc1sc(=O)n(CC(=O)N(C)Cc2ccncc2)c1C,test_scaffolds
Cc1nc(Cc2ccccc2)sc1C(=O)N1CCCC1C(N)=O,test_scaffolds
CN(C)C(=O)Cn1cc(C(=O)NC2CCCC(C(F)(F)F)C2)nn1,test_scaffolds
CN(C)C(=O)Cn1cc(C(=O)N(C)C2CCCCC2)nn1,test_scaffolds
CN(C)C(=O)Cn1cc(C(=O)NC2CCCCC2)nn1,test_scaffolds
CCC(C)(C)C1CCC(NC(=O)c2cn(CC(=O)N(C)C)nn2)CC1,test_scaffolds
CN(C)C(=O)Cn1cc(C(=O)NCc2nnc3n2CCCCC3)nn1,test_scaffolds
CC(NC(=O)c1cn(CC(=O)N(C)C)nn1)C1CCCO1,test_scaffolds
CCOCCOCC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CCOCCOCC(=O)Nc1cccc2ncccc12,test_scaffolds
CN(C)C(=O)Cn1cc(C(=O)NCC2Cc3ccccc3O2)nn1,test_scaffolds
CN(C)C(=O)Cn1cc(C(=O)N(Cc2cccs2)C2CC2)nn1,test_scaffolds
CC(C)(C)NC(=O)c1cccc(NC(=O)CCc2ccncc2)c1,test_scaffolds
CC(C)(C)NC(=O)c1cccc(NC(=O)c2cnns2)c1,test_scaffolds
CCOCCOCC(=O)Nc1cccc2cccnc12,test_scaffolds
CC(C)CCN(C(=O)c1cn(CC(=O)N(C)C)nn1)C1CC1,test_scaffolds
CC1CCCC(NC(=O)c2cn(CC(=O)N(C)C)nn2)C1,test_scaffolds
Cc1ccc2cc(C(=O)NC3CCCCNC3=O)c(C)nc2c1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)NC3CCCCNC3=O)cc2c1,test_scaffolds
COc1ccc2oc(C)c(C(=O)NC3CCCCNC3=O)c2c1,test_scaffolds
O=C1CN(C(=O)NCCCOCCc2ccccc2)CCN1,test_scaffolds
CCc1nc(CC(=O)N(CC2CCOC2)C2CC2)cs1,test_scaffolds
O=C(c1ccc(OCC2CC2)cc1)N(CC1CCOC1)C1CC1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)N(CC3CCOC3)C3CC3)s2)o1,test_scaffolds
CCC1c2ccsc2CCN1C(=O)c1cn(CC(=O)N(C)C)nn1,test_scaffolds
CN(C)C(=O)Cn1cc(C(=O)Nc2ccc(N3CCCC3)nc2)nn1,test_scaffolds
CN(C)C(=O)Cn1cc(C(=O)N2CCOC3CCCCC32)nn1,test_scaffolds
CCOc1ccc(CCC(=O)N(C)CC2CCCO2)cc1,test_scaffolds
CN(C)C(=O)Cn1cc(C(=O)N(C)CC2CCCO2)nn1,test_scaffolds
CN(C)C(=O)Cn1cc(C(=O)N(C)Cc2ccccn2)nn1,test_scaffolds
Cc1cccc(CNC(=O)c2cn(CC(=O)N(C)C)nn2)n1,test_scaffolds
CCOCCOCC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
O=C(CN1CCCCCC1=O)N1CCC(COc2ccccc2)CC1,test_scaffolds
CCCC1CCC(NC(=O)c2cn(CC(=O)N(C)C)nn2)CC1,test_scaffolds
NC(=O)NCCC(=O)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
CCOC(=O)C(Cc1ccccc1)NC(=O)C1CCCO1,test_scaffolds
O=C(Cn1cnnn1)N1CCCC1Cc1ccccc1Cl,test_scaffolds
COc1c(Cl)cccc1NC(=O)CNC(=O)COc1ccccc1,test_scaffolds
CC(=O)N1CCCC1C(=O)NCCNc1ncccc1C(F)(F)F,test_scaffolds
N#Cc1c(F)cccc1N1CCN(C(=O)c2csnn2)CC1,test_scaffolds
O=C(Nc1ccc(OCc2cccnc2)c(Cl)c1)c1csnn1,test_scaffolds
O=C(NCCN1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1,test_scaffolds
O=C(NCCN1CCN(c2ccccc2F)CC1)c1cccc(F)c1,test_scaffolds
Cc1cccc(C(=O)NCCN2CCN(c3ccccc3F)CC2)c1,test_scaffolds
NC(=O)NCCC(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
Cc1cc(C(=O)N2CCN(C)CC2)nn1CC(=O)N1CCCC(C)C1,test_scaffolds
COc1ccc(OCCCNC(=O)c2n[nH]c3ccccc23)cc1,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
CCCS(=O)(=O)NCC(c1cccs1)N1CCC(C)CC1,test_scaffolds
CC1CCCC(NC(=O)NC2c3ccccc3CC2O)C1C,test_scaffolds
CC1CCCCC1NC(=O)NC1c2ccccc2CC1O,test_scaffolds
Cc1ccc(OCCNC(=O)NC2c3ccccc3CC2O)cc1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)NC2c3ccccc3CC2O)n1,test_scaffolds
O=C(NCCOc1ccc(Cl)cc1)NC1c2ccccc2CC1O,test_scaffolds
O=C(NCCCOc1ccccc1)NC1c2ccccc2CC1O,test_scaffolds
Cc1nc(CNC(=O)NC2c3ccccc3CC2O)cs1,test_scaffolds
CC(NC(=O)NC1c2ccccc2CC1O)c1ccc2c(c1)OCO2,test_scaffolds
COc1cccc(OCCNC(=O)NC2c3ccccc3CC2O)c1,test_scaffolds
O=C(NCCOc1cccc(F)c1)NC1c2ccccc2CC1O,test_scaffolds
O=C(NCCOc1cccc(Cl)c1)NC1c2ccccc2CC1O,test_scaffolds
Cc1cccc(OCC(C)NC(=O)NC2c3ccccc3CC2O)c1,test_scaffolds
Cc1cc(C)cc(OCCNC(=O)NC2c3ccccc3CC2O)c1,test_scaffolds
CCCS(=O)(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CCCS(=O)(=O)NCC1(c2ccccc2OC)CCCC1,test_scaffolds
CN(c1cccc2ccccc12)S(=O)(=O)c1cc(C(N)=O)n(C)c1,test_scaffolds
Cc1cccc(C)c1OCCCNS(=O)(=O)N1CCCCC1,test_scaffolds
O=S(=O)(NC1CCOc2c(Cl)cccc21)c1ccccc1,test_scaffolds
O=S(=O)(NC1CCOc2c(Cl)cccc21)c1cccc(F)c1,test_scaffolds
N#Cc1ccc(S(=O)(=O)NC2CCOc3c(Cl)cccc32)cc1,test_scaffolds
N#Cc1cccc(S(=O)(=O)NC2CCOc3c(Cl)cccc32)c1,test_scaffolds
Cn1cc(S(=O)(=O)NC2CCOc3c(Cl)cccc32)cn1,test_scaffolds
O=S(=O)(NC1CCOc2c(Cl)cccc21)c1cccnc1,test_scaffolds
O=C(Nc1ccc(C(F)(F)F)cc1)c1cnc2sccn2c1=O,test_scaffolds
O=C1C2CCCN2C(c2ccncc2)N1c1cccc(Cl)c1,test_scaffolds
NC(=O)C1(CNC(=O)C2CCCOC2c2ccccc2)CCOCC1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)NCC2CCCC(C)C2)cc1,test_scaffolds
COc1ccccc1S(=O)(=O)NCC1CCCC(C)C1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)NCC2CCCC(C)C2)c1,test_scaffolds
CC(=O)Nc1ccc(C)c(S(=O)(=O)NCC2CCCC(C)C2)c1,test_scaffolds
CC1CCCC(CNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)NCC1CCCC(C)C1,test_scaffolds
CC1CCCC(CNS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1,test_scaffolds
CC1CCCC(CNS(=O)(=O)c2ccc(C(N)=O)cc2)C1,test_scaffolds
CC1CCCC(CNS(=O)(=O)N2CC(C)OC(C)C2)C1,test_scaffolds
CC1CCCC(CNS(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1,test_scaffolds
CC1CCCC(CNS(=O)(=O)N2CCOCC2)C1,test_scaffolds
CC1CCCC(CNS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)C1,test_scaffolds
CC1CCCC(CNS(=O)(=O)c2cccc(S(C)(=O)=O)c2)C1,test_scaffolds
CC1CCCC(CNS(=O)(=O)c2cnn(C)c2)C1,test_scaffolds
CC1CCCC(CNS(=O)(=O)c2cccc(C(=O)N(C)C)c2)C1,test_scaffolds
CCN(C(C)c1cc2ccccc2o1)S(=O)(=O)N1CCOCC1,test_scaffolds
N#Cc1cccnc1N1CCCN(S(=O)(=O)c2ccccc2)CC1,test_scaffolds
CC(NS(=O)(=O)N1CCOCC1)c1ccc(F)c(Cl)c1,test_scaffolds
O=S(=O)(c1cccnc1)N1CCCC1c1cccc2ccccc12,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccccc2)CC1,test_scaffolds
Cn1cc(S(=O)(=O)N2CCC(Oc3ccccc3)CC2)cn1,test_scaffolds
CC(C)COc1cccc(CNS(=O)(=O)N2CCOCC2)c1,test_scaffolds
CC(NCc1ccccc1Cl)C(=O)NCc1ccccc1,test_scaffolds
CC(NCc1cccc(Cl)c1)C(=O)NCc1ccccc1,test_scaffolds
COc1ccc(CNC(C)C(=O)NCc2ccccc2)cc1,test_scaffolds
CCCc1sc(C(=O)N2CCOCC2)cc1CC,test_scaffolds
O=C(NCCCN1CCOCC1)c1cncn1-c1ccccc1,test_scaffolds
CC(C)n1nc(C(=O)Nc2ccccc2O)c2ccccc2c1=O,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccccc2O)CC1=O,test_scaffolds
CC(C)Cn1nc(C(=O)Nc2ccccc2O)c2ccccc2c1=O,test_scaffolds
CCCCN(C)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccccc1OC(F)F,test_scaffolds
CN(C)C(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c(O)c1,test_scaffolds
O=C(c1ccc(O)c(Cl)c1)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CN(CCc1ccccn1)C(=O)CCCc1c[nH]c2ccccc12,test_scaffolds
CC(C)C(NC(=O)c1ccccc1)C(=O)N(C)CCc1ccccn1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)N(C)CCc3ccccn3)cc2)n1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)N(C)CCc1ccccn1,test_scaffolds
CCCCC1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1,test_scaffolds
CCN(Cc1ccccc1)C(=O)CNC(=O)c1ccco1,test_scaffolds
CCN(Cc1ccccc1)C(=O)CNC(=O)c1ccc2c(c1)OCO2,test_scaffolds
CN(Cc1cnn(C)c1)c1ncnc2sc3c(c12)CCCC3,test_scaffolds
CS(=O)(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
CN(C)S(=O)(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
CCS(=O)(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
Cn1cc(S(=O)(=O)N(CC(F)(F)F)C2CC2)cc1C(N)=O,test_scaffolds
COc1ccc2c(c1)CCCC2CC(=O)N1CCN(C(C)=O)CC1,test_scaffolds
Cc1ccc(CC(=O)NC(C)c2ccncc2)s1,test_scaffolds
CS(=O)(=O)NCC(=O)N1CCC(CCc2ccccc2)CC1,test_scaffolds
Cc1ccc(CC(=O)N2CCCC2C(=O)N(C)C)s1,test_scaffolds
Cc1ccc(CC(=O)N2CCCC2C(N)=O)s1,test_scaffolds
CS(=O)(=O)NCC(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
Cc1ccc(CCC2CCN(C(=O)CNS(C)(=O)=O)CC2)cc1,test_scaffolds
O=C1CN(C(=O)NCc2cc(F)ccc2Br)CCN1,test_scaffolds
CCC1CCCN(C(=O)CNC(=O)NCc2ccco2)C1,test_scaffolds
CS(=O)(=O)NCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1ccc(CC(=O)NC2CCN(C(=O)c3ccccc3)CC2)s1,test_scaffolds
Cc1ccc(CC(=O)NCC(C)(C)N2CC(C)OC(C)C2)s1,test_scaffolds
Cc1ccc(CC(=O)N(C)Cc2ccccc2N2CCOCC2)s1,test_scaffolds
CCOc1ccc(NC(=O)CCc2ccncc2)cc1Cl,test_scaffolds
Cc1cccc(CN2CCN(C(=O)CNS(C)(=O)=O)CC2)c1,test_scaffolds
CS(=O)(=O)NCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CS(=O)(=O)NCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1ccc(CC(=O)NC(C)c2nnc3ccccn23)s1,test_scaffolds
Cc1ccc(CC(=O)NCc2cnn(Cc3ccccc3)c2)s1,test_scaffolds
Cc1ccc(CC(=O)N2CCC(C(N)=O)C2)s1,test_scaffolds
COc1ccc2c(c1)CCCC2CC(=O)NCCc1cnn(C)c1,test_scaffolds
COc1ccccc1C1(CNC(=O)CNS(C)(=O)=O)CCCC1,test_scaffolds
CS(=O)(=O)NCC(=O)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
CS(=O)(=O)NCC(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CC(C)(NC(=O)c1ccc(-c2ccc(F)cc2)s1)C(N)=O,test_scaffolds
CC(C)(NC(=O)c1nn(-c2ccccc2)c2c1CCCCC2)C(N)=O,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)NC(C)(C)C(N)=O)s2)o1,test_scaffolds
COCCOc1ccccc1NC(=O)Cn1ccc2ccccc21,test_scaffolds
COCCOc1ccccc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
COCCOc1ccccc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
COCCOc1ccccc1NC(=O)c1cc(-c2ccccc2)on1,test_scaffolds
COCCOc1ccccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
O=C(NCC1CCN(c2cccc(Br)c2)C1)c1ccoc1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(COCc3ccco3)c2)[nH]n1,test_scaffolds
O=C(NCCNc1ncccn1)C1CCN(c2ncccn2)CC1,test_scaffolds
O=C(NCCN1CCN(c2ncccn2)CC1)c1ccccc1,test_scaffolds
O=C(NCCN1CCN(c2ncccn2)CC1)c1ccc[nH]c1=O,test_scaffolds
Cc1cccc(C(=O)NCCN2CCN(c3ncccn3)CC2)c1,test_scaffolds
Cc1ccc(C)c(C(=O)NCCN2CCN(c3ncccn3)CC2)c1,test_scaffolds
O=C(NCC1CCN(c2ccc(F)cc2)C1)c1cn2cccnc2n1,test_scaffolds
CCC(C)C(C)NC(=O)CSc1nnnn1C1CCCC1,test_scaffolds
CCC(C)C(C)NC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
Cc1nccc(CNC(=O)NC(C)c2cccc(OC(C)C)c2)n1,test_scaffolds
CCCOc1cccc(CNC(=O)NCc2ccnc(C)n2)c1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)NCC3COCCO3)CC2)cc1C,test_scaffolds
N#Cc1ccc(N2CCCN(C(=O)NCC3COCCO3)CC2)cc1,test_scaffolds
CC(C)(C#N)C(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1csnn1,test_scaffolds
O=C(NC(c1ccc(Cl)cc1)c1ccsc1)C1COCCO1,test_scaffolds
Cc1ccc(C(=O)N2CCC(N(C)c3ccccc3)CC2)cn1,test_scaffolds
CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CC(Cn1cccn1)NC(=O)c1cc(Cl)ccc1-n1cnnn1,test_scaffolds
CCC(C)C(C)NS(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
Cc1noc(CCCC(=O)NCCc2c(F)cccc2F)n1,test_scaffolds
CC(C)COc1ccc(CNC(=O)NCc2cccc(C#N)c2)cc1,test_scaffolds
COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cc(C)ccc1O,test_scaffolds
Cc1ccc(O)c(S(=O)(=O)Nc2ccc(-n3cncn3)cc2)c1,test_scaffolds
Cc1c(C)c2ccc3c(c2oc1=O)CN(CC1CCCO1)CO3,test_scaffolds
CN(c1cccc2ccccc12)S(=O)(=O)c1c[nH]c2ncccc12,test_scaffolds
CC(=O)N1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1,test_scaffolds
Cc1nccn1-c1ccc(CNC(=O)NC(C2CC2)C2CC2)cn1,test_scaffolds
Cc1c(C)c2cc(Cl)c3c(c2oc1=O)CN(CC1CCCO1)CO3,test_scaffolds
CCc1cc(=O)oc2c3c(c(Cl)cc12)OCN(CC1CCCO1)C3,test_scaffolds
Cc1cc(=O)oc2c3c(ccc12)OCN(C1CCCC1)C3,test_scaffolds
CCCc1cc(=O)oc2c3c(ccc12)OCN(CC1CCCO1)C3,test_scaffolds
CN(C)c1ncccc1C(=O)NCc1ncc(-c2ccccc2)o1,test_scaffolds
O=C(CNC(=O)c1cc(F)cc(F)c1)NCc1ccncc1,test_scaffolds
CCn1c(CNC(=O)CN2CCc3ccccc32)nc2ccccc21,test_scaffolds
O=C(CNC(=O)c1cc(F)cc(F)c1)NCCc1ccccn1,test_scaffolds
Cc1cccc(NC(=O)C2CCN(c3cccc(F)n3)CC2)n1,test_scaffolds
CCc1cc(=O)oc2c3c(ccc12)OCN(CC1CCCO1)C3,test_scaffolds
Cc1cc(=O)oc2c3c(ccc12)OCN(CC1CCCO1)C3,test_scaffolds
Cn1ncc2c(N3CCCC3c3ccccn3)ncnc21,test_scaffolds
O=C(c1ccccn1)N1CCCN(c2ncccn2)CC1,test_scaffolds
COc1ccnc(N2CCCN(C(=O)c3ccccn3)CC2)n1,test_scaffolds
N#Cc1ccc(N2CCCN(C(=O)c3ccccn3)CC2)nc1,test_scaffolds
O=C(c1ccccn1)N1CCCN(c2ncnc3[nH]cnc23)CC1,test_scaffolds
CCN(c1ccc2nnnn2n1)C(C)c1cc2ccccc2o1,test_scaffolds
COc1ccc(-n2ccc(CNc3ncnc4sccc34)n2)cc1,test_scaffolds
COc1ccccc1C(=O)N1CCCN(c2ncccn2)CC1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)NCc1ncc(-c2ccccc2)o1,test_scaffolds
Cc1cc(=O)oc2c3c(c(Cl)cc12)OCN(CC1CCCO1)C3,test_scaffolds
Cc1nc(C)c(C(=O)N2CCC(c3nnc4n3CCC4)CC2)s1,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CCC(c2nnc3n2CCC3)CC1,test_scaffolds
O=C(c1ccc2[nH]cnc2c1)N1CCC(c2nnc3n2CCC3)CC1,test_scaffolds
CN(C)C(=O)c1cc(NC(=O)c2cccc3cn[nH]c23)ccc1Cl,test_scaffolds
O=C(CC1CCCO1)N1CCC(c2nnc3n2CCC3)CC1,test_scaffolds
Cc1ncsc1C(=O)N1CCC(c2nnc3n2CCC3)CC1,test_scaffolds
Cc1ncc(CN(C)C(=O)c2[nH]c3c(c2C)C(=O)CCC3)s1,test_scaffolds
Cn1ncc2c(N3CCCC3c3cccc4ccccc34)ncnc21,test_scaffolds
OCCn1cc(Nc2nc(-c3cccs3)nc3ccccc23)cn1,test_scaffolds
COc1ccc(OCCCNc2ccc(C#N)cn2)cc1,test_scaffolds
NC(=O)c1cnc(NCC(O)COc2ccc(F)cc2)c(Cl)c1,test_scaffolds
N#Cc1ccc(N2CCC(NC(=O)c3cccs3)CC2)nc1,test_scaffolds
COc1cc2c(cc1OC)CCN(c1ncccc1C#N)CC2,test_scaffolds
O=C(CNc1cnc2ccccc2n1)N1CCCc2ccccc21,test_scaffolds
COc1ccnc(NC(CC(=O)N(C)C)c2ccccc2)n1,test_scaffolds
CN(C)C(=O)CC(Nc1nccc(C(F)(F)F)n1)c1ccccc1,test_scaffolds
Cc1nc2cc(NC(=O)CNC(=O)c3cc(F)cc(F)c3)ccc2o1,test_scaffolds
C#CCN1CCC(C(=O)NC2CCc3ccccc32)CC1,test_scaffolds
COc1cc(CNC(=O)CNC(=O)c2cc(F)cc(F)c2)ccn1,test_scaffolds
COc1ccc2c(c1)CCCC2CC(=O)N1CCn2cccc2C1C,test_scaffolds
O=C(CNC(=O)c1cc(F)cc(F)c1)Nc1nc(C2CC2)cs1,test_scaffolds
C=C(C)CN(CC)C(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
CCNC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
CCCCNC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(F)(F)F,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2ccc(C)cc2O)CC1=O,test_scaffolds
C#CCN1CCC(C(=O)NCc2cc(C)nc3ccccc23)CC1,test_scaffolds
O=C(NCC(=O)N1CCCc2ccccc21)NCc1ccccn1,test_scaffolds
COCCOc1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
COCCOc1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
CCC(C)Oc1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
Cc1cc(NC(=O)NCc2ccco2)ccc1Oc1cccnc1,test_scaffolds
Cc1ccc(C)n1-c1c(C(=O)N2CCCCCC2)cnn1C,test_scaffolds
CCNC(=O)NC1(C(=O)NCc2ccccn2)CCCC1,test_scaffolds
CCNC(=O)NC1(C(=O)NCc2cccnc2)CCCC1,test_scaffolds
C=CCN(CC=C)C(=O)c1ccc(-n2c(C)c[nH]c2=O)cc1,test_scaffolds
C=CCN(CC=C)C(=O)c1cccc(-n2c(C)c[nH]c2=O)c1,test_scaffolds
Cc1cc(C)c(NC(=O)Cn2c(C)c(C)sc2=O)c(C)c1,test_scaffolds
O=C(c1ccc(NC2CC2)nc1)N1CCN(c2ncccn2)CC1,test_scaffolds
CCc1cccc(C)c1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
CC(=O)c1ccc(OC(=O)c2ccnc(-n3cncn3)c2)cc1,test_scaffolds
Cc1sc(=O)n(CC(=O)Oc2cccc3ccccc23)c1C,test_scaffolds
O=C(NCc1ccncc1)C1(c2cccc(F)c2)CCCCC1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2c(C(C)C)cccc2C(C)C)c1C,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)NCc1cccc(O)c1)CC2,test_scaffolds
O=C1CN(C(=O)C2(c3ccc(Cl)cc3)CCOCC2)CCN1,test_scaffolds
O=C1CN(C(=O)C2(c3cccc(F)c3)CCOCC2)CCN1,test_scaffolds
O=C1CN(C(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1,test_scaffolds
Cc1noc(CCCC(=O)Nc2ccn(Cc3ccccc3)n2)n1,test_scaffolds
CCNC(=O)NC1(C(=O)NCC(C)(C)N2CCOCC2)CCCC1,test_scaffolds
O=C(NCc1cccc(O)c1)N1CCc2ccccc2C1,test_scaffolds
CCOC(CC)C(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(F)c(F)c2F)c1C,test_scaffolds
CCOC(CC)C(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2c(F)cccc2F)c1C,test_scaffolds
CCNC(=O)NC1(C(=O)NCCC(=O)N2CCCC2)CCCC1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2C(C)(C)C)c1C,test_scaffolds
CCCNC(=O)CNC(=O)c1ccc(-n2c(C)c[nH]c2=O)cc1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)CNS(C)(=O)=O)cc2)cs1,test_scaffolds
COc1ccccc1OC(=O)c1ccc(-n2c(C)c[nH]c2=O)cc1,test_scaffolds
COc1ccc2c(c1)CCCC2CC(=O)Nc1cccc(C(N)=O)c1,test_scaffolds
CCOC(CC)C(=O)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
Cc1ccc(C)n1-c1c(C(=O)OCCCc2cccnc2)cnn1C,test_scaffolds
CCOC(CC)C(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCOC(CC)C(=O)Nc1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
NC(=O)C(NC(=O)c1ccc(NC2CC2)nc1)c1ccccc1,test_scaffolds
COc1ccc(-n2ccc(C(=O)OCc3nc4ccccc4[nH]3)n2)cc1,test_scaffolds
O=C(NCCc1cccnc1)C1(c2ccc(Cl)cc2)CCOCC1,test_scaffolds
O=C(NCCc1cccnc1)C1(c2cccc(F)c2)CCOCC1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(C#N)c(Cl)c2)c1C,test_scaffolds
COC(=O)CCCN(C)C(=O)c1ccc(-n2c(C)c[nH]c2=O)cc1,test_scaffolds
Cc1c[nH]c(=O)n1-c1ccc(C(=O)N(C)C(C)CC(C)C)cc1,test_scaffolds
O=C(NCc1cccc(F)c1)c1ccc(NC2CC2)nc1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)c1C,test_scaffolds
Cc1ccc(CC(=O)Nc2cccc(-c3nnco3)c2)s1,test_scaffolds
Cn1cnnc1CNC(=O)C1(c2ccc(Cl)cc2)CCOCC1,test_scaffolds
Cc1ccccc1OCCNC(=O)NCCc1ccccn1,test_scaffolds
CS(=O)(=O)c1ccc(CNC(=O)c2ccc(NC3CC3)nc2)cc1,test_scaffolds
Cc1sc(-n2cccc2)c(C(=O)NCCCC(N)=O)c1C,test_scaffolds
CC(C)(C)C(=O)N1CCC(NC(=O)c2ccc(NC3CC3)nc2)CC1,test_scaffolds
CCNC(=O)NC1(C(=O)NCc2ccc(OC(C)C)nc2)CCCC1,test_scaffolds
Cn1cc(CCNC(=O)C2(c3ccc(Cl)cc3)CCOCC2)cn1,test_scaffolds
Cc1ccc(C(=O)Nc2cccnc2-n2ccnc2C)s1,test_scaffolds
COc1cc(C)ccc1Oc1ccc(NC(=O)c2csnn2)cn1,test_scaffolds
CC(NC(=O)c1cnn(Cc2ccccc2)c1)C(=O)N1CCCCC1,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)COc1ccc2c(c1)CCC2,test_scaffolds
CCc1cc(C(=O)Nc2cccnc2-n2ccnc2C)sc1C,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)c1cc2c(s1)CCC2,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
Cc1c(C(=O)Nc2cccnc2-n2ccnc2C)oc2ccccc12,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)C1CC2CCC1C2,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2cccnc2-n2ccnc2C)s1,test_scaffolds
Cc1cc(C(=O)Nc2cccnc2-n2ccnc2C)sc1C,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)C(C)OCc1ccccc1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)Nc3cccnc3-n3ccnc3C)cc12,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)CCCN1CCOC1=O,test_scaffolds
Cc1ccc2oc(C(=O)Nc3cccnc3-n3ccnc3C)cc2c1,test_scaffolds
Cc1c(C(=O)Nc2cccnc2-n2ccnc2C)oc2c(C)cccc12,test_scaffolds
CCc1ccsc1C(=O)Nc1cccnc1-n1ccnc1C,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)c1cc(C(N)=O)cs1,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)CCc1nccs1,test_scaffolds
O=C(Nc1nncs1)C1(c2ccc(Cl)cc2)CCOCC1,test_scaffolds
O=C(Nc1nncs1)C1(c2cccc(F)c2)CCOCC1,test_scaffolds
O=C(Nc1nncs1)C1(c2ccc(F)cc2)CCOCC1,test_scaffolds
Cc1cc(NC(=O)C2(c3ccc(Cl)cc3)CCOCC2)n(C)n1,test_scaffolds
Cc1cc(NC(=O)C2(c3cccc(F)c3)CCOCC2)n(C)n1,test_scaffolds
CCOC(CC)C(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
CN(Cc1ccccn1)C(=O)Cc1csc(-c2ccccn2)n1,test_scaffolds
CN(Cc1ccccn1)C(=O)CCc1nc(-c2ccncc2)no1,test_scaffolds
CS(=O)(=O)NC1(C(=O)Nc2ccc3ccccc3n2)CCCCC1,test_scaffolds
CN(Cc1ccccn1)C(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N(C)Cc1ccccn1,test_scaffolds
CN(Cc1ccccn1)C(=O)C1CCN(c2ccc(F)c(F)c2)C1=O,test_scaffolds
Cc1cc(C)cc(N2CCC(C(=O)N(C)Cc3ccccn3)C2=O)c1,test_scaffolds
Cc1ccc(N2CCC(C(=O)N(C)Cc3ccccn3)C2=O)cc1C,test_scaffolds
Cc1ccc(N2CCC(C(=O)N(C)Cc3ccccn3)C2=O)cc1,test_scaffolds
CCNC(=O)NC1(C(=O)NCc2cccc(C)n2)CCCC1,test_scaffolds
CCNC(=O)NC1(C(=O)Nc2nc(CC)c(C)s2)CCCC1,test_scaffolds
CCC(NC(=O)N(CC(C)C)C1CC1)c1ccc2c(c1)OCCO2,test_scaffolds
CCOC(CC)C(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
CCc1noc(C)c1C(=O)N1CCN(C(C#N)C2CCCCC2)CC1,test_scaffolds
CCC(NC(=O)NCc1ccccn1)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1c(C(=O)N2CCN(C(C#N)C3CCCCC3)CC2)cnn1C,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(NC(=O)c2cnn(C)c2C)cc1,test_scaffolds
COCCCC(=O)Nc1ccc(NC(=O)c2cnoc2C)cc1,test_scaffolds
COC(C)C(=O)Nc1ccc(NC(=O)c2cnoc2C)cc1,test_scaffolds
CCOC(CC)C(=O)Nc1ccc(NC(=O)c2cnoc2C)cc1,test_scaffolds
Cc1ccc(CC(=O)NCCC(=O)NC2CCCCC2)s1,test_scaffolds
O=C(c1ccc(NC2CC2)nc1)N1CCCC1C1CCCC1,test_scaffolds
O=C(NCCn1nc2ccccn2c1=O)c1cc(=O)c2ccccc2[nH]1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2C(N)=O)c1C,test_scaffolds
CCc1ccsc1C(=O)NCCn1nc2ccccn2c1=O,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2ccc(-c3csnn3)cc2)CC1,test_scaffolds
CC(=O)c1cc(C(=O)Nc2ccc(-c3csnn3)cc2)n(C)c1,test_scaffolds
O=C(CCn1cccn1)Nc1ccc(-c2csnn2)cc1,test_scaffolds
CCC(NC(=O)N1CCN(Cc2cc(C)on2)CC1)c1cccs1,test_scaffolds
CCC(NC(=O)N1CCN(C(=O)COC)CC1)c1cccs1,test_scaffolds
CC(C)(C)C(=O)N1CCCC(C(=O)Nc2ccccn2)C1,test_scaffolds
Cc1cnn(CCC(=O)Nc2ccc(-c3csnn3)cc2)c1,test_scaffolds
CN(Cc1cccc(C(N)=O)c1)C(=O)c1ccc(NC2CC2)nc1,test_scaffolds
CC(C)c1nnc(NC(=O)C2(c3cccc(F)c3)CCOCC2)s1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCC(N(C)c3ccccc3)CC2)cn1,test_scaffolds
CN(C)c1ncccc1C(=O)N1CCC(N(C)c2ccccc2)CC1,test_scaffolds
CCc1ncncc1C(=O)N1CCN(c2nccc(OC)n2)CC1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(Cl)c(C#N)c2)c1C,test_scaffolds
Cc1ccc(CC(=O)NCc2nc(C)c(C)o2)s1,test_scaffolds
CC(C)(NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2)C(N)=O,test_scaffolds
CCOc1ccc2c(c1)CN(Cc1ccccc1)CO2,test_scaffolds
CC(C)(NC(=O)COc1ccc(Cl)c2cccnc12)C(N)=O,test_scaffolds
CC(=CC(=O)Oc1ccc2c(c1)CCC(=O)N2)c1ccccc1F,test_scaffolds
CC(C)(C)C(=O)N1CCCC(C(=O)Nc2ccc(Cl)cn2)C1,test_scaffolds
COCCCC(=O)N1CCCC(C(=O)Nc2ccc(Cl)cn2)C1,test_scaffolds
C=CCN(C(=O)c1cc(=O)c2ccccc2[nH]1)C1CCCC1,test_scaffolds
CN(C)c1ncccc1C(=O)NCCc1cc(F)cc2c1OCOC2,test_scaffolds
CN(C)c1ccc(C(=O)NCCc2cc(F)cc3c2OCOC3)cn1,test_scaffolds
Cc1ccc(CC(=O)N(C)Cc2ccoc2C)s1,test_scaffolds
O=C(CCCN1CCOC1=O)NC1(c2ccc(Cl)cc2)CCC1,test_scaffolds
O=C(CNC(=O)NC1CC1)NCCc1cc(F)cc2c1OCOC2,test_scaffolds
Cc1ccc2nc(CNC(=O)c3cccc(-n4cnnn4)c3)cn2c1,test_scaffolds
O=C(CCC1CCCC1)NCC(=O)N1CCCc2ccccc21,test_scaffolds
O=C(NCC(=O)N1CCCc2ccccc21)c1cccc2cn[nH]c12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCC(=O)N3CCCc4ccccc43)cc12,test_scaffolds
O=C(Cn1ccc2ccccc21)NCC(=O)N1CCCc2ccccc21,test_scaffolds
O=C(Nc1ccc(Oc2ccc(Cl)cc2)nc1)c1csnn1,test_scaffolds
COCCOc1ccccc1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
COCCOc1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
Cc1cc(C(=O)NCC2CCN(c3ccc(F)cc3)C2)[nH]n1,test_scaffolds
Cc1nn(C)c2cnn(CCCNC(=O)c3ccccc3F)c12,test_scaffolds
COc1cccc(C(=O)NCCCn2ncc3c2c(C)nn3C)c1,test_scaffolds
Cc1nn(C)c2cnn(CCCNC(=O)C3CCCCC3)c12,test_scaffolds
CCn1cc(Nc2nc(N)nc3c2nc(C)n3C)c(C(N)=O)n1,test_scaffolds
CNC(=O)c1nn(C)cc1Nc1nc(N)nc2c1nc(C)n2C,test_scaffolds
CCn1ncc(Nc2nc(N)nc3c2nc(C)n3C)c1C,test_scaffolds
CCn1nc(C)c(Nc2nc(N)nc3c2nc(C)n3C)c1C,test_scaffolds
Cc1nn(C(C)C)c(C)c1Nc1nc(N)nc2c1nc(C)n2C,test_scaffolds
CCn1cc(Nc2nc(N)nc3c2nc(C)n3C)cn1,test_scaffolds
Cc1nc2c(Nc3cnn(C(C)C)c3)nc(N)nc2n1C,test_scaffolds
Cc1c(Nc2nc(N)nc3c2nc(C)n3C)c(C(N)=O)nn1C,test_scaffolds
Cc1nc2c(Nc3ccc4c(c3)OCO4)nc(N)nc2n1C,test_scaffolds
CCN(CC)C(=O)c1ccc(Cn2ncc3c2c(C)nn3C)cc1,test_scaffolds
CC(NC(=O)c1cc(NC(=O)c2ccco2)n(C)n1)c1ccncc1,test_scaffolds
Cc1ccc2c(cnn2CCC(=O)NCC2CC2)c1,test_scaffolds
Cc1ccc2c(cnn2CCC(=O)Nc2cc(C)on2)c1,test_scaffolds
Cc1nn(CCC(=O)N2CCN(C)CC2)c2ccccc12,test_scaffolds
CCOC(=O)N1CCN(C(=O)CCn2nc(C)c3ccccc32)CC1,test_scaffolds
CNc1ncc2c(n1)CN(c1ccc(OC)cc1)C2=O,test_scaffolds
CNc1ncc2c(n1)CN(c1ccc(Br)cc1)C2=O,test_scaffolds
CNc1ncc2c(n1)CN(c1cc(C)cc(C)c1)C2=O,test_scaffolds
CNc1ncc2c(n1)CN(c1cccc(OC)c1)C2=O,test_scaffolds
CNc1ncc2c(n1)CN(c1ccc(C)c(C)c1)C2=O,test_scaffolds
CNc1ncc2c(n1)CN(c1ccc(C)c(F)c1)C2=O,test_scaffolds
CNc1ncc2c(n1)CN(c1ccc(OC(F)(F)F)cc1)C2=O,test_scaffolds
CNc1ncc2c(n1)CN(Cc1ccc(Cl)cc1)C2=O,test_scaffolds
CCc1ccc(N2Cc3nc(NC)ncc3C2=O)cc1,test_scaffolds
CNc1ncc2c(n1)CN(c1ccc(C(C)C)cc1)C2=O,test_scaffolds
CNc1ncc2c(n1)CN(Cc1ccccc1)C2=O,test_scaffolds
CCCCc1ccc(N2Cc3nc(NC)ncc3C2=O)cc1,test_scaffolds
CNc1ncc2c(n1)CN(Cc1ccc(F)cc1)C2=O,test_scaffolds
CNc1ncc2c(n1)CN(Cc1cccc(C(F)(F)F)c1)C2=O,test_scaffolds
CCNc1ncc2c(n1)CN(c1ccc(F)cc1)C2=O,test_scaffolds
CCNc1ncc2c(n1)CN(c1cccc(OC)c1)C2=O,test_scaffolds
CCNc1ncc2c(n1)CN(c1ccc(C)c(C)c1)C2=O,test_scaffolds
CCNc1ncc2c(n1)CN(c1ccc(OC(F)(F)F)cc1)C2=O,test_scaffolds
CCNc1ncc2c(n1)CN(c1ccc(Cl)cc1)C2=O,test_scaffolds
CCNc1ncc2c(n1)CN(c1ccc(CC)cc1)C2=O,test_scaffolds
CCNc1ncc2c(n1)CN(c1ccc(C(C)C)cc1)C2=O,test_scaffolds
COc1ccccc1C(=O)NCCCn1ncc2c1c(C)nn2C,test_scaffolds
Cc1cc(C(=O)NCCn2ncc3c2c(C)nn3C(C)C)no1,test_scaffolds
Cc1cc(C(=O)NCCn2ncc3c2c(C)nn3C)no1,test_scaffolds
Cc1nc2c(Nc3c(C)nn(C)c3C)ncnc2[nH]1,test_scaffolds
CCn1ncc(NC(=O)CCn2ncc3c(Cl)cccc32)c1C,test_scaffolds
O=C(CCn1ncc2c(Cl)cccc21)NCC1CC1,test_scaffolds
Cc1nn(C(C)C)c(C)c1NC(=O)CCn1nc(C)c2ccccc21,test_scaffolds
CCn1cc(NC(=O)CCn2nc(C)c3ccccc32)cn1,test_scaffolds
Cc1nn(CCC(=O)Nc2cnn(C(C)C)c2)c2ccccc12,test_scaffolds
Cc1nn(CCC(=O)NCC2CC2)c2ccccc12,test_scaffolds
CCN1CCN(C(=O)CCn2nc(C)c3ccccc32)CC1,test_scaffolds
CCn1nc(C)c2ncnc(NCCN3CCOCC3)c21,test_scaffolds
CCn1nc(C)c2ncnc(NC3CCCCCC3)c21,test_scaffolds
CN1CCN(C(=O)c2nnc3ccc(N4CCOCC4)cc3n2)CC1,test_scaffolds
CCn1nc(C)c2ncnc(Nc3c(C)nn(C)c3C)c21,test_scaffolds
CCC(Nc1ncnc2c(C)nn(CC)c12)c1ccccc1,test_scaffolds
CCn1nc(C)c2ncnc(NC(C)c3ccc(C)cc3C)c21,test_scaffolds
Cc1cc(NC(=O)CCn2ncc3ccccc32)no1,test_scaffolds
CCN1C(=O)C(C)(C)c2cc(NC(=O)C3CC3)ccc21,test_scaffolds
CN1C(=O)C(C)(C)c2cc(NC(=O)C3CC3)ccc21,test_scaffolds
CC(C)(CNC(=O)NCCN1CCOCC1)c1ccc(Cl)cc1,test_scaffolds
CCCc1sc(C(=O)NCCC(=O)N2CCCC2)cc1CC,test_scaffolds
COc1ccc(C(=O)NCCC(=O)N2CCCC2)c(O)c1,test_scaffolds
CC(C)Sc1ccccc1C(=O)NCCC(=O)N1CCCC1,test_scaffolds
CCCCC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CCCCCC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
Cc1ccccc1OCC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
Cc1ccc(C)c(OCC(=O)N2CCN(Cc3ccncc3)CC2)c1,test_scaffolds
CCc1ccccc1OCC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CCCC(C)C(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
O=C(COc1ccccc1F)N1CCN(Cc2ccncc2)CC1,test_scaffolds
Cc1cccc(OC(C)C(=O)N2CCN(Cc3ccncc3)CC2)c1,test_scaffolds
Cc1cccc(C)c1OCC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
O=C(C1CC(=O)N(C2CC2)C1)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CC(=O)NCCCC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CC(C)(C)C(=O)NCC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
Cn1c(=O)n(C)c2cc(CNCC(O)c3cccc(O)c3)ccc21,test_scaffolds
O=C1CN(Cc2c(-c3ccccc3)nc3sccn23)CCN1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2ccccc2C(=O)OC)CC1,test_scaffolds
CCOC(=O)N1CCN(C(C)C(=O)Nc2ccccc2)CC1,test_scaffolds
CCOC(=O)CNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
CCOC(=O)CNC(=O)c1cccnc1Sc1ccc(C)c(C)c1,test_scaffolds
CCOC(=O)CNC(=O)c1cccnc1Sc1ccc(C)cc1C,test_scaffolds
CCCNC(=O)CCNC(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
CCOC(=O)CNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CCOC(=O)CNC(=O)Cc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CCOC(=O)CNC(=O)c1cc2ccccc2n1Cc1ccccc1,test_scaffolds
CCOC(=O)CNC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
O=C(c1cnccn1)N1CCCC1c1ccc(Cl)c(Cl)c1,test_scaffolds
CCC(C)C(C)NC(=O)Cc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CC1CN(C(=O)CNC(=O)c2ccoc2)C(C)CO1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)CC(C)C3CC3)cc12,test_scaffolds
Cc1nc2cc(NC(=O)CCNS(C)(=O)=O)ccc2o1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2csc(S(N)(=O)=O)c2)s1,test_scaffolds
Cc1ccc2nc3c(c(C(=O)N(C)C)c2c1)CCCC3,test_scaffolds
CCC(C)C(C)NC(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
Cc1cc(NC(=O)c2ccc(C(N)=O)cc2)ccc1Oc1cccnc1,test_scaffolds
Cc1cc(NC(=O)c2cnn(C)c2)ccc1Oc1cccnc1,test_scaffolds
Cc1cc(NC(=O)c2c(C)nn(C)c2C)ccc1Oc1cccnc1,test_scaffolds
Cc1cc(NC(=O)c2cnn(C)c2C)ccc1Oc1cccnc1,test_scaffolds
Cc1cc(NC(=O)CCn2cncn2)ccc1Oc1cccnc1,test_scaffolds
Cc1cccc(S(=O)(=O)Oc2nc3ccccc3[nH]2)c1,test_scaffolds
COC(=O)C(N)CSc1cc(C)nc2ccc(Cl)cc12,test_scaffolds
COC(=O)CCSc1cc(C)nc2ccccc12,test_scaffolds
CCn1nc(C)c2ncnc(NCc3cccs3)c21,test_scaffolds
CCn1nc(C)c(Nc2ncnc3c(C)nn(CC)c23)c1C,test_scaffolds
CCn1nc(C)c2ncnc(Nc3c(C)nn(C(C)C)c3C)c21,test_scaffolds
CCn1cc(Nc2ncnc3c(C)nn(CC)c23)cn1,test_scaffolds
CCn1nc(C)c2ncnc(Nc3cnn(C)c3)c21,test_scaffolds
CCn1nc(C)c2ncnc(N(C)Cc3cccs3)c21,test_scaffolds
CCn1nc(C)c2ncnc(NCc3ccccc3F)c21,test_scaffolds
CCn1nc(C)c2ncnc(NCc3cccc(F)c3)c21,test_scaffolds
CCn1nc(C)c2ncnc(NCc3ccccc3C)c21,test_scaffolds
CCn1nc(C)c2ncnc(NCc3cccc(C)c3)c21,test_scaffolds
CCn1nc(C)c2ncnc(NCc3cccc(OC)c3)c21,test_scaffolds
CCn1nc(C)c2ncnc(NC(C)c3ccccc3)c21,test_scaffolds
CCn1nc(C)c2ncnc(NCc3ccc(Cl)cc3)c21,test_scaffolds
CCn1nc(C)c2ncnc(NCc3ccc(S(N)(=O)=O)cc3)c21,test_scaffolds
CCn1nc(C)c2ncnc(NCc3ccc(OC)cc3)c21,test_scaffolds
CCn1nc(C)c2ncnc(NCc3ccccc3Cl)c21,test_scaffolds
CCn1nc(C)c2ncnc(NCc3ccc(F)cc3)c21,test_scaffolds
CCn1nc(C)c2ncnc(N(C)Cc3ccccc3)c21,test_scaffolds
CCN(Cc1ccccc1)c1ncnc2c(C)nn(CC)c12,test_scaffolds
Cn1nc(C(=O)NC2CC2)cc1OCC(=O)N1CCOCC1,test_scaffolds
Cn1nc(C(=O)N2CCCCC2)cc1OCC(=O)N1CCOCC1,test_scaffolds
CCn1nc(C)c2ncnc(NCc3ccccc3)c21,test_scaffolds
CCn1nc(C)c2ncnc(NCc3ccc(OC)c(OC)c3)c21,test_scaffolds
CCn1nc(C)c(Nc2nc(C)nc3c(C)nn(CC)c23)c1C,test_scaffolds
CCn1nc(C)c2nc(C)nc(Nc3c(C)nn(C(C)C)c3C)c21,test_scaffolds
CCn1cc(Nc2nc(C)nc3c(C)nn(CC)c23)cn1,test_scaffolds
CCn1nc(C)c2nc(C)nc(Nc3cccc(C(N)=O)c3)c21,test_scaffolds
CCn1nc(C)c2nc(C)nc(NCc3ccccc3F)c21,test_scaffolds
CCn1nc(C)c2nc(C)nc(NCc3cccc(F)c3)c21,test_scaffolds
CCn1nc(C)c2nc(C)nc(NCc3ccccc3C)c21,test_scaffolds
CCOC(=O)N1CCN(C(C)C(=O)Nc2ccc(C(C)C)cc2)CC1,test_scaffolds
CCn1nc(C)c2nc(C)nc(NCc3cccc(C)c3)c21,test_scaffolds
CN(C)C(=O)COc1cc(C(=O)NCc2ccco2)nn1C,test_scaffolds
CN(C)C(=O)COc1cc(C(=O)NCc2cccnc2)nn1C,test_scaffolds
CN(C)C(=O)COc1cc(C(=O)N2CCc3ccccc3C2)nn1C,test_scaffolds
Cn1nc(C(=O)NCc2cccs2)cc1OCC(=O)N1CCCC1,test_scaffolds
Cc1ccc(NC(=O)c2cc(OCC(=O)N3CCCC3)n(C)n2)nc1,test_scaffolds
Cc1c(CNC(=O)C2CCC(=O)N(C)C2c2ccccc2)cnn1C,test_scaffolds
CN1C(=O)CCC(C(=O)N2CCCCC2)C1c1ccccc1,test_scaffolds
O=C1CN(Cc2nc3ccccc3c(=O)n2Cc2ccco2)CCN1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)CN2CCCC(C(F)(F)F)C2)c1C,test_scaffolds
COCCNC(=O)C1CCC(C)N(C(=O)COc2ccccc2C)C1,test_scaffolds
Cc1ccccc1CN(C)CC(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
CC(=O)Nc1nc(C(=O)N2CCCC2CCc2ccccc2)cs1,test_scaffolds
Cc1nc(C)c(CC(=O)N2CCCC2CCc2ccccc2)c(=O)[nH]1,test_scaffolds
CCC(=O)Nc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
Cc1cc(C)cc(-c2nc3cc(-n4cnnc4)ccc3o2)c1,test_scaffolds
Fc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)c(Cl)c1,test_scaffolds
COc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1OC,test_scaffolds
CCOc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1,test_scaffolds
CCOc1cccc(-c2nc3cc(-n4cnnc4)ccc3o2)c1,test_scaffolds
COCc1nc2cc3c(cc2c(=O)o1)OCCCO3,test_scaffolds
C#CCNC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1,test_scaffolds
CCCCNC(=O)C1CCC(C)N(C(=O)c2ccc(=O)n(C)n2)C1,test_scaffolds
Cc1cc(C)c(CCNC(=O)c2nccnc2N)c(C)c1,test_scaffolds
Cc1cc(N2CCC(=O)CC2)nc(N2CCCC2)n1,test_scaffolds
C=CCN(C(=O)CC)c1nc(-c2ccccc2)cs1,test_scaffolds
CCCCNC(=O)C1CCC(C)N(C(=O)c2ccc3c(c2)CCC3)C1,test_scaffolds
CCCc1cc2n[nH]c(=O)n2c(NCCOC)n1,test_scaffolds
CCCc1cc2n[nH]c(=O)n2c(NCCC(C)C)n1,test_scaffolds
COCCNc1nc(C(C)C)cc2n[nH]c(=O)n12,test_scaffolds
CC(C)CCNc1nc(C(C)C)cc2n[nH]c(=O)n12,test_scaffolds
COCCNc1nc(C(C)(C)C)cc2n[nH]c(=O)n12,test_scaffolds
COCCNc1nc(COC)cc2n[nH]c(=O)n12,test_scaffolds
COCc1cc2n[nH]c(=O)n2c(NCCC(C)C)n1,test_scaffolds
CCc1c(C)nc(NCCOC)n2c(=O)[nH]nc12,test_scaffolds
CCc1c(C)nc(NCCC(C)C)n2c(=O)[nH]nc12,test_scaffolds
CCc1nc(NCCOC)n2c(=O)[nH]nc2c1C,test_scaffolds
CCc1nc(NCCC(C)C)n2c(=O)[nH]nc2c1C,test_scaffolds
O=c1cc(-c2ccncc2)nc(Nc2ccccc2)[nH]1,test_scaffolds
Cc1nc(N2CCC(C)CC2)[nH]c(=O)c1CCO,test_scaffolds
Cc1ccc(C(=O)NCC2COc3ccccc3O2)c(C)c1,test_scaffolds
COc1cc(C(=O)Oc2cccc(NC(C)=O)c2)ccc1OC(C)C,test_scaffolds
CN1CCN(C(=O)Nc2ccccc2F)C(c2ccccc2)C1,test_scaffolds
CCN(C(=O)Cn1ccc(=O)[nH]c1=O)C(C)c1cccc(OC)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(C(N)=O)c(Cl)c2)c1C,test_scaffolds
CCN(C(=O)c1cnc2[nH]nc(C)c2c1)C(C)c1cccc(OC)c1,test_scaffolds
Nc1ccc(Sc2c3c(nc4ncnn24)CCC3)cc1,test_scaffolds
Nc1ccccc1Sc1c2c(nc3ncnn13)CCC2,test_scaffolds
Cc1nc2nc3c(c(Sc4ccccc4N)n2n1)CCC3,test_scaffolds
COc1ccc(CCNc2nc(C(F)(F)F)cc(=O)[nH]2)cc1OC,test_scaffolds
CCOC(=O)C1CCCN(c2nc(C(F)(F)F)cc(=O)[nH]2)C1,test_scaffolds
CCOC(=O)C1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1,test_scaffolds
CC1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1,test_scaffolds
O=c1cc(C(F)(F)F)nc(NCCc2cccs2)[nH]1,test_scaffolds
Cc1sc(=O)n(CC(=O)N2CCCCc3ccccc32)c1C,test_scaffolds
COc1ccccc1OCCNc1nc(C(F)(F)F)cc(=O)[nH]1,test_scaffolds
CC(Nc1nc(C(F)(F)F)cc(=O)[nH]1)c1cccnc1,test_scaffolds
CC(Nc1nc(C(F)(F)F)cc(=O)[nH]1)c1ccncc1,test_scaffolds
CCOC(=O)CN1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1,test_scaffolds
CCOC(=O)C1CCCCN1c1nc(C(F)(F)F)cc(=O)[nH]1,test_scaffolds
O=c1cc(C(F)(F)F)nc(NCc2cccnc2)[nH]1,test_scaffolds
N#Cc1cc(Nc2nc(-c3ccccc3)cc3n[nH]c(=O)n23)ccc1F,test_scaffolds
CNC(=O)c1cccnc1Sc1ccc(Br)cc1,test_scaffolds
COC(=O)c1ccc(F)cc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
CCC(C)Nc1nc(C(C)(C)C)cc2n[nH]c(=O)n12,test_scaffolds
CCC(C)Nc1nc(COC)cc2n[nH]c(=O)n12,test_scaffolds
Cc1cc(F)c2c(c1)CCCN2C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)Oc2cccc(C(=O)NC3CC3)c2)c1C,test_scaffolds
Cc1ccc(CC(=O)Oc2cccc(C(=O)NC3CC3)c2)s1,test_scaffolds
COC(=O)c1ccc(CNC(=O)Cc2ccc3c(c2)OCCO3)cc1,test_scaffolds
CCN1CC(C(=O)N2CC(=O)Nc3ccccc32)CC1=O,test_scaffolds
O=c1[nH]c2ccsc2c(=O)n1CCc1cccs1,test_scaffolds
O=c1[nH]c2c(oc3ccccc32)c(=O)n1CCc1ccccc1,test_scaffolds
O=c1[nH]nc2c3[nH]cc(-c4ccccc4)c3ncn12,test_scaffolds
CCOC(=O)N1CCN(C(C)C(=O)Nc2ccccc2F)CC1,test_scaffolds
O=C(C1CC=CCC1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
Nc1ccc2nc(Nc3nc4ccccc4o3)sc2c1,test_scaffolds
COc1cc(N)cc2sc(Nc3nc4ccccc4o3)nc12,test_scaffolds
COc1ccc2oc(Nc3nc4ccc(N)cc4s3)nc2c1,test_scaffolds
COc1ccc2oc(Nc3nc4c(OC)cc(N)cc4s3)nc2c1,test_scaffolds
Cc1cc2nn(-c3cccnc3)nc2c(Br)c1N,test_scaffolds
Nc1ccc2nn(-c3cccnc3)nc2c1Br,test_scaffolds
Cc1cccc2c1cnn2CCC(=O)NCC1CC1,test_scaffolds
CC1CCCCN1C(=O)C1CCC(=O)N(C)C1c1ccccc1F,test_scaffolds
CC1CC(C)CN(C(=O)C2CCC(=O)N(C)C2c2ccccc2F)C1,test_scaffolds
CC1CCCN(C(=O)C2CCC(=O)N(C)C2c2ccccc2F)C1,test_scaffolds
CCOC(=O)N1CCN(C(C)C(=O)Nc2ccc(OCC)cc2)CC1,test_scaffolds
CC1CCN(C(=O)C2CCC(=O)N(C)C2c2ccccc2F)CC1,test_scaffolds
CN1C(=O)CCC(C(=O)N2CCCCC2)C1c1ccccc1F,test_scaffolds
CCn1nc(C)c2nc(C)nc(Nc3cccc(C(=O)NC)c3)c21,test_scaffolds
CCn1nc(C)c2nc(C)nc(N(C)Cc3cccs3)c21,test_scaffolds
CCn1nc(C)c2nc(C)nc(NCc3cccc(OC)c3)c21,test_scaffolds
CCn1nc(C)c2nc(C)nc(Nc3ccc(OC)cc3)c21,test_scaffolds
CCn1nc(C)c2nc(C)nc(NC(C)c3ccccc3)c21,test_scaffolds
CCn1nc(C)c2nc(C)nc(NCCN3CCOCC3)c21,test_scaffolds
CCn1nc(C)c2nc(C)nc(NCc3ccc(F)cc3)c21,test_scaffolds
CCn1nc(C)c2nc(C)nc(N(C)Cc3ccccc3)c21,test_scaffolds
Cc1ccnc(NC(=O)c2cc(OCC(=O)N3CCCC3)n(C)n2)c1,test_scaffolds
Cn1nc(C(=O)NC2CCCC2)cc1OCC(=O)N1CCCC1,test_scaffolds
Cc1cccc(NC(=O)c2cc(OCC(=O)N3CCCC3)n(C)n2)n1,test_scaffolds
Cn1nc(C(=O)NCc2ccccc2)cc1OCC(=O)N1CCCC1,test_scaffolds
CC(NC(=O)C1CCC(=O)N(C)C1c1ccccc1)c1ccncc1,test_scaffolds
CC1CC(C)CN(C(=O)C2CCC(=O)N(C)C2c2ccccc2)C1,test_scaffolds
CC1CCCN(C(=O)C2CCC(=O)N(C)C2c2ccccc2)C1,test_scaffolds
CC1CCN(C(=O)C2CCC(=O)N(C)C2c2ccccc2)CC1,test_scaffolds
CCc1nc(Nc2c(C)nn(C)c2C)c2c(n1)c(C)nn2CC,test_scaffolds
CCc1nc(Nc2c(C)nn(CC)c2C)c2c(n1)c(C)nn2CC,test_scaffolds
CCc1nc(Nc2c(C)nn(C(C)C)c2C)c2c(n1)c(C)nn2CC,test_scaffolds
CCc1nc(Nc2cnn(CC)c2)c2c(n1)c(C)nn2CC,test_scaffolds
CCc1nc(Nc2cccc(C(=O)NC)c2)c2c(n1)c(C)nn2CC,test_scaffolds
CCc1nc(Nc2ccc(C(=O)NC)cc2)c2c(n1)c(C)nn2CC,test_scaffolds
CCc1nc(Nc2cccc(C(N)=O)c2)c2c(n1)c(C)nn2CC,test_scaffolds
CC(NC(=O)CN1C(=O)C(C)(C)c2ccccc21)c1ccncc1,test_scaffolds
CN(Cc1ccco1)C(=O)CN1C(=O)C(C)(C)c2ccccc21,test_scaffolds
CC1(C)C(=O)N(CC(=O)NCc2ccco2)c2ccccc21,test_scaffolds
CC1(C)C(=O)N(CC(=O)NCc2ccncc2)c2ccccc21,test_scaffolds
CN1CCN(C(=O)CCN2C(=O)C(C)(C)c3ccccc32)CC1,test_scaffolds
CCN1CCN(C(=O)CCN2C(=O)C(C)(C)c3ccccc32)CC1,test_scaffolds
CCn1nc(C)c2ncnc(NCCn3cccn3)c21,test_scaffolds
CCn1nc(C)c2ncnc(NCc3ccccc3OC)c21,test_scaffolds
CCn1nc(C)c2nc(C)nc(NCc3cccs3)c21,test_scaffolds
CCn1nc(C)c2nc(C)nc(NCc3ccc(OC)cc3)c21,test_scaffolds
CCn1nc(C)c2nc(C)nc(NCc3ccc(OC)c(OC)c3)c21,test_scaffolds
CCCc1nc(Nc2c(C)nn(C)c2C)c2c(n1)c(C)nn2CC,test_scaffolds
CCCc1nc(NCc2cccs2)c2c(n1)c(C)nn2CC,test_scaffolds
CCCc1nc(Nc2cnn(CC)c2)c2c(n1)c(C)nn2CC,test_scaffolds
CCCc1nc(Nc2cccc(C(N)=O)c2)c2c(n1)c(C)nn2CC,test_scaffolds
CCCc1nc(N(C)Cc2cccs2)c2c(n1)c(C)nn2CC,test_scaffolds
CCCc1nc(NCc2ccc(OC)cc2)c2c(n1)c(C)nn2CC,test_scaffolds
Cc1nn(C)c2c(NCC3CCCC3)nc(C3CC3)nc12,test_scaffolds
CCn1cc(Nc2nc(C(C)C)nc3c(C)nn(CC)c23)cn1,test_scaffolds
O=C(C1CCCO1)N1CCN(c2ccccc2O)CC1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(C(=O)NC3CCCCC3)cc2)no1,test_scaffolds
COCCCC(=O)Nc1nc(-c2ccc(F)c(Cl)c2)cs1,test_scaffolds
COC(=O)NCC(=O)Nc1nc(-c2ccc(F)c(Cl)c2)cs1,test_scaffolds
N#Cc1cccc(CS(=O)(=O)N2CCNC(=O)C2)c1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)CCc2ccncc2)c1,test_scaffolds
COCCOc1ccc(CNC(=O)c2cnc3[nH]nc(C)c3c2)cc1,test_scaffolds
COc1ccc(NC(=O)C(NC(C)=O)C(C)C)c2cccnc12,test_scaffolds
CC(NCC(=O)NCc1ccccc1)c1ccccc1,test_scaffolds
CCOC(=O)CN(C(=O)c1cc(C)nc2onc(C)c12)C1CC1,test_scaffolds
CCOC(=O)CN(C(=O)c1ccc(-c2nc(C)no2)cc1)C1CC1,test_scaffolds
CCOC(=O)CN(C(=O)Cn1nc2ccccn2c1=O)C1CC1,test_scaffolds
CCOC(=O)CN(C(=O)c1sc(-c2ccc(C)o2)nc1C)C1CC1,test_scaffolds
O=C(NC1CCN(C(=O)c2ccccc2O)CC1)c1ccsc1,test_scaffolds
COCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(CNS(=O)(=O)c1cccc(Cl)c1)Nc1cccc(F)c1,test_scaffolds
O=C(CNS(=O)(=O)c1cccc(F)c1)Nc1cccc(F)c1,test_scaffolds
N#Cc1cccc(S(=O)(=O)NCC(=O)Nc2cccc(F)c2)c1,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(Cl)cc1)Nc1cccc(F)c1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCC(=O)Nc2cccc(F)c2)c1,test_scaffolds
CC1CCCN(C(=O)CCNS(=O)(=O)c2ccccc2Cl)C1,test_scaffolds
C=CCNC(=O)CN1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
Cc1cccc(OCCCCC(=O)NC2CCC(O)CC2)c1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)C2(C#N)CCCCC2)cc1,test_scaffolds
CC(Oc1ccc(Cl)c2cccnc12)C(N)=O,test_scaffolds
O=C(c1cccc(O)c1)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COc1ccc(-c2csc(NC(C)C)n2)c(OC)c1,test_scaffolds
COCCNc1nc(-c2cccc(Cl)c2)cs1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)C2(C#N)CCCCC2)n1,test_scaffolds
N#CC1(C(=O)Nc2cccc(C(N)=O)c2)CCCCC1,test_scaffolds
N#CC1(C(=O)NCCc2nc3ccccc3s2)CCCCC1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)C2(C#N)CCCCC2)CC1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)C1(C#N)CCCCC1,test_scaffolds
Cc1nc(N2CCNC(C(N)=O)C2)c2c3c(sc2n1)CCC3,test_scaffolds
N#CC1(C(=O)Nc2ccc(OCC(N)=O)cc2)CCCCC1,test_scaffolds
CCOC(=O)COc1cccc(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
N#CC1(C(=O)NC2CCCCNC2=O)CCCCC1,test_scaffolds
CCNC(=O)COc1cccc(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
N#CC1(C(=O)Nc2ccc(-n3nccn3)cc2)CCCCC1,test_scaffolds
N#CC1(C(=O)NCCNC(=O)c2cccs2)CCCCC1,test_scaffolds
CCOc1cc(NC(=O)C2(C#N)CCCCC2)ccc1OC,test_scaffolds
CC(C)(C)NC(=O)c1cccc(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
CN(C)C(=O)COc1cccc(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
CN1CCN(C(=O)Nc2ccc(F)cc2)C(c2ccccc2)C1,test_scaffolds
COc1ccc(CNC(=O)CNC(C)c2ccc(F)cc2F)cc1,test_scaffolds
O=C(Nc1ccc(OC(F)F)c(F)c1)c1cccc2cn[nH]c12,test_scaffolds
O=C(CCc1ccncc1)Nc1ccc(OC(F)F)c(F)c1,test_scaffolds
COc1cccc(CC(NC(C)=O)C(=O)NCC2CCCO2)c1,test_scaffolds
COCCOc1cccc(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
N#CC1(C(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)CCCCC1,test_scaffolds
Cc1nn(CC(=O)Nc2cccc3cnccc23)c(C)c1Cl,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)C3(C#N)CCCCC3)CC2)c(C)o1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)C2(C#N)CCCCC2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)C2(C#N)CCCCC2)cc1Cl,test_scaffolds
COc1c(F)cc(NC(=O)C2(C#N)CCCCC2)cc1F,test_scaffolds
COCCOc1ccc(NC(=O)C2(C#N)CCCCC2)cc1Cl,test_scaffolds
O=C(NCc1ccccn1)c1ccn(-c2cccc(Cl)c2)n1,test_scaffolds
N#CC1(C(=O)NCc2ccc(N3CCCCC3=O)cc2)CCCCC1,test_scaffolds
O=C(c1cc[nH]n1)N(Cc1ccccc1)CC1CCC1,test_scaffolds
Cc1ccc(CN(C(=O)c2ccccn2)C(C)C)s1,test_scaffolds
CCOC(=O)N1CCN(C(C)C(=O)Nc2ccccc2C)CC1,test_scaffolds
CCOC(=O)N1CCN(C(C)C(=O)Nc2cccc(Cl)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(C(C)C(=O)Nc2cccc(C)c2)CC1,test_scaffolds
COc1ccc2c(c1)CN(C(=O)c1ccccc1-n1cccn1)CC2,test_scaffolds
CCCCc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
COCCNC(=O)N1CCCC(C(=O)Nc2ccc(C)cn2)C1,test_scaffolds
CCC(C)NC(=O)N1CCCC(C(=O)Nc2ccc(C)cn2)C1,test_scaffolds
CCCCCNC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
COCCn1cc(C(=O)Nc2cccnc2)c2ccccc21,test_scaffolds
CS(=O)(=O)NCCC1CCCCN1C(=O)NCC1CCCO1,test_scaffolds
COCCn1cc(C(=O)Nc2ccc(OC)nc2)c2ccccc21,test_scaffolds
CC(NC(=O)c1ccn(-c2cccc(Cl)c2)n1)c1ccncc1,test_scaffolds
O=C(NCc1ccccn1)N1CCCC1c1ccccc1Cl,test_scaffolds
Cc1ccccc1C1CCCN1C(=O)NCc1ccccn1,test_scaffolds
O=C(NCc1cccnc1)NC(c1ccccc1)C1CCCC1,test_scaffolds
CC(C)CCNC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CCC(CO)NC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1ccc(NC(=O)C2(C#N)CCCCC2)cc1S(N)(=O)=O,test_scaffolds
N#Cc1ccnc(N2CCN(C(=O)C3(C#N)CCCCC3)CC2)c1,test_scaffolds
Cc1csc(N2CCN(C(=O)C3(C#N)CCCCC3)CC2)n1,test_scaffolds
Cc1noc(C2CCN(C(=O)C3(C#N)CCCCC3)CC2)n1,test_scaffolds
COC(=O)Nc1ccc(OC(=O)C2(C#N)CCCCC2)cc1,test_scaffolds
CCn1cc(NC(=O)c2cn(CCOC)c3ccccc23)ccc1=O,test_scaffolds
Cc1sc2ncnc(N3CCN(CC(=O)NC4CC4)CC3)c2c1C,test_scaffolds
Cc1cccc(OCC(O)CNC(=O)c2cc(C)c(C)s2)c1,test_scaffolds
Cc1cccc(OCC(O)CNC(=O)c2cc(C)no2)c1,test_scaffolds
Cc1cccc(OCC(O)CNC(=O)c2n[nH]c3ccccc23)c1,test_scaffolds
C=CCNC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CN(CCOc1ccccc1)Cc1cc(=O)oc2cc(O)ccc12,test_scaffolds
Cc1cccc(OCC(O)CNC(=O)c2sccc2C(C)C)c1,test_scaffolds
Cc1cccc(OCC(O)CNC(=O)c2cc(C(N)=O)cs2)c1,test_scaffolds
O=C(CCC(=O)N(Cc1ccccc1)CC1CCC1)N1CCOCC1,test_scaffolds
NC(=O)N1CCCC(C(=O)N(Cc2ccccc2)CC2CCC2)C1,test_scaffolds
NC(=O)c1csc(C(=O)N(Cc2ccccc2)CC2CCC2)c1,test_scaffolds
Cc1ccc(CN(C(=O)c2ccc3c(c2)CCC(=O)N3)C(C)C)s1,test_scaffolds
Cc1ccc(CN(C(=O)COc2cccc(C(N)=O)c2)C(C)C)s1,test_scaffolds
COC(=O)N1CCC(NC(=O)Cn2c(=O)oc3ccccc32)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)c2ccco2)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)C2CCCC2)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)c2cncn2-c2ccccc2)CC1,test_scaffolds
COc1ccccc1CN(CCO)C(=O)NCc1cccc(Cl)c1,test_scaffolds
COC(=O)N1CCC(NC(=O)C2CC2c2ccc(F)cc2)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)CCC2CCCO2)CC1,test_scaffolds
CCc1ccc(C(=O)NC2CCN(C(=O)OC)CC2)o1,test_scaffolds
COC(=O)N1CCC(NC(=O)CCCc2nc(C)no2)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)CCCc2nc(C(C)C)no2)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)CCc2nc(C(C)(C)C)no2)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)Cc2cc3ccccc3[nH]c2=O)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)CCCc2ccccc2)CC1,test_scaffolds
CC(Cc1c(F)cccc1F)NC(=O)NCCN1CCOCC1,test_scaffolds
CCOC(=O)C1=C(CN(C)Cc2ccc(C)cc2)NC(=O)NC1C,test_scaffolds
Cc1ccc(CNC(=O)NCc2ccc(S(N)(=O)=O)cc2)c(C)c1,test_scaffolds
CCOCCOC(C)C(=O)Nc1ccc(C)c2ncccc12,test_scaffolds
COc1ccccc1NC(=O)N1CCN(C)CC1c1ccccc1,test_scaffolds
COC(=O)N1CCC(NC(=O)CCCn2cncn2)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)CCCc2ccc(Cl)cc2)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)c2cc(F)cc3[nH]cnc23)CC1,test_scaffolds
COc1ccc2c(c1)CN(C(=O)c1cn3cccnc3n1)CC2,test_scaffolds
O=C(NCC(O)COc1ccc(C(F)(F)F)cc1)c1cnccn1,test_scaffolds
O=C(NCC(O)COc1ccc(C(F)(F)F)cc1)c1cccs1,test_scaffolds
Cc1occc1C(=O)NCC(O)COc1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1cc(C(=O)NCC(O)COc2ccc(C(F)(F)F)cc2)on1,test_scaffolds
O=C(NCC(O)COc1ccc(C(F)(F)F)cc1)c1ccoc1,test_scaffolds
COC(=O)N1CCC(NC(=O)CCOCc2ccccc2)CC1,test_scaffolds
O=C(CNC(=O)C1CC1)NCCCc1ccc(Cl)c(Cl)c1,test_scaffolds
CCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccsc1,test_scaffolds
O=C(NCCN1CCOCC1)N(Cc1ccccc1)CC1CCC1,test_scaffolds
COCCOc1ccccc1NC(=O)NC1CCCCC1C,test_scaffolds
COCCOc1ccccc1NC(=O)NC1CCC(C)CC1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)N(C)Cc2ccccn2)n1,test_scaffolds
CC(=O)N1CCCC1C(=O)NCc1nnc2ccccn12,test_scaffolds
Cc1nc2cc(NC(=O)C3CCCN3C(=O)OC(C)(C)C)ccc2o1,test_scaffolds
CCN(CC(=O)NCc1cccs1)Cc1ccccc1C#N,test_scaffolds
Cc1ccc(C(C)NC(=O)CCSc2ccc(F)cc2)o1,test_scaffolds
COc1cccc(CC(=O)N(C)C(C)c2ccccc2)c1,test_scaffolds
O=C(Cn1nc2c3ccccc3ncn2c1=O)NC1CC1,test_scaffolds
Cn1c2ccccc2n2c(=O)n(CC(=O)N3CCCC3)nc12,test_scaffolds
Cc1cc(NC(=O)Cn2nnc(-c3cccc(N)c3)n2)no1,test_scaffolds
CC(C)NC(=O)CSc1cccc2cccnc12,test_scaffolds
COCC(C)NC(=O)CSc1cccc2cccnc12,test_scaffolds
CC(C)C(C)(C#N)NC(=O)CSc1cccc2cccnc12,test_scaffolds
N#CCCNC(=O)CSc1cccc2cccnc12,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)c1cc(-c2ccccc2F)on1,test_scaffolds
CCN(CC(=O)NCc1cccs1)Cc1cc(C#N)ccc1F,test_scaffolds
C=CCn1c(C)cc(C(=O)CSc2ccccn2)c1C,test_scaffolds
COCC(C)n1c(C)cc(C(=O)CSc2ccccn2)c1C,test_scaffolds
CCc1noc(C(C)Sc2nc3sccc3c(=O)n2C)n1,test_scaffolds
O=C(COC(=O)c1cccs1)Nc1cc(F)ccc1Cl,test_scaffolds
COc1ccc(C(=O)OCC(=O)Nc2cc(C)on2)c(C)c1,test_scaffolds
COc1ccc(C(=O)OCC(=O)NCc2ccco2)c(C)c1,test_scaffolds
O=C(COC(=O)c1cc(F)ccc1F)NCc1ccco1,test_scaffolds
CCCn1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O,test_scaffolds
N#Cc1cccc(C(=O)OCc2nc(-c3ccc4c(c3)OCO4)no2)c1,test_scaffolds
COc1ccc(-c2cc(C(=O)NCc3cccnc3)n[nH]2)c(OC)c1,test_scaffolds
O=C(NCC1CCCO1)c1ccc2nc3ccccc3c(=O)n2c1,test_scaffolds
CN(Cc1ccccn1)C(=O)NCCCN1CCCCCC1=O,test_scaffolds
CC(NC(=O)N(C)Cc1ccccn1)c1ccc2c(c1)OCCO2,test_scaffolds
CN(Cc1ccccn1)C(=O)NCCN(C)c1ccccc1,test_scaffolds
Cc1cccc(OCC(O)CNC(=O)NC2CCc3ccccc32)c1,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1ccc(F)c(C(F)(F)F)c1,test_scaffolds
COCCOc1ccccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
CN(Cc1ccccn1)C(=O)NCCNC(=O)c1ccco1,test_scaffolds
CN(Cc1ccccn1)C(=O)NCCc1nccn1Cc1ccccc1,test_scaffolds
CN(Cc1ccccn1)C(=O)NCCCn1cccn1,test_scaffolds
CN(Cc1ccccn1)C(=O)NCc1cccnc1OC1CCCC1,test_scaffolds
CC(CNC(=O)N(Cc1ccccc1)CC1CCC1)N1CCOCC1,test_scaffolds
CC(CNC(=O)N(C)Cc1ccccn1)N(C)c1ccccc1,test_scaffolds
CCN(CCNC(=O)N(C)Cc1ccccn1)c1ccccc1C,test_scaffolds
CN(Cc1ccccn1)C(=O)NCC1Cc2ccccc2O1,test_scaffolds
CN(Cc1ccccn1)C(=O)NCc1ccc(-n2cccn2)cc1,test_scaffolds
COCCOc1ccccc1NC(=O)NC(C)C1CCCO1,test_scaffolds
O=c1c2ccccc2nnn1Cc1cccc(OCC(F)(F)F)c1,test_scaffolds
CN(C(=O)C1Cc2ccccc2O1)c1ccccc1,test_scaffolds
CCOc1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
Cc1nn(CC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)c(C)c1Cl,test_scaffolds
O=C(c1cc(-c2ccccc2F)on1)N1CCOC2CCCCC21,test_scaffolds
CC1CCc2c(C(=O)OCC(=O)N3CCOCC3)csc2C1,test_scaffolds
O=C(Nc1cnc(-c2ccccc2)nc1)c1ccco1,test_scaffolds
CSc1nc2ccsc2c(=O)n1CC(=O)NC1CCCCC1,test_scaffolds
CSc1nc2ccsc2c(=O)n1CC(=O)Nc1ccc(F)cc1,test_scaffolds
CSc1nc2ccsc2c(=O)n1CC(=O)Nc1ccccc1C,test_scaffolds
CSc1nc2ccsc2c(=O)n1CC(=O)Nc1cccc(C)c1,test_scaffolds
CSc1nc2ccsc2c(=O)n1CC(=O)Nc1ccccc1F,test_scaffolds
CSc1nc2ccsc2c(=O)n1CC(=O)N(C)c1ccccc1,test_scaffolds
CSc1nc2ccsc2c(=O)n1CC(=O)Nc1ccccc1,test_scaffolds
CSc1nc2ccsc2c(=O)n1CC(=O)Nc1cccc(F)c1,test_scaffolds
COCCOc1ccc(NC(=O)N(C)Cc2ccsc2)cn1,test_scaffolds
Cc1cc(=O)n(CC(=O)N2CCCCC2)c(Nc2cccc(F)c2)n1,test_scaffolds
O=C(c1ccc(Cn2c(=O)oc3ccccc32)cc1)N1CCCC1,test_scaffolds
CCCN(CC1CC1)C(=O)Cn1c(=O)oc2ccccc21,test_scaffolds
CC(=O)c1cc(Cl)ccc1OCC(=O)N(C)Cc1cccs1,test_scaffolds
CC(=O)c1cc(Cl)ccc1OCC(=O)N1C(C)CCCC1C,test_scaffolds
CC(=O)c1cc(Cl)ccc1OCC(=O)N1CCCC(C)C1,test_scaffolds
Cc1ccccc1NC(=O)Cn1cnc2c(sc3ccccc32)c1=O,test_scaffolds
CN(C(=O)Cn1cnc2c(sc3ccccc32)c1=O)c1ccccc1,test_scaffolds
CCc1cc(=O)n(CC(=O)N2CCCCC2)c(-c2cccc(F)c2)n1,test_scaffolds
COc1ccc(NC(=O)c2cnn3c(=O)cc(C)[nH]c23)cc1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3ccc(F)cc3)c2[nH]1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1cnn2c(=O)cc(C)[nH]c12,test_scaffolds
Cc1ccc(NC(=O)C2Cc3ccccc3O2)c(F)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)C1Cc2ccccc2O1,test_scaffolds
O=c1[nH]nc2c3c(nc(-c4ccncc4)n12)CCCC3,test_scaffolds
CSc1cccc(NC(=O)c2cnc(SC)nc2N)c1,test_scaffolds
Cc1cccc(OCC(=O)NCc2cc3ccccc3o2)c1,test_scaffolds
O=C(COc1ccccc1F)NCc1cc2ccccc2o1,test_scaffolds
CCOc1ccccc1OCC(=O)NCc1cc2ccccc2o1,test_scaffolds
O=C(CCOc1ccccc1F)NCc1cc2ccccc2o1,test_scaffolds
Cc1ccc(-c2cc(-c3nc(-c4cccnc4)no3)[nH]n2)cc1C,test_scaffolds
NC(=O)CSc1nccn2nc(-c3cccc4ccccc34)cc12,test_scaffolds
Cc1nc2ccc(C(=O)N(C3CC3)C(C)c3ccccn3)cc2nc1C,test_scaffolds
Cc1ccoc1C(=O)NCc1cc2ccccc2o1,test_scaffolds
COc1ccc(-n2cc(C(=O)NCc3ccco3)nn2)cc1,test_scaffolds
O=C(NCc1ccco1)c1cn(-c2cccc(F)c2)nn1,test_scaffolds
O=C(NCc1cc2ccccc2o1)c1cc(Br)c[nH]1,test_scaffolds
CC(=O)c1ccc(OCC(=O)NCc2cc3ccccc3o2)cc1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)NCc2cc3ccccc3o2)cc1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)NCc1cc2ccccc2o1,test_scaffolds
O=C(Cn1ncc2ccccc2c1=O)NCc1cc2ccccc2o1,test_scaffolds
O=C1COc2cc(C(=O)NCc3cc4ccccc4o3)ccc2N1,test_scaffolds
CC(=O)c1cccc(OCC(=O)NCc2cc3ccccc3o2)c1,test_scaffolds
O=C(Cc1cccc2cccnc12)NCc1cc2ccccc2o1,test_scaffolds
CCc1ccc(C(=O)NCc2cc3ccccc3o2)o1,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)NCc2cc3ccccc3o2)C1,test_scaffolds
COc1ccc(OC(C)C(=O)NCc2cc3ccccc3o2)cc1,test_scaffolds
c1ccc2c(N3CCC3)nc(-c3ccncc3)nc2c1,test_scaffolds
N#Cc1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
CCCCn1nc(C(=O)OCc2cccc(F)c2)ccc1=O,test_scaffolds
CCCCn1nc(C(=O)OCc2ccccc2F)ccc1=O,test_scaffolds
CN(Cc1ccco1)C(=O)CSc1nc(-c2ccccc2F)n[nH]1,test_scaffolds
CCN(CC)C(=O)CSc1nc2cc(C)[nH]c2c(=O)[nH]1,test_scaffolds
Cc1cc2nc(SCC(=O)N3CCCC3)[nH]c(=O)c2[nH]1,test_scaffolds
COc1cccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)[nH]2)c1,test_scaffolds
Cc1cc2nc(SCC(=O)Nc3ccccc3Cl)[nH]c(=O)c2[nH]1,test_scaffolds
COc1ccccc1NC(=O)CSc1nc2cc(C)[nH]c2c(=O)[nH]1,test_scaffolds
CCC(C)NC(=O)CSc1nc2cc(C)[nH]c2c(=O)[nH]1,test_scaffolds
Cc1cc2nc(SCC(=O)NCCC(C)C)[nH]c(=O)c2[nH]1,test_scaffolds
CCCN(CCC)C(=O)CSc1nc2cc(C)[nH]c2c(=O)[nH]1,test_scaffolds
CCCCN(CC)C(=O)CSc1nc2cc(C)[nH]c2c(=O)[nH]1,test_scaffolds
CCCCN(C)C(=O)CSc1nc2cc(C)[nH]c2c(=O)[nH]1,test_scaffolds
COc1ccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)[nH]2)cc1,test_scaffolds
Cc1cc2nc(SCC(=O)Nc3ccc(F)cc3)[nH]c(=O)c2[nH]1,test_scaffolds
Cc1cc2nc(SCC(=O)Nc3cccc(Cl)c3)[nH]c(=O)c2[nH]1,test_scaffolds
Cc1cc2nc(SCC(=O)Nc3ccccc3F)[nH]c(=O)c2[nH]1,test_scaffolds
Cc1cc2nc(SCC(=O)N(C)c3ccccc3)[nH]c(=O)c2[nH]1,test_scaffolds
Cc1cc2nc(SCC(=O)Nc3ccccc3)[nH]c(=O)c2[nH]1,test_scaffolds
Cc1cc2nc(SCC(=O)Nc3ccc(Cl)cc3)[nH]c(=O)c2[nH]1,test_scaffolds
Cc1cc2nc(SCC(=O)Nc3cccc(F)c3)[nH]c(=O)c2[nH]1,test_scaffolds
CCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)[nH]1,test_scaffolds
CCN(CC)C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C,test_scaffolds
CCCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C,test_scaffolds
Cc1cc2nc(SCC(=O)N3CCCC3)n(C)c(=O)c2[nH]1,test_scaffolds
COCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C,test_scaffolds
CCC(C)NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C,test_scaffolds
Cc1cc2nc(SCC(=O)NCCC(C)C)n(C)c(=O)c2[nH]1,test_scaffolds
CCCCN(CC)C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C,test_scaffolds
CCCCN(C)C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C,test_scaffolds
Cc1cc2nc(SCC(=O)Nc3ccc(F)cc3)n(C)c(=O)c2[nH]1,test_scaffolds
Cc1cc2nc(SCC(=O)Nc3ccccc3C)n(C)c(=O)c2[nH]1,test_scaffolds
Cc1cccc(NC(=O)CSc2nc3cc(C)[nH]c3c(=O)n2C)c1,test_scaffolds
Cc1cc2nc(SCC(=O)Nc3ccccc3F)n(C)c(=O)c2[nH]1,test_scaffolds
Cc1cc2nc(SCC(=O)N(C)c3ccccc3)n(C)c(=O)c2[nH]1,test_scaffolds
Cc1cc2nc(SCC(=O)Nc3ccccc3)n(C)c(=O)c2[nH]1,test_scaffolds
Cc1cc2nc(SCC(=O)NC(C)C)n(C)c(=O)c2[nH]1,test_scaffolds
Cc1cc2nc(SCC(=O)Nc3cccc(F)c3)n(C)c(=O)c2[nH]1,test_scaffolds
Cc1cc2nc(SCC(=O)NC(C)(C)C)n(C)c(=O)c2[nH]1,test_scaffolds
CCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C,test_scaffolds
CCN(CC)C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1CC,test_scaffolds
CCCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1CC,test_scaffolds
CCn1c(SCC(=O)N2CCCC2)nc2cc(C)[nH]c2c1=O,test_scaffolds
CCn1c(SCC(=O)NCCOC)nc2cc(C)[nH]c2c1=O,test_scaffolds
CCC(C)NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1CC,test_scaffolds
CCn1c(SCC(=O)NCCC(C)C)nc2cc(C)[nH]c2c1=O,test_scaffolds
CCCCN(C)C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1CC,test_scaffolds
CCn1c(SCC(=O)Nc2ccccc2)nc2cc(C)[nH]c2c1=O,test_scaffolds
CCn1c(SCC(=O)NC(C)C)nc2cc(C)[nH]c2c1=O,test_scaffolds
CCn1c(SCC(=O)NC(C)(C)C)nc2cc(C)[nH]c2c1=O,test_scaffolds
CCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1CC,test_scaffolds
CCn1c(SCC(N)=O)nc2cc(C)[nH]c2c1=O,test_scaffolds
Cc1cc2nc(SCC(N)=O)n(C)c(=O)c2[nH]1,test_scaffolds
CCOC(=O)CNC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C,test_scaffolds
Cc1cc(=O)n(CC(=O)NC2CCCCC2)c(-c2ccc(F)cc2)n1,test_scaffolds
Cc1cc(=O)n(CC(=O)N2CCC(C)CC2)c(-c2ccc(F)cc2)n1,test_scaffolds
Cc1cc(=O)n(CC(=O)NCC2CCCO2)c(-c2ccc(F)cc2)n1,test_scaffolds
Cc1cc(=O)n(CC(=O)N2CCCCC2C)c(-c2ccc(F)cc2)n1,test_scaffolds
Cc1cc(=O)n(CC(=O)N2CCCCC2)c(-c2ccc(F)cc2)n1,test_scaffolds
Cc1cc(Br)ccc1OCc1nccn1C(F)F,test_scaffolds
C(=Cc1nn2c(CN3CCOCC3)nnc2s1)c1ccccc1,test_scaffolds
COc1ccccc1NC(=O)c1cccc2ncccc12,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cccc3ncccc23)c1,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccc3c(c2)CCC3)CC1,test_scaffolds
Cn1c(=O)c2ccccc2n(CC(=O)NC2CCc3ccccc32)c1=O,test_scaffolds
O=C(Nc1cccc(N2CCCS2(=O)=O)c1)NC1CCCC1,test_scaffolds
Cc1cc(=O)n(CC(=O)NC2CCCCC2)c(-c2ccccc2)n1,test_scaffolds
Cc1cc(=O)n(CC(=O)N2CCC(C)CC2)c(-c2ccccc2)n1,test_scaffolds
Cc1cc(=O)n(CC(=O)NCC2CCCO2)c(-c2ccccc2)n1,test_scaffolds
CCC1CCCCN1C(=O)Cn1c(-c2ccccc2)nc(C)cc1=O,test_scaffolds
Cc1cc(=O)n(CC(=O)N2CCCCC2C)c(-c2ccccc2)n1,test_scaffolds
Cc1cc(=O)n(CC(=O)N2CCc3ccccc32)c(-c2ccccc2)n1,test_scaffolds
Cc1cc(=O)n(CC(=O)N2CCCCC2)c(-c2cccc(Cl)c2)n1,test_scaffolds
CCc1cc(=O)n(CC(=O)N2CCC(C)CC2)c(-c2ccccc2)n1,test_scaffolds
CCc1cc(=O)n(CC(=O)NCC2CCCO2)c(-c2ccccc2)n1,test_scaffolds
CCc1cc(=O)n(CC(=O)N2CCCCC2C)c(-c2ccccc2)n1,test_scaffolds
CCCn1nc(C(=O)OCc2ccccc2)ccc1=O,test_scaffolds
CCCn1nc(C(=O)OCc2ccccc2Cl)ccc1=O,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1cccc(Cl)c1,test_scaffolds
Cc1ccc(C(=O)NCCC(=O)N2CCCC2)cc1C,test_scaffolds
O=C(NCCc1nnc2n1CCCCC2)C1CCCCC1,test_scaffolds
Cc1ccc(-n2nc(C)c(NC(=O)c3ccco3)c2C)cc1,test_scaffolds
O=C(Nc1nc(-c2ccc[nH]2)cs1)c1ccccc1,test_scaffolds
COC(=O)CSc1nc2nccc(-c3ccncc3)n2n1,test_scaffolds
O=c1[nH]c(N2CCCCC2)nc2nccc(-c3ccsc3)c12,test_scaffolds
Cc1oc(C)c(C(=O)NCCc2c[nH]c3ccccc23)c1C,test_scaffolds
O=C(c1ccc(-n2ccnc2)nc1)N1CCc2ccccc21,test_scaffolds
Cc1ccc(NC(=O)c2ccc(-n3cccn3)nc2)c(F)c1,test_scaffolds
Cc1cnc(C(=O)N2CCCC2c2ccccc2)cn1,test_scaffolds
Cc1ccc(C(=O)c2ccccc2C(=O)N2CCCC2)cc1,test_scaffolds
O=C(CCc1ccco1)Nc1cccc2ncccc12,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C#N)cc1,test_scaffolds
Cc1cccc(S(=O)(=O)N2CCCC2C#N)c1,test_scaffolds
Cc1ccccc1S(=O)(=O)N1CCCC1C#N,test_scaffolds
Cc1cc(C(O)C(=O)NC2CCCC2)ccc1F,test_scaffolds
CC(=O)N1CCN(Cc2ccc(F)c(N)c2)CC1,test_scaffolds
CCOC(=O)C1CC(c2ccccc2F)OC1=O,test_scaffolds
CCOC(=O)C1CC(c2ccc(F)cc2)OC1=O,test_scaffolds
COc1cc(C2CCC(O)C2)cc(OC)c1OC,test_scaffolds
CC1CS(=O)(=O)N(CCc2ccccc2)C1=O,test_scaffolds
Cc1ccccc1CCN1C(=O)CCS1(=O)=O,test_scaffolds
Cc1cccc(CCN2C(=O)CCS2(=O)=O)c1,test_scaffolds
Cc1ccc(CCN2C(=O)CCS2(=O)=O)cc1,test_scaffolds
O=C(NC1CCCC1)C(O)c1ccc(Cl)cc1,test_scaffolds
N#CC1CCCN1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC1C#N,test_scaffolds
Cc1ccc(CNC(=O)C(O)c2ccccc2)cc1,test_scaffolds
CN(Cc1ccccc1)C(=O)C(O)c1ccccc1,test_scaffolds
Cc1ccc(C(O)C(=O)NCc2ccccc2)cc1,test_scaffolds
NC(=O)C1(Oc2cccc3ccccc23)CCCC1,test_scaffolds
CN(C)C(CC#N)COc1ccc2ncccc2c1,test_scaffolds
CN(C)C(CC#N)COc1cccc2cccnc12,test_scaffolds
O=C(NCCc1cccnc1)c1ccc(Cl)cc1,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2F)CCO1,test_scaffolds
Cc1ccc(C)c(Sc2ncccc2C(=O)N(C)C)c1,test_scaffolds
Cc1ccc(NC(=O)C2CC2)cc1NC(=O)NCc1cccc(C#N)c1,test_scaffolds
O=C(COC(=O)C1CC1)c1cnc(N2CCCCC2)s1,test_scaffolds
CC(=O)C1CC(c2c(F)cccc2Cl)OC1=O,test_scaffolds
O=C1CCS(=O)(=O)N1CCc1ccccc1F,test_scaffolds
O=C1CCS(=O)(=O)N1CCc1ccc(F)cc1,test_scaffolds
N#CC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
Cc1ccc(OCC(=O)N2CCCC(C#N)C2)cc1,test_scaffolds
N#CC(CC(=O)NCC1CCCO1)c1ccccc1,test_scaffolds
O=C(NCc1ccccc1)C(O)c1ccc(F)cc1,test_scaffolds
CN(C(=O)Cc1ccc(F)cc1)C1(C#N)CCCC1,test_scaffolds
CCNC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
Cc1ccc(Sc2ncccc2C(=O)N(C)C)cc1C,test_scaffolds
Cc1ccc(NC(=O)Cn2c(=O)n(C)c3ccccc32)nc1,test_scaffolds
COc1cc(OC)c2c(c1)C(=O)NC1(CCCC1)C2,test_scaffolds
COc1ccc2c(c1OC)CC1(CCCC1)NC2=O,test_scaffolds
COc1ccc(OC)c2c1CC1(CCCC1)NC2=O,test_scaffolds
COc1cc2c(c(OC)c1)C(=O)NC1(CCCC1)C2,test_scaffolds
CCOC(=O)C1CC(c2ccc(CC)cc2)OC1=O,test_scaffolds
O=C(C(O)c1ccc2c(c1)OCCO2)N1CCCC1,test_scaffolds
COc1cc(CN(C)C(=O)c2ccc[nH]2)ccc1SC,test_scaffolds
CCOC(=O)C1CC(c2ccccc2OC)OC1=O,test_scaffolds
CCOC(=O)C1CC(c2cccc(OC)c2)OC1=O,test_scaffolds
CCOC(=O)C1CC(c2ccc(OC)cc2)OC1=O,test_scaffolds
COc1ccc(C2CC(C(C)=O)C(=O)O2)cc1OC,test_scaffolds
COc1ccc(OC)c(C2CC(C(C)=O)C(=O)O2)c1,test_scaffolds
COc1ccc(C2CC(C(C)=O)C(=O)O2)c(OC)c1,test_scaffolds
CC1CN(CC2CCCN2C(=O)CCc2ccccc2O)CC(C)O1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C#N)cc1C,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C#N)c(C)c1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N2CCCC2C#N)c1,test_scaffolds
CCc1ccc(S(=O)(=O)N2CCCC2C#N)cc1,test_scaffolds
CCNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
N#CC1CC(c2cccc(Br)c2)OC1=O,test_scaffolds
Cc1cc(SC(C)C(=O)N(C)C)nc2ccccc12,test_scaffolds
N#CC1CC(c2ccc(Br)cc2)OC1=O,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)NC1CCCC1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2C#N)cc1,test_scaffolds
COc1cc(CC(C)(O)C2CC2)cc(OC)c1OC,test_scaffolds
CC1(C)CS(=O)(=O)N(CCc2ccccc2)C1=O,test_scaffolds
Cc1ccccc1CCN1C(=O)C(C)CS1(=O)=O,test_scaffolds
Cc1cccc(CCN2C(=O)C(C)CS2(=O)=O)c1,test_scaffolds
Cc1ccc(CCN2C(=O)C(C)CS2(=O)=O)cc1,test_scaffolds
CCc1ccc(CCN2C(=O)CCS2(=O)=O)cc1,test_scaffolds
Cc1ccc(C)c(CCN2C(=O)CCS2(=O)=O)c1,test_scaffolds
Cc1ccc(CCN2C(=O)CCS2(=O)=O)c(C)c1,test_scaffolds
N#CCC1COC(c2cccc(Br)c2)O1,test_scaffolds
N#CCC1COC(c2ccc(Br)cc2)O1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC2C#N)ccc1F,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)N1CCCC1C#N,test_scaffolds
N#Cc1cnn(C(=O)c2cn(Cc3ccccc3)c3ccccc23)c1N,test_scaffolds
N#Cc1cnn(C(=O)Cn2cccc(C(F)(F)F)c2=O)c1N,test_scaffolds
CCc1ccc(CNC(=O)C(N)c2ccccc2)cc1,test_scaffolds
Cc1ccc(C)c(CNC(=O)C(N)c2ccccc2)c1,test_scaffolds
Cc1ccc(CNC(=O)C(N)c2ccccc2)c(C)c1,test_scaffolds
N#Cc1cnn(C(=O)c2ccn(-c3ccccc3)n2)c1N,test_scaffolds
CCOC(=O)C1CC(c2ccccc2Cl)OC1=O,test_scaffolds
CCOC(=O)C1CC(c2cccc(Cl)c2)OC1=O,test_scaffolds
CCOC(=O)C1CC(c2ccc(Cl)cc2)OC1=O,test_scaffolds
O=C1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
COc1ccc(-n2ccc(C(=O)n3ncc(C#N)c3N)n2)cc1,test_scaffolds
COc1ccccc1CCN1C(=O)CCS1(=O)=O,test_scaffolds
COc1cccc(CCN2C(=O)CCS2(=O)=O)c1,test_scaffolds
COc1ccc(CCN2C(=O)CCS2(=O)=O)cc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCCC(C#N)C1,test_scaffolds
CCN(Cc1ccccc1)C(=O)C(O)c1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)C(O)c2ccc(C)cc2)cc1,test_scaffolds
Cc1ccc(C(O)C(=O)NC(C)c2ccccc2)cc1,test_scaffolds
Cc1ccc(C(O)C(=O)N(C)Cc2ccccc2)cc1,test_scaffolds
Cc1ccc(C(O)C(=O)NCc2ccccc2)c(C)c1,test_scaffolds
Cc1ccc(C(O)C(=O)NCc2ccccc2)cc1C,test_scaffolds
CS(=O)(=O)N1CCN(Cc2cccc(N)c2)CC1,test_scaffolds
O=C1NCc2ccc(NC(=O)c3ccc[nH]c3=O)cc21,test_scaffolds
O=C(Nc1ccc(O)cc1)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
Cc1ccccc1C(=O)N1CCC(C(=O)NC2CC2)CC1,test_scaffolds
Cc1cc(C)cc(C(=O)NCCC(=O)N2CCCC2)c1,test_scaffolds
O=C(CC1C=CCC1)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1cccc(F)c1,test_scaffolds
CN(C(=O)c1cn(Cc2ccccc2)nn1)C1CCCCC1,test_scaffolds
Cc1csc(CNC(=O)c2cc(C)oc2C)n1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)N(Cc2ccccc2)C2CC2)c1,test_scaffolds
O=C(NCCCCN1CCOCC1)c1cc(Cl)ccn1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)NCc2ccc(C)c(F)c2)cc1,test_scaffolds
COCc1cccc(CNC(=O)NCc2ccc(C)c(F)c2)c1,test_scaffolds
N#CC1CCCN1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
N#CC1CCCN1S(=O)(=O)c1cccc(Cl)c1,test_scaffolds
N#CC1CCCN1S(=O)(=O)c1ccccc1Cl,test_scaffolds
CC1CS(=O)(=O)N(CCc2ccccc2F)C1=O,test_scaffolds
CC1CS(=O)(=O)N(CCc2ccc(F)cc2)C1=O,test_scaffolds
COc1ccc(C(O)C(=O)NCc2ccccc2)cc1,test_scaffolds
O=C(CNc1cc(Cl)ccc1F)NCc1ccco1,test_scaffolds
CN(C(=O)c1ccc2c(c1)OCO2)C1(C#N)CCCC1,test_scaffolds
COc1ccc(CC(=O)N(C)C2(C#N)CCCC2)cc1,test_scaffolds
Cc1ccccc1C(C#N)CC(=O)NCC1CCCO1,test_scaffolds
Cc1cccc(C(C#N)CC(=O)NCC2CCCO2)c1,test_scaffolds
Cc1ccc(C(C#N)CC(=O)NCC2CCCO2)cc1,test_scaffolds
O=C(CN1CC2CC(C1)c1cccc(=O)n1C2)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(C(=O)CN2CC3CC(C2)c2cccc(=O)n2C3)cc1,test_scaffolds
CCc1cccc(C)c1NC(=O)c1cnn2cccnc12,test_scaffolds
COc1ccc(Br)cc1C1(C)OCCO1,test_scaffolds
CC(NCc1cccnc1)C(=O)Nc1ccccc1-c1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)C(O)c2ccc(F)cc2)cc1,test_scaffolds
CC(NC(=O)C(O)c1ccc(F)cc1)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)C(O)c1ccc(F)cc1,test_scaffolds
Cc1cc(C(O)C(=O)NCc2ccccc2)ccc1F,test_scaffolds
CN(CC(=O)Nc1nccs1)c1ccc2ccccc2c1,test_scaffolds
O=C1CCS(=O)(=O)N1CCc1ccccc1Cl,test_scaffolds
O=C1CCS(=O)(=O)N1CCc1cccc(Cl)c1,test_scaffolds
O=C1CCS(=O)(=O)N1CCc1ccc(Cl)cc1,test_scaffolds
COc1ccccc1OCC(=O)N1CCCC(C#N)C1,test_scaffolds
O=C(NCc1ccccc1)C(O)c1ccc(Cl)cc1,test_scaffolds
N#CC(CC(=O)NCC1CCCO1)c1ccccc1F,test_scaffolds
N#CC(CC(=O)NCC1CCCO1)c1ccc(F)cc1,test_scaffolds
N#CC(CC(=O)NC1CCCCCC1)c1cccs1,test_scaffolds
CN(C(=O)Cc1ccc(Cl)cc1)C1(C#N)CCCC1,test_scaffolds
COc1cc(C2CC(C#N)C(=O)O2)cc(OC)c1OC,test_scaffolds
CCC(NC(C)C(=O)NCc1cccs1)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(C2(C(=O)OCC(N)=O)CCCC2)cc1,test_scaffolds
CCOC(=O)C1CC(c2ccccc2OCC)OC1=O,test_scaffolds
CCOC(=O)C1CC(c2cccc(OCC)c2)OC1=O,test_scaffolds
CCOC(=O)C1CC(c2ccc(OCC)cc2)OC1=O,test_scaffolds
Cc1ccc(C(O)C(=O)NCCN2CCOCC2)cc1,test_scaffolds
CC(C)c1ccc(S(=O)(=O)N2CCCC2C#N)cc1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N2CCCC2C#N)c(C)c1,test_scaffolds
N#CC1CCCN(C(=O)COc2ccc(Cl)cc2)C1,test_scaffolds
COc1cc(C2OCC(CC#N)O2)cc(OC)c1OC,test_scaffolds
N#CC1CCCN1S(=O)(=O)c1ccc2c(c1)OCO2,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2C#N)cc1C,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2C#N)c(C)c1,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)N1CCCC1C#N,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCCC2C#N)cc1,test_scaffolds
Cc1ccccc1CCN1C(=O)C(C)(C)CS1(=O)=O,test_scaffolds
Cc1cccc(CCN2C(=O)C(C)(C)CS2(=O)=O)c1,test_scaffolds
Cc1ccc(CCN2C(=O)C(C)(C)CS2(=O)=O)cc1,test_scaffolds
CCc1ccc(CCN2C(=O)C(C)CS2(=O)=O)cc1,test_scaffolds
CC(C)c1ccc(CCN2C(=O)CCS2(=O)=O)cc1,test_scaffolds
Cc1ccc(C)c(CCN2C(=O)C(C)CS2(=O)=O)c1,test_scaffolds
Cc1ccc(CCN2C(=O)C(C)CS2(=O)=O)c(C)c1,test_scaffolds
Cc1cc(C)c(CCN2C(=O)CCS2(=O)=O)c(C)c1,test_scaffolds
O=C(NCCN1CCOCC1)C(O)c1ccc(F)cc1,test_scaffolds
Cc1ccc(C)c(CN(C)C(=O)C(N)c2ccccc2)c1,test_scaffolds
Cc1cc(C)c(CNC(=O)C(N)c2ccccc2)c(C)c1,test_scaffolds
CC(=O)C1CC(c2cccc(Br)c2)OC1=O,test_scaffolds
CC(=O)C1CC(c2ccc(Br)cc2)OC1=O,test_scaffolds
Cc1cc(CNc2ccccc2C(=O)N2CCCCC2)no1,test_scaffolds
COc1ccccc1CCN1C(=O)C(C)CS1(=O)=O,test_scaffolds
COc1cccc(CCN2C(=O)C(C)CS2(=O)=O)c1,test_scaffolds
COc1ccc(CCN2C(=O)C(C)CS2(=O)=O)cc1,test_scaffolds
CCOc1ccc(CCN2C(=O)CCS2(=O)=O)cc1,test_scaffolds
COc1ccc(CCN2C(=O)CCS2(=O)=O)cc1C,test_scaffolds
COc1ccc(C)cc1CCN1C(=O)CCS1(=O)=O,test_scaffolds
CCN(Cc1ccccc1)C(=O)C(O)c1ccc(C)cc1,test_scaffolds
Cc1ccc(CNC(=O)C(O)c2ccc(C)cc2C)cc1,test_scaffolds
Cc1ccc(C(O)C(=O)NC(C)c2ccccc2)c(C)c1,test_scaffolds
Cc1ccc(C(O)C(=O)N(C)Cc2ccccc2)c(C)c1,test_scaffolds
Cc1ccc(CNC(=O)C(O)c2ccc(C)c(C)c2)cc1,test_scaffolds
Cc1ccc(C(O)C(=O)NC(C)c2ccccc2)cc1C,test_scaffolds
Cc1ccc(C(O)C(=O)N(C)Cc2ccccc2)cc1C,test_scaffolds
Cc1ccc(N)cc1CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
Cc1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1N,test_scaffolds
COc1ccc(Br)cc1-c1csc(C)n1,test_scaffolds
CCOc1ccc(CNC(=O)C(N)c2ccccc2)cc1,test_scaffolds
COc1ccc(CNC(=O)C(N)c2ccccc2)cc1C,test_scaffolds
COc1ccc(C)cc1CNC(=O)C(N)c1ccccc1,test_scaffolds
N#CCC(COc1ccc2c(c1)CCCC2)N1CCCC1,test_scaffolds
N#CCC(COc1cccc2c1CCCC2)N1CCCC1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC2C#N)ccc1Cl,test_scaffolds
CC1(C)CS(=O)(=O)N(CCc2ccccc2F)C1=O,test_scaffolds
CC1(C)CS(=O)(=O)N(CCc2ccc(F)cc2)C1=O,test_scaffolds
COc1ccc(C(O)C(=O)NCc2ccc(C)cc2)cc1,test_scaffolds
COc1ccc(C(O)C(=O)NC(C)c2ccccc2)cc1,test_scaffolds
COc1ccc(C(O)C(=O)N(C)Cc2ccccc2)cc1,test_scaffolds
CCc1ccc(C(C#N)CC(=O)NCC2CCCO2)cc1,test_scaffolds
CCOC(=O)C1CC(c2c(F)cccc2Cl)OC1=O,test_scaffolds
COc1ccc(CCN2C(=O)CCS2(=O)=O)cc1F,test_scaffolds
COc1ccc(F)cc1CCN1C(=O)CCS1(=O)=O,test_scaffolds
CCN(Cc1ccccc1)C(=O)C(O)c1ccc(F)cc1,test_scaffolds
Cc1ccc(CNC(=O)C(O)c2ccc(F)c(C)c2)cc1,test_scaffolds
Cc1cc(C(O)C(=O)NC(C)c2ccccc2)ccc1F,test_scaffolds
Cc1cc(C(O)C(=O)N(C)Cc2ccccc2)ccc1F,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccc(F)c(N)c2)CC1,test_scaffolds
CCN(Cc1ccccc1)C(=O)CNCc1ccccc1C,test_scaffolds
CC1CS(=O)(=O)N(CCc2ccccc2Cl)C1=O,test_scaffolds
CC1CS(=O)(=O)N(CCc2cccc(Cl)c2)C1=O,test_scaffolds
CC1CS(=O)(=O)N(CCc2ccc(Cl)cc2)C1=O,test_scaffolds
COc1ccc(CNC(=O)C(N)c2ccccc2)cc1F,test_scaffolds
COc1ccc(F)cc1CNC(=O)C(N)c1ccccc1,test_scaffolds
COc1ccccc1C(C#N)CC(=O)NCC1CCCO1,test_scaffolds
COc1cccc(C(C#N)CC(=O)NCC2CCCO2)c1,test_scaffolds
COc1ccc(C(C#N)CC(=O)NCC2CCCO2)cc1,test_scaffolds
Cc1ccc(CNC(=O)C(O)c2ccc(Cl)cc2)cc1,test_scaffolds
CC(NC(=O)C(O)c1ccc(Cl)cc1)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)C(O)c1ccc(Cl)cc1,test_scaffolds
COC(=O)CCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
COc1cc2c(c(OC)c1OC)C(=O)NC1(CCCC1)C2,test_scaffolds
COc1cc(OC)c(OC)c2c1CC1(CCCC1)NC2=O,test_scaffolds
O=C1CCS(=O)(=O)N1CCc1c(F)cccc1Cl,test_scaffolds
c1ccc(N2CCN(Cc3cccc4cccnc34)CC2)cc1,test_scaffolds
Cc1ccc(C(O)C(=O)NCCN2CCOCC2)c(C)c1,test_scaffolds
Cc1ccc(C(O)C(=O)NCCN2CCOCC2)cc1C,test_scaffolds
CC(C)(C)c1ccc(S(=O)(=O)N2CCCC2C#N)cc1,test_scaffolds
NC(C(=O)NCc1c(F)cccc1Cl)c1ccccc1,test_scaffolds
N#CC(CC(=O)NCC1CCCO1)c1ccccc1Cl,test_scaffolds
N#CC(CC(=O)NCC1CCCO1)c1cccc(Cl)c1,test_scaffolds
N#CC(CC(=O)NCC1CCCO1)c1ccc(Cl)cc1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2C#N)cc1,test_scaffolds
CCOC(=O)C1CC(c2ccc(OC)c(OC)c2)OC1=O,test_scaffolds
CCOC(=O)C1CC(c2cc(OC)ccc2OC)OC1=O,test_scaffolds
CCOC(=O)C1CC(c2ccc(OC)cc2OC)OC1=O,test_scaffolds
COc1cc(C2CC(C(C)=O)C(=O)O2)cc(OC)c1OC,test_scaffolds
COc1ccc(C(O)C(=O)NCCN2CCOCC2)cc1,test_scaffolds
COc1cc(C)c(C)cc1S(=O)(=O)N1CCCC1C#N,test_scaffolds
COc1cc(C)c(S(=O)(=O)N2CCCC2C#N)cc1C,test_scaffolds
CC(C)Oc1ccc(S(=O)(=O)N2CCCC2C#N)cc1,test_scaffolds
O=C(c1ccco1)N1CCN(C(=O)c2cc(Cl)ccc2O)CC1,test_scaffolds
N#CCCN(Cc1cccnc1)C(=O)C1CCCC1,test_scaffolds
N#CCCN(Cc1ccco1)C(=O)c1cccnc1,test_scaffolds
COCC(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1,test_scaffolds
Fc1ccc(N2CCN(Cc3cccc4cccnc34)CC2)cc1,test_scaffolds
CCN(CC(=O)Nc1sccc1C#N)c1ccc(F)cc1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1cc(Cl)ccc1O,test_scaffolds
CCc1ccc(CCN2C(=O)C(C)(C)CS2(=O)=O)cc1,test_scaffolds
CC1CS(=O)(=O)N(CCc2ccc(C(C)C)cc2)C1=O,test_scaffolds
CC(C)(C)c1ccc(CCN2C(=O)CCS2(=O)=O)cc1,test_scaffolds
Cc1ccc(C)c(CCN2C(=O)C(C)(C)CS2(=O)=O)c1,test_scaffolds
Cc1ccc(CCN2C(=O)C(C)(C)CS2(=O)=O)c(C)c1,test_scaffolds
Cc1cc(C)c(CCN2C(=O)C(C)CS2(=O)=O)c(C)c1,test_scaffolds
Cc1cc(C(O)C(=O)NCCN2CCOCC2)ccc1F,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2C#N)cc1OC,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2C#N)c(OC)c1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)N2CCCC2C#N)c1,test_scaffolds
O=C(C(O)c1ccccc1)N1CCN(c2ccccc2)CC1,test_scaffolds
N#CC(CC(=O)N1CCc2ccccc2C1)c1cccs1,test_scaffolds
CC(C)c1ccc(CN(C)C(=O)C(N)c2ccccc2)cc1,test_scaffolds
CC(C)(C)c1ccc(CNC(=O)C(N)c2ccccc2)cc1,test_scaffolds
Cc1cc(C)c(CN(C)C(=O)C(N)c2ccccc2)c(C)c1,test_scaffolds
COc1ccccc1CCN1C(=O)C(C)(C)CS1(=O)=O,test_scaffolds
COc1cccc(CCN2C(=O)C(C)(C)CS2(=O)=O)c1,test_scaffolds
COc1ccc(CCN2C(=O)C(C)(C)CS2(=O)=O)cc1,test_scaffolds
CCOc1ccc(CCN2C(=O)C(C)CS2(=O)=O)cc1,test_scaffolds
COc1ccc(CCN2C(=O)C(C)CS2(=O)=O)cc1C,test_scaffolds
COc1ccc(C)cc1CCN1C(=O)C(C)CS1(=O)=O,test_scaffolds
CCc1cc(CCN2C(=O)CCS2(=O)=O)ccc1OC,test_scaffolds
CCc1ccc(OC)c(CCN2C(=O)CCS2(=O)=O)c1,test_scaffolds
CCN(Cc1ccccc1)C(=O)C(O)c1ccc(C)cc1C,test_scaffolds
CCN(Cc1ccccc1)C(=O)C(O)c1ccc(C)c(C)c1,test_scaffolds
CCOc1ccc(CN(C)C(=O)C(N)c2ccccc2)cc1,test_scaffolds
COc1ccc(CN(C)C(=O)C(N)c2ccccc2)cc1C,test_scaffolds
COc1ccc(C)cc1CN(C)C(=O)C(N)c1ccccc1,test_scaffolds
CCc1cc(CNC(=O)C(N)c2ccccc2)ccc1OC,test_scaffolds
CCc1ccc(OC)c(CNC(=O)C(N)c2ccccc2)c1,test_scaffolds
O=C(NCCN1CCOCC1)C(O)c1ccc(Cl)cc1,test_scaffolds
O=C(NCc1ccccc1)C(O)c1ccc2c(c1)OCCO2,test_scaffolds
COc1ccc(CCN2C(=O)CCS2(=O)=O)cc1OC,test_scaffolds
COc1ccc(OC)c(CCN2C(=O)CCS2(=O)=O)c1,test_scaffolds
COc1ccc(CCN2C(=O)CCS2(=O)=O)c(OC)c1,test_scaffolds
O=S1(=O)CCCCN1CCOc1ccc2c(c1)OCO2,test_scaffolds
CCN(Cc1ccccc1)C(=O)C(O)c1ccc(OC)cc1,test_scaffolds
COc1ccc(N)cc1CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
COc1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1N,test_scaffolds
CN(CCc1ccncc1)C(=O)CC(C#N)c1cccs1,test_scaffolds
COc1ccc(OC)c(CNC(=O)C(N)c2ccccc2)c1,test_scaffolds
COc1ccc(CNC(=O)C(N)c2ccccc2)c(OC)c1,test_scaffolds
CC(C)c1ccc(C(C#N)CC(=O)NCC2CCCO2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2C#N)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1C#N,test_scaffolds
COc1ccc(CCN2C(=O)C(C)CS2(=O)=O)cc1F,test_scaffolds
COc1ccc(F)cc1CCN1C(=O)C(C)CS1(=O)=O,test_scaffolds
CCN(Cc1ccccc1)C(=O)C(O)c1ccc(F)c(C)c1,test_scaffolds
CC1(C)CS(=O)(=O)N(CCc2ccccc2Cl)C1=O,test_scaffolds
CC1(C)CS(=O)(=O)N(CCc2cccc(Cl)c2)C1=O,test_scaffolds
CC1(C)CS(=O)(=O)N(CCc2ccc(Cl)cc2)C1=O,test_scaffolds
COc1ccc(CN(C)C(=O)C(N)c2ccccc2)cc1F,test_scaffolds
COc1ccc(F)cc1CN(C)C(=O)C(N)c1ccccc1,test_scaffolds
COc1ccc(CC(=O)N(C)C2(C#N)CCCC2)cc1OC,test_scaffolds
COc1ccc(CCN2C(=O)CCS2(=O)=O)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1CCN1C(=O)CCS1(=O)=O,test_scaffolds
CCN(Cc1ccccc1)C(=O)C(O)c1ccc(Cl)cc1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2cc(N)ccc2Cl)CC1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccc(Cl)c(N)c2)CC1,test_scaffolds
N#CC1CCCN(C(=O)C(c2ccccc2)c2ccccc2)C1,test_scaffolds
Cc1cc(=O)oc2cc(NC(=O)Cn3nnc4ccccc43)ccc12,test_scaffolds
COc1ccc(CNC(=O)C(N)c2ccccc2)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)C(N)c1ccccc1,test_scaffolds
N#CC1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1ccc(N)cc1CN1CCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1N,test_scaffolds
CC1CS(=O)(=O)N(CCc2c(F)cccc2Cl)C1=O,test_scaffolds
Cc1cc(C(=O)N2CCC(CC(=O)N3CCCC3)CC2)on1,test_scaffolds
CCC(=O)N1CCC(CC(=O)N2CCCC2)CC1,test_scaffolds
O=C(CC1CCN(C(=O)c2cccs2)CC1)N1CCCC1,test_scaffolds
CC(C#N)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
N#CCCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
O=C(NCCCC(=O)N1CCC(CC(=O)N2CCCC2)CC1)C1CC1,test_scaffolds
CC(C)OCCC(=O)N1CCC(CC(=O)N2CCCC2)CC1,test_scaffolds
O=C(NCc1cc2ccccc2[nH]1)N1CCN(c2ncccn2)CC1,test_scaffolds
CC1=Nc2nc(-c3cccc(C)c3)nn2C(c2cccnc2)C1C(N)=O,test_scaffolds
Cc1nc(CSc2ccc(Br)cc2)no1,test_scaffolds
CC(=O)Nc1cc(NC(=O)N(C)CCOc2ccccc2)ccc1C,test_scaffolds
CC(=O)Nc1cc(NC(=O)N(Cc2ccccc2)C2CC2)ccc1C,test_scaffolds
CCn1c(-c2ccc3c(c2)OCCO3)cnc1SC(C)C,test_scaffolds
CCn1c(-c2ccc3c(c2)OCCO3)cnc1SC(C)C(C)=O,test_scaffolds
Cc1ccccc1OCCOc1ccc(S(C)(=O)=O)cc1,test_scaffolds
Cc1cccc(OCCOc2ccc(S(C)(=O)=O)cc2)c1,test_scaffolds
CS(=O)(=O)c1ccc(OCCOc2cccc(Cl)c2)cc1,test_scaffolds
CC1CCN(C(=O)C(C)Oc2ccc(S(C)(=O)=O)cc2)CC1,test_scaffolds
O=C(C(O)c1ccc2c(c1)CCCC2)N1CCc2ccccc21,test_scaffolds
O=C1CCS(=O)(=O)N1CCc1ccc(Cl)cc1Cl,test_scaffolds
O=C1CCS(=O)(=O)N1CCc1ccc(Cl)c(Cl)c1,test_scaffolds
NC(C(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1,test_scaffolds
NC(C(=O)NCc1ccc(Cl)c(Cl)c1)c1ccccc1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)c(N)c2)CC1,test_scaffolds
O=C1CCS(=O)(=O)N1CCOc1ccc2c(c1)CCCC2,test_scaffolds
CC(C)c1ccc(CCN2C(=O)C(C)(C)CS2(=O)=O)cc1,test_scaffolds
CC1CS(=O)(=O)N(CCc2ccc(C(C)(C)C)cc2)C1=O,test_scaffolds
Cc1cc(C)c(CCN2C(=O)C(C)(C)CS2(=O)=O)c(C)c1,test_scaffolds
Cc1ccc(C(O)C(=O)N2CCN(c3ccccc3)CC2)cc1,test_scaffolds
CN(Cc1ccc(C(C)(C)C)cc1)C(=O)C(N)c1ccccc1,test_scaffolds
CCOc1ccc(CCN2C(=O)C(C)(C)CS2(=O)=O)cc1,test_scaffolds
COc1ccc(CCN2C(=O)C(C)(C)CS2(=O)=O)cc1C,test_scaffolds
COc1ccc(C)cc1CCN1C(=O)C(C)(C)CS1(=O)=O,test_scaffolds
CCc1cc(CCN2C(=O)C(C)CS2(=O)=O)ccc1OC,test_scaffolds
COc1ccc(CCN2C(=O)CCS2(=O)=O)cc1C(C)C,test_scaffolds
CCc1ccc(OC)c(CCN2C(=O)C(C)CS2(=O)=O)c1,test_scaffolds
COc1ccc(C(C)C)cc1CCN1C(=O)CCS1(=O)=O,test_scaffolds
CCc1cc(CN(C)C(=O)C(N)c2ccccc2)ccc1OC,test_scaffolds
COc1ccc(CNC(=O)C(N)c2ccccc2)cc1C(C)C,test_scaffolds
CCc1ccc(OC)c(CN(C)C(=O)C(N)c2ccccc2)c1,test_scaffolds
COc1ccc(C(C)C)cc1CNC(=O)C(N)c1ccccc1,test_scaffolds
CC(CO)CS(=O)(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCOC(=O)C1CC(c2cccc(Br)c2)OC1=O,test_scaffolds
CCOC(=O)C1CC(c2ccc(Br)cc2)OC1=O,test_scaffolds
N#CC1CCCN(C(=O)COc2ccc(Cl)cc2Cl)C1,test_scaffolds
Cc1ccc(CNC(=O)C(O)c2ccc3c(c2)OCCO3)cc1,test_scaffolds
CC(NC(=O)C(O)c1ccc2c(c1)OCCO2)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)C(O)c1ccc2c(c1)OCCO2,test_scaffolds
COc1ccc(CCN2C(=O)C(C)CS2(=O)=O)cc1OC,test_scaffolds
COc1ccc(OC)c(CCN2C(=O)C(C)CS2(=O)=O)c1,test_scaffolds
COc1ccc(CCN2C(=O)C(C)CS2(=O)=O)c(OC)c1,test_scaffolds
COCCNC(=O)c1c(-n2cccc2)sc(C)c1C,test_scaffolds
O=C(C(O)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
O=C(C(O)c1ccc(F)cc1)N1CCN(c2ccccc2)CC1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(Cc2ccco2)c2ccccc2)c1C,test_scaffolds
COc1ccc(CN(C)C(=O)C(N)c2ccccc2)cc1OC,test_scaffolds
COc1ccc(OC)c(CN(C)C(=O)C(N)c2ccccc2)c1,test_scaffolds
COc1ccc(CN(C)C(=O)C(N)c2ccccc2)c(OC)c1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccccc2CC#N)CC1,test_scaffolds
CC(=O)N1CCN(Cc2ccccc2CC#N)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ccccc2CC#N)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2cccc(CC#N)c2)CC1,test_scaffolds
CC(=O)N1CCN(Cc2cccc(CC#N)c2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2cccc(CC#N)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(CC#N)cc2)CC1,test_scaffolds
CC(=O)N1CCN(Cc2ccc(CC#N)cc2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ccc(CC#N)cc2)CC1,test_scaffolds
CC(Oc1ccccc1)C(=O)NC1CCSc2c(F)cccc21,test_scaffolds
CC(C)NC(=O)CN1CCN(C(=O)CC2CC3CCC2C3)CC1,test_scaffolds
Oc1ccc(N2CCN(Cc3ncc(-c4ccccc4)o3)CC2)cc1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)N1C(C)CCCC1C,test_scaffolds
Cc1csc(=NS(=O)(=O)c2ccc(C(N)=O)cc2)[nH]1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2ccc(C(N)=O)cc2)s1,test_scaffolds
NC(=O)c1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1,test_scaffolds
O=C(Nc1nncs1)c1ccc(OC(F)F)cc1,test_scaffolds
N#CC(CCCOc1ccc2c(c1)CCC2)C(=O)N1CCCC1,test_scaffolds
Cc1nc(COc2ccc(Cl)c(Cl)c2)no1,test_scaffolds
Cc1nc(COc2ccc(Br)cc2Cl)no1,test_scaffolds
COc1ccccc1OCCC(C#N)c1ccccc1F,test_scaffolds
COc1cccc(OC)c1OCCC(C#N)c1ccccc1F,test_scaffolds
COc1cccc(OCCC(C#N)c2ccccc2F)c1OC,test_scaffolds
Cc1cccc(OCCC(C#N)c2c(C)noc2C)c1,test_scaffolds
Cc1ccc(OCCC(C#N)c2c(C)noc2C)cc1,test_scaffolds
Cc1noc(C)c1C(C#N)CCOc1ccc(Cl)cc1,test_scaffolds
COc1ccc(OCCC(C#N)c2c(C)noc2C)cc1,test_scaffolds
Cc1noc(C)c1C(C#N)CCCOc1ccccc1,test_scaffolds
Cc1ccc(OCCCC(C#N)c2c(C)noc2C)cc1,test_scaffolds
Cc1noc(C)c1C(C#N)CCCOc1ccc(Cl)cc1,test_scaffolds
Cc1cccc(OCCCC(C#N)c2c(C)noc2C)c1,test_scaffolds
COc1ccc(OCCCC(C#N)c2c(C)noc2C)cc1,test_scaffolds
Cc1noc(C)c1C(C#N)CCCCOc1ccccc1,test_scaffolds
Cc1ccccc1OCCCC(C#N)c1c(C)noc1C,test_scaffolds
Cc1noc(C)c1C(C#N)CCCOc1ccccc1F,test_scaffolds
Cc1noc(C)c1C(C#N)CCCOc1cccc(F)c1,test_scaffolds
Cc1noc(C)c1C(C#N)CCCOc1ccc(F)cc1,test_scaffolds
COc1ccccc1OCCCC(C#N)c1c(C)noc1C,test_scaffolds
COc1cccc(OCCCC(C#N)c2c(C)noc2C)c1,test_scaffolds
Cc1noc(C)c1C(C#N)CCCOc1ccccc1Cl,test_scaffolds
Cc1noc(C)c1C(C#N)CCCOc1cccc(Cl)c1,test_scaffolds
Cc1noc(C)c1C(C#N)CCCOc1ccc(F)cc1F,test_scaffolds
Cc1noc(C)c1C(C#N)CCCOc1ccc(F)c(F)c1,test_scaffolds
Cc1noc(C)c1C(C#N)CCCOc1cccc(N(C)C)c1,test_scaffolds
COc1cc(C)ccc1OCCCC(C#N)c1c(C)noc1C,test_scaffolds
Cc1ccccc1OCCC(C#N)c1c(C)noc1C,test_scaffolds
Cc1noc(C)c1C(C#N)CCOc1ccccc1F,test_scaffolds
Cc1noc(C)c1C(C#N)CCOc1cccc(F)c1,test_scaffolds
Cc1noc(C)c1C(C#N)CCOc1ccc(F)cc1,test_scaffolds
CCc1ccccc1OCCC(C#N)c1c(C)noc1C,test_scaffolds
CCc1cccc(OCCC(C#N)c2c(C)noc2C)c1,test_scaffolds
Cc1cccc(C)c1OCCC(C#N)c1c(C)noc1C,test_scaffolds
Cc1ccc(C)c(OCCC(C#N)c2c(C)noc2C)c1,test_scaffolds
Cc1ccc(OCCC(C#N)c2c(C)noc2C)c(C)c1,test_scaffolds
Cc1cccc(OCCC(C#N)c2c(C)noc2C)c1C,test_scaffolds
Cc1cc(C)cc(OCCC(C#N)c2c(C)noc2C)c1,test_scaffolds
Cc1ccc(OCCC(C#N)c2c(C)noc2C)cc1C,test_scaffolds
COc1ccccc1OCCC(C#N)c1c(C)noc1C,test_scaffolds
COc1cccc(OCCC(C#N)c2c(C)noc2C)c1,test_scaffolds
Cc1noc(C)c1C(C#N)CCOc1ccccc1Cl,test_scaffolds
Cc1noc(C)c1C(C#N)CCOc1cccc(Cl)c1,test_scaffolds
Cc1noc(C)c1C(C#N)CCOc1ccc(F)cc1F,test_scaffolds
Cc1noc(C)c1C(C#N)CCOc1ccc(F)c(F)c1,test_scaffolds
Cc1noc(C)c1C(C#N)CCOc1ccc2c(c1)CCC2,test_scaffolds
Cc1noc(C)c1C(C#N)CCOc1ccccc1C(C)C,test_scaffolds
Cc1noc(C)c1C(C#N)CCOc1cccc(N(C)C)c1,test_scaffolds
CCOc1ccccc1OCCC(C#N)c1c(C)noc1C,test_scaffolds
CCOc1cccc(OCCC(C#N)c2c(C)noc2C)c1,test_scaffolds
CCOc1ccc(OCCC(C#N)c2c(C)noc2C)cc1,test_scaffolds
COc1cc(C)ccc1OCCC(C#N)c1c(C)noc1C,test_scaffolds
COc1cccc(OC)c1OCCC(C#N)c1c(C)noc1C,test_scaffolds
COc1cccc(OCCC(C#N)c2c(C)noc2C)c1OC,test_scaffolds
COc1ccccc1OCCC(C#N)c1ccccc1OC,test_scaffolds
COc1ccccc1OCCC(C#N)c1cccc(C#N)c1,test_scaffolds
COc1ccccc1OCCC(C#N)c1ccc(C#N)cc1,test_scaffolds
Cc1nc(CSc2ccc3c(c2)OCCCO3)no1,test_scaffolds
CCC(=O)Nc1ccc(NC(=O)NCC(O)c2ccccc2F)cc1,test_scaffolds
COc1ccccc1OCCC(C#N)c1cc(F)ccc1OC,test_scaffolds
CNC(=O)c1ccc(OC)c(NC(=O)NC2CCCCC2)c1,test_scaffolds
COc1ccccc1S(=O)(=O)NCC(=O)Nc1c(C)cccc1C,test_scaffolds
CNC(=O)c1ccc(OC)c(NC(=O)NCCc2cccc(F)c2)c1,test_scaffolds
CNC(=O)c1ccc(OC)c(NC(=O)NC2CCCC(C)C2)c1,test_scaffolds
Cc1nc(CSc2c(Cl)cccc2Cl)no1,test_scaffolds
Cc1nc(CSc2ccc(F)c(Cl)c2)no1,test_scaffolds
CNC(=O)c1ccc(OC)c(NC(=O)N2CCCCCC2)c1,test_scaffolds
CNC(=O)c1ccc(OC)c(NC(=O)NCCc2ccc(F)cc2)c1,test_scaffolds
CNC(=O)c1ccc(OC)c(NC(=O)NC2CCCCC2C)c1,test_scaffolds
O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCCC1,test_scaffolds
O=S(=O)(c1cc(Cl)cc(Cl)c1)N1CCCC1,test_scaffolds
O=S(=O)(c1ccc(Cl)cc1F)N1CCCC1,test_scaffolds
O=S(=O)(c1ccc(Cl)cc1C(F)(F)F)N1CCCC1,test_scaffolds
CNC(=O)c1ccc(OC)c(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)c2cc3ccccc3[nH]c2=O)n1,test_scaffolds
CC(C)(C)n1nnnc1C(c1ccncc1)N1CCC(O)CC1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N=c2[nH]c(C)cs2)cc1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2ccc(F)cc2F)[nH]1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2cccc(F)c2)[nH]1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2ccc(F)c(F)c2)[nH]1,test_scaffolds
Cc1cccc(S(=O)(=O)N=c2[nH]c(C)cs2)c1,test_scaffolds
CCOC(=O)c1ccc(S(=O)(=O)N=c2[nH]c(C)cs2)cc1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2ccc(F)c(F)c2F)[nH]1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2c(F)cccc2F)[nH]1,test_scaffolds
COC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCOC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
C#CCOC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCN(C(=O)CC(C#N)C(=O)N1CCC(C)CC1)c1ccccc1,test_scaffolds
CCN(C(=O)CC(C#N)c1c(C)noc1C)c1ccccc1,test_scaffolds
CCN(C(=O)C(C#N)CC(=O)N1CCC(C)CC1)c1ccccc1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1ccccc1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1ccc(C)cc1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1cccc(F)c1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1ccc(F)c(F)c1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1ccc(F)c(F)c1F,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1c(F)cccc1F,test_scaffolds
N#CC(CC(=O)N1CCCCCC1)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1ccc(-c2nc3cnccn3c2NCc2ccco2)s1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2ccc(F)cc2F)s1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2cc(F)cc(F)c2)s1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2ccc(F)c(F)c2)s1,test_scaffolds
CCSc1nnc(C2CCCN2Cc2ccncc2)n1C,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2c(F)cccc2F)s1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)N=c2[nH]cc(C)s2)c1,test_scaffolds
COc1ccc(S(=O)(=O)N=c2[nH]cc(C)s2)cc1OC,test_scaffolds
Cc1sc2ncn3c(=O)n(CC(=O)NC4CC4)nc3c2c1C,test_scaffolds
Cc1csc(=NS(=O)(=O)c2cc(F)cc(F)c2)[nH]1,test_scaffolds
CCn1c(SCc2nccn2CC(F)(F)F)nc2ccccc21,test_scaffolds
COc1ccc2nc(SCc3nccn3CC(F)(F)F)[nH]c2c1,test_scaffolds
Cc1ccc2nc(SCc3nccn3CC(F)(F)F)[nH]c2c1,test_scaffolds
CCOC(=O)N1CCN(C(C)C(=O)Nc2ccccc2C#N)CC1,test_scaffolds
O=C(OCCCc1ccncc1)c1cn(-c2ccccc2Cl)nn1,test_scaffolds
O=c1c2oc3ccccc3c2ncn1Cc1nccn1CC(F)(F)F,test_scaffolds
CC(=O)Nc1cccc(C(C)OC(=O)c2occc2C)c1,test_scaffolds
CC(=O)Nc1cccc(C(C)OC(=O)Cc2c(C)nn(C)c2C)c1,test_scaffolds
Fc1cc2nc(SCc3nccn3CC(F)(F)F)[nH]c2cc1F,test_scaffolds
CCN(C(=O)C(C#N)Cc1c(C)noc1C)c1ccccc1,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
CC(C)N(C(=O)CN(C)S(=O)(=O)c1cccnc1)C1CCCC1,test_scaffolds
CCC(OC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1ccc(F)cc1,test_scaffolds
COc1cc(CC(=O)N(C(C)C)C2CCCC2)cc(OC)c1OC,test_scaffolds
CCC(OC(=O)c1nc2nccc(C)n2n1)c1ccc(F)cc1,test_scaffolds
CC(C)N(C(=O)CCCc1nc2ccccc2c(=O)[nH]1)C1CCCC1,test_scaffolds
N#CC(Cc1ccc2c(c1)OCCO2)C(=O)N1CCCCCC1,test_scaffolds
CCOC(=O)CN1CCN(C(C)c2ccc(F)cc2F)CC1,test_scaffolds
COc1ccc(NC(=O)NC2CCC(O)CC2)cc1F,test_scaffolds
COc1ccc(NC(=O)NCC(O)c2ccc(Cl)cc2)cc1F,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2nccn2CC(F)(F)F)cn1,test_scaffolds
COc1ccc(NC(=O)NCCOc2cccc(F)c2)cc1F,test_scaffolds
O=C(Nc1ccc(F)cc1Br)NC1CCC(O)CC1,test_scaffolds
CC(C)Oc1ccc(NC(=O)NCC(O)c2ccccc2F)cc1,test_scaffolds
Cc1ccc(CCc2nc3ncc(C)cc3[nH]2)cc1,test_scaffolds
Clc1cnc2nc(CCc3ccccc3)[nH]c2c1,test_scaffolds
CCOCc1ccccc1NC(=O)NCC(O)c1ccc(Cl)cc1,test_scaffolds
O=C(NCc1ccccn1)Nc1ccc(-c2ccccc2)cc1,test_scaffolds
O=C(Nc1cccnc1)N1CCN(C(=O)C2CC2)CC1,test_scaffolds
O=c1[nH]c(COCc2ccccc2)nc2scc(-c3ccco3)c12,test_scaffolds
CC(C)c1ccc2nc(CC(=O)NCc3ccccc3)[nH]c(=O)c2c1,test_scaffolds
CC(C)c1ccc2nc(-c3ccc(S(C)(=O)=O)cc3)[nH]c(=O)c2c1,test_scaffolds
CC(C)c1ccc2nc(CC(=O)N3CCCC3)[nH]c(=O)c2c1,test_scaffolds
CC(C)c1ccc2nc(Cc3nnc4n3CCCCC4)[nH]c(=O)c2c1,test_scaffolds
CC(C)c1ccc2nc(-c3cccc(C(N)=O)c3)[nH]c(=O)c2c1,test_scaffolds
CC(C)c1ccc2nc(-c3ccc(S(N)(=O)=O)cc3)[nH]c(=O)c2c1,test_scaffolds
CC(C)c1ccc2nc(-c3cccc(S(N)(=O)=O)c3)[nH]c(=O)c2c1,test_scaffolds
CCc1ccc2nc(CC(=O)NCCN3CCOCC3)[nH]c(=O)c2c1,test_scaffolds
CCc1ccc2nc(-c3cccc(O)c3)[nH]c(=O)c2c1,test_scaffolds
Cc1nc(C)c(CCC(=O)NCc2ccco2)c(=O)[nH]1,test_scaffolds
CCc1ccc2nc(CC(=O)NCc3ccccc3)[nH]c(=O)c2c1,test_scaffolds
CCc1ccc2nc(-c3ccc(S(C)(=O)=O)cc3)[nH]c(=O)c2c1,test_scaffolds
CCc1ccc2nc(CC(=O)NC(C)c3ccccc3)[nH]c(=O)c2c1,test_scaffolds
CCc1ccc2nc(CC(=O)N3CCCC3)[nH]c(=O)c2c1,test_scaffolds
CCc1ccc2nc(-c3ccc(O)c(OC)c3)[nH]c(=O)c2c1,test_scaffolds
CCc1ccc2nc(-c3cccc(NS(N)(=O)=O)c3)[nH]c(=O)c2c1,test_scaffolds
CCc1ccc2nc(Cc3csc(C)n3)[nH]c(=O)c2c1,test_scaffolds
CCc1ccc2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c(=O)c2c1,test_scaffolds
CCc1ccc2nc(-c3ccc(S(N)(=O)=O)cc3)[nH]c(=O)c2c1,test_scaffolds
CC(C)Oc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
FC(F)(F)CNc1nnc(SCCn2cccn2)s1,test_scaffolds
CCOC(=O)Cn1c(-c2ccsc2)c(-c2ccsc2)nnc1=O,test_scaffolds
Cc1cc(Br)cc(C)c1NC(=O)NC1CCC(O)CC1,test_scaffolds
Cc1noc(C2CCN(C(=O)NCCc3cccs3)CC2)n1,test_scaffolds
O=C(Nc1ccc(Cl)c(F)c1)NC1CCC(O)CC1,test_scaffolds
O=C(NCC(O)c1ccc(OC(F)(F)F)cc1)NC1CC1,test_scaffolds
O=C(NCc1ccco1)NC1CCN(CC(F)(F)F)C1,test_scaffolds
Cc1nc(C)c(CCC(=O)NCCc2cccs2)c(=O)[nH]1,test_scaffolds
Cc1nc(C)c(CCC(=O)N(C)Cc2ccc(C)o2)c(=O)[nH]1,test_scaffolds
Cc1nccc(C(=O)Nc2n[nH]c(N3CCCCC3)n2)n1,test_scaffolds
Cc1cnc2c(c1)nc(CCc1ccccc1)n2CCC#N,test_scaffolds
Cc1cnc2c(c1)nc(-c1cccnc1)n2CCC#N,test_scaffolds
Cc1ccc(CCc2nc3cc(C)cnc3n2CCC#N)cc1,test_scaffolds
CN(Cc1nccn1CC(F)(F)F)C(=O)c1ccc2c(c1)OCO2,test_scaffolds
N#CCCn1c(CCc2ccccc2)nc2cc(Cl)cnc21,test_scaffolds
N#CCCn1c(-c2cccnc2)nc2cc(Cl)cnc21,test_scaffolds
Cc1cnc2c(c1)nc(CCc1ccccc1)n2CC#N,test_scaffolds
Cc1ccc(CCc2nc3cc(C)cnc3n2CC#N)cc1,test_scaffolds
N#CCn1c(CCc2ccccc2)nc2cc(Cl)cnc21,test_scaffolds
N#CCn1c(-c2cccnc2)nc2cc(Cl)cnc21,test_scaffolds
CC(=O)N1CCc2cc(C(=O)OCc3ccccn3)ccc21,test_scaffolds
CC1CCCCN1C(=O)CSc1nnc(C2CC2)n1C1CC1,test_scaffolds
CC1CCN(C(=O)C(C)Sc2nnc(C3CC3)n2C2CC2)CC1,test_scaffolds
Cc1cccc2c(=O)n(CC(=O)OCCN3CCCC3=O)cnc12,test_scaffolds
COc1ccccc1OCc1nc2cc(F)c(F)cc2[nH]1,test_scaffolds
COc1cccc(OCc2nc3cc(F)c(F)cc3[nH]2)c1,test_scaffolds
Cc1nc(C)c(CCC(=O)N2CCCSc3ccccc32)c(=O)[nH]1,test_scaffolds
CCN(CC)C(=O)C(c1ccccc1)N1CCN(CCO)CC1,test_scaffolds
Cc1ccc(OCc2nc3ccccc3n2CCC#N)cc1,test_scaffolds
COc1ccccc1OCc1nc2ccccc2n1CC(C)C#N,test_scaffolds
COc1ccccc1OCc1nc2ccccc2n1CCC#N,test_scaffolds
COc1cccc(OCc2nc3ccccc3n2CCC#N)c1,test_scaffolds
CCOc1ccc(OCc2nc3ccccc3n2CCC#N)cc1,test_scaffolds
N#CCCn1c(COc2ccccc2Cl)nc2ccccc21,test_scaffolds
CC(C#N)Cn1c(-c2ccccn2)nc2ccccc21,test_scaffolds
COc1ccccc1OCc1nc2cc(C)c(C)cc2n1CC#N,test_scaffolds
Cc1cc2nc(-c3ccccn3)n(CC#N)c2cc1C,test_scaffolds
Cc1cc2nc(-c3ccccn3)n(CCC#N)c2cc1C,test_scaffolds
COc1cc2nc(COc3ccccc3)n(CC#N)c2cc1OC,test_scaffolds
COc1cc2nc(-c3ccccn3)n(CC(C)C#N)c2cc1OC,test_scaffolds
COc1cc2nc(-c3ccccn3)n(CC#N)c2cc1OC,test_scaffolds
COc1cc2nc(-c3ccccn3)n(CCC#N)c2cc1OC,test_scaffolds
N#CCCn1c(CCc2ccccc2)nc2cc3c(cc21)OCO3,test_scaffolds
CC(C)c1ccc(OCCNC(=O)c2ccc[nH]2)cc1,test_scaffolds
N#CCCn1c(-c2ccccn2)nc2cc(Cl)c(Cl)cc21,test_scaffolds
O=C(Cc1cn2ccsc2n1)Nc1ccc(Br)cn1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccccc1Br,test_scaffolds
CC1CCCN(C(=O)COc2ccccc2Br)C1,test_scaffolds
O=C(Cc1cn2ccsc2n1)Nc1ccc(Cl)cn1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)NCC2CCCO2)c1,test_scaffolds
COc1ccc(SCC(=O)N(C)Cc2cnn(C)c2)cc1,test_scaffolds
CN(CCC#N)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1cc(C(O)CN2CCN(c3ccccc3C)CC2)c(C)s1,test_scaffolds
Cn1c2ccccc2c2ccc(CN3CCn4c(CO)nnc4C3)cc21,test_scaffolds
Cc1ncc(CNc2ccccc2N2CCN(CCO)CC2)cn1,test_scaffolds
CCc1ncc(CNC2(c3ccc(Cl)cc3)CCC2)cn1,test_scaffolds
Fc1ccccc1N1CCN(Cc2ccnc(-c3ccncc3)n2)CC1,test_scaffolds
CC1CN(C(=O)c2c[nH]nc2C2CCCCC2)CC(C)O1,test_scaffolds
O=C(c1c[nH]nc1C1CCCCC1)N1CCOCC1,test_scaffolds
O=C(NCCc1ccccn1)c1c[nH]nc1C1CCCCC1,test_scaffolds
CCN(C)C(C(=O)Nc1ccc2c(c1)OCCCO2)c1ccccc1,test_scaffolds
Cc1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1,test_scaffolds
O=C(Nc1ccc(F)cc1)NC(CO)Cc1ccccc1,test_scaffolds
O=C(Nc1ccccc1Cl)NC(CO)Cc1ccccc1,test_scaffolds
O=C(Nc1cccc(Cl)c1)NC(CO)Cc1ccccc1,test_scaffolds
O=C(Nc1ccccc1F)NC(CO)Cc1ccccc1,test_scaffolds
CC(=O)N1CCCC(C(=O)N(C)C(C)c2ccc(F)cc2)C1,test_scaffolds
N#CCn1c(COc2ccccc2)nc2cc(F)c(F)cc21,test_scaffolds
N#CCCn1c(COc2ccccc2)nc2cc(F)c(F)cc21,test_scaffolds
CC(C#N)Cn1c(-c2ccccn2)nc2cc(F)c(F)cc21,test_scaffolds
N#CCn1c(-c2ccccn2)nc2cc(F)c(F)cc21,test_scaffolds
N#CCCn1c(-c2ccccn2)nc2cc(F)c(F)cc21,test_scaffolds
Cc1noc(C)c1CN1CCN(CC(C)C#N)CC1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCC(C(N)=O)CC2)c1C,test_scaffolds
O=C(Nc1ccc(-n2cccn2)c(F)c1)c1ccc2nccn2c1,test_scaffolds
N#Cc1ccccc1Cn1c(-c2cccs2)ccc(C#N)c1=O,test_scaffolds
N#Cc1cccc(Cn2c(-c3cccs3)ccc(C#N)c2=O)c1,test_scaffolds
N#Cc1ccc(Cn2c(-c3cccs3)ccc(C#N)c2=O)cc1,test_scaffolds
CCOC1CCCN(C(=O)CCNC(=O)c2n[nH]c3ccccc23)C1,test_scaffolds
NC(=O)c1cccc(OCCOc2cccc(N)c2)c1,test_scaffolds
CC(=O)c1cccc(OCCOc2cccc(N)c2)c1,test_scaffolds
CC(=O)c1ccc(OCCOc2cccc(N)c2)cc1,test_scaffolds
CCC(=O)c1ccc(OCCOc2cccc(N)c2)cc1,test_scaffolds
Nc1cccc(OCCCSc2ncnc3sccc23)c1,test_scaffolds
O=C(CCCNC(=O)C1CC1)NCc1csc2ccccc12,test_scaffolds
NC(=O)CNC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCCOc1ccc2c(c1)OCO2,test_scaffolds
CC(c1cccc(S(N)(=O)=O)c1)N(C)CCc1cccs1,test_scaffolds
NC(=O)CCN(Cc1ccccc1)C(=O)c1ccc[nH]1,test_scaffolds
Cc1ccc(OCc2nc3ccccc3n2CCO)cc1,test_scaffolds
COc1ccccc1OCc1nc2ccccc2n1CCO,test_scaffolds
Cc1cccc(C)c1OCc1nc2ccccc2n1CCO,test_scaffolds
COc1cccc(OCc2nc3ccccc3n2CCO)c1,test_scaffolds
CCOc1ccc(OCc2nc3ccccc3n2CCO)cc1,test_scaffolds
Cc1ccc(C)c(OCc2nc3ccccc3n2CCO)c1,test_scaffolds
Cc1cc2nc(COc3ccccc3)n(CCO)c2cc1C,test_scaffolds
COc1ccccc1OCc1nc2cc(C)c(C)cc2n1CCO,test_scaffolds
COc1cccc(OCc2nc3cc(C)c(C)cc3n2CCO)c1,test_scaffolds
Cc1cc2nc(-c3ccccn3)n(CCO)c2cc1C,test_scaffolds
COc1cc2nc(COc3ccccc3)n(CCO)c2cc1OC,test_scaffolds
COc1cc2nc(-c3ccccn3)n(CCO)c2cc1OC,test_scaffolds
OCCn1c(CCc2ccccc2)nc2cc3c(cc21)OCO3,test_scaffolds
Cc1ccc(CCc2nc3cc4c(cc3n2CCO)OCO4)cc1,test_scaffolds
OCCn1c(-c2ccccn2)nc2cc(Cl)c(Cl)cc21,test_scaffolds
OCCn1c(COc2ccccc2)nc2cc(F)c(F)cc21,test_scaffolds
Cc1ccc(OCc2nc3cc(F)c(F)cc3n2CCO)cc1,test_scaffolds
OCCn1c(-c2ccccn2)nc2cc(F)c(F)cc21,test_scaffolds
CCn1c(-c2ccc3c(c2)OCCO3)cnc1SC(C)C(=O)NC,test_scaffolds
CN(CCCOc1cccc(S(C)(=O)=O)c1)c1ncccc1C#N,test_scaffolds
NC(=O)Cc1cccc(OCC(=O)N2CCc3sccc3C2)c1,test_scaffolds
Cc1cccc(C)c1OCCOc1cccc(CC(N)=O)c1,test_scaffolds
NC(=O)Cc1cccc(OCCOc2cccc(Cl)c2)c1,test_scaffolds
CC1CCN(C(=O)COc2cccc(CC(N)=O)c2)CC1,test_scaffolds
CCC(c1ccccc1)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
Cc1cc(C(C)NC(=O)Nc2cccc(-n3cccn3)c2)c(C)s1,test_scaffolds
CCNC(=O)C1CCCN(CC(=O)c2[nH]c(C)c(C(C)=O)c2CC)C1,test_scaffolds
Cc1ccc(OCc2nc3ccccc3n2CCCO)cc1,test_scaffolds
COc1ccccc1OCc1nc2ccccc2n1CCCO,test_scaffolds
COc1cccc(OCc2nc3ccccc3n2CCCO)c1,test_scaffolds
OCCCn1c(-c2ccccn2)nc2ccccc21,test_scaffolds
Cc1cc2nc(-c3ccccn3)n(CCCO)c2cc1C,test_scaffolds
COc1cc2nc(-c3ccccn3)n(CCCO)c2cc1OC,test_scaffolds
OCCCn1c(CCc2ccccc2)nc2cc3c(cc21)OCO3,test_scaffolds
OCCCn1c(-c2ccccn2)nc2cc(Cl)c(Cl)cc21,test_scaffolds
OCCCn1c(COc2ccccc2)nc2cc(F)c(F)cc21,test_scaffolds
OCCCn1c(-c2ccccn2)nc2cc(F)c(F)cc21,test_scaffolds
CCNC(=O)C1CCCN(C(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)C1,test_scaffolds
Cc1nc2cc3c(cc2n1CCOc1cccc(N)c1)OCCO3,test_scaffolds
N#CCCCn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
Cc1ccc(OCc2nc3ccccc3n2CCCC#N)cc1,test_scaffolds
COc1ccccc1OCc1nc2ccccc2n1CCCC#N,test_scaffolds
COc1cccc(OCc2nc3ccccc3n2CCCC#N)c1,test_scaffolds
N#CCCCn1c(-c2ccccn2)nc2ccccc21,test_scaffolds
Cc1cc2nc(-c3ccccn3)n(CCCC#N)c2cc1C,test_scaffolds
COc1cc2nc(-c3ccccn3)n(CCCC#N)c2cc1OC,test_scaffolds
N#CCCCn1c(COc2ccccc2)nc2cc(F)c(F)cc21,test_scaffolds
N#CCCCn1c(-c2ccccn2)nc2cc(F)c(F)cc21,test_scaffolds
Cc1cnc2c(c1)nc(-c1ccncc1)n2Cc1ccccc1C#N,test_scaffolds
Cc1cnc2c(c1)nc(-c1ccncc1)n2Cc1cccc(C#N)c1,test_scaffolds
Cc1cnc2c(c1)nc(-c1ccncc1)n2Cc1ccc(C#N)cc1,test_scaffolds
Cc1cnc2c(c1)nc(CCc1ccccc1)n2CCO,test_scaffolds
Cc1cnc2c(c1)nc(-c1cccnc1)n2CCO,test_scaffolds
Cc1ccc(CCc2nc3cc(C)cnc3n2CCO)cc1,test_scaffolds
OCCn1c(CCc2ccccc2)nc2cc(Cl)cnc21,test_scaffolds
OCCn1c(-c2cccnc2)nc2cc(Cl)cnc21,test_scaffolds
CCNC(=O)C1CCCN(CC(=O)c2[nH]c(C)c(C(C)=O)c2C)C1,test_scaffolds
Cc1cnc2c(c1)nc(CCc1ccccc1)n2CCCO,test_scaffolds
Cc1cnc2c(c1)nc(-c1cccnc1)n2CCCO,test_scaffolds
Cc1ccc(CCc2nc3cc(C)cnc3n2CCCO)cc1,test_scaffolds
OCCCn1c(CCc2ccccc2)nc2cc(Cl)cnc21,test_scaffolds
OCCCn1c(-c2cccnc2)nc2cc(Cl)cnc21,test_scaffolds
Cc1c(C)c(C)c(S(=O)(=O)CC(=O)N2CCC2)c(C)c1C,test_scaffolds
CCOCCS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1cc(C)c(C)c(S(=O)(=O)CC(=O)N2CCC2)c1C,test_scaffolds
CCOC(=O)C1=C(CN(C)Cc2ccc(F)cc2)NC(=O)NC1,test_scaffolds
O=C(NCCCNS(=O)(=O)C1CCOCC1)c1ccccc1F,test_scaffolds
Cc1noc(C)c1CN1CCN(CCCC#N)CC1,test_scaffolds
Cc1cnc2c(c1)nc(CCc1ccccc1)n2CCCC#N,test_scaffolds
Cc1cnc2c(c1)nc(-c1cccnc1)n2CCCC#N,test_scaffolds
Cc1ccc(CCc2nc3cc(C)cnc3n2CCCC#N)cc1,test_scaffolds
N#CCCCn1c(CCc2ccccc2)nc2cc(Cl)cnc21,test_scaffolds
N#CCCCn1c(-c2cccnc2)nc2cc(Cl)cnc21,test_scaffolds
Nc1cc(-c2nc(-c3ccccc3)cs2)ccc1OCCO,test_scaffolds
CN(C)C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CCN(CC)C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
COc1ccc(-c2nc(-c3cccnc3)cs2)cc1N,test_scaffolds
CCOc1ccc(-c2nc(-c3cccnc3)cs2)cc1N,test_scaffolds
C=CCOc1ccc(-c2nc(-c3cccnc3)cs2)cc1N,test_scaffolds
Nc1cc(-c2nc(-c3cccnc3)cs2)ccc1OCCO,test_scaffolds
COc1ccc(Cc2nc(-c3cccnc3)cs2)cc1N,test_scaffolds
CCOc1ccc(Cc2nc(-c3cccnc3)cs2)cc1N,test_scaffolds
CC(C)Oc1ccc(Cc2nc(-c3cccnc3)cs2)cc1N,test_scaffolds
C=CCOc1ccc(Cc2nc(-c3cccnc3)cs2)cc1N,test_scaffolds
Nc1cc(Cc2nc(-c3cccnc3)cs2)ccc1OCCO,test_scaffolds
CC(C)NC(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
COc1ccc(Cc2nc(-c3ccccn3)cs2)cc1N,test_scaffolds
CCOc1ccc(Cc2nc(-c3ccccn3)cs2)cc1N,test_scaffolds
CC(C)Oc1ccc(Cc2nc(-c3ccccn3)cs2)cc1N,test_scaffolds
CCCOc1ccc(Cc2nc(-c3ccccn3)cs2)cc1N,test_scaffolds
C=CCOc1ccc(Cc2nc(-c3ccccn3)cs2)cc1N,test_scaffolds
Nc1cc(Cc2nc(-c3ccccn3)cs2)ccc1OCCO,test_scaffolds
CCOC(=O)C1=C(CN(C)Cc2cccc(F)c2)NC(=O)NC1,test_scaffolds
CCOC(=O)C1=C(CN(C)Cc2ccccc2F)NC(=O)NC1,test_scaffolds
CCOc1ccc(CCC(=O)NCC2CCCO2)cc1N,test_scaffolds
CC(C)Oc1ccc(CCC(=O)NCC2CCCO2)cc1N,test_scaffolds
NC(=O)Cc1csc(NC(=O)C(c2ccccc2)N2CCCC2)n1,test_scaffolds
COc1ccc(C)cc1C(C)NC(=O)c1ccc[nH]1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(C(=O)NCC(=O)OC)cc1,test_scaffolds
Nc1cc(CCC(=O)N2CCCC2)ccc1OCc1ccccc1,test_scaffolds
CC1(C)Oc2c(cccc2OCc2ccccc2)NC1=O,test_scaffolds
CC1Oc2c(cccc2OCc2ccccc2)NC1=O,test_scaffolds
O=C1COc2c(cccc2OCc2ccccc2)N1,test_scaffolds
CCC1Oc2c(cccc2OCc2ccccc2)NC1=O,test_scaffolds
CC(C)C1Oc2c(cccc2OCc2ccccc2)NC1=O,test_scaffolds
CCC1(CC)Oc2c(cc(CO)cc2OCc2ccccc2)NC1=O,test_scaffolds
CC1(C)Oc2c(cc(CO)cc2OCc2ccccc2)NC1=O,test_scaffolds
CC1Oc2c(cc(CO)cc2OCc2ccccc2)NC1=O,test_scaffolds
O=C1COc2c(cc(CO)cc2OCc2ccccc2)N1,test_scaffolds
CCC1Oc2c(cc(CO)cc2OCc2ccccc2)NC1=O,test_scaffolds
CC(C)C1Oc2c(cc(CO)cc2OCc2ccccc2)NC1=O,test_scaffolds
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CC#N,test_scaffolds
CCN(CC)C(=O)Cc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
CCCN(CCC)C(=O)Cc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
CCCCN(C)C(=O)Cc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
COCCNC(=O)Cc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
CCCCNC(=O)Cc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
CC(C)CNC(=O)Cc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
CCC(C)NC(=O)Cc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
CCCNC(=O)Cc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
CCN(CC)C(=O)Cc1nc(-c2cccc(N)c2)cs1,test_scaffolds
CCCN(CCC)C(=O)Cc1nc(-c2cccc(N)c2)cs1,test_scaffolds
CCCCN(C)C(=O)Cc1nc(-c2cccc(N)c2)cs1,test_scaffolds
COCCNC(=O)Cc1nc(-c2cccc(N)c2)cs1,test_scaffolds
CCCCNC(=O)Cc1nc(-c2cccc(N)c2)cs1,test_scaffolds
CC(C)CNC(=O)Cc1nc(-c2cccc(N)c2)cs1,test_scaffolds
CCC(C)NC(=O)Cc1nc(-c2cccc(N)c2)cs1,test_scaffolds
CCCNC(=O)Cc1nc(-c2cccc(N)c2)cs1,test_scaffolds
O=C(Cc1nc(CO)cs1)NCCc1ccccc1,test_scaffolds
OCc1csc(Cc2cccc3ccccc23)n1,test_scaffolds
COc1ccc(-c2cnc(CN3CCN(CC(F)F)CC3)o2)cc1,test_scaffolds
FC(F)CN1CCN(Cc2ccc(OC(F)F)cc2)CC1,test_scaffolds
CN(C)C(=O)c1cccc(CN2CCN(CC(F)F)CC2)c1,test_scaffolds
CC(C)Oc1ccccc1CN1CCN(CC(F)F)CC1,test_scaffolds
FC(F)CN1CCN(Cc2cccc(OCC(F)(F)F)c2)CC1,test_scaffolds
CC(c1cccc(Cl)c1)N1CCN(CC(F)F)CC1,test_scaffolds
Fc1ccc(CN2CCN(CC(F)F)CC2)cc1,test_scaffolds
Fc1ccccc1CN1CCN(CC(F)F)CC1,test_scaffolds
CC(C)Oc1cccc(CN2CCN(CC(F)F)CC2)c1,test_scaffolds
CC(C(=O)Nc1cc(Cl)ccc1F)N1CCN(CC(F)F)CC1,test_scaffolds
CSc1ccc(NC(=O)C(C)N2CCN(CC(F)F)CC2)cc1,test_scaffolds
Cc1cc(C)cc(NC(=O)C(C)N2CCN(CC(F)F)CC2)c1,test_scaffolds
CC(C(=O)Nc1cccc2ncccc12)N1CCN(CC(F)F)CC1,test_scaffolds
Cc1oc(NC(=O)C(C)N2CCN(CC(F)F)CC2)c(C#N)c1C,test_scaffolds
CSc1cccc(NC(=O)C(C)N2CCN(CC(F)F)CC2)c1,test_scaffolds
Cc1ccc(F)cc1NC(=O)C(C)N1CCN(CC(F)F)CC1,test_scaffolds
NC(=O)c1ccccc1NC(=O)CN1CCN(CC(F)F)CC1,test_scaffolds
Cc1ccccc1CN1CCN(CC(F)F)CC1,test_scaffolds
Cc1oc(NC(=O)CN2CCN(CC(F)F)CC2)c(C#N)c1C,test_scaffolds
NC(=O)C(c1ccccc1)N1CCN(CC(F)F)CC1,test_scaffolds
CC(C)c1cccc(NC(=O)CN2CCN(CC(F)F)CC2)c1,test_scaffolds
N#Cc1ccc(F)c(CN2CCN(CC(F)F)CC2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)C(C)N2CCN(CC(F)F)CC2)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)C(C)N1CCN(CC(F)F)CC1,test_scaffolds
COc1cc(NC(=O)CN2CCN(CC(F)F)CC2)cc(OC)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)CN1CCN(CC(F)F)CC1,test_scaffolds
CC(C(=O)Nc1ccccc1C#N)N1CCN(CC(F)F)CC1,test_scaffolds
NC(=O)c1ccc(CN2CCN(CC(F)F)CC2)cc1,test_scaffolds
Cc1ccc(C)c(NC(=O)C(C)N2CCN(CC(F)F)CC2)c1,test_scaffolds
CCOc1ccc(NC(=O)C(C)N2CCN(CC(F)F)CC2)cc1,test_scaffolds
COc1ccc(NC(=O)C(C)N2CCN(CC(F)F)CC2)cc1,test_scaffolds
CC(C)c1ccccc1NC(=O)C(C)N1CCN(CC(F)F)CC1,test_scaffolds
COc1ccc(C)cc1NC(=O)C(C)N1CCN(CC(F)F)CC1,test_scaffolds
CC(C(=O)Nc1ccc(F)cc1F)N1CCN(CC(F)F)CC1,test_scaffolds
CCOc1ccccc1NC(=O)C(C)N1CCN(CC(F)F)CC1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)C(C)N1CCN(CC(F)F)CC1,test_scaffolds
CCN(C(=O)C(C)N1CCN(CC(F)F)CC1)c1ccccc1,test_scaffolds
CC(=O)c1ccccc1NC(=O)C(C)N1CCN(CC(F)F)CC1,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(CC(F)F)CC1,test_scaffolds
CCN(C)C(C(=O)Nc1ccn(Cc2ccncc2)n1)c1ccccc1,test_scaffolds
Cc1cccc(CN2CCN(CC(F)F)CC2)c1,test_scaffolds
N#Cc1ccccc1CN1CCN(CC(F)F)CC1,test_scaffolds
O=C(CN1CCN(CC(F)F)CC1)Nc1ccc(OC(F)F)cc1,test_scaffolds
Cc1ccc(CN2CCN(CC(F)F)CC2)cc1,test_scaffolds
Fc1cccc(CN2CCN(CC(F)F)CC2)c1,test_scaffolds
FC(F)CN1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CN2CCN(CC(F)F)CC2)cc1,test_scaffolds
CC(=O)N1CCc2cc(C(=O)N3CC(=O)Nc4ccccc43)ccc21,test_scaffolds
COc1ccc(NC(=O)CN2CCN(CC(F)F)CC2)c(OC)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CN2CCN(CC(F)F)CC2)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)CN2CCN(CC(F)F)CC2)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)CN2CCN(CC(F)F)CC2)cc1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CN1CCN(CC(F)F)CC1,test_scaffolds
O=C(CN1CCN(CC(F)F)CC1)Nc1ccc(Cl)cc1,test_scaffolds
Cc1cc(C)cc(NC(=O)CN2CCN(CC(F)F)CC2)c1,test_scaffolds
CCc1cccc(CC)c1NC(=O)CN1CCN(CC(F)F)CC1,test_scaffolds
COc1ccccc1NC(=O)C(C)N1CCN(CC(F)F)CC1,test_scaffolds
O=C(CN1CCN(CC(F)F)CC1)NCc1cccs1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(CC(F)F)CC2)c(Cl)c1,test_scaffolds
O=C(CN1CCN(CC(F)F)CC1)Nc1ccc(F)cc1,test_scaffolds
CC(=O)c1ccccc1NC(=O)CN1CCN(CC(F)F)CC1,test_scaffolds
COc1ccc(NC(=O)CN2CCN(CC(F)F)CC2)cc1Cl,test_scaffolds
N#Cc1cccc(NC(=O)CN2CCN(CC(F)F)CC2)c1,test_scaffolds
COC(=O)c1cccc(NC(=O)CN2CCN(CC(F)F)CC2)c1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(CC(F)F)CC2)cc1C,test_scaffolds
Cc1cccc(C)c1NC(=O)CN1CCN(CC(F)F)CC1,test_scaffolds
COc1ccc(OC)c(NC(=O)CN2CCN(CC(F)F)CC2)c1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(CC(F)F)CC2)cc1Cl,test_scaffolds
O=C(CN1CCN(CC(F)F)CC1)Nc1ccc(F)c(F)c1,test_scaffolds
COc1ccc(NC(=O)CN2CCN(CC(F)F)CC2)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)CN2CCN(CC(F)F)CC2)c(Cl)c1,test_scaffolds
O=C(CN1CCN(CC(F)F)CC1)Nc1cc(Cl)ccc1F,test_scaffolds
Cc1ccc(C)c(CN2CCN(CC(F)F)CC2)c1,test_scaffolds
FC(F)CN1CCN(Cc2ccccc2Br)CC1,test_scaffolds
CC(C(=O)Nc1cccc(C#N)c1)N1CCN(CC(F)F)CC1,test_scaffolds
N#Cc1ccc(NC(=O)CN2CCN(CC(F)F)CC2)cc1Cl,test_scaffolds
CC(C(=O)Nc1ccc(C(N)=O)cc1)N1CCN(CC(F)F)CC1,test_scaffolds
CC(C(=O)Nc1ccc(Cl)cc1)N1CCN(CC(F)F)CC1,test_scaffolds
CSc1ccccc1NC(=O)C(C)N1CCN(CC(F)F)CC1,test_scaffolds
CN(C(=O)CN1CCN(CC(F)F)CC1)c1ccccc1,test_scaffolds
O=C(CN1CCN(CC(F)F)CC1)Nc1ccc(F)c(Cl)c1,test_scaffolds
CN1C(=O)C(C)(C)Oc2c(OCc3ccccc3)cc(CO)cc21,test_scaffolds
CCN1C(=O)C(C)Oc2c(OCc3ccccc3)cc(CO)cc21,test_scaffolds
CC1Oc2c(OCc3ccccc3)cc(CO)cc2N(C)C1=O,test_scaffolds
FC(F)CN1CCN(Cc2ccccc2C(F)(F)F)CC1,test_scaffolds
C=CCN1C(=O)COc2c(OCc3ccccc3)cc(CO)cc21,test_scaffolds
CCCN1C(=O)COc2c(OCc3ccccc3)cc(CO)cc21,test_scaffolds
CC(C)N1C(=O)COc2c(OCc3ccccc3)cc(CO)cc21,test_scaffolds
CCN1C(=O)COc2c(OCc3ccccc3)cc(CO)cc21,test_scaffolds
CN1C(=O)COc2c(OCc3ccccc3)cc(CO)cc21,test_scaffolds
O=C1COc2c(OCc3ccccc3)cc(CO)cc2N1CCO,test_scaffolds
C#CCN1C(=O)COc2c(OCc3ccccc3)cc(CO)cc21,test_scaffolds
CCC1Oc2c(OCc3ccccc3)cc(CO)cc2N(C)C1=O,test_scaffolds
CC(C(=O)Nc1cccc(Cl)c1)N1CCN(CC(F)F)CC1,test_scaffolds
CC(=O)c1cccc(NC(=O)C(C)N2CCN(CC(F)F)CC2)c1,test_scaffolds
N#Cc1ccc(CN2CCN(CC(F)F)CC2)cc1,test_scaffolds
FC(F)CN1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
FC(F)CN1CCN(Cc2ccc(Br)cc2)CC1,test_scaffolds
FC(F)CN1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
CC(C)N(C(=O)CN1CCN(CC(F)F)CC1)c1ccccc1,test_scaffolds
FC(F)CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
COc1ccc(C(C)=O)cc1NC(=O)NC1CCCCC1,test_scaffolds
CCCN(CCc1ccccn1)S(=O)(=O)c1cccs1,test_scaffolds
Cc1cnc2c(S(=O)(=O)NCCCOC3CCCC3)cccc2c1,test_scaffolds
Cn1cc(S(=O)(=O)N2CCCC2CC(C)(C)C)cn1,test_scaffolds
c1ccc(C2CNc3ccccc3N2Cc2cccnc2)cc1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC1CC(C)(C)C,test_scaffolds
CC(C)(C)CC1CCCN1S(=O)(=O)c1cccc(C#N)c1,test_scaffolds
CC(C)(C)CC1CCCN1S(=O)(=O)c1ccc(C#N)cc1,test_scaffolds
CC(C)(C)CC1CCCN1S(=O)(=O)c1ccccc1C#N,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)N2CCCC2CC(C)(C)C)c1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2CC(C)(C)C)cc1,test_scaffolds
O=C(CN1C(=O)CNc2ccccc21)NCc1ccccc1,test_scaffolds
O=C(CN1C(=O)CNc2ccccc21)N1CCCCC1,test_scaffolds
CC1CCN(C(=O)CN2C(=O)CNc3ccccc32)CC1,test_scaffolds
CC(NC(=O)CN1C(=O)CNc2ccccc21)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)CN1C(=O)CNc2ccccc21,test_scaffolds
CC1Nc2ccccc2N(CC(=O)NCc2ccccc2)C1=O,test_scaffolds
CC1Nc2ccccc2N(CC(=O)N2CCCCC2)C1=O,test_scaffolds
CC1CCN(C(=O)CN2C(=O)C(C)Nc3ccccc32)CC1,test_scaffolds
CC1Nc2ccccc2N(CC(=O)N(C)Cc2ccccc2)C1=O,test_scaffolds
CCNC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1,test_scaffolds
CCC1Nc2ccccc2N(CC(=O)N2CCCCC2)C1=O,test_scaffolds
CCC1Nc2ccccc2N(CC(=O)N2CCC(C)CC2)C1=O,test_scaffolds
CC1(C)Nc2ccccc2N(CC(=O)NCc2ccccc2)C1=O,test_scaffolds
CC1CCN(C(=O)CN2C(=O)C(C)(C)Nc3ccccc32)CC1,test_scaffolds
CC(C)C1Nc2ccccc2N(CC(=O)N2CCCCC2)C1=O,test_scaffolds
Cc1cc2c(cc1C)N(CC(=O)N1CCCCC1)C(=O)C(C)N2,test_scaffolds
Cc1cc2c(cc1C)N(CC(=O)NCc1ccccc1)C(=O)CN2,test_scaffolds
Cc1cc2c(cc1C)N(CC(=O)N1CCCCC1)C(=O)CN2,test_scaffolds
Cc1cc2c(cc1C)N(CC(=O)N1CCC(C)CC1)C(=O)CN2,test_scaffolds
Cn1cc(S(=O)(=O)Oc2cccc(CC(N)=O)c2)cn1,test_scaffolds
CC1Nc2cc(F)c(F)cc2N(CC(=O)N2CCCCC2)C1=O,test_scaffolds
O=C(CN1C(=O)CNc2cc(F)c(F)cc21)N1CCCCC1,test_scaffolds
CC1CCN(C(=O)CN2C(=O)CNc3cc(F)c(F)cc32)CC1,test_scaffolds
COCCOC(=O)c1c(C)nc2ccccc2c1C,test_scaffolds
Cc1cccc2nc(C(=O)N3CC=C(c4ccc(O)cc4)CC3)cn12,test_scaffolds
CCc1noc(CSc2nnc(N)n2C(C)C)n1,test_scaffolds
CCCOC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(C)OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCCOC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCOC(=O)C1=C(CN2CCCCCC2)NC(=O)NC1c1ccco1,test_scaffolds
CN(C)C(=O)C1CC(=O)c2cc(Cl)ccc2C1,test_scaffolds
CN(C)C(=O)C1CC(=O)c2cccc(Cl)c2C1,test_scaffolds
NC1CC(c2ccc(Br)cc2)OC1=O,test_scaffolds
O=C1CC(C(=O)N2CCCCC2)Cc2ccccc21,test_scaffolds
CCc1ccc2c(c1)C(=O)CC(C(=O)NC1CC1)C2,test_scaffolds
NC(=O)C(NC1CCN(CC(F)(F)F)C1)c1ccccc1,test_scaffolds
COc1ccc2c(c1)C(=O)CC(C(=O)NC1CC1)C2,test_scaffolds
COc1cccc2c1CC(C(=O)NC1CC1)CC2=O,test_scaffolds
COc1ccc2c(c1)CC(C(=O)NC1CC1)CC2=O,test_scaffolds
CC(C)c1ccc2c(c1)C(=O)CC(C(=O)N(C)C)C2,test_scaffolds
CNC(=O)C1CC(=O)c2cc(C(C)(C)C)ccc2C1,test_scaffolds
CNC(=O)C1CC(=O)c2cc(OC)cc(OC)c2C1,test_scaffolds
CNC(=O)C1CC(=O)c2ccc(OC)c(OC)c2C1,test_scaffolds
CNC(=O)C1CC(=O)c2c(OC)ccc(OC)c2C1,test_scaffolds
CNC(=O)C1CC(=O)c2cc(OC)c(OC)cc2C1,test_scaffolds
CNC(=O)C1CC(=O)c2c(cc(OC)cc2OC)C1,test_scaffolds
COc1ccc(C2CC(N)C(=O)O2)cc1C(C)(C)C,test_scaffolds
COc1ccc(C(C)(C)C)cc1C1CC(N)C(=O)O1,test_scaffolds
O=C1CC(C(=O)NC2CC2)Cc2ccc(Cl)cc21,test_scaffolds
O=C1CC(C(=O)NC2CC2)Cc2c(Cl)cccc21,test_scaffolds
CC(=O)c1cc2c(N)c(-c3nnc(C)o3)sc2nc1C,test_scaffolds
NC1CC(c2ccc(Oc3ccccc3)cc2)OC1=O,test_scaffolds
Cc1ccc2c(c1)C(=O)CC(C(=O)N1CCCCC1)C2,test_scaffolds
Cc1cccc2c1CC(C(=O)N1CCCCC1)CC2=O,test_scaffolds
CC(C)c1ccc2c(c1)C(=O)CC(C(=O)NC1CC1)C2,test_scaffolds
CCCC(=O)OCc1cc(=O)n2cc(C)ccc2n1,test_scaffolds
Cc1ccc2nc(COC(=O)CC(C)C)cc(=O)n2c1,test_scaffolds
CN(C)C(=O)C1CC(=O)c2cc(C(C)(C)C)ccc2C1,test_scaffolds
O=C1CC(C(=O)N2CCCCC2)Cc2ccc(F)cc21,test_scaffolds
O=C1CC(C(=O)N2CCCCC2)Cc2c(F)cccc21,test_scaffolds
O=C(OCC1CCCCO1)C1COc2ccccc2O1,test_scaffolds
COc1cc(OC)c2c(c1)C(=O)CC(C(=O)N(C)C)C2,test_scaffolds
COc1ccc2c(c1OC)CC(C(=O)N(C)C)CC2=O,test_scaffolds
COc1ccc(OC)c2c1CC(C(=O)N(C)C)CC2=O,test_scaffolds
COc1cc2c(cc1OC)C(=O)CC(C(=O)N(C)C)C2,test_scaffolds
COc1cc2c(c(OC)c1)C(=O)CC(C(=O)N(C)C)C2,test_scaffolds
O=C(OCC1CCCO1)c1ccc2c(c1)OCO2,test_scaffolds
CCc1ccc2c(c1)C(=O)CC(C(=O)N1CCCCC1)C2,test_scaffolds
CC(C)(C)c1ccc2c(c1)C(=O)CC(C(=O)NC1CC1)C2,test_scaffolds
COc1ccc(C2CC(N)C(=O)O2)cc1Br,test_scaffolds
COc1ccc(Br)cc1C1CC(N)C(=O)O1,test_scaffolds
COc1ccc2c(c1)C(=O)CC(C(=O)N1CCCCC1)C2,test_scaffolds
COc1cccc2c1CC(C(=O)N1CCCCC1)CC2=O,test_scaffolds
COc1ccc2c(c1)CC(C(=O)N1CCCCC1)CC2=O,test_scaffolds
Cc1ccn2ncc(C(=O)Nc3ccc(SC(F)F)cc3)c2n1,test_scaffolds
CCNC(=O)N1CCN(Cc2ccccc2OC)CC1,test_scaffolds
COc1cc(OC)c2c(c1)C(=O)CC(C(=O)NC1CC1)C2,test_scaffolds
COc1ccc2c(c1OC)CC(C(=O)NC1CC1)CC2=O,test_scaffolds
COc1ccc(OC)c2c1CC(C(=O)NC1CC1)CC2=O,test_scaffolds
COc1cc2c(cc1OC)C(=O)CC(C(=O)NC1CC1)C2,test_scaffolds
COc1cc2c(c(OC)c1)C(=O)CC(C(=O)NC1CC1)C2,test_scaffolds
O=C1CC(C(=O)N2CCCCC2)Cc2ccc(Cl)cc21,test_scaffolds
O=C1CC(C(=O)N2CCCCC2)Cc2c(Cl)cccc21,test_scaffolds
CNC(=O)C1CC(=O)c2c(cc(OC)c(OC)c2OC)C1,test_scaffolds
CNC(=O)C1CC(=O)c2c(c(OC)cc(OC)c2OC)C1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)OCC3CCCO3)cc2)n1,test_scaffolds
O=C(NCCCOC1CCCC1)Nc1ccncc1,test_scaffolds
O=C(NCCCOC1CCCC1)Nc1cccnc1,test_scaffolds
CC(C)(C)CC1CCCN1C(=O)Nc1ccccn1,test_scaffolds
CC(=O)NC(C)C(=O)OCc1cc(=O)n2cc(C)ccc2n1,test_scaffolds
CCOCC(=O)OCc1cc(=O)n2cc(C)ccc2n1,test_scaffolds
COc1cc2c(c(OC)c1OC)C(=O)CC(C(=O)N(C)C)C2,test_scaffolds
COc1cc(OC)c(OC)c2c1CC(C(=O)N(C)C)CC2=O,test_scaffolds
O=C(OCCCc1ccncc1)c1cc2ccccc2o1,test_scaffolds
O=C(OCCCc1cccnc1)c1cc2ccccc2o1,test_scaffolds
CN(CCc1ccccc1)C(=O)Cn1cc(C(N)=O)c2ccccc21,test_scaffolds
CCOC(=O)NC1CCN(C(=O)COc2ccccc2OC)CC1,test_scaffolds
Cn1cc(Cl)cc1C(=O)Nc1ccc(OCC(F)(F)F)nc1,test_scaffolds
CCCC1CCCN(C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1,test_scaffolds
O=C(Nc1ccccn1)N1CCN(CC(F)F)CC1,test_scaffolds
O=C(NCCOc1ccccc1)NC1CCN(CC(F)(F)F)C1,test_scaffolds
Cc1ccc(OCCNC(=O)NC2CCN(CC(F)(F)F)C2)cc1,test_scaffolds
O=C(NC1CCN(CC(F)(F)F)C1)NC1CCc2ccccc21,test_scaffolds
O=C(NCC1Cc2ccccc2O1)N1CCN(CC(F)F)CC1,test_scaffolds
Cc1nc2nc(SCc3noc(C(C)(C)C)n3)nn2c(C)c1C,test_scaffolds
O=C(CCc1ccco1)N(Cc1cccnc1)C1CC1,test_scaffolds
CC(=O)NCc1ccc(C(=O)NCc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
O=S(=O)(c1ccc(F)cc1Cl)N(Cc1ccncc1)C1CC1,test_scaffolds
Cc1ccsc1CN(C)C(=O)CCn1c(C)csc1=O,test_scaffolds
CCOC(=O)C1=C(CNC(C)c2cccc(F)c2)NC(=O)NC1,test_scaffolds
Cc1nc2ccc(C(=O)NCc3nc4ccccc4s3)cc2nc1C,test_scaffolds
O=C(NCCCn1nc2ccccn2c1=O)NCc1ccc(F)cc1,test_scaffolds
Cc1cc(Cl)ccc1S(=O)(=O)N(Cc1ccncc1)C1CC1,test_scaffolds
Cn1c(CNC(=O)Cc2cccc(F)c2)nc2ccccc21,test_scaffolds
Cn1c(CNC(=O)c2ccc3c(c2)OCCCO3)nc2ccccc21,test_scaffolds
CC(C)OC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1,test_scaffolds
COC(=O)C1Cc2ccccc2N1S(=O)(=O)c1cccc(C#N)c1,test_scaffolds
COC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1,test_scaffolds
Fc1ccccc1NCc1nc(-c2cccs2)no1,test_scaffolds
O=C(Cn1c(CO)nc2ccccc21)NCc1ccco1,test_scaffolds
Cc1ccc(C(=O)Cn2c(CO)nc3ccccc32)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Cn2c(CO)nc3ccccc32)cc1,test_scaffolds
CC(CNC(=O)C1COc2ccccc2O1)CN1CCCC1=O,test_scaffolds
O=C(Nc1ccn(Cc2ccccc2)n1)N(Cc1ccccn1)C1CC1,test_scaffolds
Cc1ccc(NC(=O)NCCc2cccc(O)c2)cc1,test_scaffolds
N#Cc1ccc(CN2CCN(C(=O)c3ccnc(F)c3)CC2)cc1,test_scaffolds
COc1ccc(NC(=O)NCCc2cccc(O)c2)cc1,test_scaffolds
O=C(c1cccc2ccccc12)N1CCCN(c2nccs2)CC1,test_scaffolds
O=C(Nc1ccccc1F)N1CCN(c2ncccc2Cl)CC1,test_scaffolds
COc1ccccc1CC(C)NCc1cc(C#N)n(C)c1C,test_scaffolds
C#CCOc1ccc(CCNC(=O)NC2CC2)cc1,test_scaffolds
Cc1cc(C)n(Cc2cccc(C(=O)NC3CCc4ccccc43)c2)n1,test_scaffolds
Oc1ccc2nc(C(Cl)(Cl)Cl)oc2c1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)NC1CCC(C)CC1,test_scaffolds
Oc1ccc2oc(C(Cl)(Cl)Cl)nc2c1,test_scaffolds
COc1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1,test_scaffolds
Cc1cc(=O)n2nc(NC3(C)CCCC3)sc2n1,test_scaffolds
Cc1cc(C(=O)NCCNC(=O)OC(C)(C)C)c2ccc(F)cc2n1,test_scaffolds
Nc1cccc(OCCc2nc(-c3ccco3)cs2)c1,test_scaffolds
Nc1ccccc1OCCc1nc(-c2ccco2)cs1,test_scaffolds
Nc1ccccc1OCCCc1nc(-c2cccnc2)cs1,test_scaffolds
Nc1cccc(OCCCc2nc(-c3cccnc3)cs2)c1,test_scaffolds
COC(=O)c1cccc(OCCSc2nncs2)c1,test_scaffolds
COc1cc(CNC(=O)c2nn(-c3ccccc3)cc2OC)ccn1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)Nc1nonc1C(=O)N1CCCC1,test_scaffolds
CCCC(=O)Nc1cccc(NC(=O)N(CC)CC2CCCO2)c1C,test_scaffolds
COc1ccc2cc(C(C)C(=O)Nc3c[nH]ccc3=O)ccc2c1,test_scaffolds
CC(=O)N(C)C1CCN(C(=O)COc2cc(C)ccc2C(C)C)CC1,test_scaffolds
Cc1cc(C(=O)N(C)CCc2ccncc2)c2ccc(F)cc2n1,test_scaffolds
CC(C)CN(C)c1ccc(C(=O)NC2CCOc3ccccc32)cc1,test_scaffolds
COc1ccccc1-c1cc(NC(=O)c2ccc(=O)n(C)n2)[nH]n1,test_scaffolds
O=C(c1ccccc1F)N1CCC(Nc2ccc3ccccc3n2)CC1,test_scaffolds
CC(C#N)CN1Cc2ccc(Br)cc2C1,test_scaffolds
N#CCCN1Cc2ccc(Br)cc2C1,test_scaffolds
CCN(CC)C(C(=O)NC1CCCC1)c1ccccc1,test_scaffolds
CC(c1nnc(-c2ccccc2)o1)N1CCN(CCO)CC1,test_scaffolds
Cc1nn(C(F)F)c(C)c1CC(=O)NCc1ccccc1,test_scaffolds
CC(OC(=O)c1cc(N)ccc1Cl)C(=O)NCc1ccco1,test_scaffolds
Cc1nc(COc2cc(Cl)cc(Cl)c2)no1,test_scaffolds
O=C(Nc1cc(Br)c[nH]c1=O)c1ccc2ccccc2c1,test_scaffolds
Cc1nnc(NC(=O)N2CCC(Nc3ccc(F)cc3)CC2)s1,test_scaffolds
Cc1ccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)cc1,test_scaffolds
CS(=O)(=O)N1CCCC(NC(=O)Nc2ccc(F)cc2F)C1,test_scaffolds
CCOC(=O)CCN(C(=O)Nc1ccc(C#N)cc1)C1CC1,test_scaffolds
COc1ccc(OC)c(C(=O)NC2CC(=O)N(c3ccccc3)C2)c1,test_scaffolds
COc1ccc(C(=O)CN2CCN(c3ncccn3)CC2)cc1N,test_scaffolds
CCc1cc(C(=O)NCCCCN2CCCCC2=O)sc1C,test_scaffolds
CCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
O=C(NCCCn1nc2ccccn2c1=O)NCCc1ccccc1,test_scaffolds
COC(=O)c1cc2ccc3c(c2oc1=O)CN(Cc1ccco1)CO3,test_scaffolds
CCn1cc2ccc(NC(=O)CCCc3cccs3)cc2n1,test_scaffolds
C=CCNC(=O)Nc1ccc(NC(=O)Nc2cnn(CC)c2)cc1,test_scaffolds
N#Cc1cccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)c1,test_scaffolds
CCCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CNC(=O)c1cccc(OCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)c1,test_scaffolds
CCCCC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(C)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
COc1ccc(-c2csc(-c3cccc(C(N)=O)c3)n2)cc1F,test_scaffolds
O=C(C1CC1)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1,test_scaffolds
COc1ccc(N(C)C(=O)c2cc(C)nc3ccccc23)cc1OC,test_scaffolds
CCC(CC)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC1CCCN(S(=O)(=O)c2ccc(C(=O)C3CC3)cc2)C1,test_scaffolds
CC1CCN(S(=O)(=O)c2ccc(C(=O)C3CC3)cc2)CC1,test_scaffolds
CC1CCCCN1S(=O)(=O)c1ccc(C(=O)C2CC2)cc1,test_scaffolds
O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)C1CC1,test_scaffolds
CCOc1ccc(C(=O)NCCn2cnc3ccccc32)cc1OC,test_scaffolds
COc1cccc(CN(CC2CCCO2)C(=O)NCC(F)(F)F)c1,test_scaffolds
O=C(c1ccc(SCC(=O)N2CCCC2)cc1)C1CC1,test_scaffolds
CN(C)C(=O)CC(NC(=O)NCc1ccccc1)c1ccccc1,test_scaffolds
Cc1noc(C)c1CSc1ccc(C(=O)C2CC2)cc1,test_scaffolds
CS(=O)(=O)N1CCCC(NC(=O)Nc2ccc(Cl)cc2)C1,test_scaffolds
CC(C)CC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCOC(=O)CCN(C(=O)Nc1ccc(F)cc1F)C1CC1,test_scaffolds
CCOC(=O)CCN(C(=O)Nc1ccccc1Cl)C1CC1,test_scaffolds
COc1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)c(C)c1,test_scaffolds
CC(=CC(=O)Oc1ccc(CC2COC(=O)N2)cc1)c1ccccc1,test_scaffolds
COC(=O)c1ccc(CSc2ccc(C(C)=O)cc2)o1,test_scaffolds
Cc1n[nH]cc1C1NC(=O)CN1Cc1ccc(-c2ccccc2)cc1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)CCCc2ccccc2)cc1,test_scaffolds
Cc1cc(NC(=O)Cc2c[nH]c3ccccc23)n(-c2ccccc2F)n1,test_scaffolds
Cc1cc(NC(=O)N2CCCC2CN2CC(C)OC(C)C2)no1,test_scaffolds
COc1ccccc1NC(=O)N1CCN(c2ncccc2Cl)CC1,test_scaffolds
CS(=O)(=O)N1CCCC(NC(=O)Nc2cccc(Cl)c2)C1,test_scaffolds
CC(=O)N1CCN(C(C)c2nnc(-c3cccc(Cl)c3)o2)CC1,test_scaffolds
COc1ccc2c(c1)CCc1c(C(=O)N3CCN(C)CC3)noc1-2,test_scaffolds
COC(=O)c1ccc(CN2CCc3ccccc3C2)c(N)c1,test_scaffolds
CCn1c(SCC(=O)Nc2c(C)n[nH]c2C)nnc1-c1ccco1,test_scaffolds
N#Cc1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1,test_scaffolds
CSc1ccc(C(C)NC(=O)CCc2ccccn2)cc1,test_scaffolds
CCn1c(Cc2ccccc2)nnc1SC(C)C#N,test_scaffolds
C=CCSc1nnc(Cc2ccccc2)n1CC,test_scaffolds
CCn1c(Cc2ccccc2)nnc1SCC#N,test_scaffolds
CCn1c(Cc2ccccc2)nnc1SC(C)C(=O)OC,test_scaffolds
O=C(NCc1noc(-c2ccccc2)n1)Nc1cccnc1,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(C(C)=O)CC1,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
CC(C)C(=O)NCCNC(=O)c1cnc2ccccn2c1=O,test_scaffolds
O=C(NC1CC1)C1CCCN(C(=O)CCOc2ccccc2)C1,test_scaffolds
O=C(Nc1ccc(-n2nccn2)cc1)NC1c2ccccc2CC1O,test_scaffolds
O=C(NCCc1c[nH]c2ccccc12)c1ccnc(-n2ccnc2)c1,test_scaffolds
CCCCn1nc(C(=O)Nc2cc(-c3cccs3)n[nH]2)ccc1=O,test_scaffolds
CC(c1nnc(-c2cccc(Cl)c2)o1)N1CCN(CCO)CC1,test_scaffolds
CCS(=O)(=O)N1CCCC(C(=O)NCc2ccccc2F)C1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)NCCCS(N)(=O)=O)cc2c1,test_scaffolds
CCNC(=O)c1ccc(CN2CCN(C(C)=O)CC2)c(N)c1,test_scaffolds
CC(=O)N1CCN(Cc2ccc(C(=O)N(C)C)cc2N)CC1,test_scaffolds
CN(C)C(=O)c1ccc(CN2CCc3ccccc3C2)c(N)c1,test_scaffolds
Cc1ccc(OCc2nc(-c3ccco3)no2)c2c1C(C)CC2=O,test_scaffolds
Cc1cc(NC(=O)N(C)Cc2c(C)noc2C)ccc1-n1cnnn1,test_scaffolds
Cc1cc(NC(=O)N(C)C2CCC(C)CC2)ccc1-n1cnnn1,test_scaffolds
CCS(=O)(=O)N1CCCC(C(=O)NC(C)c2ccccc2C)C1,test_scaffolds
Cc1cc(NC(=O)NC2CCC(O)CC2)ccc1-n1cnnn1,test_scaffolds
Cc1ccccc1OCCc1ncc(C#N)c(N)n1,test_scaffolds
Cc1cccc(OCCc2ncc(C#N)c(N)n2)c1,test_scaffolds
Cc1ccc(OCCc2ncc(C#N)c(N)n2)cc1,test_scaffolds
CCc1ccc(OCCc2ncc(C#N)c(N)n2)cc1,test_scaffolds
CC(C)c1ccc(OCCc2ncc(C#N)c(N)n2)cc1,test_scaffolds
CC(C)(C)c1ccc(OCCc2ncc(C#N)c(N)n2)cc1,test_scaffolds
CCc1cccc(OCCc2ncc(C#N)c(N)n2)c1,test_scaffolds
CC(C)c1cccc(OCCc2ncc(C#N)c(N)n2)c1,test_scaffolds
CCc1ccccc1OCCc1ncc(C#N)c(N)n1,test_scaffolds
CC(C)c1ccccc1OCCc1ncc(C#N)c(N)n1,test_scaffolds
Cc1cccc(OCCc2ncc(C#N)c(N)n2)c1C,test_scaffolds
Cc1ccc(OCCc2ncc(C#N)c(N)n2)c(C)c1,test_scaffolds
Cc1ccc(C)c(OCCc2ncc(C#N)c(N)n2)c1,test_scaffolds
Cc1cccc(C)c1OCCc1ncc(C#N)c(N)n1,test_scaffolds
Cc1ccc(OCCc2ncc(C#N)c(N)n2)cc1C,test_scaffolds
Cc1cc(C)cc(OCCc2ncc(C#N)c(N)n2)c1,test_scaffolds
N#Cc1cnc(CCOc2ccccc2F)nc1N,test_scaffolds
N#Cc1cnc(CCOc2ccc(F)cc2)nc1N,test_scaffolds
N#Cc1cnc(CCOc2ccccc2Cl)nc1N,test_scaffolds
N#Cc1cnc(CCOc2cccc(Cl)c2)nc1N,test_scaffolds
N#Cc1cnc(CCOc2ccc(Cl)cc2)nc1N,test_scaffolds
Cc1cc(Cl)ccc1OCCc1ncc(C#N)c(N)n1,test_scaffolds
Cc1cc(OCCc2ncc(C#N)c(N)n2)ccc1Cl,test_scaffolds
Cc1cc(OCCc2ncc(C#N)c(N)n2)cc(C)c1Cl,test_scaffolds
N#Cc1cnc(CCOc2ccc(Cl)cc2Cl)nc1N,test_scaffolds
COc1ccccc1OCCc1ncc(C#N)c(N)n1,test_scaffolds
COc1cccc(OCCc2ncc(C#N)c(N)n2)c1,test_scaffolds
COc1ccc(OCCc2ncc(C#N)c(N)n2)cc1,test_scaffolds
CCOC(=O)c1cnc(CCOc2ccccc2)nc1N,test_scaffolds
CCOC(=O)c1cnc(CCOc2ccccc2C)nc1N,test_scaffolds
CCOC(=O)c1cnc(CCOc2cccc(C)c2)nc1N,test_scaffolds
CCOC(=O)c1cnc(CCOc2ccc(C)cc2)nc1N,test_scaffolds
CCOC(=O)c1cnc(CCOc2ccccc2F)nc1N,test_scaffolds
CCOC(=O)c1cnc(CCOc2ccc(F)cc2)nc1N,test_scaffolds
CC(C)c1ccc(OCCc2ncc(N)cn2)cc1,test_scaffolds
CC(C)(C)c1ccc(OCCc2ncc(N)cn2)cc1,test_scaffolds
CC(C)c1cccc(OCCc2ncc(N)cn2)c1,test_scaffolds
CC(C)c1ccccc1OCCc1ncc(N)cn1,test_scaffolds
Nc1cnc(CCOc2ccccc2Br)nc1,test_scaffolds
Nc1cnc(CCOc2cccc(Br)c2)nc1,test_scaffolds
Nc1cnc(CCOc2ccc(Br)cc2)nc1,test_scaffolds
Cc1cc(Cl)ccc1OCCc1ncc(N)cn1,test_scaffolds
Cc1cc(OCCc2ncc(N)cn2)ccc1Cl,test_scaffolds
Cc1cc(OCCc2ncc(N)cn2)cc(C)c1Cl,test_scaffolds
Nc1cnc(CCOc2ccc(Cl)cc2Cl)nc1,test_scaffolds
Cc1cc(NC(=O)NC2CCCCC2C)ccc1-n1cnnn1,test_scaffolds
Cc1cc(NC(=O)N(C)CCc2ccccn2)ccc1-n1cnnn1,test_scaffolds
COC(=O)c1cc(S(N)(=O)=O)c2ncccc2c1,test_scaffolds
CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccnc(-n2ccnc2)c1,test_scaffolds
Cn1nccc1C(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,test_scaffolds
O=C(Nc1nc(-c2ccccc2)ns1)c1ccc2[nH]nnc2c1,test_scaffolds
N#Cc1ccc(NC(=O)Nc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
O=C(CNS(=O)(=O)c1cccc(Cl)c1)Nc1ccc(F)cc1,test_scaffolds
O=C(CNS(=O)(=O)c1c(F)cccc1F)Nc1ccc(F)cc1,test_scaffolds
O=C(CNS(=O)(=O)c1cccc(F)c1)Nc1ccc(F)cc1,test_scaffolds
N#Cc1cccc(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2)c1,test_scaffolds
Cc1ccccc1CN(Cc1cccnc1)C(=O)Nc1nccs1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2)cc1C,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1F)Nc1ccc(F)cc1,test_scaffolds
N#Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
COc1ccccc1NC(=O)NC1CCCN(S(C)(=O)=O)C1,test_scaffolds
CS(=O)(=O)N1CCCC(NC(=O)Nc2ccc(F)cc2)C1,test_scaffolds
CCN(CC1CCCO1)C(=O)NCc1ccco1,test_scaffolds
Cc1ccccc1C(=O)Nc1ccccc1Cn1ccnc1,test_scaffolds
Cc1ccc(C)c(C(=O)Nc2ccccc2Cn2ccnc2)c1,test_scaffolds
Cc1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(C)n1C(C)C,test_scaffolds
Cc1ccc(OC2CCN(C(=O)Nc3ncccc3C)CC2)cc1C,test_scaffolds
CC1CCN(C(=O)Nc2cccc(Cn3cccn3)c2)CC1,test_scaffolds
CC1CC(C)CN(C(=O)Nc2cccc(Cn3cccn3)c2)C1,test_scaffolds
O=S(=O)(c1cc(F)ccc1F)N(Cc1ccncc1)C1CC1,test_scaffolds
CN(Cc1cccnc1)C(=O)CNC(=O)c1cccs1,test_scaffolds
COCc1cccc(NC(=O)NC(C)c2ccc3c(c2)OCCO3)c1,test_scaffolds
COCc1cccc(NC(=O)N(Cc2ccccc2)C2CC2)c1,test_scaffolds
COCc1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
CCC(=O)N1CCCCC1C(=O)N1CCCC2CCCCC21,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)OCc1nnc(-c2ccccc2)o1,test_scaffolds
O=C(CCNC(=O)c1ccco1)OCc1cn2cc(Cl)ccc2n1,test_scaffolds
Cc1cccc(C(=O)N2CCCN(C(=O)C3CCCC3)CC2)c1,test_scaffolds
Cc1cccc(NC(=O)N2CCNC(=O)CC2c2ccccc2)c1C,test_scaffolds
O=C(c1ccnc(-n2ccnc2)c1)N1CCCC1Cc1ccccc1,test_scaffolds
CC(NC(=O)c1ccnc(-n2ccnc2)c1)c1ccc2c(c1)OCO2,test_scaffolds
O=C(Nc1nncs1)N1CCC(Nc2ccc(F)cc2)CC1,test_scaffolds
CN(Cc1ccncc1)C(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1,test_scaffolds
CC(C)CN(CCC#N)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
COCCOc1cc(NC(=O)N2CCCCCC2)ccc1OC,test_scaffolds
COCCOc1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
Cc1csc(CNC(=O)c2ccnc(-n3ccnc3)c2)n1,test_scaffolds
COCCOc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
O=C(Cn1nnc(-c2ccsc2)n1)NC1CCCC1,test_scaffolds
CCS(=O)(=O)N1CCCC(C(=O)NCc2cccc(C)c2)C1,test_scaffolds
CC(C)N(CC(N)=O)C(=O)c1ccc2ccccc2n1,test_scaffolds
O=C(NCCCN1CCOCC1)Nc1ccc2oc(C3CC3)nc2c1,test_scaffolds
O=C(Nc1cccc(OCC(F)(F)F)c1)NC1CCC(O)CC1,test_scaffolds
CCCOc1ccc(OCC(=O)N2CCC(C)CC2)cc1,test_scaffolds
CCc1cc2c(=O)n(Cc3nc4ccccc4nc3C)cnc2s1,test_scaffolds
O=C(Nc1cn[nH]c1)N1CCCN(C(=O)Nc2cn[nH]c2)CC1,test_scaffolds
O=C(Nc1ccccc1)Nc1cccc(NC(=O)NC2CC2)c1,test_scaffolds
COC(=O)c1ccc(CSc2ccc(F)cc2)o1,test_scaffolds
NC(=O)C1CCCN(C(=O)CCNC(=O)c2ccco2)C1,test_scaffolds
CC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCCC(C(N)=O)C1,test_scaffolds
Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCC(C(N)=O)C1,test_scaffolds
CCc1cc(OCC(=O)N2CCC(C(=O)OC)CC2)ccc1Cl,test_scaffolds
O=C(NCc1ccncc1)c1ccc2c(c1)CNCC2,test_scaffolds
Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)nc(N)n1,test_scaffolds
Cc1nn(C)c(C)c1C(C)NC(=O)Cc1cccc(C(F)(F)F)c1,test_scaffolds
CC(C)(C)n1ncc2c1CCCC2NC(=O)Nc1ccccn1,test_scaffolds
Cc1ccc(NC(=O)NCCNC(=O)C(C)C)c2cccnc12,test_scaffolds
CCCOCC(=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)c(Cl)c1,test_scaffolds
O=C(Nc1nc(C(F)(F)F)cs1)C1CCCC1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)NC1CCCC(C)C1,test_scaffolds
Cc1ccc(F)c(S(=O)(=O)N(Cc2ccncc2)C2CC2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1F,test_scaffolds
CCOC(=O)N1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
CCS(=O)(=O)N1CCCC(C(=O)NCc2cccc(F)c2)C1,test_scaffolds
O=C(NC1CC1)C1CCCCC1C(=O)N1CCc2ccccc21,test_scaffolds
CSc1nnnn1-c1cccc(NC(=O)NC(C)C2CCCO2)c1,test_scaffolds
NC(=O)C1CCN(C(=O)CCNC(=O)c2ccco2)CC1,test_scaffolds
Cc1c(C(C)NC(=O)c2ccnc(-n3ccnc3)c2)cnn1C,test_scaffolds
CSc1nnnn1-c1cccc(NC(=O)N2CCCC2)c1,test_scaffolds
CCOc1cc(CNC2CCCNC2=O)ccc1OC(F)F,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCC(C)(C)c3ccccc3)cc12,test_scaffolds
CS(=O)(=O)N1CCCC(NC(=O)Nc2ccccc2F)C1,test_scaffolds
Cc1cc(CN(C)C(=O)Nc2cccc(N3CCOC3=O)c2)no1,test_scaffolds
Cn1ccsc1=NC(=O)Cn1nnc(COc2ccccc2)n1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)c1ccnc(-n2ccnc2)c1,test_scaffolds
O=C1OCCN1c1cccc(NC(=O)N(Cc2ccco2)C2CC2)c1,test_scaffolds
C=CCN(Cc1ccccc1)C(=O)c1cccc(N2CCNC2=O)c1,test_scaffolds
CCCc1nc(C)c(C(=O)N2CCOc3ccccc32)s1,test_scaffolds
COC(=O)C(C)(C)NC(=O)c1ccc(SCc2cccnc2)cc1,test_scaffolds
N#Cc1c2n(c(=O)n(CC(O)c3ccc4c(c3)OCO4)c1=O)CCC2,test_scaffolds
O=C(NCc1ccccn1)Nc1cccc(N2CCOC2=O)c1,test_scaffolds
Cc1cnn(CCC(=O)Nc2ccc(-n3cnc4ccccc43)nc2)c1,test_scaffolds
Cc1ccc(CC(=O)N(CCC(C)C)C2CC2)cn1,test_scaffolds
Cc1nccc(C(=O)NCCCCOc2ccc(F)cc2)n1,test_scaffolds
O=C(Cc1ccccc1)NCC(=O)N1CCC(n2cccc2)CC1,test_scaffolds
CC(=O)NC(CC(=O)NCCc1ccccn1)c1ccccc1,test_scaffolds
CCn1c(=O)n(Cc2nnc(SC)s2)c2ccccc21,test_scaffolds
Cc1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1Cl,test_scaffolds
O=C1CCN(S(=O)(=O)c2sccc2Br)CCN1,test_scaffolds
CC(O)c1ccc2c(c1)C(NC(=O)c1ccccc1)CCO2,test_scaffolds
COC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
COc1nnc(CSc2ncnc3c2cnn3C)s1,test_scaffolds
CC1CCCCC1NC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl,test_scaffolds
COC(=O)c1cc(NC(=O)N2CCCCCC2)c(F)cc1F,test_scaffolds
CCOc1ccc(NC(=O)N(C)CC2CCCO2)c(C(F)(F)F)c1,test_scaffolds
O=C(CCNc1ncccn1)Nc1ccc(-n2cccn2)c(F)c1,test_scaffolds
COCCOc1ccc(NC(=O)N(C)Cc2cnc(C)s2)cn1,test_scaffolds
CCn1cnnc1CNC(=O)Nc1ccc(OC2CCCC2)cc1,test_scaffolds
CC(C)COc1ccc(NC(=O)C2CC2c2cnn(C)c2)cc1Cl,test_scaffolds
Cc1nnnn1-c1cccc(NC(=O)c2cc(F)cc3[nH]cnc23)c1,test_scaffolds
CN(C)c1ccc(NC(=O)NC2CCC(O)CC2)c(C(F)(F)F)c1,test_scaffolds
CC(c1ccccn1)N(C(=O)NCc1ccc2c(c1)OCO2)C1CC1,test_scaffolds
Cc1ccc(CC(=O)N(C2CCCCC2)C2CC2)cn1,test_scaffolds
Cc1ccc(C(=O)N(C2CCCCC2)C2CC2)c(=O)[nH]1,test_scaffolds
CCC(C(=O)NCCN1CCCS1(=O)=O)c1ccccc1,test_scaffolds
CC(=O)N1Cc2ccc(C(O)c3ccco3)cc2C1,test_scaffolds
Cc1ccc(C(NC(=O)NCCC(=O)N2CCCCC2)C2CC2)cc1,test_scaffolds
CC(=O)N1Cc2ccc(C(O)COc3ccccc3)cc2C1,test_scaffolds
O=S(=O)(NCC1CN2CCCC2CO1)c1cccc(Cl)c1F,test_scaffolds
CCCCC(O)c1ccc2c(c1)CN(C(=O)CC)C2,test_scaffolds
CCC(=O)N1Cc2ccc(C(O)CC(C)C)cc2C1,test_scaffolds
CCC(=O)N1Cc2ccc(C(O)C(C)(C)C)cc2C1,test_scaffolds
CCC(=O)N1Cc2ccc(C(O)c3ccco3)cc2C1,test_scaffolds
O=C(NCC(O)COc1cccc(C(F)(F)F)c1)c1cnccn1,test_scaffolds
O=C(NCC(O)COc1cccc(C(F)(F)F)c1)c1cccs1,test_scaffolds
O=C(Nc1cccc(-c2ccc(=O)[nH]n2)c1)C1CCCCC1,test_scaffolds
CC(C)C(=O)N1Cc2ccc(C(O)C(C)C)cc2C1,test_scaffolds
Cc1ncsc1C(=O)Nc1cccc(CSc2ccccn2)c1,test_scaffolds
CCCC(O)c1ccc2c(c1)CN(C(=O)C(C)C)C2,test_scaffolds
COCC(O)c1ccc2c(c1)CN(C(=O)C(C)C)C2,test_scaffolds
CCCCC(O)c1ccc2c(c1)CN(C(=O)C(C)C)C2,test_scaffolds
CC(C)CC(O)c1ccc2c(c1)CN(C(=O)C(C)C)C2,test_scaffolds
CC(C)C(=O)N1Cc2ccc(C(O)C(C)(C)C)cc2C1,test_scaffolds
CC(C)C(=O)N1Cc2ccc(C(O)c3ccco3)cc2C1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
CCCC(=O)N1Cc2ccc(C(O)C(C)C)cc2C1,test_scaffolds
CCCC(=O)N1Cc2ccc(C(O)CCC)cc2C1,test_scaffolds
CCCC(=O)N1Cc2ccc(C(O)COC)cc2C1,test_scaffolds
CCCCC(O)c1ccc2c(c1)CN(C(=O)CCC)C2,test_scaffolds
CCCC(=O)N1Cc2ccc(C(O)CC(C)C)cc2C1,test_scaffolds
CCCC(=O)N1Cc2ccc(C(O)C(C)(C)C)cc2C1,test_scaffolds
CCCC(=O)N1Cc2ccc(C(O)c3ccco3)cc2C1,test_scaffolds
COCC(=O)N1Cc2ccc(C(O)C(C)C)cc2C1,test_scaffolds
CCCC(O)c1ccc2c(c1)CN(C(=O)COC)C2,test_scaffolds
COCC(=O)N1Cc2ccc(C(O)COC)cc2C1,test_scaffolds
CCCCC(O)c1ccc2c(c1)CN(C(=O)COC)C2,test_scaffolds
COCC(=O)N1Cc2ccc(C(O)CC(C)C)cc2C1,test_scaffolds
COCC(=O)N1Cc2ccc(C(O)C(C)(C)C)cc2C1,test_scaffolds
COCC(=O)N1Cc2ccc(C(O)c3ccco3)cc2C1,test_scaffolds
CCC(O)c1ccc2c(c1)CN(S(C)(=O)=O)C2,test_scaffolds
CC(C)C(O)c1ccc2c(c1)CN(S(C)(=O)=O)C2,test_scaffolds
CCCC(O)c1ccc2c(c1)CN(S(C)(=O)=O)C2,test_scaffolds
COCC(O)c1ccc2c(c1)CN(S(C)(=O)=O)C2,test_scaffolds
CCCCC(O)c1ccc2c(c1)CN(S(C)(=O)=O)C2,test_scaffolds
CC(C)CC(O)c1ccc2c(c1)CN(S(C)(=O)=O)C2,test_scaffolds
CC(C)(C)C(O)c1ccc2c(c1)CN(S(C)(=O)=O)C2,test_scaffolds
CS(=O)(=O)N1Cc2ccc(C(O)c3ccco3)cc2C1,test_scaffolds
CCCCC(=O)N1Cc2ccc(C(O)CC)cc2C1,test_scaffolds
CCCCC(=O)N1Cc2ccc(C(O)C(C)C)cc2C1,test_scaffolds
CCCCC(=O)N1Cc2ccc(C(O)CCC)cc2C1,test_scaffolds
CCCCC(=O)N1Cc2ccc(C(O)COC)cc2C1,test_scaffolds
CCCCC(=O)N1Cc2ccc(C(O)CC(C)C)cc2C1,test_scaffolds
CCCCC(=O)N1Cc2ccc(C(O)C(C)(C)C)cc2C1,test_scaffolds
CCCCC(=O)N1Cc2ccc(C(O)c3ccco3)cc2C1,test_scaffolds
CCC(O)c1ccc2c(c1)CN(C(=O)CC(C)C)C2,test_scaffolds
CC(C)CC(=O)N1Cc2ccc(C(O)C(C)C)cc2C1,test_scaffolds
CCCC(O)c1ccc2c(c1)CN(C(=O)CC(C)C)C2,test_scaffolds
COCC(O)c1ccc2c(c1)CN(C(=O)CC(C)C)C2,test_scaffolds
CCCCC(O)c1ccc2c(c1)CN(C(=O)CC(C)C)C2,test_scaffolds
CC(C)CC(=O)N1Cc2ccc(C(O)CC(C)C)cc2C1,test_scaffolds
CC(C)CC(=O)N1Cc2ccc(C(O)C(C)(C)C)cc2C1,test_scaffolds
CC(C)CC(=O)N1Cc2ccc(C(O)c3ccco3)cc2C1,test_scaffolds
CCC(O)c1ccc2c(c1)CN(C(=O)C(C)(C)C)C2,test_scaffolds
CC(C)C(O)c1ccc2c(c1)CN(C(=O)C(C)(C)C)C2,test_scaffolds
CCCC(O)c1ccc2c(c1)CN(C(=O)C(C)(C)C)C2,test_scaffolds
COCC(O)c1ccc2c(c1)CN(C(=O)C(C)(C)C)C2,test_scaffolds
CCCCC(O)c1ccc2c(c1)CN(C(=O)C(C)(C)C)C2,test_scaffolds
CC(C)CC(O)c1ccc2c(c1)CN(C(=O)C(C)(C)C)C2,test_scaffolds
CC(C)(C)C(=O)N1Cc2ccc(C(O)C(C)(C)C)cc2C1,test_scaffolds
CC(C)(C)C(=O)N1Cc2ccc(C(O)c3ccco3)cc2C1,test_scaffolds
COCCOc1ccc(NC(=O)NCc2nc(C)cs2)cn1,test_scaffolds
CCC(CC)C(=O)N1Cc2ccc(C(C)O)cc2C1,test_scaffolds
CCC(CC)C(=O)N1Cc2ccc(C(O)CC)cc2C1,test_scaffolds
CCC(CC)C(=O)N1Cc2ccc(C(O)C(C)C)cc2C1,test_scaffolds
CCCC(O)c1ccc2c(c1)CN(C(=O)C(CC)CC)C2,test_scaffolds
CCC(CC)C(=O)N1Cc2ccc(C(O)COC)cc2C1,test_scaffolds
CC(=O)c1cccc(OCC(=O)N2CCC(C(=O)N(C)C)CC2)c1,test_scaffolds
COc1cc(C)ccc1OCC(=O)N1CCC(C(=O)N(C)C)CC1,test_scaffolds
N#Cc1cccc(NC(=O)NC(Cc2ccccc2)C(N)=O)c1,test_scaffolds
CN(CCCOc1ccc(S(C)(=O)=O)cc1)c1ncccc1C#N,test_scaffolds
CC(O)c1ccc2c(c1)CN(C(=O)C1CCCCC1)C2,test_scaffolds
CCC(O)c1ccc2c(c1)CN(C(=O)C1CCCCC1)C2,test_scaffolds
CC(C)C(O)c1ccc2c(c1)CN(C(=O)C1CCCCC1)C2,test_scaffolds
COCC(O)c1ccc2c(c1)CN(C(=O)C1CCCCC1)C2,test_scaffolds
Cc1ccc(-c2ccc(C#N)s2)cc1NCC(=O)N(C)C,test_scaffolds
CCS(=O)(=O)N1Cc2ccc(C(C)O)cc2C1,test_scaffolds
CCC(O)c1ccc2c(c1)CN(S(=O)(=O)CC)C2,test_scaffolds
CCS(=O)(=O)N1Cc2ccc(C(O)C(C)C)cc2C1,test_scaffolds
CCOC(=O)CCN(C(=O)Nc1ccc(C)cc1)C1CC1,test_scaffolds
CCCC(O)c1ccc2c(c1)CN(S(=O)(=O)CC)C2,test_scaffolds
CCS(=O)(=O)N1Cc2ccc(C(O)COC)cc2C1,test_scaffolds
CCCCC(O)c1ccc2c(c1)CN(S(=O)(=O)CC)C2,test_scaffolds
CCS(=O)(=O)N1Cc2ccc(C(O)CC(C)C)cc2C1,test_scaffolds
CCS(=O)(=O)N1Cc2ccc(C(O)C(C)(C)C)cc2C1,test_scaffolds
CCS(=O)(=O)N1Cc2ccc(C(O)c3ccco3)cc2C1,test_scaffolds
CCCCS(=O)(=O)N1Cc2ccc(C(C)O)cc2C1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)c2ccc(=O)n(C)n2)CC1,test_scaffolds
CCCCS(=O)(=O)N1Cc2ccc(C(O)CC)cc2C1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)c2cc3cc4c(cc3o2)OCO4)c1C,test_scaffolds
COc1ccc(OC)c(C(C)NC(=O)C(C)c2c(C)nn(C)c2C)c1,test_scaffolds
CCOC(=O)N1CCN(C(C)C(=O)Nc2ccc(C(C)=O)cc2)CC1,test_scaffolds
COC(=O)c1ccc(Nc2ccc(Oc3cnccn3)cc2)nn1,test_scaffolds
Cc1csc(NC(=O)c2[nH]c3c(c2C)C(=O)CC(C)(C)C3)n1,test_scaffolds
O=C1CCC(C(=O)N2CCCC2c2cccs2)N1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCCO2)N1CCCC(C(F)(F)F)C1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)c2cc3ccc(C)cc3nc2C)c1,test_scaffolds
CCn1c(=O)n(CC(O)c2ccc3c(c2)OCCO3)c2ccccc21,test_scaffolds
N#CC1(NC(=O)Cn2c(-c3ccccn3)noc2=O)CCCCCC1,test_scaffolds
CCc1cccc(NC(=O)CNS(=O)(=O)c2ccc(C#N)cc2)c1,test_scaffolds
COC(=O)N1CCN(Cc2noc(-c3cccs3)n2)CC1,test_scaffolds
CCc1cccc(NC(=O)CNS(=O)(=O)c2cccc(C#N)c2)c1,test_scaffolds
CCc1cccc(NC(=O)CNS(=O)(=O)c2ccc(F)cc2)c1,test_scaffolds
COc1cccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
CC(C)CCc1noc(Cn2nnn(-c3cccs3)c2=O)n1,test_scaffolds
OCCSc1nnnn1CCc1cccs1,test_scaffolds
CCOC(=O)C1=C(CN(C)Cc2ccccc2F)NC(=O)NC1C,test_scaffolds
Cc1sc2[nH]c(CCC(=O)NC3CCCC(C)C3)nc(=O)c2c1C,test_scaffolds
NC(=O)CCOc1ccccc1NC(=O)c1cc2ccccc2s1,test_scaffolds
O=C(NC1CCCCNC1=O)c1ccc(N2CCOCC2)cc1,test_scaffolds
O=C(Nc1c[nH]ccc1=O)c1ccc(Oc2cccnc2)cc1,test_scaffolds
CCOC(=O)CN(C)C(=O)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CCC(=O)NCC(=O)N=c1[nH]c2ccccc2n1C1CCCCC1,test_scaffolds
COc1ccccc1C(=O)Nc1cccc(C(=O)Nc2cnccn2)c1,test_scaffolds
Cc1ccc(F)cc1S(=O)(=O)N(Cc1ccncc1)C1CC1,test_scaffolds
O=C(NC1CCN(C(=O)CCCOc2cccc(F)c2)CC1)C1CC1,test_scaffolds
Cc1cc(C(=O)NC2CCCCNC2=O)c(C)o1,test_scaffolds
Cc1ccc(C(C)NC(=O)C2Cc3ccccc3S2)o1,test_scaffolds
CCCn1nc(C(=O)Nc2cc(-c3cccs3)n[nH]2)ccc1=O,test_scaffolds
CCN(Cc1cccc(NC(=O)NC2CCC(O)CC2)c1)C(C)=O,test_scaffolds
O=C(CNC(=O)c1cc(-c2cccc(F)c2)no1)NC1CCCCC1,test_scaffolds
CCN(Cc1ccccc1NC(=O)NC1CCC(O)CC1)C(C)=O,test_scaffolds
COCCN1C(=O)C(n2cnnn2)C1c1ccc(Cl)cc1,test_scaffolds
CCOC(=O)CCN(C(=O)Nc1ccc(Cl)cc1)C1CC1,test_scaffolds
CCN(CC(=O)NC(C)C)C(=O)c1ccc2ncccc2c1,test_scaffolds
CC(C)CCN(C(=O)Nc1ccc(F)c(C(N)=O)c1)C1CC1,test_scaffolds
COc1ccc(C)cc1CCNC(=O)Nc1ccc(F)c(C(N)=O)c1,test_scaffolds
NC(=O)c1cc(NC(=O)N(Cc2ccccc2)C2CC2)ccc1F,test_scaffolds
NC(=O)c1cc(NC(=O)N(Cc2ccc(F)cc2)C2CC2)ccc1F,test_scaffolds
CC(C)(C)c1cnc(Cn2nnc3ccccc3c2=O)o1,test_scaffolds
CCOC(=O)C1CCCCN1C(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
COc1ccccc1CNC(=O)C(C)c1c(C)nn(C)c1C,test_scaffolds
O=C(OCc1ccc(OC(F)F)cc1)c1cccc(-n2cnnn2)c1,test_scaffolds
O=S(=O)(NCc1cc2ccccc2[nH]1)c1ccc2c(c1)OCCO2,test_scaffolds
NC(=O)COc1ccc(NC(=O)N(Cc2ccccc2)C2CC2)cc1,test_scaffolds
COc1ccc(CNC(=O)C(C)NCc2ccccc2)cc1,test_scaffolds
CCc1cc2c(N3CCCC3CO)ncnc2s1,test_scaffolds
CN(CCc1ccncc1)c1ncnc2c1oc1ccccc12,test_scaffolds
CCNC(=O)CNC(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
COC(=O)C(CNC(=O)c1ccc(F)cc1)Cc1ccc(F)cc1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)NCCn2cnc3ccccc32)cc1,test_scaffolds
O=C(NCCCn1nc2ccccn2c1=O)NCc1ccccc1,test_scaffolds
C#CCNC(=O)CCNC(=O)c1cc2ccc(F)cc2nc1C,test_scaffolds
CCN(CC)C(=O)CNC(=O)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
NC(=O)c1ccc(S(=O)(=O)N2CCC(n3cncn3)CC2)cc1,test_scaffolds
CC(CN1CCOC1=O)NC(=O)c1ccccc1Oc1ccccc1,test_scaffolds
Cn1cnc(-c2ccccc2)c1NC(=O)CCNC(=O)c1ccoc1,test_scaffolds
Cc1cnn(CC2CC2)c1NC(=O)CCc1ccc(F)cc1,test_scaffolds
Cc1ncsc1C(=O)N(C)CCc1ccncc1,test_scaffolds
Cc1cc(C)c(-c2cc(NC(=O)c3ccc(=O)n(C)n3)[nH]n2)cc1C,test_scaffolds
CCCc1ccc(-c2cc(NC(=O)c3ccc(=O)n(C)n3)[nH]n2)cc1,test_scaffolds
O=C(CCOCc1ccccc1)NCc1cn2cc(Cl)ccc2n1,test_scaffolds
CNC(=O)CN1CCN(C(=O)CCCc2ccc(Cl)cc2)CC1,test_scaffolds
COCCS(=O)(=O)c1nc(-c2ccc(C)cc2)cs1,test_scaffolds
FC(F)(F)c1ccnc(N2CCCN(c3nccs3)CC2)n1,test_scaffolds
CNc1nc(SCc2nnc(C3CC3)o2)nc2ccccc12,test_scaffolds
CN(CCCOc1ccc(S(C)(=O)=O)cc1)c1ccc(C#N)cn1,test_scaffolds
CCn1c(SCc2nnc(C3CC3)o2)nc2scc(C)c2c1=O,test_scaffolds
CCOc1ccc(-c2nnc(SC(C)c3nnc(C)o3)o2)cc1,test_scaffolds
CCN(c1ccc(-c2csc(COC)n2)cc1)S(C)(=O)=O,test_scaffolds
COc1cccc2c1N(Cc1nnc(Cc3ccccc3)o1)CCC2,test_scaffolds
Fc1ccc(-c2noc(CN3CCN(c4ncccn4)CC3)n2)cc1,test_scaffolds
C=CCn1c(SCc2nnc(C3CC3)o2)nc2ccsc2c1=O,test_scaffolds
CCc1cc2c(=O)n(Cc3nc(CCC(C)C)no3)cnc2s1,test_scaffolds
FC(F)(F)c1ccn(-c2ccc(CNc3ncccn3)cc2)n1,test_scaffolds
CCSc1nnc(NC(=O)Cn2ccccc2=O)s1,test_scaffolds
COCc1nc(-c2ccc(CCNS(C)(=O)=O)cc2)cs1,test_scaffolds
COCCCc1nc(-c2ccc(NC(=O)C(C)C)cc2)cs1,test_scaffolds
N#CCSc1nccn1-c1cccc(C(=O)Nc2ccccc2)c1,test_scaffolds
COc1ccc(CCNC(=O)Cn2cccc(C#N)c2=O)cc1,test_scaffolds
CS(=O)(=O)c1cccc(OCCOc2ccccc2)c1,test_scaffolds
CN1CC(NS(=O)(=O)c2ccc3c(c2)CCCC3)CC1=O,test_scaffolds
COCCn1cc(NC(=O)N2CCC(n3c(C)ccc3C)CC2)cn1,test_scaffolds
CC(c1ccc(S(N)(=O)=O)cc1)N(C)CCc1cccs1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)c2occc2-c2ccccc2)n1,test_scaffolds
Cn1ccnc1SCC(O)COc1ccc2ccccc2c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)N(CCC(C)C)C2CC2)cc1,test_scaffolds
CCCCNC(=O)NCCNc1ccc2ccccc2n1,test_scaffolds
O=C1CN(Cc2csc(-c3cccs3)n2)CCN1,test_scaffolds
Cc1cc(C)c(NC(=O)c2ccc(C)s2)c(C)n1,test_scaffolds
O=C(CNCc1ccc(F)cc1)NC1CCCc2ccccc21,test_scaffolds
C=CCn1cnnc1SCc1nnnn1-c1c(C)cccc1C,test_scaffolds
CCn1cnnc1SCc1nnnn1-c1c(C)cccc1C,test_scaffolds
CSc1sc(NC(=O)c2ccc3c(c2)CCC3)nc1C,test_scaffolds
CC(Sc1nnnn1C)C(=O)NCc1ccccc1,test_scaffolds
Cc1cccnc1NC(=O)NC1(c2ccc(F)cc2)CCC1,test_scaffolds
CCOc1cc2c(cc1NC(=O)c1scnc1C)OC(C)C2,test_scaffolds
COc1ccc(NC(=O)C2CC2c2cnn(C)c2)cc1OC,test_scaffolds
CC(C)C(NC(=O)c1ccncc1)C(=O)NCc1cccs1,test_scaffolds
CCOC(=O)C1=C(CN(C)Cc2ccccc2)NC(=O)NC1,test_scaffolds
CSc1cccc(NC(=O)N(CCO)C2CC2)c1,test_scaffolds
COc1ccc(NC(=O)N(C)CC2CCCO2)cc1Cl,test_scaffolds
CCOc1ccc(C(=O)NCC(=O)Nc2cc(C3CC3)n[nH]2)cc1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCc3ccccc3COC(C)C)cc12,test_scaffolds
O=c1[nH]ncc(NCCc2cc(Cl)c3c(c2)OCCO3)c1Cl,test_scaffolds
CC(OC(=O)c1ccc2nncn2c1)C(=O)c1ccc(Cl)cc1,test_scaffolds
CC(COc1cccc(F)c1)NC(=O)c1ccc(-n2cnnn2)cc1,test_scaffolds
N#Cc1ccc(S(=O)(=O)N2CCCC2)cc1Cl,test_scaffolds
O=C(NCC(O)c1ccccc1)Nc1ccccc1C(F)(F)F,test_scaffolds
c1ccc(CC2CCCN2Cc2nnc(C3CC3)o2)cc1,test_scaffolds
O=C(c1ccccc1)N1CCCN(C(=O)C2CCCC2)CC1,test_scaffolds
Cc1occc1C(=O)NCC(O)COc1cccc(Cl)c1Cl,test_scaffolds
CN1CC(NC(=O)NCCc2ccccc2)CC1=O,test_scaffolds
NC(=O)C(Cc1ccccc1)NC(=O)NCCc1ccccc1,test_scaffolds
Cc1cc(C)n(C(C)C(=O)NCC2CCN(c3ccccc3)C2)n1,test_scaffolds
O=C1COc2cc(C(=O)NCCN3CCc4ccccc43)ccc2N1,test_scaffolds
Cc1cnc(C(=O)N(Cc2ccccn2)c2ccc(F)cc2F)cn1,test_scaffolds
Cc1cc(NCc2ccnc(C)n2)nc(-c2cccnc2)n1,test_scaffolds
Cc1nc(CCNC(=O)NCCc2ccc(F)cc2)cs1,test_scaffolds
Cc1cc(NC(=O)CNC(=O)C2CC2)n(-c2cccc(Cl)c2)n1,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccccc3Br)cnc21,test_scaffolds
COc1ccc(C(NC(=O)C(C)c2c(C)nn(C)c2C)C(C)C)cc1,test_scaffolds
COC(=O)C1CN(C(=O)CCc2ccccc2F)c2ccccc2O1,test_scaffolds
COc1ncccc1NC(=O)NC1CCCNC1=O,test_scaffolds
O=C(CC1CCCCC1)Nc1cnn(CC(=O)NC2CC2)c1,test_scaffolds
C=CCNC(=O)NCCNc1ccc2ccccc2n1,test_scaffolds
Cc1cc(C(=O)NCC(O)COc2cccc(Cl)c2Cl)on1,test_scaffolds
COc1ccc(-c2noc(CCC(=O)Nc3nonc3C)n2)cc1,test_scaffolds
Cc1c(C(=O)Nc2ccccc2CC(N)=O)sc2ccccc12,test_scaffolds
Cc1cc(C(=O)NCc2cccc(NC(=O)N3CCCC3)c2)c(C)o1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)CN2CCC(C(N)=O)CC2)c1C,test_scaffolds
Cc1nc2ccccc2n1CC(=O)N(CCC#N)Cc1ccco1,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)OCc3ccccc3F)cc21,test_scaffolds
COc1cc(CNC(=O)NCc2nccs2)ccc1O,test_scaffolds
CC(=O)NC1CCCN(C(=O)CCC(=O)c2cccs2)C1,test_scaffolds
CCOC(=O)N1CCN(C(C)C(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
COC(=O)c1c(C)cccc1S(=O)(=O)N(Cc1ccco1)C1CC1,test_scaffolds
O=C(OCC#Cc1ccccc1)c1ccc(-n2cnnn2)cc1,test_scaffolds
Cn1c(-c2ccccc2)nnc1C(C#N)C(=O)CCc1ccccc1F,test_scaffolds
Cn1c(Cc2ccccc2)nnc1SCCC(N)=O,test_scaffolds
Cc1ccc(-c2csc(SCCC(N)=O)n2)cc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2cc(C)ccc2C(N)=O)c1C,test_scaffolds
Cc1sc2nc(NCCNc3cnccn3)n(C)c(=O)c2c1C,test_scaffolds
N#Cc1ccc(NCc2cccc(C(=O)N3CCOCC3)c2)nc1,test_scaffolds
O=C(NCc1ccccc1)N(Cc1ccncc1)Cc1cccnc1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCCO2)N(Cc1ccccn1)C1CC1,test_scaffolds
CCc1cc(NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)[nH]n1,test_scaffolds
O=C(NCCCNC(=O)c1cccc(O)c1)Nc1ccc(Cl)cc1,test_scaffolds
N#Cc1cccnc1NCc1cccc(C(=O)N2CCOCC2)c1,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)NCC(O)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(C)cc1CCNC(=O)Nc1ccccc1CC(N)=O,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)N(Cc1ccccc1)C1CC1,test_scaffolds
NS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)cs2)cc1,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)N(Cc1ccc(F)cc1)C1CC1,test_scaffolds
CCc1c(C(=O)CN2CCCC(NC(C)=O)C2)[nH]c(C)c1C(C)=O,test_scaffolds
O=C(CCNc1ncccn1)NCCN1CCc2ccccc21,test_scaffolds
Cc1ccc(C(=O)OCc2nccs2)cc1NC(=O)c1ccco1,test_scaffolds
CCc1cc(NC(=O)c2cc(C)nc3onc(C)c23)[nH]n1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)N2CCCC2c2ccccc2)s1,test_scaffolds
COCCOc1ccc(CNc2nc3sccc3c(=O)n2C)cn1,test_scaffolds
CC(C)(C)c1cc(NC(=O)C2CCCN(c3ncccn3)C2)[nH]n1,test_scaffolds
CN(C)C(=O)c1cccc(CSc2nnnn2-c2ccccc2)c1,test_scaffolds
Cc1cc(C(=O)NCC(O)COc2cccc(C(F)(F)F)c2)on1,test_scaffolds
COCCN(C(C)C1CC1)S(=O)(=O)c1ccc(C#N)c(Cl)c1,test_scaffolds
N#CC(C(=O)Cc1ccccc1)c1ncc(C(F)(F)F)cc1Cl,test_scaffolds
CC(C)CC(C)(C#N)NC(=O)CSc1nnnn1C1CCCC1,test_scaffolds
COC(=O)CCOc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1cccc(NC(=O)CCNC(=O)CCC2CCCC2)n1,test_scaffolds
Cc1noc(-c2ccccc2NC(=O)c2cnc(C(C)(C)C)s2)n1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)NC(C)C(=O)N2CCCC2)cc1,test_scaffolds
O=C(NCc1ccc(-n2cncn2)nc1)c1cccc(-n2cnnn2)c1,test_scaffolds
COCCC(C)NC(=O)c1cc(C)nc2cc(F)ccc12,test_scaffolds
Fc1cccc(Oc2ccc(CNc3ncnc4[nH]cnc34)cn2)c1,test_scaffolds
Cc1ccc(C(=O)CNC(=O)NCc2cccs2)s1,test_scaffolds
CCN(c1ccc(C(=O)NCCc2cnn(C)c2)cc1)C(C)C,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
CC(NCC(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)c(F)c1,test_scaffolds
Cc1cc(NC(=O)NC(Cc2ccccc2)C(=O)N2CCCC2)no1,test_scaffolds
Cc1oc(-c2ccccc2)nc1CC(=O)N(CCC#N)Cc1ccco1,test_scaffolds
Cc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)NC2CC2)cc1,test_scaffolds
COCCNC(=O)Nc1ccc(F)c(NC(=O)C2CCCCC2)c1,test_scaffolds
O=C(NCCc1cc(F)cc(F)c1)c1sccc1-n1cnnn1,test_scaffolds
CS(=O)(=O)c1nc(C(=O)OCc2cccc(F)c2)c2ccccn12,test_scaffolds
CS(=O)(=O)c1nc(C(=O)OCc2ccccc2F)c2ccccn12,test_scaffolds
CC(NS(=O)(=O)c1ccc(F)cc1F)C(=O)N1CCCC1,test_scaffolds
CCCCn1nccc1NC(=O)C1Cc2ccccc2S1,test_scaffolds
O=C(CC1CCCC1)NCc1ccc(Cn2ccccc2=O)cc1,test_scaffolds
Cc1noc(C)c1CN(C)CC(=O)c1c(C)[nH]c2ccccc12,test_scaffolds
CCN1CC(CN(C)C(=O)Cc2c(C)noc2C)Oc2ccccc21,test_scaffolds
Cn1c(-c2ccccc2)nnc1C(C#N)C(=O)c1ccoc1,test_scaffolds
COc1ccc2c(c1)CN(C(=O)Cn1cnc3ccccc3c1=O)CC2,test_scaffolds
CC(C)n1ncc2cc(C(=O)Nc3ccc4oc(=O)ccc4c3)cnc21,test_scaffolds
COc1ccc(C)cc1C(=O)CSc1nnnn1CC1CCCO1,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccc(SC(F)F)cc3)cnc21,test_scaffolds
O=C(NCCc1ccn(-c2ccccc2)n1)c1ccc2c(c1)OCO2,test_scaffolds
CC(NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)N1CCCC1,test_scaffolds
CC(NS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCCC1,test_scaffolds
CC(Nc1ncnc2sccc12)C(=O)N1CCOCC1,test_scaffolds
C#CCN(Cc1ccc(F)cc1)C(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
CCS(=O)(=O)c1ccc(C(=O)N2CCCc3cccc(C)c32)cc1,test_scaffolds
N#Cc1cccc(C(=O)NCCn2cnc3ccccc32)c1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3nc(C)cn3c2)c2ccccc2n1,test_scaffolds
NC(=O)c1ccc(Cl)cc1OCc1cc(=O)n2ccsc2n1,test_scaffolds
O=C(Cn1cccc(C(F)(F)F)c1=O)NCCc1cccc(O)c1,test_scaffolds
Cc1cccc(CCNC(=O)Cn2cccc(C(F)(F)F)c2=O)c1,test_scaffolds
CN(C)c1cccc(C(=O)NCCn2cnc3ccccc32)c1,test_scaffolds
CCOC(=O)CN(C(C)C)S(=O)(=O)c1cccc2ncccc12,test_scaffolds
CC(=O)Nc1cccc(-n2nnnc2SC2CCCC2)c1,test_scaffolds
Cc1noc(C)c1NC(=O)c1cc(Cl)ccc1F,test_scaffolds
CNC(=O)c1ccc(OCc2coc(-c3ccc(F)cc3)n2)cc1,test_scaffolds
O=C(Nc1ccn(CCc2ccncc2)n1)c1ccc(Cl)cc1F,test_scaffolds
Cc1ccc(NC(=O)NC(C)C(=O)N2CCCC2)cc1,test_scaffolds
Cc1cc(C(=O)NCCC(=O)N(C)C)c2ccccc2n1,test_scaffolds
Cc1csc2nc(COc3cc(Cl)ccc3C(N)=O)cc(=O)n12,test_scaffolds
O=C(CCc1ccccc1Cl)Nc1cccnc1-n1cncn1,test_scaffolds
CCc1nnsc1C(=O)NCCN1CCc2ccccc21,test_scaffolds
COC(=O)CN(Cc1ccccc1)C(=O)Cc1ccccc1F,test_scaffolds
Cc1ccc(-c2nnc(SCCCN3CCCC3=O)n2C)cc1,test_scaffolds
COCCN(CC(N)=O)S(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
CC(C)(C)NC(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
Cc1oc(-c2ccccc2)nc1CC(=O)N1CCOCC1(C)C,test_scaffolds
CNC(=O)c1ccc(C)c(NC(=O)NCC2CCCO2)c1,test_scaffolds
CC(NC(=O)Cn1c(-c2ccccc2)noc1=O)C1CC1,test_scaffolds
COc1ccc(C(=O)NCCC(=O)Nc2cccnc2)cc1,test_scaffolds
COc1cc(C(=O)NC(C)c2cc(C)oc2C)cc(OC)c1OC,test_scaffolds
CN(C)c1cccc(CNC(=O)Cc2c[nH]c3ccccc23)c1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C)C(=O)N2CCCC2)c(Cl)c1,test_scaffolds
COc1ccc(C(=O)Cn2c(-c3cccs3)noc2=O)cc1OC,test_scaffolds
CC(C)CNC(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
Cc1c(NC(=O)C2CC3CCC2C3)cccc1C(=O)N1CCCC1,test_scaffolds
Cc1ccc(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c(O)c1,test_scaffolds
N#Cc1ccc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)nc1,test_scaffolds
Cc1cccc(CCNC(=O)c2sccc2-n2cnnn2)c1,test_scaffolds
O=C(CCc1nnc(-c2ccsc2)o1)NCCc1cccc(O)c1,test_scaffolds
Cc1noc(C)c1NC(=O)c1ccc(F)cc1F,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)Nc3cccc(F)c3F)c(C)n2n1,test_scaffolds
Cc1nn(CCc2ccccc2Cl)c(=O)c(C#N)c1C,test_scaffolds
O=C(NCCNC(=O)c1ccc(F)cc1F)Nc1cn[nH]c1,test_scaffolds
CC(NS(=O)(=O)c1ccc(F)c(F)c1)C(=O)N1CCCC1,test_scaffolds
COC(=O)c1ccc(C(=O)NCCn2cnc3ccccc32)cc1,test_scaffolds
Cc1noc(C)c1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N2CCOCC2(C)C)c1C,test_scaffolds
NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1,test_scaffolds
COC(=O)C1Cc2ccccc2CN1Cc1cccc(C(N)=O)c1,test_scaffolds
CCc1nnc(COC(=O)c2ccc3noc(-c4ccccc4)c3c2)o1,test_scaffolds
COC(=O)c1cccc(S(=O)(=O)NC(C)C(=O)N2CCCC2)c1,test_scaffolds
Cc1cccc(CCNC(=O)CCc2nnc(-c3ccsc3)o2)c1,test_scaffolds
O=C(NCCc1ccccc1)NCC(O)c1cccc(F)c1,test_scaffolds
CC1CN(CC2CCCN2CC(=O)Nc2cccc(F)c2)CC(C)O1,test_scaffolds
Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)NCc1nncn1C,test_scaffolds
Cc1noc(C)c1NC(=O)Cn1c2ccccc2c(=O)c2ccccc21,test_scaffolds
O=C(COc1ccccc1)Nc1cnn(CC(=O)NC2CCCC2)c1,test_scaffolds
O=C(COCc1ccccc1)NCc1ccc(-n2ccnc2)c(F)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)N(Cc2cccc(O)c2)C2CC2)c1,test_scaffolds
COc1cccnc1NC(=O)Cn1c(=O)n(C)c2ccccc21,test_scaffolds
Cc1cc(NC(=O)C(C)n2nnc(-c3ccc(F)c(C)c3)n2)no1,test_scaffolds
COc1ccccc1S(=O)(=O)NCCC(=O)N1CCCC(C)C1,test_scaffolds
COc1ccc(C(=O)NC(C)c2cc(C)oc2C)c(OC)c1OC,test_scaffolds
CC(NS(=O)(=O)c1cc(F)cc(F)c1)C(=O)N1CCCC1,test_scaffolds
O=C(Cn1cccn1)NC1CCN(C(=O)c2ccccc2F)CC1,test_scaffolds
N#Cc1ccc(C(=O)NCCn2cnc3ccccc32)cc1,test_scaffolds
CC(COc1ccccc1)Nc1ccc(C#N)cn1,test_scaffolds
Cc1ccc(CCC2CCN(C(=O)c3ccc4nncn4c3)CC2)cc1,test_scaffolds
CC(=O)c1c(C)cc(C)c(CNc2ccc(-n3nccn3)cc2)c1C,test_scaffolds
COc1cccnc1NC(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
Cc1noc(C)c1NC(=O)c1cc(F)ccc1Br,test_scaffolds
Cc1cccc(OCC(=O)N2CCN(C(=O)c3ccoc3C)CC2)c1,test_scaffolds
Cc1csc(-c2ccc(C(=O)NCC(=O)N3CCCCC3)cc2)n1,test_scaffolds
Cc1cc(N2CCC(NC(=O)C3CC3)CC2)nc(-c2ccncc2)n1,test_scaffolds
COc1cccc(NC(=O)NCC(O)c2cccc(F)c2)c1,test_scaffolds
COc1cc(OC)cc(C(=O)NCCn2cnc3ccccc32)c1,test_scaffolds
O=C(Nc1ccn(CCc2ccncc2)n1)c1ccc(F)c(F)c1,test_scaffolds
Cc1nnc(NC(=O)NCC2CN3CCCC3CO2)s1,test_scaffolds
O=C(Nc1cccnc1-n1cncn1)C1CC2CCC1C2,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCC(C)(C)c2ccc3c(c2)OCCO3)c1,test_scaffolds
CSc1nnc(N2CCCC2)n1CC1CCCO1,test_scaffolds
CC1CCCCC1NC(=O)CNc1ccn(CC(N)=O)n1,test_scaffolds
Cc1nc(NCC2CCCOC2)c2cnn(-c3ccc(F)cc3)c2n1,test_scaffolds
O=C(NCC(O)COc1cccc(Cl)c1Cl)c1cccs1,test_scaffolds
CCc1nnsc1C(=O)Nc1ccccc1SC(F)F,test_scaffolds
Cc1nc2cc(F)ccc2cc1C(=O)N(C)CC(C)C,test_scaffolds
CCn1nc(C(=O)N(C)c2cc(F)ccc2F)c2ccccc2c1=O,test_scaffolds
CCC(C)NC(=O)CCNC(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
CC(C)C(Sc1nc2ccccc2[nH]1)C(=O)NCc1cccnc1,test_scaffolds
CN(C)C(=O)Cn1c(-c2cccc(Br)c2)noc1=O,test_scaffolds
Nc1nc(SCc2ccn(-c3cccc(F)c3)n2)n[nH]1,test_scaffolds
O=C(Nc1ccc(NC(=O)C2CCC2)cc1)c1cccs1,test_scaffolds
COc1ccc(-c2n[nH]c(SCCN3CCCC3=O)n2)c(OC)c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1cccc(Cl)c1OCCOC,test_scaffolds
Cc1nn(C(C)C)c(C)c1NC(=O)Nc1cc(C#N)cc(F)c1C,test_scaffolds
CS(=O)(=O)NCCCNC(=O)Nc1cnc2ccccc2c1,test_scaffolds
O=C(Cc1cccs1)Nc1ccc2nc[nH]c(=O)c2c1,test_scaffolds
C#CCCN1CCN(C(=O)CCN2C(=O)COc3ccccc32)CC1,test_scaffolds
O=C(NCC(O)COc1cccc(Cl)c1Cl)c1ccoc1,test_scaffolds
O=C(Nc1cccc(-c2nccs2)c1)c1cnc2ccccn2c1=O,test_scaffolds
O=C(Nc1ccc2nc[nH]c(=O)c2c1)c1cc(F)c(F)cc1Cl,test_scaffolds
O=C(Nc1ccc2nc[nH]c(=O)c2c1)c1ccn(-c2cccc(F)c2)n1,test_scaffolds
CC1CC1C(=O)NCCC(=O)Nc1cc(F)cc(N2CCCC2)c1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(SC)cc1,test_scaffolds
O=C(NCCc1cccc(O)c1)Nc1ccc(F)cc1F,test_scaffolds
O=C(Nc1ccc2nc[nH]c(=O)c2c1)c1ccc(F)cc1F,test_scaffolds
O=C(NCC(O)c1cccc(F)c1)Nc1ccc(F)cc1F,test_scaffolds
Cc1ccc(CCC(=O)Nc2cccnc2-n2cncn2)c(C)c1,test_scaffolds
O=C(Nc1ccc(CCN2CCOCC2)cc1)c1cc(C2CC2)[nH]n1,test_scaffolds
CC(=O)N1CCC(NC(=O)Cn2c(-c3ccccc3)noc2=O)CC1,test_scaffolds
Nc1ncnc2c1ncn2CCCSc1ncnc2ccccc12,test_scaffolds
c1cncc(Oc2ccccc2CSc2nc3ncccn3n2)c1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(Cl)c(C(=O)NC)c1,test_scaffolds
N#CCCN(Cc1cccnc1)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
CCC(=O)Nc1ccc(S(=O)(=O)N2CCn3cccc3C2C)cc1,test_scaffolds
Cc1noc(C)c1NC(=O)c1ccc(Br)cc1F,test_scaffolds
Cc1noc(C)c1NC(=O)c1ccc(Cl)cc1F,test_scaffolds
COc1ccc(C)cc1C(=O)CSc1nc(C)n[nH]1,test_scaffolds
O=C(Nc1ccc2nc[nH]c(=O)c2c1)c1ccc(Br)cc1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)N=c1[nH]ccn1Cc1ccccc1,test_scaffolds
COc1c(C)cnc(CN(C)C(=O)C2CCCC2)c1C,test_scaffolds
O=C(CN1CCN(C(=O)C2CCCCC2)CC1)Nc1nncs1,test_scaffolds
CNC(=O)C1CCCCN1S(=O)(=O)c1cccc2ncccc12,test_scaffolds
COC(=O)c1occc1CN1C(=O)c2ccccc2S1(=O)=O,test_scaffolds
CC(C)CNc1nnc(SCC(=O)N2CCCCCC2)s1,test_scaffolds
N#Cc1ncn(CC(=O)Nc2c(C#N)cnn2-c2ccccc2)n1,test_scaffolds
C#Cc1cccc(NC(=O)CNC(=O)C(C)Oc2ccccc2C#N)c1,test_scaffolds
CC1CN(CC2CCCN2C(=O)CCc2ccccc2)CC(C)O1,test_scaffolds
O=C(Cc1cccc(F)c1)NCCNc1cn[nH]c(=O)c1Cl,test_scaffolds
O=C(Cn1cccnc1=O)NCCc1cccc(Cl)c1Cl,test_scaffolds
Cc1ccc(C(=O)NCCC(=O)Nc2cccnc2)c(C)c1,test_scaffolds
COc1cccnc1NC(=O)C1CCCN(C(=O)C(C)(C)C)C1,test_scaffolds
CC1CN(CCNC(=O)C(c2ccccc2)n2cccn2)CC(C)O1,test_scaffolds
COCC(=O)NC(CN1CCCCCC1=O)c1ccccc1,test_scaffolds
N#CCCN(Cc1ccco1)C(=O)Cc1coc(-c2ccccc2)n1,test_scaffolds
CN(Cc1ccncc1)C(=O)CNC(=O)c1ccc(Cl)cc1,test_scaffolds
Cc1noc(C)c1CNc1ccc(C(=O)N2CCc3ccccc32)cc1,test_scaffolds
COc1ccc(C)cc1C(=O)Cn1nnnc1C(C)(C)C,test_scaffolds
CNC(=O)Cn1c(-c2cccc(Br)c2)noc1=O,test_scaffolds
N#CCn1c(-c2cccc(Br)c2)noc1=O,test_scaffolds
Cc1sc2nc(NCc3ccccn3)n(C)c(=O)c2c1C,test_scaffolds
CNS(=O)(=O)Cc1cccc(CNc2ncccn2)c1,test_scaffolds
O=C(NCC1CCN(c2ccc(Cl)cc2)C1)C1CCCO1,test_scaffolds
C=CCNC(=O)Cn1c(-c2cccc(Br)c2)noc1=O,test_scaffolds
COc1cc(C)c(NC(=O)NCCOc2ccccc2)cc1OC,test_scaffolds
COC(=O)c1ccc(N2CCN(C(=O)Nc3cn[nH]c3)C(C)C2)cc1,test_scaffolds
CS(=O)(=O)NCc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
Cc1cnc(C(=O)N=c2[nH]c3ccccc3n2C(C)(C)C)cn1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)NC(C)C(=O)N2CCCC2)c1,test_scaffolds
CCOc1ccc(OCC(O)CN2CCOC(C)C2)cc1,test_scaffolds
CCOC(C(=O)Nc1cccc(-n2cnnn2)c1)c1ccccc1,test_scaffolds
CC(=O)NCc1ccc(S(=O)(=O)N(C)Cc2cscn2)s1,test_scaffolds
Cc1noc(C)c1NC(=O)CCn1nnc2ccccc2c1=O,test_scaffolds
COc1ccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)cc1,test_scaffolds
Cc1cccc(C)c1OCCNC(=O)C(C)Sc1ncccn1,test_scaffolds
CN(C(=O)Cn1c(-c2ccccc2)noc1=O)C(C)(C)C#N,test_scaffolds
CC(C)(C)n1c(=NC(=O)c2cnn3cccnc23)[nH]c2ccccc21,test_scaffolds
CN(CCC#N)C(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O,test_scaffolds
Cc1ccc(C)c(OCC(O)CN2CCOC(C)C2)c1,test_scaffolds
Cc1cc(C(=O)NCCCOCC(C)C)c2c(=O)[nH]n(C)c2n1,test_scaffolds
COc1ccc(NC(C)C(=O)N2C(C)CCCC2C)cn1,test_scaffolds
CCN1CC(C(=O)NCc2ccccc2-n2cccn2)CC1=O,test_scaffolds
CCCNc1nnc(SCC(=O)N2CCCCCC2)s1,test_scaffolds
O=C(NC1CC1)C(c1ccccc1)N1CCC(c2ccn[nH]2)CC1,test_scaffolds
CC(CCNC(=O)NCc1nncn1-c1ccccc1)c1ccccc1,test_scaffolds
CC(NC(=O)NCCC1CCCC1)C(=O)NCc1ccco1,test_scaffolds
CN(C)c1cc(C(=O)N2CCC(c3cc4ccccc4[nH]3)CC2)ccn1,test_scaffolds
CCS(=O)(=O)NCc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
O=C(NCc1cc(Br)ccc1OC(F)F)C1CC1,test_scaffolds
C#Cc1cccc(NC(=O)CNC(=O)NCCN2CCOCC2)c1,test_scaffolds
O=C(COCc1ccccc1)NCc1ccc(-n2ccnc2)cc1,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)NC(C)c1cc(C)oc1C,test_scaffolds
CS(=O)(=O)N1CC(c2ccccc2)OC(c2ccc(F)cc2)C1,test_scaffolds
CCOC(=O)C1(NC(=O)Cc2ccsc2)CCCCC1,test_scaffolds
CC(NC(=O)Nc1cc(Cl)ccc1Cl)C(=O)N1CCCC1,test_scaffolds
O=C(Cn1c(-c2cccs2)noc1=O)c1ccccc1,test_scaffolds
CC(C)(CNc1cn[nH]c(=O)c1Cl)c1ccc2c(c1)OCCO2,test_scaffolds
CCC(C)NC(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
O=C(NC1CC1c1ccccc1)c1ccnc(-n2ccnc2)c1,test_scaffolds
CCN(C(=O)c1cc2cc(OC)ccc2nc1C)C(C)COC,test_scaffolds
COc1ccccc1S(=O)(=O)NC(C)C(=O)N1CCCC1,test_scaffolds
CC(C)C(Sc1nnnn1C(C)C)C(=O)NCc1cccnc1,test_scaffolds
CS(=O)(=O)N(C(=O)c1cc2ccccc2s1)c1cccc(O)c1,test_scaffolds
CN(CC(=O)NCc1cc[nH]n1)c1ccc(C#N)cn1,test_scaffolds
O=C(Nc1ccc2nc[nH]c(=O)c2c1)c1ccn(-c2ccccc2)n1,test_scaffolds
Cc1cccc(NC(=O)CCNC(=O)c2ccc3[nH]nnc3c2)n1,test_scaffolds
CC(NC(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)N1CCCC1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(F)c(C(F)(F)F)c1,test_scaffolds
O=C1CCC(NC(=O)Nc2ccccc2F)CN1,test_scaffolds
O=C(NC1CC1)C(NC1CC1c1ccccc1)c1ccccc1,test_scaffolds
O=C(CC1C=CCC1)NCCn1cnc2ccccc21,test_scaffolds
CCC(C)(NC(=O)Nc1cccc2cccnc12)C(N)=O,test_scaffolds
CCC(CC)NC(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
COc1ccc(C)cc1C(=O)CSc1nnc(-c2ccc[nH]2)o1,test_scaffolds
O=C(Nc1ccc2nc[nH]c(=O)c2c1)c1ccc(Cl)cc1Cl,test_scaffolds
O=C(NCCOc1ccccc1)Nc1cccc(C(=O)NC2CC2)c1,test_scaffolds
COCc1nc(-c2ccc(CCC(C)NC(C)=O)cc2)cs1,test_scaffolds
CS(=O)(=O)N1CCCC(NC(=O)Nc2cccc(F)c2)C1,test_scaffolds
CCNC(=O)Cn1c(-c2cccc(Br)c2)noc1=O,test_scaffolds
CC1CN(CC2CCCN2C(=O)COCc2ccccc2)CC(C)O1,test_scaffolds
CC1CN(CC2CCCN2C(=O)CCc2ccc(F)cc2)CC(C)O1,test_scaffolds
C=CCNC(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
Cc1ccc(NC(=O)NCC(O)c2cccc(F)c2)cc1,test_scaffolds
CC1CN(CC2CCCN2C(=O)NC2CCCCC2)CC(C)O1,test_scaffolds
CCC(C)NC(=O)CCNC(=O)c1csc(-c2ccco2)n1,test_scaffolds
COc1cc(CC(=O)NCC(C)(C)N2CCOCC2)ccc1C,test_scaffolds
COc1cccc(CC(=O)N2CCN(C(=O)CC3CCCO3)CC2)c1,test_scaffolds
COc1cccnc1NC(=O)CCNC(=O)C1CC1C,test_scaffolds
Cc1ccc(CCC(=O)NCc2nc(C)c(C)o2)cc1,test_scaffolds
Cc1ncsc1C(=O)N1CCCC1C(=O)Nc1ccccc1,test_scaffolds
CC1CN(CC(O)COc2ccc(F)cc2)CCO1,test_scaffolds
CC(C)NC(=O)Cn1c(-c2cccc(Br)c2)noc1=O,test_scaffolds
Cc1cc(CNC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)on1,test_scaffolds
Cn1nnnc1-c1cccc(NC(=O)N2CCCC2CO)c1,test_scaffolds
CC(NC(=O)Nc1cccc(C#N)c1)C(=O)N1CCCC1,test_scaffolds
COc1cccc(NC(=O)NC(C)C(=O)N2CCCC2)c1,test_scaffolds
CCCN(CC(F)(F)F)C(=O)Nc1cccc2cccnc12,test_scaffolds
Nc1nccnc1C(=O)NCCOc1ccc2c(c1)CCC2,test_scaffolds
CCOc1ccc2c(c1)CN(C(=O)Nc1ccncc1)CC2,test_scaffolds
COc1ccc(Br)cc1CNC(=O)C1CC1,test_scaffolds
CCOc1ccc2c(c1)CN(C(=O)Nc1cc(C)on1)CC2,test_scaffolds
CCN(CCC(F)(F)F)C(=O)NCc1cccc2cccnc12,test_scaffolds
CCCCC(=O)C(C#N)c1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
C=CCNC(=O)c1oc2ccccc2c1CSc1ncccn1,test_scaffolds
CCC(C)C(=O)N1CCN(C(=O)c2ccoc2C)CC1,test_scaffolds
CCOC(=O)CCNC(=O)c1cc(C)nc2c1c(=O)[nH]n2C,test_scaffolds
COc1cccc(NC(=O)NCCc2cccc(O)c2)c1,test_scaffolds
CN(Cc1cccc(C(F)(F)F)c1)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
O=C(CNC(=O)NCCNC(=O)C1CC1)NC1CCCCC1,test_scaffolds
CC(CNC(=O)CN1CCOCC1C)c1nc2ccccc2s1,test_scaffolds
CC(=O)Nc1nc2ccc(NC(=O)c3cc(C4CC4)[nH]n3)cc2s1,test_scaffolds
O=C(NCCCn1nc2n(c1=O)CCCC2)c1cccc2[nH]ncc12,test_scaffolds
N#Cc1ccc(NC(=O)NC2CCC(=O)NC2)cc1,test_scaffolds
CN(Cc1nc2ccccc2[nH]1)C(=O)c1cc(-c2ccccc2)on1,test_scaffolds
O=C(Nc1nc2cc(F)c(F)cc2s1)c1ccco1,test_scaffolds
CC1CCC(C)(NC(=O)C2CCN(c3ncccn3)CC2)CC1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NC(=O)NCCOc1ccccc1,test_scaffolds
c1cnc(N2CCN(Cc3ccccc3Oc3cccnc3)CC2)nc1,test_scaffolds
O=C(c1ccc2[nH]nnc2c1)N(Cc1ccsc1)C1CC1,test_scaffolds
CCOc1ccccc1C(=O)NCC(=O)N(C)Cc1ccncc1,test_scaffolds
Cc1noc2ncc(C(=O)N(Cc3cnn(C)c3)C(C)C)cc12,test_scaffolds
CN(CCCOc1ccc(Cl)cc1)C(=O)c1nccnc1N,test_scaffolds
CCOC(=O)C1CCCN(S(=O)(=O)N2CC(C)OC(C)C2)C1,test_scaffolds
CC(C)C(=O)Nc1ccc(NC(=O)NCCOc2ccccc2)cc1,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)cc1,test_scaffolds
C#CCN(Cc1ccc(C)cc1)C(=O)c1cc(C(C)=O)c[nH]1,test_scaffolds
OC(CNCc1c[nH]nc1-c1ccc(F)cc1)c1ccc(F)c(F)c1,test_scaffolds
C#CCNC(=O)c1oc2ccccc2c1CSc1ncccn1,test_scaffolds
CC(C)(CNC(=O)NCCN1CCOCC1)c1cccc(Cl)c1,test_scaffolds
CC(C)COC1CCN(C(=O)c2cccc3cn[nH]c23)CC1,test_scaffolds
O=C(NCCc1ccsc1)N1CCN(CC2CCCO2)CC1,test_scaffolds
COC(=O)c1ccc(N2CCN(c3ncccn3)C(C)C2)cc1,test_scaffolds
c1ccc(Oc2ccc(CNc3ncnc4[nH]cnc34)cn2)cc1,test_scaffolds
COc1ccccc1CCNC(=O)Nc1ccc(NC(C)=O)cc1,test_scaffolds
CCOC(=O)C1CCCCN1S(=O)(=O)N1CCOCC1C,test_scaffolds
COC(=O)C1CC2CCCCC2N1S(=O)(=O)N1CCCCC1,test_scaffolds
O=C(Cc1c(Cl)cccc1Cl)NCC(=O)OCC1CC1,test_scaffolds
CC(=O)Nc1cc(F)c(F)cc1NC(=O)C1CCCCC1,test_scaffolds
O=C(COC1CCCCC1)Nc1cc(-c2c(F)cccc2F)[nH]n1,test_scaffolds
COC(=O)Cc1nnn(CC(=O)NC2CCCCCC2)n1,test_scaffolds
COC(=O)Cn1c(-c2cccc(Br)c2)noc1=O,test_scaffolds
Cc1oc(NC(=O)CN2CCN(S(C)(=O)=O)CC2)c(C#N)c1C,test_scaffolds
COC(=O)Nc1cccc(NC(=O)NCCC2CCCO2)c1,test_scaffolds
Cn1cc(CNC(=O)N2CCC(c3cc4ccccc4[nH]3)CC2)cn1,test_scaffolds
O=C(Nc1ccn(Cc2ccncc2)n1)c1ccc2[nH]cnc2c1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCCNc1cn[nH]c(=O)c1Cl,test_scaffolds
CC(C)C(=O)NC1CCCN(C(=O)c2ccn(-c3ccccc3)n2)C1,test_scaffolds
COc1ccccc1-c1cc(NC(=O)c2cnn3cccnc23)[nH]n1,test_scaffolds
O=C(Nc1ccc2nc[nH]c(=O)c2c1)c1ccc(F)cc1Cl,test_scaffolds
O=C(Nc1nc(C2CC2)cs1)C(c1ccccc1)n1cccn1,test_scaffolds
CN(CCC#N)C(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
O=C(NCc1cc(-c2ccccc2)on1)Nc1ccncc1,test_scaffolds
CC1CN(CC(=O)NCC(C)c2nc3ccccc3s2)C(C)CO1,test_scaffolds
CNc1snc(C)c1C(=O)NC1COc2ccccc2C1,test_scaffolds
Cc1csc(-c2ccc(C(=O)N3CC(=O)Nc4ccccc43)cc2)n1,test_scaffolds
COCc1nccc(C2CCCN(C(=O)Cc3cccc(F)c3)C2)n1,test_scaffolds
CC(C)(C)CC(=O)NCC(=O)C(C#N)c1ccc2ccccc2n1,test_scaffolds
CS(=O)(=O)c1cccc(OCCOc2ccc(F)cc2)c1,test_scaffolds
CC(=O)NCCC(=O)NCC1(c2c(F)cccc2F)CCCC1,test_scaffolds
O=C(Nc1ccccn1)C1CCN(C(=O)Cc2ccccc2O)CC1,test_scaffolds
O=C(Cn1c(-c2ccccc2)noc1=O)NCC(F)(F)F,test_scaffolds
Cc1ccc(CNC(=O)N2CCN(C(=O)CC(F)(F)F)CC2)s1,test_scaffolds
CCN(C)c1ccc(C(=O)N2CCC(NC(=O)C3CC3)CC2)cc1,test_scaffolds
COc1ccc2cc(C(=O)NCCC(=O)N(C)C)c(C)nc2c1,test_scaffolds
CC(C)CC(=O)N1Cc2ccccc2CC1C(=O)N1CCN(C)CC1,test_scaffolds
COc1ccc(C2CCCN2C(=O)Cc2c(C)n[nH]c2C)cc1OC,test_scaffolds
Cc1nnc(C(C)Sc2nc3ccccc3n2-c2ccccc2)o1,test_scaffolds
O=C(NCCn1cnc2ccccc21)c1cccc(F)c1,test_scaffolds
O=C(NC1CCN(C(=O)c2c(F)cccc2F)CC1)c1ccncc1,test_scaffolds
Cc1noc(C)c1NC(=O)c1cc2cc(Cl)ccc2o1,test_scaffolds
COc1cc(C(=O)Nc2c(C)noc2C)cc(OC)c1OCC(N)=O,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)c2cc3ccccc3s2)cc1,test_scaffolds
O=C(NC1CCCCCC1)c1ccc(-n2ccnc2)nn1,test_scaffolds
COc1ccccc1-c1cc(NC(=O)CCC2CCCO2)[nH]n1,test_scaffolds
COC(=O)C1(NC(=O)Cn2cccnc2=O)CCC(C)CC1,test_scaffolds
Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)N(C)C1CCCC1,test_scaffolds
CC1=C(C(=O)NCCNC(=O)c2ccc(C)c(F)c2)C(=O)OC1(C)C,test_scaffolds
Cc1n[nH]c(SCc2ccn(-c3cccc(F)c3)n2)n1,test_scaffolds
CC(NC(=O)Nc1ccc(F)cc1F)C(=O)N1CCCC1,test_scaffolds
Cc1nc(C)c(CC(=O)NC(c2ccccc2)C2CCCC2)c(=O)[nH]1,test_scaffolds
Cc1cc(NC(=O)CCSc2nc3nc(C)c(C)c(C)n3n2)no1,test_scaffolds
CN1CCc2nc(NC(=O)c3ccc(N4CCCC4)nn3)sc2C1,test_scaffolds
CC(CC(=O)Nc1cccnc1N(C)C)NC(=O)c1ccccc1,test_scaffolds
Cc1cc(NCCNC(=O)c2cccs2)nc(-c2ccncc2)n1,test_scaffolds
CCc1noc(C)c1C(=O)NCCCC(=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)c3ccc4nncn4c3)n2)c(C)c1,test_scaffolds
CC(C)Oc1ncc(C(=O)N(CCC#N)Cc2ccco2)cc1Cl,test_scaffolds
CN(C)S(=O)(=O)c1ccc(=O)n(CCc2ccccc2Cl)c1,test_scaffolds
COc1ccccc1-c1cc(NC(=O)CN(C)c2cnccn2)[nH]n1,test_scaffolds
Cc1ccc2c(CC(=O)NC3CCCNC3=O)coc2c1C,test_scaffolds
Cc1ccc(CN(C(=O)c2cccc(NC(N)=O)c2)C2CC2)o1,test_scaffolds
COc1ccc(F)cc1C(C)NC(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
Cc1cccc(NC(=O)C2CCCN(C(=O)CC(F)(F)F)C2)n1,test_scaffolds
CNC(=O)c1cc(Cl)ccc1NC(=O)CCOc1ccccc1,test_scaffolds
O=C(CCC(=O)c1ccccc1)Nc1cccc(-n2ccnc2)c1,test_scaffolds
O=C(CC1CCCO1)Nc1ccccc1NC(=O)N1CCCC1,test_scaffolds
Cc1cc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)no1,test_scaffolds
Cc1nc(SCc2ccn(-c3ccccc3)n2)sc1CC(N)=O,test_scaffolds
O=C(Cn1ccc2ccc(Cl)cc21)NCCc1cccnc1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(Oc3cccnc3)cc2)oc1C,test_scaffolds
CNC(=O)c1cc(Cl)ccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
Cc1oc(C)c(C(=O)Nc2ccc(-n3ncc(C#N)c3N)cc2)c1C,test_scaffolds
Cc1nc(-c2ccc(CCNC(=O)COC(C)C)cc2)cs1,test_scaffolds
O=C(CNC(=O)NC1CC1)NCCc1cccc(Cl)c1Cl,test_scaffolds
CCc1n[nH]c(SCc2ccn(-c3cccc(F)c3)n2)n1,test_scaffolds
COC(=O)c1cc(NC(=O)c2cccc3c2OCCO3)c(F)cc1F,test_scaffolds
CC(C)c1ccc(O)c(C(=O)N2CCC(C(=O)NC3CC3)CC2)c1,test_scaffolds
Cc1cnn(CC(=O)Nc2cccc(NC(=O)NC3CC3)c2)c1,test_scaffolds
C#CCNC(=O)c1ccc(Sc2ccccn2)cc1,test_scaffolds
CCC(c1ccccc1)C1CCCN1C(=O)CNC(=O)C1CC1,test_scaffolds
Cc1ccc(-c2cc(NC(=O)CNC(=O)c3ccoc3)[nH]n2)s1,test_scaffolds
CNC(=O)c1cc(Cl)ccc1NC(=O)CCCNC(=O)C1CC1,test_scaffolds
CS(=O)(=O)c1ccc2c(c1)N(C(=O)c1cccc(F)c1)CCC2,test_scaffolds
CC(=O)Nc1ccc(Cl)cc1NC(=O)Cc1ccc2c(c1)CCO2,test_scaffolds
O=C(Cc1ccc(F)cc1)NCCNC(=O)c1ccc[nH]c1=O,test_scaffolds
CC(=O)NC1CCCN(C(=O)c2ccn(-c3cccc(F)c3)n2)C1,test_scaffolds
CC(C)c1ccc(O)c(C(=O)N2CCN(CC(=O)NC3CC3)CC2)c1,test_scaffolds
COCCN(Cc1nc(=O)c2ccccc2[nH]1)C(C)C1CC1,test_scaffolds
O=C(NCc1cccc(OCCN2CCOCC2)c1)C1CCCC1,test_scaffolds
CN(CCC#N)C(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
CNC(=O)COc1cccc(CNC(=O)c2cccc3[nH]ncc23)c1,test_scaffolds
O=C(Nc1ccc(-n2cc[nH]c2=O)cc1)c1cc(-c2ccco2)on1,test_scaffolds
O=C(Nc1ccc(Cl)cn1)c1cnc2c(cnn2C2CCCC2)c1,test_scaffolds
COc1ccc(-c2nc(CC(=O)N(C)C)sc2C)cc1OC,test_scaffolds
CC(=O)NC1CCCc2ccc(C(O)c3cccs3)cc21,test_scaffolds
O=C(c1cnccn1)N1CCC(Nc2ccccc2Cl)CC1,test_scaffolds
CC(C)(C)C(=O)NCCC(=O)Nc1ccc(-n2cc[nH]c2=O)cc1,test_scaffolds
O=C(NCC1CCCC1)NC(Cn1cncn1)c1ccccc1,test_scaffolds
Cc1nnc2ccc(C(=O)Nc3nc(-c4ccc[nH]4)cs3)cn12,test_scaffolds
COc1ccc(C(=O)Nc2cc(-n3cnnn3)ccc2F)cn1,test_scaffolds
Cc1ccnc(NC(=O)C2CCN(C(=O)c3cc(C)on3)CC2)c1,test_scaffolds
COC(=O)CNC(=O)C1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
COc1ccc(CNC(=O)NC(C)c2cccc(O)c2)cc1OC,test_scaffolds
Cc1cccnc1NC(=O)Nc1ccn(Cc2cccnc2)n1,test_scaffolds
Cc1c(-c2ccncc2)n[nH]c1NC(=O)c1ccn(-c2ccccc2)n1,test_scaffolds
Cc1nc(COc2cccc(Cl)c2Cl)no1,test_scaffolds
CCOCc1cc(C(=O)Nc2nnc(C)s2)ccc1OC,test_scaffolds
Cc1ccsc1-c1cc(NC(=O)C(C)NC(=O)c2ccoc2)[nH]n1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)CCC2CCCC2)nc1,test_scaffolds
Cc1ccc(CN(C(=O)Cc2coc(-c3ccccc3)n2)C(C)C)o1,test_scaffolds
CNC(=O)C1CN(CCn2ccccc2=O)c2ccccc2O1,test_scaffolds
CC(=O)NCc1ccc(-c2csc(-c3ccc4c(c3)OCO4)n2)o1,test_scaffolds
CS(=O)(=O)c1cccc2c1CCCN2C(=O)c1ccccc1F,test_scaffolds
O=C(c1cc(F)c(F)cc1Cl)N1CCCC1c1ccccn1,test_scaffolds
CC(NC(=O)c1ccc[nH]1)c1ccc(NC(N)=O)cc1,test_scaffolds
CC(=O)c1cc(C(=O)NC(C)c2ccc(NC(N)=O)cc2)n(C)c1,test_scaffolds
Cc1noc(C2CCCN(C(=O)NC(C)Cc3ccsc3)C2)n1,test_scaffolds
CC(Cc1ccsc1)NC(=O)NC(C)C(=O)N1CCCCC1,test_scaffolds
N#CCc1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
COc1ccc(OC)c(CN(C)C(=O)NC2CCCCNC2=O)c1,test_scaffolds
N#CCc1ccccc1C(=O)NCCCN1CCOCC1,test_scaffolds
CC(=O)NCCNC(=O)c1ccc(Sc2ccccn2)cc1,test_scaffolds
Cc1ccc(C(=O)N2CCCc3c2cccc3S(C)(=O)=O)cc1F,test_scaffolds
CCNC(=O)C1(NC(=O)CCC(=O)c2ccccc2)CCCCC1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)NCCn1nc2ccccn2c1=O,test_scaffolds
O=C(Nc1ccncc1)N1CCc2c(Br)cccc2C1,test_scaffolds
NC(=O)c1cccc(OCc2csc(COc3ccccc3)n2)c1,test_scaffolds
NC(=O)c1ccc(C(F)(F)F)n(CCc2ccccc2Cl)c1=O,test_scaffolds
CC(C)(C(=O)NCCS(=O)(=O)c1ccccc1)c1ccccc1,test_scaffolds
Cn1c(=NC(=O)c2nccnc2N)[nH]c2cc(Cl)ccc21,test_scaffolds
COc1cc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)ccc1C,test_scaffolds
O=C(NC1COc2ccccc21)c1ccc(O)c(Cl)c1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(Sc3ncccn3)cc2C)on1,test_scaffolds
Cn1cc(C(=O)Nc2ccc3nc(C4CC4)sc3c2)cn1,test_scaffolds
O=C(Nc1ccc(NCc2ccccn2)cc1)c1ccc(F)cc1F,test_scaffolds
COc1cccc(C(=O)NCCn2cnc3ccccc32)c1OC,test_scaffolds
CCOC(=O)C1=C(CN2CCCC2c2cccn2C)NC(=O)NC1,test_scaffolds
Cc1ccccc1OCC(=O)Nc1ccc(-c2nc(C3CC3)n[nH]2)cc1,test_scaffolds
CCn1cnnc1CNC(=O)NCCC(C)c1ccccc1,test_scaffolds
CC(=O)Nc1cccc(-n2cnnc2SC2CCCC2)c1,test_scaffolds
C#CCN(Cc1ccc(F)cc1)C(=O)NCc1ccc(C#N)cc1,test_scaffolds
O=C(Nc1cccc(F)c1)N1CCC(OCCc2ccccc2)CC1,test_scaffolds
O=C(NCCc1ccccc1O)Nc1cccc(F)c1,test_scaffolds
CCc1noc(Cn2cnc3sc(CC)cc3c2=O)n1,test_scaffolds
COCc1nc(-c2ccc(NC(=O)C(C)C)cc2)c(C)s1,test_scaffolds
Cc1ccc(N(C)C(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1,test_scaffolds
CN(C)C(CNCc1cnc(N2CCCC2)nc1)c1ccco1,test_scaffolds
CNC(=O)c1ccc(=O)n(CC(=O)NC2CCCC2)c1,test_scaffolds
O=C(CCc1ccc(F)cc1)NCc1nc(-c2cccs2)no1,test_scaffolds
O=C(CCCOc1ccccc1F)Nc1ccc2oc(=O)[nH]c2c1,test_scaffolds
Cc1ccc(C(=O)N2CCC(NC(=O)c3ccncc3)CC2)c(O)c1,test_scaffolds
O=C(Nc1cnn(Cc2cccnc2)c1)c1ccc[nH]c1=O,test_scaffolds
Cc1ccc(CC(=O)N(C)Cc2cc(C#N)ccc2F)cc1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
COc1ccc(C(=O)C(C)Sc2nccn2C2CC2)cc1OC,test_scaffolds
COc1ccnc(N2CCN(C(=O)Nc3cccc(F)c3)CC2)n1,test_scaffolds
NC(=O)c1ccccc1NC(=O)c1ccnc(OCc2ccccc2)c1,test_scaffolds
O=C(CNC(=O)c1ccccc1)NC1CC(=O)N(c2ccccc2)C1,test_scaffolds
Cn1ccc(C(=O)NCCCC(=O)Nc2ccc(Cl)cc2)cc1=O,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)Cc2ccc3c(c2)CCO3)cc1,test_scaffolds
CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2C(=O)NC)cc1,test_scaffolds
CCc1noc(COc2ccc(S(=O)(=O)c3ccccc3)cc2)n1,test_scaffolds
CN(C)c1ccc(C(=O)Nc2ccn(CC(N)=O)n2)cn1,test_scaffolds
Cc1cc(NC(=O)C2CCCN(c3ncccn3)C2)n(CCC#N)n1,test_scaffolds
CC(C)c1nc(CCNC(=O)c2ccc3c(c2)OCO3)cs1,test_scaffolds
CCc1cccc(N2CCC(NC(=O)c3cc[nH]n3)CC2)c1,test_scaffolds
CN(C)C(=O)c1csc(-c2csc(Nc3ccccn3)n2)c1,test_scaffolds
Cc1nnc2ccc(C(=O)Nc3nc(-c4ccco4)cs3)cn12,test_scaffolds
CSc1nnnn1-c1cccc(NC(=O)C2CCOCC2)c1,test_scaffolds
CC(C)NC(=O)c1oc2ccccc2c1CSc1ncccn1,test_scaffolds
Cc1cc(C(=O)NC2CCN(c3ccc4nnnn4n3)CC2)on1,test_scaffolds
CC(NC(=O)NC1CC1c1ccccc1)C(=O)NCc1ccco1,test_scaffolds
N#CCc1ccccc1C(=O)N1CCCc2ccccc21,test_scaffolds
Cc1nnc(NC(=O)c2ccc(CC#N)cc2)s1,test_scaffolds
O=S(=O)(N1CCc2ccccc2C1)N(Cc1ccccn1)C1CC1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(CC#N)cc2)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(CC#N)cc2)s1,test_scaffolds
COCc1nnc(NC(=O)c2ccc(CC#N)cc2)s1,test_scaffolds
N#CCc1ccc(C(=O)Nc2nnc(C3CCCO3)s2)cc1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(CC#N)cc2)s1,test_scaffolds
COCc1nnc(NC(=O)c2cccc(CC#N)c2)s1,test_scaffolds
N#CCc1cccc(C(=O)Nc2nnc(C3CCCO3)s2)c1,test_scaffolds
Cc1nnc(NC(=O)c2ccccc2CC#N)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2CC#N)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccccc2CC#N)s1,test_scaffolds
COCc1nnc(NC(=O)c2ccccc2CC#N)s1,test_scaffolds
N#CCc1ccccc1C(=O)Nc1nnc(C2CCCO2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccccc2CC#N)s1,test_scaffolds
Cc1ccccc1C(C)NC(=O)c1sc(-c2ncccn2)nc1C,test_scaffolds
O=C(Nc1ncn(Cc2ccccn2)n1)c1ccc[nH]c1=O,test_scaffolds
Cc1noc(C)c1C(C)C(=O)N1CCC(C)CC1,test_scaffolds
CCn1c(CN(C)C(=O)NC(C)c2ccc(C)o2)nc2ccccc21,test_scaffolds
O=C(NCc1ccnc(OCC(F)(F)F)c1)c1csnn1,test_scaffolds
CCC(Sc1ccccc1OC)C(=O)Nc1cc(C)on1,test_scaffolds
N#Cc1ccc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)nc1,test_scaffolds
O=c1ccc(-c2nnco2)cn1Cc1cc(-c2ccco2)on1,test_scaffolds
CC(CNC(=O)c1cc(-c2cccc(F)c2)no1)Cn1cccn1,test_scaffolds
CC(Sc1ncccn1)C(=O)NCCOc1ccc(Cl)cc1,test_scaffolds
CC(=O)NCCC(=O)NCc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
O=C(NCCn1cnc2ccccc21)c1ccc(F)cc1Cl,test_scaffolds
Cc1ccc(-c2nc(C(=O)NC(C)c3nncn3C)cs2)c(C)c1,test_scaffolds
Cn1cc(C(=O)N(Cc2nccn2C(F)F)C2CC2)c2ccccc21,test_scaffolds
Cn1c(CNC(=O)C(C)(C)c2ccccc2)nc2ccccc21,test_scaffolds
CC(NC(=O)C1CCCCC1)C(=O)NCC(C)N(C)c1ccccc1,test_scaffolds
CC(C)C(C)N(C(=O)c1cc2c([nH]c1=O)CCCC2=O)C1CC1,test_scaffolds
COc1ccccc1NC(=O)NC1CCC(=O)NC1,test_scaffolds
Cc1ccc(NC(=O)CNC(=O)c2ccsc2)c2[nH]ncc12,test_scaffolds
COc1cccc(NC(=O)NC2CCC(=O)NC2)c1,test_scaffolds
CN(C(=O)c1ccc(-n2ncc(C#N)c2N)cc1)C1CCCC1,test_scaffolds
O=c1[nH]ncc(NCCC2CC3CCC2C3)c1Cl,test_scaffolds
Cc1ccc(F)c(S(=O)(=O)NCc2cccc3c2OCCO3)c1,test_scaffolds
C#CCN(Cc1ccco1)C(=O)CNc1ccc(C#N)cc1,test_scaffolds
Cc1cc(-c2nnn(CC(=O)Nc3nccs3)n2)ccc1F,test_scaffolds
O=C(NCc1ccc(-n2cnc3ccccc32)nc1)c1ccncc1,test_scaffolds
COc1ccc(-c2n[nH]cc2CNCC(O)c2ccccc2F)cc1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1,test_scaffolds
NC(=O)c1ccc(OCC(=O)NCCC2CCCC2)cc1,test_scaffolds
COc1ccc(-c2n[nH]cc2CNCC(O)c2ccc(C)cc2)cc1,test_scaffolds
Cc1nc(-c2ccncc2)[nH]c(=O)c1CCC(=O)NCc1ccoc1,test_scaffolds
COc1ccccc1C(O)CNCc1c[nH]nc1-c1ccc(F)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)CCO2)C1CCCCN1C(=O)c1ccco1,test_scaffolds
CCC(NC(=O)C1CCCN(C(=O)C2CC2)C1)c1ccc(C)cc1,test_scaffolds
COc1ccccc1SCCOc1ccc(S(N)(=O)=O)cc1,test_scaffolds
O=C(CCc1ccccc1)N1CCN(Cc2nnnn2C2CC2)CC1,test_scaffolds
CC(NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCCC1,test_scaffolds
COCC(=O)NCCc1ccc(-c2csc(C)n2)cc1,test_scaffolds
O=C(c1cnn(-c2ccccc2Cl)c1)N1CC2CCC1C2,test_scaffolds
Cc1ccc(CN(C(=O)c2ccc3c(c2)NC(=O)CO3)C(C)C)o1,test_scaffolds
Cc1ccc(CC(=O)NCCNc2nc3ccccc3s2)cn1,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1cccc(F)c1,test_scaffolds
O=C(Cc1ccc2c(c1)CCO2)Nc1ccn(CCc2ccncc2)n1,test_scaffolds
COC(=O)C1(NC(=O)C2CCOCC2)CCCCCC1,test_scaffolds
Cc1cc(C)nc(SCC(=O)NC(C)CN2CCCC2=O)n1,test_scaffolds
OC(CNc1ccc2nnc(C(F)(F)F)n2n1)c1ccccc1F,test_scaffolds
O=C(NCCNC(=O)C1CC1)c1ccc(Oc2cccnc2)cc1,test_scaffolds
Cc1cc(C(=O)N=c2[nH]ccn2Cc2ccccc2)c2c(C)noc2n1,test_scaffolds
Cn1nc(C(=O)N=c2[nH]c3ccccc3n2C(C)(C)C)ccc1=O,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(=O)n(CCc2ccncc2)c1,test_scaffolds
Cn1cccc1C1CCCN1C(=O)Nc1ccc(S(C)(=O)=O)nc1,test_scaffolds
CCc1ccccc1OCC(=O)N1CC(C(N)=O)CCC1C,test_scaffolds
CC(C)Sc1ccccc1C(=O)NCCc1cccnc1,test_scaffolds
Cc1ccccc1CN1CC(C(=O)N(C)C)Oc2ccccc21,test_scaffolds
Cc1nn(C(C)C)c(C)c1NC(=O)Nc1ccc2c(c1)OCCCO2,test_scaffolds
O=C(CN1CCN(Cc2cscn2)CC1)NCc1ccccc1F,test_scaffolds
Cc1occc1C(=O)N1CCN(C(=O)CCNC(=O)C(C)(C)C)CC1,test_scaffolds
COC(=O)C1CCCCN1S(=O)(=O)N1CCOCC1,test_scaffolds
CC(OC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1ccc(Cl)cc1,test_scaffolds
O=C(OCCc1cccs1)c1cccc(-n2cnnn2)c1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2ccc(-n3cnnn3)cc2)CC1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)NC(C)CN(C)c1ccccc1,test_scaffolds
Cc1nn(C)c2ncc(S(=O)(=O)NC(C)c3cccc(F)c3)cc12,test_scaffolds
CC(C(N)=O)N1CC(c2ccccc2)OC(c2ccc(F)cc2)C1,test_scaffolds
CC1CC(C(N)=O)c2ccccc2N1Cc1cccc2cccnc12,test_scaffolds
Cc1ccccc1CN(C)S(=O)(=O)c1cnc2c(c1)c(C)nn2C,test_scaffolds
CCOC(=O)CCNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
CCN(Cc1ccccc1)S(=O)(=O)c1cnc2c(c1)c(C)nn2C,test_scaffolds
COCC(C)c1nc(-c2ccc(O)c(C(N)=O)c2)cs1,test_scaffolds
NS(=O)(=O)c1cc(C(=O)Nc2cccc(-n3cccc3)c2)cs1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCC(O)c2ccccc2F)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)C2(C(=O)Nc3nncs3)CCC2)cc1,test_scaffolds
O=C(c1ccccc1)N1CCCC(NS(=O)(=O)c2ccccc2)C1,test_scaffolds
O=C(C1CC1)N1CCC(NS(=O)(=O)c2cccc(F)c2F)CC1,test_scaffolds
O=S(=O)(NCCc1ccn(-c2ccccc2)n1)c1cccs1,test_scaffolds
Cc1nn(C)c2ncc(S(=O)(=O)N(C)Cc3cccc(F)c3)cc12,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2ccc(Br)c(F)c2)c1,test_scaffolds
NC(=O)c1ccc(C(=O)OCc2ccc(OC(F)F)cc2)cn1,test_scaffolds
COc1ccc(NC(=O)NCC(O)c2ccccc2F)cc1OC,test_scaffolds
Cc1cc(NC(=O)CCCOc2ccc(S(C)(=O)=O)cc2)[nH]n1,test_scaffolds
CC(=O)Nc1nc(C(=O)Nc2ccc(-c3ccccc3)cn2)cs1,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)OCc3cccc(F)c3)cc21,test_scaffolds
CC(CNC(=O)c1cc(-c2ccccc2)no1)Cn1cccn1,test_scaffolds
O=C(Nc1ccc(-c2nnco2)cc1)c1csc(-c2ccco2)n1,test_scaffolds
CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1ccc(C(N)=O)cn1,test_scaffolds
Cn1cnnc1CNC(=O)c1sccc1-c1ccc(F)cc1,test_scaffolds
CC(C(=O)NCc1ccccc1)N1CCN(Cc2cscn2)CC1,test_scaffolds
CCc1n[nH]c(SC(C)C(=O)c2ccc(OC)c(OC)c2)n1,test_scaffolds
CC(C)(C(=O)N1CCN(Cc2cscn2)CC1)c1ccccc1,test_scaffolds
N#Cc1c(F)cccc1N1CCN(C(=O)Nc2cn[nH]c2)CC1,test_scaffolds
CN(C)C(=O)c1csc(-c2csc(COc3ccccc3)n2)c1,test_scaffolds
CCc1ccsc1C(=O)N1CCC(C(=O)NCc2ccco2)CC1,test_scaffolds
CC1CCCN(C(=O)CCNS(=O)(=O)c2cccc(F)c2F)C1,test_scaffolds
Cc1cnn(CC(=O)Nc2cccnc2N2CCCCC2)c1,test_scaffolds
Cc1cc(C(=O)OCc2ccoc2)c2c(C)nn(C)c2n1,test_scaffolds
O=C(NCC(=O)N(Cc1ccsc1)C1CC1)c1ccccc1,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)NCCOc2ccccc2)c1,test_scaffolds
COC(=O)c1cccc(C(=O)Nc2ccc(-c3nnco3)cc2)c1,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)C2Cc3cc(Cl)ccc3O2)cc1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)Cc2cn(C)c3ccccc23)cc1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1cc(-c2ccsc2)n[nH]1,test_scaffolds
O=C(OCCCc1ccncc1)c1cn(-c2ccccc2)nn1,test_scaffolds
Nc1ccc(C(=O)N2CCCc3ccccc32)cc1N,test_scaffolds
COc1cc(N)c(C(=O)N2CCCc3ccccc32)cc1OC,test_scaffolds
COc1cc(C(=O)N2CCCc3ccccc32)cc(N)c1OC,test_scaffolds
COc1cc(N)cc(C(=O)N2CCCc3ccccc32)c1OC,test_scaffolds
COc1cc(CNC(=O)C2CCCN(C(=O)C(C)C)C2)ccc1O,test_scaffolds
CC(NS(=O)(=O)c1cc(F)ccc1F)C(=O)N1CCCC1,test_scaffolds
CC1CN(C(C)CNC(=O)C(c2ccccc2)N(C)C)CC(C)O1,test_scaffolds
COc1ccccc1CC1CCCN1C(=O)C1CCC1,test_scaffolds
N#Cc1ccc(NC(=O)CCN2CCOC3CCCCC32)cc1,test_scaffolds
C#CCN(Cc1ccc(F)cc1)C(=O)NCc1ccnc(C)n1,test_scaffolds
O=C(NCC1CN2CCCC2CO1)c1ccccn1,test_scaffolds
Cc1sc2nc(NCc3cccnc3N(C)C)n(C)c(=O)c2c1C,test_scaffolds
O=C(Nc1ccccc1O)C1CCN(C(=O)N2CCCC2)CC1,test_scaffolds
N#Cc1cc(F)c(NCCNC(=O)c2cccs2)c(F)c1,test_scaffolds
CC(Cc1cccc(Br)c1)NC(=O)c1cnccn1,test_scaffolds
CC(C)(O)CN1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
CC(OCC1CC1)C(=O)Nc1ccc(-c2nccs2)cc1,test_scaffolds
COC(=O)c1ccc(Cl)cc1S(=O)(=O)N(C)C(C)C1CC1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N(C)CC2CC2)c(Cl)c1,test_scaffolds
Cc1ccccc1-c1noc(=O)n1CC(=O)NCC(C)C,test_scaffolds
COc1ccccc1C(C)(C)CNC(=O)Cn1cccnc1=O,test_scaffolds
COc1ccc(N(C)C(=O)c2cccnc2N2CCOCC2)cn1,test_scaffolds
CCc1c(C(=O)N(C)c2ccc(OC)nc2)[nH]c(C)c1C(C)=O,test_scaffolds
COc1ccc(N(C)C(=O)c2ccc(NC(=O)C3CC3C)cc2)cn1,test_scaffolds
COc1ccc(N(C)C(=O)C2(c3cccc(F)c3)CCC2)cn1,test_scaffolds
O=C1OCCC1N1CCN(c2cccc(C(F)(F)F)c2)CC1,test_scaffolds
CCCN(CC(F)(F)F)C(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
O=C(NCc1cccnc1-n1cncn1)c1ccnc(-n2ccnc2)c1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)c2cnc3[nH]nc(C)c3c2)cc1,test_scaffolds
CCc1ccsc1C(=O)Nc1ccn(Cc2ccccn2)n1,test_scaffolds
Cc1c(C(=O)NC(C)C(=O)NCc2ccco2)sc2ccccc12,test_scaffolds
Cc1oc(-c2ccccc2)nc1CC(=O)Nc1ccc[nH]c1=O,test_scaffolds
CN(C)c1cccc(CNC(=O)Cn2cnc3ccccc3c2=O)c1,test_scaffolds
COC(=O)Nc1ccc(NC(=O)N(CCC(C)C)C2CC2)cc1,test_scaffolds
C#CCN(Cc1ccc(C)cc1)C(=O)C1CCCN(C(=O)CC)C1,test_scaffolds
CN(CCCc1ccccc1)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
Cc1cc(C(=O)N(C)CCCc2ccccc2)c2c(=O)[nH]n(C)c2n1,test_scaffolds
O=C(CNC(=O)c1cc(-c2cccs2)on1)Nc1ccc(O)cc1,test_scaffolds
Cc1c(C(C)NC(=O)c2ccc(S(N)(=O)=O)o2)oc2ccccc12,test_scaffolds
Cc1ccoc1C(=O)NC1CCN(C(=O)c2ccc[nH]c2=O)CC1,test_scaffolds
CCC(CC)(NCc1cc(F)cc2cccnc12)C(N)=O,test_scaffolds
COc1ccc(Cl)cc1NCCC(=O)NCc1ccnc(C)n1,test_scaffolds
CCn1ccc2cc(NC(=O)c3scnc3C)ccc21,test_scaffolds
CN(CC(=O)N1CCCC1c1ccsc1)c1ncnc2[nH]cnc12,test_scaffolds
CC(NC(=O)c1ccc(OCC2CC2)cc1)C(=O)NC(C)(C)C,test_scaffolds
Cc1ccccc1-c1noc(=O)n1CC(=O)NCC1CC1,test_scaffolds
Cc1ccccc1-c1noc(=O)n1CC(=O)NC(C)(C)C,test_scaffolds
CCC(C)(C)NC(=O)Cn1c(-c2ccccc2C)noc1=O,test_scaffolds
CC(C)(CNC(=O)C1CCOC1)c1ccc(Br)cc1,test_scaffolds
O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)C1CCOC1,test_scaffolds
CC1Oc2ccccc2OC1C(=O)NCCc1cccc(O)c1,test_scaffolds
CC(Sc1ncccn1)C(=O)NCCOc1cccc(Cl)c1,test_scaffolds
Cc1ccc(-c2nc(C(=O)NCc3nncn3C)cs2)c(C)c1,test_scaffolds
O=C(NCc1cn(-c2ccccc2)nc1-c1ccncc1)C1CCCC1,test_scaffolds
CC1CCCCC1NC(=O)COc1cccc(-c2cn[nH]c2)c1,test_scaffolds
O=C(CCc1ccccc1O)NCc1nc(-c2cccs2)no1,test_scaffolds
O=c1[nH]ncc(NCc2ccnc(OC3CCCCC3)c2)c1Cl,test_scaffolds
Cc1noc2ncc(C(=O)N(Cc3ccccn3)C(C)C)cc12,test_scaffolds
Cc1cc(C)cc(C(=O)N2CCCc3ccc(S(C)(=O)=O)cc32)c1,test_scaffolds
O=C(Nc1nc2cc(F)c(F)cc2s1)C1CCCO1,test_scaffolds
CCN(CC)C(=O)C(Cc1ccccc1)n1cnnn1,test_scaffolds
CC(C)c1n[nH]c(-c2ccccc2NC(=O)COC2CCCC2)n1,test_scaffolds
COCc1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
O=S(=O)(NCc1ccsc1)c1cnn(-c2ccccc2)c1,test_scaffolds
Cc1ccccc1-c1noc(=O)n1CC(=O)N(C)CC1CC1,test_scaffolds
NC(=O)CCOc1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
CS(=O)(=O)c1cccc2c1CCCN2C(=O)c1cccc(C#N)c1,test_scaffolds
Cc1ccccc1-c1noc(=O)n1CC(=O)N(C)C,test_scaffolds
Cc1ccccc1-c1noc(=O)n1CC(=O)NC(C)(C#N)C(C)C,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)Nc1ccc[nH]c1=O,test_scaffolds
CCN(CC(=O)NC(C)(C)C)S(=O)(=O)c1cccc2ncccc12,test_scaffolds
Cc1ccc(C(=O)OCCn2cccn2)cc1NC(=O)c1ccco1,test_scaffolds
O=C(NC1CCN(C(=O)c2n[nH]c3ccccc23)CC1)c1ccoc1,test_scaffolds
COc1ccc(C(=O)NCc2noc(-c3ccccc3)n2)c(OC)c1,test_scaffolds
O=C(Nc1ccc[nH]c1=O)c1csc(-c2ccco2)n1,test_scaffolds
CCOc1ccc(C(=O)N2CCC(Nc3ccc(F)cc3)CC2)cn1,test_scaffolds
CN(Cc1csc2ccccc12)C(=O)c1ccccc1-n1cnnn1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)C(C)(C)c2ccccc2C)cc1,test_scaffolds
CN(CC1CCCO1)c1c(C#N)c(=O)n(C)c(=O)n1C,test_scaffolds
O=C(NCC(=O)N1CCc2cc(Br)ccc21)c1ccoc1,test_scaffolds
N#Cc1cccc(C(=O)NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
CN(CC(=O)NC(C)(C)C)S(=O)(=O)c1cccc2ncccc12,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)Cn2c(C)cc3ccccc32)cc1,test_scaffolds
CC(Nc1ccc(NC(=O)c2ccn(C)c(=O)c2)cc1)c1ccccc1,test_scaffolds
O=C(NCCCNC(=O)c1cccc(O)c1)Nc1ccccc1Cl,test_scaffolds
CC(=O)Nc1nc(Cn2c(-c3ccccn3)noc2=O)cs1,test_scaffolds
Cc1cc(C)n(Cc2cccc(C(=O)n3ncc(C#N)c3N)c2)n1,test_scaffolds
N#Cc1cc(F)c(N2CCCC(C(=O)NC3CC3)C2)c(F)c1,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1cc(F)cc(F)c1,test_scaffolds
OC(CNCc1c[nH]nc1-c1ccc(F)cc1)c1ccccc1F,test_scaffolds
Cc1ccccc1-c1noc(=O)n1CC(=O)NC(C)C1CC1,test_scaffolds
O=C(CCC(=O)c1cccs1)NCCn1cnc2ccccc21,test_scaffolds
Cc1nn(Cc2ccc(OCc3ccccn3)cc2)c(=O)c(C#N)c1C,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)NCC1CN2CCCC2CO1,test_scaffolds
Cc1ccc(C(=O)OCCCc2ccncc2)cc1S(C)(=O)=O,test_scaffolds
O=C(NCc1ccnc(-n2ccnc2)c1)c1cccc2c1OCCO2,test_scaffolds
CCc1nc(CC(=O)NCc2ccccc2N2CCOCC2)cs1,test_scaffolds
Cc1noc(CCCC(=O)NCCc2cc(Cl)cc(Cl)c2)n1,test_scaffolds
COC(=O)N(C)CC(=O)C(C#N)c1nc(-c2ccc(C)cc2)cs1,test_scaffolds
Cc1ccccc1-c1noc(=O)n1CC(=O)NCCC#N,test_scaffolds
CCn1c(CN(C)C(=O)Cc2ccc(OC)cc2)nc2ccccc21,test_scaffolds
CS(=O)(=O)c1cccc2c1CCCN2C(=O)c1ccccc1,test_scaffolds
CC(C)(CNC(C(N)=O)c1ccccc1)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1ccccc1CC(=O)N1CCN(Cc2nc(C3CC3)no2)CC1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(OC)c(OC)c2)c(C)s1,test_scaffolds
CC1CN(C(=O)CCNC(=O)Cc2cccs2)CC(C)O1,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)NCC(C)Cn1cccn1,test_scaffolds
CCc1noc(CN(C)C(C)c2nc(C)no2)n1,test_scaffolds
COCCOCCNC(=O)c1cc(C)nc2cc(F)ccc12,test_scaffolds
CCc1ccc(O)c(C(=O)N2CCC(C(=O)NC3CC3)CC2)c1,test_scaffolds
Cc1cccc(OCC(=O)C(C#N)c2nnc(-c3ccccc3)n2C)c1,test_scaffolds
CC1CN(C(=O)c2cc3ccccc3oc2=O)CC(c2ccccc2)O1,test_scaffolds
Cc1oc(C)c(C(=O)NCC2CCN(c3ccc(F)c(F)c3)C2)c1C,test_scaffolds
CN(C)C(=O)Cn1cc(C(=O)Nc2ccc(N3CCCC3)cn2)nn1,test_scaffolds
CC(C)(C)NC(=O)c1ccc(C(=O)N(Cc2ccco2)C2CC2)cc1,test_scaffolds
CC(C)(C)n1c(=NC(=O)c2cnccn2)[nH]c2ccccc21,test_scaffolds
O=C(CCCOc1cccc(F)c1)Nc1ccc2oc(=O)[nH]c2c1,test_scaffolds
CC(NC(=O)Nc1ccccc1C(F)(F)F)C(=O)N1CCCC1,test_scaffolds
COC(=O)c1c(C)cccc1S(=O)(=O)N1CCc2ccccc21,test_scaffolds
CN(CC1CC1)C(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
Cn1cc(CC(=O)Nc2ccc(-n3cncn3)nc2)c2ccccc21,test_scaffolds
Cc1csc(CCNC(=O)c2cnc(-c3ccccc3)nc2)n1,test_scaffolds
O=C(NCc1ncc(-c2ccccc2)[nH]1)c1ccccn1,test_scaffolds
O=C(CCCc1ccccc1)Nc1ccn(Cc2ccccn2)n1,test_scaffolds
Cc1cc(C(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)on1,test_scaffolds
Cc1cc(NC(=O)Cn2c(=O)n(C)c3ccccc32)n(CCC#N)n1,test_scaffolds
Cn1cc(CCNC(=O)c2ccc(F)c(C(F)(F)F)c2)cn1,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)c1ccn(-c2cccc(F)c2)n1,test_scaffolds
CC(=O)c1ccccc1NCc1nc(-c2cccs2)no1,test_scaffolds
CC(=O)NCC1CCN(C(=O)C(C)Oc2ccc(F)c(F)c2)CC1,test_scaffolds
Cc1nccc(C(=O)N=c2[nH]c3ccccc3n2C(C)(C)C)n1,test_scaffolds
CC(c1ccccn1)N(C(=O)c1cnc(-c2ccccc2)nc1)C1CC1,test_scaffolds
O=C(NCc1noc(-c2ccccc2)n1)c1cc(Cl)ccc1F,test_scaffolds
O=C(Cn1cccn1)NCCOc1ccccc1-c1ccccc1,test_scaffolds
O=C(Nc1nc2cc(F)c(F)cc2s1)c1ccncc1,test_scaffolds
Cc1cc(C)c(CNC(=O)C2CCCN(C(=O)C3CC3)C2)c(C)c1,test_scaffolds
Cn1cc(CC(=O)NC(C(N)=O)c2ccccc2)c2ccccc21,test_scaffolds
Cc1cc(NC(=O)c2[nH]c3c(c2C)C(=O)CCC3)n(CCC#N)n1,test_scaffolds
O=C(CCc1ccc2c(c1)OCO2)Nc1cccnc1-n1cncn1,test_scaffolds
COc1cc(C(C)=O)ccc1OCc1nc2ccccc2n1C,test_scaffolds
N#Cc1ccc(C(=O)NCc2noc(-c3ccccc3)n2)cc1,test_scaffolds
COc1ccccc1CNC(=O)Cn1c(-c2cnccn2)noc1=O,test_scaffolds
Cc1ccccc1-c1noc(=O)n1Cc1nc(N)nc(N)n1,test_scaffolds
Cc1nc(CN2CCN(C(=O)C3(c4ccccc4)CC3)CC2)cs1,test_scaffolds
Cc1cc(C(=O)NCc2cccc(C(=O)N3CCCCC3)c2)no1,test_scaffolds
O=C(NCC(F)(F)F)C1CCCN1C(=O)c1cccc2[nH]ncc12,test_scaffolds
COCCN(Cc1ccccn1)C(=O)c1cc2ccc(C)cc2nc1C,test_scaffolds
O=C(Cn1cnc2ncccc2c1=O)NC1CCCC1,test_scaffolds
CCNC(=O)C(C)NS(=O)(=O)c1cccc2ncccc12,test_scaffolds
CC(CNC(=O)c1cc(C2CC2)on1)N1CCOCC1,test_scaffolds
CC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)c2ccccc2)C1,test_scaffolds
O=C(NCCc1cccc(F)c1)NCC(O)c1cccc(F)c1,test_scaffolds
Cn1cc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)cn1,test_scaffolds
NC(=O)CCN1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
CCn1c(C(=O)Nc2ccc3nc[nH]c(=O)c3c2)cc2ccccc21,test_scaffolds
O=C1COc2ccc(C(=O)N(C3CC3)C3CCc4ccccc43)cc2N1,test_scaffolds
CS(=O)(=O)c1ccc(OCCCC(=O)Nc2ccncc2)cc1,test_scaffolds
O=C(Cn1cccn1)NCC1CCN(c2ccc(Cl)cc2)C1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCC(C(=O)NC3CC3)CC2)cc1F,test_scaffolds
O=C(NCc1ccccc1-n1cccn1)C1Cc2ccccc2O1,test_scaffolds
Cc1cnn(CC(=O)NCC2CCN(c3ccc(Cl)cc3)C2)c1,test_scaffolds
Cc1n[nH]cc1CNC(=O)Cc1cc(Cl)ccc1Cl,test_scaffolds
C#CCN(Cc1ccc(C)cc1)C(=O)c1cccc(N2CCNC2=O)c1,test_scaffolds
CCCC1CCc2nc(NC(=O)c3ccc(=O)n(C)n3)sc2C1,test_scaffolds
O=C(Nc1cc(C2CC2)n[nH]1)c1cnc2c(cnn2C2CCCC2)c1,test_scaffolds
Cc1nc2ccc(C(=O)N3CCC(n4cncn4)CC3)cc2nc1C,test_scaffolds
O=C(CCC1CCCCC1)NCc1noc(-c2cccs2)n1,test_scaffolds
CC(Sc1nnnn1C1CCCC1)C(=O)N(C)C1CCCCC1,test_scaffolds
COc1ccc(-c2noc(=O)n2CC(=O)N(C)C)cc1OC,test_scaffolds
CC(=O)N(C)c1nc(COc2ccc3c(c2)CCCC3=O)cs1,test_scaffolds
COc1ccc(-c2noc(=O)n2CC(=O)N(C)C(C)C)cc1OC,test_scaffolds
CCC1(C)NC(Nc2ccc(F)cc2F)=NC1=O,test_scaffolds
COc1ccc(-c2noc(=O)n2CC(=O)N(C)CCC#N)cc1OC,test_scaffolds
C=CCNC(=O)Cn1c(-c2ccccc2C)noc1=O,test_scaffolds
CCCNC(=O)Cn1c(-c2ccc(OC)c(OC)c2)noc1=O,test_scaffolds
O=C(NCc1ccc(-n2cnc3ccccc32)nc1)C1CCCC1,test_scaffolds
CCC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O,test_scaffolds
O=C(CSc1nnnn1CC(F)(F)F)NCc1ccccc1,test_scaffolds
COc1ccc(-c2noc(=O)n2CC#N)cc1OC,test_scaffolds
C=C(C)Cn1c(-c2ccc(OC)c(OC)c2)noc1=O,test_scaffolds
CNC(=O)Cn1c(-c2ccc(OC)c(OC)c2)noc1=O,test_scaffolds
Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NC1(C)CCCC1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCNc2ccc3nccnc3n2)cc1,test_scaffolds
O=C(NCc1noc(-c2ccccc2)n1)c1cc(F)cc(F)c1,test_scaffolds
O=C(COc1nc(-c2ccccc2Cl)no1)N1CCOCC1,test_scaffolds
Clc1ccccc1-c1noc(OCc2ccccn2)n1,test_scaffolds
CCN(Cc1ccc(O)cc1)C(=O)NCc1ccc(F)cc1,test_scaffolds
CC1CCN(C(=O)COc2cc(Cl)ccc2C(N)=O)CC1,test_scaffolds
CN(Cc1nc2ccccc2[nH]1)C(=O)CCSc1nnnn1C,test_scaffolds
COC(=O)C(NC(=O)C1CC1)c1ccc(Br)cc1,test_scaffolds
O=C(NC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)c1cccnc1,test_scaffolds
CCn1ccc2cc(NC(=O)C3CCN(c4ncccn4)CC3)ccc21,test_scaffolds
O=C(Cn1c(-c2cnccn2)noc1=O)NCc1ccccc1,test_scaffolds
CCC(Sc1ncc(-c2ccc3c(c2)OCCO3)n1CC)C(N)=O,test_scaffolds
Cc1ccc(C(C)NS(=O)(=O)c2cccc(-n3cnnn3)c2)o1,test_scaffolds
CCCn1cc(NC(=O)Cc2cn(C)c3ccccc23)ccc1=O,test_scaffolds
CCS(=O)(=O)N1CCC(C(=O)NCC(=O)N2CCCCC2)CC1,test_scaffolds
CC(NC(=O)CC1C=CCC1)c1nc(-c2ccc(F)cc2)no1,test_scaffolds
O=C(CSc1nnnn1CC(F)(F)F)NCc1ccccc1F,test_scaffolds
COc1cc(CN(C)C(=O)NCc2nccs2)ccc1SC,test_scaffolds
O=C(NCCc1cccs1)NCC(O)c1cccc(F)c1,test_scaffolds
O=C(Cc1coc(-c2ccccc2)n1)Nc1ccc(-c2nnco2)cc1,test_scaffolds
CC1CN(C(=O)NCc2nc(-c3ccccc3)cs2)CCO1,test_scaffolds
O=C(Nc1cccc(-c2ccc(=O)[nH]n2)c1)c1ccco1,test_scaffolds
OCCOc1cc(F)ccc1NCc1nc(-c2cccs2)no1,test_scaffolds
O=C(Nc1ccc(-c2nnco2)cc1)c1cc(C2CC2)on1,test_scaffolds
CCCC1CCc2nc(NC(=O)C3CCN(C(C)=O)CC3)sc2C1,test_scaffolds
O=C(Nc1cccnc1-n1cncn1)c1cc(-c2ccccc2)on1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N2CCCC2)c(Cl)c1,test_scaffolds
CCCc1n[nH]c(SCc2ccn(-c3ccccc3)n2)n1,test_scaffolds
CCc1noc(CNc2ccc(C(=O)N3CCCC3)cc2C)n1,test_scaffolds
O=c1onc(-c2ccccn2)n1Cc1ncc(-c2ccccc2)o1,test_scaffolds
O=C(NCC(=O)N1CCOCC1)Nc1ccc(Br)cc1,test_scaffolds
COc1ccc(OC)c(-n2nnnc2SC(C)C(=O)NC2CC2)c1,test_scaffolds
CCCn1c(-c2ccc(OC)c(OC)c2)noc1=O,test_scaffolds
COc1ccc(-c2noc(=O)n2CCOC(C)C)cc1OC,test_scaffolds
C=CCNC(=O)Cn1c(-c2ccc(OC)c(OC)c2)noc1=O,test_scaffolds
CCN(C(C)=O)c1nc(COc2ccc3c(c2)CCCC3=O)cs1,test_scaffolds
CCCc1n[nH]c(SCC(=O)c2cc(C)ccc2OC)n1,test_scaffolds
O=C(NCC(O)c1ccccc1C(F)(F)F)c1cnccn1,test_scaffolds
CC1CCCCC1NC(=O)Cn1c(-c2ncccn2)noc1=O,test_scaffolds
CC1CCCC(C)N1C(=O)COc1cc(Cl)ccc1C(N)=O,test_scaffolds
O=C(Cn1c(-c2cnccn2)noc1=O)NCc1ccccc1F,test_scaffolds
CC1CCCN(C(=O)COc2cc(Cl)ccc2C(N)=O)C1,test_scaffolds
Cc1cc(C(=O)NCC(c2ccc(Cl)cc2)N2CCOCC2)on1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(C(=O)NC(C)(C)C)cc2)s1,test_scaffolds
O=C(NCCc1ccccc1F)NCC(O)c1cccc(F)c1,test_scaffolds
CCc1noc(C)c1C(=O)N1CCC(NC(=O)c2cccnc2)CC1,test_scaffolds
Cn1ccc(NC(=O)c2nc(S(C)(=O)=O)n3ccccc23)n1,test_scaffolds
Cn1cc(C(=O)NCC2CCN(C(=O)Nc3nccs3)CC2)cn1,test_scaffolds
C=CCN(CC(F)(F)F)C(=O)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
Cc1ccccc1-c1noc(=O)n1CC(=O)N(CCC#N)CCC#N,test_scaffolds
CNc1snc(C)c1C(=O)NCCC(=O)NCc1ccccc1,test_scaffolds
N#CCCN(CCC#N)C(=O)COc1ccc2c(c1)CCCC2=O,test_scaffolds
CC(C)Oc1ccccc1CC(=O)N(C)Cc1cccc(O)c1,test_scaffolds
CC1CCCCN1C(=O)COc1cc(Cl)ccc1C(N)=O,test_scaffolds
O=C(Cn1c(-c2ccccn2)noc1=O)NC1CCCCCC1,test_scaffolds
O=C(NCc1noc(-c2ccccc2)n1)c1ccc(F)cc1Cl,test_scaffolds
O=C(Cn1c(-c2ncccn2)noc1=O)NC1CCCCC1,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)OCc3ccc(F)cc3)cc21,test_scaffolds
Cc1nn(Cc2ccn(-c3cccc(F)c3)n2)c(=O)c(C#N)c1C,test_scaffolds
O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)c1csnn1,test_scaffolds
CCN(CC)C(=O)CN1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
O=C(CC1(C(=O)NC2CCCC2)CCCC1)N1CCOCC1,test_scaffolds
COc1ccc(C2CCCN2C(=O)Cc2c(C)n[nH]c2C)c(OC)c1,test_scaffolds
CC(C)C(CNc1ncc(C#N)cc1Cl)N1CCOCC1,test_scaffolds
CCOC(=O)N(C)C1CCN(C(=O)C(C)Oc2ccccc2)CC1,test_scaffolds
CC(C)C(Sc1nnnn1C(C)(C)C)C(=O)NCc1cccnc1,test_scaffolds
CC(NC(=O)C1CC1c1cccc(Br)c1)c1ccncc1,test_scaffolds
CC(Cc1cccc(F)c1)C(=O)NC(C)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
COc1nc(C(=O)Nc2ccc(-n3cncn3)nc2)cc2ccccc12,test_scaffolds
CC(=O)Nc1nc(CSc2nnnn2CC(F)(F)F)cs1,test_scaffolds
CN(Cc1ccccn1)S(=O)(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
Cc1ccc2ncn(Cc3nc(-c4ccsc4)oc3C)c(=O)c2c1,test_scaffolds
O=C(Cn1cnc2ccsc2c1=O)c1ccc2c(c1)OCCO2,test_scaffolds
Fc1ccc(C2(CNCc3cnc4ccnn4c3)CC2)cc1,test_scaffolds
Cn1ccnc1SCCNC(=O)Nc1cccc(Cl)c1,test_scaffolds
COc1nc(C(=O)NCCCN2CCCC2=O)cc2ccccc12,test_scaffolds
COCCn1c(-c2ccc(OC)c(OC)c2)noc1=O,test_scaffolds
Cc1cc(NC(=O)Cn2nnc(-c3ccc(F)c(C)c3)n2)no1,test_scaffolds
O=C(Cn1cncn1)NCC1(c2cccc(Br)c2)CCC1,test_scaffolds
Cc1oc(-c2ccsc2)nc1Cn1cnc2ccccc2c1=O,test_scaffolds
O=C(NCCn1cnc2ccccc21)c1ccccc1Cl,test_scaffolds
CC(OCC1CCCO1)C(=O)NC(C)c1cc(F)ccc1F,test_scaffolds
Cc1cc(CNC(=O)C(C)OCC2CCCO2)ccc1F,test_scaffolds
COc1ccc(CC2CCN(C(=O)CC3CCCO3)CC2)cc1,test_scaffolds
COc1c(C)cnc(CN(C)C(=O)CC2CCCC2)c1C,test_scaffolds
O=C(CCNS(=O)(=O)c1cccc(F)c1)Nc1ccncc1,test_scaffolds
CCc1noc(C)c1C(=O)NCc1ccccc1N1CCOCC1,test_scaffolds
CC(Cn1cccn1)NC(=O)C(C(C)C)N1CC(C)OC(C)C1,test_scaffolds
CCc1noc(CSc2nncn2C(C)C)n1,test_scaffolds
COc1ccc(CC2CCN(C(=O)C(C)n3cncn3)CC2)cc1,test_scaffolds
CNC(=O)c1ccc(CN(C)c2ncccn2)cc1,test_scaffolds
Cn1ccnc1C(=O)c1ccc(NC(=O)C2(C#N)CCCC2)cc1,test_scaffolds
Cn1ccnc1SCCNC(=O)Nc1cccc(F)c1,test_scaffolds
NS(=O)(=O)CCNC(=O)c1ccc(Sc2ccccn2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N=c2[nH]cc(C)s2)cc1C,test_scaffolds
COc1ccccc1S(=O)(=O)N=c1[nH]c(C)c(C)s1,test_scaffolds
CC(=O)NCC1CCN(S(=O)(=O)c2cccc3ncccc23)CC1,test_scaffolds
CCN(CC)c1ccc(C(=O)NCCC(=O)N2CCCCC2)cn1,test_scaffolds
Cc1cccc(OC(F)F)c1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
Cc1cc(NC(=O)COCc2ccccc2)n(CCC#N)n1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2sccc2-n2cccc2)c(=O)[nH]1,test_scaffolds
Cc1nnc2ccc(NC3CCSc4ccccc43)nn12,test_scaffolds
COc1ccc(C(=O)C(C)Sc2nc(C)n[nH]2)cc1OC,test_scaffolds
Cn1cnnc1CNC(=O)c1ccc(N2CCc3ccccc3C2)cc1,test_scaffolds
CCN(CC1CCOC1)C(=O)c1ccc(NC(=O)C2CC2C)cc1,test_scaffolds
COc1cc(CNCc2c(C)nn(C)c2Oc2ccccc2)ccn1,test_scaffolds
COC(=O)CC(NS(=O)(=O)N1CCOCC1)c1ccccc1,test_scaffolds
CCC(C)C(=O)C(C#N)c1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)Nc2cc3[nH]ncc3cc2C)c1,test_scaffolds
COc1ccc(-c2csc(C(C#N)C(=O)C(C)C)n2)cc1,test_scaffolds
COc1ccncc1NC(=O)C1(c2ccc(F)cc2)CCC1,test_scaffolds
COc1ccc(-c2csc(C(C#N)C(=O)CC3C=CCC3)n2)cc1,test_scaffolds
O=C(CNc1ccc(F)cc1OCCO)NC1CCCCCC1,test_scaffolds
Cn1nccc1C1CCN(C(C(=O)NC2CC2)c2ccccc2)CC1,test_scaffolds
O=C(Nc1cccnc1N1CCCCC1)c1cc(C2CC2)[nH]n1,test_scaffolds
COc1cccc(C(=O)N2CCCc3c2cccc3S(C)(=O)=O)c1,test_scaffolds
O=C(COc1ccc(C(=O)NC2CCCC2)cc1)NCc1ccco1,test_scaffolds
COc1nc(C(=O)N2CCN(C(=O)N(C)C)CC2)cc2ccccc12,test_scaffolds
COCCOCCC(=O)N=c1[nH]c2ccccc2n1C1CCCCC1,test_scaffolds
CCN(C(=O)c1ccn(C)c(=O)c1)C1CCCCC1,test_scaffolds
Cc1ccccc1OCCCC(=O)N1CCOCC1,test_scaffolds
CCSc1ccccc1NC(=O)NCCC1CCCO1,test_scaffolds
O=C(CCOCc1ccccc1)Nc1nnc(-c2ccccn2)[nH]1,test_scaffolds
COC(=O)Nc1ccc(NC(=O)NCCC2CCCO2)cc1,test_scaffolds
COc1ccc(C)cc1-n1nnnc1SCCn1cncn1,test_scaffolds
CCCN(CC(=O)OC)S(=O)(=O)c1cccc2ncccc12,test_scaffolds
CC(C#N)CN(C)C(=O)C1CCCCN1C(=O)c1ccco1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)NCCC(=O)N(C)C)cs2)o1,test_scaffolds
CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC1CCCC1,test_scaffolds
CCCCC(=O)C(C#N)c1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)Nc1ccc(F)cc1F,test_scaffolds
O=c1c2sccc2ncn1CC(O)c1ccc2c(c1)OCO2,test_scaffolds
CC(CC(=O)NCCC(=O)N1CCN(c2ccccc2)CC1)C1CC1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NC(C)c3cccc(OC(C)C)c3)cc12,test_scaffolds
CC(Cc1cccc(Cl)c1)NC(=O)CNC(=O)NC1CC1,test_scaffolds
Cc1cnc(C(=O)NCC(O)c2ccccc2C(F)(F)F)cn1,test_scaffolds
CCCS(=O)(=O)NC1CCN(C(=O)Nc2ccccn2)C1,test_scaffolds
CC(C)CCNC(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
O=C(C1CC1c1cccc(Cl)c1)N1CCCC1c1ccccn1,test_scaffolds
CCOc1ccccc1NC(=O)NC1CCCCC1O,test_scaffolds
COc1ccccc1-c1nc(NC(=O)CC(C)C2CC2)n[nH]1,test_scaffolds
O=C(NCc1cc[nH]n1)c1sccc1-c1ccc(F)cc1,test_scaffolds
O=C(NCCNc1ncccn1)c1sccc1-c1ccc(F)cc1,test_scaffolds
Oc1ccc(-c2csc(Nc3cccnc3)n2)c(O)c1,test_scaffolds
NS(=O)(=O)c1ccc(-c2nc(-c3ccc(O)cc3O)cs2)cc1,test_scaffolds
CN(C)C(=O)Cc1nc(-c2ccc(S(N)(=O)=O)cc2)cs1,test_scaffolds
COc1ccc(C)cc1-c1csc(CC(=O)N(C)C)n1,test_scaffolds
CS(=O)(=O)c1ccc(-c2csc(Nc3cccnc3)n2)cc1,test_scaffolds
CC(=O)c1cccc(OC(C)C(=O)N2CC(C(N)=O)CCC2C)c1,test_scaffolds
COCCCNC(=O)CN(C)C(=O)c1cc(C)nc2ccccc12,test_scaffolds
Cc1cc(NC(=O)c2cccc(Cn3nc(C)cc3C)c2)n(C)n1,test_scaffolds
COc1ccccc1CCNC(=O)NCC(O)c1cccc(F)c1,test_scaffolds
NC(=O)Cn1cc(NC(=O)C2(c3ccccc3)CCC2)cn1,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)NCC1Cc2ccccc21,test_scaffolds
NC(=O)c1ccc(C(=O)N=c2sccn2Cc2ccccc2)cc1,test_scaffolds
CCCc1n[nH]c(SCc2nnc(Cc3ccccc3)o2)n1,test_scaffolds
CC(=O)N1CCCN(C(=O)CCOc2ccc(C(C)C)cc2)CC1,test_scaffolds
CC(NC(=O)c1ccoc1)C(=O)N1CCOCC1(C)C,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)N3CCCC3c3cccn3C)cc12,test_scaffolds
COCCC(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCCOc3cccc(Cl)c3)cc12,test_scaffolds
Cn1cc(CC(=O)NCc2ccc(C(N)=O)cc2)c2ccccc21,test_scaffolds
CCCCCC(=O)C(C#N)c1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
COc1ccc(OCCN(C)C(=O)Nc2ccn(C)n2)cc1,test_scaffolds
COc1ccccc1-c1nc(-c2ccc(S(N)(=O)=O)cc2)cs1,test_scaffolds
COCc1cccc(CNC(=O)c2cnc3[nH]nc(C)c3c2)c1,test_scaffolds
O=C(NCCNC(=O)c1ccccc1F)NCCc1cccnc1,test_scaffolds
Cc1nnc(CN2CCN(c3oc(C4CC4)nc3C#N)CC2)n1C,test_scaffolds
O=C(Nc1ccccc1)N1CCC(c2nc(-c3ccccn3)no2)CC1,test_scaffolds
COc1ccc(OC)c(C(=O)NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
Cc1cc(CN(C)C(=O)C2CC2c2ccc(Br)cc2)no1,test_scaffolds
Cn1cc(C(=O)N2CC=C(c3cccc4ccccc34)CC2)cn1,test_scaffolds
Cc1oc(-c2ccsc2)nc1Cn1cnc2cc(F)ccc2c1=O,test_scaffolds
CCCC(=O)NC1CCCN(C(=O)C(C)Oc2ccccc2)C1,test_scaffolds
CNS(=O)(=O)Cc1ccc(CNc2ncccn2)cc1,test_scaffolds
CN(C)C(=O)C(NC(=O)c1cccc2[nH]ncc12)c1ccccc1,test_scaffolds
CCNC(=O)C(C)NC(=O)C1(c2ccc(OC)cc2)CCCC1,test_scaffolds
COC(=O)N(C)c1ccccc1C(=O)OCc1noc(C2CC2)n1,test_scaffolds
N#Cc1ccc(N2CCCC(C(=O)NC3CC3)C2)c(F)c1,test_scaffolds
O=C(Nc1ccc(N2CCCC2)cn1)C(c1ccccc1)n1cccn1,test_scaffolds
CC(C)C(NC(=O)c1cccs1)C(=O)NCc1cc[nH]c(=O)c1,test_scaffolds
CC(C)c1nc(-c2ccc(S(N)(=O)=O)cc2)cs1,test_scaffolds
COC(=O)c1ccc(N2CCN(C(=O)C3CCCO3)C(C)C2)cc1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)c3ccc4nncn4c3)n2)cc1,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)N(C)Cc3ccc(C)o3)ccc21,test_scaffolds
CCN(C)c1ccc(C(=O)OCc2nc(C)c(C)o2)cc1,test_scaffolds
COc1ccc(C(=O)Nc2ccn(CCc3ccncc3)n2)c(O)c1,test_scaffolds
O=C(Nc1ccn(CCc2ccncc2)n1)c1ccccc1O,test_scaffolds
Cc1n[nH]c(-c2ccc(NC(=O)NCCc3ccc(F)cc3)cc2)n1,test_scaffolds
Cc1ccc(C(=O)Nc2ccn(CCc3ccncc3)n2)c(O)c1,test_scaffolds
CCNC(=O)CN(CC)S(=O)(=O)c1cccc2ncccc12,test_scaffolds
Cc1ccnn1-c1cccc(NC(=O)Cn2cccnc2=O)c1,test_scaffolds
CCOc1ncccc1C(=O)NCCC(=O)Nc1ccc(C)cn1,test_scaffolds
Cc1ccc2c(CCNC(=O)CNC(=O)c3ccccc3)c[nH]c2c1,test_scaffolds
Cc1ccc(O)c(C(=O)Nc2ccn(CCc3ccncc3)n2)c1,test_scaffolds
CCOc1cccc(C(=O)Nc2ccn(CCc3ccncc3)n2)c1,test_scaffolds
CC(C)Oc1ccccc1NC(=O)C(C)OCC1CCCCO1,test_scaffolds
CCOC1CCN(C(=O)C(C)Oc2ccc(F)c(F)c2)CC1,test_scaffolds
CCN(CC(=O)N(C)C)C(=O)c1ccc(Sc2ccccn2)cc1,test_scaffolds
CC(C)c1cc(NC(=O)CNC(=O)OCc2ccccc2)[nH]n1,test_scaffolds
O=C(Cc1ccc(N2CCCC2=O)cc1)Nc1ccccn1,test_scaffolds
C#CCNC(=O)c1ccccc1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
COc1cccnc1NC(=O)CCc1c(C)nc2cc(O)nn2c1C,test_scaffolds
N#Cc1cccnc1NCCNC(=O)C1CC1c1cccc(Cl)c1,test_scaffolds
Cc1cc(NC(=O)CCn2nnc(-c3ccc(F)c(C)c3)n2)no1,test_scaffolds
CCc1cccc(C)c1NC(=O)NCC(O)c1cccc(F)c1,test_scaffolds
Cc1ccc(CC(=O)N2CCN(Cc3nc(C4CC4)no3)CC2)cc1,test_scaffolds
CC(NC(=O)CS(=O)(=O)c1ccc(Cl)cc1)c1cccnc1,test_scaffolds
COc1ccc2c(CC(=O)N(C)Cc3ccc(C)o3)cc(=O)oc2c1,test_scaffolds
CCN(CC(=O)N(Cc1cnn(C)c1)C(C)C)c1ccccc1,test_scaffolds
CC(NC(=O)c1ccnc(NC2CC2)c1)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
Cc1ccc(C(=O)Nc2ccn(CCc3ccncc3)n2)cc1,test_scaffolds
Cc1nnc(SCc2cccc3c2OCCO3)n1CC(=O)N(C)C,test_scaffolds
O=C(NCc1noc(-c2ccccc2)n1)c1cccc(F)c1,test_scaffolds
COc1ccc(-c2noc(=O)n2CCCn2cncn2)cc1OC,test_scaffolds
Cc1cc2ccccc2n1CC(=O)N(CCC#N)Cc1cccnc1,test_scaffolds
COc1cc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)ccc1O,test_scaffolds
CN(C)c1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cn1,test_scaffolds
O=C(COc1ccc(Cl)cc1)NCC1CN2CCCC2CO1,test_scaffolds
Cc1cc(C(=O)N2CCCC2)ccc1NCc1nc(CC(C)C)no1,test_scaffolds
Cc1ccc(C(C)NC(=O)C2CCOCC2)s1,test_scaffolds
CCc1sc(C(=O)Nc2ccn(Cc3ccccn3)n2)cc1C,test_scaffolds
O=C(NCC(O)c1cccc(F)c1)Nc1ccccc1C(F)(F)F,test_scaffolds
Cc1cc(C(=O)N2CCCC2)ccc1NCc1nc(C(C)C)no1,test_scaffolds
CN(CCCc1cc(-c2ccccc2)no1)C(=O)c1ccccc1,test_scaffolds
O=C(Nc1ccc(-n2cccn2)nc1)c1cnn(-c2ccccc2F)c1,test_scaffolds
COc1ccc(C(C)=O)cc1CN(C)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
Cc1ccc(-c2nnco2)cc1NC(=O)C1CC(=O)N(C(C)C)C1,test_scaffolds
O=C1C(Nc2ncnc3[nH]cnc23)CCN1Cc1ccccc1,test_scaffolds
O=C(Cc1cccc(F)c1)NCCNC(=O)c1cn2cccnc2n1,test_scaffolds
CN(C1CCN(C(=O)c2ccc3[nH]nnc3c2)CC1)S(C)(=O)=O,test_scaffolds
COc1ccc(CN2CC(C(=O)NCc3cccs3)CC2=O)cc1,test_scaffolds
O=C(CCNC(=O)c1cc(=O)c2ccccc2[nH]1)NCc1ccccc1,test_scaffolds
O=C(c1ccnc(-n2cncn2)c1)N(Cc1ccsc1)C1CC1,test_scaffolds
CN(CCCc1cc(-c2ccccc2)no1)C(=O)c1cccc(C#N)c1,test_scaffolds
COC(=O)C(c1ccc(F)cc1)N1CCN(CC(=O)NC2CC2)CC1,test_scaffolds
Cn1cc(CCNC(=O)c2cnn(-c3ccccc3Cl)c2)cn1,test_scaffolds
CN(C)c1ncc(CNCc2ccccc2Cn2ccnc2)s1,test_scaffolds
Cc1cccc(OCCN(C)C(=O)c2cc(C3CC3)on2)c1,test_scaffolds
COCc1cccc(C(=O)NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
COCC(C)c1nc(-c2ccc(NC(=O)C(C)C)cc2)cs1,test_scaffolds
O=C(CCc1ccco1)NCc1ccc(Oc2cccc(F)c2)nc1,test_scaffolds
CN(Cc1cccc(O)c1)C(=O)c1csc(-c2ccccn2)n1,test_scaffolds
O=C(NC1CCCN(c2ncccn2)C1)c1ccnc(-n2ccnc2)c1,test_scaffolds
COc1ccc(OCC(=O)NCCc2nc3c(s2)CCCC3)cc1,test_scaffolds
Cc1oc(C)c(C(=O)Nc2ccc3ncccc3c2)c1C,test_scaffolds
Cc1oc(-c2ccccc2)nc1COc1cccc(C(N)=O)c1,test_scaffolds
CCc1nnsc1C(=O)N=c1[nH]c2cc(Cl)ccc2n1C,test_scaffolds
CC(C)(C)C(=O)NCCCC(=O)Nc1ccc2ncccc2c1,test_scaffolds
Cc1ccc(C(=O)NCCCNC(=O)c2cccc(O)c2)cn1,test_scaffolds
N#Cc1ccc(OCC(=O)NCCc2nc3c(s2)CCCC3)cc1,test_scaffolds
O=C(COc1ccccc1)NCCc1nc2c(s1)CCCC2,test_scaffolds
O=C(Cc1cccc(C(F)(F)F)c1)Nc1cccnc1-n1cncn1,test_scaffolds
Cc1ccc2c(CCNC(=O)c3ccn(C)c(=O)c3)c[nH]c2c1,test_scaffolds
O=C(Nc1nc[nH]n1)c1nnn(-c2ccccc2)c1C1CC1,test_scaffolds
O=C(CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)NC1CC1,test_scaffolds
N#CCCCn1c(-c2cccc(Br)c2)noc1=O,test_scaffolds
Cc1nc(S(=O)(=O)NCC2(c3ccccc3)CCCCC2)cn1C,test_scaffolds
Cc1csc(=NS(=O)(=O)c2cccc(F)c2F)[nH]1,test_scaffolds
Cc1noc(C)c1NC(=O)c1ccc(OC(F)(F)F)cc1,test_scaffolds
NC(=O)Nc1cccc(CNC(=O)C2CCCN(C(=O)C3CC3)C2)c1,test_scaffolds
CCOCc1cccc(CNC(=O)C2CCCN(C(=O)C3CC3)C2)c1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N2CCOCC2(C)C)c1C,test_scaffolds
O=C(Nc1cccc(C(=O)NC2CC2)c1)NC1CCCCC1O,test_scaffolds
CCNS(=O)(=O)c1ccc(C)c(C(=O)Nc2c(C)noc2C)c1,test_scaffolds
O=C(Nc1cccc(-n2ccnc2)c1)c1ccnc(-n2ccnc2)c1,test_scaffolds
CN(C)c1cccc(C(=O)Nc2ccn(CCc3ccncc3)n2)c1,test_scaffolds
COc1ccccc1-c1cc(NC(=O)c2ccccn2)[nH]n1,test_scaffolds
CN(C)c1ccc(C(=O)Nc2ccn(CCc3ccncc3)n2)cc1,test_scaffolds
O=C(Nc1ccn(CCc2ccncc2)n1)c1ccccc1Cl,test_scaffolds
CC(C)(C)C(NC(=O)C1CCOCC1)c1cccs1,test_scaffolds
CC(Nc1ccc(F)cc1)C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCOc1ncccc1CNC(=O)CNC(=O)c1ccsc1,test_scaffolds
O=C(CC1CCCO1)NCCN1CCCc2ccccc21,test_scaffolds
O=C(Nc1cccc(F)c1)NC(Cc1ccccc1)C(=O)NC1CC1,test_scaffolds
OC(CNc1ncnc2ccccc12)c1ccccc1F,test_scaffolds
O=C(NCc1ccc(-n2ccnc2)cc1)c1ccnc(-n2ccnc2)c1,test_scaffolds
O=c1c(C(F)(F)F)cccn1Cc1nnc(Cc2ccccc2)o1,test_scaffolds
O=c1c2sccc2ncn1Cc1nnc(Cc2ccccc2)o1,test_scaffolds
CC(=O)c1cccc(NC(=O)NCC(O)c2cccc(F)c2)c1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)Nc1cccnc1-n1cncn1,test_scaffolds
Cc1ccc2c(CC(=O)Nc3cccnc3-n3cncn3)coc2c1C,test_scaffolds
Cc1noc(CCCC(=O)NCC(C)(C)c2ccccc2F)n1,test_scaffolds
Cc1ccc2c(CCNC(=O)Cc3cn4ccsc4n3)c[nH]c2c1,test_scaffolds
COc1ccccc1OCC(=O)NCCc1nc2c(s1)CCCC2,test_scaffolds
Cc1noc(C)c1NC(=O)c1cc(F)c(Cl)cc1Cl,test_scaffolds
O=C(NCCc1coc(-c2ccccc2)n1)c1n[nH]c2ccccc12,test_scaffolds
CN(CCCc1cc(-c2ccccc2)no1)C(=O)c1ccc(C#N)cc1,test_scaffolds
O=C(Nc1ccccn1)Nc1ccn(Cc2cccnc2)n1,test_scaffolds
CC(C)(C)c1nc(-c2ccc(S(N)(=O)=O)cc2)cs1,test_scaffolds
CC(O)CN(CC(=O)Nc1sccc1C(N)=O)c1ccccc1,test_scaffolds
Cc1nc(CNC(=O)c2cnn(-c3ccccc3Cl)c2)cs1,test_scaffolds
COc1cc(C(C)=O)ccc1OCCCC(=O)N1CCOC(C)(C)C1,test_scaffolds
CC(C)C(C)(C#N)NC(=O)COc1ccc2c(c1)CCCC2=O,test_scaffolds
Cc1cc(C(=O)NCCOc2ccccc2-c2ccccc2)n(C)n1,test_scaffolds
O=C(Nc1ccn(Cc2ccccn2)n1)c1cnc2ccccc2n1,test_scaffolds
CCc1nc(NC(=O)C(C)c2c(C)nn(C)c2C)sc1C,test_scaffolds
Cn1c(=O)n(C)c2cc(NC(=O)CCc3cc(F)ccc3F)ccc21,test_scaffolds
Cc1noc(C)c1NC(=O)c1ccc(F)c(F)c1,test_scaffolds
Cc1nc(C(C)(C)C)sc1C(=O)Nc1ccn(C)n1,test_scaffolds
Cc1nccc(C(=O)Nc2cnn(Cc3cn4ccccc4n3)c2)n1,test_scaffolds
COc1cc(CN(C(=O)Nc2cccc(F)c2)C2CC2)ccc1O,test_scaffolds
Cc1cc(NC(=O)NCC(=O)Nc2cccc3cccnc23)no1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCc2cccc(N(C)C)c2)c1C,test_scaffolds
O=C(NC1CCN(c2ncnc3ccsc23)CC1)c1cccnc1,test_scaffolds
COc1ccccc1-c1nc(C(=O)NCc2nc(C)cs2)cs1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)NCc1cccc(N(C)C)c1,test_scaffolds
Cc1cccc(C)c1OCC(=O)NCC1CN2CCCC2CO1,test_scaffolds
O=C(NCc1ccc2c(c1)CCC2)c1csnn1,test_scaffolds
Cc1nc(C(C)(C)C)sc1C(=O)NCC1CC1,test_scaffolds
CCCc1noc(CCC(=O)N(C)Cc2ccsc2)n1,test_scaffolds
COc1ccccc1-c1nnc(SCCCN2CCCC2=O)n1C,test_scaffolds
O=C(CNC(=O)NCc1cccnc1)NC1CCCCC1,test_scaffolds
CC(C)N(Cc1cnn(C)c1)C(=O)CNc1ccccc1Cl,test_scaffolds
Cc1cnc(NC(=O)CNC(=O)c2cc(-c3ccccc3)on2)s1,test_scaffolds
CC(CCNC(=O)c1ccc(S(C)(=O)=O)cc1)c1ccccc1,test_scaffolds
N#Cc1c(F)cccc1N1CCCC(C(=O)Nc2nncs2)C1,test_scaffolds
O=C(NCCCNC(=O)C1CCCC1)c1cccc(O)c1,test_scaffolds
O=C(NCCCNC(=O)c1cccc(O)c1)Nc1ccc(F)cc1F,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cccc(-c2nccs2)c1,test_scaffolds
O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)C1CCC1,test_scaffolds
O=C(CNC(=O)NCc1ccco1)Nc1ccc[nH]c1=O,test_scaffolds
COC(=O)CC(NC(=O)c1cccn1C)c1ccccc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N(C1CC1)C1CCCc2ccccc21,test_scaffolds
O=C(NCCCC(=O)N1CCCC(n2cccn2)C1)c1ccsc1,test_scaffolds
CCNC(=O)CN1CCN(C(C(=O)OC)c2ccc(F)cc2)CC1,test_scaffolds
Cc1cnn(CC(=O)NC2CCN(C(=O)c3ccccc3)CC2)c1,test_scaffolds
Cc1cccc(OCC(=O)N2CCC(N(C)S(C)(=O)=O)CC2)c1,test_scaffolds
O=C(c1ccc(-n2cnnn2)cc1)N(Cc1ccsc1)C1CC1,test_scaffolds
O=C(CCCc1ccccc1)N1CCN(C(=O)CC2C=CCC2)CC1,test_scaffolds
COCCNC(=O)c1oc2ccccc2c1CSc1ncccn1,test_scaffolds
Cc1cc(NCCCNc2ccccc2)nc(-c2cccnc2)n1,test_scaffolds
CS(=O)(=O)N1CCC(CNC(=O)c2ccc[nH]c2=O)CC1,test_scaffolds
CCN(C(=O)c1ccc(-c2ccco2)[nH]c1=O)C1CCCCC1,test_scaffolds
CS(=O)(=O)c1cccc(OCc2coc(-c3cccc(F)c3)n2)c1,test_scaffolds
Cc1n[nH]c(SCc2ccn(-c3ccccc3)n2)n1,test_scaffolds
Cn1ccc(C(=O)N2CC=C(c3cccc4ccccc34)CC2)cc1=O,test_scaffolds
O=C(NCCn1cnc2ccccc21)c1ccc(F)cc1,test_scaffolds
CC1CN(C(=O)CSc2cccc3cccnc23)CCO1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)CNc1cccc(Cl)c1Cl,test_scaffolds
CN(C)c1cccc(CNC(=O)C2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
O=C(NCCc1cc(F)cc(F)c1)c1ccccc1-n1cnnn1,test_scaffolds
C=CCN(CC(F)(F)F)C(=O)c1ccc2ccccc2n1,test_scaffolds
CC(OCC1CC1)C(=O)NC(c1ccc(F)cc1)C1CCCO1,test_scaffolds
c1ccc(OCCCSc2nnnn2-c2ccccc2)cc1,test_scaffolds
O=C(CCc1ccccc1)Nc1cccnc1-n1cncn1,test_scaffolds
CCOC(=O)Nc1ccc(NC(=O)N(C)CC2CCCO2)cc1,test_scaffolds
COC(=O)c1ccc(NCCNc2ncc(Cl)cc2Cl)nn1,test_scaffolds
CCc1ccsc1C(=O)N1CCC(NC(=O)c2cccnc2)CC1,test_scaffolds
Cn1cc(NC(=O)C2CC2c2ccc(Br)cc2)cn1,test_scaffolds
COc1ccccc1S(=O)(=O)Nc1cccc(-n2nccc2C)c1,test_scaffolds
O=C(C1CCCO1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1,test_scaffolds
O=C(CCc1nc2ccccc2[nH]1)Nc1ccn(Cc2ccccn2)n1,test_scaffolds
Cc1csc(-c2ccc(C(=O)NCc3csc(C)n3)cc2)n1,test_scaffolds
O=C(Cc1c(Cl)cccc1Cl)Nc1cccnc1-n1cncn1,test_scaffolds
Cc1cccc(OCC(O)CNC(=O)Nc2cc(C)on2)c1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCCC2c2ccccn2)cc1F,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCCC2c2ccc(O)cc2)cc1,test_scaffolds
CNC(=O)c1cccc(NC(=O)NCC2CCCO2)c1C,test_scaffolds
CNC(=O)c1cccc(NC(=O)NC2CCCC(C)C2)c1,test_scaffolds
COc1ccc(NC(=O)N2CCCC2c2cccn2C)cn1,test_scaffolds
CCOC(=O)C1CCN(C(=O)CSc2nc(C)cs2)CC1,test_scaffolds
CCOC(=O)CCNC(=O)C1CCCCN1C(=O)c1ccco1,test_scaffolds
CC(Nc1cccc(C(N)=O)c1)c1nc(-c2cccs2)no1,test_scaffolds
CCN(CCc1ccccc1)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1C,test_scaffolds
COc1ccnc(N2CCC(CNC(=O)c3cnn(C)c3)CC2)n1,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1ccc(C(=O)NC(C)(C)C)cc1,test_scaffolds
Cn1cccc1-c1csc(NC(=O)C2CCOCC2)n1,test_scaffolds
CCC(O)CN(CC(=O)Nc1sccc1C#N)c1ccccc1,test_scaffolds
CC(C)N(Cc1cnn(C)c1)C(=O)c1ccnc(-n2ccnc2)c1,test_scaffolds
O=C(CCc1ccccc1)N1CC(n2cncn2)C1,test_scaffolds
NC(=O)Cn1c(-c2cccc(Br)c2)noc1=O,test_scaffolds
CCCNC(=O)Cn1c(-c2cccc(Br)c2)noc1=O,test_scaffolds
CCN(CC)C(=O)Cn1c(-c2ccc(OC)c(OC)c2)noc1=O,test_scaffolds
COc1ccc(-n2ccnc2SCc2cnc(C)s2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1cccnc1-n1cncn1,test_scaffolds
CN(CC(=O)N1CCCC1)C(=O)CNC(=O)OCc1ccccc1,test_scaffolds
CC(Oc1ccc(F)c(F)c1)C(=O)N1CC(C(N)=O)CCC1C,test_scaffolds
Cc1ccc(CNC(=O)NC(C)c2ccc(NC(N)=O)cc2)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2cc(Cl)ccc2C(N)=O)c1C,test_scaffolds
CCc1nc(CN2CCN(c3ncc(C#N)cc3Cl)CC2)cs1,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)Cc1ccccc1O,test_scaffolds
Cc1cc(Br)cc(C)c1NC(=O)N(C)CC1CCCO1,test_scaffolds
Cc1noc(C)c1NC(=O)c1ccc(Cl)cc1,test_scaffolds
O=C(NCCCN1CCCC1=O)c1cn(-c2ccccc2Cl)nn1,test_scaffolds
CC(NC(=O)Nc1cccc(F)c1)C(=O)N1CCCC1,test_scaffolds
CC(=O)c1cccc(NC(=O)NC(C)C(=O)N2CCCC2)c1,test_scaffolds
Cc1noc(C)c1NC(=O)c1ccc(F)cc1Br,test_scaffolds
O=C(Nc1c[nH]ccc1=O)C1CC(=O)N(c2cccc3ccccc23)C1,test_scaffolds
Cc1cc(C)c(C)c(OCCCNC(=O)c2ccnc(C)n2)c1,test_scaffolds
CC(CNC(=O)c1ccnc(-n2ccnc2)c1)CN1CCCC1=O,test_scaffolds
COCc1cccc(C(=O)Nc2c(C)noc2C)c1,test_scaffolds
Cc1noc2ncc(C(=O)Nc3cnn(CC4CCCO4)c3)cc12,test_scaffolds
O=C(CN1CCOC(c2ccccc2)C1)NC1CCCCNC1=O,test_scaffolds
N#Cc1ccc(N2CCN(C(=O)C3CCCCC3)CC2)nc1,test_scaffolds
COCCNC(=O)Cn1c(-c2ccccc2C)noc1=O,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)NCc2ccc(F)c(Cl)c2)C1,test_scaffolds
CC(C)(C)c1noc(CN(Cc2ccco2)C2CC2)n1,test_scaffolds
COCC(=O)NCc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
O=C(Nc1cccc(F)c1)Nc1cnn(CCO)c1,test_scaffolds
O=C(NCc1nccs1)c1cn2ccccc2n1,test_scaffolds
O=C1CCCCN1c1ccc(C(=O)N(Cc2ccccn2)C2CC2)cc1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCc3ccc(OC(C)C)nc3)cc12,test_scaffolds
CN1CC(C(=O)NCCNc2ncc(Cl)cc2Cl)CC1=O,test_scaffolds
CC(C)NC(=O)Nc1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
CCC(NC(=O)c1cc(C(C)=O)cn1C)c1ccc(OC)cc1,test_scaffolds
COc1ccc(C(=O)Nc2c(C)noc2C)cc1OC,test_scaffolds
CC(C)C(NC(=O)CCC1CCCO1)c1nc(-c2ccccc2)no1,test_scaffolds
CCc1nc(C2Nc3ccccc3C(=O)N2CC2CCCO2)cs1,test_scaffolds
CCCOc1cccc(NC(=O)N(C)CC2CCCO2)c1,test_scaffolds
COCCn1c(-c2cccc(Br)c2)noc1=O,test_scaffolds
CC(Oc1cccc(Cl)c1)C(=O)NCC1CN2CCCC2CO1,test_scaffolds
CCc1cccc(NC(=O)N(C)CC2CCCO2)c1,test_scaffolds
Cc1ccc(NC(=O)N(C)CC2CCCO2)c(Br)c1,test_scaffolds
O=C(CNC(=O)NCc1ccccc1F)NCCc1ccccc1,test_scaffolds
COc1ccc(NC(=O)N(C)CC2CCCO2)cc1OC(F)F,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)N1CCC2CCCCC2C1,test_scaffolds
CN(Cc1ccccn1)C(=O)Cc1ccc(-c2ccccc2)cc1,test_scaffolds
COc1ccc(-c2noc(=O)n2CC(=O)NCC(C)C)cc1OC,test_scaffolds
COc1ccc(-c2noc(=O)n2CC(=O)NC(C)C)cc1OC,test_scaffolds
O=C(NCCCNC(=O)c1cccc(O)c1)Nc1ccccn1,test_scaffolds
CCN(CC1CCCO1)C(=O)c1ccc2c(c1)NC(=O)CS2,test_scaffolds
CC(=O)N1CCN(C(=O)c2sccc2-c2ccc(F)cc2)CC1,test_scaffolds
CC(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1,test_scaffolds
O=C(Cc1ccccc1Cl)Nc1cccnc1-n1cncn1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)COCC3CC3)n2)cc1,test_scaffolds
O=C1OCCN1c1ccc(C(=O)N(CC2CCOC2)C2CC2)cc1,test_scaffolds
CN1CCOC(CNC(=O)CCC(=O)c2cccs2)C1,test_scaffolds
COc1ccc(C2(C(=O)NCc3nncn3C)CCCC2)cc1,test_scaffolds
C#CCN(Cc1ccc(C)cc1)C(=O)c1cc2c([nH]c1=O)CCCC2=O,test_scaffolds
O=C(NCCOc1ccccc1)Nc1ccc(-n2cnnn2)cc1,test_scaffolds
Cc1nn(CC(O)c2ccccc2C(F)(F)F)c(=O)c(C#N)c1C,test_scaffolds
COc1ccccc1CCNC(=O)NCC(=O)NC1CCCCC1,test_scaffolds
O=C(CN1CCc2ccccc21)Nc1cccnc1,test_scaffolds
CC(NC(=O)c1ccc(NC(=O)NC2CC2)cc1)C(=O)NC(C)(C)C,test_scaffolds
N#Cc1cccc(NC(=O)NC(Cc2ccccc2)C(O)C(F)F)c1,test_scaffolds
COC(=O)C1CCCN1C(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
Cc1oc(C)c(S(N)(=O)=O)c1C(=O)Nc1ccc2ncccc2c1,test_scaffolds
CC(NC(c1ccccc1)c1ccccc1)C(=O)Nc1ncccn1,test_scaffolds
N#Cc1ccc(NCC(O)COc2ccc(F)cc2)nc1,test_scaffolds
NS(=O)(=O)c1ccc(-c2csc(NCC(F)(F)F)n2)cc1,test_scaffolds
CN(CC(=O)NCC1CC=CCC1)c1ncnc2[nH]cnc12,test_scaffolds
O=C(Nc1cccc(-c2cnco2)c1)c1ccc(-c2cnco2)cc1,test_scaffolds
Cc1cccc(NC(=O)c2cc(-c3ccccc3)nc3onc(C)c23)n1,test_scaffolds
COc1cc(C(=O)Nc2c(C)noc2C)ccc1C,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
COc1ccc(CC(=O)Nc2cccnc2-n2cncn2)cc1,test_scaffolds
CCC(C)(C)NC(=O)Cn1c(-c2ccc(OC)c(OC)c2)noc1=O,test_scaffolds
COc1ccc(-c2noc(=O)n2CC(=O)NC(C)(C)C)cc1OC,test_scaffolds
Cc1ccc(C2CCCN2C(=O)c2ccnc(-n3cncn3)c2)cc1C,test_scaffolds
CC(OCC1CCCO1)C(=O)NC(c1ccccc1)C(F)(F)F,test_scaffolds
CCN(CCNC(=O)c1cc(C)on1)c1cccc(C)c1,test_scaffolds
COc1ccc2nc(C)c(C(=O)NCc3cc4ccccc4[nH]3)cc2c1,test_scaffolds
CCn1nc(C(=O)NCc2cc3ccccc3[nH]2)c2ccccc2c1=O,test_scaffolds
Cc1oc2nc[nH]c(=O)c2c1C(=O)NCC1(c2ccccc2)CCC1,test_scaffolds
CS(=O)(=O)c1cccc2c1CCCN2C(=O)C1CC1,test_scaffolds
O=C(Cc1cn2ccsc2n1)NCCc1c[nH]c2cc(F)ccc12,test_scaffolds
CC(c1ccc2ccccc2c1)N(C(=O)C1CCC(=O)NC1)C1CC1,test_scaffolds
Cc1nn(C)c(C)c1C(C)NC(=O)c1ccnc(-n2ccnc2)c1,test_scaffolds
CC(=O)NC1CCCN(C(=O)Nc2ccc3c(c2)OCCCO3)C1,test_scaffolds
O=C(NCc1nc(Cc2ccccc2)no1)c1ccc2ccccc2n1,test_scaffolds
O=C(NCCCN1CCOCC1)c1sccc1-c1ccc(F)cc1,test_scaffolds
CN(CC1CC1)C(=O)c1ccc(F)c(S(=O)(=O)NC2CC2)c1,test_scaffolds
CCN1CC(CN(C)Cc2nnc(C(C)(C)C)o2)Oc2ccccc21,test_scaffolds
O=C(COCC1CC1)Nc1cc2c(cc1Br)OCCO2,test_scaffolds
Cc1cc(NC(=O)N2CCCCC2Cc2ccccc2)n(C)n1,test_scaffolds
Cc1nc2ccccc2nc1CN1C=Nc2ccccc2S1(=O)=O,test_scaffolds
CS(=O)(=O)c1nc(C(=O)Nc2nc[nH]n2)c2ccccn12,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)Cn1c(-c2ccccn2)noc1=O,test_scaffolds
Cc1cc(F)cc(C(=O)OCc2nc(C)c(C)o2)c1N,test_scaffolds
O=C(Nc1ccccc1O)c1cnc2sccn2c1=O,test_scaffolds
Cn1nc2c(c1NC(=O)c1ccc(OC(F)(F)F)cc1)CCC2,test_scaffolds
Brc1cnn(Cc2cc(-c3cccs3)on2)c1,test_scaffolds
CC(C)NC(=O)Nc1ccccc1C(=O)N(C)Cc1cscn1,test_scaffolds
Cc1ccc(Oc2ccc(NC(=O)c3csnn3)cn2)cc1,test_scaffolds
CN(C)C(=O)CN(C)c1ccnc2c(F)ccc(F)c12,test_scaffolds
CC(C)OCCCNC(=O)c1cnc2ccccn2c1=O,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(OC)c(OC)c2)c(C)s1,test_scaffolds
O=C(C1CCOC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,test_scaffolds
COc1cc(C(=O)Nc2c3c(nn2C)CCC3)ccc1C,test_scaffolds
Cc1nc2ccc(NC(=O)CCCc3nc(C(C)(C)C)no3)cc2o1,test_scaffolds
Cn1cc(C(=O)NCC(O)COc2ccccc2)cn1,test_scaffolds
COc1ccc(C(N)=O)cc1NC(=O)N(C)CC1CCCO1,test_scaffolds
Cc1noc(C)c1NS(=O)(=O)C1=Cc2ccccc2CC1,test_scaffolds
Cc1ccc(-c2nc(Cn3c(-c4cccs4)noc3=O)no2)cc1,test_scaffolds
N#Cc1ccccc1OCCSc1ncnc2ccsc12,test_scaffolds
Cc1ccc(C(=O)Nc2c(C)n[nH]c2C)cc1NC(=O)c1ccco1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)CCCNC(=O)c1ccccc1,test_scaffolds
CC1CCC(C(N)=O)CN1C(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)c1cc(-c2ccccc2)nc2onc(C)c12,test_scaffolds
COCC(=O)Nc1c2ccccc2n2c(C)nc3ccccc3c12,test_scaffolds
Cc1ccc(OCC(=O)NC2CCCN(S(C)(=O)=O)C2)cc1C,test_scaffolds
O=C(Cc1cn2ccsc2n1)NCc1ncc(-c2ccccc2)[nH]1,test_scaffolds
CC(NC(=O)CSc1nnnn1CC(F)(F)F)c1ccccc1,test_scaffolds
CCC(C)(C)NC(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
CCc1n[nH]c(SCC(=O)c2cc(C)ccc2OC)n1,test_scaffolds
Cc1cnn(CC(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)c1,test_scaffolds
Cc1cccc(NC(=O)CCNC(=O)CNC(=O)c2ccccc2)n1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)CSc1nncn1C1CC1,test_scaffolds
O=C(Cc1ccc(Cl)cc1Cl)Nc1cccnc1-n1cncn1,test_scaffolds
CSc1nc(C2CC2)cc(C(=O)NCc2ccc(C)s2)c1C#N,test_scaffolds
COC(=O)C(NC(=O)Cc1ccccc1Cl)c1ccccc1,test_scaffolds
CC1CC1C(=O)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1,test_scaffolds
CC(C)C(Sc1nnnn1C)C(=O)NCc1cccnc1,test_scaffolds
CN(C(=O)CCn1ncc(=O)c2ccccc21)C1CCCCCC1,test_scaffolds
CC1CC(C)CN(S(=O)(=O)NCCOC2CCCCC2C)C1,test_scaffolds
CC(NC(=O)C1CCCC1)C(=O)N=c1sccn1C,test_scaffolds
COc1ccc(NC(=O)N2CCn3cccc3C2c2ccccc2)cn1,test_scaffolds
Cc1cc(Oc2ncccn2)ccc1NC(=O)C1CC1C,test_scaffolds
Cc1nccc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)n1,test_scaffolds
O=C(NCCc1ccc2c(c1)OCO2)c1cc(-c2cccs2)on1,test_scaffolds
O=C(Cn1ccc(=O)c2ccccc21)N1CCOc2ccccc21,test_scaffolds
Cc1ccn2cc(C(=O)NCCOC3CCCCC3C)nc2c1,test_scaffolds
O=C(CCc1ccc(-c2ccccc2F)o1)Nc1c[nH]ccc1=O,test_scaffolds
CC(NS(=O)(=O)CC12CCC(CC1=O)C2(C)C)c1cccnc1,test_scaffolds
N#CCCCSc1nnc(N2CCCC2)n1CC1CCCO1,test_scaffolds
CCCC(=O)Nc1ccc(-c2nc(COC)sc2C)cc1,test_scaffolds
CC(C)Oc1ccc(Cn2cnc3c(cnn3C)c2=O)cc1,test_scaffolds
CCc1c(C(=O)NCc2cccc(N(C)C)c2)cnn1-c1ccccn1,test_scaffolds
CCC(C)NC(=O)C(C)NC(=O)c1cc2cc(OC)ccc2nc1C,test_scaffolds
Cc1cc(NCCN2CCCCCC2=O)nc(-c2cccnc2)n1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3ccc(Cl)c(F)c3)c2n1,test_scaffolds
Cc1nc2ccccc2nc1CSc1nnnn1CC1CCCO1,test_scaffolds
Cc1csc(SCC2=NS(=O)(=O)c3ccccc3N2)n1,test_scaffolds
NC(=O)Cc1ccc(OCC(=O)N2CCc3sccc3C2)cc1,test_scaffolds
CCC(NC(=O)c1cn2cccnc2n1)c1nc(-c2ccccc2)c[nH]1,test_scaffolds
CC(C)(NCC(=O)N1CCCCC1)c1ccc2c(c1)OCO2,test_scaffolds
Cc1ccccc1-c1noc(=O)n1CC(=O)N(C)CCC#N,test_scaffolds
CC(C)(C)c1ccc(O)c(NC(=O)c2cnc3sccn3c2=O)c1,test_scaffolds
CC(COCc1ccccc1)C(=O)Nc1nnc(-c2ccccn2)[nH]1,test_scaffolds
Cc1nc(-c2cccc(OCc3ccccc3C#N)c2)no1,test_scaffolds
Cn1ccsc1=NC(=O)c1ccc(OCC(F)(F)F)nc1,test_scaffolds
OCC1CCCN(c2nc(-c3ccccc3)no2)C1,test_scaffolds
Cc1ccc(NC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)nc1,test_scaffolds
CN(C(=O)c1ccc2c(c1)NC(=O)CS2)C1(C#N)CCC1,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1cccnc1-n1cncn1,test_scaffolds
CN(CCOc1ccc(Cl)cc1)C(=O)c1cc(C2CC2)on1,test_scaffolds
O=C1CCC(NC(=O)Nc2ccccc2Cl)CN1,test_scaffolds
NC(=O)C1CCCN(c2ccc(C(=O)OCc3nccs3)cc2)C1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)C2CC2c2ccc(C)s2)c1,test_scaffolds
CCc1n[nH]c(SCc2nc(-c3ccccc3)oc2C)n1,test_scaffolds
Cc1oc(-c2ccccc2)nc1CC(=O)Nc1c2c(nn1C)CCC2,test_scaffolds
O=C(NCc1ccc(-c2ccc(O)cc2)cc1)c1ccc2nncn2c1,test_scaffolds
COCCCNC(=O)Cn1c(-c2ccccc2C)noc1=O,test_scaffolds
Cc1n[nH]c(C)c1CNC(=O)CCCOc1cccc2ccccc12,test_scaffolds
CC(C(N)=O)N1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
CNC(=O)C1(NC(=O)c2ccc(N3CCOCC3)cc2)CCCCC1,test_scaffolds
CN(CCc1cccc2ccccc12)C(=O)c1c[nH]c(=O)c(Cl)c1,test_scaffolds
CC(CN1CCCC1=O)NC(=O)CCC(=O)c1ccccc1,test_scaffolds
CC(C)(C(=O)NCc1cccc(C#N)c1)c1ccc2c(c1)OCCO2,test_scaffolds
O=c1onc(-c2ccccc2)n1CCCn1cncn1,test_scaffolds
Cc1ccccc1CN(Cc1cccnc1)C(=O)c1cccnc1,test_scaffolds
CCC(C)C(=O)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1,test_scaffolds
CC(Sc1ncccc1C(=O)N(C)C)C(=O)N1CCCC1,test_scaffolds
Cc1ccc(CC(=O)N(C2CC2)C(C)C(C)C)cn1,test_scaffolds
Cc1cc(C(F)(F)F)c(C#N)c(SCc2cnc(C)s2)n1,test_scaffolds
COc1ccc(CC(=O)NCCn2nc3ccccn3c2=O)cc1,test_scaffolds
CN(C)c1cccc(CNC(=O)c2cc3c([nH]c2=O)CCCC3=O)c1,test_scaffolds
COc1cccnc1NC(=O)Cc1csc(NC(=O)C(C)C)n1,test_scaffolds
CCc1cc(=O)[nH]c(-c2cccc(NC(=O)c3csnn3)c2)n1,test_scaffolds
CC(=O)NCCNC(=O)c1cc2c(C)nn(CC(C)C)c2s1,test_scaffolds
CN(C(=O)c1cc2ccccc2oc1=O)C1(C#N)CCC1,test_scaffolds
COc1ccc(-c2nc(NC(=O)CC(C)C3CC3)n[nH]2)c(OC)c1,test_scaffolds
c1ccc(-c2noc(NCc3cccc(Cn4cncn4)c3)n2)cc1,test_scaffolds
COc1ccc2oc(C(=O)N=c3[nH]nc4ccccn34)c(C)c2c1,test_scaffolds
CN(Cc1ccccc1OC(F)(F)F)C(=O)c1ccc[nH]1,test_scaffolds
Cc1ccc(OCCCCNC(=O)c2cnc3[nH]nc(C)c3c2)cc1,test_scaffolds
CN(CC1COc2ccccc2O1)C(=O)CCCn1cccn1,test_scaffolds
CC(C)c1cc(C(=O)N(Cc2ccco2)CC(F)(F)F)n[nH]1,test_scaffolds
CCOC(=O)c1nnsc1NC(=O)CCn1cc(C)cn1,test_scaffolds
CCOC(=O)c1nnsc1NC(=O)c1cc2cc(C)ccc2o1,test_scaffolds
Cc1nc(C)c(C(=O)Nc2ccccc2NC(=O)N2CCCC2)s1,test_scaffolds
CC(CCNC(=O)CCC1CCCO1)c1ccccc1,test_scaffolds
COCC(C)c1nc(-c2ccc(O)cc2O)cs1,test_scaffolds
COc1c(CNCC(c2ccco2)N2CCCCC2)c(C)nn1C,test_scaffolds
CC(C)C(=O)Nc1ccc(CNC(=O)c2ccc[nH]2)cc1,test_scaffolds
O=C(Nc1ccn(CCc2ccncc2)n1)C1CC2CCC1C2,test_scaffolds
CCS(=O)(=O)c1ccc(C(=O)N(C2CC2)C(C)c2ccco2)cc1,test_scaffolds
CN(C(=O)c1ccc(NC(=O)c2ccccn2)cc1)C1(C#N)CCC1,test_scaffolds
CC1CC(N2CCCC(c3nc(-c4cccc(F)c4)no3)C2)C(=O)O1,test_scaffolds
O=C(NCCCc1nccs1)c1ccc2c(c1)CCC2,test_scaffolds
CN(C)C(=O)c1ccc(Sc2ccccn2)cc1,test_scaffolds
CCOCCNC(=O)c1ccc(Sc2ccccn2)cc1,test_scaffolds
O=C(NCc1cnn(Cc2ccccc2)c1)c1nccc2ccccc12,test_scaffolds
CCOC(=O)C1CCCN(C(=O)Cn2ccc(=O)c3ccccc32)C1,test_scaffolds
C=CCN(CCc1ccccc1)C(=O)NCc1ccnc(C)n1,test_scaffolds
O=C(CN1C(=O)COc2ccccc21)NC1(c2ccccc2)CCC1,test_scaffolds
O=C(CCC(=O)N1CCOCC1)NC(c1ccccc1)C1CCCC1,test_scaffolds
Cc1nc(C)c(C(C)NC(=O)c2ccnc(-n3ccnc3)c2)s1,test_scaffolds
COCc1nc(C(=O)Nc2ccc(Oc3ccccc3)nc2)cs1,test_scaffolds
CN(C(=O)Nc1ccc(C(F)(F)F)cc1)C1CC1,test_scaffolds
C#CCCN1CCN(C(=O)c2ccc(-n3nc(C)cc3C)cc2)CC1,test_scaffolds
CCOc1ccccc1CNC(=O)C1CCCN(C(=O)C(C)CC)C1,test_scaffolds
C=CCN(Cc1cccs1)C(=O)c1ccncc1,test_scaffolds
Cc1cccc(OCC(=O)NCC2CN3CCCC3CO2)c1,test_scaffolds
COc1nc(C(=O)N(C)C(C)C2CC2)cc2ccccc12,test_scaffolds
O=C(NC1CCN(C(=O)C2CC2c2ccccc2Cl)CC1)C1CC1,test_scaffolds
CC(C)(C)NC(=O)COc1ccc2ccc(C(F)(F)F)nc2c1,test_scaffolds
CCC(C)C(=O)Nc1cnn(Cc2cn3ccccc3n2)c1,test_scaffolds
O=C(c1ccc(-n2cnnc2)cc1)N1CCN(CC(F)(F)F)CC1,test_scaffolds
O=C(Cn1c(SC(F)F)nc2ccccc21)NCc1ccoc1,test_scaffolds
CCOC(=O)CN(Cc1ccccc1)C(=O)C1CC1,test_scaffolds
COC(=O)C(C)Sc1nnc(N2CCCC2)n1CC1CCCO1,test_scaffolds
CC(C)CCC(=O)Nc1cnn(Cc2cn3ccccc3n2)c1,test_scaffolds
O=C(Nc1cnccc1Oc1ccccc1)c1ccccn1,test_scaffolds
Cc1ccc(CNS(=O)(=O)N2CC(C)OC(C)C2)cc1,test_scaffolds
N#Cc1cccc(NC(=O)NCC(O)c2cccc(F)c2)c1,test_scaffolds
CC(Cn1cccn1)NC(=O)c1sccc1-c1ccc(F)cc1,test_scaffolds
CC(=O)NC1(C(=O)N2CCC(CC(N)=O)CC2)CCCCC1,test_scaffolds
CCn1c(C)cc(C(=O)N(CC(N)=O)C2CCCC2)c1C,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)N(CC(N)=O)C1CCCC1,test_scaffolds
CN(C)c1c(Cl)cccc1NC(=O)CCCNC(=O)C1CC1,test_scaffolds
CCCOc1ccc(CNC(=O)c2cnc3[nH]nc(C)c3c2)cc1,test_scaffolds
CCn1c(C)cc(C(=O)NC(C)c2ccc3c(c2)CC(=O)N3)c1C,test_scaffolds
CC(C(=O)Nc1ncccn1)N1CCN(c2cnccn2)CC1,test_scaffolds
CC(OCC1CC1)C(=O)NC1CCN(C(=O)c2ccccc2)CC1,test_scaffolds
CCc1nc(NC(=O)C(c2ccccc2)N2CCCC2)sc1C,test_scaffolds
CCc1cccc(C)c1NC(=O)NCC(O)c1ccccc1,test_scaffolds
COc1ccc(C(C)NC(=O)c2nccc3ccccc23)c(OC)c1,test_scaffolds
CCN(CC1CCOC1)C(=O)c1sc(-c2ncccn2)nc1C,test_scaffolds
N#CCCN(Cc1cccnc1)C(=O)C1Cc2cc(Cl)ccc2O1,test_scaffolds
O=C(Cc1csc(-c2ccco2)n1)NCC1CN2CCCC2CO1,test_scaffolds
CN(C)C(=O)c1oc2ccccc2c1CSc1ncccn1,test_scaffolds
CN(CCN1CCOCC1)C(=O)C1(C)CC1(Cl)Cl,test_scaffolds
CCCN(CC(=O)N(C)C)C(=O)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CC(C)=CC1C(C(=O)NCc2ccc(C(N)=O)cc2)C1(C)C,test_scaffolds
Cc1nc2ccccc2n1CCOC(=O)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccnc(-n3cncn3)c2)c(C)o1,test_scaffolds
N#Cc1c(F)cccc1N1CCC(n2cncn2)CC1,test_scaffolds
C=CCOC(C)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(NCC1CN2CCCC2CO1)c1ccc(OC2CCCC2)cc1,test_scaffolds
COc1ccc2oc(C(=O)Nc3ccc4nc(C)cn4c3)c(C)c2c1,test_scaffolds
Cc1nn(CC(=O)NC2CCOCC2)c(C)c1Br,test_scaffolds
COc1cccc(CC(=O)N2CCN(C(=O)COCC3CC3)CC2)c1,test_scaffolds
COCCC(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
CC(OCC1CC1)C(=O)N1CCC(C(=O)NCc2ccco2)CC1,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
Cc1cc(CN(C)C(=O)CC23CC4CC(CC(O)(C4)C2)C3)no1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCc2ccc(C(C)O)cc2)c1C,test_scaffolds
CC(CCc1ccccc1)CC(=O)N1CCC(C(=O)NC2CC2)CC1,test_scaffolds
CCn1nc(C)c(C(=O)N(C)CCCOc2ccccc2)c1C,test_scaffolds
CN(CCC#N)C(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
CCCNC(=O)C1(NC(=O)c2ccncc2)CCCCC1,test_scaffolds
COc1ccc2cc(C(=O)N(Cc3ccccn3)C3CC3)[nH]c2c1,test_scaffolds
CN(Cc1nnc2ccccn12)c1cnc2ccccc2n1,test_scaffolds
CCOc1cc2c(c3[nH]c(C(=O)Nc4cnn(C)c4)cc13)OC(C)C2,test_scaffolds
O=C(NCC1CCC1)c1cccnc1Nc1ccccc1F,test_scaffolds
Cc1ccc(C(=O)NCc2noc(-c3ccccc3)n2)c(C)c1,test_scaffolds
CC1CC1C(=O)N(Cc1ccccc1)Cc1ccco1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)Nc2cccc(-n3ccnc3)c2)cc1,test_scaffolds
Cc1ncc(C(=O)N2CCN(C)CC2c2ccccc2)s1,test_scaffolds
CNc1snc(C)c1C(=O)NCc1ccc(OCC2CC2)nc1,test_scaffolds
CC(=O)N1CCC(C(=O)NCc2nc(-c3cccs3)no2)CC1,test_scaffolds
O=C(Cn1cccnc1=O)Nc1ccc(NC2CCCCC2)cc1,test_scaffolds
Cc1cn2cc(NC(=O)C3(C)CC3(Cl)Cl)ccc2n1,test_scaffolds
CCOC(=O)CN(C(=O)c1cc2c(C)nn(C)c2s1)C(C)C,test_scaffolds
Cc1cccc(NC(=O)CCNC(=O)c2ccc(OC(C)C)nc2)n1,test_scaffolds
CC(=O)Nc1cc(C(=O)Oc2ccccc2C(C)=O)ccc1C,test_scaffolds
Cc1cc(C(=O)Nc2ccc(Oc3ncccn3)cc2)no1,test_scaffolds
O=C(C1CCC1)N1CCC(c2c[nH]c3ncccc23)CC1,test_scaffolds
CC(O)c1ccc(CNC(=O)C2(C)CC2(Cl)Cl)cc1,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)CC1CCCC1,test_scaffolds
CCC(C)(NC(=O)c1csc(-c2ccc(C)o2)n1)C(=O)OC,test_scaffolds
CCOC(=O)C1(NC(=O)c2cc3ccccc3c(=O)[nH]2)CCCCC1,test_scaffolds
CNC(=O)CCNC(=O)c1c2c(nc3ccccc13)CCC(C)C2,test_scaffolds
O=C(CC1C(=O)Nc2ccccc21)Nc1nc2c(s1)CCC2,test_scaffolds
CC(C)(C)CC1CCCN1C(=O)c1cccc(N2CCNC2=O)c1,test_scaffolds
CCCc1noc(CNc2ccc(C(=O)N3CCCC3)cc2C)n1,test_scaffolds
O=C(NCc1noc(-c2ccco2)n1)c1ccnc(-n2cncn2)c1,test_scaffolds
O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCOC1,test_scaffolds
CCN(CC1=NS(=O)(=O)c2ccccc2N1)c1ccccc1,test_scaffolds
COC(=O)CNC(=O)c1cc(-c2ccco2)nc2c(C(N)=O)ncn12,test_scaffolds
CCOc1ncccc1C(=O)NCCc1cc(F)cc2c1OCOC2,test_scaffolds
CCCC1CCCN(C(=O)c2ccc3[nH]nnc3c2)CC1,test_scaffolds
COC(=O)c1ccoc1CN(CC(C)O)c1ccccc1,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1cccc(NC(N)=O)c1,test_scaffolds
Cc1cn2cc(NC(=O)COCc3ccccc3Cl)ccc2n1,test_scaffolds
Nc1nccnc1C(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
Cc1ccc(NC(=O)NC(C)C(=O)N2CCCC2)cc1F,test_scaffolds
CNC(=O)CCNC(=O)c1c2c(nc3ccc(C)cc13)CCCC2,test_scaffolds
CCOC(=O)Nc1cccc(C(=O)Nc2c3c(nn2C)CCC3)c1,test_scaffolds
COC(=O)C1(NC(=O)c2ccc(N3CCOCC3)cc2)CCCCC1,test_scaffolds
Cc1cc(C(=O)NC2CCN(c3nc4ccccc4o3)CC2)on1,test_scaffolds
O=C(CCCn1cccn1)Nc1nc2c(ccc3ccccc32)s1,test_scaffolds
CCOCCOc1c(Cl)cccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
Cc1cn2cc(NC(=O)COc3ccc(C(N)=O)cc3)ccc2n1,test_scaffolds
Cn1nc2c(c1NC(=O)c1cccc(NC(=O)C(C)(C)C)c1)CCC2,test_scaffolds
CN(C)S(=O)(=O)c1ccc(NC(=O)NC2CCCCC2O)cc1,test_scaffolds
CC(C)(C)c1nc(-c2ccc(NC(=O)c3cnccn3)cc2)no1,test_scaffolds
Cc1nnc2ccc(C(=O)N3CCC(CCc4ccccc4)CC3)cn12,test_scaffolds
O=C(c1cnc(-c2ccccc2)nc1)N1CCCC1c1ccncc1,test_scaffolds
CC(COCC(F)(F)F)NC(=O)c1ccc2ccccc2n1,test_scaffolds
CN(C)c1ccc(C(=O)NCCn2cnc3ccccc32)cc1,test_scaffolds
Cc1noc(C)c1NC(=O)c1cccc(N2CCCS2(=O)=O)c1,test_scaffolds
CC(C)C1CCCN1C(=O)Cn1nc(-c2ccccc2)ccc1=O,test_scaffolds
CNC(=O)c1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
Cn1nccc1C(=O)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
COC(=O)C(C)(C)NC(=O)c1cc2c(s1)CCC2,test_scaffolds
O=C(Nc1nnc(-c2ccsc2)s1)C1CCOCC1,test_scaffolds
O=C(NCc1ccccc1OC(F)F)c1nccc2ccccc12,test_scaffolds
CN(C(=O)CNC(=O)Cc1ccccc1)C1(C#N)CCC1,test_scaffolds
CN1CCOC(CNC(=O)c2ccccc2Nc2ccccc2)C1,test_scaffolds
O=C(Nc1cccc2[nH]ccc12)c1cnn2cccnc12,test_scaffolds
COc1cccc(CN(CC2CCCO2)C(=O)c2ccc[nH]c2=O)c1,test_scaffolds
CC(NC(=O)CN1CCN(Cc2cscn2)CC1)c1ccccc1,test_scaffolds
COc1ccc(NC(=O)Cc2ccccc2O)cc1N1CCCC1=O,test_scaffolds
CC(CC#N)NC(=O)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
CC(C#N)CN(C)C(=O)c1occc1-c1ccccc1,test_scaffolds
COc1ncccc1NC(=O)N1CCCC1c1cccn1C,test_scaffolds
CN(C)c1cccc(C(=O)NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
COc1cccnc1NC(=O)c1nc(C)n(-c2ccc(F)cc2)n1,test_scaffolds
O=C1c2ccccc2S(=O)(=O)N1C1C=CCCC1,test_scaffolds
NS(=O)(=O)c1cc(C(=O)Nc2cccc3ccccc23)cs1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)NCc3cccc4ccccc34)cc12,test_scaffolds
COc1cccnc1NC(=O)C1CCN(c2ccc(C#N)cn2)CC1,test_scaffolds
CCN(CC)c1ccc(C(=O)NC2CCSc3ccccc32)cn1,test_scaffolds
Cc1oc(-c2cccs2)nc1C(=O)N=c1[nH]ccn1CC(C)C,test_scaffolds
Cn1ccnc1SCC(=O)Nc1cnccc1Oc1ccccc1,test_scaffolds
CCOC1CCCN(C(=O)C2(NS(C)(=O)=O)CCCCC2)C1,test_scaffolds
CN(c1ccccc1)c1ccccc1NC(=O)C1CCOC1,test_scaffolds
Cc1cc(CNC(=O)c2c3c(nc4ccccc24)CCC(C)C3)on1,test_scaffolds
CS(=O)(=O)N1CCCC(NC(=O)COc2ccccc2C#N)C1,test_scaffolds
CC(O)CN(Cc1nc(-c2cccs2)no1)c1ccccc1,test_scaffolds
NC(Cc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)C(N)c1ccccc1,test_scaffolds
COCc1ccc(CNC(=O)c2nccc3ccccc23)cc1,test_scaffolds
CCCCn1nc(C(=O)NC2(c3ccc(F)cc3)CCC2)ccc1=O,test_scaffolds
COc1ccc(C2CCCN2c2ncc(S(N)(=O)=O)s2)cc1,test_scaffolds
CC(=O)Nc1cc(NC(=O)c2cccc3ncccc23)ccc1F,test_scaffolds
Cc1cc2ccccc2n1CC(=O)Nc1ccnn1CC1CCOC1,test_scaffolds
O=c1onc(-c2ncccn2)n1CC1CCCCC1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C2CCCCC2)C2CC2)c1C,test_scaffolds
CCc1nnc(C2Cc3ccccc3CN2Cc2cc(C)no2)o1,test_scaffolds
Cc1ccc(CN(C(=O)CN(C)c2ncnc3[nH]cnc23)C2CC2)o1,test_scaffolds
O=C(Cc1ccccc1O)NCc1cccc(NC(=O)C2CCC2)c1,test_scaffolds
Cc1noc(CCNC(=O)c2cc3ccccc3oc2=O)n1,test_scaffolds
CC(C)C(C#N)N1CCN(C(=O)CC2C=CCC2)CC1,test_scaffolds
O=C(Cc1ccccc1O)Nc1ccc(Oc2ncccn2)cc1,test_scaffolds
NC(=O)C(NC(=O)c1csc(-c2ccccn2)n1)c1ccccc1,test_scaffolds
O=C(Nc1ccn(Cc2ccccn2)n1)c1ccc2ccccc2n1,test_scaffolds
Cc1cnn(CC(=O)Nc2ccccc2N2CCOCC2)c1,test_scaffolds
Cc1nnc(C2Cc3ccccc3CN2Cc2c(C)noc2C)o1,test_scaffolds
CSc1nc(C(=O)NCC2CN3CCCC3CO2)c2ccccn12,test_scaffolds
COc1cccc(CC(=O)Nc2ccc(F)c(-n3nnnc3C)c2)c1,test_scaffolds
O=C(COC(c1ccccc1)c1ccccc1)Nc1ccc[nH]c1=O,test_scaffolds
CCOc1ccccc1OC1CCN(C(=O)Nc2ccccn2)CC1,test_scaffolds
CN1CCOC(CNC(=O)C2c3ccccc3Oc3ccccc32)C1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)c1csc(-c2ccccn2)n1,test_scaffolds
NC(=O)Nc1ccc(CNc2nccc(C(F)(F)F)n2)cc1,test_scaffolds
CC(C1CC1)N(C)C(=O)C1COc2ccccc2C1,test_scaffolds
O=C(CCCN1CCOC1=O)NCc1ccccc1N1CCOCC1,test_scaffolds
NC(=O)c1ccc(C(=O)N(C2CC2)C2CCc3ccccc32)cc1,test_scaffolds
CCOC(C)C(=O)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
COCCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCCC1CCCN(C(=O)CN(C)c2ccc(C#N)cn2)CC1,test_scaffolds
O=C(CC1CCCO1)NCc1ccc(-n2cnc3ccccc32)nc1,test_scaffolds
Cc1cc(C)n(Cc2cccc(C(=O)NCC3CCCOC3)c2)n1,test_scaffolds
CN(C1CCN(C(=O)COc2ccc(F)cc2)CC1)S(C)(=O)=O,test_scaffolds
CC1CCCN(C(=O)CN(C)c2ccc(C#N)cn2)CC1,test_scaffolds
CC(C)CCC1CCCC1Nc1nn2c(=O)ccnc2s1,test_scaffolds
NC(c1ccc(F)cc1)c1nccn1-c1ccccc1,test_scaffolds
Cc1onc2c(=O)n(C)nc(C(=O)NC34CC5CC(CC(C5)C3)C4)c12,test_scaffolds
Cc1ccccc1C(N)c1nccn1-c1ccccc1,test_scaffolds
O=C(Nc1ccc[nH]c1=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1,test_scaffolds
O=C(c1cnn2cccnc12)N(Cc1ccccc1)Cc1ccccc1,test_scaffolds
COc1ccccc1C(N)c1nccn1-c1ccccc1,test_scaffolds
Cc1csc(C(N)c2cccc3ccccc23)n1,test_scaffolds
Cc1nc(C(N)c2cccc3ccccc23)sc1C,test_scaffolds
COc1ccc2ccccc2c1C(N)c1nccs1,test_scaffolds
COc1ccc2ccccc2c1C(N)c1nc(C)cs1,test_scaffolds
COc1ccc2ccccc2c1C(N)c1nc(C)c(C)s1,test_scaffolds
COCc1cccc(CNC(=O)c2nccc3ccccc23)c1,test_scaffolds
COC(C(=O)Nc1ccc(-n2ccnc2C)c(F)c1)c1ccccc1,test_scaffolds
NC(c1cncc(Br)c1)c1c[nH]c2ccccc12,test_scaffolds
Cc1ccc(C(=O)N(Cc2cccnc2)Cc2ccccc2C)cn1,test_scaffolds
CCc1nnc(C2Cc3ccccc3CN2CC(N)=O)o1,test_scaffolds
CCCCN1Cc2ccccc2CC1c1nnc(CC)o1,test_scaffolds
C=C(C)CN1Cc2ccccc2CC1c1nnc(CC)o1,test_scaffolds
Cc1ccc(C(=O)NCCNC(=O)C(C)c2c(C)noc2C)cc1F,test_scaffolds
O=C(NC1CC1c1ccc(F)cc1)c1ccnc(-n2ccnc2)c1,test_scaffolds
COc1cc(NC(=O)N(C)CC2CCCC2)ccc1N1CCOC1=O,test_scaffolds
Cc1ccc(NC(=O)CCC(=O)N(CCC#N)c2ccccc2)nc1,test_scaffolds
Cc1cc(CN2Cc3ccccc3CC2c2nnc(C)o2)on1,test_scaffolds
O=C(NCCc1coc(-c2ccccc2)n1)c1ccc2ccccc2n1,test_scaffolds
COC(=O)c1cc(NC(=O)c2cnn3cccnc23)cc(C)c1C,test_scaffolds
Cc1cc(Oc2ncccn2)ccc1NC(=O)c1ccnc(N(C)C)c1,test_scaffolds
NC(=O)C1Cc2ccccc2N1C(=O)c1ccc(-n2cccc2)cc1,test_scaffolds
Cc1cc(NC(=O)c2cnc(C(C)(C)C)s2)ccn1,test_scaffolds
N#Cc1cnn(-c2ccc(NC(=O)NCc3cccs3)cc2)c1N,test_scaffolds
CCSc1ccc(NC(=O)NC(C)c2nncn2C)cn1,test_scaffolds
CCSc1ccc(NC(=O)NCc2csc(C)n2)cn1,test_scaffolds
CCSc1ccc(NC(=O)NCc2nncn2CC)cn1,test_scaffolds
CCSc1ccc(NC(=O)NC2CCCc3c2cnn3C)cn1,test_scaffolds
CC(C)=CC1C(C(=O)NCC(C)(C)N2CCOCC2)C1(C)C,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(Oc3cccnc3)cc2)s1,test_scaffolds
CCSc1ccc(NC(=O)NCc2nc(C)cs2)cn1,test_scaffolds
O=C(NCc1ccc(-n2cncn2)nc1)C1CC=CCC1,test_scaffolds
CCSc1ccc(NC(=O)NCCCN2CCOCC2)cn1,test_scaffolds
CCSc1ccc(NC(=O)NCC2CCCO2)cn1,test_scaffolds
Cn1cc(NC(=O)C2(c3cccc(Cl)c3)CC2)ccc1=O,test_scaffolds
O=C(Cc1cccs1)NCCc1cc(Cl)c2c(c1)OCCO2,test_scaffolds
O=C(Nc1ccccc1F)NC1CCCNC1=O,test_scaffolds
CCC1c2ccsc2CCN1C(=O)c1ccon1,test_scaffolds
Cn1c(N)nnc1SCc1csc(Cc2ccccc2)n1,test_scaffolds
COc1ccccc1NC(=O)NC(Cc1ccccc1)C(N)=O,test_scaffolds
CCC1CCCN(C(=O)CCc2nc3sc(C)c(C)c3c(=O)[nH]2)C1,test_scaffolds
CC1CCCN(C(=O)Nc2cccc(CN3CCOC3=O)c2)C1,test_scaffolds
COc1ccc(CC(=O)N2CCC(c3nc(C)no3)CC2)cc1OC,test_scaffolds
COCCNC(=O)C1(c2cccc(Br)c2)CCCC1,test_scaffolds
O=S(=O)(CCCn1nnc(-c2cccs2)n1)c1ccccc1,test_scaffolds
CC(NC(=O)C(OCC1CCCO1)C(C)C)c1ccc(F)c(F)c1,test_scaffolds
C=CCOc1ccc(C(=O)Nc2cc(C)nc(C(C)C)n2)cc1,test_scaffolds
Cc1ccc(CCC(=O)Nc2ncn(Cc3ccccn3)n2)c(C)c1,test_scaffolds
CCCc1nc(NC(=O)C(C)NC(=O)c2ccco2)sc1CC,test_scaffolds
CCOc1ccc(C#N)cc1NCc1nc(-c2cccs2)no1,test_scaffolds
Cc1nnc(NCCNc2ccc3ccccc3n2)c(C#N)c1C,test_scaffolds
Cc1noc(C)c1CN(C)Cc1nnc(-c2ccc(Cl)cc2)o1,test_scaffolds
COC(=O)c1ccc(OC(C)C)c(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)Nc1cnn(C(C)(C)C)c1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NCCc1ccccc1Cl,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NCCOc1c(C)cccc1C,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NCCOc1ccc(Cl)cc1,test_scaffolds
CCn1c(C)cc(C(=O)Nc2ccc(OCC3CCCO3)cc2)c1C,test_scaffolds
CCOc1cc(F)ccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
Cc1cccc(OCCNC(=O)Nc2cc(C(N)=O)ccc2C)c1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NC(C)Cc1ccc(O)cc1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)N(C)CCc1ccc(F)cc1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)Nc2cc(C(N)=O)ccc2C)c1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NC(C)Cc1ccccc1F,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)N(Cc1cccc(F)c1)C1CC1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NCCc1c(F)cccc1F,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NCC(O)c1ccc(Cl)cc1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NCC(C)(C)c1ccccc1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)N(CCO)C1CC1,test_scaffolds
Cc1ccc(OCCN(C)C(=O)Nc2cc(C(N)=O)ccc2C)cc1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NCCc1cccc(F)c1,test_scaffolds
COc1ccc(C)cc1CCNC(=O)Nc1cc(C(N)=O)ccc1C,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NCCc1ccccc1F,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NC1CCC(C)CC1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)N(C)CCOc1ccccc1,test_scaffolds
Cc1ccc(OCCNC(=O)Nc2cc(C(N)=O)ccc2C)cc1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NC1CCCCC1C,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NC1CCC(O)CC1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NCCc1ccc(F)cc1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)N1CCCCCC1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NC1CCCCC1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NCCc1ccccc1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NCC1CCCO1,test_scaffolds
O=C(NCc1ccccc1Cn1cccn1)NC1CCCCC1,test_scaffolds
COc1ccc(CCNC(=O)Nc2cc(C#N)ccc2C)cc1OC,test_scaffolds
Cc1ccc(C#N)cc1NC(=O)NCC1CCCO1,test_scaffolds
COCCNC(=O)Nc1ccc2nc(C3CC3)sc2c1,test_scaffolds
CCCOCc1ccccc1CNC(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
COCCn1cc(NC(=O)CNC(=O)Nc2cccc(C)c2)cn1,test_scaffolds
O=C(Nc1ccc(-c2ccccc2)cc1)N1CCOCC1,test_scaffolds
COc1cccc(CNC(=O)NCc2ccc(C)c(F)c2)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)cc1NCC(=O)NCc1ccco1,test_scaffolds
COCCCc1nc(-c2ccc(OC)c(OC)c2)c(C)s1,test_scaffolds
COCCCCc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,test_scaffolds
CC(=O)Nc1ccc2c(c1)CN(Cc1ccc(Cl)cc1)CO2,test_scaffolds
COc1ccc2c(c1)CN(Cc1ccccc1)CO2,test_scaffolds
CN(CCOc1ccc(Cl)cc1)c1ccc(C#N)cn1,test_scaffolds
COc1ccccc1CC1CCCN1C(=O)NC1CC1,test_scaffolds
Nc1cc(N)nc(SCCc2ccccc2Cl)n1,test_scaffolds
COc1ccc(C(=O)Cn2c(-c3cccs3)noc2=O)cc1F,test_scaffolds
NC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2-n2cccn2)cc1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCCc3c(F)cccc3F)cc12,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccccc1O,test_scaffolds
O=C(CCNc1ncccn1)N1CCC(Cc2ccccc2)CC1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(C)Cc3cc(Cl)cc(Cl)c3)cc12,test_scaffolds
O=C(Nc1nc2ccccc2nc1N1CCCC1)c1ccccc1F,test_scaffolds
O=C(Nc1nc2ccccc2nc1N1CCCC1)c1ccccc1,test_scaffolds
Cc1nn(C)c2sc(C(=O)NCC(=O)NC(C)(C)C)cc12,test_scaffolds
Cc1ncc(CN(C)C(=O)c2ccnc(-n3ccnc3)c2)s1,test_scaffolds
O=S(=O)(c1cc(F)ccc1F)N1CCc2ccc(F)cc21,test_scaffolds
N#Cc1ccc(S(=O)(=O)N2CCc3ccc(F)cc32)cc1,test_scaffolds
O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCc2ccc(F)cc21,test_scaffolds
COc1ccc(S(=O)(=O)N2CCc3ccc(F)cc32)cc1,test_scaffolds
O=S(=O)(c1ccc(F)cc1F)N1CCc2ccc(F)cc21,test_scaffolds
CCN(CC)C(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,test_scaffolds
CC(C)CN(C(=O)Cn1nc(-c2cccs2)oc1=O)C1CC1,test_scaffolds
N#Cc1ccccc1Sc1ccccc1C(=O)Nc1cn[nH]c1,test_scaffolds
O=C(NCc1ccco1)C1CCCN1C(=O)c1cc(Cl)c[nH]1,test_scaffolds
Cc1cc(C(=O)NCC2CCCO2)c(C)n1-c1cccnc1,test_scaffolds
COC(=O)N1CCCC(C(=O)Nc2ccc(C)cn2)C1,test_scaffolds
CC(C)NC(=O)Nc1ccccc1C(=O)Nc1nncs1,test_scaffolds
Cn1[nH]c(=O)c2c(C(=O)Nc3nncs3)cc(C3CC3)nc21,test_scaffolds
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(n2cccc2)CC1,test_scaffolds
CCCc1ccc(C(=O)CCC(=O)N=c2[nH]nc3ccccn23)cc1,test_scaffolds
COC(=O)N1CCCC(C(=O)Nc2ccc(Cl)cn2)C1,test_scaffolds
COC(=O)N1CCCC(C(=O)Nc2ccc(Br)cn2)C1,test_scaffolds
COc1ccccc1CC1CCCN1C(=O)c1cc(C(C)=O)c[nH]1,test_scaffolds
CCOC(=O)CNC(=O)c1cc(C)nc2c1c(=O)[nH]n2C,test_scaffolds
CC(Cc1c(F)cccc1F)NC(=O)c1cc(C2CC2)on1,test_scaffolds
Cn1cnnc1Sc1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
Cc1ccc(CC(=O)NC2CCCc3[nH]c(=O)c(C(N)=O)cc32)cc1,test_scaffolds
O=C(NC1CCCc2cc(OC(F)F)ccc21)N1CCCC1,test_scaffolds
CCS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
CCSc1nnc(N2CCOCC2)n1C1CC1,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2cccc(OC)c2)cc1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2ccccc2)c1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2cc(F)cc(F)c2)c1,test_scaffolds
Cc1ccc(NC(=O)NCc2ccc3c(c2)CCC3)cc1-n1cnnn1,test_scaffolds
O=C(NCc1ccc2c(c1)CCC2)Nc1cccc(Cn2cccn2)c1,test_scaffolds
Cc1nnnn1-c1cccc(NC(=O)NCc2ccc3c(c2)CCC3)c1,test_scaffolds
O=C(Nc1ccc(Sc2nncs2)cc1)c1csnn1,test_scaffolds
NS(=O)(=O)N1CCc2ccc(NC(=O)CCc3ccco3)cc21,test_scaffolds
COc1ccc(CC(=O)Nc2cnc3ccccc3c2)cc1,test_scaffolds
Cc1cccc(CNC(=O)NCC(=O)NCCc2ccccc2)c1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(NC(N)=O)cc2)cc1,test_scaffolds
O=C(CNC(=O)NCc1cccc(F)c1)NCCc1ccccc1,test_scaffolds
COCc1ccccc1NC(=O)NC1CCSc2c(F)cccc21,test_scaffolds
COCc1ccccc1NC(=O)NCCn1c(C)nc2ccccc21,test_scaffolds
COCc1ccccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1ccc(C#N)c(Cl)c1,test_scaffolds
Cc1cc(CN2CCN(S(=O)(=O)c3cnn(C)c3)CC2)no1,test_scaffolds
N#Cc1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1Cl,test_scaffolds
CCN(CCNS(=O)(=O)c1cccs1)c1ccccc1C,test_scaffolds
CC(C(=O)N(C)c1ccccc1)N1CCN(C(=O)C(C)(C)C)CC1,test_scaffolds
CCCc1n[nH]c(Sc2ncnc3sccc23)n1,test_scaffolds
CCOc1ccccc1OCC(=O)Nc1ccc2oc(CC)nc2c1,test_scaffolds
CCc1nc2cc(NC(=O)C(NC(C)=O)C3CCCC3)ccc2o1,test_scaffolds
CCc1nc2cc(NC(=O)CCOCC(F)(F)F)ccc2o1,test_scaffolds
CCc1nc2cc(NC(=O)C3CCCN3C(=O)C(C)C)ccc2o1,test_scaffolds
Cc1cc(C(=O)N(C)Cc2ccccn2)c2c(=O)[nH]n(C)c2n1,test_scaffolds
O=C(CNC(=O)NCC(=O)N1CCCCC1)NC1CCCCC1,test_scaffolds
O=C(Cn1ccccc1=O)Nc1cnc2ccccc2c1,test_scaffolds
C#Cc1cccc(NC(=O)CCOc2ccc(OC)cc2)c1,test_scaffolds
COC(=O)c1ccc2c(c1)CCN2C(=O)Cn1cccn1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)NC1COc2ccccc21,test_scaffolds
CCCN(CCC)S(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
Cc1ccc(C(=O)OCCCc2cccnc2)s1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2cccs2)c1,test_scaffolds
Cc1csc(CNC(=O)NCC(C)(C)c2ccc3c(c2)OCO3)n1,test_scaffolds
COc1cc(NC(=O)C2CCCCC2)c(C(=O)N(C)C)cc1OC,test_scaffolds
COc1ccc(CC(=O)N(C)C2CCc3ccccc32)cc1,test_scaffolds
O=C(NCc1ccco1)c1cn(-c2ccccc2Cl)nn1,test_scaffolds
Cc1nn(C)c(C)c1C(C)C(=O)OCc1ccccc1Cl,test_scaffolds
COc1ccc(CNC(=O)C(C)(C)c2ccc3c(c2)OCCO3)cc1,test_scaffolds
Cc1cc(NCC2CCC(C)CC2)n2ncnc2n1,test_scaffolds
O=C(COc1ccccc1)N1CCC2(CC1)OCCO2,test_scaffolds
Cc1cc(C)n2nc(Sc3c(C#N)c(=O)n(C)c(=O)n3C)nc2n1,test_scaffolds
Cc1cc(C)n2nc(Sc3ccc4nnnn4n3)nc2n1,test_scaffolds
O=C(CCc1ccccc1)Nc1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)C(C)C2CC2)c(C)c1,test_scaffolds
CCOCC(=O)Nc1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CC(NCc1ccccn1)C(=O)N1CCc2ccccc21,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCC(C(N)=O)CC2)c1C,test_scaffolds
O=C(CNC(=O)Nc1ccc(-n2cncn2)cc1)NC1CCCCC1,test_scaffolds
COCCCCCNC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
CC1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1,test_scaffolds
COCCN(C(=O)C1CC1)c1nc2ccccc2s1,test_scaffolds
O=C(Nc1cccc2cccnc12)c1cnn(-c2ccccc2F)c1,test_scaffolds
CCOC(=O)c1ccc(OCc2noc(C)n2)cc1,test_scaffolds
CCOC(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
CCSc1nnc(N2CCCC2)n1CC1CCCO1,test_scaffolds
COc1ccc2cc(COC(=O)c3cnc(C)cn3)ccc2c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)CSc1nnc(-c2ccco2)n1C,test_scaffolds
NC(=O)c1ccc(N2CCCCC2)c(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
C=CCN(C(=O)CCc1c(C)nc2cc(C)nn2c1C)c1ccccc1,test_scaffolds
C=CCN(C(=O)CCn1cnc2ccccc2c1=O)c1ccccc1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(N)=O)c2cccnc12,test_scaffolds
Cc1nn(C)c(C)c1C(C)C(=O)NC(C(N)=O)c1ccccc1,test_scaffolds
Cc1sc(NC(=O)C2CC2)c(C(N)=O)c1-c1ccccc1,test_scaffolds
COc1ccc(OC)c(C(=O)N(C2CCCC2)C2CC2)c1,test_scaffolds
Cn1ccnc1SCc1nccn1Cc1ccccc1,test_scaffolds
COCCn1ncc2ccc(NC(=O)NCc3cccc(O)c3)cc21,test_scaffolds
CNC(=O)c1cccc(CNC(=O)C(C)(C)c2ccccc2OC)c1,test_scaffolds
CNC(=O)c1cccc(CNC(=O)C(C)(C)c2ccccc2C)c1,test_scaffolds
O=C(NCC(O)c1ccc(Cl)cc1)Nc1ccc(F)cc1,test_scaffolds
O=C(NCC(O)c1ccc(Cl)cc1)Nc1ccc(F)cc1F,test_scaffolds
COc1cccc(NC(=O)NCC(O)c2ccc(Cl)cc2)c1,test_scaffolds
CCc1ccccc1OCC(=O)N1CCC2(CC1)OCCO2,test_scaffolds
O=C(C1CCOCC1)N(Cc1ccc(C(F)(F)F)cc1)C1CC1,test_scaffolds
CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)C1CC1,test_scaffolds
CCCCCCOC(=O)c1cnc2ccccn2c1=O,test_scaffolds
Cc1nn(C)c(C)c1C(C)C(=O)N(C1CC1)C(C)c1ccccn1,test_scaffolds
Cc1ccc(CC(=O)NCc2cccc(F)c2)cc1,test_scaffolds
O=C(C1CCOCC1)N(Cc1cccc(Br)c1)C1CC1,test_scaffolds
O=C(C1CCOCC1)N(Cc1cccc(F)c1)C1CC1,test_scaffolds
CN(Cc1cc(Br)ccc1F)C(=O)C1CC1,test_scaffolds
CCc1cc(C#N)c(NC(=O)COCCc2ccccc2)s1,test_scaffolds
Cc1ccccc1C(C)(C)C(=O)N(C)Cc1cccc(C(N)=O)c1,test_scaffolds
CC(=O)c1cccc(OCCCC(=O)N2CCOCC2(C)C)c1,test_scaffolds
CCc1ccccc1N1CC(C(=O)OCC(=O)N2CCCC2)CC1=O,test_scaffolds
COC(=O)C1CCN(C(=O)COc2cc(Cl)cc(Cl)c2)CC1,test_scaffolds
CCOc1ccccc1OCC(=O)N1CCC2(CC1)OCCO2,test_scaffolds
O=C(COc1cccc(Cl)c1)N1CCC2(CC1)OCCO2,test_scaffolds
CCc1nc(CN(C)C(=O)c2cnn(-c3ccccc3F)c2)cs1,test_scaffolds
CC(c1ccc(Cl)cc1)N(C(=O)C1CCOCC1)C1CC1,test_scaffolds
CCN(Cc1cc(Br)ccc1F)C(=O)C1CC1,test_scaffolds
CCCn1nc(C(=O)N(C2CC2)C(C)c2ccccc2F)ccc1=O,test_scaffolds
COC(=O)CCC(=O)Nc1sccc1C(=O)NC1CC1,test_scaffolds
Cc1ccnc2nc(C(=O)Nc3sccc3C(=O)NC3CC3)nn12,test_scaffolds
CCCOCC(=O)Nc1sccc1C(=O)NC1CC1,test_scaffolds
COc1ccc(OC)c(CN(C(=O)C2CCOCC2)C2CC2)c1,test_scaffolds
O=C(CNC(=O)C1CC1c1ccc(F)cc1)NCCc1ccccc1,test_scaffolds
O=C(Nc1nc[nH]n1)c1cc2ccccc2cc1NC(=O)C1CC1,test_scaffolds
O=C(C1CCOCC1)N1CCC(C(O)c2ccccc2)CC1,test_scaffolds
CCOC(=O)Nc1nc2ccc(NC(=O)c3cnccn3)cc2s1,test_scaffolds
CCOC(=O)Nc1nc2ccc(NC(=O)c3cc[nH]n3)cc2s1,test_scaffolds
COc1ccccc1C(=O)NC1COc2ccccc21,test_scaffolds
O=C(NC1COc2ccccc21)c1ccccc1O,test_scaffolds
COc1ccc(C(=O)NC2COc3ccccc32)c(O)c1,test_scaffolds
Cc1ccc(C(=O)NC2COc3ccccc32)c(O)c1,test_scaffolds
Cc1ccc(O)c(C(=O)NC2COc3ccccc32)c1,test_scaffolds
O=C(NC1COc2ccccc21)c1cc2ccccc2[nH]1,test_scaffolds
CC(C)C(OC(=O)c1cc[nH]n1)C(=O)N1CCCCC1C,test_scaffolds
CC(C)C(OC(=O)c1cc[nH]n1)C(=O)N1CCCC1,test_scaffolds
NC(=O)c1cccc(COC(=O)c2ccn(-c3ccccc3)n2)c1,test_scaffolds
N#Cc1ccc(CN2CCOc3ccccc32)cc1,test_scaffolds
COC(=O)c1ccc(C(C)Sc2nc3nc(C)cc(C)n3n2)o1,test_scaffolds
Cc1ccc(OCCCN2C(=O)c3ccccc3S2(=O)=O)cc1C,test_scaffolds
O=C1CN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)c2ccccc2N1,test_scaffolds
CC1(C(=O)OCc2ccc(C#N)cc2)Cc2ccccc2C(=O)O1,test_scaffolds
COc1ccnc(NCC(O)c2ccccc2F)n1,test_scaffolds
O=C(Nc1ccc2c(c1)C(=O)NC2)c1ccc(COc2ccccc2)o1,test_scaffolds
CCOC(=O)C1CCN(CC(=O)c2[nH]c(C)c(C(C)=O)c2C)CC1,test_scaffolds
CC1CC1C(=O)NC(C(N)=O)c1cccc(Br)c1,test_scaffolds
NC(=O)C(NC(=O)C1CC1)c1cccc(Br)c1,test_scaffolds
COCCCCCNC(=O)c1ccc2ccccc2n1,test_scaffolds
COCCCCCNC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
COCCCCCNC(=O)c1cc(C)nc2cc(F)ccc12,test_scaffolds
O=C(NCc1cccc(F)c1)N1CCc2ccccc2C1,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)NCc1cccc(F)c1)CC2,test_scaffolds
COc1cccc(CNC(=O)NCc2cccc(F)c2)c1,test_scaffolds
Cc1cnn(CCC(=O)NCC(C)(C)c2ccc3c(c2)OCO3)c1,test_scaffolds
Cc1cc(NC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)n(C)n1,test_scaffolds
COc1cc(CN(C)C(=O)C(OC)c2ccccc2)ccc1SC,test_scaffolds
CCOC(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
C#CCOC(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
Cc1noc(C)c1C(=O)Nc1nc2cc(F)c(F)cc2s1,test_scaffolds
C#CCNC(=O)C1(c2ccc(OC)cc2)CCCC1,test_scaffolds
O=C(CCS(=O)(=O)c1ccc2c(c1)CCC2)OCC1CCCO1,test_scaffolds
CC(C)COC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
CCCOC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
CC=CCOC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
O=C(c1cnn(-c2ccccc2F)c1)N1CCCC1c1ccccc1,test_scaffolds
O=C(COCCc1ccccc1)Nn1cnc2ccccc21,test_scaffolds
COc1ccc(C2(C(=O)NCCNS(C)(=O)=O)CCCC2)cc1,test_scaffolds
COc1ccc(C2(C(=O)NCC(F)(F)F)CCCC2)cc1,test_scaffolds
COC(=O)CCNC(=O)C1(c2ccc(OC)cc2)CCCC1,test_scaffolds
COc1ccc(C2(C(=O)NCCC(=O)NC(C)C)CCCC2)cc1,test_scaffolds
C=CCOC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
C=CCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCOCCSc1nc2cc(Cl)ccc2o1,test_scaffolds
C=CCOC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
COc1ccc(C2(C(=O)NCCCC(N)=O)CCCC2)cc1,test_scaffolds
COC(=O)c1ccc(CSc2ccccc2F)o1,test_scaffolds
Fc1ccccc1SCc1nnc(-c2cccs2)o1,test_scaffolds
CCn1cnnc1CNC(=O)C1(c2ccc(OC)cc2)CCCC1,test_scaffolds
CCn1cnnc1CNC(=O)c1csc(-c2ccccc2OC)n1,test_scaffolds
COc1ccccc1-c1nc(C(=O)NC(C)c2nncn2C)cs1,test_scaffolds
O=C(CCSc1ccc(F)cc1)OCC(=O)N1CCCC1,test_scaffolds
O=C(CCc1cccc(Cl)c1Cl)OCC(=O)N1CCOCC1,test_scaffolds
CCc1nc(COC(=O)Cc2csc(C(C)C)n2)cs1,test_scaffolds
CC1CCCCN1C(=O)CSc1ccc2c(c1)OCCCO2,test_scaffolds
CC1CCCN(C(=O)CSc2ccc3c(c2)OCCCO3)C1,test_scaffolds
O=C(CSc1ccc2c(c1)OCCCO2)N1CCCCC1,test_scaffolds
CC1CCCC(C)N1C(=O)CSc1ccc2c(c1)OCCCO2,test_scaffolds
CCC(=O)c1ccc(OC(C)C(=O)N2CCC(C)CC2)cc1,test_scaffolds
COc1cc(C(C)=O)ccc1OC(C)C(=O)N1CCC(C)CC1,test_scaffolds
C#CCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
C#CCOC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
C#CCOC(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
CC(O)c1ccc(SCc2ccco2)c(F)c1,test_scaffolds
C=CCc1c(C)nc(NCc2cccnc2)[nH]c1=O,test_scaffolds
CC1CCN(c2ccc(-c3cc[nH]n3)cc2F)CC1,test_scaffolds
CC1CCCN(c2ccc(-c3cc[nH]n3)cc2F)C1,test_scaffolds
CCCN(CC(=O)NC)C(=O)C1(c2ccc(OC)cc2)CCCC1,test_scaffolds
COc1ccc(CCn2ncc(Cl)c(Cl)c2=O)cc1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1cc(Cl)ccc1Cl,test_scaffolds
Cn1ccnc1SCCC(=O)c1cccs1,test_scaffolds
O=S(=O)(CCC(O)c1cccs1)c1ccccc1,test_scaffolds
Cc1nnc(SCCC(O)c2cccs2)s1,test_scaffolds
O=C(CCCS(=O)(=O)c1ccccc1)c1ccc(F)cc1,test_scaffolds
O=C(NCC(O)c1ccc(Cl)cc1)Nc1cccc(F)c1,test_scaffolds
COC(=O)CC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CCc1cccc(C)c1NC(=O)NCCc1ccc(OC)c(OC)c1,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1ccccc1C(F)(F)F,test_scaffolds
O=C(Nc1ccccc1C(F)(F)F)Nn1cnc2ccccc21,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1cccc(C(F)(F)F)c1,test_scaffolds
CN(CC(=O)N1CCCCC1)c1ccc2ccccc2c1,test_scaffolds
Cc1ccc2c(c1)CCCN2CC(=O)N1CCOCC1,test_scaffolds
CCOC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
O=C(OCc1ccccn1)c1cc2ccccc2oc1=O,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)OCc1ccccn1,test_scaffolds
CC(NC(=O)c1ccccc1)C(=O)OCc1ccccn1,test_scaffolds
COC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)NCC(O)c2ccc(Cl)cc2)c1,test_scaffolds
CCC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)OC,test_scaffolds
COc1cc(NC(=O)NC2CCC(C)CC2)cc(OC)c1,test_scaffolds
CCN(C(=O)c1cc(Br)c[nH]1)c1ccc(OC)nc1,test_scaffolds
CCN(C(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccc(OC)nc1,test_scaffolds
CN(C(=O)CN1CCc2sccc2C1)C1(C#N)CCC1,test_scaffolds
Cc1nc(CN(C)S(=O)(=O)c2ccc3c(c2)OCCO3)cs1,test_scaffolds
O=C(Nc1nc(CN2CCOCC2)cs1)c1ccc2[nH]cnc2c1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1ccc(C#N)c(Cl)c1,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1cccc2cccnc12,test_scaffolds
NC(=O)C1CCN(C(=O)c2nocc2-c2ccccc2Cl)CC1,test_scaffolds
COc1ccc(OCC(=O)Nn2c(C)nnc2C)cc1,test_scaffolds
Cc1cccc(OCC(=O)Nc2ccnn2C2CCCC2)c1,test_scaffolds
CCOc1ccc(OCC(=O)Nc2ccnn2C2CCCC2)cc1,test_scaffolds
CC(=O)c1cccc(OCC(=O)Nc2ccnn2C2CCCC2)c1,test_scaffolds
COc1cc(C)ccc1OCC(=O)Nc1ccnn1C1CCCC1,test_scaffolds
CCn1nnc2cc(C(=O)OCc3nc4ccccc4[nH]3)ccc21,test_scaffolds
CCOc1ccc(COC(=O)c2ccco2)cc1OC,test_scaffolds
CCOc1ccc(COC(=O)C2CC2)cc1OC,test_scaffolds
CCOc1ccc(COC(=O)C2CC2C)cc1OC,test_scaffolds
O=C(CN1CCCc2ccccc21)N1CCOCC1,test_scaffolds
CC1CN(CC(=O)N(c2ccccc2)C(C)C)CC(C)O1,test_scaffolds
CC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
CC(=O)N1CCN(C(C)c2ccccc2Cl)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)N(c2ccccc2)C(C)C)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
CCOC(=O)N1CCN(C(C)c2ccccc2Cl)CC1,test_scaffolds
CC(NCC(=O)NC(C)(C#N)C1CC1)c1ccc(Cl)cc1,test_scaffolds
O=C(CC1OC(=O)c2ccccc21)Nc1cccc(-n2cccc2)c1,test_scaffolds
CCNC(=O)COc1ccc(NC(=O)NC2CCC(C)CC2)cc1,test_scaffolds
Cc1cc(NC(=O)NC2CCC(C)CC2)ccc1-n1cnnn1,test_scaffolds
O=C(NCCc1ccccn1)Nc1cccc(CN2CCCC2=O)c1,test_scaffolds
O=C(Cc1cn2ccsc2n1)Nc1cccc(-n2cccc2)c1,test_scaffolds
CC(C)C(=O)N1CCCC1C(=O)NCCCCN1CCOCC1,test_scaffolds
COc1cn(-c2ccccc2)nc1C(=O)NCc1cc2ccccc2[nH]1,test_scaffolds
CC(=O)c1cc(C(=O)NCc2cc3ccccc3[nH]2)n(C)c1,test_scaffolds
CC(=O)NCC(=O)NCC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
Cc1cc(C(=O)NCc2cc3ccccc3[nH]2)c(C)n1CC(F)(F)F,test_scaffolds
Cc1ccc2c(c1)nnn2S(=O)(=O)c1ccccc1,test_scaffolds
COc1ccc(S(=O)(=O)n2nnc3cc(C)ccc32)cc1,test_scaffolds
Cc1ccc2c(c1)nnn2S(=O)(=O)c1ccc(F)cc1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)n2nnc3cc(C)ccc32)cc1,test_scaffolds
NC(=O)NCC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CC(NC(N)=O)C(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CCC(c1ccccc1)C1CCCN1C(=O)Cn1cnnn1,test_scaffolds
CC1CCN(C(=O)COC(=O)CC2CCCO2)c2ccccc2S1,test_scaffolds
CC(C)(C)c1ccc(C2CCCN2C(=O)C2CCC(=O)N2)cc1,test_scaffolds
O=C(CCNC(=O)C12CC3CC(CC(C3)C1)C2)OC1CCOC1=O,test_scaffolds
O=C(Cc1ccc2c(c1)CCCC2)OCC(=O)N1CCOCC1,test_scaffolds
Cc1ccc(SCCC(=O)OCC(=O)N2CCCC2)cc1C,test_scaffolds
Cc1noc(C)c1CCC(=O)OCC(=O)N1CCCC1,test_scaffolds
CCC1CCCCN1C(=O)COc1ccc(S(C)(=O)=O)cc1,test_scaffolds
CNC(=O)c1cccc(NC(=O)CCCc2ccccc2)c1,test_scaffolds
CSc1nsc(SCC(=O)Nc2cccc(Cl)c2)n1,test_scaffolds
CSc1nsc(SCC(=O)Nc2ccccc2Cl)n1,test_scaffolds
CC(C)C(=O)NC1CCN(C(=O)c2ccc3c(c2)OCCCO3)CC1,test_scaffolds
COC(=O)C1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccc[nH]1,test_scaffolds
NC(=O)C1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccc[nH]1,test_scaffolds
COC(=O)C1=C(N)Oc2[nH]nc(C)c2C1c1ccc2ccccc2c1,test_scaffolds
CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2C1c1ccc2ccccc2c1,test_scaffolds
Cc1n[nH]c2c1C(c1ccc3ccccc3c1)C(C(N)=O)=C(N)O2,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)N(C)CCCc1ccccc1,test_scaffolds
CCC(=O)c1ccc(OC(=O)c2ccc(C(N)=O)cc2)cc1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccccc1C#N,test_scaffolds
COCC(C)NC(=O)CCc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
COc1c(C)cnc(CN(C)C(=O)c2cnc3onc(C)c3c2)c1C,test_scaffolds
COc1c(C)cnc(CN(C)C(=O)CC2C=CCC2)c1C,test_scaffolds
COc1ccc(C(=O)NC(C(=O)N(C)CC2CCCO2)C(C)C)cc1,test_scaffolds
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N(C)CC1CCCO1,test_scaffolds
Cc1ccccc1C(=O)NC(CC(C)C)C(=O)N(C)CC1CCCO1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)NC1COc2ccccc21,test_scaffolds
O=C(NC1COc2ccccc21)c1cn2cccnc2n1,test_scaffolds
COC(=O)c1ccc(OCC(=O)N(C)Cc2cccs2)cc1,test_scaffolds
COC(=O)c1ccc(OCC(=O)N2CCC(C)CC2)cc1,test_scaffolds
CCC1CCCCN1C(=O)COc1ccc(C(=O)OC)cc1,test_scaffolds
COC(=O)c1ccc(OCC(=O)N2CCCC(C)C2)cc1,test_scaffolds
COC(=O)c1ccc(OCC(=O)N2CC(C)CC(C)C2)cc1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccccc2OCC)s1,test_scaffolds
N#CC(C(=O)CSc1ccccn1)c1nc2ccccc2[nH]1,test_scaffolds
Cc1ccnc(SCC(=O)C(C#N)c2nc3ccccc3[nH]2)n1,test_scaffolds
Cc1nnc(SCC(=O)C(C#N)c2nc3ccccc3[nH]2)s1,test_scaffolds
CC(C)N(Cc1cccnc1)C(=O)Cn1cnnn1,test_scaffolds
CC1CN(C(=O)COC(c2ccccc2)c2ccccc2)CC(C)O1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCCc1ccccc1,test_scaffolds
COc1ccccc1CC1CCCN1C(=O)c1cc(C)no1,test_scaffolds
Cc1cc(C(=O)CN2CCC(n3cccc3)CC2)c(C)n1C1CC1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccccc1C(F)(F)F,test_scaffolds
O=C(OC1CCCC1)C1CC(=O)N(C2CCCC2)C1,test_scaffolds
COc1ccccc1CC1CCCN1C(=O)Cn1cnnn1,test_scaffolds
O=C(COC(c1ccccc1)c1ccccc1)N1CCOCC1,test_scaffolds
COCc1ccc(C(=O)Oc2ccccc2OC)cc1,test_scaffolds
Cc1ccccc1CC(=O)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
COc1ccccc1CC1CCCN1C(=O)Cn1cc(C)cn1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
Cc1cc(S(N)(=O)=O)cc(NC(=O)c2ccc3cc[nH]c3c2)c1C,test_scaffolds
CCCCN(C(=O)CCc1c(C)noc1C)c1ccccc1,test_scaffolds
O=C(NCc1ccc(-c2ccn[nH]2)cc1)c1ccc2c(c1)OCCCO2,test_scaffolds
CC(=O)c1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)c1ccc2cc[nH]c2c1,test_scaffolds
O=C(Nc1ccc(F)cc1F)c1ccc2cc[nH]c2c1,test_scaffolds
O=C(Nc1cc(F)ccc1F)c1ccc2cc[nH]c2c1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)c3ccsc3)CC2)no1,test_scaffolds
Cc1nc2ccc(NC(=O)CCCC(=O)c3ccc(F)cc3)cc2o1,test_scaffolds
NC(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1Cl,test_scaffolds
CC(C)(C)c1nnc(NC(=O)CNCc2ccc3c(c2)OCO3)s1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
Cc1nn(C)c(C)c1C(C)C(=O)NCCNC(=O)c1ccc(O)cc1,test_scaffolds
CS(=O)(=O)c1cccc(OCCOc2cccc(F)c2)c1,test_scaffolds
CCOc1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1OCC,test_scaffolds
CCC(C)C(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
COc1ccc(-c2csc(-c3cccc(C(N)=O)c3)n2)cc1OC,test_scaffolds
CCN(c1ccc(N)c2ncccc12)C(C)COC,test_scaffolds
CCNC(=O)c1ccc(C)c(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
CC(=O)Nc1nnc(SCC(=O)Nc2nncs2)s1,test_scaffolds
CC(C)NC(=O)CSc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
COC(=O)CSc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
CC(C)OC(=O)CSc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
Cc1cc(C)n(C(=O)CSc2nnc(-c3ccccc3)n2N)n1,test_scaffolds
Cc1csc(NC(=O)CSc2nnc(-c3cccnc3)n2N)n1,test_scaffolds
Cc1cc(C)n(C(=O)CSc2nnc(-c3ccccc3O)n2N)n1,test_scaffolds
Nn1c(CCc2ccccc2)nnc1SCc1ccccn1,test_scaffolds
Nn1c(CCc2ccccc2)nnc1SCC(=O)NC1CC1,test_scaffolds
Cn1c(SCc2ccncc2)nc2ccccc21,test_scaffolds
CCn1c(SCc2ccncc2)nc2ccccc21,test_scaffolds
CCCOc1cccc(C(=O)Nc2nnc(CC)s2)c1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(OC(C)C)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(Br)ccc2OC)s1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)NC1CCCCC1C,test_scaffolds
Cc1ccc(NC(=O)C2CC2)cc1NC(=O)NCc1ccccc1F,test_scaffolds
COCc1nnc(NC(=O)CSc2nc(N)cc(=O)[nH]2)o1,test_scaffolds
CC(C)(C)OC(=O)Nc1ccc2c(c1)CCCC2=O,test_scaffolds
Cc1ccc(CN(CCN2CCOCC2)C(=O)Nc2ccccc2)o1,test_scaffolds
Cn1c(N)c(N2CCN(Cc3ccccc3)CC2)c(=O)n(C)c1=O,test_scaffolds
Nc1cc(Br)c2nc(-c3ccccn3)[nH]c2c1,test_scaffolds
COC(=O)c1cccc2nc(C)n(-c3ccccc3)c12,test_scaffolds
CC1CCCCC1OCCSc1nnc(CN2CCCC2=O)o1,test_scaffolds
CC1CCCCC1OCCSc1nccn1C,test_scaffolds
CC1CCCCC1OCCSc1n[nH]c(=O)n1CC1CCCO1,test_scaffolds
CCCC(=O)Nc1ccc(C(=O)Nc2nnc(C)s2)cc1,test_scaffolds
CCCC(=O)Nc1ccc(C(=O)Nc2nnc(C(C)C)s2)cc1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccc(Br)cc2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccc(C)cc2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccccc2Br)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2ccccc2C)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2cccc(C)c2)s1,test_scaffolds
CCOCc1nnc(NC(=O)c2cccc(Br)c2)s1,test_scaffolds
CCOCc1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
O=C(CCSc1nnc(-c2ccncc2)o1)N1CCCCC1,test_scaffolds
O=C(CCSc1nnc(-c2cccnc2)o1)N1CCOCC1,test_scaffolds
O=C(CCSc1nnc(-c2cccnc2)o1)Nc1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)CCSc1nnc(-c2cccnc2)o1,test_scaffolds
Cc1ccc(NC(=O)CCSc2nnc(-c3cccnc3)o2)cc1,test_scaffolds
Cc1cccc(NC(=O)CCSc2nnc(-c3cccnc3)o2)c1,test_scaffolds
O=C(CCSc1nc2ccccc2o1)N1CCCCCC1,test_scaffolds
O=C1CCCCC1Sc1cccc2cccnc12,test_scaffolds
O=C(CCOc1cccc2cccnc12)N1CCCC1,test_scaffolds
O=C(CCSc1nnnn1-c1ccccc1)N1CCCC1,test_scaffolds
Cc1cc(C)nc(SCCC(=O)N2CCCCCC2)n1,test_scaffolds
c1ccc(-c2nnc3n2NC(c2cccnc2)S3)cc1,test_scaffolds
Clc1ccccc1-c1nnc2n1NC(c1cccnc1)S2,test_scaffolds
C(=Cc1nn2c(COc3ccccc3)nnc2s1)c1ccco1,test_scaffolds
O=C(OCCc1cccnc1)c1cc2ccccc2o1,test_scaffolds
CC(C#N)CN(C)C(=O)c1cccc2ncccc12,test_scaffolds
O=C(CCSc1nnc(Cc2ccccc2)o1)N1CCCC1,test_scaffolds
Cc1cccc(-c2nnc(SCC(=O)Nc3ccccc3O)o2)c1,test_scaffolds
O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1cccc(O)c1,test_scaffolds
Oc1cc2cc(Br)cnc2cc1Cl,test_scaffolds
O=C(COc1ccccc1)Nc1ccccc1C(=O)N1CCCC1,test_scaffolds
O=C(CS(=O)(=O)c1ccc2ccccc2c1)Nc1cccc(O)c1,test_scaffolds
Cc1ccc(S(=O)(=O)CC(=O)Nn2cn[nH]c2=O)cc1,test_scaffolds
Cc1nnc(SCCC(=O)N2CCOCC2)o1,test_scaffolds
CC(C)c1nnc(SCCC(=O)N2CCOCC2)o1,test_scaffolds
Cc1ccccc1-n1nnnc1SCCC(=O)N1CCCC1,test_scaffolds
CC(C)c1nnc(SCCC(=O)N2CCCC2)o1,test_scaffolds
Cc1ccc(-c2csc(SCCC(=O)N(C)C)n2)cc1,test_scaffolds
CC(C)c1nnc(SCC(=O)c2ccc3c(c2)OCCO3)o1,test_scaffolds
CCc1nnc(SCC(=O)Nn2cnnc2)o1,test_scaffolds
Cc1cc(C)nc(SCC(=O)N2CC(C)CC(C)C2)n1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCCO)cc1,test_scaffolds
CCN(CC)C(=O)C1CCCN1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2c(C)cccc2C)CC1=O,test_scaffolds
Cc1ccc(C)c(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)c1,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(c3cc(C)ccc3C)C2)c1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ccc(Cl)cc3)CC2=O)c1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ccc(C)cc3C)CC2=O)c1,test_scaffolds
CCOc1ccc(NC(=O)C2CC(=O)N(c3cccc(C)c3)C2)cc1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3cc(C)ccc3C)CC2=O)c1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3cccc(Cl)c3)CC2=O)c1,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(c3cccc(C)c3)C2)c1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ccccc3)CC2=O)c1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ccccc3C)CC2=O)c1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3cccc(C)c3C)CC2=O)c1,test_scaffolds
CCc1ccccc1NC(=O)C1CC(=O)N(c2cccc(C)c2)C1,test_scaffolds
COc1ccccc1NC(=O)C1CC(=O)N(c2cccc(C)c2)C1,test_scaffolds
CCOc1ccccc1NC(=O)C1CC(=O)N(c2cccc(C)c2)C1,test_scaffolds
Cc1cc(C)cc(N2CC(C(=O)Nc3ccccc3C)CC2=O)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)cc1C,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(c3ccc(C)c(C)c3)C2)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3c(C)cccc3C)CC2=O)c(C)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(F)cc3)CC2=O)c(C)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3)CC2=O)c(C)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3C)CC2=O)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)c(C)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)c1,test_scaffolds
Cc1c(C(=O)NCc2ccccc2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
Cn1c(COc2ccccc2)nc2cc(N)ccc21,test_scaffolds
CCCCC(=O)Nc1ccc(C(=O)Nc2nnc(CC)s2)cc1,test_scaffolds
CCC(CC)C(=O)Nc1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(NC(=O)C(CC)CC)c2)s1,test_scaffolds
CCCC(=O)Nc1cccc(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
CCCC(=O)Nc1cccc(C(=O)Nc2nnc(CC(C)C)s2)c1,test_scaffolds
CCCC(=O)Nc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
CCCC(=O)Nc1cccc(C(=O)Nc2nnc(CC)s2)c1,test_scaffolds
COCCSc1ccccc1C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2SCCOC)s1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3C#N)CC2=O)cc1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3nc(C)cc(C)n3)CC2=O)cc1,test_scaffolds
CCCC(=O)Nc1cccc(C(=O)Nc2nnc(CCC)s2)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3nccc(C)n3)CC2=O)cc1,test_scaffolds
CCCC(C)c1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
COCCSc1nnc(NC(=O)c2ccc(C)cc2)s1,test_scaffolds
CCCC(C)c1nnc(NC(=O)c2ccc(OC)cc2)s1,test_scaffolds
COCCSc1nnc(NC(=O)c2ccc(OC)cc2)s1,test_scaffolds
COc1ccc(CC(=O)Nc2nccc(C)n2)cc1,test_scaffolds
COCCSc1nnc(NC(=O)c2cccc(C)c2)s1,test_scaffolds
CCCC(C)c1nnc(NC(=O)c2cccs2)s1,test_scaffolds
COCCSc1nnc(NC(=O)c2cccc(Cl)c2)s1,test_scaffolds
Cc1ccnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)n1,test_scaffolds
CCCC(C)c1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1,test_scaffolds
CCCC(C)c1nnc(NC(=O)c2cccc(OC)c2)s1,test_scaffolds
COCCSc1nnc(NC(=O)c2cccc(OC)c2)s1,test_scaffolds
CCCC(C)c1nnc(NC(=O)c2ccc(NC(C)=O)cc2)s1,test_scaffolds
COc1ccccc1CC(=O)Nc1nccc(C)n1,test_scaffolds
Cc1ccnc(NC(=O)c2ccc3c(c2)OCO3)n1,test_scaffolds
CCCC(C)c1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
Cc1ccnc(NC(=O)c2c(-c3ccccc3)noc2C)n1,test_scaffolds
Cc1ccnc(NC(=O)CC(C)c2ccccc2)n1,test_scaffolds
CCCC(C)c1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccccc2SCC)s1,test_scaffolds
CCOCCc1nnc(NC(=O)c2ccc(C)cc2)s1,test_scaffolds
CCOCCc1nnc(NC(=O)c2ccccc2Cl)s1,test_scaffolds
CCOCCc1nnc(NC(=O)c2ccccc2C)s1,test_scaffolds
CCOCCc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1,test_scaffolds
CCOCCc1nnc(NC(=O)c2ccc(C)c(C)c2)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2cccc(NC(=O)C(C)C)c2)s1,test_scaffolds
Cc1ccnc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1,test_scaffolds
Cc1cccc(NS(=O)(=O)Cc2ccc(Cl)cc2)n1,test_scaffolds
Cc1cc(C)nc(NS(=O)(=O)Cc2ccc(Cl)cc2)n1,test_scaffolds
CCOCCC(=O)Nc1nc(-c2ccccc2)c(CC)s1,test_scaffolds
CCOC(=O)C1NCCN(Cc2ccccc2)C1=O,test_scaffolds
CCc1nnc(NC(=O)c2cccc(C(=O)OC)c2)s1,test_scaffolds
CC(C)Cc1n[nH]c(SC(C)c2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
CCCCc1n[nH]c(SC(C)c2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
CCn1c(Oc2ccccc2C(C)C)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
COC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1,test_scaffolds
N#Cc1c(F)cccc1NCc1ccccc1N1CCCC1,test_scaffolds
Cc1nnc(SCCC(=O)Nc2ccccn2)n1-c1ccccc1,test_scaffolds
Cc1nnc(SC2CCCC2)n1-c1ccccc1,test_scaffolds
Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccccc1O,test_scaffolds
Cc1ccc2nc(CSc3nnc(-c4ccccc4)n3N)[nH]c2c1,test_scaffolds
CC(=O)OCC1CCCN(c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)C1,test_scaffolds
Cc1ccccc1OC(C)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CSc1nsc(SCC(=O)Nc2ccc(C)c(F)c2)n1,test_scaffolds
CCc1cccc(C)c1NC(=O)CSc1nc(SC)ns1,test_scaffolds
O=C(CSc1nnc(-c2ccc(O)cc2)o1)Nc1ccccc1F,test_scaffolds
CSc1nsc(SCC(=O)Nc2c(C)cc(C)cc2C)n1,test_scaffolds
CSc1nsc(SCC(=O)Nc2cc(F)ccc2C)n1,test_scaffolds
CN(C)C(=O)CSc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CN(C)C(=O)CSc1nc(-c2ccc(Cl)cc2Cl)cs1,test_scaffolds
O=C(CCSc1nnc2c(n1)[nH]c1ccccc12)N1CCCCC1,test_scaffolds
CN(C)C(=O)CCSc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(O)cc2)o1,test_scaffolds
CCNC(=O)CCSc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CNC(=O)CCSc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CC1CC(C)CN(C(=O)CSc2nnc(-c3ccc(O)cc3)o2)C1,test_scaffolds
O=C1NCCNC1CC(=O)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2ccc(F)cc2Cl)CC1=O,test_scaffolds
COc1ccccc1N1CCN(C(=O)CC2NCCNC2=O)CC1,test_scaffolds
CCC(=O)Nc1ccc(C(=O)Nc2nnc(CC(C)C)s2)cc1,test_scaffolds
CCC(=O)Nc1ccc(C(=O)Nc2nnc(CC(C)(C)C)s2)cc1,test_scaffolds
CCC(=O)Nc1ccc(C(=O)Nc2nnc(C(CC)CC)s2)cc1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(NC(=O)CC)cc2)s1,test_scaffolds
Cc1ccnc(NC(=O)C2CC(=O)N(C3CCCCC3)C2)c1,test_scaffolds
Cc1cc[nH]c(=NS(=O)(=O)Cc2ccccc2Cl)c1,test_scaffolds
CCOC(=O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,test_scaffolds
Cc1sc(NC(=O)CSc2ncn[nH]2)c(C#N)c1C,test_scaffolds
COc1ccc(C(=O)CSc2nc(CC(C)C)n[nH]2)cc1,test_scaffolds
Cc1n[nH]c(SC(C)C(=O)Nc2ccccc2C(N)=O)nc1=O,test_scaffolds
Cc1n[nH]c(SC(C)C(=O)Nc2cccc(Cl)c2)nc1=O,test_scaffolds
CC(Sc1nncn1C)C(=O)OCc1ccccc1,test_scaffolds
CC(Sc1nncn1C)C(=O)OCc1ccccc1F,test_scaffolds
CC1CCCN(C(=O)NCCCn2cccn2)C1,test_scaffolds
CC1CCN(C(=O)NCCCn2cccn2)CC1,test_scaffolds
Cc1cccc(N2CC(C(=O)Nc3ccc(CC#N)cc3)CC2=O)c1,test_scaffolds
CC(=O)Nc1nnc(SCC(=O)c2ccco2)s1,test_scaffolds
Cn1ccc(C(=O)OCC(=O)c2cccs2)n1,test_scaffolds
CCC(CC)C(=O)Nc1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(NC(=O)C(CC)CC)cc2)s1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3nc(C)cc(C)n3)CC2=O)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)CC(=O)NCc2ccccn2)cc1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Nc2nnc(C(F)(F)F)s2)c1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Nc2nnc(CC(C)(C)C)s2)c1,test_scaffolds
CCCC(C)c1nnc(NC(=O)c2cccc(NC(=O)CC)c2)s1,test_scaffolds
Cc1cc(C)nc(NC(=O)CCS(=O)(=O)c2ccccc2)n1,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)COc1ccc2c(c1)OCO2,test_scaffolds
CCN(Cc1ccccc1)C(=O)COc1ccc2c(c1)OCO2,test_scaffolds
O=C(COc1ccc2c(c1)OCO2)NCCN1CCOCC1,test_scaffolds
O=C(COc1ccc2c(c1)OCO2)N1CCCCCC1,test_scaffolds
CCCSc1ccccc1C(=O)Nc1nncs1,test_scaffolds
CCCSc1ccccc1C(=O)Nc1nnc(C(F)(F)F)s1,test_scaffolds
CCCSc1ccccc1C(=O)Nc1nnc(CC)s1,test_scaffolds
Cc1cc(C)nc(NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)n1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2NC(C)=O)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2NC(=O)CC(C)(C)C)s1,test_scaffolds
Cc1nc(-c2ccncc2)ncc1C(C)NCc1ccccn1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2NC(=O)C(C)(C)CC)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2NC(=O)CC(C)C)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2NC(=O)C(C)CC)s1,test_scaffolds
CCCC(C)C(=O)Nc1ccccc1C(=O)Nc1nnc(CC)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2NC(=O)COC)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2NC(=O)C(C)(C)C)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2NC(=O)C(CC)CC)s1,test_scaffolds
CCC(=O)Nc1ccccc1C(=O)Nc1nnc(CC)s1,test_scaffolds
CCCC(=O)Nc1ccccc1C(=O)Nc1nnc(CC)s1,test_scaffolds
CCCCC(=O)Nc1ccccc1C(=O)Nc1nnc(CC)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2NC(=O)N(C)C)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2NC(=O)N(CC)CC)s1,test_scaffolds
COc1ccccc1CN(C(=O)Nc1cccc(C(C)=O)c1)C1CC1,test_scaffolds
Cc1ccccc1-n1c(C)nnc1SCc1nccn1C,test_scaffolds
CCNc1nc(SCc2nccn2C)nc2ccccc12,test_scaffolds
CCC(C)(C)c1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
CCC(C)(C)c1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
CCC(C)(C)c1nnc(NC(=O)c2cccc(OC)c2)s1,test_scaffolds
CCC(C)(C)c1nnc(NC(=O)c2ccc(OC(C)=O)cc2)s1,test_scaffolds
CCC(C)(C)c1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
CCC(C)Sc1nnc(NC(=O)COc2ccccc2)s1,test_scaffolds
CCC(C)(C)c1nnc(NC(=O)c2cccc(F)c2)s1,test_scaffolds
CCC(=O)Nc1ccc(C(=O)Nc2nnc(C(C)(C)CC)s2)cc1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Nc2nnc(C(C)(C)CC)s2)c1,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccc(OC)cc2)cc1,test_scaffolds
CCOC(=O)CSc1nc(=O)cc(N)n1-c1ccc(C)cc1,test_scaffolds
CCOC(=O)CSc1nc(=O)cc(N)n1-c1cccc(C)c1,test_scaffolds
CCOC(=O)CSc1nc(=O)cc(N)n1-c1ccccc1C,test_scaffolds
CCOC(=O)CSc1nc(=O)cc(N)n1-c1cccc(Cl)c1,test_scaffolds
CCOC(=O)CSc1nc(=O)cc(N)n1-c1ccc(C)c(C)c1,test_scaffolds
Cc1ccc(-n2c(N)cc(=O)nc2SCC(N)=O)cc1,test_scaffolds
Cc1cccc(-n2c(N)cc(=O)nc2SCC(N)=O)c1,test_scaffolds
Cc1ccccc1-n1c(N)cc(=O)nc1SCC(N)=O,test_scaffolds
NC(=O)CSc1nc(=O)cc(N)n1-c1cccc(Cl)c1,test_scaffolds
NC(=O)CSc1nc(=O)cc(N)n1-c1ccccc1Cl,test_scaffolds
COc1ccc(-n2c(N)cc(=O)nc2SCC(N)=O)cc1,test_scaffolds
Cc1ccc(-n2c(N)cc(=O)nc2SCC(N)=O)cc1C,test_scaffolds
Cc1nc(-c2cccc(NC(=O)C3CCCc4ccccc43)c2)n[nH]1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)C3CC(=O)N(C(C)C)C3)c2)n[nH]1,test_scaffolds
CCN1CC(C(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)CC1=O,test_scaffolds
Cc1nc2ccc(CCNc3ccccc3)cc2c(=O)[nH]1,test_scaffolds
CCCc1c(C#N)c(N)nc2sc(C#N)c(N)c12,test_scaffolds
CCCCc1c(C#N)c(N)nc2sc(C#N)c(N)c12,test_scaffolds
CCN1C(=O)N2CN(c3ccccc3)CN3C(=O)N(CC)C1C23,test_scaffolds
O=C1CC(C(=O)NCCCO)C(c2ccccc2)O1,test_scaffolds
CCCCN1Cc2ccccc2CC1c1nnc(C)o1,test_scaffolds
N#CCCCOc1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
CC(C)COc1ccccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
Cc1ccc(NCc2c[nH]nc2-c2ccc3c(c2)OCCO3)cc1,test_scaffolds
CCOC(=O)c1cc2c(N)c(C(=O)OCC)sc2nc1N,test_scaffolds
CCOC(=O)c1cc2c(N)c(C(N)=O)sc2nc1N,test_scaffolds
Cc1ccc(CNC(=O)CCC(=O)Nc2ccc(C)c(C)c2)cc1,test_scaffolds
Cc1nc(SCC(=O)Nc2ccccn2)c(C#N)cc1C#N,test_scaffolds
Cc1nc(SCC(=O)Nc2nccs2)c(C#N)cc1C#N,test_scaffolds
O=C(CSc1ccccn1)N1CCN(C(=O)c2ccccc2)CC1,test_scaffolds
O=C(COC(=O)c1coc(CO)c1)c1ccc(Br)cc1,test_scaffolds
COC(=O)c1cc2cc(Br)ccc2nc1C(=O)OC,test_scaffolds
COC(=O)c1ccc2c3c(ccc(C(=O)N4CCOCC4)c13)CC2,test_scaffolds
CC1(C)NC(=O)C(c2ccccc2)N=C1c1ccccc1,test_scaffolds
O=C(CCC(=O)Nc1ccc(F)cc1)NCc1ccccc1,test_scaffolds
CC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3C)C2)cc1,test_scaffolds
O=C(CCC(=O)Nc1cccc(Cl)c1)NCc1ccccc1,test_scaffolds
CCOC(=O)C1CC(C)N(C(=O)c2ccccc2)c2ccc(C)cc21,test_scaffolds
CC=CNC(=O)c1cc(C)nc2c(Cl)cccc12,test_scaffolds
CCCNC(=O)c1cc(C)nc2c(Cl)cccc12,test_scaffolds
COc1nnc(NC(=O)c2ccc(F)cc2)s1,test_scaffolds
CC(Oc1ccc(C(=O)Nc2cn[nH]c2)cn1)c1ccccc1,test_scaffolds
CCC(=O)NCc1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1,test_scaffolds
Cc1nc2ccc(S(=O)(=O)NC3CCCCC3)cc2s1,test_scaffolds
COCC(=O)CSc1nc2ccccc2n1-c1ccccc1,test_scaffolds
CCNC(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
CCCNC(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
O=C(CNCc1ccccc1)Nc1nc(C(F)(F)F)ccc1Cl,test_scaffolds
COC(=O)c1ccc(-n2nnnc2SCc2ccccc2F)cc1,test_scaffolds
CCOC(=O)c1nn(-c2ccccc2)cc1OCc1c(C)noc1C,test_scaffolds
O=C(Nc1ccc2[nH]c(CCCO)nc2c1)C1CCCCC1,test_scaffolds
CCc1ccc2c(c1)C(O)(CC(=O)c1ccc(Cl)cc1)NC2=O,test_scaffolds
Cc1ccc(OCc2nnc(-c3ccco3)o2)cc1C,test_scaffolds
CC(=O)c1ccccc1Sc1nnc2ccccn12,test_scaffolds
FC(F)(F)c1ccc(CNc2ncccn2)cc1,test_scaffolds
N#CCC1CCN1C(c1ccccc1)c1ccccc1,test_scaffolds
CCOC(=O)c1cnc2cn[nH]c2c1Nc1ccccc1,test_scaffolds
Cc1ccc(NC2Nc3nonc3NC2=O)cc1C,test_scaffolds
COc1cc(NC(=O)C2CC=CCC2C(=O)OC(C)C)nc(OC)n1,test_scaffolds
CC(c1ccccc1)n1cccc(C(=O)CN(C)c2ccccc2)c1=O,test_scaffolds
O=C(CSc1ccccn1)OCc1ccccc1,test_scaffolds
CCOC(=O)c1sc(-c2ccccc2)cc1NC(C)=O,test_scaffolds
CCC(=O)Cc1nnc(NC(=O)c2ccccc2F)s1,test_scaffolds
CCC(=O)Cc1nnc(NC(=O)c2ccccc2C)s1,test_scaffolds
CCC(=O)Cc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1,test_scaffolds
CCC(=O)Cc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1,test_scaffolds
Cc1ccc(OC(=O)CCC(=O)N2CCC(C)CC2)cc1,test_scaffolds
COc1cccc(OC(=O)CCC(=O)Nc2nc(C)cs2)c1,test_scaffolds
COc1cccc(OC(=O)CCC(=O)Nc2ccc(Cl)cc2)c1,test_scaffolds
COc1cccc(OC(=O)CCC(=O)Nc2ccc(F)cc2)c1,test_scaffolds
COc1cccc(OC(=O)CCC(=O)Nc2cccc(F)c2)c1,test_scaffolds
COc1cccc(OC(=O)CCC(=O)Nc2ccccc2F)c1,test_scaffolds
COc1cccc(OC(=O)CCC(=O)Nc2ccc(F)cc2F)c1,test_scaffolds
COc1cccc(OC(=O)CCC(=O)Nc2ccccc2)c1,test_scaffolds
COc1cccc(OC(=O)CCC(=O)Nc2ccc(C)cc2)c1,test_scaffolds
COc1cccc(OC(=O)CCC(=O)Nc2ccccc2C)c1,test_scaffolds
COc1cccc(OC(=O)CCC(=O)Nc2cccc(C)c2C)c1,test_scaffolds
COc1cccc(OC(=O)CCC(=O)Nc2ccc(C)cc2C)c1,test_scaffolds
COc1cccc(OC(=O)CCC(=O)Nc2cc(C)ccc2C)c1,test_scaffolds
COc1cccc(OC(=O)CCC(=O)N2CCCCC2)c1,test_scaffolds
COc1cccc(OC(=O)CCC(=O)NC2CCCCCC2)c1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2ccccc2)c(C)s1,test_scaffolds
O=C(NCCOc1ccc2oc3ccccc3c2c1)c1cccnc1,test_scaffolds
Nc1cc(=O)n(C2c3ccccc3Oc3ccccc32)c(=O)[nH]1,test_scaffolds
Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCCCCC1,test_scaffolds
COc1ccc(-c2nnc(NC(=O)Nc3ccccc3)o2)cc1,test_scaffolds
CC(=O)Oc1ccccc1C(=O)Nc1nnc(C(C)(C)C)s1,test_scaffolds
CNc1nc(-c2ccc(C(F)(F)F)cc2)cs1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2cc(C)cc(C)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2cccc(C)c2C)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2cccc(C)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccccc2C#N)CC1,test_scaffolds
Cc1ccc(C)n1NC(=O)c1ccc2ccccc2c1,test_scaffolds
O=C(CNc1ccc2c(c1)Cc1ccccc1-2)N1CCCC1,test_scaffolds
O=C(CC1C(=O)OCCN1Cc1ccccc1)NCc1ccccc1,test_scaffolds
O=C(NCCOc1cccc2ccccc12)c1ccc[nH]c1=O,test_scaffolds
Cc1noc(NC(=O)CSc2nc(-c3ccccc3F)n[nH]2)n1,test_scaffolds
O=c1[nH]cc(N2CCN(Cc3ccccc3)CC2)c(=O)[nH]1,test_scaffolds
COC(=O)C(NC(=O)c1ccnc2ccccc12)C(C)C,test_scaffolds
Cc1csc2ncc(C(=O)N3CCN(C)CC3)c(=O)n12,test_scaffolds
Cc1cn(C2(F)OC(CO)C(O)C2(F)F)c(=O)[nH]c1=O,test_scaffolds
COc1ccc(CNc2cc(C)nc3cc(C)nn23)cc1,test_scaffolds
Cc1nc(C)c(C(=O)N2CC(=O)Nc3ccccc32)s1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ccc(O)cc2)CC1,test_scaffolds
N#Cc1ccc(NC(=O)CCC(=O)N2CCc3sccc3C2)cc1,test_scaffolds
CC(NC(=O)C1CCCN(C(=O)C(C)(C)C)C1)c1ccccc1,test_scaffolds
Cc1ccnc(NC(=O)C2CCCN(C(=O)C(C)(C)C)C2)c1,test_scaffolds
COc1ccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)cc1,test_scaffolds
CC(C)(C)C(=O)N1CCCC(C(=O)NCc2ccccc2)C1,test_scaffolds
Cc1ccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)cc1,test_scaffolds
CC(C)(C)C(=O)N1CCCC(C(=O)NCc2ccc(Cl)cc2)C1,test_scaffolds
CC(C)(C)C(=O)N1CCCC(C(=O)NCc2ccccc2Cl)C1,test_scaffolds
CN(C)C(=O)Cc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCOc1ccc(-c2csc(CC(=O)N(C)C)n2)cc1,test_scaffolds
CC(C)c1ccc(-c2csc(CC(=O)N(C)C)n2)cc1,test_scaffolds
CC(=O)Nc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)ccc1C,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)o1,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)NC(C)CN1CCCC1=O,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1C,test_scaffolds
CCCOc1ccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)c(C)c1,test_scaffolds
CC(C)C(C)N(C1CC1)S(=O)(=O)N(C)C1CCCCC1,test_scaffolds
COCCCn1c(SC(C)c2ccc3ccccc3c2)n[nH]c1=O,test_scaffolds
CC(C)C(C)NC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CN(C)C(=O)CCNC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)c1cc2c([nH]c1=O)CCCC2=O,test_scaffolds
COC(=O)C(NC(=O)Cc1c(C)nc2ccccc2c1C)C(C)C,test_scaffolds
CC(C)n1nccc1NC(=O)CCCOc1cccc(F)c1,test_scaffolds
CC(C)n1nccc1NC(=O)CCCOc1ccccc1F,test_scaffolds
O=C1CCN(C(=O)CCSc2ccc(F)cc2)CCN1,test_scaffolds
Clc1ccc(-c2n[nH]c(SCc3nnc(C4CCC4)o3)n2)cc1,test_scaffolds
Cc1cc(C)n(CCC(=O)N2CCNC(=O)CC2)n1,test_scaffolds
O=C1CCN(C(=O)C2(c3ccccc3)CCC2)CCN1,test_scaffolds
Cc1oc(C)c(C(=O)N2CCNC(=O)CC2)c1C,test_scaffolds
O=C1CCN(C(=O)CCSc2ccccc2F)CCN1,test_scaffolds
O=C1CCN(C(=O)c2sccc2-c2ccccc2)CCN1,test_scaffolds
O=C1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CCN1,test_scaffolds
O=C1CCN(C(=O)CCSc2ccc(Cl)cc2)CCN1,test_scaffolds
O=C1CCN(C(=O)CCSc2ccccc2Cl)CCN1,test_scaffolds
O=C1CCN(C(=O)CCSc2ccccc2)CCN1,test_scaffolds
Cc1ccc(SCCC(=O)N2CCNC(=O)CC2)cc1,test_scaffolds
Cc1ccc(SCCC(=O)N2CCNC(=O)CC2)cc1C,test_scaffolds
O=C(CSc1nc(-c2cccnc2)n[nH]1)Nc1nccs1,test_scaffolds
Cc1cc(NC(=O)CCCOc2ccccc2F)n(C)n1,test_scaffolds
Cc1ccc(C(=O)CSc2nc(-c3cccnc3)n[nH]2)cc1,test_scaffolds
O=C(Nc1cc(-c2cccs2)n[nH]1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CCOC1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3ccc(OC(F)F)cc3)nn12,test_scaffolds
CC(Cc1ccsc1)NC(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
CC1CN(C(=O)c2cccc3c2OCO3)C(C)CO1,test_scaffolds
COC(=O)c1sccc1NC(=O)c1cscn1,test_scaffolds
O=C(Nc1ccc(OC2CCCC2)cc1)c1cscn1,test_scaffolds
COC(=O)CCCN(C)C(=O)c1ccc2ncccc2c1,test_scaffolds
COc1cc(CNC(=O)c2ccnc(F)c2)ccn1,test_scaffolds
CN(Cc1ccccn1)C(=O)c1sc2ccccc2c1Cl,test_scaffolds
FC(F)(F)c1ccccc1CNc1ncccn1,test_scaffolds
CCC(NC(=O)C1CCCN(C(=O)C2CC2)C1)c1cccc(Cl)c1,test_scaffolds
CCc1ccc(C(=O)Nc2ccc(Sc3nncn3C)cc2)o1,test_scaffolds
Cc1ccccc1SCCOc1ccc(S(N)(=O)=O)cc1,test_scaffolds
CC(c1cccc(Cl)c1)N1CCN(CCO)CC1,test_scaffolds
O=c1c2cc(Cl)cc(Cl)c2ncn1CCn1cccn1,test_scaffolds
CCOc1nnc(CSc2nccn2-c2cccc(OC)c2)s1,test_scaffolds
CCOc1nnc(CSc2nccn2-c2cccc(C)c2)s1,test_scaffolds
Cc1cc(C(=O)Cn2cc(Cl)cn2)c(C)n1CCc1cccs1,test_scaffolds
O=C(Cn1cc(Cl)cn1)N1CCc2ccccc21,test_scaffolds
O=C(c1cc(Br)c[nH]1)N1CCCOCC1,test_scaffolds
CCOc1ccc2nc(NC(=O)c3ccnc(F)c3)sc2c1,test_scaffolds
CC(=O)c1cccc(NC(=O)NCCc2ccc(O)cc2)c1,test_scaffolds
CCc1nc(COc2ccc(C(=O)OC)cc2)no1,test_scaffolds
CCc1nc(COc2cccc(Cl)c2Cl)no1,test_scaffolds
O=C(Nc1ccc(O)cc1)c1cccc2ncccc12,test_scaffolds
CCN(C(=O)c1ccc[nH]1)C(C)c1cc2ccccc2o1,test_scaffolds
Cc1cccc(NC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1,test_scaffolds
Cc1csc(Sc2ccc(NC(=O)N3CCOCC3)cc2)n1,test_scaffolds
COC(=O)c1cccc(NC(=O)CN2CCOCC2(C)C)c1,test_scaffolds
COc1ccc2c(c1)CN(Cc1nc3ccccc3s1)CC2,test_scaffolds
CC(=O)Nc1cc(C(=O)OCCCc2ccncc2)ccc1F,test_scaffolds
CCc1sc(C(=O)Nc2nnc(C(F)F)s2)cc1C,test_scaffolds
Cc1ccc(C)c(C(=O)Cn2c(-c3cccs3)noc2=O)c1,test_scaffolds
O=C(Nc1cc[nH]n1)c1nc(-c2cccs2)n(-c2ccccc2)n1,test_scaffolds
Cc1noc(C)c1CNC(=O)Nc1cccc(Cl)c1,test_scaffolds
Cc1noc(C)c1CNC(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1ccc(NC(=O)NCc2c(C)noc2C)cc1,test_scaffolds
COc1cccc(NC(=O)NCc2c(C)noc2C)c1,test_scaffolds
Cc1noc(C)c1CNC(=O)Nc1cccc(S(N)(=O)=O)c1,test_scaffolds
Cc1noc(C)c1CNC(=O)Nc1cccc(C#N)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)NCc2c(C)noc2C)c1,test_scaffolds
CCOC1CCCN(S(=O)(=O)N2CCCCCC2)C1,test_scaffolds
COc1ccc(N2CC(C(=O)N(C)c3cccc(C#N)c3)CC2=O)cc1,test_scaffolds
COc1ccc(CNC(=O)CNC(=O)c2c(C)noc2C)cc1,test_scaffolds
CC(C)CCc1nc(CSc2nnnn2C)cs1,test_scaffolds
COCCNC(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
COCC(C)NC(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
C=C(C)CN(CC)C(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
CC(C)(C)c1ncc(NC(=O)N2CCCCCC2)cn1,test_scaffolds
CCOC(=O)N1CCC(NC(=O)NCC2CC=CCC2)CC1,test_scaffolds
CC1CCN(C(=O)C2CCOC2)c2cc(Cl)ccc2S1,test_scaffolds
COc1ncccc1C(=O)NCc1ccc(-n2ccnc2)cc1,test_scaffolds
Cc1ccccc1OCCCN1C(=O)c2ccccc2S1(=O)=O,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cccc3c2OCCO3)cc1,test_scaffolds
COc1cccc(NC(=O)c2cccc3c2OCCO3)c1,test_scaffolds
COc1ccc(NC(=O)c2cccc3c2OCCO3)cc1,test_scaffolds
COc1cc(NC(=O)c2cccc3c2OCCO3)cc(OC)c1OC,test_scaffolds
COc1ccc(NC(=O)c2cccc3c2OCCO3)cc1OC,test_scaffolds
COc1cc(NC(=O)c2cccc3c2OCCO3)cc(OC)c1,test_scaffolds
COCc1cccc(NC(=O)c2cccc3c2OCCO3)c1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccccc2C(F)(F)F)c(C)o1,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3cccc(F)c3F)CC2=O)cc1,test_scaffolds
Cc1cc(C(C)NC(=O)c2n[nH]c3ccccc23)c(C)o1,test_scaffolds
CCOC(=O)C(C)N1CCN(C(C)c2ccccc2Cl)CC1,test_scaffolds
O=C(Nc1cc(Cl)ccc1O)c1cccc2c1OCCO2,test_scaffolds
COc1ncccc1C(=O)N1CCC(Nc2ccc(F)cc2)CC1,test_scaffolds
Cc1ccc(NC(=O)c2cccc3ncccc23)c(O)c1,test_scaffolds
COc1cccc(CNC(=O)Nc2c(C)noc2C)c1,test_scaffolds
COc1ccc(CNC(=O)Nc2c(C)noc2C)cc1OC,test_scaffolds
COc1ccc(CNC(=O)Nc2c(C)noc2C)cc1,test_scaffolds
Cc1ccc(CNC(=O)Nc2c(C)noc2C)cc1,test_scaffolds
CC(NC(=O)Nc1ccccc1)C(O)c1ccc(Br)cc1,test_scaffolds
CC(C)(C(=O)NCc1ccccc1)c1ccc2c(c1)OCCO2,test_scaffolds
CC(=O)NCCNC(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
CC(C)NC(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
COC(=O)c1c[nH]c2ncc(Br)cc12,test_scaffolds
CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)c1,test_scaffolds
COCc1nc(Nc2cn[nH]c2)c2c(-c3ccccc3)csc2n1,test_scaffolds
OC1CCCC1N1CCN(CC(F)(F)F)CC1,test_scaffolds
COCCNc1nc(-c2cc(C)ccc2OC)cs1,test_scaffolds
CC(=O)C1C(O)CC2(C)CCC(C(C)C)C(O)C12,test_scaffolds
O=C(C1CCCc2ccccc21)N1CCC(n2cncn2)CC1,test_scaffolds
NS(=O)(=O)c1cnn(CC(=O)NC2CCCCCC2)c1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCC(n3cncn3)CC2)cc1,test_scaffolds
N#Cc1ccc(S(=O)(=O)N2CCC(n3cncn3)CC2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(n3cncn3)CC2)cc1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N2CCC(n3cncn3)CC2)c(C)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(n3cncn3)CC2)cc1C,test_scaffolds
O=S(=O)(c1ccc(F)c(Cl)c1)N1CCC(n2cncn2)CC1,test_scaffolds
O=C(NCC(Cc1ccccc1)NC(=O)c1ccc[nH]1)c1ccc[nH]1,test_scaffolds
CN(C)C(=O)CCN1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
CC(NC(=O)NCC1CCN(S(C)(=O)=O)CC1)c1ccccc1,test_scaffolds
COc1cc(CNC(=O)c2nccc3ccccc23)ccc1O,test_scaffolds
C=CCN(Cc1cc(Br)ccc1F)C(=O)C1CC1,test_scaffolds
Cn1c(Cn2c(-c3ncccn3)noc2=O)nc2ccccc2c1=O,test_scaffolds
Cn1ccnc1Sc1ccc(F)cc1NC(=O)C1CC1,test_scaffolds
CN(Cc1nnc2ccccn12)C(=O)C1CCCc2ccccc21,test_scaffolds
CC(=O)N(CCc1ccccc1)Cc1ccncc1,test_scaffolds
Cc1noc(C)c1NC(=O)N(C)Cc1cccc(Cl)c1,test_scaffolds
CCN(Cc1ccccc1)C(=O)Nc1c(C)noc1C,test_scaffolds
COc1ccc(CN(C)C(=O)Nc2c(C)noc2C)cc1,test_scaffolds
CCOc1ccc(CN(C)C(=O)Nc2c(C)noc2C)cc1,test_scaffolds
CCc1ccc(CN(C)C(=O)Nc2c(C)noc2C)cc1,test_scaffolds
Cc1noc(C)c1NC(=O)N(C)Cc1ccccc1Cl,test_scaffolds
Cc1noc(C)c1NC(=O)N(C)Cc1c(F)cccc1Cl,test_scaffolds
COc1cc(CNC(=O)Nc2c(C)noc2C)cc(OC)c1OC,test_scaffolds
Cc1noc(C)c1NC(=O)NC(C)c1ccccc1,test_scaffolds
Cc1noc(C)c1NC(=O)NCc1ccccc1Cl,test_scaffolds
O=C(NCCCNC(=O)c1cccc(O)c1)Nc1cccc(Cl)c1,test_scaffolds
O=C(NCCCNC(=O)c1cccc(O)c1)Nc1ccc(F)cc1,test_scaffolds
Cc1ccc(NC(=O)NCCCNC(=O)c2cccc(O)c2)cc1,test_scaffolds
O=C(CNC(=O)Nc1cccnc1)Nc1cccc2cccnc12,test_scaffolds
Cc1ccc(-n2nnnc2SC2CCCC2)cc1,test_scaffolds
CC(=O)Nc1cc(F)c(F)cc1NC(=O)CCCNC(=O)C1CC1,test_scaffolds
O=C(Nc1ccc(F)cc1)NC(Cc1ccccc1)C(=O)NC1CC1,test_scaffolds
N#Cc1cccc(NC(=O)NC(Cc2ccccc2)C(=O)NC2CC2)c1,test_scaffolds
Cc1ccccc1-c1noc(=O)n1CC(=O)NC(C)C,test_scaffolds
CCc1nc(CC(=O)N(CC(F)(F)F)c2ccccn2)cs1,test_scaffolds
Cc1ccc(N(C)C(=O)C2CC2c2cnn(C)c2)cc1,test_scaffolds
Cc1ccc(N(C)C(=O)CCc2c(C)nc3c(C#N)cnn3c2C)cc1,test_scaffolds
Cc1ccc(N(C)C(=O)CCc2c(C)nc3cc(C)nn3c2C)cc1,test_scaffolds
CCCC(=O)NC1CCCN(C(=O)Cc2noc3ccccc23)C1,test_scaffolds
Cc1ccc(N(C)C(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)NCc3ccc(F)c(Cl)c3)cc21,test_scaffolds
Cc1noc(C)c1CNS(=O)(=O)Cc1cccc(C(F)(F)F)c1,test_scaffolds
Cc1noc(C)c1CNS(=O)(=O)Cc1ccccc1F,test_scaffolds
Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3cncn3)CC2)c1C,test_scaffolds
O=S(=O)(c1cc(F)ccc1F)N1CCC(n2cncn2)CC1,test_scaffolds
CC(C)C(NC(=O)Cc1cccs1)c1nnc2ccccn12,test_scaffolds
CCCC(=O)NCC1CCCN(C(=O)Cc2noc3ccccc23)C1,test_scaffolds
CC(C)C(NC(=O)CCC1CCCC1)c1nc(-c2cccnc2)no1,test_scaffolds
O=C(CNC(=O)C1CC2CCC1C2)Nc1ccc(-n2cncn2)cc1,test_scaffolds
COc1ccc(-c2noc(=O)n2CC(C)C)cc1OC,test_scaffolds
COc1ccc(-c2noc(=O)n2CC(N)=O)cc1OC,test_scaffolds
COc1ccc(NC(=O)Cc2ccc(C)cc2)cc1-n1nnnc1C,test_scaffolds
COc1ccc(Cl)cc1N1CCC(NC(=O)c2cnc(C)cn2)C1,test_scaffolds
Cc1cc(NC(=O)CNC(=O)c2cc3c(s2)CCCC3)n(C)n1,test_scaffolds
O=C(NCCNc1ccc2ccccc2n1)NCCc1ccccn1,test_scaffolds
CCc1noc(CN(C)S(=O)(=O)c2cccs2)n1,test_scaffolds
O=C(Nc1cccc(Br)c1)NC1CCCCC1O,test_scaffolds
Cc1ccc(NC(=O)NC2CCCCC2O)cc1C,test_scaffolds
Cc1cc(C)c(NC(=O)NC2CCCCC2O)c(C)c1,test_scaffolds
CSc1cccc(NC(=O)NC2CCCCC2O)c1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)NC1CCCCC1O,test_scaffolds
O=C(Nc1cc(Cl)cc(Cl)c1)NC1CCCCC1O,test_scaffolds
O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCCCC1O,test_scaffolds
CC(C)c1ccccc1NC(=O)NC1CCCCC1O,test_scaffolds
Cc1cc(NC(=O)NC2CCCCC2O)ccc1Br,test_scaffolds
COc1ccc(NC(=O)NC2CCCCC2O)cc1OC,test_scaffolds
COc1cc(NC(=O)NC2CCCCC2O)cc(OC)c1,test_scaffolds
Cc1ccc(F)cc1NC(=O)NC1CCCCC1O,test_scaffolds
COc1ccc(OC)c(NC(=O)NC2CCCCC2O)c1,test_scaffolds
COc1ccc(NC(=O)NC2CCCCC2O)cc1Cl,test_scaffolds
Cc1cccc(C)c1NC(=O)NC1CCCCC1O,test_scaffolds
COc1cc(OC)c(NC(=O)NC2CCCCC2O)cc1Cl,test_scaffolds
Cc1cc(Br)ccc1NC(=O)NC1CCCCC1O,test_scaffolds
COc1cc(NC(=O)NC2CCCCC2O)c(OC)cc1Cl,test_scaffolds
CCCOC(=O)c1ccc(NC(=O)NC2CCCCC2O)cc1,test_scaffolds
CCC(Sc1nnnn1C1CCCC1)C(N)=O,test_scaffolds
COc1ccc(S(=O)(=O)NCc2cccc3c2OCCO3)cc1,test_scaffolds
COc1ccc(OCCCNc2ncc(C#N)cc2Cl)cc1,test_scaffolds
N#Cc1cnc(N2CCN(C(=O)C3CCCCC3)CC2)c(Cl)c1,test_scaffolds
Cc1cc(Sc2ncccn2)ccc1NC(=O)CCc1ccco1,test_scaffolds
CN(CC1=NS(=O)(=O)c2ccccc2N1)c1ccc(F)c(F)c1,test_scaffolds
CN(CC1=NS(=O)(=O)c2ccccc2N1)c1ccccc1F,test_scaffolds
Cc1cc(C)nc(-n2nc(C)cc2NC(=O)Cc2cccs2)n1,test_scaffolds
CN(CC(=O)Nc1cccc2cccnc12)C(=O)OC(C)(C)C,test_scaffolds
Cc1noc(C)c1CNS(=O)(=O)Cc1ccccc1Cl,test_scaffolds
CC(=O)c1ccc(-n2c(C)cn(CCC#N)c2=O)cc1,test_scaffolds
CC(=O)c1ccc(-n2c(C)cn(CCC(N)=O)c2=O)cc1,test_scaffolds
CN(CC(=O)Nc1ccc2ncccc2c1)C(=O)OC(C)(C)C,test_scaffolds
O=C(Nc1ccc(Cl)cc1F)NC1CCCCC1O,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)NC1CCCCC1O,test_scaffolds
CC(C)Oc1ccc(NC(=O)NC2CCCCC2O)cc1,test_scaffolds
Cc1cc(Br)cc(C)c1NC(=O)NC1CCCCC1O,test_scaffolds
Cc1noc(C)c1NC(=O)N(C)Cc1ccc(Br)cc1,test_scaffolds
C=CCOc1ccc(CN(C)C(=O)Nc2c(C)noc2C)cc1,test_scaffolds
Cc1noc(C)c1NC(=O)NCc1cccc(Cl)c1,test_scaffolds
Cc1noc(C)c1NC(=O)N(C)C(C)c1ccccc1,test_scaffolds
Cc1noc(C)c1NC(=O)NC(C)c1ccc(Cl)cc1,test_scaffolds
Cc1noc(C)c1NC(=O)NC(C)c1ccccc1Br,test_scaffolds
Nc1nc(SCc2ccn(-c3ccccc3)n2)n[nH]1,test_scaffolds
CCN(Cc1ccccc1)C(=O)C(C)Sc1nnnn1C,test_scaffolds
Cc1ccc(C)c(COC(=O)c2nc3nccc(C)n3n2)c1,test_scaffolds
CCOC(=O)c1ccc(OCC(=O)N2CCC(C)CC2)cc1,test_scaffolds
COC(=O)c1cccc(OCC(=O)N2CCC(C)CC2)c1,test_scaffolds
CCOC(=O)C1CCN(C(=O)C(C)Sc2nc(C)cs2)CC1,test_scaffolds
Cc1csc(SC(C)C(=O)N2CCC(C)CC2)n1,test_scaffolds
COc1cccc(OC)c1OCC(=O)N1CCC(C)CC1,test_scaffolds
COc1cccc(OC)c1OCC(=O)N1C(C)CCCC1C,test_scaffolds
COc1cc(C)ccc1OCC(=O)Nc1nnc(CC(C)C)s1,test_scaffolds
CC1CCN(C(=O)COc2ccc(F)c(F)c2)CC1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(F)c(F)c1,test_scaffolds
COc1cccc(C(N)=O)c1OCCOc1ccccc1C,test_scaffolds
CCOc1ccc(CC(=O)N(C)Cc2ccccc2F)cc1,test_scaffolds
CCC(CC)C(=O)N1CCN(Cc2cc(OC)ccc2OC)CC1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1c(F)cccc1F,test_scaffolds
CCCC(C)C(=O)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1,test_scaffolds
O=C(Nc1nnc(C2CC2)s1)c1cc2ccccc2[nH]1,test_scaffolds
COC(=O)C(NC(=O)c1ccc2ncccc2c1)C(C)C,test_scaffolds
COC(=O)CCNC(=O)c1ccc2ncccc2c1,test_scaffolds
COC(=O)CN(C)C(=O)c1ccc2ncccc2c1,test_scaffolds
CCOC(=O)CNC(=O)c1ccc2ncccc2c1,test_scaffolds
CCN(CCC(=O)OC)C(=O)c1ccc2ncccc2c1,test_scaffolds
CCOC(=O)C(C)NC(=O)c1ccc2ncccc2c1,test_scaffolds
CC(C)Cc1nnc(NC(=O)CCc2nc3ccccc3s2)s1,test_scaffolds
CCN(CC)C(=O)CCc1nc2ccccc2n1-c1ccccc1,test_scaffolds
COC(=O)C(C)CN(C)C(=O)c1ccc2ncccc2c1,test_scaffolds
NS(=O)(=O)CCNC(=O)c1ccc2ncccc2c1,test_scaffolds
CCOC(=O)c1c(C2CC2)csc1NC(=O)C1CCCC1,test_scaffolds
COCCNc1nc(-c2ccc(OC(C)C)cc2)cs1,test_scaffolds
O=C(Nc1cnoc1)c1ccc(Br)cc1F,test_scaffolds
COc1ccc(Br)c(C(=O)Nc2cnoc2)c1,test_scaffolds
O=C(Nc1cnoc1)c1cc(Br)ccc1Cl,test_scaffolds
O=C(Nc1cnoc1)c1cccc(Br)c1,test_scaffolds
O=C(Nc1cnoc1)c1ccccc1Br,test_scaffolds
CCC(C)(C#N)NC(=O)c1ccc2ncccc2c1,test_scaffolds
COc1ccc(C(=O)Nc2cnoc2)cc1Br,test_scaffolds
N#Cc1ccccc1NC(=O)c1cccc2ncccc12,test_scaffolds
CC(CCNS(=O)(=O)c1cn[nH]c1)c1ccccc1,test_scaffolds
CN(c1ccccc1)c1ccc(CNC(=O)C2CCC(=O)N2)cc1F,test_scaffolds
COCCNS(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
CN(CCCNC(=O)C1CCC(=O)N1)c1ccccc1F,test_scaffolds
O=C(NCc1ccccc1N1CCCC1)c1cc(C2CC2)on1,test_scaffolds
O=C(Cn1cnnn1)N(CCc1ccccc1)Cc1cccnc1,test_scaffolds
COc1ccc(CCCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1,test_scaffolds
COCCn1cnnc1SCc1nnnn1-c1c(C)cccc1C,test_scaffolds
Cn1cnnc1SCc1nnnn1-c1ccc(OC(F)F)cc1,test_scaffolds
Cc1cccc(C)c1-n1nnnc1CSc1nncn1C,test_scaffolds
Cc1cccc(C)c1-n1nnnc1CSc1nnc(C)n1N,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)c2ccn(-c3ccccc3)n2)cc1,test_scaffolds
COC(=O)c1ccc(C(=O)N(C)CCCc2ccccc2)cc1,test_scaffolds
COc1ccc(CCC(=O)Nc2ccnn2Cc2ccc(C)o2)cc1,test_scaffolds
Cc1ccc(Cn2nccc2NC(=O)c2cc3ccccc3o2)o1,test_scaffolds
Cc1ccc(Cn2nccc2NC(=O)CCc2ccccc2)o1,test_scaffolds
Cc1ccc(Cn2nccc2NC(=O)C2CCCC2)o1,test_scaffolds
Cc1ccc(Cn2nccc2NC(=O)CC2CCCC2)o1,test_scaffolds
CC(=O)NC(C)C(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
CC(C)COC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CC(=O)NC(C)C(=O)N1CCN(Cc2cccc(C)c2)CC1,test_scaffolds
O=C(c1ccc(NC2CC2)nc1)N1CCC(n2cccc2)CC1,test_scaffolds
Cc1ccc(-c2nc(NC(=O)c3occc3C)n[nH]2)s1,test_scaffolds
CCc1ccc(C(=O)Nc2n[nH]c(-c3ccc(C)s3)n2)o1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccc(C)cc2OC)s1,test_scaffolds
CCc1ccc(CN(Cc2cccnc2)C(=O)C2CCC(=O)N2)cc1,test_scaffolds
CC(c1ccc(F)c(F)c1)N1CCN(CCO)CC1,test_scaffolds
NC(=O)CNC(=O)c1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
CCNC(=O)CN1CCN(C(C)c2ccc(Cl)cc2)CC1,test_scaffolds
CC(C)c1cc(NC(=O)COCCc2ccccc2)[nH]n1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)n3ncc(C#N)c3N)cs2)cc1,test_scaffolds
N#Cc1cnn(C(=O)c2ccc(OCC3CCCCC3)cc2)c1N,test_scaffolds
CCOC(=O)C1CCCCN1S(=O)(=O)c1ccc2c(c1)CCO2,test_scaffolds
CN(Cc1ccccc1)C(=O)CNCc1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)CNCc1ccccc1Cl,test_scaffolds
COc1ccc(CNCC(=O)N(C)Cc2ccccc2)cc1,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21,test_scaffolds
N#CC(C(=O)CCCC1CCCCC1)c1ccccn1,test_scaffolds
CCOc1ccc(CC(=O)C(C#N)c2ccccn2)cc1,test_scaffolds
O=C(NCc1cccnc1)N(Cc1ccco1)C1CCCC1,test_scaffolds
COc1ccc(C2(C(=O)NCCNC(C)=O)CCCC2)cc1,test_scaffolds
CCNC(=O)CN(CC)C(=O)C1(c2ccc(OC)cc2)CCCC1,test_scaffolds
CCc1nc(CN2CCN(c3ccc(C#N)cn3)CC2)cs1,test_scaffolds
CCCn1c(C)cc(C(=O)CN2CCN(C(C)=O)CC2)c1C,test_scaffolds
COc1cc(OC)c(C(=O)NCc2ccc3c(c2)CCC3)cc1OC,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)CCC3)cc1,test_scaffolds
CS(=O)c1ccc(C(=O)NCc2ccc3c(c2)CCC3)cc1,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c(C(=O)OCC)cc(C3CC3)nc21,test_scaffolds
CCOC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,test_scaffolds
CN1CCN(C(=O)C2CCN(C(=O)N3CCCC3)CC2)CC1,test_scaffolds
Cc1cc(CN(C)C(=O)C2CCN(C(=O)N3CCCC3)CC2)no1,test_scaffolds
Cc1noc(CCCC(=O)N2CCCCCC2c2cccn2C)n1,test_scaffolds
COc1ccc(C(C)=O)c(OCC(=O)N2CC(C)CC(C)C2)c1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2cc(OC)ccc2C(C)=O)CC1,test_scaffolds
COc1ccc(C(C)=O)c(OCC(=O)N(C)Cc2cccs2)c1,test_scaffolds
COc1ccc(C(C)=O)c(OCC(=O)N2CCC(C)CC2)c1,test_scaffolds
COc1ccc(C(C)=O)c(OCC(=O)N2CCCCC2)c1,test_scaffolds
COc1ccc(C(C)=O)c(OCC(=O)N2C(C)CCCC2C)c1,test_scaffolds
Cc1noc(CCCC(=O)N2CCN(C(=O)C(C)(C)C)CC2)n1,test_scaffolds
CC(C)c1noc(CCCC(=O)N2CCN(C(=O)N(C)C)CC2)n1,test_scaffolds
CN(C)C(=O)N1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
O=C(OCc1nnc(-c2ccccc2)o1)C1CCC1,test_scaffolds
O=C(OCc1nnc(-c2ccccc2Cl)o1)C1CCC1,test_scaffolds
COc1ccccc1NC(=O)C(C)OC(=O)C1CCCC1,test_scaffolds
CC1Cc2ccccc2N1C(=O)COC(=O)C1CCCC1,test_scaffolds
CC(C)COc1ccccc1CNS(=O)(=O)N1CCOCC1,test_scaffolds
O=S(=O)(NCc1cccc2c1OCO2)c1ccc2c(c1)OCCO2,test_scaffolds
CN(CCC#N)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccccc1C(F)(F)F,test_scaffolds
N#Cc1ccccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
OC(CNCc1cccc2c1OCO2)c1ccccc1C(F)(F)F,test_scaffolds
Cc1ccc(CN2C(=O)c3ccccc3NC2c2cscn2)cc1,test_scaffolds
COc1ccc(COC(=O)C2CCCC2)cc1OC,test_scaffolds
COc1ccc(COC(=O)c2ccco2)cc1OC,test_scaffolds
CCc1ccc(C(=O)CSc2nc(-c3cccnc3)n[nH]2)cc1,test_scaffolds
C=CCn1c(SCCn2cccn2)nc2sccc2c1=O,test_scaffolds
Cc1sc2nc(SCCn3cccn3)n(C(C)C)c(=O)c2c1C,test_scaffolds
COc1cc(C)ccc1OCC(=O)N(C)Cc1sccc1C,test_scaffolds
FC(F)(F)c1cc(Cl)c2nnc(SCCn3cccn3)n2c1,test_scaffolds
Cc1c(-c2ccccc2)sc2ncn(CCn3cccn3)c(=O)c12,test_scaffolds
O=S(=O)(c1ccc(SCCn2cccn2)nc1)N1CCCC1,test_scaffolds
CCNc1nc(SCCn2cccn2)nc2ccccc12,test_scaffolds
CC(C)CNc1nnc(SCCn2cccn2)s1,test_scaffolds
CC(NC(=O)c1ccc[nH]1)c1cccc(OC(F)F)c1,test_scaffolds
O=C(c1cc(C2CC2)on1)N1CCCC1c1ccsc1,test_scaffolds
CN(Cc1csc2ccccc12)C(=O)C1CCC(=O)N1,test_scaffolds
O=C(NCc1cccc(OCc2ccccn2)c1)c1ccc[nH]1,test_scaffolds
O=C(NCc1cccc(OCC(F)(F)F)c1)c1ccc[nH]1,test_scaffolds
CCc1ccccc1NC(=O)CN1CCN(C(=O)OCC(C)C)CC1,test_scaffolds
O=C(Nc1ccc(OCC(F)(F)F)nc1)c1ccc[nH]1,test_scaffolds
COCCc1ccc(OC(=O)c2ccc(S(C)=O)cc2)cc1,test_scaffolds
CCOC(=O)c1cccc(OC(=O)c2ccc(S(C)=O)cc2)c1,test_scaffolds
CCOc1nnc(CSc2ncn(-c3ccccc3)n2)s1,test_scaffolds
CCc1ccc(C(=O)Nc2ccccc2S(=O)(=O)N2CCCC2)o1,test_scaffolds
CCC(C)C(=O)Nc1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
CC(C)CCC(=O)Nc1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
CCCCC(=O)Nc1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1ccccc1C(=O)Nc1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
CC1CC1C(=O)Nc1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1csc(N(CC(F)(F)F)C(=O)CCCc2ccccc2)n1,test_scaffolds
Cc1cc(C(=O)N(CC(F)(F)F)c2nc(C)cs2)on1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2cc(F)ccc2F)[nH]1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2cc(F)ccc2F)s1,test_scaffolds
COc1ccc2c(c1)CCN2C(=O)NCC1(C(N)=O)CCOCC1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N(CC3CCOC3)C3CC3)n[nH]2)s1,test_scaffolds
O=C(CCNC(=O)OCC(F)(F)F)Nc1cnc2ccccc2c1,test_scaffolds
O=C(Nc1ccc(-c2csnn2)cc1)c1cc(Br)c[nH]1,test_scaffolds
Cc1cc(C)n2cc(CN3CCN(C(=O)C4CCCO4)CC3)nc2n1,test_scaffolds
CC(C)N(CC(N)=O)C(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
Cc1nn(CC(C)C)c2sc(C(=O)N(C)CC(N)=O)cc12,test_scaffolds
CCNC(=O)c1cccc(C)c1OCC(=O)N(C)Cc1cccs1,test_scaffolds
CCNC(=O)c1cccc(C)c1OCC(=O)N1C(C)CCCC1C,test_scaffolds
O=C(NCc1ccc(-n2cncn2)nc1)c1cc(Cl)ccn1,test_scaffolds
Cn1nnnc1SCC(=O)N(Cc1ccco1)CC(F)(F)F,test_scaffolds
O=C(OCc1ccccc1F)c1cncc(Br)c1,test_scaffolds
O=C(COC(=O)CC1CCCC1)NC1CCCCC1,test_scaffolds
Cc1cc(C(=O)CN2CCN(S(C)(=O)=O)CC2)c(C)[nH]1,test_scaffolds
CCc1noc(COc2cccc3c2CCC3=O)n1,test_scaffolds
CC(C)OCCC(=O)N1CCN(Cc2ccc(C(N)=O)cc2)CC1,test_scaffolds
CCOC(C)C(=O)N1CCN(Cc2ccc(C(N)=O)cc2)CC1,test_scaffolds
CC(C)Oc1cccc(C(C)NC(=O)c2ccc[nH]2)c1,test_scaffolds
CC(=O)c1cccc(OCC(=O)NCc2ccc3c(c2)CCC3)c1,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)NCc1ccc2c(c1)CCC2,test_scaffolds
O=C(NCc1ccc2c(c1)CCC2)c1c(F)cccc1F,test_scaffolds
Cc1cc(C)n2cc(CSc3nnc(C4CC4)n3C)nc2n1,test_scaffolds
CCn1cnnc1CNC(=O)c1occc1-c1ccccc1,test_scaffolds
N#Cc1cc(C#N)c(SCCCC(=O)c2ccc(F)cc2)nc1N,test_scaffolds
N#Cc1cc(C#N)c(SCc2cn3ccccc3n2)nc1N,test_scaffolds
N#Cc1cc(C#N)c(SCc2cn3cc(Cl)ccc3n2)nc1N,test_scaffolds
CCn1cnnc1CNC(=O)c1cc2ccc(C)cc2[nH]1,test_scaffolds
O=C(NC1COc2ccccc21)N(CC1CCCO1)CC1CCCO1,test_scaffolds
NC(=O)COC(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
CC1CN(C(=O)CSc2nnnn2C2CCCC2)c2ccccc21,test_scaffolds
CC1CN(C(=O)Cn2ncc3ccccc3c2=O)c2ccccc21,test_scaffolds
Cc1nn(CC(=O)N2CC(C)c3ccccc32)c(=O)c2ccccc12,test_scaffolds
CC1CN(C(=O)c2ccc3ccccc3n2)c2ccccc21,test_scaffolds
CC1CN(C(=O)c2cc3ccccc3oc2=O)c2ccccc21,test_scaffolds
CC(=O)N1CCc2cc(C(=O)N3CC(C)c4ccccc43)ccc21,test_scaffolds
CCCc1c(C(=O)N2CC(C)OC(C)C2)cnn1Cc1ccccc1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCCc2cccs2)ccc1C,test_scaffolds
CN1CCc2nc(NC(=O)COCC3CC3)sc2C1,test_scaffolds
O=C(CCc1ccccc1F)OCC(=O)N1CCOCC1,test_scaffolds
CCNC(=O)CNC(=O)c1c2c(nc3ccc(C)cc13)CCCC2,test_scaffolds
CCNC(=O)CN(CC)C(=O)c1cccnc1Sc1ccccc1,test_scaffolds
N#CC1(NC(=O)c2ccc(Cn3ccnc3)cc2)CCCCC1,test_scaffolds
O=C(Nc1nc(-c2ccco2)n[nH]1)c1ccc(Cn2ccnc2)cc1,test_scaffolds
O=C(CCCc1ccccc1)Nc1n[nH]c(-c2ccco2)n1,test_scaffolds
Cc1nc2ccc(NC(=O)COCC(F)(F)F)cc2o1,test_scaffolds
CCOCCCC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
CC(c1ccccc1F)N(C)C(=O)c1ccc(Cn2ccnc2)cc1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)c1ccc(Cn2ccnc2)cc1,test_scaffolds
C=CCN(CC=C)C(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
CN(CCC#N)C(=O)c1ccc(COc2ccc3ccccc3c2)o1,test_scaffolds
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)CCC#N)o1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)N(CCO)Cc1ccccc1,test_scaffolds
O=C(Cc1c(Cl)cccc1Cl)N(CCO)Cc1ccccc1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)N(CCO)Cc1ccccc1,test_scaffolds
NC(=O)C1CCCN(C(=O)c2cncn2-c2ccccc2)C1,test_scaffolds
CN(CCc1ccccn1)C(=O)CNC(=O)c1ccco1,test_scaffolds
CC(=O)NC(CC(=O)N(C)CCc1ccccn1)c1ccccc1,test_scaffolds
CC(NC(=O)c1ccccc1Cl)C(=O)N(C)CCc1ccccn1,test_scaffolds
N#CCCN(Cc1cccnc1)C(=O)c1ccco1,test_scaffolds
N#CCCN(Cc1cccnc1)C(=O)CCc1c[nH]c2ccccc12,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccc(OC)c(OC)c2)cs1,test_scaffolds
Cc1nc2cc(C(N)=O)ccc2n1-c1ccccc1,test_scaffolds
CCOCC(=O)Nc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
COC(=O)CC(NC(=O)Cc1cccc(F)c1)c1ccc(Cl)cc1,test_scaffolds
CCOCC(=O)Nc1nc(-c2cc(C)c(C)cc2C)cs1,test_scaffolds
CCOCC(=O)Nc1nc(-c2cc(OC)ccc2OC)cs1,test_scaffolds
Cc1ccc(F)cc1C(=O)N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
CCOc1ncccc1C(=O)NCc1ncc(-c2ccccc2)o1,test_scaffolds
O=C(NCc1ncc(-c2ccccc2)o1)c1ccn(-c2ccccc2)n1,test_scaffolds
CCOCC(=O)Nc1nc(-c2cc(Cl)ccc2Cl)cs1,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,test_scaffolds
O=C(CCCc1nc2ccccc2s1)N1CCC1,test_scaffolds
Cc1noc(C)c1COc1ccc(C(=O)N2CCC2)cc1,test_scaffolds
Cc1sc2ncnc(SCC(=O)N3CCC3)c2c1C,test_scaffolds
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC2)o1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(C(=O)N2CCC2)cc1,test_scaffolds
Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCC3)cc12,test_scaffolds
N#CCCN(CCN1CCOCC1)C(=O)Cc1ccc(Cl)cc1,test_scaffolds
N#CCCN(CCN1CCOCC1)C(=O)Cc1ccc(F)cc1,test_scaffolds
N#CCCN(CCN1CCOCC1)C(=O)c1cc2ccccc2o1,test_scaffolds
N#CCCN(CCN1CCOCC1)C(=O)Cc1ccccc1Cl,test_scaffolds
Cc1c(C(=O)N(CCC#N)CCN2CCOCC2)oc2ccccc12,test_scaffolds
O=C(COc1ccccc1)N1CCCC(C(F)(F)F)C1,test_scaffolds
N#Cc1ccccc1OCC(=O)N1CCCC(C(F)(F)F)C1,test_scaffolds
O=C(COc1ccccc1F)N1CCCC(C(F)(F)F)C1,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2CCCC(C(F)(F)F)C2)cc1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccc(O)c(Cl)c1,test_scaffolds
CC(=O)NC(C)C(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
COc1cc(C)ccc1OCC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
Cc1ccc(Cn2nccc2NC(=O)CCc2ccccc2F)o1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NC(c2ccccc2)c2ccncc2)c1C,test_scaffolds
O=C(COc1ccc(Oc2ccccc2)cc1)N1CCCC1,test_scaffolds
Cc1ccnc(NC(=O)C(NC(=O)COc2ccccc2)C(C)C)c1,test_scaffolds
Cn1nc(C(=O)Nc2ccc(Br)cn2)ccc1=O,test_scaffolds
O=C(c1ccc(-c2ccccc2F)o1)N(CCO)Cc1ccccc1,test_scaffolds
Cc1cccc(NC(=O)C(NC(=O)COc2ccccc2)C(C)C)n1,test_scaffolds
Cc1cccc(C(=O)NCC(=O)N(C)CCc2ccccn2)c1,test_scaffolds
CN(CCc1ccccn1)C(=O)CNC(=O)c1ccccc1,test_scaffolds
CN(CCc1ccccn1)C(=O)CNC(=O)c1cccc(F)c1,test_scaffolds
CN(CCc1ccccn1)C(=O)CNC(=O)c1cccc(Cl)c1,test_scaffolds
CN(CCc1ccccn1)C(=O)CNC(=O)c1ccccc1F,test_scaffolds
Cc1ccc(C(=O)NCC(=O)N(C)CCc2ccccn2)cc1C,test_scaffolds
Cc1ccccc1C(=O)NCC(=O)N(C)CCc1ccccn1,test_scaffolds
COc1ccccc1N1CCN(C(=O)C2CCOCC2)CC1,test_scaffolds
O=C1COc2ccc(C(=O)Oc3ccccc3F)cc2N1,test_scaffolds
Cc1ccc(OC(=O)c2ccc3c(c2)NC(=O)CO3)cc1,test_scaffolds
Cc1cccc(OC(=O)c2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
Cc1ccccc1OC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
O=C1COc2ccc(C(=O)Oc3cccc(Cl)c3)cc2N1,test_scaffolds
COc1ncccc1C(=O)N1CCCN(c2ccccc2C#N)CC1,test_scaffolds
O=C(C1CCOCC1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
O=C(CCc1ccsc1)OCCN1CCCC1=O,test_scaffolds
O=C(C1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1,test_scaffolds
CC(=O)N1CCC(C(=O)N(Cc2ccco2)c2ccc(C)cc2)CC1,test_scaffolds
O=C(C1CCOCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)c2ccc[nH]2)cc1,test_scaffolds
COc1cccc(N2CCN(C(=O)C3CCOCC3)CC2)c1,test_scaffolds
CN(CCCc1ccccc1)C(=O)c1ccc(N(C)C)cc1,test_scaffolds
CCN(Cc1cccs1)C(=O)CC1OC(=O)c2ccccc21,test_scaffolds
CCN(Cc1cccs1)C(=O)COc1cccc(C(C)=O)c1,test_scaffolds
CCN(Cc1cccs1)C(=O)COc1ccc(C)cc1OC,test_scaffolds
CCN(Cc1cccs1)C(=O)C1CCOCC1,test_scaffolds
O=C(c1cccnc1)N1CCN(Cc2cccs2)CC1,test_scaffolds
O=C(CCC(=O)N1CCN(Cc2cccs2)CC1)c1cccs1,test_scaffolds
Cc1ccnc2nc(C(=O)N3CCN(Cc4cccs4)CC3)nn12,test_scaffolds
O=C(C1CC=CCC1)N1CCN(Cc2cccs2)CC1,test_scaffolds
C=CCN(Cc1cccs1)C(=O)c1ccccn1,test_scaffolds
C=CCN(Cc1cccs1)C(=O)COc1ccccc1,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)Cc1cccc(OC)c1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2cc(F)ccc2OC)cs1,test_scaffolds
COc1ccc(F)cc1-c1csc(NC(=O)COCC2CC2)n1,test_scaffolds
CC(C)C(=O)Nc1ccc(C(=O)NCc2ccc3c(c2)CCC3)cc1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)c2ccc[nH]2)c1,test_scaffolds
CCn1cnnc1CNC(=O)c1ccc2c(c1)Cc1ccccc1-2,test_scaffolds
CCn1cnnc1CNC(=O)c1sc(C(C)C)nc1C,test_scaffolds
CCn1c(SCCS(=O)c2ccccc2)nc2ccccc21,test_scaffolds
C#CCOC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)Cc1cccc(Br)c1,test_scaffolds
CC(OC(=O)c1cnc2ccccc2n1)C(=O)NC1CC1,test_scaffolds
CC(NCCc1cc(F)cc(F)c1)c1ccncc1,test_scaffolds
Nc1cnc(NCCc2cc(F)cc(F)c2)nc1,test_scaffolds
O=C(OCCOc1ccccc1)C1CCOCC1,test_scaffolds
O=C(OCCOc1cccc(Cl)c1)C1CCOCC1,test_scaffolds
Cc1cccc(C)c1OCCOC(=O)C1CCOCC1,test_scaffolds
CSc1ccc(C(=O)COC(=O)C2CCOCC2)cc1,test_scaffolds
COc1cc(CNc2ccc(C(F)(F)F)cn2)ccn1,test_scaffolds
O=c1c(Cl)c(Cl)cnn1CCc1ccccc1,test_scaffolds
COC(=O)c1ccccc1OC(=O)c1ccc(S(C)=O)cc1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccccc1C(F)(F)F,test_scaffolds
COc1ccccc1OC(=O)CSc1ccc(C(F)(F)F)cn1,test_scaffolds
CS(=O)c1ccc(C(=O)Oc2ccccc2F)cc1,test_scaffolds
CS(=O)c1ccc(C(=O)Oc2ccc(F)cc2)cc1,test_scaffolds
CS(=O)c1ccc(C(=O)Oc2ccccc2)cc1,test_scaffolds
O=C(CSc1ccc(C(F)(F)F)cn1)Oc1ccccc1,test_scaffolds
Cc1noc(C)c1CC(=O)Oc1cccc2ccccc12,test_scaffolds
O=C(OCC(F)(F)F)C1CCCN1C(=O)c1ccco1,test_scaffolds
O=C(Cc1csc(NC(=O)c2ccco2)n1)OCc1ccccn1,test_scaffolds
Cc1nc(-c2cccc(OCC(=O)NC3CCCCC3)c2)no1,test_scaffolds
N#Cc1ccccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
N#Cc1ccccc1NC(=O)CCCNC(=O)c1ccsc1,test_scaffolds
Cc1ncsc1CCOC(=O)Cc1c(C)noc1C,test_scaffolds
CCC(=O)c1ccc(OC(=O)c2ccc(S(C)=O)cc2)cc1,test_scaffolds
Cc1noc(C)c1CC(=O)OCC1CC=CCC1C,test_scaffolds
CCOc1ccccc1OC(=O)c1ccc(S(C)=O)cc1,test_scaffolds
CS(=O)c1ccc(C(=O)OCCCc2ccncc2)cc1,test_scaffolds
CCN(Cc1cccs1)C(=O)c1ccsc1,test_scaffolds
O=C(OCc1ccno1)c1nn(-c2ccccc2)c(=O)c2ccccc12,test_scaffolds
O=C(OCc1ccno1)C(O)(c1ccccc1)c1ccccc1,test_scaffolds
CC1CCCCC1NC(=O)COC(=O)C1CC1C,test_scaffolds
CC1CC1C(=O)OCc1nc(-c2ccccc2)no1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
Cc1ccnc2nc(C(=O)OCc3ccccc3Br)nn12,test_scaffolds
O=C(c1cccc(Cn2ccnc2)c1)N1CCCCC1,test_scaffolds
O=C(CCCC(=O)c1ccc(F)cc1)Nn1cnc2ccccc21,test_scaffolds
CCCCSc1nnc(SC2CCOC2=O)s1,test_scaffolds
O=C(OCCOc1ccccc1F)c1ccsc1,test_scaffolds
C=CCNC(=O)c1ccsc1-n1c(C)ccc1C,test_scaffolds
Cc1sc2ncnc(NC(C)C(=O)NCc3ccco3)c2c1C,test_scaffolds
COCCNC(=O)c1ccsc1-n1c(C)ccc1C,test_scaffolds
COCCCNC(=O)c1ccsc1-n1c(C)ccc1C,test_scaffolds
O=C(c1ccco1)N1CCN(C(=O)c2cc(F)ccc2F)CC1,test_scaffolds
O=C(OCCCc1ccncc1)c1cc(F)ccc1F,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cc(F)ccc2F)s1,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)c1cc(F)ccc1F,test_scaffolds
CCN(CC(=O)NC(C)C)C(=O)c1ccsc1-n1c(C)ccc1C,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1cc(F)ccc1F,test_scaffolds
C#CCNC(=O)c1ccsc1-n1c(C)ccc1C,test_scaffolds
O=C(c1cc(Cl)ccn1)N1CCN(CCOc2ccccc2)CC1,test_scaffolds
CCNC(=O)CN(CC)C(=O)c1ccsc1-n1c(C)ccc1C,test_scaffolds
O=C(NC(c1ccccc1)c1ccncc1)c1ccc(F)c(F)c1,test_scaffolds
O=C(NCCCC(=O)N1CCCCCC1)c1ccsc1,test_scaffolds
O=C(C1CCOCC1)N1CCN(c2ccccc2F)CC1,test_scaffolds
O=C(C1CCOCC1)N1CCC(Cc2ccccc2)CC1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)NCc1ccccn1,test_scaffolds
O=C(NCCN1CCOCC1)c1ccc2c(c1)N=C(O)CO2,test_scaffolds
O=C1COc2cc(C(=O)NCc3ccncc3)ccc2N1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2ccsc2)c(O)c1,test_scaffolds
CC(C)NC(=O)CN1CCN(C(=O)c2ccc(=O)n(C)n2)CC1,test_scaffolds
Cc1ccsc1CN(C)C(=O)c1ccsc1,test_scaffolds
CNC(=O)CN1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
CNC(=O)CN1CCN(C(=O)CC2CC3CCC2C3)CC1,test_scaffolds
CNC(=O)CN1CCN(C(=O)Cc2ccc3ccccc3c2)CC1,test_scaffolds
N#CCCN(Cc1cccnc1)C(=O)Cc1ccc2ccccc2c1,test_scaffolds
CCC(OC(=O)Cc1c(C)nn(C)c1C)c1ccc(F)cc1,test_scaffolds
CN(C)S(=O)(=O)c1cccc(NC(=O)CCc2ccncc2)c1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CCc1ccncc1,test_scaffolds
Cc1c(C(C)OC(=O)C2CC(=O)Nc3ccccc32)oc2ccccc12,test_scaffolds
CCn1c(C)cc(C(=O)CSc2nc(N)c(C#N)cc2C#N)c1C,test_scaffolds
NC(=O)C1CCCN(C(=O)c2ccccc2Oc2ccccc2)C1,test_scaffolds
CCCCC1CCC(C(=O)N2CCCC(C(N)=O)C2)CC1,test_scaffolds
Cc1ccccc1CC(=O)N(CCC#N)CCN1CCOCC1,test_scaffolds
O=C(COc1ccc(Cl)cc1)NCCCN1CCCCCC1=O,test_scaffolds
CC(Oc1ccccc1)C(=O)NCCCN1CCCCCC1=O,test_scaffolds
Cc1cccc(OC(C)C(=O)NCCCN2CCCCCC2=O)c1,test_scaffolds
Cc1ccc(OCC(=O)NCCCN2CCCCCC2=O)c(C)c1,test_scaffolds
O=C(CCNS(=O)(=O)c1ccccc1F)Nc1ccncc1,test_scaffolds
O=C(CCc1nc2ccccc2n1-c1ccccc1)Nc1ccccn1,test_scaffolds
CC(C)C(NC(=O)COc1ccccc1)C(=O)Nc1ccccn1,test_scaffolds
COCCNC(=O)NCc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
C#CCNC(=O)NCc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CCCNC(=O)NCc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CCNC(=O)NCc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
COCCCNC(=O)NCc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OCCOc1ccccc1,test_scaffolds
Cc1ccccc1OCCOc1cc(C(=O)N(C)C)ccc1C,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OCCOc1ccccc1F,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OCC(=O)N1CCC(C)CC1,test_scaffolds
Cc1nc(-c2cccc(OCC(=O)N(C)C3CCC(C)CC3)c2)no1,test_scaffolds
CCCc1nc(Cn2nnc(-c3cccs3)n2)cs1,test_scaffolds
N#Cc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
O=C(Nc1ccc(F)c(F)c1F)c1ccc2cc[nH]c2c1,test_scaffolds
O=C(Nc1c(F)cccc1F)c1ccc2cc[nH]c2c1,test_scaffolds
CCc1cccc(C)c1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)Nc3nnc(C4CC4)s3)cc12,test_scaffolds
CC(=O)c1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
Cc1ccccc1C(C)NC(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1Cl,test_scaffolds
CCC(NC(=O)c1cnc2[nH]nc(C)c2c1)c1ccc(C)cc1,test_scaffolds
NC(=O)CSc1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
O=C(NCc1ccc(-n2cncn2)cc1)c1cc(-c2ccco2)[nH]n1,test_scaffolds
N#CC(C(=O)CCC1CCCC1)c1nnc2n1CCCCC2,test_scaffolds
N#CC(C(=O)CC1CCCCC1)c1nnc2n1CCCCC2,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Cc1ccc(-c2ccccc2)cc1,test_scaffolds
COc1cc(CCC(=O)Nc2c(C)n[nH]c2C)cc(OC)c1OC,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)C2CC2)nc1C,test_scaffolds
N#CCCN(CCN1CCOCC1)C(=O)C1CCCC1,test_scaffolds
CC1CC1C(=O)N(CCC#N)CCN1CCOCC1,test_scaffolds
N#CCCN(CCN1CCOCC1)C(=O)C1CC=CCC1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(C)CCOc3ccc(F)cc3)cc12,test_scaffolds
CCOc1ncccc1CNC(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
Cn1nc(C(=O)OCc2cccc(C(F)(F)F)c2)ccc1=O,test_scaffolds
Cn1ccc(C(=O)OCC(=O)N2CCCCCC2)cc1=O,test_scaffolds
CC(Nc1cccc(F)c1C#N)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CC(C)Oc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
CN(C)C(CNCc1cccc2c1OCO2)c1ccccc1,test_scaffolds
CC(=O)N1CCN(C(=O)CN2CCOc3ccccc32)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)N(C)C)c2cccnc12,test_scaffolds
COc1ccc2oc(C(=O)Nc3cc(C)on3)c(C)c2c1,test_scaffolds
CCCN(CCC)C(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CN(C)C(=O)CCNC(=O)c1cccc2ncccc12,test_scaffolds
O=c1[nH]c(CSc2ncn[nH]2)nc2sc3c(c12)CCCC3,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccc(Cl)c(C)c2)CC1,test_scaffolds
N#Cc1ccc(OCCOc2cccc(CC(N)=O)c2)cc1,test_scaffolds
NC(=O)Cc1cccc(OCCOc2ccc(F)cc2)c1,test_scaffolds
COc1cc(COC(=O)C2CC2C)ccc1OC(F)F,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)CCCNC(=O)c1ccc(Cl)cc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)c1ccc(-c2ccccc2Cl)o1,test_scaffolds
COc1ccc(C2CCCN2c2cncc(-n3cccn3)n2)cc1,test_scaffolds
Cc1ccc(Nc2nnc(SC3CC(C)OC3=O)s2)cc1C,test_scaffolds
CC1CC(Sc2nnc(Nc3ccccc3F)s2)C(=O)O1,test_scaffolds
Cc1ccc(Nc2nnc(SC3CC(C)OC3=O)s2)cc1,test_scaffolds
Cc1cccc(Nc2nnc(SC3CC(C)OC3=O)s2)c1C,test_scaffolds
O=C(CCc1ccc(F)cc1)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
Cc1cccc(Nc2nnc(SC3CC(C)OC3=O)s2)c1,test_scaffolds
CC(NC(=O)NC(C(N)=O)c1ccccc1)c1ccccc1,test_scaffolds
CC(Cc1cccs1)NC(=O)NCc1ccccn1,test_scaffolds
CCCCNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CC(C)(C)c1ccc(CCC(=O)OCC(=O)N2CCOCC2)cc1,test_scaffolds
CC1CC(Sc2nnc(Nc3cccc(F)c3)s2)C(=O)O1,test_scaffolds
O=C(CCc1ccc(F)cc1)OCC(=O)N1CCOCC1,test_scaffolds
O=C(OCc1ccc(F)cc1)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
CC(Cc1cccs1)NC(=O)NCCCN1CCOCC1,test_scaffolds
CC(C)CCNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CCC(NC(=O)NCc1ccc(OC)cc1)c1cccc(Cl)c1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)NCCN1CCOCC1,test_scaffolds
O=C(CCn1c(=O)oc2ccccc21)OC1CCCC1,test_scaffolds
O=C(CCn1c(=O)oc2ccccc21)Oc1ccccc1F,test_scaffolds
O=C(OCC1CC=CCC1)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
CCc1ccccc1OC(=O)CCn1c(=O)oc2ccccc21,test_scaffolds
N#Cc1ccccc1NC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
Cc1ncsc1CCOC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
Cc1ncsc1CCOC(=O)CN1C(=O)CSc2ccccc21,test_scaffolds
O=C(Nc1ccc(F)c(F)c1F)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
COc1ccc(COC(=O)c2ccc(CN3CCCC3=O)cc2)cc1,test_scaffolds
CCOc1ccccc1OC(=O)CCn1c(=O)oc2ccccc21,test_scaffolds
COC(=O)c1cccc(OC(=O)CCn2c(=O)oc3ccccc32)c1,test_scaffolds
CC(=O)c1cccc(OC(=O)CCn2c(=O)oc3ccccc32)c1,test_scaffolds
O=S(=O)(CCCc1ccccc1)c1ccc(F)cc1,test_scaffolds
O=C(NCCNC(=O)c1ccc(Cl)cc1)NCCc1ccccn1,test_scaffolds
O=C(CCn1c(=O)oc2ccccc21)Oc1ccc2c(c1)CCC2,test_scaffolds
Cc1cc(C)c(C)c(OC(=O)C2CC(=O)N(Cc3ccco3)C2)c1,test_scaffolds
CN(C)S(=O)(=O)NCc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CCCN1CCN(C(=O)c2cc(C)n(Cc3ccccc3)c2C)CC1,test_scaffolds
COc1cccc(S(=O)(=O)CCCc2ccccc2)c1,test_scaffolds
COc1ccc(S(=O)(=O)CCCc2ccccc2)cc1,test_scaffolds
CC(NC(=O)Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1,test_scaffolds
Cc1ccc(Cn2nccc2NC(=O)CCc2ccc(F)cc2)o1,test_scaffolds
CCN(C(=O)CCc1c(C)noc1C)c1ccc(F)cc1,test_scaffolds
CCN(C(=O)c1ccc2c(c1)NC(=O)CO2)c1ccc(F)cc1,test_scaffolds
CCOC(=O)C1=C(CNC(C)c2ccc(Cl)cc2)NC(=O)NC1,test_scaffolds
CCCNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
COCC(C)NC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
COCC(C)NC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
COCC(C)NC(=O)NC(C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CCN(CC(C)C#N)C(=O)c1cccc2ncccc12,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1,test_scaffolds
CN(Cc1ccc(Br)cc1)S(=O)(=O)CC1CCCO1,test_scaffolds
CC(NS(=O)(=O)CC1CCCO1)c1cccc(Br)c1,test_scaffolds
N#Cc1cccc(CNS(=O)(=O)CC2CCCO2)c1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,test_scaffolds
CC(c1ccccc1F)N(C)C(=O)Cc1cccc(O)c1,test_scaffolds
CCc1ccccc1NC(=O)CN1CCN(CC(=O)NC)CC1,test_scaffolds
CCn1cc(Br)cc1C(=O)NCCc1nccs1,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)Oc1cccc(F)c1,test_scaffolds
CN(C)C(=O)CSc1ccccc1C(=O)Oc1ccccc1F,test_scaffolds
CN(C)C(=O)CSc1ccccc1C(=O)Oc1ccccc1Cl,test_scaffolds
Cc1ccc(OC(=O)c2ccccc2SCC(=O)N(C)C)cc1,test_scaffolds
Cc1cccc(OC(=O)c2ccccc2SCC(=O)N(C)C)c1,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)Oc1ccccc1C,test_scaffolds
CN(C)C(=O)CSc1ccccc1C(=O)Oc1ccccc1,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)Oc1ccc(F)cc1,test_scaffolds
COC1CCCC(OC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)C1,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)Nc3ccccc3C#N)c(C)n2n1,test_scaffolds
O=C(Cc1ccc(OC(F)F)cc1)NC1CCCC1,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)Oc1ccc(C)cc1OC,test_scaffolds
Cc1ccc(CNC(=O)NC(C(N)=O)c2ccccc2)cc1,test_scaffolds
CCCc1nnc(NC(=O)c2ccccc2S(=O)(=O)CC)s1,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)Oc1ccc(OC)cc1,test_scaffolds
CCN(Cc1ccc(OC)c(OC)c1)C(=O)C1CC1C,test_scaffolds
CCN(Cc1ccc(OC)c(OC)c1)C(=O)Cc1cccc(F)c1,test_scaffolds
CCN(Cc1ccc(OC)c(OC)c1)C(=O)Cc1ccccc1F,test_scaffolds
CCN(Cc1cccs1)C(=O)c1cc(C)sc1C,test_scaffolds
COC(=O)c1sc(NC(=O)CCc2c(C)noc2C)nc1C,test_scaffolds
COC(=O)c1sc(NC(=O)Cn2c(=O)oc3ccccc32)nc1C,test_scaffolds
CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)C1CCC(=O)N1,test_scaffolds
CN(CC(=O)NC1CC1)C(=O)c1cnc2ccccc2n1,test_scaffolds
COc1cccc(OCC(=O)N2C(C)CCCC2C)c1,test_scaffolds
O=C(NCc1ccc(-n2cnc3ccccc32)cc1)NCC(F)(F)F,test_scaffolds
O=C(NCc1ccc(-n2cnc3ccccc32)cc1)Nc1ccncc1,test_scaffolds
O=C(CC1C=CCC1)OCC(=O)N1CCOCC1,test_scaffolds
O=C(CC1C=CCC1)OCc1nc(-c2ccccc2)no1,test_scaffolds
Cn1c(=O)c2c(ncn2CCOC(=O)CC2C=CCC2)n(C)c1=O,test_scaffolds
CC(Sc1nnc(C2CC2)n1C1CC1)C(=O)N1CCCCC1,test_scaffolds
COc1ccc(-c2noc(CN3CCOCC3)n2)c(OC)c1,test_scaffolds
CCN(CC)C(=O)C(c1ccccc1)N1CCN(C(C)=O)CC1,test_scaffolds
CCOC(=O)N1CCN(C(C(=O)N(CC)CC)c2ccccc2)CC1,test_scaffolds
Cc1ccc(-c2nnc(C(C)N3CCN(CCO)CC3)o2)cc1,test_scaffolds
COC(=O)c1ccc(CN2CCCSc3ccccc32)o1,test_scaffolds
COC(C(=O)N(C)Cc1ccccc1F)c1ccccc1,test_scaffolds
CNC(=O)C1Sc2nc(-c3ccccc3)cn2N=C1C,test_scaffolds
O=c1[nH]c(-c2ccc3c(c2)OCO3)nc2sc3c(c12)CCC3,test_scaffolds
Cc1cc(NC(=O)CCc2ccc(-c3ccccc3F)o2)no1,test_scaffolds
c1ccc(C(CNCc2ccncc2)c2ccccc2)cc1,test_scaffolds
Fc1ccc(CCNCc2c[nH]nc2-c2ccccc2)cc1,test_scaffolds
COc1ccc(C(CNCc2ccncc2)N(C)C)cc1,test_scaffolds
CCc1ccc(C(CNCc2ccncc2)N(C)C)cc1,test_scaffolds
CCS(=O)(=O)NCCNC(=O)Nc1cccc2cccnc12,test_scaffolds
CCOc1ccc(S(=O)(=O)N=c2[nH]c(C)cs2)cc1OCC,test_scaffolds
CCOc1ccc(S(=O)(=O)N=c2[nH]cc(C)s2)cc1OCC,test_scaffolds
CCc1ccc(S(=O)(=O)N2CCN(Cc3cc(C)on3)CC2)cc1,test_scaffolds
CN(CC(=O)OC1CCCCC1)C1=NS(=O)(=O)c2ccccc21,test_scaffolds
Cc1ccc(Sc2ncccc2C(=O)N(C)CCC#N)cc1C,test_scaffolds
CN(CCC#N)C(=O)c1cccnc1Sc1ccccc1,test_scaffolds
CCCNc1nnc(S(=O)(=O)Cc2c(C)noc2C)s1,test_scaffolds
COCCNc1nnc(S(=O)(=O)Cc2c(C)noc2C)s1,test_scaffolds
CCNc1nnc(S(=O)(=O)Cc2noc(C3CC3)n2)s1,test_scaffolds
CCNc1nnc(S(=O)(=O)CC(=O)NCc2ccccc2)s1,test_scaffolds
COC(C(=O)NCc1nc2ccccc2n1C)c1ccccc1,test_scaffolds
Cc1cc(C(=O)Nc2sc(-c3ccccc3)cc2C(N)=O)on1,test_scaffolds
CC(C)c1cc(C(=O)N(CC(N)=O)C(C)C)c2ccccc2n1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)Cc1csc(-c2ccccn2)n1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)CCCCNC(N)=O)CC2)c1,test_scaffolds
Cc1nc(-c2ccc(F)cc2)sc1C(=O)NCCNC(=O)C1CC1,test_scaffolds
Cc1nc(-c2ccccc2)sc1C(=O)NCCNC(=O)C1CC1,test_scaffolds
CCC(C)n1nccc1NC(=O)Cc1csc(-c2ccccn2)n1,test_scaffolds
NC(=O)NCCCCC(=O)Nc1cccc2cccnc12,test_scaffolds
CCN(Cc1ccc(OC)c(OC)c1)C(=O)Cc1ccc(C)cc1,test_scaffolds
CC(C)C(NC(=O)C1CCC(=O)N1)c1ccc2c(c1)OCCO2,test_scaffolds
N#CCc1ccc(NC(=O)CCOc2ccccc2F)cc1,test_scaffolds
COc1ccc(CN(C(=O)CCc2c(C)noc2C)C2CC2)cc1,test_scaffolds
COc1ccc(CN(C(=O)c2ccoc2C)C2CC2)cc1,test_scaffolds
CCOc1ccccc1OCC(=O)N1C(C)CCCC1C,test_scaffolds
CCNc1nnc(S(=O)(=O)C(C)C(=O)N2CCCCCC2)s1,test_scaffolds
CCNc1nnc(S(=O)(=O)Cc2nc(CC)no2)s1,test_scaffolds
Cc1noc(CS(=O)(=O)c2nnc(NCC(C)C)s2)n1,test_scaffolds
O=C(CCSc1ccccc1)OCC(=O)N1CCCC1,test_scaffolds
Cc1ccc(SCCC(=O)OCC(=O)N2CCCC2)cc1,test_scaffolds
Cc1noc(CS(=O)(=O)c2nnc(NCC(F)(F)F)s2)n1,test_scaffolds
COC(=O)c1sc(NC(=O)c2cc(C)no2)nc1C,test_scaffolds
CC1CN(CC(=O)N(C)CC(=O)N2CCOCC2)c2ccccc21,test_scaffolds
CC1CN(CC(O)COCc2ccc3c(c2)OCO3)c2ccccc21,test_scaffolds
O=C1CCCN1CC(NCc1ccncc1)c1ccccc1,test_scaffolds
O=C1CCC(C(=O)NCc2ccccc2CN2CCOCC2)N1,test_scaffolds
Cc1nc(C(F)(F)F)ccc1C(=O)OCCN1CCCCCC1=O,test_scaffolds
O=C(OCCN1CCCCCC1=O)c1ccc(Cn2cncn2)cc1,test_scaffolds
CCc1ccc(C(NC(=O)C(C)NC(=O)c2ccco2)C(C)C)cc1,test_scaffolds
Cc1nc(CNC(=O)c2cc(N)c(F)cc2Br)cs1,test_scaffolds
Nc1cc(C(=O)NC(C2CC2)C2CC2)c(Br)cc1F,test_scaffolds
O=C(CSc1ccc(F)c(F)c1)NCCc1nnc2ccccn12,test_scaffolds
Nc1ccc(=O)n(CC(=O)OCC2CCCCC2)c1,test_scaffolds
CCOC(=O)c1cnc2c(F)cc(F)c(F)c2c1Cl,test_scaffolds
CCNc1c(C#N)cnc2c(F)cc(F)c(F)c12,test_scaffolds
Nc1cc(C(F)(F)F)nc2c(F)cc(F)c(F)c12,test_scaffolds
Fc1cc(NCCc2ccncc2)cc(F)c1F,test_scaffolds
O=C(OCC(=O)N1CCOC(c2ccc(F)cc2)C1)C1CCC1,test_scaffolds
FC(F)(F)Oc1ccc(CCNCc2ccncc2)cc1,test_scaffolds
Cc1cc(C(=O)OCCNC(=O)c2ccncc2)c(C)s1,test_scaffolds
CCCN(CC1CC1)C(=O)Cn1nc(C)c2ccccc2c1=O,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccccc2C(N)=O)cc1,test_scaffolds
NC(=O)c1ccccc1NC(=O)CCOc1ccccc1F,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccccc1C(N)=O,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccccc1C(N)=O,test_scaffolds
CCOC(=O)c1cnc2cc(F)c(F)c(F)c2c1Cl,test_scaffolds
O=c1c2c([nH]c3c(F)c(F)cc(F)c13)CCCC2,test_scaffolds
CCCNc1c(C#N)cnc2c(F)c(F)cc(F)c12,test_scaffolds
CCOC(=O)c1cnc2c(F)c(F)cc(F)c2c1N,test_scaffolds
Nc1cc(C(F)(F)F)nc2c(F)c(F)cc(F)c12,test_scaffolds
Nc1cc(C(F)(F)F)nc2cc(F)c(F)c(F)c12,test_scaffolds
Nc1ccc2c(c1)ncn2-c1cc(F)cc(F)c1F,test_scaffolds
OC(c1ccc(F)cc1)c1cccc2cnccc12,test_scaffolds
Cc1ccc(-c2nnc(C(C)Sc3ncn[nH]3)o2)cc1,test_scaffolds
CN(CC(=O)NC1CC1)C(=O)CS(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)CC(=O)N(C)CC(=O)NC2CC2)cc1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)CC(=O)N(C)CC(=O)NC2CC2)c1,test_scaffolds
CC(Sc1nc2cc(Cl)ccc2o1)C(=O)N(C)C,test_scaffolds
c1ccc2c(c1)OCC(c1nnc(SCC3CCCCO3)o1)O2,test_scaffolds
Nc1nc(N)nc(COC(=O)c2ccccc2CCc2ccccc2)n1,test_scaffolds
O=c1oc2ccccc2n1Cc1cc(Cl)c2c(c1)OCCCO2,test_scaffolds
Cc1nc(C(C)(C)C)sc1C(=O)Nc1ccc2c(c1)OCCCO2,test_scaffolds
O=C(OCC(=O)N1CCOCC1)c1ccc2c(c1)CCCC2,test_scaffolds
Cc1ccc(-c2ncc(C(=O)NCCNC(=O)C3CC3)s2)c(C)c1,test_scaffolds
COc1ccc(CCCC(=O)Nc2nc(C(C)=O)cs2)cc1,test_scaffolds
COc1ccc(CCCC(=O)N2CC(=O)Nc3ccccc32)cc1,test_scaffolds
COc1ccc(CCCC(=O)Nc2ccccc2S(C)(=O)=O)cc1,test_scaffolds
O=C(NCCCOc1ccccc1)c1ccccc1N1CCOCC1,test_scaffolds
COC(C(=O)N(C)Cc1cccc(C#N)c1)c1ccccc1,test_scaffolds
O=C(OCc1ncc(-c2ccc(F)cc2)o1)C1CC1,test_scaffolds
O=C(OCc1nc(-c2cccc(Cl)c2)no1)C1CC1,test_scaffolds
COC(C(=O)Nc1ccc2c(c1)OCCCO2)c1ccccc1,test_scaffolds
CCn1c(SCCOc2ccccc2F)nnc1C1CC1,test_scaffolds
CCn1c(SCCOc2ccc(F)cc2)nnc1C1CC1,test_scaffolds
CCn1c(SCC2CCCCC2)nnc1N1CCOCC1,test_scaffolds
Cc1csc(N2CCN(CC(O)CN3CCOCC3)CC2)n1,test_scaffolds
Cc1csc(N2CCN(CCc3ccncc3)CC2)n1,test_scaffolds
CC(NC(=O)NC(C(N)=O)c1ccccc1)c1cccc(Cl)c1,test_scaffolds
Fc1ccc(SCc2nnc(-c3cccs3)o2)cc1F,test_scaffolds
CC(NC(=O)NC(C(N)=O)c1ccccc1)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(CCCC(=O)Nc2cccc(C)c2C(N)=O)cc1,test_scaffolds
O=C(Nc1cccc(OC(F)F)c1)NC1CCC(O)CC1,test_scaffolds
O=C(N=c1[nH]c2ccccc2[nH]1)c1cccnc1N1CCOCC1,test_scaffolds
O=C(NCCCc1ccccc1)c1cccnc1N1CCOCC1,test_scaffolds
Cc1sc2ncnc(NCCCOCC3CC3)c2c1C,test_scaffolds
O=C(CCc1nc2ccccc2s1)OCC(=O)N1CCCCCC1,test_scaffolds
CCS(=O)(=O)N1CCC(C(=O)N2CC(C)OC(C)C2)CC1,test_scaffolds
O=C(Oc1ccccc1F)c1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(OCC1CC=CCC1)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
C=CCNC(=O)c1ccccc1SCC1CCCO1,test_scaffolds
CC(C)CNC(=O)c1ccccc1SCC1CCCO1,test_scaffolds
COc1ccc(CCCC(=O)Nc2ccc(Cl)cc2C(N)=O)cc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1ccccc1C#N,test_scaffolds
CCCCCC(C)NC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cc1ccc(OC)c(F)c1,test_scaffolds
COc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc[nH]2)c1,test_scaffolds
CC(C)N(CC(N)=O)C(=O)c1ccccc1SCC1CCCO1,test_scaffolds
CC(C)c1ccc(CN(C)C(=O)c2ccc[nH]2)cc1,test_scaffolds
CN(Cc1ccc(OC(F)F)cc1)C(=O)c1ccc[nH]1,test_scaffolds
COCCN(Cc1ccccc1)C(=O)c1ccc[nH]1,test_scaffolds
COc1ccc(OCCN(C)C(=O)c2ccc[nH]2)cc1,test_scaffolds
O=C(NC(c1ccccc1)c1ccncc1)c1ccc[nH]1,test_scaffolds
COc1ccc(C(NC(=O)c2ccc[nH]2)C(C)C)cc1,test_scaffolds
CC1CC1C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1,test_scaffolds
Cc1noc(C)c1CCC(=O)N(Cc1ccc(F)cc1)C1CC1,test_scaffolds
CCCn1nc(C(=O)N(Cc2ccc(F)cc2)C2CC2)ccc1=O,test_scaffolds
O=C(C1CCOCC1)N(Cc1ccc(F)cc1)C1CC1,test_scaffolds
Cc1occc1C(=O)N(Cc1ccc(F)cc1)C1CC1,test_scaffolds
Cc1cnc(C(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)cn1,test_scaffolds
CC(C)c1ccc(CN(C(=O)c2cnccn2)C2CC2)cc1,test_scaffolds
Cc1ccc2nc(C3CCCN3C(=O)c3cc[nH]n3)[nH]c2c1,test_scaffolds
COc1ccc(C)cc1CCNC(=O)c1ccccc1-n1cnnn1,test_scaffolds
O=C(NCc1ccc2c(c1)CCC2)NCc1nc2ccccc2s1,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccc(OC)c(OC)c2)c(C)s1,test_scaffolds
CCc1ccc(C(=O)Nc2ccccc2C(=O)NCc2cccnc2)o1,test_scaffolds
O=C(NCc1cccnc1)c1ccccc1NC(=O)C1CCCC1,test_scaffolds
CCOC(C)C(=O)Nc1nc(-c2ccc(OC(C)C)cc2)cs1,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccc(OC(C)C)cc2)cs1,test_scaffolds
O=C(NCCCOC1CCCC1)c1ccc(N2CCOCC2)cc1,test_scaffolds
O=C(NCCCOC1CCCC1)C1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
O=C1CC(C(=O)NCCCOC2CCCC2)c2ccccc2N1,test_scaffolds
CCC(NC(=O)NCc1cccc(NC(C)=O)c1)c1ccc(C)cc1,test_scaffolds
O=C(Cc1cccs1)NCCCOC1CCCC1,test_scaffolds
CC(C)N(C)C(=O)CSc1nc2ccccc2o1,test_scaffolds
O=C(NCCc1ccccc1Br)C1CCCO1,test_scaffolds
Cc1cccc(-c2nnc(COC(=O)C3CCC3)o2)c1,test_scaffolds
CCc1ccc(CN(C)C(=O)CSc2nnnn2C)cc1,test_scaffolds
CCNC(=O)c1ccc(C)c(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
CCNC(=O)c1ccc(C)c(NC(=O)N(CC(C)C)C2CC2)c1,test_scaffolds
CCNC(=O)c1ccc(C)c(NC(=O)NCC2CCCO2)c1,test_scaffolds
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)NC1CCC(O)CC1,test_scaffolds
O=C(NCCc1ccccc1Br)c1cnccn1,test_scaffolds
COCCCC(=O)NCc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
COC(C(=O)N(C)Cc1ccccc1C(F)(F)F)c1ccccc1,test_scaffolds
CCOC(C)C(=O)NCc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
O=C(NCc1ccc(-n2cnc3ccccc32)cc1)C1CCCO1,test_scaffolds
CC(=O)NCCC(=O)NCc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
O=C(CSc1ccccn1)N(Cc1ccccc1)Cc1ccco1,test_scaffolds
Cc1ccccc1CNC(=O)CSc1nnc(Cn2cncn2)o1,test_scaffolds
Cc1cccc(-c2nnc(COC(=O)COc3ccccc3F)o2)c1,test_scaffolds
O=C(CCSc1ccc(Cl)cc1)OCC(=O)N1CCCC1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)C(C)C(=O)N2CCc3ccccc32)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)CC(=O)N2CCc3ccccc32)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)NCC(O)c2ccc(Cl)cc2)cc1,test_scaffolds
Cc1nnc(SC(C)C(=O)NCCc2ccc(F)cc2)n1N,test_scaffolds
COC(=O)c1ccc(NC(=O)NCCOc2cccc(F)c2)cc1,test_scaffolds
O=C(Cc1csc(N2CCNC2=O)n1)OCC1CCCO1,test_scaffolds
O=C(Nc1ccn(Cc2cccc3cccnc23)n1)C1COCCO1,test_scaffolds
Cc1cc(C(=O)Nc2ccn(Cc3cccc4cccnc34)n2)no1,test_scaffolds
C#CCNC(=O)NCc1ccc(COCc2ccccc2)cc1,test_scaffolds
C#CCNC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
Cc1cnn(CC(=O)NCc2ccc(-c3ccc4c(c3)CCO4)cc2)c1,test_scaffolds
CC(C(=O)NCc1ccc(-c2ccc3c(c2)CCO3)cc1)n1cccn1,test_scaffolds
Cc1cc(C(=O)NCc2ccc(-c3ccc4c(c3)CCO4)cc2)on1,test_scaffolds
COC(=O)CCNC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
CCNC(=O)CNC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
CCCCCNC(=O)COc1cccc2ccc(C)nc12,test_scaffolds
CCOC(=O)c1cccc(NC(=O)NCC(O)c2ccc(F)cc2)c1,test_scaffolds
CCC1CN(C(=O)Nc2cnc3c(cnn3C(C)C)c2)CCO1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccc(F)c(F)c1,test_scaffolds
CCOC(=O)C1CCN(C(=O)C(C)Oc2ccc(F)c(F)c2)CC1,test_scaffolds
CCCCSc1nnc(CN2CCCC2=O)o1,test_scaffolds
CC(Nc1nc2c(cc1C#N)CCC2)c1ccsc1,test_scaffolds
CC(C)C(C(=O)NC(C)C1CC1)n1cnc2cc(F)c(F)cc21,test_scaffolds
Cc1ccsc1CN(C)C(=O)COc1ccc(F)cc1F,test_scaffolds
COc1ccc(CCCC(=O)Nc2ccc(NC(N)=O)cc2)cc1,test_scaffolds
COc1ccc(CCCC(=O)Nc2ccccn2)cc1,test_scaffolds
COc1ccc(C(=O)CCC(=O)NCC2CC2)cc1,test_scaffolds
CC(C)C(C(=O)NCC1CC1)n1cnc2cc(F)c(F)cc21,test_scaffolds
CCNC(=O)CNC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CCNC(=O)CNC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CC1CCCN(C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)C1,test_scaffolds
Cc1cc(C)n(Cc2ccc(C(=O)N(C)Cc3cc(C)on3)cc2)n1,test_scaffolds
COC(C(=O)NCCCN1CC(C)OC(C)C1)c1ccccc1,test_scaffolds
COc1ccc(C(=O)CCC(=O)Nc2ccccc2-n2cccn2)cc1,test_scaffolds
O=C(CCC1CCCC1)OCc1cc(=O)n2ccccc2n1,test_scaffolds
COC(C(=O)NCC(C(C)C)N1CCOCC1)c1ccccc1,test_scaffolds
COc1ccc(CCCC(=O)Nc2nc3c(s2)CN(C)CC3)cc1,test_scaffolds
CCOCCSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
C=CCSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CC(C)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CC(C)OCCSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
COC(=O)C(C)NC(=O)c1ccc2ncccc2c1,test_scaffolds
OC(c1ccc(F)cc1)c1ccc2ncccc2c1,test_scaffolds
CNC(=O)CSc1nc2cc(Cl)ccc2o1,test_scaffolds
c1csc(-c2n[nH]c(SCc3nnc(-c4cccs4)o3)n2)c1,test_scaffolds
O=C1CCC(C(=O)NCc2ccnc(-n3cccn3)c2)CN1,test_scaffolds
O=C(NCc1ccco1)c1ccccc1OCc1cscn1,test_scaffolds
O=C(Cc1noc2ccccc12)Oc1ccccc1F,test_scaffolds
COc1ccc(C(C)=O)c(OC(=O)Cc2noc3ccccc23)c1,test_scaffolds
O=C(Cn1c(SC(F)F)nc2ccccc21)OCc1ccccn1,test_scaffolds
O=C(Cc1noc2ccccc12)OCCCc1ccncc1,test_scaffolds
CCCN(CCc1ccccn1)C(=O)Cn1cnnn1,test_scaffolds
COC(=O)c1cccc(OC(=O)Cc2noc3ccccc23)c1,test_scaffolds
O=C(Cc1noc2ccccc12)Oc1ccc2ccc(=O)oc2c1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2ccccc2OCc2cscn2)o1,test_scaffolds
COc1cccc(N2CCN(C(=O)C(OC)c3ccccc3)CC2)c1,test_scaffolds
N#Cc1ccc(OC(=O)C2CC(=O)N(Cc3ccco3)C2)c(Cl)c1,test_scaffolds
N#Cc1ccc(OC(=O)c2ccc(CNC(N)=O)cc2)c(Cl)c1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)Oc2ccc(C#N)cc2Cl)c1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)Oc1ccc(C#N)cc1Cl,test_scaffolds
CS(=O)c1ccc(C(=O)Oc2ccc(C#N)cc2Cl)cc1,test_scaffolds
N#Cc1ccc(OC(=O)c2ccc(C(N)=O)cc2)c(Cl)c1,test_scaffolds
N#Cc1ccc(OC(=O)c2ccc3c(c2)NC(=O)CO3)c(Cl)c1,test_scaffolds
O=C(NCC1CCCO1)c1cccc(CN2CCCC2=O)c1,test_scaffolds
Cc1csc(=O)n1CCC(=O)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
O=C(CCn1ccc2ccccc21)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
Cc1ccc(CC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1,test_scaffolds
O=C(NCc1ccncc1)c1cccc(CN2CCCC2=O)c1,test_scaffolds
COc1ccc(C(C)NC(=O)NC(C(N)=O)c2ccccc2)cc1F,test_scaffolds
COc1ccc(CNC(=O)C(OC)c2ccccc2)cc1F,test_scaffolds
NC(=O)C1CCN(C(=O)c2cccc(CN3CCCC3=O)c2)CC1,test_scaffolds
CCCNc1ncccc1C(=O)N(C)CC1CCC1,test_scaffolds
COC(=O)C1CCN(C(=O)c2cccc(CN3CCCC3=O)c2)CC1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)Cc2noc3ccccc23)CC1,test_scaffolds
Cc1occc1C(=O)N(C)CC(=O)N1CCOCC1,test_scaffolds
O=C(Cn1cccn1)NCc1ccc(Cn2cnc3ccccc32)cc1,test_scaffolds
COc1ccc(CN(C(=O)CCC(=O)N2CCOCC2)C2CC2)cc1,test_scaffolds
O=C(CN1CCN(C(=O)CCOc2ccccc2F)CC1)NC1CC1,test_scaffolds
CCn1cnnc1CNC(=O)Nc1ccc(OCC(F)(F)F)nc1,test_scaffolds
O=C(NCCCOC1CCCC1)c1cnc2n(c1=O)CCS2,test_scaffolds
Cc1cc(C(=O)NCCCOC2CCCC2)c(C)n1C1CC1,test_scaffolds
O=C(CCC(=O)N(Cc1ccc(F)cc1)C1CC1)N1CCOCC1,test_scaffolds
COc1ccc(CC(=O)NCc2nc3ccccc3n2C)cc1,test_scaffolds
CCNC(=O)C1CCCN(C(=O)c2cc(F)cc3[nH]cnc23)C1,test_scaffolds
Cc1cc(CN2CCN(C(=O)C(C)NC(=O)c3ccco3)CC2)no1,test_scaffolds
Cc1cc(CN2CCN(C(=O)Cc3noc4ccccc34)CC2)no1,test_scaffolds
O=C(NCCCOC1CCCCC1)c1ccccc1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)NCCCOC2CCCCC2)cc1,test_scaffolds
CC(=O)N1CCC(C(=O)NCCCOC2CCCCC2)CC1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)N(CC(C)C)C1CC1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)N(CCC(C)C)C1CC1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)NCC1CCCO1,test_scaffolds
O=C(Cn1cccnc1=O)NCCc1ccccc1Br,test_scaffolds
O=C(c1cn2cccnc2n1)N1CCCC1CC1CCCCC1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)N2CCCC2CC2CCCCC2)o1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)N1CCCC1CC1CCCCC1,test_scaffolds
C=CCn1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O,test_scaffolds
C=CCN(CC=C)C(=O)CSc1nc2ccccc2o1,test_scaffolds
CC(C)N(C(=O)CSc1nc2ccccc2o1)C(C)C,test_scaffolds
C=C(C)CN(CC)C(=O)CSc1nc2ccccc2o1,test_scaffolds
Cc1cc(C(=O)NCc2cc3ccccc3o2)c(C)n1C1CC1,test_scaffolds
CCOc1ccc(OCC(=O)NCc2cc3ccccc3o2)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)NCC(=O)N(C)CCc2ccccn2)c1,test_scaffolds
COc1cccc(C(=O)NCC(=O)N(C)CCc2ccccn2)c1,test_scaffolds
CN(CCc1ccccn1)C(=O)CNC(=O)c1ccccc1Cl,test_scaffolds
COc1ccc(C(=O)NCC(=O)N(C)CCc2ccccn2)cc1,test_scaffolds
CN(CCc1ccccn1)C(=O)CNC(=O)c1ccc(Cl)cc1,test_scaffolds
COC(C(=O)NC1CCN(CC(F)(F)F)C1)c1ccccc1,test_scaffolds
Cc1cccc(CC(=O)N(C)Cc2cccc(C#N)c2)c1,test_scaffolds
COC(C(=O)NCCN1CCCS1(=O)=O)c1ccccc1,test_scaffolds
O=C(NCCN1CCCS1(=O)=O)c1cc2c(s1)CCC2,test_scaffolds
O=C1CCC(C(=O)Nc2ccn(Cc3cccc4cccnc34)n2)N1,test_scaffolds
Cc1cc(C(=O)NCCCCN2CCOCC2)c(C)n1C1CC1,test_scaffolds
O=C(Nc1cccc2c1OCCO2)c1csc(-c2ccccn2)n1,test_scaffolds
NC(=O)C(Cc1ccccc1)NC(=O)c1cn2cccnc2n1,test_scaffolds
CCOc1ccc(C(C)NC(=O)NC(C(N)=O)c2ccccc2)cc1,test_scaffolds
CN(Cc1cc(Br)cs1)C(=O)c1cc(C2CC2)on1,test_scaffolds
N#Cc1cccc(CNC(=O)NC(C(N)=O)c2ccccc2)c1,test_scaffolds
COCc1cccc(CNC(=O)NC(C(N)=O)c2ccccc2)c1,test_scaffolds
NC(=O)C(NC(=O)NCCc1cn2ccccc2n1)c1ccccc1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)NC(C(N)=O)c2ccccc2)c1,test_scaffolds
COc1ccc(CNC(=O)NC(C(N)=O)c2ccccc2)cc1F,test_scaffolds
Cc1ccc2nc(C3CCCN3C(=O)CCCn3cncn3)[nH]c2c1,test_scaffolds
CC(C(=O)NCc1ccc(-n2cnc3ccccc32)cc1)n1ccnc1,test_scaffolds
N#Cc1ccc(NCC(=O)NC2CCN(CC(F)(F)F)C2)cc1,test_scaffolds
Nc1nccnc1C(=O)NC1CCN(CC(F)(F)F)C1,test_scaffolds
CC(C)C(CNC(=O)NCc1nnc2n1CCC2)N1CCOCC1,test_scaffolds
CCC(NC(=O)NCc1cccc(C#N)c1)c1ccc(Cl)cc1,test_scaffolds
CCC(=O)Nc1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
COc1ccc(CCCC(=O)Nc2ccc(O)cc2)cc1,test_scaffolds
Cc1cc(C)n(Cc2ccc(C(=O)OC(C)c3nnc(C)o3)cc2)n1,test_scaffolds
c1ccc(-c2csc(CNCCc3ccccn3)n2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)Nc2cnn(C(C)C)c2)c1,test_scaffolds
CNc1c(C(C)C)c(C)nc2c(F)c(F)c(F)cc12,test_scaffolds
N#CCc1nc(-c2ccc(F)c(Br)c2)cs1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cc(Br)ccc1Cl,test_scaffolds
Cc1nnsc1C(=O)Nc1cc(Br)ccc1Cl,test_scaffolds
CC(=O)c1ccc(N(C)Cc2ccco2)c(Cl)c1,test_scaffolds
CC(=O)c1ccc(N(C)Cc2ccoc2C)c(Br)c1,test_scaffolds
CC(=O)c1ccc(-n2nnc3ccccc32)c(Br)c1,test_scaffolds
CC(=O)c1ccc(Sc2nncn2C)c(Br)c1,test_scaffolds
CC(O)c1ccc(-n2cnc3ccccc32)c(Cl)c1,test_scaffolds
CC(O)c1ccc(-n2nnc3ccccc32)c(Br)c1,test_scaffolds
Cc1ccc(N2CCN(c3ncccn3)CC2)cc1N,test_scaffolds
Cc1ccc(Sc2ncnc3nc[nH]c23)cc1N,test_scaffolds
Cc1ccc(Sc2nnc3ccccn23)cc1N,test_scaffolds
CC1=NC(c2ccco2)=NC(C(F)(F)F)(C(F)(F)F)C1C#N,test_scaffolds
O=C(NCCC(=O)N1CCC(O)C1)c1ccccc1,test_scaffolds
O=C1CSc2ccc(C(=O)N3CCC(O)C3)cc2N1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)N1CCC(O)C1,test_scaffolds
CCCn1cc(Cl)cc1C(=O)N1CCC(O)C1,test_scaffolds
O=C(Nc1cccc2ccccc12)N1CCC(O)C1,test_scaffolds
N#Cc1cccc(S(=O)(=O)N2CCC(O)C2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(O)C2)c(C)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(O)C2)cc1C,test_scaffolds
O=S(=O)(c1ccccc1Br)N1CCC(O)C1,test_scaffolds
O=S(=O)(c1c[nH]c2ncccc12)N1CCC(O)C1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(O)C2)cc1C(N)=O,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(O)C2)cc1F,test_scaffolds
O=S(=O)(c1ccc(F)cc1Cl)N1CCC(O)C1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(O)C2)c(Br)c1,test_scaffolds
CCc1ccc(S(=O)(=O)N2CCC(O)C2)cc1,test_scaffolds
Cc1cc(Cl)c(C)c(S(=O)(=O)N2CCC(O)C2)c1Cl,test_scaffolds
COc1cc(C)c(S(=O)(=O)N2CCC(O)C2)c(C)c1,test_scaffolds
O=S(=O)(c1cccc(Cl)c1F)N1CCC(O)C1,test_scaffolds
Cc1cc(C)cc(S(=O)(=O)N2CCC(O)C2)c1,test_scaffolds
O=S(=O)(c1cc(F)cc(F)c1)N1CCC(O)C1,test_scaffolds
CCCc1ccc(S(=O)(=O)N2CCC(O)C2)cc1,test_scaffolds
O=S(=O)(c1ccc(F)c(F)c1F)N1CCC(O)C1,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)N1CCC(O)C1,test_scaffolds
O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCC(O)C1,test_scaffolds
Cc1ccc(F)cc1S(=O)(=O)N1CCC(O)C1,test_scaffolds
Nc1ccc(S(=O)(=O)N2CCC(O)C2)c(Cl)c1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCC(O)C2)c(N)c1,test_scaffolds
Nc1ccc(S(=O)(=O)N2CCC(O)C2)c(F)c1,test_scaffolds
Nc1ccc(Cl)c(S(=O)(=O)N2CCC(O)C2)c1,test_scaffolds
Cc1cc(N)cc(S(=O)(=O)N2CCC(O)C2)c1C,test_scaffolds
Nc1cc(F)ccc1S(=O)(=O)N1CCC(O)C1,test_scaffolds
COc1cc(N)ccc1S(=O)(=O)N1CCC(O)C1,test_scaffolds
Cc1cc(N)ccc1S(=O)(=O)N1CCC(O)C1,test_scaffolds
Nc1cc(Br)ccc1S(=O)(=O)N1CCC(O)C1,test_scaffolds
Nc1ccc(F)cc1S(=O)(=O)N1CCC(O)C1,test_scaffolds
Nc1cc(F)c(S(=O)(=O)N2CCC(O)C2)c(F)c1,test_scaffolds
Nc1cccc(F)c1S(=O)(=O)N1CCC(O)C1,test_scaffolds
O=S(=O)(c1ccc(C#CCO)cc1)N1CCC(O)C1,test_scaffolds
CCCNc1ccccc1S(=O)(=O)N1CCC(O)C1,test_scaffolds
COCCNc1nc(-c2ccc(F)c(Br)c2)cs1,test_scaffolds
Cn1nnnc1SCC(O)COCc1ccc(Cl)cc1,test_scaffolds
Cc1cccc(-n2c(SCCC(N)=O)nc3ccccc32)c1,test_scaffolds
C=CCn1c(C)nnc1SCCc1ccccn1,test_scaffolds
Cc1nnsc1-c1nn2c(C(F)(F)F)nnc2s1,test_scaffolds
CNc1nc2c(s1)C(c1cccc(OC)c1OC)CC(=O)N2,test_scaffolds
O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)Nc1ccncc1,test_scaffolds
CNc1nc2c(s1)C(c1ccc(F)c(F)c1)CC(=O)N2,test_scaffolds
CC(C(=O)Nc1nncs1)n1nnc2ccccc2c1=O,test_scaffolds
Cn1ccc2c(NC(=O)C3CC(=O)N(c4ccccc4)C3)cccc21,test_scaffolds
CC(C)CC(=O)NC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,test_scaffolds
Cc1sc2ncc(C(=O)Nc3nnc(C(C)C)s3)c(=O)n2c1C,test_scaffolds
Cc1nnsc1-c1nn2c(C(F)(F)Cl)nnc2s1,test_scaffolds
COC(=O)CCNC(=O)c1ccc2ccn(Cc3ccccc3)c2c1,test_scaffolds
Cc1csc2ncc(C(=O)Nc3nnc(CC(C)C)s3)c(=O)n12,test_scaffolds
CNc1nc2c(s1)C(c1ccc(O)c(OC)c1)CC(=O)N2,test_scaffolds
COCCn1ccc(=O)c(OCC(=O)Nc2ccccc2)c1C,test_scaffolds
CNc1nc2c(s1)C(c1ccc(OC)c(OC)c1OC)CC(=O)N2,test_scaffolds
O=C(Nc1ccccc1-n1cnnn1)c1ccc2c(c1)OCCCO2,test_scaffolds
O=C(NCCCN1CCOCC1)c1cc2c([nH]c1=O)CCC2,test_scaffolds
CNc1nc2c(s1)C(c1ccc(F)cc1F)CC(=O)N2,test_scaffolds
O=C(Cn1ccc2ccccc21)Nc1nnc(C2CCCCC2)s1,test_scaffolds
O=C(Cn1nc2c(cc1=O)CCCC2)Nc1nnc(C2CCC2)s1,test_scaffolds
Cc1nnc(NC(=O)c2cnc3sc(C)c(C)n3c2=O)s1,test_scaffolds
c1ccc(-c2nnc3sc(-c4csnn4)nn23)nc1,test_scaffolds
O=C(Nc1cc(Cl)ccc1O)c1cnc2sccn2c1=O,test_scaffolds
CSc1ccc(-c2ccc(=O)n(CC(=O)N3CCCC3)n2)cc1,test_scaffolds
O=C(NCCc1c[nH]c2ccccc12)c1csc(NC2CC2)n1,test_scaffolds
COC(=O)CNC(=O)c1sc(-n2cccc2)nc1-c1ccccc1,test_scaffolds
CNc1nc2c(s1)C(c1ccc(F)cc1)CC(=O)N2,test_scaffolds
COc1ccc(NC(=O)C(C#N)Cc2cn(C)c3ccccc23)cn1,test_scaffolds
CC1CC(=O)c2cc(C(=O)NCc3cccc(Cl)c3)c(=O)[nH]c2C1,test_scaffolds
COc1cn(C)c(C(=O)NCc2ccco2)cc1=O,test_scaffolds
CC(C(=O)Nc1ccc2cc[nH]c2c1)n1nnc2ccccc2c1=O,test_scaffolds
O=C(Cn1nc2c(cc1=O)CCCCC2)Nc1ccccn1,test_scaffolds
O=C(Nc1nnc(C2CCC2)s1)c1cccnc1,test_scaffolds
COCCCNC(=O)c1sc(-n2cccc2)nc1-c1ccccc1,test_scaffolds
FC(F)(F)c1nnc2sc(-c3cc(-c4cccs4)[nH]n3)nn12,test_scaffolds
COCc1nnc(NC(=O)C(C)n2nnc3ccccc3c2=O)s1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cn(C)c(=O)c3ccccc23)cc1,test_scaffolds
Cc1sc2ncc(C(=O)Nc3ccccc3O)c(=O)n2c1C,test_scaffolds
COC(=O)C(C)NC(=O)c1ccc2c(ccn2Cc2ccccc2)c1,test_scaffolds
CC(C(=O)Nc1nc2c(s1)CCC2)n1nnc2ccccc2c1=O,test_scaffolds
CC1CCc2[nH]c(=O)c(C(=O)NCCCc3ccco3)cc2C1,test_scaffolds
CNc1nc2c(s1)C(c1cc(OC)c(O)c(OC)c1)CC(=O)N2,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Cn2ccc3c(C)cccc32)c1,test_scaffolds
CC(C)(C)c1nnc(NC(=O)c2cnc3sccn3c2=O)s1,test_scaffolds
Cc1sc2ncc(C(=O)Nc3nncs3)c(=O)n2c1C,test_scaffolds
COC(=O)CCNC(=O)c1ccc2c(ccn2Cc2ccccc2)c1,test_scaffolds
CC(C)c1nnc(NC(=O)C(C)n2nnc3ccccc3c2=O)s1,test_scaffolds
COc1ccc(NC(=O)c2ccccn2)cc1-n1cccc1,test_scaffolds
COc1cn(C)c(C(=O)Nc2cccc(NC(C)=O)c2)cc1=O,test_scaffolds
Cn1ccc2c(NC(=O)C3(n4cnnn4)CCCCC3)cccc21,test_scaffolds
CNc1nc2c(s1)C(c1ccc(OC(C)C)cc1)CC(=O)N2,test_scaffolds
FC(F)(Cl)c1nnc2sc(-c3ccc4ncccc4c3)nn12,test_scaffolds
COc1ccc(NC(=O)c2sc(-n3cccc3)nc2C)cn1,test_scaffolds
CNc1nc2c(s1)C(c1ccc(O)cc1)CC(=O)N2,test_scaffolds
CNc1nc2c(s1)C(c1ccccc1F)CC(=O)N2,test_scaffolds
CNc1nc2c(s1)C(c1ccc(OC)c(OC)c1)CC(=O)N2,test_scaffolds
Cn1cc(NC(=O)Cn2nc3c(cc2=O)CCCCC3)cn1,test_scaffolds
Cn1cc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2c1=O,test_scaffolds
CNc1nc2c(s1)C(c1cccc(F)c1)CC(=O)N2,test_scaffolds
O=C(NC1CCN(C(=O)c2cccs2)CC1)c1cccnc1,test_scaffolds
CC(C)c1nnc(NC(=O)c2cnc3sccn3c2=O)s1,test_scaffolds
COc1cn(C)c(C(=O)Nc2cc(Cl)ccc2Cl)cc1=O,test_scaffolds
Cn1cc(C(=O)Nc2cc(Cl)ccc2O)c2ccccc2c1=O,test_scaffolds
Cc1cccc(NC(=O)Cn2nc3c(cc2=O)CCCCC3)n1,test_scaffolds
CC1CCN(c2ccc(=O)n(CC(=O)Nc3ccncc3)n2)CC1,test_scaffolds
COCc1nnc(NC(=O)c2cnc3sccn3c2=O)s1,test_scaffolds
CNc1nc2c(s1)C(c1cc(OC)c(OC)c(OC)c1)CC(=O)N2,test_scaffolds
CC(C)NC(=O)c1sc(-n2cccc2)nc1-c1ccccc1,test_scaffolds
Cc1sc2ncc(C(=O)Nc3cc(Cl)ccc3O)c(=O)n2c1C,test_scaffolds
COc1cccc2c1ccn2CC(=O)Nc1cccc(SC)c1,test_scaffolds
CC(C)C1Nc2ccccc2C(=O)N1CC(=O)Nc1ccccn1,test_scaffolds
O=C(CCCc1ccccc1)Nc1nnc(C2CCC2)s1,test_scaffolds
Cc1cccnc1NC(=O)c1cnc2sc(C)c(C)n2c1=O,test_scaffolds
CNc1nc2c(s1)C(c1cccc(O)c1)CC(=O)N2,test_scaffolds
O=C(NCCc1cccc(F)c1)c1ccc(Cl)cc1-n1cnnn1,test_scaffolds
O=C(Nc1nccs1)c1ccc(Oc2ccc3nncn3n2)cc1,test_scaffolds
COc1ccccc1NC(=O)Cn1ccc2c(OC)cccc21,test_scaffolds
CCOC(=O)N1CCN(C(=O)Cn2nc3c(cc2=O)CCCC3)CC1,test_scaffolds
Cc1ccnc(NC(=O)Cn2nc3c(cc2=O)CCCCC3)c1,test_scaffolds
CC(C)c1nnc2sc(-c3ccc4ncccc4c3)nn12,test_scaffolds
Cc1cc(C(=O)Nc2nnc(C3CC3)s2)c2c(C)noc2n1,test_scaffolds
O=C(Cn1nc(N2CCOCC2)ccc1=O)NCc1ccccn1,test_scaffolds
Cn1ccc2c(NC(=O)Cn3ncc4ccccc4c3=O)cccc21,test_scaffolds
COC(=O)CC1CCN(C(=O)c2ccc3c(ccn3C)c2)CC1,test_scaffolds
Cn1c(C(=O)NC2CCOC(C)(C)C2)cc2ccccc21,test_scaffolds
O=C(N1CCC(c2ccccc2)CC1)C1(n2cnnn2)CCCCC1,test_scaffolds
Cc1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1-n1cnnn1,test_scaffolds
Cc1noc(C)c1CN1CCN(CC(O)COC(C)C)CC1,test_scaffolds
CCOC(=O)c1csc(=NC(=O)c2cccnc2)[nH]1,test_scaffolds
Cc1ccc(-c2n[nH]c(SCCC(=O)Nc3cc(C)on3)n2)cc1,test_scaffolds
CSc1nnc(SCCc2ccccn2)s1,test_scaffolds
Cc1csc(SCC(O)COCc2ccccc2Cl)n1,test_scaffolds
Cc1csc(SCC(O)COCc2ccccc2)n1,test_scaffolds
Cc1csc(SCC(O)COCc2ccccc2F)n1,test_scaffolds
Cc1csc(SCC(O)COCc2ccc(Cl)cc2)n1,test_scaffolds
Cc1nc(Cc2nnc(SCCc3ccccn3)o2)cs1,test_scaffolds
CCCn1c(SCCc2ccccn2)nnc1-c1ccncc1,test_scaffolds
CCCCNC(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CCCNC(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CCNC(=O)C1CCCN(C(=O)Nc2ccc3c(c2)CCC(=O)N3)C1,test_scaffolds
CCCC1CCCN(C(=O)Nc2ccccc2CN(C)C(C)=O)CC1,test_scaffolds
CCCC1CCCN(C(=O)Nc2cccc(CN(C)C(C)=O)c2)CC1,test_scaffolds
Cc1nnnn1-c1cccc(NC(=O)N2CCCC2CC(C)(C)C)c1,test_scaffolds
CCCC1CCCN(C(=O)Nc2ccc(F)c(C(N)=O)c2)CC1,test_scaffolds
CCCC1CCCN(C(=O)Nc2ccccc2SCC(N)=O)CC1,test_scaffolds
CCCC1CCCN(C(=O)Nc2ccccc2CC(N)=O)CC1,test_scaffolds
Cc1cccc(OCCNc2nccn(C)c2=O)c1,test_scaffolds
Cn1ccnc(NCCOc2ccccc2N)c1=O,test_scaffolds
CCOC(=O)N1CCN(Cc2cc(C)cc(C)c2)CC1,test_scaffolds
CN(C)C(=O)C(c1ccccc1)N1CCN(CCO)CC1,test_scaffolds
Cc1nc2ccccc2nc1CN(C)CC1COc2ccccc2O1,test_scaffolds
O=c1c(NCc2ccccc2Cl)nccn1C1CC1,test_scaffolds
Cc1ccc(CNc2nccn(C3CC3)c2=O)cc1,test_scaffolds
CCCn1ccnc(NC(C)c2ccccn2)c1=O,test_scaffolds
Cc1ccccc1CNc1nccn(C2CC2)c1=O,test_scaffolds
Cc1cccc(CNc2nccn(C3CC3)c2=O)c1,test_scaffolds
O=c1c(NCc2cccc(Br)c2)nccn1C1CC1,test_scaffolds
O=c1c(NCc2ccccc2Br)nccn1C1CC1,test_scaffolds
Cc1cccc(CNc2nccn(C(C)C)c2=O)n1,test_scaffolds
CC(Nc1nccn(C2CC2)c1=O)c1ccsc1,test_scaffolds
O=C(NCCCOC1CCCC1)Nc1ccc(-n2cccn2)nc1,test_scaffolds
O=c1c(N2CCCC(CCO)C2)nccn1C1CC1,test_scaffolds
CCCC1CCCN(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1,test_scaffolds
CCOC(=O)C1CCN(c2nccn(C3CC3)c2=O)CC1,test_scaffolds
CCCC1CCCN(C(=O)Nc2cc(C(N)=O)ccc2OC)CC1,test_scaffolds
CCCC1CCCN(C(=O)Nc2ccccc2OCCC(N)=O)CC1,test_scaffolds
CCCC1CCCN(C(=O)Nc2ccccc2CC(=O)N(C)C)CC1,test_scaffolds
CC(C)NC(=O)CN1CCN(CC(=O)N(C)c2ccccc2)CC1,test_scaffolds
CC1(C)Oc2ccc(NC(=O)N3CCN(CC(F)F)CC3)cc2O1,test_scaffolds
Cn1ccn(CCNc2cccc(F)c2)c(=O)c1=O,test_scaffolds
Cc1ccccc1NCCn1ccn(C)c(=O)c1=O,test_scaffolds
Cn1ccn(CCNc2ccccc2Br)c(=O)c1=O,test_scaffolds
Cn1ccn(CCNc2ccc(Cl)cc2)c(=O)c1=O,test_scaffolds
OCc1nc(-c2ccccc2OC(F)F)cs1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(-c2csc(CO)n2)cc1,test_scaffolds
OCc1nc(-c2ccc(OC(F)F)cc2)cs1,test_scaffolds
O=C(CNc1ccc(SC(F)F)cc1)NCc1ccco1,test_scaffolds
COc1ccc(C(O)Cn2nc(C)ccc2=O)cc1,test_scaffolds
COc1ccccc1C(O)Cn1nc(C)ccc1=O,test_scaffolds
COc1cc(Nc2ccnc(C#N)c2)cc(OC)c1,test_scaffolds
N#Cc1cc(Nc2ccc(OC(F)F)cc2)ccn1,test_scaffolds
N#Cc1cc(Nc2ccc(C#N)c(Cl)c2)ccn1,test_scaffolds
COc1ccc(NCCCOc2ccccc2)cn1,test_scaffolds
CC1(C)CCN(c2ccc3cc(N)ccc3n2)CC1,test_scaffolds
OCc1ccc(N2CCC3(CCCCC3)CC2)nn1,test_scaffolds
CC1(C)CCN(C(=O)C2(C#N)CCCCCC2)CC1,test_scaffolds
CC1CCc2c(Cl)cc3c(c2C(=O)C1)OCCO3,test_scaffolds
Cc1ccccc1CCc1nc(-c2nc[nH]n2)no1,test_scaffolds
N#Cc1ccc(Sc2ncccc2N)cc1Cl,test_scaffolds
Fc1ccc(-c2noc(NC3CC3)n2)c(Cl)c1,test_scaffolds
O=C(NCC(F)(F)F)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
N#Cc1ccc(Sc2ncnc3nc[nH]c23)cc1Cl,test_scaffolds
COC(=O)C(Nc1nccc(C)n1)c1ccccc1,test_scaffolds
Cc1ccnc(NCc2cccc(C(F)(F)F)c2)n1,test_scaffolds
COc1ccc(CNc2nccc(C)n2)cc1OC,test_scaffolds
Cc1ccnc(NCc2cc(F)ccc2Br)n1,test_scaffolds
Cc1ccnc(NCc2ccccc2C(F)(F)F)n1,test_scaffolds
Cc1ccnc(NCc2ccc(C(F)(F)F)cc2)n1,test_scaffolds
Cc1ccnc(N(Cc2ccccc2N)C(C)C)n1,test_scaffolds
Cc1ccnc(N(C)Cc2cc(N)ccc2Cl)n1,test_scaffolds
Cc1noc(C2CCCN(C(=O)Nc3ccc(F)c(C(N)=O)c3)C2)n1,test_scaffolds
Nc1ccc2nc(-c3ccc(Br)cn3)[nH]c2c1,test_scaffolds
O=C(NC1c2ccccc2CC1O)c1ccc(Br)cn1,test_scaffolds
COC1=CC(=O)OC1=CNc1ccc(C(F)(F)F)cc1,test_scaffolds
COC1=CC(=O)OC1=CNc1ccc(Cl)cc1Cl,test_scaffolds
O=C(NCc1cccs1)c1ccc(Br)cn1,test_scaffolds
CCN(Cc1cccs1)C(=O)c1ccc(Br)cn1,test_scaffolds
CC(c1cccs1)N(C)C(=O)c1ccc(Br)cn1,test_scaffolds
Cc1ccc(C(C)N(C)C(=O)c2ccc(Br)cn2)s1,test_scaffolds
Cc1nccc(CNC(=O)c2ccc(Br)cn2)n1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(Br)cn2)on1,test_scaffolds
Cc1ccc2cccc(NC(=O)C(C)(C)C#N)c2n1,test_scaffolds
Nc1cc(Cl)cc(S(=O)(=O)N2CCCC2)c1Br,test_scaffolds
Cc1ccc(C)c(CC(=O)NC2CCCC2C#N)c1,test_scaffolds
N#CC1CCCC1NC(=O)Cc1c(F)cccc1Cl,test_scaffolds
COc1ccc(CC(=O)NC2CCCC2C#N)cc1,test_scaffolds
N#CC1CCCC1NC(=O)Cc1ccccc1Cl,test_scaffolds
N#CC1CCCC1NCc1cnc2ccccc2n1,test_scaffolds
CCc1csc(Nc2cnn(CCOC)c2)n1,test_scaffolds
CCc1csc(NCCOc2cccc(N)c2)n1,test_scaffolds
O=C(NC(CN1CCCC1=O)c1ccccc1)c1cc(C2CC2)on1,test_scaffolds
Cc1ccn(CCCC(=O)c2cccs2)c(=O)c1,test_scaffolds
CCc1ccc(C(O)Cn2ccc(C)cc2=O)cc1,test_scaffolds
Nc1ccc2c(c1)OCC(=O)N2CC1CCOCC1,test_scaffolds
CCn1cc(N)cc1C(=O)N1CCCOC(C)C1,test_scaffolds
CCCn1cc(N)cc1C(=O)N1CCCOCC1,test_scaffolds
CCCCOc1cccc(CNC(=O)c2ccc[nH]2)c1,test_scaffolds
COCc1cccc(CNC(=O)NCc2ccc(OC)c(F)c2)c1,test_scaffolds
CCCn1cc(Br)cc1C(=O)N1CCCOC(C)C1,test_scaffolds
CCCn1cc(Br)cc1C(=O)N1CCCOCC1,test_scaffolds
CC1CN(C(=O)c2ccc3cn[nH]c3c2)CCCO1,test_scaffolds
O=C(c1ccc(C#CCCO)s1)N1CCCOCC1,test_scaffolds
CCC(C)NC(=O)c1cccc(CNC(=O)c2ccc[nH]2)c1,test_scaffolds
CC(=O)Nc1ccc2c(c1)CN(Cc1ccccc1)CO2,test_scaffolds
O=C(CCC(=O)N1CCOCC1)NCCC1CC2CCC1C2,test_scaffolds
CN(c1ccc(C#N)cc1)c1ccnc(C(N)=O)c1,test_scaffolds
CC(=O)c1c(-c2ccc(F)c(F)c2)c2cc(F)ccc2[nH]c1=O,test_scaffolds
O=C(NCC(O)c1ccc(F)cc1)NC(C1CC1)C1CC1,test_scaffolds
O=C(NCC(O)c1ccccc1F)NC(C1CC1)C1CC1,test_scaffolds
O=C(NCCN1CCOCC1)NCC(O)c1ccccc1F,test_scaffolds
COc1ccc(NC(=O)c2ccc[nH]2)cc1OCC(=O)NC1CC1,test_scaffolds
CC1(C)Oc2ccc(NC(=O)C3CCC(=O)N3)cc2O1,test_scaffolds
COc1cc(N2CCN(C(=O)c3sc(C)nc3C)CC2)nc(C)n1,test_scaffolds
NC(=O)C1CCN(C(=O)C2CCN(C(=O)CC3C=CCC3)CC2)CC1,test_scaffolds
NC(=O)C1CCN(C(=O)C2CCN(C(=O)c3ccccn3)CC2)CC1,test_scaffolds
CN(C)C(=O)CCNC(=O)c1occc1-c1ccccc1,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1nnc(COc2ccccc2)o1,test_scaffolds
O=C(NCC(O)c1ccsc1)C(c1ccccc1)c1ccccc1,test_scaffolds
O=S(=O)(NCC(O)c1ccsc1)c1ccc2c(c1)CCCC2,test_scaffolds
CC(O)(CCc1ccccc1)CNS(=O)(=O)c1ccccc1,test_scaffolds
CC(O)(CCc1ccccc1)CNS(=O)(=O)c1ccc(F)cc1,test_scaffolds
CC(O)(CCc1ccccc1)CNS(=O)(=O)c1cccc(F)c1,test_scaffolds
COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)nn1,test_scaffolds
COc1ccc(C(=O)Nc2cnc3ccccc3c2)nn1,test_scaffolds
COc1ccc(C(=O)NCCn2nc(C)cc2C)nn1,test_scaffolds
COc1ccc(C(=O)NCc2nc3ccccc3[nH]2)nn1,test_scaffolds
COc1ccc(C(=O)Nc2cc3ccccc3oc2=O)nn1,test_scaffolds
COc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)nn1,test_scaffolds
COc1ccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)nn1,test_scaffolds
COc1ccc(C(=O)Nc2cc(C)ns2)nn1,test_scaffolds
CCOc1ccc(C(=O)NCCc2c[nH]c3ccccc23)nn1,test_scaffolds
CCOc1ccc(C(=O)Nc2cnc3ccccc3c2)nn1,test_scaffolds
CCOc1ccc(C(=O)NCCn2nc(C)cc2C)nn1,test_scaffolds
CCOc1ccc(C(=O)NCc2nc3ccccc3[nH]2)nn1,test_scaffolds
CCOc1ccc(C(=O)Nc2cc3ccccc3oc2=O)nn1,test_scaffolds
CCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)nn1,test_scaffolds
CCOc1ccc(C(=O)Nc2cc(C)ns2)nn1,test_scaffolds
CC(=O)c1cccc(OCC(=O)N2CCC(CC(N)=O)CC2)c1,test_scaffolds
CC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCC(C(N)=O)C1,test_scaffolds
Cc1cccnc1NC(=O)C(C)Cn1nc(-c2ccco2)ccc1=O,test_scaffolds
Cc1nnc(NC(=O)c2cc(-c3ccc(OC(C)C)cc3)on2)s1,test_scaffolds
CCN1C(=O)COc2ccc(NC(=O)c3ccsc3)cc21,test_scaffolds
Cc1noc(C)c1C(=O)Nc1c(Cl)cccc1Cl,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cccc(C(=O)OCC(C)C)c1,test_scaffolds
COc1ccc(CC(=O)Nc2cccc3c2ccn3C)cc1,test_scaffolds
Cn1cc(C(=O)Nc2ccc3[nH]ccc3c2)c2ccccc2c1=O,test_scaffolds
COc1ccc(C(=O)NCCn2cnc3ccccc3c2=O)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2cn(C)c(=O)c3ccccc23)cc1,test_scaffolds
CCCCCNC(=O)c1snc(C(=O)N2CCCC2)c1N,test_scaffolds
Cc1ncc2c(SCC(=O)NCc3ccccc3)ncnc2n1,test_scaffolds
Cc1ccc(-c2nsc(C(=O)NCc3cccnc3)c2N)cc1,test_scaffolds
Cc1ccc(-c2nsc(C(=O)NC3CC3)c2N)cc1,test_scaffolds
Cc1ccc(-c2nsc(C(=O)N3CCCC3)c2N)cc1,test_scaffolds
O=C(Cc1nnc(-c2ccccc2)o1)NCc1ccc2c(c1)OCO2,test_scaffolds
O=C(Cc1nnc(-c2ccccn2)o1)NCCc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(=O)n(CCNC(=O)c2ccncc2)n1,test_scaffolds
Cc1ccc(=O)n(CCNC(=O)Cc2cn(C)c3ccccc23)n1,test_scaffolds
O=C(NCCN1CCOCC1)NCC(O)c1ccc(Cl)cc1,test_scaffolds
CC(c1cccc(Cl)c1)N(C)c1ncc(N)cn1,test_scaffolds
COc1cccc(C(=O)N2CCC(Cn3cccn3)CC2)c1,test_scaffolds
O=C(c1ccc(F)cc1Cl)N1CCC(Cn2cccn2)CC1,test_scaffolds
CCOc1ccccc1C(=O)N1CCC(Cn2nc(C)cc2C)CC1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3c(F)cccc3Cl)CC2)n1,test_scaffolds
CSc1ccccc1C(=O)N1CCC(Cn2nc(C)cc2C)CC1,test_scaffolds
CCOC(=O)CCC(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(c1ccccc1)N1CCC(Cn2cccn2)CC1,test_scaffolds
COc1ccccc1C(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(c1ccccc1F)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(c1ccccc1C(F)(F)F)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(c1nc2ccccc2s1)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)N1CCC(Cn2cccn2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCC(Cn3cccn3)CC2)no1,test_scaffolds
CCOC(=O)CCC(=O)N1CCC(Cn2nc(C)cc2C)CC1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3ccccc3)CC2)n1,test_scaffolds
Cc1cc(C(=O)N(Cc2cccn2C)C2CC2)c(C)o1,test_scaffolds
Cn1cccc1CN(C(=O)COc1ccccc1F)C1CC1,test_scaffolds
Cn1cccc1CN(C(=O)CSc1ccc(F)cc1)C1CC1,test_scaffolds
Cn1cccc1CN(C1CC1)S(=O)(=O)c1ccccc1,test_scaffolds
COc1cc(C)c(C)cc1S(=O)(=O)N(Cc1cccn1C)C1CC1,test_scaffolds
Cc1cc(C(=O)NCC(C)(O)CCc2ccccc2)no1,test_scaffolds
CC(O)(CCc1ccccc1)CNS(=O)(=O)c1ccccc1F,test_scaffolds
O=C(NCCNc1ccc(Nc2ccccn2)nn1)c1ncccn1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nn2C)cc1,test_scaffolds
Cc1nnc(NC(=O)C(c2ccccc2)n2cccc2)s1,test_scaffolds
O=C(Nc1ccon1)C1CN(C(=O)c2cccs2)C1,test_scaffolds
Cc1ccc(Nc2nc(NCCO)nc3n[nH]nc23)cc1,test_scaffolds
Cc1ccc(Nc2nc(NCC(C)O)nc3n[nH]nc23)cc1,test_scaffolds
Cc1ccc(Nc2nc(NCCCO)nc3n[nH]nc23)cc1,test_scaffolds
Cc1ccc(Nc2nc(NCc3cccnc3)nc3n[nH]nc23)cc1,test_scaffolds
OCCNc1nc(Nc2ccc(F)cc2)c2n[nH]nc2n1,test_scaffolds
CC1CCN(c2nc(N3CCCC3)c3nn[nH]c3n2)CC1,test_scaffolds
CC1CCCN(c2nc(N3CCCC3)c3nn[nH]c3n2)C1,test_scaffolds
O=C(Nc1cccnc1)C1CCN(c2ccc(-n3cccn3)nn2)CC1,test_scaffolds
O=C(Nc1nc(C(=O)N2CCc3ccccc3C2)co1)c1ccco1,test_scaffolds
O=C(NCc1ccccc1Cl)c1coc(NC(=O)c2ccco2)n1,test_scaffolds
COc1ccccc1CNC(=O)c1coc(NC(=O)c2ccco2)n1,test_scaffolds
O=C(NCc1cccnc1)c1coc(NC(=O)c2ccco2)n1,test_scaffolds
O=C(NCc1c(F)cccc1F)c1coc(NC(=O)c2ccco2)n1,test_scaffolds
Cc1noc(CNC(=O)c2coc(NC(=O)c3cccs3)n2)n1,test_scaffolds
COCCCN(C)c1nc2ccccc2cc1CO,test_scaffolds
Cc1ccc(CNS(=O)(=O)c2c[nH]nc2N)cn1,test_scaffolds
Cc1ccc(CNc2ccc(N)c3nonc23)cn1,test_scaffolds
Cc1ccc(CNCc2nccn2C(F)F)cn1,test_scaffolds
Cc1ccc(CNS(=O)(=O)c2ccc(=O)[nH]c2)cn1,test_scaffolds
COc1cc(CNc2ccc(Br)cn2)ccn1,test_scaffolds
COc1ccc(CNC(=O)c2n[nH]c(C)c2N)cn1,test_scaffolds
O=C(CCc1ccc(F)cc1)NCC1CCCO1,test_scaffolds
COc1cc(CNC2CCCCCC2C#N)ccn1,test_scaffolds
COc1ccc(CNCc2cccnc2C#N)cn1,test_scaffolds
O=C(CCc1ccc2c(c1)OCO2)NCc1ccccn1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccccc2N)CC1,test_scaffolds
Cc1c(N)cccc1CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
CC(c1cccc(N)c1)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
O=C(c1ccccc1)N1CCN(CCc2ccccc2F)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(CCCc2ccc(Cl)cc2)CC1,test_scaffolds
O=C(CCc1ccc(F)cc1)N1CCN(c2ncccn2)CC1,test_scaffolds
O=C(CCc1ccccc1F)N1CCN(c2ncccn2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(CC2(CO)CCOCC2)CC1,test_scaffolds
Nc1csc(S(=O)(=O)N2CCNC(=O)CC2)c1,test_scaffolds
CCOCC1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
CCOCC1CCCN(C(=O)COc2ccc(Cl)cc2)C1,test_scaffolds
CCOCC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
CCOCC1CCCN(C(=O)COc2ccc(C)cc2)C1,test_scaffolds
CC1(C)COCCN1C(=O)CCc1ccc2c(c1)OCO2,test_scaffolds
O=C(NCC(=O)N1CCC(Cn2cccn2)CC1)c1ccccc1,test_scaffolds
N#Cc1cccc(C(=O)N2CCC(Cn3cccn3)CC2)c1,test_scaffolds
N#Cc1ccc(C(=O)N2CCC(Cn3cccn3)CC2)cc1,test_scaffolds
O=C(c1cc(Cl)cc(Cl)c1)N1CCC(Cn2cccn2)CC1,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCC(Cn3cccn3)CC2)cc1,test_scaffolds
CC(C)(C)CC(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
CCC(CC)C(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(C1CCCCC1)N1CCC(Cn2cccn2)CC1,test_scaffolds
Cc1ccccc1C(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
Cc1cccc(C(=O)N2CCC(Cn3cccn3)CC2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCC(Cn3cccn3)CC2)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)N2CCC(Cn3cccn3)CC2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCC(Cn3cccn3)CC2)cc1C,test_scaffolds
CC(C)(C)c1ccc(C(=O)N2CCC(Cn3cccn3)CC2)cc1,test_scaffolds
CCOc1ccccc1C(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
CCOc1ccc(C(=O)N2CCC(Cn3cccn3)CC2)cc1,test_scaffolds
CC(C)Oc1ccc(C(=O)N2CCC(Cn3cccn3)CC2)cc1,test_scaffolds
CCCCOc1ccc(C(=O)N2CCC(Cn3cccn3)CC2)cc1,test_scaffolds
COc1ccc(C(=O)N2CCC(Cn3cccn3)CC2)c(OC)c1,test_scaffolds
COc1cccc(C(=O)N2CCC(Cn3cccn3)CC2)c1OC,test_scaffolds
COc1cc(OC)cc(C(=O)N2CCC(Cn3cccn3)CC2)c1,test_scaffolds
O=C(c1ccccc1Cl)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(c1cccc(Cl)c1)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(c1ccc(Cl)cc1)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(c1ccccc1Br)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(c1cccc(Br)c1)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(c1ccc(Br)cc1)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(c1ccc(Cl)cc1Cl)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(c1cc(Cl)ccc1Cl)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(c1c(F)cccc1Cl)N1CCC(Cn2cccn2)CC1,test_scaffolds
CSc1ccccc1C(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
CCSc1ccccc1C(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
N#CCSc1ccccc1C(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
CC(C)COc1cccc(C(=O)N2CCC(Cn3cccn3)CC2)c1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3cccc(C#N)c3)CC2)n1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1,test_scaffolds
CCCC(=O)N1CCC(Cn2nc(C)cc2C)CC1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)C(C)C)CC2)n1,test_scaffolds
CCCCC(=O)N1CCC(Cn2nc(C)cc2C)CC1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)CC(C)C)CC2)n1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)CC(C)(C)C)CC2)n1,test_scaffolds
CCC(CC)C(=O)N1CCC(Cn2nc(C)cc2C)CC1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)C3CCCCC3)CC2)n1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3ccccc3C)CC2)n1,test_scaffolds
Cc1cccc(C(=O)N2CCC(Cn3nc(C)cc3C)CC2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCC(Cn3nc(C)cc3C)CC2)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)N2CCC(Cn3nc(C)cc3C)CC2)c1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3ccc(C)c(C)c3)CC2)n1,test_scaffolds
COc1cccc(C(=O)N2CCC(Cn3nc(C)cc3C)CC2)c1,test_scaffolds
CCOc1ccc(C(=O)N2CCC(Cn3nc(C)cc3C)CC2)cc1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3ccccc3Cl)CC2)n1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3cccc(Cl)c3)CC2)n1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3ccc(F)cc3Cl)CC2)n1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCC(Cn3cccn3)CC2)cc1,test_scaffolds
CN(C)c1cccc(C(=O)N2CCC(Cn3cccn3)CC2)c1,test_scaffolds
O=C(c1ccc[nH]c1=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CCC(Cn3cccn3)CC2)cc1,test_scaffolds
COc1ccc(C(=O)N2CCC(Cn3cccn3)CC2)cc1,test_scaffolds
COc1ccc(C(=O)N2CCC(Cn3cccn3)CC2)cc1OC,test_scaffolds
O=C(c1cccc(F)c1)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(c1c(F)cccc1F)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(c1ccc(F)c(F)c1)N1CCC(Cn2cccn2)CC1,test_scaffolds
COc1ccc(Cl)cc1C(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(c1cccc(C(F)(F)F)c1)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(c1ccc(C(F)(F)F)cc1)N1CCC(Cn2cccn2)CC1,test_scaffolds
O=C(c1ccc(F)cc1F)N1CCC(Cn2cccn2)CC1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)n1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3cccc(N(C)C)c3)CC2)n1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3ccc[nH]c3=O)CC2)n1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)C(C)(C)C)CC2)n1,test_scaffolds
CCOCC(=O)N1CCC(Cn2nc(C)cc2C)CC1,test_scaffolds
COc1ccccc1C(=O)N1CCC(Cn2nc(C)cc2C)CC1,test_scaffolds
COc1ccc(C(=O)N2CCC(Cn3nc(C)cc3C)CC2)cc1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3ccccc3F)CC2)n1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3cccc(F)c3)CC2)n1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3ccc(F)cc3)CC2)n1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3c(F)cccc3F)CC2)n1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3ccc(F)cc3F)CC2)n1,test_scaffolds
O=C(Nc1nc(-c2cccnc2)cs1)OCC(F)(F)F,test_scaffolds
Cc1ccccc1OCC(=O)N(Cc1cccn1C)C1CC1,test_scaffolds
Cc1cccc(OCC(=O)N(Cc2cccn2C)C2CC2)c1,test_scaffolds
Cc1ccc(OCC(=O)N(Cc2cccn2C)C2CC2)cc1,test_scaffolds
Cn1cccc1CN(C(=O)COc1ccc(F)cc1)C1CC1,test_scaffolds
COc1ccccc1OCC(=O)N(Cc1cccn1C)C1CC1,test_scaffolds
COc1cccc(OCC(=O)N(Cc2cccn2C)C2CC2)c1,test_scaffolds
COc1ccc(OCC(=O)N(Cc2cccn2C)C2CC2)cc1,test_scaffolds
Cn1cccc1CN(C1CC1)S(=O)(=O)c1cccs1,test_scaffolds
Cc1ccc(S(=O)(=O)N(Cc2cccn2C)C2CC2)cc1,test_scaffolds
Cc1cccc(S(=O)(=O)N(Cc2cccn2C)C2CC2)c1,test_scaffolds
Cn1cccc1CN(C1CC1)S(=O)(=O)c1ccccc1F,test_scaffolds
Cn1cccc1CN(C1CC1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
Cn1cccc1CN(C1CC1)S(=O)(=O)c1cccc(F)c1,test_scaffolds
CCc1ccc(S(=O)(=O)N(Cc2cccn2C)C2CC2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N(Cc2cccn2C)C2CC2)cc1C,test_scaffolds
Cc1ccc(S(=O)(=O)N(Cc2cccn2C)C2CC2)c(C)c1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N(Cc2cccn2C)C2CC2)c1,test_scaffolds
COc1cccc(S(=O)(=O)N(Cc2cccn2C)C2CC2)c1,test_scaffolds
COc1ccccc1S(=O)(=O)N(Cc1cccn1C)C1CC1,test_scaffolds
COc1ccc(S(=O)(=O)N(Cc2cccn2C)C2CC2)cc1,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)N(Cc1cccn1C)C1CC1,test_scaffolds
Cc1cc(S(=O)(=O)N(Cc2cccn2C)C2CC2)ccc1F,test_scaffolds
Cn1cccc1CN(C1CC1)S(=O)(=O)c1cccc(Cl)c1,test_scaffolds
Cn1cccc1CN(C1CC1)S(=O)(=O)c1ccccc1Cl,test_scaffolds
Cn1cccc1CN(C1CC1)S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
Cn1cccc1CN(C1CC1)S(=O)(=O)c1cc(F)ccc1F,test_scaffolds
Cn1cccc1CN(C1CC1)S(=O)(=O)c1c(F)cccc1F,test_scaffolds
Cn1cccc1CN(C1CC1)S(=O)(=O)c1ccc(F)cc1F,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N(Cc2cccn2C)C2CC2)cc1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)N(Cc2cccn2C)C2CC2)c1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N(Cc2cccn2C)C2CC2)c(C)c1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N(Cc2cccn2C)C2CC2)cc1C,test_scaffolds
CCOc1ccccc1S(=O)(=O)N(Cc1cccn1C)C1CC1,test_scaffolds
COc1ccc(S(=O)(=O)N(Cc2cccn2C)C2CC2)cc1C,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)N(Cc1cccn1C)C1CC1,test_scaffolds
CCOc1ccc(S(=O)(=O)N(Cc2cccn2C)C2CC2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N(Cc2cccn2C)C2CC2)c(C)c1,test_scaffolds
COc1ccc(S(=O)(=O)N(Cc2cccn2C)C2CC2)cc1F,test_scaffolds
COc1ccc(F)cc1S(=O)(=O)N(Cc1cccn1C)C1CC1,test_scaffolds
Cc1c(Cl)cccc1S(=O)(=O)N(Cc1cccn1C)C1CC1,test_scaffolds
Cc1ccc(S(=O)(=O)N(Cc2cccn2C)C2CC2)cc1Cl,test_scaffolds
Cc1ccc(Cl)cc1S(=O)(=O)N(Cc1cccn1C)C1CC1,test_scaffolds
Cn1cccc1CN(C1CC1)S(=O)(=O)c1ccc2ccccc2c1,test_scaffolds
Cn1cccc1CN(C1CC1)S(=O)(=O)c1ccc(F)c(Cl)c1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N(Cc2cccn2C)C2CC2)cc1,test_scaffolds
CCOc1ccc(C)cc1S(=O)(=O)N(Cc1cccn1C)C1CC1,test_scaffolds
CCOc1ccc(S(=O)(=O)N(Cc2cccn2C)C2CC2)cc1C,test_scaffolds
COc1c(C)cc(S(=O)(=O)N(Cc2cccn2C)C2CC2)cc1C,test_scaffolds
CCc1ccc(OC)c(S(=O)(=O)N(Cc2cccn2C)C2CC2)c1,test_scaffolds
O=C(c1ccc2ncsc2c1)N1CCN(CCn2cccn2)CC1,test_scaffolds
O=C(c1cc2ccccc2o1)N1CCN(CCn2cccn2)CC1,test_scaffolds
O=C(c1ccsc1)N1CCN(CCn2cccn2)CC1,test_scaffolds
Cc1cc(C)n(CCN2CCN(C(=O)c3ccsc3)CC2)n1,test_scaffolds
O=C(CCc1cccc(F)c1)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
O=C(NCC1CCCO1)c1csc(Nc2ccccn2)n1,test_scaffolds
O=C(Nc1ccon1)c1csc(Nc2ccccn2)n1,test_scaffolds
Cc1cc(NC(=O)c2csc(Nc3ccccn3)n2)no1,test_scaffolds
CC(=O)N1CCN(C(=O)c2csc(Nc3ccccn3)n2)CC1,test_scaffolds
Cc1cccc(Nc2nc(C(=O)NCC3CCCO3)cs2)n1,test_scaffolds
Cc1cccc(Nc2nc(C(=O)Nc3ccon3)cs2)n1,test_scaffolds
Cc1cccc(Nc2nc(C(=O)Nc3cc(C)on3)cs2)n1,test_scaffolds
CC(=O)N1CCN(C(=O)c2csc(Nc3cccc(C)n3)n2)CC1,test_scaffolds
O=C(c1csc(Nc2cccnc2)n1)N1CCc2ccccc2C1,test_scaffolds
O=C(NCc1cccs1)c1csc(Nc2cccnc2)n1,test_scaffolds
O=C(Nc1nccs1)c1csc(Nc2cccnc2)n1,test_scaffolds
Cc1csc(NC(=O)c2csc(Nc3cccnc3)n2)n1,test_scaffolds
Cc1cnc(NC(=O)c2csc(Nc3cccnc3)n2)s1,test_scaffolds
Cc1cc(NC(=O)c2csc(Nc3cccnc3)n2)sn1,test_scaffolds
Cc1nc(NC(=O)c2csc(Nc3cccnc3)n2)sc1C,test_scaffolds
O=C(Nc1cccnc1)C1CCCN(c2ccc(-n3cccn3)nn2)C1,test_scaffolds
O=C(Nc1nnc(C2CC(=O)N(c3ccccc3)C2)o1)C1CCCC1,test_scaffolds
Cc1nnc(CNC(=O)C2CN(c3nc4ccccc4s3)C2)o1,test_scaffolds
Cc1nnc(CNC(=O)C2CN(c3nc4c(F)cccc4s3)C2)o1,test_scaffolds
CCOc1cc(CC2CCCCC2=O)ccc1OC,test_scaffolds
CCOc1c(OC)cc(CC2CCCCC2=O)cc1OC,test_scaffolds
CCOc1c(CC2CCCCC2=O)cccc1OC,test_scaffolds
COc1cc(CC2CCCCC2=O)ccc1OC(C)C,test_scaffolds
CCOc1ccc(CC2CCCCC2=O)cc1OC,test_scaffolds
COc1ccc(CC2CCCCC2=O)cc1OC(C)C,test_scaffolds
CCOc1ccc(CC2CCCCC2=O)cc1OCC,test_scaffolds
COc1cc(CC2CCCCC2=O)cc(Cl)c1O,test_scaffolds
CCc1cccc2c1OCC(N1CCOCC1)C2O,test_scaffolds
CC(C)c1cccc2c1OCC(N1CCOCC1)C2O,test_scaffolds
CCc1ccc2c(c1)C(O)C(N1CCOCC1)CO2,test_scaffolds
CC(C)c1ccc2c(c1)C(O)C(N1CCOCC1)CO2,test_scaffolds
Cc1ccc2c(c1C)OCC(N1CCOCC1)C2O,test_scaffolds
Cc1cc(C)c2c(c1)C(O)C(N1CCOCC1)CO2,test_scaffolds
Cc1cc2c(cc1C)C(O)C(N1CCOCC1)CO2,test_scaffolds
Cc1cc(C)c2c(c1)OCC(N1CCOCC1)C2O,test_scaffolds
OC1c2cccc(F)c2OCC1N1CCOCC1,test_scaffolds
OC1c2cccc(Cl)c2OCC1N1CCOCC1,test_scaffolds
OC1c2cc(F)ccc2OCC1N1CCOCC1,test_scaffolds
Cc1cc(Cl)cc2c1OCC(N1CCOCC1)C2O,test_scaffolds
Cc1cc2c(c(C)c1Cl)C(O)C(N1CCOCC1)CO2,test_scaffolds
OC1c2cc(Cl)cc(Cl)c2OCC1N1CCOCC1,test_scaffolds
COc1cccc2c1OCC(N1CCOCC1)C2O,test_scaffolds
CCOc1cccc2c1OCC(N1CCOCC1)C2O,test_scaffolds
COc1ccc2c(c1)C(O)C(N1CCOCC1)CO2,test_scaffolds
CCOc1ccc2c(c1)C(O)C(N1CCOCC1)CO2,test_scaffolds
CC1(C)Oc2ccccc2C(O)C1N1CCOCC1,test_scaffolds
Cc1cccc2c1OC(C)(C)C(N1CCOCC1)C2O,test_scaffolds
CCc1cccc2c1OC(C)(C)C(N1CCOCC1)C2O,test_scaffolds
CC(C)c1cccc2c1OC(C)(C)C(N1CCOCC1)C2O,test_scaffolds
Cc1ccc2c(c1)C(O)C(N1CCOCC1)C(C)(C)O2,test_scaffolds
CCc1ccc2c(c1)C(O)C(N1CCOCC1)C(C)(C)O2,test_scaffolds
CC(C)c1ccc2c(c1)C(O)C(N1CCOCC1)C(C)(C)O2,test_scaffolds
Cc1ccc2c(c1C)OC(C)(C)C(N1CCOCC1)C2O,test_scaffolds
Cc1cc(C)c2c(c1)C(O)C(N1CCOCC1)C(C)(C)O2,test_scaffolds
Cn1c(=O)oc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc21,test_scaffolds
Cc1cc2c(cc1C)C(O)C(N1CCOCC1)C(C)(C)O2,test_scaffolds
Cc1cc(C)c2c(c1)OC(C)(C)C(N1CCOCC1)C2O,test_scaffolds
Cn1c(=O)oc2cc(NS(=O)(=O)c3ccc4c(c3)CCC4)ccc21,test_scaffolds
CC1(C)Oc2c(Cl)cccc2C(O)C1N1CCOCC1,test_scaffolds
CC1(C)Oc2ccc(F)cc2C(O)C1N1CCOCC1,test_scaffolds
CC1(C)Oc2ccc(Cl)cc2C(O)C1N1CCOCC1,test_scaffolds
COc1cccc2c1OC(C)(C)C(N1CCOCC1)C2O,test_scaffolds
CCOc1cccc2c1OC(C)(C)C(N1CCOCC1)C2O,test_scaffolds
COc1ccc2c(c1)C(O)C(N1CCOCC1)C(C)(C)O2,test_scaffolds
CCOc1ccc2c(c1)C(O)C(N1CCOCC1)C(C)(C)O2,test_scaffolds
COc1ccc2c(c1)OC(C)(C)C(N1CCOCC1)C2O,test_scaffolds
CCOc1ccc2c(c1)OC(C)(C)C(N1CCOCC1)C2O,test_scaffolds
COc1cccc2c1C(O)C(N1CCOCC1)C(C)(C)O2,test_scaffolds
CCOc1cccc2c1C(O)C(N1CCOCC1)C(C)(C)O2,test_scaffolds
CS(=O)(=O)N1CCN(CCCc2ccc(Cl)cc2)CC1,test_scaffolds
O=C(Nc1ccc(CN2CCOCC2)c(Cl)c1)c1ccncc1,test_scaffolds
Cn1nc(C(=O)N2CCc3ccccc3C2)cc1N,test_scaffolds
CC(C)(C)n1nc(C(=O)N2CCc3ccccc3C2)cc1N,test_scaffolds
CC1CCCCN1C(=O)c1cc(N)n(-c2ccccc2)n1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1cc(N)n(-c2ccccc2)n1,test_scaffolds
CC1CC(C)CN(C(=O)c2cc(N)n(-c3ccccc3)n2)C1,test_scaffolds
CCC1CCCCN1C(=O)c1cc(N)n(-c2ccccc2)n1,test_scaffolds
CC1CCCN(C(=O)c2cc(N)n(-c3ccccc3)n2)C1,test_scaffolds
CC1CCCC(C)N1C(=O)c1cc(N)n(-c2ccccc2)n1,test_scaffolds
CC1CCN(C(=O)c2cc(N)n(-c3ccccc3)n2)CC1,test_scaffolds
Nc1cc(C(=O)N2CCCCC2)nn1-c1cccc(Cl)c1,test_scaffolds
Cc1ccc(-n2nc(C(=O)N3CCCCC3C)cc2N)cc1,test_scaffolds
Cc1ccc(-n2nc(C(=O)N3CCCC(C)C3)cc2N)cc1,test_scaffolds
Cc1ccc(-n2nc(C(=O)N3CCC(C)CC3)cc2N)cc1,test_scaffolds
Cc1ccc(-n2nc(C(=O)N3CCCCC3)cc2N)cc1,test_scaffolds
Cc1cccc(-n2nc(C(=O)N3CCCCC3C)cc2N)c1,test_scaffolds
Cc1cccc(-n2nc(C(=O)N3CCCC(C)C3)cc2N)c1,test_scaffolds
Cc1cccc(-n2nc(C(=O)N3CCC(C)CC3)cc2N)c1,test_scaffolds
Cc1cccc(-n2nc(C(=O)N3CCCCC3)cc2N)c1,test_scaffolds
Nc1cc(C(=O)N2CCCCC2)nn1-c1ccc(Cl)cc1,test_scaffolds
Nc1cc(C(=O)N2CCCCC2)nn1-c1ccccc1Cl,test_scaffolds
CC1CCCCN1C(=O)c1cc(N)n(-c2ccc(F)cc2)n1,test_scaffolds
CC1CCCN(C(=O)c2cc(N)n(-c3ccc(F)cc3)n2)C1,test_scaffolds
CC1CCN(C(=O)c2cc(N)n(-c3ccc(F)cc3)n2)CC1,test_scaffolds
Nc1cc(C(=O)N2CCCCC2)nn1-c1ccc(F)cc1,test_scaffolds
CC1CCCCN1C(=O)c1cc(N)n(-c2ccccc2F)n1,test_scaffolds
CC1CCCN(C(=O)c2cc(N)n(-c3ccccc3F)n2)C1,test_scaffolds
CC1CCN(C(=O)c2cc(N)n(-c3ccccc3F)n2)CC1,test_scaffolds
Nc1cc(C(=O)N2CCCCC2)nn1-c1ccccc1F,test_scaffolds
COc1ccc(-n2nc(C(=O)N3CCCCC3)cc2N)cc1,test_scaffolds
COc1ccccc1-n1nc(C(=O)N2CCCCC2)cc1N,test_scaffolds
Cc1ccc(-n2nc(C(=O)N3CCCCC3)cc2N)cc1C,test_scaffolds
Cc1cc(C)cc(-n2nc(C(=O)N3CCCCC3)cc2N)c1,test_scaffolds
Cc1ccc(-n2nc(C(=O)N3CCCCC3)cc2N)c(C)c1,test_scaffolds
Cc1cccc(-n2nc(C(=O)N3CCCCC3)cc2N)c1C,test_scaffolds
OCc1cnc(Cc2cccc3ccccc23)s1,test_scaffolds
Nc1nc(-c2ccc3c(c2)OCCO3)cc(C(F)(F)F)n1,test_scaffolds
OCc1nnn(-c2ccc(O)cc2)c1-c1ccco1,test_scaffolds
N#Cc1nnn(-c2ccc(O)cc2)c1-c1ccco1,test_scaffolds
OCc1nnn(-c2ccc(O)cc2)c1CCc1ccccc1,test_scaffolds
N#Cc1nnn(-c2ccc(O)cc2)c1CCc1ccccc1,test_scaffolds
Cc1ccc(CCc2c(CO)nnn2-c2ccc(O)cc2)cc1,test_scaffolds
Cc1ccc(CCc2c(C#N)nnn2-c2ccc(O)cc2)cc1,test_scaffolds
CCOC(=O)c1ccc(-n2nnc(CO)c2-c2ccco2)cc1,test_scaffolds
CCOC(=O)c1ccc(-n2nnc(C#N)c2-c2ccco2)cc1,test_scaffolds
CCc1ccccc1-n1nnc(CO)c1-c1ccco1,test_scaffolds
CCc1ccccc1-n1nnc(C#N)c1-c1ccco1,test_scaffolds
Cc1cc(Cl)ccc1-n1nnc(CO)c1-c1ccco1,test_scaffolds
Cc1cc(Cl)ccc1-n1nnc(C#N)c1-c1ccco1,test_scaffolds
NC(=O)c1ccc(-n2nnc(CO)c2-c2ccco2)cc1,test_scaffolds
N#Cc1nnn(-c2ccc(C(N)=O)cc2)c1-c1ccco1,test_scaffolds
N#Cc1nnn(-c2ccc(C(N)=O)cc2)c1CCc1ccccc1,test_scaffolds
OCc1nnn(-c2ccc(F)c(Cl)c2)c1-c1ccco1,test_scaffolds
N#Cc1nnn(-c2ccc(F)c(Cl)c2)c1-c1ccco1,test_scaffolds
OCc1nnn(-c2ccc(Cl)c(Cl)c2)c1-c1ccco1,test_scaffolds
N#Cc1nnn(-c2ccc(Cl)c(Cl)c2)c1-c1ccco1,test_scaffolds
Cc1cccc(-n2nnc(CO)c2-c2ccco2)c1C,test_scaffolds
Cc1cccc(-n2nnc(C#N)c2-c2ccco2)c1C,test_scaffolds
Cc1ccc(C)c(-n2nnc(CO)c2-c2ccco2)c1,test_scaffolds
Cc1ccc(C)c(-n2nnc(C#N)c2-c2ccco2)c1,test_scaffolds
CCCCc1ccc(-n2nnc(CO)c2-c2ccco2)cc1,test_scaffolds
COC(=O)N1CCC(NC(=O)C2CC2c2ccccc2F)CC1,test_scaffolds
COc1ccc2c(c1)CN(C(=O)c1cc(-c3ccco3)[nH]n1)CC2,test_scaffolds
COc1ccc2c(c1)CN(C(=O)c1ccnc(-n3ccnc3)c1)CC2,test_scaffolds
CC1CCC(C#N)(NC(=O)C2CCCOC2)CC1,test_scaffolds
N#CC(NC(=O)C1CCCOC1)C1CCCCC1,test_scaffolds
CCOc1ccc(-n2nnc(CO)c2-c2ccco2)cc1,test_scaffolds
CCOc1ccc(-n2nnc(C#N)c2-c2ccco2)cc1,test_scaffolds
Cc1ccc(-n2nnc(CO)c2-c2ccco2)cc1C,test_scaffolds
Cc1ccc(-n2nnc(C#N)c2-c2ccco2)cc1C,test_scaffolds
COc1ccc(-n2nnc(CO)c2-c2ccco2)cc1,test_scaffolds
COc1ccc(-n2nnc(C#N)c2-c2ccco2)cc1,test_scaffolds
COc1ccc(-n2nnc(CO)c2CCc2ccccc2)cc1,test_scaffolds
COc1ccc(-n2nnc(C#N)c2CCc2ccccc2)cc1,test_scaffolds
Cc1ccc(Cl)cc1-n1nnc(CO)c1-c1ccco1,test_scaffolds
Cc1ccc(Cl)cc1-n1nnc(C#N)c1-c1ccco1,test_scaffolds
Cc1c(Cl)cccc1-n1nnc(CO)c1-c1ccco1,test_scaffolds
Cc1c(Cl)cccc1-n1nnc(C#N)c1-c1ccco1,test_scaffolds
OCc1nnn(-c2ccccc2F)c1-c1ccco1,test_scaffolds
N#Cc1nnn(-c2ccccc2F)c1-c1ccco1,test_scaffolds
OCc1nnn(-c2ccccc2F)c1CCc1ccccc1,test_scaffolds
OCc1nnn(-c2cc(Cl)cc(Cl)c2)c1-c1ccco1,test_scaffolds
COc1ccc(-n2nnc(CO)c2-c2ccco2)cc1Cl,test_scaffolds
COc1ccc(-n2nnc(C#N)c2-c2ccco2)cc1Cl,test_scaffolds
OCc1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccco1,test_scaffolds
N#Cc1nnn(-c2cccc(C(F)(F)F)c2)c1-c1ccco1,test_scaffolds
Nc1onc(C2CCCOC2)c1-c1cccc(Cl)c1,test_scaffolds
Nc1onc(C2CCCOC2)c1-c1ccc(F)cc1,test_scaffolds
OCc1nnn(-c2ccc(F)cc2)c1-c1ccco1,test_scaffolds
N#Cc1nnn(-c2ccc(F)cc2)c1-c1ccco1,test_scaffolds
Nc1onc(C2CCCOC2)c1-c1ccccc1Cl,test_scaffolds
Nc1onc(C2CCCOC2)c1-c1ccccc1Br,test_scaffolds
OCc1nnn(-c2ccc(F)cc2)c1CCc1ccccc1,test_scaffolds
OCc1nnn(-c2ccc3c(c2)OCO3)c1-c1ccccc1,test_scaffolds
N#Cc1nnn(-c2ccc3c(c2)OCO3)c1-c1ccccc1,test_scaffolds
Cc1ccccc1-c1c(CO)nnn1-c1ccc2c(c1)OCO2,test_scaffolds
Cc1ccccc1-c1c(C#N)nnn1-c1ccc2c(c1)OCO2,test_scaffolds
Cc1cccc(-c2c(CO)nnn2-c2ccc3c(c2)OCO3)c1,test_scaffolds
Cc1cccc(-c2c(C#N)nnn2-c2ccc3c(c2)OCO3)c1,test_scaffolds
Cc1ccc(-c2c(CO)nnn2-c2ccc3c(c2)OCO3)cc1,test_scaffolds
Cc1ccc(-c2c(C#N)nnn2-c2ccc3c(c2)OCO3)cc1,test_scaffolds
OCc1nnn(-c2ccc3c(c2)OCO3)c1-c1ccccc1F,test_scaffolds
N#Cc1nnn(-c2ccc3c(c2)OCO3)c1-c1ccccc1F,test_scaffolds
OCc1nnn(-c2ccc3c(c2)OCO3)c1-c1cccc(F)c1,test_scaffolds
N#Cc1nnn(-c2ccc3c(c2)OCO3)c1-c1cccc(F)c1,test_scaffolds
OCc1nnn(-c2ccc3c(c2)OCO3)c1-c1ccc(F)cc1,test_scaffolds
N#Cc1nnn(-c2ccc3c(c2)OCO3)c1-c1ccc(F)cc1,test_scaffolds
CC(=O)c1nnn(-c2ccc3c(c2)OCO3)c1-c1ccccc1,test_scaffolds
N#Cc1nnn(-c2cccc(Br)c2)c1-c1ccco1,test_scaffolds
OCc1nnn(-c2cccc(F)c2)c1-c1ccco1,test_scaffolds
N#Cc1nnn(-c2cccc(F)c2)c1-c1ccco1,test_scaffolds
OCc1nnn(-c2cccc(F)c2)c1CCc1ccccc1,test_scaffolds
COc1cccc(-n2nnc(CO)c2-c2ccco2)c1,test_scaffolds
COc1cccc(-n2nnc(C#N)c2-c2ccco2)c1,test_scaffolds
COc1cccc(-n2nnc(CO)c2CCc2ccccc2)c1,test_scaffolds
CCOc1ccccc1-n1nnc(CO)c1-c1ccco1,test_scaffolds
CCOc1ccccc1-n1nnc(C#N)c1-c1ccco1,test_scaffolds
COc1cc(Cl)c(C)cc1-n1nnc(C#N)c1-c1ccco1,test_scaffolds
CC(C)c1ccc(-n2nnc(CO)c2-c2ccco2)cc1,test_scaffolds
CC(C)c1ccc(-n2nnc(C#N)c2-c2ccco2)cc1,test_scaffolds
COc1ccc(-n2nnc(CO)c2-c2ccco2)c(OC)c1,test_scaffolds
COc1ccc(-n2nnc(C#N)c2-c2ccco2)c(OC)c1,test_scaffolds
Cc1cccc(-n2nnc(CO)c2-c2ccco2)c1,test_scaffolds
Cc1cccc(-n2nnc(C#N)c2-c2ccco2)c1,test_scaffolds
Cc1cc(NC(C(N)=O)c2ccccc2)ccc1Oc1cccnc1,test_scaffolds
CC(C)(C)c1ccc(-n2nnc(CO)c2-c2ccco2)cc1,test_scaffolds
Cc1ccccc1-n1nnc(CO)c1-c1ccco1,test_scaffolds
Cc1ccccc1-n1nnc(C#N)c1-c1ccco1,test_scaffolds
N#Cc1nnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccco1,test_scaffolds
CCc1ccc(-n2nnc(CO)c2-c2ccco2)cc1,test_scaffolds
CCc1ccc(-n2nnc(C#N)c2-c2ccco2)cc1,test_scaffolds
Cc1ccc(-n2nnc(CO)c2-c2ccco2)c(C)c1,test_scaffolds
Cc1ccc(-n2nnc(C#N)c2-c2ccco2)c(C)c1,test_scaffolds
COc1ccc(OC)c(-n2nnc(CO)c2-c2ccco2)c1,test_scaffolds
COc1ccc(OC)c(-n2nnc(C#N)c2-c2ccco2)c1,test_scaffolds
Cc1cc(C)cc(-n2nnc(CO)c2-c2ccco2)c1,test_scaffolds
Cc1cc(C)cc(-n2nnc(C#N)c2-c2ccco2)c1,test_scaffolds
N#Cc1nnn(-c2ccc(Br)cc2)c1-c1ccco1,test_scaffolds
Cc1ccc(-n2nnc(CO)c2-c2ccco2)cc1Cl,test_scaffolds
Cc1ccc(-n2nnc(C#N)c2-c2ccco2)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1-n1nnc(CO)c1-c1ccco1,test_scaffolds
COc1ccc(Cl)cc1-n1nnc(C#N)c1-c1ccco1,test_scaffolds
COc1ccccc1-n1nnc(CO)c1-c1ccco1,test_scaffolds
COc1ccccc1-n1nnc(C#N)c1-c1ccco1,test_scaffolds
COc1ccccc1-n1nnc(CO)c1CCc1ccccc1,test_scaffolds
Cc1ccc(-n2nnc(CO)c2-c2ccco2)cc1,test_scaffolds
Cc1ccc(-n2nnc(C#N)c2-c2ccco2)cc1,test_scaffolds
Cc1ccc(-n2nnc(CO)c2CCc2ccccc2)cc1,test_scaffolds
CC(=O)Nc1cccc(-n2nnc(CO)c2-c2ccco2)c1,test_scaffolds
CC(=O)Nc1cccc(-n2nnc(C#N)c2-c2ccco2)c1,test_scaffolds
CCCOc1ccccc1-n1nnc(CO)c1-c1ccco1,test_scaffolds
CCCOc1ccccc1-n1nnc(C#N)c1-c1ccco1,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)N(C)Cc3ccccn3)ccc21,test_scaffolds
CN(Cc1ccccn1)C(=O)Nc1cccc(C(=O)NC2CC2)c1,test_scaffolds
Cc1nc2ccc(NC(=O)N(C)Cc3ccccn3)cc2o1,test_scaffolds
CN(Cc1ccccn1)C(=O)Nc1ccc(OC2CCCC2)cc1,test_scaffolds
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)N(C)Cc1ccccn1,test_scaffolds
COc1ccc(-n2nnc(CO)c2-c2ccco2)cc1OC,test_scaffolds
COc1ccc(-n2nnc(C#N)c2-c2ccco2)cc1OC,test_scaffolds
COC(=O)c1ccc(-n2nnc(CO)c2-c2ccco2)cc1,test_scaffolds
COC(=O)c1ccc(-n2nnc(C#N)c2-c2ccco2)cc1,test_scaffolds
CC(C)COc1ccc(-n2nnc(CO)c2-c2ccco2)cc1,test_scaffolds
CC(C)COc1ccc(-n2nnc(C#N)c2-c2ccco2)cc1,test_scaffolds
OCc1nnn(-c2ccccc2)c1CCc1ccccc1,test_scaffolds
N#Cc1nnn(-c2ccccc2)c1CCc1ccccc1,test_scaffolds
Cc1ccc(CCc2c(CO)nnn2-c2ccccc2)cc1,test_scaffolds
OCc1nnn(-c2cccc(Cl)c2)c1-c1ccco1,test_scaffolds
N#Cc1nnn(-c2cccc(Cl)c2)c1-c1ccco1,test_scaffolds
CCCCOc1ccc(-n2nnc(CO)c2-c2ccco2)cc1,test_scaffolds
CCCCOc1ccc(-n2nnc(C#N)c2-c2ccco2)cc1,test_scaffolds
COC(=O)c1cccc(-n2nnc(CO)c2-c2ccco2)c1,test_scaffolds
COC(=O)c1cccc(-n2nnc(C#N)c2-c2ccco2)c1,test_scaffolds
COc1ccc(C)cc1-n1nnc(CO)c1-c1ccco1,test_scaffolds
COc1ccc(C)cc1-n1nnc(C#N)c1-c1ccco1,test_scaffolds
OCc1nnn(-c2ccc(Cl)cc2)c1-c1ccco1,test_scaffolds
N#Cc1nnn(-c2ccc(Cl)cc2)c1-c1ccco1,test_scaffolds
CSc1cccc(-n2nnc(CO)c2-c2ccco2)c1,test_scaffolds
CSc1cccc(-n2nnc(C#N)c2-c2ccco2)c1,test_scaffolds
Cc1nnc(C(C)OC(=O)c2cc(C3CC3)nn2C(C)(C)C)o1,test_scaffolds
CC(=O)c1nnn(C(C)C(=O)OC2CCCCC2)c1C,test_scaffolds
O=C(OCCn1cccn1)c1cc2c(cc1O)CCCC2,test_scaffolds
CCC(C(=O)OC1CCCCC1)n1nnc(C(C)=O)c1C,test_scaffolds
CC(=O)c1nnn(CC(=O)OC2CCC(C)CC2)c1C,test_scaffolds
COC(=O)c1nnn(C(C)C(=O)OC2CCCCC2)c1N,test_scaffolds
CCOC(=O)c1nnn(C(C)C(=O)OC2CCCCC2)c1N,test_scaffolds
Cc1c(C(N)=O)nnn1C(C)C(=O)OC1CCCCC1,test_scaffolds
CCC(C(=O)OC1CCCCC1)n1nnc(C(=O)OC)c1N,test_scaffolds
CCC(C(=O)OC1CCCCC1)n1nnc(C(N)=O)c1C,test_scaffolds
COC(=O)c1nnn(CC(=O)OC2CCC(C)CC2)c1N,test_scaffolds
CCOC(=O)c1nnn(CC(=O)OC2CCC(C)CC2)c1N,test_scaffolds
Cc1c(C(N)=O)nnn1CC(=O)OC1CCC(C)CC1,test_scaffolds
OCc1nnn(Cc2ccccc2)c1-c1cccs1,test_scaffolds
N#Cc1nnn(Cc2ccccc2)c1-c1cccs1,test_scaffolds
OCc1nnn(Cc2ccccc2)c1Cc1ccccc1,test_scaffolds
OCc1nnn(Cc2ccccc2)c1Cc1ccc(F)cc1,test_scaffolds
COc1ccc(Cc2c(CO)nnn2Cc2ccccc2)cc1,test_scaffolds
Cc1ccc(Cn2nnc(CO)c2-c2cccs2)cc1,test_scaffolds
Cc1ccc(Cn2nnc(C#N)c2-c2cccs2)cc1,test_scaffolds
OCc1nnn(Cc2ccc(Cl)cc2)c1-c1cccs1,test_scaffolds
OCc1nnn(Cc2ccccc2Cl)c1-c1cccs1,test_scaffolds
OCc1nnn(Cc2ccc(F)cc2)c1-c1cccs1,test_scaffolds
N#Cc1nnn(Cc2ccc(F)cc2)c1-c1cccs1,test_scaffolds
OCc1nnn(Cc2ccc(F)cc2)c1Cc1ccccc1,test_scaffolds
OCc1nnn(Cc2cccc(Cl)c2)c1-c1cccs1,test_scaffolds
OCc1nnn(Cc2ccccc2F)c1-c1cccs1,test_scaffolds
N#Cc1nnn(Cc2ccccc2F)c1-c1cccs1,test_scaffolds
OCc1nnn(Cc2ccccc2F)c1Cc1ccccc1,test_scaffolds
OCc1nnn(Cc2ccccc2F)c1Cc1ccc(F)cc1,test_scaffolds
O=C(NCc1cccc(NC(=O)C2CCCO2)c1)c1cc[nH]n1,test_scaffolds
Cc1ccccc1Cn1nnc(CO)c1-c1cccs1,test_scaffolds
Cc1ccccc1Cn1nnc(C#N)c1-c1cccs1,test_scaffolds
C=CCn1nnc(CO)c1Cc1ccc(Cl)cc1,test_scaffolds
C=CCn1nnc(C#N)c1Cc1ccc(Cl)cc1,test_scaffolds
C=CCn1nnc(CO)c1Cc1ccc(OC)cc1,test_scaffolds
C=CCn1nnc(C#N)c1Cc1ccc(OC)cc1,test_scaffolds
C=CCn1nnc(CO)c1Cc1ccc(OCC)cc1,test_scaffolds
C=CCn1nnc(C#N)c1Cc1ccc(OCC)cc1,test_scaffolds
C=CCn1nnc(C#N)c1CCCOc1ccccc1,test_scaffolds
C=CCn1nnc(C#N)c1CCc1ccc(OC)c(OC)c1,test_scaffolds
C=CCn1nnc(CO)c1CCc1ccc(C)cc1,test_scaffolds
C=CCn1nnc(C#N)c1CCc1ccc(C)cc1,test_scaffolds
C=CCn1nnc(CO)c1C=Cc1ccc(F)cc1,test_scaffolds
C=CCn1nnc(C#N)c1C=Cc1ccc(F)cc1,test_scaffolds
C=CCn1nnc(CO)c1C=Cc1ccc(Cl)cc1,test_scaffolds
C=CCn1nnc(CO)c1C=Cc1ccc(C)cc1,test_scaffolds
C=CCn1nnc(CO)c1Cc1ccc(OC)c(OC)c1,test_scaffolds
C=CCn1nnc(C#N)c1Cc1ccc(OC)c(OC)c1,test_scaffolds
CCCn1nnc(CO)c1Cc1ccc(Cl)cc1,test_scaffolds
CCCn1nnc(CO)c1Cc1ccc(OC)cc1,test_scaffolds
CCCn1nnc(C#N)c1Cc1ccc(OC)cc1,test_scaffolds
CCCn1nnc(CO)c1Cc1ccc(OCC)cc1,test_scaffolds
CCCn1nnc(C#N)c1Cc1ccc(OCC)cc1,test_scaffolds
CCCn1nnc(C#N)c1CCCOc1ccccc1,test_scaffolds
CCCn1nnc(C#N)c1CCc1ccc(OC)c(OC)c1,test_scaffolds
CCCn1nnc(CO)c1CCc1ccc(C)cc1,test_scaffolds
CCCn1nnc(C#N)c1CCc1ccc(C)cc1,test_scaffolds
CCCn1nnc(CO)c1C=Cc1ccc(F)cc1,test_scaffolds
CCCn1nnc(CO)c1C=Cc1ccc(C)cc1,test_scaffolds
CCCn1nnc(CO)c1Cc1ccc(OC)c(OC)c1,test_scaffolds
CCCn1nnc(C#N)c1Cc1ccc(OC)c(OC)c1,test_scaffolds
CCCCn1nnc(CO)c1Cc1ccc(F)cc1,test_scaffolds
CCCCn1nnc(CO)c1Cc1ccc(OC)cc1,test_scaffolds
CCCCn1nnc(CO)c1CCc1ccccc1,test_scaffolds
CCCCn1nnc(CO)c1C=Cc1ccccc1,test_scaffolds
CCCCn1nnc(C#N)c1Cc1ccc(OC)c(OC)c1,test_scaffolds
CCCCCn1nnc(CO)c1C1CCCCC1,test_scaffolds
CC(c1ccccc1)n1nnc(CO)c1-c1cccs1,test_scaffolds
CC(c1ccccc1)n1nnc(C#N)c1-c1cccs1,test_scaffolds
N#CCn1nnc(CO)c1Cc1ccc(Cl)cc1,test_scaffolds
N#CCn1nnc(C#N)c1Cc1ccc(Cl)cc1,test_scaffolds
COc1ccc(Cc2c(CO)nnn2CC#N)cc1,test_scaffolds
COc1ccc(Cc2c(C#N)nnn2CC#N)cc1,test_scaffolds
CCOc1ccc(Cc2c(CO)nnn2CC#N)cc1,test_scaffolds
CCOc1ccc(Cc2c(C#N)nnn2CC#N)cc1,test_scaffolds
N#CCn1nnc(CO)c1CCCOc1ccccc1,test_scaffolds
N#CCn1nnc(C#N)c1CCCOc1ccccc1,test_scaffolds
COc1ccc(OCCCc2c(C#N)nnn2CC#N)cc1,test_scaffolds
COc1ccc(CCc2c(CO)nnn2CC#N)cc1OC,test_scaffolds
COc1ccc(CCc2c(C#N)nnn2CC#N)cc1OC,test_scaffolds
CCCCC1CCC(c2c(CO)nnn2CC#N)CC1,test_scaffolds
CCCCC1CCC(c2c(C#N)nnn2CC#N)CC1,test_scaffolds
Cc1ccc(CCc2c(CO)nnn2CC#N)cc1,test_scaffolds
Cc1ccc(CCc2c(C#N)nnn2CC#N)cc1,test_scaffolds
N#CCn1nnc(CO)c1C=Cc1ccc(F)cc1,test_scaffolds
N#CCn1nnc(C#N)c1C=Cc1ccc(F)cc1,test_scaffolds
N#CCn1nnc(CO)c1C=Cc1ccc(Cl)cc1,test_scaffolds
N#CCn1nnc(C#N)c1C=Cc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(C=Cc2c(CO)nnn2CC#N)cc1,test_scaffolds
COc1ccc(Cc2c(CO)nnn2CC#N)cc1OC,test_scaffolds
COc1ccc(Cc2c(C#N)nnn2CC#N)cc1OC,test_scaffolds
CC(C)n1nnc(CO)c1Cc1ccc(Cl)cc1,test_scaffolds
CC(C)n1nnc(C#N)c1Cc1ccc(Cl)cc1,test_scaffolds
COc1ccc(Cc2c(CO)nnn2C(C)C)cc1,test_scaffolds
COc1ccc(Cc2c(C#N)nnn2C(C)C)cc1,test_scaffolds
CCOc1ccc(Cc2c(CO)nnn2C(C)C)cc1,test_scaffolds
CCOc1ccc(Cc2c(C#N)nnn2C(C)C)cc1,test_scaffolds
CC(C)n1nnc(CO)c1CCCOc1ccccc1,test_scaffolds
CC(C)n1nnc(C#N)c1CCCOc1ccccc1,test_scaffolds
COc1ccc(OCCCc2c(C#N)nnn2C(C)C)cc1,test_scaffolds
COc1ccc(CCc2c(CO)nnn2C(C)C)cc1OC,test_scaffolds
COc1ccc(CCc2c(C#N)nnn2C(C)C)cc1OC,test_scaffolds
Cc1ccc(CCc2c(CO)nnn2C(C)C)cc1,test_scaffolds
Cc1ccc(CCc2c(C#N)nnn2C(C)C)cc1,test_scaffolds
CC(C)n1nnc(CO)c1C=Cc1ccc(F)cc1,test_scaffolds
CC(C)n1nnc(C#N)c1C=Cc1ccc(F)cc1,test_scaffolds
CC(C)n1nnc(CO)c1C=Cc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(C=Cc2c(CO)nnn2C(C)C)cc1,test_scaffolds
COc1ccc(Cc2c(CO)nnn2C(C)C)cc1OC,test_scaffolds
COc1ccc(Cc2c(C#N)nnn2C(C)C)cc1OC,test_scaffolds
CCn1nnc(CO)c1Cc1ccc(Cl)cc1,test_scaffolds
CCOc1ccc(Cc2c(CO)nnn2CC)cc1,test_scaffolds
CCOc1ccc(Cc2c(C#N)nnn2CC)cc1,test_scaffolds
CCn1nnc(CO)c1CCCOc1ccccc1,test_scaffolds
CCn1nnc(C#N)c1CCCOc1ccccc1,test_scaffolds
CCn1nnc(C#N)c1CCCOc1ccc(OC)cc1,test_scaffolds
CCn1nnc(CO)c1CCc1ccc(OC)c(OC)c1,test_scaffolds
CCn1nnc(C#N)c1CCc1ccc(OC)c(OC)c1,test_scaffolds
CCCCC1CCC(c2c(CO)nnn2CC)CC1,test_scaffolds
CCn1nnc(CO)c1C=Cc1ccc(Cl)cc1,test_scaffolds
CCn1nnc(CO)c1Cc1ccc(OC)c(OC)c1,test_scaffolds
CCn1nnc(C#N)c1Cc1ccc(OC)c(OC)c1,test_scaffolds
COc1ccc(OCCCc2c(CO)nnn2C)cc1,test_scaffolds
COc1ccc(OCCCc2c(C#N)nnn2C)cc1,test_scaffolds
COc1ccc(CCc2c(CO)nnn2C)cc1OC,test_scaffolds
COc1ccc(CCc2c(C#N)nnn2C)cc1OC,test_scaffolds
CCCCC1CCC(c2c(CO)nnn2C)CC1,test_scaffolds
Cn1nnc(CO)c1CCCOc1ccc(Cl)cc1Cl,test_scaffolds
Cn1nnc(C#N)c1CCCOc1ccc(Cl)cc1Cl,test_scaffolds
COc1ccc(Cc2c(CO)nnn2C)cc1OC,test_scaffolds
COc1ccc(Cc2c(C#N)nnn2C)cc1OC,test_scaffolds
CC(C)CCn1nnc(CO)c1C1CCCCC1,test_scaffolds
CC(C)CCn1nnc(CO)c1Cc1ccccc1,test_scaffolds
CC(C)CCn1nnc(CO)c1Cc1ccc(F)cc1,test_scaffolds
COc1ccc(Cc2c(CO)nnn2CCC(C)C)cc1,test_scaffolds
CC(C)CCn1nnc(CO)c1CCc1ccccc1,test_scaffolds
COc1ccc(Cc2c(C#N)nnn2CCC(C)C)cc1OC,test_scaffolds
CC(C)Cn1nnc(CO)c1Cc1ccc(F)cc1,test_scaffolds
CC(C)Cn1nnc(C#N)c1Cc1ccc(F)cc1,test_scaffolds
CC(C)Cn1nnc(CO)c1Cc1ccc(Cl)cc1,test_scaffolds
COc1ccc(Cc2c(CO)nnn2CC(C)C)cc1,test_scaffolds
COc1ccc(Cc2c(C#N)nnn2CC(C)C)cc1,test_scaffolds
CCOc1ccc(Cc2c(CO)nnn2CC(C)C)cc1,test_scaffolds
CC(C)Cn1nnc(CO)c1CCc1ccccc1,test_scaffolds
CC(C)Cn1nnc(C#N)c1CCc1ccccc1,test_scaffolds
CC(C)Cn1nnc(C#N)c1CCCOc1ccccc1,test_scaffolds
COc1ccc(CCc2c(C#N)nnn2CC(C)C)cc1OC,test_scaffolds
Cc1ccc(CCc2c(CO)nnn2CC(C)C)cc1,test_scaffolds
CC(C)Cn1nnc(CO)c1C=Cc1ccc(F)cc1,test_scaffolds
CC(C)Cn1nnc(CO)c1C=Cc1ccccc1,test_scaffolds
COc1ccc(Cc2c(CO)nnn2CC(C)C)cc1OC,test_scaffolds
COc1ccc(Cc2c(C#N)nnn2CC(C)C)cc1OC,test_scaffolds
OCc1nnn(CCCOc2ccccc2)c1-c1cccnc1,test_scaffolds
N#Cc1nnn(CCCOc2ccccc2)c1-c1cccnc1,test_scaffolds
Cc1ccc(OCCCn2nnc(C#N)c2-c2cccnc2)cc1,test_scaffolds
Cc1cccc(OCCCn2nnc(C#N)c2-c2cccnc2)c1,test_scaffolds
OCCn1nnc(CO)c1Cc1ccc(F)cc1,test_scaffolds
OCCn1nnc(CO)c1Cc1ccc(Cl)cc1,test_scaffolds
N#Cc1nnn(CCO)c1Cc1ccc(Cl)cc1,test_scaffolds
COc1ccc(Cc2c(CO)nnn2CCO)cc1,test_scaffolds
COc1ccc(Cc2c(C#N)nnn2CCO)cc1,test_scaffolds
CCOc1ccc(Cc2c(CO)nnn2CCO)cc1,test_scaffolds
CCOc1ccc(Cc2c(C#N)nnn2CCO)cc1,test_scaffolds
N#Cc1nnn(CCO)c1CCCOc1ccccc1,test_scaffolds
CCOC1CCCN(C(=O)c2cc(F)cc3[nH]cnc23)C1,test_scaffolds
COc1ccc(CCc2c(C#N)nnn2CCO)cc1OC,test_scaffolds
CCCCC1CCC(c2c(CO)nnn2CCO)CC1,test_scaffolds
CCCCC1CCC(c2c(C#N)nnn2CCO)CC1,test_scaffolds
Cc1ccc(CCc2c(CO)nnn2CCO)cc1,test_scaffolds
Cc1ccc(CCc2c(C#N)nnn2CCO)cc1,test_scaffolds
OCCn1nnc(CO)c1C=Cc1ccc(F)cc1,test_scaffolds
N#Cc1nnn(CCO)c1C=Cc1ccc(F)cc1,test_scaffolds
OCCn1nnc(CO)c1C=Cc1ccc(Cl)cc1,test_scaffolds
N#Cc1nnn(CCO)c1C=Cc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(C=Cc2c(CO)nnn2CCO)cc1,test_scaffolds
Cc1ccc(C=Cc2c(C#N)nnn2CCO)cc1,test_scaffolds
COc1ccc(Cc2c(CO)nnn2CCO)cc1OC,test_scaffolds
COc1ccc(Cc2c(C#N)nnn2CCO)cc1OC,test_scaffolds
OCc1nnn(CC(O)CO)c1C1CCCCC1,test_scaffolds
N#Cc1nnn(CC(O)CO)c1C1CCCCC1,test_scaffolds
OCc1nnn(CC(O)CO)c1Cc1ccccc1,test_scaffolds
N#Cc1nnn(CC(O)CO)c1Cc1ccccc1,test_scaffolds
OCc1nnn(CC(O)CO)c1Cc1ccc(F)cc1,test_scaffolds
N#Cc1nnn(CC(O)CO)c1Cc1ccc(F)cc1,test_scaffolds
OCc1nnn(CC(O)CO)c1Cc1ccc(Cl)cc1,test_scaffolds
N#Cc1nnn(CC(O)CO)c1Cc1ccc(Cl)cc1,test_scaffolds
COc1ccc(Cc2c(CO)nnn2CC(O)CO)cc1,test_scaffolds
COc1ccc(Cc2c(C#N)nnn2CC(O)CO)cc1,test_scaffolds
CCOc1ccc(Cc2c(C#N)nnn2CC(O)CO)cc1,test_scaffolds
OCc1nnn(CC(O)CO)c1CCc1ccccc1,test_scaffolds
N#Cc1nnn(CC(O)CO)c1CCc1ccccc1,test_scaffolds
CCCCC1CCC(c2c(C#N)nnn2CC(O)CO)CC1,test_scaffolds
Cc1ccc(CCc2c(CO)nnn2CC(O)CO)cc1,test_scaffolds
Cc1ccc(CCc2c(C#N)nnn2CC(O)CO)cc1,test_scaffolds
OCc1nnn(CC(O)CO)c1C=Cc1ccc(F)cc1,test_scaffolds
N#Cc1nnn(CC(O)CO)c1C=Cc1ccc(F)cc1,test_scaffolds
OCc1nnn(CC(O)CO)c1C=Cc1ccc(Cl)cc1,test_scaffolds
N#Cc1nnn(CC(O)CO)c1C=Cc1ccc(Cl)cc1,test_scaffolds
OCc1nnn(CC(O)CO)c1C=Cc1ccccc1,test_scaffolds
N#Cc1nnn(CC(O)CO)c1C=Cc1ccccc1,test_scaffolds
Cc1ccc(C=Cc2c(CO)nnn2CC(O)CO)cc1,test_scaffolds
Cc1ccc(C=Cc2c(C#N)nnn2CC(O)CO)cc1,test_scaffolds
COc1ccc(Cc2c(C#N)nnn2CC(O)CO)cc1OC,test_scaffolds
Cc1noc(C)c1Cn1nnc(CO)c1C1CCCO1,test_scaffolds
Cc1noc(C)c1Cn1nnc(C#N)c1C1CCCO1,test_scaffolds
C=C(C)Cn1nnc(CO)c1Cc1ccc(F)cc1,test_scaffolds
C=C(C)Cn1nnc(C#N)c1Cc1ccc(F)cc1,test_scaffolds
C=C(C)Cn1nnc(CO)c1Cc1ccc(Cl)cc1,test_scaffolds
C=C(C)Cn1nnc(CO)c1Cc1ccc(OC)cc1,test_scaffolds
C=C(C)Cn1nnc(C#N)c1Cc1ccc(OC)cc1,test_scaffolds
C=C(C)Cn1nnc(CO)c1Cc1ccc(OCC)cc1,test_scaffolds
C=C(C)Cn1nnc(CO)c1CCc1ccccc1,test_scaffolds
C=C(C)Cn1nnc(C#N)c1CCc1ccccc1,test_scaffolds
C=C(C)Cn1nnc(C#N)c1CCCOc1ccccc1,test_scaffolds
C=C(C)Cn1nnc(C#N)c1CCc1ccc(OC)c(OC)c1,test_scaffolds
C=C(C)Cn1nnc(CO)c1CCc1ccc(C)cc1,test_scaffolds
C=C(C)Cn1nnc(CO)c1C=Cc1ccc(F)cc1,test_scaffolds
C=C(C)Cn1nnc(CO)c1C=Cc1ccccc1,test_scaffolds
C=C(C)Cn1nnc(CO)c1Cc1ccc(OC)c(OC)c1,test_scaffolds
C=C(C)Cn1nnc(C#N)c1Cc1ccc(OC)c(OC)c1,test_scaffolds
Cc1nnc(NC(=O)Cn2nncc2-c2cccc(N)c2)s1,test_scaffolds
Cc1nnc(NC(=O)Cn2nncc2-c2ccc(N)cc2)s1,test_scaffolds
CC(=O)c1nnn(CC(=O)N2CCc3ccccc3C2)c1C,test_scaffolds
Cc1c(CO)nnn1CC(=O)N1CCc2ccccc2C1,test_scaffolds
CCc1c(CO)nnn1CC(=O)N1CCc2ccccc2C1,test_scaffolds
CCCc1c(CO)nnn1CC(=O)N1CCc2ccccc2C1,test_scaffolds
CC(C)c1c(CO)nnn1CC(=O)N1CCc2ccccc2C1,test_scaffolds
COCc1c(CO)nnn1CC(=O)N1CCc2ccccc2C1,test_scaffolds
O=C(Cn1nncc1CO)N1CCc2ccccc2C1,test_scaffolds
COC(=O)c1nnn(CC(=O)N2CCc3ccccc3C2)c1N,test_scaffolds
Cc1c(C(N)=O)nnn1CC(=O)N1CCc2ccccc2C1,test_scaffolds
Cc1c(CCO)nnn1CC(=O)N1CCc2ccccc2C1,test_scaffolds
Cc1c(CCCO)nnn1CC(=O)N1CCc2ccccc2C1,test_scaffolds
CC1CCC(C(C)C)C(OC(=O)C(C)n2cc(CO)nn2)C1,test_scaffolds
CNC(=O)Cn1nnc(CO)c1C1CCCCC1,test_scaffolds
CNC(=O)Cn1nnc(CO)c1Cc1ccccc1,test_scaffolds
CNC(=O)Cn1nnc(CO)c1Cc1ccc(F)cc1,test_scaffolds
CNC(=O)Cn1nnc(CO)c1Cc1ccc(Cl)cc1,test_scaffolds
CNC(=O)Cn1nnc(CO)c1Cc1ccc(OC)cc1,test_scaffolds
CCOc1ccc(Cc2c(CO)nnn2CC(=O)NC)cc1,test_scaffolds
CNC(=O)Cn1nnc(CO)c1CCc1ccccc1,test_scaffolds
CCCCC1CCC(c2c(CO)nnn2CC(=O)NC)CC1,test_scaffolds
CNC(=O)Cn1nnc(CO)c1CCc1ccc(C)cc1,test_scaffolds
CNC(=O)Cn1nnc(CO)c1C=Cc1ccc(F)cc1,test_scaffolds
CNC(=O)Cn1nnc(CO)c1C=Cc1ccc(Cl)cc1,test_scaffolds
CNC(=O)Cn1nnc(CO)c1C=Cc1ccccc1,test_scaffolds
CNC(=O)Cn1nnc(CO)c1C=Cc1ccc(C)cc1,test_scaffolds
CCCNC(=O)Cn1nnc(CO)c1C1CCCCC1,test_scaffolds
CCCNC(=O)Cn1nnc(CO)c1Cc1ccccc1,test_scaffolds
CCCNC(=O)Cn1nnc(CO)c1Cc1ccc(F)cc1,test_scaffolds
CCCNC(=O)Cn1nnc(CO)c1C=Cc1ccc(F)cc1,test_scaffolds
CCCNC(=O)Cn1nnc(CO)c1C=Cc1ccccc1,test_scaffolds
CCCNC(=O)Cn1nnc(CO)c1C=Cc1ccc(C)cc1,test_scaffolds
OCCCn1nnc(CO)c1Cc1ccc(F)cc1,test_scaffolds
N#Cc1nnn(CCCO)c1Cc1ccc(F)cc1,test_scaffolds
OCCCn1nnc(CO)c1Cc1ccc(Cl)cc1,test_scaffolds
N#Cc1nnn(CCCO)c1Cc1ccc(Cl)cc1,test_scaffolds
COc1ccc(Cc2c(CO)nnn2CCCO)cc1,test_scaffolds
COc1ccc(Cc2c(C#N)nnn2CCCO)cc1,test_scaffolds
CCOc1ccc(Cc2c(C#N)nnn2CCCO)cc1,test_scaffolds
OCCCn1nnc(CO)c1CCc1ccccc1,test_scaffolds
N#Cc1nnn(CCCO)c1CCc1ccccc1,test_scaffolds
CCCCC1CCC(c2c(C#N)nnn2CCCO)CC1,test_scaffolds
Cc1ccc(CCc2c(CO)nnn2CCCO)cc1,test_scaffolds
Cc1ccc(CCc2c(C#N)nnn2CCCO)cc1,test_scaffolds
OCCCn1nnc(CO)c1C=Cc1ccc(F)cc1,test_scaffolds
N#Cc1nnn(CCCO)c1C=Cc1ccc(F)cc1,test_scaffolds
OCCCn1nnc(CO)c1C=Cc1ccc(Cl)cc1,test_scaffolds
N#Cc1nnn(CCCO)c1C=Cc1ccc(Cl)cc1,test_scaffolds
OCCCn1nnc(CO)c1C=Cc1ccccc1,test_scaffolds
N#Cc1nnn(CCCO)c1C=Cc1ccccc1,test_scaffolds
Cc1ccc(C=Cc2c(CO)nnn2CCCO)cc1,test_scaffolds
Cc1ccc(C=Cc2c(C#N)nnn2CCCO)cc1,test_scaffolds
COc1ccc(Cc2c(C#N)nnn2CCCO)cc1OC,test_scaffolds
O=C(Cn1nnc(CO)c1-c1cccs1)Nc1ccccn1,test_scaffolds
OCc1nnn(Cc2cccc(F)c2)c1-c1cccs1,test_scaffolds
N#Cc1nnn(Cc2cccc(F)c2)c1-c1cccs1,test_scaffolds
OCc1nnn(Cc2cccc(F)c2)c1Cc1ccccc1,test_scaffolds
Cc1c(O)c(=O)ccn1CCCN1CCOCC1,test_scaffolds
CCc1c(O)c(=O)ccn1CCCN1CCOCC1,test_scaffolds
Nc1cccc2c1c(=O)c(C(=O)NC1CCCCC1)cn2C1CC1,test_scaffolds
CCC(C)n1cc(C(=O)N2CCOCC2)c(=O)c2c(N)cccc21,test_scaffolds
CCCn1cc(C(=O)N2CCOCC2)c(=O)c2c(N)cccc21,test_scaffolds
CC(C)(C)n1cc(C(=O)N2CCOCC2)c(=O)c2c(N)cccc21,test_scaffolds
CC(C)Cn1cc(C(=O)N2CCOCC2)c(=O)c2c(N)cccc21,test_scaffolds
CCCCn1cc(C(=O)N2CCOCC2)c(=O)c2c(N)cccc21,test_scaffolds
CC(C)n1cc(C(=O)N2CCOCC2)c(=O)c2c(N)cccc21,test_scaffolds
CCn1cc(C(=O)N2CC(C)OC(C)C2)c(=O)c2c(N)cccc21,test_scaffolds
CCn1cc(C(=O)N2CCOCC2)c(=O)c2c(N)cccc21,test_scaffolds
CC1CN(C(=O)c2cn(C)c3cccc(N)c3c2=O)CC(C)O1,test_scaffolds
Cn1cc(C(=O)N2CCOCC2)c(=O)c2c(N)cccc21,test_scaffolds
CC1CCCN(C(=O)c2cn(C3CC3)c3cccc(N)c3c2=O)C1,test_scaffolds
CC1CCN(C(=O)c2cn(C3CC3)c3cccc(N)c3c2=O)CC1,test_scaffolds
CC1CCCCN1C(=O)c1cn(C2CC2)c2cccc(N)c2c1=O,test_scaffolds
Nc1cccc2c1c(=O)c(C(=O)N1CCCCC1)cn2C1CC1,test_scaffolds
CCOc1ccc2c(c1)S(=O)(=O)N=C(NC1CCCCC1)N2,test_scaffolds
COc1ccc2c(c1)S(=O)(=O)N=C(NC1CCCCC1)N2,test_scaffolds
COc1ccc2c(c1)S(=O)(=O)N=C(NC1CCCCC1C)N2,test_scaffolds
O=S1(=O)N=C(NC2CCCCC2)Nc2ccc(F)cc21,test_scaffolds
O=S1(=O)N=C(NCCc2ccccc2)Nc2ccc(F)cc21,test_scaffolds
CC1CCCCC1NC1=NS(=O)(=O)c2cc(F)ccc2N1,test_scaffolds
CCc1ccc2c(c1)S(=O)(=O)N=C(NC1CCCCC1)N2,test_scaffolds
CCc1ccc2c(c1)S(=O)(=O)N=C(NCCc1ccccc1)N2,test_scaffolds
Cc1cc(C)c2c(c1)NC(NC1CCCCC1)=NS2(=O)=O,test_scaffolds
Cc1cc(C)c2c(c1)NC(NCCc1ccccc1)=NS2(=O)=O,test_scaffolds
Cc1ccc2c(c1)S(=O)(=O)N=C(NC1CCCCC1)N2,test_scaffolds
Cc1ccc2c(c1)S(=O)(=O)N=C(NCCc1ccccc1)N2,test_scaffolds
Cc1ccc2c(c1)S(=O)(=O)N=C(NC1CCCCC1C)N2,test_scaffolds
CN(C)c1ccc2c(c1)S(=O)(=O)N=C(NC1CCCCC1)N2,test_scaffolds
O=S1(=O)N=C(NCCc2ccc(O)cc2)Nc2ccccc21,test_scaffolds
O=S1(=O)N=C(NC2CCCCC2)Nc2ccccc21,test_scaffolds
O=S1(=O)N=C(NCCc2ccccc2)Nc2ccccc21,test_scaffolds
CC1CCCCC1NC1=NS(=O)(=O)c2ccccc2N1,test_scaffolds
O=S1(=O)N=C(NCCc2ccc(F)cc2)Nc2ccccc21,test_scaffolds
O=S1(=O)N=C(NC2CCCCC2)Nc2ccc(Cl)cc21,test_scaffolds
CC1CCCCC1NC1=NS(=O)(=O)c2cc(Cl)ccc2N1,test_scaffolds
Cc1ncc(-c2nc(-c3ccccc3)cs2)c(N)n1,test_scaffolds
COc1cccc(-c2csc(-c3cnc(C)nc3N)n2)c1,test_scaffolds
OC(Cc1ccccc1F)c1ccc2c(c1)COC2,test_scaffolds
OC(Cc1ccc(Br)cc1)c1ccc2c(c1)COC2,test_scaffolds
OC(Cc1ccc(F)cc1)c1ccc2c(c1)COC2,test_scaffolds
OC(Cc1ccccc1Cl)c1ccc2c(c1)COC2,test_scaffolds
O=c1[nH]ncc(N(Cc2ccccc2)Cc2ccccc2)c1Cl,test_scaffolds
Cc1cc(N)cc(-c2nc(C3CCCC3)no2)c1C,test_scaffolds
O=C(Cc1ccsc1)Cc1c(F)cccc1Cl,test_scaffolds
OC(Cc1c(F)cccc1Cl)c1cncnc1,test_scaffolds
O=C(Nc1ccc(C(O)CN2CCOCC2)cc1)C1CC1,test_scaffolds
CC1Cc2ccccc2N1CC(O)c1ccc2c(c1)OCO2,test_scaffolds
CCN(CC(O)c1cccnc1)c1cccc(C)c1,test_scaffolds
CCN(CC(O)c1ccncc1)c1cccc(C)c1,test_scaffolds
OC(CN(Cc1ccccc1)c1ccccc1)c1ccncc1,test_scaffolds
CC1CN(CC(O)c2ccc3c(c2)ncn3C)CC(C)O1,test_scaffolds
Cn1cnc2cc(C(O)CN3CCOCC3)ccc21,test_scaffolds
Cc1nc2cc(C(O)CN3CC(C)OC(C)C3)ccc2n1C,test_scaffolds
Cc1nc2cc(C(O)CN3CCOCC3)ccc2n1C,test_scaffolds
Cc1cc(C)c(NC(=O)Nc2cnn(C(C)(C)C)c2)c(C)c1,test_scaffolds
CSc1cccc(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)Nc1cnn(C(C)(C)C)c1,test_scaffolds
COc1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1OC,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccc(Cl)cc2F)cn1,test_scaffolds
Cc1ccc(F)cc1NC(=O)Nc1cnn(C(C)(C)C)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)Nc1cnn(C(C)(C)C)c1,test_scaffolds
CCOc1ccccc1NC(=O)Nc1cnn(C(C)(C)C)c1,test_scaffolds
CCc1cccc(CC)c1NC(=O)Nc1cnn(C(C)(C)C)c1,test_scaffolds
Cc1ccc(F)c(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)Nc1cnn(C(C)(C)C)c1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccc(OC(F)F)cc2)cn1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccc(C#N)c(Cl)c2)cn1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccc(S(C)(=O)=O)cc2)cn1,test_scaffolds
Cc1cc(F)ccc1NC(=O)Nc1cnn(C(C)(C)C)c1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2cccc(Cl)c2F)cn1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2cc(Cl)ccc2F)cn1,test_scaffolds
CCOc1ccc(OCC)c(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1,test_scaffolds
C=CCN(CCc1ccccc1)C(=O)Nc1ccc(C(=O)NC)cc1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
C=CCN(CCc1ccccc1)C(=O)Nc1cccc(C(=O)NC)c1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccc(CC#N)cc2)cn1,test_scaffolds
CSc1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2cc(F)cc(F)c2)cn1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccccc2S(C)(=O)=O)cn1,test_scaffolds
C#Cc1cccc(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)Nc2cnn(C(C)(C)C)c2)ccc1F,test_scaffolds
Cc1cc(=O)c(O)c(CN(C)C)n1CCCN1CCOCC1,test_scaffolds
Cc1cc(=O)c(O)c(CN2CCOCC2)n1Cc1ccccc1,test_scaffolds
Cc1nc2ccc(NC(=O)Nc3cnn(C(C)(C)C)c3)cc2o1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
CC(C)C(=O)Nc1cccc(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
Cc1cc(=O)c(O)c(CN2CCOCC2)n1CC1CCCO1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
CCN(CCO)Cc1c(O)c(=O)cc(C)n1Cc1ccccn1,test_scaffolds
CCN(CC)Cc1c(O)c(=O)cc(CO)n1Cc1ccccn1,test_scaffolds
Cc1cc(=O)c(O)c(CN(C)CCO)n1Cc1ccccn1,test_scaffolds
CN(CCO)Cc1c(O)c(=O)cc(CO)n1Cc1ccccn1,test_scaffolds
Cc1cc(=O)c(O)c(CN(C)C)n1Cc1ccccn1,test_scaffolds
CN(C)Cc1c(O)c(=O)cc(CO)n1Cc1ccccn1,test_scaffolds
CCCCN(C)Cc1c(O)c(=O)cc(C)n1Cc1ccccn1,test_scaffolds
COCCOc1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
C=CCN(CCc1ccccc1)C(=O)Nc1ccc(F)c(C(N)=O)c1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccccc2SCC(N)=O)cn1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccccc2CC(N)=O)cn1,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
COCc1ccccc1NC(=O)Nc1cnn(C(C)(C)C)c1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2cccc(OC(F)F)c2)cn1,test_scaffolds
CN(C)Cc1cc(=O)c(O)cn1CCCN1CCOCC1,test_scaffolds
CC1CN(Cc2cc(=O)c(O)cn2Cc2ccccc2)CC(C)O1,test_scaffolds
O=c1cc(CN2CCOCC2)n(Cc2ccccc2)cc1O,test_scaffolds
CCNC(=O)c1ccc(C)c(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1,test_scaffolds
CC1CN(Cc2cc(=O)c(O)cn2CC2CCCO2)CC(C)O1,test_scaffolds
O=c1cc(CN2CCOCC2)n(CC2CCCO2)cc1O,test_scaffolds
O=c1cc(CN2CCOCC2)n(Cc2ccc(F)cc2)cc1O,test_scaffolds
Cc1ccc(Cn2cc(O)c(=O)cc2CN2CCOCC2)cc1,test_scaffolds
CCN(CCO)Cc1cc(=O)c(O)cn1Cc1ccccn1,test_scaffolds
CN(CCO)Cc1cc(=O)c(O)cn1Cc1ccccn1,test_scaffolds
CN(C)Cc1cc(=O)c(O)cn1Cc1ccccn1,test_scaffolds
CCCCN(C)Cc1cc(=O)c(O)cn1Cc1ccccn1,test_scaffolds
CC(c1ccccc1)n1cc(O)c(=O)cc1CN1CCOCC1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)Nc2cnn(C(C)(C)C)c2)ccc1C,test_scaffolds
COc1cc(NC(=O)Nc2cnn(C(C)(C)C)c2)ccc1NC(C)=O,test_scaffolds
CNC(=O)c1ccc(OC)c(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1,test_scaffolds
COc1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1F,test_scaffolds
CC(C)Oc1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1,test_scaffolds
O=c1cc(CN2CCOCC2)n(CCC2=CCCCC2)cc1O,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
O=c1cc(CN2CCOCC2)n(Cc2ccccc2F)cc1O,test_scaffolds
COc1ccc(-c2nc3sc(-c4ccco4)nn3c2C#N)cc1,test_scaffolds
COc1cccc(-c2nc3sc(-c4ccco4)nn3c2C#N)c1,test_scaffolds
N#Cc1c(-c2cccs2)nc2sc(C3CCC3)nn12,test_scaffolds
COc1ccccc1-c1nc2sc(-c3ccco3)nn2c1C#N,test_scaffolds
Cc1nn2c(C#N)c(-c3ccc4c(c3)OCO4)nc2s1,test_scaffolds
CCc1nn2c(C#N)c(-c3ccc4c(c3)OCO4)nc2s1,test_scaffolds
CCCc1nn2c(C#N)c(-c3ccc4c(c3)OCO4)nc2s1,test_scaffolds
CC(C)c1nn2c(C#N)c(-c3ccc4c(c3)OCO4)nc2s1,test_scaffolds
N#Cc1c(-c2ccc3c(c2)OCO3)nc2sc(C3CC3)nn12,test_scaffolds
CC(C)Cc1nn2c(C#N)c(-c3ccc4c(c3)OCO4)nc2s1,test_scaffolds
COCc1nn2c(C#N)c(-c3ccc4c(c3)OCO4)nc2s1,test_scaffolds
Cc1nc2sc(-c3ccc4c(c3)OCO4)nn2c1C#N,test_scaffolds
N#Cc1c(-c2cccnc2)nc2sc(C3CC3)nn12,test_scaffolds
N#Cc1c(-c2cccnc2)nc2sc(-c3ccccc3)nn12,test_scaffolds
N#Cc1c(-c2cccnc2)nc2sc(-c3ccccc3F)nn12,test_scaffolds
N#Cc1c(-c2cccnc2)nc2sc(-c3cccc(F)c3)nn12,test_scaffolds
N#Cc1c(-c2cccnc2)nc2sc(-c3ccc(F)cc3)nn12,test_scaffolds
N#Cc1c(-c2cccnc2)nc2sc(Cc3ccccc3)nn12,test_scaffolds
N#Cc1c(-c2ccncc2)nc2sc(C3CCCCC3)nn12,test_scaffolds
N#Cc1c(-c2ccncc2)nc2sc(Cc3cccs3)nn12,test_scaffolds
N#Cc1c(-c2ccco2)nc2sc(C3CCCO3)nn12,test_scaffolds
N#Cc1c(-c2ccccn2)nc2sc(-c3cccnc3)nn12,test_scaffolds
Cc1ccc(-c2nc3sc(-c4ccco4)nn3c2CO)cc1,test_scaffolds
OCc1c(-c2ccc3c(c2)CCCC3)nc2sc(C3CC3)nn12,test_scaffolds
OCc1c(-c2ccc(F)cc2)nc2sc(-c3ccco3)nn12,test_scaffolds
OCc1c(-c2ccc3ccccc3c2)nc2sc(C3CC3)nn12,test_scaffolds
COc1ccc(-c2nc3sc(-c4ccco4)nn3c2CO)cc1,test_scaffolds
COc1cccc(-c2nc3sc(-c4ccco4)nn3c2CO)c1,test_scaffolds
OCc1c(-c2cccs2)nc2sc(C3CCC3)nn12,test_scaffolds
COc1ccccc1-c1nc2sc(-c3ccco3)nn2c1CO,test_scaffolds
Cc1nn2c(CO)c(-c3ccc4c(c3)OCO4)nc2s1,test_scaffolds
CCc1nn2c(CO)c(-c3ccc4c(c3)OCO4)nc2s1,test_scaffolds
CCCc1nn2c(CO)c(-c3ccc4c(c3)OCO4)nc2s1,test_scaffolds
CC(C)c1nn2c(CO)c(-c3ccc4c(c3)OCO4)nc2s1,test_scaffolds
OCc1c(-c2ccc3c(c2)OCO3)nc2sc(C3CC3)nn12,test_scaffolds
COCc1nn2c(CO)c(-c3ccc4c(c3)OCO4)nc2s1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)OC(C)C(=O)NC3CCCC3)c2n1,test_scaffolds
Cc1nc2sc(-c3ccc4c(c3)OCO4)nn2c1CO,test_scaffolds
Cc1nc2sc(CCC3CCCCC3)nn2c1CO,test_scaffolds
CC(C)c1nc2sc(-c3ccc4c(c3)OCO4)nn2c1CO,test_scaffolds
OCc1c(-c2cccnc2)nc2sc(C3CC3)nn12,test_scaffolds
OCc1c(-c2cccnc2)nc2sc(-c3ccccc3)nn12,test_scaffolds
Cc1ccccc1-c1nn2c(CO)c(-c3cccnc3)nc2s1,test_scaffolds
Cc1cccc(-c2nn3c(CO)c(-c4cccnc4)nc3s2)c1,test_scaffolds
Cc1ccc(-c2nn3c(CO)c(-c4cccnc4)nc3s2)cc1,test_scaffolds
OCc1c(-c2cccnc2)nc2sc(-c3ccccc3F)nn12,test_scaffolds
OCc1c(-c2cccnc2)nc2sc(-c3cccc(F)c3)nn12,test_scaffolds
OCc1c(-c2cccnc2)nc2sc(-c3ccc(F)cc3)nn12,test_scaffolds
OCc1c(-c2cccnc2)nc2sc(Cc3ccccc3)nn12,test_scaffolds
OCc1c(-c2ccncc2)nc2sc(C3CCCCC3)nn12,test_scaffolds
OCc1c(-c2ccncc2)nc2sc(Cc3cccs3)nn12,test_scaffolds
OCc1c(-c2ccco2)nc2sc(C3CCCO3)nn12,test_scaffolds
OCc1c(-c2ccccn2)nc2sc(-c3cccnc3)nn12,test_scaffolds
Cc1ccc(-n2nc(C#N)cc2-c2ccc3c(c2)OCCO3)cc1,test_scaffolds
Cc1cccc(-n2nc(C#N)cc2-c2ccc3c(c2)OCCO3)c1,test_scaffolds
N#Cc1cc(-c2cccnc2)n(-c2cccc3cccnc23)n1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccc(OC(F)F)c(F)c2)cn1,test_scaffolds
COCCOc1cccc(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccccc2OCCC(N)=O)cn1,test_scaffolds
CC(C)NC(=O)c1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)c(C)c1,test_scaffolds
CCOc1cccc(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
COc1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1C,test_scaffolds
CCOCc1ccccc1NC(=O)Nc1cnn(C(C)(C)C)c1,test_scaffolds
COC(=O)NCC(=O)OCc1ccc(Cl)c2cccnc12,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1,test_scaffolds
CC(=O)Nc1cc(NC(=O)Nc2cnn(C(C)(C)C)c2)ccc1Cl,test_scaffolds
O=C(NCCNc1ncccn1)N1CC2CC3CC(C2)CC1C3,test_scaffolds
CC(C)OCc1cccc(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
COc1ccc(Cl)c(NC(=O)Nc2cnn(C(C)(C)C)c2)c1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2cccc(F)c2F)cn1,test_scaffolds
Nc1nc(-c2c[nH]c3cc(Br)ccc23)co1,test_scaffolds
COc1cc2c(-c3coc(N)n3)c[nH]c2cc1Cl,test_scaffolds
COc1ccc(OC)c2c(-c3coc(N)n3)c[nH]c12,test_scaffolds
CCOC(=O)Cc1[nH]c2ccccc2c1-c1coc(N)n1,test_scaffolds
CCOC(=O)c1[nH]c2ccccc2c1-c1coc(N)n1,test_scaffolds
COC(=O)c1[nH]c2ccccc2c1-c1coc(N)n1,test_scaffolds
CCOC(=O)c1[nH]c2cc3c(cc2c1-c1coc(N)n1)OCO3,test_scaffolds
COC(=O)c1[nH]c2cc(OC)ccc2c1-c1coc(N)n1,test_scaffolds
CCOC(=O)c1[nH]c2ccc(Cl)cc2c1-c1coc(N)n1,test_scaffolds
CCOC(=O)c1ccc2[nH]c(C)c(-c3coc(N)n3)c2c1,test_scaffolds
COc1cc2c(-c3coc(N)n3)c[nH]c2c(OC)c1OC,test_scaffolds
COC(=O)c1cc2[nH]cc(-c3coc(N)n3)c2cc1C(=O)OC,test_scaffolds
Nc1nc(-c2c[nH]c3cccc(Br)c23)co1,test_scaffolds
Nc1nc(-c2c[nH]c3ccc(Br)cc23)co1,test_scaffolds
Nc1nc(-c2c[nH]c3c(Br)cccc23)co1,test_scaffolds
CCOC(=O)c1[nH]c2ccc(C)cc2c1-c1coc(N)n1,test_scaffolds
COc1cc2[nH]cc(-c3coc(N)n3)c2cc1OC,test_scaffolds
Cc1[nH]c2ccc(Br)cc2c1-c1coc(N)n1,test_scaffolds
Nc1nc(-c2c(-c3cccnc3)[nH]c3ccccc23)co1,test_scaffolds
CCOC(=O)c1[nH]c2ccc(OC)cc2c1-c1coc(N)n1,test_scaffolds
Nc1nc(-c2c[nH]c3cc(Cl)cc(Cl)c23)co1,test_scaffolds
Nc1nc(-c2c[nH]c3c(Cl)ccc(Cl)c23)co1,test_scaffolds
Nc1nc(-c2c[nH]c3c(Cl)cc(Cl)cc23)co1,test_scaffolds
CCOC(=O)c1[nH]c2c(C)cc(Cl)cc2c1-c1coc(N)n1,test_scaffolds
COC(=O)c1[nH]c2c(C)cccc2c1-c1coc(N)n1,test_scaffolds
CN(C)C(=O)c1[nH]c2ccccc2c1-c1coc(N)n1,test_scaffolds
CCOC(=O)c1cccc2[nH]cc(-c3coc(N)n3)c12,test_scaffolds
Nc1nc(-c2c(CO)[nH]c3cccc(Cl)c23)co1,test_scaffolds
Nc1nc(-c2c(CO)[nH]c3ccc(Cl)cc23)co1,test_scaffolds
Nc1nc(-c2c(CO)[nH]c3cc(Cl)ccc23)co1,test_scaffolds
Nc1nc(-c2c(CO)[nH]c3c(Cl)cccc23)co1,test_scaffolds
Nc1nc(-c2c(CO)[nH]c3ccc(Br)cc23)co1,test_scaffolds
Nc1nc(-c2c(CO)[nH]c3c(Br)cccc23)co1,test_scaffolds
Cc1cc(Cl)c2[nH]c(CO)c(-c3coc(N)n3)c2c1,test_scaffolds
Cc1cc(Cl)cc2c(-c3coc(N)n3)c(CO)[nH]c12,test_scaffolds
Cc1cc(Br)c2[nH]c(CO)c(-c3coc(N)n3)c2c1,test_scaffolds
COc1cc(OC)c2c(-c3coc(N)n3)c[nH]c2c1,test_scaffolds
CCOC(=O)c1[nH]c2ccc(OCC)cc2c1-c1coc(N)n1,test_scaffolds
CCOC(=O)c1ccc2[nH]cc(-c3coc(N)n3)c2c1,test_scaffolds
COC(=O)c1cccc2c(-c3coc(N)n3)c[nH]c12,test_scaffolds
COc1ccc2[nH]cc(-c3coc(N)n3)c2c1Cl,test_scaffolds
COC(=O)Cc1[nH]c2ccc(OC)cc2c1-c1coc(N)n1,test_scaffolds
CNC(=O)c1[nH]c2ccccc2c1-c1coc(N)n1,test_scaffolds
OCc1nnn(-c2nccs2)c1-c1ccccc1,test_scaffolds
N#Cc1nnn(-c2nccs2)c1-c1ccccc1,test_scaffolds
Cc1ccccc1-c1c(CO)nnn1-c1nccs1,test_scaffolds
Cc1ccccc1-c1c(C#N)nnn1-c1nccs1,test_scaffolds
Cc1cccc(-c2c(CO)nnn2-c2nccs2)c1,test_scaffolds
Cc1cccc(-c2c(C#N)nnn2-c2nccs2)c1,test_scaffolds
Cc1ccc(-c2c(CO)nnn2-c2nccs2)cc1,test_scaffolds
Cc1ccc(-c2c(C#N)nnn2-c2nccs2)cc1,test_scaffolds
OCc1nnn(-c2nccs2)c1-c1ccccc1F,test_scaffolds
N#Cc1nnn(-c2nccs2)c1-c1ccccc1F,test_scaffolds
OCc1nnn(-c2nccs2)c1-c1cccc(F)c1,test_scaffolds
N#Cc1nnn(-c2nccs2)c1-c1cccc(F)c1,test_scaffolds
OCc1nnn(-c2nccs2)c1-c1ccc(F)cc1,test_scaffolds
N#Cc1nnn(-c2nccs2)c1-c1ccc(F)cc1,test_scaffolds
COc1ccccc1-c1c(CO)nnn1-c1nccs1,test_scaffolds
COc1ccccc1-c1c(C#N)nnn1-c1nccs1,test_scaffolds
COc1cccc(-c2c(CO)nnn2-c2nccs2)c1,test_scaffolds
COc1cccc(-c2c(C#N)nnn2-c2nccs2)c1,test_scaffolds
COc1ccc(-c2c(CO)nnn2-c2nccs2)cc1,test_scaffolds
COc1ccc(-c2c(C#N)nnn2-c2nccs2)cc1,test_scaffolds
COc1cc(OC)cc(-c2c(CO)nnn2-c2nccs2)c1,test_scaffolds
COc1cc(OC)cc(-c2c(C#N)nnn2-c2nccs2)c1,test_scaffolds
Cc1ccc(-c2c(CO)nnn2-c2nccs2)cc1C,test_scaffolds
Cc1ccc(-c2c(C#N)nnn2-c2nccs2)cc1C,test_scaffolds
COc1ccc(-c2c(CO)nnn2-c2nccs2)cc1OC,test_scaffolds
COc1ccc(-c2c(C#N)nnn2-c2nccs2)cc1OC,test_scaffolds
OCc1nnn(-c2nccs2)c1-c1ccccc1Cl,test_scaffolds
N#Cc1nnn(-c2nccs2)c1-c1ccccc1Cl,test_scaffolds
OCc1nnn(-c2nccs2)c1-c1cccc(Cl)c1,test_scaffolds
N#Cc1nnn(-c2nccs2)c1-c1cccc(Cl)c1,test_scaffolds
OCc1nnn(-c2nccs2)c1-c1ccc(Cl)cc1,test_scaffolds
N#Cc1nnn(-c2nccs2)c1-c1ccc(Cl)cc1,test_scaffolds
OCc1nnn(-c2nccs2)c1-c1ccc(F)c(F)c1,test_scaffolds
N#Cc1nnn(-c2nccs2)c1-c1ccc(F)c(F)c1,test_scaffolds
OCc1nnn(-c2nccs2)c1-c1ccc(F)c(F)c1F,test_scaffolds
N#Cc1nnn(-c2nccs2)c1-c1ccc(F)c(F)c1F,test_scaffolds
CC(=O)c1nnn(-c2nccs2)c1-c1ccccc1,test_scaffolds
Nc1c(C(=O)OC2CCCCC2)nnn1-c1nccs1,test_scaffolds
Cc1csc(-n2nnc(CO)c2-c2ccccc2)n1,test_scaffolds
Cc1csc(-n2nnc(C#N)c2-c2ccccc2)n1,test_scaffolds
Cc1csc(-n2nnc(CO)c2-c2ccccc2C)n1,test_scaffolds
Cc1csc(-n2nnc(C#N)c2-c2ccccc2C)n1,test_scaffolds
Cc1cccc(-c2c(CO)nnn2-c2nc(C)cs2)c1,test_scaffolds
Cc1cccc(-c2c(C#N)nnn2-c2nc(C)cs2)c1,test_scaffolds
Cc1ccc(-c2c(CO)nnn2-c2nc(C)cs2)cc1,test_scaffolds
Cc1ccc(-c2c(C#N)nnn2-c2nc(C)cs2)cc1,test_scaffolds
Cc1csc(-n2nnc(CO)c2-c2ccccc2F)n1,test_scaffolds
Cc1csc(-n2nnc(C#N)c2-c2ccccc2F)n1,test_scaffolds
Cc1csc(-n2nnc(CO)c2-c2cccc(F)c2)n1,test_scaffolds
Cc1csc(-n2nnc(C#N)c2-c2cccc(F)c2)n1,test_scaffolds
Cc1csc(-n2nnc(CO)c2-c2ccc(F)cc2)n1,test_scaffolds
Cc1csc(-n2nnc(C#N)c2-c2ccc(F)cc2)n1,test_scaffolds
COc1ccccc1-c1c(CO)nnn1-c1nc(C)cs1,test_scaffolds
COc1ccccc1-c1c(C#N)nnn1-c1nc(C)cs1,test_scaffolds
COc1cccc(-c2c(CO)nnn2-c2nc(C)cs2)c1,test_scaffolds
COc1cccc(-c2c(C#N)nnn2-c2nc(C)cs2)c1,test_scaffolds
COc1ccc(-c2c(CO)nnn2-c2nc(C)cs2)cc1,test_scaffolds
COc1ccc(-c2c(C#N)nnn2-c2nc(C)cs2)cc1,test_scaffolds
Cc1csc(-n2nnc(CO)c2-c2ccc(C)c(C)c2)n1,test_scaffolds
Cc1csc(-n2nnc(C#N)c2-c2ccc(C)c(C)c2)n1,test_scaffolds
Cc1csc(-n2nnc(CO)c2-c2ccccc2Cl)n1,test_scaffolds
Cc1csc(-n2nnc(C#N)c2-c2ccccc2Cl)n1,test_scaffolds
Cc1csc(-n2nnc(CO)c2-c2cccc(Cl)c2)n1,test_scaffolds
Cc1csc(-n2nnc(C#N)c2-c2cccc(Cl)c2)n1,test_scaffolds
Cc1csc(-n2nnc(CO)c2-c2ccc(Cl)cc2)n1,test_scaffolds
Cc1csc(-n2nnc(C#N)c2-c2ccc(Cl)cc2)n1,test_scaffolds
Cc1csc(-n2nnc(CO)c2-c2ccc(F)c(F)c2)n1,test_scaffolds
Cc1csc(-n2nnc(C#N)c2-c2ccc(F)c(F)c2)n1,test_scaffolds
CC(=O)c1nnn(-c2nc(C)cs2)c1-c1ccccc1,test_scaffolds
Cc1csc(-n2nnc(C(=O)OC3CCCCC3)c2N)n1,test_scaffolds
Cc1csc(-n2nncc2-c2cccc(N)c2)n1,test_scaffolds
Cc1csc(-n2nncc2-c2ccc(N)cc2)n1,test_scaffolds
Cc1nnc(-n2nnc(CO)c2C=Cc2ccc(F)cc2)s1,test_scaffolds
Cc1nnc(-n2nnc(C#N)c2C=Cc2ccc(F)cc2)s1,test_scaffolds
Cc1nnc(-n2nnc(CO)c2C=Cc2ccccc2)s1,test_scaffolds
Cc1nnc(-n2nnc(C#N)c2C=Cc2ccccc2)s1,test_scaffolds
Cc1ccc(C=Cc2c(CO)nnn2-c2nnc(C)s2)cc1,test_scaffolds
Cc1ccc(C=Cc2c(C#N)nnn2-c2nnc(C)s2)cc1,test_scaffolds
CCOC(=O)c1c(-n2nnc(C(C)=O)c2C)sc(C)c1C,test_scaffolds
CCOC(=O)c1c(-n2nnc(C(N)=O)c2C)sc(C)c1C,test_scaffolds
OCc1nnn(-c2nc3c(s2)CCCC3)c1C1CCCO1,test_scaffolds
N#Cc1nnn(-c2nc3c(s2)CCCC3)c1C1CCCO1,test_scaffolds
OCc1nnn(-c2nc3c(s2)CCCC3)c1-c1ccco1,test_scaffolds
N#Cc1nnn(-c2nc3c(s2)CCCC3)c1-c1ccco1,test_scaffolds
Cc1nc(-n2nnc(CO)c2-c2ccccc2)sc1C,test_scaffolds
Cc1nc(-n2nnc(C#N)c2-c2ccccc2)sc1C,test_scaffolds
Cc1ccccc1-c1c(CO)nnn1-c1nc(C)c(C)s1,test_scaffolds
Cc1ccccc1-c1c(C#N)nnn1-c1nc(C)c(C)s1,test_scaffolds
Cc1cccc(-c2c(CO)nnn2-c2nc(C)c(C)s2)c1,test_scaffolds
Cc1cccc(-c2c(C#N)nnn2-c2nc(C)c(C)s2)c1,test_scaffolds
Cc1ccc(-c2c(CO)nnn2-c2nc(C)c(C)s2)cc1,test_scaffolds
Cc1ccc(-c2c(C#N)nnn2-c2nc(C)c(C)s2)cc1,test_scaffolds
Cc1nc(-n2nnc(CO)c2-c2ccccc2F)sc1C,test_scaffolds
Cc1nc(-n2nnc(C#N)c2-c2ccccc2F)sc1C,test_scaffolds
Cc1nc(-n2nnc(CO)c2-c2cccc(F)c2)sc1C,test_scaffolds
Cc1nc(-n2nnc(C#N)c2-c2cccc(F)c2)sc1C,test_scaffolds
Cc1nc(-n2nnc(CO)c2-c2ccc(F)cc2)sc1C,test_scaffolds
Cc1nc(-n2nnc(C#N)c2-c2ccc(F)cc2)sc1C,test_scaffolds
COc1ccccc1-c1c(CO)nnn1-c1nc(C)c(C)s1,test_scaffolds
COc1ccccc1-c1c(C#N)nnn1-c1nc(C)c(C)s1,test_scaffolds
COc1cccc(-c2c(CO)nnn2-c2nc(C)c(C)s2)c1,test_scaffolds
COc1cccc(-c2c(C#N)nnn2-c2nc(C)c(C)s2)c1,test_scaffolds
COc1ccc(-c2c(CO)nnn2-c2nc(C)c(C)s2)cc1,test_scaffolds
COc1ccc(-c2c(C#N)nnn2-c2nc(C)c(C)s2)cc1,test_scaffolds
Cc1ccc(-c2c(CO)nnn2-c2nc(C)c(C)s2)cc1C,test_scaffolds
Cc1nc(-n2nnc(C#N)c2-c2ccccc2Cl)sc1C,test_scaffolds
Cc1nc(-n2nnc(C#N)c2-c2cccc(Cl)c2)sc1C,test_scaffolds
Cc1nc(-n2nnc(C#N)c2-c2ccc(Cl)cc2)sc1C,test_scaffolds
Cc1nc(-n2nnc(C#N)c2-c2ccc(F)c(F)c2)sc1C,test_scaffolds
CC(=O)c1nnn(-c2nc(C)c(C)s2)c1-c1ccccc1,test_scaffolds
Cc1nc(-n2nncc2-c2cccc(N)c2)sc1C,test_scaffolds
Cc1nc(-n2nncc2-c2ccc(N)cc2)sc1C,test_scaffolds
CCOC(=O)c1cc(CC)sc1-n1nnc(C(C)=O)c1C,test_scaffolds
CCOC(=O)c1cc(CC)sc1-n1nnc(C(N)=O)c1C,test_scaffolds
CC(=O)c1nnn(-c2scc(C(C)(C)C)c2C#N)c1C,test_scaffolds
COC(=O)c1nnn(-c2scc(C(C)(C)C)c2C#N)c1N,test_scaffolds
CCOC(=O)c1nnn(-c2scc(C(C)(C)C)c2C#N)c1N,test_scaffolds
Cc1c(C(N)=O)nnn1-c1scc(C(C)(C)C)c1C#N,test_scaffolds
Nc1cccc(-n2nncc2-c2ccc3c(c2)CCCC3)c1,test_scaffolds
N#Cc1ccccc1Cn1nncc1-c1cccs1,test_scaffolds
N#Cc1cccc(Cn2nncc2-c2cccs2)c1,test_scaffolds
N#Cc1ccc(Cn2nncc2-c2cccs2)cc1,test_scaffolds
N#Cc1ccccc1Cn1nncc1-c1ccc2c(c1)CCC2,test_scaffolds
N#Cc1cccc(Cn2nncc2-c2ccc3c(c2)CCC3)c1,test_scaffolds
N#Cc1ccc(Cn2nncc2-c2ccc3c(c2)CCC3)cc1,test_scaffolds
Nc1cncc(S(=O)(=O)NCc2ccco2)c1,test_scaffolds
CCOC(=O)N1CCC(NS(=O)(=O)c2cncc(N)c2)CC1,test_scaffolds
CCNc1cncc(S(=O)(=O)NCc2ccco2)c1,test_scaffolds
Nc1cncc(S(=O)(=O)N2CCc3ccccc3C2)c1,test_scaffolds
CCNc1cncc(S(=O)(=O)N2CCc3ccccc3C2)c1,test_scaffolds
CNC(C#N)CCOc1cccc2ccc(C)nc12,test_scaffolds
N#CC(CCSc1nccc(=O)[nH]1)NC1CC1,test_scaffolds
CNC(C#N)CCSc1nnnn1C1CCCC1,test_scaffolds
Cc1cc(=O)[nH]c(SCCC(C#N)NC2CC2)n1,test_scaffolds
CCCNC(C#N)CCSc1nc2ccccc2o1,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)N2CCCC2c2cccs2)cc1,test_scaffolds
COc1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)c(Cl)c1,test_scaffolds
CC1CN(C(C(=O)Nc2cccc(N)c2)C(C)C)CC(C)O1,test_scaffolds
CC(=O)N1CCN(C(C(=O)Nc2cccc(N)c2)C(C)C)CC1,test_scaffolds
CC(C)C(C(=O)Nc1cccc(N)c1)N1CCOCC1,test_scaffolds
CCC(C(=O)Nc1cccc(N)c1)N1CC(C)OC(C)C1,test_scaffolds
CCC(C(=O)Nc1cccc(N)c1)N1CCN(C(C)=O)CC1,test_scaffolds
CCC(C(=O)Nc1cccc(N)c1)N1CCOCC1,test_scaffolds
CCOC(=O)N1CCN(C(C)C(=O)Nc2cccc(N)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2cccc(N)c2)CC1,test_scaffolds
COc1cc(N)ccc1NC(=O)C(C)N1CC(C)OC(C)C1,test_scaffolds
COc1cc(N)ccc1NC(=O)C(C)N1CCN(C(C)=O)CC1,test_scaffolds
COc1ccc(NC(=O)NCC2CCCO2)c(Cl)c1,test_scaffolds
CCC(C(=O)Nc1ccc(N)cc1OC)N1CC(C)OC(C)C1,test_scaffolds
CCC(C(=O)Nc1ccc(N)cc1OC)N1CCOCC1,test_scaffolds
COc1cc(N)ccc1NC(=O)C(C(C)C)N1CCOCC1,test_scaffolds
COc1ccc(NC(=O)N(C)Cc2c(C)noc2C)c(Cl)c1,test_scaffolds
CC(C)C(C(=O)Nc1ccc(N)cc1Cl)N1CCOCC1,test_scaffolds
CCC(C(=O)Nc1ccc(N)cc1Cl)N1CCOCC1,test_scaffolds
COc1ccc(NC(=O)NC(C)C2CCCO2)c(Cl)c1,test_scaffolds
CCC(C(=O)Nc1ccc(Cl)c(N)c1)N1CCOCC1,test_scaffolds
CC(C)C(C(=O)Nc1ccc(Cl)c(N)c1)N1CCOCC1,test_scaffolds
Cc1ccc(NC(=O)C(C(C)C)N2CC(C)OC(C)C2)cc1N,test_scaffolds
Cc1ccc(NC(=O)C(C(C)C)N2CCOCC2)cc1N,test_scaffolds
COc1ccc(NC(=O)NCC(O)c2ccc(F)cc2)c(Cl)c1,test_scaffolds
CCC(C(=O)Nc1ccc(C)c(N)c1)N1CC(C)OC(C)C1,test_scaffolds
CCC(C(=O)Nc1ccc(C)c(N)c1)N1CCN(C(C)=O)CC1,test_scaffolds
CCC(C(=O)Nc1ccc(C)c(N)c1)N1CCOCC1,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CC(C)OC(C)C2)cc1N,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)Nc2ccc(C)c(N)c2)CC1,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCOCC2)cc1N,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccc(C)c(N)c2)CC1,test_scaffolds
CCc1ccc(NC(=O)C(C)N2CC(C)OC(C)C2)cc1N,test_scaffolds
CCc1ccc(NC(=O)C(C)N2CCN(C(C)=O)CC2)cc1N,test_scaffolds
CCc1ccc(NC(=O)C(C)N2CCOCC2)cc1N,test_scaffolds
CCc1ccc(NC(=O)C(CC)N2CC(C)OC(C)C2)cc1N,test_scaffolds
CCc1ccc(NC(=O)C(CC)N2CCOCC2)cc1N,test_scaffolds
CCc1ccc(NC(=O)C(C(C)C)N2CCOCC2)cc1N,test_scaffolds
COc1ccc(NC(=O)C(C(C)C)N2CCOCC2)cc1N,test_scaffolds
COCC(C)NC(=O)N1CCC(c2cc3ccccc3[nH]2)CC1,test_scaffolds
N#CCOC(=O)c1cccnc1SC1CCCC1,test_scaffolds
COc1ccc(Cn2nnnc2-c2ccc(C)c(N)c2)cc1,test_scaffolds
COc1ccccc1Cn1nnnc1-c1ccc(C)c(N)c1,test_scaffolds
COc1ccc(Cn2nnnc2-c2ccc(OC)c(N)c2)cc1,test_scaffolds
COc1ccc(-c2nnnn2Cc2ccc(F)cc2)cc1N,test_scaffolds
COc1ccc(-c2nnnn2Cc2ccc(C)cc2)cc1N,test_scaffolds
COc1ccc(-c2nnnn2Cc2ccccc2OC)cc1N,test_scaffolds
COc1ccc(-c2nnnn2C(C)c2ccccc2)cc1N,test_scaffolds
COc1ccc(-c2nnnn2Cc2ccc(Cl)cc2)cc1N,test_scaffolds
COc1ccc(-c2nnnn2Cc2ccccc2F)cc1N,test_scaffolds
N#Cc1cccnc1NCCNC(=O)N1CC2CC3CC(C2)CC1C3,test_scaffolds
CC(O)(CNC(=O)C1(c2ccccc2F)CC1)c1ccc(F)cc1,test_scaffolds
O=C(CCc1ccccc1F)NCc1nc(-c2cccs2)no1,test_scaffolds
O=C(CCc1cccc(F)c1)NCc1nc(-c2cccs2)no1,test_scaffolds
CC1CN(C(=O)CCC(=O)N2CCOCC2)CC(c2ccccc2)O1,test_scaffolds
Cc1noc(C)c1CNC(=O)c1ccccc1N(C)C(=O)C1CC1,test_scaffolds
Cc1noc(C)c1CNC(=O)CCC(=O)c1ccc2c(c1)CCCC2,test_scaffolds
CNc1nc2cc(Cl)cc(C(F)(F)F)c2o1,test_scaffolds
COCCc1nc2cc(C(C)=O)cc(Cl)c2o1,test_scaffolds
CC(=O)c1cc(Br)cc2nc(C)oc12,test_scaffolds
COCCc1nc2c(C)c(Cl)c(C)c(N)c2o1,test_scaffolds
CC(=O)c1cc(Br)c2oc(N)nc2c1,test_scaffolds
CC(=O)c1cc(Br)cc2nc(N)oc12,test_scaffolds
CCCc1nc2cc(Br)cc(N)c2o1,test_scaffolds
CC(C)c1nc2cc(N)cc(Br)c2o1,test_scaffolds
CCCc1nc2cc(N)cc(Br)c2o1,test_scaffolds
CCc1cc(Br)c2oc(NC)nc2c1,test_scaffolds
CCCc1cc(Br)c2oc(N)nc2c1,test_scaffolds
CNc1nc2c(C)c(Br)cc(C)c2o1,test_scaffolds
CNc1nc2cc(Br)c(C)c(C)c2o1,test_scaffolds
CNc1nc2c(C)c(Br)c(C)cc2o1,test_scaffolds
Cc1c(Br)c(C)c2oc(N)nc2c1C,test_scaffolds
CCc1cc(Br)cc2nc(NC)oc12,test_scaffolds
CC(C)c1cc(Br)cc2nc(N)oc12,test_scaffolds
CNc1nc2c(C)cc(C)c(Br)c2o1,test_scaffolds
COCCc1nc2cc(Br)ccc2o1,test_scaffolds
COCCc1nc2ccc(Br)cc2o1,test_scaffolds
COCCc1nc2cccc(Br)c2o1,test_scaffolds
COCCc1nc2cc(C(F)(F)F)cc(N)c2o1,test_scaffolds
COCCc1nc2c(Cl)cc(N)c(Cl)c2o1,test_scaffolds
COCCc1nc2cc(N)c(Cl)c(Cl)c2o1,test_scaffolds
COCCc1nc2c(Cl)c(N)c(Cl)cc2o1,test_scaffolds
COCCc1nc2c(Cl)cc(Cl)c(N)c2o1,test_scaffolds
CNc1nc2cc(Cl)cc(Br)c2o1,test_scaffolds
Cc1c(Br)cc(Cl)c2oc(N)nc12,test_scaffolds
CNc1nc2cc(Br)cc(Cl)c2o1,test_scaffolds
FC(F)(F)c1cc(Br)c2ocnc2c1,test_scaffolds
CCc1nc2cc(C(C)=O)cc(Br)c2o1,test_scaffolds
CCc1nc2cc(Br)cc(C(C)=O)c2o1,test_scaffolds
CNc1nc2cc(C(C)=O)cc(Br)c2o1,test_scaffolds
CNc1nc2cc(Br)cc(C(C)=O)c2o1,test_scaffolds
CC(C)Cc1nc2cc(N)cc(Br)c2o1,test_scaffolds
CC(C)Cc1cc(Br)c2oc(N)nc2c1,test_scaffolds
CNc1nc2cc(Br)cc(C(C)C)c2o1,test_scaffolds
COCCc1nc2cc(C)c(Br)cc2o1,test_scaffolds
COCCc1nc2cc(C)cc(Br)c2o1,test_scaffolds
COCCc1nc2cc(Br)cc(C)c2o1,test_scaffolds
COCCc1nc2cc(Br)cc(N)c2o1,test_scaffolds
COCCc1nc2cc(N)cc(Br)c2o1,test_scaffolds
COCCc1nc2cc(F)cc(Br)c2o1,test_scaffolds
COCCc1nc2cc(Br)cc(F)c2o1,test_scaffolds
COC(=O)C(N)CCOc1cccc2cccnc12,test_scaffolds
Cc1ccccc1OCC1CCCN(C(=O)c2cccnc2)C1,test_scaffolds
Cc1cccc(OCC2CCCN(C(=O)c3cccnc3)C2)c1,test_scaffolds
Cc1cccc(OCC2CCCN(C(=O)c3ccncc3)C2)c1,test_scaffolds
CNc1nc2c(C)c(Br)cc(Cl)c2o1,test_scaffolds
Nc1nc2cc(C(F)(F)F)cc(Br)c2o1,test_scaffolds
Nc1cc(Br)c2oc(C3CCCC3)nc2c1,test_scaffolds
Nc1nc2c(Cl)cc(Br)c(Cl)c2o1,test_scaffolds
Nc1nc2cc(Br)c(Cl)c(Cl)c2o1,test_scaffolds
Nc1nc2c(Cl)c(Br)c(Cl)cc2o1,test_scaffolds
Nc1nc2c(Cl)cc(Cl)c(Br)c2o1,test_scaffolds
CNc1nc2cc(C(F)(F)F)cc(Br)c2o1,test_scaffolds
COCCc1nc2cc(C(C)=O)cc(Br)c2o1,test_scaffolds
COCCc1nc2cc(Br)cc(C(C)=O)c2o1,test_scaffolds
O=C(CCc1ccccc1)N1CCOc2ccc(F)cc21,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N1CCOc2ccc(F)cc21,test_scaffolds
O=C(N1CCOCC1)N1CCOc2ccc(F)cc21,test_scaffolds
COc1ccc(CCC(=O)N2CCOc3ccc(F)cc32)cc1,test_scaffolds
Cc1noc(-c2ccc(NC(=O)C3CCCCC3)cc2)n1,test_scaffolds
Cc1noc(-c2ccc(NC(=O)COc3ccccc3)cc2)n1,test_scaffolds
Cc1noc(-c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)n1,test_scaffolds
CCCOc1cccc(NC(=O)N(CC)CC2CCCO2)c1,test_scaffolds
NC(=O)c1cc(-c2csc(Nc3cccnc3)n2)ccc1O,test_scaffolds
CCC(NC(=O)CCc1ccccn1)c1ccc(Br)cc1,test_scaffolds
O=c1[nH]nc2c(S(=O)(=O)N3CCCCC3)cccn12,test_scaffolds
CNC(CCSc1nc2ccccc2o1)C(=O)OC,test_scaffolds
COC(=O)C(N)CCSc1nc2ccccc2o1,test_scaffolds
O=C(Nc1ccccc1)N1CCOC(Cc2ccccc2)C1,test_scaffolds
COc1ccccc1-n1nc(-c2ccco2)cc1N,test_scaffolds
O=C1NCCN(C(=O)CCCOc2ccccc2)C1c1ccccc1,test_scaffolds
O=C1NCCN(C(=O)NC2CCCCC2)C1c1ccccc1,test_scaffolds
O=C1NCCN(C(=O)c2ccc3c(c2)OCO3)C1c1ccccc1,test_scaffolds
N#CC(C(=O)C1CCCC1)c1ccc(F)cc1Cl,test_scaffolds
Cc1cc(NC(=O)CN2CCN(C(=O)c3cccs3)CC2)no1,test_scaffolds
Cn1cccc1C(=O)COc1cccc(F)c1F,test_scaffolds
O=C(NC1CCCCC1)c1csc(-c2ccncc2)n1,test_scaffolds
CC1CCN(C(=O)C2CCOc3ccccc32)CC1,test_scaffolds
O=C(c1csc(-c2ccncc2)n1)N1CCOCC1,test_scaffolds
N#CCCc1ccc2cccc(C(F)(F)F)c2n1,test_scaffolds
N#CCCc1ccc2ccc(C(F)(F)F)cc2n1,test_scaffolds
N#CCCc1ccc2cc(C(F)(F)F)ccc2n1,test_scaffolds
CC(C#N)Cc1ccc2cc(F)c(F)c(F)c2n1,test_scaffolds
NC(=O)c1ccc2cc(Br)ccc2n1,test_scaffolds
NC(=O)c1ccc2ccc(Br)cc2n1,test_scaffolds
N#CCCc1ccc2cc(Cl)c(Cl)cc2n1,test_scaffolds
N#CCCc1ccc2cc(Cl)cc(Cl)c2n1,test_scaffolds
N#CCCc1ccc2c(Cl)ccc(Cl)c2n1,test_scaffolds
N#CCCc1ccc2c(Cl)cc(Cl)cc2n1,test_scaffolds
N#CCCc1ccc2ccc(Cl)c(Cl)c2n1,test_scaffolds
COC(=O)CCc1ccc2cc(F)c(F)cc2n1,test_scaffolds
COC(=O)CCc1ccc2c(F)ccc(F)c2n1,test_scaffolds
COC(=O)CCc1ccc2cc(F)cc(F)c2n1,test_scaffolds
N#CCCc1ccc2cc(N3CCCC3)ccc2n1,test_scaffolds
COC(=O)c1ccc2cc(OC)c(Cl)cc2n1,test_scaffolds
COC(=O)c1ccc2c(Cl)ccc(OC)c2n1,test_scaffolds
O=C1CCCCC1c1ccccc1Br,test_scaffolds
Cc1nc2c(C(C)C)cccc2c(N(C)C)c1C#N,test_scaffolds
COC(=O)Cc1ccc2cc(F)c(Cl)cc2n1,test_scaffolds
CC(C#N)Cc1ccc2cccc(OC(C)C)c2n1,test_scaffolds
CC(C#N)Cc1ccc2cc(OC(C)C)ccc2n1,test_scaffolds
Cc1c(C#N)nc2ccc(N(C)C)cc2c1N(C)C,test_scaffolds
Cc1c(C#N)nc2c(N(C)C)cccc2c1N(C)C,test_scaffolds
Cc1nc2ccc(N(C)C)cc2c(N(C)C)c1C#N,test_scaffolds
Cc1nc2c(N(C)C)cccc2c(N(C)C)c1C#N,test_scaffolds
COC(=O)c1ccc2cccc(C(F)(F)F)c2n1,test_scaffolds
COC(=O)c1ccc2ccc(C(F)(F)F)cc2n1,test_scaffolds
COC(=O)c1ccc2cc(C(F)(F)F)ccc2n1,test_scaffolds
COC(=O)Cc1ccc2cc(F)c(F)c(F)c2n1,test_scaffolds
CN(CCc1ccncc1)c1cccc(F)c1C#N,test_scaffolds
CC(C)Oc1cccc2c(N(C)C)cc(C#N)nc12,test_scaffolds
CC(C)Oc1ccc2nc(C#N)cc(N(C)C)c2c1,test_scaffolds
CC(C)Oc1cccc2c(N(C)C)c(C#N)cnc12,test_scaffolds
CC(C)Oc1ccc2ncc(C#N)c(N(C)C)c2c1,test_scaffolds
COC(=O)c1ccc2cc(Cl)c(Cl)cc2n1,test_scaffolds
COC(=O)c1ccc2c(Cl)ccc(Cl)c2n1,test_scaffolds
COC(=O)c1ccc2c(Cl)cc(Cl)cc2n1,test_scaffolds
COC(=O)c1ccc2ccc(Cl)c(Cl)c2n1,test_scaffolds
COC(=O)c1ccc2cc(N3CCCC3)ccc2n1,test_scaffolds
COc1ccc(OC)c2nc(CC(C)C#N)ccc12,test_scaffolds
COc1cc(OC)c2nc(CC(C)C#N)ccc2c1,test_scaffolds
COc1cc2ccc(CC(C)C#N)nc2cc1OC,test_scaffolds
N#Cc1ccc2cc(Cl)cc(C(F)(F)F)c2n1,test_scaffolds
N#Cc1c(F)cccc1OCCOc1ccccc1,test_scaffolds
COc1ccc(OC)c2c(N(C)C)cc(C#N)nc12,test_scaffolds
COc1cc(OC)c2nc(C#N)cc(N(C)C)c2c1,test_scaffolds
COc1cc2nc(C#N)cc(N(C)C)c2cc1OC,test_scaffolds
COc1ccc(OC)c2c(N(C)C)c(C#N)cnc12,test_scaffolds
COc1cc(OC)c2ncc(C#N)c(N(C)C)c2c1,test_scaffolds
COC(=O)CCc1ccc2cc(N(C)C)ccc2n1,test_scaffolds
COC(=O)Cc1ccc2cc(OC(C)C)ccc2n1,test_scaffolds
COC(=O)C(C)Cc1ccc2cccc(OC)c2n1,test_scaffolds
COC(=O)C(C)Cc1ccc2ccc(OC)cc2n1,test_scaffolds
COC(=O)C(C)Cc1ccc2cc(OC)ccc2n1,test_scaffolds
CN1C(=O)OCC1C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
COc1ccc(C(OC(=O)c2cscn2)C(C)n2cccn2)cc1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2ccc(F)cc2C)[nH]1,test_scaffolds
COC(=O)c1cccc(S(=O)(=O)N=c2[nH]c(C)cs2)c1,test_scaffolds
O=C(c1cn[nH]n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,test_scaffolds
COc1ncccc1NC(=O)NCc1cc2cc(F)ccc2s1,test_scaffolds
O=C(NCc1ccccc1-n1cccn1)Nc1ccncc1,test_scaffolds
CC(C)(C)OC(=O)NCCNC(=O)Nc1cccc2cccnc12,test_scaffolds
Fc1ccc(C(F)(F)F)cc1NCc1ccco1,test_scaffolds
Cc1nc2c(C)cc(Cl)cc2c(N(C)C)c1C#N,test_scaffolds
Cc1nc2c(C)c(Cl)ccc2c(N(C)C)c1C#N,test_scaffolds
Cc1nc2c(C)ccc(Cl)c2c(N(C)C)c1C#N,test_scaffolds
Cc1ccc(C(C)C)c2c1C(=CC(=O)O)CCCO2,test_scaffolds
Cc1cc(C(=O)C2CCCO2)cc2c1OCCCC2,test_scaffolds
COc1cc2ccc(CC(C)C#N)nc2cc1Cl,test_scaffolds
N#CCCc1ccc2cc(Br)ccc2n1,test_scaffolds
N#CCCc1ccc2cccc(Br)c2n1,test_scaffolds
N#CCCc1ccc2ccc(Br)cc2n1,test_scaffolds
COC(=O)Cc1ccc2c(OC)ccc(OC)c2n1,test_scaffolds
COC(=O)Cc1ccc2cc(OC)cc(OC)c2n1,test_scaffolds
COC(=O)Cc1ccc2cc(OC)c(OC)cc2n1,test_scaffolds
OCc1ccc2cc(Cl)cc(C(F)(F)F)c2n1,test_scaffolds
COc1ccc(Cl)c2c(N(C)C)cc(C#N)nc12,test_scaffolds
COc1ccc(Cl)c2c(N(C)C)c(C#N)cnc12,test_scaffolds
CN(C)C(=O)C1CCCN1C(=O)c1cscn1,test_scaffolds
CC(C)C1CN(C(=O)c2ccncc2)C(CO)CN1,test_scaffolds
COC(=O)C(C)Cc1ccc2cccc(Cl)c2n1,test_scaffolds
COC(=O)C(C)Cc1ccc2ccc(Cl)cc2n1,test_scaffolds
COC(=O)C(C)Cc1ccc2cc(Cl)ccc2n1,test_scaffolds
O=C(c1cc(F)c2c(c1)CCCCO2)C1CCCO1,test_scaffolds
N#Cc1c(F)cccc1OCCCN1CCOCC1,test_scaffolds
N#Cc1ccc(OCCCN2CCOCC2)c(F)c1,test_scaffolds
COC(=O)C(C)Cc1ccc2cc(F)c(F)cc2n1,test_scaffolds
COC(=O)C(C)Cc1ccc2c(F)ccc(F)c2n1,test_scaffolds
COC(=O)C(C)Cc1ccc2cc(F)cc(F)c2n1,test_scaffolds
CC(C#N)Cc1ccc2cc(N3CCCC3)ccc2n1,test_scaffolds
COC(=O)Cc1ccc2cc(OC)c(Cl)cc2n1,test_scaffolds
COC(=O)Cc1ccc2c(Cl)ccc(OC)c2n1,test_scaffolds
COC(=O)c1ccc2cccc(Br)c2n1,test_scaffolds
COC(=O)c1ccc2ccc(Br)cc2n1,test_scaffolds
CN(C)c1c(C#N)cnc2c(Cl)ccc(Cl)c12,test_scaffolds
CN(C)c1c(C#N)cnc2cc(Cl)cc(Cl)c12,test_scaffolds
CN(C)c1c(C#N)cnc2c(Cl)c(Cl)ccc12,test_scaffolds
CN(C)c1c(C#N)cnc2cc(Cl)c(Cl)cc12,test_scaffolds
CN(C)c1c(C#N)cnc2c(Cl)cc(Cl)cc12,test_scaffolds
Cc1cc2c(c(C(=O)c3ccccn3)c1)OCCCC2,test_scaffolds
O=C(c1ccncc1)N1CCNC(c2ccccc2)C1,test_scaffolds
O=C(c1cccnc1)N1CCNCC1c1ccccc1,test_scaffolds
COC(=O)CCc1ccc2cc(F)c(Cl)cc2n1,test_scaffolds
COC(=O)Cc1ccc2cccc(C(F)(F)F)c2n1,test_scaffolds
COC(=O)Cc1ccc2ccc(C(F)(F)F)cc2n1,test_scaffolds
COC(=O)Cc1ccc2cc(C(F)(F)F)ccc2n1,test_scaffolds
COC(=O)CCc1ccc2cc(F)c(F)c(F)c2n1,test_scaffolds
Cc1nc2c(OC(C)C)cccc2c(N(C)C)c1C#N,test_scaffolds
Cc1nc2ccc(OC(C)C)cc2c(N(C)C)c1C#N,test_scaffolds
CCCCOc1cccc2c(N(C)C)c(C#N)cnc12,test_scaffolds
CCCCOc1ccc2ncc(C#N)c(N(C)C)c2c1,test_scaffolds
CC(C)COc1ccc2ncc(C#N)c(N(C)C)c2c1,test_scaffolds
COC(=O)Cc1ccc2cc(Cl)c(Cl)cc2n1,test_scaffolds
COC(=O)Cc1ccc2cc(Cl)cc(Cl)c2n1,test_scaffolds
COC(=O)Cc1ccc2ccc(Cl)c(Cl)c2n1,test_scaffolds
CC1CN(C(=O)c2ccco2)C(c2ccccc2)CN1,test_scaffolds
COC(=O)Cc1ccc2cc(N3CCCC3)ccc2n1,test_scaffolds
N#CCc1ccc2cc(Cl)cc(C(F)(F)F)c2n1,test_scaffolds
O=C(c1ccccn1)c1cc(F)cc2c1OCCCC2,test_scaffolds
COc1ccc(OC)c2c(N(C)C)c(C)c(C#N)nc12,test_scaffolds
COc1cc(OC)c2nc(C#N)c(C)c(N(C)C)c2c1,test_scaffolds
COc1cc2nc(C#N)c(C)c(N(C)C)c2cc1OC,test_scaffolds
COc1ccc(OC)c2c(N(C)C)c(C#N)c(C)nc12,test_scaffolds
COc1cc(OC)c2nc(C)c(C#N)c(N(C)C)c2c1,test_scaffolds
COc1cc2nc(C)c(C#N)c(N(C)C)c2cc1OC,test_scaffolds
COC(=O)C(C)Cc1ccc2cc(N(C)C)ccc2n1,test_scaffolds
COC(=O)CCc1ccc2cccc(OC(C)C)c2n1,test_scaffolds
COC(=O)CCc1ccc2cc(OC(C)C)ccc2n1,test_scaffolds
Cc1cc(C(=O)C2CCCO2)c(C)c2c1OCCCC2,test_scaffolds
NC(=O)c1ccc2cc(Cl)cc(C(F)(F)F)c2n1,test_scaffolds
CC(C#N)Cc1ccc2cccc(Br)c2n1,test_scaffolds
COC(=O)CCc1ccc2c(OC)ccc(OC)c2n1,test_scaffolds
COC(=O)CCc1ccc2cc(OC)cc(OC)c2n1,test_scaffolds
COC(=O)CCc1ccc2cc(OC)c(OC)cc2n1,test_scaffolds
NC(=O)c1ccc2c(Cl)c(Cl)cc(Cl)c2n1,test_scaffolds
COc1ccc(Cl)c2c(N(C)C)cc(CC#N)nc12,test_scaffolds
COc1cc(Cl)c(C)c2c(N(C)C)cc(C#N)nc12,test_scaffolds
COc1ccc(Cl)c2c(N(C)C)c(C)c(C#N)nc12,test_scaffolds
COc1ccc(Cl)c2c(N(C)C)c(C#N)c(C)nc12,test_scaffolds
COc1cc(Cl)c(C)c2c(N(C)C)c(C#N)cnc12,test_scaffolds
CN(C)c1cc(C#N)nc2ccc(Br)cc12,test_scaffolds
CN(C)c1cc(C#N)nc2c(Br)cccc12,test_scaffolds
CN(C)c1c(C#N)cnc2c(Br)cccc12,test_scaffolds
COCCNc1[nH]nc2c1CCCc1ccccc1-2,test_scaffolds
COC(=O)CCc1ccc2cc(OC)c(Cl)cc2n1,test_scaffolds
COC(=O)CCc1ccc2c(Cl)ccc(OC)c2n1,test_scaffolds
COC(=O)Cc1ccc2cc(Br)ccc2n1,test_scaffolds
COC(=O)Cc1ccc2cccc(Br)c2n1,test_scaffolds
COC(=O)Cc1ccc2ccc(Br)cc2n1,test_scaffolds
CN(C)c1cc(C#N)nc2ccc(OC(F)(F)F)cc12,test_scaffolds
CN(C)c1c(C#N)cnc2ccc(OC(F)(F)F)cc12,test_scaffolds
CC1CNC(c2ccccc2)CN1C(=O)c1ccncc1,test_scaffolds
CC1CN(C(=O)c2cccnc2)C(c2ccccc2)CN1,test_scaffolds
COC(=O)C(C)Cc1ccc2cc(F)c(Cl)cc2n1,test_scaffolds
COC(=O)CCc1ccc2cccc(C(F)(F)F)c2n1,test_scaffolds
COC(=O)CCc1ccc2ccc(C(F)(F)F)cc2n1,test_scaffolds
COC(=O)CCc1ccc2cc(C(F)(F)F)ccc2n1,test_scaffolds
COC(=O)C(C)Cc1ccc2cc(F)c(F)c(F)c2n1,test_scaffolds
COC(=O)CCc1ccc2cc(Cl)c(Cl)cc2n1,test_scaffolds
COC(=O)CCc1ccc2cc(Cl)cc(Cl)c2n1,test_scaffolds
COC(=O)CCc1ccc2ccc(Cl)c(Cl)c2n1,test_scaffolds
CC1(C)CN(C(=O)c2ccco2)C(c2ccccc2)CN1,test_scaffolds
COC(=O)CCc1ccc2cc(N3CCCC3)ccc2n1,test_scaffolds
N#CCCc1ccc2cc(Cl)cc(C(F)(F)F)c2n1,test_scaffolds
Cc1ccc(C(=O)OCCc2c[nH]nc2C(F)(F)F)c(=O)[nH]1,test_scaffolds
Cn1cc(CC(=O)NS(=O)(=O)N2CCCCC2)c2ccccc21,test_scaffolds
O=C(OCCn1cncn1)c1ccc(Oc2ccccc2)cc1,test_scaffolds
Cc1ccc(-c2nc(C)sc2CC(=O)OCCn2cncn2)cc1,test_scaffolds
O=C(OC(c1ccccc1)c1ccncc1)c1ccco1,test_scaffolds
O=C(OC(c1ccccc1)c1ccncc1)c1ccsc1,test_scaffolds
CCC(OC)C(=O)C(C#N)c1nc(-c2c(F)cccc2F)cs1,test_scaffolds
Cc1ccoc1C(=O)OCc1cccc(OCC(N)=O)c1,test_scaffolds
CC(=O)Nc1nnc(SCc2nnc(-c3ccc(C)cc3)o2)s1,test_scaffolds
CCC(=O)N1CCN(CC(=O)c2cc(C)[nH]c2C)CC1,test_scaffolds
Cc1cc(C(=O)CN2CCN(C(=O)C(C)(C)C)CC2)c(C)[nH]1,test_scaffolds
Cc1cc(C(=O)CN2CCN(C(=O)c3ccccc3F)CC2)c(C)[nH]1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)c2cc(C)[nH]c2C)CC1,test_scaffolds
CC1CC(C)CN(C(=O)COc2cc(Cl)ccc2C(N)=O)C1,test_scaffolds
O=C(OCC1CC1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1,test_scaffolds
O=C(OCC1CC1)c1cnn(Cc2ccccc2Cl)c1,test_scaffolds
C#CCCOC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
CCCc1nc(COc2ccc(CO)cc2Br)no1,test_scaffolds
OCc1ccc(OCc2nccn2C(F)F)c(Br)c1,test_scaffolds
COC(=O)C(C)Cc1ccc2c(OC)ccc(OC)c2n1,test_scaffolds
COC(=O)C(C)Cc1ccc2cc(OC)cc(OC)c2n1,test_scaffolds
COC(=O)C(C)Cc1ccc2cc(OC)c(OC)cc2n1,test_scaffolds
Cc1cc2c(c(C(=O)CN3CCOCC3)c1)OCCCC2,test_scaffolds
COC(=O)c1ccc2cc(Cl)cc(C(F)(F)F)c2n1,test_scaffolds
COc1cc(Cl)c(C)c2c(N(C)C)c(C#N)c(C)nc12,test_scaffolds
CN(C)c1cc(CC#N)nc2ccc(Br)cc12,test_scaffolds
CN(C)c1cc(CC#N)nc2c(Br)cccc12,test_scaffolds
Cc1nc2ccc(Br)cc2c(N(C)C)c1C#N,test_scaffolds
Cc1nc2c(Br)cccc2c(N(C)C)c1C#N,test_scaffolds
COc1cc(Cl)c(OC)c2c(N(C)C)cc(C#N)nc12,test_scaffolds
COc1cc(Cl)c(OC)c2c(N(C)C)c(C#N)cnc12,test_scaffolds
O=C(CN1CCOCC1)c1cc(F)cc2c1OCCCC2,test_scaffolds
COC(=O)C(C)Cc1ccc2cc(OC)c(Cl)cc2n1,test_scaffolds
COC(=O)CCc1ccc2cc(Br)ccc2n1,test_scaffolds
COC(=O)CCc1ccc2cccc(Br)c2n1,test_scaffolds
COC(=O)CCc1ccc2ccc(Br)cc2n1,test_scaffolds
Cc1nc2ccc(OC(F)(F)F)cc2c(N(C)C)c1C#N,test_scaffolds
CC1(C)CNC(c2ccccc2)CN1C(=O)c1ccncc1,test_scaffolds
CC1CN(C(=O)Nc2ccccc2)C(c2ccccc2)CN1,test_scaffolds
CC1(C)CN(C(=O)c2cccnc2)C(c2ccccc2)CN1,test_scaffolds
Nc1nc(-c2cccs2)cc(-c2ccccc2F)n1,test_scaffolds
Nc1nc(-c2cccc(F)c2)cc(-c2cccs2)n1,test_scaffolds
COc1cccc(-c2cc(-c3cccs3)nc(N)n2)c1,test_scaffolds
CC(C)C1CN(C(=O)c2ccco2)C(c2ccccc2)CN1,test_scaffolds
COC(=O)C(C)Cc1ccc2cc(N3CCCC3)ccc2n1,test_scaffolds
COc1ccc(-c2nc(-c3cnccn3)n[nH]2)cc1OC,test_scaffolds
Nc1cccc(-c2n[nH]c(CCN3CCOCC3)n2)c1,test_scaffolds
Nc1ccc(-c2n[nH]c(CCN3CCOCC3)n2)cc1,test_scaffolds
CCOC(=O)c1cnc2c(C#N)cccc2c1N(C)C,test_scaffolds
CCOC(=O)c1cnc2c(C#N)cccc2c1N(CC)CC,test_scaffolds
CCOC(=O)c1cnc2c(C#N)cccc2c1NC,test_scaffolds
CCOC(=O)c1cnc2c(C#N)cccc2c1NCCO,test_scaffolds
CC(C)(C)OC(=O)NCc1nc(-c2ccco2)n[nH]1,test_scaffolds
CC(C)(C)OC(=O)NCCc1nc(-c2ccco2)n[nH]1,test_scaffolds
N#CC(c1cc(F)c(F)c(F)c1)N1CCCCCC1,test_scaffolds
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1C1CCCC1,test_scaffolds
Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1C1CCCC1,test_scaffolds
COc1ccc2c(c1C)CCC(C)(CCC#N)C2=O,test_scaffolds
CCOC(=O)C1CC(C)c2cc(C)c(C)cc2C1=O,test_scaffolds
COC(=O)C1(C)CCc2c(ccc(OC)c2C)C1=O,test_scaffolds
O=C(Nc1ccccc1)c1ccc(O)c2ncccc12,test_scaffolds
COc1cc(N)c(S(=O)(=O)c2ccccc2)cn1,test_scaffolds
COc1cc2c(cc1OC)C1(O)CCCCC1C(=O)C2,test_scaffolds
CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1=O,test_scaffolds
Cc1c(N)cccc1Sc1ncnc2nc[nH]c12,test_scaffolds
Cc1c(N)cccc1Sc1nnc2ccccn12,test_scaffolds
Nc1cnccc1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
CC(=O)c1ccc(F)cc1OCCN1CCNC1=O,test_scaffolds
CCc1nc(COc2cc(F)ccc2C(C)O)no1,test_scaffolds
CC(O)c1ccc(F)cc1OCc1nccn1C,test_scaffolds
CCn1ccnc1COc1cc(F)ccc1C(C)O,test_scaffolds
CC(O)c1ccc(F)cc1OCCN1CCNC1=O,test_scaffolds
CN(Cc1cccc(C#N)c1)C1CCCCCC1=O,test_scaffolds
CC(NCC(=O)NC1CCOCC1)c1ccccc1,test_scaffolds
Cc1ccc(CNCC(=O)NC2CCOCC2)cc1,test_scaffolds
O=C(CNCc1cccc(Cl)c1)NC1CCOCC1,test_scaffolds
Nc1nn(CC(=O)NC2CCOCC2)cc1Br,test_scaffolds
Nc1cccnc1S(=O)CC(=O)NC1CCOCC1,test_scaffolds
OC(Cc1ccsc1)C1(c2ccccc2)CCC1,test_scaffolds
OC(c1cncnc1)C1(c2ccccc2)CCCC1,test_scaffolds
CCC(CC)(C(=O)CC1CCCO1)c1ccccc1,test_scaffolds
N#Cc1ccc(Cl)cc1NCC1CCCCO1,test_scaffolds
N#Cc1ccc(Cl)cc1Sc1ncnc2nc[nH]c12,test_scaffolds
N#Cc1ccc(NCC2CCCOC2)c(Cl)c1,test_scaffolds
Cc1cc(C(C)Nc2ccc(C#N)cc2Cl)c(C)o1,test_scaffolds
O=C(CC1CCOCC1)c1ccc(F)c(Cl)c1,test_scaffolds
Cc1occc1CN(C)c1ccc(C#N)cc1Cl,test_scaffolds
N#Cc1ccc(-n2nnc3ccccc32)c(Cl)c1,test_scaffolds
CCCNc1ccc(SCc2cccnc2)cc1,test_scaffolds
CC(C)n1c(N)nnc1SCCN1CCNC1=O,test_scaffolds
CC(C)n1c(N)nnc1SCc1cc(=O)c(O)co1,test_scaffolds
CC(C)n1c(N)nnc1SCCc1ccccn1,test_scaffolds
O=C(c1cncc(F)c1)c1ccc2ncccc2c1,test_scaffolds
OC(c1ccc2ncccc2c1)c1ccccc1F,test_scaffolds
O=C(CCOc1ccc2c(c1)OCC2=O)NC1CC1,test_scaffolds
CC(Oc1ccc2c(c1)OCC2O)C(=O)NC1CC1,test_scaffolds
CN(C(=O)COc1ccc2c(c1)OCC2O)C1CC1,test_scaffolds
OC1COc2cc(OCc3cc(Br)cs3)ccc21,test_scaffolds
O=C(C1CC(=O)N(C2CCCC2)C1)N1CC(O)C1,test_scaffolds
Nc1c[nH]nc1C(=O)N1CCCC1c1ccncc1,test_scaffolds
Cc1ccc(CN(C(=O)c2n[nH]cc2N)C(C)C)o1,test_scaffolds
N#CCCN(Cc1ccco1)C(=O)c1n[nH]cc1N,test_scaffolds
CC1CC(=O)N(Cc2nc(N)c3ccsc3n2)C1,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc(F)cc1N,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(F)cc1N,test_scaffolds
Nc1cc2c(=O)[nH]cnc2cc1SCC1CCCC1,test_scaffolds
CCOC(=O)c1cc2cccc(OC)c2nc1C(=O)OCC,test_scaffolds
CCOC(=O)c1cc2cccc(F)c2nc1C(=O)OCC,test_scaffolds
CCOC(=O)c1cc2c(F)cc(F)cc2nc1C(=O)OCC,test_scaffolds
CCOC(=O)c1cc2c(F)ccc(F)c2nc1C(=O)OCC,test_scaffolds
CCOC(=O)c1cc2cc(F)cc(F)c2nc1C(=O)OCC,test_scaffolds
NC(=O)c1cnc2ccc(Br)cc2c1,test_scaffolds
NC(=O)c1cnc2cc(Br)ccc2c1,test_scaffolds
NC(=O)c1cnc2c(Br)cccc2c1,test_scaffolds
Cc1cc(Br)cc2cc(C(N)=O)cnc12,test_scaffolds
Cc1c(Br)ccc2cc(C(N)=O)cnc12,test_scaffolds
Cc1cc(Br)c2ncc(C(N)=O)cc2c1,test_scaffolds
CC(=O)c1cccc(OC(C)C(=O)Nc2nnc(C(F)F)s2)c1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)NC(C)C(=O)N1CCOCC1,test_scaffolds
Cc1ccc(CC(=O)NC(C)C(=O)N2CCOCC2)cn1,test_scaffolds
C=CCN(Cc1cccc(C#N)c1)C(=O)C(OC)c1ccccc1,test_scaffolds
C=CCN(Cc1cccc(C#N)c1)C(=O)C1CCCN1C(=O)C1CC1,test_scaffolds
COc1ccc(C(=O)N2CCOCC2)cc1NC(=O)c1ccoc1C,test_scaffolds
CCOc1cccc(C(C)NC(=O)C(OC)c2ccccc2)c1,test_scaffolds
COCCN(CC(F)(F)F)C(=O)c1ccc2ccccc2n1,test_scaffolds
COCCN(CC(F)(F)F)C(=O)c1cc(C)nc2cc(F)ccc12,test_scaffolds
COCCN(CC(F)(F)F)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
CC1CCCC(OCc2cccc(NC(=O)C3CCC(=O)NC3)c2)C1,test_scaffolds
COc1ccc(CCC(C)NC(=O)NC(C)c2nncn2C)cc1,test_scaffolds
CCCOCc1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
COc1cccc(COC(=O)c2cncc(N)c2)c1,test_scaffolds
Cc1ccc(C(=O)C23CC4CC(CC(C4)C2)C3)cn1,test_scaffolds
N#Cc1ccc(N2CCC3(CCCC3)CC2)c(N)c1,test_scaffolds
CC(O)c1ccccc1N1CCC2(CCCC2)CC1,test_scaffolds
N#CC1(C(=O)N2CCC3(CCCC3)CC2)CCCCC1,test_scaffolds
Nc1ccnc(C(=O)N2CCC3(CCCC3)CC2)c1,test_scaffolds
Cc1cccn(CCCC(=O)c2cccs2)c1=O,test_scaffolds
Cc1ccc(C(O)Cn2cccc(C)c2=O)cc1C,test_scaffolds
COc1cccc(C(O)Cn2cccc(C)c2=O)c1,test_scaffolds
CCN(CC)c1ccc2ncc(C#N)c(NC)c2c1,test_scaffolds
O=C(NC(CO)c1ccccc1)c1cc(Br)c[nH]1,test_scaffolds
O=C(Cc1ccccn1)NC(CO)c1ccccc1,test_scaffolds
CCn1cccc1C(=O)NC(CO)c1ccccc1,test_scaffolds
OCC(NCC(O)c1cccs1)c1ccccc1,test_scaffolds
Nc1c(F)cc(C(=O)Nc2nncs2)cc1F,test_scaffolds
Cc1nc(CNC(=O)c2cc(F)c(N)c(F)c2)cs1,test_scaffolds
CNc1c(F)cc(C(=O)Nc2cnoc2)cc1F,test_scaffolds
N#Cc1sc(-c2cc(F)c(F)c(F)c2)cc1N,test_scaffolds
O=C(Nc1nncs1)c1cc(F)c(F)c(F)c1,test_scaffolds
COc1cc(NCc2ccoc2)c(OC)cc1Cl,test_scaffolds
CCOc1ccc(OCC)c(NCc2ccoc2)c1,test_scaffolds
FC(F)(F)Oc1ccccc1NCc1ccoc1,test_scaffolds
Brc1ccc(NCc2ccoc2)cc1,test_scaffolds
CC(C)n1ncc2cc(NCc3ccoc3)cnc21,test_scaffolds
NC(=O)c1cc(NCc2ccoc2)cc(C(N)=O)c1,test_scaffolds
CCCOC(=O)c1ccc(NCc2ccoc2)cc1,test_scaffolds
CCCNC(=O)c1cccc(NCc2ccoc2)c1,test_scaffolds
COC(=O)c1ccc(Cl)cc1NCc1ccoc1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NCc1ccoc1,test_scaffolds
N#Cc1ccc(NCc2ccoc2)c(C(F)(F)F)c1,test_scaffolds
FC(F)(F)CSc1ccccc1NCc1ccoc1,test_scaffolds
CNC(=O)COc1cccc(NCc2ccoc2)c1,test_scaffolds
NC(=O)c1cc(NCc2ccoc2)ccc1Cl,test_scaffolds
CN(C)S(=O)(=O)c1cccc(NCc2ccoc2)c1,test_scaffolds
CNS(=O)(=O)c1cc(NCc2ccoc2)ccc1C,test_scaffolds
CN(C)C(=O)Cc1ccc(NCc2ccoc2)cc1,test_scaffolds
O=S(=O)(c1ccccc1NCc1ccoc1)C(F)F,test_scaffolds
O=C1OCCN1c1cccc(NCc2ccoc2)c1,test_scaffolds
NC(=O)c1ccc(NCc2ccoc2)cc1Cl,test_scaffolds
CCNC(=O)Cc1ccc(NCc2ccoc2)cc1,test_scaffolds
CN(C)c1ccc(Cl)cc1NCc1ccoc1,test_scaffolds
NS(=O)(=O)Nc1cccc(NCc2ccoc2)c1,test_scaffolds
Cc1ccc(S(N)(=O)=O)cc1NCc1ccoc1,test_scaffolds
CNS(=O)(=O)c1ccc(C)c(NCc2ccoc2)c1,test_scaffolds
COc1cc(Br)cc(C)c1NCc1ccoc1,test_scaffolds
CNC(=O)c1cc(NCc2ccoc2)ccc1Cl,test_scaffolds
CCNC(=O)c1ccc(NCc2ccoc2)c(C)c1,test_scaffolds
CCOc1ccc(Cl)cc1NCc1ccoc1,test_scaffolds
CCS(=O)(=O)Nc1ccc(NCc2ccoc2)cc1,test_scaffolds
Fc1cc(NCc2ccoc2)ccc1-n1cncn1,test_scaffolds
Fc1ccc(C(F)(F)F)cc1NCc1ccoc1,test_scaffolds
Cc1cnc(NCc2cccc(C(F)(F)F)c2)nc1,test_scaffolds
COc1ccc(CNc2ncc(C)cn2)cc1OC,test_scaffolds
Cc1cnc(NCc2ccc(S(C)(=O)=O)cc2)nc1,test_scaffolds
Cc1cnc(NCc2ccc(F)c(Cl)c2)nc1,test_scaffolds
Cc1cnc(NCc2ccc(C(F)(F)F)cc2)nc1,test_scaffolds
Cc1cnc(N(Cc2ccccc2N)C(C)C)nc1,test_scaffolds
Cc1cnc(N(C)Cc2cc(N)ccc2Cl)nc1,test_scaffolds
CCc1ccc(C(O)Cn2cc(C)cnc2=O)cc1,test_scaffolds
CCNc1ccc(C(=O)Nc2nncs2)cc1C,test_scaffolds
CNc1ccc(C(=O)NCCC2CCCC2)cc1C,test_scaffolds
CNc1ccc(C(=O)NCc2csc(C)n2)cc1C,test_scaffolds
CNc1ccc(C(=O)NCCn2cccn2)cc1C,test_scaffolds
CNc1ccc(C(=O)NC(C2CC2)C2CC2)cc1C,test_scaffolds
Cc1cc(C(=O)NCCc2cccs2)ccc1F,test_scaffolds
Cc1cc(C(=O)N(C)Cc2cscn2)ccc1F,test_scaffolds
Cc1cc(Br)ccc1Oc1c(N)c(C)nn1C,test_scaffolds
Cc1cc(Br)ccc1OCc1ncon1,test_scaffolds
CC1(C)CCCN1C(=O)c1cc(Br)c[nH]1,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1ccc(F)c(N)c1,test_scaffolds
Cc1ccc(N)cc1S(=O)(=O)N1CCCC1(C)C,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1ccc(N)cc1F,test_scaffolds
Cc1c(N)cccc1S(=O)(=O)N1CCCC1(C)C,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1ccc(F)cc1N,test_scaffolds
Cc1cc(N)ccc1S(=O)(=O)N1CCCC1(C)C,test_scaffolds
Cn1cc(S(=O)(=O)N2CCCC2(C)C)c(N)n1,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1cc(Cl)ccc1N,test_scaffolds
CC1(C)CCCN1c1cc2c(cc1N)CCC(=O)N2,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1ccccc1F,test_scaffolds
O=C1CN(C(=O)c2cccn2Cc2ccccc2)CCN1,test_scaffolds
CC1(C)CCCN1c1c(C#N)cnc2ccccc12,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1ccc(C#N)cc1,test_scaffolds
CC(C)n1cc(Br)cc1C(=O)N1CCCC1(C)C,test_scaffolds
CC1=CC(C)=NC(=O)C1CNC(=O)c1ccc(C)c(-n2cccc2)c1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)N2CCCC2(C)C)c1,test_scaffolds
CC(O)c1cccc(S(=O)(=O)N2CCCC2(C)C)c1,test_scaffolds
COc1ccc(Br)cc1S(=O)(=O)N1CCCC1(C)C,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2(C)C)cc1Br,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1ccccc1Br,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1cccc(Br)c1,test_scaffolds
Cc1nc(-c2ccc3ccccc3n2)nc(N)c1C,test_scaffolds
Cc1cc(CO)nc(-c2ccc3ccccc3n2)n1,test_scaffolds
CCc1nc(CN(C)C(=O)c2ccc(S(C)=O)cc2)cs1,test_scaffolds
CNc1nc(CN2CCOC2=O)nc2c1cnn2C,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)Nc3ccc(-c4cc[nH]n4)cc3)cc21,test_scaffolds
Cc1n[nH]c2ncc(C(=O)Nc3ccc(-c4cc[nH]n4)cc3)cc12,test_scaffolds
CC(CC#N)N(C)Cc1ccc(N)c2cccnc12,test_scaffolds
CC(CC#N)N(C)Cc1cc2ccccc2nc1N,test_scaffolds
Cc1cccc(CN2CCN(C(=O)C(C)NS(C)(=O)=O)CC2)c1,test_scaffolds
CCC(=O)N1CCCCC1C(=O)N1CCN(c2ccccc2O)CC1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)C(C)NS(C)(=O)=O)n2)cc1,test_scaffolds
CC(NS(C)(=O)=O)C(=O)N1CCC(CCc2ccccc2)CC1,test_scaffolds
Cc1nc2ccc(NC(=O)C(C)NS(C)(=O)=O)cc2o1,test_scaffolds
CC(NS(C)(=O)=O)C(=O)Nc1ccc2oc(C(C)(C)C)nc2c1,test_scaffolds
CC(NS(C)(=O)=O)C(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CC(NS(C)(=O)=O)C(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CC(CC#N)N(C)C(=O)c1cccc2ncccc12,test_scaffolds
CC(CC#N)N(C)C(=O)c1ccc2ncccc2c1,test_scaffolds
CCc1nc2cc(NC(=O)C(C)NS(C)(=O)=O)ccc2o1,test_scaffolds
FC(F)(F)CCNCc1cccc2cccnc12,test_scaffolds
Nc1ccc(NCCC(F)(F)F)c2cccnc12,test_scaffolds
FC(F)(F)CCNCc1nc(-c2ccccc2)cs1,test_scaffolds
Nc1ccc2nc(NCCc3ccncc3)sc2c1,test_scaffolds
Nc1ccc2nc(OCC3CCCO3)sc2c1,test_scaffolds
Nc1ccc2nc(Sc3nc(N)cc(N)n3)sc2c1,test_scaffolds
Cc1cc2ccccc2nc1NCCS(N)(=O)=O,test_scaffolds
CCCNC(=O)CNc1nc2ccccc2cc1C,test_scaffolds
CCN(CC(=O)OC)c1nc2ccccc2cc1C,test_scaffolds
CC(C)c1cc(NC(=O)c2ccc(-c3cnco3)cc2)[nH]n1,test_scaffolds
Cc1nc(-c2c[nH]c(C(=O)Nc3cc(C(C)C)n[nH]3)c2)cs1,test_scaffolds
CCCN(CCc1ccncc1)c1cccc(N)c1,test_scaffolds
CCCN(C(=O)C1COCCO1)c1ccccc1N,test_scaffolds
CCCN(CCc1ccncc1)c1ccccc1N,test_scaffolds
Cc1cc2cccc(OCC(F)(F)F)c2nc1N,test_scaffolds
CNc1nc2c(OC)ccc(OC)c2cc1C(C)C,test_scaffolds
CNc1nc2c(F)c(F)c(F)cc2cc1C(C)C,test_scaffolds
CCC(=O)c1c[nH]c(C(=O)NCc2ccc(OC)cc2)c1,test_scaffolds
CCCNc1nc2cc(F)c(F)cc2cc1CC,test_scaffolds
CC(C)c1cc2cc(S(C)(=O)=O)ccc2nc1N,test_scaffolds
CNc1nc2ccc(S(C)(=O)=O)cc2cc1C,test_scaffolds
NC(=O)NCC(=O)NCC1(c2cccc(C(F)(F)F)c2)CCCC1,test_scaffolds
Cn1ccnc1SCc1csc(CC(=O)Nc2ccccc2)n1,test_scaffolds
Nc1cccc(OCCNC(=O)c2cc(Cl)c[nH]2)c1,test_scaffolds
CS(=O)(=O)c1ccc(Sc2ccc(N)nc2)cc1,test_scaffolds
Cc1csc(CCNC(=O)c2cc(N)cn2C)n1,test_scaffolds
CCn1cc(N)cc1C(=O)NCCc1nccs1,test_scaffolds
Nc1c(NCCc2nccs2)ccc2scnc12,test_scaffolds
Cc1csc(CCNc2ccnc(C(N)=O)c2)n1,test_scaffolds
CCOC(=O)C1N=CN=C1C(=O)NCc1ccccc1,test_scaffolds
CN(C)C(=O)c1cc(NCCc2nccs2)ccn1,test_scaffolds
Cc1[nH]c(=O)sc1S(=O)(=O)NCCc1nccs1,test_scaffolds
CC1CCC(CNS(=O)(=O)c2ccccc2N)CC1,test_scaffolds
CC1CCC(CNS(=O)(=O)c2c[nH]nc2N)CC1,test_scaffolds
CC1CCC(CNC(=O)CNc2ccccc2)CC1,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)NCC1CCC(C)CC1,test_scaffolds
Nc1c(C2CC2)n[nH]c1C(=O)NCc1ccsc1,test_scaffolds
CN(Cc1cccc(N)c1)S(=O)(=O)CC1CCCO1,test_scaffolds
Cc1cc(=NS(=O)(=O)CC2CCCO2)[nH]cc1N,test_scaffolds
COC(=O)c1sccc1NS(=O)(=O)CC1CCCO1,test_scaffolds
Cc1nc(C2CCCc3ccccc32)[nH]c(=O)c1C,test_scaffolds
COC(=O)c1c[nH]c(C2CCCc3ccccc32)n1,test_scaffolds
CN(Cc1ccccn1)C(=O)Nc1cccc(-c2nccs2)c1,test_scaffolds
O=C(NCCCN1CCCC1=O)Nc1cc(C(F)(F)F)c[nH]c1=O,test_scaffolds
COCCOc1ccccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
COCCOc1ccccc1NC(=O)N(C)Cc1c(C)noc1C,test_scaffolds
COCCOc1ccccc1NC(=O)N1CCCCCC1,test_scaffolds
O=C(c1cccc(S(=O)(=O)NC(C2CC2)C2CC2)c1)N1CCCC1,test_scaffolds
CCOC1CCCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1,test_scaffolds
O=C(CCn1ccnn1)Nc1ccc2c(c1)CCN2,test_scaffolds
O=C(CCC1CCCC1)Nc1ccc2c(c1)CCN2,test_scaffolds
O=C(Nc1ccc2c(c1)CCN2)Oc1ccccc1,test_scaffolds
NS(=O)(=O)c1ccc(CCNCc2cccc3c2OCO3)cc1,test_scaffolds
COc1ccc(N)c(NC(=O)c2cnns2)c1,test_scaffolds
O=C(NC(CO)Cc1ccccc1)c1cnccn1,test_scaffolds
OCC(Cc1ccccc1)Nc1ncnc2ccccc12,test_scaffolds
Fc1cc(Br)ccc1NCCc1cccnc1,test_scaffolds
COc1ccc(OC)c(NCCc2cccnc2)c1,test_scaffolds
COc1ccc(Cl)cc1NCCc1cccnc1,test_scaffolds
Fc1ccc(NCCc2cccnc2)c(Cl)c1,test_scaffolds
Fc1cc(F)c(NCCc2cccnc2)c(Br)c1,test_scaffolds
COCc1c(Br)cccc1NCCc1cccnc1,test_scaffolds
Fc1cc(NCCc2cccnc2)ccc1Cl,test_scaffolds
N#CCCN(CCc1cccnc1)c1ccccc1,test_scaffolds
CCCN(CCc1cccnc1)c1cccc(N)c1,test_scaffolds
Cc1nn(CCc2cccnc2)c(C)c1Br,test_scaffolds
CC1=c2c(C)nn(-c3ccc(C)cc3)c2=NC(=O)C1,test_scaffolds
CCOC(=O)C1=NC=NC1C(=O)Nc1ccncc1,test_scaffolds
CCCc1noc(COc2cccc3c2CCC3=O)n1,test_scaffolds
CNC(=O)C1CCCCN1C(=O)C(C)Oc1cccc(C(C)=O)c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Nc2nc[nH]n2)s1,test_scaffolds
CC1CC1COC(=O)c1cnn(Cc2ccccc2)c1,test_scaffolds
CC1CC1COC(=O)COc1ccc2c(c1)CCC(=O)N2,test_scaffolds
CC1CC1COC(=O)Cn1nc(-c2ccccc2)ccc1=O,test_scaffolds
Cc1cc(C(=O)NC(C)C(=O)N2CCOCC2)c(C)n1C1CC1,test_scaffolds
C=CCN(Cc1cccc(C#N)c1)C(=O)c1ccc[nH]1,test_scaffolds
C=CCN(Cc1cccc(C#N)c1)C(=O)C(C)NC(=O)c1ccco1,test_scaffolds
CCOc1cccc(C(C)NC(=O)Cn2ccc(=O)[nH]c2=O)c1,test_scaffolds
CCOc1cccc(C(C)NC(=O)C(C)NC(=O)c2ccco2)c1,test_scaffolds
COC(=O)c1ccc(NCc2c(C)noc2C)nn1,test_scaffolds
CCOc1ccc(NC(=O)CNC(=O)Nc2ccccn2)cc1,test_scaffolds
CNC(=O)C1CCC(NC(=O)C2CC(=O)N(C3CCCC3)C2)CC1,test_scaffolds
O=C(CCNC1=NC=NC2=NC=NC21)NCCc1ccc(O)cc1,test_scaffolds
O=C(CCNC1=NC=NC2=NC=NC21)NCCc1ccccc1,test_scaffolds
Cc1cccc(C(C)(C)CNC(=O)CCCc2nc(C)no2)c1,test_scaffolds
CC(=O)N(C)c1nc(C=Cc2nc(-c3ccccc3)cs2)cs1,test_scaffolds
COc1ccc(C(=O)N2CCCC2)cc1NCc1cc(C)on1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NC2CCCCC2C)ccc1Cl,test_scaffolds
CC(=O)Nc1cc(NC(=O)NC2CCCCC2)ccc1Cl,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCC2CCCO2)ccc1Cl,test_scaffolds
CC(=O)Nc1cc(NC(=O)NC2CCC(C)CC2)ccc1Cl,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCCOc2ccccc2)ccc1Cl,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCCc2ccccc2F)ccc1Cl,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCCc2cccc(F)c2)ccc1Cl,test_scaffolds
CC(=O)Nc1cc(NC(=O)N(C)CCc2ccccc2)ccc1Cl,test_scaffolds
O=C(CCNC1=NC=NC2=NC=NC21)N1CCC2(CC1)OCCO2,test_scaffolds
O=C(CCNC1=NC=NC2=NC=NC21)Nc1cccnc1,test_scaffolds
Cc1noc(C2CCN(C(=O)C3CCCN3C(=O)C3CC3)CC2)n1,test_scaffolds
O=C(NCc1ccccc1Oc1ccccc1)NC1CCC(O)CC1,test_scaffolds
COc1ccccc1OCCC(=O)N(C)c1cccc(C#N)c1,test_scaffolds
CN(C(=O)c1cccc(NC(=O)C2CC2)c1)c1cccc(C#N)c1,test_scaffolds
Cc1cccc(OCCC(=O)N(C)c2cccc(C#N)c2)c1C,test_scaffolds
CN(C(=O)c1ccc2cc[nH]c2c1)c1cccc(C#N)c1,test_scaffolds
CN(C(=O)CCOc1ccc(Cl)cc1)c1cccc(C#N)c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)CCc2c(C)noc2C)ccc1Cl,test_scaffolds
CC(=O)Nc1cc(NC(=O)c2cccc3ncccc23)ccc1Cl,test_scaffolds
CC(=O)Nc1cc(NC(=O)CCc2ccncc2)ccc1Cl,test_scaffolds
Cc1cc(C)c(S(N)(=O)=O)cc1C(=O)NC(C1CC1)C1CC1,test_scaffolds
Cc1cc(C)c(S(N)(=O)=O)cc1C(=O)N(Cc1ccco1)C1CC1,test_scaffolds
CC(NS(C)(=O)=O)C(=O)NCc1cccc2cccnc12,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)NC2CC2c2ccc(F)cc2)CC1,test_scaffolds
CNC(=O)C1CCC(NC(=O)Nc2cc(Cl)ccc2Cl)CC1,test_scaffolds
CNC(=O)C1CCC(NC(=O)Nc2ccccc2C(F)(F)F)CC1,test_scaffolds
CNC(=O)C1CCC(NC(=O)Nc2ccc(OC(F)F)cc2)CC1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)NC2CCC(C(=O)NC)CC2)c1,test_scaffolds
CCCOc1cccc(NC(=O)NC2CCC(C(=O)NC)CC2)c1,test_scaffolds
CNC(=O)C1CCC(NC(=O)Nc2cccc(OCCOC)c2)CC1,test_scaffolds
CNC(=O)C1CCC(NC(=O)Nc2cccc(Cl)c2OC)CC1,test_scaffolds
CCOc1ccc(C#N)cc1NC(=O)NC1CCC(C(=O)NC)CC1,test_scaffolds
CCC(C)Oc1cccc(NC(=O)NC2CCC(C(=O)NC)CC2)c1,test_scaffolds
CNC(=O)C1CCC(NC(=O)Nc2cccc(COC(C)C)c2)CC1,test_scaffolds
CCOc1ccc(NC(=O)NC2CCC(C(=O)NC)CC2)cc1C,test_scaffolds
CNC(=O)C1CCC(NC(=O)Nc2ccc(OC)cc2Cl)CC1,test_scaffolds
COc1ccc(C(=O)N2CCCC2)cc1NC(=O)N1CCCCCC1,test_scaffolds
COc1ccc(C(=O)N2CCCC2)cc1NC(=O)NCC1CCCO1,test_scaffolds
CCOCCOc1c(Cl)cccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
O=C(C1=NC=C(c2csc(-c3ccco3)n2)C1)N1CCCC1,test_scaffolds
CC1CCCN(C(=O)NCCCN2CCOCC2)CC1,test_scaffolds
Cc1ccc(C(=O)NCCNC(=O)N2CCCC(C)CC2)cc1F,test_scaffolds
C=CCN(Cc1cccc(C#N)c1)C(=O)NCc1cccc(C#N)c1,test_scaffolds
C=CCN(Cc1cccc(C#N)c1)C(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
CC1CCCN(C(=O)NC(C)c2ccc3c(c2)NC(=O)CO3)CC1,test_scaffolds
CC1=NC(=O)C(CC(=O)NC2CCCCC2)C(C)=N1,test_scaffolds
CC1=NC(=O)C(CC(=O)NC2CCC(C)CC2)C(C)=N1,test_scaffolds
Cc1cccc(C(C)(C)CNC(=O)NCC(C)N2CCOCC2)c1,test_scaffolds
Fc1ccccc1Nc1nnc(SCc2nnc(C3CC3)o2)s1,test_scaffolds
C=CCn1c(SCCn2cccn2)nc2sc(C)c(C)c2c1=O,test_scaffolds
c1ccc(-n2c(SCCn3cccn3)nnc2-c2ccco2)cc1,test_scaffolds
Cn1c(SCc2nnc(C3CC3)o2)nc2sccc2c1=O,test_scaffolds
Cc1nnc(C(C)Sc2nnc(COc3ccc(F)cc3)o2)o1,test_scaffolds
CCc1c(C(=O)COc2ccccc2C(N)=O)[nH]c(C)c1C(C)=O,test_scaffolds
CCc1c(C(=O)COc2cccc(C#N)c2)[nH]c(C)c1C(C)=O,test_scaffolds
CCc1c(C(=O)COc2ccc(C#N)cc2OC)[nH]c(C)c1C(C)=O,test_scaffolds
CCc1c(C(=O)COc2ccc(C(N)=O)cc2)[nH]c(C)c1C(C)=O,test_scaffolds
Cc1nnc(SCc2nc(CCC(C)C)no2)n1N,test_scaffolds
Cc1cc(C)c(C#N)c(SCCCn2cnc3c(N)ncnc32)n1,test_scaffolds
Nc1ncnc2c1ncn2CCCSc1nc2ccccc2o1,test_scaffolds
CCOC(=O)C(C)Sc1nnc(NC2CC2)s1,test_scaffolds
Nc1ncnc2c1ncn2CCCSc1nnnn1C1CCCC1,test_scaffolds
Nc1ncnc2c1ncn2CCCSc1ncccc1Cl,test_scaffolds
Cc1cc(NC(=O)C2(c3ccc(F)cc3)CC2)nc(C(C)C)n1,test_scaffolds
COc1ccc(C(=O)Nc2cc(C)nc(C(C)C)n2)c(OC)c1,test_scaffolds
Cc1ccc(C(=O)Nc2cc(C)nc(C(C)C)n2)c(C)c1,test_scaffolds
COCc1ccc(C(=O)Nc2cc(C)nc(C(C)C)n2)cc1,test_scaffolds
Cc1cc(NC(=O)c2ccc(F)cc2Cl)nc(C(C)C)n1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2cc(C)nc(C(C)C)n2)c1,test_scaffolds
Cc1cc(NC(=O)c2cccc(C)c2C)nc(C(C)C)n1,test_scaffolds
Cc1cc(NC(=O)c2ccccc2F)nc(C(C)C)n1,test_scaffolds
Cc1cc(NC(=O)c2ccc(F)cc2)nc(C(C)C)n1,test_scaffolds
Cc1cc(NC(=O)c2ccc(Cl)cc2)nc(C(C)C)n1,test_scaffolds
Cc1cc(NC(=O)c2cccc(S(C)(=O)=O)c2)nc(C(C)C)n1,test_scaffolds
Cc1cc(NC(=O)c2cc(S(C)(=O)=O)ccc2C)nc(C(C)C)n1,test_scaffolds
COc1cc(C(=O)Nc2cc(C)nc(C(C)C)n2)cc(Cl)c1OC,test_scaffolds
O=C(COC1CCCCC1)Nc1cccnc1-n1cncn1,test_scaffolds
O=C(Cc1ccccc1F)Nc1cccnc1-n1cncn1,test_scaffolds
Cc1noc(C)c1NC(=O)COc1ccc(N2CCCC2=O)cc1,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1nccc2ccccc12,test_scaffolds
CCOc1ccc(OC(=O)c2ccnc(F)c2)cc1,test_scaffolds
CC(=O)NC1(C(=O)Nc2cccc(Cl)c2)CCC(C)CC1,test_scaffolds
CCc1nc(COn2nnc3ccccc32)cs1,test_scaffolds
CCN(C1CC1)S(=O)(=O)c1c(C)nn(Cc2cccc(C)c2)c1C,test_scaffolds
CCN(C1CC1)S(=O)(=O)c1c(C)nn(Cc2ccccc2C)c1C,test_scaffolds
CC1CC1C(=O)Nc1ccc(F)cc1C(=O)NC1CCCC1,test_scaffolds
CC(C)n1nccc1NC(=O)CNC(=O)OCc1ccccc1,test_scaffolds
CC(C)n1nccc1NC(=O)CCCOc1ccc(F)cc1F,test_scaffolds
CC(C)(C)NC(=O)c1ccccc1NCC(=O)NCc1ccco1,test_scaffolds
COc1ccc(NC(C)=O)c(NCc2nc(-c3cccs3)no2)c1,test_scaffolds
COc1ccc(NC(C)=O)c(NCC(=O)NCc2ccco2)c1,test_scaffolds
CCOc1c(Cl)cccc1NCC(=O)NCc1ccco1,test_scaffolds
COc1c(Cl)cccc1NCC(=O)NCc1ccco1,test_scaffolds
Cc1cc(CNc2ccccc2OCC2CCCCO2)no1,test_scaffolds
Cc1nc2sccc2c(=O)n1NC(=O)c1ccnc(F)c1,test_scaffolds
COC(=O)c1sc(=NC(=O)CCCn2cccn2)[nH]c1C,test_scaffolds
COC(=O)c1sc(NC(=O)c2ccnn2C)nc1C,test_scaffolds
CC(=O)c1csc(NC(=O)c2ccnn2C)n1,test_scaffolds
COCCN(C(=O)c1ccnc(F)c1)c1nc2ccccc2s1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)c2nccc3ccccc23)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)CNC(=O)c2nccc3ccccc23)c(C)c1,test_scaffolds
Cn1nccc1C(=O)Nc1ccccc1N1CCc2sccc2C1,test_scaffolds
N#CC1(NC(=O)c2ccc(-n3cccc3)cc2)CCC1,test_scaffolds
CC1Cc2cc(C(=O)NC3(C#N)CCC3)ccc2N1S(C)(=O)=O,test_scaffolds
COC(=O)c1cnn2c1N=C1CCN(Cc3ccccc3)CC1C2=O,test_scaffolds
Cc1c(NCC(=O)N2CC(C)CC(C)C2)cccc1N1CCCC1=O,test_scaffolds
Cc1c(NCC(=O)N2CCCC(C)C2)cccc1N1CCCC1=O,test_scaffolds
Cc1c(NCC(=O)N2C(C)CCCC2C)cccc1N1CCCC1=O,test_scaffolds
CCOc1nnc(CN(C)Cc2ccc3c(c2)OCCO3)s1,test_scaffolds
COc1ccc(NC(=O)c2nnc(Cn3ccnc3)s2)cc1,test_scaffolds
COCC(C)NC(=O)c1sccc1NC(=O)c1ccncc1,test_scaffolds
N#CCCN(Cc1cccnc1)C(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
CCOC(=O)CN(C)C(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
O=C(NCc1noc(-c2ccccc2)n1)c1ccccc1C(F)(F)F,test_scaffolds
Cc1cccc(C(=O)NCc2noc(-c3ccccc3)n2)c1C,test_scaffolds
O=C(NCc1noc(-c2ccccc2)n1)c1ccc(F)c(F)c1,test_scaffolds
COc1cccc(C(=O)NCc2noc(-c3ccccc3)n2)c1OC,test_scaffolds
Cc1cccc(N2CCN(CC(O)C3=CC4=CC=NC4C=C3)CC2)c1C,test_scaffolds
CC(C)(C)OC(=O)NCC1CCCCN1C(=O)C1CC1,test_scaffolds
O=C(Nc1nccs1)C1CCCN(C2=NC=NC3=NC=NC32)C1,test_scaffolds
CC1=CC(C)=NC(=O)C1c1cc(C(F)(F)F)nc(N)n1,test_scaffolds
O=C(Nc1nccs1)C1CCN(C2=NC=NC3=NC=NC32)CC1,test_scaffolds
CCCCN(CC)C(=O)c1sccc1NC(=O)c1ccncc1,test_scaffolds
O=C(NCc1cccnc1)C1CCN(C2=NC=NC3=NC=NC32)CC1,test_scaffolds
O=C1NC(c2cccc3c2OCCCO3)Nc2ccc(Cl)cc21,test_scaffolds
COc1ccc(CN(C)C(=O)c2nccc3ccccc23)cc1OC,test_scaffolds
NC(=O)c1ccc(C(=O)NCCSc2ccc(Cl)cc2)nc1,test_scaffolds
Cc1cc(C)n(Cc2cccc(C(=O)NCC3CC3)c2)n1,test_scaffolds
Cc1ncc(C(=O)NCc2cccnc2Oc2cccc(F)c2)s1,test_scaffolds
Cc1cc(C)n(Cc2cccc(C(=O)N(C)CC3CC3)c2)n1,test_scaffolds
CCOc1nnc(CN2CCC(Oc3c(C)cccc3C)CC2)s1,test_scaffolds
CC(C)c1noc(CCCNc2cnc3ccccc3n2)n1,test_scaffolds
CC1=c2c(C)nn(-c3ccc(C)c(C)c3)c2=NC(=O)C1,test_scaffolds
CC1=NC(=O)C(c2ccccc2)C(C)N1C1=CC=CC2=NC=NC12,test_scaffolds
CC(C)(C)c1ncc(CNC2CCCN(c3ncccn3)C2)s1,test_scaffolds
Cc1cc(=O)c2cc(C(=O)NC3Nc4ccccc4S3)ccc2[nH]1,test_scaffolds
O=C(c1cccc2cccnc12)N1CCC2(CCN2c2ncccn2)C1,test_scaffolds
O=C(c1cccnc1)N1CCCC2(CC(Oc3cccnc3)CO2)C1,test_scaffolds
O=C(CC1CCCC1)N1CCC2(CC(OCC3CC3)CO2)C1,test_scaffolds
CC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1,test_scaffolds
CC(=O)N1CCCC2(CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)C1,test_scaffolds
CC1=c2c(C)nn(-c3cccc(Cl)c3)c2=NC(=O)C1,test_scaffolds
CC1=c2c(C)nn(-c3ccc(Cl)cc3)c2=NC(=O)C1,test_scaffolds
COCC1=c2c(C)nn(-c3ccccc3)c2=NC(=O)C1,test_scaffolds
Cc1ccc(-c2n[nH]c(SCC(=O)Nc3nc(C)no3)n2)cc1,test_scaffolds
CCCc1nc(CSc2nnc(-c3ccncc3)n2C2CC2)no1,test_scaffolds
c1cc(-c2nnc(SCc3nnc(C4CC4)o3)n2C2CC2)ccn1,test_scaffolds
Fc1ccc(-c2cnc(SCc3nnc(C4CC4)o3)[nH]2)cc1,test_scaffolds
Cc1cc(C)n(-c2nnc(SCCn3cccn3)n2N)n1,test_scaffolds
Cc1cc(C)n(-c2nnc(SCc3nnc(C4CC4)o3)n2N)n1,test_scaffolds
CC(C)(CNC(=O)Cc1cccc(O)c1)N1CCOCC1,test_scaffolds
CN(Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1cccc(O)c1,test_scaffolds
O=c1c2ccc(F)cc2ncn1Cc1noc(C2CC2)n1,test_scaffolds
C1CCN(c2nnc(SCc3nnc(C4CC4)o3)n2C2CC2)C1,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)Cc1cccc(O)c1,test_scaffolds
COc1ccc(OC)c(C(C)NC(=O)Cc2cccc(O)c2)c1,test_scaffolds
CCOC(=O)Nc1nnc(SCCn2cccn2)s1,test_scaffolds
CC(NC(=O)c1ccnn1C)c1ccc2c(c1)CCCC2,test_scaffolds
COc1ccc(C)cc1C(C)NC(=O)Cc1cccc(O)c1,test_scaffolds
Cc1nc(COc2ccc(Oc3ccccn3)cc2)oc1C,test_scaffolds
O=C(c1ccc(SCCn2cccn2)nc1)N1CCCC1,test_scaffolds
CCCc1nc(CSc2ccc(C(=O)N3CCCC3)cn2)no1,test_scaffolds
O=C(Cc1cccc(O)c1)NC1CCc2ccccc21,test_scaffolds
CC(C)C(CNC(=O)Cc1cccc(O)c1)N1CCOCC1,test_scaffolds
O=S(=O)(CCCn1c(CO)nc2ccccc21)c1ccccc1,test_scaffolds
CCCN(Cc1ccccc1)C(=O)Cc1cccc(O)c1,test_scaffolds
CN(Cc1ccccc1C(F)(F)F)C(=O)Cc1cccc(O)c1,test_scaffolds
CC(NC(=O)Cc1cccc(O)c1)c1ccc(OC(F)F)cc1,test_scaffolds
c1ccc(-c2ccc(SCc3nnc(C4CC4)o3)cc2)cc1,test_scaffolds
CN(Cc1ccc(F)c(F)c1)C(=O)Cc1cccc(O)c1,test_scaffolds
CC(CNC(=O)Cc1cccc(O)c1)N1CCOCC1,test_scaffolds
CCOc1ccc(C(C)NC(=O)Cc2cccc(O)c2)cc1OC,test_scaffolds
COCc1ccc(CNC(=O)Cc2cccc(O)c2)cc1,test_scaffolds
CC1=NC(c2ccc(F)cc2)=CC1C(=O)NCc1ccccn1,test_scaffolds
CC1=NC(c2ccc(F)cc2)=CC1C(=O)NC1CCCC1,test_scaffolds
CC(C)NC(=O)Nc1ccc(CNC(=O)Cc2cccc(O)c2)cc1,test_scaffolds
O=C(Cc1cccc(O)c1)NCc1cccc(OCC(F)(F)F)c1,test_scaffolds
CC(NC(=O)Cc1cccc(O)c1)c1cccc(OC(F)F)c1,test_scaffolds
Nc1ncnc2c1ncn2CCCOC(=O)C1CCCCC1,test_scaffolds
Cc1cccc(-n2ccnc2S(=O)(=O)Cc2nc(C)no2)c1,test_scaffolds
Cc1ccccc1-c1nnc(S(=O)(=O)CCn2cccn2)n1C,test_scaffolds
CC1=c2c(C)nn(-c3cccc(Cl)c3C)c2=NC(=O)C1,test_scaffolds
CCc1ccc(-n2nc(C)c3c2=NC(=O)CC=3C)cc1,test_scaffolds
CC(C)n1cnnc1SCc1cccc2c1OCCO2,test_scaffolds
c1ccc(-c2nnc(OCc3cccc4c3OCCO4)o2)cc1,test_scaffolds
CC(CCc1ccccc1)CC(=O)NCC1CCCO1,test_scaffolds
CC(=O)NC1(C(=O)N=c2sccn2C)CCC(C)CC1,test_scaffolds
CC(C)CCN(C(=O)c1nc(S(C)(=O)=O)n2ccccc12)C1CC1,test_scaffolds
COCc1cccc(-c2nc3ccc(OC)cc3c(=O)[nH]2)c1,test_scaffolds
COc1ccc2nc(-c3ccc(F)c(F)c3)[nH]c(=O)c2c1,test_scaffolds
COc1ccc2nc(-c3ccsc3)[nH]c(=O)c2c1,test_scaffolds
COc1ccc2nc(-c3ccc(NC(=O)C(C)C)cc3)[nH]c(=O)c2c1,test_scaffolds
COc1ccc2nc(-c3ccc(C)o3)[nH]c(=O)c2c1,test_scaffolds
COc1ccc2nc(-c3cccc(NC(=O)C(C)C)c3)[nH]c(=O)c2c1,test_scaffolds
COCC(=O)Nc1ccc(-c2nc3ccc(OC)cc3c(=O)[nH]2)cc1,test_scaffolds
COc1ccc2nc(-c3cccc(O)c3)[nH]c(=O)c2c1,test_scaffolds
COc1ccc2nc(-c3ccc(F)cc3)[nH]c(=O)c2c1,test_scaffolds
COc1ccc2nc(-c3cccc(F)c3)[nH]c(=O)c2c1,test_scaffolds
COc1ccc2nc(-c3ccc(S(N)(=O)=O)cc3)[nH]c(=O)c2c1,test_scaffolds
COc1ccc2nc(-c3ccc(NC(C)=O)cc3)[nH]c(=O)c2c1,test_scaffolds
COc1ccc2nc(CC(=O)NCc3ccccc3)[nH]c(=O)c2c1,test_scaffolds
COc1ccc2nc(Cc3csc(C)n3)[nH]c(=O)c2c1,test_scaffolds
COc1ccc(-c2nc3ccc(OC)cc3c(=O)[nH]2)cc1,test_scaffolds
COc1ccc2nc(-c3ccc(C(C)=O)cc3)[nH]c(=O)c2c1,test_scaffolds
COc1ccc2nc(-c3ccc(O)cc3)[nH]c(=O)c2c1,test_scaffolds
COc1ccc2nc(CC(=O)N3CCCC3)[nH]c(=O)c2c1,test_scaffolds
COc1ccc2nc(Cc3nnc4n3CCCCC4)[nH]c(=O)c2c1,test_scaffolds
Brc1ccc(C2CN(CCn3cccn3)CCO2)cc1,test_scaffolds
CC1CCN(C(=O)CN2CC(C)OC(c3ccccc3)C2)CC1,test_scaffolds
CCC1CCCCN1C(=O)CN1CC(C)OC(c2ccccc2)C1,test_scaffolds
CC(C)c1cc(NC(=O)CCCOc2ccc(F)cc2F)[nH]n1,test_scaffolds
O=C1CC(c2ccccc2)=NC(n2[nH]c(C(F)(F)F)cc2=O)=N1,test_scaffolds
O=S(=O)(C1=CC2=C3CCCCCC3=NC2C=C1)N1CCCCC1,test_scaffolds
CC(C)c1cccc(N(C)CC(=O)N(C)Cc2cnn(C)c2)c1,test_scaffolds
CC(C)C(C)N(C(=O)c1nc(S(C)(=O)=O)n2ccccc12)C1CC1,test_scaffolds
Cc1ccc(CC(=O)Nc2ccccc2N(C)Cc2ccccc2)cn1,test_scaffolds
CCCN(C)C(=O)c1c(C)c(CC)nc2ccccc12,test_scaffolds
CCCCOc1ncccc1CNC(=O)Nc1nccs1,test_scaffolds
CC(Sc1nncn1C)C(=O)NC1CCC(C)(C)c2ccccc21,test_scaffolds
Cn1ccc(C(=O)Oc2ccc(OCC3CC3)cc2)cc1=O,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)Oc1ccc(OCC2CC2)cc1,test_scaffolds
CC1=CC(C)=NC1C(=O)N1CCC(CC(=O)NC2CC2)CC1,test_scaffolds
CC1=CC(C)=NC1C(=O)N1CCC(CC(=O)NC2CCCCC2)CC1,test_scaffolds
CC1=NC(C(=O)N2CCC(CC(=O)NC3CC3)CC2)C(C)=C1C,test_scaffolds
CCCOc1ncccc1CNS(=O)(=O)c1cnn(C)c1,test_scaffolds
Cc1cccc2[nH]cc(-c3csc(CCN4CCOC4=O)n3)c12,test_scaffolds
CCCc1nc(-c2ccc(CCNS(C)(=O)=O)cc2)cs1,test_scaffolds
COCCCc1nc(-c2ccc(NC(C)=O)c(SC)c2)cs1,test_scaffolds
COCCCc1nc(-c2ccc(OC)cc2)c(C)s1,test_scaffolds
COCCCc1nc(-c2ccc(OC)c(F)c2)cs1,test_scaffolds
COCCCc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCOc1ccc(-c2csc(CCCOC)n2)cc1,test_scaffolds
COCCCc1nc(-c2ccc(SC)cc2)cs1,test_scaffolds
COCCCc1nc(-c2ccc(F)cc2)c(C)s1,test_scaffolds
COCCCc1nc(-c2cccc(Br)c2)cs1,test_scaffolds
COCCCc1nc(-c2ccc(OC)cc2OC)cs1,test_scaffolds
COCCCc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
CCC(=O)Nc1ccc(-c2csc(CCCOC)n2)cc1,test_scaffolds
COCCCc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
CC(=O)N(C)c1nc(-c2nc3cc(F)ccc3n2C(C)C)cs1,test_scaffolds
CC(=O)N(C)c1nc(-c2nc3cc(C)ccc3n2C)cs1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)CNc3ccccc3Cl)cc12,test_scaffolds
CC1=NC(C)=C(C(=O)N2CCCCC2)C1S(=O)(=O)NC1CC1,test_scaffolds
Cc1cc(C(=O)NCC(=O)Nc2nccs2)c(C)n1C1CC1,test_scaffolds
NS(=O)(=O)c1cc(C(=O)NCC2CCCO2)cs1,test_scaffolds
Cc1cccc(Cn2cccc(C(=O)NC(C)C3CC3)c2=O)c1,test_scaffolds
CC(NCc1ccc2nccnc2c1)c1ccccc1,test_scaffolds
CCCC1=c2c(C)nn(-c3ccc(F)cc3)c2=NC(=O)C1,test_scaffolds
CCC1=c2c(C)nn(-c3ccc(F)cc3)c2=NC(=O)C1,test_scaffolds
CCCC(NC(N)=O)C(=O)Nc1cnc2ccccc2c1,test_scaffolds
CN(C)C(=O)C1CCCN(C(=O)c2cc(F)cc3[nH]cnc23)C1,test_scaffolds
CCC(=O)NCC(=O)Nc1nc(-c2cccc3ccccc23)cs1,test_scaffolds
CC(Oc1ccccc1C#N)C(=O)N1CCCC(C(=O)N(C)C)C1,test_scaffolds
CC(=O)NC(C(=O)N1CCCC(C(=O)N(C)C)C1)C1CCCC1,test_scaffolds
CN(C)C(=O)C1CCCN(C(=O)Cc2noc3ccccc23)C1,test_scaffolds
Cc1cc(C)nc(SCC(=O)N2CCCC(C(=O)N(C)C)C2)n1,test_scaffolds
Cc1ccccc1OCC(=O)N1CCCC(C(=O)N(C)C)C1,test_scaffolds
O=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)C1CCCO1,test_scaffolds
CC(=O)c1cccc(OCC(=O)N2CCCC(C(=O)N(C)C)C2)c1,test_scaffolds
CCC(=O)Nc1ccc(O)c(C(=O)NC(C)c2cc(C)oc2C)c1,test_scaffolds
CC(CC(=O)NC1CCCN(S(C)(=O)=O)C1)C1CC1,test_scaffolds
COc1cc(NC(=O)c2cc(C)no2)ccc1N1CCOC1=O,test_scaffolds
O=C(Nc1ccc(Oc2cccc3cccnc23)cc1)c1csnn1,test_scaffolds
Cc1cc(CNC(=O)C2CCC(=O)N2)ccc1Oc1ccc(F)cc1,test_scaffolds
CCCOc1ncccc1CNC(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
CCC(=O)NCC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)c1nccc2ccccc12,test_scaffolds
Cc1nc2ccccc2c(=O)n1CCCC(=O)N(C)C1CC1,test_scaffolds
C=CCNc1nc(C2=CN=C(C(=O)N3CCCC3)C2)cs1,test_scaffolds
CCOC(=O)C1=C(C)C(C(=O)OCC(=O)N2CCCCC2)C(C)=N1,test_scaffolds
COc1ccc(C(C)(C)CNc2ncccn2)cc1,test_scaffolds
CC(C)(C)NC(=O)COc1ccc(OCC2CC2)cc1,test_scaffolds
CCC(CC)N(C)C(=O)CSc1nnnn1C1CCCC1,test_scaffolds
CC1(C)Cc2cccc(OCC(=O)Nc3c[nH]ccc3=O)c2O1,test_scaffolds
COC(=O)C1=C(C)N=C(C(=O)N2CCCC(C)C2)C1C,test_scaffolds
CC1=C(C(=O)OC(C)C)C(C)C(C(=O)N2CCCC(C)C2)=N1,test_scaffolds
CCC(=O)NCC(=O)Nc1nc(-c2ccccc2)c(C(C)C)s1,test_scaffolds
COC(=O)C(C)CN(C)C(=O)c1cc(-c2cccnc2)on1,test_scaffolds
COC(=O)C(C)CN(C)C(=O)c1cc2ccc(C)cc2nc1C,test_scaffolds
CC1=NC(c2ccccc2)=CC1C(=O)NC1CCCC1,test_scaffolds
CCOC(=O)C1=C(C)N=C(C(=O)N2CCC(C)CC2)C1C,test_scaffolds
CCN1CC(C(=O)NCCNc2ncc(Cl)cc2Cl)CC1=O,test_scaffolds
CCOC(=O)C1=C(C)N=CC1c1cc(OC)ccc1OC,test_scaffolds
COc1ccc2c(c1)N=C1C(=O)N=C(NC(=O)c3ccccc3)N=C12,test_scaffolds
COc1cccc2c1C1=NC(NC(=O)c3ccccc3)=NC(=O)C1=N2,test_scaffolds
CC1CCC(C(N)=O)CN1C(=O)c1cc(F)cc2[nH]cnc12,test_scaffolds
Cc1nc(-c2c[nH]c(C(=O)N3CC(C(N)=O)CCC3C)c2)cs1,test_scaffolds
CCN1CC(C(=O)NCCNc2ncccc2C(F)(F)F)CC1=O,test_scaffolds
O=C1CCC(C(=O)NC2CCCc3c2cnn3Cc2ccccc2)N1,test_scaffolds
COc1ccc(CNC(=O)NCc2c(C)cc(C)cc2C)cc1OC,test_scaffolds
COc1cccc(CNC(=O)NCc2cccc(Br)c2)c1,test_scaffolds
O=C(NCc1cccc(Br)c1)NCc1ccccc1F,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(Br)c2)cc1,test_scaffolds
CCOc1ccccc1-c1csc(NC(=O)CNC(=O)CC)n1,test_scaffolds
COc1ccccc1CN(CCO)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
COc1ccccc1C(=O)N(CC1=CC=CC2N=CC=C12)C1CC1,test_scaffolds
CCN1CC(C(=O)N2CCN(c3ncccc3Cl)CC2)CC1=O,test_scaffolds
O=C(c1cccc(F)c1)N(CC1=CC=CC2N=CC=C12)C1CC1,test_scaffolds
O=C(c1cccc(Cl)c1)N(CC1=CC=CC2N=CC=C12)C1CC1,test_scaffolds
COc1ccc(C(=O)N(CC2=CC=CC3N=CC=C23)C2CC2)cc1,test_scaffolds
O=C(Cc1cccs1)N(CC1=CC2=CC=NC2C=C1)C1CC1,test_scaffolds
O=C(c1c(F)cccc1Cl)N(CC1=CC=CC2N=CC=C12)C1CC1,test_scaffolds
COC(=O)c1ccc(OC(C)C)c(NC(=O)NC2CC2)c1,test_scaffolds
COc1cccc(C(=O)N(CC2=CC=CC3N=CC=C23)C2CC2)c1,test_scaffolds
O=C(NC1=CC2N=CC=C2C=C1)c1cccc(-n2cccc2)c1,test_scaffolds
O=C(NC1=CC2N=CC=C2C=C1)c1cc(-n2cccc2)ccc1Cl,test_scaffolds
O=C(NC1=CC2N=CC=C2C=C1)c1csc(NCC2CCCO2)n1,test_scaffolds
O=C(COc1ccc2c(c1)NC1CCCN1C2=O)Nc1nncs1,test_scaffolds
CSc1nnc2nc3c(c(=O)n12)=C1CCCCCC1S3,test_scaffolds
Cc1ncc(CN(C)C(=O)NCCCOc2ccc(F)cc2)s1,test_scaffolds
O=C(Nc1cc(C2CC2)n[nH]1)c1cccn(Cc2ccccc2)c1=O,test_scaffolds
O=C(CCc1ccccc1)N1CCN(C2=NC=NC3=NC=NC32)CC1,test_scaffolds
CCN1CC(C(=O)NCCNc2ncccc2C#N)CC1=O,test_scaffolds
C#CCOc1ccc(CCNC(=O)Nc2ccc(C#N)cc2)cc1,test_scaffolds
CC(NC(=O)Nc1nccs1)C(=O)N1CCCC1,test_scaffolds
CCOC(=O)c1ccc(N2CCCN(C(=O)NC3CC3)CC2)nc1,test_scaffolds
O=C(NCCc1cccc(O)c1)Nc1ccc(F)cc1,test_scaffolds
CCCC(=O)N1CCC(C(=O)Nc2cnc(C(C)(C)C)nc2)CC1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2cnc(C(C)(C)C)nc2)c1,test_scaffolds
CC(C(=O)NC1=CC2=CC=NC2C=C1)N1Cc2ccccc2C1=O,test_scaffolds
CC(C)C(C(=O)NC1=CC2=CC=NC2C=C1)N1Cc2ccccc2C1=O,test_scaffolds
CC(NC(=O)c1cccs1)C(=O)Nc1cnc(C(C)(C)C)nc1,test_scaffolds
CC(C)(C)c1ncc(NC(=O)c2ccc3c(c2)OCCCO3)cn1,test_scaffolds
O=C1N=CN=C2c3c(nc(C4CCCCC4)c4c3CCC4)SC12,test_scaffolds
Cn1c(SCC(=O)C2=NC=CC2)nnc1-c1ccco1,test_scaffolds
Cc1cccc(Cn2cccc(C(=O)N(C)CC3CCCO3)c2=O)c1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1ccnn1CC1CCOC1,test_scaffolds
Cc1cnn(CC2CC2)c1NC(=O)c1nc(-c2cccs2)oc1C,test_scaffolds
Cc1cc(C)c(C)c(C(=O)NCc2snnc2C)c1C,test_scaffolds
Fc1ccccc1-n1nc(-c2ccccc2)nc1CCn1cnnn1,test_scaffolds
Cc1ccc(C2CCCN2C(=O)Cn2cnnn2)cc1C,test_scaffolds
CN1CC(NC(=O)Nc2nnc(C(C)(C)C)s2)CC1=O,test_scaffolds
Cc1nc2c(NCCSc3cnn[nH]3)ncnc2o1,test_scaffolds
CCOC(=O)C1=C(C)C(C(=O)N(Cc2noc(C)n2)C(C)C)C(C)=N1,test_scaffolds
CCN(Cc1noc(CC(C)C)n1)c1nc(C)nc2oc(C)nc12,test_scaffolds
CC(CNC(=O)CNC(=O)NC1CCCCC1)Cn1cccn1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)C1CC1c1ccccc1C(F)(F)F,test_scaffolds
O=C(COC(=O)C1=NC=CC1)Nc1cccc2ccccc12,test_scaffolds
CC(=O)N1CCc2cc(C(=O)C(C)OC(=O)C3=NC=CC3)ccc21,test_scaffolds
COC(=O)C1=C(CC(=O)N2CCCCCC2)N=C(C(C)=O)C1C,test_scaffolds
CCCCC1CCC(C(=O)N2CC(C(N)=O)CCC2C)CC1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)c3cc(Cl)c[nH]c3=O)CC2)c1,test_scaffolds
C1=NC2=NC=NC(c3csc4ccccc34)C2=N1,test_scaffolds
Cc1nc(N(C)Cc2nc(-c3ccncc3)no2)c2ccsc2n1,test_scaffolds
Cc1cccc(CC(C)NC2=NC=NC3=NC=NC32)n1,test_scaffolds
COc1ccnc(CN(C)c2nc(C)nc3oc(C)nc23)c1,test_scaffolds
CC1=NC(c2ccc(CN(C)Cc3cccnc3)cc2)=NC(=O)C1C,test_scaffolds
CCCCc1cn(CC2CCN(C(=O)C3CCC3)CC2)nn1,test_scaffolds
Cc1cc(C)n(CCCNc2ncc(C)c(-c3cnn(C)c3)n2)n1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N3CCCC3C(N)=O)cc2c1,test_scaffolds
Cc1cc(C)n(CCC(=O)NCc2cnc3c(C)cccn23)c(=O)n1,test_scaffolds
CCC(C)N(Cc1ccncc1)C(=O)CNC(=O)c1ccccc1,test_scaffolds
Cc1ccccc1OC(=O)CCCn1nnc(-c2ccccc2)n1,test_scaffolds
O=C(CC1C(=O)Nc2ccccc21)NC1CCc2ccccc21,test_scaffolds
COc1ccc(C(=O)Nc2ccc3nc[nH]c(=O)c3c2)cc1,test_scaffolds
CC1=CC(C)=NC(=O)C1CNC(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
COc1ccc(Cl)cc1NCC(=O)NCCc1ccccn1,test_scaffolds
O=C1N=CC(C(=O)N(CC#Cc2ccccc2)C2CCCC2)=N1,test_scaffolds
Cc1nc2c(NCCc3cccc(Cl)c3)ncnc2o1,test_scaffolds
CCC(OC)C(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
Cc1cnc(NCCCn2cccn2)nc1-c1cnn(C)c1,test_scaffolds
CCOC(=O)c1c[nH]c(NC(=O)N2CCC(n3nc(C)cc3C)C2)n1,test_scaffolds
CCCCc1cn(CC2CCCN(C(=O)C3N=C(C)C=C3C)C2)nn1,test_scaffolds
Cc1nc(N2CCOCC2Cc2ccccc2)c2nc(C)oc2n1,test_scaffolds
Cc1cc(C)c(C)c(C(=O)NCCSc2ncn[nH]2)c1C,test_scaffolds
Cc1ccc(Oc2nc(-c3ccncc3)nc3ccccc23)cn1,test_scaffolds
CC(C)OCc1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
O=C1CCCN1CCCS(=O)(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
O=S(=O)(Cc1noc(C2CC2)n1)c1ccc2ccccc2n1,test_scaffolds
O=S(=O)(CCCOCC(F)(F)F)c1ccc2ccccc2n1,test_scaffolds
CC(C(=O)N(C)C)S(=O)(=O)c1nc(-c2ccccc2)cs1,test_scaffolds
CC(C)CNC(=O)CS(=O)(=O)c1nc(-c2ccccc2)cs1,test_scaffolds
Cn1ccnc1S(=O)(=O)Cc1cccc(C(=O)N2CCCCC2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)CS(=O)(=O)c1ncccc1Cl,test_scaffolds
O=C(CS(=O)(=O)c1ncccc1Cl)Nc1ccccc1Cl,test_scaffolds
COc1ccc(Cl)cc1NCC(=O)NC(C)C1CCCO1,test_scaffolds
CC(=O)c1ccc(-n2c(C)cn(CC(=O)NC(C)C)c2=O)cc1,test_scaffolds
Cc1c(C(=O)NCCc2cccc(O)c2)oc2ccccc12,test_scaffolds
Cc1noc(CCCC(=O)NCCc2cccc(O)c2)n1,test_scaffolds
Nc1nccnc1C(=O)NCCc1cccc(O)c1,test_scaffolds
O=C(NCCc1cccc(O)c1)c1ccc(-c2cnco2)cc1,test_scaffolds
Cc1ccc(-c2nc(CS(=O)(=O)c3nccn3C3CC3)co2)cc1,test_scaffolds
Cn1ccnc1C(O)CNC(=O)CC12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1cnccc1-n1nc(-c2ccccc2)nc1CCN1CCCC1=O,test_scaffolds
CC(Cc1ccccn1)NC1=NC=NC2=NC=NC21,test_scaffolds
CC(C)N1CC(NC(=O)Nc2nnc(C(C)(C)C)s2)CC1=O,test_scaffolds
Cc1nc(NCCc2cccs2)c2nc(C)oc2n1,test_scaffolds
O=C(CS(=O)(=O)c1nccs1)NC1CCCC1,test_scaffolds
CCc1noc(CS(=O)(=O)c2nccs2)n1,test_scaffolds
O=C(CS(=O)(=O)c1nccs1)N1CCc2ccccc2C1,test_scaffolds
CCN1CC(NC(=O)Nc2nnc(C(C)(C)C)s2)CC1=O,test_scaffolds
CCC1=NC(=O)C2(CCN(C3=NC=NC4=NC=NC43)CC2)N1,test_scaffolds
COCCN(Cc1ccncc1)c1nc(C)nc2sccc12,test_scaffolds
Cc1ccnc(CC(C)N(C)C(=O)C2C=CC=N2)c1,test_scaffolds
CCCN(Cc1cccnc1)C(=O)c1cc2ccccc2oc1=O,test_scaffolds
Cc1ccnc(CC(C)N(C)Cc2cc(C)n(-n3cnnc3)c2C)c1,test_scaffolds
Cc1ccc(-c2cn(CC3CCN(c4ccnc(N)n4)CC3)nn2)cc1,test_scaffolds
CC(O)(c1ccccc1)c1nc(-c2ccccc2)nn1-c1ccccn1,test_scaffolds
Cc1nc(NC(C)c2ccccc2-n2cccn2)c2nc(C)oc2n1,test_scaffolds
Cc1ccnc(-n2nc(-c3ccccc3)nc2C2(C(N)=O)CC2)c1,test_scaffolds
Cc1nnc(SCC(=O)NCc2nc(C(C)(C)C)cs2)s1,test_scaffolds
Cc1nc(N2CCCC2c2nc(C(C)C)no2)c2ccsc2n1,test_scaffolds
Cc1nc2c(NCC(C)N(C)c3ccccc3)ncnc2o1,test_scaffolds
Cc1ccc(C(N)=O)cc1NCC(=O)NCc1ccco1,test_scaffolds
CCc1noc(CNc2ccc(C(=O)Nc3ccccc3)cc2)n1,test_scaffolds
CCCc1noc(CNc2ccc(C(=O)Nc3ccccc3)cc2)n1,test_scaffolds
Cc1cnn(CCc2nc3sc4c(c3c(=O)[nH]2)CCCCC4)c1,test_scaffolds
O=c1[nH]c(CCn2nnc3ccccc32)nc2ccccc12,test_scaffolds
Cc1ccc(-c2cc3nc(CCn4nccn4)[nH]c(=O)c3s2)cc1,test_scaffolds
O=C(NCC1Nc2ccccc2S1)c1ccc2[nH]cnc2c1,test_scaffolds
O=C(NC=C1CN2CC=CC=C2N1)c1n[nH]c2ccccc12,test_scaffolds
CC1=C2N=C(COC(=O)c3[nH]nc4ccccc34)CC(=O)N2C=CC1,test_scaffolds
CCN(C(=O)CCSc1nnnn1C)c1cccc2ccccc12,test_scaffolds
O=C(c1n[nH]c2ccccc12)N(CC1CC=CO1)C1CC1,test_scaffolds
O=C(c1cc2ccccc2oc1=O)N1CCCC1C1=NC=CC1,test_scaffolds
O=C(c1cncc(Br)c1)N1CCCC1C1=NC=CC1,test_scaffolds
O=C(c1ccc(-c2cccs2)[nH]c1=O)N1CCc2sccc2C1,test_scaffolds
CC1=NC(=O)C(CC(=O)NC2CCCCC2C)C(C)=N1,test_scaffolds
CC1=NC(=O)C(CC(=O)Nc2ccc(C)c3ncccc23)C(C)=N1,test_scaffolds
CC1=NC(=O)C(CC(=O)N2CCN(c3ccccc3)CC2)C(C)=N1,test_scaffolds
CC1=NC(=O)C(CC(=O)NC2CCCC(C)C2)C(C)=N1,test_scaffolds
CC1=NC(c2cccc(NC(=O)Cc3ccc(C)cc3)c2)=NC(=O)C1,test_scaffolds
CC1=NC(c2cccc(NC(=O)C(C)(C)c3ccccc3)c2)=NC(=O)C1,test_scaffolds
COc1ccccc1CC(=O)Nc1cccc(C2=NC(=O)CC(C)=N2)c1,test_scaffolds
CC1=NC(c2cccc(NC(=O)Cc3cccc(F)c3)c2)=NC(=O)C1,test_scaffolds
CC1=NC(c2cccc(NC(=O)Cc3ccc(F)cc3)c2)=NC(=O)C1,test_scaffolds
CCn1ccnc1S(=O)(=O)Cc1csc(C2CCCC2)n1,test_scaffolds
CC1Cc2ccccc2N1C(=O)C(C)S(=O)(=O)c1ccc(O)cc1,test_scaffolds
CCN(C(=O)c1nc(C)n(-c2ccccc2Cl)n1)C1CCCC1,test_scaffolds
O=S(=O)(Cc1cccc2ccccc12)c1ccc(O)cc1,test_scaffolds
Cn1cc(C2CC2C(=O)Oc2cccc(C(=O)NC3CC3)c2)cn1,test_scaffolds
C=CCN(C(=O)c1ccc(-c2cccs2)[nH]c1=O)C1CCCC1,test_scaffolds
CCCN(C)c1ccc(C(=O)N2CCC(C(=O)NC3CC3)CC2)cc1,test_scaffolds
CCCN(C)c1ccc(C(=O)Nc2c3c(nn2C)CCC3)cc1,test_scaffolds
CCCN(C)c1ccc(C(=O)N(C)Cc2cscn2)cc1,test_scaffolds
CCC1=NC(c2cccc(NC(=O)c3ccccn3)c2)=NC(=O)C1,test_scaffolds
CC1=NC(c2ccncc2)=NC(=O)C1CC(=O)N(C)C1CCCCC1,test_scaffolds
CC(=O)N(C)c1nc(COC(=O)C2CC3CCC2C3)cs1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)CCc1c(C)noc1C,test_scaffolds
CC(C)N1CC(C(=O)NC(C)(C)c2noc(C(C)(C)C)n2)CC1=O,test_scaffolds
CCN1CC(C(=O)NC(C)(C)c2noc(C(C)(C)C)n2)CC1=O,test_scaffolds
CC1=NC(=O)C(CC(=O)NCc2ccc(-n3cccn3)cc2)C(C)=N1,test_scaffolds
C1=CN=C(C2CCCN2Cc2nnnn2Cc2ccccc2)C1,test_scaffolds
CC1CC=C(CN(CCc2cccs2)Cc2cc(=O)[nH]c(=O)[nH]2)O1,test_scaffolds
Cc1ccc(C#N)cc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
O=C(NC1N=CCN1Cc1ccccc1)c1ccc2[nH]cnc2c1,test_scaffolds
CN(C)C(=O)c1cccc(CSc2nnc(C3=NC=CC3)o2)c1,test_scaffolds
COc1ccc(C(=O)NCCn2cnc3ccccc32)c(OC)c1,test_scaffolds
COC(C)C(=O)Nc1cccc(NC(=O)NCCc2ccccc2)c1,test_scaffolds
Nc1c(Br)cccc1C(=O)OCc1noc(C2CC2)n1,test_scaffolds
COC(C(=O)OCC(=O)N(C)C1CC1)c1ccccc1,test_scaffolds
COC(=O)NCC(=O)Nc1ccc2nc(C3CC3)sc2c1,test_scaffolds
Cc1cc(C(=O)N=c2[nH]c3cc(Cl)ccc3n2C)no1,test_scaffolds
CC(OCC1CCCO1)C(=O)N=c1[nH]c2cc(Cl)ccc2n1C,test_scaffolds
CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccnc(NC2CC2)c1,test_scaffolds
O=C(NCCC1=C2C=CC(F)C=C2N=C1)c1ccc2[nH]nnc2c1,test_scaffolds
O=C(OC1CCOC1=O)c1ccc(NC2CC2)nc1,test_scaffolds
N#Cc1ccsc1NC(=O)COC(=O)c1ccc(NC2CC2)nc1,test_scaffolds
O=C(OCc1cc(Cl)c2c(c1)OCO2)c1ccc(NC2CC2)nc1,test_scaffolds
O=S(=O)(c1ccc(F)cc1)N1CCC(n2cncn2)CC1,test_scaffolds
Cc1nccc(C(=O)Nc2ccc(Cn3cnc4ccccc43)cc2)n1,test_scaffolds
O=C1NCCCC1Nc1nc(-c2ccccc2)nc2ccccc12,test_scaffolds
NC(=O)COc1cccc(CN2CCOc3ccccc32)c1,test_scaffolds
O=C(CCn1c(=O)oc2ccccc21)OCC(=O)C1=NC=CC1,test_scaffolds
O=C1N=C(CN2C(=O)CNc3ccccc32)N=C2c3ccccc3OC12,test_scaffolds
C#CCOC(=O)c1ccc(-n2c(C)c[nH]c2=O)cc1,test_scaffolds
CC1OC2=NC=NC(=O)C2=C1C(=O)NC(C)c1cccc2ccccc12,test_scaffolds
Cc1c[nH]c(=O)n1-c1ccc(C(=O)OCCOC(C)(C)C)cc1,test_scaffolds
CC1=NC(=O)C(CCC(=O)NCc2nc3ccccc3s2)C(C)=N1,test_scaffolds
O=C(NCC1=NC(c2cccs2)OC1)c1ccc2[nH]nnc2c1,test_scaffolds
CCOC(=O)C1=C(C)C(C(=O)Cn2cnc(C#N)n2)=NC1C,test_scaffolds
CC1=NC(=O)C(CCC(=O)NC(C2CC2)C2CC2)C(C)=N1,test_scaffolds
CC(c1cccc(Cl)c1)N1CCN(C(=O)CC(F)(F)F)CC1,test_scaffolds
FC(F)(F)Oc1ccc(CSc2nnc(C3=NC=CC3)o2)cc1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2nc(C)n(-c3ccccc3Cl)n2)o1,test_scaffolds
CCCn1c(SCCC(=O)Nc2ccc(F)cc2)n[nH]c1=O,test_scaffolds
O=C(Nc1ccc2oc(=O)[nH]c2c1)c1ccc(N2CCOCC2)cc1,test_scaffolds
CN(CCC#N)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
CN(CC1CC=CO1)C(=O)CSc1nc(C2CCCC2)n[nH]1,test_scaffolds
CC(=O)N1CCN(C(C)c2ccc(OC(F)F)cc2)CC1,test_scaffolds
Cc1nc(CN2CCSc3ccccc32)oc1C,test_scaffolds
Fc1cc(CSc2nnc(C3=NC=CC3)o2)c2ncccc2c1,test_scaffolds
C1=NC2=NC=NC2C(N2CCOC(c3ccccc3)C2)=N1,test_scaffolds
O=C(Nc1cn[nH]c1)c1ccc(N2CCOCC2)cc1,test_scaffolds
CNc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1,test_scaffolds
Cc1cc(NC(=O)C(Sc2ccc(O)cc2)C(C)C)no1,test_scaffolds
O=C(CC1CC2CCC1C2)N1CCN(C(=O)CC(F)(F)F)CC1,test_scaffolds
CCCCc1cc(NC(=O)c2ccc3c(c2)OCO3)[nH]n1,test_scaffolds
CCCCc1cc(NC(=O)Cn2c(=O)n(CC)c3ccccc32)[nH]n1,test_scaffolds
CCCCc1cc(NC(=O)CNC(=O)C2CCCC2)[nH]n1,test_scaffolds
CCCCc1cc(NC(=O)c2ccc(Cn3ccnc3)cc2)[nH]n1,test_scaffolds
CCOc1ccc2c(c1)CN(C(=O)c1cn3cccnc3n1)CC2,test_scaffolds
CC(Oc1ccccc1)C(=O)N(C)CC1CCCC1,test_scaffolds
Cc1cc(=O)c(C(=O)N(C)CC2CCCC2)nn1-c1ccccc1,test_scaffolds
CN(CC1CCCC1)C(=O)COc1ccc(C(N)=O)cc1,test_scaffolds
Cn1c(=NC(=O)CCCn2cncn2)[nH]c2cc(Cl)ccc21,test_scaffolds
O=C(NC1CCCNC1=O)C1CCCN(C(=O)Cc2ccccc2)C1,test_scaffolds
Cc1ccc(OCc2ccc(C(=O)NC3CCCNC3=O)o2)c(C)c1,test_scaffolds
COc1ccc(-c2cnc(CCC(=O)C(C#N)c3ccccn3)o2)cc1,test_scaffolds
NC(=O)COC(=O)c1oc2ccccc2c1CSc1ncccn1,test_scaffolds
O=C1CC(CCNC(=O)c2ncccc2N2CCCCC2)=NC=N1,test_scaffolds
O=C(C1CCCO1)N1CCN(Cc2nnc(C3CC3)o2)CC1,test_scaffolds
CN(C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1)C1CC1,test_scaffolds
CN(C(=O)CN1CCN(Cc2cccc(Cl)c2)CC1)C1CC1,test_scaffolds
Clc1cccc(CN2CCN(CCn3cccn3)CC2)c1,test_scaffolds
CN(C(=O)CN1CCN(Cc2c(F)cccc2Cl)CC1)C1CC1,test_scaffolds
CN(C(=O)CN1CCN(C(=O)c2ccc(Cl)cc2)CC1)C1CC1,test_scaffolds
CCc1ccc(C(=O)N2CCN(CC(=O)N(C)C3CC3)CC2)cc1,test_scaffolds
CCCN(CCn1cccn1)CC1COc2ccccc2O1,test_scaffolds
Cc1csc(N2CCN(CCCN3CCCC3=O)CC2)n1,test_scaffolds
CN(C(=O)CN1CCN(Cc2ccc(F)cc2Cl)CC1)C1CC1,test_scaffolds
CCOc1ccccc1C(=O)N1CCN(CC(=O)N(C)C2CC2)CC1,test_scaffolds
COc1cc(C(=O)N2CCN(CC(=O)N(C)C3CC3)CC2)ccc1C,test_scaffolds
Cc1ccc(C(=O)N2CCN(CC(=O)N(C)C3CC3)CC2)cc1F,test_scaffolds
Cc1nc(CN2CCCC(c3ccn[nH]3)C2)oc1C,test_scaffolds
Clc1ccc(C2CN(CCn3cccn3)CCO2)cc1,test_scaffolds
Cc1nc(CN2CCN(C(=O)CCC3CCCCC3)CC2)oc1C,test_scaffolds
O=C1CC(C2CCN(C(=O)CC3CCc4ccccc43)CC2)=NC=N1,test_scaffolds
CC1(C(=O)N2CCCC(C3=NC=NC(=O)C3)C2)CCCCO1,test_scaffolds
COc1nc2ccccc2nc1CCC(=O)NCC1=NC=NC(=O)C1,test_scaffolds
Nc1nc(COC(=O)c2cccc3c2OCCO3)nc2ccccc12,test_scaffolds
CN(CC1CC=CO1)C(=O)c1n[nH]c2ccccc12,test_scaffolds
COc1ccc2c(c1)CN(C(=O)NCc1ccccc1)CC2,test_scaffolds
CCN(CCNC(=O)N(C)Cc1ccccn1)c1cccc(C)c1,test_scaffolds
O=C(NCCCOC1CCCC1)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CN(Cc1ccccn1)C(=O)NCc1cnn(-c2ccccc2)c1,test_scaffolds
CCN(CC(=O)N1CCN(Cc2ccsc2)CC1)CC(C)C#N,test_scaffolds
CCN(CC(=O)N(C1CCCC1)C1CC1)CC(C)C#N,test_scaffolds
C=CCNC(=O)NCc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
O=C(NCCCO)NCc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CCC(CO)NC(=O)NCc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
O=C(NC1CCN(CC(F)(F)F)C1)N1CCC1,test_scaffolds
CN(CCOc1ccccc1)C(=O)NC1CCN(CC(F)(F)F)C1,test_scaffolds
NC(=O)C1CCN(C(=O)NC2CCN(CC(F)(F)F)C2)CC1,test_scaffolds
CC1CCCN(C(=O)NC2CCN(CC(F)(F)F)C2)C1,test_scaffolds
CC1CC(C)CN(C(=O)NC2CCN(CC(F)(F)F)C2)C1,test_scaffolds
NC(=O)COC(=O)C1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
CC(CC(=O)N1CCN(C(=O)Nc2ccc(F)cc2)CC1)C1CC1,test_scaffolds
CN(C)C(=O)CCNC(=O)C1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
CC1CC1C(=O)Nc1ccc(F)cc1C(=O)Nc1nncs1,test_scaffolds
NC(=O)c1ccc(OCC(=O)N2CCCC2C2CCCCC2)cc1,test_scaffolds
CCN(C(=O)c1ccc[nH]1)C(C)c1ccc(F)cc1,test_scaffolds
O=C1CCC(C(=O)Nc2ccc3[nH]c(-c4ccco4)nc3c2)N1,test_scaffolds
CN(c1ccc(NC(=O)C2CCC(=O)N2)cc1F)C1CCCCC1,test_scaffolds
CCOC(C)C(=O)Nc1ccc(NC(=O)c2cnoc2C)cc1,test_scaffolds
O=C(NCc1ccco1)C1CCCN1C(=O)c1ccc[nH]1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccc(C(N)=O)cc2)s1,test_scaffolds
CC(C)(C)c1nnc(NC(=O)COc2ccc(C(N)=O)cc2)s1,test_scaffolds
O=C1CCC(C(=O)Nc2ccccc2Oc2cccc(F)c2)N1,test_scaffolds
O=C(Nc1cccnc1N1CCCCC1)c1ccc[nH]1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NC(c1ccccc1)C(F)(F)F,test_scaffolds
CC(=O)NC1(C(=O)NCCC(=O)NC2CCCC2)CCC(C)CC1,test_scaffolds
Cc1cccc(C)c1Oc1ccccc1NC(=O)C1CCC(=O)N1,test_scaffolds
Cc1ccc(CN(C(=O)COc2ccc(C(N)=O)cc2)C(C)C)s1,test_scaffolds
Cc1ccc2nc(SCc3cn4ccsc4n3)n(C)c(=O)c2c1,test_scaffolds
COCC(=O)NC1(c2ccc(OC)cc2)CCCC1,test_scaffolds
Cc1ccc(-c2cc(C(=O)NCCc3nc(C)no3)on2)cc1,test_scaffolds
Cc1noc(CCNC(=O)c2ccc(=O)n(Cc3ccccc3)n2)n1,test_scaffolds
Cc1noc(C(C)NC(=O)Cn2c(C)cc3ccccc32)n1,test_scaffolds
Cc1noc(C(C)NC(=O)c2cc(-c3ccco3)nc3ccccc23)n1,test_scaffolds
CC(=O)N1CCc2cc(C(=O)N3c4ccccc4CC3C(N)=O)ccc21,test_scaffolds
Cc1nc2cc(O)nn2c(C)c1CCC(=O)NCc1ccco1,test_scaffolds
Cc1nc2cc(O)nn2c(C)c1CCC(=O)NCCc1ccccc1,test_scaffolds
NC(=O)C1Cc2ccccc2N1S(=O)(=O)c1ccc2c(c1)CCC2,test_scaffolds
COc1ccccc1S(=O)(=O)N1c2ccccc2CC1C(N)=O,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N2c3ccccc3CC2C(N)=O)c1,test_scaffolds
CC(C)=CC1C(C(=O)NCCc2nc(C)no2)C1(C)C,test_scaffolds
Cc1ccc2nc(C)c(C(=O)NC(C)CC#N)cc2c1,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)N(CC1CCOC1)C1CC1,test_scaffolds
Cc1cc(C(=O)Nc2cnc(C(C)(C)C)nc2)c2c(=O)[nH]n(C)c2n1,test_scaffolds
COc1ccc2oc(C)c(C(=O)Nc3cnc(C(C)(C)C)nc3)c2c1,test_scaffolds
CC(C(=O)N(C)CC(=O)Nc1cnc(C(C)(C)C)nc1)n1cccn1,test_scaffolds
CC(C)(C)c1ncc(NC(=O)CNC(=O)NCc2ccco2)cn1,test_scaffolds
Cc1noc(C(C)NC(=O)c2[nH]c3ccccc3c2Cl)n1,test_scaffolds
NC(=O)C1Cc2ccccc2N1C(=O)c1ccc2ccccc2n1,test_scaffolds
NC(=O)c1ccnc(NCCOc2ccc(Cl)cc2)c1,test_scaffolds
Nn1c(SCc2cccc3c2OCCO3)nnc1C(F)(F)F,test_scaffolds
C=CCn1c(C)nnc1SCc1cccc2c1OCCO2,test_scaffolds
c1cc(CSc2ncnc3ccsc23)c2c(c1)OCCO2,test_scaffolds
Cc1cc2nnc(SCc3cccc4c3OCCO4)n2c(C)n1,test_scaffolds
Cc1cc(=O)[nH]c(-c2ccc(NC(=O)c3ccccn3)cc2)n1,test_scaffolds
Cc1cc(=O)[nH]c(-c2ccc(NC(=O)c3cnccn3)cc2)n1,test_scaffolds
Cc1noc(C)c1CN1c2ccccc2CC1C(N)=O,test_scaffolds
COc1ccc(C2(NC(=O)Nc3nncs3)CCCC2)cc1,test_scaffolds
Cc1noc(CCNC(=O)NCCc2ccccc2)n1,test_scaffolds
NC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc2cccnc12,test_scaffolds
CC(CC#N)NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCC2,test_scaffolds
Cc1noc(C(C)NC(=O)CCC(=O)c2ccc3c(c2)CCC3)n1,test_scaffolds
Cc1c(C2CC2)n[nH]c1NC(=O)c1cc(C2CC2)n(C(C)(C)C)n1,test_scaffolds
CCN(Cc1nnnn1C1CC1)C(C)c1cc2ccccc2o1,test_scaffolds
CCN(Cc1noc(C)n1)C(C)c1cc2ccccc2o1,test_scaffolds
Cc1ccnc(NC(=O)CCc2c(C)nc3cc(O)nn3c2C)c1,test_scaffolds
Cc1cccnc1NC(=O)CCc1c(C)nc2cc(O)nn2c1C,test_scaffolds
Cc1nc2cc(O)nn2c(C)c1CCC(=O)Nc1ccccn1,test_scaffolds
Cc1nc2cc(O)nn2c(C)c1CCC(=O)Nc1ccccc1O,test_scaffolds
Cn1cc(C2CC2C(=O)N=c2[nH]c3ccccc3[nH]2)cn1,test_scaffolds
CC(=O)c1ccccc1NC(=O)C1CC1c1cnn(C)c1,test_scaffolds
CC(OC(=O)CNC(=O)CC(C)(C)C)c1cnc2ccccc2c1,test_scaffolds
CC(OC(=O)CN(C)S(C)(=O)=O)c1cnc2ccccc2c1,test_scaffolds
CCCOCC(=O)OC(C)c1cnc2ccccc2c1,test_scaffolds
Cc1nnc(SCc2nn(-c3ccc(F)cc3)c3c2CCC3)n1N,test_scaffolds
CC(C)Cn1c(CCC(N)=O)nnc1SC1CCCCC1,test_scaffolds
C1CCC(Sc2nnc(N3CCOCC3)s2)CC1,test_scaffolds
CCN(CC(C)C#N)C(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
CN(CC(F)(F)F)C(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
CCCCN(CC)C(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
Cn1cc(C2CC2C(=O)Nc2ccccc2SCC(N)=O)cn1,test_scaffolds
Cn1cc(C2CC2C(=O)Nc2ccccc2OC(F)(F)F)cn1,test_scaffolds
O=C(N=c1[nH]nc(-c2ccccn2)[nH]1)C1CCCc2ccccc21,test_scaffolds
CN(CC(=O)Nc1ccc(N2CCCC2)nc1)c1ccccc1,test_scaffolds
Cn1ccnc1SCC(=O)Nc1ccc2oc(C3CC3)nc2c1,test_scaffolds
Cn1cc(C2CC2C(=O)Nc2ccc3oc(C4CC4)nc3c2)cn1,test_scaffolds
O=C(NCc1cccnc1OC1CCCC1)c1ccc2c(c1)COC2,test_scaffolds
O=C(Nc1cc(Cl)ccc1-n1cccn1)c1ccc2c(c1)COC2,test_scaffolds
COc1ccc(NC(=O)c2ccc3c(c2)COC3)c2cccnc12,test_scaffolds
O=C(CNC(=O)C1(c2cccc(F)c2)CCC1)Nc1ccc(F)cc1,test_scaffolds
Cc1nc(C)c(CCC(=O)NCC(=O)Nc2ccc(F)cc2)c(=O)[nH]1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)NCC(=O)Nc1ccc(F)cc1,test_scaffolds
COc1ccc(Cl)c(NCC(=O)NCc2ccco2)c1,test_scaffolds
COc1cccc(CN(CCC#N)CC2CCCO2)c1,test_scaffolds
COc1cccc(CN(CC2CCCO2)S(N)(=O)=O)c1,test_scaffolds
CCSc1cc(C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)ccn1,test_scaffolds
Cn1c(=O)n(C)c2cc(NC(=O)CCc3nc4ccccc4[nH]3)ccc21,test_scaffolds
CCCCn1nccc1NC(=O)NCCc1ccccn1,test_scaffolds
COc1cccc(CN(CC2CCCO2)C(=O)NC(C)C)c1,test_scaffolds
CCOc1ccc(NC(=O)NCC2CCCO2)c(C(F)(F)F)c1,test_scaffolds
CCOc1ccc(NC(=O)NC2CCC(O)CC2)c(C(F)(F)F)c1,test_scaffolds
O=C1NCCN1C1CCCN(c2nc3ccccc3o2)C1,test_scaffolds
CC(=O)Nc1cccc2c1N(Cc1cccc3cccnc13)CCC2,test_scaffolds
CNC(=O)c1cc(NC(=O)c2ccc3cc[nH]c3c2)ccc1F,test_scaffolds
N#Cc1cnc2ccccc2c1N1CCc2ccccc2C1,test_scaffolds
COc1ccc(CNc2c(C#N)cnc3ccc(F)cc23)cc1,test_scaffolds
Cc1ccc(CNc2c(C#N)cnc3ccc(F)cc23)cc1,test_scaffolds
N#Cc1cnc2ccc(Cl)cc2c1N1CCCC1,test_scaffolds
COc1ccc2c(NCc3ccc(F)cc3)c(C#N)cnc2c1,test_scaffolds
COc1cccc(CNc2c(C#N)cnc3cc(OC)ccc23)c1,test_scaffolds
CCc1ccc2ncc(C#N)c(N3CCCC3)c2c1,test_scaffolds
CCOc1ccc2ncc(C#N)c(N3CCCC3)c2c1,test_scaffolds
C#CCCN1CCN(C(=O)c2ccc(=O)n(CCC)n2)CC1,test_scaffolds
C#CCCN1CCN(C(=O)CCCc2nc(C(C)(C)C)no2)CC1,test_scaffolds
CN(CCCc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CCC2,test_scaffolds
N#Cc1cnn(C(=O)Cc2csc(-c3ccccc3Cl)n2)c1N,test_scaffolds
N#Cc1cnn(C(=O)c2cc(-c3ccccc3)nc3ccccc23)c1N,test_scaffolds
Cc1nc(Cc2ccc(F)cc2)sc1C(=O)n1ncc(C#N)c1N,test_scaffolds
Cc1nc2nc3c(c(NCCc4ccccc4)n2n1)CCCC3,test_scaffolds
Cn1cc(C2CC2C(=O)Nc2cc(C(C)(C)C)ccc2O)cn1,test_scaffolds
O=C(OCCn1cncn1)C1CCN(C(=O)Nc2ccccc2)CC1,test_scaffolds
CCn1ccc(-c2nc(CCS(=O)(=O)c3ccccc3)no2)n1,test_scaffolds
COCCCNC(=O)c1ccc(-c2ccnc(N3CCCC3)n2)cc1,test_scaffolds
O=C(NC1(c2ccc(Br)cc2)CC1)N1CCOCC1,test_scaffolds
Cc1onc(-c2ccccn2)c1C(=O)NCC1CCCO1,test_scaffolds
COc1ccc(CC(=O)Nc2cc(-n3cnnn3)ccc2Cl)cc1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(OC)c(Cl)c2)c(C)n1,test_scaffolds
COc1ccc(NC(=O)c2cnc(C(C)C)nc2C)cc1Cl,test_scaffolds
Cc1ccc2ncc(C#N)c(N3CCC(C(=O)N4CCCC4)CC3)c2c1,test_scaffolds
c1coc(CN(Cc2noc(C3CC3)n2)CC2CCCO2)c1,test_scaffolds
OC(CN(Cc1ccco1)CC1CCCO1)c1ccccc1Cl,test_scaffolds
O=C(C1CC1c1cccc(Cl)c1)N(Cc1ccccn1)C1CC1,test_scaffolds
O=C(NCCCN1CCc2ccccc21)c1ccc2c(c1)COC2,test_scaffolds
NC(=O)Cn1cc(NC(=O)C2CC2c2cccc(Cl)c2)cn1,test_scaffolds
CN1CCN(C(=O)c2noc3c2CCCCC3)CC1,test_scaffolds
CCN1CCN(C(=O)c2noc3c2CCCCC3)CC1,test_scaffolds
COc1ccc(S(=O)(=O)C2C(=O)N=C(C)C=C2C)cc1,test_scaffolds
COc1ccc(S(=O)(=O)C2C(=O)N=C(C)C=C2C)cc1OC,test_scaffolds
CCOC(=O)C1=C(C)C(S(=O)(=O)NC2CC2)C(C)=N1,test_scaffolds
CCOC(=O)C1=C(C)C(S(=O)(=O)N2CCOCC2)C(C)=N1,test_scaffolds
Cn1c(=O)n(C)c2cc(NC(=O)CNc3ccccc3Cl)ccc21,test_scaffolds
CCOC(=O)C1N=C(C)C(CCC(=O)Nc2cc(C)on2)=C1C,test_scaffolds
Oc1ccc(-c2cnc3c(Br)cnn3c2)cc1,test_scaffolds
CCN(CC)C(=O)CNC(=O)Nc1cccc2cccnc12,test_scaffolds
CNC(=O)c1cc(NC(=O)CCOc2ccccc2F)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)CCOc2ccc(OC)cc2)ccc1F,test_scaffolds
COCC(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)c(=O)n2C,test_scaffolds
COc1ccccc1-c1ccc2c(N)c(C(N)=O)sc2n1,test_scaffolds
Nc1ccccc1COc1cccc2scnc12,test_scaffolds
CCC(=O)Nc1ccc(C2(C(=O)NCCc3ccccc3)CC2)cc1,test_scaffolds
CC(=O)Nc1ccc(C2(C(=O)NCCc3ccccc3)CC2)cc1,test_scaffolds
CC(=O)Nc1ccccc1COc1cccc2scnc12,test_scaffolds
CCN(CC)C(=O)CNC(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CC(C)C1CCCN1C(=O)Nc1ccccc1C(=O)N1CCOCC1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N(C)Cc2ccc(SC(F)F)cc2)c1,test_scaffolds
CCCN1CCN(C(=O)c2noc3c2CCCCC3)CC1,test_scaffolds
Cc1noc(-c2nnn(-c3ccc(Cl)cc3)c2C)n1,test_scaffolds
Cc1noc(-c2nnn(-c3cccc(Cl)c3)c2C)n1,test_scaffolds
Cc1noc(-c2nnn(-c3ccc(F)cc3)c2C)n1,test_scaffolds
CCc1noc(-c2nnn(-c3ccc(F)cc3)c2C)n1,test_scaffolds
Cc1c(-c2nc(C(C)C)no2)nnn1-c1ccc(F)cc1,test_scaffolds
Cc1noc(-c2nnn(-c3cccc(F)c3)c2C)n1,test_scaffolds
Cc1ccc(-n2nnc(-c3nc(C)no3)c2C)cc1,test_scaffolds
Cc1cccc(-n2nnc(-c3nc(C)no3)c2C)c1,test_scaffolds
Cc1noc(-c2nnn(-c3ccc(C)c(F)c3)c2C)n1,test_scaffolds
Cc1noc(-c2nnn(-c3ccc(F)c(C)c3)c2C)n1,test_scaffolds
Cc1noc(-c2nnn(-c3cccc(F)c3C)c2C)n1,test_scaffolds
O=C(c1ccc(F)cc1F)N1CCOc2ccccc2C1,test_scaffolds
CC(=O)Nc1cc(C(=O)NC(C)C)c2ccc(C)nc2c1,test_scaffolds
Cn1nnc2cc(CNC(=O)c3ccco3)ccc21,test_scaffolds
O=C(NCc1cccs1)c1cccc2cnccc12,test_scaffolds
COc1cccc(CC(=O)N2CCc3nc(C)ncc3C2)c1,test_scaffolds
Cc1ncc2c(n1)CCN(S(=O)(=O)c1ccccc1)C2,test_scaffolds
CN1C(=O)Cc2ccccc2C1C(=O)NC1CCCC1,test_scaffolds
CN1C(=O)Cc2ccccc2C1C(=O)NCc1ccco1,test_scaffolds
Cc1ccc(CNC(=O)C2c3ccccc3CC(=O)N2C)o1,test_scaffolds
CN1C(=O)Cc2ccccc2C1C(=O)NCC1CC1,test_scaffolds
CN(Cc1ccco1)C(=O)C1c2ccccc2CC(=O)N1C,test_scaffolds
CCn1cc(-c2ccccc2)cc1C(=O)N1CCN(C)CC1,test_scaffolds
CN1CCN(C(=O)c2cc(-c3ccccc3)cn2C)CC1,test_scaffolds
CCN1CCN(C(=O)c2cc(-c3ccccc3)cn2C)CC1,test_scaffolds
O=C(Cc1cccn1-c1ccc(Cl)cc1)N1CCCC1,test_scaffolds
Cc1ccc(-n2cccc2CC(=O)N2CCCC2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(-c2ccnc(N3CCCC3)n2)cc1,test_scaffolds
CN1C(=O)C(CC(=O)N2CCCC2)Sc2ncccc21,test_scaffolds
CN1CCN(C(=O)c2ccc(-c3cncnc3)nc2)CC1,test_scaffolds
CCN1CCN(C(=O)c2ccc(-c3cncnc3)nc2)CC1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(-c3cncnc3)nc2)cc1,test_scaffolds
Cc1ccccc1NC(=O)c1ccc(-c2cncnc2)nc1,test_scaffolds
O=C(c1ccc(-c2cncnc2)nc1)N1CCCC1,test_scaffolds
O=C(c1ccc(-c2cccs2)nc1)N1CCCC1,test_scaffolds
COc1ncc(C(=O)Nc2ccccc2C)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2ccc(C)cc2)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2ccc(C)c(C)c2)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2cc(C)cc(C)c2)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2cccc(C)c2C)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2ccc(C)cc2C)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2cc(C)ccc2C)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2cccc(F)c2)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2ccc(F)cc2)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2ccc(F)cc2F)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2ccc(F)c(F)c2)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2cc(F)cc(F)c2)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2cccc(Cl)c2)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2ccc(Cl)cc2)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2ccc(F)c(Cl)c2)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2ccc(C)cc2F)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2ccc(C)c(F)c2)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2ccc(F)cc2C)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2cccc(Cl)c2C)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2cc(C)ccc2F)c(C)n1,test_scaffolds
COc1cccc(CN2Cc3ccccc3OC(C)C2=O)c1,test_scaffolds
Cc1ccn(-c2ccc(C(=O)Nc3cccc(F)c3)cn2)n1,test_scaffolds
Cc1ccn(-c2ccc(C(=O)Nc3ccc(F)cc3)cn2)n1,test_scaffolds
Cc1ccn(-c2ccc(C(=O)Nc3ccccc3)cn2)n1,test_scaffolds
Cc1ccn(-c2ccc(C(=O)NC3CCCC3)cn2)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)NC3CC3)cn2)n1,test_scaffolds
Cc1nn(-c2ccc(C(=O)NC3CCCC3)cn2)c(C)c1C,test_scaffolds
O=C(NCc1cccnc1)c1cc2n(n1)CCCC2,test_scaffolds
CC(=O)N1CCc2ccc(C(=O)N3CCOCC3)cc21,test_scaffolds
CCC(=O)N1CCc2ccc(C(=O)NC3CC3)cc21,test_scaffolds
CCC(=O)N1CCc2ccc(C(=O)N3CCOCC3)cc21,test_scaffolds
CC(C)C(=O)N1CCc2ccc(C(=O)NC3CC3)cc21,test_scaffolds
CNC(=O)N1CCc2ccc(C(=O)N3CCOCC3)cc21,test_scaffolds
CNC(=O)N1CCc2ccc(C(=O)Nc3ccccc3)cc21,test_scaffolds
CS(=O)(=O)N1CCc2ccc(C(=O)NC3CC3)cc21,test_scaffolds
Cn1ccc2ccc(CCC(=O)N3CCCCC3)cc21,test_scaffolds
CCCN1C(=O)Cc2cc(C(=O)N3CCOCC3)ccc21,test_scaffolds
CN(C)C(=O)c1cc2c(n1C)CCN(Cc1ccccc1)C2,test_scaffolds
CC(=O)NC1CCN(S(=O)(=O)c2ccccc2)C1,test_scaffolds
CC(=O)NC1CCN(S(=O)(=O)c2ccc(C)cc2)C1,test_scaffolds
CN(C)c1nccnc1-c1cccc(C(=O)N2CCCC2)c1,test_scaffolds
CN(C)C(=O)c1cccc(-c2nccnc2N2CCCC2)c1,test_scaffolds
Cc1ccc(-c2ncc(NC(=O)c3ccco3)cn2)cc1,test_scaffolds
O=C(Nc1cnc(-c2ccc(Cl)cc2)nc1)c1ccco1,test_scaffolds
O=C(Nc1cnc(-c2cccc(Cl)c2)nc1)c1ccco1,test_scaffolds
O=C(Nc1cnc(-c2ccc(F)cc2)nc1)c1ccco1,test_scaffolds
COCC(=O)N1CCCn2nc(-c3ccccc3)cc2C1,test_scaffolds
COCC(=O)N1CCCn2nc(-c3ccc(C)cc3)cc2C1,test_scaffolds
COCC(=O)N1CCCn2nc(-c3cccc(C)c3)cc2C1,test_scaffolds
CCC(=O)N1CCCn2nc(-c3ccc(OC)cc3)cc2C1,test_scaffolds
COc1ccc(-c2cc3n(n2)CCCN(C(C)=O)C3)cc1,test_scaffolds
CCC(=O)N1CCCn2nc(-c3ccc(F)cc3)cc2C1,test_scaffolds
CC(=O)N1CCCn2nc(-c3ccc(F)cc3)cc2C1,test_scaffolds
CCC(=O)N1CCCn2nc(-c3cccc(F)c3)cc2C1,test_scaffolds
CC(=O)N1CCCn2nc(-c3cccc(F)c3)cc2C1,test_scaffolds
CN1CCCc2cc(C(=O)NCc3cccnc3)sc21,test_scaffolds
CN1CCCc2cc(C(=O)NCc3ccccc3)sc21,test_scaffolds
CN(Cc1ccccc1)C(=O)c1cc2c(s1)N(C)CCC2,test_scaffolds
CN1CCCc2cc(C(=O)N3CCCC3)sc21,test_scaffolds
CCN1CCCc2cc(C(=O)NC3CC3)sc21,test_scaffolds
CCN1CCCc2cc(C(=O)N3CCCC3)sc21,test_scaffolds
Cc1cccc(CNC(=O)c2cn3c(n2)CCCC3)c1,test_scaffolds
O=C(NCc1ccc(Cl)cc1)c1cn2c(n1)CCCC2,test_scaffolds
Cc1ccccc1CNC(=O)c1cn2c(n1)CCCC2,test_scaffolds
Cc1ccc(CNC(=O)c2cn3c(n2)CCCC3)cc1,test_scaffolds
O=C(NCc1cccc(Cl)c1)c1cn2c(n1)CCCC2,test_scaffolds
O=C(NCc1ccccc1Cl)c1cn2c(n1)CCCC2,test_scaffolds
O=C(c1cc(-c2ccccc2)ns1)N1CCCC1,test_scaffolds
O=C(NC1CC1)c1cc(-c2cccc(F)c2)ns1,test_scaffolds
O=C(c1cc(-c2cccc(F)c2)ns1)N1CCCC1,test_scaffolds
O=C(NC1CC1)c1cc(-c2ccc(F)cc2)ns1,test_scaffolds
Cn1cnc2ccc(-c3noc(C4CCCCC4)n3)cc21,test_scaffolds
O=C(C1CCCN(C(=O)C2CCC2)C1)N1CCCC1,test_scaffolds
CCC(=O)N1CCCn2nc(-c3cccc(OC)c3)cc2C1,test_scaffolds
COc1cccc(-c2cc3n(n2)CCCN(C(C)=O)C3)c1,test_scaffolds
CCOc1ccc(-c2cc3n(n2)CCCN(C(C)=O)C3)cc1,test_scaffolds
CCOc1ccc(NC(=O)N(C)Cc2c(C)noc2C)cc1C,test_scaffolds
Cc1cccc(-c2oncc2CN2CCOCC2)c1,test_scaffolds
CCCNC(=O)c1cc(C)nc2c(C)cc(C)cc12,test_scaffolds
Cc1cc(C)c2nc(C)cc(C(=O)NC(C)C)c2c1,test_scaffolds
C=CCNC(=O)c1cc(C)nc2c(C)cc(C)cc12,test_scaffolds
CCCN(C)C(=O)c1cc(C)nc2c(C)cc(C)cc12,test_scaffolds
CN1C(=O)CSc2ccc(C(=O)NC3CCCC3)cc21,test_scaffolds
O=C(c1ccc2c(c1)CCN2C(=O)C1CC1)N1CCCC1,test_scaffolds
Cc1nc(-c2cccc(C(=O)NC3CCCC3)c2)no1,test_scaffolds
O=C1Nc2ccccc2OCC1CC(=O)N1CCCC1,test_scaffolds
Cc1nc2ccccn2c(=O)c1C(=O)NC(C)(C)C,test_scaffolds
Cn1c(C(N)=O)c(N2CCCC2=O)c2cc(F)ccc21,test_scaffolds
Cc1nc2ccccn2c(=O)c1C(=O)NCC(C)C,test_scaffolds
CC1CCCN(c2ncccc2C(=O)NC2CC2)C1,test_scaffolds
CN1CCN(C(=O)c2csc(N3CCCCC3)n2)CC1,test_scaffolds
CCC1CCCCN1C(=O)c1ccc(NC(C)=O)o1,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CCC(C)CC2)o1,test_scaffolds
O=C(NCc1ccc(F)cc1)C1Oc2ccccc2NC1=O,test_scaffolds
O=C(NCc1ccccc1F)C1Oc2ccccc2NC1=O,test_scaffolds
O=C(NCc1cccc(F)c1)C1Oc2ccccc2NC1=O,test_scaffolds
O=C(NC1CC1)c1ccc2c(c1)CCN2C(=O)C1CCC1,test_scaffolds
Cc1cc(C(=O)NC(C)C)c2cccc(Cl)c2n1,test_scaffolds
CCCNC(=O)c1cc(C)nc2ccc(Cl)cc12,test_scaffolds
Cc1cc(C(=O)NC(C)C)c2cc(Cl)ccc2n1,test_scaffolds
Cc1ccc2nc(C)cc(C(=O)NCC(C)C)c2c1,test_scaffolds
Cc1cc(C(=O)NCC(C)C)c2cccc(C)c2n1,test_scaffolds
CCCN(C)C(=O)c1cc(C)nc2c(C)cccc12,test_scaffolds
Cc1cc(C(=O)N(C)C)c2cc(C(C)C)ccc2n1,test_scaffolds
CCc1ccc2nc(C)cc(C(=O)NC(C)C)c2c1,test_scaffolds
CCCN(C)C(=O)c1c2c(nc3ccccc13)CCCC2,test_scaffolds
CCNC(=O)c1c2c(nc3ccc(F)cc13)CCCC2,test_scaffolds
CC(C)NC(=O)c1c2c(nc3ccc(F)cc13)CCCC2,test_scaffolds
CNC(=O)c1c2c(nc3ccc(F)cc13)CCCC2,test_scaffolds
CN(C)C(=O)c1c2c(nc3ccc(F)cc13)CCCC2,test_scaffolds
CC(=O)N(Cc1ccco1)c1cc(F)cc(F)c1,test_scaffolds
O=C(NC1CCN(C(=O)C2CCCC2)C1)C1CC1,test_scaffolds
CCS(=O)(=O)N1CCCN(C(=O)C2CCC2)CC1,test_scaffolds
CC(C)S(=O)(=O)N1CCCN(C(=O)C2CCC2)CC1,test_scaffolds
O=C(NC1CCN(C(=O)c2ccccc2)C1)c1ccccc1,test_scaffolds
CNC(=O)N(Cc1ccco1)c1cc(F)cc(F)c1,test_scaffolds
CC(=O)N1CCCN(C(=O)NCC2CCCO2)CC1,test_scaffolds
CC(C)NC(=O)c1cc(N(C)C)nc2ccccc12,test_scaffolds
CCNC(=O)c1cc(N(C)C)nc2c(C)cccc12,test_scaffolds
CN(C)C(=O)c1cc(N(C)C)nc2ccc(F)cc12,test_scaffolds
CCNC(=O)c1cc(N(C)C)nc2ccc(F)cc12,test_scaffolds
CNc1cc(C(=O)N(C)C)c2cccc(Cl)c2n1,test_scaffolds
CNC(=O)c1cc(N(C)C)nc2c(Cl)cccc12,test_scaffolds
Cc1cccc2c(C(=O)NC(C)C)cc(N(C)C)nc12,test_scaffolds
CN(C)C(=O)c1cc(N(C)C)nc2c(Cl)cccc12,test_scaffolds
CCNC(=O)c1cc(N(C)C)nc2c(Cl)cccc12,test_scaffolds
CC(C)NC(=O)c1cc(N(C)C)nc2c(Cl)cccc12,test_scaffolds
CCc1cccc2c(C(N)=O)cc(NCC(F)(F)F)nc12,test_scaffolds
Cc1c(C(=O)N2CCN(C)CC2)cc(-c2ccccc2)n1C,test_scaffolds
CC(=O)N1CCC(c2nc(C(C)C)cs2)CC1,test_scaffolds
CCc1csc(C2CCN(C(=O)NC)CC2)n1,test_scaffolds
CCNC(=O)N1CCC(c2nc(C)cs2)CC1,test_scaffolds
CCc1csc(C2CCN(C(=O)C3CC3)CC2)n1,test_scaffolds
CCc1csc(C2CCN(C(=O)C(C)C)CC2)n1,test_scaffolds
CCC(=O)N1CCC(c2nc(C(C)C)cs2)CC1,test_scaffolds
CNC(=O)N1CCC(c2nc(C(C)C)cs2)CC1,test_scaffolds
CCCNC(=O)N1CCC(c2nc(C)cs2)CC1,test_scaffolds
Cc1csc(C2CCN(C(=O)NC(C)C)CC2)n1,test_scaffolds
CC(C)c1csc(C2CCN(C(=O)C3CC3)CC2)n1,test_scaffolds
Cc1csc(C2CCCN(C(=O)C3CCOC3)C2)n1,test_scaffolds
CCc1csc(C2CCN(C(=O)C(C)(C)C)CC2)n1,test_scaffolds
CC(C)C(=O)N1CCC(c2nc(C(C)C)cs2)CC1,test_scaffolds
CCC(C)NC(=O)N1CCC(c2nc(C)cs2)CC1,test_scaffolds
Cc1csc(C2CCN(C(=O)NCC(C)C)CC2)n1,test_scaffolds
Cc1csc(C2CCN(C(=O)NC(C)(C)C)CC2)n1,test_scaffolds
CCNC(=O)N1CCC(c2nc(C(C)C)cs2)CC1,test_scaffolds
CCc1csc(C2CCN(C(=O)NC(C)C)CC2)n1,test_scaffolds
CC(C)NC(=O)N1CCC(c2nc(C(C)C)cs2)CC1,test_scaffolds
CC(C)n1nnc2cc(C(=O)N3CCCCC3)ccc21,test_scaffolds
c1cc2nnc(C3CCC3)n2nc1NCC1CCCO1,test_scaffolds
COc1ccc(Nc2cc(C)nc3ncnn23)cc1F,test_scaffolds
Cc1cc(Nc2ccc(Cl)cc2C)n2ncnc2n1,test_scaffolds
Cc1cc(Nc2ccc(Cl)cc2F)n2ncnc2n1,test_scaffolds
Cc1cc(Nc2cccc(F)c2C)n2ncnc2n1,test_scaffolds
Cc1cc(Nc2cc(Cl)ccc2F)n2ncnc2n1,test_scaffolds
CCc1c(C)nc2ncnn2c1Nc1cc(F)cc(F)c1,test_scaffolds
CCc1c(C)nc2ncnn2c1Nc1ccccc1F,test_scaffolds
Cc1cc(NC(=O)c2ccco2)nn1Cc1ccccc1,test_scaffolds
CC(C)c1cc(C2CCCN2C(=O)c2ccsc2)on1,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2snnc2C)cc1,test_scaffolds
Cc1nnsc1CN(C)C(=O)c1cccc(F)c1,test_scaffolds
Cc1nnsc1CN(C)C(=O)c1ccc(F)cc1,test_scaffolds
Cc1nnsc1CN(C)C(=O)c1ccccc1F,test_scaffolds
Cc1ccc(C)c(C(=O)N(C)Cc2snnc2C)c1,test_scaffolds
Cc1cc(C)cc(C(=O)N(C)Cc2snnc2C)c1,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2snnc2C)c(C)c1,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2snnc2C)cc1C,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2snnc2C)cc1F,test_scaffolds
Cc1nnsc1CN(C)C(=O)c1cccc(Cl)c1,test_scaffolds
Cc1nnsc1CN(C)C(=O)c1ccc(Cl)cc1,test_scaffolds
Cc1nnsc1CN(C)C(=O)c1ccccc1Cl,test_scaffolds
Fc1ccc(Cc2nnc(-c3ccsc3)o2)cc1,test_scaffolds
Fc1ccccc1Cc1nnc(-c2ccsc2)o1,test_scaffolds
Fc1cccc(Cc2nnc(-c3ccsc3)o2)c1,test_scaffolds
COc1ccc(Cl)c(NC(=O)N(C)Cc2c(C)noc2C)c1,test_scaffolds
COc1ccc(Cl)c(NC(=O)N(CCO)C2CC2)c1,test_scaffolds
CNC(=O)N1CCc2c(c(COCc3cccc(F)c3)nn2C)C1,test_scaffolds
CNC(=O)N1CCc2c(c(COc3ccccc3)nn2C)C1,test_scaffolds
COCCNC(=O)N1CCc2c(c(COc3ccccc3)nn2C)C1,test_scaffolds
Cc1ccc(C2CCCN2C(=O)c2ccc(F)cc2)cc1,test_scaffolds
COc1cccc(OC)c1C(=O)N1CCCC1c1cccc(C)c1,test_scaffolds
COc1cccc(OC)c1C(=O)N1CCCC1c1ccccc1C,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2c(OC)cccc2OC)cc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2c(F)cccc2F)cc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccccc2OC)cc1,test_scaffolds
Cc1ccc(C(=O)N2CCCC2c2ccccc2F)cc1,test_scaffolds
COc1cccc(OC)c1C(=O)N1CCCC1c1cccc(F)c1,test_scaffolds
COc1cccc(OC)c1C(=O)N1CCCC1c1ccc(F)cc1,test_scaffolds
Cc1noc(-c2ccc(NC(=O)COc3ccccc3C)cc2)n1,test_scaffolds
CCc1noc(-c2ccc(NC(=O)COc3ccccc3)cc2)n1,test_scaffolds
CCc1noc(-c2ccc(NC(=O)COc3ccccc3F)cc2)n1,test_scaffolds
CCSc1nccn2nc(-c3ccc(OC)cc3)cc12,test_scaffolds
CCSc1nccn2nc(-c3cccc(OC)c3)cc12,test_scaffolds
Cc1ccc(C(=O)COC(=O)C2CC2c2ccco2)s1,test_scaffolds
CC(OC(=O)C1CC1c1ccco1)c1nc2ccccc2c(=O)[nH]1,test_scaffolds
CCC(C)NC(=O)c1ccc2c(=O)n(C)c3nn(C)c(=O)n3c2c1,test_scaffolds
CCc1nc2nc3c(c(N4CCN(c5ccccc5)CC4)n2n1)CCC3,test_scaffolds
Cc1nc2nc3c(c(N4CCN(c5ccccc5)CC4)n2n1)CCC3,test_scaffolds
CNS(=O)(=O)c1cccc(S(=O)(=O)NCC2CC2)c1,test_scaffolds
NC(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1,test_scaffolds
NC(=O)c1ccc2c(c1)CCCN2C(=O)c1cccc(Cl)c1,test_scaffolds
O=C(OCC(F)F)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
CNC(=O)N1CCc2ccc(C(=O)Nc3ccc(F)cc3Cl)cc21,test_scaffolds
CN1CCN(C(=O)CCC2=CC3N=CC=C3C=C2)CC1,test_scaffolds
CC(C)(C)C(=O)NC1CCN(S(=O)(=O)c2ccccc2)C1,test_scaffolds
CC(C)NC(=O)NC1CCN(S(=O)(=O)c2cccc(Cl)c2)C1,test_scaffolds
CCn1nc(C)c(CNC(=O)Cc2ccc(OC)cc2)c1C,test_scaffolds
Cc1nn(C)c(C)c1CN(C)C(=O)Cc1ccc(F)cc1,test_scaffolds
CCC(C(=O)N(C)Cc1c(C)nn(C)c1C)c1ccccc1,test_scaffolds
Cn1ccnc1SCCNC1=NC=NC2=NC=NC21,test_scaffolds
O=C(Nc1ccc(OCc2ccccc2F)cc1)N1CCOCC1,test_scaffolds
Cc1cc(NC(=O)NC(C)c2nc(-c3ccc(F)cc3)no2)no1,test_scaffolds
C#CCN1CCCC(C(=O)Nc2ccc(Cl)cn2)C1,test_scaffolds
CN(CCC(F)(F)F)Cc1cc(F)cc2cccnc12,test_scaffolds
CCc1nc(COc2cccc(C(F)(F)F)c2)no1,test_scaffolds
Cn1ccnc1CSc1nnc2n1CCCCC2,test_scaffolds
Cc1cc(C)cc(OCc2nnc(SCc3nccn3C)n2N)c1,test_scaffolds
CCc1nc(CSc2n[nH]c(C=Cc3ccccc3)n2)no1,test_scaffolds
CCc1nc(CSc2cccc(OC)c2)no1,test_scaffolds
C=CCn1nnnc1SCc1ncc(-c2ccccc2)o1,test_scaffolds
C=CCn1nnnc1SCC(=O)N(C)Cc1ccc(F)cc1,test_scaffolds
C=CCn1nnnc1SCC(=O)N(C)C(C)c1ccccc1,test_scaffolds
C=CCn1nnnc1SC(C(=O)N1CCOCC1)C(C)C,test_scaffolds
C=CCn1nnnc1SCC(=O)NCc1cc(F)cc(F)c1,test_scaffolds
CC(C)c1noc(C(C)Sc2nnc(N3CCCC3)s2)n1,test_scaffolds
CCOc1ccc(C(=O)CSc2nnc(N3CCCC3)s2)cc1,test_scaffolds
O=C(CSc1nnc(N2CCCC2)s1)c1cc(F)ccc1F,test_scaffolds
O=C(CSc1nnc(N2CCCC2)s1)c1ccc(F)c(F)c1,test_scaffolds
CCc1noc2ncnc(NCCc3ccc(C)cc3)c12,test_scaffolds
CCc1noc2nc(C)nc(NCCc3ccc(C)cc3)c12,test_scaffolds
Cc1ncccc1-n1cccc1C(=O)NCc1ccccc1Cl,test_scaffolds
Cc1ncccc1-n1cccc1C(=O)NCc1ccc(Cl)cc1,test_scaffolds
CN(CCc1noc(-c2ccccc2F)n1)C(=O)CC1CCCC1,test_scaffolds
CCOC(=O)c1cc2ccsc2n1CC(=O)N(C)c1ccccc1,test_scaffolds
CC(C)OC(=O)c1cc2ccsc2n1CC(=O)NCc1ccco1,test_scaffolds
COC(=O)c1cc2ccsc2n1CC(=O)Nc1cccc(F)c1,test_scaffolds
COC(=O)c1cc2ccsc2n1Cc1ccccc1C#N,test_scaffolds
COC(=O)c1cc2ccsc2n1Cc1cccc(C#N)c1,test_scaffolds
COC(=O)c1cc2ccsc2n1CC(=O)Nc1cccc(C)c1,test_scaffolds
COC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(C)cc1,test_scaffolds
COC(=O)c1cc2ccsc2n1CC(=O)NCc1ccc(C)o1,test_scaffolds
CCOC(=O)c1cc2ccsc2n1CC(=O)NCc1ccc(C)o1,test_scaffolds
Cc1ccc(CNC(=O)c2ccc(-c3noc(C)n3)cc2)o1,test_scaffolds
CCc1nc(-c2ccc(C(=O)NCc3ccc(C)o3)cc2)no1,test_scaffolds
O=C(CC1CCN(C(=O)NC2CCCCC2)CC1)N1CCCC1,test_scaffolds
Cc1ccc(-c2nn(C)cc2CCC(=O)N2CCCCC2)cc1,test_scaffolds
Cn1cc(CCC(=O)N2CCCCC2)c(-c2ccc(F)cc2)n1,test_scaffolds
CC(C)Cn1cc[nH]c1=NC(=O)CCc1ccc2c(c1)OCO2,test_scaffolds
O=C(NCCn1cnc2ccccc21)c1ccccc1Br,test_scaffolds
CCc1ccc(C(=O)NCCn2cnc3ccccc32)cc1,test_scaffolds
Cc1ccc(C(=O)NCCn2cnc3ccccc32)cc1C,test_scaffolds
O=C(NCCn1cnc2ccccc21)c1ccc(Br)cc1,test_scaffolds
CC(C)Cn1cc[nH]c1=NC(=O)CSc1ccc2c(c1)OCCO2,test_scaffolds
O=C(NC1CCCCC1)c1cc(-c2ccncc2)n(-c2ccccc2)n1,test_scaffolds
O=C(CCCn1cncn1)NCC(=O)Nc1ccc(F)cc1,test_scaffolds
O=C(NC1CC1)C1CCCN(c2ccnc(-c3cccc(F)c3)n2)C1,test_scaffolds
CCN1CCN(C(=O)CC2CCCC2)c2cccnc21,test_scaffolds
CCN1CCN(C(=O)Cc2cccs2)c2cccnc21,test_scaffolds
CCN1CCN(C(=O)Cc2ccccc2)c2cccnc21,test_scaffolds
CCC(C(=O)N1CCN(C)c2ncccc21)c1ccccc1,test_scaffolds
C=CCN1CCN(C(=O)CC2CCCC2)c2cccnc21,test_scaffolds
O=S(=O)(c1ccccc1)c1ccc(NCc2ccc(F)cc2)nn1,test_scaffolds
Cc1ccc(CNC(=O)C2CCN(c3ccc(F)cc3)C2=O)o1,test_scaffolds
Cc1cccc(CN2CCCn3nc(C(=O)NC4CC4)cc3C2=O)c1,test_scaffolds
O=C(CSc1ccccc1)N1CC(OCc2ccc(F)cc2)C1,test_scaffolds
O=C(CSc1ccccc1)N1CC(OCc2cccc(F)c2)C1,test_scaffolds
COc1ccc(COC2CN(C(=O)C3CCC3)C2)cc1F,test_scaffolds
Cc1cc2c(cc1C(=O)NCCc1ccccc1)OCCCO2,test_scaffolds
O=C(NCc1ccc2c(c1)OCCCO2)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)NCc2ccc3c(c2)OCCCO3)cc1,test_scaffolds
O=C(NCc1ccc2c(c1)OCCCO2)c1ccc(F)cc1,test_scaffolds
Cc1cc2c(cc1CNC(=O)c1ccccc1)OCCCO2,test_scaffolds
Cc1ccc(C(=O)NCc2cc3c(cc2C)OCCCO3)cc1,test_scaffolds
Cc1ccc(C(=O)NCc2ccc3c(c2)OCCCO3)cc1C,test_scaffolds
Cc1ccccc1-c1csc2c(=O)n(Cc3ccncc3)cnc12,test_scaffolds
Cc1cccc(-c2csc3c(=O)n(Cc4ccncc4)cnc23)c1,test_scaffolds
COc1ccc(-c2csc3c(=O)n(Cc4ccncc4)cnc23)cc1,test_scaffolds
O=c1c2scc(-c3cccc(F)c3)c2ncn1Cc1ccncc1,test_scaffolds
O=c1c2scc(-c3ccc(F)cc3)c2ncn1Cc1ccncc1,test_scaffolds
CCC(C)NS(=O)(=O)c1cc(-c2csc(C)n2)ccc1OC,test_scaffolds
COc1ccc(-c2csc(C)n2)cc1S(=O)(=O)NC(C)(C)C,test_scaffolds
CCNS(=O)(=O)c1cc(-c2csc(C)n2)ccc1OC,test_scaffolds
CCSc1cc(C(=O)Nc2nc3ccc(OC)cc3s2)ccn1,test_scaffolds
CC(C)C(C(=O)Nc1nccs1)n1nnc(-c2ccccc2)n1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Oc2ccc(C#N)cc2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)Oc2ccc(C#N)cc2)ccc1F,test_scaffolds
Cc1csc(NC(=O)C(C(C)C)n2nnc(-c3ccccc3)n2)n1,test_scaffolds
Cc1ccc(-n2nnc(C(=O)N3CCCC3)c2-c2ccncc2)cc1C,test_scaffolds
O=C(NC1CC1)c1csc(-c2cccs2)n1,test_scaffolds
Cc1ccc(-c2nc(C(=O)NC3CC3)cs2)s1,test_scaffolds
Cc1ccc(-c2nc(C(=O)NCCc3ccccc3)cs2)n1C,test_scaffolds
c1ccc(-c2noc(-c3ccc(NC4CC4)nc3)n2)cc1,test_scaffolds
CCC(C)NC(=O)c1ccc(-c2csc(C)n2)cc1,test_scaffolds
Cc1nc(-c2ccc(C(=O)NC(C)C)cc2)cs1,test_scaffolds
Cc1nc(-c2ccc(C(=O)NCCC(C)C)cc2)cs1,test_scaffolds
CCc1nc(-c2ccc(C(=O)NC(C)CC)cc2)cs1,test_scaffolds
CCc1nc(-c2ccc(C(=O)NC(C)C)cc2)cs1,test_scaffolds
CCCNC(=O)c1ccc(-c2csc(CC)n2)cc1,test_scaffolds
CCNC(=O)c1ccc(-c2csc(CC)n2)cc1,test_scaffolds
O=C(NCc1ccco1)c1ccc(-c2csc(C3CC3)n2)cc1,test_scaffolds
Cc1ccc(CNC(=O)c2ccc(-c3csc(C4CC4)n3)cc2)o1,test_scaffolds
CCn1ccc2c(cc(C(=O)NCc3ccc(C)o3)n2C)c1=O,test_scaffolds
Cc1ccc(CNC(=O)c2cc3c(=O)n(C)ccc3n2C)o1,test_scaffolds
O=C(C1CC1)N1CCC(CCOCc2ccc(F)cc2)CC1,test_scaffolds
O=C(C1CC1)N1CCC(CCOCc2cccc(F)c2)CC1,test_scaffolds
COCCOc1ncccc1C(=O)N=c1sc2ccccc2n1C,test_scaffolds
N#CC(C(=O)c1ccc(Oc2cccnc2)cc1)c1ccccn1,test_scaffolds
O=C(OCCc1c[nH]nc1C(F)(F)F)c1cnn2cccnc12,test_scaffolds
O=C(NC1CC1)c1ccc(N2CCCN(Cc3ccccc3)C2=O)cc1,test_scaffolds
Cc1nc2ccccc2n1CCCOC(=O)c1ccsc1,test_scaffolds
CCSc1cc(C(=O)Oc2cccc(NC(C)=O)c2)ccn1,test_scaffolds
CC(=O)Nc1cccc(OC(=O)c2cc(NC(C)=O)ccc2F)c1,test_scaffolds
CC(=O)Nc1cccc(OC(=O)c2ccc(F)c(NC(C)=O)c2)c1,test_scaffolds
Cc1ccc(Cn2nccc2NC(=O)CCc2cc(F)ccc2F)o1,test_scaffolds
COCCCOc1ccccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
O=c1[nH]nc(SCC2=NCCN2C(F)F)n1Cc1ccccc1,test_scaffolds
CC(C)c1ccsc1C(=O)NCCCN1CCCC1=O,test_scaffolds
CCSc1cc(C(=O)Nn2c(C)nc3sccc3c2=O)ccn1,test_scaffolds
CNC(=O)c1cc(NC(=O)N(CCO)C2CC2)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)NCC(O)c2ccc(F)cc2)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)NCC(O)c2ccccc2F)ccc1F,test_scaffolds
COCCOc1cccc(C(=O)NCc2ccc3c(c2)CCC3)c1,test_scaffolds
CC(C)c1ccsc1C(=O)N1CCC(CC(=O)N2CCCC2)CC1,test_scaffolds
CC1=CC(C)=NC(=O)C1CNC(=O)c1ccc(-c2ccccc2F)o1,test_scaffolds
CC(OCC1CC1)C(=O)Nc1nc(-c2c(F)cccc2F)cs1,test_scaffolds
O=C(Nc1c(N2CCCC2)c2ccccc2oc1=O)c1cccs1,test_scaffolds
CC1=NC(=O)C(CCC(=O)Nc2nc3ccc(F)cc3s2)C(C)=N1,test_scaffolds
CC1=NC(=O)C(CCC(=O)Nc2nc3ccc(C)cc3s2)C(C)=N1,test_scaffolds
COC(=O)c1ccc(COC(=O)c2ccnc(F)c2)o1,test_scaffolds
CC1=CC(C)=NC(=O)C1CNC(=O)Cc1ccc2ccccc2c1,test_scaffolds
CC1=CC(C)=NC(=O)C1CNC(=O)CSc1ccc(F)c(F)c1,test_scaffolds
CC1=CC(C)=NC(=O)C1CNC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
CC1=CC(C)=NC(=O)C1CNC(=O)C(C)Sc1ccc(C)cc1,test_scaffolds
Cc1cccc(C2CCCN2C(=O)CNc2ccc(C#N)cc2)c1,test_scaffolds
COc1ccc(C#N)cc1NC(=O)NCC(O)c1ccccc1F,test_scaffolds
O=C(NCc1ccccc1)c1nc(-c2ccc(N3CCCC3)cc2)no1,test_scaffolds
Cc1ccc(CNC(=O)c2nc(-c3ccc(N(C)C)cc3)no2)o1,test_scaffolds
Cc1cccc(-c2noc(C3CCCN3C(=O)c3ccncc3)n2)c1,test_scaffolds
COc1ccccc1-c1noc(C2CCCN2C(=O)C2CCC2)n1,test_scaffolds
CCNC(=O)N1CCCC1c1nc(-c2cccc(OC)c2)no1,test_scaffolds
COc1cccc(-c2noc(C3CCCN3C(=O)NC(C)C)n2)c1,test_scaffolds
CCNC(=O)N1CCCC1c1nc(-c2ccccc2OC)no1,test_scaffolds
COc1ccccc1-c1noc(C2CCCN2C(=O)NC(C)C)n1,test_scaffolds
CCNC(=O)N1CCCC1c1nc(-c2ccc(F)cc2F)no1,test_scaffolds
COCCNC(=O)c1cc(NC(C)=O)cc2nc(C)ccc12,test_scaffolds
Cc1sc(-c2ccc(=O)n(C)n2)cc1S(=O)(=O)NC1CC1,test_scaffolds
CCn1nc(-c2cc(S(=O)(=O)NC3CC3)c(C)s2)ccc1=O,test_scaffolds
CC(NC(=O)c1cc2sc(N(C)C)nc2s1)C1CC1,test_scaffolds
CCc1ccsc1C(=O)NCc1ccc(CN2CCCC2=O)cc1,test_scaffolds
Cc1cc(NC(=O)C2CCN(c3ccc(Cl)cc3)C2=O)no1,test_scaffolds
Cc1cc(NC(=O)C2CCN(c3ccc(C)c(C)c3)C2=O)no1,test_scaffolds
CCOc1ccc(OC(=O)c2c[nH]c3ncccc23)cc1,test_scaffolds
C=CCNC(=O)N(Cc1cccc(OC)c1)CC1CCCO1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc3c(c2)ncn3C)cc1OC,test_scaffolds
COc1ccccc1CCC(=O)NCc1ccc2c(c1)ncn2C,test_scaffolds
Cn1cnc2cc(CNC(=O)CCc3ccccc3)ccc21,test_scaffolds
CCn1cnc2cc(CNC(=O)COc3ccccc3C)ccc21,test_scaffolds
CC(C)n1cnc2cc(CNC(=O)Cc3ccc(F)cc3)ccc21,test_scaffolds
COc1ccc(CC(=O)NCc2ccc3c(c2)ncn3C(C)C)cc1,test_scaffolds
CC(C)n1cnc2cc(CNC(=O)c3ccccn3)ccc21,test_scaffolds
CC(C)n1cnc2cc(CNC(=O)Cc3ccccc3F)ccc21,test_scaffolds
CC(C)n1cnc2cc(CNC(=O)Cc3cccc(F)c3)ccc21,test_scaffolds
Cc1ccccc1CC(=O)NCc1ccc2c(c1)ncn2C(C)C,test_scaffolds
CC(C)n1cnc2cc(CNC(=O)CCc3ccccc3)ccc21,test_scaffolds
CCc1nc2cc(CNC(=O)Cc3ccc(Cl)cc3)ccc2n1C,test_scaffolds
CCc1nc2cc(CNC(=O)Cc3ccccc3C)ccc2n1C,test_scaffolds
O=C(Cn1c(C(=O)N2CCCC2)cccc1=O)Nc1ccc(F)cc1,test_scaffolds
COc1cc(C(=O)NCc2cccs2)nc2c(OC)cccc12,test_scaffolds
COc1cc(C(=O)NC(C)c2ccncc2)nc2c(C)cc(F)cc12,test_scaffolds
CCOc1cc(C(=O)NCCCOC)nc2c(C)cc(F)cc12,test_scaffolds
CNC(=O)c1sc2ccc(NC(=O)c3ccccn3)cc2c1OC,test_scaffolds
CC(=O)N1CCc2cc(C)c(S(=O)(=O)NCc3ccco3)cc21,test_scaffolds
CCC(=O)N1CCc2cc(C)c(S(=O)(=O)NCc3ccco3)cc21,test_scaffolds
CCN1CCN(C(=O)c2cc(-c3ccc(C)cc3)cn2C)CC1,test_scaffolds
COc1c(C(=O)Nc2cc(F)cc(F)c2)sc2ccc(F)cc12,test_scaffolds
O=C(CCNc1cnc2cnccn12)NCc1ccc2c(c1)OCO2,test_scaffolds
O=C(CCNc1c(-c2ccccc2)nc2cnccn12)NC1CCCC1,test_scaffolds
Cc1cc(C(=O)NCC2CCCO2)nc2cc(-c3ccco3)nn12,test_scaffolds
CCc1cc(C(=O)Nc2ccccc2)nc2cc(-c3ccccn3)nn12,test_scaffolds
CCc1cc(C(=O)NCC2CCCO2)nc2cc(-c3ccco3)nn12,test_scaffolds
CCc1cc(C(=O)N2CCCCC2)nc2cc(-c3ccsc3)nn12,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CC(C)CC(C)C2)o1,test_scaffolds
CCCOc1ncccc1CNC(=O)NCc1ccncc1,test_scaffolds
CCCCOc1cccc(NC(=O)CN2CCCS2(=O)=O)c1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)c2ccc[nH]2)c1,test_scaffolds
Cc1ccccc1-c1noc(N2CCC(C(=O)NCC(C)C)CC2)n1,test_scaffolds
O=c1c2sccc2n2c(=O)[nH]nc2n1Cc1ccccc1,test_scaffolds
CC1=CC(C)=NC(=O)C1S(=O)(=O)c1ccc(Br)cc1,test_scaffolds
CC1=CC(C)=NC(=O)C1S(=O)(=O)c1ccc(CC(C)C)cc1,test_scaffolds
CCC(=O)Nc1ccccc1OCc1cc(=O)n2c(C)csc2n1,test_scaffolds
CCC(=O)Nc1cccc(OCc2cc(=O)n3c(C)csc3n2)c1,test_scaffolds
CCC(=O)Nc1ccccc1OCc1cc(=O)n2cc(C)sc2n1,test_scaffolds
Cn1ncc2c3ccccc3n(CC(=O)N3CCCCCC3)c2c1=O,test_scaffolds
Cn1ncc2c3ccccc3n(CC(=O)NCc3ccccc3)c2c1=O,test_scaffolds
Cn1ncc2c3ccccc3n(CC(=O)NC3CC3)c2c1=O,test_scaffolds
Cn1ncc2c3ccccc3n(CC(=O)NCC3CCCO3)c2c1=O,test_scaffolds
CC(C(=O)NC1CC1)n1c2ccccc2c2cnn(C)c(=O)c21,test_scaffolds
CCC(C(=O)NC1CC1)n1c2ccccc2c2cnn(C)c(=O)c21,test_scaffolds
CC(OCC1CC1)C(=O)Nc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
CC(OCC1CC1)C(=O)Nc1cnc2c(c1)c(=O)n(C)c(=O)n2C,test_scaffolds
CC(OCC1CC1)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
CC(OCC1CC1)C(=O)Nc1cc(-n2cnnn2)ccc1Cl,test_scaffolds
Cc1ccc(CNc2nc(-c3ccco3)nn2C(=O)c2ccco2)o1,test_scaffolds
COc1cccc(NC(=O)c2cnc3sc(C)c(C)n3c2=O)c1,test_scaffolds
COc1ccc(NC(=O)c2cnc3sc(C)c(C)n3c2=O)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1cnc2sc(C)c(C)n2c1=O,test_scaffolds
c1ccc(OCCn2cnc3cc4c(cc32)OCCO4)cc1,test_scaffolds
Cc1ccccc1OCCn1cnc2cc3c(cc21)OCCO3,test_scaffolds
Cc1ccc(OCCn2cnc3cc4c(cc32)OCCO4)cc1C,test_scaffolds
Clc1ccc(OCCn2cnc3cc4c(cc32)OCCO4)cc1,test_scaffolds
COc1ccccc1OCCn1cnc2cc3c(cc21)OCCO3,test_scaffolds
COc1ccccc1OCCn1c(C)nc2cc3c(cc21)OCCO3,test_scaffolds
CCOc1ccccc1C(C)OC(=O)Cc1c(C)nn(C)c1C,test_scaffolds
CC(C)c1ccccc1NC(=O)CCc1nc(-c2cccnc2)no1,test_scaffolds
COc1cccc(NC(=O)CCc2nc(-c3cccnc3)no2)c1,test_scaffolds
Cc1cccc(NC(=O)CCc2nc(-c3cccnc3)no2)c1,test_scaffolds
COc1ccccc1NC(=O)CCc1nc(-c2cccnc2)no1,test_scaffolds
Cc1ccc(NC(=O)CCc2nc(-c3cccnc3)no2)cc1,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)Nc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(NC(=O)CCc2nc(-c3cccnc3)no2)c(C)c1,test_scaffolds
Cc1ccccc1NC(=O)CCc1nc(-c2cccnc2)no1,test_scaffolds
NC(=O)c1ccc(NC(=O)CCc2nc(-c3cccnc3)no2)cc1,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)NCc1cccnc1,test_scaffolds
Cc1ccc(NC(=O)CCc2nc(-c3cccnc3)no2)c(Cl)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CCc1nc(-c2cccnc2)no1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CCc1nc(-c2cccnc2)no1,test_scaffolds
CCc1ccc(NC(=O)CCc2nc(-c3cccnc3)no2)cc1,test_scaffolds
Cc1ccc(NC(=O)CCc2nc(-c3cccnc3)no2)cc1Cl,test_scaffolds
Cc1cc(C)c(NC(=O)CCc2nc(-c3cccnc3)no2)c(C)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)CCc2nc(-c3cccnc3)no2)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)CCc2nc(-c3cccnc3)no2)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)CCc1nc(-c2cccnc2)no1,test_scaffolds
Cc1cc(F)ccc1NC(=O)CCc1nc(-c2cccnc2)no1,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1cc(NC(=O)CCc2nc(-c3cccnc3)no2)ccc1F,test_scaffolds
Cc1c(F)cccc1NC(=O)CCc1nc(-c2cccnc2)no1,test_scaffolds
Cc1ccc(NC(=O)CCc2nc(-c3cccnc3)no2)c(F)c1,test_scaffolds
Cc1ccc(F)c(NC(=O)CCc2nc(-c3cccnc3)no2)c1,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)Nc1ccc(F)cc1Cl,test_scaffolds
Cc1cc(NC(=O)CCc2nc(-c3cccnc3)no2)ccc1Cl,test_scaffolds
Cc1cccc(C)c1NC(=O)CCc1nc(-c2cccnc2)no1,test_scaffolds
CC(C(=O)N(C)CC(=O)Nc1ccc2[nH]ncc2c1)n1cccn1,test_scaffolds
CCOc1c(Cl)cccc1NC(=O)CN1CCCS1(=O)=O,test_scaffolds
CC(OCC1CC1)C(=O)Nc1ccc(Sc2nncs2)cc1,test_scaffolds
CC(OCC1CC1)C(=O)N(Cc1ccccn1)c1ccc(Cl)cc1,test_scaffolds
Cc1ccc(CC(=O)N(C2CC2)C2CCc3ccccc32)cn1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3ccccc3Cl)no2)cc1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3ccc(Cl)cc3)no2)cc1,test_scaffolds
O=C(NCc1noc(-c2cccc(Cl)c2)n1)c1ccc(F)c(F)c1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3ccc(F)c(F)c3)no2)cc1,test_scaffolds
Cc1cccc(C(=O)NCc2noc(-c3cccc(C)c3)n2)c1,test_scaffolds
Cc1cccc(C(=O)NCc2noc(-c3cccc(Cl)c3)n2)c1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3cccc(C)c3)no2)cc1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3cc(C)ccc3C)no2)cc1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3ccccc3OC)no2)cc1,test_scaffolds
COc1cccc(C(=O)NCc2noc(-c3cccc(Cl)c3)n2)c1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3cccc(OC)c3)no2)cc1,test_scaffolds
O=C(NCc1noc(-c2cccc(Cl)c2)n1)c1ccccc1F,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3ccccc3F)no2)cc1,test_scaffolds
O=C(NCc1noc(-c2cccc(Cl)c2)n1)c1cccc(F)c1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3cccc(F)c3)no2)cc1,test_scaffolds
O=C(NCc1noc(-c2cccc(Cl)c2)n1)c1ccc(F)cc1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3ccc(F)cc3)no2)cc1,test_scaffolds
COc1ccc(C(=O)NCc2noc(-c3ccc(OC)cc3)n2)cc1,test_scaffolds
O=C(NCc1noc(-c2cccc(Cl)c2)n1)c1ccccc1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3ccccc3)no2)cc1,test_scaffolds
Cc1ccccc1C(=O)NCc1noc(-c2cccc(Cl)c2)n1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3ccccc3C)no2)cc1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3ccc(C)cc3C)no2)cc1,test_scaffolds
Cc1ccc(C(=O)NCc2noc(-c3cccc(Cl)c3)n2)cc1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3ccc(C)cc3)no2)cc1,test_scaffolds
N#Cc1cccc(C(=O)NCc2noc(-c3cccc(Cl)c3)n2)c1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3cccc(C#N)c3)no2)cc1,test_scaffolds
N#Cc1ccc(C(=O)NCc2noc(-c3cccc(Cl)c3)n2)cc1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3ccc(C#N)cc3)no2)cc1,test_scaffolds
O=C(CNC(=O)N1CCSc2ncccc21)NCc1ccco1,test_scaffolds
O=C(CNC(=O)N1CCSc2ncccc21)N1CCCC1,test_scaffolds
CN(Cc1ccco1)C(=O)CNC(=O)N1CCSc2ncccc21,test_scaffolds
CC(C)n1nnc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21,test_scaffolds
CCCn1nnc2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc21,test_scaffolds
CCCn1nnc2cc(C(=O)N3CCCCC3)ccc21,test_scaffolds
Cc1onc(-c2cccnc2)c1C(=O)NCc1cccs1,test_scaffolds
Cc1onc(-c2ccncc2)c1C(=O)NCCc1cccs1,test_scaffolds
Cc1nc2ccc(NC(=O)CNC(=O)CC(C)(C)C)cc2o1,test_scaffolds
COCCOc1ncccc1C(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(Cc3cccnc3)C(C)C)cc12,test_scaffolds
CC1CC1C(=O)NCCC(=O)Nc1cccc(-c2nccs2)c1,test_scaffolds
Cc1noc(CCCC(=O)Nc2cccc(-c3nccs3)c2)n1,test_scaffolds
CCOc1ccccc1CN(C)C(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
COCCNC(=O)c1cc(=O)nc2sc(N3CCCCC3)nn12,test_scaffolds
CCCCNC(=O)c1cc(=O)nc2sc(N3CCCCC3)nn12,test_scaffolds
CC1CCN(c2nn3c(C(=O)NC(C)C)cc(=O)nc3s2)CC1,test_scaffolds
CCCCNC(=O)c1cc(=O)nc2sc(N3CCC(C)CC3)nn12,test_scaffolds
CCCCNC(=O)c1cc(=O)nc2sc(N3CCCC(C)C3)nn12,test_scaffolds
CCc1noc2nc(C)nc(NCCc3ccc(OC)c(OC)c3)c12,test_scaffolds
Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCC1,test_scaffolds
Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NCc1ccco1,test_scaffolds
Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)N1CCCCC1,test_scaffolds
CCOc1ccccc1CNC(=O)c1cccn1-c1cccnc1,test_scaffolds
COc1ccc(CNC(=O)c2cccn2-c2cccnc2C)cc1,test_scaffolds
COc1ccccc1CNC(=O)c1cccn1-c1cccnc1C,test_scaffolds
CCOc1ccccc1CNC(=O)c1cccn1-c1cccnc1C,test_scaffolds
CSc1ccc(CNC(=O)c2cccn2-c2cccnc2C)cc1,test_scaffolds
CCOc1ccc(CNC(=O)c2cccn2-c2cccnc2C)cc1,test_scaffolds
Cc1ccc(-c2nc(CCN(C)C(=O)NCC3CCCO3)no2)cc1,test_scaffolds
CN(CCc1noc(-c2ccc(F)cc2)n1)C(=O)NCC1CCCO1,test_scaffolds
CN(CCc1noc(C2CCCCC2)n1)C(=O)c1ccc(Cl)cc1,test_scaffolds
CN(CCc1noc(C2CCCCC2)n1)C(=O)c1cccc(Cl)c1,test_scaffolds
CN(CCc1noc(C2CCCCC2)n1)C(=O)c1ccc(C#N)cc1,test_scaffolds
Cc1ccccc1C(=O)N(C)CCc1noc(C2CCCCC2)n1,test_scaffolds
Cc1ccc(C(=O)N(C)CCc2noc(C3CCCCC3)n2)cc1,test_scaffolds
COc1ccc(C(=O)N(C)CCc2noc(C3CCCCC3)n2)cc1,test_scaffolds
COc1ccccc1C(=O)N(C)CCc1noc(C2CCCCC2)n1,test_scaffolds
CN(CCc1noc(C2CCCCC2)n1)C(=O)c1c(F)cccc1F,test_scaffolds
CN(CCc1noc(C2CCCCC2)n1)C(=O)c1ccccc1Cl,test_scaffolds
CN(CCc1noc(C2CCCCC2)n1)C(=O)c1ccc(F)cc1,test_scaffolds
CN(CCc1noc(C2CCCCC2)n1)C(=O)c1ccccc1,test_scaffolds
CN(CCc1noc(C2CCCCC2)n1)C(=O)c1cccc(F)c1,test_scaffolds
CN(CCc1noc(-c2ccccc2)n1)C(=O)CC1CCCC1,test_scaffolds
CN(CCc1noc(-c2ccc(F)cc2)n1)C(=O)CC1CCCC1,test_scaffolds
COC(=O)C(NC(=O)Cc1cccc(F)c1)c1ccccc1,test_scaffolds
COC(=O)C(NC(=O)CCc1ccc2c(c1)OCO2)c1ccccc1,test_scaffolds
COC(=O)C(NC(=O)Cc1c[nH]c2ccccc12)c1ccccc1,test_scaffolds
COC(=O)C(NC(=O)Cc1ccc(F)cc1)c1ccccc1,test_scaffolds
Cc1nc(-c2cc(S(=O)(=O)NCc3ccco3)c(C)s2)no1,test_scaffolds
Cc1nc(-c2ccc(C(=O)NCc3ccco3)cc2)no1,test_scaffolds
CCc1nc(-c2ccc(C(=O)NCc3ccco3)cc2)no1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(-c3noc(C4CC4)n3)c2)s1,test_scaffolds
N#Cc1ccc(C(=O)Nc2cccc(-c3noc(C4CC4)n3)c2)c(F)c1,test_scaffolds
Cc1sc(C)c(S(=O)(=O)NCc2ccccc2)c1-c1ccno1,test_scaffolds
Cc1ccc2c(c1)C(C)(C)C(=O)N2CC(=O)N(C)Cc1ccco1,test_scaffolds
CC(=O)N(C)CC(=O)NC1(c2ccc(F)cc2)CCCC1,test_scaffolds
COCCOc1ncccc1C(=O)NCc1cccc2ccccc12,test_scaffolds
O=C(c1cc[nH]n1)N(Cc1ccccc1)Cc1ccccc1,test_scaffolds
Cc1nc2cc(C(=O)N3CCCC3)ccc2n(Cc2ccccc2)c1=O,test_scaffolds
CCCn1c(=O)c2ccccc2n2c(=O)n(CC#N)nc12,test_scaffolds
CC(C)CCn1c(=O)c2ccccc2n2c(=O)n(CC#N)nc12,test_scaffolds
CC(C)OCCCn1c(=O)c2ccccc2n2c(=O)n(CC#N)nc12,test_scaffolds
Cn1cc(CCC(=O)NCC2CCCO2)c(-c2ccccc2)n1,test_scaffolds
Cc1ccc(-c2nn(C)cc2CCC(=O)NCC2CCCO2)cc1,test_scaffolds
Cn1cc(CCC(=O)NCC2CCCO2)c(-c2ccc(F)cc2)n1,test_scaffolds
CCNC(=O)N1CCc2cc(S(=O)(=O)NCc3ccco3)ccc21,test_scaffolds
CNC(=O)N1CCc2cc(S(=O)(=O)NCc3cccnc3)ccc21,test_scaffolds
CNC(=O)N1CCc2cc(S(=O)(=O)NCc3ccccc3)ccc21,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)NCCc2c(C)nn(C)c2C)c1,test_scaffolds
CC(OCC1CC1)C(=O)NCc1cccc(NC(=O)N2CCCC2)c1,test_scaffolds
CCCC(=O)NCC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
CCCC(=O)NCC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
CC1=NC(C(=O)NC2CC2)=C(C)C1S(=O)(=O)N1CCCCCC1,test_scaffolds
Cc1nc2ccccc2c(=O)n1Cc1noc(-c2ccc(C#N)cc2)n1,test_scaffolds
Cc1cc(C)cc(-c2nc(Cn3c(C)nc4ccccc4c3=O)no2)c1,test_scaffolds
COc1ccc(-c2nc(Cn3c(C)nc4ccccc4c3=O)no2)cc1,test_scaffolds
COc1cccc(-c2nc(Cn3c(C)nc4ccccc4c3=O)no2)c1,test_scaffolds
Cc1nc2ccccc2c(=O)n1Cc1noc(-c2ccc(F)cc2)n1,test_scaffolds
Cc1ccc(-c2nc(Cn3c(C)nc4ccccc4c3=O)no2)c(C)c1,test_scaffolds
COc1ccccc1-c1nc(Cn2c(C)nc3ccccc3c2=O)no1,test_scaffolds
Cc1nc2ccccc2c(=O)n1Cc1noc(-c2ccccc2)n1,test_scaffolds
Cc1nc2ccccc2c(=O)n1Cc1noc(COc2ccccc2)n1,test_scaffolds
Cc1nc2ccccc2c(=O)n1Cc1noc(-c2ccccc2F)n1,test_scaffolds
CCc1nc2ccccc2c(=O)n1Cc1noc(-c2ccccc2C)n1,test_scaffolds
Cc1cc(C)cc(-c2nc(Cn3cnc4ccccc4c3=O)no2)c1,test_scaffolds
COc1cccc(-c2nc(Cn3cnc4ccccc4c3=O)no2)c1,test_scaffolds
Cc1ccc(-c2nc(Cn3cnc4ccccc4c3=O)no2)c(C)c1,test_scaffolds
CCOc1ccccc1-c1nc(Cn2cnc3ccccc3c2=O)no1,test_scaffolds
COc1ccccc1-c1nc(Cn2cnc3ccccc3c2=O)no1,test_scaffolds
Cc1cccc(OCc2nc(Cn3cnc4ccccc4c3=O)no2)c1,test_scaffolds
O=c1c2ccccc2ncn1Cc1noc(COc2ccccc2)n1,test_scaffolds
O=c1c2ccccc2ncn1Cc1noc(-c2ccccc2F)n1,test_scaffolds
Cc1ccc(-c2nc(Cn3cnc4ccccc4c3=O)no2)cc1F,test_scaffolds
COc1ccc(C(=O)NC2C3C=CC(C3)C2O)cc1,test_scaffolds
O=C(NC1C2C=CC(C2)C1O)c1ccc(Cl)cc1,test_scaffolds
CCOC(=O)c1cnc2cc(F)ccc2c1NCCO,test_scaffolds
CCOC(=O)c1cnc2cc(Cl)c(OC)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2cc(Cl)c(OC)cc2c1N(C)C,test_scaffolds
CCOC(=O)c1cnc2cc(Cl)c(OC)cc2c1NC,test_scaffolds
COC(=O)COc1cc(C)nc2cc(Cl)c(OC)cc12,test_scaffolds
CCOC(=O)c1cnc2cc(Cl)c(OC)cc2c1NCCO,test_scaffolds
CCOC(=O)c1cnc2c(OC)cc(C)cc2c1Cl,test_scaffolds
CCOC(=O)c1cnc2c(OC)cc(C)cc2c1N,test_scaffolds
COC(=O)COc1cc(C)nc2c(OC)cc(C)cc12,test_scaffolds
CCOC(=O)COc1cc(C)nc2c(OC)cc(C)cc12,test_scaffolds
CCOC(=O)c1cnc2c(OC)ccc(Cl)c2c1N(C)C,test_scaffolds
COC(=O)COc1cc(C)nc2c(OC)ccc(Cl)c12,test_scaffolds
CCOC(=O)c1cnc2c(OC)ccc(Cl)c2c1NCCO,test_scaffolds
COC(=O)COc1cc(C)nc2c(C)cc(F)cc12,test_scaffolds
CCOC(=O)COc1cc(C)nc2c(C)cc(F)cc12,test_scaffolds
Cc1cc(OCC(=O)OC(C)C)c2cc(F)cc(C)c2n1,test_scaffolds
CCOC(=O)c1cnc2c(C)cc(F)cc2c1NCCO,test_scaffolds
CCOC(=O)COc1ccnc2c(C)cc(F)cc12,test_scaffolds
COC(=O)C(C)Oc1ccnc2c(C)cc(F)cc12,test_scaffolds
CCOC(=O)COc1ccnc2c(CC)cccc12,test_scaffolds
COC(=O)COc1cc(C)nc2c(C)ccc(F)c12,test_scaffolds
CCOC(=O)COc1cc(C)nc2c(C)ccc(F)c12,test_scaffolds
CCOC(=O)c1cnc2c(C)ccc(F)c2c1NCCO,test_scaffolds
CCOC(=O)COc1ccnc2c(C)ccc(F)c12,test_scaffolds
COC(=O)C(C)Oc1ccnc2c(C)ccc(F)c12,test_scaffolds
CCOC(=O)c1cnc2c(F)ccc(F)c2c1N(C)C,test_scaffolds
CCOC(=O)c1cnc2c(F)ccc(F)c2c1N(CC)CC,test_scaffolds
COC(=O)COc1cc(C)nc2c(F)ccc(F)c12,test_scaffolds
CCOC(=O)COc1cc(C)nc2c(F)ccc(F)c12,test_scaffolds
Cc1cc(OCC(=O)OC(C)C)c2c(F)ccc(F)c2n1,test_scaffolds
CCOC(=O)c1cnc2c(F)ccc(F)c2c1NCCO,test_scaffolds
COC(=O)COc1ccnc2c(F)ccc(F)c12,test_scaffolds
CCOC(=O)COc1ccnc2c(F)ccc(F)c12,test_scaffolds
COC(=O)C(C)Oc1ccnc2c(F)ccc(F)c12,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2nc(-c3cccs3)n[nH]2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(c2nc(-c3cccnc3)n[nH]2)CC1,test_scaffolds
Cc1cccc2c(=O)nc(CNCc3ccco3)[nH]c12,test_scaffolds
COc1ccc(C(=O)NCCn2cnc3ccccc32)cc1OC,test_scaffolds
CCOc1ccc(C(=O)NCCn2cnc3ccccc32)cc1,test_scaffolds
CCn1c(=O)c(C)nc2cc(-c3noc(CNC(C)=O)n3)ccc21,test_scaffolds
CCCn1c(=O)c(C)nc2cc(-c3noc(CNC(C)=O)n3)ccc21,test_scaffolds
C=CCn1c(=O)oc2ccc(C(=O)Nc3ccc(C)cn3)cc21,test_scaffolds
C=CCn1c(=O)oc2ccc(C(=O)NCCC3=CCCCC3)cc21,test_scaffolds
CC1=CC(C)=NC1C(=O)N1CCCC(C(=O)N2CCCCCC2)C1,test_scaffolds
CC1=NC(C(=O)N2CCCC(C(=O)NC3CCCC3)C2)C(C)=C1C,test_scaffolds
CC1=NC(C(=O)N2CCCC(C(=O)N3CCCCCC3)C2)C(C)=C1C,test_scaffolds
COC(=O)C1=C(C)N=C(C(=O)N2CCCC(C(=O)NC(C)C)C2)C1C,test_scaffolds
CCCNC(=O)C1CCCN(C(=O)C2=NC(C)=C(C(=O)OC)C2C)C1,test_scaffolds
Cc1cc(C(=O)N2CCCCCC2)ccc1-n1nnc2cccnc21,test_scaffolds
O=C(CCCn1cccn1)NC1CCSc2c(F)cccc21,test_scaffolds
Cc1cn(CC(=O)Nc2ccccc2S(C)(=O)=O)c2ccccc12,test_scaffolds
CCN(C(=O)c1ccc(OC)c(-c2ccccc2)c1)C1CC1,test_scaffolds
COc1ccnc(N2CCC(c3c[nH]c4ncccc34)CC2)n1,test_scaffolds
Cn1ncc2c(N3CCC(c4c[nH]c5ncccc45)CC3)ncnc21,test_scaffolds
COc1ccnc(NCCc2ccccc2C(F)(F)F)n1,test_scaffolds
FC(F)(F)c1ccccc1CCNc1ncccn1,test_scaffolds
Cc1cccc(NC(=O)Cn2cc(C)c3ccccc32)c1C(N)=O,test_scaffolds
Cc1ncc(CN(C)C(=O)C(c2ccccc2)n2cccn2)s1,test_scaffolds
Cc1nnc(-c2ccc(S(=O)(=O)NC3CCCC3)s2)o1,test_scaffolds
Cc1nnc(-c2ccc(S(=O)(=O)N3CCc4ccccc43)s2)o1,test_scaffolds
CC(C)CCc1nc(CSc2nccn2C)cs1,test_scaffolds
CNC(=O)C1CCN(c2ccc(=O)n(-c3ccc(OC)cc3)n2)CC1,test_scaffolds
CCc1ccc(-n2nc(N3CCC(C(=O)NC)CC3)ccc2=O)cc1,test_scaffolds
CNC(=O)C1CCN(c2ccc(=O)n(-c3cccc(F)c3)n2)CC1,test_scaffolds
CNC(=O)C1CCCN(c2ccc(=O)n(-c3ccc(OC)cc3)n2)C1,test_scaffolds
CNC(=O)C1CCCN(c2ccc(=O)n(-c3cccc(F)c3)n2)C1,test_scaffolds
CCS(=O)(=O)N1CCN(c2cc(-c3ccccc3C)ncn2)CC1,test_scaffolds
Cc1ccccc1-c1cc(N2CCN(S(C)(=O)=O)CC2)ncn1,test_scaffolds
COc1cccc(-c2cc(N3CCN(S(C)(=O)=O)CC3)ncn2)c1,test_scaffolds
CCN1CCN(C(=O)NC2CCCCC2)c2cccnc21,test_scaffolds
Cn1nccc1C(=O)N1CCN(Cc2ccccc2)c2ncccc21,test_scaffolds
CCN1CCN(C(=O)Cc2ccc(OC)cc2)c2cccnc21,test_scaffolds
Cc1ccc(CN2CCN(C(=O)c3ccnn3C)c3cccnc32)cc1,test_scaffolds
Fc1cccc2c1N(Cc1noc(C3CC3)n1)CCC2,test_scaffolds
CCCCc1nc(CN2CCOc3ccccc32)no1,test_scaffolds
Cc1cn(CC(=O)Nc2ccc(Cl)cc2C(N)=O)c2ccccc12,test_scaffolds
CCCn1c(=O)c2sc3ncccc3c2n(CC(N)=O)c1=O,test_scaffolds
CCCS(=O)(=O)c1ccc(NC2CCCCCC2)nn1,test_scaffolds
CC(C)(C)S(=O)(=O)c1ccc(NCc2cccs2)nn1,test_scaffolds
CCS(=O)(=O)N1CCC(CCc2ccccc2)CC1,test_scaffolds
CCCCS(=O)(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
O=C(CSc1ccc(N2CCOCC2)nn1)Nc1cccc(F)c1,test_scaffolds
CC(C)NC(=O)Cn1nc2c3c4c(sc3ncn2c1=O)CCCC4,test_scaffolds
Cn1nc2n(Cc3ccccc3)c(=O)c3sccc3n2c1=O,test_scaffolds
COc1ccc(Cn2c(=O)c3sccc3n3c(=O)n(C)nc23)cc1,test_scaffolds
COc1ccccc1Cn1c(=O)c2sccc2n2c(=O)n(C)nc12,test_scaffolds
Cn1nc2n(Cc3ccc(Cl)cc3)c(=O)c3sccc3n2c1=O,test_scaffolds
CCc1ccc(Cn2c(=O)c3sccc3n3c(=O)n(C)nc23)cc1,test_scaffolds
CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccccn3)ccc21,test_scaffolds
CN(CCCOc1ccc(S(C)(=O)=O)cc1)c1cccc(F)n1,test_scaffolds
O=C(CSc1nc2ccccc2n2cnnc12)NCc1ccco1,test_scaffolds
CCCCS(=O)(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
COCCNC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1,test_scaffolds
CCN(CC)C(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1,test_scaffolds
CC(C)OCCCNC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1,test_scaffolds
CC(C)CCNC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1,test_scaffolds
CCOCCCNC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1,test_scaffolds
CCNC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1,test_scaffolds
CCCNC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1,test_scaffolds
O=S(=O)(c1cccs1)N1CCC(c2c[nH]c3ncccc23)CC1,test_scaffolds
CS(=O)(=O)N1CCC(N2CCN(Cc3ccccc3)C2=O)CC1,test_scaffolds
NS(=O)(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
O=C(NCc1ccco1)c1ccc2cnn(Cc3ccc(F)cc3)c2c1,test_scaffolds
Cc1cc(-c2ccc(S(=O)(=O)NCc3cccs3)o2)on1,test_scaffolds
Cc1noc(-c2ccc(S(=O)(=O)NCc3cccs3)o2)c1C,test_scaffolds
COCCNC(=O)Cn1c(C)nc2onc(C)c2c1=O,test_scaffolds
CC(=O)c1cccc(OCC(=O)NCC(=O)Nc2cccc(F)c2)c1,test_scaffolds
O=C(NCc1cccc(OC(F)F)c1)C1CCCN1C(=O)C1CC1,test_scaffolds
Cc1ccc(C(=O)N(Cc2cccc(F)c2)CC2CCCO2)c(=O)[nH]1,test_scaffolds
Cn1c(=O)c(C(=O)N2CCCC2)nn(-c2ccc(Cl)cc2)c1=O,test_scaffolds
Cc1nn(C(=O)c2ccco2)c(C)c1S(=O)(=O)N1CCOCC1,test_scaffolds
O=C(c1ccc2nc(Cc3ccccc3)oc2c1)N1CCOCC1,test_scaffolds
COCCNC(=O)c1ccc2nc(C(C)C)oc2c1,test_scaffolds
CCOCCCNC(=O)c1ccc2nc(C(C)C)oc2c1,test_scaffolds
O=C(C1CCC1)N1CC(OCc2cccc(F)c2)C1,test_scaffolds
CC(=O)N1CCc2cc(CNC(=O)NCC3CCCO3)ccc21,test_scaffolds
CCC(=O)N1CCc2cc(CNC(=O)NCC3CCCO3)ccc21,test_scaffolds
O=C(NCCc1n[nH]c(-c2ccccc2)n1)C1CCCCC1,test_scaffolds
COc1ccc(-c2nc(CCNC(=O)C3CCCCC3)n[nH]2)cc1,test_scaffolds
Cc1ccc(Cc2nc(CCNC(=O)C3CCC3)n[nH]2)cc1,test_scaffolds
Cc1ccc(Cc2nc(CCNC(=O)c3ccco3)n[nH]2)cc1,test_scaffolds
Cc1cccc(Cc2nc(CCNC(=O)c3ccco3)n[nH]2)c1,test_scaffolds
O=C(NCCc1n[nH]c(-c2ccc(F)c(F)c2)n1)C1CCCCC1,test_scaffolds
O=S(=O)(NCCc1n[nH]c(-c2ccccc2)n1)c1ccccc1,test_scaffolds
Cc1cccc(S(=O)(=O)NCCc2n[nH]c(-c3ccccc3)n2)c1,test_scaffolds
O=S(=O)(NCCc1n[nH]c(-c2ccc(F)cc2)n1)c1ccccc1,test_scaffolds
CCOC(=O)c1c(C)c(CCC(=O)N2CCCCC2)n(CC)c1C,test_scaffolds
CCOC(=O)c1c(C)c(CCC(=O)N2CCC(C)CC2)n(C)c1C,test_scaffolds
CCOC(=O)c1c(C)c(CCC(=O)N2CCCCC2)n(C)c1C,test_scaffolds
CCOC(=O)CN(Cc1ccc(F)cc1)C(=O)C1CC1,test_scaffolds
CCc1ccc(NS(=O)(=O)c2cc3[nH]c(=O)[nH]c3cc2C)cc1,test_scaffolds
CCc1cccc(NS(=O)(=O)c2cc3[nH]c(=O)[nH]c3cc2C)c1,test_scaffolds
Cc1cc2c(cc1S(=O)(=O)Nc1cccc(F)c1)n(C)c(=O)n2C,test_scaffolds
Cc1cc2c(cc1S(=O)(=O)Nc1ccc(F)cc1)n(C)c(=O)n2C,test_scaffolds
Cc1cccc(NS(=O)(=O)c2cc3c(cc2C)n(C)c(=O)n3C)c1,test_scaffolds
Cc1ccc(NS(=O)(=O)c2cc3c(cc2C)n(C)c(=O)n3C)cc1,test_scaffolds
Cc1cc2c(cc1S(=O)(=O)Nc1ccccc1)n(C)c(=O)n2C,test_scaffolds
Cc1ccccc1NS(=O)(=O)c1cc2c(cc1C)n(C)c(=O)n2C,test_scaffolds
Cc1ccccc1NS(=O)(=O)c1cc2[nH]c(=O)[nH]c2cc1Cl,test_scaffolds
CC(=O)Nc1cc(C)ccc1OCc1cc(=O)n2ccsc2n1,test_scaffolds
CCC(=O)Nc1ccc(C)cc1OCc1cc(=O)n2ccsc2n1,test_scaffolds
CC(=O)Nc1cc(C)ccc1OCc1cc(=O)n2c(C)csc2n1,test_scaffolds
CC(=O)Nc1cc(C)ccc1OCc1cc(=O)n2cc(C)sc2n1,test_scaffolds
Cn1cc(C(=O)OCCOc2ccccc2)c2ccccc2c1=O,test_scaffolds
O=C(NCc1c(-c2ccc(F)cc2)nc2n1CCS2)c1ccco1,test_scaffolds
CCC(=O)N1CCc2cc(CNC(=O)c3ccccn3)ccc21,test_scaffolds
COc1cc(NC(=O)c2cnc3scc(C)n3c2=O)cc(OC)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)c(Cl)c1,test_scaffolds
CCc1cccc(NC(=O)c2cnc3scc(C)n3c2=O)c1,test_scaffolds
COc1cc(-c2cc(C)no2)ccc1S(=O)(=O)N1CCOCC1,test_scaffolds
Cc1cc(-c2ccc(S(=O)(=O)N3CCOCC3)c(C)c2)on1,test_scaffolds
Cn1nnc2cc(-c3noc(C4CCCCC4)n3)ccc21,test_scaffolds
O=C(Nc1nn2c(C3CCCCC3)nnc2s1)C1CC1,test_scaffolds
Cc1ccc(-c2nnc3sc(NC(=O)C4CC4)nn23)cc1F,test_scaffolds
CCCc1nnc2sc(NC(=O)COc3ccccc3C)nn12,test_scaffolds
CCCc1nnc2sc(NC(=O)COc3cc(C)ccc3C)nn12,test_scaffolds
Cc1cc(C)cc(OCC(=O)Nc2nn3c(C)nnc3s2)c1,test_scaffolds
CCc1ccccc1OCC(=O)Nc1nn2c(C)nnc2s1,test_scaffolds
CCCc1nnc2sc(NC(=O)COc3ccc(CC)cc3)nn12,test_scaffolds
CCCc1nnc2sc(NC(=O)COc3ccccc3F)nn12,test_scaffolds
Cc1nnc2sc(NC(=O)C(C)Oc3ccccc3)nn12,test_scaffolds
O=C(CCCSc1nnc(-c2ccccc2)o1)Nc1nccs1,test_scaffolds
O=C(Nc1nccs1)Sc1nnc(-c2ccc(F)cc2)o1,test_scaffolds
CCc1cc(C2CCCN2C(=O)NCc2ccccc2)on1,test_scaffolds
CCc1cc(C2CCCN2C(=O)NCc2cccc(OC)c2)on1,test_scaffolds
CCC(NC(=O)c1ccccc1)c1ccc2c(c1)OCCCO2,test_scaffolds
CCC(NC(=O)c1ccc(C)cc1)c1ccc2c(c1)OCCCO2,test_scaffolds
CCC(NC(=O)c1ccc(F)cc1)c1ccc2c(c1)OCCCO2,test_scaffolds
CCC(NC(=O)c1ccccc1F)c1ccc2c(c1)OCCCO2,test_scaffolds
O=C(NCc1ccc2c(c1)OCCCO2)c1ccccc1F,test_scaffolds
COc1cc2c(cc1CNC(=O)c1ccccc1)OCCCO2,test_scaffolds
COc1cc2c(cc1CNC(=O)c1ccc(C)cc1)OCCCO2,test_scaffolds
COc1cc2c(cc1CNC(=O)c1ccc(F)cc1)OCCCO2,test_scaffolds
COc1cc2c(cc1CNC(=O)c1ccccc1F)OCCCO2,test_scaffolds
Cc1cc2c(cc1CNC(=O)c1ccc(F)cc1)OCCCO2,test_scaffolds
Cc1cc2c(cc1CNC(=O)c1ccccc1F)OCCCO2,test_scaffolds
COc1cc2c(cc1CNC(=O)c1ccc(C)c(C)c1)OCCCO2,test_scaffolds
CCN1CCN(C(=O)c2cnn3c4c(cnc23)C(=O)CCC4)CC1,test_scaffolds
CC1(C)CC(=O)c2cnc3c(C(=O)NCc4cccnc4)cnn3c2C1,test_scaffolds
Cc1cccc(C(=O)NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
Cc1cccc(C(=O)NCc2noc(-c3ccc(F)cc3)n2)c1,test_scaffolds
Cc1ccc(C)c(C(=O)NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
Cc1ccc(C)c(C(=O)NCc2noc(-c3ccc(F)cc3)n2)c1,test_scaffolds
Cc1cccc(C(=O)NCc2noc(-c3ccc(F)cc3)n2)c1C,test_scaffolds
COc1ccccc1C(=O)NCc1noc(-c2ccccc2)n1,test_scaffolds
COc1ccccc1C(=O)NCc1noc(-c2ccc(F)cc2)n1,test_scaffolds
COc1cccc(C(=O)NCc2noc(-c3ccc(F)cc3)n2)c1,test_scaffolds
O=C(NCc1noc(-c2ccc(F)cc2)n1)c1cccc(Cl)c1,test_scaffolds
O=C(NCc1noc(-c2ccccc2)n1)c1ccccc1F,test_scaffolds
O=C(NCc1noc(-c2ccc(F)cc2)n1)c1ccccc1F,test_scaffolds
Cc1ccc(-c2nc(CNC(=O)c3cccc(F)c3)no2)cc1,test_scaffolds
O=C(NCc1noc(-c2ccc(F)cc2)n1)c1cccc(F)c1,test_scaffolds
O=C(NCc1noc(-c2ccccc2)n1)c1ccc(F)cc1,test_scaffolds
O=C(NCc1noc(-c2ccc(F)cc2)n1)c1ccc(F)cc1,test_scaffolds
COc1ccc(C(=O)NCc2noc(-c3ccc(C)cc3)n2)cc1,test_scaffolds
COc1ccc(C(=O)NCc2noc(-c3ccc(F)cc3)n2)cc1,test_scaffolds
O=C(NCc1noc(-c2ccccc2)n1)c1ccccc1,test_scaffolds
O=C(NCc1noc(-c2ccc(F)cc2)n1)c1ccccc1,test_scaffolds
Cc1ccccc1C(=O)NCc1noc(-c2ccccc2)n1,test_scaffolds
Cc1ccccc1C(=O)NCc1noc(-c2ccc(F)cc2)n1,test_scaffolds
Cc1ccc(C(=O)NCc2noc(-c3ccc(F)cc3)n2)c(C)c1,test_scaffolds
Cc1ccc(C(=O)NCc2noc(-c3ccccc3)n2)cc1,test_scaffolds
Cc1ccc(C(=O)NCc2noc(-c3ccc(F)cc3)n2)cc1,test_scaffolds
Cc1ccc(-c2nc(CNC(=O)c3cccc(C#N)c3)no2)cc1,test_scaffolds
N#Cc1cccc(C(=O)NCc2noc(-c3ccc(F)cc3)n2)c1,test_scaffolds
Cc1ccc(-c2nc(CNC(=O)c3ccc(C#N)cc3)no2)cc1,test_scaffolds
N#Cc1ccc(C(=O)NCc2noc(-c3ccc(F)cc3)n2)cc1,test_scaffolds
COc1ccc(C(=O)NCc2noc(-c3ccccc3)n2)cc1C#N,test_scaffolds
COc1ccc(C(=O)NCc2noc(-c3ccc(C)cc3)n2)cc1C#N,test_scaffolds
COc1cc(OC)cc(C(=O)NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
O=C(NCc1noc(-c2ccccc2)n1)c1cccc(F)c1F,test_scaffolds
O=C(NCc1noc(-c2ccc(F)cc2)n1)c1cccc(F)c1F,test_scaffolds
CCOc1ccccc1C(=O)NCc1noc(-c2ccccc2)n1,test_scaffolds
CCOc1ccccc1C(=O)NCc1noc(-c2ccc(F)cc2)n1,test_scaffolds
CCCNC(=O)N1CCC(N2CCN(Cc3ccccc3)C2=O)CC1,test_scaffolds
CC(C)NC(=O)N1CCC(N2CCN(Cc3ccccc3)C2=O)CC1,test_scaffolds
O=C(c1ccc(-c2ccc(N3CCCCC3)nn2)cc1)N1CCCC1,test_scaffolds
O=C(Nc1ccccc1)c1ccc(-c2cc(N3CCCC3)ncn2)cc1,test_scaffolds
O=C(Nc1ccccc1)c1nnc(CNC(=O)C2CCC2)s1,test_scaffolds
O=C(CC1CCCC1)NCc1nnc(C(=O)Nc2ccccc2)s1,test_scaffolds
CC(C)C(=O)NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1,test_scaffolds
CCC(=O)NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1,test_scaffolds
CCCC(=O)NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1,test_scaffolds
CNC(=O)NCc1nnc(C(=O)Nc2ccc3c(c2)OCO3)s1,test_scaffolds
Cn1c(C(=O)NC2CCOCC2)c(Cl)c2ccccc21,test_scaffolds
Cc1noc(C)c1CCNC(=O)c1csc(-c2ccncc2)n1,test_scaffolds
Cc1ccc2c(c1)OCC(=O)N2Cc1nc(-c2ccccn2)no1,test_scaffolds
Cc1ccc2c(c1)N(Cc1nc(-c3ccccn3)no1)C(=O)CO2,test_scaffolds
Cc1ccc(CN(C(=O)c2ccncc2)C2CCc3ccccc32)cc1,test_scaffolds
CCn1ncc(NC(=O)c2ccccc2)c(N(C)C)c1=O,test_scaffolds
CC(=O)c1ccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)cc1,test_scaffolds
Cc1ccnc(N2CCC(C(=O)Nc3ccncc3)CC2)n1,test_scaffolds
COc1ccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)cc1,test_scaffolds
Cc1ccnc(N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)n1,test_scaffolds
CC(=O)c1cccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)c1,test_scaffolds
CSc1cccc(NC(=O)C2CCN(c3nccc(C)n3)CC2)c1,test_scaffolds
Cc1ccnc(N2CCC(C(=O)Nc3cc(F)ccc3F)CC2)n1,test_scaffolds
Cc1ccnc(N2CCC(C(=O)Nc3ccc(F)cc3C)CC2)n1,test_scaffolds
Cc1ncc(-c2ccc(S(=O)(=O)NC3CCCCC3)s2)o1,test_scaffolds
Cc1ncc(-c2ccc(S(=O)(=O)N3CCCCCC3)s2)o1,test_scaffolds
COc1ccc(OC)c(CCC(=O)Nc2c(C)nn(C(C)C)c2C)c1,test_scaffolds
Cc1nn(C(C)C)c(C)c1NC(=O)Cc1csc(-c2ccco2)n1,test_scaffolds
O=C(Nc1nc2c(F)cccc2s1)c1ccncc1,test_scaffolds
CCn1c(=O)n(C2CCCCC2O)c2ccccc21,test_scaffolds
CC(C)n1c(=O)n(C2CCCCC2O)c2ccccc21,test_scaffolds
C=C(C)n1c(=O)n(C2CCCCC2O)c2ccccc21,test_scaffolds
O=C(Nc1ccc2nc[nH]c2c1)Oc1ccccc1,test_scaffolds
O=C(Cc1ccccc1)Nc1ccc2[nH]cnc2c1,test_scaffolds
Cc1nc2ccc(NC(=O)Oc3ccccc3)cc2[nH]1,test_scaffolds
O=C(Nc1ccc2nc(CO)[nH]c2c1)Oc1ccccc1,test_scaffolds
O=C(Nc1ccc2[nH]c(CO)nc2c1)C1CCCCC1,test_scaffolds
O=C(Nc1ccc2nc(CO)[nH]c2c1)c1ccncc1,test_scaffolds
CC(O)c1nc2ccc(NC(=O)Oc3ccccc3)cc2[nH]1,test_scaffolds
CC(O)c1nc2cc(NC(=O)Cc3ccccc3)ccc2[nH]1,test_scaffolds
CCC(C(=O)Nc1ccc2[nH]c(C(C)O)nc2c1)c1ccccc1,test_scaffolds
CCC(C(=O)Nc1ccc2[nH]c(CO)nc2c1)c1ccccc1,test_scaffolds
CC(O)c1nc2cc(NC(=O)C3CCCCC3)ccc2[nH]1,test_scaffolds
CC(O)c1nc2ccc(NC(=O)c3ccncc3)cc2[nH]1,test_scaffolds
O=C(Nc1ccc2nc(CCCO)[nH]c2c1)c1ccncc1,test_scaffolds
O=C(Nc1ccc2nc(CCCO)[nH]c2c1)Oc1ccccc1,test_scaffolds
CCC(C(=O)Nc1ccc2[nH]c(CCCO)nc2c1)c1ccccc1,test_scaffolds
CC(O)CCc1nc2ccc(NC(=O)Oc3ccccc3)cc2[nH]1,test_scaffolds
CC(O)CCc1nc2cc(NC(=O)C3CCCCC3)ccc2[nH]1,test_scaffolds
CC(O)CCc1nc2ccc(NC(=O)c3ccncc3)cc2[nH]1,test_scaffolds
Cc1cccc(-c2cc(N3CCN(C(=O)NC(C)C)CC3)ncn2)c1,test_scaffolds
CCCN1C(=O)c2ccc(C(=O)N3CCCCC3)cc2S1(=O)=O,test_scaffolds
CCCNC(=O)N1CCN(c2cc(-c3ccc(F)cc3)ncn2)CC1,test_scaffolds
CCCNC(=O)N1CCN(c2cc(-c3cccc(F)c3)ncn2)CC1,test_scaffolds
CC(C)NC(=O)N1CCN(c2cc(-c3cccc(F)c3)ncn2)CC1,test_scaffolds
CCCNC(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1,test_scaffolds
CC(C)NC(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1,test_scaffolds
CCC(C)NC(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1,test_scaffolds
COCCNC(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1,test_scaffolds
COC(=O)NCCc1nc(-c2ccccc2)cs1,test_scaffolds
CCCCC(=O)NCCc1nc(-c2ccccc2)cs1,test_scaffolds
COc1ccc2cc(NC(=O)C(C)(C)C)cnc2c1,test_scaffolds
CCCCC(=O)Nc1cnc2cc(OC)ccc2c1,test_scaffolds
COc1ccc2cc(NC(=O)Cc3ccccc3)cnc2c1,test_scaffolds
CC(=O)NCc1cccc(-c2nc(-c3ccccc3)cs2)c1,test_scaffolds
CC(=O)NCc1ccc(-c2nc(-c3ccccc3)cs2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)CCNC(=O)Cc2ccccc2)cc1,test_scaffolds
O=C(Cc1ccccc1)NCCS(=O)(=O)c1ccc(F)cc1,test_scaffolds
Cc1c(-c2noc(C(=O)NCc3cccs3)n2)oc2ccccc12,test_scaffolds
Cc1c(-c2noc(C(=O)NC3CC3)n2)oc2c(C)cccc12,test_scaffolds
COc1ccc2oc(-c3noc(C(=O)NC4CC4)n3)c(C)c2c1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)NCCc3nnc4n3CCC4)c2n1,test_scaffolds
Cc1ccc(C(=O)NC2CCN(C(=O)COCC(F)(F)F)CC2)o1,test_scaffolds
Cc1ccc(C(=O)NC2CCN(C(=O)c3cc(Cl)ccn3)CC2)o1,test_scaffolds
O=C(Nc1cccc(COCC2CC2)c1)N1CCOCC1,test_scaffolds
O=C(Nc1cccnc1)Nc1cccc(COCC2CC2)c1,test_scaffolds
O=C(CCc1cc(F)ccc1F)OCC(=O)N1CCOCC1,test_scaffolds
CC(=O)N1CC(C)(C)c2cc(S(=O)(=O)NCc3ccco3)ccc21,test_scaffolds
Cn1c(N2CCCC(C(=O)Nc3ccccn3)C2)cc(=O)n(C)c1=O,test_scaffolds
Cn1c(N2CCN(C(=O)c3ccccn3)CC2)cc(=O)n(C)c1=O,test_scaffolds
Cn1c(N2CCCN(C(=O)c3ccccc3)CC2)cc(=O)n(C)c1=O,test_scaffolds
CC(=O)Nc1ccc(C2(C(=O)NC3CC3)CCC2)cc1,test_scaffolds
O=C(Nc1ccc(C2(C(=O)N3CCCCCC3)CCC2)cc1)C1CC1,test_scaffolds
CNC(=O)Nc1ccc(C2(C(=O)NC3CCCC3)CCC2)cc1,test_scaffolds
CNC(=O)Nc1cc(F)c2nc(N3CCCCC3)ccc2c1,test_scaffolds
COCCNC(=O)Nc1cc(F)c2nc(N3CCCCC3)ccc2c1,test_scaffolds
CCNC(=O)Nc1cc(F)c2nc(N3CCCCC3)ccc2c1,test_scaffolds
O=C(NC1CCCC1)N1CCCN(c2nc3cccnc3s2)CC1,test_scaffolds
CCNC(=O)N1CCCN(c2nc3cccnc3s2)CC1,test_scaffolds
CCn1c(=O)c2ccn(CC(=O)N3CCCCC3)c2n(CC)c1=O,test_scaffolds
Cn1c(=O)c2ccn(CC(=O)N3CCCCCC3)c2n(C)c1=O,test_scaffolds
Cn1c(=O)c2ccn(CC(=O)N3CCCCC3)c2n(C)c1=O,test_scaffolds
Cc1noc(-c2ccc(S(=O)(=O)N3CCOCC3)s2)c1C,test_scaffolds
Cc1nnc(-c2cccn2CC(=O)NCCc2ccc(Cl)cc2)o1,test_scaffolds
COc1cccc(NC(=O)Cn2cccc2-c2nnc(C3CC3)o2)c1,test_scaffolds
COc1ccc(NC(=O)Cn2cccc2-c2nnc(C3CC3)o2)cc1,test_scaffolds
O=C(Cn1cccc1-c1nnc(C2CC2)o1)Nc1ccc(Cl)cc1,test_scaffolds
CCc1ccccc1NC(=O)Cn1cccc1-c1nnc(C2CC2)o1,test_scaffolds
CCc1ccc(NC(=O)Cn2cccc2-c2nnc(C3CC3)o2)cc1,test_scaffolds
O=C(Cn1cccc1-c1nnc(C2CC2)o1)Nc1cccc(F)c1,test_scaffolds
Cc1ccccc1NC(=O)Cn1cccc1-c1nnc(C2CC2)o1,test_scaffolds
Cc1ccc(C)c(NC(=O)Cn2cccc2-c2nnc(C3CC3)o2)c1,test_scaffolds
Cc1ccc(NC(=O)Cn2cccc2-c2nnc(C3CC3)o2)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)Cn2cccc2-c2nnc(C3CC3)o2)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)Cn2cccc2-c2nnc(C3CC3)o2)c1,test_scaffolds
Cc1ccc(NC(=O)Cn2cccc2-c2nnc(C3CC3)o2)cc1F,test_scaffolds
Cc1cc(F)ccc1NC(=O)Cn1cccc1-c1nnc(C2CC2)o1,test_scaffolds
Cc1ccc(NC(=O)Cn2cccc2-c2nnc(C3CC3)o2)cc1,test_scaffolds
Cc1cccc(NC(=O)Cn2cccc2-c2nnc(C3CC3)o2)c1,test_scaffolds
COc1ccccc1NC(=O)Cn1cccc1-c1nnc(C2CC2)o1,test_scaffolds
O=C(Cn1cccc1-c1nnc(C2CC2)o1)Nc1ccccc1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)N(CC)CC2CCCO2)cc1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Nc2nnc(C(F)(F)F)s2)c1,test_scaffolds
CC(C)c1ccsc1C(=O)Nc1nnc(C(F)(F)F)s1,test_scaffolds
CC(=O)Nc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)ccc1F,test_scaffolds
COCCOc1cccc(C(=O)Nc2nnc(C(F)(F)F)s2)c1,test_scaffolds
COc1ccc(CNC(=O)c2ccnc(-n3cncn3)c2)cc1F,test_scaffolds
CCN(C)C(=O)c1cc(-c2ccco2)nc2c(C(N)=O)ncn12,test_scaffolds
CCC(=O)Nc1ccc(O)c(C(=O)NCCc2c(C)nn(C)c2C)c1,test_scaffolds
Cc1noc2nc(CCC(=O)NC(C)C)nc(N3CCCCCC3)c12,test_scaffolds
C=CCNC(=O)CCc1nc(N2CCCCCC2)c2c(C)noc2n1,test_scaffolds
COc1ccc(CNC(=O)C2(C)CCCN(C(=O)C3CC3)C2)cc1,test_scaffolds
COc1ccc(CNC(=O)C2(C)CCCN(C(=O)C(C)C)C2)cc1,test_scaffolds
COc1cccc(CNC(=O)C2(C)CCCN(C(=O)C3CC3)C2)c1,test_scaffolds
COc1cccc(CNC(=O)C2(C)CCCN(C(=O)CC(C)C)C2)c1,test_scaffolds
COc1cccc(CNC(=O)C2(C)CCCN(C(=O)C(C)C)C2)c1,test_scaffolds
CC(C)CC(=O)N1CCCC(C)(C(=O)NCc2ccc(F)cc2)C1,test_scaffolds
CCCC(=O)N1CCCC(C)(C(=O)NCc2ccc(C)cc2)C1,test_scaffolds
CC1(C(=O)NCc2ccccc2)CCCN(C(=O)c2cccs2)C1,test_scaffolds
CC(C)CC(=O)N1CCCC(C)(C(=O)NCc2ccccc2)C1,test_scaffolds
CC(C)C(=O)N1CCCC(C)(C(=O)NCc2ccccc2)C1,test_scaffolds
CC(C)CC(=O)N1CCCC(C)(C(=O)NCc2cccc(F)c2)C1,test_scaffolds
CCCC(=O)N1CCCC(C)(C(=O)NCc2cccc(F)c2)C1,test_scaffolds
CCCNC(=O)N1CCCC(C)(C(=O)NCc2cccc(OC)c2)C1,test_scaffolds
COc1cccc(CNC(=O)C2(C)CCCN(C(=O)NC(C)C)C2)c1,test_scaffolds
CNC(=O)N1CCCC(C)(C(=O)NCc2cccc(OC)c2)C1,test_scaffolds
CCCNC(=O)N1CCCC(C)(C(=O)NCc2ccc(F)cc2)C1,test_scaffolds
CC1(C(=O)NCc2cccc(F)c2)CCCN(S(C)(=O)=O)C1,test_scaffolds
CCS(=O)(=O)N1CCCC(C)(C(=O)NCc2cccc(F)c2)C1,test_scaffolds
CCOc1ccc(-c2csc(C)n2)cc1S(=O)(=O)NC(C)C,test_scaffolds
CCNS(=O)(=O)c1cc(-c2csc(C)n2)ccc1OCC,test_scaffolds
O=C(Nc1nccn(-c2ccc(F)c(Cl)c2)c1=O)c1ccccn1,test_scaffolds
O=C(Nc1nccn(-c2ccc(F)c(Cl)c2)c1=O)c1ccncc1,test_scaffolds
O=C(Nc1nccn(-c2ccc(F)c(Cl)c2)c1=O)c1ccccc1,test_scaffolds
O=C(Nc1nccn(-c2cccc(F)c2)c1=O)c1cccc(Cl)c1,test_scaffolds
O=C(Nc1nccn(-c2cccc(F)c2)c1=O)c1ccc(Cl)cc1,test_scaffolds
O=C(Nc1nccn(-c2cccc(F)c2)c1=O)c1cccc(F)c1,test_scaffolds
O=C(Nc1nccn(-c2cccc(F)c2)c1=O)c1ccncc1,test_scaffolds
COc1cccc(C(=O)Nc2nccn(-c3cccc(F)c3)c2=O)c1,test_scaffolds
Cc1cccc(C(=O)Nc2nccn(-c3cccc(F)c3)c2=O)c1,test_scaffolds
O=C(Nc1nccn(-c2ccc(F)cc2)c1=O)c1ccccn1,test_scaffolds
O=C(Nc1nccn(-c2ccc(F)cc2)c1=O)c1cccc(Cl)c1,test_scaffolds
O=C(Nc1nccn(-c2ccc(F)cc2)c1=O)c1ccc(Cl)cc1,test_scaffolds
O=C(Nc1nccn(-c2ccc(F)cc2)c1=O)c1cccc(F)c1,test_scaffolds
O=C(Nc1nccn(-c2ccc(F)cc2)c1=O)c1ccncc1,test_scaffolds
COc1cccc(C(=O)Nc2nccn(-c3ccc(F)cc3)c2=O)c1,test_scaffolds
Cc1cccc(C(=O)Nc2nccn(-c3ccc(F)cc3)c2=O)c1,test_scaffolds
O=C(Nc1nccn(-c2ccc(F)cc2)c1=O)c1ccccc1,test_scaffolds
Cc1ccc(-n2ccnc(NC(=O)c3ccccn3)c2=O)cc1C,test_scaffolds
Cc1ccc(-n2ccnc(NC(=O)c3ccc(F)cc3)c2=O)cc1C,test_scaffolds
Cc1ccc(-n2ccnc(NC(=O)c3cccc(F)c3)c2=O)cc1C,test_scaffolds
COc1ccc(C(=O)Nc2nccn(-c3ccc(C)c(C)c3)c2=O)cc1,test_scaffolds
Cc1ccc(-n2ccnc(NC(=O)c3ccccc3)c2=O)cc1C,test_scaffolds
Cc1cc(C)cc(-n2ccnc(NC(=O)c3ccccn3)c2=O)c1,test_scaffolds
Cc1cc(C)cc(-n2ccnc(NC(=O)c3ccc(F)cc3)c2=O)c1,test_scaffolds
Cc1cc(C)cc(-n2ccnc(NC(=O)c3cccc(F)c3)c2=O)c1,test_scaffolds
COc1ccc(C(=O)Nc2nccn(-c3cc(C)cc(C)c3)c2=O)cc1,test_scaffolds
Cc1cc(C)cc(-n2ccnc(NC(=O)c3ccncc3)c2=O)c1,test_scaffolds
Cc1cc(C)cc(-n2ccnc(NC(=O)c3ccccc3)c2=O)c1,test_scaffolds
O=C(Nc1nccn(-c2cccc(Cl)c2)c1=O)c1ccccn1,test_scaffolds
O=C(Nc1nccn(-c2cccc(Cl)c2)c1=O)c1ccc(F)cc1,test_scaffolds
O=C(Nc1nccn(-c2cccc(Cl)c2)c1=O)c1cccc(F)c1,test_scaffolds
Cc1ccc(C(=O)Nc2nccn(-c3cccc(Cl)c3)c2=O)cc1,test_scaffolds
O=C(Nc1nccn(-c2cccc(Cl)c2)c1=O)c1ccncc1,test_scaffolds
Cc1cccc(C(=O)Nc2nccn(-c3cccc(Cl)c3)c2=O)c1,test_scaffolds
COc1ccccc1-n1ccnc(NC(=O)c2ccccn2)c1=O,test_scaffolds
COc1ccccc1-n1ccnc(NC(=O)c2ccc(F)cc2)c1=O,test_scaffolds
COc1ccccc1-n1ccnc(NC(=O)c2cccc(F)c2)c1=O,test_scaffolds
COc1ccccc1-n1ccnc(NC(=O)c2ccc(C)cc2)c1=O,test_scaffolds
COc1ccccc1-n1ccnc(NC(=O)c2ccncc2)c1=O,test_scaffolds
COc1ccccc1-n1ccnc(NC(=O)c2cccc(C)c2)c1=O,test_scaffolds
COc1ccccc1-n1ccnc(NC(=O)c2ccccc2)c1=O,test_scaffolds
CCOc1ccc(-n2ccnc(NC(=O)c3ccccn3)c2=O)cc1,test_scaffolds
CCOc1ccc(-n2ccnc(NC(=O)c3ccc(C)cc3)c2=O)cc1,test_scaffolds
CCOc1ccc(-n2ccnc(NC(=O)c3ccncc3)c2=O)cc1,test_scaffolds
CCOc1ccc(-n2ccnc(NC(=O)c3cccc(C)c3)c2=O)cc1,test_scaffolds
COc1ccc(-n2ccnc(NC(=O)c3ccc(F)cc3)c2=O)cc1,test_scaffolds
COc1ccc(-n2ccnc(NC(=O)c3cccc(F)c3)c2=O)cc1,test_scaffolds
COc1ccc(-n2ccnc(NC(=O)c3ccc(C)cc3)c2=O)cc1,test_scaffolds
COc1ccc(-n2ccnc(NC(=O)c3ccncc3)c2=O)cc1,test_scaffolds
COc1ccc(-n2ccnc(NC(=O)c3ccccc3)c2=O)cc1,test_scaffolds
COc1cccc(-n2ccnc(NC(=O)c3ccc(F)cc3)c2=O)c1,test_scaffolds
COc1cccc(-n2ccnc(NC(=O)c3cccc(F)c3)c2=O)c1,test_scaffolds
COc1cccc(-n2ccnc(NC(=O)c3ccc(C)cc3)c2=O)c1,test_scaffolds
O=C(Nc1nccn(-c2ccc(F)c(F)c2)c1=O)c1ccccn1,test_scaffolds
O=C(Nc1nccn(-c2ccc(F)c(F)c2)c1=O)c1cccc(F)c1,test_scaffolds
O=C(Nc1nccn(-c2ccc(F)c(F)c2)c1=O)c1ccncc1,test_scaffolds
O=C(Nc1nccn(-c2ccc(F)c(F)c2)c1=O)c1ccccc1,test_scaffolds
CC(C)c1ccc(-n2ccnc(NC(=O)c3ccccn3)c2=O)cc1,test_scaffolds
Cc1cccc(-n2ccnc(NC(=O)c3ccc(F)cc3)c2=O)c1,test_scaffolds
COc1ccc(-n2ccnc(NC(=O)c3ccccn3)c2=O)c(C)c1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCC(CC(=O)NC(C)C)CC1,test_scaffolds
CCCNC(=O)CC1CCN(S(=O)(=O)c2c(C)noc2C)CC1,test_scaffolds
O=C(NCC1CCCO1)c1ccnc(-c2cccs2)c1,test_scaffolds
O=C(Nc1sc2c(c1C(=O)NC1CC1)CCC2)c1ccsc1,test_scaffolds
O=C(NC1CC1)c1c(NC(=O)C2CCCC2)sc2c1CCC2,test_scaffolds
O=C(c1ccccc1-c1ocnc1C(=O)N1CCCC1)N1CCCC1,test_scaffolds
O=C(Nc1cccc(COCC2CC2)c1)c1ccccc1-n1cnnn1,test_scaffolds
O=C(c1ccc2cc[nH]c2c1)N1CCC(c2c[nH]c3ncccc23)CC1,test_scaffolds
O=C(c1cc(Cl)ccn1)N1CCC(c2c[nH]c3ncccc23)CC1,test_scaffolds
Cc1ccc(SCC(O)CCC(=O)N2CCOCC2)cc1,test_scaffolds
O=C(Nc1cccc(Oc2nc3ccccc3n3cnnc23)c1)C1CC1,test_scaffolds
CC(=O)c1cccc(Oc2nc3ccccc3n3c(C)nnc23)c1,test_scaffolds
CC(=O)NCc1nc(-c2cccc(-c3csc(C)n3)c2)no1,test_scaffolds
CCn1ccc(-c2nc(-c3cccc(-c4csc(C)n4)c3)no2)n1,test_scaffolds
CCc1nc(-c2cccc(-c3noc(CNC(C)=O)n3)c2)cs1,test_scaffolds
O=C(CC1COc2ccccc2NC1=O)NCc1cccs1,test_scaffolds
CCN1C(=O)COc2ccc(-c3noc(C=Cc4ccco4)n3)cc21,test_scaffolds
CCN1C(=O)COc2ccc(-c3noc(-c4ccnn4C)n3)cc21,test_scaffolds
CCCN1C(=O)COc2ccc(-c3noc(-c4ccnn4C)n3)cc21,test_scaffolds
Cc1nnc(-c2csc(S(=O)(=O)NC3CCCCCC3)c2)o1,test_scaffolds
Cc1nnc(-c2csc(S(=O)(=O)NCCc3ccccc3)c2)o1,test_scaffolds
O=S(=O)(NC1CCCC1)c1cc(-c2nnc(C3CC3)o2)cs1,test_scaffolds
CNC(=O)C1CCCCN1C(=O)CCCOCc1ccccc1,test_scaffolds
Cc1cn(CC(=O)N2CCN(C(=O)N(C)C)CC2)c2ccccc12,test_scaffolds
Cc1cc(NC(=O)c2cn3cccnc3n2)n(Cc2ccccc2)n1,test_scaffolds
CCc1ncc(C(=O)NCCn2c(C)nc3ccccc32)s1,test_scaffolds
COCc1nc(C(=O)N2CCCC2c2ccncc2)cs1,test_scaffolds
COCc1nc(C(=O)NCc2cccc(N3CCOC3=O)c2)cs1,test_scaffolds
CNS(=O)(=O)c1ccc(C(C)NC(=O)c2ccc[nH]2)cc1,test_scaffolds
O=C(c1nc(Cn2c(=O)oc3ccccc32)no1)N1CCCCC1,test_scaffolds
Cn1nccc1-c1csc(S(=O)(=O)N2CCCCC2)c1,test_scaffolds
CCn1nccc1-c1csc(S(=O)(=O)N2CCCCC2)c1,test_scaffolds
CC(C)n1nccc1-c1csc(S(=O)(=O)N2CCCCC2)c1,test_scaffolds
CCCn1nccc1-c1csc(S(=O)(=O)N2CCCCC2)c1,test_scaffolds
Cc1ccc2c(Nc3ccccc3)c(C(=O)N3CCOCC3)cnc2n1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)Cc2cn3ccccc3n2)c1,test_scaffolds
CC(c1ccco1)N(C(=O)Cc1n[nH]c2ccccc12)C1CC1,test_scaffolds
CCCNC(=O)c1snc(C(=O)NCc2ccc(C)cc2)c1N,test_scaffolds
CCCCNC(=O)c1snc(C(=O)NCc2ccc(C)cc2)c1N,test_scaffolds
Cc1ccc(CNC(=O)c2nsc(C(=O)NCC(C)C)c2N)cc1,test_scaffolds
CCn1ccc2c(cc(C(=O)NCCCN3CCOCC3)n2C)c1=O,test_scaffolds
Cn1ccc2c(cc(C(=O)NCc3ccco3)n2C)c1=O,test_scaffolds
Cn1ccc2c(cc(C(=O)NCCCN3CCOCC3)n2C)c1=O,test_scaffolds
CC(C)Cn1ccc2c(cc(C(=O)NCc3ccco3)n2C)c1=O,test_scaffolds
O=c1ccc(-c2csc(S(=O)(=O)NCC3CCCO3)c2)n[nH]1,test_scaffolds
COc1ccc(N(C)C(=O)Cc2n[nH]c3ccccc23)cn1,test_scaffolds
CC(C)Cn1nc2c(S(=O)(=O)N3CCCCC3)cccn2c1=O,test_scaffolds
N#CCn1nc2c(S(=O)(=O)N3CCCCC3)cccn2c1=O,test_scaffolds
CN1CCN(Cc2ccc(C(=O)NC3CCCC3)cc2)C(=O)C1=O,test_scaffolds
CCN1CCN(Cc2ccc(C(=O)NC3CCCC3)cc2)C(=O)C1=O,test_scaffolds
CCN1CCN(Cc2ccc(C(=O)NCC3CC3)cc2)C(=O)C1=O,test_scaffolds
CC(C)CNC(=O)c1ccc2c(c1)CCC(=O)N2Cc1ccccc1,test_scaffolds
CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,test_scaffolds
CC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,test_scaffolds
CCC(C)NC(=O)Cn1ncc2c(c1=O)N(CC)C(=O)CS2,test_scaffolds
O=C(Nc1ccc2c(N3CCCCC3)ncnc2c1)c1ccsc1,test_scaffolds
O=C(C1CCC1)N1CCCC(c2ccnc(-c3ccccc3)n2)C1,test_scaffolds
O=C(C1CCC1)N1CCCC(c2ccnc(-c3ccc(F)cc3)n2)C1,test_scaffolds
CCC(C)NC(=O)c1cc(NC(C)=O)cc2nc(C)ccc12,test_scaffolds
CC(=O)Nc1cc(C(=O)NCC(C)C)c2ccc(C)nc2c1,test_scaffolds
CC(=O)Nc1cc(C(=O)N(C)Cc2ccco2)c2ccc(C)nc2c1,test_scaffolds
CCNC(=O)c1cc(NC(=O)CC)cc2nc(C)ccc12,test_scaffolds
CCC(=O)Nc1cc(C(=O)NCC(C)C)c2ccc(C)nc2c1,test_scaffolds
CCCCNC(=O)c1cc(NC(=O)CC)cc2nc(C)ccc12,test_scaffolds
Cc1ccc2c(C(=O)NCCC(C)C)cc(NC(=O)C(C)C)cc2n1,test_scaffolds
CCNC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)ccc12,test_scaffolds
Cc1ccc2c(C(=O)NCC(C)C)cc(NC(=O)C(C)C)cc2n1,test_scaffolds
COCCNC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)ccc12,test_scaffolds
CCN(CC)C(=O)c1cc(NC(=O)C(C)C)cc2nc(C)ccc12,test_scaffolds
O=C(NC1CCCCC1)c1cccn1Cc1noc(C2CC2)n1,test_scaffolds
CC1CCC(NC(=O)c2cccn2Cc2noc(C3CC3)n2)CC1,test_scaffolds
Cn1nccc1-c1cccc(-c2noc(-c3ccsc3)n2)c1,test_scaffolds
CC(=O)N1CCC(c2nc(-c3ccc4c(c3)oc(=O)n4C)no2)CC1,test_scaffolds
Cc1ccc(OCc2nc(-c3ccc4c(c3)oc(=O)n4C)no2)cc1,test_scaffolds
CCn1c(=O)oc2cc(-c3noc(COc4ccccc4)n3)ccc21,test_scaffolds
CCn1c(=O)oc2cc(-c3noc(-c4ccnn4C)n3)ccc21,test_scaffolds
CC(C)n1c(=O)oc2cc(-c3noc(-c4ccnn4C)n3)ccc21,test_scaffolds
COc1ccccc1C1(CNC(=O)c2ccc[nH]c2=O)CCCC1,test_scaffolds
CC(C)Cn1cc2c3c(cccc31)CN(C(=O)c1ccncc1)CC2,test_scaffolds
CCn1cc2c3c(cccc31)CN(C(=O)Nc1cccc(C#N)c1)CC2,test_scaffolds
COc1cccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)c1,test_scaffolds
COc1ccccc1NC(=O)N1CCc2cn(C)c3cccc(c23)C1,test_scaffolds
Cn1cc2c3c(cccc31)CN(C(=O)Nc1ccccc1F)CC2,test_scaffolds
Cn1cc2c3c(cccc31)CN(C(=O)Nc1ccc(F)cc1)CC2,test_scaffolds
Cn1cc2c3c(cccc31)CN(C(=O)Nc1ccccc1)CC2,test_scaffolds
Cn1cc2c3c(cccc31)CN(C(=O)Nc1cccc(F)c1)CC2,test_scaffolds
COc1ccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)cc1,test_scaffolds
COCCn1cc2c3c(cccc31)CN(C(=O)Nc1ccccc1)CC2,test_scaffolds
CC(=O)c1cccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)c1,test_scaffolds
O=C(Nc1ccc2ncnc(N3CCCC3)c2c1)c1ccsc1,test_scaffolds
Cc1ccsc1C(=O)Nc1ccc2ncnc(N3CCCC3)c2c1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc3ncnc(N4CCCC4)c3c2)s1,test_scaffolds
Cc1nnc(-c2cc(NC(=O)c3sc(C)nc3C)c(C)s2)o1,test_scaffolds
CCc1nnc(-c2cc(NC(=O)c3sc(C)nc3C)c(C)s2)o1,test_scaffolds
Cc1sc(-c2nnc(C3CC3)o2)cc1NC(=O)c1ccccn1,test_scaffolds
Cc1nnc(-c2cc(NS(=O)(=O)Cc3ccccc3)c(C)s2)o1,test_scaffolds
Cc1nc2cc(-c3noc(C(C)NC(=O)c4ccccc4)n3)ccc2o1,test_scaffolds
CCn1ccc(-c2nc(-c3ccc4oc(C)nc4c3)no2)n1,test_scaffolds
CCc1nc2cc(-c3noc(CNC(=O)c4ccccc4)n3)ccc2o1,test_scaffolds
CCc1nc2cc(-c3noc(-c4ccn(CC)n4)n3)ccc2o1,test_scaffolds
CCc1ccc(NC(=O)Cn2c(-c3nc(C)no3)cccc2=O)cc1,test_scaffolds
Cc1ccc(NC(=O)Cn2c(-c3nc(C)no3)cccc2=O)cc1,test_scaffolds
Cc1noc(-c2cccc(=O)n2CC(=O)Nc2ccc(C)c(C)c2)n1,test_scaffolds
CCc1ccccc1NC(=O)Cn1c(-c2nc(C)no2)cccc1=O,test_scaffolds
Cc1cccc(NC(=O)Cn2c(-c3nc(C)no3)cccc2=O)c1,test_scaffolds
Cc1noc(-c2cccc(=O)n2CC(=O)Nc2cccc(Cl)c2)n1,test_scaffolds
Cc1noc(-c2cccc(=O)n2CC(=O)Nc2ccccc2F)n1,test_scaffolds
Cc1noc(-c2cccc(=O)n2CC(=O)Nc2ccc(C)c(F)c2)n1,test_scaffolds
CCc1cccc(NC(=O)Cn2c(-c3nc(C)no3)cccc2=O)c1,test_scaffolds
Cc1noc(-c2cccc(=O)n2CC(=O)Nc2ccccc2)n1,test_scaffolds
Cc1noc(-c2cccc(=O)n2CC(=O)Nc2ccc(Cl)cc2)n1,test_scaffolds
Cc1noc(-c2cccc(=O)n2CC(=O)Nc2cccc(C)c2C)n1,test_scaffolds
Cc1noc(-c2cccc(=O)n2CC(=O)Nc2ccccc2C)n1,test_scaffolds
Cc1ccc(NC(=O)Cn2c(-c3nc(C)no3)cccc2=O)c(C)c1,test_scaffolds
Cc1noc(-c2cccc(=O)n2CC(=O)Nc2c(C)cccc2C)n1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)Nc2cc(-c3cccnc3)no2)cc1,test_scaffolds
COc1ccc(CC(=O)Nc2cc(-c3cccnc3)no2)cc1OC,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1cc(-c2cccnc2)no1,test_scaffolds
COc1ccc(CC(=O)Nc2cc(-c3cccnc3)no2)cc1,test_scaffolds
CCOc1ccc(CC(=O)Nc2cc(-c3cccnc3)no2)cc1,test_scaffolds
O=C(Cc1ccccc1F)Nc1cc(-c2cccnc2)no1,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1cc(-c2cccnc2)no1,test_scaffolds
COc1cc(CC(=O)Nc2cc(-c3cccnc3)no2)cc(OC)c1,test_scaffolds
Cc1ccccc1CC(=O)Nc1cc(-c2cccnc2)no1,test_scaffolds
COc1ccc(C2(C(=O)Nc3cc(-c4cccnc4)no3)CC2)cc1,test_scaffolds
COc1ccc(C(=O)Nc2cc(-c3cccs3)no2)c(OC)c1,test_scaffolds
CN(C)c1cccc(C(=O)Nc2cc(-c3cccs3)no2)c1,test_scaffolds
CN(C)c1ccc(C(=O)Nc2cc(-c3cccs3)no2)cc1,test_scaffolds
O=C(Nc1cc(-c2cccs2)no1)c1ccc2c(c1)OCO2,test_scaffolds
Cc1ccccc1C(=O)Nc1cc(-c2cccs2)no1,test_scaffolds
Cc1cccc(C(=O)Nc2cc(-c3cccs3)no2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2cc(-c3cccs3)no2)cc1,test_scaffolds
COc1ccc(C(=O)Nc2cc(-c3cccs3)no2)cc1,test_scaffolds
COc1cccc(C(=O)Nc2cc(-c3cccs3)no2)c1,test_scaffolds
O=C(Nc1cc(-c2cccs2)no1)c1ccc(F)cc1,test_scaffolds
COc1ccccc1C(=O)Nc1cc(-c2cccs2)no1,test_scaffolds
O=C(Nc1cc(-c2cccs2)no1)c1cc(F)cc(F)c1,test_scaffolds
COc1ccc(C(=O)Nc2cc(-c3cccs3)no2)c(C)c1,test_scaffolds
COc1ccc(C(=O)Nc2cc(-c3cccs3)no2)cc1OC,test_scaffolds
O=C(Nc1cc(-c2cccs2)no1)c1cccc(F)c1,test_scaffolds
O=C(Nc1cc(-c2cccs2)no1)c1ccccc1F,test_scaffolds
COc1ccccc1OC(C)C(=O)Nc1cc(-c2ccsc2)no1,test_scaffolds
COc1ccccc1OCC(=O)Nc1cc(-c2ccsc2)no1,test_scaffolds
O=C(Nc1cc(-c2ccsc2)no1)c1ccccn1,test_scaffolds
CC(Oc1ccccc1)C(=O)Nc1cc(-c2ccsc2)no1,test_scaffolds
Cc1ccc(OCC(=O)Nc2cc(-c3ccsc3)no2)cc1,test_scaffolds
Cc1ccccc1OCC(=O)Nc1cc(-c2ccsc2)no1,test_scaffolds
Cc1ccc(-c2cc(NC(=O)c3cccc(N(C)C)c3)on2)s1,test_scaffolds
Cc1ccc(-c2cc(NC(=O)c3ccc4c(c3)OCO4)on2)s1,test_scaffolds
COc1ccc(C(=O)Nc2cc(-c3ccc(C)s3)no2)cc1,test_scaffolds
Cn1c(CCNC(=O)Cc2cccs2)nc2cccnc21,test_scaffolds
CCn1c(CCNC(=O)C2(c3ccccc3)CC2)nc2cccnc21,test_scaffolds
CC(C)n1c(CCNC(=O)C2CCCCC2)nc2cccnc21,test_scaffolds
CC(C)n1c(CCNC(=O)Cc2ccsc2)nc2cccnc21,test_scaffolds
CC(C)n1c(CCNC(=O)C2(c3ccccc3)CC2)nc2cccnc21,test_scaffolds
Cc1nc(-c2cccnc2)n2c(=O)n(CCc3ccccc3)nc2c1C,test_scaffolds
CCc1nc(C(C)C)n2c(=O)n(CC#N)nc2c1C,test_scaffolds
CCCCn1nc2c3c(nc(-c4ccncc4)n2c1=O)CCCC3,test_scaffolds
NC(=O)c1cnc(N2CCN(c3ccccc3)CC2)nc1N,test_scaffolds
Cc1cccc(N2CCN(c3ncc(C(N)=O)c(N)n3)CC2)c1,test_scaffolds
CCCCN(C)c1ncc(C(=O)Nc2ccccc2)c(N)n1,test_scaffolds
CCCCN(C)c1ncc(C(=O)Nc2ccc(OC)cc2)c(N)n1,test_scaffolds
CCC(C)NC(=O)Cc1cn(CC)c2ncccc12,test_scaffolds
CCn1cc(CC(=O)NCCOC)c2cccnc21,test_scaffolds
CCn1cc(CC(=O)NCCC(C)C)c2cccnc21,test_scaffolds
CCn1cc(CC(=O)NCC(C)C)c2cccnc21,test_scaffolds
CCCN(C)C(=O)Cc1cn(CC)c2ncccc12,test_scaffolds
Cn1cc(CC(=O)NCCCN2CCOCC2)c2cccnc21,test_scaffolds
CCCCN(C)C(=O)Cc1cn(C)c2ncccc12,test_scaffolds
COCCCNC(=O)Cc1cn(C)c2ncccc12,test_scaffolds
CC(C)CCNC(=O)Cc1cn(C)c2ncccc12,test_scaffolds
COCCn1cc(CC(=O)NC(C)C)c2cccnc21,test_scaffolds
CCC(C)NC(=O)Cc1cn(CCOC)c2ncccc12,test_scaffolds
COCCn1cc(CC(=O)NC(C)(C)C)c2cccnc21,test_scaffolds
COCCn1cc(CC(=O)NCC(C)C)c2cccnc21,test_scaffolds
CCn1cc(CCNC(=O)NC(C)(C)C)c2cccnc21,test_scaffolds
CCNC(=O)NCCc1cn(CC)c2ncccc12,test_scaffolds
CCn1cc(CCNC(=O)NCc2ccccc2)c2cccnc21,test_scaffolds
CCCNC(=O)NCCc1cn(CC)c2ncccc12,test_scaffolds
CCn1cc(CCNC(=O)NCc2ccc(F)cc2)c2cccnc21,test_scaffolds
CCC(C)NC(=O)NCCc1cn(CC)c2ncccc12,test_scaffolds
CCn1cc(CCNC(=O)NCC(C)C)c2cccnc21,test_scaffolds
CCn1cc(CCNC(=O)NCC(=O)OC)c2cccnc21,test_scaffolds
Cn1cc(CCNC(=O)NC(C)(C)C)c2cccnc21,test_scaffolds
Cn1cc(CCNC(=O)NCc2ccccc2)c2cccnc21,test_scaffolds
Cc1ccc(CNC(=O)NCCc2cn(C)c3ncccc23)cc1,test_scaffolds
CCCNC(=O)NCCc1cn(C)c2ncccc12,test_scaffolds
COc1cccc(CNC(=O)NCCc2cn(C)c3ncccc23)c1,test_scaffolds
Cn1cc(CCNC(=O)NCc2ccc(F)cc2)c2cccnc21,test_scaffolds
Cn1cc(CCNC(=O)NCC2CCCO2)c2cccnc21,test_scaffolds
CC(C)CCNC(=O)NCCc1cn(C)c2ncccc12,test_scaffolds
CC(C)CNC(=O)NCCc1cn(C)c2ncccc12,test_scaffolds
COc1ccc(CNC(=O)NCCc2cn(C)c3ncccc23)cc1,test_scaffolds
CCNC(=O)NCCc1cn(CCOC)c2ncccc12,test_scaffolds
CCCn1cc(CCNC(=O)NC(C)(C)C)c2cccnc21,test_scaffolds
CCCn1cc(CCNC(=O)NCC)c2cccnc21,test_scaffolds
CCCn1cc(CCNC(=O)NC)c2cccnc21,test_scaffolds
CC(C)Cn1cc(CCNC(=O)NC(C)(C)C)c2cccnc21,test_scaffolds
CCNC(=O)NCCc1cn(CC(C)C)c2ncccc12,test_scaffolds
CCn1cc(CCNS(C)(=O)=O)c2cccnc21,test_scaffolds
CCn1cc(CCNS(=O)(=O)CC)c2cccnc21,test_scaffolds
CCn1cc(CCNS(=O)(=O)C(C)C)c2cccnc21,test_scaffolds
CCS(=O)(=O)NCCc1cn(C)c2ncccc12,test_scaffolds
O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1ccc[nH]1,test_scaffolds
CN(C(=O)CCC(=O)c1ccc2c(c1)OCCO2)c1ccc(F)cc1,test_scaffolds
Cc1ccc(CC2CCCN(C(=O)c3ccnc(C)n3)C2)cc1,test_scaffolds
CCCn1cc(CCNS(=O)(=O)CC)c2cccnc21,test_scaffolds
CCS(=O)(=O)NCCc1cn(CC(C)C)c2ncccc12,test_scaffolds
CCOCC(=O)NCCc1cn(CC)c2ncccc12,test_scaffolds
CCn1cc(CCNC(=O)CCOC)c2cccnc21,test_scaffolds
CCn1cc(CCNC(=O)CC(C)C)c2cccnc21,test_scaffolds
CCn1cc(CCNC(=O)CC(C)(C)C)c2cccnc21,test_scaffolds
CCn1cc(CCNC(=O)C(C)(C)C)c2cccnc21,test_scaffolds
CCCC(=O)NCCc1cn(CC)c2ncccc12,test_scaffolds
CCn1cc(CCNC(=O)C(C)C)c2cccnc21,test_scaffolds
CCOCC(=O)NCCc1cn(C)c2ncccc12,test_scaffolds
COCCC(=O)NCCc1cn(C)c2ncccc12,test_scaffolds
CCC(CC)C(=O)NCCc1cn(C)c2ncccc12,test_scaffolds
CC(C)CC(=O)NCCc1cn(C)c2ncccc12,test_scaffolds
Cn1cc(CCNC(=O)CC(C)(C)C)c2cccnc21,test_scaffolds
CCC(C)(C)C(=O)NCCc1cn(C)c2ncccc12,test_scaffolds
Cn1cc(CCNC(=O)C(C)(C)C)c2cccnc21,test_scaffolds
CCC(=O)NCCc1cn(CCOC)c2ncccc12,test_scaffolds
COCCn1cc(CCNC(=O)C(C)C)c2cccnc21,test_scaffolds
CCCn1cc(CCNC(=O)COC)c2cccnc21,test_scaffolds
CCCn1cc(CCNC(=O)C(C)(C)C)c2cccnc21,test_scaffolds
CCCn1cc(CCNC(=O)CC)c2cccnc21,test_scaffolds
CCCn1cc(CCNC(=O)C(C)C)c2cccnc21,test_scaffolds
COCC(=O)NCCc1cn(CC(C)C)c2ncccc12,test_scaffolds
CCC(=O)NCCc1cn(CC(C)C)c2ncccc12,test_scaffolds
CC(C)Cn1cc(CCNC(=O)C(C)C)c2cccnc21,test_scaffolds
CC(=O)NCCc1cn(CC(C)C)c2ncccc12,test_scaffolds
O=C(NC1CCCC1)c1csc(-c2ccc(N3CCCC3)nc2)n1,test_scaffolds
Nc1cc(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)no1,test_scaffolds
Cc1ccc(CNC(=O)N2CCC(c3cc(N)on3)CC2)cc1,test_scaffolds
Nc1cc(C2CCN(C(=O)NCc3ccc(F)cc3)CC2)no1,test_scaffolds
COc1ccc(CNC(=O)N2CCC(c3cc(N)on3)CC2)cc1,test_scaffolds
Cc1c(C2CCN(C(=O)c3ccc4ccccc4n3)CC2)noc1N,test_scaffolds
Cc1c(C2CCN(C(=O)NCc3ccccc3)CC2)noc1N,test_scaffolds
Cc1c(C2CCN(C(=O)NCc3ccc(F)cc3)CC2)noc1N,test_scaffolds
CCc1c(C2CCN(C(=O)NCc3ccccc3)CC2)noc1N,test_scaffolds
CC(C)c1c(C2CCN(C(=O)NCc3ccccc3)CC2)noc1N,test_scaffolds
Cc1ncc2c(n1)CCN(C(=O)Cc1ccc(Cl)cc1)C2,test_scaffolds
CCOc1ccccc1-n1nnnc1SCC1(O)CCCCC1,test_scaffolds
COc1ccc(-n2nnnc2SCC2(O)CCCCC2)cc1,test_scaffolds
Cc1ncc2c(n1)CCN(S(=O)(=O)c1ccc(Cl)cc1)C2,test_scaffolds
Cc1ncc2c(n1)CCN(S(=O)(=O)c1ccc(F)cc1)C2,test_scaffolds
COc1ccc(S(=O)(=O)N2CCc3nc(C)ncc3C2)cc1,test_scaffolds
Cc1ncc2c(n1)CCN(S(=O)(=O)c1ccc(F)c(C)c1)C2,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)N2CCc3nc(C)ncc3C2)c1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCc3nc(C)ncc3C2)cc1OC,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCc3nc(C)ncc3C2)c(C)c1,test_scaffolds
Cc1ncc2c(n1)CCN(S(=O)(=O)c1ccc(C(C)C)cc1)C2,test_scaffolds
Cc1ncc2c(n1)CCN(S(=O)(=O)c1cccc(Cl)c1)C2,test_scaffolds
Cc1ncc2c(n1)CCN(S(=O)(=O)c1cccc(F)c1)C2,test_scaffolds
Cc1ncc2c(n1)CCN(S(=O)(=O)c1ccccc1C)C2,test_scaffolds
Cc1ncc2c(n1)CCN(S(=O)(=O)c1ccccc1Cl)C2,test_scaffolds
Cc1ncc2c(n1)CCN(S(=O)(=O)c1cc(F)ccc1F)C2,test_scaffolds
Cc1ncc2c(n1)CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2,test_scaffolds
Cc1nc(-c2ccccc2)nc2c1CCC(=O)N2Cc1ccc(F)cc1,test_scaffolds
CCN1C(=O)Cc2ccccc2C1C(=O)NC1CCCC1,test_scaffolds
CCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccco1,test_scaffolds
CCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccc(C)o1,test_scaffolds
CCN1C(=O)Cc2ccccc2C1C(=O)N(C)Cc1ccco1,test_scaffolds
CCCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccco1,test_scaffolds
CCCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccc(C)o1,test_scaffolds
CC(C)N1C(=O)Cc2ccccc2C1C(=O)NC1CCCC1,test_scaffolds
CC(C)N1C(=O)Cc2ccccc2C1C(=O)NCc1ccco1,test_scaffolds
Cc1ccc(CNC(=O)C2c3ccccc3CC(=O)N2C(C)C)o1,test_scaffolds
COCCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccco1,test_scaffolds
COCCN1C(=O)Cc2ccccc2C1C(=O)NCc1ccc(C)o1,test_scaffolds
COc1ccccc1-n1nnnc1SCC1(O)CCCCC1,test_scaffolds
COCCN1C(=O)Cc2ccccc2C1C(=O)N(C)Cc1ccco1,test_scaffolds
CCn1cc(-c2ccc(F)cc2)cc1C(=O)N1CCN(C(C)C)CC1,test_scaffolds
CCn1cc(-c2ccc(C)cc2)cc1C(=O)N1CCN(C)CC1,test_scaffolds
CCN1CCN(C(=O)c2cc(-c3ccc(C)cc3)cn2CC)CC1,test_scaffolds
CCN1CCN(C(=O)c2cc(-c3ccc(F)cc3)cn2C)CC1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N3CCN(C)CC3)n(C)c2)cc1,test_scaffolds
Cn1cc(-c2ccccc2)cc1C(=O)NCCCN1CCOCC1,test_scaffolds
Cn1cc(-c2ccccc2)cc1C(=O)NCc1cccs1,test_scaffolds
CN(Cc1ccco1)C(=O)Cc1cccn1-c1ccc(Cl)cc1,test_scaffolds
O=C(Cc1cccn1-c1ccc(F)cc1)N1CCCC1,test_scaffolds
CN(Cc1ccco1)C(=O)Cc1cccn1-c1ccc(F)cc1,test_scaffolds
Cc1ccc(-n2cccc2CC(=O)N(C)Cc2ccco2)cc1,test_scaffolds
CN(Cc1ccco1)C(=O)Cc1cccn1-c1cccc(Cl)c1,test_scaffolds
COc1ccc(-c2ncccc2CNC(=O)c2cccc(OC)c2)cc1,test_scaffolds
COc1ccc(-c2ncccc2CNC(=O)c2ccccc2F)cc1,test_scaffolds
COc1ccc(-c2ncccc2CNC(=O)c2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(-c2ncccc2CNC(=O)c2ccc(C#N)cc2)cc1,test_scaffolds
COc1ccc(C(=O)NCc2cccnc2-c2ccc(OC)cc2)cc1,test_scaffolds
Cc1cccc(-c2ncccc2CNC(=O)c2ccc(C#N)cc2)c1,test_scaffolds
COc1cccc(C(=O)NCc2cccnc2-c2ccc(F)cc2)c1,test_scaffolds
O=C(NCc1cccnc1-c1ccc(F)cc1)c1ccccc1F,test_scaffolds
O=C(NCc1cccnc1-c1ccc(F)cc1)c1ccc(F)cc1,test_scaffolds
CN(C)c1cccc(C(=O)NCc2cccnc2-c2ccc(F)cc2)c1,test_scaffolds
O=C(NCc1cccnc1-c1ccc(F)cc1)C1CCCO1,test_scaffolds
O=C(NCc1cccnc1-c1ccc(F)cc1)c1ccccc1,test_scaffolds
O=C(NCc1cccnc1-c1ccc(F)cc1)c1cccc(F)c1,test_scaffolds
COc1ccc(C(=O)NCc2cccnc2-c2ccc(F)cc2)cc1,test_scaffolds
COc1cccc(C(=O)NCc2cccnc2-c2ccccc2)c1,test_scaffolds
O=C(NCc1cccnc1-c1ccccc1)c1ccccc1F,test_scaffolds
O=C(NCc1cccnc1-c1ccccc1)c1ccc(F)cc1,test_scaffolds
O=C(NCc1cccnc1-c1ccccc1)c1cc(F)cc(F)c1,test_scaffolds
O=C(NCc1cccnc1-c1ccccc1)c1ccc(F)cc1F,test_scaffolds
O=C(NCc1cccnc1-c1ccccc1)c1cc(F)ccc1F,test_scaffolds
CN(C)c1cccc(C(=O)NCc2cccnc2-c2ccccc2)c1,test_scaffolds
O=C(NCc1cccnc1-c1ccccc1)C1CCCO1,test_scaffolds
O=C(NCc1cccnc1-c1ccccc1)c1ccccc1,test_scaffolds
O=C(NCc1cccnc1-c1ccccc1)c1cccc(F)c1,test_scaffolds
CCCN(C)C(=O)c1ccc(-c2ccnc(N3CCCC3)n2)cc1,test_scaffolds
CN1C(=O)C(CC(=O)NC2CCCCCC2)Sc2ncccc21,test_scaffolds
CN1C(=O)C(CC(=O)NCc2ccco2)Sc2ncccc21,test_scaffolds
Cc1ccc(CNC(=O)CC2Sc3ncccc3N(C)C2=O)o1,test_scaffolds
CCN1C(=O)C(CC(=O)NC2CCCCCC2)Sc2ncccc21,test_scaffolds
CCN1C(=O)C(CC(=O)NCc2ccco2)Sc2ncccc21,test_scaffolds
CCN1C(=O)C(CC(=O)NCc2ccc(C)o2)Sc2ncccc21,test_scaffolds
CCN1C(=O)C(CC(=O)N2CCCC2)Sc2ncccc21,test_scaffolds
CCN1C(=O)C(CC(=O)N(C)Cc2ccco2)Sc2ncccc21,test_scaffolds
CCCN1C(=O)C(CC(=O)NCc2ccco2)Sc2ncccc21,test_scaffolds
CCCN1C(=O)C(CC(=O)N2CCCC2)Sc2ncccc21,test_scaffolds
CC(C)CN1C(=O)C(CC(=O)N2CCCC2)Sc2ncccc21,test_scaffolds
CCCCN1C(=O)C(CC(=O)N2CCCC2)Sc2ncccc21,test_scaffolds
O=C(Cn1c(=O)c2nncn2c2ncccc21)NC1CCCCCC1,test_scaffolds
CC(=O)NCCc1csc(C2CCN(C(=O)C3CC3)CC2)n1,test_scaffolds
O=C(NCC1CCCO1)c1ccc(-c2ccsc2)nc1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1ccc(-c2ccsc2)nc1,test_scaffolds
CCC(C)NC(=O)c1ccc(-c2cccnc2)nc1,test_scaffolds
CCCCN(C)C(=O)c1ccc(-c2cccnc2)nc1,test_scaffolds
CC(C)CCNC(=O)c1ccc(-c2cccnc2)nc1,test_scaffolds
C=CCc1cc(CNC(=O)c2ccc[nH]2)cc(OC)c1OC,test_scaffolds
O=C(NCc1ccco1)c1ccc(-c2cccnc2)nc1,test_scaffolds
Cc1ccc(CNC(=O)c2ccc(-c3cccnc3)nc2)o1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2cccnc2)nc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2ccc(-c3cncnc3)nc2)cc1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(-c3cncnc3)nc2)c(Cl)c1,test_scaffolds
CSc1cccc(NC(=O)c2ccc(-c3cncnc3)nc2)c1,test_scaffolds
COc1ccc(NC(=O)c2ccc(-c3cncnc3)nc2)cc1Cl,test_scaffolds
COc1cccc(NC(=O)c2ccc(-c3cncnc3)nc2)c1,test_scaffolds
COc1ccc(NC(=O)c2ccc(-c3cncnc3)nc2)cc1,test_scaffolds
COc1ccccc1NC(=O)c1ccc(-c2cncnc2)nc1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)c1ccc(-c2cncnc2)nc1,test_scaffolds
CCOc1ccc(NC(=O)c2ccc(-c3cncnc3)nc2)cc1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)c1ccc(-c2cncnc2)nc1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(-c3cncnc3)nc2)cc1Cl,test_scaffolds
Cc1ccc(C)c(NC(=O)c2ccc(-c3cncnc3)nc2)c1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(-c3cncnc3)nc2)c(C)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2ccc(-c3cncnc3)nc2)c1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(-c3cncnc3)nc2)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)c2ccc(-c3cncnc3)nc2)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2ccc(-c3cncnc3)nc2)c1,test_scaffolds
CCOc1ccccc1NC(=O)c1ccc(-c2cncnc2)nc1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1ccc(-c2cncnc2)nc1,test_scaffolds
Cc1cc(F)ccc1NC(=O)c1ccc(-c2cncnc2)nc1,test_scaffolds
COc1ccc(NC(=O)c2ccc(-c3cncnc3)nc2)cc1OC,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)c1ccc(-c2cncnc2)nc1,test_scaffolds
COc1ccc(NC(=O)c2ccc(-c3cncnc3)nc2)c(OC)c1,test_scaffolds
COc1cc(NC(=O)c2ccc(-c3cncnc3)nc2)cc(OC)c1,test_scaffolds
Cc1cccc(NC(=O)c2ccc(-c3cncnc3)nc2)c1C,test_scaffolds
CCc1ccc(NC(=O)c2ccc(-c3cncnc3)nc2)cc1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(-c3cncnc3)nc2)cc1F,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2cncnc2)nc1,test_scaffolds
O=C(NCc1cccs1)c1ccc(-c2cccs2)nc1,test_scaffolds
CC(=O)Nc1cccc2c(C(=O)NCCC(C)C)ccnc12,test_scaffolds
O=C(NC1CC1)c1ccc(OCC2CCCN(C(=O)C3CC3)C2)cc1,test_scaffolds
COCC(=O)N1CCC(CCOCc2ccccc2)CC1,test_scaffolds
CCC(=O)N1CCC(CCOCc2ccccc2)CC1,test_scaffolds
CC(=O)N1CCC(CCOCc2ccccc2)CC1,test_scaffolds
COCC(=O)N1CCC(CCOCc2ccc(F)cc2)CC1,test_scaffolds
CC(=O)N1CCC(CCOCc2ccc(F)cc2)CC1,test_scaffolds
COCC(=O)N1CCC(CCOCc2cccc(F)c2)CC1,test_scaffolds
CCC(=O)N1CCC(CCOCc2cccc(F)c2)CC1,test_scaffolds
CC(=O)N1CCC(CCOCc2cccc(F)c2)CC1,test_scaffolds
COCC(=O)N1CCC(CCOCc2ccccc2F)CC1,test_scaffolds
CCC(=O)N1CCC(CCOCc2ccccc2F)CC1,test_scaffolds
CC(=O)N1CCC(CCOCc2ccccc2F)CC1,test_scaffolds
COCCC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
COCCC1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
COCCC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
COCCC1CCN(C(=O)C(C)Oc2ccccc2)CC1,test_scaffolds
COCCC1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,test_scaffolds
COCCC1CCN(C(=O)COc2cccc(C)c2)CC1,test_scaffolds
COCCC1CCN(C(=O)COc2ccc(Cl)cc2)CC1,test_scaffolds
COCCC1CCN(C(=O)COc2ccc(OC)cc2)CC1,test_scaffolds
CCn1nccc1C(=O)N1CCC(CCOC)CC1,test_scaffolds
COCCC1CCN(C(=O)COc2ccccc2C)CC1,test_scaffolds
COCCC1CCN(C(=O)COc2cccc(Cl)c2)CC1,test_scaffolds
COCCC1CCN(C(=O)COc2ccc(F)c(F)c2)CC1,test_scaffolds
COCCC1CCN(C(=O)COc2ccc(C)cc2)CC1,test_scaffolds
COCCC1CCN(C(=O)Cc2c(C)noc2C)CC1,test_scaffolds
Cc1cccc(C(=O)N2CCC(CCOc3ccncc3)CC2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCC(CCOc3ccncc3)CC2)cc1,test_scaffolds
O=C(c1ccc(Cl)cc1)N1CCC(CCOc2ccncc2)CC1,test_scaffolds
O=C(c1cccc(Cl)c1)N1CCC(CCOc2ccncc2)CC1,test_scaffolds
O=C(c1ccccc1Cl)N1CCC(CCOc2ccncc2)CC1,test_scaffolds
Cc1ccccc1C(=O)N1CCC(CCOc2ccncc2)CC1,test_scaffolds
O=C(Nc1ccc(F)cc1)N1CCC(CCOc2ccncc2)CC1,test_scaffolds
O=C(Nc1ccccc1)N1CCC(CCOc2ccncc2)CC1,test_scaffolds
O=C(Nc1ccccc1F)N1CCC(CCOc2ccncc2)CC1,test_scaffolds
O=C(Nc1cccc(F)c1)N1CCC(CCOc2ccncc2)CC1,test_scaffolds
COCCC1CCN(C(=O)CN(C)C(=O)c2cccn2C)CC1,test_scaffolds
Cc1nn2c(S(=O)(=O)NCc3cccc(F)c3)c(C)nc2s1,test_scaffolds
Cc1nn2c(S(=O)(=O)N(C)Cc3ccccc3)c(C)nc2s1,test_scaffolds
Cc1ccc(CNS(=O)(=O)c2c(C)nc3sc(C)nn23)cc1,test_scaffolds
Cc1nn2c(S(=O)(=O)NCc3ccc(F)cc3)c(C)nc2s1,test_scaffolds
Cc1nn2c(S(=O)(=O)NCc3ccccc3F)c(C)nc2s1,test_scaffolds
Cc1nn2c(S(=O)(=O)NCc3ccccc3)c(C)nc2s1,test_scaffolds
Cc1nn2c(S(=O)(=O)NCc3ccccc3C)c(C)nc2s1,test_scaffolds
CCc1nn2c(S(=O)(=O)NCc3ccccc3)c(C)nc2s1,test_scaffolds
CCc1nc2sc(C)nn2c1S(=O)(=O)NCc1ccccc1,test_scaffolds
O=C1COc2ccccc2CN1Cc1ccccc1,test_scaffolds
COc1cccc(CN2Cc3ccccc3OCC2=O)c1,test_scaffolds
CCOc1cccc(CN2Cc3ccccc3OCC2=O)c1,test_scaffolds
CCCOc1ccc(CN2Cc3ccccc3OCC2=O)cc1,test_scaffolds
CSc1ccc(CN2Cc3ccccc3OCC2=O)cc1,test_scaffolds
O=C1COc2ccccc2CN1Cc1cc(F)cc(F)c1,test_scaffolds
O=C1COc2ccccc2CN1Cc1ccccc1Cl,test_scaffolds
O=C1COc2ccccc2CN1Cc1cccc(Cl)c1,test_scaffolds
O=C1COc2ccccc2CN1Cc1ccc(F)c(Cl)c1,test_scaffolds
COc1ccc(C(C)N2Cc3ccccc3OCC2=O)cc1OC,test_scaffolds
COc1ccccc1CN1Cc2cc(Cl)ccc2OCC1=O,test_scaffolds
COc1ccc(CN2Cc3cc(Cl)ccc3OCC2=O)cc1,test_scaffolds
CCOc1cccc(CN2Cc3cc(Cl)ccc3OCC2=O)c1,test_scaffolds
CCOc1ccc(CN2Cc3cc(Cl)ccc3OCC2=O)cc1,test_scaffolds
O=C1COc2ccc(Cl)cc2CN1Cc1ccccc1F,test_scaffolds
O=C1COc2ccc(Cl)cc2CN1Cc1ccc(F)cc1F,test_scaffolds
O=C1COc2ccc(Cl)cc2CN1Cc1cc(F)cc(F)c1,test_scaffolds
O=C1COc2ccc(Cl)cc2CN1CCc1cccs1,test_scaffolds
Cc1ccccc1CN1Cc2cc(Cl)ccc2OCC1=O,test_scaffolds
O=C1COc2ccc(Br)cc2CN1Cc1ccccc1,test_scaffolds
COc1cccc2c1OCC(=O)N(C(C)c1ccccc1)C2,test_scaffolds
CCOc1cccc2c1OCC(=O)N(Cc1ccc(F)cc1Cl)C2,test_scaffolds
COc1cc(Cl)cc2c1OCC(=O)N(Cc1ccccc1)C2,test_scaffolds
COc1cccc(CN2Cc3cc(Cl)cc(OC)c3OCC2=O)c1,test_scaffolds
O=C(Cn1c(=O)n(C2CC2)c(=O)c2nscc21)NCc1ccco1,test_scaffolds
CCc1noc(-c2ccc(SCC(=O)N3CCCCCC3)nc2)n1,test_scaffolds
Cc1cc(C)n(CC(=O)N2CCCCC2)c1-c1nc(C2CC2)no1,test_scaffolds
Cc1n[nH]c(-c2ccc(NC(=O)c3c[nH]c4ccccc4c3=O)cc2)n1,test_scaffolds
Cc1n[nH]c(-c2ccc(NC(=O)c3cc(C)n(C4CC4)c3C)cc2)n1,test_scaffolds
Cc1nc2cc(N3CC(C(=O)NCc4ccccc4)CC3=O)ccc2o1,test_scaffolds
Cc1nc2cc(N3CC(C(=O)N4CCCCC4)CC3=O)ccc2o1,test_scaffolds
Cc1cccc(-c2nnc(C)c(NCCCN3CCOCC3)n2)c1,test_scaffolds
CC(C)c1noc(-c2ccc(CNC(=O)c3ccoc3)s2)n1,test_scaffolds
O=C(NCc1ccc(-c2nc(C3CC3)no2)s1)c1cccs1,test_scaffolds
Cc1ccsc1C(=O)NCc1ccc(-c2nc(C3CC3)no2)s1,test_scaffolds
Cc1ccc(C(=O)NCc2ccc(-c3nc(C4CC4)no3)s2)s1,test_scaffolds
CC(NC(=O)c1ccco1)c1nc(-c2ccc(=O)n(C)c2)no1,test_scaffolds
Cn1cc(-c2noc(-c3ccc(C#N)cc3)n2)ccc1=O,test_scaffolds
CN(C)c1ccc(-c2nc(-c3ccc(=O)n(C)c3)no2)cc1,test_scaffolds
Cn1cc(-c2noc(-c3ccc(F)cc3)n2)ccc1=O,test_scaffolds
Cn1cc(-c2noc(-c3cc(Cl)ccc3F)n2)ccc1=O,test_scaffolds
Cn1cc(-c2noc(-c3cccc(C(F)(F)F)c3)n2)ccc1=O,test_scaffolds
Cn1cc(-c2noc(-c3cc(F)ccc3Cl)n2)ccc1=O,test_scaffolds
Cn1cc(-c2noc(-c3cccc(C#N)c3)n2)ccc1=O,test_scaffolds
CC(=O)Nc1ccc(-c2nc(-c3ccc(=O)n(C)c3)no2)cc1,test_scaffolds
COc1ccc(-c2nc(-c3ccc(=O)n(C)c3)no2)cc1OC,test_scaffolds
Cn1cc(-c2noc(-c3ccccc3C(F)(F)F)n2)ccc1=O,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)Nc3cccc(C)c3C)cn2)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,test_scaffolds
CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1,test_scaffolds
CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCC(C)CC3)c2)nc1,test_scaffolds
CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CC3)c2)nc1,test_scaffolds
CC(=O)Nc1ccc(-n2cnc(C(=O)N3CCCC3)c2)nc1,test_scaffolds
CC(=O)Nc1ccc(-n2cnc(C(=O)N3CCCCC3)c2)nc1,test_scaffolds
CC(=O)Nc1ccc(-n2cnc(C(=O)N3CCCC(C)C3)c2)nc1,test_scaffolds
CC(=O)Nc1ccc(-n2cnc(C(=O)N3CC(C)CC(C)C3)c2)nc1,test_scaffolds
CC(=O)Nc1ccc(-n2cnc(C(=O)N3CCC(C)CC3)c2)nc1,test_scaffolds
CCC(=O)Nc1ccc(-n2cnc(C(=O)NC3CCCCC3)c2)nc1,test_scaffolds
CCC(=O)Nc1ccc(-n2cnc(C(=O)N3CCCC3)c2)nc1,test_scaffolds
CCC(=O)Nc1ccc(-n2cnc(C(=O)N3CCCCC3)c2)nc1,test_scaffolds
CCC(=O)Nc1ccc(-n2cnc(C(=O)N3CCC(C)CC3)c2)nc1,test_scaffolds
CC(C)C(=O)Nc1ccc(-n2cnc(C(=O)NC3CC3)c2)nc1,test_scaffolds
CC(C)C(=O)Nc1ccc(-n2cnc(C(=O)N3CCCCC3)c2)nc1,test_scaffolds
CC(C)CC(=O)Nc1ccc(-n2cnc(C(=O)NC3CC3)c2)nc1,test_scaffolds
CCCC(=O)Nc1ccc(-n2cnc(C(=O)N3CCCC3)c2)nc1,test_scaffolds
CCCC(=O)Nc1ccc(-n2cnc(C(=O)N3CCCCC3)c2)nc1,test_scaffolds
O=C(NCC1CC1)c1cn(-c2ccc(NC(=O)C3CC3)cn2)cn1,test_scaffolds
O=C(Nc1ccc(-n2cnc(C(=O)N3CCOCC3)c2)nc1)C1CC1,test_scaffolds
CCCNC(=O)Cn1nc(-c2nc(-c3cccnc3)no2)ccc1=O,test_scaffolds
CC(C)NC(=O)Cn1nc(-c2nc(-c3cccnc3)no2)ccc1=O,test_scaffolds
COc1cc(=O)c(C(=O)N2CCCC2)nn1-c1ccc(C)cc1,test_scaffolds
CCCOc1cc(=O)c(C(=O)N2CCCC2)nn1-c1ccc(C)cc1,test_scaffolds
CCOc1cc(=O)c(C(=O)N2CCCC2)nn1-c1ccc(F)c(F)c1,test_scaffolds
COc1ccc(-n2nc(C(=O)N3CCCC3)c(=O)cc2OC)cc1,test_scaffolds
CCOc1cc(=O)c(C(=O)N2CCCC2)nn1-c1ccc(OC)cc1,test_scaffolds
CC(C)NC(=O)c1csc(C(=O)N2CCCC2)n1,test_scaffolds
CC(C)CNC(=O)c1csc(C(=O)N2CCCC2)n1,test_scaffolds
CC(C)CCNC(=O)c1csc(C(=O)N2CCCC2)n1,test_scaffolds
O=C(NCc1cccnc1)c1csc(C(=O)N2CCCC2)n1,test_scaffolds
O=C(NCc1ccco1)c1csc(C(=O)NC2CCCC2)n1,test_scaffolds
CC1CCN(C(=O)c2csc(C(=O)NC3CC3)n2)CC1,test_scaffolds
O=C(NCCC1=CCCCC1)c1csc(C(=O)NC2CC2)n1,test_scaffolds
CC(=O)N1CCc2sc(C(=O)NCc3cccc(F)c3)cc2C1,test_scaffolds
COc1ccccc1CNC(=O)c1cc2c(s1)CCN(C(C)=O)C2,test_scaffolds
CC(=O)N1CCc2sc(C(=O)NCc3ccccc3)cc2C1,test_scaffolds
CC(=O)N1CCc2sc(C(=O)NC(C)c3ccccc3)cc2C1,test_scaffolds
CC(=O)N1CCc2sc(C(=O)NCc3ccc(F)cc3)cc2C1,test_scaffolds
COc1ccc(CNC(=O)c2cc3c(s2)CCN(C(C)=O)C3)cc1,test_scaffolds
CC(=O)N1CCc2sc(C(=O)NCc3ccccc3C)cc2C1,test_scaffolds
CC(=O)N1CCc2sc(C(=O)NCc3ccc(C)cc3)cc2C1,test_scaffolds
CC(=O)N1CCc2sc(C(=O)NCc3cccc(Cl)c3)cc2C1,test_scaffolds
CC(=O)N1CCc2sc(C(=O)NCc3ccccc3Cl)cc2C1,test_scaffolds
COc1cccc(CNC(=O)c2cc3c(s2)CCN(C(C)=O)C3)c1,test_scaffolds
CCc1ccc(CNC(=O)c2cc3c(s2)CCN(C(C)=O)C3)cc1,test_scaffolds
CCC(=O)N1CCc2sc(C(=O)NCc3ccc(F)cc3)cc2C1,test_scaffolds
CCC(=O)N1CCc2sc(C(=O)NCc3ccc(C)cc3)cc2C1,test_scaffolds
CCC(=O)N1CCc2sc(C(=O)N(C)Cc3ccccc3)cc2C1,test_scaffolds
CCC(=O)N1CCc2sc(C(=O)N3CCCCC3)cc2C1,test_scaffolds
COCCNC(=O)c1c(C)sc2ncnc(N3CCCC3)c12,test_scaffolds
CSc1ncccc1C(=O)NCc1ccc(-n2ccnc2)cc1,test_scaffolds
COc1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cn1,test_scaffolds
O=C(NCc1ccc(-n2ccnc2)cc1)c1cccnc1,test_scaffolds
COc1ccc(C(=O)NCc2ccc(-n3ccnc3C)cc2)cn1,test_scaffolds
Cc1nccn1-c1ccc(CNC(=O)c2cccnc2)cc1,test_scaffolds
CC(=O)N1CCC(C(=O)NCc2ccc(-n3ccnc3C)cc2)CC1,test_scaffolds
CCc1nccn1-c1ccc(CNC(=O)c2ccco2)cc1,test_scaffolds
Cc1nnc(Oc2ccc3ncccc3c2)c(C#N)c1C,test_scaffolds
Cc1noc(C)c1COc1ccc2ncccc2c1,test_scaffolds
O=C(CNc1ccc(F)c(C(F)(F)F)c1)NCc1ccco1,test_scaffolds
CCOC(=O)N1CCN(Cc2cc(Br)ccc2F)CC1,test_scaffolds
CCOC(=O)C(C)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
COCC(=O)NC(c1ccccc1)c1nnc(N2CCCCC2)o1,test_scaffolds
CC(C)(C)C(=O)NC(c1ccccc1)c1nnc(N2CCCCC2)o1,test_scaffolds
CCCC(=O)NC(c1ccccc1)c1nnc(N2CCCCC2)o1,test_scaffolds
CC(=O)NC(c1ccccc1)c1nnc(N2CCCCC2)o1,test_scaffolds
CCN1CCN(C(=O)c2cc(-c3ccncc3)cn2C)CC1,test_scaffolds
Cn1cc(-c2ccncc2)cc1C(=O)NCc1cccnc1,test_scaffolds
CCCN1CCN(C(=O)c2cc(-c3ccncc3)cn2C)CC1,test_scaffolds
Cc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)N1CCCC1,test_scaffolds
Cc1ccc(Cn2cc(-c3ccncc3)cc2C(=O)N2CCCC2)cc1,test_scaffolds
CCCN1CCN(C(=O)c2cc(-c3ccncc3)cn2CCC)CC1,test_scaffolds
O=C(NC1CC1)c1cccc2c1CCN2C(=O)c1ccc(F)cc1,test_scaffolds
CCNC(=O)c1cccc2c1CCN2S(=O)(=O)c1ccc(C)cc1,test_scaffolds
CNC(=O)c1cccc2c1CCN2S(=O)(=O)c1ccc(C)cc1,test_scaffolds
CCNC(=O)c1cccc2c1CCN2S(=O)(=O)c1cccc(C)c1,test_scaffolds
CNC(=O)c1cccc2c1CCN2S(=O)(=O)c1cccc(C)c1,test_scaffolds
CCNC(=O)c1cccc2c1CCN2S(=O)(=O)c1ccccc1F,test_scaffolds
CNC(=O)c1cccc2c1CCN2S(=O)(=O)c1ccccc1F,test_scaffolds
Cc1cc(C)cc(NC(=O)c2ccc3c(c2)N(S(C)(=O)=O)CC3)c1,test_scaffolds
CCc1cccc(NC(=O)c2ccc3c(c2)N(S(C)(=O)=O)CC3)c1,test_scaffolds
Cc1ccc(NC(=O)c2ccc3c(c2)N(S(C)(=O)=O)CC3)cc1,test_scaffolds
Cc1cccc(NC(=O)c2ccc3c(c2)N(S(C)(=O)=O)CC3)c1,test_scaffolds
COc1cccc(NC(=O)c2ccc3c(c2)N(S(C)(=O)=O)CC3)c1,test_scaffolds
COc1ccc(NC(=O)c2ccc3c(c2)N(S(C)(=O)=O)CC3)cc1,test_scaffolds
CS(=O)(=O)N1CCc2ccc(C(=O)Nc3ccc(F)cc3)cc21,test_scaffolds
Cc1ccc(NC(=O)c2ccc3c(c2)N(S(C)(=O)=O)CC3)cc1C,test_scaffolds
Cc1cc(NC(=O)c2ccc3c(c2)N(S(C)(=O)=O)CC3)ccc1F,test_scaffolds
CCc1ccc(NC(=O)c2ccc3c(c2)N(S(C)(=O)=O)CC3)cc1,test_scaffolds
CS(=O)(=O)N1CCc2ccc(C(=O)Nc3ccccc3)cc21,test_scaffolds
Cc1ccccc1NC(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC2,test_scaffolds
Cc1cccc(NC(=O)c2ccc3c(c2)N(S(C)(=O)=O)CC3)c1C,test_scaffolds
CS(=O)(=O)N1CCc2ccc(C(=O)Nc3ccccc3F)cc21,test_scaffolds
Cc1ccc(NC(=O)c2ccc3c(c2)N(S(C)(=O)=O)CC3)c(C)c1,test_scaffolds
Cc1cc(F)ccc1NC(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC2,test_scaffolds
Cc1ccc(F)cc1NC(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC2,test_scaffolds
Cc1c(F)cccc1NC(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC2,test_scaffolds
Cc1ccc(NC(=O)c2ccc3c(c2)N(S(C)(=O)=O)CC3)c(F)c1,test_scaffolds
Cc1cccc(N(C)C(=O)c2ccc3c(c2)N(S(C)(=O)=O)CC3)c1,test_scaffolds
CCN(C(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC2)c1ccccc1,test_scaffolds
Cc1ccc(N(C)C(=O)c2ccc3c(c2)N(S(C)(=O)=O)CC3)cc1,test_scaffolds
CN(C(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC2)c1ccccc1,test_scaffolds
Cc1ccccc1N(C)C(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC2,test_scaffolds
CCCNC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC2,test_scaffolds
CCNC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC2,test_scaffolds
CC(C)NC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC2,test_scaffolds
CNC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC2,test_scaffolds
CN(C)C(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC2,test_scaffolds
CCNC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1F)CC2,test_scaffolds
CNC(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1F)CC2,test_scaffolds
CN(C)C(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1F)CC2,test_scaffolds
Cn1c(C(=O)N2CCOCC2)cc2c1CCN(Cc1ccccc1)C2,test_scaffolds
COc1cccc(CN2CCc3c(cc(C(=O)N(C)C)n3C)C2)c1,test_scaffolds
Cn1c(C(=O)NC(C)(C)C)cc2c1CCN(Cc1cccc(F)c1)C2,test_scaffolds
Cc1nc(-c2cccnc2SCC(=O)N2CCCC(C)C2)no1,test_scaffolds
CCc1nc(-c2cccnc2SCC(=O)N2CCC(C)CC2)no1,test_scaffolds
CCc1nc(-c2cccnc2SCC(=O)N2CCCCC2)no1,test_scaffolds
CC(C)c1nc(-c2cccnc2SCC(=O)N2CCCCC2)no1,test_scaffolds
O=C(CSc1ncccc1-c1noc(C2CC2)n1)N1CCCCC1,test_scaffolds
Cn1cc(C2=CCN(C(=O)Cc3ccccc3F)CC2)c2cccnc21,test_scaffolds
CCC(=O)Nc1ccc(C)n(CC(=O)NC2CCCC2)c1=O,test_scaffolds
CCCC(=O)Nc1ccc(C)n(CC(=O)NC2CCCC2)c1=O,test_scaffolds
CCCC(=O)Nc1ccc(C)n(CC(=O)NC2CC2)c1=O,test_scaffolds
Cc1nn(CC(=O)N2CCCC2)c(=O)c2nc(C(C)C)sc12,test_scaffolds
CC1CCN(S(=O)(=O)c2cccn(Cc3ccccc3)c2=O)CC1,test_scaffolds
NC(=O)c1nsc2c(=O)n(CC(=O)NC3CCCC3)cnc12,test_scaffolds
O=C(Cc1nnc(-c2cccs2)o1)NCCc1ccccc1,test_scaffolds
O=C(Cc1nnc(-c2ccsc2)o1)N1CCc2ccccc2C1,test_scaffolds
Cc1ccsc1-c1nnc(CC(=O)NCCc2ccccc2)o1,test_scaffolds
Cc1ccsc1-c1nnc(CC(=O)NCC(C)c2ccccc2)o1,test_scaffolds
Cc1ccsc1-c1nnc(CC(=O)NCCc2cccs2)o1,test_scaffolds
O=C(Cc1nnc(-c2cnccn2)o1)Nc1ccc2c(c1)OCCO2,test_scaffolds
O=C(Cc1nnc(-c2ccccn2)o1)NCCc1ccccc1,test_scaffolds
Cn1cc(C(=O)NCc2cccs2)c2cccnc21,test_scaffolds
CCC(NC(=O)c1cn(C)c2ncccc12)c1cccs1,test_scaffolds
CCn1cc(C(=O)N2CCC3(CC2)OCCO3)c2cccnc21,test_scaffolds
CCCn1cc(C(=O)NCCOC)c2cccnc21,test_scaffolds
CCCn1cc(C(=O)NCc2cccs2)c2cccnc21,test_scaffolds
CCCn1cc(C(=O)NCCCOC)c2cccnc21,test_scaffolds
CCCn1cc(C(=O)N2CCOCC2)c2cccnc21,test_scaffolds
Cc1nn2c(CNC(=O)C3CCC3)c(C)nc2s1,test_scaffolds
COc1ccc(CCC(=O)NCc2c(C)nc3sc(C)nn23)cc1,test_scaffolds
COc1ccccc1CCC(=O)NCc1c(C)nc2sc(C)nn12,test_scaffolds
COc1cccc(CCC(=O)NCc2c(C)nc3sc(C)nn23)c1,test_scaffolds
Cc1nn2c(CNC(=O)CCc3ccccc3)c(C)nc2s1,test_scaffolds
CCc1nn2c(CNC(=O)CCc3ccccc3)c(C)nc2s1,test_scaffolds
Cc1nn2c(CNC(=O)c3ccccc3)c(-c3ccccc3)nc2s1,test_scaffolds
CC(C)c1nnc(-c2sccc2NC(=O)C2CCC2)o1,test_scaffolds
CCCn1nc(CNC(=O)c2sc(C)nc2C)c2ccccc21,test_scaffolds
Cc1cc(C)n2cc(COC(=O)Cc3cccc(O)c3)nc2n1,test_scaffolds
O=C(NCc1nn(Cc2ccccc2)c2ccccc12)c1ccco1,test_scaffolds
Cn1ccc2ccn(CC(=O)NCc3ccc4c(c3)OCO4)c(=O)c21,test_scaffolds
Cc1noc(Cn2ccc3ccn(Cc4cccnc4)c3c2=O)n1,test_scaffolds
CCc1noc(Cn2ccc3ccn(Cc4cccnc4)c3c2=O)n1,test_scaffolds
CCCc1noc(Cn2ccc3ccn(Cc4cccnc4)c3c2=O)n1,test_scaffolds
CC(C)c1noc(Cn2ccc3ccn(Cc4cccnc4)c3c2=O)n1,test_scaffolds
O=c1c2c(ccn1CCCN1CCOCC1)ccn2CC1CC1,test_scaffolds
CCn1ccc(C(=O)Nc2cnc(N3CCCCC3)nc2)n1,test_scaffolds
Cc1cc(C(=O)Nc2cnc(N3CCCCCC3)nc2)no1,test_scaffolds
O=C(Nc1cnc(N2CCOCC2)nc1)c1ccc2c(c1)OCO2,test_scaffolds
Cc1ccc(-c2ncc(NC(=O)c3cc(C)on3)cn2)cc1,test_scaffolds
Cc1cccc(-c2cc3n(n2)CCCN(C(=O)c2cccnc2)C3)c1,test_scaffolds
COc1ccc(-c2cc3n(n2)CCCN(C(=O)c2cccnc2)C3)cc1,test_scaffolds
COCCNC(=O)N1CCCn2nc(-c3ccc(OC)cc3)cc2C1,test_scaffolds
O=C(c1ccncc1)N1CCCn2nc(-c3ccncc3)cc2C1,test_scaffolds
O=C(Cc1cccs1)N1CCCn2nc(-c3cccs3)cc2C1,test_scaffolds
Cc1cc(C(=O)N2CCCn3nc(-c4cccs4)cc3C2)no1,test_scaffolds
O=C(NCC1CCCO1)N1CCCn2nc(-c3ccncc3)cc2C1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc2n(n1)CCCN(C(=O)C1CCC1)C2,test_scaffolds
CC(C)CC(=O)N1CCC(c2cc3n(n2)CCCNC3=O)CC1,test_scaffolds
CN1CCCn2nc(C3CCN(C(=O)CC(C)(C)C)CC3)cc2C1=O,test_scaffolds
CCCNC(=O)N1CCC(c2cc3n(n2)CCCNC3=O)CC1,test_scaffolds
CN1CCCn2nc(C3CCN(C(=O)NC(C)(C)C)CC3)cc2C1=O,test_scaffolds
CCCNC(=O)N1CCC(c2cc3n(n2)CCCN(CC)C3=O)CC1,test_scaffolds
CCCS(=O)(=O)N1CCC(c2cc3n(n2)CCCNC3=O)CC1,test_scaffolds
CN1CCCc2cc(C(=O)NCc3cccc(F)c3)sc21,test_scaffolds
COc1ccccc1CNC(=O)c1cc2c(s1)N(C)CCC2,test_scaffolds
COc1cccc(CNC(=O)c2cc3c(s2)N(C)CCC3)c1OC,test_scaffolds
CN1CCCc2cc(C(=O)NCc3ccc(F)cc3)sc21,test_scaffolds
CN1CCCc2cc(C(=O)NCc3ccccc3F)sc21,test_scaffolds
CN1CCCc2cc(C(=O)NCc3cc(F)cc(F)c3)sc21,test_scaffolds
COc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)c(OC)c1,test_scaffolds
CCN1CCCc2cc(C(=O)NCc3cccnc3)sc21,test_scaffolds
CCCNC(=O)C1CCN(c2cncnc2N(C)C)CC1,test_scaffolds
CC(C)NC(=O)C1CCN(c2cncnc2N(C)C)CC1,test_scaffolds
CCC(C)NC(=O)C1CCN(c2cncnc2N(C)C)CC1,test_scaffolds
CCCCN(C)C(=O)C1CCN(c2cncnc2N(C)C)CC1,test_scaffolds
COCCCNC(=O)C1CCN(c2cncnc2N(C)C)CC1,test_scaffolds
CC(C)CCNC(=O)C1CCN(c2cncnc2N(C)C)CC1,test_scaffolds
CC1CCN(C(=O)C2CCN(c3cncnc3N(C)C)CC2)CC1,test_scaffolds
CN(C)c1ncncc1N1CCC(C(=O)N2CCCCC2)CC1,test_scaffolds
CN(C)c1ncncc1N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
O=C(NC1CC1)C1CCN(c2cncnc2N2CCOCC2)CC1,test_scaffolds
O=C(C1CCN(c2cnc3nccnc3c2)CC1)N1CCCCCC1,test_scaffolds
Cc1nnc2c(NC(=O)c3ccccn3)cccn12,test_scaffolds
COCCC(=O)Nc1cccn2c(C3CCC3)nnc12,test_scaffolds
O=C(NCCc1ccccc1)Nc1cccn2cnnc12,test_scaffolds
COC(=O)C(Cc1ccccc1)NC(=O)Nc1cccn2cnnc12,test_scaffolds
Cc1nnc2c(NC(=O)NCCc3ccccc3)cccn12,test_scaffolds
Cc1nnc2c(NC(=O)NCC3CCCO3)cccn12,test_scaffolds
COCCNC(=O)Nc1cccn2c(C3CCC3)nnc12,test_scaffolds
COc1ccc2nc(C(=O)NCC3CCCO3)cn2n1,test_scaffolds
Cc1ccc(C(=O)Nc2nccnc2C(=O)N2CCC(C)CC2)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2nccnc2C(=O)N2CCCCC2)cc1,test_scaffolds
CC1CCCCN1C(=O)c1nccnc1NC(=O)c1ccccc1,test_scaffolds
O=C(Nc1nccnc1C(=O)NC1CC1)c1ccccc1,test_scaffolds
CC1CCCN(C(=O)c2nccnc2NC(=O)c2ccccc2)C1,test_scaffolds
O=C(Nc1nccnc1C(=O)N1CCCCC1)c1ccccc1,test_scaffolds
FC(F)Oc1cccc(CNc2ncccn2)c1,test_scaffolds
O=C(c1ccc2nc(-c3ccccc3)cn2c1)N1CCOCC1,test_scaffolds
CCCCN(C)C(=O)c1cn2c(n1)CN(CC)CC2,test_scaffolds
Cc1noc(-c2csc(C(=O)NC3CCCC3)n2)n1,test_scaffolds
Cc1noc(-c2csc(C(=O)NCCc3cccs3)n2)n1,test_scaffolds
O=C(NC1CCCC1)c1nc(-c2nc(-c3ccccn3)no2)cs1,test_scaffolds
CCc1noc(-c2csc(C(=O)NC3CCCC3)n2)n1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1cn2c(n1)COCC2,test_scaffolds
O=C(NCc1ccc(F)c(Cl)c1)c1cn2c(n1)CCCC2,test_scaffolds
O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2,test_scaffolds
O=C(NCc1cccc(C(F)(F)F)c1)c1cn2c(n1)CCCC2,test_scaffolds
O=C(NCc1ccc(C(F)(F)F)cc1)c1cn2c(n1)CCCC2,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cn3c(n2)CCCC3)c(C)c1,test_scaffolds
COc1ccc(C(C)NC(=O)c2cn3c(n2)CCCC3)cc1OC,test_scaffolds
CC(NC(=O)c1cn2c(n1)CCCC2)c1ccc(F)cc1,test_scaffolds
CCC(NC(=O)c1cn2c(n1)CCCC2)c1ccc(OC)cc1,test_scaffolds
CSc1ccc(CNC(=O)c2cn3c(n2)CCCC3)cc1,test_scaffolds
COCCC(=O)Nc1cnn(-c2ncc(N3CCCC3)cn2)c1,test_scaffolds
O=C(Nc1cnn(-c2ncc(N3CCCC3)cn2)c1)c1cccnc1,test_scaffolds
O=C(Nc1cnn(-c2ncc(N3CCCCC3)cn2)c1)c1ccco1,test_scaffolds
Cc1cc(C)c2c(N(C)C)nc(C(=O)N3CCCC3)nc2n1,test_scaffolds
COCCNC(=O)c1nc(N2CCCC2)c2c(C)cc(C)nc2n1,test_scaffolds
COCCCNC(=O)c1nc(N2CCCC2)c2c(C)cc(C)nc2n1,test_scaffolds
CCN(CC)c1nc(C(=O)N2CCCC2)nc2nc(C)cc(C)c12,test_scaffolds
O=C(NCc1ccco1)c1nc2ccccn2c1-c1ccsc1,test_scaffolds
Cc1ccc(CNC(=O)c2nc3ccccn3c2-c2ccsc2)o1,test_scaffolds
COCCC(=O)N1CCC(c2nc(C(=O)N3CCCC3)c(C)o2)CC1,test_scaffolds
O=C(Cc1nc(-c2ccccc2)n[nH]1)NCc1ccc(F)cc1,test_scaffolds
O=C(Cc1nc(-c2ccccc2)n[nH]1)NCc1cccc(Cl)c1,test_scaffolds
O=C(Cc1nc(-c2ccccc2)n[nH]1)NCc1ccccc1,test_scaffolds
O=C(Cc1nc(-c2ccccc2)n[nH]1)NCc1ccc(Cl)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2nc(-c3ccccc3)n[nH]2)cc1,test_scaffolds
Cc1ccc(CNC(=O)Cc2nc(-c3ccccc3)n[nH]2)cc1,test_scaffolds
O=C(Cc1nc(-c2ccccc2)n[nH]1)NCc1ccccc1F,test_scaffolds
COc1cccc(CNC(=O)Cc2nc(-c3ccccc3)n[nH]2)c1,test_scaffolds
CCOc1ccccc1CNC(=O)Cc1nc(-c2ccccc2)n[nH]1,test_scaffolds
CCc1ccc(CNC(=O)Cc2nc(-c3ccccc3)n[nH]2)cc1,test_scaffolds
O=C(Cc1nc(-c2ccccc2)n[nH]1)NCc1ccc(F)cc1F,test_scaffolds
O=C(Cc1nc(-c2ccccc2)n[nH]1)NCc1cc(F)cc(F)c1,test_scaffolds
CCOc1ccc(CNC(=O)Cc2nc(-c3ccccc3)n[nH]2)cc1,test_scaffolds
CCOc1cccc(CNC(=O)Cc2nc(-c3ccccc3)n[nH]2)c1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N3CCCC3)sn2)cc1,test_scaffolds
O=C(NCc1cccnc1)c1cc(-c2ccc(F)cc2)ns1,test_scaffolds
c1ccc(-n2cc(-c3noc(C4CCCCC4)n3)nn2)cc1,test_scaffolds
c1ccc(-n2cc(-c3noc(-c4cccs4)n3)nn2)cc1,test_scaffolds
Cc1ccc(-n2cc(-c3noc(-c4cccs4)n3)nn2)cc1,test_scaffolds
Fc1cccc(-n2cc(-c3noc(-c4cccs4)n3)nn2)c1,test_scaffolds
Clc1cccc(-n2cc(-c3noc(-c4cccs4)n3)nn2)c1,test_scaffolds
c1ccc(Cn2cc(-c3noc(-c4ccc5c(c4)OCO5)n3)nn2)cc1,test_scaffolds
Cc1c(-c2noc(C3CCCCC3)n2)nnn1-c1ccccc1,test_scaffolds
Cc1c(-c2noc(-c3cccs3)n2)nnn1-c1ccccc1,test_scaffolds
Cc1ccc(-n2nnc(-c3noc(-c4cccs4)n3)c2C)cc1,test_scaffolds
Cc1c(-c2noc(-c3cccs3)n2)nnn1-c1ccc(F)cc1,test_scaffolds
CCc1c(-c2noc(-c3cccs3)n2)nnn1-c1ccccc1,test_scaffolds
O=C(NC1CCCC1)c1nc(-c2cn(-c3ccccc3)nn2)no1,test_scaffolds
Cc1ccc(-n2cc(-c3noc(C(=O)NC4CCCC4)n3)nn2)cc1,test_scaffolds
O=C(NC1CCCC1)c1nc(-c2cn(-c3ccc(F)cc3)nn2)no1,test_scaffolds
CN(C)c1cc(C(=O)Nc2cccnc2)nc2ccnn12,test_scaffolds
CC(C)CNC(=O)c1cn(-c2cc(N3CCC(C)CC3)ncn2)cn1,test_scaffolds
CCn1ccn2c(-c3ccccc3)nc(C)c2c1=O,test_scaffolds
CCc1nc(-c2ccccc2)n2ccn(CC#N)c(=O)c12,test_scaffolds
CCc1ncn2ccnc(NCc3cccs3)c12,test_scaffolds
CCc1nc(C)n2ccnc(NCc3cccnc3)c12,test_scaffolds
CCN(CC)C(=O)Cn1c(=O)c2cc(C3CC3)nn2c2ncccc21,test_scaffolds
Cc1cc2c(=O)n(CC(=O)NC3CCCC3)c3cccnc3n2n1,test_scaffolds
Cc1cc(C)n(-c2ccnc(NCCc3ccccn3)n2)n1,test_scaffolds
Cc1cc(C)n(-c2ccnc(NCCc3cccnc3)n2)n1,test_scaffolds
COc1cccc(-c2nc(-c3ccc4nnn(C)c4c3)no2)c1,test_scaffolds
CN(C)c1cccc(-c2nc(-c3ccc4nnn(C)c4c3)no2)c1,test_scaffolds
Cn1nnc2ccc(-c3noc(-c4ccccc4F)n3)cc21,test_scaffolds
Cn1nnc2ccc(-c3noc(-c4ccc(F)cc4)n3)cc21,test_scaffolds
COc1ccccc1-c1nc(-c2ccc3nnn(C)c3c2)no1,test_scaffolds
Cn1nnc2ccc(-c3noc(-c4cccc(F)c4)n3)cc21,test_scaffolds
Cn1nnc2ccc(-c3noc(-c4ccsc4)n3)cc21,test_scaffolds
Cn1nnc2ccc(-c3noc(-c4ccccc4)n3)cc21,test_scaffolds
CCn1nnc2ccc(-c3noc(-c4ccc(NC(C)=O)cc4)n3)cc21,test_scaffolds
CCn1nnc2ccc(-c3noc(-c4ccccc4OC)n3)cc21,test_scaffolds
CCn1nnc2ccc(-c3noc(-c4cccc(NC(C)=O)c4)n3)cc21,test_scaffolds
CCn1nnc2ccc(-c3noc(-c4ccc(C#N)cc4)n3)cc21,test_scaffolds
CCn1nnc2ccc(-c3noc(-c4cccc(C#N)c4)n3)cc21,test_scaffolds
CCn1nnc2ccc(-c3noc(-c4ccccc4)n3)cc21,test_scaffolds
CCn1nnc2ccc(-c3noc(-c4ccc(C#N)cc4F)n3)cc21,test_scaffolds
CCOCc1nc(-c2ccc3nc(CC)n(CC)c3c2)no1,test_scaffolds
Cc1nc(-c2cn(C)c3ncccc23)sc1C(=O)N1CCOCC1,test_scaffolds
CC1(C(=O)Nc2ccc3c(c2)OCCO3)Oc2cccnc2NC1=O,test_scaffolds
COc1ccc(CNC(=O)C2(C)Oc3cccnc3NC2=O)cc1,test_scaffolds
CC1(C(=O)NCc2ccc(Cl)cc2)Oc2cccnc2NC1=O,test_scaffolds
CC1(C(=O)NCc2ccc(F)c(Cl)c2)Oc2cccnc2NC1=O,test_scaffolds
Cc1ccccc1CNC(=O)C1(C)Oc2cccnc2NC1=O,test_scaffolds
Cc1ccc(CNC(=O)C2(C)Oc3cccnc3NC2=O)cc1,test_scaffolds
CC1(C(=O)NCc2cccc(Cl)c2)Oc2cccnc2NC1=O,test_scaffolds
COc1cccc(CNC(=O)C2(C)Oc3cccnc3NC2=O)c1,test_scaffolds
COc1ccc(CNC(=O)C2(C)Oc3cccnc3N(C)C2=O)cc1,test_scaffolds
CN1C(=O)C(C)(C(=O)NCc2ccccc2Cl)Oc2cccnc21,test_scaffolds
CN1C(=O)C(C)(C(=O)NCc2ccc(F)cc2)Oc2cccnc21,test_scaffolds
Cc1ccccc1CNC(=O)C1(C)Oc2cccnc2N(C)C1=O,test_scaffolds
Cc1ccc(CNC(=O)C2(C)Oc3cccnc3N(C)C2=O)cc1,test_scaffolds
Cc1cccc(CNC(=O)C2(C)Oc3cccnc3N(C)C2=O)c1,test_scaffolds
COc1cccc(CNC(=O)C2(C)Oc3cccnc3N(C)C2=O)c1,test_scaffolds
CCN1C(=O)C(C)(C(=O)NCc2ccccc2)Oc2cccnc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)NCc2ccc(F)cc2)Oc2cccnc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)NCc2ccc(C)cc2)Oc2cccnc21,test_scaffolds
CCN1C(=O)C(C)(C(=O)NCc2cccc(C)c2)Oc2cccnc21,test_scaffolds
CC(C)N1C(=O)C(C)(C(=O)NCc2ccccc2)Oc2cccnc21,test_scaffolds
Cc1nnc(-c2ccc(=O)n(CC(=O)NCc3ccccc3)c2)o1,test_scaffolds
Cc1nnc(-c2ccc(=O)n(CC(=O)NCc3cccc(F)c3)c2)o1,test_scaffolds
Cc1ccc(CNC(=O)Cn2cc(-c3nnc(C)o3)ccc2=O)cc1,test_scaffolds
CCCNc1cc(N2CCCC(CCC(=O)N3CCCC3)C2)ncn1,test_scaffolds
CCNc1cc(N2CCCC(CCC(=O)N3CCCC3)C2)ncn1,test_scaffolds
CCNc1cc(N2CCCC(CCC(=O)N3CCCCC3)C2)ncn1,test_scaffolds
CC(=O)Nc1ccc(OCC(=O)NC2CCCC2)nc1,test_scaffolds
COCC1CCN(C(=O)COc2ccc(NC(C)=O)cn2)CC1,test_scaffolds
CC(=O)Nc1ccc(OCC(=O)NCCc2cccs2)nc1,test_scaffolds
CC(=O)Nc1ccc(OCC(=O)N2CCC(C)CC2)nc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccc(NC(C)=O)cn2)CC1,test_scaffolds
CC(=O)Nc1ccc(OCC(=O)NC2CCCCC2)nc1,test_scaffolds
CCNC(=O)Nc1ccc(OCC(=O)NC2CCCC2)nc1,test_scaffolds
CCNC(=O)Nc1ccc(OCC(=O)N2CCC(C)CC2)nc1,test_scaffolds
CCNC(=O)Nc1ccc(OCC(=O)N2CCCC(C)C2)nc1,test_scaffolds
CCNC(=O)Nc1ccc(OCC(=O)NC2CCCCC2)nc1,test_scaffolds
CCNC(=O)Nc1ccc(OCC(=O)N2CCCCC2)nc1,test_scaffolds
Cc1ccc(NC(=O)c2cc(C)n3nc(-c4ccccn4)cc3n2)cc1,test_scaffolds
Cc1ccccc1NC(=O)c1cc(C)n2nc(-c3ccccn3)cc2n1,test_scaffolds
Cc1cccc(NC(=O)c2cc(C)n3nc(-c4ccccn4)cc3n2)c1,test_scaffolds
Cc1cc(C(=O)NCc2ccccc2)nc2cc(-c3ccccn3)nn12,test_scaffolds
Cc1cc(C(=O)Nc2ccc(F)cc2)nc2cc(-c3ccccn3)nn12,test_scaffolds
Cc1cc(C(=O)Nc2cccc(F)c2)nc2cc(-c3ccccn3)nn12,test_scaffolds
O=S(=O)(c1ccc(-c2nnc(C3CCC3)o2)o1)N1CCOCC1,test_scaffolds
Cc1nnc(-c2coc(S(=O)(=O)N3CCc4ccccc4C3)c2)o1,test_scaffolds
O=S(=O)(c1cc(-c2nnc(C3CC3)o2)co1)N1CCCC1,test_scaffolds
Cn1ncn2cc(S(=O)(=O)NCc3ccccc3)cc2c1=O,test_scaffolds
COc1ccc(CNS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1,test_scaffolds
CCn1ncn2cc(S(=O)(=O)NCc3ccccc3)cc2c1=O,test_scaffolds
CCn1ncn2cc(S(=O)(=O)NC(C)c3ccccc3)cc2c1=O,test_scaffolds
Cc1nn(C)c(=O)c2cc(S(=O)(=O)NCc3ccccc3)cn12,test_scaffolds
Cc1nn(C)c(=O)c2cc(S(=O)(=O)NC(C)c3ccccc3)cn12,test_scaffolds
CCn1nc(C)n2cc(S(=O)(=O)NCc3ccccc3)cc2c1=O,test_scaffolds
CCc1nn(C)c(=O)c2cc(S(=O)(=O)NCc3ccccc3)cn12,test_scaffolds
O=C(CSc1ccncc1)N1CCc2cc(-c3ccno3)ccc21,test_scaffolds
CC(C)NC(=O)Cn1cnc(-c2noc(-c3ccncc3)n2)c1,test_scaffolds
CCCNC(=O)Cn1cnc(-c2noc(-c3ccncc3)n2)c1,test_scaffolds
Cc1noc(-c2ccnc(-n3cnc(C(=O)NCC4CC4)c3)c2)n1,test_scaffolds
Cc1noc(-c2ccnc(-n3cnc(C(=O)N4CCCC4)c3)c2)n1,test_scaffolds
CCc1noc(-c2ccnc(-n3cnc(C(=O)NCC4CC4)c3)c2)n1,test_scaffolds
Cc1noc(-c2ccc(-n3cnc(C(=O)Nc4ccccc4)c3)nc2)n1,test_scaffolds
CNC(=O)c1cnn(-c2cc(-c3nc(C4CC4)no3)ccn2)c1C,test_scaffolds
CCNC(=O)c1cnn(-c2cc(-c3nc(C4CC4)no3)ccn2)c1C,test_scaffolds
Cc1c(C(=O)N(C)C)cnn1-c1cc(-c2nc(C3CC3)no2)ccn1,test_scaffolds
Cc1noc(-c2ccc(-n3ncc(C(=O)NC4CC4)c3C)nc2)n1,test_scaffolds
CCc1noc(-c2ccc(-n3ncc(C(=O)NC4CC4)c3C)nc2)n1,test_scaffolds
CCNC(=O)c1cn(-c2ccc(S(=O)(=O)N3CCCC3)cn2)cn1,test_scaffolds
CCCc1noc(-c2ccn3c(CC(=O)N4CCCC4)nnc3c2)n1,test_scaffolds
CC(C)c1noc(-c2ccn3c(CC(=O)N4CCCC4)nnc3c2)n1,test_scaffolds
O=C(Cn1cc(-c2ccccc2)oc1=O)NCC1CC1,test_scaffolds
O=C(Cn1cc(-c2ccccc2)oc1=O)NC1CCCCC1,test_scaffolds
Cc1ccc(-c2cn(CC(=O)NCC3CC3)c(=O)o2)cc1,test_scaffolds
O=C(Cn1cc(-c2ccc(F)cc2)oc1=O)NC1CCCCC1,test_scaffolds
O=c1[nH]c2cncnc2n1C1CCN(S(=O)(=O)c2cccnc2)C1,test_scaffolds
O=C(c1ccoc1)N1CCCC(n2c(=O)[nH]c3cncnc32)C1,test_scaffolds
O=C(Cc1ccsc1)N1CCCC(n2c(=O)[nH]c3cncnc32)C1,test_scaffolds
O=C(NC1CCCC1)N1CCC(n2c(=O)[nH]c3cncnc32)C1,test_scaffolds
Cn1nccc1C(=O)N1CCC(n2c(=O)n(C)c3cncnc32)CC1,test_scaffolds
Cn1c(=O)n(CCCOc2ccc(F)cc2)c2cncnc21,test_scaffolds
O=C(NCCn1c(=O)[nH]c2cncnc21)NC1CCCCC1,test_scaffolds
CCC(C(=O)NCCn1c(=O)[nH]c2cncnc21)c1ccccc1,test_scaffolds
Cn1ncc2c(N3CCCC3)nc(C(=O)NCc3ccncc3)nc21,test_scaffolds
CC(=O)N1CCC(n2c(C)nc(C(=O)N3CCOCC3)c2C)CC1,test_scaffolds
CC(=O)N1CCC(n2c(C)nc(C(=O)N3CCCCC3)c2C)CC1,test_scaffolds
CNC(=O)N1CCC(n2c(C)nc(C(=O)N3CCCCC3)c2C)CC1,test_scaffolds
Cc1noc(C2(NC(=O)C3CCC3)CCCCC2)n1,test_scaffolds
Cc1nnc(-c2nnc(NCc3ccccc3)c3ccccc23)o1,test_scaffolds
COc1ccc(CNc2nnc(-c3nnc(C)o3)c3ccccc23)cc1,test_scaffolds
Cc1nnc(-c2nnc(NCc3ccccc3F)c3ccccc23)o1,test_scaffolds
Cc1nnc(-c2nnc(NCc3cccc(F)c3)c3ccccc23)o1,test_scaffolds
Cc1ccc(CNc2nnc(-c3nnc(C)o3)c3ccccc23)cc1,test_scaffolds
Cc1cccc(CNc2nnc(-c3nnc(C)o3)c3ccccc23)c1,test_scaffolds
CN1CCCn2cc(S(=O)(=O)NC3CC3)cc2C1=O,test_scaffolds
O=C1CC(c2noc(CCc3ccccc3)n2)CN1c1ccccc1,test_scaffolds
COc1ccccc1CC(=O)N1CCCn2cc(-c3ccccc3)nc21,test_scaffolds
O=C(Cc1ccsc1)N1CCCn2cc(-c3ccccc3)nc21,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N1CCCn2cc(-c3ccccc3)nc21,test_scaffolds
Cc1ccc(-c2cn3c(n2)N(C(=O)C2CCCO2)CCC3)cc1,test_scaffolds
COc1ccc(-c2cn3c(n2)N(C(=O)Cc2ccccc2)CCC3)cc1,test_scaffolds
COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCO2)CCC3)c1,test_scaffolds
COc1cccc(-c2cn3c(n2)N(C(=O)Cc2ccccc2)CCC3)c1,test_scaffolds
O=C(Cc1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21,test_scaffolds
N#Cc1cccc(-c2cn3c(n2)N(C(=O)Cc2ccsc2)CCC3)c1,test_scaffolds
N#Cc1cccc(-c2cn3c(n2)N(C(=O)C2CCCO2)CCC3)c1,test_scaffolds
O=C(C1CCCO1)N1CCc2c(nc(-c3ccc(F)cc3)[nH]c2=O)C1,test_scaffolds
O=C(NCCc1ccccc1)N1CCc2c([nH]c3ccnn3c2=O)C1,test_scaffolds
NC(=O)C1CN(Cc2coc(-c3cccs3)n2)CCO1,test_scaffolds
O=C(NC1CC2CC1N(C(=O)Cc1cccnc1)C2)c1ccccc1,test_scaffolds
CCn1cc(Cl)c(C(=O)NCc2cccnc2OC)n1,test_scaffolds
CCn1nccc1C(=O)NCc1cccnc1OC,test_scaffolds
O=C(NCc1cccnc1Oc1ccccc1)c1ccco1,test_scaffolds
Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,test_scaffolds
O=S(=O)(NCc1cccnc1Oc1ccccc1)C1CC1,test_scaffolds
CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl,test_scaffolds
CCOc1ncccc1CNC(=O)c1ccnn1C,test_scaffolds
CCOc1ncccc1CNC(=O)c1ccnn1CC,test_scaffolds
CCOc1ncccc1CN(C)C(=O)c1ccnn1CC,test_scaffolds
CCOc1ncccc1CN(C)C(=O)c1ccn(CC)n1,test_scaffolds
CCOc1ncccc1CN(C)S(=O)(=O)Cc1ccccc1,test_scaffolds
CCn1cc(Cl)c(C(=O)N(C)Cc2cccnc2OC)n1,test_scaffolds
COc1ncccc1CN(C)C(=O)c1ccnn1C,test_scaffolds
CCn1ccc(C(=O)N(C)Cc2cccnc2OC)n1,test_scaffolds
COc1ncccc1CN(C)S(=O)(=O)Cc1ccccc1,test_scaffolds
CN(Cc1cccnc1Oc1ccccc1)C(=O)c1ccco1,test_scaffolds
CN(Cc1cccnc1Oc1ccccc1)C(=O)c1ccccn1,test_scaffolds
CN(Cc1cccnc1Oc1ccccc1)S(=O)(=O)C1CC1,test_scaffolds
COc1cccc(C(=O)N2CCN(Cc3ccc(OC)nc3)CC2)c1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3ccc(F)cc3)CC2)cn1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cn1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3cccc(F)c3)CC2)cn1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3ccc(C#N)cc3)CC2)cn1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3ccccc3)CC2)cn1,test_scaffolds
COc1ccc(CN2CCN(C(=O)NCc3ccco3)CC2)cn1,test_scaffolds
O=S(=O)(C1CC1)N1CCCC(c2cc(-c3ccc(F)cc3)n[nH]2)C1,test_scaffolds
O=C(c1ccncc1)N1CCC(Nc2cccnc2)C1,test_scaffolds
O=C(Cc1ccsc1)N1CCC(Nc2cccnc2)C1,test_scaffolds
O=C(NC1CCCC1)N1CCC(Nc2cccnc2)C1,test_scaffolds
O=C(NCc1ccco1)N1CCC(Nc2cccnc2)C1,test_scaffolds
COc1nccnc1NC1CCN(C(=O)Cc2cccs2)CC1,test_scaffolds
COc1nccnc1NC1CCN(C(=O)c2ccsc2)CC1,test_scaffolds
COc1nccnc1NC1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
COc1nccnc1NC1CCN(C(=O)Cc2c(C)noc2C)CC1,test_scaffolds
COc1nccnc1NC1CCN(C(=O)NCc2ccco2)CC1,test_scaffolds
COc1nccnc1N1CCC(NC(=O)c2cccnc2)C1,test_scaffolds
COc1nccnc1N1CCC(NC(=O)Cc2cccs2)C1,test_scaffolds
COc1nccnc1N1CCC(NC(=O)c2ccc(C)nc2)C1,test_scaffolds
COc1nccnc1N1CCC(NC(=O)c2ccsc2)C1,test_scaffolds
CCn1nccc1C(=O)NC1CCN(c2nccnc2OC)C1,test_scaffolds
COc1nccnc1N1CCC(NC(=O)NCc2ccco2)C1,test_scaffolds
CCOc1nccnc1N1CCC(NC(=O)Cc2cccs2)C1,test_scaffolds
CCOc1nccnc1N1CCC(NC(=O)c2ccc(C)nc2)C1,test_scaffolds
CCOc1nccnc1N1CCC(NC(=O)c2ccsc2)C1,test_scaffolds
CCOc1nccnc1N1CCC(NC(=O)NCc2ccco2)C1,test_scaffolds
CCCOc1nccnc1N1CCC(NC(=O)Cc2cccs2)C1,test_scaffolds
CCCOc1nccnc1N1CCC(NC(=O)NCc2ccco2)C1,test_scaffolds
CCCOc1nccnc1N1CCC(N(C)C(=O)c2ccnn2C)C1,test_scaffolds
CCOc1nccnc1N1CCC(N(C)C(=O)Cc2cccs2)C1,test_scaffolds
CCOc1nccnc1N1CCC(N(C)C(=O)c2ccc(C)nc2)C1,test_scaffolds
CCOc1nccnc1N1CCC(N(C)C(=O)c2ccsc2)C1,test_scaffolds
CCOc1nccnc1N1CCC(N(C)C(=O)c2ccnn2C)C1,test_scaffolds
CCOc1nccnc1N1CCC(N(C)C(=O)c2ccnn2CC)C1,test_scaffolds
CCOc1nccnc1N1CCC(N(C)C(=O)NCc2ccco2)C1,test_scaffolds
COc1nccnc1N1CCC(N(C)C(=O)c2cccnc2)C1,test_scaffolds
COc1nccnc1N1CCC(N(C)C(=O)Cc2cccs2)C1,test_scaffolds
COc1nccnc1N1CCC(N(C)C(=O)c2ccc(C)nc2)C1,test_scaffolds
COc1nccnc1N1CCC(N(C)C(=O)c2ccsc2)C1,test_scaffolds
COc1nccnc1N1CCC(N(C)C(=O)Cc2ccccc2)C1,test_scaffolds
COc1nccnc1N1CCC(N(C)C(=O)c2ccnn2C)C1,test_scaffolds
CCn1ccc(C(=O)N(C)C2CCN(c3nccnc3OC)C2)n1,test_scaffolds
COc1nccnc1N1CCC(N(C)C(=O)NCc2ccco2)C1,test_scaffolds
CCn1ccc(C(=O)NC2CCCN(c3cc(N(C)C)ncn3)C2)n1,test_scaffolds
CN(C)c1cc(OC2CCN(C(=O)Cc3cccs3)C2)ncn1,test_scaffolds
CN(C)c1cc(OC2CCN(S(C)(=O)=O)C2)ncn1,test_scaffolds
CN(C)c1cc(OC2CCN(S(=O)(=O)N(C)C)C2)ncn1,test_scaffolds
CCOCC(=O)N1CCCn2nc(-c3cccc(OC)c3)cc2C1,test_scaffolds
COCCC(=O)N1CCCn2nc(-c3cccc(OC)c3)cc2C1,test_scaffolds
COc1cccc(-c2cc3n(n2)CCCN(C(=O)CC(C)C)C3)c1,test_scaffolds
CCOCC(=O)N1CCCn2nc(-c3ccc(CC)cc3)cc2C1,test_scaffolds
CCc1ccc(-c2cc3n(n2)CCCN(C(=O)CCOC)C3)cc1,test_scaffolds
CCc1ccc(-c2cc3n(n2)CCCN(C(C)=O)C3)cc1,test_scaffolds
CCOc1ccc(-c2cc3n(n2)CCCN(C(=O)CCOC)C3)cc1,test_scaffolds
CCCNC(=O)N1CCCn2nc(-c3cccc(OC)c3)cc2C1,test_scaffolds
COCCNC(=O)N1CCCn2nc(-c3cccc(OC)c3)cc2C1,test_scaffolds
CCc1ccc(-c2cc3n(n2)CCCN(C(=O)NCCOC)C3)cc1,test_scaffolds
CCOc1ccc(-c2cc3n(n2)CCCN(C(=O)NC)C3)cc1,test_scaffolds
COCCNC(=O)N1CCCn2nc(-c3ccc(C)c(C)c3)cc2C1,test_scaffolds
CCCS(=O)(=O)N1CCCn2nc(-c3cccc(OC)c3)cc2C1,test_scaffolds
Cn1c(=O)c2ccnn2c2ccc(C(=O)NCc3ccco3)cc21,test_scaffolds
CCn1c(=O)c2ccnn2c2ccc(C(=O)NCc3ccco3)cc21,test_scaffolds
CCCc1nc2cccnc2n1C1CCN(C(=O)COCC)C1,test_scaffolds
CCCc1nc2cccnc2n1C1CCN(C(=O)C(CC)CC)C1,test_scaffolds
CCOCC(=O)N1CCC(n2c(C3CCCC3)nc3cccnc32)C1,test_scaffolds
COCCC(=O)N1CCC(n2c(C3CCCC3)nc3cccnc32)C1,test_scaffolds
CCOCC(=O)N1CCC(n2c(C)nc3cccnc32)C1,test_scaffolds
COCCC(=O)N1CCC(n2c(C)nc3cccnc32)C1,test_scaffolds
CCC(CC)C(=O)N1CCC(n2c(C)nc3cccnc32)C1,test_scaffolds
CCCc1nc2cccnc2n1C1CCN(C(=O)NC(C)(C)C)C1,test_scaffolds
CCOC(=O)CNC(=O)N1CCC(n2c(CC)nc3cccnc32)C1,test_scaffolds
CCc1nc2cccnc2n1C1CCN(C(=O)NCCCOC)C1,test_scaffolds
Cc1nc2cccnc2n1C1CCN(C(=O)NC(C)(C)C)C1,test_scaffolds
CCOC(=O)CNC(=O)N1CCC(n2c(C)nc3cccnc32)C1,test_scaffolds
COCCCNC(=O)N1CCC(n2c(C)nc3cccnc32)C1,test_scaffolds
CCN1CCN(c2ccc(NC(=O)c3cccc(OC)c3)cn2)C1=O,test_scaffolds
CCN1CCN(c2ccc(NC(=O)c3cc(C)ccc3C)cn2)C1=O,test_scaffolds
CCN1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)cn2)C1=O,test_scaffolds
CCN1CCN(c2ccc(NC(=O)c3ccccn3)cn2)C1=O,test_scaffolds
CCN1CCN(c2ccc(NC(=O)c3cccc(C)c3)cn2)C1=O,test_scaffolds
CCN1CCN(c2ccc(NC(=O)c3ccc(OC)cc3)cn2)C1=O,test_scaffolds
CCN1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cn2)C1=O,test_scaffolds
CCN1CCN(c2ccc(NC(=O)c3ccccc3OC)cn2)C1=O,test_scaffolds
CCN1CCN(c2ccc(NC(=O)c3c(F)cccc3F)cn2)C1=O,test_scaffolds
CCN1CCN(c2ccc(NC(=O)CCC3CCCC3)cn2)C1=O,test_scaffolds
CCN1CCN(c2ccc(NC(=O)c3cccc(F)c3)cn2)C1=O,test_scaffolds
CCN1CCN(c2ccc(NC(=O)c3cc(F)ccc3F)cn2)C1=O,test_scaffolds
CCN1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cn2)C1=O,test_scaffolds
CCN1CCN(c2ccc(NC(=O)c3ccc(C)cc3)cn2)C1=O,test_scaffolds
CCN1CCN(c2ccc(NC(=O)c3ccccc3Cl)cn2)C1=O,test_scaffolds
CCN1CCN(c2ccc(NC(=O)c3ccn(CC)n3)cn2)C1=O,test_scaffolds
CCN1CCN(c2ccc(NC(=O)c3cc(C)n(C)n3)cn2)C1=O,test_scaffolds
CCNc1cc(N2CCC(CCC(=O)NC3CCCC3)CC2)ncn1,test_scaffolds
O=C(NC1CCCC1)N1CCCC(C(=O)N2CCOCC2)C1,test_scaffolds
O=C(NCC(F)(F)F)N(Cc1cccc(F)c1)CC1CCCO1,test_scaffolds
Cc1ccc(CCNC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)c1,test_scaffolds
COc1ccc(-c2cnc(CSc3nnnn3C)o2)cc1,test_scaffolds
COc1ccc(-c2cnc(CSc3nnnn3CC(C)C)o2)cc1,test_scaffolds
COc1ccc(-c2cnc(CN(C)Cc3cc(C)on3)o2)cc1,test_scaffolds
COc1nccc(N2CCC(CC(=O)N3CCCCCC3)CC2)n1,test_scaffolds
CCNc1nccc(N2CCC(CC(=O)N3CCCCCC3)CC2)n1,test_scaffolds
CNc1nccc(N2CCC(CC(=O)N3CCCCCC3)CC2)n1,test_scaffolds
O=C(C1CCCC1)N1CCN(c2cnn3cnnc3c2)CC1,test_scaffolds
Cc1nnc2cc(N3CCN(C(=O)C4CCCC4)CC3)cnn12,test_scaffolds
c1cc(CN2CCN(c3cnn4cnnc4c3)CC2)co1,test_scaffolds
Cc1nnc2cc(N3CCN(Cc4ccsc4)CC3)cnn12,test_scaffolds
CCc1nnc2cc(N3CCN(Cc4ccoc4)CC3)cnn12,test_scaffolds
CCc1nnc2cc(N3CCN(Cc4cn(C)nc4C)CC3)cnn12,test_scaffolds
CCc1nnc2cc(N3CCN(Cc4cnn(CC)c4)CC3)cnn12,test_scaffolds
O=C(CNC(=O)Nn1cnc2ccccc21)Nc1cccc(F)c1,test_scaffolds
O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CCCC1,test_scaffolds
Cc1scc2nc(C(=O)N3CCCC3)nc(N3CCCC3)c12,test_scaffolds
Cc1scc2nc(C(=O)NCc3ccncc3)nc(N(C)C)c12,test_scaffolds
Cc1scc2nc(C(=O)NCCc3ccncc3)nc(N(C)C)c12,test_scaffolds
COc1cccc(C(=O)Nc2cccn3nc(C4CC4)nc23)c1,test_scaffolds
CCOc1ccccc1C(=O)Nc1cccn2nc(C3CC3)nc12,test_scaffolds
COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1,test_scaffolds
O=C(Nc1cccn2nc(C3CC3)nc12)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(Nc1cccn2nc(C3CC3)nc12)c1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(Nc1cccn2nc(C3CC3)nc12)c1ccc2c(c1)OCO2,test_scaffolds
O=C(Nc1cccn2nc(C3CC3)nc12)c1ccc(Cl)cc1,test_scaffolds
Cc1ccccc1C(=O)Nc1cccn2nc(C3CC3)nc12,test_scaffolds
O=C(Nc1cccn2nc(C3CC3)nc12)c1ccccc1,test_scaffolds
Cc1nc2c(NC(=O)Nc3cccc(Cl)c3)cccn2n1,test_scaffolds
Cc1nc2c(NC(=O)Nc3ccc(F)cc3)cccn2n1,test_scaffolds
CCc1ccc(NC(=O)Nc2cccn3nc(C)nc23)cc1,test_scaffolds
Cc1ccc(NC(=O)Nc2cccn3nc(C)nc23)cc1,test_scaffolds
COc1ccc(NC(=O)Nc2cccn3nc(C)nc23)cc1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)Nc2cccn3nc(C)nc23)c1,test_scaffolds
CCOc1ccccc1NC(=O)Nc1cccn2nc(C)nc12,test_scaffolds
Cc1nc2c(NC(=O)Nc3ccccc3C(F)(F)F)cccn2n1,test_scaffolds
Cc1nc2c(NC(=O)Nc3cccc(C(F)(F)F)c3)cccn2n1,test_scaffolds
CSc1cccc(NC(=O)Nc2cccn3nc(C)nc23)c1,test_scaffolds
CCc1nc2c(NC(=O)Nc3ccc(F)cc3)cccn2n1,test_scaffolds
CCc1nc2c(NC(=O)Nc3cccc(C)c3)cccn2n1,test_scaffolds
CCc1nc2c(NC(=O)Nc3cccc(SC)c3)cccn2n1,test_scaffolds
CCc1nc2c(NC(=O)Nc3cccc(C(=O)OC)c3)cccn2n1,test_scaffolds
CCc1nc2c(NC(=O)Nc3ccc(SC)cc3)cccn2n1,test_scaffolds
CCc1nc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccn2n1,test_scaffolds
COc1cccc(NC(=O)Nc2cccn3nc(C(C)C)nc23)c1,test_scaffolds
COc1ccc(NC(=O)Nc2cccn3nc(C(C)C)nc23)cc1,test_scaffolds
CCOc1ccccc1NC(=O)Nc1cccn2nc(C(C)C)nc12,test_scaffolds
O=C(Nc1ccc(F)cc1)Nc1cccn2ncnc12,test_scaffolds
CCc1ccc(NC(=O)Nc2cccn3ncnc23)cc1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)Nc1cccn2ncnc12,test_scaffolds
Cc1ccc(NC(=O)Nc2cccn3ncnc23)cc1,test_scaffolds
COc1ccc(NC(=O)Nc2cccn3ncnc23)cc1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)Nc2cccn3ncnc23)c1,test_scaffolds
CCOc1ccccc1NC(=O)Nc1cccn2ncnc12,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccn2ncnc12,test_scaffolds
CSc1cccc(NC(=O)Nc2cccn3ncnc23)c1,test_scaffolds
O=C(Nc1cccn2ncnc12)C1COc2ccccc2O1,test_scaffolds
Cc1nc2c(NC(=O)C3COc4ccccc4O3)cccn2n1,test_scaffolds
Cc1nc2c(NC(=O)C(C)CN3CCOCC3)cccn2n1,test_scaffolds
Cc1nc2c(NC(=O)NCC3CCCO3)cccn2n1,test_scaffolds
CC(C)c1nc2c(NC(=O)NCC3CCCO3)cccn2n1,test_scaffolds
Cc1cc(C)n(CCC(=O)Nc2cccn3nc(C4CCC4)nc23)n1,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1cccn2nc(C3CCC3)nc12,test_scaffolds
COCc1nc2c(NC(=O)C3CCCO3)cccn2n1,test_scaffolds
Cc1ccc(CC(=O)N2CCC(c3nc4cccnc4n3C)C2)cc1,test_scaffolds
Cn1c(C2CCN(C(=O)Cc3cccc(F)c3)C2)nc2cccnc21,test_scaffolds
CCn1c(C2CCN(C(=O)Cc3cccc(C)c3)C2)nc2cccnc21,test_scaffolds
CCn1c(C2CCN(C(=O)c3cccnc3)C2)nc2cccnc21,test_scaffolds
CCn1nccc1C(=O)N1CCC(c2nc3cccnc3n2CC)C1,test_scaffolds
CCCn1c(C2CCN(C(=O)c3ccncc3)C2)nc2cccnc21,test_scaffolds
CCCn1c(C2CCN(C(=O)c3cccnc3)C2)nc2cccnc21,test_scaffolds
Cn1c(C2CCN(C(=O)NCc3ccccc3)C2)nc2cccnc21,test_scaffolds
CCn1c(C2CCN(C(=O)NCc3ccccc3)C2)nc2cccnc21,test_scaffolds
CC(C)n1cc2cc(C(=O)NCc3ccncc3)sc2c1,test_scaffolds
O=C(NCCCN1CCOCC1)c1cc2cn(C3CC3)cc2s1,test_scaffolds
Cc1ccc(CNC(=O)c2cc3cn(C4CCCC4)cc3s2)o1,test_scaffolds
CCOc1ccccc1N1CCN(Cc2ccn(C)c(=O)c2)CC1,test_scaffolds
Cc1noc(C2CCCCN2Cc2nc(-c3ccccn3)no2)n1,test_scaffolds
CCc1noc(C2CCCCN2Cc2nc(-c3ccccn3)no2)n1,test_scaffolds
Cc1noc(C2CCCCN2C(=O)CCC2CCCC2)n1,test_scaffolds
CC(C)c1noc(C2CCCCN2C(=O)c2cnn3cccnc23)n1,test_scaffolds
O=C(c1ccc2ccccc2n1)N1CCCCC1c1nc(C2CC2)no1,test_scaffolds
COCC(=O)N1CCCCC1c1nc(-c2ccncc2)no1,test_scaffolds
O=C(CC1CCCC1)N1CCCCC1c1nc(-c2cccnc2)no1,test_scaffolds
N#Cc1ccc(CN2CCCC(c3n[nH]c(C4CC4)n3)C2)cc1,test_scaffolds
N#Cc1cccc(CN2CCCC(c3n[nH]c(C4CC4)n3)C2)c1,test_scaffolds
Fc1ccc(F)c(CN2CCCC(c3n[nH]c(C4CC4)n3)C2)c1,test_scaffolds
COCCc1nc(C2CCCN(C(=O)c3cccn3C)C2)n[nH]1,test_scaffolds
Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)n1,test_scaffolds
O=C(c1ccccn1)N1CCCC(c2n[nH]c(C3CC3)n2)C1,test_scaffolds
O=C(c1n[nH]c2c1CCCC2)N1CCCC(c2n[nH]c(C3CC3)n2)C1,test_scaffolds
Cc1cccc(C(=O)N2CCCC(c3n[nH]c(-c4cccnc4)n3)C2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(c3n[nH]c(-c4cccnc4)n3)C2)cc1,test_scaffolds
CCc1n[nH]c(C2CCN(C(=O)c3cccs3)CC2)n1,test_scaffolds
CCc1n[nH]c(C2CCN(C(=O)c3sccc3C)CC2)n1,test_scaffolds
CCc1n[nH]c(C2CCN(C(=O)CCc3c(C)noc3C)CC2)n1,test_scaffolds
O=C(c1ccco1)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1,test_scaffolds
O=C(CCc1ccccc1)N1CCC(c2n[nH]c(C3CC3)n2)CC1,test_scaffolds
O=C(C1CCCCC1)N1CCC(c2nc(-c3ccncc3)n[nH]2)CC1,test_scaffolds
O=C(C1CCCC1)N1CCC(c2nc(-c3ccncc3)n[nH]2)CC1,test_scaffolds
Cn1cccc1C(=O)N1CCC(c2nncn2Cc2ccccc2)CC1,test_scaffolds
CCCn1cnnc1C1CCN(C(=O)c2ccc(C)c(C)c2)CC1,test_scaffolds
CCCn1cnnc1C1CCN(C(=O)c2ccc(F)cc2)CC1,test_scaffolds
CCCn1cnnc1C1CCN(C(=O)c2ccc(CC)cc2)CC1,test_scaffolds
O=C(c1ccncc1)N1CCC(c2nncn2-c2ccccc2)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCC(c3nncn3-c3ccccc3)CC2)cc1,test_scaffolds
O=C(c1ccccc1)N1CCC(c2nncn2-c2ccccc2)CC1,test_scaffolds
O=C(c1ccccn1)N1CCCC(c2nncn2Cc2ccccc2)C1,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)c2ccsc2)C1,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)Cc2cccs2)C1,test_scaffolds
CCCn1cnnc1C1CCCN(C(=O)c2ccsc2)C1,test_scaffolds
CCCn1cnnc1C1CCCN(C(=O)c2ccnn2CC)C1,test_scaffolds
CCCn1cnnc1C1CCCN(C(=O)Cc2cccs2)C1,test_scaffolds
CC(C)n1cnnc1C1CCCN(C(=O)c2ccsc2)C1,test_scaffolds
CC(C)n1cnnc1C1CCCN(C(=O)Cc2cccs2)C1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(c3nncn3-c3ccccc3)C2)cn1,test_scaffolds
Cc1ccccc1C(=O)N1CCCC(c2nncn2-c2ccccc2)C1,test_scaffolds
O=C(c1ccccc1)N1CCCC(c2nncn2-c2ccccc2)C1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(c3nncn3-c3ccccc3)C2)cc1,test_scaffolds
O=C(c1cccnc1)N1CCCC(c2nncn2-c2ccccc2)C1,test_scaffolds
c1ccc(CNc2nc(-c3ccncc3)nc3c2CCC3)nc1,test_scaffolds
O=C(c1ccco1)N1CCC(Nc2ncnc3c2CCC3)CC1,test_scaffolds
O=C(Cc1ccsc1)N1CCN(c2ncnc3c2CCC3)CC1,test_scaffolds
O=C(c1cnccn1)N1CCC(Nc2ncnc3c2CCC3)C1,test_scaffolds
COCCN1CCn2c1nc(-c1ccccc1)cc2=O,test_scaffolds
COCCNC(=O)CN1CCn2c1nc(-c1ccccc1)cc2=O,test_scaffolds
CCC1CCCCN1C(=O)CN1CCn2c1nc(C)c(C)c2=O,test_scaffolds
O=C1C2CCCN2c2cc(F)ccc2N1Cc1ccccc1F,test_scaffolds
O=C1C2CCCN2c2cc(F)ccc2N1Cc1cc(F)cc(F)c1,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N1CCCCC1CCN1CCOCC1,test_scaffolds
O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCn2c(nnc2-c2ccccc2)C1,test_scaffolds
Cc1noc(C)c1CCC(=O)N1CCn2c(C)nnc2C1,test_scaffolds
O=C(c1ccc2ccccc2n1)N1CCn2cnnc2C1,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)CCC1CCCC1)C2,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)c1ccc3ccccc3n1)C2,test_scaffolds
COc1ccccc1OCCN1C(=O)Cc2c(C)ncnc21,test_scaffolds
COc1ccccc1OCCN1C(=O)Cc2c(C)nc(C)nc21,test_scaffolds
Cc1nc(-c2ccccc2)nc2c1CC(=O)N2CCN1CCOCC1,test_scaffolds
Cc1nc(-c2ccncc2)nc2c1CC(=O)N2CC1CCCCC1,test_scaffolds
CCc1nc(C)c2c(n1)N(CCOc1ccccc1OC)C(=O)C2,test_scaffolds
Cc1ncnc2c1CCC(=O)N2CCc1c(C)noc1C,test_scaffolds
Cc1nc(C)c2c(n1)N(CCc1c(C)noc1C)C(=O)CC2,test_scaffolds
CCc1nc(C)c2c(n1)N(CCc1c(C)noc1C)C(=O)CC2,test_scaffolds
Cc1nc(-c2cccnc2)nc2c1CCC(=O)N2Cc1ccco1,test_scaffolds
Cc1ccc(CN2C(=O)CCc3c(C)nc(-c4cccnc4)nc32)o1,test_scaffolds
Cc1nc(-c2cccnc2)nc2c1CCC(=O)N2Cc1cccs1,test_scaffolds
Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccc(F)cc1,test_scaffolds
Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1cccc(F)c1,test_scaffolds
Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F,test_scaffolds
Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1,test_scaffolds
O=C(Nc1ccccc1)C1CCc2nc(N3CCCC3)ncc2C1,test_scaffolds
O=C(C1CCc2nc(N3CCOCC3)ncc2C1)N1CCCCCC1,test_scaffolds
Cn1c(=O)c2cc(C(=O)NCc3cccnc3)nn2c2ccccc21,test_scaffolds
COc1cccc(CNC(=O)CN2CCc3nc(C)n(C)c3C2)c1,test_scaffolds
CCn1ccc(C(=O)N2CCc3c(C)cccc3C2C)n1,test_scaffolds
O=C(CSc1ccccc1)N1CCc2[nH]cnc2C12CCCC2,test_scaffolds
O=C(c1nc(C2CCCC2)nc2c1OCCO2)N1CCOCC1,test_scaffolds
O=C(NCc1cccnc1)c1nc(C2CC2)nc2c1OCCO2,test_scaffolds
O=C(NCc1ccco1)c1nc(C2CC2)nc2c1OCCO2,test_scaffolds
O=C(NCc1ccco1)c1nc(-c2ccccn2)nc2c1OCCO2,test_scaffolds
CC(C)(NC(=O)c1ccsc1)c1nc2c(c(C(N)=O)n1)OCCO2,test_scaffolds
CC(C)(NC(=O)c1ccco1)c1nc2c(c(C(N)=O)n1)OCO2,test_scaffolds
Cn1nccc1C(=O)NC(C)(C)c1nc2c(c(C(N)=O)n1)OCO2,test_scaffolds
Cc1nc(C(=O)NCCCN(C)c2ccccc2)c(C)o1,test_scaffolds
Cc1oc(C(C)C)nc1C(=O)NCCCc1ccccc1,test_scaffolds
Cc1oc(C(C)C)nc1C(=O)N(C)CCc1ccccc1,test_scaffolds
Cc1oc(C(C)C)nc1C(=O)NC(C)c1ccco1,test_scaffolds
Cc1oc(C(C)C)nc1C(=O)NCCCN(C)c1ccccc1,test_scaffolds
Cc1oc(C2CCC2)nc1C(=O)N1CCN(c2ncccn2)CC1,test_scaffolds
COCCN(Cc1cccs1)C(=O)c1nc(C2CCC2)oc1C,test_scaffolds
Cc1oc(CNC(=O)Nc2ccc(F)cc2)nc1C(=O)N1CCCC1,test_scaffolds
Cc1oc(CNC(=O)c2ccsc2)nc1C(=O)N1CCC(C)CC1,test_scaffolds
Cc1oc(CNC(=O)CC2CCCC2)nc1C(=O)N1CCC(C)CC1,test_scaffolds
CCC(=O)NCc1nc(C(=O)N2CCC(C)CC2)c(C)o1,test_scaffolds
CCCCC(=O)NCc1nc(C(=O)N2CCC(C)CC2)c(C)o1,test_scaffolds
Cc1oc(CNC(=O)C(C)(C)C)nc1C(=O)N1CCC(C)CC1,test_scaffolds
CCC(C)C(=O)NCc1nc(C(=O)N2CCC(C)CC2)c(C)o1,test_scaffolds
CCC(C)NC(=O)NCc1nc(C(=O)N2CCC(C)CC2)c(C)o1,test_scaffolds
CNC(=O)NCc1nc(C(=O)N2CCC(C)CC2)c(C)o1,test_scaffolds
O=C(Cn1ncc2c(N3CCCC3)ncnc21)NC1CCCCCC1,test_scaffolds
O=C(Cn1ncc2c(N3CCCCC3)ncnc21)NCC1CCCO1,test_scaffolds
CCN(CC)c1ncnc2c1cnn2CC(=O)NC1CCCCC1,test_scaffolds
O=C(NCc1ccco1)c1ccn2c(-c3ccccc3)nnc2c1,test_scaffolds
Cc1sc2c(=O)n(C3CC3)cnc2c1C(=O)NCc1ccccc1,test_scaffolds
Cc1sc2c(=O)n(C3CC3)cnc2c1C(=O)NC1CCCCCC1,test_scaffolds
Cc1nc2cc(C(=O)NCc3ccccn3)ccc2n(C)c1=O,test_scaffolds
Cc1c(-c2noc(C(=O)NCc3ccccn3)n2)oc2c(C)cccc12,test_scaffolds
Cc1ccc2oc(-c3noc(C(=O)NCc4ccccn4)n3)c(C)c2c1,test_scaffolds
Cc1ccc(-c2cc(C(=O)NCc3ccccn3)ccn2)s1,test_scaffolds
Cc1cccc(Nc2nc(C)c(C(=O)NCc3cccnc3)s2)n1,test_scaffolds
CCCNC(=O)c1cc2nc(N(C)C)n(-c3ccc(F)cc3)c2s1,test_scaffolds
CCNC(=O)c1cc2nc(N(C)C)n(-c3ccc(F)cc3)c2s1,test_scaffolds
CNC(=O)c1cc2nc(N(C)C)n(-c3ccc(F)cc3)c2s1,test_scaffolds
O=C(Cc1cccc(F)c1)N1CCc2[nH]cnc2C1c1ccccn1,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CCc2[nH]cnc2C1c1ccccn1,test_scaffolds
COCCC1CCN(C(=O)c2nc3ncccn3n2)CC1,test_scaffolds
Cn1ncc(NC(=O)c2ccco2)c(N2CCOCC2)c1=O,test_scaffolds
CCn1ncc(NC(=O)c2ccco2)c(N2CCOCC2)c1=O,test_scaffolds
CC(=O)Nc1ccc(-n2cnc(C(=O)NCc3ccccn3)c2)nc1,test_scaffolds
O=C(NCc1ccccn1)c1cccc2c1CCN2C(=O)C1CC1,test_scaffolds
COc1ccc(CCNc2nc(C)c(C)c(=O)[nH]2)cc1OC,test_scaffolds
Cc1nc(N2CCN(CC(=O)NC(C)C)CC2)[nH]c(=O)c1C,test_scaffolds
CCCCNC(=O)CN1CCN(c2nc(C)c(C)c(=O)[nH]2)CC1,test_scaffolds
CN(C)c1ncncc1N1CCC(C(=O)NCc2ccccn2)CC1,test_scaffolds
CC(NC(=O)c1cn2ccccc2n1)c1ccccn1,test_scaffolds
CCOc1ncccc1C(=O)NCC(=O)Nc1cn[nH]c1,test_scaffolds
CCc1nc(CC)n2ccn(Cc3ccccn3)c(=O)c12,test_scaffolds
O=C(NC1CC1)C1CCN(c2cn[nH]c(=O)c2)CC1,test_scaffolds
O=C(C1CCN(c2cn[nH]c(=O)c2)CC1)N1CCc2ccccc2C1,test_scaffolds
Cn1ncc(N2CCC(C(=O)NC3CC3)CC2)cc1=O,test_scaffolds
CCCn1ncc(N2CCC(C(=O)NC3CC3)CC2)cc1=O,test_scaffolds
CN(C)c1nc(C(=O)NCc2ccccn2)nc2c1cnn2C,test_scaffolds
O=C(NCc1cccs1)C1CCN(c2nnc3ccccn23)CC1,test_scaffolds
O=C(c1ccccn1)N1CCN(c2nnc3ccc(Cl)cn23)CC1,test_scaffolds
O=C(CCc1ccccc1)N1CCCN(c2nnc3ccccn23)CC1,test_scaffolds
O=C(NCCCc1ccccc1)C1CCCN(c2cn[nH]c(=O)c2)C1,test_scaffolds
O=C(C1CCCN(c2cn[nH]c(=O)c2)C1)N1CCCC1,test_scaffolds
Cn1ncc(N2CCCC(C(=O)N3CCCC3)C2)cc1=O,test_scaffolds
Cc1nc(-c2ccccc2)n(Cc2ccccn2)c(=O)c1CCO,test_scaffolds
Cc1nc(-c2ccncc2)nc2c1CCC(=O)N2Cc1ccccn1,test_scaffolds
Cc1cc2c(cc1C(=O)Nc1ccc3c(c1)OCCO3)OCCCO2,test_scaffolds
COCCNC(=O)c1nc(-c2cccc(-c3csc(C)n3)c2)no1,test_scaffolds
COCCCNC(=O)N1CCCC1c1nc(-c2ccccc2)no1,test_scaffolds
COCCCNC(=O)N1CCCC1c1nc(-c2ccccc2C)no1,test_scaffolds
COCCCNC(=O)N1CCCC1c1nc(-c2cccc(C)c2)no1,test_scaffolds
CCCCN(CC)C(=O)c1c(C)oc2ncn(C)c(=O)c12,test_scaffolds
CCCN(CCC)C(=O)c1c(C)oc2ncn(C)c(=O)c12,test_scaffolds
Cc1oc2ncn(C)c(=O)c2c1C(=O)N(CC(C)C)CC(C)C,test_scaffolds
CCOC(=O)C(C)NC(=O)c1c(C)oc2ncn(C)c(=O)c12,test_scaffolds
Cc1oc2ncn(C)c(=O)c2c1C(=O)NCCc1ccsc1,test_scaffolds
COCCNC(=O)c1c(C)oc2ncn(CC(C)C)c(=O)c12,test_scaffolds
Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NC(C)C,test_scaffolds
COCCCNC(=O)c1c(C)oc2ncn(CC(C)C)c(=O)c12,test_scaffolds
CCCCN(CC)C(=O)c1c(C)oc2ncn(CC(C)C)c(=O)c12,test_scaffolds
CCN(CC)C(=O)c1c(C)oc2ncn(CC(C)C)c(=O)c12,test_scaffolds
Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCCC(C)C,test_scaffolds
CCNC(=O)c1c(C)oc2ncn(CC(C)C)c(=O)c12,test_scaffolds
CCCNC(=O)c1c(C)oc2ncn(CC(C)C)c(=O)c12,test_scaffolds
O=C(NCc1ccco1)Nc1cccc(-c2noc(C3CCC3)n2)c1,test_scaffolds
COc1ccc(C=Cc2nc(Cn3c(=O)oc4ccccc43)no2)cc1,test_scaffolds
COCCn1cnc2sc(C)c(C(=O)Nc3cccnc3)c2c1=O,test_scaffolds
CC(C)(C)OC(=O)N1CCC2(Cc3ccccc3N2)C1,test_scaffolds
O=C(NC1CC1)c1cccc(-c2ccc(=O)[nH]c2)c1,test_scaffolds
O=c1[nH]cccc1-c1cccc(OC(F)(F)F)c1,test_scaffolds
O=c1[nH]cccc1-c1ccc(OC(F)(F)F)cc1,test_scaffolds
O=c1[nH]cccc1-c1cccc(C(F)(F)F)c1F,test_scaffolds
O=c1[nH]cccc1-c1ccc(F)c(C(F)(F)F)c1,test_scaffolds
CCNC(=O)c1ccc(-c2ccc[nH]c2=O)cc1F,test_scaffolds
CCOC(=O)c1ccc(-c2ccc[nH]c2=O)cc1F,test_scaffolds
COC(=O)c1ccc(Cl)c(-c2ccc[nH]c2=O)c1,test_scaffolds
COC(=O)c1ccc(-c2ccc[nH]c2=O)cc1Cl,test_scaffolds
COC(=O)c1cc(-c2ccc[nH]c2=O)ccc1Cl,test_scaffolds
COc1ccc(C(F)(F)F)cc1-c1ccc[nH]c1=O,test_scaffolds
COc1ccc(-c2ccc[nH]c2=O)cc1C(F)(F)F,test_scaffolds
CN(C)S(=O)(=O)c1ccccc1-c1ccc[nH]c1=O,test_scaffolds
CN(C)S(=O)(=O)c1cccc(-c2ccc[nH]c2=O)c1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(-c2ccc[nH]c2=O)cc1,test_scaffolds
CC(C)(C)OC(=O)Nc1cccc(-c2ccc[nH]c2=O)c1,test_scaffolds
CC(C)(C)OC(=O)Nc1ccc(-c2ccc[nH]c2=O)cc1,test_scaffolds
CC(C)(C)NS(=O)(=O)c1cccc(-c2ccc[nH]c2=O)c1,test_scaffolds
CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc[nH]c2=O)cc1,test_scaffolds
O=C(NC1CC1)c1cccc(-c2ccccc2O)c1,test_scaffolds
O=C(NC1CC1)c1cccc(-c2cccc(O)c2)c1,test_scaffolds
O=C(NC1CC1)c1cccc(-c2ccc(O)cc2)c1,test_scaffolds
Cc1cc(O)cc(-c2cccc(C(=O)NC3CC3)c2)c1,test_scaffolds
O=C(NC1CC1)c1cccc(-c2ccc(O)c(F)c2)c1,test_scaffolds
O=C(NC1CC1)c1cccc(-c2ccc(F)c(O)c2)c1,test_scaffolds
O=C(NC1CC1)c1cccc(-c2ccc(O)cc2F)c1,test_scaffolds
O=C(NC1CC1)c1cccc(-c2cc(O)cc(F)c2)c1,test_scaffolds
N#Cc1cc(-c2cccc(C(=O)NC3CC3)c2)ccc1O,test_scaffolds
N#Cc1ccc(-c2cccc(C(=O)NC3CC3)c2)cc1O,test_scaffolds
N#Cc1cc(O)cc(-c2cccc(C(=O)NC3CC3)c2)c1,test_scaffolds
COc1cc(-c2cccc(C(=O)NC3CC3)c2)ccc1O,test_scaffolds
COc1ccc(-c2cccc(C(=O)NC3CC3)c2)cc1O,test_scaffolds
O=C(NC1CC1)c1cccc(-c2cc(O)cc(Cl)c2)c1,test_scaffolds
COc1ccc(Cl)c(-c2c[nH]c(=O)[nH]c2=O)c1,test_scaffolds
COc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1Cl,test_scaffolds
COc1cc(Cl)ccc1-c1c[nH]c(=O)[nH]c1=O,test_scaffolds
COc1ccc(Cl)cc1-c1c[nH]c(=O)[nH]c1=O,test_scaffolds
O=c1[nH]cc(-c2cccc(Cl)c2Cl)c(=O)[nH]1,test_scaffolds
O=c1[nH]cc(-c2ccc(Cl)cc2Cl)c(=O)[nH]1,test_scaffolds
O=c1[nH]cc(-c2cc(Cl)ccc2Cl)c(=O)[nH]1,test_scaffolds
O=c1[nH]cc(-c2ccc(Cl)c(Cl)c2)c(=O)[nH]1,test_scaffolds
O=c1[nH]cc(-c2cc(Cl)cc(Cl)c2)c(=O)[nH]1,test_scaffolds
CN(C)C(=O)c1cccc(-c2c[nH]c(=O)[nH]c2=O)c1,test_scaffolds
CN(C)C(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1,test_scaffolds
CCNC(=O)c1cccc(-c2c[nH]c(=O)[nH]c2=O)c1,test_scaffolds
CCOC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1,test_scaffolds
COC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)c(F)c1,test_scaffolds
COC(=O)c1ccc(F)c(-c2c[nH]c(=O)[nH]c2=O)c1,test_scaffolds
COC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1F,test_scaffolds
COC(=O)c1cc(F)cc(-c2c[nH]c(=O)[nH]c2=O)c1,test_scaffolds
COC(=O)c1cc(-c2c[nH]c(=O)[nH]c2=O)ccc1F,test_scaffolds
NC(=O)c1cc(-c2c[nH]c(=O)[nH]c2=O)ccc1Cl,test_scaffolds
CS(=O)(=O)c1cccc(-c2c[nH]c(=O)[nH]c2=O)c1,test_scaffolds
CS(=O)(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1,test_scaffolds
CCOc1ccc(-c2c[nH]c(=O)[nH]c2=O)c(Cl)c1,test_scaffolds
O=c1[nH]cc(-c2cccc(OC(F)(F)F)c2)c(=O)[nH]1,test_scaffolds
O=c1[nH]cc(-c2ccc(OC(F)(F)F)cc2)c(=O)[nH]1,test_scaffolds
O=c1[nH]cc(-c2cccc(C(F)(F)F)c2F)c(=O)[nH]1,test_scaffolds
O=c1[nH]cc(-c2ccc(F)c(C(F)(F)F)c2)c(=O)[nH]1,test_scaffolds
CCNC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1F,test_scaffolds
CCOC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1F,test_scaffolds
COC(=O)c1ccc(Cl)c(-c2c[nH]c(=O)[nH]c2=O)c1,test_scaffolds
COC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1Cl,test_scaffolds
COC(=O)c1cc(-c2c[nH]c(=O)[nH]c2=O)ccc1Cl,test_scaffolds
COc1ccc(C(F)(F)F)cc1-c1c[nH]c(=O)[nH]c1=O,test_scaffolds
COc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1C(F)(F)F,test_scaffolds
O=c1ncc(-c2ccc(OCc3ccccc3)cc2)c[nH]1,test_scaffolds
CN(C)S(=O)(=O)c1ccccc1-c1c[nH]c(=O)[nH]c1=O,test_scaffolds
CN(C)S(=O)(=O)c1cccc(-c2c[nH]c(=O)[nH]c2=O)c1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1,test_scaffolds
CC(C)(C)OC(=O)Nc1cccc(-c2c[nH]c(=O)[nH]c2=O)c1,test_scaffolds
CC(C)(C)OC(=O)Nc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1,test_scaffolds
CC(C)(C)NS(=O)(=O)c1cccc(-c2c[nH]c(=O)[nH]c2=O)c1,test_scaffolds
CC(C)(C)NS(=O)(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1,test_scaffolds
Cc1cc(C)cc(OCC(O)CN2CCOC(C(N)=O)C2)c1,test_scaffolds
NC(=O)C1CN(C(=O)Nc2ccc(-c3ccccc3)cc2)CCO1,test_scaffolds
O=C(c1ccc(-c2cc(=O)cc[nH]2)cc1)N1CCCCC1,test_scaffolds
O=c1cc[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)c1,test_scaffolds
CCCOC1CCCN(C(=O)Nc2ccc3c(c2)OCCCO3)C1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCCc2ccccc2Cl)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCCc2ccccc2Cl)c1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)NCCc2ccccc2Cl)c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCCc2ccccc2Cl)ccc1F,test_scaffolds
Cc1nc2ccc(NC(=O)NCCNC(=O)OC(C)(C)C)cc2o1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NCCc2ccccc2Cl)c1,test_scaffolds
CNC(=O)c1cccc(NC(=O)NCCc2ccccc2Cl)c1C,test_scaffolds
Cn1nnnc1SC(C)(C)C(=O)Nc1nccs1,test_scaffolds
CCOc1ccc(CNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,test_scaffolds
CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,test_scaffolds
CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccccc1,test_scaffolds
COc1ccc(C(C)NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1,test_scaffolds
Cc1cccc(N(C(C)C(=O)NCC2CCCO2)S(C)(=O)=O)c1,test_scaffolds
CCc1nnc2c(Oc3cccc(N)c3)nc3ccccc3n12,test_scaffolds
O=C(NCCNc1cc(-n2cccn2)ncn1)Nc1cccc(F)c1,test_scaffolds
CN(c1cccc(C(=O)N2CCCc3ccccc32)c1)S(C)(=O)=O,test_scaffolds
O=C(NCCNc1cc(-n2cccn2)ncn1)Nc1ccccc1,test_scaffolds
Cc1cccc(NC(=O)NCCNc2cc(-n3cccn3)ncn2)c1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NC2CC3CCC2C3)c1,test_scaffolds
CSc1nsc(SC(C)(C)C(=O)Nc2nccs2)n1,test_scaffolds
CCS(=O)(=O)N1CCCC(C(=O)NCc2ccccc2C)C1,test_scaffolds
COc1ccc(F)cc1S(=O)(=O)N1CC(=O)Nc2ccccc21,test_scaffolds
Cc1ccc(CC(=O)NCCCN2CCOCC2)cc1C,test_scaffolds
Cc1ccc(C(C)NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1C,test_scaffolds
CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccccc1C,test_scaffolds
Cc1nnc2c(Oc3cccc(N)c3)nc3ccccc3n12,test_scaffolds
c1ccc(CSc2nc3nccc(-c4ccncc4)n3n2)cc1,test_scaffolds
NC(=O)c1ccccc1NC(=O)CN1C(=O)c2cccc3cccc1c23,test_scaffolds
CCS(=O)(=O)N1CCCC(C(=O)NC(C)c2ccc(C)cc2)C1,test_scaffolds
Cc1ccc(CC(=O)NCCN2CCOCC2)cc1C,test_scaffolds
Cc1cc(N2CCN(C(=O)C(C)(C)C)CC2)nc(N2CCOCC2)n1,test_scaffolds
COc1ccc(F)cc1S(=O)(=O)NCCSc1ccccc1,test_scaffolds
CCC(NC(=O)C1CCCN(S(=O)(=O)CC)C1)c1ccccc1,test_scaffolds
CC(C)Oc1ccccc1C(=O)NCCCN1CCOCC1,test_scaffolds
Cc1nc2ncc(-c3ccnc(-c4ccccc4)n3)c(C)n2n1,test_scaffolds
O=C(NCCNc1cc(-n2cccn2)ncn1)Nc1ccc(F)cc1,test_scaffolds
Cc1ccc(NC(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,test_scaffolds
O=C(CSc1ccccc1)NCc1nc(-c2cccs2)no1,test_scaffolds
CCSc1nc2nccc(-c3ccncc3)n2n1,test_scaffolds
CCn1cc(C(=O)N(C)Cc2snnc2C)c(C)n1,test_scaffolds
CC(C)Cc1n[nH]c(C2CC(=O)N(CC(C)C)C2)n1,test_scaffolds
Cc1ccc(C(N)=O)cc1-n1ccc(-c2cccnc2)n1,test_scaffolds
COc1c(C)cnc(CNC(=O)Nc2ccc3nc(C)oc3c2)c1C,test_scaffolds
CCOc1ccc(-c2c[nH]c(-c3cnn(C)c3C3CC3)n2)cc1,test_scaffolds
OC(CNc1ncc2c(n1)CCN2c1ccccc1)c1cccnc1,test_scaffolds
CCCn1ncc(C(=O)N2CCC(c3sccc3C)C(O)C2)c1C,test_scaffolds
Cc1cccc(C(=O)Nc2ccc3c(c2)NC(=O)CC3c2ccoc2)c1,test_scaffolds
CCc1ccc(-c2c(-c3ccccc3)ncn2CCc2c[nH]cn2)nc1,test_scaffolds
Cc1cc(C)n(C(C)CNC(=O)c2cccc(C#CC(C)(C)O)c2)n1,test_scaffolds
CCNc1ncc(CN2CCc3nc(C)n(C)c(=O)c3CC2)cn1,test_scaffolds
Cc1nc(CC(=O)NCCc2nccc(-c3ccccc3)n2)cs1,test_scaffolds
CCCc1cnc(C)nc1NCC1CCN(C(=O)C2CC2)CC1,test_scaffolds
CC(C)c1cc(C(=O)N(Cc2ccc3c(c2)OCO3)C2CC2)n(C)n1,test_scaffolds
CCc1nnc(CN(CC)C(=O)c2csc(-c3cccs3)n2)o1,test_scaffolds
O=C1NCC(=O)N2CCN(Cc3coc4ccccc4c3=O)CC12,test_scaffolds
CCC1C=CCN1C(=O)c1ccc(-c2ccn[nH]2)cc1,test_scaffolds
O=C(CNCc1ccccc1Cn1cccn1)Nc1cnccn1,test_scaffolds
Cc1nc2c(c(=O)n1C)CCN(Cc1cc(C#CCO)cs1)CC2,test_scaffolds
CCSc1nnc(NC(=O)CN(C)C(C)c2nccs2)s1,test_scaffolds
CC(=O)Nc1ccc(-n2ncc3cccnc32)cc1,test_scaffolds
O=C1CC(c2ccc(CO)o2)c2c(nc3ccccn23)CN1,test_scaffolds
Cc1cc(NC2c3ccccc3CC2O)nc(-c2cccnc2)n1,test_scaffolds
Cc1nc(CCNS(C)(=O)=O)n(-c2cccc3ccccc23)n1,test_scaffolds
C=CCc1cc(C2CC(=O)Nc3onc(C)c32)cc(OC)c1OCC,test_scaffolds
CCNc1ccnc(N2CCN(c3cc(=O)[nH]c(N)n3)CC2)n1,test_scaffolds
CNC(=O)c1ccc(OC)c(-n2ncc3cccnc32)c1,test_scaffolds
Cc1ccsc1C1CCN(C(=O)CCCn2cncn2)CC1O,test_scaffolds
CCn1cnnc1CN(C)C(=O)c1csc(Cc2ccccc2)n1,test_scaffolds
CCc1cnc(C)nc1N1CCC2(CC1)NC(N)=NC2=O,test_scaffolds
CC(=O)N1CCCCC1C1=CCCN(CCn2cccc2)C1,test_scaffolds
Cc1cc(C)cc(CCC(=O)N(C)CCc2ccccn2)c1,test_scaffolds
Cc1cc2oc(=O)cc(C)c2cc1NC(=O)c1occc1C,test_scaffolds
CN(CCc1noc(C2CC2)n1)C(=O)c1ccc2cccc(F)c2n1,test_scaffolds
Cc1ccsc1C1CCN(C(=O)c2nnc3n2CCCC3)CC1O,test_scaffolds
Cn1c(=O)oc2ccc(C(=O)N3CCN4CCNC(=O)C4C3)cc21,test_scaffolds
CCCc1nnc(NC(=O)CNCc2nnc3n2CCCCC3)s1,test_scaffolds
OCc1ccccc1-n1ccc(-c2cccnc2)n1,test_scaffolds
COCc1noc(CCn2cnc3sc4c(c3c2=O)CCNC4)n1,test_scaffolds
CCn1ncc2c1NC(=O)CC2c1cnc(NCc2ccccc2)nc1,test_scaffolds
CCc1nc(C)c(C(=O)NCCC2=CCCCC2)o1,test_scaffolds
Cc1cc(C)nc(NC(CO)Cc2ccc(Cl)cc2)n1,test_scaffolds
Cc1cccc(-n2c(CCCO)nc3ccccc32)c1,test_scaffolds
Cc1nc(C2CCN(c3ncccn3)CC2)n(-c2ccc(F)cc2)n1,test_scaffolds
CCc1ccc(C2CC(=O)Nc3cc4c(cc32)OCC(=O)N4C)o1,test_scaffolds
CNC(=O)CC1C(=O)NCCN1CC(C)=Cc1ccccc1,test_scaffolds
CC(=O)c1c(C)nn(-c2ccc(C(=O)NCc3ccccc3)o2)c1C,test_scaffolds
OCCOc1ccc(-n2c(CO)nc3ccccc32)cc1,test_scaffolds
Cc1nc(CC(=O)NCC2OCCc3ccccc32)cs1,test_scaffolds
COCc1nc(C)c(CNC(=O)c2oc3ccc(C)cc3c2C)s1,test_scaffolds
CN(C)S(=O)(=O)CCn1cnc2sc3c(c2c1=O)CCNC3,test_scaffolds
CCCCNc1ncc(F)c(N2CCOCC2)n1,test_scaffolds
Cc1cc(C)n(C(C)CNC(=O)c2c(C)cc(C)n(C)c2=O)n1,test_scaffolds
CCC1CC(NC(C)=O)CC(c2cc(F)ccc2-n2cccn2)O1,test_scaffolds
COCC1(C(=O)N2CCNC(=O)C2Cc2ccccc2)CCC1,test_scaffolds
Cc1nc(-c2cc(C(C)C)on2)n(-c2ccc3c(c2)OCO3)n1,test_scaffolds
COc1cc(-n2ncc3cccnc32)cc(OC)c1OC,test_scaffolds
Cc1nc(-c2cccnc2N2CCOCC2)n(-c2ccc(F)cc2)n1,test_scaffolds
COc1cc(NCCC(=O)Nc2ccccc2OC)ncn1,test_scaffolds
Cc1cc(N2CCC(O)(c3ccccn3)CC2)nc(-c2ccccc2)n1,test_scaffolds
Cc1cc(C)n(C2CCN(c3ncc(F)c(N4CCOCC4)n3)C2)n1,test_scaffolds
O=C(c1cnco1)N1CCC(c2ccc3ccccc3c2)C(O)C1,test_scaffolds
c1ccc(-c2nc(-c3nc(C4CC4)n[nH]3)c[nH]2)cc1,test_scaffolds
CN(Cc1ccncc1)Cc1nc(CCc2ccccc2)n[nH]1,test_scaffolds
Cc1nc(-c2cnccn2)n(-c2ccc(C(F)(F)F)cc2)n1,test_scaffolds
O=c1[nH]nc(-c2ccncc2)n1CCc1ccccc1F,test_scaffolds
CCCn1cc(C(=O)NC(c2cc(C)ccn2)C2CC2)c(C)n1,test_scaffolds
CCC#CCN1CC=C(CNC(=O)c2cccc(OC)c2)CC1,test_scaffolds
Cc1cc(C(=O)NCC2(c3ccc(F)cc3)CCOC2)nc(C)n1,test_scaffolds
COc1cc(N2CCC(n3nc(C)cc3C)C2)ncn1,test_scaffolds
Cc1ccc(C)c(NC(=O)CCNC(=O)c2cc(C(C)C)nn2C)c1,test_scaffolds
CCc1cc(NCCc2nc(C)cc(=O)[nH]2)nc(N2CCOCC2)n1,test_scaffolds
O=c1[nH]nc(Cn2cccn2)n1-c1ccc2c(c1)OCO2,test_scaffolds
COc1ccccc1-n1nc(CC(C)C)nc1-c1cnccn1,test_scaffolds
Cc1ccccc1SCC(=O)N1C2CCC1CC(=O)NC2,test_scaffolds
CN(Cc1ccc(C2CC(=O)Nc3n[nH]cc32)o1)S(C)(=O)=O,test_scaffolds
Cc1nc(-c2cnccn2)n(-c2ccc(Cl)cc2C)n1,test_scaffolds
COC(=O)C1CC(NC(=O)CSc2nc(C)n[nH]2)CN1C,test_scaffolds
Cc1nnc(SCCNC(=O)CC2CCc3ccccc32)s1,test_scaffolds
c1ccc(C2=NCN(CCc3ccccn3)C2c2ncc[nH]2)cc1,test_scaffolds
CC(=O)NCCn1cnc(-c2ccccc2)c1-c1cc(C)c(C)o1,test_scaffolds
COCC(=O)N1CCC(C(=O)NC2CC3CC(C2C)C3(C)C)CC1,test_scaffolds
Cc1cnccc1-n1nc(C(C)C)nc1COc1cccnc1,test_scaffolds
Cc1nc(C(C)O)n(-c2cccc3ccccc23)n1,test_scaffolds
CNC(=O)c1n[nH]c2c1C(c1cccc(C(=O)OC)n1)CC(=O)N2,test_scaffolds
Cc1ccc(OCC(N)=O)c(-n2ccc(-c3cccnc3)n2)c1,test_scaffolds
OCCCn1cnc(-c2ccccc2)c1-c1ccnc2ccccc12,test_scaffolds
O=C1CC(c2cnn3cccnc23)c2cc3c(cc2N1)OCO3,test_scaffolds
Cc1cc(-n2nc(C3CC3)nc2-c2ccccc2-n2cncn2)ccn1,test_scaffolds
Cc1cccnc1-n1nc(C2CC2)nc1C(C)n1cnc2ccccc21,test_scaffolds
CCc1c(C)nn(CCNC(=O)c2cc(C(C)C)nn2C)c1C,test_scaffolds
CC(=O)c1ccc(-c2nc(C3CC3)nn2-c2ccnc(C)c2)s1,test_scaffolds
CCc1cc(-n2c(CCCO)nc3ccccc32)ccc1NC(C)=O,test_scaffolds
CC(C)NC(=O)c1ccc(-n2cc(CCO)cn2)o1,test_scaffolds
Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)N(CCO)C1CC1,test_scaffolds
Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
Cc1nn(-c2cnc(N)cn2)c(C)c1Cc1ccccc1,test_scaffolds
COc1ccc(CN(C)c2nc(C)cc(C)n2)cc1,test_scaffolds
CCNC(=O)c1cccc(-n2ccc(-c3cccnc3)n2)c1,test_scaffolds
COC(=O)CCC(=O)N1CCN2CCNC(=O)C2C1,test_scaffolds
Cc1nc(CC(=O)N2CCC3(CC2)CNC(=O)O3)cs1,test_scaffolds
CCC(=O)NCc1cccc(-n2c(CO)nc3ccccc32)c1,test_scaffolds
c1ccc2c(c1)ncn2-c1ccc(-n2cnnc2)cc1,test_scaffolds
CN(Cc1cc(C(C)(C)C)n[nH]1)c1cc(N2CCOCC2)nc(N)n1,test_scaffolds
O=c1oc2ccccc2n1Cc1nc(C2CC2)n[nH]1,test_scaffolds
Cc1ccsc1CNc1cccc(C(=O)N2CC=CC2)c1,test_scaffolds
Cc1cc(S(=O)(=O)NCc2nc(C3CC3)n[nH]2)ccc1F,test_scaffolds
Cc1cc(COc2ccccc2)oc1C(=O)NC(C)c1nccs1,test_scaffolds
C=CCn1cc(C2CC(=O)Nc3[nH]nc(-c4cccnc4)c32)cn1,test_scaffolds
C=CCS(=O)(=O)N1CCN2CCNC(=O)C2C1,test_scaffolds
Cc1cc(C(F)(F)F)nc(CCNC(=O)Cc2csc(C)n2)n1,test_scaffolds
Nc1nc(NCCO)cc(-c2ccc3c(c2)OCCO3)n1,test_scaffolds
CCc1nc(C)c(C(=O)NCc2cc(-c3cccnc3)no2)s1,test_scaffolds
CN(CC1(CO)CCCC1)c1nccc(N2CCCC(O)C2)n1,test_scaffolds
CCc1ccc2nc(C)cc(C(=O)NCCS(=O)(=O)NC)c2c1,test_scaffolds
Cc1cc(NCC2CCOCC2)nc(-c2ccccc2)n1,test_scaffolds
Cc1cc2cc(C(=O)NCCNc3cccnc3)ccc2o1,test_scaffolds
CCCn1ncc(C(=O)NCC2OCCc3ccccc32)c1C,test_scaffolds
Cc1ccc(-n2cc(C3=CCN(CCn4cccn4)CC3)cn2)c(C)c1,test_scaffolds
COc1ccc2c(c1)C(c1nc(CCc3ccccc3)n[nH]1)CC(=O)N2,test_scaffolds
CCc1cc(NCc2[nH]cc(C)c(=O)c2C)nc(N2CCOCC2)n1,test_scaffolds
COc1cc(NC(C)c2nc3c(s2)CCCC3)ncn1,test_scaffolds
COCC1(C(=O)N(C)CCc2scnc2C)CCC1,test_scaffolds
Cc1cnccc1-n1nc(C(C)C)nc1-c1ccc2c(c1)nnn2C,test_scaffolds
CCn1cncc1CNC(=O)c1sc(C)nc1-c1ccccc1,test_scaffolds
COc1ccccc1-n1cc(C(=O)N(C)Cc2csc(C)n2)cn1,test_scaffolds
O=c1[nH]nc(-c2ccc(O)cc2)n1CC1CCCCC1,test_scaffolds
CCNC(=O)Cc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
COc1cc(-n2cnc3ccccc32)ccc1NC(C)=O,test_scaffolds
Cc1cc(C)nc(N(C)CC2CC(=O)N(C3CCCC3)C2)n1,test_scaffolds
CCN(C(=O)c1sc(C)nc1-c1ccccc1)C1COCC1O,test_scaffolds
Cc1nnc(-c2cccc(-n3c(CO)nc4ccccc43)c2)s1,test_scaffolds
Cc1cccc(-n2nc(C)nc2COc2cccnc2)c1,test_scaffolds
CCN(Cc1noc(C)n1)C(=O)c1oc2cc(OC)ccc2c1C,test_scaffolds
Cc1cc(C)n(C)c(=O)c1C(=O)NCCc1cnc2ccccn12,test_scaffolds
Cc1cc(-n2nc(C)nc2-c2ccc3c(c2)nnn3C)ccn1,test_scaffolds
OC(c1nc(CCc2ccccc2)n[nH]1)C1CCCCC1,test_scaffolds
CC1=NC(CNC(=O)C(C)(C)NC(=O)c2cccs2)=NC(=O)C1,test_scaffolds
Cc1ccc(C(N)=O)cc1-n1ncc2cccnc21,test_scaffolds
O=C1NCCN2CCN(C(=O)c3cccnc3N3CCOCC3)CC12,test_scaffolds
CC(C(=O)Nc1nccs1)N(CC#Cc1ccccc1)C1CC1,test_scaffolds
CN1CCN2CCN(S(=O)(=O)N3CCCC3)CC2C1=O,test_scaffolds
Cc1sc2ncnc(N3CC(O)C(OC(C)C)C3)c2c1C,test_scaffolds
CCCn1nccc1C(=O)N1CCC(O)CC1C(=O)OC,test_scaffolds
CNC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)C1,test_scaffolds
COc1ccc(-n2c(-c3sccc3C)n[nH]c2=O)cc1OC,test_scaffolds
Cc1cc(C(F)(F)F)n(CC(C)CN2Cc3ncccc3C2=O)n1,test_scaffolds
CC(Cc1nc(C2CC2)nn1-c1ccc(Cl)cc1)N1CCOCC1,test_scaffolds
Cc1csc(CN(C)CCOc2ccccc2)n1,test_scaffolds
Cc1cc2c(cc1O)NC(=O)CC2c1ccccc1Cn1cccn1,test_scaffolds
CCc1cc(-n2c(CO)nc3ccccc32)ccc1NC(C)=O,test_scaffolds
O=C1CC2(CCN(C(=O)Cc3nc(-c4ccccc4)n[nH]3)CC2)CN1,test_scaffolds
c1ccc(-c2nc[nH]c2-c2cccc(-n3cccn3)c2)cc1,test_scaffolds
CC1(C)CNC(=O)c2nc(-c3nnc(-c4ccccc4)o3)[nH]c2C1,test_scaffolds
Cc1nc(-c2c(-c3ccccc3)ncn2C(C)Cc2cnccn2)c[nH]1,test_scaffolds
COC(=O)C1CC(O)CN1C(=O)CCNC(=O)c1ccc(F)cc1,test_scaffolds
COc1cccc(C2CCN2C(=O)c2cnnn2-c2ccccc2)c1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(C#CC(C)(C)O)c2)c(C)o1,test_scaffolds
CCOc1ccc(-n2c(CO)nc3ccccc32)cc1C(N)=O,test_scaffolds
CN1CCN2CCN(C(=O)CCc3cccc(Cl)c3)CC2C1=O,test_scaffolds
CS(=O)(=O)c1ccc(CN2CCN3CCNC(=O)C3C2)cc1,test_scaffolds
c1coc(-c2noc(CNCc3cccnc3-n3cncn3)n2)c1,test_scaffolds
Cc1nc(CCNC(=O)C(C)n2cnc3ccccc32)sc1C,test_scaffolds
c1ccc(-n2nc(C3CC3)nc2-c2cnn3ccccc23)nc1,test_scaffolds
O=C1NCCN2CCN(C(=O)C3(Nc4ccccc4)CCCC3)CC12,test_scaffolds
CCN(CC)c1cc(N2C3CCC2CC(O)C3)nc(N)n1,test_scaffolds
O=C1c2cccnc2CN1Cc1cc(-c2ccccc2)n[nH]1,test_scaffolds
CNc1nc(-c2cccnc2OC)nc2c1CCC2,test_scaffolds
CCn1cnnc1CCNc1nccc(N2CCCC(O)C2)n1,test_scaffolds
O=C(CCn1cncn1)N1CCC(c2ccc(F)cc2)C(O)C1,test_scaffolds
Cc1cc(NCC(C)n2cncn2)nc(-c2ccccc2)n1,test_scaffolds
O=C1NCC(=O)N2CCN(CC(c3ccccc3)c3ccccc3)CC12,test_scaffolds
CCC1CC(NC(C)=O)CC(c2cc(C)cc(C)c2-n2cccn2)O1,test_scaffolds
N#Cc1nccnc1N1CCN(Cc2ccccc2OC(F)F)CC1,test_scaffolds
Cc1cc2oc(=O)cc(CNCCc3ccccn3)c2cc1C,test_scaffolds
Cc1cc(NCCc2ccncc2)nc(-c2ccccc2)n1,test_scaffolds
CCOc1ccccc1NC(=O)N1CCN2C(=O)CN(C)C(=O)C2C1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2c(C)nc3sccn23)c(=O)n1,test_scaffolds
CC(=O)N(C)Cc1cc(C2=CCN(CCn3cccc3)CC2)no1,test_scaffolds
CN(Cc1ccc(C#N)cc1)Cc1cccc2cnccc12,test_scaffolds
CC(CCc1ccco1)NC(=O)c1cnc(-c2cccnc2)nc1,test_scaffolds
COC(=O)COc1ccccc1CN1CCN2CCNC(=O)C2C1,test_scaffolds
COc1cc(N2CCCC(OCc3ccccn3)C2)ncn1,test_scaffolds
COC(=O)C1CC(O)CCN1S(=O)(=O)Cc1ccccc1Cl,test_scaffolds
O=C(c1ccc(-n2cnnc2)cc1)N1CCc2ccccc2C1,test_scaffolds
OC1CCN(c2ccnc(NCC3=CC=CC4N=CC=C34)n2)CC1,test_scaffolds
CCc1noc(C(C)NC(=O)c2cc(CC(C)C)on2)n1,test_scaffolds
Cc1nnsc1CNC(=O)CC1CCc2ccccc21,test_scaffolds
C#CCN(Cc1ccc(F)cc1)C(=O)C1CCCN(C(=O)N(C)C)C1,test_scaffolds
CCOc1ccnc(NCC(O)c2ccccc2)n1,test_scaffolds
COc1c(C)cnc(CNC(=O)N2CCCC2c2cccn2C)c1C,test_scaffolds
O=C(c1ccc2c(c1)OCCO2)N1CCN(c2cnccn2)CC1,test_scaffolds
CNC(=O)c1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1,test_scaffolds
COc1ccc(C(O)CNC(=O)NCc2nnc3n2CCC3)cc1,test_scaffolds
O=S(=O)(NCCCn1ccnc1)c1ccc(F)cc1Cl,test_scaffolds
CNC(=O)C1CCN(S(=O)(=O)c2ccc(C)c3ncccc23)CC1,test_scaffolds
COc1ccccc1-n1cc(C(=O)N2C3CCC2CC(=O)NC3)cn1,test_scaffolds
O=C1NCCCc2[nH]c(-c3cc(-c4ccccc4Cl)no3)nc21,test_scaffolds
O=C(NCc1ccccc1)c1ccc(-n2c(CO)nc3ccccc32)o1,test_scaffolds
CCc1noc(CN(CC)C(=O)Cc2cnc3c(C)cccn23)n1,test_scaffolds
CN(CCC1CCCCO1)c1ncnc2[nH]ccc12,test_scaffolds
CCCn1cnnc1CNCc1nc(-c2ccco2)no1,test_scaffolds
Cc1cccc(-n2nc(C)nc2-c2ccc3c(c2)ncn3CCO)c1,test_scaffolds
COc1nccc(-c2ccc(C(C)N3CCOCC3)cc2)c1C#N,test_scaffolds
Cc1c(CN(C)Cc2ccc(-n3cncn3)cc2)cnn1C,test_scaffolds
CC(C)c1nc(C2CCC(O)CC2)n(-c2cccc3cccnc23)n1,test_scaffolds
COC(=O)C1CC(NC(=O)c2cc3c(s2)CCCCC3)CN1C,test_scaffolds
COC(=O)c1cc2n(n1)CCCN(C(=O)c1cc(C(C)C)on1)C2,test_scaffolds
c1ccc(-c2ncn(CCc3ccccn3)c2-c2ccco2)cc1,test_scaffolds
CCc1cc(CN(C)c2ncc(F)c(N3CCOCC3)n2)on1,test_scaffolds
COc1ccccc1C1CNC(=O)c2nc(-c3cnc(C)cn3)[nH]c2C1,test_scaffolds
Cc1nc2ncccc2cc1C(=O)N1CCN2CCNC(=O)C2C1,test_scaffolds
CCNC(=O)c1cccc(-n2c(CO)nc3ccccc32)c1,test_scaffolds
COc1cc2c(cc1-c1c(-c3ccccc3)ncn1CC(N)=O)CCC2,test_scaffolds
CCc1cnc(C)nc1NCCNc1nc(C)cc(=O)[nH]1,test_scaffolds
CCCN1CC(c2nc(CCc3ccccc3)n[nH]2)CCC1=O,test_scaffolds
Cc1cc(C)n(-c2cccc(-c3nc(C)n[nH]3)c2)n1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1-c1ccc(S(C)(=O)=O)cc1,test_scaffolds
N#Cc1ccccc1CN1CCN2CCNC(=O)C2C1,test_scaffolds
CCNc1ccnc(N2CCN(c3ccccc3O)CC2)n1,test_scaffolds
Cc1ncc(C(=O)NCCCn2ccc3ccccc32)c(C)n1,test_scaffolds
CC(C)OC1CN(C(=O)CCNC(=O)c2ccc(F)cc2)CC1O,test_scaffolds
Cc1cc(-n2nc(C3CC3)nc2-c2ccno2)ccn1,test_scaffolds
O=C1c2cccnc2CN1CCCCc1ccccn1,test_scaffolds
N#Cc1ccc(C(=O)N2CCCC3(C=Cc4ccccc4O3)CC2)cn1,test_scaffolds
Cc1ncsc1CCC(=O)N(C)Cc1cc(C(C)C)no1,test_scaffolds
O=C1NCCN2CCN(Cc3ccc(Cl)c(Cl)c3)CC12,test_scaffolds
COc1cc(-n2c(CO)nc3ccccc32)ccc1NC(C)=O,test_scaffolds
CCc1ncc(C(=O)NCCc2nccc(-c3ccccc3)n2)cn1,test_scaffolds
CCCc1cnc(C)nc1NCCN1CCOC1=O,test_scaffolds
CNS(=O)(=O)c1ccc(CN2CCN3CCNC(=O)C3C2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(-n2nc(C3CC3)nc2C2CCCCO2)cc1,test_scaffolds
CC(=O)Nc1ccc(CN2CCN(c3nccnc3C#N)CC2)cc1,test_scaffolds
COCCN(Cc1ccsc1)C(=O)c1ccc2cccc(F)c2n1,test_scaffolds
Cc1cc(C)c2ccc(-c3nc(C4CC4)n[nH]3)nc2c1O,test_scaffolds
c1ccc(-c2nc[nH]c2-c2ccc(C3CCCCO3)o2)cc1,test_scaffolds
Cc1nc2c(c(=O)n1C)CCN(C(=O)C(C)Cn1cncn1)CC2,test_scaffolds
CCNC(=O)Cc1ccc(-n2ccc(-c3cccnc3)n2)cc1,test_scaffolds
Cc1nc(N2CCCC2)nc(-c2cccc(O)c2)c1C,test_scaffolds
CC(=O)Nc1ccc(-n2c(CCO)nc3c(C)cccc32)cc1,test_scaffolds
O=C1c2cccnc2CN1CCCn1nccc1C1CC1,test_scaffolds
CCc1cc(-c2ccc(C(=O)N(C)C)cc2)nc(N2CCCC2)n1,test_scaffolds
COCC1(C(=O)N(C)Cc2ccc(OC)c3ncccc23)CCC1,test_scaffolds
NC(=O)c1ccc(-n2c(CO)nc3ccccc32)cc1,test_scaffolds
O=C1CC2CCC(CN1)N2C(=O)Cc1ccsc1,test_scaffolds
COc1ccc(C2CC(=O)Nc3c2c(C)nn3-c2ccc(C)cc2)cn1,test_scaffolds
COC(=O)C1CC(NC(=O)COc2ccc3c(c2)OCO3)CN1C,test_scaffolds
Cc1cc(C2CC(=O)NCc3nc4ccccn4c32)oc1C,test_scaffolds
C=CCN(C)C(=O)c1cc(C)nc2ccc(C)cc12,test_scaffolds
Cc1nnc(-c2cccc(-n3cnc4ccccc43)c2)o1,test_scaffolds
CN(Cc1nnc2n1CCC2)C(=O)C1CCCCC1,test_scaffolds
CCCc1cnc(C)nc1NC1CCN(c2cc(=O)[nH]c(N)n2)CC1,test_scaffolds
COc1ccccc1CNC(=O)CNCc1cc(F)ccc1F,test_scaffolds
Clc1ccc(-n2nc(C3CC3)nc2Cc2ccccn2)cc1,test_scaffolds
O=C1CC(c2n[nH]c(=O)n2C2CCCCC2)CN1Cc1ccccc1,test_scaffolds
CCN(Cc1noc(C)n1)C(=O)c1cccc(-c2ccccc2F)c1,test_scaffolds
CC(c1ccon1)N(C)C(=O)c1cnn(Cc2ccccc2)c1,test_scaffolds
CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)c1cnnn1-c1ccccc1,test_scaffolds
CCOc1ccnc(N2CCN(Cc3cccc(C)c3)C(=O)C2)n1,test_scaffolds
COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)C(O)C2)c(O)c1,test_scaffolds
CCOC(=O)C1(n2cnc3sc4c(c3c2=O)CCNC4)CCC1,test_scaffolds
Cc1cc(C)n(-c2cccc(C(=O)N(CCO)Cc3ccco3)c2)n1,test_scaffolds
CC(=O)NC1CCN(c2nc(N(C)C)nc3c2CCCC3)CC1,test_scaffolds
COc1cccc(CNc2cc(C)nc(N3CCOCC3)n2)c1,test_scaffolds
CCn1ncnc1C(C)N1Cc2ncccc2C1=O,test_scaffolds
COc1ccc(Cl)cc1-n1nc(C(C)C)nc1-c1cnccn1,test_scaffolds
CCc1cc(NCCc2nc(N)cc(=O)[nH]2)nc(N2CCOCC2)n1,test_scaffolds
COc1ccc2[nH]c(=O)c(C3CC(=O)Nc4[nH]ncc43)cc2c1,test_scaffolds
CC(CNc1nccc(N2CCC(O)CC2)n1)Oc1cccnc1,test_scaffolds
CCCN1CC(Nc2nccc(N3CCC(O)CC3)n2)CC1=O,test_scaffolds
CCNc1ncc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)cn1,test_scaffolds
Cc1nn(CC(=O)N2C3CCC2CC(=O)NC3)c(=O)c2ccccc12,test_scaffolds
Cc1cc(-n2nc(C(C)C)nc2CCc2ccco2)ccn1,test_scaffolds
Cc1cc(-c2c(-c3ccccc3)ncn2C(C)(CO)CO)oc1C,test_scaffolds
OCc1cc(-c2cccc(C(F)(F)F)c2)ccn1,test_scaffolds
CN(Cc1cnccn1)C(=O)c1cccc(C#CC(C)(C)O)c1,test_scaffolds
COc1cc(NC2CCN(c3cc(=O)[nH]c(N)n3)CC2)ncn1,test_scaffolds
CCn1nc(CNC(=O)CCc2scnc2C)c2ccccc21,test_scaffolds
CCCOc1ccc(-n2ncc3cccnc32)cc1CO,test_scaffolds
CCN(Cc1noc(C)n1)C(=O)c1cc2cc(C)ccc2o1,test_scaffolds
CCc1nc(C)c(C(=O)NC(C)c2nc3c(s2)CCCC3)o1,test_scaffolds
C=CCN1CC(C(=O)N2CCN(c3nc(C)cc(C)n3)CC2)CC1=O,test_scaffolds
Cc1cnn(CCCN2Cc3ncccc3C2=O)c1,test_scaffolds
COc1ncc(CN(C)C(C)c2ccccn2)cn1,test_scaffolds
CC(C)c1cc(C(=O)NCc2cnc3c(c2)CCC3)n(C)n1,test_scaffolds
Cc1nnc(N2CCN(CCc3ccccc3)CC2)s1,test_scaffolds
COc1cc2c(cc1-c1c(-c3ccccc3)ncn1CCCO)CCC2,test_scaffolds
Cc1ccccc1C(C(=O)NCCc1nc(N)cc(=O)[nH]1)N(C)C,test_scaffolds
CCc1ccc(-c2c(-c3ccccc3)ncn2CCCO)o1,test_scaffolds
CC(c1ccccn1)N(C)Cc1ccc(C#CC(C)(C)O)s1,test_scaffolds
COc1ccc(-n2c(CCCO)nc3ccccc32)cc1,test_scaffolds
Cc1nc(CCNc2nccc(N3CCCC(O)C3)n2)cc(=O)[nH]1,test_scaffolds
COC(=O)C1CC(NC(=O)Cc2ccc(OC)c(C)c2)CN1C,test_scaffolds
Cc1cccn2c(CNC(=O)CC3NC(=O)c4ccccc43)cnc12,test_scaffolds
Cn1ccn2ncc(C(=O)NCc3nncn3C3CCCCC3)c12,test_scaffolds
C=CCn1cc(C2CC(=O)Nc3cc(OCC(=C)C)ccc32)cn1,test_scaffolds
Cc1nc(N2CCCC2)nc(-c2ccc(S(C)(=O)=O)cc2)c1C,test_scaffolds
CC(C)CC1CN(c2cc(N(C)C)ncn2)CCO1,test_scaffolds
CCn1ncnc1C(NC(=O)c1oc2ccc(C)cc2c1C)C1CC1,test_scaffolds
CCNc1ccnc(NCCCN2CCCC2=O)n1,test_scaffolds
CCN(CC)c1nc(N)cc(N2CC(C)OC(C)C2)n1,test_scaffolds
Cn1cc(C(=O)NCc2csc(N3CCCC3)n2)ccc1=O,test_scaffolds
CCc1cc(NC(CO)c2ccccc2)nc(N2CCOCC2)n1,test_scaffolds
CCn1ncnc1C1CC(=O)Nc2n[nH]c(-c3ccccc3)c21,test_scaffolds
CN(CCNc1ncc(F)c(N2CCOCC2)n1)S(C)(=O)=O,test_scaffolds
COC(=O)C(Cc1ccc(O)cc1)Nc1nc(C)cc(C)n1,test_scaffolds
Cc1ccc(CNC(=O)NCC2CCCO2)n1C,test_scaffolds
CS(=O)(=O)NC1CCCN(C(=O)c2cc3ccccc3[nH]c2=O)C1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)n1)c1ncnc2[nH]ncc12,test_scaffolds
COc1ccnc(N2CCc3ccc(OC(F)F)cc3C2)n1,test_scaffolds
O=C(NCc1nnc2n1CCC2)N(CC1CCOC1)C1CC1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)NCCn3cccn3)s2)o1,test_scaffolds
CCc1ncc(C(=O)NCCNC(=O)Cc2ccc(F)cc2)s1,test_scaffolds
CCc1nc(C)c(C(=O)NCCNC(=O)Cc2ccc(F)cc2)s1,test_scaffolds
Cc1ncc(C(=O)NCCNC(=O)Cc2ccccc2)s1,test_scaffolds
Cc1ncc(C(=O)NCCNC(=O)Cc2ccc(F)cc2)s1,test_scaffolds
Cc1ncsc1C(=O)NCCNC(=O)Cc1cccc(F)c1,test_scaffolds
CC(C)(C)c1ncc(C(=O)NCCNC(=O)Cc2ccccc2)s1,test_scaffolds
O=C(NCCN1CCN(c2ccccc2)CC1)c1cc(C2CC2)[nH]n1,test_scaffolds
COc1ccc2c(c1)CN(c1nccc(OC)n1)CC2,test_scaffolds
CCc1nc(C)c(C(=O)NCCNC(=O)Cc2cccc(F)c2)s1,test_scaffolds
CCn1cncc1-c1c(-c2ccccc2)ncn1C(C)c1cnn(C)c1,test_scaffolds
Cc1nc(CC(=O)NCc2nc3cc(C(C)(C)C)ccc3o2)cs1,test_scaffolds
CCN(Cc1noc(C)n1)C(=O)c1c(C)n(C)c2ccc(OC)cc12,test_scaffolds
Cc1cc(C)n(CCNC(=O)C(C)n2cnc3ccccc32)c(=O)n1,test_scaffolds
CC1=NC(=O)C2CCN(Cc3cccc4c3OC(C)(C)C4)CCC2=N1,test_scaffolds
COCC1(C(=O)NCC2COc3ccccc3O2)CCC1,test_scaffolds
Fc1cnc(NCc2cn3c(n2)SCC3)nc1N1CCCC1,test_scaffolds
Cc1ncc(C(=O)NCCNC(=O)Cc2cccc(F)c2)s1,test_scaffolds
CCc1ccc(CNC(=O)Nc2c(C)n[nH]c2C)s1,test_scaffolds
CSc1cccc(CN2CCN3CCNC(=O)C3C2)c1,test_scaffolds
Cc1cc(C)n(CCCN(C)C(=O)c2cnn3ccn(C)c23)n1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)NC1CCCN(c2ncccn2)C1,test_scaffolds
CNC(=O)C(C)N(C)Cc1nc(-c2ccccc2)cs1,test_scaffolds
OC(CN1CCOCC1)c1ccc(-c2cccc3cccnc23)cc1,test_scaffolds
Cc1ccc(-c2ccc(C(=O)NCCSc3nncn3C)cc2)o1,test_scaffolds
Cc1cccc(C(C(=O)N(CCO)Cc2nccs2)N(C)C)c1,test_scaffolds
Cc1cccn2c(CNC(=O)C3CC(=O)N(CC(C)C)C3)cnc12,test_scaffolds
CCn1ncc(C(=O)NCc2nn(C)c3cccc(Cl)c23)c1C,test_scaffolds
Cc1cnc(CNCCC(=O)N2CCCc3ccccc32)cn1,test_scaffolds
CN1CCN2CCN(C(=O)c3ncoc3C3CC3)CC2C1=O,test_scaffolds
O=C1CC2(CCN(C(=O)c3cc(-c4ccccc4)on3)CC2)CN1,test_scaffolds
OCc1ccc(CN2CCCC(c3nc(-c4ccccc4)no3)C2)o1,test_scaffolds
Cc1ccc2c(c1)c(C(=O)N1CCn3c(C(N)=O)cnc3C1)nn2C,test_scaffolds
COc1ccc(OCCN2CCCCC2c2nccs2)cc1,test_scaffolds
CC(C)c1nnsc1CNC(=O)c1cccc(C#CC(C)(C)O)c1,test_scaffolds
COC(=O)c1cc2n(n1)CCN(C(=O)c1ccc(C)[nH]c1=O)C2,test_scaffolds
O=C(c1cccc(=O)[nH]1)N1CCC(c2ccc3c(c2)OCO3)C(O)C1,test_scaffolds
COC(C)(C)C(=O)N1CCN2CCNC(=O)C2C1,test_scaffolds
Cc1ccc(-c2cc(C(=O)NCCN3CCCS3(=O)=O)[nH]n2)cc1,test_scaffolds
CC(c1ccncc1)N(C)Cc1cccc2nonc12,test_scaffolds
CCCC(NC(=O)c1cnn(CC)c1C)c1nccn1C,test_scaffolds
Cc1ccncc1C(=O)N1CCCC2(C=Cc3ccccc3O2)CC1,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)NC1(C#N)CCCC1,test_scaffolds
COC(=O)CCCC(=O)N1CCN2CCNC(=O)C2C1,test_scaffolds
c1ccc(C(c2nc(C3CC3)n[nH]2)n2cnnn2)cc1,test_scaffolds
O=C1CC2CCC(CN1)N2c1nnnn1-c1ccccc1,test_scaffolds
CC(=O)NCc1ccc(-c2ccc(C)cc2-n2nc(C)cc2C)nc1,test_scaffolds
c1ccc(-c2ncn(CCCc3cccnc3)c2-c2cccnc2)cc1,test_scaffolds
NC(=O)Cn1cc(NC(=O)N2CCN(c3ccc(O)cc3)CC2)cn1,test_scaffolds
CCc1nc(C)c(C(=O)NCCc2csc(-c3ccncc3)n2)o1,test_scaffolds
CCCc1nc(C(C)(C)NC(=O)c2ccn(-c3ccccc3)n2)no1,test_scaffolds
CCNC(=O)c1cccc(-n2ncc3cccnc32)c1,test_scaffolds
Cc1nc(C)c(C(=O)NCCNC(=O)Cc2ccccc2)s1,test_scaffolds
Cc1ncc(C(=O)NCCNc2ncnc3sccc23)s1,test_scaffolds
Cc1cc2oc(=O)cc(CN(C)C(C)c3nccs3)c2cc1C,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)N(C)Cc1nncn1C(C)C,test_scaffolds
CCC1C=CCN1C(=O)c1ccc(-n2cnnc2)cc1,test_scaffolds
COCC1(C(=O)N(C)Cc2ncc(C)c(OC)c2C)CCC1,test_scaffolds
CCOC(=O)CC1COCCN1CC(=O)Nc1cc(C)ccc1F,test_scaffolds
CCCC(O)c1ccc(-n2c(CO)nc3ccccc32)cc1,test_scaffolds
COCc1nc(C)c(CNC(=O)c2scc3c2CCCC3)s1,test_scaffolds
CC(c1nccs1)N(C)C(=O)c1ccccc1N1CCOCC1,test_scaffolds
Cc1nnsc1CNC(=O)CC(c1ccccc1)c1ccco1,test_scaffolds
CC(Oc1ccc(-n2c(CO)nc3ccccc32)cc1)C(N)=O,test_scaffolds
COC(=O)c1cccc(C2CC(=O)Nc3c2c(C(C)(C)C)nn3C)n1,test_scaffolds
CC(C)CC1=NC(=O)C2(CCN(C(=O)N(C)c3ccccc3)CC2)N1,test_scaffolds
Cc1cnc2c(C(=O)NCc3snnc3C(C)C)cnn2c1,test_scaffolds
CCOc1ccc(NC(=O)N2CCn3nc(C(=O)OC)cc3C2)cc1,test_scaffolds
CCC(=O)NCc1cccc(-n2c(CCO)nc3c(C)cccc32)c1,test_scaffolds
CNc1ncc(CN(C)C(=O)c2cc(C(C)C)on2)cn1,test_scaffolds
Cc1cc(CN2CCN3CCNC(=O)C3C2)c(C)n1-c1cccnc1,test_scaffolds
CCC(c1cccnc1)N(C)Cc1ccc(C(F)(F)F)nc1,test_scaffolds
COCc1cc(CN(C)c2cc(OC)ncn2)n[nH]1,test_scaffolds
CC(=O)Nc1cccc(-n2c(CCCO)nc3ccccc32)c1,test_scaffolds
CCSc1nc(CC(=O)N2CCN3CCNC(=O)C3C2)cs1,test_scaffolds
Cc1ccc(C(C(=O)NCCc2cnccn2)N(C)C)cc1,test_scaffolds
COc1nc2c(cc1C(=O)N1CCn3cccc3C1C)CCC2,test_scaffolds
O=C(NCCNC(=O)C1CC1)c1cnc(-c2ccccc2)nc1,test_scaffolds
CN(CCCNC(=O)Nc1cnc2ccccc2c1)S(C)(=O)=O,test_scaffolds
CC1(C)CNC(=O)c2nc(CCN3CCCC3=O)[nH]c2C1,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)NCCNC(=O)Cc1ccccc1,test_scaffolds
c1cc(Cn2cccn2)cc(-c2nc(C3CC3)n[nH]2)c1,test_scaffolds
O=C(Cc1csc(Cc2ccccn2)n1)NCC1CCCO1,test_scaffolds
O=c1c2ccccc2nnn1Cc1nc(Cc2ccccc2)n[nH]1,test_scaffolds
COc1nc(C)cc(C)c1-c1nc2c([nH]1)CC(C)(C)CNC2=O,test_scaffolds
CCOc1ccnc(NC(C)Cc2cnccn2)n1,test_scaffolds
CCOc1ncccc1-c1nc2c([nH]1)CC(C)(C)CNC2=O,test_scaffolds
COC(=O)C1CC(NC(=O)c2cccc(-c3noc(C)n3)c2)CN1C,test_scaffolds
Cc1cc(C)c(C(N)=O)c(-c2cc3ccccc3o2)n1,test_scaffolds
Cc1cnccc1-n1nc(C2CC2)nc1CCn1nnc2ccccc21,test_scaffolds
CCCc1nc(CNc2ncc(F)c(N3CCOCC3)n2)cs1,test_scaffolds
CCc1cc(NCc2nnc3n2CCC3)nc(N2CCOCC2)n1,test_scaffolds
CNc1ncc(CN(C)C(=O)c2cnn3ccn(C)c23)cn1,test_scaffolds
NC(=O)COc1ccc(NC(=O)NCCc2ccccc2Cl)cc1,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)NCCc1ccccc1Cl,test_scaffolds
COc1ccccc1OC1CN(Cc2cnc(N)nc2)C1,test_scaffolds
COc1ncnc2ccc(-c3ccccc3CN3CCOCC3)cc12,test_scaffolds
Nc1cc(NCC2(O)CCCCC2)nc(N2CCCC2)n1,test_scaffolds
CCCC1COCCN1Cc1ccc2ccccc2n1,test_scaffolds
CN1CCN2CCN(C(=O)CCc3ccc(F)cc3F)CC2C1=O,test_scaffolds
NC(=O)c1cnc2n1CCN(C(=O)c1noc3c1CCCC3)C2,test_scaffolds
Cc1cc(COc2ccccc2)oc1C(=O)N1CC(n2cccn2)C1,test_scaffolds
CC(C)c1noc(CCNC(=O)C2(c3ccccc3F)CC2)n1,test_scaffolds
Cc1n[nH]c(-c2ccc(-c3noc(C4CC4)n3)cc2)n1,test_scaffolds
CC(C)(CNC(=O)c1cc(C2CC2)on1)N1CCOCC1,test_scaffolds
CC(C)C(CNC(=O)c1cc(C2CC2)on1)N1CCOCC1,test_scaffolds
CC(C)Oc1cc(NCc2cccnc2)nc(N)n1,test_scaffolds
CC(Cn1ccnc1)NS(=O)(=O)c1ccc2c(c1)CCCC2,test_scaffolds
CC(C)c1cccc(N(C)Cc2nc3c(cnn3C)c(=O)[nH]2)c1,test_scaffolds
Cn1ncc2c(=O)[nH]c(CN3CCc4ccc(Cl)cc43)nc21,test_scaffolds
CN(Cc1nnc2n1CCC2)C(=O)NCC1CCCO1,test_scaffolds
CCn1cnnc1CNC(=O)NCC1CCCO1,test_scaffolds
O=C(NCc1nnc2n1CCC2)NCC1CCCO1,test_scaffolds
CN(C)C(=O)N1CCN(Cc2nnc(-c3ccc(Cl)cc3)o2)CC1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCCc2ccccc2Cl)ccc1C,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NCCc2ccccc2Cl)cc1,test_scaffolds
CCCc1noc(CCC(=O)N2CCc3ccccc32)n1,test_scaffolds
NC(=O)Cn1cc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cn1,test_scaffolds
CN(CC(N)=O)C(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2,test_scaffolds
Cc1cc(C(=O)N2CCCCCC2c2cccn2C)on1,test_scaffolds
Cc1ncc(C(=O)NCCn2c(C)nc3ccccc32)s1,test_scaffolds
CCCc1nc(C(C)(C)NC(=O)C2CC(=O)N(CC)C2)no1,test_scaffolds
O=C(Nc1nnc(C2CCCCC2)s1)N(CCO)C1CC1,test_scaffolds
Cc1nc(C)c(C(=O)NCCNC(=O)Cc2cccc(F)c2)s1,test_scaffolds
CCCc1nc(C(C)(C)NC(=O)C2CC(=O)N(CC(C)C)C2)no1,test_scaffolds
CCCc1nc(C(C)(C)NC(=O)C2CC(=O)N(C(C)C)C2)no1,test_scaffolds
CC1CN(c2ncnc3c2cnn3C)CC(c2ccccc2)O1,test_scaffolds
O=C(NCCNC(=O)C1CC(=O)N(CC2CC2)C1)C1CCCCC1,test_scaffolds
Cc1ccc2c(c1)N(Cc1nc3c(cnn3C)c(=O)[nH]1)CC2,test_scaffolds
CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1cccc(Cl)c1,test_scaffolds
CC(C)N(Cc1nc2c(cnn2C)c(=O)[nH]1)c1ccccc1,test_scaffolds
CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1cccc(C)c1,test_scaffolds
Cc1ccccc1-c1cc(C(=O)NCCN2CCCS2(=O)=O)[nH]n1,test_scaffolds
CCc1ncncc1C(=O)NCCN1CCN(S(C)(=O)=O)CC1,test_scaffolds
COCCn1cc(NC(=O)NCCN2CC(C)OC(C)C2)cn1,test_scaffolds
Cn1ncc2c(=O)[nH]c(CN3CCc4ccc(F)cc43)nc21,test_scaffolds
CN(CC(=O)N(C)C1CCCCC1)Cc1nc2c(cnn2C)c(=O)[nH]1,test_scaffolds
O=C(NCCN1CCOCC1)c1cc(-c2cccs2)n[nH]1,test_scaffolds
COc1ncccc1CNC(=O)N(C)Cc1nnc2n1CCC2,test_scaffolds
Cc1nc(-c2c[nH]c(C(=O)N3CCCC(C(N)=O)C3)c2)cs1,test_scaffolds
Cc1nc(COc2ccccc2C(=O)N(C)CC(N)=O)no1,test_scaffolds
CN(CC(N)=O)C(=O)c1cn(C)nc1-c1ccc2c(c1)OCCCO2,test_scaffolds
COc1cc2c(cc1CNCC(=O)Nc1cnccn1)CCC2,test_scaffolds
CC(Cn1cccn1)NC(=O)N1CCC(NS(C)(=O)=O)CC1,test_scaffolds
CCc1ccc(CNC(=O)N2CCN(Cc3cc(C)on3)CC2)s1,test_scaffolds
COc1ccnc(N2CCN(Cc3cc(C#CCO)cs3)CC2)n1,test_scaffolds
O=C(NCC1(Cn2cccn2)CC1)c1cccc(-n2cccn2)c1,test_scaffolds
COCCn1cc(NC(=O)N2CCN(C)CC2c2ccccc2)cn1,test_scaffolds
CCn1cnnc1CCNC(=O)C1NC2C=CC(C)=CC2=C1C,test_scaffolds
CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1cccc(C)c1C,test_scaffolds
CC1CN(CCNC(=O)Nc2cn[nH]c2)CC(C)O1,test_scaffolds
CC(CNC(=O)Nc1cn[nH]c1)N1CCOCC1,test_scaffolds
COCCn1cc(NC(=O)NC(C)CN2CCOCC2)cn1,test_scaffolds
COc1ccc2c(C)c(C(=O)NCCSc3nc(C)n[nH]3)oc2c1,test_scaffolds
Cn1cccc1C1CCCN1Cc1nc2c(cnn2C)c(=O)[nH]1,test_scaffolds
CC(NC(=O)NCCOC1CCCCC1C)c1nncn1C,test_scaffolds
c1ccc(CCC2CN(Cc3ccoc3)CCO2)cc1,test_scaffolds
O=C(NCCc1cccnc1)c1cc(C2CC2)on1,test_scaffolds
COc1ccc(CNC(=O)C(c2cccc(C)c2)N(C)C)c(F)c1F,test_scaffolds
CC(C)c1nc(CN(C)C(=O)c2cnn3ccn(C)c23)cs1,test_scaffolds
CCC(=O)Nc1cccc(OCc2nc(C)nn2-c2ccccn2)c1,test_scaffolds
COc1cccc(CN2CCC3=NC(C)=NC(=O)C3CC2)c1OC,test_scaffolds
NC(=O)CSc1ccc(-n2ccc(-c3cccnc3)n2)cc1,test_scaffolds
c1ccc(-n2nc(C3CC3)nc2CCn2nnc3ccccc32)nc1,test_scaffolds
CC(C)c1cc(C(=O)N(C)Cc2nnc(-c3ccccc3)o2)no1,test_scaffolds
Cc1ccsc1CCNC(=O)c1ccc(C#CC(C)(C)O)o1,test_scaffolds
Cc1ccc2c(c1)C(CC(=O)NCCn1nnc3ccccc31)C(=O)N2,test_scaffolds
Cc1cnc2c(C(=O)NCCOc3ccccc3)cnn2c1,test_scaffolds
c1ccc(Cc2n[nH]c(C3CCN(c4ncccn4)CC3)n2)cc1,test_scaffolds
Cc1cc(-c2ccc(S(C)(=O)=O)cc2)nc(-c2ccccc2O)n1,test_scaffolds
Cc1cnccc1-n1nc(C2CC2)nc1C(C)n1cnc2ccccc21,test_scaffolds
Cc1nonc1CN(C)c1cc(N2CCOCC2)nc(N)n1,test_scaffolds
c1ccc2c(c1)CCC(NCc1ccccc1-n1cncn1)C2,test_scaffolds
CC(=O)c1ccc(C(=O)N2CCn3c(C(N)=O)cnc3C2)s1,test_scaffolds
O=C1CCCN1CCCNc1ncc(F)c(N2CCCC2)n1,test_scaffolds
Cc1cccc(C(C(=O)NCc2[nH]cc(C)c(=O)c2C)N(C)C)c1,test_scaffolds
CN(CCCOc1ccc(F)cc1)C(=O)c1nccnc1N,test_scaffolds
CC1CN(Cc2nc3c(cnn3C)c(=O)[nH]2)c2ccccc21,test_scaffolds
Cc1cccc(N2CCN(C(=O)Nc3cnn(CC(N)=O)c3)CC2)c1,test_scaffolds
CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1ccc(F)cc1,test_scaffolds
COc1cc(N(C)CCc2noc(C(C)C)n2)ncn1,test_scaffolds
CCc1nc(C)c(C(=O)NCCCc2nc3ccc(C)cc3o2)o1,test_scaffolds
Cc1ccsc1CN(C)C(=O)Nc1cnn(CC(N)=O)c1,test_scaffolds
NC(=O)Cn1cc(NC(=O)N2CCN(c3ccccc3)CC2)cn1,test_scaffolds
CC(=O)c1c(C)cc(C)c(CN2CCN3CCNC(=O)C3C2)c1C,test_scaffolds
O=C1NCC(c2ccc(Cl)cc2)Cc2[nH]c(-c3cccnc3)nc21,test_scaffolds
CCOc1ncccc1CNC(=O)NC1CCSc2ccccc21,test_scaffolds
Cc1nc(=O)[nH]c(C)c1CCC(=O)NCc1cnc2c(C)cccn12,test_scaffolds
CN(C)c1nc2c(c(-c3ccc(S(C)(=O)=O)cc3)n1)CCCC2,test_scaffolds
COCC1(C(=O)N2CCCC2c2nc(-c3ccccc3)no2)CCC1,test_scaffolds
CC(C)C(CNC(=O)Nc1cn[nH]c1)N1CCOCC1,test_scaffolds
COC(=O)C1CC(O)CCN1Cc1nc2c(s1)CCCC2,test_scaffolds
CCC(c1nc(Cc2ccccc2)n[nH]1)N1Cc2ccccc2C1=O,test_scaffolds
Cc1cnn(-c2ccc(C(=O)NCc3ccccc3)o2)c1,test_scaffolds
O=C1NCCN2CCN(Cc3ccccc3OC(F)(F)F)CC12,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)Nc1cccc(F)c1F,test_scaffolds
O=C1c2cccnc2CN1C(CCn1cncn1)c1ccccc1,test_scaffolds
COc1ccccc1OCCN(C)C(=O)Nc1cccc(F)c1F,test_scaffolds
Cc1nc(CC(=O)N2CCCn3nc(C#N)cc3C2)cs1,test_scaffolds
O=C1CC2CCC(CN1)N2C(=O)CCc1ccc2c(c1)OCO2,test_scaffolds
CNc1cc(C(=O)N2CCCC(COc3ccccc3C)C2)ccn1,test_scaffolds
CCn1ccc(C(=O)N2CCCC3(C=Cc4ccccc4O3)CC2)n1,test_scaffolds
COC(=O)C1CC(O)CCN1Cc1ccc(C#CC(C)(C)O)s1,test_scaffolds
CC(C)Oc1cc(N2CCC3(CC2)NC(N(C)C)=NC3=O)nc(N)n1,test_scaffolds
CCc1cnc(C)nc1NCc1cnc(C)cc1C,test_scaffolds
CC(=O)NC(C)c1ccc(-n2c(CCO)nc3c(C)cccc32)cc1,test_scaffolds
CC1CN(Cc2nc3c(oc4ccccc43)c(=O)[nH]2)CC(C)(C)O1,test_scaffolds
COC(=O)C1CC(O)CCN1C(=O)C1CCCCC1,test_scaffolds
COc1ccc(C(O)CNC(=O)Nc2cccc(F)c2F)cc1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1cccc(F)c1F,test_scaffolds
CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)c1cccc(-n2cccn2)c1,test_scaffolds
O=C(Nc1cccc(F)c1F)NC1CCSc2c(F)cccc21,test_scaffolds
Cc1cccc(C(C(=O)NCCSc2nccn2C)N(C)C)c1,test_scaffolds
COc1cc(N(C)CCC(O)c2ccccc2)ncn1,test_scaffolds
COc1cc(CN2CCN3CCN(C)C(=O)C3C2)c(Cl)cc1O,test_scaffolds
CCOc1ccnc(NCc2ccc(S(N)(=O)=O)cc2)n1,test_scaffolds
O=C(Nc1cccc(F)c1F)NC1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cc1ccsc1CN(C)c1cc(NCCO)nc(N)n1,test_scaffolds
CCc1ccc2nc(C)cc(C(=O)N3C4CCC3CC(O)C4)c2c1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Nc2cccc(F)c2F)CC1,test_scaffolds
NC(=O)Cn1cc(NC(=O)N2CCCCCC2)cn1,test_scaffolds
CC(C)(NC(=O)c1cn(Cc2ccccc2)c2ccccc12)C(N)=O,test_scaffolds
COc1ccc(OC)c(CN2CCN(S(N)(=O)=O)CC2)c1,test_scaffolds
COCC(=O)N1CCCC(C(=O)NCc2cc(C)ccc2C)C1,test_scaffolds
CCNc1ncc(-c2nc(C(C)C)nn2-c2ccccn2)cn1,test_scaffolds
O=C(NCCc1nnc2ccccn12)NCCN1CCCCCC1=O,test_scaffolds
CC(C)C(=O)Nc1cccc(-n2ncc3cccnc32)c1,test_scaffolds
CCN(CC=Cc1ccccc1)C(=O)c1cnn2ccn(C)c12,test_scaffolds
C=CCN1CC(C(=O)N(C)Cc2nonc2C)CC1=O,test_scaffolds
COCC1(C(=O)N(C)C(C)c2ccon2)CCC1,test_scaffolds
CCOc1ncccc1CNC(=O)c1ccc(N2CCNC2=O)cc1,test_scaffolds
CC(=O)N1CCN(CCNC(=O)NCc2ccc(C)n2C)CC1,test_scaffolds
COc1ccc(CCNC(=O)Nc2cccc(F)c2F)cc1OC,test_scaffolds
Cc1cc(C)nc(NC(C)Cn2nc(C)cc2C)n1,test_scaffolds
Cc1nc(-c2ccccn2)sc1C(=O)NCCNc1ncccn1,test_scaffolds
Cc1cccc2c1CCN2Cc1nc2c(cnn2C)c(=O)[nH]1,test_scaffolds
Cc1ccsc1CN(C)C(=O)c1cc(C2CC2)on1,test_scaffolds
O=C1CCC(C(=O)NCC2Cc3ccccc3O2)N1,test_scaffolds
Cn1ncc2c(N3CCC4CCCCC43)ncnc21,test_scaffolds
c1ccc(CCc2nc(C3CCCO3)n(-c3ccccn3)n2)cc1,test_scaffolds
c1ccc(Cc2nc(Cn3cnnc3)cs2)cc1,test_scaffolds
COc1cc2c(cc1C1CC(=O)Nc3n[nH]cc31)CCC2,test_scaffolds
Cc1cc(C)n2c(-c3nc(C4CC4)n[nH]3)nnc2n1,test_scaffolds
CCc1cc(N(C)Cc2nonc2C)nc(N2CCOCC2)n1,test_scaffolds
c1cncc(CN(Cc2noc(C3CC3)n2)CC2CCCO2)c1,test_scaffolds
OC(CN1CCOCC1)CN(Cc1ccccc1)C1CCCCC1,test_scaffolds
O=S(=O)(CCNc1cc(N2CCCCC2)ncn1)N1CCCC1,test_scaffolds
Cc1cc(C)c2c(c1)NC(=O)C2Cc1nc(C2CC2)n[nH]1,test_scaffolds
CCNc1ncc(C(=O)NCc2ccc3c(c2)OCO3)cn1,test_scaffolds
CCn1ncc(C(=O)NC(C)CCc2ccco2)c1C,test_scaffolds
Cc1nc(CCn2cnc3ccccc32)n(-c2ccccn2)n1,test_scaffolds
CCCn1cnnc1Cn1cnc(-c2ccccc2)c1-c1c[nH]c(C)n1,test_scaffolds
CCC1C=CCN1C(=O)c1cnc(N2CCOCC2)nc1,test_scaffolds
Cc1cccc(-n2ccnc2-c2c(-c3ccccc3)ncn2CCO)c1,test_scaffolds
NC1=NC(=O)C2(CCN(c3ncnc4[nH]ccc34)CC2)N1,test_scaffolds
O=C1NCC(=O)N2CCN(C(=O)CCc3ccc4c(c3)OCO4)CC12,test_scaffolds
COc1ccc(NC(=O)N2CCN3C(=O)CNC(=O)C3C2)c(C)c1,test_scaffolds
CC1CN(CCNC(=O)c2cc(C3CC3)on2)CC(C)O1,test_scaffolds
Cc1cccc(C(C(=O)NCCN2CCOC2=O)N(C)C)c1,test_scaffolds
CNc1nc(CN2CC=C(c3cnn(C(C)(C)C)c3)CC2)cs1,test_scaffolds
Cc1nc2c(c(=O)n1C)CCN(Cc1cnc(C(C)C)nc1)CC2,test_scaffolds
COc1ccc(OC)c(C(=O)N2CCCc3c(C(N)=O)cccc32)c1,test_scaffolds
COc1cc(OC)cc(C(=O)N2CCCc3c(C(N)=O)cccc32)c1,test_scaffolds
Cc1ccc(F)c(CN2CCN(c3nccnc3C#N)CC2)c1F,test_scaffolds
CCC(O)Cn1cc(C2=CCN(Cc3csc(NC)n3)CC2)cn1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)NC(C)c1nncn1C,test_scaffolds
CNC(=O)CCC(=O)N1CCN2CCN(C)C(=O)C2C1,test_scaffolds
CC(C)C1C(=O)N(C)CCN1C(=O)C1(C(F)(F)F)CC1,test_scaffolds
Cc1cccc(C(C(=O)NCCSc2nc(C)n[nH]2)N(C)C)c1,test_scaffolds
Cc1cc(NC(=O)NC(c2ccc3c(c2)OCCCO3)C(C)C)no1,test_scaffolds
Cc1cc(C)n(-c2cccc(-c3ccnc(CO)c3)c2)n1,test_scaffolds
COCC(C)NC(=O)c1cnc2cc(C)ccn2c1=O,test_scaffolds
Cc1cc(NC(=O)NC(C)c2ccc3c(c2)OCCCO3)no1,test_scaffolds
CNC(=O)c1ccc(OC)c(-n2cnc3ccccc32)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)C2CCC(=O)N2)cc1OC,test_scaffolds
CNS(=O)(=O)c1cccc(CNc2ncccn2)c1,test_scaffolds
COc1ccc(-n2c(CO)nc3ccccc32)cc1CO,test_scaffolds
CCc1nc(CCNc2ncnc3sc(C)c(C)c23)no1,test_scaffolds
O=C1NCCCc2[nH]c(-c3nnc(-c4ccccc4)o3)nc21,test_scaffolds
OCC#Cc1csc(CN2CCN(c3ncc(Cl)cn3)CC2)c1,test_scaffolds
CCC(NC(=O)C1(Nc2ccc(C)cc2)CCCC1)c1cnn(C)c1,test_scaffolds
Cc1nc(C)c(C(=O)NCCNC(=O)Cc2ccc(F)cc2)s1,test_scaffolds
Cc1cc(-n2nc(C3CC3)nc2-c2ncc(F)cc2F)ccn1,test_scaffolds
CCn1ncc(C(=O)NCc2nccn2Cc2ccccc2)c1C,test_scaffolds
CCc1nnc(CN(C(=O)c2cc(C(C)C)nn2C)C(C)C)o1,test_scaffolds
COCc1cc(CN2CCN(c3nccnc3C)CC2)ccc1OC,test_scaffolds
COc1ccccc1Cn1ncc2c1NC(=O)CC2Cc1ccccc1,test_scaffolds
CCOC(=O)c1csc(CCn2cnnc2)n1,test_scaffolds
CCN(CCc1ccccn1)Cc1nc2c(cnn2C)c(=O)[nH]1,test_scaffolds
COc1ccc(C(=O)N2CCCc3c(C(N)=O)cccc32)cc1F,test_scaffolds
CCC(Nc1ccc2c(c1)CCC(=O)N2)C(=O)Nc1cc(C)on1,test_scaffolds
NC(=O)N1CCCC(C(=O)Nc2ccc(N3CCCCC3)nc2)C1,test_scaffolds
CC(=O)NC(C(=O)N1CCCC(NS(C)(=O)=O)C1)C1CCCC1,test_scaffolds
Cc1ccc(C(C)N(C)C(=O)Nc2cnn(CC(N)=O)c2)s1,test_scaffolds
COCCn1cc(NC(=O)NCC(C)N2CC(C)OC(C)C2)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(F)c(C(F)(F)F)c2)cn1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1ccc(F)c(C(F)(F)F)c1,test_scaffolds
O=C(Nc1ccc(F)c(C(F)(F)F)c1)N(CCO)C1CC1,test_scaffolds
O=C(NCCCCN1CCOCC1)c1sccc1-n1cccc1,test_scaffolds
COc1ccc(OC)c(CCNC(=O)Nc2ccc(CC#N)cc2)c1,test_scaffolds
Cn1ncc2c(N3CCC(C(=O)NC4CCCCC4)CC3)ncnc21,test_scaffolds
COc1ccc(C(=O)N2CCCc3c(C(N)=O)cccc32)cc1OC,test_scaffolds
CC(NC(=O)NCC1CCCO1)c1nncn1C,test_scaffolds
O=C(NCCNC(=O)C1CC1)c1cnc(-c2ccccc2F)s1,test_scaffolds
O=C(Nc1ccc(F)c(C(F)(F)F)c1)NC1CCC(O)CC1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(F)c(C(F)(F)F)c1,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)NCC2CCCO2)CC1,test_scaffolds
COc1ccc(OC)c(C(O)CNC(=O)NCc2ccc(C)n2C)c1,test_scaffolds
N#Cc1c(CCCNC(=O)NC2CCCc3ccccc32)n[nH]c1N,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)NC(C)c1cccs1,test_scaffolds
CC(NC(=O)N1CCCCC1CNS(C)(=O)=O)C1CCCO1,test_scaffolds
CC(Cn1cccn1)NC(=O)N1CCCCC1CNS(C)(=O)=O,test_scaffolds
Cc1ccccc1C(CC(=O)NC(C)Cn1cccn1)NC(N)=O,test_scaffolds
CC(=O)N1CCN(C(=O)NCC2Cc3ccccc3O2)CC1,test_scaffolds
CC1CN(CCNC(=O)NCc2nnc3n2CCC3)CC(C)O1,test_scaffolds
Cc1ccoc1C(=O)N1CCC(NS(C)(=O)=O)CC1,test_scaffolds
COc1ncccc1NC(=O)C1CC(=O)Nc2ccccc21,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)NC(c1cccs1)C(C)C,test_scaffolds
CNC(=O)C1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1,test_scaffolds
CC(Cn1cccn1)NC(=O)NCc1ccc(N2CCCC2=O)cc1,test_scaffolds
CC(NC(=O)N(Cc1ccccn1)C1CC1)c1nncn1C,test_scaffolds
CC(C)(C)C(NC(=O)Nc1cnn(CC(N)=O)c1)c1cccs1,test_scaffolds
CC(C)c1ncncc1C(=O)NCCNC(=O)c1cccs1,test_scaffolds
CNC(=O)c1cccc(CNS(=O)(=O)N2CCOCC2)c1,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)COc2ccc(F)cc2F)CC1,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)NCC1CCCC1,test_scaffolds
Cc1nc(CNC(=O)N(Cc2ccccn2)C2CC2)cs1,test_scaffolds
Cc1noc(CNc2ccc(N3CCCC3=O)cc2)n1,test_scaffolds
CC1CN(C(=O)CCc2nc(-c3ccccn3)no2)CCO1,test_scaffolds
CC(C)Oc1ncccc1CNC(=O)N(C)Cc1nnc2n1CCC2,test_scaffolds
CCc1ncncc1C(=O)NCCN1CC(C)OC(C)C1,test_scaffolds
CC(NC(=O)N1CCC(NS(C)(=O)=O)CC1)C1CCCO1,test_scaffolds
CCOc1cc2c(cc1CNC(=O)Nc1cnn(CC)c1)OC(C)C2,test_scaffolds
CC(C)c1ncncc1C(=O)NCCN1CCOCC1,test_scaffolds
Cc1cc(NC(=O)NCc2ccc(C)n2C)n(C)n1,test_scaffolds
Cc1nc(CCNC(=O)NC2CCCc3c2cnn3CCO)cs1,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)NCCCn2cccn2)CC1,test_scaffolds
CCn1cnnc1CNC(=O)N1CCN(Cc2cccnc2)CC1,test_scaffolds
CS(=O)(=O)NCC1CCCCN1C(=O)NCCCn1cccn1,test_scaffolds
Cc1ncncc1C(=O)NCCN1CC(C)OC(C)C1,test_scaffolds
CN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1cccc(Cl)c1Cl,test_scaffolds
Cc1cc(=O)c(C(=O)NCC2CCCC2)nn1-c1ccccc1F,test_scaffolds
CCC1CCCCN1C(=O)NC1CCCc2c1cnn2CCO,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCCc2ccc(C)cc2C)cc1,test_scaffolds
CCn1ncc(C(=O)NCCc2csc(-c3cccnc3)n2)c1C,test_scaffolds
CC(C)Oc1cc(N2CC(C)OC(C)C2)nc(N)n1,test_scaffolds
O=C1C2CC(O)CCN2C(=O)CN1CCC1=CCCCC1,test_scaffolds
CC(CNC(=O)Cc1csc(-c2ccccc2)n1)n1cncn1,test_scaffolds
COc1ccc(C(NC(=O)CCn2cncn2)C2CC2)cc1,test_scaffolds
Cc1nc(-c2csnn2)n(-c2cccc(Cl)c2)n1,test_scaffolds
CCOc1ccc(CN(C)S(=O)(=O)N2CCOCC2)cc1OC,test_scaffolds
CC1CN(CCNC(=O)c2cncnc2C(C)C)CC(C)O1,test_scaffolds
NC(=O)c1c(F)cccc1-n1ccc(-c2cccnc2)n1,test_scaffolds
Cc1cnccc1-n1nc(C(C)C)nc1C(C)n1cncn1,test_scaffolds
CC(Cn1cccn1)NC(=O)N1CCC(CN2CCOCC2)CC1,test_scaffolds
CC(=O)N1CCN(CCNC(=O)Nc2cc(C)nn2C)CC1,test_scaffolds
CC(Cc1ccco1)NC(=O)N(C)Cc1ccc2c(c1)OCCO2,test_scaffolds
Cc1cnccc1-n1nc(C(C)C)nc1CC1NC(=O)c2ccccc21,test_scaffolds
Cc1noc(C)c1-n1c(CCn2cccn2)n[nH]c1=O,test_scaffolds
O=c1[nH]nc(C2CCC2)n1-c1ccc2c(c1)OCO2,test_scaffolds
CCc1nnsc1C(=O)Nc1ccccc1SCC(C)C#N,test_scaffolds
COc1nccnc1N1CCN(Cc2ccc(NC(C)=O)cc2)CC1,test_scaffolds
O=C(CSc1ncn[nH]1)N(CC#Cc1ccccc1)C1CCCC1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NCCc2ccc(C)cc2C)c1,test_scaffolds
CCCn1ncc(C(=O)NCc2ccccc2-n2ccnc2C)c1C,test_scaffolds
CCc1cc(C(C)NC(=O)c2cc(C(C)C)nn2CC)on1,test_scaffolds
c1cncc(-c2noc(CNCc3nc(-c4ccco4)no3)n2)c1,test_scaffolds
CN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1c(F)cccc1F,test_scaffolds
CC(C)c1cc(C(=O)NCCC2COc3ccccc3O2)n(C)n1,test_scaffolds
CC(=O)c1cccc(-n2c(CCCO)nc3ccccc32)c1,test_scaffolds
CCS(=O)(=O)N1CCN(c2ncnc3[nH]ccc23)CC1,test_scaffolds
COCc1cc(CN(C)c2cc(N(C)C)ncn2)n[nH]1,test_scaffolds
NC(=O)Cn1cnc(-c2ccccc2)c1CCc1ccccc1,test_scaffolds
CCc1cc(-n2ncc3cccnc32)ccc1NC(C)=O,test_scaffolds
COc1ccc(CCn2c(-c3ccc(O)cc3)n[nH]c2=O)cc1,test_scaffolds
Nc1cc(C(=O)N2CCCC3(C=Cc4ccccc4O3)CC2)ccn1,test_scaffolds
Cn1nnnc1SCCNC(=O)c1cnc(-c2ccccc2)nc1,test_scaffolds
Cc1ccc(CCNC(=O)Nc2ccc(F)c(C(N)=O)c2)c(C)c1,test_scaffolds
CCCn1cnnc1CN(C)C(=O)c1cc2ccc(OC)cc2n1C,test_scaffolds
COc1cc(NCC2(Cn3cccn3)CC2)ncn1,test_scaffolds
Cc1ccc(CCNC(=O)Nc2ccc(OCC(N)=O)cc2)c(C)c1,test_scaffolds
Cc1ccc(CCNC(=O)Nc2ccccc2CC(N)=O)c(C)c1,test_scaffolds
CCc1ccc(CN(C)c2nccc(N3CCC(O)C3)n2)nc1,test_scaffolds
CCn1ncnc1C1CC(=O)NCc2nc(N3CCOCC3)sc21,test_scaffolds
COCC1(C(=O)NCc2csc(-c3cccc(C)c3)n2)CCC1,test_scaffolds
Cc1cnccc1-n1nc(C2CC2)nc1CCCn1cnnn1,test_scaffolds
CCc1nc(C)c(C(=O)NCc2cc(-c3ccc(OC)cc3)no2)o1,test_scaffolds
Cc1nc(N(C)C)nc(N2C3CCC2CC(O)C3)c1C,test_scaffolds
COC(=O)C1CC(NC(=O)c2cccc3c2OCCO3)CN1C,test_scaffolds
CCc1ccc(CN2CCN3C(=O)CNC(=O)C3C2)nc1,test_scaffolds
Cc1cnccc1-c1nc2c([nH]1)CC(C)(C)CNC2=O,test_scaffolds
COc1ccc(CN2CCN(S(N)(=O)=O)CC2)cc1OC,test_scaffolds
CCOc1cc2c(cc1CNC(=O)C(C)n1cccn1)OC(C)C2,test_scaffolds
COc1cc(CCNc2nccc(N3CCCC(O)C3)n2)ccc1O,test_scaffolds
CCOc1ncnc2c1CN(CC(=O)Nc1nc(C)cs1)CC2,test_scaffolds
CCc1ccc2oc(=O)cc(CN3CC=C(c4cnn(C)c4)CC3)c2c1,test_scaffolds
Cc1nnc2n1CC(Nc1nc3ccccc3s1)CC2,test_scaffolds
Cc1nc2sccn2c1C(=O)NCCCc1nnc2ccccn12,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)NCC(C)N1CC(C)OC(C)C1,test_scaffolds
Cc1csc(C2CN(CC(=O)N(C)Cc3ccco3)CCO2)n1,test_scaffolds
Cc1csc(C2CN(Cc3nnc(-c4ccccc4)o3)CCO2)n1,test_scaffolds
CC(=O)NCCNC(=O)CN1CCOC(c2nc(C)cs2)C1,test_scaffolds
CC(Cc1cnccn1)NC(=O)c1cc(-c2ccccc2)nn1C,test_scaffolds
COC(=O)C1CC(NC(=O)C2CCN(c3ncccn3)CC2)CN1C,test_scaffolds
Cc1cccc2c1nc(CCO)n2-c1cccc(OC(C)C(N)=O)c1,test_scaffolds
C=C(C)COc1cccc(CN2CCC3=NC(C)=NC(=O)C3CC2)c1,test_scaffolds
CCc1nc(C)c(C(=O)NCc2csc(-c3ncccn3)n2)s1,test_scaffolds
Cc1nc2ccccc2c(=O)n1CCCC(=O)N1CCC(C)CC1,test_scaffolds
C=CCn1nc(C)c(C2CC(=O)Nc3snc(C)c32)c1C,test_scaffolds
COC(=O)CC1C(=O)NCCN1Cc1cnc(N)nc1,test_scaffolds
C=CCN(CCSc1ccccc1)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
COc1cc(-n2c(CCCO)nc3ccccc32)ccc1NC(C)=O,test_scaffolds
Cc1cc(C)n(C(C)CNC(=O)c2cccc(Cn3cccn3)c2)n1,test_scaffolds
CCCn1ncc2c1NC(=O)CC2c1cc2cc(C)ccc2[nH]c1=O,test_scaffolds
COc1ccc(-c2c(C)[nH]c(=O)[nH]c2=O)c2ccc(C)nc12,test_scaffolds
NC(=O)c1cc2c(cc1-n1cnc3ccccc31)OCO2,test_scaffolds
COc1cccc(CNc2ncnc3[nH]ccc23)c1OC,test_scaffolds
COc1ccccc1-c1n[nH]c(=O)n1CCc1ccccc1F,test_scaffolds
COC1COCC1NC(=O)c1cccc(-n2nc(C)cc2C)c1,test_scaffolds
O=C1NCC2(CCN(c3ncnc4[nH]ccc34)CC2)O1,test_scaffolds
CC(C)Cc1nc(C2CCC(=O)N2)n(-c2ccc3c(c2)OCCO3)n1,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCCC2c2ccc(C(N)=O)s2)no1,test_scaffolds
Cc1ccc(NCc2ccc(C(=O)N3CC=CC3)cc2)cc1,test_scaffolds
CCN(Cc1nc(C)no1)C(=O)c1ccc(-n2nc(C)cc2C)cc1,test_scaffolds
CCOc1ccnc(NC(Cc2ccccc2)C(N)=O)n1,test_scaffolds
Cc1ccsc1CCNC(=O)C1CC(=O)N(C2CC2)C1,test_scaffolds
COCC1(C(=O)N2CCCN(S(C)(=O)=O)CC2)CCC1,test_scaffolds
CC(Cc1cnccn1)Nc1ncnc2sc3c(c12)CCNC3,test_scaffolds
CCOc1ncnc2c1CN(CC(=O)Nc1sccc1C#N)CC2,test_scaffolds
COc1ccc(O)c(C2CC(=O)Nc3[nH]nc(-c4cccnc4)c32)c1,test_scaffolds
CCCc1cc(C(=O)N(C)Cc2cc(-c3ccccn3)no2)ccn1,test_scaffolds
CC(C)N1CCN(C(=O)CCN2Cc3ncccc3C2=O)CC1,test_scaffolds
Cc1nnc2n1CC(NC(=O)Cn1nnc3ccccc31)CC2,test_scaffolds
CC(C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O)n1cc(Cl)cn1,test_scaffolds
Cc1cc(CN2CCN(C(=O)NCc3c(C)noc3C)CC2)no1,test_scaffolds
COC(=O)C1CC(NC(=O)COc2cccnc2)CN1C,test_scaffolds
CCOc1ncnc2c1CN(CC(=O)NCc1ccco1)CC2,test_scaffolds
Cc1nnc2n1CC(NC(=O)c1nn(C)c(=O)c3ccccc13)CC2,test_scaffolds
O=C(NCCc1cccs1)c1cccc(-n2cccn2)c1,test_scaffolds
Cc1csc(C2CN(CCCNS(C)(=O)=O)CCO2)n1,test_scaffolds
Cc1cc(N(C)Cc2nc3ccccc3n2C)nc(-c2cccnc2)n1,test_scaffolds
CNc1cc(C(=O)N2CCCC2c2nc(-c3ccccc3)no2)ccn1,test_scaffolds
CCOc1ncnc2c1CN(Cc1nnnn1-c1ccccc1)CC2,test_scaffolds
c1ccc(-c2csc(C3CN(CCn4cccn4)CCO3)n2)cc1,test_scaffolds
Cc1nnc2n1CC(NC(=O)c1csc(-c3ccco3)n1)CC2,test_scaffolds
CCOc1ncnc2c1CN(C(C)C(=O)NCc1cccs1)CC2,test_scaffolds
O=C1CC(c2ccc(-n3cncn3)cc2)c2c(nc3ccccn23)CN1,test_scaffolds
COc1cc(CNC(=O)c2cc(Cl)c[nH]2)ccc1OCC(N)=O,test_scaffolds
CC(=O)NC1CCN(c2ncnc3sc(C)c(C)c23)C1,test_scaffolds
Cc1ncoc1C(=O)N1CCOC(CCCC(C)C)C1,test_scaffolds
O=c1ccc(-n2c(CCCO)nc3ccccc32)c[nH]1,test_scaffolds
N#Cc1cccnc1N1CCCN(C(=O)CCc2cccs2)CC1,test_scaffolds
O=C(C1CCOC1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1,test_scaffolds
COc1ncnc2c1CN(CC(=O)Nc1nccs1)CC2,test_scaffolds
Cc1nc(CC(=O)N2CCc3c(cnc(C)c3C#N)C2)cs1,test_scaffolds
CC(C)c1cc(C(=O)NCCc2nc3c(s2)CCC3)n(C)n1,test_scaffolds
COc1ccc(C2CC(=O)Nc3onc(C)c32)c2ccccc12,test_scaffolds
CCc1nnc(CN(C(=O)c2ccccc2N2CCCC2)C(C)C)o1,test_scaffolds
COC(=O)CCCn1cnc(-c2ccccc2)c1-c1ccco1,test_scaffolds
O=C(Cn1ccc(=O)c2ccccc21)N1CCCC(C(F)(F)F)C1,test_scaffolds
Clc1cnc(N2CCN(Cc3cscn3)CC2)c(Cl)c1,test_scaffolds
CCCOCCn1cnc2sc3c(c2c1=O)CCNC3,test_scaffolds
COc1ccnc(N2CCN(C(=O)CCc3ccccc3F)CC2)n1,test_scaffolds
CCC(NC(=O)c1cnn(Cc2ccccc2)c1)c1ccnn1C,test_scaffolds
Cc1nnc2n1CC(NC(=O)c1cc(C3CC3)n(C(C)(C)C)n1)CC2,test_scaffolds
Cc1csc(C2CN(Cc3nc(C4CC4)no3)CCO2)n1,test_scaffolds
Cc1csc(C2CN(CC(=O)NCc3ccco3)CCO2)n1,test_scaffolds
COc1cc(NC(C)c2nc(-c3cccnc3)no2)ncn1,test_scaffolds
Cc1ccc(-c2c(-c3ccccc3)ncn2C(C)C(N)=O)o1,test_scaffolds
CCOCc1cccc(CNC(=O)NCc2c(C)cc(C)[nH]c2=O)c1,test_scaffolds
Cn1nc(-c2ccccn2)c2c1NC(=O)CC2Cc1ccccc1,test_scaffolds
CCCCn1nnnc1CN1CCc2ncnc(OCC)c2C1,test_scaffolds
OCCN1c2ccccc2NC1C1=CC=CC2N=CC=C12,test_scaffolds
CCc1ccc(C2CC(=O)Nc3c2cnn3CC(C)C)nc1,test_scaffolds
CC(=O)NCCNc1ncc(F)c(N2CCOCC2)n1,test_scaffolds
Cc1nc(-c2nccnc2C(=O)N2CCCCC2)n(-c2ccccn2)n1,test_scaffolds
Cc1nonc1CN(C)C(=O)c1cc(-c2cccs2)nn1C,test_scaffolds
OC1CCCN(c2ccnc(NCCc3cccc(F)c3)n2)C1,test_scaffolds
CN(C)c1nc2c(c(-c3ccccc3CO)n1)CCCC2,test_scaffolds
CN(Cc1cccc(-n2cccn2)c1)Cc1ccccc1C#N,test_scaffolds
Oc1ccccc1CCCNc1ncnc2sc3c(c12)CCNC3,test_scaffolds
COc1ccccc1CCNc1nccc(N2CCC(O)CC2)n1,test_scaffolds
COc1ccc(C2(C(=O)N3CCC4(CC3)CNC(=O)C4)CC2)cc1,test_scaffolds
Cc1cccc2oc(CNC(=O)c3ccc(Cn4cnnn4)cc3)nc12,test_scaffolds
COC(C)C(=O)Nc1cccc(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
COC(C)C(=O)Nc1cccc(NC(=O)NC2CCCCC2C)c1,test_scaffolds
COC(C)C(=O)Nc1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
COC(C)C(=O)Nc1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
CC(C)(CNc1ccc(C#N)cn1)N1CCOCC1,test_scaffolds
Cc1csc(C2CN(CCn3c(=O)oc4ccccc43)CCO2)n1,test_scaffolds
CCCCc1nc(C)c(C(=O)N(CC(N)=O)C2CCCC2)s1,test_scaffolds
Cc1csc(C2CN(CC(=O)N(C)Cc3ccc(C)o3)CCO2)n1,test_scaffolds
Cc1csc(C2CN(CC(=O)N(CCC#N)CCC#N)CCO2)n1,test_scaffolds
Cc1nc(N2CCC(C(N)=O)C2)c2c(CC(C)C)csc2n1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c(=O)[nH]1,test_scaffolds
CN(Cc1cccs1)Cc1nc2ccccc2[nH]c1=O,test_scaffolds
O=C(NCC1Cc2ccccc2O1)c1cccc2c1OCCO2,test_scaffolds
Cc1csc(C2CN(Cc3nc(-c4cccnc4)no3)CCO2)n1,test_scaffolds
Cc1csc(C2CN(Cc3ncc(-c4ccccc4)o3)CCO2)n1,test_scaffolds
CC(O)c1ccc(CNC(=O)c2nccc3ccccc23)cc1,test_scaffolds
Cc1cc(CNC(=O)C2CCN(c3ccc(Cl)cn3)CC2)on1,test_scaffolds
Cc1csc(CCNCc2c[nH]nc2-c2cccnc2)n1,test_scaffolds
CN(CCOc1ccccc1)C(=O)c1cc(C2CC2)on1,test_scaffolds
CCOc1nnc(COc2nc(-c3ccccc3Cl)no2)s1,test_scaffolds
CC(C)OCCCNC(=O)C1CCCCN1C(=O)c1ccco1,test_scaffolds
CC(C)NC(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
CCOc1ncnc2c1CN(Cc1ccn(C)c(=O)c1)CC2,test_scaffolds
COc1ncccc1C(=O)N1CCN(Cc2cc(C)on2)CC1,test_scaffolds
C=CCNC(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
Cc1ccccc1-n1ccnc1SCC(=O)Nc1ccc[nH]c1=O,test_scaffolds
N#Cc1cccnc1NCC1CCN(c2ccc3nnnn3n2)C1,test_scaffolds
CC(C)CNC(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
COCC(C)NC(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
CC(C)(C)c1ncc(C(=O)N(CC(N)=O)C2CCCC2)s1,test_scaffolds
C#CCNC(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
COC(=O)c1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1cc(Cl)c(N)c(Cl)c1,test_scaffolds
Cc1nnnn1-c1ccc(F)c(NC(=O)Cc2ccccc2Cl)c1,test_scaffolds
CCNC(=O)CN1CCOC(c2nc(C)cs2)C1,test_scaffolds
Cc1nccc(C(=O)Nc2cccc(C(=O)Nc3ccccn3)c2)n1,test_scaffolds
Cc1nc(Cc2ccccc2)sc1C(=O)n1ncc(C#N)c1N,test_scaffolds
COc1ccc(C(=O)Nc2ccc(Oc3ncccn3)cc2)cn1,test_scaffolds
Cc1ccccc1-n1ncc(C(=O)NCc2nccs2)c1C1CC1,test_scaffolds
CNC(=O)C1CCC(NC(=O)c2ccn(C)c(=O)c2)CC1,test_scaffolds
Cc1cc(C(=O)NCCC(=O)N2CCCCCC2)on1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)N(CC(N)=O)C3CCCC3)c2n1,test_scaffolds
CCC(C)C(=O)NCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1cn2nc(N3CCC(CNc4ccc(C#N)cn4)C3)sc2n1,test_scaffolds
O=C(NCc1cccc(Cn2ccnc2)c1)c1sccc1C1CC1,test_scaffolds
NC(=O)CN(C(=O)COCc1nc2ccccc2s1)C1CCCC1,test_scaffolds
Cc1ccc(C(=O)NC2CCC(OCC(F)(F)F)CC2)c(=O)[nH]1,test_scaffolds
Cc1csc(C2CN(C(C)c3nc(C4CC4)no3)CCO2)n1,test_scaffolds
O=C(Cc1csc(-c2ccco2)n1)Nc1cccc2[nH]ccc12,test_scaffolds
CCC1CCCN(C(=O)NCC(C)Cn2cccn2)C1,test_scaffolds
CCN(CC)S(=O)(=O)N1CCN(Cc2cnn(C)c2)CC1,test_scaffolds
Cc1nc(CN(C)C(=O)NCc2c(C)noc2C)cs1,test_scaffolds
Cc1cc(C(=O)NC2CCCC2)ccc1NC(=O)N(CCO)C1CC1,test_scaffolds
CCOc1ccccc1CNC(=O)NC(C(N)=O)c1ccccc1,test_scaffolds
CCOc1ccccc1CNC(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
CCOc1ccccc1CNC(=O)NC(CO)c1ccccc1,test_scaffolds
Cc1noc(C)c1CNc1cccc(C(=O)N2CCC(CO)CC2)c1,test_scaffolds
Cn1c(=O)n(CCC(=O)Nc2cc[nH]n2)c2ccccc21,test_scaffolds
CN(CC1=NS(=O)(=O)c2ccccc2N1)c1ccccc1,test_scaffolds
C=CCN1CCOC(c2nc(C(C)(C)C)cs2)C1,test_scaffolds
CC(C)(C)c1csc(C2CN(Cc3nc(C4CC4)no3)CCO2)n1,test_scaffolds
O=C(c1ccccc1)C1CCN(C(=O)c2ccnc(NC3CC3)c2)CC1,test_scaffolds
Cc1cc2cc(NC(=O)c3cn4ccccc4n3)ccc2[nH]1,test_scaffolds
COC(=O)c1cc(F)ccc1COC(=O)Cc1c(C)nn(C)c1C,test_scaffolds
CCN(CC)C(=O)C1CCCN1c1ncnc2sccc12,test_scaffolds
Cc1cnc(C(=O)NC2CCN(Cc3ccccc3)C2=O)cn1,test_scaffolds
NC(=O)C1CCN(C(=O)CCc2nc(-c3ccco3)no2)C1,test_scaffolds
COc1ccc(NC(=O)C2(c3ccccc3)CC2)cc1-n1nnnc1C,test_scaffolds
Cc1cc(CNC(=O)CCNc2ncccn2)on1,test_scaffolds
O=C(NCCCNC(=O)c1cccc(O)c1)Nc1nccs1,test_scaffolds
O=C(NCCC1=CCCN(Cc2cnc[nH]2)C1)Nc1ccccc1,test_scaffolds
CCc1nnc(CN(C(=O)c2cc(-c3ccccc3)on2)C(C)C)o1,test_scaffolds
CNc1cc(C(=O)N2CCN(c3ccccc3C#N)CC2)ccn1,test_scaffolds
Cc1cc(N(C)CCc2noc(C(C)C)n2)nc(-c2cccnc2)n1,test_scaffolds
CC(C)C(NC(=O)Nc1cnn(CC(N)=O)c1)c1cccs1,test_scaffolds
CC(CC#N)N(C)C(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
OC(Cn1cnc(-c2ccccc2)c1-c1ccncc1)c1ccccc1,test_scaffolds
O=C(NCCc1nc(C2CC2)n[nH]1)c1ccccc1F,test_scaffolds
CC(C)Cc1cc(-c2nc(Cc3ccccc3)n[nH]2)no1,test_scaffolds
COCCOC(=O)N1CCN2CCNC(=O)C2C1,test_scaffolds
Cc1nnc2ccc(C(=O)Nc3ccc4ccccc4n3)cn12,test_scaffolds
C=CCCC(=O)Nc1nc(-c2ccc(C(C)NC(C)=O)cc2)cs1,test_scaffolds
CC(C)Cc1noc(C(C)NC(=O)C2(c3ccccc3F)CC2)n1,test_scaffolds
O=C(NC(c1ccccc1)c1ccccn1)c1ccnc(F)c1,test_scaffolds
Cc1cc(C)c(CNC(=O)NCc2ccoc2C)c(=O)[nH]1,test_scaffolds
Cc1nnc(-c2cccc(-n3c(CCCO)nc4ccccc43)c2)o1,test_scaffolds
Cc1ccc(C(N)=O)cc1-n1cnc2ccccc21,test_scaffolds
CCC1CN(C(=O)Cc2c(C)nc(-c3ccccn3)[nH]c2=O)CCO1,test_scaffolds
CCn1ncnc1C(Nc1ncnc2sc(C)c(C)c12)C1CC1,test_scaffolds
N#Cc1ccc(F)c(CN2CCC(=C3C(=O)Nc4ccccc43)CC2)c1,test_scaffolds
Cc1cccn2c(CC(=O)NCc3ccc4c(c3)OCO4)cnc12,test_scaffolds
OCCCc1nc2ccccc2n1-c1ccccc1CO,test_scaffolds
CCNS(=O)(=O)c1cccc(C(=O)N(C2CCCC2)C2CC2)c1,test_scaffolds
Cc1nc(-c2ncccn2)[nH]c(=O)c1CC(=O)N1CC(C)CC(C)C1,test_scaffolds
CCCCC1CCCC1Nc1nn2c(=O)ccnc2s1,test_scaffolds
C=C1CCN(C(=O)Cc2c(C)nc3nc(SC)nn3c2C)CC1,test_scaffolds
CCOc1ccnc(NCCCN2CCCC2=O)n1,test_scaffolds
COc1ccc(NC(=O)Cc2cccc(F)c2)cc1-n1nnnc1C,test_scaffolds
CCNc1ccnc(N2CCC(Cc3nnc(SC)n3C)CC2)n1,test_scaffolds
CC(=O)N1Cc2ccccc2CC1C(=O)NCCc1cnn(C)c1,test_scaffolds
C=CCOc1cccc(CN(CC)C(=O)C2CCCN(C(N)=O)C2)c1,test_scaffolds
OC1CCN(c2ccnc(NCCc3ccccc3Cl)n2)CC1,test_scaffolds
CCOC1CCCN(C(=O)c2ccn(-c3cccc(Cl)c3)n2)C1,test_scaffolds
CCOC1COCC1NC(=O)Cn1ccnc1-c1ccccc1,test_scaffolds
Cc1nc(C(=O)N2CCCC2c2nc(-c3ccccc3)no2)cs1,test_scaffolds
O=C(NCc1cccs1)C(c1ccccc1)N1CCCCC1=O,test_scaffolds
CCCn1ncc(C(=O)NCC(C)n2nc(C)cc2C)c1C,test_scaffolds
Cc1[nH]nc(C(N)=O)c1NC(=O)Cc1ccc(-c2ccccc2)cc1,test_scaffolds
COc1c(C)cnc(CN(C)c2nccc(N3CCC(O)C3)n2)c1C,test_scaffolds
COC(=O)C(NC(=O)Cc1ccccc1OC)c1cc(F)ccc1F,test_scaffolds
Cc1cc2c(cc1O)NC(=O)CC2c1ccnn1-c1ccccc1,test_scaffolds
COC(=O)C1CC(NC(=O)Cn2ncc3ccccc32)CN1C,test_scaffolds
CCCOCC(=O)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
Cn1nc2c(c1NC(=O)Cc1coc(-c3ccccc3)n1)CCC2,test_scaffolds
CCc1c(C)sc2ncnc(NCc3noc(COC)n3)c12,test_scaffolds
NC(=O)CN(C(=O)Cc1cccc2cccnc12)C1CCCC1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)n(C)n1,test_scaffolds
Cc1cn2nc(N3CCC(CNc4ncccc4C#N)C3)sc2n1,test_scaffolds
Cc1cc(C)c(CNC(=O)NC2CC2c2cccc(F)c2)c(=O)[nH]1,test_scaffolds
CCOc1ccc(-c2c[nH]c(-c3cccnc3OC)n2)cc1,test_scaffolds
Cc1nn(C)c(C)c1CN(C1CC1)C1Cc2ccccc2C1,test_scaffolds
CCc1cc(N(C)Cc2noc(C(C)C)n2)nc(N2CCOCC2)n1,test_scaffolds
O=C1CN(C(=O)c2ccc(OCC3CC3)cc2)c2ccccc2N1,test_scaffolds
NC(=O)CN(C(=O)Cn1cccc(C(F)(F)F)c1=O)C1CCCC1,test_scaffolds
CC(CC(=O)Nc1ccn(Cc2ccccn2)n1)n1cccc1,test_scaffolds
COCc1nc(C(=O)N2CCC(c3ccccc3)CC2)cs1,test_scaffolds
Nc1nc(NCC2OCCc3ccccc32)cc(N2CCOCC2)n1,test_scaffolds
CCc1nc(C)c(C(=O)N(C)C(C)c2ccncn2)o1,test_scaffolds
COCC(=O)Nc1cccc(-n2c(CCO)nc3c(C)cccc32)c1,test_scaffolds
Cc1cc(CN2CC(=O)N3CCC(O)CC3C2=O)c(C(F)(F)F)o1,test_scaffolds
CCOc1ccccc1CN(CC)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
Cc1cc(C(=O)NCCN(C)S(C)(=O)=O)c2ccc(F)cc2n1,test_scaffolds
COCC(=O)N1CC(c2ccccc2)OC(c2ccc(F)cc2)C1,test_scaffolds
CNC(=O)C(C)NC(=O)c1sccc1NC(=O)c1ccncc1,test_scaffolds
COc1ccc(-c2c(C)[nH]c(=O)[nH]c2=O)c(OC)c1OC,test_scaffolds
COc1cc(C)c(CN2CCN(C(=O)C(C)(C)C#N)CC2)cc1OC,test_scaffolds
CCNc1ncc(C(=O)N2CCOc3ccc(Cl)cc3C2)cn1,test_scaffolds
CCc1cnc(C)nc1N(C)CCCn1cccn1,test_scaffolds
Cc1ccccc1-c1ccc(C(=O)N2CCC3(CC2)CNC(=O)C3)cc1,test_scaffolds
CC(C)CC(=O)N1Cc2ccccc2CC1C(=O)N1CCOC(C)C1,test_scaffolds
CCOC(=O)C(c1nc(C)n[nH]1)C1CCCCC1,test_scaffolds
COc1ccc(NC(=O)N(C)CC2CCCO2)c(C(F)(F)F)c1,test_scaffolds
Cc1cc(C(C)NC(=O)N(C)CCc2ccccn2)c(C)o1,test_scaffolds
CCN(Cc1noc(C)n1)C(=O)C1CC(=O)N(CC(C)C)C1,test_scaffolds
CN1CCN2CCN(Cc3ccc(Cn4cccn4)cc3)CC2C1=O,test_scaffolds
O=C1OCCCN1CCn1cnc(-c2ccccc2)c1-c1cccnc1,test_scaffolds
COC(=O)c1cc(C(=O)N2CCC(OC)CC2)n(-c2ccccc2)n1,test_scaffolds
Cc1nc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)cs1,test_scaffolds
CCCc1nc(C)c(C(=O)N(CC(N)=O)C2CCCC2)s1,test_scaffolds
CS(=O)(=O)c1ccc(-c2ccnc(CO)c2)cc1,test_scaffolds
CCNC(=O)Cc1ccc(-n2c(CCO)nc3c(C)cccc32)cc1,test_scaffolds
CCNC(=O)Cc1ccc(-n2c(CO)nc3ccccc32)cc1,test_scaffolds
CCCc1cc(C(=O)N2CCC3(CC2)CNC(=O)C3)cs1,test_scaffolds
COc1ncnc2c1CN(CC(=O)Nc1nc(C)cs1)CC2,test_scaffolds
Cc1nc(C(C)n2cnc3ccccc32)n(-c2ccccn2)n1,test_scaffolds
COc1ncnc2c1CN(Cc1ccn(C)c(=O)c1)CC2,test_scaffolds
C=C1C2(C(=O)N3CCC(COC)C3)CCC(C2)C1(C)C,test_scaffolds
CSc1ncc(CNc2cc(N3CCOCC3)nc(N)n2)n1C,test_scaffolds
CCCc1nc(C(=O)N(C)Cc2cnc3ccccc3n2)cs1,test_scaffolds
CN(CCC#N)C(=O)CSc1ccnc2ccccc12,test_scaffolds
Cc1cccc(Cn2ncc(C)c2NC(=O)CC2CCC(=O)N2)c1,test_scaffolds
CC(C)CCC(=O)N1CCN(C(=O)c2ccnc(NC3CC3)c2)CC1,test_scaffolds
CC1Cc2cc(CN3Cc4ncccc4C3=O)ccc2O1,test_scaffolds
Cc1ccnc(C(NC(=O)CCc2scnc2C)C2CC2)c1,test_scaffolds
NC(=O)c1cc(-n2ccc(-c3cc(Cl)ccc3O)n2)cs1,test_scaffolds
CCOc1ccccc1N1CCN(C(=O)c2cc(C)nc(C)n2)CC1,test_scaffolds
OC(CN1CCOCC1)c1ccc(-c2ccc3c(c2)CCO3)cc1,test_scaffolds
O=C(NCCn1nnc2ccccc21)c1cnn(Cc2ccccc2)c1,test_scaffolds
Cn1cc(C(=O)Nc2ccc3ccccc3n2)c(-c2cccnc2)n1,test_scaffolds
CC(C)Cc1cc(C(=O)N(C)C(C)c2nccs2)n(C)n1,test_scaffolds
c1ccc2c(c1)OCCN2Cc1nnc(C2CC2)o1,test_scaffolds
Cn1nccc1C(=O)Nc1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
Cc1csc(N2CCCN(C(=O)CCN3CCCC3=O)CC2)n1,test_scaffolds
COc1cc(-c2ccc(N3CCOCC3)cc2)cc(OC)c1OC,test_scaffolds
CN(CCc1ccccc1)Cc1cc(-c2ccncc2)no1,test_scaffolds
Cc1cccc(OCCN2CCN(c3ncccc3C#N)CC2)c1C,test_scaffolds
O=C(Cn1cccn1)N(Cc1ccc2c(c1)OCCO2)C1CCCC1,test_scaffolds
CS(=O)(=O)NCCCOc1cccc2cccnc12,test_scaffolds
Cc1cc(-n2nc(CCc3ccccc3)nc2C(C)O)ccn1,test_scaffolds
CC(NC(=O)Nc1cccc(OC(F)(F)F)c1)C(=O)N1CCCC1,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccc(-n2cnc3ccccc32)nc1,test_scaffolds
CCn1c(COc2ccc(OC)cc2C(N)=O)nc2cc(F)ccc21,test_scaffolds
COc1cccc(C(=O)NCCc2nc(C3CC3)n[nH]2)c1,test_scaffolds
Cc1nc(SCCC(=O)Nc2ccccc2)c2ccccc2n1,test_scaffolds
CCc1nc(CN(C)c2ncnc3sc(C)c(C)c23)no1,test_scaffolds
O=C(NCCc1ccccc1Cl)NC(CO)Cc1ccccc1,test_scaffolds
CC1CCCC(C)N1C(=O)c1cccc2nccnc12,test_scaffolds
O=C(Cc1csc(-c2nc[nH]n2)n1)N(Cc1ccsc1)C1CC1,test_scaffolds
NC(=O)C(c1ccccc1)N1CCC(=C2C(=O)Nc3ccccc32)CC1,test_scaffolds
COC(=O)c1sccc1NC(=O)C1CCCN(C(=O)OC)C1,test_scaffolds
NC(=O)C1Cc2ccccc2N(C(=O)c2cccc(C(F)(F)F)c2)C1,test_scaffolds
O=C(OCc1ccc(F)cc1)C(c1ccccc1)N1CCC(O)CC1,test_scaffolds
Fc1cnccc1-c1nc(C2CC2)nn1-c1ccccn1,test_scaffolds
CC1CN(CC2CCCN2C(=O)c2cc3ccccc3[nH]2)CC(C)O1,test_scaffolds
NC(=O)c1cncc(-n2ccc(-c3cnccn3)n2)c1,test_scaffolds
Cc1nc(NC(c2cccnc2)C(C)C)cc(C(C)C)n1,test_scaffolds
C#CCN(CC=C)C(=O)c1cc2n(n1)CCN(Cc1ccccc1)C2,test_scaffolds
O=C(CN1CCCCCC1=O)Nc1cnccc1Oc1ccccc1,test_scaffolds
O=C(NCCc1[nH]nc2c1CCCC2)c1ccc(C2CCCO2)s1,test_scaffolds
COc1ccc(-n2nc(C3CC3)nc2CCn2cnnn2)cc1,test_scaffolds
COc1ccnc(N2CCN(C(=O)C3CC(=O)N(C(C)C)C3)CC2)n1,test_scaffolds
COc1ccnc(N2CCN(C(=O)c3cncnc3C(C)C)CC2)n1,test_scaffolds
O=C(CCN1CCNC(=O)C1c1cccc(F)c1)Nc1nccs1,test_scaffolds
Cc1cccc2c1nc(CCO)n2-c1ccc(OCCO)cc1,test_scaffolds
O=C1CC(c2nccs2)c2ccc(N3CCOC3=O)cc2N1,test_scaffolds
Cc1cc(-c2c(-c3ccccc3)ncn2Cc2cccnc2)oc1C,test_scaffolds
CS(=O)c1ccc(C(=O)N2CCCC2c2ccccc2Cl)cc1,test_scaffolds
CC(C)c1nc(Cc2cccnc2)n(-c2ccc(Cl)cc2)n1,test_scaffolds
Cc1nc(CCNC(=O)CCc2c(C)nn(C)c2C)nc2c1CCC2,test_scaffolds
Cc1cc(-n2ccc(-c3cccnc3)n2)ccc1OCC(N)=O,test_scaffolds
Cc1ccccc1SCC(=O)N1CCC2(CC1)CNC(=O)C2,test_scaffolds
CCn1ncc(C(=O)N(Cc2ccccn2)CC2CCCO2)c1C,test_scaffolds
Cc1cnccc1-n1nc(C(C)C)nc1CCc1cnccn1,test_scaffolds
COc1ccc(OC)c(CC(=O)N2CCn3c(C(N)=O)cnc3C2)c1,test_scaffolds
COc1cc(N(C)CCCn2nc(C)cc2C)ncn1,test_scaffolds
CCNc1ccnc(NCCn2nc(C)c(C)c2C)n1,test_scaffolds
COCC(NC(=O)c1ccccc1N1CCOCC1)c1ccnn1C,test_scaffolds
O=C(CNCc1ccc(Cl)cc1)NCc1ccccc1F,test_scaffolds
COc1ccc(-n2cnc3ccccc32)cc1CO,test_scaffolds
CCCn1cnnc1CNC(=O)c1cccc(-n2nc(C)cc2C)c1,test_scaffolds
CCNc1ncc(C(=O)N(C)C(C)c2ccc3c(c2)OCCO3)cn1,test_scaffolds
Cc1noc(C)c1-c1nc(CC(C)C)nn1-c1ccc2c(c1)OCO2,test_scaffolds
CCCCC(c1cccnc1)N(C)C(=O)c1cc(=O)n(C)c(=O)n1C,test_scaffolds
Cc1ncsc1CCC(=O)N1CCN2CCNC(=O)C2C1,test_scaffolds
Cc1cccc(OCc2nc(C3CC3)nn2-c2ccccn2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCC3(CC2)CNC(=O)C3)c2ccccc12,test_scaffolds
CCOc1ccc(CN2CCN(c3nccc4occc34)CC2)cn1,test_scaffolds
C=CCN1CC(C(=O)NCc2ccc(N3CCCC3=O)cc2)CC1=O,test_scaffolds
CCc1ccc(CN(C)C(=O)c2cnc(-c3cccnc3)nc2)nc1,test_scaffolds
COc1ccc(C2(Cn3cnnc3)CCCC2)cc1,test_scaffolds
Cc1cc2c(cc1O)NC(=O)CC2c1ccc2cccc(O)c2n1,test_scaffolds
CC(=O)Nc1ccc(-c2ccc(C)cc2-n2nc(C)cc2C)cn1,test_scaffolds
CC1(C)CNC(=O)c2nc(-c3ccncc3)[nH]c2C1,test_scaffolds
O=C1CC2(CCN(C(=O)C3(c4ccccc4F)CC3)CC2)CN1,test_scaffolds
CCCn1ncc(C(=O)N(C)Cc2snnc2C)c1C,test_scaffolds
Cc1ccc2oc(=O)n(CCC(=O)N3C4CCC3CC(=O)NC4)c2c1,test_scaffolds
CCCn1cc(C(=O)N2CCC2c2cccc(OC)c2)c(C)n1,test_scaffolds
CC(C)c1cc(C(=O)N(C)CCC2CCCCO2)n(C)n1,test_scaffolds
CC(=O)Nc1cccc(-n2nnnc2SCC2(O)CCCCC2)c1,test_scaffolds
O=S(=O)(c1cccnc1)N1CCN(CC2(O)CCCCC2)CC1,test_scaffolds
Cn1cc(CC(=O)NCc2ccc(O)cc2)c2ccccc21,test_scaffolds
Cc1noc(C)c1CNC(=O)Cc1c[nH]c2ccccc12,test_scaffolds
Cc1nccc(C(=O)N2CCNC(=O)CC2c2ccccc2)n1,test_scaffolds
Cc1csc(-c2ccc(C(=O)N(C)CCN3CCOCC3)cc2)n1,test_scaffolds
CC(C)c1nnc2n1CC(NC(=O)CCc1ccc(C#N)cc1)CC2,test_scaffolds
CCNC(=O)CN(C)C(=O)c1c(-n2c(C)ccc2C)sc(C)c1C,test_scaffolds
O=C(NCCCNC(=O)c1ccc2c(c1)OCO2)c1cccc(O)c1,test_scaffolds
CCC(OC)C(=O)N=c1[nH]c2ccccc2n1-c1ccccc1,test_scaffolds
Cc1nn(C)c2sc(C(=O)Nc3ccc4ncccc4c3)cc12,test_scaffolds
CCn1c(CNS(=O)(=O)c2c(C)noc2C)nc2ccccc21,test_scaffolds
C=CCN(Cc1ccc(C#N)cc1)C(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
Cc1ccn2ncc(C(=O)NCc3ccc(Cn4cccn4)cc3)c2n1,test_scaffolds
CCN(Cc1cccc2c1OCCO2)C(=O)CCc1ccco1,test_scaffolds
CC(C)(C)c1csc(C2CN(CCC#N)CCO2)n1,test_scaffolds
CC(CN1CCOCC1)N(Cc1ccccc1)C(=O)c1ccon1,test_scaffolds
O=C(NCC1CCCC1)N1CCN(C(=O)N2CCCCC2)CC1,test_scaffolds
CC(C)(C)OC(=O)NCC(=O)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
O=C(NCc1[nH]ncc1Br)c1cc(Cl)ccc1Cl,test_scaffolds
CCOCCCn1c(=NC(=O)c2cnc(C)cn2)[nH]c2ccccc21,test_scaffolds
CCOCc1ccccc1CNC(=O)NCc1c(C)cc(C)[nH]c1=O,test_scaffolds
Cc1ccc(CNC(=O)NC(C)c2ccc(NC(N)=O)cc2)cc1F,test_scaffolds
Cc1cc(C)c(CNC(=O)NCc2ccc(F)cc2)c(=O)[nH]1,test_scaffolds
COCc1cccc(CNC(=O)NCc2c(C)cc(C)[nH]c2=O)c1,test_scaffolds
Cc1cc(C)c(CNC(=O)N(C)Cc2cccc(C#N)c2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)Nc2n[nH]c(-c3cccc4ccccc34)n2)c(=O)[nH]1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)NC1c2ccccc2CC1O,test_scaffolds
COc1cc(-c2ccccc2)sc1C(=O)N(C)CC(N)=O,test_scaffolds
CCCNC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
c1cc(CNCC2(c3ccc4c(c3)OCO4)CCOCC2)ccn1,test_scaffolds
O=C(NCc1ccc(O)cc1)c1csc(-c2ccccn2)n1,test_scaffolds
CCCNC(=O)COC(=O)c1ccc2cccnc2c1N,test_scaffolds
Cc1cc(C(=O)Nc2cc(C(C)(C)C)nn2-c2ccccn2)on1,test_scaffolds
CCOCCCn1c(=NC(=O)c2cc(C)on2)[nH]c2ccccc21,test_scaffolds
O=C(Cn1ccc2occc2c1=O)Nc1ccc(OC(F)F)cc1,test_scaffolds
Cc1cc(C)cc(NC(=O)Cn2ccc3occc3c2=O)c1,test_scaffolds
CS(=O)(=O)c1ccc(-c2csc(-c3ccccc3O)n2)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)Cn2ccc3occc3c2=O)cc1,test_scaffolds
Cc1ccc(O)c(S(=O)(=O)N2c3ccccc3CC2C(N)=O)c1,test_scaffolds
CS(=O)(=O)c1ccc(-c2csc(-c3cccc(O)c3)n2)cc1,test_scaffolds
O=C(NCCCc1nc(-c2ccncc2)cs1)Nc1ccccc1,test_scaffolds
CC1(C)COCCN1C(=O)CCc1nc(-c2ccccn2)no1,test_scaffolds
COc1ccc(OC)c(-c2csc(NCC(F)(F)F)n2)c1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)N(C)CC2CCCO2)c1,test_scaffolds
Cc1nccc(C(=O)NC(C)c2ccc3c(c2)CCC(=O)N3)n1,test_scaffolds
O=C(c1ccc2[nH]cnc2c1)N1CCN(C(=O)c2ccc[nH]2)CC1,test_scaffolds
COC(=O)C1CCCN1C(=O)c1cc(Cl)c2c(c1)OCCCO2,test_scaffolds
Cc1csc(C2CN(Cc3nnnn3-c3ccccc3)CCO2)n1,test_scaffolds
CCNC(=O)Nc1cccc(F)c1C(=O)NC(C)Cn1cccn1,test_scaffolds
CC(C)CNC(=O)c1ccc(NC(=O)N(C)CC2CCCO2)cc1,test_scaffolds
CC(CNC(=O)Nc1cnn(CC(N)=O)c1)N1CCOCC1,test_scaffolds
Cc1ccc(C(=O)N2CCCc3cc(C(=O)N(C)C)ccc32)cc1F,test_scaffolds
N#CCCn1ncc2c(NCCNc3cnccn3)ncnc21,test_scaffolds
CN(c1ncnc2c1cnn2CCC#N)C1CCc2ccccc21,test_scaffolds
Cc1ccc(C)n1-c1c(C(=O)NCCc2cccnc2)cnn1C,test_scaffolds
O=C(Nc1cn[nH]c1)c1nnn(-c2ccc(F)cc2)c1C(F)(F)F,test_scaffolds
Cc1ccc(C)c(C(C)NC(=O)C2CCCN(C(=O)C3CC3)C2)c1,test_scaffolds
N#CCCn1ncc2c(NC3CCc4ccccc43)ncnc21,test_scaffolds
Cc1cccc(C(C)(C)CNC(=O)CSc2nncn2C(C)C)c1,test_scaffolds
CC(NC(=O)c1sccc1NC(=O)c1ccncc1)C(N)=O,test_scaffolds
C#CCNC(=O)NCC1(c2ccccc2OC)CCCC1,test_scaffolds
Cc1cc(C)c(CNC(=O)N(Cc2cccs2)C2CC2)c(=O)[nH]1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ccc(OCC#N)cc2)CC1,test_scaffolds
Cc1noc(C)c1CNC(=O)C1CCCCN1S(C)(=O)=O,test_scaffolds
CCCN(CCO)C(=O)Nc1cccc2cccnc12,test_scaffolds
Cc1ccn2cc(C(=O)Nc3ccc[nH]c3=O)nc2c1,test_scaffolds
COc1ccc(C)cc1CC(=O)N(CC(N)=O)C1CCCC1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2c[nH]c(C(N)=O)c2)c(=O)[nH]1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)Cc3ccc(F)cc3)n[nH]2)cc1,test_scaffolds
Cc1noc(C)c1CNC(=O)c1ccc(-c2ccccc2)[nH]c1=O,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3c(C)noc3C)CC2)no1,test_scaffolds
COc1ccccc1S(=O)(=O)CC(=O)N1CCc2ccccc21,test_scaffolds
CN(CC(N)=O)C(=O)c1nn(-c2ccccc2Cl)c2c1CCCC2,test_scaffolds
NC(=O)c1cccc(CCNC(=O)NCCc2cccc(Cl)c2)c1,test_scaffolds
COc1ccc2cc(C(=O)N(C)CC(=O)NC(C)(C)C)c(C)nc2c1,test_scaffolds
CCOC1CCN(C(=O)c2cc3ccccc3[nH]c2=O)CC1,test_scaffolds
NC(=O)CCN(Cc1ccccc1)C(=O)c1ccn(-c2ccccc2)n1,test_scaffolds
O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)N1CCOC2CCCC21,test_scaffolds
CSc1ccc(C(=O)Nc2cc(NC(=O)C3CC3)ccc2C)cn1,test_scaffolds
COC(=O)C(C)(NC(=O)Cc1c[nH]c2ccccc12)c1ccccc1,test_scaffolds
Cc1nccn1Cc1ccc(NC(=O)c2cc3ccccc3o2)cc1,test_scaffolds
Cc1cccc(S(=O)(=O)CC(=O)N(C)CC(=O)NC2CC2)c1,test_scaffolds
NC(=O)c1cc(Cl)ccc1NCc1nc(-c2cccs2)no1,test_scaffolds
Cc1ccc(OCC(=O)NC(C#N)c2cnn(-c3ccccc3)c2)cc1,test_scaffolds
COCCn1cc(NC(=O)Nc2ccc(Cl)cc2C)cn1,test_scaffolds
Cc1cc(C)n(CCCN(C)c2cc(N(C)C)ncn2)n1,test_scaffolds
CN1CC(N2Cc3ncccc3C2=O)c2sccc2S1(=O)=O,test_scaffolds
CS(=O)(=O)c1ccc(-n2c(CCCO)nc3ccccc32)cc1,test_scaffolds
O=C(c1c[nH]c(=O)cn1)N1CCn2nc(C(=O)N3CCCC3)cc2C1,test_scaffolds
Cc1cc(C)c(CNc2cc(C(C)C)nc(C)n2)cn1,test_scaffolds
O=c1ccn(CCc2nc(Cc3ccccc3)n[nH]2)c(=O)[nH]1,test_scaffolds
CCCn1ncc(C(=O)N(C)Cc2nc(-c3cccnc3)no2)c1C,test_scaffolds
CCc1c(C)nn(CCNc2nc(C)cc(C)n2)c1C,test_scaffolds
O=c1[nH]nc(Cc2ccccc2)n1-c1ccc2c(c1)OCO2,test_scaffolds
O=C1NCC(=O)N2CCN(C(=O)Cn3ncc4ccccc43)CC12,test_scaffolds
O=C1CC(c2ccsc2)c2cc3cn[nH]c3cc2N1,test_scaffolds
Cn1ccn2ncc(C(=O)NCc3ccc(N4CCCC4=O)cc3)c12,test_scaffolds
CCN(CC)c1cc(N2CCN(C(=O)c3nc[nH]n3)CC2)nc(N)n1,test_scaffolds
CNC(=O)c1ccc(CNc2ncc(F)c(N3CCCC3)n2)o1,test_scaffolds
COc1cc(-c2n[nH]c(=O)n2CCc2ccccc2F)ccc1O,test_scaffolds
c1cc2c(cc1-n1nc(C3CC3)nc1-c1cc(C3CC3)on1)OCO2,test_scaffolds
CCCn1cnnc1CNC(=O)c1ccc(-n2nc(C)cc2C)cc1,test_scaffolds
Cc1ccsc1CN(C)c1cc(N(C)C)ncn1,test_scaffolds
Cc1nc(N2CCCC2)nc(-c2ccc(F)c(CO)c2)c1C,test_scaffolds
Cc1cnccc1CN(C)c1ncnc2sc(C)c(C)c12,test_scaffolds
O=C(CSc1ncn[nH]1)N(Cc1ccsc1)CC1CCCO1,test_scaffolds
Cc1ccncc1C(=O)N1CCN2C(=O)CNC(=O)C2C1,test_scaffolds
Cc1ccc2nc3c(n2c1)C(c1coc(C(C)C)n1)CC(=O)NC3,test_scaffolds
Cc1cnc(C)c(N2CCN(Cc3ccc(C)c(C)c3)CC2)n1,test_scaffolds
COc1ccccc1CCc1nc(C2CC2)nn1-c1ccccn1,test_scaffolds
Cc1cccn2c(CC(=O)NCC(C)Oc3cccnc3)cnc12,test_scaffolds
CCc1cc(NCCCN2CCCC2=O)nc(N2CCOCC2)n1,test_scaffolds
COc1cc(-n2ncc3cccnc32)ccc1NC(C)=O,test_scaffolds
Cc1ccccc1-n1cc(CNC(=O)C2CC(=O)N(C3CC3)C2)cn1,test_scaffolds
Cc1ccc(C(=O)NCc2cc(=O)[nH]cn2)cc1NC(=O)C1CC1,test_scaffolds
CCOc1ccc(-n2cnc3ccccc32)cc1C(N)=O,test_scaffolds
CNc1ncccc1C(=O)N1CCCC2(C=Cc3ccccc3O2)CC1,test_scaffolds
COC(=O)c1ccc(NC(=O)N2CCN3C(=O)CNC(=O)C3C2)cc1,test_scaffolds
CCc1ccc(-c2c(-c3ccccc3)ncn2CC(C)n2cncn2)o1,test_scaffolds
CCOc1ncccc1CNC(=O)C(C)(C)NC(=O)c1cccs1,test_scaffolds
COCCc1noc(CN(C)c2nc(C)cc(C)n2)n1,test_scaffolds
Cc1cc2c(cc1N1CCCC1=O)NC(=O)CC2c1ccncc1F,test_scaffolds
Cc1cccn2c(CC(=O)NCc3cn4c(n3)SCC4)cnc12,test_scaffolds
CC(=Cc1ccco1)C1CC(=O)Nc2c1c(C1CC1)nn2C,test_scaffolds
Cc1cc(C)n(Cc2ccc(C(=O)N(C)C(C)c3ccon3)cc2)n1,test_scaffolds
CCNC(=O)c1cccc(-n2c(CCCO)nc3ccccc32)c1,test_scaffolds
NC(=O)c1c(F)cccc1-n1ncc2cccnc21,test_scaffolds
Cc1cccn2c(CC(=O)N3CCn4nc(C#N)cc4C3)cnc12,test_scaffolds
CC1CNC(=O)CCN1Cc1ccnc2ccccc12,test_scaffolds
CC(Oc1cccc(-n2cnc3ccccc32)c1)C(N)=O,test_scaffolds
COCC(=O)Nc1cccc(-n2ccc(-c3cccnc3)n2)c1,test_scaffolds
Cc1nc(C2(NC(=O)NCc3ccc(Cl)cc3)CCCC2)no1,test_scaffolds
O=C(NCc1ccccn1)NCc1nc(Cc2ccccc2)no1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1,test_scaffolds
CN(C)C(=O)c1ccc2c(c1)CCCN2C(=O)c1cc(F)cc(F)c1,test_scaffolds
Cc1cccnc1CC(C)N(C)C(=O)c1ccc(-n2cnnn2)cc1,test_scaffolds
CC(C)CC1CC(NC(=O)c2ccccc2)CC(c2cccnc2)O1,test_scaffolds
COCC1CCCC1n1cnc(-c2ccccc2)c1-c1ccncc1,test_scaffolds
CCc1nnc(NC(=O)c2cc3ccccc3c(OC)n2)s1,test_scaffolds
NC(=O)CNC(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
Cc1csc(CNC(=O)NCc2ccc(F)c(Cl)c2)n1,test_scaffolds
O=S(=O)(Cc1cc(-c2ccc(F)cc2)no1)NCc1cccnc1,test_scaffolds
CC(Oc1ccc2c(c1)OCO2)c1nc(Cc2ccccc2)n[nH]1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(C)c3ccc(Cl)cc3)CC2)on1,test_scaffolds
Cc1nc(CCNC(=O)C2CC(=O)N(CC(C)C)C2)nc2c1CCC2,test_scaffolds
Cc1csc(N2CCN(Cc3noc(-c4ccoc4)n3)CC2)n1,test_scaffolds
CC(C)C(Oc1ccccc1C#N)C(=O)N1CCC(CC(N)=O)CC1,test_scaffolds
C=CCC1CC=CC(c2ccccc2)N1C(=O)c1ccc(=O)n(C)c1,test_scaffolds
COC(=O)CC1C(=O)NCCN1C(=O)C1(c2ccccc2F)CC1,test_scaffolds
COCc1nc(C(=O)N2CCCC2c2cc(C)no2)cs1,test_scaffolds
C=C(C)COc1ccccc1CN1CCN2CCNC(=O)C2C1,test_scaffolds
O=C(C1CC1c1ccco1)N1CCN(c2nccs2)CC1,test_scaffolds
O=C(c1ccc(-n2ccnc2-c2ccccn2)o1)N1CCOCC1,test_scaffolds
CC1CCC(C(N)=O)CN1C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
O=C(NC1CC1)c1cc2n(n1)CCCN(c1ccc3ccccc3n1)C2,test_scaffolds
COc1ccc(N(C(=O)c2ccnc(C)n2)C(C)C2CC2)cc1,test_scaffolds
CN(Cc1ccccn1)C(=O)COc1ccc2oc3ccccc3c2c1,test_scaffolds
CCCOCC(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
Cc1nnc2n1CC(NC(=O)Cn1cnc3ccccc3c1=O)CC2,test_scaffolds
COCC1CCCN1C(=O)c1cc(CC(C)C)on1,test_scaffolds
CC(C)c1nc(Cn2nnnc2N)n(-c2ccc3c(c2)OCCO3)n1,test_scaffolds
O=C1COc2c(cccc2C(=O)N2CCc3sccc3C2)N1,test_scaffolds
Oc1cc(-n2ccc(-c3cccnc3)n2)cc(F)c1F,test_scaffolds
CC(Oc1cccc(-n2ccc(-c3cccnc3)n2)c1)C(N)=O,test_scaffolds
O=C(CCn1cncn1)N1CCCC1c1ccc(Cl)c(Cl)c1,test_scaffolds
CC(C1CC1)N(C)C(=O)NCCC(=O)NC1CCCC1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)Cc3ccccc3F)n[nH]2)cc1,test_scaffolds
CNc1cc(C(=O)N(C)Cc2cnn(-c3ccccc3C)c2)ccn1,test_scaffolds
COc1cccnc1NC(=O)Cc1cc(Cl)c2c(c1)OCCCO2,test_scaffolds
Cc1cccc(OCC(=O)NC(C#N)c2cnn(-c3ccccc3)c2)c1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)Cc3cccc(F)c3)n[nH]2)cc1,test_scaffolds
N#Cc1ccccc1NC(=O)NC1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cc1ncc(C(=O)N(C)S(=O)(=O)Cc2ccccc2)s1,test_scaffolds
CCOc1ncccc1C(=O)N1CCC(Nc2ccc(C)cc2)CC1,test_scaffolds
Cc1nn(C)c(C)c1C(C)C(=O)N(C)C(C)c1ccc(F)c(F)c1,test_scaffolds
COc1ccc(C(C)=O)c(OCc2noc(C(C)C)n2)c1,test_scaffolds
CCS(=O)(=O)c1ccc(C(=O)N(C)CCCc2ccccc2)cc1,test_scaffolds
COCC1(C(=O)N2CC=C(n3c(=O)[nH]c4ccccc43)CC2)CCC1,test_scaffolds
CCCn1ncc(C(=O)NCc2nnc(-c3ccccc3)o2)c1C,test_scaffolds
CC(C)Cc1cc(CN2Cc3ncccc3C2=O)on1,test_scaffolds
Cc1cc(C)c(CNC(=O)NC2CC2c2ccc(F)cc2)c(=O)[nH]1,test_scaffolds
CC(C)c1ncncc1C(=O)N1CCN(c2ccc(Cl)cn2)CC1,test_scaffolds
N#Cc1ccc(NC2CCCN(c3ncccn3)C2)c(F)c1,test_scaffolds
CC(=O)NC(C)c1ccc(-n2c(CCCO)nc3ccccc32)cc1,test_scaffolds
CC(Oc1ccc(-n2cnc3ccccc32)cc1)C(N)=O,test_scaffolds
CC1(C)CN(C(=O)NCCC(=O)NC2CCCC2)CCO1,test_scaffolds
CC1CCN(C(=O)C2CCN(C(=O)c3ccccn3)CC2)CC1,test_scaffolds
COC(=O)C1CC(O)CCN1CC(c1ccccc1)c1ccccc1,test_scaffolds
Cc1nn(C)c(C)c1CCNC(=O)NCCC(=O)NC1CCCC1,test_scaffolds
Cc1cc2ncn(-c3ccc(OCC(N)=O)cc3)c2cc1C,test_scaffolds
Cc1cc(C)n(CC2(CNc3nccc(N4CCC(O)C4)n3)CC2)n1,test_scaffolds
Cc1c(-c2nc3c([nH]2)CCCNC3=O)oc2ccccc12,test_scaffolds
O=C1c2cccnc2CN1Cc1csc(N2CCCC2)n1,test_scaffolds
CNC(=O)CC(C)N(C)C(=O)c1cc(C)nc2c(C)cc(C)cc12,test_scaffolds
C=Cn1cc(CN2CCN3CCNC(=O)C3C2)cn1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)Nc1ccnn1CC1CCOC1,test_scaffolds
NC(=O)C1(CNC(=O)C2CC(c3ccccc3)C2)CCOCC1,test_scaffolds
N#CCCn1ncc2c(N3CCN(Cc4ccncc4)CC3)ncnc21,test_scaffolds
CC(CCc1ccco1)NC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O,test_scaffolds
CC(C)Cc1nc2c3ccccc3n(CC#N)c(=O)n2n1,test_scaffolds
COC(=O)c1cccc(C2CC(=O)Nc3cc(O)c(C)cc32)n1,test_scaffolds
Cc1noc2ncc(C(=O)NC(C)C(=O)NC3CCCC3)cc12,test_scaffolds
O=C(Nc1ccc(C(=O)N2CCc3ccccc32)cc1)c1cccnc1,test_scaffolds
CN(C(=O)Nc1ccccc1C(F)(F)F)C1CC1,test_scaffolds
COc1ccc(C)c2c1N(C(=O)c1cccc(NC(C)=O)c1)CCC2,test_scaffolds
Cc1cc(C)n(CC(C)Nc2ncnc3sc4c(c23)CCNC4)n1,test_scaffolds
CCOC(=O)CC(C)NC(=O)c1cnn2ccn(C)c12,test_scaffolds
O=C(Cc1ccccc1O)NC1CCc2ccccc21,test_scaffolds
CCc1nc(CCNC(=O)c2[nH]c(C)c(C(C)=O)c2CC)sc1C,test_scaffolds
COCC(=O)Nc1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
CC(C)c1[nH]nc2c1C(c1cccc3nonc13)CC(=O)N2,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)c3cc(Cl)ccc3O)CC2)o1,test_scaffolds
Cc1c(C(C)NC(=O)Cc2ccccc2O)cnn1C,test_scaffolds
Cn1nnnc1N1CCC(NC(=O)c2csc3c2CCCC3)CC1,test_scaffolds
NC(=O)CN(C(=O)c1cnn(-c2ccc(Cl)cc2)c1)C1CCCC1,test_scaffolds
CN(C(=O)Cc1ccccc1O)C1CCc2ccccc21,test_scaffolds
Cc1ccc(C(=O)NCc2ccc(C)n2C)c(=O)[nH]1,test_scaffolds
CCc1nc(CN(C)C(=O)CNC(=O)Cc2ccccc2)cs1,test_scaffolds
CN(CC(=O)N1CCCC1)C(=O)c1cccnc1N1CCCCC1,test_scaffolds
Cc1cc(C)c(CNC(=O)NCCN2CCOCC2)c(=O)[nH]1,test_scaffolds
CC1CN(C(=O)c2ccc(Oc3ccc(C(N)=O)cc3)cc2)CCO1,test_scaffolds
O=C(C1CC(c2ccccc2)C1)N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1ccc(-c2nnc(CN3CCN(CC(C)O)CC3)o2)cc1,test_scaffolds
CC1CN(S(=O)(=O)N2CCCCC2)CC(C)O1,test_scaffolds
CCOCCCn1c(=NC(=O)c2ccnc(C)n2)[nH]c2ccccc21,test_scaffolds
CNC(=O)c1ccc(NC(=O)N(C)CC2CCCO2)cc1,test_scaffolds
N#CCCn1ncc2c(NCC3CCOC3)ncnc21,test_scaffolds
CCCn1nnnc1CN1CCOC(c2nc(C)cs2)C1,test_scaffolds
CC(NC(=O)Nc1ccc(OC(F)F)cc1)C(=O)N1CCCC1,test_scaffolds
CCC(C)C(=O)N1Cc2ccccc2CC1C(=O)N1CCN(C)CC1,test_scaffolds
CC1(C(=O)N2CCN(Cc3ccccn3)CC2)CCCC1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NC(=O)N(CCO)C1CC1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2cncn2-c2ccc(F)cc2)C1,test_scaffolds
CCCCNC(=O)C1CCCN1c1ncnc2sccc12,test_scaffolds
Cc1ncc(C(=O)NCCc2ccc(-n3cccn3)cc2)s1,test_scaffolds
O=C(Nc1ccc(Sc2nncs2)cc1)c1ccncc1,test_scaffolds
Cc1cnn(-c2ccc(C(=O)N3CCN(CC(N)=O)CC3)cc2)c1,test_scaffolds
COc1nc(C(=O)Nc2nnc(C(F)F)s2)cc2ccccc12,test_scaffolds
CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1,test_scaffolds
Cc1nc2ccc(NC(=O)Cc3c(C)nn(C(F)F)c3C)cc2o1,test_scaffolds
CC(NC(=O)Cc1csc(Cc2ccc(F)cc2)n1)C1CCCO1,test_scaffolds
CCCOCC(=O)Nc1nc(-c2c(F)cccc2F)cs1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NC(=O)NC1CCC(O)CC1,test_scaffolds
O=C(NCc1nc(-c2ccccc2)n[nH]1)Nc1cn[nH]c1,test_scaffolds
CC(=O)c1cccc(NC(=O)N(Cc2ccccc2)Cc2cc[nH]n2)c1,test_scaffolds
COc1cc(NC(=O)NC2CCC(O)CC2)cc(OC)c1OC,test_scaffolds
CC(=O)c1sc(C2(NC(=O)OC(C)(C)C)CCCC2)nc1C,test_scaffolds
Cn1c(SCc2cn3cc(Cl)cc(Cl)c3n2)n[nH]c1=O,test_scaffolds
N#CC1CN(C(=O)c2ccc(-c3ccc(F)cc3)s2)CCO1,test_scaffolds
Cn1c(=O)n(CCC(=O)NC2CCOCC2)c2ccccc21,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)N(C)C1CCCCCC1,test_scaffolds
NC(=O)CN(C(=O)c1ccc(=O)n(-c2ccccc2)n1)C1CCCC1,test_scaffolds
COCc1ccccc1CNC(=O)NCc1c(C)cc(C)[nH]c1=O,test_scaffolds
Cn1cc(CC(=O)NC(C#N)c2ccc(F)cc2F)c2ccccc21,test_scaffolds
Cc1nc(C2(NCc3nnnn3C3CC3)CCCCC2)no1,test_scaffolds
O=C(Nc1cccc(COCc2ccco2)c1)N1CCCC1CO,test_scaffolds
O=C(NCCN1CCOCC1)Nc1ccc2c(c1)CCC2,test_scaffolds
Cc1ccc(C(=O)NCCC2C(=O)Nc3ccccc32)c(=O)[nH]1,test_scaffolds
CC(O)CN1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1,test_scaffolds
Cc1cc(C)c(CNC(=O)NC(C2CC2)C2CC2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(C#N)C3CCCCC3)CC2)c(=O)[nH]1,test_scaffolds
Cn1cccc1C1CCCN1C(=O)Nc1cccc2cnccc12,test_scaffolds
COc1ccc(OC)c(C(O)CNc2ncccn2)c1,test_scaffolds
Cc1sc(-n2c(C)ccc2C)c(C(=O)N(C)CC(C)C#N)c1C,test_scaffolds
Cc1cc(C(=O)N2CCC(NS(C)(=O)=O)CC2)n(C)n1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccc(OC(F)F)cc1,test_scaffolds
COc1ccnc(N2CCN(C(C)c3nnc(C)o3)CC2)n1,test_scaffolds
CCn1c(C(=O)NCc2c(C)noc2C)cc2ccccc21,test_scaffolds
O=C(Nc1ccc(-c2ccccc2)cn1)C1CC(=O)N(C2CC2)C1,test_scaffolds
CC(=O)NC1CCCN(C(=O)Nc2ccccc2N2CCCCC2)C1,test_scaffolds
CC(C)CCc1noc(Cn2nnc3ccccc3c2=O)n1,test_scaffolds
CC(C)N(C(=O)C1CCN(C(=O)COc2ccccc2)CC1)C(C)C,test_scaffolds
CCN(CCNC(=O)NCc1cnn(C)c1)c1cccc(C)c1,test_scaffolds
Cc1cc(CN2CCN(C(=O)C(C(C)C)n3cncn3)CC2)no1,test_scaffolds
COc1cc(CNC(=O)NCc2c(C)cc(C)[nH]c2=O)ccc1C,test_scaffolds
Cc1nn(C)c2ncc(S(=O)(=O)NC(C)c3ccc(F)cc3)cc12,test_scaffolds
Cc1nc(COC(=O)c2cnc(-c3ccccc3Cl)s2)no1,test_scaffolds
COC(=O)c1cc(C(=O)N2CCc3ccccc32)n(-c2ccccc2)n1,test_scaffolds
Cc1cn2nc(N3CCCC3c3nnc4n3CCCCC4)sc2n1,test_scaffolds
Cc1ccc(F)cc1C(=O)N1CCCc2cc(C(=O)N(C)C)ccc21,test_scaffolds
Cc1csc(NC(=O)c2[nH]nc(C(C)C)c2Br)n1,test_scaffolds
CN(Cc1ccncc1)S(=O)(=O)Cc1ccc(F)cc1,test_scaffolds
Cc1nn(C(F)F)c(C)c1CC(=O)Nc1cccc(N2CCCC2)c1,test_scaffolds
CNC(=O)c1ccc(C)c(NC(=O)c2cc3ccccc3c(OC)n2)c1,test_scaffolds
N#Cc1cnc(N2CCC(C(=O)Nc3ccccn3)CC2)c(Cl)c1,test_scaffolds
CC1CN(C(=O)COc2nc(-c3ccccc3Cl)no2)CCO1,test_scaffolds
Cc1cc[nH]c(=NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)c1,test_scaffolds
COc1ccc(C)cc1CNC(=O)NCc1c(C)cc(C)[nH]c1=O,test_scaffolds
CCN(Cc1cccc2c1OCO2)C(=O)Nc1cn[nH]c1,test_scaffolds
CN(CCCc1cc(-c2ccccc2)no1)C(=O)Nc1ccncc1,test_scaffolds
OC(CNCc1cccc2c1OCO2)c1ccc(F)cc1F,test_scaffolds
CC(C)c1cc(C(=O)N2CCC(N3CCNC3=O)CC2)n[nH]1,test_scaffolds
CCOc1cccc(CNC(=O)NCc2c(C)cc(C)[nH]c2=O)c1,test_scaffolds
COCc1ccc(CNC(=O)NCc2c(C)cc(C)[nH]c2=O)cc1,test_scaffolds
CCCCc1nc2c3ccccc3n(CC#N)c(=O)n2n1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3cc(C)on3)CC2)c(=O)[nH]1,test_scaffolds
Cc1nn(C)c(N2CCOCC2)c1CNC1COc2ccccc2C1,test_scaffolds
COc1ccccc1CC1CCCN1C(=O)C1CCCO1,test_scaffolds
CC1(C)CN(C(=O)CCc2nc(-c3ccccn3)no2)CCO1,test_scaffolds
COCCCN1CCOC(c2nc(C(C)(C)C)cs2)C1,test_scaffolds
O=C(NCc1nc(C2CC2)no1)c1ccc(-c2ccccc2)[nH]c1=O,test_scaffolds
CC(C)c1ncncc1C(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
CCN(Cc1cnn(C)c1)C(=O)Cc1ccc(Cl)cc1Cl,test_scaffolds
CNC(=O)C(Nc1nccc(OC)n1)c1ccc(F)c(F)c1,test_scaffolds
CCC(CC)CN(CC)C(=O)Cc1c(C)[nH]c2ccnn2c1=O,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)NC1CCCOC1,test_scaffolds
CCC1CN(C(=O)CNC(C)(C)c2ccc3c(c2)OCO3)CCO1,test_scaffolds
CC(NC(=O)c1c(F)ccc(S(=O)(=O)NC2CC2)c1F)C1CC1,test_scaffolds
N#Cc1cnc(NCC(O)COc2ccc(F)cc2)c(Cl)c1,test_scaffolds
CC(=O)NCC1CCCN(C(=O)c2ccn(C)c(=O)c2)C1,test_scaffolds
Cc1cc(C)c(CNC(=O)NC2CC2c2ccccc2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)N(C)Cc2ccccc2F)c(=O)[nH]1,test_scaffolds
CN(C)c1ncccc1CNS(=O)(=O)Cc1cccc(F)c1,test_scaffolds
Cc1cc(N(C)CCCc2n[nH]c(N)c2C#N)nc(-c2ccccn2)n1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cccc(Cl)c1SC(F)F,test_scaffolds
CCNC(=O)CCC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2ccc(F)cc2C)s1,test_scaffolds
O=C(CNc1cccc(OC(F)(F)F)c1)NCc1ccco1,test_scaffolds
NC(=O)Cn1cc(NC(=O)NC2CCCN(c3ncccn3)C2)cn1,test_scaffolds
CNC(=O)C(NC(=O)c1nccc2ccccc12)c1ccccc1,test_scaffolds
COc1cc(C(=O)NC(C#N)c2cnn(-c3ccccc3)c2)ccc1C,test_scaffolds
Cn1ncc2c(=O)n(CC(=O)OCC3CC=CCC3)cnc21,test_scaffolds
CN(Cc1cscn1)C(=O)c1cc(C2CC2)n(C(C)(C)C)n1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)NCc2csc(C(C)C)n2)c1,test_scaffolds
CCN(CCC(F)(F)F)C(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
CCn1c(C)cc(C(=O)NC(C)c2sc(C)nc2C)c1C,test_scaffolds
CC(=O)NC(C)(C(=O)OCc1cc(Cl)c2nccn2c1)C1CC1,test_scaffolds
COCCOc1ccc(S(=O)(=O)N=c2[nH]cc(C)s2)cc1,test_scaffolds
COC(=O)C(C)(C)N(C)C(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
NS(=O)(=O)CCCNC(=O)c1ccc(-c2ccccc2F)s1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(C(=O)NC3CCCC3)cc2C)no1,test_scaffolds
COc1nc(C(=O)Nc2ccccc2C(=O)N(C)C)cc2ccccc12,test_scaffolds
COCCOc1ncccc1NC(=O)c1ccnc(-n2ccnc2)c1,test_scaffolds
Cc1noc(C(C)NC(=O)c2c3c(nc4ccccc24)CCCC3)n1,test_scaffolds
Cc1ccc2ncn(Cc3nc(C(C)(C)C)no3)c(=O)c2c1,test_scaffolds
CCn1cc(CC(=O)NC(C(N)=O)c2ccccc2)c2ccccc21,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)Nc2cnn(CCO)c2)c1,test_scaffolds
CC(C)Cn1ncc2cc(C(=O)N(C)CCc3ccccc3)cnc21,test_scaffolds
CC(NC(=O)N1CCCC1c1ccncc1)c1nncn1C,test_scaffolds
Cc1nc(-c2ccccn2)nc(Sc2nnc(C)n2N)c1C,test_scaffolds
CCCc1noc(CCC(=O)Nc2cc(C)on2)n1,test_scaffolds
COc1cc(NC(C)c2nc(C(C)C)no2)ccc1N1CCCC1=O,test_scaffolds
O=C(N1CCOCC1)N1CCN(CCc2ccccc2)CC1,test_scaffolds
CCn1nccc1NC(=O)CCc1c(C)nn(CCC#N)c1C,test_scaffolds
CC(C)(C)c1cnc(C(=O)Nc2cnn(CC(=O)NC3CC3)c2)o1,test_scaffolds
Cc1cc(C(=O)NCC2CCCOC2)c(C)n1Cc1cccs1,test_scaffolds
O=C(NCc1nnc2n1CCC2)N1CCN(Cc2cccnc2)CC1,test_scaffolds
Cc1nn2cccnc2c1C(=O)NC1CCc2nnc(C)n2C1,test_scaffolds
CCCC(=O)Nc1cccc(NC(=O)NCCC2CCCO2)c1,test_scaffolds
O=C(C1Cc2ccccc2O1)N(Cc1cccnc1)CC1CCCO1,test_scaffolds
Cc1nc(CNC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)cs1,test_scaffolds
O=C(NCCCN1CCOCC1)NCCc1cccs1,test_scaffolds
CCCCC(=O)NCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCC(C)NC(=O)CN1CCN(C2CCOC2=O)CC1,test_scaffolds
CN(C)S(=O)(=O)NCCCOc1cccc2cccnc12,test_scaffolds
O=C(Cc1cc(Cl)ccc1Cl)NCc1nccs1,test_scaffolds
Cc1cccc(CNC(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)c1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)Nc3cn[nH]c3)CC2)o1,test_scaffolds
CN(C)c1ccc(Cl)cc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
NC(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(F)cc1F,test_scaffolds
COc1ccc(NC(=O)c2c(OC)ncnc2OC)cc1Cl,test_scaffolds
CC(Cc1ccco1)NC(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cnn(C)c2)nc1,test_scaffolds
CCc1ccc(CNC(=O)NCC(=O)Nc2cccnc2)s1,test_scaffolds
CCc1nnc(C2Cc3ccccc3CN2CCC#N)o1,test_scaffolds
Cc1nnc(C2Cc3ccccc3CN2CCC#N)o1,test_scaffolds
CC(=O)NC1CCCN(C(=O)NCCCn2cccn2)C1,test_scaffolds
CN(Cc1ccc(C(N)=O)cc1)C(c1ccc(F)cc1)c1cccnc1,test_scaffolds
O=C(Cc1ccccc1O)N1CCN(C(=O)Oc2ccccc2)CC1,test_scaffolds
CCOC(=O)CS(=O)(=O)N1CCN(Cc2ccsc2)CC1,test_scaffolds
C=C(C)CN1Cc2ccccc2CC1c1nnc(C)o1,test_scaffolds
CCC(C)NC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
CNC(=O)c1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
COC(C(=O)Nc1ccc(Oc2ncccn2)cc1C)c1ccccc1,test_scaffolds
CC(CCc1ccco1)NC(=O)NCC(=O)Nc1cccnc1,test_scaffolds
COC(=O)c1cccc(C(=O)NCCc2c(C)nn(C)c2C)c1,test_scaffolds
CN(Cc1ccncc1)C(=O)Nc1cc(C(C)(C)C)nn1C(C)(C)C,test_scaffolds
CN(CC(O)c1ccc(F)cc1)C(=O)Nc1ccccc1Cl,test_scaffolds
O=C(Nc1ccc(Cl)c(F)c1)Nc1cnn(CCO)c1,test_scaffolds
CCC(=O)NCC(=O)NCC1(c2c(F)cccc2F)CCCC1,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccc(C(N)=O)c(F)c2)cc1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N=c2[nH]c(C)cs2)cc1,test_scaffolds
Cc1noc(C)c1CSc1ccccc1C(=O)N1CCOC(C)C1,test_scaffolds
CCCc1noc(CCC(=O)N2c3ccccc3CC2C)n1,test_scaffolds
CCc1ncc(C(=O)NCCNc2ncnc3sccc23)s1,test_scaffolds
Cn1ncc2c(=O)[nH]c(CN3CCCOCC3)nc21,test_scaffolds
CCc1ncc(C(=O)NCCNC(=O)Cc2cccc(F)c2)s1,test_scaffolds
Cc1ncsc1C(=O)NCCNC(=O)Cc1ccccc1,test_scaffolds
CCc1ncc(C(=O)NCCNC(=O)Cc2ccccc2)s1,test_scaffolds
Cc1ncsc1C(=O)NCCNC(=O)Cc1ccc(F)cc1,test_scaffolds
CCc1nc(C)c(C(=O)NCCNC(=O)Cc2ccccc2)s1,test_scaffolds
COc1ccc2c(c1)CN(c1nc(C)cc(C)n1)CC2,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)NC(C)(C)c1ccccc1,test_scaffolds
Cc1nnc2n1CC(NC(C(=O)N1CCCC1)c1ccccc1)CC2,test_scaffolds
N#CCS(=O)(=O)N1CCC(CCc2ccccc2)CC1,test_scaffolds
NC(=O)CN1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
CC(NC(=O)c1cc(Cl)c2c(c1)OCO2)c1nnc2n1CCC2,test_scaffolds
Cc1ccc2c(CC(=O)NCc3nnc(C)n3C)coc2c1C,test_scaffolds
Cc1nnc2n1CC(NC(=O)c1cnc(-c3ccccc3)nc1)CC2,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)NCC1CC=CCC1,test_scaffolds
Cc1nn(CC(C)C)c2sc(C(=O)Nc3ccc[nH]c3=O)cc12,test_scaffolds
Cc1ncsc1C(=O)Nc1scc(C2CCCCC2)c1C(N)=O,test_scaffolds
NC(=O)CC1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1,test_scaffolds
CC1CN(S(=O)(=O)N2CCCCC2C)CC(C)O1,test_scaffolds
O=C(Cc1cccc(F)c1)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
C=C(C)CN(CC)C(=O)c1cccc2ncccc12,test_scaffolds
CC(C)CCN(C(=O)Nc1cccc(C(=O)N(C)C)c1)C1CC1,test_scaffolds
Cc1nc(C(=O)Nc2cccc(C(=O)N3CCCC3)c2C)cs1,test_scaffolds
O=C(NCc1nccs1)c1cccn(Cc2ccccc2)c1=O,test_scaffolds
O=C(NC1CCCCC1)C1CCCN(C(=O)Nc2ccccn2)C1,test_scaffolds
Cc1nnc2n1CC(NC(=O)c1cccnc1Oc1ccccc1)CC2,test_scaffolds
Cc1nnc2n1CC(NC(=O)CCc1ccc3c(c1)OCO3)CC2,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)NC1CCc2nnc(C)n2C1,test_scaffolds
CCCCC(NC(N)=O)C(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CC1CC(C)CN(C(=O)COc2ccc(CC(N)=O)cc2)C1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)C3CC(=O)N(C)C3)c2)n[nH]1,test_scaffolds
CCCOc1cccc(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)NC1CCCN(S(C)(=O)=O)C1,test_scaffolds
COc1cc2nc(-c3ccc(C(C)=O)cc3)[nH]c(=O)c2cc1OC,test_scaffolds
COc1cc2c(=O)[nH]c(-c3ccc(O)cc3)nc2cc1OC(F)F,test_scaffolds
COCC(=O)Nc1ccc(NC(=O)NCC2CC=CCC2)cc1,test_scaffolds
COC(=O)c1ccc2c(=O)[nH]c(-c3ccc(OC)c(OC)c3)nc2c1,test_scaffolds
CS(=O)(=O)N1CCC(CNC(=O)NCc2ccccc2F)CC1,test_scaffolds
CCC(C)(C)NC(=O)c1ccc(NC(=O)N(C)CC2CCCO2)cc1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)NC(Cc1ccccc1)C(N)=O,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)NC1CCCN(S(C)(=O)=O)C1,test_scaffolds
CCCCC(NC(N)=O)C(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
CCNC(=O)c1cccc(C)c1OCC(=O)N1CCC(C)CC1,test_scaffolds
CCOc1ccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)NC2CCCN(S(C)(=O)=O)C2)c(C)c1,test_scaffolds
NC(=O)CSc1ccccc1NC(=O)NCC1CC=CCC1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)NC1CCCN(S(C)(=O)=O)C1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCC2CC=CCC2)cc1,test_scaffolds
COc1cc2c(=O)[nH]c(-c3cccc(O)c3)nc2cc1OC(F)F,test_scaffolds
Cc1nn(-c2ccccc2)cc1C(=O)Nc1ccc(-n2cccn2)nc1,test_scaffolds
Cc1cccc(C2(C(=O)NCC(=O)NCC(F)(F)F)CCCC2)c1,test_scaffolds
Cc1nnc(NCCNC(=O)c2ccc(F)cc2F)c(C#N)c1C,test_scaffolds
COc1cc2c(=O)[nH]c(-c3ccco3)nc2cc1OC(F)F,test_scaffolds
COC(=O)c1ccc2c(=O)[nH]c(-c3ccco3)nc2c1,test_scaffolds
COCCCNC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
Cc1cc(C)c(NC(=O)NCC2CCCO2)c(Cl)c1,test_scaffolds
CC(C)NC(=O)Cc1ccc(NC(=O)NCC2CC=CCC2)cc1,test_scaffolds
CSc1ccccc1NC(=O)NC1CCCN(S(C)(=O)=O)C1,test_scaffolds
Cc1ccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)c(C)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCCc2ccccc2F)c(Cl)c1,test_scaffolds
Cc1c(F)cc(C(N)=O)cc1NCC(=O)NC1CCCCCC1,test_scaffolds
COc1ncnc(OC)c1C(=O)Nc1cnc2c(c1)c(C)nn2C,test_scaffolds
CC(C)C(=O)Nc1ccc(Sc2nncn2C)c(Cl)c1,test_scaffolds
Cc1ccccc1CNC(=O)C(C)OCC1CCCO1,test_scaffolds
O=C(CN1CCN(c2ncccc2Cl)CC1)N1CCCCCC1,test_scaffolds
Cc1cccc(C(=O)NCCCCN2CCOCC2)n1,test_scaffolds
COCCNC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
Cc1ccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)cc1Cl,test_scaffolds
Cc1n[nH]cc1NC(=O)CCc1nc2ccccc2n1-c1ccccc1,test_scaffolds
Cc1ccc(C)c(NC(=O)NC2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
O=C(Nc1ccc(-c2ccccc2)cc1)N1CCC(n2cncn2)CC1,test_scaffolds
O=C(CN1CCCCCC1=O)N1CC=C(c2ccccc2)CC1,test_scaffolds
Cn1cc(CCC(=O)N(Cc2ccccc2)c2ccccc2)cn1,test_scaffolds
Cc1ccoc1C(=O)NC1CCN(C(=O)Nc2ccncc2)CC1,test_scaffolds
CNC(=O)c1ccc(CN(Cc2ccco2)C(=O)C2CCOC2)cc1,test_scaffolds
CCN(C(=O)C1CCC1)C(c1cccnc1)c1ccc(F)c(F)c1,test_scaffolds
CCCc1nc(CN2CCOc3ccccc32)no1,test_scaffolds
COCC(=O)Nc1ccc(Sc2nncn2C)c(Cl)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCCOc2ccccc2)c(Cl)c1,test_scaffolds
Cc1nc(-c2ccccc2)n(CC(=O)NC2(C#N)CCCCCC2)n1,test_scaffolds
CN(Cc1ccccc1)C(=O)NCc1ccc(OCC2CC2)nc1,test_scaffolds
CCOc1ccc2c(c1)CN(C(=O)NCCc1csc(C)n1)CC2,test_scaffolds
COc1ccnc(N2CCN(C(=O)CC(C)c3ccccc3)CC2)n1,test_scaffolds
CCN(C(=O)c1nccc2ccccc12)c1ccc(OC)nc1,test_scaffolds
Cc1ncsc1C(=O)Nc1c(-c2cccs2)nc2ccccn12,test_scaffolds
CC(=O)NC(C)(C)C(=O)Nc1nc(-c2c(F)cccc2F)cs1,test_scaffolds
CCCN(CCC)C(=O)C1C2C=CC(C2)C1C(=O)Nc1cnn(C)c1,test_scaffolds
O=C(c1cccc(O)c1)N1CCN(c2ncnc3sccc23)CC1,test_scaffolds
Cc1nc(N2CCC(O)C2)c2c(-c3cccs3)csc2n1,test_scaffolds
CCOC(=O)c1sc2nc(C)nc(N3CCC(O)C3)c2c1C,test_scaffolds
O=S(=O)(NCc1ccc2c(c1)OCCCO2)c1cccs1,test_scaffolds
CC(C)NC(=O)CN(C)Cc1cc(F)cc2cccnc12,test_scaffolds
O=C(c1cc(F)ccc1F)N(C1CCCC1)C1CC1,test_scaffolds
COC(=O)c1ccc(CN(C)c2ccc(F)c(F)c2)o1,test_scaffolds
CC(C)c1nc2ccc(NC(=O)N3CCOCC3)cc2s1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCCc2cccc(F)c2)c(Cl)c1,test_scaffolds
O=C(NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1)NC1CC1,test_scaffolds
COc1ccc(NC(=O)NC(C)Cn2cncn2)cc1Cl,test_scaffolds
O=C(Cn1cncn1)Nc1ccc(OCC2CCCCC2)cc1,test_scaffolds
CCNC(=O)CN(CC)C(=O)c1ccc(Sc2ccccn2)cc1,test_scaffolds
COCCCNC(=O)CN(C)C(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
CC(C)n1nccc1NC(=O)Cn1nc2n(c1=O)CCCCC2,test_scaffolds
CCNC(=O)Nc1cccc(F)c1C(=O)NCCc1cccs1,test_scaffolds
COc1cc(NC(=O)NC(C)Cn2cncn2)c(OC)cc1Cl,test_scaffolds
O=C(NC1CCN(c2cccnc2)C1)c1cncc(Br)c1,test_scaffolds
CC(C)(CNC(=O)C(C)(C)Oc1ccc2c(c1)CCCC2=O)C(N)=O,test_scaffolds
O=C(NCc1ccco1)C1CCCN1C(=O)c1cccc2ncccc12,test_scaffolds
CC1CCCN(S(=O)(=O)N(Cc2cccnc2)C2CC2)C1,test_scaffolds
CC1CN(C(=O)CN2CCCc3ccccc32)CCO1,test_scaffolds
CCCN(CC(=O)NC)C(=O)c1ccc(Sc2ccccn2)cc1,test_scaffolds
CCCCC(NC(N)=O)C(=O)Nc1ccc2ncccc2c1,test_scaffolds
NC(=O)Cc1ccc(OCC(=O)NCc2ccc3c(c2)CCC3)cc1,test_scaffolds
CC(C)c1n[nH]c(C(=O)N2CCC(C(N)=O)CC2)c1Br,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)N(C)C(C)c1cccs1,test_scaffolds
CCC(C)(C)NC(=O)Cn1c(=O)c2cccnc2n1C,test_scaffolds
Cc1cc(C)n(CCCNC(=O)c2ccc(NC(=O)C3CC3)s2)n1,test_scaffolds
CCC(C)C(=O)NCC1(c2ccc3c(c2)OCO3)CC1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)C(C)OCC2CCCO2)cc1,test_scaffolds
CN(CCN1CCOCC1)C(=O)NCCNC(=O)C1CCCC1,test_scaffolds
CC(C)C(NC(=O)C1CCCN(C(=O)C2CC2)C1)c1ccc(F)cc1,test_scaffolds
CCC(CC)CN(CC)C(=O)c1cc(C)nc2c1c(=O)[nH]n2C,test_scaffolds
Cc1cc(CN2CCN(C(=O)Cc3cn4ccsc4n3)CC2)no1,test_scaffolds
COc1cccc(-c2c[nH]cc2C(=O)NCc2csc(C)n2)c1,test_scaffolds
O=C(NCc1ccoc1)NCC(c1cccc(F)c1)N1CCOCC1,test_scaffolds
Cc1nnc(NCC(=O)N2CCc3sccc3C2)c(C#N)c1C,test_scaffolds
CCCOCC(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
COC(=O)c1ccc(C(=O)N(C2CCCC2)C2CC2)cc1,test_scaffolds
COc1cccc(N2CCC(CNc3nn4cc(C)nc4s3)C2)c1,test_scaffolds
O=C(c1ccc(-n2ccnc2)nc1)N(C1CC1)C1CCc2ccccc21,test_scaffolds
COCCOc1ccc(NC(=O)NCC2CCCO2)cc1Cl,test_scaffolds
CCN(CCC(F)(F)F)C(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1ccc(S(=O)(=O)N(CCC#N)CC2CC2)cc1F,test_scaffolds
COc1cc(C#N)ccc1Oc1ccc(NC(=O)C2CCOC2)cc1,test_scaffolds
O=C(c1cnc(-c2cnccn2)s1)N(C1CCCCC1)C1CC1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCCc2cccc(O)c2)ccc1F,test_scaffolds
O=C(CC1CCCC1)N1CCCN(c2ccc3nnnn3n2)CC1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3oc(=O)ccc3c2)c2c(C)noc2n1,test_scaffolds
CSc1cccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)CN(C)c1ccc(F)c(F)c1,test_scaffolds
CC(C)(C)c1noc(COc2ccc(-c3nnco3)cc2)n1,test_scaffolds
COc1ncccc1CNC(=O)Nc1cc(F)cc(N2CCCC2)c1,test_scaffolds
CN(Cc1cccc(O)c1)C(=O)Nc1cc(C#N)cn1C(C)(C)C,test_scaffolds
O=C(NC(c1ccccc1)c1ccccn1)c1cccc2c1OCCO2,test_scaffolds
Cc1cccc(CCNC(=O)Nc2cc(S(C)(=O)=O)ccc2C)c1,test_scaffolds
CCN(CC(C)C#N)C(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
COC(=O)CNC(=O)C1(c2cccc(C)c2)CCCC1,test_scaffolds
CCCn1nnnc1CN1CCc2ncnc(OCC)c2C1,test_scaffolds
c1nc(CN2CCN(Cc3nnc4n3CCCCC4)CC2)cs1,test_scaffolds
Cc1cc(Oc2ncccn2)ccc1NC(=O)c1ccc[nH]1,test_scaffolds
Cc1cc(Oc2ncccn2)ccc1NC(=O)c1cc(Cl)c[nH]1,test_scaffolds
COc1ccccc1-c1noc(CN(C)Cc2ccoc2C)n1,test_scaffolds
O=C(Nc1cccc(Cl)c1SC(F)F)C1COCCO1,test_scaffolds
CCCN(CCC)C(=O)c1sccc1NC(=O)c1ccncc1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NCc2nc(-c3cccs3)no2)c1,test_scaffolds
Cc1cc(NC(=O)CN2CC=C(c3ccc(O)cc3)CC2)no1,test_scaffolds
CCC(C)C(=O)Nc1ccc(Sc2nncn2C)c(Cl)c1,test_scaffolds
O=C(Nc1ccc(Br)cc1F)N(CCO)C1CC1,test_scaffolds
CC(NC(=O)NCCNc1ncccn1)C(=O)N1CCCCC1C,test_scaffolds
CC(CC#N)NC(=O)CCc1nc2ccccc2n1-c1ccccc1,test_scaffolds
O=C(CCc1ccc(OC(F)(F)F)cc1)NCC1CCCO1,test_scaffolds
COC(C(=O)N(C)CCN1CCOCC1)c1ccccc1,test_scaffolds
O=C(OCC(F)(F)F)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
COc1ccc(COCc2cccc(NC(=O)NC3CC3)c2)cc1,test_scaffolds
C=CCOC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CC(C)OC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CC(C)CCOC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
COCCOC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
O=C(OCc1ccc(F)cc1)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
O=C(OCc1ccccc1)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
O=C(OCc1cccc(F)c1)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
O=C(OCc1ccccc1F)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CC=CCOC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
Cc1ccccc1C(C)(C)CNC(=O)CSc1nncn1C(C)C,test_scaffolds
COCC(=O)Nc1cccc(NC(=O)NCC2CC=CCC2)c1,test_scaffolds
O=C(OCc1ccccc1)c1nc2ncc(Br)cn2n1,test_scaffolds
Cc1ccccc1CN(C)C(=O)c1cccc(CN2CCOCC2)c1,test_scaffolds
Cc1nc(C(=O)N2CCN(CCSc3ccccc3)CC2)cs1,test_scaffolds
CCOC(=O)CC(NC(=O)c1ccc[nH]1)c1ccc(F)cc1,test_scaffolds
CNC(=O)C1CCN(C(=O)NCC(C)Cn2nc(C)cc2C)CC1,test_scaffolds
O=C(c1cccc(F)c1F)N1CCN(Cc2cccnc2)CC1,test_scaffolds
CS(=O)(=O)NCCC(=O)NCC1(c2ccc3c(c2)OCO3)CC1,test_scaffolds
CC(C)COCC(NC(=O)c1cccnc1)c1ccco1,test_scaffolds
CN(CC1CCCCC1)C(=O)CCn1cc(S(N)(=O)=O)cn1,test_scaffolds
CC(NC(=O)C1Cc2ccccc2C(=O)O1)c1nnc2n1CCC2,test_scaffolds
CCc1nc(COC(=O)Cc2csc(CC)n2)cs1,test_scaffolds
CN(C)c1ncccc1CNS(=O)(=O)Cc1ccccc1Cl,test_scaffolds
CNC(=O)C1CCCN1C(=O)CNC(=O)Nc1ccc(F)cc1F,test_scaffolds
CCOc1ccc(NC(=O)NCC(O)c2ccccc2)cc1,test_scaffolds
Cc1cc(C(=O)N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)no1,test_scaffolds
Cc1cccc(NC(=O)NCC(O)c2ccccc2)c1C,test_scaffolds
O=C(NCc1cccnc1)NCc1ccccc1-n1cccn1,test_scaffolds
CC(C)c1ccccc1NC(=O)NCC(O)c1ccccc1,test_scaffolds
CCc1nc(CC(=O)OCC(=O)N2CCCc3ccccc32)cs1,test_scaffolds
CN(C)c1ccc(C(F)(F)F)cc1NC(=O)NC1CCCNC1=O,test_scaffolds
NC(=O)Cn1ccc(NC(=O)c2nccc3ccccc23)n1,test_scaffolds
CSc1ccc(C)c(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
CC(=O)N1CCN(C(=O)NCc2ccc(-c3ccn[nH]3)cc2)CC1,test_scaffolds
O=C(N=c1[nH]nc2ccccn12)N1CCN(c2nccs2)CC1,test_scaffolds
NS(=O)(=O)c1ccc(CC(=O)NCc2cccc(Cl)c2)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)NCC(=O)N2CCCC2)c(Cl)c1,test_scaffolds
COC(=O)c1cccc(S(=O)(=O)N=c2[nH]cc(C)s2)c1,test_scaffolds
CC(C)N(Cc1cccnc1)C(=O)Cn1c(C2CC2)nc2ccccc21,test_scaffolds
O=C(NC1CCN(C(=O)NCc2cccnc2)CC1)C1CCCCC1,test_scaffolds
Cc1cnc(C(=O)N2CC3(CCCC3)c3c(F)cccc32)cn1,test_scaffolds
Cc1cnc(C(=O)Nc2ncn(CC(=O)N3CCCCCC3)n2)cn1,test_scaffolds
Cc1nc(-c2ccsc2)ccc1C(=O)Nc1nnc(C2CC2)s1,test_scaffolds
C=CCNC(=O)N(CCc1ccccc1)Cc1ccncc1,test_scaffolds
CC(C)(C)c1nc(-c2ccc(NC(=O)CNC(=O)C3CC3)cc2)no1,test_scaffolds
CCNC(=O)N(Cc1cccc(OC)c1)C1CCC(O)CC1,test_scaffolds
CC1Oc2c(cccc2C(=O)N(C)Cc2ccc(F)cc2F)NC1=O,test_scaffolds
CC(C)(C)c1nc(C(C)(C)NC(=O)CCN2CCCC2=O)no1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCC(n2cccn2)C1,test_scaffolds
COCCOc1ccccc1C(=O)N1CCCC(n2cccn2)C1,test_scaffolds
Cc1cc(N2CCN(Cc3nc(C)no3)CC2)nc(C)n1,test_scaffolds
CCC(C)NC(=O)N(Cc1cccc(OC)c1)C1CCC(O)CC1,test_scaffolds
CC(C)c1nnc(Cn2nc(-c3ccc(F)cc3)oc2=O)o1,test_scaffolds
Cc1nc(-c2ccco2)ccc1C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
N#Cc1cccc(OCc2ccoc2C(=O)NCc2cccs2)c1,test_scaffolds
CC(COCc1ccccc1)C(=O)N1CCCC(n2cccn2)C1,test_scaffolds
O=C(CCc1nc(-c2ccco2)no1)N1CCCC(n2cccn2)C1,test_scaffolds
O=C(c1cn(-c2ccc(F)cc2)nn1)N1CCCC(n2cccn2)C1,test_scaffolds
O=C(c1ccc(OCC2CC2)nc1)N1CCCC(n2cccn2)C1,test_scaffolds
CCNC(=O)N(CCc1ccccc1)Cc1ccncc1,test_scaffolds
CC1CC(C)CN(C(=O)Nc2cccc(CN3CCOC3=O)c2)C1,test_scaffolds
N#Cc1ccc(N2CCN(c3ncccn3)CC2)c(C(F)(F)F)c1,test_scaffolds
CN(C)C(=O)CN1CCN(C(=O)C2CSc3ccccc3O2)CC1,test_scaffolds
COc1ccccc1N1CCC(CNc2cnn(C)c(=O)c2Cl)C1,test_scaffolds
CC(=O)NCCNC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COc1ccc(-c2csc(NC(=O)NC(C)CO)n2)cc1,test_scaffolds
Cc1noc(-c2ccc(C(=O)Nc3nc[nH]n3)cc2)n1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCCNC(=O)NCC1CCCO1,test_scaffolds
NC(=O)C1Cc2ccccc2N(C(=O)c2ccccc2C(F)(F)F)C1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)N2CCCC(n3cccn3)C2)c1,test_scaffolds
Cc1ccc(-n2cc(C(=O)N3CCCC(n4cccn4)C3)nn2)cc1,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)N1CCCC(n2cccn2)C1,test_scaffolds
O=C(CCNc1ncccn1)N1CCCC(n2cccn2)C1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)N2CCCC(n3cccn3)C2)cc1,test_scaffolds
Cc1cccc(-n2cc(C(=O)N3CCCC(n4cccn4)C3)nn2)c1,test_scaffolds
COc1cc(C(=O)N2CCCC(n3cccn3)C2)cc(Cl)c1OC,test_scaffolds
Cn1c(=O)n(CC(=O)N2CCCC(n3cccn3)C2)c2ccccc21,test_scaffolds
COc1ccnc(N2CCN(C(=O)CCc3ccc(F)cc3)CC2)n1,test_scaffolds
O=C(NCc1cc(-c2ccccc2)on1)c1cnn2cccnc12,test_scaffolds
CC(CC(=O)N1CCC(c2nnc3n2CCC3)CC1)n1cccc1,test_scaffolds
Cc1ncsc1C(=O)N1CCCC(n2cccn2)C1,test_scaffolds
CC(=O)NCCC(=O)N1CCCC(n2cccn2)C1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)N1CCN(c2ncccn2)CC1,test_scaffolds
O=C(c1csc(-c2ccco2)n1)N1CCCC(n2cccn2)C1,test_scaffolds
CC(CNC(=O)Cn1cccnc1=O)c1c(Cl)cccc1Cl,test_scaffolds
COc1cc(C(=O)Nc2ccn(CCc3ccncc3)n2)ccc1C,test_scaffolds
O=C(C1CCCO1)N1CCN(c2ccnc(-c3ccccc3)n2)CC1,test_scaffolds
Cc1oc(-c2ccco2)nc1Cn1nc(-c2ccc(F)cc2)oc1=O,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)N=c2ccc3ccccc3[nH]2)c1,test_scaffolds
CC1(C)CCCN1C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21,test_scaffolds
O=C(NCCCNC(=O)c1ccccc1)Nc1ccc(F)cc1F,test_scaffolds
CCNC(=O)C1(NC(=O)c2cnc3snc(C)c3c2)CCCCC1,test_scaffolds
Cc1cc(NC(=O)N2CCC(NC(=O)c3occc3C)CC2)no1,test_scaffolds
CC(=O)NC12CC3CC(C1)CC(C(=O)N1CC(C)OC(C)(C)C1)(C3)C2,test_scaffolds
c1cnc(Oc2cccc(Oc3ccc4nnnn4n3)c2)nc1,test_scaffolds
O=C(CC1CCCCC1)NCC(=O)Nc1ccc(-n2cncn2)nc1,test_scaffolds
NC(=O)c1ccc(C(=O)N2CCCC(n3cccn3)C2)s1,test_scaffolds
Cc1nn(C)c(C)c1C(C)C(=O)NC(C#N)c1cccc(Cl)c1,test_scaffolds
CN(CCCNC(=O)C1CCC(=O)N1)c1ccccc1,test_scaffolds
Cc1nc2cc(C(=O)Nc3ccc(N4CCCC4)nc3)ccc2n1C,test_scaffolds
Cc1csc(N2CCN(c3nc4c(cnn4C)c(=O)[nH]3)CC2)n1,test_scaffolds
O=C(c1cc(Br)c[nH]1)N1CCCC(n2cccn2)C1,test_scaffolds
CC(C)COCCC(=O)N1CCCC(n2cccn2)C1,test_scaffolds
CC(OCC1CCCO1)C(=O)NCC(O)c1ccc(Cl)cc1,test_scaffolds
O=C(c1nnn(-c2ccc(F)cc2)c1C1CC1)N1CCCCC1,test_scaffolds
CCNC(=O)N1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)NCC1CCOC1,test_scaffolds
O=C(CC1CCCCC1)N1CCN(C(=O)c2ccc(=O)[nH]c2)CC1,test_scaffolds
Cc1nc(CNC(=O)NCc2ccc(OCC3CC3)nc2)cs1,test_scaffolds
O=C(NCc1ccccc1CO)Nc1cccc(N2CCOCC2)c1,test_scaffolds
NC(=O)c1ccc(COc2ccc(C(=O)NC3CCCC3)cc2)cc1,test_scaffolds
CCc1ccc(Cl)c(CC)c1NC(=O)NC1CCCNC1=O,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(c3noc(C)n3)CC2)c(C)c1,test_scaffolds
O=C(Cc1ccccc1Cl)Nc1ccn(Cc2ccncc2)n1,test_scaffolds
NC(=O)c1cccc(CCNC(=O)NCCc2ccccc2Cl)c1,test_scaffolds
O=C(c1nc(C2CC2)n(-c2ccccc2)n1)N1CCc2ccccc21,test_scaffolds
CCc1nnsc1C(=O)Nc1cc(C)c(C)c(C(=O)OC)c1,test_scaffolds
Cc1[nH]c(=NS(=O)(=O)c2ccc(F)c(F)c2)sc1C,test_scaffolds
Cc1c(C(=O)N2CC=C(c3cccc4ccccc34)CC2)cnn1C,test_scaffolds
COC(=O)c1ccc(C)c(S(=O)(=O)N=c2[nH]cc(C)s2)c1,test_scaffolds
CC(C)(C)c1ccc2c(c1)CCN2C(=O)C1CCC(=O)NC1,test_scaffolds
COCCn1cc(NC(=O)Nc2cccc(Cl)c2OC)cn1,test_scaffolds
C=CCOc1cccc(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
COCCOc1ccc(NC(=O)NC2CCC(O)CC2)cc1F,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
CCN(CCNC(=O)Cn1c(C)c(C)sc1=O)c1cccc(C)c1,test_scaffolds
O=C(NC1CCCCCC1)c1nc2ncc(Br)cn2n1,test_scaffolds
Cn1cc(NC(=O)c2cc3c(cc2O)CCCC3)ccc1=O,test_scaffolds
CC1CCN(C(=O)c2nc3ncc(Br)cn3n2)CC1,test_scaffolds
CC1CCCN(C(=O)c2nc3ncc(Br)cn3n2)C1,test_scaffolds
CC1CCCCN1C(=O)c1nc2ncc(Br)cn2n1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(OC(F)F)cc2)c1C,test_scaffolds
CC1CC(C)CN(C(=O)c2nc3ncc(Br)cn3n2)C1,test_scaffolds
O=C(NCCNC(=O)c1nccc2ccccc12)c1ccccc1,test_scaffolds
Cn1cc(S(=O)(=O)N2CCC(Oc3ccc(C#N)cc3)CC2)cn1,test_scaffolds
CCNC(=O)C(C)NC(=O)C1(c2cccc(C)c2)CCCC1,test_scaffolds
O=S(=O)(Nc1ccncc1)c1ccc2c(c1)OCCCO2,test_scaffolds
O=C(CNC(=O)C1CC1)NCc1ccc(Oc2ccccc2)cc1,test_scaffolds
CN(CC(=O)Nc1cccc2[nH]ccc12)S(=O)(=O)c1ccccc1,test_scaffolds
O=S1(=O)N=C(CN2CCOc3ccccc32)Nc2ccccc21,test_scaffolds
CCOc1cc(CNC(=O)CCc2ccc3c(c2)OCO3)ccc1O,test_scaffolds
Cc1cc(C)n(Cc2ccc(C(=O)Nc3cccnc3)cc2)n1,test_scaffolds
O=C(COC1CCCC1)Nc1ccc(Sc2nncs2)cc1,test_scaffolds
c1cc(CNc2ncnc3[nH]cnc23)cc(CN2CCOCC2)c1,test_scaffolds
Cc1ccccc1C(C)(C)C(=O)NCc1ccc(Cn2cncn2)cc1,test_scaffolds
Cc1ccc(OCCCNC(=O)N(C)Cc2cnc(C)s2)cc1,test_scaffolds
Cc1noc(C)c1CNC(=O)NCc1ccc(-n2ccnc2)c(F)c1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2c(C)noc2C(C)C)CC1,test_scaffolds
CN(C)c1cccc(CNC(=O)NCc2ccccc2-n2ccnc2)c1,test_scaffolds
O=C(Nc1ccc(OC(F)F)cc1)NC1CCCNC1=O,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1ccn(Cc2ccncc2)n1,test_scaffolds
CN(Cc1nnc2ccccn12)c1ncnc2ccsc12,test_scaffolds
COc1ccc(S(=O)(=O)NCc2nc(-c3ccccc3)n[nH]2)cc1,test_scaffolds
Cc1nc(C2CCN(S(=O)(=O)c3cccc(F)c3)CC2)no1,test_scaffolds
Cc1ccc(NC(=O)c2nc3ncc(Br)cn3n2)nc1,test_scaffolds
Cc1ccnc(NC(=O)c2nc3ncc(Br)cn3n2)c1,test_scaffolds
Cc1cccnc1NC(=O)c1nc2ncc(Br)cn2n1,test_scaffolds
O=C(Nc1ccccn1)c1nc2ncc(Br)cn2n1,test_scaffolds
Cc1cccc(NC(=O)c2nc3ncc(Br)cn3n2)n1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)NCCNC(=O)CC1CCCC1,test_scaffolds
CCNC(=O)CNC(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
CCNC(=O)CNC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
O=C(CCC1CCCO1)N1CCc2c(Br)cccc2C1,test_scaffolds
O=C(c1ccc(OCC2CC2)nc1)N1CCN(CC(F)F)CC1,test_scaffolds
CCOC1CCN(C(=O)c2ccc(-c3ccco3)nc2C)CC1,test_scaffolds
CC(NC(=O)c1sccc1NC(=O)c1ccncc1)C1CCCO1,test_scaffolds
CCC(=O)N1CCCC(C(=O)Nc2nc(-c3ccccc3F)n[nH]2)C1,test_scaffolds
N#Cc1cccc(NC(=O)c2nc(C3CC3)n(-c3ccccc3)n2)c1,test_scaffolds
CCc1nnsc1C(=O)Nc1cc(F)cc(N2CCCC2)c1,test_scaffolds
COC(=O)N1CCCC(C(=O)NCc2ccc(OC(F)F)cc2)C1,test_scaffolds
Cn1cnnc1Sc1ccc(NC(=O)c2ccco2)cc1Cl,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)NC1CCCCc2ccccc21,test_scaffolds
CC(O)CN(c1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
C#CCNC(=O)Cn1c(-c2cccc(Br)c2)noc1=O,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCCc2cc(F)cc(F)c2)c(C)c1,test_scaffolds
Cc1nc(-c2ccco2)ccc1C(=O)N(Cc1cnn(C)c1)C(C)C,test_scaffolds
COc1ccnc(N2CCN(C(=O)c3cncnc3C)CC2)n1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)Cc2ccc3c(c2)CCO3)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)C2CC2c2ccco2)CC1,test_scaffolds
Cc1ccc(-n2nnc(C(=O)Nc3nc[nH]n3)c2C2CC2)cc1,test_scaffolds
NC(=O)CCNC(=O)c1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
O=C(c1n[nH]c2c1CCC2)N1CCCC(n2cccn2)C1,test_scaffolds
Cc1ccccc1CC(=O)N1CCN(C(=O)C(C)OCC2CC2)CC1,test_scaffolds
COc1ccc2oc(C)c(C(=O)N(C)CCN3CCOCC3)c2c1,test_scaffolds
N#CCCN(CC1CC1)S(=O)(=O)c1ccc(F)c(F)c1,test_scaffolds
COc1ccnc(N2CCN(C(=O)CCc3ccccc3C)CC2)n1,test_scaffolds
O=C(NCCc1ccn(-c2ccccc2)n1)N1CCOCC1,test_scaffolds
COc1ccc(C2(NC(=O)CNC(=O)C3CC3)CCOCC2)cc1,test_scaffolds
Cc1cccn2cc(CC(=O)NCc3nnc4n3CCCCC4)nc12,test_scaffolds
O=C(C1CCC(n2cccc2)CC1)N1CCCC(n2cccn2)C1,test_scaffolds
CC(=O)N1CCC(NC(=O)N2CCCC(c3ccccc3)CC2)CC1,test_scaffolds
O=C1COc2c(cccc2C(=O)N2CCCC(n3cccn3)C2)N1,test_scaffolds
CC(NC(=O)c1csc(-c2c(F)cccc2F)n1)c1nncn1C,test_scaffolds
Cn1ccc(NC(=O)c2nc3ncc(Br)cn3n2)n1,test_scaffolds
CC(=O)N(C)CC(=O)NCC1(c2c(F)cccc2F)CCCC1,test_scaffolds
O=C(CCc1ccncc1)Nc1ccc(Sc2nncs2)cc1,test_scaffolds
Cn1ccnc1Sc1ccc(F)cc1NC(=O)c1ccncc1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2nc(C3CC3)n(-c3ccccc3)n2)c1,test_scaffolds
Cc1oc(-c2ccsc2)nc1CC(=O)Nc1nnc(C(C)C)s1,test_scaffolds
CCOc1ncccc1CNC(=O)N1CCCC(c2nncn2C)C1,test_scaffolds
CN1CCOC(CNCc2ccccc2OCc2ccncc2)C1,test_scaffolds
CN1CCOC(CNc2nc(-c3ccncc3)nc3ccccc23)C1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)CCCOc2ccccc2)CC1,test_scaffolds
CN(CCc1cccc2ccccc12)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
O=S(=O)(Cc1ccccc1Cl)NCCc1nccn1C(F)F,test_scaffolds
CC(C)N(CCC#N)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
O=C(Cn1cccn1)NCc1ccc(-c2nc3ccccc3[nH]2)cc1,test_scaffolds
C=CCN(C1CCCC1)S(=O)(=O)c1cnc2c(c1)c(C)nn2C,test_scaffolds
CC(NS(=O)(=O)Cc1ccccc1Cl)c1cccnc1,test_scaffolds
O=C1CN(C(=O)c2nc3ncc(Br)cn3n2)CCN1,test_scaffolds
CCC1CCCCN1C(=O)c1nc2ncc(Br)cn2n1,test_scaffolds
CN(Cc1ccccc1-c1ccccc1)C(=O)c1cnn2cccnc12,test_scaffolds
CCC1CCc2nc(NC(=O)c3ccc(CNC(C)=O)o3)sc2C1,test_scaffolds
CNC(=O)c1cccc(CNC(=O)C(C)(C)c2ccccc2Cl)c1,test_scaffolds
Cc1cccc(C2(C(=O)NCCCNS(C)(=O)=O)CCCC2)c1,test_scaffolds
NC(=O)c1cccc(COc2ccc(C(=O)NC3CCCC3)cc2)c1,test_scaffolds
O=C(C1CCCN1C(=O)CCSc1ccccc1)N1CCOCC1,test_scaffolds
CC(Sc1nncn1C)C(=O)NCC(C)(C)c1ccccc1F,test_scaffolds
O=C(Nc1cccnc1)C1CCCCN1C(=O)c1ccccc1,test_scaffolds
CNC(=O)C1CCCN1C(=O)CNc1ncnc2cc(Cl)ccc12,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccc(CC#N)cc2)c1C,test_scaffolds
COc1ccc(-n2ccc(C(=O)Nc3ccc4nc(C)oc4c3)n2)cc1,test_scaffolds
CCc1nc(CC(=O)N2CCC3(CC2)OCCO3)cs1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2nnc(C(F)(F)F)s2)c1C,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)Nc2nnc(C(F)(F)F)s2)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)N2CCN(C(=O)C(C)(C)C)CC2)c1C,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)NC(C)Cc2cccs2)c1,test_scaffolds
CCc1nc(CC(=O)NCCc2c(C)nn(C)c2C)cs1,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)NCCc2c(C)nn(C)c2C)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)N2CCN(C(=O)N(C)C)CC2)c1C,test_scaffolds
O=C(c1ccc(OCC2CC2)cc1)N1CCCC1c1ccc[nH]1,test_scaffolds
CNC(=O)C1CCCCN1C(=O)c1ccn(-c2ccc(OC)cc2)n1,test_scaffolds
CN(CC(F)(F)F)C(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
N#Cc1ccc(N2CCC(OC(=O)CC(C3CC3)C3CC3)C2=O)cc1,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)NCc2ccc3c(c2)CCC3)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC1C(=O)OC1CCCC1,test_scaffolds
O=C(Cn1cccnc1=O)N1CCOC(c2ccc(Cl)cc2)C1,test_scaffolds
CC1CCc2nc3ccccc3c(C(=O)NCC3COCCO3)c2C1,test_scaffolds
Cc1sc(-n2cccc2)c(C(=O)NCC2COCCO2)c1C,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCc3ccc(OCC(C)C)cc3)cc12,test_scaffolds
COc1ccccc1OCCN(C)C(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
CS(=O)(=O)N1CCCCC1C(=O)OCCc1cccs1,test_scaffolds
O=C1COc2ccc(C(=O)OCCc3cccs3)cc2N1,test_scaffolds
Cc1noc(C)c1CCC(=O)OCCc1cccs1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(N3CCCCC3)c2)n(C)n1,test_scaffolds
CN1CC(C(=O)Nc2cccc(N3CCCCC3)c2)CC1=O,test_scaffolds
O=C(CN1CCCS1(=O)=O)Nc1cccc(N2CCCCC2)c1,test_scaffolds
O=C(NCCNC(=O)c1ccccc1O)c1cn2cccnc2n1,test_scaffolds
CCCC1CCC(NC(=O)c2ccc(C)[nH]c2=O)CC1,test_scaffolds
Cc1ccc(C(=O)NCC2(c3cccc(Cl)c3)CCCC2)c(=O)[nH]1,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2cc3c(cc2O)CCCC3)no1,test_scaffolds
O=C(NCCc1cc(Br)ccc1F)N(CCO)C1CC1,test_scaffolds
Cc1cc(C)cc(OCCNC(=O)Cc2cn3ccccc3n2)c1,test_scaffolds
CN1CC(C(=O)NCc2ccc(Cn3ccccc3=O)cc2)CC1=O,test_scaffolds
CC(COc1ccccc1C(F)(F)F)NC(=O)c1ccc[nH]1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)CN2CCCS2(=O)=O)cc1,test_scaffolds
CC(NC(=O)c1ccc[nH]1)c1ccccc1C(F)(F)F,test_scaffolds
CCC(OC)C(=O)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
Cc1ccccc1OCC(C)NC(=O)c1ccc[nH]1,test_scaffolds
N#CCCN(CCC#N)C(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
CCN(CC)C(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
O=C(Cn1c(-c2ccccc2)noc1=O)c1ccc2c(c1)CCC2,test_scaffolds
CC(C)C(C)(C#N)NC(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
CN(CC(=O)NC(C)(C)C)C(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
Cc1cc(SCCCCC(N)=O)nc2ccccc12,test_scaffolds
CN(C)C(=O)Cn1cc(C(=O)N(C2CCCC2)C2CC2)nn1,test_scaffolds
CC(C)CN(C(=O)c1cn(CC(=O)N(C)C)nn1)C1CC1,test_scaffolds
NC(=O)CCCCSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
NC(=O)CCCCSc1nnnn1C1CCCC1,test_scaffolds
CSc1nc(-c2ccco2)nc(C)c1C(=O)NCc1cc(C)no1,test_scaffolds
NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1,test_scaffolds
NC(=O)c1ccc(C(=O)N2CCCC2c2cccc(F)c2)cc1,test_scaffolds
O=C(CCC(=O)N1CCCC1c1cccc(F)c1)Nc1nccs1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)Nc1ccc(-n2ccnc2)c(F)c1,test_scaffolds
CC(C)COc1ccccc1CNC(=O)C1CCCN1C(=O)C1CC1,test_scaffolds
CCC(=O)N1CCCC(C(=O)NCc2ccccc2OCC(C)C)C1,test_scaffolds
O=C(NCc1ccccc1-n1ccnc1)c1cn2cccnc2n1,test_scaffolds
CC(COc1ccc(F)cc1F)NC(=O)c1ccc[nH]1,test_scaffolds
CC(=O)OCC1OC(n2cc(Cl)c(=O)[nH]c2=O)CC1OC(C)=O,test_scaffolds
COc1ccc(N(C)C(=O)c2cc(Cl)c3c(c2)OCCCO3)cn1,test_scaffolds
COc1ccc(N(C)C(=O)CCc2c[nH]c3ccccc23)cn1,test_scaffolds
NS(=O)(=O)c1cnccc1Nc1cccc(CO)c1,test_scaffolds
Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3N)ccc12,test_scaffolds
C=CCOc1cccc(NC(=O)CN2CCCS2(=O)=O)c1,test_scaffolds
C=CCOc1cccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)c1,test_scaffolds
COCCOc1ccc(NC(=O)c2cccc3ncccc23)cc1F,test_scaffolds
N#Cc1cccnc1N1CCCN(C(=O)c2cc(Cl)ccn2)CC1,test_scaffolds
CC(NC(=O)c1ccc[nH]1)c1ccc(F)c(Cl)c1,test_scaffolds
CN(CCC(F)(F)F)C(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
CN(CCC(F)(F)F)C(=O)c1cc(-c2cccnc2)on1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)N(C)CCC(F)(F)F,test_scaffolds
CN(CCC(F)(F)F)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
CN(CCC(F)(F)F)C(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
CN(CCC(F)(F)F)C(=O)c1cnc2ccccn2c1=O,test_scaffolds
Cc1ccc(-c2nc(CC(=O)N(C)CCC(F)(F)F)cs2)o1,test_scaffolds
O=C(Oc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccn1,test_scaffolds
Cc1cc(=O)oc2cc(OC(=O)c3ccnc(-n4cncn4)c3)ccc12,test_scaffolds
Cc1cc(Cl)ccc1OC(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
CCOc1ccc(OC(=O)c2ccnc(-n3cncn3)c2)cc1,test_scaffolds
Cc1ccc(OC(=O)c2ccnc(-n3cncn3)c2)c(C)c1,test_scaffolds
Cc1ccc(OC(=O)c2nc3ncc(Br)cn3n2)c(C)c1,test_scaffolds
COc1ccccc1OC(=O)c1nc2ncc(Br)cn2n1,test_scaffolds
CCN(C(=O)Cn1c(C)c(C)sc1=O)c1ccc(F)cc1,test_scaffolds
C#CCN(C(=O)c1ccc(C)[nH]c1=O)C1CCCCC1,test_scaffolds
Cc1cnn(CCC(=O)NC(C)C(=O)NCc2ccco2)c1,test_scaffolds
CCC1CCCN(C(=O)c2nc3ncc(Br)cn3n2)C1,test_scaffolds
CN(Cc1csc2ccccc12)C(=O)c1c[nH]c2ncccc12,test_scaffolds
CCn1cnnc1CNC(=O)c1cnn(C)c1-n1c(C)ccc1C,test_scaffolds
CCn1cnnc1CNC(=O)C1(c2cccc(Cl)c2)CCOCC1,test_scaffolds
CC(NC(N)=O)C(=O)Nc1ccc2ncccc2c1,test_scaffolds
CCc1nc(CC(=O)Nc2ccc3ncccc3c2)cs1,test_scaffolds
CNC(=O)c1ccc(OC)c(NC(=O)Cn2c(C)c(C)sc2=O)c1,test_scaffolds
CCC(C)NC(=O)C(C)NC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)CCCNC(=O)c1ccc(F)cc1,test_scaffolds
CCN(C(=O)Cn1c(C)c(C)sc1=O)c1ccccc1C,test_scaffolds
O=C(NCc1cccc(N2CCOC2=O)c1)c1c[nH]c2ncccc12,test_scaffolds
CC(=O)NC(C)C(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
COC(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
Cc1cccc(NC(=O)C2CCCN(C(=O)CCOC(C)C)C2)n1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)n(C)n1,test_scaffolds
COc1ccc(CCC(C)NS(=O)(=O)c2cnn(C)c2)cc1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccsc1)C1CC1,test_scaffolds
O=S(=O)(c1ccc2c(c1)CCC2)N(Cc1ccsc1)C1CC1,test_scaffolds
O=S(=O)(C1=Cc2ccccc2CC1)N(Cc1ccsc1)C1CC1,test_scaffolds
O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1csnn1,test_scaffolds
CN1CC(C(=O)Nc2ccc(-c3cn4cccnc4n3)cc2)CC1=O,test_scaffolds
Cc1nc(NC(=O)NCc2cccc(C(=O)N3CCCC3)c2)oc1C,test_scaffolds
Cc1cc(NC(=O)N(Cc2cccc(O)c2)C2CC2)n(C(C)(C)C)n1,test_scaffolds
Cc1cccc(C)c1OC1CCN(C(=O)Nc2nc(C)c(C)o2)CC1,test_scaffolds
CCN(CC)C(=O)C1(NC(=O)c2ccc(=O)[nH]c2)CCCCC1,test_scaffolds
Cc1ccccc1CN(Cc1cccnc1)C(=O)c1c(C)noc1C,test_scaffolds
CCC(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccc(Cl)cc1,test_scaffolds
C=CCN(Cc1ccc(OC)cc1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CC(=O)NCCC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
COc1ccc(NC(=O)CCNC(=O)c2ccsc2)c(Cl)c1,test_scaffolds
COc1ccc(NC(=O)c2sccc2-n2cnnn2)c(Cl)c1,test_scaffolds
NC(=O)c1ccc(NC(=O)NCCc2ccc(O)cc2)cc1,test_scaffolds
O=C(NCCc1ccc(O)cc1)Nc1cccc2cccnc12,test_scaffolds
CC(Cc1ccccc1F)NC(=O)c1ccccc1-n1cnnn1,test_scaffolds
O=C(CNC(=O)C1CCC(=O)N1)Nc1ccc(Cl)cc1,test_scaffolds
O=C(c1c[nH]c2ncccc12)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)N(C)C(C)c1cccnc1,test_scaffolds
Cc1cc(C(=O)Nc2cccnc2N2CCOCC2)n(C)n1,test_scaffolds
CCn1c(C(C)NC(=O)Cc2cccc(OC)c2)nc2ccccc21,test_scaffolds
O=C(Cc1cn2ccccc2n1)Nc1cccnc1N1CCOCC1,test_scaffolds
COc1ccc(NC(C)=O)c(NC(=O)CCOc2ccccc2F)c1,test_scaffolds
COc1ccc(NC(C)=O)c(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
CC(c1ccco1)N(C(=O)C1CCC(=O)NC1)C1CC1,test_scaffolds
COc1ccc(C(=O)N(C2CC2)C(C)c2ccco2)cc1,test_scaffolds
COc1ccc(C(=O)N(C2CC2)C(C)c2ccco2)c(F)c1,test_scaffolds
CC(NC(=O)Nc1ccccn1)c1cccc(N2CCCC2=O)c1,test_scaffolds
COc1ncccc1C(=O)NC(C)c1cccc(N2CCCC2=O)c1,test_scaffolds
CCOc1c(Cl)cccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
Cc1cc(C(=O)Nc2ccc(-n3nccc3C(F)(F)F)cc2)n(C)n1,test_scaffolds
CC(NC(=O)CCc1cnn(C)c1)c1ccc(N2CCCC2=O)cc1,test_scaffolds
CCN(C(=O)c1cc(Br)c[nH]1)C(C)c1ccc(C#N)cc1,test_scaffolds
O=C1CCC(C(=O)Nc2ccc(C(=O)NC3CCCCC3)cc2)CN1,test_scaffolds
Cc1cc(C(=O)N(C)c2cccc3ccccc23)n(C)n1,test_scaffolds
Cc1nc(C)c(CCC(=O)N(C)c2cccc3ccccc23)c(=O)[nH]1,test_scaffolds
CN(C(=O)c1n[nH]c(=O)c2ccccc12)c1ccc(F)c(F)c1,test_scaffolds
CN(C(=O)CN1CCCS1(=O)=O)c1ccc(F)c(F)c1,test_scaffolds
Cc1noc(C)c1CCC(=O)N(C)c1ccc(F)c(F)c1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)N(C)c3ccc(F)c(F)c3)c2n1,test_scaffolds
CN(CCc1ccc(F)cc1)C(=O)c1ccccc1-n1cnnn1,test_scaffolds
CC(=O)NC(C)C(=O)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1cc(C2CC2)on1,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc(Cl)c(S(C)(=O)=O)c1,test_scaffolds
Cc1cc(C(=O)Nc2cc(Cl)ccc2OCC2CCCO2)n(C)n1,test_scaffolds
O=C(Oc1ccccc1)N1CCCN(C(=O)c2ccccn2)CC1,test_scaffolds
COc1c(Cl)cccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CC(=O)Nc1cc(C(=O)Nc2c3c(nn2C)CCC3)ccc1C,test_scaffolds
CC=Cc1cc(C(=O)Nc2c3c(nn2C)CCC3)cc(OC)c1OC,test_scaffolds
Cn1cc(CC(=O)NCCCc2nc3ccccc3[nH]2)c2ccccc21,test_scaffolds
COC(=O)CCC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
CCOCC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
CCOC(C)C(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
COC(C)C(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
Cc1cnn(CCC(=O)Nc2ccc(OC(F)F)c3ncccc23)c1,test_scaffolds
CN(Cc1nc2ccccc2[nH]1)C(=O)CN(C)c1ccccc1,test_scaffolds
COc1c(Cl)cccc1NC(=O)CN1CCCS1(=O)=O,test_scaffolds
COc1ccc(NC(=O)COCC(F)(F)F)c2cccnc12,test_scaffolds
COc1ccc(NC(=O)CCOC(C)C)c2cccnc12,test_scaffolds
Cc1ccccc1CN(Cc1cccnc1)C(=O)C1CCC(=O)N1,test_scaffolds
O=C(CCNC(=O)c1ccc(-c2ccco2)[nH]c1=O)NC1CCCC1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N(C)CCC(F)(F)F)cc2c1,test_scaffolds
CC(=O)NC(C)C(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CCOC(=O)C1(NC(=O)C2CCC(=O)NC2)CCCC1,test_scaffolds
CCOC(=O)C1(NC(=O)Cn2cnc3ccccc3c2=O)CCCC1,test_scaffolds
CCOC(=O)C1(NC(=O)C2CC=CCC2)CCCC1,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(O)c(Cl)c1)n2C,test_scaffolds
CC(C)C(NC(=O)c1cc[nH]n1)c1nc(-c2ccccc2)no1,test_scaffolds
CSc1nc(C(=O)NC(C)C(=O)NC2CCCC2)c2ccccn12,test_scaffolds
Cc1cc(C(=O)Nc2c3c(nn2C)CCC3)c(C)n1C1CC1,test_scaffolds
Cc1cc(C(=O)NC(C)C(=O)NC(C)(C)C)c2c(=O)[nH]n(C)c2n1,test_scaffolds
O=C1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CCN1,test_scaffolds
CCN(Cc1cnn(C)c1)C(=O)C1(c2ccccc2)CCC1,test_scaffolds
CCN(Cc1cnn(C)c1)C(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
O=C(NCCOc1ccc(Br)cc1)c1ccc[nH]1,test_scaffolds
CCC(C)NC(=O)C(C)NC(=O)c1cc(C)nc2c1c(=O)[nH]n2C,test_scaffolds
CCOCCOC(C)C(=O)N1CCC(c2cc3ccccc3[nH]2)CC1,test_scaffolds
COC(=O)NCC(=O)N1CCC(c2cc3ccccc3[nH]2)CC1,test_scaffolds
CC(NC(N)=O)C(=O)N1CCC(c2cc3ccccc3[nH]2)CC1,test_scaffolds
COc1ccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)c(Cl)c1,test_scaffolds
COc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c(Cl)c1,test_scaffolds
CC(C)(C)n1cc(NC(=O)CCc2ccc(F)c(F)c2)cn1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)Nc3cnn(C(C)(C)C)c3)cs2)o1,test_scaffolds
Cc1ccccc1C(CC(=O)Nc1cnn(C(C)(C)C)c1)NC(N)=O,test_scaffolds
CC(C)(C)n1cc(NC(=O)c2cc(=O)c3ccccc3o2)cn1,test_scaffolds
CC(NC(=O)Nc1ccccc1)C(=O)Nc1cnn(C(C)(C)C)c1,test_scaffolds
CN1CC(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)CC1=O,test_scaffolds
O=C(Cn1cc(-c2ccccc2)cn1)NC1CCCCC1,test_scaffolds
FC(F)(F)c1ccn(Cc2ccc(-n3cccn3)cc2)n1,test_scaffolds
C#CCN(CC(=O)N(C)CC1CC1)Cc1ccc(F)cc1,test_scaffolds
NC(=O)C(c1ccccc1)N1CCC(c2cc3ccccc3[nH]2)CC1,test_scaffolds
C#CCN(Cc1ccc(F)cc1)S(=O)(=O)N1CCOCC1,test_scaffolds
CC(NS(=O)(=O)N1CCCCCC1)C(=O)NCc1ccco1,test_scaffolds
O=C(Nc1ccc(OCc2ccccn2)c(Cl)c1)N1CCCC1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2cccc(S(N)(=O)=O)c2)cn1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)N2CC3CC4CC(C3)CC2C4)cn1,test_scaffolds
Cc1nc(NC(=O)NCCN2c3ccccc3CC2C)oc1C,test_scaffolds
CC(C)NC(=O)CNC(=O)N1CCC(c2cc3ccccc3[nH]2)CC1,test_scaffolds
CC(=O)NCCCNC(=O)N1CCC(c2cc3ccccc3[nH]2)CC1,test_scaffolds
CC(NC(=O)N1CCCCC1C)c1ccc(N2CCCC2=O)cc1,test_scaffolds
CC1CCN(C(=O)NC(C)c2cccc(N3CCCC3=O)c2)CC1,test_scaffolds
CC1CCCN(C(=O)NC(C)c2cccc(N3CCCC3=O)c2)C1,test_scaffolds
CC1CC(C)CN(C(=O)NC(C)c2cccc(N3CCCC3=O)c2)C1,test_scaffolds
CC(NC(=O)N1CCCC(CO)C1)c1ccc(N2CCCC2=O)cc1,test_scaffolds
CC1CCN(C(=O)NC(C)c2ccc(N3CCCC3=O)cc2)CC1,test_scaffolds
CC1CC(C)CN(C(=O)NC(C)c2ccc(N3CCCC3=O)cc2)C1,test_scaffolds
COc1ccc2c(c1)CN(C(=O)NCc1cccc(C#N)c1)CC2,test_scaffolds
Cc1ccc(CC(=O)C(C#N)c2nc3ccccc3[nH]2)s1,test_scaffolds
N#CC(C(=O)Cn1ccc2ccc(Cl)cc21)c1nc2ccccc2[nH]1,test_scaffolds
O=C(CSc1nnnn1C1CCCC1)OC1CCCCC1,test_scaffolds
CC(OCC1CCCO1)C(=O)NCCc1ccccc1F,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)C(C)OCC1CCCO1,test_scaffolds
C=CCOC(C)C(=O)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
COc1ccc(C(C)N(C)C(=O)C(C)OCC2CCCO2)cc1,test_scaffolds
CC(OCC1CCCO1)C(=O)NCc1cccc(C#N)c1,test_scaffolds
CC(OCC1CCCO1)C(=O)N(Cc1cccc(Cl)c1)C(C)C,test_scaffolds
CC(OCC1CCCO1)C(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
CC(OCC1CCCO1)C(=O)Nc1ccccc1-n1cnnn1,test_scaffolds
CCC1CCC(CNC(=O)Cn2cnnn2)CC1,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(C(=O)NC(C)(C)C)cc1,test_scaffolds
Cc1cc(C(=O)N2CCCC(C)C2)ccc1NC(=O)c1cccs1,test_scaffolds
CC1CC1C(=O)Oc1ccc(C(=O)Nc2cccnc2)cc1,test_scaffolds
CN(C)C(C(=O)Nc1cccc(N2CCCC2=O)c1)c1ccccc1,test_scaffolds
Cn1cc(C2CC2C(=O)Nc2ccc3[nH]ncc3c2)cn1,test_scaffolds
CC(NC(=O)c1c(O)cc(F)cc1F)c1ccc2c(c1)OCCCO2,test_scaffolds
O=C(c1c(O)cc(F)cc1F)N(Cc1ccco1)C1CC1,test_scaffolds
CN(C)C(C(=O)NCc1ccnc(-n2cccn2)c1)c1ccccc1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)C2CC2c2cnn(C)c2)c1,test_scaffolds
CCC(=O)N1CCCC(C(=O)NCc2ccccc2CO)C1,test_scaffolds
O=C(Cc1ccc(OC(F)(F)F)cc1)NCc1ccccc1CO,test_scaffolds
O=C(NCc1ccccc1CO)c1ccccc1COc1ccccc1,test_scaffolds
O=C(NCc1ccccc1CO)c1cc(-c2ccccc2F)on1,test_scaffolds
O=C(Cc1ccc(OC(F)F)cc1)NCc1ccccc1CO,test_scaffolds
Cn1cc(C2CC2C(=O)Nc2ccccc2NCC(F)(F)F)cn1,test_scaffolds
CS(=O)(=O)c1nc(C(=O)Nc2cc[nH]n2)c2ccccn12,test_scaffolds
O=C(Nc1cc[nH]n1)c1cccc(OCc2cn3ccccc3n2)c1,test_scaffolds
CC(C)(C)OC(=O)NCc1c(F)cnc2[nH]ccc12,test_scaffolds
CC(C)(C)OC(=O)NCc1c(C(F)(F)F)cnc2[nH]ccc12,test_scaffolds
COC(=O)c1cc2cc(Br)cnc2[nH]1,test_scaffolds
COC(=O)c1ccc2c(n1)N(C(=O)OC(C)(C)C)CC2,test_scaffolds
CC(C)(C)OC(=O)Nc1nc2[nH]ccc2cc1Cl,test_scaffolds
CC(=O)N1CCCC1c1nc2cc(Br)ccc2[nH]1,test_scaffolds
COC(=O)c1ccc2[nH]c(C3CCCN3C(=O)OC(C)(C)C)nc2c1,test_scaffolds
CC(C)(C)OC(=O)N1CCC2(CCC(=O)CC2)C1,test_scaffolds
CCOC(=O)c1cccc2c1CN(C(=O)OC(C)(C)C)C2,test_scaffolds
CCC#CC(=O)c1c[nH]c2ncc(Br)cc12,test_scaffolds
Cc1ccc2c(F)c(F)cc(Br)c2n1,test_scaffolds
Cn1cccc1C(=O)OCc1coc(-c2ccccc2)n1,test_scaffolds
Cc1nc(CSc2ncnc3c2cnn3-c2ccccc2)cs1,test_scaffolds
Cc1ccc2cccc(OCc3c(C)noc3C)c2n1,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(C#N)cc2OC)s1,test_scaffolds
CCCOc1ccccc1OCC(=O)N1CCC(C)CC1,test_scaffolds
CCCOc1ccccc1OCC(=O)N1CCCCC1,test_scaffolds
CC1CC(C)CN(C(=O)COc2ccc(F)c(F)c2)C1,test_scaffolds
CC1CCCCN1C(=O)COc1ccc(F)c(F)c1,test_scaffolds
C=CCc1ccccc1OCC(=O)N1CCC(C)CC1,test_scaffolds
NC(=O)c1ccc(OCc2coc(-c3ccccc3)n2)cc1,test_scaffolds
COc1cccc(C(N)=O)c1OCCOc1ccc(C#N)cc1,test_scaffolds
COc1cccc(C(N)=O)c1OCCOc1ccccc1,test_scaffolds
CC(C)c1ccccc1NCC(=O)NCC1CCCO1,test_scaffolds
COc1ccccc1OCCOc1ccccc1F,test_scaffolds
COc1ccc(C(C)=O)c(OCC(=O)N2CCCCC2C)c1,test_scaffolds
O=C1CCC(C(=O)NCCc2c[nH]c3ccccc23)N1,test_scaffolds
CCC(=O)c1ccc(OC(=O)c2ccccc2S(C)(=O)=O)cc1,test_scaffolds
CCC(=O)c1ccc(OC(=O)C(C)NC(=O)c2ccccc2)cc1,test_scaffolds
CCC(=O)c1ccc(OC(=O)c2ccc(NC(N)=O)cc2)cc1,test_scaffolds
CCC(=O)c1ccc(OC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1,test_scaffolds
CCC(=O)c1ccc(OC(=O)c2ccncc2)cc1,test_scaffolds
CCOc1cccc(NCC(=O)NCC2CCCO2)c1,test_scaffolds
CCOc1cccc(NCC(=O)NCc2ccco2)c1,test_scaffolds
O=C(CNC(=O)c1ccnc2ccccc12)NC1CC1,test_scaffolds
O=C(CNc1cccc(OCC2CCCO2)c1)N1CCCCCC1,test_scaffolds
CC(C)Oc1ccccc1NCC(=O)NCC1CCCO1,test_scaffolds
CC(C)Oc1ccccc1NCC(=O)NCc1ccco1,test_scaffolds
CC(C)Oc1cccc(NCC(=O)NCC2CCCO2)c1,test_scaffolds
CC(C)Oc1cccc(NCC(=O)NCc2ccco2)c1,test_scaffolds
O=C(CNc1ccccc1OCC1CCCO1)N1CCCCCC1,test_scaffolds
CC(C)C(=O)Nc1ccc(NCC(=O)NCC2CCCO2)cc1,test_scaffolds
CC(C)C(=O)Nc1ccc(NCC(=O)NCc2ccco2)cc1,test_scaffolds
CCC(=O)Nc1cccc(NCC(=O)NCC2CCCO2)c1,test_scaffolds
CCC(=O)Nc1cccc(NCC(=O)NCc2ccco2)c1,test_scaffolds
CC(C)C(=O)Nc1cccc(NCC(=O)NCC2CCCO2)c1,test_scaffolds
CC(C)C(=O)Nc1cccc(NCC(=O)NCc2ccco2)c1,test_scaffolds
CC(=O)Nc1cccc(NCC(=O)NCC2CCCO2)c1,test_scaffolds
CC(=O)Nc1cccc(NCC(=O)NCc2ccco2)c1,test_scaffolds
O=C(CNCc1ccccc1Cl)NCC1CCCO1,test_scaffolds
CCC(NC(=O)CNCc1ccccc1Cl)c1ccccc1,test_scaffolds
O=C(CNc1ccc(C(=O)N2CCOCC2)cc1)N1CCCCCC1,test_scaffolds
COc1ccc2[nH]c(C(=O)Cc3cccnc3)cc2c1,test_scaffolds
CCC1CN(C(=O)Cn2nc(C)nc2-c2ccccc2)CCO1,test_scaffolds
Cc1nc(-c2ccccc2)n(CC(=O)NCCc2cccs2)n1,test_scaffolds
Cc1nc(-c2ccccc2)n(CC(=O)N2CCOC(C)C2)n1,test_scaffolds
Cc1nc(-c2ccccc2)n(CC(=O)N2CCOCC2)n1,test_scaffolds
CCC1CN(C(=O)Cn2nc(C)nc2-c2ccccc2C)CCO1,test_scaffolds
O=C(CNc1ccc(C(=O)N2CCCC2)cc1)NCc1ccco1,test_scaffolds
CC(C)NC(=O)c1cccc(NCC(=O)NCC2CCCO2)c1,test_scaffolds
CC(C)NC(=O)c1cccc(NCC(=O)NCc2ccco2)c1,test_scaffolds
O=C(CNc1cccc(C(F)(F)F)c1)NCC1CCCO1,test_scaffolds
CC(C)(C)NC(=O)c1ccc(NCC(=O)NCC2CCCO2)cc1,test_scaffolds
CC(C)(C)NC(=O)c1ccc(NCC(=O)NCc2ccco2)cc1,test_scaffolds
COC(=O)c1cnc2c(-c3ccc(Cl)cc3)c(C)nn2c1C,test_scaffolds
CC(C)(C)C(=O)Nc1cccc(NCC(=O)NCC2CCCO2)c1,test_scaffolds
N#CC1(C#N)COC2=C(CCCC2)C1(C#N)C(N)=O,test_scaffolds
CC(C)(C)C(=O)Nc1cccc(NCC(=O)NCc2ccco2)c1,test_scaffolds
COc1ccc(C(=O)c2cc(OC)c3c(c2)OCO3)cc1O,test_scaffolds
COCCCNc1nc2c(c(C#N)c1C#N)CCCC2,test_scaffolds
CCC(=O)Nc1ccc(NCC(=O)NCC2CCCO2)cc1,test_scaffolds
CCC(=O)Nc1ccc(NCC(=O)NCc2ccco2)cc1,test_scaffolds
O=C(NCc1cccnc1)c1ncoc1-c1ccc2c(c1)OCCO2,test_scaffolds
Cc1cccc2nc(-c3nnc(Cc4ccc(Cl)cc4)o3)c(F)n12,test_scaffolds
CCc1nc2onc(-c3ccc(C)s3)c2c(=O)[nH]1,test_scaffolds
O=C(CNc1cccc(C(=O)N2CCOCC2)c1)NC1CCCCC1,test_scaffolds
Cc1cccn2c(F)c(-c3nnc(Cc4ccccc4)o3)nc12,test_scaffolds
Fc1c(-c2nnc(Cc3ccccc3)o2)nc2ccccn12,test_scaffolds
Fc1c(-c2nnc(Cc3ccccc3)o2)nc2ccc(Cl)cn12,test_scaffolds
Cc1ccn2c(F)c(-c3nnc(Cc4ccccc4)o3)nc2c1,test_scaffolds
Cc1cccc2nc(-c3nnc(Cc4ccccc4)o3)c(F)n12,test_scaffolds
COc1cc(C2C3=C(COC3=O)Nc3ccccc32)cc2c1OCO2,test_scaffolds
COc1ccc(-c2c(-c3cc(OC)c4c(c3)OCO4)noc2N)cc1,test_scaffolds
COc1ccc(CNCC(=O)NC(C)c2ccccc2)cc1,test_scaffolds
COc1ccc(CNCC(=O)NCC2CCCO2)cc1,test_scaffolds
COc1ccc(CNCC(=O)NCc2ccccc2Cl)cc1,test_scaffolds
CCNC(=O)c1cccc(NCC(=O)NCC2CCCO2)c1,test_scaffolds
CCNC(=O)c1cccc(NCC(=O)NCc2ccco2)c1,test_scaffolds
CN(C)C(=O)c1ccc(NCC(=O)NCC2CCCO2)cc1,test_scaffolds
CN(C)C(=O)c1cccc(NCC(=O)NCC2CCCO2)c1,test_scaffolds
CC1CCN(C(=O)CNc2ccc3ccccc3c2)CC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)CNc2ccc3ccccc3c2)CC1,test_scaffolds
CNC(=O)c1cccc(NCC(=O)NCC2CCCO2)c1,test_scaffolds
CNC(=O)c1cccc(NCC(=O)NCc2ccco2)c1,test_scaffolds
CCNC(=O)c1ccc(NCC(=O)NCC2CCCO2)cc1,test_scaffolds
CCNC(=O)c1ccc(NCC(=O)NCc2ccco2)cc1,test_scaffolds
CC(C)NC(=O)c1ccc(NCC(=O)NCC2CCCO2)cc1,test_scaffolds
CC(C)NC(=O)c1ccc(NCC(=O)NCc2ccco2)cc1,test_scaffolds
O=C(CNc1cccc(Br)c1)NCC1CCCO1,test_scaffolds
NC(=O)c1cccc(NCC(=O)NCC2CCCO2)c1,test_scaffolds
NC(=O)c1cccc(NCC(=O)NCc2ccco2)c1,test_scaffolds
O=C(CNc1cccc(C(=O)N2CCCC2)c1)N1CCOCC1,test_scaffolds
CN(C(=O)CNc1cccc(C(=O)N2CCCC2)c1)c1ccccc1,test_scaffolds
Cc1cccc(C(=O)NCCC(=O)Nc2cccnc2)n1,test_scaffolds
CSc1ccc(C)c(C(=O)NCCC(=O)Nc2cccnc2)c1,test_scaffolds
O=C(CCNC(=O)c1cccc(OC(F)F)c1)Nc1cccnc1,test_scaffolds
Cc1nc(S(=O)(=O)N2CCC3(CCCCC3)CC2)cn1C,test_scaffolds
O=C(CNc1cccc(NC(=O)c2ccco2)c1)Nc1ccccc1,test_scaffolds
O=C(CNc1cccc(NC(=O)c2ccco2)c1)NCC1CCCO1,test_scaffolds
CN(C(=O)CNc1cccc(NC(=O)c2ccco2)c1)c1ccccc1,test_scaffolds
CC(C)(C)NC(=O)c1cccc(NCC(=O)NCC2CCCO2)c1,test_scaffolds
CC(C)(C)NC(=O)c1cccc(NCC(=O)NCc2ccco2)c1,test_scaffolds
CNC(=O)c1ccc(NCC(=O)NCC2CCCO2)cc1,test_scaffolds
CNC(=O)c1ccc(NCC(=O)NCc2ccco2)cc1,test_scaffolds
CCC(NCC(=O)N(C)Cc1ccccc1)c1ccccc1,test_scaffolds
CCC(NCC(=O)NC(C)c1ccccc1)c1ccccc1,test_scaffolds
CCC(NCC(=O)NCC1CCCO1)c1ccccc1,test_scaffolds
CCC(NCC(=O)NCc1ccccc1Cl)c1ccccc1,test_scaffolds
CCC(=O)Nc1cccc(NCC(=O)NCC2CCCO2)c1C,test_scaffolds
CCC(=O)Nc1cc(NCC(=O)NCC2CCCO2)ccc1C,test_scaffolds
CCC(=O)Nc1cc(NCC(=O)NCc2ccco2)ccc1C,test_scaffolds
Cc1c(NCC(=O)N2CCc3ccccc32)cccc1NC(=O)C1CC1,test_scaffolds
CC(C)N1C(=O)c2ccccc2NC1(C)c1cccs1,test_scaffolds
CC(C)N1C(=O)c2ccccc2NC1c1cccnc1,test_scaffolds
CCCN1C(=O)c2ccccc2NC1(C)c1cccs1,test_scaffolds
CCN1C(=O)c2ccccc2NC1(C)c1cccs1,test_scaffolds
CN1C(=O)c2ccccc2NC1(C)c1cccs1,test_scaffolds
COCCCN1C(=O)c2ccccc2NC1(C)c1cccs1,test_scaffolds
COCCCN1C(=O)c2ccccc2NC1c1sccc1C,test_scaffolds
COCCCN1C(=O)c2ccccc2NC1c1ccc(C)s1,test_scaffolds
COCCCN1C(=O)c2ccccc2NC1c1cccnc1,test_scaffolds
COCCCN1C(=O)c2ccccc2NC1c1cccs1,test_scaffolds
CCCCN1C(=O)c2ccccc2NC1c1cccnc1,test_scaffolds
CCCCN1C(=O)c2ccccc2NC1c1cccs1,test_scaffolds
COCCN1C(=O)c2ccccc2NC1(C)c1cccs1,test_scaffolds
O=C1c2ccccc2NC2(CCCC2)N1Cc1ccccc1,test_scaffolds
CC1(c2ccco2)Nc2ccccc2C(=O)N1Cc1ccccc1,test_scaffolds
C=CCN1C(=O)c2ccccc2NC1(C)c1cccs1,test_scaffolds
Nc1ccc(S(=O)(=O)N2CCCC2)cc1Br,test_scaffolds
CCN(CC)C(=O)c1c(C)nc(N)nc1-c1ccco1,test_scaffolds
COCCOc1cccc(-c2cc(-c3cccc(N)c3)n[nH]2)c1,test_scaffolds
CCOCCOc1cccc(-c2cc(-c3cccc(N)c3)n[nH]2)c1,test_scaffolds
CCOc1ccccc1-c1cc(-c2cccc(N)c2)n[nH]1,test_scaffolds
COc1ccccc1-c1cc(-c2cccc(N)c2)n[nH]1,test_scaffolds
CC(C)Oc1ccccc1-c1cc(-c2cccc(N)c2)n[nH]1,test_scaffolds
COCCOc1ccccc1-c1cc(-c2cccc(N)c2)n[nH]1,test_scaffolds
CCOCCOc1ccccc1-c1cc(-c2cccc(N)c2)n[nH]1,test_scaffolds
COc1ccc(-c2cc(-c3ccccc3N)[nH]n2)cc1,test_scaffolds
COc1ccc(-c2cc(-c3ccccc3N)n[nH]2)c(OC)c1,test_scaffolds
COc1ccc(-c2cc(-c3ccc(N)cc3)n[nH]2)c(OC)c1,test_scaffolds
CCOc1ccc(-c2cc(-c3ccc(N)cc3)n[nH]2)cc1,test_scaffolds
COc1cccc(-c2cc(-c3ccccc3N)n[nH]2)c1,test_scaffolds
COCCOc1ccc(-c2cc(-c3ccccc3N)n[nH]2)cc1,test_scaffolds
CCOCCOc1ccc(-c2cc(-c3ccccc3N)n[nH]2)cc1,test_scaffolds
COCCOc1cccc(-c2cc(-c3ccccc3N)n[nH]2)c1,test_scaffolds
CCOCCOc1cccc(-c2cc(-c3ccccc3N)n[nH]2)c1,test_scaffolds
CCOc1ccccc1-c1cc(-c2ccccc2N)n[nH]1,test_scaffolds
COc1ccccc1-c1cc(-c2ccccc2N)n[nH]1,test_scaffolds
COCCOc1ccccc1-c1cc(-c2ccccc2N)n[nH]1,test_scaffolds
CCOCCOc1ccccc1-c1cc(-c2ccccc2N)n[nH]1,test_scaffolds
CCOc1cccc(-c2cc(-c3ccc(N)cc3)n[nH]2)c1,test_scaffolds
COCCOc1ccc(-c2cc(-c3ccc(N)cc3)n[nH]2)cc1,test_scaffolds
CCOCCOc1ccc(-c2cc(-c3ccc(N)cc3)n[nH]2)cc1,test_scaffolds
COCCOc1cccc(-c2cc(-c3ccc(N)cc3)n[nH]2)c1,test_scaffolds
CCOCCOc1cccc(-c2cc(-c3ccc(N)cc3)n[nH]2)c1,test_scaffolds
CCOc1ccccc1-c1cc(-c2ccc(N)cc2)n[nH]1,test_scaffolds
CC(C)Oc1ccccc1-c1cc(-c2ccc(N)cc2)n[nH]1,test_scaffolds
COCCOc1ccccc1-c1cc(-c2ccc(N)cc2)n[nH]1,test_scaffolds
CCOCCOc1ccccc1-c1cc(-c2ccc(N)cc2)n[nH]1,test_scaffolds
COc1ccc(-c2cc(-c3cccc(N)c3)n[nH]2)cc1,test_scaffolds
Nc1cccc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)c1,test_scaffolds
COc1ccc(-c2cc(-c3cccc(N)c3)n[nH]2)c(OC)c1,test_scaffolds
CCOc1ccc(-c2cc(-c3cccc(N)c3)n[nH]2)cc1,test_scaffolds
CCOc1cccc(-c2cc(-c3cccc(N)c3)n[nH]2)c1,test_scaffolds
COc1cccc(-c2cc(-c3cccc(N)c3)n[nH]2)c1,test_scaffolds
Nc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)cc1,test_scaffolds
COCCOc1ccc(-c2cc(-c3cccc(N)c3)n[nH]2)cc1,test_scaffolds
CCOCCOc1ccc(-c2cc(-c3cccc(N)c3)n[nH]2)cc1,test_scaffolds
CC(C)Oc1cccc(-c2cc(-c3cccc(N)c3)n[nH]2)c1,test_scaffolds
Nc1cccc(-c2cc(-c3cccc(Cl)c3)[nH]n2)c1,test_scaffolds
Nc1ccc(-c2cc(-c3cccc(Cl)c3)[nH]n2)cc1,test_scaffolds
Nc1cccc(-c2cc(-c3ccccc3F)[nH]n2)c1,test_scaffolds
Nc1ccc(-c2cc(-c3ccccc3F)[nH]n2)cc1,test_scaffolds
Nc1cccc(-c2cc(-c3ccc(F)cc3)[nH]n2)c1,test_scaffolds
Nc1ccc(-c2cc(-c3ccc(F)cc3)[nH]n2)cc1,test_scaffolds
Nc1cccc(-c2cc(-c3ccccc3Cl)[nH]n2)c1,test_scaffolds
Nc1ccc(-c2cc(-c3ccccc3Cl)[nH]n2)cc1,test_scaffolds
COc1cc(-c2cc(-c3cccc(N)c3)n[nH]2)cc(OC)c1OC,test_scaffolds
COc1cc(-c2cc(-c3ccc(N)cc3)n[nH]2)cc(OC)c1OC,test_scaffolds
Cc1cc(N)cc(C)c1OCCOc1ccccc1,test_scaffolds
Cc1csc(CCCCNC(=O)NC2CCC(C)CC2)n1,test_scaffolds
CC(Oc1cc(Cl)cc(Cl)c1)C(=O)N1CCCC(C(N)=O)C1,test_scaffolds
Cc1occc1-c1cc(NC(=O)NC2CCCCC2)n(CCO)n1,test_scaffolds
CN(Cc1ccccc1)C(=O)CC1NCCNC1=O,test_scaffolds
CC(NC(=O)CC1NCCNC1=O)c1ccccc1,test_scaffolds
O=C(CC1NCCNC1=O)NCc1cccs1,test_scaffolds
O=C(CC1NCCNC1=O)NCc1ccccc1Cl,test_scaffolds
Nc1cccc(CCC(=O)Nc2cccc(C(=O)N3CCCC3)c2)c1,test_scaffolds
Nc1ccccc1CCC(=O)Nc1cccc(C(=O)N2CCCC2)c1,test_scaffolds
CC(C)OC(=O)c1ccc(Cl)c(NC(=O)NCC2CCCO2)c1,test_scaffolds
c1cc(NCc2cccs2)cc(OCC2CCCO2)c1,test_scaffolds
Cc1noc(CNC(=O)NCCN(C)c2ccccc2)n1,test_scaffolds
CCN(CCNC(=O)NCc1nc(C)no1)c1ccccc1C,test_scaffolds
CC(=O)Nc1ccc(NCC(=O)NCC2CCCO2)cc1,test_scaffolds
CC(=O)Nc1ccc(NCC(=O)NCc2ccco2)cc1,test_scaffolds
CCN(CC(=O)NCC1CCCO1)c1ccccc1,test_scaffolds
O=C(CNc1ccc(Cl)cc1Cl)NCC1CCCO1,test_scaffolds
Cc1noc(CNC(=O)NCCNC(=O)Cc2cccc(F)c2)n1,test_scaffolds
O=C(CNc1ccccc1)Nc1cccc(C(=O)NCc2ccco2)c1,test_scaffolds
CC(=O)N(C)c1ccc(NCC(=O)NCC2CCCO2)cc1,test_scaffolds
CC(=O)N(C)c1ccc(NCC(=O)NCc2ccco2)cc1,test_scaffolds
CNC(=O)CCc1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
CNC(=O)CCc1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
Cc1cc(C)c(NCC(=O)NCC2CCCO2)c(C)c1,test_scaffolds
Cc1cc(C)c(NCC(=O)NCc2ccco2)c(C)c1,test_scaffolds
NC(=O)c1ccccc1NCC(=O)NCC1CCCO1,test_scaffolds
O=C(CNc1ccc(Cl)c(Cl)c1)NCC1CCCO1,test_scaffolds
O=C(CNc1cc(Cl)cc(Cl)c1)NCC1CCCO1,test_scaffolds
Cc1c(Cl)cccc1NCC(=O)NCC1CCCO1,test_scaffolds
COc1ccc(OC)c(NCC(=O)NCC2CCCO2)c1,test_scaffolds
COc1ccc(OC)c(NCC(=O)NCc2ccco2)c1,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CCCCOc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CC(C)COc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CC(C)CCOc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
C=CCOc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CC(C)Oc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
COCCOc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CC(C)COc1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
CC(C)COc1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CCCCOc1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CCCOc1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CC(C)CCOc1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
C=C(C)COc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
C=CCOc1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
CCOc1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
C=C(C)COc1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
C=C(C)COc1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
C=CCOc1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CCCCOc1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
CC(C)Oc1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
CC(C)Oc1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CCC(C)Oc1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
COCCOc1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CCCC(=O)Nc1ccc(Cl)c(NC(=O)CN2CCOCC2)c1,test_scaffolds
CCCC(=O)Nc1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CC(C)C(=O)Nc1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CCCCNC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CCCCNC(=O)c1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CC(C)NC(=O)c1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CCC(C)NC(=O)c1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CC(C)(C)NC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
COCCNC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
COCCNC(=O)c1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CC(C)NC(=O)c1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CC(C)(C)NC(=O)c1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CN(C)C(=O)CCc1cccc(NC(=O)CN2CCOCC2)c1,test_scaffolds
CN(C)C(=O)CCc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)CN2CCOCC2)c1C,test_scaffolds
CCC(=O)Nc1cc(NC(=O)CN2CCOCC2)ccc1C,test_scaffolds
CC(NC(=O)CNCc1ccccc1)c1ccccc1,test_scaffolds
O=C(CNCc1ccccc1)NCc1ccccc1Cl,test_scaffolds
O=C(CNCc1ccccc1)Nc1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
CCC(NC(=O)CNCc1ccccc1)c1ccccc1,test_scaffolds
CC(NCC(=O)N(C)Cc1ccccc1)c1ccccc1,test_scaffolds
CC(NCC(=O)NCC1CCCO1)c1ccccc1,test_scaffolds
COc1ccc(CNC(=O)CNC(C)c2ccccc2)cc1,test_scaffolds
CCC(NC(=O)CNC(C)c1ccccc1)c1ccccc1,test_scaffolds
COC(=O)c1ccc(NCC(=O)NCC2CCCO2)cc1,test_scaffolds
O=C(CNc1ccccc1Br)NCC1CCCO1,test_scaffolds
Cc1ccc(NCC(=O)NCC2CCCO2)cc1Cl,test_scaffolds
Cc1ccc(NCC(=O)NCc2ccco2)cc1Cl,test_scaffolds
O=C(CNc1cccc(Cl)c1Cl)NCC1CCCO1,test_scaffolds
O=C(CNc1cccc(Cl)c1Cl)NCc1ccco1,test_scaffolds
CCOc1ccccc1NCC(=O)NCC1CCCO1,test_scaffolds
Cc1cccc(C)c1NCC(=O)NCC1CCCO1,test_scaffolds
Cc1cccc(C)c1NCC(=O)NCc1ccco1,test_scaffolds
O=C(CNc1cc(Cl)ccc1Cl)NCC1CCCO1,test_scaffolds
CCc1cccc(C)c1NCC(=O)NCC1CCCO1,test_scaffolds
CCc1cccc(C)c1NCC(=O)NCc1ccco1,test_scaffolds
Cc1ccc(Cl)cc1NCC(=O)NCC1CCCO1,test_scaffolds
COCC(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
Cn1nnnc1SCC(O)COCc1ccccc1,test_scaffolds
CC(OCC(O)CSc1nnnn1C)c1ccc(Cl)cc1,test_scaffolds
N#Cc1cnn(-c2ccc(C(=O)NCCc3ccccn3)cc2)c1N,test_scaffolds
Cc1cc(CN(C)C(=O)c2ccc(-n3ncc(C#N)c3N)cc2)no1,test_scaffolds
CCN(C(=O)c1ccc(-n2ncc(C#N)c2N)cc1)C1CCCC1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N=c2[nH]c(C)cs2)c(C)c1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N=c2[nH]cc(C)s2)c(C)c1,test_scaffolds
CNS(=O)(=O)c1cccc(S(=O)(=O)N=c2[nH]cc(C)s2)c1,test_scaffolds
COC(=O)c1ccc(F)cc1S(=O)(=O)N=c1[nH]cc(C)s1,test_scaffolds
CCn1c(COc2ccccc2C(N)=O)nc2cc(F)ccc21,test_scaffolds
CCn1c(COc2ccc(C(N)=O)cc2)nc2cc(F)ccc21,test_scaffolds
CCn1c(Cn2cnc(C#N)n2)nc2cc(F)ccc21,test_scaffolds
CCn1c(CSc2nc3ncccn3n2)nc2cc(F)ccc21,test_scaffolds
CCn1c(COc2cccc(S(C)(=O)=O)c2)nc2cc(F)ccc21,test_scaffolds
COc1ccccc1Cc1nnc(SCc2noc(C3CC3)n2)o1,test_scaffolds
Cc1ccc(-c2nnc(SC(C)c3nnc(C)o3)o2)c(C)c1,test_scaffolds
Cc1nnc(C(C)Sc2nnc(-c3ccc(C(C)C)cc3)o2)o1,test_scaffolds
c1csc(Cc2nnc(SCCc3ccncc3)o2)c1,test_scaffolds
CN(C)c1nc(N)nc(CSc2nnc(Cc3cccs3)o2)n1,test_scaffolds
O=C(CCc1ccccc1OC(F)(F)F)NCC1CCCO1,test_scaffolds
Cn1ncc(C(=O)Nc2nc3ccc(Cl)cc3s2)c1C(F)F,test_scaffolds
O=C(OCC1CN(Cc2ccccc2)CCO1)C1CCC1,test_scaffolds
CC1CC1C(=O)OCC1CN(Cc2ccccc2)CCO1,test_scaffolds
CNC(=O)COC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
Cc1nc(CSc2nncn2-c2ccccc2C)cs1,test_scaffolds
COCCNc1nnc(SCc2csc(C)n2)s1,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2cc(F)ccc2F)CC1=O,test_scaffolds
O=C(Oc1cccc(C(F)(F)F)c1)c1ccncc1,test_scaffolds
O=C1CCC(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)N1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)NCc1cccc(Cl)c1,test_scaffolds
CC(=O)N1Cc2ccccc2CC1C(=O)NC1CC1,test_scaffolds
O=C(NC1CC1)c1ccccc1S(=O)(=O)N1CCCCC1,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2c(F)cccc2F)CC1=O,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2c(F)cccc2F)CC1=O,test_scaffolds
O=C(Nc1c(F)cccc1F)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
O=C(CCOc1ccccc1)Nc1c(F)cccc1F,test_scaffolds
COc1ccccc1OCCC(=O)Nc1c(F)cccc1F,test_scaffolds
Cc1cc(C(=O)N2CCN(c3ccccc3O)CC2)c(C)n1C(C)C,test_scaffolds
CC(C)c1nc2ccc(NC(=O)c3cnccn3)cc2s1,test_scaffolds
O=C(NCC(F)(F)F)c1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
C#CCNC(=O)c1ccccc1NC(=O)c1cc2ccccc2s1,test_scaffolds
C#CCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
C#CCNC(=O)c1ccccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
C#CCNC(=O)c1ccccc1NC(=O)CCOc1ccccc1,test_scaffolds
CCC1CCC(N(C(=O)c2cnn(C)c2C(F)F)C2CC2)CC1,test_scaffolds
C#CCNC(=O)c1ccccc1NC(=O)c1cccc2ncccc12,test_scaffolds
O=C(Nc1cccnc1N1CCOCC1)c1cccc2ncccc12,test_scaffolds
COC(=O)CN(Cc1ccccc1C)C(=O)Cc1c(C)nn(C)c1C,test_scaffolds
O=C1CC(C(=O)NCc2ccccc2Br)C1,test_scaffolds
Fc1cnc(-c2cnn(CC3OCCO3)c2)nc1,test_scaffolds
CC(OCC1CCCCO1)C(=O)Nc1ccc2oc(=O)[nH]c2c1,test_scaffolds
Cc1cc(NC(=O)C2CC2c2ccccc2)ccn1,test_scaffolds
CCSc1nnc(SCc2csc(C)n2)s1,test_scaffolds
CS(=O)(=O)N1CCC(NC(=O)C2CC2c2ccccc2)CC1,test_scaffolds
Cc1cc(CN(C)C(=O)C2CC2c2ccccc2)no1,test_scaffolds
CCOCCCNC(=O)C1CCN(C(=O)C2(C#N)CCCCC2)CC1,test_scaffolds
CCn1c(Cc2ccccc2)nnc1SCCCO,test_scaffolds
CN(C(=O)c1cccn(Cc2ccccc2)c1=O)C1(C#N)CCC1,test_scaffolds
Cc1cccc(Cn2cccc(C(=O)N(C)C3(C#N)CCC3)c2=O)c1,test_scaffolds
CN(C(=O)c1cccc(OCc2ccccc2C#N)c1)C1(C#N)CCC1,test_scaffolds
CC(=O)Nc1ccc(SC(C)C(=O)N(C)C2(C#N)CCC2)cc1,test_scaffolds
COc1ccc(SC(C)C(=O)N(C)C2(C#N)CCC2)cc1,test_scaffolds
CN(C(=O)CNC(=O)Cc1cccc(F)c1)C1(C#N)CCC1,test_scaffolds
CC1CN(Cc2ccc(C(=O)N(C)C3(C#N)CCC3)cc2)CC(C)O1,test_scaffolds
Cc1cccc(OCC(O)CNC(=O)c2cc(-c3ccco3)[nH]n2)c1,test_scaffolds
CCOC(=O)C1(Cc2ccc(Cl)cc2)CCCC1=O,test_scaffolds
Cc1cccc(COc2cccc(C(=O)N(C)C3(C#N)CCC3)c2)c1,test_scaffolds
CN(C(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)C1(C#N)CCC1,test_scaffolds
CN(C(=O)CC(NC(N)=O)c1cccs1)C1(C#N)CCC1,test_scaffolds
CCOC(=O)c1cc(C(F)(F)F)nc2ccc(F)cc12,test_scaffolds
Cc1ccc2c(=O)oc(=O)n(Cc3ccccc3)c2n1,test_scaffolds
Cc1c(-c2c(-c3ccccc3)c(=O)c2=O)c(=O)n(-c2ccccc2)n1C,test_scaffolds
Cc1cc(C)n(-c2c(Sc3ccccc3)c(=O)c2=O)n1,test_scaffolds
Cc1cc(C)n(C2=C(O)c3nc4ccccc4nc32)n1,test_scaffolds
Cc1ccccc1NC(=O)c1c(C)n(C)n(-c2ccccc2)c1=O,test_scaffolds
Cc1c(C(=O)Nc2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
Cc1c(C(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
Cc1cccc(NC(=O)c2c(C)n(C)n(-c3ccccc3)c2=O)c1,test_scaffolds
Cc1c(C(=O)Nc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,test_scaffolds
FC(F)(F)c1cc2c(Br)ccnc2[nH]1,test_scaffolds
CCOC(=O)c1cnc(N2CCN(c3ccc(F)cc3)CC2)nc1C,test_scaffolds
CS(=O)(=O)c1ccccc1C(=O)Oc1ccc(C#N)cc1,test_scaffolds
N#Cc1ccc(OC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1,test_scaffolds
CCOC(=O)c1cnc2nc(-c3ccncc3)nn2c1C=CN(C)C,test_scaffolds
CC(=O)c1cnc2nc(-c3ccncc3)nn2c1C=CN(C)C,test_scaffolds
O=C(CCNC(=O)c1ccco1)Oc1ccccc1-c1ccccc1,test_scaffolds
COc1ccccc1OC(=O)C(C)NC(=O)c1ccccc1,test_scaffolds
CC(=O)N1Cc2ccccc2CC1C(=O)N1CCOCC1,test_scaffolds
COc1ccccc1OC(=O)C(C)NC(=O)c1ccccc1Cl,test_scaffolds
COc1ccccc1OC(=O)c1ccc(F)cc1F,test_scaffolds
COc1ccccc1OC(=O)C(NC(=O)c1ccccc1)C(C)C,test_scaffolds
COc1ccccc1OC(=O)C(C)NC(=O)c1ccc(Cl)cc1,test_scaffolds
CCN(CC)C(=O)Cc1c(C)nc2ccccc2c1C,test_scaffolds
CCN(CC)C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCN(CC)C(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
CCN(CC)C(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CCN(CC)C(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
COC(=O)N1CCC(NC(=O)C2CC2c2ccccc2Cl)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)C2CC2c2ccccc2)CC1,test_scaffolds
CS(=O)(=O)c1ccc(Cl)c(C(=O)Oc2cccc(F)c2)c1,test_scaffolds
CCOc1ccc(CC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1,test_scaffolds
O=C(C1CC=CCC1)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
O=C(c1ccc2ccccc2n1)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(C(=O)NC(C)(C)C)cc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)N(C)Cc1ccccn1,test_scaffolds
COc1ccc(SCC(=O)N(C)C2(C#N)CCC2)cc1,test_scaffolds
CCOc1ccc(SCC(=O)N(C)C2(C#N)CCC2)cc1,test_scaffolds
CN(Cc1ccccn1)C(=O)NCCc1cc(F)cc2c1OCOC2,test_scaffolds
CC(C)Cn1nc(C(=O)N(C)C2(C#N)CCC2)c2ccccc2c1=O,test_scaffolds
CC(C)n1nc(C(=O)N(C)C2(C#N)CCC2)c2ccccc2c1=O,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)N(C)Cc2ccccn2)n1,test_scaffolds
CN(C(=O)c1cccc(OCc2ccccc2)c1)C1(C#N)CCC1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N(C)C2(C#N)CCC2)c1C,test_scaffolds
CCC(NC(=O)N(C)Cc1ccccn1)c1ccc2c(c1)OCCO2,test_scaffolds
CC(CNC(=O)N(C)Cc1ccccn1)Cn1cccn1,test_scaffolds
C#Cc1cccc(NC(=O)CCOc2ccccc2OC)c1,test_scaffolds
Cc1cc(C(=O)Nc2cnc3ccccc3c2)c(C)s1,test_scaffolds
COCCCN(C)C(=O)c1cc(C)nc2c1c(=O)[nH]n2C,test_scaffolds
COCCCN(C)C(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
COCCCN(C)C(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
COc1ccc2c(c1)CN(C(=O)NCc1cnn(C)c1)CC2,test_scaffolds
CC(=O)Nc1ccc2nc(NC(=O)c3cnn(C)c3C)sc2c1,test_scaffolds
CC(=O)Nc1ccc2nc(NC(=O)c3c(C)nn(C)c3C)sc2c1,test_scaffolds
COC(=O)CCNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
O=C(c1n[nH]c2ccccc12)N1CCN(c2ccc(Cl)cn2)CC1,test_scaffolds
COC(=O)c1ccc2c(c1)CCN2C(=O)c1cc(=O)c2ccccc2o1,test_scaffolds
COC(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(-n2cccc2)cc1,test_scaffolds
NC(=O)c1ccc(C(=O)NCCCS(=O)(=O)c2ccccc2)cc1,test_scaffolds
Cc1cc(CC(=O)C2CCN(C(=O)OC(C)(C)C)CC2)on1,test_scaffolds
CCOC(=O)c1cc2cc(Br)cnc2[nH]1,test_scaffolds
Cc1nnc(SCC(O)c2ccc(F)cc2)n1C1CCCCC1,test_scaffolds
CC(C)c1nc2ccc(NC(=O)CCCN3CCOC3=O)cc2s1,test_scaffolds
CC(C)c1nc2ccc(NC(=O)Cn3ccc(=O)[nH]c3=O)cc2s1,test_scaffolds
Nc1ccc(-c2cnn(CC(=O)N3CCOCC3)c2)cc1,test_scaffolds
COC(=O)c1cc2cc(Br)cnc2s1,test_scaffolds
O=S(=O)(c1nc2ccccc2s1)C(F)c1nccs1,test_scaffolds
OC(COCc1cccs1)CN1CCN(c2nccs2)CC1,test_scaffolds
CC(C)(C)C(=O)NCCCC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CC(C)COCCCNC(=O)c1cccc2ncccc12,test_scaffolds
CC(NC(=O)c1ccc(OCC2CC2)nc1)C(=O)N1CCOCC1,test_scaffolds
COC(=O)c1nc2cc(Br)ccc2o1,test_scaffolds
COC(=O)N1CCC(NC(=O)Nn2cnc3ccccc32)CC1,test_scaffolds
COc1ccc2c(c1)CN(C(=O)Nc1nccs1)CC2,test_scaffolds
COc1ccc2c(c1)CN(C(=O)Nc1ccncc1)CC2,test_scaffolds
CCCN(CC1CC1)C(=O)NC1CCN(C(=O)OC)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)Nc2ccnn2C2CCCCC2)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)NCC2(c3ccccc3)CCC2)CC1,test_scaffolds
CCN1CCN(C(=O)c2cnc(-c3cnn(C)c3)s2)CC1,test_scaffolds
Cn1cc(-c2ncc(C(=O)NCCCN3CCOCC3)s2)cn1,test_scaffolds
O=c1ccccn1CCCOc1ccc2c(c1)OCO2,test_scaffolds
Cn1cc(-c2ncc(C(=O)NCCC3CCCO3)s2)cn1,test_scaffolds
Clc1cnn(CCCOc2ccc3c(c2)OCO3)c1,test_scaffolds
Brc1cnn(CCCOc2ccc3c(c2)OCO3)c1,test_scaffolds
CC1(C)CN(CCCOc2ccc3c(c2)OCO3)CCO1,test_scaffolds
N#Cc1c(F)cccc1NCCNC(=O)c1ccnc(C2CC2)n1,test_scaffolds
CC1CN(CC2CCCN2CC(=O)Nc2ccc(F)cc2)CC(C)O1,test_scaffolds
O=C(Nc1cnn(CCO)c1)C1CC1c1ccccc1Cl,test_scaffolds
CN(C)C(=O)Cn1cc(NC(=O)C2CC2c2ccccc2)cn1,test_scaffolds
CN(C)C(=O)Cn1cc(NC(=O)CCc2cc(F)ccc2F)cn1,test_scaffolds
CN(C)C(=O)Cn1cc(NC(=O)C2CC2c2cccc(F)c2)cn1,test_scaffolds
CN(C)C(=O)Cn1cc(NC(=O)C2CC2c2ccccc2Cl)cn1,test_scaffolds
CN(C)C(=O)Cn1cc(NC(=O)c2cnc3ccccc3n2)cn1,test_scaffolds
COC(=O)N1CCC(NC(=O)NCCC(=O)NC2CCCC2)CC1,test_scaffolds
CN(C)C(=O)Cn1cc(NC(=O)C2(c3ccccc3)CCC2)cn1,test_scaffolds
CC(C)n1cc(NC(=O)C2CC2c2ccccc2)cn1,test_scaffolds
CC(C)n1cc(NC(=O)CCc2ccccc2OC(F)(F)F)cn1,test_scaffolds
CC(C)n1cc(NC(=O)CCc2cc(F)ccc2F)cn1,test_scaffolds
CC(NCC1(c2cccc(F)c2)CCOCC1)c1nc(C2CC2)no1,test_scaffolds
CC(NCC1(c2ccc(F)cc2)CCOCC1)c1nc(C2CC2)no1,test_scaffolds
N#CC(NC(=O)CCc1ccccn1)c1cccc(Cl)c1Cl,test_scaffolds
C=CCn1cc(C(=O)NCC(=O)N2CCCCC2)c2ccccc21,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)C1CC1c1ccccc1,test_scaffolds
CC(C)(C)c1ccc(C(C#N)NC(=O)Cn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
Cn1cccc1C(=O)NC(C#N)c1ccc(C(C)(C)C)cc1,test_scaffolds
CC(C)(C)c1ccc(C(C#N)NC(=O)c2ccc[nH]2)cc1,test_scaffolds
CC(C)(C)c1ccc(C(C#N)NC(=O)C2CCCN(C(N)=O)C2)cc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NC(C#N)c1ccc(C(C)(C)C)cc1,test_scaffolds
N#CCCC(C#N)CSc1nc(-c2ccccc2)cs1,test_scaffolds
CN(Cc1ccccn1)C(=O)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
O=C(CNC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O)NC1CC1,test_scaffolds
Cc1ccc(NC(=O)Nc2ccccc2N2CCCC2=O)cc1,test_scaffolds
COCCOc1ccccc1NC(=O)N(C)C1CCCCC1,test_scaffolds
CCOC(=O)C(C)NS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
COc1cccc(CC(=O)NC(C#N)c2ccccc2C)c1,test_scaffolds
CN(C(=O)CSc1nnc2n1CCCCC2)C1CC1,test_scaffolds
O=c1oc(-c2ccc(F)cc2)nn1CCn1cccn1,test_scaffolds
CCCc1nc(COc2cc(C)ccc2C(C)=O)no1,test_scaffolds
CC(C)N1CCN(C(=O)CCSc2nnnn2C)CC1,test_scaffolds
CN(C(=O)CN1CCN(CC(=O)N(C)C2CC2)CC1)C1CC1,test_scaffolds
CC(C(=O)NC1CC1)N1CCN(CC(=O)N(C)C2CC2)CC1,test_scaffolds
Cc1ccc(-c2nsc(NC(=O)c3ccoc3)n2)s1,test_scaffolds
Cc1ccc(-c2nsc(NC(=O)C3CCCO3)n2)s1,test_scaffolds
CCN(C(=O)c1ccc(=O)n(CCOC)c1)C1CCCCC1C,test_scaffolds
CCN(CCn1cccn1)c1ccc(F)c(F)c1,test_scaffolds
CCN(Cc1cc(=O)n2cc(Cl)ccc2n1)CC(C)C#N,test_scaffolds
Cc1cc(NC(=O)CCc2ccncc2)ccc1C(=O)NC(C)C,test_scaffolds
CC1(CNC(=O)c2ccc(S(N)(=O)=O)o2)CCCC1,test_scaffolds
CC1(CNC(=O)c2cn3cccnc3n2)CCCC1,test_scaffolds
CCCC(=O)N1CCCC(C(=O)NCC2(C)CCCC2)C1,test_scaffolds
COCCOc1ccc(F)cc1NC(=O)c1cccc2c1OCCO2,test_scaffolds
COCCOc1ccc(F)cc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
COCCOc1ccc(F)cc1NC(=O)c1cccc2ncccc12,test_scaffolds
COCCOc1ccc(F)cc1NC(=O)C1CCCCC1,test_scaffolds
OC(CN(Cc1ccco1)CC1CCCO1)c1ccc(Cl)cc1,test_scaffolds
OC(CN(Cc1ccco1)CC1CCCO1)c1ccccc1,test_scaffolds
Cc1ccc(NC(=O)c2cccc3c2OCCO3)cc1C(N)=O,test_scaffolds
Cc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1C(N)=O,test_scaffolds
CC1(CNC(=O)CCC(=O)Nc2nccs2)CCCC1,test_scaffolds
CC1(CNC(=O)CNC(=O)NCc2ccc(F)cc2)CCCC1,test_scaffolds
O=C(CNC(=O)C1CC1)NCCCc1cccc(Br)c1,test_scaffolds
Cc1ccc(CC(C)NC(=O)c2cn3cccnc3n2)c(C)c1,test_scaffolds
Cc1ccc(CC(C)NC(=O)Cn2ccccc2=O)c(C)c1,test_scaffolds
NC(=O)C(CNC(=O)c1ccccc1O)Cc1ccc(F)cc1,test_scaffolds
Cc1ccc(O)c(C(=O)NCC(Cc2ccc(F)cc2)C(N)=O)c1,test_scaffolds
Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3cc[nH]n3)c12,test_scaffolds
O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nc1cc[nH]n1,test_scaffolds
O=C(Nc1cc[nH]n1)c1ccc(CSc2nc3ccccc3[nH]2)cc1,test_scaffolds
O=C(Nc1cc[nH]n1)c1ccc(S(=O)(=O)NC2CC2)cc1,test_scaffolds
Nc1nccnc1C(=O)N1CCC(Nc2ccc(F)cc2)CC1,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N1CCC(Nc2ccc(F)cc2)CC1,test_scaffolds
Cc1cnc(C(=O)N2CCC(Nc3ccc(F)cc3)CC2)cn1,test_scaffolds
Cc1ccc2cccc(NC(=O)c3cccc4c3OCCO4)c2n1,test_scaffolds
Cc1ccc2cccc(NC(=O)CCOCC(F)(F)F)c2n1,test_scaffolds
Cc1ccc2cccc(NC(=O)CSc3nnnn3C3CC3)c2n1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc3ccc(C)nc23)cn1,test_scaffolds
Cc1ccc2cccc(NC(=O)c3sccc3-n3cnnn3)c2n1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)Nc1cccc2ccc(C)nc12,test_scaffolds
COCCOCC(=O)Nc1cccc2ccc(C)nc12,test_scaffolds
Cc1ccc2cccc(NC(=O)CCNC(=O)C(C)(C)C)c2n1,test_scaffolds
OC1CN(c2nccc(Oc3ccc(F)cc3)n2)C1,test_scaffolds
Cc1cc(C)n(Cc2cccc(Nc3nccnc3C#N)c2)n1,test_scaffolds
COc1cccc(OC)c1OCC(=O)NCC1CCC1,test_scaffolds
COc1ccc(OCC(=O)NCC2CCC2)c(C(C)=O)c1,test_scaffolds
CN(c1ccc(OCC(=O)NCC2CCC2)cc1)S(C)(=O)=O,test_scaffolds
CC(C)NC(=O)N(C)c1ccc(OCC(=O)NCC2CCC2)cc1,test_scaffolds
CCNC(=O)c1cccc(C)c1OCC(=O)NCC1CCC1,test_scaffolds
CNC(=O)c1cccc(OCC(=O)NCC2CCC2)c1,test_scaffolds
NC(=O)Cc1cccc(OCC(=O)NCC2CCC2)c1,test_scaffolds
Cc1cc(NCc2nc(-c3ccoc3)no2)ccc1C(=O)NC(C)C,test_scaffolds
Cc1cc(NCC(=O)NCc2ccco2)ccc1C(=O)NC(C)C,test_scaffolds
Cc1cc(NCC(=O)NC(C)c2ccco2)ccc1C(=O)NC(C)C,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)Cc1cc(=O)n2nccc2[nH]1,test_scaffolds
Cc1cccc(-n2nnnc2SCC2(O)CCCCC2)c1,test_scaffolds
CC1CN(CC(O)CN2CCN(c3nccs3)CC2)CC(C)O1,test_scaffolds
Cn1c(SCC2(O)CCCCC2)nnc1N1CCOCC1,test_scaffolds
COC(=O)Nc1cc(NC(=O)c2cccc3c2OCCO3)ccc1F,test_scaffolds
COC(=O)Nc1cc(NC(=O)c2ccc3cc[nH]c3c2)ccc1F,test_scaffolds
COC(=O)Nc1cc(NC(=O)c2cccc3ncccc23)ccc1F,test_scaffolds
COC(=O)Nc1cc(NC(=O)CCOc2ccccc2)ccc1F,test_scaffolds
COC(=O)Nc1cc(NC(=O)C2CCCCC2)ccc1F,test_scaffolds
N#Cc1cccnc1N1CCN(Cc2cc(=O)n3nccc3[nH]2)CC1,test_scaffolds
O=C(CN1CCCc2cccc(F)c21)NCC1CCC1,test_scaffolds
CN(CCc1ccccn1)C(=O)CNC(=O)c1c(F)cccc1Cl,test_scaffolds
COc1cccc2c1N(CC(=O)NCC1CCC1)CCC2,test_scaffolds
O=C(CN1CCCc2cc(F)ccc21)NCC1CCC1,test_scaffolds
CC(C)CCC(=O)N1CCN(Cc2cc(=O)n3nccc3[nH]2)CC1,test_scaffolds
COC(=O)C(C)(C)NCc1ccc(Cl)c2cccnc12,test_scaffolds
CN(CCc1ccc(F)cc1)Cc1cc(=O)n2nccc2[nH]1,test_scaffolds
NC(=O)C1CN(CC(=O)NCC2CCC2)CCO1,test_scaffolds
COc1ccc(-n2ccc(C(=O)C(C#N)c3nc(C)cs3)n2)cc1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2oc3c(C)ccc(C)c3c2C)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2ccnc(OCc3ccccc3)c2)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2oc3c(C)cccc3c2C)n1,test_scaffolds
CC=Cc1ccc(OC(=O)c2cc(NC(C)=O)ccc2F)c(OC)c1,test_scaffolds
N#CC(C(=O)C1CC1c1ccccc1)c1ccccn1,test_scaffolds
Cc1ccc(C)n1-c1c(C(=O)C(C#N)c2ccccn2)cnn1C,test_scaffolds
CCOC(CC)C(=O)C(C#N)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
Cc1c(C(=O)Nc2ccc(NC(=O)OC(C)(C)C)nc2)cnn1C,test_scaffolds
CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2ccoc2)cn1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2cc(NC(C)=O)ccc2F)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccc(F)c(NC(C)=O)c2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Oc2cccc(C(N)=O)c2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)Oc2cccc(C(N)=O)c2)ccc1F,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Oc2cccc(C(=O)N(C)C)c2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)Oc2cccc(C(=O)N(C)C)c2)ccc1F,test_scaffolds
O=C(OCc1ccccn1)c1ccc(OCC2CC2)cc1,test_scaffolds
O=C(Cc1cccs1)OCCNC(=O)c1ccncc1,test_scaffolds
Cc1nn(C)c2sc(C(=O)OCCNC(=O)c3ccncc3)cc12,test_scaffolds
NC(=O)COC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)OCC#Cc2ccccc2)cc1,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)OCC#Cc1ccccc1,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)OCC#Cc3ccccc3)cc21,test_scaffolds
CCn1c(=O)[nH]c2cc(C(=O)OC3CCCC3)ccc2c1=O,test_scaffolds
CC(Sc1nnnn1C1CC1)C(=O)OC1CCCCCC1,test_scaffolds
CN(C)C(=O)N1CCC(C(=O)OCC2=CCC3CC2C3(C)C)CC1,test_scaffolds
CC(=O)N1CCC(C(=O)OCC2=CCC3CC2C3(C)C)CC1,test_scaffolds
CC(Sc1nncn1C)C(=O)OCC1=CCC2CC1C2(C)C,test_scaffolds
CC1(C)C2CC=C(COC(=O)C3CCN(S(C)(=O)=O)CC3)C1C2,test_scaffolds
CC(COc1ccccc1)OC(=O)c1sccc1-n1cnnn1,test_scaffolds
CC(COc1ccccc1)OC(=O)c1ccsc1,test_scaffolds
CC(COc1ccccc1)OC(=O)C1CCOCC1,test_scaffolds
CC(COc1ccccc1)OC(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
CC(COc1ccccc1)OC(=O)Cn1c(=O)n(C)c2ccccc21,test_scaffolds
CC(Sc1nnnn1C1CC1)C(=O)OC1CCCc2ccccc21,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)OC1CCCc2ccccc21,test_scaffolds
CN(CC(=O)OC1CCCc2ccccc21)C(=O)c1ccccc1,test_scaffolds
O=C(Cn1nc2n(c1=O)CCCCC2)OC1CCCc2ccccc21,test_scaffolds
Cc1cc2occ(CC(=O)OCC3(C)COC3)c2cc1C,test_scaffolds
CCC(NC(=O)CCC(=O)c1cccs1)c1nc2ccccc2[nH]1,test_scaffolds
OCCCN(Cc1cccc2cccnc12)CC(F)(F)F,test_scaffolds
CC1(COC(=O)C2CCN(C(=O)CCc3ccccc3)CC2)COC1,test_scaffolds
Cc1ccc(-n2cnnc2SCC(=O)OCC2(C)COC2)cc1,test_scaffolds
Cc1ccc(-n2cnnc2SCC(=O)OCC2(C)COC2)cc1C,test_scaffolds
COC1CCCCC1OC(=O)c1cc(CC(C)C)n[nH]1,test_scaffolds
COC1CCCCC1OC(=O)CCn1cccn1,test_scaffolds
CC1Cc2ccccc2N(CC(=O)NCC2CCC2)C1,test_scaffolds
Cc1ccc2nc(COC(=O)CNC(=O)CC(C)(C)C)cc(=O)n2c1,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)Cc2ccccc2C)CC1,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)c2cccn2C)CC1,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)Cc2ccc(OC)cc2)CC1,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)Cc2ccccc2F)CC1,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)c2ccc(CC)o2)CC1,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)c2cc(CC(C)C)n[nH]2)CC1,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)C(OC)c2ccccc2)CC1,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)CCn2cccn2)CC1,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)Cc2ccc(C)c(OC)c2)CC1,test_scaffolds
COC(=O)c1cn(C2CCCCC2OC(=O)c2cccs2)nn1,test_scaffolds
COC(=O)c1cn(C2CCCCC2OC(=O)c2ccc(C)s2)nn1,test_scaffolds
CC(=O)OCc1ccc(N2CCN(c3ncccn3)CC2)c(F)c1,test_scaffolds
COc1ccc(-c2csc(C(C#N)C(=O)C(C)OC)n2)cc1,test_scaffolds
COc1ccc(-c2csc(C(C#N)C(=O)CC(C)(C)C)n2)cc1,test_scaffolds
COc1ccc(-c2csc(C(C#N)C(=O)c3ccco3)n2)cc1,test_scaffolds
COc1ccc(-c2csc(C(C#N)C(=O)CC(C)C)n2)cc1,test_scaffolds
COc1ccc(-c2csc(C(C#N)C(=O)c3occc3C)n2)cc1,test_scaffolds
COc1ccc(-c2csc(C(C#N)C(=O)C(C)(C)C)n2)cc1,test_scaffolds
CCCC(=O)C(C#N)c1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COC(C)C(=O)C(C#N)c1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
N#Cc1ccc(-c2csc(C(C#N)C(=O)CC3C=CCC3)n2)cc1,test_scaffolds
CC(C)CCC(=O)C(C#N)c1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
CCOCC(=O)C(C#N)c1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
CC(C)(C)CC(=O)C(C#N)c1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
N#Cc1ccc(-c2csc(C(C#N)C(=O)c3ccco3)n2)cc1,test_scaffolds
CC(C)CC(=O)C(C#N)c1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
CCc1ccc(C(=O)C(C#N)c2nc(-c3ccc(C#N)cc3)cs2)o1,test_scaffolds
COCCCC(=O)C(C#N)c1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
CC(C)OCCC(=O)C(C#N)c1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
CCC(C)C(=O)C(C#N)c1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
Cc1ccoc1C(=O)C(C#N)c1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
Cc1ccc(C(=O)C(C#N)c2nc(-c3ccc(C#N)cc3)cs2)o1,test_scaffolds
CCCC(=O)C(C#N)c1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
CC(OC(=O)C(C)n1c(=O)oc2ccccc21)C1CC1,test_scaffolds
COCc1ccccc1C(=O)NCc1ccc2c(c1)OCCCO2,test_scaffolds
O=C(NCc1ccc2c(c1)OCCCO2)c1c(F)cccc1Cl,test_scaffolds
CCc1nnsc1C(=O)Nc1cc(F)c(S(C)(=O)=O)c(F)c1,test_scaffolds
COCCC(=O)Nc1cccc(-c2sccc2C)c1,test_scaffolds
CCCn1nnnc1CN(CC)Cc1nc2ccccc2c(=O)[nH]1,test_scaffolds
C=CCNC(=O)CN(Cc1ccc(C)o1)c1ccc(F)cc1,test_scaffolds
Cc1ccc(CN(CCNS(C)(=O)=O)c2ccc(F)cc2)o1,test_scaffolds
Cc1ccc(CN(CC(=O)NCC2CCOC2)c2ccc(F)cc2)o1,test_scaffolds
Cc1noc(CN(Cc2ccc(C)o2)c2ccc(F)cc2)n1,test_scaffolds
Cc1cc(NC(=O)CN(Cc2ccc(C)o2)c2ccc(F)cc2)no1,test_scaffolds
Cc1ccc(CN(CC(N)=O)c2ccc(F)cc2)o1,test_scaffolds
O=S(=O)(NCCOc1ccc2c(c1)OCO2)C1CCCCC1,test_scaffolds
CCC(=O)NC(C(=O)N(C)Cc1cccc(OC)c1)c1ccccc1,test_scaffolds
O=C(NCc1nc(-c2cccs2)n[nH]1)Nc1cccnc1,test_scaffolds
COc1ncccc1NC(=O)NCc1nc(-c2cccs2)n[nH]1,test_scaffolds
Cc1ccc(CC(C)NC(=O)NCCc2nc(C)no2)c(C)c1,test_scaffolds
CCc1nc(CCNC(=O)NCC2(C)CCCC2)sc1C,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)NCC3(C)CCCC3)CC2)c(C)o1,test_scaffolds
C#CCOC(=O)C1CCCN1S(=O)(=O)c1c(C)cc(C)cc1C,test_scaffolds
C=CCSc1nnc(N(C(C)=O)C2CC2)s1,test_scaffolds
O=C(NCc1ccc(C(=O)N2CCCC2)cc1)OCc1ccccc1,test_scaffolds
CSc1nc(C2CC2)cc(C(=O)N2CCN(C)CC2)c1C#N,test_scaffolds
CCN1CCN(C(=O)c2cc(C3CC3)nc(SC)c2C#N)CC1,test_scaffolds
CCC(C)C(NC(=O)c1cccc2ncccc12)C(N)=O,test_scaffolds
CCC(=O)NC(C(=O)N(C)Cc1ccc(C#N)cc1)c1ccccc1,test_scaffolds
CCC(=O)NC(C(=O)NC1CCCc2c1cnn2C)c1ccccc1,test_scaffolds
Cc1nccn1-c1ccc(NC(=O)c2ccc(OCC3CC3)nc2)cn1,test_scaffolds
N#CCCN(C(=O)CCC(=O)N1CCCC(O)C1)c1ccccc1,test_scaffolds
CC(C)n1nccc1NC(=O)C1CCCN(C(=O)c2ccccc2)C1,test_scaffolds
O=C(Nc1nc[nH]n1)c1ccccc1CS(=O)(=O)c1ccccc1,test_scaffolds
CC1(C)CN(C(=O)C(c2ccccc2)N2CCCCC2=O)CCO1,test_scaffolds
CC(C)c1cc(NC(=O)C2CCCN(C(=O)c3ccccc3)C2)[nH]n1,test_scaffolds
O=C(NCc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCOCC1,test_scaffolds
CC(C)C1C(=O)NCCN1C(=O)c1c[nH]c2ccccc2c1=O,test_scaffolds
Cc1ccccc1-c1nc(C(=O)N(Cc2ccncc2)C2CC2)cs1,test_scaffolds
COC(=O)c1cccc(NC(=O)C2CC2c2ccc(C)s2)c1O,test_scaffolds
O=C(Nc1nccs1)C1CCCN1C(=O)CCCn1cncn1,test_scaffolds
N#CC1CN(C(=O)C(c2ccccc2)N2CCCCC2=O)CCO1,test_scaffolds
NC(=O)C1CN(C(=O)C2(c3cccc(C(F)(F)F)c3)CC2)CCO1,test_scaffolds
Cc1ccc(CC(C)NC(=O)c2nccnc2N)c(C)c1,test_scaffolds
Cc1cc(C)n(Cc2cccc(NC(=O)COCC3CCCO3)c2)n1,test_scaffolds
Cc1cccc(Cn2nccc2NC(=O)c2cn3cccnc3n2)c1,test_scaffolds
COc1cc(CN(C(=O)Nc2c(F)cccc2F)C2CC2)ccc1O,test_scaffolds
Cc1ccc(CC(C)NC(=O)Nc2ccc(F)c(C(N)=O)c2)c(C)c1,test_scaffolds
Cc1ccc(CC(C)NC(=O)Nc2ccccc2CC(N)=O)c(C)c1,test_scaffolds
CC1(CNC(=O)Nc2ccc(N3CCOC3=O)cc2)CCCC1,test_scaffolds
COc1cc(CN(C(=O)Nc2cccc(F)c2F)C2CC2)ccc1O,test_scaffolds
CCC(NC(=O)Nc1cccnc1-n1cncn1)c1cccs1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)Nc1cccnc1-n1cncn1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2cccnc2-n2cncn2)cn1,test_scaffolds
Cc1ccc(CN(C)C(=O)Nc2cccnc2-n2cncn2)s1,test_scaffolds
Cn1ccc(NC(=O)NCCOc2ccccc2C(C)(C)C)n1,test_scaffolds
COc1cc(CN(C(=O)Nc2ccc(F)c(C)c2)C2CC2)ccc1O,test_scaffolds
Cc1cc(C)n(Cc2cccc(NC(=O)N3CCCC(C)C3)c2)n1,test_scaffolds
Cc1cc(NC(=O)NC2CC2)ccc1C(=O)NC(C)C,test_scaffolds
Cc1cc(NC(=O)NC2CCC(O)CC2)ccc1C(=O)NC(C)C,test_scaffolds
Cc1cc(NC(=O)NC2CCC(C)CC2)ccc1C(=O)NC(C)C,test_scaffolds
Cc1cc(NC(=O)NCC2CCCO2)ccc1C(=O)NC(C)C,test_scaffolds
Cc1cc(NC(=O)N(C)CC2CCCO2)ccc1C(=O)NC(C)C,test_scaffolds
Cc1ccc(NC(=O)NC2CC2)cc1C(=O)NC(C)C,test_scaffolds
Cc1ccc(NC(=O)NC2CCC(O)CC2)cc1C(=O)NC(C)C,test_scaffolds
Cc1ccc(NC(=O)NC2CCC(C)CC2)cc1C(=O)NC(C)C,test_scaffolds
Cc1ccc(NC(=O)N2CCCCCC2)cc1C(=O)NC(C)C,test_scaffolds
Cc1ccc(NC(=O)N(CCO)C2CC2)cc1C(=O)NC(C)C,test_scaffolds
Cc1ccc(NC(=O)NCCc2ccccc2)cc1C(=O)NC(C)C,test_scaffolds
Cc1ccc(NC(=O)NCC2CCCO2)cc1C(=O)NC(C)C,test_scaffolds
Cc1ccc(NC(=O)NC2CCCCC2O)cc1C(=O)NC(C)C,test_scaffolds
Cc1ccc(NC(=O)NC(C)C2CCCO2)cc1C(=O)NC(C)C,test_scaffolds
COC(=O)c1cccc(OC(=O)C2(C#N)CCCC2)c1,test_scaffolds
N#CC1(C(=O)Oc2ccc(Br)cc2)CCCC1,test_scaffolds
N#CC1(C(=O)Oc2ccccc2Br)CCCC1,test_scaffolds
CCC(=O)c1ccc(OC(=O)C2(C#N)CCCC2)cc1,test_scaffolds
CC(C1CC1)N(Cc1ccccc1)C(=O)NCc1ccnn1C,test_scaffolds
COc1ccc(CN(C(=O)NCc2ccnn2C)C(C)C2CC2)cc1,test_scaffolds
CC(Cn1cncn1)NC(=O)N(Cc1ccccc1)C(C)C1CC1,test_scaffolds
Cc1noc(CCNC(=O)N(Cc2ccccc2)C(C)C2CC2)n1,test_scaffolds
Cc1ccc(CC(C)NC(=O)NC(C)C(C)N2CCOCC2)c(C)c1,test_scaffolds
CC(=O)NCC(=O)NCC(=O)Nc1cccc2ccc(C)nc12,test_scaffolds
CC1(CNC(=O)N2CCNC(=O)CC2)CCCC1,test_scaffolds
Cc1ccc(C(C)(C)C)cc1S(=O)(=O)CC(=O)NCC1CCC1,test_scaffolds
CC(C)c1ccc(S(=O)(=O)CC(=O)NCC2CCC2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)CC(=O)NCC2CCC2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)CC(=O)NCC2CCC2)c(C)c1,test_scaffolds
O=C(CS(=O)(=O)c1ccccc1F)NCC1CCC1,test_scaffolds
O=C(CS(=O)(=O)c1ccc2ccccc2n1)NCC1CCC1,test_scaffolds
Cc1cccc(S(=O)(=O)CC(=O)NCC2CCC2)c1,test_scaffolds
O=C(CS(=O)(=O)c1ccc(O)cc1)NCC1CCC1,test_scaffolds
O=C(CS(=O)(=O)c1cccc(Cl)c1)NCC1CCC1,test_scaffolds
CCCCc1noc(C(C)S(=O)(=O)c2nnc(N(C)C)s2)n1,test_scaffolds
Cc1noc(C)c1CS(=O)(=O)c1nnc(N(C)C)s1,test_scaffolds
CC(c1nc(C(C)(C)C)no1)S(=O)(=O)c1nnc(N(C)C)s1,test_scaffolds
CN(C)c1nnc(S(=O)(=O)CC(=O)NCc2ccccc2)s1,test_scaffolds
Cc1noc(CCCNC(=O)c2cc(-c3ccccc3)no2)n1,test_scaffolds
Cc1c(C(=O)OCC2CC2)nnn1-c1ccc(OC(F)F)cc1,test_scaffolds
COc1cccc(C2(C(=O)OCCC(=O)N(C)C)CCCC2)c1,test_scaffolds
Cn1cc(C(=O)OC2CCOC2)c(-c2ccccc2Cl)n1,test_scaffolds
Cc1cc(C)c2c(c1)N(C(=O)C1CCN(C(N)=O)CC1)CCC2,test_scaffolds
O=C(OCCCn1nnc(-c2ccccc2)n1)C1CC1,test_scaffolds
CC1CC1C(=O)OCCCn1nnc(-c2ccccc2)n1,test_scaffolds
COC(=O)c1cccc(S(=O)(=O)N=c2[nH]cc(C)s2)c1C,test_scaffolds
Cc1cc(NC(=O)CCn2nnnc2-c2ccccn2)no1,test_scaffolds
OC(Cn1nnnc1-c1ccccn1)c1ccccc1C(F)(F)F,test_scaffolds
OC(Cn1nnnc1-c1ccccn1)c1ccc(Cl)cc1,test_scaffolds
O=C(CCn1nnnc1-c1ccccn1)Nc1ccccc1,test_scaffolds
CC1CN(CC(O)Cn2nnnc2-c2ccccn2)CC(C)O1,test_scaffolds
OC(Cn1nnnc1-c1ccccn1)c1ccc(F)cc1F,test_scaffolds
OC(Cn1nnnc1-c1ccccn1)c1cccc(F)c1,test_scaffolds
O=C(CCn1nnnc1-c1ccccn1)Nc1cccc(F)c1,test_scaffolds
COc1ccc(OC)c(C(O)Cn2nnnc2-c2ccccn2)c1,test_scaffolds
Cc1[nH]nc2c1NC(c1c[nH]nc1-c1cccnc1)NC2=O,test_scaffolds
Cc1ccc(COc2ccc(C3NC(=O)c4n[nH]c(C)c4N3)cc2)cc1,test_scaffolds
Cc1[nH]nc2c1NC(c1ccc(-c3ccccc3F)s1)NC2=O,test_scaffolds
Cc1[nH]nc2c1NC(c1ccc(-c3cccc(F)c3)s1)NC2=O,test_scaffolds
Cc1[nH]nc2c1NC(c1ccc(-c3ccc(F)cc3)s1)NC2=O,test_scaffolds
CC(=O)N1CCC(C(=O)OCCCc2c(F)cccc2Cl)CC1,test_scaffolds
CNC(=O)c1ccc(CSc2nnnn2-c2ccc(C)cc2)cc1,test_scaffolds
CNC(=O)c1ccc(CSc2nnnn2-c2ccc(O)cc2)cc1,test_scaffolds
CNC(=O)c1ccc(COc2ccc(-c3nnco3)cc2)cc1,test_scaffolds
CNC(=O)c1ccc(Cn2nnc3ccccc3c2=O)cc1,test_scaffolds
CNC(=O)c1ccc(Cn2cnc3c(cnn3C)c2=O)cc1,test_scaffolds
CNC(=O)c1ccc(COc2nc(-c3ccccc3Cl)no2)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C#N)c(F)c2)c1C,test_scaffolds
N#Cc1ccc(OCC(=O)NC2CCC3(CC2)OCCO3)cc1F,test_scaffolds
N#Cc1ccc(OCCOc2ccc(S(N)(=O)=O)cc2)cc1F,test_scaffolds
N#Cc1ccc(OCC(=O)Nc2ccnn2C2CCCC2)cc1F,test_scaffolds
CC1CCCCN1C(=O)COc1ccc(C#N)c(F)c1,test_scaffolds
CCc1c(C(=O)COc2ccc(C#N)c(F)c2)[nH]c(C)c1C(C)=O,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C#N)c(F)c2)c1C,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccc(C#N)c(F)c2)CC1,test_scaffolds
CC1CCN(C(=O)COc2ccc(C#N)c(F)c2)CC1,test_scaffolds
CCC1CCCCN1C(=O)COc1ccc(C#N)c(F)c1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccc(C#N)c(F)c2)C1,test_scaffolds
N#Cc1cccc(OCCOc2ccc(C#N)c(F)c2)c1,test_scaffolds
CC(=O)NC1CCCN(C(=O)COc2ccc(C#N)c(F)c2)C1,test_scaffolds
N#Cc1ccc(OCc2cc(=O)n3ccsc3n2)cc1F,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccc(C#N)c(F)c1,test_scaffolds
CC1CC(C)CN(C(=O)COc2ccc(C#N)c(F)c2)C1,test_scaffolds
Cc1c(C(=O)NCc2ccco2)nnn1-c1cccc2ncccc12,test_scaffolds
CC(=O)c1ccc(OC(=O)C2CC(=O)N(C3CCC(C)CC3)C2)cc1,test_scaffolds
CC1CCC(N2CC(C(=O)OCC3CCCCO3)CC2=O)CC1,test_scaffolds
CC1CCC(N2CC(C(=O)OCCCc3ccncc3)CC2=O)CC1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(C3CCC(C)CC3)C2)nc1,test_scaffolds
Cc1c(C(=O)Nc2nncs2)nnn1-c1ccc(OC(C)C)cc1,test_scaffolds
O=C(c1ccc(-n2cccn2)nc1)N1CCCC(c2ccccc2)CC1,test_scaffolds
O=C(c1cc(=O)c2ccccc2[nH]1)N1CCCC(c2ccccc2)CC1,test_scaffolds
Cn1cccc1C(=O)N1CCCC1c1cccc2c1OCCO2,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N2CCCC2c2cccc3c2OCCO3)c1,test_scaffolds
O=C(CCc1ccco1)N1CCCC1c1cccc2c1OCCO2,test_scaffolds
CC1CCC(N2CC(C(=O)Nc3ccnc4ccnn34)CC2=O)CC1,test_scaffolds
CC1CCC(N2CC(C(=O)Nc3ccc(F)cn3)CC2=O)CC1,test_scaffolds
Cc1ccc(C)n1-c1sccc1C(=O)NCc1ccncc1,test_scaffolds
COc1ccc(CC(=O)OC2CCCC(OC)C2)cc1,test_scaffolds
N#Cc1c(Cn2cnc3c(oc4ccccc43)c2=O)cn2ccccc12,test_scaffolds
CCCS(=O)(=O)N1CCCC1C(=O)OC1CCCCCC1,test_scaffolds
COc1ccc(CC(=O)OCCc2scnc2C)cc1,test_scaffolds
COCC(C)NC(=O)c1ccsc1-n1c(C)ccc1C,test_scaffolds
COc1nc(C)cc(C)c1CNC(=O)CCc1c(C)nn(C)c1C,test_scaffolds
NC(=O)Nc1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
COc1ccccc1C(=O)OCCCc1ccncc1,test_scaffolds
O=C(OCCCc1ccncc1)c1ccc(F)cc1,test_scaffolds
O=C(OCCCc1ccncc1)c1ccccc1F,test_scaffolds
COc1cccc(C(=O)OCCCc2ccncc2)c1,test_scaffolds
Cc1ccccc1C(=O)OCCCc1ccncc1,test_scaffolds
CN(C)c1cccc(C(=O)OCCCc2ccncc2)c1,test_scaffolds
O=C(OCCCc1cccnc1)c1ccc2c(c1)OCO2,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2sc(-c3ccccc3)nc2C)c1,test_scaffolds
Cc1cc(F)cc2c1N(C(=O)c1ccc(C(=O)N(C)C)cc1)CCC2,test_scaffolds
CC(=O)N1CCC(C(=O)N2CCCc3cc(F)cc(C)c32)CC1,test_scaffolds
Cc1cc(F)cc2c1N(C(=O)c1cccc(S(C)(=O)=O)c1)CCC2,test_scaffolds
Cc1ccc(=O)n(CC(=O)N2CCCc3cc(F)cc(C)c32)n1,test_scaffolds
C#CCN1CCC(C(=O)N2CCCc3c(F)ccc(C)c32)CC1,test_scaffolds
Cc1ccc(F)c2c1N(C(=O)C1CCN(C(=O)N(C)C)CC1)CCC2,test_scaffolds
Cc1ccc(F)c2c1N(C(=O)c1cccc(S(C)(=O)=O)c1)CCC2,test_scaffolds
Cc1ccc(=O)n(CC(=O)N2CCCc3c(F)ccc(C)c32)n1,test_scaffolds
CC(=O)Nc1cc(C(=O)N2CCCc3c(F)ccc(C)c32)ccc1F,test_scaffolds
CC(=O)NCc1ccc(C(=O)N2CCCc3c(F)ccc(C)c32)cc1,test_scaffolds
Cc1ccc(F)c2c1N(C(=O)c1ccc(S(C)(=O)=O)cc1)CCC2,test_scaffolds
O=C(CC1CCCC1)NC1CCN(C(=O)C2CC=CCC2)CC1,test_scaffolds
Cc1cc(C(=O)Nc2cc(Br)ccc2-n2cccn2)no1,test_scaffolds
Cc1c(C(=O)Nc2ccc(NC(=O)C3CC3)nc2)cnn1C,test_scaffolds
O=C(Nc1ccc(NC(=O)C2(c3ccccc3)CC2)cn1)C1CC1,test_scaffolds
CC(C)C(C(=O)Nc1ccc(NC(=O)C2CC2)nc1)N1CCCC1=O,test_scaffolds
O=C(Nc1ccc(NC(=O)C2(c3ccc(F)cc3)CC2)cn1)C1CC1,test_scaffolds
Cn1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCC4)cc2)cc1=O,test_scaffolds
Cc1ncsc1C(=O)Nc1ccc(-c2nnc3n2CCCC3)cc1,test_scaffolds
CCN(C(=O)c1ccc2nncn2c1)C(C)Cc1ccc(OC)cc1,test_scaffolds
O=C(Nc1ccc(S(=O)(=O)CC2CCCO2)cc1)c1cnccn1,test_scaffolds
Cn1ncc2c1CCCC2Nc1nc(-c2ccncc2)nc2c1CCC2,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)c3cccc(N(C)C)c3)c2)o1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)C(C)Oc3ccc(C#N)cc3)c2)o1,test_scaffolds
CN(Cc1ccccn1)c1nc(-c2ccncc2)nc2c1CCC2,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)c3cc(F)ccc3F)c2)o1,test_scaffolds
Cc1n[nH]cc1Nc1nc(-c2ccncc2)nc2c1CCC2,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)Cn3cnnn3)c2)o1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)COC3CCCCC3)c2)o1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)COc3ccccc3C#N)c2)o1,test_scaffolds
CCOCC(=O)N1CCN(CC(=O)N2CCCc3ccccc32)CC1,test_scaffolds
COc1ccccc1S(=O)(=O)Nc1cccc(-c2ncc(C)o2)c1,test_scaffolds
Cc1cnc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)o1,test_scaffolds
Cc1cnc(-c2cccc(NS(=O)(=O)c3cccc(F)c3)c2)o1,test_scaffolds
COc1ccc(S(=O)(=O)Nc2cccc(-c3ncc(C)o3)c2)cc1,test_scaffolds
CN1CCN(C(=O)c2csc(-c3ccc4c(c3)OCCO4)n2)CC1,test_scaffolds
Cc1c(C(=O)NC2CC2)nnn1-c1cccc2ncccc12,test_scaffolds
O=C(NC1CC1)c1csc(-c2ccc3c(c2)OCCO3)n1,test_scaffolds
Cc1cn2nc(N3CCCC3c3cccc4c3OCCO4)sc2n1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccccc1OCC(F)(F)F,test_scaffolds
O=C(COc1ccccc1OCC(F)(F)F)N1CCCCC1,test_scaffolds
Cc1noc(C)c1CNc1cccc(C(=O)N2CCCC(O)C2)c1,test_scaffolds
Cc1noc(NC(=O)c2csc(-c3ccc4c(c3)OCCO4)n2)n1,test_scaffolds
O=C(CNc1cccc(S(=O)(=O)C(F)F)c1)NCc1ccco1,test_scaffolds
Cc1c(C(=O)N(C)C2(C#N)CCC2)nnn1-c1ccc2ncccc2c1,test_scaffolds
O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1nccc2ccccc12,test_scaffolds
Cc1cc(C(=O)Nc2ccc(NC(=O)C3CC3)nc2)c(C)n1C1CC1,test_scaffolds
CCc1ccc(C(=O)N2CCC(N(C)S(=O)(=O)CC)CC2)o1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CCC(N(C)S(=O)(=O)CC)CC1,test_scaffolds
CCc1ccc(C(=O)N2CCC(N(CC)S(C)(=O)=O)CC2)o1,test_scaffolds
Fc1ccc(C2CN(Cc3ccccn3)CCO2)cc1Cl,test_scaffolds
Clc1ccc(C2CN(Cc3ccccn3)CCO2)cc1Cl,test_scaffolds
CCN(C1CCN(C(=O)c2cc(C)nn2CC)CC1)S(C)(=O)=O,test_scaffolds
CCN(C1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)S(C)(=O)=O,test_scaffolds
CC(CC#N)Sc1ccccc1NC(=O)CCc1ccncc1,test_scaffolds
CCN(C(=O)c1cn2cccnc2n1)C(C)Cc1ccc(OC)cc1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)c3cccc(C(N)=O)c3)c2)o1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)c3ccc(S(C)=O)cc3)c2)o1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)CCn3cncn3)c2)o1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)c3ccc4[nH]nnc4c3)c2)o1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)c3ccc(C(N)=O)cc3)c2)o1,test_scaffolds
O=C(CCn1cncn1)Nc1ccnn1Cc1ccc(Cl)c(F)c1,test_scaffolds
O=C(CNc1cc(Br)ccc1-n1cccn1)NC1CC1,test_scaffolds
c1cc(-c2nc(CNCCCN3CCOCC3)cs2)cs1,test_scaffolds
CC(=O)Nc1cccc(NCc2nc(-c3cccs3)no2)c1,test_scaffolds
CC(=O)Nc1cccc(NCC(=O)NCC2CCCCC2)c1,test_scaffolds
c1ccc(CCNCc2csc(-c3ccsc3)n2)nc1,test_scaffolds
N#Cc1cccc(NCC(=O)NCC2CCCCC2)c1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)C(C)Nc1ccc2c(c1)CCC2,test_scaffolds
Cn1c(-c2ccccc2)nnc1C(C#N)C(=O)C1CCC1,test_scaffolds
O=C(C1CCCCC1)N1CCN(CC2CCCCO2)CC1,test_scaffolds
Cc1cc(C(=O)CN2CCN(c3ccc(Cl)cn3)CC2)c(C)[nH]1,test_scaffolds
O=C(CN1CCN(c2ccc(Cl)cn2)CC1)NC1CCCCC1,test_scaffolds
CNC(=O)c1ccc(CN2Cc3ccccc3CC2C(N)=O)cc1,test_scaffolds
CNC(=O)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1,test_scaffolds
CC(OC(=O)C1CCN(C(=O)c2ccoc2)CC1)C1CCCCC1,test_scaffolds
CNC(=O)c1ccc(CN2CCN(C(=O)c3cc(C)no3)CC2)cc1,test_scaffolds
Cc1ccc(C(C)OC(=O)C(C)Sc2nnnn2C2CC2)cc1,test_scaffolds
Cc1ccc(C(C)OC(=O)C(C)Sc2nncn2C)cc1,test_scaffolds
Cc1ccc(C(C)OC(=O)C2CCN(C(=O)c3ccoc3)CC2)cc1,test_scaffolds
Cc1ccc(C(C)OC(=O)c2cc3c([nH]c2=O)CCCC3=O)cc1,test_scaffolds
Cc1ccc(C(C)OC(=O)CSc2nncn2C(C)C)cc1,test_scaffolds
Cc1ccc(C(C)OC(=O)CSc2nnnn2C2CC2)cc1,test_scaffolds
COc1ccc(C(C)OC(=O)C(C)Sc2nncn2C)cc1F,test_scaffolds
CC(Sc1nncn1C)C(=O)OC(C)c1ccc(F)cc1F,test_scaffolds
CC(OC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1ccc(F)cc1F,test_scaffolds
CC(OC(=O)CSc1nncn1C(C)C)c1ccc(F)cc1F,test_scaffolds
CC(OC(=O)CSc1nnnn1C1CC1)c1ccc(F)cc1F,test_scaffolds
CC(Sc1nncn1C)C(=O)OC(C)c1cc(F)ccc1F,test_scaffolds
CC(OC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1cc(F)ccc1F,test_scaffolds
CC(OC(=O)CSc1nncn1C(C)C)c1cc(F)ccc1F,test_scaffolds
CC(OC(=O)CSc1nnnn1C1CC1)c1cc(F)ccc1F,test_scaffolds
CC(C)c1noc(CCC(=O)OC(C)c2ccc3c(c2)OCCO3)n1,test_scaffolds
CCC(C(N)=O)N1CCN(CC(=O)N2CCCc3ccccc32)CC1,test_scaffolds
CC(C(N)=O)N1CCN(CC(=O)N2CCCc3ccccc32)CC1,test_scaffolds
Cc1noc(C)c1CC(=O)OC(C)c1ccc2c(c1)OCCO2,test_scaffolds
CC(Sc1nncn1C)C(=O)OC(C)c1ccc(F)c(Cl)c1,test_scaffolds
CC(Sc1nnnn1C1CC1)C(=O)OC(C)c1cccc(F)c1,test_scaffolds
CC(Sc1nncn1C)C(=O)OC(C)c1cccc(F)c1,test_scaffolds
CC(OC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1cccc(F)c1,test_scaffolds
CC(OC(=O)CSc1nncn1C(C)C)c1cccc(F)c1,test_scaffolds
CC(OC(=O)CSc1nnnn1C1CC1)c1cccc(F)c1,test_scaffolds
COCCCN(C)C(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
N#Cc1ccc(NC(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1,test_scaffolds
O=C(Nc1ccc(F)cc1)N1CCN(c2ccc(Cl)cn2)CC1,test_scaffolds
O=C(Nc1ccccc1)N1CCN(c2ccc(Cl)cn2)CC1,test_scaffolds
O=C(NCCCS(=O)(=O)c1ccccc1)Nc1ccccn1,test_scaffolds
CCN(C)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,test_scaffolds
O=C(C1CCOC1)N1CCN(c2ccccc2F)CC1,test_scaffolds
CC1CN(C(C(=O)Nc2ccccc2O)C(C)C)CC(C)O1,test_scaffolds
O=C(NCC1(O)CCCc2ccccc21)Nc1ccccn1,test_scaffolds
CC(CC#N)Sc1ccccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
O=C(NCC1(O)CCCc2ccccc21)Nn1cnc2ccccc21,test_scaffolds
CCN(CC)c1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1,test_scaffolds
CCN(CC)c1ccc(C(=O)NCc2ccnn2C)cc1,test_scaffolds
CC1CN(C(C(=O)N2CCOC(C)(C)C2)C(C)C)CC(C)O1,test_scaffolds
O=C(Nc1cccc(-c2cnco2)c1)c1cnc(-c2ccccc2)nc1,test_scaffolds
O=C(Nc1n[nH]c(-c2ccoc2)n1)c1cnc(-c2ccccc2)nc1,test_scaffolds
CCN(C)c1ccc(C(=O)N2CCCC2c2ccccn2)cc1,test_scaffolds
Cn1cc(CNC(=O)N2CCC(NC(=O)CC3CCCC3)CC2)cn1,test_scaffolds
CC1CCC(N2CC(C(=O)n3ncc(C#N)c3N)CC2=O)CC1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)NCC1(O)CCCc2ccccc21,test_scaffolds
COC(=O)N1CCCC(C(=O)NCC2(O)CCCc3ccccc32)C1,test_scaffolds
Cn1cc(CCC(=O)NCC2(O)CCCc3ccccc32)cn1,test_scaffolds
O=C(NCC1(O)CCCc2ccccc21)c1ccc(-c2cnco2)cc1,test_scaffolds
CC(C)c1nc2ccc(NC(=O)c3nccnc3N)cc2s1,test_scaffolds
Cn1nccc1CNC(=O)Nc1ccc(Oc2cccc(C#N)c2)cc1,test_scaffolds
CC1CCC(NC(=O)Nc2ccccc2SC(C)CC#N)CC1,test_scaffolds
CC(CC#N)Sc1ccccc1NC(=O)NC(C)C1CCCO1,test_scaffolds
CC(CC#N)Sc1ccccc1NC(=O)NC1CC1,test_scaffolds
CC(C)CN(C(=O)Nc1ccccc1SC(C)CC#N)C1CC1,test_scaffolds
CC(CC#N)Sc1ccccc1NC(=O)N(C)CC1CCCO1,test_scaffolds
CC(CC#N)Sc1ccccc1NC(=O)NCC1CC=CCC1,test_scaffolds
CC(CC#N)Sc1ccccc1NC(=O)N1CCCCCC1,test_scaffolds
CC(CC#N)Sc1ccccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
CC(CC#N)Sc1ccccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)N(C)Cc3ccccc3)c2)o1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)NCCc3ccccn3)c2)o1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)NCCCc3cnn(C)c3)c2)o1,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)Oc2cccc3ccccc23)C1,test_scaffolds
O=C(NCCCS(=O)(=O)c1ccccc1)N1CCc2ccccc21,test_scaffolds
C#Cc1cccc(NC(=O)N2CCN(c3ccc(Cl)cn3)CC2)c1,test_scaffolds
COCCCN(C)C(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
Cc1nc(-c2ccccc2)sc1CNC(=O)NCc1cccnc1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)Cc2ccc(Cl)cc2)cc1,test_scaffolds
Cc1ccc(CC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1,test_scaffolds
COCCOc1c(Cl)cccc1NC(=O)NCC1CCCO1,test_scaffolds
COc1cc(CNC(=O)CC(c2ccccc2)c2ccccc2)ccn1,test_scaffolds
COCCOc1c(Cl)cccc1NC(=O)NC(C)C1CCCO1,test_scaffolds
COCCOc1c(Cl)cccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)NCc3ccccc3F)c2)o1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)NCc3ccccc3CO)c2)o1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)NCc3ccccc3)c2)o1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)NCc3ccc(F)cc3)c2)o1,test_scaffolds
COc1ccc(CNC(=O)Nc2cccc(-c3ncc(C)o3)c2)cc1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)NCc3cccc(C#N)c3)c2)o1,test_scaffolds
COc1ncccc1CNC(=O)Nc1cccc(-c2ncc(C)o2)c1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)N(C)Cc3ccc(C#N)cc3)c2)o1,test_scaffolds
COc1ccccc1CNC(=O)Nc1cccc(-c2ncc(C)o2)c1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)NC(C)c3cc(C)oc3C)c2)o1,test_scaffolds
COc1ccc(COCc2cccc(NC(N)=O)c2)cc1,test_scaffolds
Cc1cc(CN(C)C(=O)Nc2ccc3nc(C(C)C)sc3c2)no1,test_scaffolds
COCCCN(C)C(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
Cc1nc(CC(=O)NCC(=O)OCc2ccccc2)cs1,test_scaffolds
CC1CCC(N2CC(C(=O)N3CCCS3(=O)=O)CC2=O)CC1,test_scaffolds
O=C(NC1CC1)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1,test_scaffolds
CC(C)NC(=O)N1CCN(Cc2cn3cc(Cl)ccc3n2)CC1,test_scaffolds
O=C(NCCc1ccccc1Cl)NCCN1CCOCC1,test_scaffolds
CC(C)(CNc1nc2ccccc2o1)NS(C)(=O)=O,test_scaffolds
NC(=O)CCSc1nc2ccccc2n1-c1ccc(F)cc1,test_scaffolds
CNC(=O)CSc1nc2ccccc2n1-c1ccc(F)cc1,test_scaffolds
CC(Sc1nc2ccccc2n1-c1ccc(F)cc1)C(N)=O,test_scaffolds
COc1ccccc1SCC(=O)N(C)Cc1cnn(C)c1,test_scaffolds
COc1ccccc1SCc1nnc(-c2cccs2)o1,test_scaffolds
Cc1cccc(SCC(=O)N(C)Cc2cnn(C)c2)c1,test_scaffolds
CC1CCN(C(=O)C2CCN(C(=O)Nc3ccncc3)CC2)CC1,test_scaffolds
CN(CCc1ccccn1)C(=O)CNC(=O)N1CCCC1,test_scaffolds
CNS(=O)(=O)c1cccc(C(C)NC(=O)NCc2ccccc2)c1,test_scaffolds
COc1cc(C)ccc1OCCC(=O)Nc1c(C)cc(C)cc1C,test_scaffolds
CCc1cccc(C)c1NC(=O)CCOc1ccc(C)cc1OC,test_scaffolds
COc1cc(C)ccc1OCCC(=O)Nc1cccc(NC(C)=O)c1,test_scaffolds
Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)OCCCc1cccnc1,test_scaffolds
CC(=O)NCc1ccc(C(=O)OCC2CC=CCC2)s1,test_scaffolds
COc1cc(C)ccc1OCCC(=O)Nc1c(C)cccc1C,test_scaffolds
CC(=O)NCc1ccc(C(=O)Oc2ccc3c(c2)CCC3)s1,test_scaffolds
CN(C)C(=O)Sc1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
CCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c1csc(C2CC2)n1,test_scaffolds
COC(=O)C1=C(C)N(C)C(=O)N(C)C1c1csc(C2CC2)n1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2cnn(C(C)(C)C)c2)c1C,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)NCc2cccc3c2OCCO3)c1C,test_scaffolds
COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1cscn1,test_scaffolds
CCCCN1C(=O)NC(c2csc(C3CC3)n2)C(C(=O)OC)=C1C,test_scaffolds
C=CCN1C(=O)NC(c2csc(C3CC3)n2)C(C(=O)OC)=C1C,test_scaffolds
COC(=O)C1=C(C)N(CC(C)C)C(=O)NC1c1csc(C2CC2)n1,test_scaffolds
CCOC(=O)C1=C(C)NC(=O)NC1c1csc(C2CC2)n1,test_scaffolds
COC(=O)C1=C(C)NC(=O)NC1c1csc(C2CC2)n1,test_scaffolds
CC1=C(C(=O)Nc2cccc(Cl)c2)C(c2csnn2)NC(=O)N1,test_scaffolds
COC(=O)C1=C(C)N(c2ccc(C)c(F)c2)C(=O)NC1c1cc[nH]n1,test_scaffolds
CC(C)(CC(=O)Nc1ccc2c(c1)NC(=O)CO2)c1ccccc1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(F)c(C(F)(F)F)c2)s1,test_scaffolds
COc1cc(C)ccc1OCCC(=O)N(C)c1ccccc1,test_scaffolds
COc1cc(C)ccc1OCCC(=O)Nc1ccc(CC#N)cc1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(F)c(C(F)(F)F)c2)s1,test_scaffolds
CC(=CC(=O)Oc1ccc2c(c1)CCC(=O)N2)c1ccc(F)cc1,test_scaffolds
Cc1cc(NC(=O)N2CCCC(c3ccccc3)CC2)n(C)n1,test_scaffolds
CC(NC(=O)CC(C)(C)c1ccccc1)C1CCCO1,test_scaffolds
COc1cc(C)ccc1OCCC(=O)Nc1cccc(C(N)=O)c1C,test_scaffolds
O=C(Nc1ccc(-n2cnc3ccccc32)nc1)c1csnn1,test_scaffolds
CN(C)C(=O)Sc1ccccc1NC(=O)CCc1ccncc1,test_scaffolds
O=C(CCn1cncn1)Nc1cc(C(F)(F)F)ccc1F,test_scaffolds
O=C(CCc1ccncc1)Nc1cc(C(F)(F)F)ccc1F,test_scaffolds
CNC(=O)c1cc(Cl)ccc1NC(=O)c1cccc2c1OCCO2,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)c1cccc2c1OCCO2,test_scaffolds
CC1CC(C)n2nccc2N1C(=O)c1cccc2c1OCCO2,test_scaffolds
COc1cc(C)ccc1OCCC(=O)N(C)Cc1cnc(C)s1,test_scaffolds
O=C(Nc1ccn(Cc2ccccc2)n1)c1cccc2c1OCCO2,test_scaffolds
CCNC(=O)c1ccc(NC(=O)c2cccc3c2OCCO3)c(C)c1,test_scaffolds
COc1c(F)cc(NC(=O)c2cccc3c2OCCO3)cc1F,test_scaffolds
CCc1cc(C#N)c(NC(=O)CCOc2ccc(C)cc2OC)s1,test_scaffolds
CN(C(=O)c1ccnc2ccccc12)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CN(CCc1ccccn1)C(=O)CNC(=O)NCC1CCC1,test_scaffolds
O=C(NCc1ccc2c(c1)OCCCO2)NCc1nc(C2CC2)no1,test_scaffolds
COc1ccc(CCC(C)NC(=O)c2c(C)nn3cccnc23)cc1,test_scaffolds
CSc1nc(C)c(CCC(=O)NC(C)c2cc(C)oc2C)c(C)n1,test_scaffolds
Cc1cc(C(C)NC(=O)c2cc(S(C)(=O)=O)ccc2C)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(C(F)(F)F)nc2C)c(C)o1,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1cccc(F)c1F,test_scaffolds
CN(CC(=O)Nc1cccc(F)c1F)S(=O)(=O)c1ccccc1,test_scaffolds
CN(Cc1ccco1)C(=O)NC1CCN(c2ccc(C#N)cn2)CC1,test_scaffolds
Cc1occc1CNc1ccc(S(N)(=O)=O)cc1S(C)(=O)=O,test_scaffolds
N#Cc1nccnc1NCc1cccc2c1OCCO2,test_scaffolds
O=C1c2cccc3cccc(c23)N1Cc1noc(C2CC2)n1,test_scaffolds
c1ccc2c(OCc3noc(-c4ccoc4)n3)cccc2c1,test_scaffolds
CCc1nc(COc2cc(OC)ccc2C(C)=O)no1,test_scaffolds
CCc1nc(COc2ccc(Cl)cc2C)no1,test_scaffolds
CCc1nc(COc2c(OC)cccc2OC)no1,test_scaffolds
CCc1nc(COc2ccc(NC(C)=O)cc2)no1,test_scaffolds
CCCc1nc(COc2ccc(OC)cc2C(C)=O)no1,test_scaffolds
c1csc(-c2nc(COn3nnc4ccccc43)no2)c1,test_scaffolds
CCOC(=O)Nc1cccc(OCc2noc(CC)n2)c1,test_scaffolds
CCc1nc(COc2ccc(CC(=O)OC)cc2)no1,test_scaffolds
COc1cc(C)cc(OC)c1OCc1noc(C(C)C)n1,test_scaffolds
CCCc1nc(COc2c(OC)cc(C)cc2OC)no1,test_scaffolds
CCCOc1ccccc1OCc1noc(CC)n1,test_scaffolds
C=CCc1ccccc1OCc1noc(C(C)C)n1,test_scaffolds
C=CCc1ccc(OCc2noc(C(C)C)n2)c(OC)c1,test_scaffolds
CC(C)c1nc(COc2ccc(C(N)=O)cc2)no1,test_scaffolds
CCCc1nc(COc2ccc(Cl)cc2C(N)=O)no1,test_scaffolds
CCCc1nc(COc2c(OC)cccc2C(N)=O)no1,test_scaffolds
CCCCc1nc(COc2nnc3ccccn23)no1,test_scaffolds
CCCc1nc(COc2nnc3ccccn23)no1,test_scaffolds
O=S(=O)(c1cccnc1)N(Cc1noc(C2CC2)n1)C1CC1,test_scaffolds
CNC(=O)c1cccc(OCc2noc(C(C)C)n2)c1,test_scaffolds
CCc1nc(COc2ccccc2C(=O)NC)no1,test_scaffolds
CCc1nc(COc2ccc(N(C)S(C)(=O)=O)cc2)no1,test_scaffolds
CCCc1nc(COc2cc(C(=O)N(C)C)ccc2C)no1,test_scaffolds
CCc1nc(COc2ccc(N(C)C(=O)NC(C)C)cc2)no1,test_scaffolds
COc1cccc(C(=O)N(C)C)c1OCc1noc(CC(C)C)n1,test_scaffolds
O=C(NC1CC1)c1cccc(OCc2noc(-c3cccs3)n2)c1,test_scaffolds
CCCc1nc(Cn2nc(C)c(S(=O)(=O)N(C)CC)c2C)no1,test_scaffolds
CCNC(=O)c1cccc(C)c1OCc1noc(C(C)C)n1,test_scaffolds
CCNC(=O)c1cccc(C)c1OCc1noc(CC)n1,test_scaffolds
CCCc1nc(COc2c(C)cccc2C(=O)NCC)no1,test_scaffolds
c1ccc(-c2cnn(Cc3noc(-c4ccsc4)n3)c2)cc1,test_scaffolds
CC(C)Cc1nc(Cn2cc(Br)cn2)no1,test_scaffolds
CCCCc1nc(Cn2ccc(C(F)(F)F)n2)no1,test_scaffolds
CC(C)c1nc(COc2cc(Cl)ccc2C(N)=O)no1,test_scaffolds
CCCc1nc(COc2cc(Cl)ccc2C(N)=O)no1,test_scaffolds
Cc1ccc(OCc2noc(-c3ccsc3)n2)cn1,test_scaffolds
c1cc(-c2nc(COc3ccc(OCC4CC4)cc3)no2)co1,test_scaffolds
CC(C)c1nc(COc2cccc(CC(N)=O)c2)no1,test_scaffolds
CCc1nc(COc2cccc(CC(N)=O)c2)no1,test_scaffolds
COc1ccc(OCc2noc(CC(C)C)n2)c(C(N)=O)c1,test_scaffolds
CCCNC(=O)Nc1cccc(OCc2noc(C(C)C)n2)c1,test_scaffolds
CC(C)(C)c1ccc(=O)n(Cc2noc(C3CC3)n2)n1,test_scaffolds
CCCc1nc(COc2cccc(F)c2F)no1,test_scaffolds
CC(C)c1nc(COc2ccc(S(=O)(=O)N(C)C)cc2)no1,test_scaffolds
CCCc1nc(COc2ccc(S(=O)(=O)N(C)C)cc2)no1,test_scaffolds
COC(=O)c1ccc(N(Cc2cc(C)no2)S(C)(=O)=O)cc1,test_scaffolds
COC(=O)c1cc(C)ccc1OCc1noc(C(C)C)n1,test_scaffolds
CCCCc1nc(COc2cc(C(N)=O)ccc2C)no1,test_scaffolds
Cc1ccc(C(N)=O)cc1OCc1noc(C(C)C)n1,test_scaffolds
CCc1nc(COc2cc(C(N)=O)ccc2C)no1,test_scaffolds
CCCc1nc(COc2cc(C(N)=O)ccc2C)no1,test_scaffolds
CCCCc1nc(COc2cc(C)ccc2NC(C)=O)no1,test_scaffolds
CCCc1nc(COc2cc(C)ccc2NC(C)=O)no1,test_scaffolds
CCCCc1nc(COc2ccc(C(C)=O)c(F)c2)no1,test_scaffolds
CC(=O)c1ccc(OCc2noc(C(C)C)n2)cc1F,test_scaffolds
Cc1nc(-c2ccc(OCc3noc(C4CC4)n3)cc2)cs1,test_scaffolds
C#CCOc1ccccc1OCc1noc(CC)n1,test_scaffolds
CCOC(=O)Nc1ccc(OCc2noc(C(C)C)n2)cc1,test_scaffolds
CC1CN(C(=O)NCc2ccc3c(c2)OCCCO3)CC(C)O1,test_scaffolds
COC(=O)c1cccc(C(=O)NC2CC2c2cccc(F)c2)n1,test_scaffolds
Cn1c(=O)n(CC(=O)NC2CC2c2cccc(F)c2)c2ccccc21,test_scaffolds
CCCc1nc(COc2ccc(C#N)c(F)c2)no1,test_scaffolds
Cc1noc(C)c1CNS(=O)(=O)Cc1ccc(Cl)c(Cl)c1,test_scaffolds
CN(Cc1cccc(C#N)c1)c1ncc(Br)cn1,test_scaffolds
COc1cccc(CN(C)c2ncc(Br)cn2)c1,test_scaffolds
OCC(Nc1ncc(Br)cn1)c1ccccc1,test_scaffolds
OCC(Cc1ccccc1)Nc1ncc(Br)cn1,test_scaffolds
Brc1cnc(Sc2nnc(C3CC3)n2C2CC2)nc1,test_scaffolds
CN(C)C(=O)C(Cc1ccccc1)NCc1ccc2c(c1)OCCO2,test_scaffolds
CN(C)C(=O)C(Cc1ccccc1)NCc1ccc2ccccc2c1,test_scaffolds
c1cc(CNCc2cscn2)cc(OCC2CC2)n1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCC(C(=O)N(C)C)CC2)c1C,test_scaffolds
COc1cc(NCC(=O)NCc2ccco2)c(OC)cc1Cl,test_scaffolds
COc1ccc(CCN2CCN(C(=O)c3ccccc3)CC2)cc1,test_scaffolds
Cc1cc(NC(=O)CCn2nnc(-c3cccs3)n2)no1,test_scaffolds
CCOC(=O)C1=C(CN2CCCC3CCCCC32)NC(=O)NC1,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)Nc1ccccc1,test_scaffolds
O=C(CCCCCc1cccs1)Nc1ccncc1,test_scaffolds
CCc1c(C(=O)Nc2nncs2)nnn1-c1cccc(Cl)c1,test_scaffolds
CCc1c(C(=O)Nc2cnn(C)c2)nnn1-c1cccc(Cl)c1,test_scaffolds
Cc1cc(NC(=O)c2nnn(-c3cccc4cccnc34)c2C)[nH]n1,test_scaffolds
O=C(Nc1cc(Cl)ccc1O)c1cnns1,test_scaffolds
O=C(Nc1cc(Cl)ccc1O)c1ccc(-n2cncn2)cc1,test_scaffolds
Cn1ccc(NC(=O)C2CCCCN2C(=O)OC(C)(C)C)n1,test_scaffolds
O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1sccc1C1CC1,test_scaffolds
O=C(NC1CCS(=O)(=O)c2ccccc21)c1sccc1C1CC1,test_scaffolds
O=C(C1CC1c1cccc(F)c1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
Cc1nc2ccc(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)cc2o1,test_scaffolds
O=C(Nc1cc(Cl)ccc1O)c1ccc2cc[nH]c2c1,test_scaffolds
Cc1ccsc1C(=O)NCC(O)COc1ccc(F)cc1,test_scaffolds
O=C(NCC(O)COc1ccc(F)cc1)c1cccs1,test_scaffolds
CCS(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(C#N)cc2)c1,test_scaffolds
Cc1cc(NC(=O)C2CCN(c3nc4ccccc4s3)CC2)[nH]n1,test_scaffolds
CCS(=O)(=O)c1ccc(Cl)c(C(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
Cc1occc1C(=O)NCC(=O)Nc1cccc(-c2cnco2)c1,test_scaffolds
CC(=O)NCc1ccc(C(=O)N2CCOC(C)(C)C2)s1,test_scaffolds
O=C(NC1CCN(c2ncccn2)CC1)c1sccc1C1CC1,test_scaffolds
CCS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2cscn2)c1,test_scaffolds
Cc1ncccc1C(=O)Nc1c(F)cccc1N1CCCC1,test_scaffolds
COc1ccc(C(=O)Nc2c(F)cccc2N2CCCC2)cn1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c(Cl)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cccc3ncccc23)c(Cl)c1,test_scaffolds
CCNC(=O)c1cc(Cl)ccc1NC(=O)C1CC1c1cnn(C)c1,test_scaffolds
CCc1nc(-n2cccc2)sc1C(=O)n1nc(C)cc1C,test_scaffolds
Cc1cc(C)n(C(=O)CN2CCCCC2c2nc(C3CC3)no2)n1,test_scaffolds
O=c1cc(-c2nc(C3CC3)no2)c2ccccc2[nH]1,test_scaffolds
CC(=O)N1CCc2c(sc3nc(C)[nH]c(=O)c23)C1,test_scaffolds
O=C(c1cnc2ccccc2c1Cl)N1CCCC1,test_scaffolds
COC(=O)c1cc(OC)c2cc(F)c(F)cc2n1,test_scaffolds
O=S(=O)(Cc1cccnc1)c1ccccc1F,test_scaffolds
CSc1nc2cc(C)[nH]c2c(=O)n1CC(C)C,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2nccnc2N)c(Cl)c1,test_scaffolds
Cc1ccc(C(=O)NCCCc2nnc3n2CCCCC3)cc1F,test_scaffolds
COc1ccccc1CC1CCCN(C(=O)c2nccnc2N)C1,test_scaffolds
Cc1occc1C(=O)NCC(=O)N1CCCC(c2ccccc2)CC1,test_scaffolds
O=C(NCC(=O)N1CCCC(c2ccccc2)CC1)c1ccoc1,test_scaffolds
CC(C)(C)c1nc(CNC2CCSc3ccc(F)cc32)cs1,test_scaffolds
CCc1nc(CNCCc2cc(Cl)c3c(c2)OCCO3)cs1,test_scaffolds
Cc1csc(CNCc2ccccc2OC2CCCC2)n1,test_scaffolds
COc1cc(CNCc2cn(C)nc2-c2ccncc2)ccn1,test_scaffolds
Cc1ccc(N(C(C)C(=O)NCC2CCCO2)S(C)(=O)=O)cc1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)NCc1ccc(F)c(Cl)c1,test_scaffolds
CN(C)C(=O)C(Cc1ccccc1)NC(=O)C1(c2ccccc2)CC1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)NCc1ccc(F)cc1F,test_scaffolds
O=C(CN1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1,test_scaffolds
O=C(COC(=O)c1cncc(Br)c1)Nc1nccs1,test_scaffolds
O=C(NCc1nc(C2CC2)no1)c1sccc1C1CC1,test_scaffolds
CC(=O)NCc1ccc(C(=O)N2CCCC2c2cccc(F)c2)s1,test_scaffolds
CCc1ncc(CN(C)C(=O)CC2OCCc3ccsc32)s1,test_scaffolds
COc1cc(CNC(C)C(=O)N2CCCCC2)cc2c1OCO2,test_scaffolds
CC(Cc1ccccc1F)NCc1ccc2c(c1)OCCO2,test_scaffolds
COc1cc(CNC(C)Cc2ccccc2F)cc2c1OCCO2,test_scaffolds
Clc1cccc(Cl)c1CCNCc1ccncc1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3cccc(C(C)C)c3)c2[nH]1,test_scaffolds
COc1ccc(NC(=O)c2cnn3c(=O)cc(C)[nH]c23)c(OC)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cnn3c(=O)cc(C)[nH]c23)c1,test_scaffolds
COc1ccc(NC(=O)c2cnn3c(=O)cc(C)[nH]c23)cc1OC,test_scaffolds
COc1cc(NC(=O)c2cnn3c(=O)cc(C)[nH]c23)cc(OC)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cnn3c(=O)cc(C)[nH]c23)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cnn3c(=O)cc(C)[nH]c23)cc1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3ccccc3C#N)c2[nH]1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3cccc(C#N)c3)c2[nH]1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3ccc(C#N)cc3)c2[nH]1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3ccccc3C(N)=O)c2[nH]1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3ccc(C(N)=O)cc3)c2[nH]1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1cnn2c(=O)cc(C)[nH]c12,test_scaffolds
COC(=O)c1cccc(NC(=O)c2cnn3c(=O)cc(C)[nH]c23)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2cnn3c(=O)cc(C)[nH]c23)cc1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3cccc(F)c3)c2[nH]1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3ccc(F)cc3F)c2[nH]1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3cc(F)ccc3F)c2[nH]1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3ccc(F)c(F)c3)c2[nH]1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3cc(F)cc(F)c3)c2[nH]1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3cc(Cl)ccc3Cl)c2[nH]1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3ccc(Cl)c(Cl)c3)c2[nH]1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3cccc(Br)c3)c2[nH]1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3ccc(Br)cc3)c2[nH]1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3ccc(F)cc3Cl)c2[nH]1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3ccc(F)c(Cl)c3)c2[nH]1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3ccc(Cl)cc3F)c2[nH]1,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)Nc3cccc(Cl)c3C)c2[nH]1,test_scaffolds
COc1ccc(NC(=O)c2cnn3c(=O)cc(C)[nH]c23)cc1Cl,test_scaffolds
Cc1cc(=O)n2ncc(C(=O)N3CC=C(c4ccccc4)CC3)c2[nH]1,test_scaffolds
CC1COC(c2ccccc2)CN1CC(=O)NCC1CCCO1,test_scaffolds
Cc1csc(N2CCCN(C(=O)c3sccc3C3CC3)CC2)n1,test_scaffolds
CC1(C)COCCN1C(=O)c1c[nH]c2ncccc12,test_scaffolds
Cc1noc(C)c1CNC(=O)C1CCCCN1C(=O)OC(C)(C)C,test_scaffolds
Cc1noc(C)c1CNC(=O)c1sccc1C1CC1,test_scaffolds
CCCN(CCC)C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C,test_scaffolds
CCN(CC)C(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C(C)C,test_scaffolds
CCCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C(C)C,test_scaffolds
Cc1cc2nc(SCC(=O)N3CCCC3)n(C(C)C)c(=O)c2[nH]1,test_scaffolds
COCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C(C)C,test_scaffolds
CCC(C)NC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C(C)C,test_scaffolds
COCC(=O)N1CCN(Cc2cccc(Cl)c2Cl)CC1,test_scaffolds
Cc1cc2nc(SCC(=O)NC(C)C)n(C(C)C)c(=O)c2[nH]1,test_scaffolds
CCC(=O)N1CCN(Cc2cccc(Cl)c2Cl)CC1,test_scaffolds
Cc1cc2nc(SCC(=O)NC(C)(C)C)n(C(C)C)c(=O)c2[nH]1,test_scaffolds
CCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C(C)C,test_scaffolds
COCCC(=O)N1CCN(Cc2cccc(Cl)c2Cl)CC1,test_scaffolds
Cc1cc2nc(SCC(=O)N3CCCC3)n(CC(C)C)c(=O)c2[nH]1,test_scaffolds
Cc1cc2nc(SCC(=O)NC(C)C)n(CC(C)C)c(=O)c2[nH]1,test_scaffolds
CCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1CC(C)C,test_scaffolds
O=C(Nc1cnn(-c2ccccc2)c1)c1sccc1C1CC1,test_scaffolds
CCCCn1c(SCC(=O)N2CCCC2)nc2cc(C)[nH]c2c1=O,test_scaffolds
CCCCn1c(SCC(=O)NC(C)C)nc2cc(C)[nH]c2c1=O,test_scaffolds
CCC(C)n1c(SCC(=O)N2CCCC2)nc2cc(C)[nH]c2c1=O,test_scaffolds
CCC(C)n1c(SCC(=O)NC(C)C)nc2cc(C)[nH]c2c1=O,test_scaffolds
CCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C(C)CC,test_scaffolds
CCC(C)n1c(SCC(N)=O)nc2cc(C)[nH]c2c1=O,test_scaffolds
CCCCn1c(SCC(N)=O)nc2cc(C)[nH]c2c1=O,test_scaffolds
Cc1cc2nc(SCC(N)=O)n(CCC(C)C)c(=O)c2[nH]1,test_scaffolds
Cc1cc2nc(SCC(N)=O)n(CC(C)C)c(=O)c2[nH]1,test_scaffolds
NC(=O)NCc1ccc(NC(=O)C2CCCCC2C(F)(F)F)cc1,test_scaffolds
NC(=O)NCc1ccc(NC(=O)CCCc2ccc(Cl)cc2)cc1,test_scaffolds
Cc1ccc(CCCC(=O)Nc2ccc(CNC(N)=O)cc2)cc1,test_scaffolds
Cc1cc2nc(SCC(N)=O)n(C(C)C)c(=O)c2[nH]1,test_scaffolds
NC(=O)NCc1ccc(NC(=O)C2CCCC(C(F)(F)F)C2)cc1,test_scaffolds
NC(=O)NCc1ccc(NC(=O)CCCc2ccccc2)cc1,test_scaffolds
NC(=O)NCc1ccc(NC(=O)CCOc2ccc(Cl)cc2)cc1,test_scaffolds
NC(=O)NCc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
Cc1cccc(C)c1OCCC(=O)Nc1ccc(CNC(N)=O)cc1,test_scaffolds
NC(=O)NCc1ccc(NC(=O)CCOc2ccccc2Cl)cc1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccc(CNC(N)=O)cc2)c1C,test_scaffolds
NC(=O)NCc1ccc(NC(=O)CCOc2ccc(F)cc2)cc1,test_scaffolds
Cc1cc(C)cc(OCCC(=O)Nc2ccc(CNC(N)=O)cc2)c1,test_scaffolds
NC(=O)NCc1ccc(NC(=O)c2cccc3cn[nH]c23)cc1,test_scaffolds
NC(=O)NCc1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)Nc3ccc(CNC(N)=O)cc3)cc2c1,test_scaffolds
NC(=O)NCc1ccc(NC(=O)c2cc(-c3ccccc3)on2)cc1,test_scaffolds
NC(=O)NCc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
Cc1c(C(=O)Nc2ccc(CNC(N)=O)cc2)sc2ccccc12,test_scaffolds
CCNC(=O)Cn1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)n1,test_scaffolds
COC(=O)c1cn[nH]c1S(=O)(=O)NCCc1ccccn1,test_scaffolds
Cc1c(C(=O)N2CCN(C)CC2)nnn1-c1ccc2c(c1)OCCO2,test_scaffolds
CCc1nc(C(C)C)n2c(=O)n(C3CC3)nc2c1C,test_scaffolds
Cc1ccccc1NC(=O)c1cnn2c(=O)c(C)c(C)[nH]c12,test_scaffolds
Cc1ccc(-c2csc3c(=O)n(Cc4ccncc4)cnc23)cc1,test_scaffolds
NC(=O)CNC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2)s1,test_scaffolds
Cc1ccc(-n2nc(C(=O)NCC(N)=O)c3c2CCCC3)cc1,test_scaffolds
Cc1cc(C(=O)NCC(N)=O)sc1-c1ccc(F)cc1,test_scaffolds
COc1cccc(C2(C(=O)NCC(N)=O)CCCC2)c1,test_scaffolds
NC(=O)CNC(=O)c1ccc(-c2ccc(OC(F)F)cc2)s1,test_scaffolds
Cc1cc(C(=O)NCC(N)=O)sc1-c1cccc(Cl)c1,test_scaffolds
CC(Cc1ccccc1F)n1c(=O)[nH]c2ccccc2c1=O,test_scaffolds
COc1ccc(OC)c(CCn2c(=O)[nH]c3ccccc3c2=O)c1,test_scaffolds
C=CCSc1nc(N)c(C#N)c(-c2ccc(N(C)C)cc2)c1C#N,test_scaffolds
Cn1c(SCc2ccc3c(c2)OCO3)nc2ccsc2c1=O,test_scaffolds
CCSc1ncc2c(n1)-c1ccccc1N(CC)S2(=O)=O,test_scaffolds
Cc1cc(-n2cc(C(=O)NCc3ccco3)nn2)ccc1F,test_scaffolds
CCc1ccc(-n2cc(C(=O)NCc3ccco3)nn2)cc1,test_scaffolds
NC(=O)NCc1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1,test_scaffolds
NC(=O)NCc1ccc(NC(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)Nc2ccc(CNC(N)=O)cc2)c1,test_scaffolds
NC(=O)NCc1ccc(NC(=O)CCOc2ccccc2)cc1,test_scaffolds
Cc1ccc(F)cc1-n1nnc(C(=O)NCc2ccco2)c1C,test_scaffolds
Cc1c(F)cccc1-n1nnc(C(=O)NCc2ccco2)c1C,test_scaffolds
O=C(NC1CCCCC1)c1cn(Cc2ccc(F)cc2)nn1,test_scaffolds
O=C(NCc1cccnc1)c1cn(Cc2ccc(F)cc2)nn1,test_scaffolds
Cc1c(C(=O)NCC(N)=O)nnn1-c1ccc(-c2ccccc2)cc1,test_scaffolds
CC(C)c1ccc(C2(C(=O)NCC(N)=O)CCCC2)cc1,test_scaffolds
CN(Cc1ccccc1)C(=O)NCCC(=O)N(C)C1(C#N)CCC1,test_scaffolds
CC(COCC(F)(F)F)NC(=O)c1c[nH]c2ncccc12,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)NC(C)COCC(F)(F)F,test_scaffolds
CN(CC(=O)N1CCC(Nc2ccccc2)C1)c1ccc(C#N)cn1,test_scaffolds
CCn1cc(NC(=O)C2CCN(C(=O)CC3C=CCC3)CC2)cn1,test_scaffolds
O=C(NCc1ccccc1)c1n[nH]nc1Nc1ccc(Cl)cc1,test_scaffolds
O=C(NCc1ccco1)c1n[nH]nc1Nc1ccc(Cl)cc1,test_scaffolds
O=C(NC1CCCCC1)c1[nH]nnc1Nc1ccccc1F,test_scaffolds
O=C(NCc1ccccc1)c1n[nH]nc1Nc1ccccc1F,test_scaffolds
COc1ccccc1CNC(=O)c1n[nH]nc1Nc1ccccc1F,test_scaffolds
O=C(NCc1ccccc1F)c1n[nH]nc1Nc1ccccc1F,test_scaffolds
O=C(NCc1ccccc1Cl)c1n[nH]nc1Nc1ccccc1F,test_scaffolds
O=C(NCc1ccco1)c1[nH]nnc1Nc1ccccc1F,test_scaffolds
CC(NC(=O)c1n[nH]nc1Nc1ccccc1F)c1ccccc1,test_scaffolds
Cc1ccccc1CNC(=O)c1n[nH]nc1Nc1ccccc1F,test_scaffolds
O=C(NCc1ccccc1)c1n[nH]nc1Nc1cccc(Cl)c1,test_scaffolds
O=C(NCc1ccccc1F)c1n[nH]nc1Nc1cccc(Cl)c1,test_scaffolds
CCc1ccc(Nc2n[nH]nc2C(=O)N2CCN(C(C)=O)CC2)cc1,test_scaffolds
C=CCN1CCN(C(=O)c2n[nH]nc2Nc2ccc(CC)cc2)CC1,test_scaffolds
CC(C)N1CCN(C(=O)c2n[nH]nc2Nc2ccc(Cl)cc2)CC1,test_scaffolds
CC(=O)N1CCN(C(=O)c2n[nH]nc2Nc2ccc(Cl)cc2)CC1,test_scaffolds
C=CCN1CCN(C(=O)c2n[nH]nc2Nc2ccc(Cl)cc2)CC1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1n[nH]nc1Nc1ccccc1F,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1n[nH]nc1Nc1ccccc1F,test_scaffolds
O=C(c1n[nH]nc1Nc1ccccc1F)N1CCc2ccccc2C1,test_scaffolds
CN1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1,test_scaffolds
CC(C)N1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1,test_scaffolds
CC(=O)N1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1,test_scaffolds
C=CCN1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1,test_scaffolds
CCCCN1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1,test_scaffolds
CC(=O)N1CCN(C(=O)c2n[nH]nc2Nc2ccc(C)c(C)c2)CC1,test_scaffolds
C=CCN1CCN(C(=O)c2n[nH]nc2Nc2ccc(C)c(C)c2)CC1,test_scaffolds
CN1CCN(C(=O)c2n[nH]nc2Nc2cccc(Cl)c2)CC1,test_scaffolds
CC(C)N1CCN(C(=O)c2n[nH]nc2Nc2cccc(Cl)c2)CC1,test_scaffolds
CC(=O)N1CCN(C(=O)c2n[nH]nc2Nc2cccc(Cl)c2)CC1,test_scaffolds
C=CCN1CCN(C(=O)c2n[nH]nc2Nc2cccc(Cl)c2)CC1,test_scaffolds
COc1cccc(-c2cc3c(N4CCCC4)nccn3n2)c1,test_scaffolds
Fc1ccc(-c2cc3c(N4CCCC4)nccn3n2)cc1,test_scaffolds
CC(=O)N1CCN(c2nccn3nc(-c4ccc(F)cc4)cc23)CC1,test_scaffolds
CC(=O)N1CCN(c2nccn3nc(-c4ccc(C)cc4C)cc23)CC1,test_scaffolds
c1csc(-c2cc3c(N4CCOCC4)nccn3n2)c1,test_scaffolds
COc1ccc(-c2cc3c(N4CCCC4)nccn3n2)cc1OC,test_scaffolds
Cc1ccccc1-c1cc2c(N3CCCC3)nccn2n1,test_scaffolds
CC(NC(=O)c1ccon1)c1ccc(-n2ccnc2)cc1,test_scaffolds
O=C(NCc1cccs1)Nc1ccc(-n2cccn2)c(Cl)c1,test_scaffolds
O=C(NCc1ccncc1)Nc1ccc(-n2cccn2)c(Cl)c1,test_scaffolds
CC(NC(=O)Nc1ccc(-n2cccn2)c(Cl)c1)c1ccncc1,test_scaffolds
O=C(Nc1nc(CN2CCOCC2)cs1)c1ccon1,test_scaffolds
CC(C)C(CNC(=O)c1ccon1)Nc1ccccc1,test_scaffolds
O=C(Nc1cc(Br)ccc1Cl)NC1CCC(O)CC1,test_scaffolds
CC(C)Oc1ccc(F)cc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
CC(C)Oc1ccc(F)cc1NC(=O)NC1CCC(O)CC1,test_scaffolds
CC(C)Oc1ccc(F)cc1NC(=O)NCC1CCCO1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1cc(F)ccc1OC(C)C,test_scaffolds
COc1ccc(OC)c(CN(C(=O)Nc2ccccn2)C2CC2)c1,test_scaffolds
Cc1cc(C(=O)N2CCC(Nc3ccccc3)C2)c(C)n1C1CC1,test_scaffolds
COc1ccc(CN(C)C(=O)c2ccn(-c3cccc(F)c3)n2)cc1,test_scaffolds
CCNC(=O)Nc1cccc(NC(=O)c2c(C)nn3cccnc23)c1,test_scaffolds
CCNC(=O)Nc1cccc(NC(=O)c2ccnc3ccccc23)c1,test_scaffolds
Cc1ccc(NC(=O)NCCOc2ccc(Cl)cc2)cc1C(N)=O,test_scaffolds
Cc1ccc(NC(=O)NCCOc2c(C)cccc2C)cc1C(N)=O,test_scaffolds
Cc1ccc(NC(=O)NC2CCC(C)CC2)cc1C(N)=O,test_scaffolds
Cc1ccc(NC(=O)NCCc2ccc(F)cc2)cc1C(N)=O,test_scaffolds
Cc1ccc(NC(=O)NC2CCCCC2C)cc1C(N)=O,test_scaffolds
Cc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1C(N)=O,test_scaffolds
Cc1ccc(NC(=O)NC2CCC(O)CC2)cc1C(N)=O,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccc(C)c(C(N)=O)c2)cc1,test_scaffolds
Cc1ccc(NC(=O)NC2CCCCC2)cc1C(N)=O,test_scaffolds
Cc1ccc(NC(=O)NCCc2ccccc2)cc1C(N)=O,test_scaffolds
Cc1ccc(NC(=O)NCC2CCCO2)cc1C(N)=O,test_scaffolds
CCNC(=O)c1cc(Cl)ccc1NC(=O)CCn1cncn1,test_scaffolds
CCNC(=O)c1cc(Cl)ccc1NC(=O)CCc1ccncc1,test_scaffolds
CN(C)C(=O)C(Cc1ccccc1)NC(=O)Cn1ccccc1=O,test_scaffolds
CC1CCC(NC(=O)Nc2cccc(S(=O)(=O)C(F)F)c2)CC1,test_scaffolds
CC1CCCCC1NC(=O)Nc1cccc(S(=O)(=O)C(F)F)c1,test_scaffolds
O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)NC1CC1,test_scaffolds
O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)NC1CCC(O)CC1,test_scaffolds
O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)N1CCCCCC1,test_scaffolds
O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)NC1CCCCC1,test_scaffolds
O=C(NCC1CCCO1)Nc1cccc(S(=O)(=O)C(F)F)c1,test_scaffolds
COc1ccc(C(C)NC(=O)Cn2cnc3ccccc3c2=O)cc1,test_scaffolds
Cc1ccc(C(C)NC(=O)Cn2cnc3ccccc3c2=O)cc1,test_scaffolds
CCc1ccc(CNC(=O)Cn2cnc3ccccc3c2=O)cc1,test_scaffolds
Cc1ccc(CNC(=O)Cn2cnc3ccccc3c2=O)cc1C,test_scaffolds
COc1cccc(C(C)NC(=O)Cn2cnc3ccccc3c2=O)c1,test_scaffolds
CC(C)c1ccc(CNC(=O)Cn2cnc3ccccc3c2=O)cc1,test_scaffolds
CC(NC(=O)Nc1cccc(S(=O)(=O)C(F)F)c1)C1CCCO1,test_scaffolds
NC(=O)Cn1c(=O)cc(-c2nc(C3CC3)no2)c2ccccc21,test_scaffolds
C=C(C)COc1cccc(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
C=C(C)COc1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
C=C(C)COc1cccc(NC(=O)N(C)Cc2c(C)noc2C)c1,test_scaffolds
C=C(C)COc1cccc(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
CSc1nc2cc(C)n(CC(N)=O)c2c(=O)n1CC(C)C,test_scaffolds
COc1ccc(-c2ccnc(N3CCCC3)n2)cc1,test_scaffolds
COc1cccc(-c2ccnc(N3CCCC3)n2)c1,test_scaffolds
COc1ccccc1-c1ccnc(N2CCCC2)n1,test_scaffolds
CCOc1ccc2nc(C)cc(SCCC(=O)OC)c2c1,test_scaffolds
O=c1c2cn[nH]c2ncn1Cc1ccc(Cl)cc1,test_scaffolds
COC(=O)Nc1cc(NC(=O)NC2CCC(C)CC2)ccc1F,test_scaffolds
Cc1ccc(CN2Cc3ccccc3OCC2=O)cc1,test_scaffolds
O=C1COc2ccccc2CN1Cc1ccc(Cl)cc1,test_scaffolds
O=C1COc2ccccc2CN1Cc1ccc(F)cc1Cl,test_scaffolds
O=C1COc2ccc(Br)cc2CN1Cc1ccccn1,test_scaffolds
COc1cccc2c1OCC(=O)N(Cc1ccccc1)C2,test_scaffolds
CCCOc1ccc(CN2Cc3cccc(OC)c3OCC2=O)cc1,test_scaffolds
COc1cccc2c1OCC(=O)N(Cc1ccc(Cl)cc1)C2,test_scaffolds
CCOc1cccc2c1OCC(=O)N(Cc1ccccc1OC)C2,test_scaffolds
CCOc1cccc2c1OCC(=O)N(Cc1cccc(OC)c1)C2,test_scaffolds
CCOc1cccc2c1OCC(=O)N(Cc1ccc(F)c(Cl)c1)C2,test_scaffolds
COc1ccccc1CN1Cc2ccccc2OC(C)C1=O,test_scaffolds
CCc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1S(N)(=O)=O,test_scaffolds
CC(C(=O)N(C)CC(=O)NCCc1ccccc1Cl)n1cccn1,test_scaffolds
Cc1noc(CCCC(=O)NCCc2ccccc2Cl)n1,test_scaffolds
O=C(Nc1cccc(F)c1F)c1ccc(-n2cncn2)cc1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCCc3ccccc3Cl)cc12,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1cccc(F)c1F,test_scaffolds
O=C(CCC(=O)c1ccc2c(c1)OCCO2)Nc1cccc(F)c1F,test_scaffolds
Nc1c(-c2ccccc2)nsc1C(=O)NC1CC1,test_scaffolds
Nc1c(-c2ccccc2)nsc1C(=O)NCc1ccccc1F,test_scaffolds
Nc1c(-c2ccccc2)nsc1C(=O)NCc1ccccc1,test_scaffolds
Nc1c(-c2ccccc2)nsc1C(=O)NCc1ccc(F)cc1,test_scaffolds
Nc1c(-c2ccccc2)nsc1C(=O)NCc1cccnc1,test_scaffolds
COc1ccc(CNC(=O)c2snc(-c3ccccc3)c2N)cc1,test_scaffolds
Nc1c(-c2ccc(F)cc2)nsc1C(=O)NC1CC1,test_scaffolds
Nc1c(-c2ccc(F)cc2)nsc1C(=O)NCc1ccccc1F,test_scaffolds
Nc1c(-c2ccc(F)cc2)nsc1C(=O)NCc1cccnc1,test_scaffolds
Nc1c(-c2ccc(F)cc2)nsc1C(=O)NCc1ccccc1,test_scaffolds
COc1cccc(-c2nsc(C(=O)NCc3ccccc3)c2N)c1,test_scaffolds
COc1cccc(-c2nsc(C(=O)NCc3cccnc3)c2N)c1,test_scaffolds
COc1cccc(-c2nsc(C(=O)NC3CC3)c2N)c1,test_scaffolds
Nc1c(C(=O)NCC2CC2)nsc1C(=O)NCc1ccccc1F,test_scaffolds
CC(NC(=O)c1snc(C(=O)NCC2CC2)c1N)c1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)c2snc(C(=O)NCC3CC3)c2N)cc1,test_scaffolds
Cc1cnc(C(=O)NCc2ccnc(OCC3CC3)c2)cn1,test_scaffolds
O=C(CCc1cccc2ccccc12)NCCCN1CCOCC1,test_scaffolds
O=C(c1cccc(S(=O)(=O)Nc2ccccc2)c1)N1CCCCC1,test_scaffolds
CC(C)(C)OC(=O)NCCNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CC1=CS(=O)(=O)c2ccc(Br)cc2O1,test_scaffolds
CCN(CC)C(=O)c1cnc2ccc(F)cc2c1Cl,test_scaffolds
CCOc1cc(NC(=O)NCC2CCCO2)ccc1C,test_scaffolds
Cc1nc(Sc2ncc(Br)cn2)oc1C,test_scaffolds
OC(CNc1ncc(Br)cn1)c1ccc(Cl)cc1,test_scaffolds
Cc1cc(C)n(C(=O)CCN2CCN(c3ccc(F)cc3)CC2)n1,test_scaffolds
COc1ncc(C(=O)Nc2cc(Cl)ccc2C)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2cc(F)ccc2C)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2cc(F)ccc2F)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2ccc(C)c(C)c2)cn1,test_scaffolds
COc1ncc(C(=O)Nc2cc(C)cc(C)c2)cn1,test_scaffolds
OC(CNc1ncc(Br)cn1)c1ccccc1F,test_scaffolds
COc1cc(=O)c(C(=O)N2CCCC2)nn1-c1ccc(F)c(F)c1,test_scaffolds
CCC(=O)N1CCCCC1c1nc(-c2ccncc2)no1,test_scaffolds
FC(F)n1ccnc1CN(c1ncc(Br)cn1)C1CC1,test_scaffolds
CC(NC(=O)Nc1cc(F)c(S(C)(=O)=O)c(F)c1)C1CCCO1,test_scaffolds
Cc1ccsc1-c1cccc(NC(=O)NCC(C)(C)C(N)=O)c1,test_scaffolds
Cc1ccsc1-c1cccc(NC(=O)NCCO)c1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1cccc(SC(F)F)c1,test_scaffolds
O=C(Nc1cccc(SC(F)F)c1)NC1CCC(O)CC1,test_scaffolds
O=C(NCC1CCCO1)Nc1cccc(SC(F)F)c1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1cccc(SC(F)F)c1,test_scaffolds
CC(=O)NCC1CCCN(C(=O)c2ccc(OCC3CC3)cc2)C1,test_scaffolds
CC(=O)NCC1CCCN(C(=O)C(C)Oc2ccccc2Cl)C1,test_scaffolds
CC(=O)NCC1CCCN(C(=O)COc2ccc(C(C)C)cc2)C1,test_scaffolds
CC(=O)NCC1CCCN(C(=O)CCC(=O)c2ccc(C)s2)C1,test_scaffolds
CC(=O)NCC1CCCN(C(=O)COc2ccc(C)cc2C)C1,test_scaffolds
CC(=O)NCC1CCCN(C(=O)C(C)Oc2ccc(C)cc2)C1,test_scaffolds
COc1cc(C)ccc1OCC(=O)N1CCCC(CNC(C)=O)C1,test_scaffolds
CC(=O)NCC1CCCN(C(=O)COc2ccc(C)cc2)C1,test_scaffolds
CC(=O)NCC1CCCN(C(=O)COc2ccc(C(C)C)c(C)c2)C1,test_scaffolds
CCOc1ccccc1OCC(=O)N1CCCC(CNC(C)=O)C1,test_scaffolds
CC(=O)NCC1CCCN(C(=O)COc2ccc(C(C)(C)C)cc2)C1,test_scaffolds
CC(=O)NCC1CCCN(C(=O)COc2ccc(C)c(C)c2)C1,test_scaffolds
CC(=O)NCC1CCCN(C(=O)COc2ccccc2C)C1,test_scaffolds
OC(CSc1ncc(Br)cn1)c1ccccc1,test_scaffolds
N#Cc1nc(NCc2cnn(-c3ccc(F)cc3F)c2)ccc1Cl,test_scaffolds
CC(Nc1ncc(Br)cn1)c1cccc(O)c1,test_scaffolds
Cn1cc(CCCNc2ccc(Cl)c(C#N)n2)cn1,test_scaffolds
N#CCOc1ccc(CNc2ncc(Br)cn2)cc1,test_scaffolds
CCOc1cc(CNc2ncc(Br)cn2)ccc1O,test_scaffolds
OC1(CNc2ncc(Br)cn2)CCOCC1,test_scaffolds
OC(c1ccc(Cl)cc1)C1CCN(c2ncnc3[nH]cnc23)CC1,test_scaffolds
Cc1occc1C(=O)NC1CCN(C(=O)NC2CCC(C)CC2)CC1,test_scaffolds
CC(C(N)=O)N1CCN(Cc2cccc(Cl)c2Cl)CC1,test_scaffolds
NC(=O)CN1CCN(Cc2cccc(Cl)c2Cl)CC1,test_scaffolds
N#CCCN1CCN(Cc2cccc(Cl)c2Cl)CC1,test_scaffolds
Cn1cc(S(=O)(=O)NCc2ccnc(OCC3CC3)c2)cn1,test_scaffolds
CN(C)C(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(F)cc1F,test_scaffolds
COc1cccc(NC(=O)NC(Cc2ccccc2)C(=O)N(C)C)c1,test_scaffolds
CC(C)n1nccc1NC(=O)NCc1ccnc(OCC2CC2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCCCn2ccccc2=O)s1,test_scaffolds
O=c1ccccn1CCCCNS(=O)(=O)N1CCCCCC1,test_scaffolds
O=c1ccccn1CCCCNS(=O)(=O)c1cccs1,test_scaffolds
Cc1n[nH]c(C)c1Cc1nncn1-c1cccc(F)c1,test_scaffolds
COC(=O)c1cc2n(n1)CCCN(C(=O)CCc1[nH]nc(C)c1C)C2,test_scaffolds
COc1ccc(-n2ccnc2-c2c[nH]cn2)c(C)c1,test_scaffolds
COc1nccnc1N1CCCC(CO)(Cc2ccccc2F)C1,test_scaffolds
Cc1ccn2c(F)c(C(=O)N3C4CCC3CN(C)C(=O)C4)nc2c1,test_scaffolds
CCOC1COCC1NC(=O)c1cc2ccccc2oc1=O,test_scaffolds
Cc1cc(-c2ccc(C(N)=O)cc2)nc(-c2ccccc2O)n1,test_scaffolds
COc1nc2ccccc2cc1-c1cc(C(C)(C)O)nc(N)c1C#N,test_scaffolds
CCCn1nccc1C(=O)N1C2CCC1CN(C)C(=O)C2,test_scaffolds
Cc1cccc(-c2noc(CN(C)C(=O)c3cc(C4CC4)n[nH]3)n2)c1,test_scaffolds
O=C(Cc1ccccc1)c1ccc(-c2cc[nH]n2)cc1,test_scaffolds
COc1cc2c(cc1CN(C)Cc1snnc1C)CCC2,test_scaffolds
COc1nc(OC)nc(-c2ccc(C(N)=O)cc2)n1,test_scaffolds
CC(C)C(NC(=O)c1ccc2c(c1)OCO2)c1nccn1C,test_scaffolds
Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
COc1cc(-c2cc(C(C)C)nc(N)c2C#N)cc(OC)c1O,test_scaffolds
Cc1n[nH]c(C)c1CN1CCN2CCNC(=O)C2C1,test_scaffolds
CC(=O)NCC1CCCN(S(=O)(=O)N2CCCCCC2)C1,test_scaffolds
CC(=O)NCC1CCCN(S(=O)(=O)c2c(C)noc2C)C1,test_scaffolds
COc1ccc(C)cc1C(C)NC(C)C(=O)NCc1ccccc1,test_scaffolds
CC(NCc1nc2ccccc2n1C)C(=O)NCc1ccccc1,test_scaffolds
Cc1cccc(NC(=O)Cn2nnc(-c3ccsc3)n2)c1C,test_scaffolds
Cc1ccc(NC(=O)Cn2nnc(-c3ccsc3)n2)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)Cn2nnc(-c3ccsc3)n2)c(C)c1,test_scaffolds
COc1cc(NC(=O)Cn2nnc(-c3ccsc3)n2)cc(OC)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Cn2nnc(-c3ccsc3)n2)c1,test_scaffolds
CC(C)(C)c1ccccc1NC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
COC(=O)c1cccc(NC(=O)Cn2nnc(-c3ccsc3)n2)c1,test_scaffolds
O=C(Cn1nnc(-c2ccsc2)n1)NCCc1ccc(Cl)cc1,test_scaffolds
CCn1c(C2CCCN(C(=O)c3cc4sccc4[nH]3)C2)n[nH]c1=O,test_scaffolds
O=C(NCCNc1cccnc1)c1cc2ccccc2oc1=O,test_scaffolds
COCC(=O)N1CCC(c2[nH]ncc2-c2cccc(OC)c2)CC1,test_scaffolds
CC(C)c1noc(C(C)NC(=O)c2nc3ccccc3c(=O)[nH]2)n1,test_scaffolds
Cc1cc(-c2c(C#N)c(N)nc3c2C2CCC(C3)N2C)ccc1F,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc3c2C2CCC(C3)N2C)c(C)c1,test_scaffolds
COC(C(=O)N(C)Cc1nc2ccccc2n1C)c1ccccc1,test_scaffolds
CCC1CN(C(=O)c2ccc3c(c2)OCO3)CCC1(C)O,test_scaffolds
CCN(CC1CCCO1)C(=O)Cc1cc(=O)oc2cc(C)ccc12,test_scaffolds
Cc1c[nH]c(-c2c(-c3ccccc3)ncn2CCCn2ccnc2)n1,test_scaffolds
c1cnc(Oc2ccc(-c3nccn3CCn3ccnc3)cc2)nc1,test_scaffolds
O=C(NCc1csc(-c2cnccn2)n1)c1cccc2c1OCC2,test_scaffolds
CCc1ncc2c(n1)CN(C(=O)CCc1nc3ccccc3s1)C2,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N1CCOC2CCCCC21,test_scaffolds
Cc1nc(CN(C)Cc2cnc(-c3cccc4ccccc34)nc2)no1,test_scaffolds
CCc1csc(CNC(=O)CCc2nc3ccc(F)cc3[nH]2)n1,test_scaffolds
CCn1c(C2CCCN(C(=O)c3ccc(O)cc3)C2)nn(C)c1=O,test_scaffolds
c1ccc(-c2csc(-c3nccn3CCc3ccccn3)n2)cc1,test_scaffolds
COc1cc(CNc2ncccn2)cc(OC)c1O,test_scaffolds
CC(Nc1ncccn1)c1cccc(S(=O)(=O)N(C)C)c1,test_scaffolds
O=C(c1ccc(Oc2ncccn2)cc1)N1CCCC1,test_scaffolds
COC(=O)c1sccc1OCc1cc(C)no1,test_scaffolds
COC(=O)c1sccc1OCc1cc(=O)n(C)c(=O)n1C,test_scaffolds
CCNC(=O)c1cc(Cl)ccc1NCC(=O)NCc1ccco1,test_scaffolds
CCNC(=O)c1cc(Cl)ccc1NCc1nc(-c2ccoc2)no1,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C)c(F)c1)n2C,test_scaffolds
CCN1C(=O)c2cc(Cl)ccc2NC1c1cccnc1,test_scaffolds
CCN1C(=O)c2cc(Cl)ccc2NC1c1cccs1,test_scaffolds
CCN1C(=O)c2cc(Cl)ccc2NC1c1ccsc1,test_scaffolds
O=C(NCC(O)c1ccc2ccccc2c1)Nn1cnc2ccccc21,test_scaffolds
CC(=O)N1CCC(C(=O)NC(CC(C)C)c2ncnn2C)CC1,test_scaffolds
CCn1ncc2c1NC(=O)CC2c1ccc(Sc2ncn[nH]2)o1,test_scaffolds
Cc1nc(CNC(=O)c2onc3ccccc23)nc2c1CCCC2,test_scaffolds
Cc1ccc2c(c1)c(CNC(=O)Cn1nnnc1N)nn2C,test_scaffolds
CC(C)(C)c1ncc2c(n1)CN(c1cnccn1)C2,test_scaffolds
CN(CC(=O)c1ccc(O)cc1)C(=O)C1CCCO1,test_scaffolds
Cc1ccc(CNC(=O)NCC(O)c2ccc3ccccc3c2)s1,test_scaffolds
CC(C)c1noc(C(C)NC(=O)c2cc3ccccc3n2C)n1,test_scaffolds
COc1ccc(OCc2nc(C(=O)N3CCCC(C)(O)C3)co2)cc1,test_scaffolds
CC(C)(C)c1ncc2c(n1)CN(C(=O)c1ccc3cc[nH]c3c1)C2,test_scaffolds
Cc1oc(C(C)C)cc1C(=O)N1CCC(=O)NCC1C,test_scaffolds
CCc1csc(CNC(C)Cn2nc(C)c(Cl)c2C)n1,test_scaffolds
c1cnc2c(-c3nccn3CCCn3ccnc3)cccc2c1,test_scaffolds
CN1CCCC2(CCN(C(=O)c3cccc(-c4ncc[nH]4)c3)C2)C1=O,test_scaffolds
CN1CCCC2(CCN(c3cc(C#N)ccn3)C2)C1=O,test_scaffolds
Cc1ccc(C2(O)CCN(C(=O)c3cn4ccsc4n3)CC2)nc1,test_scaffolds
COC(=O)c1cc2n(n1)CCCN(C(=O)c1cc(C)[nH]c(=O)c1)C2,test_scaffolds
Cn1cc(CNC(=O)NCC(O)c2ccc3ccccc3c2)cn1,test_scaffolds
CC(C)NC(=O)c1cccc(CNC(=O)N(C)Cc2ccccc2)c1,test_scaffolds
N#Cc1ccc(N2CCC(NC(=O)N3CCCCCC3)CC2)nc1,test_scaffolds
CCOC(=O)C(c1ccccc1)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
CCOC(=O)C(c1ccccc1)N1CCN(C(C)=O)CC1,test_scaffolds
Cc1nc(C(F)(F)F)nc(-c2ccc3c(c2)OCCO3)c1C,test_scaffolds
Cc1ccc(C2(O)CCN(C(=O)c3cccnc3C)CC2)nc1,test_scaffolds
CN(Cc1ncc[nH]1)C(=O)c1cc(-n2cccc2)ccc1O,test_scaffolds
CC(C)c1n[nH]c2c1CN(C(=O)c1cnn3ccn(C)c13)CC2,test_scaffolds
CCC(O)C(=O)N1CCC(c2[nH]ncc2-c2cccc(OC)c2)CC1,test_scaffolds
Cc1ccc(C2(O)CCN(C(=O)c3ncoc3C(C)C)CC2)nc1,test_scaffolds
O=C(CNCc1nnc2n1CCC2)N=c1[nH]c2ccccc2[nH]1,test_scaffolds
COc1ccc2[nH]c(CNC(=O)C3CC(=O)N(CC(C)C)C3)cc2c1,test_scaffolds
N#Cc1c(-c2cccn2-c2cccnc2)cc(C2CC2)nc1N,test_scaffolds
N#Cc1ccccc1C(=O)NCCN1CCN(c2ncccn2)CC1,test_scaffolds
NC(=O)c1cncc(N2CCCC(CO)(Cc3ccc(F)cc3)C2)n1,test_scaffolds
COc1ccc(-c2cc(-c3c(C)noc3C)c(C#N)c(N)n2)c(F)c1,test_scaffolds
c1ccc(-c2n[nH]c(Cc3nc(C4CC4)n[nH]3)n2)cc1,test_scaffolds
Cc1ccc(C)c(OCCCCC(=O)NC2CCC(O)CC2)c1,test_scaffolds
Cc1ccc(Cn2nccc2NC(=O)c2cnc(C(C)(C)C)s2)o1,test_scaffolds
COC(=O)CN1CCN(Cc2cccc(Cl)c2Cl)CC1,test_scaffolds
CC(C(=O)N(C)C)N1CCN(Cc2cccc(Cl)c2Cl)CC1,test_scaffolds
CC(NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)N1CCOCC1,test_scaffolds
CC(NC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)N1CCOCC1,test_scaffolds
CCCCc1ccc(NC(=O)NC(C)C(=O)N2CCOCC2)cc1,test_scaffolds
CN(C)C(=O)C(Cc1ccccc1)NC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1ccc(F)cc1NC(=O)NC(Cc1ccccc1)C(=O)N(C)C,test_scaffolds
CN(CCN1CCOCC1)C(=O)Nc1ccccc1-c1ccccc1,test_scaffolds
Cc1nc(CS(=O)(=O)c2cc3c(cc2Cl)OCCO3)cs1,test_scaffolds
CCC1CN(C(=O)c2cc(=O)c3ccccc3o2)CCC1(C)O,test_scaffolds
CCC(c1cccnc1)N(C)Cc1cnc(-c2ccco2)nc1,test_scaffolds
Cc1cc(C)n(NC(=O)Cc2ccc3c(c2)OCO3)c(=O)c1,test_scaffolds
Cc1ccc(Oc2ncccc2CNC(=O)C(C)c2ccccc2)cn1,test_scaffolds
CC(C)c1nnsc1CNC(=O)c1cc2sccc2[nH]1,test_scaffolds
Cc1ccc(N2CCCn3nc(C(=O)N4CCOCC4)cc3C2)nn1,test_scaffolds
NC(=O)c1csc(-c2ccc(-c3ccn[nH]3)cc2)n1,test_scaffolds
CCCc1cc(C(=O)N2Cc3cnc(C(C)(C)C)nc3C2)ccn1,test_scaffolds
CCN1CCOC(CCNC(=O)c2nc3ccccc3[nH]c2=O)C1,test_scaffolds
Clc1ccccc1-n1cnnc1Cc1cccnc1,test_scaffolds
COc1ccc(-n2c(Cc3c(C)n[nH]c3C)n[nH]c2=O)c(C)c1,test_scaffolds
Cc1cnn(-c2cc(N3Cc4cnn(CCO)c4C3)ncn2)c1,test_scaffolds
Cc1c(C#N)c2ccccc2n1Cc1nc(Cc2ccccc2)n[nH]1,test_scaffolds
O=C(NCc1cccc(-n2cccn2)c1)c1cc2ncccn2n1,test_scaffolds
Cc1cncc(C(=O)N2CCC3(CCNC(=O)CC3)CC2)c1,test_scaffolds
Cc1ccnn1CCC(=O)N1CCC(c2ccccc2Cl)C1,test_scaffolds
CCCC(=O)Nc1cccc(NC(=O)c2cnns2)c1C,test_scaffolds
CCN(C(=O)Nc1nc(-c2cccnc2)cs1)C(C)C(C)C,test_scaffolds
CCNC(=O)CNC(=O)Cc1cccc2cccnc12,test_scaffolds
O=C(NCc1nnc2n1CCCCC2)c1occc1-c1ccccc1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)NCC(N)=O)cc2c1,test_scaffolds
NC(=O)CNC(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,test_scaffolds
Cc1ccc(C)n1-c1sccc1C(=O)NCC(N)=O,test_scaffolds
Cc1ccc(C)n1-c1sccc1C(=O)N(C)CCC#N,test_scaffolds
Cc1nn(C)c2sc(C(=O)N(C)CCC#N)cc12,test_scaffolds
O=C(CCNS(=O)(=O)c1ccccc1)N1CCCC(O)C1,test_scaffolds
COCCOCC(=O)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
Cc1oc(-c2ccccc2)nc1C(=O)NC1CC1c1ccccc1,test_scaffolds
Cc1cnc2c(Cl)c(C(=O)N3CCC(O)(CO)CC3)nn2c1,test_scaffolds
Cc1ccc(C2(O)CCN(C(=O)CC3CC4C=CC3C4)CC2)nc1,test_scaffolds
NC(=O)c1cnc2n1CCN(C(=O)c1nc3c(s1)CCCC3)C2,test_scaffolds
Cn1cc(CN(Cc2cc(=O)n3c4c(cccc24)CCC3)C2CC2)cn1,test_scaffolds
CCn1cnnc1CN(C)CC1=Cc2cccc(OC)c2OC1,test_scaffolds
CC(C)c1cc(C(=O)NCc2n[nH]c(=O)c3ccccc23)n(C)n1,test_scaffolds
Cc1cc(N(C)Cc2nc3ccccc3[nH]2)nc(N2CCOCC2)n1,test_scaffolds
FC(F)(F)c1ccccc1-n1nc(C2CC2)nc1-c1ncn[nH]1,test_scaffolds
CC1CCC2C(CCCN2C(=O)C2CC(=O)N(C(C)C)C2)C1,test_scaffolds
CCOC1CCCN(C(=O)CCC(=O)c2cccs2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1nnc(C(F)F)s1,test_scaffolds
CCc1cccc(CC)c1NC(=O)NC(C)C(=O)N1CCOCC1,test_scaffolds
CC(C)Cc1nnc(NC(=O)N(C)CCN2CCOCC2)s1,test_scaffolds
Cc1nc2ccc(NC(=O)NC(C)C(=O)N3CCOCC3)cc2s1,test_scaffolds
CCc1ccccc1NC(=O)NC(Cc1ccccc1)C(=O)N(C)C,test_scaffolds
CCCCCc1ccc(NC(=O)NC(C)C(=O)N2CCOCC2)cc1,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)NCC(F)(F)F)CC1,test_scaffolds
CC(C)CCC(=O)N1CCN(C(=O)Nc2ccccn2)CC1,test_scaffolds
COc1ccc(NC(=O)N(Cc2ccncc2)Cc2cccnc2)cn1,test_scaffolds
COc1ncccc1NC(=O)N(Cc1ccncc1)Cc1cccnc1,test_scaffolds
CC(NC(=O)c1ccccc1)C1=CCCN(CCn2cccn2)C1,test_scaffolds
CCCNc1ncc(CN2CCN(C)C(=O)C2C)cn1,test_scaffolds
Cc1cc(C)n(NC(=O)c2ccc(C3CCCO3)s2)c(=O)c1,test_scaffolds
CC(C)OCC(=O)N1CCC(c2[nH]ncc2-c2ccccc2)CC1,test_scaffolds
CC(=O)Nc1cccc(-c2cnn3cccnc23)c1,test_scaffolds
Cc1cccnc1CCNC(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
Cc1ccc(C)c(OC2CCN(C(=O)Nc3ccccn3)CC2)c1,test_scaffolds
COc1ccccc1-n1cnnc1Cc1cccnc1,test_scaffolds
O=C(Nc1ccccn1)Nc1ccccc1OCC1CCCCO1,test_scaffolds
O=C(NCCNc1ccc2ccccc2n1)Nc1nccs1,test_scaffolds
CC(C)(CO)N(Cc1ccccn1)C(=O)c1cc2ccccc2s1,test_scaffolds
COC(=O)c1cc(-c2ccc(OC)c3nc(C)ccc23)ccn1,test_scaffolds
COc1ccc(-c2cc(C(=O)N(C)C(C)c3nccs3)n[nH]2)cc1,test_scaffolds
C=CCC1CC=CC(C)N1C(=O)CCn1c(C)cc(C)nc1=O,test_scaffolds
N#CCCN(C(=O)Nc1nnc(C2CCCCC2)s1)C1CC1,test_scaffolds
COc1ncccc1NC(=O)N1CCn2cccc2C1c1ccccc1,test_scaffolds
Cc1cc(NC(=O)Nc2ccccn2)ccc1Oc1cccnc1,test_scaffolds
Cc1cccc(N2CC(NC(=O)c3ccc(O)c(C)c3)CC2=O)c1,test_scaffolds
CCCc1nc(CN(C)C(=O)c2csc3c2CCCC3)no1,test_scaffolds
O=C(Nc1nccs1)N1CCC(Nc2ccc(F)cc2)CC1,test_scaffolds
CCCOc1cc(C)ccc1NC(=O)NC(C)C(=O)N1CCOCC1,test_scaffolds
Cc1noc(C)c1CNC(=O)Nc1cccc(Cl)c1N(C)C,test_scaffolds
CN(CCN1CCOCC1)C(=O)Nc1nnc(C(C)(C)C)s1,test_scaffolds
CCC(C)Oc1cccc(NC(=O)NC(C)C(=O)N2CCOCC2)c1,test_scaffolds
CN(CCN1CCOCC1)C(=O)Nc1ccc(Cn2cccn2)cc1,test_scaffolds
CN(CCN1CCOCC1)C(=O)Nc1cnc(C(C)(C)C)nc1,test_scaffolds
CC(NC(=O)Nc1cccc(F)c1F)C(=O)N1CCOCC1,test_scaffolds
Cn1ccc(NC(=O)NCCCNc2ccccc2)n1,test_scaffolds
COC(=O)c1cc(OC)ccc1NC(=O)c1ccnc2ccccc12,test_scaffolds
O=C(NCc1ccccc1)NC1CC1c1ccccc1,test_scaffolds
COc1ccccc1CNC(=O)NC1CC1c1ccccc1,test_scaffolds
O=C(Nc1cccnc1-n1cccn1)NC1CC1c1ccccc1,test_scaffolds
CC(C)COC(=O)Nc1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
O=C(NCc1ccc(Oc2cccnc2)c(F)c1)Nc1cccnc1,test_scaffolds
CC1CN(C(=O)Nc2ccncc2)CC(c2ccccc2)O1,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1Cc1ccc(-n2ccnc2)c(F)c1,test_scaffolds
Cc1cccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)c1C,test_scaffolds
Cc1ccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)cc1C,test_scaffolds
Cc1ccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)c(Cl)c1,test_scaffolds
CC(C)c1ccccc1NC(=O)NC1CCCN(S(C)(=O)=O)C1,test_scaffolds
CC(C)c1ccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)cc1,test_scaffolds
CS(=O)(=O)N1CCCC(NC(=O)Nc2ccc(F)c(F)c2)C1,test_scaffolds
CS(=O)(=O)N1CCCC(NC(=O)Nc2ccc(F)c(Cl)c2)C1,test_scaffolds
Cc1cc(C)cc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
CS(=O)(=O)N1CCCC(NC(=O)Nc2ccc(Cl)cc2F)C1,test_scaffolds
Cc1ccc(F)cc1NC(=O)NC1CCCN(S(C)(=O)=O)C1,test_scaffolds
CCc1ccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)NC1CCCN(S(C)(=O)=O)C1,test_scaffolds
Cc1ccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)cc1F,test_scaffolds
Cc1ccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)c(F)c1,test_scaffolds
CCOc1ccccc1NC(=O)NC1CCCN(S(C)(=O)=O)C1,test_scaffolds
CCc1cccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
Cc1ccc(F)c(NC(=O)NC2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)NC1CCCN(S(C)(=O)=O)C1,test_scaffolds
CCc1ccccc1NC(=O)NC1CCCN(S(C)(=O)=O)C1,test_scaffolds
COCCn1cnnc1CNC(=O)c1cc2ccccc2n1C,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc3c2C2CCC(C3)N2C)cc1C,test_scaffolds
Cc1cc(F)ccc1NC(=O)NC1CCCN(S(C)(=O)=O)C1,test_scaffolds
COc1ccc2nc(CNC(=O)C3COc4ccccc4O3)[nH]c2c1,test_scaffolds
CS(=O)(=O)N1CCCC(NC(=O)Nc2cccc(Cl)c2F)C1,test_scaffolds
Cc1ccc(N2CCC(c3[nH]ncc3Cc3ccccc3)CC2)nn1,test_scaffolds
Cc1cc(CC(C)NC(=O)c2ccc(-c3ccco3)cc2)[nH]n1,test_scaffolds
CS(=O)(=O)N1CCCC(NC(=O)Nc2cc(Cl)ccc2F)C1,test_scaffolds
CC(C)c1cccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
Cc1oc(-c2ccco2)nc1COc1cccc2ccc(C(N)=O)nc12,test_scaffolds
CN(CCCn1ccc2[nH]c(=O)c(C#N)cc2c1=O)c1ccccc1,test_scaffolds
Cc1ccc2[nH]c(=O)c(CN(C)Cc3nc4ccccc4[nH]3)cc2c1,test_scaffolds
CCc1ocnc1C(=O)N1Cc2cnn(Cc3ccc(F)cc3)c2C1,test_scaffolds
CCc1ncc2c(n1)CN(C(=O)C1Cc3ccccc3CN1CC)C2,test_scaffolds
COc1ccc(O)cc1-c1cc(C(C)C)nc(N)c1C#N,test_scaffolds
COC(=O)C1CC(NC(=O)c2nc3ccccc3[nH]c2=O)CN1C,test_scaffolds
CS(=O)(=O)N1CCCC(NC(=O)Nc2cc(F)cc(F)c2)C1,test_scaffolds
CC(C)C(O)C(=O)N1CCC(c2[nH]ncc2-c2cccc(F)c2)CC1,test_scaffolds
CCOC1CCCN(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)C1,test_scaffolds
CC(C)Cc1ncc2c(n1)CN(c1cncc(C(N)=O)n1)C2,test_scaffolds
O=C(c1ccc(C2CCCO2)s1)N1Cc2cnn(CCO)c2C1,test_scaffolds
C#Cc1cccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
COc1ccc2nc(CNC(=O)Cc3nc(C)sc3C)[nH]c2c1,test_scaffolds
CN(C)c1ccccc1NC(=O)NC1CCCN(S(C)(=O)=O)C1,test_scaffolds
COc1cc(F)ccc1NC(=O)NC1CCCN(S(C)(=O)=O)C1,test_scaffolds
CCOC1CCCN(C(=O)Nc2ccc(-n3nccn3)cc2)C1,test_scaffolds
COc1ccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)cc1F,test_scaffolds
CS(=O)(=O)N1CCCC(NC(=O)Nc2ccc(Cl)c(F)c2)C1,test_scaffolds
Cc1ccc(C(C)NC(=O)NCc2ccccc2-n2cccn2)o1,test_scaffolds
CC(C)(C)OC(=O)NCC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1ccccc1-c1csc(NC(=O)CNC(=O)OC(C)(C)C)n1,test_scaffolds
CC(NC(=O)Nc1ccc(F)c(C#N)c1)C(=O)N1CCOCC1,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)NCCCNc3ccccc3)ccc21,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCCc2cccc(C)c2)c(Cl)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)c(Cl)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Nc2cnn(C)c2)c(Cl)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NC2CCC(O)CC2)c(Cl)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)N(C)CC2CCCO2)c(Cl)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NC2CCC(C)CC2)c(Cl)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCC2CC=CCC2)c(Cl)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)N(CCO)C2CC2)c(Cl)c1,test_scaffolds
CC(NC(=O)Nc1cc(F)c(F)cc1F)C(=O)N1CCOCC1,test_scaffolds
CN(C)C(=O)C(Cc1ccccc1)NC(=O)NC1CC1,test_scaffolds
COCCNC(=O)N1CCN(Cc2cccc(Cl)c2Cl)CC1,test_scaffolds
O=C(NC1CC1)N1CCN(Cc2cccc(Cl)c2Cl)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2cccc(Cl)c2Cl)CC1,test_scaffolds
Cc1cc(CNC(=O)Nc2ccccc2-c2nnc(C)o2)no1,test_scaffolds
CCOc1cccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
COc1ccc(NC(=O)NC2CCCN(S(C)(=O)=O)C2)cc1C,test_scaffolds
CCOc1ccc(C(F)(F)F)cc1NC(=O)NCC1CCCO1,test_scaffolds
CCOc1ccc(C(F)(F)F)cc1NC(=O)NC1CCC(O)CC1,test_scaffolds
CCCC(=O)Nc1cccc(NC(=O)NC2CCC(O)CC2)c1C,test_scaffolds
CCCC(=O)Nc1cccc(NC(=O)N(CCO)C2CC2)c1C,test_scaffolds
Cc1ccc(-c2ccc(C(=O)N3CCOCC3)o2)c(-n2cccn2)c1,test_scaffolds
COc1ccc(OCc2nc(C(=O)N3CC=CC3C(C)C)co2)cc1,test_scaffolds
COCC(NC(=O)c1c(O)cccc1O)c1ccnn1C,test_scaffolds
O=C(NC1CC1)c1cn(C2CCN(C(=O)Cn3cccn3)CC2)nn1,test_scaffolds
O=C(Nc1nnc(C(F)F)s1)NC1CCc2cc(Cl)ccc21,test_scaffolds
CN1CC(NC(=O)CC2CCCC2)CC1C(=O)NCc1ccccn1,test_scaffolds
Cc1ccccc1-c1noc(CNCCc2c(C)n[nH]c2C)n1,test_scaffolds
COCCOC(=O)Nc1cccc(NC(=O)NC2CCCCC2)c1,test_scaffolds
Nc1nc(-c2ccc(-c3ccccc3)c(F)c2)c2nc[nH]c2n1,test_scaffolds
COc1ccc(-c2cc(C3CC3)c(C#N)c(N)n2)cc1F,test_scaffolds
C=CCc1cc(CN2CCN3CCN(C)C(=O)C3C2)cc(OC)c1O,test_scaffolds
COc1nccc(-c2ccc(S(C)(=O)=O)cc2)c1C#N,test_scaffolds
Clc1ccc(-n2cnnc2Cc2cccnc2)cc1,test_scaffolds
CC(=O)Nc1ccc(-c2nccn2CCCn2nc(C)cc2C)cc1,test_scaffolds
CCC(CO)N(Cc1ccsc1)Cc1cnc2ccccc2n1,test_scaffolds
CCS(=O)(=O)c1ccc(-c2ccc(C(N)=O)cc2)s1,test_scaffolds
CCc1c(C)sc2ncnc(N3Cc4cnn(CCO)c4C3)c12,test_scaffolds
C=Cc1cccc(-c2cc(C(C)(C)O)nc(N)c2C#N)c1,test_scaffolds
CCc1ncc(C(=O)NCc2cccc3[nH]ccc23)cn1,test_scaffolds
CN(CCC(=O)N1CCn2c(C(N)=O)cnc2C1)S(C)(=O)=O,test_scaffolds
CC1CN(C(=O)NCCCOCC2CC2)CC(c2ccccc2)O1,test_scaffolds
CC1CN(C(=O)NCC(=O)N2CCCC2)CC(c2ccccc2)O1,test_scaffolds
Cc1nc(NCCNC(=O)C(C)C)cc(N2CCOCC2)n1,test_scaffolds
CC(C)(C)C(=O)N1CCN(c2cc(-n3ccnc3)ncn2)CC1,test_scaffolds
CCCCC(=O)N1CCN(c2cc(-n3ccnc3C)ncn2)CC1,test_scaffolds
CCOC1CCCN(C(=O)NC2CCCc3c2cnn3C)C1,test_scaffolds
CCS(=O)(=O)N1CCCC(C(=O)Nc2ccc3ccccc3c2)C1,test_scaffolds
O=C(c1ccccc1-c1ncc[nH]1)N1CCCCC1CCn1cccn1,test_scaffolds
CCc1cc(N2CCc3[nH]ncc3C2)nc(N2CCOCC2)n1,test_scaffolds
OCCCc1nc2ccccc2n1-c1ccc2[nH]ccc2c1,test_scaffolds
CCc1csc(CNC(=O)c2ccc(N3CCC(CO)C3)nc2)n1,test_scaffolds
CCCNc1sc(C(=O)Nc2cc(C)on2)c(N)c1C#N,test_scaffolds
CCCN1CC(NC(=O)c2nnc3n2CCCC3)CC1=O,test_scaffolds
Cc1ccc(F)cc1CC(=O)NCc1nc2c(C)cccc2[nH]1,test_scaffolds
CCCCC(=O)N1CCN(c2cc(-n3ccnc3)ncn2)CC1,test_scaffolds
O=C(C1COc2ccccc2O1)N1Cc2cnn(CCO)c2C1,test_scaffolds
CC1=C(Cc2cn(CCn3cccn3)nn2)C(C)(C)CCC1,test_scaffolds
COc1cc(C(=O)N2Cc3cnc(CC(C)C)nc3C2)ccn1,test_scaffolds
COc1ccc2nc(CNC(=O)c3ncc[nH]3)[nH]c2c1,test_scaffolds
COC(=O)c1nn(Cc2nc(-c3ccco3)oc2C)c2c1CCC2,test_scaffolds
Cc1n[nH]c(C)c1Cc1nc(C(C)C)nn1-c1ccccn1,test_scaffolds
CCCNc1nc(N)c(C(=O)c2ccc(C)cc2)s1,test_scaffolds
Cc1nc(N2CCN(C(=O)C(C)(C)C)CC2)cc(-n2ccnc2)n1,test_scaffolds
CC(c1cccc(O)c1)N(C)C(=O)NCCc1cn2ccccc2n1,test_scaffolds
Cc1nc(N2CCN(C(=O)C(C)C)CC2)cc(-n2ccnc2)n1,test_scaffolds
CC1CCN(c2nc3nccc(-c4ccsc4)c3c(=O)[nH]2)CC1,test_scaffolds
CC1CCCCN1C(=O)NC1CC1c1ccccc1,test_scaffolds
CC1CCN(C(=O)NC2CC2c2ccccc2)CC1,test_scaffolds
CC1CCCN(C(=O)NC2CC2c2ccccc2)C1,test_scaffolds
CCOC(=O)C1CCN(C(=O)NC2CC2c2ccccc2)CC1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)N(C)C(C)c2cccc(O)c2)c1,test_scaffolds
CC(c1cccc(O)c1)N(C)C(=O)NCc1ccc(C#N)cc1,test_scaffolds
COCc1ccc(CNC(=O)N(C)C(C)c2cccc(O)c2)cc1,test_scaffolds
COCc1ccccc1CNC(=O)N(C)C(C)c1cccc(O)c1,test_scaffolds
COCc1cccc(CNC(=O)N(C)C(C)c2cccc(O)c2)c1,test_scaffolds
NC(=O)c1cccc(CNC(=O)N2CCC(Nc3ccccc3)C2)c1,test_scaffolds
NC(=O)C1CCN(c2nc3nccc(-c4ccccc4)c3c(=O)[nH]2)CC1,test_scaffolds
COc1ccc(F)cc1S(=O)(=O)NC1CC2CCC1C2,test_scaffolds
CC(C)COC1CCN(C(=O)NC2CC2c2ccccc2)CC1,test_scaffolds
CCCC(=O)NCCNc1cc(N2CCOCC2)nc(C)n1,test_scaffolds
O=C(NCCCCn1ccccc1=O)c1cc2cc(Cl)ccc2o1,test_scaffolds
COc1cccc(CNC(=O)N(C)C(C)c2cccc(O)c2)c1OC,test_scaffolds
Cc1nc(NCCNC(=O)C(C)(C)C)cc(N2CCOCC2)n1,test_scaffolds
CC(C)C(=O)N1CCN(c2cc(-n3ccnc3)ncn2)CC1,test_scaffolds
Cc1nccn1-c1cc(N2CCN(C(=O)C(C)(C)C)CC2)ncn1,test_scaffolds
Cc1snnc1-c1nn2c(-c3ccco3)nnc2s1,test_scaffolds
COCc1nn2c(C)c(C(C)=O)cnc2c1-c1cccc(Cl)c1,test_scaffolds
COc1ccc(CNC(=O)c2cc3c([nH]c2=O)CC(C)CC3=O)cc1,test_scaffolds
COCc1nnc(NC(=O)CCc2nc3ccccc3s2)s1,test_scaffolds
c1coc(-c2nc3nccc(-c4ccc5c(c4)OCO5)n3n2)c1,test_scaffolds
CC(c1cccc(O)c1)N(C)C(=O)NCCNC(=O)CC1CCCC1,test_scaffolds
Cc1ccccc1-c1cc(O)c2c(c1)CN(Cc1ncccn1)CCO2,test_scaffolds
CC(c1ccccc1)c1nccn1-c1cccc(CO)c1,test_scaffolds
O=C1CCCN1Cc1ccccc1Cn1cc(C2CC=CCC2)nn1,test_scaffolds
Cc1ccc2nc(CN(C)C(=O)C3CC(=O)c4ccccc43)[nH]c2c1,test_scaffolds
Cc1cc2c(cc1O)NC(=O)CC2c1ccc(-c2cc[nH]n2)o1,test_scaffolds
CC(C)Cc1ncc2c(n1)CN(C(=O)c1nn(C)c3c1CCCC3)C2,test_scaffolds
COc1cc(C(=O)NCCS(=O)(=O)N(C)C)c2ccccc2n1,test_scaffolds
CCc1ccc(-c2cc(C(=O)N3CCNC(=O)C3CCO)[nH]n2)cc1,test_scaffolds
CCCc1cc(CN(C)C(=O)c2cccs2)n[nH]1,test_scaffolds
COc1cncc(-c2cccc(CN3CCOCC3)c2)c1,test_scaffolds
COCC1(C(=O)NCCc2nc3sc(C)c(C)c3c(=O)[nH]2)CCC1,test_scaffolds
CN(Cc1nnc(-c2ccccc2)o1)C(=O)c1onc2ccccc12,test_scaffolds
O=C1CC(COCc2ccccc2)c2c(-c3ccccn3)n[nH]c2N1,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccccn2)cc1F,test_scaffolds
CC(O)C(=O)N1CCC(c2[nH]ncc2-c2ccccc2)CC1,test_scaffolds
Cc1ccc(-c2cn[nH]c2C2CCCN(c3ccc(C)nn3)C2)cc1,test_scaffolds
Cc1nc2cc(C(=O)NC3CC4C(=O)N(C)CC(=O)N4C3)ccc2[nH]1,test_scaffolds
CCc1ncc2c(n1)CN(C(=O)c1ccc(-n3cccc3)c(C)c1)C2,test_scaffolds
O=C(NCCO)NCC1(c2cccc(C(F)(F)F)c2)CCCC1,test_scaffolds
CC1CCC(N(C)C(=O)NCc2ccc(-n3ccnc3)c(F)c2)CC1,test_scaffolds
CC(C)CC(C)N(C)C(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
CCc1cn[nH]c1C1CCCN(C(=O)Cn2cc(C)c(=O)[nH]c2=O)C1,test_scaffolds
CN(Cc1ccc(C#CCO)s1)C1Cc2ccccc2C1,test_scaffolds
CC(C)c1nc(CNC(=O)c2ccc(N3CCCOCC3)nc2)no1,test_scaffolds
COc1ccc(-c2c[nH]nc2C#N)c2ccc(C)nc12,test_scaffolds
Cc1nc(C(C)NC(=O)CSc2ncnc3sc(C)cc23)n[nH]1,test_scaffolds
O=C(Cn1c(-c2cccs2)noc1=O)c1ccc(F)cc1,test_scaffolds
CN1CC(=O)N2CC(NC(=O)C(C)(C)n3cccc3)CC2C1=O,test_scaffolds
COc1cc(-c2cc(C(C)C)nc(N)c2C#N)ccc1OCC(N)=O,test_scaffolds
CS(=O)(=O)NCCCSc1ccc2ccccc2n1,test_scaffolds
CS(=O)(=O)NCCCSc1nc(-c2ccccc2)cs1,test_scaffolds
CCN(CC)C(=O)CSc1nnc(SC2CCCCC2)n1N,test_scaffolds
CS(=O)(=O)NCCCSc1nnnn1C1CCCC1,test_scaffolds
CN1CCOC(CCNC(=O)Cc2ccc3c(c2)NC(=O)CO3)C1,test_scaffolds
COc1ccc2c(-c3cc(C(C)(C)O)nc(N)c3C#N)n[nH]c2c1,test_scaffolds
CCc1csc(CNC(=O)c2cc(=O)[nH]c(=O)[nH]2)n1,test_scaffolds
CC(=O)c1cccc(-n2cnnc2Cc2c(C)n[nH]c2C)c1,test_scaffolds
Cc1cccn2c(CNC(=O)c3ccc(-c4nc[nH]n4)cc3)cnc12,test_scaffolds
Cc1cc(CC(C)NC(=O)Cc2csc(C)n2)[nH]n1,test_scaffolds
COCCN1CCCC(O)(CNCc2nc3ccccc3s2)C1=O,test_scaffolds
COc1nccc(-c2cccc(NC(C)=O)c2)c1C#N,test_scaffolds
O=C(NC(CO)CO)c1cc(CN2CCOCC2)on1,test_scaffolds
O=C(NCc1cccnc1Oc1ccccc1F)c1ccc(CO)o1,test_scaffolds
COc1cccc(C(=O)N2Cc3cnc(-c4ccccc4)nc3C2)c1C,test_scaffolds
Cc1cc(CC(=O)NCc2ccc(-n3cncn3)cc2)on1,test_scaffolds
Cc1cc(C)n(C)c(=O)c1C(=O)Nc1cnc2n1CCCC2,test_scaffolds
O=C1c2cccnc2CN1c1ccc2[nH]ncc2c1,test_scaffolds
CSc1cccc(CN(C(=O)c2cccn2C)C(C)C)c1,test_scaffolds
Cc1cnc(C)c(N2CCCC(CO)(Cc3cccc(Cl)c3)C2)n1,test_scaffolds
Cc1nnsc1CN(C)C(=O)C1CC(=O)N(c2cccc(O)c2)C1,test_scaffolds
CCc1ncc2c(n1)CN(C(=O)Cn1c(C)c(C#N)c3ccccc31)C2,test_scaffolds
COCc1cc(CNC(=O)c2cc3sccc3[nH]2)n[nH]1,test_scaffolds
CC(C)c1nc(CC(=O)N(CC(F)(F)F)c2ccccn2)cs1,test_scaffolds
O=C(CC1C=CCC1)N(CC(F)(F)F)c1ccccn1,test_scaffolds
O=C(c1cccc(-n2cnnn2)c1)N(CC(F)(F)F)c1ccccn1,test_scaffolds
Cc1nc(CC(=O)N(CC(F)(F)F)c2ccccn2)cs1,test_scaffolds
CCN(C(=O)C1CC2CCC1C2)c1ccc(OC)nc1,test_scaffolds
CN(C(=O)C1CCCCC1)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)C(C(C)C)N2CC(C)OC(C)C2)cc1,test_scaffolds
O=C(c1cnc(-c2ccccc2)nc1)N1CCc2sccc2C1,test_scaffolds
CCN(C(=O)c1cn(CC(=O)N(C)C)nn1)C1CCCCC1,test_scaffolds
Cc1nccnc1N1CCC(C)(O)C(Cc2ccccc2)C1,test_scaffolds
C=CCCC(CN1CCOCC1)Oc1ncc(Cl)cn1,test_scaffolds
Cc1ccc(-n2c(Cc3c(C)n[nH]c3C)n[nH]c2=O)cc1C,test_scaffolds
NC(=O)c1cc2c(cc1-c1cccc(C(F)(F)F)c1)OCO2,test_scaffolds
Fc1ccc(C2(c3noc(-c4ccc[nH]4)n3)CCOC2)cc1,test_scaffolds
Cc1cc(F)ccc1-c1c(C#N)c(N)nc2c1C1CCC(C2)N1C,test_scaffolds
O=C(c1cc(=O)[nH]c2ccc(F)cc12)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
COc1cc(O)ccc1-c1c(C#N)c(N)nc2c1CCCC2,test_scaffolds
CC(C)(C)c1ncc2c(n1)CN(c1nccc3occc13)C2,test_scaffolds
COc1ccccc1-n1nc(CC(C)C)nc1CCc1n[nH]c(N)n1,test_scaffolds
CN(Cc1ccsc1)C(=O)c1ccc(C#CC(C)(C)O)o1,test_scaffolds
COc1nc(C)c(C(=O)Nc2cnc3n2CCCC3)s1,test_scaffolds
CC(C)c1cc(-c2ccc(C(N)=O)cc2)c(C#N)c(N)n1,test_scaffolds
Cc1cccc2c1c(-c1ccc(C(N)=O)cc1)nn2C,test_scaffolds
Cc1cnccc1CN(C)C(=O)c1ccnc(N)c1,test_scaffolds
O=C1NCCN(C(=O)CCC2CCCC2)C1CCO,test_scaffolds
Cc1cccc2[nH]c(-c3ccc(-n4ccnc4)cc3)nc12,test_scaffolds
CCc1nccc(CN2CCCC(c3nn(C)c(=O)n3CC)C2)n1,test_scaffolds
O=C(Nc1cnc2n1CCCC2)c1ccc2ncsc2c1,test_scaffolds
Cn1c(C(=O)Nc2cnc3n2CCCC3)cc2cccc(Cl)c21,test_scaffolds
Cc1ncc(-c2nccn2-c2ccc3ncccc3c2)cn1,test_scaffolds
CCCn1nc(C)c(CNC(=O)c2nnc(C)o2)c1C,test_scaffolds
CC1(C)CNC(=O)c2nc(-c3cc4ccccc4[nH]3)[nH]c2C1,test_scaffolds
CC(C)c1cc(C(=O)N2C3CCC2CN(C)C(=O)C3)[nH]n1,test_scaffolds
CCN(Cc1cnn(C)c1)C(=O)Cc1cc(F)ccc1C,test_scaffolds
CCOC(=O)c1n[nH]cc1C1CC(=O)Nc2cc(OC)cc(OC)c21,test_scaffolds
CC1CN(c2ccccc2)CCN1C(=O)Cc1ccc(O)cc1,test_scaffolds
COc1ccc(OC)c(-n2cnnc2Cc2c(C)n[nH]c2C)c1,test_scaffolds
Cn1nc(C2CCCN(Cc3ccncc3)C2)n(-c2ccccc2)c1=O,test_scaffolds
CC(C)N(CCc1ccccc1)C(=O)C1CCOC1,test_scaffolds
COc1cc(C(=O)NCCN2CCc3ccccc32)ccc1O,test_scaffolds
COc1nccnc1N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1,test_scaffolds
Cn1cccc1C(=O)N1CCC(c2ccnc(-c3ccncc3)c2)C1,test_scaffolds
NC(=O)COc1ccc(Cl)cc1-c1nccn1Cc1ccco1,test_scaffolds
COC(=O)C1CN(Cc2cnc3c(-c4ccccc4)cnn3c2)C1,test_scaffolds
COc1ccc(N2C(=O)CN(Cc3cn(C)nc3C)CC2(C)C)cc1,test_scaffolds
CC(C)Cc1ncc2c(n1)CN(C(=O)c1cccc(-n3cnnc3)n1)C2,test_scaffolds
CC(C)Cc1nc(Cc2n[nH]c(=O)[nH]2)n(-c2cccc3cccnc23)n1,test_scaffolds
COc1cccc(C(C)N(C)C(=O)c2cc3ncccn3n2)c1,test_scaffolds
COc1ccccc1-n1cc(C(=O)Nc2cnc3n2CCCC3)cn1,test_scaffolds
COc1cc(-c2nc(Cn3cccn3)c(C)o2)cc2c1OCO2,test_scaffolds
Cc1ccsc1S(=O)(=O)N1CCC2(CCCN(C)C2=O)C1,test_scaffolds
Cc1cc(CN2CCOC(CCNC(=O)c3occc3C)C2)[nH]n1,test_scaffolds
Cc1cc(C)c2[nH]c(=O)c(-c3nccn3Cc3ccccn3)cc2c1,test_scaffolds
Cc1ccc2[nH]cc(-c3ccc(S(N)(=O)=O)s3)c2c1,test_scaffolds
CC(C)c1nc(CNC(=O)c2ccc(-c3ccoc3)nc2)no1,test_scaffolds
Cc1cc(C)n(CCC2CC(=O)Nc3cc4[nH]ncc4cc32)n1,test_scaffolds
Nc1ccc(-c2cccc(CN3CCOCC3)c2)cn1,test_scaffolds
O=C(c1ccc(-c2cn[nH]c2)nc1)N1CCC(N2CCOCC2)CC1,test_scaffolds
NC(=O)c1cnc2n1CCN(C(=O)CC=Cc1ccccc1)C2,test_scaffolds
CCOc1ncccc1C(=O)N1CCC(O)(c2ccc(C)cn2)CC1,test_scaffolds
O=C(NCCc1nc2ccccc2[nH]1)c1cnn2ccccc12,test_scaffolds
Cn1nc(C(C)(C)C)c2c1NC(=O)CC2c1ncc[nH]1,test_scaffolds
CCOc1ncccc1C(=O)NCc1cccnc1-n1ccnc1,test_scaffolds
Cc1cccc(-c2cn[nH]c2C2CCN(C(=O)c3cc(C)n[nH]3)CC2)c1,test_scaffolds
O=C(NCCc1nc(-c2ccccn2)no1)c1cc2sccc2[nH]1,test_scaffolds
C=CCNC(=O)c1ccc(-c2cnc3ccccc3c2)o1,test_scaffolds
CC(=O)c1[nH]c(C)c(C(=O)NCc2cn[nH]c2-c2cccs2)c1C,test_scaffolds
O=C1CC(C(=O)Nc2cnc3n2CCCC3)c2ccccc21,test_scaffolds
O=C(NC1CCC(n2cnnc2)CC1)c1cccc2nnnn12,test_scaffolds
COc1cccc(-c2cn[nH]c2C2CCN(C(=O)CO)CC2)c1,test_scaffolds
Cc1ccc(F)cc1-n1c(Cc2c(C)n[nH]c2C)n[nH]c1=O,test_scaffolds
COc1ccc(-n2cnnc2Cc2c(C)n[nH]c2C)cc1,test_scaffolds
COc1cc(-c2nc(Cn3nc(C)cc3C)c(C)o2)cc2c1OCO2,test_scaffolds
COc1cccc(-c2cn(CCCN3CCCC3=O)nn2)c1OC,test_scaffolds
Cc1ccsc1CN1CCOC(CCNC(=O)C(C)C)C1,test_scaffolds
CC(C)(C)c1ccc2oc(CNC(=O)c3cccnc3)nc2c1,test_scaffolds
CN1CCOC(CCNC(=O)CCC(=O)N2CCCCCC2)C1,test_scaffolds
COc1cccc(-c2cc(C(C)C)nc(N)c2C#N)c1OC,test_scaffolds
CNC(=O)C1CCCCC1C(=O)N1Cc2cnc(CC(C)C)nc2C1,test_scaffolds
CC(C)Cc1ncc2c(n1)CN(c1nccnc1N(C)C)C2,test_scaffolds
CC(NC(=O)c1cc2c([nH]c1=O)CCCC2)c1cn2ccsc2n1,test_scaffolds
CN(C(=O)c1cccc(NC(=O)c2cccnc2)c1)C1(C#N)CCC1,test_scaffolds
Cc1sc2ncn(CCC(=O)N(C)C3(C#N)CCC3)c(=O)c2c1C,test_scaffolds
Cc1[nH]c(C(=O)N(C)C2(C#N)CCC2)c(C)c1C(=O)OC(C)C,test_scaffolds
CN(C(=O)c1ccc(-n2cccc2)cc1)C1(C#N)CCC1,test_scaffolds
CN(C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)C1(C#N)CCC1,test_scaffolds
CC1Cc2cc(C(=O)N(C)C3(C#N)CCC3)ccc2N1S(C)(=O)=O,test_scaffolds
CCN1CCOC(CCNC(=O)c2c(C)[nH]c3c2C(=O)CCC3)C1,test_scaffolds
CSc1ccccc1N1C(=O)CN(Cc2cnn(C)c2)CC1C,test_scaffolds
Cc1nc[nH]c1C(=O)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1,test_scaffolds
Cc1ccsc1CNc1cccc(C(=O)Nn2cnnc2)c1,test_scaffolds
Cc1ncsc1CCN(C)C(=O)c1cnon1,test_scaffolds
N#Cc1c(C2CC2)cc(-c2ccc(O)cc2)nc1N,test_scaffolds
OCC1(CCc2ccccc2)CCCN(c2ncccn2)C1,test_scaffolds
O=c1[nH]nc(CCc2nc3ccccc3[nH]2)n1-c1ccc2c(c1)OCO2,test_scaffolds
CCn1c(CC2CCN(c3ncc(C#N)c(N)n3)CC2)nn(C)c1=O,test_scaffolds
CC(C)c1cc(C2CCN(C(=O)Cn3cncn3)CC2)[nH]n1,test_scaffolds
CCc1ccc2occ(CC(=O)NCC3CN(C(C)=O)CCO3)c2c1,test_scaffolds
O=C(NC1CC1)c1ccnc(-c2ccc3c(c2)OCO3)c1,test_scaffolds
COc1cccc(-c2cn[nH]c2C2CCN(C(=O)C(C)O)CC2)c1,test_scaffolds
Cc1n[nH]c(C)c1Cc1nncn1-c1ccc(Cl)cc1,test_scaffolds
OCc1ccccc1-c1ccc(O)c(-c2ccno2)c1,test_scaffolds
CS(=O)(=O)c1ccc(-c2cnn3cccnc23)cc1,test_scaffolds
CCCc1nc(C(=O)NC2CCC(n3cnnc3)CC2)cs1,test_scaffolds
CCCN(Cc1ccncc1)C(=O)c1[nH]nc2c1CC(C)CC2,test_scaffolds
OCCC1CN(CCO)CCN1Cc1ccc(F)c(F)c1,test_scaffolds
COC(=O)c1cncc(N2Cc3cnc(CC(C)C)nc3C2)n1,test_scaffolds
CCn1nccc1C(=O)N1CCC(c2ccc3c(c2)OCO3)C(O)C1,test_scaffolds
CC(C)N1CCOC(CCNC(=O)c2ccc3nnnn3c2)C1,test_scaffolds
Cc1ccc(F)cc1NC(=O)CCNC(=O)C1CCC(=O)N1,test_scaffolds
C=C(C)CN(CC)C(=O)c1cc(-c2ccc(C)o2)n[nH]1,test_scaffolds
CCc1cnc(C)nc1NCCc1nc2sc(C)c(C)c2c(=O)[nH]1,test_scaffolds
CN(C)C(C(=O)NCc1ccc2[nH]c(=O)[nH]c2c1)c1cccc(F)c1,test_scaffolds
CC(C)C(C)N(C)C(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
CNS(=O)(=O)c1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1,test_scaffolds
COc1nc(OC)nc(-c2ccc(F)c(CO)c2)n1,test_scaffolds
CNC(=O)c1cc(-c2ccc3c(c2)OCO3)ccc1Cl,test_scaffolds
Cc1cc(C(F)(F)F)nc(Cn2cc(CCc3ccccc3)nn2)n1,test_scaffolds
COc1cccc(Cl)c1-c1cnn2cccnc12,test_scaffolds
Cn1cncc1-c1cc(-c2ccc(F)c(F)c2)nc(N)c1C#N,test_scaffolds
CN1CCCC2(CCN(c3cc(C(N)=O)ccn3)C2)C1=O,test_scaffolds
Cc1noc(CN(C)C(=O)c2c(-n3cccc3)sc(C)c2C)n1,test_scaffolds
CCC(O)C(=O)N1CCC(c2[nH]ncc2-c2cccc(C)c2)CC1,test_scaffolds
CC(C)c1cc(-c2cccc(OCC(N)=O)c2)c(C#N)c(N)n1,test_scaffolds
C=CCN(Cc1ccccn1)C(=O)c1ccc(-n2cccc2)cc1,test_scaffolds
Cc1nc(-c2cc(-c3cnn(C)c3C)[nH]n2)n(-c2ccccc2F)n1,test_scaffolds
N#Cc1c(N)nc2c(c1-c1c[nH]cn1)CCCCC2,test_scaffolds
CCc1csc(CNC(=O)c2ccc(NCC(=O)N(C)C)nc2)n1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1-c1ccc(-n2cccn2)cc1,test_scaffolds
Cc1noc(C)c1C1CCCN1C(=O)c1scc2c1OCCO2,test_scaffolds
CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)COc1cccnc1,test_scaffolds
CCOc1ccccc1C(=O)N1Cc2cnc(-c3ccccc3)nc2C1,test_scaffolds
Cc1ccc(-c2ccc(C(=O)NC(C)c3cnn(C)c3)o2)cc1,test_scaffolds
Cc1nonc1C(=O)N(C)CCCc1cnn(C)c1,test_scaffolds
CC(=O)c1ccc(-n2cnnc2Cc2cccnc2)cc1,test_scaffolds
CC(=O)Nc1ccc(-n2ncc3cccnc32)c2cccnc12,test_scaffolds
Cc1ccc(N2CCCC(c3[nH]ncc3-c3ccccc3)C2)nn1,test_scaffolds
CCN(Cc1cccc(OC)c1)C(=O)c1cccc2nccnc12,test_scaffolds
c1ccc(-n2nc(C3CC3)nc2-c2ccc3cc[nH]c3c2)nc1,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)NC1c2ccccc2CC1O,test_scaffolds
Cc1ccc(C(NC(=O)c2ncc[nH]2)c2cccnc2)cc1C,test_scaffolds
CC(C)(C)COC(=O)NC1CNC(C(=O)N2CCNC(=O)CC2)C1,test_scaffolds
Cc1nc(CCNC(=O)c2ccc(C3CCCO3)s2)sc1C,test_scaffolds
CC(C)(C)c1ncc2c(n1)CN(c1cc(N3CCCCC3)ncn1)C2,test_scaffolds
Cn1cc(CN(C(=O)c2ccc3ncsc3c2)C2CC2)cn1,test_scaffolds
OCCn1ncc2c1CN(c1ncnc3sccc13)C2,test_scaffolds
Cc1noc(C)c1CNC(=O)c1ccc(Cn2cnnn2)cc1,test_scaffolds
CCn1c(C2CCN(C(=O)c3ccc(OC)cc3C)CC2)n[nH]c1=O,test_scaffolds
CC(c1cccs1)N(C)Cc1cnc(-c2ccco2)nc1,test_scaffolds
c1coc(-c2nc(CNCCc3nnc4n3CCCCC4)cs2)c1,test_scaffolds
COc1ccc(-c2csc(-c3cnc(C)nc3N)n2)cc1F,test_scaffolds
CC(=O)NCC1CCCN(C(=O)NCC(C)Cn2nc(C)cc2C)C1,test_scaffolds
Cc1cc(C(=O)NC(C)C(=O)NC(C)(C)C)c2ccc(F)cc2n1,test_scaffolds
Cn1ccnc1Sc1ccc(NC(=O)CCn2cccn2)cc1,test_scaffolds
COc1cc(C(C#N)NC(=O)C2CC2C)cc(OC)c1OC,test_scaffolds
CC(=O)NCC1CCCN(C(=O)NCC(C)Cn2cccn2)C1,test_scaffolds
Clc1cccnc1N1CCN(c2nc3ccccc3o2)CC1,test_scaffolds
CC(C)(C)n1ncc(N2CCCC2)c(Cl)c1=O,test_scaffolds
Cc1nc(CN(C)S(=O)(=O)c2c(C)noc2C)oc1C,test_scaffolds
Cc1nc(Cn2nc(-c3cccs3)c3ccccc3c2=O)oc1C,test_scaffolds
CC(=O)Nc1cccc(-c2ccc(S(N)(=O)=O)s2)c1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccccc2-c2ncc[nH]2)no1,test_scaffolds
Cc1ccc(C)c(C(=O)N2Cc3nc(N)nc(-c4cccnc4)c3C2)c1,test_scaffolds
Cc1ccc(-c2cc(C(N)=O)ccn2)c(-n2nc(C)cc2C)c1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)c1[nH]nc2c1CC(C)CC2,test_scaffolds
Fc1cnc(N2CCN(Cc3ccc4[nH]ccc4c3)CC2)nc1,test_scaffolds
CCn1ncc(-c2cccnc2OC)c1C(=O)OC,test_scaffolds
CC1=C(C(=O)NCCCn2c(C)cccc2=O)C(C)NC(=O)N1,test_scaffolds
CC1=C(C(=O)NCc2cccnc2)C(C)NC(=O)N1,test_scaffolds
CC(=O)Nc1cccc(-c2cc3c(cc2C(N)=O)OCO3)c1,test_scaffolds
Cc1ccc(CN(C(=O)Cc2n[nH]c(=O)[nH]2)C2CC2)s1,test_scaffolds
CNc1ncccc1C(=O)N1CCC(O)(c2ccc(C)cn2)CC1,test_scaffolds
COc1ccc(F)c(-c2cc3c(cc2C(N)=O)OCO3)c1,test_scaffolds
Cn1ccc(-c2cc(-c3c[nH]nc3-c3ccccc3)c(C#N)c(N)n2)c1,test_scaffolds
Cc1ccccc1Oc1ncccc1CNC(=O)c1occc1C,test_scaffolds
CC(=O)N1CCCC(c2nncn2-c2cccc3ccccc23)C1,test_scaffolds
Cn1nc(-c2cc(C(C)(C)O)nc(N)c2C#N)c2c(Cl)cccc21,test_scaffolds
CCNC(=O)N1CCC(NC(=O)C2(c3cccs3)CC2(C)C)CC1,test_scaffolds
CCN(CC1CCCO1)C(=O)CCc1ccc(O)cc1,test_scaffolds
NC(=O)NCC(=O)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1,test_scaffolds
CN(C)c1cncc(N2Cc3cnc(C(C)(C)C)nc3C2)n1,test_scaffolds
Cc1noc(CN(C)C(=O)Cn2c(C)c(C#N)c3ccccc32)n1,test_scaffolds
Cc1oc(-c2cccc(Cl)c2)nc1CN1CC(n2cccn2)C1,test_scaffolds
COc1ccc(Cl)cc1-c1c(C)[nH]c(=O)[nH]c1=O,test_scaffolds
CCOC(=O)C(C)NS(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
O=C(Nc1cccnc1)N1CCn2cccc2C1c1ccccc1,test_scaffolds
Cc1ccccc1CNC(=O)CS(=O)(=O)c1nnc(C2CC2)n1C,test_scaffolds
CC(C)n1cnnc1S(=O)(=O)Cc1cccc2ccccc12,test_scaffolds
CC(C)n1cnnc1S(=O)(=O)Cc1nc(-c2cccs2)no1,test_scaffolds
CC1CCN(C(=O)CS(=O)(=O)c2nncn2C(C)C)CC1,test_scaffolds
CCCNc1nnc(S(=O)(=O)Cc2noc(C3CC3)n2)s1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2ccc(-c3nnco3)cc2C)cc1,test_scaffolds
Cc1cccc(-c2noc(CS(=O)(=O)c3nncn3C3CC3)n2)c1,test_scaffolds
CCn1ncnc1C(C)NC(=O)c1cc(-c2ccccc2O)n[nH]1,test_scaffolds
CS(=O)(=O)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1,test_scaffolds
CN(CCc1ccccc1)C(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
O=C(Cc1ccccn1)NCCC(=O)Nc1ccccc1F,test_scaffolds
CSc1cccc(-n2c(Cc3c(C)n[nH]c3C)n[nH]c2=O)c1,test_scaffolds
COc1ccc2c(C)nc(N(C)Cc3c(C)noc3C)nc2c1,test_scaffolds
O=C1c2cccnc2CN1CCc1n[nH]c2c1CCCC2,test_scaffolds
N#Cc1cccc(N2CCCC(CO)(CCCc3ccccc3)C2)n1,test_scaffolds
Cc1cc(C)n(CCCC(=O)N2CCC3(CC2)NCCNC3=O)n1,test_scaffolds
CC(CNC(=O)c1nc2ncccn2n1)Oc1cccnc1,test_scaffolds
Cc1nc(CCNC(=O)c2cc(Cl)c[nH]c2=O)sc1C,test_scaffolds
CC(C)Cc1ncc2c(n1)CN(C(=O)C1(c3ccccc3)CCCC1)C2,test_scaffolds
CS(=O)(=O)N1CCOC(CNC(=O)CCC2CCCC2)C1,test_scaffolds
Cc1nc(-c2cn[nH]c2-c2cccs2)n(-c2ccccn2)n1,test_scaffolds
O=C(NC1CCCNC1=O)c1cc(Cn2ccc3ccccc32)[nH]n1,test_scaffolds
CC(C)c1nccc(CN2CCC3(CC2)C(=O)NCCN3C)n1,test_scaffolds
Cc1nn(C)c(C)c1C(C)NC(=O)c1cc(-c2ccc(O)cc2)n[nH]1,test_scaffolds
CC(C)(O)c1cc(-c2ccccc2OC(F)F)c(C#N)c(N)n1,test_scaffolds
CCC(=O)NCc1ccccc1-c1ccc2c(c1)OCO2,test_scaffolds
CC(C)c1nc(-c2cc(=O)[nH]c(=O)[nH]2)n(-c2ccccn2)n1,test_scaffolds
O=S(=O)(c1cc2ccccc2o1)N1CCC(O)(CO)CC1,test_scaffolds
Cc1cnccc1C(=O)N1CCC(c2ccc3ccccc3c2)C(O)C1,test_scaffolds
Cc1ccc2[nH]c(=O)cc(C(=O)N3CCCC(c4ccn[nH]4)C3)c2c1,test_scaffolds
Cc1ncc(C)c(N2CCn3nc(C(=O)N4CCCC4)cc3C2)n1,test_scaffolds
CN(CCn1ccc2ccccc21)C(=O)C(O)c1ccccc1,test_scaffolds
Cc1ccccc1-c1cc(O)c2c(c1)CN(c1cc(N)ncn1)CCO2,test_scaffolds
COc1ccccc1-n1c(Cc2c(C)n[nH]c2C)n[nH]c1=O,test_scaffolds
COc1ccc(OC)c(-n2cnnc2Cc2cccnc2)c1,test_scaffolds
COC(=O)COc1ccccc1-c1cc(C(C)C)nc(N)c1C#N,test_scaffolds
CC(Cc1ccccn1)N(C)C(=O)c1cccc(-n2cnnc2)c1,test_scaffolds
CC(C)Oc1cccc(F)c1-c1ccc(C(N)=O)s1,test_scaffolds
COc1ccc(C2(NC(=O)Cc3c(C)nn(C)c3C)CCCC2)cc1,test_scaffolds
CC(C)(C)c1ncc2c(n1)CN(C(=O)c1ccc3[nH]cnc3c1)C2,test_scaffolds
COc1ccc(C2(NC(=O)CNC(=O)CNC(C)=O)CCCC2)cc1,test_scaffolds
CC(C)(C)c1ncc2c(n1)CN(C(=O)c1cccc(-n3cnnc3)n1)C2,test_scaffolds
O=C(CC1Sc2ccccc2NC1=O)Nc1ccc(CCO)cc1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)c1ccc(-c2ccncc2)nc1,test_scaffolds
NC(=O)C1CCCN(C(=O)c2coc(COc3cccc(F)c3)n2)C1,test_scaffolds
COCCC(=O)N1CCC(c2[nH]ncc2-c2cccc(OC)c2)CC1,test_scaffolds
Cc1nc2c(c(=O)[nH]1)CCN(Cc1cccn1-c1cccnc1)CC2,test_scaffolds
CCc1nc(C)c(C(=O)N(CC)CCc2nc3ccc(C)cc3[nH]2)o1,test_scaffolds
C1=CCC(c2cn(Cc3ccccc3-n3cccn3)nn2)CC1,test_scaffolds
OC(c1ccccc1)c1nncn1-c1cccnc1,test_scaffolds
Cc1ccc(C)c(C(NC(=O)CN2CCOC2=O)c2cccnc2)c1,test_scaffolds
NC(=O)c1cncc(N2CCCC(CO)(Cc3ccccc3F)C2)n1,test_scaffolds
CC(c1ncn[nH]1)n1cnc(-c2ccccc2)c1-c1c[nH]cn1,test_scaffolds
Cc1ccc2nc(C)c(C)c(C(=O)NCCN(C)S(C)(=O)=O)c2c1,test_scaffolds
NC(=O)NCC(=O)N1CCC(c2[nH]ncc2-c2ccccc2)CC1,test_scaffolds
COc1ccc(C2(C(=O)NC(C)C(=O)N(C)C)CCCC2)cc1,test_scaffolds
O=C(NCC1=CCCCC1)c1ccccc1-c1ncc[nH]1,test_scaffolds
COc1cccc(CN2CCN(CCC(F)(F)F)CC2=O)c1,test_scaffolds
Cc1csc(S(=O)(=O)Cc2csc(C)n2)n1,test_scaffolds
Cc1c(O)cccc1C(=O)N(C)CC1COc2ccccc2O1,test_scaffolds
c1cn(CCCn2ccnc2-c2nc3c(s2)CCCC3)cn1,test_scaffolds
O=C(C1CC1)N1CCOc2c(O)cc(-c3cccnc3)cc2C1,test_scaffolds
CC(C)Cc1ncc2c(n1)CN(C(=O)c1ccncc1)C2,test_scaffolds
Cc1nc(C)c(-c2cccc(CN3CCOCC3)c2)s1,test_scaffolds
Cc1cccnc1CC(C)NC(=O)c1cnc(-c2ccncc2)nc1,test_scaffolds
Cc1ccc(C2(O)CCN(C(=O)Cc3c[nH]c(=O)[nH]c3=O)CC2)nc1,test_scaffolds
CCN(CCn1cccn1)C(=O)c1c(O)cccc1O,test_scaffolds
Cc1nnsc1CN(C)C(=O)c1c(O)cccc1O,test_scaffolds
Cn1cncc1-c1cc(-c2ccccc2C(F)(F)F)nc(N)c1C#N,test_scaffolds
COc1nc2ccn(CCc3c[nH]c(=O)[nH]c3=O)c(=O)c2cc1C#N,test_scaffolds
Cc1ccc(CC(=O)N(CCO)Cc2ccccc2C)cc1,test_scaffolds
C=CCC1CC=CC(C)N1C(=O)c1c(C)[nH]c(C(C)=O)c1C,test_scaffolds
Cc1cccc(CNC(=O)N2CCC3(CCCN(C)C3=O)C2)c1,test_scaffolds
Cc1cc(=O)oc2cc(CN(Cc3nccn3C)C3CC3)ccc12,test_scaffolds
CN1CCCC2(CCN(C(=O)CCc3ccccc3O)C2)C1=O,test_scaffolds
CCCNC(=O)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
O=C(Nc1ccc2[nH]c(C3CCCO3)nc2c1)C1CC2CCC1C2,test_scaffolds
O=C(NCc1nc(C2CC2)no1)c1cnc(-c2ccccc2F)s1,test_scaffolds
CCc1cc(C#N)c(NC(=O)c2ccn(-c3cccc(F)c3)n2)s1,test_scaffolds
Fc1cccc(Cc2nnc(SCc3cn4ccccc4n3)o2)c1,test_scaffolds
Cc1ccc(-c2cn(CCN3CCCOC3=O)nn2)o1,test_scaffolds
CC(C)c1nc(CN2CCc3onc(-c4cccc(F)c4)c3C2)no1,test_scaffolds
Cc1nccnc1N1CCN(Cc2ccc(S(C)(=O)=O)cc2)CC1,test_scaffolds
O=C(Cc1cccnc1)NCCN1CCc2ccccc21,test_scaffolds
CN(C(=O)c1cccc(Cn2cccn2)c1)C1Cc2ccccc2C1,test_scaffolds
CC(=O)NC(C)c1ccc(-n2ccc(-c3cccnc3)n2)cc1,test_scaffolds
CCC(NC(=O)N1CCc2nc(C)[nH]c(=O)c2CC1)c1ccccc1,test_scaffolds
O=C(c1cc(Cn2ccc3ccccc32)[nH]n1)N1Cc2ccccc2C1,test_scaffolds
CN1CC2CCC(CC1=O)N2C(=O)c1ccc(-c2nnn(C)n2)cc1,test_scaffolds
c1ccc(Cc2n[nH]c(-c3n[nH]c4ccccc34)n2)cc1,test_scaffolds
O=C(c1ccco1)N1CCC(n2ccnc2-c2ccccn2)CC1,test_scaffolds
COc1nc2ccn(CCc3scnc3C)c(=O)c2cc1C#N,test_scaffolds
CCCn1ncc(C(=O)N2CCCC(c3ccn[nH]3)C2)c1C,test_scaffolds
C=CCOc1ccc(-c2c(C#N)c(N)nc3c2C2CCC(C3)N2C)cc1,test_scaffolds
CC(C)CC1CN(C(=O)c2ccc3c(c2)OCO3)CCC1(C)O,test_scaffolds
CNc1ncccc1C(=O)N(Cc1c(C)nn(C)c1C)C1CC1,test_scaffolds
CCC1CN(C(=O)c2cc(=O)c3ccccc3[nH]2)CCC1(C)O,test_scaffolds
NC(=O)c1cnc2n1CCN(C(=O)c1scc3c1OCCO3)C2,test_scaffolds
Cc1cc(C)n(CCCNC(=O)c2nnc3n2CCCC3)n1,test_scaffolds
COC(=O)c1ccc(-c2c(C#N)c(N)nc3c2C2CCC(C3)N2C)cc1,test_scaffolds
COCCNC(=O)c1cc(Cn2cnc3ccccc32)on1,test_scaffolds
CCCN(CCC)C(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
Cc1nc(CN(C)C(=O)C2c3ccccc3-c3ccccc32)no1,test_scaffolds
CCOCC(=O)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1,test_scaffolds
CCc1nc(C)sc1CNC(=O)Cc1noc2ccccc12,test_scaffolds
COc1nc2c(cc1C(=O)NCc1cccnc1-n1ccnc1)CCC2,test_scaffolds
COCC1(C(=O)N2CCC(c3nc4c(C)cccc4[nH]3)CC2)CCC1,test_scaffolds
CCc1ccccc1-n1c(Cc2c(C)n[nH]c2C)n[nH]c1=O,test_scaffolds
Cc1ncoc1C(=O)N1CCC(c2ccc3ccccc3c2)C(O)C1,test_scaffolds
CCn1nc(CC(C)C)cc1C(=O)N1CCC(O)(CO)CC1,test_scaffolds
CCOC(=O)c1cccnc1-c1ccc(OC)nc1,test_scaffolds
CC1(O)CCN(S(=O)(=O)c2ccccc2)CC1Cc1ccccc1,test_scaffolds
O=C(Cn1cnnn1)N1CCCC(c2[nH]ncc2-c2ccccc2)C1,test_scaffolds
O=C(CCN1CCc2onc(-c3cccc(F)c3)c2C1)NC1CC1,test_scaffolds
Cc1ccc(C2(O)CCN(C(=O)C(C)Cn3cccn3)CC2)nc1,test_scaffolds
CC(C)CC1CN(C(=O)c2cccc3nccnc23)CCC1(C)O,test_scaffolds
COc1ccc(C(C)NC(C)C(=O)NCc2ccccc2)cc1F,test_scaffolds
COc1ccccc1-c1noc(Cn2c(=O)cnc3ccccc32)n1,test_scaffolds
c1ccc(OCCCOc2nnc3ccccn23)cc1,test_scaffolds
O=c1ccc(Br)cn1Cc1nc(-c2ccsc2)no1,test_scaffolds
COCCC1CN(Cc2nn(C)c3cccc(Cl)c23)CCO1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1-c1c(F)cccc1OC(C)C,test_scaffolds
Cn1ccnc1C(NC(=O)c1ccccc1N1CCCC1)C1CC1,test_scaffolds
CCCCc1nc(-c2nccn2CCc2ccccn2)c[nH]1,test_scaffolds
Cc1cnn(CCC(=O)N2CCOC(c3ccc(Cl)cc3)C2)c1,test_scaffolds
COc1cccc(-c2nccn2CCCn2nc(C)cc2C)c1OC,test_scaffolds
Cc1cccn2c(CNC(=O)c3ccc4ncsc4c3)cnc12,test_scaffolds
Cc1cccc(-c2cn[nH]c2C2CCN(C(=O)COC(C)C)CC2)c1,test_scaffolds
CCN(CCN1CCOCC1)C(=O)c1cc2ccccc2o1,test_scaffolds
CCCn1nc(C)c(CNC(=O)c2cnc3ccccc3c2)c1C,test_scaffolds
COc1nc(OC)nc(-c2cc(C)ccc2OC)n1,test_scaffolds
Cc1nc2c(c(=O)n1C)CCN(C(=O)c1c[nH]c3ccccc13)CC2,test_scaffolds
O=C(c1n[nH]c2c1CCC2)N1CCCC2(C=Cc3ccccc3O2)CC1,test_scaffolds
Cc1cc(C)n(-c2cccc(-c3nccn3C(C)c3ncnn3C)c2)n1,test_scaffolds
COC1CCCC(C(=O)NC2CC3C(=O)NCC(=O)N3C2)C1,test_scaffolds
O=C(NCC1(c2ccc3c(c2)OCO3)CCOCC1)N1CCC1,test_scaffolds
Cc1cccnc1C(C)NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
CCN(CC(C)(C)C)C(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
COC(=O)C(Cc1c[nH]c2ccccc12)N1Cc2ncccc2C1=O,test_scaffolds
CC(C)Cc1ncc2c(n1)CN(C(=O)c1coc3ccccc13)C2,test_scaffolds
CC(C)c1cc(-c2ccc(OCC(N)=O)c(Cl)c2)c(C#N)c(N)n1,test_scaffolds
CN1CC2CCC(CC1=O)N2C(=O)c1cc(-n2cnnn2)ccc1O,test_scaffolds
CCc1ccc2nc(C)cc(C(=O)Nn3cnnc3)c2c1,test_scaffolds
Cc1nc(C)c(C(=O)Nc2cnc3n2CCCC3)s1,test_scaffolds
CS(=O)(=O)N1CCC(NC(=O)c2onc3ccccc23)CC1,test_scaffolds
CCc1csc(CNC(=O)c2cc(C3CC3)n[nH]2)n1,test_scaffolds
Cc1cccc(-c2cn[nH]c2C2CCN(C(=O)CNC(N)=O)CC2)c1,test_scaffolds
c1ccc(CCc2n[nH]c(Cc3nc4ccccc4[nH]3)n2)cc1,test_scaffolds
Cc1nonc1CC(=O)N1CCn2c(C(N)=O)cnc2C1,test_scaffolds
Cc1cc(C(=O)Nc2c(C(N)=O)oc3ccccc23)c(C)s1,test_scaffolds
O=C(NCCC1CN(C2CCCC2)CCO1)c1cc(=O)[nH]c(=O)[nH]1,test_scaffolds
CC(=O)N1CCOC(CNC(=O)c2c[nH]c(=O)c(Cl)c2)C1,test_scaffolds
CC(C)n1cc(-c2cc(-c3ccc4c(c3)OCO4)nc(N)c2C#N)cn1,test_scaffolds
O=C(Nc1cnc2n1CCCC2)c1csc(Cc2ccccc2)n1,test_scaffolds
CCC(NC(=O)C(C)(C)c1ccccc1)c1ccnn1C,test_scaffolds
c1ccc(CCc2cn(CCc3ccncc3)nn2)cc1,test_scaffolds
Cc1nc(CN(Cc2c(C)nc3ccc(Cl)cn23)C(C)C)no1,test_scaffolds
O=C(c1c[nH]c(=O)[nH]1)N1CCCC(COc2ccc(F)cc2)C1,test_scaffolds
O=C(c1cc2n(n1)CCN(C(=O)c1cccc(=O)[nH]1)C2)N1CCCC1,test_scaffolds
CC(C)Cc1ncc2c(n1)CN(c1nccc(N3CCC(O)C3)n1)C2,test_scaffolds
CC(C)CC1(CO)CCCN(C(=O)C2(C#N)CC2)C1,test_scaffolds
Cc1c(-c2cc(C(C)(C)O)nc(N)c2C#N)oc2ccccc12,test_scaffolds
CC(=O)NCCC1CN(Cc2cccc3c(C)cccc23)CCO1,test_scaffolds
CCc1ncc2c(n1)CN(c1cncc(C(=O)OC)n1)C2,test_scaffolds
NC(=O)c1cc(Cl)ccc1NC(=O)C1CCCCC1,test_scaffolds
NC(=O)c1cc(Cl)ccc1NC(=O)c1cc2ccccc2s1,test_scaffolds
NC(=O)c1cc(Cl)ccc1NC(=O)CCCc1ccccc1,test_scaffolds
CCNC(=O)NC1(C(=O)NCCN2CCOCC2)CCCC1,test_scaffolds
O=C(c1ccccn1)N1CCC(C(=O)N2CCC(O)(CO)CC2)CC1,test_scaffolds
COCc1ncc(CN2CCN(C)C(=O)C2C)cn1,test_scaffolds
CC(CNC(=O)Cc1cccnc1)N(C)c1ccccc1,test_scaffolds
CCc1csc(CNC2CCc3ccc(OC)cc3C2)n1,test_scaffolds
CSc1cccc(CN(C)C(=O)C(C)(O)c2ccccc2)c1,test_scaffolds
COc1ccc2[nH]c(-c3nc4c([nH]3)CC(C)(C)CNC4=O)cc2c1,test_scaffolds
CC(C)CCn1c(C2CC(=O)Nc3n[nH]cc32)nc2ccccc21,test_scaffolds
COc1ccc(-c2nc(N)nc3[nH]cnc23)c2ccc(C)nc12,test_scaffolds
COc1nc2ccn(CCCn3nc(C)nc3C)c(=O)c2cc1C#N,test_scaffolds
CCCSc1ncc(CN2CCN(C)C(=O)C2C)cn1,test_scaffolds
Cc1n[nH]c(C)c1Cc1n[nH]c(=O)n1-c1cccc(Cl)c1,test_scaffolds
CCOc1ccc(-c2nccn2Cc2cccnc2)cn1,test_scaffolds
Cc1cnn(-c2cc(N3Cc4cnc(CC(C)C)nc4C3)ncn2)c1,test_scaffolds
CCc1cnc(C)nc1N(C)Cc1cc(COC)[nH]n1,test_scaffolds
CN(CC(=O)Nc1ccc2sccc2c1)c1ccc(C#N)cn1,test_scaffolds
CC(C)C(=O)Nc1cccnc1-c1cc2ccccc2o1,test_scaffolds
Cc1cc(-c2cc(-c3cccc(OCCO)c3)c(C#N)c(N)n2)c(C)o1,test_scaffolds
COc1ncccc1-c1ncccc1NC(=O)C(C)C,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(Cl)c2)cc1,test_scaffolds
Cc1ccccc1C1(O)CCN(C(=O)c2coc3c2C(=O)CCC3)C1,test_scaffolds
COc1ccc(-n2c(-c3cnccn3)n[nH]c2=O)c(C)c1,test_scaffolds
Cc1ccsc1-c1nccn1Cc1cnn(C(C)C)c1,test_scaffolds
COc1ccccc1CNC(=O)Cc1cccc(Cl)c1,test_scaffolds
CC(=O)c1ccc(-c2ccc(C)cc2-n2cccn2)nc1,test_scaffolds
CCOc1ccc(-c2ccc3c(c2)OCO3)cc1C(N)=O,test_scaffolds
Cc1ncc2c(c1C#N)CCN(C(=O)CCc1[nH]nc3c1CCCC3)C2,test_scaffolds
COc1ccc(C(=O)N2CCC(c3cc(C(C)C)n[nH]3)CC2)o1,test_scaffolds
CNC(=O)CCN(C)C(=O)c1cc(C)nc2cc(C)cc(C)c12,test_scaffolds
COC(C)(C)C(=O)N1CCC(c2[nH]ncc2-c2ccccc2C)CC1,test_scaffolds
CCOc1cc(-c2cc(C(C)C)nc(N)c2C#N)ccc1O,test_scaffolds
CCCC1COCCN1C(=O)CCc1ccc2c(c1)OCO2,test_scaffolds
CC(C)c1nc(CNC(=O)c2ccc(N3CCCC(O)C3)nc2)no1,test_scaffolds
CC(C)CN(CC(C)C)C(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
CC(C)Cc1cc(C(=O)NCC2CN(S(C)(=O)=O)CCO2)no1,test_scaffolds
CC(C)Cc1cc(-c2nccn2Cc2cccnc2)n[nH]1,test_scaffolds
CN(CC(=O)N(C)C1CCCCCC1)c1ccc(C#N)cn1,test_scaffolds
Cc1ccc(S(=O)(=O)C(C#N)c2cccs2)cc1,test_scaffolds
Nc1ccc2cc(Nc3ccc4ccc(N)nc4n3)cnc2n1,test_scaffolds
CCNC(=O)NC1(C(=O)NCC(C)N2CCOCC2)CCCC1,test_scaffolds
COc1cc(CNC(=O)Cc2cccc(Cl)c2)cc(OC)c1OC,test_scaffolds
O=C(Cc1cccc(Cl)c1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
CC(=O)Nc1cccc(C(C)NC(=O)Cc2cccc(Cl)c2)c1,test_scaffolds
Nc1cnn(CC(=O)c2ccc(-c3ccccc3)cc2)c1,test_scaffolds
Nc1ccn(CC(=O)c2ccc(-c3ccccc3)cc2)n1,test_scaffolds
CC(=O)NCc1ccc(C(=O)OC2CCCc3ccccc32)s1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(NC(=O)C2CCCC2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2cccnc2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(COc2ccc(N)cn2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(COc2ncccc2N)CC1,test_scaffolds
CC(C)(C)OC(=O)NC1CCN(C(=O)C2CCOCC2)C1,test_scaffolds
Cc1nc2cc(CNC(=O)OC(C)(C)C)ccc2o1,test_scaffolds
O=C(Cn1nc2n(c1=O)CCCCC2)OCCc1cccs1,test_scaffolds
O=C(OCCc1cccs1)c1cn(Cc2ccccc2)nn1,test_scaffolds
O=C(c1ccccc1Oc1ccccc1)N1CCC(O)(CO)CC1,test_scaffolds
CN(CCC(C)(C)O)C(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
CSc1ccccc1N1C(=O)CN(Cc2cc[nH]n2)CC1C,test_scaffolds
O=C(c1ccncc1)N1CCC(c2ccc3ccccc3c2)C(O)C1,test_scaffolds
CC(=O)Nc1ccnn1C1CCN(c2cnc3ccccc3n2)CC1,test_scaffolds
CCC1CN(C(=O)c2nc3nc(C)cc(C)n3n2)CCC1(C)O,test_scaffolds
OCC1(O)CCN(c2noc(-c3ccccc3)n2)CC1,test_scaffolds
COc1ccc(-c2ccc(N3CCCC3)nn2)cn1,test_scaffolds
Cc1cnccc1CN(C)C(=O)Cn1c(C2CC2)nc2ccccc21,test_scaffolds
CCC(NC(=O)c1cc(-c2ccccc2)on1)c1ccnn1C,test_scaffolds
CC(C)c1nc(CCN(C)C(=O)c2cc(=O)c3ccccc3o2)no1,test_scaffolds
Cc1ncsc1CN(Cc1ccccc1)C(=O)C1COCCO1,test_scaffolds
CC1=C(C(=O)N(C)Cc2cc(C3CC3)on2)C(C)NC(=O)N1,test_scaffolds
Cc1cccc2[nH]c(CCNC(=O)c3cc(C(C)C)on3)nc12,test_scaffolds
CCNc1ncc(C(=O)N2CCCCC2CN2CCOCC2)cn1,test_scaffolds
O=C(Cc1ccccn1)NC1CCCC1Cc1ccc(F)cc1,test_scaffolds
Cc1nccc(N2CCOc3c(O)cc(-c4ccccc4C)cc3C2)n1,test_scaffolds
Cc1cc(C)n(CC(C)NC(=O)c2c[nH]nc2-c2ccccc2)n1,test_scaffolds
CCCc1nc(CNC(=O)c2c(O)cccc2O)cs1,test_scaffolds
COc1nc2c(cc1C(=O)N(C)Cc1[nH]nc3c1CCC3)CCC2,test_scaffolds
CCC1CN(C(=O)c2ccc(-c3ccncc3)nc2)CCN1C(C)C,test_scaffolds
CCc1ncc2c(n1)CN(C(=O)c1ccc3[nH]c(C)nc3c1)C2,test_scaffolds
COc1ccccc1-c1ccc(N(C)Cc2nonc2C)nn1,test_scaffolds
O=C(c1ccnc(N2Cc3cnn(CCO)c3C2)c1)N1CCCCC1,test_scaffolds
CC1(O)CCN(C(=O)c2ccc3[nH]ccc3c2)CC1Cc1ccccc1,test_scaffolds
CCC(C)N(CC)C(=O)c1cnc2ccccc2c1,test_scaffolds
O=C(Nc1cnc2n1CCCC2)c1cc2ccccn2n1,test_scaffolds
O=C(Cn1cc2ccccc2n1)NCC1(CO)CCCC1,test_scaffolds
CN1CC2CCC(CC1=O)N2C(=O)c1cc(=O)[nH]c2ccc(F)cc12,test_scaffolds
Cc1ccc(C(=O)N2CCCC(c3ccccc3)C2)c(=O)[nH]1,test_scaffolds
N#Cc1cccc(N2CCC(CO)(CCOc3ccccc3)CC2)n1,test_scaffolds
CCC1(C)C(=O)NCCN1C(=O)CCc1c(C)nc2ncnn2c1C,test_scaffolds
CCn1c(C2CCCN(C(=O)c3n[nH]c4c3CCC4)C2)nn(C)c1=O,test_scaffolds
COc1ccc(-c2coc3ccc(C)cc3c2=O)cn1,test_scaffolds
Cn1nccc1NC(=O)Cn1cc(-c2nc(N)nc3[nH]cnc23)cn1,test_scaffolds
CN(C)c1cncc(N2CCCC(CO)(Cc3ccc(F)cc3)C2)n1,test_scaffolds
Cc1ccc(-c2cc(C(=O)Nc3cnc4n3CCCC4)[nH]n2)s1,test_scaffolds
COc1ccc(C)cc1NCCC(=O)N1CCOc2ccccc2C1,test_scaffolds
CCCc1ccc(C(=O)N2CCCC2c2ccccn2)cc1,test_scaffolds
O=C(Oc1ccc(-n2cnnn2)cc1)c1cnc(-c2ccccc2)nc1,test_scaffolds
O=C(NCc1n[nH]c2c1CCC2)c1cc2ccccc2s1,test_scaffolds
CC(NC(=O)CCc1[nH]nc2c1CCCC2)c1cn2ccsc2n1,test_scaffolds
CCc1ncc2c(n1)CN(c1nccc3occc13)C2,test_scaffolds
Cc1cnn(C(C)C2CC2)c1NC(=O)Cc1c(O)n[nH]c1C,test_scaffolds
Cc1cnc(C)c(N2Cc3cnc(CC(C)C)nc3C2)n1,test_scaffolds
CCCSc1ncc(CN2CCCC(c3ccn[nH]3)C2)cn1,test_scaffolds
OCCOc1ccc(-n2ccc(-c3cccnc3)n2)cc1,test_scaffolds
Cc1ccc2nc(CNC(=O)c3n[nH]c(=O)c4ccccc34)[nH]c2c1,test_scaffolds
CC(C)c1ccc(C(=O)Nc2cnc3n2CCCC3)c(=O)n1C,test_scaffolds
Cc1ncsc1CCN(C)C(=O)C1Cc2ccccc2CN1,test_scaffolds
O=C(Nc1cnc2n1CCCC2)c1cccc2cnccc12,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc3c2C2CCC(C3)N2C)cc1F,test_scaffolds
CCn1ncnc1C(C)NC(=O)c1nc(C(C)C)cs1,test_scaffolds
Cc1ccc(-c2ccc(C#N)nc2)c(-n2nc(C)cc2C)c1,test_scaffolds
O=C(NCC1(COc2ccccc2)CC1)C1CCCO1,test_scaffolds
CCCSc1ncc(C2CC(=O)Nc3n[nH]c(CCC)c32)cn1,test_scaffolds
CCCn1cc(C(=O)NC2CCC(n3cnnc3)CC2)c(C)n1,test_scaffolds
NC(=O)CNC(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
COC(CNC(=O)c1nnc2nc(C)cc(C)n12)c1cccs1,test_scaffolds
Cc1ccccc1-c1cn[nH]c1C1CCN(C(=O)COC(C)C)CC1,test_scaffolds
COc1cc2c(cc1-c1c(C#N)c(N)nc3c1CCCC3)OCCO2,test_scaffolds
CCc1ncc2c(n1)CN(C(=O)c1cc(-c3ccc(C)s3)n[nH]1)C2,test_scaffolds
CC(C)(C)c1ncc2c(n1)CN(c1cncc(C(N)=O)n1)C2,test_scaffolds
COc1nc(OC)nc(-c2ccc(OC)c(OC)c2OC)n1,test_scaffolds
O=C(c1c[nH]nc1-c1cccs1)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
O=C(NCc1cc(=O)[nH]c(CCCc2ccccc2)n1)C1CCCC1,test_scaffolds
CNC(=O)c1ccc(-c2ccc(OC)c3ncccc23)s1,test_scaffolds
Cc1noc(C)c1C(=O)N1CCC(c2ccc3c(c2)OCO3)C(O)C1,test_scaffolds
CC(C)Oc1cccc(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C)c1,test_scaffolds
O=c1[nH]nc(CCc2ccccc2O)n1C1CCCCC1,test_scaffolds
CCn1cc(-c2cc(-c3ccc(O)cc3)nc(N)c2C#N)cc1C#N,test_scaffolds
Cc1nonc1CN(C)Cc1cnc2c(-c3ccccc3)cnn2c1,test_scaffolds
CC1=C(C(=O)NCCc2c(C)n[nH]c2C)C(C)NC(=O)N1,test_scaffolds
O=C1CCc2cc(OC(=O)c3cnc(-c4ccccc4)nc3)ccc2N1,test_scaffolds
O=C(Nc1cccnc1N1CCCC1)c1cnc(-c2ccccc2)nc1,test_scaffolds
COCCOCCNC(=O)c1c2c(nc3ccc(C)cc13)CCCC2,test_scaffolds
CNC(=O)c1[nH]nc2c1CN(c1cc(OC(C)C)nc(N)n1)CC2,test_scaffolds
CC(C)(C)c1ncc2c(n1)CN(C(=O)c1ccncc1)C2,test_scaffolds
CCOC(=O)c1cnc(SC)nc1-c1ccc2c(c1)OCCO2,test_scaffolds
Cc1ccc(-c2cc(C(=O)N3Cc4cnn(CCO)c4C3)[nH]n2)s1,test_scaffolds
COCC(c1ccccn1)N(C)C(=O)c1ccc2cccnc2c1O,test_scaffolds
CN(Cc1ccc(-c2[nH]cnc2-c2ccccc2)o1)S(C)(=O)=O,test_scaffolds
CC(c1ccccn1)N(C)Cc1nc2ccccc2n1C(C)C,test_scaffolds
CN(Cc1cnc2ccccc2c1)C(=O)CCCS(N)(=O)=O,test_scaffolds
COc1cccc(-c2n[nH]cc2-c2nc(C)nn2-c2ccnc(C)c2)c1,test_scaffolds
CC(C)OCC(=O)N1CCC(c2[nH]ncc2-c2cccc(F)c2)CC1,test_scaffolds
O=C1CC(c2cc3ccc(F)cc3[nH]c2=O)c2cc3cn[nH]c3cc2N1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1-c1ccc(F)c(CO)c1,test_scaffolds
COCCn1cncc1Cn1ccnc1-c1c(F)cccc1Cl,test_scaffolds
CC(C)c1ncc(-c2cc(-c3cccnc3)nc(N)c2C#N)cn1,test_scaffolds
Cn1ncc2[nH]c(-c3cccn3-c3cccnc3)nc21,test_scaffolds
COc1ccc(OCc2nc(C(=O)NC3CCNC3=O)co2)cc1,test_scaffolds
CN1CCN2CCN(C(=O)c3cc(=O)c4ccccc4[nH]3)CC2C1=O,test_scaffolds
Cc1nn(C)cc1Cn1ccnc1-c1ccc(C#CC(C)(C)O)s1,test_scaffolds
COCC(=O)Nc1cccc(-c2ccc3c(c2)OCO3)c1,test_scaffolds
CCn1c(C2CCN(C(=O)c3cccc(F)c3OC)CC2)n[nH]c1=O,test_scaffolds
CCOc1cccc(-c2ccc(C(=O)NC)s2)c1,test_scaffolds
CC(=O)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)NCc1nnc(-c2ccccc2)o1,test_scaffolds
C#CCN1CCC(C(=O)N2CCCc3c(C)ccc(OC)c32)CC1,test_scaffolds
Cc1cnc(C(=O)N(C)CC(=O)c2ccc(O)cc2)cn1,test_scaffolds
COc1cccc2c1OCC(C(=O)N(C)Cc1[nH]nc3c1CCC3)C2,test_scaffolds
COc1cc(F)c(-c2cc(C(C)(C)O)nc(N)c2C#N)cc1OC,test_scaffolds
COc1cc(C(=O)N2Cc3cnc(C(C)(C)C)nc3C2)ccn1,test_scaffolds
CC(C)(C)c1ncc2c(n1)CN(c1nccc(N3CCC(O)C3)n1)C2,test_scaffolds
Cc1n[nH]c(C)c1Cc1nncn1-c1ccccc1Cl,test_scaffolds
CN(C)C(=O)c1cncc(N2Cc3cnc(C(C)(C)C)nc3C2)n1,test_scaffolds
CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)c1cccc(C#N)c1,test_scaffolds
COc1cc(-c2ccc(O)c(-c3ccno3)c2)cc(OC)c1OC,test_scaffolds
O=C(Cc1nc(-c2ccccc2)n[nH]1)NCc1ccc2nonc2c1,test_scaffolds
CC(NC(=O)C1(c2ccc(Cl)cc2)CCC1)c1cnn(C)c1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1cc(CN2CCOCC2)on1,test_scaffolds
C=CCOc1ccccc1-c1c(C#N)c(N)nc2c1C1CCC(C2)N1C,test_scaffolds
CCc1csc(CNC(=O)c2ccc(N3CCCC3C)nc2)n1,test_scaffolds
Cc1nc(CC(=O)N(C)Cc2c[nH]nc2-c2ccccc2)c(C)s1,test_scaffolds
CCc1csc(CNC(=O)c2ccc(NCCO)nc2)n1,test_scaffolds
Cc1cccc(-n2cnnc2Cc2c(C)n[nH]c2C)c1,test_scaffolds
CNS(=O)(=O)c1ccc(-c2cc(C(C)C)nc(N)c2C#N)cc1,test_scaffolds
Cc1cc(=O)oc2cc(OC(=O)C3CCCO3)ccc12,test_scaffolds
O=C(CCCc1nc2ccccc2c(=O)[nH]1)OCc1cccc(F)c1,test_scaffolds
CC(C)(C(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccccc1,test_scaffolds
COc1cccc(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)c1,test_scaffolds
Cc1ncsc1CCOC(=O)C1CC(=O)N(Cc2ccco2)C1,test_scaffolds
Fc1ccc(C2(c3noc(CSc4ncn[nH]4)n3)CCOC2)cc1,test_scaffolds
COc1cccc(-c2cn[nH]c2C2CCN(C(C)=O)CC2)c1,test_scaffolds
Cc1n[nH]c(C)c1Cc1n[nH]c(=O)n1-c1ccc(F)cc1F,test_scaffolds
Cc1ccc(CN(Cc2ccncc2)Cc2nc3ccccc3[nH]2)s1,test_scaffolds
CCCN(Cc1ccccc1F)C(=O)c1ccc[nH]1,test_scaffolds
CN(CCc1ccccn1)C(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
c1ccc(-n2nnnc2-c2cccc3[nH]ccc23)cc1,test_scaffolds
CNC(=O)CC1C(=O)NCCN1Cc1cc2ccccc2[nH]1,test_scaffolds
CN1CCOC(CCNS(=O)(=O)N2CCc3ccccc3C2)C1,test_scaffolds
CC(C)C(CO)NC(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
CCN1CCOC(CCNC(=O)c2cc3ccccc3oc2=O)C1,test_scaffolds
Cc1nc(N2CCCC2)nc(N2CCCC(c3ccn[nH]3)C2)c1C,test_scaffolds
CC(C)Nc1cc(-c2cccc3[nH]ccc23)ncn1,test_scaffolds
CCc1c(C(=O)NC(C)Cc2cc(C)n[nH]2)csc1C,test_scaffolds
CC(C)Cc1ncc2c(n1)CN(c1cncc(C(=O)N(C)C)n1)C2,test_scaffolds
COc1nc(OC)nc(-c2c(Cl)cccc2OC)n1,test_scaffolds
Cc1cc(-n2nc(-c3ccccc3)nc2-c2ccc(C)[nH]c2=O)ccn1,test_scaffolds
Cc1n[nH]c(SCCNC(=O)Cc2ccc3c(c2)OCO3)n1,test_scaffolds
CCOc1ncccc1-c1cnn(CC(=O)NC)c1,test_scaffolds
Cc1cc(C(=O)N(C)Cc2ncc[nH]2)sc1-c1ccccc1,test_scaffolds
Nc1cc(N2Cc3cnn(CCO)c3C2)nc(N2CCOCC2)n1,test_scaffolds
O=c1[nH]nc(CCNCc2nc(-c3ccco3)no2)[nH]1,test_scaffolds
Cc1nc(CCC(=O)N(C)Cc2ccccc2C(F)(F)F)n[nH]1,test_scaffolds
Cc1cccnc1C(C)NC(=O)Cc1ccc(-n2nnnc2C)cc1,test_scaffolds
CC(CNC(=O)c1cccs1)N(C)c1ccccc1,test_scaffolds
COc1ccccc1OC1CN(C(=O)c2cn3ccsc3n2)C1,test_scaffolds
CC(O)C(=O)N1CCC(c2[nH]ncc2-c2cccc(F)c2)CC1,test_scaffolds
CC(=O)Nc1ccc(C(=O)N(C)CCC2(O)CCCC2)c(C)c1,test_scaffolds
O=C(c1c[nH]nc1C1CCCCC1)N1CC=CCC1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
CN(CCO)C(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
COc1nc2c(cc1C(=O)Nn1c(C)cc(C)cc1=O)CCC2,test_scaffolds
CCn1c(C2CCN(c3nccnc3N(C)C)CC2)n[nH]c1=O,test_scaffolds
Cc1ccc2c(c1)C(CC(=O)NCc1n[nH]c3c1CCC3)C(=O)N2,test_scaffolds
Cc1ccccc1SCC(=O)NC(C)c1cnn(C)c1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N(C)Cc3nncn3C(C)C)n[nH]2)cc1,test_scaffolds
COc1cccc(COC(C)C(=O)Nc2cc(C(C)C)n[nH]2)c1,test_scaffolds
O=C(NCC1CC(=O)N(C2CCCC2)C1)c1ccc2[nH]cnc2c1,test_scaffolds
Cc1c(-c2nccn2CCn2ccnc2)oc2ccccc12,test_scaffolds
Cc1nc[nH]c1C(=O)NCc1cccnc1N(C)Cc1ccccc1,test_scaffolds
Cc1ccsc1C1CCN(C(=O)c2n[nH]c3c2CCC3)CC1O,test_scaffolds
OCc1cc2ccccc2nc1N1CCC(O)(CO)CC1,test_scaffolds
O=C(c1cc(-c2ccccc2)[nH]n1)N(Cc1nccs1)C1CC1,test_scaffolds
Cc1ccsc1CN(C(=O)c1cnc2ccccc2c1)C1CC1,test_scaffolds
O=C(c1coc(COc2ccc3ncccc3c2)n1)N1CCC1,test_scaffolds
CCc1cc(C#N)c(NC(=O)c2cnc(-c3ccccc3)nc2)s1,test_scaffolds
CCNC(=O)C(C)NC(=O)c1ccc2cccnc2c1O,test_scaffolds
CCN(C(=O)c1ccc2c(C)cc(C)c(O)c2n1)C(C)CO,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2cccc3c2OCC3)c(=O)n1,test_scaffolds
CSc1ncc(CN2CCCC2c2nc(C(C)C)no2)cn1,test_scaffolds
CCn1c(CC2CCN(C(=O)c3cnccn3)CC2)nn(C)c1=O,test_scaffolds
c1ccc(CCc2n[nH]c(C(Cc3cnc[nH]3)n3cccc3)n2)cc1,test_scaffolds
O=C(c1cnccn1)N1CCCC(c2[nH]ncc2Cc2ccccc2)C1,test_scaffolds
Cc1cc(F)cc(-c2c(C#N)c(N)nc3c2C2CCC(C3)N2C)c1,test_scaffolds
CCCC1COCCN1C(=O)c1c[nH]c(=O)[nH]c1=O,test_scaffolds
Cc1ccc(-c2n[nH]cc2C2CC(=O)Nc3cc4c(cc32)OCO4)cc1,test_scaffolds
O=C(NCC(O)c1ccccc1)c1cc(CN2CCOCC2)on1,test_scaffolds
CC(c1ccccn1)N(C)C(=O)CCN1C(=O)COc2ccccc21,test_scaffolds
Cc1cc(-c2cc(-c3ccc(O)cc3)c(C#N)c(N)n2)c(C)o1,test_scaffolds
CCNc1nc(C)c(C(=O)NCCC2CN(C)CCO2)s1,test_scaffolds
Cc1cc(-c2cc(-c3ccccn3)nc(N)c2C#N)oc1C,test_scaffolds
CCc1cc(C(=O)N2Cc3cnc(C(C)(C)C)nc3C2)ccn1,test_scaffolds
COc1nc(C)c(-c2cccc(CN3CCOCC3)c2)c(C)c1C#N,test_scaffolds
O=C(c1ccc(=O)[nH]c1)N1CCCC2(C=Cc3ccccc3O2)CC1,test_scaffolds
Cn1ccnc1-c1c(-c2ccccc2)ncn1CCc1n[nH]c(=O)[nH]1,test_scaffolds
CN(CCc1nc2ccc(F)cc2[nH]1)Cc1cnn2cccnc12,test_scaffolds
CC(C)c1nc(CNC(=O)c2ccc(N3CCC(O)CC3)nc2)no1,test_scaffolds
N#Cc1c(N)nc2c(c1-c1ccc(OCCO)cc1)CCCC2,test_scaffolds
Cc1nc[nH]c1C(=O)N1CCC(CO)(CCCc2ccccc2)CC1,test_scaffolds
Cc1ccccc1-c1cn[nH]c1C1CCN(C(=O)CNC(N)=O)CC1,test_scaffolds
O=C(Cc1ccccn1)N1CCC(c2ccccc2Cl)C1,test_scaffolds
Cc1nc(C)n(CCCNC(=O)c2cc(=O)[nH]c(=O)[nH]2)n1,test_scaffolds
CCN1CCOC(CCNC(=O)c2cccc3c2OCC3)C1,test_scaffolds
Cc1nc[nH]c1-c1c(-c2ccccc2)ncn1CC1CCOCC1,test_scaffolds
COC(=O)c1cccc(-c2c(C#N)c(N)nc3c2C2CCC(C3)N2C)c1,test_scaffolds
Cc1cc(C)n(CC2(CNC(=O)C3CC4C=CC3C4)CC2)n1,test_scaffolds
CCS(=O)(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
O=C(CN1CCOCC1)N1CCC(c2ccc3c(c2)OCO3)C(O)C1,test_scaffolds
Cc1nc(CCNC(=O)c2cc(C(C)C)on2)sc1C,test_scaffolds
CCc1cc(C(=O)N2Cc3cnc(CC(C)C)nc3C2)ccn1,test_scaffolds
CC(Cn1cccn1)C(=O)N1Cc2cnn(CCO)c2C1,test_scaffolds
O=C(NCc1ccc2sccc2c1)c1ccc(O)cc1,test_scaffolds
COc1cc(C(=O)NCCn2nc(C)c(Cl)c2C)ccc1O,test_scaffolds
Cc1nc(C)n(CCCNC(=O)C23CCC(C)(OC2=O)C3(C)C)n1,test_scaffolds
COc1ccc(C)cc1-n1cnnc1Cn1ccnc1,test_scaffolds
CCc1nc(-c2c(-c3ccccc3)ncn2C(C)c2ncn[nH]2)c(C)[nH]1,test_scaffolds
CCC(O)C(=O)N1CCC(c2[nH]ncc2-c2ccccc2C)CC1,test_scaffolds
O=C(c1onc2ccccc12)N1CCC2(CC1)NCCNC2=O,test_scaffolds
O=C1CCC2(CCN1)CCN(C(=O)Cc1cn3ccsc3n1)CC2,test_scaffolds
Cc1ccc2nc(CCCNC(=O)c3cc(=O)[nH]c(=O)[nH]3)[nH]c2c1C,test_scaffolds
COc1ncccc1C(=O)N(Cc1cnn(C)c1)C1CC1,test_scaffolds
CCc1cc(CN(C)Cc2cc(=O)n3c4c(cccc24)CCC3)on1,test_scaffolds
O=C(CCc1ccc(=O)[nH]n1)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
Cc1cc(C)n(CCCn2ccnc2-c2c(F)ccc(F)c2F)n1,test_scaffolds
O=C(c1cc[nH]n1)N1CCOc2c(O)cc(-c3cccnc3)cc2C1,test_scaffolds
Cc1ccc2[nH]cc(-c3ccc(C(=O)N(C)C)o3)c2c1,test_scaffolds
Cn1c(=O)c2[nH]c(-c3ccc(S(C)(=O)=O)cc3)nc2n(C)c1=O,test_scaffolds
CCN(C(=O)c1cc(CN2CCOCC2)on1)C(C)C,test_scaffolds
CN(Cc1ncc[nH]1)C(=O)c1nc2ccccc2s1,test_scaffolds
Cc1noc(CN(C)Cc2cnc(N3CCOCC3)nc2)n1,test_scaffolds
CC(C)c1cc(C(=O)N2CCC(O)(CO)CC2)[nH]n1,test_scaffolds
Cc1cccc(-c2nc(N)nc3c2CN(C(=O)c2cc(N)[nH]n2)C3C)c1,test_scaffolds
CC(C)(C)c1ncc2c(n1)CN(C(=O)c1cnc3ccccc3c1)C2,test_scaffolds
CC(C)N(C(=O)c1cc(CN2CCOCC2)on1)C(C)C,test_scaffolds
O=C(c1c[nH]c(=O)c(Cl)c1)N1CCC(c2ccncc2)CC1,test_scaffolds
CC(C)c1ocnc1C(=O)N1CCC(O)(CO)CC1,test_scaffolds
CNC(=O)c1[nH]nc2c1CN(Cc1nc(-c3ccco3)no1)CC2,test_scaffolds
NC(=O)c1cnc2n1CCN(C(=O)c1ccc3c(c1)CCO3)C2,test_scaffolds
CC1=C(C(=O)NCc2csc(-c3cnccn3)n2)C(C)NC(=O)N1,test_scaffolds
Cc1cc(=O)[nH]c(CCNC(=O)C(O)c2ccccc2)n1,test_scaffolds
CCNC(=O)N1CCC(NC(=O)c2ccc(OCC)o2)CC1,test_scaffolds
COc1cc(-c2nc(Cn3cc(C)cn3)c(C)o2)cc2c1OCO2,test_scaffolds
CCc1nc(C2CCCN(C(=O)CCc3c(C)nn(C)c3C)C2)no1,test_scaffolds
CCc1nc(C2CCCN(C(=O)c3ccc(=O)[nH]c3)C2)no1,test_scaffolds
CCc1nc(C2CCCN(C(=O)c3cccc(Cl)c3)C2)no1,test_scaffolds
CCc1nc(C2CCCN(C(=O)c3ccc(OC)cc3)C2)no1,test_scaffolds
CCc1nc(C2CCCN(C(=O)c3ccccc3F)C2)no1,test_scaffolds
CCc1nc(C2CCCN(C(=O)c3ccccc3Cl)C2)no1,test_scaffolds
CCc1nc(C2CCCN(C(=O)c3ccccc3O)C2)no1,test_scaffolds
CCc1nc(C2CCCN(C(=O)c3ccc(F)cc3)C2)no1,test_scaffolds
CCc1nc(C2CCCN(C(=O)c3ccc(Cl)cc3)C2)no1,test_scaffolds
COCc1cc(CC2CC(NC(=O)c3ccccc3)C2(C)C)no1,test_scaffolds
CC1(C)C(Cc2cc(CO)on2)CC1NC(=O)C1CCCC1,test_scaffolds
COc1ccc(C(=O)NC2CC(Cc3cc(CO)on3)C2(C)C)cc1,test_scaffolds
CCCc1ccc(C(=O)N2CCCS2(=O)=O)cc1,test_scaffolds
CC(C)CC1CN(C(=O)c2ncoc2C(C)C)CCC1(C)O,test_scaffolds
CC(C)Cc1ncc2c(n1)CN(C(=O)c1cnc3ccccc3c1)C2,test_scaffolds
Fc1ccc(Cn2ncc3c2CN(c2ncnc4[nH]ccc24)C3)cc1,test_scaffolds
CCOCC(=O)N1CCC(c2[nH]ncc2-c2cccc(OC)c2)CC1,test_scaffolds
CC(NC(=O)CCc1c[nH]c2ccccc12)c1cn2ncsc2n1,test_scaffolds
Cc1nc(-c2ccccc2)c(C(=O)Nc2cnc3n2CCCC3)s1,test_scaffolds
CC(C)c1ccc(N2CCC(CO)(Cc3ccccc3)CC2)nn1,test_scaffolds
CNc1ncccc1C(=O)NCCC(=O)N1CCC(C)CC1,test_scaffolds
CC(C)(C)c1ncc2c(n1)CN(c1ncc(F)c(N3CCCC3)n1)C2,test_scaffolds
CCc1ccc(-n2c(-c3cnccn3)n[nH]c2=O)cc1,test_scaffolds
CCC(C)N(CC)C(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
CCC1C=CCN1C(=O)c1coc(COc2cccc(F)c2)n1,test_scaffolds
Cc1cnc(C)c(N2CCCC(CO)(Cc3ccccc3C)C2)n1,test_scaffolds
O=C(NCCC1CN(Cc2ccco2)CCO1)c1ccc[nH]1,test_scaffolds
CC(=O)NCCC1CN(Cc2ccc3ccccc3n2)CCO1,test_scaffolds
CCc1cc(C(=O)N2CCC(c3ccc4c(c3)OCO4)C(O)C2)[nH]n1,test_scaffolds
COc1ccc(-c2cc(-c3cncn3C)c(C#N)c(N)n2)c(OC)c1,test_scaffolds
CCCc1ccc(S(=O)(=O)N2CCC3(CC2)CNC(=O)C3)cc1,test_scaffolds
CSc1cccc(CN(C)C(=O)Cc2c(O)n[nH]c2C)c1,test_scaffolds
CN(Cc1cccc2ncccc12)Cc1cnn2cccnc12,test_scaffolds
O=C(NC1CC2C(=O)NCC(=O)N2C1)c1cccc2c1NCCC2,test_scaffolds
CN(Cc1nc2ccccc2n1C)C(=O)C1Cc2ccccc2CN1,test_scaffolds
CCN1C(=O)COCC1C(O)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
CCN1C(=O)COCC1C(O)c1ccc(NC(=O)C2CCC2)cc1,test_scaffolds
CC(c1ccccc1)n1nnnc1N1CCC(O)(CO)CC1,test_scaffolds
COC(=O)c1cncc(N2Cc3cnc(C(C)(C)C)nc3C2)n1,test_scaffolds
O=C(NC1CCNC1=O)c1coc(COc2cccc(F)c2)n1,test_scaffolds
CC(C)CN1C(=O)COCC1C(O)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
CN1C(=O)COCC1C(O)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
CN1C(=O)COCC1C(O)c1ccc(NC(=O)C2CCC2)cc1,test_scaffolds
O=C1COC2CN(Cc3ccncc3)CC2N1CC1CC1,test_scaffolds
CC(C)N1C(=O)COC2CN(c3ncccn3)CC21,test_scaffolds
CN1C(=O)COC2CN(c3ccc(C#N)cn3)CC21,test_scaffolds
COCCN1C(=O)COC2CN(c3ncccn3)CC21,test_scaffolds
COCCN1C(=O)COC2CN(c3ccc(C#N)cn3)CC21,test_scaffolds
COCCN1C(=O)COC2CN(c3nccc(C(F)(F)F)n3)CC21,test_scaffolds
COCCN1C(=O)COC2CN(c3nccc(OC)n3)CC21,test_scaffolds
O=C(c1ccccn1)N1CC2OCC(=O)N(Cc3ccccc3)C2C1,test_scaffolds
O=C(c1ccncc1)N1CC2OCC(=O)N(CC3CCCCC3)C2C1,test_scaffolds
O=C(C1CC1)N1CC2OCC(=O)N(Cc3ccncc3)C2C1,test_scaffolds
O=C(c1ccno1)N1CC2OCC(=O)N(Cc3ccncc3)C2C1,test_scaffolds
CC(=O)N1CC2OCC(=O)N(Cc3ccccn3)C2C1,test_scaffolds
CS(=O)(=O)N1CC2OCC(=O)N(Cc3ccccn3)C2C1,test_scaffolds
CCNC(=O)N1CC2OCC(=O)N(Cc3ccccn3)C2C1,test_scaffolds
COCCN1C(=O)COC2CN(S(=O)(=O)c3ccccc3)CC21,test_scaffolds
OCCc1cc(CC2(NCc3ccc4c(c3)OCO4)COC2)no1,test_scaffolds
Cn1cccc1CNC1(Cc2cc(-c3ccc(F)cc3)on2)COC1,test_scaffolds
COCc1cc(CC2(NCc3ccc4c(c3)OCO4)COC2)no1,test_scaffolds
OCc1cc(CC2(NCc3c[nH]c4ccccc34)COC2)no1,test_scaffolds
OCc1cc(CC2(NCc3ccc4c(c3)OCO4)COC2)no1,test_scaffolds
c1coc(CNC2(Cc3cc(CN4CCOCC4)on3)COC2)c1,test_scaffolds
Cc1ccc(CNC2(Cc3cc(CN4CCOCC4)on3)COC2)o1,test_scaffolds
Cc1nc(NC2CC2c2ccccc2)c2cnn(C)c2n1,test_scaffolds
CC(NC(=O)Cc1cccc(Cl)c1)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
c1cc(-c2cc3ccccc3[nH]2)cc(-n2cnnc2)c1,test_scaffolds
Cc1cccc2[nH]c(CCN3CC(=O)N4CCC(O)CC4C3=O)nc12,test_scaffolds
Cc1ccccc1-c1nc(COc2ccc(C(N)=O)cc2)c(C)o1,test_scaffolds
CCC1CN(C(=O)CCC(=O)Nc2cccc(O)c2)CCC1(C)O,test_scaffolds
CCn1cc(-c2ccc(OC)c3ncccc23)c(C)n1,test_scaffolds
c1ccc(CCc2n[nH]c(-c3cn[nH]c3-c3cccs3)n2)cc1,test_scaffolds
CCCN(CC#Cc1ccccc1)C(=O)c1cc(C)[nH]c(=O)c1,test_scaffolds
CCc1ncc2c(n1)CN(C(=O)C(C)Sc1nc(C)cc(C)n1)C2,test_scaffolds
O=C(C1CCOC1)N1CCC(c2cc(Cc3ccccc3)n[nH]2)CC1,test_scaffolds
COC(C)(C)C(=O)N1CCC(c2[nH]ncc2-c2cccc(C)c2)CC1,test_scaffolds
CCn1c(C2CCCN(c3ncnc4[nH]cnc34)C2)n[nH]c1=O,test_scaffolds
CCCN(C(=O)c1cn(CC)c2nc(C)ccc2c1=O)C1CCCC1,test_scaffolds
O=C(Cc1cccnc1)N1CCC(c2ccc3ccccc3c2)C(O)C1,test_scaffolds
CCOC1COCC1NC(=O)Cc1cc(F)ccc1C,test_scaffolds
Cc1ccc(N2CCCC(c3[nH]ncc3-c3ccc(F)cc3)C2)nn1,test_scaffolds
Cc1ccc(OCC(N)=O)c(-n2ncc3cccnc32)c1,test_scaffolds
CC1(C)CNC(=O)c2nc(CCc3ccncc3)[nH]c2C1,test_scaffolds
Cc1n[nH]c(C)c1Cc1nncn1-c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(COc1cccnc1)NCc1nncn1C1CCCCC1,test_scaffolds
O=C(Cc1noc2ccccc12)NCc1ccccc1-n1ccnc1,test_scaffolds
O=C(Cc1cccc(Cl)c1)N1CCN(Cc2cscn2)CC1,test_scaffolds
CC(C)Cc1ncc2c(n1)CN(C(=O)c1cccc(-c3ccco3)c1)C2,test_scaffolds
CC(C)(NC(=O)c1cccs1)C(=O)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
O=C(c1coc(COc2cccc(F)c2)n1)N1CCC(O)C(O)C1,test_scaffolds
CNC(=O)c1ccc(-c2cc3ccccc3nc2OC)o1,test_scaffolds
COc1ccc(CN2CCN3CCN(C)C(=O)C3C2)cc1F,test_scaffolds
O=c1[nH]nc(Cc2cccnc2)n1CCc1ccccc1,test_scaffolds
CCn1cc(CNC(=O)c2cnc(-c3cccnc3)nc2)cn1,test_scaffolds
CC(O)CNC(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
CN1C2CCC1c1c(nc(N)c(C#N)c1-c1cccc(C#N)c1)C2,test_scaffolds
Cc1cc2c(F)ccc(C)c2nc1N1CCC(O)(CO)CC1,test_scaffolds
COc1cc(OC)cc(-c2cc(C(C)C)nc(N)c2C#N)c1,test_scaffolds
CCn1ccnc1Cn1cnc(-c2ccccc2)c1-c1c(C)n[nH]c1C,test_scaffolds
Cc1nc(CC(C)C)cc(C(=O)NCc2csc(C)n2)n1,test_scaffolds
CN(C)c1ccc(-c2c(C#N)c(N)nc3c2C2CCC(C3)N2C)cc1,test_scaffolds
c1cc(-c2nccn2CCCn2ccnc2)ccn1,test_scaffolds
Cc1nc2c(c(=O)n1C)CCN(Cc1c[nH]nc1-c1ccccc1)CC2,test_scaffolds
OCc1ccc(-c2cn(CCC3=CCCCC3)nn2)o1,test_scaffolds
Cc1nc[nH]c1-c1n[nH]c(=O)n1CCc1ccccc1,test_scaffolds
O=C(c1cccc(-c2nc[nH]n2)c1)N1CCOC2CCCCC21,test_scaffolds
Cc1[nH]c2ccccc2c1C1=CCN(C(=O)NCc2ccnn2C)CC1,test_scaffolds
Cc1ccoc1C(=O)NCC1CN(S(C)(=O)=O)CCO1,test_scaffolds
COCc1ncc(CN2CCCC(c3ccn[nH]3)C2)cn1,test_scaffolds
CC(C)(C)C(CO)NC(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
COc1ccc(Cn2ccnc2-c2ccnc(C(C)C)n2)cc1,test_scaffolds
Cc1ccc(C2(C(=O)N3Cc4cnc(C(C)(C)C)nc4C3)CC2)cc1,test_scaffolds
Cc1nc(N2Cc3cnn(CCO)c3C2)cc(-n2cccn2)n1,test_scaffolds
CCCN(CC)C(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
O=C(NCC1CCOC1)c1cc(COc2ccc3c(c2)OCO3)[nH]n1,test_scaffolds
Cc1ccc(-c2ccc(S(N)(=O)=O)cc2F)c(-n2cccn2)c1,test_scaffolds
Cc1ccc(N2CCC(CO)(Cc3cccc(F)c3)CC2)nn1,test_scaffolds
COc1ccc(CCCNC(=O)c2ccc(N3CC(O)C3)nc2)cc1,test_scaffolds
Nc1cc(C(=O)N2CCC(c3ccc4ccccc4c3)C(O)C2)ccn1,test_scaffolds
CC(=O)NC(C)c1ccc(-c2ccc3c(c2)OCO3)cc1,test_scaffolds
CCC(CO)NC(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
Cc1cccnc1CC(C)N(C)C(=O)c1cccs1,test_scaffolds
CC(C)c1nc(CNC(=O)c2ccc(N3CCCCC3)nc2)no1,test_scaffolds
Cc1ccc(N2CCCC(CO)(CCCc3ccccc3)C2)nn1,test_scaffolds
CCC(=O)N1CCC(c2[nH]ncc2-c2cccc(C)c2)CC1,test_scaffolds
CN(Cc1nc2ccccc2n1C)C(=O)C1CCCO1,test_scaffolds
Cc1ccc(-c2ncccc2C#N)c(-n2cccn2)c1,test_scaffolds
Cc1ccc2c(c1)C(NC(=O)c1ncc[nH]1)CC(C)(C)O2,test_scaffolds
COc1ccc2c(ccn2CC(=O)N(C)c2cccc(C#N)c2)c1,test_scaffolds
CSc1cc(C(=O)Nc2cc(Br)c[nH]c2=O)ccn1,test_scaffolds
CC(=O)Nc1cc(NC(=O)c2c(C)nn3cccnc23)ccc1Cl,test_scaffolds
CCc1nc(C2CCCN(C(=O)C(C)n3ccnc3)C2)no1,test_scaffolds
CCc1nc(C2CCCN(C(=O)c3cc(F)cc4[nH]cnc34)C2)no1,test_scaffolds
CCc1nc(C2CCCN(C(=O)CN3CCCNC3=O)C2)no1,test_scaffolds
CCc1nc(C2CCCN(C(=O)c3cccc(C(N)=O)c3)C2)no1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2ccc3cc[nH]c3c2)c(Cl)c1,test_scaffolds
Cc1nc(N(C)C)nc(N2CCC3(CCC(=O)N(C)CC3)CC2)c1C,test_scaffolds
O=c1[nH]ccn1CCN1CCc2onc(-c3ccc(F)c(F)c3)c2C1,test_scaffolds
N#Cc1cccnc1N1CCCC(CO)(CCCc2ccccc2)C1,test_scaffolds
N#Cc1cc2c(=O)n(C3COC4(CCCC4)C3)ccc2[nH]c1=O,test_scaffolds
Cc1ccc(SC(C)C(=O)N(C)Cc2ncc[nH]2)cc1,test_scaffolds
CC(=O)c1cc(C(=O)Nc2cnc3n2CCCC3)c(=O)[nH]c1C,test_scaffolds
Cc1cnc(C)c(N2CCOc3c(O)cc(-c4cccnc4)cc3C2)n1,test_scaffolds
CCCc1nc(C)c(CNC(=O)Cc2ccccn2)s1,test_scaffolds
CCC1CN(C(=O)c2ccc3c(c2)nnn3C)CCC1(C)O,test_scaffolds
COc1ccc(-c2cc(C)cnc2-n2cnnc2)cn1,test_scaffolds
COc1c(F)cccc1C(=O)N(C)C(C)c1nc(C)sc1C,test_scaffolds
Cc1n[nH]c(C)c1Cc1nncn1-c1ccccc1,test_scaffolds
Cc1cc(-c2cccc(O)c2)nc(-c2ccccc2O)n1,test_scaffolds
O=C(NCCn1cc(C2CC=CCC2)nn1)c1ccccc1Cl,test_scaffolds
Cc1ccc2nc(CNCc3ccccc3-n3ccnc3C)[nH]c2c1C,test_scaffolds
CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CCc1ccc(=O)[nH]n1,test_scaffolds
Cc1ccoc1C(=O)NCCC(=O)Nc1cccc2ccccc12,test_scaffolds
CC1=C(C(=O)N2CCN(c3ncccc3C#N)CC2)C(C)NC(=O)N1,test_scaffolds
CCn1c(-c2cccnc2OC)nc2cc(C(=O)OC)cnc21,test_scaffolds
Cc1cc(-c2c(-c3ccccc3)ncn2Cc2c(C)noc2C)[nH]n1,test_scaffolds
CCN(CCOC)Cc1cnc2c(-c3ccccc3)cnn2c1,test_scaffolds
CN(CCOc1ccccc1)c1ncccc1C#N,test_scaffolds
CC(C)(CNc1ncc(C(F)(F)F)cc1Cl)N1CCOCC1,test_scaffolds
O=S(=O)(c1ccc(N2CCC(O)CC2)nc1)N1CCCCC1,test_scaffolds
O=c1c(Cl)c(NC2CCC(O)CC2)cnn1Cc1ccccc1,test_scaffolds
Clc1ccc(CNc2ncccn2)c(Cl)c1,test_scaffolds
O=S(=O)(c1ccc(N2CCCC(O)C2)nc1)N1CCCCC1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCC(c3noc(C)n3)CC2)cc1,test_scaffolds
Cc1nc(C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)no1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)N2CCC(c3noc(C)n3)CC2)c1,test_scaffolds
Cc1nc(C2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)no1,test_scaffolds
Cc1nc(C2CCN(S(=O)(=O)c3ccccc3Cl)CC2)no1,test_scaffolds
CCNC(=O)NC1(C(=O)NCCCN2CCOCC2)CCCC1,test_scaffolds
CCn1c(C2CCN(C(=O)c3cnn4cc[nH]c34)CC2)n[nH]c1=O,test_scaffolds
COc1cc(-c2cc(C3CC3)c(C#N)c(N)n2)cc(OC)c1OC,test_scaffolds
Cc1cccc(-n2cnnc2Cc2cccnc2)c1,test_scaffolds
COCc1cc(CNC(=O)c2cccc3c2OCC3)n[nH]1,test_scaffolds
O=C(NCCO)c1cc2n(n1)CCN(Cc1ccccc1)C2,test_scaffolds
Cc1n[nH]c(C)c1CCc1nncn1C(C)c1ccccc1,test_scaffolds
CCCCn1ncc2c1NC(=O)CC2c1c[nH]nc1C1CCCCC1,test_scaffolds
Cc1ccc(CC2(NC(=O)Cc3ccncc3)CC2)cc1,test_scaffolds
CN(CCCc1ccccc1)C(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
CCc1nc(C)c(C(=O)NCc2noc(-c3ccco3)n2)o1,test_scaffolds
CNC(=O)c1n[nH]c2c1C(c1c[nH]nc1C1CCCCC1)CC(=O)N2,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)Nn1c(C)cc(C)cc1=O,test_scaffolds
CCc1cc(N2Cc3cnn(CCO)c3C2)nc(N2CCOCC2)n1,test_scaffolds
COc1cccc(OCC(=O)N2CCC(O)(CO)CC2)c1,test_scaffolds
Nc1ncc(C(=O)N2CCCC(c3ccn[nH]3)C2)c(-c2ccccc2)n1,test_scaffolds
COc1ncc(-c2nccn2CCCN2CCCC2=O)cn1,test_scaffolds
CCn1nc(CC(C)C)cc1C(=O)N1Cc2cnn(CCO)c2C1,test_scaffolds
Cc1cc(C)c2c(c1)NC(=O)C2CC(=O)NCc1n[nH]c2c1CCC2,test_scaffolds
Cc1c(CN(C)C(=O)Cn2ccnc2-c2ccccc2)cnn1C,test_scaffolds
CCC1C=CCN1C(=O)c1coc(COc2ccc(OC)cc2)n1,test_scaffolds
Cc1cc(C(=O)CN2CCN(C(=O)OC(C)(C)C)CC2)c(C)[nH]1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)CN1CC(C)OCC1C,test_scaffolds
CC1CN(CC(O)COc2ccc3c(c2)OCO3)C(C)CO1,test_scaffolds
CCC(NC(=O)Cn1nnc2ccccc2c1=O)c1ccccn1,test_scaffolds
Cn1nccc1C(=O)N1CCC(c2ccc3c(c2)OCO3)C(O)C1,test_scaffolds
CCCC1COCCN1C1CCN(C(=O)c2cccs2)CC1,test_scaffolds
Cn1c(C(=O)Nc2cnc3n2CCCC3)cc2ccccc21,test_scaffolds
Cc1ccccc1Oc1ncccc1CNC(=O)C1CCC(O)CC1,test_scaffolds
O=c1[nH]c2cc(F)ccc2cc1CN(Cc1nccs1)C1CC1,test_scaffolds
CC(C)C(C)N(Cc1ccco1)C(=O)c1n[nH]c2c1CCC2,test_scaffolds
COc1cccc(-c2cn[nH]c2C2CCN(C(=O)CCO)CC2)c1,test_scaffolds
Cn1cc(-c2cc(-c3ccc4c(c3)OCO4)nc(N)c2C#N)cn1,test_scaffolds
Cc1n[nH]c(C)c1Cc1n[nH]c(=O)n1-c1c(C)noc1C,test_scaffolds
COc1ccccc1-c1ccc(N(C)CCc2cn[nH]c2)nn1,test_scaffolds
NC(Cc1ccc(O)cc1)C(=O)NC1CCC(n2cnnc2)CC1,test_scaffolds
Cc1nc2c(C(=O)N3CCC(O)(CO)CC3)cccc2[nH]1,test_scaffolds
Cc1cc(-c2cc(-c3ccc(C(N)=O)cc3)c(C#N)c(N)n2)c(C)o1,test_scaffolds
Cc1cccc2[nH]c(C3CCCN3C(=O)c3cc(C4CC4)n[nH]3)nc12,test_scaffolds
Cc1ncc(C(=O)N2CCC(c3ccc4ccccc4c3)C(O)C2)cn1,test_scaffolds
N#Cc1c(C2CC2)cc(-c2ccc(F)c(F)c2)nc1N,test_scaffolds
COc1ccc(OCc2nc(C(=O)N3CCC(O)C(O)C3)co2)cc1,test_scaffolds
COc1cc(C(=O)NCCC2CN(C)CCO2)nc(OC)n1,test_scaffolds
O=C(c1ccc(NCCO)nc1)N1CCC(CCn2cccn2)CC1,test_scaffolds
Cc1cc(C)n(NC(=O)C2CC(=O)c3ccccc32)c(=O)c1,test_scaffolds
Cc1ccc(-c2nnc(CNCCc3[nH]nc4c3CCCC4)o2)n1C,test_scaffolds
COc1cccc(-c2cc(C3CC3)c(C#N)c(N)n2)c1,test_scaffolds
CCc1ncc(-c2cc(-c3ccc(C)o3)nc(N)c2C#N)cn1,test_scaffolds
O=C1NCCN2CCN(c3ncnc4[nH]cnc34)CC12,test_scaffolds
CC1CCc2n[nH]c(C(=O)N(C)C3Cc4ccccc4C3)c2C1,test_scaffolds
Cc1ccc(Oc2ncccc2CNC(=O)c2[nH]cnc2C)cn1,test_scaffolds
CCOc1ccccc1-c1cc2c(cc1C(N)=O)OCO2,test_scaffolds
CCCc1cc(C(=O)N2Cc3cnn(CCO)c3C2)no1,test_scaffolds
COc1ccc(-n2ccnc2-c2cc3ccccc3[nH]c2=O)c(OC)n1,test_scaffolds
COC(C)(C)CNC(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
CCc1nc(C)c(C(=O)N2CC(Oc3ccccc3CC)C2)o1,test_scaffolds
Cc1nccnc1N1Cc2cnc(CC(C)C)nc2C1,test_scaffolds
Cc1nc(CCCNC(=O)c2c[nH]c(=O)[nH]c2=O)sc1C,test_scaffolds
Cc1cc(C)n2c(C(=O)N3C4CCC3CN(C)C(=O)C4)nnc2n1,test_scaffolds
O=C(NCCc1cnn(-c2ccccc2)c1)C1CC2C=CC1C2,test_scaffolds
COc1ncccc1-c1cc(C(C)=O)ccc1N1CCOCC1,test_scaffolds
CN1CC2CCC(CC1=O)N2S(=O)(=O)c1cccs1,test_scaffolds
CCc1n[nH]c(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1C,test_scaffolds
Cc1ccccc1-c1nc(CN2CCc3n[nH]cc3C2)c(C)o1,test_scaffolds
COc1ccccc1NC(=O)c1ccc(Cl)cc1N1CCCC1=O,test_scaffolds
O=C(CCc1nc(-c2cccs2)no1)OC1CCCC1,test_scaffolds
COC(=O)c1c(CC(=O)Oc2c(C)cccc2C)[nH]c(C(C)=O)c1C,test_scaffolds
COC1CCCC(OC(=O)CC2c3ccccc3CCN2C(C)=O)C1,test_scaffolds
NC(=O)N1CCCC(C(=O)Oc2cccc(Oc3ccccc3)c2)C1,test_scaffolds
NC(=O)N1CCCC(C(=O)Oc2ccc(-c3ccccc3)cc2)C1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)OCc1ccccn1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccccc1C#N,test_scaffolds
O=C(OCC1CCCCO1)c1ccc(Cl)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(-c2nnc(CCC(=O)OCC3CCCCO3)o2)cc1,test_scaffolds
CC(=O)N1CCc2ccccc2C1CC(=O)OC1CCCC(C)C1,test_scaffolds
Cc1c(C(=O)OC2CCCC(C)C2)sc2ncn(C)c(=O)c12,test_scaffolds
Cc1cc2ccccc2n1CC(=O)Nc1sc2c(c1C#N)CCC2,test_scaffolds
O=C(OCc1nc2ccccc2[nH]1)c1cnn(-c2ccccc2)c1,test_scaffolds
O=C(C1CC1c1ccccc1)N1CCC(c2ccncc2)CC1,test_scaffolds
CC(C)(C)c1cc(CN2CCN(c3cc(N)nc(N)n3)CC2)n[nH]1,test_scaffolds
Cc1nc(C(=O)N2CCCn3nc(C(=O)N4CCCC4)cc3C2)c[nH]1,test_scaffolds
Cc1cc(CC(C)NC(=O)Cc2nc3cc(Cl)ccc3[nH]2)[nH]n1,test_scaffolds
CC(C)CN1CC(C(=O)N2CCn3c(C(N)=O)cnc3C2)CC1=O,test_scaffolds
Cc1ccoc1C(=O)NCCc1csc(C(C)C)n1,test_scaffolds
Cc1cc(C)n(C2CCN(C(=O)c3cc(-c4cccn4C)n[nH]3)C2)n1,test_scaffolds
COC(C)(C)C(=O)N1CCC(CO)(CCCc2ccccc2)CC1,test_scaffolds
CC(C)N(CCO)C(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
CCOC(=O)c1nccn1CCCN1CCOCC1,test_scaffolds
O=C(Nc1cnc2n1CCCC2)c1cnc(Nc2ccccc2)nc1,test_scaffolds
Cc1cccn2c(CNC(=O)CCn3cncn3)cnc12,test_scaffolds
Cc1nnsc1CN(C)C(=O)c1nc2c(s1)CCCC2,test_scaffolds
Cc1cc(C)c2c(CC(=O)Nn3cnnc3)coc2c1C,test_scaffolds
COc1ccc2nc(CCN(C)C(=O)c3cc(C(C)C)on3)[nH]c2c1,test_scaffolds
Cc1ccc(C2(O)CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)nc1,test_scaffolds
Cc1ncc(C(=O)NCCC2CN(CC(C)C)CCO2)c(C)n1,test_scaffolds
CN(Cc1nc2ccccc2n1C)C(=O)c1scc2c1OCCO2,test_scaffolds
CC(C)Cc1ncc2c(n1)CN(C(=O)C1COc3ccccc3O1)C2,test_scaffolds
O=C(Nc1cnc2n1CCCC2)c1cccnc1N1CCOCC1,test_scaffolds
CN(CCCO)C(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
Nc1cc(C(=O)NCCC2CN(CC3CCCC3)CCO2)n[nH]1,test_scaffolds
CCCN(C)C(=O)c1cc(CN2CCOCC2)on1,test_scaffolds
CCOc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1CO,test_scaffolds
CCOCC1(Cn2ccc3nc(OC)c(C#N)cc3c2=O)CC1,test_scaffolds
N#Cc1ccccc1C(=O)N1Cc2cnc(-c3ccccc3)nc2C1,test_scaffolds
Cc1cc2c(cc1O)NC(=O)CC2c1cccc2[nH]ccc12,test_scaffolds
N#Cc1cccnc1N1CCC(CO)(CCOc2ccccc2)CC1,test_scaffolds
Cc1ccc(C2CCCN2C(=O)NCc2ccnn2C)cc1C,test_scaffolds
CCc1c(-c2csc(-c3ccncc3)n2)[nH]c(C)c1C(C)=O,test_scaffolds
COCCCc1nc(-c2ccc(OC(F)F)cc2)cs1,test_scaffolds
COCCCc1nc(-c2ccc(OC)c(OC)c2)cs1,test_scaffolds
Cn1c(C2CCCN2C(=O)C2CCOCC2)nc2ccccc21,test_scaffolds
C#CCN(C(=O)c1ccnc(SC)c1)C1CCCCC1,test_scaffolds
CCCC(NC(N)=O)C(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
O=C(Cn1cnnn1)N1CC=C(c2c[nH]c3ccccc23)CC1,test_scaffolds
CN(Cc1ccncc1)C(=O)CNC(=O)c1cc(F)cc(F)c1,test_scaffolds
CN(Cc1ccncc1)C(=O)c1ccc(CSc2ccccc2)cc1,test_scaffolds
COc1ccc(NC(=O)c2c(C)nn3cccnc23)c(Cl)c1,test_scaffolds
CC(C)c1cc(C(=O)OC2C(=O)OCC2(C)C)n[nH]1,test_scaffolds
CC1(C)COC(=O)C1OC(=O)C1CC1c1ccc(C(F)(F)F)cc1,test_scaffolds
CCNC(=O)NCCCOC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
CCNC(=O)NCCCOC(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1c(C(=O)OC2CCOC2)nnn1-c1cccc2cccnc12,test_scaffolds
CCC(OC(=O)c1ccn(C)c(=O)c1)c1ccc(OC)cc1,test_scaffolds
CCS(=O)(=O)NCCSc1nc2ccccc2o1,test_scaffolds
CCS(=O)(=O)NCCSc1nc2cc(Cl)ccc2o1,test_scaffolds
CCS(=O)(=O)NCCSc1cc(C)c2ccccc2n1,test_scaffolds
O=C1C(Sc2nnc(-c3cccs3)o2)CCN1c1ccccc1,test_scaffolds
Cc1nnc(SCc2noc(Cc3ccccc3)n2)s1,test_scaffolds
c1ccc(Cc2nc(CSc3nncs3)no2)cc1,test_scaffolds
N#Cc1cnc(SC2CCN(c3ccccc3)C2=O)nc1N,test_scaffolds
Cc1cc(N)nc(SC2CCN(c3ccccc3)C2=O)n1,test_scaffolds
COc1cc(Cn2cnc3c(cnn3C)c2=O)ccc1SC,test_scaffolds
CC(C)n1nnnc1SCc1noc(Cc2ccccc2)n1,test_scaffolds
O=c1oc(-c2ccco2)nn1Cc1noc(Cc2ccccc2)n1,test_scaffolds
O=S(=O)(c1ccc(N2CCCC(CO)C2)nc1)N1CCCCC1,test_scaffolds
OC(COCc1cccs1)Cn1cnc2ccccc21,test_scaffolds
Cn1ncc2c(SC3CCN(c4ccccc4)C3=O)ncnc21,test_scaffolds
Cc1nc(SCc2noc(Cc3ccccc3)n2)oc1C,test_scaffolds
O=C1C(Sc2nc(-c3cccnc3)n[nH]2)CCN1c1ccccc1,test_scaffolds
C=CCn1nnnc1SCc1noc(Cc2ccccc2)n1,test_scaffolds
Cc1cc(NC(=O)CCn2c3c(sc2=O)CCCC3)no1,test_scaffolds
CC1CCCCC1N(C)C(=O)Cn1c2c(sc1=O)CCCC2,test_scaffolds
O=c1sc2c(n1CCCOc1ccc3c(c1)OCO3)CCCC2,test_scaffolds
COC(=O)c1ccc(Cn2c3c(sc2=O)CCCC3)o1,test_scaffolds
CCS(=O)(=O)NCCn1c(-c2ccccc2C)noc1=O,test_scaffolds
Cc1ccccc1-c1noc(=O)n1CCNC(=O)OCC(F)(F)F,test_scaffolds
CS(=O)(=O)NCCSc1ccnc2ccccc12,test_scaffolds
NC(=O)CCCCSc1ccnc2ccccc12,test_scaffolds
CN(CC(F)(F)F)C(=O)CSc1ccnc2ccccc12,test_scaffolds
COC(=O)CNC(=O)C(C)Sc1ccnc2ccccc12,test_scaffolds
CS(=O)(=O)NCCCSc1ccnc2ccccc12,test_scaffolds
CC(Sc1ccnc2ccccc12)C(=O)N(C)CCC#N,test_scaffolds
CCN(CC(C)C#N)C(=O)CSc1ccnc2ccccc12,test_scaffolds
CN(C)S(=O)(=O)c1ccc(CSc2ccnc3ccccc23)o1,test_scaffolds
O=C(CSc1ccnc2ccccc12)NC(C1CC1)C1CC1,test_scaffolds
Cc1cc(NC(=O)CSc2ccnc3ccccc23)n(C)n1,test_scaffolds
CC(=O)NCCCSc1ccnc2ccccc12,test_scaffolds
O=C(NCCSc1ccnc2ccccc12)OCC(F)(F)F,test_scaffolds
CC(C)CNC(=O)C(C)Sc1ccnc2ccccc12,test_scaffolds
COC(=O)CCNC(=O)CSc1ccnc2ccccc12,test_scaffolds
c1ccc(Cc2nc(Cn3ccnc3-c3ccccn3)no2)cc1,test_scaffolds
CC(=O)Nc1nnc(SCc2noc(Cc3ccccc3)n2)s1,test_scaffolds
CN(C(=O)Cn1cc(Br)c(=O)[nH]c1=O)C1CC1,test_scaffolds
Cc1csc(N2CCN(C(=O)c3ccc(=O)n(C)c3)CC2)n1,test_scaffolds
O=C(NC1CCCC1)c1cc2c([nH]c1=O)CCCC2,test_scaffolds
O=C(NC1CCCCCC1)c1cc2c([nH]c1=O)CCCC2,test_scaffolds
CCCCCc1nnc(NC(=O)c2cc3c([nH]c2=O)CCCC3)s1,test_scaffolds
O=C(NCc1ccc2c(c1)OCCO2)c1cc2c([nH]c1=O)CCCC2,test_scaffolds
Cn1ccc(NC(=O)c2cc3c([nH]c2=O)CCCC3)n1,test_scaffolds
CCC(=O)NCC(=O)Nc1nc(-c2ccccc2C)cs1,test_scaffolds
CCC(=O)NCC(=O)Nc1nc(-c2ccccc2OC)cs1,test_scaffolds
CC1CN(C(=O)C2CCN(c3ccc(F)c(F)c3)C2=O)C(C)CO1,test_scaffolds
Cc1cc(C)cc(N2CCC(C(=O)N3CC(C)OCC3C)C2=O)c1,test_scaffolds
Cc1nc2ccc(NC(=O)c3cc4c([nH]c3=O)CCCC4)cc2o1,test_scaffolds
O=C1CCc2cc(NC(=O)c3cc4c([nH]c3=O)CCCC4)ccc2N1,test_scaffolds
CCN(CCNC(=O)c1c(C)c(C)nn(C)c1=O)c1ccccc1C,test_scaffolds
O=C(NCc1nncn1-c1ccccc1)c1cc2c([nH]c1=O)CCCC2,test_scaffolds
O=C(Cc1c[nH]c2cc(Cl)ccc12)N(Cc1ccccn1)C1CC1,test_scaffolds
Cc1cnn(CCC(=O)Nc2ccc(Cl)cc2-n2cccc2)c1,test_scaffolds
CC(NC(=O)Cc1c[nH]c2cc(Cl)ccc12)c1nncn1C,test_scaffolds
CC(NC(=O)Cc1c[nH]c2cc(Cl)ccc12)C(=O)NC1CCCC1,test_scaffolds
CCCCN(CCOC)C(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
Cn1cc(C(=O)NCc2ccccc2-n2ccnc2)ccc1=O,test_scaffolds
COC1CCN(C(=O)C23CCC(=O)N2c2ccccc2S3)CC1,test_scaffolds
CC1(C(=O)NC(C2CC2)C2CC2)CC1(Cl)Cl,test_scaffolds
O=C(NC(C1CC1)C1CC1)c1c(F)cccc1F,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NCC(C(C)C)N2CCOCC2)cc1,test_scaffolds
COc1cc(Nc2cnc3ccccc3n2)ccc1N1CCCC1=O,test_scaffolds
O=C(CCNC(=O)c1c(F)cccc1Cl)Nc1cccnc1,test_scaffolds
O=C(CCNC(=O)C1CC(=O)Nc2ccccc21)Nc1cccnc1,test_scaffolds
Cc1ccc(C(C)C)cc1OC(C)C(=O)N1CC(C(N)=O)CCC1C,test_scaffolds
CCCCN(CCOC)C(=O)c1ccnc2ccccc12,test_scaffolds
Cc1nc(C)c(C(=O)N2CCCC2C(=O)OCc2ccccc2)s1,test_scaffolds
Cn1cc(CCC(=O)N2CCCC2C(=O)OCc2ccccc2)cn1,test_scaffolds
Cn1cccc1C(=O)N1CCCC1C(=O)OCc1ccccc1,test_scaffolds
Cc1ncsc1C(=O)N1CCCC1C(=O)OCc1ccccc1,test_scaffolds
CC(=O)Nc1cc(C(=O)N2CCCc3c(C)ccc(F)c32)ccc1F,test_scaffolds
Cc1ccc(F)c2c1CCCN2C(=O)Cn1nnc(-c2ccco2)n1,test_scaffolds
Cc1ccc(F)c2c1CCCN2C(=O)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CC(=O)Nc1cccc(C(=O)N2CCCc3c(C)ccc(F)c32)c1,test_scaffolds
Cc1ccc(-c2csc(S(=O)(=O)Cc3cc(C)on3)n2)cc1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)N2CCCc3c(C)ccc(F)c32)c1,test_scaffolds
Cc1ccc(F)c2c1CCCN2C(=O)c1cccc(C(=O)N(C)C)c1,test_scaffolds
Cc1ccc(=O)n(CC(=O)N2CCCc3cc(Cl)cc(F)c32)n1,test_scaffolds
Cc1cnc(C(=O)Nc2cccc(Cn3cnc4ccccc43)c2)cn1,test_scaffolds
O=C(Cn1cnnn1)Nc1cccc(Cn2cnc3ccccc32)c1,test_scaffolds
CC(C)c1noc(CCNC(=O)CC2C=CCC2)n1,test_scaffolds
CC(C)c1noc(CCNC(=O)C2CC=CCC2)n1,test_scaffolds
COc1cc(C2(C(=O)NCCc3nc(C(C)C)no3)CC2)ccc1C,test_scaffolds
CC(C)c1noc(CCNC(=O)c2ccn(-c3cccc(F)c3)n2)n1,test_scaffolds
CC(C)c1noc(CCNC(=O)C2(c3ccc(F)cc3)CC2)n1,test_scaffolds
CC(C)c1noc(CCNC(=O)C2COc3ccccc3C2)n1,test_scaffolds
CC(C)c1noc(CCNC(=O)Cn2nc3ccccn3c2=O)n1,test_scaffolds
CC(C)c1noc(CCNC(=O)C2(c3ccc(F)cc3)CCC2)n1,test_scaffolds
CC(C)c1noc(CCNC(=O)c2ccc3ccccc3c2)n1,test_scaffolds
COc1cccc2c1OCC(C(=O)NCCc1nc(C(C)C)no1)C2,test_scaffolds
COc1ccc2c(c1)OCC(C(=O)NCCc1nc(C(C)C)no1)C2,test_scaffolds
CC(C)c1noc(CCNC(=O)C2(c3cccc(Cl)c3)CC2)n1,test_scaffolds
CC(c1cccnc1)N(C)C(=O)c1cc(C(C)(C)C)nn1C,test_scaffolds
CC(c1cccnc1)N(C)C(=O)c1cnc(-c2ccccc2)s1,test_scaffolds
Cc1nn2cccnc2c1C(=O)NCCCc1cccc(F)c1,test_scaffolds
O=C(Cn1nc2n(c1=O)CCCCC2)NCCCc1cccc(F)c1,test_scaffolds
COCC(=O)Nc1ccc(C(=O)N2CCCC2c2ccccc2)cc1,test_scaffolds
Cc1cc(C)c(C(=O)Cn2nnnc2C(C)(C)C)c(C)c1,test_scaffolds
CC(C)(C)c1nnnn1Cc1cc(Cl)cc2c1OCOC2,test_scaffolds
CN(CC1CCCCC1)C(=O)Cn1nnnc1C(C)(C)C,test_scaffolds
CC(C)(CNC(=O)c1csc(-c2ccco2)n1)NS(C)(=O)=O,test_scaffolds
Cc1nn(C)c2sc(C(=O)NCC(C)(C)NS(C)(=O)=O)cc12,test_scaffolds
CC(=O)Nc1ccc(C)cc1NC(=O)CCCNC(=O)C1CC1,test_scaffolds
CCOCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
Cc1cc(C(=O)CCC(=O)N(C)Cc2ccccc2)c(C)s1,test_scaffolds
O=C(CNC(=O)c1ccccc1OC(F)F)NCC1CCCO1,test_scaffolds
O=C(CNC(=O)c1ccc(Br)cc1)NCC1CCCO1,test_scaffolds
Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NCC3CCCO3)n2)n1,test_scaffolds
COc1ccccc1C(=O)NCC(=O)NCC1CCCO1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccccc2)cc1C,test_scaffolds
CC(NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccccc1,test_scaffolds
N#Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccccc2)cc1,test_scaffolds
O=C(CNS(=O)(=O)c1ccc(F)c(F)c1F)Nc1ccccc1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1F)C(=O)N(C)c1ccccc1,test_scaffolds
CC(OCC1CC1)C(=O)Nc1cccc(CN2CCOCC2)c1,test_scaffolds
Cn1cc(C(=O)Nc2cccc(CN3CCOCC3)c2)ccc1=O,test_scaffolds
O=C(COCc1ccccc1)NC1CCN(c2ccccc2)C1=O,test_scaffolds
Cc1c(C(=O)NC2CCN(c3ccccc3)C2=O)cnn1C,test_scaffolds
CCC(=O)N1CCCCC1C(=O)NC1CCN(c2ccccc2)C1=O,test_scaffolds
O=C(CCc1ccsc1)NC1CCN(c2ccccc2)C1=O,test_scaffolds
COc1ccc(Cl)cc1NCCC(=O)NCc1ccc(C)nc1,test_scaffolds
CCCCOc1ncccc1CNC(=O)C1(C#N)CCCC1,test_scaffolds
CC(=O)Oc1ccccc1C(=O)NCCCc1ccccc1,test_scaffolds
COc1ccc(CNC(=O)c2cccn2C)cc1OC,test_scaffolds
CCN(C)C(C(=O)NCc1nc2ccccc2n1C)c1ccccc1,test_scaffolds
CC(C)Cn1nc(C(=O)Nc2ccccc2C#N)c2ccccc2c1=O,test_scaffolds
CC(C)n1nc(C(=O)Nc2ccccc2C#N)c2ccccc2c1=O,test_scaffolds
CCOc1ccccc1N1CC(C(=O)Nc2ccccc2C#N)CC1=O,test_scaffolds
N#Cc1ccccc1NC(=O)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
O=C1CCC(C(=O)Nc2ccccc2N2CCCCC2)N1,test_scaffolds
CC(=O)c1ccc(OC(C)C(=O)N2CCC(C)CC2)cc1,test_scaffolds
O=C(Nc1ccc(-n2cnnn2)cc1)C1CC2C=CC1C2,test_scaffolds
CCNC(=O)N1CCN(C(=O)CC(C)Cc2ccccc2OC)CC1,test_scaffolds
CCCN(CC(=O)Nc1ccccc1C)C(=O)C1CCC(=O)N1,test_scaffolds
CCNC(=O)N1CCN(C(=O)Cc2csc(CC)n2)CC1,test_scaffolds
CCNC(=O)N1CCN(C(=O)CCCc2ccc(OC)cc2)CC1,test_scaffolds
COc1ccc(CN(C)C(=O)c2cccn2C)c(OC)c1,test_scaffolds
COC(=O)c1sccc1NC(=O)CC1OC(=O)c2ccccc21,test_scaffolds
CCNC(=O)N1CCN(C(=O)c2cc(C)nc3c2c(=O)[nH]n3C)CC1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2c(C)nn(CC(C)C)c2C)cc1,test_scaffolds
CSc1ccc(Cl)cc1NCC(=O)NCc1ccco1,test_scaffolds
Cc1ccc(-c2nnn(CC(=O)N=c3sccn3C)n2)cc1,test_scaffolds
CCC(NC(=O)C1CCCN(C(N)=O)C1)c1ccc(C)cc1,test_scaffolds
CC(=O)NCC1CCCN(C(=O)C(C)Oc2ccc(F)c(F)c2)C1,test_scaffolds
NC(=O)C1CCCCN1C(=O)c1cccc(CN2CCCC2=O)c1,test_scaffolds
NC(=O)N1CCCC(C(=O)N(Cc2ccccc2)c2ccccc2)C1,test_scaffolds
CC(NC(=O)C1CCCN(C(N)=O)C1)c1ccc(Cl)cc1,test_scaffolds
O=C(NC(c1ccccc1)c1ccncc1)c1cc(Cl)c[nH]1,test_scaffolds
NC(=O)N1CCCC(C(=O)OCc2ccc(-n3cccn3)cc2)C1,test_scaffolds
Cn1c(C2CCCN2C(=O)c2ccc3[nH]nnc3c2)nc2ccccc21,test_scaffolds
C#CCN(Cc1ccc(F)cc1)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
N#Cc1cnn(C(=O)c2cc(-c3ccccc3)[nH]n2)c1N,test_scaffolds
CC(CNC(=O)c1cc2c([nH]c1=O)CCCC2)Cn1cccn1,test_scaffolds
Cn1cc(C(=O)NC2CCN(C(=O)c3cc[nH]c3)CC2)cn1,test_scaffolds
COc1ccc(NC(=O)c2cccc3cn[nH]c23)c(Cl)c1,test_scaffolds
CC1CCC(NS(=O)(=O)CC(=O)Nc2ccc(F)cn2)CC1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)Nc3cnn(C(C)(C)C)c3)cn2)n1,test_scaffolds
Cc1ccc(C(=O)NCCN2c3ccccc3CC2C)c(=O)[nH]1,test_scaffolds
Cc1ccc(CC(=O)NCCN2c3ccccc3CC2C)cn1,test_scaffolds
COCc1ccccc1C(=O)NCCN1c2ccccc2CC1C,test_scaffolds
CC(C)c1cc(C(=O)N(C)C(C)c2cccnc2)n[nH]1,test_scaffolds
CC1CN(C(C)C(=O)N2CCCCC2)CC(c2ccccc2)O1,test_scaffolds
O=C(NCc1ccncc1)Nc1cccc(NC(=O)C2CCCO2)c1,test_scaffolds
O=C(c1ccc2nccn2c1)N1CCN(CCc2cccs2)CC1,test_scaffolds
COc1c(C)cnc(CN(C)C(=O)c2ccc3nccn3c2)c1C,test_scaffolds
CN(C)C(=O)Sc1ccccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
C=CCN(Cc1csc(C)n1)S(=O)(=O)c1cccs1,test_scaffolds
O=C(Cn1cc(-c2ccccc2)cn1)NCC1COc2ccccc2O1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1F)C(=O)Nc1ccccc1F,test_scaffolds
CC(C)C(C)NC(=O)C1CCN(C(=O)c2ccc3nccn3c2)CC1,test_scaffolds
Cc1cnn(CCCNC(=O)c2ccc3nccn3c2)c1,test_scaffolds
O=C(CCNC(=O)c1cc2c([nH]c1=O)CCCC2)Nc1ccncc1,test_scaffolds
Cc1ccc(OCCCNC(=O)c2cc3c([nH]c2=O)CCCC3)cc1,test_scaffolds
COC(=O)c1ccc(CCC(=O)N(C)CC2CCCO2)cc1,test_scaffolds
CC1CN(CCCN2CCOC2=O)CC(c2ccccc2)O1,test_scaffolds
O=C(c1csc(-c2ccccc2F)n1)N1CCCS1(=O)=O,test_scaffolds
Cc1nc2ccccc2n1CCCOC(=O)c1cc(C(C)C)[nH]n1,test_scaffolds
Cc1ccccc1CC(=O)N(C)C(C)c1cccc(S(N)(=O)=O)c1,test_scaffolds
Cc1cc(C(=O)NC(C#N)c2ccc(OCc3ccccc3)cc2)on1,test_scaffolds
CCN1CC(C(=O)NCc2nc(-c3ccncc3)cs2)CC1=O,test_scaffolds
Cc1cnn(CCC(=O)NCc2nc(-c3ccncc3)cs2)c1,test_scaffolds
CC(C)N1CC(C(=O)NCc2nc(-c3ccncc3)cs2)CC1=O,test_scaffolds
CC(OCC1CC1)C(=O)NCc1nc(-c2ccncc2)cs1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)NCc1nc(-c2ccncc2)cs1,test_scaffolds
CC(c1cccnc1)N(C)S(=O)(=O)N1CCOCC1,test_scaffolds
CC(c1cccnc1)N(C)S(=O)(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
COc1ccc(OC)c(C(O)Cn2nnnc2C(C)(C)C)c1,test_scaffolds
N#Cc1ccc(NCC(=O)NCC2(c3ccccc3)CCOCC2)cc1,test_scaffolds
Cc1nccn1Cc1ccc(NC(=O)c2cc(C)n(C3CC3)c2C)cc1,test_scaffolds
COc1ccccc1C(C#N)NC(=O)Cc1cccc(Cl)c1,test_scaffolds
COc1ccccc1C(C#N)NC(=O)c1ccc[nH]1,test_scaffolds
COc1ccccc1C(C#N)NC(=O)c1cc(Br)c[nH]1,test_scaffolds
COc1ccc(C(C)C(=O)NC(C#N)c2ccccc2OC)cc1,test_scaffolds
COc1ccc2[nH]cc(CC(=O)NC(C#N)c3ccccc3OC)c2c1,test_scaffolds
COc1ccccc1C(C#N)NC(=O)c1cc(Cl)c[nH]1,test_scaffolds
CCCOc1ncccc1CNC(=O)N(C)Cc1ccncc1,test_scaffolds
COC1CCCC(OC(=O)Cc2ccc(F)cc2)C1,test_scaffolds
COc1ccc(CC(=O)OC2CCCC(OC)C2)cc1OC,test_scaffolds
COC1CCCC(OC(=O)Cc2ccccc2F)C1,test_scaffolds
CC(c1ccccn1)N(C)C(=O)Nc1nnc(-c2ccccc2)s1,test_scaffolds
COc1ccc(COC(=O)C2CC2C)cc1OC,test_scaffolds
Cc1ncsc1CCOC(=O)Cc1ccccc1F,test_scaffolds
Cc1cccc(CCCOC(=O)Cc2csc(C)n2)n1,test_scaffolds
CNC(=O)Nc1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
Cc1ccn2cc(C(=O)OC3CC4CCC3C4)nc2c1,test_scaffolds
O=C(OCCCc1ccncc1)c1ccc(F)cc1F,test_scaffolds
O=C(OCCCc1ccncc1)c1cc(F)cc(F)c1,test_scaffolds
Cc1ccc(F)cc1C(=O)OCCCc1ccncc1,test_scaffolds
CC(c1ccccn1)N(C)C(=O)NCc1cnn(-c2ccccc2)c1,test_scaffolds
CCN(CC(=O)NC(C)(C)C)C(=O)c1cccc2ncccc12,test_scaffolds
CC(c1ccccn1)N(C)C(=O)NCc1ccnn1C,test_scaffolds
COc1ccc(Cl)c(NC(=O)c2c(C)nn3cccnc23)c1,test_scaffolds
COc1ccc(Cl)c(NC(=O)C2CCN(c3ncccn3)CC2)c1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)c1ccc2nccn2c1,test_scaffolds
CC(NC(N)=O)C(=O)NCCCOc1cccc2cccnc12,test_scaffolds
O=C(CC(F)(F)F)NCCCOc1cccc2cccnc12,test_scaffolds
O=C(c1ccc(CSc2ncn[nH]2)cc1)N(C1CCCC1)C1CC1,test_scaffolds
N#CCCN(CC1CC1)C(=O)c1cc2c([nH]c1=O)CCCC2,test_scaffolds
Cc1cc(NC(=O)CN(C)C(=O)C(C)n2cccn2)ccc1C(N)=O,test_scaffolds
CC(NC(=O)NCCN1c2ccccc2CC1C)C1CCCO1,test_scaffolds
Cc1nc(C(=O)NC(C#N)c2cnn(-c3ccccc3)c2)cs1,test_scaffolds
N#CC(NC(=O)C1CC(=O)N(C2CC2)C1)c1cnn(-c2ccccc2)c1,test_scaffolds
N#CC(NC(=O)c1cc(F)ccc1F)c1cnn(-c2ccccc2)c1,test_scaffolds
CC1Cc2ccccc2N1CCNC(=O)NCc1nc(C2CC2)no1,test_scaffolds
N#CC(NC(=O)Cc1cccc(Cl)c1)c1ccc(F)cc1F,test_scaffolds
N#CC(NC(=O)Cc1ccc2c(c1)OCCO2)c1ccc(F)cc1F,test_scaffolds
N#CC(NC(=O)c1ccc[nH]1)c1ccc(F)cc1F,test_scaffolds
Cc1cc(NC(=O)Cc2cn(C)c3ccccc23)ccn1,test_scaffolds
CC1CCCCC1OCCNC(=O)Cc1csc(-c2nc[nH]n2)n1,test_scaffolds
CCC(C)C(NC(=O)c1ccc2ccccc2n1)C(N)=O,test_scaffolds
COc1cc(CC(=O)NC(C#N)c2ccc(F)cc2F)ccc1C,test_scaffolds
Cn1cccc1C(=O)NC(C#N)c1ccc(F)cc1F,test_scaffolds
CC(C)c1nnc(NC(=O)Cc2csc(-c3nc[nH]n3)n2)s1,test_scaffolds
Cc1ccccc1OCCCNC(=O)c1cc2c([nH]c1=O)CCCC2,test_scaffolds
CCC(NC(=O)C(c1ccccc1)N(C)CC)c1nc(C)cs1,test_scaffolds
CCCNC(=O)Nc1cccc(OCC(=O)N2CCC(C)CC2)c1,test_scaffolds
CCCNC(=O)Nc1cccc(OCC(=O)N2C(C)CCCC2C)c1,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)NCc1ccccc1CO,test_scaffolds
Cc1ccc(-c2nnc(NC(=O)Cc3csc(C)n3)s2)c(C)c1,test_scaffolds
O=C(Cc1ccccc1Cl)N1CCN(C(=O)c2c[nH]c(=O)[nH]2)CC1,test_scaffolds
CC(c1cccnc1)N(C)C(=O)CNC(=O)c1ccsc1,test_scaffolds
CC(NC(N)=O)C(=O)N(Cc1ccccc1)C1CCCCC1,test_scaffolds
Cc1cc(C(=O)N(C)c2nccs2)c(C)n1Cc1ccccc1,test_scaffolds
COc1ccc(Cl)cc1NCCC(=O)N(C)c1nccs1,test_scaffolds
Cc1cc(C)cc(NCCC(=O)N(C)c2nccs2)c1,test_scaffolds
Cn1cccc1C(=O)NC(C#N)c1ccc(Cl)c(Cl)c1,test_scaffolds
CCCCN(CCOC)C(=O)c1cc(C)nc2c1c(=O)[nH]n2C,test_scaffolds
O=C(NCCc1nc(-c2ccc(Cl)cc2)no1)c1ccc[nH]1,test_scaffolds
O=C(OCc1ccccc1)C1CCCN1C(=O)c1ccc[nH]1,test_scaffolds
O=C(OCc1ccccc1)C1CCCN1C(=O)c1cc(Cl)c[nH]1,test_scaffolds
O=S1(=O)CCCN1CCCCOc1ccccc1C(F)(F)F,test_scaffolds
CC1CC(C)CN(S(=O)(=O)N2CC(C)OC(C)(C)C2)C1,test_scaffolds
CC(C)(C)n1cc(NC(=O)C2CCN(c3cnccn3)CC2)cn1,test_scaffolds
Cc1cc(C(=O)N2CCC(C(=O)NCCCOC(C)C)CC2)[nH]n1,test_scaffolds
CC1CN(C(C(=O)N2CCCC2)c2ccccc2)CC(C)(C)O1,test_scaffolds
CCNC(=O)NC1(C(=O)NCCc2nc(C(C)C)no2)CCCC1,test_scaffolds
Cc1cc(C(=O)NCCc2nc(C(C)C)no2)[nH]n1,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)NCCc2nc(C(C)C)no2)c1,test_scaffolds
NC(=O)c1cc(-c2csc(-c3cccc(O)c3)n2)ccc1O,test_scaffolds
CC(C)c1noc(CCNC(=O)c2cn3cccnc3n2)n1,test_scaffolds
CCCc1cc(C(=O)NCCc2nc(C(C)C)no2)[nH]n1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2cccc(C)c2C)CC1,test_scaffolds
CCc1ccc(C(=O)N2CCC(c3nncn3CC)CC2)cc1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2ccc(C)cc2C)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2cccc(OC)c2)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2ccc(C#N)cc2)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2ccccc2C)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2cccc(OC)c2OC)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2ccc(OC)cc2OC)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2cccc(N(C)C)c2)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2ccc(N(C)C)cc2)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2cc(C)cc(C)c2)CC1,test_scaffolds
CCOc1ccc(C(=O)N2CCC(c3nncn3CC)CC2)cc1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2cccc(F)c2)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2cc(OC)cc(OC)c2)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2ccccc2OC)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2ccc(OC)cc2)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2ccccc2F)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2ccccc2)CC1,test_scaffolds
CCOc1ccccc1C(=O)N1CCC(c2nncn2CC)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2ccc(C(C)C)cc2)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)C2CCCc3ccccc32)CC1,test_scaffolds
COC(C)C(=O)Nc1cccc(NC(=O)N(C)C2CCCCC2)c1,test_scaffolds
O=C(NCCS(=O)(=O)NCC1CCC1)c1cccc2ccccc12,test_scaffolds
O=C(NCCCc1cccc(F)c1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
NC(=O)NCc1ccc(C(=O)NCCCc2cccc(F)c2)cc1,test_scaffolds
Cc1cc(C(=O)NCCCc2cccc(F)c2)c2c(=O)[nH]n(C)c2n1,test_scaffolds
NC(=O)c1ccc(C(=O)NCCCc2cccc(F)c2)cc1,test_scaffolds
Cc1nnc(C(C)OC(=O)C2Cc3ccccc3S2)o1,test_scaffolds
CC1(C(=O)NCc2ccc(S(N)(=O)=O)cc2)CC1(Cl)Cl,test_scaffolds
Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NC3CCCC3)n2)n1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)C2(C)CC2(Cl)Cl)C1,test_scaffolds
CC(C)(CNC(=O)Cc1cccc2cccnc12)NS(C)(=O)=O,test_scaffolds
C#CCN(Cc1ccc(F)cc1)Cc1nc(-c2ccccn2)no1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccccc2OC(F)F)cn1,test_scaffolds
CC(=O)NC(C)C(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
Cc1cc(C)c(CNC(=O)C2CCCN2C(=O)OC(C)(C)C)c(=O)[nH]1,test_scaffolds
Cc1c(C(=O)NC2CCCN(c3ccc(C#N)cc3F)C2)cnn1C,test_scaffolds
Cc1noc(C)c1C(=O)NC1CCCN(c2ccc(C#N)cc2F)C1,test_scaffolds
N#Cc1ccc(N2CCCC(NC(=O)c3ccc[nH]3)C2)c(F)c1,test_scaffolds
N#Cc1ccc(N2CCCC(NC(=O)c3ccnc(F)c3)C2)c(F)c1,test_scaffolds
O=C(CCc1ccncc1)NC1CCN(c2ccccc2)C1=O,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)NC1CCN(c2ccccc2)C1=O,test_scaffolds
O=C(C1CN(C(=O)C2CCCC2)c2ccccc2O1)N1CCCCC1,test_scaffolds
Cc1nc(CC(=O)N(C)Cc2ccccc2N2CCOCC2)cs1,test_scaffolds
CCOc1ncccc1C(=O)Nc1c(C(N)=O)oc2ccccc12,test_scaffolds
NC(=O)c1oc2ccccc2c1NC(=O)c1cc(=O)[nH]c2ccccc12,test_scaffolds
NC(=O)c1oc2ccccc2c1NC(=O)c1ccsc1,test_scaffolds
NC(=O)c1oc2ccccc2c1NC(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1nc2ccc(NC(=O)N(C)C(C)c3ccccn3)cc2o1,test_scaffolds
CN(C)c1ccccc1NC(=O)Nc1cnn(C(C)(C)C)c1,test_scaffolds
CC(c1ccccn1)N(C)C(=O)Nc1cccc(-c2nccs2)c1,test_scaffolds
O=C(Nc1ccc(-n2cccn2)nc1)N1CCC(Nc2ccccc2)C1,test_scaffolds
CCn1cnnc1CNC(=O)N1CCC(Nc2ccccc2)C1,test_scaffolds
CCCCc1nc(C)c(C(=O)OCc2scnc2C)s1,test_scaffolds
CSc1nc2nc(Cc3ccccc3)[nH]c(=O)c2n1C,test_scaffolds
CSc1nc2nc(SC)n(C)c2c(=O)n1-c1ccc(F)cc1,test_scaffolds
CSc1nc(=O)n(C2CCCCC2)c2c1CCC2,test_scaffolds
NC(=O)c1cccc2cc(Br)cnc12,test_scaffolds
CN(C)C(=O)c1cccc2cc(Br)cnc12,test_scaffolds
CC(c1ccccn1)N(C)C(=O)NCCN(C)c1ccccc1,test_scaffolds
CC(=O)Nc1ccc(Br)c2ccc(C)nc12,test_scaffolds
CC(c1cccnc1)N(C)C(=O)NC1CCOc2c(Cl)cccc21,test_scaffolds
O=C(CCC1CCCO1)OC1CCCC1n1cccn1,test_scaffolds
COC1CC(CC(=O)NCCc2ccc3c(c2)OCO3)CC(OC)C1,test_scaffolds
CC(=O)N1Cc2cc(N)c(Br)cc2C1,test_scaffolds
Cc1cc(C)n(Cc2cccc(C(=O)OC3C(=O)OCC3(C)C)c2)n1,test_scaffolds
CC1(C)COC(=O)C1OC(=O)C1CC1c1cccc(Cl)c1,test_scaffolds
COC(=O)c1ccccc1OC(=O)c1cccc(N)c1,test_scaffolds
COC(=O)c1ccc(OC(=O)c2cccc(N)c2)cc1,test_scaffolds
CC(=O)Nc1ccccc1OC(=O)c1cccc(N)c1,test_scaffolds
COc1ccc(C2CC2C(=O)OC2C(=O)OCC2(C)C)cc1,test_scaffolds
COc1ccccc1C1CC1C(=O)OC1C(=O)OCC1(C)C,test_scaffolds
OCn1nc(-c2ccccc2)cc1-c1ccccc1,test_scaffolds
Cc1cc(NC(=O)Nc2nc(-c3cccnc3)cs2)no1,test_scaffolds
O=C1CCC(C(=O)NCCCC(c2ccccc2)c2ccccc2)O1,test_scaffolds
O=C(NCC1(Sc2ccccc2)CC1)c1csnn1,test_scaffolds
O=C(Cn1ccccc1=O)NCC1(Sc2ccccc2)CC1,test_scaffolds
O=C1CCC(C(=O)NCC2(Sc3ccccc3)CC2)N1,test_scaffolds
O=C(CCn1cncn1)NCC1(Sc2ccccc2)CC1,test_scaffolds
CC(NC(=O)NCCN1c2ccccc2CC1C)c1ccncc1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3ccc(C#N)c(Cl)c3)c2n1,test_scaffolds
Cc1nnc(NC(=O)C2CCCN2C(=O)OCC(F)(F)F)s1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1nnc(-c2ccccc2)s1,test_scaffolds
N#Cc1cc(Cl)ccc1N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
CC(NC(=O)c1cn2cccnc2n1)c1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Nc1nncs1)C1CCCN1C(=O)OCC(F)(F)F,test_scaffolds
Cc1cc(NC(C)Cn2nc(C)cc2C)nc(-c2ccccn2)n1,test_scaffolds
CCSc1ccc(C(=O)Nc2nc(-c3ccco3)cs2)cn1,test_scaffolds
Cc1ccn2ncc(C(=O)Nc3nnc(-c4ccccn4)s3)c2n1,test_scaffolds
CCSc1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cn1,test_scaffolds
Cc1ccn2ncc(C(=O)Nc3cc(C#N)ccc3C)c2n1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)N(C)c3cc(F)ccc3F)c2n1,test_scaffolds
COC(=O)c1cc(NC(=O)c2cnn3ccc(C)nc23)cc(C)c1C,test_scaffolds
CCc1c(C)sc(NC(=O)Cn2ccc(=O)n(C)c2=O)c1C#N,test_scaffolds
CCc1c(C)sc(NC(=O)CCc2c(C)noc2C)c1C#N,test_scaffolds
O=C(c1ccc(Cn2nnc(-c3ccccc3)n2)cc1)N1CCCC1,test_scaffolds
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(C)C(C)C)o1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NC(C)C(C)C)cc1,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)NCC(F)(F)F,test_scaffolds
COc1ccc(CSc2nnnn2-c2ccccc2OC)cc1F,test_scaffolds
O=C(NCC(F)(F)F)c1cccnc1Sc1ccccc1,test_scaffolds
O=C(NCC(F)(F)F)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCCn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)ccc1=O,test_scaffolds
CC(=O)NC(C(=O)Nc1nc(-c2cccnc2)cs1)C(C)C,test_scaffolds
CC(C)CCC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
O=C(NCCCOCC1CCCO1)c1cc2c([nH]c1=O)CCCC2,test_scaffolds
CCSc1cncc(NCC(=O)N2CCc3sccc3C2)n1,test_scaffolds
Cc1nnc2ccc(N3CCC4(CCCCC4)CC3)nn12,test_scaffolds
COc1ccccc1C(C)CNc1ccc2nnc(C)n2n1,test_scaffolds
CCc1cc(Sc2ccccc2C(N)=O)nc(-c2ccncc2)n1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cc(F)cc(F)c2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)COc2ccccc2F)s1,test_scaffolds
CCSc1ccc(C(=O)N2CCCc3ncccc32)cn1,test_scaffolds
CC(C(=O)NC1CCCc2c1cnn2C)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1ccc(C(=O)NCC2COc3ccccc3O2)c(O)c1,test_scaffolds
CC(C)Sc1ccccc1C(=O)NCC1COc2ccccc2O1,test_scaffolds
COc1cccc(NC(=O)c2ccccc2NC(=O)c2cccn2C)c1,test_scaffolds
COc1cccc(CC(=O)N2CCN(c3ccccc3F)CC2)c1,test_scaffolds
Cc1ccc(-n2nc(C)cc2NC(=O)CCc2ccccn2)cc1,test_scaffolds
COCCn1c(SCc2csc(C)n2)nnc1-c1ccncc1,test_scaffolds
Cn1cccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1,test_scaffolds
CC(NC(=O)CCCSc1ccccc1)C(=O)N1CCOCC1,test_scaffolds
CNC(=O)c1cccnc1Sc1ccc(C)c(C)c1,test_scaffolds
O=C(CCCc1nc2ccccc2c(=O)[nH]1)OCC1CC=CCC1,test_scaffolds
O=S(=O)(Cc1ccc(Br)cc1)Nc1ccccn1,test_scaffolds
O=S(=O)(Cc1ccc(Br)cc1)N1CCC(O)CC1,test_scaffolds
Cc1cccc(NS(=O)(=O)Cc2ccc(Br)cc2)n1,test_scaffolds
Cc1ccc(NS(=O)(=O)Cc2ccc(Br)cc2)nc1,test_scaffolds
O=C(CCc1ccc2c(c1)CCO2)NC1CCCC1,test_scaffolds
Cn1nc(C(=O)N2CCCCC2C(N)=O)ccc1=O,test_scaffolds
NC(=O)C1CCCCN1C(=O)CCNC(=O)c1ccco1,test_scaffolds
O=C(NCCc1cccs1)c1c(F)cccc1F,test_scaffolds
COc1ccc(CCC(=O)Nc2nc(OC)cc(OC)n2)cc1,test_scaffolds
COC(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
O=C(NCCNC(=O)C1CC1)c1cccc2ncccc12,test_scaffolds
O=C(CNC(=O)C1(c2ccccc2)CC1)NC1CC1,test_scaffolds
COC(=O)c1cc(CNC(=O)c2cccn2C)ccc1OC,test_scaffolds
O=C(NCc1cccc2cccnc12)c1cc(=O)[nH]c2ccccc12,test_scaffolds
COc1ccc(C(C)OC(=O)c2ccco2)cc1F,test_scaffolds
CC(C)(C)C(=O)NCCC(=O)NCc1cccc2cccnc12,test_scaffolds
O=C(Cc1coc(-c2ccccc2)n1)NCc1cccc2cccnc12,test_scaffolds
O=C(NCc1cccc2cccnc12)C1CCCN1C(=O)C1CC1,test_scaffolds
CCN(CC(=O)NC(C)C)C(=O)Cc1c(C)nc2ccccc2c1C,test_scaffolds
CCc1nc2ccccc2c(C(=O)N(CC)CC(=O)NC(C)C)c1C,test_scaffolds
Cc1ccc(OCCNC(=O)c2cccn2C)cc1,test_scaffolds
CCSc1ccc(C(=O)NCCC(=O)Nc2cccc(C)n2)cn1,test_scaffolds
C=CCNC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
C=CCNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
CC(C)(C)OC(=O)Nc1ccccc1NC(=O)CCn1cncn1,test_scaffolds
COCCN(CC(F)(F)F)C(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
O=C(Cn1nccc1-c1ccncc1)N1CCN(C(=O)C2CC2)CC1,test_scaffolds
c1cc(-c2ccnn2Cc2nnnn2C2CC2)ccn1,test_scaffolds
Cc1ccccc1CCNC(=O)Cn1nccc1-c1ccncc1,test_scaffolds
CC(=O)c1ccc(N(Cc2cc(C)no2)S(C)(=O)=O)cc1,test_scaffolds
COC(=O)c1sc(-c2ccccc2)cc1OCC(N)=O,test_scaffolds
Cc1ccc2c(CNc3cccc(-c4nnnn4C)c3)cc(=O)oc2c1,test_scaffolds
Cc1ccc2c(CNc3ccn(-c4ccccc4)n3)cc(=O)oc2c1,test_scaffolds
COC(=O)CNc1ccc(C(=O)N2CCCC2c2ccccc2)cc1,test_scaffolds
CCCN(Cc1ccccc1)C(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
CC(C)C(NC(=O)C1CCCO1)c1nc2ccccc2[nH]1,test_scaffolds
Cc1nc(CC(=O)NC(c2nc3ccccc3[nH]2)C(C)C)cs1,test_scaffolds
N#Cc1c(F)cccc1N1CCN(C(=O)CCc2ccccn2)CC1,test_scaffolds
CC(OCC1CCCO1)C(=O)NC(c1ccccc1)C(C)(C)C,test_scaffolds
CCCC(NC(N)=O)C(=O)NCc1cccc2cccnc12,test_scaffolds
CC(=O)c1cccc(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)c1,test_scaffolds
CC(C)(C)C(=O)NCCCC(=O)NCc1cccc2cccnc12,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCc2cccc3cccnc23)c1C,test_scaffolds
O=C(NCc1cccc2cccnc12)c1cn2cccnc2n1,test_scaffolds
CC(Cc1ccccc1F)NC(=O)C(C)OCC1CCCO1,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3c(F)cccc3F)CC2=O)cc1,test_scaffolds
CC(C)CNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
CC(C)CNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
Cc1nccc(C(=O)Nc2ccc(N(C)C)cn2)n1,test_scaffolds
Cc1cc(Cl)ccc1OC(C)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CCCOc1ccc(OCC(=O)N2CCC(C(N)=O)CC2)cc1,test_scaffolds
Cc1cc(OCC(=O)N2CCC(C(N)=O)CC2)ccc1C(C)C,test_scaffolds
CC=Cc1ccc(OCC(=O)N2CCC(C(N)=O)CC2)c(OC)c1,test_scaffolds
NC(=O)C1CCN(C(=O)COc2c(Cl)cccc2Cl)CC1,test_scaffolds
O=C(Nc1ccc(Cl)cc1F)c1n[nH]c(=O)c2ccccc12,test_scaffolds
Cc1ccc(F)cc1NC(=O)C(C)NS(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccc(F)cc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
COc1ccc2oc(C(=O)NCCN3CCOCC3)c(C)c2c1,test_scaffolds
O=C(Cc1ccc(S(=O)(=O)N2CCCC2)s1)NC1CCCC1,test_scaffolds
Cc1ccccc1OCC(=O)NCC1CC=CCC1,test_scaffolds
CCN(CC(=O)Nc1ccccc1OC)c1ncnc2sccc12,test_scaffolds
CC(C)(CNc1ncnc2sc3c(c12)CCCC3)N1CCOCC1,test_scaffolds
CC1CC(C)CN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)C1,test_scaffolds
CC1CCCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1,test_scaffolds
CC1CCCN(C(=O)Nc2nc(-c3cccnc3)cs2)CC1,test_scaffolds
CC1CCCN(C(=O)Nc2cccc(S(N)(=O)=O)c2)CC1,test_scaffolds
CC1CCCN(C(=O)Nc2cccc(C#N)c2)CC1,test_scaffolds
CC1CCCN(C(=O)Nc2ccc(F)cc2F)CC1,test_scaffolds
COc1ccccc1CNc1ncnc2c1oc1ccccc12,test_scaffolds
Cc1cccc(C(C)(C)CNC(=O)NCc2ccnc(C)n2)c1,test_scaffolds
Cn1nccc1CNC(=O)c1ccccc1NC(=O)C(C)(C)C,test_scaffolds
CC(OCC1CCCO1)C(=O)N(C)Cc1ccccc1C(F)(F)F,test_scaffolds
CC(C(=O)N1CCOCC1)N1CCN(CC(=O)N(C)C2CC2)CC1,test_scaffolds
COc1ccc2c(CC(=O)N(C)C(C)c3ccco3)cc(=O)oc2c1,test_scaffolds
CC(C)n1nc(C(=O)N(C)c2ccccc2)c2ccccc2c1=O,test_scaffolds
O=C(OCc1ccccc1)C1CCCN1Cc1noc(C2CC2)n1,test_scaffolds
NC(=O)c1ccc(CN2CCCC2C(=O)OCc2ccccc2)cc1,test_scaffolds
CC(OCC1CCCO1)C(=O)NCC(C)N1CCOCC1,test_scaffolds
Cc1c(NC(=O)N2CCCC(C)CC2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
Cc1cc(C)c(NC(=O)N2CCCC(C)CC2)c(C)c1,test_scaffolds
CC1CCCN(C(=O)Nc2cccc(F)c2)CC1,test_scaffolds
CCc1cccc(C)c1NC(=O)N1CCCC(C)CC1,test_scaffolds
CC1CCCN(C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1,test_scaffolds
CC1CCCN(C(=O)Nc2ccc(F)c(F)c2F)CC1,test_scaffolds
CC(=O)c1cccc(NC(=O)N2CCCC(C)CC2)c1,test_scaffolds
CC1CCCN(C(=O)Nc2c(F)cccc2F)CC1,test_scaffolds
CC1CCCN(C(=O)Nc2ccc(F)c(F)c2)CC1,test_scaffolds
COc1ccc(NC(=O)N2CCCC(C)CC2)cc1OC,test_scaffolds
COc1ccc(OC)c(NC(=O)N2CCCC(C)CC2)c1,test_scaffolds
CNC(=O)C1CCC(NC(=O)Nc2ccccc2OC(F)F)CC1,test_scaffolds
CN1CCN(C(=O)c2ccon2)Cc2ccccc21,test_scaffolds
CC1CCCN(C(=O)Nc2ccc(C#N)c(Cl)c2)CC1,test_scaffolds
COc1cc(C)c(NC(=O)N2CCCC(C)CC2)cc1OC,test_scaffolds
CC1CCCN(C(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)CC1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)N2CCCC(C)CC2)cc1,test_scaffolds
CC1CCCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)N2CCCC(C)CC2)cc1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)N1CCCC(C)CC1,test_scaffolds
CNC(=O)c1ccc(NC(=O)N2CCCC(C)CC2)cc1,test_scaffolds
COc1ccc2c(CC(=O)NC(C)C3CCCO3)cc(=O)oc2c1,test_scaffolds
CC1CCCN(C(=O)Nc2ccc(CC#N)cc2)CC1,test_scaffolds
CC1CCCN(C(=O)Nc2ccccc2S(C)(=O)=O)CC1,test_scaffolds
COc1cc(NC(=O)N2CCCC(C)CC2)ccc1N1CCCC1=O,test_scaffolds
C#Cc1cccc(NC(=O)N2CCCC(C)CC2)c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)N2CCCC(C)CC2)ccc1F,test_scaffolds
COc1ccc2c(CC(=O)NC(C)c3ccc(C)o3)cc(=O)oc2c1,test_scaffolds
Cc1ccc(F)c2c1CCCN2CC(=O)N1CCOCC1,test_scaffolds
CC1CCCN(C(=O)Nc2cccc(NC(=O)C(C)C)c2)CC1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)N2CCCC(C)CC2)c1,test_scaffolds
CC1CCCN(C(=O)Nc2cccc(C(=O)N3CCCC3)c2)CC1,test_scaffolds
CCN(CC)C(=O)Cc1ccc(NC(=O)N2CCCC(C)CC2)cc1,test_scaffolds
CC1CCCN(C(=O)Nc2ccc(CC(=O)NC(C)C)cc2)CC1,test_scaffolds
CCNC(=O)COc1ccc(NC(=O)N2CCCC(C)CC2)cc1,test_scaffolds
CC1CCCN(C(=O)Nc2ccc(OCC(=O)N(C)C)cc2)CC1,test_scaffolds
CNC(=O)c1cccc(NC(=O)N2CCCC(C)CC2)c1C,test_scaffolds
CSc1nnc(SCC(=O)NCC2CCCCC2)s1,test_scaffolds
COCc1cccc(NC(=O)N2CCCC(C)CC2)c1,test_scaffolds
COCCOc1ccc(NC(=O)N2CCCC(C)CC2)cc1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)N2CCCC(C)CC2)c1,test_scaffolds
CCN(Cc1ccccc1NC(=O)N1CCCC(C)CC1)C(C)=O,test_scaffolds
CC1CCCN(C(=O)Nc2ccccc2SCC(N)=O)CC1,test_scaffolds
CCNC(=O)c1ccc(C)c(NC(=O)N2CCCC(C)CC2)c1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCC(C)CC1,test_scaffolds
CC(=O)Nc1cc(NC(=O)N2CCCC(C)CC2)ccc1C,test_scaffolds
COc1cc(NC(=O)N2CCCC(C)CC2)ccc1NC(C)=O,test_scaffolds
CNC(=O)c1ccc(OC)c(NC(=O)N2CCCC(C)CC2)c1,test_scaffolds
CC1CCCN(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)N2CCCC(C)CC2)cc1,test_scaffolds
CC1CCCN(C(=O)Nc2cccc(OCC(=O)N(C)C)c2)CC1,test_scaffolds
CCOc1cc(NC(=O)N2CCCC(C)CC2)ccc1OC,test_scaffolds
CCOCCOCc1cccc(NC(=O)N2CCCC(C)CC2)c1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)N2CCCC(C)CC2)c1,test_scaffolds
COCCOc1cccc(NC(=O)N2CCCC(C)CC2)c1,test_scaffolds
CN1CCN(C(=O)C2CCC(=O)N2)Cc2ccccc21,test_scaffolds
CC1CCCN(C(=O)Nc2ccc(C(=O)NC(C)C)cc2)CC1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)N2CCCC(C)CC2)c(C)c1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)N2CCCC(C)CC2)cc1,test_scaffolds
COc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCC(C)CC1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)N2CCCC(C)CC2)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)N2CCCC(C)CC2)cc1Cl,test_scaffolds
COc1c(F)cc(NC(=O)N2CCCC(C)CC2)cc1F,test_scaffolds
CC1CCCN(C(=O)Nc2cccc3c2OCCO3)CC1,test_scaffolds
CCOCc1ccccc1NC(=O)N1CCCC(C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(C)c3ccccc3C2)no1,test_scaffolds
COCCOc1ccc(NC(=O)N2CCCC(C)CC2)cc1F,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)N1CCCC(C)CC1,test_scaffolds
COCCOc1ccccc1NC(=O)N1CCCC(C)CC1,test_scaffolds
CC(=O)Nc1cc(NC(=O)N2CCCC(C)CC2)ccc1Cl,test_scaffolds
COC(C)C(=O)Nc1cccc(NC(=O)N2CCCC(C)CC2)c1,test_scaffolds
CC1CCCN(C(=O)Nc2cccc(F)c2F)CC1,test_scaffolds
Cc1ccccc1CN(C)C(=O)CNC(=O)c1ccc2c(c1)OCO2,test_scaffolds
COc1ccc(-c2n[nH]c(SCc3c(C)noc3C)n2)cc1,test_scaffolds
CC(NS(=O)(=O)Cc1cccc(F)c1)c1ccncc1,test_scaffolds
Cc1cccc(CN2CCN(S(=O)(=O)CCCCC#N)CC2)c1,test_scaffolds
Cc1cc(N2CCc3sccc3C2)nc(-c2ccncc2)n1,test_scaffolds
CC(OCC1CCCO1)C(=O)Nc1ccc(-n2cncn2)c(F)c1,test_scaffolds
O=C(CNS(=O)(=O)Cc1cccc(F)c1)NCc1ccccc1,test_scaffolds
CC(C)Oc1ccc(CNS(=O)(=O)Cc2cccc(F)c2)cn1,test_scaffolds
NC(=O)CC1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1,test_scaffolds
CN(c1ccccn1)S(=O)(=O)Cc1cccc(F)c1,test_scaffolds
N#Cc1ccc(S(=O)(=O)NCC(=O)Nc2cccc(F)c2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)Nc2cccc(F)c2)cc1C,test_scaffolds
CC1CCCN(C(=O)CCNC(=O)c2ccco2)C1,test_scaffolds
CC1CCCN(C(=O)CCNS(=O)(=O)c2ccc(F)c(F)c2)C1,test_scaffolds
CC(=O)N1CCN(C(=O)Cc2ccc3ccccc3c2)CC1,test_scaffolds
CC1CC(C)CN(C(=O)CCNC(=O)c2ccco2)C1,test_scaffolds
O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NCc1ccccn1,test_scaffolds
CCOc1cc(C#N)ccc1OCC(=O)N(C)Cc1cccs1,test_scaffolds
CCC(C)N(C)C(=O)NCc1cccc2cccnc12,test_scaffolds
C=C(C)CN(CC)C(=O)NCc1cccc2cccnc12,test_scaffolds
Cn1c(SCC(=O)NCC2CCCCC2)nc2ccccc2c1=O,test_scaffolds
CCCCn1c(SCc2cn3ccccc3n2)n[nH]c1=O,test_scaffolds
N#CCCCCS(=O)(=O)N1CCN(CC2CC2)CC1,test_scaffolds
CCCCn1c(SCc2c(C)noc2C)n[nH]c1=O,test_scaffolds
CC(C)COC1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1,test_scaffolds
O=S(=O)(Cc1cccc(F)c1)NCc1ccccc1N1CCCC1,test_scaffolds
CCOc1cc(CNc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)ccn1,test_scaffolds
N#Cc1cccnc1NCCNS(=O)(=O)Cc1cccc(F)c1,test_scaffolds
N#Cc1nccnc1N1CCN(Cc2cccc(O)c2)CC1,test_scaffolds
CC(Sc1n[nH]c(=O)n1CC1CCCO1)C(=O)c1ccccc1,test_scaffolds
O=c1[nH]nc(SCCc2ccccc2)n1CC1CCCO1,test_scaffolds
COc1ccc(CCSc2n[nH]c(=O)n2CC2CCCO2)cc1,test_scaffolds
COCc1cccc(C(=O)Nc2cc(C)nc(C(C)C)n2)c1,test_scaffolds
c1ccc(Cn2ccc(Nc3ncnc4sccc34)n2)nc1,test_scaffolds
O=C(CSc1n[nH]c(=O)n1CC1CCCO1)NCc1ccco1,test_scaffolds
CN(CC1CCCC1)S(=O)(=O)Cc1cccc(F)c1,test_scaffolds
CCNC(=O)C1CCCN(S(=O)(=O)Cc2cccc(F)c2)C1,test_scaffolds
Cc1ccc(C(=O)CSc2n[nH]c(=O)n2CC2CCCO2)cc1,test_scaffolds
CCCNC(=O)C1CCCN(S(=O)(=O)Cc2cccc(F)c2)C1,test_scaffolds
CCC(=O)NC1CCCN(S(=O)(=O)Cc2cccc(F)c2)C1,test_scaffolds
CC(CCC1CCCO1)NS(=O)(=O)Cc1cccc(F)c1,test_scaffolds
COc1ccc(CCNc2ncccn2)c(OC)c1OC,test_scaffolds
CCCC(=O)NC1CCCN(S(=O)(=O)Cc2cccc(F)c2)C1,test_scaffolds
COc1nc(C)ccc1CNS(=O)(=O)Cc1cccc(F)c1,test_scaffolds
NC(=O)CCC1CCCN(S(=O)(=O)Cc2cccc(F)c2)C1,test_scaffolds
CC1(C)CN(S(=O)(=O)CCCCC#N)CCN1Cc1ccccc1,test_scaffolds
CCC1C(=O)NCCN1S(=O)(=O)Cc1cccc(F)c1,test_scaffolds
Cc1cc(C)n(-c2cncc(N3CCN(C)c4ccccc4C3)n2)n1,test_scaffolds
CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)Cc2ccccc21,test_scaffolds
CC1(CNS(=O)(=O)Cc2cccc(F)c2)CCCC1,test_scaffolds
C#CCN1CCC(C(=O)N(c2ccccc2)c2nc(C)cs2)CC1,test_scaffolds
COc1ccccc1CC(=O)NCC(C)(C)N1CCOCC1,test_scaffolds
Cn1c(Cn2c(-c3cccnc3)noc2=O)cc(=O)n(C)c1=O,test_scaffolds
CC(C)(CNC(=O)CSc1ccccc1F)N1CCOCC1,test_scaffolds
O=C(Cn1c(-c2cccnc2)noc1=O)N1CCc2ccccc21,test_scaffolds
Cc1ccccc1SCC(=O)NCC(C)(C)N1CCOCC1,test_scaffolds
CCOc1ccc(CC(=O)NCC(C)(C)N2CCOCC2)cc1,test_scaffolds
COc1cccc(CC(=O)NCC(C)(C)N2CCOCC2)c1,test_scaffolds
CC(C)(CNC(=O)Cc1cccc(F)c1)N1CCOCC1,test_scaffolds
CC(C)(CNC(=O)Cc1ccccc1Cl)N1CCOCC1,test_scaffolds
CC(=O)c1ccc(F)cc1OCC(=O)N1CCCCC1C,test_scaffolds
CC(=O)c1ccc(F)cc1OCC(=O)N1CCC(C)CC1,test_scaffolds
CC(C)c1noc(CCNS(=O)(=O)N2CCCCCC2)n1,test_scaffolds
CCOC(=O)N1CCN(C(=O)Cc2ccc3ccccc3c2)CC1,test_scaffolds
CC(NC(=O)CNc1cc(CO)ccc1Cl)c1ccco1,test_scaffolds
CC(C#N)Sc1nc2cc(S(=O)(=O)N(C)C)ccc2o1,test_scaffolds
NC(=O)Cc1ccc(OCC(=O)NCC2CC=CCC2)cc1,test_scaffolds
CC(NC(=O)Nc1ccccc1)C(=O)Nc1cnn(-c2ccccc2)c1,test_scaffolds
COc1ccc(Cl)cc1CN(C)C(=O)C1CC1C,test_scaffolds
COc1ccc(Cl)cc1CN(C)C(=O)C1CC1,test_scaffolds
CC(=O)c1ccc(OCC(=O)c2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
COCCNC(=O)C(C)Sc1nc2cc(Cl)ccc2o1,test_scaffolds
Cc1ccccc1C(=O)NCC(=O)NCCc1ccccn1,test_scaffolds
O=C(CNC(=O)Cc1cccc2ccccc12)NCCc1ccccn1,test_scaffolds
O=C(NCCc1ccccn1)c1ccc2c(c1)OCCO2,test_scaffolds
NS(=O)(=O)Cc1cccc(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
Cc1ccccc1C(=O)NCC(=O)NC(C)c1ccncc1,test_scaffolds
CC(NC(=O)CNC(=O)c1ccccc1Cl)c1ccncc1,test_scaffolds
COc1cccc(OC)c1OCCOc1ccc(C#N)cc1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)NC1CCOc2ccc(F)cc21,test_scaffolds
N#Cc1cccc(S(=O)(=O)NC2CCOc3ccc(F)cc32)c1,test_scaffolds
Cn1cc(S(=O)(=O)NC2CCOc3ccc(F)cc32)cn1,test_scaffolds
CC(=O)Nc1ccc(OCCOc2ccc(C#N)cc2)cc1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)NCCCc1cccc(F)c1,test_scaffolds
Cn1cc(S(=O)(=O)NC2CCN(c3ccccc3)C2=O)cn1,test_scaffolds
CC1CCCN(S(=O)(=O)NC2CCN(c3ccccc3)C2=O)C1,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(C)cc2OC)s1,test_scaffolds
O=S(=O)(NCC1(Sc2ccccc2)CC1)N1CCOCC1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(-c3cccc(O)c3)n2)cc1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(-c3ccccc3O)n2)cc1,test_scaffolds
O=C1CCCN1c1cccc(NC2CCN(c3ccccc3)C2=O)c1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)Nc1nnc(CC(C)C)s1,test_scaffolds
CCN(C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1ccccc1,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(C(F)(F)F)cc2)s1,test_scaffolds
CCCC(=O)Nc1ccc(OCC(=O)N2CCCCC2)c(C(C)=O)c1,test_scaffolds
COC(=O)CCCCNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
COCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
CC(C)COC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)cn1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2ccc(Cl)cc2)CC1,test_scaffolds
CSc1ccccc1NC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CCNS(=O)(=O)c1cccc(C(=O)NCCc2cccs2)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(C)cc3F)CC2=O)cc1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)Cc2cccc(O)c2)cc1,test_scaffolds
N#Cc1c(F)cccc1N1CCN(C(=O)Cc2cccc(O)c2)CC1,test_scaffolds
Clc1ccc(-c2noc(CCNCc3ccccn3)n2)cc1,test_scaffolds
CC(C)c1noc(CCNCc2cc(F)ccc2F)n1,test_scaffolds
CC(C)c1noc(CCNCc2ccc(Cl)c(F)c2)n1,test_scaffolds
CC(C)c1noc(CCNCc2ccccc2Cl)n1,test_scaffolds
COc1ccc(CNCCc2nc(C(C)C)no2)cc1,test_scaffolds
CC(C)c1noc(CCNCc2cccc(F)c2)n1,test_scaffolds
CC(C)c1noc(CCNCc2ccccc2C(F)(F)F)n1,test_scaffolds
CC(C)c1noc(CCNCc2cccc(C(F)(F)F)c2)n1,test_scaffolds
Cc1cccc(CNCCc2nc(C(C)C)no2)c1C,test_scaffolds
CC(C)c1noc(CCNCc2cc(Br)ccc2F)n1,test_scaffolds
CC(C)c1noc(CCNCc2ccc(Br)cc2)n1,test_scaffolds
CC(C)c1noc(CCNCc2ccc(F)cc2F)n1,test_scaffolds
CCc1ccc(CNCCc2nc(C(C)C)no2)cc1,test_scaffolds
CC(C)c1noc(CCNCc2cccc(C#N)c2)n1,test_scaffolds
Cc1ccc(CNCCc2nc(C(C)C)no2)c(C)c1,test_scaffolds
CC(=O)Nc1ccc(CNCCc2nc(C(C)C)no2)cc1,test_scaffolds
CC(C)c1noc(CCNCc2ccc(C#N)cc2)n1,test_scaffolds
CC(C)c1noc(CCNCc2cn(C)nc2-c2ccncc2)n1,test_scaffolds
CC(C)c1noc(CCNCc2cc(F)c(F)c(F)c2)n1,test_scaffolds
Cc1ccccc1CNCCc1nc(C(C)C)no1,test_scaffolds
CSc1ccc(CNCCc2nc(C(C)C)no2)cc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNCCc1nc(C(C)C)no1,test_scaffolds
CC(C)c1noc(CCNCc2cccc3c2OCO3)n1,test_scaffolds
Cc1ccc(CNCCc2nc(C(C)C)no2)cc1F,test_scaffolds
CC(C)c1noc(CCNCc2ccc3c(c2)CC(C)(C)O3)n1,test_scaffolds
CC(C)c1noc(CCNCc2ccc(F)c(Br)c2)n1,test_scaffolds
Cc1ccc(CNCCc2nc(C(C)C)no2)cc1,test_scaffolds
CC(C)c1noc(CCNCc2cccc(Br)c2)n1,test_scaffolds
CC(C)c1noc(CCNCc2ccccc2Br)n1,test_scaffolds
Cc1cc(CNCCc2nc(C(C)C)no2)ccc1F,test_scaffolds
CC(C)c1noc(CCNCc2ccc(Cl)cc2)n1,test_scaffolds
CC(C)c1noc(CCNCc2c(F)cccc2F)n1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccc(C)cc3O)CC2=O)cc1,test_scaffolds
O=C1C(NCc2ccc(-n3cccn3)cc2)CCN1c1ccccc1,test_scaffolds
COCCOc1ncccc1C(=O)N(C)C(C)c1ccco1,test_scaffolds
CC(=O)Nc1ccc(OCC(=O)N2CC(C)CC(C)C2)cc1,test_scaffolds
COCCNC(=O)C1CCN(c2ccc3cccc(O)c3n2)CC1,test_scaffolds
CC(C)C(C)NC(=O)C1CCN(c2ccc3cccc(O)c3n2)CC1,test_scaffolds
COCCCNC(=O)C1CCN(c2ccc3cccc(O)c3n2)CC1,test_scaffolds
CCCCNC(=O)C1CCN(c2ccc3cccc(O)c3n2)CC1,test_scaffolds
CCCN(C)C(=O)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
COc1ccnc(NCC(O)c2ccccc2C(F)(F)F)n1,test_scaffolds
O=C(c1ccccn1)N1CCN(CC=Cc2ccccc2)CC1,test_scaffolds
CC(C)N(Cc1ccc(S(=O)(=O)N(C)C)o1)c1ccccc1,test_scaffolds
Cc1ccc(C)c(OC(=O)C2CC(=O)N(Cc3ccco3)C2)c1C,test_scaffolds
CCc1nnc(NC(=O)c2cccc(OC)c2OC(F)F)s1,test_scaffolds
COCC(C)NC(=O)c1c2c(nc3ccc(C)cc13)CCCC2,test_scaffolds
COCC(C)NC(=O)Cc1c(C)nc2ccccc2c1C,test_scaffolds
COCC(C)NC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
COCC(C)NC(=O)CCc1nc2ccccc2n1-c1ccccc1,test_scaffolds
CCOc1ccc(C(C)NC(=O)c2cccn2C)cc1OCC,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1ccccc1OC,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1cc(C)cc(C)c1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1cccc(C)c1C,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1ccc(C)cc1C,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1ccc(C)c(C)c1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1ccc(F)cc1Cl,test_scaffolds
Cc1ccc(NC(=O)CN(C)Cc2cc(F)cc3cccnc23)nc1,test_scaffolds
CN(C)C(=O)C1CCCN(C(=O)c2cc(C(C)(C)C)nn2C)C1,test_scaffolds
CCCc1cc(C(=O)N2CCCC(C(=O)N(C)C)C2)[nH]n1,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1ccccc1Br,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1ccc(Br)cc1,test_scaffolds
COc1ccc(C)c2c1N(CC(=O)N1CCOCC1)CCC2,test_scaffolds
Cc1cccc(NC(=O)N(C)CC2CCCO2)c1C,test_scaffolds
Cc1ccc(NC(=O)N(C)CC2CCCO2)cc1C,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)N(C)CC1CCCO1,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1ccc(OC(F)(F)F)cc1,test_scaffolds
CC(C)c1ccccc1NC(=O)N(C)CC1CCCO1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccc(F)c(F)c1F,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1ccc(F)cc1Cl,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1ccc(F)c(F)c1,test_scaffolds
COc1ccc(NC(=O)N(C)CC2CCCO2)cc1OC,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
O=C(c1c(F)cccc1F)N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
COc1cc(NC(=O)N(C)CC2CCCO2)cc(OC)c1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cc(C)cc(C)c1,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1ccc(NC(=O)N(C)CC2CCCO2)cc1F,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)N(C)CC1CCCO1,test_scaffolds
CCOc1ccccc1NC(=O)N(C)CC1CCCO1,test_scaffolds
CCc1nnc(NC(=O)N(C)CC2CCCO2)s1,test_scaffolds
CCc1nnc(NC(=O)N2CCCC(c3nc(C)no3)C2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)N(C)CC2CCCO2)s1,test_scaffolds
CCCCc1nnc(NC(=O)NC2c3ccccc3CC2O)s1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cc(OC)c(OC)cc1C,test_scaffolds
CCCCCc1nnc(NC(=O)N(C)CC2CCCO2)s1,test_scaffolds
O=C(Nc1ccccc1)Nc1ccc(F)c(N2CCCS2(=O)=O)c1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)N(C)CC2CCCO2)c1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cccc(C(=O)N(CC)CC)c1,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1cc(Cl)ccc1F,test_scaffolds
Cc1noc(C2CCCN(C(=O)Nc3cc(Cl)ccc3F)C2)n1,test_scaffolds
CCCc1nnc(NC(=O)N(C)CC2CCCO2)s1,test_scaffolds
CC(C)c1noc(CCNC(=O)NCCc2ccccc2)n1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cccc(C(=O)NC)c1,test_scaffolds
Cc1ccc(NC(=O)N(C)CC2CCCO2)cc1C(F)(F)F,test_scaffolds
O=C1CCc2cc(NC(=O)NC3c4ccccc4CC3O)ccc2N1,test_scaffolds
COc1cc(F)ccc1NC(=O)N(C)CC1CCCO1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccc(F)cc1OC,test_scaffolds
COCc1ccccc1NC(=O)N(C)CC1CCCO1,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1cccc(OC(F)F)c1,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1ccc(OCC(F)(F)F)nc1,test_scaffolds
O=C(NCc1ccccc1CO)Nc1ccc(-n2nccn2)cc1,test_scaffolds
COc1ccc(NC(=O)N(C)CC2CCCO2)cc1F,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccc(F)cc1Br,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)N(C)CC2CCCO2)c1,test_scaffolds
Cc1ccc(Br)cc1NC(=O)N(C)CC1CCCO1,test_scaffolds
CCOc1cc(F)ccc1NC(=O)N(C)CC1CCCO1,test_scaffolds
CCOc1ccc(NC(=O)N(C)CC2CCCO2)cc1Cl,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccc(C(=O)NCC(C)C)cc1,test_scaffolds
CCOc1cc(C)ccc1NC(=O)N(C)CC1CCCO1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccc(C(=O)NC(C)C)cc1,test_scaffolds
Cc1cc(OC(C)C)ccc1NC(=O)N(C)CC1CCCO1,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)N(C)CC2CCCO2)cc1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)N(C)CC2CCCO2)c1,test_scaffolds
CCOc1ccc(NC(=O)N(C)CC2CCCO2)cc1F,test_scaffolds
CC(C)(CNC(=O)Nc1cccc2cccnc12)NS(C)(=O)=O,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cc(F)c(OC)c(F)c1,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1nnc(C(C)(C)C)s1,test_scaffolds
CC(C)(C)c1nnc(NC(=O)NC2c3ccccc3CC2O)s1,test_scaffolds
CCCOc1ccc(NC(=O)N(C)CC2CCCO2)c(C)c1,test_scaffolds
COc1ccc(NC(=O)N(C)CC2CCCO2)cc1C,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccc(OC)c(C)c1,test_scaffolds
Cc1ccc(S(C)(=O)=O)c(NC(=O)N(C)CC2CCCO2)c1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cc(C)ccc1S(C)(=O)=O,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1cccc(-c2nccs2)c1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cccc(-c2nccs2)c1,test_scaffolds
CCOC(=O)Nc1cccc(NC(=O)N(C)CC2CCCO2)c1C,test_scaffolds
CCOC(=O)Nc1cccc(NC(=O)N(CC)CC2CCCO2)c1C,test_scaffolds
CCOCc1ccccc1NC(=O)N(CC)CC1CCCO1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cccc(-c2cnco2)c1,test_scaffolds
CCOc1c(Cl)cccc1NC(=O)N(C)CC1CCCO1,test_scaffolds
CC(C)Oc1ccc(C#N)cc1NC(=O)N(C)CC1CCCO1,test_scaffolds
CN(C)C(=O)Cc1ccccc1NC(=O)N(C)CC1CCCO1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccccc1CC(=O)N(C)C,test_scaffolds
COc1c(Cl)cccc1NC(=O)N(C)CC1CCCO1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cccc(Cl)c1OC,test_scaffolds
CCC(C)Oc1ccc(NC(=O)N(C)CC2CCCO2)cc1,test_scaffolds
Cc1ccc(NC(=O)N(C)CC2CCCO2)c(OCC(F)(F)F)c1,test_scaffolds
COCCOc1ccc(NC(=O)N(C)CC2CCCO2)cc1F,test_scaffolds
Cc1ccc(NC(=O)N(C)CC2CCCO2)c(OCC(=O)N(C)C)c1,test_scaffolds
CN(C)C(=O)c1ccc(NC(=O)N(C)CC2CCCO2)cc1Cl,test_scaffolds
CCOc1ccc(C#N)cc1NC(=O)N(C)CC1CCCO1,test_scaffolds
CCOc1ccc(C#N)cc1NC(=O)N(CC)CC1CCCO1,test_scaffolds
CC(C)COC(=O)Nc1cccc(NC(=O)N(C)CC2CCCO2)c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)N(C)CC2CCCO2)ccc1Cl,test_scaffolds
CC(C)OCc1cccc(NC(=O)N(C)CC2CCCO2)c1,test_scaffolds
CCOc1ccc(NC(=O)N(C)CC2CCCO2)cc1C,test_scaffolds
CCOc1ccc(NC(=O)N2CCCC(c3nc(C)no3)C2)cc1C,test_scaffolds
COc1ccc(Cl)c(NC(=O)N(C)CC2CCCO2)c1,test_scaffolds
CC(C)c1noc(CCNC(=O)NCc2cccs2)n1,test_scaffolds
CC(C)c1noc(CCNC(=O)NCCc2ccccc2F)n1,test_scaffolds
CCOC(=O)N1CCN(C(C)C(=O)Nc2ccc(CC)cc2)CC1,test_scaffolds
Cn1cc(S(=O)(=O)NCc2ccc3ccccc3c2)cn1,test_scaffolds
CC(C)c1noc(CCNC(=O)NCCc2cccc(Cl)c2)n1,test_scaffolds
O=C(NCC1(Sc2ccccc2)CC1)Nn1cnc2ccccc21,test_scaffolds
COC(=O)c1ccc(F)c(S(=O)(=O)NCC2CC=CCC2)c1,test_scaffolds
C=CCNC(=O)c1cccc(S(=O)(=O)NCC2CC=CCC2)c1,test_scaffolds
CCS(=O)(=O)c1ccc(S(=O)(=O)NCC2CC=CCC2)cc1,test_scaffolds
COc1cc(F)c(S(=O)(=O)NCC2CC=CCC2)cc1OC,test_scaffolds
COc1ccc(S(=O)(=O)NCC2CC=CCC2)cc1C,test_scaffolds
COC(=O)c1cccc(S(=O)(=O)NCC2CC=CCC2)c1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)NCC2CC=CCC2)cc1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)NCC2CC=CCC2)c1,test_scaffolds
COc1ccc(S(=O)(=O)NCC2CC=CCC2)cc1OC,test_scaffolds
CC(=O)Nc1ccc(C)c(S(=O)(=O)NCC2CC=CCC2)c1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)NCC2CC=CCC2)cc1,test_scaffolds
CC(CC(C)(C)c1ccccc1)NS(=O)(=O)c1cnn(C)c1,test_scaffolds
CC(NC(=O)NC1CCN(c2ccccc2)C1=O)c1ccncc1,test_scaffolds
CC1(C)CCC(NC(=O)C2CCCN(C(N)=O)C2)c2ccccc21,test_scaffolds
CSc1ncc(C(=O)N2CCCCC2C)n1-c1ccc(F)cc1,test_scaffolds
CC1CCCCN1C(=O)c1ccc(CSc2ncn[nH]2)cc1,test_scaffolds
CCOc1ccccc1OC(=O)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CCN(C(=O)Cn1c(=O)cnc2ccccc21)C1CCCCC1,test_scaffolds
O=C(CSc1nc2cc(Cl)ccc2o1)NCC1CCCO1,test_scaffolds
CNc1ccc(Oc2c(C(N)=O)c(C)nn2C)cc1,test_scaffolds
Cc1ccoc1C(=O)Nc1ccc2c(c1)CNCC2,test_scaffolds
O=C(Nc1ccccc1OC(F)F)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
O=C(CCC(=O)c1ccc(Cl)cc1)Nc1nnc(C2CC2)s1,test_scaffolds
CCOC(=O)COC(=O)c1ccc2ccccc2n1,test_scaffolds
CC(=O)NCCNC(=O)c1c2c(nc3ccc(C)cc13)CCCC2,test_scaffolds
CN(CCOc1ccccc1)C(=O)Nc1ccccc1F,test_scaffolds
CC(=O)NCCNC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
N#Cc1ccc(Oc2ccc(NC(=O)NCc3cccnc3)cc2)cc1,test_scaffolds
CC(C)(C)OC(=O)N1CCCCC1CNC(=O)NCc1ccccn1,test_scaffolds
COc1ccccc1NC(=O)NC(c1ccccc1)c1ccccn1,test_scaffolds
CC(c1ccco1)N(C)Cc1ccc(S(=O)(=O)N2CCCC2)o1,test_scaffolds
CCOc1ccc(-c2noc(CN(C)C(C)c3ccco3)n2)cc1,test_scaffolds
CC(C)Cc1noc(CN(C)C(C)c2ccco2)n1,test_scaffolds
COc1cccc(-c2noc(CN(C)C(C)c3ccco3)n2)c1,test_scaffolds
O=S(=O)(Oc1ccc2c(c1)CCC2)c1cccs1,test_scaffolds
O=C(NCCc1ccc(F)cc1)NCC(O)c1cccc(F)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCCCC1CNC(=O)Nc1cccnc1,test_scaffolds
COc1ccc(CCNC(=O)NCC(O)c2cccc(F)c2)cc1,test_scaffolds
CCOC(=O)c1csc(NC(=O)Cn2c(=O)oc3ccccc32)n1,test_scaffolds
CC(c1ccco1)N(C)S(=O)(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)N(C)C(C)c3ccco3)ccc21,test_scaffolds
CCCN(C)S(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
Cn1cnc(S(=O)(=O)NCCN2CCN(c3ccccc3)CC2)c1,test_scaffolds
CC1CCCCN1C(=O)C1(C)CC1(Cl)Cl,test_scaffolds
CC(c1ccco1)N(C)C(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
Cn1ccsc1=NC(=O)CCC(=O)c1ccc2c(c1)OCCO2,test_scaffolds
CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)C1CCCO1,test_scaffolds
CC(c1ccco1)N(C)C(=O)NCCc1nc2ccccc2[nH]1,test_scaffolds
CC(c1ccco1)N(C)C(=O)NCCCn1nc2n(c1=O)CCCC2,test_scaffolds
O=C(CCNC(=O)NCC1CC=CCC1)NC1CCCC1,test_scaffolds
CC(NC(=O)c1cccn1C)c1ccccc1Cl,test_scaffolds
Cn1cnc(S(=O)(=O)NCC2(c3cccs3)CCCC2)c1,test_scaffolds
CC(NC(=O)c1cccn1C)c1cccc(Cl)c1,test_scaffolds
CC(C)c1noc(CCNC(=O)NC2CCCCCC2)n1,test_scaffolds
Cn1cnc(S(=O)(=O)N2CCC3(CCCCC3)CC2)c1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCc2ccccc21,test_scaffolds
CC(C)n1nc(C(=O)N2CCCCCC2)c2ccccc2c1=O,test_scaffolds
CN1CCN(C(=O)c2cc(-c3cccnc3)nc3ccccc23)CC1,test_scaffolds
O=C1CC(C(=O)N2CCc3ccccc3C2)CN1CCc1ccccc1,test_scaffolds
Cc1ncc2c(n1)CCN(Cc1cnn(-c3ccccc3)n1)C2,test_scaffolds
Cc1csc(CCNC(=O)N=c2[nH]c3ccccc3[nH]2)n1,test_scaffolds
c1cc2nncn2nc1NCc1cc2c(s1)CCCC2,test_scaffolds
c1ccc(-n2nnc3c(NC4CCOCC4)ncnc32)cc1,test_scaffolds
CC(C)C(NC(=O)Nc1ccccc1)C(=O)NCC1CCCO1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2c(C)cccc2CC)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2cccc(Cl)c2C)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C(C)C)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2ccc(C)c(F)c2)CC1,test_scaffolds
CC(=O)NC(C(=O)Nc1nc(-c2ccccc2)cs1)C(C)C,test_scaffolds
CNS(=O)(=O)c1ccc(CNc2nnc(C)c(C)c2C#N)s1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)c1ccc(C(N)=O)cn1,test_scaffolds
O=C1CCCN1c1ccc(OCc2nc(-c3ccccn3)no2)cc1,test_scaffolds
CC(C)(CNC(=O)N1Cc2ccccc2C1)NS(C)(=O)=O,test_scaffolds
OC1CCCc2c(OCc3nc(-c4ccsc4)no3)cccc21,test_scaffolds
Cc1csc(CCNC(=O)N(Cc2ccco2)c2cccnc2)n1,test_scaffolds
CC(CN1CCCC1=O)Nc1ncnc2c1nnn2-c1ccccc1,test_scaffolds
COc1cc(CO)ccc1OCc1noc(C(C)(C)C)n1,test_scaffolds
Cc1ccccc1NC(=O)C(NC(=O)COc1ccccc1)C(C)C,test_scaffolds
COc1ccc(Cn2ncc3c(=O)cc(C)[nH]c32)cc1OC,test_scaffolds
CC1CC(C(N)=O)c2ccccc2N1CCCc1nc2ccccc2o1,test_scaffolds
NC(=O)c1cccc(OCc2nc3cc(Cl)ccc3n2CCO)c1,test_scaffolds
Cn1cccc1C(=O)Nc1ccccc1C(=O)NCCc1ccccc1,test_scaffolds
CC(C)NC(=O)Nc1nc(-c2ccc(S(C)(=O)=O)cc2)cs1,test_scaffolds
CC1CC(C(N)=O)c2ccccc2N1Cc1nc2ccccc2c(=O)[nH]1,test_scaffolds
CC(NC(=O)c1cccn1C)c1ccc(Cl)cc1,test_scaffolds
CN(C)C(=O)Cc1nc(-c2ccccc2OC(F)F)cs1,test_scaffolds
COCc1nc(-c2ccccc2OC(F)F)cs1,test_scaffolds
Cc1nc(C(=O)N(C)C(C)c2ccco2)nn1-c1ccccc1Cl,test_scaffolds
Fc1ccc(C2(CNc3cncc4nnnn34)CC2)cc1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
CCNC(=O)COc1ccc(NC(=O)NCC2CC=CCC2)cc1,test_scaffolds
CCNC(=O)COc1cccc(NC(=O)NCC2CC=CCC2)c1,test_scaffolds
CNC(=O)c1cccc(NC(=O)NCC2CC=CCC2)c1C,test_scaffolds
COCC(C)NC(=O)c1ccccc1SCC1CCCO1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)NCC2CC=CCC2)c1,test_scaffolds
CCN(Cc1ccccc1NC(=O)NCC1CC=CCC1)C(C)=O,test_scaffolds
COc1cc2nc(-c3cccc(C(C)=O)c3)[nH]c(=O)c2cc1OC,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)NCC2CC=CCC2)c1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)NCC2CC=CCC2)c1,test_scaffolds
CN(C)C(=O)COc1cccc(NC(=O)NCC2CC=CCC2)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)NCC2CC=CCC2)c1,test_scaffolds
O=C(NCC1CC=CCC1)Nc1cccc(N2CCOCC2)c1,test_scaffolds
O=C(NCCO)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
Cc1cc(C(=O)NC(C)C)ccc1NC(=O)NCC1CC=CCC1,test_scaffolds
CN(C)C(=O)Cc1ccccc1NC(=O)NCC1CC=CCC1,test_scaffolds
COCCOc1ccc(NC(=O)NCC2CC=CCC2)cc1F,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)NCC2CC=CCC2)cc1,test_scaffolds
COC(C)C(=O)Nc1cccc(NC(=O)NCC2CC=CCC2)c1,test_scaffolds
CC(=O)N1CCC(C(=O)OCCCc2ccccc2)CC1,test_scaffolds
Cc1ncsc1CCOC(=O)c1cccn1C,test_scaffolds
CC(CN1CCOCC1)NC(=O)Nc1ccc(Cn2cccn2)cc1,test_scaffolds
O=C(NCCN1CCOCC1)Nc1ccc(Cn2cccn2)cc1,test_scaffolds
COc1cccc(COC(=O)c2cccnc2N2CCCC2)c1,test_scaffolds
CC(NC(=O)c1cccn1C)c1ccccc1Br,test_scaffolds
O=C(CC1CC2CCC1C2)OCCCc1ccncc1,test_scaffolds
O=C(OCCCc1cccnc1)C1COc2ccccc2O1,test_scaffolds
CCOC(=O)C1=C(CN(C)Cc2ccccc2C)NC(=O)NC1C,test_scaffolds
CC(CCc1ccco1)NC(=O)c1c[nH]nc1-c1ccccc1,test_scaffolds
Cn1c(NCCNc2cnccn2)nc2sccc2c1=O,test_scaffolds
NS(=O)(=O)c1ccc(N2CCN(c3ncccn3)CC2)c(F)c1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)N1CCCCC1C1OCCO1,test_scaffolds
COc1ccc(CCn2cc(C(F)(F)F)ccc2=O)cc1,test_scaffolds
COC(=O)c1ccc(CN2CCN(C(=O)C3CCCO3)CC2)cc1,test_scaffolds
O=C(Nc1cccc(Cl)c1)N1CCC(C2OCCO2)CC1,test_scaffolds
O=C(Nc1ccccc1F)N1CCC(C2OCCO2)CC1,test_scaffolds
O=C(Nc1ccccc1Cl)N1CCC(C2OCCO2)CC1,test_scaffolds
N#Cc1ccc(NC(=O)N2CCC(C3OCCO3)CC2)cc1,test_scaffolds
O=C(Nc1ccccc1)N1CCC(C2OCCO2)CC1,test_scaffolds
COc1ccc(NC(=O)N2CCC(C3OCCO3)CC2)cc1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(Cn2cccn2)cc1,test_scaffolds
O=C(NCCCN1CCOCC1)Nc1ccc(Cn2cccn2)cc1,test_scaffolds
O=C(Nc1ccc(Cn2cccn2)cc1)N(Cc1ccccn1)C1CC1,test_scaffolds
CC(NC(=O)Nc1ccc(Cn2cccn2)cc1)C1CCCO1,test_scaffolds
CC(CNC(=O)Nc1ccc(Cn2cccn2)cc1)N1CCOCC1,test_scaffolds
O=C(Nc1ccc(Cn2cccn2)cc1)NC1CCOc2ccccc21,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)NC2CC2)c(C)c1,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)NCC2CCCO2)c(C)c1,test_scaffolds
Cn1cc(CNC(=O)Nc2ccc(Oc3ccc(C#N)cc3)cc2)cn1,test_scaffolds
Cn1nccc1CNC(=O)Nc1ccc(Oc2ccc(C#N)cc2)cc1,test_scaffolds
O=C(NCCN1CCOCC1)NCC(O)c1cccc(F)c1,test_scaffolds
N#Cc1ccc(NC(=O)N2CCCCC2C2OCCO2)cc1,test_scaffolds
COc1cccc(NC(=O)N2CCC(C3OCCO3)CC2)c1,test_scaffolds
Cc1ccc(NC(=O)N2CCC(C3OCCO3)CC2)cc1,test_scaffolds
N#Cc1cccc(NC(=O)N2CCC(C3OCCO3)CC2)c1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)NCC3CC=CCC3)CC2)c(C)o1,test_scaffolds
COC(=O)c1cc(CNC(=O)NCC2CC=CCC2)oc1C,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)Nc1ccnn1C1CCCC1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)NCCCc2cccc(F)c2)cc1,test_scaffolds
CCOc1ncccc1NC(=O)NC(C)c1nc(C)cs1,test_scaffolds
Cc1csc(C(C)NC(=O)NC(C)c2ccc(F)cc2)n1,test_scaffolds
Cc1csc(C(C)NC(=O)NCc2ccc(F)cc2)n1,test_scaffolds
COc1ccc(CNC(=O)NC(C)c2nc(C)cs2)cc1OC,test_scaffolds
Cc1ccc(CNC(=O)NC(C)c2nc(C)cs2)cc1,test_scaffolds
CCc1nc(C2CCCN(C(=O)NC3CC3)C2)no1,test_scaffolds
Cc1c(NC(=O)Nc2cn[nH]c2)cccc1OCC(F)(F)F,test_scaffolds
Cc1c(NC(=O)NC2CC2)cccc1OCC(F)(F)F,test_scaffolds
Cc1csc(C(C)NC(=O)NCc2cccc(C(F)(F)F)c2)n1,test_scaffolds
Cc1cc(C(=O)CN2CCN(C(=O)CC(F)(F)F)CC2)c(C)[nH]1,test_scaffolds
Cc1cc(N2CCN(C(C)c3nc(C(C)C)no3)CC2)nc(C)n1,test_scaffolds
O=C(Nc1ccc(F)cc1)N1CCC(C2OCCO2)CC1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)N1CCC(C2OCCO2)CC1,test_scaffolds
CN(CCNC(=O)c1ccc(N2CCOCC2)cc1)c1ccccc1,test_scaffolds
CC(NC(=O)c1cccn1C)c1ccc(F)cc1F,test_scaffolds
O=C(NCC1CC=CCC1)N1CCC(c2nnc3ccccn23)CC1,test_scaffolds
CC(CC(C)(C)c1ccccc1)NC(=O)NC(C)c1nncn1C,test_scaffolds
CCn1cnnc1CNC(=O)NC(C)CC(C)(C)c1ccccc1,test_scaffolds
O=C(NCCc1cc(Cl)cc(Cl)c1)N(CCO)C1CC1,test_scaffolds
Cc1nnc(NC(=O)N2CCCCC2C2OCCO2)s1,test_scaffolds
CNC(=O)c1ccc(NC(=O)Nc2cnn(CCO)c2)cc1,test_scaffolds
Cc1nc2ccc(NC(=O)NCC(C)(C)NS(C)(=O)=O)cc2o1,test_scaffolds
CCCCN(CCOC)C(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
CCN(C(=O)CSc1nnc(-c2ccco2)n1C)C1CCCCC1,test_scaffolds
CCNC(=O)Cc1ccc(NC(=O)Nc2cnn(CCO)c2)cc1,test_scaffolds
Cc1ccc(NC(=O)N2CCC(C3OCCO3)CC2)c(Cl)c1,test_scaffolds
O=C(Nc1ccccc1F)N1CCCCC1C1OCCO1,test_scaffolds
Cc1cccc(CNC(=O)NC(C)c2nc(C)cs2)c1,test_scaffolds
COCC(C)NC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
Cc1ccnc2nc(C(=O)N3CCC(C)CC3)nn12,test_scaffolds
Cc1csc(C(C)NC(=O)NCc2ccccc2OC(C)C)n1,test_scaffolds
CC(C)Oc1cccc(CC(=O)C(C#N)c2ccccn2)c1,test_scaffolds
CCOc1ccccc1CNC(=O)NC(C)c1nc(C)cs1,test_scaffolds
Cc1csc(C(C)NC(=O)NCc2cccc(OCC(C)C)c2)n1,test_scaffolds
O=c1ccc(C(F)(F)F)cn1CCCOc1ccc2c(c1)OCO2,test_scaffolds
Nc1nc(SCCCOc2cccc(C(F)(F)F)c2)n[nH]1,test_scaffolds
CCC(NC(=O)c1cccn1C)c1ccc(C)cc1,test_scaffolds
N#Cc1ccnc(SCCCOc2ccc3c(c2)OCO3)c1,test_scaffolds
COc1ccccc1CCNC(=O)c1ccccc1-n1cnnn1,test_scaffolds
O=C(Cc1csc(-c2ccco2)n1)N1CCCCC1C1OCCO1,test_scaffolds
Cc1cc(C)n2nc(C(=O)NCC(C)(C)N3CCOCC3)nc2n1,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)Nc2cnn(CCO)c2)cc1,test_scaffolds
O=C(NCc1ccccn1)N1CCCC(C2OCCO2)C1,test_scaffolds
O=C(c1cc(-c2ccco2)on1)N1CCCCC1C1OCCO1,test_scaffolds
CCC(NC(=O)c1ccc(=O)n(C)c1)c1nc(-c2ccccc2)c[nH]1,test_scaffolds
O=C(Cc1ccc(-n2cccc2)cc1)N1CCCCC1C1OCCO1,test_scaffolds
CC1CN(CC(=O)N(CCC#N)c2ccccc2)CC(C)O1,test_scaffolds
Cc1nc(CC(=O)N2CCN(C(=O)CC(F)(F)F)CC2)cs1,test_scaffolds
O=C1CCCN1CCCNC(=O)N1CCCCC1C1OCCO1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)CCOc2ccccc2F)cc1,test_scaffolds
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(O)c(OC)c1)n2C,test_scaffolds
CCOc1cccc(C(C)NC(=O)NC(C)c2nc(C)cs2)c1,test_scaffolds
CCCCc1cc(NC(=O)c2ccc(-n3ccnc3)nc2)[nH]n1,test_scaffolds
CCCCc1cc(NC(=O)Cn2nc3n(c2=O)CCCCC3)[nH]n1,test_scaffolds
CCCCc1cc(NC(=O)c2ccc(S(=O)(=O)NC)o2)[nH]n1,test_scaffolds
Cc1csc(C(C)NC(=O)NCc2ccc(F)c(Cl)c2)n1,test_scaffolds
COc1ccccc1NC(=O)N1CCCCC1C1OCCO1,test_scaffolds
COc1ccccc1N1CCN(C(=O)C2CCOC2)CC1,test_scaffolds
O=C(C1CCOC1)N1CCN(c2ccccc2)CC1,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)NCCNC(=O)C(C)C,test_scaffolds
CC(C)C(=O)NCCNC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
O=C(C1CCOC1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
O=C(C1CCOC1)N1CCN(c2cccc(Cl)c2)CC1,test_scaffolds
Cc1cccc(N2CCN(C(=O)C3CCOC3)CC2)c1C,test_scaffolds
COc1ccccc1NC(=O)N1CCC(C2OCCO2)CC1,test_scaffolds
CCCc1nc2c3ccccc3n(CC#N)c(=O)n2n1,test_scaffolds
COc1ccc(S(=O)(=O)N(CCC#N)CC2CC2)cc1C,test_scaffolds
Cc1cccc(OC(F)F)c1NC(=O)C(C)OCC1CCCCO1,test_scaffolds
NC(=O)c1ccc(NC(=O)CCN2CCOC3CCCCC32)cc1,test_scaffolds
CC(CC(=O)Nc1ccc2c(c1)NC(=O)CO2)c1ccccc1,test_scaffolds
Cc1ccccc1SCC(=O)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
O=C(COc1ccc2c(c1)CCC2)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
COC(=O)c1occc1Cn1nnc(-c2ccccc2)n1,test_scaffolds
O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
O=C(CSc1ccccc1)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
Cc1nc(S(=O)(=O)NCCC(=O)NCC2CCC2)cn1C,test_scaffolds
O=C(CSc1ccc(F)cc1)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
C=CCN(CC=C)C(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
O=C(COCc1ccccc1Cl)N1CCCC(n2cccn2)C1,test_scaffolds
CCN(Cc1cccc2c1OCCO2)C(=O)Cc1c(C)nn(C)c1C,test_scaffolds
COc1cc(Cl)ccc1C(=O)Nc1ccc2c(c1)oc(=O)n2C,test_scaffolds
O=C1COc2ccc(NC(=O)c3ccc4ccccc4n3)cc2N1,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
O=C(c1cnccn1)N1CC2(CCCC2)c2c(F)cccc21,test_scaffolds
CC(C)Oc1ccccc1CC(=O)N(Cc1cnn(C)c1)C(C)C,test_scaffolds
COc1ccc(CC(=O)N2CC(n3cncn3)C2)c(OC)c1,test_scaffolds
Cc1ccc(C(=O)N2CCCc3ncccc32)cn1,test_scaffolds
O=C(NCc1ccc(-n2cncn2)nc1)c1cc[nH]n1,test_scaffolds
O=C(Nc1cccc(OCc2cn3ccccc3n2)c1)c1ccco1,test_scaffolds
Cc1csc(C(C)NC(=O)NC(CC(C)C)c2ccccc2)n1,test_scaffolds
COCCn1cc(NC(=O)Nc2cccc(SC)c2)cn1,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)N(CCC#N)CC1CC1,test_scaffolds
N#CCCN(CC1CC1)S(=O)(=O)c1cccc(Cl)c1,test_scaffolds
Cc1ccc(Oc2cc(CNC(=O)c3c[nH]nn3)ccn2)cc1C,test_scaffolds
Cn1ncc2c(NCCNS(=O)(=O)c3ccccc3)ncnc21,test_scaffolds
Cc1ccc2c(CC(=O)Nc3nnc(-c4ccccn4)s3)c[nH]c2c1,test_scaffolds
CC(NC(=O)CN1CCCC1=O)c1nnc2n1CCC2,test_scaffolds
CC(C)C(C)N(CC(F)(F)F)C(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
COC(=O)C(C)NC(=O)C1(c2ccc(OC)cc2)CCCC1,test_scaffolds
CCNC(=O)NCCNc1ccc2ccccc2n1,test_scaffolds
Cc1csc(C(C)NC(=O)NCc2ccccc2Cl)n1,test_scaffolds
NC(=O)C(c1ccc(Br)cc1)N1CCN(CCO)CC1,test_scaffolds
Cc1csc(C(C)NC(=O)NCc2ccc(Cl)cc2Cl)n1,test_scaffolds
COc1ccc(NC(=O)c2cccnc2OC)cc1-n1nnnc1C,test_scaffolds
Cc1csc(C(C)NC(=O)NCc2ccc(Cl)cc2)n1,test_scaffolds
N#CCCN(CC1CC1)S(=O)(=O)c1ccc(F)cc1Cl,test_scaffolds
Cc1ccc(F)c(S(=O)(=O)N(CCC#N)CC2CC2)c1,test_scaffolds
Cc1csc(C(C)NC(=O)NCc2ccc(OC(F)F)cc2)n1,test_scaffolds
COc1cccc(CN(C)C(=O)NC(C)c2nc(C)cs2)c1,test_scaffolds
Cc1ccc(C(C)N(C)C(=O)c2ccc(C(N)=O)cn2)s1,test_scaffolds
CCS(=O)(=O)c1ccc(C(=O)N2CCCC(n3cccn3)C2)cc1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(n3cccn3)C2)cc1S(C)(=O)=O,test_scaffolds
Cc1csc(C(C)NC(=O)N(C)Cc2ccccc2C)n1,test_scaffolds
O=C(Cc1ccc2c(c1)CCO2)N1CCCC(n2cccn2)C1,test_scaffolds
Cc1csc(C(C)NC(=O)NC(C)c2ccccc2C)n1,test_scaffolds
Cc1cccc(OC(F)F)c1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
Cc1csc(C(C)NC(=O)N(C)Cc2ccc(F)cc2)n1,test_scaffolds
CC(c1ccccn1)N(C1CC1)S(=O)(=O)Cc1ccccc1F,test_scaffolds
Cc1csc(C(C)NC(=O)N2CC(C)OC(C)C2)n1,test_scaffolds
Cc1csc(C(C)NC(=O)N(C)Cc2ccccc2)n1,test_scaffolds
O=S(=O)(Cc1ccccc1F)N1CCCC1c1ccccn1,test_scaffolds
O=C(CCNS(=O)(=O)Cc1ccccc1F)N1CCCCC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)Cc2noc3ccccc23)CC1,test_scaffolds
Cn1cnnc1C1CCN(C(=O)c2cccn2Cc2ccccc2)CC1,test_scaffolds
Cn1cnnc1C1CCN(C(=O)C2CCCc3ccccc32)CC1,test_scaffolds
CC1CCCCN1C(=O)CCNC(=O)c1cccnc1,test_scaffolds
CCC(NC(=O)NC(C)c1nc(C)cs1)c1ccc(OC)cc1,test_scaffolds
Cc1cccc(OC(F)F)c1NC(=O)NC1CCC(O)CC1,test_scaffolds
Cc1cccc(N2CCN(C(=O)C3CCOC3)CC2)c1,test_scaffolds
Cc1cccc(OC(F)F)c1NC(=O)NCC1CCCO1,test_scaffolds
Cn1cc(NC(=O)Nc2ccccc2SCCC(N)=O)cn1,test_scaffolds
CC1CCC(NC(=O)Nc2ccccc2SCCC(N)=O)CC1,test_scaffolds
C=CCCOC(C)C(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
CC1CCC(C)(NC(=O)Nc2ccccc2SCCC(N)=O)CC1,test_scaffolds
CC(C)N(C)c1cccc(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
CC(C)N(C)c1cccc(NC(=O)N(C)CC2CCCO2)c1,test_scaffolds
Cc1c(NCC(=O)NCc2ccco2)cccc1OC(F)F,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2cc3c(s2)CCC3)CC1,test_scaffolds
Cc1cccc(C(=O)NCc2ccc(-n3cncn3)nc2)n1,test_scaffolds
CS(=O)(=O)NCCN1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
Cc1occc1C(=O)Nc1ccnn1C1CCCC1,test_scaffolds
CC(OCC1CCCCO1)C(=O)N1CCC(c2ccc(O)cc2)CC1,test_scaffolds
CC1CCCN(S(=O)(=O)N2CC(C)OC(C)C2)C1,test_scaffolds
O=C(CCNS(=O)(=O)Cc1ccccc1Cl)N1CCCCC1,test_scaffolds
CCN(CC(=O)NC(C)(C)C)C(=O)c1cnc(-c2ccco2)s1,test_scaffolds
CN(C)C(=O)N1CCN(Cc2ccc(-n3ccnc3)cc2)CC1,test_scaffolds
COC(=O)c1ccc(N2CCN(C(=O)c3ccncc3)C(C)C2)cc1,test_scaffolds
COCCc1noc(CN2CCN(C(C)c3nc(C)no3)CC2)n1,test_scaffolds
Cc1noc(C(C)N2CCN(Cc3nc4ccccc4n3C)CC2)n1,test_scaffolds
CC(C)(C)c1cnc(Cn2nnn(-c3cccs3)c2=O)o1,test_scaffolds
Cc1noc(C(C)N2CCN(Cc3nc4c(F)cccc4[nH]3)CC2)n1,test_scaffolds
CC(Cn1cccn1)Nc1nccc(C(F)(F)F)n1,test_scaffolds
O=C(CN1CCc2sccc2C1)Nc1cccnc1N1CCCC1,test_scaffolds
N#CC1(C(=O)Nc2cccc(C(=O)Nc3ccccn3)c2)CCCC1,test_scaffolds
CC(NC(=O)Nc1cccc(N(C)C(C)C)c1)C1CCCO1,test_scaffolds
Cn1cc(-c2nc(C(=O)N3CCCC(n4cccn4)C3)cs2)cn1,test_scaffolds
Cc1c(C(=O)N2CCCC(n3cccn3)C2)nnn1-c1ccccc1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2csc(C3CC3)n2)CC1,test_scaffolds
CC(C)n1cnnc1CNC(=O)c1ccccc1Oc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)c2c(C)c(C)n[nH]c2=O)cc1OCC(F)F,test_scaffolds
Cc1nc(C)c(C(=O)NC2CCCc3occc32)s1,test_scaffolds
O=C(NCCCNC(=O)C1Cc2ccccc2O1)c1cccs1,test_scaffolds
CC(C)COCC(NC(=O)c1cc[nH]n1)c1ccco1,test_scaffolds
CC(NC(=O)CC1CCCCC1)C(=O)N(Cc1ccncc1)C1CC1,test_scaffolds
C#CCNC(=O)c1ccccc1NCc1nc(-c2ccoc2)no1,test_scaffolds
CN(CC(=O)NC1CCCC1)C(c1ccc(F)cc1)c1cccnc1,test_scaffolds
CCN(CC)C(=O)CN(C)C(=O)c1cccc2ncccc12,test_scaffolds
O=C(Nc1ccc(-c2nc3ccc(F)cc3[nH]2)cc1)c1cnns1,test_scaffolds
O=C(Cc1ccccc1Br)NCc1ccc(O)cc1,test_scaffolds
O=C(N=c1[nH]c2ccccc2[nH]1)c1csc(-c2nc[nH]n2)n1,test_scaffolds
CCNC(=O)Cc1ccc(NC(=O)NC2CCCNC2=O)cc1,test_scaffolds
Cn1ccc2c(C(=O)NCc3ccccc3Cn3ccnc3)cccc21,test_scaffolds
Cc1ccc2cc(C(=O)NCc3cc[nH]c(=O)c3)[nH]c2c1,test_scaffolds
Cc1csc(CCNC(=O)c2cc(-c3ccco3)on2)n1,test_scaffolds
N#Cc1ccc(N2CCCN(Cc3cn4ccsc4n3)CC2)cc1,test_scaffolds
CN(C)C(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
CCc1nnc(CNc2ccccc2N(C)c2ccccc2)o1,test_scaffolds
CC(Cc1ccsc1)NC(=O)c1cccnc1Oc1cccnc1,test_scaffolds
Cc1noc(CCCC(=O)NCC(C)(C)c2ccccc2C)n1,test_scaffolds
Cc1cc(NC(=O)N(C)CCOc2ccc(F)cc2)ccc1C(N)=O,test_scaffolds
CCCc1cc(C(=O)Nc2nc(C)c(SCC#N)s2)[nH]n1,test_scaffolds
COc1ccnc(N2CCN(C(=O)c3cccn4ccnc34)CC2)n1,test_scaffolds
Cc1[nH]c(C(=O)N(C)Cc2ccc(F)cc2)c(C)c1C(=O)OC(C)C,test_scaffolds
COc1cc2nc(-c3ccc(O)cc3)[nH]c(=O)c2cc1OC,test_scaffolds
NC(=O)CC1CCCCN1C(=O)COc1ccc(F)cc1F,test_scaffolds
Cc1cc(C)n(CC2CN(CC(=O)N(C)Cc3ccco3)CCO2)n1,test_scaffolds
Cc1cc(C)n(CC2CN(CCn3cncn3)CCO2)n1,test_scaffolds
Cc1cc(C)n(CC2CN(c3ncnc4ccsc34)CCO2)n1,test_scaffolds
Cc1cc(N2CCOC(Cn3nc(C)cc3C)C2)nc(N)n1,test_scaffolds
Cc1cc(C)n(CC2CN(CC(=O)NC(C)(C#N)C3CC3)CCO2)n1,test_scaffolds
Cc1cc(C)n(CC2CN(CC(=O)NCc3ccccn3)CCO2)n1,test_scaffolds
CCC(=O)N1CCCC(C(=O)N(CC)Cc2c(F)cccc2F)C1,test_scaffolds
O=C(CSc1ccccc1)NC(c1ccccc1)c1nccs1,test_scaffolds
Cn1cnnc1CCNC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
Cn1cc(CCNC(=O)Nc2scnc2-c2ccc(F)cc2)cn1,test_scaffolds
Cc1ccccc1C(C)(C)CNC(=O)C(C)Sc1nncn1C,test_scaffolds
COc1cccc(COCC(=O)N2CCCC(n3cccn3)C2)c1,test_scaffolds
COc1ccnc(N2CCN(C(=O)c3cc(C4CC4)on3)CC2)n1,test_scaffolds
CN(CC(=O)N1CCCC(n2cccn2)C1)c1ncnc2[nH]cnc12,test_scaffolds
Cc1cc(C(=O)N2CCCC(n3cccn3)C2)c2c(C)noc2n1,test_scaffolds
CNC(=O)c1cc(C)nc2ccc(Br)cc12,test_scaffolds
Cc1nc2cc(C(=O)NC3CCN(C(=O)C4CC4)CC3)ccc2n1C,test_scaffolds
CCc1ccc(C(=O)N2CCOC(CC)C2)s1,test_scaffolds
CC(C)(C)OC(=O)NCC1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)N(CCC#N)CC2CC2)cc1,test_scaffolds
CCCc1nc2c3cc(OC)c(OC)cc3n(CC#N)c(=O)n2n1,test_scaffolds
NC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(OC(F)F)c1,test_scaffolds
O=C(NCCc1ccccn1)c1cnc(Cc2ccc(F)cc2)s1,test_scaffolds
O=C(c1cc[nH]n1)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1,test_scaffolds
COc1cccc(C(=O)N(C2CCCC2)C2CC2)c1,test_scaffolds
N#Cc1ccccc1N1CCN(c2nccc(C(F)(F)F)n2)CC1,test_scaffolds
Cc1cc(C)n(-c2ccc(CNc3ncc(C#N)cc3Cl)cn2)n1,test_scaffolds
Cc1csc(-c2ccc(NC(=O)CCNC(=O)C3CC3C)cc2)n1,test_scaffolds
Cn1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)cn1,test_scaffolds
CC(=O)NCC1CCN(C(=O)c2ccc(-c3ccco3)nc2C)CC1,test_scaffolds
O=C1OCCC1N1CCCC(c2nc(-c3ccc(Cl)cc3)no2)C1,test_scaffolds
O=C(Nc1ccn(CCc2ccncc2)n1)c1cc(Cl)ccc1F,test_scaffolds
Cc1ncc(C(=O)Nc2scc(C3CCCCC3)c2C(N)=O)s1,test_scaffolds
Cc1cc(C)n(CC2CN(C3CC(C)OC3=O)CCO2)n1,test_scaffolds
CC(Cn1cccn1)NCc1cnc(-c2ccccc2)nc1,test_scaffolds
Cc1noc(NC(=O)c2nn(C)c(=O)c3ccccc23)n1,test_scaffolds
O=C(NCC(O)c1ccccc1)Nc1ccc(F)c(F)c1F,test_scaffolds
C#CCN(Cc1ccco1)C(=O)c1cn(-c2ccc(F)cc2)nn1,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1CCc1cc(F)cc(F)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)NCC(O)c2ccccc2)c1,test_scaffolds
COC(=O)CN(Cc1ccccc1)C(=O)c1nccc2ccccc12,test_scaffolds
CCc1nc(C)c(C(=O)N2CCN(Cc3noc(C)n3)CC2)s1,test_scaffolds
COc1cccc(N2CCC(CNc3cnn(C)c(=O)c3Cl)C2)c1,test_scaffolds
CC(NC(=O)c1ccoc1)C(=O)Nc1nc2c(s1)C(=O)CCC2,test_scaffolds
Cc1cccc(C2(C(=O)NCCC(=O)N(C)C)CCCC2)c1,test_scaffolds
COCCOc1ccc(S(=O)(=O)N=c2[nH]c(C)cs2)cc1,test_scaffolds
COCCOc1cccc(C(=O)N2CCCC(n3cccn3)C2)c1,test_scaffolds
Cc1cccc(OCCN(C)c2ncc(S(N)(=O)=O)s2)c1,test_scaffolds
Cc1ccccc1CC(=O)N1CCN(C(=O)CCC2CCCO2)CC1,test_scaffolds
CCn1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)cn1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1ccccc1-n1ccnc1,test_scaffolds
COc1ncccc1CNC(=O)Cn1c(C2CC2)nc2ccccc21,test_scaffolds
COCc1nc(C(=O)N(c2ccc(OC)cc2)C(C)C2CC2)cs1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)NCC2(c3ccc(F)cc3)CC2)cc1,test_scaffolds
CCC(=O)NC1CCCN(C(=O)c2ccc(-c3ccco3)nc2C)C1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1cccc(COC(C)(C)C)c1,test_scaffolds
CCc1nc(C(=O)Nc2ncccc2C)nn1-c1ccccc1Cl,test_scaffolds
N#CCCN(Cc1ccco1)C(=O)C1Cc2ccccc2O1,test_scaffolds
CC(C)(C(=O)NCCS(=O)(=O)c1ccccc1)c1ccccc1F,test_scaffolds
NS(=O)(=O)Cc1cccc(C(=O)N2CCCC(n3cccn3)C2)c1,test_scaffolds
CC(Sc1ncccc1C(=O)NCC(C)(C)C)C(=O)N1CCCC1,test_scaffolds
CC(=O)NC1CCCN(C(=O)c2ccn(-c3ccccc3Cl)n2)C1,test_scaffolds
Cc1ccc(OCC(C)NC(=O)c2cnn3cccnc23)cc1,test_scaffolds
N#CCCN(CC1CC1)S(=O)(=O)c1cc(F)ccc1F,test_scaffolds
NC(=O)c1ccc(-c2nnn(CCCc3ccccc3)n2)cc1,test_scaffolds
O=C(Cn1ccccc1=O)NCC(=O)Nc1ccc(F)c(F)c1F,test_scaffolds
O=C1OC(C(=O)N2CCCCCC2)Cc2ccccc21,test_scaffolds
CCC1c2ccsc2CCN1C(=O)C1CCOC1,test_scaffolds
O=C(C1CCOC1)N1CCCC1C1CCCCC1,test_scaffolds
CCc1cc(C#N)c(NC(=O)c2nc(SC)n3ccccc23)s1,test_scaffolds
O=C(NCCc1ccccc1C(F)(F)F)C1CCOC1,test_scaffolds
CC1CN(C(=O)c2ccc(CNC(=O)C3CCOC3)cc2)CC(C)O1,test_scaffolds
COCCCN(C)C(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
O=C(Cn1ccccc1=O)Nc1ccc(-c2nccs2)cc1,test_scaffolds
N#Cc1c(F)cccc1NCCNS(=O)(=O)c1cccs1,test_scaffolds
N#CCCN(CC1CC1)S(=O)(=O)c1cc(F)cc(F)c1,test_scaffolds
O=C(CCc1cccc(F)c1F)N1CCN(c2nccs2)CC1,test_scaffolds
CCN(Cc1c(F)cccc1F)C(=O)Cc1c(C)nn(C)c1C,test_scaffolds
CCn1c(SCC(=O)Nc2ccc[nH]c2=O)nc2ccccc21,test_scaffolds
Clc1cc(CNc2ncnc3[nH]cnc23)cc2c1OCCO2,test_scaffolds
Cc1cccc(C2(CNC(=O)NC(C)c3nncn3C)CCCC2)c1,test_scaffolds
CCn1nnc2cc(C(=O)Nc3cccc4[nH]ccc34)ccc21,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2ccc3oc(=O)ccc3c2)s1,test_scaffolds
Cc1ccc(Oc2ccc(NC(=O)CCCn3cncn3)cn2)cc1,test_scaffolds
Cc1csc(-c2cccc(NC(=O)CCNC(=O)C3CC3C)c2)n1,test_scaffolds
Cc1cc(C(=O)N2CCN(CC(N)=O)CC2)c2c(C)nn(C)c2n1,test_scaffolds
Cc1nc(-c2ccco2)ccc1C(=O)NC(C)c1ccncc1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N=c2[nH]cc(C)s2)cc1,test_scaffolds
CC(=O)N1CCCC1C(=O)NCc1nncn1-c1ccccc1,test_scaffolds
Cc1ccc(F)c(-n2nnnc2CSc2nncn2C(C)C)c1,test_scaffolds
CN(Cc1nnc2ccccn12)C(=O)C1Cc2cc(Cl)ccc2O1,test_scaffolds
O=C(CN1CCN(c2nccs2)CC1)N(C1CCCC1)C1CC1,test_scaffolds
Cc1ccc(C(=O)N2CCC(c3nncn3C)CC2)cc1Cl,test_scaffolds
Cn1cnnc1C1CCN(C(=O)CCCOc2ccccc2)CC1,test_scaffolds
Cc1cccc(NC(=O)CN(C)C(=O)COCC2CC2)n1,test_scaffolds
CC1CN(C(=O)c2cnc(Cc3ccc(F)cc3)s2)C(C)CO1,test_scaffolds
O=C(c1ccc(Oc2cccnc2)cc1)N1CCCC(n2cccn2)C1,test_scaffolds
Cc1cc(C)n(CC2CN(Cc3nc(-c4ccoc4)no3)CCO2)n1,test_scaffolds
CC(C(=O)N1CCCC1)N1CCN(C(C)c2nc(C3CC3)no2)CC1,test_scaffolds
Cc1cc(CN2CCN(c3ccc4nnc(C)n4n3)CC2)on1,test_scaffolds
Cc1cc(C)n(CC2CN(c3nnc(C)c(C)c3C#N)CCO2)n1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccc(C(N)=O)cc2)cc1,test_scaffolds
c1ccc(-n2nnnc2CCCN2CCOCC2)cc1,test_scaffolds
COc1ccnc(N2CCN(C(=O)c3cccc4c3OCO4)CC2)n1,test_scaffolds
COc1ccc(OC)c(C(=O)NCCc2cccs2)c1,test_scaffolds
COC(=O)CC(NC(=O)c1ccn(-c2ccccc2)n1)c1ccccc1,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)N2CCC(CC(N)=O)CC2)n1,test_scaffolds
O=C(N=c1[nH]nc2ccccn12)c1ccc(-n2cnnn2)cc1Cl,test_scaffolds
CCC1CN(C(=O)COCc2nc3ccccc3s2)CCO1,test_scaffolds
COCC(=O)NCC1(c2ccc3c(c2)OCO3)CC1,test_scaffolds
CC1CN(C(=O)c2occc2COc2cccc(C#N)c2)CC(C)O1,test_scaffolds
CC(NC(=O)CN1CCOC(Cn2cccn2)C1)c1ccco1,test_scaffolds
COC(=O)c1c(NC(=O)CCc2c(C)noc2C)sc(C)c1C,test_scaffolds
CC(C)N(C)c1cccc(NC(=O)NCC2CCCO2)c1,test_scaffolds
CCc1nc(C(=O)N(C)C2CCCC2)nn1-c1ccccc1Cl,test_scaffolds
Cc1cc(C(=O)N(Cc2ccc3c(c2)OCCO3)C2CCCC2)on1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1cccc(N(C)C(C)C)c1,test_scaffolds
CC(C)N(C)c1cccc(NC(=O)NCC(O)c2ccccc2F)c1,test_scaffolds
COC(=O)CN1CCN(c2ncnc3[nH]ccc23)CC1,test_scaffolds
C=CCNC(=O)Nc1ccc(C(=O)N2CCCC2c2ccccc2)cc1,test_scaffolds
CN(CC1=NS(=O)(=O)c2ccccc2N1)c1ccc(F)cc1,test_scaffolds
COCCc1noc(CSc2cc(C)c3ccccc3n2)n1,test_scaffolds
Cc1ccc(OCc2nnc(SCc3nnc(C(C)C)o3)o2)cc1,test_scaffolds
CC(C#N)(NC(=O)CN1CCOC(Cn2cccn2)C1)C1CC1,test_scaffolds
CC1CN(C(=O)c2cnc(Cc3ccc(F)cc3)s2)CC(C)O1,test_scaffolds
O=C(Nc1ccc(N2CCCC2)cn1)c1ccc(N2CCCC2)nn1,test_scaffolds
Cc1cc(C)n(CC2CN(C3CCOC3=O)CCO2)n1,test_scaffolds
O=C(CCN1CCOC(Cn2cccn2)C1)N1CCc2ccccc21,test_scaffolds
Cn1cnnc1C1CCN(C(=O)CC2OCCc3sccc32)CC1,test_scaffolds
Cc1cc(N2CCOC(Cn3cccn3)C2)nc(N)n1,test_scaffolds
Cc1noc(C(C)N2CCN(c3ncnc4[nH]ccc34)CC2)n1,test_scaffolds
c1cnn(CC2CN(c3ncnc4ccsc34)CCO2)c1,test_scaffolds
Nc1cc(N)nc(SCCOc2ccc3c(c2)CCC(=O)N3)n1,test_scaffolds
Cc1cc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)no1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)c1c[nH]nc1C1CCCCC1,test_scaffolds
CN(C)c1cccc(C(=O)N(C2CCCC2)C2CC2)c1,test_scaffolds
CC(=O)Nc1cc(F)c(F)cc1NC(=O)c1noc2c1CCCC2,test_scaffolds
CN(CCc1ccccc1)C(=O)c1ccc(N2CCCC2)nn1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)N1CCCC(n2cccn2)C1,test_scaffolds
NC(=O)c1csc(C(=O)N2CCCC(n3cccn3)C2)c1,test_scaffolds
COc1ccnc(N2CCN(C(=O)c3cnc[nH]3)CC2)n1,test_scaffolds
O=C(Nc1nccs1)C1CCCN1S(=O)(=O)N1CCCCC1,test_scaffolds
CCCN(CC1CC1)C(=O)Cc1cc(=O)oc2cc(OC)ccc12,test_scaffolds
CC(=O)c1cccc(OC(C)C(=O)N(C)CCc2ccncc2)c1,test_scaffolds
Cc1c(C(=O)Nc2ccc(OCc3ccco3)c(Cl)c2)cnn1C,test_scaffolds
CC(c1cccnc1)N(C(=O)CN1CCCCCC1=O)C1CC1,test_scaffolds
O=C(NCCN1CCCCCC1=O)C1CCCN1C(=O)C1CCCC1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCCc2ccc(F)cc2)c(Cl)c1,test_scaffolds
Cc1cc(-c2csc(NC(=O)C(C)NC(=O)C3CCC3)n2)c(C)o1,test_scaffolds
CSc1sc(NC(=O)Cc2c(C)nn(C)c2C)nc1C,test_scaffolds
O=C(Cn1c(C2CC2)nc2ccccc21)NCC(=O)N1CCCCC1,test_scaffolds
Cc1cc(C(=O)N2c3ccccc3CC2C(N)=O)nn1C(C)(C)C,test_scaffolds
Cc1c(C(=O)Nc2ccc3nc(C4CC4)sc3c2)cnn1C,test_scaffolds
CC(=O)NC(C)(C)C(=O)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
Cc1ccc(C(=O)NCCC(=O)N2CCCCC2C)cn1,test_scaffolds
Cc1nc(-c2c[nH]c(C(=O)NC(C)c3sc(C)nc3C)c2)cs1,test_scaffolds
Cc1cccc(C2CC2C(=O)NC(C)c2ccc3[nH]c(=O)[nH]c3c2)c1,test_scaffolds
CN1CCN(C(=O)c2cn(-c3ccc(C(F)(F)F)cn3)nn2)CC1,test_scaffolds
O=C(NC1(C(=O)NC2CCCC2)CCCC1)c1ccc2[nH]ncc2c1,test_scaffolds
COC(=O)C(N)CSc1cc(C)nc2ccccc12,test_scaffolds
COC(=O)C(N)CSc1cc(C)nc2ccc(F)cc12,test_scaffolds
O=C(Nc1ccc(OC(F)F)c2ncccc12)N1CCOCC1,test_scaffolds
O=C(Nc1ccccn1)c1ccc(Cn2cccn2)o1,test_scaffolds
COc1ccc(C(=O)N(C2CCCC2)C2CC2)cc1,test_scaffolds
O=S(=O)(NCc1cccc(OCC(F)F)c1)N1CCOCC1,test_scaffolds
COc1ccccc1NC(=O)C(C)N1CCN(C(=O)NC(C)C)CC1,test_scaffolds
COC(=O)C(CNC(=O)c1ccc(F)c(F)c1)Cc1ccc(O)cc1,test_scaffolds
CCc1nnc(NC(=O)c2nc(C3CC3)n(-c3ccccc3)n2)s1,test_scaffolds
O=C(COCCOc1ccccc1)N1Cc2ccccc2C1,test_scaffolds
COc1ccc(-c2cnc(CCC(=O)Nc3ccncc3)o2)cc1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)o1,test_scaffolds
O=C(C1CC1c1ccc(Cl)cc1)N(Cc1ccccn1)C1CC1,test_scaffolds
COC(=O)CC(NC(=O)Cc1cccc(O)c1)c1ccc(Cl)cc1,test_scaffolds
Cc1cnn(CC2CC2)c1NC(=O)CCc1ccccc1,test_scaffolds
Cn1cnnc1C1CCN(C(=O)Cc2ccc3c(c2)CCO3)CC1,test_scaffolds
CC(=O)Nc1cc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)ccc1F,test_scaffolds
COC(=O)c1ccccc1NCC(=O)NCc1ccco1,test_scaffolds
COc1ccc(Cl)cc1C(=O)N1CCCN(c2ncccn2)CC1,test_scaffolds
Cc1csc(N2CCN(C(=O)C3CC3c3ccc(C)s3)CC2)n1,test_scaffolds
CC(c1nc(C2CC2)no1)N1CCN(CC(=O)NC2CCCC2)CC1,test_scaffolds
Cc1ccccc1CC(=O)NCC(=O)Nc1ccc(-n2cncn2)cc1,test_scaffolds
N#CCCN(CC1CC1)S(=O)(=O)c1ccccc1,test_scaffolds
COC(=O)c1ccc2c(=O)[nH]c(-c3cccc(F)c3)nc2c1,test_scaffolds
O=C(CN1CCOC(Cn2cccn2)C1)NCc1ccco1,test_scaffolds
Cc1cc(C(=O)N(C)Cc2ccncc2)nc2ccccc12,test_scaffolds
O=C1COc2cc(C(=O)Nc3cccc(-n4ccnc4)c3)ccc2N1,test_scaffolds
CC(=O)N1CCCN(C(=O)Cn2c(C3CC3)nc3ccccc32)CC1,test_scaffolds
COc1cc(C2(C(=O)NCC(=O)NC3CC3)CC2)ccc1C,test_scaffolds
CCc1nc(C)c(C(=O)N2CC(C(=O)OC)Oc3ccccc32)s1,test_scaffolds
CC(C)CCOc1ccccc1CNC(=O)C1CCCN(C(N)=O)C1,test_scaffolds
NC(=O)c1ccc(NC(=O)NCCc2ccc(Cl)cc2)cc1F,test_scaffolds
COCCCN(C)C(=O)c1cccc2ncccc12,test_scaffolds
COCCCN(C)C(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
CC(NC(=O)C1CCCN(C(N)=O)C1)c1nnc2n1CCC2,test_scaffolds
COc1ccc(-c2nc(CCNC(=O)c3scnc3C)co2)cc1,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)Cc1ccccc1C(F)(F)F,test_scaffolds
CSc1ccc(C(C)NC(=O)C2CCCN(C(=O)C3CC3)C2)cc1,test_scaffolds
CC(C)(C(=O)NCc1ccc(NC(N)=O)cc1)c1ccccc1F,test_scaffolds
Cn1cc(CNC(=O)C(C)(C)c2cccc(C(F)(F)F)c2)cn1,test_scaffolds
CCSc1ccc(NC(=O)Cc2csc(-c3nc[nH]n3)n2)cn1,test_scaffolds
CC(CC(=O)NCc1cccc(NC(N)=O)c1)NC(=O)C1CCCC1,test_scaffolds
COC(=O)c1ccc(C(=O)NCCC(=O)N2CCCC2)s1,test_scaffolds
Cn1cccc1C(=O)NCCOc1ccc(F)cc1,test_scaffolds
CN(Cc1nnc2ccccn12)c1nc2ccccc2s1,test_scaffolds
N#CCCN(CC1CC1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
Cc1cc(C)n(CC2CN(CCC(=O)NC3CCCCC3)CCO2)n1,test_scaffolds
Cc1nnc(C2Cc3ccccc3CN2CC(N)=O)o1,test_scaffolds
CC(C)c1noc(C(C)N2CCN(c3ncnc4[nH]ccc34)CC2)n1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)Nc3ccc4cn[nH]c4c3)s2)o1,test_scaffolds
Cc1nc(CN2CCN(c3ncc(C#N)cc3Cl)CC2)cs1,test_scaffolds
COc1cccnc1NC(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
COc1ncccc1NC(=O)Cc1nc(-c2ccsc2)oc1C,test_scaffolds
Cc1cc(NC(=O)Cc2csc(-c3ccc4c(c3)OCO4)n2)no1,test_scaffolds
CCn1cc(NC(=O)c2cc(-c3cccc(Cl)c3)no2)ccc1=O,test_scaffolds
Cc1ccsc1CNC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
O=C(CN1CCOC(Cn2cccn2)C1)NCc1ccccn1,test_scaffolds
Fc1cccc(-n2ccc(CN3CCOC(Cn4cccn4)C3)n2)c1,test_scaffolds
Cc1noc(C(C)N2CCN(C(C)C(=O)Nc3ncccn3)CC2)n1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(OCc3ccco3)c(Cl)c2)cn1,test_scaffolds
CN(Cc1ccco1)C(=O)CN1CCOC(Cn2cccn2)C1,test_scaffolds
O=C(CCc1nc(-c2nc[nH]n2)no1)Nc1ccc2ncccc2c1,test_scaffolds
CC(C1CC1)N(C)C(=O)c1cccc(CSc2nccn2C)c1,test_scaffolds
O=C(NCc1ccccc1-n1ccnc1)c1c[nH]nc1C1CCCCC1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)o1,test_scaffolds
O=C(COc1ccccc1F)N1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CCOC(=O)N(C)CC(=O)Nc1ccc2ncccc2c1,test_scaffolds
O=C(Cc1ccccc1F)N1CCN(C(=O)C2CCC2)CC1,test_scaffolds
CC(OCC1CC1)C(=O)N1CCN(C(=O)Cc2ccccc2F)CC1,test_scaffolds
Cc1cc(C(=O)N2CCCCC2C)ccc1NC(=O)C1CCOC1,test_scaffolds
COC(C(=O)N1CCN(c2ccc(Cl)cn2)CC1)c1ccccc1,test_scaffolds
O=C(NCCCS(=O)(=O)c1ccccc1)c1ccc(F)c(F)c1,test_scaffolds
Cc1nc(C)c(C(=O)NCCCS(=O)(=O)c2ccccc2)s1,test_scaffolds
O=C(NCCc1ccccc1F)c1ccccc1-n1cnnn1,test_scaffolds
CCN(Cc1cccs1)C(=O)c1csc(S(N)(=O)=O)c1,test_scaffolds
Cn1nnnc1SCC1=NS(=O)(=O)c2ccccc2N1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N(CCC#N)C(C)C)cc2c1,test_scaffolds
O=C(NCCC(=O)N1CCN(c2ccccc2)CC1)NC1CC1,test_scaffolds
COc1ccc(-c2noc(-c3ccc4nnc(C)n4c3)n2)cn1,test_scaffolds
COc1cccc(CC(=O)N(Cc2cccnc2)Cc2ccco2)c1,test_scaffolds
C#Cc1cccc(N(Cc2ccco2)Cc2cc(=O)n(C)c(=O)n2C)c1,test_scaffolds
CCOC(C)C(=O)Nc1cnn(Cc2cn3ccccc3n2)c1,test_scaffolds
O=C1CC(c2nc(-c3ccc(F)cc3)no2)CN1Cc1ccccn1,test_scaffolds
O=C(c1ncccc1OCc1ccncc1)N1CCc2ccccc21,test_scaffolds
COc1cc(C)c(S(=O)(=O)N=c2[nH]c(C)cs2)cc1OC,test_scaffolds
CCN1CCN(C(=O)c2nnn(-c3cccc(F)c3)c2C2CC2)CC1,test_scaffolds
Cc1oc(-c2ccsc2)nc1CC(=O)N(C)C(C1CC1)C1CC1,test_scaffolds
COC(=O)CC(NC(=O)C(C)c1c(C)nn(C)c1C)c1cccs1,test_scaffolds
C#CCNC(=O)N1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
NC(=O)c1ccc(COc2nc(-c3ccccc3Cl)no2)cc1,test_scaffolds
O=C(OCC1CC1)c1[nH]nc(C2CC2)c1Br,test_scaffolds
Cc1cc(C(=O)Nc2nc(C)c(SCC#N)s2)c2[nH]ncc2c1,test_scaffolds
O=C(NCC1CCOC1)NC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CC(Nc1nccc(C(F)(F)F)n1)C(C)n1cccn1,test_scaffolds
O=C1OCCC1N1CCOC(Cn2cccn2)C1,test_scaffolds
CCOC(C)C(=O)Nc1ccc(Sc2nncn2C)c(Cl)c1,test_scaffolds
CCOC1CCN(C(=O)C(C)Oc2ccccc2C(F)(F)F)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(C(C)c2ccccc2OC)CC1,test_scaffolds
CC1CCC(NC(=O)Nc2cccc(C(=O)NCCC(N)=O)c2)CC1,test_scaffolds
Cc1ccc(CNC(=O)CCc2ccc(S(N)(=O)=O)cc2)n1C,test_scaffolds
COc1ccc(-c2nc(CCNC(=O)NC3CCCC3)co2)cc1,test_scaffolds
CC1(C)CN(C(=O)c2occc2COc2cccc(C#N)c2)CCO1,test_scaffolds
CC(C)(C(=O)NCCN1CCOCC1)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(NC(c1ccc(F)cc1)C1CCC1)N1CCC(CO)CC1,test_scaffolds
Cc1ccc(-c2ccncc2)cc1NC(=O)CNC(=O)OC(C)(C)C,test_scaffolds
CSc1nnc(COc2nc(-c3ccccc3Cl)no2)s1,test_scaffolds
COCCNc1nc(-c2ccc(S(N)(=O)=O)cc2)cs1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)C(C)n3ccnc3)C2)c1,test_scaffolds
CC1CC(N2CCOC(Cn3cccn3)C2)C(=O)O1,test_scaffolds
CCS(=O)(=O)N1CCN(C(C(=O)OC)c2ccc(F)cc2)CC1,test_scaffolds
CCOc1ccccc1C(=O)N1CCCC(n2cc(C)cn2)C1,test_scaffolds
CC(C(=O)N1CCCC(n2cccn2)C1)n1ccnc1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)Cc3noc4ccccc34)C2)c1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)C(C)COCc3ccccc3)C2)c1,test_scaffolds
COc1ccc(C(=O)N2CCCC(n3cc(C)cn3)C2)c(F)c1,test_scaffolds
COc1cccc(COCC(=O)N2CCCC(n3cc(C)cn3)C2)c1,test_scaffolds
COc1ccc(SC(C)C(=O)N(C)CCN2CCOCC2)cc1,test_scaffolds
O=C(c1cc2cc(Cl)ccc2o1)N1CCCCC1C1OCCO1,test_scaffolds
CC1CC1C(=O)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2cccc(C(C)=O)c2)CC1,test_scaffolds
Cc1cc(C)n2ncc(C(=O)NCCc3nnc4n3CCC4)c2n1,test_scaffolds
O=C(CCN1CC(n2cccn2)C1)N1CCc2ccccc21,test_scaffolds
CC(NC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1ccccn1,test_scaffolds
CSc1sc(NC(=O)c2cc(C)nn2C)nc1C,test_scaffolds
O=C(NCc1ccccc1OCc1ccccc1)c1cnn[nH]1,test_scaffolds
Cc1ccc(CC(=O)NCC(=O)Nc2ccc(-n3cncn3)cc2)cc1,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)Cc2cn3cccc(C)c3n2)n1,test_scaffolds
O=C(NCCc1ccco1)C1CCCN1c1ncnc2sccc12,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)N1CCCCC1Cc1ccccc1,test_scaffolds
O=C(NCC(F)(F)F)N1CCN(Cc2cccc(O)c2)CC1,test_scaffolds
COCCn1c(SCCn2cncn2)nc2cc(Cl)ccc21,test_scaffolds
N#Cc1ccc(N2CCN(C(=O)C3CCCO3)CC2)c(F)c1,test_scaffolds
O=C(CC1C=CCC1)N1CCC(c2nc(-c3ccccn3)no2)CC1,test_scaffolds
CC1(C)COCCN1C(=O)c1cnc(Cc2ccc(F)cc2)s1,test_scaffolds
COCc1nc(-c2cc(Br)ccc2OC)cs1,test_scaffolds
Cc1nc(N2CC(n3cccn3)C2)c2cnn(-c3ccccc3)c2n1,test_scaffolds
COc1cc(C2(C(=O)NC3CCC4(CC3)OCCO4)CC2)ccc1C,test_scaffolds
COc1ccccc1C(C)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
CCN(CC(C)C#N)C(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
Cc1nc2ccc(NC(=O)CN(C)C(=O)OC(C)(C)C)cc2o1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2ccc3oc(=O)ccc3c2)[nH]1,test_scaffolds
CCCn1nccc1NC(=O)Cc1nc(-c2ccsc2)oc1C,test_scaffolds
COCC(=O)N1CCN(Cc2ccc(-n3ccnc3)cc2)CC1,test_scaffolds
Cc1cccn2cc(CC(=O)Nc3ccc(-n4ccnc4C)nc3)nc12,test_scaffolds
O=C(C1CC1c1cccc(Cl)c1)N1CCCC1c1ccncc1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)NC(C)C(=O)N1CCCCC1C,test_scaffolds
Cc1[nH]ncc1C(=O)NCC(=O)Nc1ccc(-n2cccn2)cc1,test_scaffolds
Cc1nc(-c2ccco2)ccc1C(=O)N(C)Cc1cnn(C)c1,test_scaffolds
COC(=O)c1cccc(NCC(=O)NCc2ccco2)c1,test_scaffolds
Cc1ccsc1CN(C(=O)c1ccc2nncn2c1)C(C)C,test_scaffolds
COc1ccc(NC(=O)N(Cc2ccccc2)Cc2cc[nH]n2)cc1,test_scaffolds
CCNC(=O)c1ccccc1NC(=O)CCc1ccncc1,test_scaffolds
CCn1c(CNC(=O)CNc2ccccc2OC)nc2ccccc21,test_scaffolds
COc1ccc(Cl)cc1NC(=O)NC(Cc1ccccc1)C(N)=O,test_scaffolds
CN(C)C(=O)CN1CCN(Cc2cnn(-c3ccccc3)n2)CC1,test_scaffolds
CC(OCc1ccccc1)C(=O)N1CCCC(n2cccn2)C1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCC(N3CCNC3=O)CC2)ccc1F,test_scaffolds
CCCCn1nnnc1CN1CCN(C(C)c2nc(C)no2)CC1,test_scaffolds
Cc1nccn1-c1ccnc(C(=O)NCC2(c3ccccc3)CCC2)c1,test_scaffolds
CCOC1CCCN(C(=O)c2ccc(-c3ccco3)nc2C)C1,test_scaffolds
Cc1ccc2c(CC(=O)N3CCCC(n4cccn4)C3)c[nH]c2c1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N2CCCC(n3cccn3)C2)cc1,test_scaffolds
CCc1noc(C(C)N2CCN(c3ncnc4[nH]ccc34)CC2)n1,test_scaffolds
Cc1nnc(N2CCOC(Cn3cccn3)C2)c(C#N)c1C,test_scaffolds
Cc1ccc(C(=O)Nc2ccn(CCc3ccncc3)n2)cc1F,test_scaffolds
CC(=O)NCc1ccc(C(=O)N2CCCC(n3cccn3)C2)s1,test_scaffolds
CCN(CC(C)C#N)C(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
O=C(c1cnc2sccn2c1=O)N1CCCC(n2cccn2)C1,test_scaffolds
CC(C(=O)NCc1ccco1)N1CCOC(Cn2cccn2)C1,test_scaffolds
CC(c1nc(C2CC2)no1)N1CCN(C2CCOC2=O)CC1,test_scaffolds
CC1CC(N2CCN(C(C)c3nc(C4CC4)no3)CC2)C(=O)O1,test_scaffolds
CC(C(=O)N1CCCCCC1)N1CCN(C(=O)C2CCC2)CC1,test_scaffolds
Cc1noc(C)c1C(C)C(=O)N(CC(F)(F)F)c1ccccn1,test_scaffolds
Cc1csc(-c2ccc(C(=O)NC(C)CN3CCOCC3)cc2)n1,test_scaffolds
Cn1c(CN2C(=O)c3ccccc3CS2(=O)=O)cc(=O)n(C)c1=O,test_scaffolds
Cc1ccc(SCCNC(=O)NC(C)C(=O)N2CCCCC2)cc1,test_scaffolds
O=C(CNC(=O)C1CCCC1)Nc1ccc2ncccc2c1,test_scaffolds
CCC(=O)Nc1ccc(Cl)c(NC(=O)NCCC2CCCO2)c1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)Nc1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1cc(Cn2c(-c3ccccn3)noc2=O)on1,test_scaffolds
O=C(Nc1cn[nH]c1)c1nnn(-c2cccc(F)c2)c1C(F)(F)F,test_scaffolds
O=C(CNC(=O)c1c[nH]c2ncccc12)Nc1cccc2cccnc12,test_scaffolds
O=C(CCNC(=O)c1ccco1)NC1(c2ccc(F)cc2)CCCC1,test_scaffolds
O=C(CN1C(=O)c2ccccc2CS1(=O)=O)NC(C1CC1)C1CC1,test_scaffolds
Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N1CCCC1c1ccc[nH]1,test_scaffolds
Cc1cnc(C(=O)Nc2ccc(Oc3ccc(F)cc3)cn2)cn1,test_scaffolds
O=C(NCc1[nH]ncc1Br)c1cccc(Cl)c1Cl,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1cccc(F)c1F,test_scaffolds
COc1cc(C)c(S(=O)(=O)N=c2[nH]cc(C)s2)cc1OC,test_scaffolds
O=C(NCCc1cccc(Cl)c1)c1ccccc1-n1cnnn1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)NC(C)C(=O)N2CCCCC2)o1,test_scaffolds
CC(C)(C(=O)NCc1cccc(NC(N)=O)c1)c1ccccc1F,test_scaffolds
CC(C)n1nccc1NC(=O)CCNC(=O)N(C)Cc1ccccc1,test_scaffolds
O=C(Nc1cc(-c2ccncc2)n[nH]1)c1ccn(-c2ccccc2)n1,test_scaffolds
Cc1cccc(C(=O)N2c3ccccc3C(C(N)=O)CC2C)c1C,test_scaffolds
COC(=O)c1cccc(NC(=O)c2c(OC)ncnc2OC)c1,test_scaffolds
COc1ccc(NC(=O)NCC(O)c2ccccc2)cc1OC,test_scaffolds
Cc1ccc(C(C)(C)C(=O)NCc2cccc(NC(N)=O)c2)cc1,test_scaffolds
COc1ccc(OC)c(NC(=O)NCC(O)c2ccccc2)c1,test_scaffolds
CC(c1ccc(NC(=O)Cc2cccs2)cc1)N1CCOCC1,test_scaffolds
Cc1ccc(OCC(=O)N2CCCC(CNC(=O)C(C)C)C2)cc1,test_scaffolds
Cc1nccn1-c1ccnc(C(=O)N(C2CC2)C(C)c2ccccn2)c1,test_scaffolds
Cc1csc(-c2ccc(C(=O)NCC(C)N3CCOCC3)cc2)n1,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1cc3cc(F)ccc3s1)C2,test_scaffolds
COCCNC(=O)CN1CCN(C(=O)Nc2ccccn2)CC1,test_scaffolds
O=C(Cn1cnc2sccc2c1=O)N1CCCC(n2cccn2)C1,test_scaffolds
Cc1cc(C(=O)N2CCCC(n3cccn3)C2)c2[nH]ncc2c1,test_scaffolds
O=C(NC1CCC(C(=O)N2CCCCCC2)CC1)C1CCCC1,test_scaffolds
O=C(Nc1ccn(CCc2ccncc2)n1)c1cc(F)cc(F)c1,test_scaffolds
Cc1ccccc1C(=O)Nc1ccn(CCc2ccncc2)n1,test_scaffolds
O=C(CC1CCCCC1)N1CCN(C(=O)Nc2ccncc2)CC1,test_scaffolds
O=C(Nc1ccccn1)C1CCN(S(=O)(=O)N2CCCC2)CC1,test_scaffolds
CC1CC1C(=O)NCc1ccccc1NS(=O)(=O)c1ccccc1,test_scaffolds
CC1(C)COCCN1C(=O)c1cccc2ccccc12,test_scaffolds
CCC(C)n1ncc2c(C(=O)Nc3c[nH]ccc3=O)cc(C)nc21,test_scaffolds
NC(=O)COc1cccc(C(=O)N2CCCC(n3cccn3)C2)c1,test_scaffolds
O=C(NCc1noc(-c2ccco2)n1)c1ccc(N2CCCC2)nn1,test_scaffolds
COC(=O)NC1(C(=O)N(C)Cc2ncc(C)c(OC)c2C)CCCC1,test_scaffolds
O=C(CCOCC(F)(F)F)N1CCCC(n2cccn2)C1,test_scaffolds
CN(CC(=O)N1CCCC(n2cccn2)C1)S(C)(=O)=O,test_scaffolds
O=C(Cc1noc2ccccc12)N1CCCC(n2cccn2)C1,test_scaffolds
O=C(Nc1ccc(Cl)cn1)c1cccc(N2CCNC2=O)c1,test_scaffolds
O=C(Nc1ccccc1F)NC1CCN(c2ccccc2)C1,test_scaffolds
CS(=O)(=O)NCCC(=O)N1CCCC(n2cccn2)C1,test_scaffolds
Cn1cccc1C(=O)N1CCCC(n2cccn2)C1,test_scaffolds
CCOCc1cc(C(=O)N2CCCC(n3cccn3)C2)ccc1OC,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)N1CCCC(n2cccn2)C1,test_scaffolds
O=C(c1csc(-c2cccs2)n1)N1CCCC(n2cccn2)C1,test_scaffolds
CC1CC1C(=O)N1CCCC(c2nc(-c3cccc(F)c3)no2)C1,test_scaffolds
COC(=O)c1ccc(NC(=O)CCc2ccncc2)cc1C,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(OCC)c(OC)c2)s1,test_scaffolds
CC(=O)NC(C)(C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
O=C(Cc1n[nH]c2ccccc12)N1CCCC(n2cccn2)C1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(OC(C)C)c(OC)c2)s1,test_scaffolds
N#CCCN(Cc1ccco1)C(=O)C1Cc2cc(Cl)ccc2O1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(OC)c2OC)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(N(C)C)cc2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(C)cc2C)s1,test_scaffolds
O=C(Cc1ccccc1F)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
COc1ccc(CCC2CCCCN2C(=O)C2CC2)cc1OC,test_scaffolds
CC(NC(=O)C1(c2cccc(F)c2)CCC1)C(=O)NC1CCCC1,test_scaffolds
CSc1ccc(-c2csc(NC(=O)C(C)(C)NC(C)=O)n2)cc1,test_scaffolds
Brc1cnc(N2CCN(Cc3cccs3)CC2)nc1,test_scaffolds
Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)N2CCCC2)cn1,test_scaffolds
N#Cc1ccc(N2CCN(C(=O)C3CC=CCC3)CC2)c(F)c1,test_scaffolds
Cc1ccsc1CN(C(=O)c1ccc2nnc(C)n2c1)C(C)C,test_scaffolds
CCOc1cccc(C(=O)Nc2ccc(NCc3ccccn3)cc2)c1,test_scaffolds
CC(NCc1cnc(-c2ccccc2)nc1)C(C)n1cccn1,test_scaffolds
O=C(Nc1nncs1)c1nc(C2CC2)n(-c2ccccc2Cl)n1,test_scaffolds
CS(=O)(=O)NCCN1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
Nc1nn(C(=O)CC2CCCO2)cc1-c1cccc(Cl)c1,test_scaffolds
CSc1cc(C(=O)Nc2cc(-c3c(F)cccc3F)[nH]n2)ccn1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CCNC(=O)Nc1ccncc1,test_scaffolds
O=C(Nc1ccncc1)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1,test_scaffolds
Cc1ccc2oc(C(=O)Nc3ccn(Cc4cccnc4)n3)cc2n1,test_scaffolds
O=c1onc(-c2ncccn2)n1Cc1cc(=O)n2ccccc2n1,test_scaffolds
O=C(NCc1ccccn1)NC1(c2ccccc2)CCC1,test_scaffolds
CC(CC(=O)NC(C)c1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1F,test_scaffolds
CCC1CN(C(=O)C(Cc2ccc3c(c2)OCO3)NC(C)=O)CCO1,test_scaffolds
O=C(c1ccccn1)N1CCN(C(=O)C2CCC2)CC1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)NCC(O)c1ccccc1,test_scaffolds
CCSc1ccc(NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cn1,test_scaffolds
CN(Cc1nccn1CC(F)(F)F)C(=O)c1ccc2ccccc2c1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2ccc(-n3ccnc3)cc2)CC1,test_scaffolds
COc1cc(NC(=O)NCC(O)c2ccccc2)cc(OC)c1,test_scaffolds
Cc1cnn(CC2CN(Cc3nc(-c4ccoc4)no3)CCO2)c1,test_scaffolds
Cc1cc(N2CCn3c(C)nnc3C2)n2nc(C(F)(F)F)nc2n1,test_scaffolds
Cc1cnn(CC2CN(CC(=O)NCc3ccccn3)CCO2)c1,test_scaffolds
c1ccc(-n2ccc(CN3CCOC(Cn4cccn4)C3)n2)cc1,test_scaffolds
CC(NC(=O)C1CCC(NC(=O)C2CCCC2)CC1)c1ccncc1,test_scaffolds
CCOC(=O)CN(C(=O)c1noc2c1CCCC2)c1ccc(F)cc1,test_scaffolds
CCn1ccnc1SCc1nnnn1-c1cc(C)ccc1F,test_scaffolds
Cn1cnc(-c2ccc(F)cc2)c1NC(=O)COCc1ccccc1,test_scaffolds
CN(CC(=O)NCc1ccc(Oc2ccccc2)nc1)c1cnccn1,test_scaffolds
CN(CC(=O)Nc1nc(-c2cccnc2)cs1)C(=O)OC(C)(C)C,test_scaffolds
CCS(=O)(=O)N1CCN(C(=O)Cc2cn3ccccc3n2)CC1,test_scaffolds
Cc1cnn(C2CCCc3ccccc32)c1NC(=O)C1COCCO1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)c3cc(C)nc4onc(C)c34)C2)c1,test_scaffolds
Cc1nc(-c2ccsc2)ccc1C(=O)NCCC1CCCO1,test_scaffolds
O=C(Cc1cn2ccccc2n1)N1CCN(CC(F)F)CC1,test_scaffolds
CCN(Cc1cccs1)C(=O)c1cccc(C)n1,test_scaffolds
CCN(CCC(=O)OC)C(=O)c1cc2cc(OC)ccc2nc1C,test_scaffolds
CC1CN(CCCc2nnnn2-c2ccccc2)CC(C)O1,test_scaffolds
CN(CCc1ccccc1)C(=O)c1nc(C2CC2)n(-c2ccccc2)n1,test_scaffolds
CC(=O)N1CCN(Cc2nc(C3CCCCC3)cs2)CC1,test_scaffolds
Cc1ccccc1-c1noc(=O)n1CCOC(C)C,test_scaffolds
COc1ncccc1CNC(=O)Nc1cccc(-c2n[nH]c(C)n2)c1,test_scaffolds
CC(=O)NC(C)(C)C(=O)Nc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
CCC1CN(C(=O)C2Cc3ccccc3CN2C(C)=O)CCO1,test_scaffolds
O=C(NCCc1ccccn1)C1(c2ccccc2Cl)CCOCC1,test_scaffolds
Cc1nc(CNC(=O)C(OC2CCCC2)c2ccccc2)cs1,test_scaffolds
Cc1cc(C)n(CC2CN(C(C)C(=O)NCc3ccco3)CCO2)n1,test_scaffolds
C#CCN(Cc1cn2cccc(C(=O)OC)c2n1)Cc1ccco1,test_scaffolds
O=C(CCN1CCOC1=O)N1Cc2ccccc2-c2ccccc2C1,test_scaffolds
Cc1ncsc1C(=O)N(CCc1ccccc1)Cc1ccncc1,test_scaffolds
COc1ccc(C(=O)N2c3ccccc3C(C(N)=O)CC2C)cc1,test_scaffolds
CNC(=O)c1cccc(-c2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)c1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)Cc3ccc4c(c3)CCO4)C2)c1,test_scaffolds
CCN(CC)C(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC,test_scaffolds
Cc1ccc(-c2nc(CCNC(=O)C(C)n3ccnc3)co2)cc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)Nc1cc(-c2c(F)cccc2F)[nH]n1,test_scaffolds
COC(=O)c1ccc(C)c(S(=O)(=O)N=c2[nH]c(C)cs2)c1,test_scaffolds
COc1ccc(C2CC2NC(=O)NCC(C)(C)N2CCOCC2)cc1,test_scaffolds
O=C(Nc1cc(-c2c(F)cccc2F)[nH]n1)C1CCCO1,test_scaffolds
N#Cc1cnn2cc(CNCCOc3cccc(F)c3)cnc12,test_scaffolds
Cc1cc(C(=O)Nc2[nH]nc(C(F)(F)F)c2C)no1,test_scaffolds
COc1ccc(C(C)N2CCN(C(C)=O)CC2)cc1Cl,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)cn1,test_scaffolds
O=C(c1cc2ccccc2oc1=O)N1CCC(Nc2cccnc2)CC1,test_scaffolds
O=C(c1cccc2ccccc12)N1CCC(c2n[nH]c(C3CC3)n2)CC1,test_scaffolds
CN(CCN1CCOCC1)C(=O)Cc1ccc(OC(F)(F)F)cc1,test_scaffolds
C=CCn1nnnc1SCC1=NS(=O)(=O)c2ccccc2N1,test_scaffolds
NC(=O)C(NS(=O)(=O)N1CCc2ccccc2C1)c1ccccc1,test_scaffolds
Cc1cccc(C)c1OCCNc1ncc(S(N)(=O)=O)s1,test_scaffolds
CC(C)CCN(C(=O)c1cc2c([nH]c1=O)CCCC2=O)C1CC1,test_scaffolds
CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc[nH]c1=O,test_scaffolds
CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)CCc1ccncc1,test_scaffolds
COc1ccccc1C(C)N1CCN(S(=O)(=O)N(C)C)CC1,test_scaffolds
COc1cc(NC(=O)Cn2ccnc2-c2ccccn2)cc(OC)c1,test_scaffolds
CCn1c(C2CCCN2C(=O)CCOCC(C)C)nc2ccccc21,test_scaffolds
Cc1ncc2c(n1)CN(C(C)c1nnc(C)o1)CC2,test_scaffolds
C=CCNC(=O)CN1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
CC(Sc1nncs1)C(=O)N1CCCCCC1,test_scaffolds
O=C(COc1ccc(F)cc1F)c1cccc(N2CCCC2=O)c1,test_scaffolds
CC(C)CNc1nnc(SC2CCOC2=O)s1,test_scaffolds
CC(=O)N1CCN(CCNc2cc(C)nc(-c3ccncc3)n2)CC1,test_scaffolds
CCC1CCC(N(C)C(=O)Nc2ccc(F)c(NC(C)=O)c2)CC1,test_scaffolds
Cc1ccc(CN(C)C(=O)CN2CCOC(Cn3cccn3)C2)o1,test_scaffolds
Cc1nnc2n1CCN(C(=O)C(Oc1ccccc1)c1ccccc1)C2,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1cc3c(F)cccc3s1)C2,test_scaffolds
Cc1cnn(CC2CN(c3ncnc4ccsc34)CCO2)c1,test_scaffolds
O=C(CCc1nc(-c2cccs2)no1)OCC(=O)N1CCCC1,test_scaffolds
Cc1cccc(OCCCCC(=O)N2CCn3c(C)nnc3C2)c1,test_scaffolds
Cn1cnnc1C1CCN(C(=O)CCCOc2cccc(F)c2)CC1,test_scaffolds
Cc1nnc2n1CCN(C(=O)CC1CCC(C)(C)c3ccccc31)C2,test_scaffolds
c1cnn(CC2CN(Cc3nc(-c4ccoc4)no3)CCO2)c1,test_scaffolds
O=C(CN1CCOC(Cn2cccn2)C1)N1CCOC2CCCCC21,test_scaffolds
COc1cc(Br)c(CNC(=O)C2CC2C)cc1OC,test_scaffolds
CC1COCCN1C(=O)c1cc(C2CC2)nc2ccccc12,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)o1,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1cc3ccccc3s1)C2,test_scaffolds
CCC(C)C(=O)N1CCCC1c1nc2ccccc2n1CC,test_scaffolds
CCOC1CCCN(C(=O)c2nnn(-c3ccccc3)c2C2CC2)C1,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1ccc(NC3CC3)nc1)C2,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1ccc3c(c1)[nH]c(=O)n3C)C2,test_scaffolds
Cc1nnc2n1CCN(C(=O)C1CCc3ccccc31)C2,test_scaffolds
COc1ccc(Cc2noc(-c3ccc(-n4cnnn4)cc3)n2)cc1,test_scaffolds
CCOC1CCCN(C(=O)c2[nH]nc(C(C)C)c2Br)C1,test_scaffolds
CCN(CC)C(=O)c1cccnc1SC(C)C(=O)N1CCCC1,test_scaffolds
COc1ccc(N(C)C(=O)CC23CC4CC(CC(O)(C4)C2)C3)cn1,test_scaffolds
CCN(C(=O)Cn1nnc(-c2ccsc2)n1)c1ccccc1,test_scaffolds
CN(Cc1cccs1)C(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
c1cnc(NCc2cccc(Cn3cncn3)c2)nc1,test_scaffolds
COc1ccc(CCC2CCN(C(=O)C(C)(C)NC(C)=O)CC2)cc1,test_scaffolds
O=C(NCc1cccc2c1OCCO2)Nc1ccncc1,test_scaffolds
C=C(C)CN(CC)C(=O)c1sccc1NC(=O)c1ccncc1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)OCC(=O)N1CCOCC1,test_scaffolds
COc1ccc(NC(=O)c2ccc(C)nc2)cc1-n1nnnc1C,test_scaffolds
O=C(Nc1ccnn1C1CCCC1)c1cc(C2CC2)[nH]n1,test_scaffolds
Cc1cccnc1NC(=O)c1ccc(OCc2ccccc2)nc1,test_scaffolds
CCc1ccc(-c2cc(NC(=O)c3cnn4cccnc34)on2)cc1,test_scaffolds
CC(=O)N1CCc2ccccc2C1CC(=O)OCC(=O)N1CCCC1,test_scaffolds
CCC(C(=O)NC(C)COc1ccccc1F)c1c(C)noc1C,test_scaffolds
CC(C(=O)NCc1ccnc(Oc2ccc(F)cc2)c1)n1cncn1,test_scaffolds
COc1ccc(C(CO)NC(=O)Nc2cccc3cccnc23)cc1,test_scaffolds
O=C(CC1CCCO1)NCc1ccc(Oc2ccccc2)nc1,test_scaffolds
OCCSc1nnc(N2CCCC2)n1CC1CCCO1,test_scaffolds
CC(NC(=O)NC1CC1)C(=O)N1CCCCC1C,test_scaffolds
Cc1c(C(=O)N2CCn3c(C)nnc3C2)nnn1-c1ccccc1,test_scaffolds
CCc1nnc2n1CCN(C(=O)CCc1nc3ccccc3[nH]1)C2,test_scaffolds
CCCNC(=O)C1(NC(=O)c2ccn(C)c(=O)c2)CCCCC1,test_scaffolds
CC(C)C(=O)Nc1nc(CC(=O)NCC2CCCCC2)cs1,test_scaffolds
O=C(CC(F)(F)F)N(CCc1ccccc1)Cc1ccncc1,test_scaffolds
CC(C)C(=O)N(CCc1ccccc1)Cc1ccncc1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)c3ccc(OCC(N)=O)cc3)C2)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)Nc2cn[nH]c2)c(C)c1,test_scaffolds
Cc1nn(C)c(NC(=O)CNC(=O)OCc2ccccc2)c1C,test_scaffolds
Oc1cccc(CNCc2cccnc2-n2cncn2)c1,test_scaffolds
CC(C(=O)NCc1csc(C(C)(C)C)n1)n1cncn1,test_scaffolds
Cc1nc(C)n(CC2CCCN2c2ncnc3sc(C)c(C)c23)n1,test_scaffolds
CN(C(=O)CNC(=O)C1CC1)C1CCN(c2ccc(Cl)cc2)CC1,test_scaffolds
CC(=O)NCC(=O)NCC(=O)NCC1(c2cccc(C)c2)CCCC1,test_scaffolds
Cc1nc(-c2ccsc2)ccc1C(=O)Nc1ccncc1,test_scaffolds
CCOc1ccccc1C(=O)Nc1ccn(CCc2ccncc2)n1,test_scaffolds
Cc1cc(C)n(C2CN(c3ccc4nnc(-c5ccccc5)n4n3)C2)n1,test_scaffolds
Cc1nc(C)n(CC2CCCN2c2cnc3ccccc3n2)n1,test_scaffolds
Cc1nnc2n1CCN(C(=O)Cc1cnn(-c3ccccc3)n1)C2,test_scaffolds
CC(=O)NCCCC(=O)N1CCCC(n2cccn2)C1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)c3cnc4sccn4c3=O)C2)c1,test_scaffolds
NC(=O)C1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2F)C1,test_scaffolds
CN(Cc1cccc(O)c1)C(=O)Cc1cccc(Br)c1,test_scaffolds
CN(CCOc1cccc(F)c1)c1ncc(S(N)(=O)=O)s1,test_scaffolds
Cc1ccc(CC(=O)N2CCN(C(=O)COCC3CC3)CC2)cc1,test_scaffolds
COCC(C)NC(=O)N1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
COc1ccccc1OCCN(C)c1ncc(S(N)(=O)=O)s1,test_scaffolds
Cc1cnn(C(C)C(C)Nc2nccc(C(F)(F)F)n2)c1,test_scaffolds
Cc1ccc(CC(=O)NCCNC(=O)c2n[nH]c3ccccc23)s1,test_scaffolds
Cc1cnn(CC2CN(c3cc(C)nc(N)n3)CCO2)c1,test_scaffolds
Cc1cnn(CC2CN(c3nnc(C)c(C)c3C#N)CCO2)c1,test_scaffolds
CC(NC(=O)c1ccoc1)C(=O)NCCC(=O)N1CCCC1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)c3cnc(C)s3)C2)n1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)c3ccc(C)c(F)c3)C2)n1,test_scaffolds
CC(C)N(CC(=O)Nc1ccc(F)cc1)C(=O)CCc1cnn(C)c1,test_scaffolds
COc1ccc2c(c1)CCCN(C(=O)Nc1cccc(C#N)c1)C2,test_scaffolds
Cc1cc(C)n(C2CN(C(C(=O)NC3CC3)c3ccc(F)cc3)C2)n1,test_scaffolds
CN(CCc1cccc2ccccc12)Cc1nc(N)nc(N(C)C)n1,test_scaffolds
COc1ccc(CC(C)N(C)C(=O)Cn2cccnc2=O)cc1,test_scaffolds
CN(Cc1nnc2ccccn12)C(=O)c1cc(-c2ccccc2)on1,test_scaffolds
Cc1oc2nc[nH]c(=O)c2c1C(=O)N(C)Cc1cccc2ccccc12,test_scaffolds
Cc1noc2ncc(C(=O)N3CCCCC3Cc3ccccc3)cc12,test_scaffolds
COc1c(C)cc(CN(C)C(=O)Cc2c(C)nn(C)c2C)cc1C,test_scaffolds
Cc1cnn(C2CCCN(C(=O)CCNS(C)(=O)=O)C2)c1,test_scaffolds
CCNC(=O)C1CCN(c2ccc3cccc(O)c3n2)CC1,test_scaffolds
CCN(CC)c1ccc(C(=O)n2nc(C(F)(F)F)nc2N)cn1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)N2CCCCC2Cc2ccccc2)o1,test_scaffolds
CC1Oc2c(cccc2C(=O)Nc2c[nH]ccc2=O)NC1=O,test_scaffolds
O=C(Nc1ccn(CCc2ccncc2)n1)c1cccc(F)c1,test_scaffolds
CCOc1ccc(C(=O)Nc2ccn(CCc3ccncc3)n2)cc1,test_scaffolds
Cc1ccc(-c2cnc(CCC(=O)NCc3cc[nH]c(=O)c3)o2)cc1,test_scaffolds
Cc1nc(C)n(CC2CCCN2c2ncnc3c2CCC3)n1,test_scaffolds
COc1ccccc1OCCNC(=O)Nc1ccccc1C#N,test_scaffolds
O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)Nc1ccc[nH]c1=O,test_scaffolds
CCc1cc(Oc2ccc(C(=O)N3CCCC3)cc2)n2ncnc2n1,test_scaffolds
Cc1ccc(C2CC2C(=O)Nc2cccc(C(N)=O)c2C)s1,test_scaffolds
O=C(NC(Cc1ccccc1)C(=O)NC1CC1)c1c[nH]c2ncccc12,test_scaffolds
c1nc(N2CCCC2Cn2cncn2)c2ccsc2n1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)C3CCC(n4cccc4)CC3)C2)c1,test_scaffolds
CC1CC(N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)C(=O)O1,test_scaffolds
Cn1c(CN2CCc3cncnc3C2)nnc1C1CC1,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1cc(C)nn1CC)C2,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)NCC1CN2CCCC2CO1,test_scaffolds
Cc1ccc(C(=O)N(CC(=O)Nc2ccc(F)cc2)C(C)C)c(=O)[nH]1,test_scaffolds
CS(=O)(=O)NCCC(=O)NC1(c2ccc(F)cc2)CCCC1,test_scaffolds
COC(=O)Cc1nnn(Cc2nc(-c3ccsc3)oc2C)n1,test_scaffolds
Cc1n[nH]cc1NC(=O)Nc1cc(C#N)cn1C(C)(C)C,test_scaffolds
Cc1ccc(C2CC2C(=O)Nc2cc(S(C)(=O)=O)ccc2C)s1,test_scaffolds
NC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(F)c1,test_scaffolds
CC(C)c1nc(CCNC(=O)c2cc(=O)c3ccccc3[nH]2)cs1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)c3ccc(C(N)=O)s3)C2)c1,test_scaffolds
Cn1cnnc1C1CCN(C(=O)CCCOc2ccccc2F)CC1,test_scaffolds
Cc1nnc2n1CCN(C(=O)CCOc1ccc(F)cc1)C2,test_scaffolds
CN(CCNC(=O)c1csc(-c2nc[nH]n2)n1)c1ccccc1,test_scaffolds
COC(=O)N1CCCC(C(=O)Nc2ccc(N3CCCCC3)nc2)C1,test_scaffolds
COc1cccc2c(C)c(C(=O)NCCC(=O)N3CCCCC3)oc12,test_scaffolds
Cc1nccc(C(=O)Nc2[nH]ncc2-c2cccc(Cl)c2)n1,test_scaffolds
CC(=O)NCC1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,test_scaffolds
Cc1ccccc1C1(CNC(=O)c2cccc(S(C)(=O)=O)c2)CC1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)CCNc2ncccn2)nc1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(-c3nc(C4CC4)n[nH]3)c2)cn1,test_scaffolds
Nc1nnc(SCc2csc(-c3ccccc3F)n2)n1C1CC1,test_scaffolds
CCCC(=O)NCC1CCCN(C(=O)COc2cccc(C)c2)C1,test_scaffolds
C=CCNC(=O)C(C)Sc1nncn1-c1ccc(OC)nc1,test_scaffolds
O=C(Nc1cc(-c2c(F)cccc2F)[nH]n1)c1ccncc1,test_scaffolds
Cc1occc1C(=O)Nc1ncn(CC(=O)NCc2ccccc2)n1,test_scaffolds
Cc1cc(C)n(Cc2nc(-c3ccc4c(c3)COC4)cs2)c(=O)n1,test_scaffolds
O=C(CCc1ccco1)Nc1cc(-c2ccncc2)n[nH]1,test_scaffolds
N#Cc1cnc(NCc2ccc(-n3cccn3)nc2)c(Cl)c1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)C(C)(C)c2ccccc2F)c1,test_scaffolds
Cc1cnn(CC(=O)NCC2CCN(c3cc(Cl)ccc3C)C2)c1,test_scaffolds
O=C(Cn1ccccc1=O)Nc1ccnc(Sc2ccccn2)c1,test_scaffolds
Nc1nccnc1C(=O)Nc1ccn(Cc2ccncc2)n1,test_scaffolds
O=C(Cn1ccccc1=O)N(CCc1ccccc1)Cc1ccncc1,test_scaffolds
N#Cc1ccc(Oc2cccc(C(=O)N3CCCC(C(N)=O)C3)c2)cc1,test_scaffolds
CNC(=O)Cn1cc(NC(=O)c2ccc(-c3ccco3)nc2C)cn1,test_scaffolds
Cc1occc1C(=O)Nc1cc(F)ccc1Sc1nccn1C,test_scaffolds
Cc1nc(CNC(=O)Cc2nc(-c3ccsc3)oc2C)cs1,test_scaffolds
COc1ccc(CNC(=O)N(CCO)Cc2ccccc2)cc1,test_scaffolds
CC1CN(Cc2cnn(C)c2)CCN1c1ccc2nncn2n1,test_scaffolds
CC1CN(Cc2nnnn2C2CC2)CCN1c1ccc2nncn2n1,test_scaffolds
CC1CN(Cc2nc(C3CC3)no2)CCN1c1ccc2nncn2n1,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1cc3c(s1)CCC(C)C3)C2,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1cc(C3CC3)nc3ccccc13)C2,test_scaffolds
O=C(NCC1CCC1)C(Cc1ccccc1)N1CCCOC1=O,test_scaffolds
CCC(CC)N(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C1CC1,test_scaffolds
NC(=O)CN(Cc1ccccc1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
Cc1ccc(NC(=O)c2ccc[nH]c2=O)cc1-n1nnnc1C,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1cc3c(s1)CCC(C)C3)C2,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1cc(C3CC3)nc3ccccc13)C2,test_scaffolds
c1ccc2nc(NC3CCc4ncnn4C3)cnc2c1,test_scaffolds
CCC(C)n1nccc1NC(=O)NCc1ccncc1,test_scaffolds
Cc1cc(CN2CCN(c3ccc4nncn4n3)C(C)C2)on1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)c3ccc(S(C)(=O)=O)cc3)C2)c1,test_scaffolds
Cc1nnc2n1CCN(CC(=O)N(C)C1CCCc3ccccc31)C2,test_scaffolds
Cc1cc(C(=O)N2CCCC(n3cc(C)cn3)C2)c2[nH]ncc2c1,test_scaffolds
Cc1nnc2n1CCN(C(C)c1nnc(-c3cccs3)o1)C2,test_scaffolds
Cc1nc2ccccc2nc1CN1CCn2c(C)nnc2C1,test_scaffolds
Cc1ccc(CN(C(=O)NCCC(=O)N2CCCC2)C(C)C)o1,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc(-n3ccnc3)c(Cl)c2)cn1,test_scaffolds
COCCOc1ccc(CNC(=O)c2cccc3c2ccn3C)cn1,test_scaffolds
O=C(Cc1c[nH]c2cc(F)ccc12)N(Cc1ccccn1)C1CC1,test_scaffolds
Cc1cc(C(=O)NC(C)c2ccc(C)o2)c2c(=O)[nH]n(C)c2n1,test_scaffolds
CC(=O)N(C)CC(=O)N(CCc1ccccc1)Cc1ccncc1,test_scaffolds
CC(NC(=O)C(C)(C)c1ccccc1F)c1ccc(NC(N)=O)cc1,test_scaffolds
COc1cccc(CN(C(=O)NC2CC2)C2CCC(O)CC2)c1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)c3cn(-c4ccccc4)nn3)C2)c1,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1cnc3[nH]nc(C)c3c1)C2,test_scaffolds
CCc1nnc2n1CCN(CC(=O)NC1CCCc3ccccc31)C2,test_scaffolds
Cc1nnc2n1CCN(C(=O)CCn1c(=O)n(C)c3ccccc31)C2,test_scaffolds
Cc1nnc2n1CCN(CC(=O)NC(C)c1cccc3ccccc13)C2,test_scaffolds
O=C(Nc1ccc(Cl)cn1)c1cc2ccccc2[nH]c1=O,test_scaffolds
Cc1cc(C)cc(-n2nc(C)cc2NC(=O)CNC(=O)C2CC2)c1,test_scaffolds
CCn1cc(NC(=O)c2c[nH]c3cc(Cl)ccc23)ccc1=O,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)nn1-c1ccccc1,test_scaffolds
Cc1nc(SCc2nc3c(oc4ccccc43)c(=O)[nH]2)oc1C,test_scaffolds
O=C1COc2c(cccc2C(=O)NCC#Cc2ccccc2)N1,test_scaffolds
CCCC1CCc2nc(NC(=O)CCn3cncn3)sc2C1,test_scaffolds
CNc1snc(C)c1C(=O)NCCC(=O)N(C)Cc1ccccc1,test_scaffolds
CC(C)Cc1ccc(C(NC(=O)Cn2cncn2)C2CC2)cc1,test_scaffolds
CCC(C#N)NC(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
Cc1ccc(C)c(CC(=O)NC(C)c2ccc3[nH]c(=O)[nH]c3c2)c1,test_scaffolds
COc1ccc(C2(C(=O)N(C)CCC#N)CCCC2)cc1,test_scaffolds
O=C(Cc1noc2ccccc12)NCC1CC2CCC1C2,test_scaffolds
C=C(C)CN(CC)C(=O)c1cc(C)nc2c1c(=O)[nH]n2C,test_scaffolds
O=C(NCc1ccco1)c1cccc(CN2CCc3cncnc3C2)c1,test_scaffolds
COCCN(CC(F)(F)F)C(=O)Cc1cccc2cccnc12,test_scaffolds
Cn1cnnc1Sc1ccc(NC(=O)C(C)(C)C)cc1Cl,test_scaffolds
CCC1CN(S(=O)(=O)N2CCOCC2)CCO1,test_scaffolds
C=CCn1nnnc1SCc1nc(-c2ccc3c(c2)OCO3)no1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)Cc3noc4ccccc34)C2)n1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)c3cc(Cl)c[nH]3)C2)n1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)CCNc3ncccn3)C2)c1,test_scaffolds
Cc1nc(C2CCN(C(=O)NCCCc3cccc(F)c3)CC2)no1,test_scaffolds
O=C1CCN(C(=O)NC2CCN(c3ccccc3)C2=O)CCN1,test_scaffolds
CC(c1ccccn1)N(C)C(=O)NC1CCN(c2ccccc2)C1=O,test_scaffolds
CCOC(=O)c1cccc(OC(=O)c2ccncc2)c1,test_scaffolds
O=C(Oc1ccc(Br)cc1F)c1ccncc1,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)C1CCCCC1,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)C1CCCC1,test_scaffolds
Cn1cccc1C(=O)NCc1cccc(C(F)(F)F)c1,test_scaffolds
CCCCn1c(N)c(N(CC)C(=O)c2cccnc2)c(=O)[nH]c1=O,test_scaffolds
CCOc1ccc(CC(=O)N(C)Cc2ccc(OC)cc2)cc1,test_scaffolds
Cc1cnn(CC(C)Nc2nccc(C(F)(F)F)n2)c1,test_scaffolds
CCCc1cc(N2CCn3c(CC)nnc3C2)n2ncnc2n1,test_scaffolds
CC(C)n1nnnc1SCc1nc(-c2ccc3c(c2)OCO3)no1,test_scaffolds
O=C(NC1CC1c1ccccc1C(F)(F)F)C1CCC1,test_scaffolds
COc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)o3)CC2)c(O)c1,test_scaffolds
O=C(Nc1nc[nH]n1)c1nnn(-c2ccc(F)cc2)c1C1CC1,test_scaffolds
Cc1ccc(C(C)(C)C(=O)Nc2ccn(Cc3ccncc3)n2)cc1,test_scaffolds
O=S(=O)(Cc1ccccc1Cl)N1CCCC1c1ccccn1,test_scaffolds
COC(=O)C(c1ccc(F)cc1)N1CCN(c2cnccn2)CC1,test_scaffolds
O=C(CCc1ncc(-c2ccccc2)o1)NCc1cc[nH]c(=O)c1,test_scaffolds
COC(=O)c1cc(F)c(C)c(NCC(=O)NCc2ccco2)c1,test_scaffolds
Cc1cccc(C(=O)N2CCN(CC=Cc3ccccc3)CC2)n1,test_scaffolds
CCC(C(=O)N(C)CCN1CCOCC1)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)c3cccc(N(C)C)c3)CC2)o1,test_scaffolds
Cc1cccc(C(=O)Nc2ccn(CCc3ccncc3)n2)c1,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1cc3cc(F)ccc3s1)C2,test_scaffolds
Cc1cnn(C2CN(c3nc(C)nc4c3cnn4-c3ccccc3)C2)c1,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1cccn1CCc1ccccc1)C2,test_scaffolds
CCOc1ccc(C(=O)NC(C#N)c2cnn(-c3ccccc3)c2)cc1,test_scaffolds
Cc1nnc2n1CCN(C(=O)CCOc1ccccc1F)C2,test_scaffolds
Cc1ccc(-n2cc(C(=O)N3CCn4c(C)nnc4C3)nn2)cc1,test_scaffolds
Cc1ccc(CNS(=O)(=O)Cc2ccccc2F)cn1,test_scaffolds
O=C(c1ccccc1N1CCOCC1)N1CCC(n2cccc2)CC1,test_scaffolds
Cc1ccccc1C(=O)Cn1c(S(C)(=O)=O)nc2ccccc21,test_scaffolds
CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CC(Oc1cc(Cl)cc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
O=c1cc(NCc2cccc(Cn3cncn3)c2)nc2ccccn12,test_scaffolds
Cc1cnn(CCC(=O)Nc2cccc(-c3nc(C4CC4)n[nH]3)c2)c1,test_scaffolds
CCc1nnc2n1CCN(CCNS(=O)(=O)c1ccccc1)C2,test_scaffolds
Cc1cnn(C2CCCN(C(=O)CCOCC(F)(F)F)C2)c1,test_scaffolds
CC(C)(C)n1ccnc1SCC(=O)N(Cc1cccnc1)C1CC1,test_scaffolds
O=C(CCC(=O)N1CCCCc2ccccc21)N1CCOCC1,test_scaffolds
Cc1ccccc1C1CCN(C(=O)c2cnc3onc(C)c3c2)C1,test_scaffolds
O=C(CCNC(=O)C1CCCN(C(=O)C2CC2)C1)Nc1ccncc1,test_scaffolds
O=C(Cc1cn2ccsc2n1)Nc1ccccc1-n1cncn1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2noc3c2CCCC3)c(Cl)c1,test_scaffolds
CC(C(=O)N1CCC(Cc2ccc(F)cc2)CC1)n1ccnc1,test_scaffolds
CN(Cc1ccsc1)C(=O)Cn1c(-c2ncccn2)noc1=O,test_scaffolds
Cc1cccc(C(=O)Nc2ccc(-c3nc(C)cc(=O)[nH]3)cc2)n1,test_scaffolds
O=C(Nc1nc[nH]n1)c1nnn(-c2cccc(F)c2)c1C1CC1,test_scaffolds
COC(=O)C(NC(=O)C1CC1)c1cc(F)ccc1F,test_scaffolds
CN(C)c1ccc(NC(=O)c2nn(-c3ccccc3)c3c2CCC3)nc1,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1cc3c(s1)CCCC3)C2,test_scaffolds
Cc1cc(C(=O)NCC(c2cccc(Cl)c2)N2CCOCC2)on1,test_scaffolds
COc1cccc2c(C)c(C(=O)Nc3ccc(-n4cncn4)cc3)oc12,test_scaffolds
Cc1nnc2n1CCN(CC(=O)N1CCCC1c1ccsc1)C2,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1ccc(-c3cnco3)cc1)C2,test_scaffolds
COCCOc1ccccc1C(=O)N1CCCC(n2cc(C)cn2)C1,test_scaffolds
O=C(Nc1ncn(Cc2ccccc2)n1)c1cc2ccccc2[nH]1,test_scaffolds
Cc1noc(CCNC(=O)NCCc2ccccn2)n1,test_scaffolds
COCc1cccc(C(=O)Nc2ccn(CCc3ccncc3)n2)c1,test_scaffolds
COC(=O)c1occc1Cn1c(-c2cnccn2)noc1=O,test_scaffolds
Cc1noc(C)c1CN(C)C(C)c1nnc(-c2ccccc2)o1,test_scaffolds
O=C(Cn1cncn1)N1CCC(Cc2ccc(F)cc2)CC1,test_scaffolds
CN(Cc1nc2ccccc2[nH]1)C(=O)Cc1csc(C(C)(C)C)n1,test_scaffolds
O=C(Nc1cccc(-c2nc(C3CC3)n[nH]2)c1)c1cccnc1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2cccc(COC(C)(C)C)c2)c1,test_scaffolds
COc1ccc(Br)c(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
Cc1ccc(CC(=O)Nc2cccc(CSc3ccccn3)c2)cn1,test_scaffolds
COc1ccc(C(N)=O)cc1NC(=O)C1CC1c1ccc(C)s1,test_scaffolds
Cc1cc(C(=O)NCCCNC(=O)c2cccc(O)c2)c(C)s1,test_scaffolds
Cc1nnc2n1CCN(C(=O)CN1C(=O)CCOc3ccccc31)C2,test_scaffolds
O=C(CCN1CCOC(Cn2cccn2)C1)NC1CCCCC1,test_scaffolds
O=C(c1ccoc1)N1CCCC(NS(=O)(=O)c2ccccc2)C1,test_scaffolds
COC(=O)C(c1ccc(F)cc1)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
Cc1nc(C)c(CC(=O)N(Cc2ccco2)C2CCCC2)c(=O)[nH]1,test_scaffolds
N#CC(NC(=O)c1cc2ccccc2s1)C1CCOC1,test_scaffolds
Cc1nnc2n1CCN(Cc1ccc(F)c3cccnc13)C2,test_scaffolds
COc1ccnc(NC(C)C(C)n2cc(C)cn2)n1,test_scaffolds
CCc1ccc(C(=O)Nc2ccn(CCc3ccncc3)n2)cc1,test_scaffolds
O=C(Nc1ccccn1)c1ccc(Cn2cc(Br)cn2)o1,test_scaffolds
CCc1[nH]ncc1C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)C1,test_scaffolds
COc1cccc(C(=O)Nc2ccn(CCc3ccncc3)n2)c1,test_scaffolds
COC(=O)c1occc1CN1CCN(c2ccccc2C#N)CC1,test_scaffolds
CCC(C)C(=O)N1CCCC(C(=O)N(C)Cc2ccccc2C)C1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)o3)CC2)c(O)c1,test_scaffolds
O=C(NC1CCN(C(=O)c2ccncc2)CC1)C1CCc2ccccc21,test_scaffolds
NC(=O)CC1CCCCN1C(=O)c1cc(Cl)c2c(c1)OCO2,test_scaffolds
Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)NC2CC2)no1,test_scaffolds
Cc1c(C(=O)N2CCn3c(C)nnc3C2)sc2ccccc12,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1ccc(-n3cccc3)cc1C)C2,test_scaffolds
Cc1noc(CCCC(=O)NCC2(c3ccc(Cl)cc3)CCC2)n1,test_scaffolds
CC(=O)NCCNC(=O)C1(c2cccc(C)c2)CCCC1,test_scaffolds
FC(F)n1ccnc1CN(Cc1cccnc1)C1CC1,test_scaffolds
COC(=O)c1ccc2c(c1)CCN2C(=O)c1nc(C(C)C)cs1,test_scaffolds
Cc1ccc(Cl)c(OC(C)C(=O)N2CCCC(C(N)=O)C2)c1,test_scaffolds
CC(=O)NC(C)(C)C(=O)Nc1nc(-c2ccccc2C)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2nccnc2N)nc2ccccc12,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1ccc(OCc3ccncc3)cc1)C2,test_scaffolds
Cn1cnnc1C1CCN(C(=O)c2csc(C3CC3)n2)CC1,test_scaffolds
N#CCCN(Cc1ccco1)C(=O)CN1CCc2cncnc2C1,test_scaffolds
CCN(CC)c1ccc(NC(=O)c2c(C)nn(CC)c2C)cn1,test_scaffolds
CCc1nc(C2CCCN(C(=O)c3ccc(O)c(Cl)c3)C2)no1,test_scaffolds
O=c1cc(CN2CCc3cncnc3C2)nc2ccc(Cl)cn12,test_scaffolds
CCOc1ncccc1NC(=O)Cc1nc(-c2ccsc2)oc1C,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccc(-n3ccnc3)cc2)CC1,test_scaffolds
Cc1cc(C(=O)NCCS(N)(=O)=O)sc1-c1ccc(F)cc1,test_scaffolds
Cc1ccc(C2CC2C(=O)NCC(=O)NC2CC2)s1,test_scaffolds
FC(F)CN1CCN(Cc2ccc(-n3ccnc3)cc2)CC1,test_scaffolds
Cc1cnn(CC2CN(CCn3cncn3)CCO2)c1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)c3cc(C(N)=O)cs3)C2)n1,test_scaffolds
Cc1nnc2n1CCN(CC=Cc1ccccc1)C2,test_scaffolds
Cc1cccc(-n2cc(C(=O)N3CCn4c(C)nnc4C3)nn2)c1,test_scaffolds
O=C(Nc1ccn(CCc2ccncc2)n1)c1c(F)cccc1Cl,test_scaffolds
COc1cccc2c(C)c(C(=O)Nc3ccc4oc(=O)[nH]c4c3)oc12,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCC(=O)Nc2cccc3cccnc23)c1,test_scaffolds
Cc1nc(-c2ccco2)ccc1C(=O)N1CCCC(C(N)=O)C1,test_scaffolds
COCCn1ccc(NC(=O)c2nccc3ccccc23)n1,test_scaffolds
CC(O)CN(CC(=O)Nc1sccc1C#N)c1ccccc1,test_scaffolds
Cc1c(C(=O)N2CCCCC2C2OCCO2)oc2ccccc12,test_scaffolds
COCCn1ccc2cc(NC(=O)c3cccs3)ccc21,test_scaffolds
CCN(c1ccc(C(=O)NCCC(=O)N2CCCCC2)cn1)C(C)C,test_scaffolds
CC(Cc1ccsc1)NC(=O)NC(C)C(=O)N1CCCCC1C,test_scaffolds
CCCc1cc(C(=O)N(Cc2ccco2)CC(F)(F)F)[nH]n1,test_scaffolds
Cc1c(C(=O)N2CCn3c(C)nnc3C2)sc2ccsc12,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)N1CCCC(n2cccn2)C1,test_scaffolds
Cc1nnc2n1CCN(Cc1cc(F)cc3cccnc13)C2,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(ccn3CC(=O)N(C)C)c2)no1,test_scaffolds
Cc1cccc(C(C)(C)CNC(=O)C(C)Sc2nncn2C)c1,test_scaffolds
Cc1ccc(N2CCCN(C(=O)Cc3cccs3)CC2)nn1,test_scaffolds
Cc1c(C(=O)Nc2ccc(Cl)cc2C(=O)N2CCCC2)cnn1C,test_scaffolds
CC(C)OCc1noc(C2Cc3ccccc3S2)n1,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1ccc3[nH]c(=O)[nH]c3c1)C2,test_scaffolds
COc1cccc(C(C)N2CCN(CCC#N)CC2)c1,test_scaffolds
COc1ccccc1C(=O)Nc1ccn(CCc2ccncc2)n1,test_scaffolds
Cc1nc(Cn2c(-c3ccccn3)noc2=O)cs1,test_scaffolds
CC1CCCCC1NC(=O)Nc1cccc(C(=O)NCCC(N)=O)c1,test_scaffolds
Cn1c(CN2CCCCC2Cn2cncn2)nc2ccccc21,test_scaffolds
c1cc(CCN2CCN(c3nccs3)CC2)ccn1,test_scaffolds
c1ccc2oc(CN3CCc4cncnc4C3)nc2c1,test_scaffolds
Cc1nc(C)n(CC2CCCN2c2ncnc3[nH]ccc23)n1,test_scaffolds
Cn1cnnc1C1CCN(C(=O)CCCOc2ccc(F)cc2)CC1,test_scaffolds
COc1ccc(C(=O)N2CCCN(c3ccc(C)nn3)CC2)c(F)c1,test_scaffolds
O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCc1cc[nH]c(=O)c1,test_scaffolds
O=C(c1ccccc1Br)N1CCCC1c1ccccn1,test_scaffolds
Cc1ccccc1C1(CNC(=O)c2ccc(S(C)(=O)=O)cc2)CC1,test_scaffolds
Cn1ccc(C(=O)Nc2ccnc(Sc3ccccn3)c2)cc1=O,test_scaffolds
COCCCNC(=O)NC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)c2cccc3ncccc23)c1,test_scaffolds
CC(NC(=O)c1ccc[nH]1)c1ccc(OC(F)F)cc1,test_scaffolds
O=C(NCC(O)C1CCCCC1)c1cnc2ccccc2n1,test_scaffolds
CN(CC1CCCC1)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
COC(=O)C(CNC(=O)c1ccccc1C)Cc1ccc(O)cc1,test_scaffolds
CC(=O)Nc1cccc(C(C)NC(=O)C(C)(C)c2ccccc2F)c1,test_scaffolds
COc1cccc2c(C)c(C(=O)NCCNc3ncccn3)oc12,test_scaffolds
NC(=O)CN(CCC1CCCCC1)C(=O)c1cccnc1,test_scaffolds
C#CCNC(=O)CCNC(=O)C1(c2cccc(C)c2)CCCC1,test_scaffolds
CC(=O)NC(C)(C)C(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CC(CNc1cncc(-n2cccn2)n1)N(C)c1ccccc1,test_scaffolds
N#Cc1cccc(COc2ccc(NC(=O)c3cc[nH]n3)cc2F)c1,test_scaffolds
O=C(Cc1ccc(NC(=O)c2ccc[nH]2)cc1)Nc1ccccc1F,test_scaffolds
COC(=O)c1sc2ccccc2c1CNC(=O)Nc1nncs1,test_scaffolds
COC(=O)C(NC(=O)Cc1ccccc1OC)c1ccccc1,test_scaffolds
O=C(CCN1CCOC(c2ccccc2Cl)C1)N1CCOCC1,test_scaffolds
CCNC(=O)CN1CCN(C(=O)c2cc3nc(C)ccc3o2)CC1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCN2CCOC3CCCCC32)cc1,test_scaffolds
COC(=O)CCSc1nncn1-c1ccc(OC)nc1,test_scaffolds
Cc1cccn2cc(CC(=O)NC(C)c3ccc4[nH]c(=O)[nH]c4c3)nc12,test_scaffolds
Cc1ccc(C(=O)NCCC(O)(c2ccccc2)C(F)(F)F)o1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)NCc1cc[nH]c(=O)c1,test_scaffolds
NC(=O)NCC1CCCCN1C(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
O=C1NC(c2cccc3c2OCCCO3)Nc2ncccc21,test_scaffolds
Cc1cnn(CC(=O)NCCCc2ccc(Cl)cc2)c1,test_scaffolds
O=C(c1cnccn1)N1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
CCCc1cc(C(=O)N2CCn3c(CC)nnc3C2)[nH]n1,test_scaffolds
CCC1CCc2sc(C(=O)N3CCn4c(C)nnc4C3)cc2C1,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1cnc3c(cnn3C(C)C)c1)C2,test_scaffolds
Cc1nnnn1-c1cccc(NC(=O)NC(C)CN2CCCC2=O)c1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)c3cccc(C#N)c3)C2)n1,test_scaffolds
Cc1nnc2n1CCN(C(=O)CCOc1ccc(F)cc1Cl)C2,test_scaffolds
Cc1cnn(C2CN(CCCOc3ccc(S(C)(=O)=O)cc3)C2)c1,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1nnn(-c3ccccc3)c1C)C2,test_scaffolds
Cc1nnc2n1CCN(Cc1c(Cl)ccc3cccnc13)C2,test_scaffolds
O=C1NCCN1C1CCN(c2ccnc(-c3ccccc3)n2)CC1,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1cc3c(s1)CCCC3)C2,test_scaffolds
CCCc1cc(N2CCn3c(C)nnc3C2)n2ncnc2n1,test_scaffolds
CC(C)n1ccnc1SCc1ccn(C)c(=O)c1,test_scaffolds
COCCn1ccc(NC(=O)CN2CCc3sccc3C2)n1,test_scaffolds
O=C(Nc1ccccc1)Nc1cccc(CNC(=O)NC2CC2)c1,test_scaffolds
CCOc1ccnc(N2CCN(C(=O)CCc3cnn(C)c3)CC2)n1,test_scaffolds
CCCN(C)c1ccc(C(=O)Nc2nnc(C(F)F)s2)cc1,test_scaffolds
CCc1c(-c2ccncc2)n[nH]c1NC(=O)c1ccc(C)[nH]c1=O,test_scaffolds
Cn1ccc(C(=O)NCc2ccnc(OC3CCCCC3)c2)cc1=O,test_scaffolds
Cc1c(C(=O)Nc2nc3cc(F)c(F)cc3s2)cnn1C,test_scaffolds
Cc1ccc(F)c(C(=O)N2CCCn3ncnc32)c1,test_scaffolds
Cc1ccnc(NC(=O)CN(C)C(=O)c2ccc3c(c2)OCCO3)c1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCCc3ncccc32)cn1,test_scaffolds
CCOc1ccnc(N2CCN(C(=O)CCc3cccs3)CC2)n1,test_scaffolds
CCOc1ccnc(N2CCN(C(=O)c3ccsc3)CC2)n1,test_scaffolds
Cc1nc(C)n(CC2CCCN2c2ncnc3sccc23)n1,test_scaffolds
CCOc1ccnc(N2CCN(C(=O)c3cncnc3C)CC2)n1,test_scaffolds
CCOc1cc(C)nc(N2CCN(C(=O)c3ccsc3)CC2)n1,test_scaffolds
O=C(Nc1cccc(-c2ccsc2)c1)c1cn[nH]n1,test_scaffolds
O=C(Nc1cc(-c2c(F)cccc2F)[nH]n1)c1cccnc1,test_scaffolds
Cc1cccc2[nH]cc(CC(=O)Nc3nnc(-c4ccccn4)s3)c12,test_scaffolds
CN1C(=O)CCc2cc(NC(=O)CCn3ccc4ccccc43)ccc21,test_scaffolds
Cc1n[nH]c(NC(=O)Cc2nc(-c3ccsc3)oc2C)c1C,test_scaffolds
O=C(CCc1ccccc1Cl)N1CCCCC1C1OCCO1,test_scaffolds
CC(OCC1CCCO1)C(=O)NCC(C)(C)c1ccc(F)cc1,test_scaffolds
CCCC(C#N)NC(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
COCC(=O)N1c2ccccc2CCC1C(=O)Nc1ccccc1,test_scaffolds
Cc1cc(CN2CCN(c3ncccc3C(N)=O)CC2)no1,test_scaffolds
COc1cc2nc(C)sc2cc1NC(=O)CN1CCCCCC1=O,test_scaffolds
Cc1nc(SCc2nc(-c3ccc4c(c3)OCO4)no2)oc1C,test_scaffolds
O=C(CCn1cncn1)Nc1ccnn1Cc1ccc(Cl)cc1,test_scaffolds
CCc1nnc2n1CCN(CCc1nc3ccccc3c(=O)[nH]1)C2,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1ccc(-c3ccccc3)[nH]c1=O)C2,test_scaffolds
CC(=O)N1CCC(NC(=O)COc2ccc3c(c2)CCCC3=O)CC1,test_scaffolds
CC(=O)NCc1ccc(C(=O)N2CCCC(n3cc(C)cn3)C2)s1,test_scaffolds
Cc1c(C(C)NC(=O)c2csnn2)cnn1-c1ccccc1,test_scaffolds
Cc1n[nH]cc1CNC(=O)Cc1nc(-c2ccsc2)oc1C,test_scaffolds
CCOCc1cccc(NC(=O)c2cccc3c2OCCO3)c1,test_scaffolds
CC(C)(C)CC(=O)NCC(=O)Nc1scnc1-c1ccc(F)cc1,test_scaffolds
O=C(CCn1cncn1)NCc1ccc(-c2ccc3c(c2)CCO3)cc1,test_scaffolds
O=C(NCC(O)c1ccccc1)Nc1cc(F)ccc1F,test_scaffolds
Cc1cnn(CC(=O)NCc2ccnc(OC3CCCCC3)c2)c1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N(C)CCC1CCCCC1,test_scaffolds
Cc1cc(C)cc(C(=O)Nc2ccn(CCc3ccncc3)n2)c1,test_scaffolds
CCc1nnc2n1CCN(c1nc3ccccc3o1)C2,test_scaffolds
O=C(NCC(O)c1ccccc1)Nc1ccc(F)cc1Cl,test_scaffolds
Cc1cccn2cc(CC(=O)Nc3ccc(-n4ccnc4)nc3)nc12,test_scaffolds
Cc1ccc(NC(=O)NCC(O)c2ccccc2)cc1F,test_scaffolds
Cc1nc(C(=O)N(CC2CC2)c2cc(Cl)ccc2C#N)cs1,test_scaffolds
Cc1n[nH]cc1CNC(=O)C(C)(C)c1cccc(C(F)(F)F)c1,test_scaffolds
CCC(=O)N1CCCC(C(=O)Nc2cc(-n3cccc3)ccc2F)C1,test_scaffolds
CC(CC(=O)N1CCN(c2nccs2)CC1)c1ccccc1F,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(C(C)C(N)=O)CC1,test_scaffolds
Cc1c(NC(=O)c2cccc3c2ccn3C)cccc1N1CCCC1=O,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)CCSc1ccc(C#N)cc1,test_scaffolds
O=C(CCc1ccccc1)Nc1ncn(Cc2ccccn2)n1,test_scaffolds
O=C(Cn1cccc(C(F)(F)F)c1=O)Nc1n[nH]c2ccccc12,test_scaffolds
NC(=O)CC1CCCCN1C(=O)c1ccc2c(c1)CCC2,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)Cn2c(-c3cnccn3)noc2=O)c1C,test_scaffolds
COc1cc(CN(C)Cc2nc(N)nc(N(C)C)n2)ccc1SC,test_scaffolds
CCc1nnc2n1CCN(CC(=O)Nc1sccc1C#N)C2,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1cc(-c3csc(C)n3)c[nH]1)C2,test_scaffolds
CC(C)NC(=O)Cc1ccc(NC(=O)N(C)CC2CCCO2)cc1,test_scaffolds
Cn1ccnc1C(NC(=O)C1CCC(=O)NC1)c1ccc(F)cc1,test_scaffolds
Cc1noc(C2CCCN(C(=O)Nc3ccc(OC(C)C)cc3)C2)n1,test_scaffolds
COc1ccc(CNC(=O)N2CCNC(=O)C2C(C)C)cc1OC,test_scaffolds
Cc1cc(C)c(CNC(=O)N(Cc2ccccc2)C(C)C)c(=O)[nH]1,test_scaffolds
Cc1nc(CCNc2ccc(C#N)cc2F)cs1,test_scaffolds
Cc1cccc(C2(C(=O)N(C)CC(N)=O)CCCC2)c1,test_scaffolds
COc1ccc(NC(C)=O)cc1NCC(=O)NCc1ccco1,test_scaffolds
N#CCCC(C#N)CSc1nnc(N2CCOCC2)n1C1CC1,test_scaffolds
Cc1ccoc1C(=O)Nc1ncccc1OCc1ccncc1,test_scaffolds
O=C1CCC(C(=O)Nc2ccccc2Oc2ccccc2Cl)N1,test_scaffolds
O=C(c1cnc[nH]1)N(CCc1ccccc1)CCc1ccccc1,test_scaffolds
O=C(CCn1cncn1)N(CCc1ccccc1)c1ccccc1,test_scaffolds
Cc1ccc(C)c(NC(C)C(=O)Nc2sccc2C(N)=O)c1,test_scaffolds
Cc1ccc(CNC(=O)CNS(=O)(=O)c2cn(C)c(C)n2)s1,test_scaffolds
CCSc1ccccc1NC(=O)N1CCCC(c2nc(C)no2)C1,test_scaffolds
CCOc1cc(C)nc(N2CCN(C(=O)c3cncnc3C)CC2)n1,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1cccn1Cc1ccncc1)C2,test_scaffolds
Cc1noc(CCCC(=O)NCC2(c3ccc(F)cc3)CCC2)n1,test_scaffolds
Cc1cccc(NC(=O)CN(C)C(=O)Cc2ccc(C)s2)n1,test_scaffolds
COCc1c(C(=O)N2CCn3c(C)nnc3C2)sc2ccccc12,test_scaffolds
COCCOc1cccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)c1,test_scaffolds
CN(C(=O)C1CCC1)C(c1cccnc1)c1ccc(F)cc1F,test_scaffolds
O=C(Cc1ccc(NC(=O)C2CCOC2)cc1)Nc1ccccc1F,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)NCCOc1ccc(F)c(F)c1,test_scaffolds
Cc1cccc(C2(C(=O)NCC(C)(C)C(N)=O)CCCC2)c1,test_scaffolds
CC(C)(C)c1nc(CNC(=O)c2c(F)cccc2F)cs1,test_scaffolds
CCn1c(COc2ccccc2C(N)=O)nc2c(F)cccc21,test_scaffolds
O=C(NCC(O)c1ccc(F)c(F)c1)C1(c2ccccc2)CC1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCC2(c3ccccc3C)CC2)ccc1F,test_scaffolds
Cc1noc2ncc(C(=O)Nc3ccnn3CCc3ccccc3)cc12,test_scaffolds
CC(NC(=O)CNC(=O)c1cc2c(s1)CCCC2)c1cccnc1,test_scaffolds
CCn1cc(NC(=O)c2ccc(OCc3ccccc3)nc2)cn1,test_scaffolds
Cc1cc(C(=O)N(C)CC(N)=O)sc1-c1ccc(F)cc1,test_scaffolds
O=C(CCn1ccc2ccccc21)Nc1ccn(Cc2ccncc2)n1,test_scaffolds
COc1ccc(-c2noc(CN(C)C(C)c3ccco3)n2)c(OC)c1,test_scaffolds
O=C(CCn1cncn1)Nc1ccnn1Cc1ccccc1,test_scaffolds
Cc1ccc(C(=O)N(C)C(c2cccc(F)c2)c2ccccn2)cn1,test_scaffolds
CCc1nc(CC(=O)N(C)CC2OCCc3ccccc32)cs1,test_scaffolds
Cc1n[nH]cc1CNC(=O)C1(c2cccc(F)c2)CCC1,test_scaffolds
NC(=O)CN1CCCC(NC(=O)Cc2c[nH]c3cc(F)ccc23)C1,test_scaffolds
N#Cc1ccc(C(=O)NCC(=O)NCCC(=O)N2CCCCC2)cc1,test_scaffolds
O=C(c1ccc(=O)[nH]c1)N1CCN(C(=O)c2ccc(F)cc2F)CC1,test_scaffolds
Cc1cc(NC(=O)c2nnn(-c3ccccc3Cl)c2C)on1,test_scaffolds
CCc1nnsc1C(=O)Nc1cnn(-c2ccccc2Cl)c1,test_scaffolds
Cc1cc(NC(=O)CCn2cncn2)n(Cc2ccccc2)n1,test_scaffolds
Cc1cccc(CC(=O)NC2CCN(C(=O)c3ccncc3)CC2)c1,test_scaffolds
O=C(CNC(=O)CC1CCCC1)NCc1ccc(-c2ccn[nH]2)cc1,test_scaffolds
N#Cc1ccc(Oc2cccc(C(=O)NC3CCCCNC3=O)c2)cc1,test_scaffolds
O=C(COc1ccccc1F)NCCc1nc2c(s1)CCCC2,test_scaffolds
N#Cc1cnc(NCc2ccccc2Cn2cncn2)c(Cl)c1,test_scaffolds
O=C(Nc1ccnc(Sc2ccccn2)c1)c1cn[nH]n1,test_scaffolds
Cc1ccccc1-n1ncc(C(=O)NCC(=O)Nc2cn[nH]c2)c1C,test_scaffolds
Cc1ccc(NC(=O)Nc2cn[nH]c2)c(Cl)c1,test_scaffolds
CCN(C(=O)CCNC(=O)c1cccs1)c1ccccc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
Cc1ccccc1C1(CNC(=O)c2ccc(Cn3cncn3)cc2)CC1,test_scaffolds
Cc1cccc(CCNC(=O)Nc2cccc(S(C)(=O)=O)c2)c1,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1ccccc1C(=O)c1ccccc1)C2,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccccc1OC(F)F,test_scaffolds
O=C(Nc1cc[nH]n1)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1,test_scaffolds
O=C(Nc1ccn(CCc2ccncc2)n1)c1ccc(F)cc1F,test_scaffolds
Cc1c(Cl)cccc1NC(=O)N1CCC(C2OCCO2)CC1,test_scaffolds
Cc1cccc(C2(NC(=O)CCNS(C)(=O)=O)CCCC2)c1,test_scaffolds
O=C(Nc1ccc(F)cn1)c1cccc(-n2cnnn2)c1,test_scaffolds
CC(=O)NCCCNC(=O)Nc1scnc1-c1ccc(F)cc1,test_scaffolds
O=C(COCC(F)(F)F)N1CCCC(n2cccn2)C1,test_scaffolds
O=S(CCN1CC(n2cccn2)C1)c1ccccc1,test_scaffolds
Cc1nc2ncnn2c(C)c1CCC(=O)N1CC(C)OC(C)C1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1ccccc1OC(F)F,test_scaffolds
O=C(Nc1nncs1)c1cccc(C(F)(F)F)c1,test_scaffolds
CC1(C)C2CCC1(C)C(NC(=O)CCCNC(=O)c1ccccc1)C2,test_scaffolds
O=C(CCCNC(=O)c1cccs1)NCC1CCCO1,test_scaffolds
O=C(NCC1CCCCC1)c1ccc2c(c1)OCCCO2,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCC(C(N)=O)CC1,test_scaffolds
CCC(=O)N(CCc1ccccc1)Cc1ccncc1,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1cccc(OCC(F)(F)F)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)N1CCC(C2OCCO2)CC1,test_scaffolds
CC(C(=O)NCC1(c2ccc(F)cc2)CCC1)n1cncn1,test_scaffolds
Cc1nc(NC(=O)c2cc(CC(C)C)n[nH]2)sc1SCC#N,test_scaffolds
CSc1ccc(NC(=O)N2CCCC(c3nc(C)no3)C2)cc1,test_scaffolds
Cc1cccn2cc(CC(=O)N3CCCCCC3c3ccncc3)nc12,test_scaffolds
CCc1c(C(=O)NC(C(=O)OC)c2ccccc2)[nH]c(C)c1C(C)=O,test_scaffolds
Cc1ccc(-c2nc(CCNC(=O)c3c[nH]nn3)cs2)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)N2CCCC(c3nc(C)no3)C2)cc1,test_scaffolds
O=C(CCNC(=O)C1Cc2ccccc2O1)NCc1ccncc1,test_scaffolds
Cc1cc(SC(C)(C)C)ccc1NC(=O)c1c(C)c(C)n[nH]c1=O,test_scaffolds
CCNC(=O)C1CCCN(C(=O)c2ccc(-c3ccco3)nc2C)C1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)Nc2cc(C)ccc2C)c1,test_scaffolds
C=CCNC(=O)C1(NC(=O)c2csnn2)CCCCC1,test_scaffolds
Cc1ccc(N2CCCN(C(=O)c3ccc4c(c3)COC4)CC2)nn1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)Nc2ccc(C)cc2C)c1,test_scaffolds
O=C(OCc1ccccn1)c1cc2c(s1)CCCC2,test_scaffolds
Cc1cnn(C2CCCN(C(=O)c3ccc(OCC4CC4)nc3)C2)c1,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1cn(-c3ccccc3Cl)nn1)C2,test_scaffolds
NC(=O)c1cc(NC(=O)NCCc2cc(F)cc(F)c2)ccc1F,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)Cc1cc(Cl)ccc1Cl,test_scaffolds
Cc1cnn(CC2CN(Cc3ccn(-c4ccccc4)n3)CCO2)c1,test_scaffolds
CN(CCc1ccncc1)C(=O)CCOc1ccccc1Cl,test_scaffolds
Cc1csc(NC(=O)CS(=O)(=O)NC2CCC(C)CC2)n1,test_scaffolds
COc1ccc(-c2nc(CCNC(=O)CC3CCCO3)co2)cc1,test_scaffolds
Cc1cccc(NC(=O)CS(=O)(=O)NC2CCC(C)CC2)n1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3C)C2)o1,test_scaffolds
Cn1ccc2c(C(=O)N3CCN(Cc4cscn4)CC3)cccc21,test_scaffolds
COc1ccccc1CC(=O)NCc1nc(C(C)(C)C)cs1,test_scaffolds
Cc1[nH]c2ccnn2c(=O)c1CC(=O)N1CC2CC3CC(C2)CC1C3,test_scaffolds
Cc1occc1C(=O)N1CCCC(NS(=O)(=O)c2ccccc2)C1,test_scaffolds
COc1ccccc1C1CC1NC(=O)Cc1ccc(F)cc1,test_scaffolds
CC(C)(C)C(=O)NCCC(=O)NCC1(c2ccc3c(c2)OCO3)CC1,test_scaffolds
Cn1nnnc1Sc1ccc2nnc(-c3ccccc3)n2n1,test_scaffolds
Cc1cccc(C(=O)Nc2ccn(CCc3ccncc3)n2)c1C,test_scaffolds
CC(=O)NCC(=O)NCC(=O)NC1(c2cccc(C)c2)CCCC1,test_scaffolds
COC(=O)c1cc(C(=O)N2CCC(C)CC2)n(-c2ccccc2)n1,test_scaffolds
CC1CCC(NS(=O)(=O)CC(=O)Nc2ccccn2)CC1,test_scaffolds
Cc1c(C(=O)NCC(=O)Nc2ccc(-n3cccn3)cc2)cnn1C,test_scaffolds
O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)Cc2cccs2)C1,test_scaffolds
Cc1cccc(C(=O)Nc2cc(-c3ccncc3)n[nH]2)n1,test_scaffolds
O=C(CC1CCCO1)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1,test_scaffolds
COc1cccnc1NC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
CCC(C)C(=O)N1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
COC(C)(C(=O)NCc1cccc(NC(N)=O)c1)c1ccccc1,test_scaffolds
CC(C)Sc1ccc(C(C)NC(=O)C2CCCN(C(N)=O)C2)cc1,test_scaffolds
CCc1nnc2n1CCN(c1nc(C(F)(F)F)nc3ccccc13)C2,test_scaffolds
CN(CC(=O)N1Cc2ccccc2-c2ccccc2C1)c1cnccn1,test_scaffolds
CC(C)c1ccccc1NC(=O)N1CCC(C2OCCO2)CC1,test_scaffolds
COCCOc1cccc(C(=O)N(C2CCCC2)C2CC2)c1,test_scaffolds
Cc1nc(-c2ccco2)ccc1C(=O)N1CCCC(C(F)(F)F)C1,test_scaffolds
COc1ccccc1C(=O)N(C1CCCC1)C1CC1,test_scaffolds
CNS(=O)(=O)c1cccc(C(=O)OC2CCCCNC2=O)c1,test_scaffolds
Cc1nnc2n1CCN(c1nn3cc(C(C)(C)C)nc3s1)C2,test_scaffolds
Cc1ccoc1C(=O)Nc1ccc(Sc2nncn2C)c(Cl)c1,test_scaffolds
CCN(C(=O)c1nc(C2CC2)n(-c2ccccc2)n1)c1ccccc1,test_scaffolds
COCCn1ccc2cc(NC(=O)c3cc(C)on3)ccc21,test_scaffolds
Cc1c(C(=O)Nc2ccn(Cc3cccc4cccnc34)n2)cnn1C,test_scaffolds
CN(C(=O)c1nc(C2CC2)n(-c2ccccc2)n1)c1ccccc1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)Nc2c(F)cccc2F)c1,test_scaffolds
O=C(NCc1ccoc1)Nc1cccc(NC(=O)c2ccoc2)c1,test_scaffolds
COCc1ccccc1C(=O)Nc1ccn(CCc2ccncc2)n1,test_scaffolds
Cc1ncc(CN(C)C(=O)CN2C(=O)CCCc3sccc32)s1,test_scaffolds
Cn1cnc(-c2ccc(F)cc2)c1NC(=O)c1cc(C2CC2)[nH]n1,test_scaffolds
CC(NC(=O)c1n[nH]c2ccccc12)C(=O)N1CCCCC1C,test_scaffolds
CC(C)C(=O)NCC1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
CN1CC(C(=O)NC2(c3ccc(Cl)cc3)CCOCC2)CC1=O,test_scaffolds
CCn1c(SCc2csc(C)n2)nnc1-c1ccncc1,test_scaffolds
O=C(C1CCCO1)N1CCCC(NS(=O)(=O)c2ccccc2)C1,test_scaffolds
Cc1cc(C(=O)N(CCC#N)Cc2ccccn2)nn1-c1ccccc1,test_scaffolds
CNC(=O)Cn1cc(NC(=O)c2cn(-c3ccc(F)cc3)nn2)cn1,test_scaffolds
O=C(CCn1cncn1)Nc1cccc(Cl)c1SC(F)F,test_scaffolds
CC(C)(C(=O)NCc1cccc(NC(N)=O)c1)c1ccccc1Cl,test_scaffolds
Cn1ncc2c(=O)[nH]c(NC3CCC(C)(C)c4ccccc43)nc21,test_scaffolds
CCn1c(=O)[nH]c2cc(C(=O)Nc3ccnc(C)c3)ccc2c1=O,test_scaffolds
Cc1cc(NC(=O)Cn2nc(-c3ccccc3)ccc2=O)ccn1,test_scaffolds
Cn1ccc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n1,test_scaffolds
CCc1nnsc1C(=O)NC1CCCOc2ccccc21,test_scaffolds
O=C(c1ccc(N2CCCC2)nc1)N1CCc2sccc2C1,test_scaffolds
Cc1noc(C2CCCN(C(=O)Nc3cc(C(N)=O)ccc3C)C2)n1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)NCCc2cccc(O)c2)cc1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)Nc2ccc(F)c(F)c2)c1,test_scaffolds
O=C(Nc1cc(-c2ccncc2)n[nH]1)c1cc(Cl)ccn1,test_scaffolds
Cc1cc(C(=O)N2CCN(c3nc4cccnc4s3)CC2)n(C)n1,test_scaffolds
Cc1csc(NC(=O)Cc2csc(N3CCCNC3=O)n2)n1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)NCCc2cccc(C)c2)c1,test_scaffolds
Cc1cc(NC(=O)Nc2ccc(OCC(F)(F)C(F)F)nc2)no1,test_scaffolds
COc1c(C)cc(CN(C)C(=O)c2cc(C(C)=O)c[nH]2)cc1C,test_scaffolds
Cc1nc(C)n(CC2CCCN2CCS(=O)(=O)c2ccccc2)n1,test_scaffolds
Cc1cc(C)n(C2CN(C(C(=O)NC3CC3)c3ccccc3)C2)n1,test_scaffolds
CCc1nnc2n1CCN(C(=O)C(C)OCC1CC1)C2,test_scaffolds
COC(=O)c1cc(C(=O)N2CCCCC2C)n(-c2ccccc2)n1,test_scaffolds
O=C(Nc1ccc(Oc2ccc(F)cc2)cn1)c1cnccn1,test_scaffolds
CCOc1cc(F)ccc1NC(=O)NC(Cc1ccccc1)C(N)=O,test_scaffolds
O=c1ccn(C2CC2)c(SCC2CCCCO2)n1,test_scaffolds
CN(Cc1nc(-c2ccccn2)no1)Cc1c(F)cccc1Cl,test_scaffolds
Cc1ccc(C(=O)CCC(=O)N2CC(=O)Nc3ccccc32)s1,test_scaffolds
CC(C)(CNC(=O)Nc1ccc(F)c(C(N)=O)c1)c1ccccc1F,test_scaffolds
O=C(Nc1ccccn1)c1ccc(OCc2ccccc2)nc1,test_scaffolds
Cc1noc(CCNC(=O)Nc2ccccc2Oc2ccccc2)n1,test_scaffolds
C#CCNC(=O)CN(Cc1ccco1)c1cccc(C#C)c1,test_scaffolds
CC(C)Cn1ncc2cc(C(=O)N(C)Cc3cccc(O)c3)cnc21,test_scaffolds
COC(=O)c1cc(C(=O)Nc2nc[nH]n2)n(-c2ccccc2)n1,test_scaffolds
COc1ccccc1OCCNC(=O)NC1c2ccccc2CC1O,test_scaffolds
Cc1cc(CNC(=O)Nc2ccn(-c3ccccc3)n2)on1,test_scaffolds
Cc1ccoc1C(=O)N1CCCC(NS(=O)(=O)c2ccccc2)C1,test_scaffolds
O=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)c1cnccn1,test_scaffolds
Cc1oc(-c2ccsc2)nc1CC(=O)Nc1ccc(N(C)C)nc1,test_scaffolds
CC(C)(C)c1ccc(N2CCC(NC(=O)C3CCC(=O)N3)CC2)cc1,test_scaffolds
O=C(CCn1ccnn1)NC1CC1c1ccccc1C(F)(F)F,test_scaffolds
Cc1cnn(CC(=O)NCCC(C)c2ccccc2)c1,test_scaffolds
Cc1n[nH]cc1CNC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1,test_scaffolds
Cc1cccnc1NC(=O)CS(=O)(=O)NC1CCC(C)CC1,test_scaffolds
CC1CCC(NS(=O)(=O)CC(=O)NCCc2cccs2)CC1,test_scaffolds
Cc1noc(CNc2ccc3c(c2)CCCN3C(=O)OC(C)(C)C)n1,test_scaffolds
COC(=O)N1CCC(NC(=O)C2CC2c2cccc(C)c2)CC1,test_scaffolds
CN(CC(=O)NC1CCCCc2ccccc21)c1cnccn1,test_scaffolds
CN(CC(=O)NC1CCCCc2ccccc21)C(=O)c1ccco1,test_scaffolds
Cc1cc(C)n(C2CN(CCS(=O)c3ccccc3)C2)n1,test_scaffolds
Cc1ccc(CNc2cncc(-n3cncn3)n2)cn1,test_scaffolds
O=C(Nc1ccn(CCc2ccncc2)n1)c1ccc(F)cc1,test_scaffolds
CC(C)C(=O)NCC1CCCN(S(=O)(=O)N2CCOCC2)C1,test_scaffolds
CCc1nnc2n1CCN(CC(=O)N1CCCC1c1ccsc1)C2,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1ccc(-n3cccc3)c(F)c1)C2,test_scaffolds
CCOc1ccnc(N2CCN(C(=O)c3cnc[nH]3)CC2)n1,test_scaffolds
CCn1cc(NC(=O)CSc2nnc(-c3cccs3)n2C)cn1,test_scaffolds
COc1ccccc1C1CC1NC(=O)c1ccc(Cn2cncn2)cc1,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)NCCOc1ccc(F)cc1F,test_scaffolds
c1ccc(-c2nnc3ccc(N4CCCC4c4ccccn4)nn23)cc1,test_scaffolds
CN(CCOc1ccccc1F)C(=O)Nc1ccc(C(N)=O)c(F)c1,test_scaffolds
c1ccc(-c2nccc(N3CCCC3c3ccccn3)n2)cc1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)Nc2cccc(C)c2C)c1,test_scaffolds
CCn1c(CSc2nc3ncccn3n2)nc2c(F)cccc21,test_scaffolds
O=C(CCc1ccccc1)NCc1nc(-c2ccco2)n[nH]1,test_scaffolds
Cc1ccc(C(=O)NCCC(=O)N2CCCC2)s1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1cccc(Oc2ccccc2)c1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1cccc(OC(F)F)c1,test_scaffolds
Cc1cccc(C(=O)NCCC(=O)N2CCCC2)c1C,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1cc(Cl)cc(Cl)c1,test_scaffolds
COCc1ccc(C(=O)NCCC(=O)N2CCCC2)cc1,test_scaffolds
N#Cc1cccc(C(=O)NCCC(=O)N2CCCC2)c1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1cc(F)cc(F)c1,test_scaffolds
COc1cc(C(=O)NCCC(=O)N2CCCC2)cc(Cl)c1OC,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)NCCC(=O)N1CCCC1,test_scaffolds
CCOc1ccc(C(=O)NCCC(=O)N2CCCC2)cc1OC,test_scaffolds
CC(C)COc1cccc(C(=O)NCCC(=O)N2CCCC2)c1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccc(Cl)cc1Cl,test_scaffolds
Cc1cccc(NC(=O)CN2CCN(C(=O)CCC(C)C)CC2)c1C,test_scaffolds
COc1ccc(CC2CCN(C(=O)C3CCC(=O)N3)CC2)cc1,test_scaffolds
CN(Cc1csc2ccccc12)C(=O)CCn1ccnc1,test_scaffolds
COC(=O)Nc1ccc(NC(=O)NCCc2cc(F)cc(F)c2)cc1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)NCCc2cc(F)cc(F)c2)c1,test_scaffolds
Cc1cccc(NC(=O)CN(C)Cc2cc(C#N)ccc2F)n1,test_scaffolds
C#Cc1cccc(NC(=O)N2CCCC(c3nc(C)no3)C2)c1,test_scaffolds
COc1cccc(CCC(=O)Nc2c(C)cnn2CC2CC2)c1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)C(C)(C)c2ccccc2F)cc1,test_scaffolds
Cc1cc(C(=O)NCCC(=O)Nc2ccncc2)c(C)s1,test_scaffolds
O=C(Cc1ccccc1O)Nc1ccc(F)c(N2CCCC2=O)c1,test_scaffolds
O=C(NCCOc1ccc(F)cc1F)Nc1nnc(C2CC2)s1,test_scaffolds
N#Cc1cnc(SCCOc2ccc3c(c2)CCC(=O)N3)nc1N,test_scaffolds
Cc1cccc(C2(C(=O)NC(C)CC#N)CCCC2)c1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)c3ccc(S(N)(=O)=O)cc3)C2)c1,test_scaffolds
CC(C)(C(=O)Nc1ccn(Cc2ccncc2)n1)c1ccccc1F,test_scaffolds
CN(Cc1cccc(C(N)=O)c1)C(=O)C(C)(C)c1ccccc1F,test_scaffolds
NC(=O)CC1CCCCN1C(=O)Cc1noc2ccccc12,test_scaffolds
O=C(Nc1ccc(-c2ncon2)cc1)c1ccc(N2CCCC2)nc1,test_scaffolds
COCCn1cc(C(=O)NC2CCCCc3ccccc32)ccc1=O,test_scaffolds
O=C(CCc1ccccc1)NCC(=O)Nc1cccc2cccnc12,test_scaffolds
CCN(Cc1ccoc1)C(=O)Nc1cccc(CN2CCCC2=O)c1,test_scaffolds
CC(C)N(C(=O)C1CC1c1cnn(C)c1)c1ccc(Cl)cc1,test_scaffolds
O=C(NC1CCN(c2ccc(Br)cc2)C1)c1cnccn1,test_scaffolds
CCOc1ccc(-c2csc(NC(=O)C(C)(C)NC(C)=O)n2)cc1,test_scaffolds
CC(=O)N(C)CC(=O)NCC1(c2cccc(C)c2)CCCC1,test_scaffolds
NC(=O)N1CCCC(C(=O)Nc2ccnn2CCc2ccccc2)C1,test_scaffolds
COc1ccc(CC(=O)NCc2nc(C(C)(C)C)cs2)cc1,test_scaffolds
CCOc1ccnc(N2CCN(C(=O)c3cc(C4CC4)on3)CC2)n1,test_scaffolds
CC(=O)N(CCC(=O)N1CCn2c(C)nnc2C1)Cc1ccccc1,test_scaffolds
Cc1cnn(C2CN(c3ccc4nnc(-c5ccccc5)n4n3)C2)c1,test_scaffolds
COc1ccc(C2CC2C(=O)NCCNc2ncccc2C#N)cc1,test_scaffolds
CCc1ccc(S(=O)(=O)N2CCCn3ncnc32)s1,test_scaffolds
CC(=O)N1CCCc2cc(NC(=O)N(C)Cc3ccco3)ccc21,test_scaffolds
Cc1nc2c(c(C)c1CC(=O)N1CCc3ccccc31)c(=O)[nH]n2C,test_scaffolds
O=S(=O)(N1CCOCC1)N1CCCCC1Cc1ccc(F)cc1,test_scaffolds
O=C(NCc1nc(-c2ccco2)n[nH]1)c1n[nH]c2ccccc12,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)N3CCN(CC(N)=O)CC3)cn2)n1,test_scaffolds
COC(=O)C(NC(=O)Cc1ccc(OC)cc1)c1cc(F)ccc1F,test_scaffolds
O=C(CCNC(=O)C1CC1c1ccc(Cl)cc1)Nc1ccncc1,test_scaffolds
Cc1cccc(C2(C(=O)NCCc3nnc4n3CCC4)CCCC2)c1,test_scaffolds
COc1ccc(Br)c(NC(=O)NC2CC2)c1,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1ccc(F)c(C#N)c1,test_scaffolds
CC(=O)N(C)C1CCN(C(=O)NC2CC3CCC2(C)C3(C)C)CC1,test_scaffolds
O=C(CC1CCCO1)Nc1cnccc1Oc1ccccc1,test_scaffolds
Cc1ccnc(NC(=O)CS(=O)(=O)NC2CCC(C)CC2)c1,test_scaffolds
Cc1noc(C(C)Sc2nnc(-c3sccc3C)o2)n1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)C2CC2c2ccc(C)s2)c1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)Nc2cc(F)ccc2C)c1,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1ccc(-n3cccc3)cc1)C2,test_scaffolds
Cc1cc(C)n(C2CN(CCC(=O)N3CCc4ccccc43)C2)n1,test_scaffolds
NC(=O)c1cccc(CNC(=O)N2CCC3(CCCCC3)CC2)c1,test_scaffolds
O=C(CC(F)(F)F)NCC1(c2ccc3c(c2)OCO3)CC1,test_scaffolds
O=C(c1ccc(Oc2ncnc3ccsc23)cc1)N1CCCC1,test_scaffolds
COC(=O)c1ccc2c(=O)[nH]c(-c3ccc(OC)cc3)nc2c1,test_scaffolds
O=C(CSc1nncs1)N(Cc1ccsc1)c1ccccc1,test_scaffolds
Cc1nnc(NCc2nc(-c3ccc(F)cc3)n[nH]2)c(C#N)c1C,test_scaffolds
CC(=O)NCCNC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
COc1ccc(C(N)=O)cc1NC(=O)NCCc1cc(F)cc(F)c1,test_scaffolds
CN(Cc1ccc2c(c1)OCCO2)c1ncc(S(N)(=O)=O)s1,test_scaffolds
COc1ccccc1CC1CCCN1C(=O)CNC(=O)C1CC1,test_scaffolds
Cc1cccc(C(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)c1C,test_scaffolds
Cc1cnn(C2CCCN(C(=O)c3sccc3C#N)C2)c1,test_scaffolds
CCOc1ccnc(N2CCN(C(=O)C3CCC(=O)NC3)CC2)n1,test_scaffolds
CCc1nnc2n1CCN(c1nn3cc(C(C)(C)C)nc3s1)C2,test_scaffolds
Cc1cnn(C2CN(CCS(=O)c3ccccc3)C2)c1,test_scaffolds
Cc1nc(CNC(=O)Nc2cc(F)cc(N3CCCC3)c2)cs1,test_scaffolds
CCc1nc(CCNC(=O)NCc2cccnc2)sc1C,test_scaffolds
CCOc1cc(C)nc(N2CCN(C(=O)c3cnc[nH]3)CC2)n1,test_scaffolds
Cc1cccc2c(C(=O)N3CCn4c(C)nnc4C3)cc(C3CC3)nc12,test_scaffolds
Cc1cc(NC(=O)CNC(=O)c2cc3c(s2)CCCC3)[nH]n1,test_scaffolds
O=C(NCCOc1ccc(F)cc1F)NCCc1ccccn1,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1ccccc1OC(F)F,test_scaffolds
CC(COc1ccccc1F)NC(=O)c1ccc(-n2cnnc2)cc1,test_scaffolds
Cc1nn(C)c(NC(=O)c2nccc3ccccc23)c1C,test_scaffolds
CC(C)N(Cc1cccnc1)S(=O)(=O)Cc1ccccc1Cl,test_scaffolds
Cc1nn2cccnc2c1C(=O)NCC(O)COc1cccc(F)c1,test_scaffolds
Cc1cc(NC(=O)c2cccnc2Oc2cccnc2)nc(C(C)C)n1,test_scaffolds
NC(=O)c1ccc(Cl)cc1NCc1nc(-c2ccoc2)no1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2ccc(Cn3cccn3)o2)o1,test_scaffolds
Cc1cccc(CCNC(=O)Nc2ccccc2S(C)(=O)=O)c1,test_scaffolds
CCCNC(=O)C(C)N1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
CN(Cc1ccco1)C(=O)c1ccc(Cn2cccn2)o1,test_scaffolds
CC(Oc1cccc(Cl)c1)C(=O)N1CCCCC1CC(N)=O,test_scaffolds
NC(=O)N1CCCC(C(=O)Nc2ccc(F)c(-n3cccc3)c2)C1,test_scaffolds
CC(NC(=O)NCc1ccc(Cn2cccn2)cc1)c1nccs1,test_scaffolds
Cc1ccc(NC(=O)c2csc(-c3cnccn3)n2)c2cccnc12,test_scaffolds
Cc1ccnc(NC(=O)CN(C)C(=O)CCOc2ccccc2)c1,test_scaffolds
CCOC(=O)Nc1nnc(Sc2nn3cc(C)nc3s2)s1,test_scaffolds
Cc1ccc(OCC(=O)N2CCCCC2CC(N)=O)cc1,test_scaffolds
O=C(Nc1ccc(-c2nnco2)cc1)c1ccc(N2CCCC2)nn1,test_scaffolds
COc1ccc2nc(NC(=O)N(C)C(C)c3ccco3)sc2c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)Nc2cccc(-c3nc(C)cs3)c2)c1,test_scaffolds
COc1ccc(OCCNC(=O)NC2c3ccccc3CC2O)cc1,test_scaffolds
CCn1c(C2CCCN2C(=O)NC(C)C)nc2ccccc21,test_scaffolds
CC(=O)c1c[nH]c(C(=O)Nc2cccc(-c3nc(C4CC4)n[nH]3)c2)c1,test_scaffolds
CC1COC(c2ccccc2)CN1Cc1ccccn1,test_scaffolds
COC(=O)C(NC(=O)Cc1ccccc1F)c1ccccc1,test_scaffolds
CN(C(=O)Nc1cccnc1)C1CCN(c2ccc(F)cc2)CC1,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)Cc1ccc(S(N)(=O)=O)cc1,test_scaffolds
CN(CC(O)c1ccc(F)cc1)c1nccc(C(F)(F)F)n1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NCc1nc(-c2ccc(F)cc2)n[nH]1,test_scaffolds
Cc1nc2c(c(C)c1CC(=O)N(C)Cc1cccs1)c(=O)[nH]n2C,test_scaffolds
CCc1nc(CCNC(=O)c2[nH]c(C)c(C(C)=O)c2C)sc1C,test_scaffolds
NC(=O)COC1CCN(C(=O)c2ccc(OCC3CC3)cc2)CC1,test_scaffolds
O=C(CCc1ccco1)Nc1ncn(CC(=O)N2CCCCCC2)n1,test_scaffolds
Cc1cccc(C2(C(=O)NCC(O)c3ccc(F)c(F)c3)CC2)c1,test_scaffolds
CC(NC(=O)NC(c1ccccc1)c1nccn1C)c1nccs1,test_scaffolds
COC(=O)C(C)Sc1nncn1-c1ccc(OC)nc1,test_scaffolds
O=c1n(Cc2noc(-c3ccoc3)n2)nnn1-c1cccs1,test_scaffolds
Cc1cc(NC(=O)N(Cc2ccc(F)cc2F)C2CC2)n(C)n1,test_scaffolds
Cn1ncc2c(NCC3CCCN3C(=O)OC(C)(C)C)ncnc21,test_scaffolds
CNC(=O)c1cc(OC)ccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
CN(C(=O)C1CC1)c1ccccc1C(=O)N1CCOC2CCCCC21,test_scaffolds
CC(CCc1ccco1)NC(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
O=C(NCC1(O)CCCCC1)Nc1nncc(-c2ccccc2)n1,test_scaffolds
Cn1c(SCc2noc(-c3ccoc3)n2)nnc1N1CCOCC1,test_scaffolds
Cc1ccsc1CN(C(=O)c1ccc(N2CCCC2)nn1)C(C)C,test_scaffolds
COc1ccc(-n2cnnc2SCC(=O)NCC2CCCO2)cn1,test_scaffolds
C#Cc1cccc(N(CC(=O)NCC2CCOC2)Cc2ccco2)c1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2cn3ccc(C)cc3n2)nc1,test_scaffolds
O=C(CNS(=O)(=O)N1CCCCC1)Nc1cccc2ccccc12,test_scaffolds
CNC(=O)C1CCN(c2ccc3cccc(O)c3n2)CC1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)Nc2ccc(F)cc2F)c1,test_scaffolds
O=C(CNC(=O)C1CSc2ccccc2O1)NCc1ccccc1,test_scaffolds
Cn1cc(C(=O)N2CCN(C(=O)CC3CCCCC3)CC2)ccc1=O,test_scaffolds
CCc1ccccc1NC(=O)NCCOc1cccc(NC(C)=O)c1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)Nc2c(C)cccc2C)c1,test_scaffolds
CCc1nc(CCNC(=O)C2CCCN2C(=O)C2CC2)sc1C,test_scaffolds
CN(Cc1ccccn1)C(=O)c1ccc(-n2cccc2)c(F)c1,test_scaffolds
Cc1ccc(C2CC2C(=O)Nc2ccc(OCCC(N)=O)cc2)s1,test_scaffolds
O=C(NCCNS(=O)(=O)Cc1ccccc1)Nc1cccs1,test_scaffolds
CCC(C)Sc1ccc(NC(=O)NCc2ccnc(C)n2)c(C)c1,test_scaffolds
CCn1ccc2cc(NC(=O)c3csc(-c4nc[nH]n4)n3)ccc21,test_scaffolds
Cc1csc(-c2ccc(NC(=O)NCCc3ccccn3)cc2)n1,test_scaffolds
O=C(Nc1c(F)cccc1F)c1nc(C2CC2)n(-c2ccccc2)n1,test_scaffolds
O=C(Nc1ccc(F)c(F)c1F)N1CCC(C2OCCO2)CC1,test_scaffolds
CCc1nc(CC(=O)N2CCC(c3n[nH]c(C4CC4)n3)CC2)cs1,test_scaffolds
Cn1c(CN(Cc2ccco2)c2cccc(F)c2)cc(=O)n(C)c1=O,test_scaffolds
COC(=O)C1(NC(=O)Cc2nc(-c3ccco3)oc2C)CCCCC1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)Nc2cccc(F)c2)c1,test_scaffolds
CC(C)(C)n1cc(NC(=O)c2cn(-c3ccc(F)cc3)nn2)cn1,test_scaffolds
C=CCNS(=O)(=O)Cc1ccc(NC(=O)c2c(C)noc2C)cc1,test_scaffolds
O=C(N=c1[nH]nc2ccccn12)c1ccc(N2CCOCC2)c(F)c1,test_scaffolds
O=C(Cc1ccccn1)N1CCN(C(=O)c2cccs2)CC1,test_scaffolds
O=C(Cn1cccnc1=O)N1CCC(c2cccc3ccccc23)CC1,test_scaffolds
COc1ccc(CCC(=O)N2CCCCC2c2nccs2)cc1F,test_scaffolds
Cn1ncc2c(=O)n(Cc3csc(Cc4ccccc4)n3)cnc21,test_scaffolds
CCc1nnc2n1CCN(CCc1ccncc1)C2,test_scaffolds
CCc1nnc2n1CCN(C(=O)Cn1nnc3ccccc31)C2,test_scaffolds
CC(C)CN(C1CC1)S(=O)(=O)N1CCCCC1C,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccc(C(=O)NC)cc1C,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)N(C)CC2CCCO2)c1,test_scaffolds
COc1cccc(-c2nnn(CC(=O)Nc3ccnn3C(C)C)n2)c1,test_scaffolds
Cc1cc(Cn2c(-c3cccs3)noc2=O)no1,test_scaffolds
COCCOc1cccc(NC(=O)N(C)CC2CCCO2)c1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)C(C)(C)c2ccccc2F)c1,test_scaffolds
COc1c(Cl)cccc1NC(=O)NCCc1cccc(C(N)=O)c1,test_scaffolds
CNC(=O)c1cccc(NC(=O)C2CC2c2ccc(C)s2)c1C,test_scaffolds
O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)C1CC1c1ccccc1,test_scaffolds
O=C(NC1CC1)C(NC1CCc2ncnn2C1)c1ccc(F)cc1,test_scaffolds
CC1CN(Cc2nc3ccccc3o2)CCN1c1ccc2nncn2n1,test_scaffolds
COC(=O)c1cc(C(=O)N2CCOC(C)(C)C2)n(-c2ccccc2)n1,test_scaffolds
O=C(CCn1cncn1)Nc1cc(-c2ccncc2)n[nH]1,test_scaffolds
CN(CC(=O)N1CCC(n2cncn2)CC1)C(=O)OC(C)(C)C,test_scaffolds
CSc1ncc(C(=O)N2CCCCC2C)n1-c1ccccc1,test_scaffolds
COC(=O)c1ccc2c(=O)[nH]c(-c3cc(F)cc(F)c3)nc2c1,test_scaffolds
COC(=O)c1ccc(-c2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)cc1,test_scaffolds
COC(=O)c1ccc2c(=O)[nH]c(CCn3nnc4ccccc43)nc2c1,test_scaffolds
COC(=O)c1ccc(-c2nc3ccc(OC)cc3c(=O)[nH]2)cc1,test_scaffolds
CCN(CC)C(=O)Cc1ccc(NC(=O)N(C)CC2CCCO2)cc1,test_scaffolds
C#CCNC(=O)CNC(=O)NCC1(c2ccccc2OC)CCCC1,test_scaffolds
CC(=O)NCC(=O)NCC(=O)NC1(c2ccc(F)cc2)CCCC1,test_scaffolds
O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)C1CC1c1cccc(F)c1,test_scaffolds
COc1ccccc1CC1CCN(C(=O)C(C)n2cncn2)CC1,test_scaffolds
CNC(=O)c1cccc(NC(=O)NC2CCCN(C(=O)OC)C2)c1C,test_scaffolds
CNC(=O)c1cccc(NC(=O)NCCc2cc(F)cc(F)c2)c1,test_scaffolds
O=C(Nc1ccc(Sc2nncs2)c(Cl)c1)c1ccncc1,test_scaffolds
COC(C)c1cccc(NC(=O)c2cccc3c2OCCO3)c1,test_scaffolds
COc1ccc(-n2cnnc2SC(C)C(=O)N(C)C)cn1,test_scaffolds
Cc1cc(C)c(-c2nnc(SC(C)c3nnc(C)o3)o2)c(C)c1,test_scaffolds
CC(=O)N(CCC(=O)NCc1c[nH]nc1C)Cc1ccccc1,test_scaffolds
CC(C)C(=O)NCC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
CN(Cc1cccnc1)C(=O)c1cccc2c1ccn2C,test_scaffolds
CN(C(=O)c1cccnc1)C(c1cccc(F)c1)c1ccccn1,test_scaffolds
Cc1nnc(C(C)Sc2nnc(-c3ccccc3Cl)o2)o1,test_scaffolds
COc1ccnc(N(C)CC(O)c2ccc(F)cc2)n1,test_scaffolds
COc1ccc(-n2cnnc2SCC(=O)N(C)C(C)C)cn1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2cc(Cl)ccc2F)c1C,test_scaffolds
CNC(=O)Cc1ccccc1NC(=O)NCCc1cc(F)cc(F)c1,test_scaffolds
O=C(Cn1ncnc1-c1ccccc1Cl)NCCc1cccs1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Cn1c(-c2cccs2)noc1=O,test_scaffolds
CS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2O)cc1,test_scaffolds
CCOc1ccc(OC)cc1NC(=O)c1noc2c1CCCC2,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)Nc2cc(F)ccc2F)c1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)Nc2ccc(C)cc2F)c1,test_scaffolds
Cc1nc2c(c(C)c1CC(=O)NCc1cccs1)c(=O)[nH]n2C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)CC(c1ccccc1)C(F)(F)F,test_scaffolds
CN1CC(C(=O)Nc2cccc(CSc3ccccn3)c2)CC1=O,test_scaffolds
O=C(NC1CC1)C(NC1CCc2ncnn2C1)c1ccccc1,test_scaffolds
CC(=O)N(c1nnc(SC2Cc3ccccc3C2)s1)C1CC1,test_scaffolds
COc1ccc(-c2nc(COc3nc(C)no3)co2)cc1,test_scaffolds
CN(Cc1cnn(C)c1)c1cc(C(F)(F)F)nc(-c2ccccn2)n1,test_scaffolds
CN(C(=O)c1nc(C2CC2)n(-c2ccccc2)n1)c1ccc(F)cc1,test_scaffolds
COc1cc(C)cc(C(=O)Nc2nnc(-c3ccccn3)s2)c1O,test_scaffolds
CC(=O)N1CCCCC1CC(=O)NCC(O)c1ccc(Cl)cc1,test_scaffolds
Cc1ncsc1CNC(=O)NCCN(C)c1ccccc1,test_scaffolds
CN(CC1CCCC1)C(=O)c1ccccc1N1CCOCC1,test_scaffolds
COc1ccc(CNC(=O)N(C2CCCC2)C2CC2)cc1OC,test_scaffolds
COC(=O)C(NC(=O)c1ccc(NC2CC2)nc1)c1ccccc1,test_scaffolds
CC(NC(=O)NCc1ccnc(OC2CCCC2)c1)c1nccs1,test_scaffolds
CCc1noc(CN(C2CC2)C(C)C(=O)OC)n1,test_scaffolds
Cc1nn(C(C)C)c(C)c1NC(=O)c1cccc2c1OC(C)C(=O)N2,test_scaffolds
Cc1nc(-c2ccc(NC(=O)c3ccc4nccn4c3)cc2)cc(=O)[nH]1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)Nc2ccc(F)cc2)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NC2CCCN(C(=O)OC)C2)c(C)c1,test_scaffolds
CC(C)Cc1ccc(CC(=O)N2CCC(N3CCCC3=O)CC2)cc1,test_scaffolds
Cc1nn(C)c(NC(=O)CCCc2nc(-c3cccs3)no2)c1C,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1c[nH]nc1-c1ccc(F)cc1)C2,test_scaffolds
Cc1nnc2n1CCN(CC(=O)NC1CCCc3ccccc31)C2,test_scaffolds
Cc1csc(CNC(=O)NCc2cc(F)ccc2F)n1,test_scaffolds
Cc1cc(C(=O)N2CCCc3cc(Br)cc(F)c32)on1,test_scaffolds
CC(C)(C)Sc1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
COc1ccccc1C1CC1C(=O)NCc1cccnc1-n1cncn1,test_scaffolds
COc1ccccc1CN(CC1CCCO1)C(=O)c1ccc[nH]c1=O,test_scaffolds
CCC(C)C(=O)Nc1c(C(=O)OC)sc2ncccc12,test_scaffolds
COc1ccc(C(O)CNC(=O)C2(c3ccccc3)CC2)cc1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)C3CCCO3)C2)n1,test_scaffolds
O=C(Cn1ncc(=O)c2ccccc21)OCCNc1ncccn1,test_scaffolds
Cc1cccc(N(C)C(=O)c2nc(C3CC3)n(-c3ccccc3)n2)c1C,test_scaffolds
O=C(OCCNc1ncccn1)c1sccc1-n1cnnn1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)Nc2ccc(C)cc2)c1,test_scaffolds
COC(=O)N1CCCN(C(=O)NCCN(C)c2ccccc2)CC1,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1ccc(N3CCCC3)nc1)C2,test_scaffolds
Cc1noc(C(C)NC(=O)Nc2ccc(SC3CCCC3)cc2)n1,test_scaffolds
O=C(Nc1nncs1)C1CCCN(C(=O)Cc2ccccc2O)C1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCCO2)NC1c2ccccc2CC1O,test_scaffolds
O=c1onc(-c2cccnc2)n1Cc1ccc2c(c1)OCCO2,test_scaffolds
O=C(OCCNc1ncccn1)c1ccc(N2CCCC2=O)cc1,test_scaffolds
CCN(C)C(C(=O)N1CCN(C(=O)C2CCC2)CC1)c1ccccc1,test_scaffolds
CCn1nc(C)c(C(=O)Nc2ccc(-n3cccn3)c(F)c2)c1C,test_scaffolds
COC(=O)c1ccc2c(=O)[nH]c(-c3ccc(F)cc3)nc2c1,test_scaffolds
COc1cccc(CC(=O)NCc2nc(C(C)(C)C)cs2)c1,test_scaffolds
Cc1cccc(N(CCC(N)=O)C(=O)c2cccc3ncccc23)c1,test_scaffolds
Cc1nc(-c2ccsc2)ccc1C(=O)NC1CCCCNC1=O,test_scaffolds
O=C(OCCNc1ncccn1)C1CCOc2ccccc21,test_scaffolds
CC(=CC(=O)OCCNc1ncccn1)c1ccccc1F,test_scaffolds
O=C(NCCOc1ccc(F)c(F)c1)NCCc1ccccn1,test_scaffolds
CC(=CC(=O)OCCNc1ncccn1)c1ccccc1,test_scaffolds
Cc1oc(-c2ccco2)nc1CC(=O)NCc1ccc(F)c(Cl)c1,test_scaffolds
O=C(Cc1ccccc1Cl)NCCc1noc(-c2ccccn2)n1,test_scaffolds
COc1ccc(CNCC2CN(C3CC3)CCO2)cc1OC,test_scaffolds
COc1cccc(CNCC2CN(C3CC3)CCO2)c1OC,test_scaffolds
Cc1nnc(C(C)Sc2nnc(-c3sccc3C)o2)o1,test_scaffolds
Cc1ccccc1CC(=O)N1CCN(C(=O)C2CC(=O)N(C)C2)CC1,test_scaffolds
O=C(Cc1ccc2ccccc2c1)OCCNc1ncccn1,test_scaffolds
Cn1ccc(C(=O)NCC(=O)Nc2cccc3ccccc23)cc1=O,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1cccc(C(N)=O)c1C,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cc(F)ccc2N2CCOCC2)cc1,test_scaffolds
Cc1cc(C)n(CC(C)NC(=O)CCc2nc(-c3ccco3)no2)n1,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)NCCC(=O)Nc1ccncc1,test_scaffolds
N#Cc1ccc(NC(=O)c2cc(F)ccc2N2CCOCC2)cc1,test_scaffolds
Cc1nc(C(C)NC(=O)c2cccc(OCC(=O)N(C)C)c2)cs1,test_scaffolds
COc1ccc(C2CC2C(=O)NCCc2cccc3cccnc23)cc1,test_scaffolds
CC(=O)Nc1ccc(C)cc1OCCOc1ccccc1C#N,test_scaffolds
CCn1cc(NC(=O)N2CCN(C(=O)c3cccc(O)c3)CC2)cn1,test_scaffolds
C#Cc1cccc(N(CC(=O)NCCC#N)Cc2ccco2)c1,test_scaffolds
Cn1c(CN(Cc2ccco2)c2ccccc2)cc(=O)n(C)c1=O,test_scaffolds
Cc1nnc2n1CCN(C(=O)Cc1ccc(N3CCCC3=O)cc1)C2,test_scaffolds
O=C(CCc1ccccc1)N1CCCCC1C1OCCO1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccc(OC)c(OC(F)F)c1,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1cccn1CCc1ccccc1)C2,test_scaffolds
CC(=O)N1CCC(NC(=O)Cn2ccc(-c3ccc(F)cc3)n2)CC1,test_scaffolds
O=C(NCc1cn2cc(Cl)ccc2n1)N1Cc2ccccc2C1,test_scaffolds
COC(=O)N1CCCC(NC(=O)Nc2ccccc2SC)C1,test_scaffolds
COC(=O)N1CCN(Cc2cccc(N)c2F)CC1,test_scaffolds
CN(C(=O)c1cnc(Cc2ccc(F)cc2)s1)c1nccs1,test_scaffolds
CN(CCN1CCOCC1)C(=O)Cc1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1nc(C(C)(C)C)sc1C(=O)NCCC(=O)Nc1ccncc1,test_scaffolds
CCC(=O)N1CCN(C(=O)Nc2ccccc2-c2cccs2)CC1,test_scaffolds
NC(=O)Cc1cccc(OCCOc2ccccc2)c1,test_scaffolds
O=C(c1ccc(-c2ccncc2)[nH]c1=O)N(C1CCCCC1)C1CC1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)N1CC(=O)Nc2ccccc21,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(CCNC(=O)c2ccncc2)C1,test_scaffolds
NC(=O)c1cccc(CCNC(=O)NCCc2c(F)cccc2F)c1,test_scaffolds
Cc1cn2nc(NCc3ccc(NC(N)=O)cc3)sc2n1,test_scaffolds
CCN(CC(C)C#N)C(=O)c1cc(C)nc2c1c(=O)[nH]n2C,test_scaffolds
Cc1cc(SC(C)(C)C)ccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
Cc1ccc(C2CC2C(=O)Nc2ccc(Cl)c(C(N)=O)c2)s1,test_scaffolds
CCC1CN(C(=O)Cn2ncnc2-c2ccccc2Cl)CCO1,test_scaffolds
Cc1cccc2[nH]cc(CC(=O)Nc3ccc(-c4nnco4)cc3)c12,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)NC(c1ccccc1)c1nccs1,test_scaffolds
Cc1cc(NC(=O)C2CCC(NC(=O)CC3CCCC3)CC2)n(C)n1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)Nc2cc(F)cc(F)c2)c1,test_scaffolds
c1ccc(-c2nc3c(c(NCCNc4ncccn4)n2)CCC3)nc1,test_scaffolds
Cc1n[nH]cc1CNC(=O)C(C)(C)c1ccccc1F,test_scaffolds
Cc1cnn(Cc2cc(F)ccc2F)c1NC(=O)CCn1cncn1,test_scaffolds
CCN(CC(=O)NC(C)C)S(=O)(=O)Cc1cccc2cccnc12,test_scaffolds
Cn1cc(C(=O)NCCc2ccc(OC3CCCC3)cc2)ccc1=O,test_scaffolds
CSc1nc(C)c(CCC(=O)Nc2nc(C(C)C)nn2C)c(C)n1,test_scaffolds
Cc1ccc(NC(=O)CS(=O)(=O)NC2CCC(C)CC2)nc1,test_scaffolds
c1ccc2nc(N3CCCC3Cn3cncn3)cnc2c1,test_scaffolds
CCOc1cccc(C(=O)N2CCCN(c3ccc(C)nn3)CC2)c1,test_scaffolds
O=C(OCc1ccoc1)c1[nH]nc(C2CC2)c1Br,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)Nc1cc(-n2cccc2)ccc1F,test_scaffolds
COc1ncccc1C(=O)NCCc1nc2c(s1)CCCC2,test_scaffolds
CC1(C)CN(C(=O)NCCc2ccn(-c3ccccc3)n2)CCO1,test_scaffolds
COC(=O)C1CN(C(=O)Nc2ccc3c4c(cccc24)CC3)CCO1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cccc(C(=O)N2CCCC2)c1,test_scaffolds
Cc1cccc(CS(=O)(=O)NCc2ccc3c(c2)OCCO3)c1,test_scaffolds
NS(=O)(=O)c1cccnc1NCc1ccc(-n2cccn2)nc1,test_scaffolds
COc1cc(C)ccc1OCCC(=O)N1CCn2c(C)nnc2C1,test_scaffolds
c1nc2c(c(N3CCCC3Cn3cncn3)n1)CCC2,test_scaffolds
CCc1nnc2n1CCN(CCc1cccs1)C2,test_scaffolds
CC(NS(C)(=O)=O)C(=O)N1CCCC(n2cccn2)C1,test_scaffolds
Cc1oc(NC(=O)CN2CCN(C(C#N)C(C)C)CC2)c(C#N)c1C,test_scaffolds
O=C(NCc1nc(-c2ccccn2)no1)c1ccc2c(c1)CCCC2,test_scaffolds
O=C(CCc1nc(-c2cccs2)no1)NCCc1cscn1,test_scaffolds
CCc1nnc2n1CCN(CCC(=O)N1CCOCC1)C2,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1sc3ccccc3c1C)C2,test_scaffolds
CCc1nnc2n1CCN(Cc1ccc(F)c3cccnc13)C2,test_scaffolds
CCOc1cc(C)nc(N2CCN(C(=O)C3CCC(=O)NC3)CC2)n1,test_scaffolds
COc1ccc(C(O)CNC(=O)C2(c3cccc(C)c3)CC2)cc1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccccc1OCC(F)(F)F,test_scaffolds
CC(C1CC1)N(CCC#N)S(=O)(=O)c1cccc(F)c1F,test_scaffolds
COc1ccc(-n2cnnc2SCCC#N)cn1,test_scaffolds
CC(C1CC1)N(CCC#N)S(=O)(=O)c1cc(F)cc(F)c1,test_scaffolds
CN(CCc1cccc2ccccc12)S(=O)(=O)N1CCOCC1,test_scaffolds
CCn1cc(NC(=O)c2nnn(-c3ccccc3Cl)c2C)cn1,test_scaffolds
COCC(=O)N1c2ccccc2CCC1C(=O)Nc1ccccc1C,test_scaffolds
CCOc1ccc(CNC(=O)NCc2cccc(C(N)=O)c2)cc1F,test_scaffolds
CC(=O)NCc1ccc(-c2nc(-c3ccc(C)c(F)c3)no2)o1,test_scaffolds
COc1ccc(-c2noc(CCCn3cccn3)n2)cc1OC,test_scaffolds
O=S1(=O)CCN2C=C(c3nc(-c4ccc(F)cc4)no3)C=CC2=N1,test_scaffolds
COCC(C)NC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1,test_scaffolds
CCOCCNC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1,test_scaffolds
CC(Sc1nccn1C1CC1)C(=O)c1cc(F)ccc1F,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2cccnc2N2CCOCC2)c(C)c1,test_scaffolds
CCc1nnsc1C(=O)Nc1cc(-c2c(F)cccc2F)[nH]n1,test_scaffolds
O=C1c2ccccc2NC(c2cc[nH]n2)N1c1ccc2c(c1)OCCO2,test_scaffolds
COC(=O)c1cccn1C1CCN(C(=O)Cc2ccc(C)s2)CC1,test_scaffolds
Cn1cnnc1-c1cccc(NS(=O)(=O)Cc2cccc(F)c2)c1,test_scaffolds
Cc1nnc(SCc2ccc(F)c3cccnc23)n1CC(N)=O,test_scaffolds
Cc1nc(N2CCCC2Cn2cncn2)c2c(C)c(C)sc2n1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)N1CCCC(C)CC1,test_scaffolds
Cc1nc(C)n(CC2CCCCN2Cc2nc3ccccc3n2C)n1,test_scaffolds
CC(=O)Nc1ccc(C)c(S(=O)(=O)N(CCC#N)C(C)C2CC2)c1,test_scaffolds
CC(C1CC1)N(CCC#N)S(=O)(=O)c1ccc(F)cc1F,test_scaffolds
COC(=O)c1cc(C(=O)N2CCOCC2(C)C)n(-c2ccccc2)n1,test_scaffolds
Cc1nnc(C(C)N2CCCC(c3nnc4n3CCCCC4)C2)o1,test_scaffolds
CCC(C)n1nccc1NC(=O)c1ccc(OCC2CCCO2)cc1,test_scaffolds
CCC(C)n1nccc1NC(=O)COc1cccc2c1OC(C)(C)C2,test_scaffolds
CCC(C)n1nccc1NC(=O)CCCc1nc2ccccc2s1,test_scaffolds
CC(=O)NC(C)C(=O)Nc1cccc2cccnc12,test_scaffolds
CCOc1ccnc(N2CCN(C(=O)c3snnc3CC)CC2)n1,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1cc(CC(C)C)n[nH]1)C2,test_scaffolds
Cc1cccc(OCCC(=O)N2CCn3c(C)nnc3C2)c1C,test_scaffolds
COC(=O)C(NC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccccc1,test_scaffolds
Cc1csc(-c2ccc(NC(=O)C3CC(=O)N(C4CC4)C3)cc2)n1,test_scaffolds
O=C(Nc1ccn(CCc2ccncc2)n1)c1ccccc1F,test_scaffolds
Cc1nc(-c2ccc(CC(=O)NCCc3cscn3)cc2)cs1,test_scaffolds
Cc1ccc(O)c(C(=O)N2CCN(C(=O)c3ccc(C)o3)CC2)c1,test_scaffolds
COCCOc1ncccc1C(=O)Nc1nc(-c2ccco2)cs1,test_scaffolds
Cc1csc(C2CCN(C(=O)C(C(C)C)N3CCCC3=O)CC2)n1,test_scaffolds
CN(Cc1ccccn1)S(=O)(=O)CC1CCCCC1,test_scaffolds
Cc1cccc(OCC(=O)NCCS(=O)(=O)N=c2cccc[nH]2)c1,test_scaffolds
O=C(CCOCC(F)(F)F)Nc1scnc1-c1ccc(F)cc1,test_scaffolds
Cc1ncsc1C(=O)NC(C)(CNC(=O)OC(C)(C)C)C1CC1,test_scaffolds
CCc1nn(CC(O)c2ccc(F)c(F)c2)c(=O)c(C#N)c1CC,test_scaffolds
O=C1CCN(C(=O)NC(Cc2ccccc2)c2ccccc2)CCN1,test_scaffolds
COCCn1nc(C)c(CNC(=O)C(C)(C)c2ccccc2F)c1C,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3cc(F)ccc3Cl)c2n1,test_scaffolds
Cc1nc2cc(C(=O)NC(C)c3nnc4ccccn34)ccc2n1C,test_scaffolds
Cc1nnc(SCc2cc(F)cc3cccnc23)n1CC(N)=O,test_scaffolds
CCCCc1ccc(-c2csc(NC(=O)C(C)NC(C)=O)n2)cc1,test_scaffolds
Cc1nc(C)n(CC2CCCCN2Cc2nc3c(F)cccc3[nH]2)n1,test_scaffolds
Cc1nc(C(=O)Nc2ncn(CC(=O)N3CCCCCC3)n2)cs1,test_scaffolds
Cc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(=O)[nH]1,test_scaffolds
COc1cc(CNC2CCCNC2=O)ccc1OCC(F)(F)F,test_scaffolds
Cc1noc(C2CCCN(C(=O)Nc3ccccc3OC(C)C)C2)n1,test_scaffolds
Cc1cnc(C(=O)NC(c2cccnc2)c2cc3ccccc3o2)cn1,test_scaffolds
Cc1cc(C(=O)Nc2nc3cc4c(cc3s2)OCCCO4)n(C)n1,test_scaffolds
CC(=O)NC(C)C(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
COc1cccc(CC(=O)NC2(c3nc(C)cs3)CCCC2)c1,test_scaffolds
O=C(Nc1ccccc1Br)NC(CO)Cc1ccccc1,test_scaffolds
Cc1ccc(OCCN(C)C(=O)Nc2cccc(S(C)=O)c2)cc1,test_scaffolds
O=C(NCCc1noc(-c2ccccn2)n1)C1(c2ccccc2)CCC1,test_scaffolds
COc1cccc(-c2nsc(NC(=O)c3ccoc3)n2)c1,test_scaffolds
Cc1nc(CC(=O)Nc2ccnc(Oc3ccccc3)c2)cs1,test_scaffolds
Cc1noc(CCNC(=O)NC(C)COc2c(C)cccc2C)n1,test_scaffolds
Cn1cc(CNc2cnn(Cc3ccccc3)c2)c(-c2cccnc2)n1,test_scaffolds
O=C(Nc1ncn(Cc2cccnc2)n1)c1ccc(OCC2CC2)cc1,test_scaffolds
COc1ccc(CNc2ncccn2)c(C(F)(F)F)c1,test_scaffolds
Cc1nc(-c2ccc(S(=O)(=O)N(C)c3ccccc3F)cc2)co1,test_scaffolds
CC(C)C(C)NC(=O)NCc1cccc(NC(=O)NC2CC2)c1,test_scaffolds
O=C(NCc1ccc(F)c(Cl)c1)NC1CCCCNC1=O,test_scaffolds
N#CCCN(CC1CC1)S(=O)(=O)c1cccc(F)c1F,test_scaffolds
Cc1ccccc1C1(CNC(=O)CN(C)C(=O)c2cccs2)CC1,test_scaffolds
CN(C(=O)Nc1cccnc1)C1CCN(c2ccc(Cl)cc2)CC1,test_scaffolds
CS(=O)(=O)NCCSc1nc(-c2ccccc2)cs1,test_scaffolds
COc1ccc(C)cc1-c1csc(CN2CCOCC2)n1,test_scaffolds
CC(C1CC1)N(CCC#N)S(=O)(=O)c1ccc(F)cc1Cl,test_scaffolds
CC1CN(C(=O)NCCc2ccn(-c3ccccc3)n2)CC(C)O1,test_scaffolds
CC(=O)NC(C)C(=O)Nc1nc(-c2cccc3ccccc23)cs1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)N1CCCCC1C1OCCO1,test_scaffolds
CC(=O)N1CCC(C(=O)N(c2ccccc2)c2nc(C)cs2)CC1,test_scaffolds
Cn1ccc2c(C(=O)NCC3CCN(S(C)(=O)=O)CC3)cccc21,test_scaffolds
Cn1cc(C2CCCN2C(=O)CCc2nc3ccccc3s2)cn1,test_scaffolds
CC(CO)(NC(=O)Nc1cccc2cccnc12)c1ccccc1,test_scaffolds
CCOC(=O)c1csc(NC(=O)c2ncoc2-c2cccs2)n1,test_scaffolds
Cc1ccc2c(CC(=O)NC(C)c3nc(C)no3)cc(=O)oc2c1,test_scaffolds
O=c1onc(-c2ncccn2)n1Cc1nc2ccccc2o1,test_scaffolds
CC(=O)N1CCCC(S(=O)(=O)NCCOc2ccc(C)cc2)C1,test_scaffolds
CCc1nc2n(n1)CC(Nc1ncnc3c1cnn3C)CC2,test_scaffolds
Cc1sc2ncnc(N3CCCC3Cn3cncn3)c2c1C,test_scaffolds
N#Cc1cc(Cl)ccc1N1CCCC(C(=O)NC2CC2)C1,test_scaffolds
COc1cc(C)nc(N2CCN(C(=O)c3cncnc3C)CC2)n1,test_scaffolds
COc1cc(C)nc(N2CCN(C(=O)c3cnccn3)CC2)n1,test_scaffolds
COc1cc(C)nc(N2CCN(C(=O)c3nccnc3N)CC2)n1,test_scaffolds
CC(=O)NC12CC3CC(C1)CC(C(=O)NC(C)c1nc(C)no1)(C3)C2,test_scaffolds
CNS(=O)(=O)c1ccc(C)c(NC(=O)NCCc2ccccc2)c1,test_scaffolds
CC(C)N(Cc1cnn(C)c1)C(=O)CNc1ccc(C#N)cc1,test_scaffolds
COc1ccc(Cl)cc1N1CCC(NC(=O)c2nccnc2N)C1,test_scaffolds
COc1ccc(CC(=O)NC2(c3nc(C)cs3)CCCC2)cc1,test_scaffolds
O=C(CCNC(=O)c1cnc2ccccc2n1)Nc1ccncc1,test_scaffolds
O=C(Nc1cccnc1)Nc1cccc2[nH]ccc12,test_scaffolds
CC(C)(C)c1nc(CNC(=O)NC2CCOc3ccccc32)cs1,test_scaffolds
CCCCC(=O)N1CCN(Cc2noc(-c3cccs3)n2)CC1,test_scaffolds
CN(CCC#N)C(=O)CN(Cc1ccco1)c1ccccc1,test_scaffolds
CCC(C)C(=O)N1CCN(Cc2noc(-c3cccs3)n2)CC1,test_scaffolds
Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c(=O)[nH]1,test_scaffolds
CNC(=O)c1ccc(-c2nc3cc(OC)c(OC)cc3c(=O)[nH]2)cc1,test_scaffolds
c1ccc2nc(N3CCCC3Cn3cccn3)cnc2c1,test_scaffolds
N#Cc1ccc(N2CCCC2Cn2cccn2)nc1,test_scaffolds
COCc1c(Br)cccc1NC(=O)c1c(C)noc1C,test_scaffolds
Cn1c(N2CCCC2Cn2cccn2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
CS(=O)c1cccc(NC(=O)c2cc(C3CC3)nn2C(C)(C)C)c1,test_scaffolds
COc1ccc(C2CC2C(=O)NCc2cccnc2-n2cncn2)cc1,test_scaffolds
CNC(=O)c1cc(NC(=O)CC(C)n2cccc2)ccc1Cl,test_scaffolds
COc1ccnc(N2CCCN(C(=O)c3c(F)cccc3F)CC2)n1,test_scaffolds
CN(CCc1ccccn1)C(=O)CNc1cccc(C(F)(F)F)c1,test_scaffolds
COC(=O)N1CCCC(NC(=O)Nc2ccc(F)c(C(N)=O)c2)C1,test_scaffolds
N#CCCN(CC1CC1)S(=O)(=O)c1ccccc1Cl,test_scaffolds
Cc1ccc(NC(=O)N2CCCCC2C2OCCO2)c(Cl)c1,test_scaffolds
CNC(=O)c1cc(OC)ccc1NC(=O)c1cccc2ncccc12,test_scaffolds
OCC(Nc1nccc(C(F)(F)F)n1)c1ccccc1,test_scaffolds
N#CCCN(CC1CC1)S(=O)(=O)c1cc(F)ccc1Cl,test_scaffolds
Cc1ccc(N(CCC#N)C(=O)C2CC2c2cnn(C)c2)cc1,test_scaffolds
Cc1ccc(OCC(C)NC(=O)NCCc2nc(C)no2)cc1,test_scaffolds
Cc1nnc2ccc(N3CCN(CC(=O)NCC4CC4)CC3)nn12,test_scaffolds
O=C1CC(c2ccccc2)N(c2ncnc3ccccc23)CCN1,test_scaffolds
CC(C)n1ncc2cc(C(=O)N3CCCC3c3cnn(C)c3)cnc21,test_scaffolds
OC(CN1CCN(CCOc2ccc(F)cc2)CC1)c1ccccc1,test_scaffolds
CN(CCn1cccn1)C(=O)c1cc(Cl)c2c(c1)OCCO2,test_scaffolds
OC(CN1CCN(CCOc2cccc(F)c2)CC1)c1ccccc1,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2CCCC(C)C2)cc1F,test_scaffolds
CC(C)(C(=O)NCc1nccs1)c1cccc(C(F)(F)F)c1,test_scaffolds
COc1ccc(-n2cnnc2SC(C)C(=O)NC(C)(C)C)cn1,test_scaffolds
Cc1cnc(CN2CCN(CC(O)c3ccccc3)CC2)cn1,test_scaffolds
Cc1ccc(N2CCCN(C(=O)C(C)c3cc(C)oc3C)CC2)nn1,test_scaffolds
CCOc1ccccc1C(=O)N1CCCN(c2ccc(C)nn2)CC1,test_scaffolds
C=CCNc1nc(-c2ccc(OC)c(OC)c2)c(C)s1,test_scaffolds
Cc1ccccc1OCCN1CCN(CC(O)c2ccco2)CC1,test_scaffolds
CCc1nc(-c2ccc(OC)c(OC)c2)c(C)s1,test_scaffolds
CCOc1ccc(C(=O)N2CCCC2c2cnn(C)c2)cn1,test_scaffolds
COc1ccc2oc(C)c(C(=O)Nc3cccc(S(C)=O)c3)c2c1,test_scaffolds
OC(CN1CCN(CCOc2ccccc2)CC1)c1ccco1,test_scaffolds
COC(=O)N1CCCC(NC(=O)Nc2ccccc2OC(F)F)C1,test_scaffolds
Cc1ccccc1C(=O)NCC(Cc1ccccc1Cl)C(N)=O,test_scaffolds
Cc1csc(CNC(=O)NCc2ccc(C#N)cc2F)n1,test_scaffolds
CC(O)c1ccc(CNC(=O)Cc2c[nH]c3ccccc23)cc1,test_scaffolds
COc1ccc(Cl)c2c1N(C(=O)CCc1nccs1)CCC2,test_scaffolds
Cc1cccc(N(CCC(N)=O)C(=O)c2cccc3c2OCCO3)c1,test_scaffolds
COCC(=O)N1CCN(Cc2cn3cccc(C(=O)OC)c3n2)CC1,test_scaffolds
CCOC1CCN(C(=O)C2(Sc3ccccc3)CCCC2)CC1,test_scaffolds
CCn1ccnc1CN1CCCN(C(=O)c2cc(C)no2)CC1,test_scaffolds
CCn1ccnc1CN1CCCN(C(=O)CC(C)n2cccc2)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c(=O)n1C,test_scaffolds
CN1CC(NC(=O)Nc2ccc(Cl)cc2Cl)CC1=O,test_scaffolds
COC(=O)c1ccc(CNC(=O)NCc2ccc(C#N)cc2F)cc1,test_scaffolds
COCCN(Cc1ccc(F)cc1Cl)C(=O)C1CC1,test_scaffolds
COc1cc(C(=O)N2CCCS2(=O)=O)ccc1OC(C)C,test_scaffolds
COc1ccccc1CN1CCN(C(=O)CC(F)(F)F)CC1,test_scaffolds
CC(C)(C)C(O)CN1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
CS(=O)(=O)N(CCn1cccn1)c1ccccc1Br,test_scaffolds
CC(O)CN1CCN(C(C)c2nnc(-c3ccccc3)o2)CC1,test_scaffolds
CC(O)CN1CCN(C(C)c2cccc(F)c2)CC1,test_scaffolds
CC(C)(C)C(O)CN1CCN(C(C(N)=O)c2ccc(F)cc2)CC1,test_scaffolds
CC(C)CN(C)c1ccc(C(=O)N2CCCC2c2cnn(C)c2)cn1,test_scaffolds
N#Cc1ccccc1OCCN1CCN(CC(O)c2ccco2)CC1,test_scaffolds
Cn1cc(C2CCCN2C(=O)CCc2c[nH]c3ccccc23)cn1,test_scaffolds
CN(CC1CC1)C(=O)CN1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
Cn1cc(C2CCCN2C(=O)Cc2ccc3ccccc3c2)cn1,test_scaffolds
N#Cc1ccc(OCCN2CCN(CC(O)c3ccco3)CC2)cc1,test_scaffolds
COc1ccc2oc(C(=O)Nc3cccc(-c4nc[nH]n4)c3)c(C)c2c1,test_scaffolds
N#Cc1cccc(OCCN2CCN(CC(O)c3ccco3)CC2)c1,test_scaffolds
CC1CC1C(=O)NCCC(=O)Nc1ccnn1-c1cccc(Cl)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)NC2CCN(c3ccccc3)C2)c1,test_scaffolds
CCn1c(C2NC(N)=Nc3nc4ccccc4n32)nc2ccccc21,test_scaffolds
CCCN1C(=O)c2ccc(Cl)cc2NC1c1ncc[nH]1,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)NC(CO)Cc2ccccc2)c1,test_scaffolds
N#CC(NC(=O)CCC1Cc2ccccc2NC1=O)c1ccsc1,test_scaffolds
CCC(C)(NC(=O)c1cccc(N2CCNC2=O)c1)c1ccccc1,test_scaffolds
O=C(CNC(c1ccc(F)cc1)C1CCC1)N1CCOCC1,test_scaffolds
O=C(c1cc(C2CC2)nc2ccccc12)N1CCCC1Cn1cccn1,test_scaffolds
O=C(CCc1ccccn1)NCc1ccc(Br)c(F)c1,test_scaffolds
O=C(NCc1ccc(Cn2cncn2)cc1)c1cnn2ccccc12,test_scaffolds
CC(c1ccc(F)cc1F)N1CCN(c2nccnc2C#N)CC1,test_scaffolds
Cc1cc(N2CCn3c(nnc3C(C)C)C2)n2ncnc2n1,test_scaffolds
CN(Cc1ccncc1)S(=O)(=O)Cc1ccc(Cl)c(Cl)c1,test_scaffolds
OC1(CNc2nccc(C(F)(F)F)n2)CCOCC1,test_scaffolds
COc1cccc(C(C)N2CCN(S(C)(=O)=O)CC2)c1,test_scaffolds
CCc1cccc2c1N(C(=O)c1cccc(S(C)(=O)=O)c1)CCC2,test_scaffolds
CCN1CC(C(=O)NC2CCCOc3ccccc32)CC1=O,test_scaffolds
CCc1nnc2n1CCN(C(=O)Cc1cnn(-c3ccccc3)n1)C2,test_scaffolds
Cc1ccc(C(=O)N2CCN(CCS(=O)c3ccccc3)CC2)o1,test_scaffolds
CC(C)(C)C(O)CN1CCN(C2CCOC2=O)CC1,test_scaffolds
CC(O)CN1CCN(Cc2nc(-c3cccnc3)no2)CC1,test_scaffolds
COc1ccccc1CCNC(=O)N1CCC(N2CCCC2=O)CC1,test_scaffolds
COc1cc(C)nc(N2CCN(C(=O)C3CC(=O)N(C)C3)CC2)n1,test_scaffolds
COc1cc(C)nc(N2CCN(C(=O)CCc3cccs3)CC2)n1,test_scaffolds
COc1cc(C)nc(N2CCN(C(=O)c3cnc(C)cn3)CC2)n1,test_scaffolds
N#Cc1c(F)cccc1N1CCCC(Cn2cncn2)C1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1cccc(OCC(F)F)c1,test_scaffolds
Cn1c(N2CCCC(Cn3cncn3)C2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
CN(C(=O)c1ncccc1OCc1ccncc1)c1ccc(F)cc1,test_scaffolds
COc1ccccc1C1CC1NC(=O)Cc1ccccc1F,test_scaffolds
CNC(=O)c1ccc(CNC(=O)C(C)(C)c2ccccc2F)cc1,test_scaffolds
C=CCNC(=O)NCC(=O)Nc1cccc2cccnc12,test_scaffolds
COc1ccccc1C1CC1NC(=O)c1n[nH]c(=O)[nH]1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)Nc2cccc(F)c2F)c1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(C)[nH]c2C(=O)OC)c1C,test_scaffolds
C#Cc1cccc(NC(=O)NCCOc2cccc(NC(C)=O)c2)c1,test_scaffolds
CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1cn[nH]c1,test_scaffolds
O=C(COc1cc(F)ccc1F)N1CCCC(C(F)(F)F)C1,test_scaffolds
CC(C)Cc1cc(C(=O)N(Cc2cccnc2)C(C)C)[nH]n1,test_scaffolds
CC(NC(=O)N(C)Cc1ccncc1)C(=O)N1CCc2ccccc21,test_scaffolds
CC(=O)N1CCCN(C(=O)NCc2csc(C(C)(C)C)n2)CC1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)C1(Sc2ccccc2)CCCC1,test_scaffolds
CC(=O)N1CCC(NC(=O)N2CCN(C)c3ccccc3C2)CC1,test_scaffolds
Cc1cc(NCCCc2nccs2)n2nc(C(F)(F)F)nc2n1,test_scaffolds
NC(=O)c1ccccc1NC(=O)c1nc(C2CC2)n(-c2ccccc2)n1,test_scaffolds
O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)c1cc(Cl)c[nH]1,test_scaffolds
COc1ccc(C(=O)Nc2ccn(CCc3ccncc3)n2)cc1,test_scaffolds
CCC(C(=O)Nc1ccn(CCN2CCOCC2)n1)c1ccccc1,test_scaffolds
N#CCCN(CC1CC1)S(=O)(=O)c1cccc(F)c1,test_scaffolds
Cc1nc(C)c(C(=O)NCCc2coc(-c3ccc(F)cc3)n2)s1,test_scaffolds
O=C(NCCc1nnc2ccccn12)NC(c1ccccc1)C1CCC1,test_scaffolds
N#Cc1ccc(CN2CCc3ccccc3C2C(N)=O)cc1,test_scaffolds
O=C(Nc1ccc(OCc2noc(C3CC3)n2)cc1)C1CC=CCC1,test_scaffolds
Cc1nnc2n1CCN(CC(=O)N1CCOC(C)C1)C2,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)Cc3n[nH]c4ccccc34)C2)n1,test_scaffolds
CCS(=O)(=O)N(C)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
Cc1cc(C(=O)NCCCC(N)=O)sc1-c1ccc(F)cc1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccc(C(N)=O)c(Cl)c2)c1C,test_scaffolds
CSc1nnc(COc2nnc3ccccn23)s1,test_scaffolds
Cc1ccc(C(=O)NC(C)c2nc(-c3cccnc3)cs2)c(C)c1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccccc1SCC(N)=O,test_scaffolds
O=S(=O)(CCc1ccccc1Cl)c1ccccn1,test_scaffolds
CCCn1nc(C(=O)N2CCCCC2C(N)=O)ccc1=O,test_scaffolds
CCCCn1nc(C(=O)N2CCCCC2C(N)=O)ccc1=O,test_scaffolds
O=C(CCn1cncn1)NC(c1ccccc1)c1ccncc1,test_scaffolds
CCN(CCCNC(=O)C1CCC(=O)N1)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)OCc2ccc(-n3nc(C)cc3C)cc2)cn1,test_scaffolds
Cn1cccc1C1CCCCCN1C(=O)CCc1ccco1,test_scaffolds
CC(C)C(=O)NCCNC(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
CC(C)(C)C(=O)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
Cc1ccoc1C(=O)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
CCCC(C)C(=O)N1CCN(C(C#N)c2ccc(OC)cc2)CC1,test_scaffolds
COc1ccc(C(C#N)N2CCN(C(=O)c3occc3C)CC2)cc1,test_scaffolds
COCCNC(=O)CNC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
COc1ccc(NC(=O)c2ccc(=O)n(C)c2)cc1Cc1ccccc1,test_scaffolds
Cn1nc(C(C)(C)C)cc1C(=O)Nc1nc(CC(N)=O)cs1,test_scaffolds
Cc1cccc(OCCNC(=O)c2cccn2C)c1,test_scaffolds
CCNC(=O)CNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
O=C(Cc1cccc2ccccc12)NCC(=O)Nc1nccs1,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)N(C)CCC#N,test_scaffolds
Cc1noc(C)c1C(=O)N(CCc1ccccc1)Cc1ccncc1,test_scaffolds
COc1ccc(C(=O)N2CCCC(n3cccn3)C2)cc1OCCO,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)CCN2CCCC2Cn2cncn2)c1,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1ccc(-n3cccc3)cc1)C2,test_scaffolds
Cc1cc(-n2cccc2)ccc1C(=O)N1CCn2c(C)nnc2C1,test_scaffolds
CC1CC(N2CCN(CC(O)C(C)(C)C)CC2)C(=O)O1,test_scaffolds
CCN1CC(C(=O)N2CCN(c3nc(C)cc(OC)n3)CC2)CC1=O,test_scaffolds
CC(O)CN1CCN(C(C)c2ccc(F)c(F)c2)CC1,test_scaffolds
COc1cc(C)nc(N2CCN(C(=O)c3ccsc3)CC2)n1,test_scaffolds
COc1ccc(-c2nnc(CN3CCN(CC(C)O)CC3)o2)cc1,test_scaffolds
Cc1ccc2oc(=O)n(Cc3cc(=O)n4ccccc4n3)c2c1,test_scaffolds
COc1cccc(CS(=O)(=O)N(C)CC(=O)NC2CC2)c1,test_scaffolds
CC(C)(C)OCc1cccc(CNC(=O)NC2CCCCNC2=O)c1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)Nc2cc(C)ccc2F)c1,test_scaffolds
CC(C)c1nc2c(n1C)CCN(CC1CCCCO1)C2,test_scaffolds
c1ccc(-c2nccc(NCc3nccs3)n2)cc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N1Cc2ccccc2-c2ccccc2C1,test_scaffolds
COC(=O)CN1CCN(C(C)c2ccccc2OC)CC1,test_scaffolds
CC(C(=O)N1CCC(Cc2ccc(F)cc2)CC1)n1cncn1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)Nc2cccc(C#N)c2)c1,test_scaffolds
CC(OCC1CCCO1)C(=O)NC(C)c1ccc(C(F)(F)F)cc1,test_scaffolds
COC(=O)c1cc(C(C)C)ccc1NC(=O)CCn1cncn1,test_scaffolds
CC(C)c1noc(-c2ccc(NC(=O)c3ccccn3)cc2)n1,test_scaffolds
O=S(=O)(CCN1CCCC1Cn1cncn1)c1ccccc1,test_scaffolds
CN1CCOC(CNCc2ccccc2N2CCOCC2)C1,test_scaffolds
CCc1nn(CC(O)c2cccc(F)c2)c(=O)c(C#N)c1CC,test_scaffolds
O=C(NCc1ccccc1)c1occc1CN1C(=O)Cc2ccccc21,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)NCc1nc(C(C)(C)C)cs1,test_scaffolds
COc1cccc(C(C)N2CCN(C(=O)NC(C)C)CC2)c1,test_scaffolds
CN1CC(NC(=O)Nc2ccccc2SCC(F)(F)F)CC1=O,test_scaffolds
COC(=O)c1c(C)nn(CC(=O)N2CCOCC2)c1C,test_scaffolds
CCC(O)CN1CCN(C(=O)c2ccoc2C)CC1,test_scaffolds
NC(=O)NCC1CCCCN1C(=O)COc1ccccc1,test_scaffolds
CCn1c(Cn2cnc(C#N)n2)nc2c(F)cccc21,test_scaffolds
COCC(=O)N1CCN(C(C)c2ccc(OC)c(Cl)c2)CC1,test_scaffolds
CC(NC(=O)NCC(=O)N1CCc2ccccc2C1)c1ccncc1,test_scaffolds
COc1ccc(C(C)=O)cc1CN1CCc2ccccc2C1C(N)=O,test_scaffolds
CCCN(CC1CCCCO1)S(=O)(=O)c1c(C)nn(C)c1C,test_scaffolds
Cc1noc(CCNC(=O)NCCc2cccc(Cl)c2Cl)n1,test_scaffolds
Cc1noc(C)c1NC(=O)NCC1(c2ccccc2)CCOCC1,test_scaffolds
Cc1nc(-c2ccc(S(=O)(=O)NC3CCCCNC3=O)cc2)co1,test_scaffolds
O=C(CNC(=O)c1ccccc1)NCc1nc(-c2ccco2)n[nH]1,test_scaffolds
Cc1oc(-c2cccs2)nc1CN1CC(C(N)=O)c2ccccc21,test_scaffolds
CCC(C)(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccccc1,test_scaffolds
CCNC(=O)Nc1cccc(NC(=O)NCCc2ccc(F)cc2)c1,test_scaffolds
O=C(C1COc2ccccc2O1)N1CCC(Nc2cccnn2)CC1,test_scaffolds
O=C(c1cccc2c1OCO2)N1CCC(Nc2cccnn2)CC1,test_scaffolds
O=C(c1cc(-c2ccco2)[nH]n1)N1CCC(Nc2cccnn2)CC1,test_scaffolds
O=C(c1ccc(Oc2nccc(C(F)(F)F)n2)cc1)N1CCCC1,test_scaffolds
CC(c1nc(C2CC2)no1)N1CCN(CC(O)Cn2cccn2)CC1,test_scaffolds
Cc1cccn2cc(CC(=O)N3CCCC3c3cnn(C)c3)nc12,test_scaffolds
O=C(c1sccc1C1CC1)N1CCC(Nc2cccnn2)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)s1,test_scaffolds
O=C(c1cnn(-c2ccccc2)n1)N1CCC(Nc2cccnn2)CC1,test_scaffolds
Cc1ccc(N2CCCN(C(=O)C3(C#N)CCCCC3)CC2)nn1,test_scaffolds
Cc1nnc2n1CCN(c1nc3ccccc3o1)C2,test_scaffolds
Cc1ccc(C2CC2C(=O)N2CCC(Nc3cccnn3)CC2)s1,test_scaffolds
O=C(c1csc2c1CCCC2)N1CCC(Nc2cccnn2)CC1,test_scaffolds
O=C(CCc1ccsc1)N1CCC(Nc2cccnn2)CC1,test_scaffolds
O=C(c1ccn(-c2ccccc2)n1)N1CCC(Nc2cccnn2)CC1,test_scaffolds
O=C(NCc1noc(-c2ccccc2)n1)c1ccc(NC2CC2)nc1,test_scaffolds
COc1ccc2c(c1)CCCN2C(=O)CN1CCN(CCO)CC1,test_scaffolds
CC(c1ccc(F)c(Cl)c1)N1CCN(CCO)CC1,test_scaffolds
CCOCCN1CCN(C(C(N)=O)c2ccc(F)cc2)CC1,test_scaffolds
Cc1noc(C)c1C(C)C(=O)N1CCC(Nc2cccnn2)CC1,test_scaffolds
O=C(c1cc(-c2ccco2)[nH]n1)N1CCCCC1Cn1cccn1,test_scaffolds
O=C(NC1CCCC1)NC1CCN(c2ccccc2)C1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NC(C)c1nc(C(C)(C)C)cs1,test_scaffolds
CCn1ccnc1CN1CCCN(C(=O)C2(C#N)CCCCC2)CC1,test_scaffolds
CCn1ccnc1CN1CCCN(C(=O)C2CCCO2)CC1,test_scaffolds
CCC(CC)NC(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
O=C(NCCc1ccco1)NC(c1ccccc1)c1ccncc1,test_scaffolds
CC(Cc1ccc2ccccc2c1)NC(=O)N1CCC(C(N)=O)CC1,test_scaffolds
C#CCN1CCC(C(=O)NCC2CCCN2C(=O)OC(C)(C)C)CC1,test_scaffolds
Cc1cnc(C(=O)N(C)C(c2cccc(F)c2)c2ccccn2)cn1,test_scaffolds
O=C(NCC(O)c1cccc(F)c1)C1(c2ccccc2)CC1,test_scaffolds
CS(=O)(=O)c1ccc(Sc2cccs2)c(S(C)(=O)=O)c1,test_scaffolds
O=C(NCCc1cccnc1)c1n[nH]c2ccc(Br)cc12,test_scaffolds
COc1cc(F)cc2sc(NC(=O)c3ccnc(F)c3)nc12,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N2CC(C(N)=O)c3ccccc32)c1,test_scaffolds
COc1ccc(NC(=O)NCCc2cccc(C(N)=O)c2)cc1C,test_scaffolds
NC(=O)NCc1ccc(C(=O)N(C2CC2)C2CCc3ccccc32)cc1,test_scaffolds
O=C(Nc1ccc(-n2cccn2)nc1)NC1c2ccccc2CC1O,test_scaffolds
Cc1ccc(NC(=O)NCCNC(=O)c2ccccc2)c2[nH]ncc12,test_scaffolds
CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc(-n2cccn2)c(F)c1,test_scaffolds
O=C(NCCc1nccn1C(F)F)Nc1cccc(N2CCCC2)c1,test_scaffolds
Cc1cc(CS(=O)(=O)N2CCN(Cc3ccccn3)CC2)no1,test_scaffolds
Cc1c(C(=O)N(C)CCN2CCOCC2)oc2ccccc12,test_scaffolds
CC(C)(C(=O)Nc1ccn(Cc2ccncc2)n1)c1ccc(F)cc1,test_scaffolds
CN(Cc1ccccn1)C(=O)C(OC1CCCC1)c1ccccc1,test_scaffolds
Cc1nc(-c2ccco2)ccc1C(=O)Nc1ccccc1-n1cncn1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3cc(C(C)C)[nH]n3)n[nH]2)cc1,test_scaffolds
COC(=O)C1Cc2ccccc2N1C(=O)c1cc(=O)c2ccccc2o1,test_scaffolds
CN1CCN(C(=O)c2cccnc2-n2cncn2)Cc2ccccc21,test_scaffolds
COC(=O)C1Cc2ccccc2N1C(=O)Cn1nc(C)cc1C,test_scaffolds
COC(=O)C(c1cccc(Cl)c1)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
COc1ccc(-c2nsc(NC(=O)C3CCOC3)n2)cc1,test_scaffolds
Cc1noc(CCNC(=O)NCCc2ccccc2C(F)(F)F)n1,test_scaffolds
Cc1nn(C)c2sc(C(=O)OCCOCC(F)(F)F)cc12,test_scaffolds
O=C(c1ccc(-n2cccn2)c(F)c1)N1CCN(CC(F)F)CC1,test_scaffolds
CCC1CN(Cc2noc(-c3ccc(Cl)cc3)n2)CCO1,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1ccccc1SCC(F)(F)F,test_scaffolds
Cc1cnn(C2CN(C(C(=O)NC3CC3)c3ccccc3)C2)c1,test_scaffolds
CC(C)c1nnc2n1CCN(c1nn3cc(C(C)(C)C)nc3s1)C2,test_scaffolds
Cc1nnc2n1CCN(CCC(=O)NC1CCCc3ccccc31)C2,test_scaffolds
Cc1cccc(CCNC(=O)Nc2cccc(Cn3cncn3)c2)c1,test_scaffolds
C#Cc1cccc(N(Cc2ccco2)C(=O)CCc2cnn(C)c2)c1,test_scaffolds
CC(=O)N1CCN(C(=O)CNC(c2ccc(F)cc2)C2CCC2)CC1,test_scaffolds
Cc1cc(OCc2cccc(F)c2)ccc1NC(=O)c1cnn(C)c1,test_scaffolds
COC(C(=O)NCc1nc(C(C)(C)C)cs1)c1ccccc1,test_scaffolds
O=C(OCCOCC(F)(F)F)c1ccc2ccccc2n1,test_scaffolds
CC(C)(C)c1ncc(NC(=O)N2CCC(C(=O)NC3CC3)CC2)cn1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)c3cccc(F)c3F)cn2)n1,test_scaffolds
CCc1nc(CCNC(=O)NCc2ccc(C)nc2)sc1C,test_scaffolds
Cc1cc(OCc2coc(-c3ccccc3)n2)nnc1C,test_scaffolds
CCc1nn(CC(O)c2ccc(F)cc2)c(=O)c(C#N)c1CC,test_scaffolds
Cc1ccc2nc(C)c(C(=O)OCCOCC(F)(F)F)cc2c1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(NS(=O)(=O)c3ccccc3)C2)o1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cc(S(C)(=O)=O)ccc1C,test_scaffolds
COc1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)n1,test_scaffolds
CN(CCN1CCOCC1)C(=O)CCc1nc2ccccc2[nH]1,test_scaffolds
CC(C)(C(=O)NC1CCCc2[nH]c(=O)ccc21)c1ccccc1Cl,test_scaffolds
O=S(=O)(c1cccnc1)N1CCN(Cc2ccno2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(F)cc2C(=O)OC)CC1,test_scaffolds
COCCN(Cc1ccccn1)C(=O)c1ccc2nccn2c1,test_scaffolds
COC(=O)N1CCCC(NC(=O)Nc2cccc(COC(C)C)c2)C1,test_scaffolds
COC1CCCC1OC(=O)CN(C)C(=O)c1cccs1,test_scaffolds
COC1CCCC1OC(=O)C1CC(=O)N(C(C)C)C1,test_scaffolds
COc1ccnc(N2CCN(CC(O)CN3CCOCC3)CC2)n1,test_scaffolds
COC1CCCC1OC(=O)C(C)c1ccc2c(c1)OCCO2,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2CCCCC2C)cc1F,test_scaffolds
O=C(Oc1ccccc1)N1CCN(CCCO)CC1,test_scaffolds
COC1CCCC1OC(=O)CCc1nc(C)c(-c2ccccc2)o1,test_scaffolds
CN(CCC(=O)N(Cc1cccnc1)C1CC1)c1ccccc1,test_scaffolds
Cc1ccc(C)n1-c1c(C(=O)OCc2nccn2C(F)F)cnn1C,test_scaffolds
O=c1cc(Cn2cc(Br)cn2)nc2ccccn12,test_scaffolds
COC(=O)c1cccc(CS(=O)(=O)N(C)Cc2ccncc2)c1,test_scaffolds
O=c1onc(-c2cccnc2)n1Cc1nc2ccccc2o1,test_scaffolds
COC1CCCC1OC(=O)C1CC(=O)N(CC(F)(F)F)C1,test_scaffolds
COC1CCCC1OC(=O)CCc1ncc(-c2ccccc2)o1,test_scaffolds
CC(C)c1n[nH]c(C(=O)N2CCCCC2)c1Br,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)NC(C2CC2)C2CC2)s1,test_scaffolds
COC1CCCC1OC(=O)CCc1nc(-c2cccs2)no1,test_scaffolds
COC1CCCC1OC(=O)CCNC(=O)c1ccsc1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)c3cc4c(cc3O)OCO4)cc12,test_scaffolds
COC1CCCC1OC(=O)Cn1cnc2c(cnn2C)c1=O,test_scaffolds
CC(=O)N1CCCc2cc(NC(=O)NCC3CCCO3)ccc21,test_scaffolds
CC(C)CCNC(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
CCCN(CC1CCCCO1)C(=O)c1cccc(N2CCCC2=O)c1,test_scaffolds
COC1CCCC1OC(=O)c1oc2c(c1C)C(=O)CC(C)(C)C2,test_scaffolds
Cn1c(SCc2cn3ccsc3n2)nc2ccccc2c1=O,test_scaffolds
O=C(NCc1nnc2n1CCCC2)N1CCC2(CCCCC2)CC1,test_scaffolds
COC1CCCC1OC(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
COC1CCCC1OC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
Cc1oc(-c2ccco2)nc1CSc1nc(-c2cccnc2)n[nH]1,test_scaffolds
COCCNC(=O)NCc1cccc(NC(=O)NC2CC2)c1,test_scaffolds
COC(=O)c1cccn1C1CCN(C(=O)CCc2cnn(C)c2)CC1,test_scaffolds
CCn1c(COc2cccc(S(C)(=O)=O)c2)nc2c(F)cccc21,test_scaffolds
Cc1cc(C)n(C2CN(CCCS(=O)(=O)c3ccccc3)C2)n1,test_scaffolds
COC1CCCC1OC(=O)CCc1ncc(-c2ccccc2F)o1,test_scaffolds
NC(=O)CC1CCN(C(=O)NC(c2ccccc2)C2CCC2)CC1,test_scaffolds
COC1CCCC1OC(=O)Cc1c(C)nc(C)[nH]c1=O,test_scaffolds
COC1CCCC1OC(=O)CCn1c(=O)oc2ccccc21,test_scaffolds
COc1ccc(C2CCCN2C(=O)CN2CCN(CCO)CC2)cc1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cccc(NC(=O)OC)c1,test_scaffolds
C=CCOC(C)C(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
COC1CCCC1OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1,test_scaffolds
COc1cc(CN(C)C(=O)NCc2ccnc(C)n2)ccc1SC,test_scaffolds
COC1CCCC1OC(=O)c1cc(-c2ccco2)nc2onc(C)c12,test_scaffolds
CCCc1cc(C(=O)OC2CCCC2OC)[nH]n1,test_scaffolds
CN(Cc1ccncc1)C(=O)NCC(=O)N1CCc2ccccc2C1,test_scaffolds
NC(=O)C(c1ccccc1)N1CCCC(c2nc3ccccc3[nH]2)C1,test_scaffolds
CN(CCN1CCOCC1)C(=O)c1cnc2ccccc2n1,test_scaffolds
CCc1nc(CNC(=O)c2sc(-c3ccccn3)nc2C)cs1,test_scaffolds
COC1CCCC1OC(=O)c1ccc(N2CCCCC2=O)cc1,test_scaffolds
CC(=O)NCCC(=O)C(C#N)c1nc(-c2c(F)cccc2F)cs1,test_scaffolds
CCn1c(=O)[nH]c2cc(C(=O)OC3CCCC3OC)ccc2c1=O,test_scaffolds
COc1ccc(CNC(=O)NC(C)(CO)c2ccccc2)cc1OC,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NC2CCCCc3ccccc32)o1,test_scaffolds
CCn1nc(C)cc1C(=O)OC1CCCC1OC,test_scaffolds
CC(=O)N1CCCC1C1CCCN1c1nc2ccccc2s1,test_scaffolds
COC1CCCC1OC(=O)Cc1nc2nc(C)cc(C)n2n1,test_scaffolds
COc1cc(C(=O)N2CCC(c3nncn3C(C)C)CC2)ccc1C,test_scaffolds
COC1CCCC1OC(=O)C(C)NC(=O)c1cccs1,test_scaffolds
COc1ccc(OC)c(CNCC2CN(C3CC3)CCO2)c1,test_scaffolds
Cc1ccc(OCC(=O)NCC2CN3CCCC3CO2)cc1,test_scaffolds
Cc1ccc(NC(=O)NC(C)C(C)n2cncn2)cc1Cl,test_scaffolds
Cn1cc(C2CCCN2C(=O)Cn2cnc3ccccc3c2=O)cn1,test_scaffolds
CCN1CCN(CC(=O)Nc2cc(C)no2)c2ccccc21,test_scaffolds
CC(COc1cccc(F)c1)OC(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
CC(C(=O)NCC1(c2ccc(Cl)cc2)CCC1)n1cncn1,test_scaffolds
O=C(CN(Cc1ccco1)c1ccccc1)NCC(F)(F)F,test_scaffolds
Cc1noc(CCNC(=O)Nc2cc(N3CCOC3=O)ccc2F)n1,test_scaffolds
COc1cccc2c1OCC(NC(=O)NCCc1ccccn1)C2,test_scaffolds
O=C1C(N2CCN(c3nccs3)CC2)CCN1c1ccccc1F,test_scaffolds
C#CCOc1ccc(N(C)C(=O)CCNC(=O)c2ccsc2)cc1,test_scaffolds
Cc1occc1C(=O)NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1,test_scaffolds
O=C(Nc1ccccn1)C1CCN(c2snc3ccccc23)CC1,test_scaffolds
CSc1ccccc1NC(=O)NC1CCCNC1=O,test_scaffolds
O=C(COc1cccc(F)c1)N1CCN(C(=O)c2c[nH]c(=O)[nH]2)CC1,test_scaffolds
N#Cc1ccc(CNCCc2cc(Cl)c3c(c2)OCCO3)cc1,test_scaffolds
COCC(=O)Nc1nc(-c2cccc(Br)c2)cs1,test_scaffolds
COC(=O)CC(NC(=O)Cc1ccccc1F)c1ccc(Cl)cc1,test_scaffolds
CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O,test_scaffolds
CC1CC1C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O,test_scaffolds
Cc1ccc[nH]c1=NS(=O)(=O)C1CS(=O)(=O)c2ccccc21,test_scaffolds
Cc1ccc(=NS(=O)(=O)C2CS(=O)(=O)c3ccccc32)[nH]c1,test_scaffolds
Cc1ccc(=NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)[nH]c1,test_scaffolds
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc[nH]c1=O,test_scaffolds
Cc1nc(CC(=O)NCC2CN(Cc3ccccc3)CCO2)cs1,test_scaffolds
Cc1c(NC(=O)NC2CCC(O)CC2)cccc1OCC(F)(F)F,test_scaffolds
Cc1c(NC(=O)NCC2CCCO2)cccc1OCC(F)(F)F,test_scaffolds
Cc1c(NC(=O)NC(C)C2CCCO2)cccc1OCC(F)(F)F,test_scaffolds
Cc1nc(CC(=O)NCCCN(C)c2ccccc2)cs1,test_scaffolds
O=C(Nc1cc(Cl)ccc1O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccccc1C(F)(F)F,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccccc1OC(F)F,test_scaffolds
Cc1ccc(O)c(C(=O)NCCC(=O)N2CCCC2)c1,test_scaffolds
Cc1cc(C(=O)NC(CN2CCCCCC2=O)c2ccccc2)on1,test_scaffolds
CCc1c(C(=O)COc2ccc(C)nc2)[nH]c(C)c1C(C)=O,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(C(C#N)C(=O)C2CCCC2)nc1,test_scaffolds
CNC(=O)Cc1ccccc1NC(=O)NC1CCCN(C(=O)OC)C1,test_scaffolds
Cc1c(C(=O)NCCc2nncn2C2CC2)sc2cccc(F)c12,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2ccc(C)c(C)c2)CC1,test_scaffolds
O=C(NCCc1ccn(-c2ccccc2)n1)N1CCC1,test_scaffolds
CCOC(=O)C1(NC(=O)COC2CCCC2)Cc2ccccc2C1,test_scaffolds
CCCC(=O)NCC1CCCN(C(=O)COc2ccc(C)cc2)C1,test_scaffolds
COc1cccc(Cc2nnc(NC(=O)NCC3CC3)s2)c1,test_scaffolds
Cc1ccsc1CNC(=O)NC(c1ccccc1)c1ccncc1,test_scaffolds
CC(C)(C)CC(=O)N1CCN(Cc2noc(-c3cccs3)n2)CC1,test_scaffolds
O=C(NCCNC(=O)c1ccc(F)cc1)NCCc1cccnc1,test_scaffolds
CC(C)NC(=O)NCC(=O)Nc1cccc2cccnc12,test_scaffolds
COc1ccccc1CC(=O)NC(C#N)c1c(F)cccc1Cl,test_scaffolds
CSc1ccsc1C(=O)NCCNc1cccc(F)c1C#N,test_scaffolds
Cc1cccc(C2(C(=O)NC(C)C(=O)N(C)C)CCCC2)c1,test_scaffolds
O=C(Cc1c[nH]c2cc(F)ccc12)NCCNC(=O)C1CCCCC1,test_scaffolds
O=C(NCCS(=O)c1ccccc1)NCc1ccc(Cl)cc1,test_scaffolds
Cn1c(SCC(=O)NCc2cccnc2)nc2sccc2c1=O,test_scaffolds
O=C(Nc1ccc(F)cc1)c1cc(F)ccc1N1CCOCC1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N(CCC#N)Cc3ccccn3)cc2c1,test_scaffolds
CCCCNC(=O)Cc1noc(C2CCCN(C(=O)C3CC3)C2)n1,test_scaffolds
Cc1nc(C)n(CC2CCCN(c3cccc(F)c3C#N)C2)n1,test_scaffolds
Cc1nc(C)n(CC2CCCN(c3ncnc4ccccc34)C2)n1,test_scaffolds
COc1ccc(CNCC2CN(C3CC3)CCO2)cc1F,test_scaffolds
NC(=O)c1ccn(-c2ccccc2NC(=O)c2ccccc2Cl)n1,test_scaffolds
Cc1ccc(C)c(C(=O)NCCc2nc(-c3ccccn3)cs2)c1,test_scaffolds
Cc1noc(C)c1CC(=O)NS(=O)(=O)N1CCc2ccccc2C1,test_scaffolds
CC(Cn1cncn1)NS(=O)(=O)c1cnn(-c2ccccc2)c1,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1F,test_scaffolds
Cc1ccc(NC(=O)NC2CC2)cc1OCC(F)F,test_scaffolds
COC(=O)C(c1cccc(Cl)c1)N1CCN(C(C)=O)CC1,test_scaffolds
Cc1cc2nnc(SCc3nnc(-c4occc4C)o3)n2c(C)n1,test_scaffolds
CC(c1ccccc1)C(CO)NC(=O)Nc1cccc(C#N)c1,test_scaffolds
Cc1ncsc1CCSc1nnc(NCc2ccco2)s1,test_scaffolds
Cc1noc(CN2CCN(c3snc4ccccc34)CC2)n1,test_scaffolds
COCCN(C(=O)c1oc2ccc(Cl)cc2c1C)c1ccncc1,test_scaffolds
O=C(CC1C=CCC1)Nc1ccccc1NCC(=O)N1CCCCC1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCCc2nc(C(C)(C)C)cs2)c1,test_scaffolds
Cn1cc(-c2ncc(C(=O)N3CCN(CC(F)F)CC3)s2)cn1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3noc(C4CC4)n3)CC2)cn1,test_scaffolds
COC(C)(C(=O)NC(C)c1ccc(C#N)cc1)c1ccccc1,test_scaffolds
Cc1ccnc(NC(=O)CN(C)C(=O)c2sccc2C2CC2)c1,test_scaffolds
O=C(NCCc1nc2c(s1)CCCC2)Nc1ccncc1,test_scaffolds
CCCC(=O)NCC1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
C=CCNC(=O)N1CCN(C(C)c2ccccc2OC)CC1,test_scaffolds
CC(C)c1noc(CN2CCN(Cc3nc(C(C)C)no3)C(C)C2)n1,test_scaffolds
CCn1cnnc1CNC(=O)NCC1(c2cccc(C)c2)CCCC1,test_scaffolds
COCCn1cc(NC(=O)Nc2ccc(C)cc2Cl)cn1,test_scaffolds
CC(O)CN1CCN(c2ncnc3[nH]ccc23)CC1,test_scaffolds
CCc1ccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)s1,test_scaffolds
CCc1noc(CN2CCN(Cc3nc(CC)no3)C(C)C2)n1,test_scaffolds
Cc1nn(C)c(NC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)c1C,test_scaffolds
COC1CCCN(C(=O)NCc2ccc(Oc3ccccc3)nc2)C1,test_scaffolds
Cc1nc(C(=O)Nc2ccccc2N2CCc3ccccc32)cs1,test_scaffolds
O=S(=O)(NC1(c2ccccc2)CCOCC1)c1ccccc1F,test_scaffolds
O=C(NCc1ccco1)c1ccc(-c2noc(C(F)(F)F)n2)cc1,test_scaffolds
CN(CC(=O)Nc1ccccc1)C(=O)c1ccc(Cn2cccc2)cc1,test_scaffolds
CC(C)(C)C(O)CN1CCN(c2ncnc3[nH]ccc23)CC1,test_scaffolds
O=C(CCCNC(=O)c1ccc(Cl)cc1Cl)Nc1cn[nH]c1,test_scaffolds
NC(=O)c1ccc(Cl)c(NC(=O)c2sccc2-n2cnnn2)c1,test_scaffolds
Cn1ncc2c(NC3CCc4ncnn4C3)ncnc21,test_scaffolds
CC(C)(C)n1cc(C#N)cc1NC(=O)NC(CO)c1ccccc1,test_scaffolds
Cc1csc(-c2cccc(NC(=O)NCc3cc(C)on3)c2)n1,test_scaffolds
CC(C)c1nc(CCNC(=O)Nc2nnc(C(F)F)s2)cs1,test_scaffolds
O=C(NCCc1nc(-c2ccccn2)cs1)c1ccccc1Cl,test_scaffolds
Cc1nc(-c2cccc(NC(=O)N(C)C(C)c3cccnc3)c2)n[nH]1,test_scaffolds
CCN(Cc1ccoc1)C(=O)Nc1ccccc1CN1CCOCC1,test_scaffolds
Cc1ccc(NC(=O)C(C)C)cc1NC(=O)N(C)C1CC1,test_scaffolds
CCCCCNS(=O)(=O)Cc1cccc2cccnc12,test_scaffolds
O=C(c1cccc(O)c1)N1CCN(C(=O)C2CC3CCC2C3)CC1,test_scaffolds
O=C1CCCN1C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1,test_scaffolds
COc1ccc(OC)c(NC(=O)CN2CCN(C)c3ccccc32)c1,test_scaffolds
Cc1ccc(C)c(OCC(=O)NC2(C#N)CCC3(CC2)OCCO3)c1,test_scaffolds
COC(=O)CNC(=O)c1ccc(NC(=O)N(C)C2CC2)cc1,test_scaffolds
O=S(=O)(Cc1cccc2cccnc12)N1CCC2(CC1)OCCO2,test_scaffolds
COc1ccnc(N2CCCCC2Cn2cc(C)cn2)n1,test_scaffolds
CN(C(=O)CCc1ccco1)C(c1cccc(F)c1)c1ccccn1,test_scaffolds
CCC(C(=O)NCCS(=O)(=O)c1ccccc1F)c1ccccc1,test_scaffolds
Cn1cc(C2CCCN2C(=O)Cc2cnn(-c3ccccc3)n2)cn1,test_scaffolds
CCOc1ccc(SCc2nnc(C3CCC3)o2)cc1,test_scaffolds
CCn1ccnc1COc1c(OC)cc(C)cc1OC,test_scaffolds
N#Cc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)NC2CC2)cc1,test_scaffolds
O=C(NCCc1nccs1)OCc1ccccc1,test_scaffolds
O=C(CN1CCN(CC(O)c2ccccc2)CC1)NCC1CC1,test_scaffolds
COc1ccc(-n2cnnc2SC(C)C(=O)NC(C)C)cn1,test_scaffolds
Cc1noc(C)c1CNc1ccccc1C(=O)N1CCCC1CO,test_scaffolds
CC(=O)N1CCCN(C(=O)CCOc2cc(C)cc(C)c2C)CC1,test_scaffolds
O=C(CCc1cccc(Cl)c1)N1CCCC(C(=O)N2CCCC2)C1,test_scaffolds
Cc1ccccc1SCc1nnc(C2CCC2)o1,test_scaffolds
COC(=O)c1ccc(CN(C)C(=O)C2CCCN(C(=O)OC)C2)cc1,test_scaffolds
Cc1ccc(CC(=O)N2CCN(C(=O)C3CC(=O)N(C)C3)CC2)cc1,test_scaffolds
c1cc(CN2CCOCC2)cc(-c2noc(-c3ccco3)n2)c1,test_scaffolds
Cn1cc(C2CCCN2C(=O)Cc2csc3ccccc23)cn1,test_scaffolds
COc1ccccc1N1CCC(CNc2nn3cc(C)nc3s2)C1,test_scaffolds
CCc1ccc(CCC(=O)N2CCCC(C(=O)N3CCCC3)C2)cc1,test_scaffolds
CC(=O)N1CCCC(S(=O)(=O)N(C)CCOc2ccccc2)C1,test_scaffolds
COC(=O)C(c1ccc(F)cc1)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
CC1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)OC(C)(C)C,test_scaffolds
CC1CN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c2ccccc2O1,test_scaffolds
CN(C(=O)CC1CCCO1)C1CCN(c2ccc(Cl)cc2)CC1,test_scaffolds
COCc1ccccc1CNC(=O)NCc1ccnc(C)n1,test_scaffolds
O=C(COCC1CC1)NCCc1nc2c(s1)CCCC2,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)C1CC1c1cnn(C)c1,test_scaffolds
Cc1nnc2n1CCN(CCNS(=O)(=O)c1ccccc1)C2,test_scaffolds
Cc1cc(C(=O)NC(COCC(C)C)c2ccco2)no1,test_scaffolds
CCc1nnc2n1CCN(CC=Cc1ccccc1)C2,test_scaffolds
COc1cccc(C(C)N2CCN(C(=O)NC3CC3)CC2)c1,test_scaffolds
COCCCNC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1,test_scaffolds
COc1cccc(C(=O)N(C)C)c1OCc1nc2ccccc2n1C,test_scaffolds
CC1CN(Cc2ccccc2)CCN1S(=O)(=O)N(C)CCC#N,test_scaffolds
COc1ccc(N(C)C(=O)CC(C)n2cccc2)cc1OC,test_scaffolds
CC(=O)NCc1ccc(-c2nc(C3CCCC3)no2)cc1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1Cc1noc(Cc2ccccc2)n1,test_scaffolds
CC(NC(=O)c1ccccc1Cl)c1nc(-c2cccnc2)cs1,test_scaffolds
CCn1cnnc1CCNC(=O)c1cc2c(s1)CCC(C)C2,test_scaffolds
Cc1cc(SC(C)(C)C)ccc1NC(=O)C1CCN(C)C(=O)C1,test_scaffolds
C#CCNC(=O)N(CCc1ccccc1)Cc1ccncc1,test_scaffolds
CN(Cc1ccco1)C(=O)COc1nc(C(C)(C)C)no1,test_scaffolds
O=C(OCc1cccc2c1OCCO2)C1CC(=O)N(CC2CC2)C1,test_scaffolds
COc1ccccc1C1CC1NC(=O)N(C)Cc1ccc(O)cc1,test_scaffolds
CC(C)c1nnc(NC(=O)NCCc2n[nH]c(-c3ccco3)n2)s1,test_scaffolds
Cc1cc(C)c(CNC(=O)N2CCC(c3noc(C)n3)CC2)c(C)c1,test_scaffolds
COc1ccccc1C1CC1NC(=O)NCc1cccc(C#N)c1,test_scaffolds
CC(NC(=O)c1ccc(Sc2ccccn2)cc1)C(N)=O,test_scaffolds
CCOc1ccnc(N2CCN(C(=O)c3nccnc3N)CC2)n1,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)N1CC(C(N)=O)c2ccccc21,test_scaffolds
O=C(NCCCNC(=O)c1cccc(F)c1)Nc1cccnc1,test_scaffolds
Cc1nccc(CNC(=O)Nc2ccc(SC(C)(C)C)cc2C)n1,test_scaffolds
CCCc1noc(C(C)N2CCN(C(=O)c3cccs3)CC2)n1,test_scaffolds
O=C(Nc1nncs1)N(Cc1ccccc1)CC1CCOCC1,test_scaffolds
CCN(Cc1cccs1)C(=O)c1cc(F)ccc1N1CCOCC1,test_scaffolds
Cc1occc1C(=O)N(C)C(c1cccnc1)c1ccc(F)cc1F,test_scaffolds
CC(NC(=O)C1CCC(=O)N1)c1ccc(Oc2ccccc2)cc1,test_scaffolds
CC(=O)NCCNC(=O)Nc1ccc2oc(CC(C)(C)C)nc2c1,test_scaffolds
Cc1nn(C)c(C)c1CCNC(=O)NC(c1ccccc1)C1CCC1,test_scaffolds
NC(=O)C1CN(S(=O)(=O)c2ccc(F)c(F)c2)c2ccccc21,test_scaffolds
Cn1ncc(NCC2CCc3ccccc3N2)c(Cl)c1=O,test_scaffolds
CCc1nc(CNC(=O)c2cnc(-c3cnn(C)c3)s2)cs1,test_scaffolds
Cn1ncc2c(Oc3ccc(Sc4ccncc4)cc3)ncnc21,test_scaffolds
NC(=O)CCN(C(=O)c1cccc2c1OCCO2)c1ccccc1,test_scaffolds
CCOc1ccc2nc(NC(=O)Cn3cccnc3=O)sc2c1,test_scaffolds
CC(C)c1cc(C(=O)NCCN2CCN(C(=O)C3CCC3)CC2)n[nH]1,test_scaffolds
CCCOc1ccc(CNS(=O)(=O)c2c(C)nn(C)c2C)cn1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(=O)[nH]c3ccc(Cl)cc23)s1,test_scaffolds
c1ccc(-c2noc(CNc3ncnc4c3oc3ccccc34)n2)nc1,test_scaffolds
OC(CNCc1c[nH]nc1-c1ccc(F)cc1)c1ccc(F)cc1F,test_scaffolds
Cn1ncc2c(=O)[nH]c(NCCc3nc(C(C)(C)C)cs3)nc21,test_scaffolds
CCc1c(-c2ccncc2)n[nH]c1NC(=O)c1cccc(C)n1,test_scaffolds
N#CC(C(=O)CCc1cccc(F)c1F)c1nc2ccccc2o1,test_scaffolds
NC(=O)C1CN(S(=O)(=O)c2cc(F)ccc2F)c2ccccc21,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1cccc(OCC(F)F)c1,test_scaffolds
Cc1cc(NC(=O)NCCCC(=O)N2CCc3ccccc32)no1,test_scaffolds
Cc1csc(CNC(=O)c2cc(F)ccc2N2CCOCC2)n1,test_scaffolds
NC(=O)C1CCC(NC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
NC(=O)C1CN(S(=O)(=O)c2ccc(F)cc2F)c2ccccc21,test_scaffolds
Cc1ccccc1-n1cc(C(=O)Nc2nc(C(C)C)nn2C)cn1,test_scaffolds
CSc1ccc(S(=O)(=O)N2CC(C(N)=O)c3ccccc32)cc1,test_scaffolds
CCC(C)C(NC(=O)N1CCCC1)C(=O)Nc1cccc(COC)c1,test_scaffolds
Cn1c(N2CCCCC2Cn2cccn2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
CC(c1ccc(F)cc1F)N1CCN(C(=O)c2ccnc(F)c2)CC1,test_scaffolds
CCN(CC)C(=O)C1CCCN1S(=O)(=O)c1c(C)nn(C)c1C,test_scaffolds
C#CCNC(=O)N1CCN(C(C)c2cccc(OC)c2)CC1,test_scaffolds
CC(c1ccccn1)N(Cc1ccccc1)C(=O)C1CCOCC1,test_scaffolds
COc1cccc(NC(=O)N(CC(F)F)C2CC2)c1,test_scaffolds
OCCCN(Cc1cc(F)cc2cccnc12)CC(F)(F)F,test_scaffolds
Cc1nc(C)n(CC2CCCCN2C2CCOC2=O)n1,test_scaffolds
CCOc1cc(C)ccc1NC(=O)N1CCCCC1C1OCCO1,test_scaffolds
CCOC(=O)c1ccc(-n2ccnc2)c(NC(=O)c2occc2C)c1,test_scaffolds
COc1ccc(NC(=O)NCCCNC(=O)c2cccc(F)c2)cc1,test_scaffolds
NC(=O)C1CCCN(C(=O)c2ccn(-c3ccc(F)cc3)n2)C1,test_scaffolds
Cc1ccc(N2CCCN(C(=O)c3cc(Cl)ccc3F)CC2)nn1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2noc(-c3cccs3)n2)CC1,test_scaffolds
Cc1nc(C2(NC(=O)NCc3ccccc3Cl)CCCC2)no1,test_scaffolds
Cc1ccc(CNC(=O)CNC(C)(CO)c2ccccc2)cc1F,test_scaffolds
CCOC(C)C(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
CCNC(=O)CNC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1,test_scaffolds
COc1cc(C)c(NC(=O)NC(CO)Cc2ccccc2)cc1OC,test_scaffolds
COc1cccc(NC(=O)c2ccc(OCC(=O)C3CC3)cc2)c1,test_scaffolds
NS(=O)(=O)c1cnc(NCCOc2ccc(F)c(F)c2)s1,test_scaffolds
CN(C)c1cc(C(=O)N2CCCC(CN3CCOCC3)C2)ccn1,test_scaffolds
COC(=O)N1CCCC(NC(=O)Nc2ccc(OC(F)F)cc2)C1,test_scaffolds
N#CCc1ccc(NC(=O)NCCOc2ccc(F)c(F)c2)cc1,test_scaffolds
Cn1cc(C2CCCN2C(=O)Cc2cn3ccccc3n2)cn1,test_scaffolds
Cc1nn(CC(=O)NC(C)(C#N)CCc2ccccc2)c(C)c1Cl,test_scaffolds
Cc1nnc2n1CCN(Cc1ccc(OCc3nccn3C)cc1)C2,test_scaffolds
CNC(=O)C1CCCN1C(=O)CNC(=O)Nc1cc(F)cc(F)c1,test_scaffolds
CC(CN(C(=O)c1ccco1)c1ccccc1)NC(=O)c1ccco1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1nc2c(OC(F)F)cccc2s1,test_scaffolds
CC(=O)c1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1,test_scaffolds
CCCc1nc(C)c(C(=O)N2CCCC(C(=O)N3CCCC3)C2)s1,test_scaffolds
c1csc(CNCc2ccc(OC3CCCC3)nc2)c1,test_scaffolds
O=C(c1ccc(C(F)(F)F)cc1)N1CCCS1(=O)=O,test_scaffolds
O=C(c1cccc(C(F)(F)F)c1)N1CCCS1(=O)=O,test_scaffolds
O=C(c1ccc(F)cc1F)N1CCCS1(=O)=O,test_scaffolds
O=C(c1ccc(OC(F)(F)F)cc1)N1CCCS1(=O)=O,test_scaffolds
CCCCOc1ccc(C(=O)N2CCCS2(=O)=O)cc1,test_scaffolds
CCCc1sc(C(=O)N2CCCS2(=O)=O)cc1CC,test_scaffolds
CC(C)COc1cccc(C(=O)N2CCCS2(=O)=O)c1,test_scaffolds
O=C(Cc1ccc2c(c1)CCCC2)N1CCCS1(=O)=O,test_scaffolds
Fc1ccc(Oc2ccc(CNCc3ccccn3)cn2)cc1,test_scaffolds
O=C(c1ccc(SC(F)F)cc1)N1CCCS1(=O)=O,test_scaffolds
CSc1ccc(C)c(C(=O)N2CCCS2(=O)=O)c1,test_scaffolds
O=C(c1cccc(OC(F)F)c1)N1CCCS1(=O)=O,test_scaffolds
CCCCCOc1ccc(C(=O)N2CCCS2(=O)=O)cc1,test_scaffolds
CCC(NC(=O)c1cccn1C)c1ccc(OC)cc1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)N2CCCS2(=O)=O)c1,test_scaffolds
CC(C)CCOc1ccc(C(=O)N2CCCS2(=O)=O)cc1,test_scaffolds
CCCCCCOc1ccc(C(=O)N2CCCS2(=O)=O)cc1,test_scaffolds
Cc1cc(C)n(-c2ccc(CNCc3cccs3)cn2)n1,test_scaffolds
O=C(CSc1ccc2c(c1)CCC2)N1CCCS1(=O)=O,test_scaffolds
Cc1cc(C(=O)N2CCCS2(=O)=O)c(C)n1Cc1cccs1,test_scaffolds
CN(CC(=O)N1CCCS1(=O)=O)C(=O)c1ccccc1,test_scaffolds
CC(OCc1ccccc1)C(=O)N1CCCS1(=O)=O,test_scaffolds
CCCOc1cccc(C(=O)N2CCCS2(=O)=O)c1,test_scaffolds
Cc1ccc(OCCC(=O)N2CCCS2(=O)=O)c(C)c1,test_scaffolds
Cc1cccc(OCCC(=O)N2CCCS2(=O)=O)c1C,test_scaffolds
Cc1cc(C)cc(OCCC(=O)N2CCCS2(=O)=O)c1,test_scaffolds
Cc1cccc(C)c1OCCC(=O)N1CCCS1(=O)=O,test_scaffolds
C=CCOc1ccc(C(=O)N2CCCS2(=O)=O)cc1,test_scaffolds
Cn1ccnc1SCc1ccc(C(=O)N2CCCS2(=O)=O)o1,test_scaffolds
COc1ccc(Oc2cc(CNCc3cccc(O)c3)ccn2)cc1,test_scaffolds
Cc1nnnn1-c1cc(NC(=O)N2CCCC2)ccc1F,test_scaffolds
Cc1nnnn1-c1cc(NC(=O)NC(C)C2CCCO2)ccc1F,test_scaffolds
Cn1ccnc1C(=O)c1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1,test_scaffolds
Cc1csc(C(C)NC(=O)NC(C)c2ccc(F)cc2F)n1,test_scaffolds
CC(C)C(=O)N1CCCN(C(=O)NCCN(C)c2ccccc2)CC1,test_scaffolds
Cc1nn(C)c(NC(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)c1C,test_scaffolds
Cn1ccc(C(=O)Nc2cccc(-c3ccc4c(c3)CCO4)n2)cc1=O,test_scaffolds
CC(C)(C)c1csc(CNC(=O)Nc2cc(C(F)(F)F)no2)n1,test_scaffolds
Cc1cc(C(=O)NC(COCC(C)C)c2ccco2)n(C)n1,test_scaffolds
CSc1ccsc1C(=O)Nc1ccn(Cc2cccnc2)n1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)c1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2cc(C)ccc2C)CC1,test_scaffolds
Cc1oc(-c2ccco2)nc1CC(=O)NCc1nnc2n1CCCC2,test_scaffolds
Cc1cnn(C2CN(Cc3noc(C4CC4)n3)C2)c1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2noc(-c3cccs3)n2)CC1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)NC2CCCCc3ccccc32)o1,test_scaffolds
Cc1nnc(-c2ccccc2NC(=O)N(Cc2cccnc2)C2CC2)o1,test_scaffolds
Cc1occc1-c1nnc(SCCc2cccs2)n1C,test_scaffolds
Cn1c(Sc2cccc(Cl)c2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
CC(=O)NCc1ccc(-c2nc(-c3cccc(Cl)c3)no2)o1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2ccc(S(C)(=O)=O)cc2)no1,test_scaffolds
CNS(=O)(=O)C1CCN(C(=O)C(C)Oc2ccc(C)cc2)CC1,test_scaffolds
N#Cc1cc(S(N)(=O)=O)ccc1NCCCOC1CCCCC1,test_scaffolds
CCN(CC)C(=O)C(NC1CCc2ncnn2C1)c1ccccc1,test_scaffolds
CCn1c(CN2CCCCC2Cn2cncn2)nc2c(F)cccc21,test_scaffolds
COc1ccccc1C(C)N1CCN(C(=O)NC(C)C)CC1,test_scaffolds
Cc1ccccc1SCC(=O)N1CCCN(S(N)(=O)=O)CC1,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1ccc(-c3ccccc3)[nH]c1=O)C2,test_scaffolds
CCc1nnsc1C(=O)N1CCN(c2nc(C)cc(OC)n2)CC1,test_scaffolds
Cc1ccc(C(=O)Nc2nc(-c3ccccc3Cl)cs2)c(=O)[nH]1,test_scaffolds
CCc1nc(COc2ccc(NC(=O)c3cnn(C)c3)cc2)cs1,test_scaffolds
CN(C(=O)C1CC1)C1CCN(c2ccccc2Cl)C1=O,test_scaffolds
CCn1c(C2CCCN2C(=O)CCC(=O)OC)nc2ccccc21,test_scaffolds
CC(=O)N(C)Cc1ccccc1NC(=O)NCCc1cccc(C)c1,test_scaffolds
C=CCNC(=O)CN(Cc1ccco1)c1ccccc1,test_scaffolds
CC1CCC(OC2CCN(C(=O)Nc3cn[nH]c3)CC2)CC1,test_scaffolds
Cc1ccc(-c2nc(C(=O)Nc3cccn(C)c3=O)cs2)o1,test_scaffolds
CC(=O)NCCCNC(=O)Nc1ccc2oc(CC(C)(C)C)nc2c1,test_scaffolds
CCN1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)c2ccccc21,test_scaffolds
COC(=O)Nc1cccc(C(=O)Nc2ccc(-c3nnco3)cc2)c1,test_scaffolds
N#Cc1cccc(NC(=O)NCCCNC(=O)c2cccc(F)c2)c1,test_scaffolds
CN(Cc1ccccn1)C(=O)CCNC(=O)c1n[nH]c2ccccc12,test_scaffolds
C#CCNC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
Cc1cc(NC(=O)COc2nc(-c3ccccc3Cl)no2)n(C)n1,test_scaffolds
Cc1n[nH]cc1CNC(=O)C(C)(C)c1ccccc1Cl,test_scaffolds
O=C(Cn1cnnn1)Nc1cccc(-n2cccc2)c1,test_scaffolds
Cc1cccc(N(CCC#N)C(=O)c2c(C)nn3c(C)cc(C)nc23)c1,test_scaffolds
O=C1COc2cc(NC(=O)N(C3CCCC3)C3CC3)c(Cl)cc2N1,test_scaffolds
OCCN1CCN(Cc2nc(-c3cccnc3)no2)CC1,test_scaffolds
Fc1ccc(CNCC2CN(C3CC3)CCO2)cc1,test_scaffolds
O=C(c1cc(F)cc2[nH]cnc12)N1CCC(Nc2cccnn2)CC1,test_scaffolds
CC(C)CC(=O)Nc1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
O=C(Cn1cccnc1=O)Nc1nc2cc(F)c(F)cc2s1,test_scaffolds
Cc1c(NC(=O)Nc2cn[nH]c2)cccc1OC(F)F,test_scaffolds
CN(CC(N)=O)S(=O)(=O)Cc1cccc2cccnc12,test_scaffolds
CN(C)c1ccc(C(N)=O)cc1NC(=O)NCCc1ccccc1F,test_scaffolds
Cc1ccc(F)c(S(=O)(=O)N2CC(C(N)=O)c3ccccc32)c1,test_scaffolds
NC(=O)C(CNc1ncnc2ccsc12)Cc1ccc(F)cc1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cccc(OCC(F)(F)F)c1,test_scaffolds
O=C(Nc1cccnc1)C(c1ccccc1)n1cnc2ccccc21,test_scaffolds
COC(=O)CCN(C(=O)c1nc(-c2ccco2)sc1C)C(C)C,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2cnn(C)c2)cn1,test_scaffolds
CCn1cc(CNC(=O)CSc2ccc(C)cc2)cn1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
Cc1sc(CN2CCOCC2)nc1-c1ccc(F)cc1,test_scaffolds
O=C(Nc1ccn(CCc2ccncc2)n1)c1ccc(Cl)cc1,test_scaffolds
CC(C)c1nc(C(C)NC(=O)c2cnn(C)c2-n2cccc2)cs1,test_scaffolds
Cc1cc(C(C)NC(=O)NCC(=O)NCCc2ccccc2)c(C)o1,test_scaffolds
CS(=O)(=O)c1ccc(SCCOc2cccc(C#N)c2)cc1,test_scaffolds
Cc1nn(C)c(NC(=O)Cn2nnc(-c3ccccc3)n2)c1C,test_scaffolds
Cc1nc(C(=O)N2CCN(CC(O)c3ccccc3)CC2)cs1,test_scaffolds
CCc1nc2n(n1)CC(NCc1ccc(C#N)cc1F)CC2,test_scaffolds
Cc1ccccc1OCCC(=O)N1CCn2c(nnc2C(C)C)C1,test_scaffolds
CC(C)NC(=O)c1ccc(Cl)c(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
O=C(Nc1cccc2cccnc12)NC(CO)c1ccccc1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cc(-c2ccncc2)n[nH]1,test_scaffolds
N#Cc1ccc(NCC(=O)NCc2ccco2)cc1C(F)(F)F,test_scaffolds
CC1(C)Cc2ccc(C(=O)NCc3nnc4n3CCCC4)c(O)c2O1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2c(F)cccc2-n2cccn2)cc1,test_scaffolds
NC(=O)c1ccc(=O)n(Cc2ccn(-c3ccccc3)n2)n1,test_scaffolds
COCCn1ccc2cc(Nc3nccnc3C#N)ccc21,test_scaffolds
COCCN1CCN(C(C(N)=O)c2ccccc2)CC1C,test_scaffolds
COc1ccccc1C(=O)NCC(Cc1ccccc1Cl)C(N)=O,test_scaffolds
CCOCC(O)CN1CCN(C(=O)c2ccoc2C)CC1,test_scaffolds
CCc1nc(CCNC(=O)CC2OC(=O)c3ccccc32)sc1C,test_scaffolds
COC(=O)c1ccc(N2CCN(C(=O)C3CCC(=O)N3)C(C)C2)cc1,test_scaffolds
COCCN1CCN(C(C)c2nc3ccccc3s2)CC1,test_scaffolds
CCOCC(O)CN1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
COCC1CCCN(C(=O)c2cnc(SC)n2-c2ccccc2)C1,test_scaffolds
CCc1nnc2n1CCN(C(=O)Cn1cnc3ccccc3c1=O)C2,test_scaffolds
COc1cc(C)c(C(C)NC(=O)Cc2ccccc2O)cc1OC,test_scaffolds
N#Cc1cccc(CS(=O)(=O)N2CCC(C#N)CC2)c1,test_scaffolds
CNC(=O)c1cc(NC(=O)C2CC2c2ccc(C)s2)ccc1F,test_scaffolds
Cc1ccccc1OCCNC(=O)Nc1cccc(S(N)(=O)=O)c1,test_scaffolds
O=C(CNC(=O)Nc1ccc2c3c(cccc13)CC2)Nc1cccnc1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)Cc3ccc(C)cc3)n[nH]2)cc1,test_scaffolds
NC(=O)c1cc(C(=O)NCc2ccccc2F)nn1-c1ccccc1,test_scaffolds
CCc1ccc(C(C)NC(=O)Cn2ccn3ccnc3c2=O)cc1,test_scaffolds
Cc1nnc(N2CCCC(Cn3cncn3)C2)c(C#N)c1C,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cc1nc(-c2ccco2)oc1C,test_scaffolds
CC(C)(C)C(=O)NCC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
Cn1cc(C(=O)Nc2ccn(Cc3cccc4cccnc34)n2)cn1,test_scaffolds
CC(C)C(NC(=O)Nc1cccc2ccccc12)c1nnc2n1CCC2,test_scaffolds
O=C(c1cccc2c1OCCO2)N1CCCC1Cn1cccn1,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3nccc4ccccc34)CC2)on1,test_scaffolds
CC(OCC1CC1)C(=O)N1CCn2c(nnc2C(C)C)C1,test_scaffolds
O=C(Nc1ccc(Cl)cn1)c1ccc(N2CCCC2=O)cc1,test_scaffolds
O=C1CCC(C(=O)N2CCCC2c2ccccc2C(F)(F)F)N1,test_scaffolds
O=C(Cc1cccs1)N1CCCC1c1ccc2c(c1)OCO2,test_scaffolds
COC(=O)CN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(C)s1,test_scaffolds
CN(C(=O)C1CCC(=O)N1)C1CCN(c2ccc(F)cc2)CC1,test_scaffolds
COc1cc(C)nc(N2CCN(C(=O)c3cc(C4CC4)on3)CC2)n1,test_scaffolds
CC1CC(C)CN(C(=O)Cn2cc(C#N)c(=O)c3ccccc32)C1,test_scaffolds
Cc1oc(NC(=O)C(C)N2CCN(CCO)CC2)c(C#N)c1C,test_scaffolds
CCNC(=O)NCC(=O)Nc1cccc2cccnc12,test_scaffolds
COCCNC(=O)c1ccc(Cl)c(NC(=O)C2CCCCC2)c1,test_scaffolds
CC(=O)N1CCN(C(=O)CNC(c2ccccc2)C2CCC2)CC1,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)c1cc3c(s1)CCCC3)C2,test_scaffolds
O=C(c1cc2c(s1)CCCC2)N1CCCC1Cn1cccn1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CCn2c(nnc2C(C)C)C1,test_scaffolds
O=C(c1cnc(C2CC2)s1)N1CCCC1Cn1cccn1,test_scaffolds
CCc1sc(C(=O)NCCc2ccccn2)cc1C,test_scaffolds
O=c1[nH]c(CSc2ccc(O)cc2)nc2c1oc1ccccc12,test_scaffolds
Cc1ccc2c(CC(=O)Nc3ccc(-c4nnco4)cc3)c[nH]c2c1,test_scaffolds
Cc1ccc2oc(C(=O)Nc3cccc(-n4ccnc4)c3)cc2n1,test_scaffolds
CCc1nnc2n1CCN(c1ncnc3ccccc13)C2,test_scaffolds
O=C(C1CCc2ccccc21)N1CCCCC1Cn1cccn1,test_scaffolds
O=C(CCn1c(=O)oc2ccccc21)Nc1cccc2[nH]ccc12,test_scaffolds
O=C(NCCc1cscn1)c1cccnc1Nc1cccc(F)c1,test_scaffolds
O=C(Cc1c[nH]c2cc(F)ccc12)Nc1ccc(-c2nnco2)cc1,test_scaffolds
O=C(CCCCc1nc2ccccc2s1)Nc1nccs1,test_scaffolds
Cn1c(CCn2nnc(-c3ccccc3)n2)nc2ccccc21,test_scaffolds
COc1cc(NC(=O)N2CCC(C3OCCO3)CC2)cc(OC)c1,test_scaffolds
OC1(CNc2ccnc(-c3ccccc3)n2)CCOCC1,test_scaffolds
COc1ccc(NC(=O)N2CCC(C3OCCO3)CC2)cc1OC,test_scaffolds
CC(CN(C(=O)C1CCC1)c1ccccc1)NC(=O)C1CCC1,test_scaffolds
COCCCSc1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
Cc1oc(-c2ccco2)nc1CC(=O)NC(C)c1ccc(F)c(F)c1,test_scaffolds
Cc1cc(C)n(Cc2nc(CC(=O)Nc3ccccn3)no2)n1,test_scaffolds
CC(C)n1cnnc1C1CCN(C(=O)c2cccc(Cl)c2)CC1,test_scaffolds
O=C(Nc1cnn(-c2ccccc2Cl)c1)Nc1nncs1,test_scaffolds
CC(=O)c1cccc(NC(=O)N(CC(F)F)C2CC2)c1,test_scaffolds
CCn1ccnc1CN1CCCN(C(=O)C(C)n2cncn2)CC1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)CCNCC(F)(F)F)C2)c1,test_scaffolds
CS(=O)(=O)c1ccccc1-n1cc(NC(=O)c2ccco2)cn1,test_scaffolds
Cc1nc(C(NC(=O)CCc2ccsc2)c2ccccc2)n[nH]1,test_scaffolds
CC(C)Oc1ccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3C)cn1,test_scaffolds
COc1cccc(CNC(=O)C2CCCCN2C(=O)C2CCCC2)c1,test_scaffolds
CCCC(=O)N1CCCC(C(=O)N(CCC)CC2CCCCO2)C1,test_scaffolds
CCOc1ccc(NC(=O)NC2CCC2)cc1S(=O)(=O)N(C)C,test_scaffolds
CNC(=O)Cc1ccccc1NC(=O)N(C)C1C(C)CCCC1C,test_scaffolds
CCOCC(O)CN1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cc1csc(-c2cccc(NC(=O)C3CCC(=O)N3)c2)n1,test_scaffolds
O=C(c1ccc(N2CCCC2)nc1)N1CCCC1Cn1cccn1,test_scaffolds
Cn1ccnc1COc1ccc(NC(=O)c2cc3ccccn3c2)cc1,test_scaffolds
CN(c1cccnc1)S(=O)(=O)c1cccs1,test_scaffolds
N#CC(C(=O)C1CC1c1ccc(Br)cc1)c1ccccn1,test_scaffolds
Brc1cccc(-c2noc(Cn3cncn3)n2)c1,test_scaffolds
Cc1ccc(CNC(=O)Nc2ccn(Cc3cccnc3)n2)c(C)c1,test_scaffolds
Cc1cc(=O)n2ncn(CC(=O)NCCOc3ccccc3)c2c1,test_scaffolds
CCNC(=O)CNC(=O)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
O=C(Cn1ccccc1=O)NS(=O)(=O)N1CCc2ccccc2C1,test_scaffolds
CCNC(=O)CNC(=O)Nc1ccc2oc(CC(C)(C)C)nc2c1,test_scaffolds
CN(C(=O)c1cccc2c1OCCO2)c1ccccc1F,test_scaffolds
CCCN(CC)c1ccc(C(=O)N2CCCC2c2cnn(C)c2)cn1,test_scaffolds
Cc1cnc(CN2CCN(CC(O)COc3ccccc3)CC2)cn1,test_scaffolds
O=C(c1cc(=O)[nH]c2ccccc12)N1CCCC1Cn1cccn1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NC1CCCCc2ccccc21,test_scaffolds
CCOCCN1CCN(C(C(N)=O)c2ccc(F)cc2)CC1C,test_scaffolds
Cc1noc(C)c1C(C)C(=O)Nc1ccnc(Oc2ccccc2)c1,test_scaffolds
CCN(CC1CC1)C(=O)c1cnn2c(-c3ccccc3)ccnc12,test_scaffolds
CCN(CC1CC1)C(=O)c1cc(S(=O)(=O)NC2CC2)ccc1C,test_scaffolds
CCN(CC1CC1)C(=O)C(C)NC(=O)CC1CCCCC1,test_scaffolds
CCN(CC1CC1)C(=O)c1sc2nc(COC)nc(OC)c2c1C,test_scaffolds
CCN(CC1CC1)C(=O)c1cccc(CSc2nccn2C)c1,test_scaffolds
CCN(CC1CC1)C(=O)CNC(=O)c1c[nH]c2ccccc2c1=O,test_scaffolds
Cn1cc(CCC(=O)NCc2csc(C3CC3)n2)cn1,test_scaffolds
Fc1cccc(F)c1CCNCc1ccc2c(c1)OCCO2,test_scaffolds
COc1cc(CNCCc2c(F)cccc2F)cc2c1OCCO2,test_scaffolds
Fc1cccc(F)c1CCNCc1cccc2c1OCO2,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)NCc1csc(C2CC2)n1,test_scaffolds
O=C(CNC(=O)C1CC1)NCc1csc(C2CC2)n1,test_scaffolds
Cn1cccc1C(=O)NCCOc1ccc(Cl)cc1,test_scaffolds
OC(CNc1cccc(F)n1)COc1ccc(F)c(F)c1,test_scaffolds
CN(c1cccnn1)C1CCN(C(=O)c2sccc2C2CC2)CC1,test_scaffolds
CN(c1cccnn1)C1CCN(C(=O)C2CC(=O)N(C3CC3)C2)CC1,test_scaffolds
CN(c1cccnn1)C1CCN(C(=O)c2cccc3c2OCO3)CC1,test_scaffolds
Cn1nc(C(=O)NCCc2cc(F)cc(F)c2)c(=O)c2ccccc21,test_scaffolds
COC(=O)c1cc(C(=O)Nc2cc(C)on2)n(-c2ccccc2)n1,test_scaffolds
O=C(Cc1ccccc1Cl)Nc1ccn(CCN2CCOCC2)n1,test_scaffolds
COc1cccc(NC(=O)NC(C)C(O)c2ccc(F)cc2)c1,test_scaffolds
Cc1noc(CCNC(=O)NC(C)COc2ccccc2F)n1,test_scaffolds
N#CC(C(=O)c1noc2c1CCCC2)c1nc2cc(F)ccc2s1,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)c1n[nH]c3c1CCC3)C2,test_scaffolds
COC(=O)c1cc(F)ccc1Cn1cnc2c(cnn2C)c1=O,test_scaffolds
Cc1nc(-c2ccc(OCC(=O)NCC(F)(F)F)cc2)cs1,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1cccn1Cc1ccccc1)C2,test_scaffolds
CCC1CN(C(C(N)=O)c2ccc(F)cc2)CCN1CCOC,test_scaffolds
CC(c1ccccc1)N(C)C(=O)Nc1ccn(Cc2cccnc2)n1,test_scaffolds
COCc1nc(C(=O)N2CCn3c(nnc3C(C)C)C2)cs1,test_scaffolds
COc1cc(OC)cc(-c2nnc(SCC3CCOCC3)o2)c1,test_scaffolds
N#Cc1ccc(CNC(=O)NCc2ccccc2OC(F)F)c(F)c1,test_scaffolds
CC(C)(C)C(O)CN1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
COCCSc1ccc(C(C)NC(=O)c2ccc[nH]2)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2c(F)cccc2-n2cccn2)c1,test_scaffolds
CCCCn1nc(C(=O)N2CCn3c(nnc3C(C)C)C2)ccc1=O,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)N(C)Cc2ccco2)nc1,test_scaffolds
CC(C)C(=O)N1CCN(C(=O)Cn2ncc3ccccc32)CC1,test_scaffolds
CCn1cc(C#N)c(=O)n(CCCc2nc3ccccc3o2)c1=O,test_scaffolds
O=C(c1cc(=O)c2ccccc2o1)N1CCCC1Cn1cccn1,test_scaffolds
C#CCNC(=O)N1CCN(C(C)c2ccccc2OC)CC1,test_scaffolds
Cc1cccc(C2(C(=O)N(C)CCC#N)CCCC2)c1,test_scaffolds
CCc1nn(CC(O)c2ccc(Cl)cc2)c(=O)c(C#N)c1CC,test_scaffolds
Cc1nc(-c2ccc(S(=O)(=O)Nc3cc(F)ccc3C)cc2)co1,test_scaffolds
Cc1occc1C(=O)N1CCN(CC(O)C(C)(C)C)CC1,test_scaffolds
CC(C)c1noc(CNc2ccccc2C(=O)N2CCCC2CO)n1,test_scaffolds
CC(C)(C)C(O)CN1CCN(C(=O)CC2C=CCC2)CC1,test_scaffolds
CC(C)NC(=O)C(c1ccccc1)N1CCN(CCO)CC1,test_scaffolds
Cc1cccc(-c2nnc(C(C)N3CCN(CCO)CC3)o2)c1,test_scaffolds
COc1ccc(CCCC(=O)N2CCN(CC(C)(C)O)CC2)cc1,test_scaffolds
OCCN1CCN(c2ccc3nnc(-c4ccccc4F)n3n2)CC1,test_scaffolds
CCn1ccnc1CN1CCCN(C(=O)C2CC=CCC2)CC1,test_scaffolds
Cc1ccc(CNC(=O)CN2CCN(CCO)CC2)s1,test_scaffolds
CC(OCC1CCCO1)C(=O)NC(C)c1ccc(F)c(F)c1,test_scaffolds
CCN(Cc1ccccc1)C(=O)C(C)OCC1CCCO1,test_scaffolds
CC(c1cccs1)N(C)C(=O)CN1CCN(CCO)CC1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)C3CC=CCC3)n[nH]2)cc1,test_scaffolds
CC(NC(=O)COc1nc(C(C)(C)C)no1)c1ccco1,test_scaffolds
Cc1ccc(CCCC(=O)N2CCN(CC(C)(C)O)CC2)cc1,test_scaffolds
CC(C)(O)CN1CCN(C(=O)C2CSc3ccccc3O2)CC1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NC2c3ccccc3CC2C)cc1,test_scaffolds
CCOc1cccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)c1,test_scaffolds
CCCc1noc(CCCC(=O)NC2c3ccccc3CC2C)n1,test_scaffolds
Cc1cnc(NC(=O)c2[nH]nc(C(C)C)c2Br)s1,test_scaffolds
NC(=O)CC1CCN(C(=O)NC(c2ccc(F)cc2)C2CCC2)CC1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3ccsc3)n[nH]2)cc1,test_scaffolds
OCC(Cc1ccccc1)Nc1nccc(C(F)(F)F)n1,test_scaffolds
COc1ccccc1CC(C)(C)NC(=O)c1cn2cccnc2n1,test_scaffolds
Cc1nc(C(NC(=O)CN2CCCCCC2=O)c2ccccc2)n[nH]1,test_scaffolds
COCC(=O)N1CCN(Cc2cc(F)ccc2Br)CC1,test_scaffolds
Cc1nnc(C(C)N2CCN(CC(=O)NC3CCC(C)CC3)CC2)o1,test_scaffolds
Cc1ccc(OCC(=O)N2CCN(C(=O)C3CC3)CC2)cn1,test_scaffolds
COc1cccc2c(C)c(C(=O)N(C)Cc3cnc(C)s3)oc12,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2cc(F)ccc2F)CC1,test_scaffolds
COC(C)(C(=O)Nc1ccc(-c2csnn2)cc1)c1ccccc1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2cc(Cl)ccc2OC)CC1,test_scaffolds
NC(=O)c1ccc(Cl)c(NCC(=O)NC2CCCCCC2)c1,test_scaffolds
Cc1nnc2n1CCN(C(=O)CCOc1ccc(C(C)C)cc1)C2,test_scaffolds
CCOc1cccc(C(=O)N2CCC(c3nncn3CC)CC2)c1,test_scaffolds
CN1CCN(CC2=NS(=O)(=O)c3ccccc3N2)c2ccccc21,test_scaffolds
CCc1nnc2n1CCN(c1nn3cc(C)nc3s1)C2,test_scaffolds
COc1cc(C)nc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)n1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(OCC(F)(F)C(F)F)nc2)cn1,test_scaffolds
CN(C(=O)c1cc[nH]n1)C1CCN(c2ccc(Cl)cc2)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2ccc(Cl)cc2OC)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2cc(SC)ccc2C)CC1,test_scaffolds
COC(=O)C(c1cccc(Cl)c1)N1CCN(C(=O)C(C)C)CC1,test_scaffolds
COc1cc(C2NC3(CCCC3)C(=O)N2C)cc2c1OCCO2,test_scaffolds
O=C(c1cc(=O)c2ccccc2o1)N1CCCCC1Cn1cccn1,test_scaffolds
Cn1ncc2c(NC3CCCC3Oc3ccccc3)ncnc21,test_scaffolds
CC(NC(=O)NC1CC1)c1cc(F)ccc1N1CCC(O)CC1,test_scaffolds
O=C(NCCCNC(=O)c1cccc(F)c1)Nc1ccccc1,test_scaffolds
CN(Cc1ccccn1)C(=O)C1CCCN1C(=O)Nc1ccccc1,test_scaffolds
COC(=O)NC1(C(=O)Nc2nc(C)c(SC)s2)CCCC1,test_scaffolds
Cc1cccc(C2(CNC(=O)C(C)NC(N)=O)CCCC2)c1,test_scaffolds
CC(=O)Nc1ccc(C)cc1OCCOc1cccc(C#N)c1,test_scaffolds
COc1ccc(-c2noc(-c3ccc(CNC(C)=O)o3)n2)cc1OC,test_scaffolds
Cc1ccc(C(=O)NC2CCN(c3ccc(F)cc3F)C2)c(=O)[nH]1,test_scaffolds
O=C(Nc1ccccc1C(F)(F)F)NC(CO)Cc1ccccc1,test_scaffolds
Cn1cc(S(=O)(=O)NCCCNC(=O)c2cccc(F)c2)cn1,test_scaffolds
CC(NC(=O)NC(C)(C)c1ccc2c(c1)OCCO2)c1nncn1C,test_scaffolds
OC(CNc1ncccn1)c1cccc(C(F)(F)F)c1,test_scaffolds
COC(=O)c1cccnc1NC(=O)CN1C(=O)COc2ccccc21,test_scaffolds
CCc1noc(CN(C)C(=O)NC2CCCN(c3ncccn3)C2)n1,test_scaffolds
CC(NC(=O)NCCCc1c[nH]c2ccccc12)c1nncn1C,test_scaffolds
CC(C)N(Cc1cccnc1)C(=O)NCc1ccncc1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cccc(CN(C)C(C)=O)c1,test_scaffolds
O=C(Cn1cncn1)N(Cc1ccccc1Cl)C1CCCC1,test_scaffolds
O=C(NC1CC(=O)N(Cc2ccccc2)C1)c1ccc2cc[nH]c2c1,test_scaffolds
O=C(NCCc1ccccn1)N1CCOC(c2ccccc2Cl)C1,test_scaffolds
CC(=O)N1CCC(NC(=O)COc2ccc3ncccc3c2)CC1,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1cccn1Cc1ccccc1)C2,test_scaffolds
COCCN1CCN(C(C(N)=O)c2ccc(F)cc2)CC1C,test_scaffolds
CCc1nnc2n1CCN(C(=O)CCOc1ccc(C)cc1C)C2,test_scaffolds
Cc1cc(C)n(C2CN(Cc3noc(C4CC4)n3)C2)n1,test_scaffolds
CC(Nc1ccc(C(=O)Nc2ccccc2)nn1)C1CCCO1,test_scaffolds
Fc1ccc(F)c(-c2csc(CN3CCOCC3)n2)c1,test_scaffolds
Cc1noc(C2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)n1,test_scaffolds
Cn1cc(CCC(=O)N(Cc2ccccc2)c2ccccc2C#N)cn1,test_scaffolds
COc1ccnc(NC(CO)C(C)c2ccccc2)n1,test_scaffolds
Cc1cccc(CS(=O)(=O)NC2CCN(c3ncccn3)CC2)c1,test_scaffolds
O=C(CCc1cscn1)Nc1ccc2[nH]c(-c3ccccn3)nc2c1,test_scaffolds
COc1ccccc1NC(=O)NC(CO)C(C)c1ccccc1,test_scaffolds
CS(=O)(=O)c1ccc(OCCNC(=O)Nc2ccccc2)cc1,test_scaffolds
CC(C)CN(CC(N)=O)S(=O)(=O)Cc1cccc2cccnc12,test_scaffolds
CC(C)(O)CN1CCN(C(=O)c2ccc(OCC3CC3)nc2)CC1,test_scaffolds
O=C(Nc1ncc(-c2ccccc2)s1)N1CCC(O)C1,test_scaffolds
CC(Cn1ccnc1)NC(=O)c1ccc(Sc2ccccn2)cc1,test_scaffolds
CCc1csc(=NS(=O)(=O)c2ccc(C(C)=O)cc2)[nH]1,test_scaffolds
NC(=O)N1CCCC(C(=O)Nc2cc(-n3cccc3)ccc2F)C1,test_scaffolds
COc1cc2nc(C)sc2cc1NC(=O)N1CCOCC1,test_scaffolds
Cc1noc(C)c1C(C)C(=O)Nc1cccc(C(F)(F)F)n1,test_scaffolds
COc1ccc(Br)c(NC(=O)NCC2CCCO2)c1,test_scaffolds
CCn1ccnc1CN1CCCN(C(=O)C(C)n2cccn2)CC1,test_scaffolds
CCn1ccnc1CN1CCCN(C(=O)Cn2nc(C)cc2C)CC1,test_scaffolds
c1ccc(-n2nnnc2CNC2CCCN(c3cccnn3)C2)cc1,test_scaffolds
CCOc1cc(C)nc(N2CCN(C(=O)c3cnccn3)CC2)n1,test_scaffolds
CCOc1ccnc(N2CCN(C(=O)c3cnccn3)CC2)n1,test_scaffolds
CCOc1cc(C)nc(N2CCN(C(=O)C3CC(=O)N(C)C3)CC2)n1,test_scaffolds
Cc1ccc(N2CCCN(C(=O)Cc3ccc(C)s3)CC2)nn1,test_scaffolds
Cc1ccnc(NC(=O)CN(C)C(=O)c2cccn2C)c1,test_scaffolds
Cc1nnc2ccc(N3CCN(Cc4cnn(C)c4)CC3)nn12,test_scaffolds
Cc1ccc(C)c(C(=O)NC(C)c2nc(-c3cccnc3)cs2)c1,test_scaffolds
O=C(c1c[nH]c(=O)[nH]1)N1CCN(CCCOc2ccc(F)cc2)CC1,test_scaffolds
O=C(CC(c1ccccc1)C(F)(F)F)Nc1ccc2c(c1)C(=O)NC2,test_scaffolds
Cc1nc(-c2ccco2)ccc1C(=O)N1CCC(n2cccc2)CC1,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2CC(C)CC(C)C2)cc1F,test_scaffolds
Cc1noc2ncc(-c3nnc(-c4ccc5c(c4)OCCO5)o3)cc12,test_scaffolds
N#Cc1cccc(S(=O)(=O)NC2(c3ccccc3)CCOCC2)c1,test_scaffolds
COc1cc(C)nc(N2CCN(C(=O)c3cnc[nH]3)CC2)n1,test_scaffolds
O=C(NCCCOc1cccc2cccnc12)NCC(F)(F)F,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCCc2nc(C(C)(C)C)cs2)c1C,test_scaffolds
Cc1c(C(=O)Nc2ccc(OCC(F)(F)C(F)F)nc2)cnn1C,test_scaffolds
CC(C)c1nnc(NC(=O)c2sccc2SC(F)F)s1,test_scaffolds
CCn1c(C2CCCN2C(=O)NCc2ccncc2)nc2ccccc21,test_scaffolds
Cn1cc(S(=O)(=O)NCC(Cc2ccc(F)cc2)C(N)=O)cn1,test_scaffolds
COC(=O)C(CC(C)C)NC(=O)c1cncc(-c2cnn(C)c2)c1,test_scaffolds
CN(CCC#N)S(=O)(=O)N1CCCCC1c1cc2ccccc2[nH]1,test_scaffolds
OCC1CCCN(c2nccc(Oc3ccc(F)cc3)n2)C1,test_scaffolds
COCCN1CCN(C(C(N)=O)c2ccc(F)cc2)CC1,test_scaffolds
O=C(Nc1ccc(-c2nc3c(F)cccc3[nH]2)cc1)c1cnns1,test_scaffolds
O=C1CCC(C(=O)Nc2ccc(OCc3cccnc3)cc2)N1,test_scaffolds
Cc1n[nH]cc1CNC(=O)Cc1ccccc1Br,test_scaffolds
Cc1cc(C)cc(NC(=O)N2CCC(C3OCCO3)CC2)c1,test_scaffolds
CC(NC(=O)C1CCC(=O)N1)c1csc2ccccc12,test_scaffolds
N#CC(NC(=O)c1c[nH]c2ncccc12)c1ccsc1,test_scaffolds
CCN(Cc1ccc2c(c1)OCO2)C(=O)CCNC(=O)c1ccco1,test_scaffolds
CCN(Cc1ccc2c(c1)OCO2)C(=O)Cn1ccccc1=O,test_scaffolds
CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1ccccc1=O,test_scaffolds
Cc1ccc(NC(=O)C2CC2)cc1NCc1ccc(C#N)cc1,test_scaffolds
Cc1noc(CCCC(=O)NCCc2ccc(F)cc2F)n1,test_scaffolds
Cc1ccccc1C(NC(=O)c1ccc[nH]1)C(C)C,test_scaffolds
O=C(CCCc1ccc2c(c1)CC(=O)N2)NCCc1ccco1,test_scaffolds
Cc1ccc(-c2nc(NC(=O)C3CCC(=O)N3)sc2C)s1,test_scaffolds
Cc1cc(-c2cccc(Cl)c2)ccc1NC(=O)C1CCC(=O)N1,test_scaffolds
CC(C)Cc1cc(C(=O)Nc2nc(CC(N)=O)cs2)[nH]n1,test_scaffolds
Cc1c(NC(=O)CCN2CCCC2=O)cccc1OC1CCCC1,test_scaffolds
CCc1nc2n(n1)CC(NC(C(=O)NC(C)C)c1ccccc1)CC2,test_scaffolds
c1ccc(Cn2ccnc2CNC2CCCN(c3cccnn3)C2)cc1,test_scaffolds
CCc1nc2n(n1)CC(NC(C(N)=O)c1ccc(F)cc1)CC2,test_scaffolds
O=C(Nc1cccc(F)c1)N(CC(F)F)C1CC1,test_scaffolds
COc1ccc(N(C(C)C2CC2)S(=O)(=O)c2cn(C)c(C)n2)cc1,test_scaffolds
O=C(NCCN1CCOCC1)NC(c1ccc(F)cc1)C1CC1,test_scaffolds
Cc1ccc2oc(C(=O)Nc3cccc(Cn4cncn4)c3)cc2n1,test_scaffolds
Cc1c(NC(=O)NCC2CCCO2)cccc1OC(F)F,test_scaffolds
Cc1ncc(C(=O)NC(C)(CNC(=O)OC(C)(C)C)C2CC2)s1,test_scaffolds
CCCCCC(=O)N1CCN(Cc2noc(-c3cccs3)n2)CC1,test_scaffolds
Cn1ccc2c(C(=O)NCc3ccc(Cn4ccnc4)cc3)cccc21,test_scaffolds
CC(CC#N)Sc1ccccc1NC(=O)CN1CCOCC1(C)C,test_scaffolds
COC(=O)c1ccc(NC(=O)NC2CCCCC2O)cc1C,test_scaffolds
CCC(NC(=O)Cc1cccc(OC)c1)c1nc(C)cs1,test_scaffolds
CC(C)n1cnnc1CNC(=O)c1cc(C2CC2)nc2ccccc12,test_scaffolds
N#Cc1ccc(SCc2nc3c(oc4ccccc43)c(=O)[nH]2)cc1,test_scaffolds
Cc1ccc(C(=O)NCCc2nc(-c3ccccn3)cs2)c(=O)[nH]1,test_scaffolds
CC(C)c1cc(C(=O)NCC2CCC(=O)N2)nn1C(C)(C)C,test_scaffolds
CCN(C)C(=O)c1cccc(C(=O)NC(C)Cn2nc(C)cc2C)c1,test_scaffolds
Cc1cc(Cn2nc(-c3ccccc3F)ccc2=O)no1,test_scaffolds
CC(C)C(=O)Nc1cccc(OCC(=O)NCc2cccs2)c1,test_scaffolds
CN(CC(O)c1ccc(F)cc1)C(=O)Nc1cccc2cccnc12,test_scaffolds
CCCc1c(C(=O)NCCc2ncc(C)s2)[nH]c(C)c1C(C)=O,test_scaffolds
Cc1ccc(CC(=O)N2CCN(CC(O)c3ccccc3)CC2)s1,test_scaffolds
COc1ccccc1C1CC1NC(=O)NC(CO)c1ccccc1,test_scaffolds
CCCCn1nnnc1CNC1CCCN(c2cccnn2)C1,test_scaffolds
Fc1ccc(CN2CC(n3cccn3)C2)c2ncccc12,test_scaffolds
COCCN1CCN(c2ncnc3ccsc23)CC1C,test_scaffolds
Cc1nc(CN2CCOC(Cn3cncn3)C2)oc1C,test_scaffolds
COc1cc(C)nc(N2CCN(C(=O)CCc3cnn(C)c3)CC2)n1,test_scaffolds
O=C(C1CCCCC1)N1CCCC(c2nncn2C2CC2)C1,test_scaffolds
CCCC(C)C(=O)Nc1cnn(Cc2cn3ccccc3n2)c1,test_scaffolds
Cc1ncsc1C(=O)NC1(CNC(=O)OC(C)(C)C)CCCC1,test_scaffolds
Cn1c(CCNC(=O)CC2CCCC2)nc2c(F)cccc21,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cc(C(N)=O)ccc1OC,test_scaffolds
CNC(=O)c1cc(OC)ccc1NC(=O)C1CCCCC1,test_scaffolds
O=C(Nc1cc(F)c(F)cc1F)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
COC(=O)NC1(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)CCCC1,test_scaffolds
CCc1noc(C(C)Sc2nnc(-c3sccc3C)o2)n1,test_scaffolds
CN(C(=O)c1cnccn1)C(c1cccc(F)c1)c1ccccn1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1cccc(OC(F)F)c1C,test_scaffolds
O=C(NCc1ccncc1)NC1(c2ccc(F)cc2)CCCC1,test_scaffolds
O=C(Nc1nnc(C(F)F)s1)c1sccc1OC(F)F,test_scaffolds
N#Cc1cc(C#N)c(SCC(=O)NCc2ccccn2)nc1N,test_scaffolds
O=C(NCc1nc(-c2ccc(F)cc2)n[nH]1)C1CCCC1,test_scaffolds
OCc1nc2ccccc2n1Cc1ccn(-c2cccc(F)c2)n1,test_scaffolds
Cc1ccc(CN(C)C(=O)NCc2ccccc2-n2cccn2)s1,test_scaffolds
CC(C)(NCC(=O)NC1CCOCC1)c1cccc(C(F)(F)F)c1,test_scaffolds
CCn1ccnc1CN1CCCN(C(=O)Cn2cc(C)cn2)CC1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C)nc2)c1C,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCC(Nc3cccnc3)CC2)[nH]n1,test_scaffolds
COC(=O)c1cc(S(=O)(=O)N2CCC(C(N)=O)C2)c(F)cc1F,test_scaffolds
O=C(NCCS(=O)c1ccccc1)NCC1CCCC1,test_scaffolds
COc1ccc(NC(=O)N(CC(F)F)C2CC2)cc1,test_scaffolds
COc1ccccc1CCN(C)C(=O)Nc1cccc(C(C)=O)c1,test_scaffolds
CCN(C)C(=O)c1cccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)c1,test_scaffolds
Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)Nc1cccc2c1ccn2C,test_scaffolds
CNC(=O)C1CCCN1C(=O)CNC(=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1cc(CN2CCN(C(=O)Cn3ncc4ccccc43)CC2)on1,test_scaffolds
COCCN1CCN(C(C(=O)N(C)C)c2ccccc2)CC1,test_scaffolds
C=CCNC(=O)N1CCN(C(C)c2cccc(OC)c2)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2ccc(C)c(Cl)c2)CC1,test_scaffolds
CCCC(=O)NCC(=O)N1CCN(C(C)c2ccccc2F)CC1,test_scaffolds
CCc1ccc(CN(C)C(=O)Nc2ccn(Cc3cccnc3)n2)cc1,test_scaffolds
Cc1sc(CC(=O)N(C)C)nc1-c1cc(F)ccc1F,test_scaffolds
Cc1n[nH]c(-c2ccccc2NC(=O)c2nccc3ccccc23)n1,test_scaffolds
O=C(Nc1ccccc1)c1cc(F)ccc1N1CCOCC1,test_scaffolds
Cc1nnc(CNC(=O)Cc2c[nH]c3cc(Cl)ccc23)n1C,test_scaffolds
CCC(C)C(=O)N1CCCC(C(=O)N(C)Cc2cccc(O)c2)C1,test_scaffolds
N#Cc1cc(NC2CCC(O)CC2)nc2ccc(Cl)cc12,test_scaffolds
CCCCS(=O)(=O)N1CCCC(N2CCCC2=O)C1,test_scaffolds
Cc1noc(C(NS(=O)(=O)c2cccs2)C(C)C)n1,test_scaffolds
CNS(=O)(=O)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1,test_scaffolds
CC(=O)c1cccc(NC(=O)NC(C)C(O)c2ccc(F)cc2)c1,test_scaffolds
c1cc2nncn2nc1N1CCN(Cc2nc(C3CC3)no2)CC1,test_scaffolds
O=C(CN1CCN(c2ccc3nncn3n2)CC1)Nc1ccncc1,test_scaffolds
COc1ccc(NC(=O)CCN2CCOC3CCCCC32)cc1,test_scaffolds
CCn1cc(CNC(=O)Cc2cc(C(C)=O)ccc2OC)cn1,test_scaffolds
COC(C)CC(=O)C(C#N)c1nc(-c2c(F)cccc2F)cs1,test_scaffolds
O=C(c1cnccn1)N1CCN(Cc2cnn(-c3ccccc3)c2)CC1,test_scaffolds
COC(=O)NCCc1nc(COc2ccc(Cl)cc2Cl)no1,test_scaffolds
CC(C)C(C(=O)N1CCCN(Cc2nccn2C)CC1)n1cncn1,test_scaffolds
Cc1ccc(N2CCCC(NCC(=O)Nc3cc(C)nn3C)C2)nn1,test_scaffolds
CCCCn1nnnc1CN1CCCCC1Cn1cc(C)cn1,test_scaffolds
Cc1cc(C)n(CC(=O)N2CCCN(Cc3nccn3C)CC2)n1,test_scaffolds
COc1cc(F)cc2sc(NC(=O)c3cnn(C)c3C)nc12,test_scaffolds
CC(C(=O)N1CCCN(Cc2nccn2C(C)C)CC1)n1cncn1,test_scaffolds
Cc1ccc(N2CCCC(N(C)c3ncnc4ccsc34)C2)nn1,test_scaffolds
CNC(=O)c1ccc(NC(=O)CNc2cc(C)[nH]c2C(=O)OC)cc1,test_scaffolds
FC(F)(F)c1ccnc(NCCn2cccn2)n1,test_scaffolds
Cc1cc(C(=O)NC(Cn2cncn2)c2ccccc2)c(C)n1C1CC1,test_scaffolds
N#CC1(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1,test_scaffolds
NC(=O)c1cccc(CNC(=O)NCc2ccc(F)c(Cl)c2)c1,test_scaffolds
Cc1ccc(N2CCCC(Nc3ncnc4ccsc34)C2)nn1,test_scaffolds
N#Cc1ccc(OCCCOc2nnc3ccccn23)cc1,test_scaffolds
CS(=O)(=O)c1ccc(OCCCOc2nnc3ccccn23)cc1,test_scaffolds
COC(=O)c1ccc(COC(=O)c2ncoc2-c2cccs2)o1,test_scaffolds
Cc1cccc(C)c1OCC(=O)N1CCCC(CS(N)(=O)=O)C1,test_scaffolds
O=C(c1cc(-c2ccco2)on1)N1CCC(Nc2cccnn2)CC1,test_scaffolds
OCCOc1cc(F)ccc1NCc1nc(-c2ccoc2)no1,test_scaffolds
NC(=O)C1(NC(=O)CN2C(=O)CSc3ccccc32)CCCC1,test_scaffolds
O=C(Cn1cnnn1)Nc1cccc(OCc2cn3ccccc3n2)c1,test_scaffolds
Cc1noc(OCC(=O)N(C)Cc2ccco2)n1,test_scaffolds
COC(=O)N(C)Cc1nc(COc2ccc(Cl)cc2Cl)no1,test_scaffolds
CC(=O)NCCC(=O)C(C#N)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
Cc1nc(C(NC(=O)C2CC2c2ccccc2)c2ccccc2)n[nH]1,test_scaffolds
CC1Oc2c(cccc2C(=O)NC2(C#N)CCC2)NC1=O,test_scaffolds
CC(NC(N)=O)C(=O)N1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)c1ccc(-n3cccc3)cc1)C2,test_scaffolds
Cc1cnn(C2CCCN(C(=O)CC3OC(=O)c4ccccc43)C2)c1,test_scaffolds
Cc1cnn(C2CN(C(C(=O)NC3CC3)c3ccc(F)cc3)C2)c1,test_scaffolds
CC(=O)N1CCCCCC1C1CCN(c2ncccc2C#N)CC1,test_scaffolds
c1ccc(Cn2cccc2CNCc2cccnc2-n2cccn2)cc1,test_scaffolds
CC(OCC1CC1)C(=O)N1CCCC1c1cnn(C)c1,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)c1ccc(N3CCCC3)nc1)C2,test_scaffolds
CC(C)N(CC1CC2C=CC1C2)C(=O)c1cccc(OCC(N)=O)c1,test_scaffolds
CC(C#N)CSc1ccccc1NC(=O)CN1CCOC(C)(C)C1,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)c1cc3c(F)cccc3s1)C2,test_scaffolds
CC1CN(C(=O)C2CCCN2C(=O)c2ccco2)CC(C)O1,test_scaffolds
CC1CN(C(=O)CCCNC(=O)c2ccsc2)CC(C)O1,test_scaffolds
CS(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1,test_scaffolds
O=C(NCCCC(=O)N1CCOCC1)c1ccsc1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1c(F)cccc1F,test_scaffolds
Cc1nc(CC(=O)Oc2ccc(OCc3ccncc3)cc2)cs1,test_scaffolds
Cc1ccc(C(C)C)c(OC(=O)CSc2nncn2C(C)C)c1,test_scaffolds
Cc1ccc(C(C)C)c(OC(=O)CN(C)C(=O)c2ccccc2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1ccccc1OC(F)F,test_scaffolds
CCc1ccccc1OC(=O)CSc1nncn1C(C)C,test_scaffolds
CCc1ccccc1OC(=O)CN(C)C(=O)c1ccccc1,test_scaffolds
CCc1ccccc1OC(=O)C(C)Sc1nncn1C,test_scaffolds
CCc1ccccc1OC(=O)Cn1cc(Br)ccc1=O,test_scaffolds
CCCn1c(-c2ccccn2)nc2cc(F)ccc21,test_scaffolds
CCCn1c(-c2csc(N(CC)C(C)=O)n2)nc2cc(F)ccc21,test_scaffolds
CCCn1c(-c2ccc(-n3cncn3)cc2)nc2cc(F)ccc21,test_scaffolds
Cc1nc(C)c(CC(=O)Oc2cc(C(C)C)ccc2C)c(=O)[nH]1,test_scaffolds
CC(C)n1c(-c2ccccn2)nc2cc(F)ccc21,test_scaffolds
CCN(C(C)=O)c1nc(-c2nc3cc(F)ccc3n2C(C)C)cs1,test_scaffolds
CC(C)n1c(-c2ccc(-n3cncn3)cc2)nc2cc(F)ccc21,test_scaffolds
Clc1ccc2c(c1)nc(-c1ccncc1)n2C1CC1,test_scaffolds
Fc1cccc2c1nc(-c1ccncc1)n2C1CC1,test_scaffolds
Fc1cccc2c1nc(-c1cnc(N3CCOCC3)nc1)n2C1CC1,test_scaffolds
COCCn1c(-c2ccccn2)nc2ccccc21,test_scaffolds
COCCn1c(-c2ccc(-n3cncn3)cc2)nc2ccccc21,test_scaffolds
CC=Cc1ccc(OC(=O)CN(C)C(=O)c2ccccc2)c(OC)c1,test_scaffolds
C=CCc1ccccc1OC(=O)C1CC(=O)N(Cc2ccco2)C1,test_scaffolds
C=CCc1ccccc1OC(=O)CN(C)C(=O)c1ccccc1,test_scaffolds
C=CCc1ccccc1OC(=O)C(C)Sc1nncn1C,test_scaffolds
C=CCc1ccccc1OC(=O)Cn1cc(Br)ccc1=O,test_scaffolds
Cc1ccccc1CN(Cc1ccccn1)S(=O)(=O)N1CCCC1,test_scaffolds
Cc1nc(C)n(CC2CCCCN2c2ncnc3c2cnn3C)n1,test_scaffolds
COc1ccccc1C(C)(C)C(=O)n1nc(C(F)(F)F)nc1N,test_scaffolds
Cc1ccc(-c2nc(NC(=O)Cn3cccnc3=O)sc2C)s1,test_scaffolds
O=C(Nc1cccc(Cl)c1O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC1CNC(=O)CCc1ccco1,test_scaffolds
CN(c1cccnn1)C1CCN(C(=O)c2sccc2C#N)CC1,test_scaffolds
COCc1nc(-c2cc(F)ccc2F)c(C)s1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccc(F)c(C(=O)NC)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCCCC(NC(=O)CCc2cccnc2)C1,test_scaffolds
Cc1nc(Cc2ccccc2)sc1C(=O)NC(C#N)C1CC1,test_scaffolds
OC(CN1CCN(CCOc2ccccc2F)CC1)c1ccccc1,test_scaffolds
CC(NC(=O)CN1CCN(CC(O)c2ccccc2)CC1)C1CC1,test_scaffolds
COc1ccccc1C1CC1NC(=O)NCC(C)(C)N1CCOCC1,test_scaffolds
N#Cc1cccc(NC(=O)N(CC(F)F)C2CC2)c1,test_scaffolds
Cc1cnn(CC2CCCCN2C(=O)c2ccc(-n3ccnc3)cc2)c1,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1ccc(N3CCCC3)nc1)C2,test_scaffolds
COc1cc(CNCC2CN(C3CC3)CCO2)cc(Cl)c1OC,test_scaffolds
CCc1nc2n(n1)CC(NC(C(=O)NC1CC1)c1ccccc1)CC2,test_scaffolds
COc1cccc(CNCC2CN(C3CC3)CCO2)c1,test_scaffolds
CCOc1cc(C)nc(N2CCN(C(=O)c3nccnc3N)CC2)n1,test_scaffolds
Cn1cc(C2CCCN2C(=O)Cc2cccc3cccnc23)cn1,test_scaffolds
N#Cc1cnc(N2CCCN(C(=O)CC3CCCC3)CC2)c(Cl)c1,test_scaffolds
COc1ccc(S(=O)(=O)N2CC(C(N)=O)c3ccccc32)c(C)c1,test_scaffolds
COc1ccc(-c2nsc(NC(=O)c3ccoc3C)n2)cc1,test_scaffolds
NC(=O)N1CCC(NC(=O)Nc2ncc(-c3ccccc3)s2)CC1,test_scaffolds
Cc1cn(-c2ccccc2)nc1NC(=O)c1nccnc1N,test_scaffolds
O=C(Nc1nnc(-c2ccccn2)s1)c1ccc(O)c(Cl)c1,test_scaffolds
Cc1ccc(CC(=O)Nc2cnn(-c3ccccc3Cl)c2)cn1,test_scaffolds
Cc1cc(C(=O)NC(c2ccncc2)c2cc3ccccc3o2)n(C)n1,test_scaffolds
Cc1nc2ccnn2c(C)c1CCC(=O)N1CCN(CC(C)O)CC1,test_scaffolds
CC1(C)COCCN1C(=O)Cc1coc(-c2ccc(Cl)cc2)n1,test_scaffolds
Cn1cc(CNC(=O)C(C)(C)c2ccccc2Cl)cn1,test_scaffolds
Cc1ccc(CC(=O)NC2(C#N)CCC3(CC2)OCCO3)s1,test_scaffolds
Cc1nc(N2CCN(CC(C)O)CC2)c2c3c(sc2n1)CCC3,test_scaffolds
N#CC(NC(=O)c1ccc[nH]1)c1cccc(Cl)c1,test_scaffolds
COc1ccccc1C1CC1NC(=O)N1CCCC(O)C1,test_scaffolds
O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)NCc1nccs1,test_scaffolds
CC(C)c1nc(C(C)NC(=O)C2CCN(C(=O)C3CC3)CC2)cs1,test_scaffolds
Cc1c(C2CC2)n[nH]c1NC(=O)C1CCCc2ccccc21,test_scaffolds
N#CC1(NC(=O)CNc2c(F)cccc2N2CCCC2)CCCC1,test_scaffolds
COc1cccc(C(C)N2CCN(CC(C#N)CCC#N)CC2)c1,test_scaffolds
Cc1cc(SCCNS(C)(=O)=O)nc2ccccc12,test_scaffolds
Cc1ccc(C(=O)Nc2ccccc2-n2c(C)c[nH]c2=O)o1,test_scaffolds
CC(=O)c1ccc(C(=O)N2CCN(C(C)C(=O)NC3CC3)CC2)cc1,test_scaffolds
Cc1cccc2[nH]cc(CCNC(=O)C3CCC(=O)N3)c12,test_scaffolds
CN(C)C(=O)c1ccc(Cl)cc1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
COC(=O)N1CCCC(NC(=O)Nc2cccc(C(F)F)c2)C1,test_scaffolds
CNC(=O)C1CCCN(C(=O)c2cc3ccccc3c3cccnc23)C1,test_scaffolds
O=C(CC1CCCC1)N1CCCN(c2cccc(F)n2)CC1,test_scaffolds
CC(=O)N1CCCCCC1C1CCN(c2ccc(C#N)cn2)CC1,test_scaffolds
O=C(c1ccc2c(c1)OCCO2)N1CCCN(c2cccnn2)CC1,test_scaffolds
CC(C)n1c(C2CCCN(C(=O)c3ccccn3)C2)nc2ccccc21,test_scaffolds
O=C(Nc1cccc(Cl)c1)N(CC(F)F)C1CC1,test_scaffolds
CCOC(C)C(=O)C(C#N)c1nc(-c2c(F)cccc2F)cs1,test_scaffolds
Cc1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cn1,test_scaffolds
Cc1cccc(OCCN2CCN(CC(O)c3ccccc3)CC2)c1,test_scaffolds
COc1cc(C)nc(N2CCN(C(=O)C3CCC(=O)NC3)CC2)n1,test_scaffolds
CCn1c(C2CCCN2C(=O)C2CC(=O)N(C)C2)nc2ccccc21,test_scaffolds
COc1cc(-c2noc(Cn3cncn3)n2)ccc1OC(F)F,test_scaffolds
CN(c1ncnc2ccsc12)C1CCCN(c2cccnn2)C1,test_scaffolds
CCn1c(C2CCCN2C(=O)CC(F)(F)F)nc2ccccc21,test_scaffolds
CCN1CC(C(=O)Nc2ccc(-c3nc(C(C)C)no3)cc2)CC1=O,test_scaffolds
CC(C)(C)c1noc(OCc2noc(C3CC3)n2)n1,test_scaffolds
Cc1nc(C(NC(=O)c2cccc3c2OCO3)c2ccccc2)n[nH]1,test_scaffolds
CC(C(=O)N(C)CC(=O)N(C)c1ccccc1F)n1cccn1,test_scaffolds
CCN(C)C(C(=O)NCc1c[nH]nc1C)c1ccccc1,test_scaffolds
CC1CN(CC(=O)NCC2CC2)CCN1CC(O)c1ccccc1,test_scaffolds
Cc1ccc(CN(C(=O)NCCNc2ncccn2)C(C)C)s1,test_scaffolds
O=C(NCc1ccco1)C1CCCN1C(=O)COCc1ccccc1,test_scaffolds
COc1ccccc1CCN(C)Cc1nc(N)nc(N(C)C)n1,test_scaffolds
COC(=O)N1CCCC(NC(=O)Nc2ccccc2C(C)(C)C)C1,test_scaffolds
O=C(c1ccc(NC2CC2)nc1)N1CCCN(c2cccnn2)CC1,test_scaffolds
CN(C)c1cc(C(=O)N2CCCC2c2cnn(C)c2)ccn1,test_scaffolds
Cc1ccc(C(=O)Nc2cnn(-c3ccccc3S(C)(=O)=O)c2)o1,test_scaffolds
O=C(NCc1ccccn1)NC1CCCN(C(=O)c2ccccc2)C1,test_scaffolds
CC(C)n1ccnc1CN1CCCN(C(=O)Cn2cccn2)CC1,test_scaffolds
COc1ccccc1CC(=O)NC1(c2nc(C)cs2)CCCC1,test_scaffolds
CS(=O)(=O)NCCNC(=O)NC1(c2ccc(F)cc2)CCCC1,test_scaffolds
Cn1ccnc1CN1CCCN(C(=O)C2CC=CCC2)CC1,test_scaffolds
COCCN(Cc1ccccn1)C(=O)c1cccc2cccnc12,test_scaffolds
CN(c1cccnn1)C1CCN(C(=O)c2cc(C(N)=O)cs2)CC1,test_scaffolds
c1cc2c(cc1CN1CCCC(CN3CCOCC3)C1)OCCO2,test_scaffolds
C=CCN(Cc1cc(=O)n2nccc2[nH]1)CC1CCCCC1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCCC(CN2CCOCC2)C1,test_scaffolds
Cc1ccccc1OCCN1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
C=CCN(CC1CCCCC1)S(=O)(=O)c1cnn(CC)c1,test_scaffolds
O=C(NCc1cccc(C(F)(F)F)c1)N(Cc1cccnc1)C1CC1,test_scaffolds
C=CCN(CC1CCCCC1)S(=O)(=O)c1cnn(C)c1,test_scaffolds
CC1Cc2ccccc2N(C(=O)c2ccc(CNC(N)=O)cc2)C1,test_scaffolds
CCc1nn(CC(O)c2ccc(OC)c(F)c2)c(=O)c(C#N)c1CC,test_scaffolds
Cc1ccc(N(CCC#N)C(=O)CCc2ccncc2)cc1,test_scaffolds
O=C(C1CCOCC1)N1CCN(c2nc3cccnc3s2)CC1,test_scaffolds
Cc1oc(-c2cccs2)nc1C(=O)N1CCCC1c1cnn(C)c1,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1cnc3c(cnn3CC(C)C)c1)C2,test_scaffolds
COCc1ccccc1NC(=O)NCCOc1ccc(F)c(F)c1,test_scaffolds
CC(O)CN1CCN(C(=O)Cc2csc(C(C)(C)C)n2)CC1,test_scaffolds
CCc1nnsc1C(=O)Nc1nc(Sc2ccccc2)ns1,test_scaffolds
O=C(c1cc(-c2ccccc2F)on1)N1CCCC1Cn1cccn1,test_scaffolds
CC(C)n1ccnc1CN1CCCN(C(=O)C2CC=CCC2)CC1,test_scaffolds
Cc1csc(N2CCN(CC(O)CN3CCOCC3)CC2C)n1,test_scaffolds
Cc1ccc(OCCN2CCN(CC(O)c3ccccc3)CC2)cc1,test_scaffolds
Cc1ccccc1C(NS(=O)(=O)N1CCOCC1)C(C)C,test_scaffolds
O=C(c1cc(Br)c[nH]1)N1CCCC1Cn1cccn1,test_scaffolds
Cc1nc(-c2ccccn2)sc1C(=O)N1CCN(CC(C)O)CC1,test_scaffolds
Cc1cnn(CCNc2nccc(C(F)(F)F)n2)c1,test_scaffolds
COc1ccccc1C(=O)N(Cc1ccco1)C1CC1,test_scaffolds
CCC(NC(=O)C1CCCN1C(=O)c1ccco1)c1cnn(CC)c1,test_scaffolds
c1nc(N2CCCC2Cn2cncn2)c2cc[nH]c2n1,test_scaffolds
CC(C)c1n[nH]c(C(=O)NCC2CCC2)c1Br,test_scaffolds
Cc1oc(-c2ccco2)nc1COc1nc(C(C)(C)C)no1,test_scaffolds
Cn1ccnc1CN1CCCN(C(=O)C2Cc3ccccc3O2)CC1,test_scaffolds
CC(C)(C)OCc1cccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)c1,test_scaffolds
CC(C)n1cnnc1CNC(=O)c1cc2ccccc2[nH]1,test_scaffolds
CC1CN(CC(=O)N(C)CC2CC2)CCN1CC(O)c1ccccc1,test_scaffolds
Cc1nc(C)n(CC2CCCCN2Cc2nnc(C3CC3)n2C)n1,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)CCc2ccncc2)c(C)c1,test_scaffolds
CC1CN(CCOc2ccccc2)CCN1CC(O)c1ccccc1,test_scaffolds
O=C(Nc1ccc(F)cc1F)N(CC(F)F)C1CC1,test_scaffolds
Cc1ccccc1OCCC(=O)N1CCn2c(C)nnc2C1,test_scaffolds
COC(=O)c1cc2ccccc2nc1N1CCC(C(=O)OC)CC1,test_scaffolds
CC(NC(=O)CSc1ncn[nH]1)c1nc(C(C)(C)C)cs1,test_scaffolds
O=C(Nc1ccc(F)cc1Cl)N1CCC(C2OCCO2)CC1,test_scaffolds
Cc1cc(NC(=O)N2CCN(C(=O)Cc3ccccn3)CC2)no1,test_scaffolds
OCC(Cc1ccccc1)Nc1ncnc2[nH]ccc12,test_scaffolds
Cc1ccc(C(C)N(C)C(=O)Nc2ccn(Cc3cccnc3)n2)cc1,test_scaffolds
Cc1csc(N2CCN(CCc3ccncc3)CC2C)n1,test_scaffolds
CCc1nnc2n1CCN(C(=O)CCOc1c(C)cccc1C)C2,test_scaffolds
O=C(CN1CCOC(Cn2cncn2)C1)NCCc1cccs1,test_scaffolds
CC(C)N(CC1CC2C=CC1C2)C(=O)c1ccc(C(N)=O)cc1,test_scaffolds
CCOc1ccc(CC(=O)NCc2nc3cc(F)ccc3n2C)cc1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)Cc3ccccc3C)n[nH]2)cc1,test_scaffolds
CCc1noc(-c2ccc(CCNC(=O)N3CCCC(O)C3)cc2)n1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2cc(OC)ccc2OC)CC1,test_scaffolds
O=C(NC1CCc2ccccc21)N1CCC(n2cncn2)CC1,test_scaffolds
c1cc2nncn2nc1N1CCN(Cc2nnnn2C2CC2)CC1,test_scaffolds
CC(C)n1ccnc1CN1CCCN(C(=O)C2CCCO2)CC1,test_scaffolds
c1ncn(CC2CN(CC3CCCCO3)CCO2)n1,test_scaffolds
Cc1ccc2cccc(OCCCS(=O)(=O)N(C)C)c2n1,test_scaffolds
Cc1nnc2n1CCN(C(=O)C1CSc3ccccc3O1)C2,test_scaffolds
COc1cccc(C(C)N2CCN(S(N)(=O)=O)CC2)c1,test_scaffolds
Cc1cc(CN2CCN(c3ccc4nncn4n3)CC2)on1,test_scaffolds
O=C(Nc1cc(Br)ccc1-n1cccn1)C1CCOC1,test_scaffolds
CCNC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
c1ccc2oc(CN3CCN(c4ccc5nncn5n4)CC3)nc2c1,test_scaffolds
Cc1nnc2n1CCN(CC(=O)N1CC=C(c3ccccc3)CC1)C2,test_scaffolds
Fc1ccc(CCNCc2cccc3c2OCO3)c(F)c1,test_scaffolds
COc1cc(CNCCc2ccc(F)cc2F)cc2c1OCCO2,test_scaffolds
CC(C)c1nnc2n1CCN(C(C)c1nnc(-c3cccs3)o1)C2,test_scaffolds
Cn1ccnc1CN1CCCN(C(=O)C2(C#N)CCCCC2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCCN(Cc3nccn3C(C)C)CC2)on1,test_scaffolds
Cc1cc(C(=O)N2CCCN(Cc3nccn3C)CC2)on1,test_scaffolds
CC(c1nc(C2CC2)no1)N1CCN(c2ccc3nncn3n2)CC1,test_scaffolds
CC(=O)Nc1cc(F)c(F)cc1NC(=O)c1cccc2ncccc12,test_scaffolds
CCc1ccccc1OCC(=O)NCC(=O)Nc1c(C)cccc1C,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cc(C#N)ccc1OC,test_scaffolds
Cn1cc(C2CCCN2C(=O)c2cc(-c3cccs3)on2)cn1,test_scaffolds
CC(CC(=O)N1CCCN(Cc2nccn2C)CC1)n1cccc1,test_scaffolds
COc1cc(F)cc2sc(NC(=O)C3CCCO3)nc12,test_scaffolds
O=C(Nc1cc(F)ccc1N1CCCCC1)N1CCCC(O)C1,test_scaffolds
COc1ccccc1-c1noc(CSc2n[nH]c(=O)n2C)n1,test_scaffolds
Cn1cc(C(=O)Nc2sccc2C(=O)NC2CC2)ccc1=O,test_scaffolds
Cc1cc(CN2CCN(c3nnc(C)c(C)c3C(N)=O)CC2)no1,test_scaffolds
CN(C)c1ncccc1C(=O)NCc1nc(C(C)(C)C)cs1,test_scaffolds
CC(C)c1cc(CNC(=O)CCNC(=O)c2cccs2)on1,test_scaffolds
CC1Cc2ccccc2N(C(=O)C2CCN(C(=O)N(C)C)CC2)C1,test_scaffolds
Clc1cccc(-c2noc(Cn3cncn3)n2)c1,test_scaffolds
NC(=O)c1ccc(NCc2nc(-c3ccoc3)no2)cc1Cl,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2ccc(F)c(F)c2)CC1,test_scaffolds
COCCn1cc(NC(=O)Nc2ccnn2C2CCCCC2)cn1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2cc(F)ccc2OC)CC1,test_scaffolds
N#CC1(NC(=O)CNC(=O)NC2CCCCC2)CCCC1,test_scaffolds
CNC(=O)c1cccc(NC(=O)c2ccccc2N2CCCCC2)c1,test_scaffolds
COCc1c(Br)cccc1NC(=O)CCc1ccncc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)c1nnn(-c2ccccc2Cl)c1C,test_scaffolds
CCNC(=O)N1CCCC1c1nc2ccccc2n1CC,test_scaffolds
CC1CC(C)CN(C(=O)COc2ccc(CC(=O)NCCO)cc2)C1,test_scaffolds
CCN(C)c1ccc(C(=O)N2CCC(c3nncn3CC)CC2)cc1,test_scaffolds
COC(=O)C1Cc2ccccc2N1C(=O)c1cc(C)n(C(C)(C)C)n1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)c2c[nH]c(=O)[nH]2)CC1,test_scaffolds
N#Cc1cc(Cl)ccc1NCC(=O)NCc1ccco1,test_scaffolds
CC1Oc2c(cccc2C(=O)Nc2cnn(C(C)(C)C)c2)NC1=O,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)c1ccc(NC3CC3)nc1)C2,test_scaffolds
Cc1occc1C(=O)NC(C(=O)Nc1cc[nH]n1)c1ccccc1,test_scaffolds
Cc1ccccc1CNCC1CN(C2CC2)CCO1,test_scaffolds
CC(c1ccccn1)N(Cc1ccccc1)C(=O)Nc1cn[nH]c1,test_scaffolds
CCOCC(O)CN1CCN(C(=O)Cn2ccc3ccccc32)CC1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)CCc2ccncc2)cc1,test_scaffolds
Clc1cc2c(cc1SCc1nnc(C3CCC3)o1)OCCO2,test_scaffolds
CC(C)c1ccc(OCCC(=O)N2CCCN(C(N)=O)CC2)cc1,test_scaffolds
Cc1csc(N2CCN(CCCN3CCCC3=O)CC2C)n1,test_scaffolds
Cc1nc2n(n1)CC(NC(C(=O)N(C)C)c1ccccc1)CC2,test_scaffolds
Cc1ccc2oc(C(=O)N3CCN(CC(C)(C)O)CC3)cc2n1,test_scaffolds
Cc1nnc(NC(=O)CNC(C)(C)c2ccc(Cl)cc2)s1,test_scaffolds
Cc1cnc(C(=O)NC(C(=O)Nc2cc[nH]n2)c2ccccc2)cn1,test_scaffolds
Cc1nc(C(NC(=O)Cc2csc(C)n2)c2ccccc2)n[nH]1,test_scaffolds
Cc1noc(CNc2ccccc2C(=O)N2CCCC2CO)n1,test_scaffolds
O=C(c1ccnc(Oc2ccccc2)c1)N1CCCC1Cn1cccn1,test_scaffolds
COc1ccccc1CC1CCN(C(=O)C2CCC(=O)N2)CC1,test_scaffolds
CNS(=O)(=O)c1ccc(C)c(NC(=O)NC(C)C2CCCO2)c1,test_scaffolds
Cc1[nH]nc(O)c1CCNC(=O)c1ccn(-c2ccccc2Cl)n1,test_scaffolds
COC(=O)N1CCCC(NC(=O)Nc2cc(C#N)ccc2OC)C1,test_scaffolds
CCOc1ccc(C#N)cc1NC(=O)NC1CCCN(C(=O)OC)C1,test_scaffolds
NC(=O)Nc1cccc(CNC(=O)Cc2cccc(OC(F)F)c2)c1,test_scaffolds
O=C(Nc1ccc2[nH]ccc2c1)N(Cc1ccco1)CC1CCCO1,test_scaffolds
COc1cccc(-c2nsc(NC(=O)c3ccoc3C)n2)c1,test_scaffolds
CS(=O)(=O)NCCN(Cc1ccco1)c1ccccc1,test_scaffolds
COCC(C)N1CCN(C(=O)Nc2cccc3cccnc23)CC1,test_scaffolds
COCCN(C)S(=O)(=O)N1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1nc(C(C)(C)C)cs1,test_scaffolds
Cc1ccc(C)n1-c1sccc1C(=O)Nc1ccn(C)n1,test_scaffolds
CCC(NC(=O)Cc1ccccc1F)c1nc(C)cs1,test_scaffolds
NC(=O)N1CCCN(C(=O)CSc2ccccc2Cl)CC1,test_scaffolds
Cc1cc(C(=O)Nc2c(-c3ccc(F)cc3)ncn2C)c(C)s1,test_scaffolds
CC(CN1CCOCC1)Nc1nc(Cc2ccc(F)cc2)no1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCCC1c1cnn(C)c1,test_scaffolds
COC(=O)c1sc2cccc(F)c2c1CNC(=O)C1CCCO1,test_scaffolds
O=C(CC1C=CCC1)NC(c1ccncc1)c1cc2ccccc2o1,test_scaffolds
O=C(CN1CCCNC1=O)Nc1cc(-c2ccc3c(c2)CCC3)no1,test_scaffolds
Cc1cccc(CN(Cc2ccccn2)S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)N1CCCCC1Cc1ccccc1,test_scaffolds
COC(=O)C(C)NC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
CS(=O)(=O)c1ccc(OCCNc2cccc(F)n2)cc1,test_scaffolds
Cc1ccc2cc(C(=O)N3CCCCC3CN3CCOCC3)[nH]c2c1,test_scaffolds
CCC(O)CN1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
CCc1oc2ccccc2c1CN(C)C(=O)c1ccc(=O)n(C)n1,test_scaffolds
COc1cc(C)c(C(C)NC(=O)Cc2cccc(O)c2)cc1OC,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)NC(C)C(C)n1cncn1,test_scaffolds
Cc1ncc(CN(C)c2ncc3cnn(C(C)(C)C)c3n2)s1,test_scaffolds
CCc1nn(CC(O)c2ccc(C)c(C)c2)c(=O)c(C#N)c1CC,test_scaffolds
O=C(NCC(NC(=O)c1ccoc1)C1CCCCC1)c1ccoc1,test_scaffolds
CC(=O)Nc1ccc(Cl)cc1NC(=O)c1ccnc2ccccc12,test_scaffolds
c1ccc2c(N3CCCC(Cn4cncn4)C3)ncnc2c1,test_scaffolds
COc1ccc2c(c1)CCCN2C(=O)CN1CCN(CC(C)O)CC1,test_scaffolds
Cc1nnc2n1CCN(C(=O)CCOc1cccc(F)c1)C2,test_scaffolds
FC(F)(F)c1cnc(N2CCOC(Cn3cncn3)C2)c(Cl)c1,test_scaffolds
CC(C)(C)c1ccc(SCC(=O)N2CCCN(C(N)=O)CC2)cc1,test_scaffolds
O=C(NCC1(NC(=O)C2CC=CCC2)CCOCC1)C1CC=CCC1,test_scaffolds
N#CC1(NC(=O)C2CCCc3ccccc32)CCC2(CC1)OCCO2,test_scaffolds
N#Cc1cccc(NC(=O)NCCc2ccc(F)cc2F)c1,test_scaffolds
CC(O)CN1CCN(C(=O)CC2C=CCC2)CC1,test_scaffolds
O=C(Nc1cc(F)ccc1N1CCCCC1)N1CCC(CO)CC1,test_scaffolds
O=C(NCc1cscn1)C1CCCN1C(=O)Nc1ccccc1,test_scaffolds
c1cnnc(N2CCCC2CNc2cnc3ccccc3n2)c1,test_scaffolds
N#Cc1ccc(CNC2CCc3ncnn3C2)c(F)c1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2ccccc2O)CC1,test_scaffolds
O=C(NCCN1CCN(C(=O)Nc2ccccc2)CC1)C1CCCC1,test_scaffolds
CCNC(=O)CCCC(=O)N1CCN(C(=O)Oc2ccccc2)CC1,test_scaffolds
Nc1nccnc1C(=O)N1CCC(c2ccc(F)c(F)c2)CC1,test_scaffolds
COc1cc(Cl)c(NC(=O)CCc2ccncc2)cc1OC,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)NCc3nnc(C)n3C)cc2)n1,test_scaffolds
O=C(c1cc(-c2ccccc2)on1)N1CCCC1Cn1cccn1,test_scaffolds
CNc1snc(C)c1C(=O)N1CCC(N(C)c2cccnn2)CC1,test_scaffolds
Cn1c(=O)cc(C(=O)N2CCCC2Cn2cccn2)c2ccccc21,test_scaffolds
CCC(O)CN1CCN(C(=O)CC2C=CCC2)CC1,test_scaffolds
Cc1cc(C)n(CC2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)n1,test_scaffolds
Cc1cc(C)n(CC2CCCN2c2ccc(C#N)cn2)n1,test_scaffolds
CC(C)c1nc2n(n1)CC(NC(C(N)=O)c1ccc(F)cc1)CC2,test_scaffolds
Cc1cc(C)n(CC2CCCN2c2ncccc2C#N)n1,test_scaffolds
Cn1ccnc1CN1CCCN(C(=O)CN2CCCCCC2=O)CC1,test_scaffolds
C=CCn1nnnc1SC(C)c1ncc(-c2ccccc2)o1,test_scaffolds
CC(C)N1CCOC(Cn2nc(-c3ccc(F)cc3)oc2=O)C1,test_scaffolds
COc1ccnc(N2CCCCC2Cn2nc(C)cc2C)n1,test_scaffolds
O=C(c1c[nH]c2ncccc12)N1CCCC1Cn1cccn1,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1n[nH]c3c1CCC3)C2,test_scaffolds
CC(NC(=O)N1CCCC(CN2CCOCC2)C1)c1ccncc1,test_scaffolds
NC(=O)N1CCCN(C(=O)CCc2ccc3ccccc3c2)CC1,test_scaffolds
Cc1cnn(CC(=O)N2CCCN(Cc3nccn3C(C)C)CC2)c1,test_scaffolds
CCc1ccsc1C(=O)N1CCN(C(=O)Cc2ccccn2)CC1,test_scaffolds
CCC(O)CN1CCN(C(=O)c2c(C)oc(C)c2C)CC1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)CCc2cscn2)cc1F,test_scaffolds
COc1cc(CNC(=O)N2CCCC(CN3CCOCC3)C2)ccn1,test_scaffolds
Cc1ccn2c(=O)c(C(=O)N(CC(C)C)CC(F)(F)F)cnc2c1,test_scaffolds
C#Cc1cccc(NC(=O)NC(Cc2ccccc2)C(=O)NC2CC2)c1,test_scaffolds
O=S(CCN1CCCCC1Cn1cccn1)c1ccccc1,test_scaffolds
CC(C)c1nnc2n1CCN(CC=Cc1ccccc1)C2,test_scaffolds
CC(NC(=O)N1CCCC(CN2CCOCC2)C1)C1CCCO1,test_scaffolds
Cc1c(C(=O)N2CCCn3ncnc32)nnn1-c1ccccc1,test_scaffolds
Cc1cnn(-c2ccc(C(=O)N3CCN(CC(C)(C)O)CC3)cc2)c1,test_scaffolds
O=C(c1cc(C2CC2)on1)N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N3CCCC3c3cnn(C)c3)cc12,test_scaffolds
O=C(CN1CCN(CCO)CC1)Nc1nc(-c2ccco2)cs1,test_scaffolds
Cc1nnc2n1CCN(C(C)C(=O)Nc1sccc1C(N)=O)C2,test_scaffolds
O=C(NCc1ccsc1)N1CCCC(CN2CCOCC2)C1,test_scaffolds
Cc1cnccc1NC(=O)C1CCCN1C(=O)c1cccs1,test_scaffolds
CC1CCc2sc(C(=O)N3CCn4c(nnc4C(C)C)C3)cc2C1,test_scaffolds
O=C(NCc1csc(C2CC2)n1)NCC1COc2ccccc2C1,test_scaffolds
CCc1nc(CN2CCCN(c3cc(C)nc4ncnn34)CC2)no1,test_scaffolds
CC(c1ccccc1Br)N1CCN(CCO)CC1,test_scaffolds
Cc1nc(C)n(CC2CCCCN2C2CC(C)OC2=O)n1,test_scaffolds
COc1cccc(C2CCCN2C(=O)CN2CCN(CCO)CC2)c1,test_scaffolds
CC(C)(O)CN1CCN(C(=O)Cc2cn3ccccc3n2)CC1,test_scaffolds
O=C(NCCCn1cccn1)N1CCCC(CN2CCOCC2)C1,test_scaffolds
NC(=O)CNC(=O)c1cccc(OC(=O)c2ccccc2F)c1,test_scaffolds
CC(C)c1nnc2n1CCN(CCNS(=O)(=O)c1ccccc1)C2,test_scaffolds
CCc1nnsc1C(=O)N1CCC(N(C)c2cccnn2)CC1,test_scaffolds
O=C(Nc1nnc(C(F)F)s1)c1ccccc1,test_scaffolds
CCC(O)CN1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
Cn1c(=O)ccn(CC(=O)N2CCCCC2Cn2cccn2)c1=O,test_scaffolds
CC(C)C(NC(=O)CN1CCN(CCO)CC1)c1cccs1,test_scaffolds
Cc1nc(C(=O)N2CCCC2Cn2cccn2)cs1,test_scaffolds
CC(CNC(=O)N1CCCC(CN2CCOCC2)C1)Cn1cccn1,test_scaffolds
Cc1noc(CCNC(=O)NCCc2ccc(F)cc2F)n1,test_scaffolds
Cc1noc(CCCNC(=O)NCc2csc(C3CC3)n2)n1,test_scaffolds
COc1nc(C)cc(C)c1CNC(=O)NCc1csc(C2CC2)n1,test_scaffolds
CC1CC1NC(=O)NCCc1ccc(F)cc1F,test_scaffolds
COCCCCCNC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2cc(=O)c3ccccc3o2)c1,test_scaffolds
COCc1ccccc1C(=O)N1CCCN(c2cccnn2)CC1,test_scaffolds
CC(C)(O)CN1CCN(C(=O)c2ccc(-n3cccn3)c(F)c2)CC1,test_scaffolds
O=C(CCc1ccsc1)N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
N#CCc1cccc(C(=O)N2CCN(CC(O)c3ccccc3)CC2)c1,test_scaffolds
O=C(c1cc(F)cc(F)c1)N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
C=CCOc1ccccc1C(=O)N1CCCN(c2cccnn2)CC1,test_scaffolds
O=C(Cc1cccs1)N1CCCN(c2cccnn2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(CC(O)c3ccccc3)CC2)ccc1F,test_scaffolds
O=C(C1CC1c1ccco1)N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
COc1ccc2c(ccn2CC(=O)N2CCN(CC(C)(C)O)CC2)c1,test_scaffolds
CC(NC(=O)c1ccoc1)c1nc(CC(=O)Nc2ccccn2)no1,test_scaffolds
O=C(c1cc(Cl)c[nH]1)N1CCCC1Cn1cccn1,test_scaffolds
Cc1cnn(CC2CCCCN2C(=O)Cc2n[nH]c3ccccc23)c1,test_scaffolds
Cc1ccc(CC(=O)N2CCCN(c3cccnn3)CC2)s1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2c(C)cccc2Cl)CC1,test_scaffolds
CC(C)c1ocnc1C(=O)OCC1CCN(CC(F)(F)F)CC1,test_scaffolds
O=C(C1Cc2ccccc2S1)N1CCCN(c2cccnn2)CC1,test_scaffolds
Cc1csc(N2CCN(Cc3c(C)noc3C)CC2C)n1,test_scaffolds
CNS(=O)(=O)c1ccc(C)c(NC(=O)NC2CCCCC2C)c1,test_scaffolds
CC(C)(O)CN1CCN(C(=O)c2cccn2Cc2ccccc2)CC1,test_scaffolds
CC(=O)NCc1ccc(C(=O)N2CCCC2Cn2nc(C)cc2C)o1,test_scaffolds
O=C(Cc1cccs1)N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
CCC1CN(C(=O)CN2CCn3c(C)nnc3C2)CCO1,test_scaffolds
CCC(=O)N1CCN(C(C)c2ccc(OC)c(Cl)c2)CC1,test_scaffolds
O=C(CC1CCCC1)N1CCCN(C(=O)Nc2ccncc2)CC1,test_scaffolds
Cc1cnn(CC2CCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)c1,test_scaffolds
Cn1cccc1C(=O)NC(C#N)c1cccc(Cl)c1,test_scaffolds
CCc1ccccc1OCC(=O)N1CCCCC1CNC(N)=O,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
CC(c1nc(C2CC2)no1)N1CCN(Cc2cnn(CCO)c2)CC1,test_scaffolds
CCCCn1nnnc1CN1CCN(c2nc(C)cs2)C(C)C1,test_scaffolds
Cc1cnn(CC2CCCN2c2ccc(C#N)cn2)c1,test_scaffolds
O=C(NC1CC1)C(c1ccccc1)N1CCCCC1Cn1cccn1,test_scaffolds
O=C(CC1CCCC1)Nc1ccc(-c2nc[nH]n2)cc1,test_scaffolds
Cc1sc(=O)n(CCC(=O)Nc2cc(-c3cccs3)n[nH]2)c1C,test_scaffolds
CC(CNC(=O)CSc1ccc(F)c(F)c1)N1CCOCC1C,test_scaffolds
CC(=O)NCc1ccc(C(=O)N2CCCC2Cn2cc(C)cn2)o1,test_scaffolds
CCC(O)CN1CCN(C(=O)Cn2cnc3c(cnn3C)c2=O)CC1,test_scaffolds
CC(C)c1nnc2n1CCN(CCOC1CCCCC1C)C2,test_scaffolds
CC(C)(O)CN1CCN(C(=O)CC2C=CCC2)CC1,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)c1ccc(N3CCCC3)nn1)C2,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)c1ccc(-c3cnco3)cc1)C2,test_scaffolds
COCCN(C(=O)Cn1c(=O)cnc2ccccc21)c1ccncc1,test_scaffolds
Cc1nnc2ccc(N3CCN(Cc4nnnn4C4CC4)CC3)nn12,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2cc(C)on2)c1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)Nc1cccc(-c2ncc[nH]2)c1,test_scaffolds
COc1ccc(C(=O)OC(c2cnn(C)c2)C(F)(F)F)cc1OC,test_scaffolds
CC1CN(C(C(=O)N2CCCN(C(N)=O)CC2)C(C)C)CC(C)O1,test_scaffolds
CCc1noc(CSc2nnc(-c3sccc3C)o2)n1,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)C1CCc3ccccc31)C2,test_scaffolds
CCc1nc(CC(=O)N2CCN(CC(C)(C)O)CC2)cs1,test_scaffolds
CCc1nnsc1C(=O)N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
CC(=O)N1CCCC1C(=O)N1CCCCC1Cn1cccn1,test_scaffolds
Cc1oc(C)c(C(=O)N2CCN(CC(O)C(C)(C)C)CC2)c1C,test_scaffolds
c1ccc(-c2ncc(CNCCn3cccn3)cn2)cc1,test_scaffolds
O=C(c1ccc2c(c1)COC2)N1CCCN(c2cccnn2)CC1,test_scaffolds
O=C(CCC(=O)N1CCOCC1)Oc1ccc2ccccc2c1,test_scaffolds
Cc1cc(C(=O)C(C#N)c2ccccn2)c(C)n1-c1cccnc1,test_scaffolds
COC(C(=O)C(C#N)c1ccccn1)c1ccccc1,test_scaffolds
Cc1ccccc1C(NC(=O)NC(C(N)=O)c1ccccc1)C(C)C,test_scaffolds
CN(c1cccnn1)C1CCN(C(=O)c2ccc(C(N)=O)s2)CC1,test_scaffolds
O=C(Nc1cccc(CN2CCCCC2=O)c1)NC1CCCCC1,test_scaffolds
CC(C(=O)NCCc1cccs1)N1CCOC(Cn2cncn2)C1,test_scaffolds
Cn1cc(Cl)cc1C(=O)N1CCCC1Cn1cccn1,test_scaffolds
Cc1nn(C)c2sc(C(=O)N3CCCCC3Cn3cccn3)cc12,test_scaffolds
Cn1cc(C(OC(=O)c2cccc(NC(N)=O)c2)C(F)(F)F)cn1,test_scaffolds
Cc1ccc(C(=O)OC(c2cnn(C)c2)C(F)(F)F)cc1,test_scaffolds
CCCCc1cc(NC(=O)c2cnc(-c3cnn(C)c3)s2)[nH]n1,test_scaffolds
Cc1nc(SC2CCN(C)C2=O)c2c(C)c(C)sc2n1,test_scaffolds
COc1ccc2c(c1)CCCN2C(=O)COC(=O)CC1(O)CCCC1,test_scaffolds
O=C(COC(=O)c1ccc(N2CCC(O)CC2)cc1)c1ccccc1,test_scaffolds
CC(C)NC(=O)N(Cc1cccc(O)c1)C1CCC(O)CC1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3ccc(C)n3C)n[nH]2)cc1,test_scaffolds
O=C(Nc1ccc(-c2nnco2)cc1)c1sccc1OC(F)F,test_scaffolds
Cc1ccc(F)c(C(=O)N2CCN(CC(O)c3ccccc3)CC2)c1,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)c1cccn1Cc1ccccc1)C2,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2cnccn2)c1,test_scaffolds
Cc1cc(-n2cccc2)ccc1C(=O)N1CCn2c(nnc2C(C)C)C1,test_scaffolds
N#Cc1cccnc1N1CCC(C2CCCCCN2C(N)=O)CC1,test_scaffolds
CC(C)Sc1ccc(Cl)cc1NC(=O)CCn1cncn1,test_scaffolds
CC(C)(C(=O)NCCS(=O)(=O)c1ccccc1F)c1ccccc1,test_scaffolds
Cn1cccc1C(=O)Nc1ccccc1NC(=O)Cc1cccs1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCCCC2Cn2cccn2)nn1,test_scaffolds
COc1ccc(C(C#N)NC(=O)c2ccc[nH]2)c(OC)c1,test_scaffolds
CC(C)C(NC(=O)N1CCc2ccccc2C1)c1nnc2n1CCC2,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)c1cn(-c3ccccc3)nn1)C2,test_scaffolds
Nc1c(Cl)cc(NC(=O)c2cccc(-n3cncn3)c2)cc1Cl,test_scaffolds
Cc1cccn2cc(-c3ccc(NC(=O)c4cnn(C)c4C)cc3)nc12,test_scaffolds
Cc1nc(-c2ccc3ccccc3c2)n(CC(=O)N2CCCC2)n1,test_scaffolds
O=C(CC1OCCc2ccsc21)N1CCCCC1Cn1cccn1,test_scaffolds
Cc1nnc2ccc(N3CCN(CC(=O)NC(C)C4CC4)CC3)nn12,test_scaffolds
O=C(c1ccc(-n2ccnc2)cc1)N1CCCCC1Cn1cccn1,test_scaffolds
CN(C)S(=O)(=O)NCCNc1ccc2ccccc2n1,test_scaffolds
O=C(COc1cccc(NC(=O)c2ccco2)c1)Nc1ccccc1,test_scaffolds
O=S1(=O)N=C(CN2CCOc3cc(F)ccc32)Nc2ccccc21,test_scaffolds
CCCC(C(=O)OCC)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
CCCn1nnnc1CNC1(c2ccc(F)cc2)CCOCC1,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1cccc(-n3cnnn3)c1)C2,test_scaffolds
CCCn1nnnc1CSc1nncn1-c1ccc(OC)nc1,test_scaffolds
Nc1nccnc1C(=O)NCCc1ccc(F)cc1F,test_scaffolds
Cn1c(=O)n(CC(=O)Nc2cccc(-c3ncc[nH]3)c2)c2ccccc21,test_scaffolds
CN(C(=O)c1ccc(-n2cncn2)cc1)c1cc(Cl)cc(Cl)c1,test_scaffolds
Cc1ccc2oc(C(=O)N3CCN(C(=O)CCC(C)C)CC3)cc2n1,test_scaffolds
CN(C(=O)c1cncc(-c2cnn(C)c2)c1)C(C1CC1)C1CC1,test_scaffolds
N#CC1(C(=O)N2CCCN(c3cccnn3)CC2)CCCCC1,test_scaffolds
CC(Oc1cccnc1)C(=O)Nc1cc(F)cc(N2CCCC2)c1,test_scaffolds
CC(=O)N(c1nc(CN2CCCc3ccccc32)cs1)C1CC1,test_scaffolds
COc1cccc(CN(C)C(=O)NCCS(=O)c2ccccc2)c1,test_scaffolds
O=C(OCc1nc2ccccc2o1)c1ccccc1SCCO,test_scaffolds
CCN(CC)C(=O)C(c1ccccc1)N1CCN(CC(C)O)CC1,test_scaffolds
O=C(Cc1cccc2ccccc12)N1CCC(Nc2cccnn2)CC1,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)C1CSc3ccccc3O1)C2,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)c1cc3ccccc3s1)C2,test_scaffolds
CC(C)n1ccc(C(=O)OCc2nccn2Cc2ccccc2)n1,test_scaffolds
O=C(NCc1ccc(=O)[nH]c1)c1ccc(NC(=O)c2ccccc2)cc1,test_scaffolds
O=C(NCc1ccco1)Nc1ccn(Cc2cccc3cccnc23)n1,test_scaffolds
Cc1noc(OCc2coc(-c3ccccc3)n2)n1,test_scaffolds
O=S(=O)(Cc1ccc(F)cc1)NCc1ccccc1N1CCCC1,test_scaffolds
Cc1cc(C)c(S(N)(=O)=O)cc1C(=O)NCCC1CCCC1,test_scaffolds
O=C(NCc1ccccc1Cl)NC(CO)c1ccccc1,test_scaffolds
CNC(=O)Nc1ccc(NC(=O)NCCc2cc(F)cc(F)c2)cc1,test_scaffolds
CNC(=O)c1cccc(NC(=O)NCCSc2nccn2C)c1C,test_scaffolds
CCCCNC(=O)C1CCC(C)N(C(=O)NCC2CCCO2)C1,test_scaffolds
CCOc1cc2c(cc1CN1CCN(C(C)=O)CC1)OC(C)C2,test_scaffolds
CC1Cc2ccccc2N(C(=O)CCc2cscn2)C1,test_scaffolds
c1csc(-c2noc(CCc3cscn3)n2)c1,test_scaffolds
COc1cccc(SCC(=O)NCc2csc(C3CC3)n2)c1,test_scaffolds
Cc1ccccc1CN(Cc1ccccn1)C(=O)C1CCOCC1,test_scaffolds
COC(=O)C(CN1CC(C)OC(C)C1)CN1CC(C)OC(C)C1,test_scaffolds
Cn1cnnc1SCCc1nc(-c2ccc(Cl)cc2)no1,test_scaffolds
C#CCN1CCC(C(=O)OC(C)C(=O)NCc2ccccc2)CC1,test_scaffolds
O=C(Nc1nncc(-c2ccccc2)n1)N1CCCCCC1,test_scaffolds
Cc1cc(C(=O)OCC2CCCN2C(N)=O)ccc1F,test_scaffolds
CC(C)c1csc2nc(-c3ccc(-n4cccn4)nc3)[nH]c(=O)c12,test_scaffolds
Cc1oc(C)c(C(=O)N2CCN(CC(C)O)CC2)c1Br,test_scaffolds
CC(C)c1csc2nc(-c3ncccn3)[nH]c(=O)c12,test_scaffolds
COc1cccc(C(=O)Cc2nc3scc(C(C)C)c3c(=O)[nH]2)c1,test_scaffolds
CCc1ccc(C(NC(=O)Cn2ccc(=O)[nH]c2=O)C(C)(C)C)o1,test_scaffolds
Cc1ccc(S(=O)(=O)n2ccc(C(=O)NCC(F)(F)F)c2)cc1,test_scaffolds
CCC(O)CN1CCN(C(=O)c2ccc(OCC3CC3)nc2)CC1,test_scaffolds
Cc1cnn(CCNCc2cnc(-c3ccccc3)nc2)c1,test_scaffolds
Cc1occc1C(=O)Cc1nc2sc(C(C)(C)C)cc2c(=O)[nH]1,test_scaffolds
O=C1CCc2cc(-c3csc(N4CCCC4)n3)c(F)cc2N1,test_scaffolds
Cn1cc(C2CCCN2C(=O)c2ccc(C(F)(F)F)nc2)cn1,test_scaffolds
C#CCN1CCC(C(=O)NC2CCc3cc(F)ccc32)CC1,test_scaffolds
Cc1[nH]c2ccnn2c(=O)c1CC(=O)NC(CCC(C)C)C(C)(C)C,test_scaffolds
Cc1cnc(CN2CCN(CC(O)c3ccccc3)C(C)C2)cn1,test_scaffolds
Cc1cc(C)n(CC2CCCN2Cc2cnc(C)s2)n1,test_scaffolds
Cc1nc(CC(=O)N2CCN(CC(O)C(C)(C)C)CC2)cs1,test_scaffolds
CC(O)CN1CCN(CC(=O)NC(c2cccs2)C(C)C)CC1,test_scaffolds
Cc1cnn(CC2CCCN2c2cnc3ccccc3n2)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)C2CC2c2cnn(C)c2)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)CCc2c(C)noc2C)c1,test_scaffolds
N#Cc1cccc(C(=O)N2CCCN(c3cccnn3)CC2)c1,test_scaffolds
NS(=O)(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
COC(=O)c1c(SC2CCCCNC2=O)nc(=O)[nH]c1C,test_scaffolds
CCC(O)CN1CCN(C(=O)Cn2ccc3cc(OC)ccc32)CC1,test_scaffolds
Cn1cc(C2CCCN2C(=O)c2ccc(Cn3cncn3)cc2)cn1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)c3sccc3C#N)C2)n1,test_scaffolds
Clc1ccc2nc(CN3CCOC(Cn4cncn4)C3)cn2c1,test_scaffolds
CCC(O)CN1CCN(C(=O)c2cccn2Cc2ccccc2)CC1,test_scaffolds
COc1ccc(C2(c3nc(C4CCCC4)no3)CCOCC2)cc1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)c2cn(C)c3ccccc23)n1,test_scaffolds
CCOCC(O)CN1CCN(C(=O)c2cc3nc(C)ccc3o2)CC1,test_scaffolds
CC(C)c1nc2n(n1)CC(Nc1ncnc3c1cnn3C)CC2,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)CCCn2cncn2)n1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)CCc2cscn2)n1,test_scaffolds
CCC(O)CN1CCN(C(=O)c2ccnc(N(C)C)c2)CC1,test_scaffolds
CCC(O)CN1CCN(C(=O)c2ccc(-n3cccn3)c(F)c2)CC1,test_scaffolds
CCCCn1nnnc1CN1CCCCC1Cn1nc(C)cc1C,test_scaffolds
Cc1ccc(-n2cc(S(=O)(=O)NCCc3cccnc3)cn2)cc1,test_scaffolds
CCOC(=O)c1ccc(N2CCN(C3CCN(C)C3=O)CC2)nc1,test_scaffolds
NC(=O)CNC(=O)c1ccc(OC(=O)c2cccc(Cl)c2)cc1,test_scaffolds
Cc1ccc(C(=O)Oc2ccc(C(=O)NCC(N)=O)cc2)cc1C,test_scaffolds
COc1ccc(Cl)cc1NC(=O)NCCSc1nccn1C,test_scaffolds
Cc1nonc1COC(=O)c1cnn(-c2ccccc2F)c1,test_scaffolds
NC(=O)c1cccc(C(=O)Nc2cc(C3CC4CCC3C4)[nH]n2)c1,test_scaffolds
Cc1nn(C)cc1-c1csc(CC(C)n2cc(Cl)cn2)n1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)Nc3ccsc3)cs2)o1,test_scaffolds
N#Cc1cnn(CCN2CCN(Cc3cccc(Cl)c3)CC2)c1,test_scaffolds
Cc1oc(-c2ccco2)nc1CC(=O)N1CCCC1c1cnn(C)c1,test_scaffolds
Cn1cc(C2CCCN2C(=O)c2csc(-c3ncccn3)n2)cn1,test_scaffolds
Cc1cnn(CC2CCCN2c2ncccc2C#N)c1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)COCC(F)(F)F)C2)n1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)C(C)n3ccnc3)C2)n1,test_scaffolds
CC(C)(C)c1cnc(CN2CCOC(Cn3cncn3)C2)o1,test_scaffolds
c1ccc(-c2nc(CN3CCOC(Cn4cncn4)C3)cs2)cc1,test_scaffolds
c1ccc(-c2nc3c(c(N4CCCOC5CCCC54)n2)CCC3)nc1,test_scaffolds
CC(CCC1CCCO1)NS(=O)(=O)Cc1cccc(C#N)c1,test_scaffolds
COC1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)c2csc(C3CC3)n2)n1,test_scaffolds
COc1ccc(-c2noc(-c3ccco3)n2)c(OC)c1,test_scaffolds
CCc1ccc(C(=O)OC2CC(=O)N(CC(N)=O)C2)cc1,test_scaffolds
Cc1nc(NC(=O)Cc2n[nH]c3ccccc23)sc1SCC#N,test_scaffolds
Cc1ccc(-c2nc(C)c(C(C)NC(=O)c3c[nH]nn3)s2)cc1,test_scaffolds
O=C(Nc1ccccn1)N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
Cc1cc(C)n(CC2CCCN2c2cnc3ccccc3n2)n1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)c2c(C)c(C)n[nH]c2=O)n1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2cscn2)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2cnc(C3CC3)s2)c1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)c2cccn2C)n1,test_scaffolds
CCNc1cc2c(nn1)CCN(C(=O)c1cc(F)cc3[nH]cnc13)C2,test_scaffolds
Cc1cc(C(=O)N2CCCC(n3nc(C)cc3C)C2)c2[nH]ncc2c1,test_scaffolds
CC(=O)N1CCCC1C(=O)N1CCCCC1Cn1nc(C)cc1C,test_scaffolds
CCC(CC)NC(=O)Nc1ccn(Cc2cn3ccccc3n2)n1,test_scaffolds
COCC(=O)N1CCN(C(C)c2ncc(-c3ccccc3)o2)CC1,test_scaffolds
COCCN(CC(=O)N1Cc2ccccc2C1)C(=O)OC(C)(C)C,test_scaffolds
N#Cc1ccc(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c(F)c1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)c2ccc3[nH]cnc3c2)c1,test_scaffolds
NC(=O)c1cccc(CN(CC(O)c2ccc(F)cc2)C2CC2)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)CCc2ccco2)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2cc(-c3ccccc3C)n[nH]2)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2cccc3c2OCCO3)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2csc(C)n2)c1,test_scaffolds
O=C(c1cc(F)ccc1N1CCOCC1)N1CCc2sccc2C1,test_scaffolds
CCC(C(N)=O)N(C(=O)Cc1ccc2c(c1)CCO2)c1ccccc1,test_scaffolds
Nc1nccnc1C(=O)NC1CCN(c2ccc(F)cc2F)C1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)NCc1nc(-c2ccc(F)cc2)n[nH]1,test_scaffolds
CCc1cc(NCC(Cc2ccc(F)cc2)C(N)=O)n2ncnc2n1,test_scaffolds
CC(C)(C)OC(=O)NC1(C(=O)Nc2cn[nH]c2)Cc2ccccc2C1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)c2ccc[nH]2)n1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2csc(C3CC3)n2)c1,test_scaffolds
COCCC(NC(C)=O)C(=O)N1CCCC(n2nc(C)cc2C)C1,test_scaffolds
Cn1ccnc1CN1CCCN(C(=O)c2csc(C3CC3)n2)CC1,test_scaffolds
Cc1cc(C)n(C2CN(Cc3ccc(F)c4cccnc34)C2)n1,test_scaffolds
CCC(O)CN1CCN(C(=O)C2CSc3ccccc3O2)CC1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)CCNS(C)(=O)=O)C2)n1,test_scaffolds
Cn1ccnc1CN1CCCN(C(=O)c2ccc3c(c2)COC3)CC1,test_scaffolds
Cc1nnc2ccc(N3CCN(CC(=O)N(C)CC4CC4)CC3)nn12,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
Cc1nnc2ccc(N3CCN(Cc4nc(C5CC5)no4)CC3)nn12,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)c2cc(Cl)cn2C)n1,test_scaffolds
COCc1ccc(C(=O)N2CCCC(n3nc(C)cc3C)C2)cc1,test_scaffolds
CCn1c(C)cc(C(=O)CSc2cc(C#N)ccn2)c1C,test_scaffolds
CC(C)(O)CN1CCN(C(=O)CCCc2nc3ccccc3[nH]2)CC1,test_scaffolds
CCOC(C)C(=O)C(C#N)c1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COC(=O)c1ccc(NC(=O)NCCc2ccc(O)c(OC)c2)cc1,test_scaffolds
CCC(C)NC(=O)N(Cc1cccc(O)c1)C1CCC(O)CC1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)NC2CCC(C(N)=O)CC2)cc1,test_scaffolds
c1ncn(CC2CN(CCCOc3ccc4c(c3)OCO4)CCO2)n1,test_scaffolds
Cc1ccc(F)cc1C(=O)N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
COC(=O)N1CCCC(C(=O)NCc2cc3cccc(OC)c3o2)C1,test_scaffolds
NS(=O)(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
CC(O)CN1CCN(C(=O)c2ccccc2OCC2CCCO2)CC1,test_scaffolds
Oc1ccc(-n2nnnc2SC(C2CCCO2)C(F)(F)F)cc1,test_scaffolds
COc1ccc(NC(=O)NCCc2ccc(F)cc2F)cc1OC,test_scaffolds
CC1(C)CN(C(=O)c2cn3cccnc3n2)CCN1Cc1ccccc1,test_scaffolds
Cc1cccc(C)c1NC(=O)NCCc1ccc(F)cc1F,test_scaffolds
CCOC(=O)N1CCN(Cc2cc(Cl)ccc2OCC#N)CC1,test_scaffolds
COc1ccc(CCC(=O)Nc2cnn(CC(F)(F)F)c2)cc1F,test_scaffolds
NS(=O)(=O)c1ccc2c(c1)CCN2CC(=O)OCc1ccccc1,test_scaffolds
NC(=O)N1CCCN(C(=O)CCOc2ccc(F)cc2Cl)CC1,test_scaffolds
N#CCc1cccc(C(=O)N2CCCN(c3cccnn3)CC2)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2csc(C(C)C)n2)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCCc2ccc(F)cc2F)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCCc2ccc(F)cc2F)cc1,test_scaffolds
N#CCc1ccc(NC(=O)NCCc2ccc(F)cc2F)cc1,test_scaffolds
CCN(CC1CC1)C(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CCN(CC1CC1)C(=O)Nc1ccc(NC(=O)C2CC2)cc1,test_scaffolds
C#Cc1cccc(NC(=O)NCCc2ccc(F)cc2F)c1,test_scaffolds
CNC(=O)c1cccc(NC(=O)NCCc2ccc(F)cc2F)c1C,test_scaffolds
COCc1cccc(NC(=O)NCCc2ccc(F)cc2F)c1,test_scaffolds
NC(=O)c1cc(NC(=O)NCCc2ccc(F)cc2F)ccc1F,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)NCCc1ccc(F)cc1F,test_scaffolds
COCc1ccccc1NC(=O)NCCc1ccc(F)cc1F,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)NCCc2ccc(F)cc2F)c1,test_scaffolds
N#CC(C(=O)CCc1cccc(OC2CCCC2)c1)c1ccccn1,test_scaffolds
N#CC(C(=O)C1CC1c1ccc(Cl)c(Cl)c1)c1ccccn1,test_scaffolds
COCCOC(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
O=C(CCN1CCCC1=O)OCC#Cc1ccccc1,test_scaffolds
CC1(COC(=O)CCc2nc(-c3ncccn3)no2)COC1,test_scaffolds
CCSc1ccc(C(=O)OC(C)c2cccc(NC(C)=O)c2)cn1,test_scaffolds
CSc1ccc(C(=O)OC(C)c2cccc(NC(C)=O)c2)cn1,test_scaffolds
CSc1ccc(C(=O)OCCc2cccs2)cn1,test_scaffolds
CCc1cccc(C)c1NC(=O)N(Cc1ccccc1)Cc1cc[nH]n1,test_scaffolds
CN(C)c1ccccc1NC(=O)N(Cc1ccccc1)Cc1cc[nH]n1,test_scaffolds
COC(=O)c1occc1C1Nc2ccccc2C(=O)N1c1ccccc1,test_scaffolds
CSc1ccc(NC(=O)c2cccc(-n3cncn3)c2)cc1,test_scaffolds
COc1ccc(-n2cnnc2SCC(=O)NC(C)C)cn1,test_scaffolds
Cn1c(=O)oc2cc(S(=O)(=O)NC3(C(N)=O)CCCC3)ccc21,test_scaffolds
CC(O)CN1CCN(C(=O)c2csc(-c3cnccn3)n2)CC1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)c3ccnc(-n4cncn4)c3)C2)c1,test_scaffolds
CC(C)(C)C(NC(=O)CN1CCN(CCO)CC1)c1cccs1,test_scaffolds
c1cnn(CCN2CCOC(Cn3cncn3)C2)c1,test_scaffolds
COc1ccc(CCCC(=O)N2CCN(CC(C)O)CC2)cc1,test_scaffolds
CCOc1ccccc1C(=O)N1CCN(C(C)c2cccnc2)CC1,test_scaffolds
COCCn1cc(NC(=O)NC2(c3ccccc3)CCOCC2)cn1,test_scaffolds
COc1ccc(OCCNc2nccc3c2C(=O)OC3(C)C)cc1,test_scaffolds
Cc1c(O)ccc2c(Cn3cnnc3S(C)=O)cc(=O)oc12,test_scaffolds
Cc1cccc(C)c1NC(=O)CNS(=O)(=O)N1CCCCCC1,test_scaffolds
CCc1n[nH]c(SCc2nnc(-c3cccc(Cl)c3)o2)n1,test_scaffolds
CCOC(=O)c1cnn(CC(=O)N2CCc3ccccc32)c1C(F)F,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2cc(Cl)c[nH]2)c1,test_scaffolds
C=CCOC(C)C(=O)C(C#N)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
N#Cc1ccc(N2CCC(C3CCCCCN3C(N)=O)CC2)nc1,test_scaffolds
CCS(=O)(=O)N1CCN(C(C)c2ncc(-c3ccccc3)o2)CC1,test_scaffolds
CC(C)(C)c1nc(CN2CCCC(c3ccncn3)C2)no1,test_scaffolds
CC(=O)NC1(C(=O)N2CCCN(c3cccnn3)CC2)CCCCC1,test_scaffolds
CC(O)CN1CCN(C(=O)c2ccc(OCC3CC3)nc2)CC1,test_scaffolds
Cc1cc(C(C)C(=O)N2CCCN(c3cccnn3)CC2)c(C)o1,test_scaffolds
Cc1nc(CC(=O)N2CCN(CC(C)O)CC2)cs1,test_scaffolds
O=C(Nc1cccc(OCC2CCCO2)c1)c1c[nH]c(=O)[nH]1,test_scaffolds
COCc1ccc(C(=O)N(C2CC2)C2CCc3ccccc32)cc1,test_scaffolds
CCOC(=O)Nc1cccc(NC(=O)c2c(C)noc2C(C)C)c1C,test_scaffolds
Cn1ccnc1SCC(=O)NC(c1ccccc1)c1nccs1,test_scaffolds
C#CCOc1ccc(N(C)C(=O)CCNC(=O)c2cccs2)cc1,test_scaffolds
CC(NC(=O)CCCNC(=O)C1CC1)c1csc2ccccc12,test_scaffolds
O=C(NCc1ccc(F)cc1)C1CS(=O)(=O)c2ccccc2O1,test_scaffolds
N#Cc1ccc(C(=O)N2CCCN(c3cccnn3)CC2)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCCC(OCCO)C2)c1C,test_scaffolds
CC(O)CN1CCN(Cc2nnc(-c3ccccc3Cl)o2)CC1,test_scaffolds
CN(CCS(=O)c1ccccc1)C1CCCN(c2cccnn2)C1,test_scaffolds
CC(C)(O)CN1CCN(C(=O)c2ccc(-n3cnnc3)cc2)CC1,test_scaffolds
N#Cc1cccc(CS(=O)(=O)NC2CC(c3ccccc3)C2)c1,test_scaffolds
CCN(C1CCN(c2ccccc2)C1=O)S(=O)(=O)c1cnn(C)c1,test_scaffolds
CN(C)c1cc(C(F)(F)F)nc(NCC2(C(N)=O)CCOCC2)n1,test_scaffolds
Cc1nn(CC(=O)Nc2ccc3ccn(C)c3c2)c(=O)c2ccccc12,test_scaffolds
COCC(C)(NS(=O)(=O)c1ccc(C)c2ncccc12)C(N)=O,test_scaffolds
Cn1cnc(S(=O)(=O)NCCc2csc(N3CCCC3)n2)c1,test_scaffolds
CCOC(=O)c1sc2ncnc(NCc3noc(C)n3)c2c1C,test_scaffolds
Cc1ccccc1CC(=O)N1CCN(Cc2ccn(C(C)C)n2)CC1,test_scaffolds
NC(=O)c1cccnc1N1CCN(C(=O)Nc2ccccc2)CC1,test_scaffolds
NC(=O)c1cccnc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
C#Cc1cccc(NC(=O)N2CCN(c3ncccc3C(N)=O)CC2)c1,test_scaffolds
Cc1cnn(C2CN(Cc3cc(F)cc4cccnc34)C2)c1,test_scaffolds
Cc1cnn(C2CN(CC=CCN3CC(n4cc(C)cn4)C3)C2)c1,test_scaffolds
CC(O)CN1CCN(C(=O)c2cccn2Cc2ccccc2)CC1,test_scaffolds
Cc1cccc(C(=O)N(C)CC2COc3ccccc3O2)c1O,test_scaffolds
Cn1cc(C(=O)N2CCCC2Cn2cccn2)c(-c2ccncc2)n1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NCCc2ccc(F)cc2F)cc1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)NCCc2ccc(F)cc2F)c1,test_scaffolds
CCN(CC1CC1)C(=O)Nc1cnc(C(C)(C)C)nc1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NCCc1ccc(F)cc1F,test_scaffolds
CCN(CC1CC1)C(=O)Nc1cc2c(cc1SC)OCCO2,test_scaffolds
NC(=O)c1ccc(NC(=O)NCCc2ccc(F)cc2F)cc1F,test_scaffolds
N#Cc1cc(NC(=O)NCCc2ccc(F)cc2F)ccc1F,test_scaffolds
Cc1cc(NC(=O)NCCc2ccc(F)cc2F)ccc1C(N)=O,test_scaffolds
CCN(CC1CC1)C(=O)Nc1nnc(Cc2ccc(OC)cc2)s1,test_scaffolds
CCN(CC1CC1)C(=O)Nc1nnc(Cc2cccc(F)c2)s1,test_scaffolds
CCN(CC1CC1)C(=O)Nc1nnc(Cc2ccccc2F)s1,test_scaffolds
Nc1ccc2c(Br)ccc(Cl)c2n1,test_scaffolds
CCN(CC1CC1)C(=O)NCCCc1cn[nH]c1C,test_scaffolds
O=C(NC1CCC(O)CC1)NC1(c2ccc(Cl)cc2)CC1,test_scaffolds
CCN(CC1CC1)C(=O)NCCCn1c(C)nc2ccccc21,test_scaffolds
CCN(CC1CC1)C(=O)NCc1ccc(C)s1,test_scaffolds
Nc1ccc2cc(Br)cc(Cl)c2n1,test_scaffolds
Cn1nccc1CNS(=O)(=O)c1ccc(N)nc1,test_scaffolds
Clc1cccc(NCc2nc(-c3ccoc3)no2)c1,test_scaffolds
Clc1ccc(NCc2nc(-c3ccoc3)no2)cc1,test_scaffolds
Cc1ccc2cccc(NC(=O)c3ccc(F)nc3)c2n1,test_scaffolds
CC(C#N)N1CCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
Cn1nccc1CNC(=O)c1ccc(Cl)cc1O,test_scaffolds
CSc1ccc(OCC(=O)c2cccn2C)cc1,test_scaffolds
CC(NCc1cccc(F)c1F)c1nnc2ccccn12,test_scaffolds
O=C1CCC(NC(=O)c2csc(-c3ccco3)n2)CN1,test_scaffolds
Cc1cc(C(=O)NC2CCC(=O)NC2)c2c(C)noc2n1,test_scaffolds
Cc1c(C(=O)NC2CCC(=O)NC2)oc2ccc(Cl)cc12,test_scaffolds
CC1CCc2sc(C(=O)NC3CCC(=O)NC3)cc2C1,test_scaffolds
O=C1CCC(NC(=O)Nc2ccc(Cl)cc2)CN1,test_scaffolds
O=C1CCC(NC(=O)Nc2ccc(F)cc2F)CN1,test_scaffolds
O=C1CCC(NC(=O)c2cc3cccc(Br)c3o2)CN1,test_scaffolds
CCn1ccc(=O)n(CC(=O)N2CCOCC2)c1=O,test_scaffolds
N#CCc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
COCc1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
CC1(C)CN(C(=O)c2sccc2Br)CCO1,test_scaffolds
O=C(Nc1ncccn1)c1sccc1Br,test_scaffolds
CC(C)Oc1ncccc1NC(=O)c1sccc1Br,test_scaffolds
Cc1nn(C)c2ncc(CNCc3nccs3)cc12,test_scaffolds
O=C(Nc1ccc(Br)cn1)c1ccc2cc[nH]c2c1,test_scaffolds
O=C(Nc1ccc(Cl)cn1)c1ccc2cc[nH]c2c1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NC1CCOCC1,test_scaffolds
O=C(c1sccc1Br)N1CCCOCC1,test_scaffolds
O=C(Nc1ccc(O)cc1)c1ccc2cc[nH]c2c1,test_scaffolds
Cc1cc(NC(=O)c2nccc3ccccc23)[nH]n1,test_scaffolds
Cc1cc(NC(=O)c2ccc3ncccc3c2)[nH]n1,test_scaffolds
CN(C(=O)c1ccc2cc[nH]c2c1)c1ccccc1F,test_scaffolds
COc1ccc(O)c(C(=O)NCc2cscn2)c1,test_scaffolds
O=C(NCc1cscn1)c1ccc(Cl)cc1O,test_scaffolds
COc1cccc(C(=O)NCc2cscn2)c1O,test_scaffolds
O=S(=O)(NCc1cscn1)c1sccc1Br,test_scaffolds
Cc1cccc(C(=O)NC2COc3ccccc32)c1O,test_scaffolds
COc1cccc(C(=O)NC2COc3ccccc32)c1O,test_scaffolds
COc1ccc(O)c(C(=O)NC2COc3ccccc32)c1,test_scaffolds
N#CC1(C(=O)NCCOC2CCCCC2)CCCC1,test_scaffolds
Cc1cn(CC(=O)NC2CCCCCC2)nc1N,test_scaffolds
Cc1ccc(Cl)c(OCC(=O)N2CCCCC2)c1,test_scaffolds
CC(C)c1ccccc1OCC(=O)N1CCCCC1,test_scaffolds
COc1cc(C)ccc1OCC(=O)N1CCCCC1,test_scaffolds
CC(Oc1ccccc1F)C(=O)N1CCCCC1,test_scaffolds
CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CC1,test_scaffolds
O=C(NCCOc1ccccc1)Oc1ccccc1,test_scaffolds
CCOC(=O)CCCNc1ccc2ccccc2n1,test_scaffolds
O=C(N1CCOCC1)C1(c2ccc(Cl)cc2)CC1,test_scaffolds
CCCc1cc(C(=O)N2CCOCC2)sc1C,test_scaffolds
CCOC(=O)C(CC)Sc1nnnn1C1CCCC1,test_scaffolds
Cc1ccc(OCc2nccn2C(F)F)c(C)c1,test_scaffolds
FC(F)n1ccnc1COc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2)c(Cl)c1,test_scaffolds
Cc1nn(C)c2sc(C(=O)NCC(N)=O)cc12,test_scaffolds
CCCC(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
CCC(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
CCOCC(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
C=CCNS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
CC(C)N(Cc1cccc(Cl)c1)C(=O)C1CC1,test_scaffolds
CS(=O)(=O)N(CC1CCCO1)CC1CCCO1,test_scaffolds
O=C(c1ccc(-n2cccn2)cc1)N1CCCCCC1,test_scaffolds
O=S(=O)(NCCc1nnc2ccccn12)c1ccccc1,test_scaffolds
CC(c1cc2ccccc2o1)N(C)C(=O)c1ccco1,test_scaffolds
Cn1cnnc1-c1ccc(NC(=O)c2cccs2)cc1,test_scaffolds
CCOC(=O)CCCNC(=O)c1ccc2ncccc2c1,test_scaffolds
OC(Cc1ccccc1)C1NCCc2ccccc21,test_scaffolds
CC(=O)c1ccc(NC(=O)c2coc3ccccc23)cc1,test_scaffolds
N#Cc1ccc(NC(=O)c2coc3ccccc23)cc1,test_scaffolds
CC(=O)c1ccccc1NC(=O)c1coc2ccccc12,test_scaffolds
CN(C(=O)c1coc2ccccc12)c1cccc(C#N)c1,test_scaffolds
O=C(NCc1ccc(Br)cc1)C1COc2ccccc21,test_scaffolds
N#Cc1c(F)cccc1NC(=O)c1coc2ccccc12,test_scaffolds
N#Cc1c(F)cccc1S(=O)(=O)N1CCc2ccccc21,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1cccc(F)c1C#N,test_scaffolds
CN(CC1CC1)S(=O)(=O)c1cccc(F)c1C#N,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1cccc(F)c1C#N,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2cc(C#N)ccc2C)s1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2cc(C#N)ccc2C)[nH]1,test_scaffolds
Cc1ccc(C#N)cc1S(=O)(=O)N1CCCC1C(N)=O,test_scaffolds
O=C1CCN(c2cc(-c3ccncc3)nc(-c3ccccc3)n2)CC1,test_scaffolds
Cc1ccc(-c2nc(-c3ccncc3)cc(N3CCC(=O)CC3)n2)cc1,test_scaffolds
O=C1CCN(c2cc(-c3ccncc3)nc(-c3cccc(F)c3)n2)CC1,test_scaffolds
O=C1CCN(c2cc(-c3ccncc3)nc(-c3ccccc3F)n2)CC1,test_scaffolds
O=C1CCN(c2cc(-c3ccncc3)nc(-c3ccncc3)n2)CC1,test_scaffolds
O=C1CCN(c2cc(-c3ccncc3)nc(-c3ccc(F)cc3)n2)CC1,test_scaffolds
C=CC12OC3C(O)C4CC3C1C4C(=O)N2c1ccccc1C,test_scaffolds
C=CC12OC3C(O)C4CC3C1C4C(=O)N2c1cccc(C)c1,test_scaffolds
C=CC12OC3C(O)C4CC3C1C4C(=O)N2c1ccc(C)cc1,test_scaffolds
C=CC12OC3C(O)C4CC3C1C4C(=O)N2c1c(C)cccc1C,test_scaffolds
C=CC12OC3C(O)C4CC3C1C4C(=O)N2c1ccc(C)cc1C,test_scaffolds
C=CC12OC3C(O)C4CC3C1C4C(=O)N2c1ccccc1OC,test_scaffolds
C=CC12OC3C(O)C4CC3C1C4C(=O)N2c1ccc(OC)cc1,test_scaffolds
C=CC12OC3C(O)C4CC3C1C4C(=O)N2c1ccc(OCC)cc1,test_scaffolds
C=CCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccccc1C,test_scaffolds
C=CCC12OC3C(O)C4CC3C1C4C(=O)N2c1cccc(C)c1,test_scaffolds
C=CCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccc(C)cc1,test_scaffolds
C=CCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccccc1OC,test_scaffolds
C=CCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccc(OC)cc1,test_scaffolds
C=CCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccc(OCC)cc1,test_scaffolds
C#CCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccccc1C,test_scaffolds
C#CCC12OC3C(O)C4CC3C1C4C(=O)N2c1cccc(C)c1,test_scaffolds
C#CCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccc(C)cc1,test_scaffolds
C#CCC12OC3C(O)C4CC3C1C4C(=O)N2c1c(C)cccc1C,test_scaffolds
C#CCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccc(C)cc1C,test_scaffolds
C#CCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccccc1OC,test_scaffolds
C#CCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccc(OC)cc1,test_scaffolds
C#CCC12OC3C(O)C4CC3C1C4C(=O)N2c1ccc(OCC)cc1,test_scaffolds
Cc1cccc(CCn2c(=O)[nH]c3ccccc3c2=O)c1,test_scaffolds
Cc1ccc(CCn2c(=O)[nH]c3ccccc3c2=O)cc1,test_scaffolds
Cc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)c(C)c1,test_scaffolds
Cc1ccc(-c2nc3cc(-n4cnnc4)ccc3o2)cc1C,test_scaffolds
COc1ccc(Sc2nnc(C)n2N)c(N)c1,test_scaffolds
CCc1nnc(Sc2ccc(OC)cc2N)n1N,test_scaffolds
CCc1nnc(Sc2ccc(N)cc2OC)n1N,test_scaffolds
COc1cc(N)ccc1Sc1nnc(C)n1N,test_scaffolds
CCc1nnc(Sc2c(N)cccc2Cl)n1N,test_scaffolds
Cc1nnc(Sc2c(N)cccc2Cl)n1N,test_scaffolds
Cc1nnc(Sc2ccc(Cl)cc2N)n1N,test_scaffolds
CCc1nnc(Sc2ccc(Cl)cc2N)n1N,test_scaffolds
Cc1nnc(Sc2ccc(N)cc2Cl)n1N,test_scaffolds
CCc1nnc(Sc2ccc(N)cc2Cl)n1N,test_scaffolds
CCc1nnc(Sc2ccc(C(F)(F)F)cc2N)n1N,test_scaffolds
Cc1nnc(Sc2ccc(C(F)(F)F)cc2N)n1N,test_scaffolds
Nc1cc(C(F)(F)F)ccc1Sc1nncn1N,test_scaffolds
CCc1nnc(Sc2ccc(C#N)cc2N)n1N,test_scaffolds
CCCOC(=O)c1ccc(Sc2nnc(CC)n2N)c(N)c1,test_scaffolds
CCOC(=O)c1ccc(Sc2nnc(CC)n2N)c(N)c1,test_scaffolds
CCc1nnc(Sc2ccc(C(=O)OC)cc2N)n1N,test_scaffolds
CCc1nnc(Sc2ccc(C(=O)OC(C)C)cc2N)n1N,test_scaffolds
CCc1nnc(Sc2ccc(C(N)=O)cc2N)n1N,test_scaffolds
Cc1nnc(Sc2ccc(C(N)=O)cc2N)n1N,test_scaffolds
COC(=O)c1ccc(Sc2nnc(C)n2N)c(N)c1,test_scaffolds
CCOC(=O)c1ccc(Sc2nnc(C)n2N)c(N)c1,test_scaffolds
Cc1nnc(Sc2ccc(C(=O)OC(C)C)cc2N)n1N,test_scaffolds
CCCOC(=O)c1ccc(Sc2nnc(C)n2N)c(N)c1,test_scaffolds
CCCCOC(=O)c1ccc(Sc2nnc(C)n2N)c(N)c1,test_scaffolds
CCCCOC(=O)c1ccc(Sc2nncn2N)c(N)c1,test_scaffolds
CCCOC(=O)c1ccc(Sc2nncn2N)c(N)c1,test_scaffolds
CCOC(=O)c1ccc(Sc2nncn2N)c(N)c1,test_scaffolds
CC(C)OC(=O)c1ccc(Sc2nncn2N)c(N)c1,test_scaffolds
COC(=O)c1ccc(Sc2nncn2N)c(N)c1,test_scaffolds
NC(=O)c1ccc(Sc2nncn2N)c(N)c1,test_scaffolds
NC(=O)c1cc(N)ccc1Sc1nncn1N,test_scaffolds
Cc1nnc(Sc2ccc(N)cc2C(N)=O)n1N,test_scaffolds
CCc1nnc(Sc2ccc(N)cc2C(N)=O)n1N,test_scaffolds
COC(=O)c1cc(N)ccc1Sc1nncn1N,test_scaffolds
COC(=O)c1cc(N)ccc1Sc1nnc(C)n1N,test_scaffolds
CCc1nnc(Sc2ccc(N)cc2C(=O)OC)n1N,test_scaffolds
CCOC(=O)c1cc(N)ccc1Sc1nnc(CC)n1N,test_scaffolds
CCOC(=O)c1cc(N)ccc1Sc1nnc(C)n1N,test_scaffolds
CCOC(=O)c1cc(N)ccc1Sc1nncn1N,test_scaffolds
CC(C)OC(=O)c1cc(N)ccc1Sc1nncn1N,test_scaffolds
Cc1nnc(Sc2ccc(N)cc2C(=O)OC(C)C)n1N,test_scaffolds
CCc1nnc(Sc2ccc(N)cc2C(=O)OC(C)C)n1N,test_scaffolds
CCCOC(=O)c1cc(N)ccc1Sc1nnc(CC)n1N,test_scaffolds
CCCOC(=O)c1cc(N)ccc1Sc1nnc(C)n1N,test_scaffolds
CCCOC(=O)c1cc(N)ccc1Sc1nncn1N,test_scaffolds
CCCCOC(=O)c1cc(N)ccc1Sc1nncn1N,test_scaffolds
CCCCOC(=O)c1cc(N)ccc1Sc1nnc(C)n1N,test_scaffolds
CCc1nnc(Sc2ccc(N)cc2C#N)n1N,test_scaffolds
CCc1nnc(Sc2c(N)cc(C(N)=O)cc2Cl)n1N,test_scaffolds
Cc1nnc(Sc2c(N)cc(C(N)=O)cc2Cl)n1N,test_scaffolds
NC(=O)c1cc(N)c(Sc2nncn2N)c(Cl)c1,test_scaffolds
CCc1nnc(Sc2c(N)cc(C(=O)OC)cc2Cl)n1N,test_scaffolds
COC(=O)c1cc(N)c(Sc2nnc(C)n2N)c(Cl)c1,test_scaffolds
COC(=O)c1cc(N)c(Sc2nncn2N)c(Cl)c1,test_scaffolds
CCOC(=O)c1cc(N)c(Sc2nncn2N)c(Cl)c1,test_scaffolds
CCOC(=O)c1cc(N)c(Sc2nnc(C)n2N)c(Cl)c1,test_scaffolds
CCOC(=O)c1cc(N)c(Sc2nnc(CC)n2N)c(Cl)c1,test_scaffolds
Cc1nnc(Sc2c(N)cc(C(=O)OC(C)C)cc2Cl)n1N,test_scaffolds
CC(C)OC(=O)c1cc(N)c(Sc2nncn2N)c(Cl)c1,test_scaffolds
CCCOC(=O)c1cc(N)c(Sc2nncn2N)c(Cl)c1,test_scaffolds
CCCOC(=O)c1cc(N)c(Sc2nnc(C)n2N)c(Cl)c1,test_scaffolds
CCCCOC(=O)c1cc(N)c(Sc2nncn2N)c(Cl)c1,test_scaffolds
O=S(=O)(NCC1CCC1)c1cnn(-c2ccccn2)c1,test_scaffolds
O=C(Cc1ccc(Cl)c(Cl)c1)C1CCOCC1,test_scaffolds
Cn1c(=O)[nH]cc(C(=O)Nc2cccc3cccnc23)c1=O,test_scaffolds
CC1(C)OC(=O)C(C(=O)Nc2ccc3ccccc3c2)C(=O)O1,test_scaffolds
O=c1c2c(c1=O)C1CCCCCC1c1cc3c(cc1-2)OCO3,test_scaffolds
COC(=O)c1oc(NC(C)=O)cc1-c1ccccc1,test_scaffolds
Cc1c(C(=O)Nc2ccccc2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
O=C1COCC(C(O)c2ccc(NC(=O)C3CC3)cc2)N1,test_scaffolds
CN1C(=O)COC2CN(S(=O)(=O)c3ccccc3)CC21,test_scaffolds
Cn1c(=O)[nH]cc(C(=O)NCCc2c[nH]c3ccccc23)c1=O,test_scaffolds
Fc1ccccc1CSc1ccc(-n2cccn2)nn1,test_scaffolds
O=C(CSc1ccc(-n2cccn2)nn1)NC1CCCCC1,test_scaffolds
O=C(CSc1ccc(-n2cccn2)nn1)c1ccccc1,test_scaffolds
COc1cccc(C(=O)CSc2ccc(-n3cccn3)nn2)c1,test_scaffolds
O=C(CSc1ccc(-n2cccn2)nn1)NCc1cccs1,test_scaffolds
COc1ccc(CSc2ccc(-n3cccn3)nn2)cc1,test_scaffolds
c1ccn2cc(CSc3ccc(-n4cccn4)nn3)nc2c1,test_scaffolds
O=C(Cn1nc2ncccn2c1=O)NC1CCCC1,test_scaffolds
COCCc1nnc(NC(=O)c2ccc3c(c2)CCCC3)o1,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1cccc(C#N)c1,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1ccccc1Cl,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1ccc(F)c(F)c1,test_scaffolds
COC(=O)c1ccc(C(=O)NCC(O)c2sccc2C)cc1,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1ccccc1Br,test_scaffolds
Cc1ccsc1C(O)CNS(=O)(=O)c1c(C)noc1C,test_scaffolds
COc1ccc(CCNC(=O)NCC(O)c2sccc2C)cc1,test_scaffolds
O=C(NCC(O)c1cccc2ccccc12)c1cnccn1,test_scaffolds
O=C(NCC(O)c1cccc2ccccc12)c1ccc2c(c1)OCO2,test_scaffolds
O=C(NCC(O)c1cccc2ccccc12)c1cnc2ccccc2n1,test_scaffolds
Cc1cccc(S(=O)(=O)NCC(O)c2cccc3ccccc23)c1,test_scaffolds
O=S(=O)(NCC(O)c1cccc2ccccc12)c1ccccc1F,test_scaffolds
O=C(NCc1cccs1)NCC(O)c1cccc2ccccc12,test_scaffolds
CCSc1nnc(NC(=O)C(c2ccccc2)n2cccc2)s1,test_scaffolds
O=C(c1cccnc1)N1CC(c2nc(C3CC3)no2)C1,test_scaffolds
O=C(c1ccc2[nH]ccc2c1)N1CC(c2nc(C3CC3)no2)C1,test_scaffolds
COc1ccc(CCNC(=O)N2CC(c3nc(C4CC4)no3)C2)cc1,test_scaffolds
O=c1cc(-c2ccc(F)cc2)ncn1CCNS(=O)(=O)C1CC1,test_scaffolds
COc1ccc(-c2cc(N3CCN(C(=O)C(C)C)CC3)ncn2)cc1,test_scaffolds
O=C(Nn1cnnc1)C1CCN(c2cc(-n3ccnc3)ncn2)CC1,test_scaffolds
O=C(Nc1nc2c(s1)CCCC2)c1coc(NC(=O)C2CC2)n1,test_scaffolds
O=C(COc1ccc2ccccc2c1)NCC1(O)CCOCC1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1ccccc1,test_scaffolds
N#Cc1cccc(C(=O)NCC(O)Cc2ccccc2)c1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1ccccc1Cl,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1cccc(Cl)c1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1c(F)cccc1F,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1ccc(F)c(F)c1,test_scaffolds
Cc1cc(C)c(C(=O)NCC(O)Cc2ccccc2)c(C)c1,test_scaffolds
CCOc1ccc(C(=O)NCC(O)Cc2ccccc2)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)NCC(O)Cc2ccccc2)c1,test_scaffolds
CCSc1ccccc1C(=O)NCC(O)Cc1ccccc1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1ccccc1C(F)(F)F,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1cccc(Br)c1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1ccccc1Br,test_scaffolds
CC(O)(CNC(=O)c1cc2ccccc2o1)c1ccccc1,test_scaffolds
CC(O)(CNC(=O)c1nc2ccccc2s1)c1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)NCC(C)(O)c1ccccc1,test_scaffolds
CC(O)(CNC(=O)Nc1ccccc1Cl)c1ccccc1,test_scaffolds
CCOc1ccc(NC(=O)NCC(C)(O)c2ccccc2)cc1,test_scaffolds
COc1ccc(CCNC(=O)NCC(C)(O)c2ccccc2)cc1,test_scaffolds
COc1ccc(NC(=O)NCC(C)(O)c2ccccc2)c(OC)c1,test_scaffolds
CSc1ccccc1C(=O)NCc1cc(C)oc1C,test_scaffolds
Cc1cc(CNC(=O)c2ccc(F)cc2Cl)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2cc(-c3ccco3)on2)c(C)o1,test_scaffolds
CCCCOc1ccc(C(=O)NCc2cc(C)oc2C)cc1,test_scaffolds
Cc1cc(CNC(=O)C(c2ccccc2)c2ccccc2)c(C)o1,test_scaffolds
COc1ccc(Br)c(C(=O)NCc2cc(C)oc2C)c1,test_scaffolds
Cc1cc(CNC(=O)c2cc(Br)ccc2Cl)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)Nc2cccs2)c(C)o1,test_scaffolds
O=C1CC(NC(=O)c2cccc3ccccc23)CN1,test_scaffolds
O=C1CC(NC(=O)C(c2ccccc2)c2ccccc2)CN1,test_scaffolds
O=C1CC(NC(=O)Nc2ccccc2Cl)CN1,test_scaffolds
COc1ccc(CCNC(=O)NC2CNC(=O)C2)cc1,test_scaffolds
O=C1CC(NC(=O)Nc2ccccc2C(F)(F)F)CN1,test_scaffolds
CN(CC(=O)N1CCC2(CC1)OCCO2)c1nc2ccccc2s1,test_scaffolds
Cn1nc(C(=O)NCCn2nc(-n3cccn3)ccc2=O)ccc1=O,test_scaffolds
CC1CCCCC1NC(=O)c1ccc(-n2cccn2)nn1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)c1ccc(-n2cccn2)nn1,test_scaffolds
CN(C(=O)C1COCC(=O)N1Cc1ccccc1)c1ccccc1,test_scaffolds
O=C(Nc1ccccc1Cl)C1COCC(=O)N1Cc1ccccc1,test_scaffolds
Cc1cccc(NC(=O)C2COCC(=O)N2Cc2ccccc2)c1C,test_scaffolds
Cc1cc(=O)n(CC(=O)N=c2[nH]c3ccccc3[nH]2)cn1,test_scaffolds
O=C(Nc1ccccn1)c1ccc(Oc2ncccn2)cc1,test_scaffolds
O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1ccon1,test_scaffolds
COc1cccc(NC(=O)Nc2nnc(-c3ccc(F)cc3F)o2)c1,test_scaffolds
Cc1ccnc(Oc2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2)n1,test_scaffolds
Cc1noc(CNC(=O)C2CCN(C(=O)c3ccccn3)CC2)n1,test_scaffolds
COCC(C)(O)CNC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
Cc1cncn(CC(=O)NCCc2c[nH]c3ccccc23)c1=O,test_scaffolds
CCOC(=O)C1CCCN(c2nc(N3CCCC3)c3nn[nH]c3n2)C1,test_scaffolds
O=C(Cc1cccs1)NCCn1cnc(-c2ccccc2)cc1=O,test_scaffolds
NC(=O)c1ccccc1NC(=O)Cn1nc(-n2cccn2)ccc1=O,test_scaffolds
O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1nccs1,test_scaffolds
O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)Cn1nc(-n2cccn2)ccc1=O,test_scaffolds
CSc1ccccc1NC(=O)Cn1nc(-n2cccn2)ccc1=O,test_scaffolds
Cc1ccc(NC(=O)C(C)n2nc(-n3cccn3)ccc2=O)cc1F,test_scaffolds
Cc1cc(C)n(-c2ccc(=O)n(C(C)C(=O)Nc3cc(C)on3)n2)n1,test_scaffolds
C=C(C)COc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2,test_scaffolds
Cc1nc(NCCc2ccccc2)c2ccccc2n1,test_scaffolds
COc1ccc(C2(C(=O)Nc3nnc(C)s3)CCOCC2)cc1,test_scaffolds
Cn1ccc2c(NC(=O)c3cn(C)c4ccccc34)cccc21,test_scaffolds
CC(C)CN1C(=O)c2ccccc2C(C(=O)NC(C)C)C12CCCC2,test_scaffolds
COc1cccc2c1ccn2CCC(=O)Nc1cccc2[nH]ccc12,test_scaffolds
COCCn1ccc2c(NC(=O)c3cn(C)c4ccccc34)cccc21,test_scaffolds
Cn1cc(C(=O)NCc2ccccn2)c2ccccc2c1=O,test_scaffolds
O=C(Nc1ccc2cc[nH]c2c1)C1(c2ccccc2)CCOCC1,test_scaffolds
CC(=O)c1cn(CCC(=O)Nc2cccc3[nH]ccc23)c2ccccc12,test_scaffolds
CC1CC1C(=O)N1CCN(CC=Cc2ccccc2)CC1,test_scaffolds
CC(=O)N1Cc2ccccc2CC1C(=O)NCc1nc2ccccc2[nH]1,test_scaffolds
O=C(NCc1nc2ccccc2[nH]1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
O=C1CCC(C(=O)Nc2ccccc2Oc2ccccc2)N1,test_scaffolds
CC1CC=CCC1COC(=O)CCCc1nc2ccccc2c(=O)[nH]1,test_scaffolds
Cc1cccc(CCCOC(=O)c2cncc(Br)c2)n1,test_scaffolds
O=C(OCC1CCCCO1)C1CCCN1C(=O)c1cccs1,test_scaffolds
COC(=O)c1ccc(OC)cc1OC(=O)C1CCCC1,test_scaffolds
O=C(c1ccccc1)N1CCN(C(=O)c2ccc(=O)[nH]c2)CC1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)CC1CCCCC1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1cc(F)c(F)c(F)c1F,test_scaffolds
CCC(CC)C(=O)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1,test_scaffolds
CC1CCCCN1C(=O)CCNS(=O)(=O)c1ccccc1F,test_scaffolds
Cc1nc(CC(=O)Nc2ccnn2C2CCCCC2)cs1,test_scaffolds
CC(C)n1nccc1NC(=O)COc1cccc2c1OC(C)(C)C2,test_scaffolds
Cc1csc(NC(=O)CSc2ccc(-n3ccnc3)nn2)n1,test_scaffolds
c1ccn2cc(CSc3ccc(-n4ccnc4)nn3)nc2c1,test_scaffolds
Cc1ccc2nc3c(c(C(=O)N(CC(N)=O)C(C)C)c2c1)CCCC3,test_scaffolds
CC(C)N(CC(N)=O)C(=O)CSc1nc2ccccc2o1,test_scaffolds
CC(C)N(CC(N)=O)C(=O)c1ccc(-c2ccc(Cl)cc2)s1,test_scaffolds
CC(C)N(CC(N)=O)C(=O)c1cccnc1Sc1ccccc1,test_scaffolds
CC(C)N(CC(N)=O)C(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
CC(C)N(CC(N)=O)C(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N3CCC3)cc2)c1C,test_scaffolds
O=C(Cn1c(SC(F)F)nc2ccccc21)N1CCC1,test_scaffolds
Cc1cc(NC(=O)Cn2c(C)cc3ccccc32)no1,test_scaffolds
NC(=O)CNC(=O)c1sc(-c2ccccc2)nc1-c1ccccc1,test_scaffolds
O=C(CN1CCOC2CCCCC21)NC(C1CC1)C1CC1,test_scaffolds
CCC1c2ccsc2CCN1C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
CC1CN(CCC(=O)Nc2cccc(C#N)c2)CC(c2ccccc2)O1,test_scaffolds
CCC(C)C(NC(=O)Cc1c(C)nc2ccccc2c1C)C(N)=O,test_scaffolds
CCC(C)C(NC(=O)CSc1nc2ccccc2o1)C(N)=O,test_scaffolds
NC(=O)C1CCCCN1C(=O)COc1ccc(Cl)cc1Cl,test_scaffolds
CCOCCSc1nnnn1CC1CCCO1,test_scaffolds
N#CCCCSc1nnnn1CC1CCCO1,test_scaffolds
O=C(COc1ccc(N2CCCC2=O)cc1)OC1CCCC1,test_scaffolds
COc1ccc(COC(=O)c2occc2C)cc1OC,test_scaffolds
Cc1nc(CC(=O)Nc2ccc(OCc3ccccc3)cc2)cs1,test_scaffolds
O=C(c1ccccc1-n1cnnn1)N1CCCc2ccccc21,test_scaffolds
CC(=O)N1Cc2ccccc2CC1C(=O)N1CCCCCC1,test_scaffolds
CC(=O)N1Cc2ccccc2CC1C(=O)N1CCN(C)CC1,test_scaffolds
COC(=O)CCNC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
CCCCCNC(=O)COc1cccc2cccnc12,test_scaffolds
CCOc1ccc(COC(=O)c2occc2C)cc1OC,test_scaffolds
CCN1CCN(C(=O)C2Cc3ccccc3CN2C(C)=O)CC1,test_scaffolds
CCN1CCN(C(=O)c2cc(-c3cccnc3)nc3ccccc23)CC1,test_scaffolds
CCOc1ccc(CC(=O)N(C)Cc2ccccc2)cc1,test_scaffolds
CCC1CCCCN1C(=O)CCNS(=O)(=O)c1ccccc1F,test_scaffolds
CC(C)C(NC(=O)c1ccccc1)C(=O)NCC1CCCO1,test_scaffolds
CC(=O)NC(C)C(=O)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
CC(NC(N)=O)C(=O)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)CC1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccccc1C(C)=O,test_scaffolds
CCNC(=O)CN(CC)C(=O)c1occc1-c1ccccc1,test_scaffolds
CCOc1ccc(C(=O)Nc2n[nH]c(-c3ccc(OC)cc3)n2)cc1,test_scaffolds
COc1ccc(-c2nc(NC(=O)c3ccccc3C)n[nH]2)cc1,test_scaffolds
COc1ccc(-c2nc(NC(=O)c3cccc(N(C)C)c3)n[nH]2)cc1,test_scaffolds
COc1ccc(-c2nc(NC(=O)c3ccc(N(C)C)cc3)n[nH]2)cc1,test_scaffolds
COc1ccc(-c2nc(NC(=O)c3cccc(C)c3)n[nH]2)cc1,test_scaffolds
COCc1cccc(C(=O)Nc2n[nH]c(-c3ccc(OC)cc3)n2)c1,test_scaffolds
COc1ccc(-c2nc(NC(=O)c3ccoc3C)n[nH]2)cc1,test_scaffolds
COc1ccc(-c2nc(NC(=O)c3ccc(C)c(OC)c3)n[nH]2)cc1,test_scaffolds
CN(CCOc1ccccc1F)C(=O)C1(c2ccccc2)CC1,test_scaffolds
CN(CCOc1ccccc1F)C(=O)c1ccc[nH]1,test_scaffolds
CN(CCOc1cccc(Cl)c1)C(=O)c1ccc[nH]1,test_scaffolds
CC(NC(=O)Nc1ccccc1)C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(C)Cc3ccccc3C(F)(F)F)cc12,test_scaffolds
CN(CCOc1ccc(F)cc1)C(=O)c1ccc[nH]1,test_scaffolds
CC(NC(=O)c1ccccc1Cl)C(=O)NC(C)c1ccncc1,test_scaffolds
Cc1ccc(C(=O)NC(C(=O)NC(C)c2ccncc2)C(C)C)cc1,test_scaffolds
CC(NC(=O)C(NC(=O)c1ccc(F)cc1)C(C)C)c1ccncc1,test_scaffolds
CC(NC(=O)c1ccc(Cl)cc1)C(=O)NC(C)c1ccncc1,test_scaffolds
CC(NC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1ccc(Cl)cc1,test_scaffolds
CC(=O)Nc1sc(-c2ccccc2)c(C)c1C(=O)N1CCOCC1,test_scaffolds
CC(=O)NC(C)C(=O)Nc1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
O=C(Oc1ccccc1Br)c1ccncc1,test_scaffolds
C=CCc1ccc(OC(=O)c2ccccc2S(C)(=O)=O)c(OC)c1,test_scaffolds
C=CCc1ccc(OC(=O)C2CCCC2)c(OC)c1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1ccccc1-n1cnnn1,test_scaffolds
O=C(Nc1cc(Cl)ccc1F)c1n[nH]c(=O)c2ccccc12,test_scaffolds
Cc1ccc(OCCN(C)C(=O)c2ccc[nH]2)cc1,test_scaffolds
Cc1cc(C)cc(OCCN(C)C(=O)c2cccn2C)c1,test_scaffolds
Cc1cc(C)cc(OCCN(C)C(=O)c2ccc[nH]2)c1,test_scaffolds
N#CC1(C(=O)OCC(=O)N2CCCCCC2)CCCC1,test_scaffolds
Cc1cccc(NC(=O)COC(=O)C2(C#N)CCCC2)c1,test_scaffolds
N#CC1(C(=O)OCC(=O)N2CCc3ccccc32)CCCC1,test_scaffolds
N#CC1(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2)CCCC1,test_scaffolds
Cc1ccc(CN2CC(C(=O)Oc3ccccc3F)CC2=O)cc1,test_scaffolds
CS(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccccc2F)c1,test_scaffolds
Cc1cc(C(=O)CN2CCN(CCO)CC2)c(C)n1CC(F)(F)F,test_scaffolds
O=C(Oc1ccc(Br)cc1)c1ccncc1,test_scaffolds
Cc1ccccc1OC(=O)c1cc(S(C)(=O)=O)ccc1Cl,test_scaffolds
Cc1ccccc1OC(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
Cc1ccccc1OC(=O)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CCCCNC(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
CC(NC(C)c1ccccc1Cl)C(=O)NCc1cccs1,test_scaffolds
O=C(NCCc1cccs1)c1cc(-c2ccc(F)cc2)[nH]n1,test_scaffolds
CC(C)CNC(=O)c1ccccc1NC(=O)c1cnns1,test_scaffolds
Cc1cc(OCC(=O)N2CCC(C(=O)N(C)C)CC2)ccc1Cl,test_scaffolds
CS(=O)(=O)N1Cc2ccccc2CC1C(=O)NCCc1ccco1,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)Nc1cccc(Cl)c1,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)Nc1ccc(F)cc1,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)Nc1ccc(F)cc1F,test_scaffolds
Cc1ccc(NC(=O)N(C)CC(=O)N2CCOCC2)cc1Cl,test_scaffolds
COc1ccc(C)cc1C(C)NC(C)C(=O)NCc1cccs1,test_scaffolds
CN(CC(=O)c1c[nH]c2ccccc12)Cc1nc2ccccc2s1,test_scaffolds
O=C1CCC(C(=O)Oc2ccc(NC(=O)c3ccccc3)cc2)N1,test_scaffolds
CC(C)CC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
NC(=O)c1cc(-c2ccccc2)sc1NC(=O)C1CCC1,test_scaffolds
CCCCc1nnc(NC(=O)c2cc(=O)c3ccccc3o2)s1,test_scaffolds
CCNC(=O)N1CCN(Cc2ccc(C(=O)OC)cc2)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2cccc(C(C)=O)c2)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)N2CCCc3ccccc32)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2ccc(CC)cc2)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)N(c2ccccc2)C(C)C)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)N(C)c2ccccc2)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2ccc(F)c(Cl)c2)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2ccc(C)cc2Cl)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2cccc(Cl)c2C)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2ccc(C)c(C)c2)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2cc(C)ccc2OC)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2ccc(C)c(Cl)c2)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2ccc(F)c(F)c2)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2F)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2ccccc2OCC)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2cc(C)cc(C)c2)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2ccccc2OC)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2c(C)cc(C)cc2C)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2ccc(C(C)=O)cc2)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2cccc(Cl)c2)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2c(C)cccc2CC)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)NCc2cccs2)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2cc(F)ccc2F)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2ccc(C)c(F)c2)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2ccccc2C(C)=O)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2nnc(-c3ccc(Cl)cc3)o2)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2cccc(C)c2)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2ccccc2C#N)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2ccc(Cl)cc2)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2ncc(-c3ccccc3)o2)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2ccccc2C)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2ccccc2Cl)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2ccccc2C(C)C)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2ccc(C)cc2C)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2ccc(OCC)cc2)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2ccc(OC)cc2)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2cc(C)ccc2OC)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2ccc(F)cc2F)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2ccc(F)c(F)c2)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)NCc2cccs2)CC1,test_scaffolds
COc1ccc(C(C)NC(C)C(=O)NCc2ccc(F)cc2)cc1F,test_scaffolds
O=S(=O)(NCC(O)c1cccc2ccccc12)c1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(O)c2cccc3ccccc23)cc1,test_scaffolds
O=S(=O)(NCC(O)c1cccc2ccccc12)c1ccc(F)cc1,test_scaffolds
O=S(=O)(NCC(O)c1cccc2ccccc12)c1cccc(F)c1,test_scaffolds
O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1cnccn1,test_scaffolds
O=C(NCC(O)(c1ccccc1)C(F)(F)F)Nc1ccccc1,test_scaffolds
COc1cc(C)sc1C(=O)Nc1ccc(NC(=O)C2CC2)cc1,test_scaffolds
COc1cc(C)sc1C(=O)Nc1ccc(N(C)C)nc1,test_scaffolds
O=C(NCC(=O)N1CCCC1)C1CC2CCC1O2,test_scaffolds
Cn1cc(C(=O)NC(C2CC2)C2CC2)c(-c2ccc(F)cc2F)n1,test_scaffolds
Cc1nc(C2(NC(=O)C3CC4CCC3O4)CCCC2)no1,test_scaffolds
O=C(C1CC2CCC1O2)N1CCCc2cccc(F)c21,test_scaffolds
COc1cc(C)sc1C(=O)NCCc1ccccn1,test_scaffolds
Cn1cnnc1SCc1nn(-c2ccc(F)cc2)c2c1CCC2,test_scaffolds
COc1cc(C)sc1C(=O)Nc1cccc(NC(=O)C2CC2)c1,test_scaffolds
COc1cc(C)sc1C(=O)Nc1ccc(-n2cnnn2)c(C)c1,test_scaffolds
COc1ncccc1CNC(=O)C1CC2CCC1O2,test_scaffolds
Cc1noc(CNC(=O)C2CCN(C(=O)CC3CCCCC3)CC2)n1,test_scaffolds
CCC1CCC(N(C(=O)C2CC3CCC2O3)C2CC2)CC1,test_scaffolds
O=C(NC1CCC(c2ccccc2)CC1)C1CC2CCC1O2,test_scaffolds
COCCCC(=O)Nc1sccc1C(=O)NC1CC1,test_scaffolds
COc1cccc2c1N(C(=O)C1CC3CCC1O3)CCC2,test_scaffolds
CCC(C)C(=O)Nc1sccc1C(=O)NC1CC1,test_scaffolds
O=C(NCCCn1cccc1)c1ccc(Cn2ccnc2)cc1,test_scaffolds
COc1ccc(CC(=O)NCCCn2cccc2)cc1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)NCCCn1cccc1,test_scaffolds
O=C(C1CC2CCC1O2)N1CCCc2cc(Cl)ccc21,test_scaffolds
CC1Oc2ccccc2OC1C(=O)NCCCn1cccc1,test_scaffolds
CCn1cc(C(=O)NCCCn2cccc2)c(=O)c2ccc(C)nc21,test_scaffolds
Cn1c(=O)c2c(ncn2CC(=O)NCCCn2cccc2)n(C)c1=O,test_scaffolds
COc1nn(C)cc1C(=O)NCCCn1cccc1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)NCCCn1cccc1,test_scaffolds
CCCC(=O)Nc1sccc1C(=O)NC1CC1,test_scaffolds
COc1cccc(CC(=O)NCCCn2cccc2)c1,test_scaffolds
CC(C)C(=O)Nc1sccc1C(=O)NC1CC1,test_scaffolds
O=C(Nc1ncc(Cc2cccc(F)c2)s1)C1CC2CCC1O2,test_scaffolds
O=C(NCc1cccnc1OCC(F)(F)F)C1CC2CCC1O2,test_scaffolds
Cc1ccccc1NS(=O)(=O)c1ccc(N2CCCC2=O)cc1C,test_scaffolds
Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)Nc1cccc(F)c1,test_scaffolds
Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)Nc1ccccc1F,test_scaffolds
CN(CCCOc1ccccc1)C(=O)C1CC2CCC1O2,test_scaffolds
O=C(C1CC2CCC1O2)N1CCCc2c(F)cc(F)cc21,test_scaffolds
Cc1ccccc1-c1csc(NC(=O)C2CC3CCC2O3)n1,test_scaffolds
CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)C1CC2CCC1O2,test_scaffolds
COc1ccccc1-c1csc(NC(=O)C2CC3CCC2O3)n1,test_scaffolds
CN(CCCOc1ccc(F)cc1)C(=O)C1CC2CCC1O2,test_scaffolds
COc1cc(C)sc1C(=O)Nc1ccc(OCC(F)(F)F)nc1,test_scaffolds
O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)C1CC2CCC1O2,test_scaffolds
Cc1cccc(C)c1OCCNC(=O)C1CC2CCC1O2,test_scaffolds
CCc1nc(NC(=O)c2cc(C(C)C)no2)sc1C,test_scaffolds
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)C1CC2CCC1O2,test_scaffolds
CC(C)c1ccc(OCCNC(=O)C2CC3CCC2O3)cc1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)C2CC3CCC2O3)cn1,test_scaffolds
O=C(NCc1cccc(OCc2ccccn2)c1)C1CC2CCC1O2,test_scaffolds
COc1cc(C)sc1C(=O)OCC(=O)Nc1ccc(C)cc1,test_scaffolds
Cc1ccc(Oc2ccc(NC(=O)C3CC4CCC3O4)cn2)cc1,test_scaffolds
O=C(Nc1ncc(Cc2ccccc2F)s1)C1CC2CCC1O2,test_scaffolds
O=C(Nc1nc(-c2ccccc2)ns1)C1CC2CCC1O2,test_scaffolds
O=C(NCCOc1cccc(C(F)(F)F)c1)C1CC2CCC1O2,test_scaffolds
CC(C)n1nnnc1SCCCc1nc(-c2cccs2)no1,test_scaffolds
Cc1cc(F)c2c(c1)CCCN2C(=O)C1CC2CCC1O2,test_scaffolds
O=C(C1CC2CCC1O2)N1CCCc2cc(F)cc(F)c21,test_scaffolds
COc1ccc(C(C)NC(C)C(=O)N(C)Cc2ccccc2)cc1F,test_scaffolds
CCOc1ccccc1-c1csc(NC(=O)C2CC3CCC2O3)n1,test_scaffolds
Cc1ccc(C)c(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1,test_scaffolds
N#Cc1ccccc1N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
O=C(CCc1cnn(-c2ccccc2)c1)Oc1ccc2c(c1)OCO2,test_scaffolds
O=C(Cn1nnc2ccccc2c1=O)OCC1CC=CCC1,test_scaffolds
CN(CCCOc1ccc(Cl)cc1)C(=O)C1CC2CCC1O2,test_scaffolds
Cc1ccccc1OCCCN(C)C(=O)C1CC2CCC1O2,test_scaffolds
CN(CCCOc1cccc(Cl)c1)C(=O)C1CC2CCC1O2,test_scaffolds
Cc1ccccc1OCCNC(=O)C1CC2CCC1O2,test_scaffolds
COc1cc(C)sc1C(=O)Nc1nnc(C(C)(C)C)s1,test_scaffolds
O=C(Nc1nc(-c2ccccc2F)cs1)C1CC2CCC1O2,test_scaffolds
Cc1cccc(C)c1OCCCNC(=O)C1CC2CCC1O2,test_scaffolds
O=C(C1CC2CCC1O2)N1CCCc2cccc(OC(F)F)c21,test_scaffolds
Cc1cc(Cl)ccc1OCCCNC(=O)C1CC2CCC1O2,test_scaffolds
Cc1cc(=O)[nH]c(-c2ccc(NC(=O)C3CC4CCC3O4)cc2)n1,test_scaffolds
CCCCOc1ncccc1CNC(=O)C1CC2CCC1O2,test_scaffolds
N#CC1(C(=O)Oc2cccc(C(F)(F)F)c2)CCCC1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
COc1cccc(CNC(=O)C2CN(C(=O)c3cnccn3)C2)c1,test_scaffolds
O=C(NCc1c(F)cccc1F)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CCC(C)N(C(=O)C1CN(C(=O)c2cnccn2)C1)C(C)CC,test_scaffolds
C=CCN(CC=C)C(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
O=C(NCc1ccc(F)cc1F)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
O=C(NCC(F)(F)F)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
O=C(NCc1ccccc1F)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
Cc1nnc(CNC(=O)C2CN(C(=O)c3cnccn3)C2)o1,test_scaffolds
Cc1cc(NC(=O)C2CN(C(=O)c3cnccn3)C2)sn1,test_scaffolds
CCOc1ccc(OC(=O)C2(C#N)CCCC2)cc1,test_scaffolds
O=C(NCc1nc2ccccc2[nH]1)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
NC(=O)CNC(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CCCOc1ccc(OC(=O)C2(C#N)CCCC2)cc1,test_scaffolds
O=C(c1cccs1)N1CC(C(=O)N2CCCCCC2)C1,test_scaffolds
N#CC1(C(=O)Oc2ccc(F)cc2Br)CCCC1,test_scaffolds
CC(=O)N1CC(C(=O)NCc2ccc3c(c2)OCO3)C1,test_scaffolds
O=C(NCCN1CCOCC1)C1CN(C(=O)c2cccs2)C1,test_scaffolds
CCOC(=O)c1ccc(OC(=O)C2(C#N)CCCC2)cc1,test_scaffolds
N#CC1(C(=O)Oc2ccc(Br)cc2F)CCCC1,test_scaffolds
O=C(c1cccs1)N1CC(C(=O)N2CCCc3ccccc32)C1,test_scaffolds
CC1CCCN(C(=O)c2cn(C)nc2-c2ccc(F)cc2F)CC1,test_scaffolds
Cc1cc(NC(=O)C2CN(C(=O)c3cccs3)C2)no1,test_scaffolds
CCN(C(=O)C1CN(C(C)=O)C1)c1ccccc1C,test_scaffolds
CCN(C(=O)C1CN(C(C)=O)C1)c1cccc(C)c1,test_scaffolds
O=C(NC1CC1)C1CN(C(=O)c2cccs2)C1,test_scaffolds
CCCCN(C(=O)C1CN(C(C)=O)C1)c1ccccc1,test_scaffolds
COc1cc(C)ccc1OC(=O)C1(C#N)CCCC1,test_scaffolds
COC(=O)Cc1ccc(OC(=O)C2(C#N)CCCC2)cc1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)C1CN(C(=O)c2cccs2)C1,test_scaffolds
CC(=O)N1CC(C(=O)N2CCCc3ccccc32)C1,test_scaffolds
CC(=O)N1CC(C(=O)N2c3ccc(F)cc3CCC2C)C1,test_scaffolds
COC(=O)c1ccccc1N(C)C(=O)C1CN(C(C)=O)C1,test_scaffolds
C=CCc1ccc(OC(=O)C2(C#N)CCCC2)c(OC)c1,test_scaffolds
Cc1cc(C(=O)N2CC(C(=O)N3CCCCCC3)C2)no1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(C(C)C)cc2)C1,test_scaffolds
CCCCc1ccc(NC(=O)C2CN(C(C)=O)C2)cc1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccccc2Cl)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2cccc(Cl)c2)C1,test_scaffolds
Cc1cc(C(=O)N2CC(C(=O)NCCC3=CCCCC3)C2)no1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(Cl)cc2)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2cccc(Br)c2)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(Br)cc2)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccccc2C(F)(F)F)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2cccc(C(F)(F)F)c2)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(C(F)(F)F)cc2)C1,test_scaffolds
CCOc1ccccc1NC(=O)C1CN(C(C)=O)C1,test_scaffolds
CCOc1ccc(NC(=O)C2CN(C(C)=O)C2)cc1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(OC(F)(F)F)cc2)C1,test_scaffolds
CSc1ccccc1NC(=O)C1CN(C(C)=O)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2cc(Cl)ccc2C#N)C1,test_scaffolds
CC(=O)c1ccc(NC(=O)C2CN(C(C)=O)C2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)C2CN(C(C)=O)C2)c1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)C2CN(C(C)=O)C2)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)C2CN(C(C)=O)C2)cc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)C1CN(C(C)=O)C1,test_scaffolds
Cc1cc(C(=O)N2CC(C(=O)Nc3ccc4cn[nH]c4c3)C2)no1,test_scaffolds
CCCCOC(=O)c1ccc(NC(=O)C2CN(C(C)=O)C2)cc1,test_scaffolds
CN(C)C(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CSc1ccc(NC(=O)C2CN(C(C)=O)C2)cc1,test_scaffolds
CCN(CC)C(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CCCN(CCC)C(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CC(C)N(C(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1)C(C)C,test_scaffolds
CCCCN(C)C(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1,test_scaffolds
CCCCN(CC)C(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CNC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CCNC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CCCNC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CCCCNC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CC(C)NC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CC(C)CNC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CCC(C)NC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CC(C)(C)NC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
C=CCNC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CC(C)CCNC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
COCCNC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
COCCCNC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CC(C)OCCCNC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
COCC(C)NC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CCOCCCNC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CCOC(=O)CNC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2cccc(Cl)c2Cl)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(Cl)cc2Cl)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(Cl)c(Cl)c2)C1,test_scaffolds
CCCCCNC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2cc(Cl)ccc2Cl)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(F)cc2F)C1,test_scaffolds
COc1c(C)cnc(CNC(=O)C2CC3CCC2O3)c1C,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(F)c(F)c2)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2cc(F)ccc2F)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(Br)cc2F)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(F)c(Cl)c2)C1,test_scaffolds
COc1ccc(NC(=O)C2CN(C(C)=O)C2)cc1OC,test_scaffolds
COc1ccc(NC(=O)C2CN(C(C)=O)C2)c(OC)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)C2CN(C(C)=O)C2)c1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc3c(c2)OCO3)C1,test_scaffolds
C=CCN(CC=C)C(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2cccc(Cl)c2C)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2cc(Cl)ccc2C)C1,test_scaffolds
O=C(NCC(F)(F)F)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(C)c(Cl)c2)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(C)c(F)c2)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(Br)cc2C)C1,test_scaffolds
COc1ccc(OC)c(COC(=O)C2(C#N)CCCC2)c1,test_scaffolds
NC(=O)CNC(=O)C1CN(C(=O)c2c[nH]c3ccccc23)C1,test_scaffolds
O=C1CN(C(=O)C2CN(C(=O)c3c[nH]c4ccccc34)C2)CCN1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)C1CN(C(C)=O)C1,test_scaffolds
COc1ccc(C)cc1NC(=O)C1CN(C(C)=O)C1,test_scaffolds
COC(=O)c1ccc(C(=O)OC)c(NC(=O)C2CN(C(C)=O)C2)c1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2c(C)cc(C)cc2C)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(Br)c(C)c2)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(F)c(F)c2F)C1,test_scaffolds
O=C(Oc1ccc(Sc2ccncc2)cc1)C1CC2CCC1O2,test_scaffolds
CC(=O)N1CC(C(=O)Nc2cc(Cl)cc(Cl)c2)C1,test_scaffolds
COc1ccc(NC(=O)C2CN(C(C)=O)C2)cc1Cl,test_scaffolds
CSc1cccc(NC(=O)C2CN(C(C)=O)C2)c1,test_scaffolds
O=C(NCc1ccco1)C1CN(C(=O)COc2ccccc2F)C1,test_scaffolds
CC(NC(=O)Cn1cnc2ccccc2c1=O)c1nnc2ccccn12,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccccc2C(C)C)C1,test_scaffolds
COc1cc(NC(=O)C2CN(C(C)=O)C2)cc(OC)c1OC,test_scaffolds
COc1ccc(-c2nc(NC(=O)c3c(C)oc(C)c3C)n[nH]2)cc1,test_scaffolds
N#Cc1ccc(N2CCN(C(=O)C3CC4CCC3O4)CC2)c(F)c1,test_scaffolds
O=C(c1ccccc1)c1cccc(NC(=O)C2CC3CCC2O3)c1,test_scaffolds
O=C(CNC(=O)C1CC2CCC1O2)Nc1cccc2ccccc12,test_scaffolds
CN(C(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)C1)c1ccccc1,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCCN2C(=O)C1CC1,test_scaffolds
O=C(Nc1ccccc1)C1CN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
Cc1ccccc1NC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
Cc1cccc(NC(=O)C2CN(C(=O)c3ccc4c(c3)OCO4)C2)c1,test_scaffolds
Cc1ccc(NC(=O)C2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc1,test_scaffolds
O=C(Nc1ccccc1F)C1CN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
O=C(Nc1cccc(F)c1)C1CN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
O=C(Nc1ccc(F)cc1)C1CN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2cccc3nc(C)ccc23)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2cccc3ncccc23)C1,test_scaffolds
N#Cc1ccccc1NC(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
CC(=O)N1CC(C(=O)N2CCCc3cc(C)ccc32)C1,test_scaffolds
Cc1cc(C(=O)N2CCCc3cc(S(=O)(=O)N(C)C)ccc32)on1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2cccc(OC(F)F)c2)C1,test_scaffolds
N#Cc1cccc(NC(=O)C2CN(C(=O)c3ccc4c(c3)OCO4)C2)c1,test_scaffolds
N#Cc1ccc(NC(=O)C2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc1,test_scaffolds
COc1cc(C)sc1C(=O)OCC(=O)N1c2ccccc2CC1C,test_scaffolds
COc1cc(C)sc1C(=O)OCC(=O)Nc1cccc(C)c1,test_scaffolds
CSc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1,test_scaffolds
Cc1cc(C)n(CCNC(=O)C2CN(S(C)(=O)=O)C2)n1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)N2CCC(Cc3ccccc3)CC2)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)N2CCN(C(=O)c3ccco3)CC2)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)NCC2CCCO2)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)NC2CCCCCC2)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)NCc2ccc3c(c2)OCO3)C1,test_scaffolds
COc1cc(C)sc1C(=O)OCC(=O)N1CCc2ccccc21,test_scaffolds
CN(C(=O)C1CN(S(C)(=O)=O)C1)c1ccccc1,test_scaffolds
CCN(C(=O)C1CN(S(C)(=O)=O)C1)c1ccccc1,test_scaffolds
CCN(C(=O)C1CN(S(C)(=O)=O)C1)c1ccccc1C,test_scaffolds
CCN(C(=O)C1CN(S(C)(=O)=O)C1)c1cccc(C)c1,test_scaffolds
CCCCN(C(=O)C1CN(S(C)(=O)=O)C1)c1ccccc1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)N2CCCc3ccccc32)C1,test_scaffolds
CC1CCc2cc(F)ccc2N1C(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccccc2OC(F)(F)F)C1,test_scaffolds
COC(=O)c1ccccc1N(C)C(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccccc2)C1,test_scaffolds
Cc1ccccc1NC(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
Cc1cccc(NC(=O)C2CN(S(C)(=O)=O)C2)c1,test_scaffolds
Cc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1,test_scaffolds
CCc1ccccc1NC(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
CCc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1,test_scaffolds
CC(C)c1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1,test_scaffolds
CCCCc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccccc2F)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2cccc(F)c2)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccc(F)cc2)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccccc2Cl)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2cccc(Cl)c2)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccc(Cl)cc2)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2cccc(Br)c2)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccc(Br)cc2)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccccc2C(F)(F)F)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2cccc(C(F)(F)F)c2)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccc(C(F)(F)F)cc2)C1,test_scaffolds
COc1ccccc1NC(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
COc1cccc(NC(=O)C2CN(S(C)(=O)=O)C2)c1,test_scaffolds
COc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1,test_scaffolds
CCOc1ccccc1NC(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
CCOc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccc(OC(F)(F)F)cc2)C1,test_scaffolds
CSc1ccccc1NC(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccccc2C#N)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2cc(Cl)ccc2C#N)C1,test_scaffolds
CC(=O)c1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)C2CN(S(C)(=O)=O)C2)c1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2cccc(Cl)c2Cl)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccc(Cl)cc2Cl)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccc(Cl)c(Cl)c2)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2cc(Cl)ccc2Cl)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccc(F)cc2F)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccc(F)c(F)c2)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2cc(F)ccc2F)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccc(F)c(Cl)c2)C1,test_scaffolds
Cc1cccc(NC(=O)C2CN(S(C)(=O)=O)C2)c1C,test_scaffolds
Cc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)C2CN(S(C)(=O)=O)C2)c1,test_scaffolds
Cc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1C,test_scaffolds
Cc1cccc(C)c1NC(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
Cc1cc(C)cc(NC(=O)C2CN(S(C)(=O)=O)C2)c1,test_scaffolds
COc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1OC,test_scaffolds
COc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)c(OC)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)C2CN(S(C)(=O)=O)C2)c1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccc3c(c2)OCO3)C1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
Cc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1Cl,test_scaffolds
Cc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1F,test_scaffolds
Cc1cc(Br)ccc1NC(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
COc1ccc(C)cc1NC(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
Cc1cc(C)c(NC(=O)C2CN(S(C)(=O)=O)C2)c(C)c1,test_scaffolds
Cc1cc(NC(=O)C2CN(S(C)(=O)=O)C2)ccc1Br,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccccn2)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2cccnc2)C1,test_scaffolds
Cc1ccnc(NC(=O)C2CN(S(C)(=O)=O)C2)c1,test_scaffolds
Cc1cccnc1NC(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
Cc1cccc(NC(=O)C2CN(S(C)(=O)=O)C2)n1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(S(C)(=O)=O)cc2)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccc(F)c(F)c2F)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2cc(Cl)cc(Cl)c2)C1,test_scaffolds
COc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1Cl,test_scaffolds
CSc1cccc(NC(=O)C2CN(S(C)(=O)=O)C2)c1,test_scaffolds
CC(=O)N1CC(C(=O)NCCc2c[nH]c3ccccc23)C1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)C2CN(C(C)=O)C2)c1,test_scaffolds
CC(C)c1ccccc1NC(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
COc1cc(NC(=O)C2CN(S(C)(=O)=O)C2)cc(OC)c1OC,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C2CN(C(C)=O)C2)cc1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccccc2C(N)=O)C1,test_scaffolds
Cc1ccc2c(NC(=O)C3CN(S(C)(=O)=O)C3)cccc2n1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2cccc3ncccc23)C1,test_scaffolds
CC(=O)N1CC(C(=O)Nc2ccc(C(N)=O)cc2)C1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2cccc(C#N)c2)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccc(C#N)cc2)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2cccc(OC(F)F)c2)C1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)C1CN(C(C)=O)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccccc2OC(F)(F)F)C1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)NCCc2c[nH]c3ccccc23)C1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)C2CN(S(C)(=O)=O)C2)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)cc1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccccc2C(N)=O)C1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)Nc2ccc(C(N)=O)cc2)C1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)C1CN(S(C)(=O)=O)C1,test_scaffolds
O=C(NCc1ccccn1)C1CN(S(=O)(=O)C2CC2)C1,test_scaffolds
O=C(c1ccncc1)N1CCN(C(=O)C2CCC2)CC1,test_scaffolds
Cc1nc2cc(NC(C)C(=O)N(C(C)C)C(C)C)ccc2o1,test_scaffolds
CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccncc3)ccc21,test_scaffolds
CC(=O)N1CCCc2cc(S(=O)(=O)Nc3cccnc3)ccc21,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1,test_scaffolds
O=S(=O)(c1cccc(F)c1)N(Cc1ccncc1)C1CC1,test_scaffolds
Cc1cc(C)c(C)c(S(=O)(=O)N(Cc2ccncc2)C2CC2)c1C,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N(Cc2ccncc2)C2CC2)c(C)c1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)c(C)c1,test_scaffolds
CC(C)(C)c1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1,test_scaffolds
CC(C)c1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1,test_scaffolds
COc1ccccc1S(=O)(=O)N(Cc1ccncc1)C1CC1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)c1,test_scaffolds
O=S(=O)(c1ccccc1Cl)N(Cc1ccncc1)C1CC1,test_scaffolds
N#Cc1ccccc1S(=O)(=O)N(Cc1ccncc1)C1CC1,test_scaffolds
N#Cc1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1,test_scaffolds
CCc1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1OC,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N(Cc2ccncc2)C2CC2)c1,test_scaffolds
O=C(Nc1ccncc1)C1CN(S(=O)(=O)C2CC2)C1,test_scaffolds
O=C(Nc1ccc2ncccc2c1)C1CN(S(=O)(=O)C2CC2)C1,test_scaffolds
O=C(NCCc1ccncc1)C1CN(S(=O)(=O)C2CC2)C1,test_scaffolds
O=C(NCCc1c[nH]c2ccccc12)C1CN(S(=O)(=O)C2CC2)C1,test_scaffolds
CC(=O)N1CC(C(=O)N2CCC(Cc3ccccc3)CC2)C1,test_scaffolds
CC(=O)N1CC(C(=O)NCCn2nc(C)cc2C)C1,test_scaffolds
O=C(NCC1CCCCC1)C1CN(C(=O)c2ccc(F)c(F)c2)C1,test_scaffolds
CC(=O)N1CC(C(=O)N2CCN(C(=O)c3ccco3)CC2)C1,test_scaffolds
O=C(Nc1onc2c1CCCC2)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CCN(CC)C(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CCCN(CCC)C(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CC(C)N(C(=O)C1CN(C(=O)c2cnccn2)C1)C(C)C,test_scaffolds
CC(C)CN(CC(C)C)C(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CCCCN(C)C(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CCCCN(CC)C(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CN(Cc1ccccc1)C(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CCN(Cc1ccccc1)C(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CCCCNC(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CC(C)CNC(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CCC(C)NC(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CC(C)(C)NC(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CC(C)CCNC(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
COCCNC(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
COCCCNC(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CC(C)OCCCNC(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
COCC(C)NC(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CCOCCCNC(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CCOC(=O)CNC(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
O=C(NCc1ccccc1)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
O=C(NCc1ccccc1Cl)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
O=C(NCc1ccc(F)cc1)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
COc1ccc(CNC(=O)C2CN(C(=O)c3cnccn3)C2)cc1,test_scaffolds
COc1ccccc1CNC(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
Cc1ccc(CNC(=O)C2CN(C(=O)c3cnccn3)C2)cc1,test_scaffolds
CC(NC(=O)C1CN(C(=O)c2cnccn2)C1)c1ccccc1,test_scaffolds
O=C(NCc1ccc(Cl)cc1)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
CCCCCNC(=O)C1CN(C(=O)c2cnccn2)C1,test_scaffolds
O=C(NCc1cccc(Cn2ccnc2)c1)C1CC2CCC1O2,test_scaffolds
Cc1nnc(CNC(=O)c2coc(NC(=O)c3ccccc3)n2)o1,test_scaffolds
O=C(NCc1ccccc1)c1coc(NC(=O)c2ccco2)n1,test_scaffolds
O=C(NCc1ccccc1F)c1coc(NC(=O)c2ccco2)n1,test_scaffolds
COc1ccc(CNC(=O)c2coc(NC(=O)c3ccco3)n2)cc1,test_scaffolds
Cc1ccc(CNC(=O)c2coc(NC(=O)c3ccco3)n2)cc1,test_scaffolds
CC(NC(=O)c1coc(NC(=O)c2ccco2)n1)c1ccccc1,test_scaffolds
O=C(NCc1ccc(Cl)cc1)c1coc(NC(=O)c2ccco2)n1,test_scaffolds
COc1cccc(CNC(=O)c2coc(NC(=O)c3ccco3)n2)c1,test_scaffolds
O=C(NCc1ccc(F)cc1F)c1coc(NC(=O)c2ccco2)n1,test_scaffolds
O=C(NCCOc1ccccc1)c1coc(NC(=O)c2ccco2)n1,test_scaffolds
O=C(Nc1nc(C(=O)N2CCCCC2)co1)c1cccs1,test_scaffolds
CC1CCCN(C(=O)c2coc(NC(=O)c3cccs3)n2)C1,test_scaffolds
CC1CCN(C(=O)c2coc(NC(=O)c3cccs3)n2)CC1,test_scaffolds
NC(=O)C1CCN(C(=O)c2coc(NC(=O)c3cccs3)n2)CC1,test_scaffolds
CC1CC(C)CN(C(=O)c2coc(NC(=O)c3cccs3)n2)C1,test_scaffolds
O=C(NC1CCCCC1)c1coc(NC(=O)c2cccs2)n1,test_scaffolds
O=C(Nc1ncccc1OCC1CCCCC1)C1CC2CCC1O2,test_scaffolds
CC(=O)N1CCN(C(=O)c2coc(NC(=O)c3cccs3)n2)CC1,test_scaffolds
COc1ccc(-c2nsc(NC(=O)C3CC4CCC3O4)n2)cc1,test_scaffolds
CN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1cnns1,test_scaffolds
O=C(NCCn1cnc(-c2ccccc2)cc1=O)c1ccco1,test_scaffolds
O=C(NCCn1cnc(-c2ccccc2)cc1=O)C1CCCCC1,test_scaffolds
COc1ccc(-c2cc(=O)n(CCNC(=O)c3ccco3)cn2)cc1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)C2CC3CCC2O3)c1,test_scaffolds
COc1cc(C)sc1C(=O)Nc1cnccc1C,test_scaffolds
O=C(NCCn1cnc(-c2ccc(F)cc2)cc1=O)c1ccco1,test_scaffolds
O=C(NCCn1cnc(-c2ccc(F)cc2)cc1=O)C1CCCCC1,test_scaffolds
COc1ccc(C(C)N(C)C(=O)c2cnc3[nH]nc(C)c3c2)cc1,test_scaffolds
O=c1cc(-c2ccccc2)ncn1CCNS(=O)(=O)C1CC1,test_scaffolds
O=C(NCCOc1ccccc1C(F)(F)F)C1CC2CCC1O2,test_scaffolds
COc1ccc(-c2cc(=O)n(CCNS(=O)(=O)C3CC3)cn2)cc1,test_scaffolds
O=C(NCCOc1ccc(F)cc1F)C1CC2CCC1O2,test_scaffolds
O=C(NCCOc1ccc(F)c(F)c1)C1CC2CCC1O2,test_scaffolds
CCC(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1,test_scaffolds
CCC(CC)C(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1,test_scaffolds
CC(C)C(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1,test_scaffolds
COCCCN(Cc1ccncc1)C(=O)C1CC2CCC1O2,test_scaffolds
CCCC(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1,test_scaffolds
Cc1ccc(NC(=O)c2cnns2)cc1Br,test_scaffolds
COCC(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1,test_scaffolds
CCOCC(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1,test_scaffolds
CCC(=O)N1CCN(c2cc(-c3ccc(OC)cc3)ncn2)CC1,test_scaffolds
CCCC(=O)N1CCN(c2cc(-c3ccc(OC)cc3)ncn2)CC1,test_scaffolds
COCC(=O)N1CCN(c2cc(-c3ccc(OC)cc3)ncn2)CC1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(OC(=O)C3CC4CCC3O4)cc2)cn1,test_scaffolds
CC(NC(=O)C1CC2CCC1O2)C(=O)N1CCCCC1,test_scaffolds
O=C(Nc1cc(C2CC2)nn1-c1ncccn1)C1CC2CCC1O2,test_scaffolds
O=C(C1CC2CCC1O2)N1CCCc2c(Cl)ccc(F)c21,test_scaffolds
Cc1ccc(F)c2c1CCCN2C(=O)C1CC2CCC1O2,test_scaffolds
O=C(Nc1nc(-c2ccccc2Cl)ns1)C1CC2CCC1O2,test_scaffolds
CC(C)c1ccccc1OCCNC(=O)C1CC2CCC1O2,test_scaffolds
O=C(Nc1ccc(Cc2nnc3ccccn23)cc1)C1CC2CCC1O2,test_scaffolds
O=C(Nc1nc(-c2ccc(F)cc2)ns1)C1CC2CCC1O2,test_scaffolds
COc1cc(C)sc1C(=O)NCCC(=O)Nc1ccccc1,test_scaffolds
N#CCCC(C#N)CSc1nnnn1C1CCCC1,test_scaffolds
CCNC(=O)N1CCN(C(C)c2nnc(-c3ccccc3)o2)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2ccc(CC)cc2)CC1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1cc(C(=O)N2CCN(C)CC2)c(C)n1Cc1ccccc1,test_scaffolds
Cc1ccnc(NC(=O)c2cc(C)n(C3CC3)c2C)c1,test_scaffolds
O=C(CC1C=CCC1)Nc1ccc(Br)cn1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)N(CCO)Cc2ccccc2)cc1,test_scaffolds
CC(C)(C)c1ccccc1OCC(=O)N1CCCC(O)C1,test_scaffolds
Cc1cc(C(=O)N(CCC#N)Cc2cccnc2)on1,test_scaffolds
Cc1cc(C(=O)N(CCC#N)Cc2ccco2)c(C)n1C1CC1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)Nc1nc(-c2cccs2)cs1,test_scaffolds
NC(=O)c1ccccc1OCC(=O)N1CCCC(C(F)(F)F)C1,test_scaffolds
CC(NC(=O)CC1C=CCC1)c1ccc(NC(=O)c2ccncc2)cc1,test_scaffolds
CC(NC(=O)c1cnccn1)c1ccc(NC(=O)c2ccncc2)cc1,test_scaffolds
CCCS(=O)(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1,test_scaffolds
CN(C)S(=O)(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1,test_scaffolds
CC(C)S(=O)(=O)N1CCN(c2cc(-c3ccccc3)ncn2)CC1,test_scaffolds
CC1CCC(Oc2cc(CNC(=O)CCC3CCCO3)ccn2)CC1,test_scaffolds
O=C(Cn1nc(-n2cccn2)ccc1=O)N1CCCc2ccccc21,test_scaffolds
O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1ccccc1,test_scaffolds
O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1ccccc1F,test_scaffolds
O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1ccc(F)cc1,test_scaffolds
O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1ccc(F)cc1F,test_scaffolds
O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1ccc(F)c(F)c1,test_scaffolds
COc1ccccc1NC(=O)Cn1nc(-n2cccn2)ccc1=O,test_scaffolds
COc1cccc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)c1,test_scaffolds
COc1ccc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)cc1,test_scaffolds
NC(=O)c1ccc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)cc1,test_scaffolds
O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1ccncc1,test_scaffolds
Cc1csc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)n1,test_scaffolds
Cc1cc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)no1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)Cn1nc(-n2cccn2)ccc1=O,test_scaffolds
CCOc1ccc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)cc1,test_scaffolds
Cc1cc(C)cc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)Cn1nc(-n2cccn2)ccc1=O,test_scaffolds
CC(C)c1ccc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)cc1,test_scaffolds
CCOc1ccccc1NC(=O)Cn1nc(-n2cccn2)ccc1=O,test_scaffolds
Cc1ccc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)cc1C,test_scaffolds
O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1cccc(Cl)c1,test_scaffolds
O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1cccc(F)c1,test_scaffolds
O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1ccccc1Cl,test_scaffolds
CCc1ccc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)cc1,test_scaffolds
CCc1ccccc1NC(=O)Cn1nc(-n2cccn2)ccc1=O,test_scaffolds
Cc1cc(C)c(NC(=O)Cn2nc(-n3cccn3)ccc2=O)c(C)c1,test_scaffolds
Cc1cccc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)c1,test_scaffolds
Cc1ccccc1NC(=O)Cn1nc(-n2cccn2)ccc1=O,test_scaffolds
Cc1cccc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)c1C,test_scaffolds
Cc1ccc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)cc1F,test_scaffolds
Cc1ccc(C)c(NC(=O)Cn2nc(-n3cccn3)ccc2=O)c1,test_scaffolds
O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)cc1Cl,test_scaffolds
Cc1c(Cl)cccc1NC(=O)Cn1nc(-n2cccn2)ccc1=O,test_scaffolds
Cc1ccc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)cc1,test_scaffolds
N#Cc1ccccc1NC(=O)Cn1nc(-n2cccn2)ccc1=O,test_scaffolds
CCN(C(=O)Cn1nc(-n2cccn2)ccc1=O)c1ccccc1,test_scaffolds
CN(C(=O)Cn1nc(-n2cccn2)ccc1=O)c1ccccc1,test_scaffolds
O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1cc(F)ccc1F,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)Cn1nc(-n2cccn2)ccc1=O,test_scaffolds
CSc1cccc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)c1,test_scaffolds
Cc1nc(NC(=O)Cn2nc(-n3cccn3)ccc2=O)sc1C,test_scaffolds
O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1ccc(F)c(F)c1F,test_scaffolds
CC(C)c1ccccc1NC(=O)Cn1nc(-n2cccn2)ccc1=O,test_scaffolds
CC(C(=O)N1CCCc2ccccc21)n1nc(-n2cccn2)ccc1=O,test_scaffolds
CC(C(=O)Nc1ccccc1)n1nc(-n2cccn2)ccc1=O,test_scaffolds
CC(C(=O)Nc1ccccc1F)n1nc(-n2cccn2)ccc1=O,test_scaffolds
CC(C(=O)Nc1ccc(F)cc1)n1nc(-n2cccn2)ccc1=O,test_scaffolds
CC(C(=O)Nc1ccc(F)cc1F)n1nc(-n2cccn2)ccc1=O,test_scaffolds
CC(C(=O)Nc1ccc(F)c(F)c1)n1nc(-n2cccn2)ccc1=O,test_scaffolds
COc1ccccc1NC(=O)C(C)n1nc(-n2cccn2)ccc1=O,test_scaffolds
COc1cccc(NC(=O)C(C)n2nc(-n3cccn3)ccc2=O)c1,test_scaffolds
COc1ccc(NC(=O)C(C)n2nc(-n3cccn3)ccc2=O)cc1,test_scaffolds
CC(C(=O)Nc1ccncc1)n1nc(-n2cccn2)ccc1=O,test_scaffolds
CC(C(=O)Nc1nccs1)n1nc(-n2cccn2)ccc1=O,test_scaffolds
Cc1csc(NC(=O)C(C)n2nc(-n3cccn3)ccc2=O)n1,test_scaffolds
Cc1cc(NC(=O)C(C)n2nc(-n3cccn3)ccc2=O)no1,test_scaffolds
Cc1cc(C)cc(NC(=O)C(C)n2nc(-n3cccn3)ccc2=O)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)C(C)n1nc(-n2cccn2)ccc1=O,test_scaffolds
Cc1ccc(NC(=O)C(C)n2nc(-n3cccn3)ccc2=O)cc1C,test_scaffolds
CC(C(=O)Nc1cccc(Cl)c1)n1nc(-n2cccn2)ccc1=O,test_scaffolds
CC(C(=O)Nc1cccc(F)c1)n1nc(-n2cccn2)ccc1=O,test_scaffolds
CC(C(=O)Nc1ccccc1Cl)n1nc(-n2cccn2)ccc1=O,test_scaffolds
CCc1ccc(NC(=O)C(C)n2nc(-n3cccn3)ccc2=O)cc1,test_scaffolds
CCc1ccccc1NC(=O)C(C)n1nc(-n2cccn2)ccc1=O,test_scaffolds
Cc1cccc(NC(=O)C(C)n2nc(-n3cccn3)ccc2=O)c1,test_scaffolds
Cc1ccccc1NC(=O)C(C)n1nc(-n2cccn2)ccc1=O,test_scaffolds
Cc1cccc(NC(=O)C(C)n2nc(-n3cccn3)ccc2=O)c1C,test_scaffolds
Cc1ccc(NC(=O)C(C)n2nc(-n3cccn3)ccc2=O)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)C(C)n2nc(-n3cccn3)ccc2=O)c1,test_scaffolds
CC(C(=O)Nc1ccc(Cl)cc1)n1nc(-n2cccn2)ccc1=O,test_scaffolds
Cc1ccc(NC(=O)C(C)n2nc(-n3cccn3)ccc2=O)cc1,test_scaffolds
CC(C(=O)Nc1ccccc1C#N)n1nc(-n2cccn2)ccc1=O,test_scaffolds
CCN(C(=O)C(C)n1nc(-n2cccn2)ccc1=O)c1ccccc1,test_scaffolds
CC(C(=O)N(C)c1ccccc1)n1nc(-n2cccn2)ccc1=O,test_scaffolds
CC(C(=O)Nc1cc(F)ccc1F)n1nc(-n2cccn2)ccc1=O,test_scaffolds
CC(C(=O)Nc1ccon1)n1nc(-n2cccn2)ccc1=O,test_scaffolds
Cc1nc(NC(=O)C(C)n2nc(-n3cccn3)ccc2=O)sc1C,test_scaffolds
Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3cc(C)on3)n2)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3cccc(F)c3)n2)n1,test_scaffolds
Cc1cccc(NC(=O)Cn2nc(-n3nc(C)cc3C)ccc2=O)c1,test_scaffolds
Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3ccccc3C)n2)n1,test_scaffolds
Cc1ccc(NC(=O)Cn2nc(-n3nc(C)cc3C)ccc2=O)cc1,test_scaffolds
Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3ccccc3C#N)n2)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(=O)n(CC(=O)N(C)c3ccccc3)n2)n1,test_scaffolds
CCN1CC(C(=O)NCCCOC2CCCc3ccccc32)CC1=O,test_scaffolds
Cc1cc(C)n(-c2ccc(=O)n(CC(=O)Nc3ccon3)n2)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(=O)n(C(C)C(=O)Nc3ccccc3)n2)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(=O)n(C(C)C(=O)Nc3ccncc3)n2)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(=O)n(C(C)C(=O)Nc3nccs3)n2)n1,test_scaffolds
Cc1ccc(CC(=O)NCCCOC2CCCc3ccccc32)cn1,test_scaffolds
Cc1cc(C)n(-c2ccc(=O)n(C(C)C(=O)Nc3ccon3)n2)n1,test_scaffolds
O=S(=O)(CCOc1ccccc1)NCc1ccccn1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)N3CCCC(C(N)=O)C3)cs2)cc1,test_scaffolds
Cc1nccn1-c1cc(N2CCC(C(=O)NC(C)C)CC2)ncn1,test_scaffolds
Cc1nccn1-c1cc(N2CCC(C(=O)N3CCCC3)CC2)ncn1,test_scaffolds
CCNC(=O)CNC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CC(C)NC(=O)C1CCN(c2cc(-n3ccnc3)ncn2)CC1,test_scaffolds
O=C(C1CCN(c2cc(-n3ccnc3)ncn2)CC1)N1CCCC1,test_scaffolds
NC(=O)C1(NC(=O)Cc2ccc(C(F)(F)F)cc2)CCCC1,test_scaffolds
O=C(Nc1ccon1)C1CCN(c2cc(-n3ccnc3)ncn2)CC1,test_scaffolds
Cc1nc2sccc2c(=O)n1NC(=O)Cc1ccc(F)cc1,test_scaffolds
COc1cccc(CC(=O)Nn2c(C)nc3sccc3c2=O)c1,test_scaffolds
Cc1nc2sccc2c(=O)n1NC(=O)Cc1ccccc1Cl,test_scaffolds
Cc1nc2sccc2c(=O)n1NC(=O)CC1CCCCC1,test_scaffolds
NC(=O)CNC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
NC(=O)C1(NC(=O)Cc2c(Cl)cccc2Cl)CCCC1,test_scaffolds
NC(=O)CNC(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
Cc1nc2sccc2c(=O)n1NC(=O)CC1C=CCC1,test_scaffolds
Cc1cc(NC(=O)c2cccc(N3CCCC3=O)c2)ccn1,test_scaffolds
CC(CNC(=O)C1CCN(c2cnccn2)CC1)Oc1ccccc1,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccc(OC)c(Cl)c2)cs1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCC(C)Oc2ccccc2)c1C,test_scaffolds
CN(CC(=O)NC1CC1)C(=O)C1C2CC3CC(C2)CC1C3,test_scaffolds
Cc1cnn(-c2ccc(C(=O)NCC(C)Oc3ccccc3)cc2)c1,test_scaffolds
CC(CNC(=O)c1cnc(-c2cnn(C)c2)s1)Oc1ccccc1,test_scaffolds
O=C(CC1C=CCC1)N(Cc1cccs1)CC1CCCO1,test_scaffolds
Cc1occc1C(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)NCC(C)Oc3ccccc3)c2n1,test_scaffolds
CCCc1ccc(C(NC(=O)Cn2ccc(=O)[nH]c2=O)C(C)C)cc1,test_scaffolds
CC(CNC(=O)c1ccc(Cn2cccn2)cc1)Oc1ccccc1,test_scaffolds
CCOc1ncccc1C(=O)N1CCN(Cc2cc(C)on2)CC1,test_scaffolds
CC(CNC(=O)c1cccn1C)Oc1ccccc1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)c2ccc[nH]2)cc1,test_scaffolds
CC(CNC(=O)c1cc2ccccc2oc1=O)Oc1ccccc1,test_scaffolds
Cc1noc(C)c1CC(=O)NCC(C)Oc1ccccc1,test_scaffolds
CC(CNC(=O)CCn1nc2ccccn2c1=O)Oc1ccccc1,test_scaffolds
CC(CNC(=O)c1cccc2c1OCCO2)Oc1ccccc1,test_scaffolds
Cc1nn2cccnc2c1C(=O)NCC(C)Oc1ccccc1,test_scaffolds
CCOCC1CCCN(C(=O)c2ccn(-c3ccccc3F)n2)C1,test_scaffolds
CCOCC1CCCN(C(=O)COc2ccc(C(F)(F)F)cc2)C1,test_scaffolds
CCOCC1CCCN(C(=O)c2ccn(-c3cccc(F)c3)n2)C1,test_scaffolds
CCOCC1CCCN(C(=O)C2CCCN2C(=O)C2CC2)C1,test_scaffolds
CCOCC1CCCN(C(=O)COc2ccccc2Cl)C1,test_scaffolds
CCOCC1CCCN(C(=O)CCNC(=O)c2ccco2)C1,test_scaffolds
CCOCC1CCCN(C(=O)COc2cccc(C)c2)C1,test_scaffolds
CCOCC1CCCN(C(=O)CN2C(=O)CCc3ccccc32)C1,test_scaffolds
CCOCC1CCCN(C(=O)C(C)c2c(C)noc2C)C1,test_scaffolds
CCOCC1CCCN(C(=O)C(Oc2ccccc2C#N)C(C)C)C1,test_scaffolds
CCOCC1CCCN(C(=O)c2ccc(CC)o2)C1,test_scaffolds
Cc1nc(CC(=O)N2CCN(S(C)(=O)=O)CC2)cs1,test_scaffolds
O=C(CNc1ccccc1Cl)N(Cc1ccco1)CC(F)(F)F,test_scaffolds
CCOCC1CCCN(C(=O)C(C)Oc2ccc(OC)cc2)C1,test_scaffolds
CCOCC1CCCN(C(=O)COc2ccccc2C)C1,test_scaffolds
CC1CN(Cc2cccc(CN3CC(C)OC(C)C3)c2)CC(C)O1,test_scaffolds
CCOCC1CCCN(C(=O)c2ccc(-c3ccco3)nc2C)C1,test_scaffolds
CCOCC1CCCN(C(=O)c2ccn(-c3cccc(Cl)c3)n2)C1,test_scaffolds
CCOCC1CCCN(C(=O)c2ccc(OCC3CC3)cc2)C1,test_scaffolds
CCN(CC(=O)N(C)Cc1ccco1)c1ccccc1,test_scaffolds
CCOCC1CCCN(C(=O)CCC(=O)c2ccc(C)s2)C1,test_scaffolds
CCOCC1CCCN(C(=O)COc2c(C)cccc2C)C1,test_scaffolds
COc1ccccc1NCC(=O)N(C)Cc1ccc(C)o1,test_scaffolds
CCOCC1CCCN(C(=O)COc2ccc(F)cc2)C1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2cccc(C(F)(F)F)c2)o1,test_scaffolds
CCOCC1CCCN(C(=O)CCCc2nc3ccccc3s2)C1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)N(CCC#N)c2ccccc2)CC1,test_scaffolds
CCOCC1CCCN(C(=O)COc2cccc(C(N)=O)c2)C1,test_scaffolds
CC(=O)Nc1cccc(NCC(=O)NC(C)c2ccco2)c1,test_scaffolds
CCCn1nc(C(=O)N2CCCC(COCC)C2)ccc1=O,test_scaffolds
O=C(NCC1CCN(C(=O)c2cccnc2)CC1)c1ccsc1,test_scaffolds
CCOCC1CCCN(C(=O)COc2ccc(C(C)=O)cc2)C1,test_scaffolds
CCOCC1CCCN(C(=O)COc2cccc(C(C)=O)c2)C1,test_scaffolds
CCOCC1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1,test_scaffolds
CCOCC1CCCN(C(=O)c2nc3nc(C)cc(C)n3n2)C1,test_scaffolds
CCOCC1CCCN(C(=O)c2cc(C)nn2CC)C1,test_scaffolds
O=C(NCC1CCN(C(=O)c2cccnc2)CC1)Nc1cccs1,test_scaffolds
CCOCC1CCCN(C(=O)C(C)Oc2ccccc2Cl)C1,test_scaffolds
CCOCC1CCCN(C(=O)COc2ccc(C#N)cc2OC)C1,test_scaffolds
CCOCC1CCCN(C(=O)C(NC(C)=O)C2CCCC2)C1,test_scaffolds
CCOCC1CCCN(C(=O)c2cccc(CN3CCCC3=O)c2)C1,test_scaffolds
CCOCC1CCCN(C(=O)Cc2c(C)noc2C)C1,test_scaffolds
CCOCC1CCCN(C(=O)c2cc(Cl)c3c(c2)OCO3)C1,test_scaffolds
CCOCC1CCCN(C(=O)COc2ccccc2C#N)C1,test_scaffolds
CCOCC1CCCN(C(=O)c2ccn(-c3ccc(OC)cc3)n2)C1,test_scaffolds
CCOCC1CCCN(C(=O)C(C)Oc2cccc(C#N)c2)C1,test_scaffolds
CCOCC1CCCN(C(=O)c2cc(C)n(-c3ccccc3)n2)C1,test_scaffolds
CCOCC1CCCN(C(=O)c2sc(-c3ccccn3)nc2C)C1,test_scaffolds
CCOCC1CCCN(C(=O)c2ccc3c(c2)nnn3C)C1,test_scaffolds
CCOCC1CCCN(C(=O)C(C)Oc2ccc(F)c(F)c2)C1,test_scaffolds
CCOCC1CCCN(C(=O)C(CC)c2c(C)noc2C)C1,test_scaffolds
Cc1cc(C(=O)NCC2CCN(c3cnccn3)CC2)no1,test_scaffolds
O=C(CCc1ccccc1)NCC1CCN(c2cnccn2)CC1,test_scaffolds
CCOCC1CCCN(C(=O)C(C)Oc2ccc(C#N)cc2)C1,test_scaffolds
CCOCC1CCCN(C(=O)COc2ccccc2F)C1,test_scaffolds
O=C(CC1CCCC1)Nc1ccc2c(c1)CCN2C(=O)c1cccnc1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(c2)CCN3C(=O)c2cccnc2)on1,test_scaffolds
O=C(Nc1nc2c3c(ccc2s1)CCCC3)C1CCCO1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)C(C)OCC1CCCO1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)C1CCCCC1C(F)(F)F,test_scaffolds
O=C(Nc1ccc2c(c1)C(=O)NCC2)c1ccno1,test_scaffolds
O=C1NCCc2ccc(NC(=O)C3CCCCC3)cc21,test_scaffolds
Cc1csc(C(=O)Nc2ccc3c(c2)C(=O)NCC3)c1,test_scaffolds
O=C(CC1CCCCC1)Nc1ccc2c(c1)C(=O)NCC2,test_scaffolds
O=C(Nc1ccc2c(c1)C(=O)NCC2)c1cc(-c2ccco2)on1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)C1CCCCN1S(C)(=O)=O,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)c1cc2ccccc2s1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)c1cc2ccccc2[nH]1,test_scaffolds
Cc1ccc2c(CC(=O)NC(C)c3c(C)noc3C)coc2c1,test_scaffolds
Cc1cc(C)n2nc(CC(=O)NC(C)c3c(C)noc3C)nc2n1,test_scaffolds
Cc1cc2occ(CC(=O)NC(C)c3c(C)noc3C)c2cc1C,test_scaffolds
Cc1nc(-c2ccco2)ccc1C(=O)NC(C)c1c(C)noc1C,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)C1CC(=O)N(C)C1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Cc1csc(-c2cnccn2)n1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Cc1c[nH]c2cc(Cl)ccc12,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)NC(C)c3c(C)noc3C)c2n1,test_scaffolds
CCc1cccc2c(CC(=O)NC(C)c3c(C)noc3C)c[nH]c12,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)c1ccc2[nH]ccc2c1,test_scaffolds
CCn1cc(CC(=O)NC(C)c2c(C)noc2C)c2ccccc21,test_scaffolds
CCCC(=O)N1CCCCC1C(=O)NC(C)c1c(C)noc1C,test_scaffolds
Cc1[nH]ncc1C(=O)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)COC1CCCC(C)C1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)COC1CCCCC1C,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)C1CCCCC1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Cc1c[nH]c2cccc(C)c12,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)c1ccc(Oc2cccnc2)cc1,test_scaffolds
O=C(CNc1cc(F)ccc1F)NCc1ccco1,test_scaffolds
NS(=O)(=O)c1ccc(CCNCc2ccc3ccccc3c2)cc1,test_scaffolds
CCN(Cc1ccccc1)C(=O)CNCc1ccc(F)cc1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)C1CC(=O)N(C(C)C)C1,test_scaffolds
CCN(Cc1ccccc1)C(=O)CNCc1ccc(C)cc1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)C1CC(=O)N(CC(F)(F)F)C1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)C1CCN(C(=O)N2CCCC2)CC1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Cc1c[nH]c2cc(F)ccc12,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)c1cc2ccccc2n1C,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)c1ccc(-c2ccccc2)[nH]c1=O,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)c1c(C)nn2cccnc12,test_scaffolds
O=C(NC1(c2ccccc2)CCCC1)C1CC2CCC1O2,test_scaffolds
O=C(CCNC(=O)c1ccco1)NC1(c2ccccc2)CCCC1,test_scaffolds
COC(=O)N(C)CCCC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
COC(=O)CCC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
COCCOCC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
CC(=O)NC(C)C(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
Cc1cc(C)n2nc(C(=O)NC3(c4ccccc4)CCCC3)nc2n1,test_scaffolds
COCCCC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
O=C(CCNC(=O)c1cccs1)NC1(c2ccccc2)CCCC1,test_scaffolds
CC(C)OCCC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
COC(=O)NCCCC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc(-n3ccnc3)cc2)cn1,test_scaffolds
Cc1ccccc1C(=O)NCC(O)Cc1ccccc1,test_scaffolds
Cc1cccc(C(=O)NCC(O)Cc2ccccc2)c1,test_scaffolds
Cc1ccc(C(=O)NCC(O)Cc2ccccc2)cc1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1ccccc1F,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1ccc(F)cc1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1cccc(F)c1,test_scaffolds
O=C(Cc1cccs1)NCC(O)Cc1ccccc1,test_scaffolds
N#Cc1ccc(C(=O)NCC(O)Cc2ccccc2)cc1,test_scaffolds
CCc1ccc(C(=O)NCC(O)Cc2ccccc2)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)NCC(O)Cc2ccccc2)c1,test_scaffolds
Cc1ccc(C)c(C(=O)NCC(O)Cc2ccccc2)c1,test_scaffolds
Cc1ccc(C(=O)NCC(O)Cc2ccccc2)c(C)c1,test_scaffolds
Cc1ccc(C(=O)NCC(O)Cc2ccccc2)cc1C,test_scaffolds
COc1ccc(C(=O)NCC(O)Cc2ccccc2)cc1,test_scaffolds
COc1ccccc1C(=O)NCC(O)Cc1ccccc1,test_scaffolds
COc1cccc(C(=O)NCC(O)Cc2ccccc2)c1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1ccc(Cl)cc1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1ccc(F)cc1F,test_scaffolds
CN(C)c1ccc(C(=O)NCC(O)Cc2ccccc2)cc1,test_scaffolds
CN(C)c1cccc(C(=O)NCC(O)Cc2ccccc2)c1,test_scaffolds
CCOc1ccccc1C(=O)NCC(O)Cc1ccccc1,test_scaffolds
CSc1ccccc1C(=O)NCC(O)Cc1ccccc1,test_scaffolds
CC(Sc1nncn1C)C(=O)NC1(c2ccccc2)CCCCC1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1ccc2ccccc2c1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1ccc(F)cc1Cl,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1c(F)cccc1Cl,test_scaffolds
COC(=O)c1ccc(C(=O)NCC(O)Cc2ccccc2)cc1,test_scaffolds
CC(C)Oc1ccc(C(=O)NCC(O)Cc2ccccc2)cc1,test_scaffolds
COc1cccc(C(=O)NCC(O)Cc2ccccc2)c1OC,test_scaffolds
COc1cccc(OC)c1C(=O)NCC(O)Cc1ccccc1,test_scaffolds
COc1ccc(C(=O)NCC(O)Cc2ccccc2)c(OC)c1,test_scaffolds
COc1ccc(C(=O)NCC(O)Cc2ccccc2)cc1OC,test_scaffolds
COc1ccc(Cl)cc1C(=O)NCC(O)Cc1ccccc1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1ccc(Br)cc1,test_scaffolds
O=C(c1ccnc2ccccc12)N(CCc1cccc(F)c1)C1CC1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)C1(c2cccs2)CC1,test_scaffolds
O=C(c1ccc2[nH]ccc2c1)N(CCc1cccc(F)c1)C1CC1,test_scaffolds
Cn1ccc(C(=O)N(CCc2cccc(F)c2)C2CC2)cc1=O,test_scaffolds
N#Cc1ccccc1OCC(=O)N(CCc1cccc(F)c1)C1CC1,test_scaffolds
O=C(c1ccncc1)N(CCc1cccc(F)c1)C1CC1,test_scaffolds
O=C(c1ccnc(F)c1)N(CCc1cccc(F)c1)C1CC1,test_scaffolds
O=C(NCC(O)c1ccc(C(F)(F)F)cc1)c1cnccn1,test_scaffolds
O=C(NCC(O)c1ccc(C(F)(F)F)cc1)c1cc2ccccc2o1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2ccc(COC)cc2)c1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2cccc(NC(C)=O)c2)c1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2ccccc2OC)c1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2ccccc2C)c1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2c(F)cccc2F)c1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2ccc(F)cc2)c1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2ccc(C(C)=O)cc2)c1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2ccccc2F)c1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2ccnc(SC)c2)c1,test_scaffolds
O=C(NCC(O)c1ccc(C(F)(F)F)cc1)Nc1ccccc1,test_scaffolds
O=C(NCC(O)c1ccc(C(F)(F)F)cc1)Nc1ccc(F)cc1,test_scaffolds
O=C(NCC(O)c1ccc(C(F)(F)F)cc1)Nc1ccccc1F,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2ccccc2)c1,test_scaffolds
Cc1nnsc1C(=O)NCC(O)(c1ccccc1)C1CC1,test_scaffolds
CCSc1cc(C(=O)Oc2cccc(C(=O)N(C)CC)c2)ccn1,test_scaffolds
O=C(NCC(O)(c1ccccc1)C1CC1)c1ccc2c(c1)OCO2,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2ccc(F)c(F)c2)c1,test_scaffolds
CCCc1nnsc1C(=O)NCC(O)(c1ccccc1)C1CC1,test_scaffolds
O=C(NCC(O)(c1ccccc1)C1CC1)c1cnc2ccccc2n1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2cccc(C#N)c2)c1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)C2CCCCC2)c1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2ccc(C#N)cc2)c1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2cccc(F)c2)c1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2cccc(F)c2F)c1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2cccc(OC)c2)c1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(C#N)cc2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2cccc(C#N)c2)c(C)o1,test_scaffolds
CCc1ccc(C(=O)NCc2cc(C)oc2C)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)NCc2cc(C)oc2C)c1,test_scaffolds
Cc1ccc(C)c(C(=O)NCc2cc(C)oc2C)c1,test_scaffolds
Cc1ccc(C(=O)NCc2cc(C)oc2C)c(C)c1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(C)c(C)c2)c(C)o1,test_scaffolds
COc1ccc(C(=O)NCc2cc(C)oc2C)cc1,test_scaffolds
COc1ccccc1C(=O)NCc1cc(C)oc1C,test_scaffolds
COc1cccc(C(=O)NCc2cc(C)oc2C)c1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(Cl)cc2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccccc2Cl)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2cccc(Cl)c2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2c(F)cccc2F)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(F)cc2F)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(F)c(F)c2)c(C)o1,test_scaffolds
CCCc1ccc(C(=O)NCc2cc(C)oc2C)cc1,test_scaffolds
Cc1cc(C)c(C(=O)NCc2cc(C)oc2C)c(C)c1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(N(C)C)cc2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2cccc(N(C)C)c2)c(C)o1,test_scaffolds
CCOc1ccccc1C(=O)NCc1cc(C)oc1C,test_scaffolds
CCOc1ccc(C(=O)NCc2cc(C)oc2C)cc1,test_scaffolds
CSc1ncccc1C(=O)NCc1cc(C)oc1C,test_scaffolds
Cc1cc(CNC(=O)c2c(F)cccc2Cl)c(C)o1,test_scaffolds
COC(=O)c1ccc(C(=O)NCc2cc(C)oc2C)cc1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(OC(C)C)cc2)c(C)o1,test_scaffolds
COc1cc(OC)cc(C(=O)NCc2cc(C)oc2C)c1,test_scaffolds
COc1cccc(C(=O)NCc2cc(C)oc2C)c1OC,test_scaffolds
COc1cccc(OC)c1C(=O)NCc1cc(C)oc1C,test_scaffolds
COc1ccc(C(=O)NCc2cc(C)oc2C)c(OC)c1,test_scaffolds
COc1ccc(C(=O)NCc2cc(C)oc2C)cc1OC,test_scaffolds
CCSc1ccccc1C(=O)NCc1cc(C)oc1C,test_scaffolds
COc1ccc(Cl)cc1C(=O)NCc1cc(C)oc1C,test_scaffolds
Cc1cc(CNC(=O)c2cccc(C(F)(F)F)c2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(C(F)(F)F)cc2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccccc2C(F)(F)F)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2cc(Cl)cc(Cl)c2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2cc(Cl)ccc2Cl)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(Cl)cc2Cl)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(Cl)c(Cl)c2)c(C)o1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)C2(C#N)CCCC2)c1,test_scaffolds
Cc1cc(CNC(=O)c2cccc(Br)c2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(Br)cc2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccccc2Br)c(C)o1,test_scaffolds
CCOc1ccc(C(=O)NCc2cc(C)oc2C)cc1OCC,test_scaffolds
COc1cc(C(=O)NCc2cc(C)oc2C)cc(OC)c1OC,test_scaffolds
COc1ccc(C(=O)NCc2cc(C)oc2C)c(OC)c1OC,test_scaffolds
Cc1cc(CNC(=O)CCS(=O)(=O)c2ccccc2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(C)o1,test_scaffolds
CC1(C)OCC2(CO1)CN(C(=O)C1CCC(=O)N1)C2,test_scaffolds
Cc1c(C(=O)N2CC3(COC(C)(C)OC3)C2)cnn1-c1ccccc1,test_scaffolds
CC1(C)OCC2(CO1)CN(C(=O)CCC1CCCC1)C2,test_scaffolds
CC1(C)OCC2(CO1)CN(C(=O)c1ccc3c(c1)OCO3)C2,test_scaffolds
CC1(C)OCC2(CO1)CN(C(=O)c1cccc3ccccc13)C2,test_scaffolds
CC1(C)OCC2(CO1)CN(C(=O)Cc1cccs1)C2,test_scaffolds
CC1(C)OCC2(CO1)CN(C(=O)CSc1c[nH]c3ccccc13)C2,test_scaffolds
CC1(C)OCC2(CO1)CN(C(=O)NCCc1ccccc1)C2,test_scaffolds
COc1ccc(CCNC(=O)N2CC3(COC(C)(C)OC3)C2)cc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CC2(COC(C)(C)OC2)C1,test_scaffolds
CC1(C)OCC2(CO1)CN(S(=O)(=O)c1cccc3cccnc13)C2,test_scaffolds
C#CCCNC(=O)CSc1nc2ccccc2o1,test_scaffolds
C#CCCNC(=O)CC1CSc2nc3c(c(=O)n21)CCC3,test_scaffolds
C#CCCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CCc1ccc(C(=O)NC(c2noc(C)n2)c2ccccc2OC)o1,test_scaffolds
C#CCCNS(=O)(=O)c1cccc2ccc(C)nc12,test_scaffolds
C#CCCNS(=O)(=O)c1cccc2cccnc12,test_scaffolds
Cc1cc(C)n(CCNC(=O)CN(C)c2nc3ccccc3s2)n1,test_scaffolds
CN(CC(=O)Nc1cccnc1)c1nc2ccccc2s1,test_scaffolds
CN(CC(=O)NCCc1ccncc1)c1nc2ccccc2s1,test_scaffolds
COc1cccc2sc(N(C)CC(=O)Nc3cccnc3)nc12,test_scaffolds
CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,test_scaffolds
CN(CC(=O)NCCc1ccncc1)c1nc2c(F)cccc2s1,test_scaffolds
Cc1ccc(C)c2sc(N(C)CC(=O)Nc3cccnc3)nc12,test_scaffolds
Cn1cnc2cc(OC(=O)c3cc4ccccc4[nH]3)ccc21,test_scaffolds
Cn1nc(C(=O)Oc2ccc3c(c2)ncn3C)ccc1=O,test_scaffolds
Cn1cnc2cc(OC(=O)C3CCCCC3)ccc21,test_scaffolds
CCN(Cc1ccccc1)C(=O)CNCc1ccccc1F,test_scaffolds
Cn1cnc2cc(OC(=O)CCc3ccccc3)ccc21,test_scaffolds
COc1ccc(CCC(=O)Oc2ccc3c(c2)ncn3C)cc1,test_scaffolds
Cc1cc(C(=O)Oc2ccc3c(c2)ncn3C)no1,test_scaffolds
COc1ccc2cc(C(=O)Oc3ccc4c(c3)ncn4C)[nH]c2c1,test_scaffolds
Cc1noc(C)c1C(=O)Oc1ccc2c(c1)ncn2C,test_scaffolds
Cn1cnc2cc(OC(=O)CSc3c[nH]c4ccccc34)ccc21,test_scaffolds
Cc1ccc(-c2csc(NC(=O)CNCC(F)(F)F)n2)cc1,test_scaffolds
O=C(CNCC(F)(F)F)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
O=C(NCc1ccccn1)c1ccccc1OCc1cscn1,test_scaffolds
O=C(CNc1ccc(Br)cc1Cl)NCc1ccco1,test_scaffolds
COc1ccccc1C(NC(=O)c1cc(C)on1)c1noc(C)n1,test_scaffolds
COc1ccccc1C(NC(=O)c1ccco1)c1noc(C)n1,test_scaffolds
COc1ccccc1C(NC(=O)CC1CCCC1)c1noc(C)n1,test_scaffolds
COc1ccccc1C(NC(=O)c1ccc(C)o1)c1noc(C)n1,test_scaffolds
Cc1c(C(=O)NCc2ncc[nH]2)sc2cccc(F)c12,test_scaffolds
Cc1csc(C(C)NC(=O)c2ccc(F)nc2)n1,test_scaffolds
NC(=O)c1nnn(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)n1,test_scaffolds
O=C(CN1CCN(Cc2cccc(Cl)c2Cl)CC1)NC1CC1,test_scaffolds
CCCCOc1ccc(-c2[nH]ncc2C(=O)N2CCCC2)cc1,test_scaffolds
CCOc1ccc(-c2[nH]ncc2C(=O)N2CCCC2)cc1Cl,test_scaffolds
O=C(Nc1ccn(-c2ccncc2)n1)c1ccn(-c2cccc(F)c2)n1,test_scaffolds
COc1ccc(C)cc1N1CC(C(=O)N2CCC2)CC1=O,test_scaffolds
O=C(c1ccccc1-c1ncc(-c2ccccc2)o1)N1CCC1,test_scaffolds
NC(=O)CNC(=O)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
CC(C)c1cc(C(=O)NCC(N)=O)c2ccccc2n1,test_scaffolds
COc1ccc(OC)c(C2CCCN2C(=O)C2CCC(=O)N2)c1,test_scaffolds
COc1ccc(OC)c(C2CCCN2C(=O)c2ccccc2OC)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)C2CCC(=O)N2)c(OC)c1,test_scaffolds
O=C(Nc1ccn(-c2ccncc2)n1)c1ccn(-c2ccccc2)n1,test_scaffolds
CC(C)CC1COCCN1C(=O)CCCOc1ccccc1F,test_scaffolds
CC(C)CC1COCCN1C(=O)c1cccc2c1OCO2,test_scaffolds
CC(C)CC1COCCN1C(=O)CCc1nc(-c2ncccn2)no1,test_scaffolds
CC(C)CC1COCCN1C(=O)CCCc1nc(C(C)(C)C)no1,test_scaffolds
CC(C)CC1COCCN1C(=O)Cc1coc(-c2ccccc2)n1,test_scaffolds
Cc1nc2ncnn2c(C)c1CCC(=O)N1CCOCC1CC(C)C,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N2CCOCC2CC(C)C)c1C,test_scaffolds
Cc1ccc(C(=O)N2CCOCC2CC(C)C)s1,test_scaffolds
CC(C)CC1COCCN1C(=O)c1sccc1Br,test_scaffolds
Cc1nn(CC(=O)N2CCOCC2CC(C)C)c(C)c1Cl,test_scaffolds
CCc1c(C(=O)N2CCOCC2CC(C)C)[nH]c(C)c1C(C)=O,test_scaffolds
Cc1cc(C)n(C(C)C(=O)N2CCOCC2CC(C)C)n1,test_scaffolds
CCCC(=O)N1CCC(C(=O)N2CCOCC2CC(C)C)CC1,test_scaffolds
CCc1nc(CC(=O)N2CCOCC2CC(C)C)cs1,test_scaffolds
CC(C)CC1COCCN1C(=O)c1cc(C(C)(C)C)nn1C,test_scaffolds
CC(C)CC1COCCN1C(=O)c1cccn1C,test_scaffolds
CC(C)CC1COCCN1C(=O)CCCOc1ccccc1,test_scaffolds
CSc1ccsc1C(=O)N1CCOCC1CC(C)C,test_scaffolds
CCn1nc(C)cc1C(=O)N1CCOCC1CC(C)C,test_scaffolds
C#CCN1CCC(C(=O)N2CCOCC2CC(C)C)CC1,test_scaffolds
CC(=O)N1CCC(C(=O)N2CCOCC2CC(C)C)CC1,test_scaffolds
CC(C)CC1COCCN1C(=O)c1cccs1,test_scaffolds
COc1ccsc1C(=O)N1CCOCC1CC(C)C,test_scaffolds
Cc1ccoc1C(=O)N1CCOCC1CC(C)C,test_scaffolds
CCc1[nH]c(C(=O)N2CCOCC2CC(C)C)c(C)c1C(=O)OC,test_scaffolds
CCOC(=O)Cc1ccccc1NC(=O)c1coc2ccccc12,test_scaffolds
CCOCC(=O)N1CCN(C(C#N)c2ccc(OC)cc2)CC1,test_scaffolds
CC(C)OC(=O)CCNC(=O)c1ccnc2ccccc12,test_scaffolds
COCC(=O)N1CCN(C(C#N)c2ccc(OC)cc2)CC1,test_scaffolds
COc1ccc(C(C#N)N2CCN(C(=O)C(C)NC(C)=O)CC2)cc1,test_scaffolds
COc1ccc(C(C#N)N2CCN(C(=O)c3cc(C)no3)CC2)cc1,test_scaffolds
COc1ccc(C(C#N)N2CCN(C(=O)c3cc(C)on3)CC2)cc1,test_scaffolds
COc1ccc(C(C#N)N2CCN(C(=O)CCC(C)C)CC2)cc1,test_scaffolds
O=C(CNC(=O)c1c(-n2cccc2)sc2c1CCCC2)NC1CC1,test_scaffolds
CCOC(=O)Cc1ccccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
CCOc1ccc(C2CCCN2C(=O)C2CCC(=O)N2)cc1,test_scaffolds
CCC(C#N)Oc1cccc(CNC(=O)C2COc3ccccc32)c1,test_scaffolds
N#CC(c1ccccc1)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
N#CC(c1ccccc1)N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
N#CC(c1ccccc1)N1CCN(C(=O)CCC2CCCC2)CC1,test_scaffolds
COCC(=O)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
N#CC(c1ccccc1)N1CCN(C(=O)CCOc2ccccc2)CC1,test_scaffolds
CC(=O)NC(C)C(=O)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(C#N)c3ccccc3)CC2)on1,test_scaffolds
Cn1nnnc1SCC(=O)c1cnc(N2CCCCC2)s1,test_scaffolds
CCC(C#N)Oc1cccc(CNC(=O)c2cccn2C)c1,test_scaffolds
CCC(C#N)Oc1cccc(CNC(=O)Cc2cccc(F)c2)c1,test_scaffolds
CCC(C#N)Oc1cccc(CNC(=O)Cc2c[nH]c3ccccc23)c1,test_scaffolds
CCC(C#N)Oc1cccc(CNC(=O)Cc2c(C)nn(C)c2C)c1,test_scaffolds
CCc1ccc(C(NC(=O)Cn2ccc(=O)n(C)c2=O)C(C)(C)C)o1,test_scaffolds
CCc1ccc(C(NC(=O)Cn2cnnn2)C(C)(C)C)o1,test_scaffolds
O=C1OCCC1Sc1nnnn1C1CCCCC1,test_scaffolds
CCc1ccc(C(=O)CSc2nnnn2CC2CCCO2)cc1,test_scaffolds
O=C(CCSc1ccccc1F)OCC(=O)N1CCCC1,test_scaffolds
CC(OCC1CCCO1)C(=O)NC(C)(C)c1ccc(F)cc1Cl,test_scaffolds
Cc1ccccc1OCCOc1ccc(S(=O)(=O)N(C)C)cc1,test_scaffolds
CC(C)(NC(=O)C1CC1)c1ccc(F)cc1Cl,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NC(C)(C)c1ccc(F)cc1Cl,test_scaffolds
O=C1Cc2cc(NS(=O)(=O)c3ccc4c(c3)CCC4)ccc2N1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1ccccc1OCC(N)=O,test_scaffolds
COc1cc(C)sc1C(=O)N1CC(C)OC(C)C1,test_scaffolds
O=C(C1CC2CCC1O2)N1CCN(c2ccccc2F)CC1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2cn(C)nc2-c2ccc(F)cc2F)o1,test_scaffolds
Cn1cc(C(=O)N2CCC2)c(-c2ccc(F)cc2F)n1,test_scaffolds
CC(=O)c1ccc(N2CCN(C(=O)C3CC4CCC3O4)CC2)c(F)c1,test_scaffolds
COc1cc(C)sc1C(=O)NCc1nnc2n1CCCCC2,test_scaffolds
Cc1cccc(C(=O)N2CCCN(C(=O)C3CC4CCC3O4)CC2)c1,test_scaffolds
Cc1nc2c(c(C)c1CC(=O)N(CC(N)=O)CC(C)C)c(=O)[nH]n2C,test_scaffolds
O=C(Nc1ccccc1-n1ccnc1)C1CC2CCC1O2,test_scaffolds
COc1cc(C)sc1C(=O)N(C)Cc1cc(C)on1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)c1cn(C)nc1-c1ccc(F)cc1F,test_scaffolds
COC(=O)C(C)(C)NC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
COc1cc(C)sc1C(=O)N1CCOC(C)(C)C1,test_scaffolds
O=C(NCCc1cc(F)cc2c1OCOC2)C1CC2CCC1O2,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cn(C)nc2-c2ccc(F)cc2F)o1,test_scaffolds
CCCCN(CC(N)=O)C(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
O=C(NCc1ccnc(OCC(F)(F)F)c1)C1CC2CCC1O2,test_scaffolds
O=C(NCc1ccnc(OCc2ccccc2)c1)C1CC2CCC1O2,test_scaffolds
O=C(Nc1ccccc1NC(=O)N1CCCC1)C1CC2CCC1O2,test_scaffolds
O=C(NCc1ccco1)c1[nH]nc2c1COc1ccccc1-2,test_scaffolds
O=C(Nc1nc(CN2CCOCC2)cs1)C1CC2CCC1O2,test_scaffolds
O=C(NCc1cccs1)c1cn[nH]c1-c1cccs1,test_scaffolds
CC(C)(C)OC(=O)n1cc(Cl)c2cccnc21,test_scaffolds
CCCCCN(C(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C)C(C)C,test_scaffolds
CC(=O)c1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
CC(=O)c1nc(-c2ccc(F)c(Cl)c2)cs1,test_scaffolds
CC(=O)c1nc(-c2ccc(Cl)cc2)c(C)s1,test_scaffolds
CC(Cc1cccs1)NCc1cccc(C(N)=O)c1,test_scaffolds
Cn1nccc1CNC(=O)c1cc(F)c(F)c(F)c1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1ccc(F)c(C#N)c1,test_scaffolds
N#Cc1cc(S(=O)(=O)N2CCCC2C(N)=O)ccc1F,test_scaffolds
CCC1CCCN1S(=O)(=O)c1ccc(F)c(C#N)c1,test_scaffolds
Nc1ccc(Oc2cc(F)ccc2F)c2nonc12,test_scaffolds
Nc1ccccc1OCCOc1cc(F)ccc1F,test_scaffolds
CNC(=O)N(Cc1cccc(OC)c1)C1CCC(O)CC1,test_scaffolds
COc1ccc(OC)c(C(O)CNC(=O)C2(c3ccccc3)CC2)c1,test_scaffolds
COC(=O)C(NC(=O)C1CC1C)c1cc(F)ccc1F,test_scaffolds
CCN(Cc1ccoc1)C(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
CCCN(CCC)C(=O)c1cc(C)nc2c1c(=O)[nH]n2C,test_scaffolds
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)Cn1cnnn1,test_scaffolds
O=C1OCCN1CCC(=O)N(Cc1ccsc1)c1ccccc1,test_scaffolds
CN(CC(=O)NC1(c2ccc(Cl)cc2)CCCC1)S(C)(=O)=O,test_scaffolds
COc1cc(CNS(=O)(=O)Cc2ccccc2Cl)ccn1,test_scaffolds
Cc1cccc(C2(C(=O)NCCNS(C)(=O)=O)CCCC2)c1,test_scaffolds
CC1(C)CN(C(=O)c2cnc(Cc3ccc(F)cc3)s2)CCO1,test_scaffolds
Cc1cnc(NC(=O)CS(=O)(=O)NC2CCC(C)CC2)s1,test_scaffolds
CC(=O)N1CCN(C(=O)CS(=O)(=O)NC2CCC(C)CC2)CC1,test_scaffolds
Cc1cccc2c(=O)n(CC(=O)N3CCn4c(C)nnc4C3)cnc12,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1cnc3c(cnn3C(C)C)c1)C2,test_scaffolds
Cc1cccc(OCCC(=O)N2CCCN(C(N)=O)CC2)c1C,test_scaffolds
COCCOc1ncccc1CNC(=O)c1cccc2c1ccn2C,test_scaffolds
Cc1cccc(CCNC(=O)Nc2ccc(S(C)(=O)=O)cc2)c1,test_scaffolds
CC(C)=CC1C(C(=O)N2CCC(S(N)(=O)=O)CC2)C1(C)C,test_scaffolds
CCOc1cccc(CNC(=O)C2CCCN(C(=O)C(C)CC)C2)c1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(-c3nncn3C)c2)c(C)n1CC1CC1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)c3cc(Cl)c[nH]3)C2)c1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)c3cccc(S(C)(=O)=O)c3)C2)c1,test_scaffolds
CCCC(=O)NCC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
Cc1nnc2n1CCN(C(=O)Cn1c(C)nc3ccccc3c1=O)C2,test_scaffolds
Cc1cnn(CC2CN(CC(=O)N(C)Cc3ccc(C)o3)CCO2)c1,test_scaffolds
O=C(NC(Cn1cncn1)c1ccccc1)C1CCCc2ccccc21,test_scaffolds
COC(=O)c1cc(C(=O)N2CC(C)OC(C)C2)n(-c2ccccc2)n1,test_scaffolds
Cc1cccc(C2(CNC(=O)CCNS(C)(=O)=O)CCCC2)c1,test_scaffolds
COC(=O)c1cc(C(=O)N2CCCC(C)C2)n(-c2ccccc2)n1,test_scaffolds
Cn1nccc1C(=O)Oc1ccc(-c2noc(-c3cccnc3)n2)cc1,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1sc3ccccc3c1Cl)C2,test_scaffolds
O=C(Cc1coc(-c2cccs2)n1)N1CCCC(n2cccn2)C1,test_scaffolds
CCc1nnc2n1CCN(C(=O)C1CCc3ccccc31)C2,test_scaffolds
Cc1c(C(=O)N2CCn3c(C)nnc3C2)sc2ccc(F)cc12,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1cc3ccccc3s1)C2,test_scaffolds
Cc1c(C(=O)N2CCn3c(C)nnc3C2)sc2cccc(F)c12,test_scaffolds
CCS(=O)(=O)NCCNc1nc2ccccc2o1,test_scaffolds
c1ccc(-c2nnc3ccc(N4CC(n5cccn5)C4)nn23)cc1,test_scaffolds
Cc1nnc2n1CCN(C(=O)CCCc1nc3ccccc3s1)C2,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2ccc(=O)[nH]c2)CC1,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1cn(-c3ccccc3)nn1)C2,test_scaffolds
Cc1cnn(C2CCCN(C(=O)COCc3ccccc3Cl)C2)c1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)c3sc(C)nc3C)C2)c1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)c3cc(F)c(F)cc3Cl)C2)c1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)Cc3n[nH]c4ccccc34)C2)c1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)c3scnc3C)C2)c1,test_scaffolds
Cc1oc(-c2ccsc2)nc1CSc1n[nH]c(N)n1,test_scaffolds
CC(=O)NC(C)(C)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
O=C(Nc1cc(F)cc(N2CCCC2)c1)c1c[nH]c2ncccc12,test_scaffolds
Cn1cc(S(=O)(=O)NCCNc2cccc(F)c2C#N)cn1,test_scaffolds
CN(CC(=O)N1CCCCC1Cc1ccccc1)C(=O)c1ccco1,test_scaffolds
COC(=O)C1(NC(=O)CN2C(=O)CCCc3ccccc32)CCCC1,test_scaffolds
Cn1nnnc1SCc1nc(-c2ccc3c(c2)OCO3)no1,test_scaffolds
O=C(CCn1cncn1)NCC1(c2ccc(F)cc2)CC1,test_scaffolds
CCN(C(=O)C1CCCN(C(=O)C2CC2)C1)C(C)c1ccc(F)cc1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)N1CCCc2ncccc21,test_scaffolds
COc1cc(CN(C)C(=O)NC(C)Cn2cccn2)ccc1O,test_scaffolds
NC(=O)C(Cc1ccccc1)NC(=O)c1cccc2[nH]ncc12,test_scaffolds
Cc1cnn(CC2CN(C3CCOC3=O)CCO2)c1,test_scaffolds
Cc1cnn(CC2CN(C3CC(C)OC3=O)CCO2)c1,test_scaffolds
Cc1cnn(CC2CN(CC(=O)NCc3ccco3)CCO2)c1,test_scaffolds
COc1ccc2c(c1)CCCC2CC(=O)N1CCn2c(C)nnc2C1,test_scaffolds
Cc1cnn(CC2CN(CC(=O)N(C)Cc3ccco3)CCO2)c1,test_scaffolds
CCOC(=O)c1ccc2nc(NC(=O)c3c(C)noc3C)sc2c1,test_scaffolds
CCOC(=O)c1csc(-n2cc(C#N)c(-c3ccccc3)n2)n1,test_scaffolds
Cc1ccc(-c2snnc2C(=O)NCCCn2cccn2)cc1,test_scaffolds
Cc1ccc(-c2snnc2C(=O)NCc2cccnc2)cc1,test_scaffolds
COc1cc(C(=O)NCCCn2nc(C)cc2C)cc2occc12,test_scaffolds
CC(C)Oc1cc(C(=O)NCCCn2cccn2)cc2occc12,test_scaffolds
Cc1ccnc(NC(=O)c2cc(OC(C)C)c3ccoc3c2)c1,test_scaffolds
COCc1cccc(S(=O)(=O)N=c2[nH]c(C)c(C)s2)c1,test_scaffolds
COC(=O)c1cc(C)nc(N2CCN(c3ccccc3)CC2)n1,test_scaffolds
COC(=O)c1cc(C)nc(N2CCN(c3ccccc3F)CC2)n1,test_scaffolds
COC(=O)c1cc(C)nc(N2CCN(c3ccccc3OC)CC2)n1,test_scaffolds
CCOC(=O)C1CCN(S(=O)(=O)c2c(N)noc2C)CC1,test_scaffolds
CCOC(=O)C1CCCN(S(=O)(=O)c2c(N)noc2C)C1,test_scaffolds
Cc1cc(C(=O)NCC2CCCC2)nc(N2CCOCC2)n1,test_scaffolds
Cc1ccnc(NC(=O)c2cc(C)nc(N3CCOCC3)n2)c1,test_scaffolds
Cc1cccc(NC(=O)c2cc(C)nc(N3CCOCC3)n2)n1,test_scaffolds
Cc1ccc(NC(=O)c2cc(C)nc(N3CCOCC3)n2)nc1,test_scaffolds
Cc1cc(C(=O)NCc2ccncc2)nc(N2CCOCC2)n1,test_scaffolds
CC(Cn1cc(Cl)cn1)C(=O)NC1CCCc2c1cnn2C,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)c1ccccc1-n1cnnn1,test_scaffolds
O=C(CCc1ccco1)NC1CCCc2c1cnn2-c1ccccn1,test_scaffolds
O=C(COc1ccccc1)NC1CCCc2c1cnn2-c1ccccn1,test_scaffolds
O=C(NC1CCCc2c1cnn2-c1ccncc1)c1cccs1,test_scaffolds
N#Cc1cccc(C(=O)NC2CCCc3c2cnn3-c2ccncc2)c1,test_scaffolds
Cc1ccsc1C(=O)NC1CCCc2c1cnn2-c1ccncc1,test_scaffolds
Cn1nccc1C(=O)NC1CCCc2nc(-c3ccccn3)ncc21,test_scaffolds
Cc1occc1C(=O)NC1CCCc2nc(-c3ccncc3)ncc21,test_scaffolds
Cc1cc(C(=O)NC2CCCc3nc(-c4ccncc4)ncc32)c(C)o1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCN(C)CC2)cc2c1NC(=O)C2(C)C,test_scaffolds
Cc1cc(C(=O)NCCCN2CCOCC2)nc(N2CCOCC2)n1,test_scaffolds
Cc1ccc2cnn(CCCNC(=O)c3cnn(C)c3)c2c1,test_scaffolds
Cc1cccc2c1cnn2CCCNC(=O)CCc1cnn(C)c1,test_scaffolds
Cn1cc(C(=O)NCCCn2ncc3c(Cl)cccc32)cn1,test_scaffolds
Cn1cc(CCC(=O)NCCCn2ncc3c(Cl)cccc32)cn1,test_scaffolds
O=C(Cc1cccs1)NCCCn1ncc2c(Cl)cccc21,test_scaffolds
Cc1occc1C(=O)NCCCn1ncc2c(Cl)cccc21,test_scaffolds
O=C(NCCCn1ncc2c(Cl)cccc21)c1cccnc1,test_scaffolds
Cc1cc(C(=O)NCCCn2ncc3c(Cl)cccc32)c(C)o1,test_scaffolds
CC(=O)OCC1CC(OC(C)=O)C(n2cc(C)c(=O)[nH]c2=O)O1,test_scaffolds
CC1CCCC1NC(=O)C1CNc2ccccc2O1,test_scaffolds
Cc1ccc(N)cc1-c1nnnn1C1CCCC1C,test_scaffolds
CC1CCCC1n1nnnc1-c1ccc(Cl)c(N)c1,test_scaffolds
Cc1cc(-c2nnnn2C2CCCC2C)ccc1N,test_scaffolds
Cc1ccc(-c2nnnn2C2CCCC2C)cc1N,test_scaffolds
CC1CCCC1n1nnnc1-c1cc(F)ccc1N,test_scaffolds
CC1CCCC1NS(=O)(=O)c1c(N)nc2sccn12,test_scaffolds
Cc1ncsc1Cn1ccc2c1CC(C)(C)CC2O,test_scaffolds
Cc1ncsc1CNC(=O)c1cc(Br)cn1C1CC1,test_scaffolds
O=C(Nc1ccc2c(c1)CCCN2)c1cscn1,test_scaffolds
O=C(Nc1ccc2c(c1)CCCN2)C1CC=CCC1,test_scaffolds
COCCN(CCC#N)c1ccc2ccccc2n1,test_scaffolds
COC(=O)C1CC(F)(F)CC1C(=O)OCc1ccccc1,test_scaffolds
COC(=O)C1CC(F)CC1C(=O)OCc1ccccc1,test_scaffolds
NC1(O)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O,test_scaffolds
COC(=O)c1ccc2c(c1)CN(C(=O)OC(C)(C)C)C2,test_scaffolds
COc1ccc2[nH]c(N)c(-c3ccccc3)c(=O)c2c1,test_scaffolds
Brc1cncc(N2CCN(Cc3ccccc3)CC2)c1,test_scaffolds
O=S1(=O)Nc2ccccc2N1c1ccccc1F,test_scaffolds
O=S1(=O)Nc2ccccc2N1c1ccccc1Cl,test_scaffolds
Cc1ccccc1N1c2ccccc2NS1(=O)=O,test_scaffolds
COc1cccc(N2c3ccccc3NS2(=O)=O)c1,test_scaffolds
O=S1(=O)Nc2ccccc2N1c1ccc(F)cc1,test_scaffolds
Nc1nc2ccccc2c(Br)c1Cl,test_scaffolds
CCOC(=O)c1cnc2cc(F)c(OC)cc2c1Cl,test_scaffolds
CC(C)(C)OC(=O)N1CCC2(CC1)OCCNc1ccccc12,test_scaffolds
CC(C)(C)OC(=O)N1CCCCC1c1cc(N)on1,test_scaffolds
Cc1ccnc2nc(C3CCCN(C(=O)OC(C)(C)C)C3)[nH]c12,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(c2nc3ncc(F)cc3[nH]2)C1,test_scaffolds
COc1ccc2[nH]c(C3CCCN(C(=O)OC(C)(C)C)C3)nc2n1,test_scaffolds
Cc1ccc2[nH]c(C3CCCN(C(=O)OC(C)(C)C)C3)nc2n1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(c2nc3ncccc3[nH]2)C1,test_scaffolds
Cc1ccc(Cl)c(NC(=O)CSc2n[nH]c(N)n2)c1,test_scaffolds
COc1cccc(Cc2cc3c([nH]c2=O)CCCC3=O)c1,test_scaffolds
O=C1CCCc2[nH]c(=O)c(Cc3ccccc3)cc21,test_scaffolds
O=C1CCCc2[nH]c(=O)c(Cc3ccc(F)cc3)cc21,test_scaffolds
CC1(C)CC(=O)c2cc(Cc3ccco3)c(=O)[nH]c2C1,test_scaffolds
CC(NC(=O)OC(C)(C)C)c1nc2ccccc2o1,test_scaffolds
CC(=O)Nc1ccc(C#Cc2cc3cccnc3[nH]2)cn1,test_scaffolds
COc1ccc(Cn2cc(-c3ccc(-c4ncccn4)cn3)cn2)cc1,test_scaffolds
CCOC(=O)c1cc(C(F)(F)F)c2cc(F)ccc2n1,test_scaffolds
NC(=O)c1cc(C(F)(F)F)c2cc(F)ccc2n1,test_scaffolds
CC(Cc1cccs1)NC(=O)c1ccc(F)c(N)c1,test_scaffolds
CC(Cc1cccs1)NC(=O)c1ccc(N)cc1N,test_scaffolds
CC(Cc1cccs1)NC(=O)c1ccc(N)cc1F,test_scaffolds
CC(Cc1cccs1)NS(=O)(=O)c1cc(N)cs1,test_scaffolds
CC(Cc1cccs1)NC(CC#N)c1ccccc1,test_scaffolds
CC(Cc1cccs1)NCc1ccccc1C(N)=O,test_scaffolds
CC(Cc1cccs1)NC(=O)c1cc(Br)cnc1N,test_scaffolds
CNc1ccc(C(=O)NC(C)Cc2cccs2)cc1,test_scaffolds
Cc1ccc2[nH]nc(-c3ccc(F)c(CO)c3)c2c1,test_scaffolds
Cn1nc(C(=O)Nc2cnc3n2CCCC3)ccc1=O,test_scaffolds
CCOc1ccc(-c2c[nH]c(-c3cccnc3OC)n2)cc1OCC,test_scaffolds
O=C(NC1CCCCCC1)c1nc(CCc2ccccc2)n[nH]1,test_scaffolds
CCc1ncc2c(n1)CN(c1cncc(C(N)=O)n1)C2,test_scaffolds
CC(=O)Nc1cccnc1Oc1ccc2c(c1)OCO2,test_scaffolds
O=c1c2ccccc2n(CCN2CCOCC2)c(=O)n1CCO,test_scaffolds
CC(C)n1ncc2c1N=C(O)CC2c1cccc2ccccc12,test_scaffolds
COc1cc(-c2[nH]nc3c2C(=O)CCC3)cc(OC)c1OC,test_scaffolds
COc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2,test_scaffolds
COC(=O)c1cnc2c(-c3ccccc3)cnn2c1N,test_scaffolds
O=C(Cn1ncc2ccccc2c1=O)Nc1ccc2cc[nH]c2c1,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccccc2)cc1=O,test_scaffolds
Cn1c(=O)c2ccccc2n(CCN2CCOCC2)c1=O,test_scaffolds
Cc1nnnn1-c1cccc(C(=O)N2CCC(c3ccccc3)CC2)c1,test_scaffolds
Cc1noc2nc(C(C)C)cc(C(=O)NCc3ccncc3)c12,test_scaffolds
Cc1nc(-c2ccncc2)sc1C(=O)N1CCNC(=O)C1,test_scaffolds
Cc1cc(N2CCOCC2)nc2sc3c(NCCO)ncnc3c12,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)[nH]cnc2c1,test_scaffolds
CC(C)CC(=O)Nc1cccnc1Oc1ccc2c(c1)OCO2,test_scaffolds
COc1cn(CC(=O)NCCC2=CCCCC2)c(CO)cc1=O,test_scaffolds
CCN(CC)c1cc(C)c(C#N)c(NCCN2CCOCC2)n1,test_scaffolds
Cc1cc2c(nc1C)oc1c(NCc3ccco3)ncnc12,test_scaffolds
CNc1nc2c(s1)C(c1ccccc1OCC(C)C)CC(=O)N2,test_scaffolds
CC(C)n1[nH]c(=O)c2c1N=C(O)CC2C1=Cc2ccccc2OC1,test_scaffolds
COCCOc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2,test_scaffolds
Cc1nnnn1-c1cccc(C(=O)NC2CCCCC2)c1,test_scaffolds
Cc1cc(C)n(Cc2nn3c(-c4ccsc4)nnc3s2)n1,test_scaffolds
Cc1ccsc1C1CC(O)=Nc2c1c(=O)[nH]n2C(C)C,test_scaffolds
CC(C)n1ncc2c1NC(=O)CC2c1cc2ccccc2[nH]c1=O,test_scaffolds
CCn1cc(C(=O)NCC(=O)OC)c(=O)c2cc3c(cc21)OCO3,test_scaffolds
O=C(Nc1ccc2nc(-c3ccccn3)[nH]c2c1)c1ccccn1,test_scaffolds
c1cnn(Cc2nn3c(-c4ccsc4)nnc3s2)c1,test_scaffolds
Cc1cc(NC2CCCCC2)nc(N2CCN(CCO)CC2)c1C#N,test_scaffolds
CC1(C)Cc2c(C#N)c(OCC(N)=O)nc(N3CCCC3)c2CO1,test_scaffolds
Cc1noc(C)c1C1CC(O)=Nc2c1cnn2C1CCCC1,test_scaffolds
CC(C)(C)c1nc2ccc(NC(=O)c3ccncc3)cc2[nH]1,test_scaffolds
CCOC(=O)c1csc(=NC(=O)C2CC(=O)N(C(C)(C)C)C2)[nH]1,test_scaffolds
COCc1nnc(NC(=O)C2(c3ccccc3)CCOCC2)s1,test_scaffolds
O=C1CN(C(=O)Cn2ccc3cc(Br)ccc32)CCN1,test_scaffolds
Cc1nc(-c2ccncc2)sc1C(=O)Nc1ccc2cc[nH]c2c1,test_scaffolds
CC1(C)Cc2c(C#N)c(OCCO)nc(N3CCCC3)c2CO1,test_scaffolds
COc1ccc(-c2[nH]nc3c2C(=O)CCC3)cc1OC,test_scaffolds
Cc1nnnn1-c1cccc(C(=O)NC2CCCCCC2)c1,test_scaffolds
CCOC(=O)CC(c1cccs1)c1oc(CO)cc(=O)c1O,test_scaffolds
Cc1cc(N2CCOCC2)nc2sc3c(OC(C)C)ncnc3c12,test_scaffolds
COC(=O)COc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2,test_scaffolds
COC(=O)c1cnc2c(-c3ccc(OC)cc3)cnn2c1N,test_scaffolds
CC(C)C(=O)Nc1cccnc1Oc1ccc2c(c1)OCO2,test_scaffolds
COCCNC(=O)c1sc(-n2cccc2)nc1-c1ccccc1,test_scaffolds
O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2ccccc21)N1CCCC1,test_scaffolds
COc1cc(OC)c(-c2[nH]nc3c2C(=O)CC(C)(C)C3)cc1OC,test_scaffolds
COc1ccc(C2CC(O)=Nc3c2cnn3C(C)C)c2ccccc12,test_scaffolds
COc1ncnc2c1sc1nc(N3CCOCC3)cc(C)c12,test_scaffolds
CSc1ncnc2c1sc1nc(N3CCOCC3)cc(C)c12,test_scaffolds
Cc1nc(Cc2nn3c(-c4ccsc4)nnc3s2)cs1,test_scaffolds
O=c1c2ccccc2nc(NCc2ccco2)n1-c1ccccc1,test_scaffolds
Cc1cc(N2CCOCC2)nc2sc3c(NC(C)C)ncnc3c12,test_scaffolds
O=C(Cn1nc(-c2ccccc2Cl)ccc1=O)Nc1ccncc1,test_scaffolds
Cc1sc2ncc(C(=O)Nc3ccccn3)c(=O)n2c1C,test_scaffolds
O=C(Cn1ncc2c(c1=O)CCCCC2)Nc1cccc2[nH]ccc12,test_scaffolds
Cc1nnnn1-c1ccccc1C(=O)NCCc1ccccc1,test_scaffolds
Cc1nn2cnnc2c(C)c1CCC(=O)NCc1ccccn1,test_scaffolds
COc1ccc2nnc(CCCC(=O)NC3CCCCCC3)n2n1,test_scaffolds
Cc1cc(C(=O)N(C)Cc2ccccc2)c2cnn(C3CCCC3)c2n1,test_scaffolds
COc1ccc2nnc(CCC(=O)NCc3ccc(Cl)cc3)n2n1,test_scaffolds
Cc1noc(C)c1Cc1nn2c(C(F)(F)F)nnc2s1,test_scaffolds
Cc1noc(C)c1Cc1nn2c(C(C)C)nnc2s1,test_scaffolds
Cc1noc(C)c1Cc1nn2c(C(F)(F)Cl)nnc2s1,test_scaffolds
COc1ccccc1CCNC(=O)c1ccccc1-n1nnnc1C,test_scaffolds
Cc1nnnn1-c1ccccc1C(=O)NCCc1cccc(F)c1,test_scaffolds
COc1ccc2nnc(CCC(=O)NCc3ccccc3)n2n1,test_scaffolds
CC1(C)CC(=O)c2c(n[nH]c2-c2cccc(O)c2)C1,test_scaffolds
Cc1[nH]c2ncnn2c(=O)c1CCC(=O)Nc1ccc2[nH]ccc2c1,test_scaffolds
COc1ccc(CNC(=O)CCc2nnc3ccc(OC)nn23)cc1,test_scaffolds
Cc1nn2cnnc2c(C)c1CCC(=O)Nc1cnn(C)c1,test_scaffolds
Cc1nn2cnnc2c(C)c1CCC(=O)Nc1nccs1,test_scaffolds
O=C(Nc1cc(F)c(F)c(F)c1)C1CCN(c2ncccn2)CC1,test_scaffolds
Cc1csc(NC(=O)CCc2c(C)nn3cnnc3c2C)n1,test_scaffolds
COc1ccc2nnc(CCC(=O)Nc3ccncc3)n2n1,test_scaffolds
COc1ccc2nnc(CCC(=O)NCc3ccccc3OC)n2n1,test_scaffolds
COCC(=O)Nc1ccc2nc(-c3ccccn3)[nH]c2c1,test_scaffolds
Cc1nnnn1-c1ccccc1C(=O)NCCn1ccc2ccccc21,test_scaffolds
COc1cc(-c2[nH]nc3c2C(=O)CC(C)(C)C3)cc(OC)c1OC,test_scaffolds
COc1ccc(CCNC(=O)c2ccccc2-n2nnnc2C)cc1,test_scaffolds
Cc1noc(C)c1Cc1nn2c(-c3ccccn3)nnc2s1,test_scaffolds
COc1ccc2nnc(CCC(=O)NCc3ccccc3Cl)n2n1,test_scaffolds
COc1ccc2nnc(CCC(=O)NCCc3ccccc3)n2n1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC3CC3)o2)o1,test_scaffolds
Cc1nnnn1-c1ccccc1C(=O)N1CCOC(c2ccccc2)C1,test_scaffolds
O=C(Nc1nc2c(s1)CCC2)C1(c2ccccc2)CCOCC1,test_scaffolds
O=C(Nc1ccc2[nH]ccc2c1)C1CCN(c2ncccn2)CC1,test_scaffolds
CC(C)Cc1nnc2sc(-c3ccc4ncccc4c3)nn12,test_scaffolds
CC1(C)CC(NC(=O)CCCn2nnc3ccccc3c2=O)CCO1,test_scaffolds
O=C(CCSc1ccc2nncn2n1)Nc1nccs1,test_scaffolds
Cc1nnsc1-c1nn2c(-c3ccc(F)c(F)c3)nnc2s1,test_scaffolds
COc1ccc(-c2[nH]nc3c2C(=O)CC(C)(C)C3)cc1OC,test_scaffolds
Cn1cc(NC(=O)c2ccc3ccn(Cc4ccccc4)c3c2)cn1,test_scaffolds
O=C(Cn1ncc2ccccc2c1=O)Nc1cccc2[nH]ccc12,test_scaffolds
CCCc1cc(-c2nc(C)c(C(=O)N3CCNC(=O)C3)s2)ccn1,test_scaffolds
Cc1nn2cnnc2c(C)c1CCC(=O)N1CCc2ccccc2C1,test_scaffolds
COc1ccc2nnc(CCC(=O)NCc3ccccc3F)n2n1,test_scaffolds
CCOC(=O)CNC(=O)Nc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
COc1ccc(Cn2cnc3[nH]ncc3c2=O)cc1,test_scaffolds
CCCn1nc(C(=O)NCC(O)C2CC2)ccc1=O,test_scaffolds
CC1CN(S(=O)(=O)NCC(O)C2CC2)CC(C)O1,test_scaffolds
O=S(=O)(CCc1ccccn1)NCC(O)C1CC1,test_scaffolds
CC(C)CN1CCOC(CCNC(=O)c2cncs2)C1,test_scaffolds
CCC1(C)C(=O)NCCN1Cc1cccc(C(=O)OC)n1,test_scaffolds
NC(=O)c1ccsc1NC(=O)Cc1csc2ccccc12,test_scaffolds
Cc1ccc(Cn2cc(CO)c3cc(F)ccc32)cc1,test_scaffolds
COC(=O)c1cc2c(=O)[nH]c(-c3ccc(Cl)cc3)cn2n1,test_scaffolds
O=C(c1cc2c(=O)[nH]c(-c3ccc(Cl)cc3)cn2n1)N1CCCC1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN1C=NS(=O)(=O)c2ccccc21,test_scaffolds
Cn1nccc1CNC(=O)c1ccc(N)cc1Cl,test_scaffolds
Cn1nccc1CNC(=O)c1ccc(Cl)cc1N,test_scaffolds
COc1ccc(N)c(C(=O)NCc2ccnn2C)c1,test_scaffolds
Cn1nccc1CNC(=O)c1ccc(Br)c(N)c1,test_scaffolds
Cc1sc(C(=O)NCc2ccnn2C)cc1N,test_scaffolds
Cn1nccc1CNc1ccc(N)cc1C(F)(F)F,test_scaffolds
CC(C)Cn1ccnc(NCc2ccnn2C)c1=O,test_scaffolds
Cn1nccc1CNc1c(F)c(F)c(F)c(F)c1F,test_scaffolds
Cn1nccc1CNC(=O)C(C)(N)c1ccccc1,test_scaffolds
CC(C)(C)OC(=O)N1CC(NCc2cccnc2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CC(NCC(=O)NC2CC2)C1,test_scaffolds
CCNc1ccccc1C(=O)NCc1ccnn1C,test_scaffolds
Cn1nccc1CNC(=O)c1ccc(C#CCN)s1,test_scaffolds
COC(=O)c1ccc(NCc2ccnn2C)c(N)c1,test_scaffolds
Cn1nccc1CNS(=O)(=O)c1cc(Br)cnc1N,test_scaffolds
Cn1nccc1CNC(=O)c1cc(F)c(N)c(F)c1,test_scaffolds
CNc1ccc(Cl)cc1C(=O)NCc1ccnn1C,test_scaffolds
Cc1cccnc1CNc1nccn(C(C)C)c1=O,test_scaffolds
Cc1cccnc1CNC1=NS(=O)(=O)c2ccccc21,test_scaffolds
Nc1cc(Cl)c(NC(=O)Cn2ccsc2=O)c(Cl)c1,test_scaffolds
Nc1ccc(NC(=O)Cn2ccsc2=O)c(Br)c1,test_scaffolds
Nc1ccc(Cl)c(NC(=O)Cn2ccsc2=O)c1,test_scaffolds
Nc1cc(F)ccc1NC(=O)Cn1ccsc1=O,test_scaffolds
Nc1cc(NC(=O)Cn2ccsc2=O)ccc1F,test_scaffolds
Nc1cc(Cl)cc(Cl)c1NC(=O)Cn1ccsc1=O,test_scaffolds
N#Cc1ccc(NC(=O)Cn2ccsc2=O)cc1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cccc(N)c2)c1C,test_scaffolds
Cc1sc(=O)n(CCC(=O)c2ccc(F)cc2)c1C,test_scaffolds
Cc1cccc2c1ccn2CCCn1ccc(N)n1,test_scaffolds
Cc1cn(CCCn2ccc(N)n2)c2ccccc12,test_scaffolds
Nc1ccn(CCCn2cc(Cl)c3ccccc32)n1,test_scaffolds
Nc1cc(N)nc(SCCCn2ccc(N)n2)n1,test_scaffolds
Nc1ccn(CCCSc2ncnc3nc[nH]c23)n1,test_scaffolds
Cc1ccc(C(=O)NCc2cccc(CO)c2)n1C,test_scaffolds
Cn1cc(Cl)cc1C(=O)NCc1cccc(CO)c1,test_scaffolds
O=S(=O)(CC1CCCO1)NCc1cccc(CO)c1,test_scaffolds
CC1(C)CC(=O)c2cc(C(=O)NC3CC3)c(=O)[nH]c2C1,test_scaffolds
O=S(=O)(NCCCc1ccco1)c1ccc2c(c1)OCCO2,test_scaffolds
COc1ccccc1CNC(=O)Cc1ccc(Cl)cc1F,test_scaffolds
O=C1CCCN1c1ccc(S(=O)(=O)NCCCc2ccco2)cc1,test_scaffolds
O=C(Cc1ccc(Cl)cc1F)NCCCN1CCOCC1,test_scaffolds
c1ccc2c(-c3ccnc4nc(-c5ccncc5)nn34)cccc2c1,test_scaffolds
Nc1ccn(CCN2C(=O)Cc3ccc(Cl)cc32)n1,test_scaffolds
Nc1ccn(CCn2cc(Br)c3ccccc32)n1,test_scaffolds
O=C(Cc1ccc(Cl)cc1F)NC1CCCC1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(Cl)cc2F)cc1,test_scaffolds
COc1ccc(-c2ccnc3nc(-c4ccccc4)nn23)cc1OC,test_scaffolds
OCC(Nc1nccc(CCC(F)(F)F)n1)c1ccccc1,test_scaffolds
CN(CC1Cc2ccccc2CN1C)C(=O)c1cnn2ccn(C)c12,test_scaffolds
Cc1cc(C(=O)N2CCc3c(nc(-c4cccnc4)[nH]c3=O)C2)[nH]n1,test_scaffolds
CCNc1ccnc(N2CCC(Cc3n[nH]c(=O)n3CC)CC2)n1,test_scaffolds
Cc1cc(C(=O)N2CC3C4CCC(O4)C3C2)c2c(C)nn(C)c2n1,test_scaffolds
CC1=CCC2CN(c3nc4c(c(=O)[nH]c(=O)n4C)n3C)CC2C1,test_scaffolds
OCc1ccc(OCc2ncon2)c(C(F)(F)F)c1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2cc(N)cc(F)c2)s1,test_scaffolds
Nc1cc(F)cc(S(=O)(=O)NCC2CC=CCC2)c1,test_scaffolds
N#Cc1cccc(N2CCC(N3CCOCC3)C(O)C2)n1,test_scaffolds
Cc1cccc2ncc(C(=O)NCC(=O)NC(C)(C)C)c(=O)n12,test_scaffolds
CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21,test_scaffolds
Cc1cc(=O)oc2cc(OC3CC(O)C(O)C(O)C3O)ccc12,test_scaffolds
O=C(NC1(c2ccccc2)CCCC1)N1CCOCC1,test_scaffolds
Cc1csc(-c2cc(-c3cc[nH]c3)nc(N)c2C#N)n1,test_scaffolds
COc1ccccc1CCCNC(=O)c1c(O)cccc1O,test_scaffolds
CNC(=O)c1[nH]nc2c1CN(c1nc(C)cc(C3CCC3)n1)CC2,test_scaffolds
Cc1ccc(OCc2noc(C(C)C)n2)c(CO)c1,test_scaffolds
Cc1ccncc1NCc1c(C)nc2sccn12,test_scaffolds
COc1nc2sccn2c1CNc1cnccc1C,test_scaffolds
Cc1ccncc1Nc1nc2c(cc1C#N)CCC2,test_scaffolds
CCn1cc(Br)cc1C(=O)Nc1cnccc1C,test_scaffolds
Cc1ccncc1NC(=O)c1c[nH]c2ccccc12,test_scaffolds
Cc1ccncc1NC(=O)c1ccc(C#CCN)s1,test_scaffolds
CCc1cc(-c2nccn2Cc2cc(C)no2)on1,test_scaffolds
COC(=O)C1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
O=S(=O)(NCc1ccccc1)Nc1ccc2nc[nH]c2c1,test_scaffolds
O=C(C1CC1)N1CCc2c(ncnc2NCc2cnc3ccccn23)C1,test_scaffolds
CC1CCc2nc(N)c(C#N)c(-c3cccc(OCC(N)=O)c3)c2C1,test_scaffolds
CCOc1ccc(-c2c(C#N)c(N)nc3c2COCC3)cn1,test_scaffolds
OCc1ccc(-c2nccn2CC2OCCc3ccccc32)o1,test_scaffolds
CNC(=O)C(NC(=O)Cc1ccc(OC)cc1)c1ccc(F)c(F)c1,test_scaffolds
CNC(=O)C(NC(=O)Cc1cccc(OC)c1)c1ccc(F)c(F)c1,test_scaffolds
Cc1c(C(C)C)nc(N)c(C#N)c1-c1cccc(OCCO)c1,test_scaffolds
c1ccc(CCCC2CN(c3nnnn3-c3ccccc3)CCO2)cc1,test_scaffolds
Cc1cc(C)n(CC(C)n2ccnc2-c2ccc(-c3cc[nH]n3)o2)n1,test_scaffolds
CN(C)c1cc(N2CCOC(C(F)(F)F)C2)ncn1,test_scaffolds
CCOC(=O)N1CCN(CCc2ccc3c(c2)CCN3)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(CCc2ccc3c(c2)CCN3)CC1,test_scaffolds
CCOC(=O)N1CCN(CCc2ccc3c(c2)CC(C)N3)CC1,test_scaffolds
CCOC(=O)N1CCN(C(C)Cc2ccc3c(c2)CCN3)CC1,test_scaffolds
CCOC(=O)C1CCCN(C(C)C(=O)c2ccc3c(c2)CCN3)C1,test_scaffolds
CCOC(=O)C1CCN(C(C)C(=O)c2ccc3c(c2)CCN3)CC1,test_scaffolds
CCOC(=O)C1CCCN(CC(=O)c2ccc3c(c2)CC(C)N3)C1,test_scaffolds
CCOC(=O)C1CCN(CC(=O)c2ccc3c(c2)CC(C)N3)CC1,test_scaffolds
CC(C(=O)c1ccc(N)cc1)N1CCN(c2ncccn2)CC1,test_scaffolds
CC(C(=O)c1ccc(N)cc1)N1CCC2(CC1)OCCO2,test_scaffolds
CCC(C(=O)c1ccc(N)cc1)N1CCN(c2ncccn2)CC1,test_scaffolds
CCC(C(=O)c1ccc(N)cc1)N1CCC2(CC1)OCCO2,test_scaffolds
Nc1ccc(C(=O)CN2CCN(c3ncccn3)CC2)cc1,test_scaffolds
Nc1ccc(C(=O)CN2CCC3(CC2)OCCO3)cc1,test_scaffolds
Nc1cccc(C(=O)CN2CCC3(CC2)OCCO3)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCCN(CC(=O)c2cccc(N)c2)CC1,test_scaffolds
COc1ccc(C(=O)CN2CCC3(CC2)OCCO3)cc1N,test_scaffolds
COc1ccc(C(=O)C(C)N2CCC3(CC2)OCCO3)cc1N,test_scaffolds
CCC(C(=O)c1ccc(OC)c(N)c1)N1CCC2(CC1)OCCO2,test_scaffolds
CCOc1ccc(C(=O)C(C)N2CCC3(CC2)OCCO3)cc1N,test_scaffolds
CCOc1ccc(C(=O)CN2CCC3(CC2)OCCO3)cc1N,test_scaffolds
COc1ccc(CCNCc2ccncc2)cc1N,test_scaffolds
COc1ccc(CC(C)NCc2ccncc2)cc1N,test_scaffolds
CCOc1ccc(CC(C)NCc2ccncc2)cc1N,test_scaffolds
CCOc1ccc(CCNCc2ccncc2)cc1N,test_scaffolds
CC(C(=O)c1ccc2c(c1)CCN2)N1CCC(C(N)=O)CC1,test_scaffolds
CCC(C(=O)c1ccc2c(c1)CCN2)N1CCC(C(N)=O)CC1,test_scaffolds
CC1Cc2cc(C(=O)CNCc3ccco3)ccc2N1,test_scaffolds
CC1Cc2cc(C(=O)CN3CCC(C(N)=O)CC3)ccc2N1,test_scaffolds
CC1Cc2cc(C(=O)C(C)NCc3ccco3)ccc2N1,test_scaffolds
CC1Cc2cc(C(=O)C(C)N3CCC(C(N)=O)CC3)ccc2N1,test_scaffolds
Cc1cc(Cn2ccnc2-c2ccc3ccccc3n2)on1,test_scaffolds
CCC(C)(C)c1cc(-c2ccc(C(N)=O)cc2)c(C#N)c(N)n1,test_scaffolds
CCc1ncn(Cc2nc(-c3ccc(OC)c(OC)c3OC)no2)n1,test_scaffolds
N#Cc1ccnc(N2CCC(CO)(CCOc3ccccc3)CC2)c1,test_scaffolds
CC(=O)OC12CC3CC(C1)CC(C(=O)N(C)Cc1nc(C)no1)(C3)C2,test_scaffolds
O=C(CNCc1ccco1)c1ccc2c(c1)NCCO2,test_scaffolds
CC(NCc1ccco1)C(=O)c1ccc2c(c1)NCCO2,test_scaffolds
CC1CNc2cc(C(=O)C(C)NCc3ccco3)ccc2O1,test_scaffolds
CC1CNc2cc(C(=O)CNCc3ccco3)ccc2O1,test_scaffolds
CCC1CNc2cc(C(=O)CNCc3ccco3)ccc2O1,test_scaffolds
CC1(C)CNc2cc(C(=O)CNCc3ccco3)ccc2O1,test_scaffolds
CC(NCc1ccco1)C(=O)c1ccc2c(c1)NCC(C)(C)O2,test_scaffolds
CCC1CNc2cc(C(=O)C(C)NCc3ccco3)ccc2O1,test_scaffolds
CCn1c(CN)cc(=O)n2nc(C(F)(F)F)cc12,test_scaffolds
CCC(CC)c1cc2n(CC)c(CN)cc(=O)n2n1,test_scaffolds
Cc1[nH]c2cc(C(F)(F)F)nn2c(=O)c1CCO,test_scaffolds
CCC(CC)c1cc2[nH]c(C)c(CCO)c(=O)n2n1,test_scaffolds
Cc1[nH]c2cc(C(C)(C)C)nn2c(=O)c1CCC#N,test_scaffolds
Cc1[nH]c2cc(C(F)(F)F)nn2c(=O)c1CCC#N,test_scaffolds
CCC(CC)c1cc2[nH]c(C)c(CCC#N)c(=O)n2n1,test_scaffolds
CCc1c(C)nn2c(=O)c(C3CCCC3)c(C)[nH]c12,test_scaffolds
CCc1c(C)nn2c(=O)c(CC(F)(F)F)c(C)[nH]c12,test_scaffolds
Cc1nn2c(=O)c(C3CCCC3)c(C)[nH]c2c1-c1ccccn1,test_scaffolds
Cc1nn2c(=O)c(C3CCCC3)c(C)[nH]c2c1-c1cccnc1,test_scaffolds
Cc1nn2c(=O)c(C3CCCC3)c(C)[nH]c2c1Br,test_scaffolds
CCOC(=O)c1c(C)nn2c(=O)c(C3CCCC3)c(C)[nH]c12,test_scaffolds
Cc1nn2c(=O)c(C)c(C)[nH]c2c1Cc1ccccc1,test_scaffolds
CCc1cnn2c(=O)c(CC(F)(F)F)c(C)[nH]c12,test_scaffolds
Cc1[nH]c2c(-c3cccnc3)cnn2c(=O)c1C1CCCC1,test_scaffolds
Cc1[nH]c2c(Cc3ccccc3)cnn2c(=O)c1C(C)C,test_scaffolds
Cc1[nH]c2c(Cc3ccccc3)cnn2c(=O)c1C,test_scaffolds
Cc1nn2c(=O)c3c([nH]c2c1-c1cccnc1)CCC3,test_scaffolds
O=c1c2c([nH]c3c(-c4cccnc4)cnn13)CCC2,test_scaffolds
O=c1c2c([nH]c3c(-c4cccs4)cnn13)CCC2,test_scaffolds
Cc1cc(C)n2nc(C)c(-c3ccccc3F)c2n1,test_scaffolds
Cc1cc(C)n2nc(C)c(-c3cccc(F)c3)c2n1,test_scaffolds
Cc1cc(=O)n2nc(C)c(Cc3ccccc3)c2[nH]1,test_scaffolds
COCc1ncc(CN2CCCC(N3CCCC3=O)C2)cn1,test_scaffolds
COc1cc(OC)c(-c2csc(C)n2)cc1N,test_scaffolds
Brc1cnc2oc(N3CCCCC3)nc2c1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2nccc(N)n2)CC1,test_scaffolds
COc1ccc2c(c1)c(C(=O)C1CCCC1)cn2C,test_scaffolds
COc1ccc2c(C(=O)C3CCCC3)cn(C)c2c1,test_scaffolds
COc1cccc2c1c(C(=O)C1CCCC1)cn2C,test_scaffolds
COc1cccc2c(C(=O)C3CCCC3)cn(C)c12,test_scaffolds
CC(C)c1cc(-c2cc(Cl)ccc2OCC(N)=O)c(C#N)c(N)n1,test_scaffolds
CCc1csc(CNC(=O)C(N)c2ccccc2)n1,test_scaffolds
O=C(CCc1nc2ccccc2[nH]1)N1CC(O)C(N2CCOCC2)C1,test_scaffolds
COc1ccccc1-n1cc(Cn2ccnc2-c2[nH]cnc2C)cn1,test_scaffolds
FC(F)(F)CCc1ccnc(NCC2CCOCC2)n1,test_scaffolds
Cc1ccc(-c2nc(CN3CCc4n[nH]cc4C3)c(C)o2)s1,test_scaffolds
O=C(CCc1ccccc1)N1CCOc2ccccc21,test_scaffolds
COc1ccc2c(c1)Cc1c-2nc(N)c(C#N)c1-c1ccncc1,test_scaffolds
CCn1ncnc1CN1CCOC(Cc2cccc3ccccc23)C1,test_scaffolds
CCN(Cc1ccccc1)C(=O)CCN1CCOC(C(F)(F)F)C1,test_scaffolds
Cc1cc(C2CCC2)nc(NC(C(N)=O)C(C)O)n1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(-c2cccc3nonc23)c(C#N)c(N)n1,test_scaffolds
CC(C)c1cncnc1N1CCOC(C(F)(F)F)C1,test_scaffolds
Nc1ncccc1OCc1nc(-c2ccc3c(c2)OCO3)no1,test_scaffolds
O=c1ccc(-c2ccccc2)nn1CCn1ccnc1-c1cccs1,test_scaffolds
Cc1noc(C)c1-c1c(C)c(-c2ccccc2)nc(N)c1C#N,test_scaffolds
c1cc(C2CCCC2)nc(N2CCC3(CCO3)CC2)n1,test_scaffolds
Cc1cccc2nc(C(=O)N(C)Cc3noc(C4CCC4)n3)c(F)n12,test_scaffolds
COCc1cc(N2CCOC(C(F)(F)F)C2)ncn1,test_scaffolds
COc1nc2c(cc1CNC(=O)CC1CC1)C(=O)N(C1CCCC1)C2,test_scaffolds
CCn1cc(Cn2ccnc2-c2cc(C#CCO)cs2)cn1,test_scaffolds
CCCn1cc(C(=O)N2CC3CC=CCC3C2)c(C)n1,test_scaffolds
O=C(Cn1ccc(=O)c2ccccc21)N1CC2C3CCC(CC3)C2C1,test_scaffolds
Cc1nc[nH]c1-c1nccn1Cc1nc(C)c2c(n1)CCCC2,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CN1CCC(=O)N(CC2CC2)C(C(C)C)C1,test_scaffolds
Cc1ccc(-c2ccnc(-c3cc[nH]n3)n2)c(C)n1,test_scaffolds
Oc1ccc(C(O)CNc2nccc(CCC(F)(F)F)n2)cc1,test_scaffolds
CCC1CN(Cc2nccs2)CCC(=O)N1Cc1ccccc1,test_scaffolds
CCOc1cccc(OC(=O)N2CCNCC2)c1,test_scaffolds
CCOc1ccc(OC(=O)N2CCNCC2)cc1,test_scaffolds
Cc1c(-c2cc(C#N)c(N)[nH]2)c2ccccc2n1C,test_scaffolds
COc1ccc(-c2csc(C(C)=O)n2)cc1F,test_scaffolds
COc1ccc(F)cc1-c1csc(C(C)=O)n1,test_scaffolds
CC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2C,test_scaffolds
Nc1cnc(COc2cccc3ccccc23)nc1,test_scaffolds
Nc1ccnc(COc2cccc3ccccc23)n1,test_scaffolds
N#CC(NCCN1CCOCC1)C1CCCCC1,test_scaffolds
Nc1nc(-c2ccc(Oc3ccccc3)cc2)co1,test_scaffolds
CN1C(=O)Cc2cc(-c3cc(C#N)c(N)[nH]3)ccc21,test_scaffolds
Nc1cnc(NCCc2c[nH]c3ccccc23)nc1,test_scaffolds
CCC(C)C(Nc1nc(C)cc(C2CCC2)n1)C(N)=O,test_scaffolds
Cc1noc(C)c1CCc1nn2c(CC(C)C)nnc2s1,test_scaffolds
Nc1c[nH]c(=O)c(-c2cccc(C(F)(F)F)c2)c1,test_scaffolds
Nc1c[nH]c(=O)c(-c2ccc(C(F)(F)F)cc2)c1,test_scaffolds
CCN1Cc2nc(OC)c(CNC(=O)c3cc(N)[nH]n3)cc2C1=O,test_scaffolds
Nc1cnc(Cc2ccc3c(c2)CCC(=O)N3)nc1,test_scaffolds
Cc1cc(N)nc(-c2ccc3c(c2)CCC(=O)N3)n1,test_scaffolds
CN1C(=O)CCc2cc(-c3ncc(N)cn3)ccc21,test_scaffolds
CN1C(=O)CCc2cc(-c3nccc(N)n3)ccc21,test_scaffolds
OCc1ccc(-c2nccn2Cc2noc(-c3ccccc3)n2)o1,test_scaffolds
COC(Cn1ccnc1-c1ccc(NC(C)=O)cc1)c1cccs1,test_scaffolds
COc1ccc(CC2NCCNC2=O)cc1Cl,test_scaffolds
Cc1cc(Cl)ccc1OC(=O)N1CCNCC1,test_scaffolds
Cc1cc(OC(=O)N2CCNCC2)ccc1Cl,test_scaffolds
Cc1ccc(Cl)c(OC(=O)N2CCNCC2)c1,test_scaffolds
CCOc1ccc(C(=O)N2CCOC(Cc3cccc(F)c3)C2)o1,test_scaffolds
Cc1ccccc1-n1cc(-c2c(C#N)c(N)nc3c2COCC3)cn1,test_scaffolds
Nc1cnc(-c2ccc(OC3CCCC3)cc2)nc1,test_scaffolds
Nc1ccnc(-c2ccc(OC3CCCC3)cc2)n1,test_scaffolds
CC(=O)c1csc(NCCN2CCOCC2)n1,test_scaffolds
CC(=O)c1cnoc1-c1ccc2c(c1)CC(=O)N2C,test_scaffolds
CC(C#N)NC(=O)c1ccc(-c2ccccc2)s1,test_scaffolds
Nc1nc2scc(-c3ccc4c(c3)CCC4)n2n1,test_scaffolds
CC(C)C(C#N)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=C1NCCNC1Cc1cccc(C(F)(F)F)c1,test_scaffolds
O=C1NCCNC1Cc1ccc(C(F)(F)F)cc1,test_scaffolds
COc1cc(C)c(C)cc1-c1csc(CC#N)n1,test_scaffolds
COc1cc(C)c(-c2csc(CC#N)n2)cc1C,test_scaffolds
CCc1cc(-c2csc(CC#N)n2)ccc1OC,test_scaffolds
CCc1ccc(OC)c(-c2csc(CC#N)n2)c1,test_scaffolds
CCOc1ccc(-c2csc(CC#N)n2)cc1C,test_scaffolds
COc1c(C)cc(C)cc1-c1csc(CC#N)n1,test_scaffolds
COc1ccc(-c2csc(CC#N)n2)c(C)c1C,test_scaffolds
O=C(Oc1ccc(F)cc1Cl)N1CCNCC1,test_scaffolds
O=C1NCCNC1Cc1ccc(Cl)c(Cl)c1,test_scaffolds
O=C1NCCNC1Cc1ccc(Cl)cc1Cl,test_scaffolds
O=C1NCCNC1Cc1cc(Cl)ccc1Cl,test_scaffolds
O=C1NCCNC1Cc1cc(Cl)cc(Cl)c1,test_scaffolds
O=C1NCCNC1Cc1cccc(Cl)c1Cl,test_scaffolds
CC(=O)c1nc(-c2ccc(CC(C)C)cc2)cs1,test_scaffolds
COc1cc(OC)cc(-c2onc3c2CNCC3)c1,test_scaffolds
Nc1ccc2c(c1)N(C(=O)C1CCCCC1)CCO2,test_scaffolds
Nc1ccc2c(c1)OCCN2C(=O)C1CCCCC1,test_scaffolds
Nc1cccc2c1OCCN2C(=O)C1CCCCC1,test_scaffolds
COc1cc(C)c(C)cc1-c1csc(C(C)=O)n1,test_scaffolds
COc1cc(C)c(-c2csc(C(C)=O)n2)cc1C,test_scaffolds
CCCOc1ccc(-c2csc(C(C)=O)n2)cc1,test_scaffolds
CCc1cc(-c2csc(C(C)=O)n2)ccc1OC,test_scaffolds
CCc1ccc(OC)c(-c2csc(C(C)=O)n2)c1,test_scaffolds
CCOc1ccc(-c2csc(C(C)=O)n2)cc1C,test_scaffolds
CC(=O)c1nc(-c2ccc(OC(C)C)cc2)cs1,test_scaffolds
COc1c(C)cc(C)cc1-c1csc(C(C)=O)n1,test_scaffolds
COc1ccc(-c2csc(C(C)=O)n2)c(C)c1C,test_scaffolds
CC(=O)c1csc(Nc2ccc3c(c2)OCO3)n1,test_scaffolds
CCOc1ccc(-c2csc(CC#N)n2)cc1F,test_scaffolds
COc1ccc(-c2ccc(C(C)=O)s2)cc1OC,test_scaffolds
CC(C)(C)c1cccc(OC(=O)N2CCNCC2)c1,test_scaffolds
CC1(c2cc(-c3ccc(Cn4cccn4)cc3)c(C#N)c(N)n2)CC1,test_scaffolds
FC(F)(F)c1ccnc(N2CC(c3ccccn3)C2)c1,test_scaffolds
COc1ccc(-c2csc(C(C)=O)n2)cc1OC,test_scaffolds
COc1ccc(OC)c(-c2csc(C(C)=O)n2)c1,test_scaffolds
COc1ccc(-c2csc(C(C)=O)n2)c(OC)c1,test_scaffolds
COc1ccc(-c2csc(CC#N)n2)cc1Cl,test_scaffolds
COc1ccc(-c2csc(CC#N)n2)c(Cl)c1,test_scaffolds
CCOc1ccc(-c2csc(C(C)=O)n2)cc1F,test_scaffolds
Cc1cc(N)nc(COc2cccc3ccccc23)n1,test_scaffolds
COc1cc(OC)cc(OC(=O)N2CCNCC2)c1,test_scaffolds
CC(=O)c1ccc2[nH]c(COc3ccccc3)nc2c1,test_scaffolds
COc1ccc(-c2csc(C(C)=O)n2)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1-c1csc(C(C)=O)n1,test_scaffolds
COc1ccc(-c2csc(C(C)=O)n2)c(Cl)c1,test_scaffolds
CN1C(=O)CCc2cc(Cc3ncc(N)cn3)ccc21,test_scaffolds
Cc1cc(N)nc(-c2ccc3c(c2)CCC(=O)N3C)n1,test_scaffolds
CCC(=O)c1ccc(N(C)CCc2ccncc2)cc1,test_scaffolds
Cc1cc(OC(=O)N2CCNCC2)cc(C)c1Cl,test_scaffolds
O=C1NCCNC1Cc1ccc(Br)cc1,test_scaffolds
O=C1NCCNC1Cc1cccc(Br)c1,test_scaffolds
CC(C)c1cc(-c2ccc3c(c2)OCCO3)nc(N)n1,test_scaffolds
CC(C)CC(C#N)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=c1cc(-c2ccc(OC3CCCC3)cc2)[nH]c(=O)[nH]1,test_scaffolds
N#CC(NCc1ccc2c(c1)OCO2)C1CCCCC1,test_scaffolds
COc1ccc(-c2csc(CC#N)n2)cc1C(C)C,test_scaffolds
CCOc1cc(C)c(-c2csc(CC#N)n2)cc1C,test_scaffolds
CC(C)COc1ccc(-c2csc(CC#N)n2)cc1,test_scaffolds
CC(C)(C)Oc1ccc(-c2csc(CC#N)n2)cc1,test_scaffolds
Cc1cc(-c2csc(CC#N)n2)ccc1OC(C)C,test_scaffolds
COc1c(C)cc(-c2csc(CC#N)n2)c(C)c1C,test_scaffolds
CC(=O)c1csc(COc2ccc3c(c2)CCC3)n1,test_scaffolds
Cn1cnnc1SCCn1ccnc1-c1ccc(-c2cc[nH]n2)o1,test_scaffolds
N#Cc1c(N)nc2c(c1-c1ccc(Cl)cc1)C1CCC(C2)N1,test_scaffolds
CC=CCc1nnc(C(=O)N2CCC3(CCCN(C)C3=O)C2)o1,test_scaffolds
Cc1cc(C2CCC2)nc(NCCNC(=O)C(C)C)n1,test_scaffolds
CCc1ccc(-c2nccn2CCc2nc(C)c3c(n2)CCC3)o1,test_scaffolds
COCCC1CCCCN1C(=O)c1cccc2[nH]c(C)nc12,test_scaffolds
CC(c1ccccc1)c1nccn1-c1ccc(S(N)(=O)=O)cc1,test_scaffolds
CCC(c1cccnc1)N(C)C(=O)c1ccc(CO)o1,test_scaffolds
COC(=O)C(c1ccccc1)N1CCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
Cc1ncc(CC(=O)N2CCOC(c3ccc(Cl)cc3)C2)c(=O)[nH]1,test_scaffolds
Cc1cc(C2CCC2)nc(NCc2nnc3n2CCC3)n1,test_scaffolds
CC1=CCC2CN(C(=O)c3ccc(-c4cc[nH]n4)cc3)CC2C1,test_scaffolds
COCCOc1ccc(-c2csc(CC#N)n2)cc1,test_scaffolds
COc1cc(-c2csc(CC#N)n2)c(OC)cc1C,test_scaffolds
COc1ccc(-c2csc(CC#N)n2)c(OC)c1C,test_scaffolds
CN(Cc1ccc2nonc2c1)S(=O)(=O)NCc1ccccc1,test_scaffolds
O=C(Oc1c(Cl)cccc1Cl)N1CCNCC1,test_scaffolds
O=C(Oc1cc(Cl)ccc1Cl)N1CCNCC1,test_scaffolds
O=C(Oc1ccc(Cl)cc1Cl)N1CCNCC1,test_scaffolds
O=C(Oc1cccc(Cl)c1Cl)N1CCNCC1,test_scaffolds
O=C(Oc1cc(Cl)cc(Cl)c1)N1CCNCC1,test_scaffolds
O=C(Oc1ccc(Cl)c(Cl)c1)N1CCNCC1,test_scaffolds
O=S(=O)(c1ccccc1O)N1CCc2ccccc21,test_scaffolds
COc1ccc(-c2csc(C(C)=O)n2)cc1C(C)C,test_scaffolds
CCOc1cc(C)c(-c2csc(C(C)=O)n2)cc1C,test_scaffolds
CC(=O)c1nc(-c2ccc(OCC(C)C)cc2)cs1,test_scaffolds
CC(=O)c1nc(-c2ccc(OC(C)(C)C)cc2)cs1,test_scaffolds
CC(=O)c1nc(-c2ccc(OC(C)C)c(C)c2)cs1,test_scaffolds
COc1c(C)cc(-c2csc(C(C)=O)n2)c(C)c1C,test_scaffolds
CC(C)(O)CNC(=O)c1ccc(-c2ccccc2)s1,test_scaffolds
CC(C)Oc1ccc(-c2csc(CC#N)n2)cc1F,test_scaffolds
Nc1nc(N)nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1,test_scaffolds
CC(=O)C(O)C1OC(n2cc(C)c(=O)n(C(C)=O)c2=O)CC1O,test_scaffolds
COCCOc1ccc(-c2csc(C(C)=O)n2)cc1,test_scaffolds
COc1cc(-c2csc(C(C)=O)n2)c(OC)cc1C,test_scaffolds
COc1ccc(-c2csc(C(C)=O)n2)c(OC)c1C,test_scaffolds
COc1cc(C2(C(C)=O)CCCC2)cc(OC)c1OC,test_scaffolds
COc1cc(C)c(Cl)cc1-c1csc(CC#N)n1,test_scaffolds
COc1cc(C)c(-c2csc(CC#N)n2)cc1Cl,test_scaffolds
CCOc1ccc(-c2csc(CC#N)n2)cc1Cl,test_scaffolds
COc1c(C)cc(Cl)cc1-c1csc(CC#N)n1,test_scaffolds
CC(=O)c1nc(-c2ccc(OC(C)C)c(F)c2)cs1,test_scaffolds
CC(=O)c1ccc2c(c1)nc(COc1ccccc1)n2C,test_scaffolds
COc1cc(C)c(Cl)cc1-c1csc(C(C)=O)n1,test_scaffolds
COc1cc(C)c(-c2csc(C(C)=O)n2)cc1Cl,test_scaffolds
CCOc1ccc(-c2csc(C(C)=O)n2)cc1Cl,test_scaffolds
COc1c(C)cc(Cl)cc1-c1csc(C(C)=O)n1,test_scaffolds
Nc1ccc2c(c1)N(C(=O)CCc1ccccc1)CCO2,test_scaffolds
Nc1ccc2c(c1)OCCN2C(=O)CCc1ccccc1,test_scaffolds
Nc1cccc2c1OCCN2C(=O)CCc1ccccc1,test_scaffolds
CC(C)C(=O)c1ccc(N(C)CCc2ccncc2)cc1,test_scaffolds
Cc1ccc(CC2NCCNC2=O)cc1Br,test_scaffolds
Cc1ccc(CC2NCCNC2=O)c(Br)c1,test_scaffolds
Cc1cc(Br)ccc1CC1NCCNC1=O,test_scaffolds
Cc1cc(CC2NCCNC2=O)ccc1Br,test_scaffolds
Nc1ncnc(C(F)(F)F)c1-c1ccc2c(c1)OCO2,test_scaffolds
Cc1cc(C(=O)NC(CC(C)(C)C)c2cccnc2)[nH]n1,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCOC(C(F)(F)F)C2)n(C)n1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N3CCn4cccc4C3C)n2c1,test_scaffolds
Cc1cc(C(=O)NCc2n[nH]c3c2CCC3)c2cnn(C(C)C)c2n1,test_scaffolds
CC(C)(Cc1ccc(F)cc1)NC(=O)C1CNCC(=O)N1,test_scaffolds
CC(C)c1cccc(-n2ccnc2-c2c[nH]cn2)c1,test_scaffolds
O=C(Oc1ccccc1Br)N1CCNCC1,test_scaffolds
O=C(Oc1cccc(Br)c1)N1CCNCC1,test_scaffolds
O=C(Oc1ccc(Br)cc1)N1CCNCC1,test_scaffolds
O=C1NCCNC1Cc1cc(C(F)(F)F)ccc1Cl,test_scaffolds
O=C1NCCNC1Cc1ccc(Cl)c(C(F)(F)F)c1,test_scaffolds
Nc1ncc(S(=O)(=O)c2ccc3c(c2)OCCO3)cn1,test_scaffolds
Nc1cnc(COc2ccc(Oc3ccccc3)cc2)nc1,test_scaffolds
Nc1ccnc(COc2ccc(Oc3ccccc3)cc2)n1,test_scaffolds
Cc1nc(N)c(-c2ccc3c(c2)OCO3)c(C(F)(F)F)n1,test_scaffolds
N#CC1(NC(=O)c2cc3ccccc3oc2=O)CCOCC1,test_scaffolds
Nc1ccc2c(c1)N(C(=O)c1ccc3c(c1)OCO3)CCO2,test_scaffolds
Nc1ccc2c(c1)OCCN2C(=O)c1ccc2c(c1)OCO2,test_scaffolds
Nc1cccc2c1OCCN2C(=O)c1ccc2c(c1)OCO2,test_scaffolds
CN1C(=O)CCc2cc(-c3csc4nc(N)nn34)ccc21,test_scaffolds
COc1c(Cl)cc(Cl)cc1-c1csc(C(C)=O)n1,test_scaffolds
COc1cc(Cl)c(-c2csc(C(C)=O)n2)cc1Cl,test_scaffolds
c1cncc(COC2CCCN(c3nccc(C4CCCC4)n3)C2)c1,test_scaffolds
OC1CN(c2ncccc2Cl)CCC1N1CCOCC1,test_scaffolds
CCc1nc(Cn2ccnc2-c2ccc(-n3cccn3)cc2C)no1,test_scaffolds
CCc1cc(-c2nccn2-c2ccc3c(c2)COC3)on1,test_scaffolds
OCC1CCC(CNc2nccc(C3CCCC3)n2)CC1,test_scaffolds
N#CC1(NC(=O)c2cccc(-c3ccccc3)c2)CCOCC1,test_scaffolds
Cc1noc(C)c1CNC(=O)CN1C(=O)N(C)Cc2ccccc21,test_scaffolds
c1ccc(CNc2ncc(-c3nccn3CC3CCCCO3)cn2)cc1,test_scaffolds
CCc1ccc(CN2CCC(=O)N(CC3CC3)C(C(C)C)C2)nc1,test_scaffolds
N#Cc1c(C2CC2)cc(-c2cc(F)cc(F)c2)nc1N,test_scaffolds
CCNC(=O)N1CCC(NC(=O)c2ccnc(C(C)C)n2)CC1,test_scaffolds
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccccc1O,test_scaffolds
COc1ccc(-c2csc(CC#N)n2)cc1Br,test_scaffolds
COc1ccc(Br)cc1-c1csc(CC#N)n1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCOc2ccc(N)cc21,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCOc2cc(N)ccc21,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCOc2c(N)cccc21,test_scaffolds
COc1ccc(-c2csc(C(C)=O)n2)cc1Br,test_scaffolds
COc1ccc(Br)cc1-c1csc(C(C)=O)n1,test_scaffolds
CCOC(=O)COc1ccc(-c2csc(NC(C)=O)n2)cc1,test_scaffolds
Cc1nc(N2CCC(N3CCOCC3)C(O)C2)cc(-n2cccn2)n1,test_scaffolds
Cc1cnc(Cn2ccnc2-c2ccnc(C(C)C)n2)cn1,test_scaffolds
CSc1ccc(-c2nc(CN3CC(n4cccn4)C3)c(C)o2)cc1,test_scaffolds
Cc1cc(C(=O)N2CCC3(CCOCC3)CC2)c(=O)n(C)c1C,test_scaffolds
CS(=O)(=O)c1ccc(-c2cc(C3CC3)c(C#N)c(N)n2)cc1,test_scaffolds
CC(=O)c1cccc(OCC(=O)N2CCC(C)CC2)c1,test_scaffolds
CC(=O)c1ccccc1OCC(=O)N1CCC(C)CC1,test_scaffolds
CC(=O)c1ccccc1OCC(=O)Nc1nnc(C)s1,test_scaffolds
CCC(NCc1ccncc1)C(O)c1ccccc1,test_scaffolds
CC(C)C(NCc1ccncc1)C(O)c1ccccc1,test_scaffolds
Cc1ccc(C(O)C(C)NCc2ccncc2)cc1,test_scaffolds
CCC(NCc1ccncc1)C(O)c1ccc(C)cc1,test_scaffolds
Cc1ccc(C(O)C(NCc2ccncc2)C(C)C)cc1,test_scaffolds
Cc1ccc(C(O)C(C)NCc2ccncc2)cc1C,test_scaffolds
CCC(NCc1ccncc1)C(O)c1ccc(C)c(C)c1,test_scaffolds
CCc1ccc(C(O)C(C)NCc2ccncc2)cc1,test_scaffolds
CCc1ccc(C(O)C(CC)NCc2ccncc2)cc1,test_scaffolds
CC(C)c1ccc(C(O)C(C)NCc2ccncc2)cc1,test_scaffolds
CC(NCc1ccncc1)C(O)c1ccc(Cl)cc1,test_scaffolds
CC(NCc1ccncc1)C(O)c1ccc(F)cc1,test_scaffolds
CCC(NCc1ccncc1)C(O)c1ccc(F)cc1,test_scaffolds
CC(C)C(NCc1ccncc1)C(O)c1ccc(F)cc1,test_scaffolds
Cc1ccc(C(O)C(C)NCc2ccncc2)c(C)c1,test_scaffolds
CCC(NCc1ccncc1)C(O)c1ccc(C)cc1C,test_scaffolds
Cc1cc(C(O)CNCc2ccncc2)ccc1Cl,test_scaffolds
COc1ccc(C)cc1C(O)C(C)NCc1ccncc1,test_scaffolds
COc1ccc(C(O)C(C)NCc2ccncc2)cc1C,test_scaffolds
COc1ccc(C(O)C(C)NCc2ccncc2)cc1,test_scaffolds
CCC(NCc1ccncc1)C(O)c1ccc(OC)cc1,test_scaffolds
CCOc1ccc(C(O)C(C)NCc2ccncc2)cc1,test_scaffolds
CC(C)Oc1ccc(C(O)CNCc2ccncc2)cc1,test_scaffolds
COc1cccc(C(O)C(C)NCc2ccncc2)c1,test_scaffolds
CCC(NCc1ccncc1)C(O)c1cccc(OC)c1,test_scaffolds
CC(NCc1ccc(F)cc1)C(O)c1cccs1,test_scaffolds
Cc1ccc(CNC(C)C(O)c2cccs2)cc1,test_scaffolds
COc1ccccc1CNC(C)C(O)c1cccs1,test_scaffolds
CC(NC(C)C(O)c1cccs1)c1ccccc1,test_scaffolds
CC(NCc1ccc(Cl)cc1)C(O)c1cccs1,test_scaffolds
CC(NCc1ccccc1F)C(O)c1cccs1,test_scaffolds
CC(NCc1ccccc1Cl)C(O)c1cccs1,test_scaffolds
CCC(NCc1ccccc1)C(O)c1cccs1,test_scaffolds
CCC(NCc1ccc(F)cc1)C(O)c1cccs1,test_scaffolds
CCC(NCc1ccccc1F)C(O)c1cccs1,test_scaffolds
CC(C)C(NCc1ccccc1)C(O)c1cccs1,test_scaffolds
CC(=O)Nc1ccc(C(O)CNCc2ccncc2)cc1,test_scaffolds
Cc1cc(C)c(C(O)C(C)NCc2ccncc2)c(C)c1,test_scaffolds
Cc1cc(C(O)C(C)NCc2ccncc2)ccc1F,test_scaffolds
CCC(NCc1ccncc1)C(O)c1ccc(F)c(C)c1,test_scaffolds
CCOc1ccc(C)cc1C(O)CNCc1ccncc1,test_scaffolds
Cc1ccc(CS(=O)(=O)N2CCCC(N3CCCC3=O)C2)cc1,test_scaffolds
CC1CCCc2c1nc(N)c(C#N)c2-c1ccc(C(N)=O)cc1,test_scaffolds
CC(C)CC(Nc1nccc(C2CCCC2)n1)C(N)=O,test_scaffolds
COc1cccc(CC2CN(Cc3nnc(C(C)C)o3)CCO2)c1,test_scaffolds
COc1ccc2cc(C3CN(C(=O)c4ccccn4)CCO3)ccc2c1,test_scaffolds
CCC(C)(C)c1cc(-c2ccc(OCC(N)=O)cc2)c(C#N)c(N)n1,test_scaffolds
Cc1[nH]nc(CCC(=O)N2CCC(N3CCOCC3)C(O)C2)c1C,test_scaffolds
N#Cc1cccc(-c2nccn2-c2ccc(-c3ccn[nH]3)cc2)c1,test_scaffolds
Cc1nn(C)cc1-c1c(C)c(-c2ccc3c(c2)OCO3)nc(N)c1C#N,test_scaffolds
O=C(c1ccc(C2CCCO2)s1)N1CCC2(CCCO2)CC1,test_scaffolds
Cn1ccnc1-c1nccn1CCc1nc2ccccc2[nH]1,test_scaffolds
COc1c(C)cc(C)cc1C(O)CNCc1ccncc1,test_scaffolds
COc1cc(C)c(C(O)CNCc2ccncc2)c(C)c1,test_scaffolds
CCCc1ccc(C(O)C(C)NCc2ccncc2)cc1,test_scaffolds
CC(NCc1ccncc1)C(O)c1cc(F)ccc1F,test_scaffolds
Cc1nc[nH]c1-c1nccn1Cc1cn2ccsc2n1,test_scaffolds
Cc1ccc(C(N)=O)c(N2CC(c3ccccn3)C2)n1,test_scaffolds
CCC1CN(C(=O)c2ncc[nH]2)CCC(=O)N1Cc1ccccc1,test_scaffolds
N#Cc1c(-c2cccnc2)cc(-c2nc3ccccc3[nH]2)nc1N,test_scaffolds
CC(NCc1ccncc1)C(O)c1ccc(F)c(F)c1,test_scaffolds
CC1c2cccn2CCN1C(=O)Cc1nc(-c2cccnc2)n[nH]1,test_scaffolds
COC(=O)CCNc1sc2c(c1C#N)CCC2,test_scaffolds
CCOC(=O)CCNc1sc2c(c1C#N)CCC2,test_scaffolds
COC(=O)C(C)CNc1sc2c(c1C#N)CCC2,test_scaffolds
COC(=O)CCNc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
COC(=O)CCNc1nc(-c2ccc(C)cc2)c(C)s1,test_scaffolds
CCOC(=O)CCNc1nc(-c2ccc(C)cc2)c(C)s1,test_scaffolds
CCc1ccc(-c2csc(NCCC(=O)OC)n2)cc1,test_scaffolds
COC(=O)CCNc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCOC(=O)CCNc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
COC(=O)C(C)CNc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
COC(=O)CCNc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COC(=O)C(C)CNc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COC(=O)CCNc1nc(-c2ccc(OC)cc2)c(C)s1,test_scaffolds
COC(=O)CCNc1nc(-c2ccc(C)c(C)c2)cs1,test_scaffolds
O=C(c1ccc(Cn2cnnn2)cc1)N1CCC2(CCCO2)CC1,test_scaffolds
CC(=O)Nc1ccc(-c2nccn2-c2ccc3scnc3c2)cc1,test_scaffolds
CNc1nc(C(=O)N2CCC(N3CCCC3=O)CC2)cs1,test_scaffolds
CCc1nnc(CN2CCC3(CCCO3)CCC2=O)o1,test_scaffolds
COc1cc2c(cc1-c1cc(-c3ccc[nH]3)nc(N)c1C#N)OCCO2,test_scaffolds
O=C(c1cnn2cc(CCO)cnc12)N1CCC2(CCOCC2)CC1,test_scaffolds
COc1nc2c(cc1CNC(=O)C1(C)CC1)C(=O)N(C1CCCC1)C2,test_scaffolds
Cc1ccc(-c2ccnc(NCC(=O)Nc3ccccc3C)n2)c(C)n1,test_scaffolds
CCc1nccc(-c2nccn2-c2ccc(-c3ccn[nH]3)cc2)n1,test_scaffolds
CCc1c(C)nn(CC(=O)N2CCn3cccc3C2C)c1C,test_scaffolds
O=C(c1ccc(-c2cc[nH]n2)nc1)N1CCC(Oc2cccnc2)CC1,test_scaffolds
Cc1nc(C(C)C)ncc1C(=O)N1CC2C3CCC(C3)C2C1,test_scaffolds
Cc1nc(C)n(CCCNC(=O)c2cnc3ccnn3c2C)n1,test_scaffolds
CCC1(C)C(=O)NCCN1Cc1cnn(C)c1C1CC1,test_scaffolds
CCc1ccc(-c2nccn2-c2ccc(Cc3n[nH]c(C)n3)cc2)nc1,test_scaffolds
O=C1NCCN1CCn1ccnc1-c1ccc(CO)o1,test_scaffolds
CC1CCc2nc(N)c(C#N)c(-c3cccc(OCCO)c3)c2C1,test_scaffolds
Cc1nc(Cn2ccnc2-c2cnc(N3CCCC3)s2)cs1,test_scaffolds
CC1=CCC2CN(c3cc(C(=O)NC4CC4)ccn3)CC2C1,test_scaffolds
O=C(NCCSc1cn[nH]n1)c1cccc2c1NCCC2,test_scaffolds
Cc1cccnc1CC(C)NC(=O)Cn1cnc2ccsc2c1=O,test_scaffolds
CCN1CC(NC(=O)c2ccc3c(c2)N(C)C(=O)CO3)CC1=O,test_scaffolds
CN1C(=O)CC(C(=O)N(CCO)Cc2cccs2)c2ccccc21,test_scaffolds
Cc1csc(-c2nccn2CCc2c(C)n[nH]c2C)n1,test_scaffolds
Cc1ccc(-c2ccnc(NCc3cnn4ccccc34)n2)c(C)n1,test_scaffolds
CC(C)c1nccc(-c2nccn2C(C)c2cccs2)n1,test_scaffolds
O=C(c1cc(-c2ccccc2)on1)N1CCc2c(nc[nH]c2=O)C1,test_scaffolds
Cc1nc(-c2nccn2Cc2ccc3c(c2)CC(C)(C)O3)co1,test_scaffolds
Cc1cc(C)n(C(C)CNc2nccc(CCC(F)(F)F)n2)n1,test_scaffolds
Cc1nc2c(C(=O)N(C)CCCn3cccn3)cccc2[nH]1,test_scaffolds
COc1ccc2[nH]nc(-c3cc(-c4ccc[nH]4)nc(N)c3C#N)c2c1,test_scaffolds
O=C(C1CC1)N1CCc2c(ncnc2NCCCN2CCOCC2)C1,test_scaffolds
COc1ccccc1-c1nccn1Cc1ccc(N2CCCC2=O)cc1,test_scaffolds
C1CCC(c2nnc3sc(CCCN4CCOCC4)nn23)C1,test_scaffolds
Cn1c(CCC(=O)N2CCC3(CCCO3)CC2)nc2cccnc21,test_scaffolds
Cc1nc[nH]c1-c1nccn1Cc1scnc1-c1ccccc1,test_scaffolds
N#Cc1c(N)nc2c(c1-c1ccc(CO)o1)CCc1[nH]ccc1-2,test_scaffolds
Cc1nc[nH]c1-c1nccn1CCc1scnc1C,test_scaffolds
O=C(c1cc2sccc2[nH]1)N1CC(O)C(N2CCOCC2)C1,test_scaffolds
CCc1c(C(C)C)nc(N)c(C#N)c1-c1ccc(S(C)(=O)=O)cc1,test_scaffolds
COc1cccc(CCNC(=O)C2CNCC(=O)N2)c1OC,test_scaffolds
COc1ccc2cc(C3CN(CCn4cccn4)CCO3)ccc2c1,test_scaffolds
Nc1ccc(NC(=O)CCCc2ccc(Cl)cc2)nc1,test_scaffolds
Cc1ccc(CCCC(=O)Nc2ccc(N)cn2)cc1,test_scaffolds
Cc1nc(NC(=O)C23CC4CC(CC(C4)C2)C3)ccc1N,test_scaffolds
Cc1ccc(CCCC(=O)Nc2ccc(N)c(C)n2)cc1,test_scaffolds
Nc1ccc(NCCCNC(=O)c2ccncc2)nc1,test_scaffolds
Nc1ccc(NCCCNC(=O)CC2CCCCC2)nc1,test_scaffolds
Nc1cccnc1NCCCNC(=O)c1ccncc1,test_scaffolds
Nc1cccnc1NCCCNC(=O)CC1CCCCC1,test_scaffolds
Nc1cccnc1NCCNC(=O)C1CCCCC1,test_scaffolds
Nc1cccnc1NCCNC(=O)c1cccs1,test_scaffolds
Nc1ccc(NCCNC(=O)C2CCCCC2)nc1,test_scaffolds
Nc1ccc(NCCNC(=O)c2cccs2)nc1,test_scaffolds
N#CCc1nc2cc(F)ccc2n1CC(=O)c1ccccc1,test_scaffolds
OCc1nc2cc(F)ccc2n1CCCc1ccccc1,test_scaffolds
O=C(Cn1c(CO)nc2cc(F)ccc21)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)Cn2c(CO)nc3cc(F)ccc32)cc1,test_scaffolds
Cc1ccc2c(c1)nc(CO)n2CC(=O)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)Cn2c(CO)nc3cc(C)ccc32)cc1,test_scaffolds
O=C(c1cc(-c2ccncc2)n[nH]1)N1CCC2(CCCO2)CC1,test_scaffolds
Cc1cnc(Cn2ccnc2-c2cnc(N(C)C)s2)cn1,test_scaffolds
COc1cc(Cc2nn3c(C4CC4)nnc3s2)cc(OC)c1,test_scaffolds
Cn1c(=O)[nH]cc(CC(=O)NCc2ccc3sccc3c2)c1=O,test_scaffolds
CCCc1nnc(C(=O)N(C)Cc2ccc(-n3cccn3)cc2)o1,test_scaffolds
Cc1c(Cn2ccnc2-c2ccc(-c3ccco3)cc2)cnn1C,test_scaffolds
CC1CN(c2ccccc2)CCN1C(=O)CCn1cccc1,test_scaffolds
O=C(c1c(O)ccc2ccccc12)N1CCOC(C(F)(F)F)C1,test_scaffolds
Cc1cccc2c(=O)c(C(=O)N3CCOC(C(F)(F)F)C3)c[nH]c12,test_scaffolds
COCC1(NC(=O)C(N)c2ccccc2)CCCC1,test_scaffolds
CCN(C)c1cc(N2CCOC(C(F)(F)F)C2)ncn1,test_scaffolds
N#Cc1c(N)nc2c(c1-c1ccc(CO)o1)Cc1cc(O)ccc1-2,test_scaffolds
N#Cc1c(N)nc2c(c1-c1c(F)ccc(F)c1Cl)C1CCC(C2)N1,test_scaffolds
Cc1cnc(CNS(=O)(=O)NCc2ccccc2)cn1,test_scaffolds
COC(=O)c1cccc(-c2c(C#N)c(N)nc3c2C2CCC(C3)N2)c1,test_scaffolds
CCn1c(CC2CCN(c3nccc(NC(C)C)n3)CC2)n[nH]c1=O,test_scaffolds
Cc1cc(C2CCC2)nc(N(C)CC(O)CO)n1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCC3(CCCO3)CC2)c2ccccc12,test_scaffolds
CC(C)c1csc(-c2nn3c(C4CCCO4)nnc3s2)n1,test_scaffolds
CCc1cc(N2CCC(=O)N(Cc3ccccc3)C(CC)C2)ncn1,test_scaffolds
OCc1csc(N2CC3C4CCC(O4)C3C2)n1,test_scaffolds
CCCn1cnnc1Cn1ccnc1-c1cccnc1,test_scaffolds
CCc1cc(-c2nccn2Cc2cn3cc(C)ccc3n2)on1,test_scaffolds
CCc1cc(-c2nccn2CCc2ccc(S(N)(=O)=O)cc2)on1,test_scaffolds
NC(=O)c1cc2c(nc1N1CCC(N3CCCC3=O)CC1)CCC2,test_scaffolds
Cc1cc(C)n2nc(C(=O)N(C)CC(=O)c3ccc(O)cc3)nc2n1,test_scaffolds
COC(=O)CCC1CCCCN1C(=O)c1cc2ccccc2[nH]c1=O,test_scaffolds
Cc1cc(C)c(C#N)c(-c2ccc3c(c2)OCO3)n1,test_scaffolds
Cc1nc(CCNC(=O)c2cc(-c3cnn(C)c3C)[nH]n2)sc1C,test_scaffolds
CN(Cc1c[nH]nc1-c1ccccc1)C(=O)c1n[nH]c(N)n1,test_scaffolds
CS(=O)(=O)c1ccc(CC(=O)N2CCC3(CCCO3)CC2)cc1,test_scaffolds
Cc1c(F)cccc1-c1c(C#N)c(N)nc2c1C1CCC(C2)N1,test_scaffolds
Cc1nc2ncccn2c1C(=O)N1CCC2(CCCO2)CC1,test_scaffolds
CCCc1nnc2sc(C(C)n3cnc4ccccc4c3=O)nn12,test_scaffolds
CC(C)c1noc(C(C)Nc2nccc(CCC(F)(F)F)n2)n1,test_scaffolds
CCCC1COCCN1S(=O)(=O)NCc1ccccc1,test_scaffolds
O=C(CCN1C(=O)COc2ccccc21)N1CCC2(CCCO2)CC1,test_scaffolds
CCn1cnnc1CCNc1nccc(C2CCCC2)n1,test_scaffolds
Cc1cc(C2CCC2)nc(NCC2COCCO2)n1,test_scaffolds
CCCn1ccnc1-c1nccn1Cc1ccccc1-n1cncn1,test_scaffolds
CC(C)Cc1cc(-c2nccn2-c2ccc3nccnc3c2)n[nH]1,test_scaffolds
CC1=CCC2CN(C(=O)Cn3cc(C(F)(F)F)ccc3=O)CC2C1,test_scaffolds
CNC(=O)C(C)CNc1nccc(C2CCCC2)n1,test_scaffolds
Cc1ccc(-c2ccnc(N3CCOC(C(F)(F)F)C3)n2)c(C)n1,test_scaffolds
Cc1ccc(NC(=O)C(C)NC(=O)Cn2ccccc2=O)c(F)c1,test_scaffolds
O=C(NCCNc1cccnc1)c1ccc(Cl)cn1,test_scaffolds
CCCc1nnc(C(=O)N(C)Cc2cnc3ccccc3c2)o1,test_scaffolds
CN(C)c1nc(-c2ccccn2)nc2c1CCN(C(=O)c1cc[nH]n1)C2,test_scaffolds
CCC1(CC)CN(C(=O)c2nnc(COC)o2)CCO1,test_scaffolds
CC(=O)N1CCc2c(nc(C)nc2NCCCn2nc(C)nc2C)C1,test_scaffolds
C=CCc1cc(-c2c(C#N)c(N)nc3c2C2CCC(C3)N2C)ccc1O,test_scaffolds
Cc1nc2sc(C(=O)N3CCC4(CCCO4)CC3)c(C)c2c(=O)[nH]1,test_scaffolds
Cc1cc(C2CCC2)nc(NCCn2nc(C)nc2C)n1,test_scaffolds
CCC(c1cccnc1)N(C)C(=O)c1ccnc(C(C)C)n1,test_scaffolds
O=C1CNCC(C(=O)NCCCc2nnc3ccccn23)N1,test_scaffolds
COc1ccc2cc(C3CN(Cc4cccnc4)CCO3)ccc2c1,test_scaffolds
COCc1c(C(=O)N(C)Cc2ccc(C)o2)noc1C,test_scaffolds
OC1CN(c2cc(C(F)(F)F)ccn2)CCC1N1CCOCC1,test_scaffolds
CCc1n[nH]cc1C(=O)N1CC2CC=C(C)CC2C1,test_scaffolds
Cc1nc(CCNC(=O)c2cnn3ccn(C)c23)nc2c1CCCC2,test_scaffolds
CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCOCC1,test_scaffolds
CC(C)Nc1ccc(NC(=O)C2CNCC(=O)N2)cn1,test_scaffolds
Cc1ccccc1NC(=O)CNC(=O)c1n[nH]c(N)c1-c1ccccc1,test_scaffolds
N#Cc1c(N)nc2c(c1-c1cccn1-c1ncccn1)COCC2,test_scaffolds
Clc1ccc(C2CN(c3cc(C4CC4)ncn3)CCO2)cc1,test_scaffolds
CCn1c(-c2nccn2C(C)Cn2nc(C)cc2C)nc2ccccc21,test_scaffolds
CN(CCC(C)(C)O)C(=O)c1cc2c(C(F)(F)F)nn(C)c2s1,test_scaffolds
COc1ccc(-c2cc(C(C)(C)C)nc(N)c2C#N)cc1O,test_scaffolds
O=C(N1CCc2c(nc[nH]c2=O)C1)C1(c2ccccc2)CCCC1,test_scaffolds
FC(F)(F)CCc1ccnc(NCc2cc(-c3ccco3)on2)n1,test_scaffolds
CC(C)c1cc(N2CCOC(C(F)(F)F)C2)ncn1,test_scaffolds
COc1coc(CN2CCC(=O)N(CC3CC3)C(C(C)C)C2)cc1=O,test_scaffolds
CC(c1cnn(-c2ccccc2)c1)n1ccnc1-c1ccco1,test_scaffolds
CCc1c(C)nn(CC(=O)N2CCOC(C(F)(F)F)C2)c1C,test_scaffolds
CCCc1nnc(C(=O)N(C)Cc2c(C)nn(C)c2C)o1,test_scaffolds
COc1ccc(CCCNC(=O)c2ccc(-c3ccc[nH]3)nc2)cc1,test_scaffolds
Cc1ccoc1C(=O)N1CCC(=O)N(CC2CC2)C(C(C)C)C1,test_scaffolds
CCCCN1CCN(C(=O)c2snnc2CC)CC1=O,test_scaffolds
COc1ccc(-c2ccccc2-n2ccnc2-c2c[nH]cn2)cc1,test_scaffolds
c1cc(-c2nccn2Cc2ccc3sccc3c2)ccn1,test_scaffolds
COCc1nnc(C(=O)N(C)CCc2ccccn2)o1,test_scaffolds
CCCc1nnc2sc(-c3cc(C)nc4c3cnn4C(C)C)nn12,test_scaffolds
CCn1ncnc1-c1nccn1Cc1cc2ccccc2s1,test_scaffolds
COc1ccc(F)cc1-c1c(C#N)c(N)nc2c1C1CCC(C2)N1,test_scaffolds
O=c1[nH]nc(C2CCCN(Cc3ccncc3)C2)n1-c1ccccc1,test_scaffolds
CCOC(=O)c1nccn1CCC1CC2C=CC1C2,test_scaffolds
CCn1nccc1C(=O)N(C)Cc1ccc(OC)c2ncccc12,test_scaffolds
O=C(CCn1cnnc1)N1CCCC(CCc2ccc(F)cc2)C1,test_scaffolds
COc1nc2c(cc1CNC(=O)C1CC1)C(=O)N(C1CCCC1)C2,test_scaffolds
CCn1c(-c2nccn2CC2CCCCO2)nc2ccccc21,test_scaffolds
CN(Cc1noc(-c2ccccc2)n1)C(=O)C1CNCC(=O)N1,test_scaffolds
CC(=O)Nc1ccc(-c2c(C)c(C(C)C)nc(N)c2C#N)cc1,test_scaffolds
CC(=O)Nc1ccc2nc(-c3nccn3CCn3cccn3)ccc2c1,test_scaffolds
CN1CC(=O)N2CC(NC(=O)c3cnn4ccccc34)CC2C1=O,test_scaffolds
Cc1cc(CNc2ncnc3c2CCN(C(=O)c2cccnc2)C3)n[nH]1,test_scaffolds
Fc1cccc(Cl)c1-c1nccn1Cc1nnc2n1CCC2,test_scaffolds
CCN1CCc2nc(N)c(C#N)c(-c3ccc(SC)cc3)c2C1,test_scaffolds
O=C(c1cn2ccsc2n1)N1CCC(O)(CO)CC1,test_scaffolds
CC(C)NC(=O)CNc1nccc(C2CCCC2)n1,test_scaffolds
Cc1ccc2c(c1)OC(C)(C)CC2NC(=O)c1cnn2cc[nH]c12,test_scaffolds
O=C(CC1CCc2ccccc21)N1CCC2(CCCO2)CC1,test_scaffolds
N#Cc1cccc(-c2nccn2Cc2cnn(-c3ccc(F)cc3)c2)c1,test_scaffolds
Cc1ccc(F)c(-c2nccn2CCN2CCOC2=O)c1Cl,test_scaffolds
Cc1ccsc1-c1nccn1Cc1cn2c(n1)SCC2,test_scaffolds
CC(C(=O)NCc1ccccc1-n1ccnc1)n1cc(Cl)cn1,test_scaffolds
Cc1ccc(-c2ccnc(NCCNC(=O)c3ccncc3)n2)c(C)n1,test_scaffolds
CCCC(Nc1nccc(C2CCCC2)n1)C(=O)NC,test_scaffolds
COc1ccccc1-c1nccn1-c1ccc(-c2ccn[nH]2)cc1,test_scaffolds
CN(CCOc1ccccc1)C(=O)c1c[nH]c2c(F)cccc2c1=O,test_scaffolds
CC(C)C1CN(C(=O)CN2CCOC2=O)CCC(=O)N1CC1CC1,test_scaffolds
COc1cccc(CC2CN(C(=O)c3ccccc3C#N)CCO2)c1,test_scaffolds
O=C1CNCC(C(=O)NCCc2ccccc2C(F)(F)F)N1,test_scaffolds
CCC1CN(C(=O)c2ccc[nH]2)CCC(=O)N1Cc1ccccc1,test_scaffolds
NC(=O)c1cn(CC(=O)N2CC3C4CCC(O4)C3C2)c2ccccc12,test_scaffolds
Cc1n[nH]c(-c2ccc(-n3ccnc3C(C)c3ccccc3)cc2)n1,test_scaffolds
FC(F)(F)C1CN(Cc2ccc3cccc(Cl)c3n2)CCO1,test_scaffolds
CCC1CN(c2nc(C)ncc2C)CCC(=O)N1Cc1ccccc1,test_scaffolds
CC(=O)N1CCc2c(nc(-c3ccncc3)nc2N2CCC(O)C2)C1,test_scaffolds
CCc1ccc(-c2nccn2Cc2ccc3c(c2)n(C)c(=O)n3C)nc1,test_scaffolds
Cc1cccc(OC2CN(C(=O)c3n[nH]c(N)n3)C2)c1,test_scaffolds
NC(=O)c1cccnc1N1CCC(N2CCOCC2)C(O)C1,test_scaffolds
CC(C)Oc1cc(N2CCOC(C(F)(F)F)C2)nc(N)n1,test_scaffolds
CSc1ccccc1-c1c(C#N)c(N)nc2c1C1CCC(C2)N1,test_scaffolds
Cc1ccc(-c2ccnc(N3CCC4(CCO4)CC3)n2)c(C)n1,test_scaffolds
CCCN1CCc2nc(N)c(C#N)c(-c3ccc(N(C)C)cc3)c2C1,test_scaffolds
c1ccc(Cc2nnc3sc(C4CCOC4)nn23)cc1,test_scaffolds
COc1ccc(-c2cc(-c3cc(C(C)(C)C)[nH]n3)c(C#N)c(N)n2)cn1,test_scaffolds
Cc1ccc(CNC(=O)CCN2CCOC(C(F)(F)F)C2)cc1,test_scaffolds
Cc1cccc(C(=O)N2CC3C4CCC(O4)C3C2)n1,test_scaffolds
CC1CC(=O)c2cc(C(=O)NCc3ccccc3Cl)c(=O)[nH]c2C1,test_scaffolds
CS(=O)(=O)NCC1(c2ccccc2F)CCCC1,test_scaffolds
CC(Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N1CCCCC1,test_scaffolds
O=C(Cc1ccc(Cl)cc1F)NCc1ccccc1,test_scaffolds
CCc1nc(CN2CC(c3cccnc3)C2)cs1,test_scaffolds
CN(Cc1cc(-c2ccccc2)no1)C(=O)c1ccc(CO)o1,test_scaffolds
O=C(c1cc(O)n[nH]1)N1CCOC(C(F)(F)F)C1,test_scaffolds
Cc1cc(-c2cc(-c3ccccc3OCCO)c(C#N)c(N)n2)c(C)o1,test_scaffolds
CCCc1nc(C(=O)N2CCOC3CCCCC32)cs1,test_scaffolds
N#Cc1c(N)nc2c(c1-c1cc(F)ccc1-n1cccn1)COCC2,test_scaffolds
CC(C)C(Nc1nccc(C2CCCC2)n1)C(N)=O,test_scaffolds
O=C(c1nc2ccccn2c1CN1CCCOCC1)N1CCOCC1,test_scaffolds
CCCc1cc(C(=O)N(C)Cc2ccncc2C)ccn1,test_scaffolds
COc1ccnc(CN2CCOC(c3ccc(Cl)cc3)C2)c1OC,test_scaffolds
Cc1ccc(-c2nccn2Cc2ccccc2-n2cncn2)o1,test_scaffolds
O=C(NCc1cccc(-n2cccn2)c1)c1ccn2nnnc2c1,test_scaffolds
Cc1cc(C2CCC2)nc(N2CCC(=O)NCC2C)n1,test_scaffolds
CCn1ccnc1Cn1ccnc1-c1ccc(N(C)C)nc1,test_scaffolds
CCC(Nc1nccc(C2CCCC2)n1)C(=O)NC,test_scaffolds
CCCc1oncc1C(=O)N1CC2CC=CCC2C1,test_scaffolds
CCc1ccc(CN(C)C(=O)c2nc3c(C)cccn3c2F)nc1,test_scaffolds
CNC(=O)c1noc(CNc2nccc(CCC(F)(F)F)n2)n1,test_scaffolds
COc1ccc(-c2nccn2Cc2ccccn2)cc1Cn1cncn1,test_scaffolds
CCCc1nnc2sc(-c3c(C)nc4ncccn34)nn12,test_scaffolds
CC(Cc1cnccn1)Nc1nccc(CCC(F)(F)F)n1,test_scaffolds
CCCCC1C=CCN1C(=O)c1cccnc1N1CCOCC1,test_scaffolds
CCC1CN(c2ncnc(C)c2C)CCC(=O)N1Cc1ccccc1,test_scaffolds
Clc1ccc(C2CN(Cc3nnc(C4CC4)o3)CCO2)cc1,test_scaffolds
CCn1ccnc1-c1nccn1Cc1cc2ccccc2[nH]1,test_scaffolds
CCC1CN(C(=O)c2cc(C)c[nH]2)CCC(=O)N1Cc1ccccc1,test_scaffolds
CC(C)N(CCCc1ccccc1)C(=O)c1cccc(N)c1,test_scaffolds
Cc1ccc(-c2ccnc(NCc3cc(=O)[nH]cn3)n2)c(C)n1,test_scaffolds
CC(C)Cc1cc(CNC(=O)c2ccc(Cl)cn2)on1,test_scaffolds
CC(C)C1CN(Cc2ccccn2)CCC(=O)N1CC1CC1,test_scaffolds
Cc1ccnc(-n2cccc2-c2cc(-c3ccc[nH]3)nc(N)c2C#N)c1,test_scaffolds
O=C(c1cnc2c(O)cccn2c1=O)N1CC2CC(O)C(O)CC2C1,test_scaffolds
Nc1nc2c(c(=O)[nH]1)CCN(C(=O)CCC(=O)N1CCCCCC1)C2,test_scaffolds
O=C(c1cn2cccnc2n1)N1CC2C3CCC(CC3)C2C1,test_scaffolds
CCc1nnc(CNc2nccc(CCC(F)(F)F)n2)s1,test_scaffolds
O=C(NCc1cn2ccccc2n1)c1cnnn1-c1ccccc1,test_scaffolds
CCOCCn1nc(C)cc1C(=O)N1CCOC(C(F)(F)F)C1,test_scaffolds
O=C(c1c[nH]c2c(F)cccc2c1=O)N1CCOC(C(F)(F)F)C1,test_scaffolds
CC(C)(C)c1cc(-c2ccccc2OCCO)c(C#N)c(N)n1,test_scaffolds
CC(C)(C(=O)N1CCCC(OCc2cccnc2)C1)n1cccc1,test_scaffolds
CCCN1CCc2nc(N)c(C#N)c(-c3ccc(OC)c(O)c3)c2C1,test_scaffolds
CCC(C(=O)N1CC2C3CCC(C3)C2C1)n1cccn1,test_scaffolds
CCc1c(C(C)C)nc(N)c(C#N)c1-c1ccc(C(N)=O)cc1,test_scaffolds
CCn1cc(Cn2ccnc2-c2ncnn2CC)cn1,test_scaffolds
CCn1ncnc1-c1nccn1CCn1ccnc1,test_scaffolds
CN(CC(C)(C)CO)c1nccc(C2CCCC2)n1,test_scaffolds
CN(Cc1cccc(O)c1)c1nccc(CCC(F)(F)F)n1,test_scaffolds
CN(C(=O)c1c[nH]c2c(F)cccc2c1=O)C1Cc2ccccc2C1,test_scaffolds
Cc1nc(N)ncc1C(=O)NCCCn1ccc2ccccc21,test_scaffolds
CCC1CN(C(=O)c2cnccn2)CCC(=O)N1Cc1ccccc1,test_scaffolds
COc1ncc(-c2c(C)c(-c3ccc(C)o3)nc(N)c2C#N)cn1,test_scaffolds
Cc1ncc(CC(=O)N2CCN(C)C(c3ccccc3)C2)c(=O)[nH]1,test_scaffolds
c1cc(-c2nccn2CC(c2ccncc2)N2CCOCC2)ccn1,test_scaffolds
CCCN1CC(NC(=O)c2ccnc(C(C)C)n2)CC1=O,test_scaffolds
O=C(CCC1CC1)N1CCc2c(nc(-c3ccncc3)[nH]c2=O)C1,test_scaffolds
CC(Cn1ccc2ccccc21)n1ccnc1-c1nccn1C,test_scaffolds
COc1ccccc1-c1ccc(N(C)CC(C)N2CCOCC2)nn1,test_scaffolds
Cc1cc(C)n(CC(=O)N2CC3CC=CCC3C2)c(=O)n1,test_scaffolds
Cc1ccc2[nH]cc(C(=O)N3CCOC(C(F)(F)F)C3)c(=O)c2c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCc2csc(C)n2)cc1C,test_scaffolds
CC=CCc1nnc(C(=O)N2CCc3[nH]nc(C4CCC4)c3C2)o1,test_scaffolds
N#Cc1ccc(C(=O)N2CC3CC=CCC3C2)cn1,test_scaffolds
Cc1cc(C2CCC2)nc(NCCN2CCCOC2=O)n1,test_scaffolds
CCOC(=O)c1coc(N2CCC(N3CCOCC3)C(O)C2)n1,test_scaffolds
Cc1cc(O)ccc1-c1cc(-c2cc(C#N)n(C)c2)c(C#N)c(N)n1,test_scaffolds
COc1nc(C)cc(C)c1CNS(=O)(=O)NCc1ccccc1,test_scaffolds
Nc1nc(N2CCOCC2)cc(N2CCOC(C(F)(F)F)C2)n1,test_scaffolds
CCCc1cc(CN(C)C(=O)C2COC(=O)N2)n[nH]1,test_scaffolds
CN(CCn1ccc2ccccc21)C(=O)c1ccc(Cl)cn1,test_scaffolds
O=C(CCn1cccn1)N1CCCC(CCc2ccc(F)cc2)C1,test_scaffolds
Cc1cc(C)c(C#N)c(N2CCC(N3CCOCC3)C(O)C2)n1,test_scaffolds
c1ccc(C2CN(c3ncnc4[nH]cnc34)C2)nc1,test_scaffolds
O=C(CCn1c(=O)[nH]c2ccccc21)N1CC2C3CCC(C3)C2C1,test_scaffolds
Cc1cc(C2CCC2)nc(N(C)CC2COCCO2)n1,test_scaffolds
CC(CCn1cccn1)n1ccnc1-c1ccc(Cl)cc1,test_scaffolds
Cc1cc2c(cc1-c1cc(-c3ccc[nH]3)nc(N)c1C#N)OCCO2,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)NCC2=CCCCC2)c1,test_scaffolds
CC=CCc1nnc(C(=O)N2CCOC(C)(C)C2)o1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1S(=O)(=O)NCc1ccccc1,test_scaffolds
N#Cc1c(-c2ccc(-n3ccnc3)cc2)cc(-c2ccc[nH]2)nc1N,test_scaffolds
Cc1ncc(-c2nccn2C(C)c2cnn(-c3ccccc3)c2)n1C,test_scaffolds
O=C(c1c[nH]c2ccc(F)cc2c1=O)N1CCOC(C(F)(F)F)C1,test_scaffolds
CNC(=O)CC(C)N(C)C(=O)c1sc(C)nc1-c1ccccc1,test_scaffolds
CCCN(Cc1ccncc1)C(=O)c1[nH]cnc1C,test_scaffolds
CC1(C(=O)N2CCc3c(nc(-c4cccnc4)[nH]c3=O)C2)CCCO1,test_scaffolds
OC1CN(c2nc(-c3ccccc3)cs2)CCC1N1CCOCC1,test_scaffolds
COc1cc(N2CCOC(C(F)(F)F)C2)ncn1,test_scaffolds
CNS(=O)(=O)CCNc1nccc(C2CCCC2)n1,test_scaffolds
Cc1ccc2oc(=O)n(CC(=O)NCc3n[nH]c4c3CCC4)c2c1,test_scaffolds
OCCNc1cc(N2CCOC(C(F)(F)F)C2)ncn1,test_scaffolds
Nc1nc2c(c(=O)[nH]1)CCN(C(=O)Cc1c[nH]c3ccccc13)C2,test_scaffolds
O=C(c1ccc(CO)o1)N1CCC(N2CCCC2=O)CC1,test_scaffolds
CN(Cc1cccc2ccccc12)C(=O)C1CNCC(=O)N1,test_scaffolds
Cc1nc(N)nc(C)c1CC(=O)NCc1ccc2nonc2c1,test_scaffolds
CCc1cc(N2CCC3(CCOCC3)CC2)nc(N2CCOCC2)n1,test_scaffolds
O=C(c1ccc2cccnc2n1)N1CCC2(CCCO2)CC1,test_scaffolds
CCn1ccc(C(=O)N(C)C2Cc3ccccc3C2)cc1=O,test_scaffolds
NC(=O)c1ccnc(N2CCC(N3CCOCC3)C(O)C2)c1,test_scaffolds
Cc1cc(C)cc(-n2cc(C(=O)NCc3ccco3)nn2)c1,test_scaffolds
CCc1n[nH]c(C(=O)N2CCOC(CCCC(C)C)C2)c1C,test_scaffolds
Cc1ccsc1-c1nc(CN2CCc3n[nH]cc3C2)c(C)o1,test_scaffolds
CCCc1nnc(C(=O)N(C)Cc2cnccn2)o1,test_scaffolds
COc1ccc(OC)c(-c2c(C#N)c(N)nc3c2C2CCC(C3)N2)c1,test_scaffolds
CN(CCC(C)(C)O)c1nccc(C2CCCC2)n1,test_scaffolds
NC(=O)COc1ccc(Cl)cc1-c1nccn1CC1CCCCO1,test_scaffolds
CCc1nnsc1C(=O)N1CC2CC=CCC2C1,test_scaffolds
Cc1nc(-c2nccn2CCc2nc(-c3cccnc3)n[nH]2)co1,test_scaffolds
COc1ccccc1CNC(=O)CCN1CCOC(C(F)(F)F)C1,test_scaffolds
COc1ccc(-c2noc(Cn3cccn3)n2)c(OC)c1OC,test_scaffolds
CC(C)CNc1c(Cl)c(=O)n2n(c1=O)CC=CC2,test_scaffolds
CCC(C)Nc1c(Cl)c(=O)n2n(c1=O)CC=CC2,test_scaffolds
Clc1ccccc1-c1noc(Cn2cncn2)n1,test_scaffolds
Cc1nnsc1S(=O)(=O)Oc1ccccc1,test_scaffolds
Fc1ccc(C(Nn2cncn2)C2CCCCC2)cc1,test_scaffolds
CCCCCCS(=O)c1cccc2cccnc12,test_scaffolds
CC(C)NS(=O)(=O)Oc1cccc2cccnc12,test_scaffolds
CCCCn1cccc1C(=O)NCc1ccccc1,test_scaffolds
O=S(c1ccc(F)cc1)c1cccc2cccnc12,test_scaffolds
O=S(c1ccccc1)c1cccc2cccnc12,test_scaffolds
O=S(c1cccc(F)c1)c1cccc2cccnc12,test_scaffolds
CN(C)c1cc(S(N)(=O)=O)c2ccccc2n1,test_scaffolds
Cc1cc(S(=O)OC(C)C)c2nc(C)ccc2c1,test_scaffolds
O=C1COC(=O)C1c1ccccc1Oc1ccccc1,test_scaffolds
O=C1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1,test_scaffolds
OC1CN(c2ncnc3[nH]cnc23)CCC1N1CCOCC1,test_scaffolds
CC(C)C1CN(Cc2c[nH]c(=O)[nH]c2=O)CCC(=O)N1CC1CC1,test_scaffolds
CNC(=O)CCN(C)c1nc(C)cc(C2CCC2)n1,test_scaffolds
CN(Cc1n[nH]c2c1CCCCC2)C(=O)c1n[nH]c(N)n1,test_scaffolds
FC(F)(F)C1CN(c2cc(N3CCOCC3)ncn2)CCO1,test_scaffolds
CC(NC(=O)c1cc(O)n[nH]1)c1ccc2c(c1)CCCC2,test_scaffolds
CC(C)c1cc(N2CCOC(C(F)(F)F)C2)nc(C(F)(F)F)n1,test_scaffolds
O=C(c1cccc2c1NCCC2)N1CCOC(C(F)(F)F)C1,test_scaffolds
Cc1ccc(CN(C(=O)c2cc(O)n[nH]2)C2CC2)s1,test_scaffolds
O=C(c1ccc(Cn2cccn2)o1)N1CC2CC=CCC2C1,test_scaffolds
O=S(=O)(NCc1ccccc1)NCc1cccnc1,test_scaffolds
Cc1cc(F)ccc1Cc1nn2c(C3CC3)nnc2s1,test_scaffolds
Cn1nc(-c2nccn2Cc2cccnc2)c2c(Cl)cccc21,test_scaffolds
C=CCN1C(=O)Oc2ccc(Cl)cc2C1NC(=O)OCC,test_scaffolds
CC(C)N1CC(CCO)C(c2ccccc2)(c2ccccc2)C1=O,test_scaffolds
O=c1oc2ccc(Br)cc2cc1-c1cccnc1,test_scaffolds
COc1ccc(C(O)C2CCCCC2N2CCOCC2)cc1,test_scaffolds
Cc1nnc2n1-c1ccc(C(F)(F)F)cc1C(c1ccccc1)=NC2,test_scaffolds
CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)C(C)(C)n1cccc1)C2,test_scaffolds
CCCC(Nc1nc(C)cc(C2CCC2)n1)C(=O)NC,test_scaffolds
CN(C)C(=O)c1nc2ccc(Cl)cn2c1CN1CCOCC1,test_scaffolds
COc1ccc(CNC(=O)CCN2CCOC(C(F)(F)F)C2)cc1,test_scaffolds
OC(Cc1cnccn1)(c1ccccc1)c1ccccc1,test_scaffolds
COc1ccc(-c2c(C#N)c(N)nc3c2C2CCC(C3)N2)cc1OC,test_scaffolds
Cc1ccccc1-c1noc(CNC(=O)c2cnc3ccnn3c2C)n1,test_scaffolds
O=C1COc2cc(C(=O)NCc3n[nH]c4c3CCC4)ccc2N1,test_scaffolds
Clc1cc2c(cc1Cc1nn3c(C4CC4)nnc3s1)OCCO2,test_scaffolds
OC1CN(c2nccc3occc23)CCC1N1CCOCC1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N1CCOC(C(F)(F)F)C1,test_scaffolds
Cc1cc(C)n(-c2ncc(S(=O)(=O)c3ccccc3)c(N)n2)n1,test_scaffolds
COc1ccc2c3c([nH]c2c1)C1=CCCC(=O)N1CC3,test_scaffolds
CCOc1ccc(NC(=O)c2cnc(N(CC)CC)nc2N)cc1,test_scaffolds
CCN(CC)c1ncc(C(=O)Nc2ccc(OC)cc2)c(N)n1,test_scaffolds
COc1ccc(NC(=O)c2cnc(N3CCCCCC3)nc2N)cc1,test_scaffolds
O=C(NC1CC1c1ccccn1)OCc1ccccc1,test_scaffolds
O=c1cnn(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1,test_scaffolds
O=c1cnn(Cc2cc(Cl)ccc2F)c(=O)[nH]1,test_scaffolds
O=C(Cn1ncc(=O)[nH]c1=O)c1ccc(Cl)cc1,test_scaffolds
CC(=O)Oc1cccc(OC(C)=O)c1C(=O)c1ccc[nH]1,test_scaffolds
CC(=O)OCC1OC2C(Oc3nc(=O)ccn32)C1O,test_scaffolds
O=S1(=O)N=C(c2ccccc2)C(c2ccccc2)=N1,test_scaffolds
Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2,test_scaffolds
CC1(C)COC(C2C3CC4OC(=O)CC4C32)OC1,test_scaffolds
CN1CCCCC(c2cc(O)ccc2Br)C1=O,test_scaffolds
OCCNc1nc(NCCO)nc(-c2ccccc2)n1,test_scaffolds
CC1=CCC2CN(C(=O)Cc3ccc(-n4nnnc4C)cc3)CC2C1,test_scaffolds
Cn1cnnc1C1CCN(c2nccc(CCC(F)(F)F)n2)CC1,test_scaffolds
O=C1CNCC(C(=O)N2CC=C(c3ccc(F)cc3)CC2)N1,test_scaffolds
Cc1nc(N2CCCCC2)ncc1C(=O)NCc1n[nH]c2c1CCC2,test_scaffolds
CCc1nccc(-c2nccn2Cc2ccc(S(N)(=O)=O)cc2)n1,test_scaffolds
CCn1c(C)cc(C(=O)NCc2ccccc2-n2ccnc2)c1C,test_scaffolds
O=C(c1cncc(N2CCOC(C(F)(F)F)C2)n1)N1CCOCC1,test_scaffolds
c1ccn2cc(CCc3nn4c(C5CCCC5)nnc4s3)nc2c1,test_scaffolds
Cc1cc(CC(C)Nc2nccc(-c3ccc(C)nc3C)n2)[nH]n1,test_scaffolds
CC(Cn1ccnc1-c1ccnc2ccccc12)Oc1cccnc1,test_scaffolds
Cc1[nH]nc(CCC(=O)N2CCc3c(nc(N(C)C)[nH]c3=O)C2)c1C,test_scaffolds
CCC1CN(c2cc(OC)ncn2)CCC(=O)N1Cc1ccccc1,test_scaffolds
CCOC(=O)c1nccn1CC1OCCc2ccccc21,test_scaffolds
N#Cc1c(-c2ccc(-c3cc[nH]n3)s2)cc(-c2cc[nH]c2)nc1N,test_scaffolds
CC(=O)C1C2C3COC(O3)C(=O)C2C2C=CC3C=CC=CC3N21,test_scaffolds
CC(Cn1cccn1)Nc1nccc(CCC(F)(F)F)n1,test_scaffolds
Cc1cc(C2CCC2)nc(NCCN(C)S(C)(=O)=O)n1,test_scaffolds
CC(=O)Nc1ccc(-c2nccn2CCc2nc3ccccc3[nH]2)cc1,test_scaffolds
O=C(c1ccc(-c2ccc[nH]2)nc1)N1CCCCC1CCn1cccn1,test_scaffolds
CCOC(=O)c1ccc(Cn2ccnc2-c2ccccc2OC)o1,test_scaffolds
Cc1c(C(=O)N(C)C(C)c2cccnc2)nnn1Cc1ccccc1,test_scaffolds
CCN(CC1CCOCC1)C(=O)Cn1ccccc1=O,test_scaffolds
CCN1Cc2nc(OC)c(CNC(=O)Cn3nnnc3C)cc2C1=O,test_scaffolds
CCCCN(C)C(=O)c1nc2ccccn2c1CN1CCCOCC1,test_scaffolds
O=C(CCn1cc(Cl)cn1)N1CC2C3CCC(O3)C2C1,test_scaffolds
Cc1ccccc1N1CCN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)C(C)C1,test_scaffolds
Nc1nc2c(c(=O)[nH]1)CCN(C(=O)CCCc1cccs1)C2,test_scaffolds
CCOc1ccc(C(=O)N2CC3CC(O)C(O)CC3C2)o1,test_scaffolds
Cc1ccc(-c2noc(CCNC(=O)c3cc(C4CC4)n[nH]3)n2)cc1,test_scaffolds
O=C(c1[nH]cnc1-c1ccccc1)N1CC(O)C(N2CCOCC2)C1,test_scaffolds
Cc1nc(C#N)c(C#N)nc1CSc1ccccn1,test_scaffolds
O=C(Nc1cc(C(F)(F)F)ccc1F)NC1CC1,test_scaffolds
C=C(CNC(=O)Nc1ccccc1)c1ccccc1,test_scaffolds
CC(C)N(Cc1ccccc1Cl)C(=O)C1CC1,test_scaffolds
CC(C)N(Cc1ccccc1Cl)C(=O)C1(C)CC1,test_scaffolds
CC(C)N(Cc1ccc(Cl)cc1)C(=O)C1CC1,test_scaffolds
CC(C)N(Cc1ccc(Cl)cc1)C(=O)C1(C)CC1,test_scaffolds
CC(C1CC1)N(Cc1ccccc1)C(=O)C1(C)CC1,test_scaffolds
C=CCn1c(-c2cccc(C(F)(F)F)c2)noc1=O,test_scaffolds
O=C(Nc1ccccc1)OC12COCN1COC2,test_scaffolds
CSc1cccc(NC(=O)OCc2ccco2)c1,test_scaffolds
C=CCn1c(-c2ccc(Cl)c(Cl)c2)noc1=O,test_scaffolds
CC1=CC2C(C(=O)N2C(C)C)C(C(=O)N(C)C)C1,test_scaffolds
CNC(=O)OCC1CC(C)=CC2C1C(=O)N2C(C)C,test_scaffolds
C#CCn1c(-c2ccc(Cl)c(Cl)c2)noc1=O,test_scaffolds
CN1CN(C)C(=O)N(c2nnc(C(C)(C)C)s2)C1,test_scaffolds
CSc1nnc(N2C(=O)N(C3CC3)CC2O)s1,test_scaffolds
COC(=O)C(C)Oc1cccn2c(=O)cc(C)nc12,test_scaffolds
CC1(C)OCC2(COC(c3ccccn3)N2)CO1,test_scaffolds
CC1(C)CC(=O)C(Cc2ccccc2Cl)C1O,test_scaffolds
CSc1ccc(-n2ccn(C)c2=O)cc1Cl,test_scaffolds
CCCCNC1=NS(=O)(=O)N=C1c1ccccc1,test_scaffolds
Cc1ccc(COC(=O)Nc2c(C)cccc2C)o1,test_scaffolds
O=C(Nc1c(F)cccc1F)OCc1ccco1,test_scaffolds
Fc1ccc(C2CN(Cc3nnc(C4CC4)o3)CCO2)cc1,test_scaffolds
C=CCn1c(=O)on(C(=O)C2CCCCC2)c1=O,test_scaffolds
Cn1nc(C(F)(F)F)cc1COc1ccncn1,test_scaffolds
CN(C(=O)c1noc(=O)n1C)c1ccc(Cl)cc1,test_scaffolds
O=C1NCCN1S(=O)(=O)c1ccccc1Cl,test_scaffolds
O=C(NCCCc1ccccc1)c1c(O)cccc1O,test_scaffolds
CC12CCC(C)(O1)C(OCc1c(F)cccc1F)C2,test_scaffolds
Cc1cccc(C2(C)OCCO2)c1Br,test_scaffolds
CC12CCC(C)(O1)C(OCc1ccccc1F)C2,test_scaffolds
CC(C)C12CCC(C)(O1)C(OCc1ccnn1C)C2,test_scaffolds
N#CCC(=O)c1ccc(Sc2ccccc2)nc1,test_scaffolds
CN1S(=O)(=O)c2cccc(F)c2S1(=O)=O,test_scaffolds
FC(F)(F)c1ccc(C2OCCO2)c(Cl)c1,test_scaffolds
COCC(=O)Oc1c2c(nc3ccccc13)CCCC2,test_scaffolds
CS(=O)(=O)Oc1ccnc2cc(Cl)ccc12,test_scaffolds
COc1cc(=O)n2cc(C)cc(Br)c2n1,test_scaffolds
O=C(Nc1ccc(Cl)cc1F)C1CCCCC1O,test_scaffolds
CCCc1c(OC)nc2ccc(Cl)cn2c1=O,test_scaffolds
CC=CCc1c(OC)nc2ccc(Cl)cn2c1=O,test_scaffolds
C=CCOc1nc2ccc(Cl)cn2c(=O)c1CC,test_scaffolds
O=c1c2cc(Cl)ccc2nnn1Cc1ccccc1,test_scaffolds
CC(C)(C)Oc1nn(-c2ccccc2)c(=O)s1,test_scaffolds
CCCc1c(OCC)nc2ccc(Cl)cn2c1=O,test_scaffolds
CCCOc1nc2ccc(Cl)cn2c(=O)c1OC,test_scaffolds
CCCc1c(S(C)=O)sc2ncccc2c1=O,test_scaffolds
CCCOc1nc2ccc(C#N)cn2c(=O)c1CCC,test_scaffolds
N#Cc1c(C(F)(F)F)[nH]c(=O)n1-c1ccccc1,test_scaffolds
Cc1cccc(Cl)c1S(=O)(=O)N1CCCC1,test_scaffolds
COc1ccc(C2(C)OCCO2)c(Br)c1,test_scaffolds
NCC(=O)c1ccc(OC(=O)c2ccccc2)cc1,test_scaffolds
CCOC(=O)c1cc(-c2ccncc2)ccc1Cl,test_scaffolds
CCCCN1Cc2cnnn2-c2ccccc2C1=O,test_scaffolds
COCC(=O)N1c2ccccc2N(C)c2ccccc21,test_scaffolds
Fc1ccc(-c2cc3nnn4cnnc4c3s2)cc1,test_scaffolds
N#CC(c1ccccc1)c1cc(=O)oc2ccccc12,test_scaffolds
Cc1ccc(-c2nc(S(C)(=O)=O)sc2C)cc1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)Sc1nc[nH]n1,test_scaffolds
c1ccc2c(Cn3cncn3)c3ccccc3cc2c1,test_scaffolds
Cc1c(S(C)(=O)=O)nc2ccc(Cl)cn2c1=O,test_scaffolds
CCCCOc1ccc(Cc2c[nH]c(=O)[nH]c2=O)cc1,test_scaffolds
N#CCc1nnc(NC(=O)c2cccs2)s1,test_scaffolds
CCN1C(=O)C(C)(n2cncn2)C(=O)c2ccccc21,test_scaffolds
Cc1nc(C)c(-c2c(Br)cnn2C)s1,test_scaffolds
Cc1nc(C)c(-c2c(S(N)(=O)=O)cnn2C)s1,test_scaffolds
CC(=O)Oc1cc(=O)n2cccc(OC(C)=O)c2n1,test_scaffolds
O=c1ccnc2c(Br)cc(Cl)cn12,test_scaffolds
Cc1cc(=O)n2cccc(OS(C)(=O)=O)c2n1,test_scaffolds
COC(=O)CCC12CC=CCC1(C(=O)OC)CCCC2,test_scaffolds
Cn1c2c3c(nc-2cc2ccccc21)CCCC3=O,test_scaffolds
O=C1CCN(Cc2ncc(C(F)(F)F)cc2Cl)CC1,test_scaffolds
CCOC(=O)c1c(N)c2c(C(F)(F)F)cc(C)nc2n1C,test_scaffolds
CC(=O)Oc1ccc2ncc(Br)cc2c1,test_scaffolds
O=C(OCc1ccccc1)N1CCc2n[nH]c(=O)cc2C1,test_scaffolds
Cc1cc(C)c(C)c(Oc2c(C#N)c(C)nn2C)c1,test_scaffolds
NC(=O)Cc1cc(Br)c(-c2ccc(N)cc2)s1,test_scaffolds
COc1ccc(CCN(C)c2cccnc2)cc1OC,test_scaffolds
Cn1ncc(NCc2nc(-c3ccccc3)cs2)c(Cl)c1=O,test_scaffolds
N#Cc1ccc(N2CCN(C3CCOC3=O)CC2)c(F)c1,test_scaffolds
N#Cc1cccnc1NCCNS(=O)(=O)Cc1ccccc1F,test_scaffolds
O=C(NCCCN1CCOCC1)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1ccc(Cl)c(OCC(=O)N2CCC(CC(N)=O)CC2)c1,test_scaffolds
CC(C)=CC1C(C(=O)N2CCC(CC(N)=O)CC2)C1(C)C,test_scaffolds
NC(=O)C(NC(=O)c1cc(Br)c[nH]1)c1ccccc1,test_scaffolds
NC(=O)NC(CC(=O)NCC1(c2ccccc2)CC1)c1cccs1,test_scaffolds
COc1cccc(C2CCCN2C(=O)C2Cc3ccccc3O2)c1,test_scaffolds
NC(=O)C(c1ccc(F)cc1)N1CCN(CCO)CC1,test_scaffolds
COc1ccc(NC(=O)N2CCN(C(C)C(=O)NC3CC3)CC2)cn1,test_scaffolds
CN(C)C(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
O=C(CCNC(=O)N(Cc1ccccc1F)C1CC1)N1CCCC1,test_scaffolds
O=C(NC1CCC2(CC1)OCCO2)N(Cc1ccccc1F)C1CC1,test_scaffolds
O=C(CCNC(=O)N(Cc1ccccc1F)C1CC1)N1CCCCC1,test_scaffolds
COC(=O)C(C)Sc1nc2cc(Cl)ccc2o1,test_scaffolds
N#CCCCSc1nc2cc(Cl)ccc2o1,test_scaffolds
Cc1ccc(-c2noc(CN3CCOC(C)C3)n2)cc1F,test_scaffolds
COC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cc(C)on2)c1,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)OCC(C)C)CC1,test_scaffolds
CCN1CCc2nc3ccccc3c(C(=O)Nc3cccc(C)n3)c2C1,test_scaffolds
CC(C)C(CNc1nccs1)N1CCOCC1,test_scaffolds
Cc1noc(-c2ccc(N(C)Cc3ccc4c(c3)OCO4)nc2)n1,test_scaffolds
Cc1nc2n(n1)CC(Nc1nc3c(cnn3C(C)(C)C)c(=O)[nH]1)CC2,test_scaffolds
OCc1nc2ccccc2n1Cc1ccc(-n2cccn2)cc1,test_scaffolds
c1ncn(Cc2nnc(SCC3CCCC3)o2)n1,test_scaffolds
Cc1ccc(C)c(CC(=O)NCc2cc(F)cc3c2OCOC3)c1,test_scaffolds
CCC(C)n1nccc1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
CS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCCCCC1,test_scaffolds
O=C(c1cc(-c2cccnc2)on1)N(CC1CCOC1)c1ccccc1,test_scaffolds
CCCCN(CC(N)=O)C(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1cc(C(F)(F)F)ccc1F,test_scaffolds
COCCOc1ncccc1NC(=O)NC(C)C1CCCO1,test_scaffolds
COCCOc1ncccc1NC(=O)NC(C)c1nc(C)cs1,test_scaffolds
Cc1ccc(CN(C)C(=O)NCCNC(=O)C2CCCCC2)s1,test_scaffolds
Cc1noc(C)c1C(=O)NCc1ccc(-c2nc3ccccc3[nH]2)cc1,test_scaffolds
Cc1nc(CSc2nc(-c3cccnc3)n[nH]2)oc1C,test_scaffolds
N#Cc1ccccc1NC(=O)C1CCN(C(=O)N2CCCC2)CC1,test_scaffolds
CC1CC1C(=O)Nc1cccc(C(=O)Nc2ccccc2C#N)c1,test_scaffolds
COc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c(Cl)c1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)NCC2(c3cccs3)CCCC2)c1C,test_scaffolds
O=C(Nc1cccc(NC(=O)C2CC3C=CC2C3)c1)c1ccoc1,test_scaffolds
Cc1sc(NC(=O)c2ccn(-c3ccccc3)n2)c(C(N)=O)c1C,test_scaffolds
Cc1sc(NC(=O)Cn2ccc(=O)n(C)c2=O)c(C(N)=O)c1C,test_scaffolds
Cc1cc(C(=O)Nc2sc(C)c(C)c2C(N)=O)c(C)s1,test_scaffolds
C=CCNC(=O)C1(NC(=O)C2CC3C=CC2C3)CCCCC1,test_scaffolds
O=C(Nc1ccc(-c2ncon2)cc1)C1CC2C=CC1C2,test_scaffolds
CCc1nnc(CNc2cc(Cl)ccc2OCC2CCCO2)o1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1C(=O)Nc1nc2c(s1)CCC2,test_scaffolds
CN(C(=O)CCc1nc(-c2ccco2)no1)c1ccc2ccccc2c1,test_scaffolds
Nc1nccnc1C(=O)N1Cc2ccccc2C(c2ccccc2)C1,test_scaffolds
CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CCCc1cc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)[nH]n1,test_scaffolds
COc1cccc2c1OCC(NC(=O)N(C)Cc1c(C)noc1C)C2,test_scaffolds
O=C(Cn1cccn1)Nc1ccc(F)cc1-c1ccc(F)cc1,test_scaffolds
CCN(CC)c1ccc(C(=O)N2CCCC2c2cnn(C)c2)cn1,test_scaffolds
Cn1cc(C2CCCN2C(=O)C2CC2c2cccnc2)cn1,test_scaffolds
CNC(=O)c1ccc(C(=O)N2CCCC2c2cnn(C)c2)cn1,test_scaffolds
Cn1cc(C2CCCN2C(=O)c2cnc(-c3ccccn3)s2)cn1,test_scaffolds
Cn1cc(C2CCCN2C(=O)CCc2ccc(-c3ccccc3)[nH]2)cn1,test_scaffolds
CC(C)Oc1ncc(C(=O)N2CCCC2c2cnn(C)c2)cc1Cl,test_scaffolds
Cc1noc(C)c1C(C)C(=O)N1CCCC1c1cnn(C)c1,test_scaffolds
CCN(c1ccc(C(=O)N2CCCC2c2cnn(C)c2)cn1)C(C)C,test_scaffolds
CC(C)COc1ccc(C(=O)N2CCCC2c2cnn(C)c2)cn1,test_scaffolds
CC(C)Oc1ccc(C(=O)N2CCCC2c2cnn(C)c2)cn1,test_scaffolds
CC(C)c1noc(CCC(=O)N2CCCC2c2cnn(C)c2)n1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCCC2c2cnn(C)c2)cn1,test_scaffolds
Cn1cc(C2CCCN2C(=O)c2cc3ccccc3[nH]c2=O)cn1,test_scaffolds
Cn1cc(C2CCCN2C(=O)c2cccc(-n3cccc3)c2)cn1,test_scaffolds
Cn1cc(C2CCCN2C(=O)CCCc2cccs2)cn1,test_scaffolds
Cn1cc(C2CCCN2C(=O)Cn2c(=O)oc3ccccc32)cn1,test_scaffolds
Cn1cc(C2CCCN2C(=O)c2ccc3c(c2)CCC3)cn1,test_scaffolds
Cc1nnc(N2CCCC2c2cnn(C)c2)c(C#N)c1C,test_scaffolds
Cn1cc(C2CCCN2Cc2nc(-c3ccco3)no2)cn1,test_scaffolds
CCCCn1nnnc1Cn1nc2c(cc1=O)CCCC2,test_scaffolds
COc1cccc(C(=O)N2CCN(CC(O)c3ccccc3)CC2)c1,test_scaffolds
N#CCCN(Cc1ccco1)C(=O)Cc1cccc2ccccc12,test_scaffolds
O=C(COc1ccccc1Cc1ccccc1)N1CCC1,test_scaffolds
CS(=O)(=O)c1ccc(OCCCc2ccccc2)cc1,test_scaffolds
CCN1CC(CN(C)C(=O)NC2CCC(O)CC2)Oc2ccccc21,test_scaffolds
NC(=O)CCN(Cc1ccccc1)C(=O)NCc1ccccc1F,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)NCCCN(C)c1ccccc1,test_scaffolds
CC(Nc1nc2ccccc2s1)c1ccc(-n2cncn2)cc1,test_scaffolds
O=C(Nc1ccc(OCc2cccc(F)c2)c(F)c1)N1CCOCC1,test_scaffolds
Cc1ccc(CNC(=O)NC(c2ccccc2)c2ccncc2)s1,test_scaffolds
Cc1nc(CNC(=O)NC(c2ccccc2)c2ccncc2)cs1,test_scaffolds
O=C(NCCc1nccs1)NC(c1ccccc1)c1ccncc1,test_scaffolds
Cn1cc(C2CCCN2C(=O)c2ccc(N3CCCC3)nn2)cn1,test_scaffolds
Cc1cc(NC(=O)c2ccccc2OCC(N)=O)nc(C(C)C)n1,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)Nc1cc(C)nc(C(C)C)n1,test_scaffolds
Cc1cc(NC(=O)c2c(F)cccc2Cl)nc(C(C)C)n1,test_scaffolds
O=C(Cc1ccccn1)N1CCN(C(=O)c2ccsc2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)Cc3ccccn3)CC2)c(C)s1,test_scaffolds
Cc1ccc(C(=O)Nc2cnc(-c3cccc(O)c3)nc2)o1,test_scaffolds
Cc1noc(C)c1NC(=O)NC(C)c1ccccc1Cl,test_scaffolds
CCN(C)c1cccc(NC(=O)N(C)Cc2c(C)noc2C)c1,test_scaffolds
Cc1n[nH]c(-c2ccc(NC(=O)NCCN3CCOCC3)cc2)n1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)N3CC(C)OC(C)C3)c2)n[nH]1,test_scaffolds
O=C(NCc1ccccc1OC(F)F)N(Cc1cccnc1)C1CC1,test_scaffolds
COc1ccccc1C(C)(C)NC(=O)NCc1cccc(C#N)c1,test_scaffolds
CCOc1cccc2c1CCC2NC(=O)NC1CCCCC1O,test_scaffolds
COc1ccc(CNC(=O)N2CCCC(O)C2)cc1OC1CCCC1,test_scaffolds
CC(=O)N1CCCN(C(=O)NCCc2c[nH]c3cccc(C)c23)CC1,test_scaffolds
CCc1noc(CSc2nnc(N(C)C)n2C(C)C)n1,test_scaffolds
CC(=O)Nc1ccc(CCNC(=O)c2ccc(-c3cnco3)cc2)cc1,test_scaffolds
Cc1ccnc(NC(=O)CN(C)C(=O)CCOc2ccccc2F)c1,test_scaffolds
Cc1cc(C(=O)Oc2ccc(NC(=O)c3ccsc3)cc2)on1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3cc(C(C)=O)c[nH]3)n[nH]2)cc1,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)c1cncnc1C(C)C)CC2,test_scaffolds
CC(C)c1ncncc1C(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CC(NC(=O)Cc1ccccc1F)c1nc2ccccc2[nH]1,test_scaffolds
O=C(Nc1nnc(SCc2cccs2)s1)c1ccccn1,test_scaffolds
COc1cc(OC)c(OC)cc1CNC(=O)C(C)(C)c1ccccc1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1Cc1cccc(F)c1,test_scaffolds
Cc1nc(C(=O)N(C)C(C)c2ccco2)nn1-c1ccc(F)cc1,test_scaffolds
CCCN(C(=O)CCn1c(C)csc1=O)C1CCc2ccccc21,test_scaffolds
CCC(c1ccccc1)N(CC)C(=O)Cc1c(C)nn(C)c1C,test_scaffolds
NC(=O)c1ccccc1NC(=O)CCOc1ccccc1,test_scaffolds
CCn1c(SC2CCCCC2=O)nnc1C1CC1,test_scaffolds
CC(C)(C)C(=O)N1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2ccc(C#N)cc2F)CC1,test_scaffolds
CCOC1CC1C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
CC(NC(=O)Cc1ccccc1F)c1cccc(S(N)(=O)=O)c1,test_scaffolds
CC(=O)N1CCN(C(=O)c2c(C)oc(C)c2Br)CC1,test_scaffolds
CCCc1cc(NC(=O)COc2ccc3ccc(=O)oc3c2)on1,test_scaffolds
CCOC(=O)C1CCCCN1C(=O)CSc1nc(C)cs1,test_scaffolds
Cc1cc(NC(=O)NCC2(O)CCOCC2)n(Cc2ccccc2)n1,test_scaffolds
CC(C(=O)NC1CC1)N1CCN(C(=O)NCc2cccc(F)c2)CC1,test_scaffolds
CCSc1ccc(C(C)NC(=O)NCc2ccnc(C)n2)cc1,test_scaffolds
CCSc1ccc(C(C)NC(=O)NC2CCCCNC2=O)cc1,test_scaffolds
CC(=O)Nc1ccc(CCNC(=O)NCCc2nc(C)no2)cc1,test_scaffolds
Cn1ccsc1=NC(=O)c1cnc2sccn2c1=O,test_scaffolds
O=C(NCc1ccc(Cn2cncn2)cc1)Nc1cccc2[nH]ccc12,test_scaffolds
O=C(Nc1cccc2[nH]ccc12)N(Cc1ccncc1)C1CC1,test_scaffolds
CC(=O)Nc1ccc(CCNC(=O)Nc2cccc(C(F)F)c2)cc1,test_scaffolds
CCNC(=O)N1CCN(C(C)c2cccc(OC)c2)CC1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)c3ccc4c(c3)CC(=O)N4)c2)cs1,test_scaffolds
C=CCOC(C)C(=O)C(C#N)c1nc(-c2c(F)cccc2F)cs1,test_scaffolds
O=C(OCCCn1ccccc1=O)c1ccc(F)c(F)c1,test_scaffolds
CCCn1nnnc1COc1ccc(-c2noc(C3CC3)n2)cc1,test_scaffolds
Cn1cc(CCC(=O)OC2CCCC2n2cccn2)cn1,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)NC2CCCC2)c1,test_scaffolds
CCN(Cc1ccccc1)C(=O)CNC(=O)NCc1scnc1C,test_scaffolds
NC(=O)CCC1CCCN(C(=O)NC(c2ccccc2)C2CCC2)C1,test_scaffolds
CCOC1CCN(C(=O)NC(c2ccc(F)cc2)C2CCC2)CC1,test_scaffolds
CN(Cc1ccco1)C(=O)NC1CC(=O)N(Cc2ccccc2)C1,test_scaffolds
CS(=O)c1nncn1CC(=O)NCC1(c2ccccc2)CC1,test_scaffolds
CS(=O)c1nncn1Cc1csc(Cc2ccccc2)n1,test_scaffolds
O=C(NCCSc1nc2ccccc2o1)OCC(F)(F)F,test_scaffolds
COc1ccc(CCC(=O)Nc2c(C(N)=O)n[nH]c2C)cc1OC,test_scaffolds
Cc1nc2cc(NC(=O)CCCNC(=O)OC(C)(C)C)ccc2o1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1,test_scaffolds
COc1ccc(C(=O)NCCCOC2CCCCC2)cc1,test_scaffolds
Cn1nc(C(=O)NCCCOCC2CC2)ccc1=O,test_scaffolds
CCOC(=O)N1CCN(C(C)c2ccccc2)CC1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)C1CCCN1C(=O)C1CC1,test_scaffolds
CC(C)N1CCN(C(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)CC1,test_scaffolds
Cc1cc(NC(=O)CCn2nnc(-c3ccc(C(N)=O)cc3)n2)no1,test_scaffolds
O=C(CC1CC2CCC1C2)N(Cc1ccncc1)C1CC1,test_scaffolds
O=C(OCC1CCOCO1)C(O)(c1ccccc1)c1ccccc1,test_scaffolds
NC(=O)C1CCN(C(=O)COc2ccc(C(F)(F)F)cc2)CC1,test_scaffolds
CCOc1ccc(C(=O)CCC(=O)N(C)C2CCC(C)CC2)cc1,test_scaffolds
CC(=O)C(C)Sc1nnnn1CC1CCCO1,test_scaffolds
CC(C)CNC(=O)C(C)Sc1nnnn1CC1CCCO1,test_scaffolds
COc1cc(C(=O)Nc2nnc(C(C)C)s2)ccc1OC(C)C,test_scaffolds
O=C(c1cnccn1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c(C)c1,test_scaffolds
CC(NC(=O)C(C)(C)c1ccccc1)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CCCC(=O)NCCc1ccc(-c2csc(C)n2)cc1,test_scaffolds
Cc1c[nH]cc1C(=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1,test_scaffolds
COC(=O)c1ccc(CN2CCCC(c3ccnn3C)C2)o1,test_scaffolds
Cc1cccc(NC(=O)N2CCN(C(=O)c3ccncc3)CC2)c1,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)Nc3ccc(Cl)cn3)c(C)n2n1,test_scaffolds
O=C(NCCc1nnc2ccccn12)c1cnccn1,test_scaffolds
COCC(=O)Nc1nnc(SCc2cccs2)s1,test_scaffolds
C=C(C)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O,test_scaffolds
Cc1nc(-c2ccc(CCNC(=O)C3CCCC3)s2)cs1,test_scaffolds
CS(=O)(=O)c1ccccc1SCCOc1ccccc1,test_scaffolds
N#Cc1ccc(OCCCN2Cc3ccccc3CC2C(N)=O)cc1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1Cc1cc(F)ccc1F,test_scaffolds
O=C(CC1CCN(c2cnc3ccccc3n2)CC1)N1CCCC1,test_scaffolds
Cc1nc2ccccc2nc1N1CCC(CC(=O)N2CCCC2)CC1,test_scaffolds
CC(=O)NC(C)C(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
Cc1cc(CN2CCN(C(=O)CNC(=O)C(C)(C)C)CC2)on1,test_scaffolds
CC(=O)NCC(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
NC(=O)C1(CNC(=O)CCCc2nc3ccccc3o2)CCOCC1,test_scaffolds
NC(=O)C1(CNC(=O)Cc2cnn(-c3ccccc3)n2)CCOCC1,test_scaffolds
NC(=O)C(c1ccccc1)N1CCCN(C(=O)c2ccncc2)CC1,test_scaffolds
Cc1cc(C(=O)NC2(c3ccccc3)CCC2)no1,test_scaffolds
Cc1cccc(NC(=O)CCn2ccc3ccccc32)n1,test_scaffolds
Cn1c(=O)c2cc(NC(=O)c3ccncc3)cnc2n(C)c1=O,test_scaffolds
CC1CCC(N(C)C(=O)CCC(=O)c2ccccc2)CC1,test_scaffolds
CCNC(=O)N1CCN(C(=O)CC2CC3CCC2C3)CC1,test_scaffolds
CCNC(=O)N1CCN(C(=O)CC2C=CCC2)CC1,test_scaffolds
Cc1ccc(CC(=O)N2CCN(c3ncccc3C#N)CC2)cc1,test_scaffolds
O=C(c1cc(-c2ccccc2F)on1)N1CCc2ccc(O)cc2C1,test_scaffolds
O=C1NCCN1C1CCN(Cc2nc(=O)c3ccccc3[nH]2)CC1,test_scaffolds
CCN(CC)C(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1cc(F)cc(F)c1,test_scaffolds
CC=Cc1ccc(OCC(=O)N2CC(C(N)=O)CCC2C)c(OC)c1,test_scaffolds
Cc1ccc(C(CNC(=O)CC2C=CCC2)N2CCOCC2)o1,test_scaffolds
O=C(NCC1(c2ccc3c(c2)OCCO3)CCCC1)c1ccccn1,test_scaffolds
CC(=O)N1CCCN(C(=O)c2cc3ccccc3oc2=O)CC1,test_scaffolds
O=S(=O)(CCc1ccccc1)c1ccc(C(F)(F)F)cn1,test_scaffolds
COC(C(=O)N1CCN(c2ccccc2F)CC1)c1ccccc1,test_scaffolds
COc1ccc(C)cc1N1CC(C(=O)Nc2ccccc2O)CC1=O,test_scaffolds
O=C(Nc1ccccc1N1CCCC1=O)N1CCOCC1,test_scaffolds
Cc1cc(NC(=O)CN2CCCc3ccccc32)n(C)n1,test_scaffolds
COc1cc(CNC(=O)c2ccc(C)n2C)ccc1OCC(N)=O,test_scaffolds
O=C(c1ccc[nH]c1=O)N1CCN(CC=Cc2ccccc2)CC1,test_scaffolds
Cc1cc(NC(=O)COc2ccccc2Cc2ccccc2)n(C)n1,test_scaffolds
Cc1cc(NC(=O)CN2CCN(C(=O)c3ccc(C)s3)CC2)no1,test_scaffolds
Cc1cccc2c1N(C(=O)c1cccc(S(C)(=O)=O)c1)CCC2,test_scaffolds
N#CC1(NC(=O)CCC(=O)c2ccccc2)CCCCC1,test_scaffolds
CCOC(=O)N1CCN(C2CC(C)OC2=O)CC1,test_scaffolds
Cc1ccc(C(=O)OCC2CN(CC(C)C)CCO2)s1,test_scaffolds
CN(C)C(=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
Cc1occc1C(=O)OCC1CN(CC(C)C)CCO1,test_scaffolds
O=C(NCCN1CCOCC1)Nc1ccccc1Oc1ccccc1,test_scaffolds
CCOc1ccc(NC(=O)NC2CCSc3ccc(F)cc32)cc1,test_scaffolds
CCOc1ccc(C(C)NC(=O)c2cccn2C)cc1,test_scaffolds
Cc1ccc(C(NC(=O)c2ccc3c(c2)OCC(=O)N3)C2CC2)cc1,test_scaffolds
CCC(=O)N1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,test_scaffolds
O=C1NCCCCC1NCc1cnc(N2CCOCC2)nc1,test_scaffolds
c1nc(N2CCOCC2)ncc1CNCc1nnc2n1CCCC2,test_scaffolds
Cc1noc(C2CCCN(C(=O)CCc3cccs3)C2)n1,test_scaffolds
Cc1noc(C2CCCN(Cc3cc(=O)n(C)c(=O)n3C)C2)n1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)CCC3CCCC3)CC2)[nH]n1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3cc(C)nn3C)CC2)cc1F,test_scaffolds
CCOc1ccc(CN2CCN(C(=O)c3cc(C)nn3C)CC2)cc1,test_scaffolds
O=C1CN(C(=O)Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)CCN1,test_scaffolds
Cc1cc(C(=O)N2CCCCCC2c2ccncc2)n(C)n1,test_scaffolds
COc1cccc(CC(=O)NCc2ccc(Cn3cncn3)cc2)c1,test_scaffolds
Cc1ccc(C)c(OCC(=O)Nc2ccc(C(=O)NC3CC3)cc2)c1,test_scaffolds
O=C(Nc1ccc(C(=O)NC2CC2)cc1)c1ccc(-n2cccn2)cc1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)NCCCN1CCOCC1,test_scaffolds
CC1CN(S(=O)(=O)c2ccc3c(c2)OCCCO3)c2ccccc21,test_scaffolds
Cc1nn(CC(C)C)c2sc(C(=O)NCC3COCCO3)cc12,test_scaffolds
CC(C)(C)N1CCN(C(=O)c2ccc(=O)n(-c3ccccc3)n2)CC1,test_scaffolds
CC1CN(S(=O)(=O)N2CC(C(N)=O)CCC2C)CC(C)O1,test_scaffolds
O=C(C1Cc2cc(Cl)ccc2O1)N1CCCC1c1ccc[nH]1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCCC1c1ccc[nH]1,test_scaffolds
Cc1noc2nc(C3CC3)cc(C(=O)N3CCCC3c3ccc[nH]3)c12,test_scaffolds
O=C(Cn1cccc(C(F)(F)F)c1=O)N1CCCC1c1ccc[nH]1,test_scaffolds
Cc1cc(C(=O)N2CCCC(NS(C)(=O)=O)C2)n(C)n1,test_scaffolds
Cc1ccc(CC(=O)N(CCC#N)CCN2CCOCC2)cc1,test_scaffolds
Cc1cccc(NC(=O)N2CCN(C(=O)c3cccn3C)CC2)c1,test_scaffolds
Cc1cc(NC(=O)CCCOc2ccc(Cl)c(C)c2)n(C)n1,test_scaffolds
CC(C)N(CC(=O)Nc1ccc(F)cc1)C(=O)COc1ccccc1,test_scaffolds
Cc1nn(CC(=O)N2CCC(N3CCNC3=O)CC2)c(C)c1Cl,test_scaffolds
CC(C)(C)c1nnnn1CC(=O)N1CCc2ccccc2C1,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)Cn1nnnc1C(C)C)CC2,test_scaffolds
Cc1occc1C(=O)N1CCN(CCC(=O)OC(C)(C)C)CC1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1S(=O)(=O)c1cccnc1,test_scaffolds
OC(CNCc1cccc2c1OCO2)c1ccc(F)c(F)c1,test_scaffolds
COc1ccccc1C(O)CNCc1cccc2c1OCO2,test_scaffolds
COc1cc(CNCC(O)c2ccc(C)cc2)cc2c1OCCO2,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)N(C)C(C)c2ccccc2F)c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NC(C(N)=O)c3ccccc3)cc12,test_scaffolds
COC1CCN(C(=O)C(Oc2ccccc2C#N)C(C)C)CC1,test_scaffolds
Cc1ccc(Cc2cnc(NC(=O)c3cn[nH]n3)s2)cc1C,test_scaffolds
NC(=O)CC1CCN(C(=O)c2ccn(-c3cccc(Cl)c3)n2)CC1,test_scaffolds
Cc1ccc(CC(=O)N2CCC(c3nnc4n3CCC4)CC2)cn1,test_scaffolds
COc1ccnc(N2CCN(C(=O)CCc3cccs3)CC2)n1,test_scaffolds
COc1ccnc(N2CCN(C(=O)c3cc(C)sc3C)CC2)n1,test_scaffolds
COc1ccnc(N2CCN(C(=O)CCc3cnn(C)c3)CC2)n1,test_scaffolds
O=C(CCn1ccc2ccccc21)N1CCC(N2CCNC2=O)CC1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCOC(c2ccc(Cl)cc2)C1,test_scaffolds
COc1ccc(C(=O)N2CCOc3ccccc3C2)c(OC)c1,test_scaffolds
CC(C)COC1CCN(C(=O)c2cc3ccccc3[nH]c2=O)CC1,test_scaffolds
O=C(NCc1cccc(Cn2cccn2)c1)c1ccc(=O)[nH]c1,test_scaffolds
Cn1cnnc1Sc1ccc(NC(=O)C(C)(C)C)cc1,test_scaffolds
CCCC(=O)Nc1ccc(Sc2nncn2C)cc1,test_scaffolds
Cc1cc(C)n(CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N1CCN(c2ccc(C#N)cn2)CC1,test_scaffolds
CC(C)N1CC(C(=O)N2CCN(c3ccc(C#N)cn3)CC2)CC1=O,test_scaffolds
CCOC1CCN(C(=O)C(C)Oc2ccc(C#N)cc2)CC1,test_scaffolds
CCOC1CCN(C(=O)c2sc(-c3ccccn3)nc2C)CC1,test_scaffolds
COC(=O)CCCNC(=O)C1CCCCN1C(=O)c1ccco1,test_scaffolds
CC(=O)N1CCCN(C(=O)Cn2ccc3ccccc32)CC1,test_scaffolds
Cc1c(C(=O)N2CCC2c2ccccc2)cnn1C(C)(C)C,test_scaffolds
Cc1cc(-c2cc(C(=O)N(C)CC(N)=O)c3c(C)noc3n2)c(C)o1,test_scaffolds
CN(CC(N)=O)C(=O)c1nc(NCc2ccccc2)ncc1Cl,test_scaffolds
Cc1nn(C)c(C)c1C(=O)N1CCCN(c2ccccc2C#N)CC1,test_scaffolds
CN(C)c1ncccc1C(=O)N1CCCN(c2ccccc2C#N)CC1,test_scaffolds
N#Cc1cccnc1NCCNC(=O)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
Cc1cc(C2CCCN2C(=O)c2cc3c(s2)CCC3)on1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)NCC(C)(C)C(N)=O)cc2c1,test_scaffolds
Cc1ccc2cc(C(=O)NCC(C)(C)C(N)=O)c(C)nc2c1,test_scaffolds
Cc1cc(C(=O)N(CC(N)=O)C2CCCC2)c(C)n1C(C)C,test_scaffolds
COc1cc(CC(=O)N(CC(N)=O)C2CCCC2)ccc1C,test_scaffolds
Cc1c(C(=O)N(CC(N)=O)C2CCCC2)cnn1-c1ccccc1F,test_scaffolds
NC(=O)CN(C(=O)Cn1cnc2ccc(F)cc2c1=O)C1CCCC1,test_scaffolds
Cc1ccccc1-n1ncc(C(=O)N(CC(N)=O)C2CCCC2)c1C,test_scaffolds
NC(=O)CN(C(=O)c1csc(Cc2ccccc2)n1)C1CCCC1,test_scaffolds
Cc1c(C(=O)N(CC(N)=O)C2CCCC2)cnn1C(C)(C)C,test_scaffolds
NC(=O)CN(C(=O)Cc1ccc(OC(F)(F)F)cc1)C1CCCC1,test_scaffolds
Cc1cccc(C)c1OC1CCN(C(=O)c2csnn2)CC1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)c3csnn3)CC2)cc1C,test_scaffolds
O=C(CCn1cnc2ccccc21)N1CCOC2CCCCC21,test_scaffolds
O=C(c1ccnc(-n2ccnc2)c1)N1CCOC2CCCCC21,test_scaffolds
O=C1CC(c2ccccc2)N(C(=O)CC2CCCC2)CCN1,test_scaffolds
CN1CCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1=O,test_scaffolds
CCn1c(C)cc(C(=O)N2CCC(c3nnc4n3CCC4)CC2)c1C,test_scaffolds
CC(C)c1ncncc1C(=O)N1CCC(c2nnc3n2CCC3)CC1,test_scaffolds
O=C(Cc1csc(-c2ncccn2)n1)N1CCOC2CCCCC21,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)N1CCC(N2CCNC2=O)CC1,test_scaffolds
O=C(c1noc2c1CCCC2)N1CCC(N2CCNC2=O)CC1,test_scaffolds
CNC(=O)C1(NC(=O)c2cc3ccccc3c(=O)[nH]2)CCCCC1,test_scaffolds
CC(Cc1ccsc1)NC(=O)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
O=C(c1noc2c1CCCC2)N1CCN(Cc2cccs2)CC1,test_scaffolds
Cc1cnn(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1,test_scaffolds
CN(CC(N)=O)C(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)s1,test_scaffolds
CC1CN(C2CCN(c3nc4ccccc4o3)CC2)CCO1,test_scaffolds
CC1CN(C2CCN(c3ncnc4ccccc34)CC2)CCO1,test_scaffolds
CCc1nnnn1CC(=O)N1CCc2cc(OC)c(OC)cc2C1,test_scaffolds
N#Cc1ccnc(N2CCN(CCOc3ccccc3C#N)CC2)c1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(C)c3cccc(Cl)c3)CC2)on1,test_scaffolds
CC(c1nc(C2CC2)no1)N1CCN(c2ccc(C#N)cn2)CC1,test_scaffolds
N#Cc1ccc(N2CCN(Cc3nc(C4CC4)no3)CC2)nc1,test_scaffolds
CC(C)(NC(=O)c1ccc(-c2ccccc2F)s1)C(N)=O,test_scaffolds
CC(C)(C)c1nnnn1CC(O)c1ccc(F)cc1,test_scaffolds
Cn1ccnc1Sc1ccc(NC(=O)c2cccnc2)cc1,test_scaffolds
Cc1cc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)no1,test_scaffolds
CCC(NC(=O)Cc1cccc(OC)c1)c1ccc(Cl)cc1,test_scaffolds
NC(=O)c1cc2c([nH]c1=O)CCCC2NC(=O)Cc1ccccc1F,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2ccc(F)c(F)c2)c1,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2ccccc2)c(OC)c1,test_scaffolds
COc1ccc(OC)c(C(=O)N2CCCC2c2ccccc2)c1,test_scaffolds
Cc1cc(C)n2cc(CN3CCCC(c4nc(C)no4)C3)nc2n1,test_scaffolds
N#Cc1ccc(COC(=O)c2ccn(-c3ccccc3N)n2)c(F)c1,test_scaffolds
O=C(NC1CCCc2[nH]c(=O)ccc21)c1c[nH]c2ncccc12,test_scaffolds
c1ccc2c(c1)OCCN2Cc1noc(C2CC2)n1,test_scaffolds
Cc1cccc(OC(C)C(=O)NCc2cnn(-c3ccccc3)c2)c1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)N(Cc1ccccc1)C(C)C,test_scaffolds
CN(CCOc1ccc(Cl)cc1)C(=O)Nc1ccn(C)n1,test_scaffolds
CN(CCOc1ccccc1)C(=O)Nc1ccn(C)n1,test_scaffolds
Cc1ccc(OCCN(C)C(=O)Nc2ccn(C)n2)cc1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2ccc(F)cc2F)c1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2cccc(C#N)c2)c1,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
CC(C)=CC1C(C(=O)N2CCCC(c3nc(C)no3)C2)C1(C)C,test_scaffolds
Cc1noc(C2CCCN(C(=O)Cc3csc(C)n3)C2)n1,test_scaffolds
Cc1n[nH]c(=O)c(C(=O)N2CCC(COc3ccccc3)CC2)c1C,test_scaffolds
CC1CCC(C(N)=O)CN1C(=O)CCCc1nc2ccccc2s1,test_scaffolds
O=C(NCc1ccsc1-n1cccc1)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
Cc1noc(C2CCN(C(=O)C(C(C)C)n3cncn3)CC2)n1,test_scaffolds
COC(=O)c1sc(NC(=O)CCn2c(C)csc2=O)nc1C,test_scaffolds
O=C(CCn1c(=O)oc2ccccc21)NCC#Cc1ccccc1,test_scaffolds
CN(CCOc1ccc(Cl)cc1)Cc1ccccn1,test_scaffolds
Cn1cccc1C(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
CC(C)COC1CCN(C(=O)C2(C)CC(=O)N=C3C=CC=CN32)CC1,test_scaffolds
CC(C)(NC(=O)c1nc(NCc2ccccc2)ncc1Cl)C(N)=O,test_scaffolds
O=C(C1CC1c1ccccc1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
Cc1nc(Cn2nc(C3CC3)cc(C(F)(F)F)c2=O)oc1C,test_scaffolds
CC(Nc1ccc(C#N)cn1)c1ccc2c(c1)OCCCO2,test_scaffolds
O=C(c1cccs1)N1CCN(Cc2nnc(C3CC3)o2)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3nnc(C4CC4)o3)CC2)s1,test_scaffolds
CCc1nnc(CN2CCN(c3nccc(OC)n3)CC2)o1,test_scaffolds
OC1(CN2CCN(c3ncccn3)CC2)CCCCC1,test_scaffolds
CC1CN(CC(O)CN2CCN(c3ncccn3)CC2)CC(C)O1,test_scaffolds
Cc1nn(CC(O)CN2CC(C)OC(C)C2)c(=O)c2ccccc12,test_scaffolds
CC1CN(CC(O)Cn2ncc3ccccc3c2=O)CC(C)O1,test_scaffolds
CC1(C)C2CC=C(COC(=O)C3CCCCN3S(C)(=O)=O)C1C2,test_scaffolds
CC(Oc1cccc(C#N)c1)C(=O)N1CCCC(C(F)(F)F)C1,test_scaffolds
CCOC1CCN(C(=O)C(C)Oc2cccc(C#N)c2)CC1,test_scaffolds
CCOC1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1,test_scaffolds
CCOC1CCCN(C(=O)C(C)Oc2ccccc2C#N)C1,test_scaffolds
CCOC1CCCN(C(=O)c2ccnc(-n3cncn3)c2)C1,test_scaffolds
CCOC1CCCN(C(=O)C(C)Oc2cccc(C#N)c2)C1,test_scaffolds
Cn1cccc1C(=O)NC(C(N)=O)c1ccccc1,test_scaffolds
Cn1cccc1C(=O)NCc1ccc(COCC(F)(F)F)cc1,test_scaffolds
CCC(NC(=O)c1cccn1C)c1ccc(Cl)cc1,test_scaffolds
COCC(=O)Nc1nc(-c2ccc(OC(F)F)cc2)c(C)s1,test_scaffolds
CN(C)S(=O)(=O)c1ccccc1CNC(=O)c1cccn1C,test_scaffolds
Cn1cccc1C(=O)NCCc1cn2ccccc2n1,test_scaffolds
COc1cc(CC(=O)Nc2ccc3[nH]ncc3c2)cc(OC)c1OC,test_scaffolds
COc1cccc(CC(=O)Nc2ccc3[nH]ncc3c2)c1,test_scaffolds
Cc1ccccc1SCC(=O)Nc1ccc2[nH]ncc2c1,test_scaffolds
O=C(CSc1ccc(F)cc1)Nc1ccc2[nH]ncc2c1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)Nc1ccc2[nH]ncc2c1,test_scaffolds
O=C(Nc1ccc2[nH]ncc2c1)c1ccc(-n2cccn2)cc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)Nc2ccc3[nH]ncc3c2)cc1,test_scaffolds
O=C(Cc1ccccc1F)Nc1cnc2ccccc2c1,test_scaffolds
COc1cccc(CC(=O)Nc2cnc3ccccc3c2)c1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)Nc1cnc2ccccc2c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccccc2F)cc1OC,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccccc2)cc1OC,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cc(C)cc(C)c2)cc1OC,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cccs2)cc1OC,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cccc(C)c2C)cc1OC,test_scaffolds
CCCn1nc(C(=O)NCC#Cc2ccccc2)ccc1=O,test_scaffolds
CC(C)C(=O)Nc1ccc(CNC(=O)c2cccn2C)cc1,test_scaffolds
COc1cccc(CC(=O)NCc2ccc(NC(=O)C(C)C)cc2)c1,test_scaffolds
Cn1cccc1C(=O)NCc1ccc(NC(N)=O)cc1,test_scaffolds
NC(=O)Nc1ccc(CNC(=O)Cc2ccccc2Cl)cc1,test_scaffolds
NC(=O)Nc1ccc(CNC(=O)Cc2ccc(Cl)cc2)cc1,test_scaffolds
NC(=O)Nc1ccc(CNC(=O)Cc2ccccc2F)cc1,test_scaffolds
COc1cccc(CC(=O)NCc2ccc(NC(N)=O)cc2)c1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NCc2ccc(NC(N)=O)cc2)cc1,test_scaffolds
Cn1cccc1C(=O)NCc1ccc(OCC(F)(F)F)cc1,test_scaffolds
Cc1cc(CNC(=O)NCC2(c3ccccc3)CC2)no1,test_scaffolds
NC(=O)C1CCN(C(=O)NCC2CCCOC2c2ccccc2)C1,test_scaffolds
O=C(C1CCCN(c2ncccn2)C1)N1CCCn2ncnc21,test_scaffolds
O=C(Cn1ccc(=O)c2ccccc21)NCC1(c2ccccc2)CC1,test_scaffolds
Cn1nc2c(c1NC(=O)CCCc1nc3ccccc3s1)CCC2,test_scaffolds
CCc1ccc(C(=O)NCC(Cc2ccc(F)cc2)C(N)=O)o1,test_scaffolds
NC(=O)C(CNC(=O)c1cnn2cccnc12)Cc1ccc(F)cc1,test_scaffolds
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCCn2ncnc21,test_scaffolds
COC1CCN(C(=O)Cn2ccc(=O)c3ccccc32)CC1,test_scaffolds
CN1CCN(C(=O)C2CCCN2c2nc3ccccc3o2)CC1,test_scaffolds
CCN(CC1CCCO1)c1c(C#N)c(=O)n(C)c(=O)n1C,test_scaffolds
NC(=O)C(CNC(=O)C1COCCO1)Cc1ccc(F)cc1,test_scaffolds
Cc1ccc(C(=O)NCC(Cc2ccc(F)cc2)C(N)=O)o1,test_scaffolds
O=C(c1ccn(-c2cccc(F)c2)n1)N1CCCC(C(F)(F)F)C1,test_scaffolds
NC(=O)C(NC(=O)c1ccn(-c2cccc(F)c2)n1)c1ccccc1,test_scaffolds
Cc1cc(C2CCCN2C(=O)CN(C)c2ccc(C#N)cn2)on1,test_scaffolds
NC(=O)CC1CCN(C(=O)c2ccn(-c3cccc(F)c3)n2)CC1,test_scaffolds
CN(CC(=O)N1CCOC2CCCCC21)c1ccc(C#N)cn1,test_scaffolds
CCOC1CCCN(C(=O)Cc2cc3ccccc3[nH]c2=O)C1,test_scaffolds
CCOC1CCCN(C(=O)c2cc3ccccc3[nH]c2=O)C1,test_scaffolds
CCOC1CCCN(C(=O)c2cc(-c3csc(C)n3)c[nH]2)C1,test_scaffolds
CC1CN(C(=O)CCCNc2ncccn2)CC(c2ccccc2)O1,test_scaffolds
Cc1nc(C)c(CC(=O)N2CC(C)OC(c3ccccc3)C2)c(=O)[nH]1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CC(C)OC(c2ccccc2)C1,test_scaffolds
COc1ccc(C(=O)OCCCc2ccncc2)cc1,test_scaffolds
COC(=O)CC(NC(=O)C1CCCCC1)c1cccs1,test_scaffolds
CC(=O)NC(C)C(=O)Nc1cnc2ccccc2c1,test_scaffolds
CC(C)(C)C(=O)NCC(=O)Nc1cnc2ccccc2c1,test_scaffolds
C#Cc1cccc(NC(=O)CCCNC(=O)c2ccsc2)c1,test_scaffolds
CCOC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)C1,test_scaffolds
CCc1nc(CN(C)c2ncc(C(N)=O)cc2Cl)cs1,test_scaffolds
Cc1sc2nc(CCC(=O)N3CCCCC3)[nH]c(=O)c2c1C,test_scaffolds
Cc1cc(CN2CCN(C(=O)C(C)n3nc(C)cc3C)CC2)on1,test_scaffolds
NC(=O)C1CCN(C(=O)Nc2cc(Br)c[nH]c2=O)C1,test_scaffolds
CCC1CCN(C(=O)CCc2nc3sc(C)c(C)c3c(=O)[nH]2)CC1,test_scaffolds
CCCCn1c(N)c(N(C)Cc2cc(C)sc2C)c(=O)[nH]c1=O,test_scaffolds
CCOc1nnc(CN2CCCN(c3ncccc3C#N)CC2)s1,test_scaffolds
CC1CN(Cc2nnc(C3CC3)o2)CC(c2ccccc2)O1,test_scaffolds
COCCCc1nc(-c2ccc3c(c2)CCCC(=O)N3)cs1,test_scaffolds
Cc1cc(C)n(C(C)C(=O)N2CCN(c3cc(C#N)ccn3)CC2)n1,test_scaffolds
Cc1cccc(C2(C(=O)N(C)Cc3nc4ccccc4[nH]3)CC2)c1,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2ccc(OC)c(OC)c2)cc1,test_scaffolds
Cn1nc(C(=O)Nc2cccc(C#Cc3ccccc3)c2)ccc1=O,test_scaffolds
CC(NC(=O)C(C)(C)C)C(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)C(C)NC(=O)C(C)(C)C)cc2)cs1,test_scaffolds
CCOc1cc(-c2ccccc2)sc1C(=O)N(C)CC(N)=O,test_scaffolds
CN(CC(N)=O)C(=O)c1cc2ccccc2n1Cc1ccccc1,test_scaffolds
CN(CC(N)=O)C(=O)c1cc2ccccc2n1Cc1ccccc1F,test_scaffolds
Cc1nn(-c2ccc(F)cc2)c2ncc(C(=O)N(C)CC(N)=O)cc12,test_scaffolds
CC(OCC(O)CNC(=O)c1ccc[nH]c1=O)c1ccccc1,test_scaffolds
CC1CCC(C(N)=O)CN1C(=O)c1ccn(-c2cccc(F)c2)n1,test_scaffolds
COc1ccc(-n2ccc(C(=O)N3CC(C(N)=O)CCC3C)n2)cc1,test_scaffolds
CC1CCC(C(N)=O)CN1C(=O)c1ccn(-c2cccc(Cl)c2)n1,test_scaffolds
CC(C)=CC1C(C(=O)N2CC(C(N)=O)CCC2C)C1(C)C,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CC(C(N)=O)CCC2C)cc1,test_scaffolds
CCN1CC(C(=O)N2CCN(c3nccc(OC)n3)CC2)CC1=O,test_scaffolds
CC(C)C1CCCN1C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21,test_scaffolds
Cc1ccc(-c2nnc(CCC(=O)N3CCCC3C(C)C)o2)cc1,test_scaffolds
NC(=O)CCCNC(=O)C1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
COc1ccc(C(=O)N2CCCC(N3CCNC3=O)C2)cn1,test_scaffolds
Cn1cc(C2CC2C(=O)N2CCN(Cc3ccccc3)CC2)cn1,test_scaffolds
Cn1cc(C2CC2C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cn1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)C3CC3c3cnn(C)c3)CC2)c1,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)C2CC2c2cnn(C)c2)CC1,test_scaffolds
Cn1cc(C2CC2C(=O)N2CCN(Cc3ccncc3)CC2)cn1,test_scaffolds
COc1nc(C(=O)N2CCN(C(C)C)CC2)cc2ccccc12,test_scaffolds
NC(=O)C(c1ccccc1)N1CCCC(N2CCNC2=O)C1,test_scaffolds
O=C(CCc1ccsc1)N1CCCC(N2CCNC2=O)C1,test_scaffolds
Cn1cc(C2CC2C(=O)N2CCN(Cc3ccccc3F)CC2)cn1,test_scaffolds
Cn1cc(C2CC2C(=O)N2CCC(CN3CCOCC3)CC2)cn1,test_scaffolds
O=C(Cc1ccc2c(c1)OCO2)N1CCCN(c2nccs2)CC1,test_scaffolds
O=C(c1noc2c1CCCC2)N1CCCN(c2nccs2)CC1,test_scaffolds
CC(C)c1noc(CCC(=O)N2CCCN(c3nccs3)CC2)n1,test_scaffolds
O=C1CC(C(=O)N2CCCN(c3nccs3)CC2)CN1CC1CC1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)c3ccc[nH]c3=O)CC2)c1,test_scaffolds
CCC1CN(C(=O)Cn2c(=O)c(C#N)cn(CC)c2=O)CCO1,test_scaffolds
CCc1ncc(C(=O)N2CCc3cc(OC)c(OC)cc3C2)s1,test_scaffolds
COCc1nc(C(=O)N2CCC(c3nc(C)no3)CC2)cs1,test_scaffolds
O=C(CC(C1CC1)C1CC1)NC1CCCc2[nH]c(=O)ccc21,test_scaffolds
CCc1ncc(C(=O)N2CCC(c3nnc4n3CCC4)CC2)s1,test_scaffolds
COc1ccc(-c2cnc(CN3CCN(C(=O)C(C)C)CC3)o2)cc1,test_scaffolds
COCC(=O)N1CCN(Cc2ncc(-c3ccc(OC)cc3)o2)CC1,test_scaffolds
CC1CN(Cc2nc3ccccc3c(=O)n2CC#N)CC(C)(C)O1,test_scaffolds
CCN(CC)c1ncc(Cl)c(C(=O)N2CCC(C(N)=O)CC2)n1,test_scaffolds
COc1ccc(C)cc1-n1ccc(C(=O)N2CCC(C(N)=O)CC2)n1,test_scaffolds
CCOC1CCCN(C(=O)c2ccn(-c3cc(C)ccc3OC)n2)C1,test_scaffolds
CC1CN(C(=O)c2c[nH]c3ccccc3c2=O)CC(C)(C)O1,test_scaffolds
CC1CN(C(=O)Cc2ccc(-n3cccn3)cc2)CC(C)(C)O1,test_scaffolds
NC(=O)CC1CCN(C(=O)Nc2nc3c(s2)CCCCC3)CC1,test_scaffolds
O=C(c1occc1COc1ccccc1)N1CCOC2CCCC21,test_scaffolds
COc1cc(CNCC(O)c2ccccc2)cc2c1OCCO2,test_scaffolds
CC(OCC1CCCO1)C(=O)NC(C)c1cccc(C(F)(F)F)c1,test_scaffolds
CC(C)Oc1cccc(CC(=O)NC(C(N)=O)c2ccccc2)c1,test_scaffolds
CC(C)Oc1cccc(CC(=O)N(CC(N)=O)C2CCCC2)c1,test_scaffolds
Cn1cccc1C(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1,test_scaffolds
CC(C)C(CNC(=O)C(C)(C)c1ccccc1)N1CCOCC1,test_scaffolds
COC(=O)CC(C)NC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
CC1Cc2ccccc2N1C(=O)CCCNC(=O)NC1CCCCC1,test_scaffolds
O=C(Nc1cccnc1)C1(c2ccc(Cl)cc2)CCC1,test_scaffolds
O=C(Nc1ccc2[nH]ncc2c1)c1cccnc1SC(F)F,test_scaffolds
C=CCN(C(=O)COC)c1nc(-c2ccccc2)cs1,test_scaffolds
Cc1noc(COC(=O)Cc2c(C)noc2C)n1,test_scaffolds
O=C(c1cc(F)ccc1F)N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
Cc1nc2c(C(N)=O)cnn2c(C)c1CCC(=O)NCc1nc[nH]n1,test_scaffolds
CC1CN(CC2CCCN2C(=O)c2cc[nH]n2)CC(C)O1,test_scaffolds
O=C(C1CCOC1)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
CC(c1nc2ccccc2s1)N1CCN(C(=O)C2CCOC2)CC1,test_scaffolds
N#CC1(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)CCCCC1,test_scaffolds
Cc1cnn(CC(=O)N2CCN(c3ccc(Cl)cn3)CC2)c1,test_scaffolds
CC(C(=O)N1CCN(c2ccc(Cl)cn2)CC1)n1cccn1,test_scaffolds
Cc1cc(C)n(CC(=O)N2CCN(c3ccc(Cl)cn3)CC2)n1,test_scaffolds
Cc1cc(C2CCCN2C(=O)C2CC(c3ccccc3)C2)no1,test_scaffolds
Cc1nc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)cs1,test_scaffolds
NC(=O)CN(C(=O)C1CC(c2ccccc2)C1)C1CCCC1,test_scaffolds
O=C(Cc1ccccc1F)N1CCN(Cc2nc(C3CC3)no2)CC1,test_scaffolds
O=C(Cc1cccc(F)c1)N1CCN(Cc2nc(C3CC3)no2)CC1,test_scaffolds
Cc1cc(CN2CCN(c3ccc(Cl)cn3)CC2)no1,test_scaffolds
CCc1cc2c(=O)n(Cc3nc(C)no3)cnc2s1,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1cccc(C#Cc2ccccn2)c1,test_scaffolds
O=C(Nc1ccc(N2CCOCC2)cn1)C12CC3CC(CC(C3)C1)C2,test_scaffolds
C=CCN(CC=C)S(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
CCC(C)C(NS(=O)(=O)c1cccc2cc(C)cnc12)C(N)=O,test_scaffolds
Cc1cccc(CN2CCN(S(N)(=O)=O)CC2)c1,test_scaffolds
CC(C(=O)NCc1cccs1)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
CC1CN(C(=O)C(C(C)C)N2CC(C)OC(C)C2)CCO1,test_scaffolds
N#Cc1ccccc1CN1Cc2ccccc2CC1C(N)=O,test_scaffolds
NC(=O)C1Cc2ccccc2CN1Cc1nc2ccccc2s1,test_scaffolds
COc1ccc(F)cc1CN1Cc2ccccc2CC1C(N)=O,test_scaffolds
CCCNC(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(=O)[nH]c1,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)C1CC1c1ccco1)CC2,test_scaffolds
CC1(C)COCCN1C(=O)c1cc(Br)cs1,test_scaffolds
O=C(NC1CCCOc2ccc(F)cc21)c1cccc2c1OCCO2,test_scaffolds
O=C(c1cc(Br)cs1)N1CCOC2CCCC21,test_scaffolds
COc1ccc2c(c1)CN(C(=O)C1CC1c1ccco1)CC2,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3sccc3C3CC3)CC2)no1,test_scaffolds
O=C(c1sccc1C1CC1)N1CCN(c2nccs2)CC1,test_scaffolds
Cc1ccc(C2CC2C(=O)N2CCCC2c2ccncc2)cc1C,test_scaffolds
Cc1nc(CN2CCN(C(=O)C3CC3c3ccco3)CC2)cs1,test_scaffolds
CSc1nc(-c2ccco2)nc(C)c1C(=O)Nc1nc(C)cs1,test_scaffolds
O=C(c1ccco1)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
COc1ccccc1CC(=O)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
Cc1ccccc1CC(=O)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
O=C(c1ccsc1)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
CCCc1nc(CSc2nnc(C)s2)cs1,test_scaffolds
O=C(Cn1c(C2CC2)nc2ccccc21)Nc1nc2ccccc2s1,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CCCc3cccc(F)c32)cc1,test_scaffolds
COc1cc(C(=O)N2CCCc3cccc(F)c32)cc(OC)c1OC,test_scaffolds
N#Cc1ccc(C(=O)N2CCCc3cccc(F)c32)cc1,test_scaffolds
COc1ccc(C(=O)N2CCCc3cccc(F)c32)cc1OC,test_scaffolds
Cc1ccccc1CNC(=O)CSc1nc2cc(F)c(F)cc2[nH]1,test_scaffolds
CCC(C(=O)NCc1ccc(C(=O)N(C)C)cc1)c1ccccc1,test_scaffolds
COc1ccccc1C(=O)Nc1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
Cc1cccc(C(=O)Nc2ccc(NC(=O)NC3CC3)cc2)c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)c2cc3ccccc3s2)ccc1F,test_scaffolds
N#Cc1ccccc1N1CCN(Cc2cccc3cccnc23)CC1,test_scaffolds
Cc1csc(N2CCN(C(=O)c3sccc3C3CC3)CC2)n1,test_scaffolds
Cc1csc(N2CCN(C(=O)C3CC3c3ccco3)CC2)n1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1c(F)cccc1F,test_scaffolds
O=C(C1CC1c1ccco1)N1CCN(Cc2cscn2)CC1,test_scaffolds
CCc1nc(CN2CCN(C(=O)C3CC3c3ccco3)CC2)cs1,test_scaffolds
CCOC1CCCN(C(=O)Cn2ccc(=O)c3ccccc32)C1,test_scaffolds
CSc1ccc(C)c(C(=O)Oc2ccc(NC(C)=O)cc2)c1,test_scaffolds
Cc1nn(C)c(C)c1C(C)NC(=O)Cc1cccc(F)c1,test_scaffolds
COc1cccc(CC(=O)NC(C)c2c(C)nn(C)c2C)c1,test_scaffolds
COc1ccc(CCN2CCN(C(=O)c3cnns3)CC2)cc1,test_scaffolds
O=C(c1cc2ccccc2c(=O)[nH]1)N(Cc1ccsc1)C1CC1,test_scaffolds
O=C(c1csc(Cc2ccccc2)n1)N1CCN(C2CC2)CC1,test_scaffolds
CCCOC1CCCN(C(=O)Cc2cc3ccccc3[nH]c2=O)C1,test_scaffolds
CCCOC1CCCN(C(=O)c2cc(-c3csc(C)n3)c[nH]2)C1,test_scaffolds
Cc1nn(C)c(C)c1C(C)Nc1ccc2nnc(C(F)(F)F)n2n1,test_scaffolds
CCCOC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)C1,test_scaffolds
COc1ccc(-c2nc(CSc3nccn3C)co2)cc1,test_scaffolds
Cc1noc(C)c1CN1CCN(Cc2nnc(-c3ccco3)o2)CC1,test_scaffolds
NC(=O)C(c1ccccc1)N1CCC(OCCc2ccccc2)CC1,test_scaffolds
Cc1n[nH]cc1CNC(C(=O)N1CCCCC1)c1ccccc1,test_scaffolds
Cc1n[nH]cc1CNC(C(=O)N1CCC(C)CC1)c1ccccc1,test_scaffolds
NC(=O)CC1CCN(C(=O)NC2CC2c2cccc(F)c2)CC1,test_scaffolds
NC(=O)C1CCN(C(=O)NC2CC2c2cccc(F)c2)CC1,test_scaffolds
NC(=O)CC1CCN(C(=O)NC2CC2c2ccc(F)cc2)CC1,test_scaffolds
Cc1ccc(C2CC2NC(=O)N2CCC(C(N)=O)CC2)cc1C,test_scaffolds
CCc1cc(NC(=O)CNC(=O)OCc2ccccc2)[nH]n1,test_scaffolds
N#Cc1c(F)cccc1N1CCN(CC2CCCO2)CC1,test_scaffolds
O=C(Cc1ccc(F)cc1)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
O=C(c1cc2ccccc2s1)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
O=C(Nc1cnc2ccccc2c1)c1c[nH]nc1-c1ccccc1,test_scaffolds
Cn1c(CNC(=O)c2cccc3cn[nH]c23)nc2ccccc21,test_scaffolds
CC(C)CC(NC(=O)Cn1nc2ccccn2c1=O)c1ccccc1,test_scaffolds
CC(NC(=O)Cn1nc2ccccn2c1=O)c1ccc(Cl)cc1,test_scaffolds
O=C(CN1CCCCCC1=O)Nc1ccc(N2CCOCC2)cn1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)N2CCN(c3ccccc3)CC2)n1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)N2CCOC3CCCCC32)n1,test_scaffolds
Cn1c(C2CCCN2C(=O)CN2CCCC2=O)nc2ccccc21,test_scaffolds
CCN1CC(C(=O)N2CCCC2c2nc3ccccc3n2C)CC1=O,test_scaffolds
CCC(OC)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)NCC2(C(N)=O)CCOCC2)n1,test_scaffolds
CCc1nnnn1CC(=O)N1CCCC1c1ccc(OC)cc1,test_scaffolds
Cn1cc(CC(=O)N(CCC(N)=O)Cc2ccccc2)c2ccccc21,test_scaffolds
Cc1noc(C)c1CC(=O)NC1(c2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)N2CCC(CC(N)=O)CC2)n1,test_scaffolds
CC(Oc1ccc(F)c(F)c1)C(=O)N1CCC(CC(N)=O)CC1,test_scaffolds
O=C(N1CCCn2ncnc21)C1(c2cccc(F)c2)CCC1,test_scaffolds
O=C(N1CCCn2ncnc21)C1(c2ccc(F)cc2)CCC1,test_scaffolds
O=C1CCN(C(=O)C2(c3ccc4c(c3)OCO4)CCCCC2)CCN1,test_scaffolds
COc1ccc2c(c1)CCCC2CC(=O)N1CCNC(=O)CC1,test_scaffolds
Cc1cc(C)cc(C2(C(=O)N3CCNC(=O)CC3)CCC2)c1,test_scaffolds
CCCc1noc2nc(C3CC3)cc(C(=O)N3CCNC(=O)CC3)c12,test_scaffolds
CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CCNC(=O)CC3)c12,test_scaffolds
O=C1CCN(C(=O)c2cnn(Cc3ccccc3)c2C2CC2)CCN1,test_scaffolds
Cc1oc(C)c(C(=O)N2CCNC(=O)CC2)c1Br,test_scaffolds
O=C1CCN(C(=O)c2cn(-c3ccc4c(c3)OCCO4)nn2)CCN1,test_scaffolds
O=C1CCN(C(=O)C2(c3cccc(Cl)c3)CCC2)CCN1,test_scaffolds
Cc1cc(C(=O)N2CCNC(=O)CC2)c(C)n1C1CCCCC1,test_scaffolds
O=C1CCN(C(=O)COCc2nc3ccccc3s2)CCN1,test_scaffolds
CC(C)c1noc(CN2CCN(C(=O)C3CC3c3ccco3)CC2)n1,test_scaffolds
CC(C)(C)c1ncc(C(=O)N2CCN3CCCCC3C2)s1,test_scaffolds
CCOc1ccccc1C1=CCN(C(=O)c2ccc(=O)[nH]c2)CC1,test_scaffolds
CCC(CC)NC(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
COc1ccc(C(CN2CCOCC2)Nc2ncccc2C#N)cc1,test_scaffolds
COc1ccc(C(CN2CCOCC2)Nc2ccc(C#N)cn2)cc1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)on1,test_scaffolds
O=C1C(NCc2cccc3c2OCO3)CCN1Cc1ccccc1,test_scaffolds
CN(C)C(C(=O)N1CCN(c2cc(C#N)ccn2)CC1)c1ccccc1,test_scaffolds
CN(C)C(C(=O)N1CCN(c2ccc(C#N)cn2)CC1)c1ccccc1,test_scaffolds
Cc1csc(N2CCCN(C(=O)C3CC3c3cnn(C)c3)CC2)n1,test_scaffolds
Cc1c[nH]cc1C(=O)NCC(Cc1ccc(F)cc1)C(N)=O,test_scaffolds
CC(C(=O)NCC(Cc1ccc(F)cc1)C(N)=O)n1cccn1,test_scaffolds
NC(=O)C(CNC(=O)Cc1ccsc1)Cc1ccc(F)cc1,test_scaffolds
Cc1ccoc1C(=O)NCC(Cc1ccc(F)cc1)C(N)=O,test_scaffolds
Cn1cc(C2CC2C(=O)N2CCCN(c3nccs3)CC2)cn1,test_scaffolds
CCOc1ccc(C(=O)N2CCCC(N3CCNC3=O)C2)cn1,test_scaffolds
CC(C)Oc1ccc(C(=O)N2CCCC(N3CCNC3=O)C2)cn1,test_scaffolds
Cc1noc(CCCC(=O)N2CCCC(N3CCNC3=O)C2)n1,test_scaffolds
O=C(c1cc(C2CC2)[nH]n1)N1CCCC(N2CCNC2=O)C1,test_scaffolds
COc1ncccc1C(=O)N1CCCC(N2CCNC2=O)C1,test_scaffolds
Cn1cc(Cl)cc1C(=O)N1CCCC(N2CCNC2=O)C1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(N3CCNC3=O)C2)c(C)n1,test_scaffolds
O=C(NCc1noc(-c2ccsc2)n1)c1ccc[nH]c1=O,test_scaffolds
O=C(NC1CCN(Cc2ccccc2)C1=O)c1ccc[nH]c1=O,test_scaffolds
O=C(CCc1ccccn1)N1CCC(N2CCNC2=O)CC1,test_scaffolds
COc1cc2c(cc1OC)CCN(C(=O)CCc1ccccn1)CC2,test_scaffolds
CCOc1ccccc1C1CCN(C(=O)c2cnc(C)cn2)CC1,test_scaffolds
CC1CCCN(C(=O)CCc2nc(-c3cccs3)no2)CC1,test_scaffolds
CC1CCCN(C(=O)CCc2nc(-c3ccc(F)cc3)no2)CC1,test_scaffolds
Cc1cccc2nc(C(=O)N3CCCC(C)CC3)cn12,test_scaffolds
Cc1nc2ccccc2c(=O)n1CCCC(=O)N1CCCC(C)CC1,test_scaffolds
O=C(CCc1ccccn1)N1CCCC1c1ccc2c(c1)OCCO2,test_scaffolds
COc1ccnc(N2CCN(C(=O)CCc3ccccn3)CC2)n1,test_scaffolds
CCOc1ccccc1C1CCN(C(=O)c2c[nH]cc2C)CC1,test_scaffolds
CC(C)(C)c1nc(CN2CCN(c3ncccc3C#N)CC2)cs1,test_scaffolds
NC(=O)C(NC(=O)c1ccn(-c2ccccc2)n1)c1ccccc1,test_scaffolds
Cc1n[nH]c(C(=O)N2CCCC(C)CC2)c1Br,test_scaffolds
CCOc1ccccc1C1CCN(C(=O)c2nccnc2N)CC1,test_scaffolds
CS(=O)c1ccc(C(=O)N(C2CC2)C2CCc3ccccc32)cc1,test_scaffolds
CC(=O)N1CCN(C(=O)c2ccc(N(C)C3CCCCC3)cc2)CC1,test_scaffolds
CN(CC(=O)NCC1CCCO1)Cc1ccccc1C(F)(F)F,test_scaffolds
O=C(NCC1CC1)C1CCCN(C(=O)c2ccc(F)cc2)C1,test_scaffolds
Cc1ccc(-c2nnc3n2CCCCC3)cc1NC(=O)C1CCCO1,test_scaffolds
O=C(c1ccc(=O)[nH]c1)N1CCN(C(=O)c2cccc(Cl)c2)CC1,test_scaffolds
COCCN(C(=O)C1CC1C)c1nc2ccccc2s1,test_scaffolds
COCCN(C(=O)C1CCCO1)c1nc2ccccc2s1,test_scaffolds
COC(=O)c1ccc(CSc2cccc(OC)c2)o1,test_scaffolds
CC1(C)CN(C(=O)c2cnn(Cc3ccccc3Cl)c2)CCO1,test_scaffolds
O=C(Cn1nnc2ccccc21)NCCc1cccc2ccccc12,test_scaffolds
CC(=O)NC(C(=O)OC(C)c1nc(C)no1)C1CCCC1,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)N2CCC(c3ccccc3)C2)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)N2CCC(c3ccccc3)C2)cc1,test_scaffolds
CNC(=O)c1cccc(NC(=O)N2CCC(c3ccccc3)C2)c1,test_scaffolds
CS(=O)(=O)c1cccc(NC(=O)N2CCC(c3ccccc3)C2)c1,test_scaffolds
CNC(=O)c1cccc(NC(=O)N2CCC(c3ccccc3)C2)c1C,test_scaffolds
COc1ccc(C(N)=O)cc1NC(=O)N1CCC(c2ccccc2)C1,test_scaffolds
CCc1ccc(C(C)NC(=O)C(C)c2c(C)nn(C)c2C)cc1,test_scaffolds
Cc1nn(C)c(C)c1C(C)C(=O)N(C)C(C)c1ccc(Cl)cc1,test_scaffolds
CCC(c1ccccc1)N(CC)C(=O)C(C)c1c(C)nn(C)c1C,test_scaffolds
COc1ccc(C2(C(=O)N(C)CC(=O)N(C)C)CCCC2)cc1,test_scaffolds
Cn1cnnc1C1CCN(c2nccc(C(F)(F)F)n2)CC1,test_scaffolds
COC(=O)c1ccc(Cl)cc1OCC(=O)N1CCC(C)CC1,test_scaffolds
COc1ccc(C(C)N(C)C(=O)Cc2ccccc2OC)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)c2cccc3cn[nH]c23)cc1,test_scaffolds
C=CCN(CC=C)C(=O)c1cnc2ccccn2c1=O,test_scaffolds
COc1ccc2cc(COC(=O)C3CCCO3)ccc2c1,test_scaffolds
CC(C)CCN(CCC(C)C)C(=O)c1cnc2ccccn2c1=O,test_scaffolds
CC1CC1C(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
Cc1ccccc1CC(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
C=CCN(C(=O)CC1c2ccccc2C=CN1C(C)=O)c1ccccc1,test_scaffolds
C=CCN(C(=O)CCn1cnc2c(C)cccc2c1=O)c1ccccc1,test_scaffolds
COc1ccc(CN(C(=O)C2CCC2)C(C)C2CC2)cc1,test_scaffolds
CCCC1CCCN(C(=O)CCn2cccn2)CC1,test_scaffolds
NC(=O)c1cccnc1N1CCN(C(=O)Nc2ccccc2F)CC1,test_scaffolds
COc1ccc(C2CCCN2C(=O)CN2CCCC2=O)c(OC)c1,test_scaffolds
Cc1cccc(C)c1OCC(=O)N1CCC(CS(N)(=O)=O)CC1,test_scaffolds
O=C(C1CC(=O)N(c2ccccc2)C1)N1CCCC(n2cncn2)C1,test_scaffolds
O=C(N1CCCC(n2cncn2)C1)C12CC3CC(CC(C3)C1)C2,test_scaffolds
COC(=O)c1ccc(NC(=O)CCc2ccncc2)c(C)c1,test_scaffolds
O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1nccc2ccccc12,test_scaffolds
CCN(C)C(=O)c1cccc(C(=O)N2CCOc3ccccc3C2)c1,test_scaffolds
COC(=O)C1Cc2ccccc2N1C(=O)Cn1nc(C)c(Cl)c1C,test_scaffolds
COC(=O)C1Cc2ccccc2N1C(=O)C(C)OCC1CCCCO1,test_scaffolds
O=C(Nc1cc[nH]n1)c1ccc(OCC(F)(F)C(F)F)nc1,test_scaffolds
Cc1ccc(CCCCC(=O)N2CCCN(C(N)=O)CC2)cc1,test_scaffolds
O=C(Nc1ccc(OCC(F)(F)C(F)F)nc1)C1COCCO1,test_scaffolds
CC(C)Sc1ccc(Cl)cc1NC(=O)C1COCCO1,test_scaffolds
CN1C(=O)CCc2cc(NC(=O)COc3ccc(F)cc3F)ccc21,test_scaffolds
Cc1nc(-c2ccc(F)cc2)sc1C(C)NC(=O)c1c[nH]nn1,test_scaffolds
Cc1ccsc1C(=O)NC1CC(=O)N(Cc2ccccc2)C1,test_scaffolds
N#Cc1ccccc1OCC(=O)NC1CC(=O)N(Cc2ccccc2)C1,test_scaffolds
O=C(NC1CC(=O)N(Cc2ccccc2)C1)c1noc2c1CCCC2,test_scaffolds
CCOc1ccc(C2CCCN2C(=O)c2ccc(C(N)=O)cc2)cc1,test_scaffolds
CCn1cnnc1CNC(=O)c1ccc(-c2nc(C)cs2)cc1,test_scaffolds
Cc1c(NC(=O)NC(C)C2CC2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)Cc1ccc(F)cc1,test_scaffolds
COc1ccc(-c2nc(COC(=O)c3sccc3C)no2)cc1,test_scaffolds
C=CCN(CC=C)S(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
O=C(OCC(=O)N1CCCc2ccccc21)C1CCCc2ccccc21,test_scaffolds
CC(C1CC1)N(Cc1ccccc1)C(=O)c1cnn(-c2ccccc2)c1,test_scaffolds
O=C(C1CC=CCC1)N1CCCCC1c1ncc[nH]1,test_scaffolds
O=C(c1cc(-c2cccc(Cl)c2)no1)N1CCOC2CCCC21,test_scaffolds
CC(=O)N1CCN(C(=O)c2cc(C)ccc2-n2cccc2)CC1,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)N(Cc1ccccc1F)C1CC1,test_scaffolds
N#CC(C(=O)C1CC1c1ccccc1Br)c1ccccn1,test_scaffolds
CC(C)CC(=O)N1CCC(NC(=O)Nc2ccc3c(c2)CCO3)CC1,test_scaffolds
CC(NC(N)=O)C(=O)NCC1(c2c(F)cccc2F)CCCC1,test_scaffolds
C=CCn1c(C)nnc1SC(C)c1nc(C(C)C)no1,test_scaffolds
Brc1ccccc1SCc1cccnc1,test_scaffolds
CC(C)CC(NC(=O)Nc1ccccn1)C(=O)N1CCC(CO)CC1,test_scaffolds
CC(c1ccc(Cl)cc1)N(C)C(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
O=C(Nc1ccn(CCc2ccncc2)n1)c1c(F)cccc1F,test_scaffolds
O=C(Cn1cccn1)NCc1ccnc(OC2CCCCC2)c1,test_scaffolds
CC(C(=O)NCc1ccccc1Cn1ccnc1)N1CCOCC1,test_scaffolds
CCn1ncc(C(=O)NC(C)c2cc(C)sc2C)c1C(F)(F)F,test_scaffolds
O=C(NC1CCCOc2ccccc21)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
Cn1c(CNC(=O)C2(c3cccc(Cl)c3)CC2)nc2ccccc21,test_scaffolds
Cc1nccn1-c1cc(CNC(=O)c2c[nH]c(=O)[nH]2)ccn1,test_scaffolds
CC(CCC1CCCO1)NC(=O)c1ccc2[nH]nnc2c1,test_scaffolds
CN(C)C(=O)c1ccc(CNc2ccnc3c(F)ccc(F)c23)cc1,test_scaffolds
COC(=O)c1ccc(N2CCN(C3CCOC3=O)C(C)C2)cc1,test_scaffolds
N#Cc1ccc(NCC(=O)N2CCC(OC3CCCC3)CC2)cc1,test_scaffolds
Cc1nc2ccc(OC(F)(F)F)cc2cc1C(=O)N(C)CC(N)=O,test_scaffolds
COc1ccc(Br)c(NC(=O)NC(C)C2CCCO2)c1,test_scaffolds
O=C(NCc1ccccn1)N1CCCC1c1ccc[nH]1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)CCOc2cc(C)cc(C)c2)cc1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2cnn(-c3ccccc3)n2)CC1,test_scaffolds
Cc1cc(NC(=O)c2sccc2C)ccc1-n1cnnn1,test_scaffolds
CCNC(=O)CN1CCN(C2CC(C)OC2=O)CC1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)CCOc2ccccc2F)cc1,test_scaffolds
Cn1cc(C(=O)NC2CCN(C(=O)Cc3ccccc3O)CC2)cn1,test_scaffolds
Cc1cc(CN(C)C(=O)Nc2cnc3ccccc3c2)no1,test_scaffolds
COc1cc(CCC(=O)N2CCCCC2C2OCCO2)cc(OC)c1,test_scaffolds
CN(C(=O)c1cn(-c2ccc(C(F)(F)F)cn2)nn1)C1CCCC1,test_scaffolds
O=C(Cc1noc2ccccc12)NCCNC(=O)CC1CCCCC1,test_scaffolds
Cc1ccccc1C1CCN(C(=O)Cn2c(=O)cnc3ccccc32)C1,test_scaffolds
CCN(Cc1c(F)cccc1F)C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
O=C(NCc1ccc(F)c(Cl)c1)c1ccnc(-n2cncn2)c1,test_scaffolds
O=C(Nc1ccc(-n2cnnn2)cc1)N1CCC(n2cncn2)CC1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cc(NC(C)=O)ccc1F,test_scaffolds
O=C(Nc1cccc(-n2cccn2)c1)NC1c2ccccc2CC1O,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccc(OC)cc1Cl,test_scaffolds
COc1c(Cl)cc(NC(=O)NCc2c(C)noc2C)cc1Cl,test_scaffolds
COCCN(C)C(=O)Nc1cccc(-c2cccs2)c1,test_scaffolds
CSc1cc2c(cc1NC(=O)N1CCC(C)CC1)OCCO2,test_scaffolds
CSc1cc2c(cc1NC(=O)N1CCCC(C)C1)OCCO2,test_scaffolds
CSc1cc2c(cc1NC(=O)N1CCC(CO)CC1)OCCO2,test_scaffolds
Cc1csc(-c2ccc(NC(=O)NCC(=O)N3CCCC3)cc2)n1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1cccc(C(F)(F)F)n1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Nc3cccc(C(F)(F)F)n3)nc2n1,test_scaffolds
Cc1sc(NC(=O)C2CC2C)c(C(N)=O)c1-c1ccccc1,test_scaffolds
COc1cc(C(=O)N(C2CCCC2)C2CC2)cc(OC)c1OC,test_scaffolds
N#Cc1ccc(C(=O)N(C2CCCC2)C2CC2)cc1,test_scaffolds
O=C(COc1ccccc1F)N(C1CCCC1)C1CC1,test_scaffolds
Cc1cc(C)n2nc(C(=O)N(C3CCCC3)C3CC3)nc2n1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)N(C2CCCC2)C2CC2)cc1,test_scaffolds
Cc1cc(SCc2nnnn2-c2ccccc2)c2ccccc2n1,test_scaffolds
NC(=O)c1cccc(CCNC(=O)Nc2cc(F)ccc2F)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)N2CCCC(c3nc(C)no3)C2)cc1,test_scaffolds
COC(=O)N1CCCC(NC(=O)Nc2cccc(OC(F)F)c2)C1,test_scaffolds
COC(=O)N1CCCC(NC(=O)Nc2cc(NC(C)=O)ccc2C)C1,test_scaffolds
COC(=O)N1CCCC(NC(=O)Nc2ccc(OC)c(C)c2)C1,test_scaffolds
CCOCc1ccccc1NC(=O)NC1CCCN(C(=O)OC)C1,test_scaffolds
COC(=O)N1CCCC(NC(=O)Nc2nnc(C(F)F)s2)C1,test_scaffolds
CCc1nc(CCNC(=O)Nc2nnc(C(F)F)s2)cs1,test_scaffolds
CCc1nc(CCNC(=O)Nc2cccc(N3CCCC3)c2)cs1,test_scaffolds
Cc1c(NC(=O)NC2CCC(O)CC2)cccc1OC(F)F,test_scaffolds
Cc1c(NC(=O)NC(C)C2CCCO2)cccc1OC(F)F,test_scaffolds
Cn1c(=O)oc2ccc(NC(=O)NCCc3ccccn3)cc21,test_scaffolds
Cc1csc(-c2cccc(NC(=O)NCC3CCCO3)c2)n1,test_scaffolds
Cc1csc(-c2cccc(NC(=O)NCc3ccccn3)c2)n1,test_scaffolds
COc1ccc(-c2nc(CCNC(=O)N3CCC3)co2)cc1,test_scaffolds
O=C(NCCc1coc(-c2ccccc2)n1)N1CCC1,test_scaffolds
COC(=O)c1cnc(C=Cc2cnn(C(C)(C)C)c2)s1,test_scaffolds
CC(=O)Nc1cccc(C(C)NC(=O)Cc2cccc(C)c2)c1,test_scaffolds
CCn1cnnc1CNC(=O)C1(c2cccc(C)c2)CCCC1,test_scaffolds
Cc1csc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n1,test_scaffolds
CC1(C)COC2(CCN(C(=O)CCc3ccco3)CC2)OC1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1NC(=O)N(C)CC1CCCO1,test_scaffolds
COCCn1c(C)cc(C(=O)CSc2ccc(C)cn2)c1C,test_scaffolds
C=CCn1c(C)cc(C(=O)CSc2ccc(C)cn2)c1C,test_scaffolds
COCC(C)n1c(C)cc(C(=O)CSc2ccc(C)cn2)c1C,test_scaffolds
CCCn1c(C)cc(C(=O)CSc2ccc(C)cn2)c1C,test_scaffolds
Cc1ccc(SCC(=O)c2cc(C)n(C3CC3)c2C)nc1,test_scaffolds
CCn1c(C)cc(C(=O)CSc2ccc(C)cn2)c1C,test_scaffolds
Cc1ccc(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)nc1,test_scaffolds
Cc1ccc(SCc2nc(-c3ccsc3)no2)nc1,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)C1CCCO1,test_scaffolds
O=C(COc1ccc(Cl)cc1)N1CCC2(CC1)OCCO2,test_scaffolds
Cc1cnc(C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2CC2)cn1,test_scaffolds
CC(C)(C)c1csc(CNC(=O)c2ccc(-c3cnco3)cc2)n1,test_scaffolds
O=C1NCCN1C1CCN(c2snc3ccccc23)CC1,test_scaffolds
O=S(=O)(N1CCCC1)N1CCCC1c1ccc(Cl)cc1,test_scaffolds
CCC(NC(=O)NCc1cc(F)cc(F)c1)c1nc(C)cs1,test_scaffolds
O=C(NCc1nccs1)NCc1cc(F)ccc1F,test_scaffolds
CC(C)(C)c1csc(CNC(=O)NCc2nc(C3CC3)no2)n1,test_scaffolds
Cc1noc(C2CCCN(C(=O)NCC3CN4CCCC4CO3)C2)n1,test_scaffolds
Cc1ncc(CNC(=O)NCCc2nc(C(C)(C)C)cs2)s1,test_scaffolds
O=C(NCC(O)COc1ccccc1)c1sccc1C1CC1,test_scaffolds
Cc1nc2c(c(C)c1CC(=O)N(C)CC(F)(F)F)c(=O)[nH]n2C,test_scaffolds
COC(=O)N1CCCC(C(=O)NCc2cc(C)c(O)c(C)c2)C1,test_scaffolds
Cc1[nH]c2ccnn2c(=O)c1CC(=O)Nc1cc(C(C)(C)C)n[nH]1,test_scaffolds
O=C(CCNCC(F)(F)F)N1CCCC(n2cccn2)C1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)NCC(O)Cc2ccccc2)c1,test_scaffolds
CCOc1cccc(C(=O)NCC(O)Cc2ccccc2)c1,test_scaffolds
CCc1ccc(C(=O)NCC(O)Cc2ccccc2)o1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1c[nH]nc1-c1ccccc1,test_scaffolds
CNC(=O)c1cccc(NC(=O)N(C)CCc2ccccc2OC)c1,test_scaffolds
Cc1cccnc1CNC(=O)Nc1cc(N2CCOC2=O)ccc1F,test_scaffolds
Cc1ccnn1-c1cccc(NC(=O)NC2c3ccccc3CC2O)c1,test_scaffolds
Cc1noc(C)c1NC(=O)NCc1cc(F)ccc1F,test_scaffolds
Cc1noc(C)c1NC(=O)NC(CO)c1ccccc1,test_scaffolds
Cc1cc(Sc2ncccn2)ccc1NC(=O)N1CCCC(O)C1,test_scaffolds
Cc1cc(C)c(CNC(=O)NCc2ccc3ccccc3c2)c(=O)[nH]1,test_scaffolds
Cc1noc(-c2ccc(NCc3ccc(Cn4cccn4)cc3)nc2)n1,test_scaffolds
CCSc1cncc(N2CCC(NC(=O)C3CCCCC3)CC2)n1,test_scaffolds
CC1Cc2ccccc2N(C(=O)c2ccccc2-n2cnnn2)C1,test_scaffolds
CC(C)(C)c1csc(CCNC(=O)C2CCCN2C(=O)C2CC2)n1,test_scaffolds
Cc1ccn(CCCOc2ccc3c(c2)OCO3)c(=O)c1,test_scaffolds
Cc1ccn(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)c1,test_scaffolds
CCOc1cc2c(cc1NCc1c(C)noc1C)OC(C)C2,test_scaffolds
O=C(NS(=O)(=O)N1CCCc2ccccc21)c1ccco1,test_scaffolds
O=c1ccc(C(F)(F)F)cn1CCc1ccccc1,test_scaffolds
c1ccc(-c2nnn(CCCc3nc(-c4ccncc4)no3)n2)cc1,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(=O)n(CCc2ccccc2)c1,test_scaffolds
CC(Sc1ccccn1)C(=O)C(C#N)c1nc2ccccc2[nH]1,test_scaffolds
Cc1cc(N(C)CC(=O)N2CCCC2)n2ncnc2n1,test_scaffolds
O=c1c2cccnc2ncn1Cc1nc(-c2ccoc2)no1,test_scaffolds
O=c1ccn(C2CC2)c(SCc2nc3ccccc3s2)n1,test_scaffolds
NC(=O)CCN(Cc1ccccc1)C(=O)c1cc2c(s1)CCC2,test_scaffolds
O=C(NCc1nc(-c2ccc(F)cc2)n[nH]1)c1noc2c1CCCC2,test_scaffolds
N#CC1(C(=O)NCc2nc(-c3ccc(F)cc3)n[nH]2)CCCC1,test_scaffolds
O=C(COCc1ccccc1)NCc1nc(-c2ccc(F)cc2)n[nH]1,test_scaffolds
CC(=O)N1CCCN(C(=O)c2sc3sccc3c2Cl)CC1,test_scaffolds
CC(=O)N1CCC(CSc2n[nH]c(=O)n2C)CC1,test_scaffolds
OCc1ccc(Cl)c(NCc2nc(-c3ccoc3)no2)c1,test_scaffolds
O=C(NCc1nc(-c2ccco2)n[nH]1)c1ccc2[nH]cnc2c1,test_scaffolds
CNc1cc(N2CCCC2CNc2ncnc3c2cnn3C)ncn1,test_scaffolds
CN(CC1CCCN1c1cccnn1)c1cnc2ccccc2n1,test_scaffolds
CCC1CN(c2ncnc3ccsc23)CCN1CC(C)O,test_scaffolds
CC(C)c1nc2n(n1)CC(Nc1cnc3ccccc3n1)CC2,test_scaffolds
CN1CCN(C2CCN(c3ccnc(-c4ccccc4)n3)CC2)C1=O,test_scaffolds
FC(F)(F)c1ccnc(N2CCCCC2Cn2cccn2)n1,test_scaffolds
N#Cc1cccnc1N1CCCC1Cn1cccn1,test_scaffolds
c1cnn(CC2CCCN2c2ncnc3c2CCC3)c1,test_scaffolds
CCCCn1nnnc1CN(C)C1CCCN(c2cccnn2)C1,test_scaffolds
CCCCn1nnnc1CNC1CCCN(c2ccc(C)nn2)C1,test_scaffolds
Cc1ccc(N2CCCC(N(C)Cc3c(C)noc3C)C2)nn1,test_scaffolds
CCCCn1nnnc1CN(C)C1CCCN(c2ccc(C)nn2)C1,test_scaffolds
Nc1cc2c(nn1)CCN(C(=O)C1Cc3cc(Cl)ccc3O1)C2,test_scaffolds
CN(CC1CCCN1c1cccnn1)C(C(N)=O)c1ccc(F)cc1,test_scaffolds
COc1ccc2c(c1)OCC(C(=O)N1CCc3nnc(N)cc3C1)C2,test_scaffolds
CNc1cc2c(nn1)CCN(C(=O)c1cccc(-n3cccc3)c1)C2,test_scaffolds
CNc1cc2c(nn1)CCN(C(=O)C1Cc3cc(Cl)ccc3O1)C2,test_scaffolds
CNc1cc2c(nn1)CCN(C(=O)c1cc(F)cc3[nH]cnc13)C2,test_scaffolds
O=C(c1cc2ccccc2c(=O)[nH]1)N1CCCN(c2cccnn2)CC1,test_scaffolds
O=C(c1csc2c1CCCC2)N1CCCN(c2cccnn2)CC1,test_scaffolds
NC(=O)c1cccc(C(=O)N2CCCN(c3cccnn3)CC2)c1,test_scaffolds
CC(OCC1CCCCO1)C(=O)N1CCCN(c2cccnn2)CC1,test_scaffolds
Cc1ccc(N2CCCN(C(=O)c3cccc(C(N)=O)c3)CC2)nn1,test_scaffolds
O=C(NC1CCCCC1)N1CCN(C(=O)C2CCOCC2)CC1,test_scaffolds
O=C(Cc1cccc(F)c1)NCc1cccc(F)c1,test_scaffolds
COc1ccccc1CC(=O)NCc1cccc(F)c1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)CCOc2ccc(C)cc2C)cc1,test_scaffolds
CN(Cc1cccc2ccccc12)C(=O)C1CCOCC1,test_scaffolds
COc1ccccc1CC(=O)NCc1cccc(OC)c1OC,test_scaffolds
COc1cccc(CNC(=O)Cc2ccc(F)cc2)c1OC,test_scaffolds
O=C(C1CCOCC1)N(Cc1ccc(Cl)cc1)C1CC1,test_scaffolds
O=C(C1CCOCC1)N(Cc1ccccc1C(F)(F)F)C1CC1,test_scaffolds
CCC(NC(=O)Cc1ccccc1OC)c1cccc(Cl)c1,test_scaffolds
N#Cc1ccc(CNC(=O)Cc2c[nH]c3ccccc23)cc1,test_scaffolds
CC1CC1C(=O)N(C)Cc1cc(Br)ccc1F,test_scaffolds
Cc1ccc(NC(=O)NC2CCC(O)CC2)cc1OCC(F)F,test_scaffolds
Cc1ccc(NC(=O)NCc2c(C)noc2C)cc1OCC(F)F,test_scaffolds
O=C(NCCc1nccn1C(F)F)NC1c2ccccc2CC1O,test_scaffolds
CC(CC(=O)C(C#N)c1nc2ccccc2o1)c1ccccc1F,test_scaffolds
Cc1ccc(F)cc1NC(=O)N1CCC(C2OCCO2)CC1,test_scaffolds
CCc1ccc(NC(=O)N2CCC(C3OCCO3)CC2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)N1CCC(C2OCCO2)CC1,test_scaffolds
Cc1ccc(NC(=O)N2CCC(C3OCCO3)CC2)cc1F,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)N1CCC(C2OCCO2)CC1,test_scaffolds
Cc1ccc(NC(=O)N2CCC(C3OCCO3)CC2)c(F)c1,test_scaffolds
COc1ccc(NC(=O)N2CCC(C3OCCO3)CC2)cc1Cl,test_scaffolds
CCc1cccc(NC(=O)N2CCC(C3OCCO3)CC2)c1,test_scaffolds
O=C(Nc1cccc(OC(F)F)c1)N1CCC(C2OCCO2)CC1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)N2CCC(C3OCCO3)CC2)c1,test_scaffolds
CCn1nc(C)c(C(=O)N(C)CCCOc2ccc(F)cc2)c1C,test_scaffolds
CCn1cnnc1CNC(=O)C(OC1CCCC1)c1ccccc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)CCOc2cccc(C)c2C)cc1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccc(S(C)(=O)=O)cc2)c1C,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCC(Nc2cccnn2)CC1,test_scaffolds
CCc1nnsc1C(=O)N1CCC(Nc2cccnn2)CC1,test_scaffolds
O=C(C1CC(=O)N(C2CC2)C1)N1CCC(Nc2cccnn2)CC1,test_scaffolds
O=C(c1ccnc(-n2ccnc2)c1)N1CCC(Nc2cccnn2)CC1,test_scaffolds
Cn1ncc(C(=O)N2CCC(Nc3cccnn3)CC2)c1C1CC1,test_scaffolds
N#Cc1ccsc1C(=O)N1CCC(Nc2cccnn2)CC1,test_scaffolds
N#Cc1cccc(C(=O)N2CCN(CC(O)c3ccccc3)CC2)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)Cn2cnc3c(C)cccc3c2=O)cc1C,test_scaffolds
Cc1nnc2ccc(N3CCN(Cc4nc5ccccc5o4)CC3)nn12,test_scaffolds
O=C(c1cccc(F)c1F)N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
O=C(c1cscn1)N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
CC(C(=O)N1CCCN(Cc2nccn2C(C)C)CC1)n1cccn1,test_scaffolds
CCOc1ccnc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)n1,test_scaffolds
Cn1nc(C(=O)N2CCN(CC(O)C(C)(C)C)CC2)ccc1=O,test_scaffolds
COC(=O)c1nc2c(Br)cccc2o1,test_scaffolds
COc1ccc(F)cc1CN1CCN(CC(C)O)C(C)C1,test_scaffolds
CC(O)CN1CCN(Cc2cccc(F)c2)CC1C,test_scaffolds
CC(O)CN1CCN(C(C)c2nnc(-c3ccccc3)o2)CC1C,test_scaffolds
Cc1ccc(-c2nnc(C(C)N3CCN(CC(C)O)C(C)C3)o2)cc1,test_scaffolds
Cn1ccc(C(=O)N2CCN(CC(O)C(C)(C)C)CC2)cc1=O,test_scaffolds
Cc1cc(CN2CCN(CC(C)O)C(C)C2)on1,test_scaffolds
COc1ccc(-c2nnc(CN3CCN(CC(C)O)C(C)C3)o2)cc1,test_scaffolds
CC(O)CN1CCN(C(C(N)=O)c2ccc(F)cc2)CC1C,test_scaffolds
CC(O)CN1CCN(Cc2cnn(-c3ccccc3)n2)CC1C,test_scaffolds
Cc1ccc(CNC(=O)CN2CCN(CC(C)O)C(C)C2)s1,test_scaffolds
CCc1nnc2n1CCN(C(=O)CCOc1ccccc1C)C2,test_scaffolds
CCc1nnc2n1CCN(C(=O)CCOc1cc(C)ccc1C)C2,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1cn(-c3ccccc3)nn1)C2,test_scaffolds
CCc1nnc2n1CCN(C(=O)C1CSc3ccccc3O1)C2,test_scaffolds
CCCc1cc(C(=O)N2CCn3c(nnc3C(C)C)C2)[nH]n1,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)c1ccn[nH]1)C2,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)CC(C1CC1)C1CC1)C2,test_scaffolds
O=C(C1COc2ccccc2O1)N1CCCCC1Cn1cccn1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)N1CCCCC1Cn1cccn1,test_scaffolds
O=C(CCc1ccc2c(c1)OCO2)N1CCCCC1Cn1cccn1,test_scaffolds
O=C(c1cc(C2CC2)on1)N1CCCCC1Cn1cccn1,test_scaffolds
O=C(c1csc(-c2nc[nH]n2)n1)N1CCCCC1Cn1cccn1,test_scaffolds
Cc1cc(C)n(CC2CCCCN2C(=O)c2cc(C3CC3)on2)n1,test_scaffolds
Cc1cnn(CC2CCCCN2C(=O)C2COc3ccccc3O2)c1,test_scaffolds
Cc1cnn(CC2CCCCN2C(=O)c2cccc3ncccc23)c1,test_scaffolds
Cc1cnn(CC2CCCCN2C(=O)c2cc(C3CC3)on2)c1,test_scaffolds
CC(=O)N1CCCC1C(=O)N1CCCCC1Cn1cc(C)cn1,test_scaffolds
Cc1cnn(CC2CCCCN2C(=O)c2cc(-c3ccco3)[nH]n2)c1,test_scaffolds
Cc1cnn(CC2CCCCN2C(=O)Cn2ccc(=O)n(C)c2=O)c1,test_scaffolds
Cc1cnc(C(=O)N2CCCC2Cn2cccn2)cn1,test_scaffolds
O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCCC1Cn1cccn1,test_scaffolds
Cc1cc(C(=O)N2CCCC2Cn2cccn2)no1,test_scaffolds
Cc1noc(C)c1CCC(=O)N1CCCC1Cn1cccn1,test_scaffolds
O=C(CCc1ccco1)N1CCCC1Cn1cccn1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)N1CCCC1Cn1cccn1,test_scaffolds
COc1ccccc1CC(=O)NCc1ccc(OC(C)C)cc1,test_scaffolds
O=C1CC(C(=O)N2CCCC2Cn2cccn2)CN1Cc1ccco1,test_scaffolds
O=C(c1cnc2ccccn2c1=O)N1CCCC1Cn1cccn1,test_scaffolds
CC(=O)Nc1nc(C(=O)N2CCCC2Cn2cccn2)cs1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N2CCCC2Cn2cccn2)o1,test_scaffolds
O=C(N1CCCC1Cn1cccn1)C1(c2ccccc2)CCOCC1,test_scaffolds
O=C(COCC1CC1)N1CCCC1Cn1cccn1,test_scaffolds
O=C(c1cnc(-c2ccccc2)s1)N1CCCC1Cn1cccn1,test_scaffolds
Cc1ccccc1-c1cc(C(=O)N2CCCC2Cn2cccn2)[nH]n1,test_scaffolds
O=C(CN1CCCS1(=O)=O)N1CCCC1Cn1cccn1,test_scaffolds
O=C(c1ccc(NC2CC2)nc1)N1CCCC1Cn1cccn1,test_scaffolds
O=C(CCC(=O)N1CCN(C(=O)c2ccoc2)CC1)c1cccs1,test_scaffolds
C=CCn1cc(C(=O)N2CCCC2Cn2cccn2)c2ccccc21,test_scaffolds
Cn1cc(C2CC2C(=O)N2CCCC2Cn2cccn2)cn1,test_scaffolds
COCc1nc(C(=O)N2CCCC2Cn2cccn2)cs1,test_scaffolds
O=C(c1c[nH]c2cc(Cl)ccc12)N1CCCC1Cn1cccn1,test_scaffolds
O=C(c1csc(C2CC2)n1)N1CCCC1Cn1cccn1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2cnc(C)cn2)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2cn(C)c3ccccc23)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2ccc[nH]2)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2cc(Br)c[nH]2)c1,test_scaffolds
CC(c1ccco1)N(C)C(=O)c1cncc(Br)c1,test_scaffolds
CC(c1ccco1)N(C)C(=O)c1ccc(OCC2CCCO2)cc1,test_scaffolds
O=C(c1ccc(F)cc1F)N1CCN(CC(O)c2ccccc2)CC1,test_scaffolds
CCc1cc(NC(=O)Cc2nc(-c3ccsc3)oc2C)[nH]n1,test_scaffolds
CCOC1CCN(C(=O)Nc2cc(F)ccc2N2CCCCC2)CC1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(-c2ncon2)cc1,test_scaffolds
CCN(C)C(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
CCOc1cc(C(=O)N(C)CC)ccc1OCC(=O)N1CCCCC1,test_scaffolds
CCN(C)C(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
CCN(C)C(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,test_scaffolds
CCN(C)C(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
CC1CC1C(=O)N(Cc1ccc(C#N)cc1)C(C)C,test_scaffolds
COc1ccccc1CC(=O)N(Cc1ccc(C#N)cc1)C(C)C,test_scaffolds
CCN(C(=O)C1CC1C)C(C)c1ccc(C#N)cc1,test_scaffolds
CC1CN(C(=O)c2cccc3ccccc23)C(C)CO1,test_scaffolds
O=C(Nc1ccccc1C(=O)Nc1nc[nH]n1)c1cccs1,test_scaffolds
O=C(Nc1nc[nH]n1)c1sccc1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1c(C(=O)Nc2nc[nH]n2)oc2c(Cl)cccc12,test_scaffolds
O=C(NCc1ccc(Cl)cc1)NCc1ccc(-n2ccnc2)nc1,test_scaffolds
Cc1cccc(CNC(=O)NCc2cccc(C(N)=O)c2)c1,test_scaffolds
CCC(NC(=O)NCc1cccc(C(N)=O)c1)c1ccc(OC)cc1,test_scaffolds
NC(=O)c1cccc(CNC(=O)NCc2ccc(Cl)cc2)c1,test_scaffolds
NC(=O)c1cccc(CNC(=O)NCc2ccccc2Cl)c1,test_scaffolds
NC(=O)c1cccc(CNC(=O)N2CCc3ccccc3C2)c1,test_scaffolds
CC(NC(=O)NCc1cccc(C(N)=O)c1)c1ccccc1Cl,test_scaffolds
CCOC(=O)C1CCN(C(=O)NC(C)C2CCCO2)CC1,test_scaffolds
COc1ccc(CCC(=O)N2CCN(c3ncccn3)CC2)cc1F,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2c(C)[nH]c3ccccc23)c1,test_scaffolds
CCn1cc(C(=O)N2CCCC2Cn2cc(C)cn2)c2ccccc21,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2cc(-c3ccccc3)on2)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2cc(Cl)cn2C)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2cnc3ccccn3c2=O)c1,test_scaffolds
CC(=O)Nc1nc(C(=O)N2CCCC2Cn2cc(C)cn2)cs1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2ccc(S(N)(=O)=O)o2)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)COCC2CC2)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)CN2CCCS2(=O)=O)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2c[nH]c3ncccc23)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2ccc(NC3CC3)nc2)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)C(C)OCC2CC2)c1,test_scaffolds
COCc1nc(C(=O)N2CCCC2Cn2cc(C)cn2)cs1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)CCc2cscn2)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2c[nH]c3cc(Cl)ccc23)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2cccn3ccnc23)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2ccc(N3CCCC3)nc2)c1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)c2cnccn2)n1,test_scaffolds
Cc1cnc(C(=O)N2CCCC2Cn2nc(C)cc2C)cn1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)c2cc(C)on2)n1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)CCc2c(C)noc2C)n1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)CCc2ccco2)n1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)c2cc(Cl)c[nH]2)n1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)c2c(C)[nH]c3ccccc23)n1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)N1CCCC(C(F)(F)F)C1,test_scaffolds
CCc1ccc(C(=O)N2CCCC2Cn2nc(C)cc2C)o1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)COCC2CC2)n1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)CN2CCCS2(=O)=O)n1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)c2c[nH]c3ncccc23)n1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)c2ccc(NC3CC3)nc2)n1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)C(C)OCC2CC2)n1,test_scaffolds
COCc1nc(C(=O)N2CCCC2Cn2nc(C)cc2C)cs1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)c2cccc3c2OCCO3)n1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)c2cccn3ccnc23)n1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)c2cnc(C3CC3)s2)n1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCCC1c1c(C)nn(C)c1C,test_scaffolds
CCc1nnsc1C(=O)N1CCCC1c1c(C)nn(C)c1C,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)Cc3ccc4c(c3)CCO4)C2)n1,test_scaffolds
COCc1ccccc1C(=O)N1CCCC(n2nc(C)cc2C)C1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)c3cccc(CC#N)c3)C2)n1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)c3csc(-c4ccco4)n3)C2)c1,test_scaffolds
CC(O)CN1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1,test_scaffolds
CC(O)CN1CCN(C(=O)Cc2ccc3ccccc3c2)CC1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)N1CCN(CC(C)O)CC1,test_scaffolds
Cc1cccc(C(=O)N2CCN(CC(C)O)CC2)c1-n1cccc1,test_scaffolds
COc1ccc2c(ccn2CC(=O)N2CCN(CC(C)O)CC2)c1,test_scaffolds
Cc1cnn(-c2ccc(C(=O)N3CCN(CC(C)O)CC3)cc2)c1,test_scaffolds
CC(O)CN1CCN(C(=O)CCCc2ccc(Cl)cc2)CC1,test_scaffolds
CCc1nc(CC(=O)N2CCN(CC(C)O)CC2)cs1,test_scaffolds
COc1ccc2c(c1)CCCC2CC(=O)N1CCN(CC(C)O)CC1,test_scaffolds
Cc1cn(CC(=O)N2CCN(CC(C)O)CC2)c2ccccc12,test_scaffolds
CC(O)CN1CCN(C(=O)C2CSc3ccccc3O2)CC1,test_scaffolds
Cc1ccc(-n2cccc2)c(C(=O)N2CCN(CC(C)O)CC2)c1,test_scaffolds
CC(O)CN1CCN(C(=O)c2cnc(-c3ccccn3)s2)CC1,test_scaffolds
CC(O)CN1CCN(C(=O)c2ccc(-n3cccn3)c(F)c2)CC1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2cccc(COC)c2)CC1,test_scaffolds
Cc1ccc(N2CCCN(C(=O)c3cnc[nH]3)CC2)nn1,test_scaffolds
CC(C)c1nc2n(n1)CC(NCc1ccc(C#N)cc1F)CC2,test_scaffolds
CCc1nnc2n1CCN(C(=O)c1ccc3[nH]cnc3c1)C2,test_scaffolds
Cc1nnc2n1CCN(CCOC1CCCCC1C)C2,test_scaffolds
CC(C)c1nnc2n1CCN(CC(=O)Nc1sccc1C#N)C2,test_scaffolds
CC(C)c1nnc2n1CCN(CCC(=O)N1CCOCC1)C2,test_scaffolds
CC(C)c1nnc2n1CCN(CCc1cccs1)C2,test_scaffolds
O=C(Cc1cn2ccsc2n1)N1CCCCC1Cn1cccn1,test_scaffolds
Cc1cnn(CC2CCCCN2C(=O)c2ccc(N(C)C)nn2)c1,test_scaffolds
Cc1cnn(CC2CCCCN2C(=O)Cc2cn3ccsc3n2)c1,test_scaffolds
CCc1cccc2c(C(=O)N3CCCC3Cn3cccn3)c[nH]c12,test_scaffolds
Cc1nc(-c2nc[nH]n2)sc1C(=O)N1CCCC1Cn1cccn1,test_scaffolds
O=C(CCCn1cncn1)N1CCCC1Cn1cccn1,test_scaffolds
O=C(Cc1cn2ccsc2n1)N1CCCC1Cn1cccn1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)CCCn2cncn2)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2nccnc2N)c1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)Cc2cn3ccsc3n2)c1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)c2nccnc2N)n1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)Cc2cn3ccsc3n2)n1,test_scaffolds
COc1ccc(OC)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1,test_scaffolds
O=C(COc1ccc(F)cc1F)N(C1CCCC1)C1CC1,test_scaffolds
COc1cccc(C(=O)N(C2CCCC2)C2CC2)c1OC,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CN1CC(C)OCC1C,test_scaffolds
O=C(NCc1ccco1)C1CCCN1C(=O)C1CCOCC1,test_scaffolds
Cc1cnc(C(=O)N2CCCC2C(=O)NCc2ccco2)cn1,test_scaffolds
CC1CN(CC(=O)N2CC(C)OC(C)C2)C(C)CO1,test_scaffolds
CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)C2CCC2)CC1,test_scaffolds
COC(=O)c1ccc(CN(C)C(=O)C2CC2C)cc1,test_scaffolds
COC(=O)c1ccc(CN(C)C(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
COC(=O)c1ccc(CN(C)C(=O)Cc2cccc(F)c2)cc1,test_scaffolds
NC(=O)CCN(Cc1ccccc1)C(=O)NCc1ccccc1,test_scaffolds
Cc1cc(NC(=O)c2cc(Cl)c3c(c2)OCO3)n(C)n1,test_scaffolds
Cc1cc(NC(=O)c2cccc(S(=O)(=O)NC3CC3)c2)n(C)n1,test_scaffolds
CN(CC1CC1)C(=O)c1cnc(Cc2ccc(F)cc2)s1,test_scaffolds
CC(NC(=O)C1CCC1)C(=O)NCCCn1cccn1,test_scaffolds
Cc1nc2n(n1)CC(Nc1nc3ccccc3nc1C)CC2,test_scaffolds
Cc1nc2n(n1)CC(Nc1ncnc3c1cnn3C)CC2,test_scaffolds
Cc1nc2n(n1)CC(Nc1cnc3ccccc3n1)CC2,test_scaffolds
Cc1cnn(CC(C)NCc2cnc(-c3ccccc3)nc2)c1,test_scaffolds
CCCCn1nnnc1CN1CCCCC1Cn1cccn1,test_scaffolds
O=C1OCCC1N1CCCCC1Cn1cncn1,test_scaffolds
Cn1c(CN2CCCCC2Cn2cncn2)nc2cc(Cl)ccc21,test_scaffolds
Cn1c(CN2CCCCC2Cn2cncn2)nnc1C1CC1,test_scaffolds
CCn1c(CN2CCCCC2Cn2cncn2)nc2cc(F)ccc21,test_scaffolds
CCN1CCN(C(=O)C(C)N2CCOC(Cn3cncn3)C2)CC1,test_scaffolds
COCCc1noc(CN2CCCC2c2c(C)nn(C)c2C)n1,test_scaffolds
O=C(NCc1cn2ccsc2n1)N1CCOCC1,test_scaffolds
Cc1cnn(C2CN(Cc3ccc(F)c4cccnc34)C2)c1,test_scaffolds
Cc1cnn(C2CN(CCCS(=O)(=O)c3ccccc3)C2)c1,test_scaffolds
Cc1cnn(C2CN(CCCS(=O)(=O)c3ccc(F)cc3)C2)c1,test_scaffolds
CC(O)CN1CCN(C(C(=O)N(C)C)c2ccccc2)CC1,test_scaffolds
CC(O)CN1CCN(Cc2cnn(-c3ccccc3)n2)CC1,test_scaffolds
CC(O)CN1CCN(Cc2nc(-c3cccnc3)no2)CC1C,test_scaffolds
CCc1nnc2n1CCN(Cc1nc3ccccc3nc1C)C2,test_scaffolds
Cc1nc2ccccc2nc1CN1CCn2c(nnc2C(C)C)C1,test_scaffolds
c1ccc(CCSc2nncn2-c2ccccc2)cc1,test_scaffolds
CCOc1ccc2nc(NC(=O)CCC3CCCO3)sc2c1,test_scaffolds
Cc1cc(C)c2nc(NC(=O)CCC3CCCO3)sc2c1,test_scaffolds
Cc1nc(C(=O)OCC2CC=CCC2)ccc1C#N,test_scaffolds
CCN1CC(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)CC1=O,test_scaffolds
Cc1nc(C(=O)OCC2CC=CCC2C)ccc1C#N,test_scaffolds
Cc1cccc(-c2nc(CN3CCOC(Cn4cncn4)C3)no2)c1,test_scaffolds
Fc1cc(CN2CC(n3cccn3)C2)c2ncccc2c1,test_scaffolds
CC(=O)c1ccc(OCC(=O)NCc2cccs2)cc1F,test_scaffolds
CCN1CC(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)CC1=O,test_scaffolds
O=C(COc1cc(F)ccc1F)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
O=C(COc1cc(F)ccc1F)Nc1cccc(-n2cnnc2)c1,test_scaffolds
CC1CC(C)n2nccc2N1C(=O)Cc1coc(-c2cccs2)n1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)COc2cc(F)ccc2F)nc1,test_scaffolds
CCOC(=O)c1ccccc1N(C)C(=O)CCc1c(C)noc1C,test_scaffolds
O=C(Cc1coc(-c2cccs2)n1)NCC(=O)Nc1cn[nH]c1,test_scaffolds
COc1ccsc1C(=O)N1CCCC(n2nc(C)cc2C)C1,test_scaffolds
CC(=O)Nc1cc(Cl)ccc1NC(=O)CCCNC(=O)C1CC1,test_scaffolds
CC(=O)Nc1cc(Cl)ccc1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
O=C(NCC(C1CCOC1)N1CCOCC1)N1Cc2ccccc2C1,test_scaffolds
CCOc1ccc(CNC(=O)NC(C)c2nccs2)cc1OC,test_scaffolds
Cc1ccc(CNC(=O)N2Cc3ccccc3C2)cn1,test_scaffolds
CCN(CC)C(=O)CCNC(=O)N1Cc2ccccc2C1,test_scaffolds
CCOc1ccc(CNC(=O)NCc2ccnc(C)n2)cc1F,test_scaffolds
CC(C)Oc1ccc(C(C)NC(=O)NC(C)c2nccs2)cc1,test_scaffolds
CCS(=O)(=O)N(C)CCCNC(=O)N1Cc2ccccc2C1,test_scaffolds
Cc1occc1CNC(=O)N1Cc2ccccc2C1,test_scaffolds
CCCCOCCNC(=O)N1Cc2ccccc2C1,test_scaffolds
CC(C)CNC(=O)CNC(=O)N1Cc2ccccc2C1,test_scaffolds
C#CCNC(=O)CCNC(=O)N1Cc2ccccc2C1,test_scaffolds
Cc1noc(CCNC(=O)N2Cc3ccccc3C2)n1,test_scaffolds
CC(NC(=O)NCc1cccc(COC(C)(C)C)c1)c1nccs1,test_scaffolds
Cc1cnn(CCCNC(=O)N2Cc3ccccc3C2)c1,test_scaffolds
CC(NC(=O)NCCNc1cccc(F)c1C#N)c1nccs1,test_scaffolds
COC(=O)c1cccn2cc(CSc3nc(C)cc(N)n3)nc12,test_scaffolds
COC(=O)c1cccn2cc(CSc3ccccn3)nc12,test_scaffolds
CCN1CC(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)CC1=O,test_scaffolds
CCc1nn(CC(O)c2ccccc2Cl)c(=O)c(C#N)c1CC,test_scaffolds
N#Cc1ccc(OCC(O)CN2CCn3c(nnc3C3CC3)C2)cc1,test_scaffolds
Cc1nc(-c2ccc(CC(=O)N(C)CCC#N)cc2)cs1,test_scaffolds
Cc1cc(C)n(C2CN(Cc3cc(F)cc4cccnc34)C2)n1,test_scaffolds
Cc1cc(C)n(C2CN(Cc3cccc4cccnc34)C2)n1,test_scaffolds
Cc1cc(C)n(C2CN(Cc3coc(-c4ccccc4Cl)n3)C2)n1,test_scaffolds
Cc1cc(C)n(C2CN(CCCOc3ccc(C#N)cc3)C2)n1,test_scaffolds
CCC(O)CN1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1,test_scaffolds
CCC(O)CN1CCN(C(=O)Cc2cn3ccccc3n2)CC1,test_scaffolds
CCC(O)CN1CCN(C(=O)c2ccn(C)c(=O)c2)CC1,test_scaffolds
CCC(O)CN1CCN(C(=O)c2ccc(-n3cnnc3)cc2)CC1,test_scaffolds
CSc1nnnn1-c1cccc(NC(=O)Cc2ccc(F)cc2)c1,test_scaffolds
COC1CCN(C(=O)c2cncn2-c2ccc(F)cc2)CC1,test_scaffolds
COC1CCN(C(=O)c2sc(-c3ccccn3)nc2C)CC1,test_scaffolds
CC1CC1C(=O)Nc1cccc(N2CCOC2=O)c1,test_scaffolds
CCC(O)CN1CCN(C(=O)c2ccc(-n3cc(C)cn3)cc2)CC1,test_scaffolds
CCOCC(O)CN1CCN(C(=O)CC2C=CCC2)CC1,test_scaffolds
CCOCC(O)CN1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
CCOCC(O)CN1CCN(C(=O)c2ccnc(N(C)C)c2)CC1,test_scaffolds
CCOCC(O)CN1CCN(C(=O)c2c(C)oc(C)c2C)CC1,test_scaffolds
Cc1cnn(C(C)C(C)NCc2cnc(-c3ccccc3)nc2)c1,test_scaffolds
Cc1nc(CNC(=O)c2cc3ccccc3oc2=O)n[nH]1,test_scaffolds
Cc1c(C(=O)NCc2nncn2C2CC2)cnn1-c1ccc(F)cc1,test_scaffolds
CCCCn1nnnc1Cn1nc(C#N)c2cc(Cl)ccc21,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccc(Cl)c(Cl)c1O,test_scaffolds
CC(=O)c1ccc(NC(=O)NC2CCN(c3ccccc3)C2)cc1,test_scaffolds
O=C(NC1CCN(c2ccccc2)C1)NC1CCCCNC1=O,test_scaffolds
CNC(=O)c1cccc(NC(=O)NCCOc2ccc(F)cc2F)c1,test_scaffolds
CNC(=O)c1cccc(NC(=O)NC2CCN(c3ccccc3)C2)c1,test_scaffolds
COC(C)(C(=O)Nc1ccc(-c2nnco2)cc1)c1ccccc1,test_scaffolds
COC(C)(C(=O)NCc1cccc(NC(C)=O)c1)c1ccccc1,test_scaffolds
CC(C)(C)c1ncc(NC(=O)C2CCCN2C(=O)C2CCCC2)cn1,test_scaffolds
O=C(NCCn1c(=O)oc2ccccc21)C1(c2ccc(F)cc2)CC1,test_scaffolds
Cc1nn2cccnc2c1C(=O)NCCOc1ccc(F)c(F)c1,test_scaffolds
COc1cccc(C(=O)Nc2cc(F)ccc2-n2cccn2)c1OC,test_scaffolds
O=C(NC1CCN(c2ccccc2)C1)c1ccc(-c2ccco2)[nH]c1=O,test_scaffolds
O=C(Nc1ccc(S(=O)(=O)C2CCCC2)cc1)C1CC1,test_scaffolds
O=C(CCc1cscn1)Nc1cnn(-c2ccccc2Cl)c1,test_scaffolds
CC(NC(=O)COCC1CC1)c1nc(C(C)(C)C)cs1,test_scaffolds
CC(NC(=O)C1CC(=O)N(CC2CC2)C1)c1nc(C(C)(C)C)cs1,test_scaffolds
O=C(NC1CCc2ccc(F)cc21)C1CCN(c2cnccn2)CC1,test_scaffolds
CC(=O)N1CCc2cc(C(=O)NC3CCc4ccc(F)cc43)ccc21,test_scaffolds
Cc1cnc(C(=O)NC2CCN(c3ccc(F)cc3F)C2)cn1,test_scaffolds
COc1ccc(NC(=O)c2ccc3cc[nH]c3c2)c(C(=O)NC2CC2)c1,test_scaffolds
N#Cc1c(F)cccc1Oc1ccc(C(=O)N2CCOCC2)cc1,test_scaffolds
O=C(c1cc(Br)cc2ccccc12)N1CCOCC1,test_scaffolds
CC(C)COc1ccc(CC(=O)NCc2nccs2)cc1,test_scaffolds
Cc1noc(CCCNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)n1,test_scaffolds
Cc1noc(CCCNC(=O)c2ccc(N3CCOCC3)c(F)c2)n1,test_scaffolds
Cc1c(C2CC2)n[nH]c1NC(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
Cc1ccccc1C1CCN(C(=O)c2cccc(C(N)=O)c2)CC1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)Nc1cc(F)ccc1-n1cccn1,test_scaffolds
O=C(Nc1cnn(-c2ccccc2Cl)c1)c1cn[nH]n1,test_scaffolds
O=C(CCCN1CCOC1=O)Nc1cnn(-c2ccccc2Cl)c1,test_scaffolds
Cc1cn(-c2ccccc2)nc1NC(=O)CCCNC(=O)C1CC1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2nn(-c3ccccc3)cc2C)nc1,test_scaffolds
Cc1nn(C)c(NC(=O)c2ccc(N3CCCC3)nc2)c1C,test_scaffolds
Cc1nc(-c2ccc(OCC(=O)NC3CCOCC3)cc2)cs1,test_scaffolds
CCN(CC)S(=O)(=O)CCNC(=O)N1Cc2ccccc2C1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)c1ccc(N2CCCC2)c(F)c1,test_scaffolds
O=C(CCC(=O)N1CCOc2ccccc21)Nc1cccc2[nH]ccc12,test_scaffolds
CCN(C)c1ccccc1CNC(=O)Cc1cccc(O)c1,test_scaffolds
Cc1cn(-c2ccccc2)nc1NC(=O)COCC1CCCO1,test_scaffolds
Cc1noc(C)c1NC(=O)NCc1ccc(Br)cc1,test_scaffolds
COc1ccc(OC(C)C)c(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
CC(C)NC(=O)NC(C)c1nc(-c2ccccc2)cs1,test_scaffolds
C=CCNC(=O)NC(C)c1nc(-c2ccccc2)cs1,test_scaffolds
O=C(c1ccc(-c2ncon2)cc1)N1CCSc2ccccc21,test_scaffolds
O=C(Cc1cccc(OC(F)F)c1)Nc1ccc(-c2nnco2)cc1,test_scaffolds
CS(=O)(=O)NCCSc1nnc(N2CCOCC2)n1C1CC1,test_scaffolds
CN(C)c1ncccc1NC(=O)c1sccc1SC(F)F,test_scaffolds
CC1CC(C)n2nccc2N1C(=O)c1cnn(-c2ccccc2)c1,test_scaffolds
COc1cccc(COC(C)C(=O)N2c3ccnn3C(C)CC2C)c1,test_scaffolds
COc1cc(Br)cc(C)c1NC(=O)C1COCCO1,test_scaffolds
CN(Cc1cccc(C(N)=O)c1)C(=O)Cc1cccc(OC(F)F)c1,test_scaffolds
COc1ccc(NC(C)=O)c(NC(=O)c2ccnc3ccccc23)c1,test_scaffolds
O=C(CN1CCCCCC1=O)Nc1sccc1C(=O)NC1CC1,test_scaffolds
CN(Cc1ccc(F)cc1Cl)C(=O)C1CCCN1C(=O)C1CC1,test_scaffolds
COc1cccc(C(=O)NC2(c3ccc(F)cc3)CCOCC2)c1,test_scaffolds
CC(=O)NC(C(=O)NC(C)c1nc(-c2ccccc2)cs1)C(C)C,test_scaffolds
COC(=O)CCC(=O)NC(C)c1nc(-c2ccccc2)cs1,test_scaffolds
CCc1nc(COC(=O)C2CCCN(S(C)(=O)=O)C2)cs1,test_scaffolds
C#CCOc1ccccc1OC(=O)c1ccc(CNC(C)=O)cc1,test_scaffolds
O=C(Nc1cc[nH]n1)C1CCCN(S(=O)(=O)Cc2ccccc2)C1,test_scaffolds
Cc1cc(C)c(C)c(OCCC(=O)N2CCCN(C(N)=O)CC2)c1,test_scaffolds
Cn1cnnc1-c1cccc(NC(=O)CCOc2ccccc2F)c1,test_scaffolds
COCc1cccc(C(=O)NC(C)Cc2cccs2)c1,test_scaffolds
CC(Cc1cccs1)NC(=O)CN1C(=O)CSc2ccccc21,test_scaffolds
CC(Cc1cccs1)NC(=O)C1CCOCC1,test_scaffolds
CCOc1cc(C(=O)NC(C)Cc2cccs2)ccc1OC,test_scaffolds
COCCN(Cc1ccco1)C(=O)Cn1cnnn1,test_scaffolds
O=C(C1CC(=O)N(c2ccc(F)cc2F)C1)N1CCC1,test_scaffolds
O=C(c1cnn(-c2cccc(C(F)(F)F)c2)c1C1CC1)N1CCC1,test_scaffolds
COc1ccc(OC)c(N2CC(C(=O)N3CCC3)CC2=O)c1,test_scaffolds
CCCCc1ccc(N2CC(C(=O)N3CCC3)CC2=O)cc1,test_scaffolds
O=C(C1CC(=O)N(c2ccccc2Br)C1)N1CCC1,test_scaffolds
Cc1ccc(-n2ncc(C(=O)N3CCC3)c2C2CC2)cc1Cl,test_scaffolds
Cc1nn(-c2ccc(C(=O)N3CCC3)cc2)c(C)c1Br,test_scaffolds
CNC(=O)c1ccc(NC(=O)CN2CCN(C(=O)C(C)C)CC2)cc1,test_scaffolds
CNC(=O)c1cccc(NC(=O)CN2CCN(C(=O)C(C)C)CC2)c1,test_scaffolds
O=C(CCn1cncn1)Nc1c(F)cccc1Oc1ccccc1,test_scaffolds
O=C(CNC(=O)C1CC1)Nc1c(F)cccc1Oc1ccccc1,test_scaffolds
Cc1cc(C)cc(C(C)NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1,test_scaffolds
CCOC(=O)c1sc2ccsc2c1CNC(=O)Cn1cccn1,test_scaffolds
CCOC(=O)c1sc2ccsc2c1CNC(=O)c1cnn[nH]1,test_scaffolds
Cc1cnccc1NC(=O)c1ccn(-c2ccccc2F)n1,test_scaffolds
COc1ccc2[nH]cc(CC(=O)Nc3ccncc3C)c2c1,test_scaffolds
Cc1cc(C)cc(C(C)NC(=O)NCc2cccc(C(N)=O)c2)c1,test_scaffolds
Cc1cc(C)cc(C(C)NC(=O)NC(C(N)=O)c2ccccc2)c1,test_scaffolds
CN(Cc1ccc(F)cc1Cl)C(=O)COCC1CCCO1,test_scaffolds
Cc1nccn1-c1ccc(F)cc1CNC(=O)c1ccc(=O)[nH]c1,test_scaffolds
Cc1nccn1-c1ccc(F)cc1CNC(=O)C1CCCO1,test_scaffolds
CCc1nnc(NC(=O)NCc2nnc3n2CCCC3)s1,test_scaffolds
Cc1noc(OCc2nc(-c3ccco3)oc2C)n1,test_scaffolds
CC(C)(C)c1noc(OCC(=O)NCc2ccco2)n1,test_scaffolds
Cc1cc(C(=O)NCCC(=O)N2CCCC2)cc(C)c1OC(F)F,test_scaffolds
O=C(CCc1cccnc1)Nc1cc(F)ccc1OCC1CCCO1,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1cc(F)ccc1OCC1CCCO1,test_scaffolds
N#Cc1ccc(C(=O)Nc2ccc3c(c2)N(S(N)(=O)=O)CC3)nc1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(NC(=O)c2ccc(C#N)cn2)cc1,test_scaffolds
O=C(c1ncoc1-c1cccs1)N1CCCC1c1ccccn1,test_scaffolds
O=C(Cn1nnc2ccccc21)NCCCc1c[nH]c2ccccc12,test_scaffolds
CCOC(=O)Nc1ccc(OC(=O)c2cccc(C(N)=O)c2)cc1,test_scaffolds
CCc1nc(CNC(=O)c2nccc3ccccc23)cs1,test_scaffolds
CC(C)(C)c1ccc(S(=O)(=O)CCNC(=O)c2ccoc2)cc1,test_scaffolds
NC(=O)C1c2ccccc2CCN1C(=O)CCn1ccc2ccccc21,test_scaffolds
Cc1nc(C(C)NC(=O)NC2CCc3ccc(F)cc32)cs1,test_scaffolds
COc1cc(Cl)ccc1CNC(=O)COCC1CCCO1,test_scaffolds
CCc1nc(CNC(=O)Nc2ccc(N3CCCC3=O)cc2)cs1,test_scaffolds
O=C(Nc1cc(F)ccc1OCC1CCCO1)N1CCCC(O)C1,test_scaffolds
CCC(C)(NC(=O)NCc1ccc(-n2ccnc2)nc1)c1ccccc1,test_scaffolds
O=C1CCCN1CCCn1nnc(-c2ccccc2)n1,test_scaffolds
O=C(CNC1(c2ccc(F)cc2)CCOCC1)NCc1cccs1,test_scaffolds
Cc1cc(NC(=O)CNC2(c3ccc(F)cc3)CCOCC2)no1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)NCC(O)c2ccccc2F)cc1,test_scaffolds
COc1ccc(OC)c(C(C)NC(=O)NCc2cccc(F)c2)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(F)c2)cc1OC,test_scaffolds
COc1ccc(OCCNc2ncccc2C(F)(F)F)cc1,test_scaffolds
CC(CC#N)Sc1ccccc1NC(=O)CSc1n[nH]c(N)n1,test_scaffolds
c1cc(-c2nc(CSc3nnnn3CC3CCCO3)cs2)co1,test_scaffolds
Cc1c(NC(=O)CC2CCCc3ccccc32)cccc1C(N)=O,test_scaffolds
COc1ccc(C(N)=O)cc1NC(=O)CC1CCCc2ccccc21,test_scaffolds
Cc1cccc(CC(=O)Nc2cc(-n3nnnc3C)ccc2F)c1,test_scaffolds
COC(C(=O)Nc1cc(-n2nnnc2C)ccc1F)c1ccccc1,test_scaffolds
CCOC(=O)c1ccn(-c2ccccc2NC(=O)c2ccncc2)n1,test_scaffolds
Cc1nc(CC(=O)NC(c2ccc(F)cc2)C2CC2)cs1,test_scaffolds
N#CCCSc1ccccc1NC(=O)c1cccc2c1OCCO2,test_scaffolds
CC1CC1C(=O)Nc1ccccc1CS(=O)(=O)c1ccccc1,test_scaffolds
Cc1oc(-c2ccco2)nc1CC(=O)NC1CCC(C)CC1,test_scaffolds
Cc1ccc(Cc2nnc(NC(=O)c3cnn(C)c3C)s2)cc1,test_scaffolds
COCCNC(=O)C1(c2ccc(C)c(OC)c2)CCCC1,test_scaffolds
CN(C(=O)c1ccco1)c1ccccc1C(=O)NCCc1cccnc1,test_scaffolds
Cc1[nH]nc(C(N)=O)c1NC(=O)C1CC1c1ccccc1Cl,test_scaffolds
CN(CC(=O)N1CCCCC1c1cc2ccccc2[nH]1)S(C)(=O)=O,test_scaffolds
O=C(c1ccc2nncn2c1)N1CCCCC1c1cc2ccccc2[nH]1,test_scaffolds
Cc1cc(OCC(=O)N2CCCCC2c2cc3ccccc3[nH]2)no1,test_scaffolds
Cc1nc(COc2ccc(NC(=O)c3cccc4cn[nH]c34)cc2)no1,test_scaffolds
CC(C)C(c1cccnc1)N(C)S(=O)(=O)Cc1cccc(C#N)c1,test_scaffolds
Cc1nc(C)c(CCNC(=O)NCC(=O)NCc2ccco2)s1,test_scaffolds
Cc1nc(C)c(CCNC(=O)NCC2CCOC2)s1,test_scaffolds
Cc1noc(CCCNC(=O)NCCc2sc(C)nc2C)n1,test_scaffolds
O=C(C1CCCC1)N1CCC(C(O)c2ccc(F)cc2)CC1,test_scaffolds
CCC(=O)NCC(=O)Nc1cccc(-c2ccc3c(c2)CCO3)n1,test_scaffolds
CC(NC(=O)c1ccccc1N(C)C(=O)c1ccco1)c1cccnc1,test_scaffolds
CC(C)(C)OC(=O)NCc1cccc(NC(=O)NC2CC2)c1,test_scaffolds
NC(=O)c1ccc(C(F)(F)F)n(Cc2noc3c2CCCC3)c1=O,test_scaffolds
CSc1nc2ncn(CC(=O)NCC3CCC3)c(=O)c2s1,test_scaffolds
COc1cc2c(cc1OC)S(=O)(=O)N(C1C=CCCC1)C2=O,test_scaffolds
CC(=O)c1ccccc1NC(=O)Cn1ccnc1-c1ccccn1,test_scaffolds
O=c1cc(Cn2ccnc2-c2ccccn2)nc2sccn12,test_scaffolds
Cc1ccc(NC(=O)Cn2ccnc2-c2ccccn2)cc1,test_scaffolds
Cc1c(C(=O)NCc2ccco2)nnn1-c1ccc(F)c(Cl)c1,test_scaffolds
Cc1c(C(=O)NCc2cccs2)nnn1-c1cccc2cnccc12,test_scaffolds
N#CC1(C(=O)Nc2cc(C(N)=O)c(F)cc2F)CCCCC1,test_scaffolds
NC(=O)c1cc(NC(=O)CCCc2ccccc2)c(F)cc1F,test_scaffolds
COc1ccc(SC(C)C(=O)Nc2ccnc3ccnn23)cc1,test_scaffolds
COC(C(=O)Nc1ccnc2ccnn12)c1ccccc1,test_scaffolds
O=C(CCOc1ccccc1)Nc1ccnc2ccnn12,test_scaffolds
O=C(Nc1ccnc2ccnn12)c1cc(-c2ccccc2)no1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccnc2ccnn12,test_scaffolds
CC1(C)CN(C2(CNC(=O)c3cnns3)CCCCC2)CCO1,test_scaffolds
CC1(C)CN(C2(CNC(=O)Cn3cnnn3)CCCCC2)CCO1,test_scaffolds
Cc1c(C(N)=O)nnn1-c1ccc(-c2ccccc2)cc1,test_scaffolds
CN(Cc1nc2ccccc2[nH]1)C(=O)c1cncc(-c2cnn(C)c2)c1,test_scaffolds
Cn1cc(-c2cncc(C(=O)Nc3ccc(N4CCCC4)cn3)c2)cn1,test_scaffolds
CCn1cc(NC(=O)c2nnn(-c3ccc(F)c(Cl)c3)c2C)cn1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1C,test_scaffolds
O=C(Nc1ccc(-c2ncc[nH]2)cc1)c1ccc(N2CCCC2)nn1,test_scaffolds
CSc1ccc(NC(=O)Cc2csc(-c3nc[nH]n3)n2)cn1,test_scaffolds
O=C(Nc1c[nH]ccc1=O)C1CCCN(C(=O)c2ccccc2)C1,test_scaffolds
Cc1cc(C)cc(NCCC(=O)NCC(=O)N2CCCCC2)c1,test_scaffolds
N#CCCN(C(=O)C1CCCCC1)C1CCOCC1,test_scaffolds
N#CCCN(C(=O)c1ccc2c(c1)CCCC2)C1CCOCC1,test_scaffolds
CC(C)(C)OC(=O)N1CCCCC1c1nc(-c2ncccn2)no1,test_scaffolds
Cc1c(C)c(C)c(Sc2c(C#N)c(=O)n(C)c(=O)n2C)c(C)c1C,test_scaffolds
c1ccc(C2(c3nnc(-c4cnccn4)o3)CCOCC2)cc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)c1nnn(-c2cccc3cccnc23)c1C,test_scaffolds
CN(C)C(=O)C(Cc1ccccc1)NC(=O)c1cccc2cn[nH]c12,test_scaffolds
Clc1ccccc1C1(c2nnc(-c3cnccn3)o2)CCOCC1,test_scaffolds
Clc1ccc(C2(c3nnc(-c4cnccn4)o3)CCOCC2)cc1,test_scaffolds
Fc1cccc(C2(c3nnc(-c4cnccn4)o3)CCOCC2)c1,test_scaffolds
COc1ccc(C2(c3nnc(-c4cnccn4)o3)CCOCC2)cc1,test_scaffolds
Clc1cccc(C2(c3nnc(-c4cnccn4)o3)CCOCC2)c1,test_scaffolds
Fc1ccc(C2(c3nnc(-c4cnccn4)o3)CCOCC2)cc1,test_scaffolds
COc1ccccc1C1(c2nnc(-c3cnccn3)o2)CCOCC1,test_scaffolds
CC1CC1c1nnc(C2(c3ccc4c(c3)OCO4)CCOCC2)o1,test_scaffolds
c1ccc(C2(c3nc(C4CCCC4)no3)CCOCC2)cc1,test_scaffolds
Cc1nc(COC(=O)C2CCCc3ccccc32)no1,test_scaffolds
CCCn1nccc1NC(=O)Cn1c2c(sc1=O)CCCC2,test_scaffolds
Cc1cc(C)n(C(C)C(=O)Nc2ccc(Cn3ccnc3C)cc2)n1,test_scaffolds
CC1(C(=O)NC2CCN(c3ccccc3)C2=O)CC1(Cl)Cl,test_scaffolds
Cc1occc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1C,test_scaffolds
NC(=O)c1csc(C(=O)NCc2nc(-c3ccncc3)cs2)c1,test_scaffolds
N#CC(NC(=O)CCc1cscn1)c1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1noc(C)c1CN1CCN(C(=O)OC(C)(C)C)CC1C,test_scaffolds
CCCn1nnnc1CN1CCN(C(=O)OC(C)(C)C)CC1C,test_scaffolds
O=C(OCc1nccn1C(F)F)c1cc2c([nH]c1=O)CCCC2,test_scaffolds
CC(C)c1nnc(-c2cnc3onc(C4CCCC4)c3c2)o1,test_scaffolds
CCC(C)c1nnc(-c2cnc3onc(C4CCCC4)c3c2)o1,test_scaffolds
N#Cc1ccc(OCC(=O)NCC(O)c2ccc3ccccc3c2)cc1,test_scaffolds
O=C(CC1CCCO1)N1CCC(C(O)c2ccc(Cl)cc2)CC1,test_scaffolds
CC1CN(C(C)(C)CNc2ccc(C#N)cn2)CC(C)O1,test_scaffolds
O=C(Nc1nnc(C2CC2)s1)c1cc(C2CC2)on1,test_scaffolds
CC(C)N(C(=O)CN1CCCS1(=O)=O)c1ccccc1,test_scaffolds
CN(C)C(=O)Cc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
COc1ccc(OC)c(C(O)CNC(=O)Nc2ccc(C)cc2)c1,test_scaffolds
CC(C)(C)OC(=O)CN1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
COc1cc(F)ccc1NC(=O)NCC(=O)N1CCc2ccccc21,test_scaffolds
CC(C(=O)C(C#N)c1ccccn1)c1c(Cl)cccc1Cl,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(C(C#N)C(=O)C2CC2)nc1,test_scaffolds
C=CCn1c(C)nnc1SC(C)c1nnnn1-c1ccccc1,test_scaffolds
N#CCc1ccc(NC(=O)c2nc(C3CC3)n(-c3ccccc3)n2)cc1,test_scaffolds
NC(=O)C(c1ccccc1)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
CCCNC(=O)CN1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2ccc(F)cc2C#N)CC1,test_scaffolds
COC(=O)C1CN(CCCN2CCOC2=O)c2ccccc2O1,test_scaffolds
O=C1C(N2CC=C(c3ccc(O)cc3)CC2)CCN1CC(F)(F)F,test_scaffolds
CC(c1ccccc1)C(CO)NC(=O)Nc1ccc(C#N)cc1,test_scaffolds
CCc1nc(CN2CCN(C(=O)CCC3CCCO3)CC2)no1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCCc1nc2c(F)cccc2n1C,test_scaffolds
Cc1ccc(S(=O)(=O)n2ccc(C(=O)Nc3nncs3)c2)cc1,test_scaffolds
COc1ccc(C(=O)N(C)CCn2cccn2)cc1,test_scaffolds
CCCc1cc(C(=O)NCCc2nc3ccc(F)cc3n2C)[nH]n1,test_scaffolds
O=C(NCCS(=O)c1ccccc1)c1cc(-c2ccco2)on1,test_scaffolds
CS(=O)c1cccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
Cc1cc(NC(=O)N(Cc2ccccc2)CC2CCOCC2)no1,test_scaffolds
CCC(C)C(NC(=O)N1CCCC1)C(=O)Nc1ccccc1,test_scaffolds
CCC(C)C(NC(=O)N1CCCC1)C(=O)Nc1ccccc1F,test_scaffolds
NC(=O)c1cc(C(=O)NCCC2=CCCCC2)nn1-c1ccccc1,test_scaffolds
O=C(CNC(=O)N1CCc2ccccc2C1)Nc1cccc2[nH]ccc12,test_scaffolds
O=C(Cc1ccc(-n2cnnn2)cc1)Nc1ccc(-c2nc[nH]n2)cc1,test_scaffolds
OCc1cc2ccccc2nc1N1CCCC(C(F)(F)F)C1,test_scaffolds
N#CCCCCS(=O)(=O)c1ccnc2ccccc12,test_scaffolds
CNS(=O)(=O)c1ccc(NCc2ccc(-n3cccn3)nc2)nc1,test_scaffolds
CCCc1cc(=O)[nH]c(SC(C)c2nnc(CC)o2)n1,test_scaffolds
O=C1C(Sc2nnnn2C2CC2)CCN1c1ccccc1Cl,test_scaffolds
CC(C)Cc1nnc(C(C)Sc2nncn2Cc2ccco2)o1,test_scaffolds
CCCCn1c(SC(C)c2nnc(CC)o2)nc(C)c1C,test_scaffolds
Cc1ccsc1-c1nnc(NC(=O)CSc2ccc(O)cc2)o1,test_scaffolds
CCc1nn(CCN2CCOC2=O)c(=O)c(C#N)c1CC,test_scaffolds
CCc1nn(Cc2nc(N)nc(N(C)C)n2)c(=O)c(C#N)c1CC,test_scaffolds
O=C1CCc2cc(NC(=O)c3cnn(C4CCCCC4)c3)ccc2N1,test_scaffolds
CN(Cc1cccc(C(N)=O)c1)C(=O)c1cnn(C2CCCCC2)c1,test_scaffolds
Cc1occc1CNc1ccccc1S(=O)(=O)C(F)F,test_scaffolds
CN(C)c1ccc(NC(=O)C2CCCN2c2nccs2)nc1,test_scaffolds
O=C(Nc1cccc(CS(=O)(=O)c2ccccc2)c1)C1CCOC1,test_scaffolds
Cn1cc(C(=O)NC2CCN(c3ccccc3Cl)C2=O)ccc1=O,test_scaffolds
COc1ccccc1Oc1ccc(CNC(=O)C2CCOC2)cc1,test_scaffolds
COc1ccc(C(=O)N(C)CCn2cccn2)c(F)c1,test_scaffolds
CCN1CCN(C(=O)Cc2csc(C)n2)c2ccccc21,test_scaffolds
Cn1cc(CCCNc2ccc(C#N)c(Cl)c2)cn1,test_scaffolds
O=C(Nc1ccc(Cc2nnc3ccccn23)cc1)c1ccnc(F)c1,test_scaffolds
O=C(Nc1ccc(Cc2nnc3ccccn23)cc1)c1ccsc1,test_scaffolds
CC1COC(c2ccccc2Cl)CN1C(=O)C1(C)CCOCC1,test_scaffolds
O=C(NC1CCN(c2ccccc2Br)C1)c1cnccn1,test_scaffolds
CC(=O)N1CCc2cc(C(=O)NC3c4ccccc4CC3C)ccc21,test_scaffolds
CCCc1cc(Nc2ccc(CCO)cc2)n2ncnc2n1,test_scaffolds
COCc1cc(Nc2ccc(CCO)cc2)n2ncnc2n1,test_scaffolds
CC(C)c1ccccc1OCCNc1ncc(S(N)(=O)=O)s1,test_scaffolds
Cc1nnc(NCCCC(=O)N2CCc3ccccc32)c(C#N)c1C,test_scaffolds
COc1cc(C#N)ccc1OCCOc1cccc(F)c1,test_scaffolds
Cc1nnc(SCCOc2cccc(F)c2)s1,test_scaffolds
C=CCn1c(Cc2ccccc2)nnc1SCC,test_scaffolds
Cc1ccc(C(=O)CCC(=O)CCC(=O)N2CCC2)s1,test_scaffolds
CCCNC(=O)CCC(=O)Nc1ccc(C)c2ncccc12,test_scaffolds
CN(CCCc1nc2ccccc2[nH]1)C(=O)CCC1CCCCO1,test_scaffolds
CCOC1CC1C(=O)N(C)C(C)c1cccc(S(N)(=O)=O)c1,test_scaffolds
Cc1cnn(C2CCCc3ccccc32)c1NC(=O)c1csnn1,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCN(C(=O)c3c[nH]c(=O)[nH]3)CC2)[nH]n1,test_scaffolds
O=C(Cc1cccc(Cl)c1)N1CCN(C(=O)c2c[nH]c(=O)[nH]2)CC1,test_scaffolds
Cc1cccc(CC(=O)N2CCN(C(=O)c3c[nH]c(=O)[nH]3)CC2)c1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)N1CCN(C(=O)c2ccc[nH]2)CC1,test_scaffolds
CCn1cnnc1CCNC(=O)C1(c2cccc(OC)c2)CCCC1,test_scaffolds
O=C(NCCc1nc(-c2ccco2)n[nH]1)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CC(C)Cc1cc(C(=O)NCCc2n[nH]c(-c3ccco3)n2)[nH]n1,test_scaffolds
N#CCc1cccc(C(=O)NCCc2nc(-c3ccccn3)cs2)c1,test_scaffolds
CC(NC(=O)COC1CCCC1)c1nc2c(s1)CCCC2,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCCC(CS(N)(=O)=O)C2)[nH]n1,test_scaffolds
Cn1ncc(C(=O)NCCc2cscn2)c1-n1cccc1,test_scaffolds
Cc1cc(C)n(C(C)C(=O)N2CCc3[nH]nc(C(F)(F)F)c3C2)n1,test_scaffolds
CC(NC(=O)CCc1cccnc1)c1nc(-c2ccncc2)cs1,test_scaffolds
CC(NC(=O)c1cc[nH]n1)c1nc(-c2cccnc2)cs1,test_scaffolds
CC(NC(=O)c1cccc(CC#N)c1)c1nc(-c2cccnc2)cs1,test_scaffolds
O=C(NCCS(=O)c1ccccc1)C1CC1c1cccnc1,test_scaffolds
O=C(CCc1cccnc1)NCCS(=O)c1ccccc1,test_scaffolds
Cn1ncc(C(=O)NCCS(=O)c2ccccc2)c1-n1cccc1,test_scaffolds
O=C(COC1CCCC1)NCCS(=O)c1ccccc1,test_scaffolds
Cc1noc(CCCC(=O)N(Cc2ccco2)c2ccc(F)cc2)n1,test_scaffolds
CN(C(=O)c1nccc2ccccc12)C1CCN(c2ccccc2)C1=O,test_scaffolds
CCOCCC(=O)N1CCN(C(C)c2ccccc2F)CC1,test_scaffolds
CCN1CC(CN(C)C(=O)c2ccncc2)Oc2ccccc21,test_scaffolds
CN(C(=O)c1ccc(=O)[nH]c1)C1CCN(c2ccccc2Cl)C1=O,test_scaffolds
CC(C)(C)CC(=O)N1CCCCC1CN1CCOCC1,test_scaffolds
O=C(CCn1cncn1)Oc1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
O=C(NCCCNC(=O)c1cnn[nH]1)c1cccc(F)c1,test_scaffolds
CCOc1ccc(CNC(=O)c2ccc[nH]2)cc1C,test_scaffolds
O=C1CN(C(=O)c2nccc3ccccc23)c2ncccc2N1,test_scaffolds
CC(=O)NC(C(=O)NCCCC(=O)N1Cc2ccccc2C1)C(C)C,test_scaffolds
CC(C)CCC(=O)NCCCC(=O)N1Cc2ccccc2C1,test_scaffolds
Cc1cc(C)n(CC(=O)NCCCC(=O)N2CCc3ccccc32)n1,test_scaffolds
CC(C)(C)OC(=O)N1CCCc2ccc(NC(=O)c3cn[nH]n3)cc21,test_scaffolds
Cc1noc(C)c1CNc1cc(C(=O)N2CCCCC2)ccc1Cl,test_scaffolds
CC1COC(c2ccccc2)CN1C1CCN(CC(F)(F)F)C1=O,test_scaffolds
CC(c1ccccc1F)N1CCN(CCC#N)CC1,test_scaffolds
Cc1ccccc1CS(=O)(=O)NCCNc1ncccc1C#N,test_scaffolds
COc1ccccc1C1CC1NS(=O)(=O)Cc1ccccc1C,test_scaffolds
Cc1ccccc1CS(=O)(=O)NCCc1nccn1C(F)F,test_scaffolds
COc1nc(C)ccc1CNS(=O)(=O)Cc1ccccc1C,test_scaffolds
Cc1nc(C2CCN(S(=O)(=O)Cc3ccccc3C)CC2)no1,test_scaffolds
NC(=O)Nc1ccc(-c2csc(-c3cccc(C(N)=O)c3)n2)cc1,test_scaffolds
CCc1[nH]nc(NC(=O)Nc2nc(-c3cccnc3)cs2)c1C,test_scaffolds
O=C(NCC(O)c1ccc(Cl)cc1Cl)NC1CC1,test_scaffolds
Cc1ccc(CCNC(=O)NCCCc2nc3ccccc3[nH]2)cn1,test_scaffolds
CC(=O)NCCCNC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
O=C(NCc1cccnc1)NCC1(c2ccccc2)CCOCC1,test_scaffolds
O=C(NCCCOc1ccccc1)N1CCCC(N2CCCC2=O)C1,test_scaffolds
COCCCCNC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
C=CCOc1ccccc1CNC(=O)NCc1nccs1,test_scaffolds
Cc1cc(C)c(CNC(=O)N2CCCC(N3CCCC3=O)C2)c(C)c1,test_scaffolds
C=CCOc1ccccc1CNC(=O)NC(C)c1nc(C)cs1,test_scaffolds
O=C(NCCCNC(=O)N1Cc2ccccc2C1)c1ccc(F)cc1,test_scaffolds
CC(C)Nc1cccc(C(=O)N2CCC(C(=O)NC3CC3)CC2)c1,test_scaffolds
Cn1ncc(C(=O)NCCc2nnc3n2CCC3)c1-n1cccc1,test_scaffolds
Cc1ccc(CCNC(=O)c2ccccc2O)cn1,test_scaffolds
CN(c1ccc(CNC(=O)Cc2ccccc2O)cc1)S(C)(=O)=O,test_scaffolds
CCSc1ccc(NC(=O)N2CCCC(N3CCCC3=O)C2)cn1,test_scaffolds
Cc1cc(NC(=O)N(Cc2ccccc2F)C2CC2)ccc1C(N)=O,test_scaffolds
CCc1cccc(C)c1NC(=O)NC1CCC(O)CC1,test_scaffolds
O=C(Nc1ccc(Cl)cc1Cl)NC1CCC(O)CC1,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
Cc1ccc(NC(=O)NC2CCC(O)CC2)c(Cl)c1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)c2ncoc2-c2ccccc2)c1,test_scaffolds
COc1ccc(N(C)C(=O)c2ncoc2-c2ccccc2)cc1OC,test_scaffolds
O=C(Cc1ccccc1)NCCNC(=O)c1ncoc1-c1ccccc1,test_scaffolds
O=C(CC1CCc2ccccc2C1)NCCc1nnc2n1CCC2,test_scaffolds
CC(NC(=O)c1nccc2ccccc12)C(=O)Nc1ccccc1,test_scaffolds
Cc1nc2c3ccccc3nc(Nc3c[nH]nc3C)n2n1,test_scaffolds
O=S(=O)(c1ccc(N2CCC(n3cncn3)CC2)cc1)C(F)F,test_scaffolds
N#Cc1ccc(N2CCC(n3cncn3)CC2)c(F)c1,test_scaffolds
N#Cc1ccc(N2CCC(n3cncn3)CC2)cc1C(F)(F)F,test_scaffolds
N#Cc1cc(Cl)ccc1N1CCC(n2cncn2)CC1,test_scaffolds
Cc1ccc(NC(=O)C(C)(C)C)cc1NCC(=O)NCc1ccco1,test_scaffolds
N#CCc1ccc(OCCN2CCN(c3cc(C#N)ccn3)CC2)cc1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2cnn(-c3ccccc3)n2)CC1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)NCCc3ccccn3)cc2F)n1,test_scaffolds
Cc1c(C(NC(=O)C2COCCO2)C(C)C)oc2ccccc12,test_scaffolds
Cc1ccc(C(=O)NC2(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,test_scaffolds
Cc1ccccc1C(NC(=O)Cc1c(C)nn(C)c1C)C(C)C,test_scaffolds
Cn1cc(-c2ncc(C(=O)C(C#N)c3nc4ccccc4o3)s2)cn1,test_scaffolds
Cc1ncc(-c2nc(-c3ccc(NC(N)=O)cc3)cs2)c(N)n1,test_scaffolds
Cc1cc(N)nc(SC2CCN(c3ccccc3F)C2=O)n1,test_scaffolds
O=C1C(Sc2nnnn2C2CC2)CCN1c1ccccc1F,test_scaffolds
Cn1ncc2c(SC3CCN(c4ccccc4F)C3=O)ncnc21,test_scaffolds
CCCn1nccc1NC(=O)Cn1cnc(C(=O)OC)n1,test_scaffolds
Cc1oc(-c2cccs2)nc1Cn1cnnc1S(C)=O,test_scaffolds
CCc1ccc2c(Cn3cnnc3S(C)=O)cc(=O)oc2c1,test_scaffolds
O=C(CCc1cccnc1)N1CCc2ccc(Br)cc21,test_scaffolds
CCc1ncncc1C(=O)N1CCc2ccc(Br)cc21,test_scaffolds
Cc1ncc(CN(C)C(=O)C2CCCCC2C(=O)N2CCCC2)s1,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCCN(c3ncccn3)CC2)[nH]n1,test_scaffolds
Cc1ccc(F)c(C(=O)N2CCCN(c3ncccn3)CC2)c1,test_scaffolds
O=C(C1CCCN1C(=O)COC1CCCC1)N1CCOCC1,test_scaffolds
O=C(C1CCCN1C(=O)c1cccc2cn[nH]c12)N1CCOCC1,test_scaffolds
Cc1nc(CN2CCN(C(=O)C3(c4ccccc4)CCC3)CC2)no1,test_scaffolds
COC(=O)c1ccc(C(=O)NC2(c3ccccc3)CCOCC2)s1,test_scaffolds
CN(C(=O)CCc1cnn(C)c1)C1CCN(CC(F)(F)F)C1=O,test_scaffolds
CCc1cc(CNC(=O)c2c[nH]c3ccccc3c2=O)[nH]n1,test_scaffolds
CC(C)C(=O)NCCNc1c(C#N)cnc2c(F)cc(F)cc12,test_scaffolds
N#Cc1cnc2c(F)cc(F)cc2c1NCCc1nccn1C(F)F,test_scaffolds
CC(=O)N1CCN(C(C)c2ccc(Br)cc2)CC1,test_scaffolds
CC1(C)COC(c2ccccc2)CN1CC(=O)Nc1nncs1,test_scaffolds
COCCN(Cc1cccc2cccnc12)CC(F)(F)F,test_scaffolds
Cn1c(CN2CCc3ccc(Br)cc32)nnc1C1CC1,test_scaffolds
COc1ccc(Cl)c(S(=O)(=O)N(CCC#N)CC2CC2)c1,test_scaffolds
O=C1CCc2cc(NC3CCN(c4ccccc4F)C3=O)ccc2N1,test_scaffolds
CCn1cc(NC(=O)NC2(c3ccccc3)CCOCC2)cn1,test_scaffolds
O=C(Nc1cc(-c2ccccc2F)no1)c1ccc(-n2ccnc2)nc1,test_scaffolds
O=C(NCCc1ccc(-n2cccn2)cc1)N1CCc2ccccc21,test_scaffolds
O=C(Nc1ccc(F)c(F)c1F)NC1CCC(O)CC1,test_scaffolds
O=C(Nc1cc(F)ccc1F)NC1CCC(O)CC1,test_scaffolds
COc1ccc(CN(C(=O)Nc2cccc(C(C)=O)c2)C2CC2)cc1,test_scaffolds
O=C(Nc1ccc(F)cc1Cl)NC1CCC(O)CC1,test_scaffolds
O=C(Nc1c(F)cccc1F)NC1CCC(O)CC1,test_scaffolds
CC(C)(C)c1ccccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
Cc1ccc(NC(=O)NC2CCC(O)CC2)c(Br)c1,test_scaffolds
O=C(Nc1ccccc1OC(F)F)NC1CCC(O)CC1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1ccccc1OC(F)F,test_scaffolds
O=C(NCC1CCCO1)Nc1ccccc1OC(F)F,test_scaffolds
COc1ccc(C2CCCN2C(=O)Nc2ncc(C)s2)c(OC)c1,test_scaffolds
COc1ccc(OC)c(C2CCCN2C(=O)Nc2ncc(C)s2)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)Nc2ncc(C)s2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)NC2CCC(O)CC2)cc1Cl,test_scaffolds
N#Cc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1Cl,test_scaffolds
N#Cc1ccc(NC(=O)NCC2CCCO2)cc1Cl,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
CN(CCOc1ccccc1)C(=O)Nc1ccc(S(C)(=O)=O)cc1,test_scaffolds
O=C(Nc1ccc(Br)cc1Cl)NC1CCC(O)CC1,test_scaffolds
O=C(Nc1cccc(Cl)c1F)NC1CCC(O)CC1,test_scaffolds
CCCOc1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
O=C(Nc1ccccc1SC(F)F)NC1CCC(O)CC1,test_scaffolds
CCCc1nnc(NC(=O)NCCN2CCOCC2)s1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)N(C)CCOc2ccccc2)cc1,test_scaffolds
CSc1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
O=C(Nc1cccc(C(=O)NC2CC2)c1)NC1CCC(O)CC1,test_scaffolds
O=C(Nc1ccccc1OC(F)(F)F)NC1CCC(O)CC1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccccc1OC(F)(F)F,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)NC1CCC(O)CC1,test_scaffolds
COc1cc(NC(=O)N2CCCCCC2)ccc1N1CCCC1=O,test_scaffolds
O=C(Nc1ccccc1OCC(F)(F)F)NC1CCC(O)CC1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccccc1SCC(F)(F)F,test_scaffolds
C#Cc1cccc(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
C#Cc1cccc(NC(=O)N(C)CCOc2ccccc2)c1,test_scaffolds
O=C(NCc1ccccn1)Nc1ccccc1N1CCCCCC1,test_scaffolds
O=C(Nc1ccccc1N1CCCCCC1)N1CCOCC1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NC2CCC(O)CC2)ccc1F,test_scaffolds
CC(=O)Nc1cc(NC(=O)N(C)CCOc2ccccc2)ccc1F,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCC2CCCO2)ccc1F,test_scaffolds
O=C(Nc1cccc(OC(F)(F)F)c1)NC1CCC(O)CC1,test_scaffolds
CN(C)c1ccccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
CN(CCOc1ccccc1)C(=O)Nc1ccccc1N(C)C,test_scaffolds
CN(C)c1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
O=C(NCC1CCCO1)Nc1cccc(C(=O)N2CCCC2)c1,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1cc(F)ccc1Cl,test_scaffolds
CCc1cc(CNC(=O)Nc2ccc(C)c(-n3nnnc3C)c2)[nH]n1,test_scaffolds
Cc1cc(NC(=O)NC(C)Cn2cncn2)ccc1F,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1cc(F)c(F)cc1F,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1ccc(C(F)(F)F)cc1Cl,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1cc(Br)ccc1F,test_scaffolds
Cc1cc(CN2CCN(c3cc(C(=O)N(C)C)ccn3)CC2)no1,test_scaffolds
CCn1c2ccccc2c2cc(NC(C)c3nnc(C)o3)ccc21,test_scaffolds
CC(Nc1ccc2oc(=O)[nH]c2c1)C(=O)NCCc1cccs1,test_scaffolds
COc1ccc(C2(CNC(C)c3nnc(C)o3)CCCCC2)cc1,test_scaffolds
CC(Nc1ccc2c(c1)oc(=O)n2C)C(=O)NCCc1cccs1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(C)NC(C)c3nnc(C)o3)s2)cc1,test_scaffolds
CN(c1ccc(C#N)cn1)C1CCN(c2ccccc2Cl)C1=O,test_scaffolds
CN(c1ccc(C#N)cn1)C1CCN(c2ccccc2F)C1=O,test_scaffolds
Fc1ccc(Cc2noc(OCc3nnc(C4CC4)o3)n2)cc1,test_scaffolds
CC(NC(=O)C(C)(C)CCCc1ccccc1)C(=O)N1CCOCC1,test_scaffolds
C#CCN1CCC(C(=O)NCC=Cc2ccccc2)CC1,test_scaffolds
CSc1ccc(N(C)C(=O)c2c(C)nn3cccnc23)cc1,test_scaffolds
O=C(CCc1cscn1)NC1CCCC1Oc1ccccc1,test_scaffolds
CC1CC1C(=O)N1CCC(N(CC(F)(F)F)S(C)(=O)=O)CC1,test_scaffolds
O=C(NCC1CCN(S(=O)(=O)C(F)F)CC1)c1ccco1,test_scaffolds
COCC(=O)N1CCN(C(c2ccccc2)C(F)(F)F)CC1,test_scaffolds
CCC(=O)N1CCN(C(c2ccccc2)C(F)(F)F)CC1,test_scaffolds
CC(C)(C#N)C(=O)N1CCN(C(c2ccccc2)C(F)(F)F)CC1,test_scaffolds
COCCC(=O)N1CCN(C(c2ccccc2)C(F)(F)F)CC1,test_scaffolds
CC(=O)N1CCCN(C(=O)C(C)(C)CCCc2ccccc2)CC1,test_scaffolds
O=C(NCCNC(=O)c1c(F)cccc1F)c1ccc2[nH]nnc2c1,test_scaffolds
Cc1csc(C2(NC(=O)c3cnn(C(C)(C)C)c3)CCCC2)n1,test_scaffolds
Cn1ncc(Sc2nc3ncccn3n2)c(Br)c1=O,test_scaffolds
CCC1CN(c2cnn(C)c(=O)c2Br)CCO1,test_scaffolds
Cn1ncc(N2CCCC2c2ccsc2)c(Br)c1=O,test_scaffolds
CC(Cc1ccsc1)Nc1cnn(C)c(=O)c1Br,test_scaffolds
Cn1ncc(NCC2CCc3ccccc3N2)c(Br)c1=O,test_scaffolds
N#CCCN1CCN(C(c2ccccc2)C(F)(F)F)CC1,test_scaffolds
Cc1csc(C2(NS(=O)(=O)c3cccs3)CCCC2)n1,test_scaffolds
CS(=O)(=O)N1CCN(C(c2ccccc2)C(F)(F)F)CC1,test_scaffolds
NS(=O)(=O)N1CCN(C(c2ccccc2)C(F)(F)F)CC1,test_scaffolds
Cc1cnc(C(=O)N(CCO)CCc2ccccc2)cn1,test_scaffolds
CCCc1noc(CSc2nccn2Cc2ccccn2)n1,test_scaffolds
COC(=O)c1ccoc1CSc1nccn1Cc1ccccn1,test_scaffolds
CCCc1nc(CSc2nccn2Cc2ccccn2)cs1,test_scaffolds
Cc1nc(CSc2nccn2Cc2ccccn2)cs1,test_scaffolds
Cc1csc(NC(=O)CSc2nccn2Cc2ccccn2)n1,test_scaffolds
Cn1ccnc1CSc1nccn1Cc1ccccn1,test_scaffolds
CCCn1nnnc1CSc1nccn1Cc1ccccn1,test_scaffolds
CC(C)c1noc(C(C)Sc2nccn2Cc2ccccn2)n1,test_scaffolds
CCN(C(=O)CCc1csc(C)n1)C(C)c1ccc(F)cc1,test_scaffolds
Cc1nc(CCC(=O)N(C)Cc2cccc(OC(F)F)c2)cs1,test_scaffolds
CC(C(=O)N(CC(F)(F)F)C1CC1)n1cncn1,test_scaffolds
CC(c1cccnc1)N(C(=O)CCCc1ccccn1)C1CC1,test_scaffolds
CC1(CNC(=O)c2ccc3c(c2)OCO3)CCOC1,test_scaffolds
O=C(CCCn1cncn1)Oc1ccc2oc3ccccc3c2c1,test_scaffolds
COc1ccccc1NCC(=O)NCc1ccc(-c2ccn[nH]2)cc1,test_scaffolds
COC(=O)Nc1ccccc1C(=O)Nc1ccc(-c2nnco2)cc1,test_scaffolds
COC(=O)Nc1ccccc1C(=O)NC(C)Cn1nc(C)cc1C,test_scaffolds
COCCOCC(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
Cn1ccsc1=NC(=O)CCn1cc(Br)ccc1=O,test_scaffolds
Cc1nnc(CNC(=O)c2[nH]c3ccccc3c2Br)n1C,test_scaffolds
O=C(NCCOCC1CC1)C1CC1c1ccc(F)cc1F,test_scaffolds
Cc1nnc(N2CCCC2C(=O)NCc2ccco2)c(C#N)c1C,test_scaffolds
NC(=O)c1cnc(N2CCCC2C(=O)NCc2ccco2)c(Cl)c1,test_scaffolds
CN(Cc1nnc2ccccn12)c1cc(C(F)(F)F)nc2ncnn12,test_scaffolds
N#Cc1nccnc1NCCN1CCN(C(=O)C2CCCC2)CC1,test_scaffolds
COC(=O)c1ccoc1Cn1c2c(sc1=O)CCCC2,test_scaffolds
CC(C)(CNC(=O)CNC1(c2ccccc2)CC1)N1CCOCC1,test_scaffolds
CN(C(=O)CN(Cc1cscn1)c1ccccc1)C1CC1,test_scaffolds
CN(CC(=O)N(C)C1CC1)C(c1ccc(F)cc1)c1ncccn1,test_scaffolds
Cn1cc(C(OC(=O)c2ccc(F)c(F)c2)C(F)(F)F)cn1,test_scaffolds
Cc1ccccc1-n1nccc1NC(=O)COCC1CC1,test_scaffolds
CC1C(=O)NCCN1S(=O)(=O)Cc1ccccc1C(F)(F)F,test_scaffolds
CCCCS(=O)(=O)NCc1nc(-c2ccco2)n[nH]1,test_scaffolds
CN(c1cccnc1)S(=O)(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C,test_scaffolds
Cc1c(C2CC2)n[nH]c1NC(=O)CNC(=O)c1cc(F)cc(F)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCOCC2)c1)C1CC2C=CC1C2,test_scaffolds
Cc1ccc(C(=O)OCc2cc3ccccc3[nH]c2=O)o1,test_scaffolds
O=C(CC1=CCCCC1)OCc1cc2ccccc2[nH]c1=O,test_scaffolds
O=C(OCc1cc2ccccc2[nH]c1=O)c1ncoc1-c1ccccc1,test_scaffolds
CNC(=O)c1cccc(NC(=O)N(C)CCOc2ccccc2)c1C,test_scaffolds
COCc1cccc(NC(=O)NCC(O)c2ccccc2F)c1,test_scaffolds
O=C(OCCCc1ccncc1)c1nccc2ccccc12,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2cnn(C)c2C)n1,test_scaffolds
Cc1nc(Cn2cnc3c(C)cccc3c2=O)nc2ccccc12,test_scaffolds
CC1(C(=O)Nc2ccc3c(c2)CC(=O)N3)CC1(Cl)Cl,test_scaffolds
O=C(CSc1ccc2ccccc2c1)Nc1ccc2c(c1)CC(=O)N2,test_scaffolds
CC1CCC(Oc2cc(CNC(=O)C(C)n3ccnc3)ccn2)CC1,test_scaffolds
O=C(Nc1cnn(-c2cccc(C(F)(F)F)c2)c1)c1cn[nH]n1,test_scaffolds
O=C(Nc1ccc2c(c1)CCO2)NC1CCC(O)CC1,test_scaffolds
Cc1ccc(OCc2nnc(SCCc3scnc3C)o2)cc1,test_scaffolds
CCCC(NC(=O)C1CC1)c1nc(-c2ccc3c(c2)OCO3)c[nH]1,test_scaffolds
O=C(Cc1cccs1)NC1CCc2c(O)cccc21,test_scaffolds
CN(CCOc1ccccc1)C(=O)Nc1ccccc1CC(N)=O,test_scaffolds
CC(C)c1nc(C(=O)Nc2cccc(NC(=O)c3ccncc3)c2)c[nH]1,test_scaffolds
O=C(c1cnn(CCN2CCOCC2)c1)N1CCCC1C1CCCC1,test_scaffolds
NC(=O)C1(CNc2nccc(C(F)(F)F)n2)CCOCC1,test_scaffolds
NC(=O)C1(CNc2ncc(Br)cn2)CCOCC1,test_scaffolds
CCOC(=O)c1sc2nc(C)nc(NCc3n[nH]c(C)n3)c2c1C,test_scaffolds
CCc1cc2c(-n3cnnc3S(C)=O)ncnc2s1,test_scaffolds
COCc1ccccc1NC(=O)N(C)CCOc1ccccc1,test_scaffolds
NC(=O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,test_scaffolds
CCOC(=O)C1CCN(c2ccc3c(C(=O)OC)cccc3n2)CC1,test_scaffolds
Cc1ncsc1CCN1CCN(C(=O)N2CCOCC2)CC1,test_scaffolds
CCn1cc(S(=O)(=O)NCc2ccnc(-n3ccnc3)c2)cn1,test_scaffolds
Cc1cc(-c2nnn(Cc3nnc(C4CCC4)o3)n2)ccc1F,test_scaffolds
Cc1cc(Cn2nnnc2Cc2ccc(Br)cc2)on1,test_scaffolds
CCN(C(=O)c1ncoc1-c1ccco1)c1ccccc1C,test_scaffolds
Cc1cccc(C(=O)N(C)C2CCc3ccccc3C2)n1,test_scaffolds
Cc1ccc(CCCC(=O)Nc2ccc(S(C)(=O)=O)cc2C)cc1,test_scaffolds
O=C(NC1CCN(c2cccc(OC(F)(F)F)c2)C1=O)C1CC1,test_scaffolds
CCc1ccsc1C(=O)N(CC1CCCO1)c1ccncc1,test_scaffolds
CC(C)c1nc(C(C)NC(=O)c2cccc(F)c2F)cs1,test_scaffolds
CC(C)c1nc(C(C)NC(=O)c2ccc3[nH]c(=O)[nH]c3c2)cs1,test_scaffolds
O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCCC2(CC=CCC2)C1,test_scaffolds
CC(O)(CNc1ncc(Br)cn1)c1ccccc1,test_scaffolds
N#Cc1nccnc1N1CCCC2(CC=CCC2)C1,test_scaffolds
O=S(=O)(c1cccnc1)N1CCCC2(CC=CCC2)C1,test_scaffolds
Cc1nc(C(NC(=O)Cn2cccn2)c2ccccc2F)no1,test_scaffolds
O=C(c1cn(-c2ccccc2)nn1)N1CCC(Oc2ccccc2)C1,test_scaffolds
Cc1noc(-c2ccc(C(=O)N3CCC(Oc4ccccc4)C3)cc2)n1,test_scaffolds
Nc1nccnc1C(=O)N1CCCC1c1cccc(Br)c1,test_scaffolds
COCc1ccc(C(=O)N2CCN(C(C)c3cccnc3)CC2)cc1,test_scaffolds
C#CCN1CCC(C(=O)N2CCN(C(C)c3cccnc3)CC2)CC1,test_scaffolds
CC(c1cccnc1)N1CCN(C(=O)c2cnc3ccccc3n2)CC1,test_scaffolds
CC(c1cccnc1)N1CCN(C(=O)C2CC=CCC2)CC1,test_scaffolds
CC(c1cccnc1)N1CCN(C(=O)c2ccc(C#N)cc2)CC1,test_scaffolds
NC(=O)C1Cc2ccccc2N1Cc1nc(-c2ccccn2)no1,test_scaffolds
CN(Cc1nc(-c2ccccn2)no1)C(C(N)=O)c1cccc(F)c1,test_scaffolds
CCOc1ccc(NC(=O)NCCc2ccc(O)c(OC)c2)c(C)c1,test_scaffolds
O=C(CCc1ccco1)NCCc1csc(N2CCCC2)n1,test_scaffolds
Cc1cc(C(N)=O)c(NC(=O)CCCc2cccs2)s1,test_scaffolds
COc1c(NC(=O)c2cc(C)sc2C)c(C)nn1C,test_scaffolds
O=C(Nc1cc(-c2ccccc2Br)no1)C1CCCO1,test_scaffolds
N#Cc1cnc(SC(C#N)C2CCCCC2)nc1N,test_scaffolds
N#CC(Sc1nncn1CCc1ccccn1)C1CCCCC1,test_scaffolds
Cc1ccc(CC(NC(=O)c2cccnc2)c2ccccn2)cc1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2cccc(-n3cncn3)c2)cc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1cccc(-n2cncn2)c1,test_scaffolds
CN(CCc1ccncc1)C(=O)CC1OCCc2ccccc21,test_scaffolds
NC(=O)C1(c2ccccc2)CCN(C(=O)c2ccc(F)cc2F)CC1,test_scaffolds
CN(C(=O)c1cnn(C(C)(C)C)c1)C1CCCN(c2ccccc2)C1,test_scaffolds
N#CC1(NC(=O)c2ccc3c(c2)CCCC3)CCOCC1,test_scaffolds
CCc1nn(C)c2[nH]nc(NC(=O)Cc3ccc(-n4cccn4)cc3)c12,test_scaffolds
CCc1nn(C)c2[nH]nc(NC(=O)COc3ccc(C)cc3OC)c12,test_scaffolds
N#Cc1ccc(C(F)(F)F)nc1NCc1ccc(-n2cccn2)nc1,test_scaffolds
CC(C)C(C#N)N1CCN(C2CCCN(c3ccccc3)C2=O)CC1,test_scaffolds
COc1cc(F)ccc1N1CCN(C2CCOC2=O)CC1,test_scaffolds
Cc1nn(C(C)C)c(C)c1S(=O)(=O)Oc1ccccc1C#N,test_scaffolds
Cc1nn(C(C)C)c(C)c1S(=O)(=O)NC1CCOc2ccccc21,test_scaffolds
Cc1nn(C(C)C)c(C)c1S(=O)(=O)N(Cc1cccnc1)C1CC1,test_scaffolds
Cc1cnn(CCCNC(=O)NC(c2ncccc2C)C(C)C)c1,test_scaffolds
O=C(Cc1ccccc1O)N(CC1CC1)CC1CC1,test_scaffolds
Cc1ccnc(-c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)n1,test_scaffolds
CCN(CCC(F)(F)F)S(=O)(=O)c1cccc2cccnc12,test_scaffolds
CCCN(CC(F)F)S(=O)(=O)c1cccc2cccnc12,test_scaffolds
N#CC1(C(=O)NC2CCCN(c3cccc(F)c3)C2)CCCC1,test_scaffolds
Cc1cc(C)n(CC(=O)NC2CCCN(c3cccc(F)c3)C2)n1,test_scaffolds
Cc1csc(C(C)(C)NC(=O)Cc2coc(-c3cccs3)n2)n1,test_scaffolds
O=C(Cn1cccn1)NCCCc1ccc(Br)cc1F,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NC2CCCN(c3cccc(F)c3)C2)c1,test_scaffolds
CN(C)c1cc(C(F)(F)F)nc(NC(CO)c2ccccc2)n1,test_scaffolds
CN(Cc1ccsc1)S(=O)(=O)c1ccc2c(c1)C(=O)NCC2,test_scaffolds
O=C(NC1CCCN(c2cccc(F)c2)C1=O)N1CCCC(CO)C1,test_scaffolds
Cc1ccc(N2CCCC2)c(C(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(-c3ncc(C(C)C)o3)cc2)c(=O)[nH]1,test_scaffolds
CC(C)c1cnc(-c2ccc(NC(=O)c3cc[nH]n3)cc2)o1,test_scaffolds
N#Cc1ncn(-c2cc(C(F)(F)F)nc(-c3cccnc3)n2)n1,test_scaffolds
O=C(NCCc1c[nH]c2ccc(F)cc12)Nc1cccnc1,test_scaffolds
O=C(Nc1ccccc1)Nc1cnn(CC(F)F)c1,test_scaffolds
Cc1nn(C)c(C)c1C(C)NC(=O)NCCS(=O)c1ccccc1,test_scaffolds
CCn1nc(C)c(CNC(=O)NCCS(=O)c2ccccc2)c1C,test_scaffolds
COc1cc(CSc2cccs2)ccc1S(C)(=O)=O,test_scaffolds
Cc1cc(Cl)cc2nc(SCCCS(N)(=O)=O)oc12,test_scaffolds
CCC(Sc1nc2cc(Cl)cc(C)c2o1)C(N)=O,test_scaffolds
Cc1cc(Cl)cc2nc(SCCNS(C)(=O)=O)oc12,test_scaffolds
Cc1ccc(F)c(N2CCCC(NC(=O)Cn3cccn3)C2)c1,test_scaffolds
Cc1cc(F)ccc1N1CCCC(NC(=O)Cn2cccn2)C1,test_scaffolds
N#Cc1ccc(Sc2nc(-c3ccccn3)n[nH]2)nc1,test_scaffolds
Cc1nc(-c2ccc(S(=O)(=O)NCc3cnn(C)c3)cc2)co1,test_scaffolds
O=S(=O)(NCc1cccc(-n2cccn2)c1)c1cccnc1,test_scaffolds
Cc1ncc(CNC(=O)NCc2cccc(-n3cccn3)c2)s1,test_scaffolds
CCOC(=O)c1cn(Cc2noc(C(C)(C)C)n2)nc1C(F)(F)F,test_scaffolds
Cc1ccc(F)c(NC(=O)c2cccc(-n3ccnc3)c2)c1,test_scaffolds
CCOCc1cccc(NC(=O)c2cccc(-n3ccnc3)c2)c1,test_scaffolds
O=C(c1ccccc1-n1cnnn1)N1CC=C(c2cccs2)CC1,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2CC=C(c3cccs3)CC2)cc1,test_scaffolds
Cn1cc(CC(=O)NCc2cccc(-n3cncn3)c2)c2ccccc21,test_scaffolds
CCN(C)C(C(=O)N=c1[nH]ncn1Cc1ccccc1)c1ccccc1,test_scaffolds
NC(=O)c1cc(NCc2nc(-c3ccoc3)no2)c(F)cc1F,test_scaffolds
CCC(O)CN(Cc1nnc(C2CCC2)o1)c1ccccc1,test_scaffolds
NC(=O)C(NCc1cccc(-n2cncn2)c1)c1ccccc1,test_scaffolds
CN(C)c1cccc(C2CCCN2C(=O)Nc2cccnc2)c1,test_scaffolds
Cn1cc(N2CCC(NC(=O)NCCCc3ccccc3)C2)cn1,test_scaffolds
CC(C)c1nc2cc(NC(=O)N(C)Cc3cnn(C)c3)ccc2o1,test_scaffolds
COc1cccc(-c2nnn(C3CCN(CC(F)(F)F)C3=O)n2)c1,test_scaffolds
O=C1C(Sc2nc3ncccn3n2)CCN1CC(F)(F)F,test_scaffolds
O=c1cnc2cc(F)c(F)cc2n1Cc1nnnn1-c1ccccc1,test_scaffolds
CC(C)N(C(=O)C1CC1c1cnn(C)c1)c1ccc(F)cc1Cl,test_scaffolds
CC(C)(C)c1ccc(NC(=O)c2ccncc2)nn1,test_scaffolds
Cn1ncc2c(SCCOC3CCCCCC3)ncnc21,test_scaffolds
Cn1c(CCCNC(=O)C2COc3ccccc3C2)nc2ccccc21,test_scaffolds
Cn1c(CCCNC(=O)Cc2ccc3c(c2)CCO3)nc2ccccc21,test_scaffolds
O=C1CCCCN1CC1CCN(C(=O)c2cc3ccccc3o2)CC1,test_scaffolds
Cn1ncc(C(=O)Nc2ccnc3ccnn23)c1-n1cccc1,test_scaffolds
O=C(CCCc1nnc(-c2ccccc2)o1)Nc1ccsc1,test_scaffolds
O=C(NCCn1cnnc1C1CC1)c1cc(F)c(Cl)cc1Cl,test_scaffolds
CCOC(=O)c1sc2nc(C)nc(NCc3noc(C)n3)c2c1C,test_scaffolds
COC(=O)c1sc2nc(C)nc(NCc3noc(C)n3)c2c1C,test_scaffolds
CN(C)C(=O)CCCn1ccc(Nc2ncnc3cccc(F)c23)n1,test_scaffolds
CN(Cc1nnc2ccccn12)C(=O)Nc1ccccc1-n1cccn1,test_scaffolds
CC(C)Oc1ccc(NC(=O)N(C)CC(O)c2ccc(F)cc2)cc1,test_scaffolds
Cc1ccc(CC(NC(=O)Nc2ccn(C)n2)c2cccnc2)cc1,test_scaffolds
CC(C)(C)c1cc(NC(=O)N2CCC(O)C2)n(C(C)(C)C)n1,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(C(C)C)c2)cc1C(=O)NC(C)C,test_scaffolds
CC(C)c1nccn1CC1CCCN1Cc1nc2ccccc2n1C,test_scaffolds
CC(C)c1cnc(-c2ccc(NC(=O)NCc3cnn(C)c3)cc2)o1,test_scaffolds
Cc1ccccc1CCNC(=O)Nc1cccc(S(N)(=O)=O)c1C,test_scaffolds
CNS(=O)(=O)c1ccc(NC(=O)NCCc2cccc(C)c2)cc1,test_scaffolds
CCCN(CCO)C(=O)Nc1ccn(Cc2cn3ccccc3n2)n1,test_scaffolds
CCCC1CCCN(C(=O)Nc2ccnc(C(=O)N(C)C)c2)CC1,test_scaffolds
O=C(NCc1cccc(CN2CCCC2=O)c1)NC1CCC(O)CC1,test_scaffolds
COC(C(=O)NCc1ccc(C(F)(F)F)cc1)c1ccccc1,test_scaffolds
CC(NC(=O)NCC(C)(C)N1CCOCC1)C1CCCO1,test_scaffolds
COC(=O)CNC(=O)C(Cc1ccc(F)cc1)n1nnnc1C,test_scaffolds
COCC(=O)N1CCN(Cc2c(C)cc(C(C)(C)C)cc2C)CC1,test_scaffolds
COCC(=O)N1CCN(C2CC(C)OC2=O)CC1,test_scaffolds
COCCNC(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
COc1cc(Cl)ccc1C(=O)OCC1CCCN1C(N)=O,test_scaffolds
Cc1ncsc1C(=O)OCCn1ncc(C#N)c1N,test_scaffolds
Nc1cccc(-c2noc(CNC(=O)C3CCCC3)n2)c1,test_scaffolds
CCOc1ccc(N2CCC(C(O)c3ccccc3)CC2)nn1,test_scaffolds
FC(F)(F)c1cc(NCc2nccs2)nc(-c2ccncc2)n1,test_scaffolds
FC(F)(F)c1cnc(N2CCN(Cc3ccon3)CC2)c(Cl)c1,test_scaffolds
CC(c1ncc(-c2ccccc2)o1)N1CCN(C(=O)N(C)C)CC1,test_scaffolds
NS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC2,test_scaffolds
O=C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)c2ccccc2N1,test_scaffolds
COC(=O)C1C2CCC(C2)C1NS(=O)(=O)c1ccccc1OC,test_scaffolds
CN(CC(N)=O)S(=O)(=O)c1c(Cl)ccc2c(Cl)ccnc12,test_scaffolds
Cc1ccc(Sc2ncccc2C(=O)NCCNC(N)=O)c(C)c1,test_scaffolds
Cc1ccc(C(=O)NCCn2cnnc2C2CC2)cc1,test_scaffolds
Cc1ccc(C(=O)COC(=O)CC(C)c2cccnc2)cc1,test_scaffolds
CC(OC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)c1ccncc1,test_scaffolds
COc1ccc2cc(C(=O)OCCCS(N)(=O)=O)c(C)nc2c1,test_scaffolds
O=C(Nc1cc(C2CCCC2)[nH]n1)c1cscn1,test_scaffolds
CC1(C(=O)N2CCC(C(O)c3ccc(F)cc3)CC2)CCCC1,test_scaffolds
Cc1ccc(C(=O)NCCn2cnnc2C2CC2)cc1Cl,test_scaffolds
CC(O)CNc1cc(C#N)c2cc(Cl)ccc2n1,test_scaffolds
Cn1c(Sc2cnc3cc(F)c(F)cc3n2)nnc1-c1ccco1,test_scaffolds
Cn1cc(CCCNc2cc(Cl)ccc2C#N)cn1,test_scaffolds
CN(Cc1noc2c1CCCC2)S(=O)(=O)c1cccs1,test_scaffolds
CC1Cc2cc(S(=O)(=O)NCc3cnn(C)c3)cc(Cl)c2O1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)Nc2ccc3ccn(C)c3c2)c1,test_scaffolds
Cc1ccc(-n2cc(S(=O)(=O)Nc3ccn(C)n3)cn2)cc1,test_scaffolds
CCOC(C)c1noc(CSc2nnc(N3CCCC3)s2)n1,test_scaffolds
O=C(Cc1ccc(S(=O)(=O)CC(F)(F)F)cc1)NCC1CCC1,test_scaffolds
Cc1noc(C2CCCN(C(=O)CCc3cc(Cl)cs3)C2)n1,test_scaffolds
O=C(C1CC1)N1CCCC(C(=O)N2CCCCCC2c2ccco2)C1,test_scaffolds
FC(F)c1nc(Oc2cccc(-n3cncn3)c2)c2ccccc2n1,test_scaffolds
Cc1ccc(S(=O)(=O)Oc2cccc(-n3cncn3)c2)s1,test_scaffolds
Cc1cccc(NC(=O)Nc2cnn(CC(=O)N(C)C)c2)c1C,test_scaffolds
Cc1ccc(F)cc1NC(=O)Nc1cnn(CC(=O)N(C)C)c1,test_scaffolds
CC(C)c1cccc(NC(=O)Nc2cnn(CC(=O)N(C)C)c2)c1,test_scaffolds
CN(C)c1ccc(Cl)cc1NC(=O)NC1CC1,test_scaffolds
Cc1ccoc1C(=O)NCCCNc1ncnc2ccc(F)cc12,test_scaffolds
O=C(CC1CCCO1)NC(c1cccs1)c1cccs1,test_scaffolds
CCC(c1ccncc1)N(C)C(=O)c1ccn(-c2ccc(F)cc2)n1,test_scaffolds
COc1ccc(N2CC(C(=O)N(C)C3CCN(C)C3=O)CC2=O)cc1,test_scaffolds
O=C(NC1CC(=O)N(CC(F)(F)F)C1)C1CC2CCC1C2,test_scaffolds
COCCS(=O)(=O)N(Cc1ccco1)c1ccc(F)cc1F,test_scaffolds
Cn1c(=O)n(C)c2cc(C(=O)NC3CC3)c(Br)cc21,test_scaffolds
CC1CCc2sc(C(=O)N3CCC4(CC3)OCC(C)O4)cc2C1,test_scaffolds
CC(C)c1cc(C(=O)NC2CCN(c3cccc(F)c3)CC2)n[nH]1,test_scaffolds
COc1cc(C(=O)NCC(C)CN2CCOCC2)cc(OC)c1C,test_scaffolds
Cc1ccccc1C(=O)NC(CC(C)C)C(=O)NC1CCN(C)C1=O,test_scaffolds
CCc1sc(C(=O)N2CCCC2c2nncn2CC(C)C)cc1C,test_scaffolds
CCC(c1ccc(F)cc1F)N1CCN(C(C)=O)CC1,test_scaffolds
CCC(c1ccc(F)cc1)N1CCN(C(=O)COC)CC1,test_scaffolds
CN1CCN(S(=O)(=O)c2cccnc2)c2ccccc21,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccc(Cl)cc2)C(=O)C1,test_scaffolds
Cc1cccc(-c2ccc(CNC(=O)c3n[nH]c(=O)[nH]3)cc2)c1,test_scaffolds
O=C(CCc1nc(C2CC2)no1)NC1CCOc2ccccc21,test_scaffolds
N#Cc1ccc(-c2cccc(CNC(=O)C3CC3)c2)s1,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3ccnc(N(C)C)n3)CC2)cn1,test_scaffolds
O=C(Nc1cnn(-c2ccccn2)c1)c1n[nH]c2ccccc12,test_scaffolds
CC(C)c1nc(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)cs1,test_scaffolds
N#Cc1ccc(-c2cccc(CNc3ccc4nnnn4n3)c2)s1,test_scaffolds
CC1CCN(S(=O)(=O)N(C)C2CCOCC2)C2CCCCC12,test_scaffolds
CS(=O)(=O)NCc1cccc(-c2ccc(C#N)s2)c1,test_scaffolds
N#CCCCS(=O)(=O)NCc1cccc(-c2ccc(C#N)s2)c1,test_scaffolds
O=S(=O)(C1CCOCC1)N1CC2(CC2)c2ccccc21,test_scaffolds
O=S(=O)(c1cccnc1)N1CC2(CC2)c2ccccc21,test_scaffolds
COc1ccccc1-c1nn(C)cc1C(=O)NCCc1cccs1,test_scaffolds
CCOC(C)c1nc(CSc2nncn2-c2ccccc2)cs1,test_scaffolds
CN(C(=O)Nc1ccc(F)cc1F)C1C2CCOC2C1(C)C,test_scaffolds
COc1cccc(C(=O)Nc2ncnc3c2ncn3CCC(N)=O)c1,test_scaffolds
O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(-c2ncon2)c1,test_scaffolds
Cc1ncc(Cl)c(C(=O)NC(c2ccccc2)C2CC2)n1,test_scaffolds
Cc1ccc(CNC(=O)C2Cc3ccccc32)s1,test_scaffolds
NS(=O)(=O)c1ccccc1S(=O)(=O)N1CCc2ccccc21,test_scaffolds
Cc1cccc(CS(=O)(=O)Nc2cccc(-c3nncn3C)c2)c1,test_scaffolds
NS(=O)(=O)C1CCCN(C(=O)c2ccn(-c3ccccc3)n2)C1,test_scaffolds
CCn1ccc2ccc(NC(=O)Cn3ncc4ccccc4c3=O)cc21,test_scaffolds
Cc1nc(C(=O)NCCCc2nc[nH]n2)nn1-c1ccccc1Cl,test_scaffolds
NC(=O)c1cccnc1N1CCC(CNC(=O)CC2CCCC2)CC1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Cc1ccn(C(C)C)n1,test_scaffolds
CC(NC(=O)CC1CN(Cc2ccccc2)CCO1)C1CCCO1,test_scaffolds
COc1ccnc(N2CCN(C(=O)Cc3ccn(C(C)C)n3)CC2)n1,test_scaffolds
CC(OCC(F)(F)F)C(=O)Nc1nc(-c2ccc(O)cc2)cs1,test_scaffolds
CC(C)(C)CC(=O)NCC(=O)Nc1nc(-c2cccc(O)c2)cs1,test_scaffolds
C#CCN1CCC(C(=O)Nc2nc(-c3cccc(O)c3)cs2)CC1,test_scaffolds
CCC(C)C(C)(O)CNC(=O)Cc1csc(-c2ccc(C)o2)n1,test_scaffolds
Cc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCC3(C)C)c12,test_scaffolds
COC(C(=O)NCCCC1CCCC1)c1ccccc1,test_scaffolds
COC(C(=O)NCc1ccccc1OC(F)(F)F)c1ccccc1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)N(C)CCOc2ccccc2)c1,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
CC(=O)c1ccccc1NC(=O)c1cccc2c1OCCO2,test_scaffolds
Nc1cc(N)nc(SC2CCCc3ccccc32)n1,test_scaffolds
Oc1ccc(-n2nnnc2SC2CCCc3ccccc32)cc1,test_scaffolds
CCn1cc(C#N)c(=O)n(Cc2nc3c(C)cccc3c(=O)[nH]2)c1=O,test_scaffolds
CCn1cc(C#N)c(=O)n(Cc2nc3ccccc3c(=O)n2C)c1=O,test_scaffolds
Cc1ccc(SCc2cn3ccccc3n2)nc1,test_scaffolds
Cc1cc(C(=O)CSc2cc(C#N)ccn2)c(C)n1CCC(C)C,test_scaffolds
CCCn1c(C)cc(C(=O)CSc2cc(C#N)ccn2)c1C,test_scaffolds
CC(Sc1cc(C#N)ccn1)c1nc2ccccc2c(=O)[nH]1,test_scaffolds
Cc1cc(C(=O)CSc2cc(C#N)ccn2)c(C)n1C1CC1,test_scaffolds
N#Cc1ccnc(SCCCC(=O)c2ccc(F)cc2)c1,test_scaffolds
Cc1csc(NC(=O)CSc2cc(C#N)ccn2)n1,test_scaffolds
Cc1cccc2c(=O)[nH]c(CSc3cc(C#N)ccn3)nc12,test_scaffolds
CN(C)c1nc(N)nc(CSc2cc(C#N)ccn2)n1,test_scaffolds
CC(Sc1cc(C#N)ccn1)c1nc(N)nc(N(C)C)n1,test_scaffolds
O=C(OC1CCCCC1)C1CCN(C(=O)N2CCCC2)CC1,test_scaffolds
COCCNC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1,test_scaffolds
CCC(C)NC(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
CC(C)N(C)c1ccc(NC(=O)NCC2CCCO2)cc1F,test_scaffolds
O=C(OCc1nc(-c2ccsc2)no1)c1cc(O)ccc1O,test_scaffolds
Cc1ccc(CN(C)C(=O)COC(=O)c2cc(O)ccc2O)o1,test_scaffolds
COc1cccc(CCNC(=O)Nc2c(C)cccc2C(C)C)c1O,test_scaffolds
CC(C)CC1COCCN1C(=O)Nc1ccccc1N1CCCC1=O,test_scaffolds
COC(=O)c1ccc(NC(=O)NCCc2cccc(OC)c2O)cc1,test_scaffolds
CCOc1ccc(NC(=O)N(CCC#N)C2CC2)cc1Cl,test_scaffolds
N#CCCN(C(=O)Nc1cccc(NC(=O)c2ccoc2)c1)C1CC1,test_scaffolds
CC(C)(C)Sc1ccc(NC(=O)N2CCC3(C2)OCCO3)cc1,test_scaffolds
CC(C)S(=O)(=O)c1ccccc1NC(=O)N(CCC#N)C1CC1,test_scaffolds
O=C(NC1CCCCC1)NC1CCc2c(O)cccc21,test_scaffolds
CN(CC1CC1)S(=O)(=O)Nc1ccc(Oc2ccccc2)cn1,test_scaffolds
CC(C)C(C#N)N1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
OCC1CCCN(c2ccc3cc(Br)ccc3n2)C1,test_scaffolds
NC(=O)C1CCCN(c2ccc3cc(Br)ccc3n2)C1,test_scaffolds
Cc1ccc(-c2csc(SCCS(N)(=O)=O)n2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)cc1,test_scaffolds
CCOC1CC(N(C)C(=O)c2cc(C)n[nH]2)C12CCCC2,test_scaffolds
O=C(NCC1CCCCC1O)Nc1cccc(Cn2cccn2)c1,test_scaffolds
CC(C)CC1CCCCCN1C(=O)Nc1ccn(C)n1,test_scaffolds
Cc1ccsc1CN(C)C(=O)Nc1cnn(-c2ccccn2)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1F,test_scaffolds
Cc1cccc(C)c1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)Nc1cnn(CC(F)(F)F)c1,test_scaffolds
CCOc1ccc(NC(=O)Nc2cnn(CC(F)(F)F)c2)c(C)c1,test_scaffolds
CCC(C)C(C)N(C(=O)Nc1ccccc1CC(=O)N(C)C)C1CC1,test_scaffolds
CCC(C)C(C)N(C(=O)Nc1cc(C(N)=O)ccc1C)C1CC1,test_scaffolds
CC(C1CC1)N(C(=O)NCCc1ccccn1)C1CC1,test_scaffolds
Cc1nc(-c2ccc(OC(=O)c3nc(C)n4ccccc34)cc2)no1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccccc3N(C)C)CC2)on1,test_scaffolds
CN1CCCN(S(=O)(=O)c2cccnc2)c2ccc(F)cc21,test_scaffolds
Cc1cc(NC(=O)CN2CCN(S(=O)(=O)C3CC3)CC2)no1,test_scaffolds
N#CCCN(CC1CC1)S(=O)(=O)c1cc(Cl)c(N)c(Cl)c1,test_scaffolds
CCOC1CCN(C(=O)C2CN(Cc3ccccc3)CCO2)CC1,test_scaffolds
Cn1cc(CC(=O)NC(c2ccc(Cl)cc2)C(F)(F)F)cn1,test_scaffolds
Cc1cc(NC(=O)Cn2ccsc2=O)ccc1Br,test_scaffolds
CCC(C(=O)Nc1nc(-c2cccnc2)cs1)N1CCCC1=O,test_scaffolds
CC(C)(C)c1noc(COC(=O)c2cnc(-c3ccncc3)s2)n1,test_scaffolds
CCCCCNC(=O)N1CCCCC1CN1CCOCC1,test_scaffolds
Cc1cc(=O)[nH]c(-c2cccc(OC(=O)c3ccoc3C)c2)n1,test_scaffolds
OCC(Cc1c[nH]c2ccccc12)Nc1nccc(C(F)(F)F)n1,test_scaffolds
N#Cc1cnc(NC(CO)Cc2c[nH]c3ccccc23)c(Cl)c1,test_scaffolds
OCC(Cc1c[nH]c2ccccc12)Nc1ncc(Br)cn1,test_scaffolds
c1nc(NCCCC2(C3OCCO3)CCOCC2)c2sccc2n1,test_scaffolds
COc1ccnc(N2CCN(c3nc(C)ns3)CC2)n1,test_scaffolds
Cc1ccc(NC(=O)COc2cccc(-n3cncn3)c2)cc1F,test_scaffolds
COCCCNC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1,test_scaffolds
CC(C)(C)c1nc2cc(NC(=O)NCCCO)ccc2o1,test_scaffolds
O=C(NCCN1CCOCC1)Nc1cccc(Oc2ccccc2)c1,test_scaffolds
Cc1ccc(Br)cc1NC(=O)NC1CCC(O)CC1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
CCOc1cc(NC(=O)NC2CCC(O)CC2)ccc1OC,test_scaffolds
CCOc1cc(F)ccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
COCC(C)NC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1,test_scaffolds
Cc1cc(C(=O)N2CCN(CCC(=O)OC(C)C)CC2)c(C)o1,test_scaffolds
COC(=O)C(C)N1CCN(CC(=O)N2CCCc3ccccc32)CC1,test_scaffolds
Cc1nsc(N2CCN(S(=O)(=O)N3CCCC(C)C3)CC2)n1,test_scaffolds
COc1ccnc(N2Cc3c(OC)ccc(OC)c3C(O)C2)n1,test_scaffolds
COc1ccc(CN2CC(C(=O)N3CC4CCC3C4)CC2=O)cc1,test_scaffolds
O=C(CN1CCc2sccc2C1)Nc1cc[nH]n1,test_scaffolds
Cc1ccc(Cl)cc1N1CCC(CNC(=O)Cn2cccn2)C1,test_scaffolds
O=C(c1cn(-c2ccccc2)nn1)N1CCCC(n2cccn2)C1,test_scaffolds
COc1cccc(N2CCC(CNC(=O)c3c(C)oc(C)c3C)C2)c1,test_scaffolds
Cc1cc(C)n(-c2cncc(NCC3CCCO3)n2)n1,test_scaffolds
COc1cc(CNC(C)C(=O)N2CCCCC2C)cc2c1OCO2,test_scaffolds
N#Cc1ccc(CNC(=O)NCc2cccc(OCC(F)F)c2)cc1,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3cc4c(s3)CCCC4)CC2)no1,test_scaffolds
CC(C)(C)OC(=O)NCCCC(=O)Nc1ccc2ncccc2c1,test_scaffolds
O=C(Nc1ccccc1O)c1cc(-c2cccs2)n[nH]1,test_scaffolds
CC(C)NC(=O)CCNC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1,test_scaffolds
COC(CNC(=O)NCC(O)c1ccccc1F)c1ccccc1,test_scaffolds
CC(Sc1nncn1C)C(=O)OCC1CCCCO1,test_scaffolds
O=C(NCc1cccc(F)c1)NC(CO)c1ccccc1,test_scaffolds
O=C(NCc1cccc(F)c1)N(CCO)Cc1ccccc1,test_scaffolds
N#Cc1ccc(CNC(=O)NC(CO)c2ccccc2)cc1,test_scaffolds
COCc1ccccc1CNC(=O)NC(CO)c1ccccc1,test_scaffolds
COCc1cccc(CNC(=O)NC(CO)c2ccccc2)c1,test_scaffolds
NC(=O)c1cccc(CNC(=O)NC(CO)c2ccccc2)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)NC(CO)Cc2ccccc2)c1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1,test_scaffolds
C#Cc1cccc(NC(=O)NC(CO)Cc2ccccc2)c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NC(CO)Cc2ccccc2)ccc1F,test_scaffolds
O=C(Nc1cccc2cccnc12)NC(CO)Cc1ccccc1,test_scaffolds
COc1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1F,test_scaffolds
CC(C)Oc1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1,test_scaffolds
O=C(Nc1ccc(Cl)c(F)c1)NC(CO)Cc1ccccc1,test_scaffolds
CN(C)c1ccccc1NC(=O)NC(CO)Cc1ccccc1,test_scaffolds
COCc1ccccc1NC(=O)NC(CO)Cc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1C,test_scaffolds
Cc1cc(C)c(NC(=O)NC(CO)Cc2ccccc2)c(C)c1,test_scaffolds
COc1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1,test_scaffolds
CCc1cccc(C)c1NC(=O)NC(CO)Cc1ccccc1,test_scaffolds
CSc1cccc(NC(=O)NC(CO)Cc2ccccc2)c1,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)c1)NC(CO)Cc1ccccc1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)NC(CO)Cc1ccccc1,test_scaffolds
CSc1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1,test_scaffolds
O=C(Nc1ccc(F)cc1F)NC(CO)Cc1ccccc1,test_scaffolds
O=C(Nc1cc(F)ccc1F)NC(CO)Cc1ccccc1,test_scaffolds
CC(=O)c1cccc(NC(=O)NC(CO)Cc2ccccc2)c1,test_scaffolds
O=C(Nc1ccc(F)cc1Cl)NC(CO)Cc1ccccc1,test_scaffolds
O=C(Nc1c(F)cccc1F)NC(CO)Cc1ccccc1,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)NC(CO)Cc1ccccc1,test_scaffolds
COc1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1OC,test_scaffolds
O=C(Nc1ccc(F)c(Cl)c1)NC(CO)Cc1ccccc1,test_scaffolds
COc1cc(NC(=O)NC(CO)Cc2ccccc2)cc(OC)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)NC(CO)Cc2ccccc2)c1,test_scaffolds
O=C(Nc1ccc(Cl)cc1F)NC(CO)Cc1ccccc1,test_scaffolds
Cc1ccc(F)cc1NC(=O)NC(CO)Cc1ccccc1,test_scaffolds
O=C(Nc1ccc(C(F)(F)F)cc1)NC(CO)Cc1ccccc1,test_scaffolds
COc1ccc(C)cc1NC(=O)NC(CO)Cc1ccccc1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)NC(CO)Cc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)NC(CO)Cc2ccccc2)c(F)c1,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)NC(CO)Cc1ccccc1,test_scaffolds
COc1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1Cl,test_scaffolds
CCOc1ccccc1NC(=O)NC(CO)Cc1ccccc1,test_scaffolds
O=C(Nc1ccccc1OC(F)F)NC(CO)Cc1ccccc1,test_scaffolds
O=C(Nc1cccc(Cl)c1F)NC(CO)Cc1ccccc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1Cl,test_scaffolds
Cc1cc(F)ccc1NC(=O)NC(CO)Cc1ccccc1,test_scaffolds
Cc1ccc(C)c(NC(=O)NC(CO)Cc2ccccc2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1,test_scaffolds
O=C(Nc1ccc(Br)cc1)NC(CO)Cc1ccccc1,test_scaffolds
O=C(Nc1cccc(Br)c1)NC(CO)Cc1ccccc1,test_scaffolds
COc1cccc(NC(=O)NC(CO)Cc2ccccc2)c1,test_scaffolds
COc1ccccc1NC(=O)NC(CO)Cc1ccccc1,test_scaffolds
CCOc1cc(-c2ccccc2)sc1C(=O)N(C)CCC#N,test_scaffolds
CC(Oc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(O)CC1,test_scaffolds
Cc1ccc(C(C)C)c(OC(C)C(=O)N2CCC(O)CC2)c1,test_scaffolds
Cc1ccc(CNC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)s1,test_scaffolds
CC1CCCCN1C(=O)NCCCn1cccn1,test_scaffolds
CCOC1CC1C(=O)Nc1cc(C(=O)NC2CC2)ccc1C,test_scaffolds
CC(CCc1ccco1)NC(=O)C1(c2ccccc2)CC1,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3c(C)noc3C(C)C)CC2)no1,test_scaffolds
Cc1cnc(C(=O)NC2CCC3CCCCC3C2)cn1,test_scaffolds
O=C(c1n[nH]c(=O)c2ccccc12)N1CCCC2CCCCC21,test_scaffolds
CCOc1cc(CNC(=O)N2CCN(c3nccs3)CC2)ccn1,test_scaffolds
O=C1CSc2ccc(C(=O)NCCC3CC4CCC3C4)cc2N1,test_scaffolds
O=C(NCCC1CC2CCC1C2)c1cccc(-n2cnnn2)c1,test_scaffolds
CCC(NC(=O)NCc1ccc(OC)c(O)c1)c1cccc(Cl)c1,test_scaffolds
N#Cc1ccc(CNC(=O)N(CCO)Cc2ccccc2)cc1,test_scaffolds
Cc1csc(N(C)C(=O)CCCc2ccccc2)n1,test_scaffolds
CC(=O)NC1CCCN(C(=O)C(C)Oc2ccccc2Cl)C1,test_scaffolds
CC(=O)NC1CCCN(C(=O)COc2cc(C(C)C)ccc2C)C1,test_scaffolds
CC(=O)NC1CCCN(C(=O)COc2cccc(C(C)C)c2)C1,test_scaffolds
CC(=O)NC1CCCN(C(=O)COc2cccc(C#N)c2)C1,test_scaffolds
CC(=O)NC1CCCN(C(=O)COc2cc(Cl)ccc2Cl)C1,test_scaffolds
CCOC1CC1C(=O)N=c1[nH]c2ccccc2n1-c1ccccc1,test_scaffolds
CCOc1cc(NC(=O)NCC(O)c2ccc(F)cc2)ccc1OC,test_scaffolds
CCOc1cc(NC(=O)NCC(O)c2ccccc2F)ccc1OC,test_scaffolds
Cc1cccc(NC(=O)CCCc2ccccc2)c1C(N)=O,test_scaffolds
CC(C)(C)C(NC(=O)NCc1cccc(C(N)=O)c1)c1ccccc1,test_scaffolds
NC(=O)c1cccc(CNC(=O)N(CCO)Cc2ccccc2)c1,test_scaffolds
O=C(Cn1cnnn1)Nc1ccn(Cc2ccccc2)n1,test_scaffolds
CC1CN(C(=O)NCCCC2CCCC2)CCO1,test_scaffolds
CC1(C)C2CCC1(C)C(NC(=O)N1CCCC(CO)C1)C2,test_scaffolds
CC1CC(C)CN(C(=O)NC(C)C2CCCO2)C1,test_scaffolds
CCC1CCCCN1C(=O)NC(C)C1CCCO1,test_scaffolds
CN(C)C(=O)CCNC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1,test_scaffolds
CC(C)(CNC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1)C(N)=O,test_scaffolds
CC(C)(CNC(=O)Nc1cccc2cccnc12)C(N)=O,test_scaffolds
CCn1cc(NC(=O)c2ccccc2OCC2CCCO2)ccc1=O,test_scaffolds
CCC(C)N(C)C(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
N#Cc1ccc(SCC(=O)NC2CCOc3ccccc32)cc1,test_scaffolds
Cc1nn2cccnc2c1C(=O)N=c1[nH]c2ccccc2[nH]1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2c(C)nn3cccnc23)cc1,test_scaffolds
Cc1ccc(NC(=O)c2c(C)nn3cccnc23)c(Cl)c1,test_scaffolds
CCn1c2ccccc2c2cc(NC(=O)c3ccc(C)[nH]c3=O)ccc21,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1ccc(F)cc1F,test_scaffolds
Cc1ccc(-c2csc(NC(=O)c3ccc(C)[nH]c3=O)n2)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)c(=O)[nH]1,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1nc(-c2cccs2)cs1,test_scaffolds
CCc1ccc(-c2csc(NC(=O)c3ccc(C)[nH]c3=O)n2)cc1,test_scaffolds
CCCn1c(=NC(=O)c2c(C)nn3cccnc23)[nH]c2ccccc21,test_scaffolds
Cc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)c(=O)[nH]1,test_scaffolds
Cn1ccsc1=NC(=O)c1cccc2c1OCO2,test_scaffolds
Cc1ccc(-c2csc(NC(=O)c3ccc(C)[nH]c3=O)n2)c(C)c1,test_scaffolds
CCN(C(=O)c1ccc(C)[nH]c1=O)C1CCCCC1,test_scaffolds
Cc1ccc(C(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)c(=O)[nH]1,test_scaffolds
CNC(=O)C(CC(C)C)NC(=O)CSc1nc2ccccc2o1,test_scaffolds
CC(C)(C)NC(=O)c1cccc(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
CCOc1ccc(NC(=O)NC2CCC(O)CC2)cc1Cl,test_scaffolds
Cc1ccc(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c(=O)[nH]1,test_scaffolds
CCCN(CC(=O)Nc1ccccc1C)C(=O)c1ccc(C)[nH]c1=O,test_scaffolds
Cc1ccc(C(=O)N(C)C2CCC(C)CC2)c(=O)[nH]1,test_scaffolds
O=C(Nc1ccc(OC(F)F)c(F)c1)NC1CCC(O)CC1,test_scaffolds
CC(C)CNC(=O)c1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
CCCOc1ccc(Cl)cc1NC(=O)NC1CCC(O)CC1,test_scaffolds
CCOc1cc(C)ccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
CCOc1cc(C)ccc1NC(=O)NCC(O)c1ccc(F)cc1,test_scaffolds
CCOc1cc(C)ccc1NC(=O)NCC(O)c1ccccc1F,test_scaffolds
CCCOc1cc(C)ccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
CCC(C)(C)NC(=O)c1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)NCc3cccs3)cc2F)n1,test_scaffolds
CC1CN(C(=O)Nc2ccn(Cc3ccccc3)n2)CC(C)O1,test_scaffolds
CC(C)COc1ccccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
CCOc1cccc(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
CCOc1cccc(NC(=O)NCC(O)c2ccc(F)cc2)c1,test_scaffolds
CCOc1cccc(NC(=O)NCC(O)c2ccccc2F)c1,test_scaffolds
CCCOc1ccc(NC(=O)NC2CCC(O)CC2)cc1Cl,test_scaffolds
CCOc1ccc(NC(=O)NC2CCC(O)CC2)c(C)c1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
Cn1nc(C(C)(C)C)cc1C(=O)Nc1nccs1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)c3cc(-c4ccccc4)no3)c2)n[nH]1,test_scaffolds
Cn1nc(C(C)(C)C)cc1C(=O)NCCc1nc2ccccc2[nH]1,test_scaffolds
C=CCN(CC=C)S(=O)(=O)c1ccc(Cl)c2ncccc12,test_scaffolds
O=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCC1,test_scaffolds
N#CCCN(CCC#N)C(=O)CSc1nc2cc(Cl)ccc2o1,test_scaffolds
CCOc1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc(C)[nH]c1=O,test_scaffolds
Cc1ccc(C(=O)NCC(=O)OCc2ccccc2)c(=O)[nH]1,test_scaffolds
CCOC(=O)c1cnn(-c2ccc(C(=O)N3CCC3)cc2)c1C,test_scaffolds
COc1ccc(-c2n[nH]cc2CNc2cccc(OC)c2)cc1,test_scaffolds
COc1cccc(NCc2c[nH]nc2-c2ccc3c(c2)OCCO3)c1,test_scaffolds
COc1ccc(SC(C)C(=O)Nc2ccc3[nH]ncc3c2)cc1,test_scaffolds
CC(C1CC1)N(C)C(=O)c1cnn2c(-c3ccccc3)ccnc12,test_scaffolds
CC(C1CC1)N(C)C(=O)CNC(=O)c1c[nH]c2ccccc2c1=O,test_scaffolds
CC(=O)Nc1cc(NC(=O)CCc2ccncc2)ccc1F,test_scaffolds
CC(C(=O)N(C)c1ccccc1)N1CCN(C(=O)N(C)C)CC1,test_scaffolds
CC(c1ccccc1F)N1CCN(C(=O)N(C)C)CC1,test_scaffolds
CC(c1c(F)cccc1F)N1CCN(C(=O)N(C)C)CC1,test_scaffolds
OC(CSc1nnc(-c2cccs2)o1)c1cccc(F)c1,test_scaffolds
OC(CSc1nnc(-c2cccs2)o1)c1c(F)cccc1F,test_scaffolds
Cc1nc(N2CCCC2C(=O)N(C)C)c2c(CC(C)C)csc2n1,test_scaffolds
CN(Cc1nccn1C(F)F)Cc1nnnn1-c1ccccc1,test_scaffolds
CN(CCOc1ccc2ccccc2c1)Cc1nccn1C(F)F,test_scaffolds
Cc1noc(C)c1CN(C)c1ncccc1C(F)(F)F,test_scaffolds
O=S(=O)(c1ccc(N2CCC(CO)CC2)nc1)N1CCCCC1,test_scaffolds
Cc1cc(NCCOc2ccc3c(c2)OCO3)n2ncnc2n1,test_scaffolds
CCc1c(C(=O)NCCCC2CCCC2)[nH]c(C)c1C(C)=O,test_scaffolds
O=C(COc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)OCCO2,test_scaffolds
Cc1cc(OC(C)C(=O)N2CCC3(CC2)OCCO3)ccc1C(C)C,test_scaffolds
NC(=O)COc1ccc(NC(=O)c2cc(-c3cccs3)n[nH]2)cc1,test_scaffolds
Cc1sc2ncnc(N3CCC(C(N)=O)C3)c2c1C,test_scaffolds
CNC(=O)CN1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
CCOC1CC1C(=O)NCc1ccc(S(C)(=O)=O)cc1,test_scaffolds
CCc1c(C(=O)NCCNC(=O)c2cccnc2)[nH]c(C)c1C(C)=O,test_scaffolds
CC(Sc1nc(-c2ccccc2F)n[nH]1)c1nc(C2CC2)no1,test_scaffolds
CC(=O)NC1CCCN(C(=O)COc2cc(Cl)cc(Cl)c2)C1,test_scaffolds
CCN(CC(=O)NC(C)(C#N)C1CC1)Cc1c(F)cccc1F,test_scaffolds
O=C(CC1CCCC1)NCCS(=O)(=O)c1ccccc1,test_scaffolds
Cc1cc(NC(=O)c2ccc3c(c2)nc(C)n3-c2ccccc2)[nH]n1,test_scaffolds
Cc1cc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)[nH]n1,test_scaffolds
Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2Cl)[nH]n1,test_scaffolds
Cc1cc(NC(=O)CCc2c(C)nn(CC(C)C)c2C)[nH]n1,test_scaffolds
Cc1cc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)[nH]n1,test_scaffolds
Cc1cc(NC(=O)c2cn(Cc3ccccc3)nn2)[nH]n1,test_scaffolds
Cc1cc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)[nH]n1,test_scaffolds
CC(=O)c1ccc(OCCCC(=O)Nc2cc(C)n[nH]2)cc1,test_scaffolds
Cc1cc(NC(=O)Cn2nc3n(c2=O)CCCCC3)[nH]n1,test_scaffolds
CC1CN(CCCNc2ncnc3cccc(F)c23)CC(C)O1,test_scaffolds
OC(CNc1ncnc2cccc(F)c12)c1ccc(Cl)cc1,test_scaffolds
CCc1ccc(C(=O)OC(Cn2cncn2)c2ccc(Cl)cc2)o1,test_scaffolds
Cc1cc(C)n2nc(CC(=O)Nc3ccc4oc(=O)ccc4c3)nc2n1,test_scaffolds
O=C(Cc1ccc(F)c(Br)c1)Nc1ccc2[nH]ncc2c1,test_scaffolds
CCC(C)C(C(=O)N1CCC(c2nc(C)no2)CC1)c1ccccc1,test_scaffolds
CC(NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)C1CCCO1,test_scaffolds
COc1cccc(CNc2nccc(C(F)(F)F)n2)c1OC,test_scaffolds
Cc1cc(Nc2cnn(C)c2)n2c(nc3ccccc32)c1C#N,test_scaffolds
NS(=O)(=O)N1CCN(Cc2cnn(-c3ccccc3)n2)CC1,test_scaffolds
CC(c1c(F)cccc1F)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
Cc1ccc(C(CNc2cn[nH]c(=O)c2Cl)N2CCOCC2)cc1,test_scaffolds
O=C(CN1CCN(C(=O)c2ccoc2)CC1)Nc1nncs1,test_scaffolds
Cc1cc(C)n2nc(CC(=O)N(C)Cc3c(C)noc3C)nc2n1,test_scaffolds
Cc1ncsc1C(=O)OCC1CC=CCC1C,test_scaffolds
COC(=O)NCC(=O)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
CC(C)(C#N)C(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CN(C)C(=O)Cc1nc(-c2cc(Cl)ccc2Cl)cs1,test_scaffolds
CN(C)C(=O)Cc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
CN(C)C(=O)Cc1nc(-c2cccc(C(F)(F)F)c2)cs1,test_scaffolds
O=C1CCCN1c1cccc(-c2csc(-c3cnccn3)n2)c1,test_scaffolds
CCc1ccc(S(=O)(=O)N(C)CCc2ccccn2)s1,test_scaffolds
CN(CC1CC1)S(=O)(=O)c1c(F)cccc1F,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC2CC2)c(C)c1,test_scaffolds
Cc1ccc(C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)cc1C,test_scaffolds
CC(=O)NCCCCCC(=O)Nc1ccc2ncccc2c1,test_scaffolds
CCOC(=O)C1C2CCC(O)C2CN1C(=O)OCc1ccccc1,test_scaffolds
COC(=O)C1CC(=O)CCN1C(=O)OCc1ccccc1,test_scaffolds
Cc1cc(F)c2c(c1)CCCN2C(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
CC(=O)Nc1nc2ccccc2c2c1ncn2CC(C)C,test_scaffolds
O=C(Cn1cnnn1)Nc1ccc(C(=O)NC2CCCC2)cc1,test_scaffolds
COC(=O)c1cccc(S(=O)(=O)N2CC(C)c3ccccc32)c1,test_scaffolds
COc1cc(C)c(S(=O)(=O)N2CC(C)c3ccccc32)cc1OC,test_scaffolds
COCCOc1ccc(S(=O)(=O)N2CC(C)c3ccccc32)cc1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)N2CC(C)c3ccccc32)c1,test_scaffolds
COc1ccc(S(=O)(=O)N2CC(C)c3ccccc32)cc1OC,test_scaffolds
CC1CN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c2ccccc21,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N2CC(C)c3ccccc32)cc1,test_scaffolds
CC1CN(S(=O)(=O)c2ccc(C(N)=O)cc2)c2ccccc21,test_scaffolds
COc1ccccc1S(=O)(=O)N1CC(C)c2ccccc21,test_scaffolds
CC1CN(S(=O)(=O)c2c(F)cccc2F)c2ccccc21,test_scaffolds
CC1CN(S(=O)(=O)c2cccc(C#N)c2)c2ccccc21,test_scaffolds
CC1CN(S(=O)(=O)c2ccccc2)c2ccccc21,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)N2CC(C)c3ccccc32)cc1,test_scaffolds
CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccccc21,test_scaffolds
CC1CN(S(=O)(=O)c2cccc(F)c2)c2ccccc21,test_scaffolds
CC1CN(S(=O)(=O)c2ccccc2F)c2ccccc21,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N2CC(C)c3ccccc32)cc1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)N2CC(C)c3ccccc32)c1,test_scaffolds
COc1ccc(-c2cc(-c3ccc(C)s3)nc(N)n2)cc1,test_scaffolds
COc1ccc(-c2cc(-c3cccs3)nc(N)n2)c(OC)c1,test_scaffolds
COc1ccc(-c2cc(-c3ccc(C)s3)nc(N)n2)c(OC)c1,test_scaffolds
COc1ccc(OC)c(-c2cc(-c3cccs3)nc(N)n2)c1,test_scaffolds
COc1ccc(OC)c(-c2cc(-c3ccc(C)s3)nc(N)n2)c1,test_scaffolds
COc1cccc(-c2cc(-c3ccc(C)s3)nc(N)n2)c1,test_scaffolds
CC1CN(c2ccccc2NC(=O)Cn2cnnn2)CC(C)O1,test_scaffolds
COc1ccccc1-c1cc(-c2cccs2)nc(N)n1,test_scaffolds
COc1ccccc1-c1cc(-c2ccc(C)s2)nc(N)n1,test_scaffolds
COc1ccc(-c2cc(-c3cccs3)nc(N)n2)cc1OC,test_scaffolds
COc1ccc(-c2cc(-c3sccc3C)nc(N)n2)cc1OC,test_scaffolds
COc1ccc(-c2cc(-c3ccc(C)s3)nc(N)n2)cc1OC,test_scaffolds
Cc1ccsc1-c1cc(-c2cccs2)nc(N)n1,test_scaffolds
COc1cccc(-c2cc(-c3cccs3)nc(N)n2)c1OC,test_scaffolds
Cc1ccc(-c2cc(-c3cccs3)nc(N)n2)s1,test_scaffolds
COc1ccc(-c2cc(-c3cccs3)nc(N)n2)c(OC)c1OC,test_scaffolds
COc1cc(-c2cc(-c3cccs3)nc(N)n2)cc(OC)c1OC,test_scaffolds
COc1ccccc1N(C)C(=O)CCCc1ccccc1,test_scaffolds
CCOC(=O)c1cn[nH]c1-c1ccc2c(c1)OCO2,test_scaffolds
CCOC(=O)c1cn[nH]c1COc1cccc2ccccc12,test_scaffolds
Fc1ccccc1OCCNc1ccccc1-n1cccn1,test_scaffolds
CCc1noc(CNc2cc(C(=O)NC3CC3)ccc2C)n1,test_scaffolds
CCc1noc(CNc2ccc(Cl)cc2C(=O)N2CCCC2)n1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2ccc(C#N)c(Cl)c2)[nH]1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2ccc(C#N)c(Cl)c2)s1,test_scaffolds
CCCN(CC(=O)OC)S(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
COCc1cccc(CNS(=O)(=O)N2CCc3ccccc3C2)c1,test_scaffolds
CC1CCC(C(N)=O)CN1S(=O)(=O)Cc1cccc(C#N)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CC(C(N)=O)CCC2C)c2cccnc12,test_scaffolds
Cn1nnnc1SCCC(=O)NCc1nc2ccccc2n1C,test_scaffolds
CC(C)Cc1cc(C(=O)Nc2nccs2)[nH]n1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NC2CCC(O)CC2)cc1Cl,test_scaffolds
COc1ccc(Br)cc1NC(=O)NCC1CCCO1,test_scaffolds
COc1cc(C)ccc1NC(=O)NCC1CCCO1,test_scaffolds
COc1ccc(Br)cc1NC(=O)NC1CCC(O)CC1,test_scaffolds
COc1cc(C)ccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
COc1cc(C)ccc1NC(=O)NCC(O)c1ccc(F)cc1,test_scaffolds
COc1cc(C)ccc1NC(=O)NCC(O)c1ccccc1F,test_scaffolds
NC(=O)NC(CC(=O)N1CCOc2ccccc21)c1cccs1,test_scaffolds
COc1ccc(C(=O)CCCC(=O)N2CCOc3ccccc32)cc1,test_scaffolds
CCOC(=O)CNC(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
CCc1noc(C(C)Sc2nncn2CCOC)n1,test_scaffolds
COCC(C)NC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CCc1noc(C(C)Sc2nnc(C(C)(C)C)n2N)n1,test_scaffolds
CC(C(=O)Nc1ccccc1NC(=O)c1ccccc1)n1cccn1,test_scaffolds
COc1cc(C(=O)N2CCN(C(C)c3cccnc3)CC2)ccc1C,test_scaffolds
CN(CCCNS(=O)(=O)c1cccnc1)c1ccccc1,test_scaffolds
O=S(=O)(Oc1ccc(Oc2ccccn2)cc1)c1cccnc1,test_scaffolds
O=S(=O)(c1cccnc1)N(Cc1ccccc1)c1ccccc1,test_scaffolds
CCN(CC)C(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1ccn2c(=O)c(C(=O)NC(C)(C)CC(C)(C)C)cnc2c1,test_scaffolds
Cc1ccc2oc(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)cc2c1,test_scaffolds
COC(=O)C(C)NC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
COC(=O)C(NS(=O)(=O)c1ccc(C)c2ncccc12)C(C)C,test_scaffolds
CC(COc1ccc(F)cc1)NC(=O)NCCc1ccccn1,test_scaffolds
CC(C)NC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
COCC(C)NC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
Cc1cc(NC(=O)CCCOc2cccc(F)c2)n(C)n1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(OCc3ccccc3Cl)cc2)cn1,test_scaffolds
COCCn1nc(C(=O)Nc2cc(-c3cccs3)n[nH]2)ccc1=O,test_scaffolds
N#Cc1ccc(N2CCN(C(=O)CC3CCCCC3)CC2)nc1,test_scaffolds
N#Cc1ccc(N2CCN(C(=O)Cc3ccccc3Cl)CC2)nc1,test_scaffolds
Cc1ccc(CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1,test_scaffolds
CCOC1CCN(C(=O)C(C)Oc2ccc(Cl)cc2Cl)CC1,test_scaffolds
CCOC1CCN(C(=O)c2cccc(Oc3ccccc3)c2)CC1,test_scaffolds
CCOC1CCN(C(=O)COc2cc(C)ccc2C(C)C)CC1,test_scaffolds
CCOC1CCN(C(=O)C(C)Oc2ccc(C(C)(C)C)cc2)CC1,test_scaffolds
CCOC1CCN(C(=O)COc2ccccc2C(C)(C)C)CC1,test_scaffolds
CCOC1CCN(C(=O)COc2ccccc2C(C)CC)CC1,test_scaffolds
CCOC1CCN(C(=O)C(C)Oc2ccc(OC)cc2)CC1,test_scaffolds
CC(Sc1nnnn1C1CC1)C(=O)N=c1[nH]c2ccccc2[nH]1,test_scaffolds
O=C(CCC(=O)c1ccc(F)cc1F)OCc1ccc2c(c1)OCO2,test_scaffolds
COCCOc1ccc(NC(=O)NC2CCC(O)CC2)cc1Cl,test_scaffolds
O=C(NCCCO)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
C=CCNC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
CC(C)CNC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
CCCNC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
CCCN(CCO)C(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
CCN(CC)C(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
COCCN(C)C(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
Cc1ccn2c(=O)c(C(=O)Nc3cccnc3-n3cccn3)cnc2c1,test_scaffolds
CC(C)C(CNC(=O)c1sccc1-n1cnnn1)c1ccccc1,test_scaffolds
CC(NC(=O)c1ccc2c(c1)CCCC2)c1ccc(NC(N)=O)cc1,test_scaffolds
CC(C)NC(=O)Nc1ccccc1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
CC(C)(CNC(=O)CSc1nc2ccccc2o1)C(N)=O,test_scaffolds
CN(C)c1c(Cl)cccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CN(C)c1c(Cl)cccc1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
CCOCCNC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CCC(C)NC(=O)CCNC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
CCOC(=O)CNC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
Cc1cc(C)n2nc(CC(=O)NCCc3nnc4n3CCC4)nc2n1,test_scaffolds
CCCNC(=O)CCNC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
Cc1cnn(-c2ccc(C(=O)N(C)CCc3ccccn3)cc2)c1,test_scaffolds
CN(CCc1ccccn1)C(=O)c1cccc(OCc2cccnc2)c1,test_scaffolds
CC1(C)Cc2cccc(OCC(=O)NCC(=O)N3CCCCC3)c2O1,test_scaffolds
CC(Cn1cncn1)NC(=O)c1ccc2c(c1)CCCC2,test_scaffolds
CC(Cn1cncn1)NC(=O)Cc1ccc2c(c1)CCCC2,test_scaffolds
Cn1ccnc1SCc1nnnn1-c1ccc(OC(F)F)cc1,test_scaffolds
CC(C)Oc1nnc(SCC(=O)N2CCCCCC2)s1,test_scaffolds
Cc1nc(Cn2cnc3c(Cl)cc(Cl)cc3c2=O)oc1C,test_scaffolds
Cc1ccc(O)c(NC(=O)c2cc(-c3cccs3)n[nH]2)c1,test_scaffolds
Cc1ccc(O)c(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)c1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2cc(C)ccc2O)c1,test_scaffolds
Cc1ccc(O)c(NC(=O)c2ccc(-n3nc(C)cc3C)nc2)c1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cc(C)ccc3O)CC2=O)c(F)c1,test_scaffolds
Cc1ccc(O)c(NC(=O)C2CC(=O)N(c3ccc(F)cc3F)C2)c1,test_scaffolds
Cc1ccc(O)c(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1,test_scaffolds
CCc1ccc(N2CC(C(=O)Nc3cc(C)ccc3O)CC2=O)cc1,test_scaffolds
O=C(OCC1CC1)C1CCN(c2nc3ccccc3o2)CC1,test_scaffolds
C=CCn1nnnc1SC(C)C(=O)N(C)Cc1ccccc1,test_scaffolds
C=CCn1nnnc1SCc1csc(C)n1,test_scaffolds
C=CCn1nnnc1SCC(=O)N1CC(C)OC(C)C1,test_scaffolds
C=CCn1nnnc1SCC(=O)N(C)Cc1ccccc1C,test_scaffolds
O=C(CSc1nnc(N2CCCC2)s1)N1CCCCCC1,test_scaffolds
CSc1cc(C(=O)Oc2ccc(NC(C)=O)cc2)ccn1,test_scaffolds
CCC1CCCCC1NC(=O)c1ccnc(SC)c1,test_scaffolds
O=C(c1ccc(OCC2CC2)cc1)N1CCC(O)CC1,test_scaffolds
C=CCOc1cccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c1,test_scaffolds
Cc1csc(NC(=O)c2cc(CC(C)C)n[nH]2)n1,test_scaffolds
CC(c1ccco1)N(C(=O)c1n[nH]c(=O)c2ccccc12)C1CC1,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
OC(CNc1ncccc1C(F)(F)F)COc1ccc(F)cc1,test_scaffolds
N#Cc1cccnc1NCC(O)COc1ccc(F)cc1,test_scaffolds
CCCC(C)(NC(=O)Cc1cccc2cccnc12)C(=O)OC,test_scaffolds
CC(=O)c1ccccc1NC(=O)C1(C#N)CCCCC1,test_scaffolds
CNC(=O)c1ccc(NC(=O)C2(C#N)CCCCC2)cc1,test_scaffolds
Cc1nc2cc(NC(=O)Nc3cccc(-c4nnco4)c3)ccc2o1,test_scaffolds
Cc1ccc(C(=O)N2CCC(NC(=O)c3ccoc3)CC2)cc1,test_scaffolds
O=C(NC1CCN(C(=O)NC2CCCCC2)CC1)c1ccoc1,test_scaffolds
O=C(Cn1c(-c2cccs2)noc1=O)N1CCc2ccccc21,test_scaffolds
O=C(Cn1c(-c2cccs2)noc1=O)c1ccc(Cl)cc1,test_scaffolds
Cc1cc(C)c(C(=O)Cn2c(-c3cccs3)noc2=O)cc1C,test_scaffolds
COC(=O)c1ccc(Cn2c(-c3cccs3)noc2=O)o1,test_scaffolds
Cc1csc(NC(=O)CCc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)n1,test_scaffolds
CN(CCC#N)C(=O)c1cccc(S(=O)(=O)NCC2CC2)c1,test_scaffolds
O=C(COc1ccc(Oc2ccccc2)cc1)Nc1cc[nH]n1,test_scaffolds
COC(=O)c1cccc(OCCSc2nnc(C)s2)c1,test_scaffolds
COCCCc1nc(-c2ccc(F)cc2F)c(C)s1,test_scaffolds
O=C(c1cccc(N2CCCC2=O)c1)c1cc2cc3c(cc2o1)OCO3,test_scaffolds
Cc1nnc(SCc2csc(CCC(C)C)n2)s1,test_scaffolds
CC(C#N)(NC(=O)Cn1c(-c2ccccc2)noc1=O)C1CC1,test_scaffolds
COc1ncccc1C(=O)Nc1cccnc1N1CCOCC1,test_scaffolds
CC(C)c1nc2ccc(NCC(=O)N3CCNC(=O)C3)cc2s1,test_scaffolds
Cc1cccc(SCCOc2ccc(S(N)(=O)=O)cc2)c1,test_scaffolds
NC(=O)c1ccc(NC(=O)c2cccc3c2OCCO3)cc1,test_scaffolds
COc1ncccc1C(=O)N1CCC(OCCc2ccccc2)CC1,test_scaffolds
CN(CCCC(=O)Nc1cccc2cccnc12)C(=O)OC(C)(C)C,test_scaffolds
CC(c1cccnc1)N(C)C(=O)c1ccc(N2CCNC2=O)cc1,test_scaffolds
COc1ncccc1C(=O)NCCC(=O)Nc1cccc(C)n1,test_scaffolds
C#CCN(Cc1ccc(F)cc1)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
C#CCN(Cc1ccc(F)cc1)C(=O)C(C)NC(=O)c1ccco1,test_scaffolds
C#CCCN1CCN(c2cc(C)c(C#N)c3nc4ccccc4n23)CC1,test_scaffolds
O=C(Nc1cc[nH]n1)C1CCN(C(=O)OCc2ccccc2)CC1,test_scaffolds
Cc1ccc(C)c(OCCOc2cccc(CC(N)=O)c2)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)NC2CCN(CC(F)(F)F)C2)o1,test_scaffolds
COCCCCC(=O)N1CCCC1c1nc2ccc(C)cc2[nH]1,test_scaffolds
Cn1ncc(C(=O)NCCN2CCCS2(=O)=O)c1-n1cccc1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2c3ccccc3CC2C(N)=O)cc1,test_scaffolds
NC(=O)C1Cc2ccccc2N1S(=O)(=O)c1cc(F)cc(F)c1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C(N)=O)c1,test_scaffolds
N#Cc1ccc(S(=O)(=O)N2c3ccccc3CC2C(N)=O)cc1,test_scaffolds
COc1ccncc1NC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
COC(C(=O)NCc1cccc(N(C)C)c1)c1ccccc1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NCc1cccc(N(C)C)c1,test_scaffolds
CN(C)c1cccc(CNC(=O)NCc2ccccc2F)c1,test_scaffolds
COc1cccc(CNC(=O)NCc2cccc(N(C)C)c2)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(N(C)C)c2)cc1OC,test_scaffolds
CCC(NC(=O)NCc1cccc(N(C)C)c1)c1ccc(OC)cc1,test_scaffolds
CC(NC(=O)NCc1cccc(N(C)C)c1)c1ccccc1,test_scaffolds
Cn1cnnc1SCc1nn(-c2ccccc2)c2c1CCC2,test_scaffolds
CC(C)CCC(=O)N1CCC(n2cncn2)CC1,test_scaffolds
Cc1ccc(F)cc1S(=O)(=O)NCC(=O)Nc1cccc(F)c1,test_scaffolds
O=C(CNS(=O)(=O)c1cccnc1)Nc1cccc(F)c1,test_scaffolds
COC(C(=O)Nc1ccc(-n2ccnc2)c(Cl)c1)c1ccccc1,test_scaffolds
O=C1CN(c2ccc(NC(=O)c3ccnc(F)c3)cn2)CCN1,test_scaffolds
CCc1ccc(C(=O)N(CCC#N)Cc2cccnc2)o1,test_scaffolds
Cc1[nH]ncc1CCCNc1c(F)cc(C#N)cc1F,test_scaffolds
O=C(Nc1cccc(NC(=O)N2CCCC2)c1)c1ccoc1,test_scaffolds
CC(C)n1nccc1NC(=O)c1nccc2ccccc12,test_scaffolds
CCCC(=O)Nc1cccc(CNC(=O)c2nccc3ccccc23)c1,test_scaffolds
CC(C)c1cc(NC(=O)c2nccc3ccccc23)[nH]n1,test_scaffolds
COc1ccc(N(C)C(=O)c2nccc3ccccc23)cn1,test_scaffolds
COc1cc(CNC(=O)c2nccc3ccccc23)cc(OC)c1O,test_scaffolds
C=CCN(Cc1cccc(C#N)c1)C(=O)c1nccc2ccccc12,test_scaffolds
Cc1cccc(CCNC(=O)NCc2ccc3c(c2)OCO3)c1,test_scaffolds
O=C(NCc1ccccc1)NCc1ccc(OCC2CC2)nc1,test_scaffolds
O=C(NCc1ccc(OCC2CC2)nc1)NCc1ccccc1Cl,test_scaffolds
Cc1cccc(CNC(=O)NCc2ccc(OCC3CC3)nc2)c1,test_scaffolds
O=C(CCCNC(=O)C1CC1)Nc1ccc(-c2ncc[nH]2)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)cc1F,test_scaffolds
COc1cc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)ccc1C,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)cc1,test_scaffolds
CC(C)CC(=O)NCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CC(C)CC(NC(=O)NC1CC1)C(=O)N1CCC(CO)CC1,test_scaffolds
COC(=O)C(NC(=O)Cc1cccc(C)c1)c1ccccc1,test_scaffolds
CC(C)N(C(=O)C1COCCO1)c1cccc(C#N)c1,test_scaffolds
O=C(NCc1ccc(OC2CCCCC2)cc1)c1ccoc1,test_scaffolds
O=C(NCCC1=CCCCC1)NC1CCCOc2ccccc21,test_scaffolds
CC1CCC(NC(=O)Nc2cccc(CN3CCCCC3=O)c2)CC1,test_scaffolds
O=C(NCc1cccs1)Nc1cccc(CN2CCCCC2=O)c1,test_scaffolds
O=C(Nc1cccc(CN2CCCCC2=O)c1)NC1CCC(O)CC1,test_scaffolds
CC(C)c1noc(CCCNC(=O)NC2CCCCCC2)n1,test_scaffolds
CN(C)c1cc(C(=O)Nc2ccccc2N2CCOC2=O)ccn1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)cn1,test_scaffolds
CN1CC(NC(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)CC1=O,test_scaffolds
CN(CCCNC(=O)Nc1ccn(C)n1)c1ccccc1,test_scaffolds
Cn1ccc(NC(=O)NCC(=O)N2CCCC2)n1,test_scaffolds
CCc1ccc(C(=O)NS(=O)(=O)N2CCCc3ccccc32)o1,test_scaffolds
NS(=O)(=O)c1ccc(-c2csc(-c3ccccc3)n2)cc1,test_scaffolds
COc1ccc(-c2nc(-c3ccc(S(N)(=O)=O)cc3)cs2)cc1,test_scaffolds
CNc1nc(-c2ccc(S(N)(=O)=O)cc2)cs1,test_scaffolds
NS(=O)(=O)c1ccc(-c2csc(-c3cccc(F)c3)n2)cc1,test_scaffolds
COCCN(Cc1ccccc1)C(=O)Cc1ccccc1O,test_scaffolds
O=C(Cc1ccccc1O)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
CCCC(=O)Nc1cccc(CNC(=O)Cc2ccccc2O)c1,test_scaffolds
COCCC(C)NC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
CC(C)(C(=O)NCCN1CCCS1(=O)=O)c1ccccc1F,test_scaffolds
O=C(CCn1cncn1)NCc1ccc(Oc2ccccc2)cc1,test_scaffolds
COc1ccc(-n2nnnc2SC2CCCC2)cc1,test_scaffolds
O=C(Cc1ccccc1O)Nc1ccccc1C(=O)N1CCCCC1,test_scaffolds
COc1cc(CN(C(=O)Nc2cc(F)ccc2C)C2CC2)ccc1O,test_scaffolds
COc1cc(CN(C(=O)Nc2c(C)cccc2C)C2CC2)ccc1O,test_scaffolds
CCN(CC)C(=O)Cn1c(-c2ccccc2C)noc1=O,test_scaffolds
CCNC(=O)Cn1c(-c2ccccc2C)noc1=O,test_scaffolds
Cc1csc(NC(=O)CSc2nnnn2CC(F)(F)F)n1,test_scaffolds
CCOC(=O)Cc1csc(NC(=O)c2cc(C)nn2CC)n1,test_scaffolds
Cc1ccc(N(C)C(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,test_scaffolds
Cc1ccc(N(C)C(=O)c2ccc(-n3nc(C)cc3C)nc2)cc1,test_scaffolds
Cc1ccc(N(C)C(=O)CN(C)S(=O)(=O)c2ccccc2)cc1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)N(C)c1ccc(C)cc1,test_scaffolds
CC(=O)Nc1ccc(Br)cc1NC(=O)C1COCCO1,test_scaffolds
CCn1c(C2CCCN2C(=O)CCCCOC)nc2ccccc21,test_scaffolds
O=C(NCc1ccc(F)c(Cl)c1)c1cccc(N2CCOC2=O)c1,test_scaffolds
COc1ccc(N(C(=O)C2COCCO2)C(C)C)cc1F,test_scaffolds
CC1CN(S(=O)(=O)c2cccc(F)c2F)c2ccccc21,test_scaffolds
O=S(=O)(c1cccc(F)c1F)N1CCc2ccc(F)cc21,test_scaffolds
NC(=O)C1Cc2ccccc2N1S(=O)(=O)c1cccc(F)c1F,test_scaffolds
CCc1ccc(S(=O)(=O)N2c3ccccc3CC2C(N)=O)cc1,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCCCC2CC(N)=O)[nH]n1,test_scaffolds
NC(=O)CC1CCCCN1C(=O)c1ccn(-c2ccccc2F)n1,test_scaffolds
NC(=O)CC1CCCCN1C(=O)c1ccn(-c2ccc(F)cc2)n1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)COc2ccc(C)nc2)c1C,test_scaffolds
CC1CC(N2CCN(c3ccccc3C#N)CC2)C(=O)O1,test_scaffolds
O=C1CN(S(=O)(=O)Cc2cccc(C(F)(F)F)c2)CCN1,test_scaffolds
Cc1cccc(CS(=O)(=O)N2CCNC(=O)C2)c1,test_scaffolds
O=C1CN(S(=O)(=O)Cc2ccccc2F)CCN1,test_scaffolds
NC(=O)C1(CNS(=O)(=O)CC2CCCCC2)CCOCC1,test_scaffolds
O=C(CNS(=O)(=O)c1cccnc1)Nc1ccc(F)cc1,test_scaffolds
Cc1ccc(F)c(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2)c1,test_scaffolds
Cc1ccc(F)cc1S(=O)(=O)NCC(=O)Nc1ccc(F)cc1,test_scaffolds
O=C(CNS(=O)(=O)c1cc(F)cc(F)c1)Nc1ccc(F)cc1,test_scaffolds
CCc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
COc1ccccc1S(=O)(=O)NCC(=O)Nc1ccc(F)cc1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1Cl)Nc1ccc(F)cc1,test_scaffolds
CCc1cccc(NC(=O)CNS(=O)(=O)c2cccnc2)c1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)NC2CCCCC2O)cc1,test_scaffolds
O=C(CC1CCCCC1)NCCNC(=O)N1CCCC1,test_scaffolds
O=C(CC1CCCC1)NCCNC(=O)NC1CCCC1,test_scaffolds
Cc1ccc(CNC(=O)NCCNC(=O)CC2CCCC2)cc1,test_scaffolds
COc1ccccc1CNC(=O)NCc1ccc(F)c(Cl)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(OC)c(OC)c2)cc1C,test_scaffolds
COc1ccc(CNC(=O)NCc2ccccc2OC)cc1C,test_scaffolds
O=C(CC1CCCC1)NCCNC(=O)NCc1ccccc1Cl,test_scaffolds
O=C(CC1CCCC1)NCCNC(=O)NCc1ccc(Cl)cc1,test_scaffolds
Cc1ccccc1C(C)NC(=O)NCCNC(=O)CC1CCCC1,test_scaffolds
CN(Cc1ccccc1)C(=O)NCCNC(=O)CC1CCCC1,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(C)c2)cc1C,test_scaffolds
CCC(NC(=O)NCc1ccc(OC)c(C)c1)c1ccc(OC)cc1,test_scaffolds
CCOC(=O)CN(C)C(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CCn1c(C(C)NC(=O)Cc2ccccc2O)nc2ccccc21,test_scaffolds
C=CCN(Cc1cccc(C#N)c1)C(=O)Cc1ccccc1O,test_scaffolds
CCC(CC)(CNC(=O)c1nccnc1N)c1ccc(Cl)cc1,test_scaffolds
CC(C)NC(=O)NCC1(c2ccc3c(c2)OCO3)CC1,test_scaffolds
NS(=O)(=O)c1ccc(OCCSc2cccc(Cl)c2)cc1,test_scaffolds
CC(=O)N(CCC(=O)OC1CCCCC1)Cc1ccccc1,test_scaffolds
Cc1ccc(C(=O)NCC(=O)Nc2ccc(-n3cncn3)cc2)cn1,test_scaffolds
NC(=O)N1CCCN(C(=O)CCOc2ccc(Cl)cc2)CC1,test_scaffolds
NC(=O)N1CCCN(C(=O)c2sccc2-c2ccccc2)CC1,test_scaffolds
CC1CC(C)CN(S(=O)(=O)N2CCCN(C(N)=O)CC2)C1,test_scaffolds
COc1ccc(OC)c(-n2nnnc2SC2CCCC2)c1,test_scaffolds
CN(C(=O)C1CCN(C(=O)N2CCCC2)CC1)c1ccccc1F,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)N(C)c3ccccc3F)c(C)n2n1,test_scaffolds
CCOCc1cccc(NC(=O)C2COCCO2)c1,test_scaffolds
Cc1csc(CCCNC(=O)c2cccnc2N2CCCCC2)n1,test_scaffolds
COc1ccc(CN2CC(C(=O)N3CCC3)CC2=O)cc1,test_scaffolds
Cc1cc(C(=O)N2CCOC(C(N)=O)C2)sc1-c1ccc(F)cc1,test_scaffolds
COc1ccncc1NC(=O)c1nccc2ccccc12,test_scaffolds
COc1ccc(OC)c(CN2CCN(c3nccnc3C#N)CC2)c1,test_scaffolds
N#Cc1nccnc1NCCCN1CCCCCC1=O,test_scaffolds
N#Cc1nccnc1NCC(c1ccccc1)c1ccccc1,test_scaffolds
CCN(Cc1ccoc1)S(=O)(=O)CC1CCCCC1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccccc2)c(C(F)(F)F)c1,test_scaffolds
O=C(NCc1ccccc1)NCc1cccc(OCC(F)F)c1,test_scaffolds
CCc1nc(CCNC(=O)NCCc2ccccc2)cs1,test_scaffolds
Cc1ccccc1C1(CNC(=O)NCc2ccc3c(c2)OCO3)CC1,test_scaffolds
CC(NC(=O)NCc1cccs1)C(=O)N1CCc2ccccc21,test_scaffolds
NC(=O)c1cccc(CCNC(=O)NCCc2cccs2)c1,test_scaffolds
CC1CN(C(=O)NCCc2csc(C(C)C)n2)CC(C)O1,test_scaffolds
CCc1nc(CCNC(=O)N2CC(C)OC(C)C2)cs1,test_scaffolds
Cc1cccc(CNC(=O)NCC(=O)N2CCc3ccccc3C2)c1,test_scaffolds
CCOc1ccc(NC(=O)NCCc2cccc(C(N)=O)c2)cc1,test_scaffolds
COc1ccc(NC(=O)N2CCCC2)cc1-n1nnnc1C,test_scaffolds
Cc1cccc(CC(=O)NCCN2CCCS2(=O)=O)c1,test_scaffolds
Cc1sc(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccccc1,test_scaffolds
NS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)cs2)cc1,test_scaffolds
CC(C)(C)Sc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
CC(C)(C)Sc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1,test_scaffolds
Cc1ccc(NC(=O)NCC2CCCO2)cc1OCC(F)F,test_scaffolds
OCc1ccc(Cl)c(NCc2nc(-c3cccs3)no2)c1,test_scaffolds
CCC(Sc1nc2ccccc2n1-c1ccccc1)C(N)=O,test_scaffolds
CCC(Sc1nc2ccccc2n1-c1ccc(OC)cc1)C(N)=O,test_scaffolds
CCC(Sc1cc(C)c2ccccc2n1)C(N)=O,test_scaffolds
Cc1cccc(C2(CNC(=O)CN(C)S(C)(=O)=O)CCCC2)c1,test_scaffolds
CC(=O)Nc1nc(C(=O)OCC2(C)COC2)cs1,test_scaffolds
COCCC(=O)Nc1nc(-c2ccc(OC(F)F)cc2)c(C)s1,test_scaffolds
COCCC(=O)N(Cc1cccc(F)c1)CC1CCCO1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)N(C)c1cccc(C)c1,test_scaffolds
COCCC(=O)Nc1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
NC(=O)CCC1CCCN(C(=O)c2ccn(-c3ccccc3F)n2)C1,test_scaffolds
NC(=O)CCC1CCCN(C(=O)c2ccn(-c3ccc(F)cc3)n2)C1,test_scaffolds
COCCCCC(=O)Nc1cccc2ccc(C)nc12,test_scaffolds
Cc1ccc2cccc(NC(=O)c3cnn(-c4ccccc4)c3C)c2n1,test_scaffolds
CCOC(=O)N1CCCC(C(=O)Nc2cccc3ccc(C)nc23)C1,test_scaffolds
COCCN(Cc1ccccc1)C(=O)Cc1cccc(Cl)c1,test_scaffolds
O=C(Cc1c[nH]c2cc(Cl)ccc12)NCC1CN2CCCC2CO1,test_scaffolds
COc1nc(C(=O)NC2CC2C)cc2ccccc12,test_scaffolds
CC1CC1NC(=O)c1csc(-c2ccccc2F)n1,test_scaffolds
CC1CC1NC(=O)C1CCCN(C(=O)CCOc2ccccc2)C1,test_scaffolds
CSc1nc(C(=O)NC2CC2C)c2ccccn12,test_scaffolds
CC1CC1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,test_scaffolds
Cc1ccccc1-n1c(C)nnc1SCC(=O)Nc1cccnc1,test_scaffolds
CC(C)=CC1C(C(=O)N2CCNC(=O)C2C)C1(C)C,test_scaffolds
NS(=O)(=O)c1ccc(-c2csc(-c3cccc(O)c3)n2)cc1,test_scaffolds
CC1(C)COC(=O)C1OC(=O)C1CC1c1ccccc1C(F)(F)F,test_scaffolds
Cc1nnc(SCCOc2ccc(F)cc2)s1,test_scaffolds
Cc1nnc(SCCOc2ccccc2F)s1,test_scaffolds
Fc1ccc(OCCSc2nncs2)cc1,test_scaffolds
COc1ccc(OCCSc2nncs2)cc1,test_scaffolds
Cc1csc(SC(C)C(=O)N2CCCCC2)n1,test_scaffolds
COc1cccc(OC)c1OCCOc1ccc(F)cc1,test_scaffolds
O=C(NCc1nc2ccccc2[nH]1)C1COc2ccccc2O1,test_scaffolds
CC1CCC(NC(=O)CSc2nnc(-c3ccco3)n2N)CC1,test_scaffolds
OC(COCc1ccccc1F)Cn1cnc2ccccc21,test_scaffolds
Cc1nc2ccccc2n1CC(O)COCc1cccs1,test_scaffolds
CN(C(=O)Nc1ccc(Cl)cc1)C1CCCCC1O,test_scaffolds
Cc1nc2ncnn2c2ccn(Cc3ccccn3)c(=O)c12,test_scaffolds
CSc1nnc(NC(=O)c2cc(C)ccc2C)s1,test_scaffolds
CN(C(=O)Nc1cccc(Cl)c1)C1CCCCC1O,test_scaffolds
Cc1cccc(-c2noc(CNC(=O)C3CCCC3)n2)c1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(Cl)cc2F)cc1N1CCCC1=O,test_scaffolds
Cc1ccc(-c2noc(CNC(=O)C3CCCC3)n2)cc1,test_scaffolds
O=C(NCc1nc(-c2ccccc2Cl)no1)C1CCCC1,test_scaffolds
O=C(NCCCc1ccco1)Nc1ccc(Cl)cc1,test_scaffolds
Cc1nc2nc(C)c3c(=O)n(-c4ccncc4)ccc3n2n1,test_scaffolds
Cc1nc2ncnn2c2ccn(CCCN3CCOCC3)c(=O)c12,test_scaffolds
O=C(NCCOCc1ccccc1)c1cccs1,test_scaffolds
O=C1CC(c2cccs2)c2cnn(C3CCCC3)c2N1,test_scaffolds
Cc1ccccc1-c1noc(CNC(=O)C2CCCC2)n1,test_scaffolds
CC1CCN(C(=O)c2ccccc2NC(=O)CC2CCCC2)CC1,test_scaffolds
O=C(CCc1ccc2c(c1)OCO2)NCc1cccc(F)c1,test_scaffolds
O=C(c1cnccn1)N1CCN(c2ccnc(N3CCCC3)n2)CC1,test_scaffolds
O=C1CC(c2cccs2)c2c(O)nn(C3CCCC3)c2N1,test_scaffolds
CCC(NC(=O)Cc1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CCOc1ccc(CNC(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
CS(=O)(=O)N1CCN(c2ccnc(N3CCOCC3)n2)CC1,test_scaffolds
Cc1ccc(C(=O)NCc2ccccc2CN2CCOCC2)c(C)c1,test_scaffolds
COc1cccc(OCCNC(=O)Nc2ccccc2)c1,test_scaffolds
O=C(NCCOCc1ccccc1)Nc1ccccc1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(C)cc2)cc1C,test_scaffolds
Cc1ccc(-c2noc(CN(C)C(=O)C3CCCC3)n2)cc1,test_scaffolds
O=C(Cn1ncc(N2CCCCC2)c(Cl)c1=O)Nc1ccccc1,test_scaffolds
COc1cccc(-n2cc(CN(C)Cc3cccnc3)cn2)c1,test_scaffolds
CCOc1ccc(C(=O)N2CCC(=O)N(CC3CC3)C(C(C)C)C2)o1,test_scaffolds
COc1cc(NC2CC(=O)N(CCCc3ccccc3)C2)ncn1,test_scaffolds
CC(Cc1cnccn1)Nc1nc(C2CCCC2)nc2c1cnn2C,test_scaffolds
O=C(c1cccc(CO)n1)N1CCC2(CC1)c1ccccc1CC2O,test_scaffolds
Cc1nn(CCO)cc1CN1CCNC(C(=O)N2CCCC2)C1,test_scaffolds
Cc1nc(S(=O)(=O)N2CC(c3cccnc3)C2)cn1C,test_scaffolds
COCCc1noc(CN(C)c2cc(C(C)C)nc3ccnn23)n1,test_scaffolds
COCCC(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1,test_scaffolds
Cc1nccn1-c1ccccc1CNC(=O)c1cccc2ccnn12,test_scaffolds
CCCc1noc(COc2ccc(-c3nnc(N)o3)cc2)n1,test_scaffolds
COc1ccccc1C=CCN1CCNC(=O)C1CC(=O)N(C)C,test_scaffolds
CCc1nc(N(C)CC2(CO)CCOCC2)c2cnn(C)c2n1,test_scaffolds
Cc1cc(C)cc(N2CCN(Cc3cnn(C)c3)CC2=O)c1,test_scaffolds
O=C(CCn1nnc2ccccc21)N1CCc2c(nc[nH]c2=O)C1,test_scaffolds
Cc1nn(CCNS(=O)(=O)NCc2ccccc2)c(C)c1Cl,test_scaffolds
CCOCCn1nc(C)cc1C(=O)N1CCCC2(CNC(=O)O2)C1,test_scaffolds
O=C1NCCN1CCNc1ccnc(C(=O)N2CCOCC2)c1,test_scaffolds
c1ccc(-c2cc(NCC3CCOCC3)n3nccc3n2)cc1,test_scaffolds
O=C(c1cc(-c2ccc(O)cc2)n[nH]1)N1CC(c2ccncc2)C1,test_scaffolds
CCC(=O)NCc1cccc(-c2cccc3ccnn23)c1,test_scaffolds
CN(C)c1cccc(Cn2cnc3cn(C)nc3c2=O)c1,test_scaffolds
CCCC(=O)N1CCc2nc(N)c(C#N)c(-c3cccc(F)c3)c2C1,test_scaffolds
CC(C(=O)N1CCC2(CCCO2)CC1)n1cnc2ccccc21,test_scaffolds
O=C(c1ccc(N2CC3C4CCC(CC4)C3C2)nc1)N1CCOCC1,test_scaffolds
Cc1ccc2nc(C3CCCN3C(=O)N3CCOCC3)[nH]c2c1,test_scaffolds
OCc1cccc(-n2ccnc2-c2ccnn2-c2ccccc2)c1,test_scaffolds
CCN1Cc2ccccc2CC1C(=O)NCc1cnn2ccccc12,test_scaffolds
CCCNC(=O)c1ccccc1-c1cccc2ccnn12,test_scaffolds
O=C1NCC2(CCCN(C(=O)CCc3cn4ccccc4n3)CC2)O1,test_scaffolds
Cc1cc(C(=O)N2CCCC(O)(CO)CC2)c(-c2ccccc2)o1,test_scaffolds
N#Cc1c(N)nc2c(c1-c1ccc(C#CCO)cc1)CNCC2,test_scaffolds
Cc1cccc2nc(C(=O)N3CCCC(O)(CO)CC3)cn12,test_scaffolds
CC(C)n1ccnc1-c1cc(NCc2ccncc2)nc2[nH]ccc12,test_scaffolds
O=S(=O)(c1cccc(Cl)c1Cl)N1CC2C3CCC(O3)C2C1,test_scaffolds
COc1ccc(Cn2cc(-c3ccnc4[nH]ccc34)cn2)cc1,test_scaffolds
CS(=O)(=O)N=c1ccc(-c2ccnc3[nH]ccc23)c[nH]1,test_scaffolds
O=C1NCC2(CCCN(c3nc4ccccc4s3)CC2)O1,test_scaffolds
CCNC(=O)CC1C(=O)NCCN1CC=Cc1ccccc1OC,test_scaffolds
CCn1ccc2cc(C(=O)N3CCC(CO)C(O)C3)ccc21,test_scaffolds
COC(=O)C1CC(Nc2nc(C(C)(C)C)nc3c2cnn3C)CN1,test_scaffolds
Cc1[nH]nc(CCC(=O)N2CCCC(O)(CO)CC2)c1C,test_scaffolds
OCc1cc2ccccc2nc1N1CCC(CO)C(O)C1,test_scaffolds
O=C1CCC2(CCCO2)CCN1Cc1nc(-c2ccccc2)no1,test_scaffolds
COCCNc1cc(-c2ccc3cc[nH]c(=O)c3c2)c2cc[nH]c2n1,test_scaffolds
Nc1nc(CCC(=O)N2CCC3(CC2)C(=O)Nc2ccccc23)n[nH]1,test_scaffolds
Cc1n[nH]c(SCC(=O)N2CCCC3(CNC(=O)O3)C2)n1,test_scaffolds
CN(Cc1cnc2cc(O)ccc2c1)Cc1cc(-c2ccccc2)no1,test_scaffolds
O=C(N1CCCC1)N1CCCCC1c1nc2ccc(F)cc2[nH]1,test_scaffolds
CN1C(=O)COc2ccc(C(=O)NCc3cnn4ccccc34)cc21,test_scaffolds
Cc1n[nH]c(C)c1CCC(=O)N1CCc2c(ncnc2N(C)C)C1,test_scaffolds
O=C(NC1CC1)C1CNCCN1C(=O)c1cccc2cnccc12,test_scaffolds
O=S(=O)(CCOc1ccccc1)N1CC2CC=CCC2C1,test_scaffolds
COCc1nc(N(C)CC=Cc2ccccc2)c2cnn(C)c2n1,test_scaffolds
O=C(NCc1nc(-c2ccncc2)n[nH]1)c1cccc2ccnn12,test_scaffolds
Cc1ccccc1-c1noc(CN2CCC3(CCCO3)CCC2=O)n1,test_scaffolds
Cc1c[nH]c(CN2CCCC3(C2)CN(C)C(=O)O3)c(C)c1=O,test_scaffolds
COCc1nc(NCc2cnc(C)cn2)c2cnn(C)c2n1,test_scaffolds
CCn1cc(CN2CCN(c3ccccc3OC)CC2C)cc1C#N,test_scaffolds
Nc1nc2c(c(=O)[nH]1)CCN(C(=O)c1cc3c(s1)CCCCC3)C2,test_scaffolds
CN(Cc1ccc(-n2cccn2)cc1)Cc1cnc(N(C)C)nc1,test_scaffolds
Cc1cc2n(n1)CCN(S(=O)(=O)NCc1ccccc1)C2,test_scaffolds
CN(CC1(CO)CCC1)c1nc(-c2ccncc2)nc2c1cnn2C,test_scaffolds
O=C1Nc2ccccc2C12CCCN(c1nc(-c3ccccc3)no1)C2,test_scaffolds
Cn1ncc(N2CCOC(CCNC(=O)CC(F)(F)F)C2)cc1=O,test_scaffolds
Cc1cc(=O)[nH]c(NCCNC(=O)c2cn[nH]n2)n1,test_scaffolds
c1ccc(OCc2noc(-c3ccc(-c4cccnc4)nc3)n2)cc1,test_scaffolds
CCc1ccccc1OC1CN(Cc2cc(C#N)n(C)c2)C1,test_scaffolds
CC(C)c1cc(N(C)CC(C)N2CCOCC2)n2nccc2n1,test_scaffolds
O=C(c1cc(N2CCCCCC2)ccn1)N1CCOCC1,test_scaffolds
O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NC1CC1,test_scaffolds
OC1CN(c2nccc(CCC(F)(F)F)n2)CC1N1CCOCC1,test_scaffolds
CCN1CCc2nc(N)c(C#N)c(-c3ccc(NC(C)=O)cc3)c2C1,test_scaffolds
O=C1CCC2(CCCO2)CCN1Cc1ccccc1-n1cccn1,test_scaffolds
O=C1NCC2(CCCN(C(=O)Cn3ccnc3-c3ccccc3)C2)O1,test_scaffolds
c1cnc(-n2cncn2)c(CNc2ccc3cc[nH]c3n2)c1,test_scaffolds
O=C(C(c1ccccc1)n1cnnn1)N1CCc2c(nc[nH]c2=O)C1,test_scaffolds
CC(Nc1ccc2cc[nH]c2n1)c1ccc2c(c1)OCCCO2,test_scaffolds
O=C(COc1ccc2c(c1)OCO2)N1CCCC(O)(CO)CC1,test_scaffolds
Cc1cnc(-n2cnnc2)c(-c2cc(NCCO)nc3[nH]ccc23)c1,test_scaffolds
COc1ncccc1-n1ccnc1-c1cc2cc(C)cc(C)c2[nH]c1=O,test_scaffolds
Cc1nnnn1CCCN1CCC2(CCCO2)CCC1=O,test_scaffolds
Cc1cnn(CC(=O)N2CCCC(O)(CO)CC2)c1,test_scaffolds
O=C(NCc1n[nH]c2c1CCCCC2)c1cccc2ccnn12,test_scaffolds
CCn1nc(C(=O)N2CCCC3(CN(C)C(=O)O3)C2)cc1C,test_scaffolds
CN1CC2(CCN(C(=O)c3cc(C4CC4)n[nH]3)C2)OC1=O,test_scaffolds
CC(C)CCn1c(CNC(=O)c2cn[nH]n2)nc2cccnc21,test_scaffolds
Cc1[nH]c2c(c1C(=O)NC1CC(=O)N(CC(C)(C)C)C1)C(=O)CCC2,test_scaffolds
O=C(CC1C(=O)NCCN1Cc1ccc(F)c(F)c1)NC1CC1,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)NCc1cnn2ccccc12,test_scaffolds
CC(C)c1noc(C2CCCN(C(=O)c3cccc4ccnn34)C2)n1,test_scaffolds
COc1cc(C(=O)N2CCC3(CN(C)C(=O)O3)C2)ccn1,test_scaffolds
COc1cccc(S(=O)(=O)N2CC3CC(O)C(O)CC3C2)c1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)N1CCCC(O)(CO)CC1,test_scaffolds
Cc1nc(NC2(c3cc(F)ccc3F)CC2)c2cnn(C)c2n1,test_scaffolds
O=C(c1ccccc1Oc1ccccc1)N1CCCC(O)(CO)C1,test_scaffolds
O=S(=O)(Cc1cccc(Cl)c1)N1CCCn2cncc2C1,test_scaffolds
O=C(NCc1ccc2nonc2c1)c1cccc2ccnn12,test_scaffolds
CCCc1cc(NCCNc2nc(C)cc(=O)[nH]2)n2nccc2n1,test_scaffolds
CC(Nc1ccc2cc[nH]c2n1)c1cn2ncsc2n1,test_scaffolds
CC(C)CN1CCN(C(=O)NCc2ccc(Cl)cc2)C(C)C1=O,test_scaffolds
CSc1cccc(-c2c(C#N)c(N)nc3c2CNCC3)c1,test_scaffolds
CC(C(N)=O)n1ncc(N2CCOCC2)cc1=O,test_scaffolds
Nc1cc(-c2ccc(-n3ccnc3)nn2)c2cc[nH]c2n1,test_scaffolds
CCC(NC(=O)c1cn(-c2ccccc2)nn1)c1ncnn1CC,test_scaffolds
COCCN(Cc1cccs1)CC1C2CN(C(C)=O)CC12,test_scaffolds
CCOC(=O)CCNC(=O)N1CCCC1c1nc2ccc(F)cc2[nH]1,test_scaffolds
Cc1ccncc1C(=O)N1CCNCC1C(=O)Nc1ccc(F)cc1,test_scaffolds
CN1CCN(C(=O)c2ccnc(-c3cc(N)nc4[nH]ccc34)c2)CC1,test_scaffolds
CC(NC(=O)c1cccc2ccnn12)c1cn2ccsc2n1,test_scaffolds
N#Cc1c(N)nc2c(c1-c1ccc(O)c(Cl)c1)CNCC2,test_scaffolds
Cn1ncc2c(NCC(=O)NC3CC3)nc(-c3ccncc3)nc21,test_scaffolds
COCCc1ncc(-c2nccn2-c2cccc(-n3cccn3)c2)cn1,test_scaffolds
Cc1cccc(SC2CCN(C(=O)c3cn[nH]n3)CC2)c1,test_scaffolds
CC(Nc1ccc2cc[nH]c2n1)c1nncn1C1CCCC1,test_scaffolds
CCc1ccccc1C(=O)NC1CC(=O)N(C2Cc3ccccc3C2)C1,test_scaffolds
CC1(O)CCN(c2cnccn2)CC1Cc1ccccc1,test_scaffolds
COc1c(F)cc(-c2cccc3ccnn23)cc1F,test_scaffolds
COc1ccc(-n2ccnc2-c2ccc(C3CCCO3)s2)cn1,test_scaffolds
Cc1c(-c2cccc3ccnn23)c(=O)[nH]c2ccccc12,test_scaffolds
CCc1cccc(OC2CN(Cc3cc(C#N)n(C)c3C)C2)c1,test_scaffolds
OCC1CCN(c2ccc3cccc(Cl)c3n2)CC1O,test_scaffolds
Cc1cc(C)c(C(=O)NC2CC(=O)N(C3CCCCCC3)C2)c(=O)[nH]1,test_scaffolds
CN(Cc1nc(-c2ccncc2)no1)C(=O)c1cccc2ccnn12,test_scaffolds
O=C(c1cn[nH]n1)N1CCCC1c1nc(-c2ccncc2)no1,test_scaffolds
Cc1nc(C(F)(F)F)nc(N2CCNC(C(=O)NC3CC3)C2)c1C,test_scaffolds
CN1CCc2nc(N)c(C#N)c(-c3ccnn3-c3ccccc3)c2C1,test_scaffolds
CCc1nc(NC2CC(=O)Nc3ccccc32)c2cnn(C)c2n1,test_scaffolds
COC(=O)C1CCN(C(=O)C(C)Oc2ccc(C)c(C)c2)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)C(C)Oc2ccccc2OC)CC1,test_scaffolds
CN(Cc1noc2c1CCCC2)S(=O)(=O)NCc1ccccc1,test_scaffolds
Fc1c(Cl)cccc1-n1ccnc1-c1c[nH]cn1,test_scaffolds
Cc1nc(C(C)C)nc(C)c1OCc1nc(-c2ccccn2)no1,test_scaffolds
CCN(Cc1ccc(C)o1)C(=O)c1cn(-c2ccccc2)nn1,test_scaffolds
CN1CCc2nc(N)c(C#N)c(-c3cccn3-c3nccs3)c2C1,test_scaffolds
CC(C)C(=O)N1CCc2nc(N)c(C#N)c(C3CCOC3)c2C1,test_scaffolds
COC(=O)C1CCN(C(=O)C(C)Oc2ccc(C)cc2C)CC1,test_scaffolds
Cc1ncn(-c2cc(N3CCN(S(C)(=O)=O)CC3)ncn2)c1C,test_scaffolds
CSc1nc(N)nc(-c2ccccc2Cl)n1,test_scaffolds
O=C(CCc1ccccc1)C1CCCN(C(=O)N2CCCC2)C1,test_scaffolds
CCN(CCc1nc2ccc(C)cc2[nH]1)C(=O)c1cn[nH]n1,test_scaffolds
CC(C)c1nc(NCCCc2ccncc2)c2cnn(C)c2n1,test_scaffolds
Cc1cccc2nc(C(=O)N3CCC4(CN(C)C(=O)O4)C3)cn12,test_scaffolds
COc1ccc(-n2ccnc2-c2cnc(C3CCCCC3)nc2)cn1,test_scaffolds
OCCOCCN1CCCC1c1nc2ccc(F)cc2[nH]1,test_scaffolds
Cc1nc[nH]c1C(=O)NC1CC(=O)N(Cc2ccc(F)cc2)C1,test_scaffolds
Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CCCc1cn[nH]c1)C2,test_scaffolds
CN(Cc1ccno1)c1nc(-c2ccncc2)nc2c1cnn2C,test_scaffolds
O=C(CCn1cc(Cl)cn1)N1CCCC(O)(CO)CC1,test_scaffolds
NC(=O)c1c(F)cccc1-c1cc(NC2CCCC2)nc2[nH]ccc12,test_scaffolds
N#Cc1c(N)nc2c(c1C1CCOC1)CN(c1ccccc1F)CC2,test_scaffolds
O=C(C1CCCO1)N1CCc2c(nc(-c3ccccc3)[nH]c2=O)C1,test_scaffolds
Nc1ncccc1-c1nccn1CCc1n[nH]c(=O)[nH]1,test_scaffolds
OC1CCCN(c2ccnc(N3CC(c4cccnc4)C3)n2)C1,test_scaffolds
CC(C)CC1CN(C(=O)c2ccn(C)c(=O)c2)CCC1(C)O,test_scaffolds
CC(C)c1cc(NC(C)c2nc(-c3ccncc3)no2)n2nccc2n1,test_scaffolds
O=C(CC1C(=O)NCCN1Cc1ccccn1)NC(CO)CO,test_scaffolds
O=C(c1cncc(N2CCC(CO)C(O)C2)n1)N1CCCCC1,test_scaffolds
Fc1ccccc1-c1cc(NCc2nccs2)n2nccc2n1,test_scaffolds
COCc1noc(CCNc2cc(C(C)C)nc3ccnn23)n1,test_scaffolds
O=C(c1cccc2ccnn12)N(Cc1cccnc1)C1CCCCC1,test_scaffolds
CC(Cc1cnccn1)NC(=O)c1cn(CC=Cc2ccccc2)nn1,test_scaffolds
Cc1[nH]c2c(c1C(=O)N1CCCC(N3CCOCC3)C1)C(=O)CCC2,test_scaffolds
O=C(CCc1n[nH]c2c1CCCC2)N1CCCC(O)(CO)C1,test_scaffolds
CCN(CC)C(=O)Cn1cc(C(=O)NCc2nnc3n2CCC3)nn1,test_scaffolds
CN(CCCn1cccn1)c1ccc2cc[nH]c2n1,test_scaffolds
CCNC(=O)CN1CCN(Cc2c(C)cc(O)cc2C)CC1,test_scaffolds
c1cncc(C2CN(Cc3ccc(-n4cccn4)cc3)C2)c1,test_scaffolds
Cc1ccc(NC(=O)N2CCCC(O)(CO)CC2)cc1Cl,test_scaffolds
O=C(c1cccc(O)c1)N1CCN(C2CCc3ccccc3C2)CC1,test_scaffolds
Cc1cc(=O)nc(SC(C)C(=O)N2CCn3cncc3C2)[nH]1,test_scaffolds
CC(=O)Nc1cccc(-n2ccnc2-c2c[nH]cn2)c1,test_scaffolds
N#Cc1cccc(NC2CC(=O)N(CCc3ccc(F)cc3)C2)n1,test_scaffolds
COCc1ncc(CN2CCC(Oc3ccc(OC)cc3)CC2)cn1,test_scaffolds
CCc1nc(NCCSc2nccn2C)c2cnn(C)c2n1,test_scaffolds
CCc1ccc(CCC(=O)N2CCC3(CN(C)C(=O)O3)C2)cc1,test_scaffolds
CCCCC(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1,test_scaffolds
Cc1nc(C(C)N(C)Cc2cnc(-c3cccs3)nc2)c(C)s1,test_scaffolds
CC(Cc1cnccn1)Nc1cc(-c2ccccc2)nc2ccnn12,test_scaffolds
COCCNc1cc(-c2ccnc3ccccc23)c2cc[nH]c2n1,test_scaffolds
CN(CCO)C(=O)CC1C(=O)NCCN1CC=Cc1ccccc1,test_scaffolds
c1ccc2c(c1)OCC(CCNc1ccc3cc[nH]c3n1)O2,test_scaffolds
NC(=O)c1cccnc1NC1CC(=O)N(CCc2ccc(F)cc2)C1,test_scaffolds
Cc1ccccc1OCC(=O)N1CCCC(O)(CO)C1,test_scaffolds
COCC(=O)Nc1cccc(-c2cccc3ccnn23)c1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC3(CNC(=O)O3)C2)c1C,test_scaffolds
CN(C)C(=O)c1cncc(N2CC3C4CCC(CC4)C3C2)n1,test_scaffolds
CC(=O)N1CCc2nc(N)c(C#N)c(-c3ccsc3)c2C1,test_scaffolds
COc1cccc(OC2CN(Cc3cc(OC)c4c(c3)OCO4)C2)c1,test_scaffolds
Cc1cc(N2CC=C(c3ccc(F)cc3)CC2)n2nccc2n1,test_scaffolds
Cc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CC2(C)COC2)o1,test_scaffolds
Cc1ccc(NC(=O)C2CN(C3CCOCC3)CCN2)cn1,test_scaffolds
NC(=O)CNC(=O)CC1C(=O)NCCN1CC=Cc1ccccc1,test_scaffolds
COc1ncc(-c2nccn2C(C)CCN2CCOCC2)cn1,test_scaffolds
Cc1ccc(CN2CCN(CC(C)C(F)(F)F)CC2=O)cc1,test_scaffolds
Cc1ncsc1CCC(=O)NCc1cnn2ccccc12,test_scaffolds
CN(Cc1noc(C2CCCC2)n1)C(=O)c1cnn2c1CCCC2,test_scaffolds
CCCn1ncc(C(=O)N2CC(c3ccncc3)C2)c1C,test_scaffolds
Fc1ccc(C2CCCN2Cc2cnc(N3CCOCC3)s2)cc1,test_scaffolds
COc1ccccc1N1CCN(Cc2cc(C#N)n(C)c2)CC1(C)C,test_scaffolds
CNC(=O)CC1C(=O)NCCN1CC=Cc1ccccc1OC,test_scaffolds
Cc1nccc(-c2cccc(-n3ccnc3-c3ccncc3)c2)n1,test_scaffolds
CN1CC2(CCN(C(=O)Cc3ccccc3C(F)(F)F)C2)OC1=O,test_scaffolds
Cc1cc(C)n2nc(C(=O)N3CCCC(O)(CO)C3)cc2n1,test_scaffolds
Cc1ncsc1CCC(=O)NCCc1ccccn1,test_scaffolds
Cc1cc2c(F)ccc(C)c2nc1N1CCC(CO)C(O)C1,test_scaffolds
Cc1[nH]c2c(c1C(=O)N1CCC3(CN(C)C(=O)O3)C1)C(=O)CCC2,test_scaffolds
COC(=O)c1n[nH]cc1CN1CCN(c2cc(C)cc(C)c2)C(=O)C1,test_scaffolds
CCC1CN(C(=O)c2cccn2C)CCC(=O)N1Cc1ccccc1,test_scaffolds
CCN1Cc2ccccc2CC1C(=O)N1CC(c2ccccn2)C1,test_scaffolds
O=C1NCC2(CCCN(C(=O)c3cn4ccsc4n3)CC2)O1,test_scaffolds
Cn1ncc2c(NCCCc3ccccc3)nc(-c3ccccn3)nc21,test_scaffolds
CC(=O)NCC1CCC2(CCN(c3ccc4cc[nH]c4n3)CC2)O1,test_scaffolds
Cn1ncc2c(NCc3n[nH]c4c3CCC4)nc(C3CCCC3)nc21,test_scaffolds
O=C(c1cc2c(s1)CCCC2)N1CCCn2cncc2C1,test_scaffolds
Nc1cc(-c2ccnc3ccccc23)c2cc[nH]c2n1,test_scaffolds
O=C1CCc2cc(S(=O)(=O)N3CC4C5CCC(O5)C4C3)ccc2N1,test_scaffolds
CCc1c(C#N)c(N)nc2c1CN(c1ccccc1F)CC2,test_scaffolds
CNC(=O)Cn1nc(C(=O)N2CCCC3(CNC(=O)O3)C2)cc1C,test_scaffolds
NC(=O)c1cc(-c2cc(NC3CCCC3)nc3[nH]ccc23)ccc1F,test_scaffolds
COC(C)(C)C(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1,test_scaffolds
OCc1ccc(-c2cc(NC3CCCC3)nc3[nH]ccc23)c(CO)c1,test_scaffolds
O=C(NCc1ccccn1)C1CNCCN1C(=O)CN1CCOC1=O,test_scaffolds
Cc1cc(C)cc(N2CCN(c3ccc4cc[nH]c4n3)CC2=O)c1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCc1cnn2ccccc12,test_scaffolds
COc1cc(-c2cccc3ccnn23)ccc1NC(C)=O,test_scaffolds
O=C(NCC(c1cccnc1)N1CCOCC1)c1cnn[nH]1,test_scaffolds
O=C1CCCc2occ(C(=O)N3CCNCC3C(=O)N3CCCC3)c21,test_scaffolds
O=C1CCC(C(=O)N2CCC3(CC2)C(=O)Nc2ccccc23)N1,test_scaffolds
COc1cccc(N2CCN(c3ccc4cc[nH]c4n3)C(C)C2=O)c1,test_scaffolds
CCCN1CCc2nc(N)c(C#N)c(-c3ccc4[nH]ccc4c3)c2C1,test_scaffolds
CCC(Nc1cc(C(C)C)nc2ccnn12)c1nc(C)no1,test_scaffolds
CCn1nc(CC(C)C)cc1C(=O)N1CCCC2(CN(C)C(=O)O2)C1,test_scaffolds
CCc1nc(C)ccc1OCC(=O)N1CCC2(CN(C)C(=O)O2)C1,test_scaffolds
CCc1c(C#N)c(N)nc2c1CN(c1cccc(C)c1)CC2,test_scaffolds
Cc1cc(C)n(C2CCN(Cc3ccnn3-c3ccccc3)C2)n1,test_scaffolds
CC(C)Cn1cncc1CNC(=O)c1cccc2ccnn12,test_scaffolds
Cc1cc(CC2COCC2NC(=O)c2cn[nH]n2)on1,test_scaffolds
O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NC1CC1,test_scaffolds
CCC(C)(C)C(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1,test_scaffolds
Cc1cc(C(=O)N2CCCn3cncc3C2)c2ccc(C)c(C)c2n1,test_scaffolds
CCOC(=O)CN1CCCC1c1nc2ccc(C)cc2[nH]1,test_scaffolds
Cc1ccc(C(=O)N2CC(c3ccccn3)C2)c(F)c1F,test_scaffolds
COc1coc(C(=O)N2CCCC3(CN(C)C(=O)O3)C2)cc1=O,test_scaffolds
CCn1ccc2cc(C(=O)N3CCCC(O)(CO)C3)ccc21,test_scaffolds
Cc1ccc(C#N)c(NC2CC(=O)N(CCc3ccccc3)C2)n1,test_scaffolds
NC(=O)CN1C(=O)C2(CCN(C(=O)c3cn[nH]n3)C2)c2ccccc21,test_scaffolds
CCC(NC(=O)c1cnn[nH]1)c1cn2cccnc2n1,test_scaffolds
CCc1cccc(OC2CN(Cc3cnc(COC)nc3)C2)c1,test_scaffolds
CC(C)c1nc2ccccc2n1CC(=O)N1CCn2cncc2C1,test_scaffolds
CC(C)CCC(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1,test_scaffolds
FC(F)(F)c1ccc(CNc2ccc3cc[nH]c3n2)cn1,test_scaffolds
CN(CCc1ccccc1)c1cnn(CC2COCCO2)c(=O)c1,test_scaffolds
O=C(COc1ccccc1)N1CCC(O)C(O)C1,test_scaffolds
CCC(Oc1ccccc1)C(=O)N1CC(c2ccccn2)C1,test_scaffolds
CCOc1ccc(C(=O)N2CCC(CO)C(O)C2)o1,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCCC3(CN(C)C(=O)O3)C2)n(C)n1,test_scaffolds
COc1ccc(N2CCN(C(=O)N3CCCC3)C(C)C2=O)cc1,test_scaffolds
COc1nc(OC)nc(N2CCC3(CCOCC3)CC2)n1,test_scaffolds
CCc1nccc(-c2nccn2CCOc2ccccc2F)n1,test_scaffolds
CCNC(=O)CN1CCN(Cc2ccc(O)c(C(=O)OC)c2)CC1,test_scaffolds
CN(C)c1nc(-c2ccccn2)nc2c1CCN(C(=O)c1ccc[nH]1)C2,test_scaffolds
N#Cc1c(N)nc2c(c1-c1ccc(Cl)cc1Cl)CNCC2,test_scaffolds
CS(=O)(=O)N1CCCC(CNC(=O)c2cccc3ccnn23)C1,test_scaffolds
O=C1NCC2(CCCN(C(=O)c3ccc(Oc4ccccc4)o3)C2)O1,test_scaffolds
c1coc(-c2ncc(-c3nccn3-c3cnc4ccccc4c3)cn2)c1,test_scaffolds
O=C(COc1ccccc1O)N1CCCC(Nc2ccc(F)cc2)C1,test_scaffolds
COCCOC(=O)N1CCCC1c1nc(-c2ccccc2)no1,test_scaffolds
COc1ccccc1N1CCN(Cc2cc(C#N)n(C)c2C)C(C)C1,test_scaffolds
CC(=O)Nc1cccc(-n2ccnc2-c2ccc(-c3cc[nH]n3)o2)c1,test_scaffolds
Cn1nc(C(F)(F)F)cc1C(=O)N1CCCC(O)(CO)CC1,test_scaffolds
Fc1ccc(-c2n[nH]cc2CNc2ccc3cc[nH]c3n2)cc1,test_scaffolds
Cc1nc(N(C)CC=Cc2ccccc2)c2cnn(C)c2n1,test_scaffolds
c1ccc(-n2nnnc2CNc2ccc3cc[nH]c3n2)cc1,test_scaffolds
CCc1cc(NCCN2CCNC2=O)n2nccc2n1,test_scaffolds
CN(CCc1ccccn1)c1ccnc(C(=O)N2CCOCC2)c1,test_scaffolds
CSc1ncc(CN2CC(Oc3c(C)cccc3C)C2)cn1,test_scaffolds
CC(NC(=O)c1cn(-c2ccccc2)nn1)c1cnccn1,test_scaffolds
Cn1ccnc1CN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1,test_scaffolds
CC(C)c1cc(NCC2CCCOC2)n2nccc2n1,test_scaffolds
Nc1ccc(C(=O)N2CCc3c(nc(-c4ccccc4)[nH]c3=O)C2)cn1,test_scaffolds
O=C(c1cc(C(F)(F)F)n[nH]1)N1CCC(CO)C(O)C1,test_scaffolds
COCCn1cnnc1Cn1ccnc1-c1ccoc1,test_scaffolds
N#Cc1ccccc1S(=O)(=O)N1CCn2cncc2C1,test_scaffolds
CC(C)CN1CCc2nc(N)c(C#N)c(-c3ccoc3)c2C1,test_scaffolds
Cc1cc(C)c2c(c1)NC(=O)C2CC(=O)NCc1cnn2ccccc12,test_scaffolds
Nc1nc2c(c(=O)[nH]1)CCN(C(=O)NC1CCCCC1)C2,test_scaffolds
Cc1cc(NCc2ccccc2C(F)(F)F)n2nccc2n1,test_scaffolds
Cc1cc2nc(C(=O)N3CCCC(O)(CO)CC3)cc(C)n2n1,test_scaffolds
O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1c[nH]nn1,test_scaffolds
Cc1nc[nH]c1C(=O)NC1CC(=O)N(CCCc2ccccc2)C1,test_scaffolds
Cc1c(C(=O)N2CC(c3ccccn3)C2)cnc2cc(=O)[nH]n12,test_scaffolds
CN1CC2(CCCN(C(=O)c3cc4sccc4[nH]3)CC2)OC1=O,test_scaffolds
Cc1nn(-c2ccccc2)c(N)c1-c1cc(N)nc2[nH]ccc12,test_scaffolds
O=C(NCc1ccc2c(c1)CCCO2)c1cccc2ccnn12,test_scaffolds
Cc1nc[nH]c1C(=O)NC1CC(=O)N(Cc2ccccc2Cl)C1,test_scaffolds
Cc1cc(C(=O)NC2CC(=O)N(C3CCCCCC3)C2)c(=O)[nH]c1C,test_scaffolds
N#Cc1c(N)nc2c(c1-c1cccc(C(F)(F)F)c1)C1CCC(C2)N1,test_scaffolds
Cc1nc(C2CCN(C(=O)c3cnn4c3CCCC4)CC2)cc(=O)[nH]1,test_scaffolds
O=C(c1cc(=O)c2ccccc2[nH]1)N1CCC(CO)C(O)C1,test_scaffolds
COc1cccc(-c2c(C#N)c(N)nc3c2C2CCC(C3)N2C)c1F,test_scaffolds
Cc1ccc(N2CCOC2=O)c(-c2cccc3ccnn23)c1,test_scaffolds
Cc1cc(C(=O)N2CCCC3(CNC(=O)O3)C2)c2c(C)nn(C)c2n1,test_scaffolds
CN(C)c1ncc(CN2CC(Oc3ccccc3Cl)C2)cn1,test_scaffolds
CCOC(=O)N1CCc2nc(N)c(C#N)c(-c3ccccc3C)c2C1,test_scaffolds
CN1CC2(CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)OC1=O,test_scaffolds
O=C(CCn1cnc2ccccc21)N1CCCC(O)(CO)CC1,test_scaffolds
COc1ccccc1C1CCCN1C(=O)c1cn(-c2ccccc2)nn1,test_scaffolds
CN1CC2(CCN(C(=O)c3cnc4cccnn34)C2)OC1=O,test_scaffolds
Cc1nnsc1C(=O)N1CCN(C2CCc3ccccc3C2)CC1,test_scaffolds
CC(C)c1cc(C(=O)N2CCCC3(CN(C)C(=O)O3)C2)[nH]n1,test_scaffolds
N#Cc1c(N)nc2c(c1-c1ccc(F)c(Cl)c1F)CNCC2,test_scaffolds
COC(=O)c1cncc(N2CC3C4CCC(CC4)C3C2)n1,test_scaffolds
CCCc1nc(NCc2cnc(C)cn2)c2cnn(C)c2n1,test_scaffolds
O=C(C1CC12CCC2)N1CCc2c(nc(-c3ccccc3)[nH]c2=O)C1,test_scaffolds
Cc1cc(CC(=O)N2CCNCC2C(=O)NCc2ccncc2)on1,test_scaffolds
CN(Cc1cc(-c2ccccc2)no1)Cc1cccc2nonc12,test_scaffolds
CC(Cc1cccnc1)n1cnc2cn(C)nc2c1=O,test_scaffolds
CC(C)c1cc(NCc2noc(C3CCCO3)n2)n2nccc2n1,test_scaffolds
COc1ccccc1C=CCN1CCNC(=O)C1CC(=O)NC(C)C,test_scaffolds
CCCc1nc(NC2CCc3ccccc32)c2cnn(C)c2n1,test_scaffolds
O=C1NCCN(CC=Cc2ccccc2)C1CC(=O)N1CCCC1,test_scaffolds
CCCOc1ccc(C(=O)N2CC(c3ccccn3)C2)cc1,test_scaffolds
N#Cc1cccc(S(=O)(=O)N2CC3CC(O)C(O)CC3C2)c1,test_scaffolds
Cc1nc(N2CCCCC2)ncc1C(=O)N1CCC(O)C(O)C1,test_scaffolds
Cc1nc2c(c(=O)[nH]1)CCN(C(=O)c1cc3c(s1)CCCCC3)C2,test_scaffolds
CCc1nc2ncc(-c3cc(NCCO)nc4[nH]ccc34)cc2[nH]1,test_scaffolds
O=S(=O)(NCc1ccccc1)NCc1nc(-c2ccncc2)n[nH]1,test_scaffolds
NC(=O)COc1ccc(S(=O)(=O)N2CCn3cncc3C2)cc1,test_scaffolds
CN1CC2(CCN(C(=O)CCn3ccccc3=O)C2)OC1=O,test_scaffolds
CC(C)CN1CCN(Cc2cc(-c3ccccn3)no2)C(C)C1=O,test_scaffolds
CNC(=O)CNC(=O)CC1C(=O)NCCN1CC=Cc1ccccc1,test_scaffolds
COc1cc2c(cc1CN1CCNC(C(=O)NC3CC3)C1)CCC2,test_scaffolds
Cc1cc(CC(=O)N2CCc3c(nc(N)[nH]c3=O)C2)on1,test_scaffolds
NC(=O)c1cccc(CC2CCN(C(=O)c3cnn4cccnc34)C2)c1,test_scaffolds
CC(C)c1cc(NC2CC(=O)N(Cc3ccccc3)C2)n2nccc2n1,test_scaffolds
COc1cccc(OC2CN(Cc3cnc4cc(O)ccc4c3)C2)c1,test_scaffolds
O=C1CC2(CCN(c3ccc4cc[nH]c4n3)CC2)CN1,test_scaffolds
O=C1NCC2(CCCN(C(=O)CCn3ccccc3=O)CC2)O1,test_scaffolds
COc1ccccc1CC(=O)N1CCC2(CN(C)C(=O)O2)C1,test_scaffolds
Nc1ccc(-c2cc(NCc3cccnc3)nc3[nH]ccc23)cn1,test_scaffolds
O=C(NCc1ccccc1Cn1cccn1)c1cnn2c1CCCC2,test_scaffolds
CCN(C)C(=O)CC1C(=O)NCCN1CC=Cc1ccccc1OC,test_scaffolds
O=C(CC1C(=O)NCCN1CC=Cc1ccccc1)NCCO,test_scaffolds
COc1ccccc1S(=O)(=O)N1CCn2cncc2C1,test_scaffolds
O=C(C1CN(c2ncc(F)cn2)CCN1)N1CCCC1,test_scaffolds
CC(C)CC1CN(C(=O)c2cc(C(C)C)n[nH]2)CCC1(C)O,test_scaffolds
Cc1nc[nH]c1-c1nccn1-c1ccccc1Cn1ccnc1C,test_scaffolds
N#Cc1ccc(C(=O)N2CCN(C3CCc4ccccc4C3)CC2)cc1,test_scaffolds
CC(C)c1cc(NCc2ccc3nonc3c2)n2nccc2n1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CC3CC(O)C(O)CC3C2)c(F)c1,test_scaffolds
CN(Cc1cc(C#N)n(C)c1)Cc1nc(-c2ccccc2)no1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N2CC(c3ccccn3)C2)n1C,test_scaffolds
O=S(=O)(Cc1ccccc1)N1CCCC1c1ccccn1,test_scaffolds
CCc1ccccc1OC1CN(CC(C)(C)N2CCOCC2)C1,test_scaffolds
COc1ccccc1OC1CN(CC(C)(C)N2CCOCC2)C1,test_scaffolds
COCc1ncc(CN2CC(Oc3c(C)cccc3C)C2)cn1,test_scaffolds
CCc1nc(N2CCNC(C(=O)N3CCCC3)C2)ncc1C,test_scaffolds
O=C(CCc1ccccc1)N1CC(c2cccnc2)C1,test_scaffolds
Cc1ccc(C2(C(=O)N3CCCC4(CC3)CN(C)C(=O)O4)CC2)cc1,test_scaffolds
COc1ccc(-c2noc(Cn3cc(C)cn3)n2)c(OC)c1OC,test_scaffolds
CC(C)c1cc(NCc2ccccc2-n2cncn2)n2nccc2n1,test_scaffolds
Cc1nc(C2CC2)ncc1C(=O)N1CC(c2ccccn2)C1,test_scaffolds
CCn1nc(CC(C)C)cc1C(=O)N1CCC(CO)C(O)C1,test_scaffolds
O=C(c1cn(C2CCCCC2)nn1)N1CC=C(c2ccccc2)CC1,test_scaffolds
O=C(c1ccc(-n2cnnc2)cc1Cl)N1CCn2cncc2C1,test_scaffolds
COc1ccccc1-c1cc(CNC(=O)c2cccc3ccnn23)on1,test_scaffolds
Cc1cnc(C)c(N2CCC(C)(O)C(Cc3ccccc3)C2)n1,test_scaffolds
CCc1ccccc1OC1CN(Cc2cnc(NC(C)C)nc2)C1,test_scaffolds
O=S(=O)(c1ccccc1Cl)N1CCn2cncc2C1,test_scaffolds
CC(Cc1ccsc1)NC(=O)c1cn(C2CCCCC2)nn1,test_scaffolds
O=C(N1CCOCC1)N1CCCC1c1nc2ccc(F)cc2[nH]1,test_scaffolds
COC(C(=O)N1CCC2(CCCO2)CC1)c1ccccc1,test_scaffolds
Cc1[nH]nc(CCC(=O)N2CCc3c(nc[nH]c3=O)C2)c1C,test_scaffolds
CCCc1cc(NCC(CC)N2CCOCC2)n2nccc2n1,test_scaffolds
CCCc1oncc1C(=O)N1CCCC2(CNC(=O)O2)C1,test_scaffolds
Cn1c(C2CCCN2C(=O)N2CCOCC2)nc2ccccc21,test_scaffolds
CNS(=O)(=O)c1ccc(-c2c(C#N)c(N)nc3c2CNCC3)cc1,test_scaffolds
O=C1CN(Cc2cccc3nonc23)CCN1Cc1ccccc1F,test_scaffolds
COc1c[nH]c(C(=O)N2CC(c3cccnc3)C2)cc1=O,test_scaffolds
Cn1ncc(-c2cc(NCc3ccccn3)nc3[nH]ccc23)c1N,test_scaffolds
Cn1ccc(C2CCCCN2S(=O)(=O)NCc2ccccc2)n1,test_scaffolds
Cc1cnn(CCNC(=O)CC2COCCN2C(=O)c2ccoc2)c1,test_scaffolds
O=C(c1cn[nH]n1)N1CCCC(c2nc(-c3cccnc3)no2)C1,test_scaffolds
Cc1n[nH]c(C)c1C(C)Nc1nc(-c2ccncc2)nc2c1cnn2C,test_scaffolds
O=C(c1ccccc1NCc1ccccn1)N1CCn2cncc2C1,test_scaffolds
CCc1csc(Cn2ccnc2-c2ccc(-n3ccnc3)cc2)n1,test_scaffolds
O=C(CC1C(=O)NCCN1Cc1cccc(F)c1)NCc1ncc[nH]1,test_scaffolds
CN(C)c1cnn(Cc2cc(=O)c3cc(C(N)=O)ccc3[nH]2)c(=O)c1,test_scaffolds
Cc1ccsc1CN1CCCC(OCc2cccnc2)C1,test_scaffolds
CCCOc1ccc(-c2c(C#N)c(N)nc3c2CNCC3)cc1Cl,test_scaffolds
CC1=CCC2CN(c3nc(C)ccc3C(N)=O)CC2C1,test_scaffolds
COc1ccc(-c2cc(NCc3cccnc3)nc3[nH]ccc23)cn1,test_scaffolds
COc1ccc(C)cc1NC(=O)CNc1ccc2cc[nH]c2n1,test_scaffolds
CCN(C)C(=O)c1ccc(N2CC3CC=CCC3C2)nc1,test_scaffolds
Cn1ncc(N2CCOC(CCNC(=O)C(C)(C)C)C2)cc1=O,test_scaffolds
COCC(NC(=O)c1cn(-c2ccccc2)nn1)c1ccnn1C,test_scaffolds
CN(CCn1cccn1)c1nc(C2CCCC2)nc2c1cnn2C,test_scaffolds
Cc1ccccc1NC(=O)N1CCCC2(C1)C(=O)Nc1ccccc12,test_scaffolds
N#Cc1cccnc1NC1CC(=O)N(CCc2cccc(Cl)c2)C1,test_scaffolds
CCC(C)NC(=O)c1ccc(-c2cccc3ccnn23)o1,test_scaffolds
c1ccc(CNc2cc(-c3cnn4cccnc34)c3cc[nH]c3n2)nc1,test_scaffolds
CNC(=O)c1cc(S(=O)(=O)N2CC(c3ccccn3)C2)cs1,test_scaffolds
O=C(C1CNCCN1C(=O)CCOc1ccccc1)N1CCCC1,test_scaffolds
CC(C)c1ncc(C(=O)N2CCNCC2C(=O)N2CCCC2)c(=O)[nH]1,test_scaffolds
CCC1c2cccn2CCN1CC(=O)Nc1cnn(C)c1,test_scaffolds
O=C(NCc1cccc(F)c1)N1CCCCC1CN1CCOCC1,test_scaffolds
CCc1cc(N(C)Cc2nc(-c3ccncc3)no2)n2nccc2n1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCc3c(nc[nH]c3=O)C2)c(C)s1,test_scaffolds
CCn1cc(CN2CC(Oc3ccccc3OC)C2)cc1C#N,test_scaffolds
OCCc1ccccc1-n1ccnc1-c1ccc(-c2cc[nH]n2)o1,test_scaffolds
CC(C)CC1CN(C(=O)c2ccc3[nH]ccc3c2)CCC1(C)O,test_scaffolds
CCc1cc(NCCCCC2CCCO2)n2nccc2n1,test_scaffolds
CCc1n[nH]c(SCC(=O)NC2CC(=O)N(CC(C)(C)C)C2)n1,test_scaffolds
COc1ccc(C(C)C)cc1-c1c(C#N)c(N)nc2c1CNCC2,test_scaffolds
OC(CNc1cc(-c2ccccc2)nc2ccnn12)c1cccnc1,test_scaffolds
CCCc1nc(NC2CN(C(C)C)CC2OC)c2cnn(C)c2n1,test_scaffolds
Fc1ccccc1-c1cc(NCC2CCOCC2)n2nccc2n1,test_scaffolds
Clc1cc(NCCSc2ncn[nH]2)nc2[nH]ccc12,test_scaffolds
CN1CCN(C(=O)c2ccnc(-c3ccnc4c3ccn4C)c2)CC1,test_scaffolds
O=C(NC1CC1)C1CNCCN1C(=O)CCc1ccc2c(c1)OCO2,test_scaffolds
CC(C)CC1CN(C(=O)c2cc3ncccn3n2)CCC1(C)O,test_scaffolds
O=C(NCc1cnn2ccccc12)c1ccccc1Cl,test_scaffolds
CCCn1nccc1C(=O)N1CCn2cncc2C1,test_scaffolds
COCc1ncc(CN2CCC(Oc3ccccc3OC)CC2)cn1,test_scaffolds
NC(=O)c1ccc(-c2cc(NC3CCCC3)nc3[nH]ccc23)cc1,test_scaffolds
O=C(c1c[nH]c(=O)cn1)N1CCC2(CC1)C(=O)Nc1ccccc12,test_scaffolds
COc1ccnc(N2CCNC(C(=O)N3CCCC3)C2)n1,test_scaffolds
Cc1n[nH]c(C)c1CCCn1cnc2cn(C)nc2c1=O,test_scaffolds
Cc1cccc(CNC(=O)NCc2cnn3ccccc23)c1,test_scaffolds
C=CCOc1ccc(Cl)cc1-c1c(C#N)c(N)nc2c1CNCC2,test_scaffolds
N#Cc1ccccc1C(=O)N1CCN(C2CCc3ccccc3C2)CC1,test_scaffolds
CC(Cc1cnccn1)Nc1cc(-c2ccccc2F)nc2ccnn12,test_scaffolds
CN(CC1CCCCO1)c1nc(-c2cccnc2)nc2c1cnn2C,test_scaffolds
CCC(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1,test_scaffolds
CCOC(=O)CCNC(=O)N1CCCC1c1nc2ccc(C)cc2[nH]1,test_scaffolds
O=C1Nc2ccccc2C12CCCN(Cc1cc3ccccc3[nH]1)C2,test_scaffolds
CCn1nc(CC(C)C)cc1C(=O)N1CCn2cncc2C1,test_scaffolds
Cc1ccc(OCC(=O)N2CCCn3cncc3C2)cc1C,test_scaffolds
Cc1ccc(-c2c(C#N)c(N)nc3c2CNCC3)c(F)c1,test_scaffolds
CCCc1cc(NCc2ccc(CO)cc2)n2nccc2n1,test_scaffolds
COc1ccccc1C=CCN1CCNC(=O)C1CC(N)=O,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCOC(C(F)(F)F)C2)[nH]n1,test_scaffolds
Cc1nc(N)nc(C)c1CC(=O)N1CCCC(Nc2ccccc2)C1,test_scaffolds
CCn1cc(-c2cc(NCc3ccccn3)nc3[nH]ccc23)c(C)n1,test_scaffolds
O=C(CC1C(=O)NCCN1Cc1ccc(Cl)c(F)c1)NC1CC1,test_scaffolds
CCc1cc(N2CCN(CCn3cccc3)CC2)n2nccc2n1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N1CCC(O)C(O)C1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCN(C2CCc3ccccc3C2)CC1,test_scaffolds
CNc1cc(-c2ncc(F)c(N3CCOCC3)n2)c2cc[nH]c2n1,test_scaffolds
CC(C)c1cc(NC(C)c2nc(C(C)C)no2)n2nccc2n1,test_scaffolds
Cc1ccccc1C1CCCN1C(=O)c1cccc2ccnn12,test_scaffolds
O=C(CC1C(=O)NCCN1Cc1ccccn1)NCCO,test_scaffolds
OCC1CCN(c2noc(-c3ccccc3)n2)CC1O,test_scaffolds
Cc1cnc(CNC(=O)Cc2c(C)nn(-c3ccccc3)c2C)cn1,test_scaffolds
c1ccc2nc(-c3nccn3-c3ccc4n[nH]nc4c3)ccc2c1,test_scaffolds
CC1(O)CCN(C(=O)c2cncc(Cl)c2)CC1Cc1ccccc1,test_scaffolds
CCc1cc(NCCSc2nnnn2C)n2nccc2n1,test_scaffolds
Cn1cnc2cc(C(=O)N3CCNCC3C(=O)NC3CC3)cnc21,test_scaffolds
CC(C)c1nnc2n1CCN(c1cc(Cl)c3cc[nH]c3n1)CC2,test_scaffolds
CC(c1ccccc1)c1nccn1-c1ccccc1CCO,test_scaffolds
N#Cc1cccnc1NC1CC(=O)N(CCc2ccc(F)cc2)C1,test_scaffolds
CCc1c(C)cc(C(=O)N2CC(c3cccnc3)C2)c(=O)n1C,test_scaffolds
CC(C)(C)NC(=O)C1Cc2ccccc2CN1Cc1cccnc1N,test_scaffolds
COc1cc2c(cc1C(=O)N1CC(c3ccncc3)C1)CCC2,test_scaffolds
Cc1cc(C(F)(F)F)n(CC(C)CNC(=O)c2cn[nH]n2)n1,test_scaffolds
Cn1ncc2c(NCCN3CCCC3=O)nc(C3CCCC3)nc21,test_scaffolds
O=S(=O)(NCc1ccccc1)NC1COC2(CCCC2)C1,test_scaffolds
Cc1nccn1-c1ccccc1Cn1ccnc1C1CCOC1,test_scaffolds
CCCNc1ncc(CN2CC(Oc3cccc(C)c3)C2)cn1,test_scaffolds
CCn1c(C)nnc1SCCNC(=O)c1cnn2c1CCCC2,test_scaffolds
O=C(c1ccc(-c2nc[nH]n2)cc1)N1CCC2(CCCO2)CC1,test_scaffolds
COCC(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1,test_scaffolds
N#Cc1c(N)nc2c(c1-c1ccccc1OC(F)F)CNCC2,test_scaffolds
CCC(CC)Cn1ncc(N2CCOCC2)cc1=O,test_scaffolds
CN(C)c1nc2c(c(=O)[nH]1)CCN(C(=O)CCCc1cn[nH]c1)C2,test_scaffolds
Cc1nc(C)n(CCNC(=O)c2cn(-c3ccccc3)nn2)n1,test_scaffolds
Cc1ccc(C(C)C)c(OC(C)(C)C(=O)N2CCC(O)C(O)C2)c1,test_scaffolds
COc1cc(-c2cc(NC3CCCC3)nc3[nH]ccc23)nc(N)n1,test_scaffolds
CN(C(=O)c1cc(N2CCC(O)C2)ccn1)C1CCCCC1,test_scaffolds
N#Cc1c(N)nc2c(c1C1CCOC1)CN(c1ncccn1)CC2,test_scaffolds
Cc1nc(C)c(CC(=O)N2CCCC3(CNC(=O)O3)C2)c(=O)[nH]1,test_scaffolds
N#Cc1ccc(NC2CC(=O)N(CCc3cccc(Cl)c3)C2)nc1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)N2CCCn3cncc3C2)cc1,test_scaffolds
COc1cc(OC)nc(N2CC(c3cccnc3)C2)n1,test_scaffolds
c1nc(N2CC3C4CCC(O4)C3C2)c2cc[nH]c2n1,test_scaffolds
Cc1nc(C)n(CCCNc2cc(C(C)C)nc3ccnn23)n1,test_scaffolds
Cc1cccc2nc(C(=O)N3CC(c4ccncc4)C3)cn12,test_scaffolds
C=CCc1cc(-c2c(C#N)c(N)nc3c2CNCC3)ccc1OC,test_scaffolds
CN(Cc1cc(-c2ccncc2)no1)Cc1cnc(N(C)C)s1,test_scaffolds
C=CCOc1cccc(-c2c(C#N)c(N)nc3c2CNCC3)c1,test_scaffolds
COc1ccc2c(c1)C=C(CN1CCCn3cncc3C1)CO2,test_scaffolds
Cc1cc(C)c(C(=O)N2CC(c3cccnc3)C2)c(=O)[nH]1,test_scaffolds
CN(Cc1ccccc1)c1cnn(Cc2noc(C3CC3)n2)c(=O)c1,test_scaffolds
O=C1NCC2(CCCN(C(=O)CCc3c[nH]c4ccccc34)CC2)O1,test_scaffolds
CCCc1cc(NCc2ccc(-n3cncn3)cc2)n2nccc2n1,test_scaffolds
CCNC(=O)CN1CCN(Cc2cnn(CC)c2)CC1,test_scaffolds
CC(C)CC(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1,test_scaffolds
CN1CC2(CCCN(Cc3cnc[nH]3)CC2)OC1=O,test_scaffolds
O=C(c1cc(O)n[nH]1)N1CCc2onc(-c3ccc(Cl)cc3)c2C1,test_scaffolds
Cc1nc[nH]c1C(=O)N1CCC(C)(O)C(Cc2ccccc2)C1,test_scaffolds
c1ccc(-c2cc(N3CCC(N4CCOCC4)C3)n3nccc3n2)cc1,test_scaffolds
O=C1CCCN1CCn1ccnc1-c1ccnn1-c1ccccc1,test_scaffolds
O=C(c1cccnc1N1CC2C3CCC(CC3)C2C1)N1CCCCC1,test_scaffolds
NC(=O)c1cccc(CC2CCN(C(=O)c3ccc(=O)[nH]c3)C2)c1,test_scaffolds
CNc1ncccc1C(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1,test_scaffolds
O=S(=O)(NCc1ccccc1)Nc1ccccc1N1CCOCC1,test_scaffolds
CC(C(=O)N1CCc2c(ncnc2N(C)C)C1)n1cnnn1,test_scaffolds
CC(C)c1cc(CNc2nc(C3CCCC3)nc3c2cnn3C)no1,test_scaffolds
Cn1ccc2c(-c3ncc(F)c(N4CCOCC4)n3)ccnc21,test_scaffolds
CC(NC(=O)c1cccc2ccnn12)c1nc2c(s1)CCCC2,test_scaffolds
Cc1nc[nH]c1-c1nccn1-c1ccc(-n2cncn2)cc1,test_scaffolds
O=C1NCC2(CCN(c3ccc4cc[nH]c4n3)CC2)O1,test_scaffolds
Cc1cc(C)cc(N2CCN(Cc3ccc4ncccc4c3)CC2=O)c1,test_scaffolds
CCCc1nc(NC2c3ccccc3CC2O)c2cnn(C)c2n1,test_scaffolds
Cc1ccc(-c2c(C#N)c(N)nc3c2CNCC3)cc1C,test_scaffolds
CCc1nc(N(C)Cc2n[nH]c3c2CCCCC3)c2cnn(C)c2n1,test_scaffolds
O=C(NCc1nc(C2CCCCC2)no1)c1cccc2ccnn12,test_scaffolds
Cn1ncc2c(N3C4CCC3CC(=O)NC4)nc(C3CCCC3)nc21,test_scaffolds
O=C(CCn1ccc(=O)[nH]c1=O)N1CC(c2ccccn2)C1,test_scaffolds
CCn1cc(CN(C)Cc2nc3ccccc3c(=O)[nH]2)cc1C#N,test_scaffolds
O=C1CCc2c(OCc3nc(CCc4ccccc4)no3)cccc21,test_scaffolds
CC(C)c1cc(N2CCC(N3CCOCC3)CC2)n2nccc2n1,test_scaffolds
N#Cc1cccc(C(=O)N2CCN(C3CCc4ccccc4C3)CC2)c1,test_scaffolds
CC(Cn1cccn1)n1ccnc1-c1ccc2cccc(F)c2n1,test_scaffolds
CCCCC1C=CCN1S(=O)(=O)NCc1ccccc1,test_scaffolds
O=C(NCCS(=O)(=O)N1CCCC1)c1cnn2c1CCCC2,test_scaffolds
CC(C)N1CCc2nc(N)c(C#N)c(-c3ccc(C#CCO)cc3)c2C1,test_scaffolds
CCc1cc(NCc2cccc(SC)c2)n2nccc2n1,test_scaffolds
CN1CC2(CCN(C(=O)c3scc4c3OCCO4)C2)OC1=O,test_scaffolds
Cc1nc2c(c(=O)n1C)CN(Cc1cn(-c3ccccc3)nn1)C2,test_scaffolds
CC(C)CN1CCN(C(=O)NCc2ccc(F)cc2)C(C)C1=O,test_scaffolds
CCc1ccc(CN2CCNC(C(=O)Nc3ccc(F)cc3)C2)nc1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)NCc2cnn3ccccc23)cc1,test_scaffolds
CCCC(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1,test_scaffolds
CCc1cc(NC(C)c2ccc(-n3cncn3)cc2)n2nccc2n1,test_scaffolds
OCc1ccc2c(c1)CN(Cc1cn(-c3ccccc3)nn1)CCO2,test_scaffolds
CCc1n[nH]c(C(=O)N2CCCC3(CN(C)C(=O)O3)C2)c1C,test_scaffolds
Nc1nccc(-c2cc(NC3CCCC3)nc3[nH]ccc23)n1,test_scaffolds
CN(CCNc1ccc2cc[nH]c2n1)S(C)(=O)=O,test_scaffolds
COc1cc(Cl)cc(-c2c(C#N)c(N)nc3c2CNCC3)c1OC,test_scaffolds
N#Cc1c(N)nc2c(c1-c1c(Cl)ccc(O)c1Cl)CNCC2,test_scaffolds
Cc1cccc(OC(C(=O)N2CCCn3cncc3C2)C(C)C)c1,test_scaffolds
O=C(c1cncc(N2CC3C4CCC(CC4)C3C2)n1)N1CCCC1,test_scaffolds
Cc1nn2cc(CCNc3ccc4cc[nH]c4n3)nc2s1,test_scaffolds
CC(C)C(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1,test_scaffolds
CC(=O)N1CCc2nc(N)c(C#N)c(-c3ccc(F)c(Cl)c3)c2C1,test_scaffolds
CCN(C1CCOC(C)(C)C1)S(=O)(=O)NCc1ccccc1,test_scaffolds
COc1cccc2ccc(N3CCC(CO)C(O)C3)nc12,test_scaffolds
Cc1nc(C)c(CC(=O)N2CCNCC2C(=O)NC2CC2)c(=O)[nH]1,test_scaffolds
CCc1nccc(-c2nccn2C(C(=O)OC)c2cccc(C)c2)n1,test_scaffolds
Cc1nc(N)nc(C)c1CC(=O)N1CCc2c(ncnc2N(C)C)C1,test_scaffolds
COc1ccc(Cn2cc(-c3cc(N)nc4[nH]ccc34)cn2)cc1,test_scaffolds
O=C(c1cn2ccsc2n1)N1CCC(CO)C(O)C1,test_scaffolds
CN1CC2(CCCN(C(=O)c3cn(C)c4ccccc34)CC2)OC1=O,test_scaffolds
O=C(NCCS(=O)(=O)N1CCCC1)c1c[nH]nn1,test_scaffolds
CN1C(=O)C2(CCN(c3nccc4occc34)CC2)c2ccccc21,test_scaffolds
CCc1cc(-c2cccc3ccnn23)ccc1NC(C)=O,test_scaffolds
Cc1cccn2c(CC(=O)N3CCC(CO)C(O)C3)cnc12,test_scaffolds
Cc1ccc(S(=O)(=O)N2CC(c3ccncc3)C2)s1,test_scaffolds
NC(=O)c1ccccc1-c1cc(NC2CCCC2)nc2[nH]ccc12,test_scaffolds
Cc1ccnc(C(NC(=O)c2cccc3ccnn23)C2CC2)c1,test_scaffolds
Cc1c(-c2ccccc2)n[nH]c1C(=O)N1CCOC(C(F)(F)F)C1,test_scaffolds
Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCn2cncc2C1,test_scaffolds
Cc1ncsc1CCN(C)C(=O)c1cn(-c2ccccc2)nn1,test_scaffolds
Cc1nc[nH]c1C(=O)N1CCCC2(CN(C)C(=O)O2)C1,test_scaffolds
COC(=O)c1ccc2c(Br)cccc2n1,test_scaffolds
CS(=O)(=O)N1CCC(Cn2cc(N)cn2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(c2n[nH]c3ccc(N)cc23)CC1,test_scaffolds
NC(c1ccccc1-c1ccncc1)C(F)(F)F,test_scaffolds
COC(=O)c1cccc(C2OCCO2)c1Br,test_scaffolds
COCc1cccc(C2OCCO2)c1Br,test_scaffolds
CC(C)(C)OC(=O)N1CCc2ncc(C(F)(F)F)cc2C1,test_scaffolds
COC(=O)c1cccc(-n2cnc3ccccc32)c1,test_scaffolds
Cc1nnc(SCC(=O)Nc2cccnc2)n1-c1ccccc1,test_scaffolds
COC(=O)c1cc2c(Cl)ccnc2cc1OC,test_scaffolds
CC(C)(C)OC(=O)N1CCCCC12CCCNC2=O,test_scaffolds
COc1ccc2c(=O)n(C)c(-c3ccccc3)nc2c1,test_scaffolds
NC(c1cccc(-c2ccncc2)c1)C(F)(F)F,test_scaffolds
NC(c1ccc(-c2cccs2)cc1)C(F)(F)F,test_scaffolds
CC(C)(C)OC(=O)N1CCC(COc2ncccc2C#N)CC1,test_scaffolds
N#Cc1cccnc1-n1c(N2CCC(O)CC2)nc2ccccc21,test_scaffolds
N#Cc1cccnc1-n1c(N2CCCC(O)C2)nc2ccccc21,test_scaffolds
Cc1nccnc1OC1CCCN(C(=O)OC(C)(C)C)C1,test_scaffolds
Cc1cc(C)nc(OC2CCN(C(=O)OC(C)(C)C)CC2)n1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(Oc2ncc(Cl)cn2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(Oc2ncc(F)cn2)CC1,test_scaffolds
Cc1ccnc(OC2CCN(C(=O)OC(C)(C)C)CC2)n1,test_scaffolds
Cc1ccnc(NCC2CCN(C(=O)OC(C)(C)C)CC2)n1,test_scaffolds
CSc1nccc(OC2CCN(C(=O)OC(C)(C)C)C2)n1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(CNc2ncc(Cl)cn2)CC1,test_scaffolds
Cc1nccnc1OCC1CCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(COc2cc(C#N)ccn2)CC1,test_scaffolds
CC(OCC1CCN(C(=O)OC(C)(C)C)CC1)c1cnccn1,test_scaffolds
CC(=O)c1cc(F)ccc1OCC(=O)N1CCC(C)CC1,test_scaffolds
CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1,test_scaffolds
COC(=O)c1ccc(NC(=O)NC2(C(=O)OC)CCCCC2)cc1,test_scaffolds
COC(=O)c1ccnc2c(Br)cccc12,test_scaffolds
Cc1cc(-n2cnnc2)cc(C)c1NC(=O)c1ccco1,test_scaffolds
CCc1cc(-n2cnnc2)cc(C)c1NC(=O)c1ccco1,test_scaffolds
O=C(Nc1ccc(-n2cnnc2)cc1)c1ccco1,test_scaffolds
COc1cc(-n2cnnc2)ccc1NC(=O)c1ccco1,test_scaffolds
Cc1cc(-n2cnnc2)ccc1NC(=O)c1ccco1,test_scaffolds
O=C(Nc1ccc(-n2cnnc2)cc1Cl)c1ccco1,test_scaffolds
C#CCN1CCCCC1C(=O)N(C)CC1OCCc2ccccc21,test_scaffolds
COc1ccc2c(CC(=O)Nc3cccc(-c4ncon4)c3)coc2c1,test_scaffolds
C#CCN1CCCCC1C(=O)NC1CCOc2c(OC)cc(C)cc21,test_scaffolds
O=C(c1cc2ccccc2[nH]1)N1CCN(CC2CCOC2)CC1,test_scaffolds
Cc1cc(C)n2nc(NC(=O)N3CC4CC5CC(C4)CC3C5)nc2n1,test_scaffolds
CCOc1cccc(NC(=O)NC2CCC(=O)NC2)c1,test_scaffolds
COc1c(Cl)cc(NC(=O)Nc2cnn(C)c2)cc1Cl,test_scaffolds
CC(C)(CNC(=O)Nc1cccc(-c2cccs2)c1)C(N)=O,test_scaffolds
O=C(NCCO)Nc1cccc(-c2cccs2)c1,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(C(F)F)c2)cn1,test_scaffolds
CC(NC(=O)NC(C)(C)c1ccc2c(c1)OCO2)C1CCCO1,test_scaffolds
CC(=O)N(CCC(=O)Nc1cccc2cn[nH]c12)Cc1ccccc1,test_scaffolds
C=CCn1c(C)c(C)oc1=NC(=O)c1ccccc1C,test_scaffolds
Cc1nc(C2CCCN(C(=O)Cn3cc(C)c4ccccc43)C2)no1,test_scaffolds
Cc1nc(C2CCCN(C(=O)C3CC3c3cccnc3)C2)no1,test_scaffolds
COCCOc1ccccc1C(=O)N1CCCC(c2noc(C)n2)C1,test_scaffolds
COCCOc1cccc(C(=O)N2CCCC(c3noc(C)n3)C2)c1,test_scaffolds
Cc1cnn(CC(=O)N2CCCC(c3noc(C)n3)C2)c1,test_scaffolds
Cc1nc(C2CCCN(C(=O)Cn3nc(C)c(Cl)c3C)C2)no1,test_scaffolds
Cc1nc(C2CCCN(C(=O)COCCOc3ccccc3)C2)no1,test_scaffolds
Cc1nc(C2CCCN(C(=O)Cc3ccc4c(c3)CCO4)C2)no1,test_scaffolds
Cc1nc(C2CCCN(C(=O)C3Cc4ccccc4S3)C2)no1,test_scaffolds
Cc1nc(C2CCCN(C(=O)CCc3ccc4c(c3)OCO4)C2)no1,test_scaffolds
Cc1nc(C2CCCN(C(=O)Cn3c(C)cc4ccccc43)C2)no1,test_scaffolds
Cc1nc(C2CCCN(C(=O)CCC(=O)c3ccc(C)s3)C2)no1,test_scaffolds
CCOc1cc(C(=O)N2CCCC(c3noc(C)n3)C2)ccc1OC,test_scaffolds
Cc1nc(C2CCCN(C(=O)c3cccc(S(C)(=O)=O)c3)C2)no1,test_scaffolds
Cc1nc(C2CCCN(C(=O)c3ccc(S(C)(=O)=O)cc3)C2)no1,test_scaffolds
Cc1nc(C2CCCN(C(=O)CCCc3cccs3)C2)no1,test_scaffolds
CCc1nc(C2CCCN(C(=O)Cn3ccc4ccccc43)C2)no1,test_scaffolds
CC(C)c1nc(C2CCCN(C(=O)C3CC3c3cccnc3)C2)no1,test_scaffolds
Cc1cnn(CC(=O)N2CCCC(c3noc(C(C)C)n3)C2)c1,test_scaffolds
CC(C)c1nc(C2CCCN(C(=O)c3ccc(=O)n(C)c3)C2)no1,test_scaffolds
CC(C)c1nc(C2CCCN(C(=O)CCCc3cccs3)C2)no1,test_scaffolds
Cc1nc(C2CCCN(C(=O)C(C)n3ccnc3)C2)no1,test_scaffolds
Cc1nc(C2CCCN(C(=O)C(C)(C)n3cc(Cl)cn3)C2)no1,test_scaffolds
Cc1nc(C2CCCN(C(=O)C3CCC(n4cccc4)CC3)C2)no1,test_scaffolds
Cc1nc(C2CCCN(C(=O)c3ccc(S(C)=O)cc3)C2)no1,test_scaffolds
Cc1nc(C2CCCN(C(=O)c3ccc(C)n3C)C2)no1,test_scaffolds
Cc1nc(C2CCCN(C(=O)c3cc(Br)c[nH]3)C2)no1,test_scaffolds
Cc1nc(C2CCCN(C(=O)c3cc(Cl)c[nH]3)C2)no1,test_scaffolds
Cc1nc(C2CCCN(C(=O)c3cc(-c4ccccc4)[nH]n3)C2)no1,test_scaffolds
CNc1snc(C)c1C(=O)N1CCCC(c2noc(C)n2)C1,test_scaffolds
CCc1nc(C2CCCN(C(=O)c3ccc(S(C)=O)cc3)C2)no1,test_scaffolds
CNc1snc(C)c1C(=O)N1CCCC(c2noc(C(C)C)n2)C1,test_scaffolds
CC(C)c1nc(C2CCCN(C(=O)c3cc(Cl)c[nH]3)C2)no1,test_scaffolds
CC(C)c1nc(C2CCCN(C(=O)CN3CCCNC3=O)C2)no1,test_scaffolds
CC(C)c1nc(C2CCCN(C(=O)C(C)n3ccnc3)C2)no1,test_scaffolds
Cc1csc(C2CCCCN2C(=O)CCc2ccccc2)n1,test_scaffolds
Cc1csc(C2CCCCN2C(=O)CCCc2nc(C)no2)n1,test_scaffolds
Cc1csc(C2CCCCN2C(=O)CC2CCCO2)n1,test_scaffolds
CN(C)C(C)(C(=O)NC1CCCc2c1cnn2C)c1ccccc1,test_scaffolds
COc1cc(O)c(C(=O)Oc2ccccc2)cc1OC,test_scaffolds
Cc1csc(CNC(=O)c2cc(-c3ccccc3)[nH]n2)n1,test_scaffolds
CCOC(=O)CC1NCCN(Cc2ccccc2)C1=O,test_scaffolds
CCOC(=O)c1ccc2nnc(NCC3CCCC3)n2c1,test_scaffolds
CC1(C)C2CCC1(CS(=O)(=O)N1CCN(CCO)CC1)C(=O)C2,test_scaffolds
CC(C)(C)OC(=O)NC1CCCN(S(=O)(=O)N2CCOCC2)C1,test_scaffolds
Cc1cc(C)c(CNC(=O)NCC2(c3ccccc3)CCC2)c(=O)[nH]1,test_scaffolds
N#CCn1cc(C(=O)N2CCCC2Cn2cccn2)c2ccccc21,test_scaffolds
CC(OCC1CC1)C(=O)N1CCCC1Cn1cccn1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2cn(CC#N)c3ccccc23)c1,test_scaffolds
CC(=O)Nc1nc(C(=O)N2CCCC2Cn2nc(C)cc2C)cs1,test_scaffolds
Cc1cc(C)n(CC2CCCN2C(=O)C2CC2c2cnn(C)c2)n1,test_scaffolds
Cc1nn(C)c(C)c1C1CCCN1C(=O)c1ccc2c(c1)CCC2,test_scaffolds
Cc1nn(C)c(C)c1C1CCCN1C(=O)CCc1nc(C(C)C)no1,test_scaffolds
Cc1nn(C)c(C)c1C1CCCN1C(=O)COCC1CC1,test_scaffolds
Cc1nn(C)c(C)c1C1CCCN1C(=O)c1ccnc(N(C)C)c1,test_scaffolds
Cc1nn(C)c(C)c1C1CCCN1C(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
Cc1nn(C)c(C)c1C1CCCN1C(=O)c1ccc2nnc(C)n2c1,test_scaffolds
Cc1noc(C)c1C(C)C(=O)N1CCCC1c1c(C)nn(C)c1C,test_scaffolds
CNC(=O)c1ccc(C(=O)N2CCCC2c2c(C)nn(C)c2C)cn1,test_scaffolds
COc1c(C2CCCN2C(=O)CCCc2cccs2)c(C)nn1C,test_scaffolds
COc1c(C2CCCN2C(=O)Cc2c(C)noc2C)c(C)nn1C,test_scaffolds
CCc1nnsc1C(=O)N1CCCC1c1c(C)nn(C)c1OC,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2c(C)nn(C)c2OC)cn1,test_scaffolds
CCOc1ncccc1C(=O)N1CCCC1c1c(C)nn(C)c1OC,test_scaffolds
COc1c(C2CCCN2C(=O)c2ccc(N(C)C)nc2)c(C)nn1C,test_scaffolds
COc1c(C2CCCN2C(=O)c2cccnc2N(C)C)c(C)nn1C,test_scaffolds
COc1c(C2CCCN2C(=O)c2ccnc(N(C)C)c2)c(C)nn1C,test_scaffolds
CCOc1ccc(C(=O)N2CCCC2c2c(C)nn(C)c2OC)cn1,test_scaffolds
COc1c(C2CCCN2C(=O)C(C)n2ccnc2)c(C)nn1C,test_scaffolds
COc1c(C2CCCN2C(=O)C2CC2c2cccnc2)c(C)nn1C,test_scaffolds
COc1c(C2CCCN2C(=O)C(C)c2c(C)noc2C)c(C)nn1C,test_scaffolds
O=C(c1cc(Cl)c2c(c1)OCCO2)N1CCCC(n2cncn2)C1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCCC(n2cncn2)C1,test_scaffolds
CC(C(=O)N1CCCC(n2cncn2)C1)n1cccn1,test_scaffolds
O=C(c1cccnc1N1CCCCC1)N1CCCC(n2cncn2)C1,test_scaffolds
CC(C)C(OCC1CCCO1)C(=O)N1CCCC(n2cncn2)C1,test_scaffolds
Cc1nn(C)c(C)c1C(C)C(=O)N1CCCC(n2cncn2)C1,test_scaffolds
CC(C)(C(=O)N1CCCC(n2cncn2)C1)n1cc(Cl)cn1,test_scaffolds
Cn1cc(CC(=O)N2CCCC(n3cncn3)C2)cn1,test_scaffolds
Cc1ccc(=O)n(CC(=O)N2CCCC(n3cncn3)C2)n1,test_scaffolds
CCc1noc(C)c1C(=O)N1CCCC(n2nc(C)nc2C)C1,test_scaffolds
Cc1nc(C)n(C2CCCN(C(=O)c3c(C)noc3C(C)C)C2)n1,test_scaffolds
Cc1nc(C)n(C2CCCN(C(=O)C(C)n3cccn3)C2)n1,test_scaffolds
Cc1nc(C)n(C2CCCN(C(=O)c3cnc4[nH]nc(C)c4c3)C2)n1,test_scaffolds
Cc1nc(C)n(C2CCCN(C(=O)c3cccc4c3OCO4)C2)n1,test_scaffolds
Cc1cnn(CC(=O)N2CCCC(n3nc(C)nc3C)C2)c1,test_scaffolds
Cc1nc(C)n(C2CCCN(C(=O)C(C)OCC3CCCO3)C2)n1,test_scaffolds
Cc1nc(C)n(C2CCCN(C(=O)c3cccc4c3OCCO4)C2)n1,test_scaffolds
Cc1nc(C)n(C2CCCN(C(=O)C(C)c3c(C)nn(C)c3C)C2)n1,test_scaffolds
Cc1ccc(=O)n(CC(=O)N2CCCC(n3nc(C)nc3C)C2)n1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)c3ccc(F)cc3F)C2)n1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)c3ccc(F)c(F)c3)C2)n1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)c3ccc[nH]3)C2)n1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)c3cc(F)ccc3C)C2)n1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)c3sc(C)nc3C)C2)n1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)C3CC(=O)N(C)C3)C2)n1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)C(C)OCc3ccccc3)C2)n1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)CCNc3ncccn3)C2)n1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)c3scnc3C)C2)n1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)c3cccc(F)c3F)C2)n1,test_scaffolds
CC(=O)NC(C)(C(=O)N1CCCC(n2nc(C)cc2C)C1)C1CC1,test_scaffolds
Cc1cc(C)n(C2CCCN(C(=O)c3cc(F)c(F)c(F)c3)C2)n1,test_scaffolds
Cc1cnn(C2CCCN(C(=O)c3n[nH]c4c3CCC4)C2)c1,test_scaffolds
COCCOc1cccc(C(=O)N2CCCC(n3cc(C)cn3)C2)c1,test_scaffolds
Cc1c(NC(=O)Nc2cnn(C)c2)cccc1OCC(F)(F)F,test_scaffolds
Cc1nc(C2CCCN(C(=O)NCCc3ccccc3Cl)C2)no1,test_scaffolds
COc1cccc(CCNC(=O)NC2CC2)c1O,test_scaffolds
CNC(=O)CN1CCN(C(=O)c2cc(C)nc3c2c(C)nn3C)CC1,test_scaffolds
CC(C)(CO)NC(=O)Nc1cccc2cccnc12,test_scaffolds
C=CCN1C(=O)C2C3CC4C(OC1(C1CCCCC1)C42)C3O,test_scaffolds
CC(C)N1C(=O)C=C(c2cccnc2)Nc2ccccc21,test_scaffolds
Cc1ccc2c(c1)NC(=O)C=C(c1cccnc1)N2,test_scaffolds
Cc1ccc2c(c1)N(C(C)C)C(=O)C=C(c1cccnc1)N2,test_scaffolds
COc1ccc2c(c1)N(C(C)C)C(=O)C=C(c1cccnc1)N2,test_scaffolds
COc1ccc2c(c1)NC(=O)C=C(c1cccnc1)N2,test_scaffolds
Nc1cccc(OCc2n[nH]c(C3CCCO3)n2)c1,test_scaffolds
COC(=O)COc1ccnc2c(C(C)C)cccc12,test_scaffolds
CCOC(=O)COc1ccnc2c(C(C)C)cccc12,test_scaffolds
CCOC(=O)c1cnc2ccc(C(C)=O)cc2c1Cl,test_scaffolds
COc1c(C#N)cnc2ccc(C(F)(F)F)cc12,test_scaffolds
COc1c(C#N)cnc2ccc(Br)cc12,test_scaffolds
N#Cc1cnc2c(F)cc(F)cc2c1OCCO,test_scaffolds
CCOc1cccc2c(OCC(=O)OC)cc(C)nc12,test_scaffolds
CCOC(=O)COc1cc(C)nc2c(OCC)cccc12,test_scaffolds
CCOC(=O)c1cnc2cc(OCC)ccc2c1Cl,test_scaffolds
CCOC(=O)COc1cc(C)nc2ccc(OCC)cc12,test_scaffolds
CCOc1ccc2nc(C)cc(OCC(=O)OC)c2c1,test_scaffolds
CCOC(=O)c1cnc2cc(C(F)(F)F)c(Cl)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2c(Br)cc(C)cc2c1NC,test_scaffolds
COC(=O)COc1ccnc2c(Br)cc(C)cc12,test_scaffolds
Cc1cc(Br)c2nccc(OCC#N)c2c1,test_scaffolds
Cc1cc(Br)c2nccc(OCC(N)=O)c2c1,test_scaffolds
CCOC(=O)c1cnc2cc(Cl)c(C)cc2c1N,test_scaffolds
CCOC(=O)c1cnc2cc(Cl)c(C)cc2c1N(C)C,test_scaffolds
CCOC(=O)c1cnc2cc(Cl)c(C)cc2c1NC,test_scaffolds
CCOC(=O)c1cnc2cc(Cl)c(C)cc2c1NCCO,test_scaffolds
Nc1ccccc1OCc1n[nH]c(C2CCCO2)n1,test_scaffolds
CN(C)c1cc(C(F)(F)F)nc(NC(C(N)=O)c2ccccc2)n1,test_scaffolds
CCc1nc(NCCN2CCOCC2)c2c(n1)c(C)nn2CC,test_scaffolds
CCCc1nc(Nc2c(C)nn(CC)c2C)c2c(n1)c(C)nn2CC,test_scaffolds
CCCc1nc(Nc2cnn(C)c2)c2c(n1)c(C)nn2CC,test_scaffolds
CCCc1nc(NCc2ccccc2OC)c2c(n1)c(C)nn2CC,test_scaffolds
CN1C(=O)CCC(C(=O)NCC2CCCC2)C1c1cccs1,test_scaffolds
CN1C(=O)CCC(C(=O)N2CCOCC2)C1c1cccs1,test_scaffolds
CN1C(=O)CCC(C(=O)NCc2ccncc2)C1c1cccs1,test_scaffolds
CN1C(=O)CCC(C(=O)NCc2cccnc2)C1c1cccs1,test_scaffolds
CC1CN(C(=O)C2CCC(=O)N(C)C2c2cccs2)CC(C)O1,test_scaffolds
Cc1ccc(C2C(C(=O)N3CCCCC3C)CCC(=O)N2C)cc1,test_scaffolds
Cc1ccc(C2C(C(=O)NCc3ccncc3)CCC(=O)N2C)cc1,test_scaffolds
Cc1ccc(C2C(C(=O)N3CCC(C)CC3)CCC(=O)N2C)cc1,test_scaffolds
Cc1ccc(C2C(C(=O)N3CCCCC3)CCC(=O)N2C)cc1,test_scaffolds
CCn1nc(C)c2nc(C(C)C)nc(Nc3c(C)nn(C)c3C)c21,test_scaffolds
CCn1nc(C)c(Nc2nc(C(C)C)nc3c(C)nn(CC)c23)c1C,test_scaffolds
CCn1nc(C)c2nc(C(C)C)nc(Nc3cnn(C)c3)c21,test_scaffolds
CCn1nc(C)c2nc(C(C)C)nc(Nc3cccc(C(N)=O)c3)c21,test_scaffolds
CCn1nc(C)c2nc(C(C)C)nc(N(C)Cc3cccs3)c21,test_scaffolds
CCn1nc(C)c2nc(C(C)C)nc(NCCN3CCOCC3)c21,test_scaffolds
Cc1nnc(C(NC(=O)c2ccccc2C)C(N)=O)o1,test_scaffolds
O=c1c2nc(-c3ccccc3)oc2ncn1CCCO,test_scaffolds
N#Cc1cn(-c2ccccc2)nc1C(=O)NCc1ccccc1,test_scaffolds
NC(=O)c1cn(-c2ccccc2)nc1C(=O)NCc1ccccc1,test_scaffolds
O=S(=O)(NCCCn1cccn1)c1cnn(-c2ccccn2)c1,test_scaffolds
Cc1cc(NS(=O)(=O)c2cnn(-c3ccccn3)c2)n(C)n1,test_scaffolds
CCn1nc(C)cc1NS(=O)(=O)c1cnn(-c2ccccn2)c1,test_scaffolds
Cc1[nH]c(=NS(=O)(=O)c2cnn(-c3ccccn3)c2)sc1C,test_scaffolds
CCCn1nc(C)cc1NS(=O)(=O)c1cnn(-c2ccccn2)c1,test_scaffolds
CCC(C)n1nccc1NS(=O)(=O)c1cnn(-c2ccccn2)c1,test_scaffolds
O=S(=O)(c1cnn(-c2ccccn2)c1)N1CCOCC1,test_scaffolds
O=S(=O)(NC1CC1)c1cnn(-c2ccccn2)c1,test_scaffolds
O=S(=O)(NCc1ccccn1)c1cnn(-c2ccccn2)c1,test_scaffolds
O=S(=O)(NCc1ccncc1)c1cnn(-c2ccccn2)c1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2cnn(-c3ccccn3)c2)[nH]1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2cnn(-c3ccccn3)c2)s1,test_scaffolds
CC1CN(S(=O)(=O)c2cnn(-c3ccccn3)c2)CC(C)O1,test_scaffolds
O=S(=O)(c1cnn(-c2ccccn2)c1)N1CCCC1,test_scaffolds
CCn1nc(C)c(S(=O)(=O)N2CCCC2)c1C,test_scaffolds
CC(C)n1cc(S(=O)(=O)NCc2cccnc2)cn1,test_scaffolds
Cn1nnnc1-c1ccc(C(=O)N2CCOCC2)cc1,test_scaffolds
CC1CN(C(=O)c2ccc(-c3nnnn3C)cc2)CC(C)O1,test_scaffolds
CC(C)n1nnnc1CNC(=O)C1COc2ccccc2O1,test_scaffolds
Cc1ccc(C2C(C(=O)N3CC(C)CC(C)C3)CCC(=O)N2C)cc1,test_scaffolds
Cn1cc(C(=O)NCCCn2ncc3ccccc32)cn1,test_scaffolds
O=C(NCCCn1ncc2ccccc21)c1ccn(C2CCCC2)n1,test_scaffolds
O=C(Cc1cccs1)NCCCn1ncc2ccccc21,test_scaffolds
Cc1occc1C(=O)NCCCn1ncc2ccccc21,test_scaffolds
O=C(NCCCn1ncc2ccccc21)c1cccnc1,test_scaffolds
Cc1cc(C(=O)NCCCn2ncc3ccccc32)c(C)o1,test_scaffolds
Cc1ccc2cnn(CCCNC(=O)Cc3cccs3)c2c1,test_scaffolds
Cc1ccc2cnn(CCCNC(=O)c3ccoc3C)c2c1,test_scaffolds
Cc1ccc2cnn(CCCNC(=O)c3cccnc3)c2c1,test_scaffolds
Cc1cccc2c1cnn2CCCNC(=O)c1cnn(C)c1,test_scaffolds
Cc1occc1C(=O)NCCCn1ncc2c(C)cccc21,test_scaffolds
Cc1cccc2c1cnn2CCCNC(=O)c1cccnc1,test_scaffolds
Cc1cc(C(=O)NCCCn2ncc3c(C)cccc32)c(C)o1,test_scaffolds
O=C(NCCN1CCOCC1)C1CCC(=O)N1Cc1ccco1,test_scaffolds
O=C(NCC1CCCO1)C1CCC(=O)N1Cc1ccco1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)C1CCC(=O)N1Cc1ccco1,test_scaffolds
O=C(NC1CCCC1)C1CCC(=O)N1Cc1cccs1,test_scaffolds
Cc1ccnc(NC(=O)c2cc(C)nc(N3CCCCC3)n2)c1,test_scaffolds
Cc1cccc(NC(=O)c2cc(C)nc(N3CCCCC3)n2)n1,test_scaffolds
Cc1cc(C(=O)NCc2cccnc2)nc(N2CCCCC2)n1,test_scaffolds
Cc1cc(C(=O)N2CCc3ccccc3C2)nc(N2CCCCC2)n1,test_scaffolds
Cc1ccc(CN2C(=O)CCC2C(=O)NCC2CCCO2)o1,test_scaffolds
CCCn1nc(C)cc1NC(=O)c1cc(C)nc(N2CCCC2)n1,test_scaffolds
Cc1cc(C(=O)NC2CCCC2)nc(N2CCCC2)n1,test_scaffolds
Cc1nn(C)c(C)c1CN(C)C(=O)c1nnsc1C,test_scaffolds
Cc1snnc1C(=O)N(C)Cc1cccs1,test_scaffolds
Cc1snnc1C(=O)N1CCN(c2ccccc2F)CC1,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2nnsc2C)CC1,test_scaffolds
Cc1snnc1C(=O)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
Cc1snnc1C(=O)N1CCN(c2ccccc2)CC1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)c2nnsc2-c2ccccc2)n1,test_scaffolds
O=C(NCCCn1cccn1)c1nnsc1-c1ccccc1,test_scaffolds
Cc1nn(C)c(C)c1CNC(=O)c1nnsc1-c1ccccc1,test_scaffolds
Cc1c(CNC(=O)c2nnsc2-c2ccccc2)cnn1C,test_scaffolds
O=C(NCc1cccnc1)c1nnsc1-c1ccccc1,test_scaffolds
Cc1ccc(-c2snnc2C(=O)NCc2c(C)nn(C)c2C)cc1,test_scaffolds
COc1cc(C(=O)NCCCn2cccn2)cc2occc12,test_scaffolds
COc1cc(C(=O)N(C)Cc2ccco2)cc2occc12,test_scaffolds
COc1cc(C(=O)NCc2ccco2)cc2occc12,test_scaffolds
COc1cc(C(=O)Nc2ccc(C)cn2)cc2occc12,test_scaffolds
CCOc1cc(C(=O)NCCCn2nc(C)cc2C)cc2occc12,test_scaffolds
CCOc1cc(C(=O)NCCCn2cccn2)cc2occc12,test_scaffolds
CCOc1cc(C(=O)N(C)Cc2ccco2)cc2occc12,test_scaffolds
CCOc1cc(C(=O)NCc2ccco2)cc2occc12,test_scaffolds
CCOc1cc(C(=O)Nc2cccc(C)n2)cc2occc12,test_scaffolds
CCOc1cc(C(=O)Nc2ccc(C)cn2)cc2occc12,test_scaffolds
CCOc1cc(C(=O)N2CCCC2)cc2occc12,test_scaffolds
CC(C)Oc1cc(C(=O)N(C)Cc2ccco2)cc2occc12,test_scaffolds
CC(C)Oc1cc(C(=O)NCc2ccco2)cc2occc12,test_scaffolds
Cc1cccc(NC(=O)c2cc(OC(C)C)c3ccoc3c2)n1,test_scaffolds
CC(C)Oc1cc(C(=O)N2CCCC2)cc2occc12,test_scaffolds
Cc1ccc(CNC(=O)c2cc(OC(C)C)c3ccoc3c2)o1,test_scaffolds
C=CCOc1cc(C(=O)N(C)Cc2ccco2)cc2occc12,test_scaffolds
C=CCOc1cc(C(=O)Nc2cc(C)ccn2)cc2occc12,test_scaffolds
C=CCOc1cc(C(=O)NCc2ccco2)cc2occc12,test_scaffolds
C=CCOc1cc(C(=O)Nc2cccc(C)n2)cc2occc12,test_scaffolds
C=CCOc1cc(C(=O)Nc2ccc(C)cn2)cc2occc12,test_scaffolds
C=CCOc1cc(C(=O)N2CCCC2)cc2occc12,test_scaffolds
C=CCOc1cc(C(=O)NCc2ccc(C)o2)cc2occc12,test_scaffolds
COCc1cccc(S(=O)(=O)N=c2[nH]c(C)cs2)c1,test_scaffolds
COCc1cccc(S(=O)(=O)N=c2[nH]cc(C)s2)c1,test_scaffolds
CCN(CC)c1nc(C)cc(C(=O)Nc2cccc(C)n2)n1,test_scaffolds
CCN(CC)c1nc(C)cc(C(=O)Nc2ccc(C)cn2)n1,test_scaffolds
CCN(CC)c1nc(C)cc(C(=O)N2CCCCC2C)n1,test_scaffolds
CCN(CC)c1nc(C)cc(C(=O)NCc2cccnc2)n1,test_scaffolds
CCN(CC)c1nc(C)cc(C(=O)N2CCCC(C)C2)n1,test_scaffolds
CCN(CC)c1nc(C)cc(C(=O)N2CCCCC2)n1,test_scaffolds
COc1nc(C)cc(C(=O)N2CCN(c3ccccc3)CC2)n1,test_scaffolds
CCn1nc(C)c(CCC(=O)NCc2cccnc2)c1C,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cnn(Cc2ccccc2F)c1,test_scaffolds
NC(=O)c1ccc(C(=O)N(Cc2ccccc2)C2CCCCC2)nc1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2cc(C)n(C)c2C)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2cc(=O)c3ccccc3[nH]2)c(=O)[nH]1,test_scaffolds
COC(=O)c1cc(C)nc(NC(C)c2ccccc2)n1,test_scaffolds
Cc1onc(N)c1S(=O)(=O)N1CCC(C(N)=O)CC1,test_scaffolds
Cc1onc(N)c1S(=O)(=O)N1CCCCC1C,test_scaffolds
CCC1CCCCN1S(=O)(=O)c1c(N)noc1C,test_scaffolds
Cc1onc(N)c1S(=O)(=O)N1CCCC(C)C1,test_scaffolds
Cc1onc(N)c1S(=O)(=O)N1CCC(C)CC1,test_scaffolds
Cc1onc(N)c1S(=O)(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
Cc1onc(N)c1S(=O)(=O)NCCc1cccs1,test_scaffolds
Cc1ccccc1C(=O)NCCCn1ncc2c1c(C)nn2C,test_scaffolds
Cc1cccc(C(=O)NCCCn2ncc3c2c(C)nn3C)c1,test_scaffolds
Cc1ccc(C(=O)NCCCn2ncc3c2c(C)nn3C)cc1,test_scaffolds
Cc1nn(C)c2cnn(CCCNC(=O)c3cccc(F)c3)c12,test_scaffolds
Cc1nn(C)c2cnn(CCCNC(=O)c3ccc(F)cc3)c12,test_scaffolds
CCn1nc(C)c2c1cnn2CCNC(=O)c1cc(C)on1,test_scaffolds
Cc1nc2c(Nc3c(C(N)=O)nn(C)c3C)ncnc2[nH]1,test_scaffolds
Cc1nc2c(Nc3cccc(Cn4cccn4)c3)nc(N)nc2n1C,test_scaffolds
Cc1nc2c(Nc3cnn(C)c3)nc(N)nc2n1C,test_scaffolds
Cc1nc2c(Nc3cccc4cccnc34)nc(N)nc2n1C,test_scaffolds
CCc1nc(NCc2ccc(OC)cc2)c2c(n1)c(C)nn2CC,test_scaffolds
CCn1cc(NC(=O)C2CCC(=O)N(C)C2c2cccs2)cn1,test_scaffolds
Cc1ccc(NC(=O)c2cc(C)nc(N3CCCCC3)n2)nc1,test_scaffolds
Cc1ccc(CN2C(=O)CCC2C(=O)NCCN2CCOCC2)o1,test_scaffolds
Cc1cc(C(=O)Nc2nc(C)c(C)s2)nc(N2CCCC2)n1,test_scaffolds
Cc1cc(C(=O)Nc2nccs2)nc(N2CCCC2)n1,test_scaffolds
Cc1cc(C(=O)NCc2cccnc2)nc(N(C)C)n1,test_scaffolds
Cc1cc(C(=O)N2CCN(c3ccccc3F)CC2)nc(N(C)C)n1,test_scaffolds
Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc(N(C)C)n1,test_scaffolds
Cc1cc(C(=O)NCc2ccc3c(c2)OCO3)nc(N(C)C)n1,test_scaffolds
CCOCc1cccc(S(=O)(=O)N=c2[nH]c(C)c(C)s2)c1,test_scaffolds
CCOCc1cccc(S(=O)(=O)N=c2[nH]cc(C)s2)c1,test_scaffolds
CCOCc1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1ccccc1CNC(=O)COCc1nc(-c2ccccc2)no1,test_scaffolds
Cc1cc(C(=O)NCc2ccco2)nc(N2CCCCCC2)n1,test_scaffolds
Cc1cc(C(=O)NCCN2CCOCC2)nc(N2CCCCCC2)n1,test_scaffolds
Cc1cc(C(=O)NCc2cccnc2)nc(N2CCCCCC2)n1,test_scaffolds
Cc1cc(C(=O)Nc2nccs2)nc(N2CCCCCC2)n1,test_scaffolds
Cc1cc(C(=O)Nc2ncc(C)s2)nc(N2CCCCCC2)n1,test_scaffolds
Cc1cc(C(=O)NCc2ccc(C)o2)nc(N2CCCCCC2)n1,test_scaffolds
CC1CCCCN1C(=O)C1CCC(=O)N(C)C1c1cccc(F)c1,test_scaffolds
CC1CC(C)CN(C(=O)C2CCC(=O)N(C)C2c2cccc(F)c2)C1,test_scaffolds
CN1C(=O)CCC(C(=O)NCc2ccncc2)C1c1cccc(F)c1,test_scaffolds
CN1C(=O)CCC(C(=O)N2CCCCC2)C1c1cccc(F)c1,test_scaffolds
COc1ccc(C2C(C(=O)N3CCCCC3C)CCC(=O)N2C)cc1,test_scaffolds
COc1ccc(C2C(C(=O)N3CCCC(C)C3)CCC(=O)N2C)cc1,test_scaffolds
COc1ccc(C2C(C(=O)N3CCC(C)CC3)CCC(=O)N2C)cc1,test_scaffolds
COc1ccc(C2C(C(=O)N3CCCCC3)CCC(=O)N2C)cc1,test_scaffolds
CN1C(=O)CC(C(=O)NCc2ccccc2F)C1c1ccc(F)cc1,test_scaffolds
Cc1cccc(CNC(=O)C2CC(=O)N(C)C2c2ccc(F)cc2)c1,test_scaffolds
CN1C(=O)CC(C(=O)NCC2CCCO2)C1c1ccc(F)cc1,test_scaffolds
CN1C(=O)CC(C(=O)NCc2ccccc2)C1c1ccc(F)cc1,test_scaffolds
CN1C(=O)CC(C(=O)NCc2ccc(F)cc2)C1c1ccc(F)cc1,test_scaffolds
CN(CC1CCCO1)C(=O)NCCNC(=O)Cc1ccc(F)cc1,test_scaffolds
Cc1ncc2c(n1)CCCC2NC(=O)c1ccc(Cn2cccn2)cc1,test_scaffolds
CCCCS(=O)(=O)NC1CCCc2nc(-c3cccnc3)ncc21,test_scaffolds
CCn1ncc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1=O,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1cccc(F)c1,test_scaffolds
Cc1ncc2c(n1)CCCC2NC(=O)c1ccncc1,test_scaffolds
COc1ccc(Cl)cc1C(=O)NCCC(O)c1ccccc1,test_scaffolds
Cc1cc(=O)[nH]c(CSc2nnc(-c3cc(C)n(C)n3)o2)n1,test_scaffolds
O=C(NCCCn1cccn1)c1nnsc1-c1ccc(Cl)cc1,test_scaffolds
Cc1c(CNC(=O)c2nnsc2-c2ccc(Cl)cc2)cnn1C,test_scaffolds
O=C(NCc1cccnc1)c1nnsc1-c1ccc(Cl)cc1,test_scaffolds
C=CCn1nc(C)c(CCC(=O)Nc2nc3c(s2)CCCC3)c1C,test_scaffolds
C=CCn1nc(C)c(CCC(=O)NCc2cccnc2)c1C,test_scaffolds
O=C(NCc1cccs1)c1ccc2[nH]c(C(F)(F)F)nc2c1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(C)cc2)c(C(N)=O)n1,test_scaffolds
Cc1nscc1C(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
C=CCn1nc(C)c(CCC(=O)N2CCCC2)c1C,test_scaffolds
Cc1cc(C)n(CC(=O)NCCC(O)c2ccccc2)n1,test_scaffolds
O=C(NCCC(O)c1ccco1)c1ccc(Cn2cccn2)cc1,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1cc(F)ccc1F,test_scaffolds
O=C(NCC(=O)N1CCOCC1)c1cc(-c2cccs2)cs1,test_scaffolds
O=C(Nc1nccs1)c1cc(-c2cccs2)cs1,test_scaffolds
CCn1ccc(NC(=O)c2cc(-c3ccco3)cs2)n1,test_scaffolds
CCc1nnc(NC(=O)c2cc(-c3ccco3)cs2)s1,test_scaffolds
Cc1ccnc(NC(=O)c2ccc(-c3ccco3)o2)c1,test_scaffolds
Cc1cccc(NC(=O)c2ccc(-c3ccco3)o2)n1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(-c3ccco3)o2)nc1,test_scaffolds
Cc1cccc(-c2cccc(C(=O)NCCN3CCOCC3)c2)c1,test_scaffolds
O=C(NC1CC1)c1cccc(-c2ccc(F)cc2)c1,test_scaffolds
O=C(NCCN1CCOCC1)c1cccc(-c2ccc(F)cc2)c1,test_scaffolds
CN(Cc1cccs1)C(=O)c1ccc2[nH]c(C(F)(F)F)nc2c1,test_scaffolds
O=C(NCc1cccs1)c1ncccc1Cl,test_scaffolds
CCCNC(=O)c1ccnc2c(Br)cccc12,test_scaffolds
COCCNC(=O)c1ccnc2c(Br)cccc12,test_scaffolds
CCOCCCNC(=O)c1ccnc2c(Br)cccc12,test_scaffolds
COCCCNC(=O)c1ccnc2c(Br)cccc12,test_scaffolds
C=CCNC(=O)c1ccnc2c(Br)cccc12,test_scaffolds
O=C(Nc1cnn(CC(F)(F)F)c1)c1ccc(Cn2cccn2)o1,test_scaffolds
O=C(CCC(=O)N1CCCC1)Nc1cnn(CC(F)(F)F)c1,test_scaffolds
COc1ccc(CCC(=O)Nc2cnn(CC(F)(F)F)c2)cc1,test_scaffolds
O=C(CCn1ncc2ccccc21)Nc1cnn(CC(F)(F)F)c1,test_scaffolds
O=C(CCc1ccccc1F)Nc1cnn(CC(F)(F)F)c1,test_scaffolds
Cc1ccc(CCC(=O)Nc2cnn(CC(F)(F)F)c2)cc1,test_scaffolds
O=C(CCc1ccc(F)cc1)Nc1cnn(CC(F)(F)F)c1,test_scaffolds
O=C(CCc1ccccc1)Nc1cnn(CC(F)(F)F)c1,test_scaffolds
O=C(Nc1cnn(CC(F)(F)F)c1)C1CC1c1ccccc1,test_scaffolds
Cc1nn(CC(=O)NC(C)c2nc3ccccc3o2)c(C)c1Cl,test_scaffolds
Cc1cc(C)n(CC(=O)NC(C)c2nc3ccccc3o2)n1,test_scaffolds
CC(NC(=O)c1ccn(C2CCCC2)n1)c1nc2ccccc2o1,test_scaffolds
Cc1ccnn1C(C)C(=O)NC(C)c1nc2ccccc2o1,test_scaffolds
Cc1ccnn1CC(=O)NC(C)c1nc2ccccc2o1,test_scaffolds
Cc1ccn(CC(=O)NC(C)c2nc3ccccc3o2)n1,test_scaffolds
CC(C)C(=O)NCC(=O)NC(C)c1nc2ccccc2o1,test_scaffolds
CCCS(=O)(=O)NC(C)c1nc2ccccc2o1,test_scaffolds
CC(NS(=O)(=O)C(C)C)c1nc2ccccc2o1,test_scaffolds
COCCS(=O)(=O)NC(C)c1nc2ccccc2o1,test_scaffolds
CC(NC(=O)c1cccs1)c1nc2ccccc2o1,test_scaffolds
CC(NC(=O)c1cccnc1)c1nc2ccccc2o1,test_scaffolds
Cc1ccsc1C(=O)NC(C)c1nc2ccccc2o1,test_scaffolds
Cc1ccc(C(=O)NC(C)c2nc3ccccc3o2)s1,test_scaffolds
CC(NC(=O)c1cnccn1)c1nc2ccccc2o1,test_scaffolds
CC(NC(=O)CC(C)(C)C)c1nc2ccccc2o1,test_scaffolds
Cc1cc(C(=O)Nc2cnn(CCc3ccccc3)c2)nn1C,test_scaffolds
Cc1c(Cl)c(C(=O)Nc2cnn(CCc3ccccc3)c2)nn1C,test_scaffolds
Cn1ccc(C(=O)Nc2cnn(CCc3ccccc3)c2)n1,test_scaffolds
Cn1cc(Cl)c(C(=O)Nc2cnn(CCc3ccccc3)c2)n1,test_scaffolds
CCn1ccc(C(=O)Nc2cnn(CCc3ccccc3)c2)n1,test_scaffolds
CCn1cc(Cl)c(C(=O)Nc2cnn(CCc3ccccc3)c2)n1,test_scaffolds
CCCn1ccc(C(=O)Nc2cnn(CCc3ccccc3)c2)n1,test_scaffolds
Cc1cc(C(=O)Nc2cnn(CCc3ccccc3)c2)on1,test_scaffolds
O=C(Cn1ccc2ccccc21)Nc1cnn(CCc2ccccc2)c1,test_scaffolds
COc1cc(C(=O)Nc2cnn(CCc3ccccc3)c2)nn1C,test_scaffolds
CC(=O)N1CCCC(C(=O)Nc2cnn(CCc3ccccc3)c2)C1,test_scaffolds
COc1ccc2cc(NC(=O)CNC(=O)C(C)C)cnc2c1,test_scaffolds
COc1ccc2cc(NC(=O)C3CCCN(C(C)=O)C3)cnc2c1,test_scaffolds
COc1ccc(CC(=O)Nc2cnc3cc(OC)ccc3c2)cc1,test_scaffolds
COc1ccc2cc(NC(=O)c3cc(C)oc3C)cnc2c1,test_scaffolds
COc1ccc2cc(NC(=O)CC(C)C)cnc2c1,test_scaffolds
COc1ccc2cc(NC(=O)CC(C)(C)C)cnc2c1,test_scaffolds
COc1ccc2cc(NC(=O)Cc3ccc(F)cc3)cnc2c1,test_scaffolds
CCC(CC)C(=O)Nc1cnc2cc(OC)ccc2c1,test_scaffolds
CCC(C)(C)C(=O)Nc1cnc2cc(OC)ccc2c1,test_scaffolds
CCC(C)C(=O)Nc1cnc2cc(OC)ccc2c1,test_scaffolds
CC(CNC(=O)c1cc(NC(=O)C2CC2)n(C)n1)c1ccc(F)cc1,test_scaffolds
CC(CNC(=O)c1cnccn1)c1ccc(F)cc1,test_scaffolds
CC(CNC(=O)C1CCCO1)c1ccc(F)cc1,test_scaffolds
CC(C)c1ccc(C(O)CNC(=O)c2cnccn2)cc1,test_scaffolds
C=CCN(CC=C)C(=O)C(C)NC(=O)c1cc2ccccc2nc1C,test_scaffolds
CCn1nc(C)c(C(=O)NC(C)C(=O)N2CCCCC2)c1C,test_scaffolds
Cc1nn(C)cc1C(=O)NC(C)C(=O)N1CCCCC1,test_scaffolds
CCn1cc(C(=O)NC(C)C(=O)N2CCCCC2)c(C)n1,test_scaffolds
Cc1c(C(=O)NC(C)C(=O)N2CCCCC2)cnn1C,test_scaffolds
Cc1c(S(=O)(=O)NC(C)C(=O)N2CCCCC2)cnn1C,test_scaffolds
CC(NC(=O)c1cccc(-n2cnnn2)c1)C(=O)N1CCCCC1,test_scaffolds
Cc1c(NC(=O)CCC(=O)N2CCCC2)c(C(=O)N(C)C)nn1C,test_scaffolds
COc1ccc(CCC(=O)Nc2c(C(=O)N(C)C)nn(C)c2C)cc1,test_scaffolds
Cc1c(NC(=O)CCc2ccccc2F)c(C(=O)N(C)C)nn1C,test_scaffolds
Cc1ccc(CCC(=O)Nc2c(C(=O)N(C)C)nn(C)c2C)cc1,test_scaffolds
Cc1c(NC(=O)CCc2ccc(F)cc2)c(C(=O)N(C)C)nn1C,test_scaffolds
Cc1c(NC(=O)CCc2ccccc2)c(C(=O)N(C)C)nn1C,test_scaffolds
Cc1c(NC(=O)C2CC2c2ccccc2)c(C(=O)N(C)C)nn1C,test_scaffolds
COC(=O)c1nn(C)c(C)c1NC(=O)c1ccc(Cn2cccn2)o1,test_scaffolds
COC(=O)c1nn(C)c(C)c1NC(=O)CCC(=O)N1CCCC1,test_scaffolds
COC(=O)c1nn(C)c(C)c1NC(=O)CCc1ccc(OC)cc1,test_scaffolds
COC(=O)c1nn(C)c(C)c1NC(=O)CCn1ncc2ccccc21,test_scaffolds
COC(=O)c1nn(C)c(C)c1NC(=O)CCc1ccccc1F,test_scaffolds
COC(=O)c1nn(C)c(C)c1NC(=O)CCc1ccc(C)cc1,test_scaffolds
COC(=O)c1nn(C)c(C)c1NC(=O)CCc1ccc(F)cc1,test_scaffolds
COC(=O)c1nn(C)c(C)c1NC(=O)CCc1ccccc1,test_scaffolds
COC(=O)c1nn(C)c(C)c1NC(=O)C1CC1c1ccccc1,test_scaffolds
Cc1nn(Cc2cccc(C(=O)N(C)CC3CC3)c2)c(C)c1Cl,test_scaffolds
Cc1noc(C)c1Cc1ccc(C(=O)N(C)CC2CC2)o1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N(C)CC2CC2)c(C)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC2CC2)cc1C,test_scaffolds
CN(CC1CC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1,test_scaffolds
CCc1ccc(S(=O)(=O)N(C)CC2CC2)cc1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N(C)CC2CC2)c1,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)N(C)CC1CC1,test_scaffolds
CCOc1ccc(S(=O)(=O)N(C)CC2CC2)cc1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N(C)CC2CC2)cc1C,test_scaffolds
CN(CC1CC1)S(=O)(=O)c1ccc2c(c1)CCCC2,test_scaffolds
CN(CC1CC1)C(=O)CCn1ncc2ccccc21,test_scaffolds
Cc1ccc2c(cnn2CCC(=O)N(C)CC2CC2)c1,test_scaffolds
Cc1ccc2cnn(CCC(=O)N(C)CC3CC3)c2c1,test_scaffolds
CN(CC1CC1)C(=O)CCn1ncc2c(Cl)cccc21,test_scaffolds
Cc1nn(CCC(=O)N(C)CC2CC2)c2ccccc12,test_scaffolds
Cc1cccc2c1cnn2CCC(=O)N(C)CC1CC1,test_scaffolds
CN(CC1CC1)C(=O)CCn1ncc2ccc(Cl)cc21,test_scaffolds
COC(=O)c1c(NC(=O)c2ccc(Cn3cccn3)o2)c(C)nn1C,test_scaffolds
COC(=O)c1c(NC(=O)CCC(=O)N2CCCC2)c(C)nn1C,test_scaffolds
COC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)c(C)nn1C,test_scaffolds
COC(=O)c1c(NC(=O)CCn2ncc3ccccc32)c(C)nn1C,test_scaffolds
COC(=O)c1c(NC(=O)CCc2ccccc2F)c(C)nn1C,test_scaffolds
COC(=O)c1c(NC(=O)CCc2ccc(C)cc2)c(C)nn1C,test_scaffolds
COC(=O)c1c(NC(=O)CCc2ccc(F)cc2)c(C)nn1C,test_scaffolds
COC(=O)c1c(NC(=O)CCc2ccccc2)c(C)nn1C,test_scaffolds
COC(=O)c1c(NC(=O)C2CC2c2ccccc2)c(C)nn1C,test_scaffolds
O=C(Nc1cnn(CC2CC2)c1)c1cnn(Cc2ccccc2)c1,test_scaffolds
Cc1ccc(-c2cc(C(=O)Nc3cnn(CC4CC4)c3)no2)cc1,test_scaffolds
O=C(Nc1cnn(CC2CC2)c1)c1cc(-c2ccc(Cl)cc2)on1,test_scaffolds
O=C(Nc1cnn(CC2CC2)c1)c1cc(-c2ccc(F)cc2)on1,test_scaffolds
O=S(=O)(Nc1cnn(CC2CC2)c1)c1ccc2c(c1)CCC2,test_scaffolds
O=C(Nc1cnn(CC2CC2)c1)c1cc(-c2ccccc2F)on1,test_scaffolds
O=C(Nc1cnn(CC2CC2)c1)c1cccc(-n2cnnn2)c1,test_scaffolds
O=C(CCc1ccco1)Nc1cnn(CC2CC2)c1,test_scaffolds
O=C(Nc1cnn(CC2CC2)c1)C1COC2C=CC=CC2O1,test_scaffolds
O=C(Nc1cnn(CC2CC2)c1)c1cc(-c2ccccc2)on1,test_scaffolds
Cc1c(CCC(=O)NCc2csc(C3CC3)n2)cnn1C,test_scaffolds
CCn1cc(CCC(=O)NCc2csc(C3CC3)n2)c(C)n1,test_scaffolds
O=C(NCc1csc(C2CC2)n1)c1cnc2sccn2c1=O,test_scaffolds
Cc1c(S(=O)(=O)NCc2csc(C3CC3)n2)cnn1C,test_scaffolds
Cn1nc(C2CC2)cc1C(=O)NCc1csc(C2CC2)n1,test_scaffolds
CC(C1CC1)N(C)C(=O)C1Cc2ccccc2C(=O)O1,test_scaffolds
Cc1nc(C)n(C2CCCN(C(=O)CCCc3ccccn3)C2)n1,test_scaffolds
Cc1nc(C)n(C2CCCN(C(=O)COCC3CCCO3)C2)n1,test_scaffolds
Cc1cc(C)n(CC2CCCCN2CCS(=O)c2ccccc2)n1,test_scaffolds
c1cn(-c2ccc(CN3CCOC(Cn4cncn4)C3)cc2)cn1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)CN1CCOC(Cn2cncn2)C1,test_scaffolds
c1ccc(CC(c2ccccc2)N2CCOC(Cn3cncn3)C2)cc1,test_scaffolds
Cc1nc(C)n(CC2CN(Cc3ncc(C(C)(C)C)o3)CCO2)n1,test_scaffolds
Cc1nc(C)n(CC2CN(CCn3cccn3)CCO2)n1,test_scaffolds
CCc1nnc(CN2CCCC2c2c(C)nn(C)c2C)o1,test_scaffolds
COc1c(C2CCCN2Cc2nc(-c3ccco3)no2)c(C)nn1C,test_scaffolds
Cc1cnn(C2CN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)C2)c1,test_scaffolds
Cc1cnn(C2CN(Cc3cc(-c4cccs4)on3)C2)c1,test_scaffolds
Cc1cnn(C2CN(Cc3csc(-c4ccsc4)n3)C2)c1,test_scaffolds
Cc1cnn(C2CN(CCCOc3ccc(C#N)cc3)C2)c1,test_scaffolds
COc1cccc2c1OCC(NC(=O)N1CCOC(C)C1)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)N1CCC3(CC1)OCCO3)C2,test_scaffolds
Cn1c(C2CC2)nnc1S(=O)(=O)CC1CCCCC1,test_scaffolds
NC(=O)N1CCCC(C(=O)Nc2ccnn2-c2cccc(Cl)c2)C1,test_scaffolds
Cn1cc(C2CCCN2C(=O)c2cnc(-c3ncccn3)s2)cn1,test_scaffolds
Cn1cc(C2CCCN2C(=O)c2ccc3nncn3c2)cn1,test_scaffolds
c1csc(-c2nc(CNCCc3nccs3)cs2)c1,test_scaffolds
Cn1cc(CCC(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)cn1,test_scaffolds
Cn1nc(C2CC2)cc1C(=O)N1CCCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCCN(C(=O)CCOc2ccccc2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCCN(C(=O)C2CCC2)CC1,test_scaffolds
O=C(Nc1cc(-c2ccncc2)n[nH]1)c1ccc(Cn2cccn2)o1,test_scaffolds
Cc1cc(C(=O)Nc2cc(-c3ccncc3)n[nH]2)no1,test_scaffolds
CC(C)c1cc(C(=O)Nc2cc(-c3ccncc3)n[nH]2)no1,test_scaffolds
O=C(CNC(=O)c1cccs1)Nc1cc(-c2ccncc2)n[nH]1,test_scaffolds
Cc1cc(C(=O)Nc2cc(-c3ccncc3)n[nH]2)c(C)o1,test_scaffolds
O=C(Nc1cc(-c2ccncc2)n[nH]1)c1ccccn1,test_scaffolds
Cc1nc2ccccc2cc1C(=O)NCC(=O)C(C)(C)C,test_scaffolds
Cc1snnc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1,test_scaffolds
Cc1nn(C)c2nc(C3CC3)cc(C(=O)Nc3ccn(CC#N)n3)c12,test_scaffolds
N#CCn1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)n1,test_scaffolds
O=C(CCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)NCC1CC1,test_scaffolds
Cc1nn(Cc2cccc(C(=O)NCC3CC3)c2)c(C)c1Cl,test_scaffolds
Cc1noc(C)c1Cc1ccc(C(=O)NCC2CC2)o1,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)NCC1CC1,test_scaffolds
CCOc1ccc(S(=O)(=O)NCC2CC2)cc1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)NCC2CC2)cc1C,test_scaffolds
O=S(=O)(NCC1CC1)c1ccc2c(c1)CCCC2,test_scaffolds
Cc1ccc2cnn(CCC(=O)NCC3CC3)c2c1,test_scaffolds
O=C(CCn1ncc2ccc(Cl)cc21)NCC1CC1,test_scaffolds
COc1cccc(OCc2ccc(C(=O)NCC3CCC3)o2)c1,test_scaffolds
CC(=O)c1ccc(OCc2ccc(C(=O)NCC3CCC3)o2)cc1,test_scaffolds
COc1ccc(OCc2ccc(C(=O)NCC3CCC3)o2)cc1,test_scaffolds
CC(Oc1cccc(Br)c1)C(=O)NCC1CCC1,test_scaffolds
CC(Oc1ccccc1Br)C(=O)NCC1CCC1,test_scaffolds
CCn1ncc(Br)c1C(=O)NCC1CCC1,test_scaffolds
O=C(CCCC(=O)N1CCCCCC1)NCC1CCC1,test_scaffolds
Cn1ncc(Br)c1C(=O)NCC1CCC1,test_scaffolds
COCCN(Cc1ccccc1)C(=O)NCc1c(C)cc(C)[nH]c1=O,test_scaffolds
Cc1cc(C)c(CNC(=O)N(C)C2CCCc3ccccc32)c(=O)[nH]1,test_scaffolds
Cc1cc(=O)[nH]cc1-c1ccc(C(=O)NCc2cccs2)s1,test_scaffolds
Cc1cc2c(N3CCCC3)nc(-c3cccnc3)nc2s1,test_scaffolds
CCOc1cc(C(=O)NC(C)c2ccncc2)nn1-c1ccccc1,test_scaffolds
CCOc1cc(C(=O)NCc2cccc(F)c2)nn1-c1ccccc1,test_scaffolds
CCOc1cc(C(=O)NCc2ccccc2C)nn1-c1ccccc1,test_scaffolds
CCOc1cc(C(=O)N2CCCCC2C)nn1-c1ccccc1,test_scaffolds
CCOc1cc(C(=O)N2CCCC(C)C2)nn1-c1ccccc1,test_scaffolds
CCOc1cc(C(=O)NCc2ccccc2)nn1-c1ccccc1,test_scaffolds
CCOc1cc(C(=O)N2CCCCC2)nn1-c1ccccc1,test_scaffolds
CC(C)OCc1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCc1nc(NCc2ccccc2)c2c(n1)c(C)nn2CC,test_scaffolds
CCCc1nc(NCCN2CCOCC2)c2c(n1)c(C)nn2CC,test_scaffolds
O=C(NCCCn1cccn1)c1ccc(Oc2ccccc2)o1,test_scaffolds
CCC(C)C(=O)NCCc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COc1ccc(-c2csc(CNC(C)=O)n2)cc1,test_scaffolds
COc1ccc(-c2csc(CNC(=O)c3ccco3)n2)cc1,test_scaffolds
CCCCNC(=O)NCc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COCC(=O)NCc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
CCC(=O)NCc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COc1ccc(-c2csc(CNC(=O)C(C)C)n2)cc1,test_scaffolds
CCCC(=O)NCc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COc1ccc(-c2csc(CNC(=O)CC(C)(C)C)n2)cc1,test_scaffolds
CCCCC(=O)NCc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
CCC(C)C(=O)NCc1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COCc1cc(=O)[nH]c(N2CCN(C(=O)OC(C)(C)C)CC2)n1,test_scaffolds
Cc1ccc(C(=O)Nc2cnc(C)c(Cl)c2C)s1,test_scaffolds
CCc1nnc(NC(=O)C2(c3ccccc3)CCOCC2)s1,test_scaffolds
CCCc1nnc(NC(=O)C2(c3ccc(C)cc3)CCOCC2)s1,test_scaffolds
Cc1ccc(C2(C(=O)Nc3cc(C)nn3C)CCOCC2)cc1,test_scaffolds
CCOc1cc(C(=O)NCc2ccccc2F)nn1-c1ccccc1,test_scaffolds
CCOc1cc(C(=O)N2CCC(C)CC2)nn1-c1ccccc1,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1c(F)cccc1F,test_scaffolds
CCn1nc(C)c2nnn(Cc3ccccc3)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(Cc3ccccc3C)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(Cc3cccc(C)c3)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(Cc3ccc(C)cc3)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(Cc3ccccc3F)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(Cc3cccc(F)c3)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(Cc3ccc(F)cc3)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(Cc3cccc(C(F)(F)F)c3)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(Cc3ccccc3Cl)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(Cc3cccc(Cl)c3)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(Cc3ccc(Cl)cc3)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(Cc3ccc(Cl)cc3Cl)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(Cc3ccc(Cl)c(Cl)c3)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(Cc3c(F)cccc3Cl)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(Cc3ccc(C#N)cc3)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(Cc3cccc(Br)c3)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(Cc3ccc(Br)cc3)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(CC(=O)Nc3ccccc3)c(=O)c21,test_scaffolds
COCCS(=O)(=O)N1CCC(NC(=O)c2ccco2)CC1,test_scaffolds
CCn1nc(C)c(NC(=O)CCc2ccccc2)c1C(N)=O,test_scaffolds
COCc1nc(N2CCCC2)ncc1C(=O)Nc1c(C)nn(C)c1C,test_scaffolds
COC(=O)C1CCCCN1C(=O)COc1ccccc1,test_scaffolds
COC(=O)C1CC=CN1C(=O)OCc1ccccc1,test_scaffolds
COC(=O)c1c(Br)ccn1S(=O)(=O)c1ccccc1,test_scaffolds
O=S(=O)(c1ccccc1)n1ccc(Br)c1,test_scaffolds
Cc1nn(C)c2c1N(C(=O)OC(C)(C)C)CC(C)N2,test_scaffolds
CC(C)(C)OC(=O)N1CC(N2CCC(F)(F)C2)C1,test_scaffolds
Cc1nnc(COc2ccc(NC(=O)c3ccccc3)cc2)o1,test_scaffolds
Clc1ccc2cccnc2c1CN1CC(n2cccn2)C1,test_scaffolds
CS(=O)(=O)c1ccc(OCCCN2CC(n3cccn3)C2)cc1,test_scaffolds
Fc1cccc(-c2nc(CN3CC(n4cccn4)C3)co2)c1,test_scaffolds
Fc1ccc(OCCCN2CC(n3cccn3)C2)cc1,test_scaffolds
OCC1CCCN1c1cc(NC2CCCOC2)ncn1,test_scaffolds
CN1CCN(C2CCN(Cc3nc(=O)c4ccccc4[nH]3)CC2)C1=O,test_scaffolds
CC(C)c1nnc2n1CCN(CCc1nc3ccccc3c(=O)[nH]1)C2,test_scaffolds
CC(NC(=O)NCc1ccncc1)c1csc2ccccc12,test_scaffolds
C#CCN(CC1CCCO1)C(=O)Nc1cnc(C(C)(C)C)nc1,test_scaffolds
C#CCN(CC1CCCO1)C(=O)NCc1nncn1CC,test_scaffolds
COc1cccc(COC(=O)c2cccnc2SC)c1,test_scaffolds
Cc1cc(CN2CCc3cnc(C(C)C)nc3C2)no1,test_scaffolds
Cc1cnc(CN2CCc3cnc(C(C)C)nc3C2)cn1,test_scaffolds
CC(C(=O)NCCc1ccccc1)N1CCn2c(nnc2C2CC2)C1,test_scaffolds
CCCCOC(C)C(=O)N1CCN(C2CCCC2O)CC1,test_scaffolds
CC(C(=O)N1CCN(C2CCCC2O)CC1)N1CCOCC1,test_scaffolds
O=C(CCOCC(F)(F)F)N1CCN(C2CCCC2O)CC1,test_scaffolds
CC(OCc1ccccc1)C(=O)N1CCN(C2CCCC2O)CC1,test_scaffolds
COc1cccc(COCC(=O)N2CCN(C3CCCC3O)CC2)c1,test_scaffolds
CC(C)C(C(=O)N1CCN(C2CCCC2O)CC1)N1CCCC1=O,test_scaffolds
Cc1cc(C(=O)N2CCN(C3CCCC3O)CC2)c2ccccc2n1,test_scaffolds
CC(OCC1CCCO1)C(=O)N1CCN(C2CCCC2O)CC1,test_scaffolds
Cc1ccc(C2CC2C(=O)N2CCN(C3CCCC3O)CC2)s1,test_scaffolds
O=C(CC1CCCC1)N1CCN(C2CCCC2O)CC1,test_scaffolds
CC(=O)NC(C(=O)N1CCN(C2CCCC2O)CC1)C1CCCC1,test_scaffolds
O=C(COC1CCCC1)N1CCN(C2CCCC2O)CC1,test_scaffolds
Cc1nc(CNC(=O)CCSc2ccc(F)cc2)n[nH]1,test_scaffolds
Cc1cc(C(=O)NCc2nncn2C2CC2)c(C)n1C(C)C,test_scaffolds
CCCCc1ccc(NC(=O)Cn2cnc3c(N)ncnc32)cc1,test_scaffolds
CC(C)c1cccc(NC(=O)Cn2cnc3c(N)ncnc32)c1,test_scaffolds
CCC1C(=O)NCCN1C(=O)NC(C)c1ccc(F)cc1,test_scaffolds
CC1C(=O)NCCN1C(=O)NCc1ccc(OC(F)F)cc1,test_scaffolds
CCC1C(=O)NCCN1C(=O)NC(C)c1ccc(OC(F)F)cc1,test_scaffolds
COc1cc(C(C)NC(=O)N2CCNC(=O)C2C)ccc1OC(C)C,test_scaffolds
CC1C(=O)NCCN1C(=O)NCc1cc(F)cc(Br)c1,test_scaffolds
O=C(NCC1(c2ccc3c(c2)OCO3)CC1)N(CC(F)F)C1CC1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)NCCCN1CCCCC1=O,test_scaffolds
Cc1csc(CNC(=O)Cc2ccc(OCC(C)C)cc2)n1,test_scaffolds
C#CCN1CCCC1C(=O)Nc1cnn(CC2CCCO2)c1,test_scaffolds
C#CCN1CCCC1C(=O)Nc1cnn(Cc2cn3ccccc3n2)c1,test_scaffolds
COc1ccc(OC(C)C)c(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OC1CCCCC1C#N,test_scaffolds
Cc1cc(C)c(CNC(=O)c2c[nH]cc2C)c(=O)[nH]1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(C)cc2Cl)cn1,test_scaffolds
CC(=O)Nc1nc(CN2CCCC(c3ccnn3C)C2)cs1,test_scaffolds
CCOC(=O)Nc1ccc(Nc2cc(C)nc3ncnn23)cc1,test_scaffolds
O=C(Cc1ccccn1)N1CCN(C(=O)C2CC2c2ccco2)CC1,test_scaffolds
COc1ccc(NC(=O)NC2CCCCC2O)c(Br)c1,test_scaffolds
COCCNC(=O)NC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)N(Cc1cccnc1)C1CC1,test_scaffolds
COC(=O)Nc1cccc(C(=O)Oc2cc(C)ccc2C(N)=O)c1,test_scaffolds
O=C(NCc1ccccc1-c1ccc(Cn2ccnc2)cc1)NC1CC1,test_scaffolds
CC(Oc1ccccc1C#N)C(=O)N(CCC#N)CC1CCC1,test_scaffolds
Cc1cc(=O)oc2cc(NC(=O)C3CC4C=CC3C4)ccc12,test_scaffolds
O=C(NCc1nccs1)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
O=C(Cc1cc2ccccc2[nH]c1=O)NCc1nccs1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCN(CC3CCCO3)CC2)c(C)s1,test_scaffolds
Cc1cc(OCC(=O)N2CCC(OC(C)C)CC2)ccc1Cl,test_scaffolds
CC(C)OC1CCN(C(=O)CCCc2nc3ccccc3s2)CC1,test_scaffolds
O=C(Nc1cn[nH]c1)C1CC1c1ccc(Cl)cc1,test_scaffolds
Cc1nc(C)n(C2CCCN(C(=O)Cn3ncc4ccccc43)C2)n1,test_scaffolds
Cc1cc(CNC(=O)NC(C)c2nc(-c3ccccc3)cs2)no1,test_scaffolds
CC(NC(=O)NCC(C)(C)C(N)=O)c1nc(-c2ccccc2)cs1,test_scaffolds
Cc1c(C(=O)NC(COc2ccccc2)c2ccccc2)cnn1C,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N2CCCC2C(C)C)o1,test_scaffolds
CC(=O)N1CCN(C(=O)CCNC(=O)NC2CCCCC2C)CC1,test_scaffolds
CCc1nc(CNC(=O)NC2CCSc3ccccc32)cs1,test_scaffolds
CCCOc1ccc(CNC(=O)NCc2ccncc2)cn1,test_scaffolds
CC(C)C(NC(=O)NCc1cccnc1)c1nnc2n1CCC2,test_scaffolds
COCCN(Cc1ccco1)C(=O)NC(C)c1csc(C)n1,test_scaffolds
Cc1nc(C(C)NC(=O)N(C)C2CCC(C)CC2)cs1,test_scaffolds
Cc1nn(C(F)F)c(C)c1CC(=O)Nc1cc(C#N)cn1C(C)(C)C,test_scaffolds
Cc1nn(C)c(C)c1C(C)C(=O)Nc1cc(C#N)cn1C(C)(C)C,test_scaffolds
Cc1ccc2oc(C(=O)N3CCCC(c4noc(C)n4)C3)cc2n1,test_scaffolds
NC(=O)NCc1ccc(C(=O)Oc2cc(F)ccc2F)cc1,test_scaffolds
N#Cc1ccc(NC(=O)CCn2nnc3ccccc3c2=O)nc1,test_scaffolds
N#Cc1ccc(NC(=O)c2cccc(-n3cnnn3)c2)nc1,test_scaffolds
O=C(C1CCOC1)N1CCCC(c2nccs2)C1,test_scaffolds
CCN(CC)c1ccc(C(=O)N2CCCC(c3nccs3)C2)cn1,test_scaffolds
O=C(C1CC1c1ccc(F)cc1)N1CCCC(c2nccs2)C1,test_scaffolds
O=C(C1COc2ccccc2C1)N1CCCC(c2nccs2)C1,test_scaffolds
O=C1CCCN1CC(=O)N1CCCC(c2nccs2)C1,test_scaffolds
Cc1noc(CCCC(=O)N2CCCCC2c2nccs2)n1,test_scaffolds
O=C(c1ccc2c(c1)OCCO2)N1CCCCC1c1nccs1,test_scaffolds
Cc1cc(C)n(CC(=O)N2CCCC(n3cncn3)C2)n1,test_scaffolds
Cc1noc(C)c1C(=O)N1CCCC(n2cncn2)C1,test_scaffolds
CCc1noc(C)c1C(=O)N1CCCC(n2cncn2)C1,test_scaffolds
Cc1ccsc1CNC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
O=C(NCCNS(=O)(=O)C1CCCCC1)c1ccccc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN(C)S(=O)(=O)C1CCCCC1,test_scaffolds
Cc1cc(NC(=O)N(C2CC2)C2CCCc3ccccc32)no1,test_scaffolds
O=C(C1CC1c1ccccc1F)N1CCCC(c2nccs2)C1,test_scaffolds
Cc1nnc2ccc(NCC(c3cccs3)N3CCOCC3)nn12,test_scaffolds
O=C(OCCOc1cccc(Br)c1)C1CCOCC1,test_scaffolds
O=C(Nc1cccnc1N1CCCC1)c1ccc(-n2ccnc2)cc1,test_scaffolds
C#CCN1CCCCC1C(=O)NCc1nnc2n1CCCC2,test_scaffolds
O=C(NC1c2ccccc2CC1O)c1ccc2ccccc2c1,test_scaffolds
CCC(C)(C)NC(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
CCc1c(C(=O)Nc2ccc(Oc3cccnc3)c(C)c2)cnn1C,test_scaffolds
O=C(Cc1n[nH]c2ccccc12)NCc1cccnc1,test_scaffolds
O=C(Cc1n[nH]c2ccccc12)Nc1cccnc1,test_scaffolds
NC(=O)C1CCN(C(=O)Cc2n[nH]c3ccccc23)CC1,test_scaffolds
C#CCOc1ccc(NC(=O)c2sccc2-n2cnnn2)cc1,test_scaffolds
O=C(CC1CCCc2ccccc21)N1CCCC(n2cncn2)C1,test_scaffolds
CCn1c(C)nnc1S(=O)(=O)CC(=O)N1C(C)CCCC1C,test_scaffolds
Cc1csc(C2CCCCN2C(=O)c2ccc(N(C)C)nn2)n1,test_scaffolds
COc1cccc(C2CC2C(=O)N2CCCC(c3nccs3)C2)c1,test_scaffolds
Cn1c(=O)ccn(CC(=O)N2CCCC(c3nccs3)C2)c1=O,test_scaffolds
NC(=O)c1ccccc1COC(=O)C1Cc2ccccc2C(=O)O1,test_scaffolds
Cc1csc(C2CCCCN2C(=O)c2ccc3c(c2)OCCO3)n1,test_scaffolds
Cc1csc(C2CCCCN2C(=O)c2ccoc2C)n1,test_scaffolds
Cc1csc(C2CCCCN2C(=O)c2cc(C)oc2C)n1,test_scaffolds
Cc1csc(C2CCCCN2C(=O)CCc2ccc(C#N)cc2)n1,test_scaffolds
Cc1csc(C2CCCCN2C(=O)c2ccc(=O)n(C)c2)n1,test_scaffolds
CCc1noc(CCCC(=O)N2CCCCC2c2nc(C)cs2)n1,test_scaffolds
Cc1csc(C2CCCCN2C(=O)C2CCOc3ccccc32)n1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(OCC(F)(F)C(F)F)nc2)on1,test_scaffolds
COc1ccc2oc(C)c(C(=O)NCCN3CCOCC3C)c2c1,test_scaffolds
Cc1ccc(-n2nnc(C(=O)NCCN3CCOCC3C)c2C)cc1,test_scaffolds
Cc1ncc(CNC(=O)NCC2CN3CCCC3CO2)s1,test_scaffolds
Cc1nc2c(c(C)c1CC(=O)NCC(C)(C)C)c(=O)[nH]n2C,test_scaffolds
CN(C)C(=O)Cc1nc(CN2CCCC(c3ccn[nH]3)C2)cs1,test_scaffolds
CC(C)N(C)C(=O)c1ccc(Cl)c(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CN(C)C(=O)CNC(=O)N1CCN(Cc2ccccc2)C(C)(C)C1,test_scaffolds
COC(CNC(=O)N(C)CCN1CCOCC1)c1ccccc1,test_scaffolds
CC(NC(=O)N1CCNC(=O)CC1)c1ccc(OC(F)F)cc1,test_scaffolds
Cc1nn(-c2ccc(F)cc2)cc1CNC(=O)N1CCNC(=O)CC1,test_scaffolds
CN(CCN1CCOCC1)C(=O)NCC1CC=CCC1,test_scaffolds
Cc1nn(C)c(C)c1C(C)NC(=O)NCc1ccc2ccccc2c1,test_scaffolds
Cc1ccc2c(c1C)OCC2NC(=O)N(C)CCN1CCOCC1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)Nc1cnn(CCO)c1,test_scaffolds
CN1CCOC(CNCc2ccccc2OCc2ccccn2)C1,test_scaffolds
Cc1nn(C(C)C)c(C)c1NC(=O)Nc1cccc(COC(C)C)c1,test_scaffolds
COCCOc1c(Cl)cccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CCC(NC(=O)c1cc(C(C)=O)c[nH]1)c1ccccc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)N(C)C(C)c2cc(C)ccc2C)cc1,test_scaffolds
Cc1nc(CN(C)C(=O)NC2CCc3c(F)cccc32)cs1,test_scaffolds
O=c1[nH]nc(-c2nc(-c3cccs3)no2)c2ccccc12,test_scaffolds
CCCc1cc(-c2nc(-c3cnn4c(C)cc(C)nc34)no2)[nH]n1,test_scaffolds
COc1ccc(Cc2noc(-c3cc4ccccc4c(=O)[nH]3)n2)cc1,test_scaffolds
Cn1nc(-c2nc(-c3cc(Br)cs3)no2)ccc1=O,test_scaffolds
COc1ccc(Cc2noc(-c3ccoc3)n2)cc1OC,test_scaffolds
Cc1cc(C)n(-c2ccc(-c3noc(CNS(C)(=O)=O)n3)cn2)n1,test_scaffolds
C#CCN1CCCCC1C(=O)Nc1nc(-c2ccsc2)ns1,test_scaffolds
O=C(Nc1ccc(F)cc1F)c1ccc(OCC(=O)C2CC2)cc1,test_scaffolds
CC(NC(=O)CCc1ccsc1)c1nc(-c2ccncc2)cs1,test_scaffolds
Cc1ccc(C(=O)NC2C(=O)Nc3c2ccc(Cl)c3Cl)cn1,test_scaffolds
CCc1c(C(=O)Nc2cc(C)[nH]c2C(=O)OC)[nH]c(C)c1C(C)=O,test_scaffolds
CC(C)(NC(=O)c1cc(C(N)=O)n(-c2ccccc2)n1)c1ccccc1,test_scaffolds
CCNS(=O)(=O)c1ccc(NCC(C)(C)N2CCOCC2)nc1,test_scaffolds
CC(C)Cc1nnc(C(C)N2CCOC(C)C2)o1,test_scaffolds
NC(=O)c1cc(C(=O)NC2CCc3ccccc32)nn1-c1ccccc1,test_scaffolds
CC(C)OCCC1CCCCN1C(=O)c1ccc(=O)n(C)n1,test_scaffolds
COCc1cc(C(=O)N2CCCCC2c2nc(C)cs2)c(C)o1,test_scaffolds
O=S(=O)(Nc1ccc(N2CCCC2)nc1)c1ccc2c(c1)COC2,test_scaffolds
CN(C)C(CNc1cc(N2CCCC2CO)ncn1)c1cccs1,test_scaffolds
OCC1CCCN1c1cc(NCCc2cccs2)ncn1,test_scaffolds
CN(CC(=O)N1CCCC1)c1cc(N2CCCC2CO)ncn1,test_scaffolds
O=C(CNc1cc(N2CCCC2CO)ncn1)N1CCCC1,test_scaffolds
O=C(NCCNc1cc(N2CCCC2CO)ncn1)c1cccs1,test_scaffolds
CN(Cc1cscn1)c1cc(N2CCCC2CO)ncn1,test_scaffolds
Cc1nc(CN(C)c2cc(N3CCCC3CO)ncn2)cs1,test_scaffolds
O=C(NC1CC1)C1CCCN(c2cc(N3CCCC3CO)ncn2)C1,test_scaffolds
CC(C)c1nc(CCNc2cc(N3CCCC3CO)ncn2)cs1,test_scaffolds
CCc1nc(CCNc2cc(N3CCCC3CO)ncn2)cs1,test_scaffolds
Cn1cc(CCCNc2cc(N3CCCC3CO)ncn2)cn1,test_scaffolds
CN(CC(c1cccs1)N1CCOCC1)c1ccc2nnnn2n1,test_scaffolds
Cc1ccc(C(CNc2ccc3nnnn3n2)N2CCOCC2)s1,test_scaffolds
CC1CN(C(CNc2ccc3nnnn3n2)c2cccs2)CCO1,test_scaffolds
Cc1cn2nc(N3CCn4c(nnc4C(C)C)C3)sc2n1,test_scaffolds
CCCc1cc(N2CCn3c(nnc3C(C)C)C2)n2ncnc2n1,test_scaffolds
Cc1nc(C)n(CC2CCCN(c3nnc(C)c(C)c3C#N)C2)n1,test_scaffolds
Cc1cnn(CC2CCCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)c1,test_scaffolds
Cc1cnn(CC2CCCCN2c2nccc(C(F)(F)F)n2)c1,test_scaffolds
Cc1nc(C)n(CC2CN(c3ncccc3C#N)CCO2)n1,test_scaffolds
Cc1nc(C)n(CC2CN(c3ccc(C#N)cn3)CCO2)n1,test_scaffolds
Cc1nnc(N2CCCC2c2c(C)nn(C)c2C)c(C#N)c1C,test_scaffolds
Cc1cnc(CN2CCc3cnc(C)nc3C2)cn1,test_scaffolds
Cc1c(CNCC(c2cccs2)N2CCOCC2)cc(C#N)n1C,test_scaffolds
CCc1nnsc1C(=O)Nc1ccc(OCC#N)cc1,test_scaffolds
C#CCOC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CCC,test_scaffolds
Cc1cccc(C(=O)Nc2ccc(OCc3nnc(C)o3)cc2)c1,test_scaffolds
Cc1n[nH]cc1NC(=O)Cc1coc(-c2ccccc2)n1,test_scaffolds
COCCCCNC(=O)c1ccc2ncccc2c1,test_scaffolds
CC(=O)N1CCCC1C(=O)NCc1c(C)cc(C)[nH]c1=O,test_scaffolds
Cc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)[nH]1,test_scaffolds
COc1ccc(C2(C(=O)Nc3cc(C)nn3C)CCCC2)cc1,test_scaffolds
O=C(c1ccccc1OC1CCCC1)N1CCCC(n2cncn2)C1,test_scaffolds
O=C(NCCC(=O)N1CCCCC1CN1CCOCC1)c1ccco1,test_scaffolds
CCSc1ccc(C(=O)Nc2ccc(-c3nc[nH]n3)cc2)cn1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)Nc1ccc(-c2nc[nH]n2)cc1,test_scaffolds
Cn1c(=O)oc2cc(S(=O)(=O)N3CCN4CCCC4C3)ccc21,test_scaffolds
CC(NC(=O)Nc1ccccc1)C(O)c1ccc(F)cc1,test_scaffolds
Cn1nccc1CNC(=O)NCCCC(=O)N1Cc2ccccc2C1,test_scaffolds
Cn1nccc1CNC(=O)NCCCC(=O)N1CCc2ccccc21,test_scaffolds
CCOc1ccccc1CNC(=O)N1CCCC(N2CCCC2=O)C1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)N(C)CCn2cccn2)c1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2ccn(-c3ccccc3F)n2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2ccn(-c3ccc(F)cc3)n2)c(=O)[nH]1,test_scaffolds
CC(C)Oc1ccc(NC(=O)Nc2cn[nH]c2)c(F)c1,test_scaffolds
CC(C)Oc1ccc(NC(=O)Nc2cnn(C)c2)c(F)c1,test_scaffolds
O=C(Nc1cccc2ncccc12)c1ccc2ncccc2c1,test_scaffolds
Cc1cc(C(=O)N2CCC(C(=O)NC(C)C)CC2)[nH]n1,test_scaffolds
COc1cc(Br)cc(C)c1NC(=O)Nc1cn[nH]c1,test_scaffolds
Cc1cc(NCCNC(=O)c2ccc3ccccc3n2)n2ncnc2n1,test_scaffolds
Cc1nc(C2CCCN(c3ncnc4ccsc34)C2)no1,test_scaffolds
CCc1nc(C2CCCN(c3ncnc4ccsc34)C2)no1,test_scaffolds
Cc1nc(N2CCCC2c2noc(C)n2)c2cnn(C)c2n1,test_scaffolds
CCc1nc(C2CCCN2c2nc(C)nc3c2cnn3C)no1,test_scaffolds
CCc1nc(C2CCCN2Cc2nc(C3CC3)no2)no1,test_scaffolds
CCCn1nnnc1CN1CCCC1c1noc(CC)n1,test_scaffolds
CCCCn1nnnc1CN1CCCC1c1noc(CC)n1,test_scaffolds
CN(CC1CCCN1c1cccnn1)C(C(N)=O)c1ccccc1,test_scaffolds
Nc1cc2c(nn1)CCN(C(=O)Cc1ccc(-n3cccn3)cc1)C2,test_scaffolds
COc1cccc2c1OCC(C(=O)N1CCc3nnc(N)cc3C1)C2,test_scaffolds
Nc1cc2c(nn1)CCN(C(=O)CC1OCCc3sccc31)C2,test_scaffolds
CNc1cc2c(nn1)CCN(C(=O)C1Cc3ccccc3O1)C2,test_scaffolds
CC(C(=O)N1CCCN(Cc2nccn2C)CC1)n1cccn1,test_scaffolds
CC(O)CN1CCN(Cc2nnc(-c3ccc(F)cc3)o2)CC1C,test_scaffolds
CCC1CN(C2CCOC2=O)CCN1CC(C)O,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)CC1OC(=O)c3ccccc31)C2,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)c1cccc(-n3cnnn3)c1)C2,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)Cn1nnc3ccccc31)C2,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)CCNc1ncccn1)C2,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)COCC1CC1)C2,test_scaffolds
Cc1cc(C)n(CC2CCCCN2C(=O)Cn2ccc(=O)[nH]c2=O)n1,test_scaffolds
CC(NC(=O)C1CCCCC1)c1nnc2n1CCC2,test_scaffolds
O=C(NCc1nc(-c2ccccc2)n[nH]1)C1CCCC1,test_scaffolds
COc1cccc(CNC(=O)CCN2CCOCC2)c1,test_scaffolds
O=C(NCCc1nnc2ccccn12)Nc1nncs1,test_scaffolds
COc1cccc(CN(C)C(=O)CCN2CCOCC2)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)Cn2cnc3c(N)ncnc32)c1,test_scaffolds
Nc1ncnc2c1ncn2CC(=O)Nc1ccc(Br)cc1,test_scaffolds
COC(=O)c1sc(NC(=O)CCc2c(C)noc2C)cc1C,test_scaffolds
O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)N(CCO)C1CC1,test_scaffolds
COc1c(F)cc(NC(=O)NCCn2cnc3ccccc32)cc1F,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)NCCn3cnc4ccccc43)cc12,test_scaffolds
CCn1c(Cn2cnc(C(=O)OC)n2)nc2c(F)cccc21,test_scaffolds
COC(=O)c1ncn(CCS(=O)c2ccccc2)n1,test_scaffolds
COC(=O)c1ncn(Cc2nc(-c3ccsc3)no2)n1,test_scaffolds
COC(=O)c1ncn(CCS(=O)c2cc(Cl)ccc2Cl)n1,test_scaffolds
CC(Oc1ccccc1Br)C(=O)N1CCCC(O)C1,test_scaffolds
CCc1cc(CNC(=O)c2cccc(S(C)(=O)=O)c2)[nH]n1,test_scaffolds
CCc1cc(CNC(=O)c2ccc(NC(=O)C3CC3)cc2)[nH]n1,test_scaffolds
CCS(=O)(=O)NCCNc1c(C#N)cnc2c(F)cc(F)cc12,test_scaffolds
CC(CNC(=O)NCCc1ccccc1)N1CCOCC1C,test_scaffolds
CC(C)(CNC(=O)NCCc1cccc(F)c1F)N1CCOCC1,test_scaffolds
COc1ccc(Cl)cc1CCNC(=O)NCc1ccnc(C)n1,test_scaffolds
Cc1csc(CCCNC(=O)NCC(O)c2ccccc2C)n1,test_scaffolds
Cc1ccccc1C(O)CNC(=O)c1ccc(-c2cnco2)cc1,test_scaffolds
Cc1cc(C)c(CNC(=O)CCNc2ncccn2)c(=O)[nH]1,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1cc(F)cc(N2CCCC2)c1,test_scaffolds
Cc1c(NC(=O)NC(C)Cn2cncn2)cccc1OC(F)F,test_scaffolds
COC(C)c1cccc(NC(=O)NC(C)Cn2cncn2)c1,test_scaffolds
CCOc1cc(NC(=O)NC(C)Cn2cncn2)ccc1C,test_scaffolds
C#CCOc1ccc(NC(=O)NC(C)Cn2cncn2)cc1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)NC(C)Cn3cncn3)c2)o1,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1cccc(N(C)C(C)C)c1,test_scaffolds
COc1ccc(NC(=O)NC2CCC(O)CC2)cc1Br,test_scaffolds
O=C(Cn1cnnn1)Nc1nc(-c2ccc(F)cc2)ns1,test_scaffolds
O=C(CNC(=O)NCC=Cc1ccccc1)NCc1ccco1,test_scaffolds
CC=Cc1ccc(OCc2nccn2C(F)F)c(OC)c1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2ccc3[nH]ccc3c2)s1,test_scaffolds
O=C1COc2cc(NC(=O)c3sccc3C3CC3)c(Cl)cc2N1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)C1CC1c1ccc(F)cc1F,test_scaffolds
CC(C)(C)C(=O)Nc1ccccc1C(=O)NCc1cscn1,test_scaffolds
O=C(C1CC1c1ccc(F)cc1F)N1CCCC(c2nccs2)C1,test_scaffolds
Cc1nnc(CNC(=O)c2cc3c(F)cccc3[nH]2)n1C,test_scaffolds
N#Cc1ccc(CNC(=O)C2COc3ccccc32)c(F)c1,test_scaffolds
Cc1ccc(N(C(=O)COCC2CCCO2)C2CCCCC2)nc1,test_scaffolds
O=C(CCNC(=O)c1sccc1OC(F)F)Nc1ccccc1,test_scaffolds
C#CCN1CCC(C(=O)Nc2ccc(Oc3ccc(C)cn3)cc2)CC1,test_scaffolds
CNS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc23)cc1,test_scaffolds
CCc1ccc(NC(=O)c2coc3ccccc23)cc1S(N)(=O)=O,test_scaffolds
O=C(COCC1CCCO1)N1CCCC(c2nccs2)C1,test_scaffolds
Cc1nc(C(=O)Nc2ccc(C(N)=O)c(N3CCCCC3)c2)cs1,test_scaffolds
CCc1csc(C2CCCN(C(=O)COCC3CCCO3)C2)n1,test_scaffolds
CCc1csc(C2CCCN(C(=O)c3cccnc3OC)C2)n1,test_scaffolds
CCc1csc(C2CCCN(C(=O)Cn3ccc(=O)[nH]c3=O)C2)n1,test_scaffolds
CCc1csc(C2CCCN(C(=O)COC3CCCC3)C2)n1,test_scaffolds
CCc1csc(C2CCCN(C(=O)CN3CCCC3=O)C2)n1,test_scaffolds
CCc1csc(C2CCCN(C(=O)C3CCOC3)C2)n1,test_scaffolds
CCc1csc(C2CCCN(C(=O)c3ccc(OC)nc3)C2)n1,test_scaffolds
CCc1csc(C2CCCN(C(=O)CN3CCCCCC3=O)C2)n1,test_scaffolds
C#CCN(Cc1ccc(F)cc1)C(=O)NCC1CC2CCC1O2,test_scaffolds
Cc1nc2cc(NC(=O)Nc3cccnc3-n3cncn3)ccc2o1,test_scaffolds
CC(C)n1ncc2cc(C(=O)N3CCCC(c4ccn[nH]4)C3)cnc21,test_scaffolds
CCn1c(C)cc(C(=O)N2CCCC(c3ccn[nH]3)C2)c1C,test_scaffolds
Cn1c(=O)ccn(CC(=O)N2CCCC(c3ccn[nH]3)C2)c1=O,test_scaffolds
Cc1cc(C(=O)N2CCCC(c3ccn[nH]3)C2)c(C)n1C(C)C,test_scaffolds
O=C(Cn1nc2n(c1=O)CCCCC2)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
CC(COCc1ccccc1)C(=O)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
O=C(CCCOCc1ccccc1)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
O=C(C1CSc2ccccc2O1)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
O=C(COCCc1ccccc1)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
Cc1cc(C)n2nc(CC(=O)N3CCCC(c4ccn[nH]4)C3)nc2n1,test_scaffolds
O=C(c1ccc(OC2CCCC2)cc1)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
CCCc1noc(CCC(=O)N2CCCC(c3ccn[nH]3)C2)n1,test_scaffolds
Cc1nn(C)cc1C(=O)Oc1ccccc1C(=O)Nc1ccccc1,test_scaffolds
COc1ccc(-c2nc(NC(=O)c3ccoc3C)n[nH]2)cc1OC,test_scaffolds
O=c1c2ccc(Br)cc2ncn1CCn1cccn1,test_scaffolds
C#CCN1CCCC1C(=O)NCc1nc(-c2cccnc2)n[nH]1,test_scaffolds
Cc1nc2ccc(NC(=O)Nc3ccc4c(c3)CC(=O)N4)cc2s1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccccc1SC(F)F,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
CCOc1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1C,test_scaffolds
Cn1ccc(C(=O)Nc2ccnc(Oc3ccccc3)c2)cc1=O,test_scaffolds
Cc1ncsc1C(=O)Nc1ccccc1-n1ccc(C(N)=O)n1,test_scaffolds
O=C(CCNC(=O)NC12CC3CC(CC(C3)C1)C2)NCc1ncc[nH]1,test_scaffolds
O=C(CCc1ccc2ccccc2c1)NCc1ncc[nH]1,test_scaffolds
O=C(CCc1cccs1)NCCc1nc2ccccc2n1C(F)F,test_scaffolds
Cc1noc(C(C)C)c1C(=O)N(C)Cc1nc(-c2cccnc2)no1,test_scaffolds
Cc1nnc(COc2ccc(NC(=O)c3cccc(C)c3C)cc2)o1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(OCc3nnc(C)o3)cc2)no1,test_scaffolds
CNC(=O)c1cc(N(C)C(=O)Cc2csc(C(C)(C)C)n2)ccn1,test_scaffolds
COCc1ccc(C(=O)NC(C)CCN2CCOCC2)cc1,test_scaffolds
COc1ccc(Cl)cc1C(=O)NC(C)CCN1CCOCC1,test_scaffolds
O=C(Cc1csc(-c2cccnc2)n1)NCC1(O)CCCC1,test_scaffolds
NC(=O)c1ccn(-c2ccccc2NC(=O)c2ccncc2)n1,test_scaffolds
Cc1nc2cc(=O)[nH]n2c(C)c1CNC(=O)C1Cc2ccccc2O1,test_scaffolds
C=CCNS(=O)(=O)c1ccc(C(=O)N2CC(n3ccnc3)C2)cc1,test_scaffolds
Cc1ccc(N2CCCC2=O)c(C(=O)Nc2cc(F)ccc2C)c1,test_scaffolds
Cc1cccnc1-c1nc(-c2ccncc2)cs1,test_scaffolds
COC(=O)c1ccc(Cl)c(NC(=O)c2ncoc2-c2ccco2)c1,test_scaffolds
COc1cc(Cl)c(NC(=O)c2ncoc2-c2ccco2)cc1OC,test_scaffolds
COC(=O)c1cc(F)c(C)c(NC(=O)c2ncoc2-c2ccco2)c1,test_scaffolds
Cc1noc(COCC(=O)N2CCCC(c3noc(C(C)C)n3)C2)n1,test_scaffolds
Cc1csc(C2CCCCN2C(=O)COCc2nc(C)no2)n1,test_scaffolds
Cc1cc(S(C)(=O)=O)ccc1NC(=O)CCCc1ccccc1,test_scaffolds
CCOCCC(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
CCOCCCC(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
Cc1cccc(C2(C(=O)N(C)Cc3nc(-c4cccnc4)no3)CC2)c1,test_scaffolds
Cc1nnc(COc2ccc(NC(=O)c3cc(F)ccc3C)cc2)o1,test_scaffolds
CC(C)(C)n1cc(C(=O)Nc2cccc(-c3nc[nH]n3)c2)cn1,test_scaffolds
COc1ccc(OCC(=O)Nc2n[nH]c3c2c(C)nn3C)cc1,test_scaffolds
Cc1cccc(OCC(=O)Nc2n[nH]c3c2c(C)nn3C)c1,test_scaffolds
NC(=O)C1(CNc2ccnc(-c3ccccc3)n2)CCOCC1,test_scaffolds
CC(O)(CNC(=O)NCCc1ccc2c(c1)CCO2)c1ccccc1,test_scaffolds
CC(C)c1cc(CNC(=O)Nc2ccc3c(c2)CCCC(=O)N3)on1,test_scaffolds
CCOCCCCNC(=O)Nc1cccc2ccc(C)nc12,test_scaffolds
Cc1ccc2cccc(NC(=O)NCc3c(C)noc3C)c2n1,test_scaffolds
Cc1ccc2oc(N3CCCC(c4noc(C)n4)C3)nc2c1,test_scaffolds
CCc1nc(C2CCCN(c3nc4cc(C)ccc4o3)C2)no1,test_scaffolds
O=c1cc(CN2CCOC3CCCC32)[nH]c2ccnn12,test_scaffolds
C#CCOc1ccccc1CNC(=O)NCc1nc(C)c(C)o1,test_scaffolds
COc1cccc(C2CCCN2C(=O)Nc2ccc3[nH]ncc3c2)c1,test_scaffolds
COc1ccc(CNC(=O)Nc2ccc3[nH]ncc3c2)cn1,test_scaffolds
Cc1nc2c(c(C)c1CNC(=O)COC1CCCCC1)c(=O)[nH]n2C,test_scaffolds
Cc1nc2c(c(C)c1CNC(=O)C(C)OCCC(C)C)c(=O)[nH]n2C,test_scaffolds
C=CCC(NC(=O)c1nn(-c2ccccc2)cc1OC)c1ccncc1,test_scaffolds
O=C(NCCCCn1ccccc1=O)Nc1ccc2[nH]ncc2c1,test_scaffolds
COCc1cccc(CNC(=O)c2ccc(N3CCCC3)c(C#N)c2)c1,test_scaffolds
Cc1cc(C(N)=O)c(NC(=O)c2ccn(-c3ccc(F)cc3)n2)s1,test_scaffolds
CC(C)c1nc(CC(=O)N(Cc2cccc(O)c2)CC2CC2)cs1,test_scaffolds
O=C(NCc1ccco1)C1CCCN1C(=O)NC1CC1,test_scaffolds
CC(C)C(NC(=O)Nc1ccccc1F)C(=O)N1CCCC1,test_scaffolds
CCCCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)c(OC)c1,test_scaffolds
Cc1ccc(NC(=O)c2cccc(-n3cncn3)c2)c2cccnc12,test_scaffolds
O=C(Nc1nnc(-c2ccccn2)s1)c1cccc(-n2cncn2)c1,test_scaffolds
CSc1sc(NC(=O)c2cccc(-n3cncn3)c2)nc1C,test_scaffolds
O=C(C1CCOc2ccccc21)N1CCCCC1c1nccs1,test_scaffolds
O=C(CCc1ccccn1)N1CCCCC1c1nccs1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCCCC2c2nccs2)nn1,test_scaffolds
CC(Cc1ccccc1)C(=O)N1CCCCC1c1nccs1,test_scaffolds
COCCn1cc(C(=O)N2CCCCC2c2nccs2)ccc1=O,test_scaffolds
COCc1cc(C(=O)N2CCCCC2c2nccs2)c(C)o1,test_scaffolds
Cc1noc(COCC(=O)N2CCCCC2c2nccs2)n1,test_scaffolds
O=C(CC1CCCO1)N1CCCCC1c1nccs1,test_scaffolds
Cc1nc(NC(=O)c2cccc(COc3ccc(C#N)cc3)c2)n[nH]1,test_scaffolds
O=C(NCc1cccc(-c2nc[nH]n2)c1)c1cncn1-c1ccccc1,test_scaffolds
O=C(NCc1cccc(-c2nc[nH]n2)c1)C1COc2ccccc2C1,test_scaffolds
N#CC1(NC(=O)c2cc3c(F)cccc3[nH]2)CCOCC1,test_scaffolds
CC1CC1C(=O)NC1CCC(CN(C)C(=O)C2CC2C)CC1,test_scaffolds
NC(=O)C1(CNC(=O)c2cc(-c3ccccc3Cl)on2)CCCC1,test_scaffolds
CCc1nn(C)c2[nH]nc(NC(=O)Cn3c(=O)[nH]c4ccccc43)c12,test_scaffolds
CCc1nn(C)c2[nH]nc(NC(=O)c3cc4c(C)nn(C)c4s3)c12,test_scaffolds
CCc1nn(C)c2[nH]nc(NC(=O)COc3ccc(Cl)cc3)c12,test_scaffolds
CCc1nn(C)c2[nH]nc(NC(=O)CCCc3cccs3)c12,test_scaffolds
CC(NC(=O)c1n[nH]c2ccccc12)c1nnnn1-c1ccccc1,test_scaffolds
NC(=O)c1ccc(OC2CCCN(c3ccccc3)C2=O)cc1,test_scaffolds
CN(C(=O)Nc1ccncc1)C1CCCN(c2ccccc2)C1=O,test_scaffolds
O=C(CCNC(=O)C1CC1c1c(F)cccc1F)Nc1ccncc1,test_scaffolds
Cc1ccc(C2CCCN2S(=O)(=O)c2ccc3c(c2)COC3)o1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCCc2ccc(C)cc2)c(F)cc1F,test_scaffolds
O=C1CCCc2cc(NC(=O)N3CCc4ccccc4CC3)ccc2N1,test_scaffolds
CCC(=O)NC1CCCN(C(=O)c2cc(C)ccc2N2CCCC2)C1,test_scaffolds
COC(=O)c1[nH]c(C)cc1NC(=O)C1(C)CC1(Cl)Cl,test_scaffolds
COC(=O)c1[nH]c(C)cc1NC(=O)c1ncoc1C(C)C,test_scaffolds
Cc1cc(F)cc2[nH]c(C(=O)N3CCC(OC4CCCC4)CC3)cc12,test_scaffolds
NC(=O)C(Sc1cccs1)c1ccc(Br)cc1,test_scaffolds
NC(=O)c1ccc(=O)n(CCC=Cc2ccc(Br)cc2)n1,test_scaffolds
CC(C)Oc1ccc(OC(=O)C2(C#N)CCCC2)cc1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NCC3)s1,test_scaffolds
O=C(CNC(=O)c1ccccc1)Nc1cccc(-c2nccs2)c1,test_scaffolds
Cc1noc2ncc(NC(=O)CNC(=O)c3ccccc3)cc12,test_scaffolds
COc1cccc(N2CCCC(NC(=O)NCc3ccco3)C2)c1,test_scaffolds
O=C(Nc1ccnc2ccnn12)c1ccc(NC2CC2)nc1,test_scaffolds
CCOc1cc(C(=O)Nc2ccc(-n3ccnc3)nc2)ccn1,test_scaffolds
CCN(C(=O)c1ccn(-c2cccc(Cl)c2)n1)c1ccncc1,test_scaffolds
Cn1cc(N2CCC(NC(=O)c3cc4ccccc4s3)C2=O)cn1,test_scaffolds
CC(Oc1cccnc1)C(=O)N1CCn2cccc2C1C,test_scaffolds
CS(=O)(=O)NCc1ccc(NC(=O)C2CCCCC2)cc1,test_scaffolds
Cn1c(NCCc2n[nH]c(-c3ccco3)n2)c(C#N)c(=O)n(C)c1=O,test_scaffolds
FC(F)(F)c1ccnc(NCCc2nc(-c3ccco3)n[nH]2)n1,test_scaffolds
Cn1cc(N2CCC(NC(=O)NCC#Cc3ccccc3)C2=O)cn1,test_scaffolds
CN(Cc1cnccn1)C(=O)Nc1ccc(-c2csnn2)cc1,test_scaffolds
Cc1csc(-c2cccc(NC(=O)N(C)Cc3cnccn3)c2)n1,test_scaffolds
COC(C)c1cccc(NC(=O)NC(CO)Cc2ccccc2)c1,test_scaffolds
COCC(O)CNC(=O)Nc1cccc(-c2sccc2C)c1,test_scaffolds
CS(=O)c1cccc(NC(=O)NC2CCN(c3ccccc3)C2)c1,test_scaffolds
Cc1csc(=O)n1CCC(=O)Nc1ccn(CCCC#N)n1,test_scaffolds
CC(=O)NCCN(Cc1ccccc1)C(=O)c1nccc2ccccc12,test_scaffolds
CC(=O)NCCN(Cc1ccccc1)C(=O)Cc1c[nH]c2ccccc12,test_scaffolds
COCC(NC(=O)c1ccc[nH]1)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(NCCOC1CCCCCC1)c1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CC(=O)Nc1cccc(C(C)NC(=O)N(C)Cc2nc(C)cs2)c1,test_scaffolds
Cc1csc(CN(C)C(=O)NCc2ccc(-c3ccn[nH]3)cc2)n1,test_scaffolds
CC(C)(C)C1OCCCC1CNC(=O)NCc1ccncc1,test_scaffolds
O=C(NCCCc1ccc(O)cc1)c1ccc(F)cc1F,test_scaffolds
O=C(Nc1ccc(SC2CCCC2)cc1)N1CCCC1CO,test_scaffolds
N#Cc1cc(NC(=O)NCCc2cccc(O)c2)ccc1F,test_scaffolds
Cc1noc(C)c1CNC(=O)Nc1ccccc1C(=O)NC(C)(C)C,test_scaffolds
CCOCCCC(=O)N1CCC(=O)Nc2ccccc21,test_scaffolds
CCc1cccc(C(=O)OC)c1NC(=O)c1c(CC)noc1C,test_scaffolds
Cc1ncc(C(=O)Nc2ccc3nn(C(C)C)cc3c2)s1,test_scaffolds
COC(=O)CN(C(=O)Cc1csc(C)n1)c1cccc(C)n1,test_scaffolds
O=C(Cc1noc2ccccc12)Nc1ccsc1,test_scaffolds
O=C(NC1CS(=O)(=O)c2ccccc21)c1cc2ccccc2s1,test_scaffolds
Cc1cc(C(=O)Nc2sccc2S(C)(=O)=O)c(C)s1,test_scaffolds
O=C(Nc1cccc(OCC(=O)N2CCc3cnccc32)c1)C1CC1,test_scaffolds
Cc1ccc(C2CC2C(=O)N2CCN(c3ncc(C)s3)CC2)s1,test_scaffolds
COc1ccc(CCC(=O)N2CCN(c3ncc(C)s3)CC2)cc1,test_scaffolds
Cc1cccc(-c2c[nH]c(C3CCCN3C(=O)C3CCOCC3)n2)c1,test_scaffolds
Cc1cccc(-c2c[nH]c(C3CCCN3C(=O)Cn3cc(C)cn3)n2)c1,test_scaffolds
CSc1ccc(Cl)c(C(=O)NCc2ccc(=O)[nH]c2)c1,test_scaffolds
Cc1cnn(CCC(=O)NCCNc2ccccc2)c1,test_scaffolds
CC(C)n1c(CNC(=O)Cc2c[nH]c3ccccc23)nc2ccccc21,test_scaffolds
Cc1ccc2c(CC(=O)NC(C)c3nc4ccccc4n3C)c[nH]c2c1,test_scaffolds
Cc1cccc2[nH]cc(CC(=O)NC(C)c3nc4ccccc4n3C)c12,test_scaffolds
Cc1csc(C2(NC(=O)Nc3cn[nH]c3)CCCC2)n1,test_scaffolds
O=C(Nc1cccc(Cl)c1)N(CCCO)C1CC1,test_scaffolds
O=C(Nc1cccc(F)c1)N(CCCO)C1CC1,test_scaffolds
COc1ccccc1NC(=O)N(CCCO)C1CC1,test_scaffolds
Cc1ccc2c(c1)nc(CCNC(=O)Nc1cccnc1)n2C,test_scaffolds
Cc1ccc(NC(=O)N(CC(O)c2ccccc2)C2CC2)cc1,test_scaffolds
CCC(CO)NC(=O)Cc1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
COc1ccc(NC(=O)NC(C)c2nc3c(s2)CCCC3)cn1,test_scaffolds
Cc1cc(NCCNc2ncnc3cc(F)ccc23)n2ncnc2n1,test_scaffolds
Cn1cc(CNC(=O)CNc2cccc(F)c2)cn1,test_scaffolds
COc1ccc(NC(=O)NCCSc2nccn2C)c(Cl)c1,test_scaffolds
CC(C)N(C)c1cccc(NC(=O)NCCSc2nccn2C)c1,test_scaffolds
Cc1oc(NC(=O)C(C)N2CCN(C(C)(C)CO)CC2)c(C#N)c1C,test_scaffolds
Cn1cc(CNC(=O)C(C)(O)c2cccc(F)c2)cn1,test_scaffolds
Cc1cc(NC(=O)C(O)C2CCOCC2)ccc1Oc1cccnc1,test_scaffolds
Cc1cc(NC(=O)c2ncccn2)ccc1Oc1cccnc1,test_scaffolds
COCCn1nc(C)c(CNC(=O)C(C)(O)c2cccc(F)c2)c1C,test_scaffolds
NC(=O)c1cnn(CCOC(=O)C2CC2c2ccccc2F)c1N,test_scaffolds
c1cn2cnnc2c(N2CCc3sccc3C2)n1,test_scaffolds
CCN(Cc1ccc2c(c1)OCO2)c1nccn2cnnc12,test_scaffolds
CCNS(=O)(=O)c1ccc(N(C)Cc2ccncc2)nc1,test_scaffolds
Cn1ccnc1C(O)(CCNc1nccn2cnnc12)C(F)(F)F,test_scaffolds
O=C(CC1CCN(c2nccn3cnnc23)CC1)N1CCCC1,test_scaffolds
OC(CNc1nccn2cnnc12)COc1ccc(F)cc1,test_scaffolds
CN(Cc1ccsc1)C(=O)COc1ccccc1-n1ccnc1,test_scaffolds
O=C(COc1ccccc1-n1ccnc1)NCc1ccc(F)cc1,test_scaffolds
COc1ccccc1CNC(=O)COc1ccccc1-n1ccnc1,test_scaffolds
O=C(COc1ccccc1-n1ccnc1)NCc1ccccc1,test_scaffolds
O=C(Cc1ccccc1O)Nc1ccc(-c2nnco2)cc1,test_scaffolds
Cn1ccc2ccc(NC(=O)Cn3ncc(=O)c4ccccc43)cc21,test_scaffolds
CCOc1ccc(CC(=O)NC(C)c2nc3ccccc3n2C)cc1,test_scaffolds
NC(=O)COC(=O)c1cc(NCc2ccccc2)nc2ccccc12,test_scaffolds
CNC(=O)COC(=O)c1cc(NCc2ccccc2)nc2ccccc12,test_scaffolds
CC(C(=O)OCc1cc(=O)n(C)c(=O)n1C)N(C)Cc1ccccc1,test_scaffolds
CNc1scnc1C(=O)OCc1nc2ccccc2nc1C,test_scaffolds
CC(=O)NC1CCCN(C(=O)COc2cccc(Cl)c2C)C1,test_scaffolds
COC(=O)C(c1ccccc1)N(C)C(=O)Cc1cccc(OC)c1,test_scaffolds
CC(C)n1cnnc1CNC(=O)c1csc(Nc2ccccn2)n1,test_scaffolds
Cc1ccc(=O)n(CC(=O)Nc2cc(C3CCCCCC3)[nH]n2)n1,test_scaffolds
O=C(Cn1cncn1)N1CCC(C(O)c2ccc(Cl)cc2)CC1,test_scaffolds
COCCNC(=O)CNc1cc(C#N)c2cc(Cl)ccc2n1,test_scaffolds
N#Cc1cc(NCC(O)c2ccco2)nc2ccc(Cl)cc12,test_scaffolds
CC(=O)Nc1cccc(CNc2cc(C#N)c3ccccc3n2)c1,test_scaffolds
CC(C)CNC(=O)CNc1cc(C#N)c2ccccc2n1,test_scaffolds
CCS(=O)(=O)NCCCNc1cc(C#N)c2ccccc2n1,test_scaffolds
CC(C)NC(=O)C1CCN(c2cc(C#N)c3ccccc3n2)CC1,test_scaffolds
COc1ccc(CNc2cc(C#N)c3ccccc3n2)cc1NC(C)=O,test_scaffolds
CCS(=O)(=O)NCCNc1cc(C#N)c2ccccc2n1,test_scaffolds
N#Cc1cc(N2CCCC(CCC(N)=O)C2)nc2ccc(Cl)cc12,test_scaffolds
Cc1cc(NC(=O)NC2C3CCC(C3)C2CO)no1,test_scaffolds
COCc1cccc(S(=O)(=O)Nc2ccc3ccn(C)c3c2)c1,test_scaffolds
CN(Cc1nc[nH]n1)C(=O)CCSc1ccccc1Cl,test_scaffolds
O=C(Nc1cccc(Cl)c1SCC(F)F)C1COCCO1,test_scaffolds
O=C1CC(C(=O)N2CCCCCC2c2ccco2)c2ccccc2N1,test_scaffolds
Cc1cccc(NC(=O)CCc2ccncc2)c1C(N)=O,test_scaffolds
O=C(CCn1cncn1)Nc1cccc(Cl)c1SCC(F)F,test_scaffolds
O=C(c1ccc[nH]c1=O)N1CCCCCC1c1ccco1,test_scaffolds
N#Cc1c(F)cccc1NC1CCN(C(=O)c2cnccn2)CC1,test_scaffolds
COc1ccc(OCc2nccn2CC(F)(F)F)cc1F,test_scaffolds
CCOC(C)c1nc(CN2CCCC(c3ccn[nH]3)C2)cs1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)Nc2nnc(C3CC3)s2)sc1C,test_scaffolds
O=C(OCc1nccn1C(F)F)c1cccc(-n2cccn2)n1,test_scaffolds
CN(C)C(=O)Cn1cc(NC(=O)Nc2ccc(Cl)cc2F)cn1,test_scaffolds
CN(C)C(=O)Cn1cc(NC(=O)Nc2ccccc2C(C)(C)C)cn1,test_scaffolds
CN(C)C(=O)Cn1cc(NC(=O)Nc2cccc(F)c2F)cn1,test_scaffolds
Cc1nc(C(C)NC(=O)Nc2cc(-c3nnco3)ccc2C)cs1,test_scaffolds
Cc1nc2cc(NC(=O)Nc3cc(-c4nnco4)ccc3C)ccc2o1,test_scaffolds
Brc1cnn(Cc2csc(-c3ccoc3)n2)c1,test_scaffolds
FC(F)(F)c1ccnc(Nc2cnn(-c3ncccn3)c2)n1,test_scaffolds
Brc1cnc(Nc2cnn(-c3ncccn3)c2)nc1,test_scaffolds
Oc1ccc(CNc2nccc(C(F)(F)F)n2)cc1F,test_scaffolds
Cc1nc(C2CCCN(C(=O)C(C)c3cccs3)C2)no1,test_scaffolds
Cc1nc(C2CCCN(C(=O)C(C)c3ccsc3)C2)no1,test_scaffolds
CC(C)c1nc(C2CCCN(C(=O)C(C)c3ccsc3)C2)no1,test_scaffolds
COc1ccc(C(=O)N2CCCCC2c2nc(C)cs2)nn1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cc(F)ccc1SCC(F)F,test_scaffolds
NC(=O)CCN(C(=O)c1cc2ccccc2s1)c1ccc(F)cc1,test_scaffolds
COC(=O)c1cccc(C(=O)NC2CCC(=O)N(C)C2)n1,test_scaffolds
COC(=O)c1cccc(C(=O)NC2CCN(C)C2=O)n1,test_scaffolds
Cc1ccc(C2CCCCCN2C(=O)C(C)n2cccn2)o1,test_scaffolds
C#Cc1cccc(N(Cc2ccco2)S(=O)(=O)CCOC)c1,test_scaffolds
O=C(NCc1cccc(Cl)c1)c1cc(N2CCNC2=O)ccc1F,test_scaffolds
CC(NC(=O)c1cc(N2CCNC2=O)ccc1F)c1ccc(F)cc1,test_scaffolds
COc1ccc(C(=O)N2CCCCC2c2nccs2)nn1,test_scaffolds
CC(Cc1ccccc1F)C(=O)N1CCCCC1c1nccs1,test_scaffolds
CC(NC(=O)NC(C)(C)C)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
Cc1cc(C(=O)N2CCCC(C(=O)c3ccc(F)cc3)C2)[nH]n1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)NCC(C)CN1CCOCC1,test_scaffolds
CC(CNC(=O)c1cccc(NC(=O)C2CC2)c1)CN1CCOCC1,test_scaffolds
Cc1ccc(C2CCCCCN2C(=O)c2cn3cccnc3n2)o1,test_scaffolds
CN(C)c1nc(N)nc(COc2ccc(-n3cccn3)cc2)n1,test_scaffolds
Cc1cccc(NC(=O)N2CCN(CCc3ccncc3)CC2)c1,test_scaffolds
CC1c2ccc(F)cc2CCN1CC(=O)NCc1cccnc1,test_scaffolds
COCCOc1ccc(NC(=O)N(C)C2CCN(C)C2=O)cn1,test_scaffolds
CC(C)NC(=O)NC(c1cccs1)c1cccs1,test_scaffolds
CCc1nc(CCNC(=O)N(C)C(CC)c2ccncc2)sc1C,test_scaffolds
CC(CNC(=O)Cc1ccccc1O)CN1CCOCC1,test_scaffolds
Cc1ccsc1-c1cccc(NC(=O)N(C)C2CCN(C)C2=O)c1,test_scaffolds
Cc1cnc(-c2cccc(NC(=O)NCc3ccc(O)c(F)c3)c2)o1,test_scaffolds
Cc1cc(Cl)c(NC(=O)NC2CCC(=O)N(C)C2)c2cccnc12,test_scaffolds
Cc1cc(NC(=O)NC2CCC(O)CC2)ccc1OCC(F)(F)F,test_scaffolds
Cc1cc(NC(=O)NC2CCC(=O)NC2)ccc1OCC(F)(F)F,test_scaffolds
O=C(Nc1cc(F)ccc1SCC(F)F)NC1CCC(O)CC1,test_scaffolds
O=C(Nc1nncs1)c1cn(-c2cccc(C(F)(F)F)c2)nn1,test_scaffolds
COc1cc(CNC(=O)c2cc(=O)[nH]c3cc(F)ccc23)ccn1,test_scaffolds
Cc1ccnc2nc(C(=O)Nc3ccccc3C(=O)C3CCCC3)nn12,test_scaffolds
CCC(C)(NC(=O)c1ccc(N2CCNC2=O)cc1)c1nccs1,test_scaffolds
O=C(NCc1ccccc1OCC1CC1)C1CCCN1C(=O)C1CC1,test_scaffolds
COc1ccc(N(Cc2ccco2)C(=O)c2cc(C)on2)cc1F,test_scaffolds
COc1ccc(N(Cc2ccco2)C(=O)COC(C)C)cc1F,test_scaffolds
O=C(c1ccnc(N2CCCC2)n1)N1CCCCC1c1nccs1,test_scaffolds
Brc1ccc(C=CCCn2cncn2)cc1,test_scaffolds
CC1COCCN1C(=O)NCC1(c2cccc(F)c2)CC1,test_scaffolds
O=C1CCc2cc(NC(=O)NCCc3cc4ccccc4o3)ccc2N1,test_scaffolds
CCC1CCCCCN1C(=O)Nc1ccc(C(N)=O)c(F)c1,test_scaffolds
COCCNC(=O)NCc1cccc(-c2ccc(C#N)s2)c1,test_scaffolds
CCOC(C)c1nc(Cn2nc3ccccn3c2=O)cs1,test_scaffolds
O=C1CC(C(=O)Oc2ccc(-n3cccn3)cc2)c2ccccc2N1,test_scaffolds
Cc1nnc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)o1,test_scaffolds
Cc1nnc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)o1,test_scaffolds
Cc1nnc(-c2ccc(NC(=O)c3ccc(Cl)cc3F)cc2)o1,test_scaffolds
O=C(c1ccc(-n2cccn2)cc1)N1CCC(Oc2ccccn2)CC1,test_scaffolds
CN(Cc1nc[nH]n1)C(=O)c1csc(-c2ccccc2)n1,test_scaffolds
CC(CNC(=O)Cc1cccc(C(F)(F)F)c1)CC1(C)OCCO1,test_scaffolds
CCSc1cc(C(=O)N2CCN(CCn3cncn3)CC2)ccn1,test_scaffolds
O=C(NCCN1CCOCC1)c1cccc(-c2ncon2)c1,test_scaffolds
CC(C)N1CC(NC(=O)NCC(O)c2ccccc2F)CC1=O,test_scaffolds
CC(C)N1CC(NC(=O)NCCOc2ccccc2)CC1=O,test_scaffolds
CN1CCCN(C(=O)COCC2CCCO2)c2cc(F)ccc21,test_scaffolds
CN1CCCN(C(=O)CCc2cnn(C)c2)c2cc(F)ccc21,test_scaffolds
CCn1cc(Br)cc1C(=O)N1C(C)COCC1C,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(N3CCCCCC3)c2)c(=O)[nH]1,test_scaffolds
Cn1nc(C(=O)Nc2cccc(N3CCCCCC3)c2)ccc1=O,test_scaffolds
CCCN(C(=O)c1nc2nccc(C)n2n1)C1CC(OCC)C1(C)C,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1cc(CCc2ccccc2)n[nH]1,test_scaffolds
O=C(CNC(=O)c1ccccc1)Nc1cc(CCc2ccccc2)n[nH]1,test_scaffolds
CN1CCN(C(=O)c2cccc(NC(=O)C3CCCO3)c2)CC1=O,test_scaffolds
Cc1cc(C(=O)NCC(C)CC(C)O)c2ccccc2n1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)c2cnc3[nH]nc(C)c3c2)c1,test_scaffolds
O=C(Nc1ccc(F)cc1OCC1CC1)c1ccc[nH]1,test_scaffolds
O=C(CNC(=O)NC1CC1)N=c1[nH]c2ccccc2n1C1CCCC1,test_scaffolds
O=C(N=c1[nH]c2ccccc2n1C1CCCC1)c1csnn1,test_scaffolds
Cc1nc2ncnn2c(NCCNC(=O)C2CCCCC2)c1C,test_scaffolds
CNC(=O)C1CCCN(c2ccc3cc(Br)ccc3n2)C1,test_scaffolds
Cn1ncc(NCC(C)(O)c2ccsc2)c(Cl)c1=O,test_scaffolds
C=CCCn1c(=O)c2c(C(=O)OC)cc(C)nc2n1C,test_scaffolds
COc1cc(C#N)ccc1OCCN(C)Cc1nc(C)cs1,test_scaffolds
COc1ccc(-c2cc(N(C)CC(=O)Nc3cc(C)on3)n[nH]2)cc1,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1ccccc1SCC(N)=O,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)CN1C(C)COCC1C)CC2,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2ccccc2N(C)C)c1,test_scaffolds
COCCn1ccc(NC(=O)NC2CC2c2cccc(Cl)c2)n1,test_scaffolds
CCC(NC(=O)c1nc(S(C)(=O)=O)n2ccccc12)c1nc[nH]n1,test_scaffolds
O=C(OCCNc1ncc(C(F)(F)F)cc1Cl)c1ccoc1,test_scaffolds
CCN(CC)C(=O)N(C)c1ccc2ccccc2n1,test_scaffolds
CCN(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccc2ncccc2c1,test_scaffolds
CCCN(CC(=O)NC)S(=O)(=O)c1ccc2ncccc2c1,test_scaffolds
O=C(CNS(=O)(=O)c1ccc2ncccc2c1)NC1CCCCC1,test_scaffolds
COc1cccc(CNC(=O)C2CCCN(C(=O)NCC(C)C)C2)c1,test_scaffolds
COC(=O)CC(C)(C)NC(=O)Cc1c(C)nc2ccccc2c1C,test_scaffolds
COc1ccc(CC(=O)NC(C(N)=O)c2ccc(Cl)cc2)cc1,test_scaffolds
CN(CC(=O)NC(C(N)=O)c1ccc(Cl)cc1)C(=O)c1ccco1,test_scaffolds
NC(=O)C(NC(=O)c1ccc[nH]1)c1ccc(Cl)cc1,test_scaffolds
O=c1ccn(CCCOc2ccc3c(c2)OCO3)c2ccccc12,test_scaffolds
Cc1ccc2cccc(C(=O)NCC(O)C3CCOCC3)c2n1,test_scaffolds
Cc1cc(=O)oc2cc(OCCOCC3CCCO3)ccc12,test_scaffolds
CCNC(=O)N1CCc2ccc(NC(=O)NCC3CC=CCC3)cc21,test_scaffolds
CCC(CC)c1cc(C(=O)Nc2ccccc2Cn2cncn2)on1,test_scaffolds
CCC(NC(=O)c1ccnc(N2CCCCC2C)c1)c1ccncc1,test_scaffolds
CC(NC(=O)CSc1ccc2c(c1)CCC2)c1cnn(C)c1,test_scaffolds
CN(C)C(=O)Nc1cccc(CNC(=O)Cc2cccc(Cl)c2)c1,test_scaffolds
O=C(NCc1coc(-c2ccccc2)n1)c1ccsc1,test_scaffolds
C#CCOc1ccc(F)cc1NC(=O)CCc1c(C)noc1C,test_scaffolds
C#CCOc1ccc(F)cc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
C=CCCOC(C)C(=O)N1CC(C)C(=O)N(C)c2ccccc21,test_scaffolds
CCC(C)c1cc(C(=O)N2CCC(Nc3cccnc3)CC2)on1,test_scaffolds
O=C(C1CC1c1cccc(F)c1F)N1CCCC(c2nccs2)C1,test_scaffolds
O=C(C1CC1c1cc(F)ccc1F)N1CCCC(c2nccs2)C1,test_scaffolds
O=C(C1CC1C1CCCCC1)N1CCCC(n2cncn2)C1,test_scaffolds
COc1ccc2nc(C)cc(C(=O)NCCC(O)C(F)(F)F)c2c1,test_scaffolds
CCc1nc(CC(=O)NCC2CCCC(O)C2)cs1,test_scaffolds
COCC1CN(C(=O)c2ccnc(N3CCCCC3C)c2)CCO1,test_scaffolds
CC(C)CC(=O)Nc1cnn(CC(=O)N2CCOC(C)(C)C2)c1,test_scaffolds
CCNC(=O)N1CCc2ccc(NC(=O)c3cc(Cl)ccn3)cc21,test_scaffolds
CN(C(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccnn1C,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N2CCSc3ncccc32)c1C,test_scaffolds
CN(Cc1ccccc1F)C(=O)c1ccc2c(c1)NC(=O)CCN2C,test_scaffolds
CC(=O)NC(C)C(=O)Oc1ccc(OC(=O)c2ccccc2)cc1,test_scaffolds
CC(C)(C)C(=O)Nc1cnn(Cc2ccc(-n3cccn3)cc2)c1,test_scaffolds
NC(=O)CC(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C1CC1,test_scaffolds
CC(=O)c1ccc(N2CCN(C(=O)C3Cc4ccccc43)CC2)cc1,test_scaffolds
CC(C)n1cnc2cc(C(=O)Nc3cccc(-n4cnnn4)c3)ccc21,test_scaffolds
Cc1nc(C2CCCN(C(=O)C(C)Cc3c(C)nn(C)c3C)C2)no1,test_scaffolds
CN(C)c1nccc(NC(=O)c2cc(F)c(F)c(F)c2)n1,test_scaffolds
Cc1noc2ncc(NC(=O)c3cc4ccccn4c3)cc12,test_scaffolds
CCNC(=O)N1CCc2ccc(NC(=O)c3cn4ccccc4n3)cc21,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)Cc2ccc3c(c2)CCO3)cc1F,test_scaffolds
CC(C)C(=O)N1CCCC(C(=O)NC2(C)CCc3ccccc3C2)C1,test_scaffolds
CCC(=O)N1CCCC(C(=O)NC2(C)CCc3ccccc3C2)C1,test_scaffolds
Cc1cccc(OCC(=O)NC(C)CCc2cccn2C)c1,test_scaffolds
CC(C)(C)OC(=O)NCCC(=O)NC1CCC2CCCC2C1,test_scaffolds
CNC(=O)Cn1cnc(NC(=O)c2cc3ccccc3o2)n1,test_scaffolds
CN(C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)C1CCC1,test_scaffolds
CC1CC1C(=O)Nc1ccc(F)c(-n2nnnc2C2CC2)c1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(F)c(-n3nnnc3C3CC3)c2)no1,test_scaffolds
CCOC(=O)CN(CC1CCCO1)C(=O)c1cnc(C)cn1,test_scaffolds
C#Cc1cccc(N(Cc2ccco2)S(=O)(=O)N(C)C)c1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)NC(C)C(=O)N1CCCC(C)C1,test_scaffolds
Cn1c(C(=O)NCC2(C(N)=O)CCOCC2)ccc1-c1ccccc1,test_scaffolds
Cn1c(C(=O)NC2CCN(C(N)=O)CC2)ccc1-c1ccccc1,test_scaffolds
Cc1nc(C2CCCN(C(=O)CN3CCCC3=O)C2)sc1C,test_scaffolds
Cc1nc(C2CCCN(C(=O)CN3CCCCCC3=O)C2)sc1C,test_scaffolds
Cc1nc(C2CCCN(C(=O)CC3CCOCC3)C2)sc1C,test_scaffolds
Cc1nc(C2CCCN(C(=O)COCC3CCCO3)C2)sc1C,test_scaffolds
COc1ncccc1C(=O)N1CCCC(c2nc(C)c(C)s2)C1,test_scaffolds
Cc1nc(C2CCCN(C(=O)C3CCOC3)C2)sc1C,test_scaffolds
O=C(CCCNC(=O)C1CC1)Nc1ccc(Br)c(F)c1,test_scaffolds
CNC(=O)Cn1cnc(NC(=O)CCn2ccc3ccccc32)n1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)N2CCC(N3CCOCC3)C2)s1,test_scaffolds
CCC1(O)CCN(C(=O)C(C)Oc2ccccc2Cl)CC1,test_scaffolds
COCCCNC(=O)CN(C)c1cc(C#N)nc2ccccc12,test_scaffolds
COC(=O)CN1CCCN(C(=O)CCOc2cccc(C)c2C)CC1,test_scaffolds
O=C(Nc1ccc(-c2n[nH]c(=O)[nH]2)cc1)c1ccn(-c2ccccc2)n1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)N1CCC(COc2ccccn2)CC1,test_scaffolds
CCOC1CC(NC(=O)CCc2c(C)noc2C)C12CCCCC2,test_scaffolds
Cc1ccc(CCCC(=O)Nc2ccc(S(C)=O)cc2)cc1,test_scaffolds
CS(=O)c1ccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)cc1,test_scaffolds
CCc1ncncc1C(=O)NC(C)c1ccc(-n2nc(C)cc2C)cc1,test_scaffolds
O=C(NCC1(O)CCCc2ccccc21)c1cccc(-n2cnnn2)c1,test_scaffolds
CCOc1ccc(C(=O)N2CCSc3c2c(C)nn3C)cc1OC,test_scaffolds
COCCOc1ccc(C(=O)N2CCCC(c3nccs3)C2)cn1,test_scaffolds
Cc1csc(C2CCCN(C(=O)C3COc4ccccc4C3)C2)n1,test_scaffolds
Cc1csc(C2CCCN(C(=O)C3CC3c3cccc(F)c3)C2)n1,test_scaffolds
Cc1csc(C2CCCN(C(=O)C(C)OCC3CCCO3)C2)n1,test_scaffolds
COc1ncccc1C(=O)N1CCCC(c2nc(C)cs2)C1,test_scaffolds
Cc1csc(C2CCCN(C(=O)C3CC3c3ccccc3F)C2)n1,test_scaffolds
Cc1csc(C2CCCN(C(=O)CCC3CCCCO3)C2)n1,test_scaffolds
Cc1csc(C2CCCN(C(=O)CN3CCCC3=O)C2)n1,test_scaffolds
Cc1csc(C2CCCN(C(=O)CCCNc3ncccn3)C2)n1,test_scaffolds
COc1ccc(C(=O)N2CCCC(c3nc(C)cs3)C2)cn1,test_scaffolds
Cc1csc(C2CCCN(C(=O)COCC3CCCO3)C2)n1,test_scaffolds
Cc1csc(C2CCCN(C(=O)C3CC3c3ccccc3)C2)n1,test_scaffolds
CCOc1ncccc1C(=O)N1CCCC(c2nc(C)cs2)C1,test_scaffolds
Cc1csc(C2CCCN(C(=O)COC3CCCC3)C2)n1,test_scaffolds
Cc1csc(C2CCCN(C(=O)Cn3ccc(=O)n(C)c3=O)C2)n1,test_scaffolds
Cc1nc(C2CCCN2C(=O)C2CCCN(c3nccs3)C2)no1,test_scaffolds
Cc1nc(C2CCCN2C(=O)CCCOc2ccc(Cl)cc2)no1,test_scaffolds
Cc1nc(C2CCCN2C(=O)CCn2c(=O)oc3ccccc32)no1,test_scaffolds
Cc1nc(C2CCCN2C(=O)CCCOc2ccccc2F)no1,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2noc(C)n2)c2c(C)nn(C)c2n1,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2noc(C)n2)nn1,test_scaffolds
Cc1ccc(=O)n(CC(=O)N2CCCC2c2noc(C)n2)n1,test_scaffolds
Cc1nc(C2CCCN2C(=O)C2CC(=O)N(Cc3ccco3)C2)no1,test_scaffolds
CCc1nc(C2CCCN2C(=O)CCCOc2cccc(F)c2)no1,test_scaffolds
CCc1nc(C2CCCN2C(=O)c2ccc(N(C)C)nn2)no1,test_scaffolds
CCc1nc(C2CCCN2C(=O)CCCOc2ccccc2F)no1,test_scaffolds
CCc1nc(C2CCCN2C(=O)c2cnc[nH]2)no1,test_scaffolds
CCc1nc(C2CCCN2C(=O)c2cnns2)no1,test_scaffolds
CCc1nc(C2CCCN2C(=O)c2ccc(OC)nn2)no1,test_scaffolds
CCc1nc(C2CCCN2C(=O)c2cccc3c2OCC(=O)N3)no1,test_scaffolds
CCc1nc(C2CCCN2C(=O)c2ccc(Cn3cccn3)o2)no1,test_scaffolds
CCc1nc(C2CCCN2C(=O)CC2OCCc3sccc32)no1,test_scaffolds
CCc1nc(C2CCCN2C(=O)CN2Cc3ccccc3C2=O)no1,test_scaffolds
CCc1nc(C2CCCN2C(=O)Cc2csc(CC)n2)no1,test_scaffolds
CC(C)c1nc(C2CCCN2C(=O)c2cnc[nH]2)no1,test_scaffolds
CC(C)c1nc(C2CCCN2C(=O)c2cnns2)no1,test_scaffolds
Cc1ccc(=O)n(CC(=O)N2CCCC2c2noc(C(C)C)n2)n1,test_scaffolds
CCc1nc(CC(=O)N2CCCC2c2noc(C(C)C)n2)cs1,test_scaffolds
CC(C(=O)N1CCCC1c1noc(C2CC2)n1)n1cccn1,test_scaffolds
O=C(C1CCCc2ccccc21)N1CCCC1c1noc(C2CC2)n1,test_scaffolds
Cn1cc(C2CC2C(=O)N2CCCC2c2noc(C3CC3)n2)cn1,test_scaffolds
O=C(c1cscn1)N1CCCC1c1noc(C2CC2)n1,test_scaffolds
Cc1n[nH]c(C2CN(C(=O)C3CC(=O)N(CC4CC4)C3)CCO2)n1,test_scaffolds
O=C(C1CCC(c2ccccc2)CC1)N1CCCC(n2cncn2)C1,test_scaffolds
Cc1csc(C2CCCN(C(=O)c3cccnc3N(C)C)C2)n1,test_scaffolds
CCc1nc(C2CCCN2C(=O)c2snnc2CC)no1,test_scaffolds
CCc1nc(C2CCCN2C(=O)CCn2cnc3ccccc32)no1,test_scaffolds
CCc1nc(C2CCCN2C(=O)c2cc(C)nn2CC)no1,test_scaffolds
CCc1nc(C2CCCN2C(=O)c2nc(C)n3ccccc23)no1,test_scaffolds
Cc1nc(C(=O)N2CCCC2c2noc(C(C)C)n2)c2ccccn12,test_scaffolds
COCc1nc(CN2CCCC(c3ccnn3C)C2)cs1,test_scaffolds
COCc1nc(CN2CCCC(c3ccn[nH]3)C2)cs1,test_scaffolds
C1CC(c2noc(C3CC3)n2)CN(Cc2noc(C3CC3)n2)C1,test_scaffolds
N#Cc1ccc(CN2CCCC2c2noc(C3CC3)n2)c(F)c1,test_scaffolds
Cc1cc(CN2CCCC2c2noc(C3CC3)n2)no1,test_scaffolds
Cc1n[nH]c(C2CN(CCCOc3cccc(Cl)c3)CCO2)n1,test_scaffolds
Cc1n[nH]c(C2CN(CC(=O)Nc3cc(C(C)C)no3)CCO2)n1,test_scaffolds
Cc1n[nH]c(C2CN(Cc3nnc(C4CC4)n3C)CCO2)n1,test_scaffolds
Cc1n[nH]c(C2CN(CC(=O)Nc3c(C)nn(C)c3C)CCO2)n1,test_scaffolds
CC1CN2CCCC2CN1S(=O)(=O)Cc1ccon1,test_scaffolds
CCc1nc(C2CCCN(c3nc4c(cnn4C)c(=O)[nH]3)C2)no1,test_scaffolds
CC(C)c1nc(C2CCCN(c3nc4c(cnn4C)c(=O)[nH]3)C2)no1,test_scaffolds
CCc1csc(C2CCCN(C(=O)c3nccn4ccnc34)C2)n1,test_scaffolds
CCc1csc(C2CCCN(C(=O)c3ncccn3)C2)n1,test_scaffolds
CC(C)Nc1ncccc1C(=O)N1CCCC(c2nccs2)C1,test_scaffolds
CC(C)c1csc(C2CCCN(C(=O)c3ncccn3)C2)n1,test_scaffolds
Cc1nc(C2CCCN(C(=O)c3nccn4ccnc34)C2)sc1C,test_scaffolds
Cc1nc(C2CCCN(C(=O)c3ncccn3)C2)sc1C,test_scaffolds
Cc1csc(C2CCCN(C(=O)c3cccnc3NC(C)C)C2)n1,test_scaffolds
Cc1csc(C2CCCN(C(=O)c3ncccn3)C2)n1,test_scaffolds
CC1CN(C(=O)c2ccc(OCC3CC3)nc2)CC1N1CCOCC1,test_scaffolds
CCc1ocnc1C(=O)N1CC(C)C(N2CCOCC2)C1,test_scaffolds
O=C1CN(C(=O)c2cc(Cl)ccc2F)c2ccncc2N1,test_scaffolds
CCc1cccc(C)c1NC(=O)c1ccc(-n2cncn2)c(C)c1,test_scaffolds
CCc1ccc(Cl)c(CC)c1NC(=O)c1nccn2ccnc12,test_scaffolds
Cc1cc(C2CCCN(C(=O)C3CC3c3cnn(C)c3)C2)n[nH]1,test_scaffolds
CC(=O)N(C)c1nc(CN2CCCC(c3ccnn3C)C2)cs1,test_scaffolds
Cn1cc(NC(=O)Nc2cc(Br)ccc2Cl)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(S(=O)(=O)C(F)F)c2)cn1,test_scaffolds
Cc1cc(N)nc(SCc2cn3cccc(C)c3n2)n1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)NCC1CCCC1O,test_scaffolds
COCc1nc(C(=O)N2CCC(O)(c3ccccc3C)CC2)cs1,test_scaffolds
COC(=O)C1CCCC(C(=O)N2CCCC(C)C2)C1,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc(-c2ccccn2)no1,test_scaffolds
CCOc1cc(CNC(=O)C2CN(C)CCO2)ccn1,test_scaffolds
O=c1[nH]ccnc1N1CCN(C(c2ccccc2)c2ccccc2)CC1,test_scaffolds
Cc1cc(CS(=O)(=O)NC2CCCc3ccccc32)on1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(=O)Nc2cc(F)ccc21,test_scaffolds
CS(=O)(=O)N1CCC(=O)Nc2cc(F)ccc21,test_scaffolds
NC(=O)Cc1cccc(OCCOc2cccc(F)c2)c1,test_scaffolds
Cn1c2ncccc2c(=O)n1CC(=O)NCCc1c(F)cccc1F,test_scaffolds
O=C(Cn1nccc1-c1ccncc1)NCCc1c(F)cccc1F,test_scaffolds
CCc1ccc(CNC(=O)COc2cc(C(N)=O)ccc2C)s1,test_scaffolds
Cc1ccn(CC(=O)N(Cc2ccc(C)o2)C2CC2)c(=O)c1,test_scaffolds
Cc1ccn(CC(=O)NCCc2c(F)cccc2F)c(=O)c1,test_scaffolds
CCc1nc(COc2ccc(OC)c(OC)c2)no1,test_scaffolds
CCCS(=O)(=O)N(C)Cc1cccc2cccnc12,test_scaffolds
CC(C)c1ccc(OCCNc2nccn(C)c2=O)cc1,test_scaffolds
CC(COc1ccccc1C(F)(F)F)Nc1nccn(C)c1=O,test_scaffolds
N#Cc1cnc2ccc(Cl)cc2c1N1CCC(O)C1,test_scaffolds
CCn1nc2c(cc1=O)CN(c1nc3ccccc3o1)CC2,test_scaffolds
CCn1nc2c(cc1=O)CN(c1ccnc(-c3ccccc3)n1)CC2,test_scaffolds
Cn1nc2c(cc1=O)CN(c1nc3ccccc3o1)CC2,test_scaffolds
Cn1nc2c(cc1=O)CN(c1ccnc(-c3ccccc3)n1)CC2,test_scaffolds
Cc1ncc(CN2CCc3nn(C)c(=O)cc3C2)s1,test_scaffolds
CC(c1nnc(-c2cccs2)o1)N1CCc2nn(C)c(=O)cc2C1,test_scaffolds
Cc1ccc(CNC(=O)C2CCc3cn[nH]c3C2)cc1,test_scaffolds
O=C(CNC(=O)c1cc2ccccc2[nH]1)NC1COc2ccccc2C1,test_scaffolds
COCCn1c(C(=O)Nc2nnc(C3CC3)s2)cc2ccccc21,test_scaffolds
Cc1ccccc1CC(=O)NCc1cccc(OCC(N)=O)c1,test_scaffolds
O=C(Nc1cc(C2CCOCC2)[nH]n1)c1cc[nH]n1,test_scaffolds
CCc1cnc(NC(=O)c2sccc2-n2cnnn2)s1,test_scaffolds
CCn1cc(C(=O)Nc2nnc(Cc3cccc(Cl)c3)s2)cn1,test_scaffolds
CN1CCN(C(=O)CCNC(=O)c2ccsc2)c2ccc(F)cc21,test_scaffolds
O=C(NC(c1ccccn1)C1CCCC1)C1CCCC1,test_scaffolds
O=C(Nc1cccc2cccnc12)NC(CO)CO,test_scaffolds
CC1CCN(c2cccc(NC(=O)NC(CO)c3ccco3)c2)CC1,test_scaffolds
C#CCOc1cc(F)ccc1NC(=O)NC(C)c1c(C)noc1C,test_scaffolds
CCc1nc(C)ncc1C(=O)Nc1cc(C)ccc1O,test_scaffolds
Cc1cc(C)c(CNc2nc3ccccc3s2)c(=O)[nH]1,test_scaffolds
Nn1c(SCc2ccc3ccccc3n2)nnc1C1CCCCO1,test_scaffolds
CCCn1ccc2ccc(NC(=O)C3CC(=O)N(C4CC4)C3)cc21,test_scaffolds
CCOc1ccc(CNC(=O)NCc2ncc(CC)s2)cc1F,test_scaffolds
Cc1nc(CNC(=O)NC(C)c2cc(F)c(F)c(F)c2)sc1C,test_scaffolds
CCN(CC)c1ccc(C(=O)NCC(O)c2cnn(C)c2)cc1,test_scaffolds
CC(C)C(C)(O)CNC(=O)c1occc1-c1ccccc1,test_scaffolds
COCCOc1ccc(NC(=O)N2CCCC3CCCC32)cn1,test_scaffolds
CC(C)Cn1cc(NC(=O)Nc2ccc(F)cc2F)cn1,test_scaffolds
C#CCN(CCOc1ccccc1)Cc1cccc(C)n1,test_scaffolds
C#CCN(CCOc1ccc(Cl)cc1)Cc1cccc(C)n1,test_scaffolds
COC(=O)C(NC(=O)Cc1nc2nc(C)cc(C)n2n1)C1CC1,test_scaffolds
COC(=O)C(NC(=O)Cc1ccc(OC)cc1)c1ccc(C)cc1,test_scaffolds
CS(=O)(=O)N1CCN(CC2CC2)c2ccccc21,test_scaffolds
Cc1cc(C)c(CNC(=O)N(C)Cc2ccccc2Cl)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)N(C)Cc2ccc(F)cc2)c(=O)[nH]1,test_scaffolds
COc1cccc(CN(C)C(=O)NCc2c(C)cc(C)[nH]c2=O)c1,test_scaffolds
COc1ccccc1CN(C)C(=O)NCc1c(C)cc(C)[nH]c1=O,test_scaffolds
Cc1cc(C)c(CNC(=O)N(C)Cc2cccc(F)c2)c(=O)[nH]1,test_scaffolds
COc1ccc(CN(C)C(=O)NCc2c(C)cc(C)[nH]c2=O)cc1,test_scaffolds
COc1ccc(C(C)NC(=O)NCc2c(C)cc(C)[nH]c2=O)cc1F,test_scaffolds
COc1ccc(CNC(=O)NCc2c(C)cc(C)[nH]c2=O)cc1,test_scaffolds
Cc1cc(C)c(CNC(=O)NCc2ccccc2F)c(=O)[nH]1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)NCc2c(C)cc(C)[nH]c2=O)n1,test_scaffolds
COc1cccc(CNC(=O)NCc2c(C)cc(C)[nH]c2=O)c1,test_scaffolds
Cc1cc(C)c(CNC(=O)NC2CCCc3ccccc32)c(=O)[nH]1,test_scaffolds
Cc1nc(NC(=O)N(CCCCO)C2CC2)sc1C,test_scaffolds
CCc1ccc2nc(NC(=O)N(CCCO)C3CC3)sc2c1,test_scaffolds
Cc1nc(-c2ccccc2F)sc1C(C)NC(=O)Nc1cn[nH]c1,test_scaffolds
O=C(Nc1nc(-c2cccnc2)cs1)NC1CCCCC1CO,test_scaffolds
O=C(Nc1ccc(F)cc1F)NC1CCCCC1CO,test_scaffolds
COc1ccccc1NC(=O)NC1(CO)CC(C)CC(C)(C)C1,test_scaffolds
O=C(Nc1cccc2ccccc12)N1CCC(O)(C(F)(F)F)C1,test_scaffolds
Cc1sc(CCNC(=O)Nc2ccncc2)nc1-c1ccccc1,test_scaffolds
O=C(NCCCC1(C2OCCO2)CCOCC1)Nc1cccnc1,test_scaffolds
O=C(NCCc1nc(-c2ccc(F)cc2)c[nH]1)Nc1cccnc1,test_scaffolds
CNc1nc(CNC(=O)Nc2ncc(-c3ccccc3)s2)cs1,test_scaffolds
CC(C)(CCO)NC(=O)Nc1cccc2cccnc12,test_scaffolds
CC(C)c1nnc(NC(=O)NCCCc2n[nH]c(=O)[nH]2)s1,test_scaffolds
Cc1csc(C(=O)NCC2CN(Cc3ccccc3)CCO2)n1,test_scaffolds
NC(=O)NC1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
Cc1cc(C)cc(OCC(=O)NCCn2cccc2)c1,test_scaffolds
CC1CCC(N2CC(C(=O)N3CCc4c(nnn4C)C3)CC2=O)CC1,test_scaffolds
NC(=O)c1ccc(NC(=O)CCCc2ccc(Cl)cc2)c(F)c1,test_scaffolds
Cc1cc(C(=O)NCCc2nc3ccc(F)cc3[nH]2)on1,test_scaffolds
COc1cccc(C2CC2C(=O)NCc2ncc(C)o2)c1,test_scaffolds
Cc1ccc(CCC(=O)NCc2cc(Br)c[nH]2)cc1,test_scaffolds
Cc1noc(C(F)(F)F)c1C(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
O=C1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1,test_scaffolds
O=C(CCn1cccc1)N1CCN(c2cccc(Cl)c2)CC1,test_scaffolds
N#Cc1cccc(NC(=O)C2CCCN(C(=O)NC3CCCC3)C2)c1,test_scaffolds
COc1cc(C)c(NC(=O)CCn2cccc2)cc1OC,test_scaffolds
COc1ccccc1N(C)C(=O)CCn1cccc1,test_scaffolds
CCCn1cc(NC(=O)Nc2ccccc2CC(N)=O)cn1,test_scaffolds
CCCn1cc(NC(=O)Nc2ccccc2COCC)cn1,test_scaffolds
CNC(=O)CC1CCN(C(=O)COc2cccc(C)c2)CC1,test_scaffolds
Cc1ccc(C2OCCCC2Nc2nn3c(=O)ccnc3s2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCC23CCC3)c2ccccc12,test_scaffolds
CCc1ccc(O)c(NC(=O)c2ncoc2C2CCCO2)c1,test_scaffolds
NC(=O)Nc1cccc(CNc2ncnc3c2oc2ccccc23)c1,test_scaffolds
O=c1[nH]nc(CCCNc2nc(-c3ccncc3)nc3c2CCC3)[nH]1,test_scaffolds
O=c1[nH]c(=O)n(-c2nc3ccccc3o2)cc1Cl,test_scaffolds
CCOCCNc1ccc2cc(Br)c(F)cc2n1,test_scaffolds
CC(C)(C)n1cc(C#N)c(NC(=O)Cc2cccs2)n1,test_scaffolds
C#CCN(CC)CC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
CCCc1noc(CN2CCCN(C)c3cc(F)ccc32)n1,test_scaffolds
O=C(CN1CCn2c(CO)nnc2C1)NC1CCCc2ccccc21,test_scaffolds
Fc1cc(CNC2(c3nccs3)CCCC2)c2c(c1)COCO2,test_scaffolds
O=C(Cn1cc(NC(=O)NCC2CCCO2)cn1)NC1CCCC1,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)c2cccc3[nH]ccc23)CC1,test_scaffolds
COc1ccc(Cl)cc1CN(C)C(=O)c1nc(C)n2c1CCCC2,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)Nc1cnc2ccccc2n1,test_scaffolds
Cn1ncc(C(=O)OCCNC(=O)c2cccnc2)c1-n1cccc1,test_scaffolds
CC1(C)OCC(COC(=O)c2ccccc2-n2cccn2)O1,test_scaffolds
N#Cc1nccnc1NCC1CCC2(CC1)OCCO2,test_scaffolds
Brc1ccc(OCCn2cc(-n3cccc3)cn2)cc1,test_scaffolds
Cc1cc(NC(=O)NCC#Cc2ccc(C(F)(F)F)cc2)no1,test_scaffolds
CC(=O)c1cccc(NC(=O)NCc2cn[nH]n2)c1,test_scaffolds
O=C(NCc1cn[nH]n1)Nc1cc(Cl)ccc1Cl,test_scaffolds
COC(=O)CC(Cc1ccccc1)NC(=O)Nc1ccccc1,test_scaffolds
NC(=O)c1cn[nH]c1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
CCOc1ccc(Cl)c(C(=O)Nc2ccc3[nH]c(=O)sc3c2)n1,test_scaffolds
CC(C)Nc1cccc(C(=O)NCCC(O)c2ccccc2)c1,test_scaffolds
O=C(NCc1cn[nH]n1)c1ccccc1OCc1ccccc1Cl,test_scaffolds
O=C(NCc1n[nH]c(=O)[nH]1)c1ccc(-c2ccccc2)cc1,test_scaffolds
COc1ccc(C(=O)NCC(C)(O)CN2CCOCC2)c(O)c1,test_scaffolds
CC(C)Nc1cccc(C(=O)NCC(C)(O)CN2CCOCC2)c1,test_scaffolds
CCc1cccc(C(=O)NCCCN2CC(C)OC(C)C2)c1O,test_scaffolds
CCc1cccc(C(=O)Nc2ccn(CCc3ccncc3)n2)c1O,test_scaffolds
CCOc1ccccc1NC(=O)C(C)N1CCN(C(=O)NC)CC1,test_scaffolds
CNC(=O)N1CCN(Cc2nc3ccccc3o2)CC1,test_scaffolds
CNC(=O)N1CCN(CC(=O)Nc2c(C)cccc2C(C)C)CC1,test_scaffolds
Cc1cc(=O)[nH]cc1NC(=O)Cc1cccc2ccccc12,test_scaffolds
N#Cc1c[nH]c(C(=O)N2CCCC2C(=O)NCc2ccco2)c1,test_scaffolds
c1ccc(-c2cc3c(NCc4cn[nH]n4)ncnc3s2)cc1,test_scaffolds
Cc1cc2nc(N3CCn4nc(C)nc4C3)c3ccccc3n2n1,test_scaffolds
CS(=O)(=O)c1ccc(NC2C3CCCCC32)c(S(C)(=O)=O)c1,test_scaffolds
CCCCCC(=O)Nc1ccc(-c2csc(CO)n2)cc1,test_scaffolds
CC(=O)NCCCc1ccc(-c2csc(CO)n2)cc1,test_scaffolds
c1ccc(-c2ccccc2NCc2nnnn2C2CC2)cc1,test_scaffolds
CNC(=O)Cc1nc(-c2ccc(C(C)C)cc2)cs1,test_scaffolds
CNC(=O)Cc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
Cc1cc(C)c(C2NC(=O)c3cn[nH]c3N2)cc1C,test_scaffolds
COc1ccc(C(=O)N2CC(OCCCc3ccccc3)C2)cc1,test_scaffolds
CN(C)c1cc(C(=O)N2CC(OCCCc3ccccc3)C2)ccn1,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)C2C3CCCC32)cc1,test_scaffolds
O=C(C1C2CCCC21)N(Cc1ccsc1)C1CC1,test_scaffolds
COCCn1cnnc1SC1CCc2ccc(F)cc21,test_scaffolds
O=C(Nc1cccc(F)c1)NC1(CCO)CCC1,test_scaffolds
CC(=O)N1CCC(S(=O)(=O)NCCOc2ccc(C)cc2)CC1,test_scaffolds
CCOC1CCCN(S(=O)(=O)c2sc(C)nc2C)C1,test_scaffolds
O=C(Nc1cc(F)ccc1O)c1ncoc1-c1ccco1,test_scaffolds
CN(CCOc1ccc(F)cc1)C(=O)Nc1ccn(CC(F)F)n1,test_scaffolds
Cc1c(NC(=O)Nc2cnn(C)c2)cccc1OC(F)F,test_scaffolds
CC(Cc1ccc2ccccc2n1)N1CCN(C(=O)N(C)C)CC1,test_scaffolds
O=C(Nc1ccc(Br)cc1)N(CCCCO)C1CC1,test_scaffolds
CN1CCN(C(=O)Nc2ccc(OC3CCCC3)cc2)CC1=O,test_scaffolds
COc1cc(CC2CN(C(=O)c3ccc(C#N)cc3)C2)cc(OC)c1,test_scaffolds
CC(=O)N1CCC(C(=O)NCC2(c3ccccc3)CCCC2)C1,test_scaffolds
Cc1noc(C)c1N(C)C(=O)Nc1cccc(N2CCNC2=O)c1,test_scaffolds
COc1ccc(COC(=O)c2ccn(C)c(=O)c2)c(Cl)c1,test_scaffolds
CCOC(=O)N1CCC(NC(=O)c2ncncc2Cl)CC1,test_scaffolds
CC(CC#N)N(C)C(=O)Nc1cccc2cccnc12,test_scaffolds
O=C(CCc1nc[nH]n1)Nc1cc(C2CCCCCC2)[nH]n1,test_scaffolds
CN(C)C(=O)C1CCCN1C(=O)Nc1ncc(-c2ccccc2)s1,test_scaffolds
CCN(Cc1cccs1)C(=O)C1CCN(c2nccs2)CC1,test_scaffolds
CS(=O)(=O)c1ccc2c(Br)ccnc2c1,test_scaffolds
COc1ccc2c(c1Br)C(=O)CCC2,test_scaffolds
C=CC(C)(O)C1CC2C3(C)CCCC(C)(C)C3C(O)C(O)C2(C)O1,test_scaffolds
CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3,test_scaffolds
O=C1COC(c2ccc(NC(=O)c3cnccn3)cc2)C(CO)N1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(C3OCC(=O)NC3CO)cc2)nn1C,test_scaffolds
CN1C(=O)COC(c2ccc(NC(=O)c3cnccn3)cc2)C1CO,test_scaffolds
CCNC(=O)NC1C(c2ccc(OC)cc2)CC(O)C1O,test_scaffolds
CCNC(=O)NC1C(c2ccccc2)CC(O)C1O,test_scaffolds
O=C(NC1C(c2cccnc2)CC(O)C1O)c1ccccc1,test_scaffolds
O=C(NC1C(c2cccnc2)CC(O)C1O)c1cncnc1,test_scaffolds
COc1ccc(C2CC(O)C(O)C2NS(C)(=O)=O)cc1,test_scaffolds
CS(=O)(=O)NC1C(c2ccccc2)CC(O)C1O,test_scaffolds
Cc1ccccc1C1CC(O)C(O)C1NS(C)(=O)=O,test_scaffolds
Cc1cccc(C2CC(O)C(O)C2NS(C)(=O)=O)c1,test_scaffolds
CCNC(=O)NC1C(c2cccc(C)c2)CC(O)C1O,test_scaffolds
Cc1ccc(C2CC(O)C(O)C2NS(C)(=O)=O)cc1,test_scaffolds
CCNC(=O)NC1C(c2ccc(C)cc2)CC(O)C1O,test_scaffolds
COc1ccc(C2CC(O)C(O)C2NC(=O)C(C)C)cc1,test_scaffolds
COCC(=O)NC1C(c2ccc(OC)cc2)CC(O)C1O,test_scaffolds
Cc1cc(C(=O)NC2C(c3ccccc3)CC(O)C2O)nn1C,test_scaffolds
COCC(=O)NC1C(c2ccccc2C)CC(O)C1O,test_scaffolds
Cc1ccccc1C1CC(O)C(O)C1NC(=O)c1cc(C)n(C)n1,test_scaffolds
CC(=O)NC1C(c2ccc(C(F)(F)F)cc2)CC(O)C1O,test_scaffolds
CC(C)C(=O)NC1C(c2ccc(C(F)(F)F)cc2)CC(O)C1O,test_scaffolds
COCC(=O)NC1C(c2ccc(C(F)(F)F)cc2)CC(O)C1O,test_scaffolds
OC1CC(c2cncnc2)C(NCc2cnc3ccccc3c2)C1O,test_scaffolds
CC(C)(C)c1coc(C2COCCN2C2CCOCC2)n1,test_scaffolds
CC(C)(C)n1cc(C#N)c2ccc(C(F)(F)F)nc21,test_scaffolds
CCOC(=O)c1cnc2c(c1)c(C#N)cn2C(C)(C)C,test_scaffolds
COC(=O)c1ccc2c(C#N)cn(C(C)(C)C)c2n1,test_scaffolds
CCOC(=O)c1cnc2c(c(C#N)cn2C(C)(C)C)c1C,test_scaffolds
CCOC(=O)Cn1cc(C#N)c2ccc(C(F)(F)F)nc21,test_scaffolds
CCOC(=O)Cn1cc(C#N)c2c(C(F)(F)F)ccnc21,test_scaffolds
CC(C)(C)n1cc(C#N)c2c(OS(C)(=O)=O)ccnc21,test_scaffolds
CCCCn1cc(C(N)=O)c2cc(C(N)=O)cnc21,test_scaffolds
CC(C)(C)n1cc(C#N)c2cc(Br)cnc21,test_scaffolds
C=CCn1cc(C#N)c2cc(Br)cnc21,test_scaffolds
CCCCn1cc(C#N)c2cc(Br)cnc21,test_scaffolds
CCCCn1cc(C#N)c2cc(C(=O)OCC)cnc21,test_scaffolds
C=CCn1cc(C#N)c2ccc(C(F)(F)F)nc21,test_scaffolds
C=CCn1cc(C#N)c2c(C(F)(F)F)ccnc21,test_scaffolds
C=CCn1cc(C(N)=O)c2cc(C(=O)OCC)cnc21,test_scaffolds
C=CCn1cc(C#N)c2cc(C(=O)OCC)cnc21,test_scaffolds
C=CCn1cc(C(N)=O)c2cc(Br)cnc21,test_scaffolds
CCCCn1cc(C(N)=O)c2cc(Br)cnc21,test_scaffolds
CC(C)(C)OC(=O)Nc1cn(C(C)(C)C)c2ncccc12,test_scaffolds
CCn1cc(NC(=O)OC(C)(C)C)c2cccnc21,test_scaffolds
CN(C)C(=O)c1cc2ncc(C(=O)N3CCc4ccccc43)cc2n1C,test_scaffolds
CC(=O)c1cc2ncc(C(=O)N3CCC(C(N)=O)CC3)cc2[nH]1,test_scaffolds
CC1CCN(C(=O)c2cnc3cc(C(=O)N(C)C)n(C)c3c2)CC1,test_scaffolds
CCCCn1cc(C(=O)N2CC(C)OC(C)C2)c2cccnc21,test_scaffolds
CC(=O)c1cc2ncc(C(=O)N3CCCCC3)cc2[nH]1,test_scaffolds
CC(=O)c1cc2ncc(C(=O)N3CCCCC3C)cc2[nH]1,test_scaffolds
CC(=O)c1cc2ncc(C(=O)N3CCC(C)CC3)cc2[nH]1,test_scaffolds
CC(=O)c1cc2cc(C(=O)N(C)CCC#N)cnc2[nH]1,test_scaffolds
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NC(C)C,test_scaffolds
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NCC(C)C,test_scaffolds
COCCNC(=O)c1cn(C(C)(C)C)c2ncccc12,test_scaffolds
Cc1csc2cc(C(=O)N3CCN(c4ccccc4)CC3)cnc12,test_scaffolds
Cc1csc2cc(C(=O)NCc3ccco3)cnc12,test_scaffolds
Cc1csc2cc(C(=O)Nc3ccc4c(c3)OCO4)cnc12,test_scaffolds
CCCN(CCC)C(=O)c1cn(C(C)(C)C)c2ncccc12,test_scaffolds
CC(C)(C)n1cc(C(=O)N2CCC3(CC2)OCCO3)c2cccnc21,test_scaffolds
CCCNC(=O)c1cn(C(C)(C)C)c2ncccc12,test_scaffolds
CCCCNC(=O)c1cn(C(C)(C)C)c2ncccc12,test_scaffolds
CC(C)NC(=O)c1cn(C(C)(C)C)c2ncccc12,test_scaffolds
CC(C)CNC(=O)c1cn(C(C)(C)C)c2ncccc12,test_scaffolds
C=CCNC(=O)c1cn(C(C)(C)C)c2ncccc12,test_scaffolds
CC(C)CCNC(=O)c1cn(C(C)(C)C)c2ncccc12,test_scaffolds
COCCCNC(=O)c1cn(C(C)(C)C)c2ncccc12,test_scaffolds
CC(C)OCCCNC(=O)c1cn(C(C)(C)C)c2ncccc12,test_scaffolds
COCC(C)NC(=O)c1cn(C(C)(C)C)c2ncccc12,test_scaffolds
CCOCCCNC(=O)c1cn(C(C)(C)C)c2ncccc12,test_scaffolds
CC(C)(C)n1cc(C(=O)NCc2cccs2)c2cccnc21,test_scaffolds
CC(C)(C)n1cc(C(=O)NCCc2ccccc2)c2cccnc21,test_scaffolds
CC(C)(C)n1cc(C(=O)Nc2nccs2)c2cccnc21,test_scaffolds
CC(=O)c1cc2ncc(C(=O)N3CC(C)CC(C)C3)cc2[nH]1,test_scaffolds
CC(=O)c1cc2ncc(C(=O)Nc3ccc4c(c3)OCCO4)cc2[nH]1,test_scaffolds
CCCCn1cc(C(=O)NCc2cccs2)c2cccnc21,test_scaffolds
CCCNC(=O)Cn1cc(C#N)c2cc(C(=O)OCC)cnc21,test_scaffolds
C=CCNC(=O)Cn1cc(C#N)c2cc(C(=O)OCC)cnc21,test_scaffolds
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)Nc1ccccc1,test_scaffolds
O=C(NCc1ccccn1)c1cnc2c(ccn2C2CCCCC2)c1,test_scaffolds
CC1CN(C(=O)c2cn(C(C)(C)C)c3ncccc23)CC(C)O1,test_scaffolds
CN(CCC#N)C(=O)c1cn(C(C)(C)C)c2ncccc12,test_scaffolds
O=C(NC1CC1)c1cn(Cc2ccccc2)c2ncccc12,test_scaffolds
CC(=O)c1cc2ncc(C(=O)N3CCc4ccccc43)cc2[nH]1,test_scaffolds
N#Cc1cn(Cc2ccccc2)c2ncc(C(=O)NC3CCCC3)cc12,test_scaffolds
CCCCn1cc(C(=O)N2CCOCC2)c2cccnc21,test_scaffolds
CC(=O)c1cc2cc(C(=O)NCC(C)C)cnc2[nH]1,test_scaffolds
CC(=O)c1cc2cc(C(=O)NCCC(C)C)cnc2[nH]1,test_scaffolds
COCCCNC(=O)c1cnc2[nH]c(C(C)=O)cc2c1,test_scaffolds
CC(=O)c1cc2cc(C(=O)NCCCOC(C)C)cnc2[nH]1,test_scaffolds
COCC(C)NC(=O)c1cnc2[nH]c(C(C)=O)cc2c1,test_scaffolds
CCOCCCNC(=O)c1cnc2[nH]c(C(C)=O)cc2c1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)C1C=CCN1c1ncccn1,test_scaffolds
CS(=O)(=O)N1CC=CC1C(=O)NCc1ccco1,test_scaffolds
COc1ccc(-c2ccc(=O)n(CC(C)NC(=O)C3CC3)n2)cc1,test_scaffolds
CC(Cn1nnc2ccccc21)NC(=O)c1cc2ncccn2n1,test_scaffolds
CC(C)C(Cn1nc(C2CC2)ccc1=O)NC(=O)c1cnccn1,test_scaffolds
O=C(NCC1CCCN(C(=O)c2cccs2)C1)c1ccco1,test_scaffolds
Cc1ccnn1CCC(=O)NC(C)Cn1c(=O)oc2ccccc21,test_scaffolds
Cc1nnsc1C(=O)NC(Cn1c(=O)oc2ccccc21)C(C)C,test_scaffolds
CCC(Cn1c(=O)oc2ccccc21)NC(=O)Cn1nc(C)cc1C,test_scaffolds
CCC(Cn1c(=O)oc2ccccc21)NC(=O)c1snnc1C,test_scaffolds
Cn1cc(C(=O)Nc2cccc3[nH]ccc23)c2ccccc21,test_scaffolds
CCOC(=O)CC(c1oc(CO)cc(=O)c1O)C1CCCCC1,test_scaffolds
COCCNc1ncc(-c2cc(C)no2)c(C2CCCO2)n1,test_scaffolds
COc1ccc2[nH]cc(CCNC(=O)Cn3ccc4ccccc43)c2c1,test_scaffolds
COc1ccc2[nH]cc(CCNC(=O)c3cn(C)c4ccccc34)c2c1,test_scaffolds
COCCn1ccc2c(NC(=O)Cc3ccccc3OC)cccc21,test_scaffolds
COc1ccc(CC(=O)Nc2cccc3[nH]ccc23)cc1,test_scaffolds
COc1cccc2c1ccn2CC(=O)NCCc1c[nH]c2ccccc12,test_scaffolds
COc1ccc2cc(NC(=O)Cc3cn(C)c4ccccc34)cnc2c1,test_scaffolds
CC(C(=O)N1CCC2(O)CCCCC2C1)N1Cc2ccccc2C1=O,test_scaffolds
Cn1cc(NC(=O)CCC2NC(=O)c3ccccc3N=C2O)cn1,test_scaffolds
COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c(OC)co3)c2c1,test_scaffolds
O=C1NC2(CCC3CN(C(=O)c4ccccn4)CC32)Nc2ccccc21,test_scaffolds
CC(=O)N1CC2(CCN(C(=O)c3ccco3)CC2)Nc2ccccc21,test_scaffolds
O=C(c1cn[nH]c1-c1cccc(Br)c1)N1CCCC1,test_scaffolds
O=C(NCc1ccncc1)c1cn[nH]c1-c1cccc(Cl)c1,test_scaffolds
Cc1ccc(-c2[nH]ncc2C(=O)NCc2ccncc2)cc1,test_scaffolds
COc1cccc(-c2[nH]ncc2C(=O)NCc2ccncc2)c1,test_scaffolds
COc1ccc(-c2[nH]ncc2C(=O)NC2CCCCCC2)cc1OC,test_scaffolds
COc1ccc(-c2[nH]ncc2C(=O)NCc2ccncc2)cc1OC,test_scaffolds
O=C(NC1CCc2ccccc21)c1cn[nH]c1-c1cccs1,test_scaffolds
CCNC(=O)c1cc(OC)c2cc(F)cc(C)c2n1,test_scaffolds
COc1cc(C(=O)NC(C)C)nc2c(C)cc(F)cc12,test_scaffolds
COc1cc(C(=O)NCc2cccs2)nc2c(C)cc(F)cc12,test_scaffolds
COc1cc(C(=O)NCc2ccncc2)nc2c(C)cc(F)cc12,test_scaffolds
COc1cc(C(=O)NCc2cccs2)nc2ccccc12,test_scaffolds
COc1ncc(C(=O)Nc2cccc(C)c2)c(C)n1,test_scaffolds
COc1ncc(C(=O)Nc2ccc(Cl)cc2C)c(C)n1,test_scaffolds
COc1ccc(Cc2nc(CN3CCCC3=O)no2)cc1OC,test_scaffolds
CCOc1ccc(-c2nc(CN3CCCC3=O)c(C)o2)cc1OC,test_scaffolds
CCOc1ccccc1-c1nc(CN2CCCC2=O)c(C)o1,test_scaffolds
O=C(COC(=O)c1cc(F)ccc1Cl)NCc1ccco1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cc(F)ccc2Cl)no1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)NCCc2ccccc2)cn1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)cn1,test_scaffolds
O=C(COC(=O)c1nccc2ccccc12)Nc1ccc2c(c1)CCC2,test_scaffolds
O=C(Cc1cccs1)OCC(=O)N1CCc2ccccc21,test_scaffolds
O=C(COC(=O)COc1ccccc1)NC1CCc2ccccc21,test_scaffolds
Cc1ccc(OCC(=O)OCC(=O)NC2CCc3ccccc32)cc1,test_scaffolds
Cc1cc(=O)[nH]c(SCc2nc3ccccc3c(=O)n2N)n1,test_scaffolds
Cc1sc(NC(=O)CC#N)nc1-c1ccc(Cl)c(Cl)c1,test_scaffolds
CCc1sc(NC(=O)CC#N)nc1-c1ccccc1,test_scaffolds
CCc1sc(NC(=O)CC#N)nc1-c1ccc(C)cc1C,test_scaffolds
CCc1ccc(-c2nc(NC(=O)CC#N)sc2C)cc1,test_scaffolds
CCOc1ccc(-c2nc(NC(=O)CC#N)sc2CC)cc1,test_scaffolds
Cc1sc(NC(=O)CC#N)nc1-c1ccc(C(C)C)cc1,test_scaffolds
CCOC(=O)c1cc(C#N)c(=O)n2c1N(Cc1ccccc1F)CC2,test_scaffolds
CCN(C(=O)COC(=O)c1ccc(C)s1)c1ccccc1,test_scaffolds
Cc1cccc(N(C)C(=O)COC(=O)c2ccc(C)s2)c1,test_scaffolds
Cc1ccc(C(=O)OCC(=O)Nc2cc(F)ccc2Cl)s1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cc(F)ccc2F)no1,test_scaffolds
Cc1c(CC2C(=O)OC(C)(C)OC2=O)cnn1C,test_scaffolds
COC(=O)c1cc(C)nc2c1c(C#N)cn2C(C)(C)C,test_scaffolds
O=C(C1CCCO1)N1C2CCC1CC(O)(c1ccco1)C2,test_scaffolds
Cc1cc(-c2cncnc2C2CCCN(Cc3ccncc3)C2)on1,test_scaffolds
Cc1cc(-c2cnc(C)nc2C2CCCN(Cc3ccncc3)C2)on1,test_scaffolds
Cc1cc(-c2cn[nH]c2C2CCCN(C(=O)C3CC3)C2)on1,test_scaffolds
O=C(c1nccs1)C1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
O=C(c1cccs1)N1CCC(c2ccnc3ncnn23)CC1,test_scaffolds
CC(C)C(=O)N1CCCC(n2nc(-c3cccs3)ccc2=O)C1,test_scaffolds
O=C(Cn1ncn2c(cc3ccsc32)c1=O)N1CCCCCC1,test_scaffolds
CCn1c2cc(C)oc2c2cnn(Cc3cccc(F)c3)c(=O)c21,test_scaffolds
O=C(C1CCCCC1)N1CCC(n2nc(C3CC3)ccc2=O)CC1,test_scaffolds
O=C(C1CC1)N1CCC2(CC1)CC(O)(c1nccs1)CO2,test_scaffolds
O=C(CN1C(=O)N2CCCN=C2c2ccc(Cl)cc21)NC1CC1,test_scaffolds
Cc1[nH]c2cc(C3CCN(C(=O)c4ccco4)CC3)nn2c(=O)c1C,test_scaffolds
Cc1cc(=O)n2nc(C3CCN(C(=O)c4ccco4)CC3)cc2[nH]1,test_scaffolds
Cc1cc(=O)n2nc(C3CCN(C(=O)c4c[nH]nc4C)CC3)cc2[nH]1,test_scaffolds
COCCNc1c(C)c(C)nc2cc(-c3ccoc3C)nn12,test_scaffolds
CCOCCCNc1c(C)c(C)nc2cc(-c3ccoc3C)nn12,test_scaffolds
CCc1c(C)nc2cc(-c3ccoc3C)nn2c1NCCOC,test_scaffolds
Cc1cc2ncc3c(n2n1)CC1CCC3N1Cc1ccc(O)cc1,test_scaffolds
Cc1cc2ncc3c(n2n1)CC1CCC3N1Cc1cccc(O)c1,test_scaffolds
Cc1cc2ncc3c(n2n1)CC1CCC3N1Cc1ccncc1,test_scaffolds
Cc1cc2ncc3c(n2n1)CC1CCC3N1Cc1ccc(F)c(F)c1,test_scaffolds
Cn1cc(CN2CCc3[nH]c4cc(C(C)(C)C)nn4c(=O)c3C2)cn1,test_scaffolds
Cc1ccc(-c2nc(N3CCCCC3)ncc2-c2cc(C)no2)cn1,test_scaffolds
O=C(c1ccco1)N1C2CCC1CC(O)(c1cccnc1F)C2,test_scaffolds
Cc1ccc(C(=O)N2C3CCC2CC(O)(c2cccnc2F)C3)o1,test_scaffolds
COCCNc1c(C)c(C)nc2cc(-c3cc(C)oc3C)nn12,test_scaffolds
Cc1cc(-c2cc3nc(C)c(C)c(NCCO)n3n2)c(C)o1,test_scaffolds
CCc1c(C)nc2cc(-c3cc(C)oc3C)nn2c1NCCO,test_scaffolds
O=C(c1ccco1)N1CCC(n2nnn(-c3cccs3)c2=O)CC1,test_scaffolds
CC(C(=O)NC1CCCCCC1)n1ccc(N)n1,test_scaffolds
Cc1cc(N)nn1CC(=O)NC1CCCCCC1,test_scaffolds
Cn1nc(N)cc1C(=O)NCCn1ccc(C2CC2)n1,test_scaffolds
Nc1cc(C(=O)NCCn2ccc(C3CC3)n2)[nH]n1,test_scaffolds
COC(=O)Cc1c[nH]c2nccc(Br)c12,test_scaffolds
O=C1NC2(CC3CCC2CC3C(=O)NC2CC2)Oc2ccccc21,test_scaffolds
Cc1cc(C)n(Cc2cc(CO)c3ccccc3n2)n1,test_scaffolds
O=c1[nH]c(-c2ccncc2)nc2c1CN(Cc1cccs1)CC2,test_scaffolds
Cc1cc(-c2cnc(N3CCNC(=O)C3)nc2-c2ccc(C)o2)on1,test_scaffolds
c1cc(-c2ccc(-c3noc(CN4CCOCC4)n3)cc2)ncn1,test_scaffolds
Cc1ccc(-c2nc(NC3CC3)ncc2-c2cnccn2)s1,test_scaffolds
NC(=O)C1CCN(c2ncc(-c3cnccn3)c(C3CC3)n2)CC1,test_scaffolds
CC1CN(c2ncc(-c3cnccn3)c(C3CC3)n2)CCC1O,test_scaffolds
Cc1cc(-c2cnc(NCc3ccccc3F)nc2C2CC2)on1,test_scaffolds
COc1ccccc1CNc1ncc(-c2cc(C)no2)c(C2CC2)n1,test_scaffolds
COc1cccc(CNc2ncc(-c3cc(C)no3)c(C3CC3)n2)c1,test_scaffolds
O=C(NCCc1cc2nc(-c3ccncc3)ccn2n1)c1cccnc1,test_scaffolds
COCCN1Cc2cc3cc4c(cc3nc2OCC1=O)OCO4,test_scaffolds
COc1ccc(Cn2cc(C(=O)NCc3cccnc3)nn2)cc1,test_scaffolds
CCC(c1ccc(F)cc1)n1cc(C(=O)NCc2cccnc2)nn1,test_scaffolds
Cc1ccc(-c2c(C)nn3c(N4CCC(O)CC4)cc(C)nc23)cc1,test_scaffolds
Cc1ccc(-c2c(C)nn3c(N(C)CCO)cc(C)nc23)cc1,test_scaffolds
COCCNc1c(C)c(C)nc2c(-c3ccccc3)c(C)nn12,test_scaffolds
Cc1nc2c(-c3ccccc3)c(C)nn2c(N2CCCC(O)C2)c1C,test_scaffolds
Cc1nc2c(-c3ccccc3)c(C)nn2c(N2CCC(O)CC2)c1C,test_scaffolds
Cc1nc2c(-c3ccccc3)c(C)nn2c(N(C)CCO)c1C,test_scaffolds
Cc1ccc(-c2c(C)nn3c(NCCO)c(C)c(C)nc23)cc1,test_scaffolds
Cc1ccc(-c2c(C)nn3c(NCCCO)c(C)c(C)nc23)cc1,test_scaffolds
Cc1ccc(-c2c(C)nn3c(N(C)CCO)c(C)c(C)nc23)cc1,test_scaffolds
COCCNc1c(C)c(C)nc2c(-c3ccc(F)cc3)c(C)nn12,test_scaffolds
Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(N(C)CCO)c1C,test_scaffolds
Cc1n[nH]cc1CN1CCCC(c2cc3ccccc3cn2)C1,test_scaffolds
CCc1cc(=O)[nH]c(N2CCN(CC(=O)N3CCOCC3)CC2)n1,test_scaffolds
Cc1nc(N2CCN(CC(=O)N3CCOCC3)CC2)[nH]c(=O)c1C,test_scaffolds
CCc1c(C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)[nH]c1=O,test_scaffolds
c1coc(CNc2c(-c3cccs3)nc3cnccn23)c1,test_scaffolds
COc1cccc(-c2nc3cnccn3c2NCc2cccs2)c1,test_scaffolds
O=C(c1ccco1)N1CCC(c2ccnc3nc4ccccc4n23)CC1,test_scaffolds
CN(C)c1ncc(-c2nc3cnccn3c2NC(C)(C)C)cn1,test_scaffolds
COc1cc2c(cc1OC)C1c3ccccc3NC(=O)N1CC2,test_scaffolds
Cc1cc(C)c2c(n1)nn1c(NCc3ccco3)cc(C)nc21,test_scaffolds
CC(C)CC(NC(=O)C1CC1)c1nc2cccnc2n1C(C)C,test_scaffolds
COc1ccc(NC(=O)Cn2nc3c(cc2=O)COC3C)cc1,test_scaffolds
CCOc1ccc(NC(=O)Cn2nc3c(cc2=O)COC3C)cc1,test_scaffolds
CC1OCc2cc(=O)n(CC(=O)Nc3cccc(Cl)c3)nc21,test_scaffolds
CC1OCc2cc(=O)n(CC(=O)Nc3ccc(Cl)cc3)nc21,test_scaffolds
Cc1c(Cl)cccc1NC(=O)Cn1nc2c(cc1=O)COC2C,test_scaffolds
CC1OCc2cc(=O)n(C(C)C(=O)Nc3ccccc3F)nc21,test_scaffolds
COc1cc2c(cc1OC)C(c1ccnn1C)N(C(=O)C1CC1)CC2,test_scaffolds
CC(=O)Nc1ccc(CN2CCOC(Cn3ccnc3)C2)cc1,test_scaffolds
Cc1cc(-c2cc3[nH]c(C)c(C)c(=O)n3n2)c(C)o1,test_scaffolds
CCc1c(C)[nH]c2cc(-c3cc(C)oc3C)nn2c1=O,test_scaffolds
Cc1noc(C)c1-c1nc(N2CCCC(C)C2)ncc1-c1ccncc1,test_scaffolds
Cc1noc(C)c1-c1nc(N2CCOCC2)ncc1-c1ccncc1,test_scaffolds
COc1cnc(C2(O)CCN(C(=O)c3ccccn3)CC2)c(OC)n1,test_scaffolds
Cc1cc(C(=O)N2C3CCC2CC(O)(c2ccnn2C)C3)on1,test_scaffolds
COCC1CN(Cc2ccncc2)CCN(C(C)=O)C1,test_scaffolds
Cc1ccc(C2(O)CCN(Cc3nccn3C)CC2)cc1,test_scaffolds
CC(C)C(=O)N1CCc2nc(N)c(C(=O)N(C)C)cc2C1,test_scaffolds
O=S(=O)(N1CCOCC1)N1CCC(Oc2cnccn2)CC1,test_scaffolds
Cc1cc(C)n(CC(=O)Nc2cnn(CC(=O)N3CCCC3)c2)n1,test_scaffolds
COc1ccc(-n2nnc(C(C)=O)c2NCC2CCCO2)cc1,test_scaffolds
CCc1nn2c(=O)c3c([nH]c2c1-c1cccs1)CCC3,test_scaffolds
O=C(Cn1nnc2ccccc21)N1CCn2cnnc2C1,test_scaffolds
Cc1nc2cccnc2n1CCNC(=O)Cc1cccs1,test_scaffolds
CCc1nc2cccnc2n1CCNC(=O)c1cccs1,test_scaffolds
Cc1occc1-c1nn(Cc2ccc3ccccc3n2)c(=O)o1,test_scaffolds
O=C(Cn1nc(-c2cc3c(s2)CCC3)oc1=O)NC1CC1,test_scaffolds
O=C(NC1(c2ccc3c(c2)OCO3)CCCC1)c1cncnc1,test_scaffolds
COc1ccc(C2(NC(=O)c3cnn(C)c3C)CCCCC2)cc1,test_scaffolds
O=C(Cn1ncc2cccn2c1=O)c1ccc2c(c1)OCCO2,test_scaffolds
O=C(c1cnn2cccnc12)N1CCC(c2ccncc2)CC1,test_scaffolds
O=C(c1cccnc1)C1CCN(C(=O)c2ccccc2F)CC1,test_scaffolds
CN(C)c1cccc(C(=O)N2CCC(C(=O)c3cccnc3)CC2)c1,test_scaffolds
COC(=O)C1CN(C(=O)c2cc[nH]n2)CC1c1ccc(F)cc1,test_scaffolds
COC(=O)C1CN(C(=O)Cc2ccccn2)CC1c1ccc(F)cc1,test_scaffolds
COc1cc(CCC(=O)N2CCCC2c2nc3ccccc3[nH]2)on1,test_scaffolds
CCn1cc(C(=O)N2CCCC2c2nc3ccccc3[nH]2)cn1,test_scaffolds
CCn1cc(C(=O)N2CCCC2c2nc3ccccc3[nH]2)c(C)n1,test_scaffolds
Cc1cc2nc(C3CCCN3C(=O)c3cc[nH]n3)[nH]c2cc1C,test_scaffolds
CCn1cc(C(=O)N2CCCCC2c2nc3ccc(C)cc3[nH]2)cn1,test_scaffolds
CCn1c2ccccc2n2c(=O)n(CC(=O)N3CCCC3)nc12,test_scaffolds
CC1CCN(C(=O)Cn2nc3oc4ccccc4n3c2=O)CC1,test_scaffolds
O=C(Cn1nc2c3ccc(Cl)cc3ncn2c1=O)NC1CC1,test_scaffolds
O=c1n(Cc2ccccn2)nc2c3ccccc3nc(C3CC3)n12,test_scaffolds
O=C1NC2(CCCN(C(=O)c3cccnc3)C2)Nc2ccccc21,test_scaffolds
Cc1n[nH]cc1C(=O)N1CCCC2(C1)NC(=O)c1ccccc1N2,test_scaffolds
O=C1NC2(CCCN(C(=O)c3cnccn3)C2)Oc2ccccc21,test_scaffolds
COc1ncccc1C1(O)CC2CCC(C1)N2C(=O)c1cccs1,test_scaffolds
O=C(Cn1ccnc1)N1CCc2nc3ccccc3c(=O)n2CC1,test_scaffolds
CNC(=O)C1(C)CCCN1C(=O)c1cccc2[nH]c(C)c(C)c12,test_scaffolds
CS(=O)(=O)N1CCCC(c2cccc(-c3ccccc3F)n2)C1,test_scaffolds
CS(=O)(=O)N1CCCC(c2cccc(-c3cccc(F)c3)n2)C1,test_scaffolds
COCC(=O)N1CCCC(c2cccc(-c3ccc(F)cc3)n2)C1,test_scaffolds
COCC(=O)N1CCCC(c2cccc(-c3ccccc3F)n2)C1,test_scaffolds
COCC(=O)N1CCCC(c2cccc(-c3cccc(Cl)c3)n2)C1,test_scaffolds
COCC(=O)N1CCCC(c2nccnc2-n2ccnc2)C1,test_scaffolds
CCc1nccn1-c1nccnc1C1CCCN(C(=O)COC)C1,test_scaffolds
COCC(=O)N1CCCC(c2nccnc2-n2ccnc2C(C)C)C1,test_scaffolds
CN(C)S(=O)(=O)N1CCCC(c2nccnc2-n2ccnc2)C1,test_scaffolds
O=C(C1CCCC1)N1CCCC(c2nccnc2-n2ccnc2)C1,test_scaffolds
CNC(=O)C1CN(C)CCN1C(=O)CCn1ncc2ccccc21,test_scaffolds
NC(=O)C1CN(Cc2ccccc2)CCN1C(=O)c1ccno1,test_scaffolds
CNC(=O)C1CN(C)CCN1C(=O)Cn1c(C)cc2ccccc21,test_scaffolds
NC(=O)C1CN(C(=O)c2ccncc2)CCN1Cc1ccccc1,test_scaffolds
CC(=O)N1CCN(Cc2ccccc2)CC1C(N)=O,test_scaffolds
CC(=O)N1CCN(Cc2ccc(F)cc2)CC1C(N)=O,test_scaffolds
COc1ccc(CN2CCN(C(C)=O)C(C(N)=O)C2)cc1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)N1CCN(C)C(C(N)=O)C1,test_scaffolds
O=C(c1ccncc1)N1CCC(Oc2cnccn2)CC1,test_scaffolds
CCC1c2ccsc2CCN1C(=O)c1cncnc1,test_scaffolds
Cc1ccc(C2(O)CCN(C(=O)c3ccn(C)n3)C2)cc1,test_scaffolds
O=C(Cc1ccccc1)N1CCC(Oc2cnccn2)CC1,test_scaffolds
Cn1cnc(S(=O)(=O)N2CCC(Oc3ccccc3F)CC2)c1,test_scaffolds
Cc1ccccc1OC1CCN(S(=O)(=O)c2cn(C)cn2)CC1,test_scaffolds
Cc1cccc(OC2CCN(S(=O)(=O)c3cn(C)cn3)CC2)c1,test_scaffolds
O=C(c1cccnc1)N1CCC(c2n[nH]c3nccnc23)CC1,test_scaffolds
COCC(=O)N1CCCC(c2cc3cccnc3[nH]2)C1,test_scaffolds
Cn1cc(C(=O)N2CCCC(c3cnccn3)C2)cn1,test_scaffolds
CC(C)CN1CCNC(=O)C1Cc1cccc(-c2ccncc2)c1,test_scaffolds
O=C1NCCNC1Cc1cccc(-c2ccncc2)c1,test_scaffolds
CC(=O)N1CCn2c(nnc2C2CCCN2C(C)=O)C1,test_scaffolds
COCC(=O)N1CCC(c2ccc3c(N)n[nH]c3n2)CC1,test_scaffolds
CC(=O)N1CCCC(c2ccc(-c3ccc(N)nc3)cn2)C1,test_scaffolds
Nc1ncc(-c2ccc(F)cc2)c(C2CCCN2Cc2cccnc2)n1,test_scaffolds
CC(=O)N1CCC(c2ccnc(Nc3cncnc3)n2)CC1,test_scaffolds
c1cnc(N2CCC(Cc3cccc(Nc4cnccn4)n3)CC2)nc1,test_scaffolds
O=C(c1cc[nH]n1)N1CCC(c2cc(Nc3ccccn3)n[nH]2)CC1,test_scaffolds
O=C(c1ccccc1)N1CCC(c2cncc(-n3ccnc3)n2)CC1,test_scaffolds
c1cc(C2CCCN2Cc2ccncc2)nc(-n2ccnc2)c1,test_scaffolds
CCc1nccn1-c1cccc(C2CCCN2Cc2ccncc2)n1,test_scaffolds
c1ccc(-c2nccc(C3CCCN3c3cnccn3)n2)nc1,test_scaffolds
CC1(C(=O)NC2CCCC2)CN(c2ncccn2)CCO1,test_scaffolds
Nc1nccc(C2CCCN(C(=O)C(N)c3ccccc3)C2)n1,test_scaffolds
Cc1nccc(C2CCCN(S(=O)(=O)c3cccnc3)C2)n1,test_scaffolds
Cc1cc(N2CCC(c3cc4cccnc4[nH]3)CC2)ncn1,test_scaffolds
Cc1nc(-c2cncnc2C2CCCN(Cc3cccnc3)C2)no1,test_scaffolds
Cn1nc(C2CCN(c3ccccc3)CC2)c2nccnc21,test_scaffolds
FC(F)(F)c1cc(C2CCN(c3ncccn3)CC2)n[nH]1,test_scaffolds
FC(F)(F)c1cc(C2CCN(c3cnccn3)CC2)n[nH]1,test_scaffolds
CS(=O)(=O)c1c[nH]nc1C1CCN(c2ncccn2)CC1,test_scaffolds
CS(=O)(=O)c1c[nH]nc1C1CCN(c2cnccn2)CC1,test_scaffolds
Cc1cc(C2CCN(c3ncccn3)CC2)ccn1,test_scaffolds
Cc1cc(=O)[nH]c(C2CCCN(C(=O)C3CCC3)C2)n1,test_scaffolds
Cc1nc(C2CCCN2c2ncccn2)cc(=O)[nH]1,test_scaffolds
CNC(=O)c1cnn(CC2CCN(C(C)=O)CC2)c1,test_scaffolds
CN(C)c1cc(CC2CCN(c3cnccn3)CC2)ncn1,test_scaffolds
Cc1cc(C)nc(CC2CCCN(c3cnccn3)C2)n1,test_scaffolds
CC(=O)N1CCC(Cn2cc(C(=O)N(C)C)cn2)CC1,test_scaffolds
CN(C)C(=O)c1cnn(CC2CCN(S(C)(=O)=O)CC2)c1,test_scaffolds
COc1cccc(N2CCOC(C(=O)NC3CCCC3)C2)c1,test_scaffolds
Cc1cc(C)nc(N2CCOC(C)(C(=O)NC3CCCC3)C2)n1,test_scaffolds
CC(=O)N1CCC(Cn2cc(C(N)=O)cn2)CC1,test_scaffolds
COCC(=O)N1CCC(c2nc(C)cs2)CC1,test_scaffolds
c1cnc(N2CCC(Cc3nccs3)CC2)nc1,test_scaffolds
CC(=O)N1CCCC(c2cccc(-c3ccccc3C)n2)C1,test_scaffolds
CC(=O)N1CCCC(c2cccc(-c3cccc(C)c3)n2)C1,test_scaffolds
CC(=O)N1CCCC(c2cccc(-c3ccc(F)cc3)n2)C1,test_scaffolds
CC(=O)N1CCCC(c2cccc(-c3ccccc3F)n2)C1,test_scaffolds
COc1cccc(-c2cccc(C3CCCN(C(C)=O)C3)n2)c1,test_scaffolds
COc1ccc(-c2cccc(C3CCCN(C(C)=O)C3)n2)cc1,test_scaffolds
CC(=O)N1CCCC(c2cccc(-c3ccccc3Cl)n2)C1,test_scaffolds
CS(=O)(=O)N1CCCC(c2cccc(-c3ccc(F)cc3)n2)C1,test_scaffolds
COc1cccc(-c2cccc(C3CCCN(S(C)(=O)=O)C3)n2)c1,test_scaffolds
COc1ccc(-c2cccc(C3CCCN(S(C)(=O)=O)C3)n2)cc1,test_scaffolds
CC(=O)N1CCCC1c1nccnc1Cc1ccccc1,test_scaffolds
CC(=O)N1CCCC1c1nccnc1Cc1ccccc1F,test_scaffolds
CC(=O)N1CCCC(c2nccnc2-n2ccnc2)C1,test_scaffolds
Cc1ccccc1-c1cncc(C2CCN(C(=O)c3cc[nH]n3)CC2)n1,test_scaffolds
Cc1cc(Nc2cnccn2)nc(C2CCCN(c3ccncn3)C2)n1,test_scaffolds
CC(=O)N1CCCC(c2cc(Nc3cnccn3)nc(C)n2)C1,test_scaffolds
COCC(=O)N1CCCC(c2cc(Nc3cnccn3)nc(C)n2)C1,test_scaffolds
Cc1nc(Nc2ncccn2)cc(C2CCCN2c2ncccn2)n1,test_scaffolds
Cc1nc(Nc2cnccn2)cc(C2CCCN2c2ncccn2)n1,test_scaffolds
CN(C)C(=O)CCc1cncc(C2CCCN2Cc2ccccn2)n1,test_scaffolds
NC(=O)CCc1cccc(C2CCN(C(=O)c3cccnc3)CC2)n1,test_scaffolds
NC(=O)CCc1cccc(C2CCCN2C(=O)c2cnccn2)n1,test_scaffolds
CC(=O)N1CCCC(Cc2cnc(C(=O)N3CCCC3)cn2)C1,test_scaffolds
CC(=O)N1CCCC(c2cncc(CCC(=O)Nc3cn[nH]c3)n2)C1,test_scaffolds
Cc1cc(Cc2ccccc2)nc(C2CCCN2S(C)(=O)=O)n1,test_scaffolds
CC(=O)N1CCC(Cc2ccc(-n3ccnc3)nn2)CC1,test_scaffolds
CC(=O)N1CCC(Cc2ccc(-c3ccccc3)nn2)CC1,test_scaffolds
CC(=O)N1CCC(Cc2ccc(-c3ccc(F)cc3)nn2)CC1,test_scaffolds
CC(=O)N1CCC(Cc2ccc(-c3ccccc3F)nn2)CC1,test_scaffolds
COc1ccccc1-c1ccc(CC2CCCN(C(C)=O)C2)cn1,test_scaffolds
COc1ccc(-c2ccc(CC3CCN(C(C)=O)CC3)nn2)cc1,test_scaffolds
COc1ccc(-c2ccc(CC3CCCN(C(C)=O)C3)cn2)cc1,test_scaffolds
COCCC(=O)N1CCC(c2nc(C)cs2)CC1,test_scaffolds
COCCC(=O)N1CCC(c2cc(=O)n(C)[nH]2)C1,test_scaffolds
NC(=O)c1cncnc1C1CCCN(C(=O)C2CC2)C1,test_scaffolds
COc1ccc(Oc2nccnc2C2CCCN(C(C)=O)C2)cc1,test_scaffolds
CC(=O)N1CCCC(c2nccnc2Oc2ccccc2)C1,test_scaffolds
COc1cccc(Oc2nccnc2C2CCCN(C(C)=O)C2)c1,test_scaffolds
COc1ccccc1Oc1nccnc1C1CCCN(C(C)=O)C1,test_scaffolds
CC(=O)N1CCCC(c2nccnc2Oc2ccccc2F)C1,test_scaffolds
CC(=O)N1CCCC(c2nccnc2Oc2ccc(F)cc2)C1,test_scaffolds
CC(=O)N1CCCC(c2nccnc2Oc2cccc(F)c2)C1,test_scaffolds
CC(=O)N1CCCC(c2nccnc2Oc2ccc(C(N)=O)cc2)C1,test_scaffolds
CC(=O)N1CCCC(c2nccnc2Oc2ccccc2C)C1,test_scaffolds
CC(=O)N1CCCC(c2nccnc2Oc2cccc(C)c2)C1,test_scaffolds
CC(=O)N1CCCC(c2nccnc2Oc2ccc(Cl)cc2)C1,test_scaffolds
CC(=O)N1CCCC(c2nccnc2Oc2ccc(C)cc2)C1,test_scaffolds
c1ccc(Oc2cncc(C3CCCN3Cc3ccncc3)n2)cc1,test_scaffolds
CC(C)C(=O)N1CCCC(c2nccnc2Oc2ccccc2)C1,test_scaffolds
Cc1cccc(Oc2nccnc2C2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
CCS(=O)(=O)N1CCCC(c2nccnc2Oc2ccccc2)C1,test_scaffolds
Cc1cc(Oc2ccccc2)nc(C2CCCN(C(=O)C3CC3)C2)n1,test_scaffolds
Cc1ncccc1Oc1cncc(C2CCCN2C(=O)C2CC2)n1,test_scaffolds
CCC(=O)N1CCCC(c2nccnc2Oc2ccc(OC)cc2)C1,test_scaffolds
CCC(=O)N1CCCC(c2nccnc2Oc2ccccc2)C1,test_scaffolds
CCC(=O)N1CCCC(c2nccnc2Oc2cccc(OC)c2)C1,test_scaffolds
CCC(=O)N1CCCC(c2nccnc2Oc2ccccc2OC)C1,test_scaffolds
CCC(=O)N1CCCC(c2nccnc2Oc2ccccc2F)C1,test_scaffolds
CCC(=O)N1CCCC(c2nccnc2Oc2ccc(F)cc2)C1,test_scaffolds
CCC(=O)N1CCCC(c2nccnc2Oc2cccc(F)c2)C1,test_scaffolds
COCC(=O)N1CCCC(c2nccnc2Oc2ccccc2)C1,test_scaffolds
COCC(=O)N1CCCC(c2nccnc2Oc2ccccc2F)C1,test_scaffolds
COCC(=O)N1CCCC(c2nccnc2Oc2ccc(F)cc2)C1,test_scaffolds
COCC(=O)N1CCCC(c2nccnc2Oc2cccc(F)c2)C1,test_scaffolds
COCC(=O)N1CCCC(c2nccnc2Oc2ccccc2C)C1,test_scaffolds
COCC(=O)N1CCCC(c2nccnc2Oc2cccc(C)c2)C1,test_scaffolds
COCC(=O)N1CCCC(c2nccnc2Oc2ccc(C)cc2)C1,test_scaffolds
c1cnc(N2CCCC(c3nccnc3Oc3cccnc3)C2)nc1,test_scaffolds
Cc1ncccc1Oc1nccnc1C1CCCN(c2ncccn2)C1,test_scaffolds
c1ccc(Nc2cnc(C3CCCN(c4ncccn4)C3)cn2)nc1,test_scaffolds
Cc1cccc(Nc2cnc(C3CCCN(c4ncccn4)C3)cn2)n1,test_scaffolds
Cc1cc(N2CCCC(c3cnc(Nc4ccccn4)cn3)C2)ncn1,test_scaffolds
CC(=O)N1CCC(c2csc(Nc3ncccn3)n2)CC1,test_scaffolds
CC(=O)N1CCCC(Cc2cccc(Nc3ccccn3)n2)C1,test_scaffolds
Cc1nc(Nc2cnccn2)cc(C2CCCN(C(=O)C(C)C)C2)n1,test_scaffolds
CC(C)CC(=O)N1CCC(c2csc(Nc3ncccn3)n2)CC1,test_scaffolds
CCC(=O)N1CCCC(c2cc(Nc3cnccn3)nc(C)n2)C1,test_scaffolds
CCC(=O)N1CCC(c2csc(Nc3ncccn3)n2)CC1,test_scaffolds
CCC(=O)N1CCCC(Cc2cccc(Nc3ccccn3)n2)C1,test_scaffolds
COCC(=O)N1CCC(c2csc(Nc3ncccn3)n2)CC1,test_scaffolds
CC(=O)Nc1cnn(CC2CCN(S(C)(=O)=O)CC2)c1,test_scaffolds
Cc1cncnc1C1CCCN(C(=O)Cc2ccccc2)C1,test_scaffolds
O=C(Cc1ccccc1)N1CCC(Cc2cnccn2)CC1,test_scaffolds
O=C(Cc1ccccc1)N1CCCC(c2ccncn2)C1,test_scaffolds
Nc1nccc(C2CCCN(C(=O)Cc3ccccc3)C2)n1,test_scaffolds
Nc1nccc(C2CCCN2C(=O)Cc2ccccc2)n1,test_scaffolds
Cc1noc(C2(C)CCN(C(=O)Cc3ccccc3)CC2)n1,test_scaffolds
Cc1csc(C2CCCN(C(=O)c3cccnc3)C2)n1,test_scaffolds
O=C(c1cccnc1)N1CCC(c2ccccn2)CC1,test_scaffolds
Cc1cccc(C2CCN(C(=O)c3cccnc3)CC2)n1,test_scaffolds
O=C(c1cccnc1)N1CCC(Cc2ccccn2)CC1,test_scaffolds
Cc1c[nH]nc1C1CCCN1C(=O)c1ccncc1,test_scaffolds
Cc1nc(C2CCN(C(=O)c3ccncc3)CC2)no1,test_scaffolds
COCc1nc(C2CCN(C(=O)c3ccncc3)CC2)no1,test_scaffolds
O=C(c1cnccn1)N1CCCC(c2cnccn2)C1,test_scaffolds
Cn1nc(C2CCN(C(=O)c3cnccn3)C2)cc1CCO,test_scaffolds
Cc1ccc(C2CCCN(S(=O)(=O)N3CCOCC3)C2)nc1,test_scaffolds
O=S(=O)(N1CCOCC1)N1CCC(c2cnccn2)CC1,test_scaffolds
O=S(=O)(N1CCOCC1)N1CCC(c2ccccn2)CC1,test_scaffolds
Cc1cccc(C2CCN(S(=O)(=O)N3CCOCC3)CC2)n1,test_scaffolds
Cc1noc(C2CCCN(S(=O)(=O)N3CCOCC3)C2)n1,test_scaffolds
O=S(=O)(N1CCOCC1)N1CCCC(c2ccccn2)C1,test_scaffolds
Cc1cccc(C2CCCN(S(=O)(=O)N3CCOCC3)C2)n1,test_scaffolds
COCCn1cnnc1C1CCN(c2ncccn2)CC1,test_scaffolds
Cc1cc(C)nc(N2CCC(c3n[nH]cc3C)CC2)n1,test_scaffolds
Cc1cc(C)nc(N2CCC(c3ccncc3)CC2)n1,test_scaffolds
Cc1cc(C)nc(N2CCC(c3nncn3C)CC2)n1,test_scaffolds
Cc1cc(N2CCCC(c3n[nH]c4ncccc34)C2)ncn1,test_scaffolds
Cc1cc(N2CC(c3nn(C)c4ncccc34)C2)ncn1,test_scaffolds
O=C(c1cscn1)N1CCCC(c2cnccn2)C1,test_scaffolds
Cc1noc(C2CCN(C(=O)c3cscn3)CC2)n1,test_scaffolds
Cc1cncnc1C1CCCN(C(=O)c2ccn(C)n2)C1,test_scaffolds
Cn1ccc(C(=O)N2CCC(Cc3nccs3)CC2)n1,test_scaffolds
Cn1ccc(C(=O)N2CCCC(c3ccncn3)C2)n1,test_scaffolds
Cn1ccc(C(=O)N2CCCC2c2ccnc(N)n2)n1,test_scaffolds
Cc1nc(C2CCCN2C(=O)c2cnn(C)c2)cc(=O)[nH]1,test_scaffolds
Cc1nc(C2CCCN2S(=O)(=O)c2cn(C)cn2)cc(=O)[nH]1,test_scaffolds
Cc1nccc(C2CCCN2S(=O)(=O)c2c(C)n[nH]c2C)n1,test_scaffolds
Cc1nccc(C2CCCN2S(=O)(=O)c2cn[nH]c2)n1,test_scaffolds
CN(C)c1nccc(C2CCCN2S(=O)(=O)c2cn[nH]c2)n1,test_scaffolds
Cc1nc(C(=O)N2CCCC(Cc3cnccn3)C2)co1,test_scaffolds
Cc1nccc(C2CCN(C(=O)c3cnco3)CC2)n1,test_scaffolds
CC(=O)N1CCCC(Cc2cncc(N3CCCC3)n2)CC1,test_scaffolds
CC(=O)N1CCC(Cc2cnc(N3CCCC3)cn2)CC1,test_scaffolds
Cc1nc(C2CCCN(S(C)(=O)=O)C2)cc(N2CCCC2)n1,test_scaffolds
CC(=O)N1CCCC(Cc2cncc(-n3ccnc3)c2)C1,test_scaffolds
CC(=O)N1CCCCC1CCc1cc(-n2ccnc2)ncn1,test_scaffolds
CC(=O)N1CCCC1c1nc(C)cc(N2CCC(O)CC2)n1,test_scaffolds
CS(=O)(=O)N1CCCC1c1cccc(N2CCC(O)CC2)n1,test_scaffolds
Cc1cc(N2CCC(O)CC2)nc(C2CN(S(C)(=O)=O)C2)n1,test_scaffolds
CC(C)Nc1cnc(CC2CCN(S(C)(=O)=O)CC2)cn1,test_scaffolds
Cc1cc(N2CCCC(O)C2)nc(C2CN(S(C)(=O)=O)C2)n1,test_scaffolds
CC(=O)N1CCC(Cc2cnc(-c3cccnc3)cn2)CC1,test_scaffolds
CC(=O)N1CCCC1CCc1cc(-c2cccnc2)ncn1,test_scaffolds
CS(=O)(=O)N1CCCC(c2ccc(-c3cccnc3)cn2)C1,test_scaffolds
CC(=O)N1CCC(Cc2ccc(-c3cncnc3)nn2)CC1,test_scaffolds
CC(=O)N1CCCC(Cc2cncc(-c3cncnc3)c2)C1,test_scaffolds
CC(=O)N1CCCC(c2cc(-c3cncnc3)nc(C)n2)C1,test_scaffolds
CC(=O)N1CCC(c2cncc(NC3CCOCC3)n2)CC1,test_scaffolds
CC(=O)N1CCC(c2cnc(NCC3(C)COC3)cn2)CC1,test_scaffolds
CC(=O)N1CCCC(c2cccc(-c3ccc(F)c(F)c3)n2)C1,test_scaffolds
CC(=O)N1CCC(Cc2ccc(-c3ccc(F)c(F)c3)nn2)CC1,test_scaffolds
CC(=O)N1CCC(Cc2ccnc(-c3ccc(N)nc3)c2)CC1,test_scaffolds
CS(=O)(=O)N1CCC(Cc2ccnc(-c3ccc(N)nc3)c2)CC1,test_scaffolds
c1cnc(N2CCCC2c2cncc(CN3CCOCC3)n2)nc1,test_scaffolds
Cc1nc(NCc2cccnc2)cc(C2COCCN2)n1,test_scaffolds
CS(=O)(=O)N1CCC(Cc2ccc(-c3cccnc3)nn2)C1,test_scaffolds
O=C(CC1CCN(c2ncccn2)CC1)NC1CCCCC1,test_scaffolds
O=C(Nc1ccc(F)cc1)C1CCN(c2ncccn2)C1,test_scaffolds
O=C(CC1CCN(c2cccnn2)CC1)Nc1nccs1,test_scaffolds
CC(=O)N1CCN(C(=O)C2CCN(c3ncccn3)C2)CC1,test_scaffolds
O=C(NCCc1ccccn1)C1CCN(c2cccnn2)C1,test_scaffolds
Cc1cccc(N2CCOC(C(=O)Nc3nncs3)C2)c1,test_scaffolds
O=C(Nc1nncs1)C1CN(c2cccc(F)c2)CCO1,test_scaffolds
O=C(NCCc1ccncc1)C1CCN(c2ncccn2)C1,test_scaffolds
Cc1cc(C2CCCN(C(=O)c3cnn(C)c3)C2)ccn1,test_scaffolds
CC(=O)N1CCCC1c1cnc(CCC(=O)Nc2cccnc2)cn1,test_scaffolds
Cc1nc(CCC(N)=O)cc(C2CCCN2C(=O)c2ccccc2)n1,test_scaffolds
CC(=O)N1CCNC(C(=O)N2CCC(c3nccc(C)n3)CC2)C1,test_scaffolds
CC(=O)N1CCNC(C(=O)N2CCC(Cc3cccnc3)CC2)C1,test_scaffolds
CC(=O)N1CCN(C)C(C(=O)N2CCC(Cc3cccnc3)CC2)C1,test_scaffolds
Nc1nccc(C2CCCN2S(=O)(=O)c2cn[nH]c2)n1,test_scaffolds
Cc1cc(=O)cc(C2CCCN2S(=O)(=O)c2c(C)noc2C)[nH]1,test_scaffolds
Cc1nccc(N2CCCC2c2csc(Nc3cnccn3)n2)n1,test_scaffolds
O=C(c1cscn1)N1CCC(Cc2cccc3ncccc23)C1,test_scaffolds
O=C(c1cncs1)N1CCC(Cc2cnc3[nH]ccc3c2)C1,test_scaffolds
Cn1cnc(S(=O)(=O)N2CCC(Cc3cnc4[nH]ccc4c3)C2)c1,test_scaffolds
CC(C)N1CCN(Cc2ccccc2)CC1C(N)=O,test_scaffolds
CNC(=O)C1CN(Cc2ccccc2)CCN1C(C)C,test_scaffolds
CNC(=O)C1CN(C(C)C)CCN1Cc1ccccc1,test_scaffolds
NC(=O)C1CN(Cc2ccccc2)CCN1CCO,test_scaffolds
CNC(=O)C1CN(CC(N)=O)CCN1Cc1ccccc1,test_scaffolds
CNC(=O)C1CN(C(C)C)CCN1Cc1ccncc1,test_scaffolds
CN1CCN(Cc2ccncc2)C(C(=O)N(C)C)C1,test_scaffolds
CC(C)N1CCN(Cc2ccncc2)CC1C(N)=O,test_scaffolds
CNC(=O)C1CN(Cc2ccncc2)CCN1C(C)C,test_scaffolds
CN(C)C(=O)C1CN(Cc2ccncc2)CCN1C,test_scaffolds
c1ccc(Nc2n[nH]c3c2CN(Cc2cccnc2)CC3)cc1,test_scaffolds
CNC(=O)C1CN(C(C)C)CCN1Cc1cnn(C)c1,test_scaffolds
CC(C)N1CCN(Cc2cnn(C)c2)CC1C(N)=O,test_scaffolds
CN(C)C(=O)C1CN(Cc2cnn(C)c2)CCN1C,test_scaffolds
CC(=O)Nc1cnn(CC2CCN(C(C)=O)CC2)c1,test_scaffolds
CC(=O)Nc1nc(C2CN(C(=O)C3CCC3)C2)cs1,test_scaffolds
CN(C)c1ccc(C2CCN(C(=O)c3cccnc3)CC2)nc1,test_scaffolds
CCCC1c2cccn2CCN1C(=O)c1cnccn1,test_scaffolds
CC(C)C1c2cccn2CCN1C(=O)c1cnccn1,test_scaffolds
Cc1cc(C)nc(N2CCN(C(=O)c3cnccn3)CC2)n1,test_scaffolds
O=C(c1cnccn1)N1CCC(c2n[nH]c3ncccc23)CC1,test_scaffolds
O=C1CCCN1CC1CCCN(C(=O)c2cncnc2)C1,test_scaffolds
O=C(c1cnco1)N1CCC(CCc2ccccc2)CC1,test_scaffolds
Cc1cc(C2CCCN(C(=O)c3cnco3)C2)ccn1,test_scaffolds
Cc1cc(=O)[nH]c(C2CCN(C(=O)c3cncs3)CC2)n1,test_scaffolds
Cc1cc(=O)[nH]c(C2CCCN(C(=O)c3cncs3)C2)n1,test_scaffolds
Cn1nc(C2CCN(C(=O)c3cncs3)C2)cc1CCO,test_scaffolds
CCCC1c2cccn2CCN1C(=O)c1ccn(C)n1,test_scaffolds
CC(C)C1c2cccn2CCN1C(=O)c1ccn(C)n1,test_scaffolds
Cn1cc(C(=O)N2CCCC(c3ccncc3)C2)cn1,test_scaffolds
Cn1cc(C(=O)N2CCC(Cc3cncc4ccccc34)C2)cn1,test_scaffolds
Cc1nc(C(=O)N2CCC(CCc3ccccc3)CC2)co1,test_scaffolds
Cc1nc(C(=O)N2CCC(Cc3cncc4ccccc34)C2)co1,test_scaffolds
Cc1cc(C2CCN(C(=O)c3cscn3)CC2)ccn1,test_scaffolds
CC(=O)Nc1nc(C2CCCN(C(=O)c3cscn3)C2)cs1,test_scaffolds
Cc1nc(C2CCN(C(=O)Cc3ccccc3)CC2)cc(=O)[nH]1,test_scaffolds
CC(=O)Nc1nc(C2CN(S(=O)(=O)N(C)C)C2)cs1,test_scaffolds
O=S(=O)(c1cn[nH]c1)N1CCCC(c2nc3ccccc3[nH]2)C1,test_scaffolds
Cc1nc(C2CCCN(S(=O)(=O)c3cccnc3)C2)cc(=O)[nH]1,test_scaffolds
CNc1cncc(C2CCN(S(=O)(=O)c3cccnc3)CC2)n1,test_scaffolds
CCCC1c2cccn2CCN1S(=O)(=O)c1cn(C)cn1,test_scaffolds
CC(C)C1c2cccn2CCN1S(=O)(=O)c1cn(C)cn1,test_scaffolds
CCC1c2cccn2CCN1S(=O)(=O)c1cn(C)cn1,test_scaffolds
CNc1nccnc1C1CCN(S(=O)(=O)N2CCOCC2)CC1,test_scaffolds
CNc1cccc(C2CCCN(S(=O)(=O)N3CCOCC3)C2)n1,test_scaffolds
c1cnc(Nc2nccnc2C2CCCN(c3cnccn3)C2)cn1,test_scaffolds
FC(F)(F)c1cc(C2CCN(c3cnccn3)CC2)n2ccnc2n1,test_scaffolds
c1cnc(N2CCC(c3nccnc3Nc3cnccn3)CC2)nc1,test_scaffolds
CCn1c(SC)nnc1C1CCN(c2ncccn2)CC1,test_scaffolds
Cc1cc(N2CCOC(c3cc(=O)n(C)[nH]3)C2)ncn1,test_scaffolds
COc1ccccc1C1CN(C(C)=O)CCN1c1cc(C)ncn1,test_scaffolds
COc1ccccc1C1CN(C(C)=O)CCN1c1ccnc(C)n1,test_scaffolds
Cc1ccc(N2CCC(c3ccncc3)CC2)nn1,test_scaffolds
Cc1cc(C)nc(N2CCCC(c3ccncc3)C2)n1,test_scaffolds
CCn1c(SC)nnc1C1CCN(c2nc(C)cc(C)n2)CC1,test_scaffolds
CC(=O)Nc1nc(C2CCCCN2c2nc(C)cc(C)n2)cs1,test_scaffolds
CCn1ccc(C(=O)N2CCCC2c2[nH]ncc2C(=O)NC)n1,test_scaffolds
Cc1cnccc1C(=O)N1CCCC1c1cc[nH]n1,test_scaffolds
Cn1cccc1CN1CCCC(c2cnccn2)C1,test_scaffolds
c1ccc2c(CN3CCCC(c4cnccn4)C3)c[nH]c2c1,test_scaffolds
Cc1cncc(C2CCCN(Cc3c(C)nc4sccn34)C2)n1,test_scaffolds
CC(=O)N1CCCC(Cc2cncc(C(=O)NC3CC3)c2)C1,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
CCn1cc(C(=O)N2CCCC(c3ccn[nH]3)C2)cn1,test_scaffolds
CCn1cc(C(=O)N2CCCC(c3ccn[nH]3)C2)c(C)n1,test_scaffolds
Cc1cc(C)n(CC(=O)N2CCCC(c3ccn[nH]3)C2)n1,test_scaffolds
CS(=O)(=O)N1CCCC(c2cc3cccnc3[nH]2)C1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCC(c3nc(C)cc(C)n3)C2)cc1,test_scaffolds
Cc1cc(C)nc(C2CCN(C(=O)CCC3CCCC3)C2)n1,test_scaffolds
Cc1cc(C)nc(C2CCN(C(=O)c3ccc4c(c3)OCO4)C2)n1,test_scaffolds
Cc1cc(C)nc(C2CCN(C(=O)c3cccc4ncccc34)C2)n1,test_scaffolds
Cc1ccc2c(CC(=O)N3CCC(c4nc(C)cc(C)n4)C3)coc2c1,test_scaffolds
Cc1cc(C)nc(C2CCN(C(=O)CCc3cccnc3)C2)n1,test_scaffolds
Cc1cc(C)nc(C2CCN(Cc3c(C)nc4sccn34)C2)n1,test_scaffolds
O=S(=O)(N1CCOCC1)N1CCCCC1Cc1ccccc1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)c2cscn2)C1,test_scaffolds
CC(=O)N1CCCCC1c1ccc(Nc2cnccn2)nc1,test_scaffolds
CS(=O)(=O)N1CCCCC1c1ccc(Nc2cnccn2)nc1,test_scaffolds
CN1CCn2c(nnc2C2CCN(C(=O)C3CCCC3)CC2)C1,test_scaffolds
Cc1nc(=O)c2c([nH]1)CC1CCC(C2)N1Cc1csc(C)c1,test_scaffolds
Cc1cnc(N)c(C(=O)C2CCN(C(=O)c3ccccc3F)CC2)c1,test_scaffolds
Cc1cnc(N)c(C(=O)C2CCN(C(=O)C3CCC3)CC2)c1,test_scaffolds
CN(C(=O)c1ccccn1)c1nnc(C2CCOC2)s1,test_scaffolds
Cc1cc(NCCCO)n2nc(C)c(-c3ccccc3)c2n1,test_scaffolds
CCc1cc(=O)[nH]c(N2CCN(S(C)(=O)=O)CC2)n1,test_scaffolds
Cc1nc(N2CCN(S(C)(=O)=O)CC2)[nH]c(=O)c1C,test_scaffolds
CC(C)CC(NC(=O)C1CC1)c1nc2cccnc2n1C,test_scaffolds
Cc1ccc(Cn2nnc3c(NC4CC4)nc(C)nc32)cc1,test_scaffolds
Cc1nc2cccnc2n1CCNC(=O)c1cccs1,test_scaffolds
Cc1cc(C)c2c(NCc3cnn(C)c3C)n[nH]c2n1,test_scaffolds
Cn1ncc2c1CC(C)(C)CC2NC(=O)Cc1ccccc1,test_scaffolds
CCN(CC)S(=O)(=O)N1CCCC1c1nnc2n1CCN(C)C2,test_scaffolds
CN1CCn2c(nnc2C2CCCN2C(=O)COc2ccccc2)C1,test_scaffolds
Nc1n[nH]c2nc(C3CCN(C(=O)CO)CC3)ccc12,test_scaffolds
CC(=O)N1CCCC(c2cccc(Nc3cccc(C)n3)n2)C1,test_scaffolds
Cc1cccc(Nc2cccc(C3CCCN(S(C)(=O)=O)C3)n2)n1,test_scaffolds
COCC(=O)N1CCCC(c2cccc(Nc3cccc(C)n3)n2)C1,test_scaffolds
Cc1cc(C)nc(Nc2cncc(C3CCCN3c3ncccn3)n2)n1,test_scaffolds
O=C(C1CCC1)N1CCCC(c2ccnc(Nc3cnccn3)n2)C1,test_scaffolds
Cc1cnn(CC(=O)N2CCOC(C)(C(N)=O)C2)c1,test_scaffolds
CC1(C(N)=O)CN(C(=O)Cn2cccn2)CCO1,test_scaffolds
CN1CCOC(C)(C(=O)N2CCC3(CCCCC3)C2)C1,test_scaffolds
O=C(Cc1ccccc1)N1CCCC1c1cncc(-n2ccnc2)n1,test_scaffolds
Cc1nccn1-c1cncc(C2CCCN2C(=O)Cc2ccccc2)n1,test_scaffolds
Cc1nccn1-c1cncc(C2CCCN2C(=O)Cc2ccncc2)n1,test_scaffolds
Cc1nccn1-c1cccc(C2CCCN2Cc2cccnc2)n1,test_scaffolds
CC(=O)N1CCOC(c2cncc(CCC(N)=O)n2)C1,test_scaffolds
CC(=O)N1CCOC(c2cncc(CCC(=O)N(C)C)n2)C1,test_scaffolds
CCc1nccn1-c1cccc(C2CCCN2Cc2cccnc2)n1,test_scaffolds
CC(C)c1nccn1-c1cccc(C2CCCN2Cc2cccnc2)n1,test_scaffolds
CN1CCOC(c2cncc(CCC(N)=O)n2)C1,test_scaffolds
CN1CCOC(c2cncc(CCC(=O)N(C)C)n2)C1,test_scaffolds
O=C(NC1CCCC1)C1CN(c2ncccn2)CCO1,test_scaffolds
CN1CCOC(C)(C(=O)Nc2nc(C(C)(C)C)cs2)C1,test_scaffolds
O=C(NC1CCC1)C1CN(c2ncccn2)CCO1,test_scaffolds
Cc1nc(NC(=O)C2(C)CN(C)CCO2)sc1C,test_scaffolds
CN1CCOC(C)(C(=O)N2CCN(c3nccs3)CC2)C1,test_scaffolds
Cc1cc(C)nc(CNC(=O)C2(C)CN(C)CCO2)n1,test_scaffolds
CC1(C(N)=O)CN(Cc2cccc3ccccc23)CCO1,test_scaffolds
CC1(C(N)=O)CN(S(=O)(=O)N2CCOCC2)CCO1,test_scaffolds
CC1(C(N)=O)CN(C(=O)C2(c3ccccc3)CC2)CCO1,test_scaffolds
CC(=O)NCc1cncc(C2CCCN2C(=O)C2CCCC2)n1,test_scaffolds
CNC(=O)C1(C)CN(c2cc(C)ncn2)CCO1,test_scaffolds
Cc1cc(N2CCOC(C)(C(=O)N(C)C)C2)ncn1,test_scaffolds
CC1(C(N)=O)CN(C(=O)CN2CCOCC2)CCO1,test_scaffolds
CC(=O)N1CCC(C(=O)N2CCOC(C)(C(N)=O)C2)CC1,test_scaffolds
CNC(=O)C1(C)CN(C(=O)C2CCN(C(C)=O)CC2)CCO1,test_scaffolds
CNC(=O)C1(C)CN(c2ccnc(C)n2)CCO1,test_scaffolds
Cc1nccc(N2CCOC(C)(C(=O)N(C)C)C2)n1,test_scaffolds
CC(C)n1nccc1C(=O)N1CCOC(C)(C(N)=O)C1,test_scaffolds
Cc1cc(C)n(CCCC(=O)N2CCOC(C)(C(N)=O)C2)n1,test_scaffolds
Cc1nccc(CN2CCOC(C)(C(N)=O)C2)n1,test_scaffolds
CNC(=O)C1(C)CN(Cc2ccnc(C)n2)CCO1,test_scaffolds
Cc1nccc(CN2CCOC(C)(C(=O)N(C)C)C2)n1,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCOC(C)(C(N)=O)C2)n(C)n1,test_scaffolds
CC1(C(N)=O)CN(C(=O)Cn2cc(Cl)cn2)CCO1,test_scaffolds
CC1(C(N)=O)CN(C(=O)c2cc3c([nH]c2=O)CCC3)CCO1,test_scaffolds
CC1(C(=O)N2CCOCC2)CN(CC2CCOCC2)CCO1,test_scaffolds
COc1ccc(CN2CCOC(C)(C(N)=O)C2)c2ccccc12,test_scaffolds
CNC(=O)C1(C)CN(Cc2ccc(OC)c3ccccc23)CCO1,test_scaffolds
CC1(C(N)=O)CN(Cc2cnc(-c3ccccc3)nc2)CCO1,test_scaffolds
CNC(=O)C1(C)CN(Cc2cnc(-c3ccccc3)nc2)CCO1,test_scaffolds
CN(C)C(=O)C1(C)CN(Cc2cnc(-c3ccccc3)nc2)CCO1,test_scaffolds
CC1(C(N)=O)CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCO1,test_scaffolds
CC(=O)N1CCCCC1c1cc(C(=O)N(C)C)[nH]n1,test_scaffolds
O=C(c1cc(C2CCCCN2c2ncccn2)n[nH]1)N1CCOCC1,test_scaffolds
Cc1nc2c(c(Nc3ccccn3)n1)CN(C(=O)c1ccccc1)CC2,test_scaffolds
CNC(=O)c1ccc(C2CN(C3CCCCC3)CCO2)nc1,test_scaffolds
O=C(CO)N1CCCCC1c1cc(C(F)(F)F)[nH]n1,test_scaffolds
c1cnc(N2CC(c3cc4cccnc4[nH]3)C2)nc1,test_scaffolds
Cc1ccc(CC2CCN(c3cnccn3)CC2)nc1,test_scaffolds
c1cnc(N2CCCC(Cc3cccnc3)C2)nc1,test_scaffolds
c1cnc(CC2CCCN(c3cnccn3)C2)nc1,test_scaffolds
NC(=O)c1cnc(CC2COCCN(c3ncccn3)C2)cn1,test_scaffolds
Cc1nccc(N2CCCC(C)(C(=O)N3CCOCC3)C2)n1,test_scaffolds
O=C(NC1CCC1)C1CCCN(c2cccnn2)C1,test_scaffolds
CC1(NC(=O)C2CCCN(c3cccnn3)C2)CCC1,test_scaffolds
CC(=O)N1CCCCC1c1cc(C(F)(F)F)[nH]n1,test_scaffolds
Cc1csc(C2CCN(S(C)(=O)=O)CC2)n1,test_scaffolds
CN(C)S(=O)(=O)N1CCCCC1c1cc[nH]n1,test_scaffolds
Cc1ncsc1C(=O)N1CCC(c2cc[nH]n2)C1,test_scaffolds
CS(=O)(=O)N1CCCC(c2cncc(-c3cn[nH]c3)n2)C1,test_scaffolds
CN(C)S(=O)(=O)N1CCOC(c2cnccn2)C1,test_scaffolds
CC(=O)N1CCc2c(ncnc2Nc2cc(C)n[nH]2)C1,test_scaffolds
CC(=O)N1CCCC1c1nc(C)cc(Nc2ncccn2)n1,test_scaffolds
CC(=O)N1CCCC1c1nc(C)cc(Nc2nc(C)cc(C)n2)n1,test_scaffolds
CC(=O)N1CCCC1c1nc(C)cc(Nc2nc(C)cs2)n1,test_scaffolds
CC(=O)N1CCCC1c1nc(C)cc(Nc2ncc(C)s2)n1,test_scaffolds
COCC(=O)N1CCCC1c1nc(C)cc(Nc2nc(C)cs2)n1,test_scaffolds
COCC(=O)N1CCCC1c1nc(C)cc(Nc2ncc(C)s2)n1,test_scaffolds
Cc1cc(Nc2ncccn2)nc(C2CCN(c3ncccn3)C2)n1,test_scaffolds
CC(=O)N1CCCCC1c1cc(Nc2cnccn2)nc(C)n1,test_scaffolds
COCC(=O)N1CCCCC1c1cc(Nc2cnccn2)nc(C)n1,test_scaffolds
CC(C)C(=O)N1CCCCC1c1cc(CO)[nH]n1,test_scaffolds
CCS(=O)(=O)N1CCCCC1c1n[nH]cc1C,test_scaffolds
CCS(=O)(=O)N1CCCCC1c1cnccn1,test_scaffolds
OCCc1cc(C2CN(CC3CC3)CCO2)n[nH]1,test_scaffolds
CC(=O)N1CCCC(Cc2cc(Nc3nccs3)ncn2)C1,test_scaffolds
Cc1cc(Nc2nc(C)cs2)nc(C2CCCN2C(=O)C(C)C)n1,test_scaffolds
Cc1cc(Nc2ncc(C)s2)nc(C2CCCN2C(=O)C(C)C)n1,test_scaffolds
CCC(=O)N1CCCC1c1nc(C)cc(Nc2ncccn2)n1,test_scaffolds
CCC(=O)N1CCCC1c1nc(C)cc(Nc2nc(C)cs2)n1,test_scaffolds
CCC(=O)N1CCCC1c1nc(C)cc(Nc2nc(C)cc(C)n2)n1,test_scaffolds
CCC(=O)N1CCCC1c1nc(C)cc(Nc2ncc(C)s2)n1,test_scaffolds
CCC(=O)N1CCC(c2cncc(Oc3cccnc3)n2)CC1,test_scaffolds
O=C(c1ccccn1)N1CCCC1c1cncc(Oc2ccccc2)n1,test_scaffolds
COCCC(=O)N1CCCC1c1nc(C)cc(Nc2ncccn2)n1,test_scaffolds
COCCC(=O)N1CCC(c2cncc(Oc3cccnc3)n2)CC1,test_scaffolds
Cn1nccc1C(=O)N1CCCC1c1cncc(Oc2ccccc2)n1,test_scaffolds
CCC(=O)N1CCCCC1c1cc(Nc2cnccn2)nc(C)n1,test_scaffolds
Cc1nnc(C2CCN(c3ccc(F)cc3)CC2)o1,test_scaffolds
Cc1nnc(C2CCCCN2c2ccc(F)cc2)o1,test_scaffolds
O=C(Cn1cc(Cl)cn1)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
O=C(Cn1ccc(C(F)(F)F)n1)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
CNc1cncc(C2CCCN2S(=O)(=O)c2ccccc2F)n1,test_scaffolds
CNc1cncc(C2CCCN2S(=O)(=O)c2ccc(F)cc2)n1,test_scaffolds
Cc1cc(C)nc(C2CCN(S(=O)(=O)c3ccccc3F)C2)n1,test_scaffolds
c1cc(CN2CCCCC2c2cnccn2)ccn1,test_scaffolds
Cc1c[nH]nc1C1CCN(C(=O)Cc2ccccc2)C1,test_scaffolds
O=C(CCc1ccccc1)N1CCOC(c2ccccn2)C1,test_scaffolds
CNc1cncc(C2CCCN2S(=O)(=O)c2ccccc2)n1,test_scaffolds
Cc1cc(C)nc(C2CCN(S(=O)(=O)c3ccccc3)C2)n1,test_scaffolds
COCCn1cnnc1C1CN(C(=O)c2ccncc2)C1,test_scaffolds
O=C(c1ccncc1)N1CCCC1c1cc(CO)[nH]n1,test_scaffolds
O=C(c1ccncc1)N1CCCC1c1cc(CCO)[nH]n1,test_scaffolds
Cc1nc(C2CCCN2C(=O)c2ccncc2)cc(=O)[nH]1,test_scaffolds
O=C(c1cnccn1)N1CCCCC1c1cc[nH]n1,test_scaffolds
Cc1c[nH]nc1C1CCCCN1C(=O)c1cnccn1,test_scaffolds
Cc1c[nH]nc1C1CCN(C(=O)c2cnccn2)C1,test_scaffolds
O=C(c1cnccn1)N1CCCC(Cc2nccs2)C1,test_scaffolds
O=C(c1cnccn1)N1CCC(c2cc(CCO)[nH]n2)C1,test_scaffolds
O=C(c1cnccn1)N1CCCCC1c1cnccn1,test_scaffolds
Nc1nccc(C2CCN(C(=O)c3cnccn3)C2)n1,test_scaffolds
Cc1cncc(C2CCN(S(=O)(=O)N3CCOCC3)CC2)n1,test_scaffolds
Cc1ccnc(C2CN(S(=O)(=O)N3CCOCC3)C2)n1,test_scaffolds
O=S(=O)(Cc1ccccc1)N1CCOC(c2ccccn2)C1,test_scaffolds
O=C(Cc1cccnc1)N1CCCCC1c1cc[nH]n1,test_scaffolds
Cc1c[nH]nc1C1CCCCN1C(=O)Cc1cccnc1,test_scaffolds
Cc1cc(C)nc(N2CCCC2c2nncn2C)n1,test_scaffolds
Cc1cc(C)nc(N2CCCC2c2cc(=O)[nH]c(C)n2)n1,test_scaffolds
Cc1cc(C)nc(N2CC(c3cc(=O)cc(C)[nH]3)C2)n1,test_scaffolds
Cc1cc(C)nc(N2CC(c3cc4cccnc4[nH]3)C2)n1,test_scaffolds
O=C(c1cncnc1)N1CC(c2n[nH]c3ncccc23)C1,test_scaffolds
Cc1cnc(C(=O)N2CCCC(c3cncc(C)n3)C2)cn1,test_scaffolds
Cc1cnc(C(=O)N2CCCCC2c2cc[nH]n2)cn1,test_scaffolds
Cc1cnc(C(=O)N2CCCCC2c2n[nH]cc2C)cn1,test_scaffolds
Cc1cnc(C(=O)N2CCCC(Cc3cccnc3)C2)cn1,test_scaffolds
Cc1cnc(C(=O)N2CCCC(Cc3nccs3)C2)cn1,test_scaffolds
Cc1cnc(C(=O)N2CCCC(c3cnccn3)C2)cn1,test_scaffolds
Cc1cnc(C(=O)N2CCC(c3cc[nH]n3)C2)cn1,test_scaffolds
Cc1cc(N2CCC(Cc3cccnn3)CC2)ncn1,test_scaffolds
Cc1cc(N2CCC(c3cc(=O)[nH]c(C)n3)C2)ncn1,test_scaffolds
Cc1cc(N2CCC(Cc3ccnn3C)CC2)ncn1,test_scaffolds
Cc1c[nH]nc1C1CCCN(C(=O)CCn2nccc2C)C1,test_scaffolds
Cc1cncc(C2CCCN(C(=O)c3c(C)noc3C)C2)n1,test_scaffolds
Cc1noc(C)c1C(=O)N1CCCC(c2cnccn2)C1,test_scaffolds
Cc1cncc(C2CCCN(C(=O)c3cn(C)nc3C)C2)n1,test_scaffolds
Cc1nn(C)cc1C(=O)N1CCCC(c2cnccn2)C1,test_scaffolds
Cc1cncc(C2CCCN(C(=O)c3cscn3)C2)n1,test_scaffolds
Cn1nc(C2CN(C(=O)c3cscn3)C2)c2nccnc21,test_scaffolds
O=C1CCCN1CCCC(=O)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
CC(=O)NCC(=O)N1CCCCC1c1n[nH]cc1C,test_scaffolds
Cc1cc(=O)[nH]c(C2CN(C(=O)c3ccn(C)n3)C2)n1,test_scaffolds
Cn1ccc(C(=O)N2CCC(C)(c3cc(O)n[nH]3)CC2)n1,test_scaffolds
Cc1c[nH]nc1C1CCN(C(=O)c2cnc(N(C)C)nc2)C1,test_scaffolds
Cc1nccc(N2CC(c3n[nH]c4ncccc34)C2)n1,test_scaffolds
Cn1cc(C(=O)N2CCCC(c3ccn[nH]3)C2)cn1,test_scaffolds
Cc1cncc(C2CCCN(C(=O)c3cnn(C)c3)C2)n1,test_scaffolds
Cn1cc(C(=O)N2CCC(c3n[nH]c4ncccc34)C2)cn1,test_scaffolds
Cc1ncc(C(=O)N2CCC(c3cc[nH]n3)C2)c(C)n1,test_scaffolds
CS(=O)(=O)NCC(=O)N1CCCCC1c1cc[nH]n1,test_scaffolds
Cc1c[nH]nc1C1CCCCN1C(=O)CNS(C)(=O)=O,test_scaffolds
O=C(Cn1cccn1)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
O=C(Cn1cccn1)N1CCOC(c2ccccn2)C1,test_scaffolds
Cc1nc(CN2CCCC(c3n[nH]cc3C)C2)cs1,test_scaffolds
Cn1cnc(S(=O)(=O)N2CCC(c3ccn[nH]3)CC2)c1,test_scaffolds
Cc1nc(CN2CCCC(C)(c3ccn[nH]3)C2)no1,test_scaffolds
CNC(=O)C1(C)CCCN(C(=O)c2coc(C)n2)C1,test_scaffolds
Cc1nc(C(=O)N2CC(c3ccnc(N)n3)C2)co1,test_scaffolds
CC(=O)N1CCN(c2cc(C3CN(C)CCO3)nc(C)n2)CC1,test_scaffolds
CC(=O)N1CCN(c2cc(C3CN(C(C)C)CCO3)nc(C)n2)CC1,test_scaffolds
CC(=O)N1CCCC(Cc2nccnc2C(=O)NC2CCCC2)C1,test_scaffolds
CC(=O)N1CCC(C)(c2nc(C)cc(C(=O)N3CCCC3)n2)CC1,test_scaffolds
Cc1nc(Nc2ccccc2)cc(C2CCN2Cc2ccncc2)n1,test_scaffolds
Cc1nc(NC2CCCC2)cc(C2CN(c3ncccn3)CCO2)n1,test_scaffolds
CNc1cc(C2CN(C3CCOCC3)CCO2)nc(C)n1,test_scaffolds
Cc1nc(C2CN(C3CCOCC3)CCO2)cc(N(C)C)n1,test_scaffolds
COCCNc1cc(C2CN(C3CCOCC3)CCO2)nc(C)n1,test_scaffolds
Cc1nc(N)cc(C2CN(C(=O)c3ccccc3)CCO2)n1,test_scaffolds
CNc1cc(C2CN(C(=O)c3ccccc3)CCO2)nc(C)n1,test_scaffolds
Cc1nc(C2CN(C(=O)c3ccccc3)CCO2)cc(N(C)C)n1,test_scaffolds
Cc1nc(C2CN(C(=O)c3ccc(F)cc3)CCO2)cc(N(C)C)n1,test_scaffolds
Cc1nc(C2CN(C)CCO2)cc(N2CCNC(=O)C2)n1,test_scaffolds
Cc1nc(C2CN(C(C)C)CCO2)cc(N2CCNC(=O)C2)n1,test_scaffolds
c1ccc(N2CCCC2c2cncc(CN3CCOCC3)n2)cc1,test_scaffolds
Cc1nc(CN2CCOC(c3ccc(C(N)=O)cn3)C2)co1,test_scaffolds
CNC(=O)c1ccc(C2CN(C(=O)Cn3ccnc3)CCO2)nc1,test_scaffolds
CNC(=O)c1ccc(C2CN(C(=O)Cn3cccn3)CCO2)nc1,test_scaffolds
CN(C)c1ccc(C2CN(C(=O)Cn3cccn3)CCO2)nc1,test_scaffolds
NC(=O)c1ccc(C2CN(C(=O)C3CCOCC3)CCO2)nc1,test_scaffolds
CNc1ccc(C2CN(C(=O)CCc3ccccc3)CCO2)nc1,test_scaffolds
CN(C)c1ccc(C2CN(C(=O)CCc3ccccc3)CCO2)nc1,test_scaffolds
Cc1ccc(C2CN(S(=O)(=O)Cc3ccccc3)CCO2)nc1,test_scaffolds
O=C(CN1CCOCC1)N1CCOCC(Cc2ccccn2)C1,test_scaffolds
Cc1cc(C(=O)N(C)C)nc(C2(C)CCCN2Cc2noc(C)n2)n1,test_scaffolds
Cc1ccnc(C2(C)CCCN2C(=O)c2cncnc2)n1,test_scaffolds
CNC(=O)c1cn[nH]c1C1CCCN1C(=O)c1cccnc1,test_scaffolds
CS(=O)(=O)c1cn[nH]c1C1CCCN1C(=O)c1cccnc1,test_scaffolds
Cn1ccc(C(=O)N2CCCC2c2[nH]ncc2C(N)=O)n1,test_scaffolds
Cn1ccc(C(=O)N2CCCC2c2[nH]ncc2S(C)(=O)=O)n1,test_scaffolds
CN(C)C(=O)c1cn[nH]c1C1CCCN1CCc1ccc(F)cc1,test_scaffolds
Cc1nc(CN2CCCC(C)(c3[nH]ncc3C)C2)no1,test_scaffolds
Cc1nc(CN2CCCC(C)(c3[nH]ncc3C(=O)N(C)C)C2)no1,test_scaffolds
Cn1cc(C(=O)N2CCCC(C)(c3[nH]ncc3C(N)=O)C2)cn1,test_scaffolds
Cc1cn[nH]c1C1(C)CCCN(C(=O)Cn2cccn2)C1,test_scaffolds
CC1(c2[nH]ncc2C(N)=O)CCCN(C(=O)Cn2cccn2)C1,test_scaffolds
CNC(=O)c1cn[nH]c1C1(C)CCCN(C(=O)Cn2cccn2)C1,test_scaffolds
CNC(=O)c1cn[nH]c1C1(C)CCCN(C(=O)CN2CCOCC2)C1,test_scaffolds
Cc1cn[nH]c1C1(C)CCN(C(=O)c2cc[nH]n2)CC1,test_scaffolds
CC1(c2[nH]ncc2S(C)(=O)=O)CCN(C(=O)c2cc[nH]n2)CC1,test_scaffolds
Cc1cc[nH]c(=O)c1NCc1cc2cc(C(C)(C)C)ccc2[nH]c1=O,test_scaffolds
O=C1Nc2ccccc2S(=O)(=O)N2CCCC12,test_scaffolds
CCN(CC)C(=O)CN1CCN(c2nc(C)cc(=O)[nH]2)CC1,test_scaffolds
Cn1c(=O)n(CC(=O)Nc2cccc3ncccc23)c2cccnc21,test_scaffolds
CC(C)C1CN(Cc2ccccc2F)CCN1C(=O)c1ccncc1,test_scaffolds
CCS(=O)(=O)N1CC=CC1C(=O)NCc1ccc(OC)cc1,test_scaffolds
Cc1n[nH]cc1C(=O)N1CCCC(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
O=C(NCCn1nnn(-c2ccccc2)c1=O)C1CC1,test_scaffolds
CCCc1cc(CNC(=O)Cn2cccnc2=O)on1,test_scaffolds
CC(Cn1cccn1)C(=O)Nc1cccc(-c2nc[nH]n2)c1,test_scaffolds
c1ccc(CN2CCCC(c3nnc(-c4ccncc4)o3)C2)cc1,test_scaffolds
Fc1ccccc1CN1CCCC(c2nnc(-c3ccncc3)o2)C1,test_scaffolds
Cc1ccc(CN2CCCC(c3nnc(-c4ccncc4)o3)C2)cc1,test_scaffolds
Cc1ccccc1CN1CCCC(c2nnc(-c3ccncc3)o2)C1,test_scaffolds
Cc1cccc(CN2CCCC(c3nnc(-c4ccncc4)o3)C2)c1,test_scaffolds
Fc1cccc(CN2CCCC(c3nnc(-c4ccncc4)o3)C2)c1,test_scaffolds
c1cncc(-c2nnc(C3CCCN(Cc4ccncc4)C3)o2)c1,test_scaffolds
Cc1cc(C)n(CC(C)NC(=O)c2cc(C(F)(F)F)nn2C)n1,test_scaffolds
O=C(CCn1ccnc1)NCC1Cc2ccccc2O1,test_scaffolds
CC(Cn1cccn1)NC(=O)Cc1nonc1N,test_scaffolds
CN1CC(c2cc(=O)[nH]c(NCc3cccs3)n2)CC1=O,test_scaffolds
Cc1ccc(-c2cc(=O)n3nc(C)c(-c4ccccc4)c3[nH]2)cn1,test_scaffolds
Cc1ccc(C(=O)Nc2ccccc2OCCn2cccn2)s1,test_scaffolds
CC(=O)N1CCN(Cc2cc(-c3ccccc3)cn3nnnc23)CC1,test_scaffolds
CS(=O)(=O)c1snnc1C1CCN(C(=O)C2CC2)CC1,test_scaffolds
O=c1cc(C2CCCN(Cc3ccco3)C2)nc(-c2ccncc2)[nH]1,test_scaffolds
O=c1cc(C2CCCN(Cc3ccccc3)C2)nc(-c2ccncc2)[nH]1,test_scaffolds
O=c1cc(C2CCCN(Cc3ccoc3)C2)nc(-c2ccncc2)[nH]1,test_scaffolds
O=C(C1CCOCC1)N1CCC(c2n[nH]c3nccnc23)CC1,test_scaffolds
Cc1cc(C(=O)N2CCCC(c3nn(C)c4nccnc34)C2)cs1,test_scaffolds
CS(=O)(=O)c1cccnc1C1CCCN(C(=O)C2CC2)C1,test_scaffolds
O=c1cc(C2CCN(Cc3ccncc3)C2)nc(N2CCCC2)[nH]1,test_scaffolds
Cc1ccccc1CN1CC2NC(=O)c3ccccc3C(=O)C2(C)C1,test_scaffolds
CN1C(=O)c2ccccc2C(=O)C2(C)CN(C(=O)C3CCCC3)CC12,test_scaffolds
Cc1cc(-c2cc(=O)[nH]nc2C2CCN(S(C)(=O)=O)CC2)on1,test_scaffolds
OC1CCN(c2ncc(-c3cccs3)c(-c3nccs3)n2)CC1,test_scaffolds
c1coc(-c2cnc(NCCc3cnccn3)nc2-c2ccco2)c1,test_scaffolds
COc1cc(-c2cnc(NC(C)C)nc2-c2ccco2)nc(OC)n1,test_scaffolds
O=C1CN(Cc2c(-c3cccs3)[nH]c3ncccc23)CCN1,test_scaffolds
Cc1cc2c(=O)n3c(nc2s1)CCN(Cc1cnn(C)c1C)CC3,test_scaffolds
CCc1ccccc1Nc1noc2c1CN(C(=O)C1CCCO1)CC2,test_scaffolds
Cn1ncc2c1CC(C)(C)CC2NC(=O)c1cnccn1,test_scaffolds
Cc1cnc(C(=O)NC2CC(C)(C)Cc3c2cnn3C)cn1,test_scaffolds
CC(C(=O)NC1CCCc2c1cnn2C)c1ccccc1,test_scaffolds
CC(Cn1c(=O)oc2ccccc21)NC(=O)C1CC1,test_scaffolds
CC(C)C(Cn1c(=O)oc2ccccc21)NC(=O)C1CC1,test_scaffolds
CCC(Cn1c(=O)oc2ccccc21)NC(=O)C1CC1,test_scaffolds
Cc1nc(N2CCC(NC(=O)C(C)C)CC2)[nH]c(=O)c1C,test_scaffolds
Cc1ccc2c(c1)oc(=O)n2CCNC(=O)C1CC1,test_scaffolds
O=C(NCCn1c(=O)oc2cc(Cl)ccc21)C1CC1,test_scaffolds
O=C(NCCn1c(=O)oc2ccccc21)C1CCCCC1,test_scaffolds
O=C(Cn1ncn2c(cc3occc32)c1=O)N1CCCC1,test_scaffolds
Cc1occc1-c1nc(NC2CC2)ncc1-c1ccccn1,test_scaffolds
COc1cccc(CN2CCOC(Cn3ccnc3)C2)c1,test_scaffolds
O=C(NC1CCCc2c1cnn2-c1ccccn1)C1CCC1,test_scaffolds
Cc1cc(-c2cc3[nH]c4c(c(=O)n3n2)CCNC4)no1,test_scaffolds
CCc1nc(NC(=O)c2ccnn2C(C)C)sc1C,test_scaffolds
CCc1nc(NC(=O)c2[nH]nc(CC)c2C)sc1C,test_scaffolds
CCc1nc(NC(=O)CCn2nnnc2C)sc1C,test_scaffolds
Cc1ccnn1CCNC(=O)c1ccnn1C(C)C,test_scaffolds
CCc1n[nH]c(C(=O)NCCn2nccc2C)c1C,test_scaffolds
Cc1cc(CN(C)C(=O)c2cc(C3CC3)nn2C)n[nH]1,test_scaffolds
O=C(NCCCc1ccco1)c1cc(-c2ccccn2)n[nH]1,test_scaffolds
CCc1n[nH]c(C(=O)NCCn2ccc(C)n2)c1C,test_scaffolds
CC(CNC(=O)c1cnc(N(C)C)nc1)n1cncn1,test_scaffolds
O=C1CCC(NC(=O)C2CC2)C(c2cccs2)N1,test_scaffolds
Cc1nc2n(n1)CCN(C(=O)c1nccc3ccccc13)C2,test_scaffolds
Cc1nc(N)n(CC(=O)NC2CCCCC2)c(=O)c1C,test_scaffolds
CC(=O)c1sc(C2CCN(C(=O)C(C)C)CC2)nc1C,test_scaffolds
CC(=O)c1sc(C2CCN(C(=O)C3CC3)CC2)nc1C,test_scaffolds
C=CCNc1ncc(-c2cc(C)no2)c(C2CCCO2)n1,test_scaffolds
Cc1cc(-c2cnc(NC(C)C)nc2C2CCCO2)on1,test_scaffolds
Nc1cc(-c2ccco2)nn(CC(=O)NCC2CC2)c1=O,test_scaffolds
C=CCOc1ccccc1NC(=O)c1noc2c1CCCC2,test_scaffolds
Cc1onc(C(C)C)c1C(=O)NCC(C)n1cncn1,test_scaffolds
CCc1nc2ccc(NC(=O)c3cnc(C)nc3C)cc2[nH]1,test_scaffolds
Cc1nc(C)n(CCNC(=O)c2c(C(C)C)noc2C)n1,test_scaffolds
c1ccc(CN(Cc2ccncc2)Cc2cccs2)cc1,test_scaffolds
O=C(COc1cccc(F)c1)N1CCn2ncnc2C1,test_scaffolds
Cc1c(C(=O)N2CCn3ncnc3C2)oc2ccccc12,test_scaffolds
c1ccc(CN(Cc2ccsc2)Cc2ccccn2)cc1,test_scaffolds
Cn1cc(CN(Cc2ccccc2)Cc2ccccn2)cn1,test_scaffolds
O=C1CCCc2c1cnc1nc(C3CCCCC3)nn21,test_scaffolds
Cn1ncc2c1CCCN(C(=O)C1CCCCC1)C2,test_scaffolds
Cc1nc2c(C)cccn2c1C(=O)NCC1(C)COC1,test_scaffolds
CC1(CNC(=O)C(C)(C)c2ccc(F)cc2)COC1,test_scaffolds
CC(=O)N1CCC(c2nc3c(c(=O)[nH]2)CN(C(=O)C2CC2)CC3)CC1,test_scaffolds
CC(C)(CO)CCCn1cncc1-c1cnn(-c2ccccc2)c1,test_scaffolds
COc1ccc(CC(=O)NCCn2ccc3cc(OC)ccc32)cc1,test_scaffolds
CNS(=O)(=O)c1cc(-c2nc(-c3ccccc3OC)no2)oc1C,test_scaffolds
COCCn1ccc2c(NC(=O)Cc3ccc(OC)cc3)cccc21,test_scaffolds
COc1ccc(N2CC(C(=O)Nc3cccc4[nH]ccc34)CC2=O)cc1,test_scaffolds
CC(C)OCC(=O)Nc1cccnc1Oc1ccc2c(c1)OCO2,test_scaffolds
CNS(=O)(=O)c1cc(-c2nc(-c3ccc(F)cc3)no2)oc1C,test_scaffolds
Cc1cc(=O)c(OCC(=O)Nc2ccc3[nH]ccc3c2)co1,test_scaffolds
O=C(Nc1ccc(-n2cc(Cl)cn2)nc1)c1c(F)cccc1F,test_scaffolds
COc1ccccc1C(=O)Nc1ccc(-n2cc(Cl)cn2)nc1,test_scaffolds
O=C(NCCn1ccc2ccc(Br)cc21)c1ccccn1,test_scaffolds
O=C(Nc1cccc2[nH]ccc12)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
COCCn1cc(C(=O)NCc2ccccn2)c2ccccc2c1=O,test_scaffolds
Cc1oc(-c2nc(-c3ccccc3)no2)cc1S(=O)(=O)N(C)C,test_scaffolds
CNS(=O)(=O)c1cc(-c2nc(-c3ccccc3)no2)oc1C,test_scaffolds
O=C(NCc1ccccc1)C1CCN(c2ccc3nnnn3n2)CC1,test_scaffolds
O=C(Nc1cccc2[nH]ccc12)C1(n2cnnn2)CCCCC1,test_scaffolds
CNS(=O)(=O)c1cc(-c2nc(-c3ccc(OC)cc3)no2)oc1C,test_scaffolds
COc1ccccc1N1CC(C(=O)Nc2cccc3[nH]ccc23)CC1=O,test_scaffolds
COc1ccc2[nH]c(=NC(=O)COc3coc(C)cc3=O)sc2c1,test_scaffolds
CNS(=O)(=O)c1cc(-c2nc(-c3cccc(OC)c3)no2)oc1C,test_scaffolds
CC(=O)Nc1ccc(Oc2ccc3c(c2)OCO3)nc1,test_scaffolds
Cc1cc(=O)c(OCC(=O)Nc2nc3c(s2)CCCC3)cn1C,test_scaffolds
CC(C)OCC(=O)Nc1ccc(Oc2ccc3c(c2)OCO3)nc1,test_scaffolds
Cc1cc(=O)c(OCC(=O)N=c2[nH]c3ccccc3s2)cn1C,test_scaffolds
CC(C)C(=O)Nc1ccc(Oc2ccc3c(c2)OCO3)nc1,test_scaffolds
COC(=O)c1[nH]c(=NC(=O)c2cccnc2)sc1CC(C)C,test_scaffolds
COc1ccccc1CC(=O)Nc1cccc2[nH]ccc12,test_scaffolds
CN(C)c1ccc(C(=O)Nc2ccc(-n3cc(Cl)cn3)nc2)cc1,test_scaffolds
Cc1oc(-c2nc(-c3ccccc3)no2)cc1S(=O)(=O)NC(C)C,test_scaffolds
Cc1ccc(NC(=O)CCCc2nnc3ccccn23)nc1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(C(=O)Cn2ccc3ccccc32)CC1,test_scaffolds
Cc1ccnc(NC(=O)CCCc2nnc3ccccn23)c1,test_scaffolds
O=C(N=c1[nH]cc[nH]1)c1cnn(-c2ccccc2F)c1-n1cccc1,test_scaffolds
O=C(N=c1[nH]cc[nH]1)c1ccc2ccn(Cc3ccccc3)c2c1,test_scaffolds
O=C(CCCc1nnc2ccccn12)NCCC1=CCCCC1,test_scaffolds
COc1ccc(NC(=O)CNC(=O)c2cnccn2)cn1,test_scaffolds
CCCc1nc(C)sc1C(=O)Nc1nnc(C2CCCO2)s1,test_scaffolds
CC(C)CC1Nc2ccccc2C(=O)N1CC(=O)Nc1ccccn1,test_scaffolds
Cc1nc(C(=O)Nc2ccc(Cn3cncn3)cc2)c(C(C)C)s1,test_scaffolds
Cn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21,test_scaffolds
Cc1cccc(NC(=O)CCCc2nnc3ccccn23)n1,test_scaffolds
O=C(Cn1ccc2ccccc21)NCCc1c[nH]c2ccc(F)cc12,test_scaffolds
O=C(CCCc1nnc2ccccn12)Nc1ccccn1,test_scaffolds
COc1ccc(CC(=O)NCCn2ccc3c(OC)cccc32)cc1,test_scaffolds
O=C(N=c1[nH]cc[nH]1)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
COc1coc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1=O,test_scaffolds
Cn1nc(-c2ccccc2Cl)cc1C(=O)Nc1ccncc1,test_scaffolds
COc1ccc(-c2cc(C(=O)NCC3CCOCC3)n(C)n2)cc1,test_scaffolds
OC1=Nc2c(cnn2Cc2cccs2)C(c2cccc(O)c2)C1,test_scaffolds
COc1ccc(NC(=O)CCc2nc3ccccc3n(C)c2=O)cn1,test_scaffolds
CSc1ccc(C2CC(O)=Nc3c2cnn3Cc2ccco2)cc1,test_scaffolds
OC1=Nc2c(cnn2Cc2ccco2)C(c2cccc(Cl)c2)C1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cc(=O)n(C)c3ccccc23)s1,test_scaffolds
Cc1cc(C)n(-c2cccc(C(=O)NCc3ccco3)c2)n1,test_scaffolds
Cc1nc(NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)sc1C,test_scaffolds
O=C(Nc1nnc(C2CCCC2)s1)c1cc(=O)[nH]c2ccccc12,test_scaffolds
COc1coc(C(=O)Nc2ncc(C)s2)cc1=O,test_scaffolds
Cc1cccc2c1ccn2CCNC(=O)c1ccccc1-n1cnnn1,test_scaffolds
OC1=Nc2c(cnn2Cc2ccco2)C(c2cc(Cl)ccc2F)C1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1cccc2[nH]ccc12,test_scaffolds
OC1=Nc2c(cnn2Cc2cccs2)C(c2ccc(O)cc2)C1,test_scaffolds
O=C(Nc1cc(Cl)ccc1-n1cccc1)c1cccnc1,test_scaffolds
COc1ccccc1C1CC(O)=Nc2c1cnn2Cc1ccco1,test_scaffolds
OC1=Nc2c(cnn2Cc2ccco2)C(c2c(F)cccc2Cl)C1,test_scaffolds
CC(C)n1cc(C(=O)NCc2ccccn2)c2ccccc2c1=O,test_scaffolds
COc1ccc(NC(=O)CCNC(=O)c2cnccn2)c(OC)c1,test_scaffolds
CC(C)CC1CC(O)=Nc2c1cnn2Cc1cccs1,test_scaffolds
Cn1nc(-c2ccccc2Cl)cc1C(=O)NCC1CCOCC1,test_scaffolds
Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)Nc1ccncc1,test_scaffolds
OC1=Nc2c(cnn2Cc2ccco2)C(c2ccc(F)c(F)c2)C1,test_scaffolds
CC(C)Cc1cc(-c2nnc3sc(-c4ccco4)nn23)n(C)n1,test_scaffolds
O=C(NCCc1c[nH]c2ccc(F)cc12)c1csc(NC2CC2)n1,test_scaffolds
O=C(Cn1cc(-c2ccccc2)ncc1=O)Nc1cccc2[nH]ccc12,test_scaffolds
COc1ccccc1NC(=O)CCNC(=O)c1cnccn1,test_scaffolds
COCc1nnc(NC(=O)c2cc(=O)n(C)c3ccccc23)s1,test_scaffolds
OC1=Nc2c(cnn2Cc2ccco2)C(c2cccc(O)c2)C1,test_scaffolds
O=C(CCCNC(=O)c1cnccn1)NC1CCCCCC1,test_scaffolds
Cn1nc(-c2cccc(Cl)c2)cc1C(=O)Nc1ccncc1,test_scaffolds
Cc1cc(C(=O)NCc2ccccc2)c2cnn(C3CCCC3)c2n1,test_scaffolds
COc1cccc(C2CC(O)=Nc3c2cnn3Cc2ccco2)c1,test_scaffolds
Cn1c(C(=O)Nc2nnc(C3CC3)s2)cc2cc(F)ccc21,test_scaffolds
Cc1cc(NC(=O)CCc2cn(C(C)C)c3ccccc23)nn1C,test_scaffolds
OC1=Nc2c(cnn2Cc2cccs2)C(c2ccccc2)C1,test_scaffolds
CC(C)NC(=O)Cn1cc(-c2ccccc2)ncc1=O,test_scaffolds
N#Cc1ccc(C2CC(O)=Nc3c2cnn3Cc2ccco2)cc1,test_scaffolds
COc1cccc(C2CC(O)=Nc3c2cnn3Cc2cccs2)c1,test_scaffolds
OC1=Nc2c(cnn2Cc2ccco2)C(c2ccc(F)cc2)C1,test_scaffolds
COc1ccc(C2CC(O)=Nc3c2cnn3Cc2cccs2)cc1,test_scaffolds
O=C(N1CCC2(O)CCCCC2C1)C1(n2cnnn2)CCCCC1,test_scaffolds
Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)NCC1CCOCC1,test_scaffolds
Cn1nc(-c2ccccc2)cc1C(=O)NCC1CCOCC1,test_scaffolds
CC(C)C1CC(O)=Nc2c1cnn2Cc1cccs1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)NCCCc1nnc2ccccn12,test_scaffolds
CC(C)n1cc(CCC(=O)Nc2ccn(C)n2)c2ccccc21,test_scaffolds
Cc1cc(=O)c(OCC(=O)Nc2nc3c(s2)CCCC3)c[nH]1,test_scaffolds
COCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,test_scaffolds
O=C(Nc1cccnc1Oc1ccc2c(c1)N=C(O)CC2)C1CCC1,test_scaffolds
COc1coc(C(=O)Nc2nc(-c3cccs3)cs2)cc1=O,test_scaffolds
COc1cc(C2CC(O)=Nc3c2cnn3Cc2ccco2)ccc1O,test_scaffolds
Cc1ccc2c(ccn2CCNC(=O)c2ccccc2-n2cnnn2)c1,test_scaffolds
CC(C)CNc1nc(C(=O)NC2CCOC(C)(C)C2)cs1,test_scaffolds
Cn1cc(CCCC(=O)Nc2ccncc2)c2ccccc21,test_scaffolds
OC1=Nc2c(cnn2Cc2cccs2)C(c2ccc(F)cc2F)C1,test_scaffolds
O=C(Nc1ccccc1)c1cnn2c(-c3cc(O)ccc3O)ccnc12,test_scaffolds
CC1(C)CC(NC(=O)Cn2nc3c(cc2=O)CCCCC3)CCO1,test_scaffolds
OC1=Nc2c(cnn2Cc2ccco2)C(c2ccccc2Cl)C1,test_scaffolds
OC1=Nc2c(cnn2Cc2ccco2)C(c2ccccc2)C1,test_scaffolds
Cn1c(=O)cc(C(=O)NCc2ccncc2)c2ccccc21,test_scaffolds
O=C(Nc1cccnc1-n1cc(Cl)cn1)C1Oc2ccccc2O1,test_scaffolds
Cc1nc(C(=O)Nc2ccc(Cn3cncn3)cc2)c(C)s1,test_scaffolds
COc1ccc2nnc(CCC(=O)N(C)Cc3ccccc3)n2n1,test_scaffolds
O=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1cnccn1,test_scaffolds
O=C(NCc1ccccn1)c1cc2ccc(Br)cc2s1,test_scaffolds
Cc1c(C(=O)NCC2CCOCC2)cnn1-c1ccccc1,test_scaffolds
COc1cccc2c1ccn2CCC(=O)N1CCOCC1,test_scaffolds
OC1=Nc2c(cnn2Cc2ccco2)C(c2ccc(F)cc2Cl)C1,test_scaffolds
O=C(NCCC(=O)N1CCC(c2ccccc2)CC1)c1cnccn1,test_scaffolds
OC1=Nc2c(cnn2Cc2ccco2)C(c2ccc(O)cc2)C1,test_scaffolds
CC(C)CCn1cc(C(=O)NCc2ccccn2)c2ccccc2c1=O,test_scaffolds
CC(C)CCNC(=O)Cn1cc(-c2ccccc2)ncc1=O,test_scaffolds
OC1=Nc2c(cnn2Cc2ccco2)C(c2ccc(F)c(F)c2F)C1,test_scaffolds
COc1ccccc1C1CC(O)=Nc2c1cnn2Cc1cccs1,test_scaffolds
OC1=Nc2c(cnn2Cc2ccco2)C(c2ccc(O)c(Cl)c2)C1,test_scaffolds
OC1=Nc2c(cnn2Cc2ccco2)C(c2ccc(F)cc2F)C1,test_scaffolds
COc1ccc(C2CC(O)=Nc3c2cnn3Cc2ccco2)cc1,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccc(C(N)=O)cc2)cc1=O,test_scaffolds
COc1ccc(C2CC(O)=Nc3c2cnn3Cc2ccco2)cc1O,test_scaffolds
O=C(NCc1ccccn1)c1cc2cc(C(F)(F)F)ccc2s1,test_scaffolds
N#Cc1ccc(C2CC(O)=Nc3c2cnn3Cc2cccs2)cc1,test_scaffolds
Cc1nc(C)c(C(=O)Nc2ccc3c(c2)nc(C(C)C)n3C)s1,test_scaffolds
CC(C)(C)C1CC(O)=Nc2c1cnn2Cc1cccs1,test_scaffolds
OC1=Nc2c(cnn2Cc2ccco2)C(c2ccccc2F)C1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCNC(=O)c2cnccn2)c1,test_scaffolds
Cc1nc2ccccc2n(CC(=O)Nc2ccncc2)c1=O,test_scaffolds
COCc1nnc(NC(=O)CCNC(=O)c2cnccn2)s1,test_scaffolds
COC(=O)c1[nH]c(=NC(=O)C2CC(=O)N(C)C2)sc1C(C)C,test_scaffolds
CC(C)CCNc1nc(C(=O)NC2CCOC(C)(C)C2)cs1,test_scaffolds
OC1=Nc2c(cnn2Cc2cccs2)C(C(F)(F)F)C1,test_scaffolds
COc1ccc(C2CC(O)=Nc3c2cnn3Cc2ccco2)c(F)c1,test_scaffolds
Cn1c(=O)c(CCC(=O)NC2CCCCCC2)nc2ccccc21,test_scaffolds
O=C(CNC(=O)N1CCN(c2ncccn2)CC1)NCC1CCCO1,test_scaffolds
OC1=Nc2c(cnn2Cc2ccco2)C(c2cccc(F)c2)C1,test_scaffolds
OC1=Nc2c(cnn2Cc2cccs2)C(c2ccccc2F)C1,test_scaffolds
CC(=O)C1(c2ccccc2)CCN(C(=O)Cc2cc(C)no2)CC1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)Cc3cc(C)no3)CC2)c1,test_scaffolds
COCCNc1cc(-c2nc3ccccc3[nH]2)c2cc[nH]c2n1,test_scaffolds
Cc1cc2nc(C(C)C)cc(NCC(C)N3CCOCC3)n2n1,test_scaffolds
CN(Cc1ccc(-n2cccn2)cc1)C(=O)CCc1cccnc1,test_scaffolds
CCCc1cc(NCCN2CCNC2=O)n2nccc2n1,test_scaffolds
COCc1cc(NCc2cccc(Cl)c2)n2nccc2n1,test_scaffolds
CCC1(O)CCN(C(=O)c2ccc3nonc3c2)CC1O,test_scaffolds
CCOCC(=O)N1CCCC2(CCC(=O)N(Cc3cccnc3)C2)C1,test_scaffolds
Cc1cc(NCc2ccc(O)cc2)n2nc(C)c(C)c2n1,test_scaffolds
CC=CCC(=O)N1CCCC2(CCC(=O)N(Cc3cccnc3)C2)C1,test_scaffolds
Cc1cc(NCc2cn3c(n2)SCC3)n2nc(C)c(C)c2n1,test_scaffolds
CS(=O)(=O)NCCC(=O)NCc1cc(N2CCOCC2)ncn1,test_scaffolds
CC(NC(=O)c1ccc(CCC(C)(C)O)cc1)c1n[nH]c(=O)[nH]1,test_scaffolds
CCc1nc(CNC(=O)c2cccc(CCC(C)(C)O)c2)cs1,test_scaffolds
COCCOC(=O)C1=C(C)Nc2ncnn2C1c1cccnc1,test_scaffolds
COC(=O)CSc1nnc(CSc2nc(C)cc(=O)[nH]2)o1,test_scaffolds
CCCNc1nc(N)c(C(=O)c2ccc3c(c2)OCO3)s1,test_scaffolds
CCCNc1nc(N)c(C(=O)c2ccc(OC)c(OC)c2)s1,test_scaffolds
CN(CC1(C)COC1)C(=O)c1ccc(CCC(C)(C)O)cc1,test_scaffolds
Cc1cc(NCc2ccccc2-n2ccnc2C)n2nc(C)cc2n1,test_scaffolds
Cc1cc(=O)[nH]c(NCCNc2cc(C)nc3cc(C)nn23)n1,test_scaffolds
CCc1cc(NCCSc2nccn2C)n2nccc2n1,test_scaffolds
CC(=O)N1CCOC(CNc2cc(C)nc3cc(C)nn23)C1,test_scaffolds
Cc1nc(NC2c3ccccc3CC2O)c2c(C)nn(C)c2n1,test_scaffolds
CN(CCc1cn[nH]c1)C(=O)c1ccc(CCC(C)(C)O)cc1,test_scaffolds
CN(Cc1cccc2ncccc12)C(=O)c1cc(C(F)(F)F)n[nH]1,test_scaffolds
CCCCN1C(=O)CCC2CN(C(=O)CCc3ccccn3)CCC21,test_scaffolds
CC(C)(O)CCc1cccc(C(=O)N2CC(c3ccccn3)C2)c1,test_scaffolds
Cc1cc(N(C)CCC2CCCCO2)n2nccc2n1,test_scaffolds
Cc1cc(NCc2nn(C)c3cccc(Cl)c23)n2nccc2n1,test_scaffolds
CCc1nnc(CN(C)Cc2nc(-c3ccccc3Cl)oc2C)o1,test_scaffolds
CCc1cc(NC(CCO)c2ccccc2)n2nc(C)c(C)c2n1,test_scaffolds
CC(C)(O)CCc1cccc(C(=O)NCCn2cc(Cl)cn2)c1,test_scaffolds
Cc1cc(N(C)CC(C)N2CCOCC2)n2nccc2n1,test_scaffolds
Cc1cc2n(n1)CCN(C(=O)Cc1c(C)nn(-c3ccccc3)c1C)C2,test_scaffolds
Cc1cc(N(C)Cc2cccc(O)c2)n2nc(C)cc2n1,test_scaffolds
CCn1ncc(CNc2nc(-c3ccncc3)nc3c2cnn3C)c1C,test_scaffolds
CCc1cc(N(C)Cc2nc(CCOC)no2)n2nc(C)c(C)c2n1,test_scaffolds
Cc1cc(CC(C)n2ccnc2-c2ccc(C)o2)[nH]n1,test_scaffolds
CCc1cc(N2CCN(Cc3cccc(O)c3)CC2)n2nccc2n1,test_scaffolds
COCc1cc(NCc2cccc(OC)c2)n2nccc2n1,test_scaffolds
CN(Cc1nc(-c2ccccc2)no1)C(=O)C1CCOC1,test_scaffolds
CC(C)c1cc(N(C)Cc2nc(-c3ccncc3)no2)n2nccc2n1,test_scaffolds
COc1ccc(C(CCO)Nc2cc(C)nc3c(C)c(C)nn23)cc1,test_scaffolds
Cc1cc(NCCCn2cncn2)n2nc(C)cc2n1,test_scaffolds
O=C(c1ccsc1)N1CCCCC1c1nc2ccc(F)cc2[nH]1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)N1CCCCC1c1ccccn1,test_scaffolds
Cc1nc(C(C)NC(=O)c2cccc(CCC(C)(C)O)c2)cs1,test_scaffolds
CC(=O)N1CCN(Cc2ccc(CCC(C)(C)O)cc2)CC1,test_scaffolds
Cc1cnc(CNC(=O)c2cccc(CCC(C)(C)O)c2)cn1,test_scaffolds
COc1cncc(-c2cc(NCc3cccnc3)nc3[nH]ccc23)c1,test_scaffolds
Cc1cc2n(n1)CCN(Cc1ccc(CCC(C)(C)O)cc1)C2,test_scaffolds
CC(=O)C1(c2ccccc2)CCN(C(=O)c2cccc(O)c2C)CC1,test_scaffolds
Cc1cc(NCC2Cc3ccccc3CN2C)n2nccc2n1,test_scaffolds
Cc1nc[nH]c1-c1nccn1-c1ccc(CCC(=O)NC2CC2)cc1,test_scaffolds
Cc1c(CN2CCOCC(CO)C2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
CC(=O)N1CCN(CC2CCC(Cc3ccc4c(c3)OCO4)O2)CC1,test_scaffolds
COc1ccc(NC(C)=O)cc1-n1ccnc1C(C)c1ccccc1,test_scaffolds
O=C(CO)N1CCCC2(CCC(=O)N(Cc3cccnc3)C2)C1,test_scaffolds
Cc1cc(NCCCn2cncn2)n2nc(C)c(C)c2n1,test_scaffolds
CCc1cc(NCc2nc(COC)no2)n2nc(C)c(C)c2n1,test_scaffolds
CCCCN1C(=O)CCC2CN(C(=O)CCc3n[nH]c(N)n3)CCC21,test_scaffolds
CCc1nc(N2CCCC3(CCC(=O)N(CCCOC)C3)C2)no1,test_scaffolds
CNc1cc(C(=O)N2CCC(C(=O)N3CCCC3)CC2)ccn1,test_scaffolds
CCNc1ncc(C(=O)N(C)Cc2ccc(-n3cccn3)cc2)cn1,test_scaffolds
CCn1c(C)nnc1SCCNC(=O)Cc1csc(C)n1,test_scaffolds
CCc1n[nH]cc1C(=O)N(C)Cc1csc(-c2ccccc2)n1,test_scaffolds
CC(=O)C1(c2ccccc2)CCN(C(=O)c2ccc(C)c(F)c2)CC1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N2CCN=C2c2ccccc2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)c1,test_scaffolds
CCc1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)cc1,test_scaffolds
CC(C)c1ccc(S(=O)(=O)N2CCN=C2c2ccccc2)cc1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCN=C2c2ccccc2)ccc1Cl,test_scaffolds
OC1CCCc2c1cnn2-c1ccc(OC(F)(F)F)cc1,test_scaffolds
O=C1CCc2c1nnc1c(-c3ccccc3)cnn21,test_scaffolds
Cc1nn2cc(C(N)=O)cnc2c1-c1ccccc1,test_scaffolds
Cc1ccc(-c2cnn3cc(C(N)=O)cnc23)cc1,test_scaffolds
NC(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1,test_scaffolds
COC(=O)c1c(C)nn2c(-c3cccnc3)ccnc12,test_scaffolds
NC(=O)c1cnc2c(-c3ccccc3)cnn2c1N,test_scaffolds
COC(=O)c1ccc(-c2ccc3c(c2)OCO3)nc1C,test_scaffolds
COC(=O)c1cnc2c(-c3ccccc3)c(C(F)(F)F)nn2c1C,test_scaffolds
N#Cc1cnc2c(-c3ccccc3)c(C(F)(F)F)nn2c1N,test_scaffolds
COc1ccc(-n2nc3nc(N)nc(N)c3n2)cc1,test_scaffolds
Nc1nc(N)c2nn(-c3ccc(Cl)cc3)nc2n1,test_scaffolds
CCc1ccc(-n2nc3nc(N)nc(N)c3n2)cc1,test_scaffolds
C=CCC(=O)N1CCCC2(CCC(=O)N(Cc3cccnc3)C2)C1,test_scaffolds
O=C(c1cc(C2CC2)n[nH]1)N1CCCC(COc2ccc(F)cc2)C1,test_scaffolds
CCc1cc(NCCS(=O)(=O)c2ccc(F)cc2)n2nccc2n1,test_scaffolds
c1c[nH]c(-c2nccn2-c2ccc3ncsc3c2)n1,test_scaffolds
CCN1CC2(CCN(C(=O)c3sccc3Cl)CC2)CC1=O,test_scaffolds
CCc1cc(N2CCN(Cc3ccccc3C#N)CC2)n2nccc2n1,test_scaffolds
CCc1cc(NCc2cccc(OC)c2OC)n2nccc2n1,test_scaffolds
Cc1cc(CNC(=O)c2cccc(CCC(C)(C)O)c2)n(C)n1,test_scaffolds
CS(=O)(=O)N1CCC2C(CCC(=O)N2CCc2ccccn2)C1,test_scaffolds
Cc1n[nH]c(C)c1CCN(C)C(=O)c1ccc(CCC(C)(C)O)cc1,test_scaffolds
c1ccc(OCCN2CCN(Cc3cnc[nH]3)CC2)cc1,test_scaffolds
CC(C)CN1C(=O)CCC2CN(C(=O)CCc3cccnc3)CCC21,test_scaffolds
Cc1cc(NCc2ccc(S(N)(=O)=O)cc2)n2nc(C)c(C)c2n1,test_scaffolds
CCOCCn1nc(C)cc1C(=O)N1CCC(O)(CC)C(O)C1,test_scaffolds
CCc1noc(CCNc2cc(-c3ccccc3)nc3cc(C)nn23)n1,test_scaffolds
CC(C)(O)CCc1ccc(C(=O)NCc2cnn3ccccc23)cc1,test_scaffolds
c1ccc(-c2n[nH]cc2CNc2ccc3cc[nH]c3n2)cc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCC(O)c1ccco1,test_scaffolds
Cc1cc(NCCN2CCCC2=O)n2nccc2n1,test_scaffolds
COc1cccc(C(C)Nc2cc(C)nc3ccnn23)c1,test_scaffolds
Cc1nc2ccccc2n1CC(=O)N1CCCCC1c1ccccn1,test_scaffolds
O=C(c1cc(F)c(F)cc1Cl)N1CCCCC1c1ccccn1,test_scaffolds
CCCC(C)N1CC2(CCN(C(=O)c3ccnc(N)c3)CC2)OC1=O,test_scaffolds
CCC1(O)CCN(c2cc(C)c3ccc(SC)cc3n2)CC1O,test_scaffolds
CSc1ccc(CNc2cc(C)nc3ccnn23)cc1,test_scaffolds
Cc1cc(N2CCc3c(nc(CC4CC4)[nH]c3=O)C2)n2nccc2n1,test_scaffolds
O=C(CCCn1cncn1)N1CCCC1c1nc2ccc(F)cc2[nH]1,test_scaffolds
CN(CC1(C)COC1)C(=O)c1cccc(CCC(C)(C)O)c1,test_scaffolds
CCCc1cc(NCc2cn3c(n2)SCC3)n2nccc2n1,test_scaffolds
COc1ccc(C(=O)N2CCN(C(=O)C3CN(C)C(=O)N3)CC2)cc1,test_scaffolds
CC(C)CC(O)C(=O)N1CCN(Cc2cccc(F)c2)C(=O)C1,test_scaffolds
Cc1noc(-c2ccc(N3CCN(C4CCCC4)C(=O)C3)nc2)n1,test_scaffolds
CCc1cc(NC(CC)c2nc(C)no2)n2nccc2n1,test_scaffolds
CCC1(O)CCN(C(=O)c2cnc(N3CCCCC3)nc2C)CC1O,test_scaffolds
CN(Cc1ccc(-n2cccn2)cc1)C(=O)C1CC1c1ccccc1,test_scaffolds
CC(C)Oc1ccc(C(=O)N2CCCC2c2ccccn2)cc1,test_scaffolds
CC(Cn1cccn1)NC(=O)c1ccc(CCC(C)(C)O)cc1,test_scaffolds
O=C1CCC2(CCCN(c3ncccn3)C2)CN1Cc1ccccn1,test_scaffolds
Cc1cc2nc(C(C)C)cc(N(C)CCC3CCCCO3)n2n1,test_scaffolds
Cc1cc(NCc2ccccc2F)n2nccc2n1,test_scaffolds
Cc1cc(NC(C)c2ccc(-n3cncn3)cc2)n2nc(C)c(C)c2n1,test_scaffolds
CCc1cc(N(C)Cc2ccc(OC)c(OC)c2)n2nccc2n1,test_scaffolds
CC(=O)C1(c2ccccc2)CCN(C(=O)c2cc[nH]c2)CC1,test_scaffolds
C=CCCC(CN1CCN(C(C)=O)CC1)Oc1ccnc(C)n1,test_scaffolds
CCc1cc(NC(C)c2ccc(O)cc2)n2nccc2n1,test_scaffolds
Cc1cc(NCc2ccccc2-n2ccnc2)n2nc(C)cc2n1,test_scaffolds
Cc1cc(NC(C)c2ccc(O)cc2)n2nc(C)cc2n1,test_scaffolds
CN1C(=O)C2CCC1CN(C(=O)Nc1ccc(-c3ccccc3)cc1)C2,test_scaffolds
Cc1ccccc1C1CCCN(C(=O)CCn2ccc(=O)[nH]c2=O)C1,test_scaffolds
CCc1cc(C(=O)N2CCN(c3ccccc3OC)CC2C)ccn1,test_scaffolds
O=C(c1ncc(F)cc1F)N1CCCC(c2nc3ccccc3[nH]2)C1,test_scaffolds
CC(=O)NCCNc1nc(-c2ccccn2)nc2c1c(C)nn2C,test_scaffolds
Cc1nc(CC(=O)N2CCCC2c2nc(C(C)C)no2)cs1,test_scaffolds
Fc1cnccc1-c1cc(NCc2ccccn2)nc2[nH]ccc12,test_scaffolds
Cc1cc(NCc2cccc(C(=O)N(C)C)c2)n2nc(C)c(C)c2n1,test_scaffolds
CC(C)c1cc(C(=O)NCC2CCCCC2)n(C)n1,test_scaffolds
CCc1cc(NCc2ccc(O)c(OC)c2)n2nc(C)c(C)c2n1,test_scaffolds
O=C(C(O)C1CCCCC1)N1CCN(c2ccc(Cl)cn2)CC1,test_scaffolds
Cc1nc(NCC(CO)Cc2ccsc2)c2c(C)nn(C)c2n1,test_scaffolds
CC(C)(C)C(=O)N1CCCC2(CCC(=O)N(Cc3cccnc3)C2)C1,test_scaffolds
CCC(Nc1cc(C)nc2c(C)c(C)nn12)c1nc(C)no1,test_scaffolds
Cc1nc(N2CCC3(CC2)CC(=O)N(C)C3)c2c(C)noc2n1,test_scaffolds
Cn1cccc1C(=O)N1CCN(c2nc3ccccc3s2)CC1,test_scaffolds
Cc1cc(NC(C(=O)N(C)C)c2ccccc2)n2nc(C)c(C)c2n1,test_scaffolds
CCn1cnnc1C(C)Nc1ccc(-c2nc(CC(C)C)no2)cn1,test_scaffolds
Cc1ncoc1C(=O)N(C)Cc1csc(-c2ccccc2)n1,test_scaffolds
COCc1ncc(CN2CCC(Oc3ccccc3C)CC2)cn1,test_scaffolds
Cn1c(=O)c(=O)n(C)c2cc(NCc3ccccc3)c(N)cc21,test_scaffolds
CCOC(=O)CSc1nc2ccc(C)cc2n2nnnc12,test_scaffolds
CCc1cc(NCCCN2CCCC2=O)n2nc(C)c(C)c2n1,test_scaffolds
CCN1CC(CN(C)C(=O)c2ccc(CCC(C)(C)O)cc2)CC1=O,test_scaffolds
Cc1cc(NC(C(N)=O)c2ccccc2)n2nc(C)c(C)c2n1,test_scaffolds
CN(Cc1csc(-c2ccccc2)n1)C(=O)c1ccnn1C(F)F,test_scaffolds
CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cccn1C,test_scaffolds
Cc1cc(C)n(CC(=O)N(C)Cc2csc(-c3ccccc3)n2)n1,test_scaffolds
O=C1CN(C2CN(C(=O)CCc3cccs3)CC2O)CCN1,test_scaffolds
COc1cc(CNc2cc(C)nc3cc(C)nn23)cc(OC)c1,test_scaffolds
Cc1nnc(CNC(=O)c2ccc(CCC(C)(C)O)cc2)o1,test_scaffolds
COc1cccc(-n2cc(CN(C)C(=O)c3ccnc(N)c3)cn2)c1,test_scaffolds
CCc1cc(NCc2ccc(OC)cc2OC)n2nccc2n1,test_scaffolds
O=C(CN1CCOC1=O)N1CCN(c2ncnc3ccccc23)CC1,test_scaffolds
Cc1nn(C)cc1C(=O)N(C)Cc1csc(-c2ccccc2)n1,test_scaffolds
CCc1nc(C)c(CNc2cc(C)nc3cc(C)nn23)s1,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)CCCS(N)(=O)=O)CC1,test_scaffolds
Cc1cccnc1CN1CCN(C(=O)c2c(C)n[nH]c2C2CC2)CC1,test_scaffolds
Cc1nc(CC(=O)NCc2nc(Cc3ccccc3)no2)cs1,test_scaffolds
CN(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc2occc2c1,test_scaffolds
OCC1(O)CCCN(c2ccc3cc(Cl)ccc3n2)C1,test_scaffolds
COc1ccc(OCC2CCCN(C(=O)c3ccc(N)nc3)C2)cc1,test_scaffolds
CN(Cc1csc(-c2ccccc2)n1)C(=O)c1c(Cl)cnn1C,test_scaffolds
CC(C)(O)CCc1ccc(C(=O)NCC(O)c2cccnc2)cc1,test_scaffolds
CSc1ncccc1C(=O)N(C)CCc1scnc1C,test_scaffolds
CCc1nnc(CN(C)C(=O)c2cccc(CCC(C)(C)O)c2)o1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccc(F)cc3)C(CCO)C2)[nH]n1,test_scaffolds
CC(C)(O)CCc1ccc(C(=O)NCc2cc(C3CC3)on2)cc1,test_scaffolds
CCc1cc(NCCSc2nnnn2C)n2nc(C)c(C)c2n1,test_scaffolds
Cc1ncoc1C(=O)N(C)Cc1csc(-c2cccs2)n1,test_scaffolds
CC(C)(O)CCc1cccc(C(=O)NCC(O)c2cccnc2)c1,test_scaffolds
CCc1cc(NC2CCOCC2)n2nc(C)c(C)c2n1,test_scaffolds
CCC1(O)CCN(c2nc(N(C)C)nc3c2CCCC3)CC1O,test_scaffolds
CCCc1nc(C)c(CNc2cc(C)nc3ccnn23)s1,test_scaffolds
Cc1cc(N2CCN(Cc3ccccc3C#N)CC2)n2nccc2n1,test_scaffolds
CCN1CC2(CCCN(C(=O)Cn3nc(C)cc3N)C2)CCC1=O,test_scaffolds
COCCCN1C(=O)CCC2CN(c3ncnc4[nH]ccc34)CCC21,test_scaffolds
CN1CCN(C(=O)c2ccc(Cn3cnnn3)cc2)CC1CCO,test_scaffolds
Cn1cc(C(=O)N2CCCC2c2nc3ccc(F)cc3[nH]2)cn1,test_scaffolds
COc1cccc(OCC2CCCN(C(=O)c3ccc(N)nc3)C2)c1,test_scaffolds
CCCc1n[nH]cc1C(=O)N1CCCC2(CCC(=O)N(CC)C2)C1,test_scaffolds
Cc1nc(C(C)NC(=O)c2ccc(CCC(C)(C)O)cc2)cs1,test_scaffolds
CC(C)(O)CCc1cccc(C(=O)N2CCOC3(CCCC3)C2)c1,test_scaffolds
COCc1cc(NCCSc2nccn2C)n2nccc2n1,test_scaffolds
Cc1cc(NCc2ccc(-n3cncn3)cc2)n2nc(C)c(C)c2n1,test_scaffolds
O=C(c1c[nH]c(=O)cn1)N1CCCC1c1nc2ccc(F)cc2[nH]1,test_scaffolds
CC(Cc1cccnc1)Nc1cc(-c2ccccc2F)nc2ccnn12,test_scaffolds
COCc1nc(Cn2ccnc2-c2cc3ccccc3s2)no1,test_scaffolds
CN1CC2(CCN(c3nc(-c4ccccc4)no3)CC2)CC1=O,test_scaffolds
CCN1CC2(CCN(C(=O)c3ccc(O)c(OC)c3)CC2)OC1=O,test_scaffolds
CCc1cc(NCCCn2nc(C)nc2C)n2nccc2n1,test_scaffolds
Cc1nc(CC(=O)N2CCOC(C(F)(F)F)C2)cs1,test_scaffolds
N#Cc1ccc(C(=O)N2CCCCC2c2nc3ccc(F)cc3[nH]2)cn1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)C(C)O)CC2=O)c1,test_scaffolds
CCCCN1C(=O)CCC2CN(C(=O)CCc3cccnc3)CCC21,test_scaffolds
O=C(NC1CC1)c1ccc(CC2CCC(CN3CCOCC3)O2)cc1,test_scaffolds
Cc1cc(C)cc(CN2CCN(C(=O)C3CNC(=O)N3)CC2=O)c1,test_scaffolds
CCCN1C(=O)CCC2CN(C(=O)CCc3n[nH]c(C)n3)CCC21,test_scaffolds
Cc1cc2c(cc1-n1ccnc1-c1ccc(CO)o1)OCO2,test_scaffolds
COCCOc1cccc(CNc2cc(C)nc3c(C)c(C)nn23)c1,test_scaffolds
Cc1cc(N(C)Cc2ccc(F)cc2)n2nccc2n1,test_scaffolds
CN(CCC1(O)CCCC1)C(=O)c1ccc(CCC(C)(C)O)cc1,test_scaffolds
CN(Cc1ccc(-n2cccn2)cc1)C(=O)C1CCc2ccccc2O1,test_scaffolds
CCc1nc(C)c(C(=O)N2CCCC2c2nc3ccc(F)cc3[nH]2)o1,test_scaffolds
Cc1cc(C)cc(N2CCN(C(=O)c3cccc(C)c3O)CC2=O)c1,test_scaffolds
CN1CC2(CCCN(c3cc(N4CCCCC4)ncn3)C2)OC1=O,test_scaffolds
CN(Cc1ccc(-n2cccn2)cc1)C(=O)CC1CC2C=CC1C2,test_scaffolds
CCc1ncc(C(=O)N(C)Cc2ccc(-n3cccn3)cc2)cn1,test_scaffolds
CCC1(O)CCN(C(=O)c2cc(-c3ccccn3)n[nH]2)CC1O,test_scaffolds
CCc1cc(N2CCCC(C(=O)N3CCOCC3)C2)n2nccc2n1,test_scaffolds
Cc1nnsc1C(=O)N(C)Cc1csc(-c2ccccc2)n1,test_scaffolds
CN(CCc1cnn(C)c1)C(=O)c1ccc(CCC(C)(C)O)cc1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cc(-c3ccccc3O)on2)c1,test_scaffolds
COc1ccc(-c2cc(C(=O)NCc3cccc(F)c3)no2)cc1,test_scaffolds
CC(=O)N1CCC(CNc2nc(C)nc3c2c(C)nn3C)CC1,test_scaffolds
CCCCc1nc(-c2nccn2-c2ccc(F)c(C#N)c2)c[nH]1,test_scaffolds
CC(C)CN1C(=O)CCC2CN(c3ncnc4[nH]ccc34)CCC21,test_scaffolds
Cc1cc(CNC(=O)c2ccc(CCC(C)(C)O)cc2)n(C)n1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)C3CN(C)C(=O)N3)CC2=O)cc1C,test_scaffolds
Cc1nonc1C(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,test_scaffolds
CCN1CC2(CCN(C(=O)CC3CCc4ccccc43)CC2)CC1=O,test_scaffolds
Cc1nc(CC(=O)N2CCCC2C(=O)N2CCOCC2)cs1,test_scaffolds
CCCN1C(=O)CCC2CN(C(=O)CCc3cccnc3)CCC21,test_scaffolds
CC(C)(O)CCc1ccc(C(=O)N2CC(c3ccccn3)C2)cc1,test_scaffolds
Cc1ccccc1OCC(O)C(=O)N1CCC(c2ncc[nH]2)CC1,test_scaffolds
CN(Cc1ccc(-n2cccn2)cc1)C(=O)C(O)C1CCCCC1,test_scaffolds
CCc1cc(NCC(CC)N2CCOCC2)n2nc(C)c(C)c2n1,test_scaffolds
CC(C)n1cc(C(=O)N(C)Cc2csc(-c3ccccc3)n2)cn1,test_scaffolds
Cc1nc(CCC(=O)N2CCC3C(CCC(=O)N3CC(C)C)C2)n[nH]1,test_scaffolds
CCc1cc(N2CCN(Cc3ccccc3F)CC2)n2nccc2n1,test_scaffolds
CC(C)(O)CCc1ccc(C(=O)N2CCOC3(CCCC3)C2)cc1,test_scaffolds
CNc1nc(C)cc(N2CCN(Cc3ccsc3)C(CCO)C2)n1,test_scaffolds
CC(NC(=O)c1ccc(CCC(C)(C)O)cc1)c1cnccn1,test_scaffolds
CN(Cc1nc(-c2ccccc2)no1)C(=O)CCCc1cn[nH]c1,test_scaffolds
Cc1cc2n(n1)CCN(c1nc(C3CCCC3)nc3c1cnn3C)C2,test_scaffolds
Cc1nnc(CNc2nc(-c3cccnc3)nc3c2c(C)nn3C)o1,test_scaffolds
CCc1cc(NC(CCO)c2ccc(OC)cc2)n2nccc2n1,test_scaffolds
CC(C)c1cc(NC2CCOCC2)n2nccc2n1,test_scaffolds
c1ccc2[nH]c(C3CCCN(Cc4ccc(-c5cc[nH]n5)o4)C3)nc2c1,test_scaffolds
OCCOCCNc1cc(Cl)c2cc[nH]c2n1,test_scaffolds
CC(C)(O)CCc1cccc(C(=O)N2CCC3(CCO3)CC2)c1,test_scaffolds
Cc1cc(NC(CO)c2ccccc2)n2nc(C)cc2n1,test_scaffolds
CCC1(O)CCN(C(=O)c2nc(C)ncc2Cl)CC1O,test_scaffolds
Cc1cc(NCc2ccc(S(=O)(=O)N(C)C)cc2)n2nccc2n1,test_scaffolds
Cc1csc(CNc2cc(-c3ccc(F)cc3)nc3ccnn23)n1,test_scaffolds
N#Cc1cnn2cc(-c3cc(NC4CCCC4)nc4[nH]ccc34)cnc12,test_scaffolds
Cc1cc(C)n(C(C)CNC(=O)c2cccc(CCC(C)(C)O)c2)n1,test_scaffolds
CCc1cc(NCc2cc(-c3ccccc3OC)no2)n2nccc2n1,test_scaffolds
CCc1cc(NCc2cc(F)c(OC)c(F)c2)n2nccc2n1,test_scaffolds
COc1cc(N2CCN(Cc3ccsc3)C(CCO)C2)nc(N)n1,test_scaffolds
Cn1ncc(N2CCOC(CCNC(=O)CO)C2)cc1=O,test_scaffolds
Cc1cccc(CN2CCN(C(=O)CCn3cnnc3)CC2)c1,test_scaffolds
Cc1ccc(-c2cc(NCc3cccnc3)nc3[nH]ccc23)c(C)n1,test_scaffolds
Cc1cc(C)cc(CN2CCN(C(=O)c3ccc(CO)o3)CC2=O)c1,test_scaffolds
CCCc1cc(NCc2nc(COC)no2)n2nccc2n1,test_scaffolds
CCc1cc(NCCC(=O)N2CCOCC2)n2nccc2n1,test_scaffolds
COCc1cc(NCCN2CCOCC2)n2nccc2n1,test_scaffolds
Cc1nn(C)c2ncnc(N(C)Cc3cc(C(C)C)on3)c12,test_scaffolds
CCc1cc(NCc2cc(F)c(F)c(F)c2)n2nccc2n1,test_scaffolds
Cc1cc(NCCN2CCNC2=O)n2nc(C)cc2n1,test_scaffolds
CCC1(O)CCN(C(=O)c2cc3ccccc3n(C)c2=O)CC1O,test_scaffolds
Cc1cccc(CN2CCN(C(=O)CCCS(N)(=O)=O)CC2)c1,test_scaffolds
O=C(C1CCOCC1)N1CCCC1c1nc2ccc(F)cc2[nH]1,test_scaffolds
CC(C)n1cc(C(=O)N2CCN(CC=Cc3ccccc3)CC2)cn1,test_scaffolds
CC(C)(O)CCc1ccc(CN2CCN(C(N)=O)CC2)cc1,test_scaffolds
Cc1cc(NC(CO)c2ccccc2)n2nc(C)c(C)c2n1,test_scaffolds
CC(C)(O)CCc1cccc(C(=O)NCc2cc(C3CC3)on2)c1,test_scaffolds
CCCc1cc(NC(C)c2ccc(-n3cncn3)cc2)n2nccc2n1,test_scaffolds
Cc1cc(NCc2noc(-c3c(F)cccc3F)n2)n2nccc2n1,test_scaffolds
CCCc1cc(NCc2ccc3nonc3c2)n2nccc2n1,test_scaffolds
CN(Cc1csc(-c2ccccc2)n1)C(=O)c1cnn(C)c1,test_scaffolds
Cc1nn2c(NCCc3cnccn3)cc(-c3ccccc3)nc2c1C,test_scaffolds
Cc1cnn(C(C)CNC(=O)c2cccc(CCC(C)(C)O)c2)c1,test_scaffolds
CN(C)c1nc(CNC(=O)c2ccc(CCC(C)(C)O)cc2)cs1,test_scaffolds
Cc1cc(C)n(Cc2ccc(C(=O)NCCN3CCOC3=O)cc2)n1,test_scaffolds
CCc1cc(NCc2noc(-c3ccccc3)n2)n2nccc2n1,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2cc[nH]c2)C(C)C1,test_scaffolds
O=C1CC2(CCN(c3ncccn3)CC2)CN1Cc1ccccc1,test_scaffolds
CCc1cc(NCc2cc(-c3cccc(OC)c3)no2)n2nccc2n1,test_scaffolds
COCCC(=O)N1CCCC1c1nc2ccc(F)cc2[nH]1,test_scaffolds
Cc1cc(NCCc2nnc(C)s2)n2nccc2n1,test_scaffolds
CC(C)c1nc(N2CCC3C(CCC(=O)N3CCCCO)C2)no1,test_scaffolds
O=S(=O)(N1CCCCCC1)N1CCC(O)C(O)C1,test_scaffolds
Cc1cc(NCc2ccc(S(N)(=O)=O)cc2)n2nc(C)cc2n1,test_scaffolds
Cc1nc(CCC(=O)N2CCCC(O)(CO)C2)n[nH]1,test_scaffolds
CCCCN1C(=O)CCC2CN(C(=O)c3cccnn3)CCC21,test_scaffolds
Cc1cc(NCCN2CCOCC2)n2nc(C)c(C)c2n1,test_scaffolds
CCc1cc(NCCN2CCNC2=O)n2nc(C)c(C)c2n1,test_scaffolds
O=C(NCc1cc(N2CCOCC2)ncn1)c1ccn2nnnc2c1,test_scaffolds
CCCc1nnsc1C(=O)NCCc1cc(N2CCCC2)ncn1,test_scaffolds
CSc1ncc(C(=O)N(C)Cc2ccc(-n3cccn3)cc2)cn1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N3CCCC3c3ccccn3)[nH]n2)s1,test_scaffolds
Cc1c[nH]c(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c1,test_scaffolds
CC(C)Cc1noc(CN(C)c2cc(C(C)C)nc3ccnn23)n1,test_scaffolds
Cc1cccnc1CN1CCN(C(=O)CCCc2cccs2)CC1,test_scaffolds
Cc1cc(=O)[nH]c(NCCNc2cc(C)nc3ccnn23)n1,test_scaffolds
COc1ccccc1OC(C)C(=O)N1CCCC(C)C1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CC(=O)NCCN1CCNC1=O,test_scaffolds
CCn1cncc1Cn1ccnc1-c1cccc(OC)c1OC,test_scaffolds
Cc1nc(C)n(CCCNC(=O)Cc2csc(C)n2)n1,test_scaffolds
CN1CC2(CCCN(c3cc(N4CCC(O)CC4)ncn3)C2)OC1=O,test_scaffolds
CCc1cc(NCc2ccc(CO)cc2)n2nccc2n1,test_scaffolds
COCCOC(=O)N1CCCC1c1nc2ccc(C)cc2[nH]1,test_scaffolds
Cc1cc(NC2CC(=O)N(Cc3ccccc3)C2)n2nc(C)c(C)c2n1,test_scaffolds
Cc1ccc(C(C)NC(=O)C2CCCN(S(C)(=O)=O)C2)c(C)c1,test_scaffolds
COC(=O)C1CCN(C(=O)C(C)Oc2cc(C)ccc2C)CC1,test_scaffolds
COc1cc(Cl)c(CNC(=O)C2CC2)cc1OC,test_scaffolds
CCC(=O)N1CCN(c2cc(-n3ccnc3C)ncn2)CC1,test_scaffolds
CCCC(=O)N1CCN(c2cc(-n3ccnc3C)ncn2)CC1,test_scaffolds
Cc1nn(C)c2ncnc(NC3(c4ccccc4Cl)CC3)c12,test_scaffolds
COc1ccccc1OC1CCN(C(=O)c2c[nH]c(=O)[nH]c2=O)CC1,test_scaffolds
CC(C)c1cc(NCc2ccc(S(N)(=O)=O)cc2)n2nccc2n1,test_scaffolds
CC(C)(O)CCc1cccc(C(=O)NCCC2(O)CCCC2)c1,test_scaffolds
CN(Cc1csc(-c2cccs2)n1)C(=O)CCn1cnnn1,test_scaffolds
Cc1cc(NCCSc2nccn2C)n2nc(C)c(C)c2n1,test_scaffolds
CCOc1c(CN(C)c2cc(C)nc3ccnn23)cccc1OC,test_scaffolds
CC(=O)C1(c2ccccc2)CCN(C(=O)c2cccc(C#N)c2)CC1,test_scaffolds
Cc1nonc1C(=O)N1CCCCC1c1nc2ccc(F)cc2[nH]1,test_scaffolds
CCCc1cc(NC(CO)c2ccccc2)n2nccc2n1,test_scaffolds
Cc1cc(NC(C)c2nc(-c3ccncc3)no2)n2nc(C)c(C)c2n1,test_scaffolds
CCc1ocnc1C(=O)N1CCN(c2nc3ccccc3s2)CC1,test_scaffolds
COC(=O)N1CCN(Cc2ccc(CCC(C)(C)O)cc2)CC1,test_scaffolds
O=C(CO)N1CCN(Cc2ccc(F)c(F)c2)C(CCO)C1,test_scaffolds
Cc1nn(-c2ccccc2)c(N)c1-c1ccnc2[nH]ccc12,test_scaffolds
CCn1cncc1Cn1ccnc1-c1nccn1C,test_scaffolds
CC(C)(O)CCc1cccc(C(=O)NCCc2cccnc2)c1,test_scaffolds
O=C(c1ccc(-n2cnnc2)cc1)N1CCCCC1c1ccccn1,test_scaffolds
Cc1cc(NCc2ccc(C#N)cc2)n2nc(C)cc2n1,test_scaffolds
COCc1ncc(CN2CCC(Oc3cccc(C)c3)CC2)cn1,test_scaffolds
Cc1cc(NCCc2nc3c(s2)CCCC3)n2nccc2n1,test_scaffolds
COCc1cc(NCc2ccccc2C(F)(F)F)n2nccc2n1,test_scaffolds
O=C(NCCNc1ccc2cc[nH]c2n1)c1cccnc1,test_scaffolds
Cc1cc(CC(=O)N(C)Cc2csc(-c3ccccc3)n2)on1,test_scaffolds
CCn1nc(C)cc1C(=O)N(C)Cc1csc(-c2ccccc2)n1,test_scaffolds
O=C(CO)N1CCC2C(CCC(=O)N2CCc2ccccn2)C1,test_scaffolds
CCc1cc(NCc2cc(-c3ccccc3F)no2)n2nccc2n1,test_scaffolds
Cc1nn(C)c2ncnc(NCC3CCN(C(=O)C(C)C)CC3)c12,test_scaffolds
COc1cccc(CN2CCN(C(=O)C(O)C(C)C)CC2=O)c1,test_scaffolds
NC(=O)CN1CCN(Cc2ccc(F)c(F)c2)C(CCO)C1,test_scaffolds
Cc1nccn1-c1cc(N2CCN(C(=O)C(C)C)CC2)ncn1,test_scaffolds
CC(C)C(=O)Nc1nnc(S(=O)(=O)N2CCOCC2)s1,test_scaffolds
CC(=O)N1CCN(c2ccnc(N3CCOCC3)n2)CC1,test_scaffolds
CC(=O)NCCNc1cc(N2CCOCC2)nc(C)n1,test_scaffolds
O=C(Nc1cccc(F)c1)c1ccc(Oc2ncccn2)cc1,test_scaffolds
COc1cccc(CNC(=O)Cc2cc(C)ccc2C)c1,test_scaffolds
O=C(Nc1ccccc1F)c1ccc(Oc2ncccn2)cc1,test_scaffolds
CCCC(=O)N1CCN(c2ccnc(N3CCOCC3)n2)CC1,test_scaffolds
COc1cccc(NC(=O)c2ccc(Oc3ncccn3)cc2)c1,test_scaffolds
O=C(Nc1nc2ccccc2s1)c1ccc(Oc2ncccn2)cc1,test_scaffolds
CC(C)(C)C(=O)N1CCN(c2ccnc(N3CCOCC3)n2)CC1,test_scaffolds
NC(=O)c1ccc(NC(=O)c2ccc(Oc3ncccn3)cc2)cc1,test_scaffolds
Cc1ccccc1C(C)NC(=O)c1ccc(Cn2ccnc2)cc1,test_scaffolds
CN(C)S(=O)(=O)N1CCCC(C(=O)NCc2ccccc2F)C1,test_scaffolds
CNC(=O)CCc1cc(S(=O)(=O)N2CCCC2)ccc1OC,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(=O)N(C)C,test_scaffolds
CCC(=O)N1CCN(c2ccnc(N3CCOCC3)n2)CC1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(OC)c(C)c2)cc1,test_scaffolds
CC(C)CC(=O)NCCNc1cc(N2CCOCC2)ncn1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(C)cc2C)cc1,test_scaffolds
CCC(CC)C(=O)N1CCN(c2ccnc(N3CCOCC3)n2)CC1,test_scaffolds
Cc1ncn(-c2cc(N3CCN(C(=O)CC(C)C)CC3)ncn2)c1C,test_scaffolds
CCOc1ccc(C(F)(F)F)cc1-n1ccnc1-c1c[nH]cn1,test_scaffolds
Cc1cnn(CCNC(=O)c2ccc(CCC(C)(C)O)cc2)c1,test_scaffolds
Cc1cc2nc(C(C)C)cc(NCc3ccc(CO)cc3)n2n1,test_scaffolds
COc1ccc(CN(C)c2cc(C)nc3c(C)c(C)nn23)cc1O,test_scaffolds
Cc1cc(NCC2Cc3ccccc3CN2C)n2nc(C)c(C)c2n1,test_scaffolds
Cc1cc(NCc2ccccc2-n2cncn2)n2nc(C)c(C)c2n1,test_scaffolds
CC(=O)C1(c2ccccc2)CCN(C(=O)CCCn2cnnn2)CC1,test_scaffolds
CC(Cn1cccn1)NC(=O)c1cccc(CCC(C)(C)O)c1,test_scaffolds
CN(CCn1cccn1)C(=O)c1cccc(CCC(C)(C)O)c1,test_scaffolds
CCn1cc(CN2CCN(c3ccccc3C)CC2C)cc1C#N,test_scaffolds
Cc1nc(NC2CC3C(=O)NCC(=O)N3C2)c2c(C)nn(C)c2n1,test_scaffolds
FC(F)(F)c1nc2nccc(-c3ccncc3)n2n1,test_scaffolds
CCOC(=O)CSc1nc2nccc(-c3ccncc3)n2n1,test_scaffolds
CNC(=O)c1noc(CNc2cc(C(C)C)nc3cc(C)nn23)n1,test_scaffolds
O=c1[nH]c(NCC2CCCO2)nc2nccc(-c3ccccc3)c12,test_scaffolds
COc1c(F)cc(CNc2cc(C)nc3cc(C)nn23)cc1F,test_scaffolds
Cc1cc(=O)c(C(=O)N2CCCC(COc3ccc(F)cc3)C2)c[nH]1,test_scaffolds
Cc1ccc(-c2ccnc3nc(NCC4CCCO4)[nH]c(=O)c23)cc1,test_scaffolds
O=c1[nH]c(NCC2CCCO2)nc2nccc(-c3ccc(F)cc3)c12,test_scaffolds
O=c1[nH]c(NCc2ccccc2)nc2nccc(-c3ccccn3)c12,test_scaffolds
O=c1[nH]c(NCCc2ccccc2)nc2nccc(-c3ccccn3)c12,test_scaffolds
O=c1[nH]c(NCc2ccco2)nc2nccc(-c3ccncc3)c12,test_scaffolds
O=c1[nH]c(N2CCCC2)nc2nccc(-c3cccs3)c12,test_scaffolds
CC1CCCN(c2nc3nccc(-c4ccsc4)c3c(=O)[nH]2)C1,test_scaffolds
CN(C)S(=O)(=O)N1CCCC(C(=O)NCc2cccc(F)c2)C1,test_scaffolds
CCCCC(=O)N1CCN(c2ccnc(N3CCOCC3)n2)CC1,test_scaffolds
CC1=CC(C)(C)Nc2c(C(=O)N3CCCCCC3)cc(C)cc21,test_scaffolds
Cc1ccc(Oc2cccc(C(=O)Nc3ccncc3)c2)nn1,test_scaffolds
COc1ccccc1CNC(=O)Cc1ccc(C)cc1C,test_scaffolds
Cc1ccccc1NC(=O)c1ccc(Oc2ncccn2)cc1,test_scaffolds
COc1ccccc1C(C)NC(=O)c1ccc(Cn2ccnc2)cc1,test_scaffolds
CCCC(=O)N1CCN(c2cc(-n3cnc(C)c3C)ncn2)CC1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1ccc(Oc2ncccn2)cc1,test_scaffolds
CC(C)(C)C(=O)NCCNc1cc(N2CCOCC2)ncn1,test_scaffolds
CCC(=O)NCCNc1cc(N2CCOCC2)nc(C)n1,test_scaffolds
CCC(=O)N1CCN(c2cc(-n3cnc(C)c3C)nc(C)n2)CC1,test_scaffolds
CC(=O)N1CCN(c2cc(-n3cnc(C)c3C)ncn2)CC1,test_scaffolds
CC(=O)N1CCN(c2cc(-n3cnc(C)c3C)nc(C)n2)CC1,test_scaffolds
COc1ccc(CC(=O)NCc2ccccc2OC)cc1C,test_scaffolds
O=C(COc1cccc2c1CCCC2)Nc1cccnc1,test_scaffolds
CSc1ccc(-c2ccnc(N3CCCC3)n2)cc1,test_scaffolds
COc1ccc(-c2ccnc(N3CCCC3)n2)cc1OC,test_scaffolds
c1ccc2c(c1)CCN(c1nccc(-c3ccncc3)n1)C2,test_scaffolds
c1cncc(-c2ccnc(N3CCc4ccccc43)n2)c1,test_scaffolds
CC1Cc2ccccc2N1c1nccc(-c2cccnc2)n1,test_scaffolds
C(=Cc1ccnc(N2CCOCC2)n1)c1ccccc1,test_scaffolds
COc1ccc(C=Cc2ccnc(N3CCOCC3)n2)cc1,test_scaffolds
COc1ccc(C=Cc2ccnc(N3CCOCC3)n2)c(OC)c1,test_scaffolds
CN1CCN(C(=O)C2Cc3ccccc3CN2C)CC1,test_scaffolds
CN1Cc2ccccc2CC1C(=O)N1CCOCC1,test_scaffolds
CCN1CCN(C(=O)C2Cc3ccccc3CN2C)CC1,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)NCc3cccc(Cl)c3)cc21,test_scaffolds
CC1CC(=O)c2cc(C(=O)NCc3cccc(F)c3)c(=O)[nH]c2C1,test_scaffolds
O=C1CC(c2cccs2)Cc2[nH]c(=O)c(C(=O)NCC3CC3)cc21,test_scaffolds
O=C(NCCCc1ccco1)c1cc2c([nH]c1=O)CCCC2,test_scaffolds
O=C(NC1CCCCCC1)c1cc2c([nH]c1=O)CCC2,test_scaffolds
O=C1CCCc2[nH]c(=O)c(C(=O)NCCCN3CCOCC3)cc21,test_scaffolds
Cc1ncn(-c2cc(N3CCN(C(=O)C(C)(C)C)CC3)ncn2)c1C,test_scaffolds
CCCC(=O)N1CCN(c2cc(-n3cnc(C)c3C)nc(C)n2)CC1,test_scaffolds
Cc1ncn(-c2cc(NCCNC(=O)c3ccco3)ncn2)c1C,test_scaffolds
CCC(=O)Nc1nnc(S(=O)(=O)N2CCOCC2)s1,test_scaffolds
c1ccc(Cn2nnc(C3(c4ccccc4)CCC3)n2)cc1,test_scaffolds
Cc1ncc2c(c1-c1noc(-c3ccccc3)n1)CCC2,test_scaffolds
COCCc1nnc(-c2c(C)ncc3c2-c2ccccc2OC3)o1,test_scaffolds
Cc1ccoc1C(=O)N1CCC(CNC(=O)OCC(C)C)C(O)C1,test_scaffolds
COc1cccc(CNc2cc(C)nc3cc(C)nn23)c1OC,test_scaffolds
Cn1cc(CCC(=O)N2CCN(Cc3cccc(F)c3)CC2)cn1,test_scaffolds
O=C(CCO)N1CCN(Cc2ccc(F)c(F)c2)C(CCO)C1,test_scaffolds
CNC(=O)c1noc(CNc2cc(C)nc3ccnn23)n1,test_scaffolds
Cc1ccncc1-c1cc(NCc2cccnc2)nc2[nH]ccc12,test_scaffolds
Cc1nn(C)c2nc(-c3ccccn3)nc(N3CCCOCC3)c12,test_scaffolds
NS(=O)(=O)c1ccsc1C(=O)N1CCCC1c1ccccn1,test_scaffolds
CN(C)C(=O)N1CCN(Cc2ccc(CCC(C)(C)O)cc2)CC1,test_scaffolds
Cn1ncc2c(NCc3ccncc3)nc(-c3ccncc3)nc21,test_scaffolds
CCn1cncc1Cn1ccnc1-c1ccc(SC)cc1,test_scaffolds
CN(CCc1cn[nH]c1)C(=O)c1cccc(CCC(C)(C)O)c1,test_scaffolds
COc1ccc(C(=O)N(C)Cc2cc(-c3ccccc3)no2)o1,test_scaffolds
COCC(=O)N1CCC2(CC1)CC(=O)N(Cc1ccccc1)C2,test_scaffolds
COc1ccc(CNc2cc(C)nc3cc(C)nn23)c(OC)c1,test_scaffolds
CCc1cc(N(C)Cc2ccccc2)n2nccc2n1,test_scaffolds
CCCc1cc(NCCCN2CCCC2=O)n2nccc2n1,test_scaffolds
COCc1cc(NCc2cc(F)ccc2F)n2nccc2n1,test_scaffolds
Cc1nn(CCNC(=O)c2cccc(CCC(C)(C)O)c2)c(C)c1C,test_scaffolds
Nc1cc(NC2CCCN(c3nc4ccccc4s3)C2)ncn1,test_scaffolds
O=C(CCn1cnnc1)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
CCCc1n[nH]cc1C(=O)N1CCCC1c1nc2ccc(F)cc2[nH]1,test_scaffolds
CC(C)(O)CCc1cccc(C(=O)N2CCCC2c2ccccn2)c1,test_scaffolds
CCn1c(C)cc(C(=O)N2CCCCC2c2ccccn2)c1C,test_scaffolds
Cc1cc(NC(CCO)c2ccccc2)n2nc(C)c(C)c2n1,test_scaffolds
CC1CC(=O)c2cc(C(=O)NCCCN3CCOCC3)c(=O)[nH]c2C1,test_scaffolds
Cc1ccc(CNC(=O)c2cc3c([nH]c2=O)CC(C)CC3=O)cc1,test_scaffolds
COc1ccccc1CNC(=O)c1cc2c([nH]c1=O)CC(C)CC2=O,test_scaffolds
Cc1ccnc(NC(=O)c2cc3c([nH]c2=O)CC(C)CC3=O)c1,test_scaffolds
Cc1ccc(CNC(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)cc1,test_scaffolds
Cc1cc(CNc2nc(C3CCCC3)nc3c2cnn3C)no1,test_scaffolds
Cc1ccnc(NC(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)c1,test_scaffolds
N#Cc1nnc2ncnn2c1C=Cc1ccc(F)cc1,test_scaffolds
Cc1nc2ncnn2c2ccn(-c3ccncc3)c(=O)c12,test_scaffolds
Cc1nc2nc(C)c3c(=O)n(CCCN4CCOCC4)ccc3n2n1,test_scaffolds
Cc1nc2nc(C)c3c(=O)n(Cc4ccccn4)ccc3n2n1,test_scaffolds
CSc1nc2nc(C)c3c(=O)n(Cc4ccccn4)ccc3n2n1,test_scaffolds
CSc1nc2nc(C)c3c(=O)n(-c4ccncc4)ccc3n2n1,test_scaffolds
O=c1c2nnc3ccnn3c2ncn1C1CCCCC1,test_scaffolds
CC1CCCCC1n1cnc2c(nnc3ccnn32)c1=O,test_scaffolds
CC1CCCC(n2cnc3c(nnc4ccnn43)c2=O)C1C,test_scaffolds
O=c1c2nnc3ccnn3c2ncn1CCN1CCOCC1,test_scaffolds
CCOC(=O)c1c(N)nc2c(-c3ccccc3)c(C)nn2c1SC,test_scaffolds
COC(=O)c1cnc2c(-c3ccccc3)c(C)nn2c1C,test_scaffolds
COC(=O)c1c(C)nc(C)c2c(=O)n(C3CCCC3)ccc12,test_scaffolds
COC(=O)c1c(C)nc(C)c2c(=O)n(Cc3ccccc3)ccc12,test_scaffolds
COC(=O)c1c(C)nc(C)c2c(=O)n(Cc3ccco3)ccc12,test_scaffolds
COC(=O)c1c(C)nc(C)c2c(=O)n(Cc3cccc(F)c3)ccc12,test_scaffolds
Cc1c(-c2ccnc(N3CCCC3)n2)nnc2ncnn12,test_scaffolds
Cc1nc2nnc(-c3ccnc(N4CCCC4)n3)c(C)n2n1,test_scaffolds
CCc1nc2nnc(-c3ccnc(N4CCCC4)n3)c(C)n2n1,test_scaffolds
CSc1nc2nnc(-c3ccnc(N4CCCC4)n3)c(C)n2n1,test_scaffolds
COCc1nc2nnc(-c3ccnc(N4CCCC4)n3)c(C)n2n1,test_scaffolds
CCC1(O)CCN(C(=O)COc2ccc(F)c(Cl)c2)CC1O,test_scaffolds
CC(C)c1cc(NCC(C)N2CCOCC2)n2nccc2n1,test_scaffolds
CN1CCN(C(=O)c2cncc(-c3ccnc4[nH]ccc34)n2)CC1,test_scaffolds
CCCC(=O)N1CCCC2(CCC(=O)N(Cc3cccnc3)C2)C1,test_scaffolds
CCCc1nc(NCc2cc(-c3ccco3)on2)c2cnn(C)c2n1,test_scaffolds
Cc1oncc1C(=O)Nc1nn(C)c2cccc(OC(C)C)c12,test_scaffolds
O=C(c1cc[nH]c1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1,test_scaffolds
CC(C)(O)CCc1cccc(C(=O)NCc2cnn3ccccc23)c1,test_scaffolds
Cc1nnc(C(C)NC(=O)c2cccc(CCC(C)(C)O)c2)o1,test_scaffolds
CC(=O)C1(c2ccccc2)CCN(C(=O)c2ccn3nnnc3c2)CC1,test_scaffolds
CN(Cc1cc(-c2ccccc2)no1)C(=O)c1ccc2c(c1)CCO2,test_scaffolds
COC(=O)NC(C)C(=O)N1CCN(Cc2cccc(C)c2)CC1,test_scaffolds
CN(Cc1csc(-c2ccccc2)n1)C(=O)C1(C)CCCCO1,test_scaffolds
CC1(C(=O)N2CCN(c3nc4ccccc4s3)CC2)CCCCO1,test_scaffolds
CCc1cc(NCc2ccccc2-n2ccnc2)n2nccc2n1,test_scaffolds
Cc1cc(NCc2cc(F)cc(C(F)(F)F)c2)n2nccc2n1,test_scaffolds
CN(Cc1ccc(-n2cccn2)cc1)C(=O)c1cc2ccccc2n1C,test_scaffolds
CC(=O)Nc1ccc(-c2nccn2Cc2cncn2CC(C)C)cc1,test_scaffolds
COc1ccc(CN(C)c2cc(C)nc3ccnn23)cc1,test_scaffolds
Cc1cc2nc(-c3ccccc3)cc(NC(C)Cc3cnccn3)n2n1,test_scaffolds
Cc1nc(C)c(-c2cc(NCc3cccnc3)nc3[nH]ccc23)s1,test_scaffolds
CCc1cc(N2CCC(N3CCOCC3)CC2)n2nc(C)c(C)c2n1,test_scaffolds
CCc1nc(C)c(C(=O)N(C)Cc2csc(-c3ccccc3)n2)o1,test_scaffolds
CCCN1C(=O)CCC2CN(C(=O)Cc3cnc(C)[nH]c3=O)CCC21,test_scaffolds
CCn1nc(CNc2cc(C)nc3ccnn23)c2ccccc21,test_scaffolds
CCc1cc(NCc2nc(C(N)=O)no2)n2nccc2n1,test_scaffolds
Cc1ncsc1CCN(C)Cc1cccc2nonc12,test_scaffolds
O=c1c2cnc3ncnn3c2ccn1Cc1ccc2c(c1)OCCCO2,test_scaffolds
c1ccc(-c2ccnc3nc(-c4ccc5c(c4)OCCCO5)nn23)cc1,test_scaffolds
COC(=O)Cc1nn(-c2ccccc2)c2c1nnc1ccnn12,test_scaffolds
COC(=O)Cc1nn(-c2ccc(Cl)cc2)c2c1nnc1ccnn12,test_scaffolds
COC(=O)Cc1nn(-c2ccc(F)cc2)c2c1nnc1ccnn12,test_scaffolds
COC(=O)Cc1nn(-c2ccc(OC)cc2)c2c1nnc1ccnn12,test_scaffolds
COC(=O)Cc1nn(-c2nc(C)cc(C)n2)c2c1nnc1ncnn12,test_scaffolds
Nc1csc(-c2nnc3c(-c4ccccc4)cnn3c2N)n1,test_scaffolds
Cc1nn2c(N)c(-c3nc(N)cs3)nnc2c1-c1ccccc1,test_scaffolds
CCc1nn2c(N)c(-c3nc(N)cs3)nnc2c1-c1ccccc1,test_scaffolds
Cc1nn2c(N)c(-c3nc(N)cs3)nnc2c1-c1ccc(F)cc1,test_scaffolds
Nc1csc(-c2nnc3c(-c4ccc(Cl)cc4)cnn3c2N)n1,test_scaffolds
Nc1csc(-c2nnc3c(-c4ccc(F)cc4)cnn3c2N)n1,test_scaffolds
Cc1nn(C)cc1-c1ccnc(N2c3ccccc3CC2C)n1,test_scaffolds
Cc1nn(C)cc1-c1ccnc(N2CCCCC2)n1,test_scaffolds
Cc1nn(C)cc1-c1ccnc(N2CCC(C)CC2)n1,test_scaffolds
Cc1nn(C)cc1-c1ccnc(N2CCCC(C)C2)n1,test_scaffolds
Cc1nn(C)cc1-c1ccnc(N2CC(C)CC(C)C2)n1,test_scaffolds
CCOC(=O)C1CCN(c2nccc(-c3cn(C)nc3C)n2)CC1,test_scaffolds
Cc1nn(C)cc1-c1ccnc(N2CCC(C(N)=O)CC2)n1,test_scaffolds
Cc1nn(C)cc1-c1ccnc(Nc2nc(C)c3ccccc3n2)n1,test_scaffolds
Cc1ccc2nc(Nc3nccc(-c4cn(C)nc4C)n3)nc(C)c2c1,test_scaffolds
Cc1nn(C)cc1-c1ccnc(Nc2nc(C)c3cccc(C)c3n2)n1,test_scaffolds
COC(=O)Cc1nn(-c2ccc(C)cc2)c2c1nnc1ccnn12,test_scaffolds
COC(=O)Cc1nn(C)c2c1nnc1nc(-c3cccs3)nn12,test_scaffolds
COC(=O)Cc1nn(C)c2c1nnc1c(-c3ccccc3)cnn12,test_scaffolds
COC(=O)Cc1nn(C)c2c1nnc1c(-c3ccc(F)cc3)cnn12,test_scaffolds
COC(=O)Cc1nn(C)c2c1nnc1c(-c3ccc(C)cc3)cnn12,test_scaffolds
COC(=O)Cc1nn(C)c2c1nnc1c(-c3ccccc3)c(C)nn12,test_scaffolds
CCc1cc(NCc2ccc(F)c(F)c2)n2nccc2n1,test_scaffolds
Cc1cc(NCC2(CN3CCOCC3)CC2)n2nc(C)cc2n1,test_scaffolds
Cc1nc(CC(=O)N(C)Cc2cnc(-c3ccccc3)s2)cs1,test_scaffolds
CCC1(O)CCN(C(=O)CCCOCc2ccccc2)CC1O,test_scaffolds
Cc1cc(NCc2ccc3c(c2)nc(C)n3C)n2nccc2n1,test_scaffolds
CCCc1nc(C)c(CNC(=O)Cc2csc(C)n2)s1,test_scaffolds
O=C(CCC(F)(F)F)N1CCCC1c1nc2ccc(F)cc2[nH]1,test_scaffolds
Cc1cc2nc(C(C)C)cc(N(C)Cc3cccc(O)c3)n2n1,test_scaffolds
Cc1nc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c(C)o1,test_scaffolds
O=C(Nc1ccccc1-c1ccccc1)N1CCC(O)C(O)C1,test_scaffolds
CCc1cc(NCc2cccc(C(=O)N(C)C)c2)n2nccc2n1,test_scaffolds
Cc1cc(C)n(CCN(C)C(=O)c2ccc(CCC(C)(C)O)cc2)n1,test_scaffolds
CCCCC(=O)N1CCCC2(CCC(=O)N(Cc3cccnc3)C2)C1,test_scaffolds
CCCc1nnsc1C(=O)N(C)Cc1ccc(-n2cccn2)cc1,test_scaffolds
CCc1nnc(CNC(=O)c2ccc(CCC(C)(C)O)cc2)s1,test_scaffolds
CCOCCC(=O)N1CCC2(CC1)CC(=O)N(Cc1ccccc1)C2,test_scaffolds
CCc1nnc(CN(C)C(=O)c2ccc(CCC(C)(C)O)cc2)o1,test_scaffolds
COC(=O)Cc1nn(-c2cccc(F)c2)c2c1nnc1ccnn12,test_scaffolds
Cc1nc(N2CCCC2)ncc1-c1cc(=O)n(Cc2ccccc2)[nH]1,test_scaffolds
Cc1nc(N2CCOCC2)ncc1-c1cc(=O)n(-c2ccccn2)[nH]1,test_scaffolds
O=c1[nH]ccc2c1cnc1nc(C3CCCCC3)nn12,test_scaffolds
Nn1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O,test_scaffolds
Cn1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O,test_scaffolds
CCn1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O,test_scaffolds
CCCn1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O,test_scaffolds
CCCCn1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O,test_scaffolds
CC(C)Cn1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O,test_scaffolds
CC(C)n1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O,test_scaffolds
CC(C)(C)n1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O,test_scaffolds
O=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1CCO,test_scaffolds
CC(C)CCn1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O,test_scaffolds
O=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1CCCO,test_scaffolds
COCCCn1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O,test_scaffolds
COCCn1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O,test_scaffolds
CC(C)(CO)n1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O,test_scaffolds
CN(C)n1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O,test_scaffolds
O=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1-c1cc[nH]n1,test_scaffolds
Cc1cc(-n2ccc3c(cnc4nc(C5CCCCC5)nn43)c2=O)n[nH]1,test_scaffolds
COCc1nc2ncc3c(=O)n(Cc4ccccn4)ccc3n2n1,test_scaffolds
O=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1-n1cnnc1,test_scaffolds
COCc1nc2ncc3c(=O)n(-c4c[nH]ccc4=O)ccc3n2n1,test_scaffolds
COCc1nc2ncc3c(=O)n(-c4ccncc4)ccc3n2n1,test_scaffolds
CC(=O)Nn1ccc2c(cnc3nc(C4CCCCC4)nn32)c1=O,test_scaffolds
Cn1cnnc1SCC(=O)N1CCn2c1nc1ccccc12,test_scaffolds
O=C(CSc1nc2ccccc2[nH]1)N1CCn2c1nc1ccccc12,test_scaffolds
CC1=C(C(=O)N2CCOCC2)Cn2nc(C)nc2N1,test_scaffolds
CCc1nc2n(n1)CC(C(=O)N1CCOCC1)=C(C)N2,test_scaffolds
CSc1nc2n(n1)CC(C(=O)N1CCOCC1)=C(C)N2,test_scaffolds
CCSc1nc2n(n1)CC(C(=O)N1CCOCC1)=C(C)N2,test_scaffolds
Cc1nc(N2CCOCC2)ncc1C(=O)NCCC1=CCCCC1,test_scaffolds
Cc1nc(N2CCCC2)ncc1C(=O)NCCc1ccccc1,test_scaffolds
COc1ccccc1CCNC(=O)c1cnc(N2CCCC2)nc1C,test_scaffolds
COc1ccc(CCNC(=O)c2cnc(N3CCCC3)nc2C)cc1,test_scaffolds
O=c1c2nnc3ncnn3c2ccn1CCc1ccccc1,test_scaffolds
COc1ccccc1CCn1ccc2c(nnc3ncnn32)c1=O,test_scaffolds
COc1ccc(CCn2ccc3c(nnc4ncnn43)c2=O)cc1,test_scaffolds
O=c1c2nnc3ncnn3c2ccn1-c1ccc2cc[nH]c2c1,test_scaffolds
CCc1nc2nnc3c(=O)n(CCc4ccccc4)ccc3n2n1,test_scaffolds
CCc1nc2nnc3c(=O)n(-c4ccc5cc[nH]c5c4)ccc3n2n1,test_scaffolds
O=c1c2nnc3ncnn3c2ccn1Cc1cccnc1,test_scaffolds
CCc1nc2nnc3c(=O)n(Cc4cccnc4)ccc3n2n1,test_scaffolds
CC1CC(=O)c2cnc3nc(C4CCCCC4)nn3c2C1,test_scaffolds
CC1(C)CC(=O)c2cnc3nc(C4CCCCC4)nn3c2C1,test_scaffolds
CCOC(=O)c1[nH]c2c(c1N)C(=O)CC(c1ccccc1)C2,test_scaffolds
COC(=O)c1[nH]c2c(c1N)C(=O)CC(c1ccccc1)C2,test_scaffolds
CC1(C)CC(=O)c2c(N)nc(NC3CCCCC3)nc2C1,test_scaffolds
COc1nc(C)c(C(=O)NCc2cc(N3CCOCC3)ncn2)s1,test_scaffolds
CNC(=O)Cn1nc(C(=O)N2CCCCC2c2ccccn2)cc1C,test_scaffolds
COCC(=O)NCc1cc(N2CCOCC2)ncn1,test_scaffolds
OCCC1CN(c2ncnc3[nH]cnc23)CCN1Cc1ccsc1,test_scaffolds
OC1CN(c2ccc(-c3nc(CCCc4ccccc4)no3)cn2)C1,test_scaffolds
CCOC(=O)CC1CCCCN1C(=O)c1ccc2[nH]nnc2c1,test_scaffolds
Cc1noc(-c2ccc(N3CCCC4(CNC(=O)O4)C3)nc2)n1,test_scaffolds
NC(=O)CC1COCCN1C(=O)c1ccn2nnnc2c1,test_scaffolds
CC(C)Oc1cccc2c1c(NC(=O)Cc1ccccn1)nn2C,test_scaffolds
O=C(CCc1cccnc1)NCc1cc(N2CCOCC2)ncn1,test_scaffolds
Cc1cnc2c(C(=O)N(C)Cc3cc(-c4ccccc4)no3)cnn2c1,test_scaffolds
Cc1cc(NCc2ccc(S(N)(=O)=O)cc2)n2nccc2n1,test_scaffolds
CC(C)c1cc(NC(CCO)c2ccccc2)n2nccc2n1,test_scaffolds
COCC(=O)N1CCCC2(CCC(=O)N(Cc3cccnc3)C2)C1,test_scaffolds
CCCc1cc(C(=O)N2CCN(Cc3cccc(C)c3)CC2)ccn1,test_scaffolds
OCCn1c(-c2ccnc3[nH]ccc23)nc2ccccc21,test_scaffolds
O=C1CCC2CN(S(=O)(=O)N3CCCC3)CCC2N1CCCO,test_scaffolds
CCCc1cc(NCc2noc(C3CCCO3)n2)n2nccc2n1,test_scaffolds
Cc1n[nH]c(C)c1CCN(C)C(=O)c1cccc(CCC(C)(C)O)c1,test_scaffolds
c1cc2c(cc1-c1nc3ncc4c(n3n1)CCC4)OCCO2,test_scaffolds
CCn1c(=O)c2sccc2n(Cc2ccc3c(c2)OCCO3)c1=O,test_scaffolds
c1cc(-c2cc(NC3CCC3)n3nccc3n2)ccn1,test_scaffolds
Cc1cnc(C)c(N2CCN(C(=O)Cc3csc(C)n3)CC2)n1,test_scaffolds
Cc1cc(NCc2ccc(O)cc2)n2nc(C)cc2n1,test_scaffolds
N#Cc1ccc(-c2cc(NCc3cccnc3)nc3[nH]ccc23)cn1,test_scaffolds
Nc1nccc(NC2CCCN(c3nc4ccccc4s3)C2)n1,test_scaffolds
CCn1ccc(C(=O)N2CCC(O)(CC)C(O)C2)cc1=O,test_scaffolds
CN(C)c1nc(CNC(=O)c2cccc(CCC(C)(C)O)c2)cs1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)Cc3ccc(O)cc3)CC2=O)cc1,test_scaffolds
c1ccc2oc(NCc3cc(N4CCOCC4)ncn3)nc2c1,test_scaffolds
Cn1cccc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1=O,test_scaffolds
CN1CC2(CCN(C(=O)COc3cccc(F)c3)CC2)CC1=O,test_scaffolds
COc1cccc(C(=O)N2CCN(C(=O)C3CN(C)C(=O)N3)CC2)c1,test_scaffolds
CCCC(=O)N1CCc2nc(N)c(C#N)c(-c3cccc(C#N)c3)c2C1,test_scaffolds
COCc1cc(NCc2ccc(S(N)(=O)=O)cc2)n2nccc2n1,test_scaffolds
CCn1nc(C(=O)N2CCCC2c2nc3ccc(F)cc3[nH]2)cc1C,test_scaffolds
Cc1cc(NCc2ccc(CO)cc2)n2nc(C)cc2n1,test_scaffolds
Cc1nc[nH]c1C(=O)N(C)Cc1ccc(-n2cccn2)cc1,test_scaffolds
CC(C)n1cc(C(=O)N2CCCCC2c2cccnc2)cn1,test_scaffolds
CCC(NC(=O)c1cccc(CCC(C)(C)O)c1)c1ccnn1C,test_scaffolds
CCc1cc(NCc2sc(C)nc2CC)n2nccc2n1,test_scaffolds
Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CCC2(CC1)CC(=O)N(C)C2,test_scaffolds
COc1nccc(N2CCC3(CC2)CC(=O)N(C)C3)c1C#N,test_scaffolds
CCCN1C(=O)CCC2CN(C(=O)CCc3ccccn3)CCC21,test_scaffolds
Cc1cc(NCCc2nc(C(C)C)no2)n2nccc2n1,test_scaffolds
Cc1n[nH]c(SCCNc2ccc3cc[nH]c3n2)n1,test_scaffolds
Cc1cc2nc(C(C)C)cc(NCc3ccc(-n4cncn4)cc3)n2n1,test_scaffolds
COc1cccc2ccc(N3CCCC(O)(CO)C3)nc12,test_scaffolds
CCCC(C)N1CC2(CCN(C(=O)c3ccc(N)nc3)CC2)OC1=O,test_scaffolds
CN(CC1Cc2ccccc2CN1C)C(=O)c1c[nH]c(=O)c(Cl)c1,test_scaffolds
Cc1nc(NC2CC(=O)Nc3ccccc32)c2c(C)nn(C)c2n1,test_scaffolds
O=C(CC1CC1)N1CCC2C(CCC(=O)N2CCc2ccccc2)C1,test_scaffolds
Fc1ccc(-c2cc(NCCc3cccnc3)n3nccc3n2)cc1,test_scaffolds
CCc1cc(NCCNc2nc(C)cc(=O)[nH]2)n2nc(C)c(C)c2n1,test_scaffolds
Cc1ncsc1CCC(=O)NCC1COc2ccccc2O1,test_scaffolds
Cc1nc(CC(=O)NCc2nc3cc(Cl)ccc3[nH]2)cs1,test_scaffolds
Cc1nn(C)c2nc(-c3ccccn3)nc(NCCCOC(C)C)c12,test_scaffolds
CCc1cc(NCc2ccc(CO)cc2)n2nc(C)c(C)c2n1,test_scaffolds
Cc1cnc(CNC(=O)c2ccc(CCC(C)(C)O)cc2)cn1,test_scaffolds
CCc1cc(NCCN2CCCC2=O)n2nc(C)c(C)c2n1,test_scaffolds
Cc1cc(NC(C)c2nc(CC(C)C)no2)n2nccc2n1,test_scaffolds
O=C(NCc1ccsc1)c1cccc(Cn2cccn2)c1,test_scaffolds
Nc1ccc(C(=O)N2CCCC(COc3ccc(F)cc3)C2)cn1,test_scaffolds
COCCNc1cc(-c2ccc3occc3c2)c2cc[nH]c2n1,test_scaffolds
Cc1cc(NCc2ccccc2-n2cncn2)n2nc(C)cc2n1,test_scaffolds
CCc1cc(NCCC2CCCCO2)n2nccc2n1,test_scaffolds
Clc1ccc(COCCn2ccnc2-c2c[nH]cn2)cc1,test_scaffolds
CC(C)c1cc(NCCc2nc(C(C)C)no2)n2nccc2n1,test_scaffolds
Cc1cccnc1CN1CCN(C(=O)c2cnn3ccccc23)CC1,test_scaffolds
CCOc1ccccc1CN1CCN(C(=O)CC)CC1CCO,test_scaffolds
CS(=O)(=O)N1CCOCC1CC(=O)Nc1ccc2c(c1)CCC2,test_scaffolds
O=C(c1ccsc1)N1CCC2C(CCC(=O)N2CCCO)C1,test_scaffolds
Cc1cn(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)c(=O)[nH]c1=O,test_scaffolds
CCC(NC(=O)c1ccc(CCC(C)(C)O)cc1)c1ccnn1C,test_scaffolds
Cc1cc(NCc2cc(F)ccc2F)n2nc(C)cc2n1,test_scaffolds
Cc1nc(CCC(=O)N2CCC3C(CCC(=O)N3CCCO)C2)n[nH]1,test_scaffolds
CCc1cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)on1,test_scaffolds
COc1cccc(-c2cc(CNc3cc(C)nc4cc(C)nn34)on2)c1,test_scaffolds
Cc1nn(C)c2ncnc(NCCCc3ccncc3)c12,test_scaffolds
COCCc1noc(CNc2cc(C(C)C)nc3cc(C)nn23)n1,test_scaffolds
CN(Cc1cc(-c2ccccc2)no1)C(=O)C1COCCO1,test_scaffolds
O=C(COc1ccc2nncn2n1)N1CCc2c(nc[nH]c2=O)C1,test_scaffolds
Cc1cc(N(C)Cc2nc(-c3ccncc3)no2)n2nc(C)c(C)c2n1,test_scaffolds
CCC1(O)CCN(C(=O)c2ccc(OC)o2)CC1O,test_scaffolds
CCc1cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)ccn1,test_scaffolds
Cn1nc(NC(=O)C2CCCO2)c2c(Oc3cccnc3)cccc21,test_scaffolds
CCC(CNc1cc(C)nc2c(C)c(C)nn12)N1CCOCC1,test_scaffolds
CC(C1CCN(C(=O)CCc2cc(=O)[nH]o2)CC1)N1CCOCC1,test_scaffolds
Cc1cnn(C(C)C(=O)N(C)Cc2csc(-c3ccccc3)n2)c1,test_scaffolds
COc1ccccc1CNc1cc(C(C)C)nc2ccnn12,test_scaffolds
COCCCN1C(=O)CCC2CN(C(=O)c3cccnn3)CCC21,test_scaffolds
Fc1ccccc1-c1cc(NCCCn2cnnc2)n2nccc2n1,test_scaffolds
O=C(C1CC=CCC1)N1CCC(c2nc3ccc(F)cc3[nH]2)CC1,test_scaffolds
O=C(C1CCC1)N1CCCC1c1nc2ccc(F)cc2[nH]1,test_scaffolds
Cc1cc(N2CCOC(C(F)(F)F)C2)nc(N)n1,test_scaffolds
CC(NC(=O)c1cccc(CCC(C)(C)O)c1)c1n[nH]c(=O)[nH]1,test_scaffolds
O=C1CCC2CN(c3cnccn3)CCC2N1CCc1cccs1,test_scaffolds
Cc1cc(N2CCN(CCc3ccccc3)C(=O)C2)n2nc(C)cc2n1,test_scaffolds
CCOc1ccccc1CN1CCN(c2cnccn2)CC1CCO,test_scaffolds
CN(Cc1csc(-c2ccccc2)n1)C(=O)CCc1cnn(C)c1,test_scaffolds
Cc1cc2nc(C(C)C)cc(NC(C)c3nc(C)no3)n2n1,test_scaffolds
CCC1(O)CCN(C(=O)c2cc3c(cc2OC)CCC3)CC1O,test_scaffolds
Cc1cc(NCc2noc(-c3ccccc3)n2)n2nccc2n1,test_scaffolds
CCc1n[nH]cc1C(=O)N1CCN(Cc2cc(C)cc(C)c2)C(=O)C1,test_scaffolds
c1ccc(Cc2noc(CCn3ccnc3-c3ccncc3)n2)cc1,test_scaffolds
O=C(C1CCOCC1)N1CCC2C(CCC(=O)N2CCCCO)C1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(CCC(C)(C)O)c2)cs1,test_scaffolds
COCc1cc(N(C)Cc2nc3ccccc3s2)n2nccc2n1,test_scaffolds
CN(Cc1csc(-c2cccs2)n1)C(=O)c1ccc(=O)n(C)c1,test_scaffolds
Cc1nccn1-c1ccc(CNc2ccc3cc[nH]c3n2)cc1,test_scaffolds
CCCn1nccc1C(=O)N(C)Cc1csc(-c2ccccc2)n1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)C3CCOCC3)CC2CCO)n1,test_scaffolds
Cc1cc2nc(C(C)C)cc(NCCCN3CCCC3=O)n2n1,test_scaffolds
Cc1cc(NCCCN2CCCC2=O)n2nc(C)cc2n1,test_scaffolds
CCc1cc(NCc2ccc(-n3cncn3)cc2)n2nccc2n1,test_scaffolds
CCc1cc(NC(CO)c2ccccc2)n2nc(C)c(C)c2n1,test_scaffolds
CCC(C(=O)N(C)Cc1csc(-c2ccccc2)n1)n1cccn1,test_scaffolds
Cc1cc(N(C)Cc2noc3c2CCCC3)n2nccc2n1,test_scaffolds
CCOc1ccccc1-c1nccn1CCNC(=O)c1cccnc1,test_scaffolds
CN(Cc1nc(-c2ccccc2)no1)C(=O)COCC1CCCCO1,test_scaffolds
CCOC(=O)CC1CCCCN1C(=O)c1[nH]nc(CC)c1C,test_scaffolds
Cc1cc(NCCN2CCNC2=O)n2nc(C)c(C)c2n1,test_scaffolds
CCOCCn1nc(C)cc1C(=O)N1CCC2(CC1)CC(=O)N(C)C2,test_scaffolds
O=C1CCC2CN(c3ncnc4[nH]ccc34)CCC2N1CCCCO,test_scaffolds
O=C1CCCN1c1ccc(-n2ccnc2-c2c[nH]cn2)cc1,test_scaffolds
CCCc1cc(NC2CCc3[nH]ncc3C2)n2nccc2n1,test_scaffolds
CCc1n[nH]cc1C(=O)N1CCCC1c1nc2ccc(C)cc2[nH]1,test_scaffolds
Cc1nonc1OCCNc1cc(-c2ccncc2)nc2ccnn12,test_scaffolds
Cc1nn(C)c2ncnc(NCc3csc(-c4ncccn4)n3)c12,test_scaffolds
Cc1cc(NCCc2nc(C(C)C)no2)n2nc(C)c(C)c2n1,test_scaffolds
CNC(=O)CCN(C)c1nc(-c2ccccn2)nc2c1c(C)nn2C,test_scaffolds
Cc1cc(CC(C)Nc2cc(C)nc3cc(C)nn23)[nH]n1,test_scaffolds
COc1ccccc1N1CCN(C(=O)CCc2ccccn2)C(C)C1,test_scaffolds
Nc1ccc(C(=O)N2CCCCC2c2nc3ccc(F)cc3[nH]2)cn1,test_scaffolds
CC(=O)c1cc(CC(=O)N(C)CCc2scnc2C)cs1,test_scaffolds
CCC1(O)CCN(C(=O)c2ccc3c(c2)CCCO3)CC1O,test_scaffolds
Cc1nc(N(C)CC2(CO)CCCC2)c2c(C)nn(C)c2n1,test_scaffolds
CN(Cc1ccccc1)S(=O)(=O)N1CCOCC1CC(N)=O,test_scaffolds
CNC(=O)c1noc(CNc2cc(C)nc3c(C)c(C)nn23)n1,test_scaffolds
c1cc2ccc(NCc3ccc4c(c3)OCCCO4)nc2[nH]1,test_scaffolds
CCOC(=O)c1nc2cc(Br)ccc2cc1N,test_scaffolds
COc1ccc2ccc(F)c(Br)c2n1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Nc1cc(Cl)ccc1F,test_scaffolds
CCc1cccc(C)c1NC(=O)NCCn1c(C)nc2ccccc21,test_scaffolds
Cc1ccc(F)c(NC(=O)NCCn2c(C)nc3ccccc32)c1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Nc1cc(F)ccc1F,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Nc1ccc(Cl)cc1F,test_scaffolds
Cc1ccc(F)cc1NC(=O)NCCn1c(C)nc2ccccc21,test_scaffolds
Cc1ccc(NC(=O)NCCn2c(C)nc3ccccc32)cc1F,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Nc1cc(F)cc(F)c1,test_scaffolds
COc1cc(OC)c(NC(=O)Nn2cnc3ccccc32)cc1Cl,test_scaffolds
N#CCc1ccc(NC(=O)NC2CCSc3ccc(F)cc32)cc1,test_scaffolds
N#Cc1cccc(NC(=O)NC2CCSc3c(F)cccc32)c1,test_scaffolds
Cc1cc(C)c(NC(=O)NC2CCSc3c(F)cccc32)c(C)c1,test_scaffolds
O=C(Nc1c(F)cccc1F)NC1CCSc2c(F)cccc21,test_scaffolds
O=C(CCCc1cccs1)Oc1ccc2c(c1)OCO2,test_scaffolds
COc1ccccc1OC(=O)c1c(F)cccc1F,test_scaffolds
CC(NC(=O)c1cccn1C)c1cccc(C(F)(F)F)c1,test_scaffolds
CSc1ccc(OC(=O)C(C)NC(=O)c2ccccc2)cc1,test_scaffolds
CSc1ccc(OC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1,test_scaffolds
CSc1ccc(OC(=O)c2ccc(CNC(N)=O)cc2)cc1,test_scaffolds
CSc1ccc(OC(=O)c2cccc(NC(C)=O)c2)cc1,test_scaffolds
CC1CCc2ccccc2N1C(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)N1c2ccccc2CCC1C,test_scaffolds
COc1ccc(OC(=O)c2nc3nccc(C)n3n2)c(C(C)(C)C)c1,test_scaffolds
CC(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc2c(c1)CCC2,test_scaffolds
Cc1ccc(Cl)c(OC(=O)C(C)NC(=O)c2ccccc2)c1,test_scaffolds
Cc1ccc(Cl)c(OC(=O)C2CC(=O)N(Cc3ccco3)C2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)CCC(=O)Oc2ccc3c(c2)CCC3)cc1,test_scaffolds
Cc1n[nH]c(=O)c(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1C,test_scaffolds
CC(=O)NC(C)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CCc1nnc(NC(=O)NC(C)c2cccc(-n3cccn3)c2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)Cn2cnnn2)s1,test_scaffolds
COc1ccccc1CC(C)N(C)C(=O)c1ncoc1C(C)C,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3c(Cl)cccc3Cl)nc2n1,test_scaffolds
Cc1ccnc2nc(C(=O)Oc3c(Cl)cccc3Cl)nn12,test_scaffolds
CCn1nnc2cc(C(=O)Oc3ccc(C(C)=O)cc3OC)ccc21,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)c1c(F)cccc1F,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)Nc2cnn(CC(F)F)c2)c1,test_scaffolds
CN(Cc1ncnn1C)C(=O)Nc1ccc(SC2CCCC2)cc1,test_scaffolds
CCCn1cc(NC(=O)Nc2cccc(CN(C)C(C)=O)c2)cn1,test_scaffolds
CC1CC(C)CN(C(=O)c2ccccc2CSc2ncn[nH]2)C1,test_scaffolds
CC1CC(C)CN(C(=O)CCNS(=O)(=O)c2ccccc2F)C1,test_scaffolds
Cn1c(SCC(=O)NCc2cccnc2)nc2ccccc21,test_scaffolds
COc1ccccc1OCCC(=O)Nc1nc2ccccc2s1,test_scaffolds
O=C(OCC(F)(F)F)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCCn1cc(NC(=O)Nc2ccc(C(=O)NCC)cc2C)cn1,test_scaffolds
CNC(=O)Cn1c(COc2ccc(Cl)cc2)nc2ccccc21,test_scaffolds
CNC(=O)c1cccc(S(=O)(=O)N2c3ccccc3CC2C)c1,test_scaffolds
CCCn1cc(NC(=O)Nc2cc(F)c(OC)c(F)c2)cn1,test_scaffolds
COc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1C,test_scaffolds
COC1CCCC(OC(=O)COc2ccc3ccc(=O)oc3c2)C1,test_scaffolds
COC1CCCC(OC(=O)c2ccc(-n3nc(C)cc3C)cc2)C1,test_scaffolds
Cc1nc(CC(=O)Nc2ccc(Br)c(C)n2)cs1,test_scaffolds
Cc1nc(NC(=O)c2ccc(=O)n(C)n2)ccc1Br,test_scaffolds
Cc1nc(NC(=O)c2ccn(C)c(=O)c2)ccc1Br,test_scaffolds
COC(=O)C(NC(=O)CSc1nc2ccccc2o1)C(C)C,test_scaffolds
CC1COCCN1CC(=O)Nc1c(F)cc(F)cc1Br,test_scaffolds
COc1ccc(C(C)=O)c(OC(=O)c2cccc(C#N)c2)c1,test_scaffolds
CCn1nnc2cc(C(=O)Oc3cc(OC)ccc3C(C)=O)ccc21,test_scaffolds
COc1ccc(C(C)=O)c(OC(=O)C2CCCCC2)c1,test_scaffolds
COc1ccc(C(C)=O)c(OC(=O)C2CCCC2)c1,test_scaffolds
Cc1ccccc1C(=O)NC(C(=O)OCc1ccccn1)C(C)C,test_scaffolds
CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCc1ccccn1,test_scaffolds
CC(C)C(NC(=O)c1c(F)cccc1F)C(=O)OCc1ccccn1,test_scaffolds
O=C(OCc1ccccn1)C1CCCN1C(=O)c1cccs1,test_scaffolds
Cc1ccc(-c2nc(NC(=O)C(C)NC(N)=O)sc2C)cc1,test_scaffolds
O=C1CCC(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)N1,test_scaffolds
CC(NC(=O)NCC(C)(C)O)c1ccc(-c2ccncc2)cc1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NCc1cccc(Cl)c1,test_scaffolds
O=C(CSc1cccc(C(F)(F)F)c1)NCCN1CCOCC1,test_scaffolds
CNC(=O)CC1CCN(C(=O)NC2CCCCC2n2cccn2)CC1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
O=C(NCc1nnnn1C1CC1)c1ccc(F)nc1,test_scaffolds
CN(C)S(=O)(=O)c1cccc(COC(=O)C2CCCC2)c1,test_scaffolds
Cn1ccc(C(=O)Nc2cc(Cl)c(Cl)cn2)cc1=O,test_scaffolds
O=C(Nc1cc(Cl)c(Cl)cn1)c1cccc(-n2cnnn2)c1,test_scaffolds
O=C(CCc1cccc(Br)c1)NCCc1ccccn1,test_scaffolds
Cc1nn(C(F)F)c(C)c1CC(=O)N1c2ccccc2OCC1C,test_scaffolds
Cc1ncsc1C(=O)N1c2ccccc2OCC1C,test_scaffolds
CC(C(=O)NC1(c2cccc(F)c2)CCOCC1)N1CCCCC1=O,test_scaffolds
CC(NC(C)c1ccc(F)c(F)c1)C(=O)NCc1ccccc1,test_scaffolds
CC(NC(C)c1ccc(F)c(F)c1)C(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
CNS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
COC1(C)CC(NC(=O)Nc2ccn(Cc3ccccn3)n2)C1(C)C,test_scaffolds
c1ccc(CCc2noc(CSc3ncn[nH]3)n2)cc1,test_scaffolds
CC1CC1c1nc(C(NC(=O)OC(C)(C)C)C2CC2)no1,test_scaffolds
CC(=O)NC(C)(C)c1noc(CCN(Cc2ccccc2)C(C)=O)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2oc3c(Cl)cccc3c2C)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2ccc(-c3ccco3)[nH]c2=O)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(Cc2ccc3c(c2)CCCC3)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2cc(C(C)(C)C)n[nH]2)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(Cn2nc(C)c(Cl)c2C)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(CC2CCCc3ccccc32)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(CCc2nc(-c3ccsc3)no2)n1,test_scaffolds
COc1ccc2oc(-c3nc(C(C)(C)NC(C)=O)no3)c(C)c2c1,test_scaffolds
CC(=O)NC(C)(C)c1noc(Cc2cccc3cccnc23)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2cc3c(s2)CCC(C)C3)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2oc3ccccc3c2C)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2oc3ccc(Cl)cc3c2C)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(C(C)OCC2CC2)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(Cn2c(=O)[nH]c3ccccc32)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(CCCc2cccs2)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(Cc2ccc(-n3cccn3)cc2)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(COCC2CC2)n1,test_scaffolds
COc1ccc2c(c1)CCCC2Cc1nc(C(C)(C)NC(C)=O)no1,test_scaffolds
CC(=O)NC(C)(C)c1noc(C=Cc2nc3ccccc3s2)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2ccc(OCC3CCCO3)cc2)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2cccc(N3CCOC3=O)c2)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2cn(-c3ccccc3)nn2)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(Cn2cnc3c(C)cccc3c2=O)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2cc3cc(Cl)ccc3o2)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2csc(-c3ccsc3)n2)n1,test_scaffolds
C#CCOc1cc(F)ccc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2cc3ccccc3oc2=O)n1,test_scaffolds
COC(=O)c1ccc(-c2nc(C(C)(C)NC(C)=O)no2)nc1,test_scaffolds
CC(=O)NC(C)(C)c1noc(C(C)n2nc(C)cc2C)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(Cn2c(=O)n(C)c3ccccc32)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2cc3ccccc3o2)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2csc3c2CCCC3)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2cccc(-n3cccc3)c2)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2oc3c(C)ccc(C)c3c2C)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2nc(-c3ccco3)sc2C)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2cc(CC(C)C)n[nH]2)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2csc(-c3ccc(C)o3)n2)n1,test_scaffolds
N#Cc1ccc(SCc2nc(CC(=O)NC3CCCC3)no2)cc1,test_scaffolds
CCSc1cc(-c2nc(CC(=O)NC3CCCC3)no2)ccn1,test_scaffolds
CC(C)(C)c1cc(-c2nc(CC(=O)NC3CCCC3)no2)[nH]n1,test_scaffolds
O=C(Cc1noc(-c2ncoc2-c2cccs2)n1)NC1CCCC1,test_scaffolds
O=C(Cc1noc(-c2ccn[nH]2)n1)NC1CCCC1,test_scaffolds
O=C(Cc1noc(C=Cc2cccs2)n1)NC1CCCC1,test_scaffolds
O=C(Cc1noc(CSc2ccccc2F)n1)NC1CCCC1,test_scaffolds
Cc1ccccc1SCc1nc(CC(=O)NC2CCCC2)no1,test_scaffolds
O=C(Cc1noc(C2CCOCC2)n1)NC1CCCC1,test_scaffolds
Cc1cc(-c2nc(CC(=O)NC3CCCC3)no2)on1,test_scaffolds
CCn1nc(C)cc1-c1nc(CC(=O)NC2CCCC2)no1,test_scaffolds
O=C(Cc1noc(-c2ccc3cc[nH]c3c2)n1)NC1CCCC1,test_scaffolds
O=C(Cc1noc(-c2cc(-c3cccs3)[nH]n2)n1)NC1CCCC1,test_scaffolds
O=C(Cc1noc(-c2ccncc2)n1)NC1CCCC1,test_scaffolds
COc1ccc(SCc2nc(CC(=O)NC3CCCC3)no2)cc1,test_scaffolds
CC1Oc2c(-c3nc(CC(=O)NC4CCCC4)no3)cccc2C1C,test_scaffolds
O=C(Cc1noc(-c2csc(-c3ccoc3)n2)n1)NC1CCCC1,test_scaffolds
Cc1ccc(CN(C)C(=O)Nc2cnn(CC3CCCO3)c2)s1,test_scaffolds
CCN(CC)C(=O)CN1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
COc1ccc(-c2nc(NC(C)C)sc2C)c(OC)c1,test_scaffolds
N#CC1(NC(=O)Cn2c(=O)cnc3ccccc32)CCCCC1,test_scaffolds
O=C(Cn1cnnn1)NCC1(N2CCOCC2)CCCCC1,test_scaffolds
Cc1cc(C(=O)Nc2nc(CN3CCOCC3)cs2)no1,test_scaffolds
O=C(Nc1cnn(-c2ncccn2)c1)N1CCC2(CCCCC2)CC1,test_scaffolds
CC(C(=O)Nc1ccnn1C(C)C)n1nnc(-c2ccccc2)n1,test_scaffolds
COC(=O)c1cccc(CN2CCN(C(C)=O)CC2)c1,test_scaffolds
CC(=O)N1CCN(Cc2ccccc2Oc2ccccc2)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2cccc(C(=O)OC)c2)CC1,test_scaffolds
CCn1cc(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)cn1,test_scaffolds
CCC(CC1CCCC1)C(=O)NCCC(=O)N1CCCCC1,test_scaffolds
O=C(Nc1nc[nH]n1)c1cccc(COc2cccc(F)c2)c1,test_scaffolds
CCn1cc(C(=O)N2CCCC2c2cccc3ccccc23)cn1,test_scaffolds
CCC(CC1CCCC1)C(=O)N1CCc2[nH]ncc2C1,test_scaffolds
CCn1cc(C(=O)NCCCOc2ccc(Cl)cc2Cl)cn1,test_scaffolds
Cc1ccc(OCc2cccc(C(=O)N(C)CC3CCCC3)c2)cn1,test_scaffolds
COc1cccc(CNC(=O)COCc2nc(C)no2)n1,test_scaffolds
CCn1cc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)cn1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)C(C)CC2CCCC2)nc1,test_scaffolds
CCn1cc(C(=O)NCCCOc2ccc(C)cc2)cn1,test_scaffolds
CCn1cc(C(=O)N2CCC(NC(=O)Nc3ccc(F)cc3)C2)cn1,test_scaffolds
CCc1noc(CN(C)C(=O)c2ccc(Oc3ccncc3)cc2)n1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)N(C)Cc1ccccc1Cl,test_scaffolds
CCn1cc(C(=O)NCc2nc(-c3ccncc3)cs2)cn1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NCc1nc2ccccc2[nH]1,test_scaffolds
Cc1cccc(CCCOC(=O)C2(C)Cc3ccccc3C(=O)O2)n1,test_scaffolds
Cc1cccc(CCCOC(=O)C2Cc3ccccc3C(=O)O2)n1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)N(C)Cc1cccc(Cl)c1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NC(C)c1ccccc1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)N(C)Cc1ccccc1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NC(C)c1ccc(F)c(F)c1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)N(C)Cc1ccccc1C,test_scaffolds
NC(=O)C1CCN(C(=O)Cc2csc(-c3cccc(F)c3)n2)CC1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NCCN1CCOCC1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(F)c(F)c(F)c2F)s1,test_scaffolds
O=C(c1cc2ccccc2o1)N(Cc1ccncc1)Cc1cccnc1,test_scaffolds
O=C(c1ccncc1)N(Cc1ccncc1)Cc1cccnc1,test_scaffolds
O=S(=O)(Nc1ccccc1N1CCCC1)c1ccc2c(c1)CCO2,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccc(Br)cc1,test_scaffolds
CCN(CCNS(=O)(=O)c1cnn(C)c1)c1ccc(F)c(F)c1,test_scaffolds
O=C(C(NCc1nnc(C2CC2)o1)c1ccccc1)N1CCOCC1,test_scaffolds
CN(C)c1ccccc1CN1CCN(C(=O)CC(F)(F)F)CC1,test_scaffolds
Cc1ccc(Cc2nc(CC(=O)NC3CCCC3)no2)s1,test_scaffolds
CC(Sc1ccccc1)c1nc(CC(=O)NC2CCCC2)no1,test_scaffolds
CSc1cc(-c2nc(CC(=O)NC3CCCC3)no2)ccn1,test_scaffolds
Cn1nnnc1SCCc1nc(CC(=O)NC2CCCC2)no1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1cccc(F)c1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccc(C(N)=O)cc1,test_scaffolds
CC(C)Cc1cc(-c2nc(CC(=O)NC3CCCC3)no2)[nH]n1,test_scaffolds
COC(=O)C(c1ccccc1)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
COC(=O)C(c1ccccc1)N1CCN(C(C)=O)CC1,test_scaffolds
CN(C)C(=O)N1CCC(c2nc(Cc3ccc(F)cc3)no2)CC1,test_scaffolds
COc1ccc(-n2c(SCC(O)CO)nc3ccccc32)cc1,test_scaffolds
c1ccc(Oc2cccc(-c3noc(CCn4cncn4)n3)c2)cc1,test_scaffolds
CC(=O)N(C)c1cccc(NC(=O)NCCc2cccc(F)c2)c1,test_scaffolds
CCCn1cc(NC(=O)Nc2cccc(N(C)C(C)=O)c2)cn1,test_scaffolds
N#CC(C(=O)CSc1ccncc1)c1ccccn1,test_scaffolds
N#CC(C(=O)CCC(=O)c1cccs1)c1nc2ccccc2[nH]1,test_scaffolds
O=C(C1COc2ccccc21)N(CCO)Cc1ccccc1,test_scaffolds
N#Cc1c(F)cccc1S(=O)(=O)N1CCCC1,test_scaffolds
CC1Cc2ccccc2N1S(=O)(=O)c1cccc(F)c1C#N,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Cn1cnc2c(cnn2C)c1=O,test_scaffolds
O=C(Nc1nncs1)c1cc(F)c(F)c(F)c1F,test_scaffolds
Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccn1,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(C(=O)c2cc(C)n[nH]2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCCc3ccccc32)cc(S(N)(=O)=O)c1C,test_scaffolds
CC(=O)N(C)c1cccc(NC(=O)Nc2cnn(CC(F)F)c2)c1,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2cccc(N(C)C(C)=O)c2)c1C,test_scaffolds
CSc1ncc(C(=O)NC2CCC(O)CC2)n1-c1ccccc1,test_scaffolds
COc1ccccc1NCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
COc1ccccc1NCC(=O)N(C)Cc1ccco1,test_scaffolds
CC(C)NC(=O)CN1CCN(CC(=O)Nc2cccc(C#N)c2)CC1,test_scaffolds
Fc1ccc(CSc2nnnn2-c2ccccc2)cc1F,test_scaffolds
O=c1c2ccccc2nnn1Cc1ccc(F)c(F)c1,test_scaffolds
NC(=O)C1CCCCN1C(=O)COc1ccc(F)cc1Cl,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCCCC1C(N)=O,test_scaffolds
O=C(COc1ccc(-c2nnco2)cc1)OCc1ccccc1,test_scaffolds
Cc1cc(C(F)(F)F)c(C#N)c(SCc2csc(C)n2)n1,test_scaffolds
CSc1ccc(OC(=O)c2ccc(S(C)=O)cc2)cc1,test_scaffolds
CC(NC(=O)c1ccccc1C(=O)c1cccs1)c1ccncc1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)Cn3cnnn3)n2)s1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(C(=O)N(C)CCO)cc1,test_scaffolds
O=C(c1ccco1)N1CCN(C(=O)c2ccc(Cl)cc2O)CC1,test_scaffolds
CC(NC(=O)c1ccc(Cl)cc1)C(=O)N(C)CCc1ccccn1,test_scaffolds
O=C(c1ccccc1Oc1ccccc1)N1CCCC(O)C1,test_scaffolds
CCC(=O)c1ccc(OCC(=O)N2CCCC(O)C2)cc1,test_scaffolds
CCc1ccccc1OCC(=O)N1CCCC(O)C1,test_scaffolds
COC(=O)CNC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
N#CCCN(Cc1cccnc1)C(=O)CNC(=O)c1cccs1,test_scaffolds
Cc1cc(S(N)(=O)=O)cc(NC(=O)NC2CCCCC2)c1C,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1,test_scaffolds
Cc1ccc(C(=O)N2CCC2)cc1S(=O)(=O)Nc1ccc(F)cc1,test_scaffolds
COCCN(C(C)=O)c1nc(CSc2nccn2C)cs1,test_scaffolds
COCCN(C(C)=O)c1nc(CSc2nnc(C)s2)cs1,test_scaffolds
CNC(=O)c1cccc(Cn2cnc3c(cnn3C)c2=O)c1,test_scaffolds
COCCN(C(C)=O)c1nc(CSc2cc(C#N)ccn2)cs1,test_scaffolds
COc1ccc(-c2noc(=O)n2CCCO)cc1OC,test_scaffolds
CNS(=O)(=O)CCCSc1nc2cc(C)ccc2o1,test_scaffolds
CCS(=O)(=O)NCCSc1nc2cc(C)ccc2o1,test_scaffolds
COCCCNC(=O)C(C)Sc1nc2cc(C)ccc2o1,test_scaffolds
Cc1ccc2oc(SCC(=O)NC(C)(C#N)C(C)C)nc2c1,test_scaffolds
C=CCNC(=O)CSc1nc2cc(C)ccc2o1,test_scaffolds
Cc1ccc2oc(SCC(=O)NC(C)(C)C)nc2c1,test_scaffolds
Cc1ccc2oc(SCC(=O)NC(C)C(=O)N(C)C)nc2c1,test_scaffolds
CC(=O)C(NC(=O)CSc1nc2cc(C)ccc2o1)C(C)C,test_scaffolds
Cc1ccc2oc(SCC(=O)N(CCC#N)CCC#N)nc2c1,test_scaffolds
Cc1ccc2oc(SCCNS(C)(=O)=O)nc2c1,test_scaffolds
Cc1ccc2oc(SCCCn3cnc4c(N)ncnc43)nc2c1,test_scaffolds
Cc1ccc2oc(SC(C)C(=O)N(C)CCC#N)nc2c1,test_scaffolds
CCN(CC)C(=O)C(C)Sc1nc2cc(C)ccc2o1,test_scaffolds
Cc1ccc2oc(SCCCCC(=O)N(C)C)nc2c1,test_scaffolds
Cc1ccc2oc(SCC(=O)N(C)CC(F)(F)F)nc2c1,test_scaffolds
COCCCNC(=O)CSc1nc2cc(C)ccc2o1,test_scaffolds
Cc1ccc2oc(SC(C(=O)N(C)C)C(C)C)nc2c1,test_scaffolds
Cc1ccc2oc(SC(C(=O)NCC3CCCO3)C(C)C)nc2c1,test_scaffolds
C=CCNC(=O)C(C)Sc1nc2cc(C)ccc2o1,test_scaffolds
Cc1ccc2oc(SCC(=O)N(C)CC(=O)NC(C)(C)C)nc2c1,test_scaffolds
Cc1cccc2c(=O)n(CCn3cccn3)cnc12,test_scaffolds
Cc1cccc2c(=O)n(Cc3ccc4c(c3)OCCO4)cnc12,test_scaffolds
CCCc1cc(C(=O)NCCC(=O)N2CCCC2)sc1C,test_scaffolds
Cc1nc(CC(=O)NC(c2ccc(Cl)cc2)C2CC2)cs1,test_scaffolds
CCCC(C)C(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)C1(C)CC1(Cl)Cl,test_scaffolds
O=C(NC(c1ccccc1)c1ccncc1)c1ccc(O)c(Cl)c1,test_scaffolds
O=C(c1ccc(-c2ccc(F)cc2)o1)N(CCO)Cc1ccccc1,test_scaffolds
O=C(CCNS(=O)(=O)c1cccc(Cl)c1)N1CCCC(O)C1,test_scaffolds
O=C(CCNS(=O)(=O)c1ccc(F)cc1)N1CCCC(O)C1,test_scaffolds
O=C(CCNS(=O)(=O)c1ccccc1Cl)N1CCCC(O)C1,test_scaffolds
CCOC(=O)c1c(NC(=O)C2CCOCC2)sc2c1CCCC2,test_scaffolds
CC(=O)NC(C)C(=O)N(Cc1ccco1)c1ccc(C)cc1,test_scaffolds
Cc1ccc(N(Cc2ccco2)C(=O)C(C)NC(N)=O)cc1,test_scaffolds
NC(=O)c1c(NC(=O)C2CCOCC2)sc2c1CCCC2,test_scaffolds
CC(C)Cn1nccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
Cc1cnc(CN2CCCC(c3nc4ccccc4n3C(C)C)C2)o1,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)C1(C)CC1(Cl)Cl,test_scaffolds
Cc1cc(C(=O)N(C)Cc2ccc3c(c2)OCO3)c(C)o1,test_scaffolds
C#CCOC(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
CC(C)n1cnnc1SCc1cc(=O)c(O)co1,test_scaffolds
CSc1ccc(OC(C)C(=O)N2CCCC(C)C2)cc1,test_scaffolds
CSc1ccc(OC(C)C(=O)N2CCC(C)CC2)cc1,test_scaffolds
Cn1c(SCc2nc(-c3ccc(Cl)cc3)no2)n[nH]c1=O,test_scaffolds
CC(C)c1ccc(-c2noc(CSc3n[nH]c(=O)n3C)n2)cc1,test_scaffolds
NC(=O)c1ccc(OCCCc2ccccc2)cc1,test_scaffolds
CCc1cccc(OCCOc2ccc(S(C)(=O)=O)cc2)c1,test_scaffolds
CS(=O)(=O)c1ccc(OCCSc2ccc(F)cc2)cc1,test_scaffolds
Cc1ccc(SCCOc2ccc(S(C)(=O)=O)cc2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(OCCOc2ccccc2Cl)cc1,test_scaffolds
Cc1ccc(C(=O)Cn2cnc3c(C)cccc3c2=O)s1,test_scaffolds
O=C(C1CC2CCC1O2)N1CCCc2ccccc21,test_scaffolds
Cn1cc(C(=O)N2CCCCCC2)c(-c2ccc(F)cc2F)n1,test_scaffolds
O=C(C1CC2CCC1O2)N(Cc1ccccc1)Cc1ccccc1,test_scaffolds
O=C(C1CC2CCC1O2)N1CCN(c2ccccc2)CC1,test_scaffolds
O=C(Nc1nc(-c2ccccc2)cs1)C1CC2CCC1O2,test_scaffolds
O=C(Oc1cccc2ccccc12)C1CC2CCC1O2,test_scaffolds
Cc1ccc(Cl)cc1N1CC(C(=O)Nc2ccccc2F)CC1=O,test_scaffolds
O=C(C1CC2CCC1O2)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
O=C(Nc1cccc2c1CCCC2)C1CC2CCC1O2,test_scaffolds
CN(C)C(=O)c1ccc(CSc2nnnn2-c2ccccc2)cc1,test_scaffolds
CCc1nnc(NC(=O)c2sc(C)cc2OC)s1,test_scaffolds
O=C(OCCCOc1ccc(F)cc1)c1ccco1,test_scaffolds
COc1cc(C)sc1C(=O)Nc1nnc(C2CC2)s1,test_scaffolds
O=C(Nc1nnc(C2CC2)s1)C1CC2CCC1O2,test_scaffolds
COC(=O)c1cccc(COC(=O)c2ccco2)c1,test_scaffolds
COc1cc(C)sc1C(=O)OCCCc1cccnc1,test_scaffolds
O=C(OCCCc1cccnc1)C1CC2CCC1O2,test_scaffolds
O=C(Nc1nc(-c2ccccc2Cl)cs1)C1CC2CCC1O2,test_scaffolds
O=C(Nc1nc(-c2ccc(F)cc2)cs1)C1CC2CCC1O2,test_scaffolds
COc1cc(C)sc1C(=O)Nc1nnc(CC(C)C)s1,test_scaffolds
COc1cc(C)sc1C(=O)Nc1ccc2nc(C)sc2c1,test_scaffolds
O=C(Nc1nnc(SCc2ccccc2)s1)C1CC2CCC1O2,test_scaffolds
O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)C1CC2CCC1O2,test_scaffolds
CCCn1c(C)cc(C(=O)COc2ccc3c(c2)OCO3)c1C,test_scaffolds
Cc1ccccc1CN(C)C(=O)COc1ccc2c(c1)OCO2,test_scaffolds
CC1CCCC(C)N1C(=O)COc1cccc(F)c1,test_scaffolds
O=C(Nc1nc(-c2cc(F)ccc2F)cs1)C1CC2CCC1O2,test_scaffolds
O=C(COC(=O)C1CC1)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2sc(C)cc2OC)s1,test_scaffolds
Cc1sc(NC(=O)C2CC3CCC2O3)nc1-c1ccc(F)cc1,test_scaffolds
COc1cccc(N2CCN(C(=O)C3CC4CCC3O4)CC2)c1,test_scaffolds
CSc1nnc(SCC(=O)N2CCCCCC2)s1,test_scaffolds
N#Cc1ccc(OCCSc2nnc(-c3ccccc3)n2N)cc1,test_scaffolds
Nn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1,test_scaffolds
O=C(NC1CC1)c1ccccc1NC(=O)C1CC2CCC1O2,test_scaffolds
CSc1ccc(-c2csc(NC(=O)C3CC4CCC3O4)n2)cc1,test_scaffolds
Cn1cc(C(=O)NCCc2cccs2)c(-c2ccc(F)cc2F)n1,test_scaffolds
CCCc1nnc(NC(=O)c2sc(C)cc2OC)s1,test_scaffolds
O=C(c1cccs1)N1CCN(C(=O)C2CC3CCC2O3)CC1,test_scaffolds
COc1ccc(OCCN(C)C(=O)C2CC3CCC2O3)cc1,test_scaffolds
O=C(NCCOc1ccc(Cl)cc1)C1CC2CCC1O2,test_scaffolds
COc1ccc(-c2csc(NC(=O)C3CC4CCC3O4)n2)cc1F,test_scaffolds
COc1cc(C)sc1C(=O)NCCSc1ccccc1,test_scaffolds
COc1ccc(C)cc1-c1csc(NC(=O)C2CC3CCC2O3)n1,test_scaffolds
COc1ccc(OCCNC(=O)C2CC3CCC2O3)cc1,test_scaffolds
O=C(Nc1nc(-c2cccc(F)c2)cs1)C1CC2CCC1O2,test_scaffolds
COc1cc(C)sc1C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
CN(CCOc1ccc(F)cc1)C(=O)C1CC2CCC1O2,test_scaffolds
Cc1cc(C)cc(OCCN(C)C(=O)C2CC3CCC2O3)c1,test_scaffolds
CN(CCOc1cccc(Cl)c1)C(=O)C1CC2CCC1O2,test_scaffolds
Cc1ccc(OCCN(C)C(=O)C2CC3CCC2O3)cc1,test_scaffolds
CN(CCOc1ccccc1F)C(=O)C1CC2CCC1O2,test_scaffolds
Cc1ccccc1OCCN(C)C(=O)C1CC2CCC1O2,test_scaffolds
Cc1cccc(OCCN(C)C(=O)C2CC3CCC2O3)c1,test_scaffolds
Cc1cccc(N2CCN(C(=O)C3CC4CCC3O4)CC2)c1,test_scaffolds
O=C(Nc1cc2c(cc1Cl)OCCO2)C1CC2CCC1O2,test_scaffolds
COc1cc(C)sc1C(=O)Nc1nncs1,test_scaffolds
Cc1cc(NC(=O)C2CC3CCC2O3)nc2nc(C(F)(F)F)nn12,test_scaffolds
Cn1ccnc1Sc1ccc(NC(=O)C2CC3CCC2O3)cc1,test_scaffolds
COC(=O)c1cccc2c1CCCN2C(=O)C1CC2CCC1O2,test_scaffolds
CC(C)Cn1nccc1NC(=O)c1cc(Cl)c2c(c1)OCO2,test_scaffolds
Cc1ccc(C)n1-c1sccc1C(=O)NC(C)C,test_scaffolds
CC(=O)NCCNC(=O)c1ccsc1-n1c(C)ccc1C,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(-n2cccn2)cc1,test_scaffolds
O=C(C1CC2CCC1O2)N1CCCc2cc(F)ccc21,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)C3CC4CCC3O4)cn2)n1,test_scaffolds
Cc1nc(CC(=O)N2CCN(CC(=O)NC(C)C)CC2)cs1,test_scaffolds
O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccncc1,test_scaffolds
O=C(Nc1ccc(CN2CCOCC2)cc1)C1CC2C=CC1C2,test_scaffolds
O=C(Nc1ccc(Oc2cccc(F)c2)nc1)C1CC2CCC1O2,test_scaffolds
COc1nccc(N(C)C)c1NC(=O)c1cc(C(C)C)no1,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2cccc(Nc3ccccc3)c2)CC1,test_scaffolds
O=C(c1cccc(Oc2ccccc2)c1)N1CCC(O)CC1,test_scaffolds
O=C(c1ccccc1Oc1ccccc1)N1CCC(O)CC1,test_scaffolds
Cc1ccc(C(C)C)c(OCC(=O)N2CCC(O)CC2)c1,test_scaffolds
Cc1cc(OCC(=O)N2CCC(O)CC2)ccc1C(C)C,test_scaffolds
NS(=O)(=O)c1ccc2c(c1)N(Cc1nc3c(F)cccc3[nH]1)CC2,test_scaffolds
Cc1csc(C(C)(C)NCCn2nc(C)cc2C)n1,test_scaffolds
Cc1nccn1Cc1cccc(CNC(=O)C2CC3CCC2O3)c1,test_scaffolds
c1ccc2c(c1)oc1c(Sc3nnc(NC4CC4)s3)ncnc12,test_scaffolds
CCCCOc1c(Cl)cc(C(=O)Nc2nncs2)cc1OC,test_scaffolds
Cc1nc(COc2cccc(-n3ccnc3)c2)cs1,test_scaffolds
CC(CNC(=O)c1ccnc(-n2cncn2)c1)Oc1ccccc1,test_scaffolds
CC(CNC(=O)c1cc(Br)cn1C)Oc1ccccc1,test_scaffolds
CCOCC1CCCN(C(=O)c2ccc3c(c2)nnn3CC)C1,test_scaffolds
CCOCC1CCCN(C(=O)c2ccn(-c3ccc(F)cc3)n2)C1,test_scaffolds
CCOCC1CCCN(C(=O)c2cc(C(C)C)nn2CC)C1,test_scaffolds
CCOCC1CCCN(C(=O)COc2cccc(OC)c2)C1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)c1c(-c2ccccc2)noc1C,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)C1COc2ccccc2O1,test_scaffolds
COC(=O)NCC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)CC(C)c1ccccc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)c1ccc(COc2ccccc2)cc1,test_scaffolds
Cc1ccc2c(CC(=O)Nc3nonc3C)coc2c1,test_scaffolds
N#CCCN(C(=O)C1CCCC1)c1ccc2c(c1)OCCO2,test_scaffolds
N#CCCN(C(=O)C1CCCO1)c1ccc2c(c1)OCCO2,test_scaffolds
CC(=O)Nc1ccc(CC(=O)N(C)Cc2ccc(F)cc2)cc1,test_scaffolds
Cn1ccnc1S(=O)(=O)CCCc1nc2ccccc2o1,test_scaffolds
Cn1c(-c2ccccc2)cnc1S(=O)(=O)CC(=O)N1CCOCC1,test_scaffolds
CC(=O)NCc1ccc(C(=O)NC(C)c2ccc3ccccc3c2)cc1,test_scaffolds
CC1CCC(N(C(=O)CS(=O)(=O)c2nccs2)C2CC2)CC1,test_scaffolds
CC1CCN(C(=O)C(C)S(=O)(=O)c2nncn2C(C)C)CC1,test_scaffolds
CC(C)n1cnnc1S(=O)(=O)CC(=O)N1CCCCC1,test_scaffolds
CCC1CCCCN1C(=O)CS(=O)(=O)c1nncn1C(C)C,test_scaffolds
CCC1CCCCN1C(=O)C(C)S(=O)(=O)c1nncn1C(C)C,test_scaffolds
CC(C)n1cnnc1S(=O)(=O)Cc1noc(-c2cccs2)n1,test_scaffolds
CC1CCCC(C)N1C(=O)CS(=O)(=O)c1nncn1C(C)C,test_scaffolds
CC(C)n1cnnc1S(=O)(=O)CC(=O)N(C)Cc1cccs1,test_scaffolds
CN(CC1CC1)C(=O)CS(=O)(=O)c1nnc(NC2CC2)s1,test_scaffolds
CC1CCCCC1Nc1nnc(S(=O)(=O)CC2CCCO2)s1,test_scaffolds
CCc1noc(CS(=O)(=O)c2nncn2-c2ccccc2OC)n1,test_scaffolds
CC(=O)NCc1ccc(C(=O)NCCC(=O)N2CCCC2)cc1,test_scaffolds
CCc1noc(CS(=O)(=O)c2nncn2-c2ccccc2C)n1,test_scaffolds
COCCOCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
COc1ccccc1OC(=O)c1ccc(CNC(C)=O)cc1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Oc2ccccc2F)cc1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Oc2ccccc2Cl)cc1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1,test_scaffolds
Cc1ccc(-n2cnnc2S(=O)(=O)Cc2nc(C)no2)c(C)c1,test_scaffolds
CCC(=O)c1ccc(OC(=O)c2ccc(CNC(C)=O)cc2)cc1,test_scaffolds
O=C(CCc1ccc(F)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CCOc1ccc(OC(=O)c2ccc(CNC(C)=O)cc2)cc1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Oc2cccc(C(C)=O)c2)cc1,test_scaffolds
CC(C)CCN(CCC#N)Cc1cc(=O)n2nccc2[nH]1,test_scaffolds
CC=Cc1ccc(OC(=O)c2ccc(CNC(C)=O)cc2)c(OC)c1,test_scaffolds
CCC(C)N(Cc1ccccc1)C(=O)Cc1ccc(NC(C)=O)cc1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2ccc(NC(C)=O)cc2)c1,test_scaffolds
COc1ccccc1C(NC(=O)C(C)n1cccn1)c1noc(C)n1,test_scaffolds
O=C(NCC1COc2ccccc2O1)c1cccnc1N1CCCC1,test_scaffolds
CN(CCOc1ccc(Cl)cc1)C(=O)CCc1cccnc1,test_scaffolds
O=C(CCc1cccnc1)NCCOc1ccccc1,test_scaffolds
CCCN(Cc1ccccc1)C(=O)Cc1ccc(NC(C)=O)cc1,test_scaffolds
CSc1ccc(OC(=O)c2ccc(CNC(C)=O)cc2)cc1,test_scaffolds
CC(NC(=O)c1ccc(-n2cccn2)cc1)c1nc2ccccc2[nH]1,test_scaffolds
O=C(CCc1cccnc1)N1CCN(C(=O)c2cccs2)CC1,test_scaffolds
COc1cc(OC)c(OC)cc1CNC(=O)c1cccn1C,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cc(C)n(C3CC3)c2C)o1,test_scaffolds
CCN(CC)C(=O)CN1CCN(CC(=O)Nc2ccc(C)cc2)CC1,test_scaffolds
CCc1ccc2c(CN(C)CC(=O)N3CCOCC3)cc(=O)oc2c1,test_scaffolds
CC(C(=O)N1CCCC1)N1CCN(CC(=O)N2CCOCC2)CC1,test_scaffolds
COCc1cccc(C(=O)Oc2ccc(C#N)cc2)c1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N1CCOCC1CC(C)C,test_scaffolds
CC(C)CC1COCCN1C(=O)c1cc(Br)cn1C,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1cccc(COC)c1,test_scaffolds
COCc1cccc(C(=O)NC(c2ccccc2)c2ccncc2)c1,test_scaffolds
CCN(Cc1ccc(OC)c(OC)c1)C(=O)C1(C)CC1(Cl)Cl,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(CNC(=O)c2cccn2C)cc1,test_scaffolds
CC(C)NC(=O)CN(C)C(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
Cc1cccc(OCCCC(=O)Nc2ccnc(C)c2)c1,test_scaffolds
Cc1cc(NC(=O)Cc2ccc3c(c2)OCCO3)ccn1,test_scaffolds
CCN(CC)C(=O)C(NCC1CCCO1)c1ccccc1,test_scaffolds
Oc1ccc(N2CCN(CC3CCCO3)CC2)cc1,test_scaffolds
Clc1cccc(N2CCN(CC3CCCO3)CC2)c1,test_scaffolds
CCn1c(CNCC(=O)NC2CCCCC2)nc2ccccc21,test_scaffolds
Cn1c(CNCC(=O)NC2CCCCC2)nc2ccccc21,test_scaffolds
Fc1ccc(CCNCc2cnn(-c3ccccc3)n2)cc1,test_scaffolds
Cc1ccc(C2CN(CC(=O)Nc3nncs3)CCO2)c(C)c1,test_scaffolds
CN(Cc1nc(C(F)(F)F)cs1)S(=O)(=O)c1cnn(C)c1,test_scaffolds
Cc1c(CNCC(c2ccccc2)N(C)C)cc(C#N)n1C,test_scaffolds
Cc1ccccc1CCNCc1cc(C#N)n(C)c1C,test_scaffolds
Cc1c(CNCCc2cccc(Cl)c2)cc(C#N)n1C,test_scaffolds
CCc1ccc(C(CNCc2cc(C#N)n(C)c2C)N(C)C)cc1,test_scaffolds
NC(=O)NCCCCC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
NC(=O)NCCCCC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
Cc1ccc(-c2nc(NC(=O)CCCCNC(N)=O)sc2C)cc1,test_scaffolds
CN(Cc1nc(C(F)(F)F)cs1)C(=O)NCc1ccccc1F,test_scaffolds
CCOc1ccccc1N1CCN(C(=O)C2CC3CCC2O3)CC1,test_scaffolds
Cc1nnc(CSc2nnc(C3CCCCC3)o2)o1,test_scaffolds
Cc1ccccc1OCCSc1nnc(C2CC2)n1C,test_scaffolds
Cn1c(SCCOc2ccc(F)cc2)nnc1C1CC1,test_scaffolds
COc1ccc(OCCSc2nnc(C3CC3)n2C)cc1,test_scaffolds
Cc1ccc(C)c(OCCSc2nnc(C3CC3)n2C)c1,test_scaffolds
Cn1c(SCCOc2ccccc2)nnc1C1CC1,test_scaffolds
CCc1cccc(OCCSc2nnc(C3CC3)n2C)c1,test_scaffolds
Cn1c(SC2CCCCC2=O)nnc1C1CC1,test_scaffolds
Cc1nnc(CSc2nnc(C)n2Cc2ccccc2)o1,test_scaffolds
CCOC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,test_scaffolds
CCC1CCCCN1C(=O)COc1cccc(C(=O)OC)c1,test_scaffolds
O=C(OCC(=O)N1CCc2ccccc21)C1CCCO1,test_scaffolds
COc1cc(C)ccc1OCC(=O)N(C)Cc1cccs1,test_scaffolds
CCC1CCCCN1C(=O)COc1ccc(C)cc1OC,test_scaffolds
COc1cc(C)ccc1OCC(=O)N1CCC(C)CC1,test_scaffolds
COCCc1ccc(OCC(=O)N2CCC(C)CC2)cc1,test_scaffolds
COCCc1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
Cc1ccc(C)c(OCCSc2nnc(C)s2)c1,test_scaffolds
COC(=O)Cc1ccc(OCC(=O)N2CCC(C)CC2)cc1,test_scaffolds
O=C(CSc1nncs1)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CN(C)S(=O)(=O)c1ccc2oc(SCCCO)nc2c1,test_scaffolds
Cc1ccc(Sc2ncccc2C(=O)NCC(N)=O)c(C)c1,test_scaffolds
NC(=O)CNC(=O)c1ccc(COc2ccc3ccccc3c2)o1,test_scaffolds
Cc1ccc2nc3c(c(C(=O)NCC(N)=O)c2c1)CCCC3,test_scaffolds
NC(=O)CNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
O=C(CCC1CCCC1)N1CCN(C(=O)C2CC3CCC2O3)CC1,test_scaffolds
O=C(c1cnccn1)N(Cc1ccccc1F)C1CC1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)NCC1CCCCC1,test_scaffolds
COc1cc(C)sc1C(=O)NCc1ccnn1C,test_scaffolds
Cc1nnc(SC(C)c2nnc(-c3cccc(Cl)c3)o2)s1,test_scaffolds
CC(Sc1nncs1)c1nnc(-c2cccc(Cl)c2)o1,test_scaffolds
CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)CC1CCCO1,test_scaffolds
Cc1cccc(NC(=O)c2ccnc3ccccc23)c1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1ccnc2ccccc12,test_scaffolds
CCOc1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
COc1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
O=C(Nc1cccc(F)c1)c1ccnc2ccccc12,test_scaffolds
CCc1cccc(C)c1NC(=O)c1ccnc2ccccc12,test_scaffolds
COC(=O)c1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
O=C(Nc1ccccc1F)c1ccnc2ccccc12,test_scaffolds
NC(=O)c1ccccc1NC(=O)c1ccnc2ccccc12,test_scaffolds
N#Cc1ccccc1NC(=O)c1ccnc2ccccc12,test_scaffolds
COc1ccc(C)cc1NC(=O)c1ccnc2ccccc12,test_scaffolds
O=C(Nc1ccc(F)cc1F)c1ccnc2ccccc12,test_scaffolds
COc1ccc(OC)c(NC(=O)c2ccnc3ccccc23)c1,test_scaffolds
Cc1ccc(N(Cc2ccco2)C(=O)c2ccc[nH]2)cc1,test_scaffolds
O=C(OCCCc1ccncc1)c1ccnc2ccccc12,test_scaffolds
COc1cc(C)c(NC(=O)c2ccnc3ccccc23)cc1OC,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)c1ccnc2ccccc12,test_scaffolds
CCN(CC(=O)NC(C)C)C(=O)c1ccnc2ccccc12,test_scaffolds
COC(=O)CCNC(=O)c1ccnc2ccccc12,test_scaffolds
CCC(C)C(NC(=O)c1ccnc2ccccc12)C(N)=O,test_scaffolds
CC(=O)NCCNC(=O)c1ccnc2ccccc12,test_scaffolds
CNC(=O)c1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
CSc1ccc(CN(C)C(=O)c2ccc[nH]2)cc1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)c2ccnc3ccccc23)c1,test_scaffolds
CC(NC(=O)c1ccc[nH]1)c1cccc(C(F)(F)F)c1,test_scaffolds
Cc1cc(C(=O)N(Cc2ccc(F)cc2)C2CC2)c(C)o1,test_scaffolds
NC(=O)CSc1ccccc1NC(=O)c1ccnc2ccccc12,test_scaffolds
Cc1nc2cc(C(=O)NCC(=O)NC3CC3)ccc2n1-c1ccccc1,test_scaffolds
O=C(CNC(=O)c1cccnc1Sc1ccccc1)NC1CC1,test_scaffolds
CC(C)C(NC(=O)c1cccn1C)c1ccccc1,test_scaffolds
Cn1cccc1C(=O)N1CCC(C(=O)Nc2ccccc2)CC1,test_scaffolds
CCCn1nnnc1CSc1nc2ccccc2o1,test_scaffolds
CN(Cc1ccccc1F)C(=O)CSc1nnnn1C,test_scaffolds
COC(=O)CCNC(=O)CSc1nc2cc(Cl)ccc2o1,test_scaffolds
CCCn1nnnc1CSc1n[nH]c(=O)n1CC1CCCO1,test_scaffolds
CC(C(=O)N1CCCc2ccccc21)N(C)Cc1nccn1C(F)F,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)CN(C)Cc2nccn2C(F)F)c1C,test_scaffolds
Cc1ccc2c(CN(C)Cc3nccn3C(F)F)cc(=O)oc2c1,test_scaffolds
N#Cc1ccccc1NC(=O)c1ccc(OCc2cscn2)cc1,test_scaffolds
O=C(NC1CCC(O)CC1)c1ccccc1OCc1cscn1,test_scaffolds
O=C(Cc1noc2ccccc12)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
CN1CCN(CC(=O)N2CCOCC2)c2cc(F)ccc21,test_scaffolds
O=C(Cn1ccccc1=O)Nc1ccc2c(c1)NC(=O)CS2,test_scaffolds
CC(C)COCCCNC(=O)c1ccnc2ccccc12,test_scaffolds
NS(=O)(=O)c1cccc(NC(=O)c2ccnc3ccccc23)c1,test_scaffolds
CCOC(=O)CCCNC(=O)c1ccnc2ccccc12,test_scaffolds
O=C(CCc1cccnc1)Nc1cc(Cl)ccc1N1CCOCC1,test_scaffolds
Cc1ccc(NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)c(O)c1,test_scaffolds
Cc1ccc(NC(=O)c2ccnc3ccccc23)c(O)c1,test_scaffolds
CCCNC(=O)CNC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
CC(NC(=O)c1cccc(CN2CCCC2=O)c1)c1ccncc1,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)CCCSc1ccccc1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)N(C)CC(=O)N2CCOCC2)cc1,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)CCC(=O)c1ccccc1,test_scaffolds
NC(=O)NCCC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CN(C)C(=O)CN(C)C(=O)c1ccnc2ccccc12,test_scaffolds
NC(=O)CNC(=O)CCc1nc2ccccc2n1-c1ccccc1,test_scaffolds
Cc1ccc(-c2nc(C)sc2CC(=O)NCC(N)=O)cc1,test_scaffolds
NC(=O)CNC(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
O=C(CCNC(=O)C1CC2CCC1O2)NC1CCCC1,test_scaffolds
Cc1nc2c(c(C)c1CC(=O)N(C)C1(C#N)CCC1)c(=O)[nH]n2C,test_scaffolds
COc1cc(C)sc1C(=O)N(C)CCc1ccccn1,test_scaffolds
N#CCCN(Cc1cccnc1)C(=O)C1CC2CCC1O2,test_scaffolds
CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC2CCC1O2,test_scaffolds
O=C(NCCCOc1ccc(F)cc1)C1CC2CCC1O2,test_scaffolds
Fc1cccc(CCNCc2cnn(-c3ccccc3)n2)c1,test_scaffolds
CCN(CC(F)(F)F)C(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
CCC(C)(C#N)NC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
COc1ccc(C2(NC(=O)C3CC4CCC3O4)CCCC2)cc1,test_scaffolds
O=C(CN(C(=O)C1CC2CCC1O2)C1CC1)NC1CC1,test_scaffolds
COc1cc(C)sc1C(=O)NCc1nc(-c2ccncc2)cs1,test_scaffolds
N#CCCN(Cc1ccccn1)C(=O)C1CC2CCC1O2,test_scaffolds
Cc1nc2c(c(C)c1CC(=O)N(C)C(C)CC#N)c(=O)[nH]n2C,test_scaffolds
CC(C)(C)c1nnc(SCCc2ccccn2)n1N,test_scaffolds
COCCn1cnnc1SCCc1ccccn1,test_scaffolds
CCn1c(Cc2ccccc2)nnc1SCC(O)CO,test_scaffolds
OCC(O)CSc1nnc(NCc2ccco2)s1,test_scaffolds
CC1(C)C(C(=O)N2CCC(C(N)=O)CC2)C1(C)C,test_scaffolds
COc1ccc2c(c1)N(Cc1nc3ccsc3c(=O)[nH]1)CCO2,test_scaffolds
Cc1nc(CN2CCNC(=O)C2c2cccs2)cs1,test_scaffolds
CCCc1nc(CN2CCNC(=O)C2c2cccs2)cs1,test_scaffolds
O=C(C1CCCO1)N1CCN(Cc2ccc(F)c(F)c2)CC1,test_scaffolds
CC(c1ccccc1)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
CC(C)NC(=O)CN1CCN(Cc2ccc(F)c(F)c2)CC1,test_scaffolds
O=C(C1CC2CCC1O2)N1CCC(COc2ccccc2)CC1,test_scaffolds
O=C(NCCCc1c[nH]c2ccccc12)C1CC2CCC1O2,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1sc(C)cc1OC,test_scaffolds
CCCc1cc(NC(=O)c2sc(C)cc2OC)n[nH]1,test_scaffolds
CCCc1cc(NC(=O)Cc2c(C)nc3c(c2C)c(=O)[nH]n3C)n[nH]1,test_scaffolds
O=C(NCCCC(=O)N1Cc2ccccc2C1)C1CC2CCC1O2,test_scaffolds
Cc1nc2c(c(C)c1CC(=O)NC(C)C(C)(C)C)c(=O)[nH]n2C,test_scaffolds
CCC(C)(CC)NC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
O=C(CCc1ccccc1Cl)OCC(=O)N1CCOCC1,test_scaffolds
Cc1nc(CC(=O)OCC(=O)N2CCCC2)cs1,test_scaffolds
O=C(COc1nncc2ccccc12)N1CCCC1,test_scaffolds
COc1cccc(OC)c1OCC(=O)N1CCCCC1C,test_scaffolds
C=CCN(CC(=O)N1CCCC1)S(=O)(=O)c1ccc(OC)cc1,test_scaffolds
Cc1nnc(COc2ccccc2C(=O)NCc2ccccc2)o1,test_scaffolds
CC(=O)c1cccc(OCC(=O)N2CCCCC2C)c1,test_scaffolds
COC(=O)c1cccc(OCC(=O)N2CCCCC2C)c1,test_scaffolds
COc1cc(C)ccc1OCC(=O)N1CCCCC1C,test_scaffolds
COC(=O)Cc1ccc(OCC(=O)N2CCCCC2C)cc1,test_scaffolds
COc1cc(C)cc(OC)c1OCC(=O)N1CCC(C)CC1,test_scaffolds
COc1cc(C)cc(OC)c1OCC(=O)N1C(C)CCCC1C,test_scaffolds
COc1cc(C)cc(OC)c1OCCOc1ccc(C#N)cc1,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(=O)N1CCCCC1C,test_scaffolds
Cc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccccc1F,test_scaffolds
COc1cc(C#N)ccc1OCCOc1ccccc1F,test_scaffolds
CCc1nnc(NC(=O)COc2cc(Cl)cc(Cl)c2)s1,test_scaffolds
CCc1cccc(OCCOc2ccc(C(N)=O)cc2)c1,test_scaffolds
O=C(CCc1ccncc1)Nc1ccc(F)cc1OCC(F)(F)F,test_scaffolds
CC1CN(Cc2ccc3ccccc3n2)CC(C)O1,test_scaffolds
COC(=O)C1CCN(C(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)CC1,test_scaffolds
O=C1Cc2cc(NC(=O)C3CC(=O)N(CC(F)(F)F)C3)ccc2N1,test_scaffolds
O=C1Cc2cc(NC(=O)c3ccc[nH]c3=O)ccc2N1,test_scaffolds
CC1CCc2c(C(=O)Nc3ccc4c(c3)CC(=O)N4)csc2C1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1ccc2c(c1)CC(=O)N2,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc2c(c1)CC(=O)N2,test_scaffolds
O=C1Cc2cc(NC(=O)c3ccc(N4CCCC4)nc3)ccc2N1,test_scaffolds
CCNC(=O)NC1(C(=O)Nc2ccc3c(c2)CC(=O)N3)CCCC1,test_scaffolds
O=C(CCc1cccnc1)Nc1ccc2c(c1)CC(=O)N2,test_scaffolds
Cn1cc(-c2ncc(C(=O)Nc3ccc4c(c3)CC(=O)N4)s2)cn1,test_scaffolds
O=C1Cc2cc(NC(=O)c3csc(-c4ncccn4)n3)ccc2N1,test_scaffolds
O=C(CCn1ccccc1=O)Nc1ccc2c(c1)CC(=O)N2,test_scaffolds
COC(=O)C1CC1C(=O)Nc1ccc2c(c1)CC(=O)N2,test_scaffolds
O=C1Cc2cc(NC(=O)c3csc4c3CCCC4)ccc2N1,test_scaffolds
O=C1Cc2cc(NC(=O)c3cccn3CCc3ccccc3)ccc2N1,test_scaffolds
CCCC(C)N1CC(C(=O)Nc2ccc3c(c2)CC(=O)N3)CC1=O,test_scaffolds
CC(CNC(=O)c1c[nH]c2ccccc2c1=O)Oc1ccccc1,test_scaffolds
CC(CNC(=O)c1cc2c([nH]c1=O)CCCC2=O)Oc1ccccc1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCC(C)Oc3ccccc3)cc12,test_scaffolds
Cc1cc(C)nc(SCC(=O)NCC(C)Oc2ccccc2)n1,test_scaffolds
CC(CNC(=O)c1cc(Cl)c[nH]1)Oc1ccccc1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NCC(C)Oc2ccccc2)c1C,test_scaffolds
CC(NC(C)c1ccc(F)c(F)c1)C(=O)Nc1ccc(Cl)cn1,test_scaffolds
CC(=O)N1CCN(C(=O)CN2CCC(C)Sc3ccccc32)CC1,test_scaffolds
CC(=O)N(c1nc(CN2c3ccccc3OCC2C)cs1)C1CC1,test_scaffolds
CN(Cc1ccc2ccccc2n1)Cc1nc2ccccc2s1,test_scaffolds
CCOC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
Cc1nc(CN2c3ccccc3OCC2C)oc1C,test_scaffolds
O=C(c1ccc(Sc2ccccc2Cl)nn1)N1CCC1,test_scaffolds
Cc1ccc(-n2ccnc2)c(C(=O)Nc2cc(C)on2)c1,test_scaffolds
CCN(Cc1cc(=O)n2nccc2[nH]1)CC(O)c1ccc(C)cc1,test_scaffolds
O=C(Cn1nnc(-c2ccsc2)n1)Nc1ccc(F)cc1Cl,test_scaffolds
Cc1cc(CN(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)no1,test_scaffolds
Fc1ccc(OCCCOc2nnc3ccccn23)cc1,test_scaffolds
CCOCC1CCCN(C(=O)c2ccc(S(=O)(=O)NC)o2)C1,test_scaffolds
CCOCC1CCCN(C(=O)c2cc(C)n[nH]2)C1,test_scaffolds
CCOCC1CCCN(C(=O)CNC(=O)NCc2ccco2)C1,test_scaffolds
CCCc1cc(C(=O)N2CCCC(COCC)C2)[nH]n1,test_scaffolds
CCOCC1CCCN(C(=O)Cc2cc3ccccc3[nH]c2=O)C1,test_scaffolds
CCOCC1CCCN(C(=O)c2cc(C(C)(C)C)n[nH]2)C1,test_scaffolds
COc1cc(CCC(=O)Nc2c(C)n[nH]c2C)cc(OC)c1,test_scaffolds
COc1ccccc1OC(=O)CCn1cnc2ccccc21,test_scaffolds
O=C(C(O)c1ccccc1)N1CCN(c2ccccc2F)CC1,test_scaffolds
O=C(C(O)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1,test_scaffolds
O=C(NCc1cccc(Cl)c1)C(O)c1ccccc1,test_scaffolds
O=C(NCc1nc2ccccc2[nH]1)C(O)c1ccccc1,test_scaffolds
O=C(Nc1ccc(F)c(Cl)c1)C1CCN(C(=O)c2ccc[nH]2)CC1,test_scaffolds
O=C(NCc1ccccc1F)C(O)c1ccccc1,test_scaffolds
Cc1ccccc1CN(C)C(=O)C(O)c1ccccc1,test_scaffolds
COc1ccc(CN(C)C(=O)C(O)c2ccccc2)cc1,test_scaffolds
O=C(Cn1ccccc1=O)Nc1nc2c3c(ccc2s1)CCCC3,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)c1cc2cc(F)ccc2[nH]1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)CNC(=O)NCc1ccco1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)c1c(Cl)c2ccccc2n1C,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)C(C)NC(=O)Nc1ccccc1,test_scaffolds
CCOc1ccc2cc(C(=O)NC(C)c3c(C)noc3C)[nH]c2c1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)c1cc2ccc(Cl)cc2[nH]1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)c1cc2cc(Cl)ccc2[nH]1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)C(C)NC(=O)CC1CCCCC1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)c1cccc2cn[nH]c12,test_scaffolds
Cc1cc(C)c2cc(C(=O)NC(C)c3c(C)noc3C)[nH]c2c1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)CNC(=O)NC1CCCCC1,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
Cc1ccc2cc(C(=O)NC(C)c3c(C)noc3C)[nH]c2c1,test_scaffolds
CC(NC(N)=O)C(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
CCCNC(=O)CCC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
CC(NC(=O)C(O)c1ccccc1)c1ccc(Cl)cc1Cl,test_scaffolds
CN(Cc1cccc(Cl)c1)C(=O)C(O)c1ccccc1,test_scaffolds
CC(C)c1ccc(CN(C)C(=O)C(O)c2ccccc2)cc1,test_scaffolds
CSc1ccc(CN(C)C(=O)C2CCCN(C(N)=O)C2)cc1,test_scaffolds
CSc1ccc(CN(C)C(=O)c2cc(Cl)c[nH]2)cc1,test_scaffolds
Cc1ccccc1CNC(=O)C(O)c1ccccc1,test_scaffolds
CCc1ccc(C(C)NC(=O)C(O)c2ccccc2)cc1,test_scaffolds
CC(NC(=O)C(O)c1ccccc1)c1ccc(Cl)c(Cl)c1,test_scaffolds
CCC(C)n1nccc1NC(=O)Cn1nnc(-c2ccc(C)cc2)n1,test_scaffolds
CC(NC(=O)CCn1cnc2ccccc21)c1ccncc1,test_scaffolds
CC(NC(=O)C(O)c1ccccc1)c1cccc(C(F)(F)F)c1,test_scaffolds
COc1ccc(C(NC(=O)c2cc(C(C)=O)c[nH]2)C(C)C)cc1,test_scaffolds
O=C(CCn1cnc2ccccc21)Nc1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1ccc(Cn2nccc2NC(=O)c2cnn(-c3ccccc3)c2)o1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)C(O)c1ccccc1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)C(O)c2ccccc2)cc1,test_scaffolds
O=C(CCc1ccc(F)cc1)Oc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(CCc1ccccc1F)Oc1cccc(N2CCCC2=O)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NC(c2ccccc2)C(C)C)c1,test_scaffolds
Cc1nc(CNC(=O)C2CC(=O)N(C(C)C)C2)no1,test_scaffolds
CNS(=O)(=O)c1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
CC(CC(=O)N(C)Cc1ccncc1)C(=O)c1cccc(F)c1,test_scaffolds
CC(=O)c1ccccc1NC(=O)CCCSc1n[nH]c(N)n1,test_scaffolds
CC(Sc1ncn[nH]1)C(=O)Nc1sccc1C(N)=O,test_scaffolds
c1ccc(-n2cnnc2SCc2ccc3ccccc3n2)cc1,test_scaffolds
O=C(NCc1nccc2ccccc12)C(O)c1ccccc1,test_scaffolds
CSc1ccc(OC(C)C(=O)NCc2cccs2)cc1,test_scaffolds
O=C(OCc1coc(-c2ccccc2)n1)c1cnn(-c2ccccc2)c1,test_scaffolds
Cc1nc(-c2c[nH]c(C(=O)Nc3ccnn3C(C)C)c2)cs1,test_scaffolds
Cc1cccc(NS(=O)(=O)c2cc(C(=O)N3CCC3)ccc2C)c1,test_scaffolds
NC(=O)NC(CC(=O)N1CCC1)c1cccc(Oc2ccccc2)c1,test_scaffolds
CCC1c2ccsc2CCN1C(=O)COc1ccccc1C(N)=O,test_scaffolds
CCOC(=O)c1csc(NC(=O)c2occc2-c2ccccc2)n1,test_scaffolds
COc1ccc(-c2nc(NC(=O)c3cc(C)oc3C)n[nH]2)cc1,test_scaffolds
CN1CCN(CC(=O)N2CCOCC2)c2ccc(F)cc21,test_scaffolds
CC(C)c1nnc(NC(=O)Cn2cnnn2)s1,test_scaffolds
Cc1nc(C(C)(C)NCc2nnnn2C2CC2)sc1C,test_scaffolds
Cc1nc(C(C)(C)NCC(=O)NC(C)(C#N)C2CC2)sc1C,test_scaffolds
CCOC(=O)NCCC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
O=C1COc2cc(C(=O)NC3(c4ccccc4)CCCC3)ccc2N1,test_scaffolds
NC(=O)NCCCCC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
CC(=O)NCC(=O)NCC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
CCNC(=O)CCC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)NC2(c3ccccc3)CCCCC2)o1,test_scaffolds
O=C1CCC(C(=O)N(CCc2cccc(F)c2)C2CC2)N1,test_scaffolds
CC1CCCC(NC(=O)COc2ccccn2)C1C,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)COc2ccccn2)cc1,test_scaffolds
CC(=O)c1ccc(OCCCC(=O)N2CCOCC2)cc1,test_scaffolds
COc1ccc2ccccc2c1CNC(=O)c1c[nH]c(C)cc1=O,test_scaffolds
COc1ccc(OCCOc2ccccc2OC)cc1,test_scaffolds
CSc1ncc(C(=O)NC2CCC(O)CC2)n1-c1ccc(F)cc1,test_scaffolds
CC(C)(C)c1cccc(OCCNC(=O)c2csnn2)c1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCCOc2cccc(C(C)(C)C)c2)c1,test_scaffolds
N#Cc1ccccc1NC(=O)C1CC(=O)N(c2ccccc2Cl)C1,test_scaffolds
O=C(Nc1cnn(-c2cccc(C(F)(F)F)c2)c1)c1csnn1,test_scaffolds
COc1ccccc1C(NC(=O)c1ccon1)c1noc(C)n1,test_scaffolds
COCCNC(=O)CN1CCN(Cc2ccc(F)c(F)c2)CC1,test_scaffolds
CC(Sc1nnnn1C1CC1)c1nnc(-c2cccc(Cl)c2)o1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2C)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2C#N)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1,test_scaffolds
CC(NC(C)c1ccccc1Cl)C(=O)NCC1CCCO1,test_scaffolds
CC(NC(C)c1ccc(Cl)cc1)C(=O)NCC1CCCO1,test_scaffolds
CC(NC(c1ccccc1)C(C)C)C(=O)NCC1CCCO1,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(C(=O)c2oncc2C)CC1,test_scaffolds
NC(=O)c1nccnc1C(=O)NC1CCC(c2ccccc2)CC1,test_scaffolds
Cc1cc(=O)c(C(=O)N(C)CC23CC4CC(CC(C4)C2)C3)c[nH]1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)N2CCOCC2CC(C)C)o1,test_scaffolds
Cc1cc(C(=O)N2CCOCC2CC(C)C)[nH]n1,test_scaffolds
CC(C)CC1COCCN1C(=O)c1cc(C(N)=O)cs1,test_scaffolds
CCCc1cc(C(=O)N2CCOCC2CC(C)C)[nH]n1,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCOCC2CC(C)C)s1,test_scaffolds
CC(C)CC1COCCN1C(=O)C(C)NC(=O)c1ccoc1,test_scaffolds
CC(C)CC1COCCN1C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CC(C)CC1COCCN1C(=O)c1cc(Br)c[nH]1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)N2CCOCC2CC(C)C)c1,test_scaffolds
CC(C)CC1COCCN1C(=O)c1cc(C(C)(C)C)n[nH]1,test_scaffolds
CC(C)CC1COCCN1C(=O)c1ccc(S(N)(=O)=O)o1,test_scaffolds
O=C1CCCN1c1ccc(NCCOc2ccccc2F)cc1,test_scaffolds
O=C1CCCN1c1ccc(NCCOc2ccc(F)cc2)cc1,test_scaffolds
N#CCCN(Cc1cccnc1)S(=O)(=O)Cc1ccccc1,test_scaffolds
O=S(=O)(c1c(F)cccc1F)N(Cc1ccncc1)C1CC1,test_scaffolds
CCOC(=O)Cc1ccccc1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
CCC(C#N)Oc1cccc(CNC(=O)c2ccc[nH]2)c1,test_scaffolds
CCC(C#N)Oc1cccc(CNC(=O)c2cnc3[nH]nc(C)c3c2)c1,test_scaffolds
CCC(C#N)Oc1cccc(CNC(=O)c2cc(Cl)c[nH]2)c1,test_scaffolds
CCC(C#N)Oc1cccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)c1,test_scaffolds
CCC(C#N)Oc1cccc(CNC(=O)c2cc(C(C)=O)c[nH]2)c1,test_scaffolds
O=C(CCn1cncn1)Nc1ccc(Cl)cc1OCC(F)(F)F,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)N(C)c2ccccc2)CC1,test_scaffolds
Cc1ccc2[nH]cc(CCC(=O)Nc3cccc(-n4cnnc4)c3)c2c1,test_scaffolds
N#CCCN(CCC#N)C(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
O=C(Cn1c(-c2cscn2)nc2ccccc21)N1CCC1,test_scaffolds
Cc1cccc(-c2nc(CC(=O)N3CCCC(C(N)=O)C3)cs2)c1,test_scaffolds
CC(CC(=O)N1CCN(C(=O)N(C)C)CC1)Cc1cccc(F)c1,test_scaffolds
CCN(C(=O)CNC(=O)COc1ccccc1)c1ccc(F)cc1,test_scaffolds
NC(=O)c1nccnc1C(=O)NCCc1cccc2ccccc12,test_scaffolds
O=C(COc1cccc(-n2cncn2)c1)N(C1CCCC1)C1CC1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2cccc(-n3cncn3)c2)c1C,test_scaffolds
O=C(CCC(=O)N(Cc1ccccc1F)C1CC1)N1CCOCC1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2ccc(Br)cc2)o1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2cccc(F)c2)o1,test_scaffolds
O=C(CNc1cccc(F)c1)N(Cc1ccco1)CC(F)(F)F,test_scaffolds
O=C1CN(C(=O)CNc2ccc(-c3ccccc3)cc2)CCN1,test_scaffolds
CC(C)Oc1ccc(C#N)cc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
CCCn1cc(NC(=O)Nc2ccccc2CC(=O)N(C)C)cn1,test_scaffolds
COc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)c(Cl)c1,test_scaffolds
CCCn1cc(NC(=O)Nc2ccc(F)c(C(=O)NC)c2)cn1,test_scaffolds
Cc1noc(C)c1NC(=O)NCc1cc(Cl)ccc1OC(F)F,test_scaffolds
O=C(Nc1cnn(CC(F)F)c1)Nc1cccnc1-n1cncn1,test_scaffolds
CCCn1cc(NC(=O)Nc2cccc(C(C)OC)c2)cn1,test_scaffolds
COC(C)c1cccc(NC(=O)Nc2cnn(CC(F)F)c2)c1,test_scaffolds
O=C(Nc1cnn(CC(F)F)c1)Nc1cc(F)ccc1Cl,test_scaffolds
N#Cc1cc(NC(=O)Nc2cnn(CC(F)F)c2)ccc1F,test_scaffolds
CCN(Cc1ccccc1)C(=O)CNCc1cccc(Cl)c1,test_scaffolds
Cc1cccc(C)c1NCC(=O)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1cccc(C)c1NCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
Cc1cccc(C)c1NCC(=O)N(C)Cc1ccco1,test_scaffolds
CNC(=O)c1cccc(COc2cccc(-c3noc(C)n3)c2)c1,test_scaffolds
Cc1cccc(C)c1NCC(=O)NCCc1nc2ccccc2s1,test_scaffolds
CNC(=O)c1cccc(COc2ccc(NC(=O)C3CC3)cc2)c1,test_scaffolds
Cc1ccc(CN(C)C(=O)CN(c2ccccc2)C(C)C)o1,test_scaffolds
Cc1ccc(-c2nnco2)cc1NC(=O)NCC(C)c1ccsc1,test_scaffolds
CS(=O)c1cccc(NC(=O)Nc2cnn(CC(F)F)c2)c1,test_scaffolds
CNC(=O)c1cccc(CNc2cc(NC(=O)C3CC3)ccc2C)c1,test_scaffolds
CCc1nnsc1C(=O)Nn1cnc2ccccc2c1=O,test_scaffolds
CC(=O)N1CCc2cc(NCc3ccc(-n4cccn4)cc3)ccc21,test_scaffolds
Fc1ccc(CNC(CN2CCOCC2)c2ccccc2)c(F)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)C2CCC(=O)N2)cc1,test_scaffolds
O=C(NC1CCN(C(=O)CC2(O)CCCC2)CC1)c1ccccc1F,test_scaffolds
CC(=O)N1CCN(Cc2ccc(Cl)cc2Br)CC1,test_scaffolds
OCCN1CCN(Cc2ccc(Cl)cc2Br)CC1,test_scaffolds
CNC(=O)c1cccc(CN2CCN(C(=O)C3CCCO3)CC2)c1,test_scaffolds
CNC(=O)c1cccc(CN2CCN(S(N)(=O)=O)CC2)c1,test_scaffolds
CNC(=O)c1cccc(CN2CCN(C(=O)C(C)(C)C)CC2)c1,test_scaffolds
CNC(=O)c1cccc(CN2CCOc3ccccc32)c1,test_scaffolds
CNC(=O)c1cccc(CN2CCN(C(=O)N(C)C)CC2)c1,test_scaffolds
CNC(=O)c1cccc(CN2CCN(C(=O)COC)CC2)c1,test_scaffolds
CNC(=O)c1cccc(CN2CCN(C(=O)CCC(C)C)CC2)c1,test_scaffolds
CN(C)C(=O)CN(C)C(=O)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
CC(C)c1cc(C(=O)N(C)CC(=O)N(C)C)c2ccccc2n1,test_scaffolds
NC(=O)CN1CCN(Cc2ccc(Cl)cc2Br)CC1,test_scaffolds
CNC(=O)c1cccc(CN2CCN(C(=O)OCC(C)C)CC2)c1,test_scaffolds
CCC(=O)N1CCN(Cc2cccc(C(=O)NC)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(Cl)cc2Br)CC1,test_scaffolds
CCN(CCC#N)C(=O)CNC1(c2cccc(C)c2)CCCC1,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)OCC1CCCCO1,test_scaffolds
COc1ccccc1CC(=O)N(C)Cc1ccc(SC)cc1,test_scaffolds
CSc1ccc(CN(C)C(=O)Cc2cccc(F)c2)cc1,test_scaffolds
CSc1ccc(CN(C)C(=O)Cc2ccc(F)cc2)cc1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1c(F)cccc1F,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OCCOc2ccc(F)cc2)cc1,test_scaffolds
CNC(=O)c1ccc(CN(CCc2cccc(F)c2)C2CC2)cc1,test_scaffolds
CN(C)C(=O)c1cccc(CN(CCc2cccc(F)c2)C2CC2)c1,test_scaffolds
CC(C)CC1COCCN1CC(=O)N1CCC2(CC1)OCCO2,test_scaffolds
Cc1ccc(OCC(O)CN2CCOCC2CC(C)C)cc1,test_scaffolds
CC(C)CC1COCCN1CCn1nc2ccccn2c1=O,test_scaffolds
CC(C)CC1COCCN1CC(=O)Nc1ccnn1C1CCCC1,test_scaffolds
CC(C)CC1COCCN1CC(=O)c1c[nH]c2ccccc12,test_scaffolds
CC(C)CC1COCCN1Cc1coc(-c2cccs2)n1,test_scaffolds
COc1ccccc1NC(=O)CN1CCOCC1CC(C)C,test_scaffolds
CC(C)CC1COCCN1Cc1nc(-c2ccco2)no1,test_scaffolds
CC(C)CC1COCCN1CC(=O)Nc1ccc(F)cc1,test_scaffolds
CC(C)CC1COCCN1Cc1nc(Cc2ccccc2)no1,test_scaffolds
CC(C)CC1COCCN1Cc1nc2c(oc3ccccc32)c(=O)[nH]1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)CN2CCOCC2CC(C)C)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)CN2CCOCC2CC(C)C)c1,test_scaffolds
Cc1noc(C)c1CN1CCOCC1CC(C)C,test_scaffolds
CC(C)CC1COCCN1CC(=O)N(C)c1ccccc1,test_scaffolds
CC(C)CC1COCCN1Cc1nnc(C(C)(C)C)o1,test_scaffolds
CC(C)CC1COCCN1CC(=O)N(C1CCCC1)C1CC1,test_scaffolds
COc1ccccc1-c1noc(CN2CCOCC2CC(C)C)n1,test_scaffolds
COC(=O)c1cccc(NC(=O)CN2CCOCC2CC(C)C)c1,test_scaffolds
CC(C)CC1COCCN1Cc1nc(-c2ccc(F)cc2)no1,test_scaffolds
CC(C)CC1COCCN1CC(=O)N1CCc2ccccc2C1,test_scaffolds
COc1ccc(C)cc1NC(=O)CN1CCOCC1CC(C)C,test_scaffolds
Cc1cccc(C)c1NC(=O)CN1CCOCC1CC(C)C,test_scaffolds
CC(=O)c1ccccc1NC(=O)CN1CCOCC1CC(C)C,test_scaffolds
CCN(CC(=O)N(C)Cc1ccco1)c1ccc(F)cc1,test_scaffolds
CCN(CC(=O)N(C)Cc1ccc(C)o1)c1ccc(F)cc1,test_scaffolds
CC(C)CC1COCCN1Cc1nc(-c2ccc3c(c2)OCO3)no1,test_scaffolds
CC(C)CC1COCCN1CC(=O)NCC1CCC1,test_scaffolds
COc1ccc(-c2nc(CN3CCOCC3CC(C)C)no2)cc1,test_scaffolds
COc1cc(NC(=O)CN2CCOCC2CC(C)C)cc(OC)c1,test_scaffolds
COc1ccc(NC(=O)CN2CCOCC2CC(C)C)c(OC)c1,test_scaffolds
CC(C)CC1COCCN1CC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)CN2CCOCC2CC(C)C)c1,test_scaffolds
CC(C)CC1COCCN1CC(=O)Nc1ccccc1C(N)=O,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CN2CCOCC2CC(C)C)cc1,test_scaffolds
CC(C)CC1COCCN1CC(=O)Nc1ccc(C#N)c(Cl)c1,test_scaffolds
CC(C)CC1COCCN1CC(=O)Nc1cccc(C(=O)N(C)C)c1,test_scaffolds
CC(C)CC1COCCN1CC(=O)N1CCOCC1,test_scaffolds
CC(C)CC1COCCN1CC(=O)Nc1ccc(F)cc1F,test_scaffolds
CC(C)CC1COCCN1CC(=O)Nc1ccc(C(=O)N(C)C)cc1,test_scaffolds
CC(C)CC1COCCN1CC(=O)N(CCC#N)c1ccccc1,test_scaffolds
Cc1ccc(NC(=O)CN2CCOCC2CC(C)C)cc1,test_scaffolds
CCC1c2ccsc2CCN1Cc1csc(C)n1,test_scaffolds
Cc1ccc(-c2nc(NC(=O)CCCC(=O)N(C)C)sc2C)cc1,test_scaffolds
O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc[nH]1,test_scaffolds
O=C(OCc1noc(-c2ccc(F)cc2)n1)c1ccccn1,test_scaffolds
CCOCC1CCCN(S(=O)(=O)N2CCCCCC2)C1,test_scaffolds
CCOCC1CCCN(S(=O)(=O)N2CCOCC2)C1,test_scaffolds
CCOCC1CCCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1,test_scaffolds
CCOCC1CCCN(S(=O)(=O)N2CC(C)OC(C)C2)C1,test_scaffolds
Cc1noc(C)c1C(C)NS(=O)(=O)Cc1cccc(F)c1,test_scaffolds
Cc1ccccc1CS(=O)(=O)NC(C)c1c(C)noc1C,test_scaffolds
Cc1noc(C)c1C(C)NS(=O)(=O)N1CCCCCC1,test_scaffolds
NC(=O)c1ccc(S(=O)(=O)NC2(c3ccccc3)CCCC2)cc1,test_scaffolds
c1ccc(-c2nc(CSc3nnnn3CC3CCCO3)no2)cc1,test_scaffolds
CCN(C)C(=O)c1cccc(OS(=O)(=O)c2cnn(C)c2)c1,test_scaffolds
O=C(COC(=O)c1cc(-c2ccccc2)on1)NC1CCCCC1,test_scaffolds
CCN(CC)C(=O)CN1CCN(C(=O)NCc2cccs2)CC1,test_scaffolds
CC(C)CC1COCCN1S(=O)(=O)N1CCOCC1,test_scaffolds
CC(C)CC1COCCN1S(=O)(=O)N1CCCC(C)C1,test_scaffolds
CC(=O)c1cccc(NC(=O)C(C)Nc2ccc3c(c2)CC(=O)N3)c1,test_scaffolds
CC(Nc1ccc2c(c1)CC(=O)N2)C(=O)Nc1ccc(F)c(F)c1,test_scaffolds
CC(Nc1ccc2c(c1)CC(=O)N2)C(=O)N1CCc2sccc2C1,test_scaffolds
CSc1cccc(NC(=O)C(C)Nc2ccc3c(c2)CC(=O)N3)c1,test_scaffolds
COc1cccc(CNC(=O)C(C)Nc2ccc3c(c2)CC(=O)N3)c1,test_scaffolds
CC(Nc1ccc2c(c1)CC(=O)N2)c1cc(F)ccc1F,test_scaffolds
CC(Nc1ccc2c(c1)CC(=O)N2)C(=O)Nc1cccc(C#N)c1,test_scaffolds
COc1ccccc1NC(=O)C(C)Nc1ccc2c(c1)CC(=O)N2,test_scaffolds
CC(Nc1ccc2c(c1)CC(=O)N2)c1c(F)cccc1F,test_scaffolds
NC(=O)C(Nc1ccc2c(c1)CC(=O)N2)c1ccccc1,test_scaffolds
CC(Nc1ccc2c(c1)CC(=O)N2)C(=O)NCc1ccccc1Cl,test_scaffolds
Cc1cc(NC(=O)C(C)Nc2ccc3c(c2)CC(=O)N3)on1,test_scaffolds
Cc1ccccc1C(C)NC(=O)C(C)Nc1ccc2c(c1)CC(=O)N2,test_scaffolds
CSc1ccc(NC(=O)C(C)Nc2ccc3c(c2)CC(=O)N3)cc1,test_scaffolds
CC(Nc1ccc2c(c1)CC(=O)N2)c1ccccc1F,test_scaffolds
CC(Nc1ccc2c(c1)CC(=O)N2)C(=O)Nc1ccc(F)cc1F,test_scaffolds
NC(=O)C(Nc1ccc2c(c1)CC(=O)N2)c1ccc(F)cc1,test_scaffolds
CC(Nc1ccc2c(c1)CC(=O)N2)C(=O)Nc1ccccc1C#N,test_scaffolds
CC(Nc1ccc2c(c1)CC(=O)N2)C(=O)Nc1cc(F)ccc1F,test_scaffolds
Cc1cccc(C)c1NC(=O)C(C)Nc1ccc2c(c1)CC(=O)N2,test_scaffolds
CCN(C(=O)C(C)Nc1ccc2c(c1)CC(=O)N2)c1ccccc1,test_scaffolds
CC(Nc1ccc2c(c1)CC(=O)N2)C(=O)Nc1cccc(F)c1,test_scaffolds
CCC(Nc1ccc2c(c1)CC(=O)N2)c1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)C(C)Nc1ccc2c(c1)CC(=O)N2,test_scaffolds
CC(Nc1ccc2c(c1)CC(=O)N2)C(=O)Nc1ccc(Cl)cc1,test_scaffolds
COc1ccc(NC(=O)C(C)Nc2ccc3c(c2)CC(=O)N3)cc1,test_scaffolds
CC(Nc1ccc2c(c1)CC(=O)N2)C(=O)NC(C)c1ccccc1,test_scaffolds
CCOc1ccccc1NC(=O)C(C)Nc1ccc2c(c1)CC(=O)N2,test_scaffolds
CCOc1ccc(NC(=O)C(C)Nc2ccc3c(c2)CC(=O)N3)cc1,test_scaffolds
Cc1ccccc1CNC(=O)C(C)Nc1ccc2c(c1)CC(=O)N2,test_scaffolds
CCC1CCCCN1C(=O)c1cc(-c2csc(C)n2)cn1C,test_scaffolds
CCC(C)n1nccc1NC(=O)c1cc(-c2csc(C)n2)cn1C,test_scaffolds
O=C(CCCSc1ccccc1)NCc1nnc2n1CCCCC2,test_scaffolds
COc1ccc(SCC(=O)NCc2nnc3n2CCCCC3)cc1,test_scaffolds
Cc1nc(C)c(CCC(=O)NC(C)c2ccc(C)o2)c(=O)[nH]1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)CSc1cccc(C(F)(F)F)c1,test_scaffolds
CC(=O)c1cccc(OCC(=O)N2CCCC(O)C2)c1,test_scaffolds
CNC(=O)COc1ccc(CNC(=O)C2C(C)(C)C2(C)C)cc1,test_scaffolds
CC(=O)c1ccccc1C(=O)N1CCOc2ccccc2C1,test_scaffolds
COc1cc(C#N)ccc1OCCCc1nc(-c2cccs2)no1,test_scaffolds
Cc1cc(C)c(C(=O)NCCCN(C)c2ccc(F)cc2)c(=O)[nH]1,test_scaffolds
CCc1nc(CNC(c2noc(C)n2)c2ccccc2OC)cs1,test_scaffolds
CCOC(CC(=O)Nc1ccc(-n2ccnc2)nc1)C1=CCCC1,test_scaffolds
CC(CCOc1ccccc1)C(=O)NCc1cn2ccsc2n1,test_scaffolds
CN(CC(=O)NC1CC1)C(=O)Cn1nc(-c2ccco2)oc1=O,test_scaffolds
CC(CNC(=O)Nc1nnc(C2CC2)s1)Oc1ccccc1,test_scaffolds
Cc1nc(-c2cc(C(=O)N3CCCC(C(N)=O)C3)n(C)c2)cs1,test_scaffolds
COc1ccccc1NC(=O)NCC(C)Oc1ccccc1,test_scaffolds
CC(CNC(=O)NC1CCCC1)Oc1ccccc1,test_scaffolds
Cc1nc(-c2cc(C(=O)N3CCC(C)CC3)n(C)c2)cs1,test_scaffolds
CC(CNC(=O)Nc1cccc(C#N)c1)Oc1ccccc1,test_scaffolds
CC(CNC(=O)Nc1ccc(C#N)cc1)Oc1ccccc1,test_scaffolds
CC(c1ccccn1)N(C(=O)c1cc(-c2ccccn2)no1)C1CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2ccc(Br)cc2F)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2ccccc2Br)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2cccc(C(=O)OC)c2)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2ccc(C)cc2)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)N(CCC#N)c2ccccc2)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2cccc(C#N)c2)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2ccc(Br)cc2)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2ccc(F)cc2)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)c2ccccc2)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2ccc(F)c(F)c2)CC1,test_scaffolds
CCCn1nnnc1CN1CCN(C(=O)NCC)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)N(CC)c2ccccc2)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)N(CC)c2ccccc2)CC1,test_scaffolds
CCN(CC)C(=O)CN1CCN(Cc2ccc(F)c(F)c2)CC1,test_scaffolds
COC(=O)c1cc(CN(C)CCc2ccncc2)oc1C,test_scaffolds
Cc1cc(CN2CCN(C(C)C(=O)N(C)CCC#N)CC2)on1,test_scaffolds
CC(=O)NC(C(=O)OCCc1scnc1C)C1CCCC1,test_scaffolds
O=C(Cn1nnc(-c2cccs2)n1)NC1(c2ccccc2)CCC1,test_scaffolds
NC(=O)CCN(C(=O)c1cc(-c2ccccc2)on1)c1ccccc1,test_scaffolds
Cc1nc(CNC(=O)C2CCCN(C(=O)NC3CCCC3)C2)oc1C,test_scaffolds
CSc1nc(C2CC2)nc(C)c1C(=O)NCc1nc(C)c(C)o1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1cccc(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
Cc1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1Cl,test_scaffolds
CCOC(=O)c1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccccc1Cl,test_scaffolds
CC(=O)c1cccc(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccccc1F,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccccc1C(F)(F)F,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccccc1,test_scaffolds
CC(=O)c1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1cccc(Cl)c1,test_scaffolds
Cc1ccc(CNC(=O)c2cc(Cl)c[nH]2)cc1F,test_scaffolds
CC(C)CC1COCCN1C(=O)NC1CCCC1,test_scaffolds
CCC(C#N)Oc1cccc(CNC(=O)NCc2ccccc2)c1,test_scaffolds
CCC(C#N)Oc1cccc(CNC(=O)NCc2ccccc2F)c1,test_scaffolds
Cc1nccn1-c1ncccc1CNC(=O)c1ccc(F)nc1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)NCC(C)(C)N1CCOCC1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)NCCc1cccs1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)NCCN1CCOCC1,test_scaffolds
O=C(NC1CC1)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CC(C)CC1COCCN1C(=O)NCCC1CCCO1,test_scaffolds
Cc1nc(-c2cc(C(=O)N3CCCC(C)C3)n(C)c2)cs1,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)NCCc1ccccc1,test_scaffolds
CCOCC1CCCN(C(=O)NCC(C)Cn2nc(C)cc2C)C1,test_scaffolds
CC(C)CC1COCCN1C(=O)NCc1nccs1,test_scaffolds
CCOCC1CCCN(C(=O)NC(C)Cn2nc(C)cc2C)C1,test_scaffolds
CC(C)CC1COCCN1C(=O)NCCC(=O)NC1CCCC1,test_scaffolds
CCOCC1CCCN(C(=O)NC2CC2c2ccccc2)C1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)NCc1cscn1,test_scaffolds
C#CCNC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1ccc(CNC(=O)N2CCNC(=O)C2)cc1F,test_scaffolds
Cc1nc(-c2cc(C(=O)N3CCCCC3C)n(C)c2)cs1,test_scaffolds
O=C(NCc1cccc(N2CCCCC2=O)c1)C(O)c1ccccc1,test_scaffolds
CN(CCc1ccccn1)C(=O)Cc1cn2ccsc2n1,test_scaffolds
Cc1cc(=O)c(C(=O)NCCCN(C)c2cccc(F)c2)c[nH]1,test_scaffolds
Cc1cc(C)c(C(=O)NCCCN(C)c2cccc(F)c2)c(=O)[nH]1,test_scaffolds
CN(Cc1cccs1)C(=O)C12CCC(=O)N1c1ccccc1S2,test_scaffolds
O=C(CCC(=O)N1CCOCC1)Nc1ccc(-c2nccs2)cc1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)N1CCCC(O)C1,test_scaffolds
C=CCNC(=O)CN1CCN(Cc2cccc(Cl)c2Cl)CC1,test_scaffolds
Cc1nc(-c2ccc(CCNCc3cccnc3)s2)cs1,test_scaffolds
Cc1cc(NC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)ccn1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)NCc1csc(C(C)(C)C)n1,test_scaffolds
CCc1nc(CCNC(=O)N2CCOCC2CC(C)C)cs1,test_scaffolds
Cc1csc(CCCNC(=O)NC(C)c2c(C)noc2C)n1,test_scaffolds
CC(C)CC1COCCN1C(=O)NCCc1nccn1C(F)F,test_scaffolds
CC(C)CC1COCCN1C(=O)NCc1ccc2c(c1)OCCCO2,test_scaffolds
CCOCC1CCCN(C(=O)NCCCn2cc(C)cn2)C1,test_scaffolds
CCOCC1CCCN(C(=O)NC2CC2c2ccccc2F)C1,test_scaffolds
CC(CNC(=O)NC1CCCC1C)Oc1ccccc1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)NCc1csc(C(C)C)n1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)NCCn1c(=O)oc2ccccc21,test_scaffolds
CCc1nc(CNC(=O)NC(C)c2c(C)noc2C)cs1,test_scaffolds
Cc1nc(C)c(CCNC(=O)NCC(C)Oc2ccccc2)s1,test_scaffolds
CCOCC1CCCN(C(=O)NCCc2sc(C)nc2C)C1,test_scaffolds
CCc1nc(C(C)NC(=O)NC(C)c2c(C)noc2C)cs1,test_scaffolds
O=C(c1ccncc1Cl)N1CCC2CCCCC21,test_scaffolds
Cc1cc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)no1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)NCC1(C(=O)N(C)C)CCCC1,test_scaffolds
CC(NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
CC(=O)c1ccc(OCCCC(=O)N2CCCc3ccccc32)cc1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)NC1CCN(CC(F)(F)F)C1=O,test_scaffolds
Cc1cc(CN2CCN(C(=O)NC(C)c3c(C)noc3C)CC2)no1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)NC1CCCc2ccccc21,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)N1CCN(Cc2cccs2)CC1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)NC1CCN(CC(F)(F)F)C1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)N(Cc1ccco1)Cc1ccco1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)N(C)CC1CCCC1,test_scaffolds
O=C(C1CC2CCC1O2)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
O=C(C1CC2CCC1O2)N1CCN(c2ccccc2O)CC1,test_scaffolds
Cc1ccc(Cl)cc1N1CC(C(=O)Nc2ccccc2O)CC1=O,test_scaffolds
Cc1cc(NC(=O)c2oc3ccccc3c2COC(C)C)ccn1,test_scaffolds
Cc1cc(NC(=O)Cc2cn3ccsc3n2)ccn1,test_scaffolds
Cc1cc(NC(=O)CCNC(=O)c2ccsc2)ccn1,test_scaffolds
Cc1cc(NC(=O)Cc2csc(-c3cccs3)n2)ccn1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1ccnc(C)c1,test_scaffolds
Cc1cc(NC(=O)CCn2cnc3ccccc32)ccn1,test_scaffolds
Cc1cc(NC(=O)Cn2ncc(=O)c3ccccc32)ccn1,test_scaffolds
Cc1cc(NC(=O)CCc2cnn(-c3ccccc3)c2)ccn1,test_scaffolds
CC(=O)N1CCc2cc(C(=O)Nc3ccnc(C)c3)ccc21,test_scaffolds
Cc1cc(NC(=O)CCNS(=O)(=O)c2ccc(F)cc2)ccn1,test_scaffolds
COCCNC(=O)c1occc1CSc1ccccc1,test_scaffolds
O=C(NCC(F)(F)F)c1occc1CSc1ccccc1,test_scaffolds
CC(=O)NCCNC(=O)c1occc1CSc1ccccc1,test_scaffolds
CC(C)CNC(=O)c1occc1CSc1ccccc1,test_scaffolds
CN(C)C(=O)c1occc1CSc1ccccc1,test_scaffolds
CN(CCc1ccccn1)C(=O)CCc1cccc(F)c1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)C2COc3ccccc3C2)CC1,test_scaffolds
Cc1ncsc1CCOC(=O)Cc1c[nH]c2ccccc12,test_scaffolds
CSc1nc(C2CC2)cc(C(=O)NCc2cccs2)c1C#N,test_scaffolds
COc1ccc2cc(C(=O)N(CC(N)=O)C(C)C)c(C)nc2c1,test_scaffolds
NC(=O)C1CCCCN1C(=O)c1cc(=O)c2ccccc2o1,test_scaffolds
Cc1ccc(Cn2nccc2NC(=O)CCc2ccc(C#N)cc2)o1,test_scaffolds
CCNC(=O)CN(CC)C(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
CC(C)CCc1ccc(S(=O)(=O)N2CCCC2C(N)=O)cc1,test_scaffolds
NC(=O)CCN(C(=O)C1CCCCC1)c1ccccc1,test_scaffolds
Cc1nn(C)c(NC(=O)C(C)CCOc2ccccc2)c1C,test_scaffolds
CCC(CC)C(=O)Nc1nc(-c2ccc(NC(C)=O)cc2F)cs1,test_scaffolds
O=C(NCc1ccccc1OC(F)(F)F)c1cc(Cl)c[nH]1,test_scaffolds
CCOc1cc(C(=O)N2CCCS2(=O)=O)ccc1C,test_scaffolds
N#CC(C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1)c1ccccn1,test_scaffolds
N#CC(C(=O)C1CC1c1ccc(F)cc1F)c1ccccn1,test_scaffolds
C=CCCC(=O)C(C#N)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
C=CCCC(=O)C(C#N)c1nc(-c2ccccc2)cs1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)N1CCN(c2ncccc2C#N)CC1,test_scaffolds
C#CCOC(=O)C(Cc1cccnc1)NC(=O)c1ccccc1,test_scaffolds
Cc1ncsc1CCOC(=O)c1nccc2ccccc12,test_scaffolds
COC(=O)c1occc1Cn1nnc(-c2ccccc2C)n1,test_scaffolds
CC(C)CCOC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCCCOC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCOC(=O)C(Cc1cccnc1)NC(=O)c1ccccc1,test_scaffolds
COC(=O)c1occc1COc1ccc(-n2cnnn2)cc1,test_scaffolds
O=C(OCCCOC1CCCC1)C1COc2ccccc21,test_scaffolds
O=C(OCCCc1nc2ccccc2s1)c1ccc2nncn2c1,test_scaffolds
Cn1c(=O)[nH]c2cc(C(=O)OCC3(C)COC3)ccc21,test_scaffolds
C=CCCC(=O)C(C#N)c1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
C=CCCC(=O)C(C#N)c1nc(-c2ccc(C#N)cc2)cs1,test_scaffolds
O=C(OCCCOc1ccccc1Cl)c1ccc2nncn2c1,test_scaffolds
NC(=O)COC(=O)c1occc1CSc1ccccc1,test_scaffolds
Cc1ccc(CCC(=O)OCC(=O)N2CCOCC2)cc1,test_scaffolds
Cc1cccc(CCC(=O)OCC(=O)N2CCOCC2)c1,test_scaffolds
O=C(CCc1ccc(Cl)cc1)OCC(=O)N1CCOCC1,test_scaffolds
O=C(CCc1cccc(F)c1)OCC(=O)N1CCOCC1,test_scaffolds
O=C(CCc1cccc(Cl)c1)OCC(=O)N1CCOCC1,test_scaffolds
CC(NC(=O)c1occc1CSc1ccccc1)C(N)=O,test_scaffolds
Cc1oc2nc[nH]c(=O)c2c1C(=O)NC1CCc2ccccc21,test_scaffolds
O=C(NC1CC(=O)N(c2ccccc2)C1)c1cccc(-c2ncon2)c1,test_scaffolds
CC(CCOc1ccccc1)C(=O)N1CCc2cnccc21,test_scaffolds
COc1ccc(CNC(=O)CNCc2ccc(C)c(F)c2)cc1,test_scaffolds
Cc1ccc(CNC(C)C(=O)NCc2ccccc2)cc1F,test_scaffolds
CCOC(=O)CN1CCN(CC(=O)N2CCCc3ccccc32)CC1,test_scaffolds
CCc1cccc(OCCN2CCN(c3ncccc3C#N)CC2)c1,test_scaffolds
COc1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(F)cc2F)CC1,test_scaffolds
COc1cc(C)sc1C(=O)NCC(O)COc1ccc(F)cc1,test_scaffolds
FC(F)(F)Oc1ccccc1CNc1ncccn1,test_scaffolds
O=C(CNC(=O)c1cc2c(s1)CCC2)NCc1nncn1C1CC1,test_scaffolds
Cc1ncccc1C(=O)N1CCC(Sc2ccccn2)CC1,test_scaffolds
COc1ccc(CCC(=O)Nc2c(C)n[nH]c2C)cc1F,test_scaffolds
FC(F)n1ccnc1COc1cccc(C(F)(F)F)c1,test_scaffolds
COC(=O)c1c(SCc2nccn2C(F)F)nc(=O)[nH]c1C,test_scaffolds
CCOc1cc2c(cc1NCC(=O)N1CCCC(C)C1)OC(C)C2,test_scaffolds
CCOc1cc2c(cc1NCC(=O)N1CCCCC1C)OC(C)C2,test_scaffolds
CCOc1cc2c(cc1NCC(=O)N1CCCCC1)OC(C)C2,test_scaffolds
CCOc1cc2c(cc1NCC(=O)NC(C)(C#N)C1CC1)OC(C)C2,test_scaffolds
COC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,test_scaffolds
CCn1c(=O)[nH]c(=O)c2c(C(=O)OC)cc(C3CC3)nc21,test_scaffolds
Cc1cccc(N2CCN(CC(O)COCc3ccccc3)CC2)c1,test_scaffolds
FC(F)n1ccnc1COc1ccccc1C(F)(F)F,test_scaffolds
CNC(=O)COC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
Cc1ccc2nc(C)c(C(=O)Nc3ccccc3C#N)cc2c1,test_scaffolds
CCC(C)C(NC(=O)c1cc2cc(C)ccc2nc1C)C(N)=O,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N(CCC(N)=O)c3ccccc3)cc2c1,test_scaffolds
O=C(CNC(=O)c1cccs1)Nc1ccc2c(c1)CC(=O)N2,test_scaffolds
CC(CNC(=O)c1ccc2[nH]cnc2c1)Oc1ccccc1,test_scaffolds
CC(CNC(=O)CNC(=O)C1CCCC1)Oc1ccccc1,test_scaffolds
CCOCC1CCCN(C(=O)c2[nH]ncc2Br)C1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)CNC(=O)c1ccc2c(c1)CCC2,test_scaffolds
CC(C)CC1COCCN1C(=O)c1c[nH]c2ccccc2c1=O,test_scaffolds
CC(C)CC1COCCN1C(=O)c1[nH]ncc1Br,test_scaffolds
Cc1occc1C(=O)NCC(=O)N1CCOCC1CC(C)C,test_scaffolds
CC(C)NS(=O)(=O)Cc1ccc(CNC(=O)c2ccc[nH]2)cc1,test_scaffolds
CCC(C#N)Oc1cccc(CNC(=O)Cc2ccccc2O)c1,test_scaffolds
COCCN1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)Nc3ncccc3C)cc2c1,test_scaffolds
O=C(Nc1ccccc1O)c1ccnc2ccccc12,test_scaffolds
Cc1ccc2nc(C)c(C(=O)Nc3ccnc(C)c3)cc2c1,test_scaffolds
O=C(OC1CCCC1)c1sccc1S(=O)(=O)N1CCCCC1,test_scaffolds
Cc1cc(NC(=O)Cn2nnc(-c3ccccc3C)n2)n(C)n1,test_scaffolds
CCCn1ccc2ccc(NC(=O)Cn3cnnn3)cc21,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)C2(C(=O)NC3CC3)CCCC2)c1,test_scaffolds
O=C1NCCCN1Cc1nc(-c2ccc(N3CCCCC3)cc2)no1,test_scaffolds
c1ncn(CCc2nc(-c3ccc(N4CCCCC4)cc3)no2)n1,test_scaffolds
Cc1nc(SCC(=O)N2CCNC(=O)C2)c2ccccc2n1,test_scaffolds
Cc1nc(-c2cc(C(=O)NC(C)c3c(C)noc3C)n(C)c2)cs1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2cccc(C(C)C)c2)CC1,test_scaffolds
Cc1cc(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)no1,test_scaffolds
O=C(CCC(=O)N1CCOCC1)Nc1nc(-c2cccnc2)cs1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)Cn3ccc(=O)[nH]c3=O)n2)s1,test_scaffolds
CCC1c2ccsc2CCN1C(=O)CSc1nnc(C)s1,test_scaffolds
CCC1c2ccsc2CCN1C(=O)CSc1nncs1,test_scaffolds
COc1cc(C)sc1C(=O)OCc1noc(-c2ccc(F)cc2)n1,test_scaffolds
COc1cc(C)sc1C(=O)OCCn1c(=O)oc2ccccc21,test_scaffolds
Cc1cccc(OCC(O)CN2CCOCC2CC(C)C)c1,test_scaffolds
CC(C)CC1COCCN1CC(=O)N1CC(C)OC(C)C1,test_scaffolds
CC(C)CC1COCCN1Cc1noc(-c2ccccc2)n1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CN2CCOCC2CC(C)C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccccc1Br,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1cccc(Br)c1,test_scaffolds
Cc1cccc(NC(=O)NC(C)c2c(C)noc2C)c1C,test_scaffolds
Cc1ccc(NC(=O)NC(C)c2c(C)noc2C)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1C,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)NC(C)c1c(C)noc1C,test_scaffolds
CNC(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
CCCCNC(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
C=CCN(CC=C)C(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
C=CCNC(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
CC(C)CNC(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
CC(C)N(C(=O)CSc1nc2c(cc1C#N)CCCC2)C(C)C,test_scaffolds
CC(C)C(C)NC(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
N#Cc1cc2c(nc1SCC(=O)NCC(F)(F)F)CCCC2,test_scaffolds
CC(Sc1nc2c(cc1C#N)CCCC2)C(N)=O,test_scaffolds
CC(Sc1nc2c(cc1C#N)CCCC2)C(=O)NCC(F)(F)F,test_scaffolds
CC(Sc1nc2c(cc1C#N)CCCC2)C(=O)N(C)C,test_scaffolds
CC(Sc1nc2c(cc1C#N)CCCC2)C(=O)NC(C)(C)C,test_scaffolds
CC(C)CNC(=O)C(C)Sc1nc2c(cc1C#N)CCCC2,test_scaffolds
CCCNC(=O)C(C)Sc1nc2c(cc1C#N)CCCC2,test_scaffolds
CC(Sc1nc2c(cc1C#N)CCCC2)C(=O)N(C)CCC#N,test_scaffolds
Cc1cc(NC(=O)CN2CCN(C(=O)c3ccc[nH]3)CC2)no1,test_scaffolds
N#CC1(NC(=O)c2cccc(-n3cnnn3)c2)CCCCC1,test_scaffolds
CCc1cccc2c1N(C(=O)c1c[nH]c(C)cc1=O)CC2,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1c(C(C)C)cccc1C(C)C,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)NC(C)c1c(C)noc1C,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccccc1C(C)C,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccc(F)c(F)c1F,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1cc(F)ccc1F,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1c(F)cccc1F,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
COc1ccc(NC(=O)NCC(C)Oc2ccccc2)cc1OC,test_scaffolds
COc1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1OC,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccc(Cl)cc1F,test_scaffolds
CCc1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)NC(C)c1c(C)noc1C,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)NC(C)c1c(C)noc1C,test_scaffolds
Cc1ccc(NC(=O)NC(C)c2c(C)noc2C)c(F)c1,test_scaffolds
COc1ccc(NC(=O)NC(C)c2c(C)noc2C)c(OC)c1,test_scaffolds
CCOc1ccccc1NC(=O)NC(C)c1c(C)noc1C,test_scaffolds
CCc1cccc(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
CCc1cccc(CC)c1NC(=O)NC(C)c1c(C)noc1C,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)NC(C)c1c(C)noc1C,test_scaffolds
Cc1cccc(C)c1NC(=O)NCC(C)Oc1ccccc1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccccc1OC(F)F,test_scaffolds
COc1cc(C)c(NC(=O)NC(C)c2c(C)noc2C)cc1OC,test_scaffolds
O=C1Cc2cc(NC(=O)Nc3ccccc3N3CCCC3)ccc2N1,test_scaffolds
CCOc1ccc(OCC)c(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCC(C)Oc2ccccc2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)NCC(C)Oc2ccccc2)c1,test_scaffolds
CCOCC1CCCN(C(=O)Nc2ccc3c(c2)CCN3C(C)=O)C1,test_scaffolds
CC(CNC(=O)Nc1ccc(CC#N)cc1)Oc1ccccc1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccc(CC#N)cc1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1cccc(C(=O)NC2CC2)c1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccccc1OC(F)(F)F,test_scaffolds
C#Cc1cccc(NC(=O)NCC(C)Oc2ccccc2)c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCC(C)Oc2ccccc2)ccc1F,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1cccc(OC(F)(F)F)c1,test_scaffolds
COc1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1NC(C)=O,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCC(C)Oc2ccccc2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NC(C)c2c(C)noc2C)c1C,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NCC(C)Oc2ccccc2)c1,test_scaffolds
CCOCC1CCCN(C(=O)Nc2ccc3c(c2)CCC(=O)N3)C1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccccc1N(C)C,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1cccc(NC(=O)C(C)C)c1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
CNC(=O)c1cccc(NC(=O)NC(C)c2c(C)noc2C)c1C,test_scaffolds
CCCOc1cccc(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
Cc1cc(NC(=O)NC(C)c2c(C)noc2C)ccc1-n1cnnn1,test_scaffolds
COCc1cccc(NC(=O)NCC(C)Oc2ccccc2)c1,test_scaffolds
COCc1cccc(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
CCC1c2ccsc2CCN1C(=O)Cn1ccnc1,test_scaffolds
O=C(Cn1ccnc1)Nc1ccnn1Cc1cccs1,test_scaffolds
CC(CNC(=O)Nc1ccc(F)c(C(N)=O)c1)Oc1ccccc1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccccc1SCC(N)=O,test_scaffolds
CC(CNC(=O)Nc1ccccc1CC(N)=O)Oc1ccccc1,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
COCc1ccccc1NC(=O)NCC(C)Oc1ccccc1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1,test_scaffolds
CCNC(=O)c1ccc(C)c(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
CCCOC(=O)c1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
CC(C)NC(=O)CN1CCN(C2CC(C)OC2=O)CC1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccccc1-n1cccn1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccccc1OC(C)C,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)NC(C)c1c(C)noc1C,test_scaffolds
CCNC(=O)N1CCN(C2CC(C)OC2=O)CC1,test_scaffolds
CCC(=O)Nc1ccc(C)c(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)NCC(C)Oc2ccccc2)c1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCC(C)Oc2ccccc2)ccc1C,test_scaffolds
CNC(=O)c1ccc(OC)c(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccc(CC(=O)N(C)C)cc1,test_scaffolds
COc1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1F,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccc(OC(C)C)cc1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccc(Cl)c(F)c1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccc(N(C)C(C)C)c(F)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1,test_scaffolds
CCOc1cc(NC(=O)NC(C)c2c(C)noc2C)ccc1OC,test_scaffolds
CCOc1cc(F)ccc1NC(=O)NC(C)c1c(C)noc1C,test_scaffolds
COC(=O)Nc1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1,test_scaffolds
CCOc1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1Cl,test_scaffolds
COC(=O)Nc1cccc(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
CCCC(=O)Nc1cccc(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
COCCOc1cccc(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
COCCOc1cc(C)ccc1NC(=O)NC(C)c1c(C)noc1C,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccc(C(=O)NC(C)C)cc1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccccc1OCC(C)C,test_scaffolds
CC(=O)Nc1c(C)ccc(NC(=O)NC(C)c2c(C)noc2C)c1C,test_scaffolds
CCOc1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1F,test_scaffolds
COc1c(F)cc(NC(=O)NC(C)c2c(C)noc2C)cc1F,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1cccc2c1OCCO2,test_scaffolds
CC(C)CN1CCOC(COC(=O)c2cccs2)C1,test_scaffolds
CCOCc1ccccc1NC(=O)NC(C)c1c(C)noc1C,test_scaffolds
O=C(Cn1cc(C(F)(F)F)ccc1=O)OCC1CCCCO1,test_scaffolds
CCOc1c(Cl)cccc1NC(=O)NC(C)c1c(C)noc1C,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1cc(C#N)ccc1OC(C)C,test_scaffolds
COc1c(Cl)cccc1NC(=O)NC(C)c1c(C)noc1C,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1cccc(COC(C)C)c1,test_scaffolds
COc1ccc(Cl)c(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
CSc1ccc(Cl)cc1NC(=O)NC(C)c1c(C)noc1C,test_scaffolds
COc1ccc(NC(=O)NC(C)c2c(C)noc2C)c(Cl)c1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NCC(C)Oc1ccccc1,test_scaffolds
CNC(=O)c1cc(NC(=O)NCC(C)Oc2ccccc2)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)NC(C)c2c(C)noc2C)ccc1F,test_scaffolds
CC(CNC(=O)Nc1ccn(C)n1)Oc1ccccc1,test_scaffolds
Cn1ccc(NC(=O)NCCCOC2CCCc3ccccc32)n1,test_scaffolds
CCOCc1cccc(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1cc(F)ccc1OC(C)C,test_scaffolds
Cc1ccc(NC(=O)NCC(C)Oc2ccccc2)cc1C(N)=O,test_scaffolds
Cc1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1C(N)=O,test_scaffolds
CCOc1cc(NC(=O)NC(C)c2c(C)noc2C)ccc1C,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1cccc(SC(F)F)c1,test_scaffolds
O=C(OCC1CCCO1)c1ccc(-n2cccn2)cc1,test_scaffolds
O=C(CSc1ccc2c(c1)CCC2)OCC1CCCO1,test_scaffolds
Cc1cc(C(=O)OCC2CCCCO2)c(C)s1,test_scaffolds
c1ccc(CCSc2nnc(-c3ccncc3)n2C2CC2)cc1,test_scaffolds
CCOC(=O)COC(=O)c1occc1-c1ccccc1,test_scaffolds
CC=CCOC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1,test_scaffolds
C#CCOC(=O)c1occc1CSc1ccccc1,test_scaffolds
CCOC(=O)COC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
COCCOC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
CNc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
CCOCC1CCCN(C(=O)NC2CCN(CC(F)(F)F)C2)C1,test_scaffolds
COc1cccc(CNC(=O)N(CCc2cccc(F)c2)C2CC2)n1,test_scaffolds
COCCC(C)NC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
Cc1noc(CNC(=O)N2CCOCC2CC(C)C)n1,test_scaffolds
Cc1ccc(CCNC(=O)NC2(c3ccccc3)CCCC2)cn1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)NCC(C)N1CCOCC1C,test_scaffolds
CNc1cc(C(=O)NCCNC(=O)C(C)(C)C)c2ccccc2n1,test_scaffolds
Cc1nc(C)c(C(=O)NCc2ccc(OC3CCCCC3)nc2)o1,test_scaffolds
Cc1cc(=O)c(C(=O)N2CCc3cc(C(C)(C)C)ccc32)c[nH]1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)N(C)CCN1CCOCC1,test_scaffolds
CCc1ccc(C(NC(=O)NCC(=O)N2CCCCC2)C(C)(C)C)o1,test_scaffolds
O=S(=O)(CCCO)c1ccc2ccccc2n1,test_scaffolds
CC(NC(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1,test_scaffolds
COC(=O)C(Sc1nnnn1-c1ccccc1)c1ccc(F)cc1,test_scaffolds
Cc1cc(C)c(C(=O)NC2CCC(C)CC2)c(=O)[nH]1,test_scaffolds
CCN(Cc1ccoc1)C(=O)c1cccnc1NC(C)C,test_scaffolds
CCN(Cc1ccoc1)C(=O)c1ccc(C)c(S(N)(=O)=O)c1,test_scaffolds
Cc1nc2c(c(C)c1CC(=O)OCCCC(C)C)c(=O)[nH]n2C,test_scaffolds
C#CCCOC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
C=CCCOC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
CCC=CCOC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
Cc1nc2c(c(C)c1CC(=O)OCC1CC=CCC1C)c(=O)[nH]n2C,test_scaffolds
Cc1nn2cc(CCCOC(=O)C3CC4CCC3O4)cnc2c1C,test_scaffolds
Cc1nc2c(c(C)c1CC(=O)OCC1CC=CCC1)c(=O)[nH]n2C,test_scaffolds
O=C(OC1CCCC1n1cccn1)C1CC2CCC1O2,test_scaffolds
COc1cc(C)sc1C(=O)OCCCn1ccccc1=O,test_scaffolds
O=C(OCCc1c[nH]c2ccccc12)C1CC2CCC1O2,test_scaffolds
Cn1cc(C(=O)OC2CCOC2)c(-c2ccc(F)cc2F)n1,test_scaffolds
N#Cc1ccccc1NC(=O)C1CCN(c2nc3ccccc3o2)CC1,test_scaffolds
Cc1nn(C)c2sc(C(=O)OCC3CCCCO3)cc12,test_scaffolds
COCC(C)OC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
Cc1ccc(-c2csc(NC(=O)c3c(C)cc(C)[nH]c3=O)n2)cc1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)c2c(C)cc(C)[nH]c2=O)cc1,test_scaffolds
COC1(C)CC(NC(=O)CCCc2ccccn2)C1(C)C,test_scaffolds
O=C(Cn1nnc(-c2ccccc2)n1)Oc1ccc2ccc(=O)oc2c1,test_scaffolds
CC(C)NC(=O)CN1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2oc(C)c(C)c2C#N)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
CCN(CC)C(=O)CN1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
CC(=O)NCCNC(=O)c1ccccc1OCc1noc(C)n1,test_scaffolds
CCC(C)C(NC(=O)c1cc2c(C)nn(C)c2s1)C(N)=O,test_scaffolds
CCC(NC(=O)c1cc(C)n[nH]1)c1nc(C(F)(F)F)cs1,test_scaffolds
CCC(NC(=O)Cc1cnn(C)c1)c1nc(C(F)(F)F)cs1,test_scaffolds
O=C(NCc1c(F)cccc1OC(F)F)c1ccc[nH]1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1c(F)cccc1OC(F)F,test_scaffolds
O=C(c1ccc(F)nc1)N1CCC(Nc2ccccc2Cl)CC1,test_scaffolds
COCCN(CC(C)C)S(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
COCCN(CC(C)C)C(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CC(NC(=O)C(O)c1ccccc1)c1ccc(C(F)(F)F)cc1,test_scaffolds
CCCCN(C(=O)c1cnc2ccc(C)cn2c1=O)C(C)CC,test_scaffolds
Cn1ncc2c(SCc3ncc(C(C)(C)C)o3)ncnc21,test_scaffolds
CC(OC(=O)c1coc2ccccc12)c1ccc(-n2cncn2)cc1,test_scaffolds
COc1ccnc(COC(=O)C(C)NC(=O)c2ccco2)c1,test_scaffolds
COc1ccnc(COC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
Cc1ncsc1COC(=O)COCC1CCCO1,test_scaffolds
O=C(COCC1CCCO1)OC1CCCC1n1cccn1,test_scaffolds
C#CCC(OC(=O)c1csc(-c2cccs2)n1)c1ccccn1,test_scaffolds
C#CCC(OC(=O)c1ccc2c(c1)CCN2C(=O)CC)c1ccccn1,test_scaffolds
C#CCC(OC(=O)Cn1ncc2ccccc21)c1ccccn1,test_scaffolds
C#CCC(OC(=O)Cn1c(=O)n(C)c2ccccc21)c1ccccn1,test_scaffolds
C#CCC(OC(=O)Cn1c(=O)n(CC)c2ccccc21)c1ccccn1,test_scaffolds
C#CCC(OC(=O)c1cn(Cc2ccccc2)nn1)c1ccccn1,test_scaffolds
C#CCC(OC(=O)c1ccc2c(c1)CCN2C(C)=O)c1ccccn1,test_scaffolds
C#CCC(OC(=O)c1cccc2cn[nH]c12)c1ccccn1,test_scaffolds
CC1(C)COC(=O)C1OC(=O)Cc1coc(-c2ccc(F)cc2)n1,test_scaffolds
CC1(C)COC(=O)C1OC(=O)C1CC1c1ccc(F)cc1F,test_scaffolds
O=C(OCCCn1ccccc1=O)c1nccc2ccccc12,test_scaffolds
Cc1ccccc1-n1ncc(C(=O)OCCc2cccnc2)c1C,test_scaffolds
O=C1CC(C(=O)OCCc2cccnc2)c2ccccc2N1,test_scaffolds
O=C(Cn1c(=O)cnc2ccccc21)OCCc1cccnc1,test_scaffolds
Cc1c(C(=O)OCCc2cccnc2)cnn1-c1ccccc1,test_scaffolds
O=C(CN1C(=O)CCc2ccccc21)OCCc1cccnc1,test_scaffolds
Cc1ccccc1-n1cc(C(=O)OCCc2cccnc2)cn1,test_scaffolds
COc1ccc2c(ccn2CC(=O)OCCc2cccnc2)c1,test_scaffolds
O=C(OCCc1cccnc1)C1CCCN1C(=O)C1CCCC1,test_scaffolds
Cc1c(C(=O)OCCc2cccnc2)cnn1-c1ccccc1Cl,test_scaffolds
Cc1ccc2oc(C(=O)OCCc3cccnc3)cc2c1,test_scaffolds
O=C(CCn1c(=O)oc2ccccc21)OCCc1cccnc1,test_scaffolds
O=C(CCC(=O)N1CCOCC1)OCCc1cccnc1,test_scaffolds
Cn1ncc2c(=O)n(CC(=O)OCCc3cccnc3)cnc21,test_scaffolds
O=C(OCCc1cccnc1)c1cccc2c1OCCO2,test_scaffolds
O=C(OCCc1cccnc1)c1cnn(-c2ccccc2F)c1,test_scaffolds
Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCCc1cccnc1,test_scaffolds
Cc1ccc2ncc(C(=O)OCCc3cccnc3)c(=O)n2c1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1C(=O)OCCc1cccnc1,test_scaffolds
O=C(Cn1ccc2ccc(Cl)cc21)OCCc1cccnc1,test_scaffolds
Cc1nn(C)c2sc(C(=O)OCCc3cccnc3)cc12,test_scaffolds
COc1ccc2oc(C(=O)OCCc3cccnc3)c(C)c2c1,test_scaffolds
O=C(OCCc1cccnc1)c1cnn(-c2cccc(Cl)c2)c1,test_scaffolds
Cc1ccc(-c2cnc(CCC(=O)Nc3ccnc(C)c3)o2)cc1,test_scaffolds
COc1cccc2cc(C(=O)OCCc3cccnc3)oc12,test_scaffolds
O=C(OCCc1cccnc1)C1(c2ccc(Cl)cc2)CC1,test_scaffolds
Cc1cc(NC(=O)CCc2ncc(-c3ccccc3)o2)ccn1,test_scaffolds
Cc1cc(NC(=O)CCc2ncc(-c3ccccc3Cl)o2)ccn1,test_scaffolds
Cc1cc(NC(=O)CCc2ncc(-c3ccc(Cl)cc3)o2)ccn1,test_scaffolds
Cc1cc(NC(=O)CCc2ncc(-c3ccccc3F)o2)ccn1,test_scaffolds
Cc1c(C(=O)OCCc2cccnc2)cnn1-c1ccc(F)cc1,test_scaffolds
CC(OC(=O)c1ccc2c(c1)nnn2C)c1ccccn1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)C(O)c1ccccc1,test_scaffolds
Cc1cc(C)c(C(=O)Nc2cccc(N3CCCC3=O)c2)c(=O)[nH]1,test_scaffolds
Cc1ccc(-c2nc(CNC(=O)C3CC4CCC3O4)co2)cc1,test_scaffolds
CCn1nnc2cc(C(=O)OC(C)c3ccccn3)ccc21,test_scaffolds
CC(OC(=O)C(C)S(=O)(=O)c1ccc(F)cc1)c1ccccn1,test_scaffolds
CC(C)CC(NC(N)=O)C(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
CN(Cc1ccccc1N1CCCC1)C(=O)c1cccc2ncccc12,test_scaffolds
O=C(Cn1nnc(-c2ccsc2)n1)NC1(c2ccccc2)CCC1,test_scaffolds
CCOCC(=O)N1CCN(CC2CC2)c2ccccc21,test_scaffolds
O=C(c1ccc[nH]1)N1CCN(CC2CC2)c2ccccc21,test_scaffolds
COCC(=O)N1CCN(CC2CC2)c2ccccc21,test_scaffolds
CC(NC(N)=O)C(=O)N1CCN(CC2CC2)c2ccccc21,test_scaffolds
Cc1cc(NC(=O)CC2C=CCC2)nc2nc(C(F)(F)F)nn12,test_scaffolds
Cn1cc(CC(=O)N2CCN(CC3CC3)c3ccccc32)cn1,test_scaffolds
COCCC(=O)N1CCN(CC2CC2)c2ccccc21,test_scaffolds
CC(CN(C)C(=O)c1nccnc1C(N)=O)c1ccccc1,test_scaffolds
O=C(Nc1nc2ccccc2nc1N1CCCC1)c1cccnc1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2cccc(Cl)c2C#N)s1,test_scaffolds
CCc1n[nH]c(SC(C)C(=O)c2ccc(C)c(C)c2)n1,test_scaffolds
CCc1n[nH]c(SCc2nc3ccc(Cl)cc3c(=O)[nH]2)n1,test_scaffolds
Cc1nc2c3ccccc3nc(SCc3c(C)noc3C)n2n1,test_scaffolds
CCC(C)c1ccccc1OCC(=O)N1CCC2(CC1)CNC(=O)C2,test_scaffolds
CC1CCCC(C)N1C(=O)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
CC(=O)c1cccc(OCC(=O)N2C(C)CCCC2C)c1,test_scaffolds
CC1CCCC(C)N1C(=O)Cc1csc(-c2ccoc2)n1,test_scaffolds
Cc1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(=O)N1C(C)CCCC1C,test_scaffolds
Cn1c(=O)n(Cc2nc(-c3cccs3)no2)c2ccccc21,test_scaffolds
Cc1nc(C)c(C(=O)Nc2ccc(NC(=O)C3CC3)cc2)s1,test_scaffolds
O=C(OCC(=O)N1CCCC1)c1occc1COc1ccccc1,test_scaffolds
O=C(Cn1cc(C(F)(F)F)ccc1=O)Oc1ccccc1F,test_scaffolds
O=C(Cn1cc(C(F)(F)F)ccc1=O)Oc1ccccc1Cl,test_scaffolds
Cc1ccc(OC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1,test_scaffolds
Cc1ccccc1OC(=O)Cn1cc(C(F)(F)F)ccc1=O,test_scaffolds
O=C(Cn1cc(C(F)(F)F)ccc1=O)Oc1cccc(Cl)c1,test_scaffolds
COc1ccc(OC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1,test_scaffolds
COC1CCCC(OC(=O)C2CC(=O)Nc3ccccc32)C1,test_scaffolds
Cc1ccc(C)c(OC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1,test_scaffolds
CCc1ccc(OC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1,test_scaffolds
CC1CCCC(OC(=O)C2CC(=O)Nc3ccccc32)C1,test_scaffolds
CCOc1ccc(OC(=O)Cn2cc(C(F)(F)F)ccc2=O)cc1,test_scaffolds
Cc1cccc(OC(=O)Cn2cc(C(F)(F)F)ccc2=O)c1C,test_scaffolds
COc1cc(C)ccc1OC(=O)Cn1cc(C(F)(F)F)ccc1=O,test_scaffolds
COC(=O)C(NC(=O)Cc1cccc2cccnc12)C(C)C,test_scaffolds
CCC(C)C(NC(=O)Cc1cccc2cccnc12)C(N)=O,test_scaffolds
O=C(CCn1cncn1)Nc1cccc(-c2nc3ccccc3[nH]2)c1,test_scaffolds
N#CCc1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
O=C(CCn1cncn1)Nc1cc(F)cc(F)c1,test_scaffolds
Cc1cc(=O)c(C(=O)NC(c2ccc(F)cc2)c2ccccn2)c[nH]1,test_scaffolds
c1ccc(CCCc2noc(C3CC4CCC3O4)n2)cc1,test_scaffolds
COc1cc(-c2noc(-c3cnn(-c4ccccc4)c3C)n2)ccn1,test_scaffolds
COCCn1nc(-c2nc(-c3ccnc(OC)c3)no2)ccc1=O,test_scaffolds
COc1cc(-c2noc(-c3cnc4ccc(C)cn4c3=O)n2)ccn1,test_scaffolds
COc1cc(-c2noc(Cc3nc4nc(C)cc(C)n4n3)n2)ccn1,test_scaffolds
Cc1ccc(-c2nnc(CCC(=O)NCC(=O)N3CCCC3)o2)cc1,test_scaffolds
COc1cc(-c2noc(-c3cnn(-c4ccccc4F)c3)n2)ccn1,test_scaffolds
COc1cc(-c2noc(-c3cc4c([nH]c3=O)CCCC4=O)n2)ccn1,test_scaffolds
Cc1ccccc1Nc1nc(Cn2cnc(C#N)n2)cs1,test_scaffolds
CC(=O)C(NC(=O)CSc1nc2c(cc1C#N)CCCC2)C(C)C,test_scaffolds
COc1cc(-c2noc(CN(C)C(=O)C(C)n3cccn3)n2)ccn1,test_scaffolds
CCc1ccsc1-c1nc(-c2ccnc(OC)c2)no1,test_scaffolds
COc1cc(-c2noc(-c3cc(C)n(-c4ccccc4)n3)n2)ccn1,test_scaffolds
COc1cc(-c2noc(-c3ccc(CNC(C)=O)s3)n2)ccn1,test_scaffolds
COc1cc(-c2noc(-c3ccc4c(c3)nc(C)n4C)n2)ccn1,test_scaffolds
COc1cc(-c2noc(-c3cnn(-c4ccccn4)c3C)n2)ccn1,test_scaffolds
COc1cc(-c2noc(Cc3n[nH]c4ccccc34)n2)ccn1,test_scaffolds
COc1cc(-c2noc(CN3C(=O)CCc4ccccc43)n2)ccn1,test_scaffolds
CCCn1nc(-c2nc(-c3ccnc(OC)c3)no2)ccc1=O,test_scaffolds
COc1ccc(-c2n[nH]cc2C(=O)N2CCCCCC2)cc1,test_scaffolds
COc1cc(-c2noc(-c3cnn(-c4ccccc4)c3)n2)ccn1,test_scaffolds
COc1cc(-c2noc(-c3cnn(-c4ccccc4C)c3)n2)ccn1,test_scaffolds
CCCCn1nc(-c2nc(-c3ccnc(OC)c3)no2)ccc1=O,test_scaffolds
COc1cc(-c2noc(Cn3nc(C)ccc3=O)n2)ccn1,test_scaffolds
COc1cc(-c2noc(CNC(=O)CCC3CCCC3)n2)ccn1,test_scaffolds
COc1ccc(-n2ccc(-c3nc(-c4ccnc(OC)c4)no3)n2)cc1,test_scaffolds
COc1cc(-c2noc(-c3ccc(OCC4CC4)nc3)n2)ccn1,test_scaffolds
COc1cc(-c2noc(-c3cc4ccccc4oc3=O)n2)ccn1,test_scaffolds
COC(=O)c1ccc(-c2nc(-c3ccnc(OC)c3)no2)s1,test_scaffolds
COc1cc(-c2noc(Cc3coc(-c4cccs4)n3)n2)ccn1,test_scaffolds
COc1cc(-c2noc(-c3sccc3C)n2)ccn1,test_scaffolds
COc1cc(-c2noc(-c3ccc(=O)n(C)n3)n2)ccn1,test_scaffolds
COc1cc(-c2noc(-c3cnc4ccccn4c3=O)n2)ccn1,test_scaffolds
COc1cc(-c2noc(-c3sccc3Br)n2)ccn1,test_scaffolds
COc1cc(-c2noc(-c3ccn(-c4cccc(F)c4)n3)n2)ccn1,test_scaffolds
COc1cc(-c2noc(-c3cnccn3)n2)ccn1,test_scaffolds
CC(C)NC(=O)CN1CCN(C(C(N)=O)c2ccc(F)cc2)CC1,test_scaffolds
CCC(OC1CCCC1)C(=O)Nc1cccnc1C,test_scaffolds
Cc1ncccc1NC(=O)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
Cc1nc(CN2CCN(c3ncc(Cl)cc3Cl)CC2)cs1,test_scaffolds
NC(=O)C(c1ccc(F)cc1)N1CCCC(C(=O)N2CCOCC2)C1,test_scaffolds
O=C(Cn1ccccc1=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1,test_scaffolds
CC1CCc2ccccc2N1CCC(=O)N1CCCC1C(N)=O,test_scaffolds
CCNC(=O)N1CCN(Cc2ccc(F)cc2Br)CC1,test_scaffolds
Cc1cccc(OCCN(C)C(=O)Nc2ccn(C)n2)c1,test_scaffolds
Cc1cc(NC(=O)CN2CCN(C(=O)Nc3ccn(C)n3)CC2)no1,test_scaffolds
NC(=O)CN1CCN(Cc2ccc(F)c(F)c2)CC1,test_scaffolds
Cc1ccc(-c2nnc(C(C)N3CCN(CC(N)=O)CC3)o2)cc1,test_scaffolds
CC(c1nnc(-c2cccc(Cl)c2)o1)N1CCN(CC(N)=O)CC1,test_scaffolds
c1ccc(-c2noc(CCCSc3nncn3C3CC3)n2)cc1,test_scaffolds
CCc1n[nH]c(SC(C)c2nnc(-c3cccc(Cl)c3)o2)n1,test_scaffolds
CCc1nnc(CN2CCN(Cc3csc(C)n3)CC2)o1,test_scaffolds
Cc1cc(NC(=O)c2c(C)nc3cc4c(cc3c2C)OCO4)no1,test_scaffolds
CC(Nc1ccn(C)n1)C(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
CC(CNC(=O)CCc1cnn(C)c1)c1ccsc1,test_scaffolds
CC(CNC(=O)C1CCCN(C(=O)C2CC2)C1)c1ccsc1,test_scaffolds
Cc1noc(C)c1CC(=O)NCC(C)c1ccsc1,test_scaffolds
Cc1n[nH]c(=O)c(C(=O)Nc2ccc(OCCC(C)C)cc2)c1C,test_scaffolds
CCCn1c(-c2csc(N(CC)C(C)=O)n2)nc2ccccc21,test_scaffolds
COCC(C)NC(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
COc1ccc(NC(=O)Nc2ccccc2N2CCCC2=O)cc1,test_scaffolds
CC(C(=O)Nc1ncccn1)N(C)Cc1nc2ccccc2s1,test_scaffolds
CSc1nc(C2CC2)nc(C)c1C(=O)NCCc1cccs1,test_scaffolds
CN(Cc1ncnn1C)C(=O)c1c[nH]nc1-c1ccccc1,test_scaffolds
CN(Cc1ncnn1C)C(=O)CCCc1ccccc1,test_scaffolds
Cc1ccc(F)cc1C(=O)N1CCC(c2ccc(O)cc2)CC1,test_scaffolds
CS(=O)c1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1,test_scaffolds
Cc1cc(C)c(C(=O)NCC2(c3ccccc3)CCCC2)c(=O)[nH]1,test_scaffolds
CCC(=O)N(C)C(C)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
O=C(CCc1ccsc1)OCc1csc(-c2ccccn2)n1,test_scaffolds
O=C1CN(C(=O)CSc2nc(Cc3cccs3)n[nH]2)CCN1,test_scaffolds
Cc1nnc(-c2cccc(C(=O)N(C)Cc3sccc3C)c2)o1,test_scaffolds
Cc1n[nH]c(SCCC(=O)NC(C)c2ccc3c(c2)CCCC3)n1,test_scaffolds
Cc1cc(NC(=O)C2CC2c2ccccc2C(F)(F)F)ccn1,test_scaffolds
Cc1cc(NC(=O)C2CC2c2ccccc2Cl)ccn1,test_scaffolds
Cc1cc(CNC(=O)CC2CN(C(=O)OC(C)(C)C)C2)ccc1F,test_scaffolds
O=C1CSc2ccc(NC(=O)C3CC3c3ccccc3F)cc2N1,test_scaffolds
Cc1cc(CNC(=O)c2cc(Br)c[nH]2)ccc1F,test_scaffolds
C=CCOC(=O)c1ccccc1SCC1CCCO1,test_scaffolds
C=CCOC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,test_scaffolds
COC(=O)C(C)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
COC(=O)C(C)N1CCN(CC(=O)Nc2cccc(C)c2C)CC1,test_scaffolds
CCc1nnc(CSc2nnc(-c3ccc(C)c(C)c3)o2)o1,test_scaffolds
CCc1nnc(CSc2nnc(COc3ccc(F)cc3)o2)o1,test_scaffolds
CCc1nnc(CSc2nnc(C3CCCCC3)o2)o1,test_scaffolds
O=C(c1c[nH]nc1-c1ccccc1)N1CCN(Cc2ccccn2)CC1,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)N(C)CC(=O)N(C)C,test_scaffolds
COc1ccc2cc(C(=O)N(C)CC(=O)N(C)C)c(C)nc2c1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N(C)CC(=O)N(C)C)cc2c1,test_scaffolds
COc1ccc2nc(C(=O)N(C)CC(=O)N(C)C)ccc2c1,test_scaffolds
Cc1cc(C)c2cc(C(=O)N(C)CC(=O)N3CCOCC3)[nH]c2c1,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)C1CC1c1ccccc1F,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)C1CC1c1ccccc1Cl,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
CCOCC(=O)Nc1nc(-c2cc(C)ccc2OC)cs1,test_scaffolds
CCOCC(=O)Nc1nc(-c2cccc(F)c2)cs1,test_scaffolds
COc1ccc(-c2n[nH]cc2C(=O)NC(C)c2ccc(C)o2)cc1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cccc3ncccc23)o1,test_scaffolds
O=C(NCc1ccc(COCC(F)(F)F)cc1)c1ccc[nH]1,test_scaffolds
Cc1nc(C)c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)s1,test_scaffolds
Cn1cccc1C(=O)Nc1ccc(N2CCOCC2)nc1,test_scaffolds
O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc[nH]1,test_scaffolds
CNC(=O)C(NC(=O)c1ccc[nH]1)c1ccc(F)c(F)c1,test_scaffolds
CCOCC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CC(=O)NCC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1cccc(NC(=O)COC(=O)c2cnc3ccccn3c2=O)c1,test_scaffolds
O=C(CCSc1ccccc1)Nc1ccc2[nH]ncc2c1,test_scaffolds
O=C(Cc1noc2ccccc12)Nc1ccc2[nH]ncc2c1,test_scaffolds
Cc1cc(=O)c(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)c[nH]1,test_scaffolds
CC1(C)CCCN(C(=O)NCCCN2CCOCC2)CC1,test_scaffolds
COc1ccc2nc(C(=O)Oc3ccc4c(c3)CCC(=O)N4)ccc2c1,test_scaffolds
COc1cc(COC(=O)c2ccc(C)nc2)ccc1OC(F)F,test_scaffolds
CC(C)CNC(=O)C(C)N1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
COC(=O)C(C)N1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
CC(O)(CNC(=O)NC1CCCc2ccccc21)c1ccco1,test_scaffolds
Cc1noc(COC(=O)C2(c3ccc(Cl)cc3)CCC2)n1,test_scaffolds
C=CCn1c(SCc2nc(C)no2)nc2sc(C)c(C)c2c1=O,test_scaffolds
Cc1noc(COC(=O)CSc2ccc(F)cc2)n1,test_scaffolds
Cc1noc(COC(=O)c2ccc(CN3CCCC3=O)cc2)n1,test_scaffolds
O=C(NC1CCCCCC1)NC(c1nccs1)C1CC1,test_scaffolds
CC1CN(S(=O)(=O)N(Cc2ccccc2)C(C)C)CC(C)O1,test_scaffolds
CN(C)C(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2ccc(NC(N)=O)cc2)c1,test_scaffolds
COc1ccc(F)cc1C(=O)OCCCc1ccncc1,test_scaffolds
Nc1c(Cl)cc(NC(=O)CCn2cncn2)cc1Cl,test_scaffolds
CCC(C)C(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
Cc1ccc(C(=O)NC2CCSc3c(F)cccc32)cn1,test_scaffolds
Cc1cc(NC(=O)CN2CCN(C(=O)CCn3cncn3)CC2)no1,test_scaffolds
Cc1ccc(-c2noc(CSc3n[nH]c(=O)n3C)n2)cc1F,test_scaffolds
CC(C(=O)NC1CC1)N1CCN(C(=O)CCn2cncn2)CC1,test_scaffolds
Cc1ccc(C(=O)Nc2cc(C)n3nc(C(F)(F)F)nc3n2)cn1,test_scaffolds
O=C(NCc1ccc(OCC(F)(F)F)cc1)c1ccc[nH]1,test_scaffolds
CN(C(=O)CC1OC(=O)c2ccccc21)c1nc2ccccc2s1,test_scaffolds
Cc1ccccc1C1CCN(C(=O)c2nccnc2C(N)=O)CC1,test_scaffolds
N#CC(NC(=O)C(O)c1ccccc1)c1ccc(Cl)cc1,test_scaffolds
CC1CCN(C(=O)C(C)NC(C)c2ccc3c(c2)OCO3)CC1,test_scaffolds
CCCN(Cc1ccccc1)S(=O)(=O)N1CCOCC1,test_scaffolds
Cc1oc(-c2cccs2)nc1CC(=O)Nc1ccccc1C#N,test_scaffolds
CN(Cc1ccc(OC(F)F)cc1)S(=O)(=O)N1CCOCC1,test_scaffolds
CSc1ccc(CN(C)S(=O)(=O)N2CCOCC2)cc1,test_scaffolds
CC(NS(=O)(=O)N1CCOCC1)c1ccc(Cl)cc1,test_scaffolds
COC(=O)c1cccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)c1,test_scaffolds
CCN(CC)S(=O)(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cn1ccc(NC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)n1,test_scaffolds
O=C(Nc1ccccc1C(=O)N1CCCCC1)C(O)c1ccccc1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)C1(c2ccc(Cl)cc2)CCC1,test_scaffolds
Cc1ccc2c(CC(=O)NCc3nc(-c4ccncc4)no3)coc2c1,test_scaffolds
Cc1ccccc1OCC(=O)NCc1nc(-c2ccncc2)no1,test_scaffolds
O=C(NC(c1ccccc1)c1ccc2nc[nH]c2c1)c1ccc[nH]1,test_scaffolds
COc1ccc(-c2n[nH]cc2C(=O)N(C)Cc2cnn(C)c2)cc1,test_scaffolds
Cc1nc(C(C)NC(=O)C(C)(C)NC(=O)Nc2ccccc2)cs1,test_scaffolds
COC(=O)C1(NC(=O)C2CC3C=CC2C3)CCCCC1,test_scaffolds
N#CC1(NC(=O)c2cn(Cc3ccccc3)nn2)CCCCC1,test_scaffolds
COC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cccnc2)c1,test_scaffolds
COC(=O)CCCN(C)C(=O)c1occc1-c1ccccc1,test_scaffolds
C#CCOc1ccc(N(C)C(=O)c2nccn3ccnc23)cc1,test_scaffolds
COC(=O)c1cccc2c1CCCN2C(=O)C1CCN(C(C)=O)CC1,test_scaffolds
O=C(NCc1csc(-c2ccccc2)n1)NC1CC1,test_scaffolds
O=C(CSc1ccncc1)OCCc1ccccc1,test_scaffolds
Cc1noc(CCC(=O)NCCOc2ccccc2)n1,test_scaffolds
Cc1noc(CCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)n1,test_scaffolds
NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(C(F)(F)F)nc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)CNC(=O)c2ccccc2)cc1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(Cl)cc2O)s1,test_scaffolds
Cc1cc(C)c(C(=O)NCCCn2c(C)nc3ccccc32)c(=O)[nH]1,test_scaffolds
CC(NC(=O)N(Cc1ccoc1)C1CCCCC1)c1ccncc1,test_scaffolds
CN(CCC#N)C(=O)c1occc1CSc1ccccc1,test_scaffolds
Cc1nc(COc2ccccc2C(=O)N(C)CCC#N)no1,test_scaffolds
COC(=O)CN1CCN(CC(=O)N2CCCc3ccccc32)CC1,test_scaffolds
Cc1cc(C)c(C(=O)NCC(=O)OCc2ccccc2)c(=O)[nH]1,test_scaffolds
CCNC(=O)c1cc(Cl)ccc1NC(=O)c1nccn2ccnc12,test_scaffolds
Cc1ccccc1CNC(=O)N1CCN(C(C)C(=O)NC2CC2)CC1,test_scaffolds
Cc1cc(C(=O)NC(C2CC2)C2CC2)cc(S(N)(=O)=O)c1C,test_scaffolds
CCOC1CC(NC(=O)NCc2nnc3ccccn23)C12CCC2,test_scaffolds
NC(=O)C(c1ccccc1)N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
O=C(OCc1ccccc1F)c1ccc(C(F)(F)F)nc1,test_scaffolds
O=C(OCC(=O)N1CCOCC1)c1ccc(C(F)(F)F)nc1,test_scaffolds
O=C(OCc1ccc(F)cc1)c1ccc(C(F)(F)F)nc1,test_scaffolds
COc1ccc(OC)c(COC(=O)c2ccc(C(F)(F)F)nc2)c1,test_scaffolds
COc1ccc(COC(=O)c2ccc(C(F)(F)F)nc2)cc1,test_scaffolds
O=C1CCCN1CCOC(=O)C1(c2ccccc2)CC1,test_scaffolds
O=C1CCCN1CCOC(=O)C1(c2ccc(Cl)cc2)CC1,test_scaffolds
COc1ccc(COC(=O)c2ccc(C(F)(F)F)nc2)cc1OC,test_scaffolds
Cc1ccc2nc(C)c(C(=O)NCCCOCC(F)(F)F)cc2c1,test_scaffolds
O=C(OCCn1nc2ccccn2c1=O)C1CCOCC1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)OCc1ccc(F)cc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)OCc1cccc(F)c1,test_scaffolds
COc1ccc(COC(=O)Cc2c(C)nn(C)c2C)cc1,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c(C(=O)OC(C)C)cc(C3CC3)nc21,test_scaffolds
CCc1c(C(=O)OCC2CCCO2)cnn1-c1ccccc1,test_scaffolds
C#CCOC(=O)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
CCCOC(=O)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
CC=CCOC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC,test_scaffolds
C#CCOC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC,test_scaffolds
CCCOC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC,test_scaffolds
CCc1c(C(=O)OCC2CCCO2)cnn1-c1ccc(F)cc1,test_scaffolds
COC(=O)c1sc2nc(C(F)(F)F)ccc2c1C,test_scaffolds
CCCCOC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
C=CCOC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCOC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
C#CCOC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(C)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=c1cc(COc2nnc(-c3ccccc3)o2)nc2ccccn12,test_scaffolds
Cc1noc(COc2nnc(-c3ccccc3)o2)n1,test_scaffolds
Cc1ccc(NC(=O)COc2nnc(-c3ccccc3)o2)cc1,test_scaffolds
N#Cc1cccc(NC(=O)COc2nnc(-c3ccccc3)o2)c1,test_scaffolds
CCOc1ccccc1NC(=O)COc1nnc(-c2ccccc2)o1,test_scaffolds
COc1ccc(NC(=O)COc2nnc(-c3ccccc3)o2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)COc1nnc(-c2ccccc2)o1,test_scaffolds
CC(=O)c1cccc(NC(=O)COc2nnc(-c3ccccc3)o2)c1,test_scaffolds
CN(C(=O)COc1nnc(-c2ccccc2)o1)c1ccccc1,test_scaffolds
O=C(COc1nnc(-c2ccccc2)o1)Nc1ccc(Cl)cc1,test_scaffolds
O=C(COc1nnc(-c2ccccc2)o1)Nc1cccc(Cl)c1,test_scaffolds
O=C(COc1nnc(-c2ccccc2)o1)Nc1ccc(F)cc1,test_scaffolds
O=C(COc1nnc(-c2ccccc2)o1)Nc1cccc(F)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)COc1nnc(-c2ccccc2)o1,test_scaffolds
CCC1CCCCC1OC(=O)Cc1c(C)nn(C)c1C,test_scaffolds
COC1CCCC(OC(=O)Cc2c(C)nn(C)c2C)C1,test_scaffolds
O=C(CSc1cccs1)Nc1ccnn1Cc1cccs1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)OCCN1CCCC1=O,test_scaffolds
COc1ccc(COC(=O)Cc2c(C)nn(C)c2C)cc1OC,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)Oc1ccc2c(C)cc(=O)oc2c1,test_scaffolds
Cc1cccc(CCCOC(=O)Cc2c(C)nn(C)c2C)n1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2cc(F)ccc2C)cc1,test_scaffolds
Cc1ccc(C(C)OC(=O)Cc2c(C)nn(C)c2C)cc1,test_scaffolds
CC(NC(=O)C1CC1c1ccccc1C(F)(F)F)c1ccncc1,test_scaffolds
Cc1nnc(-c2ccc(C(=O)NCCCc3cccc(F)c3)cc2)o1,test_scaffolds
COC(=O)c1sc(NC(=O)Cc2c(C)nn(C)c2C)nc1C,test_scaffolds
O=C(CCc1nc2ccccc2c(=O)n1C1CC1)Nc1nncs1,test_scaffolds
CCc1ccccc1OCC(=O)Nc1cccc(-n2cnnc2)c1,test_scaffolds
Cc1ccc2ncc(C(=O)N(CC(C)C)CC(C)C)c(=O)n2c1,test_scaffolds
O=C1CCc2cc(NS(=O)(=O)c3ccc4c(c3)CCO4)ccc2N1,test_scaffolds
NC(=O)c1ncn2c(C(=O)N3CCC3)cc(-c3ccco3)nc12,test_scaffolds
O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)N1CCC1,test_scaffolds
CCn1c(=O)[nH]c(=O)c2c(C(=O)N3CCC3)cc(C(C)C)nc21,test_scaffolds
CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCC3)cc(C(C)C)nc21,test_scaffolds
O=C(CC1OC(=O)c2ccccc21)NCCCN1CCCCCC1=O,test_scaffolds
CC(OC(=O)c1cccc(OCC2CCCO2)c1)c1ccccn1,test_scaffolds
CNC(=O)c1ccccc1OCc1noc(C(C)(C)C)n1,test_scaffolds
CNC(=O)c1cccc(OCCOc2cccc(F)c2)c1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)OC(C)c1ccccn1,test_scaffolds
CNC(=O)c1cccc(OCc2noc(C(C)(C)C)n2)c1,test_scaffolds
NC(=O)c1cccc(OCCOc2cccc(F)c2)c1,test_scaffolds
CN(C)C(=O)c1cccc(OCCOc2cccc(F)c2)c1,test_scaffolds
CN(C)C(=O)c1cccc(OCc2noc(C(C)(C)C)n2)c1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OCc1noc(C(C)(C)C)n1,test_scaffolds
CN(c1ccc(OCc2noc(C(C)(C)C)n2)cc1)S(C)(=O)=O,test_scaffolds
CCC(=O)N1CCc2cc(C(=O)OC(C)c3ccccn3)ccc21,test_scaffolds
O=C(Nc1ccccc1OCc1nc(C2CC2)no1)C1CC1,test_scaffolds
CC(OC(=O)C(NC(=O)c1ccccc1F)C(C)C)c1ccccn1,test_scaffolds
Cc1noc(C)c1COc1ccccc1NC(=O)C1CC1,test_scaffolds
CC(OC(=O)CCNC(=O)c1ccsc1)c1ccccn1,test_scaffolds
CC1CCN(C(=O)COc2ccccc2NC(=O)C2CC2)CC1,test_scaffolds
O=C(COc1ccccc1NC(=O)C1CC1)NCC1CCCCC1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(COc2ccccn2)o1,test_scaffolds
CC(OC(=O)C(NC(=O)c1ccco1)C(C)C)c1ccccn1,test_scaffolds
CC(NC(=O)c1ccccc1)C(=O)OC(C)c1ccccn1,test_scaffolds
COc1ccc(-c2cc3ncn(Cc4ccon4)c(=O)c3s2)cc1,test_scaffolds
CNC(=O)c1nn(Cc2nc(C3CC3)no2)c(=O)c2ccccc12,test_scaffolds
CC(OC(=O)c1nc(C2CC2)n(-c2ccccc2)n1)c1ccccn1,test_scaffolds
Cn1c(Cn2nnc(-c3ccsc3)n2)nc2cc(Cl)ccc21,test_scaffolds
CC(OC(=O)Cn1c(=O)n(C)c2ccccc21)c1ccccn1,test_scaffolds
CC(OC(=O)CCc1ccc2c(c1)OCCCO2)c1ccccn1,test_scaffolds
O=S(=O)(c1ccc(F)cc1)N(Cc1ccon1)c1ccccc1,test_scaffolds
c1ccc(OCc2nc3ccccc3n2Cc2nc(C3CC3)no2)cc1,test_scaffolds
COc1ccc(-c2nc(Cn3ncc4ccccc4c3=O)no2)cc1,test_scaffolds
O=c1ccccn1Cc1nc(Cc2ccccc2)no1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CC(=O)OC(C)c1ccccn1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)OC(C)c1ccccn1,test_scaffolds
CC(OC(=O)C(NC(=O)c1ccc(F)cc1)C(C)C)c1ccccn1,test_scaffolds
NC(=O)C1(NC(=O)c2cccc(-n3cnnn3)c2)CCCCC1,test_scaffolds
CC(OC(=O)CN(C)C(=O)c1ccccc1)c1ccccn1,test_scaffolds
CC(OC(=O)c1cccc2cn[nH]c12)c1ccccn1,test_scaffolds
Cn1cc(C(=O)Nc2nc(-c3ccccc3Cl)cs2)ccc1=O,test_scaffolds
Cc1ccc(-c2csc(NC(=O)c3ccc(=O)n(C)c3)n2)cc1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)c3ccc(=O)n(C)c3)n2)cc1C,test_scaffolds
CC(OC(=O)c1cc2ccccc2oc1=O)c1ccccn1,test_scaffolds
Cc1sc(NC(=O)c2ccc(=O)n(C)c2)nc1-c1ccc(F)cc1,test_scaffolds
CCc1cc2c(C)cc(=O)oc2cc1OC(=O)c1ccc(=O)n(C)c1,test_scaffolds
CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(=O)n(C)c1,test_scaffolds
Cn1cc(C(=O)Nc2nc(-c3cccc(F)c3)cs2)ccc1=O,test_scaffolds
O=C(Nc1cccc(C(=O)OC2CCOC2)c1)c1cccnc1,test_scaffolds
O=C(OC1CCOC1)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1,test_scaffolds
Cc1nc2c(s1)C(OC(=O)c1ccc3c(c1)[nH]c(=O)n3C)CCC2,test_scaffolds
Cc1occc1COC(=O)c1cccc2c1OCC(=O)N2,test_scaffolds
Cc1occc1COC(=O)c1nnn(-c2cccc3cnccc23)c1C,test_scaffolds
Cc1occc1COC(=O)C1CCCN(C(=O)Nc2ccccc2)C1,test_scaffolds
CCn1nnc2cc(C(=O)OCc3ccoc3C)ccc21,test_scaffolds
Cc1ccc(CN2CC(C(=O)OCc3ccoc3C)CC2=O)cc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)OCc2ccoc2C)cc1,test_scaffolds
Cc1occc1COC(=O)C1CCC(NC(=O)C2CCCC2)CC1,test_scaffolds
COc1cc(CC(=O)OCc2ccoc2C)ccc1C,test_scaffolds
Cc1occc1COC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
Cc1occc1COC(=O)CCc1nc2ccccc2s1,test_scaffolds
Cc1occc1COC(=O)Cc1ccc(-n2cnnn2)cc1,test_scaffolds
Cc1occc1COC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
Cc1occc1COC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
Cc1occc1COC(=O)Cc1ccc(OCC#N)cc1,test_scaffolds
Cc1occc1COC(=O)Cc1cccc(OC(F)F)c1,test_scaffolds
Cc1[nH]c2ccnn2c(=O)c1CC(=O)OCc1ccoc1C,test_scaffolds
Cc1occc1COC(=O)c1ccc(Cn2ccccc2=O)o1,test_scaffolds
Cc1cc(C(=O)OCc2ccoc2C)c2c(C)nn(C)c2n1,test_scaffolds
CCOc1ccc(CC(=O)OCc2ccoc2C)cc1,test_scaffolds
Cc1occc1COC(=O)C(C)c1ccccc1F,test_scaffolds
COc1ccc(CN2CC(C(=O)OCc3ccoc3C)CC2=O)cc1,test_scaffolds
Cc1occc1COC(=O)Cc1ccccc1OC(C)C,test_scaffolds
COC(C(=O)OCc1ccoc1C)c1ccccc1,test_scaffolds
O=C(OCc1ccccn1)c1cccc(OCC2CCCO2)c1,test_scaffolds
COc1ccc(C(C#N)N2CCN(C(=O)CCOC(C)C)CC2)cc1,test_scaffolds
COc1ccc(C(C#N)N2CCN(C(=O)CN(C)C(C)=O)CC2)cc1,test_scaffolds
NC(=O)CNC(=O)c1occc1CSc1ccccc1,test_scaffolds
O=C(CN1CCN(C(=O)CCn2cncn2)CC1)NC1CC1,test_scaffolds
CCC(C)C(C(=O)N(C)Cc1cnn(C)c1)c1ccccc1,test_scaffolds
NC(=O)N1CCCC(C(=O)N(Cc2ccccc2)CC(F)(F)F)C1,test_scaffolds
CC(C)OCCC(=O)Nc1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CC(C)N1CC(C(=O)N2CCCCCC2c2cccn2C)CC1=O,test_scaffolds
CCN1CC(C(=O)N2CCCCCC2c2cccn2C)CC1=O,test_scaffolds
O=C(CCc1ccc(F)c(F)c1)N1CCC2(CC1)OCCO2,test_scaffolds
COc1nn(C)c2nc(C)c(CCC(=O)N3CCCC(O)C3)c(C)c12,test_scaffolds
CN1CC(C(=O)NCCNc2ccc(C(F)(F)F)cn2)CC1=O,test_scaffolds
O=C(c1ccc[nH]1)N1CCN(CCOc2ccccc2Cl)CC1,test_scaffolds
COc1ccc(C(C)OC(=O)Cc2c(C)nn(C)c2C)cc1F,test_scaffolds
CN(C)C(=O)C1CCCN1C(=O)C1CCOCC1,test_scaffolds
CN(C)c1ccc(NC(=O)Cn2ccccc2=O)cn1,test_scaffolds
CN(C)c1ccc(NC(=O)C2(c3ccccc3)CCC2)cn1,test_scaffolds
Cc1cc(C(=O)Nc2nc(CN3CC(C)OC(C)C3)cs2)no1,test_scaffolds
CC(C1CC1)N(C(=O)NC(c1ccccc1)c1nccn1C)C1CC1,test_scaffolds
O=C(c1ccc[nH]1)N1CCCC1Cc1ccccc1,test_scaffolds
O=C1CCC(C(=O)N2CCCC2c2ccc(F)cc2)N1,test_scaffolds
CN(C)C(=O)CN(C)C(=O)C(Cc1ccccc1)n1cnnn1,test_scaffolds
CN(C)C(=O)CN(C)C(=O)c1occc1-c1ccccc1,test_scaffolds
CC(=O)c1ccc(OCCCC(=O)Nc2ccnc(C)c2)cc1,test_scaffolds
O=C1CCc2cc(NC(=O)c3cccnc3SC(F)F)ccc2N1,test_scaffolds
CCC1CN(C(=O)c2oc(C)nc2C)CC(C)O1,test_scaffolds
NS(=O)(=O)c1ccc(F)c(C(=O)NCC2(c3ccccc3)CC2)c1,test_scaffolds
COC(=O)c1ccc(C(=O)NCCC2CCCCC2)cn1,test_scaffolds
Cc1cc(C(=O)NCCc2cnn(-c3ccccc3)c2)c(C)n1C1CC1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(-c3nncn3C)c2)c(C)n1C(C)C,test_scaffolds
Cc1cc(C(=O)NCc2nc(-c3ccncc3)no2)no1,test_scaffolds
CC(Oc1ccc2ccc(=O)oc2c1)C(=O)NCc1ccccc1F,test_scaffolds
CCc1ccc(C(=O)OCc2ccc(OC)c(OC)c2)o1,test_scaffolds
O=C(CCSc1ccc(F)cc1)Nc1ccc2[nH]ncc2c1,test_scaffolds
O=C(CSc1ccccc1F)Nc1ccc2[nH]ncc2c1,test_scaffolds
O=C(Nc1ccc2[nH]ncc2c1)c1csc(-c2ccsc2)n1,test_scaffolds
O=C(CCSc1ccccc1F)Nc1ccc2[nH]ncc2c1,test_scaffolds
NC(=O)NC(CC(=O)Nc1ccc2[nH]ncc2c1)c1cccs1,test_scaffolds
O=C(CSc1ccncc1)Nc1ccc2[nH]ncc2c1,test_scaffolds
C=CCNc1nnc(SCc2csc(CC)n2)s1,test_scaffolds
Cc1nc2ccc(NC(=O)CCc3nc(-c4cccnc4)no3)cc2o1,test_scaffolds
Cc1ccc2nc(COC(=O)CCOC(C)C)cc(=O)n2c1,test_scaffolds
C=CCN(CC=C)C(=O)C(C)Sc1nc2ccccc2o1,test_scaffolds
CCN(CC)C(=O)C(C)Sc1nc2ccccc2o1,test_scaffolds
CC(Sc1n[nH]c(N)n1)C(=O)N(CCC#N)c1ccc(F)cc1,test_scaffolds
Cc1cc(C)cc(N(CCC#N)C(=O)C(C)Sc2n[nH]c(N)n2)c1,test_scaffolds
C=CCN(Cc1cccs1)C(=O)C(C)Sc1nccn1C,test_scaffolds
COc1cccc(CNC(=O)C(C)Sc2nnnn2C)c1,test_scaffolds
CC(Sc1nnnn1C)C(=O)NC(C)c1ccc(Cl)cc1,test_scaffolds
CCc1nc(CSc2nncn2-c2ccccc2)cs1,test_scaffolds
COCC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
CCOC(=O)C1CCCN(C(=O)C(C)Sc2nc(C)cs2)C1,test_scaffolds
CCc1nc(CSc2nncn2-c2ccccc2OC)cs1,test_scaffolds
Cc1noc(COC(=O)C(C)Sc2ccc(Cl)cc2)n1,test_scaffolds
Cc1cc(C(=O)CCC(=O)NC2(C#N)CCCCC2)c(C)s1,test_scaffolds
CCOC(=O)c1cc2cc(NC(=O)C3CCOCC3)ccc2s1,test_scaffolds
O=C1CN(C(=O)CCOc2ccccc2-c2ccccc2)CCN1,test_scaffolds
O=C(NC(C1CC1)C1CC1)N1CCn2c(nnc2-c2ccccc2)C1,test_scaffolds
CNC(=O)Cn1c(COc2ccc(C)cc2)nc2ccccc21,test_scaffolds
CC(NC(=O)C(O)c1ccccc1)c1nc2cc(Cl)ccc2[nH]1,test_scaffolds
CC1CN(C(=O)CNc2cc(Cl)ccc2N2CCCC2)CCO1,test_scaffolds
CC(C(=O)N(CCC#N)c1ccc(F)cc1)N1CCOCC1,test_scaffolds
CN(C)C(=O)c1ccccc1NCC(=O)NCc1ccco1,test_scaffolds
CC(C(=O)N(CCC#N)c1ccc(F)cc1)N1CCN(CCO)CC1,test_scaffolds
Cc1cc(C(=O)CN2CCN(S(N)(=O)=O)CC2)c(C)[nH]1,test_scaffolds
COCC1CCN(C(=O)CC2(N3CCOCC3)CCCC2)CC1,test_scaffolds
CCOC(=O)c1csc(CNC(=O)c2cc3ccccn3c2)n1,test_scaffolds
CC(NC(=O)CN(C)Cc1ccc(C#N)cc1)c1ccccc1,test_scaffolds
CC(C(=O)N(C)Cc1ccccc1)N(C)Cc1ccc(C#N)cc1,test_scaffolds
Cc1ccc(CNC(=O)CN(C)Cc2ccc(C#N)cc2)cc1F,test_scaffolds
Cc1cc(NC(=O)CN2CCCc3cc(Cl)ccc32)n(C)n1,test_scaffolds
CCOC(=O)c1oc2ccccc2c1CN1CCOCC1C,test_scaffolds
Cc1oc(NC(=O)C(C)NC(C)c2ccc(Cl)cc2)c(C#N)c1C,test_scaffolds
CCc1nnc(CNc2cccc(Oc3ccccc3)c2)o1,test_scaffolds
O=C(c1cccc2ncccc12)N(Cc1ccco1)Cc1ccco1,test_scaffolds
COc1ccccc1NCC(=O)N1CCCC1c1ccc(F)cc1,test_scaffolds
N#Cc1ccc(NCC(=O)N(Cc2ccco2)CC(F)(F)F)cc1,test_scaffolds
O=C(NCc1ccsc1)N1CCn2c(nnc2-c2ccccc2)C1,test_scaffolds
O=C(OCc1ccccc1)N1CCNCC1c1ccccc1,test_scaffolds
COC(=O)c1cccc(-c2nc[nH]c2-c2ccco2)c1,test_scaffolds
COC(=O)c1ccc(-c2nc[nH]c2-c2ccco2)cc1,test_scaffolds
OC(CSc1ccccc1)c1ccc2c(c1)OCO2,test_scaffolds
CC(C)Cc1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1,test_scaffolds
CC(=O)Nc1ccc(OCc2nc3cc(Cl)ccc3[nH]2)cc1,test_scaffolds
COC(=O)C(C)(C)NS(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
O=S(=O)(NC1CC2CC1C1CCCC21)N1CCCCC1,test_scaffolds
CC1CCCC(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c(=O)c3c2)C1,test_scaffolds
Cc1cc(=O)[nH]c(N2CCC(C(=O)N(C)C)CC2)n1,test_scaffolds
Cc1cc(=O)[nH]c(N2CCCC(C(=O)N(C)C)C2)n1,test_scaffolds
Cc1cc(=O)[nH]c(N2CCCC(c3nc(-c4cccnc4)no3)C2)n1,test_scaffolds
COc1cccc(CC(=O)N2CCN(c3nc(C)cc(=O)[nH]3)CC2)c1,test_scaffolds
Cc1cc(=O)[nH]c(N2CCC(NC(=O)C(C)C)CC2)n1,test_scaffolds
Cc1cc(=O)[nH]c(N2CCN(C(=O)OC(C)(C)C)CC2)n1,test_scaffolds
Cc1cc(=O)[nH]c(N2CCC(CNC(=O)OC(C)(C)C)CC2)n1,test_scaffolds
Cc1ncc(-c2nc(-c3ccncc3)no2)c(=O)[nH]1,test_scaffolds
c1ccc2c(-c3noc(-c4n[nH]c5ccccc45)n3)c[nH]c2c1,test_scaffolds
Cc1cc(-n2cnnc2)cc2nc(-c3ccccc3)oc12,test_scaffolds
Cc1cc(-n2cnnc2)cc2nc(-c3ccncc3)oc12,test_scaffolds
Cc1cc(-n2cnnc2)cc2nc(-c3ccccc3F)oc12,test_scaffolds
Cc1cc(-n2cnnc2)cc2nc(-c3cccc(F)c3)oc12,test_scaffolds
Cc1cc(-n2cnnc2)cc2nc(-c3ccc(F)cc3)oc12,test_scaffolds
COc1ccc(-c2nc3cc(-n4cnnc4)cc(C)c3o2)cc1OC,test_scaffolds
COc1ccc(-c2nc3cc(-n4cnnc4)cc(C)c3o2)cc1,test_scaffolds
Cc1ccc(C)c(-c2nc3cc(-n4cnnc4)ccc3o2)c1,test_scaffolds
OC1CCCn2nc(-c3nc(-c4cccnc4)no3)cc21,test_scaffolds
Cc1ccc(-c2noc(-c3cc4n(n3)CCCC4O)n2)cc1,test_scaffolds
Cc1ccccc1-c1noc(-c2cc3n(n2)CCCC3O)n1,test_scaffolds
OC1CCCn2nc(-c3nc(-c4ccccc4F)no3)cc21,test_scaffolds
OC1CCCn2nc(-c3nc(-c4ccc(F)cc4)no3)cc21,test_scaffolds
OC1CCCn2nc(-c3nc(-c4ccccc4)no3)cc21,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2cccc(C)c2C)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2cc(C)cc(C)c2)CC1,test_scaffolds
Cc1c(Cl)cccc1NC1CCN(C(=O)c2cccnc2)CC1,test_scaffolds
O=c1[nH]c2cccnc2c(=O)n1Cc1ccncc1,test_scaffolds
Cc1cc(C(=O)CN2CCC(C(=O)N3CCCC3)CC2)c(C)[nH]1,test_scaffolds
CCOC(=O)Cc1nnnn1CCc1ccccc1,test_scaffolds
O=C(CCc1ccc(F)c(F)c1)OCC(=O)N1CCOCC1,test_scaffolds
Cc1cc(C)cc(OCCCN2CCOCC2C)c1,test_scaffolds
COc1ccc(-c2noc(CN3CCOCC3C)n2)c(OC)c1,test_scaffolds
CNC(=O)COC(=O)c1ccc(-c2ccccc2F)s1,test_scaffolds
CC(C)NC(=O)COC(=O)c1ccc(-c2ccccc2F)s1,test_scaffolds
CNC(=O)COC(=O)Cc1csc(-c2ccc(C)o2)n1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)OC(C)C)cs2)o1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)OCC(=O)NC(C)C)cs2)o1,test_scaffolds
COCCOC(=O)Cc1csc(-c2ccc(C)o2)n1,test_scaffolds
CCc1ccc(C(=O)OCc2nnnn2-c2ccccc2)o1,test_scaffolds
COC(=O)c1cccc(NC(=O)N(C)Cc2c(C)noc2C)c1,test_scaffolds
COC(=O)c1cccc(NC(=O)NCC(O)c2ccccc2F)c1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)c1nc2ccccc2c(=O)[nH]1,test_scaffolds
COc1cc2[nH]c(=O)n(CCc3cccc(C)c3)c(=O)c2cc1OC,test_scaffolds
COc1cc2[nH]c(=O)n(CCc3ccc(C)cc3)c(=O)c2cc1OC,test_scaffolds
COc1cc2[nH]c(=O)n(CC3CCCCC3)c(=O)c2cc1OC,test_scaffolds
O=c1[nH]c2ccc(Cl)cc2c(=O)n1CCc1ccccc1,test_scaffolds
COc1cccc(CCn2c(=O)[nH]c3ccc(Cl)cc3c2=O)c1,test_scaffolds
COC(=O)CC1Oc2ccccc2N(CC(=O)N2CCOCC2)C1=O,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
COc1ccc(CNC(=O)N(C)Cc2ccc(C#N)cc2)cc1F,test_scaffolds
CCn1c(=O)n(Cc2nc(C)no2)c2ccccc21,test_scaffolds
COCCCNC(=O)C(C)Sc1nc2c(cc1C#N)CCCC2,test_scaffolds
CCN(CC)C(=O)C(C)Sc1nc2c(cc1C#N)CCCC2,test_scaffolds
Cc1noc(COC(=O)CSc2cccc(C(F)(F)F)c2)n1,test_scaffolds
Cc1noc(COC(=O)CSc2ccccc2F)n1,test_scaffolds
Cc1noc(COC(=O)C(C)Sc2ccccc2)n1,test_scaffolds
CCc1noc(COc2cccc(C(=O)NCc3ccccc3)c2)n1,test_scaffolds
O=c1[nH]nc2c(-n3ccnc3)nc3ccccc3n12,test_scaffolds
CCc1noc(Cn2c(=O)n(CC)c3ccccc32)n1,test_scaffolds
NC(=O)c1nccnc1C(=O)NCCc1ccc(F)cc1Cl,test_scaffolds
CCCN(CCC)c1nc2nc[nH]c(=O)c2s1,test_scaffolds
O=c1[nH]nc2ccc3nnc(-c4ccncc4)n3n12,test_scaffolds
COc1ccccc1OC(=O)CSc1nc(C)c(C)c(C)c1C#N,test_scaffolds
O=C(CSc1nnnn1C1CC1)OCc1ccccc1Cl,test_scaffolds
O=C(CSc1nnnn1C1CC1)OCc1ccccc1F,test_scaffolds
Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCc3ccccn3)n2)n1,test_scaffolds
O=C(CSc1nnnn1C1CC1)OCc1cccc(F)c1,test_scaffolds
O=C(CSc1nnnn1C1CC1)OCc1ccccc1,test_scaffolds
COc1cc(CNC(=O)CNC(=O)c2cc(C)cc(C)c2)ccn1,test_scaffolds
COc1cc(CNC(=O)CNC(=O)c2ccc(C)c(C)c2)ccn1,test_scaffolds
COc1cc(CNC(=O)CNC(=O)c2ccccc2C)ccn1,test_scaffolds
COc1cc(CNC(=O)CCc2nc(-c3ccsc3)no2)ccn1,test_scaffolds
COc1cc(CNC(=O)C2CC2c2ccccc2Cl)ccn1,test_scaffolds
COc1cc(CNC(=O)C2CC2c2ccccc2F)ccn1,test_scaffolds
C=CCNC(=O)Nc1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
Cc1cc(C)n(-c2nc(-c3ccccc3)cc(N3CCC(=O)CC3)n2)n1,test_scaffolds
CCCn1c(=O)c2ccccc2n(Cc2ccc3c(c2)OCO3)c1=O,test_scaffolds
CC(C)n1c(=O)c2ccccc2n(Cc2ccc3c(c2)OCO3)c1=O,test_scaffolds
CC(CNC(=O)NCc1ccncc1)N1CCc2ccccc21,test_scaffolds
Cn1c(=O)c2ccccc2n(Cc2ccc3c(c2)OCO3)c1=O,test_scaffolds
COC(=O)c1cccc(NC(=O)NCCOc2ccccc2)c1,test_scaffolds
COC(=O)c1cccc(NC(=O)NCCc2ccc(OC)cc2)c1,test_scaffolds
CCCc1noc(CNC(c2ccccc2)c2ccccn2)n1,test_scaffolds
Cc1oc(-c2ccccc2)nc1CSc1nccnc1-n1cccn1,test_scaffolds
CCC(NC(=O)NCc1cccc(F)c1)c1ccc(OC)cc1,test_scaffolds
COCCN(Cc1ccccc1)C(=O)NCc1cccc(F)c1,test_scaffolds
O=c1[nH]nc2cc(-c3ccncc3)nc(-c3cccnc3)n12,test_scaffolds
COC(=O)c1cnc(C)n(Cc2ccccc2)c1=O,test_scaffolds
COC(=O)c1cnc(C)n(Cc2cccc(F)c2)c1=O,test_scaffolds
COC(=O)c1cnc(C)n(CC(=O)NC2CCCCC2)c1=O,test_scaffolds
COC(=O)c1cnc(C)n(Cc2ccc(C)cc2)c1=O,test_scaffolds
COC(=O)c1cnc(C)n(Cc2cccc(OC)c2)c1=O,test_scaffolds
COC(=O)c1cnc(C)n(Cc2cc(F)ccc2F)c1=O,test_scaffolds
COC(=O)c1cnc(C)n(Cc2ccc(F)c(F)c2)c1=O,test_scaffolds
COC(=O)c1cnc(C)n(Cc2ccc(OC)c(F)c2)c1=O,test_scaffolds
CSc1ncn(Cc2ccccc2)c(=O)c1C#N,test_scaffolds
CSc1ncn(Cc2cccc(F)c2)c(=O)c1C#N,test_scaffolds
CSc1ncn(CC(=O)NC2CCCCC2)c(=O)c1C#N,test_scaffolds
CSc1ncn(Cc2ccc(C)cc2)c(=O)c1C#N,test_scaffolds
COc1cccc(Cn2cnc(SC)c(C#N)c2=O)c1,test_scaffolds
CSc1ncn(Cc2cc(F)ccc2F)c(=O)c1C#N,test_scaffolds
CSc1ncn(Cc2ccc(F)c(F)c2)c(=O)c1C#N,test_scaffolds
COc1ccc(Cn2cnc(SC)c(C#N)c2=O)cc1F,test_scaffolds
O=C(CCNS(=O)(=O)c1cccnc1)N1CCCCCC1,test_scaffolds
CCCC(=O)Nn1c(SCC#N)nc2cc(C)[nH]c2c1=O,test_scaffolds
CCCC(=O)Nn1c(SCC(=O)OC)nc2cc(C)[nH]c2c1=O,test_scaffolds
N#CCSc1ncnc2nc(N3CCOCC3)sc12,test_scaffolds
COC(=O)CSc1ncnc2nc(N3CCOCC3)sc12,test_scaffolds
Cc1ccc(-c2nc(CC(=O)N(C)CC(=O)N(C)C)cs2)o1,test_scaffolds
Cc1cc(C(=O)N(C)CC(=O)N(C)C)c2ccc(F)cc2n1,test_scaffolds
CC(=O)NC(C)C(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
CCC(C)C(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
Cc1cc2nc(SCC(=O)c3ccc(F)cc3)n(C)c(=O)c2[nH]1,test_scaffolds
COC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C,test_scaffolds
CCn1c(SCC(=O)OC)nc2cc(C)[nH]c2c1=O,test_scaffolds
CCC(C)n1c(SCC#N)nc2cc(C)[nH]c2c1=O,test_scaffolds
CCC(C)n1c(SCC(=O)OC)nc2cc(C)[nH]c2c1=O,test_scaffolds
CCCCn1c(SCC#N)nc2cc(C)[nH]c2c1=O,test_scaffolds
CCCCn1c(SCC(=O)OC)nc2cc(C)[nH]c2c1=O,test_scaffolds
Cc1cc2nc(SCC#N)n(C(C)C)c(=O)c2[nH]1,test_scaffolds
COC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C(C)C,test_scaffolds
Cc1cc2nc(SCC#N)n(CC(C)C)c(=O)c2[nH]1,test_scaffolds
COC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1CC(C)C,test_scaffolds
CSc1nc2cc(C)n(CC#N)c2c(=O)n1CC(C)C,test_scaffolds
Cc1nc2ccccc2n(CC(=O)c2ccc(F)cc2)c1=O,test_scaffolds
Cc1nc2ccccc2n(Cc2ccc3c(c2)OCO3)c1=O,test_scaffolds
Cc1nc2ccccc2n(Cc2nc(-c3cccc(F)c3)no2)c1=O,test_scaffolds
CC(C)n1nccc1NC(=O)COc1ccc2c(c1)CCC(=O)N2,test_scaffolds
O=c1cnc2ccccc2n1Cc1ccc2c(c1)OCO2,test_scaffolds
O=c1cnc2ccccc2n1Cc1nc(-c2cccc(F)c2)no1,test_scaffolds
COC(=O)c1cncn(Cc2cccc(F)c2)c1=O,test_scaffolds
COC(=O)c1cncn(CC(=O)NC2CCCCC2)c1=O,test_scaffolds
COC(=O)c1cncn(Cc2ccc(C)cc2)c1=O,test_scaffolds
COC(=O)c1cncn(Cc2cccc(OC)c2)c1=O,test_scaffolds
COC(=O)c1cncn(Cc2cc(F)ccc2F)c1=O,test_scaffolds
COC(=O)c1cncn(Cc2ccc(F)c(F)c2)c1=O,test_scaffolds
COC(=O)c1cncn(Cc2ccc(OC)c(F)c2)c1=O,test_scaffolds
Cc1ccc(-c2n[nH]c(NC(=O)CCC3CCCO3)n2)cc1,test_scaffolds
COc1ccc(-c2n[nH]c(NC(=O)CCC3CCCO3)n2)cc1,test_scaffolds
Cc1nc(SCC(=O)Nc2nccs2)cc(-c2ccccn2)n1,test_scaffolds
CCC1CCCCN1c1ccn2c(=O)n(CC#N)nc2n1,test_scaffolds
CCC1CCCCN1c1ccn2c(=O)n(CC(=O)OC)nc2n1,test_scaffolds
Cc1cc(NC(=O)Cn2nc3nc(N4CCCC4)ccn3c2=O)no1,test_scaffolds
CC(=O)c1cn(CC(=O)Nc2cc(C)on2)c2ccccc12,test_scaffolds
COc1ccc(C)cc1NC(=O)Cn1cc(C(C)=O)c2ccccc21,test_scaffolds
COC(=O)c1cnc(C)n(Cc2cccc(C)c2)c1=O,test_scaffolds
CSc1ncn(Cc2cccc(C)c2)c(=O)c1C#N,test_scaffolds
COC(=O)c1cncn(Cc2cccc(C)c2)c1=O,test_scaffolds
Cc1cc(OCC(=O)Nc2cc(C)on2)nc(-c2ccc(F)cc2)n1,test_scaffolds
Cc1cc(OCC(=O)c2ccc(F)cc2)nc(-n2nc(C)cc2C)n1,test_scaffolds
Cc1cc(OCC#N)nc(N2CCc3ccccc3C2)n1,test_scaffolds
COC(=O)COc1cc(C)nc(N2CCc3ccccc3C2)n1,test_scaffolds
Cc1cc(OCC#N)nc(N2CCN(c3ccccc3)CC2)n1,test_scaffolds
COC(=O)COc1cc(C)nc(N2CCN(c3ccccc3)CC2)n1,test_scaffolds
Cc1cc(OCC(=O)Nc2nccs2)nc(N2CCCCC2)n1,test_scaffolds
Cc1nc(N2CCCCC2)nc(OCC(=O)Nc2nccs2)c1C,test_scaffolds
CCc1cc(OCC(=O)Nc2cc(C)on2)nc(-c2ccccc2)n1,test_scaffolds
Cc1cc(OCC(=O)Nc2cc(C)on2)nc(-c2ccccc2)n1,test_scaffolds
Cc1ccc(-c2nc(C)cc(OCC(=O)Nc3cc(C)on3)n2)cc1,test_scaffolds
Cc1cc(OCC(=O)Nc2nccs2)nc(-c2ccncc2)n1,test_scaffolds
CCc1cc(OCC(=O)Nc2nccs2)nc(-c2ccncc2)n1,test_scaffolds
Cc1cc(OCC(=O)Nc2nccs2)nc(N2CCC(C)CC2)n1,test_scaffolds
CCC(C)C(NC(=O)c1ccc2cc(OC)ccc2n1)C(N)=O,test_scaffolds
Cn1cnnc1Sc1ccccc1NC(=O)CCC1CCCC1,test_scaffolds
COc1ccc2nc(C(=O)NCc3ccncc3)ccc2c1,test_scaffolds
Cn1c(N)nnc1SCC(=O)NCCc1ccc(Cl)cc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
c1cc(-c2nnn(Cc3noc(-c4ccsc4)n3)n2)cs1,test_scaffolds
FC(F)n1c(Cn2nnc(-c3ccsc3)n2)nc2ccccc21,test_scaffolds
Cc1ccc(-c2nnc(COc3nnc(-c4ccccc4)o3)o2)cc1,test_scaffolds
O=C(COc1nnc(-c2ccccc2)o1)NC(C1CC1)C1CC1,test_scaffolds
c1ccc(-c2nnc(OCc3nnnn3-c3ccccc3)o2)cc1,test_scaffolds
COCCOCC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CCN(C(=O)COc1nnc(-c2ccccc2)o1)c1ccccc1,test_scaffolds
O=C(COc1nnc(-c2ccccc2)o1)Nc1ccccc1,test_scaffolds
CSc1cccc(NC(=O)COc2nnc(-c3ccccc3)o2)c1,test_scaffolds
CCn1c(=O)c2ccccc2n2c(COc3ccccn3)nnc12,test_scaffolds
O=c1cc(COc2ccccn2)nc2ccc(Cl)cn12,test_scaffolds
O=c1cc(COc2ccccn2)nc2ccccn12,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)COc1ccccn1,test_scaffolds
c1ccc(-n2nnnc2COc2ccccn2)cc1,test_scaffolds
CCc1ccccc1NC(=O)CNC(=O)COc1ccccn1,test_scaffolds
NC(=O)C1CCCN(C(=O)COc2ccccn2)C1,test_scaffolds
O=C(COc1ccccn1)N1CCCC1c1cccs1,test_scaffolds
Cc1cccc2nc(COc3ccccn3)cc(=O)n12,test_scaffolds
Cc1cccn2c(=O)cc(COc3ccccn3)nc12,test_scaffolds
CN(C(=O)COc1ccccn1)C1(C#N)CCCCC1,test_scaffolds
COCCOCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
N#CC1(NC(=O)COc2ccccn2)CCCCC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccccn2)CC1,test_scaffolds
COCC(C)n1c(C)cc(C(=O)Cn2nc3ccccn3c2=O)c1C,test_scaffolds
C=CCn1c(C)cc(C(=O)Cn2nc3ccccn3c2=O)c1C,test_scaffolds
Cc1cc(CN2CCN(C(=O)CCNC(N)=O)CC2)on1,test_scaffolds
Cc1cc(C(=O)N2CCCC2C(=O)N(C)C)c(C)n1C1CCCCC1,test_scaffolds
CC(NC(=O)c1ccc(Cl)cc1)C(=O)N(C)Cc1ccncc1,test_scaffolds
Cc1nn(C)c2sc(C(=O)NCCCOCC(F)(F)F)cc12,test_scaffolds
Cc1cc(CN(C2CC2)S(=O)(=O)c2cccnc2)no1,test_scaffolds
Cc1cnc(COc2ccc(C(=O)n3ccnc3)cc2)o1,test_scaffolds
O=C(Cn1cc(C(=O)n2ccnc2)cn1)N1CCCC1,test_scaffolds
Cc1cc(Oc2cccc(C(=O)n3ccnc3)c2)ncn1,test_scaffolds
COC(=O)C(C)Sc1nc2c(cc1C#N)CCCC2,test_scaffolds
NS(=O)(=O)N1CCN(Cc2ccccc2Oc2ccccc2)CC1,test_scaffolds
CC(c1ccccc1)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
NS(=O)(=O)N1CCN(Cc2ccc(F)c(F)c2)CC1,test_scaffolds
CC(c1nnc(-c2ccccc2)o1)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
NS(=O)(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,test_scaffolds
C=CCN(CC=C)C(=O)C(C)Nc1ccc2oc(C)nc2c1,test_scaffolds
CCN(CC)C(=O)C(C)Nc1ccc2oc(C)nc2c1,test_scaffolds
CC(C)Cc1noc(COc2cccc3c2CCC3=O)n1,test_scaffolds
CCc1nc(CSc2nc(C)nc(C)c2C#N)cs1,test_scaffolds
Cc1noc(CCC(=O)N2c3ccccc3CC2C)n1,test_scaffolds
CC(C)n1cnnc1SCC(=O)Oc1ccc(F)cc1,test_scaffolds
CC(C)n1cnnc1SCC(=O)Oc1ccccc1,test_scaffolds
CC(C)n1cnnc1SCC(=O)Oc1cccc(Cl)c1,test_scaffolds
O=C(OCC(F)(F)F)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
Cc1cc(OC(=O)CSc2nncn2C(C)C)ccc1C(C)C,test_scaffolds
CC(C)n1cnnc1SCC(=O)OCc1ccccc1,test_scaffolds
CC(C)n1cnnc1SCC(=O)OCc1ccccc1F,test_scaffolds
O=C(NCc1ccccc1Cl)C1CCCN1C(=O)C1CC1,test_scaffolds
O=C(NCc1cccc(Cl)c1)C1CCCN1C(=O)C1CC1,test_scaffolds
O=C(CSc1nnnn1C1CC1)OC1CCCCCC1,test_scaffolds
Cc1ccc(C)c(OC(=O)CSc2nncn2C(C)C)c1,test_scaffolds
Cc1ccc(OC(=O)CSc2nncn2C(C)C)cc1C,test_scaffolds
Cc1cc(C)cc(OC(=O)CSc2nncn2C(C)C)c1,test_scaffolds
CC(C)n1cnnc1SCC(=O)OCc1ccc(F)cc1,test_scaffolds
Cc1ccc2nc(NC(=O)C3CCCN3C(=O)C3CC3)sc2c1,test_scaffolds
COc1ccc(CNC(=O)C2CCCN2C(=O)C2CC2)cc1OC,test_scaffolds
Cc1noc(CCC(=O)NCCC2=CCCCC2)n1,test_scaffolds
Cc1cc(OC(=O)CSc2nncn2C(C)C)ccc1Cl,test_scaffolds
CC(C)n1cnnc1SCC(=O)OCC1CCCCO1,test_scaffolds
CC1CCCCN1C(=O)C1CCCN1C(=O)C1CC1,test_scaffolds
CC(C)n1cnnc1SCC(=O)Oc1cc(Cl)ccc1Cl,test_scaffolds
CCc1cccc(OC(=O)CSc2nncn2C(C)C)c1,test_scaffolds
Cc1ccc(Cl)c(OC(=O)CSc2nncn2C(C)C)c1,test_scaffolds
Cc1cccc(OC(=O)CSc2nncn2C(C)C)c1C,test_scaffolds
COc1cc(C)ccc1OC(=O)CSc1nncn1C(C)C,test_scaffolds
CCc1ccc2nc(NC(=O)C3CCCN3C(=O)C3CC3)sc2c1,test_scaffolds
Cc1noc(CCC(=O)N(C)CCOc2ccccc2)n1,test_scaffolds
CSc1ccc(CN(C)C(=O)C2CCCN2C(=O)C2CC2)cc1,test_scaffolds
Cc1noc(CCC(=O)N(C)CCOc2ccc(Cl)cc2)n1,test_scaffolds
CN(Cc1cccc(Cl)c1)C(=O)C1CCCN1C(=O)C1CC1,test_scaffolds
CC(NC(=O)C1CCCN1C(=O)C1CC1)c1ccccc1Cl,test_scaffolds
CC(NC(=O)C1CCCN1C(=O)C1CC1)c1cccc(Cl)c1,test_scaffolds
CC(NC(=O)C1CCCN1C(=O)C1CC1)c1ccc(Cl)cc1,test_scaffolds
CC(NC(=O)C1CCCN1C(=O)C1CC1)c1ccc2ccccc2c1,test_scaffolds
CC(NC(=O)C1CCCN1C(=O)C1CC1)c1ccc(F)c(F)c1,test_scaffolds
CSc1ccc(OC(=O)CSc2nncn2C(C)C)cc1,test_scaffolds
Cc1ccccc1CNC(=O)C1CCCN1C(=O)C1CC1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)C1CCCN1C(=O)C1CC1,test_scaffolds
COc1cccc2sc(NC(=O)C3CCCN3C(=O)C3CC3)nc12,test_scaffolds
Cc1cc(C)c(C)c(OC(=O)CSc2nncn2C(C)C)c1,test_scaffolds
Cc1noc(CCC(=O)N(Cc2ccc(F)cc2)C2CC2)n1,test_scaffolds
Cc1cc(C)cc(OCCN(C)C(=O)CCc2nc(C)no2)c1,test_scaffolds
Cc1noc(CCC(=O)N(C)CCOc2cccc(Cl)c2)n1,test_scaffolds
Cc1noc(CCC(=O)N(C)CCOc2ccccc2F)n1,test_scaffolds
Cc1noc(CCC(=O)N(C)CCOc2ccccc2C)n1,test_scaffolds
CCOc1ccc(C(C)NC(=O)C2CCCN2C(=O)C2CC2)cc1,test_scaffolds
Cc1noc(CCC(=O)N(Cc2ccccc2)C2CC2)n1,test_scaffolds
Cc1noc(CCC(=O)Nc2ccc3nc(C)oc3c2)n1,test_scaffolds
CN(Cc1ccc(F)c(F)c1)C(=O)C1CCCN1C(=O)C1CC1,test_scaffolds
O=C(Nc1cccc(NC(=O)C2CCCN2C(=O)C2CC2)c1)C1CC1,test_scaffolds
COc1ccc(CNC(=O)C2CCCN2C(=O)C2CC2)c(OC)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)C2CCCN2C(=O)C2CC2)cc1,test_scaffolds
CC(C)(C)c1ccc(CNC(=O)C2CCCN2C(=O)C2CC2)cc1,test_scaffolds
Cc1noc(CCC(=O)N(Cc2ccc(Cl)cc2)C2CC2)n1,test_scaffolds
Cc1noc(CCC(=O)N(Cc2ccc(F)cc2F)C2CC2)n1,test_scaffolds
CCc1ccc(CN(C(=O)CCc2nc(C)no2)C2CC2)cc1,test_scaffolds
CC1CCC(N(C(=O)CSc2ccncc2)C2CC2)CC1,test_scaffolds
O=C(NCc1ccc2ccccc2c1)C1CCCN1C(=O)C1CC1,test_scaffolds
CC(NC(=O)C1CCCN1C(=O)C1CC1)c1ccc(C#N)cc1,test_scaffolds
CCN(Cc1cccc(Cl)c1)C(=O)C1CCCN1C(=O)C1CC1,test_scaffolds
CCN(Cc1ccccc1Cl)C(=O)C1CCCN1C(=O)C1CC1,test_scaffolds
COCc1ccccc1CNC(=O)C1CCCN1C(=O)C1CC1,test_scaffolds
CC(C)CCN(C)C(=O)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
COc1cccc2c1N(C(=O)Cn1nc3ccccn3c1=O)CCC2,test_scaffolds
COC(=O)c1ccc(CN(C)C(=O)C2CCCN2C(=O)C2CC2)cc1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)NC1CC2CC1C1CCCC21,test_scaffolds
COC1CCC(N(C)C(=O)CC(C)C(=O)c2cccc(F)c2)CC1,test_scaffolds
CC1CCc2ccccc2N1CCC(=O)NC1(C#N)CCOCC1,test_scaffolds
CC(=O)c1ccccc1C(=O)NCc1cccc(-n2ccnc2)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(CNc2ncccn2)CC1,test_scaffolds
Cc1noc(CCC(=O)NC(C)c2cc(C)sc2C)n1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(Nc2ccc3nncn3n2)C1,test_scaffolds
Nc1ccccc1Oc1nc2ccccc2n2cnnc12,test_scaffolds
Nc1cccc(Oc2nc3ccccc3n3cnnc23)c1,test_scaffolds
Cc1cc(=O)c(C(=O)N(C2CC2)C(C)C2CC2)nn1-c1ccccc1,test_scaffolds
CCN(CC)C(=O)C(C)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
O=C1CN(S(=O)(=O)NC2CCCCC2)CCN1,test_scaffolds
Cc1cnc(COc2cc(CO)cc3occc23)o1,test_scaffolds
Brc1ccc(-n2nnc3ccccc32)cc1,test_scaffolds
CC(=O)Nc1ccc(-n2nnc3ccccc32)cc1,test_scaffolds
CC(=O)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CCc1nc(COC(=O)c2cccc(CN3CCCC3=O)c2)cs1,test_scaffolds
CCc1nc(COC(=O)C2CCCN(C(N)=O)C2)cs1,test_scaffolds
CCc1nc(COC(=O)c2cc(-c3ccccc3)on2)cs1,test_scaffolds
CCc1nc(CN2CCc3sccc3C2)cs1,test_scaffolds
C#CCOc1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
CCCn1nc(C(=O)N2CCCCC2C(=O)OC)ccc1=O,test_scaffolds
COC(=O)C1CCCCN1C(=O)C(C)Oc1ccc(Cl)cc1,test_scaffolds
CN(Cc1ncnn1C)C(=O)NCc1ncc(-c2ccccc2)o1,test_scaffolds
Cn1nccc1CNC(=O)CSc1cccc(C(F)(F)F)c1,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)NCc1ccnn1C,test_scaffolds
Cc1cc(C(=O)NCc2ccnn2C)c(C)n1C1CC1,test_scaffolds
COCCOc1ccc(NC(=O)c2c(C)[nH]c3ccccc23)cn1,test_scaffolds
O=C(CCC1CC1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,test_scaffolds
CCc1noc(C(C)Sc2nc(-c3cccs3)n[nH]2)n1,test_scaffolds
NC(=O)c1cccc(COC(=O)c2ccc(C(F)(F)F)nc2)c1,test_scaffolds
O=C(c1ccc2ncccc2c1)N1CCC2(CC1)OCCO2,test_scaffolds
Cc1cc(NC(=O)c2cccc(NC(=O)c3cccnc3)c2)ccn1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N2CCCC2C(N)=O)c1C,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCc2cccc(F)c21,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(O)c(Cl)c1,test_scaffolds
Cc1ccc(OCC(=O)Nc2nnc(C(F)(F)F)s2)cc1,test_scaffolds
CC1CN(C(=O)C2CCCN2C(=O)Nc2ccccc2)CC(C)O1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1cc(=O)c2ccccc2o1,test_scaffolds
NC(=O)COc1cccc(C(=O)Nc2nnc(C(F)(F)F)s2)c1,test_scaffolds
Cc1ccc(C(O)CSc2nncn2-c2ccccc2)c(C)c1,test_scaffolds
NS(=O)(=O)c1ccc2c(c1)N(C(=O)c1cc3ccccn3c1)CC2,test_scaffolds
O=C(Nc1ccc(-n2ncc3c(=O)[nH]cnc32)cc1)c1ccc(F)cc1,test_scaffolds
COc1ccc(CCC(=O)Nc2cn[nH]c2)cc1OC,test_scaffolds
Cc1sc2ncnc(SCC(=O)Nc3cn[nH]c3)c2c1C,test_scaffolds
O=C(Cc1coc(-c2ccccc2)n1)Nc1cn[nH]c1,test_scaffolds
O=C(CCC(=O)N1CCOCC1)Nc1cn[nH]c1,test_scaffolds
CCn1c(SCC(=O)Nc2cn[nH]c2)nnc1-c1ccco1,test_scaffolds
O=C(Nc1cn[nH]c1)c1ccc(COc2ccccc2)cc1,test_scaffolds
O=C(Nc1cn[nH]c1)C1CC1c1ccc(C(F)(F)F)cc1,test_scaffolds
COc1ccc(C(=O)NCCCC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
O=C(Nc1cn[nH]c1)c1ccccc1OCc1cscn1,test_scaffolds
O=C(COc1ccc(Oc2ccccn2)cc1)Nc1cn[nH]c1,test_scaffolds
COC(=O)c1ccc(C(=O)NC(C)c2cccc3ccccc23)cn1,test_scaffolds
COC(=O)c1ccc(C(=O)NC2CCSc3c(F)cccc32)cn1,test_scaffolds
NC(=O)C1CCCN1C(=O)c1ccc(-c2nc3ccccc3s2)o1,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccc(F)c(NC(C)=O)c2)cc1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)[nH]1,test_scaffolds
CC(C)CNC(=O)C(C)Nc1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CC(Nc1ccc(NC(=O)NC2CC2)cc1)C(=O)N(C(C)C)C(C)C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)COc1ccc(Oc2ccccn2)cc1,test_scaffolds
OC(CNCc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)N(Cc1ccncc1)C1CC1,test_scaffolds
CC(NC(=O)c1ccc[nH]1)c1ccc(OC(F)(F)F)cc1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1ccc(F)c(F)c1F,test_scaffolds
CC(C)Cc1noc(CN2CCCSc3ccccc32)n1,test_scaffolds
CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
COC(=O)CN1CCN(C(C)C(=O)Nc2cccc(F)c2)CC1,test_scaffolds
O=C(CN1CCCc2cccc(F)c21)NC1CCOc2ccccc21,test_scaffolds
CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC,test_scaffolds
COCC(=O)N(C)C(C)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CN(C)c1ccc(NC(=O)C2(c3cccc(F)c3)CCC2)cn1,test_scaffolds
Cc1nc(C2(NC(=O)C(C)NC(=O)c3ccccc3)CCCC2)no1,test_scaffolds
Cc1nc(C2(NC(=O)CNC(=O)c3ccccc3)CCCC2)no1,test_scaffolds
Cc1nc(C)c(CCC(=O)NC2(c3noc(C)n3)CCCC2)c(=O)[nH]1,test_scaffolds
O=C(CC1CCCCC1)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
CC(=O)N1CCC(C(=O)N2CCCc3cccc(F)c32)CC1,test_scaffolds
Cc1ccc(C)n1-c1sccc1C(=O)Nc1cnn(C)c1,test_scaffolds
CNc1snc(C)c1C(=O)Nc1cnn(C)c1,test_scaffolds
Cn1cc(NC(=O)Cc2csc(-c3cccnc3)n2)cn1,test_scaffolds
O=C(NC1CCCc2c1cnn2Cc1ccccc1)c1ccc[nH]1,test_scaffolds
CCCOc1ccc(CNC(=O)c2ccc[nH]2)cc1OC,test_scaffolds
COc1cc(C(C)NC(=O)c2cccn2C)ccc1OCC(C)C,test_scaffolds
Cc1noc(CN(Cc2nc(C)no2)C(C)C)n1,test_scaffolds
Cc1cc(CN(Cc2cc(C)on2)c2ccccc2)no1,test_scaffolds
Cc1n[nH]c(SCCC(=O)Nc2cccc3ccccc23)n1,test_scaffolds
CC(Sc1nc(N)c(C#N)cc1C#N)C(=O)c1ccc2c(c1)CCC2,test_scaffolds
Cc1cccc2nc(CSc3nc(N)c(C#N)cc3C#N)cn12,test_scaffolds
CCCc1nc(CSc2nc(N)c(C#N)cc2C#N)cs1,test_scaffolds
COC(=O)c1c(SCc2cccnc2)nc(=O)[nH]c1C,test_scaffolds
CCOC(=O)Nc1nnc(SCc2csc(C)n2)s1,test_scaffolds
Cc1nc(SCC(=O)c2cnc(N3CCCCC3)s2)oc1C,test_scaffolds
Cc1ccc(OC(=O)Cn2cc(Br)ccc2=O)cc1,test_scaffolds
O=C(Cn1cc(Br)ccc1=O)Oc1ccccc1,test_scaffolds
O=C(Cn1cc(Br)ccc1=O)Oc1ccc(Cl)cc1,test_scaffolds
Cc1cccc(C)c1OC(=O)Cn1cc(Br)ccc1=O,test_scaffolds
O=C(Cn1cc(Br)ccc1=O)Oc1cccc(Cl)c1,test_scaffolds
O=C(Cn1cc(Br)ccc1=O)Oc1cccc(F)c1,test_scaffolds
O=C(CCn1ccccc1=O)N1CCN(c2ccccc2F)CC1,test_scaffolds
COc1ccc(OC(=O)Cn2cc(Br)ccc2=O)cc1,test_scaffolds
O=C(CCn1ccccc1=O)N1CCN(c2cccc(Cl)c2)CC1,test_scaffolds
Cc1cc(C)cc(OC(=O)Cn2cc(Br)ccc2=O)c1,test_scaffolds
CCc1ccc(OC(=O)Cn2cc(Br)ccc2=O)cc1,test_scaffolds
Cc1cccc(OC(=O)Cn2cc(Br)ccc2=O)c1C,test_scaffolds
CN(C(=O)CCn1ccccc1=O)c1ccc2ccccc2c1,test_scaffolds
Cn1ccsc1=NC(=O)CCn1ccccc1=O,test_scaffolds
O=C(CCn1ccccc1=O)NCc1nnc2n1CCCCC2,test_scaffolds
O=C(CCn1ccccc1=O)NCCSc1ccccc1,test_scaffolds
O=C(CCn1ccccc1=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
Cc1cc(CN2CCN(C(=O)CCn3ccccc3=O)CC2)no1,test_scaffolds
O=C(CCn1ccccc1=O)NCC(=O)NCc1ccco1,test_scaffolds
Cc1cccc(N2CCN(C(=O)CCn3ccccc3=O)CC2)c1,test_scaffolds
O=C(CCn1ccccc1=O)NC1CCc2ccccc21,test_scaffolds
CN(C)C(=O)C1CCCN1C(=O)CCn1ccccc1=O,test_scaffolds
Cc1nc(C2(NC(=O)CCn3ccccc3=O)CCCC2)no1,test_scaffolds
CCN(C(=O)CCn1ccccc1=O)C1CCCC1,test_scaffolds
O=C(CCn1ccccc1=O)Nc1cccc(C(=O)N2CCCC2)c1,test_scaffolds
Cc1cc(C(C)NC(=O)CCn2ccccc2=O)c(C)s1,test_scaffolds
CC(C)c1cccc(OCC(=O)Nc2cccc(-n3cnnc3)c2)c1,test_scaffolds
CC(=O)c1ccccc1NC(=O)c1cc(-c2ccccc2F)on1,test_scaffolds
Cc1noc(COC(=O)C2(c3cccc(F)c3)CCC2)n1,test_scaffolds
O=C(CSc1ccc(C(=O)N2CCCC2)cn1)N1CCCCC1,test_scaffolds
CC(=O)c1ccc(NC(=O)N(Cc2ccccc2F)C2CC2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1,test_scaffolds
Cc1ccccc1OCC(O)Cn1cnc2c(cnn2C)c1=O,test_scaffolds
CN(CC(=O)N1CC=C(c2ccc(O)cc2)CC1)C(=O)c1ccco1,test_scaffolds
Cc1cc(NC(=O)CCCOc2ccccc2C)ccn1,test_scaffolds
O=C(c1ccc(O)cc1)C1CCN(C(=O)C2CCOCC2)CC1,test_scaffolds
Cc1nc(CC(=O)NCC(Nc2ccccc2)C(C)C)cs1,test_scaffolds
O=C(Nc1ccc(NC(=O)c2ccc(O)c(Cl)c2)cc1)NC1CC1,test_scaffolds
COc1cc(CNS(=O)(=O)Cc2cccc(C#N)c2)ccn1,test_scaffolds
CCNC(=O)C1CCN(S(=O)(=O)Cc2cccc(C#N)c2)CC1,test_scaffolds
O=C(NC1CCCC(C(F)(F)F)C1)c1cncn1-c1ccccc1,test_scaffolds
Cc1noc(CSc2ccccc2C(=O)NCc2cccnc2)n1,test_scaffolds
Cc1noc(CN(CCc2ccccc2)Cc2nc(C)no2)n1,test_scaffolds
Cc1noc(CN(CCc2ccc(F)cc2)Cc2nc(C)no2)n1,test_scaffolds
Cc1noc(CN(CCc2cccc(F)c2)Cc2nc(C)no2)n1,test_scaffolds
Cc1noc(CN(Cc2nc(C)no2)CC(C)(C)c2ccccc2)n1,test_scaffolds
O=C(NCCCN1CCOCC1)C1CC(=O)N(Cc2ccccn2)C1,test_scaffolds
Cc1cc(C(=O)N2CCCC2C(N)=O)c(C)n1C1CCCCC1,test_scaffolds
CC(NC(=O)Nc1ccccc1)C(=O)N1CCCC1C(N)=O,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)C1CC(=O)N(CC(F)(F)F)C1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)C(C)NC(=O)Nc1ccccc1,test_scaffolds
Cc1cc(CN(C)C(=O)C2CC2c2ccccc2C(F)(F)F)no1,test_scaffolds
Cc1cc(CN(C)C(=O)C2CC2c2ccccc2Cl)no1,test_scaffolds
Cc1cc(CN(C)C(=O)c2ccccc2OCc2noc(C)n2)no1,test_scaffolds
Oc1ccc(C2=CCN(Cc3ccccn3)CC2)cc1,test_scaffolds
COC(=O)CNC(=O)c1ccsc1-n1c(C)ccc1C,test_scaffolds
Cc1ccc(C)c(OCCC(=O)Nc2ccccc2S(C)(=O)=O)c1,test_scaffolds
CC(C)C(Sc1nc2ccccc2s1)C(=O)N1CCOCC1,test_scaffolds
CC(C)C(Sc1n[nH]c(N)n1)C(=O)N1CCCc2ccccc21,test_scaffolds
COc1ccccc1NC(=O)C(Sc1n[nH]c(N)n1)C(C)C,test_scaffolds
Cc1cccc(NC(=O)C(Sc2n[nH]c(N)n2)C(C)C)c1C,test_scaffolds
CC(C)C(Sc1nnnn1C)C(=O)NCc1ccccc1F,test_scaffolds
O=S(=O)(Cc1csc(-c2cccs2)n1)c1ccccc1,test_scaffolds
Cc1ccc(C2CC(C)CCN2C(=O)NCc2nc(C)c(C)o2)o1,test_scaffolds
COc1ccc(S(N)(=O)=O)cc1C(=O)NC(C1CC1)C1CC1,test_scaffolds
CNS(=O)(=O)c1ccc(Cl)c(C(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
O=C(NC(C1CC1)C1CC1)c1ccc(Cl)cc1N1CCCC1=O,test_scaffolds
COc1ccc(-c2n[nH]cc2C(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
Cc1csc(SC(C(=O)N2CCCC(C)C2)C(C)C)n1,test_scaffolds
CCOc1ccc(O)c2c(O)c3c(c(O)c12)C1(OC)C=CC3CC1,test_scaffolds
c1ccc(N2CCN(Cc3nnc(N4CCCC4)o3)CC2)cc1,test_scaffolds
Cc1nn(C)c2sc(C(=O)OCCC(C)C)cc12,test_scaffolds
CCCCOC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
CCCC(=O)Nc1ccc(S(=O)(=O)NCC2CC2)cc1,test_scaffolds
O=C(Nc1ccc(S(=O)(=O)NCC2CC2)cc1)C1CCCCC1,test_scaffolds
N#Cc1c(N2CCOCC2)cc[nH]c1=NS(=O)(=O)c1ccccc1,test_scaffolds
CCc1nc(COC(=O)c2cn(Cc3ccccc3)nn2)cs1,test_scaffolds
Cc1cccc(NC(=O)COC(=O)C2CC(=O)N(C(C)C)C2)c1,test_scaffolds
CCN1CC(C(=O)OCC(=O)Nc2cccc(C)c2)CC1=O,test_scaffolds
CC(C)OCCOC(=O)c1cnc2ccccn2c1=O,test_scaffolds
CC(C)(C)CCOC(=O)c1cnc2ccccn2c1=O,test_scaffolds
Cc1cccc(NC(=O)COC(=O)CN(C)C(=O)c2cccs2)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1,test_scaffolds
CCOC(=O)Cc1csc(-c2ccc(C)o2)n1,test_scaffolds
C#CCOC(=O)Cc1csc(-c2ccc(C)o2)n1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1,test_scaffolds
Cc1csc(=O)n1CCC(=O)Oc1ccc(-n2cnnn2)cc1,test_scaffolds
CC(C)COC(=O)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
CCCOC(=O)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
C#CCOC(=O)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)OCC1CCCO1,test_scaffolds
COCC(C)OC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
Cc1cccc(C(=O)N2CCCC2)c1NC(=O)Cc1cccs1,test_scaffolds
Cc1cccc(C(=O)N2CCCC2)c1NC(=O)c1cnccn1,test_scaffolds
CN(C(=O)CCCSc1ccccc1)c1nccs1,test_scaffolds
COCC(C)OC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
Cc1noc(-c2ccc(C(=O)Nc3cccc4cnccc34)cc2)n1,test_scaffolds
COCC(C)OC(=O)c1csc(-c2ccco2)n1,test_scaffolds
COCC(C)OC(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
Cn1cnnc1-c1ccc(NC(=O)c2ccc(-n3cccn3)cc2)cc1,test_scaffolds
COCC(C)OC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
COCC(C)OC(=O)c1cnc2ccccn2c1=O,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2cc(C)c(C)cc2C)cs1,test_scaffolds
Cc1nc(C)c(CCC(=O)N2CCC(c3ccccc3)CC2)c(=O)[nH]1,test_scaffolds
COCC(C)OC(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
COCC(C)OC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
COCC(C)OC(=O)Cc1c(C)[nH]c2ccnn2c1=O,test_scaffolds
COCC(C)OC(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
CCOC(=O)c1nnsc1NC(=O)c1cccs1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2ccc(SC)cc2)cs1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2cc(C)ccc2OC)cs1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2cccc(F)c2)cs1,test_scaffolds
COC(=O)CCC(=O)N(Cc1ccco1)c1ccc(C)cc1,test_scaffolds
Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)on2)cc1,test_scaffolds
NC(=O)c1ccc(NC(=O)c2sccc2-n2cnnn2)cc1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2sccc2-n2cnnn2)cc1,test_scaffolds
CCc1cccc(CC)c1NC(=O)c1ccc(-n2nc(C)cc2C)nc1,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)c1sccc1-n1cnnn1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc4nc(C)oc4c3)cn2)n1,test_scaffolds
O=C(c1ccc2ccccc2n1)N1CCCC1c1ccc[nH]1,test_scaffolds
CCOC(=O)NCCC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
O=C(CCn1ccccc1=O)NCc1csc(-c2ccccc2)n1,test_scaffolds
CC(=O)c1cccc(NC(=O)CN2CCCS2(=O)=O)c1,test_scaffolds
COC(=O)CCC(=O)Nc1ccccc1-c1cccs1,test_scaffolds
Cc1nc(C)c(C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)s1,test_scaffolds
O=C1CCC(C(=O)Nc2ccccc2N2CCCCCC2)N1,test_scaffolds
CC(C)NC(=O)Nc1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
O=C(CCn1ccccc1=O)NCCCN1CCOCC1,test_scaffolds
CCOC(=O)NCCC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
O=C(OCCOc1ccccc1F)c1sccc1-n1cnnn1,test_scaffolds
CCOc1ccccc1NC(=O)NCC(O)c1ccc(Cl)cc1,test_scaffolds
O=C(NCC(=O)N1CCc2ccccc21)NCc1cccs1,test_scaffolds
CCN(CC)C(=O)N1CCN(C(=O)c2ccncc2Cl)CC1,test_scaffolds
O=C(NCC(O)c1ccco1)Nc1ccc2c(c1)OCO2,test_scaffolds
CCOC(=O)c1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
Cn1nnnc1-c1cccc(NC(=O)CSc2nncs2)c1,test_scaffolds
Cc1ccc(C(C)NS(=O)(=O)CCc2ccccc2)o1,test_scaffolds
CC1(C(=O)N(CCC(N)=O)Cc2ccccc2)CC1(Cl)Cl,test_scaffolds
O=C(NCc1nnc2ccccn12)c1ccc(N2CCNC2=O)cc1,test_scaffolds
N#Cc1ccc(N2CCC(Sc3nnnn3C3CC3)C2=O)cc1,test_scaffolds
CC(C(=O)NC1CC1)N1CCN(C(=O)Nc2cccnc2)CC1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(-c3ccccc3N)n2)cc1,test_scaffolds
CC(C)(C)NC(=O)CNCc1cccc2cccnc12,test_scaffolds
CN(C)C(=O)N1CCN(Cc2ccc(F)c(F)c2)CC1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)CN2CCOC(C)(C)C2)c1,test_scaffolds
CC1(C)CN(CC(=O)Nc2ccccc2OC(F)F)CCO1,test_scaffolds
COc1cccc(-c2noc(CN3CCOC(C)(C)C3)n2)c1,test_scaffolds
CCOc1ccc(OCC(O)CN2CCOC(C)(C)C2)cc1,test_scaffolds
CC(=O)c1ccc(OCC(O)CN2CCOC(C)(C)C2)cc1,test_scaffolds
CSc1ccc(NC(=O)C(C)N2CCOC(C)(C)C2)cc1,test_scaffolds
Cc1cc(C)cc(NC(=O)C(C)N2CCOC(C)(C)C2)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCOC(C)(C)C2)c(F)c1,test_scaffolds
Cc1ccc(F)cc1NC(=O)C(C)N1CCOC(C)(C)C1,test_scaffolds
COc1ccc(-c2noc(CN3CCOC(C)(C)C3)n2)c(OC)c1,test_scaffolds
CC(C(=O)Nc1ccccc1OC(F)F)N1CCOC(C)(C)C1,test_scaffolds
CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCOC(C)(C)C1,test_scaffolds
CCN(C(=O)CN1CCOC(C)(C)C1)c1ccccc1,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCOC(C)(C)C2)cc1C,test_scaffolds
Cc1oc(-c2cccs2)nc1CN1CCOC(C)(C)C1,test_scaffolds
Cc1ccc(C)c(OCC(O)CN2CCOC(C)(C)C2)c1C,test_scaffolds
CC1(C)CN(CC(O)COCC2CCCO2)CCO1,test_scaffolds
COC(=O)c1ccc2c(=O)[nH]c(-c3ccc(NC(C)=O)cc3)nc2c1,test_scaffolds
CC(=O)c1ccc(OC(=O)Cn2cccc(C(F)(F)F)c2=O)cc1,test_scaffolds
O=C(Cn1cccc(C(F)(F)F)c1=O)Oc1ccccc1Cl,test_scaffolds
O=C(Cn1cccc(C(F)(F)F)c1=O)Oc1ccc(Cl)cc1,test_scaffolds
Cc1ccc(OC(=O)Cn2cccc(C(F)(F)F)c2=O)cc1,test_scaffolds
Cc1ccccc1OC(=O)Cn1cccc(C(F)(F)F)c1=O,test_scaffolds
O=C(Cn1cccc(C(F)(F)F)c1=O)Oc1ccccc1,test_scaffolds
COc1ccc(OC(=O)Cn2cccc(C(F)(F)F)c2=O)cc1,test_scaffolds
CCN1CCOC(C(=O)N2CCc3cc(F)ccc3C2C)C1,test_scaffolds
Cc1ccc(C)c(OC(=O)Cn2cccc(C(F)(F)F)c2=O)c1,test_scaffolds
Cc1ccc(OC(=O)Cn2cccc(C(F)(F)F)c2=O)cc1C,test_scaffolds
CCc1nc(CNC(c2ccccc2)c2ccccn2)cs1,test_scaffolds
CC(C)C(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1,test_scaffolds
Cc1cc(OC(=O)Cn2cccc(C(F)(F)F)c2=O)ccc1Cl,test_scaffolds
CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)N1CCOCC1,test_scaffolds
CCc1ccc(OC(=O)Cn2cccc(C(F)(F)F)c2=O)cc1,test_scaffolds
O=C(Cn1cccc(C(F)(F)F)c1=O)OCC1CCCCO1,test_scaffolds
CCn1c2ccccc2c2cc(NC3CC(C)OC3=O)ccc21,test_scaffolds
Cc1ccc(Cl)c(OC(=O)Cn2cccc(C(F)(F)F)c2=O)c1,test_scaffolds
Cc1cccc(OC(=O)Cn2cccc(C(F)(F)F)c2=O)c1C,test_scaffolds
CCc1nc(CNC(c2ccccc2)c2ccncc2)cs1,test_scaffolds
COc1cc(C)ccc1OC(=O)Cn1cccc(C(F)(F)F)c1=O,test_scaffolds
Cc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)cc1F,test_scaffolds
Cc1n[nH]c(SCCC(=O)N2CCc3c(Cl)cccc3C2)n1,test_scaffolds
CC1CC(N2CCC(c3nnc4ccccn34)CC2)C(=O)O1,test_scaffolds
Cc1ccc(OC(=O)Cn2cccc(C(F)(F)F)c2=O)c(C)c1,test_scaffolds
CCN(CC)C(=O)CN1CCN(C(=O)NCC2CC2)CC1,test_scaffolds
COc1ccc(CN(C)C(=O)c2ccn(-c3ccccc3)n2)cc1,test_scaffolds
Cc1cc(NC(=O)c2ccn(-c3ccccc3)n2)ccn1,test_scaffolds
Cc1cc(NC(=O)c2cc3cc(Br)ccc3o2)ccn1,test_scaffolds
Cc1cc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)ccn1,test_scaffolds
O=C(NCC(=O)N1CCC(C(=O)N2CCCC2)CC1)C1CCCC1,test_scaffolds
Cc1nc2ccc(NC(=O)Cn3ccc(=O)n(C)c3=O)cc2s1,test_scaffolds
COc1cccc2cc(C(=O)Nc3ccc4c(c3)NC(=O)CO4)oc12,test_scaffolds
Cc1ccc(Cn2nccc2NC(=O)c2ccn(-c3ccccc3)n2)o1,test_scaffolds
Cc1nc2ccc(NC(=O)c3ccn(-c4ccccc4F)n3)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)c3ccn(-c4ccccc4)n3)cc2o1,test_scaffolds
Cn1c(=O)ccn(CC(=O)NCc2ccc(C(C)(C)C)cc2)c1=O,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)c1ccn(-c2ccccc2F)n1,test_scaffolds
O=C(NCCc1nccn1Cc1ccccc1)c1ccc[nH]1,test_scaffolds
CCCCN(Cc1ccccc1F)C(=O)Cn1ccc(=O)n(C)c1=O,test_scaffolds
Cc1ccc(CNC(=O)NCC(=O)Nc2cccc3cn[nH]c23)cc1,test_scaffolds
Cc1cc(CN(C)C(=O)Cn2nc3n(c2=O)CCCCC3)no1,test_scaffolds
CC(=O)c1c(C)nc(C)nc1SCCc1ccccc1,test_scaffolds
COc1cccc2cc(C(=O)N=c3[nH]nc4ccccn34)oc12,test_scaffolds
CC(=O)c1c(C)nc(C)nc1SCc1ccc(-n2cccn2)cc1,test_scaffolds
Cc1nc(CSc2nnc(-c3sc(C)nc3C)o2)no1,test_scaffolds
Cn1cnnc1-c1cccc(NC(=O)c2ccc[nH]2)c1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)c3cc(F)ccc3C)cn2)n1,test_scaffolds
CCS(=O)(=O)NCCNC(=O)c1ccnc2ccccc12,test_scaffolds
O=C(c1ccccc1-n1cnnn1)N1CCOC(c2ccccc2)C1,test_scaffolds
Cc1noc(C(C)OC(=O)CSc2ccccc2Cl)n1,test_scaffolds
Cc1noc(C(C)OC(=O)CSc2ccccc2F)n1,test_scaffolds
Cc1noc(C(C)OC(=O)CSc2cccc(C(F)(F)F)c2)n1,test_scaffolds
CC(Oc1ccc(F)cc1Cl)C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)C(C)Oc2ccc(F)cc2Cl)CC1,test_scaffolds
CC(Oc1ccc(F)cc1Cl)C(=O)N1CCCC(C(N)=O)C1,test_scaffolds
CCCc1noc(CSc2nnc(C)n2N)n1,test_scaffolds
Cc1cc(CSc2nnc(C)c(=O)n2N)no1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)c2ccnc3ccccc23)c1,test_scaffolds
O=C(CCSc1ccc2c(c1)OCCO2)N1CCc2ccccc21,test_scaffolds
COc1ccc2c(CC(=O)OC(C)c3nc(C)no3)coc2c1,test_scaffolds
CCOC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
Cc1noc(C(C)OC(=O)Cc2csc(-c3cccc(F)c3)n2)n1,test_scaffolds
CCOC(=O)c1ccccc1SCC1CCCO1,test_scaffolds
CCCCOC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1,test_scaffolds
CC(C)C(Sc1nnnn1C(C)(C)C)C(=O)N1CCOCC1,test_scaffolds
CC(C)Cn1nnnc1SC(C(=O)N1CCOCC1)C(C)C,test_scaffolds
CCCOC(=O)C1CCCN(S(=O)(=O)c2c(C)noc2C)C1,test_scaffolds
CCOC(=O)c1ccccc1OCc1noc(C)n1,test_scaffolds
Cc1nc(COc2ccccc2C(=O)OCC(C)C)no1,test_scaffolds
C#CCOC(=O)c1ccccc1OCc1noc(C)n1,test_scaffolds
CC=CCOC(=O)c1ccccc1OCc1noc(C)n1,test_scaffolds
CN(C)C(=O)N1CCN(C(=O)CC2C=CCC2)CC1,test_scaffolds
COc1cc(C(C)NC(=O)c2ccc[nH]2)ccc1OC(C)C,test_scaffolds
CCc1n[nH]c(SC(C(=O)N2CCc3ccccc3C2)C(C)C)n1,test_scaffolds
O=C(OCC1CCCO1)c1ccccc1OCc1cscn1,test_scaffolds
COc1ccc(C(O)CNC(=O)c2cc3cccc(OC)c3o2)cc1,test_scaffolds
CCCc1cc(C(=O)OCC2CCCCO2)[nH]n1,test_scaffolds
Nn1c(COc2ccccc2)nnc1SCc1cccnc1,test_scaffolds
O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccon1,test_scaffolds
COC(=O)c1cc(C)ccc1OCC(=O)N1CCCCC1,test_scaffolds
COC(=O)c1cc(C)ccc1OCC(=O)N1CCC(C)CC1,test_scaffolds
COc1ccc(CNC(=O)c2ccc[nH]2)cc1OC(F)F,test_scaffolds
CNS(=O)(=O)c1cccc(CNC(=O)c2cccn2C)c1,test_scaffolds
Cc1cc(C(C)(O)CNC(=O)NCc2cccc(N(C)C)c2)c(C)o1,test_scaffolds
Cc1nc(CNC(=O)NCc2cccc(N(C)C)c2)sc1C,test_scaffolds
CCc1cnc(CNC(=O)NCc2cccc(N(C)C)c2)s1,test_scaffolds
Cc1ccccc1-c1csc(NC(=O)CCOC(C)C)n1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2ccccc2C)cs1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2c(F)cccc2F)cs1,test_scaffolds
Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCOC(C)(C)C1,test_scaffolds
O=C(Nc1ccc(-c2nnnn2C2CC2)cc1)c1cccnc1,test_scaffolds
CC(C)C(=O)N1CCC(C(=O)N2CCOC(C)(C)C2)CC1,test_scaffolds
Cc1ccccc1OCCCC(=O)N1CCOC(C)(C)C1,test_scaffolds
CC(=O)c1ccc(OCCCC(=O)N2CCOC(C)(C)C2)cc1,test_scaffolds
CC1(C)CN(C(=O)C2CCN(S(C)(=O)=O)CC2)CCO1,test_scaffolds
O=C(Cn1cnnn1)Nc1ccc(-c2nnnn2C2CC2)cc1,test_scaffolds
CC1(C)CN(C(=O)c2occc2COc2ccccc2)CCO1,test_scaffolds
Cc1nc(C)c(C(=O)Nc2ccc(-c3nnnn3C3CC3)cc2)s1,test_scaffolds
COc1ccc(C(C)N(C)C(=O)C2CCCN(C(N)=O)C2)cc1,test_scaffolds
Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCOC(C)(C)C1,test_scaffolds
CC1(C)CN(C(=O)COC(c2ccccc2)c2ccccc2)CCO1,test_scaffolds
Cc1cccc(OCCCC(=O)N2CCOC(C)(C)C2)c1,test_scaffolds
CC1(C)CN(C(=O)CCCOc2ccccc2)CCO1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N2CCOC(C)(C)C2)c1C,test_scaffolds
Cc1nc(CC(=O)N2CCOC(C)(C)C2)cs1,test_scaffolds
O=C(NCCOCC(F)(F)F)c1occc1-c1ccccc1,test_scaffolds
O=C(NCc1ccccc1)C1CCCCN1C(=O)c1ccccc1,test_scaffolds
Cc1nc2ccc(NC(=O)c3cncc(Br)c3)cc2o1,test_scaffolds
CCOc1ncccc1C(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
Cc1nc2ccc(NC(=O)CSc3ccccc3)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)CSc3ccc(F)cc3)cc2o1,test_scaffolds
CC(=O)NC(C(=O)Nc1ccc2nc(C)oc2c1)C(C)C,test_scaffolds
Cc1nc2ccc(NC(=O)c3csc(-c4ccsc4)n3)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)c3occc3C)cc2o1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc3nc(C)oc3c2)cn1,test_scaffolds
CN(Cc1ccccc1)C(=O)C1CCCCN1C(=O)c1ccccc1,test_scaffolds
COc1ccc(NC(=O)C2CCCCN2C(=O)c2ccccc2)cn1,test_scaffolds
Cc1nc2ccc(NC(=O)c3c(C)oc(C)c3C)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)Cc3c(C)nn(C)c3C)cc2o1,test_scaffolds
COCCOc1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
N#Cc1cccc(C(=O)N2CCN(c3ncnc4sccc34)CC2)c1,test_scaffolds
Cc1ccccc1C(=O)N1CCN(c2ncnc3sccc23)CC1,test_scaffolds
Cc1cccc(C(=O)N2CCN(c3ncnc4sccc34)CC2)c1,test_scaffolds
O=C(NCCc1cccc2ccccc12)c1cnccn1,test_scaffolds
COc1ccccc1-c1csc(NC(=O)C(C)NC(C)=O)n1,test_scaffolds
CN1CC(C(=O)NCc2cccnc2OC2CCCC2)CC1=O,test_scaffolds
O=C(NCc1cccc(CN2CCCC2=O)c1)c1ccsc1,test_scaffolds
O=C(NCc1cccc(CN2CCCC2=O)c1)c1cccs1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3nc(C)oc3c2)c(C)o1,test_scaffolds
Cc1nc2ccc(NC(=O)Cn3ccccc3=O)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)c3ccc(C(F)(F)F)nc3)cc2o1,test_scaffolds
O=C(CN1CCN(c2ncnc3sccc23)CC1)NC1CCCC1,test_scaffolds
O=C(OC1CCCC1)c1csc(-c2ccco2)n1,test_scaffolds
O=C(c1ccc[nH]1)N1CCC(COc2ccccn2)CC1,test_scaffolds
COCCOc1ccc(CNC(=O)c2ccc[nH]2)cc1,test_scaffolds
CC(Cn1cncn1)NC(=O)NCc1ccc(-c2cccnc2)cc1,test_scaffolds
O=C(CCc1nc(-c2ccco2)no1)NCC(=O)NC1CC1,test_scaffolds
CC(Cn1cncn1)NC(=O)N1CCCC(C)(C)CC1,test_scaffolds
CCCc1nc(CSc2ncnc3nc[nH]c23)cs1,test_scaffolds
COc1ccc(-c2nc(CSc3ncnc4nc[nH]c34)no2)cc1,test_scaffolds
Cc1nc(-c2ccccc2)sc1CSc1ncnc2nc[nH]c12,test_scaffolds
CC1CCC(NC(=O)CSc2ncnc3nc[nH]c23)CC1,test_scaffolds
O=C(CSc1ncnc2nc[nH]c12)NCC1(c2ccccc2)CC1,test_scaffolds
CC(C)N(CC(N)=O)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
CCC(C)C(NC(=O)c1csc(-c2ccco2)n1)C(N)=O,test_scaffolds
CCOC(=O)c1cn(Cc2ccccn2)c2nc(C)ccc2c1=O,test_scaffolds
COc1ccc(C(=O)Cn2cc(-c3ccccc3)cn2)cc1OC,test_scaffolds
Cc1ccc2ncc(C(=O)C(C#N)c3ccccn3)c(=O)n2c1,test_scaffolds
N#CC(C(=O)Cn1nc2n(c1=O)CCCCC2)c1ccccn1,test_scaffolds
N#CC(C(=O)CCc1ncc(-c2ccccc2F)o1)c1ccccn1,test_scaffolds
N#CC(C(=O)C1CC1c1ccccc1C(F)(F)F)c1ccccn1,test_scaffolds
N#CC(C(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccn1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)C(C#N)c1ccccn1,test_scaffolds
Cc1nc(CC(=O)NCCNS(=O)(=O)c2ccccc2)cs1,test_scaffolds
O=C(Cn1ccccc1=O)NCCNS(=O)(=O)c1ccccc1,test_scaffolds
N#CC(C(=O)CCC(=O)c1ccccc1)c1ccccn1,test_scaffolds
N#CC(C(=O)c1cnn(-c2ccccc2)c1)c1nc2ccccc2[nH]1,test_scaffolds
O=C(Nc1n[nH]c(-c2ccco2)n1)c1cccnc1,test_scaffolds
O=C(CCCc1c[nH]c2ccccc12)Nc1n[nH]c(-c2ccco2)n1,test_scaffolds
O=C(CCC1CCCC1)Nc1nc(-c2ccco2)n[nH]1,test_scaffolds
CC(Sc1ccccc1)C(=O)C(C#N)c1nnc2n1CCCCC2,test_scaffolds
CC(C)OCCC(=O)C(C#N)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2ccn(-c3ccccc3F)n2)n1,test_scaffolds
O=C(CCCNC(=O)c1ccccc1)Nc1n[nH]c(-c2ccco2)n1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2ccn(-c3ccccc3)n2)n1,test_scaffolds
COc1cccc2cc(C(=O)C(C#N)c3nc(C)cs3)oc12,test_scaffolds
O=C(Nc1n[nH]c(-c2ccco2)n1)c1cc2ccccc2s1,test_scaffolds
O=C(Nc1n[nH]c(-c2ccco2)n1)c1csc(-c2ccccc2)n1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cccc(NC(C)=O)c1C,test_scaffolds
Cc1csc(C(C#N)C(=O)CCCSc2ccccc2)n1,test_scaffolds
COc1ccc2oc(C(=O)C(C#N)c3nc(C)cs3)c(C)c2c1,test_scaffolds
CCN(C(=O)CCOc1ccccc1OC)c1ccccc1C,test_scaffolds
CN(CCc1ccccn1)C(=O)Nc1cc(-n2cccc2)ccc1F,test_scaffolds
CN(CC1CCC1)C(=O)Nc1cc(-n2cccc2)ccc1F,test_scaffolds
CC(c1ccncc1)N(C)C(=O)Nc1cc(-n2cccc2)ccc1F,test_scaffolds
CN(CC1CC1)C(=O)Nc1cc(-n2cccc2)ccc1F,test_scaffolds
Cn1cc(CCCNC(=O)Nc2cc(-n3cccc3)ccc2F)cn1,test_scaffolds
CC(NC(=O)Nc1cc(-n2cccc2)ccc1F)c1ccncc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCOc2cc(C)ccc2C)c1C,test_scaffolds
O=C(NCc1ccncc1)Nc1cc(-n2cccc2)ccc1F,test_scaffolds
CN(Cc1ccncc1)C(=O)Nc1cc(-n2cccc2)ccc1F,test_scaffolds
NS(=O)(=O)Nc1cccc(NC(=O)c2ccnc3ccccc23)c1,test_scaffolds
Cc1cc(NC(=O)c2cc(C)n(C3CC3)c2C)n(Cc2ccccc2)n1,test_scaffolds
CNS(=O)(=O)c1ccc(NC(=O)c2cccc3cn[nH]c23)cc1,test_scaffolds
NS(=O)(=O)Cc1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
Cc1nc(SCc2nc(-c3ccco3)no2)c2ccccc2n1,test_scaffolds
Cc1nc(SCc2nnnn2C2CC2)c2ccccc2n1,test_scaffolds
CC(c1ccc(S(C)(=O)=O)cc1)N(C)CC1CCCO1,test_scaffolds
COc1ccc(-c2nc(COC(=O)c3ccccn3)no2)cc1,test_scaffolds
c1coc(-c2noc(Cn3nnc(-c4cccs4)n3)n2)c1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(Cl)cc2OCC(F)(F)F)cn1,test_scaffolds
O=C(Nc1ccc(Cl)cc1OCC(F)(F)F)NC1CC1,test_scaffolds
CC(C)n1nc(-c2ccccc2)cc1NC(=O)N1CCCC(CO)C1,test_scaffolds
Cc1cccn2cc(CSc3nc(N)c(C#N)cc3C#N)nc12,test_scaffolds
CCOCC1CCCN(C(=O)NCC2CCCO2)C1,test_scaffolds
COCCNC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
O=C(NCc1ccccn1)N(CCc1cccc(F)c1)C1CC1,test_scaffolds
COc1ccc2c(c1)OCCC2NC(=O)C(C)Cc1c(C)n[nH]c1C,test_scaffolds
N#CCCCSc1nc2c(cc1C#N)CCCC2,test_scaffolds
Cc1c(COC(C)C)cccc1NC(=O)c1nccn2ccnc12,test_scaffolds
COc1ccc(-c2nc(COC(=O)c3cccc(C)n3)no2)cc1,test_scaffolds
Cc1cc(CNC(=O)c2cc3c([nH]c2=O)CCCC3=O)ccc1F,test_scaffolds
Cc1ccc(C(=O)CSc2nncc3ccccc23)s1,test_scaffolds
CCCCOC(=O)c1csc(-c2ccco2)n1,test_scaffolds
COCCOC(=O)c1csc(-c2ccco2)n1,test_scaffolds
CCOCCCNC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
CC(=O)NCCNC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
CC(NC(=O)NC1(c2ccccc2)CCCC1)c1ccncc1,test_scaffolds
O=C(NC1CC1c1cccc(F)c1F)C(O)c1ccccc1,test_scaffolds
CN(C(=O)c1ccsc1)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
CN(C(=O)c1cnccn1)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
O=C(NCCNS(=O)(=O)c1ccccc1)NC1CC1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCCc2ccc(F)cc2)c1C,test_scaffolds
O=C(NCCNC(=O)c1ccco1)NC1(c2ccccc2)CCCC1,test_scaffolds
COc1cccc(C(O)CSc2nncn2-c2ccccc2)c1,test_scaffolds
CCCCNS(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
C=CCNS(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
CC1CCCCC1NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1,test_scaffolds
O=c1c2ccccc2nc(SCCOCCO)n1C1CC1,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)Nc1ccccc1F,test_scaffolds
Cc1ccc(CNC(=O)N2CCN(C(C)C(=O)NC3CC3)CC2)cc1,test_scaffolds
CCc1cccc2c1N(C(=O)C1CCN(C(=O)N(C)C)CC1)CCC2,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)NCCc2cccs2)CC1,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)NCCc1cccc(F)c1,test_scaffolds
CC1Oc2ccccc2N(CCC(=O)Nc2cccn(C)c2=O)C1=O,test_scaffolds
Cc1cccc2c(=O)n(CCC(=O)Nc3cccn(C)c3=O)cnc12,test_scaffolds
Cn1cccc(NC(=O)c2ccc3ccccc3c2)c1=O,test_scaffolds
Cc1c(C(=O)Nc2cccn(C)c2=O)oc2ccccc12,test_scaffolds
Cn1cccc(NC(=O)CCC2Cc3ccccc3NC2=O)c1=O,test_scaffolds
Cc1cc(NC(=O)c2cc(-c3ccco3)nc3onc(C)c23)ccn1,test_scaffolds
Cc1c(C(=O)Nc2cccn(C)c2=O)oc2c(Cl)cccc12,test_scaffolds
Cn1cccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)c1=O,test_scaffolds
O=C(Nc1ccc(N2CCNC2=O)cc1)c1cc(C2CC2)on1,test_scaffolds
Cn1cccc(NC(=O)Cn2cc(Br)ccc2=O)c1=O,test_scaffolds
NC(=O)c1ccsc1NC(=O)CCn1nnc(-c2ccccc2)n1,test_scaffolds
CCCCn1nc(C(=O)Nc2cccn(C)c2=O)ccc1=O,test_scaffolds
CCC(C)C(NC(=O)c1ccccc1)C(=O)Nc1cccn(C)c1=O,test_scaffolds
Cn1cccc(NC(=O)c2cc(C3CC3)n(C(C)(C)C)n2)c1=O,test_scaffolds
CSc1ncc(C(=O)Nc2cccn(C)c2=O)n1-c1ccccc1,test_scaffolds
Cn1cccc(NC(=O)CCNC(=O)c2ccsc2)c1=O,test_scaffolds
Cn1cccc(NC(=O)C2CCN(c3ccc(Cl)cn3)CC2)c1=O,test_scaffolds
COc1ccc(C2(C(=O)Nc3cccn(C)c3=O)CCCCC2)cc1,test_scaffolds
Cn1cccc(NC(=O)c2ccc(Oc3ccccc3)cc2)c1=O,test_scaffolds
COc1ccc2oc(C(=O)Nc3cccn(C)c3=O)c(C)c2c1,test_scaffolds
Cn1cccc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)c1=O,test_scaffolds
Cn1cccc(NC(=O)CCn2cnc3ccccc3c2=O)c1=O,test_scaffolds
Cn1cccc(NC(=O)Cn2nc3n(c2=O)CCCCC3)c1=O,test_scaffolds
Cn1cccc(NC(=O)c2csc(-c3ccco3)n2)c1=O,test_scaffolds
Cc1ccccc1C(=O)NC(C(=O)Nc1cccn(C)c1=O)C(C)C,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)Nc1cccn(C)c1=O,test_scaffolds
CCc1nc(CC(=O)Nc2ccnc(Oc3ccccc3)c2)cs1,test_scaffolds
Nn1c(SCCC(=O)Nc2cccc(F)c2)nnc1-c1ccco1,test_scaffolds
Cc1ccc(OCCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1,test_scaffolds
CCCn1c(SCCC(=O)Nc2ccccc2)n[nH]c1=O,test_scaffolds
CCCn1c(SCCC(=O)Nc2cccc(Cl)c2)n[nH]c1=O,test_scaffolds
O=C(CCn1cnc2cc3ccccc3cc2c1=O)Nc1ccccc1,test_scaffolds
Cc1cc(N)nc(SCCC(=O)NC(C)c2ccccc2)n1,test_scaffolds
CC1CN(C(=O)c2nccnc2C(N)=O)CCC1c1ccccc1,test_scaffolds
CC(NC(=O)c1ccc[nH]1)c1cccc(-n2cccn2)c1,test_scaffolds
NS(=O)(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
NS(=O)(=O)N1CCCC1c1nc2ccccc2[nH]1,test_scaffolds
NS(=O)(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
COc1ccc(CCC2CCN(S(N)(=O)=O)CC2)cc1,test_scaffolds
Cc1ccc(CCC2CCN(S(N)(=O)=O)CC2)cc1,test_scaffolds
NS(=O)(=O)N1CCC(CCc2ccccc2)CC1,test_scaffolds
CC(c1ccc(-n2cnc3ccccc32)cc1)N(C)S(N)(=O)=O,test_scaffolds
O=c1[nH]c(=O)c2cc(S(=O)(=O)NC(C3CC3)C3CC3)ccc2[nH]1,test_scaffolds
COc1ccc(C(C)N(C)S(=O)(=O)N2CC(C)OC(C)C2)cc1,test_scaffolds
COc1ccc(C(C)N(C)S(=O)(=O)N2CCOCC2)cc1,test_scaffolds
Cc1cnc2c(S(=O)(=O)NCCOCC(F)(F)F)cccc2c1,test_scaffolds
CCn1cc(C(=O)N(C)c2nc3ccccc3s2)cn1,test_scaffolds
CCn1cc(C(=O)N2CCCC2C(=O)Nc2nccs2)cn1,test_scaffolds
COc1ncccc1C(=O)Nc1cccc(-n2cnnn2)c1,test_scaffolds
O=C(Nc1cccc(-n2cnnn2)c1)C1(c2ccc(F)cc2)CC1,test_scaffolds
CCn1cc(C(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)cn1,test_scaffolds
Cc1nnc(CN2CCCC(c3nnc4n3CCCCC4)C2)o1,test_scaffolds
CCn1cc(C(=O)Nc2cccc(C)c2C(=O)N2CCCC2)cn1,test_scaffolds
Cc1cc(CC(=O)Nc2ccnn2Cc2cccc3ccccc23)no1,test_scaffolds
CC1CN(S(=O)(=O)Nc2cccc3[nH]ncc23)CC(C)O1,test_scaffolds
COc1ncccc1C(=O)Nc1n[nH]c(-c2ccco2)n1,test_scaffolds
CC(=O)c1csc(NC(=O)Cn2nnc(-c3ccc(C)cc3)n2)n1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)N(C)Cc2ccc(F)c(F)c2)cc1,test_scaffolds
CN(Cc1ccc(F)c(F)c1)C(=O)c1ccc[nH]1,test_scaffolds
O=C(NCC(O)c1ccc(Cl)cc1)C1COc2ccccc2O1,test_scaffolds
O=C(Cn1ccccc1=O)NCC(O)c1ccc(Cl)cc1,test_scaffolds
CC(C1CC1)N(C(=O)NCC(=O)N1CCc2ccccc2C1)C1CC1,test_scaffolds
Cc1cccc(CNC(=O)CSc2nc3ccccc3n2C)c1,test_scaffolds
Cc1cc(C(=O)NCCc2nc3ccccc3n2C)[nH]n1,test_scaffolds
O=C(Nc1ccccc1S(=O)(=O)N1CCOCC1)c1ccccc1,test_scaffolds
CC=CCOC(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
Cc1ccc2ncc(C(=O)OCCOC(C)C)c(=O)n2c1,test_scaffolds
CCOC(=O)N1CCCC(C(=O)OCc2csc(CC)n2)C1,test_scaffolds
Cc1cc(C(=O)Nc2cccn(C)c2=O)c(C)s1,test_scaffolds
Cn1cccc(NC(=O)c2cccc3c2OCCO3)c1=O,test_scaffolds
Cn1cccc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)c1=O,test_scaffolds
Cn1cccc(NC(=O)c2ccc(-c3ccccc3Cl)o2)c1=O,test_scaffolds
Cn1cccc(NC(=O)c2ccccc2Oc2cccnc2)c1=O,test_scaffolds
CCN(CC(=O)Nc1cccn(C)c1=O)c1ccccc1,test_scaffolds
Cn1cccc(NC(=O)Cn2cccc(C(F)(F)F)c2=O)c1=O,test_scaffolds
COc1ccc(C(=O)Nc2cccn(C)c2=O)cc1-c1ccccc1,test_scaffolds
Cc1c(C(=O)Nc2cccn(C)c2=O)oc2c(C)cccc12,test_scaffolds
Cc1ccc(C)c2c(C)c(C(=O)Nc3cccn(C)c3=O)oc12,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)NCCc2ncc(C)s2)c1C,test_scaffolds
Cc1cnc(CCNC(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)s1,test_scaffolds
Cc1cnc(CCNC(=O)c2ccc3ccccc3n2)s1,test_scaffolds
Cc1cnc(CCNC(=O)C(C(C)C)N2CCCC2=O)s1,test_scaffolds
Cc1cc(C(=O)NCCc2ncc(C)s2)[nH]n1,test_scaffolds
Cc1cnc(CCNC(=O)Cn2cccc(C(F)(F)F)c2=O)s1,test_scaffolds
Cc1ccc(C(=O)NCCc2ncc(C)s2)c(=O)[nH]1,test_scaffolds
CCCc1cc(C(=O)NCCc2ncc(C)s2)[nH]n1,test_scaffolds
CCC(=O)N1CCCCC1C(=O)NCCc1ncc(C)s1,test_scaffolds
CN(C(=O)c1cccc2ccccc12)c1cccnc1,test_scaffolds
CCOC(=O)c1csc(CNC(=O)Cc2ccccc2F)n1,test_scaffolds
CCOC(=O)c1csc(CNC(=O)c2cccnc2)n1,test_scaffolds
CCOC(=O)c1csc(CNC(=O)Cc2ccc(F)cc2)n1,test_scaffolds
CCOC(=O)c1csc(CNC(=O)C2(C#N)CCCCC2)n1,test_scaffolds
CCOC(=O)c1csc(CNC(=O)Cc2ccc(Cl)cc2)n1,test_scaffolds
CCOC(=O)c1csc(CNC(=O)C(C)(C)c2ccccc2)n1,test_scaffolds
CCOC(=O)c1csc(CNC(=O)c2ccoc2)n1,test_scaffolds
CCOC(=O)c1csc(CNC(=O)C2CCCCC2)n1,test_scaffolds
CCOC(=O)c1csc(CNC(=O)c2cc(C)n[nH]2)n1,test_scaffolds
CCOC(=O)c1csc(CNC(=O)Cc2ccccc2Cl)n1,test_scaffolds
CCOC(=O)c1csc(CNC(=O)Cc2cccc(C)c2)n1,test_scaffolds
CCOC(=O)c1csc(CNC(=O)Cc2ccccc2C)n1,test_scaffolds
Cc1nc(CN2CCN(CC(=O)NC(C3CC3)C3CC3)CC2)cs1,test_scaffolds
CCCN1CCN(C(=O)c2n[nH]c3c2COc2ccccc2-3)CC1,test_scaffolds
Cc1ccc2ncc(C(=O)OCC(F)(F)F)c(=O)n2c1,test_scaffolds
O=C1CCCN1CCOC(=O)C1(c2cccc(Cl)c2)CC1,test_scaffolds
Cc1ccc2ncc(C(=O)OCC3CC=CCC3C)c(=O)n2c1,test_scaffolds
COC(=O)C(NC(=O)c1cnc2ccc(C)cn2c1=O)C(C)C,test_scaffolds
Cn1ccc(C(=O)N2CCCCC2C(N)=O)cc1=O,test_scaffolds
COc1ccc(-c2nc(NC(=O)c3ccn(C)c(=O)c3)n[nH]2)cc1,test_scaffolds
Cc1ccc2ncc(C(=O)NCCC(=O)OC(C)C)c(=O)n2c1,test_scaffolds
O=C(OC(c1ccccc1)c1ccccn1)C1CCOCC1,test_scaffolds
Cc1ccc2ncc(C(=O)NC(C)(C)CC(C)(C)C)c(=O)n2c1,test_scaffolds
CC(C1CC1)N(C)C(=O)Cn1ncc2ccccc2c1=O,test_scaffolds
O=C(c1ccc2c(c1)CCCC2)N(CC1CCCO1)c1ccncc1,test_scaffolds
Cc1ccc(C(=O)N(CC2CCCO2)c2ccncc2)s1,test_scaffolds
O=C(c1cccs1)N(CC1CCCO1)c1ccncc1,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)N(CC1CCCO1)c1ccncc1,test_scaffolds
O=C(c1cccc(-n2cccc2)c1)N(CC1CCCO1)c1ccncc1,test_scaffolds
CCc1sc(C(=O)N(CC2CCCO2)c2ccncc2)cc1C,test_scaffolds
O=C(c1ccoc1)N(CC1CCCO1)c1ccncc1,test_scaffolds
CCc1cc(C(=O)N(CC2CCCO2)c2ccncc2)sc1C,test_scaffolds
O=C(COCC1CC1)N(CC1CCCO1)c1ccncc1,test_scaffolds
O=C(COC1CCCCC1)N(CC1CCCO1)c1ccncc1,test_scaffolds
CC(OCC1CCCO1)C(=O)N(CC1CCCO1)c1ccncc1,test_scaffolds
O=C(C1CCOC1)N(CC1CCCO1)c1ccncc1,test_scaffolds
CC(CCN1CCOCC1)NC(=O)c1ccc(CNC(N)=O)cc1,test_scaffolds
CC(CCN1CCOCC1)NC(=O)c1cc(F)c(F)cc1Cl,test_scaffolds
CC(CCN1CCOCC1)NC(=O)c1ccc(F)c(C(F)(F)F)c1,test_scaffolds
CC(CCN1CCOCC1)NC(=O)Cc1coc(-c2ccccc2)n1,test_scaffolds
CC(CCN1CCOCC1)NC(=O)Cc1ccc(Cl)c(Cl)c1,test_scaffolds
COc1cc(C(=O)NC(C)CCN2CCOCC2)cc(OC)c1C,test_scaffolds
Cc1cnn(CCC(=O)NC(C)CCN2CCOCC2)c1,test_scaffolds
CC(CCN1CCOCC1)NC(=O)C1(C#N)CCCC1,test_scaffolds
Cc1ccc(C(C)(C)C(=O)NC(C)CCN2CCOCC2)cc1,test_scaffolds
CCN(C)c1ccc(C(=O)NC(C)CCN2CCOCC2)cc1,test_scaffolds
CC(CCN1CCOCC1)NC(=O)c1ccccc1C(F)(F)F,test_scaffolds
Cc1nc(C)c(C(=O)NC(C)CCN2CCOCC2)s1,test_scaffolds
CC(CCN1CCOCC1)NC(=O)c1ccccc1S(C)(=O)=O,test_scaffolds
Cc1cccnc1CNC(=O)NC(C)Cc1c(C)nn(C)c1C,test_scaffolds
CC(CCN1CCOCC1)NC(=O)c1c(F)cccc1Cl,test_scaffolds
CC(CCN1CCOCC1)NC(=O)c1c(F)cccc1F,test_scaffolds
CC(CCN1CCOCC1)NC(=O)Cc1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1cccnc1CNC(=O)NC(C)CCc1cccn1C,test_scaffolds
COc1cc(C#N)ccc1OCc1noc(C(C)(C)C)n1,test_scaffolds
CC(C)(C)c1nc(COc2ccccc2C#N)no1,test_scaffolds
Cc1nc(COc2c(Cl)cccc2Cl)no1,test_scaffolds
CC(C)(C)c1nc(COc2ccc(Cl)cc2C(N)=O)no1,test_scaffolds
CCCC(=O)Nc1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
O=C(Nc1ccccc1S(=O)(=O)N1CCCC1)c1ccco1,test_scaffolds
O=C(Nc1ccccc1S(=O)(=O)N1CCCC1)c1ccccc1F,test_scaffolds
O=C(Nc1ccccc1S(=O)(=O)N1CCCC1)c1ccccc1,test_scaffolds
Cc1ccccc1OCC(=O)N1CCC2(CC1)OCCO2,test_scaffolds
CC(C)(C)c1ccc(OCC(=O)N2CCC3(CC2)OCCO3)cc1,test_scaffolds
CC(Oc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)OCCO2,test_scaffolds
COc1ccc(-n2c(CSc3ncn[nH]3)nc3ccccc32)cc1,test_scaffolds
CN(CC(=O)Oc1ccccc1F)C(=O)c1ccccc1,test_scaffolds
CN(CC(=O)Oc1ccc(Br)cc1)C(=O)c1ccccc1,test_scaffolds
CN(CC(=O)Oc1ccc(Cl)cc1)C(=O)c1ccccc1,test_scaffolds
Cc1ccc(OC(=O)CN(C)C(=O)c2ccccc2)cc1,test_scaffolds
Cc1cccc(OC(=O)CN(C)C(=O)c2ccccc2)c1,test_scaffolds
Cc1ccccc1OC(=O)CN(C)C(=O)c1ccccc1,test_scaffolds
CN(CC(=O)Oc1cccc(Br)c1)C(=O)c1ccccc1,test_scaffolds
CN(CC(=O)Oc1ccc(Cl)cc1Cl)C(=O)c1ccccc1,test_scaffolds
COc1ccccc1OC(=O)CN(C)C(=O)c1ccccc1,test_scaffolds
CN(CC(=O)Oc1cccc(F)c1)C(=O)c1ccccc1,test_scaffolds
COc1ccc(OC(=O)CN(C)C(=O)c2ccccc2)cc1,test_scaffolds
O=C(OCc1ccccc1)C1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cc1ccc(OC(=O)CN(C)C(=O)c2ccccc2)cc1C,test_scaffolds
Cc1ccc(C)c(OC(=O)CN(C)C(=O)c2ccccc2)c1,test_scaffolds
O=C(OCc1ccc(F)cc1)C1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CCC(=O)c1ccc(OC(=O)CN(C)C(=O)c2ccccc2)cc1,test_scaffolds
CN(CC(=O)Oc1cc(Cl)ccc1Cl)C(=O)c1ccccc1,test_scaffolds
Cc1ccc(Cl)c(OC(=O)CN(C)C(=O)c2ccccc2)c1,test_scaffolds
Cc1cccc(OC(=O)CN(C)C(=O)c2ccccc2)c1C,test_scaffolds
COc1cc(C)ccc1OC(=O)CN(C)C(=O)c1ccccc1,test_scaffolds
COc1ccccc1NC(=O)Cc1noc(C=Cc2ccncc2)n1,test_scaffolds
CC(C)(C)c1cc(-c2nc(CC(=O)NCc3ccccc3)no2)[nH]n1,test_scaffolds
NC(=O)c1csc(-c2nc(CC(=O)NCc3ccccc3)no2)c1,test_scaffolds
O=C(Cc1noc(CCc2ccncc2)n1)NCc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)Cc2noc(C=Cc3ccncc3)n2)cc1,test_scaffolds
COc1ccccc1-c1noc(-c2csc(S(N)(=O)=O)c2)n1,test_scaffolds
CCn1nc(-c2nc(-c3cccs3)no2)ccc1=O,test_scaffolds
O=C1CCCN1c1nc(Cc2nc(-c3cccs3)no2)cs1,test_scaffolds
C(=Cc1nc(-c2cccs2)no1)c1cccnc1,test_scaffolds
COc1ccc(-c2noc(C(C)n3nc(C)cc3C)n2)cc1OC,test_scaffolds
COc1ccc(-c2noc(CCc3cccnc3)n2)cc1OC,test_scaffolds
COc1ccc(-c2noc(-c3cnn(-c4ccccc4)c3)n2)cc1OC,test_scaffolds
NS(=O)(=O)c1cc(-c2nc(-c3cccc(Cl)c3)no2)cs1,test_scaffolds
COc1ccc(-c2noc(C(C)n3nc(C)cc3C)n2)c(OC)c1,test_scaffolds
COc1ccc(-c2noc(-c3cnn(-c4ccccc4)c3)n2)c(OC)c1,test_scaffolds
c1cn(Cc2ccc(-c3nc(-c4ccsc4)no3)cc2)cn1,test_scaffolds
O=C1Nc2ccccc2CC1CCc1nc(-c2ccsc2)no1,test_scaffolds
c1cc(CCc2nc(-c3ccsc3)no2)ccn1,test_scaffolds
Cc1ccc(-c2nc(-c3nc(-c4ccsc4)no3)cs2)o1,test_scaffolds
CC(C)(C)C(=O)NCc1nc(COc2ccccc2)no1,test_scaffolds
Cc1ccc2ncc(-c3nc(COc4ccccc4)no3)c(=O)n2c1,test_scaffolds
CC(NC(=O)C(C)(C)C)c1nc(COc2ccccc2)no1,test_scaffolds
Cc1ccn2c(=O)c(-c3nc(COc4ccccc4)no3)cnc2c1,test_scaffolds
O=C1CCCN1c1ccc(-c2nc(COc3ccccc3)no2)cc1,test_scaffolds
CSc1nc(C)c(CCc2nc(Cc3ccccc3)no2)c(=O)[nH]1,test_scaffolds
CS(=O)(=O)N1CCC(c2nc(Cc3ccccc3)no2)CC1,test_scaffolds
O=c1[nH]c2ccc(-c3nc(Cc4ccccc4)no3)cc2[nH]c1=O,test_scaffolds
Cc1cc(-c2nc(Cc3ccccc3)no2)c(C)o1,test_scaffolds
Cc1ccc2ncc(-c3nc(Cc4ccccc4)no3)c(=O)n2c1,test_scaffolds
O=C1CSc2ccc(-c3nc(Cc4ccccc4)no3)cc2N1,test_scaffolds
CC(C)C(=O)N1CCC(c2nc(Cc3ccccc3)no2)CC1,test_scaffolds
O=c1[nH]c2ccccc2cc1Cc1nc(Cc2ccccc2)no1,test_scaffolds
Cn1cc(S(=O)(=O)NCc2nc(-c3ccccn3)no2)cn1,test_scaffolds
Cc1ccc(-c2noc(-c3csc(S(N)(=O)=O)c3)n2)cc1F,test_scaffolds
Cc1ccc(-c2noc(CCc3cccnc3)n2)cc1F,test_scaffolds
Cc1nc(Cc2noc(-c3ccc(N4CCNC4=O)cc3)n2)no1,test_scaffolds
Cc1nc(Cc2noc(Cc3coc(-c4ccc(F)cc4)n3)n2)no1,test_scaffolds
Cc1nc(Cc2noc(CCSc3ccccc3Cl)n2)no1,test_scaffolds
COc1cccc2cc(-c3nc(Cc4noc(C)n4)no3)oc12,test_scaffolds
Cc1nc(Cc2noc(C=Cc3cccnc3)n2)no1,test_scaffolds
CC(C)(C)c1noc(Cn2c(=O)[nH]c3ccccc32)n1,test_scaffolds
CC(C)(C)c1noc(-c2cn(-c3ccccc3)nn2)n1,test_scaffolds
CN(CC(=O)Oc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1,test_scaffolds
O=C(OCC1CCCCC1)C1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
COCCc1noc(Cn2c(=O)[nH]c3ccccc32)n1,test_scaffolds
CN(CCCc1nc(C2CC2)no1)S(=O)(=O)c1cccs1,test_scaffolds
CC(C)n1ncc2c(-c3nc(C4CC4)no3)cc(C3CC3)nc21,test_scaffolds
Cc1cc(C)n(C(C)c2nc(-c3ccc(F)c(F)c3)no2)n1,test_scaffolds
Clc1ccccc1Cc1noc(C2CCCO2)n1,test_scaffolds
Cc1cc(C)n2ncc(-c3noc(-c4cc(C(C)(C)C)n[nH]4)n3)c2n1,test_scaffolds
CC1CCc2c(C(=O)Nc3ccc(-n4cncn4)cc3)csc2C1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccc(=O)[nH]c2)CC1,test_scaffolds
CS(=O)(=O)NCCCNC(=O)c1cccc2ncccc12,test_scaffolds
Cc1cc(NC(=O)c2cccc3ccccc23)ccc1-n1cnnn1,test_scaffolds
Cc1cc(NC(=O)C2CC3C=CC2C3)ccc1-n1cnnn1,test_scaffolds
CC(Sc1ccccc1)C(=O)N(C)Cc1nccn1C(F)F,test_scaffolds
COc1ccc(C(=O)Nc2ccccc2-n2ccc(C(N)=O)n2)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)Nc2ccccc2-n2ccc(C(N)=O)n2)c1,test_scaffolds
NC(=O)c1ccn(-c2ccccc2NC(=O)c2ccnc(F)c2)n1,test_scaffolds
CCCc1ccc(C(=O)Nc2ccccc2-n2ccc(C(N)=O)n2)cc1,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2-n2ccc(C(N)=O)n2)no1,test_scaffolds
Cc1c(C(=O)N(C)Cc2nccn2C(F)F)cnn1C,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)CCn1cncn1,test_scaffolds
Cc1cnn(CCC(=O)Nc2cccc(-c3nc[nH]n3)c2)c1,test_scaffolds
O=C(Nc1cccc(-c2nc[nH]n2)c1)c1ccccc1-n1cnnn1,test_scaffolds
Cc1c(C(=O)Nc2cccc(-c3nc[nH]n3)c2)cnn1C,test_scaffolds
CC(C)c1nc(C(C)NC(=O)c2ccc(CNC(N)=O)cc2)cs1,test_scaffolds
CC(C)Cn1cc(NC(=O)C(C)(C)NC(=O)Nc2ccccc2)cn1,test_scaffolds
Cc1cccc(C(=O)N2CCCN(C(=O)C3CC3)CC2)c1,test_scaffolds
Cc1cccc(C(=O)N2CCCN(C(=O)C3CC3C)CC2)c1,test_scaffolds
Cc1cccc(C(=O)N2CCCN(C(=O)CCn3cncn3)CC2)c1,test_scaffolds
CC(C(=O)N1CCC(C(N)=O)CC1)N1CCOC(c2ccccc2)C1,test_scaffolds
COC(=O)c1ccc(C(=O)NC(C)c2csc(C(C)C)n2)cc1,test_scaffolds
COc1ccc(C(=O)NC(C)c2csc(C(C)C)n2)cc1,test_scaffolds
Cc1ccccc1C(=O)NC(C)c1csc(C(C)C)n1,test_scaffolds
CCOc1ccc(C(=O)NC(C)c2csc(C(C)C)n2)cc1,test_scaffolds
COc1ccc(C(=O)NC(C)c2csc(C(C)C)n2)cc1OC,test_scaffolds
CC(C)c1nc(C(C)NC(=O)c2cc(F)ccc2F)cs1,test_scaffolds
CCOc1cccc(C(=O)NC(C)c2csc(C(C)C)n2)c1,test_scaffolds
CC(C)c1nc(C(C)NC(=O)c2ccc(C(N)=O)cc2)cs1,test_scaffolds
COCc1ccccc1C(=O)NC(C)c1csc(C(C)C)n1,test_scaffolds
CC(C)c1nc(C(C)NC(=O)Cc2cccc3cccnc23)cs1,test_scaffolds
COc1cc(C(=O)NC(C)c2csc(C(C)C)n2)cc(OC)c1C,test_scaffolds
COCc1ccc(C(=O)NC(C)c2csc(C(C)C)n2)cc1,test_scaffolds
CC(C)c1nc(C(C)NC(=O)c2ccc(F)cc2)cs1,test_scaffolds
CC(C)c1nc(C(C)NC(=O)C2(C#N)CCCC2)cs1,test_scaffolds
CC(C)c1nc(C(C)NC(=O)c2cccc(-n3cnnn3)c2)cs1,test_scaffolds
CC(C)c1nc(C(C)NC(=O)c2ccccc2)cs1,test_scaffolds
Cc1cccc(C(=O)NC(C)c2csc(C(C)C)n2)c1,test_scaffolds
CC(C)c1nc(C(C)NC(=O)CNC(=O)Cc2ccccc2)cs1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)NC(C)c2csc(C(C)C)n2)c1,test_scaffolds
CC(C)c1nc(C(C)NC(=O)c2ccc(C#N)cc2)cs1,test_scaffolds
COc1cc(OC)cc(C(=O)NC(C)c2csc(C(C)C)n2)c1,test_scaffolds
CC(C)c1nc(C(C)NC(=O)c2cc(F)cc(F)c2)cs1,test_scaffolds
CCNC(=O)CN1CCN(CC(=O)c2cc(C)[nH]c2C)CC1,test_scaffolds
CC(C)c1nc(C(C)NC(=O)c2c(F)cccc2F)cs1,test_scaffolds
COCc1cccc(C(=O)NC(C)c2csc(C(C)C)n2)c1,test_scaffolds
COc1cccc(C(=O)NC(C)c2csc(C(C)C)n2)c1OC,test_scaffolds
CC(C)c1nc(C(C)NC(=O)c2ccccc2F)cs1,test_scaffolds
COC(=O)c1cccc(C(=O)NC(C)c2csc(C(C)C)n2)c1,test_scaffolds
Cc1ccsc1C(=O)NCc1c(C)nc2cc(=O)[nH]n2c1C,test_scaffolds
Cc1nc2cc(=O)[nH]n2c(C)c1CNC(=O)c1cccs1,test_scaffolds
CCC(C)NC(=O)CN1CCN(Cc2ccc(F)c(F)c2)CC1,test_scaffolds
CCc1sc(C(=O)NCc2c(C)nc3cc(=O)[nH]n3c2C)cc1C,test_scaffolds
CCc1cc(C(=O)NCc2c(C)nc3cc(=O)[nH]n3c2C)sc1C,test_scaffolds
Cc1nc2cc(=O)[nH]n2c(C)c1CNC(=O)CC1CCCC1,test_scaffolds
Cc1cccc(C(=O)NCc2c(C)nc3cc(=O)[nH]n3c2C)n1,test_scaffolds
Cc1ccc(N2CCCC2=O)c(C(=O)Nc2ccc3c(c2)OCO3)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cc(C)ccc2N2CCCC2=O)c1,test_scaffolds
O=C(CC1(O)CCCCC1)NCc1ccc2c(c1)OCO2,test_scaffolds
Cc1ccc(N2CCCC2=O)c(C(=O)N(C)c2ccccc2)c1,test_scaffolds
Cc1ccc(N2CCCC2=O)c(C(=O)Nc2ccccc2C)c1,test_scaffolds
COc1cccc(NC(=O)c2cc(C)ccc2N2CCCC2=O)c1,test_scaffolds
Cc1ccc(N2CCCC2=O)c(C(=O)Nc2cccc(C)c2C)c1,test_scaffolds
Cc1ccc(NC(=O)c2cc(C)ccc2N2CCCC2=O)c(C)c1,test_scaffolds
Cc1ccc(N2CCCC2=O)c(C(=O)Nc2ccccc2Cl)c1,test_scaffolds
Cc1ccc(NC(=O)c2cc(C)ccc2N2CCCC2=O)cc1,test_scaffolds
COc1ccc(NC(=O)c2cc(C)ccc2N2CCCC2=O)cc1,test_scaffolds
CN1C(=O)CC(C(=O)Nc2cccnc2)C1c1cccnc1,test_scaffolds
Cc1ccc(NC(=O)N(C)C)c(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cc(C)ccc2N2CCCC2=O)c1,test_scaffolds
Cc1ccc(N2CCCC2=O)c(C(=O)Nc2ccc(F)c(F)c2)c1,test_scaffolds
Cc1ccc(N2CCCC2=O)c(C(=O)Nc2ccc(Cl)cc2F)c1,test_scaffolds
COc1ccc(NC(=O)C2CC(=O)N(C)C2c2cccnc2)cn1,test_scaffolds
Cc1ccc(N2CCCC2=O)c(C(=O)NC2CCCCCC2)c1,test_scaffolds
Cc1ccc(NC(=O)N(C)C)c(C(=O)NCCCc2ccccc2)c1,test_scaffolds
Cc1ccc(N2CCCC2=O)c(C(=O)Nc2cccc(C#N)c2)c1,test_scaffolds
Cc1ccc(N2CCCC2=O)c(C(=O)Nc2ccc(F)cc2C)c1,test_scaffolds
O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(F)nc1,test_scaffolds
CCN(CC)S(=O)(=O)CC(=O)Nc1cccc2cccnc12,test_scaffolds
CN(Cc1ccc2c(c1)OCO2)C(=O)CC1(O)CCCCC1,test_scaffolds
O=C(CNc1cccc(C#Cc2ccccc2)c1)N1CCCCC1,test_scaffolds
Cn1cc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1C(N)=O,test_scaffolds
Cc1nc2ccc(NC(=O)C3(C)CC3(Cl)Cl)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)CSc3ccccc3F)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)Cc3c(C)nn(CC(C)C)c3C)cc2o1,test_scaffolds
Cc1ccc(-c2nnn(CC(=O)Nc3ccc4nc(C)oc4c3)n2)cc1,test_scaffolds
Cc1nc2ccc(NC(=O)c3cc4cnn(C(C)C)c4nc3C)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)CCCNC(=O)C(C)(C)C)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)CCNC(=O)C(C)(C)C)cc2o1,test_scaffolds
COC(=O)CCC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
Cn1cc(S(=O)(=O)N2CCOC(c3ccccc3)C2)cc1C(N)=O,test_scaffolds
CC(CNC(=O)c1nccnc1C(N)=O)c1ccc(F)c(F)c1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)CCCC(=O)N(C)C)cc2)cs1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)C(C)NS(C)(=O)=O)cc2)cs1,test_scaffolds
CSc1ccc(NC(=O)c2cc(C)ccc2N2CCCC2=O)cc1,test_scaffolds
Cc1ccc(NC(=O)c2cc(C)ccc2N2CCCC2=O)c(F)c1,test_scaffolds
Cc1ccc(F)c(NC(=O)c2cc(C)ccc2N2CCCC2=O)c1,test_scaffolds
Cc1nc2cc(NC(=O)CCCC(=O)N(C)C)ccc2o1,test_scaffolds
Cc1nc2cc(NC(=O)CC3(O)CCCCC3)ccc2o1,test_scaffolds
CCN(CC)S(=O)(=O)CC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
O=C(CC1(O)CCCCC1)N1CCN(CCc2ccccc2)CC1,test_scaffolds
O=C(CCn1cnc2cc(F)ccc2c1=O)Nc1cccc(F)c1,test_scaffolds
CN(C)C(=O)CCCC(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
COc1ccc(NC(=O)CN2CCN(CC(N)=O)CC2)cc1Cl,test_scaffolds
NC(=O)CN1CCN(CC(=O)Nc2cccc(Cl)c2Cl)CC1,test_scaffolds
NC(=O)CN1CCN(CC(=O)Nc2ccc(OC(F)F)cc2)CC1,test_scaffolds
CN(C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1,test_scaffolds
O=C(CC1(O)CCCCC1)NCC1(c2ccccc2)CCC1,test_scaffolds
CN(C)C(=O)CCCC(=O)Nc1cnc2ccccc2c1,test_scaffolds
CCN(CC)S(=O)(=O)CC(=O)Nc1cnc2ccccc2c1,test_scaffolds
C#Cc1cccc(NC(=O)c2cc(C)ccc2N2CCCC2=O)c1,test_scaffolds
CN(C)C(=O)CCCC(=O)Nc1ccc(Sc2nncn2C)cc1,test_scaffolds
CCOCCCNC(=O)c1occc1-c1ccccc1,test_scaffolds
CCN(C(=O)c1ccc(N2CCC(O)CC2)cc1)C1CCCCC1,test_scaffolds
CCn1c(C)cc(C(=O)NCCCN2CCCCCC2=O)c1C,test_scaffolds
COCc1cccc(NC(=O)c2cc(C)ccc2N2CCCC2=O)c1,test_scaffolds
CN(C)C(=O)CCCC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1,test_scaffolds
CCC(C)C(NC(=O)c1nc(-c2ccco2)sc1C)C(N)=O,test_scaffolds
CC(=O)NCCCCCC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
COCCOCC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCCN(C(=O)C2CCOCC2)CC1,test_scaffolds
O=C(CCn1cncn1)N1CCCN(C(=O)c2ccc(F)cc2)CC1,test_scaffolds
CCOC(=O)c1cc(NC(=O)Cc2cc(C)on2)c[nH]1,test_scaffolds
O=C(NCCC1CCCO1)c1cccn1Cc1ccccc1,test_scaffolds
O=C(NCCc1cc(F)cc2c1OCOC2)c1ccc(F)nc1,test_scaffolds
CC1(C)Oc2ccc(NC(=O)CC3(O)CCCCC3)cc2O1,test_scaffolds
CN(C)C(=O)CCCC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CCN(CC)S(=O)(=O)CC(=O)Nc1ccc2ncccc2c1,test_scaffolds
COc1ccc(NC(=O)c2cc(C)ccc2N2CCCC2=O)cc1F,test_scaffolds
O=C(NCCN1CCN(c2ncccn2)CC1)c1ccc(F)nc1,test_scaffolds
O=C(CC1(O)CCCCC1)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
CC(NS(C)(=O)=O)C(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
O=C(c1ccc(F)nc1)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
Cc1ccc(N2CCCC2=O)c(C(=O)N(C)c2ccc(F)c(F)c2)c1,test_scaffolds
COc1ccc(NC(=O)CCCC(=O)N(C)C)c2cccnc12,test_scaffolds
O=C(NCc1ccc(-n2ccnc2)c(F)c1)c1ccc(F)nc1,test_scaffolds
Cc1nccn1-c1ccc(CNC(=O)c2ccc(F)nc2)cc1F,test_scaffolds
COc1cccc(CN(CC2CCCO2)C(=O)c2ccc(F)nc2)c1,test_scaffolds
Cc1cccc(CCCOC(=O)C2CCCCN2S(C)(=O)=O)n1,test_scaffolds
Cc1sc(NC(=O)c2ccccn2)c(C(N)=O)c1-c1ccccc1,test_scaffolds
FC(F)(F)CN(Cc1cccs1)CC1CCCO1,test_scaffolds
O=C(c1nccn2ccnc12)N1CCN(CC2CC2)c2ccccc21,test_scaffolds
CC(Oc1ccccc1)C(=O)N(C1CCCC1)C1CC1,test_scaffolds
O=C(Nc1nc2ccccc2s1)C1CCCN1C(=O)C1CC1,test_scaffolds
CCC(CC)N(C)C(=O)c1ccc2cc(OC)ccc2n1,test_scaffolds
CCC(CC)N(C)C(=O)c1cccc2ncccc12,test_scaffolds
CC(C)n1ccc(CC(=O)OCc2cc(Cl)c3c(c2)OCO3)n1,test_scaffolds
Cc1nc(SCc2cn3cccnc3n2)c2ccccc2n1,test_scaffolds
Cc1ncccc1NC(=O)c1cc(Br)cn1C,test_scaffolds
COc1c(C(=O)N2CCOCC2C)sc(C)c1Br,test_scaffolds
Cc1c(NC(=O)c2ccccc2Cn2cncn2)cccc1C(N)=O,test_scaffolds
Cc1ccc(NC(=O)N(C)C)c(C(=O)NC(C)c2cc(C)oc2C)c1,test_scaffolds
CC(C)(NC(=O)CC1(O)CCCCC1)c1ccc2c(c1)OCCO2,test_scaffolds
O=C(CC1(O)CCCCC1)N(Cc1cccc(F)c1)CC1CCCO1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2ccc(F)nc2)nc1,test_scaffolds
O=C(NCc1ccnc(Oc2ccc(F)cc2)c1)c1ccc(F)nc1,test_scaffolds
FC(F)(F)CSc1nnc(NC2CC2)s1,test_scaffolds
FC(F)(F)CSc1nnnn1CC1CCCO1,test_scaffolds
CN(C)C(=O)CCCC(=O)NCC(=O)Nc1cccc2cccnc12,test_scaffolds
CC(C)(NC(=O)CC1(O)CCCCC1)c1ccc2c(c1)OCO2,test_scaffolds
COc1ccc(C2(NC(=O)CCCC(=O)N(C)C)CCCC2)cc1,test_scaffolds
COc1ccc(C2(NC(=O)C(C)NS(C)(=O)=O)CCCC2)cc1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)OCC(=O)NC(C)C,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)OCC(C)C,test_scaffolds
CNC(=O)COC(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)OCCOC(C)C,test_scaffolds
O=C(c1ccc(F)nc1)N1CCC(Nc2ccc(F)cc2)CC1,test_scaffolds
N#Cc1ccc(COC(=O)C2CCN(C(=O)c3ccoc3)CC2)cc1,test_scaffolds
Cc1nnnn1-c1ccc(F)c(NC(=O)c2ccc(F)nc2)c1,test_scaffolds
CN(C)C(=O)CCCC(=O)NC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CC(NS(C)(=O)=O)C(=O)NC1(c2ccc(F)cc2)CCCC1,test_scaffolds
Cc1cccc(C2(NC(=O)CCCC(=O)N(C)C)CCCC2)c1,test_scaffolds
Cc1cccc(C2(NC(=O)C(C)NS(C)(=O)=O)CCCC2)c1,test_scaffolds
O=C(NCCc1cccs1)NCC(=O)N1CCc2sccc2C1,test_scaffolds
Cn1cccc(NC(=O)c2nc(C3CC3)n(-c3ccccc3)n2)c1=O,test_scaffolds
Cn1cccc(NC(=O)c2ccc(OCC3CC3)nc2)c1=O,test_scaffolds
Cc1cnc(CCNC(=O)c2ccc(-c3ccco3)nc2C)s1,test_scaffolds
N#Cc1cccnc1N1CCN(Cc2nc(C3CC3)no2)CC1,test_scaffolds
Cc1cccc(-n2nnnc2SCc2nc(C3CC3)no2)c1,test_scaffolds
Cc1cccc(-n2nnnc2SCc2nc(C3CC3)no2)c1C,test_scaffolds
FC(F)n1c(CN2CCc3sccc3C2)nc2ccccc21,test_scaffolds
CC(CCN1CCOCC1)NC(=O)C(C)(C)c1ccccc1F,test_scaffolds
NC(=O)c1ccn(-c2ccccc2NC(=O)c2cc3ccccc3o2)n1,test_scaffolds
COC(=O)Nc1cccc(C(=O)NC(C)c2csc(C(C)C)n2)c1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)CC3(O)CCCCC3)cn2)n1,test_scaffolds
CCNC(=O)CN1CCN(CC(=O)N(C)Cc2cccs2)CC1,test_scaffolds
CCc1nnc(NC(=O)c2cc(C)ccc2NC(=O)N(C)C)s1,test_scaffolds
O=S(=O)(CCc1ccccc1)c1ncccc1Cl,test_scaffolds
Cc1cccc(C2(CNC(=O)CCCC(=O)N(C)C)CCCC2)c1,test_scaffolds
Cc1cccc2nc(CSc3nnc(-c4cccs4)n3N)cn12,test_scaffolds
Nc1nc(SCc2nccn2Cc2ccccc2)n[nH]1,test_scaffolds
CN1CCCN(C(=O)c2csnn2)c2ccc(F)cc21,test_scaffolds
Cc1occc1-c1nnc(SCc2cn3c(C)cccc3n2)o1,test_scaffolds
CCCn1c(SCc2cn3c(C)cccc3n2)n[nH]c1=O,test_scaffolds
CCCCn1c(SCc2cn3c(C)cccc3n2)n[nH]c1=O,test_scaffolds
Cc1cccc2nc(CSc3nnnn3Cc3cccs3)cn12,test_scaffolds
Cc1cccc2nc(CSc3nnc(-c4cccs4)n3C)cn12,test_scaffolds
C=CCn1c(N)nnc1SCc1nc(C)no1,test_scaffolds
C=CCn1c(N)nnc1SCc1nc(CC(C)C)no1,test_scaffolds
C=CCn1c(N)nnc1SCc1nc(CCC)no1,test_scaffolds
CC(C)OCc1ccccc1CNc1ncccn1,test_scaffolds
COc1cc(C)ccc1OCCC(=O)Nc1ccc(C#N)cc1,test_scaffolds
O=C(NCc1cccs1)c1nc2ccccc2c(=O)[nH]1,test_scaffolds
N#Cc1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1,test_scaffolds
O=C(NC1CCc2ccccc21)c1nc2ccccc2c(=O)[nH]1,test_scaffolds
N#Cc1ccc(NC(=O)Nc2ccc(NC(=O)C3CC3)cc2)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)N(Cc1cccs1)C1CC1,test_scaffolds
COC(=O)c1cccc(NC(=O)N(CC(C)C)C2CC2)c1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)c2cccc3cn[nH]c23)CC1,test_scaffolds
O=C(Cn1nc2n(c1=O)CCCCC2)NCCNC(=O)C1CC1,test_scaffolds
Cc1ccc(CCNC(=O)N2CCCC2CN2CCOCC2)cc1,test_scaffolds
Cc1cc(C(=O)Cn2cncn2)c(C)n1CCC(C)C,test_scaffolds
Cc1cc(C)n(CCCOc2ccc3c(c2)OCO3)n1,test_scaffolds
CCN(C)C(=O)c1cccc(OCc2noc(C(C)C)n2)c1,test_scaffolds
CCc1noc(COc2ccc(NC(=O)C3CC3)cc2)n1,test_scaffolds
CN(C)C(=O)C(C)(C)NCc1c(Cl)ccc2cccnc12,test_scaffolds
CN(C)C(=O)C(C)(C)NCc1ccc(Cl)c2cccnc12,test_scaffolds
CN(C)C(=O)C(C)(C)NCc1ccc(F)c2cccnc12,test_scaffolds
CN(C)C(=O)C(C)(C)NCc1cc(=O)n2cc(Cl)ccc2n1,test_scaffolds
CC(C(=O)Nc1cccc2ccccc12)N(C)CCN1CCOCC1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)N(C)CC(=O)N(C)C,test_scaffolds
COc1ccc(-n2ccnc2SCC(=O)N(C)C(C)C2CC2)cc1,test_scaffolds
Cc1nc2ccc(NC(=O)CNC(=O)COc3ccccc3)cc2o1,test_scaffolds
CC(Oc1ccccc1)C(=O)N1CCC2(CC1)OCCO2,test_scaffolds
CC(NC(=O)c1cscn1)c1ccc(-c2ccncc2)cc1,test_scaffolds
COCC(=O)NC(C)c1ccc(-c2ccncc2)cc1,test_scaffolds
CCc1ccc2c(c1)nc(CO)n2CC(=O)c1ccccc1,test_scaffolds
COc1ccc2c(c1)nc(CO)n2CCCc1ccccc1,test_scaffolds
COc1ccc2c(c1)nc(CO)n2CC(=O)c1ccccc1,test_scaffolds
CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc[nH]1,test_scaffolds
O=C(NCc1ccccc1CN1CCCC1=O)C1CCCO1,test_scaffolds
CSc1nnc(CN(CCCO)C2CCc3ccccc32)s1,test_scaffolds
O=C(NCCCc1ccc(O)cc1)N1CCN(Cc2ccon2)CC1,test_scaffolds
CC(=O)c1ccc2c(c1)CCN2Cc1nc2ccccc2[nH]1,test_scaffolds
CC(c1nc2cc3c(cc2[nH]1)OCCO3)N1CCOCC1,test_scaffolds
c1c2c(cc3[nH]c(CN4CCOCC4)nc13)OCCO2,test_scaffolds
Cc1ccc(CCc2nc3ncc(F)cc3[nH]2)cc1,test_scaffolds
COc1ccc(CCc2nc3nccc(C)c3[nH]2)cc1OC,test_scaffolds
FC(F)C(F)(F)CN1CCN(Cc2ccccc2)CC1,test_scaffolds
Brc1cnc2nc(-c3ccncc3)oc2c1,test_scaffolds
CC(=O)c1cccc(OCC(=O)Nc2nnc(C(F)(F)F)s2)c1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(F)c(F)c1,test_scaffolds
Brc1cnc2oc(-c3cccs3)nc2c1,test_scaffolds
FC(F)(F)c1cnc2oc(-c3cccs3)nc2c1,test_scaffolds
COc1ccc(CCc2nc3ncc(N)cc3[nH]2)cc1OC,test_scaffolds
Cc1ccc(CCc2nc3ncc(N)cc3[nH]2)cc1,test_scaffolds
COc1cc(NCc2c[nH]nc2-c2ccccc2)cc(OC)c1,test_scaffolds
COc1ccc(CNc2cccc(NC(=O)C3CC3)c2)cc1,test_scaffolds
COc1ccc(CNc2cccc(NC(=O)C3CC3)c2)c(OC)c1,test_scaffolds
O=C(Nc1cccc(NCc2ccc(F)cc2F)c1)C1CC1,test_scaffolds
COc1cccc(CNc2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
COc1ccccc1CNc1cccc(NC(=O)C2CC2)c1,test_scaffolds
O=C(Nc1cccc(NCc2c(F)cccc2F)c1)C1CC1,test_scaffolds
COc1ccc(CNc2cccc(NC(=O)C3CC3)c2)cc1O,test_scaffolds
CC(=O)Nc1ccc(CNc2cccc(NC(=O)C3CC3)c2)cc1,test_scaffolds
N#Cc1cccc(CNc2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
COc1cccc(CNc2cccc(NC(=O)C3CC3)c2)c1OC,test_scaffolds
COc1ccc(OC)c(CNc2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
COc1cc(CNc2cccc(NC(=O)C3CC3)c2)cc(OC)c1,test_scaffolds
Cc1nn(C)c(C)c1CNc1cccc(NC(=O)C2CC2)c1,test_scaffolds
CCC(=O)Nc1cccc(NCc2c[nH]nc2-c2ccccc2)c1,test_scaffolds
CCc1nc(Cn2cnc3c(Cl)cc(Cl)cc3c2=O)cs1,test_scaffolds
NC(=O)C1CCCCN1C(=O)COc1ccc(F)cc1F,test_scaffolds
Cc1cc(N)nc(SC(C(=O)N2CCCCC2C)C(C)C)n1,test_scaffolds
Cc1cc(N)nc(SC(C(=O)N2CCCC(C)C2)C(C)C)n1,test_scaffolds
Cc1sc2nc(SCC3CCCO3)nc(N)c2c1C,test_scaffolds
CCOCCCNC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)NCCCOC(C)C)CC2)c1,test_scaffolds
COC(=O)C(c1ccccc1)N1CCN(C(=O)C(C)(C)C)CC1,test_scaffolds
O=c1cc(CN2CCOc3ccccc32)occ1O,test_scaffolds
COCC(=O)N1CCN(C(C(=O)OC)c2ccccc2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3cc(=O)c(O)co3)CC2)c(C)o1,test_scaffolds
Cc1cc(C(=O)N2CCN(CC(F)(F)C(F)F)CC2)c(C)o1,test_scaffolds
COCCCCN1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(C(C(=O)OC)c2ccccc2)CC1,test_scaffolds
Cc1cccc(NC(=O)CN(C)Cc2cc(C)nc3ccccc23)n1,test_scaffolds
O=C(c1ccoc1)N1CCN(CC(F)(F)C(F)F)CC1,test_scaffolds
CN1CCOc2ccc(C(=O)C3CCCCN3)cc21,test_scaffolds
CCN1CCOc2ccc(C(=O)C3CCCCN3)cc21,test_scaffolds
CCCN1CCOc2ccc(C(=O)C3CCCCN3)cc21,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)NCc1ccnc(-n2ccnc2)c1,test_scaffolds
CC(C)CN1CCOc2ccc(C(=O)C3CCCCN3)cc21,test_scaffolds
C=CCN1CCOc2ccc(C(=O)C3CCCCN3)cc21,test_scaffolds
CC(C)N1CCOc2ccc(C(=O)C3CCCCN3)cc21,test_scaffolds
CC1CN(C(C)C)c2cc(C(=O)C3CCCCN3)ccc2O1,test_scaffolds
CCN1CC(C)Oc2ccc(C(=O)C3CCCCN3)cc21,test_scaffolds
CCCN1CC(C)Oc2ccc(C(=O)C3CCCCN3)cc21,test_scaffolds
Cc1cnc2c(S(=O)(=O)NC(C)(CC(C)C)C(N)=O)cccc2c1,test_scaffolds
CC1CN(C)c2cc(C(=O)C3CCCCN3)ccc2O1,test_scaffolds
CN1CC(C)(C)Oc2ccc(C(=O)C3CCCCN3)cc21,test_scaffolds
CCN1CC(C)(C)Oc2ccc(C(=O)C3CCCCN3)cc21,test_scaffolds
CCC1CN(CC)c2cc(C(=O)C3CCCCN3)ccc2O1,test_scaffolds
Cc1nc2ccc(NC(=O)C(C)NC(N)=O)cc2o1,test_scaffolds
CCC(C)C(NC(N)=O)C(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
Cc1nc2ccc(NC(=O)CC(NC(N)=O)c3cccs3)cc2o1,test_scaffolds
CCC1CN(C)c2cc(C(=O)C3CCCCN3)ccc2O1,test_scaffolds
Cc1ccccc1C(CC(=O)NCC1CCCO1)NC(N)=O,test_scaffolds
CC(C)C1CN(C)c2cc(C(=O)C3CCCCN3)ccc2O1,test_scaffolds
O=C(OCC(F)(F)F)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
CC(=O)N1CC(C)Oc2ccc(C(=O)C3CCCCN3)cc21,test_scaffolds
CC(=O)N1CCOc2ccc(C(=O)C3CCCCN3)cc21,test_scaffolds
CCC(=O)N1CCOc2ccc(C(=O)C3CCCCN3)cc21,test_scaffolds
CC(=O)N1CCc2cc(C(=O)C3CCCCN3)ccc21,test_scaffolds
CCC(=O)N1CCc2cc(C(=O)C3CCCCN3)ccc21,test_scaffolds
CC(C)C(=O)N1CCc2cc(C(=O)C3CCCCN3)ccc21,test_scaffolds
CCCC(=O)N1CCc2cc(C(=O)C3CCCCN3)ccc21,test_scaffolds
COc1ccc(CNC(=O)c2ccc[nH]2)c(OC)c1,test_scaffolds
CS(=O)(=O)N1CCc2cc(C(=O)C3CCCCN3)ccc21,test_scaffolds
CCC(=O)N1c2ccc(C(=O)C3CCCCN3)cc2CC1C,test_scaffolds
CCC(NC(=O)NCC(C)(O)c1cc(C)oc1C)c1nccs1,test_scaffolds
CC(=O)N1c2ccc(C(=O)C3CCCCN3)cc2CC1C,test_scaffolds
CC(=O)N1CCCc2cc(C(=O)C3CCCCN3)ccc21,test_scaffolds
CCC(=O)N1CCCc2cc(C(=O)C3CCCCN3)ccc21,test_scaffolds
CC1CNc2cc(C(=O)C3CCCCN3)ccc2O1,test_scaffolds
CN1CC(NC(=O)NCc2ccc(-c3cccnc3)cc2)CCC1=O,test_scaffolds
CC1(C)CNc2cc(C(=O)C3CCCCN3)ccc2O1,test_scaffolds
CCC1CNc2cc(C(=O)C3CCCCN3)ccc2O1,test_scaffolds
N#Cc1cc(Br)cnc1NCc1ccncc1,test_scaffolds
COC(=O)CCCS(=O)(=O)N1CCC(c2nc(C)cs2)CC1,test_scaffolds
COc1ccc(OCCNc2ncccc2CO)cc1,test_scaffolds
Cc1sc2[nH]c(=O)n(CC(C)C#N)c(=O)c2c1C,test_scaffolds
CCc1cc2c(=O)n(CC(C)C#N)c(=O)[nH]c2s1,test_scaffolds
Cc1c(C(N)=O)sc2[nH]c(=O)n(CC(C)C#N)c(=O)c12,test_scaffolds
CC(C#N)Cn1c(=O)[nH]c2scc(-c3ccco3)c2c1=O,test_scaffolds
CCc1c(C)sc2[nH]c(=O)n(CC(C)C#N)c(=O)c12,test_scaffolds
CCCc1cc2c(=O)n(CC(C)C#N)c(=O)[nH]c2s1,test_scaffolds
CCCCc1cc2c(=O)n(CC(C)C#N)c(=O)[nH]c2s1,test_scaffolds
CC(C#N)Cn1c(=O)[nH]c2sc(C(C)C)cc2c1=O,test_scaffolds
CCOC(=O)c1sc2[nH]c(=O)n(CC#N)c(=O)c2c1C,test_scaffolds
Cc1c(C(=O)OC(C)C)sc2[nH]c(=O)n(CC#N)c(=O)c12,test_scaffolds
Cc1c(C(N)=O)sc2[nH]c(=O)n(CC#N)c(=O)c12,test_scaffolds
N#CCn1c(=O)[nH]c2scc(-c3ccco3)c2c1=O,test_scaffolds
CCCCc1cc2c(=O)n(CC#N)c(=O)[nH]c2s1,test_scaffolds
CCOC(=O)c1sc2[nH]c(=O)n(CCC#N)c(=O)c2c1C,test_scaffolds
Cc1c(C(N)=O)sc2[nH]c(=O)n(CCC#N)c(=O)c12,test_scaffolds
N#CCCn1c(=O)[nH]c2scc(-c3ccco3)c2c1=O,test_scaffolds
CCc1c(C)sc2[nH]c(=O)n(CCC#N)c(=O)c12,test_scaffolds
CCCc1cc2c(=O)n(CCC#N)c(=O)[nH]c2s1,test_scaffolds
CCCCc1cc2c(=O)n(CCC#N)c(=O)[nH]c2s1,test_scaffolds
CC(C)c1cc2c(=O)n(CCC#N)c(=O)[nH]c2s1,test_scaffolds
Cc1c(C(N)=O)sc2[nH]c(=O)n(CCO)c(=O)c12,test_scaffolds
O=c1[nH]c2scc(-c3ccco3)c2c(=O)n1CCO,test_scaffolds
CCc1c(C)sc2[nH]c(=O)n(CCO)c(=O)c12,test_scaffolds
CCCc1cc2c(=O)n(CCO)c(=O)[nH]c2s1,test_scaffolds
CCCCc1cc2c(=O)n(CCO)c(=O)[nH]c2s1,test_scaffolds
CC(C)c1cc2c(=O)n(CCO)c(=O)[nH]c2s1,test_scaffolds
Cc1sc2[nH]c(=O)n(CCCO)c(=O)c2c1C,test_scaffolds
CCc1cc2c(=O)n(CCCO)c(=O)[nH]c2s1,test_scaffolds
Cc1c(C(N)=O)sc2[nH]c(=O)n(CCCO)c(=O)c12,test_scaffolds
O=c1[nH]c2scc(-c3ccco3)c2c(=O)n1CCCO,test_scaffolds
CCc1c(C)sc2[nH]c(=O)n(CCCO)c(=O)c12,test_scaffolds
CCCc1cc2c(=O)n(CCCO)c(=O)[nH]c2s1,test_scaffolds
CCCCc1cc2c(=O)n(CCCO)c(=O)[nH]c2s1,test_scaffolds
CC(C)c1cc2c(=O)n(CCCO)c(=O)[nH]c2s1,test_scaffolds
Cc1sc2[nH]c(=O)n(CCCC#N)c(=O)c2c1C,test_scaffolds
CCc1cc2c(=O)n(CCCC#N)c(=O)[nH]c2s1,test_scaffolds
Cc1c(C(N)=O)sc2[nH]c(=O)n(CCCC#N)c(=O)c12,test_scaffolds
N#CCCCn1c(=O)[nH]c2scc(-c3ccco3)c2c1=O,test_scaffolds
CCc1c(C)sc2[nH]c(=O)n(CCCC#N)c(=O)c12,test_scaffolds
CCCc1cc2c(=O)n(CCCC#N)c(=O)[nH]c2s1,test_scaffolds
CCCCc1cc2c(=O)n(CCCC#N)c(=O)[nH]c2s1,test_scaffolds
CC(C)c1cc2c(=O)n(CCCC#N)c(=O)[nH]c2s1,test_scaffolds
CC(CNC(=O)N1CC2CC=CCC2C1)CN1CCOCC1,test_scaffolds
Cc1ccc(-c2n[nH]cc2CNCCc2n[nH]c(-c3ccco3)n2)o1,test_scaffolds
CN(CCc1ccccc1)C(=O)Cn1cc(C(F)(F)F)ccc1=O,test_scaffolds
Cc1nc2c(cnn2C(C)C)cc1C(=O)N(C)CCc1ccccc1,test_scaffolds
N#Cc1ccc(F)c(CNC(=O)NCc2ccc(O)c(F)c2)c1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NCc1ccc(C(C)(C)C)cc1,test_scaffolds
O=C1CCN(CC(=O)OCCc2ccccc2)CC1,test_scaffolds
CC(C)(C)c1ccc(CNC(=O)c2ccc[nH]2)cc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1ccc(C(C)(C)C)cc1,test_scaffolds
COc1cccc(CNC(=O)c2ccc[nH]2)c1OC,test_scaffolds
CC(NC(=O)c1ccccc1)C(=O)NCc1cccc2ccccc12,test_scaffolds
O=C(CCNC(=O)c1ccco1)NCc1cccc2ccccc12,test_scaffolds
O=C(NCc1cccc2ccccc12)C1CCOCC1,test_scaffolds
COc1ccc(C(=O)NCC(=O)NCc2cccc3ccccc23)cc1,test_scaffolds
O=C(CNC(=O)c1cccs1)NCc1cccc2ccccc12,test_scaffolds
Nc1c(-c2ccc3c(c2)OCO3)nc2cc(Cl)ccn12,test_scaffolds
O=C(CNC(=O)Cc1ccccc1)NCc1cccc2ccccc12,test_scaffolds
O=C(CNC(=O)COc1ccccc1)NCc1cccc2ccccc12,test_scaffolds
Nc1c(Cl)ccn2cc(-c3ccc4c(c3)OCO4)nc12,test_scaffolds
COc1ncccc1C(=O)NCc1cccc2ccccc12,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(C)C(C)c2ccccc2F)c1C,test_scaffolds
O=C(Nc1cc(CO)ccn1)C12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1ccc(CCCC(=O)Nc2cc(CO)ccn2)cc1,test_scaffolds
O=C(Nc1ncccc1CO)C12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1ccc(CCCC(=O)Nc2ncccc2CO)cc1,test_scaffolds
O=C(Nc1ccc(CO)cn1)C12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1ccc(CCCC(=O)Nc2ccc(CO)cn2)cc1,test_scaffolds
O=C(Nc1cccc(CO)n1)C12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1ccc(CCCC(=O)Nc2cccc(CO)n2)cc1,test_scaffolds
Cc1cccc(CN(C(=O)c2cc(C)oc2C)C2CC2)c1,test_scaffolds
Cc1cccc(CN(C(=O)C2CCOCC2)C2CC2)c1,test_scaffolds
CCc1ccc(CN(C(=O)C2CCOCC2)C2CC2)cc1,test_scaffolds
Cc1ccc(CNC(=O)c2cc3cnn(C(C)C)c3nc2C)c(C)c1,test_scaffolds
CN(C(=O)NCc1ccccc1OCC1CC1)C1CCC1,test_scaffolds
COc1ccc(CNC(=O)c2cccn2C)c(OC)c1OC,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(Cl)cc2)c(OC)c1OC,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(F)cc2)c(OC)c1OC,test_scaffolds
COc1ccc(CNC(=O)c2ccc[nH]2)c(OC)c1OC,test_scaffolds
CN(CCC#N)C(=O)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
CCC1CCC(NC(=O)Cn2c(=O)cnc3ccccc32)CC1,test_scaffolds
CC(CCNC(=O)C1COCCO1)c1cccc(C(F)(F)F)c1,test_scaffolds
CCCCN(C)C(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
Cc1noc(C)c1CC(=O)N(Cc1ccccc1)c1ccccn1,test_scaffolds
CN(C(=O)c1ccc(N2CCCC2=O)cc1)c1ccccn1,test_scaffolds
CN(C(=O)Cc1ccc(N2CCCC2=O)cc1)c1ccccn1,test_scaffolds
CN(C(=O)CCc1nc(-c2ccc(Cl)cc2)no1)c1ccccn1,test_scaffolds
Cn1c(SCCC(=O)Nc2cccc(F)c2)nnc1-c1ccco1,test_scaffolds
Nc1nc(SCCCc2nc(-c3ccncc3)no2)n[nH]1,test_scaffolds
CC(C)n1cnnc1SCC(=O)Oc1ccccc1Cl,test_scaffolds
CC(C)n1cnnc1SCC(=O)Oc1ccc(Cl)cc1,test_scaffolds
Cc1ccccc1OC(=O)CSc1nncn1C(C)C,test_scaffolds
COc1ccccc1OC(=O)CSc1nncn1C(C)C,test_scaffolds
COc1ccc(OC(=O)CSc2nncn2C(C)C)cc1,test_scaffolds
CCc1ccc(OC(=O)CSc2nncn2C(C)C)cc1,test_scaffolds
NC(=O)c1oc2ccccc2c1NC(=O)C1CC(=O)Nc2ccccc21,test_scaffolds
Cn1ccnc1CSc1nnc(-c2ccncc2)n1-c1ccccc1,test_scaffolds
Cn1ccnc1CSc1nnc(COc2ccc(Cl)cc2)n1C,test_scaffolds
CN(CCC#N)C(=O)c1occc1-c1ccccc1,test_scaffolds
NC(=O)C1CCCN1C(=O)c1cccc2ccccc12,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)Nc1ccccc1Cl,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)Nc1ccc(Cl)cc1Cl,test_scaffolds
CC(=O)c1ccc(OC(=O)C2CC(=O)N(C)C2c2cccnc2)cc1,test_scaffolds
CN1C(=O)CC(C(=O)Oc2ccc(Cl)cc2)C1c1cccnc1,test_scaffolds
Cc1ccc(OC(=O)C2CC(=O)N(C)C2c2cccnc2)cc1,test_scaffolds
Cc1ccccc1OC(=O)C1CC(=O)N(C)C1c1cccnc1,test_scaffolds
CN1C(=O)CC(C(=O)Oc2ccc(F)cc2)C1c1cccnc1,test_scaffolds
CN1C(=O)CC(C(=O)Oc2ccccc2)C1c1cccnc1,test_scaffolds
CN1C(=O)CC(C(=O)Oc2ccc(C#N)cc2)C1c1cccnc1,test_scaffolds
Cc1noc(COCC(=O)NCc2ccccn2)n1,test_scaffolds
COc1ccc(OC(=O)C2CC(=O)N(C)C2c2cccnc2)cc1,test_scaffolds
Cc1noc(COCC(=O)OCc2ccccc2)n1,test_scaffolds
Cc1noc(COCC(=O)OCc2ccccc2F)n1,test_scaffolds
Cc1noc(COCC(=O)OCc2ccccc2Cl)n1,test_scaffolds
Cc1ccc(C)c(OC(=O)C2CC(=O)N(C)C2c2cccnc2)c1,test_scaffolds
Cc1noc(COCC(=O)OCc2ccc(F)cc2)n1,test_scaffolds
Cc1noc(COCC(=O)Oc2ccc(Cl)c3ccccc23)n1,test_scaffolds
Cc1cc(OC(=O)C2CC(=O)N(C)C2c2cccnc2)ccc1Cl,test_scaffolds
Cc1ccc(Cl)c(OC(=O)C2CC(=O)N(C)C2c2cccnc2)c1,test_scaffolds
Cc1noc(COCC(=O)OC2CC3CC(C2C)C3(C)C)n1,test_scaffolds
COc1cc(C)ccc1OC(=O)C1CC(=O)N(C)C1c1cccnc1,test_scaffolds
CC(CC1CCCC1)C(=O)Nc1ccccc1C(=O)NC1CC1,test_scaffolds
CCn1cc(C(=O)N(Cc2ccccc2)Cc2ccco2)cn1,test_scaffolds
CCOc1ccc(OCC)c(NC(=O)c2ncoc2-c2ccco2)c1,test_scaffolds
CCC(CC1CCCC1)C(=O)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
CCC1CCC(NC(=O)c2ccn(C)c(=O)c2)CC1,test_scaffolds
Nc1cccc2oc(=O)n(CC(=O)N3CCCCCC3)c12,test_scaffolds
Nc1cccc2oc(=O)n(CC(=O)Nc3nccs3)c12,test_scaffolds
Cc1ccc(CN2CCOc3cccc(N)c32)cc1,test_scaffolds
Nc1cccc2c1N(Cc1ccc(Cl)cc1)CCO2,test_scaffolds
Nc1cccc2c1N(Cc1ccccc1Cl)CCO2,test_scaffolds
Nc1cccc2c1N(Cc1ccc(F)cc1)CCO2,test_scaffolds
Nc1cccc2c1N(Cc1cccc(Cl)c1)CCO2,test_scaffolds
COC(=O)c1ccc(CN2CCOc3cccc(N)c32)cc1,test_scaffolds
Nc1cccc2c1N(Cc1c(F)cccc1Cl)CCO2,test_scaffolds
Nc1cccc2c1N(Cc1ccccc1F)CCO2,test_scaffolds
Cc1ccccc1CN1CCOc2cccc(N)c21,test_scaffolds
COC(=O)c1cccc(CN2CCOc3cccc(N)c32)c1,test_scaffolds
N#Cc1ccccc1CN1CCOc2cccc(N)c21,test_scaffolds
CC(c1ccccc1)N1CCOc2cccc(N)c21,test_scaffolds
N#Cc1ccc(CN2CCOc3cccc(N)c32)cc1,test_scaffolds
Nc1cccc2c1N(Cc1cccc(F)c1)CCO2,test_scaffolds
N#Cc1cccc(CN2CCOc3cccc(N)c32)c1,test_scaffolds
COC(=O)C(c1ccccc1)N1CCOc2cccc(N)c21,test_scaffolds
CC1CN(Cc2ccccc2)c2c(N)cccc2O1,test_scaffolds
CC1CN(Cc2ccc(F)cc2)c2c(N)cccc2O1,test_scaffolds
CC1CN(Cc2ccccc2F)c2c(N)cccc2O1,test_scaffolds
CC1CN(Cc2ccccc2C#N)c2c(N)cccc2O1,test_scaffolds
CC1CN(Cc2ccc(C#N)cc2)c2c(N)cccc2O1,test_scaffolds
CC1CN(Cc2cccc(F)c2)c2c(N)cccc2O1,test_scaffolds
CC1CN(Cc2cccc(C#N)c2)c2c(N)cccc2O1,test_scaffolds
CCC1CN(Cc2ccccc2C#N)c2c(N)cccc2O1,test_scaffolds
CCC1CN(Cc2ccc(C#N)cc2)c2c(N)cccc2O1,test_scaffolds
CCC1CN(Cc2cccc(C#N)c2)c2c(N)cccc2O1,test_scaffolds
CC1(C)CN(Cc2ccccc2C#N)c2c(N)cccc2O1,test_scaffolds
CC1(C)CN(Cc2ccc(C#N)cc2)c2c(N)cccc2O1,test_scaffolds
CC1(C)CN(Cc2cccc(C#N)c2)c2c(N)cccc2O1,test_scaffolds
CCC(NC(=O)C(C)NC(=O)c1ccco1)c1cccc(Cl)c1,test_scaffolds
CC1Oc2cccc(N)c2N(CC(=O)N2CCOCC2)C1=O,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)NCc1ccc(C#N)cc1,test_scaffolds
Nc1cccc2c1N(CC(=O)N1CCOCC1)C(=O)CO2,test_scaffolds
Cc1ccc(NC(=O)CCC2CC2)cc1N1CCOC1=O,test_scaffolds
Cc1cccc2c1N(C(=O)Cn1nc3ccccn3c1=O)CCC2,test_scaffolds
CCOCC(=O)N(C)C(C)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
Nc1cccc2oc(C(Cl)(Cl)Cl)nc12,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)C(C)CC3CCCC3)ccc21,test_scaffolds
Cc1cc(C)c(C)c(OC(=O)C2CC(=O)N(C)C2c2cccnc2)c1,test_scaffolds
COc1ccc(OC)c(COC(=O)c2ccc(F)nc2)c1,test_scaffolds
CC(c1cccc(Cl)c1)N(C)C(=O)c1ccc[nH]1,test_scaffolds
CCn1cc(C(=O)Nc2c(C(N)=O)oc3ccccc23)cn1,test_scaffolds
NC(=O)c1oc2ccccc2c1NC(=O)c1ccc(F)nc1,test_scaffolds
CN(Cc1cc(Br)ccc1F)C(=O)c1ccc[nH]1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)c1cccn1C,test_scaffolds
CCOc1ccc(CC(=O)N(C)Cc2cccc(C#N)c2)cc1,test_scaffolds
CC(CC1CCCC1)C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2,test_scaffolds
CC(=O)Nc1ccc(CC(=O)N(C)Cc2cccc(C#N)c2)cc1,test_scaffolds
Cc1cc(OC(F)F)c(C(=O)Nc2nnc(C(C)C)s2)s1,test_scaffolds
CCOc1cc2c(cc1NC(=O)c1cnn(CC)c1)OC(C)C2,test_scaffolds
CC(c1ccccc1Cl)N(C)C(=O)c1cccn1C,test_scaffolds
Cc1cc(OC(F)F)c(C(=O)Nc2nncs2)s1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)N(C)C(C)c2ccccc2Cl)cc1,test_scaffolds
CC(c1ccccc1Cl)N(C)C(=O)c1ccc[nH]1,test_scaffolds
Cc1cc(NC(=O)c2ccc(F)nc2)nc2nc(C(F)(F)F)nn12,test_scaffolds
O=C(Nc1ccc(N2CCOCC2)nc1)c1ncoc1-c1ccco1,test_scaffolds
CN(C)c1ccc(NC(=O)C2CC(=O)N(C)C2c2cccnc2)cn1,test_scaffolds
CC(CC1CCCCC1)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1,test_scaffolds
COc1cc(CNC(=O)c2cc(C)ccc2-n2ccnc2)ccn1,test_scaffolds
CCc1cc(CNC(=O)N2CCCC(C)(C)CC2)on1,test_scaffolds
CCn1cc(C(=O)NC2(C(=O)OC)CCCC2)cn1,test_scaffolds
COC(=O)CC(NC1CC1)C(=O)c1ccc2ccccc2c1,test_scaffolds
CCn1cc(C(=O)Nc2ccccc2S(=O)(=O)N2CCCC2)cn1,test_scaffolds
COc1ccc(NC(=O)c2ccc(F)nc2)cc1OC1CCCC1,test_scaffolds
O=C(C1CC2C=CC1C2)N(Cc1cccs1)C1CC1,test_scaffolds
Cc1cc(OC(F)F)c(C(=O)Nc2nc(C3CC3)cs2)s1,test_scaffolds
CC(c1cc(F)ccc1F)N(C)C(=O)c1cccn1C,test_scaffolds
CC(=O)Nc1ccc(CC(=O)N(C)C(C)c2cc(F)ccc2F)cc1,test_scaffolds
COCCN1CC(C(=O)OC2CCCC2)CC1=O,test_scaffolds
COCCN1CC(C(=O)Nc2ccccc2N2CCCCC2)CC1=O,test_scaffolds
COc1ccc(Cc2noc(-c3cc(C)oc3C)n2)cc1,test_scaffolds
COc1ccc(Cc2noc(-c3cnc4ccc(C)cn4c3=O)n2)cc1,test_scaffolds
COc1ccc(Cc2noc(C3CCN(C(=O)C(C)C)CC3)n2)cc1,test_scaffolds
COc1ccc(Cc2noc(C=Cc3cccnc3)n2)cc1,test_scaffolds
COc1ccc(Cc2noc(-c3cnc4cc(C)ccn4c3=O)n2)cc1,test_scaffolds
O=C(CCOCC(F)(F)F)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
COc1ccc(Cc2noc(C3CCCO3)n2)cc1OC,test_scaffolds
COc1ccc(Cc2noc(C=Cc3cccnc3)n2)cc1OC,test_scaffolds
CCNC(=O)CCc1nc(-c2ccc(-n3nc(C)cc3C)nc2)no1,test_scaffolds
COCCCCc1nc(-c2ccc(-n3nc(C)cc3C)nc2)no1,test_scaffolds
Cc1cc(C)n(-c2ccc(-c3noc(C4CCCO4)n3)cn2)n1,test_scaffolds
COC(=O)NCc1nc(-c2ccc(-n3nc(C)cc3C)nc2)no1,test_scaffolds
CCc1nc(-c2ccc(-n3nc(C)cc3C)nc2)no1,test_scaffolds
CCn1nc(-c2nc(-c3ccc(OC)nc3)no2)ccc1=O,test_scaffolds
COc1ccc(-c2noc(Cc3ccc(-n4cccn4)cc3)n2)cn1,test_scaffolds
O=C(COc1ccc(F)cc1F)N1CCCC(C(F)(F)F)C1,test_scaffolds
COc1ccc(-c2noc(-c3coc4ccccc34)n2)cn1,test_scaffolds
COc1ccc(-c2noc(CCC(=O)c3cc(C)sc3C)n2)cn1,test_scaffolds
COCc1noc(Cc2ccc(-n3cccn3)cc2)n1,test_scaffolds
COCc1noc(-c2csc(-c3ccc(C)o3)n2)n1,test_scaffolds
Cc1cc(NC(=O)CCNC(=O)c2ccc3ccccc3c2)ccn1,test_scaffolds
COCCN1CC(C(=O)N=c2sccn2C)CC1=O,test_scaffolds
COC(=O)c1ccc(-c2noc(CCc3cccnc3)n2)cc1,test_scaffolds
c1csc(-c2nc(Cc3nc(-c4ccncc4)no3)co2)c1,test_scaffolds
CCCCn1nc(-c2nc(-c3ccncc3)no2)ccc1=O,test_scaffolds
Cc1c(-c2nc(-c3ccncc3)no2)cnn1-c1ccccc1,test_scaffolds
Fc1cccc(-n2ccc(-c3nc(-c4ccncc4)no3)n2)c1,test_scaffolds
c1cc(-c2noc(-c3ccc(Cn4ccnc4)cc3)n2)ccn1,test_scaffolds
CC(Cc1nc(-c2ccncc2)no1)NC(=O)C1CCCC1,test_scaffolds
c1ccc2c(c1)OCC(c1nc(-c3ccncc3)no1)O2,test_scaffolds
CCn1nc(-c2nc(-c3ccncc3)no2)ccc1=O,test_scaffolds
Cc1oc(-c2cccs2)nc1Cc1nc(-c2ccncc2)no1,test_scaffolds
Fc1cccc(CN2CCCC(c3nc(-c4ccncc4)no3)C2)c1,test_scaffolds
O=C1CCCc2[nH]c(=O)c(-c3nc(-c4ccncc4)no3)cc21,test_scaffolds
Cc1oc(-c2ccco2)nc1Cc1nc(-c2ccncc2)no1,test_scaffolds
Clc1ccccc1-n1cc(-c2nc(-c3ccncc3)no2)cn1,test_scaffolds
c1ccc(CN2CCCC(c3nc(-c4ccncc4)no3)C2)cc1,test_scaffolds
CCCOc1cn(-c2ccccc2)nc1-c1nc(-c2ccncc2)no1,test_scaffolds
Cc1cc(-c2nc(-c3ccncc3)no2)nn1-c1ccccc1,test_scaffolds
N#Cc1ccccc1OCc1ccc(-c2nc(-c3ccncc3)no2)o1,test_scaffolds
Cc1ccccc1-n1ncc(-c2nc(-c3ccncc3)no2)c1C,test_scaffolds
COc1ccccc1OCc1ccc(-c2nc(-c3ccncc3)no2)o1,test_scaffolds
Clc1ccccc1-n1ccc(-c2nc(-c3ccncc3)no2)n1,test_scaffolds
CC(=O)NCc1ccc(-c2nc(-c3ccncc3)no2)s1,test_scaffolds
c1csc(-c2cc(-c3nc(-c4ccncc4)no3)n[nH]2)c1,test_scaffolds
CC(C)Cc1cc(C(=O)N(C)Cc2nc(C(F)(F)F)cs2)[nH]n1,test_scaffolds
Clc1ccc(-n2cc(-c3nc(-c4ccncc4)no3)cn2)cc1,test_scaffolds
Cc1nc(-c2ccccc2)ccc1-c1nc(-c2ccncc2)no1,test_scaffolds
Fc1ccc(-n2ccc(-c3nc(-c4ccncc4)no3)n2)cc1,test_scaffolds
CN(Cc1nc(C(F)(F)F)cs1)C(=O)CSc1ccncc1,test_scaffolds
Cc1nc2cc(-c3nc(-c4ccncc4)no3)ccc2n1C,test_scaffolds
Cc1ccc(C(=O)N2CCCC(c3nc(-c4ccncc4)no3)C2)cc1,test_scaffolds
CCc1ccsc1-c1nc(-c2ccncc2)no1,test_scaffolds
Cc1c(-c2nc(-c3ccncc3)no2)cnn1-c1ccc(F)cc1,test_scaffolds
c1ccc2c(Cc3nc(-c4ccncc4)no3)n[nH]c2c1,test_scaffolds
CC1(C)CC(=O)c2cc(-c3nc(-c4ccncc4)no3)c(=O)[nH]c2C1,test_scaffolds
COC(=O)c1ccc(-c2nc(-c3ccncc3)no2)s1,test_scaffolds
Cc1cc(C)n2nc(Cc3nc(-c4ccncc4)no3)nc2n1,test_scaffolds
CCc1sc(-c2nc(-c3ccncc3)no2)cc1C,test_scaffolds
Cc1c(-c2nc(-c3ccncc3)no2)cnn1-c1cccc(Cl)c1,test_scaffolds
O=S1(=O)CCCN1c1ccc(-c2nc(-c3ccncc3)no2)cc1,test_scaffolds
Cc1nn(-c2ccccc2)cc1-c1nc(-c2ccncc2)no1,test_scaffolds
O=C(NCCCc1nc(-c2ccncc2)no1)c1ccco1,test_scaffolds
Cc1ccccc1-n1cc(-c2nc(-c3ccncc3)no2)cn1,test_scaffolds
Cc1c(-c2nc(-c3ccncc3)no2)cnn1-c1ccccc1Cl,test_scaffolds
Cc1ccc(=O)n(Cc2nc(-c3ccncc3)no2)n1,test_scaffolds
N#Cc1ccc(OCc2ccc(-c3nc(-c4ccncc4)no3)o2)cc1,test_scaffolds
CCn1c(=O)n(Cc2nc(-c3ccncc3)no2)c2ccccc21,test_scaffolds
CCOC(=O)c1cc(C)n(Cc2nc(-c3ccncc3)no2)c1C,test_scaffolds
COC(C(=O)N(C)Cc1nc(C(F)(F)F)cs1)c1ccccc1,test_scaffolds
c1cc(-c2noc(-c3ccc(OCC4CC4)nc3)n2)ccn1,test_scaffolds
Brc1ccsc1-c1nc(-c2ccncc2)no1,test_scaffolds
Cc1c(-c2nc(-c3ccncc3)no2)cnn1-c1ccccc1F,test_scaffolds
Cn1nnnc1SCCc1nc(-c2ccncc2)no1,test_scaffolds
Clc1cccc(-n2ccc(-c3nc(-c4ccncc4)no3)n2)c1,test_scaffolds
NC(=O)c1csc(-c2nc(-c3ccncc3)no2)c1,test_scaffolds
Cn1c(=O)n(Cc2nc(-c3ccncc3)no2)c2ccccc21,test_scaffolds
c1cc(OCC2CCCO2)cc(-c2nc(-c3ccncc3)no2)c1,test_scaffolds
Cn1c(=O)c2c(ncn2Cc2nc(-c3ccncc3)no2)n(C)c1=O,test_scaffolds
CCCn1nc(-c2nc(-c3ccncc3)no2)ccc1=O,test_scaffolds
Fc1ccccc1-n1ccc(-c2nc(-c3ccncc3)no2)n1,test_scaffolds
c1ccc(-n2ccc(-c3nc(-c4ccncc4)no3)n2)cc1,test_scaffolds
Cn1nc(-c2nc(-c3ccncc3)no2)ccc1=O,test_scaffolds
O=c1c(-c2nc(-c3ccncc3)no2)cnc2ccccn12,test_scaffolds
c1ccc(-n2cc(-c3nc(-c4ccncc4)no3)cn2)cc1,test_scaffolds
Cc1nc2ccc(NC(=O)CCOCC(F)(F)F)cc2o1,test_scaffolds
O=C(Cn1nnc(-c2ccsc2)n1)N1CCC2(CC1)OCCO2,test_scaffolds
COC(=O)CC(NC1CCCCC1)C(=O)c1cccs1,test_scaffolds
CCn1cc(C(=O)Nc2ccc(-n3cccn3)cc2C(F)(F)F)cn1,test_scaffolds
CCn1cc(C(=O)Nc2cc3c(cc2Cl)NC(=O)CO3)cn1,test_scaffolds
CCn1cc(C(=O)Nc2c(C)cccc2C(=O)N2CCCC2)cn1,test_scaffolds
COC(=O)c1n[nH]c2ccc(NC(=O)c3ccnc4ccccc34)cc12,test_scaffolds
CN(CCc1ccccc1)C(=O)c1ccccc1-n1cnnn1,test_scaffolds
CCn1cc(C(=O)N(C)CCCOc2ccc(F)cc2)cn1,test_scaffolds
COc1ccc(OC)c(CN(C)C(=O)c2cccn2C)c1,test_scaffolds
COc1ccc(OC)c(CN(C)C(=O)Cc2cccc(F)c2)c1,test_scaffolds
COc1ccc(OC)c(CN(C)C(=O)Cc2ccccc2OC)c1,test_scaffolds
COc1ccc(OC)c(CN(C)C(=O)C(C)NC(=O)c2ccco2)c1,test_scaffolds
COc1ccc(OC)c(CN(C)C(=O)Cc2ccc(F)cc2)c1,test_scaffolds
COc1ccc(OC)c(CN(C)C(=O)C2CC2C)c1,test_scaffolds
COc1ccc(OC)c(CN(C)C(=O)Cc2ccccc2F)c1,test_scaffolds
COc1cccc(CC(=O)N(C)Cc2cc(OC)ccc2OC)c1,test_scaffolds
COc1ccc(OC)c(CN(C)C(=O)c2cc(Cl)c[nH]2)c1,test_scaffolds
COc1ccc(OC)c(CN(C)C(=O)Cc2c(C)nn(C)c2C)c1,test_scaffolds
COc1ccc(OC)c(CN(C)C(=O)Cc2ccc(C)c(OC)c2)c1,test_scaffolds
CC(C)(C)c1ccc(CNC(=O)Cn2nc3ccccn3c2=O)cc1,test_scaffolds
CC(NC(=O)NCCc1csc(N2CCCC2)n1)c1cnn(C)c1,test_scaffolds
CC(C)(C)c1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)Cc1ccc(NC(C)=O)cc1,test_scaffolds
CCN(Cc1ccccc1C)C(=O)c1cccn1C,test_scaffolds
CC(NC(=O)N1CCCCCC1c1ccco1)c1cnn(C)c1,test_scaffolds
CCn1cc(C(=O)Nc2ccc(OCC(F)(F)F)nc2)cn1,test_scaffolds
O=C(NCc1cccc2ccccc12)c1cccc(-n2cnnn2)c1,test_scaffolds
O=C(CCn1cnc2ccccc21)NCc1cccc2ccccc12,test_scaffolds
CC(c1ccccc1F)N(C)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
CCN(Cc1cccc(Cl)c1)C(=O)c1ccc[nH]1,test_scaffolds
Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)c1ccc(F)nc1,test_scaffolds
CC(c1ccccc1Cl)N(C(=O)c1cnccn1)C1CC1,test_scaffolds
CC(c1ccccc1Cl)N(C(=O)C1CCOCC1)C1CC1,test_scaffolds
CC(c1ccccc1Cl)N(C(=O)c1ccoc1)C1CC1,test_scaffolds
CCCN(Cc1ccc(C#N)cc1)C(=O)c1ccc[nH]1,test_scaffolds
CCC1CCC(NC(=O)CSc2nnnn2C2CCCC2)CC1,test_scaffolds
COCCN(Cc1ccc(C#N)cc1)C(=O)C1CC1,test_scaffolds
COCCN(Cc1ccc(C#N)cc1)C(=O)Cc1c[nH]c2ccccc12,test_scaffolds
COCCN(Cc1ccc(C#N)cc1)C(=O)C1CC1C,test_scaffolds
COCCN(Cc1ccc(C#N)cc1)C(=O)Cc1ccccc1F,test_scaffolds
COCCN(Cc1ccc(C#N)cc1)C(=O)c1ccc[nH]1,test_scaffolds
COCCN(Cc1ccc(C#N)cc1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
O=C(NCCc1csc(N2CCCC2)n1)N1CCCC1CO,test_scaffolds
CCn1cc(C(=O)Nc2cc(-n3cnnn3)ccc2F)cn1,test_scaffolds
Cc1noc(COCC(=O)Nc2cccc(Cl)c2-n2cccn2)n1,test_scaffolds
Cc1ccc(NC(=O)C2CCCN(C(=O)c3ccc(F)nc3)C2)nc1,test_scaffolds
CC(=O)N1CCc2ccccc2C1CC(=O)N1CCN(C(C)C)CC1,test_scaffolds
CNc1snc(C)c1C(=O)N1CCN(C(C)C)CC1,test_scaffolds
Cc1oc(C)c(C(=O)N2CCN(C(C)C)CC2)c1C,test_scaffolds
CC(C)N1CCN(C(=O)c2cccn2Cc2ccccc2)CC1,test_scaffolds
CCn1cc(C(=O)N(C)CCCOc2cccc(Cl)c2)cn1,test_scaffolds
Cn1nc(C(=O)N2CCN(C(=O)C(C)(C)C)CC2)ccc1=O,test_scaffolds
Cc1noc(COCC(=O)N(c2ccccc2)C2CCCCC2)n1,test_scaffolds
CCn1cc(C(=O)Nc2ccc(-n3nccc3C(F)(F)F)cc2)cn1,test_scaffolds
CCn1cc(C(=O)Nc2ccc(Oc3cccnc3)c(C)c2)cn1,test_scaffolds
CC1CCCC(N(C)C(=O)c2cncn2-c2ccccc2)C1,test_scaffolds
COCc1cccc(NC(=O)CCOc2ccccc2F)c1,test_scaffolds
CC(c1ccco1)N(C)C(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
Cc1nc(C)c(CCC(=O)N(C)C(C)c2ccco2)c(=O)[nH]1,test_scaffolds
CC(c1ccco1)N(C)C(=O)c1cccc2ncccc12,test_scaffolds
CC1CN(C(=O)c2ccc(OCc3ccccc3)cc2)C(C)CO1,test_scaffolds
CCCc1cc(C(=O)N2CC(C)OCC2C)sc1C,test_scaffolds
CC(NC(=O)c1ccc(F)nc1)c1cccc(N2CCCC2=O)c1,test_scaffolds
CCn1cc(C(=O)NC(C)c2ccc(N3CCCC3=O)cc2)cn1,test_scaffolds
CN1C(=O)Cc2cc(-c3nc4cc(CO)ccn4c3N)ccc21,test_scaffolds
Nc1c(-c2ccc3c(c2)CC(=O)N3)nc2cc(CO)ccn12,test_scaffolds
Cc1noc(COCC(=O)N2CCC(c3ccccc3)C2)n1,test_scaffolds
CCn1cc(C(=O)N2CCCC2c2nc3ccc(C)cc3[nH]2)cn1,test_scaffolds
CC(CC1CCCC1)C(=O)N1c2ccccc2CC1C(N)=O,test_scaffolds
CCn1cc(C(=O)N2CCC(OC3CCCCC3)CC2)cn1,test_scaffolds
Cc1c(NC(=O)c2ccc(F)nc2)cccc1C(=O)Nc1ccccc1,test_scaffolds
CC(CC1CCCCC1)C(=O)NCC1CCN(S(C)(=O)=O)CC1,test_scaffolds
CN1C(=O)Cc2cc(-c3nc4ccccn4c3N)ccc21,test_scaffolds
Nc1c(-c2ccc3c(c2)CC(=O)N3)nc2ccccn12,test_scaffolds
CN1C(=O)CC(C(=O)Oc2cc(F)cc(F)c2)C1c1cccnc1,test_scaffolds
Nc1c(-c2ccc3c(c2)CC(=O)N3)nc2c(CO)cccn12,test_scaffolds
Nc1c(-c2ccc3c(c2)CC(=O)N3)nc2ccc(CO)cn12,test_scaffolds
Nc1c(-c2ccc3c(c2)OCO3)nc2ccc(F)cn12,test_scaffolds
Nc1c(-c2ccc3c(c2)CCC3)nc2ccc(F)cn12,test_scaffolds
CN1C(=O)Cc2cc(-c3nc4ccc(F)cn4c3N)ccc21,test_scaffolds
Nc1c(-c2ccc3c(c2)CC(=O)N3)nc2ccc(F)cn12,test_scaffolds
Nc1c(-c2ccc3c(c2)CC(=O)N3)nc2ccc(Cl)cn12,test_scaffolds
Nc1c(-c2ccc3c(c2)CC(=O)N3)nc2cc(Cl)ccn12,test_scaffolds
CC(CC1CCCC1)C(=O)NCC(=O)Nc1cccc2cccnc12,test_scaffolds
OCc1ccc2nc(-c3ccc4c(c3)CCC4)cn2c1,test_scaffolds
CCn1cc(C(=O)Oc2cccc(Oc3ncccn3)c2)cn1,test_scaffolds
Cc1cc(C#N)ccc1OC(=O)C1CC(=O)N(C)C1c1cccnc1,test_scaffolds
CCn1cc(C(=O)N2CCCC2c2nc3ccccc3n2CC)cn1,test_scaffolds
Cc1noc(COCC(=O)NC(C)c2oc3ccc(F)cc3c2C)n1,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)c3ccc4[nH]cnc4c3)ccc21,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CC(C)Cc3ccccc32)cc1,test_scaffolds
CN(C)c1cccc(C(=O)NCC(O)c2cccs2)c1,test_scaffolds
CN(C)c1ccc(C(=O)NCC(O)c2cccs2)cc1,test_scaffolds
O=C(NCC(O)c1cccs1)c1ccccc1Br,test_scaffolds
O=C(NCC(O)c1cccs1)c1cccc(Br)c1,test_scaffolds
O=C(NCC(O)c1cccs1)c1ccc(Br)cc1,test_scaffolds
N#Cc1cccc(C(=O)NCC(O)c2cccs2)c1,test_scaffolds
O=C(NCC(O)c1cccs1)c1ccc(Cl)c(Cl)c1,test_scaffolds
COc1cc(C(=O)NCC(O)c2cccs2)cc(OC)c1OC,test_scaffolds
O=C(NCC(O)c1cccs1)c1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(NCC(O)c1cccs1)c1ccc(Cl)cc1Cl,test_scaffolds
CCc1ccc(S(=O)(=O)NCC(O)c2cccs2)s1,test_scaffolds
CCn1cc(C(=O)OCC(=O)N2c3ccccc3CC2C)cn1,test_scaffolds
CCn1cc(C(=O)OCC(=O)N2CCc3ccccc32)cn1,test_scaffolds
CCN(Cc1cccc2c1OCO2)C(=O)c1ncoc1-c1ccco1,test_scaffolds
O=C(Nc1ccccc1NC(=O)c1cccs1)c1ccc(F)nc1,test_scaffolds
CCn1cc(C(=O)NCC2(c3ccccc3C)CC2)cn1,test_scaffolds
CCn1cc(C(=O)Nc2ccc(CN3CCc4ccccc43)cc2)cn1,test_scaffolds
CCn1cc(C(=O)Nc2ccc(-n3cccn3)c(Cl)c2)cn1,test_scaffolds
Cc1occc1C(=O)NC1CCN(C(=O)c2ccc(F)nc2)CC1,test_scaffolds
CCn1cc(C(=O)NCC2(c3cccc(C(F)(F)F)c3)CC2)cn1,test_scaffolds
CCn1cc(C(=O)Nc2ccc(NC(=O)OC(C)(C)C)nc2)cn1,test_scaffolds
CCN(C(=O)c1sc(C)cc1OC(F)F)c1cccnc1,test_scaffolds
Cn1cc(C(=O)Nc2cccc(OC(=O)c3ccc(F)nc3)c2)cn1,test_scaffolds
CCn1cc(C(=O)Nc2ccc(Cn3ccnc3C)cc2)cn1,test_scaffolds
CN1C(=O)CC(C(=O)Oc2cccc(F)c2F)C1c1cccnc1,test_scaffolds
CCn1cc(C(=O)NC2CCCC2CCC(C)C)cn1,test_scaffolds
Cc1ccc(-n2ccnc2)c(C(=O)Nc2ccnc3ccnn23)c1,test_scaffolds
CCn1cc(C(=O)Nc2cccnc2OCCOC)cn1,test_scaffolds
CCn1cc(C(=O)Nc2ccc(OCc3cccc(C#N)c3)cc2)cn1,test_scaffolds
CCn1cc(C(=O)Nc2ncccc2OCC2CCCCC2)cn1,test_scaffolds
CCn1cc(C(=O)Nc2nc3c(OC)cc(F)cc3s2)cn1,test_scaffolds
CCn1cc(C(=O)Nc2ccc(OCC(F)(F)C(F)F)nc2)cn1,test_scaffolds
CCC(NC(=O)c1ccc(F)nc1)c1nc(C)cs1,test_scaffolds
CCOC(=O)c1ccccc1N(C)C(=O)c1ncoc1-c1ccco1,test_scaffolds
Cc1noc(COCC(=O)Nc2cc(F)ccc2-n2cccn2)n1,test_scaffolds
CCC1C(=O)NCCN1C(=O)C(C)CC1CCCC1,test_scaffolds
CCn1cc(C(=O)Nc2nnc(Cc3ccc(F)cc3)s2)cn1,test_scaffolds
CCC(c1ccccc1)c1nnc(NC(=O)c2cnn(CC)c2)s1,test_scaffolds
CCn1cc(C(=O)Nc2nnc(Cc3ccc(OC)cc3)s2)cn1,test_scaffolds
CCn1cc(C(=O)Nc2nnc(Cc3cccc(F)c3)s2)cn1,test_scaffolds
CCn1cc(C(=O)Nc2nnc(Cc3ccccc3F)s2)cn1,test_scaffolds
CCn1cc(C(=O)NC(C)C(=O)N2CCCCC2)cn1,test_scaffolds
CC(CC1CCCC1)C(=O)Nc1cc(C2CC2)nn1-c1ncccn1,test_scaffolds
Cc1noc(COCC(=O)NCC2(C)CCCC2)n1,test_scaffolds
CCn1cc(C(=O)Nc2ccc(NC(=O)C3CC3)nc2)cn1,test_scaffolds
CCn1cc(C(=O)NC2CCN(c3ccccc3)C2=O)cn1,test_scaffolds
O=C(Nc1ccc(Oc2ccccc2)cn1)c1ccc(F)nc1,test_scaffolds
O=C(NCCCNC(=O)c1ccc(F)nc1)c1ccc(F)cc1,test_scaffolds
O=C(NCCCNC(=O)c1cccc(F)c1)c1ccc(F)nc1,test_scaffolds
CCn1cc(C(=O)NC2CCN(c3ccccc3F)C2=O)cn1,test_scaffolds
Cc1cc(S(=O)(=O)N2CC(=O)N(C)c3ccccc32)ccc1F,test_scaffolds
CCn1cc(C(=O)NC2(c3ccccc3)CCCCC2)cn1,test_scaffolds
COC(=O)N1CCCC(C(=O)N(C)C2CCc3ccccc3C2)C1,test_scaffolds
CN(C(=O)c1ccc(-n2cccn2)c(F)c1)C1CCc2ccccc2C1,test_scaffolds
CCC(=O)N1CCCC(C(=O)N(C)C2CCc3ccccc3C2)C1,test_scaffolds
CN(C(=O)c1cn(-c2ccccc2)nn1)C1CCc2ccccc2C1,test_scaffolds
CN(C(=O)c1ccccn1)C1CCc2ccccc2C1,test_scaffolds
CN(C(=O)c1cnc2sccn2c1=O)C1CCc2ccccc2C1,test_scaffolds
CCOC1CC(NC(=O)N2CCC(n3cncn3)CC2)C12CCC2,test_scaffolds
CN(C(=O)c1cccc(-n2cnnn2)c1)C1CCc2ccccc2C1,test_scaffolds
CN(C(=O)c1ccc(C#N)cn1)C1CCc2ccccc2C1,test_scaffolds
Cc1noc(C)c1C(C)C(=O)N(C)C1CCc2ccccc2C1,test_scaffolds
Cc1cnn(-c2ccc(C(=O)N(C)C3CCc4ccccc4C3)cc2)c1,test_scaffolds
CCOC(=O)N1CCCC(C(=O)N(C)C2CCc3ccccc3C2)C1,test_scaffolds
CN(C(=O)C1CCCO1)C1CCc2ccccc2C1,test_scaffolds
COc1ccccc1CC(=O)NC(C)c1cc(OC)c(OC)cc1F,test_scaffolds
COc1cc(F)c(C(C)NC(=O)C2CC2C)cc1OC,test_scaffolds
COc1cc(F)c(C(C)NC(=O)Cc2cccc(C)c2)cc1OC,test_scaffolds
COc1cc(F)c(C(C)NC(=O)Cc2ccc(F)cc2)cc1OC,test_scaffolds
COc1cc(F)c(C(C)NC(=O)C2CC2)cc1OC,test_scaffolds
COc1cc(F)c(C(C)NC(=O)C2COc3ccccc32)cc1OC,test_scaffolds
COc1cc(F)c(C(C)NC(=O)C(OC)c2ccccc2)cc1OC,test_scaffolds
COc1cc(F)c(C(C)NC(=O)Cc2c(C)nn(C)c2C)cc1OC,test_scaffolds
COc1ccc(CC(=O)NC(C)c2cc(OC)c(OC)cc2F)cc1,test_scaffolds
COc1cccc(CC(=O)NC(C)c2cc(OC)c(OC)cc2F)c1,test_scaffolds
COc1cc(F)c(C(C)NC(=O)Cc2ccccc2F)cc1OC,test_scaffolds
Cc1noc(COCC(=O)NCc2cc(C)oc2C)n1,test_scaffolds
CCOc1cccc(C(=O)NCc2cc(C)oc2C)c1,test_scaffolds
CCCS(=O)(=O)c1ccccc1C(=O)NCc1cc(C)oc1C,test_scaffolds
C=CCOc1ccc(C(=O)NCc2cc(C)oc2C)cc1,test_scaffolds
Cc1cc(CNC(=O)C2CCCN(C(=O)c3cccs3)C2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccccc2OCC(N)=O)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(OC(F)F)cc2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccnc3ccccc23)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2cc(F)ccc2F)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(C(=O)N(C)C)cc2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2cc(F)c(F)c(F)c2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2cccc(F)c2F)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccccc2S(=O)(=O)C(C)C)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)CCc2nc(-c3ccsc3)no2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(N3CCCS3(=O)=O)cc2)c(C)o1,test_scaffolds
CC(=O)NCc1ccc(C(=O)NCc2cc(C)oc2C)cc1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(C(F)(F)F)nc2)c(C)o1,test_scaffolds
Cc1ccc(S(=O)(=O)CCC(=O)NCc2cc(C)oc2C)cc1,test_scaffolds
CCOc1ccc(C(=O)NCc2cc(C)oc2C)cc1OC,test_scaffolds
Cc1cc(CNC(=O)c2ccc(Cl)c(S(C)(=O)=O)c2)c(C)o1,test_scaffolds
COc1cccc(C(=O)NCc2cc(C)oc2C)c1OC(F)F,test_scaffolds
Cc1cc(CNC(=O)Cc2ccc(-n3cnnn3)cc2)c(C)o1,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)NCc1cc(C)oc1C,test_scaffolds
CCOc1ncccc1C(=O)NCc1cc(C)oc1C,test_scaffolds
Cc1cc(CNC(=O)c2cccc(S(C)(=O)=O)c2)c(C)o1,test_scaffolds
CCOc1c(Cl)cc(C(=O)NCc2cc(C)oc2C)cc1OC,test_scaffolds
COc1cc(C(=O)NCc2cc(C)oc2C)cc(OC)c1C,test_scaffolds
COC(=O)Nc1cccc(C(=O)NCc2cc(C)oc2C)c1,test_scaffolds
Cc1cc(CNC(=O)c2cnc(-c3ccccc3)nc2)c(C)o1,test_scaffolds
Cc1ccc(C(=O)NCc2cc(C)oc2C)c(C)n1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCc2cc(C)oc2C)ccc1F,test_scaffolds
COCCOc1ncccc1C(=O)NCc1cc(C)oc1C,test_scaffolds
CSc1ccc(C(=O)NCc2cc(C)oc2C)cn1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(-c3ccco3)nc2C)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(Br)cc2Cl)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2cccnc2OCC(F)(F)F)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccccc2SCC(N)=O)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(Br)cc2F)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2cc(F)ccc2C)c(C)o1,test_scaffolds
COCc1ccc(C(=O)NCc2cc(C)oc2C)cc1,test_scaffolds
Cc1cc(CNC(=O)c2cc(F)c(Cl)cc2Cl)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)CCCNC(=O)c2cccs2)c(C)o1,test_scaffolds
COc1cc(C(=O)NCc2cc(C)oc2C)cc(Cl)c1OC,test_scaffolds
CCN(CC)C(=O)c1ccc(C(=O)NCc2cc(C)oc2C)cc1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCc2cc(C)oc2C)ccc1C,test_scaffolds
COc1ccc(C(=O)NCc2cc(C)oc2C)cc1OC(F)F,test_scaffolds
Cc1cc(CNC(=O)c2ccc(-c3ccccc3)[nH]c2=O)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(NC(=O)C(C)C)cc2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)Cc2csc(N3CCCC3=O)n2)c(C)o1,test_scaffolds
Cn1cc(N2CCCC(NC(=O)NCC(O)C3CC3)C2)cn1,test_scaffolds
Cc1cc(CNC(=O)c2cccc(OC(F)F)c2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccccc2S(C)(=O)=O)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(F)c(C)c2)c(C)o1,test_scaffolds
COc1cc(Cl)ccc1C(=O)NCc1cc(C)oc1C,test_scaffolds
Cc1cc(CNC(=O)c2cc(F)ccc2Br)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccccc2-c2ccccc2C#N)c(C)o1,test_scaffolds
CC(=O)Nc1cccc(C(=O)NCc2cc(C)oc2C)c1,test_scaffolds
Cc1cc(C)n2nc(C(=O)NCc3cc(C)oc3C)nc2n1,test_scaffolds
Cc1cc(CNC(=O)c2ccccc2SC(C)C)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)Cc2ccc(C)s2)c(C)o1,test_scaffolds
CCN(C)c1ccc(C(=O)NCc2cc(C)oc2C)cc1,test_scaffolds
Cc1cc(CNC(=O)CCNC(=O)Cc2ccccc2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(C)c(F)c2)c(C)o1,test_scaffolds
CSc1nc(C)c(CCC(=O)NCc2cc(C)oc2C)c(C)n1,test_scaffolds
CCN(CC)c1ccc(C(=O)NCc2cc(C)oc2C)cn1,test_scaffolds
COCCOc1cccc(C(=O)NCc2cc(C)oc2C)c1,test_scaffolds
Cc1cc(CNC(=O)C2COc3ccccc32)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccccc2OC(C)C)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccc3cc[nH]c3c2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(OCC(F)(F)F)nc2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(F)cc2Br)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccccc2SCC(=O)N(C)C)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2cc(F)c(F)cc2Cl)c(C)o1,test_scaffolds
CC(C)(C)NC(=O)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
O=C(NC1CC1C1CCCCC1)N1CCCC1CO,test_scaffolds
CCOc1cc(CNC(=O)C2CCCN2C(=O)C2CC2)ccc1OC,test_scaffolds
CCOc1cc(CNC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1OC,test_scaffolds
CCOc1cc(CNC(=O)Cc2ccccc2Cl)ccc1OC,test_scaffolds
CCOc1cc(CNC(=O)Cc2cccc(Cl)c2)ccc1OC,test_scaffolds
CCOc1cc(CNC(=O)C2CC2C)ccc1OC,test_scaffolds
CCOc1cc(CNC(=O)Cc2ccc(Cl)cc2)ccc1OC,test_scaffolds
CCOc1cc(CNC(=O)Cc2cccc(F)c2)ccc1OC,test_scaffolds
CCOc1cc(CNC(=O)Cc2cccc(C)c2)ccc1OC,test_scaffolds
CCOc1cc(CNC(=O)Cc2ccccc2C)ccc1OC,test_scaffolds
CCOc1cc(CNC(=O)Cc2c[nH]c3ccccc23)ccc1OC,test_scaffolds
CCOc1cc(CNC(=O)C2COc3ccccc32)ccc1OC,test_scaffolds
CCOc1cc(CNC(=O)Cc2c(C)nn(C)c2C)ccc1OC,test_scaffolds
CCOc1cc(CNC(=O)Cc2ccccc2F)ccc1OC,test_scaffolds
O=C(c1cc(-c2cccnc2)[nH]n1)N1CCC2(CC1)OCCO2,test_scaffolds
Cc1ccc(C2CC2C(=O)Nc2ccc(S(C)(=O)=O)cc2C)s1,test_scaffolds
Cc1cc(S(C)(=O)=O)ccc1NC(=O)c1cccc2ncccc12,test_scaffolds
Cc1cc(S(C)(=O)=O)ccc1NC(=O)c1c(C)nn2cccnc12,test_scaffolds
Cc1cc(S(C)(=O)=O)ccc1NC(=O)C1CCCCC1,test_scaffolds
Cc1cc(S(C)(=O)=O)ccc1NC(=O)c1coc2ccccc12,test_scaffolds
Cc1cc(S(C)(=O)=O)ccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
Cc1cc(S(C)(=O)=O)ccc1NC(=O)CCOc1ccccc1,test_scaffolds
Cc1cc(S(C)(=O)=O)ccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
O=C(NCCOc1cccnc1)c1ccc(-c2ccco2)[nH]c1=O,test_scaffolds
O=C(NCCOc1cccnc1)C1CC(=O)N(Cc2ccccn2)C1,test_scaffolds
O=C(NCCOc1cccnc1)c1cccc2c1OCO2,test_scaffolds
O=C(NCCOc1cccnc1)C1CC1c1ccccc1Cl,test_scaffolds
O=C(NCCOc1cccnc1)C1(c2ccccc2)CCC1,test_scaffolds
Cc1ccc2c(CC(=O)NCCOc3cccnc3)coc2c1,test_scaffolds
Cc1ccc(C)n1-c1c(C(=O)NCCOc2cccnc2)cnn1C,test_scaffolds
O=C(NCCOc1cccnc1)C1CC1c1ccc(F)cc1,test_scaffolds
Cc1nc(C)c(CCC(=O)NCCOc2cccnc2)c(=O)[nH]1,test_scaffolds
O=C(NCCOc1cccnc1)c1ccccc1-n1cnnn1,test_scaffolds
Cc1cc2occ(CC(=O)NCCOc3cccnc3)c2cc1C,test_scaffolds
Cn1nnc2cc(C(=O)NCCOc3cccnc3)ccc21,test_scaffolds
COc1ccccc1C1CC1C(=O)NCCOc1cccnc1,test_scaffolds
O=C(NCCOc1cccnc1)C1(c2ccc(F)cc2)CCC1,test_scaffolds
O=C(NCCOc1cccnc1)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
Cc1ccc2c(CC(=O)NCCOc3cccnc3)coc2c1C,test_scaffolds
Cc1oc(-c2ccsc2)nc1CC(=O)NCCOc1cccnc1,test_scaffolds
O=C(NCCOc1cccnc1)C1CC(=O)N(CC(F)(F)F)C1,test_scaffolds
O=C(NCCOc1cccnc1)C1CC1c1ccc(Cl)cc1,test_scaffolds
O=C(CSc1nncs1)NCCOc1cccnc1,test_scaffolds
O=C(NCCOc1cccnc1)C1CC1c1cccc(Cl)c1,test_scaffolds
CCn1ncc(C(=O)NCCOc2cccnc2)c1C(F)(F)F,test_scaffolds
CCN1CC(C(=O)NCCOc2cccnc2)CC1=O,test_scaffolds
O=C(NCCOc1cccnc1)C1CC1c1ccccc1F,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)NCCOc1cccnc1,test_scaffolds
O=C(NCCOc1cccnc1)c1cc(-c2cccc(Cl)c2)no1,test_scaffolds
Cc1cc(C)n2nc(C(=O)NCCOc3cccnc3)nc2n1,test_scaffolds
Cc1ccc(-c2cc(C(=O)NCCOc3cccnc3)on2)cc1,test_scaffolds
O=C(NCCOc1cccnc1)c1cc(Cl)ccc1-n1cnnn1,test_scaffolds
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCOc1cccnc1,test_scaffolds
Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)NCCOc1cccnc1,test_scaffolds
O=C(NCCOc1cccnc1)c1ccc2nncn2c1,test_scaffolds
O=C(NCCOc1cccnc1)C1CCN(c2ncccn2)CC1,test_scaffolds
O=C(NCCOc1cccnc1)C1(c2cccc(Cl)c2)CCC1,test_scaffolds
COc1ccc2c(CC(=O)NCCOc3cccnc3)coc2c1,test_scaffolds
Cc1noc(COc2ccc(NC(=O)c3sc(C)nc3C)cc2)n1,test_scaffolds
Cc1noc(COc2ccc(NC(=O)c3ccc(=O)n(C)c3)cc2)n1,test_scaffolds
CC(C)CC(NC(=O)c1ccc2ncccc2c1)C(=O)OC(C)C,test_scaffolds
CC(C)CC(NC(=O)c1cnc2ccccn2c1=O)C(=O)OC(C)C,test_scaffolds
O=C(Nc1ccccc1)C1CCCN(C(=O)OCc2ccccc2)C1,test_scaffolds
CCC1c2ccccc2CCN1C(=O)c1ccc(-c2ccco2)[nH]c1=O,test_scaffolds
CCC1c2ccccc2CCN1C(=O)c1scnc1C,test_scaffolds
CCC1c2ccccc2CCN1C(=O)c1cc[nH]n1,test_scaffolds
CCC1c2ccccc2CCN1C(=O)c1cc2c([nH]c1=O)CCCC2,test_scaffolds
CCC1c2ccccc2CCN1C(=O)c1cnn(-c2ccccn2)c1C,test_scaffolds
CCC1c2ccccc2CCN1C(=O)Cn1ncc(=O)c2ccccc21,test_scaffolds
CCCn1nc(C(=O)N2CCc3ccccc3C2CC)ccc1=O,test_scaffolds
CCC1c2ccccc2CCN1C(=O)Cc1ccc(-n2cnnn2)cc1,test_scaffolds
CCC1c2ccccc2CCN1C(=O)Cn1c(=O)cnc2ccccc21,test_scaffolds
CCC1c2ccccc2CCN1C(=O)c1ccc(=O)n(CC)n1,test_scaffolds
CCC1c2ccccc2CCN1C(=O)Cn1cnnn1,test_scaffolds
CCC1c2ccccc2CCN1C(=O)CCNC(=O)c1cccs1,test_scaffolds
CCC1c2ccccc2CCN1C(=O)c1ccc(=O)n(C)n1,test_scaffolds
COc1ncccc1C(=O)NCC(C)(C)c1cccs1,test_scaffolds
CC(C)(CNC(=O)c1ccccc1OCC(N)=O)c1cccs1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)NCC(C)(C)c2cccs2)cc1,test_scaffolds
Cc1c(C(=O)NCC(C)(C)c2cccs2)cnn1-c1ccccn1,test_scaffolds
Cc1ccoc1C(=O)NCC(C)(C)c1cccs1,test_scaffolds
Cc1nc(C)c(CCC(=O)NCC(C)(C)c2cccs2)c(=O)[nH]1,test_scaffolds
CC(=O)NCc1ccc(C(=O)NCC(C)(C)c2cccs2)cc1,test_scaffolds
CC(C)(CNC(=O)CCc1cccnc1)c1cccs1,test_scaffolds
CCOc1ncccc1C(=O)NCC(C)(C)c1cccs1,test_scaffolds
COC(=O)Nc1cccc(C(=O)NCC(C)(C)c2cccs2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCC(C)(C)c2cccs2)ccc1F,test_scaffolds
CC(C)(CNC(=O)c1cccc2c1OCC(=O)N2)c1cccs1,test_scaffolds
CC(C)(CNC(=O)Cn1nnc2ccccc2c1=O)c1cccs1,test_scaffolds
CC(C)(CNC(=O)c1ccccc1SCC(N)=O)c1cccs1,test_scaffolds
COc1ccc(C(=O)NCC(C)(C)c2cccs2)cc1OC,test_scaffolds
CC(C)(CNC(=O)c1ccc(S(C)(=O)=O)cc1)c1cccs1,test_scaffolds
CCN(C)C(=O)c1cccc(C(=O)NCC(C)(C)c2cccs2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCC(C)(C)c2cccs2)ccc1C,test_scaffolds
Cc1cc(C(=O)NCC(C)(C)c2cccs2)c(C)o1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)NCC(C)(C)c2cccs2)c1,test_scaffolds
CC(C)(CNC(=O)CCCc1ccccn1)c1cccs1,test_scaffolds
COc1cc(C(=O)NCC(C)(C)c2cccs2)cc(OC)c1OC,test_scaffolds
Cc1csc(C(NC(=O)NC2(c3cccc(F)c3)CC2)C2CC2)n1,test_scaffolds
CC(Sc1nncn1C)C(=O)NCc1cc(C(C)C)no1,test_scaffolds
CC(C)c1cc(CNC(=O)c2ccc(Cn3ccccc3=O)o2)on1,test_scaffolds
CC(C)c1cc(CNC(=O)CSc2nncn2C(C)C)on1,test_scaffolds
Cc1nc(C)c(C(=O)NCc2cc(C(C)C)no2)s1,test_scaffolds
Cc1csc(C(NC(=O)NC2(c3ccccc3F)CC2)C2CC2)n1,test_scaffolds
CC(C)c1cc(CNC(=O)c2ccc(C#N)cn2)on1,test_scaffolds
CC(C)c1cc(CNC(=O)c2ccc(-c3ccccc3)[nH]c2=O)on1,test_scaffolds
Cc1cnn(CCC(=O)NCc2cc(C(C)C)no2)c1,test_scaffolds
CC(C)c1cc(CNC(=O)CCc2nc(-c3cccnc3)no2)on1,test_scaffolds
CC(C)c1cc(CNC(=O)CCCc2ccccn2)on1,test_scaffolds
COC(CNC(=O)N(C)C1CC1)c1ccc(Cl)cc1,test_scaffolds
CC(C)c1cc(CNC(=O)c2ccn(C)c(=O)c2)on1,test_scaffolds
CC(C)c1cc(CNC(=O)c2ccc3cc[nH]c3c2)on1,test_scaffolds
CC(C)OCCC(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
CCCCCC(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
COCCOCC(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
CC(=O)NC(C(=O)N1CCN(Cc2ccccc2)C(C#N)C1)C(C)C,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccccc3)C(C#N)C2)no1,test_scaffolds
N#CC1CN(C(=O)c2ccnc(F)c2)CCN1Cc1ccccc1,test_scaffolds
CC(C)(C)CCCC(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
Cc1ccoc1C(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
CN(C)c1cc(C(=O)N2CCN(Cc3ccccc3)C(C#N)C2)ccn1,test_scaffolds
CCCC(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
COCCCCC(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
C=CCCOC(C)C(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
CC(C)CCC(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
CC(C)CCOC(C)C(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
CC(C)(C)CC(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
Cc1nc(C)c(C(=O)N2CCOCC2CC(C)C)o1,test_scaffolds
COc1c(NC(=O)CCN2c3ccccc3CCC2C)c(C)nn1C,test_scaffolds
CC(NC(=O)C1(O)Cc2ccccc2C1)c1nnnn1-c1ccccc1,test_scaffolds
N#CC1CN(C(=O)C2CC2c2ccccc2)CCN1Cc1ccccc1,test_scaffolds
COC(=O)NC(C)(C)C(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
CCC(CC)C(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
N#CC1CN(C(=O)c2ccco2)CCN1Cc1ccccc1,test_scaffolds
COCC(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
N#CC1CN(C(=O)CCC2CCCC2)CCN1Cc1ccccc1,test_scaffolds
N#CC1CN(C(=O)CCOc2ccccc2)CCN1Cc1ccccc1,test_scaffolds
N#CC1CN(C(=O)C2CCCO2)CCN1Cc1ccccc1,test_scaffolds
Cc1noc(COCC(=O)NC2CCCN(c3ccccc3)C2=O)n1,test_scaffolds
O=C(NC1CCCN(c2ccccc2)C1=O)c1cccc2ncccc12,test_scaffolds
CCn1nc(C(=O)NC2CCCN(c3ccccc3)C2=O)ccc1=O,test_scaffolds
O=C(CCc1cccc(F)c1)NC1CCCN(c2ccccc2)C1=O,test_scaffolds
Cn1nc(C(=O)NC2CCCN(c3ccccc3)C2=O)ccc1=O,test_scaffolds
Cc1noc(COc2ccc(NS(=O)(=O)c3ccccc3)cc2)n1,test_scaffolds
O=C(c1cccc(COc2cccc(F)c2)c1)N1CCCC1,test_scaffolds
Cc1ncoc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,test_scaffolds
CCC(CC1CCCC1)C(=O)N1CCN(CC(=O)N2CCCC2)CC1,test_scaffolds
CC(CC1CCCC1)C(=O)N1CCN(CC(=O)N2CCCC2)CC1,test_scaffolds
Cc1cc(NC(=O)c2cccc(COc3cccc(F)c3)c2)no1,test_scaffolds
Cc1noc(COCC(=O)N2CCN(Cc3ccccn3)CC2)n1,test_scaffolds
CC(CC1CCCC1)C(=O)NCc1cnn(-c2ccccc2)c1,test_scaffolds
CCn1cc(C(=O)Nc2ccc(-c3cn4ccc(C)cc4n3)cc2)cn1,test_scaffolds
Cc1noc(COCC(=O)NCc2nnc3n2CCCCC3)n1,test_scaffolds
CCn1cc(C(=O)Nn2cnc3ccccc32)cn1,test_scaffolds
CC(CC1CCCC1)C(=O)N1CCCC(c2nnc3ccccn23)C1,test_scaffolds
CCn1cc(C(=O)Nc2ccccc2Sc2nncn2C)cn1,test_scaffolds
CC(CC1CCCC1)C(=O)N1CCN(Cc2cccnc2)CC1,test_scaffolds
CCn1cc(C(=O)N(C)Cc2nccn2C(F)F)cn1,test_scaffolds
CCC(CC1CCCC1)C(=O)NCc1nc(-c2ccncc2)no1,test_scaffolds
Cc1ccc(OCc2cccc(C(=O)NCc3ccnn3C)c2)cn1,test_scaffolds
CCC(CC1CCCCC1)C(=O)NCc1ccnn1C,test_scaffolds
CC(CC1CCCCC1)C(=O)NCc1ccnn1C,test_scaffolds
Cc1cc(OC(F)F)c(C(=O)N2CCOC(C)(C)C2)s1,test_scaffolds
CCn1cc(C(=O)NCc2ncc(-c3ccccc3)o2)cn1,test_scaffolds
O=C(CN1CCOCC1)N1CCC2(CC1)OCCO2,test_scaffolds
O=C(C1CCOCC1)N1CCN(c2ccccc2)CC1,test_scaffolds
Cc1cnc(C(NC(=O)NC2(c3cccc(F)c3)CC2)C2CC2)s1,test_scaffolds
COc1cccc(NC(=O)c2ccnc3ccccc23)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
COC(=O)c1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
CCOc1cc(F)ccc1NC(=O)c1ccccc1Cn1cncn1,test_scaffolds
CC(Oc1cccnc1)C(=O)NCCc1nc2ccccc2s1,test_scaffolds
CC1CCC(CCC(=O)N(Cc2cccnc2)c2ccc(F)cc2)O1,test_scaffolds
Cc1nc(-c2cccc(C(=O)Nc3nonc3C)c2)cs1,test_scaffolds
CCOC(=O)N1CCC(NC(=O)c2cccc3nccnc23)CC1,test_scaffolds
COC(C)(C)CC(C)NC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
COc1cccc(F)c1C(C)NC(=O)NC(CO)c1ccccc1,test_scaffolds
O=C(Cn1ccc2ccccc21)NCCc1ccccc1F,test_scaffolds
O=C(NCCN1CCOCC1)NCC1CCCO1,test_scaffolds
N#Cc1cccc(C(=O)N2CCN(c3ccccc3)C(=O)C2)c1,test_scaffolds
COc1cccc(OC)c1C(=O)N1CCN(c2ccccc2)C(=O)C1,test_scaffolds
O=C(c1ccc(Cl)cc1)N1CCN(c2ccccc2)C(=O)C1,test_scaffolds
O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(C2CC2)CC1,test_scaffolds
CCN(C)C(=O)NCc1cc(OC)nc2ccccc12,test_scaffolds
COc1cccc(CC(=O)NCc2nc3ccccc3[nH]2)c1,test_scaffolds
CCOC(C)c1noc(CNC(=O)N(C)C2CC2)n1,test_scaffolds
O=C(CCc1ccc(F)cc1)N1CCOc2ccc(F)cc21,test_scaffolds
O=C(CCc1cccc(F)c1)N1CCOc2ccc(F)cc21,test_scaffolds
O=C(CCc1ccccc1F)N1CCOc2ccc(F)cc21,test_scaffolds
CS(=O)(=O)N1CCC(NC(=O)OCc2ccccc2)CC1,test_scaffolds
COC(=O)CCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)COc2ccccc2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)c2cccnc2)c2ncccc2c1,test_scaffolds
COc1ccccc1OCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1nc(C2(NC(=O)NCc3cc(C#N)ccc3F)CCCC2)no1,test_scaffolds
O=C(COc1ccc(Cl)cc1Cl)NCCn1cccc1,test_scaffolds
COc1cccc(OC)c1C(=O)NCc1cscn1,test_scaffolds
Cc1cccc(C(=O)N(C)Cc2csc(C)n2)c1,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2csc(C)n2)cc1,test_scaffolds
Cc1nc(CN(C)C(=O)c2cccc(F)c2)cs1,test_scaffolds
COc1ccccc1C(=O)N(C)Cc1csc(C)n1,test_scaffolds
COc1cccc(C(=O)N(C)Cc2csc(C)n2)c1,test_scaffolds
COc1cc(OC)cc(C(=O)N(C)Cc2csc(C)n2)c1,test_scaffolds
COc1cccc(OC)c1C(=O)N(C)Cc1csc(C)n1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(C)c(C)c2)cs1,test_scaffolds
COc1ccc(C(=O)N(C)Cc2csc(C)n2)cc1OC,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccccc2Cl)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2cccc(Cl)c2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(Cl)cc2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(F)c(F)c2)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(C(F)(F)F)cc2)cs1,test_scaffolds
O=C1CC(NS(=O)(=O)Cc2ccccc2)CN1C1CC1,test_scaffolds
CC1CCN(C(=O)Cc2ccon2)c2cc(Cl)ccc2S1,test_scaffolds
Cc1ccc(C(F)(F)F)cc1NC(=O)c1c(C)c(C)nn(C)c1=O,test_scaffolds
N#Cc1ccc(F)c(CNC(=O)NC(CO)c2ccccc2)c1,test_scaffolds
N#Cc1ccc(F)c(CNC(=O)N(CCO)Cc2ccccc2)c1,test_scaffolds
COC(=O)C1(CNC(=O)c2ccc3[nH]cnc3c2)CCCC1,test_scaffolds
O=C(Nc1ccc(-c2ncc[nH]2)cc1)C1CCCC1,test_scaffolds
O=C(Nc1ccc(-c2ncc[nH]2)cc1)c1ccccc1,test_scaffolds
Cc1ccccc1C(=O)Nc1ccc(-c2ncc[nH]2)cc1,test_scaffolds
Cc1cccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)cc1,test_scaffolds
O=C(Nc1ccc(-c2ncc[nH]2)cc1)c1ccccc1F,test_scaffolds
O=C(Nc1ccc(-c2ncc[nH]2)cc1)c1cccc(F)c1,test_scaffolds
O=C(Nc1ccc(-c2ncc[nH]2)cc1)c1ccc(F)cc1,test_scaffolds
N#Cc1cccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)c1,test_scaffolds
COc1ccccc1C(=O)Nc1ccc(-c2ncc[nH]2)cc1,test_scaffolds
COc1cccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)c1,test_scaffolds
COc1ccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)c1,test_scaffolds
COc1ccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)cc1OC,test_scaffolds
O=C(Cc1cccs1)Nc1ccc(-c2ncc[nH]2)cc1,test_scaffolds
O=C(Nc1ccc(-c2ncc[nH]2)cc1)c1ccc(F)c(F)c1,test_scaffolds
CC(=O)NC1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,test_scaffolds
CCc1cnc(CCNC(=O)N(C)Cc2ccncc2)s1,test_scaffolds
CCc1cnc(CCNC(=O)N(C)C(C)C2CC2)s1,test_scaffolds
Cc1ccccc1S(=O)(=O)Nc1ccc2cc[nH]c2c1,test_scaffolds
CCc1cnc(CNC(=O)N2CCOCC2CC)s1,test_scaffolds
CCc1cnc(CNC(=O)NC(CO)c2ccccc2)s1,test_scaffolds
Cc1noc(C)c1CNS(=O)(=O)Cc1ccccc1,test_scaffolds
Cc1noc(C)c1CNS(=O)(=O)Cc1ccc(F)cc1,test_scaffolds
Cc1n[nH]c(C)c1CNC(=O)Cc1ccccc1F,test_scaffolds
COc1cccc(CC(=O)NCc2c(C)n[nH]c2C)c1,test_scaffolds
Cc1n[nH]c(C)c1CNC(=O)Cc1ccc(Br)cc1,test_scaffolds
CCC(=O)Nc1ccc(C(C)NC(=O)N(C)Cc2nccs2)cc1,test_scaffolds
COc1ccccc1OCC(=O)NCc1ccnc2ccccc12,test_scaffolds
O=C(COc1ccccc1F)NCc1ccnc2ccccc12,test_scaffolds
CN(C)S(=O)(=O)NCc1ccnc2ccccc12,test_scaffolds
CNC(=O)CC1CCN(C(=O)NCCCn2cc(C)cn2)CC1,test_scaffolds
COC(CNC(=O)N(C)C1CC1)c1cccc(Cl)c1,test_scaffolds
CCc1nncn1CCNC(=O)N(C)C(C)C1CC1,test_scaffolds
CC(NC(=O)N(C)Cc1ccncc1)c1cccc(-n2ccnc2)c1,test_scaffolds
CC1CN(C(=O)C2CCCO2)c2ccccc2S1,test_scaffolds
Cc1n[nH]c(C)c1S(=O)(=O)N1c2ccccc2SCC1C,test_scaffolds
CCOc1ccc(CNC(=O)N(C)Cc2nccs2)cc1C,test_scaffolds
COc1ccc(CCC(=O)N2CCOc3ccc(F)cc32)cc1OC,test_scaffolds
Cc1cc(NC(=O)c2cc3ccccc3oc2=O)c2ncccc2c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)N(C)Cc2csc(C)n2)cc1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)cc1,test_scaffolds
O=C1CN(C(=O)NC(c2cc(F)ccc2F)C2CC2)CCN1,test_scaffolds
NC(=O)C1CCN(C(=O)NC(c2cc(F)ccc2F)C2CC2)CC1,test_scaffolds
O=C1NCCN(C(=O)c2cnccn2)C1c1ccccc1,test_scaffolds
COc1ccc(CCC(=O)Nc2cccc3[nH]ccc23)cc1OC,test_scaffolds
COc1ccc(CC(=O)NCc2c(C)n[nH]c2C)cc1OC,test_scaffolds
CC(NC(=O)N(C)C1CC1)c1nc(C(C)(C)C)no1,test_scaffolds
CC(C1CC1)N(C)C(=O)NCCc1nc(C(F)(F)F)cs1,test_scaffolds
O=C1CCC(C(=O)NC2CCN(c3ccccc3)CC2)N1,test_scaffolds
Cc1cc(NC(=O)NCc2ccccc2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NC(C)(C)C)c2ncccc2c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(C)C2)cc1Cl,test_scaffolds
COc1cccc(OC)c1C(=O)NC1COc2ccccc21,test_scaffolds
CC(NC(=O)NC(CO)c1ccccc1)c1cccc(C#N)c1,test_scaffolds
Cc1nc(CNC(=O)NC(CO)c2ccccc2)sc1C,test_scaffolds
Cc1nc(CNC(=O)N(CCO)Cc2ccccc2)sc1C,test_scaffolds
C=CCN(Cc1cccc(C#N)c1)C(=O)NCc1nc(C)c(C)s1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)c(C)c1,test_scaffolds
Cc1cccc(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)c1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)Cc2cccc(Cl)c2)cc1,test_scaffolds
Cc1cccc(CS(=O)(=O)Nc2ncccn2)c1,test_scaffolds
Cc1cc(NC(=O)CCCOc2ccccc2)ccn1,test_scaffolds
O=S(=O)(NCc1ccncc1)c1ccc(-c2ccccc2)cc1,test_scaffolds
CCc1cc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)ccc1OC,test_scaffolds
COCc1ccccc1NC(=O)NC1CC(C)(OC)C1(C)C,test_scaffolds
O=S(=O)(c1cc(Br)ccc1F)N1CCCC1,test_scaffolds
O=C(c1ccc2c(c1)CCCC2)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COc1cc(C)c(C(=O)NCCc2cccs2)cc1OC,test_scaffolds
CCc1cc(NC(=O)C2CCC(=O)N2Cc2ccc(C)cc2)n(C)n1,test_scaffolds
Cc1cccc(C)c1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
O=C1COc2ccc(C(=O)Nc3c(F)cccc3F)cc2N1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)c2ccccc2Cn2cncn2)nn1,test_scaffolds
Cc1nc(-c2cccc(C(=O)N(C(C)C)C3CCOCC3)c2)cs1,test_scaffolds
COCCn1c(C(=O)N(C(C)C)C2CCOCC2)cc2ccccc21,test_scaffolds
CN(C(=O)CC1CN(Cc2ccccc2)CCO1)c1cnn(C)c1,test_scaffolds
Cc1ccc(C)c(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2ccccc2C)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2cccc(C)c2)c1,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cc1cc(OC)ccc1OC,test_scaffolds
CC(NS(=O)(=O)c1cnn(C)c1)c1ccc(-c2cncnc2)cc1,test_scaffolds
N#CCCCCS(=O)(=O)N1CCN(CC2CC2)c2ccccc21,test_scaffolds
COc1ccc(F)cc1NC(=O)NC1CCCCC1,test_scaffolds
O=C(NCc1ccccc1)NCc1cc(F)ccc1F,test_scaffolds
COc1ccc(F)cc1NC(=O)CCOc1ccccc1,test_scaffolds
O=C(CCc1ccc(F)cc1)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
Cc1nc2cc(NS(=O)(=O)Cc3ccccc3)ccc2n1C,test_scaffolds
COc1ccc(CNC(=O)C2CC2)cc1NC(C)=O,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(F)cc2)cc1NC(C)=O,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(Cl)cc2)cc1NC(C)=O,test_scaffolds
COc1ccc(CC(=O)NCc2ccc(OC)c(NC(C)=O)c2)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2C)cc1NC(C)=O,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(C)cc2)cc1NC(C)=O,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2F)cc1NC(C)=O,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(F)c2)cc1NC(C)=O,test_scaffolds
COc1ccc(CNC(=O)Cc2ccccc2Cl)cc1NC(C)=O,test_scaffolds
COc1ccccc1CC(=O)NCc1ccc(OC)c(NC(C)=O)c1,test_scaffolds
COc1cccc(CC(=O)NCc2ccc(OC)c(NC(C)=O)c2)c1,test_scaffolds
CSc1ccc(CNC(=O)Cc2ccccc2)cc1,test_scaffolds
COc1ccc(CC(=O)NCc2ccc3[nH]c(=O)[nH]c3c2)cc1,test_scaffolds
CC(C)(C)c1ccc(CCNC(=O)C2CCCO2)cc1,test_scaffolds
O=C1CCC(C(=O)NCc2ccc(Oc3ccccc3)cc2)N1,test_scaffolds
COc1ccc(CCNC(=O)c2cnccn2)c(Cl)c1,test_scaffolds
O=C(c1ccccc1F)N1CCCN(C(=O)C2CC2)CC1,test_scaffolds
O=C(c1ccccc1F)N1CCCN(C(=O)C2CCCC2)CC1,test_scaffolds
CSc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1,test_scaffolds
CC(C)CN1CCOC(COC(=O)c2ccncc2Cl)C1,test_scaffolds
Cn1cc(C(OC(=O)c2ccncc2Cl)C(F)(F)F)cn1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
CCn1cc(C(=O)OC(C)c2c(F)cccc2N2CCOCC2)cn1,test_scaffolds
O=C(OCc1nc(Cc2ccc(F)cc2)no1)c1cccnc1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,test_scaffolds
NC(=O)c1ccc(NCc2ccc(OCc3ccccn3)cc2)nn1,test_scaffolds
NC(=O)c1ccc(N2CCC3(CCCCC3)CC2)nn1,test_scaffolds
NC(=O)c1ccc(N2CCC3(CCCC3)CC2)nn1,test_scaffolds
O=C(NC1CCN(C(=O)c2ccc(F)c(F)c2)CC1)c1ccncc1,test_scaffolds
COC1(C)CC(Nc2cnn(C)c(=O)c2Cl)C1(C)C,test_scaffolds
CCC(Nc1cc(C)nc2ncnn12)c1nc(C(F)(F)F)cs1,test_scaffolds
Cc1ccc(OCC(=O)NCC2CCCO2)nc1,test_scaffolds
Cc1ccc(OCC(=O)N2CCCC(C(F)(F)F)C2)nc1,test_scaffolds
O=C(c1ccncc1Cl)N(c1ccc(F)cn1)C1CCOCC1,test_scaffolds
N#Cc1nccnc1NCCCc1nnc2ccccn12,test_scaffolds
CC(C)c1nc(S(=O)(=O)NCc2cnn(-c3ccccc3)c2)c[nH]1,test_scaffolds
CC(C)c1nc(S(=O)(=O)NCc2ccnc(-n3ccnc3)c2)c[nH]1,test_scaffolds
CCCCOC1CC(N(C)C(=O)Cc2cccnc2)C1(C)C,test_scaffolds
Cc1nc(-c2cccc(C(=O)NC3COc4ccccc43)c2)n[nH]1,test_scaffolds
CC(NC(=O)CCc1cscn1)c1ccc(-c2cccnc2)cc1,test_scaffolds
Cc1cc(-n2cncn2)ccc1C(=O)Nc1ccc(C#N)c(Cl)c1,test_scaffolds
O=C(CNC(=O)c1cccs1)NC1CCOC1c1ccccc1,test_scaffolds
O=C(NCc1nnc2ccccn12)NC1CCOC1c1ccccc1,test_scaffolds
CCc1cnc(CN(C)C(=O)NC(C)c2ccc(C#N)cc2)s1,test_scaffolds
CN(Cc1nc2c(s1)CCCC2)c1ncc(C(N)=O)cc1Cl,test_scaffolds
N#CC(OC(=O)CN1CCCc2sccc2C1=O)C1CC1,test_scaffolds
Cc1cc(-n2cncn2)ccc1C(=O)Nc1ccnc(N(C)C)n1,test_scaffolds
CC(CNC(=O)NCc1ccc2c(c1)OCO2)CC1(C)OCCO1,test_scaffolds
Cc1nonc1NC(=O)CCn1cc(Br)ccc1=O,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2ccc(C(N)=O)cc2F)cc1,test_scaffolds
O=C(CCc1ccncc1)Nc1cc(C(F)(F)F)ccc1O,test_scaffolds
COc1cccc2cc(C(C)NC(=O)NCc3ccn(C)c3)oc12,test_scaffolds
COc1ccccc1C1(CNC(=O)NCc2ccn(C)c2)CC1,test_scaffolds
Cc1sc(=O)n(CCC(=O)NC2c3ccccc3CC2O)c1C,test_scaffolds
CC(NC(=O)c1ccnc(F)c1)C1(N2CCOCC2)CCCC1,test_scaffolds
O=C(NCCCCc1nc(-c2cccnc2)cs1)c1cscn1,test_scaffolds
Cc1sc(=O)n(CCC(=O)N2CCOCC2C#N)c1C,test_scaffolds
O=C(NCCc1n[nH]c(=O)[nH]1)c1ccc(-n2ccnc2)cc1,test_scaffolds
O=C(NCc1n[nH]c(=O)[nH]1)C1CCOc2ccccc21,test_scaffolds
COC(=O)C(C)C(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1,test_scaffolds
COc1ccc2nc(C(=O)N(C)CC(C)O)ccc2c1,test_scaffolds
Cc1c(C(=O)N(C)CC(C)O)sc2nc(C(F)(F)F)ccc12,test_scaffolds
Cc1c(C(=O)NCc2n[nH]c(=O)[nH]2)cnn1-c1ccccc1,test_scaffolds
Cc1cc(C(=O)NCc2n[nH]c(=O)[nH]2)ccc1F,test_scaffolds
O=C(NCc1n[nH]c(=O)[nH]1)C1(c2cccc(F)c2)CCC1,test_scaffolds
CCC(Oc1ccccc1F)C(=O)NCC1CN2CCCC2CO1,test_scaffolds
Cc1nn(C)cc1C(=O)NC(CC(C)C)C(=O)Nc1cc[nH]n1,test_scaffolds
Cc1sc(CCNC(=O)c2cnc[nH]2)nc1-c1ccccc1,test_scaffolds
O=C(CC1OCCc2ccccc21)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
CC(C)C1CN(C(=O)CC2CCOCC2)c2ccccc2N1,test_scaffolds
O=C(c1cn[nH]n1)N1CC(OCc2cccc3ccccc23)C1,test_scaffolds
O=C(NCCCc1n[nH]c(=O)[nH]1)c1cccc2ncccc12,test_scaffolds
N#Cc1ccc(O)c(NC(=O)CC2OCCc3ccccc32)c1,test_scaffolds
O=C(NCc1n[nH]c(=O)[nH]1)c1ccc(Br)c(F)c1,test_scaffolds
Cc1c(Br)cccc1C(=O)NCc1n[nH]c(=O)[nH]1,test_scaffolds
COc1ccc(-c2nc(CNc3ccccc3C(N)=O)no2)cc1,test_scaffolds
CC1CCCC(NC(=O)COC(=O)c2cccc3cnccc23)C1C,test_scaffolds
CC(C(=O)NCC1CCCO1)S(=O)(=O)c1cnccn1,test_scaffolds
CCc1nc(C(=O)N(C)CC(=O)Nc2c(C)cc(C)cc2C)c[nH]1,test_scaffolds
CCc1nc(C(=O)NCC(=O)Nc2ccccc2)c[nH]1,test_scaffolds
CCCC(C)NC(=O)C1CCCN(C(=O)C2CC23CCOCC3)C1,test_scaffolds
O=C(C1CC1(Cl)Cl)N1CCC(OC2CCOC2)CC1,test_scaffolds
Cc1ccccc1-c1cnc(NC(=O)Cn2cnnn2)s1,test_scaffolds
Fc1ccc2c(c1)C(Sc1nnnn1C1CCOCC1)CC2,test_scaffolds
CC(C)OCCS(=O)(=O)N1CCN(CC2CC2)CC1,test_scaffolds
NC(=O)c1ccc(OCCC(=O)NCc2cc3ccccc3o2)cc1,test_scaffolds
Cc1ccccc1CS(=O)(=O)NCc1noc(C(C)(C)C)n1,test_scaffolds
NC(=O)c1ccc(OCCC(=O)Nc2ccccc2F)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCOc2ccc(C(N)=O)cc2)cc1,test_scaffolds
CC(C(=O)Nc1ccc(CC(N)=O)cc1)c1cc2ccccc2o1,test_scaffolds
O=C(Cc1cccc(F)c1)N1CCCN(C(=O)C2CC=CC2)CC1,test_scaffolds
O=C1CC(C(=O)NCc2ccnc3ccccc23)c2ccccc2N1,test_scaffolds
Cc1[nH]ncc1C(=O)N1CCCN(C(=O)Cc2cccc(F)c2)CC1,test_scaffolds
COCCCOC(=O)c1cnc2ccccc2c1C,test_scaffolds
COc1ccc2c(OCC(=O)N(C)CC(F)(F)F)ccnc2c1,test_scaffolds
CN(C)C(=O)COC1CN(Cc2noc(-c3ccoc3)n2)C1,test_scaffolds
NC(=O)c1ccc(N2CCCC2Cc2ccccc2Cl)nn1,test_scaffolds
CC1(C)CN(CCCNC(=O)C2CCCC2)CCO1,test_scaffolds
CCc1nn(C)c2[nH]nc(NC(=O)c3c(C)oc(C)c3C)c12,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)NC1(CC(N)=O)CCOCC1,test_scaffolds
O=C(OCC1CC1(Cl)Cl)C1CCCN1C(=O)c1ccco1,test_scaffolds
COc1cccc(C(=O)OCCC2CCCO2)c1,test_scaffolds
Cc1ccc(CCCC(=O)NCc2nnc(C(C)C)s2)cc1,test_scaffolds
O=C(OCCC1CCCO1)c1cccc(F)c1F,test_scaffolds
CCc1nc2cc(NC(=O)CCOC(C)=O)ccc2o1,test_scaffolds
c1ccc(-c2nc(CN3CCOc4cccnc43)cs2)nc1,test_scaffolds
CC(C)(C)c1nc(CN2CCCC(c3nc[nH]n3)C2)no1,test_scaffolds
CC(=O)NC1CCCN(c2cc(C#N)c3ccccc3n2)C1,test_scaffolds
N#Cc1cc(F)c(NCC2CC(=O)Nc3ccccc32)c(F)c1,test_scaffolds
O=C1COC2=CC=CN(Cc3cc(F)cc4cccnc34)C2=N1,test_scaffolds
Fc1ccc(F)c(NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
CC(=O)Nc1cccc(NCc2noc(-c3ccccc3)n2)c1C,test_scaffolds
O=C1CC(CNS(=O)(=O)c2cccs2)c2ccccc2N1,test_scaffolds
CC(C)n1nccc1NC(=O)NCCc1nc2ccc(F)cc2n1C,test_scaffolds
O=C(Nc1cn[nH]c1)N1CC(Cc2ccccc2Cl)C1,test_scaffolds
CCOC1CC(NS(=O)(=O)c2cnn(C)c2)C12CCCCC2,test_scaffolds
Cc1ccccc1CC1CN(C(=O)Nc2cn[nH]c2)C1,test_scaffolds
NC(=O)C1CCCCC1NC(=O)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
CN(Cc1ccccn1)C(=O)c1ccn(-c2c(F)cccc2F)n1,test_scaffolds
CC1CCCC(C)N1C(=O)COC(=O)c1csc2cncn12,test_scaffolds
COCc1ccc(C(=O)OCc2ccc(OC)cc2Cl)o1,test_scaffolds
Cc1c(C(=O)NC(C)Cn2cncn2)c(=O)[nH]c2ccccc12,test_scaffolds
CCCOc1ccc(Cl)cc1C(=O)N(C)Cc1cnccn1,test_scaffolds
O=C1CC(CNC(=O)c2cccs2)c2ccccc2N1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)NCC1CCC(C(N)=O)CC1,test_scaffolds
CC1CCCN(C(=O)CNC(=O)c2ccc3[nH]nnc3c2)C1,test_scaffolds
Cc1ccc2nc(SCCn3nc(C)nc3C)[nH]c2c1,test_scaffolds
CCc1ccc(-c2noc(CN3CCOC(CC(=O)OC)C3)n2)cc1,test_scaffolds
Cc1[nH]ccc1C(=O)Nc1ccc(NC2CCOCC2)cc1,test_scaffolds
CCc1ccccc1NC(=O)CCOc1ccccc1C(N)=O,test_scaffolds
Cc1[nH]ccc1C(=O)Nc1cnn(CC(=O)NC2CCCC2)c1,test_scaffolds
COc1cccc(CNC(=O)Cn2cnnc2-c2ccncc2)c1,test_scaffolds
Cc1ccc(Cl)c(OCc2ccc(-n3ccnc3)nc2)c1,test_scaffolds
COC(=O)CC1(NC(=O)Nc2cc(Cl)ccc2Cl)CCC1,test_scaffolds
O=C(NCc1cn[nH]n1)Nc1cccc(OC(F)F)c1,test_scaffolds
O=C(CCc1nc[nH]n1)NCc1ccc2c(c1)OCO2,test_scaffolds
CCOc1ccc(NC(=O)CCc2nc[nH]n2)cc1,test_scaffolds
CCOc1ccc(C(C)NC(=O)CCc2nc[nH]n2)cc1,test_scaffolds
Cc1ccc(C)c(OCC(=O)N2CCN(c3cnn(C)c3)C(=O)C2)c1,test_scaffolds
O=C(CCc1nc[nH]n1)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
CCN(CCO)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCN(CC)C(=O)CN(C)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CC(=O)c1c(F)cc(F)cc1OCC(=O)N(C)Cc1cccs1,test_scaffolds
O=C(C1CCCc2ccccc21)N1CCN2C(=O)NCC2C1,test_scaffolds
O=C(CC1CCCN1C(=O)c1ccc(Cl)cc1)c1cccs1,test_scaffolds
CCS(=O)(=O)N1CC(CCN2CCCC2=O)c2ccccc21,test_scaffolds
CC(NC(=O)c1cc(C#N)cn1C)c1cccc(Cl)c1,test_scaffolds
COc1ccc(C(C)NC(=O)c2cc(C#N)cn2C)cc1F,test_scaffolds
Cn1cc(C#N)cc1C(=O)NCCOc1cccc(F)c1,test_scaffolds
Cn1cc(C#N)cc1C(=O)NCc1cccc(OCC(F)(F)F)c1,test_scaffolds
CCc1ccc(NC(=O)CCOc2cccc(C(N)=O)c2)cc1,test_scaffolds
CC(C)C(CNC(=O)CCC1CCCC1)c1cccnc1,test_scaffolds
Cc1nc(C)c(NC(=O)Cc2csc(-c3ccsc3)n2)s1,test_scaffolds
CC(C)CCOC1CCN(C(=O)c2ncoc2C2CCCO2)C1,test_scaffolds
N#CC1(C(=O)N2CCC(OCC3CCCC3)CC2)CCC1,test_scaffolds
Cc1cc(CC(=O)NCC2(CN3CCOCC3)CCCCC2)no1,test_scaffolds
CNS(=O)(=O)CC(=O)N(C1CCCC1)C1CC1,test_scaffolds
O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)Nn1cccc1,test_scaffolds
CC(C)(C)c1ccccc1NC(=O)NC1(CCO)CCC1,test_scaffolds
Cc1ccc(NC(=O)NC2(CCO)CCC2)c(F)c1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)N1CCN2C(=O)NCC2C1,test_scaffolds
COCCNC(=O)N1CC(OCc2cccc3ccccc23)C1,test_scaffolds
CNS(=O)(=O)c1csc(C(=O)OCCc2ccc(F)cc2)c1,test_scaffolds
Cc1cnn(-c2ccc(C(=O)NC3CCCn4ncnc43)cc2)c1,test_scaffolds
CC(N(C)c1ccc2nnc(C(F)(F)F)n2n1)C1(C)CC1,test_scaffolds
CCc1cc(=O)n2nc(N(C)C(C)C3(C)CC3)sc2n1,test_scaffolds
Cc1ccn(C)c(=O)c1NC(=O)CCC1Cc2ccccc2NC1=O,test_scaffolds
O=c1ccnc2sc(N(CCC(F)(F)F)C3CCCC3)nn12,test_scaffolds
CN1CCc2ccc(S(=O)(=O)N3CCCC3c3ccccc3)cc21,test_scaffolds
O=C(NCc1ncoc1-c1ccccc1)c1ccc2ccccc2n1,test_scaffolds
Cc1ccc(F)c(NC(=O)N(CC(F)F)C2CC2)c1,test_scaffolds
CC1CCCC(c2ccccc2)N1Cc1nc(N)nc(N(C)C)n1,test_scaffolds
Cc1cc(Br)cc(C)c1NC(=O)N(CC(F)F)C1CC1,test_scaffolds
COC(=O)CSc1ccccc1OC(=O)C1CCCC1,test_scaffolds
CC(=O)Nc1nc(C(=O)OC(C2CC2)C(F)(F)F)cs1,test_scaffolds
CC1CN(CCCCNc2cccc(F)c2C#N)CC(C)O1,test_scaffolds
NC(=O)c1cnn(CCCOc2ccc3c(c2)OCO3)c1,test_scaffolds
Cc1ncsc1COC(=O)CN1CCCOC1=O,test_scaffolds
CC(C)C(Nc1ccnc(-c2ccccc2)n1)C(=O)N1CCCC1,test_scaffolds
CC1CN(CCCCNC(=O)Nc2nncs2)CC(C)O1,test_scaffolds
CC(CC#N)N(C)CC(=O)N(Cc1ccc(F)cc1)C1CCCCC1,test_scaffolds
O=C(Nc1ccccc1F)c1[nH]nc(C2CC2)c1Cl,test_scaffolds
CC(=O)Nc1cccc(NCCn2cccn2)c1C,test_scaffolds
O=C(Nc1ccccc1F)c1ccc2nnnn2c1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2ccnc(N(C)C)c2)c(=O)[nH]1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(N3CCCCC3)cn2)c1C,test_scaffolds
Cn1cccc1C(=O)Nc1ccc(N2CCCCC2)cn1,test_scaffolds
Cc1cc(C)c(CNC(=O)NCCCN2CCCCCC2=O)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2cc(-c3ccoc3)n[nH]2)c(=O)[nH]1,test_scaffolds
COc1ncccc1CNC(=O)NCc1c(C)cc(C)[nH]c1=O,test_scaffolds
CCOc1ncccc1CNC(=O)NCc1c(C)cc(C)[nH]c1=O,test_scaffolds
Cc1cc(C)c(CNC(=O)NCc2cccc(C#N)c2)c(=O)[nH]1,test_scaffolds
CCOCc1ccc(CNC(=O)NCc2c(C)cc(C)[nH]c2=O)cc1,test_scaffolds
Cc1cc(C)c(CNC(=O)NCC(C)N2CCOCC2)c(=O)[nH]1,test_scaffolds
COc1ccc(CNC(=O)NCc2c(C)cc(C)[nH]c2=O)cn1,test_scaffolds
Cc1cc(C)c(CNC(=O)NC(C)CN2CCOCC2)c(=O)[nH]1,test_scaffolds
CCC(NC(=O)NCc1c(C)cc(C)[nH]c1=O)c1ccccc1OC,test_scaffolds
Cc1cc(C)c(CNC(=O)NCc2ccc(OC(C)C)nc2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)NCc2cccnc2OC(C)C)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)NCc2cccc(F)c2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)NCc2cc(F)cc(F)c2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)NCCCn2cccn2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)NCc2ccnn2C)c(=O)[nH]1,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)NCc2c(C)cc(C)[nH]c2=O)n1,test_scaffolds
CCCN(C)C(=O)NCc1cc(OC)nc2ccccc12,test_scaffolds
CCOC(C)c1noc(CNC(=O)N2CCc3ccccc3C2)n1,test_scaffolds
CCOC(C)c1noc(CNC(=O)N2CCCC3CCCC32)n1,test_scaffolds
CC(NC(=O)COc1cccc(NC(=O)c2ccccc2)c1)C1CC1,test_scaffolds
O=C(c1ccc(-c2ccccc2)[nH]c1=O)N1CCCC1,test_scaffolds
Cc1cccc(-c2ccc(C(=O)N3CCCC3)c(=O)[nH]2)c1,test_scaffolds
O=C(c1ccc(-c2ccccc2)[nH]c1=O)N(Cc1ccccn1)C1CC1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2cc(C)n(-c3ccccc3)n2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)C2CCCC(C(F)(F)F)C2)c(=O)[nH]1,test_scaffolds
COc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)ccn1,test_scaffolds
Cc1cccc(-c2ccc(C(=O)N3CCNC(=O)C3)c(=O)[nH]2)c1,test_scaffolds
O=C1CN(C(=O)c2ccc(-c3ccccc3)[nH]c2=O)CCN1,test_scaffolds
CCC(=O)N1CCc2cc(C(=O)Nc3ccnc(C)c3)ccc21,test_scaffolds
Cc1cc(C)c(CNC(=O)C2CCCCC2C(F)(F)F)c(=O)[nH]1,test_scaffolds
CCCOc1cccc(CNC(=O)NCc2c(C)cc(C)[nH]c2=O)c1,test_scaffolds
Cc1ccc(CNC(=O)NCc2c(C)cc(C)[nH]c2=O)cn1,test_scaffolds
Cc1cc(C)c(CNC(=O)NCCCc2cn[nH]c2C)c(=O)[nH]1,test_scaffolds
COc1ccc(F)cc1C(C)NC(=O)NCc1c(C)cc(C)[nH]c1=O,test_scaffolds
Cc1cc(C)c(CNC(=O)NCc2ccoc2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)N2CCN(CC3CCCO3)CC2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)N(CCO)Cc2ccccc2)c(=O)[nH]1,test_scaffolds
O=C(Cn1cccn1)Nc1cc(C(F)(F)F)c[nH]c1=O,test_scaffolds
O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)C1Cc2ccccc2S1,test_scaffolds
Cc1ccc(C(=O)NC2(c3noc(C)n3)CCCC2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(=O)[nH]1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)c3ccc(C)[nH]c3=O)CC2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCc2ccccc2CN2CCOCC2)c(=O)[nH]1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3ccc(C)[nH]c3=O)CC2)cc1,test_scaffolds
Cc1ccc(C(=O)NCCCOC(C)c2ccccc2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCC2CN(CC(C)C)CCO2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCC(c2ccc(C)o2)N2CCOCC2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCCN2CCN(c3ccccc3)CC2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCCNc2cnccn2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(c3nc4ccccc4o3)C2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCCc2cccc3ccccc23)c(=O)[nH]1,test_scaffolds
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(C)[nH]c1=O,test_scaffolds
Cc1ccc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCCCn2cnc3ccccc32)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCc2coc(-c3cccs3)n2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCC2(c3ccccc3)CCCC2)c(=O)[nH]1,test_scaffolds
Cc1cccc(-c2ccc(C(=O)NCCc3cccnc3)c(=O)[nH]2)c1,test_scaffolds
Cc1ccc(C(=O)NC2CCCC(C(F)(F)F)C2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NC2CCC(C(F)(F)F)CC2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCCCn2c(C)nc3ccccc32)c(=O)[nH]1,test_scaffolds
Cc1csc(CCNC(=O)c2ccc(C)[nH]c2=O)n1,test_scaffolds
Cc1ccc(C(=O)NC(C)c2ccc3c(c2)OCCCO3)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2ccc(-c3ccccc3)cc2)c(=O)[nH]1,test_scaffolds
Cc1cccc(-c2ccc(C(=O)NCc3ccnn3C)c(=O)[nH]2)c1,test_scaffolds
Cn1nccc1CNC(=O)c1ccc(-c2ccccc2)[nH]c1=O,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)c1ccc(-c2ccccc2)[nH]c1=O,test_scaffolds
Cc1ccc(C(=O)NC2CCCC(OCC(F)(F)F)C2)c(=O)[nH]1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)c1ccc(-c2ccccc2)[nH]c1=O,test_scaffolds
Cc1ccc(C(=O)NCCc2c(C)nn(C)c2C)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NC(C)Cn2cccn2)c(=O)[nH]1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(C)[nH]c2=O)c2ccccc2n1,test_scaffolds
Cc1cccc(-c2ccc(C(=O)NCc3ccoc3)c(=O)[nH]2)c1,test_scaffolds
O=C(NCc1ccoc1)c1ccc(-c2ccccc2)[nH]c1=O,test_scaffolds
Cc1ccc(C(=O)NC2CCN(c3ncccn3)CC2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCc2ccnc(Oc3ccccc3)c2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCc2ccnc(-n3ccnc3C)c2)c(=O)[nH]1,test_scaffolds
Cc1cc(C2CCCN2C(=O)c2ccc(-c3ccccc3)[nH]c2=O)on1,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)[nH]c2=O)C1,test_scaffolds
Cc1ccc(C(=O)NCCc2cnn(C)c2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCCCn2nc3n(c2=O)CCCC3)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NC(C)c2sc3ccccc3c2C)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCc2cc3cc(F)ccc3s2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCC(C)N2CCc3ccccc32)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)CCc2ccc(-c3ccccc3)[nH]2)c(=O)[nH]1,test_scaffolds
CNC(=O)C1(NC(=O)c2ccc(C)[nH]c2=O)CCCCC1,test_scaffolds
Cc1ccc(C(=O)NCCOc2cccc3ccccc23)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NC(C)CN2CCCC2=O)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCC2COCCO2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NC2CCCCC2C(F)(F)F)c(=O)[nH]1,test_scaffolds
Cc1cc(C)n(CC(C)NC(=O)c2ccc(C)[nH]c2=O)n1,test_scaffolds
Cc1ccc(C(=O)NCCN2CCN(c3ncccn3)CC2)c(=O)[nH]1,test_scaffolds
CN(C)c1cc(C(=O)Nc2ccc(Oc3ncccn3)cc2)ccn1,test_scaffolds
O=C(NCCc1ccccc1F)Nc1cnn(CC2CCCO2)c1,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1cnn(CC2CCCO2)c1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2cccn2Cc2cccs2)c(=O)[nH]1,test_scaffolds
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)NC(C)c1ccncc1,test_scaffolds
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)NCc1ccncc1,test_scaffolds
Cc1cc(C)c(CNC(=O)Cn2ccc3ccccc32)c(=O)[nH]1,test_scaffolds
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N1CCOCC1C,test_scaffolds
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N1CCOC(C)(C)C1,test_scaffolds
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)NCc1cc[nH]n1,test_scaffolds
Cc1ccc(C(=O)NCCN2CCc3ccccc32)c(=O)[nH]1,test_scaffolds
Cc1cccc(CNC(=O)Cc2c(C)nc(-c3ccccn3)[nH]c2=O)n1,test_scaffolds
O=C(c1ccc(-c2ccccc2)[nH]c1=O)N1CCOc2ccccc2C1,test_scaffolds
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(=O)n(C)c1,test_scaffolds
Cc1cccc(-c2ccc(C(=O)N(C)Cc3ccoc3)c(=O)[nH]2)c1,test_scaffolds
CN(Cc1ccoc1)C(=O)c1ccc(-c2ccccc2)[nH]c1=O,test_scaffolds
CC(=O)NC1(C(=O)NCc2c(C)cc(C)[nH]c2=O)CCCCC1,test_scaffolds
CCOC(=O)c1c(NC(=O)c2ccc(C)[nH]c2=O)sc(C)c1CC,test_scaffolds
COCCN(C(=O)c1ccc(C)[nH]c1=O)C1CC1,test_scaffolds
Cc1ccc(C(=O)NCc2cccc(CN3CCOCC3)c2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)NCC(C)Cn2cccn2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)N(C)Cc2ccoc2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)Cn2ccc3ccc(Cl)cc32)c(=O)[nH]1,test_scaffolds
CNC(=O)C(Nc1nccc(C(F)(F)F)n1)c1ccc(F)c(F)c1,test_scaffolds
Cc1ccc(CNC(=O)c2ccnc(-n3cncn3)c2)cc1F,test_scaffolds
COc1ccccc1C1(CNC(=O)c2ccc(C)[nH]c2=O)CCCC1,test_scaffolds
Cc1ccc(C(=O)NC(C)C2CC2c2ccccc2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCC(C)COCc2ccccc2)c(=O)[nH]1,test_scaffolds
CCOc1ccccc1CNC(=O)NCc1c(C)cc(C)[nH]c1=O,test_scaffolds
Cc1cc(C)c(CNC(=O)CCc2nccs2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)N(Cc2ccccc2)CC2CCCO2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)N(C)Cc2ccoc2C)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)C2(C#N)CCCCC2)c(=O)[nH]1,test_scaffolds
NC(=O)C1CCN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)C1,test_scaffolds
O=C(NCc1ccsc1)Nc1cc(C(F)(F)F)c[nH]c1=O,test_scaffolds
CN(Cc1ccsc1)C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCCn2ncnc21,test_scaffolds
Cc1cccc(-c2ccc(C(=O)NCc3c(C)noc3C)c(=O)[nH]2)c1,test_scaffolds
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1cscn1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2ccn(-c3cccc(F)c3)n2)c(=O)[nH]1,test_scaffolds
CCN(CC1CCOC1)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C,test_scaffolds
Cc1cc(C)n(C(C)C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)n1,test_scaffolds
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)NCC1CCCCO1,test_scaffolds
Cc1cccc(C2CC2C(C)NC(=O)c2ccc(C)[nH]c2=O)c1,test_scaffolds
CC(=O)NC1(C(=O)NCc2c(C)cc(C)[nH]c2=O)CCC(C)CC1,test_scaffolds
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N(C)Cc1ccncc1,test_scaffolds
Cc1ccc(C(=O)NCC(O)COC(C)c2ccccc2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCc2cc3ccccc3s2)c(=O)[nH]1,test_scaffolds
Cn1cc(C2CC2C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)cn1,test_scaffolds
Cc1ccc(C(=O)N2CCN(CC3CCCCC3)CC2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NCc2ccnc(-n3ccnc3)c2)c(=O)[nH]1,test_scaffolds
Cc1nc(CN(C)C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cs1,test_scaffolds
Cc1cc(C)c(CNC(=O)NC(C)c2cc(C)oc2C)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)NC2CC2c2ccc(C)c(C)c2)c(=O)[nH]1,test_scaffolds
O=C(c1ccc(-c2ccco2)[nH]c1=O)N1CCCC1c1cccs1,test_scaffolds
O=C(NCCN1CCCCCC1=O)c1ccc(-c2ccco2)[nH]c1=O,test_scaffolds
O=C(NCc1cc2ccccc2o1)c1ccc(-c2ccco2)[nH]c1=O,test_scaffolds
CNC(=O)C1(NC(=O)c2ccc(-c3ccco3)[nH]c2=O)CCCCC1,test_scaffolds
Cc1nccc(CNC(=O)c2ccc(-c3ccco3)[nH]c2=O)n1,test_scaffolds
O=C(NCc1cc2c(s1)CCC2)c1ccc(-c2ccco2)[nH]c1=O,test_scaffolds
Cc1ccc(C(=O)NCc2noc(-c3ccsc3)n2)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NC2CCN(Cc3ccccc3)C2=O)c(=O)[nH]1,test_scaffolds
O=C(c1ccc(-c2ccco2)[nH]c1=O)N1CCc2ccccc2C1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2ccc(-c3ccco3)[nH]c2=O)c(=O)[nH]1,test_scaffolds
Cc1ccc(C(=O)NC2(c3ccc(Cl)c(Cl)c3)CC2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2cn(C)nc2-c2cccnc2)c(=O)[nH]1,test_scaffolds
CC(Cn1ccnc1)NC(=O)c1ccc(-c2ccco2)[nH]c1=O,test_scaffolds
CN(CCc1ccccn1)C(=O)c1ccc(-c2ccco2)[nH]c1=O,test_scaffolds
O=C(c1ccc(-c2ccco2)[nH]c1=O)N1CCC(n2cccn2)CC1,test_scaffolds
NC(=O)CN1CCCC(NC(=O)c2ccc(-c3ccco3)[nH]c2=O)C1,test_scaffolds
CNC(=O)C1CCC(NC(=O)c2ccc(C)[nH]c2=O)CC1,test_scaffolds
Cc1cc(C)c(CNC(=O)NCc2cccc3cccnc23)c(=O)[nH]1,test_scaffolds
CCOc1cccc(C(C)NC(=O)NCc2c(C)cc(C)[nH]c2=O)c1,test_scaffolds
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCCNC1=O,test_scaffolds
Cc1cccc(CCNC(=O)Nc2cnn(CC3CCCO3)c2)c1,test_scaffolds
COc1ccc(Br)c(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
Cn1c(C(=O)C(C#N)c2ccccn2)ccc1-c1ccc(F)cc1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(N(C)C(=O)OC(C)(C)C)C2)o1,test_scaffolds
CN(C(=O)OC(C)(C)C)C1CCCN(C(=O)c2ccn(C)c(=O)c2)C1,test_scaffolds
O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCCNC1=O,test_scaffolds
COc1cccc(NC(=O)NC2CCCNC2=O)c1,test_scaffolds
O=C(Cc1cccc(Br)c1)NCc1ccccc1CO,test_scaffolds
COc1ccc(C(N)=O)cc1NC(=O)c1cc(C)cc2cn[nH]c12,test_scaffolds
COC(=O)N1CCCC(NC(=O)Nc2cc(F)c(OC)c(F)c2)C1,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(C)c2)cc1OCC(F)F,test_scaffolds
Cc1nnc2ccc(C(=O)N3CCCC3c3cnn(C)c3)cn12,test_scaffolds
CC(C(=O)N1CCCC1c1cnn(C)c1)n1c(=O)oc2ccccc21,test_scaffolds
Cc1cnn(CCC(=O)Nc2nnc(CC3CCCCC3)s2)c1,test_scaffolds
CC(C)N(Cc1cccnc1)C(=O)NCCNc1ncccc1C#N,test_scaffolds
NC(=O)c1ccc(=O)n(Cc2noc(-c3ccc(F)cc3)n2)n1,test_scaffolds
CC(C)(C)n1cc(C#N)cc1NC(=O)NC1CCN(C(N)=O)CC1,test_scaffolds
CC(C)c1nnc(NC(=O)c2sccc2OC(F)F)s1,test_scaffolds
CNC(=O)COc1ccc(NC(=O)N(C)Cc2c(C)noc2C)cc1,test_scaffolds
CC(NC(=O)NCCc1nc(C(C)(C)C)cs1)c1cccnc1,test_scaffolds
CC(NC(=O)N1CCNC(=O)CC1)c1ccc(C(F)(F)F)cc1,test_scaffolds
CC(C)(C)CC(NC(=O)N1CCNC(=O)CC1)c1ccc(F)cc1,test_scaffolds
O=C(NC(c1ccccc1)C1CCC1)N1CCCC(CO)C1,test_scaffolds
O=C(NC(c1ccc(F)cc1)C1CCC1)N1CCCC(CO)C1,test_scaffolds
CN(Cc1ccncc1)C(=O)NC1CC(=O)N(Cc2ccccc2)C1,test_scaffolds
CCc1nc(CN(C)c2cc(N3CCCC3CO)ncn2)cs1,test_scaffolds
CNc1cc(N2CCCC2CNc2nnc(C)c(C)c2C#N)ncn1,test_scaffolds
CC(C)c1nnc2n1CCN(c1nc3ccccc3o1)C2,test_scaffolds
Cc1cnn(CC2CCCN2c2ncnc3c2CCC3)c1,test_scaffolds
Cc1cc(C)n(CC2CCCN2c2ncnc3c2CCC3)n1,test_scaffolds
Cn1ncc2c(N3CCCCC3Cn3cncn3)ncnc21,test_scaffolds
CN(C)c1cc2c(nn1)CCN(C(=O)c1cccc(-n3cccc3)c1)C2,test_scaffolds
Cc1oc(NC(=O)CN2CCN(CC(C)O)C(C)C2)c(C#N)c1C,test_scaffolds
Cc1nnc2n1CCN(C(=O)c1cn(-c3ccc(F)cc3)nn1)C2,test_scaffolds
O=C(Cc1n[nH]c2ccccc12)N1CCCCC1Cn1cccn1,test_scaffolds
Cc1cc(C)n(CC2CCCCN2C(=O)c2cccc3ncccc23)n1,test_scaffolds
Cc1nn(C)c(C)c1C1CCCN1C(=O)CCCc1cccs1,test_scaffolds
Cc1nn(C)c(C)c1C1CCCN1C(=O)Cc1cccc2cccnc12,test_scaffolds
Cc1nn(C)c(C)c1C1CCCN1C(=O)Cc1cn2ccccc2n1,test_scaffolds
CCCc1noc(CCC(=O)N2CCCC2c2c(C)nn(C)c2C)n1,test_scaffolds
Cc1nn(C)c(C)c1C1CCCN1C(=O)c1ccc(N(C)C)nc1,test_scaffolds
Cc1nn(C)c(C)c1C1CCCN1C(=O)c1cccnc1N(C)C,test_scaffolds
Cc1nn(C)c(C)c1C1CCCN1C(=O)C(C)n1ccnc1,test_scaffolds
Cc1nn(C)c(C)c1C1CCCN1C(=O)C1CC1c1cccnc1,test_scaffolds
C1CN(Cc2noc(C3CC3)n2)CCN(Cc2nnnn2C2CC2)C1,test_scaffolds
Cc1cc(C)n(CC2CCCCN2C(=O)c2ccc(N(C)C)nn2)n1,test_scaffolds
CC1CC(N2CCCCC2Cn2cncn2)C(=O)O1,test_scaffolds
Cc1ccc(-c2nc(CN3CCOC(Cn4cncn4)C3)no2)cc1,test_scaffolds
Cc1nc(C)n(CC2CN(CC3CCCCO3)CCO2)n1,test_scaffolds
Cc1nc(C)n(CC2CN(Cc3nc(C)c(C)o3)CCO2)n1,test_scaffolds
Cc1nn(C)c(C)c1C1CCCN1Cc1nc(-c2ccco2)no1,test_scaffolds
Cc1nc(C)n(CC2CN(Cc3ccccn3)CCO2)n1,test_scaffolds
CCC(O)CN1CCN(C(=O)CCCc2nc3ccccc3[nH]2)CC1,test_scaffolds
Cn1ncc2c(=O)n(CC(=O)N3CCN(CC(C)(C)O)CC3)cnc21,test_scaffolds
COc1ccc(SC(C)C(=O)NCc2nncn2C2CC2)cc1,test_scaffolds
O=C(Nc1nnc(C(F)F)s1)NC1CCN(c2ccccc2)C1,test_scaffolds
Cc1noc2ncc(NC(=O)Cc3cccc(OC(F)F)c3)cc12,test_scaffolds
Cc1ncc(CNC(=O)Cc2c(C)nc3nc(N)nn3c2C)s1,test_scaffolds
Cc1nc(C)c(CC(=O)NCCCc2c[nH]c3ccccc23)c(=O)[nH]1,test_scaffolds
Cc1ccsc1CN(C)C(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cn1cc(-c2cncc(C(=O)Nc3ccc(-c4ncc[nH]4)cc3)c2)cn1,test_scaffolds
Cc1cc2nc(N3CCNC(=O)CC3C)c3ccccc3n2n1,test_scaffolds
Cc1cc(C)n2ncc(-c3noc(Cn4nnc5ccccc54)n3)c2n1,test_scaffolds
Cc1cccc(C(=O)NC(C)c2nc(-c3cccnc3)cs2)c1,test_scaffolds
Cc1occc1CNC(=O)CCS(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
Cc1ccn2ncc(C(=O)Nc3cc(Br)ccc3F)c2n1,test_scaffolds
COCCOc1ccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)cc1,test_scaffolds
Cc1nccc(CNC(=O)N2CCN(Cc3ccccc3)CC2C)n1,test_scaffolds
COc1ccccc1NC(=O)NC(C)C(O)c1ccc(F)cc1,test_scaffolds
CN(Cc1ccccn1)C(=O)c1cc(C(N)=O)n(-c2ccccc2)n1,test_scaffolds
CSc1sc(NC(=O)c2[nH]ncc2Br)nc1C,test_scaffolds
CC(=O)N1CCc2cc(C(=O)NC3CCc4c(O)cccc43)ccc21,test_scaffolds
Cn1cccc1C(=O)NC1(c2ccccc2)CCOCC1,test_scaffolds
Cn1c(C(=O)NC2CCN(C(N)=O)CC2)ccc1-c1ccc(F)cc1,test_scaffolds
Cn1cnnc1CCNC(=O)c1ccc(-c2ccccc2F)o1,test_scaffolds
O=C(c1cnn[nH]1)N1CCc2ccc(Br)cc21,test_scaffolds
CN(C(=O)Nc1cccnc1)C1CCN(CC(F)(F)F)C1=O,test_scaffolds
COCCn1cc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cn1,test_scaffolds
CCc1cc(CNC(=O)Nc2cc(CC(C)(C)C)nn2C)[nH]n1,test_scaffolds
Cc1cn2nc(NCCCC(=O)N3CCc4ccccc43)sc2n1,test_scaffolds
Cc1csc(C2(NC(=O)c3ccc(C)[nH]c3=O)CCCC2)n1,test_scaffolds
CCOCC(=O)NC1(c2nc(C)cs2)CCCC1,test_scaffolds
CC(=O)NCC(=O)NCC(=O)NC1(c2nc(C)cs2)CCCC1,test_scaffolds
Cn1cnc(-c2ccc(F)cc2)c1NC(=O)CCCc1ccccn1,test_scaffolds
CC(=O)NCc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1,test_scaffolds
Cc1cc(C)n(C(C)C(=O)NCc2ccc(C)n2C)n1,test_scaffolds
O=C(CCCn1cncn1)N(Cc1ccsc1)c1ccccc1,test_scaffolds
COc1ccc(C(N)=O)cc1NCc1nc(-c2ccoc2)no1,test_scaffolds
N#Cc1cccnc1NCc1ccnc(OC2CCOCC2)c1,test_scaffolds
O=C(CCn1ccnn1)NCc1ccc(-c2nc3ccccc3[nH]2)cc1,test_scaffolds
CCC(C(=O)OC)N(C(=O)C1CC1c1cnn(C)c1)c1ccccc1,test_scaffolds
Cc1nnc(COc2ccc(NC(=O)C3CCCCC3)cc2)o1,test_scaffolds
Cc1cc(C(=O)NCc2csc(NC(=O)c3cc(C)n[nH]3)n2)[nH]n1,test_scaffolds
CC(OCC1CC1)C(=O)N(CC1CCCO1)c1ccncc1,test_scaffolds
CCc1ccsc1C(=O)NCc1c(C)nc2cc(=O)[nH]n2c1C,test_scaffolds
Cc1nn(C)c2[nH]nc(NC(=O)COc3ccccc3Cl)c12,test_scaffolds
Cc1nc(CNc2ccc3nnc(-c4ccccc4)n3n2)n[nH]1,test_scaffolds
COCCN(C(=O)c1cc(C)oc1C)c1ccncc1,test_scaffolds
Cc1cc(S(C)(=O)=O)ccc1NCC(=O)NCc1ccco1,test_scaffolds
Cc1ccc(C2CCCN2C(=O)CCNC(=O)c2cccs2)s1,test_scaffolds
COc1c(NC(=O)c2cn(-c3ccccc3Cl)nn2)c(C)nn1C,test_scaffolds
CCN(CC)C(=O)C1CCCN1C(=O)Nc1cc(C)nn1C,test_scaffolds
COc1cccc(NC(=O)NC(C(=O)N2CCCC2)C(C)C)c1,test_scaffolds
CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)c(OC)c1,test_scaffolds
COc1cc(NC(=O)C(C)OC)ccc1S(=O)(=O)N1CCCC1,test_scaffolds
COc1cc(NC(=O)C(C)(C)C)ccc1S(=O)(=O)N1CCCC1,test_scaffolds
O=C(Nc1c(F)cccc1OCc1ccccc1)c1ccoc1,test_scaffolds
CC(OCC1CCCO1)C(=O)NCc1cccc(-n2ccnc2)c1,test_scaffolds
Cc1cc(C(=O)NC(C)c2nnnn2-c2ccccc2)c(C)s1,test_scaffolds
Cc1nc(-c2cnn(C)c2)sc1C(=O)Nc1n[nH]c(C(C)C)n1,test_scaffolds
CCc1nn(C)c2[nH]nc(NC(=O)Cc3c(C)noc3C)c12,test_scaffolds
Cc1cc(NC(=O)NCc2nc(-c3cccc(Cl)c3)no2)no1,test_scaffolds
Cc1ncsc1C(=O)NC1CCCN(c2cccc(F)c2)C1=O,test_scaffolds
Cc1ccc(N2CCCC2)c(C(=O)N(C)CCc2ccncc2)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)Nc2cnn(CC(F)F)c2)c1,test_scaffolds
CC(C)(C)n1cc(C#N)cc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
N#Cc1ncn(CCC=Cc2ccc(Br)cc2)n1,test_scaffolds
Cc1cc(CSc2ncc(C#N)c(N)n2)c2ccccc2n1,test_scaffolds
CC(C)c1csc(C(=O)Nc2ccc(-c3nc[nH]n3)cc2)n1,test_scaffolds
COC(=O)Nc1cccc(C(=O)NC2CCN(c3cnn(C)c3)C2)c1,test_scaffolds
Cc1ccccc1CC(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,test_scaffolds
N#Cc1cc(NC(=O)NC(CO)Cc2ccccc2)ccc1F,test_scaffolds
O=C1C(Sc2nc(-c3cccnc3)n[nH]2)CCN1CC(F)(F)F,test_scaffolds
COC(=O)c1ccc(NCC(=O)NCc2ccco2)cc1Cl,test_scaffolds
COc1ccccc1NC(=O)Nc1cnn(CC(F)(F)F)c1,test_scaffolds
O=C(Nc1cccc(Cl)c1)Nc1cnn(CC(F)(F)F)c1,test_scaffolds
Cc1cc(C(=O)Nc2cc(C3CCC(C(C)(C)C)CC3)n[nH]2)on1,test_scaffolds
CN1CCC(C(=O)N2CCC(CN3CCCCC3=O)CC2)CC1=O,test_scaffolds
NC(=O)c1csc(NC(=O)c2occc2-c2ccccc2)n1,test_scaffolds
CC(NC(=O)c1ccoc1)C(=O)NCCNc1ccccc1,test_scaffolds
CCCC(=O)N1CCCC(C(=O)N2CCC(c3cn[nH]c3)CC2)C1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)NCCC(O)C(F)(F)F,test_scaffolds
O=C(NCCn1cnnc1C1CC1)c1ccc(Oc2ccccc2)cc1,test_scaffolds
O=C(NCC1CC1)C1CCCN(C(=O)C2CC2c2cccc(O)c2)C1,test_scaffolds
O=C1CCN(CC(=O)N2CCc3sccc3C2)c2ccccc2N1,test_scaffolds
Cn1ccnc1S(=O)(=O)CCCCCn1cnc2ccccc21,test_scaffolds
C=CCn1c(C)nnc1S(=O)(=O)Cc1cccc2ccccc12,test_scaffolds
O=C(Nc1c(O)cccc1F)C1CC(=O)N(c2ccc(F)cc2)C1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)NCCNc1ccc2ccccc2n1,test_scaffolds
N#Cc1cc(NCc2cccc(C(N)=O)c2)nc2ccc(Cl)cc12,test_scaffolds
Cn1ccc2ccc(NC(=O)C3(c4ccccc4)CCOCC3)cc21,test_scaffolds
Cn1ccc2ccc(NC(=O)Cc3csc(-c4cccnc4)n3)cc21,test_scaffolds
Cc1ccc(SCC(F)(F)F)c(NC(=O)c2cnns2)c1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NC(C)(C)c2nc(C)c(C)s2)cc1,test_scaffolds
Cc1cc(C)n(-c2ccc(NCCC(=O)NC3CCCCC3)nn2)n1,test_scaffolds
O=C1CC(Nc2ncnc3ccc(F)cc23)CN1CC(F)(F)F,test_scaffolds
Cc1ccc(N(Cc2ccco2)S(=O)(=O)N(C)CC2CC2)cc1,test_scaffolds
Cc1ccc(C2CCCCCN2C(=O)CCn2c(C)csc2=O)o1,test_scaffolds
O=C(NCCNc1nccc(C(F)(F)F)n1)c1cc2ccccc2[nH]1,test_scaffolds
CCOC1CC(NC(=O)CNC(=O)Cc2cccc(F)c2)C1(C)C,test_scaffolds
Cc1oc(-c2ccco2)nc1CC(=O)NCc1ccc(O)c(F)c1,test_scaffolds
CCOCC(=O)N(Cc1ccco1)c1ccc(OC)c(F)c1,test_scaffolds
CCC(c1ccncc1)N(CC)C(=O)C1CCN(C)C(=O)C1,test_scaffolds
COC(=O)CCCc1nnc(NC(=O)c2ccc(C)c(F)c2)s1,test_scaffolds
CCN(Cc1cccs1)C(=O)CNC(=O)c1ccccn1,test_scaffolds
COC(=O)C(NC(=O)c1cccc(NC(=O)NC2CC2)c1)C(C)(C)C,test_scaffolds
O=C(c1cccc(Cn2c(=O)ccc3ccccc32)c1)N1CCCCC1,test_scaffolds
O=C(Nc1ccccc1-n1cc(Br)cn1)c1ccon1,test_scaffolds
COC(=O)C(C)(c1ccc(Br)cc1)N(C)C(=O)C1CC1,test_scaffolds
Cc1nnc(-c2ccc(NC(=O)C(C(C)C)N3CCCC3=O)cc2)o1,test_scaffolds
Cc1nnc(-c2ccc(NC(=O)Cc3c(F)cccc3Cl)cc2)o1,test_scaffolds
Cc1nnc(-c2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2)o1,test_scaffolds
Cn1ccc2ccc(NC(=O)CCCc3ccc4c(c3)CC(=O)N4)cc21,test_scaffolds
CC(C)c1nncn1CCNC(=O)c1ccc(-c2ccc(F)cc2)o1,test_scaffolds
Cc1nncn1CCNC(=O)c1csc(-c2cccc(Cl)c2)n1,test_scaffolds
COc1ccccc1-c1nc(C(=O)NCCn2cnnc2C)cs1,test_scaffolds
NS(=O)(=O)C1CCCN(C(=O)COc2ccc(F)cc2F)C1,test_scaffolds
CCOC(=O)C1(O)CCN(C(=O)COc2cccc(C(C)C)c2)CC1,test_scaffolds
CC1(C)CCN1C(=O)CCC(=O)N(CCC#N)c1ccccc1,test_scaffolds
CCc1nncn1CCNC(=O)C1CC1c1ccccc1Cl,test_scaffolds
CC(CNC(=O)Cn1nnc2ccccc2c1=O)CC1(C)OCCO1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(F)c(NC(=O)NCC2CCCO2)c1,test_scaffolds
Cc1nnc(N2CCN(Cc3nc4ccccc4c(=O)[nH]3)CC2)s1,test_scaffolds
CC(C)N(C(=O)CCCc1nc2ccccc2c(=O)[nH]1)C1CCC1,test_scaffolds
CCOC1CC(N(C)C(=O)CNC(=O)Cn2cncn2)C12CCCC2,test_scaffolds
OCCC(Nc1ncc(Br)cn1)c1ccccc1,test_scaffolds
Cc1ccc(OCc2cc(=O)n3ccccc3n2)nc1,test_scaffolds
Cc1cc(C)c(NC(=O)CNC(=O)CN2C(C)COCC2C)c(C)c1,test_scaffolds
N#Cc1ccc(NC(=O)Nc2cnn(CC(F)(F)F)c2)cc1Cl,test_scaffolds
CCC(C)C(C)N(C(=O)Nc1ccc(F)c(C(=O)NC)c1)C1CC1,test_scaffolds
CN1CCCN(S(=O)(=O)c2cncc(F)c2)c2ccc(F)cc21,test_scaffolds
NS(=O)(=O)c1ccc(-c2nc(-c3cccnc3)cs2)cc1,test_scaffolds
O=C(NCc1nc(C2CC2)no1)c1ccccc1-c1cncnc1,test_scaffolds
Cc1noc(C)c1NC(=O)NC(c1ccc(Cl)cc1)C(F)(F)F,test_scaffolds
CCOC(=O)CC1(N(C)C(=O)c2ccc(C)[nH]c2=O)CCCCC1,test_scaffolds
COc1ccc(NC(=O)COCC2CC2)cc1-n1cnnn1,test_scaffolds
C#CCOc1cc(F)ccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)Nc1cnn(Cc2ccccn2)c1,test_scaffolds
CCc1nnnn1-c1ccccc1NC(=O)NC(C)c1ccccn1,test_scaffolds
C#CCNC(=O)N1CCCCC1CN1CCOCC1,test_scaffolds
COCCn1ccc(Nc2ncnc3ccc(Br)cc23)n1,test_scaffolds
O=C(COc1cncc(Cl)c1)NCc1ccc2c(c1)OCO2,test_scaffolds
O=C1CCc2cc(OCCn3c(=O)sc4ccccc43)ccc2N1,test_scaffolds
Cc1cccn(Cc2nc(Cc3ccccc3)no2)c1=O,test_scaffolds
CC(C)N(C(=O)COc1cccc(-n2cncn2)c1)c1ccccc1,test_scaffolds
O=C(COc1cccc(-n2cncn2)c1)Nc1cccc(Cl)c1,test_scaffolds
CC(C)(C)C(=O)Nc1cnn(Cc2cc(-c3cccs3)on2)c1,test_scaffolds
COc1ccc2c(OCC(=O)NCC(F)(F)F)ccnc2c1,test_scaffolds
COc1ccc(S(=O)(=O)NC(CC(N)=O)C2CC2)cc1C,test_scaffolds
CCN(C(=O)c1ccc2nncn2c1)C(Cc1ccc(C)cc1)C1CC1,test_scaffolds
Cc1oc(-c2ccsc2)nc1CC(=O)Nc1cnccc1C(N)=O,test_scaffolds
Cc1cccc(C(=O)N2CCn3c(CCc4ccccc4)nnc3C2)n1,test_scaffolds
Cn1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2(C)C)cc1=O,test_scaffolds
CC(C)(C)C(NC(=O)C1CCCN(C(=O)C2CC2)C1)C(F)(F)F,test_scaffolds
Cn1nc(CNC(=O)COc2ccccc2F)c2ccccc2c1=O,test_scaffolds
Cn1nc(CNC(=O)NCc2ccc(F)cc2)c2ccccc2c1=O,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCc1nn(C)c(=O)c2ccccc12,test_scaffolds
O=C(c1cnccn1)N(CCc1cccs1)C1CC1,test_scaffolds
O=C(CCc1ccccc1)NCC(O)(c1ccco1)C1CC1,test_scaffolds
O=S(=O)(Cc1ccc(F)cc1)NCC(O)(c1ccco1)C1CC1,test_scaffolds
O=C(NCC(O)(c1ccco1)C1CC1)Nc1ccccc1,test_scaffolds
CCOc1ccc(NC(=O)NCC(O)(c2ccco2)C2CC2)cc1,test_scaffolds
COc1cccc(NC(=O)NCC(O)(c2ccco2)C2CC2)c1OC,test_scaffolds
Cc1cc(C(=O)NCC(O)c2cccn2C)c(C)o1,test_scaffolds
Cn1cccc1C(O)CNC(=O)c1cc2ccccc2o1,test_scaffolds
COc1cccc2cc(C(=O)NCC(O)c3cccn3C)oc12,test_scaffolds
Cn1cccc1C(O)CNC(=O)C1(c2cccs2)CCCC1,test_scaffolds
Cc1cccc(S(=O)(=O)NCC(O)c2cccn2C)c1,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)Cc1ccccc1,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)c1ccccc1F,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)NCC(O)c1cccn1C,test_scaffolds
COc1ccc(S(=O)(=O)NCC(O)c2cccn2C)c(C)c1,test_scaffolds
Cc1c(Cl)cccc1S(=O)(=O)NCC(O)c1cccn1C,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)c1ccc(F)c(Cl)c1,test_scaffolds
COc1cc(C)c(C)cc1S(=O)(=O)NCC(O)c1cccn1C,test_scaffolds
CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C,test_scaffolds
CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1F,test_scaffolds
COc1ccc(Cl)cc1S(=O)(=O)NCC(O)c1cccn1C,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)c1ccc(C(F)(F)F)cc1,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)c1cc(Cl)ccc1Cl,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1ccco1,test_scaffolds
Cc1cccc(C(=O)NCC(O)c2sccc2C)c1,test_scaffolds
Cc1cc(C(=O)NCC(O)c2sccc2C)c(C)o1,test_scaffolds
COc1ccccc1C(=O)NCC(O)c1sccc1C,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1c(F)cccc1F,test_scaffolds
CSc1ccccc1C(=O)NCC(O)c1sccc1C,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1c(F)cccc1Cl,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1ccccc1C(F)(F)F,test_scaffolds
Cc1ccsc1C(O)CNS(=O)(=O)c1cccs1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCC(O)(c1cccs1)C1CC1,test_scaffolds
Cc1cc(C(=O)NCC(C)(O)c2ccc3c(c2)OCO3)c(C)o1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2ccco2)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2cccc(F)c2)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)Cc2cccs2)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2cccc(C#N)c2)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2ccccc2OC)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2cccc(Cl)c2)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2c(F)cccc2F)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2ccccc2SC)cc1,test_scaffolds
Cc1ccccc1C(=O)NCC1(O)CCc2ccccc21,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1ccccc1F,test_scaffolds
N#Cc1cccc(C(=O)NCC2(O)CCc3ccccc32)c1,test_scaffolds
COc1ccccc1C(=O)NCC1(O)CCc2ccccc21,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1ccc(Cl)cc1,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1ccc(F)c(F)c1,test_scaffolds
CSc1ccccc1C(=O)NCC1(O)CCc2ccccc21,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1c(F)cccc1Cl,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1nc2ccccc2s1,test_scaffolds
COC(=O)c1ccc(C(=O)NCC2(O)CCc3ccccc32)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)NCC2(O)CCc3ccccc32)c1,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1ccccc1Br,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)Nc1ccc2c(c1)OCO2,test_scaffolds
CC(O)(CNC(=O)C1CCCC1)c1cccs1,test_scaffolds
Cc1ccccc1C(=O)NCC(C)(O)c1cccs1,test_scaffolds
Cc1cc(C(=O)NCC(C)(O)c2cccs2)c(C)o1,test_scaffolds
CC(O)(CNC(=O)c1cccc(C#N)c1)c1cccs1,test_scaffolds
COc1ccccc1C(=O)NCC(C)(O)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1ccccc1Cl)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1c(F)cccc1F)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1ccc(F)c(F)c1)c1cccs1,test_scaffolds
CN(C)c1ccc(C(=O)NCC(C)(O)c2cccs2)cc1,test_scaffolds
CC(O)(CNC(=O)c1c(F)cccc1Cl)c1cccs1,test_scaffolds
COC(=O)c1ccc(C(=O)NCC(C)(O)c2cccs2)cc1,test_scaffolds
CC(C)Oc1ccc(C(=O)NCC(C)(O)c2cccs2)cc1,test_scaffolds
CCSc1ccccc1C(=O)NCC(C)(O)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1ccc(C(F)(F)F)cc1)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1ccccc1Br)c1cccs1,test_scaffolds
N#Cc1ccc(C(=O)NCC(O)c2cccs2)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)NCC(O)c2cccs2)c1,test_scaffolds
O=C(NCC(O)c1cccs1)c1cc(-c2ccco2)on1,test_scaffolds
O=C(NCC(O)c1cccs1)c1cccc(C(F)(F)F)c1,test_scaffolds
COc1ccc(CCNC(=O)NCC(C)(O)c2cccs2)cc1,test_scaffolds
O=C(NCCc1ccccc1)NCC(O)c1cccs1,test_scaffolds
O=C(NCc1cccc2ccccc12)NCC(O)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1cc(-c2ccco2)on1)c1ccco1,test_scaffolds
CC(O)(CNC(=O)Nc1ccc2c(c1)OCO2)c1ccco1,test_scaffolds
COCC1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1,test_scaffolds
c1ccc(Cc2noc(C3CN(Cc4ccccn4)C3)n2)cc1,test_scaffolds
Cc1ccc2nc(C3CN(C(=O)Nc4cccs4)C3)[nH]c2c1,test_scaffolds
O=C(c1ccc[nH]c1=O)N1CC(c2nc(-c3ccsc3)no2)C1,test_scaffolds
O=C(C1COc2ccccc2O1)N1CCC2(CC1)OCCCO2,test_scaffolds
O=C(NCc1ccc(F)cc1)N1CCC2(CC1)OCCCO2,test_scaffolds
COc1ccc(CNC(=O)N2CCC3(CC2)OCCCO3)cc1,test_scaffolds
O=C(CCSc1ccccc1)NC1CCCC(O)C1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)NC1CCCC(O)C1,test_scaffolds
CCOc1ccc(NC(=O)NC2CCCC(O)C2)cc1,test_scaffolds
COc1cc(NC(=O)NC2CCCC(O)C2)cc(OC)c1OC,test_scaffolds
Cc1ccc(NC(=O)NC2CCCC(O)C2)cc1C,test_scaffolds
COc1cccc(NC(=O)NC2CCCC(O)C2)c1OC,test_scaffolds
CCOc1ccccc1NC(=O)NC1CCCC(O)C1,test_scaffolds
O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCCC(O)C1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)NC1CCCC(O)C1,test_scaffolds
O=C(Nc1ccccc1F)NC1CCCC(O)C1,test_scaffolds
Cc1nnsc1C(=O)NCC1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cn1cccc(C(=O)NCC2CCN(C(=O)c3ccoc3)CC2)c1=O,test_scaffolds
O=C(NCC1CCN(C(=O)c2ccoc2)CC1)C1CC=CCC1,test_scaffolds
O=C(c1ccoc1)N1CCC(CNS(=O)(=O)c2ccccc2)CC1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)N1CCC(c2ccsc2)CC1,test_scaffolds
O=C(C1CC=CCC1)N1CCC(c2ccsc2)CC1,test_scaffolds
CCOC(=O)Nc1nc2c(s1)CN(C(=O)c1ccco1)CC2,test_scaffolds
CCOC(=O)Nc1nc2c(s1)CN(C(=O)c1ccsc1)CC2,test_scaffolds
O=C(Nc1nc(C(=O)NCCC2=CCCCC2)co1)c1ccsc1,test_scaffolds
O=C(NCc1ccco1)c1coc(NC(=O)C2CC2)n1,test_scaffolds
O=C(NCCCN1CCCC1=O)c1coc(NC(=O)C2CC2)n1,test_scaffolds
O=C(Nc1nc(C(=O)N2CCCC2)co1)c1cnccn1,test_scaffolds
O=C(NCCC1=CCCCC1)c1coc(NC(=O)c2cnccn2)n1,test_scaffolds
O=C(NCC1(O)CCOc2ccccc21)c1cnccn1,test_scaffolds
O=C(NCC1(O)CCOc2ccccc21)c1cccc2ccccc12,test_scaffolds
O=C(NCC1(O)CCOc2ccccc21)C1COc2ccccc2O1,test_scaffolds
Cc1nc(-n2cccc2)sc1C(=O)NC1CNC(=O)C1,test_scaffolds
O=C1CC(NC(=O)c2ccccc2Oc2ccccc2)CN1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)NC2CNC(=O)C2)cc1,test_scaffolds
Cc1noc(C)c1CC(=O)NC1CC(=O)N(C)C1,test_scaffolds
CN1CC(NS(=O)(=O)Cc2cccc(F)c2)CC1=O,test_scaffolds
O=C(NC1CC(=O)N(C2CC2)C1)c1cc2ccccc2s1,test_scaffolds
O=C(NCCc1ccccc1)NC1CC(=O)N(C2CC2)C1,test_scaffolds
COc1ccc(CCNC(=O)NC2CC(=O)N(C3CC3)C2)cc1,test_scaffolds
Cc1cc(C)n(-c2ncc(NC(=O)c3cnccn3)cn2)n1,test_scaffolds
Cc1nc(-c2ccccc2)sc1C(=O)Nc1cnc(N(C)C)nc1,test_scaffolds
O=C(Nc1cnc(N2CCCC2)nc1)c1cccnc1,test_scaffolds
O=C1OC2CC1N(C(=O)CSc1nc3ccccc3s1)C2,test_scaffolds
O=C1OC2CC1N(C(=O)c1cc3ccccc3oc1=O)C2,test_scaffolds
O=C(CSc1nc2ccccc2o1)NCc1cnn2ccccc12,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCc2cnn3ccccc23)cc1,test_scaffolds
COC(=O)c1ccc(C(=O)NCc2cnn3ccccc23)cc1,test_scaffolds
Cc1ccccc1C(=O)NCc1cnn2ccccc12,test_scaffolds
COc1ccc(C(=O)NCc2cnn3ccccc23)cc1,test_scaffolds
CCOc1ccccc1C(=O)NCc1cnn2ccccc12,test_scaffolds
COc1cccc(C(=O)NCc2cnn3ccccc23)c1OC,test_scaffolds
O=C(NCc1cnn2ccccc12)c1ccccc1Br,test_scaffolds
O=C(NCc1cnn2ccccc12)c1ccc(F)c(F)c1,test_scaffolds
O=C(NCc1cnn2ccccc12)c1c(F)cccc1Cl,test_scaffolds
COc1ccc(Cl)cc1C(=O)NCc1cnn2ccccc12,test_scaffolds
O=C(NCc1cnn2ccccc12)c1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(NCc1cnn2ccccc12)c1cccc2ccccc12,test_scaffolds
O=C(NCc1cnn2ccccc12)c1ccc(F)cc1F,test_scaffolds
CN(C)c1cccc(C(=O)NCc2cnn3ccccc23)c1,test_scaffolds
N#Cc1cccc(C(=O)NCc2cnn3ccccc23)c1,test_scaffolds
O=C(NCc1cnn2ccccc12)c1ccc(OC(F)(F)F)cc1,test_scaffolds
O=C(NCc1ccc(Cl)cc1)NCc1cnn2ccccc12,test_scaffolds
COc1ccc(CNC(=O)NCc2cnn3ccccc23)cc1OC,test_scaffolds
O=C(NCc1ccc(F)cc1)NCc1cnn2ccccc12,test_scaffolds
O=S(=O)(NCc1cnn2ccccc12)c1cccs1,test_scaffolds
CCc1ccc(S(=O)(=O)NCc2cnn3ccccc23)s1,test_scaffolds
Cc1nccn1-c1ccc(=O)n(CCNC(=O)c2cccs2)n1,test_scaffolds
Cn1nnn(-c2ccc(NC(=O)c3c[nH]c4ccccc34)cc2)c1=O,test_scaffolds
Cn1nnn(-c2ccc(NC(=O)c3cnccn3)cc2)c1=O,test_scaffolds
COCCn1nnn(-c2ccc(NC(=O)c3cnccn3)cc2)c1=O,test_scaffolds
NC(=O)Cn1nnn(-c2ccc(NC(=O)c3cnccn3)cc2)c1=O,test_scaffolds
Cc1ccc(-n2nnc(C(=O)NCCOc3ccc(F)cc3)n2)cc1,test_scaffolds
Cc1ccc(-n2nnc(C(=O)N3CCNC(=O)C3)n2)cc1,test_scaffolds
COc1ccc(-n2nnc(C(=O)NCc3ccco3)n2)cc1,test_scaffolds
O=C(NCc1ccco1)c1nnn(-c2ccc(F)cc2)n1,test_scaffolds
O=C1CN(C(=O)c2nnn(-c3ccc(Cl)cc3)n2)CCN1,test_scaffolds
O=C(NCc1ccco1)c1nnn(-c2ccc(C(F)(F)F)cc2)n1,test_scaffolds
O=C1CN(C(=O)c2nnn(-c3ccc(C(F)(F)F)cc3)n2)CCN1,test_scaffolds
O=C(NCc1ccco1)c1nnn(-c2ccc(Br)cc2)n1,test_scaffolds
Cc1cc(C(=O)NC2(c3nc(C)no3)CCCCC2)[nH]n1,test_scaffolds
Cc1noc(C2(NC(=O)Nc3cccc(F)c3)CCCCC2)n1,test_scaffolds
COc1cccc(CNC(=O)NC2(c3nc(C)no3)CCCCC2)c1,test_scaffolds
O=C(NC1(c2nc(C3CC3)no2)CCCCC1)c1ccc(F)c(F)c1,test_scaffolds
O=C(NCC1CCCO1)NC1(c2nc(C3CC3)no2)CCCCC1,test_scaffolds
COc1ccccc1NC(=O)C1COCC(=O)N1Cc1ccccc1,test_scaffolds
N#Cc1ccccc1NC(=O)C1COCC(=O)N1Cc1ccccc1,test_scaffolds
O=C(Nc1cc(F)ccc1F)C1COCC(=O)N1Cc1ccccc1,test_scaffolds
Cc1nnsc1C(=O)NCC#CCN1CCOCC1,test_scaffolds
O=C(NCC#CCN1CCOCC1)c1cc(-c2ccccc2)on1,test_scaffolds
O=S(=O)(NCC#CCN1CCOCC1)c1cccnc1,test_scaffolds
Cn1cccc(C(=O)NCC#CCN2CCc3ccccc3C2)c1=O,test_scaffolds
CN(CC#CCNC(=O)C1CC1)Cc1ccccc1,test_scaffolds
O=S(=O)(C1CC1)N1CCC(c2nnc(C(F)(F)F)o2)CC1,test_scaffolds
CC1Oc2ccccc2CN(CCc2cccs2)C1=O,test_scaffolds
O=C(NCC1CCCO1)c1nnn(-c2ccccc2)c1-c1ccccn1,test_scaffolds
CNC(=O)c1nnn(-c2ccccc2F)c1-c1ccccn1,test_scaffolds
NC(=O)c1nnn(-c2ccccc2Cl)c1-c1ccccn1,test_scaffolds
Cc1noc(-c2ccc(=O)n(Cc3nc(-c4cccs4)no3)c2)n1,test_scaffolds
COC(=O)N1CCc2ccccc2C1C(=O)NCc1ccncc1,test_scaffolds
CC(=O)Nc1nc2c(s1)-c1nc(C)sc1CC2,test_scaffolds
Cc1noc(-c2cccn(CC(=O)NCCC3=CCCCC3)c2=O)n1,test_scaffolds
Cc1noc(-c2cccn(Cc3noc(-c4ccco4)n3)c2=O)n1,test_scaffolds
Cn1nc(-c2ccccc2)cc1C(=O)Nc1nc2c(s1)COCC2,test_scaffolds
O=C(Nc1nc2c(s1)COCC2)c1ccncc1,test_scaffolds
Cn1cc(C(=O)Nc2nc3c(s2)COCC3)nn1,test_scaffolds
O=C(NCc1cccs1)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
O=C(Nc1cc(N2CCCCC2)ncn1)c1cccs1,test_scaffolds
O=C(CCSc1ccccc1)Nc1cc(N2CCCC2)ncn1,test_scaffolds
Cc1ccc(=O)n(CC(=O)Nc2cc(N3CCC(C)CC3)ncn2)n1,test_scaffolds
CC1CCN(c2cc(NC(=O)Cn3cccc3)ncn2)CC1,test_scaffolds
Cc1cc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)ncn1,test_scaffolds
CCOc1cc(NC(=O)c2ccccc2Cl)ncn1,test_scaffolds
O=C(N1C2CCC1COC2)C12CC3CC(CC(C3)C1)C2,test_scaffolds
COc1cccc2sc(N3CC(OC(=O)c4ccno4)C3)nc12,test_scaffolds
Cc1cc(C(=O)OC2CN(c3nc4ccccc4s3)C2)c(C)o1,test_scaffolds
Cc1cc(C(=O)OC2CN(c3nc4ccccc4s3)C2)on1,test_scaffolds
CN1C(=O)Cc2cc(NC(=O)c3cc(C4CC4)on3)ccc21,test_scaffolds
O=C(NCC1(c2cccs2)CCOCC1)c1cc(C2CC2)on1,test_scaffolds
O=C(C1CC=CCC1)N(CCc1cccs1)Cc1cccnc1,test_scaffolds
O=C(c1cc(C2CC2)on1)N(Cc1ccsc1)C1CC1,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1ccc(OC(F)(F)F)cc1,test_scaffolds
O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)C1CC=CCC1,test_scaffolds
O=C(Nc1ccc(CC(=O)N2CCC(O)CC2)cc1)C1CC=CCC1,test_scaffolds
Cc1cc(C)n(CCNC(=O)NCCOc2ccccc2)n1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1ccc(OC(F)(F)F)cc1,test_scaffolds
CC(O)(CNC(=O)c1cc(C2CC2)on1)c1ccccc1,test_scaffolds
O=C(NCC(O)c1ccc(C(F)(F)F)cc1)c1cc(C2CC2)on1,test_scaffolds
Cc1cc(CNC(=O)c2cc(C3CC3)on2)c(C)o1,test_scaffolds
CC(O)(CNC(=O)c1ccc(OC(F)(F)F)cc1)c1cccs1,test_scaffolds
Cc1cc(C(F)(F)F)nc(CCNC(=O)Nc2cccs2)n1,test_scaffolds
COc1ccc(Cl)cc1C(=O)Nc1cnoc1,test_scaffolds
O=C(Nc1cnoc1)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(Nc1cnoc1)c1ccccc1C(F)(F)F,test_scaffolds
O=C(Nc1cnoc1)c1cc(=O)c2ccccc2o1,test_scaffolds
COc1cccc2cc(C(=O)Nc3cnoc3)oc12,test_scaffolds
CCOc1ccc(C(=O)Nc2cnoc2)cc1OCC,test_scaffolds
COc1ccc(C(=O)Nc2cnoc2)c(OC)c1OC,test_scaffolds
O=C(Nc1cnoc1)c1ccc(Oc2ccccc2)cc1,test_scaffolds
O=C(CC(c1ccccc1)c1ccccc1)Nc1cnoc1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cnoc2)cc1,test_scaffolds
O=C(Nc1cnoc1)c1ccc(OC(F)(F)F)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCC(O)c1ccoc1,test_scaffolds
CCC(C(=O)NCC(O)c1ccoc1)c1ccccc1,test_scaffolds
COc1cccc(CC(=O)NCC(O)c2ccoc2)c1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)NCC(O)c1ccoc1,test_scaffolds
O=C(NCC(O)c1ccoc1)c1cccc2ccccc12,test_scaffolds
O=C(NCC(O)c1ccoc1)c1ccc(-c2ccccc2)cc1,test_scaffolds
CCOc1ccc2ccccc2c1C(=O)NCC(O)c1ccoc1,test_scaffolds
O=C(NCc1ccc(F)cc1)NCC(O)c1ccoc1,test_scaffolds
COc1ccc(CNC(=O)NCC(O)c2ccoc2)cc1,test_scaffolds
O=C(NCc1ccc(Cl)cc1)NCC(O)c1ccoc1,test_scaffolds
O=C(NCC(O)c1ccoc1)NC(c1ccccc1)c1ccccc1,test_scaffolds
O=C(Nc1cnc(Oc2ccccc2F)nc1)c1ccco1,test_scaffolds
O=C(NCCNc1ccc(-n2cccc2)nn1)c1ccncc1,test_scaffolds
O=C(NCCNc1cc(-n2cccc2)ncn1)c1ccncc1,test_scaffolds
Cc1nnc(NC(=O)c2c[nH]c(=O)n(Cc3ccco3)c2=O)s1,test_scaffolds
O=C(NCCC1=CCCCC1)c1c[nH]c(=O)n(Cc2ccco2)c1=O,test_scaffolds
O=C(NCc1cccs1)c1ccc(N2CCCC2)nn1,test_scaffolds
Cc1cc(NC(=O)c2ccc(N3CCCC3)nn2)n(-c2ccccc2)n1,test_scaffolds
Cc1cc(NC(=O)c2ccc(N3CCCCC3)nn2)no1,test_scaffolds
COc1ccccc1CCNC(=O)c1ccc(N2CCOCC2)nn1,test_scaffolds
O=C(NCCOc1ccccc1)c1ccc(N2CCOCC2)nn1,test_scaffolds
CCOC(C)c1nc(CN(C)C(=O)c2ccccc2O)cs1,test_scaffolds
CCc1ocnc1C(=O)N1CCN(C(=O)c2ncoc2CC)C(C)C1,test_scaffolds
O=C(Nc1cccc(N2CCCNC2=O)c1)c1ccc2[nH]cnc2c1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)NCC1(O)CCCc2ccccc21,test_scaffolds
O=C(NCC1(O)CCCc2ccccc21)c1csnn1,test_scaffolds
CCOC(=O)c1cc(NC(=O)c2ccc[nH]2)cn1C,test_scaffolds
Cc1cc(C(=O)NCC2(O)CCOCC2)c2ccccc2n1,test_scaffolds
COC(=O)c1ccccc1NC(=O)Cn1ccc2cc(OC)ccc21,test_scaffolds
O=C(CCCc1ccc(Cl)cc1)N1CCN(CCO)CC1,test_scaffolds
COc1cccc(C(=O)NCC(C)(O)C2CCCC2)c1,test_scaffolds
COC(=O)CC1CC(=O)c2c(cc(OC)cc2OC)C1,test_scaffolds
Cc1nc2n(C)c3ccccc3n2c1CCC(N)=O,test_scaffolds
O=c1[nH]c2cc3nc4[nH]c5ccccc5c4nc3cc2[nH]1,test_scaffolds
Cc1cc(CO)c2cc(Br)ccc2n1,test_scaffolds
CC(C)Oc1cc(-n2ccn(C)c2=O)c(F)cc1Cl,test_scaffolds
OC(c1ccc(Cl)cc1)c1nncc2ccccc12,test_scaffolds
CCOC(=O)c1cc(NC(=O)c2cccn2C)c[nH]1,test_scaffolds
CCOC(=O)c1cc(NC(=O)c2cc3c(C)nn(C)c3s2)c[nH]1,test_scaffolds
CCOC(=O)c1cc(NC(=O)c2ncoc2-c2ccc(C)cc2)c[nH]1,test_scaffolds
CCOC(=O)c1c(C#N)c(SCC(N)=O)nc2c1CCCC2,test_scaffolds
COC(=O)C1CC2CC(C(C)(C)C)CC(C1)C2=O,test_scaffolds
OCCCn1c(-c2cccs2)cn2c3ccccc3nc12,test_scaffolds
CN(C)c1ccc(C(=O)C(O)c2cccnc2)cc1,test_scaffolds
CNC(=O)C1=NC(c2ccccc2)OC1c1ccco1,test_scaffolds
O=c1[nH]c(=O)n(C2OC(CO)CC2(F)F)cc1Br,test_scaffolds
COC(NC(C)=O)C1=NC(c2ccccc2)c2ccccc2NC1=O,test_scaffolds
CCOC(=O)c1nc[nH]c1N(C)Cc1ccccc1,test_scaffolds
Cc1sc(C(=O)N2CCOCC2)c(NC(=O)c2ccccc2)c1C,test_scaffolds
COc1cc2c3c(c1O)NC(=O)CC3N(C(=O)OC(C)(C)C)CC2,test_scaffolds
Cc1noc(COc2ccccc2OCC(=O)N2CCOCC2)n1,test_scaffolds
COC(=O)C1(C(F)(F)F)N=C2C=CC=C(C)N2C(c2ccccc2)=N1,test_scaffolds
CCCOc1ccc(C2(C(=O)NCCO)CCCC2)cc1,test_scaffolds
COC(=O)C1C(O)C(=O)N2CCc3ccccc3C12,test_scaffolds
O=C(Nc1cccc(Cl)c1)OCC1OCCO1,test_scaffolds
Nc1cc(-n2cnnn2)ccc1Oc1ccc(-n2cnnn2)cc1N,test_scaffolds
CN1CC2c3ccccc3Sc3ccccc3N2C(=O)C1=O,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)c1)Nn1cnc2ccccc21,test_scaffolds
COCc1cc(C)nc2oc(C(=O)c3ccc(Cl)cc3)c(N)c12,test_scaffolds
Cc1cn(-c2ccc(OC(=O)NC(C)(C)C)c(Cl)c2)c(=O)n1C,test_scaffolds
COC(=O)c1cn2ncc3ccccc3c2c1C(=O)OC,test_scaffolds
CN1C(=O)C(C(=O)Nc2cc(Cl)ccc2Cl)c2ccccc21,test_scaffolds
Cc1ncn2c(Sc3ccc(O)cc3)nsc12,test_scaffolds
Cc1cn(C2CC(NC(=O)C(C)C)C(CO)O2)c(=O)[nH]c1=O,test_scaffolds
CN(C)c1cnnc2c1c(N)nn2C1OC(CO)C(O)C1O,test_scaffolds
O=C(c1cc(=O)c2cc(Br)ccc2o1)N1CCCCC1,test_scaffolds
CCOC(=O)C12CC3CCC(C)CC3(O1)N(Cc1ccccc1)C2=O,test_scaffolds
O=C(c1ccccc1Br)n1c(=O)oc2ccccc21,test_scaffolds
N#Cc1nc2ccccc2n1-c1ccc(Cl)cc1,test_scaffolds
c1ccc2c(c1)c1ccccc1c1nn3cnnc3nc21,test_scaffolds
CC(=O)Nc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
Cc1nc(C)c(C(=O)c2oc3ccccc3c2N)o1,test_scaffolds
N#Cc1c2ncn(Cc3ccccc3)c(=O)c2c2n1CCC2,test_scaffolds
COc1ccc(OCCCC(=O)Nc2ccnc(C)c2)cc1,test_scaffolds
CCN(CC)C(=O)CSc1nc(-c2cccnc2)ccc1C#N,test_scaffolds
CC(=O)OCCc1sc(=O)n(Cc2cnc(C)nc2N)c1C,test_scaffolds
CCOC(=O)c1sc2c(c1NC(C)=O)CCC2,test_scaffolds
Nc1cc2c(cc1N1CCOCC1)C(F)(F)OC2(F)F,test_scaffolds
O=S(=O)(c1c[nH]c2ncccc12)N1CCCC1,test_scaffolds
CCNC(=O)c1[nH]c2ccc(C)cc2c1N1CCCC1=O,test_scaffolds
Cc1ccc2[nH]c(C(=O)NC(C)C)c(N3CCCC3=O)c2c1,test_scaffolds
CNC(=O)c1[nH]c2ccc(C)cc2c1N1CCCC1=O,test_scaffolds
Cc1ccc2[nH]c(C(N)=O)c(N3CCCC3=O)c2c1,test_scaffolds
CCNC(=O)c1[nH]c2ccccc2c1N1CCCC1=O,test_scaffolds
CC(C)NC(=O)c1[nH]c2ccccc2c1N1CCCC1=O,test_scaffolds
CNC(=O)c1[nH]c2ccccc2c1N1CCCC1=O,test_scaffolds
CN(C)C(=O)c1[nH]c2ccccc2c1N1CCCC1=O,test_scaffolds
CCNC(=O)c1[nH]c2ccc(F)cc2c1N1CCCC1=O,test_scaffolds
CNC(=O)c1[nH]c2ccc(F)cc2c1N1CCCC1=O,test_scaffolds
NC(=O)c1[nH]c2ccc(F)cc2c1N1CCCC1=O,test_scaffolds
Cc1ccc(C)c(-c2cc(C(=O)N3CCN(C)CC3)[nH]n2)c1,test_scaffolds
CCN1CCN(C(=O)c2cc(-c3ccccc3C)n[nH]2)CC1,test_scaffolds
Cc1ccc2ccc3cc(C(=O)N4CCCCCC4)[nH]c3c2n1,test_scaffolds
Cc1ccc2ccc3cc(C(=O)NCCc4ccccc4)[nH]c3c2n1,test_scaffolds
O=C(NCCc1ccccc1)c1cc2ccc3cccnc3c2[nH]1,test_scaffolds
COc1ccc(CNC(=O)c2n[nH]nc2Nc2ccccc2)cc1,test_scaffolds
Cc1cc(C)c(C(=O)N2CCCC(C(=O)NC3CCCCC3)C2)[nH]1,test_scaffolds
Cc1[nH]c(C(=O)N2CCCC(C(=O)N3CCCC3)C2)c(C)c1C,test_scaffolds
Cc1[nH]c(C(=O)N2CCCC(C(=O)NC3CCCCC3)C2)c(C)c1C,test_scaffolds
CCc1ncc(C(=O)Nc2ccccc2C(F)(F)F)c(C)n1,test_scaffolds
CCc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(C)n1,test_scaffolds
CCc1ncc(C(=O)Nc2cccc(Cl)c2C)c(C)n1,test_scaffolds
COc1ccc(NC(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1,test_scaffolds
O=C(Nc1cccc(F)c1)c1ccc2c(c1)CCN2C(=O)C1CC1,test_scaffolds
Cc1ccccc1NC(=O)c1ccc2c(c1)CCN2C(=O)C1CC1,test_scaffolds
COc1ccccc1NC(=O)c1ccc2c(c1)CCN2C(=O)C1CC1,test_scaffolds
O=C(Nc1ccccc1)c1ccc2c(c1)CCN2C(=O)C1CC1,test_scaffolds
CS(=O)(=O)N1CCN(c2ccc(=O)n(-c3ccccc3)n2)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(c2ccc(=O)n(-c3ccccc3)n2)CC1,test_scaffolds
Cc1ccc(-n2nc(N3CCN(S(C)(=O)=O)CC3)ccc2=O)cc1,test_scaffolds
COCC(=O)N1CCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)CC1,test_scaffolds
CCC(=O)N1CCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)CC1,test_scaffolds
CCCC(=O)N1CCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)CC1,test_scaffolds
CCC(=O)N1CCN(c2ccc(=O)n(-c3ccc(C)c(C)c3)n2)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(c2ccc(=O)n(-c3ccccc3)n2)CC1,test_scaffolds
COCC(=O)N1CCN(c2ccc(=O)n(-c3ccccc3)n2)CC1,test_scaffolds
CCC(=O)N1CCN(c2ccc(=O)n(-c3ccccc3)n2)CC1,test_scaffolds
CCCCC(=O)N1CCN(c2ccc(=O)n(-c3ccccc3)n2)CC1,test_scaffolds
CCCC(=O)N1CCN(c2ccc(=O)n(-c3ccccc3)n2)CC1,test_scaffolds
COCC(=O)N1CCN(c2ccc(=O)n(-c3ccc(C)cc3)n2)CC1,test_scaffolds
CCC(=O)N1CCN(c2ccc(=O)n(-c3ccc(C)cc3)n2)CC1,test_scaffolds
CCCC(=O)N1CCN(c2ccc(=O)n(-c3ccc(C)cc3)n2)CC1,test_scaffolds
Clc1cccc(-c2cc(-c3nc(-c4cccnc4)no3)[nH]n2)c1,test_scaffolds
COc1cccc(-c2cc(-c3nc(-c4cccnc4)no3)[nH]n2)c1,test_scaffolds
Cc1ccc(-c2cc(-c3nc(-c4cccnc4)no3)[nH]n2)c(C)c1,test_scaffolds
CC1CCN(C(=O)CCCc2ccccn2)C(c2ccco2)C1,test_scaffolds
O=C1C2CCCN2C(c2ccncc2)N1c1ccc(Cl)c(Cl)c1,test_scaffolds
CC1CCCN(c2nn3c(C(=O)NC(C)C)cc(=O)nc3s2)C1,test_scaffolds
Cc1nn(CCC(=O)NCCC2=CCCCC2)c(=O)c2noc(C)c12,test_scaffolds
Cc1nn(CCCC(=O)N2CCCCCC2)c(=O)c2noc(C)c12,test_scaffolds
O=C(Nc1cccnc1)c1csc2nc[nH]c(=O)c12,test_scaffolds
CCN1C(=O)Cc2cc(C(=O)N3CCOCC3)ccc21,test_scaffolds
Cc1n[nH]c(C2CCCN2Cc2ccc(F)cc2F)n1,test_scaffolds
Cc1noc(COC2CCCN(S(=O)(=O)c3cn(C)cn3)C2)n1,test_scaffolds
O=C(c1cccnc1)N1CCCC(OCc2nc(C3CC3)no2)C1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(OCc3nc(C4CC4)no3)C2)cn1,test_scaffolds
O=C(c1ccccn1)N1CCCC(OCc2nc(C3CC3)no2)C1,test_scaffolds
O=C(NCc1nnc2n1CCCC2)c1cc(-c2cccs2)n[nH]1,test_scaffolds
Cc1noc(C2CN(C(=O)C3CCCC3)CC23CCOCC3)n1,test_scaffolds
CCC(=O)N1CCC(c2nc(CC)cs2)CC1,test_scaffolds
CN1C(=O)Cc2cc(-c3cn4cc(CO)ccc4n3)ccc21,test_scaffolds
O=C1Cc2cc(-c3cn4cc(CO)ccc4n3)ccc2N1,test_scaffolds
OCc1ccn2cc(-c3ccc4c(c3)CCC4)nc2c1,test_scaffolds
CN1C(=O)Cc2cc(-c3cn4ccc(CO)cc4n3)ccc21,test_scaffolds
O=C1Cc2cc(-c3cn4ccc(CO)cc4n3)ccc2N1,test_scaffolds
OCc1cccn2cc(-c3ccc4c(c3)CCC4)nc12,test_scaffolds
CN1C(=O)Cc2cc(-c3cn4cccc(CO)c4n3)ccc21,test_scaffolds
O=C1Cc2cc(-c3cn4cccc(CO)c4n3)ccc2N1,test_scaffolds
O=C(Cn1c(=O)oc2ccc(CO)cc21)Nc1ccccn1,test_scaffolds
O=C(Cn1c(=O)oc2cc(CO)ccc21)Nc1ccccn1,test_scaffolds
OCc1ccc2nc(CCCOc3ccccc3)oc2c1,test_scaffolds
OCc1ccc2nc(C(Cl)(Cl)Cl)oc2c1,test_scaffolds
OCc1ccc2oc(CCCOc3ccccc3)nc2c1,test_scaffolds
OCc1ccc2oc(C(Cl)(Cl)Cl)nc2c1,test_scaffolds
O=C1CSc2nc(CCOc3ccccc3)nn21,test_scaffolds
O=C(CCc1nc2n(n1)C(=O)CS2)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)CCc2nc3n(n2)C(=O)CS3)cc1,test_scaffolds
CC(=O)N1c2ccc(-c3nonc3N)cc2CC1C,test_scaffolds
CCC(C(=O)OCc1ccccc1)c1nonc1N,test_scaffolds
CCC(C(=O)OC1CCCCC1)c1nonc1N,test_scaffolds
CC(C)(C)C1CCC(OC(=O)Cc2nonc2N)CC1,test_scaffolds
COc1ccc(C(=O)Cc2nonc2N)c(OC)c1,test_scaffolds
Nc1nonc1CC(=O)c1ccc(Br)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Cc2nonc2N)cc1,test_scaffolds
Cc1ccc(NC(=O)N2CCCN(C(=O)c3ccco3)CC2)s1,test_scaffolds
Nc1nc2cc(F)c(F)cc2n1CC(=O)c1ccccc1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)N(CC(F)F)C2CC2)cc1,test_scaffolds
Nc1nc2cc(Cl)ccc2n1CC(=O)c1ccccc1,test_scaffolds
COc1ccccc1Cn1c(=O)c2sccc2n2c(=O)[nH]nc12,test_scaffolds
Cc1ccc(NC(=O)N(C)CCC(=O)NC2CC2)s1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)CC(N)c1ccncc1,test_scaffolds
C#CCCC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
Cc1nc2nc(N)nn2c(C)c1CC(=O)N(C)C(C)c1ccco1,test_scaffolds
CCn1nc2n(Cc3ccccc3)c(=O)c3sccc3n2c1=O,test_scaffolds
Cc1ccc(CNS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)o1,test_scaffolds
COCCN(Cc1ccco1)C(=O)c1cccc2ncccc12,test_scaffolds
Cc1ccc(CNS(=O)(=O)c2ccc(-c3[nH]nc(C)c3C)o2)cc1,test_scaffolds
Cc1ccc(CNS(=O)(=O)c2ccc(-c3[nH]nc(C)c3C)o2)o1,test_scaffolds
Cc1n[nH]c(-c2ccc(S(=O)(=O)NCc3ccccc3)o2)c1C,test_scaffolds
Cc1ccccc1CNS(=O)(=O)c1ccc(-c2[nH]nc(C)c2C)o1,test_scaffolds
CCN(C(=O)Cc1cn2ccsc2n1)C1CCCC1,test_scaffolds
CCN(C(=O)Cn1cc(C(F)(F)F)ccc1=O)C1CCCC1,test_scaffolds
CCN(CCc1ccccc1)C(=O)CC1OC(=O)c2ccccc21,test_scaffolds
CCN(Cc1ccccc1C)C(=O)C(NC(=O)c1ccco1)C(C)C,test_scaffolds
CCCCN(Cc1ccccc1F)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
CC(C)N(Cc1ccc(C#N)cc1)C(=O)C1(C)CC1(Cl)Cl,test_scaffolds
Cc1ccc2oc(CN3CCN(S(C)(=O)=O)CC3)nc2c1,test_scaffolds
Cc1cc(-c2cc(S(=O)(=O)N3CCCCC3C)c(C)s2)on1,test_scaffolds
Cc1cc(-c2cc(S(=O)(=O)N3CCCC3)c(C)s2)on1,test_scaffolds
Cc1cc(-c2cc(S(=O)(=O)N3CCCCC3)c(C)s2)on1,test_scaffolds
Cc1noc(-c2cc(S(=O)(=O)N3CCCC3)c(C)s2)c1C,test_scaffolds
Cc1noc(-c2cc(S(=O)(=O)N3CCCCC3)c(C)s2)c1C,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N(Cc1cccc(Cl)c1)C(C)C,test_scaffolds
Cc1sc(-c2ccno2)cc1S(=O)(=O)N1CCCCC1C,test_scaffolds
Cc1sc(-c2ccno2)cc1S(=O)(=O)N1CCC(C)CC1,test_scaffolds
Cc1sc(-c2ccno2)cc1S(=O)(=O)N1CCCC1,test_scaffolds
Cc1sc(-c2ccno2)cc1S(=O)(=O)N1CCCCC1,test_scaffolds
CCc1ncc(C(=O)Nc2cccc(C(F)(F)F)c2)c(C)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(Cl)cc2)c(C)n1,test_scaffolds
CCc1ncc(C(=O)Nc2cccc(C)c2C)c(C)n1,test_scaffolds
CCOc1ccc(NC(=O)c2cnc(CC)nc2C)cc1,test_scaffolds
CCc1ncc(C(=O)Nc2ccccc2C)c(C)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(C)c(C)c2)c(C)n1,test_scaffolds
CCc1ncc(C(=O)Nc2cccc(C(C)=O)c2)c(C)n1,test_scaffolds
CCc1ncc(C(=O)Nc2cc(Cl)ccc2OC)c(C)n1,test_scaffolds
CCOc1ccc(OCC)c(NC(=O)c2cnc(CC)nc2C)c1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(C)cc2)c(C)n1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)c2cnc(C)nc2C)c1,test_scaffolds
COc1cc(NC(=O)c2cnc(C)nc2C)cc(OC)c1OC,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cnc(C(C)C)nc2C)cc1,test_scaffolds
Cc1nc(C(C)C)ncc1C(=O)Nc1ccccc1C(F)(F)F,test_scaffolds
COc1ccc(NC(=O)c2cnc(C(C)C)nc2C)cc1OC,test_scaffolds
COc1ccc(NC(=O)c2cnc(C(C)C)nc2C)cc1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)c1cnc(C(C)C)nc1C,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)c1cnc(C(C)C)nc1C,test_scaffolds
Cc1cccc(NC(=O)c2cnc(C(C)C)nc2C)c1C,test_scaffolds
Cc1cccc(C)c1NC(=O)c1cnc(C(C)C)nc1C,test_scaffolds
Cc1nc(C(C)C)ncc1C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
Cc1ccccc1NC(=O)c1cnc(C(C)C)nc1C,test_scaffolds
COc1cc(NC(=O)c2cnc(C(C)C)nc2C)cc(OC)c1OC,test_scaffolds
Cc1nc(C(C)C)ncc1C(=O)Nc1cccc(Cl)c1C,test_scaffolds
Cc1ccc(NC(=O)c2cnc(C(C)C)nc2C)cc1Cl,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cnc(C(C)C)nc2C)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(C(C)C)nc2C)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(C(C)C)nc2C)c(Cl)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(C(C)C)nc2C)cc1C,test_scaffolds
Cc1cc(C)c(NC(=O)c2cnc(C(C)C)nc2C)c(C)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cnc(C(C)C)nc2C)c1,test_scaffolds
Cc1cc(NC(=O)c2cnc(C(C)C)nc2C)ccc1Br,test_scaffolds
Cc1nc(C(C)C)ncc1C(=O)Nc1cc(F)ccc1F,test_scaffolds
CCOc1ccccc1NC(=O)c1cnc(C(C)C)nc1C,test_scaffolds
Cc1cc(Br)ccc1NC(=O)c1cnc(C(C)C)nc1C,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)c1cnc(C(C)C)nc1C,test_scaffolds
CCOc1ccc(OCC)c(NC(=O)c2cnc(C(C)C)nc2C)c1,test_scaffolds
Cc1nc(C(C)C)ncc1C(=O)Nc1ccc(Br)cc1,test_scaffolds
COc1cc(Cl)c(NC(=O)c2cnc(C(C)C)nc2C)c(OC)c1,test_scaffolds
Cc1nc(-c2ccccc2)ncc1C(=O)NCC1CCCO1,test_scaffolds
COc1cccc(NC(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c1,test_scaffolds
Cc1c(-c2nnc(C(=O)NCCc3ccccc3)o2)oc2ccccc12,test_scaffolds
CCC(=O)N1CCN(c2ccc(=O)n(-c3ccc(Cl)cc3)n2)CC1,test_scaffolds
CC1CCCC(N(C)C(=O)CSc2nnnn2C2CCCC2)C1,test_scaffolds
COC(=O)c1cc(-c2ccc3c(c2)CCN3C(C)=O)[nH]c1N,test_scaffolds
N#CC(C(=O)CSc1ccncc1)c1ccc(C(F)(F)F)cn1,test_scaffolds
COC(=O)c1cc(-c2ccc3c(c2)CC(=O)N3C)[nH]c1N,test_scaffolds
COC(=O)c1cc(-c2ccc3c(c2)CC(=O)N3)[nH]c1N,test_scaffolds
N#CC(C(=O)C1CC1c1ccccc1F)c1ccc(C(F)(F)F)cn1,test_scaffolds
CCOC(=O)c1cc(-c2ccc3c(c2)CC(=O)N3C)[nH]c1N,test_scaffolds
CCOC(=O)c1cc(-c2ccc3c(c2)CC(=O)N3)[nH]c1N,test_scaffolds
CCOc1ccc(CC(=O)C(C#N)c2ccc(C(F)(F)F)cn2)cc1,test_scaffolds
Cc1cc(C(=O)N(C)C(C)c2ccco2)c(C)n1C1CC1,test_scaffolds
O=C(Nc1nc2c(s1)COCC2)C1(c2ccccc2)CCOCC1,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c(C(=O)N(C)CC)cc(C3CC3)nc21,test_scaffolds
CCN(C)C(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,test_scaffolds
CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccccc1,test_scaffolds
CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)CC1CC2CCC1C2,test_scaffolds
CC(C)CN(C(=O)c1ccc(=O)[nH]c1)C1CCCCC1,test_scaffolds
COCCN(Cc1ccc(C#N)cc1)C(=O)C1(C)CC1(Cl)Cl,test_scaffolds
COc1cc(NC(=O)c2csnn2)ccc1N1CCCC1=O,test_scaffolds
Cc1cc(C)c(-c2nnc(SCc3nnc(C)o3)o2)c(C)c1,test_scaffolds
CN(C)C(=O)c1cccc(C(=O)N2CCCc3ccccc32)c1,test_scaffolds
CCC1CCCCN1C(=O)c1cc(C(=O)OC)nn1-c1ccccc1,test_scaffolds
O=C(NCC(=O)N1CCCc2ccccc21)c1n[nH]c2c1CCCC2,test_scaffolds
CC(=O)c1ccc(OC(=O)c2cccc(C(=O)N(C)C)c2)cc1,test_scaffolds
CN(C)C(=O)c1cccc(C(=O)Oc2ccccc2F)c1,test_scaffolds
CN(C)C(=O)c1cccc(C(=O)Oc2ccccc2Cl)c1,test_scaffolds
CN(C)C(=O)c1cccc(C(=O)Oc2ccc(Cl)cc2)c1,test_scaffolds
Cc1cccc(OC(=O)c2cccc(C(=O)N(C)C)c2)c1,test_scaffolds
Cc1ccccc1OC(=O)c1cccc(C(=O)N(C)C)c1,test_scaffolds
CN(C)C(=O)c1cccc(C(=O)Oc2ccccc2)c1,test_scaffolds
COC(=O)Nc1cccc(C(=O)Oc2ccccc2)c1,test_scaffolds
COC(=O)Nc1cccc(C(=O)Oc2ccc(C#N)cc2)c1,test_scaffolds
COc1ccccc1OC(=O)c1cccc(C(=O)N(C)C)c1,test_scaffolds
CN(C)C(=O)c1cccc(C(=O)Oc2cccc(F)c2)c1,test_scaffolds
CCCOc1cn(-c2ccccc2)nc1C(=O)NCc1ccccn1,test_scaffolds
O=C(NCc1ccncc1)C1CCCN1c1ncnc2sccc12,test_scaffolds
CCOc1cn(-c2ccccc2)nc1C(=O)NCc1ccncc1,test_scaffolds
CCCOc1cn(-c2ccccc2)nc1C(=O)NCc1ccncc1,test_scaffolds
COc1ccc(OC(=O)c2cccc(C(=O)N(C)C)c2)cc1,test_scaffolds
O=C(c1cc(F)c(F)c(F)c1)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(CNC(=O)CC1CCCCC1)N=c1[nH]c2ccccc2[nH]1,test_scaffolds
O=C(CNC(=O)Cc1cccs1)N=c1[nH]c2ccccc2[nH]1,test_scaffolds
CC(NC(=O)CC1CCCCC1)C(=O)N=c1[nH]c2ccccc2[nH]1,test_scaffolds
CCC(CC)NC(=O)C1CCCN1c1ncnc2sccc12,test_scaffolds
CCC(=O)c1ccc(OC(=O)c2cccc(C(=O)N(C)C)c2)cc1,test_scaffolds
CN(C)C(=O)c1cccc(C(=O)NCCCc2ccccc2)c1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(C(=O)N(C)C)c2)s1,test_scaffolds
c1cc(-c2noc(-c3ccsc3)n2)cc(-c2ccn[nH]2)c1,test_scaffolds
CC1CCCCC1NC(=O)C1CCCN1c1ncnc2sccc12,test_scaffolds
O=C(OCCCc1ccncc1)c1cc(F)c(F)c(F)c1,test_scaffolds
CCOc1ccc(OC(=O)c2cccc(C(=O)N(C)C)c2)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2cccc(C(=O)N(C)C)c2)cc1,test_scaffolds
CCCOCC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
NC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cscn1,test_scaffolds
CCOCCC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
COCCC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
C=CCCC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
COCCCC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O,test_scaffolds
CCCCCc1nnc(NC(=O)c2cccc(C(=O)N(C)C)c2)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cc(F)c(F)c(F)c2)s1,test_scaffolds
CC(=O)c1cccc(OC(=O)c2cccc(C(=O)N(C)C)c2)c1,test_scaffolds
COc1cc(C)ccc1OC(=O)c1cccc(C(=O)N(C)C)c1,test_scaffolds
O=C(Oc1ccc(-n2cnnn2)cc1)c1cscn1,test_scaffolds
CNC(=O)C(CC(C)C)NS(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1cccc(C(=O)N(C)C)c1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1cc(F)c(F)c(F)c1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccc(Br)cc1O,test_scaffolds
Cc1ccc(C(C)(C)C(=O)Nc2cccc(-n3cnnn3)c2)cc1,test_scaffolds
CC(C)COc1ncccc1C(=O)Nc1cccc(-n2cnnn2)c1,test_scaffolds
CC(C)(C(=O)Nc1cccc(-n2cnnn2)c1)c1ccc(F)cc1,test_scaffolds
Cc1noc(CCCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1cccc(C(=O)N(C)C)c1,test_scaffolds
CC(NC(=O)c1cccc(C(=O)N(C)C)c1)c1ccc2ccccc2c1,test_scaffolds
CSc1ccc(OC(=O)c2cccc(C(=O)N(C)C)c2)cc1,test_scaffolds
O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1cscn1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(C)c(Cl)c2)s1,test_scaffolds
COc1ccccc1OCCOc1cccc(F)c1,test_scaffolds
CCOC(=O)CNC(=O)N1CCN(Cc2nc3ccccc3o2)CC1,test_scaffolds
CC(C)NC(=O)N1CCN(Cc2nc3ccccc3o2)CC1,test_scaffolds
CCC(C)NC(=O)N1CCN(Cc2nc3ccccc3o2)CC1,test_scaffolds
CC(C)CNC(=O)N1CCN(Cc2nc3ccccc3o2)CC1,test_scaffolds
CC(C)NC(=O)N1CCN(Cc2nc3ccc(Cl)cc3o2)CC1,test_scaffolds
COCCNC(=O)N1CCN(Cc2nc3ccc(C)cc3o2)CC1,test_scaffolds
CCCNC(=O)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1,test_scaffolds
CCC(C)NC(=O)N1CCN(Cc2nc3cc(C)ccc3o2)CC1,test_scaffolds
Cc1ccc2oc(CN3CCN(C(=O)NCC(C)C)CC3)nc2c1,test_scaffolds
CCC(=O)N1CCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)CC1,test_scaffolds
CCCCc1nc(CSc2nnc(C)s2)cs1,test_scaffolds
CC1CCC(N(C(=O)CSc2n[nH]c(=O)n2C)C2CC2)CC1,test_scaffolds
Cc1cccc(-c2noc(CSc3n[nH]c(=O)n3C)n2)c1,test_scaffolds
CC(C)(C)OC(=O)CCSc1nnnn1C1CCCC1,test_scaffolds
CCCCC1CCC(C(=O)N(C)CC(=O)N2CCOCC2)CC1,test_scaffolds
CCC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
Cc1ccoc1C(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
COC(=O)C(c1ccc(F)cc1)N1CCN(C(=O)C(C)(C)C)CC1,test_scaffolds
CCC(=O)N1CCN(C(C(=O)OC)c2ccc(F)cc2)CC1,test_scaffolds
CCc1noc(C)c1C(=O)N(Cc1c(F)cccc1Cl)C1CC1,test_scaffolds
Cc1cc(C)c(C(=O)Nc2nc(-c3ccccc3)cs2)c(=O)[nH]1,test_scaffolds
Cc1nn(C)c2sc(C(=O)Nc3cccc4cnccc34)cc12,test_scaffolds
Cc1nc(COc2ccccc2C(=O)OC2CCCC2)no1,test_scaffolds
Cc1nc(COc2ccccc2C(=O)OCC(F)(F)F)no1,test_scaffolds
O=C(CCc1nc(-c2ccncc2)no1)Oc1ccc2ccccc2c1,test_scaffolds
O=C(CCc1ccc2nc[nH]c2c1)Nc1ccc2c(c1)OCCO2,test_scaffolds
CN(C)C(=O)Cc1nc(CSc2ncccc2Cl)cs1,test_scaffolds
CC(C)S(=O)(=O)c1ccccc1C(=O)Oc1ccc(C#N)cc1,test_scaffolds
Cc1ccc(-c2nc(C(=O)OCC(F)(F)F)cs2)o1,test_scaffolds
COC1CCCC(OC(=O)C(C)OCc2ccccc2)C1,test_scaffolds
COc1cccc(COC(=O)c2ccc(-n3nc(C)cc3C)nc2)c1,test_scaffolds
O=C(OCC1CCCCO1)c1cc(-c2ccccc2)no1,test_scaffolds
Cc1ccc(-c2cc(C(=O)OCC3CCCCO3)on2)cc1,test_scaffolds
Cc1nnc(-c2cc(NC(=O)c3cccc4[nH]ccc34)c(C)s2)o1,test_scaffolds
O=C(Nc1cc(-c2ccccn2)no1)c1cccc2[nH]ccc12,test_scaffolds
COc1cc(C)ccc1OC(=O)c1ccccc1S(=O)(=O)C(C)C,test_scaffolds
Cc1ccc2ncc(C(=O)N3CCCC3)c(Cl)c2c1,test_scaffolds
CCc1ccc(C(COC)NC2=NS(=O)(=O)c3ccccc32)o1,test_scaffolds
CCn1c(CCNC(=O)Cc2ccsc2)nc2cccnc21,test_scaffolds
CCn1c(CCNC(=O)Cc2cccs2)nc2cccnc21,test_scaffolds
CC(C)n1c(CCNC(=O)Cc2cccs2)nc2cccnc21,test_scaffolds
CC(=O)N1CCCc2cc(-c3cc(N)[nH]n3)ccc21,test_scaffolds
CCS(=O)(=O)NCCc1c[nH]c2ncccc12,test_scaffolds
Nc1cccc(-n2cc(-c3ccc4[nH]c(=O)oc4c3)nn2)c1,test_scaffolds
Nc1cccc(-n2cc(-c3ccc4c(c3)CCC4)nn2)c1,test_scaffolds
COc1ccc(-n2cc(-c3ccc4c(c3)CCC4)nn2)cc1N,test_scaffolds
COc1ccc(N)cc1-n1cc(-c2ccc3c(c2)CCC3)nn1,test_scaffolds
Cc1ccc(N)cc1-n1cc(-c2ccc3[nH]c(=O)oc3c2)nn1,test_scaffolds
Cc1ccc(N)cc1-n1cc(-c2ccc3c(c2)CCC3)nn1,test_scaffolds
Nc1ccc(-n2cc(-c3ccc4c(c3)CCC4)nn2)c(Cl)c1,test_scaffolds
Nc1c(-c2ccc3c(c2)CCC3)nnn1-c1ccc(O)cc1,test_scaffolds
Cn1ccnc1C(=O)N1CCC(Nc2ccccc2F)CC1,test_scaffolds
Nc1c(-c2ccc3c(c2)CCC3)nnn1-c1cccc(O)c1,test_scaffolds
Nc1c(-c2ccc3c(c2)CCC3)nnn1-c1ccccc1F,test_scaffolds
Nc1c(-c2ccc3c(c2)CCC3)nnn1-c1ccc(F)cc1,test_scaffolds
Nc1c(-c2ccccc2)nnn1-c1ccc2c(c1)OCO2,test_scaffolds
Cc1ccc(-c2nnn(-c3ccc4c(c3)OCO4)c2N)cc1,test_scaffolds
Nc1c(-c2ccc(F)cc2)nnn1-c1ccc2c(c1)OCO2,test_scaffolds
Nc1c(-c2ccccn2)nnn1-c1ccc2c(c1)OCO2,test_scaffolds
Nc1c(-c2ccc3c(c2)CCC3)nnn1-c1cccc(F)c1,test_scaffolds
N#Cc1cccc(-n2nnc(-c3ccc4c(c3)CCC4)c2N)c1,test_scaffolds
N#Cc1ccccc1-n1nnc(-c2ccc3c(c2)CCC3)c1N,test_scaffolds
Cc1cccc(-n2nnc(-c3ccc4c(c3)CCC4)c2N)c1,test_scaffolds
Cc1ccccc1-n1nnc(-c2ccc3c(c2)CCC3)c1N,test_scaffolds
Nc1c(-c2ccc3c(c2)CCC3)nnn1-c1ccccc1O,test_scaffolds
Cc1ccc(-n2nnc(-c3ccc4c(c3)CCC4)c2N)cc1,test_scaffolds
Nc1c(-c2ccc3[nH]c(=O)oc3c2)nnn1-c1ccccc1,test_scaffolds
Nc1c(-c2ccc3c(c2)CCC3)nnn1-c1ccccc1,test_scaffolds
O=C(C1CCCC1)N1CCC(c2cnn(-c3ccccc3)c2)CC1,test_scaffolds
Cc1cccc(-n2cc(C3CCN(C(=O)C4CC4)CC3)cn2)c1,test_scaffolds
O=C(C1CCCC1)N1CCC(c2cnn(-c3ccc(F)cc3)c2)CC1,test_scaffolds
O=C(C1CC1)N1CCC(c2cnn(-c3cccc(F)c3)c2)CC1,test_scaffolds
CCC(=O)NCCc1csc(C2CCN(C(=O)C3CC3)CC2)n1,test_scaffolds
CC(C)C(=O)NCCc1csc(C2CCN(C(=O)C3CC3)CC2)n1,test_scaffolds
CCNC(=O)N1CCC(c2nc(CCNC(=O)CC)cs2)CC1,test_scaffolds
COCCNC(=O)c1ccc(-c2cccnc2)nc1,test_scaffolds
CC(C)CNC(=O)c1ccc(-c2cccnc2)nc1,test_scaffolds
O=C(c1ccc(-c2cccnc2)nc1)N1CCN(c2ccccc2)CC1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(-c2cncnc2)nc1,test_scaffolds
O=C(Nc1cccc(Cl)c1)c1ccc(-c2cncnc2)nc1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)c1ccc(-c2cncnc2)nc1,test_scaffolds
O=C(Nc1ccc(F)cc1F)c1ccc(-c2cncnc2)nc1,test_scaffolds
CCCCN1CCN(C(=O)c2ccc(-c3cncnc3)nc2)CC1,test_scaffolds
O=C(NCCCN1CCCC1=O)c1ccc(-c2cccs2)nc1,test_scaffolds
CCOCC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CC(Sc1nnc(C2CC2)n1C)c1nc(-c2cccs2)no1,test_scaffolds
CCC(C)C(C(=O)NCc1cccc(C(N)=O)c1)c1ccccc1,test_scaffolds
COC(=O)c1oc2ccccc2c1CSc1nc(C)cc(N)n1,test_scaffolds
CCN(C)C(=O)c1occc1CSc1ccccc1,test_scaffolds
Cc1noc(-c2c(C)[nH]c(C)c2S(=O)(=O)Nc2ccccc2C)n1,test_scaffolds
COc1ccc(-c2nc(-c3ccc(=O)[nH]c3)no2)c(OC)c1,test_scaffolds
COc1ccc(Cl)cc1-c1nc(-c2ccc(=O)[nH]c2)no1,test_scaffolds
CC(=O)Nc1cc(-c2nc(-c3ccc(=O)[nH]c3)no2)ccc1C,test_scaffolds
CC(NC(=O)c1ccco1)c1nc(-c2ccc(=O)[nH]c2)no1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)c1nc(-c2ccc(=O)[nH]c2)no1,test_scaffolds
O=c1ccc(-c2noc(-c3cccc(Cl)c3)n2)c[nH]1,test_scaffolds
N#Cc1ccc(-c2nc(-c3ccc(=O)[nH]c3)no2)cc1,test_scaffolds
COc1cccc(-c2nc(-c3ccc(=O)[nH]c3)no2)c1OC,test_scaffolds
CN(C)c1cccc(-c2nc(-c3ccc(=O)[nH]c3)no2)c1,test_scaffolds
CN(C)c1ccc(-c2nc(-c3ccc(=O)[nH]c3)no2)cc1,test_scaffolds
Cc1ccccc1-c1nc(-c2ccc(=O)[nH]c2)no1,test_scaffolds
O=c1ccc(-c2noc(-c3ccc(F)cc3)n2)c[nH]1,test_scaffolds
CCOc1ccccc1-c1nc(-c2ccc(=O)[nH]c2)no1,test_scaffolds
CC(=O)Nc1cccc(-c2nc(-c3ccc(=O)[nH]c3)no2)c1,test_scaffolds
O=c1ccc(-c2noc(-c3cc(Cl)ccc3F)n2)c[nH]1,test_scaffolds
O=c1ccc(-c2noc(-c3cc(F)ccc3Cl)n2)c[nH]1,test_scaffolds
COc1ccc(-c2nc(-c3ccc(=O)[nH]c3)no2)cc1F,test_scaffolds
O=c1ccc(-c2noc(-c3cc(F)ccc3F)n2)c[nH]1,test_scaffolds
N#Cc1cccc(-c2nc(-c3ccc(=O)[nH]c3)no2)c1,test_scaffolds
COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1,test_scaffolds
COc1ccc(-c2nc(-c3ccc(=O)[nH]c3)no2)c(C)c1,test_scaffolds
CC(=O)Nc1ccc(-c2nc(-c3ccc(=O)[nH]c3)no2)cc1,test_scaffolds
COc1ccc(-c2nc(-c3ccc(=O)[nH]c3)no2)cc1OC,test_scaffolds
Cc1ccc(-c2nc(-c3ccc(=O)[nH]c3)no2)cc1F,test_scaffolds
N#Cc1ccc(-c2nc(-c3ccc(=O)[nH]c3)no2)c(F)c1,test_scaffolds
O=c1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)c[nH]1,test_scaffolds
O=c1ccc(-c2noc(-c3ccccc3Cl)n2)c[nH]1,test_scaffolds
CC(C)CCN(C)C(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
COC(=O)C(NC(=O)c1csc(-c2ccc(C)o2)n1)C(C)C,test_scaffolds
COC(=O)C(NC(=O)c1cc2ccc(C)cc2nc1C)C(C)C,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)N(CC(N)=O)C(C)C)s2)o1,test_scaffolds
CC(C)N(CC(N)=O)C(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CCC(C)C(NC(=O)c1csc(-c2ccc(C)o2)n1)C(N)=O,test_scaffolds
CCC(C)C(NC(=O)c1cc2ccc(C)cc2nc1C)C(N)=O,test_scaffolds
CCCn1cc(-c2ccncc2)cc1C(=O)N1CCN(C)CC1,test_scaffolds
CCCn1cc(-c2ccncc2)cc1C(=O)NCc1cccnc1,test_scaffolds
CCCn1cc(-c2ccncc2)cc1C(=O)N1CCN(C(C)C)CC1,test_scaffolds
CCN1C(=O)Cc2cc(C(=O)NCc3cccnc3)ccc21,test_scaffolds
O=C(c1ccc2c(c1)CC(=O)N2Cc1ccccc1)N1CCOCC1,test_scaffolds
O=C(CCc1conc1-c1ccccc1)NCc1cccs1,test_scaffolds
COC(=O)c1sccc1NC(=O)c1cc2cccc(OC)c2o1,test_scaffolds
Cc1ccc(-c2nc(C(=O)NCC(=O)NC3CC3)cs2)o1,test_scaffolds
CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCCC(O)C2)o1,test_scaffolds
Cc1nn2c(CNC(=O)c3cccc4[nH]ccc34)c(C)nc2s1,test_scaffolds
Cc1nn2c(CNC(=O)c3cc4ccccc4[nH]3)c(C)nc2s1,test_scaffolds
CCc1nn2c(CNC(=O)c3cc4ccccc4[nH]3)c(C)nc2s1,test_scaffolds
Cc1sc(-c2ccn[nH]2)cc1NC(=O)C1CCOC1,test_scaffolds
Cc1sc(-c2ccn[nH]2)cc1NC(=O)Cc1cccs1,test_scaffolds
Cc1sc(-c2ccn[nH]2)cc1NC(=O)c1n[nH]c2ccccc12,test_scaffolds
Cc1ccc(N2C(=O)c3cccnc3C2CC(=O)N2CCCC2)cc1,test_scaffolds
Cc1cccc(N2C(=O)c3cccnc3C2CC(=O)NCC2CC2)c1,test_scaffolds
Cc1cccc(N2C(=O)c3cccnc3C2CC(=O)N2CCCC2)c1,test_scaffolds
O=C(NCC1CC1)C1CCCN(c2cnc3nccnc3c2)C1,test_scaffolds
O=C(Nc1cccn2c(C3CCC3)nnc12)c1n[nH]c2ccccc12,test_scaffolds
Cc1ccc(N2CCC(NC(=O)Cc3ccsc3)C2=O)cc1,test_scaffolds
Cc1ccc(N2CCC(NC(=O)Cc3ccsc3)C2=O)cc1C,test_scaffolds
Cc1cc(C)cc(N2CCC(NC(=O)Cc3ccsc3)C2=O)c1,test_scaffolds
COc1cccc(NC(=O)c2cn3c(n2)CN(CC(C)C)CC3)c1,test_scaffolds
COc1ccc(NC(=O)c2cn3c(n2)CN(CC(C)C)CC3)cc1,test_scaffolds
CCCc1nc(CSc2nc(C)nc(C)c2C(C)=O)cs1,test_scaffolds
CC(=O)N1CCc2ccccc2C1C(=O)NCCC1=CCCCC1,test_scaffolds
O=C(NCc1cccc(F)c1)c1cn2c(n1)CCCC2,test_scaffolds
O=C(NCCCN1CCCC1=O)c1cn2c(n1)CCCC2,test_scaffolds
COc1ccccc1CNC(=O)c1cn2c(n1)CCCC2,test_scaffolds
COc1cccc(CNC(=O)c2cn3c(n2)CCCC3)c1OC,test_scaffolds
O=C(NCc1cc(F)ccc1F)c1cn2c(n1)CCCC2,test_scaffolds
O=C(NCc1ccccc1)c1cn2c(n1)CCCC2,test_scaffolds
CC(NC(=O)c1cn2c(n1)CCCC2)c1ccccc1,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1cn2c(n1)CCCC2,test_scaffolds
O=C(NCc1ccc(F)cc1)c1cn2c(n1)CCCC2,test_scaffolds
COc1ccc(CNC(=O)c2cn3c(n2)CCCC3)cc1,test_scaffolds
O=C(NCc1ccccc1F)c1cn2c(n1)CCCC2,test_scaffolds
O=C(NCc1ccc(F)cc1F)c1cn2c(n1)CCCC2,test_scaffolds
O=C(NCc1cc(F)cc(F)c1)c1cn2c(n1)CCCC2,test_scaffolds
O=C(NCc1ccc(F)cc1Cl)c1cn2c(n1)CCCC2,test_scaffolds
COc1ccc(OC)c(CNC(=O)c2cn3c(n2)CCCC3)c1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1cn2c(n1)CCCC2,test_scaffolds
COc1ccc(CNC(=O)c2cn3c(n2)CCCC3)cc1OC,test_scaffolds
COc1cccc(CNC(=O)c2cn3c(n2)CCCC3)c1,test_scaffolds
O=C(NCc1ccc(Br)cc1)c1cn2c(n1)CCCC2,test_scaffolds
Cc1ccc(CNC(=O)c2cn3c(n2)CCCC3)cc1C,test_scaffolds
Cc1ccc(C)c(CNC(=O)c2cn3c(n2)CCCC3)c1,test_scaffolds
O=C(NCc1cccc(Br)c1)c1cn2c(n1)CCCC2,test_scaffolds
COc1ccc(C(C)NC(=O)c2cn3c(n2)CCCC3)cc1,test_scaffolds
CCOc1ccc(C(C)NC(=O)c2cn3c(n2)CCCC3)cc1,test_scaffolds
CCc1ccc(C(C)NC(=O)c2cn3c(n2)CCCC3)cc1,test_scaffolds
COc1cc(CNC(=O)c2cn3c(n2)CCCC3)cc(OC)c1,test_scaffolds
CCc1ccc(CNC(=O)c2cn3c(n2)CCCC3)cc1,test_scaffolds
CCOc1ccc(CNC(=O)c2cn3c(n2)CCCC3)cc1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)c2cn3c(n2)CCCC3)cc1,test_scaffolds
O=C(NCc1ccccc1Br)c1cn2c(n1)CCCC2,test_scaffolds
CC(C)c1ccc(CNC(=O)c2cn3c(n2)CCCC3)cc1,test_scaffolds
CCOc1cccc(CNC(=O)c2cn3c(n2)CCCC3)c1,test_scaffolds
CCCNC(=O)c1nc(N2CCCC2)c2c(C)cc(C)nc2n1,test_scaffolds
Cc1cc(C)c2c(N3CCCC3)nc(C(=O)N(C)C)nc2n1,test_scaffolds
Cc1cc(C)c2c(N3CCCC3)nc(C(=O)NC(C)C)nc2n1,test_scaffolds
CCC(C)NC(=O)c1nc(N2CCCC2)c2c(C)cc(C)nc2n1,test_scaffolds
CCCCN(C)C(=O)c1nc(N2CCCC2)c2c(C)cc(C)nc2n1,test_scaffolds
Cc1cc(C)c2c(N3CCCC3)nc(C(=O)NCC(C)C)nc2n1,test_scaffolds
CCCN(C)C(=O)c1nc(N2CCCC2)c2c(C)cc(C)nc2n1,test_scaffolds
CCN(CC)C(=O)c1nc(N2CCCC2)c2c(C)cc(C)nc2n1,test_scaffolds
CCN(CC)c1nc(C(=O)NC2CC2)nc2nc(C)cc(C)c12,test_scaffolds
CCN(CC)c1nc(C(=O)N2CCCCC2)nc2nc(C)cc(C)c12,test_scaffolds
Cc1oc(C2CCN(C(=O)CC(C)C)CC2)nc1C(=O)N1CCCC1,test_scaffolds
COCC(=O)N1CCC(c2nc(C(=O)N3CCCC3)c(C)o2)CC1,test_scaffolds
CCC(=O)N1CCC(c2nc(C(=O)N3CCCC3)c(C)o2)CC1,test_scaffolds
Cc1oc(C2CCN(C(=O)C(C)C)CC2)nc1C(=O)N1CCCC1,test_scaffolds
COC(=O)c1ccc(C(C)Sc2n[nH]c(N)n2)o1,test_scaffolds
c1ccc(Cn2cc(-c3noc(-c4ccc[nH]4)n3)nn2)cc1,test_scaffolds
Cc1ccc(Cn2cc(-c3noc(-c4ccc[nH]4)n3)nn2)cc1,test_scaffolds
Fc1ccc(Cn2cc(-c3noc(-c4ccc[nH]4)n3)nn2)cc1,test_scaffolds
Cc1c(-c2noc(-c3ccc[nH]3)n2)nnn1Cc1ccccc1,test_scaffolds
Cc1ccc(Cn2nnc(-c3noc(-c4ccc[nH]4)n3)c2C)cc1,test_scaffolds
Cc1c(-c2noc(-c3ccc[nH]3)n2)nnn1Cc1ccc(F)cc1,test_scaffolds
Cc1c(-c2noc(-c3ccc[nH]3)n2)nnn1Cc1cccc(F)c1,test_scaffolds
Cc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCCC(O)C3)c2C)n1,test_scaffolds
CCC(NC(=O)NCc1ccccc1COC)c1ccc(C)cc1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)NCCNC(=O)C(C)C)CC2)c1,test_scaffolds
CC(C)OCCC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
COCc1ccccc1C(=O)Oc1ccc(C(C)=O)cc1,test_scaffolds
c1ccc2c(-c3nc(-c4ccn5cnnc5c4)no3)n[nH]c2c1,test_scaffolds
CN(CC(=O)OC1CCCC1)C(=O)c1cccs1,test_scaffolds
COCc1ccccc1C(=O)Oc1ccccc1F,test_scaffolds
CC(C)(C)c1ccc(C2(C(=O)N3CCOCC3)CC2)cc1,test_scaffolds
O=C(CCC1CCCO1)Oc1cccc2ccccc12,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3ccccc3F)CC2=O)c(F)c1,test_scaffolds
CC(=O)N1CCC(C(=O)N2CCSc3ccc(Cl)cc32)CC1,test_scaffolds
O=C(Nc1ccccc1F)C1CCCN(C(=O)Cc2ccccc2)C1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)OC1CCCC(OC)C1,test_scaffolds
CN1CC(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)CC1=O,test_scaffolds
CC(=O)N(C)CC(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1,test_scaffolds
CC(=O)N(C)CC(=O)Nc1nc(-c2cccc3ccccc23)cs1,test_scaffolds
O=C(NC1CC1)C1CCc2sc(C(=O)N3CCCCCC3)cc2C1,test_scaffolds
CCn1ccc(C(=O)Nc2cc(-c3cc4ccccc4n3CC)n[nH]2)n1,test_scaffolds
COc1ccc(-c2c(C)n[nH]c2NC(=O)CC2CCCC2)cc1OC,test_scaffolds
COc1ccc(-c2c(C)n[nH]c2NC(=O)c2ccsc2)cc1OC,test_scaffolds
O=C(NCc1ccccn1)c1ccc2ncnc(N3CCCCC3)c2c1,test_scaffolds
O=C(NCc1ccco1)c1ccc2ncnc(N3CCOCC3)c2c1,test_scaffolds
Cn1ccc2cc(CCC(=O)NCc3ccccn3)ccc21,test_scaffolds
CCn1ccc2cc(CCC(=O)NCc3ccccn3)ccc21,test_scaffolds
CCn1ccc2cc(CCC(=O)NCc3ccco3)ccc21,test_scaffolds
CCn1ccc2cc(CCC(=O)NC(C)c3ccccn3)ccc21,test_scaffolds
O=C(CCc1ccc2[nH]ccc2c1)NCc1ccccn1,test_scaffolds
O=C(CCc1ccc2[nH]ccc2c1)NCCCN1CCOCC1,test_scaffolds
O=C(CCc1ccc2[nH]ccc2c1)NCc1ccco1,test_scaffolds
Cc1ccc(CNC(=O)CCc2ccc3[nH]ccc3c2)o1,test_scaffolds
CCOC(=O)C1CCN(C(=O)CCc2ccc3ccn(C)c3c2)CC1,test_scaffolds
CCC(=O)NCC1CCCN(C(=O)Nc2ccc3c(c2)OCCO3)C1,test_scaffolds
CCc1nc2c(=O)n(CC(=O)N3CCCC3)nc(C)c2s1,test_scaffolds
CCc1nc2c(=O)n(CC(=O)NCc3cccs3)nc(C)c2s1,test_scaffolds
Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12,test_scaffolds
COCCNC(=O)Nc1cccc(-c2nccnc2N2CCCC2)c1,test_scaffolds
CC(C)c1nc(CN(C)Cc2ccccc2)cc(=O)[nH]1,test_scaffolds
Cc1cccc(N2CCN(Cc3cc(=O)[nH]c(C(C)C)n3)CC2)c1,test_scaffolds
Cc1cccc(N2CCN(Cc3cc(=O)[nH]c(C(C)C)n3)CC2)c1C,test_scaffolds
Cc1ccc(C)c(N2CCN(Cc3cc(=O)[nH]c(C(C)C)n3)CC2)c1,test_scaffolds
CC(C)c1nc(CN2CCN(c3ccccc3Cl)CC2)cc(=O)[nH]1,test_scaffolds
CC(C)c1nc(CN2CCN(c3ccc(Cl)cc3)CC2)cc(=O)[nH]1,test_scaffolds
Cc1ccccc1N1CCN(Cc2cc(=O)[nH]c(C(C)C)n2)CC1,test_scaffolds
O=c1cc(CN2CCN(c3cccc(Cl)c3)CC2)cc[nH]1,test_scaffolds
O=c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)cc[nH]1,test_scaffolds
COc1cccc(N2CCN(Cc3cc[nH]c(=O)c3)CC2)c1,test_scaffolds
COc1ccccc1N1CCN(Cc2cc[nH]c(=O)c2)CC1,test_scaffolds
O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)cc[nH]1,test_scaffolds
CCCN(Cc1cc[nH]c(=O)c1)Cc1cccs1,test_scaffolds
Cc1ncsc1CN1CCCC(c2n[nH]c(-c3cccnc3)n2)C1,test_scaffolds
O=C(c1n[nH]c2ccccc12)N1CCCC(c2n[nH]c(C3CC3)n2)C1,test_scaffolds
CCn1cnnc1C1CCCN(Cc2ccc3cc[nH]c3c2)C1,test_scaffolds
CCn1cnnc1C1CCCN(Cc2c[nH]nc2-c2ccccc2)C1,test_scaffolds
Cn1cnnc1C1CCCN(Cc2c[nH]nc2-c2ccccc2)C1,test_scaffolds
Cc1ccc(-c2n[nH]cc2CN2CCCC(c3nncn3C)C2)cc1,test_scaffolds
CC(C)n1cnnc1C1CCCN(C(=O)c2n[nH]c3ccccc23)C1,test_scaffolds
CCOC(=O)N1CCCC(C(=O)N(CCO)Cc2ccccc2)C1,test_scaffolds
COC(=O)c1ccc2c(c1)CCN2C(=O)CCc1nc(C(C)C)no1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(CCO)Cc2ccccc2)c1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N(CCO)Cc2ccccc2)c1C,test_scaffolds
O=C(c1ccsc1)N1CCN(c2n[nH]cc2-c2ccccc2)CC1,test_scaffolds
O=C(c1ccncc1)N1CCN(c2n[nH]cc2-c2ccncc2)CC1,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)c1ccc3[nH]ccc3c1)C2,test_scaffolds
CCn1nccc1C(=O)NC(C)(C)c1nc2c(c(C(N)=O)n1)OCO2,test_scaffolds
CNC(=O)c1nc(C(C)(C)NC(=O)c2ccco2)nc2c1OCO2,test_scaffolds
CCCC(=O)NC(C)(C)c1nc2c(c(C(=O)NC)n1)OCO2,test_scaffolds
CNC(=O)c1nc(C(C)(C)NC(=O)c2ccnn2C)nc2c1OCO2,test_scaffolds
CCCC(C)(NC(=O)c1cnc2ccc(C)cn2c1=O)C(=O)OC,test_scaffolds
Cc1[nH]nc(NC(=O)c2cc(C)n(C)n2)c1-c1ccc2c(c1)OCO2,test_scaffolds
CCCCN(C(=O)Cn1ccc(=O)n(C)c1=O)C(C)c1ccccc1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)N3CCN(C(C)C)CC3)cn2)n1,test_scaffolds
Cc1ccc2cc(C(=O)N(C)CCC(C)C)c(C)nc2c1,test_scaffolds
COCCN(CC(C)C)C(=O)c1cc2ccc(C)cc2nc1C,test_scaffolds
Nc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)c2[nH]ncc2c1,test_scaffolds
Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c2[nH]ncc2c1,test_scaffolds
Nc1cc(C(=O)Nc2ccc(F)c(Cl)c2)c2[nH]ncc2c1,test_scaffolds
COc1cc(C(=O)Nc2ccc(F)c(Cl)c2)c2[nH]ncc2c1,test_scaffolds
COc1cc(C(=O)Nc2cccc(Cl)c2)c2[nH]ncc2c1,test_scaffolds
COc1cc(C(=O)Nc2ccc(Cl)cc2F)c2[nH]ncc2c1,test_scaffolds
Cn1c(=O)ccn(CC(=O)N(CCO)Cc2ccccc2)c1=O,test_scaffolds
C#Cc1cccc(NC(=O)c2cc(OC)cc3cn[nH]c23)c1,test_scaffolds
COc1cc(C(=O)Nc2ccc(Cl)cc2)c2[nH]ncc2c1,test_scaffolds
CNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12,test_scaffolds
O=S(=O)(c1ccccc1)c1nnn2c1ncc1sccc12,test_scaffolds
COc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccsc12,test_scaffolds
O=C(C1CC2C=CC1C2)N1CCOc2ccccc21,test_scaffolds
O=C(CCCc1c[nH]c2ccccc12)N1CCN(CCO)CC1,test_scaffolds
Cc1cc(NC(=O)C2(c3cccc(F)c3)CCCC2)n(C)n1,test_scaffolds
O=C(CCCCc1nc2ccccc2s1)N1CCN(CCO)CC1,test_scaffolds
CN(C1CCCCC1)S(=O)(=O)NCCc1c[nH]c2ccccc12,test_scaffolds
O=C(CCCc1nnc(-c2ccccc2)o1)N1CCN(CCO)CC1,test_scaffolds
Cc1cnn(-c2ccc(C(=O)N3CCN(CCO)CC3)cc2)c1,test_scaffolds
FC(F)(F)Oc1ccc(CCNc2ncccn2)cc1,test_scaffolds
CCc1nc(CC(=O)N2CCN(CCO)CC2)cs1,test_scaffolds
COc1ccc2c(c1)CCCC2CC(=O)N1CCN(CCO)CC1,test_scaffolds
COc1nc(C(=O)NCc2ccc3c(c2)OCO3)cc2ccccc12,test_scaffolds
CC1(C)CN(CC(=O)NC2CCCCNC2=O)c2cccc(Cl)c21,test_scaffolds
Brc1cccc(C2CN(CCn3cccn3)CCO2)c1,test_scaffolds
Cc1nc(N2CCCC2c2noc(C(C)C)n2)c2cnn(C)c2n1,test_scaffolds
Cc1nc(C2CCCN2Cc2nc(C3CC3)no2)no1,test_scaffolds
CCCCn1nnnc1CN1CCCC1c1noc(C)n1,test_scaffolds
CC(C)c1nc(C2CCCN2Cc2nc(C3CC3)no2)no1,test_scaffolds
CCN(CC(F)(F)F)C(=O)c1cc2ccc(C)cc2nc1C,test_scaffolds
CCN(CC(F)(F)F)C(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
CN(C(=O)c1cccnc1N1CCCC1)c1nccs1,test_scaffolds
CCOC(=O)c1nnsc1NC(=O)c1ccc(C)s1,test_scaffolds
CCOC(=O)c1nnsc1NC(=O)c1sccc1C,test_scaffolds
CCOC(=O)c1nnsc1NC(=O)c1cc(C)c(CC)s1,test_scaffolds
CCOC(=O)c1nnsc1NC(=O)c1cc(CC)c(C)s1,test_scaffolds
CCOC(=O)c1nnsc1NC(=O)C1CC2CCC1C2,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2cc(F)ccc2C)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2cc(F)ccc2OC)c1,test_scaffolds
COCc1ccccc1CNC(=O)N(C)Cc1ccc(F)c(F)c1,test_scaffolds
CC(c1ccc(Cl)cc1)N(C)C(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
CC(c1ccc(F)c(F)c1)N(C)C(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
Cc1ccccc1CNC(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
CC(NC(=O)NCc1cccc(C(N)=O)c1)c1ccc(Cl)cc1,test_scaffolds
CCC(NC(=O)NCc1cccc(C(N)=O)c1)c1ccc(C)cc1,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(C)c2)cc1F,test_scaffolds
COCc1ccccc1CNC(=O)NCc1ccc(OC)c(F)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccccc2C)cc1F,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(C)c(F)c2)cc1F,test_scaffolds
COc1cccc(CNC(=O)NCc2ccc(OC)c(F)c2)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(Cl)c2)cc1F,test_scaffolds
CCCn1nnnc1CN1CCCC1c1noc(C(C)C)n1,test_scaffolds
CCCCn1nnnc1CN1CCCC1c1noc(C(C)C)n1,test_scaffolds
O=C(Nc1cn[nH]c1)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1,test_scaffolds
NC(=O)c1ccnc(NCc2cccc(OCc3ccccn3)c2)c1,test_scaffolds
CCc1ccc(Cl)c(CC)c1NC(=O)NC1CCC(=O)NC1,test_scaffolds
O=C1CCC(NC(=O)Nc2ccc3c(c2)CCC3)CN1,test_scaffolds
CN(C)c1ccc(C(F)(F)F)cc1NC(=O)NC1CCC(=O)NC1,test_scaffolds
CNS(=O)(=O)c1cc(NC(=O)NC2CCCNC2=O)ccc1C,test_scaffolds
O=C(Nc1ccccc1SCC(F)(F)F)NC1CCCNC1=O,test_scaffolds
CC(C)Oc1ccc(NC(=O)NC2CCCNC2=O)cc1Cl,test_scaffolds
COC(=O)c1ccc(NC(=O)NC2CCCNC2=O)c(C)c1,test_scaffolds
O=C(Nc1ccc2c(c1)oc1ccccc12)NC1CCCNC1=O,test_scaffolds
CCOc1cc(F)ccc1NC(=O)NC1CCC(=O)NC1,test_scaffolds
O=C(Nc1ccccc1Oc1cccc(F)c1)NC1CCCNC1=O,test_scaffolds
O=C(CCNC(=O)c1ccnc(-n2cncn2)c1)Nc1ccncc1,test_scaffolds
CC(C)(C)Sc1ccc(NC(=O)CN2CCCS2(=O)=O)cc1,test_scaffolds
NC(=O)N1CCCN(C(=O)Nc2nc(C3CC3)cs2)CC1,test_scaffolds
CC(=O)N1CCCN(C(=O)C(Sc2ccccc2)C(C)C)CC1,test_scaffolds
COc1ccc2cc(NC(=O)c3c(C)cc(C)[nH]c3=O)ccc2n1,test_scaffolds
Cc1ccc(C#N)cc1NC(=O)c1ncccc1OCc1ccncc1,test_scaffolds
CCOc1cn(-c2ccccc2)nc1C(=O)Nc1sccc1C#N,test_scaffolds
COC(=O)C1CN(C(=O)NCC2(c3ccccc3OC)CC2)CCO1,test_scaffolds
COc1nc(C(=O)N(CCC#N)CC2CC2)cc2ccccc12,test_scaffolds
CC(=O)Nc1ccc(CCNC(=O)NCCc2csc(C)n2)cc1,test_scaffolds
CC(=O)Nc1ccc(CCNC(=O)Nc2cc(C#N)ccc2C)cc1,test_scaffolds
Cc1noc(CS(=O)(=O)c2nccn2-c2ccccc2C(C)C)n1,test_scaffolds
COC1CCCC(OC(=O)CC(C)NC(=O)C2CCCC2)C1,test_scaffolds
Cc1[nH]c2ccnn2c(=O)c1CC(=O)N1CCc2ccc(Cl)cc21,test_scaffolds
COc1cc(C(=O)Oc2cc(F)ccc2F)ccc1OCC(N)=O,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N1CCCC(n2cncn2)C1,test_scaffolds
COc1cccc(C(C#N)NC(=O)c2nccc3ccccc23)c1OC,test_scaffolds
CC(=O)Nc1cccc(OCCNC(=O)Nc2ccccc2Cl)c1,test_scaffolds
COc1ccc(C(C)NC(=O)N2CCNC(=O)CC2)cc1F,test_scaffolds
N#Cc1ccc(CNC(=O)NCc2ccc(OC(F)F)cc2)c(F)c1,test_scaffolds
COc1ccnc(N2CCCCC2Cn2cccn2)n1,test_scaffolds
CCc1nnc(CN2CCc3cnc(C)nc3C2)o1,test_scaffolds
O=C(c1ccnc(-n2ccnc2)c1)N1CCCN(c2cccnn2)CC1,test_scaffolds
Cn1ccnc1CN1CCCN(C(=O)c2nccc3ccccc23)CC1,test_scaffolds
COc1cc(C(C)NC(=O)C(O)c2ccccc2)ccc1OC(C)C,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2cccc(C(F)(F)F)c2)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2ccc(C(F)(F)F)cc2)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2ccccc2C(F)(F)F)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2ccco2)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2ccc(Cl)cc2)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2ccc(C)cc2)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2ccccc2F)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2ccccc2)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2cccc(C)c2C)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2cccc(F)c2)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2cc(C)cc(C)c2)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2cc(C)ccc2C)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2cccc(Cl)c2Cl)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2ccccc2C)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2ccc(C)c(C)c2)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2cc(F)c(F)cc2Cl)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2cc(F)ccc2F)CC1,test_scaffolds
COc1ccc2c(ccn2CC(=O)NCc2c(C)cc(C)[nH]c2=O)c1,test_scaffolds
Cc1nn(C)c(C)c1C1CCCN1C(=O)c1ccc2nncn2c1,test_scaffolds
COc1c(C2CCCN2C(=O)c2ccc3nncn3c2)c(C)nn1C,test_scaffolds
CC(C)n1ncc2cc(C(=O)N3CCCC(n4cncn4)C3)cnc21,test_scaffolds
O=C(CCN1CCCS1(=O)=O)N1CCCC(n2cncn2)C1,test_scaffolds
O=C(c1ccc(N2CCCC2)nc1)N1CCCC(n2cncn2)C1,test_scaffolds
Cc1nc(C)n(C2CCCN(C(=O)c3c(C)noc3C)C2)n1,test_scaffolds
CC(O)CN1CCN(C(=O)CCCc2nc3ccccc3[nH]2)CC1,test_scaffolds
CC(O)CN1CCN(C(=O)c2ccnc(N(C)C)c2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(CC(C)O)CC2)ccc1N1CCNC1=O,test_scaffolds
Cc1cc(C(=O)N2CCN(CC(C)O)CC2)c2c(C)n[nH]c2n1,test_scaffolds
Cc1cccn2cc(CC(=O)N3CCN(CC(C)O)CC3)nc12,test_scaffolds
CC(O)CN1CCN(C(=O)c2ccc(-n3cnnc3)cc2)CC1,test_scaffolds
Cc1nc(CN2CCCN(CCS(=O)c3ccccc3)CC2)no1,test_scaffolds
O=C(Cc1cn2ccsc2n1)N1CCCN(c2cccnn2)CC1,test_scaffolds
NC(=O)C(NC1CCc2ncnn2C1)c1ccccc1,test_scaffolds
CN(CCCC#N)CC(c1cccs1)N1CCOCC1,test_scaffolds
CN(Cc1ccn(C)c(=O)c1)CC(c1cccs1)N1CCOCC1,test_scaffolds
O=C(c1c[nH]nc1-c1ccncc1)N1CCCC1Cn1cccn1,test_scaffolds
Cc1cnn(CC2CCCN2C(=O)c2c[nH]nc2-c2ccncc2)c1,test_scaffolds
O=C(CCCc1ccccn1)N1CCCC(n2cncn2)C1,test_scaffolds
O=C(COCC1CCCO1)N1CCCC(n2cncn2)C1,test_scaffolds
COc1ccc(CCCC(=O)N2CCN(CCO)CC2)c(Cl)c1,test_scaffolds
O=C(c1ccc(OCC2CC2)nc1)N1CCN(CCO)CC1,test_scaffolds
O=C(c1cnc(-c2ccccn2)s1)N1CCN(CCO)CC1,test_scaffolds
O=C(C1CSc2ccccc2O1)N1CCN(CCO)CC1,test_scaffolds
Cc1cn(CC(=O)N2CCN(CCO)CC2)c2ccccc12,test_scaffolds
COc1ccc(CCCC(=O)N2CCN(CCO)CC2)cc1,test_scaffolds
c1ccc(-c2nc(CN3CCOC(Cn4cncn4)C3)no2)cc1,test_scaffolds
O=S(=O)(CCCN1CC(n2cccn2)C1)c1ccccc1,test_scaffolds
C=CCCOC(C)C(=O)N1CCN(C2CCCC2O)CC1,test_scaffolds
CC(C)CCOC(C)C(=O)N1CCN(C2CCCC2O)CC1,test_scaffolds
O=C(c1cnc(C2CC2)s1)N1CCN(C2CCCC2O)CC1,test_scaffolds
CC(C)COCCC(=O)N1CCN(C2CCCC2O)CC1,test_scaffolds
CCC1C(=O)NCCN1C(=O)NC(C)c1ccc(OC)c(F)c1,test_scaffolds
C=CCc1cc(CNC(=O)N2CCNC(=O)C2C)cc(OC)c1OC,test_scaffolds
Cc1cc(C(=O)Nc2cc(C#N)cn2C(C)(C)C)c2c(C)noc2n1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2ccc(C)c(F)c2)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2occc2C)CC1,test_scaffolds
CC(=O)Nc1cccc(NCC(=O)NCC2CCCCC2)c1C,test_scaffolds
CCOC(=O)N1CCC(OC(=O)C2CC3CCC2C3)CC1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)C2CCCCC2)c1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)C2CCCC2)c1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)CC2CCCCC2)c1,test_scaffolds
C=CCOc1ccc(C(=O)Oc2cccc(C(=O)N(C)C)c2)cc1,test_scaffolds
OC(CN(Cc1ccccc1F)C1CC1)c1ccccc1F,test_scaffolds
COc1ccc(CN(CC(O)c2ccccc2F)C2CC2)cc1,test_scaffolds
O=C(N1CCOCC1)N1CCN(CC(O)c2ccccc2F)CC1,test_scaffolds
OC(CN(Cc1ccccc1)C1CC1)c1ccccc1F,test_scaffolds
CCn1nc(C)cc1-c1nc(CC(=O)NCc2ccccc2)no1,test_scaffolds
COc1ccccc1NC(=O)c1ccc(OCC(=O)C2CC2)cc1,test_scaffolds
Cn1ccc2ccn(Cc3ccc(F)c4cccnc34)c(=O)c21,test_scaffolds
CN(CC(F)(F)F)C(=O)CSc1nc2ccccc2o1,test_scaffolds
CC(C)(C)c1ccc(CCCC(=O)NC2CCN(C(N)=O)CC2)cc1,test_scaffolds
CC1CCN(C(=O)c2ccc(NCc3cccs3)nc2)CC1,test_scaffolds
C=CCNC(=O)c1ccc(NCc2ccnc(OC)c2)nc1,test_scaffolds
CC1(C)CN(C(=O)C2CCCN2C(=O)c2ccco2)CCO1,test_scaffolds
COCCNC(=O)c1ccc(NCc2c(C)noc2C)nc1,test_scaffolds
O=C(c1ccccc1N1CCCCC1)N1CCCC(n2cncn2)C1,test_scaffolds
N#Cc1nc(NCc2ccnc(OC3CCOCC3)c2)ccc1Cl,test_scaffolds
COc1ccc(F)cc1C(=O)N(C1CCCC1)C1CC1,test_scaffolds
CCc1cnccc1NC(=O)c1c(C)oc(C)c1Br,test_scaffolds
CN(c1ccccc1Oc1ccccc1)S(=O)(=O)c1c[nH]cn1,test_scaffolds
Cc1cnc(C(=O)NCC(C)(O)c2ccccc2)cn1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCCCC1C,test_scaffolds
Cn1cnnc1-c1ccccc1NC(=O)c1cc(=O)[nH]c2ccccc12,test_scaffolds
CCc1nc(C2CCCN(C(=O)CCc3cn(C)nc3C)C2)no1,test_scaffolds
CC(C)(CO)N1CCN(C(=O)Nc2cccc3cccnc23)CC1,test_scaffolds
Cc1noc(CCC(=O)NCCOc2cccc(F)c2)n1,test_scaffolds
CCCCn1nccc1NC(=O)c1ccc2c(c1)OCO2,test_scaffolds
CCCCn1nccc1NC(=O)c1cn(Cc2ccccc2)nn1,test_scaffolds
CCCCn1nccc1NC(=O)COc1ccc2c(c1)CCC(=O)N2,test_scaffolds
CC1CCN(C(=O)c2ccccc2-n2cnnn2)c2ccccc21,test_scaffolds
C=CCc1ccc2nc(C(F)(F)F)c(C#N)c(N)c2c1,test_scaffolds
CCOC(=O)Cc1c(C#N)c(C(F)(F)F)nc2ccc(F)cc12,test_scaffolds
CS(=O)(=O)n1ccc2cc(Br)cnc21,test_scaffolds
CCOC(=O)C1CCC(C)(C)N1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
CCOC(=O)c1cc2cc(C(F)(F)F)cnc2[nH]1,test_scaffolds
COc1ccc(CNc2ncns2)c(OC)c1,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccccc2OC)cs1,test_scaffolds
Cc1nnnn1-c1cccc(NC(=O)Cc2cn3ccsc3n2)c1,test_scaffolds
COc1ccc(C(=O)N(C2CCCC2)C2CC2)c(OC)c1OC,test_scaffolds
O=C(CCC(=O)c1cccs1)CCC(=O)N1CCC1,test_scaffolds
O=C(CCCNC(=O)C1CC1)Nc1cc(F)cc(F)c1,test_scaffolds
Cc1cc(C(=O)NCCOCC(F)(F)F)c2c(=O)[nH]n(C)c2n1,test_scaffolds
Cc1ccc(NC(=O)CCCNC(=O)C2CC2)cc1Br,test_scaffolds
Cc1noc(CCC(=O)Nc2ccc(Nc3ccccc3)cc2)n1,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)Nc2ccc3nc(C)oc3c2)c1,test_scaffolds
CC(C)(C)c1noc(CCCC(=O)N2CCC3(CC2)OCCO3)n1,test_scaffolds
CC(C)(C)C(=O)N1CCN(CC(=O)Nc2ccc(F)c(F)c2)CC1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(C(=O)C(C)(C)C)CC2)cc1C,test_scaffolds
CC(=O)c1cccc(NC(=O)CN2CCN(C(=O)C(C)(C)C)CC2)c1,test_scaffolds
CC(C)(C)C(=O)N1CCN(CC(=O)Nc2cccc(C#N)c2)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCN(CC(=O)Nc2cccc(Cl)c2)CC1,test_scaffolds
CCc1ccc(NC(=O)C(C)N2CCN(C(=O)C(C)(C)C)CC2)cc1,test_scaffolds
Cc1cccc(NC(=O)C(C)N2CCN(C(=O)C(C)(C)C)CC2)c1,test_scaffolds
COc1ccccc1NC(=O)C(C)N1CCN(C(=O)C(C)(C)C)CC1,test_scaffolds
CC(C(=O)Nc1ccccc1C#N)N1CCN(C(=O)C(C)(C)C)CC1,test_scaffolds
Cc1ccccc1NC(=O)C(C)N1CCN(C(=O)C(C)(C)C)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2ccc(F)c(F)c2)CC1,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCN(C(=O)C(C)(C)C)CC2)cc1F,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCN(C(=O)C(C)(C)C)CC2)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)C(C)N2CCN(C(=O)C(C)(C)C)CC2)c1,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCN(C(=O)C(C)(C)C)CC2)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)C(C)N2CCN(C(=O)C(C)(C)C)CC2)c1,test_scaffolds
CCCCN(Cc1ccccc1F)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
COc1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1F,test_scaffolds
CC(=O)NC(C(=O)Nc1ccc2[nH]ncc2c1)C1CCCC1,test_scaffolds
CC(C)(C)OC(=O)CN1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Oc1ccc(CCC2NCCc3cc(F)cc(F)c32)cc1,test_scaffolds
Fc1cc(F)c2c(c1)CCNC2c1cnc2ccccc2c1,test_scaffolds
O=C(c1ccccc1)C1NCCc2cc(F)cc(F)c21,test_scaffolds
OC(Cc1ccccc1)C1NCCc2cc(F)cc(F)c21,test_scaffolds
Fc1cc(F)c2c(c1)CCNC2CCc1ccccc1F,test_scaffolds
Oc1ccc(CCC2NCCc3ccc(O)c(F)c32)cc1,test_scaffolds
Oc1ccc(C=CC2NCCc3ccc(O)c(F)c32)cc1,test_scaffolds
Oc1ccc(C=CC2NCCc3cc(F)c(O)cc32)cc1,test_scaffolds
Oc1cccc(C=CC2NCCc3ccc(O)c(F)c32)c1,test_scaffolds
Oc1cccc(C=CC2NCCc3cc(F)c(O)cc32)c1,test_scaffolds
Oc1ccc2c(c1F)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
Oc1cc2c(cc1F)CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
Oc1ccc2c(c1F)C(c1cnc3ccccc3c1)NCC2,test_scaffolds
Oc1cc2c(cc1F)CCNC2c1cnc2ccccc2c1,test_scaffolds
O=C(c1ccccc1)C1NCCc2ccc(O)c(F)c21,test_scaffolds
O=C(c1ccccc1)C1NCCc2cc(F)c(O)cc21,test_scaffolds
Oc1ccc2c(c1F)C(C(O)Cc1ccccc1)NCC2,test_scaffolds
Oc1cc2c(cc1F)CCNC2C(O)Cc1ccccc1,test_scaffolds
Cc1ccc(CCC2NCCc3ccc(O)c(F)c32)cc1,test_scaffolds
Oc1ccc2c(c1F)C(Cc1cccs1)NCC2,test_scaffolds
Oc1cc2c(cc1F)CCNC2Cc1cccs1,test_scaffolds
Oc1ccc2c(c1F)C(CCc1ccccc1F)NCC2,test_scaffolds
Cc1ccc2c(c1C)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)N(C)Cc2c(C)noc2C)c1,test_scaffolds
Cn1cc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)cn1,test_scaffolds
Cc1cc(C(=O)N2CCOc3ccccc32)c(C)n1C1CC1,test_scaffolds
O=C(c1n[nH]c(=O)c2ccccc12)N1CCOc2ccccc21,test_scaffolds
COC(=O)c1ccc(C(=O)NCc2cccnc2-n2cccn2)nc1,test_scaffolds
Cc1ccc(C)c2c1CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
COc1ccc2c(c1F)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
COc1cc2c(cc1F)CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
COc1ccc2c(c1F)C(C(=O)c1ccccc1)NCC2,test_scaffolds
COc1cc2c(cc1F)CCNC2C(=O)c1ccccc1,test_scaffolds
COc1ccc2c(c1F)C(Cc1cccs1)NCC2,test_scaffolds
COc1cc2c(cc1F)CCNC2Cc1cccs1,test_scaffolds
COc1ccc2c(c1C)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
COc1ccc2c(c1C)C(C(=O)c1ccccc1)NCC2,test_scaffolds
COc1cc2c(cc1C)CCNC2C(=O)c1ccccc1,test_scaffolds
CCn1c(C)cc(C(=O)NC(C)C2CCCO2)c1C,test_scaffolds
COc1ccc2c(c1C)C(C(O)Cc1ccccc1)NCC2,test_scaffolds
CC1CN(CC(=O)Nc2ccc(F)c(F)c2)C(C)CO1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(F)c(Cl)c2)C(C)CO1,test_scaffolds
COc1ccc(NC(=O)CN2CC(C)OCC2C)cc1,test_scaffolds
COc1ccccc1NC(=O)CN1CC(C)OCC1C,test_scaffolds
COc1cc(NC(=O)CN2CC(C)OCC2C)cc(OC)c1,test_scaffolds
CC1CN(CC(=O)Nc2c(C(C)C)cccc2C(C)C)C(C)CO1,test_scaffolds
CC(=O)c1ccccc1NC(=O)CN1CC(C)OCC1C,test_scaffolds
COC(=O)c1ccc2c(=O)[nH]c(CN3CC(C)OCC3C)nc2c1,test_scaffolds
C=CCSc1ccccc1NC(=O)CN1CC(C)OCC1C,test_scaffolds
O=C(c1ccccc1)C1NCCc2ccc3c(c21)OCO3,test_scaffolds
CC(NC(=O)C(O)c1ccccc1)c1cccc(Br)c1,test_scaffolds
C=CCNS(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
COc1cc(F)c(S(=O)(=O)N=c2[nH]c(C)cs2)cc1OC,test_scaffolds
Cc1ncnc(C)c1C1NCCc2ccc3c(c21)OCO3,test_scaffolds
O=c1ccc(C2NCCc3ccc4c(c32)OCO4)n[nH]1,test_scaffolds
c1csc(CC2NCCc3ccc4c(c32)OCO4)c1,test_scaffolds
CC(=O)Nc1ccc2c(c1)C(C(=O)c1ccccc1)NCC2,test_scaffolds
CC(=O)Nc1ccc2c(c1)C(Cc1cccs1)NCC2,test_scaffolds
Cc1cc(C)c2c(c1)CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
COCCN(Cc1ccccc1)S(=O)(=O)N1CC(C)OCC1C,test_scaffolds
O=c1ccc2cc(S(=O)(=O)N=c3[nH]c(C4CC4)cs3)ccc2o1,test_scaffolds
O=C1CCc2cc(S(=O)(=O)N=c3[nH]c(C4CC4)cs3)ccc2N1,test_scaffolds
C=CCN(Cc1ccccc1)S(=O)(=O)N1CCOCC1,test_scaffolds
O=C(CCn1cncn1)Nc1ccc(Br)cc1O,test_scaffolds
O=C(CCCNC(=O)C1CC1)Nc1ccc(Br)cc1O,test_scaffolds
O=C(Nc1ccc(Br)cc1O)C1COCCO1,test_scaffolds
N#Cc1ccccc1N1CCN(C(=O)Cc2ccc(F)cc2)CC1,test_scaffolds
CC(C)COC(=O)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
CC(C)CCOC(=O)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
Cc1cccc(OCCC(=O)OCC(=O)N2CCCCCC2)c1C,test_scaffolds
Cc1c(C(=O)OCC2CCCO2)cnn1-c1cccc(Cl)c1,test_scaffolds
CCOc1ccc(CNc2ncccn2)cc1OC,test_scaffolds
Cc1cccc(C)c1OCCOc1cccc(C(N)=O)c1,test_scaffolds
Cc1ccc(C)c(OCCOc2cccc(C(=O)N(C)C)c2)c1,test_scaffolds
CN(C)C(=O)c1cccc(OCCOc2cccc(Cl)c2)c1,test_scaffolds
Cc1ccccc1OCCOc1cccc(C(=O)N(C)C)c1,test_scaffolds
Cc1cccc(C)c1OCCOc1cccc(C(=O)N(C)C)c1,test_scaffolds
CN(C)C(=O)c1cccc(OCc2coc(-c3ccccc3)n2)c1,test_scaffolds
CN(C)C(=O)c1cccc(OCC(=O)N(C)Cc2cccs2)c1,test_scaffolds
CN(C)C(=O)c1cccc(OCC(=O)NCc2cccs2)c1,test_scaffolds
CC(C)NC(=O)c1ccccc1NCC(=O)NCc1ccco1,test_scaffolds
Cc1cc(CNc2cccc(OCC(=O)N3CCCC3)c2)no1,test_scaffolds
Cc1cc(CNc2ccccc2C(=O)N2CC(C)CC(C)C2)no1,test_scaffolds
CCC(=O)N1CCN(C(C)c2cccc(C)c2)CC1,test_scaffolds
Cc1cc(CN(C)C(C)C(=O)c2c(C)[nH]c3ccccc23)no1,test_scaffolds
Cc1cc(CN(C)CC(=O)c2cn(CCC#N)c3ccccc23)no1,test_scaffolds
Cc1ccc2c(c1O)CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
Cc1ccc2c(c1O)CCNC2C(=O)c1ccccc1,test_scaffolds
Cc1ccc2c(c1O)CCNC2C(O)Cc1ccccc1,test_scaffolds
O=C(c1ccccc1)C1NCCc2c(F)cc(F)c(F)c21,test_scaffolds
O=C(c1ccccc1)C1NCCc2cc(F)c(F)c(F)c21,test_scaffolds
CC(C)Oc1ccc(CNC(=O)NCc2cccc(C(N)=O)c2)cc1,test_scaffolds
COc1c(F)ccc2c1C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
COc1cc2c(cc1F)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
COc1c(F)ccc2c1C(C(=O)c1ccccc1)NCC2,test_scaffolds
COc1cc2c(cc1F)C(C(=O)c1ccccc1)NCC2,test_scaffolds
COc1c(F)ccc2c1C(Cc1cccs1)NCC2,test_scaffolds
COc1cc2c(cc1F)C(Cc1cccs1)NCC2,test_scaffolds
CCN(CC)C(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
O=C(c1ccccc1)C1NCCc2c1cc(F)c(F)c2F,test_scaffolds
CC(NC(=O)COc1cccc(-c2nnco2)c1)c1ccc(F)cc1,test_scaffolds
CC(=O)NCCNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CCN(CC(=O)NC(C)C)C(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
Cc1c(C(N)=O)sc2nc(C(F)(F)F)ccc12,test_scaffolds
CC(Oc1ccccc1C#N)C(=O)NCc1nc(-c2ccncc2)no1,test_scaffolds
CCNC(=O)CN(CC)C(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
Cc1ccc(O)c2c1C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
CC(=O)c1cccc(NC(=O)C(C)N2CCN(C(=O)N(C)C)CC2)c1,test_scaffolds
Cc1cc(C)c(NC(=O)C(C)N2CCN(C(=O)N(C)C)CC2)c(C)c1,test_scaffolds
CC(=O)c1ccccc1NC(=O)C(C)N1CCN(C(=O)N(C)C)CC1,test_scaffolds
Cc1ccc(O)c2c1C(C(=O)c1ccccc1)NCC2,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCN(C(=O)N(C)C)CC2)cc1C,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCN(C(=O)N(C)C)CC2)c(F)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)C(C)N2CCN(C(=O)N(C)C)CC2)c1,test_scaffolds
Cc1ccc(O)c2c1C(C(O)Cc1ccccc1)NCC2,test_scaffolds
CC1(C)CN(CC(=O)Nc2ccc(Cl)c(Cl)c2)CCO1,test_scaffolds
COc1cc(F)c2c(c1)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
COc1cc(F)c2c(c1)C(C(=O)c1ccccc1)NCC2,test_scaffolds
CCC(C)c1ccccc1NC(=O)C(C)N1CCOC(C)(C)C1,test_scaffolds
CC1(C)CN(Cc2coc(-c3cccs3)n2)CCO1,test_scaffolds
CN(C(=O)CN1CCOC(C)(C)C1)C1CCCc2ccccc21,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)C(C)N1CCOC(C)(C)C1,test_scaffolds
CC(C(=O)N(CCC#N)c1ccccc1)N1CCOC(C)(C)C1,test_scaffolds
COc1cc(F)c2c(c1)C(Cc1cccs1)NCC2,test_scaffolds
Cc1ccc2c(c1C)CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
Cc1cc(O)c2c(c1)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
Cc1cc(O)c2c(c1)C(C(=O)c1ccccc1)NCC2,test_scaffolds
Cc1cc(O)c2c(c1)C(C(O)Cc1ccccc1)NCC2,test_scaffolds
CC(C1CC1)N(C1CC1)S(=O)(=O)N1CCCCCC1,test_scaffolds
Oc1ccc(CCC2NCCc3c(O)ccc(F)c32)cc1,test_scaffolds
Oc1ccc(F)c2c1CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
Oc1ccc(F)c2c1CCNC2c1cnc2ccccc2c1,test_scaffolds
O=C(c1ccccc1)C1NCCc2c(O)ccc(F)c21,test_scaffolds
Oc1ccc(F)c2c1CCNC2C(O)Cc1ccccc1,test_scaffolds
Oc1ccc(F)c2c1CCNC2Cc1cccs1,test_scaffolds
Oc1ccc(F)c2c1CCNC2CCc1ccccc1F,test_scaffolds
Cc1ccc2c(c1F)C(CCc1ccc(O)cc1)NCC2,test_scaffolds
Cc1ccc2c(c1F)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
Cc1cc2c(cc1F)CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
Cc1ccc2c(c1F)C(C(=O)c1ccccc1)NCC2,test_scaffolds
Cc1cc2c(cc1F)CCNC2C(=O)c1ccccc1,test_scaffolds
Cc1ccc2c(c1F)C(C(O)Cc1ccccc1)NCC2,test_scaffolds
Cc1cc2c(cc1F)CCNC2C(O)Cc1ccccc1,test_scaffolds
Cc1c(F)ccc2c1C(CCc1ccc(O)cc1)NCC2,test_scaffolds
Cc1c(F)ccc2c1C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
Cc1cc2c(cc1F)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
Cc1c(F)ccc2c1C(C(=O)c1ccccc1)NCC2,test_scaffolds
Cc1cc2c(cc1F)C(C(=O)c1ccccc1)NCC2,test_scaffolds
COCCNC(=O)CNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CS(=O)(=O)NCCCNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CCOCc1ccc(CNC(=O)c2ccc[nH]2)cc1,test_scaffolds
C=C(C)CN(CC)C(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
N#Cc1cccc(CS(=O)(=O)c2nccn2-c2ccccc2)c1,test_scaffolds
CC(C)OCCC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CC(=O)N(C)CC(=O)Nc1nc(-c2cc(C)c(C)cc2C)cs1,test_scaffolds
Cc1cc(C(=O)Oc2ccc(-n3cnnn3)cc2)c2ccc(F)cc2n1,test_scaffolds
COC(=O)C(NC(=O)Cc1csc(-c2ccc(C)o2)n1)C(C)C,test_scaffolds
Cc1sc(NC(=O)CCOC(C)C)nc1-c1ccc(F)cc1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)N(CC(N)=O)C(C)C)cs2)o1,test_scaffolds
Cc1cc(C(=O)N(CC(N)=O)C(C)C)c2ccc(F)cc2n1,test_scaffolds
CCC(C)C(NC(=O)Cc1csc(-c2ccc(C)o2)n1)C(N)=O,test_scaffolds
CCC(C)C(NC(=O)c1cc(C)nc2cc(F)ccc12)C(N)=O,test_scaffolds
CC(C)OCCC(=O)Nc1cccc2cccnc12,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N1CCC(C(=O)N(C)C)CC1,test_scaffolds
CSc1ccc(-c2csc(NC(=O)CN(C)C(C)=O)n2)cc1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)CCOC(C)C)CC2)c1,test_scaffolds
CCN1CC(C(=O)Nc2nc(-c3ccc(C)s3)cs2)CC1=O,test_scaffolds
Cc1ccc(N(Cc2ccco2)C(=O)CCOC(C)C)cc1,test_scaffolds
Cc1ccc(N(Cc2ccco2)C(=O)C2CC(=O)N(C(C)C)C2)cc1,test_scaffolds
COc1ccc(C)cc1-c1csc(NC(=O)CCOC(C)C)n1,test_scaffolds
CC1CCCN(S(=O)(=O)N2CCOC(C)(C)C2)C1,test_scaffolds
CC1CN(S(=O)(=O)N2CCOC(C)(C)C2)CC(C)O1,test_scaffolds
CCc1ccc(CN(C2CC2)S(=O)(=O)c2c(C)noc2C)cc1,test_scaffolds
CCCn1c(C)cc(-c2csc(CCN3CCCC3=O)n2)c1C,test_scaffolds
CCn1c(C)cc(-c2csc(CCN3CCCC3=O)n2)c1C,test_scaffolds
CCc1nc(-c2ccc(CCC(C)NC(C)=O)cc2)cs1,test_scaffolds
COc1ccc(CNC(C)C(=O)NCc2ccccc2)cc1F,test_scaffolds
CC(=O)c1cccc(OCC(O)CN2CCOC(C)(C)C2)c1,test_scaffolds
Cc1ccc(OCC(O)CN2CCOC(C)(C)C2)cc1,test_scaffolds
c1ccc(C(NCc2ccc(-n3cncn3)cc2)c2ccccn2)cc1,test_scaffolds
COc1cc(CNCC(O)c2ccc(Cl)cc2)cc2c1OCCO2,test_scaffolds
Cc1c(CNCC(O)c2ccc(F)cc2)cc(C#N)n1C,test_scaffolds
Cc1c(F)ccc2c1C(C(O)Cc1ccccc1)NCC2,test_scaffolds
Cc1cc2c(cc1F)C(C(O)Cc1ccccc1)NCC2,test_scaffolds
Cc1ccc(F)c2c1CCNC2CCc1ccc(O)cc1,test_scaffolds
Cc1ccc(F)c2c1CCNC2C(=O)c1ccccc1,test_scaffolds
Cc1ccc(F)c2c1CCNC2C(O)Cc1ccccc1,test_scaffolds
Cc1cc(F)cc2c1CCNC2CCc1ccc(O)cc1,test_scaffolds
Cc1cc(F)cc2c1CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
Cc1cc(F)cc2c1CCNC2C(=O)c1ccccc1,test_scaffolds
Cc1cc(F)cc2c1CCNC2C(O)Cc1ccccc1,test_scaffolds
OCCN(CCc1ccccc1)Cc1ccncc1Cl,test_scaffolds
Oc1ccc(CCC2NCCc3c(F)cc(O)cc32)cc1,test_scaffolds
Oc1ccc(C=CC2NCCc3c(F)cc(O)cc32)cc1,test_scaffolds
Oc1cccc(C=CC2NCCc3c(F)cc(O)cc32)c1,test_scaffolds
Oc1cc(F)c2c(c1)C(C=Cc1ccccc1O)NCC2,test_scaffolds
Oc1cc(F)c2c(c1)C(c1cnc3ccccc3c1)NCC2,test_scaffolds
O=C(c1ccccc1)C1NCCc2c(F)cc(O)cc21,test_scaffolds
Oc1cc(F)c2c(c1)C(C(O)Cc1ccccc1)NCC2,test_scaffolds
Cc1ccc(CCC2NCCc3c(F)cc(O)cc32)cc1,test_scaffolds
Oc1cc(F)c2c(c1)C(Cc1cccs1)NCC2,test_scaffolds
Oc1cc(F)c2c(c1)C(CCc1ccccc1F)NCC2,test_scaffolds
Nc1cc(F)cc2c1CCNC2CCc1ccc(O)cc1,test_scaffolds
Nc1cc(F)cc2c1CCNC2C=Cc1ccc(O)cc1,test_scaffolds
Nc1cc(F)cc2c1CCNC2C=Cc1cccc(O)c1,test_scaffolds
Nc1cc(F)cc2c1CCNC2C=Cc1ccccc1O,test_scaffolds
Nc1cc(F)cc2c1CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
Nc1cc(F)cc2c1CCNC2c1cnc2ccccc2c1,test_scaffolds
Nc1cc(F)cc2c1CCNC2C(=O)c1ccccc1,test_scaffolds
Nc1cc(F)cc2c1CCNC2C(O)Cc1ccccc1,test_scaffolds
Cc1ccc(CCC2NCCc3c(N)cc(F)cc32)cc1,test_scaffolds
Nc1cc(F)cc2c1CCNC2Cc1cccs1,test_scaffolds
Nc1cc(F)cc2c1CCNC2CCc1ccccc1F,test_scaffolds
Cc1ccc2c(c1F)CCNC2CCc1ccc(O)cc1,test_scaffolds
Cc1ccc2c(c1F)CCNC2C(=O)c1ccccc1,test_scaffolds
Cc1ccc2c(c1F)CCNC2C(O)Cc1ccccc1,test_scaffolds
Nc1ccc2c(c1)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
Nc1ccc2c(c1)C(C(=O)c1ccccc1)NCC2,test_scaffolds
O=C(c1ccccc1)C1NCCc2c(Cl)cc(O)cc21,test_scaffolds
CC(C)C(CNCc1ccncc1)c1ccccc1,test_scaffolds
c1cnn(-c2ccc(CCNCc3ccc(-n4cncn4)cc3)cc2)c1,test_scaffolds
Cc1c(CNCCc2cnn(-c3ccccc3)c2)cc(C#N)n1C,test_scaffolds
c1ccc(Cn2ccnc2CCNCc2ccncc2)cc1,test_scaffolds
CC1CCCC(N(C)C(=O)Nc2cccc(OCC(=O)N(C)C)c2)C1,test_scaffolds
CCC1CCC(NC(=O)Nc2cccc(OCC(=O)N(C)C)c2)CC1,test_scaffolds
CCOc1cc(NC(=O)N(Cc2ccccc2)C2CC2)ccc1OC,test_scaffolds
Cc1nn2cccnc2c1C(=O)N1CCN(c2ccccc2)CC1,test_scaffolds
COc1ccc(NC(=O)c2c(C)nn3cccnc23)cc1,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3c(C)nn4cccnc34)CC2)c1,test_scaffolds
Oc1cc(Cl)c2c(c1)C(Cc1cccs1)NCC2,test_scaffolds
COc1cc(O)cc2c1CCNC2C=Cc1ccc(O)cc1,test_scaffolds
COc1cc(O)cc2c1CCNC2C=Cc1cccc(O)c1,test_scaffolds
COc1cc(O)cc2c1CCNC2C=Cc1ccccc1F,test_scaffolds
COc1cc(O)cc2c1CCNC2C=Cc1ccccc1O,test_scaffolds
COc1cc(O)cc2c1CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
COc1cc(O)cc2c1CCNC2C(=O)c1ccccc1,test_scaffolds
COc1cc(O)cc2c1CCNC2C(O)Cc1ccccc1,test_scaffolds
COc1cc(O)cc2c1CCNC2Cc1cccs1,test_scaffolds
Cc1cnccc1C1NCCc2cc3c(cc21)OCC3,test_scaffolds
Cc1nc(C)c(C2NCCc3cc4c(cc32)OCC4)s1,test_scaffolds
Cc1ccc(C(=O)NC2CCSc3c(F)cccc32)c(C)n1,test_scaffolds
Cc1ncsc1C1NCCc2cc3c(cc21)OCC3,test_scaffolds
c1cnc(C2NCCc3ccc4c(c32)CCO4)nc1,test_scaffolds
Fc1cnccc1C1NCCc2cc3c(cc21)OCC3,test_scaffolds
COc1cc(C2NCCc3cc4c(cc32)OCC4)ccn1,test_scaffolds
c1ncc(C2NCCc3cc4c(cc32)OCC4)s1,test_scaffolds
O=C(c1cccs1)C1NCCc2ccc3c(c21)CCO3,test_scaffolds
c1ccc(OCC2NCCc3ccc4c(c32)CCO4)cc1,test_scaffolds
c1cnc(SCC2NCCc3ccc4c(c32)CCO4)nc1,test_scaffolds
Fc1cccc(C2NCCc3cc4c(cc32)OCC4)c1F,test_scaffolds
N#Cc1ccc(C2NCCc3cc4c(cc32)OCC4)cc1F,test_scaffolds
N#Cc1cc(F)cc(C2NCCc3cc4c(cc32)OCC4)c1,test_scaffolds
COc1ccc2cc3c(cc2c1)C(C1CCCO1)NCC3,test_scaffolds
COc1ccc2c3c(ccc2c1)CCNC3c1cnoc1C,test_scaffolds
COc1ccc2c3c(ccc2c1)CCNC3c1ncccn1,test_scaffolds
Cc1c(CNCC(C)(C)c2ccccc2)cc(C#N)n1C,test_scaffolds
COc1ccc2cc3c(cc2c1)C(c1cnccn1)NCC3,test_scaffolds
OC(c1ccccc1)C1NCCc2c1ccc1cc[nH]c21,test_scaffolds
OCC(c1ccccc1)C1NCCc2c1ccc1cc[nH]c21,test_scaffolds
c1ccc2ncc(C3NCCc4c3ccc3cc[nH]c43)cc2c1,test_scaffolds
Cc1ccc(C(O)C2NCCc3c2ccc2cc[nH]c32)cc1,test_scaffolds
OC(c1ccccc1F)C1NCCc2c1ccc1cc[nH]c21,test_scaffolds
Oc1ccc(C(O)C2NCCc3c2ccc2cc[nH]c32)cc1,test_scaffolds
CC(=O)c1ccc(C2NCCc3cc4cc[nH]c4cc32)s1,test_scaffolds
c1ccc(COCC2NCCc3cc4cc[nH]c4cc32)cc1,test_scaffolds
c1ccc2c(C3NCCc4ccc5[nH]ccc5c43)n[nH]c2c1,test_scaffolds
Cc1ncnc(C)c1C1NCCc2cc3cc[nH]c3cc21,test_scaffolds
O=C1CCC(C2NCCc3ccc4[nH]ccc4c32)N1,test_scaffolds
C(=CC1NCCc2ccc3[nH]ccc3c21)c1ccco1,test_scaffolds
N#Cc1ccc(C2NCCc3cc4cc[nH]c4cc32)cc1F,test_scaffolds
N#Cc1cc(F)cc(C2NCCc3cc4cc[nH]c4cc32)c1,test_scaffolds
Cc1ccc(C2CN(C3CCN(C)C3=O)CCO2)c(C)c1,test_scaffolds
Clc1ccnc(C2NCCc3cc4[nH]ccc4cc32)c1,test_scaffolds
Clc1cccnc1C1NCCc2cc3[nH]ccc3cc21,test_scaffolds
Fc1ccc(C2NCCc3cc4[nH]ccc4cc32)nc1,test_scaffolds
NS(=O)(=O)N1CCC(CC(=O)N2CCCC2)CC1,test_scaffolds
C(=CC1NCCc2cc3[nH]ccc3cc21)c1ccco1,test_scaffolds
CC(C)Oc1ccc(CNS(=O)(=O)Cc2cccc(C#N)c2)cn1,test_scaffolds
CC(C)N(Cc1cccc(Cl)c1)S(=O)(=O)N1CCOCC1,test_scaffolds
Cc1cnc(C2NCCc3cc4ccc(O)cc4cc32)cn1,test_scaffolds
Oc1ccc2cc3c(cc2c1)C(C1CCCO1)NCC3,test_scaffolds
Cc1oncc1C1NCCc2ccc3cc(O)ccc3c21,test_scaffolds
Oc1ccc2c3c(ccc2c1)CCNC3c1ncccn1,test_scaffolds
Cn1cc(S(=O)(=O)NCCC2CC3CCC2C3)cc1C(N)=O,test_scaffolds
Oc1ccc2cc3c(cc2c1)C(c1cnccn1)NCC3,test_scaffolds
COc1c(F)ccc2c1CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
COc1c(F)ccc2c1CCNC2C(=O)c1ccccc1,test_scaffolds
COc1c(F)ccc2c1CCNC2Cc1cccs1,test_scaffolds
N#Cc1cccc(CS(=O)(=O)NCCC(=O)N2CCCCC2)c1,test_scaffolds
CN(c1ccccn1)S(=O)(=O)c1cccc2cnccc12,test_scaffolds
CCN(C(C)c1ccc(F)cc1)S(=O)(=O)N1CCOCC1,test_scaffolds
c1ccc(-c2ccc3c(c2)C(c2cc[nH]n2)NCC3)nc1,test_scaffolds
c1ccc(-c2ccc3c(c2)C(c2nccs2)NCC3)nc1,test_scaffolds
O=C(CNC(=O)c1csnn1)OCc1ccccc1,test_scaffolds
Oc1ccc(CCC2NCCc3c2ccc(F)c3O)cc1,test_scaffolds
Oc1ccc(C=CC2NCCc3c2ccc(F)c3O)cc1,test_scaffolds
Oc1cccc(C=CC2NCCc3c2ccc(F)c3O)c1,test_scaffolds
Oc1c(F)ccc2c1CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
Oc1c(F)ccc2c1CCNC2c1cnc2ccccc2c1,test_scaffolds
O=C(c1ccccc1)C1NCCc2c1ccc(F)c2O,test_scaffolds
Oc1c(F)ccc2c1CCNC2C(O)Cc1ccccc1,test_scaffolds
Cc1ccc(CCC2NCCc3c2ccc(F)c3O)cc1,test_scaffolds
Oc1c(F)ccc2c1CCNC2Cc1cccs1,test_scaffolds
Oc1c(F)ccc2c1CCNC2CCc1ccccc1F,test_scaffolds
O=C(c1ccccc1)C1NCCc2ccc(O)c(Cl)c21,test_scaffolds
O=C(c1ccccc1)C1NCCc2cc(Cl)c(O)cc21,test_scaffolds
Cc1c(O)ccc2c1C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
Cc1c(O)ccc2c1C(C(=O)c1ccccc1)NCC2,test_scaffolds
Cc1cc2c(cc1O)C(C(=O)c1ccccc1)NCC2,test_scaffolds
Cc1c(O)ccc2c1C(C(O)Cc1ccccc1)NCC2,test_scaffolds
Cc1ccc(-c2nc(NC(=O)c3ccc(C)[nH]c3=O)sc2C)cc1,test_scaffolds
CNC(=O)c1ccc(CNCc2cccnc2OC2CCCC2)cc1,test_scaffolds
COc1cccc(CNCc2cccnc2OC2CCCC2)c1,test_scaffolds
COc1ccc(CNCc2cccnc2OC2CCCC2)cc1,test_scaffolds
CC=CCOC(=O)c1csc(-c2ccc(C)o2)n1,test_scaffolds
COCCOC(=O)c1csc(-c2ccc(C)o2)n1,test_scaffolds
Cc1ccc(-c2nc(C(=O)OCCOC(C)C)cs2)o1,test_scaffolds
Cc1ccc(-c2nc(C(=O)OCC(C)C)cs2)o1,test_scaffolds
C=CCOC(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
COCCOC(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
Fc1ccc(F)c(CNC(CN2CCOCC2)c2ccccc2)c1,test_scaffolds
CNC(=O)Cn1ccc2ccc(NC(=O)CCc3cccnc3)cc21,test_scaffolds
CCCCCNC(=O)N1CCC(C(=O)N2CC(C)OC(C)C2)CC1,test_scaffolds
COCc1ccccc1CNC(=O)NCc1cccc(C#N)c1,test_scaffolds
N#Cc1cccc(CNC(=O)NCc2cccc(C(N)=O)c2)c1,test_scaffolds
CC1CCC(NC(=O)NCc2cccc(CN3CCCC3=O)c2)CC1,test_scaffolds
Cc1ccc(-c2nc(C(=O)N(C)CC(=O)N(C)C)cs2)o1,test_scaffolds
CCOC(=O)NCCC(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1,test_scaffolds
Cc1nc(C)c(CC(=O)Nc2ccc3nc(C)oc3c2)c(=O)[nH]1,test_scaffolds
COc1ccc(O)c2c1C(C=Cc1ccc(O)cc1)NCC2,test_scaffolds
COc1ccc(O)c2c1C(C=Cc1cccc(O)c1)NCC2,test_scaffolds
COc1ccc(O)c2c1C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
COc1ccc(O)c2c1C(C(=O)c1ccccc1)NCC2,test_scaffolds
COc1ccc(O)c2c1C(C(O)Cc1ccccc1)NCC2,test_scaffolds
Cc1c(CNCC(c2ccc(F)cc2)N(C)C)cc(C#N)n1C,test_scaffolds
COc1ccc(O)c2c1C(Cc1cccs1)NCC2,test_scaffolds
COc1cc2c(c(OC)c1)C(C(=O)c1ccccc1)NCC2,test_scaffolds
COc1cc2c(c(OC)c1)C(Cc1cccs1)NCC2,test_scaffolds
Cc1cnc(C2NCCc3cc4ccccc4cc32)cn1,test_scaffolds
c1ccc2cc3c(cc2c1)CCNC3C1CCCO1,test_scaffolds
Cc1oncc1C1NCCc2ccc3ccccc3c21,test_scaffolds
c1cnc(C2NCCc3ccc4ccccc4c32)nc1,test_scaffolds
c1ccc2cc3c(cc2c1)CCNC3c1cnccn1,test_scaffolds
CC(=O)N1CCCC1C1NCCc2ccc3ccccc3c21,test_scaffolds
CC(=O)N1CCCC1C1NCCc2cc3ccccc3cc21,test_scaffolds
Cc1cccc(C)c1NCC(=O)c1cc2ccccc2o1,test_scaffolds
CC(=O)c1cccc(NCC(=O)c2cc3ccccc3o2)c1,test_scaffolds
Cc1c(C(=O)CNc2ccccc2)oc2ccc(F)cc12,test_scaffolds
Cc1ccc(NCC(=O)c2oc3ccc(F)cc3c2C)cc1,test_scaffolds
Cc1ccccc1NCC(=O)c1oc2ccc(F)cc2c1C,test_scaffolds
Cc1cccc(NCC(=O)c2oc3ccc(F)cc3c2C)c1,test_scaffolds
CCSc1nsc(NCc2ccccc2)n1,test_scaffolds
CSc1nsc(NCc2ccc(C)cc2)n1,test_scaffolds
CCSc1nsc(NCc2ccc(C)cc2)n1,test_scaffolds
CSc1nsc(NCc2ccc(F)cc2)n1,test_scaffolds
CCSc1nsc(NCc2ccc(F)cc2)n1,test_scaffolds
CSc1nsc(NCc2ccccc2F)n1,test_scaffolds
CCSc1nsc(NCc2ccccc2F)n1,test_scaffolds
CSc1nsc(NCc2ccc(Cl)cc2)n1,test_scaffolds
CSc1nsc(NCc2ccccc2Cl)n1,test_scaffolds
CCCNc1sc2c(c1C(=O)OCC)CCC2,test_scaffolds
C=CCNc1sc2c(c1C(=O)OCC)CCC2,test_scaffolds
CCOC(=O)c1c(NC(C)C)sc2c1CCC2,test_scaffolds
CCOC(=O)c1c(NCC(C)C)sc2c1CCC2,test_scaffolds
CC(=O)Nc1ccc(NCc2c(C)nn(Cc3ccccc3)c2C)cc1,test_scaffolds
COc1ccc(-c2n[nH]cc2CNc2ccc(NC(C)=O)cc2)cc1,test_scaffolds
COc1ccc(-c2n[nH]cc2CNc2ccccc2)cc1,test_scaffolds
Fc1ccc(-c2n[nH]cc2CNc2ccccc2)cc1,test_scaffolds
c1ccc(NCc2c[nH]nc2-c2ccc3c(c2)OCCO3)cc1,test_scaffolds
COc1cccc(NCc2c[nH]nc2-c2ccc(F)cc2)c1,test_scaffolds
COc1ccc(-c2n[nH]cc2CNc2cc(OC)cc(OC)c2)cc1,test_scaffolds
CC(=O)N1CCc2cc(NCc3ccc(-n4cncn4)cc3)ccc21,test_scaffolds
CC(C)CC(=O)Nc1ccc(NCc2ccco2)cc1,test_scaffolds
CCC(=O)Nc1cccc(NCc2c[nH]nc2-c2ccc(F)cc2)c1,test_scaffolds
Cc1ccc(-c2nc(C(=O)NC(C)(C)C#N)cs2)o1,test_scaffolds
O=C(Nc1ccc(NCc2ccsc2)cc1)C1CCCO1,test_scaffolds
CC(C)NC(=O)Cc1ccc(NCc2c[nH]nc2-c2ccccc2)cc1,test_scaffolds
CCNC(=O)COc1cccc(NCc2ccco2)c1,test_scaffolds
CCNC(=O)COc1cccc(NCc2ccc(C)o2)c1,test_scaffolds
Cc1ccc2cc(C(=O)N3CCN(Cc4cc(C)on4)CC3)[nH]c2c1,test_scaffolds
Cc1c(CNc2cccc(COCc3ccco3)c2)cc(C#N)n1C,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)CN(C)S(=O)(=O)c1cccnc1,test_scaffolds
CSc1nsc(NCc2ccccc2C)n1,test_scaffolds
CCSc1nsc(NCc2ccccc2C)n1,test_scaffolds
CSc1nsc(NCc2cccc(C)c2)n1,test_scaffolds
CCSc1nsc(NCc2cccc(C)c2)n1,test_scaffolds
Cc1nonc1NCC(=O)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1ccc(C)c(C2CN(CCC(=O)N3CCOCC3)C(C)CO2)c1,test_scaffolds
CC(C)c1nnc2c(N(C)C)c3c(nn12)CCCC3,test_scaffolds
CC(c1nc2cc(N(C)C)ccc2o1)C(F)(F)F,test_scaffolds
CC(c1nc2ccc(N(C)C)cc2o1)C(F)(F)F,test_scaffolds
CC(C)(C)OC(=O)c1csc(C2CCCC2)n1,test_scaffolds
FC(F)(F)c1ccc2nnc(C3CCCC3)n2n1,test_scaffolds
Brc1cnn(C2CC2)c1C1CCCC1,test_scaffolds
COC(=O)c1cc(C2CCCC2)c(F)c(F)c1F,test_scaffolds
CC(c1ccccc1)c1ncc(-c2ccncc2)o1,test_scaffolds
CC(=O)c1nc(-c2ccc(F)c(F)c2F)cs1,test_scaffolds
CC(=O)c1nnc2c(N(C)C)c3c(nn12)CCCC3,test_scaffolds
OCc1nc(-c2ccccc2)c(-c2ccccc2)o1,test_scaffolds
CC(C)(O)c1nc(-c2ccc(F)cc2F)cs1,test_scaffolds
CC(C)(O)c1nc(-c2c(F)cccc2F)cs1,test_scaffolds
CC(C)(O)c1nc(-c2cc(F)cc(F)c2)cs1,test_scaffolds
CC(C)(O)c1nc2ccccc2n1-c1ccccc1,test_scaffolds
CC(C)(O)c1c2ccccc2nn1-c1ccccc1,test_scaffolds
CC(O)(c1c(F)ccc2cccnc12)C(F)(F)F,test_scaffolds
OC1(c2c(F)c(F)c(F)c(F)c2F)CCCC1,test_scaffolds
COc1ccc(C2(O)CCCC2)c(OC)c1OC,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1C1(O)CCCC1,test_scaffolds
CN(C)C(=O)c1cc(C2(O)CCCC2)ccc1F,test_scaffolds
CC(=O)c1cc(C2(O)CCCC2)c(F)c(F)c1F,test_scaffolds
CC(C)(C)OC(=O)Nc1ccc2nc(C#N)oc2c1,test_scaffolds
CC(C)(C)OC(=O)Nc1ccc2oc(C#N)nc2c1,test_scaffolds
NC(=O)c1nc(-c2ccc(F)c(F)c2F)cs1,test_scaffolds
COC(=O)c1nc(-c2ccc(F)cc2F)cs1,test_scaffolds
COC(=O)c1nc(-c2c(F)cccc2F)cs1,test_scaffolds
COC(=O)c1nc(-c2cc(F)cc(F)c2)cs1,test_scaffolds
COC(=O)c1nc2ccccc2n1-c1ccccc1,test_scaffolds
CNC(=O)c1nc(-c2ccc(F)cc2F)cs1,test_scaffolds
CNC(=O)c1nc(-c2c(F)cccc2F)cs1,test_scaffolds
CNC(=O)c1nc(-c2cc(F)cc(F)c2)cs1,test_scaffolds
CNC(=O)c1nc2ccccc2n1-c1ccccc1,test_scaffolds
CNC(=O)c1c2ccccc2nn1-c1ccccc1,test_scaffolds
CC(O)c1nc(-c2ccc(F)c(F)c2F)cs1,test_scaffolds
CC(C)C(O)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CC(C)C(O)c1nc(-c2cccc(F)c2)cs1,test_scaffolds
CC(C)C(O)c1nc(-c2ccccc2F)cs1,test_scaffolds
CCc1nc(CN2CC(C)Oc3ccc(OC)cc32)no1,test_scaffolds
COc1ccc2c(c1)N(Cc1nc(C)c(C)o1)CC(C)O2,test_scaffolds
COc1ccc2c(c1)N(Cc1cccc(C(N)=O)c1)CC(C)O2,test_scaffolds
CCOCCCNC(=O)C1CCN(C(=O)c2ccn(C)c(=O)c2)CC1,test_scaffolds
COc1ccc(CNC(=O)c2cc(Br)cn2C)cc1F,test_scaffolds
OCCc1nc(-c2ccc(F)c(F)c2F)cs1,test_scaffolds
Cc1nc(-c2cc(C(=O)Nc3cnn(C)c3)n(C)c2)cs1,test_scaffolds
CC(Sc1ccccc1)C(=O)N1CCCN(CC(F)(F)F)CC1,test_scaffolds
OC(c1ccccc1)c1nccn1-c1ccccc1,test_scaffolds
OC(c1ccccc1)c1ncc(-c2ccncc2)o1,test_scaffolds
COc1ccc2oc(C(=O)c3ccccc3)nc2c1,test_scaffolds
N#Cc1cc2ccccc2nc1C(=O)c1ccncc1,test_scaffolds
O=C(c1ccncc1)c1nccn1-c1ccncc1,test_scaffolds
OC(c1ccncc1)c1nccn1-c1ccccc1,test_scaffolds
OC(c1ccncc1)c1ncc(-c2ccncc2)o1,test_scaffolds
OC(c1ccncc1)c1ccc(C2CCCC2)cc1,test_scaffolds
NC(c1ccc(F)cc1)c1nc2ccncc2s1,test_scaffolds
CSc1nnc(C(O)c2ccc(F)cc2)n1C,test_scaffolds
O=C(c1ccc(F)cc1)c1nc2cccnc2s1,test_scaffolds
CSc1nnc(C(=O)c2ccc(F)cc2)n1C,test_scaffolds
Nc1ccc2nc(C(=O)c3ccc(F)cc3)oc2c1,test_scaffolds
Nc1ccc2oc(C(=O)c3ccc(F)cc3)nc2c1,test_scaffolds
O=C(c1nc2cccnc2s1)c1ccccc1F,test_scaffolds
CSc1nnc(C(=O)c2ccccc2F)n1C,test_scaffolds
Nc1ccc2nc(C(=O)c3ccccc3F)oc2c1,test_scaffolds
Nc1ccc2oc(C(=O)c3ccccc3F)nc2c1,test_scaffolds
NC(c1nc2ccncc2s1)c1ccccc1F,test_scaffolds
CSc1nnc(C(N)c2ccccc2F)n1C,test_scaffolds
CSc1nnc(C(O)c2ccccc2F)n1C,test_scaffolds
Cn1c(=O)n(C2CCCN(C(=O)c3ccoc3)C2)c2ncncc21,test_scaffolds
Cc1ccsc1C(=O)N1CCC(c2nc(C3CC3)no2)C1,test_scaffolds
O=C(c1n[nH]c2ccccc12)N1CCC(c2nc(C3CC3)no2)C1,test_scaffolds
COCc1nn(CC2CC2)c2c1CN(C(=O)c1ccoc1)CC2,test_scaffolds
COCc1nn(CC2CC2)c2c1CN(C(=O)c1cccs1)CC2,test_scaffolds
COCc1nn(CC2CC2)c2c1CN(C(=O)c1sccc1C)CC2,test_scaffolds
COCc1nn(CC2CC2)c2c1CN(C(=O)c1ccc(C)s1)CC2,test_scaffolds
Cn1nc(COc2ccccc2)c2c1CCN(Cc1ccco1)C2,test_scaffolds
Cn1nc(COc2ccccc2)c2c1CCN(S(C)(=O)=O)C2,test_scaffolds
Cn1nc(CO)c2c1CCN(C(=O)c1cccnc1)C2,test_scaffolds
Cc1ccc(C(=O)N2CCc3c(c(CO)nn3C)C2)cn1,test_scaffolds
Cn1nc(CO)c2c1CCN(C(=O)c1ccc3cc[nH]c3c1)C2,test_scaffolds
COc1ccc(C(=O)N2CCc3c(c(CO)nn3C)C2)cn1,test_scaffolds
O=C(c1ccoc1)N1CCc2c(c(CO)nn2CC2CC2)C1,test_scaffolds
CCc1nncn1C1CCN(C(=O)c2ccc(OC)nc2OC)C1,test_scaffolds
COc1ccc(C(=O)N2CCC(n3cnnc3C(C)C)C2)c(OC)n1,test_scaffolds
CC(C)c1nc(CSc2nc(N)c(C#N)cc2C#N)cs1,test_scaffolds
CC(=O)c1c(C)nc(C)nc1SCc1csc(C(C)C)n1,test_scaffolds
CN(C)c1ncccc1C(=O)OCc1ccccc1,test_scaffolds
CCn1ccc(C(=O)N2CCCC(c3cc(-c4ccccc4)n[nH]3)C2)n1,test_scaffolds
O=C(c1ccoc1)N1CCC(c2cc(-c3ccccc3)n[nH]2)CC1,test_scaffolds
Cc1ccc(-c2cc(C3CCN(C(=O)c4ccoc4)CC3)[nH]n2)cc1,test_scaffolds
O=C(c1ccoc1)N1CCC(c2cc(-c3ccc(F)cc3)n[nH]2)CC1,test_scaffolds
COc1ccc(C(=O)N2CCc3[nH]ncc3C2)c(OC)n1,test_scaffolds
O=C(c1ccccn1)N1CCc2[nH]nc(-c3ccccc3)c2C1,test_scaffolds
O=S(=O)(c1cccnc1)N1CCc2[nH]nc(-c3ccccc3)c2C1,test_scaffolds
O=C(c1ccccn1)N1CCc2[nH]nc(-c3ccc(F)cc3)c2C1,test_scaffolds
Cc1ccc(-c2n[nH]c3c2CN(C(=O)c2ccccn2)CC3)cc1,test_scaffolds
Cc1oncc1CN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1,test_scaffolds
N#Cc1ccc(C(=O)NC2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1,test_scaffolds
CNC(=O)C1CN(C(=O)CC2CCCCC2)CC12CCCC2,test_scaffolds
CNC(=O)C1CN(C(=O)c2ccc3ccccc3n2)CC12CCCC2,test_scaffolds
O=C(C1CCCO1)N1CCC(Nc2ncnc3c2CCC3)CC1,test_scaffolds
Cn1nccc1C(=O)N1CCC(Nc2ncnc3c2CCC3)C1,test_scaffolds
CCn1nccc1C(=O)N1CCC(Nc2ncnc3c2CCC3)C1,test_scaffolds
O=C(Nc1cccnc1)C1CCc2nc(N3CCCCC3)ncc2C1,test_scaffolds
CCN(CC)c1ncc2c(n1)CCC(C(=O)NCc1ccncc1)C2,test_scaffolds
Cn1c(-c2ccc(N)cc2)nnc1-c1cccnc1,test_scaffolds
Nc1ccc(-c2cc(-n3ccnc3)ccc2F)cn1,test_scaffolds
Nc1ccc(-c2cccc(-n3ccnc3)c2F)cn1,test_scaffolds
Cn1c(-c2ccccc2)nnc1-c1ccc(N)nc1,test_scaffolds
CCOC(C)C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
Nc1ccc(-c2ccnn2Cc2ccccc2)cn1,test_scaffolds
CCOC(C)C(=O)Nc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
CCOC(C)C(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1,test_scaffolds
CC(NC(=O)c1sccc1-n1cnnn1)c1ccncc1,test_scaffolds
Nc1cc(-c2nnc3sc4ccccc4n23)n[nH]1,test_scaffolds
CCOC(C)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
COc1cccc(COC(C)C(=O)Nc2ccc(Cl)cn2)c1,test_scaffolds
CC(C)Oc1ccc(C(=O)N(Cc2ccco2)CC(F)(F)F)cn1,test_scaffolds
CCOC(C)C(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
CC(C)Oc1ccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)cn1,test_scaffolds
O=C(CCCc1nc(-c2cccs2)no1)N1CCCC(O)C1,test_scaffolds
O=C(c1ccc(SCc2cccnc2)cc1)N1CCCC(O)C1,test_scaffolds
CC(C)c1csc(NC(=O)c2sccc2-n2cnnn2)n1,test_scaffolds
CCOC(=O)C=C(N1CCN(Cc2ccccc2)CC1)C(F)(F)F,test_scaffolds
Cc1nc(-c2ccc(NC(=O)CCOC(C)C)cc2)cs1,test_scaffolds
O=C(COc1ccccc1C(F)(F)F)N1CCCC(O)C1,test_scaffolds
Cn1cc(Cc2c(C#N)ncnc2C(F)(F)F)cn1,test_scaffolds
N#Cc1ncnc(C(F)(F)F)c1Cc1cccs1,test_scaffolds
Cc1nc(C#N)c(Cc2cnn(C)c2)c(C(F)(F)F)n1,test_scaffolds
Cc1nc(C#N)c(Cc2cccs2)c(C(F)(F)F)n1,test_scaffolds
CCN1CC(C(=O)N(Cc2ccco2)c2ccccc2)CC1=O,test_scaffolds
CN1CC(C(=O)NC2CCSc3c(F)cccc32)CC1=O,test_scaffolds
CC(=O)Nc1ccc2c(Cl)cc(C(F)(F)F)nc2c1,test_scaffolds
CC(=O)Nc1ccc2nc(C(F)(F)F)cc(Cl)c2c1,test_scaffolds
CS(=O)(=O)c1ccc2c(Cl)cc(C(F)(F)F)nc2c1,test_scaffolds
CS(=O)(=O)c1ccc2nc(C(F)(F)F)cc(Cl)c2c1,test_scaffolds
N#CCCc1c(C(F)(F)F)nc2ccc(F)cc2c1Cl,test_scaffolds
N#CCCc1c(C(F)(F)F)nc2c(F)cc(F)cc2c1Cl,test_scaffolds
N#CCCc1c(C(F)(F)F)nc2c(F)c(F)c(F)cc2c1Cl,test_scaffolds
CC(=O)Nc1ccc2c(Cl)c(CCC#N)c(C(F)(F)F)nc2c1,test_scaffolds
CC(=O)Nc1ccc2nc(C(F)(F)F)c(CCC#N)c(Cl)c2c1,test_scaffolds
CCN1CC(C(=O)N2CCN(c3ncccc3C#N)CC2)CC1=O,test_scaffolds
CN1CC(C(=O)Nc2ncc(Cc3ccccc3Cl)s2)CC1=O,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N1CCC(NS(C)(=O)=O)CC1,test_scaffolds
O=c1cc(C(F)(F)F)c2cc(N3CCOCC3)ccc2[nH]1,test_scaffolds
CC(C)N1CC(C(=O)Nc2cccc(-c3nnnn3C)c2)CC1=O,test_scaffolds
CN1CC(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)CC1=O,test_scaffolds
Cc1ccc(-c2nc(CC(=O)NC(C3CC3)C3CC3)cs2)o1,test_scaffolds
CCOC(=O)c1cnc2cc(-c3ccncc3)nn2c1C(F)(F)F,test_scaffolds
CCOC(=O)c1cnc2nc(-c3ccncc3)nn2c1C(F)(F)F,test_scaffolds
N#Cc1cnc2nc(-c3ccncc3)nn2c1C(F)(F)F,test_scaffolds
NCc1cnc2nc(-c3ccncc3)nn2c1C(F)(F)F,test_scaffolds
NCc1cnc2cc(-c3ccncc3)nn2c1C(F)(F)F,test_scaffolds
N#Cc1cnc2cc(-c3ccncc3)nn2c1C(F)(F)F,test_scaffolds
NCc1cnc2c(-c3ccccc3)cnn2c1C(F)(F)F,test_scaffolds
N#Cc1cnc2c(-c3ccccc3)cnn2c1C(F)(F)F,test_scaffolds
COC(=O)c1sc2nc(C(F)(F)F)c(C#N)cc2c1N,test_scaffolds
O=c1cc(C(F)(F)F)nc2ccc(Br)cn12,test_scaffolds
CC(C)N1CC(C(=O)N(Cc2cccnc2)Cc2ccco2)CC1=O,test_scaffolds
CCOC(=O)c1c(C(F)(F)F)nc2ccccn2c1=O,test_scaffolds
CCOC(=O)Cc1c(C(F)(F)F)nc2ccccn2c1=O,test_scaffolds
CCOC(=O)CCc1c(C(F)(F)F)nc2ccccn2c1=O,test_scaffolds
N#CCCc1c(C(F)(F)F)nc2ccccn2c1=O,test_scaffolds
Cc1nn(C2CC2)c2oc(=O)cc(C(F)(F)F)c12,test_scaffolds
Cc1nc2ccc(NC(=O)Cn3nnc(-c4ccccc4)n3)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)CCOC(C)C)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)CN(C)S(C)(=O)=O)cc2o1,test_scaffolds
CCN1CC(C(=O)Nc2ccc3[nH]ncc3c2)CC1=O,test_scaffolds
COc1ccc2[nH]cc(CC(=O)OCCc3scnc3C)c2c1,test_scaffolds
COc1ccc2[nH]cc(CC(=O)Oc3ccc(-n4cnnn4)cc3)c2c1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2c[nH]c3ccc(OC)cc23)cc1,test_scaffolds
COc1ccc2[nH]cc(CC(=O)N(C)Cc3ccc(F)c(F)c3)c2c1,test_scaffolds
COc1ccc2[nH]cc(CC(=O)NCc3ccc(C#N)cc3)c2c1,test_scaffolds
COc1ccc2[nH]cc(CC(=O)N(C)Cc3cccc(C#N)c3)c2c1,test_scaffolds
CC(C)(C)OC(=O)N1CCCCC1c1nc[nH]n1,test_scaffolds
CC(C)NC(=O)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CC(C)NC(=O)c1nc(-c2ccc(F)cc2F)cs1,test_scaffolds
CC(C)NC(=O)c1nc(-c2cccc(F)c2)cs1,test_scaffolds
CC(C)NC(=O)c1nc(-c2ccccc2F)cs1,test_scaffolds
CC(C)NC(=O)c1nc(-c2c(F)cccc2F)cs1,test_scaffolds
CC(C)NC(=O)c1nc(-c2cc(F)cc(F)c2)cs1,test_scaffolds
CC(C)NC(=O)c1nc2ccccc2n1-c1ccccc1,test_scaffolds
COc1c2c(nn3c(C(=O)NC(C)C)nnc13)CCCC2,test_scaffolds
CC(C)NC(=O)c1nnc(Sc2ccccc2)n1C,test_scaffolds
CC(C)NC(=O)c1c2ccccc2nn1-c1ccccc1,test_scaffolds
COC(=O)c1ccc2oc(C(=O)NC(C)C)nc2c1,test_scaffolds
O=C(NC1CC1)c1ccccc1CN1CCOCC1,test_scaffolds
CCOC(=O)N1CCc2nc(C(=O)NC3CC3)sc2C1,test_scaffolds
Cn1c(C(=O)NC2CC2)nc2cc(C(N)=O)ccc21,test_scaffolds
CCOC(=O)c1ccc2c(c1)nc(C(=O)NC1CC1)n2C,test_scaffolds
COc1cc2nc(C(=O)NC3CC3)n(C)c2cc1OC,test_scaffolds
CC(=O)Nc1ccc2c(c1)nc(C(=O)NC1CC1)n2C,test_scaffolds
Cn1c(C(=O)NC2CC2)nc2cc(C(F)(F)F)ccc21,test_scaffolds
Cn1c(C(=O)NC2CC2)nc2ccc(C(F)(F)F)cc21,test_scaffolds
CN(C)c1ccc2c(c1)nc(C(=O)NC1CC1)n2C,test_scaffolds
O=C(NC1CC1)c1nnc2c(-c3cccs3)ccnn12,test_scaffolds
O=C(NC1CC1)c1nnc2sc3ccccc3n12,test_scaffolds
CCC(CC)CN(CC)C(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
COc1c2c(nn3c(C(=O)NC4CC4)nnc13)CCC2,test_scaffolds
CN(C)c1c2c(nn3c(C(=O)NC4CC4)nnc13)CCC2,test_scaffolds
CC(C)(C)NC(=O)c1nc(-c2ccccc2)cs1,test_scaffolds
CC(C)(C)NC(=O)c1nc2ccccc2cc1C#N,test_scaffolds
CC(C)(C)NC(=O)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CC(C)(C)NC(=O)c1nc(-c2ccc(F)cc2F)cs1,test_scaffolds
CC(C)(C)NC(=O)c1nc(-c2cccc(F)c2)cs1,test_scaffolds
CC(C)(C)NC(=O)c1nc(-c2ccccc2F)cs1,test_scaffolds
CC(C)(C)NC(=O)c1nc(-c2c(F)cccc2F)cs1,test_scaffolds
CC(C)(C)NC(=O)c1nc(-c2cc(F)cc(F)c2)cs1,test_scaffolds
CC(C)(C)NC(=O)c1nc2ccccc2n1-c1ccccc1,test_scaffolds
Cn1c(Sc2ccccc2)nnc1C(=O)NC(C)(C)C,test_scaffolds
CC(C)(C)NC(=O)c1nc2cc(Cl)ccc2o1,test_scaffolds
CC(C)(C)NC(=O)c1nc2ccc(Cl)cc2o1,test_scaffolds
COC(=O)c1ccc2oc(C(=O)NC(C)(C)C)nc2c1,test_scaffolds
CN(C)c1ccc2oc(C(=O)NC(C)(C)C)nc2c1,test_scaffolds
CN(C)c1ccc2nc(C(=O)NC(C)(C)C)oc2c1,test_scaffolds
CC(C)CNC(=O)c1nc(-c2ccccc2)cs1,test_scaffolds
CC(C)CNC(=O)c1nc2ccccc2cc1C#N,test_scaffolds
CC(C)CNC(=O)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CC(C)CNC(=O)c1nc(-c2ccc(F)cc2F)cs1,test_scaffolds
CC(C)CNC(=O)c1nc(-c2cccc(F)c2)cs1,test_scaffolds
CC(C)CNC(=O)c1nc(-c2ccccc2F)cs1,test_scaffolds
CC(C)CNC(=O)c1nc(-c2c(F)cccc2F)cs1,test_scaffolds
CC(C)CNC(=O)c1nc(-c2cc(F)cc(F)c2)cs1,test_scaffolds
CC(C)CNC(=O)c1nc2ccccc2n1-c1ccccc1,test_scaffolds
CC(C)CNC(=O)c1nnc(Sc2ccccc2)n1C,test_scaffolds
CC(C)CNC(=O)c1nc2cc(Cl)ccc2o1,test_scaffolds
CC(C)CNC(=O)c1nc2ccc(Cl)cc2o1,test_scaffolds
COC(=O)c1ccc2oc(C(=O)NCC(C)C)nc2c1,test_scaffolds
CC(C)CNC(=O)c1nc2cc(N(C)C)ccc2o1,test_scaffolds
CC(C)CNC(=O)c1nc2ccc(N(C)C)cc2o1,test_scaffolds
O=C(NCC(F)(F)F)c1cnc2ccccc2c1,test_scaffolds
O=C(NCC(F)(F)F)c1ccc2ncccc2c1,test_scaffolds
O=C(NCC(F)(F)F)c1c(F)ccc2cccnc12,test_scaffolds
O=C(NCC(F)(F)F)c1nc(-c2ccccc2)cs1,test_scaffolds
N#Cc1cc2ccccc2nc1C(=O)NCC(F)(F)F,test_scaffolds
O=C(NCC(F)(F)F)c1nc2cnccc2s1,test_scaffolds
Cn1nc2c(c1C(=O)NCC(F)(F)F)CCCC2,test_scaffolds
Cc1ccc2oc(C(=O)NCC(F)(F)F)nc2c1,test_scaffolds
Cc1ccc2nc(C(=O)NCC(F)(F)F)oc2c1,test_scaffolds
O=C(NCC(F)(F)F)c1nc2cc(Cl)ccc2o1,test_scaffolds
COc1ccc2oc(C(=O)NCC(F)(F)F)nc2c1,test_scaffolds
O=C(NCC(F)(F)F)c1nc2ccc(Cl)cc2o1,test_scaffolds
Nc1ccc2nc(C(=O)NCC(F)(F)F)oc2c1,test_scaffolds
Nc1ccc2oc(C(=O)NCC(F)(F)F)nc2c1,test_scaffolds
CN(C)c1ccc2oc(C(=O)NCC(F)(F)F)nc2c1,test_scaffolds
CN(C)c1ccc2nc(C(=O)NCC(F)(F)F)oc2c1,test_scaffolds
CC(C)(C)CNC(=O)c1c(F)ccc2cccnc12,test_scaffolds
CC(C)(C)CNC(=O)c1nc(-c2ccccc2)cs1,test_scaffolds
CC(C)(C)CNC(=O)c1nc2ccccc2cc1C#N,test_scaffolds
CC(C)(C)CNC(=O)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CC(C)(C)CNC(=O)c1nc(-c2cccc(F)c2)cs1,test_scaffolds
CC(C)(C)CNC(=O)c1nc(-c2ccccc2F)cs1,test_scaffolds
COc1ccc2oc(C(=O)NCC(C)(C)C)nc2c1,test_scaffolds
COC(=O)c1ccc2oc(C(=O)NCC(C)(C)C)nc2c1,test_scaffolds
Cc1nc(-c2ccc(CC(=O)NCCCC(N)=O)cc2)cs1,test_scaffolds
CN(C)c1ccc2oc(C(=O)NCC(C)(C)C)nc2c1,test_scaffolds
CN(C)c1ccc2nc(C(=O)NCC(C)(C)C)oc2c1,test_scaffolds
O=C(NCc1ccccc1)c1nc2c(s1)CCCC2,test_scaffolds
NC(=O)CCCNC(=O)c1cccc2ncccc12,test_scaffolds
O=C(NCc1ccccc1)c1ncc2ccccn12,test_scaffolds
Cc1nc(C(=O)NCc2ccccc2)n2ccccc12,test_scaffolds
Cn1c(-c2ccccc2)cnc1C(=O)NCc1ccccc1,test_scaffolds
Cn1c(C(=O)NCc2ccccc2)nnc1-c1cccnc1,test_scaffolds
Cc1cc(C)c2nnc(C(=O)NCc3ccccc3)n2n1,test_scaffolds
O=C(NCc1ccccc1)c1nnc2cccnn12,test_scaffolds
Cc1ccnn2c(C(=O)NCc3ccccc3)nnc12,test_scaffolds
Cc1ccc2nnc(C(=O)NCc3ccccc3)n2n1,test_scaffolds
Cc1nnc(C(=O)NCc2ccccc2)n1C1CC1,test_scaffolds
CSc1nnc(C(=O)NCc2ccccc2)n1C1CC1,test_scaffolds
COc1cc(C)nn2c(C(=O)NCc3ccccc3)nnc12,test_scaffolds
O=C(NCc1ccccc1)c1nnc2oc3ccccc3n12,test_scaffolds
Cn1nc2c(c1C(=O)NCc1ccccc1)CCCC2,test_scaffolds
O=C(NCc1ccccc1)c1ncc(-c2cccnc2)o1,test_scaffolds
O=C(NCc1ccccc1)c1ncc(-c2cccc(F)c2)o1,test_scaffolds
NC(=O)CCCNC(=O)c1ccnc2ccccc12,test_scaffolds
CC(NC(=O)c1nc2c(s1)CCCC2)c1ccccc1,test_scaffolds
CC(NC(=O)c1ncc2ccccn12)c1ccccc1,test_scaffolds
Cc1nc(C(=O)NC(C)c2ccccc2)n2ccccc12,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)NCCCC(N)=O,test_scaffolds
Cc1cc(C)c2nnc(C(=O)NC(C)c3ccccc3)n2n1,test_scaffolds
CC(NC(=O)c1nnc2cccnn12)c1ccccc1,test_scaffolds
Cc1ccnn2c(C(=O)NC(C)c3ccccc3)nnc12,test_scaffolds
Cc1ccc2nnc(C(=O)NC(C)c3ccccc3)n2n1,test_scaffolds
Cc1nnc(C(=O)NC(C)c2ccccc2)n1C1CC1,test_scaffolds
CC(NC(=O)c1c2c(nn1C)CCCC2)c1ccccc1,test_scaffolds
CC(NC(=O)c1ncc(-c2cccnc2)o1)c1ccccc1,test_scaffolds
NC(=O)CCCNC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
O=C(NC1CCCC1)c1nc(-c2ccccn2)cs1,test_scaffolds
O=C(NC1CCCC1)c1nncn1-c1ccccc1,test_scaffolds
Cc1nnc(C(=O)NC2CCCC2)n1-c1ccccc1,test_scaffolds
Cn1c2ccccc2n2c(C(=O)NC3CCCC3)nnc12,test_scaffolds
O=C(NC1CCCC1)c1ccnn1Cc1ccccc1,test_scaffolds
O=C(NC1CCCC1)c1ncc(-c2ccccn2)o1,test_scaffolds
O=C(NC1CCCC1)c1nc2cc(Cl)ccc2o1,test_scaffolds
COc1ccc2oc(C(=O)NC3CCCC3)nc2c1,test_scaffolds
O=C(NC1CCCC1)c1nc2ccc(Cl)cc2o1,test_scaffolds
COC(=O)c1ccc2oc(C(=O)NC3CCCC3)nc2c1,test_scaffolds
CN(C)c1ccc2oc(C(=O)NC3CCCC3)nc2c1,test_scaffolds
CN(C)c1ccc2nc(C(=O)NC3CCCC3)oc2c1,test_scaffolds
CN1CCc2nc(C(=O)NC3CCCCC3)sc2C1,test_scaffolds
O=C(NC1CCCCC1)c1nc2cccnc2s1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)C2CCCN2C(=O)C2CC2)c1,test_scaffolds
O=C(NC1CCCCC1)c1nncn1Cc1ccccc1,test_scaffolds
Cn1c(C(=O)NC2CCCCC2)nnc1-c1ccccc1,test_scaffolds
Cc1ccc(-c2nnc(C(=O)NC3CCCCC3)n2C)cc1,test_scaffolds
Cn1nc2c(c1C(=O)NC1CCCCC1)CCCC2,test_scaffolds
O=C(NC1CCCCC1)c1ncc(-c2ccncc2)o1,test_scaffolds
O=C(Nc1ccccc1)c1cc(-n2ccnc2)ccc1F,test_scaffolds
O=C(Nc1ccccc1)c1cccc(-n2ccnc2)c1F,test_scaffolds
CC(C)(C)c1ncc(C(=O)Nc2ccccc2)cn1,test_scaffolds
O=C(Nc1ccccc1)c1cnc(C(F)(F)F)nc1,test_scaffolds
O=C(Nc1ccccc1)c1nc2c(s1)CCCC2,test_scaffolds
COc1cccc2cc(C(=O)NCCNC(=O)c3cccnc3)oc12,test_scaffolds
O=C(Nc1ccccc1)c1nccn1Cc1ccccc1,test_scaffolds
Cn1ncc2ccc(F)c(C(=O)Nc3ccccc3)c21,test_scaffolds
O=C(Nc1ccccc1)c1ccnn1Cc1ccccc1,test_scaffolds
O=C(Nc1ccccc1)c1ncc(-c2cccc(F)c2)o1,test_scaffolds
CN(C)c1ncc(C(=O)Nc2cccc(C#N)c2)cn1,test_scaffolds
COc1ncc(C(=O)Nc2cccc(C#N)c2)cn1,test_scaffolds
CC(C)(C)c1ncc(C(=O)Nc2cccc(C#N)c2)cn1,test_scaffolds
N#Cc1cccc(NC(=O)c2cnc(C(F)(F)F)nc2)c1,test_scaffolds
N#Cc1cccc(NC(=O)c2nc3c(s2)CCCC3)c1,test_scaffolds
Cn1ncc2ccc(F)c(C(=O)Nc3cccc(C#N)c3)c21,test_scaffolds
N#Cc1cccc(NC(=O)c2ccnn2C2CC2)c1,test_scaffolds
N#Cc1cccc(NC(=O)c2ncc(-c3ccccc3)o2)c1,test_scaffolds
O=C(Nc1ccccc1F)c1cc(-n2ccnc2)ccc1F,test_scaffolds
O=C(Nc1ccccc1F)c1cccc(-n2ccnc2)c1F,test_scaffolds
CN(C)c1ncc(C(=O)Nc2ccccc2F)cn1,test_scaffolds
CC(C)(C)c1ncc(C(=O)Nc2ccccc2F)cn1,test_scaffolds
O=C(Nc1ccccc1F)c1cnc(C(F)(F)F)nc1,test_scaffolds
O=C(Nc1ccccc1F)c1nc2c(s1)CCCC2,test_scaffolds
O=C(Nc1ccccc1F)c1nccn1Cc1ccccc1,test_scaffolds
Cn1ncc2ccc(F)c(C(=O)Nc3ccccc3F)c21,test_scaffolds
O=C(Nc1ccccc1F)c1ccnn1Cc1ccccc1,test_scaffolds
O=C(Nc1cccc(F)c1)c1cc(-n2ccnc2)ccc1F,test_scaffolds
O=C(Nc1cccc(F)c1)c1cccc(-n2ccnc2)c1F,test_scaffolds
CC(C)(C)c1ncc(C(=O)Nc2cccc(F)c2)cn1,test_scaffolds
O=C(Nc1cccc(F)c1)c1cnc(C(F)(F)F)nc1,test_scaffolds
O=C(Nc1cccc(F)c1)c1nc2c(s1)CCCC2,test_scaffolds
O=C(Nc1cccc(F)c1)c1nccn1Cc1ccccc1,test_scaffolds
Cn1ncc2ccc(F)c(C(=O)Nc3cccc(F)c3)c21,test_scaffolds
O=C(Nc1cccc(F)c1)c1ccnn1Cc1ccccc1,test_scaffolds
NS(=O)(=O)c1ccc(N2CCN(C(=O)C3CC=CCC3)CC2)cc1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1cc(-n2ccnc2)ccc1F,test_scaffolds
O=C(Nc1ccc(F)cc1)c1cccc(-n2ccnc2)c1F,test_scaffolds
CN(C)c1ncc(C(=O)Nc2ccc(F)cc2)cn1,test_scaffolds
CC(C)(C)c1ncc(C(=O)Nc2ccc(F)cc2)cn1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1cnc(C(F)(F)F)nc1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1nc2c(s1)CCCC2,test_scaffolds
O=C(Nc1ccc(F)cc1)c1nccn1Cc1ccccc1,test_scaffolds
Cn1ncc2ccc(F)c(C(=O)Nc3ccc(F)cc3)c21,test_scaffolds
O=C(Nc1ccc(F)cc1)c1ccnn1Cc1ccccc1,test_scaffolds
COc1ccc2[nH]cc(CC(=O)NCc3nc4ccccc4[nH]3)c2c1,test_scaffolds
O=C(Nc1ccc(C(F)(F)F)cc1)c1cncnc1,test_scaffolds
COc1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)cn1,test_scaffolds
O=C(Nc1ccc(C(F)(F)F)cc1)c1ccnn1C1CC1,test_scaffolds
O=C(Nc1ccccc1C(F)(F)F)c1cncnc1,test_scaffolds
COc1ncc(C(=O)Nc2ccccc2C(F)(F)F)cn1,test_scaffolds
O=C(Nc1ccccc1C(F)(F)F)c1ccnn1C1CC1,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)c1)c1cncnc1,test_scaffolds
COc1ncc(C(=O)Nc2cccc(C(F)(F)F)c2)cn1,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)c1)c1ccnn1C1CC1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(C(C)(C)C)nc2)cc1C,test_scaffolds
Cc1ccc(NC(=O)c2cnc(C(F)(F)F)nc2)cc1C,test_scaffolds
Cc1ccc(NC(=O)c2c(F)ccc3cnn(C)c23)cc1C,test_scaffolds
Cc1ccc(NC(=O)c2ccnn2C2CC2)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cnc(C(C)(C)C)nc2)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cnc(C(F)(F)F)nc2)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2c(F)ccc3cnn(C)c23)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2ccnn2C2CC2)c1,test_scaffolds
Cc1cc(C)c(NC(=O)c2cnc3ccccc3c2)c(C)c1,test_scaffolds
Cc1cc(C)c(NC(=O)c2cnc(N(C)C)nc2)c(C)c1,test_scaffolds
COc1ncc(C(=O)Nc2c(C)cc(C)cc2C)cn1,test_scaffolds
Cc1cc(C)c(NC(=O)c2cnc(C(C)(C)C)nc2)c(C)c1,test_scaffolds
Cc1cc(C)c(NC(=O)c2ccnn2C2CC2)c(C)c1,test_scaffolds
Cc1nc(CN2CCc3c(cccc3N3CCOC3=O)C2)oc1C,test_scaffolds
CC(C)(C(=O)C(C#N)c1ccc(C(F)(F)F)cn1)c1ccccc1,test_scaffolds
COC(C(=O)C(C#N)c1ccc(C(F)(F)F)cn1)c1ccccc1,test_scaffolds
Cc1n[nH]c(C)c1CCC(=O)N1CC2CC(C1)C1CCCC(=O)N1C2,test_scaffolds
Cc1ccc(Cl)c(OC(=O)Cc2c(C)nc(C)[nH]c2=O)c1,test_scaffolds
Cn1c(-c2ccc(-n3cncn3)cc2)nc2cc(F)ccc21,test_scaffolds
Cn1c(-c2ccc(-n3cncn3)cc2)nc2cc(Cl)ccc21,test_scaffolds
CCCn1c(-c2ccccn2)nc2c(F)cccc21,test_scaffolds
CSc1ccc(OC(=O)CCC(=O)Nc2nccs2)cc1,test_scaffolds
O=C(CCc1ccc(F)c(F)c1)Oc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Oc1cccc(N2CCCC2=O)c1)c1ccn(-c2ccccc2)n1,test_scaffolds
CC(C)c1nc(CC(=O)Oc2cccc(N3CCCC3=O)c2)cs1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)c2ccc[nH]2)c1,test_scaffolds
Cc1cc(C(=O)NCCNC(=O)c2cccnc2)c(C)n1C(C)C,test_scaffolds
CCn1c(C)cc(C(=O)NCCNC(=O)c2cccnc2)c1C,test_scaffolds
Cc1csc(=NS(=O)(=O)c2ccc(C)c(F)c2)[nH]1,test_scaffolds
Cc1ccc(F)c(S(=O)(=O)N=c2[nH]c(C)cs2)c1,test_scaffolds
Cc1c(Cl)cccc1S(=O)(=O)N(Cc1ccncc1)C1CC1,test_scaffolds
Cc1ccc(F)c(S(=O)(=O)N=c2[nH]cc(C)s2)c1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2ccc(C)c(F)c2)s1,test_scaffolds
NS(=O)(=O)NCc1ccc(COCc2ccccc2)cc1,test_scaffolds
NS(=O)(=O)NCc1cccc(COCc2ccccc2)c1,test_scaffolds
CCOC(=O)C(O)(c1ccc(O)c2ncccc12)C(F)(F)F,test_scaffolds
CCOC(=O)C(O)(c1ccc2ccccc2n1)C(F)(F)F,test_scaffolds
CCOC(=O)C(O)(c1cnc2ccccc2c1)C(F)(F)F,test_scaffolds
CCOC(=O)C(O)(c1ccc2ncccc2c1)C(F)(F)F,test_scaffolds
CCOC(=O)C(O)(c1cccc2cccnc12)C(F)(F)F,test_scaffolds
O=C(c1cccc2[nH]c(-c3ccncc3)nc12)C1CC1,test_scaffolds
Cn1c(-c2ccncc2)nc2c(C(=O)C3CC3)cccc21,test_scaffolds
CCOC(=O)c1cccc2ncn(-c3ccccc3)c12,test_scaffolds
COc1cc2ncn(-c3ccccc3N)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)ncn2-c1ccccc1N,test_scaffolds
CCOC(=O)c1cccc2ncn(-c3ccccc3N)c12,test_scaffolds
Nc1ccccc1-n1cnc2cc(C(F)(F)F)ccc21,test_scaffolds
COc1cc2ncn(-c3cccc(N)c3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)ncn2-c1cccc(N)c1,test_scaffolds
CCOC(=O)c1cccc2ncn(-c3cccc(N)c3)c12,test_scaffolds
Nc1cccc(-n2cnc3cc(C(F)(F)F)ccc32)c1,test_scaffolds
COc1cc2ncn(-c3ccccc3F)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)ncn2-c1ccccc1F,test_scaffolds
CCOC(=O)c1cccc2ncn(-c3ccccc3F)c12,test_scaffolds
COc1cc2ncn(-c3ccc(F)cc3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)ncn2-c1ccc(F)cc1,test_scaffolds
CCOC(=O)c1cccc2ncn(-c3ccc(F)cc3)c12,test_scaffolds
COc1cc2ncn(-c3cccc(F)c3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)ncn2-c1cccc(F)c1,test_scaffolds
CCOC(=O)c1cccc2ncn(-c3cccc(F)c3)c12,test_scaffolds
COc1cc2ncn(-c3cccc(C#N)c3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)ncn2-c1cccc(C#N)c1,test_scaffolds
CCOC(=O)c1cccc2ncn(-c3cccc(C#N)c3)c12,test_scaffolds
N#Cc1cccc(-n2cnc3ccc(F)c(F)c32)c1,test_scaffolds
COc1cc2ncn(-c3ccc(C#N)cc3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)ncn2-c1ccc(C#N)cc1,test_scaffolds
CCOC(=O)c1cccc2ncn(-c3ccc(C#N)cc3)c12,test_scaffolds
N#Cc1ccc(-n2cnc3cc(C(F)(F)F)ccc32)cc1,test_scaffolds
N#Cc1ccc(-n2cnc3ccc(F)c(F)c32)cc1,test_scaffolds
COc1ccc2[nH]cc(CC(=O)Nc3ccnc(C)c3)c2c1,test_scaffolds
Cc1cc(NC(=O)Cc2csc(C(C)C)n2)ccn1,test_scaffolds
Cc1cc(NC(=O)c2cc3cccc(Br)c3o2)ccn1,test_scaffolds
Oc1ccc2c(c1)ncn2-c1cccc(C(F)(F)F)c1,test_scaffolds
COc1cc2ncn(-c3cccc(C(F)(F)F)c3)c2cc1OC,test_scaffolds
Oc1ccc2c(c1)ncn2-c1ccc(C(F)(F)F)cc1,test_scaffolds
COc1cc2ncn(-c3ccc(C(F)(F)F)cc3)c2cc1OC,test_scaffolds
COC(=O)Cc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
COC(=O)Cc1ccc(-n2cnc3cc(OC)ccc32)cc1,test_scaffolds
COC(=O)Cc1ccc(-n2cnc3cc(O)ccc32)cc1,test_scaffolds
COC(=O)Cc1ccc(-n2cnc3cc(OC)c(OC)cc32)cc1,test_scaffolds
COC(=O)Cc1ccc(-n2cnc3cc(C(=O)OC)ccc32)cc1,test_scaffolds
CCOC(=O)c1cccc2ncn(-c3ccc(CC(=O)OC)cc3)c12,test_scaffolds
COC(=O)Cc1ccc(-n2cnc3cc(N)ccc32)cc1,test_scaffolds
COC(=O)Cc1ccc(-n2cnc3ccc(F)c(F)c32)cc1,test_scaffolds
COC(=O)Cc1ccc(-n2cnc3cccc(F)c32)cc1,test_scaffolds
COC(=O)Cc1ccc(-n2cnc3ccc(F)cc32)cc1,test_scaffolds
COC(=O)Cc1ccc(-n2cnc3cc(F)ccc32)cc1,test_scaffolds
COc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1S(N)(=O)=O,test_scaffolds
Cc1nc2ccc(NC(=O)C(C)OCC(F)(F)F)cc2o1,test_scaffolds
O=C(Nc1ccc(NC(=O)C2CCCO2)cc1)c1ccc2cc[nH]c2c1,test_scaffolds
Cc1ccc(C)n1-c1sccc1C(=O)NCCCC(N)=O,test_scaffolds
O=C(NCCNC(=O)c1ccc[nH]1)c1cccnc1,test_scaffolds
COc1ccc2nc(NC(=O)N3CCOC(C)(C)C3)sc2c1,test_scaffolds
COc1ccc2nc(NC(=O)NCCC(=O)N3CCCC3)sc2c1,test_scaffolds
COc1cc2cnn(Cc3cccnc3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(cnn2Cc2cccnc2)c1,test_scaffolds
CCOC(=O)c1cccc2cnn(Cc3cccnc3)c12,test_scaffolds
COc1ccc2c(cnn2Cc2cccnc2N)c1,test_scaffolds
COc1cc2cnn(Cc3cccnc3N)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(cnn2Cc2cccnc2N)c1,test_scaffolds
CCOC(=O)c1cccc2cnn(Cc3cccnc3N)c12,test_scaffolds
COc1ccc2c(cnn2Cc2ccc(N)nc2)c1,test_scaffolds
COc1cc2cnn(Cc3ccc(N)nc3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(cnn2Cc2ccc(N)nc2)c1,test_scaffolds
CCOC(=O)c1cccc2cnn(Cc3ccc(N)nc3)c12,test_scaffolds
COC(=O)c1ccc2c(c1)nc(N)n2-c1ccccc1,test_scaffolds
CCOC(=O)c1cccc2nc(N)n(-c3ccccc3)c12,test_scaffolds
Nc1nc2cc(C(F)(F)F)ccc2n1-c1ccccc1,test_scaffolds
COC(=O)c1ccc2c(c1)nc(N)n2-c1ccccc1N,test_scaffolds
CCOC(=O)c1cccc2nc(N)n(-c3ccccc3N)c12,test_scaffolds
Nc1ccccc1-n1c(N)nc2cc(C(F)(F)F)ccc21,test_scaffolds
Nc1ccccc1-n1c(N)nc2ccc(F)c(F)c21,test_scaffolds
COC(=O)c1ccc2c(c1)nc(N)n2-c1cccc(N)c1,test_scaffolds
CCOC(=O)c1cccc2nc(N)n(-c3cccc(N)c3)c12,test_scaffolds
Nc1cccc(-n2c(N)nc3cc(C(F)(F)F)ccc32)c1,test_scaffolds
Nc1cccc(-n2c(N)nc3ccc(F)c(F)c32)c1,test_scaffolds
COC(=O)c1ccc2c(c1)nc(N)n2-c1ccccc1F,test_scaffolds
CCOC(=O)c1cccc2nc(N)n(-c3ccccc3F)c12,test_scaffolds
COC(=O)c1ccc2c(c1)nc(N)n2-c1ccc(F)cc1,test_scaffolds
CCOC(=O)c1cccc2nc(N)n(-c3ccc(F)cc3)c12,test_scaffolds
COC(=O)c1ccc2c(c1)nc(N)n2-c1cccc(F)c1,test_scaffolds
CCOC(=O)c1cccc2nc(N)n(-c3cccc(F)c3)c12,test_scaffolds
COC(=O)c1ccc2c(c1)nc(N)n2-c1cccc(C#N)c1,test_scaffolds
N#Cc1cccc(-n2c(N)nc3cccc(F)c32)c1,test_scaffolds
COC(=O)c1ccc2c(c1)nc(N)n2-c1ccc(C#N)cc1,test_scaffolds
N#Cc1ccc(-n2c(N)nc3cccc(F)c32)cc1,test_scaffolds
COC(=O)Cc1ccc(-n2c(N)nc3cccc(F)c32)cc1,test_scaffolds
COC(=O)Cc1ccc(-n2c(N)nc3ccc(F)cc32)cc1,test_scaffolds
COC(=O)Cc1ccc(-n2c(N)nc3cc(F)ccc32)cc1,test_scaffolds
Cc1cccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)c1C,test_scaffolds
CCOc1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)N(CCO)C2CC2)c(C)c1,test_scaffolds
CCCn1nnnc1CN1CCN(C(CC)CO)CC1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Nc2cccc(F)c2)CC1,test_scaffolds
CCc1cccc(C)c1NC(=O)N1CCN(c2ncccc2C#N)CC1,test_scaffolds
CSc1cccc(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
CCOC(=O)c1cnc(N2CCN(CCc3ccncc3)CC2)s1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)N(CCO)C1CC1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
NC(=O)c1cccc(CNC(=O)Nc2ccc(-c3ccccc3)cc2)c1,test_scaffolds
CN(C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)C1CCCCC1,test_scaffolds
CC(C)c1ccccc1NC(=O)N1CCN(c2ncccc2C#N)CC1,test_scaffolds
CCOC(=O)c1cccc2nc(C)n(-c3ccccc3)c12,test_scaffolds
COc1ccc2c(c1)nc(C)n2-c1ccccc1N,test_scaffolds
COc1cc2nc(C)n(-c3ccccc3N)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1N,test_scaffolds
CCOC(=O)c1cccc2nc(C)n(-c3ccccc3N)c12,test_scaffolds
Cc1nc2cc(C(F)(F)F)ccc2n1-c1ccccc1N,test_scaffolds
Cc1nc2ccc(F)c(F)c2n1-c1ccccc1N,test_scaffolds
COc1ccc2c(c1)nc(C)n2-c1cccc(N)c1,test_scaffolds
COc1cc2nc(C)n(-c3cccc(N)c3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(N)c1,test_scaffolds
CCOC(=O)c1cccc2nc(C)n(-c3cccc(N)c3)c12,test_scaffolds
Cc1nc2cc(C(F)(F)F)ccc2n1-c1cccc(N)c1,test_scaffolds
Cc1nc2ccc(F)c(F)c2n1-c1cccc(N)c1,test_scaffolds
COc1ccc2c(c1)nc(C)n2-c1ccccc1F,test_scaffolds
COc1cc2nc(C)n(-c3ccccc3F)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1F,test_scaffolds
CCOC(=O)c1cccc2nc(C)n(-c3ccccc3F)c12,test_scaffolds
Cc1nc2ccc(F)c(F)c2n1-c1ccccc1F,test_scaffolds
COc1ccc2c(c1)nc(C)n2-c1ccc(F)cc1,test_scaffolds
COc1cc2nc(C)n(-c3ccc(F)cc3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(C)n2-c1ccc(F)cc1,test_scaffolds
CCOC(=O)c1cccc2nc(C)n(-c3ccc(F)cc3)c12,test_scaffolds
Cc1nc2ccc(F)c(F)c2n1-c1ccc(F)cc1,test_scaffolds
COc1ccc2c(c1)nc(C)n2-c1cccc(F)c1,test_scaffolds
COc1cc2nc(C)n(-c3cccc(F)c3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(F)c1,test_scaffolds
CCOC(=O)c1cccc2nc(C)n(-c3cccc(F)c3)c12,test_scaffolds
Cc1nc2ccc(F)c(F)c2n1-c1cccc(F)c1,test_scaffolds
COc1ccc2c(c1)nc(C)n2-c1cccc(C#N)c1,test_scaffolds
COc1cc2nc(C)n(-c3cccc(C#N)c3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(C)n2-c1cccc(C#N)c1,test_scaffolds
Cc1nc2ccc(F)c(F)c2n1-c1cccc(C#N)c1,test_scaffolds
Cc1nc2cccc(F)c2n1-c1cccc(C#N)c1,test_scaffolds
Cc1nc2ccc(F)cc2n1-c1cccc(C#N)c1,test_scaffolds
Cc1nc2cc(F)ccc2n1-c1cccc(C#N)c1,test_scaffolds
COc1ccc2c(c1)nc(C)n2-c1ccc(C#N)cc1,test_scaffolds
COc1cc2nc(C)n(-c3ccc(C#N)cc3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(C)n2-c1ccc(C#N)cc1,test_scaffolds
Cc1nc2ccc(F)c(F)c2n1-c1ccc(C#N)cc1,test_scaffolds
Cc1nc2cccc(F)c2n1-c1ccc(C#N)cc1,test_scaffolds
Cc1nc2ccc(F)cc2n1-c1ccc(C#N)cc1,test_scaffolds
Cc1nc2cc(F)ccc2n1-c1ccc(C#N)cc1,test_scaffolds
Cc1nc2cc(O)ccc2n1-c1cccc(C(F)(F)F)c1,test_scaffolds
Cc1nc2cc(O)ccc2n1-c1ccc(C(F)(F)F)cc1,test_scaffolds
COC(=O)Cc1ccc(-n2c(C)nc3ccccc32)cc1,test_scaffolds
COC(=O)Cc1ccc(-n2c(C)nc3cc(O)ccc32)cc1,test_scaffolds
COC(=O)Cc1ccc(-n2c(C)nc3cc(N)ccc32)cc1,test_scaffolds
COC(=O)Cc1ccc(-n2c(C)nc3cccc(F)c32)cc1,test_scaffolds
COC(=O)Cc1ccc(-n2c(C)nc3ccc(F)cc32)cc1,test_scaffolds
COC(=O)Cc1ccc(-n2c(C)nc3cc(F)ccc32)cc1,test_scaffolds
COc1ccc2c(c1)nc(CC#N)n2-c1ccccc1,test_scaffolds
COc1cc2nc(CC#N)n(-c3ccccc3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(CC#N)n2-c1ccccc1,test_scaffolds
N#CCc1nc2ccc(F)c(F)c2n1-c1ccccc1,test_scaffolds
N#CCc1nc2cccc(F)c2n1-c1ccccc1,test_scaffolds
N#CCc1nc2ccc(F)cc2n1-c1ccccc1,test_scaffolds
N#CCc1nc2cc(F)ccc2n1-c1ccccc1,test_scaffolds
COc1ccc2c(c1)nc(CC#N)n2-c1ccccc1N,test_scaffolds
N#CCc1nc2cc(N)ccc2n1-c1ccccc1N,test_scaffolds
N#CCc1nc2ccc(F)c(F)c2n1-c1ccccc1N,test_scaffolds
N#CCc1nc2cccc(F)c2n1-c1ccccc1N,test_scaffolds
N#CCc1nc2ccc(F)cc2n1-c1ccccc1N,test_scaffolds
N#CCc1nc2cc(F)ccc2n1-c1ccccc1N,test_scaffolds
COc1ccc2c(c1)nc(CC#N)n2-c1cccc(N)c1,test_scaffolds
N#CCc1nc2cc(N)ccc2n1-c1cccc(N)c1,test_scaffolds
N#CCc1nc2ccc(F)c(F)c2n1-c1cccc(N)c1,test_scaffolds
N#CCc1nc2cccc(F)c2n1-c1cccc(N)c1,test_scaffolds
N#CCc1nc2ccc(F)cc2n1-c1cccc(N)c1,test_scaffolds
N#CCc1nc2cc(F)ccc2n1-c1cccc(N)c1,test_scaffolds
N#CCc1nc2ccccc2n1-c1ccccc1F,test_scaffolds
COc1ccc2c(c1)nc(CC#N)n2-c1ccccc1F,test_scaffolds
N#CCc1nc2cc(N)ccc2n1-c1ccccc1F,test_scaffolds
N#CCc1nc2ccc(F)c(F)c2n1-c1ccccc1F,test_scaffolds
N#CCc1nc2cccc(F)c2n1-c1ccccc1F,test_scaffolds
N#CCc1nc2ccc(F)cc2n1-c1ccccc1F,test_scaffolds
N#CCc1nc2cc(F)ccc2n1-c1ccccc1F,test_scaffolds
N#CCc1nc2ccccc2n1-c1ccc(F)cc1,test_scaffolds
COc1ccc2c(c1)nc(CC#N)n2-c1ccc(F)cc1,test_scaffolds
N#CCc1nc2cc(N)ccc2n1-c1ccc(F)cc1,test_scaffolds
N#CCc1nc2ccc(F)c(F)c2n1-c1ccc(F)cc1,test_scaffolds
N#CCc1nc2cccc(F)c2n1-c1ccc(F)cc1,test_scaffolds
N#CCc1nc2ccc(F)cc2n1-c1ccc(F)cc1,test_scaffolds
N#CCc1nc2cc(F)ccc2n1-c1ccc(F)cc1,test_scaffolds
N#CCc1nc2ccccc2n1-c1cccc(F)c1,test_scaffolds
COc1ccc2c(c1)nc(CC#N)n2-c1cccc(F)c1,test_scaffolds
N#CCc1nc2cc(N)ccc2n1-c1cccc(F)c1,test_scaffolds
N#CCc1nc2ccc(F)c(F)c2n1-c1cccc(F)c1,test_scaffolds
N#CCc1nc2cccc(F)c2n1-c1cccc(F)c1,test_scaffolds
N#CCc1nc2ccc(F)cc2n1-c1cccc(F)c1,test_scaffolds
N#CCc1nc2cc(F)ccc2n1-c1cccc(F)c1,test_scaffolds
N#CCc1nc2ccccc2n1-c1cccc(C#N)c1,test_scaffolds
COc1ccc2c(c1)nc(CC#N)n2-c1cccc(C#N)c1,test_scaffolds
N#CCc1nc2cc(N)ccc2n1-c1cccc(C#N)c1,test_scaffolds
N#CCc1nc2ccc(F)c(F)c2n1-c1cccc(C#N)c1,test_scaffolds
N#CCc1nc2cccc(F)c2n1-c1cccc(C#N)c1,test_scaffolds
N#CCc1nc2ccc(F)cc2n1-c1cccc(C#N)c1,test_scaffolds
N#CCc1nc2cc(F)ccc2n1-c1cccc(C#N)c1,test_scaffolds
COc1ccc2c(c1)nc(CC#N)n2-c1ccc(C#N)cc1,test_scaffolds
N#CCc1nc2cc(N)ccc2n1-c1ccc(C#N)cc1,test_scaffolds
N#CCc1nc2ccc(F)c(F)c2n1-c1ccc(C#N)cc1,test_scaffolds
N#CCc1nc2cccc(F)c2n1-c1ccc(C#N)cc1,test_scaffolds
N#CCc1nc2ccc(F)cc2n1-c1ccc(C#N)cc1,test_scaffolds
N#CCc1nc2cc(F)ccc2n1-c1ccc(C#N)cc1,test_scaffolds
Cn1ccnc1Cn1c(C2CC2)nc2cccnc21,test_scaffolds
CC(C)c1nc2cc(O)ccc2n1-c1ccccc1N,test_scaffolds
CC(C)c1nc2cc(N)ccc2n1-c1ccccc1N,test_scaffolds
CC(C)c1nc2ccccc2n1-c1cccc(N)c1,test_scaffolds
COc1ccc2c(c1)nc(C(C)C)n2-c1cccc(N)c1,test_scaffolds
CC(C)c1nc2cc(O)ccc2n1-c1cccc(N)c1,test_scaffolds
CC(C)c1nc2cc(N)ccc2n1-c1cccc(N)c1,test_scaffolds
CC(C)c1nc2ccc(F)c(F)c2n1-c1cccc(N)c1,test_scaffolds
CC(C)c1nc2cccc(F)c2n1-c1cccc(N)c1,test_scaffolds
CC(C)c1nc2ccc(F)cc2n1-c1cccc(N)c1,test_scaffolds
CC(C)c1nc2cc(F)ccc2n1-c1cccc(N)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)NC2CCSc3c(F)cccc32)c1,test_scaffolds
CCOc1ncccc1CNC(=O)Nc1nc(C)cs1,test_scaffolds
Cc1csc(NC(=O)N2CCC(c3c[nH]c4ccccc34)CC2)n1,test_scaffolds
CC(C)CN(C(=O)Nc1c(F)cccc1F)C1CC1,test_scaffolds
O=C(Nc1c(F)cccc1F)N(CCO)C1CC1,test_scaffolds
COc1ccc(C)cc1CCNC(=O)Nc1ccc(OC)c(OC)c1,test_scaffolds
COc1ccc(NC(=O)N(CCO)C2CC2)cc1OC,test_scaffolds
COc1ccc(NC(=O)N(Cc2ccc(F)cc2)C2CC2)cc1OC,test_scaffolds
COc1ccc(NC(=O)N(Cc2ccccc2F)C2CC2)cc1OC,test_scaffolds
COc1ccc(NC(=O)N(C)C2CCCCC2)cc1OC,test_scaffolds
COc1cc(NC(=O)NCCOc2cccc(F)c2)cc(OC)c1,test_scaffolds
COc1cc(NC(=O)N(CCO)C2CC2)cc(OC)c1,test_scaffolds
COc1cc(NC(=O)N(Cc2ccccc2)C2CC2)cc(OC)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)N2CCN(c3ncccc3C#N)CC2)c1,test_scaffolds
CCc1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)N(CCO)C1CC1,test_scaffolds
O=C(Nc1ccccc1N1CCCCC1)N(CCO)C1CC1,test_scaffolds
Cc1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)c(F)c1,test_scaffolds
CNC(=O)C1CCN(C(=O)Nc2ccccc2-c2ccccc2)CC1,test_scaffolds
N#Cc1cccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)c1,test_scaffolds
COc1ccc(NC(=O)N(Cc2ccccc2)C2CC2)c(OC)c1,test_scaffolds
COc1ccc(NC(=O)N(C)CCOc2ccccc2)c(OC)c1,test_scaffolds
CCc1cccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)c1,test_scaffolds
CCc1nnc(NC(=O)NCCN2CCOCC2)s1,test_scaffolds
CCCc1cc(C(=O)N2CC3CC(C2)C2CCCC(=O)N2C3)ccn1,test_scaffolds
Cc1cccc(C)c1NC(=O)N(Cc1ccccc1)C1CC1,test_scaffolds
Cc1cccc(C)c1NC(=O)N1CCN(c2ncccc2C#N)CC1,test_scaffolds
Cc1cccc(C)c1NC(=O)N(Cc1ccc(F)cc1)C1CC1,test_scaffolds
O=C(Nc1ccccc1OC(F)F)N(CCO)C1CC1,test_scaffolds
O=C(Nc1ccc(OC(F)F)c(Cl)c1)N(CCO)C1CC1,test_scaffolds
CC(C)Cc1nnc(NC(=O)NCCNC(=O)c2cccnc2)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)NCCN2CCOCC2)s1,test_scaffolds
Cc1nc2ccc(NC(=O)N(Cc3cccs3)C3CC3)cc2s1,test_scaffolds
CCCCc1nnc(NC(=O)NCCN2CCOCC2)s1,test_scaffolds
Cc1cnc(C(=O)N2CC3CC(C2)C2CCCC(=O)N2C3)cn1,test_scaffolds
O=C(c1cnc2cccnn12)N1CC2CC(C1)C1CCCC(=O)N1C2,test_scaffolds
O=C(c1cc2ccccc2[nH]1)N1CC2CC(C1)C1CCCC(=O)N1C2,test_scaffolds
O=C1CCCC2C3CC(CN(c4ncnc5[nH]ccc45)C3)CN12,test_scaffolds
O=C(Nc1ccc2c(c1)CCC2)N1CCCN(CC(F)(F)F)CC1,test_scaffolds
CC1CCCC(NC(=O)Nc2nc(-c3cccnc3)cs2)C1,test_scaffolds
CCC(CC)N(C)C(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CC(C)CCCNC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CCNC(=O)CNC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
C#CCNC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
O=C(CCc1cccnc1)N1CC2CC(C1)C1CCCC(=O)N1C2,test_scaffolds
COc1ccc2c(c1)nc(CCO)n2-c1ccccc1,test_scaffolds
OCCc1nc2cc(O)ccc2n1-c1ccccc1,test_scaffolds
COc1cc2nc(CCO)n(-c3ccccc3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(CCO)n2-c1ccccc1,test_scaffolds
Nc1ccc2c(c1)nc(CCO)n2-c1ccccc1,test_scaffolds
OCCc1nc2ccc(F)c(F)c2n1-c1ccccc1,test_scaffolds
OCCc1nc2cccc(F)c2n1-c1ccccc1,test_scaffolds
OCCc1nc2ccc(F)cc2n1-c1ccccc1,test_scaffolds
OCCc1nc2cc(F)ccc2n1-c1ccccc1,test_scaffolds
CSc1ncccc1C(=O)NCC(O)C1CCCCC1,test_scaffolds
Nc1ccccc1-n1c(CCO)nc2ccccc21,test_scaffolds
COc1ccc2c(c1)nc(CCO)n2-c1ccccc1N,test_scaffolds
Nc1ccccc1-n1c(CCO)nc2cc(O)ccc21,test_scaffolds
Nc1ccc2c(c1)nc(CCO)n2-c1ccccc1N,test_scaffolds
Nc1ccccc1-n1c(CCO)nc2ccc(F)c(F)c21,test_scaffolds
Nc1ccccc1-n1c(CCO)nc2cccc(F)c21,test_scaffolds
Nc1ccccc1-n1c(CCO)nc2ccc(F)cc21,test_scaffolds
Nc1ccccc1-n1c(CCO)nc2cc(F)ccc21,test_scaffolds
Nc1cccc(-n2c(CCO)nc3ccccc32)c1,test_scaffolds
COc1ccc2c(c1)nc(CCO)n2-c1cccc(N)c1,test_scaffolds
Nc1cccc(-n2c(CCO)nc3cc(O)ccc32)c1,test_scaffolds
Nc1cccc(-n2c(CCO)nc3cc(N)ccc32)c1,test_scaffolds
Nc1cccc(-n2c(CCO)nc3ccc(F)c(F)c32)c1,test_scaffolds
Nc1cccc(-n2c(CCO)nc3cccc(F)c32)c1,test_scaffolds
Nc1cccc(-n2c(CCO)nc3ccc(F)cc32)c1,test_scaffolds
Nc1cccc(-n2c(CCO)nc3cc(F)ccc32)c1,test_scaffolds
OCCc1nc2ccccc2n1-c1ccccc1F,test_scaffolds
COc1ccc2c(c1)nc(CCO)n2-c1ccccc1F,test_scaffolds
OCCc1nc2cc(O)ccc2n1-c1ccccc1F,test_scaffolds
Nc1ccc2c(c1)nc(CCO)n2-c1ccccc1F,test_scaffolds
OCCc1nc2ccc(F)c(F)c2n1-c1ccccc1F,test_scaffolds
OCCc1nc2cccc(F)c2n1-c1ccccc1F,test_scaffolds
OCCc1nc2ccc(F)cc2n1-c1ccccc1F,test_scaffolds
OCCc1nc2cc(F)ccc2n1-c1ccccc1F,test_scaffolds
OCCc1nc2ccccc2n1-c1ccc(F)cc1,test_scaffolds
COc1ccc2c(c1)nc(CCO)n2-c1ccc(F)cc1,test_scaffolds
OCCc1nc2cc(O)ccc2n1-c1ccc(F)cc1,test_scaffolds
Nc1ccc2c(c1)nc(CCO)n2-c1ccc(F)cc1,test_scaffolds
OCCc1nc2ccc(F)c(F)c2n1-c1ccc(F)cc1,test_scaffolds
OCCc1nc2cccc(F)c2n1-c1ccc(F)cc1,test_scaffolds
OCCc1nc2ccc(F)cc2n1-c1ccc(F)cc1,test_scaffolds
OCCc1nc2cc(F)ccc2n1-c1ccc(F)cc1,test_scaffolds
OCCc1nc2ccccc2n1-c1cccc(F)c1,test_scaffolds
COc1ccc2c(c1)nc(CCO)n2-c1cccc(F)c1,test_scaffolds
OCCc1nc2cc(O)ccc2n1-c1cccc(F)c1,test_scaffolds
Nc1ccc2c(c1)nc(CCO)n2-c1cccc(F)c1,test_scaffolds
OCCc1nc2ccc(F)c(F)c2n1-c1cccc(F)c1,test_scaffolds
OCCc1nc2cccc(F)c2n1-c1cccc(F)c1,test_scaffolds
OCCc1nc2ccc(F)cc2n1-c1cccc(F)c1,test_scaffolds
OCCc1nc2cc(F)ccc2n1-c1cccc(F)c1,test_scaffolds
N#Cc1cccc(-n2c(CCO)nc3ccccc32)c1,test_scaffolds
COc1ccc2c(c1)nc(CCO)n2-c1cccc(C#N)c1,test_scaffolds
N#Cc1cccc(-n2c(CCO)nc3cc(N)ccc32)c1,test_scaffolds
N#Cc1cccc(-n2c(CCO)nc3ccc(F)c(F)c32)c1,test_scaffolds
N#Cc1cccc(-n2c(CCO)nc3cccc(F)c32)c1,test_scaffolds
N#Cc1cccc(-n2c(CCO)nc3ccc(F)cc32)c1,test_scaffolds
N#Cc1cccc(-n2c(CCO)nc3cc(F)ccc32)c1,test_scaffolds
N#Cc1ccc(-n2c(CCO)nc3ccccc32)cc1,test_scaffolds
COc1ccc2c(c1)nc(CCO)n2-c1ccc(C#N)cc1,test_scaffolds
N#Cc1ccc(-n2c(CCO)nc3cc(N)ccc32)cc1,test_scaffolds
N#Cc1ccc(-n2c(CCO)nc3ccc(F)c(F)c32)cc1,test_scaffolds
N#Cc1ccc(-n2c(CCO)nc3cccc(F)c32)cc1,test_scaffolds
N#Cc1ccc(-n2c(CCO)nc3ccc(F)cc32)cc1,test_scaffolds
N#Cc1ccc(-n2c(CCO)nc3cc(F)ccc32)cc1,test_scaffolds
CC(C)(C)c1nc2cc(N)ccc2n1-c1ccccc1N,test_scaffolds
CC(C)(C)c1nc2cc(O)ccc2n1-c1cccc(N)c1,test_scaffolds
CC(C)(C)c1nc2cc(N)ccc2n1-c1cccc(N)c1,test_scaffolds
CC(C)(C)c1nc2cc(N)ccc2n1-c1ccc(C#N)cc1,test_scaffolds
Nc1ccccc1-n1c(C(F)(F)F)nc2ccccc21,test_scaffolds
Nc1ccccc1-n1c(C(F)(F)F)nc2cc(O)ccc21,test_scaffolds
Nc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccccc1N,test_scaffolds
Nc1cccc(-n2c(C(F)(F)F)nc3ccccc32)c1,test_scaffolds
Nc1cccc(-n2c(C(F)(F)F)nc3cc(O)ccc32)c1,test_scaffolds
Nc1cccc(-n2c(C(F)(F)F)nc3cc(N)ccc32)c1,test_scaffolds
Nc1cccc(-n2c(C(F)(F)F)nc3cccc(F)c32)c1,test_scaffolds
Nc1cccc(-n2c(C(F)(F)F)nc3ccc(F)cc32)c1,test_scaffolds
Nc1cccc(-n2c(C(F)(F)F)nc3cc(F)ccc32)c1,test_scaffolds
Oc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccc(F)cc1,test_scaffolds
Cc1csc(CN(Cc2noc(C3CC3)n2)CC2CCCO2)n1,test_scaffolds
CN(CC(=O)NCc1cccc2ccccc12)C(=O)c1cccs1,test_scaffolds
Cc1c(C(=O)N(C)C(C)c2ccccc2F)cnn1-c1ccccn1,test_scaffolds
Cc1cc(C(=O)N(C)CCC(C)C)c2ccc(F)cc2n1,test_scaffolds
COC(=O)C(C)(C)NC(=O)c1ccnc2ccccc12,test_scaffolds
COC(=O)C(C)(C)NC(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
CCn1cnnc1CNC(=O)N(C)C1CCCN(c2ccccc2)C1,test_scaffolds
COc1ccc(-c2nc(CNC(=O)c3ncoc3C(C)C)no2)cc1,test_scaffolds
NC(=O)C1c2ccccc2CCN1C(=O)c1cccc(-n2cccn2)c1,test_scaffolds
CS(=O)(=O)NCc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
COC(=O)C(OC(=O)c1cc(C(N)=O)co1)c1cccc(Cl)c1,test_scaffolds
CC(=O)N(C)c1ccccc1NC(=O)C(C)OCC1CCCCO1,test_scaffolds
Cc1csc(CN(C)C(=O)NCCNC(=O)CC2CCCC2)n1,test_scaffolds
CCc1ccc(CCC(=O)N2CCC(=O)Nc3cccnc32)cc1,test_scaffolds
COC(=O)c1ccccc1CN(C)C(=O)Cc1ccc(F)cc1,test_scaffolds
Cc1nc(CN2CCN(C(=O)CSc3ccc(F)cc3)CC2)n[nH]1,test_scaffolds
Cc1nc(CN2CCN(C(=O)C(C(C)C)N3CCCC3=O)CC2)n[nH]1,test_scaffolds
Cc1ncsc1C(=O)N1CCN(Cc2noc(C(C)(C)C)n2)CC1,test_scaffolds
COc1ccccc1CC(=O)NCc1nc2ccccc2n1C(C)C,test_scaffolds
COc1cccc(CC(=O)NCc2nc3ccccc3n2C(C)C)c1,test_scaffolds
O=C(Nc1cccc2[nH]cnc12)c1cnn(-c2ccccc2)c1,test_scaffolds
O=C(Nc1cccc(Cl)c1)N(CCCCO)C1CC1,test_scaffolds
CC(C)n1cnnc1CCNC(=O)NCC1CCCC1,test_scaffolds
O=C(C1CCCO1)N1CCCC1c1nc(-c2ccccc2Cl)c[nH]1,test_scaffolds
CC(=O)c1cccc(NC(=O)NCCc2nc[nH]n2)c1,test_scaffolds
Cc1ccc(F)c(S(=O)(=O)NCCc2nc[nH]n2)c1,test_scaffolds
Cc1noc(C)c1CN(Cc1c(C)noc1C)C(=O)C1CC1C,test_scaffolds
Cc1cn2c(CN(C)S(=O)(=O)c3c[nH]cn3)c(C)nc2s1,test_scaffolds
Cc1csc(-c2cccc(OS(=O)(=O)c3c[nH]cn3)c2)n1,test_scaffolds
CC1CCCN(c2ccccc2OS(=O)(=O)c2c[nH]cn2)C1,test_scaffolds
Cc1nc(C(C)(C)NS(=O)(=O)CCc2ccccc2)sc1C,test_scaffolds
O=C(c1ccccc1-n1cnnn1)N1CCCc2cc(Cl)ccc21,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)OCCn2ncc3ccccc32)c1,test_scaffolds
CCC(NC(=O)NCc1ccccc1OC(C)C)c1nccs1,test_scaffolds
CCC(NC(=O)NC(C)c1ccc(F)c(F)c1)c1nccs1,test_scaffolds
CCC(NC(=O)NCc1cccc(NC(C)=O)c1)c1nccs1,test_scaffolds
COc1nc(C)cc(C)c1CNC(=O)NC(C)Cc1c(C)noc1C,test_scaffolds
O=C(COC(=O)c1cnc(-c2ccoc2)s1)NC1CCCCC1,test_scaffolds
O=C(NC1CCN(c2ccc(Cl)cc2)C1=O)c1c[nH]nn1,test_scaffolds
O=C(NCC(O)c1ccsc1)NC1CCC(C(F)(F)F)CC1,test_scaffolds
Cc1cccc(C)c1NC(=O)Nc1ccc(OC2CCOC2)cc1,test_scaffolds
CN(CC1CCC1)C(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1,test_scaffolds
COc1ccc(CCC(=O)N2CC(C)C(=O)Nc3ccccc32)cc1,test_scaffolds
CC(c1ccc2c(c1)NC(=O)CO2)n1c(=O)[nH]c2ccccc2c1=O,test_scaffolds
O=C(NCc1ccncc1)NC1CCN(c2ccc(Cl)cc2)C1=O,test_scaffolds
CCn1cc(C(=O)Nc2cccc(-n3cnnn3)c2)c(C(C)C)n1,test_scaffolds
CC1CN(C(=O)C(C)OCC(F)(F)F)c2ccccc2NC1=O,test_scaffolds
Cc1nnc(-c2ccc(NC(=O)c3ccccc3OC(F)F)cc2)o1,test_scaffolds
Cc1cc(O)ccc1NC(=O)CCCNC(=O)C1CC1,test_scaffolds
COc1ccc(SCc2cccnc2)cc1OC,test_scaffolds
CN1CCCN(C(=O)c2ccsc2)c2cc(F)ccc21,test_scaffolds
O=C(Cc1cccnc1)Nc1ccc(Cl)cc1C(=O)NCC1CC1,test_scaffolds
O=C(Nc1ccc(Cl)cc1C(=O)NCC1CC1)c1cccnc1,test_scaffolds
COCC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
CCn1cc(C(=O)Nc2ccc(F)cc2OCC2CC2)cn1,test_scaffolds
NC(=O)N1CCC(NC(=O)C2CC2c2c(F)cccc2Cl)CC1,test_scaffolds
CCc1cc(Nc2ccc(C)c(N3CCCS3(=O)=O)c2)ncn1,test_scaffolds
O=C(CNC(=O)c1ccccc1)Nc1nc2c(s1)COCC2,test_scaffolds
O=C(Nc1cc(-c2cc3ccccc3o2)nn1CCO)C1CC=CC1,test_scaffolds
O=C(NCc1ccccn1)NC1(c2cccc(Br)c2)CC1,test_scaffolds
O=C(OCCc1ccccc1F)c1csc(-c2cnccn2)n1,test_scaffolds
Cc1cc(Cl)c(NC(=O)NCC(C)CC(C)O)c2cccnc12,test_scaffolds
Cn1ccc2c(C(=O)OCCNC(=O)c3ccncc3)cccc21,test_scaffolds
O=C(OCCc1ccc(F)cc1)c1csc(-c2cnccn2)n1,test_scaffolds
N#CC(C(=O)c1csc(-c2cnccn2)n1)c1ccccn1,test_scaffolds
CCc1nc(C)c(C(C)OC(=O)c2cnc3sccn3c2=O)s1,test_scaffolds
Fc1cc(CNCCc2nc(-c3ccncc3)cs2)ccc1Cl,test_scaffolds
O=C(NCc1ccccc1Cl)NCc1ccccc1OCCO,test_scaffolds
CCN(C)c1cccc(NC(=O)NC2C3CCOC3C2(C)C)c1,test_scaffolds
Cc1ccsc1CNC(=O)NCC(C)(O)c1cnn(C)c1,test_scaffolds
CC(C)(C)c1cc(NC(=O)NC(CCO)C2CC2)no1,test_scaffolds
CCc1cc(CNC(=O)Nc2cccc(Oc3ccncc3)c2)on1,test_scaffolds
O=C(NCC(O)c1ccco1)Nc1cnn(-c2ccccc2Cl)c1,test_scaffolds
COC(C)c1cccc(NC(=O)NC2C3CCOC3C2(C)C)c1,test_scaffolds
CCc1cc(CNC(=O)Nc2ccc3c(c2)CCCC(=O)N3)on1,test_scaffolds
O=C(NCC(O)c1ccco1)Nc1cnn(-c2ccccc2)c1,test_scaffolds
Cc1cc(NC(=O)c2c(C)c(C)nn(C)c2=O)ccc1OC(C)C,test_scaffolds
CCOC1CC(NC(=O)c2cc(C)nn2CC)C12CCC2,test_scaffolds
O=C(Cn1nc2ccccn2c1=O)N1CC2CC=CCC2C1,test_scaffolds
CC1(C)C(NC(=O)c2cccc(-n3cncn3)c2)C2CCCOC21,test_scaffolds
Cc1nnc(CNC(=O)c2ccccc2OC2CCCCC2)n1C,test_scaffolds
COc1cccc(C2(C(=O)NCCC(O)C(C)C)CCCC2)c1,test_scaffolds
CCOC1CC(NC(=O)c2cnc3[nH]nc(C)c3c2)C12CCC2,test_scaffolds
COC(=O)CCN(C(=O)c1c(C)noc1C)c1cccc(F)c1,test_scaffolds
COC(=O)c1ccc(CSc2ccccc2C#N)o1,test_scaffolds
CCNC(=O)N1CCc2ccc(NC(=O)CCc3ccco3)cc21,test_scaffolds
O=C(Nc1cccc(COCc2ccco2)c1)N1CCC(CCO)C1,test_scaffolds
O=C(Nc1cccc(NC(=O)N2CCC(CCO)C2)c1)c1ccoc1,test_scaffolds
Cc1nn(C)c(C)c1C(C)NC(=O)Nc1cc(-c2ccccc2)on1,test_scaffolds
O=C1C(Nc2ncccn2)CCCN1c1ccccc1Cl,test_scaffolds
C=CCN(CC=C)C(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CCc1ccccc1NC(=O)N1CCN(c2ncccc2C#N)CC1,test_scaffolds
COc1cc(OC)c(NC(=O)N(CCO)C2CC2)cc1Cl,test_scaffolds
CCC1CCCCC1NC(=O)Nc1ccc(S(C)(=O)=O)cc1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)Nn2cnc3ccccc32)cc1,test_scaffolds
Cc1cc(F)ccc1NC(=O)NCC(O)c1ccc(Cl)cc1,test_scaffolds
Cc1cc(F)ccc1NC(=O)NC1CCSc2c(F)cccc21,test_scaffolds
Cc1cc(F)ccc1NC(=O)N1CCN(c2ncccc2C#N)CC1,test_scaffolds
CCN(CC)S(=O)(=O)c1cc(NC(=O)NC2CC2)ccc1Cl,test_scaffolds
CC(C)n1nccc1NC(=O)Nn1cnc2ccccc21,test_scaffolds
CC(C)n1nccc1NC(=O)N(Cc1ccncc1)C1CC1,test_scaffolds
CC(C)n1nccc1NC(=O)N(Cc1ccc(F)cc1)C1CC1,test_scaffolds
CN(C(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1)C1CCCCC1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)N(CC(C)C)C2CC2)cc1,test_scaffolds
NC(=O)c1cccc(CNC(=O)Nc2ccccc2N2CCCC2)c1,test_scaffolds
O=C1CN(C(=O)Nc2ccccc2N2CCCC2)CCN1,test_scaffolds
CC1(C)CN(C(=O)Nc2ccccc2C(=O)N2CCCCC2)CCO1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)N(C)C2CCCC(C)C2)c1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)N(C)C2CCCCC2)c1,test_scaffolds
CCOc1ccc(OCC)c(NC(=O)N(C)Cc2c(C)noc2C)c1,test_scaffolds
CCCc1nnc(NC(=O)NCCNC(=O)c2cccnc2)s1,test_scaffolds
c1ccc(-c2nc3cc4c(cc3n2C2CC2)OCCO4)cc1,test_scaffolds
COc1ccc2c(c1)nc(-c1ccncc1)n2C1CC1,test_scaffolds
Oc1ccc2c(c1)nc(-c1ccncc1)n2C1CC1,test_scaffolds
COc1cc2nc(-c3ccncc3)n(C3CC3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(-c1ccncc1)n2C1CC1,test_scaffolds
Nc1ccc2c(c1)nc(-c1ccncc1)n2C1CC1,test_scaffolds
Fc1ccc2nc(-c3ccncc3)n(C3CC3)c2c1F,test_scaffolds
Fc1cccc2nc(-c3ccncc3)n(C3CC3)c12,test_scaffolds
Fc1ccc2nc(-c3ccncc3)n(C3CC3)c2c1,test_scaffolds
Fc1ccc2c(c1)nc(-c1ccncc1)n2C1CC1,test_scaffolds
c1ccc(Cn2c(-c3ccncc3)nc3cccnc32)cc1,test_scaffolds
Oc1ccc2c(c1)nc(CC(F)(F)F)n2-c1ccccc1,test_scaffolds
Nc1ccc2c(c1)nc(CC(F)(F)F)n2-c1ccccc1,test_scaffolds
Nc1cccc(-n2c(CC(F)(F)F)nc3ccccc32)c1,test_scaffolds
CCc1ccc(C(C)NC(=O)COc2c(C)nn(C)c2C)cc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)CN1CCN(C(C)c2cccnc2)CC1,test_scaffolds
COc1ccc(-c2nnc(SCc3sc(C)nc3C)n2N)cc1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2ccc(F)c(C(N)=O)c2)cc1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)N(C)Cc2cccc(C(N)=O)c2)cc1,test_scaffolds
O=C(NCc1ccsc1)c1ncoc1-c1ccc2c(c1)OCCO2,test_scaffolds
CC1CCN(C)c2ccccc2N1C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
Cn1cc(N2CCCC(Sc3ccnc4ccccc34)C2=O)cn1,test_scaffolds
O=C(CNC(=O)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)NC1CC1,test_scaffolds
Cc1noc(COC(=O)c2ncoc2-c2ccccc2Cl)n1,test_scaffolds
Cn1cc(Br)cc1C(=O)N1CCSc2ncccc21,test_scaffolds
Cc1noc(-c2ccccc2C(=O)NCCc2ccn(C(C)C)n2)n1,test_scaffolds
CCC(CC)c1cc(CNC(=O)C2CCC2)on1,test_scaffolds
O=C(COCC1CCCO1)NC(c1nccs1)C1CC1,test_scaffolds
CCc1nnsc1C(=O)N1CCC2(CCCCC2)C1,test_scaffolds
CC1CN(C)c2ccccc2N(C(=O)c2ccnc(-n3cncn3)c2)C1,test_scaffolds
CC(=O)N1CCCN(C(=O)Cc2cccc(F)c2)c2ccccc21,test_scaffolds
COCc1nc(C(=O)N2CC3C(C2)C3(C)C)cs1,test_scaffolds
CC(=O)NCc1ccc(C(=O)N2CCCC3CCCC32)cc1,test_scaffolds
Cc1ccc(C)c(C2CN(C(=O)c3ccn(C)c(=O)c3)C(C)CO2)c1,test_scaffolds
COc1cccc(F)c1C(C)NC(=O)C1CC1C,test_scaffolds
CN(C)S(=O)(=O)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
Cc1noc(CCC(=O)NCC(C)Oc2ccccc2Cl)n1,test_scaffolds
Cc1cc(C(=O)NCc2ccnn2C)ccc1NC(=O)CC(C)C,test_scaffolds
CC(Oc1cccc(Br)c1)C(=O)N1CCC(O)CC1,test_scaffolds
Cc1cc(C(=O)N(C)Cc2cnccn2)ccc1NC(=O)CC(C)C,test_scaffolds
COC(=O)N1CCC(NC(=O)Cc2ccc(NC(C)=O)cc2)C1,test_scaffolds
CC(NC(=O)c1ccc[nH]1)c1ccc(S(C)(=O)=O)c(F)c1,test_scaffolds
COCC(=O)Nc1cccc(CNc2cc(C#N)nc3ccccc23)c1,test_scaffolds
Cc1noc(C)c1CSc1ccccc1C(=O)NCc1c[nH]cn1,test_scaffolds
CCOC1CC(NC(=O)c2ccc(CNC(C)=O)o2)C12CCCCC2,test_scaffolds
Cc1n[nH]c(C2CN(C(C)C(=O)Nc3nccs3)CCO2)n1,test_scaffolds
Cc1n[nH]c(C2CN(C(C)C(=O)Nc3c(C)nn(C)c3C)CCO2)n1,test_scaffolds
Cc1cc(NC(=O)C(C)N2CCOC(c3nc(C)n[nH]3)C2)on1,test_scaffolds
COc1ccc2c(c1)nc(C(C)=O)n2-c1ccccc1,test_scaffolds
CC(=O)c1nc2cc(O)ccc2n1-c1ccccc1,test_scaffolds
COc1cc2nc(C(C)=O)n(-c3ccccc3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(C(C)=O)n2-c1ccccc1,test_scaffolds
CC(=O)c1nc2cc(N)ccc2n1-c1ccccc1,test_scaffolds
CC(=O)c1nc2ccc(F)c(F)c2n1-c1ccccc1,test_scaffolds
CC(=O)c1nc2cccc(F)c2n1-c1ccccc1,test_scaffolds
CC(=O)c1nc2ccc(F)cc2n1-c1ccccc1,test_scaffolds
CC(=O)c1nc2cc(F)ccc2n1-c1ccccc1,test_scaffolds
CC(C)(C)c1csc(C2CCCCN2C(=O)CN2CCCC2=O)n1,test_scaffolds
CC(C)(C)c1csc(C2CCCCN2C(=O)CC2CCCO2)n1,test_scaffolds
CC(=O)c1nc2ccccc2n1-c1ccccc1N,test_scaffolds
COc1ccc2c(c1)nc(C(C)=O)n2-c1ccccc1N,test_scaffolds
CC(=O)c1nc2cc(O)ccc2n1-c1ccccc1N,test_scaffolds
CC(=O)c1nc2cc(N)ccc2n1-c1ccccc1N,test_scaffolds
CC(=O)c1nc2ccc(F)c(F)c2n1-c1ccccc1N,test_scaffolds
CC(=O)c1nc2cccc(F)c2n1-c1ccccc1N,test_scaffolds
CC(=O)c1nc2ccc(F)cc2n1-c1ccccc1N,test_scaffolds
CC(=O)c1nc2cc(F)ccc2n1-c1ccccc1N,test_scaffolds
CC(=O)c1nc2ccccc2n1-c1cccc(N)c1,test_scaffolds
COc1ccc2c(c1)nc(C(C)=O)n2-c1cccc(N)c1,test_scaffolds
CC(=O)c1nc2cc(O)ccc2n1-c1cccc(N)c1,test_scaffolds
CC(=O)c1nc2cc(N)ccc2n1-c1cccc(N)c1,test_scaffolds
CC(=O)c1nc2ccc(F)c(F)c2n1-c1cccc(N)c1,test_scaffolds
CC(=O)c1nc2cccc(F)c2n1-c1cccc(N)c1,test_scaffolds
CC(=O)c1nc2ccc(F)cc2n1-c1cccc(N)c1,test_scaffolds
CC(=O)c1nc2cc(F)ccc2n1-c1cccc(N)c1,test_scaffolds
CC(=O)c1nc2ccccc2n1-c1ccccc1F,test_scaffolds
COc1ccc2c(c1)nc(C(C)=O)n2-c1ccccc1F,test_scaffolds
CC(=O)c1nc2cc(O)ccc2n1-c1ccccc1F,test_scaffolds
CC(=O)c1nc2cc(N)ccc2n1-c1ccccc1F,test_scaffolds
CC(=O)c1nc2ccc(F)c(F)c2n1-c1ccccc1F,test_scaffolds
CC(=O)c1nc2cccc(F)c2n1-c1ccccc1F,test_scaffolds
CC(=O)c1nc2ccc(F)cc2n1-c1ccccc1F,test_scaffolds
CC(=O)c1nc2cc(F)ccc2n1-c1ccccc1F,test_scaffolds
CC(=O)c1nc2ccccc2n1-c1ccc(F)cc1,test_scaffolds
COc1ccc2c(c1)nc(C(C)=O)n2-c1ccc(F)cc1,test_scaffolds
CC(=O)c1nc2cc(O)ccc2n1-c1ccc(F)cc1,test_scaffolds
CC(=O)c1nc2cc(N)ccc2n1-c1ccc(F)cc1,test_scaffolds
CC(=O)c1nc2ccc(F)c(F)c2n1-c1ccc(F)cc1,test_scaffolds
CC(=O)c1nc2cccc(F)c2n1-c1ccc(F)cc1,test_scaffolds
CC(=O)c1nc2ccc(F)cc2n1-c1ccc(F)cc1,test_scaffolds
CC(=O)c1nc2cc(F)ccc2n1-c1ccc(F)cc1,test_scaffolds
CC(=O)c1nc2ccccc2n1-c1cccc(F)c1,test_scaffolds
COc1ccc2c(c1)nc(C(C)=O)n2-c1cccc(F)c1,test_scaffolds
CC(=O)c1nc2cc(O)ccc2n1-c1cccc(F)c1,test_scaffolds
CC(=O)c1nc2cc(N)ccc2n1-c1cccc(F)c1,test_scaffolds
CC(=O)c1nc2ccc(F)c(F)c2n1-c1cccc(F)c1,test_scaffolds
CC(=O)c1nc2cccc(F)c2n1-c1cccc(F)c1,test_scaffolds
CC(=O)c1nc2ccc(F)cc2n1-c1cccc(F)c1,test_scaffolds
CC(=O)c1nc2cc(F)ccc2n1-c1cccc(F)c1,test_scaffolds
Cc1nc(C2CCCN2C(=O)CCCOc2cccc(F)c2)no1,test_scaffolds
CC(=O)c1nc2ccccc2n1-c1cccc(C#N)c1,test_scaffolds
COc1ccc2c(c1)nc(C(C)=O)n2-c1cccc(C#N)c1,test_scaffolds
CC(=O)c1nc2cc(N)ccc2n1-c1cccc(C#N)c1,test_scaffolds
CC(=O)c1nc2ccc(F)c(F)c2n1-c1cccc(C#N)c1,test_scaffolds
CC(=O)c1nc2cccc(F)c2n1-c1cccc(C#N)c1,test_scaffolds
CC(=O)c1nc2ccc(F)cc2n1-c1cccc(C#N)c1,test_scaffolds
CC(=O)c1nc2cc(F)ccc2n1-c1cccc(C#N)c1,test_scaffolds
CC(=O)c1nc2ccccc2n1-c1ccc(C#N)cc1,test_scaffolds
COc1ccc2c(c1)nc(C(C)=O)n2-c1ccc(C#N)cc1,test_scaffolds
CC(=O)c1nc2cc(N)ccc2n1-c1ccc(C#N)cc1,test_scaffolds
CC(=O)c1nc2ccc(F)c(F)c2n1-c1ccc(C#N)cc1,test_scaffolds
CC(=O)c1nc2cccc(F)c2n1-c1ccc(C#N)cc1,test_scaffolds
CC(=O)c1nc2ccc(F)cc2n1-c1ccc(C#N)cc1,test_scaffolds
CC(=O)c1nc2cc(F)ccc2n1-c1ccc(C#N)cc1,test_scaffolds
Cc1nc(C2CCCN2C(=O)c2ccc(N(C)C)nn2)no1,test_scaffolds
Cc1nc(C2CCCN2C(=O)c2cnns2)no1,test_scaffolds
Cc1nc(C2CCCN2C(=O)CCCOc2ccccc2Cl)no1,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2noc(C)n2)[nH]n1,test_scaffolds
Cc1nc(C2CCCN2C(=O)Cc2csc(C)n2)no1,test_scaffolds
Cc1nc(C2CCCN2C(=O)c2cccc3c2OC(C)C(=O)N3)no1,test_scaffolds
Cc1nc(C2CCCN2C(=O)CCCOc2ccccc2C)no1,test_scaffolds
Cc1nc(C2CCCN2C(=O)CC2OCCc3sccc32)no1,test_scaffolds
Cc1nc(C2CCCN2C(=O)Cc2csc(C(C)C)n2)no1,test_scaffolds
Cc1nc(C2CCCN2C(=O)c2ccc3c(c2)CCC3)no1,test_scaffolds
Cc1nc(C2CCCN2C(=O)C(C)Oc2cccnc2)no1,test_scaffolds
Cc1nc(C2CCCN2C(=O)CN2Cc3ccccc3C2=O)no1,test_scaffolds
CCc1nc(CC(=O)N2CCCC2c2noc(C)n2)cs1,test_scaffolds
CCc1nc(C2CCCN2C(=O)Cn2nc(C)ccc2=O)no1,test_scaffolds
CCc1nc(C2CCCN2C(=O)Cc2csc(C)n2)no1,test_scaffolds
CC(C)c1nc(C2CCCN2C(=O)c2ccc(N(C)C)nn2)no1,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2noc(C(C)C)n2)nn1,test_scaffolds
Cc1nc(CC(=O)N2CCCC2c2noc(C(C)C)n2)cs1,test_scaffolds
CC(Oc1cccnc1)C(=O)N1CCCC1c1noc(C(C)C)n1,test_scaffolds
Cn1cc(CCC(=O)N2CCCC2c2noc(C3CC3)n2)cn1,test_scaffolds
Cn1nc(C(=O)N2CCCC2c2noc(C3CC3)n2)ccc1=O,test_scaffolds
CCn1nc(C(=O)N2CCCC2c2noc(C3CC3)n2)ccc1=O,test_scaffolds
Cc1nn(C)cc1CCC(=O)N1CCCC1c1noc(C2CC2)n1,test_scaffolds
Cc1n[nH]c(C2CN(C(=O)C3(c4ccc(F)cc4)CCC3)CCO2)n1,test_scaffolds
Cc1n[nH]c(C2CN(C(=O)CCCc3ccccn3)CCO2)n1,test_scaffolds
Cc1n[nH]c(C2CN(C(=O)c3ccnc(N(C)C)c3)CCO2)n1,test_scaffolds
Cc1n[nH]c(C2CN(C(=O)C3(c4cccc(F)c4)CCC3)CCO2)n1,test_scaffolds
Cc1n[nH]c(C2CN(C(=O)C(C)Cc3c(C)noc3C)CCO2)n1,test_scaffolds
Cc1cc(C(=O)N2CCOC(c3nc(C)n[nH]3)C2)[nH]n1,test_scaffolds
Cc1n[nH]c(C2CN(C(=O)CCc3c(C)noc3C)CCO2)n1,test_scaffolds
CCOc1cc(C(=O)N2CCOC(c3nc(C)n[nH]3)C2)ccn1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N1CCOC(c2nc(C)n[nH]2)C1,test_scaffolds
Cc1n[nH]c(C2CN(C(=O)c3ccc4c(c3)COC4)CCO2)n1,test_scaffolds
Cc1n[nH]c(C2CN(C(=O)c3cccc4c3OC(C)C4C)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(C(=O)c3cc(C(C)CC)no3)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(C(=O)Cc3cccnc3)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(C(=O)CCc3ccccn3)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(C(=O)c3ccnc(N(C)C)c3)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(C(=O)c3cc(C)nn3CC)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(C(=O)c3cc(C)n[nH]3)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(C(=O)c3ccco3)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(C(=O)CCc3c(C)noc3C)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(C(=O)c3cc(C(C)C)no3)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(C(=O)c3ccnc(OCC)c3)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(C(=O)c3ccc4c(c3)COC4)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(C(=O)COCC3CC3)CCO2)n1,test_scaffolds
CC(C)(C)c1n[nH]c(C2CN(C(=O)C3(C#N)CCCC3)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(C(=O)c3ccncc3F)CCO2)n1,test_scaffolds
Cc1ccc(C(=O)N2CCOC(c3nc(C(C)(C)C)n[nH]3)C2)c(=O)[nH]1,test_scaffolds
CC(C)(C)c1n[nH]c(C2CN(C(=O)C3CCCO3)CCO2)n1,test_scaffolds
CCc1nnsc1C(=O)N1CCCC1c1noc(C)n1,test_scaffolds
CC(C)(C)c1n[nH]c(C2CN(C(=O)c3ccncc3F)CCO2)n1,test_scaffolds
Cc1nc(C2CCCN2C(=O)CCn2cnc3ccccc32)no1,test_scaffolds
CCc1nnsc1C(=O)N1CCCC1c1noc(C(C)C)n1,test_scaffolds
Cc1nc(CN(C)C2CCN(Cc3cnc(C)s3)C2)no1,test_scaffolds
Cc1nc(CN(C)C2CCN(Cc3sc(C)nc3C)C2)no1,test_scaffolds
N#Cc1ccccc1CN1CCCC1c1noc(C2CC2)n1,test_scaffolds
N#Cc1cc(F)ccc1CN1CCCC1c1noc(C2CC2)n1,test_scaffolds
Cc1n[nH]c(C2CN(Cc3csc(C4CCCC4)n3)CCO2)n1,test_scaffolds
Cc1n[nH]c(C2CN(CC(=O)NC(C3CC3)C3CC3)CCO2)n1,test_scaffolds
Cc1n[nH]c(C2CN(CCCOc3ccc(C#N)cc3)CCO2)n1,test_scaffolds
Cc1n[nH]c(C2CN(CC(O)COc3ccc(C#N)cc3)CCO2)n1,test_scaffolds
Cc1cc(NC(=O)CN2CCOC(c3nc(C)n[nH]3)C2)on1,test_scaffolds
Cc1n[nH]c(C2CN(CCC(=O)N3CCc4ccccc43)CCO2)n1,test_scaffolds
Cc1n[nH]c(C2CN(CCCOc3ccc(F)cc3)CCO2)n1,test_scaffolds
Cc1n[nH]c(C2CN(CC(=O)N(C)c3nccs3)CCO2)n1,test_scaffolds
Cc1n[nH]c(C2CN(CC(=O)Nc3nc4c(s3)CCC4)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(C(C)C(=O)Nc3cc(C)no3)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(Cc3cccc4cccnc34)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(Cc3nnc(C4CC4)n3C)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(CC(=O)Nc3cc(C)no3)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(CC(=O)NCc3cccnc3)CCO2)n1,test_scaffolds
Cn1c(CN2CCOC(c3nc(C(C)(C)C)n[nH]3)C2)nnc1C1CC1,test_scaffolds
O=S(=O)(CC1CCOC1)N1CCCC1Cn1ccnc1,test_scaffolds
CC(NC(=O)Nc1nnc(-c2ccccc2)s1)C1CCCO1,test_scaffolds
CC1CN(C(=O)CC2OCCc3ccccc32)CC1N1CCOCC1,test_scaffolds
O=C(NCc1cccnc1)Nc1nnc(-c2ccccc2)s1,test_scaffolds
O=C(NCc1ccccn1)Nc1nnc(-c2ccccc2)s1,test_scaffolds
O=C(NCC1CCCO1)Nc1nnc(-c2ccccc2)s1,test_scaffolds
Cc1ccc(C)c(OCCCN2CCOC(c3nc(C)n[nH]3)C2)c1,test_scaffolds
CC1CN(C(=O)C2(c3cccc(Cl)c3)CC2)CC1N1CCOCC1,test_scaffolds
CC1CN(C(=O)c2csc(C(C)(C)C)n2)CC1N1CCOCC1,test_scaffolds
COc1ccsc1C(=O)N1CC(C)C(N2CCOCC2)C1,test_scaffolds
CC(C)c1ccsc1C(=O)N1CC(C)C(N2CCOCC2)C1,test_scaffolds
CC1CN(C(=O)C2(c3ccc(F)cc3)CC2)CC1N1CCOCC1,test_scaffolds
COc1cc(C)sc1C(=O)N1CC(C)C(N2CCOCC2)C1,test_scaffolds
CC1CN(C(=O)C2(c3ccccc3)CC2)CC1N1CCOCC1,test_scaffolds
CC(=O)Nc1nc(C(=O)N2CC(C)C(N3CCOCC3)C2)cs1,test_scaffolds
CC(C)c1nc(C(=O)N2CC(C)C(N3CCOCC3)C2)cs1,test_scaffolds
CCc1sc(C(=O)N2CC(C)C(N3CCOCC3)C2)cc1C,test_scaffolds
CC(C)c1ocnc1C(=O)N1CC(C)C(N2CCOCC2)C1,test_scaffolds
Cc1cc(OCC(=O)N2CC(C)C(N3CCOCC3)C2)no1,test_scaffolds
CC1CN(C(=O)c2cc(C(C)(C)C)on2)CC1N1CCOCC1,test_scaffolds
CC1CN(C(=O)C2(c3ccc(Cl)cc3)CC2)CC1N1CCOCC1,test_scaffolds
CC(=O)N1CCCCC1CC(=O)N1CC(C)C(N2CCOCC2)C1,test_scaffolds
CC1CN(C(=O)C2COc3ccccc32)CC1N1CCOCC1,test_scaffolds
CC1CN(C(=O)C2(c3cccc(F)c3)CC2)CC1N1CCOCC1,test_scaffolds
COCc1nc(C(=O)N2CC(C)C(N3CCOCC3)C2)cs1,test_scaffolds
CC1CN(C(=O)c2c[nH]c3ccccc3c2=O)CC1N1CCOCC1,test_scaffolds
CC(C)Cc1nc(C(=O)N2CC(C)C(N3CCOCC3)C2)cs1,test_scaffolds
CC(NC(=O)Nc1nnc(C(F)(F)F)s1)C1CCCO1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)N(Cc1cccs1)C1CC1,test_scaffolds
O=C(NCCN1CCOCC1)Nc1nnc(C(F)(F)F)s1,test_scaffolds
Cc1noc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c1C,test_scaffolds
Cc1nc(CN2CCCC(c3cc(C(F)(F)F)[nH]n3)C2)cs1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(c3cc(C(F)(F)F)[nH]n3)C2)o1,test_scaffolds
O=C(C1CC=CC1)N1CCCC(c2cc(C(F)(F)F)[nH]n2)C1,test_scaffolds
O=C(c1ccco1)N1CCCC(c2cc(C(F)(F)F)[nH]n2)C1,test_scaffolds
Cc1cc(C2CCCN(C(=O)c3c(C)oc(C)c3C)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)c3cc(C)n(CC4CC4)c3C)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)C3CCOc4ccccc43)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)C(C)Oc3ccccc3Cl)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)COc3ccc(CC#N)cc3)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)c3ccco3)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)C3CC=CC3)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)Cc3c(C)noc3C)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)C(C)Oc3ccc(F)cc3)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)CCC3CCCO3)C2)n[nH]1,test_scaffolds
COCc1cc(C(=O)N2CCCC(c3cc(C(N)=O)[nH]n3)C2)c(C)o1,test_scaffolds
Cc1cc(C)n(CCC(=O)N2CCCC(c3cc(C(N)=O)[nH]n3)C2)n1,test_scaffolds
Cc1oc(C)c(C(=O)N2CCCC(c3cc(C(N)=O)[nH]n3)C2)c1C,test_scaffolds
Cc1ncc(CN2CCCC(c3cc(C(F)(F)F)[nH]n3)C2)s1,test_scaffolds
CC1(C(=O)N2CCCC(c3cc(C(F)(F)F)[nH]n3)C2)CCCC1,test_scaffolds
Cc1ccoc1C(=O)N1CCCC(c2cc(C(F)(F)F)[nH]n2)C1,test_scaffolds
O=C(C1CCCC1)N1CCCC(c2cc(C(F)(F)F)[nH]n2)C1,test_scaffolds
O=C(CC1C=CCC1)N1CCCC(c2cc(C(F)(F)F)[nH]n2)C1,test_scaffolds
CCOc1cc(CNC(=O)C2CN(CC)CCO2)ccn1,test_scaffolds
CCOc1cc(CNC(=O)c2cc(-c3ccccn3)no2)ccn1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)Nc3cnn(C)c3)CC2)cc1,test_scaffolds
O=C(NCC1CCCC1O)C1CC1c1ccc(F)cc1,test_scaffolds
Cn1cc(NC(=O)N2CCN(c3cccc(F)c3C#N)CC2)cn1,test_scaffolds
CCn1cc(NC(=O)C(C)(C)NC(=O)Nc2ccccc2)cn1,test_scaffolds
COc1ccc(-c2n[nH]cc2C(=O)NCc2ccnc(C)n2)cc1,test_scaffolds
COc1cccc(C(=O)N2CCN(C(=O)Nc3cnn(C)c3)CC2)c1,test_scaffolds
CSc1ccc(NC(=O)c2cccc(-c3nnc(C)o3)c2)cn1,test_scaffolds
COc1ccc(C(=O)C2CCN(C(=O)Nc3cnn(C)c3)CC2)cc1,test_scaffolds
CNc1nc(CNc2nc(C(F)(F)F)ccc2C#N)cs1,test_scaffolds
CC1CCN(C(=O)c2ccc(NCC3CCCC3O)nc2)CC1,test_scaffolds
CNC(=O)c1cccnc1NCCOc1ccccc1,test_scaffolds
COc1cccc(N2CCN(C(=O)Nc3cnn(C)c3)CC2)c1,test_scaffolds
Cc1nccc(NCC(Cc2ccc(F)cc2)C(N)=O)n1,test_scaffolds
Cn1cc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)cn1,test_scaffolds
Cn1cc(NC(=O)N2CCN(c3ccccc3)CC2)cn1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(CNc2cc(F)ccc2Cl)o1,test_scaffolds
Cc1ccccc1CN(C)S(=O)(=O)N1CC(C)OCC1C,test_scaffolds
Cn1c(=O)oc2ccc(NCCOc3cccc(F)c3)cc21,test_scaffolds
CN(Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1cnn(C)c1,test_scaffolds
Cn1cc(NC(=O)NCc2ccnc(OC3CCCC3)c2)cn1,test_scaffolds
Cn1cc(C(C)(O)CNS(=O)(=O)CCc2ccccc2)cn1,test_scaffolds
COC(=O)c1cccc(CS(=O)(=O)NCc2noc(C)n2)c1,test_scaffolds
CCCc1noc(Cn2nc(C)c(S(=O)(=O)N(C)CC)c2C)n1,test_scaffolds
Cn1cc(NC(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cn1,test_scaffolds
CN(C)S(=O)(=O)N1CCC(c2nc(C(F)(F)F)c[nH]2)CC1,test_scaffolds
Cn1cc(NC(=O)NCCNC(=O)c2ccccc2Cl)cn1,test_scaffolds
Cn1cc(NC(=O)NCCNC(=O)c2ccccc2)cn1,test_scaffolds
CC(C)CC(CNC(=O)Nc1cnn(C)c1)N1CCOCC1,test_scaffolds
CCCCc1nc(Cn2ccnc2-c2cnccn2)cs1,test_scaffolds
CCCCS(=O)(=O)N(C)Cc1csc(-c2ccc(C)o2)n1,test_scaffolds
Cc1cc(F)cc2c(NCC(C)(C)C(N)=O)c(C#N)cnc12,test_scaffolds
Cn1ccnc(NCCOc2ccc(C(F)(F)F)cc2)c1=O,test_scaffolds
COc1ccc(CNc2cc(C#N)nc3ccccc23)cc1NC(C)=O,test_scaffolds
CCS(=O)(=O)NCCNc1c(C#N)cnc2c(C)cc(F)cc12,test_scaffolds
CC(=O)c1ccc(N2CCN(C(=O)Nc3cnn(C)c3)CC2)c(F)c1,test_scaffolds
Cc1cc(F)cc2c(N3CCC(O)C3)c(C#N)cnc12,test_scaffolds
N#Cc1cnc2ccc(Cl)cc2c1N1CCC(C(N)=O)C1,test_scaffolds
Cc1cc(F)cc2c(N3CCC(C(N)=O)C3)c(C#N)cnc12,test_scaffolds
CN(CCNS(C)(=O)=O)c1c(C#N)cnc2ccc(Cl)cc12,test_scaffolds
CCN(CCCNC(=O)Nc1cnn(C)c1)c1ccccc1,test_scaffolds
Cc1cc(C(C)(O)CNc2nccnc2C#N)c(C)o1,test_scaffolds
Cc1cccc2c(CCNc3nccnc3C#N)c[nH]c12,test_scaffolds
COCC(O)CNc1c(C#N)cnc2ccc(Cl)cc12,test_scaffolds
N#Cc1nccnc1N1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
CCc1nsc(N2CCN(C3CC(C)OC3=O)CC2)n1,test_scaffolds
CN(CCCNC(=O)Nc1cnn(C)c1)c1ccccc1,test_scaffolds
N#Cc1cccnc1NCCc1csc(N2CCCC2)n1,test_scaffolds
c1ccc(-c2nc(CNc3ncnc4[nH]ncc34)co2)cc1,test_scaffolds
COC(=O)c1ccc(NCc2coc(-c3ccccc3)n2)nn1,test_scaffolds
N#Cc1ccc(OCCNc2cccc(F)n2)cc1,test_scaffolds
CC(C)(C)C(=O)NCCNc1cc(C#N)c2ccccc2n1,test_scaffolds
COC(=O)N1CCC(Nc2nc3c(cc2C#N)CCC3)C1,test_scaffolds
Fc1ccc(-n2ccc(CCNc3ncnc4[nH]cnc34)n2)cc1,test_scaffolds
Cn1cc(N2CCCC(Nc3ncccc3C#N)C2)cn1,test_scaffolds
CS(=O)(=O)c1ccc(CCNc2ncnc3ccc(F)cc23)cc1,test_scaffolds
NC(=O)COc1cccc(CNc2ncc(Br)cn2)c1,test_scaffolds
CCCn1nc2c(cc1=O)CN(c1nc3ccccc3o1)CC2,test_scaffolds
CC(C)n1nc2c(cc1=O)CN(c1nc3ccccc3o1)CC2,test_scaffolds
CC(C)n1nc2c(cc1=O)CN(c1ccnc(-c3ccccc3)n1)CC2,test_scaffolds
Cc1cc(C)n2cc(CN3CCc4nn(C)c(=O)cc4C3)nc2n1,test_scaffolds
Cc1ncc(CN2CCc3nn(C(C)C)c(=O)cc3C2)s1,test_scaffolds
Cc1cccc(CNC(=O)Cn2ccc(=O)c3sccc32)c1,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(F)c(Br)c1,test_scaffolds
Cc1cccc(-c2cccc(CNC(=O)c3cn(CC(N)=O)nn3)c2)c1,test_scaffolds
CCCC(C#N)NC(=O)c1cccc(-c2csc(C)n2)c1,test_scaffolds
CC(CCN1CCCC1=O)NC(=O)c1ccccc1Cn1cncn1,test_scaffolds
CN(C(=O)NCc1ccncc1)C1CCN(c2ccccc2)C1=O,test_scaffolds
COc1ccc(-c2n[nH]cc2C(=O)NC(C)c2cn(C)nc2C)cc1,test_scaffolds
Cc1nc(CNC(=O)c2cc(C3CC3)nc3ccc(F)cc23)n[nH]1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2ccc(S(C)=O)cc2)cc1,test_scaffolds
CCOc1c(F)cccc1C(=O)N(C)CCn1cccn1,test_scaffolds
N#CC1(NC(=O)c2cc(C3CC3)nc3ccc(F)cc23)CCOCC1,test_scaffolds
CCc1ccc(-c2ccc(C(=O)N(C)Cc3cnccn3)o2)cc1,test_scaffolds
Cc1nc(-c2cccc(C(=O)NCCC(O)C(F)(F)F)c2)cs1,test_scaffolds
NC(=O)Cn1cc(C(=O)NCC2(c3cccs3)CCCCC2)nn1,test_scaffolds
CCC(CC)c1cc(CNC(=O)NC2CC2)on1,test_scaffolds
N#Cc1ccc(F)c(CNC(=O)NC2CCCCNC2=O)c1,test_scaffolds
O=C(NCCc1nc(C(F)(F)F)cs1)NCc1ccncc1,test_scaffolds
O=C(NCCc1nc(C(F)(F)F)cs1)NCc1cccnc1,test_scaffolds
CCC(C)C(=O)N1CCN(Cc2ccccc2)CC1CC,test_scaffolds
O=C(Nc1nnc(Cc2cccc(Cl)c2)s1)C1CCCOC1,test_scaffolds
CN1CC(C(=O)NC2(c3cccc(F)c3)CCOCC2)CC1=O,test_scaffolds
COC(CNC(=O)C1CCOC1)c1cccc(Cl)c1,test_scaffolds
COC(CNC(=O)Cn1ccccc1=O)c1cccc(Cl)c1,test_scaffolds
CC1CN(C(=O)CCNC(=O)c2ccco2)c2cc(Cl)ccc2O1,test_scaffolds
O=C(NC1(c2cccc(F)c2)CCOCC1)c1cccs1,test_scaffolds
NC(=O)c1ccc(C(=O)NC2(c3cccc(F)c3)CCOCC2)cc1,test_scaffolds
CC(NC(=O)Cn1cnnn1)c1cccc(-n2ccnc2)c1,test_scaffolds
O=C(Nc1ccnn1-c1ccc(Cl)cc1)c1ccc2nncn2c1,test_scaffolds
CCOC1CC(NC(=O)CCc2ccncc2)C12CCCC2,test_scaffolds
CCOC1CC(NC(=O)c2csc(COC)n2)C12CCCC2,test_scaffolds
CC(NC(=O)c1cc[nH]n1)c1nc(-c2ccc(Cl)cc2)no1,test_scaffolds
Cc1nc2cc(NC(=O)c3ccc(-n4ccnc4)nc3)ccc2n1C,test_scaffolds
COc1cc(Cl)c(NC(=O)N(C)C2CCC2)cc1OC,test_scaffolds
Cc1ccc(C2OCCCC2CNC(=O)c2cnccn2)cc1,test_scaffolds
C=CCCC(=O)NCCc1nc2c(C)cccc2o1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)NCC(C)(C)CC(C)O)cc2)cs1,test_scaffolds
C#Cc1cccc(NC(=O)N2CC(C)CCCC2C)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(CCC#N)C2CC2)c1C,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2cccc(NC(=O)C(C)C)c2)c1C,test_scaffolds
Cc1cnc(CNC(=O)Nc2ccc(OCC(F)(F)F)nc2)s1,test_scaffolds
COCCOc1ccc(NC(=O)NC2CCCC2C(N)=O)cn1,test_scaffolds
COc1ncccc1NC(=O)NC1CCCC1C(N)=O,test_scaffolds
CCNC(=O)c1ccc(NC(=O)Nc2c(C)nn(CC)c2C)c(C)c1,test_scaffolds
Cc1nc(CNC(=O)NC2CCCCNC2=O)sc1C,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2cccc(CN(C)C(C)=O)c2)c1C,test_scaffolds
O=C(NCC1CCCC1O)Nc1cccc(-c2nccs2)c1,test_scaffolds
COCCn1ccc(NC(=O)N2CCCC(C)(C)CC2)n1,test_scaffolds
CCOc1cc(NC(=O)Nc2c(C)nn(CC)c2C)ccc1C,test_scaffolds
Cc1cnn(Cc2ccc(NC(=O)NCC3CCCC3O)cc2)c1,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2cccc(COC(C)C)c2)c1C,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2ccc(F)c(C(=O)NC)c2)c1C,test_scaffolds
Cc1nc(C)c(CNC(=O)Nc2ccc3c(c2)CCCO3)s1,test_scaffolds
O=C(Nc1ccc2c(c1)CCCO2)N1CCN(Cc2ccon2)CC1,test_scaffolds
CCc1cc(NC(=O)NCc2cc(OC)nc3ccccc23)n(C)n1,test_scaffolds
Cc1cc(NC(=O)Nc2cnn(C)c2)ccc1OC(C)C,test_scaffolds
Cn1cc(NC(=O)NCC(C)(C)N2CCOCC2)cn1,test_scaffolds
Cn1cc(NC(=O)NCCN2CCOCC2)cn1,test_scaffolds
Cn1cc(NC(=O)N2CCN(c3ccccc3O)CC2)cn1,test_scaffolds
CCC1CCCCC1NC(=O)Nc1ccc(NC(C)=O)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)N(C)C2CCCC(C)C2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCC(O)c2ccc(Cl)cc2)cc1,test_scaffolds
COc1ccc(C)cc1CCNC(=O)Nc1ccc(NC(C)=O)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)N(Cc2ccc(F)cc2)C2CC2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)N(Cc2ccccc2F)C2CC2)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)N(C)C2CCCCC2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(C)C2CCCC(C)C2)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCC(O)c2ccc(Cl)cc2)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCC(C)(C)c2ccccc2)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(CCO)C2CC2)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(Cc2ccccc2)C2CC2)c1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)N(CCC(C)C)C1CC1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)N(C)C1CCCCC1,test_scaffolds
CCC1CCCCC1NC(=O)Nc1ccc(C(=O)NC)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCC(O)c2ccc(Cl)cc2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)N(Cc2ccccc2)C2CC2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)N(C)C2CCCCC2)cc1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)N(C)C2CCCC(C)C2)c1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)NCC(O)c2ccccc2F)c1,test_scaffolds
CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
CCC(CC)c1nnc(NC(=O)NC(C)C2CCCO2)s1,test_scaffolds
NC(=O)c1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
COc1ccc2c(c1)nc(CO)n2-c1ccccc1,test_scaffolds
COc1cc2nc(CO)n(-c3ccccc3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(CO)n2-c1ccccc1,test_scaffolds
CCOC(=O)c1cccc2nc(CO)n(-c3ccccc3)c12,test_scaffolds
OCc1nc2cc(C(F)(F)F)ccc2n1-c1ccccc1,test_scaffolds
OCc1nc2ccc(F)c(F)c2n1-c1ccccc1,test_scaffolds
COc1ccc2c(c1)nc(CO)n2-c1ccccc1N,test_scaffolds
Nc1ccccc1-n1c(CO)nc2cc(O)ccc21,test_scaffolds
COc1cc2nc(CO)n(-c3ccccc3N)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(CO)n2-c1ccccc1N,test_scaffolds
Nc1ccc2c(c1)nc(CO)n2-c1ccccc1N,test_scaffolds
Nc1ccccc1-n1c(CO)nc2ccc(F)c(F)c21,test_scaffolds
Nc1ccccc1-n1c(CO)nc2cccc(F)c21,test_scaffolds
Nc1ccccc1-n1c(CO)nc2ccc(F)cc21,test_scaffolds
Nc1ccccc1-n1c(CO)nc2cc(F)ccc21,test_scaffolds
COc1ccc2c(c1)nc(CO)n2-c1cccc(N)c1,test_scaffolds
Nc1cccc(-n2c(CO)nc3cc(O)ccc32)c1,test_scaffolds
COc1cc2nc(CO)n(-c3cccc(N)c3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(CO)n2-c1cccc(N)c1,test_scaffolds
Nc1cccc(-n2c(CO)nc3cc(N)ccc32)c1,test_scaffolds
Nc1cccc(-n2c(CO)nc3ccc(F)c(F)c32)c1,test_scaffolds
Nc1cccc(-n2c(CO)nc3cccc(F)c32)c1,test_scaffolds
Nc1cccc(-n2c(CO)nc3ccc(F)cc32)c1,test_scaffolds
Nc1cccc(-n2c(CO)nc3cc(F)ccc32)c1,test_scaffolds
COc1ccc2c(c1)nc(CO)n2-c1ccccc1F,test_scaffolds
OCc1nc2cc(O)ccc2n1-c1ccccc1F,test_scaffolds
OCc1nc2ccc(F)c(F)c2n1-c1ccccc1F,test_scaffolds
OCc1nc2cccc(F)c2n1-c1ccccc1F,test_scaffolds
OCc1nc2ccc(F)cc2n1-c1ccccc1F,test_scaffolds
OCc1nc2cc(F)ccc2n1-c1ccccc1F,test_scaffolds
COc1ccc2c(c1)nc(CO)n2-c1ccc(F)cc1,test_scaffolds
OCc1nc2cc(O)ccc2n1-c1ccc(F)cc1,test_scaffolds
OCc1nc2ccc(F)c(F)c2n1-c1ccc(F)cc1,test_scaffolds
OCc1nc2cccc(F)c2n1-c1ccc(F)cc1,test_scaffolds
OCc1nc2ccc(F)cc2n1-c1ccc(F)cc1,test_scaffolds
OCc1nc2cc(F)ccc2n1-c1ccc(F)cc1,test_scaffolds
COc1ccc2c(c1)nc(CO)n2-c1cccc(F)c1,test_scaffolds
OCc1nc2cc(O)ccc2n1-c1cccc(F)c1,test_scaffolds
OCc1nc2ccc(F)c(F)c2n1-c1cccc(F)c1,test_scaffolds
OCc1nc2cccc(F)c2n1-c1cccc(F)c1,test_scaffolds
OCc1nc2ccc(F)cc2n1-c1cccc(F)c1,test_scaffolds
OCc1nc2cc(F)ccc2n1-c1cccc(F)c1,test_scaffolds
COc1ccc2c(c1)nc(CO)n2-c1cccc(C#N)c1,test_scaffolds
N#Cc1cccc(-n2c(CO)nc3ccc(F)c(F)c32)c1,test_scaffolds
N#Cc1cccc(-n2c(CO)nc3cccc(F)c32)c1,test_scaffolds
N#Cc1cccc(-n2c(CO)nc3ccc(F)cc32)c1,test_scaffolds
N#Cc1cccc(-n2c(CO)nc3cc(F)ccc32)c1,test_scaffolds
COc1ccc2c(c1)nc(CO)n2-c1ccc(C#N)cc1,test_scaffolds
N#Cc1ccc(-n2c(CO)nc3ccc(F)c(F)c32)cc1,test_scaffolds
N#Cc1ccc(-n2c(CO)nc3cccc(F)c32)cc1,test_scaffolds
N#Cc1ccc(-n2c(CO)nc3ccc(F)cc32)cc1,test_scaffolds
N#Cc1ccc(-n2c(CO)nc3cc(F)ccc32)cc1,test_scaffolds
OCc1nc2ccccc2n1-c1cccc(C(F)(F)F)c1,test_scaffolds
OCc1nc2ccccc2n1-c1ccc(C(F)(F)F)cc1,test_scaffolds
COC(=O)Cc1ccc(-n2c(CO)nc3ccccc32)cc1,test_scaffolds
COc1ccc2c(c1)nc(C(C)O)n2-c1ccccc1,test_scaffolds
CC(O)c1nc2cc(O)ccc2n1-c1ccccc1,test_scaffolds
COc1cc2nc(C(C)O)n(-c3ccccc3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(C(C)O)n2-c1ccccc1,test_scaffolds
CC(O)c1nc2ccc(F)c(F)c2n1-c1ccccc1,test_scaffolds
CC(O)c1nc2cccc(F)c2n1-c1ccccc1,test_scaffolds
CC(O)c1nc2ccc(F)cc2n1-c1ccccc1,test_scaffolds
CC(O)c1nc2cc(F)ccc2n1-c1ccccc1,test_scaffolds
CC(O)c1nc2ccccc2n1-c1ccccc1N,test_scaffolds
COc1ccc2c(c1)nc(C(C)O)n2-c1ccccc1N,test_scaffolds
CC(O)c1nc2cc(O)ccc2n1-c1ccccc1N,test_scaffolds
CC(O)c1nc2cc(N)ccc2n1-c1ccccc1N,test_scaffolds
CC(O)c1nc2ccc(F)c(F)c2n1-c1ccccc1N,test_scaffolds
CC(O)c1nc2cccc(F)c2n1-c1ccccc1N,test_scaffolds
CC(O)c1nc2ccc(F)cc2n1-c1ccccc1N,test_scaffolds
CC(O)c1nc2cc(F)ccc2n1-c1ccccc1N,test_scaffolds
CC(O)c1nc2ccccc2n1-c1cccc(N)c1,test_scaffolds
COc1ccc2c(c1)nc(C(C)O)n2-c1cccc(N)c1,test_scaffolds
CC(O)c1nc2cc(O)ccc2n1-c1cccc(N)c1,test_scaffolds
CC(O)c1nc2cc(N)ccc2n1-c1cccc(N)c1,test_scaffolds
CC(O)c1nc2ccc(F)c(F)c2n1-c1cccc(N)c1,test_scaffolds
CC(O)c1nc2cccc(F)c2n1-c1cccc(N)c1,test_scaffolds
CC(O)c1nc2ccc(F)cc2n1-c1cccc(N)c1,test_scaffolds
CC(O)c1nc2cc(F)ccc2n1-c1cccc(N)c1,test_scaffolds
CC(O)c1nc2ccccc2n1-c1ccccc1F,test_scaffolds
COc1ccc2c(c1)nc(C(C)O)n2-c1ccccc1F,test_scaffolds
CC(O)c1nc2cc(O)ccc2n1-c1ccccc1F,test_scaffolds
CC(O)c1nc2ccc(F)c(F)c2n1-c1ccccc1F,test_scaffolds
CC(O)c1nc2cccc(F)c2n1-c1ccccc1F,test_scaffolds
CC(O)c1nc2ccc(F)cc2n1-c1ccccc1F,test_scaffolds
CC(O)c1nc2cc(F)ccc2n1-c1ccccc1F,test_scaffolds
CC(O)c1nc2ccccc2n1-c1ccc(F)cc1,test_scaffolds
COc1ccc2c(c1)nc(C(C)O)n2-c1ccc(F)cc1,test_scaffolds
CC(O)c1nc2cc(O)ccc2n1-c1ccc(F)cc1,test_scaffolds
CC(O)c1nc2ccc(F)c(F)c2n1-c1ccc(F)cc1,test_scaffolds
CC(O)c1nc2cccc(F)c2n1-c1ccc(F)cc1,test_scaffolds
CC(O)c1nc2ccc(F)cc2n1-c1ccc(F)cc1,test_scaffolds
CC(O)c1nc2cc(F)ccc2n1-c1ccc(F)cc1,test_scaffolds
CC(O)c1nc2ccccc2n1-c1cccc(F)c1,test_scaffolds
COc1ccc2c(c1)nc(C(C)O)n2-c1cccc(F)c1,test_scaffolds
CC(O)c1nc2cc(O)ccc2n1-c1cccc(F)c1,test_scaffolds
CC(O)c1nc2ccc(F)c(F)c2n1-c1cccc(F)c1,test_scaffolds
CC(O)c1nc2cccc(F)c2n1-c1cccc(F)c1,test_scaffolds
CC(O)c1nc2ccc(F)cc2n1-c1cccc(F)c1,test_scaffolds
CC(O)c1nc2cc(F)ccc2n1-c1cccc(F)c1,test_scaffolds
CC(O)c1nc2ccccc2n1-c1cccc(C#N)c1,test_scaffolds
COc1ccc2c(c1)nc(C(C)O)n2-c1cccc(C#N)c1,test_scaffolds
CC(O)c1nc2ccc(F)c(F)c2n1-c1cccc(C#N)c1,test_scaffolds
CC(O)c1nc2cccc(F)c2n1-c1cccc(C#N)c1,test_scaffolds
CC(O)c1nc2ccc(F)cc2n1-c1cccc(C#N)c1,test_scaffolds
CC(O)c1nc2cc(F)ccc2n1-c1cccc(C#N)c1,test_scaffolds
CC(O)c1nc2ccccc2n1-c1ccc(C#N)cc1,test_scaffolds
COc1ccc2c(c1)nc(C(C)O)n2-c1ccc(C#N)cc1,test_scaffolds
CC(O)c1nc2ccc(F)c(F)c2n1-c1ccc(C#N)cc1,test_scaffolds
CC(O)c1nc2cccc(F)c2n1-c1ccc(C#N)cc1,test_scaffolds
CC(O)c1nc2ccc(F)cc2n1-c1ccc(C#N)cc1,test_scaffolds
CC(O)c1nc2cc(F)ccc2n1-c1ccc(C#N)cc1,test_scaffolds
NC(=O)Nc1ccc(COCc2ccccc2)cc1,test_scaffolds
C#CCOc1ccc(F)cc1NC(=O)NC(C)Cn1cncn1,test_scaffolds
O=C(Nc1ccc(Br)c(F)c1)N(CCO)C1CC1,test_scaffolds
O=C(Nc1ccc(Br)c(F)c1)NC1CCC(O)CC1,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1ccc(F)cc1OC(F)F,test_scaffolds
O=C(Nc1ccc(OC2CCCC2)c(F)c1)N1CCC(CO)CC1,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1ccc(OC2CCCC2)c(F)c1,test_scaffolds
Cn1cc(NC(=O)Nc2c(F)cc(Br)cc2F)cn1,test_scaffolds
O=C(Nc1c(F)cc(Br)cc1F)NC1CCC(O)CC1,test_scaffolds
CC(NC(=O)Nc1c(F)cc(Br)cc1F)C1CCCO1,test_scaffolds
C#CCOc1cc(F)ccc1NC(=O)N(CCC#N)C1CC1,test_scaffolds
C#CCOc1cc(F)ccc1NC(=O)NCc1ccnc(C)n1,test_scaffolds
Cc1nccc(CNC(=O)Nc2ccc(OC(C)C)c(C)c2)n1,test_scaffolds
CSc1ccc(NC(=O)N(CCO)C2CC2)cc1F,test_scaffolds
CSc1ccc(NC(=O)Nc2cnn(C)c2)cc1F,test_scaffolds
O=C(Nc1ccc(F)cc1OC(F)F)NC1CCC(O)CC1,test_scaffolds
COCc1csc(NC(=O)N2CCc3ccccc3C2)n1,test_scaffolds
COCc1csc(NC(=O)N(C)C(C)c2cccnc2)n1,test_scaffolds
CCc1csc(NC(=O)N2CCN(C(C)c3cccnc3)CC2)n1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)Nc1cccc(Oc2ccccn2)c1,test_scaffolds
CC(C)Cn1cc(NC(=O)NCc2cccs2)cn1,test_scaffolds
Cc1ccccc1NC(=O)CCn1nnnc1-c1ccccn1,test_scaffolds
COCc1cccc(NC(=O)Nc2cnn(CC(C)C)c2)c1,test_scaffolds
CCCOC1CCCN(C(=O)Nc2cnn(CC(C)C)c2)CC1,test_scaffolds
O=C(Nc1ccc(F)c(Br)c1)NC1CCC(O)CC1,test_scaffolds
Cc1ccc(C)c(C(O)Cn2nc(C(N)=O)ccc2=O)c1,test_scaffolds
Cc1cc(NC(=O)CCn2ccnc2-c2ccncc2)no1,test_scaffolds
CCc1cc(NC(=O)c2ncoc2-c2ccccc2Cl)[nH]n1,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)N3CCCC(CO)C3)ccc21,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)N3CCC(C)CC3)ccc21,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)N3CC(C)CC(C)C3)ccc21,test_scaffolds
O=C(NCc1ccccc1CO)C1COc2ccccc21,test_scaffolds
CCc1nc(C)ncc1C(=O)Nc1cc(Cl)ccc1O,test_scaffolds
O=C(Nc1cc(Cl)ccc1O)c1ccc(-n2cncn2)c(F)c1,test_scaffolds
CCc1cc(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)[nH]n1,test_scaffolds
CC(C)Nc1ncccc1C(=O)Nc1ccc(-c2nc[nH]n2)cc1,test_scaffolds
CC(Nc1ccc2c(c1)CC(=O)N2)c1ccc(C#N)cc1,test_scaffolds
Cc1noc(CCCNC(=O)c2cccnc2NC(C)C)n1,test_scaffolds
O=C(CC1OCCc2ccccc21)Nc1c(O)cccc1F,test_scaffolds
Cc1noc(C)c1CSc1nnc(C2CCCCO2)n1N,test_scaffolds
Cc1cc(C(=O)NCC(=O)Nc2cccc3[nH]cnc23)c(C)o1,test_scaffolds
C#CCOc1ccc(C(=O)NCC(C)(O)c2cccs2)cc1,test_scaffolds
CCc1cnc(CNC(=O)NCc2cccc(Cl)c2)s1,test_scaffolds
N#CCc1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
CC(O)(CNC(=O)C1Cc2ccccc2O1)c1cccs1,test_scaffolds
COc1cc2nc(C#N)n(-c3ccccc3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(C#N)n2-c1ccccc1,test_scaffolds
CCOC(=O)c1cccc2nc(C#N)n(-c3ccccc3)c12,test_scaffolds
N#Cc1nc2cc(C(F)(F)F)ccc2n1-c1ccccc1,test_scaffolds
N#Cc1nc2ccc(F)c(F)c2n1-c1ccccc1,test_scaffolds
COc1cc(CNC(=O)NCc2nc(C)cs2)c2ccccc2n1,test_scaffolds
N#CCc1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1,test_scaffolds
Cc1cnc(CNC(=O)NCc2ccc(F)cc2C(F)(F)F)s1,test_scaffolds
Cc1cc(C(C)(O)CNC(=O)CCC2CCCO2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)NCC(C)Sc2ccccc2)no1,test_scaffolds
COc1ccc2c(c1)nc(C#N)n2-c1ccccc1N,test_scaffolds
N#Cc1nc2cc(O)ccc2n1-c1ccccc1N,test_scaffolds
COC1CCCCC1NC(=O)NCc1ccc(-n2ccnc2)c(F)c1,test_scaffolds
COc1cc2nc(C#N)n(-c3ccccc3N)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(C#N)n2-c1ccccc1N,test_scaffolds
N#Cc1nc2ccc(F)c(F)c2n1-c1ccccc1N,test_scaffolds
N#Cc1nc2cccc(F)c2n1-c1ccccc1N,test_scaffolds
N#Cc1nc2ccc(F)cc2n1-c1ccccc1N,test_scaffolds
N#Cc1nc2cc(F)ccc2n1-c1ccccc1N,test_scaffolds
COc1ccc2c(c1)nc(C#N)n2-c1cccc(N)c1,test_scaffolds
N#Cc1nc2cc(O)ccc2n1-c1cccc(N)c1,test_scaffolds
COc1cc2nc(C#N)n(-c3cccc(N)c3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(C#N)n2-c1cccc(N)c1,test_scaffolds
N#Cc1nc2ccc(F)c(F)c2n1-c1cccc(N)c1,test_scaffolds
N#Cc1nc2cccc(F)c2n1-c1cccc(N)c1,test_scaffolds
N#Cc1nc2ccc(F)cc2n1-c1cccc(N)c1,test_scaffolds
N#Cc1nc2cc(F)ccc2n1-c1cccc(N)c1,test_scaffolds
COc1ccc2c(c1)nc(C#N)n2-c1ccccc1F,test_scaffolds
N#Cc1nc2cc(O)ccc2n1-c1ccccc1F,test_scaffolds
COc1cc2nc(C#N)n(-c3ccccc3F)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(C#N)n2-c1ccccc1F,test_scaffolds
N#Cc1nc2cc(N)ccc2n1-c1ccccc1F,test_scaffolds
N#Cc1nc2ccc(F)c(F)c2n1-c1ccccc1F,test_scaffolds
N#Cc1nc2cccc(F)c2n1-c1ccccc1F,test_scaffolds
N#Cc1nc2ccc(F)cc2n1-c1ccccc1F,test_scaffolds
N#Cc1nc2cc(F)ccc2n1-c1ccccc1F,test_scaffolds
COc1ccc2c(c1)nc(C#N)n2-c1ccc(F)cc1,test_scaffolds
N#Cc1nc2cc(O)ccc2n1-c1ccc(F)cc1,test_scaffolds
COc1cc2nc(C#N)n(-c3ccc(F)cc3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(C#N)n2-c1ccc(F)cc1,test_scaffolds
N#Cc1nc2cc(N)ccc2n1-c1ccc(F)cc1,test_scaffolds
N#Cc1nc2ccc(F)c(F)c2n1-c1ccc(F)cc1,test_scaffolds
N#Cc1nc2cccc(F)c2n1-c1ccc(F)cc1,test_scaffolds
N#Cc1nc2ccc(F)cc2n1-c1ccc(F)cc1,test_scaffolds
N#Cc1nc2cc(F)ccc2n1-c1ccc(F)cc1,test_scaffolds
COc1ccc2c(c1)nc(C#N)n2-c1cccc(F)c1,test_scaffolds
N#Cc1nc2cc(O)ccc2n1-c1cccc(F)c1,test_scaffolds
COc1cc2nc(C#N)n(-c3cccc(F)c3)c2cc1OC,test_scaffolds
COC(=O)c1ccc2c(c1)nc(C#N)n2-c1cccc(F)c1,test_scaffolds
N#Cc1nc2cc(N)ccc2n1-c1cccc(F)c1,test_scaffolds
N#Cc1nc2ccc(F)c(F)c2n1-c1cccc(F)c1,test_scaffolds
N#Cc1nc2cccc(F)c2n1-c1cccc(F)c1,test_scaffolds
N#Cc1nc2ccc(F)cc2n1-c1cccc(F)c1,test_scaffolds
N#Cc1nc2cc(F)ccc2n1-c1cccc(F)c1,test_scaffolds
O=C(NCCOc1cccc(F)c1)N1CCN(Cc2ccon2)CC1,test_scaffolds
COc1ccc2c(c1)nc(C#N)n2-c1cccc(C#N)c1,test_scaffolds
N#Cc1cccc(-n2c(C#N)nc3cc(N)ccc32)c1,test_scaffolds
N#Cc1cccc(-n2c(C#N)nc3ccc(F)c(F)c32)c1,test_scaffolds
N#Cc1cccc(-n2c(C#N)nc3cccc(F)c32)c1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)NCc2ncc(C)s2)c1,test_scaffolds
N#Cc1cccc(-n2c(C#N)nc3ccc(F)cc32)c1,test_scaffolds
N#Cc1cccc(-n2c(C#N)nc3cc(F)ccc32)c1,test_scaffolds
Cc1cc(C(C)(O)CNC(=O)NCc2cccc(C#N)c2)c(C)o1,test_scaffolds
COc1ccc2c(c1)nc(C#N)n2-c1ccc(C#N)cc1,test_scaffolds
N#Cc1cccc(CNC(=O)N2CCCC3CCCC32)c1,test_scaffolds
N#Cc1ccc(-n2c(C#N)nc3cc(N)ccc32)cc1,test_scaffolds
N#Cc1ccc(-n2c(C#N)nc3ccc(F)c(F)c32)cc1,test_scaffolds
N#Cc1ccc(-n2c(C#N)nc3cccc(F)c32)cc1,test_scaffolds
N#Cc1ccc(-n2c(C#N)nc3ccc(F)cc32)cc1,test_scaffolds
N#Cc1ccc(-n2c(C#N)nc3cc(F)ccc32)cc1,test_scaffolds
Cn1cc(C(O)CNC(=O)NCc2ncc(-c3ccccc3)o2)cn1,test_scaffolds
CC(O)(CNC(=O)NC1CCc2cc(Cl)ccc21)c1ccco1,test_scaffolds
COc1ccccc1C1(CNC(=O)NCC(C)(O)c2ccco2)CC1,test_scaffolds
O=C(NCCCOC1CCOCC1)NCc1csc2ccccc12,test_scaffolds
CC(O)(CNC(=O)NCc1csc2ccccc12)c1ccco1,test_scaffolds
CSc1ccc(CNC(=O)NCc2ncc(C)s2)cc1,test_scaffolds
Cc1ncc(CNC(=O)N2CCN(Cc3ccon3)CC2)s1,test_scaffolds
COC(=O)Cc1ccc(-n2c(C#N)nc3ccccc32)cc1,test_scaffolds
O=C(NCC(O)c1ccco1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
COCC1CN(C(=O)NCC2(c3ccc(Cl)cc3)CC2)CCO1,test_scaffolds
CN(CCc1cccs1)C(=O)NCc1csc(C2CC2)n1,test_scaffolds
COCC1CN(C(=O)NCC2(c3ccccc3F)CC2)CCO1,test_scaffolds
Cc1nc(CN(C)C(=O)NCC(C)Cc2cccs2)cs1,test_scaffolds
CC(CNC(=O)NCC1CN2CCCC2CO1)Cc1cccs1,test_scaffolds
CC(NC(=O)NCC(C)(O)c1ccco1)c1csc(C2CC2)n1,test_scaffolds
N#Cc1ccc(F)c(CNC(=O)NCCS(=O)c2ccccc2)c1,test_scaffolds
O=C1CSc2ccc(NC(=O)NCCCc3ccccc3)cc2N1,test_scaffolds
CC1CCCN(C(=O)Nc2ccc3c(c2)NC(=O)CS3)C1,test_scaffolds
O=C1CSc2ccc(NC(=O)N3CCc4ccccc4C3)cc2N1,test_scaffolds
CC1(C)CN(C(=O)Nc2ccccc2N2CCCC2=O)CCO1,test_scaffolds
CCOC1CC(NC(=O)NC(C)Cc2c(C)nn(C)c2C)C1(C)C,test_scaffolds
COc1ccccc1-c1ccc(C(C)NC(=O)c2n[nH]c(=O)[nH]2)cc1,test_scaffolds
CCc1cnc(CNC(=O)NCc2ccc(-c3ccn[nH]3)cc2)s1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)NCC(O)c3ccco3)cc2)cs1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)NCCCO)cc2)cs1,test_scaffolds
CN(CCc1cccs1)C(=O)NC1CC(=O)N(CC(F)(F)F)C1,test_scaffolds
CCc1cc(CNC(=O)NCCc2c[nH]c3c(C)cccc23)on1,test_scaffolds
COc1cccc(F)c1C(C)NC(=O)NCc1ccc(C#N)cc1F,test_scaffolds
CC(CNC(=O)NCC(O)c1cccs1)c1ccc(F)cc1F,test_scaffolds
CC(CNC(=O)N1CCOC(C)C1)Cc1cccs1,test_scaffolds
Cc1nsc(NC(=O)c2cncn2-c2ccccc2)n1,test_scaffolds
Cn1cc(Br)cc1C(=O)Nc1cnccc1C(N)=O,test_scaffolds
O=C(Cc1ccccc1O)Nc1cc(C2CCOCC2)[nH]n1,test_scaffolds
Cc1nc2cc(NC(=O)Cc3cccc(O)c3)ccc2n1C,test_scaffolds
Cc1ccc(N2CCCC(N3CCN(CC(F)F)CC3)C2=O)cc1,test_scaffolds
Cc1ccc(C2CN(CCC(=O)N3CCOCC3)CCO2)c(C)c1,test_scaffolds
CC(c1ccc(Cl)cc1)N1CCN(CCS(N)(=O)=O)CC1,test_scaffolds
C#CCN(CC(=O)Nc1c(C)n[nH]c1C)Cc1cccc(C)n1,test_scaffolds
Cn1c(C(C#N)C(=O)CCc2nc(C3CC3)no2)nc2ccccc21,test_scaffolds
Cc1cc(-n2cncn2)ccc1C(=O)Oc1cccc(-c2nnco2)c1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)c2ccc(-c3ccccc3)n2C)n1,test_scaffolds
O=C(OCC#Cc1ccccc1)C1CCCN(C(=O)c2ccncc2)C1,test_scaffolds
Cc1nn(C)c(C)c1CC(C)C(=O)OC1CCCC1n1cccn1,test_scaffolds
CN1C(=O)CCC(C(=O)OCCCn2cccn2)C1c1cccs1,test_scaffolds
O=C(OCC1CCCO1)c1ncoc1-c1ccccc1Cl,test_scaffolds
Cc1nc(-c2cccc(C(=O)OCC(N)=O)c2)cs1,test_scaffolds
NC(=O)NCCCOC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
CN(C(=O)Nc1cccc(C(=O)NC2CC2)c1)C1CCCCC1,test_scaffolds
NC(=O)N1CCCC1COC(=O)c1cc(F)cc(Br)c1,test_scaffolds
O=C(OCCC#Cc1ccccc1)C1CCCOC1,test_scaffolds
Cc1nc(COC(=O)c2ccsc2)sc1C,test_scaffolds
N#CCC1(COC(=O)C2CC2c2ccc(F)cc2)CC1,test_scaffolds
Cc1nc(C)c(CC(=O)Oc2cc(Cl)ccc2C)c(=O)[nH]1,test_scaffolds
NC(=O)c1c(Cl)cccc1NC(=O)c1ncoc1-c1ccco1,test_scaffolds
Cc1ccnc2nc(C(=O)Nc3cc(Cl)c(Cl)cn3)nn12,test_scaffolds
c1ccc(C2c3cccn3CCN2Cc2nnc(-c3ccco3)o2)cc1,test_scaffolds
O=C(Cn1cnnn1)Nc1cc(-c2ccccc2)ns1,test_scaffolds
CCC(C)(NCc1nnnn1C1CC1)c1nccs1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Nc2cc(F)cc(F)c2)CC1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)NCC(C)c1ccsc1,test_scaffolds
Cc1nc(NC(=O)c2nc3nccc(C)n3n2)ccc1Br,test_scaffolds
O=C(Nc1nc(C2CC2)cs1)N1CCC(CCO)C1,test_scaffolds
CNc1nc(CNC(=O)Nc2cccc(-c3nnco3)c2)cs1,test_scaffolds
CCOC(=O)c1cc(NC(=O)Nc2ccccn2)c[nH]1,test_scaffolds
Cc1ccc(N2CCCC2)c(C(=O)N2CCC(NC(N)=O)CC2)c1,test_scaffolds
Cc1noc(C(F)(F)F)c1C(=O)Nc1cccc(C#N)c1,test_scaffolds
CC(C)Sc1ccccc1C(=O)NCC(C)(O)c1cnn(C)c1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)NCC(C)(O)CN2CCOCC2)c1,test_scaffolds
CNC(=O)c1cccc(NC(=O)Nc2cnn(CC(F)F)c2)c1,test_scaffolds
CS(=O)(=O)c1nccn1Cc1nc(Cc2ccccc2)no1,test_scaffolds
O=c1[nH]c(=O)n(Cc2coc(-c3cccs3)n2)cc1Cl,test_scaffolds
CCC(Cc1ccc(C)cc1)NC(=O)c1nccnc1C(N)=O,test_scaffolds
NC(=O)c1nccnc1C(=O)NC1CC(c2cccc(Cl)c2)C1,test_scaffolds
CC(C)NC(=O)NC(C)c1ccc(-c2ccncc2)cc1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)N(C)Cc2nccs2)cc1F,test_scaffolds
Cc1noc(C)c1N(C)C(=O)c1cccc(N(C)C)c1,test_scaffolds
CCOc1ccccc1C(=O)N(C)c1c(C)noc1C,test_scaffolds
CN(CC(C)(C)O)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
Cc1ccc(C)c(CN(C)Cc2nnc3ccccn23)c1,test_scaffolds
CCCN(CC(F)F)C(=O)c1cnc2ccccc2c1OC,test_scaffolds
COc1ncc(C)cc1NC(=O)c1cc(-n2cccn2)ccn1,test_scaffolds
COCC(NC(=O)c1cccc2ncccc12)c1ccc(C)o1,test_scaffolds
CC1CCN(C(=O)c2nccnc2N)C1c1cccc(F)c1,test_scaffolds
CC1CCN(C(=O)Cn2cnnn2)C1c1cccc(F)c1,test_scaffolds
CC(C)(C)N1CC(NC(=O)CCCSc2ccccc2)CC1=O,test_scaffolds
CC(C)C(C)Nc1ccc(Cl)c(C(=O)N(C)Cc2cnccn2)c1,test_scaffolds
N#CCCN(C(=O)NCCc1ccccn1)C1CC1,test_scaffolds
Cc1ccc2nc(C3CC3)cc(C(=O)N3CCOCC3(C)C)c2c1,test_scaffolds
COCC(NC(=O)NC(C)c1nc(C)cs1)c1ccc(C)o1,test_scaffolds
COc1cccc(C(=O)OC2CCN(CC(F)(F)F)CC2)c1,test_scaffolds
O=C(OC1CCN(CC(F)(F)F)CC1)c1ccccc1,test_scaffolds
O=C(Nc1cc2c(cc1Cl)OCCO2)N1CCCC(CO)C1,test_scaffolds
CC1CCN(C(=O)Nc2cc3c(cc2Cl)OCCO3)CC1,test_scaffolds
CC1CCCN(C(=O)Nc2cc3c(cc2Cl)OCCCO3)C1,test_scaffolds
CC(CO)NC(=O)Nc1ccccc1-c1cccs1,test_scaffolds
O=C(Nc1ccc(C(=O)NC2CC2)cc1)NC1CCC(O)CC1,test_scaffolds
O=C(NC1CC1)c1ccc(NC(=O)N2CCCC(CO)C2)cc1,test_scaffolds
CC1CCN(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)CC1,test_scaffolds
CC1CC(C)CN(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)C1,test_scaffolds
CN(C(=O)Nc1ccc(C(=O)NC2CC2)cc1)C1CCCCC1,test_scaffolds
O=C(Nc1ccc(OCC(F)(F)F)cc1)N(CCO)C1CC1,test_scaffolds
CCC1CCCCC1NC(=O)Nc1ccccc1S(C)(=O)=O,test_scaffolds
CC(C)CCN(C(=O)Nc1ccccc1S(C)(=O)=O)C1CC1,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)N(CCO)C1CC1,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)N(Cc1ccccc1)C1CC1,test_scaffolds
CN(CCOc1ccccc1)C(=O)Nc1ccccc1S(C)(=O)=O,test_scaffolds
CN(C(=O)Nc1ccccc1S(C)(=O)=O)C1CCCCC1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)N(CCO)C2CC2)c(C(F)(F)F)c1,test_scaffolds
CCCN(CC1CC1)C(=O)Nc1ccc(NC(=O)C2CC2)cc1,test_scaffolds
NC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
O=C(Nc1ccc(NC(=O)N(CCO)C2CC2)cc1)c1ccco1,test_scaffolds
C#Cc1cccc(NC(=O)NCc2cc(Cl)c3c(c2)OCCO3)c1,test_scaffolds
C#Cc1cccc(NC(=O)NC2CCSc3c(F)cccc32)c1,test_scaffolds
C#Cc1cccc(NC(=O)NCCc2cc(C)ccc2OC)c1,test_scaffolds
C#Cc1cccc(NC(=O)N(Cc2ccccc2)C2CC2)c1,test_scaffolds
C#Cc1cccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)c1,test_scaffolds
C#Cc1cccc(NC(=O)N(Cc2ccc(F)cc2)C2CC2)c1,test_scaffolds
O=C(NCCCn1cccn1)Nc1cccc(C#Cc2ccccc2)c1,test_scaffolds
CC1CC1C(=O)OC1CCCN(C(=O)OC(C)(C)C)C1,test_scaffolds
COc1ccc(NC(=O)N(CCO)C2CC2)cc1OC(F)F,test_scaffolds
CCC1CCCCC1NC(=O)Nc1ccc(F)c(NC(C)=O)c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)N(CCO)C2CC2)ccc1F,test_scaffolds
CC(=O)Nc1cc(NC(=O)N(Cc2ccccc2)C2CC2)ccc1F,test_scaffolds
CC(=O)Nc1cc(NC(=O)N(C)C2CCCCC2)ccc1F,test_scaffolds
Cc1ccccc1CNC(=O)Nc1cccc(-c2nnc3n2CCC3)c1,test_scaffolds
O=C1CN(C(=O)Nc2cccc(-c3nnc4n3CCC4)c2)CCN1,test_scaffolds
Cc1ccc(CNC(=O)Nc2cccc(-c3nnc4n3CCC4)c2)cc1,test_scaffolds
O=C(Nc1cccc(-c2nnc3n2CCC3)c1)N1CCCC1,test_scaffolds
CC(NC(=O)Nc1cccc(-c2nnc3n2CCC3)c1)c1ccccc1,test_scaffolds
O=C1CN(C(=O)Nc2ccc(-c3nnnn3C3CC3)cc2)CCN1,test_scaffolds
CC(C)CC(=O)Nc1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
CCC1CCCCC1NC(=O)Nc1ccc(OC)c(NC(C)=O)c1,test_scaffolds
COc1ccc(NC(=O)N(C)C2CCCC(C)C2)cc1NC(C)=O,test_scaffolds
Cc1ccc(NC(=O)NC(C)C2CCCO2)cc1Br,test_scaffolds
Cc1ccc(NC(=O)NCC(=O)N2CCCC2)cc1Br,test_scaffolds
Cc1nc2ccc(NC(=O)NC3CCCC(C)C3)cc2o1,test_scaffolds
COCCN(CC(C)C)C(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
CCOC(=O)CCCNC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
Cc1nc2ccc(NC(=O)NCCCNS(C)(=O)=O)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)N(C)Cc3nccn3C(F)F)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)NCCCC(C)C)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)NCCOCC(F)(F)F)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)NCCC(=O)NC(C)C)cc2o1,test_scaffolds
CCCNC(=O)CNC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
Cc1nc2ccc(NC(=O)N3CCCC3c3cccn3C)cc2o1,test_scaffolds
CC(=O)NCCNC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
CCCN(CCO)C(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
Cc1nc2ccc(NC(=O)NC3CCC(C)CC3)cc2o1,test_scaffolds
CCCN(CC1CC1)C(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
COCC(C)NC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
CCOCCCNC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
Cc1nc2ccc(NC(=O)NCCC(C)C)cc2o1,test_scaffolds
CCCCN(C)C(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
Cc1nc2ccc(NC(=O)NCc3ccccn3)cc2o1,test_scaffolds
CCCCCNC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCCOc2cccc(F)c2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(C)C2CCCC(C)C2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCCOc2ccccc2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(CC(C)C)C2CC2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCCc2cccc(F)c2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NC2CCCCC2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCC(O)c2ccc(F)cc2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(Cc2ccccc2)C2CC2)c1C,test_scaffolds
COC(CNC(=O)Nc1cccc(NC(C)=O)c1C)c1ccccc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCCc2cccc(Cl)c2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(C)CCOc2ccccc2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NC2CCC(C)CC2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NC2CCCCC2C)c1C,test_scaffolds
COc1ccc(CCNC(=O)Nc2cccc(NC(C)=O)c2C)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCC2CCCO2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(C)C2CCCCC2)c1C,test_scaffolds
Cc1cc(NC(=O)Nn2cnc3ccccc32)n(Cc2ccccc2)n1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)N(C)C2CCCC(C)C2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)N(CCO)C2CC2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NCC(O)c2ccccc2F)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NCC(O)c2ccc(F)cc2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)N(Cc2ccccc2)C2CC2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)N(C)C2CCCCC2)c1,test_scaffolds
O=C1CCc2cc(NC(=O)NCC3(c4ccccc4)CCC3)ccc2N1,test_scaffolds
O=C1CCc2cc(NC(=O)NC3CCc4ccccc43)ccc2N1,test_scaffolds
CN(CCOc1ccccc1)C(=O)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
O=C1CCc2cc(NC(=O)NCCC3=CCCCC3)ccc2N1,test_scaffolds
O=C1CCc2cc(NC(=O)N3CCCC(O)C3)ccc2N1,test_scaffolds
CC1CCCN(C(=O)Nc2ccc3c(c2)CCC(=O)N3)C1,test_scaffolds
CN(C)c1ccccc1NC(=O)NC1CCSc2c(F)cccc21,test_scaffolds
CCCC(=O)Nc1ccc(OC(=O)C2CCCC2)c(C(C)=O)c1,test_scaffolds
COc1ccccc1CN(CC1CCCO1)S(N)(=O)=O,test_scaffolds
CCOC(=O)c1sc(C=Cc2c(C)nn(CC)c2C)nc1C,test_scaffolds
N#Cc1ccc(-c2ccc(OCC(=O)NC3CCOCC3)cc2)cc1,test_scaffolds
O=C(CSc1nc(-c2cccs2)n[nH]1)NC1CCOCC1,test_scaffolds
O=C(CSc1ncc(-c2ccc(F)cc2)o1)NC1CCOCC1,test_scaffolds
O=C(CSc1nccc(C(F)(F)F)n1)NC1CCOCC1,test_scaffolds
CCc1nc(COc2ccc(S(=O)(=O)N(C)C)cc2)no1,test_scaffolds
CC1CCCN(C(=O)COc2ccc(S(=O)(=O)N(C)C)cc2)C1,test_scaffolds
CC(C)C(=O)Nc1cccc(NC(=O)N(CCO)C2CC2)c1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)N(CCO)C2CC2)c1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)N(Cc2ccccc2)C2CC2)c1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)N(C)CCOc2ccccc2)c1,test_scaffolds
CC(C)NC(=O)Cc1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
CC(C)NC(=O)Cc1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
CCNC(=O)COc1ccc(NC(=O)NC2CCCC(C)C2)cc1,test_scaffolds
CCNC(=O)COc1ccc(NC(=O)N(C)C2CCCCC2)cc1,test_scaffolds
CCC1CCCCC1NC(=O)Nc1ccc(OCC(=O)N(C)C)cc1,test_scaffolds
CC1CCCC(NC(=O)Nc2ccc(OCC(=O)N(C)C)cc2)C1,test_scaffolds
CC1CCCC(N(C)C(=O)Nc2ccc(OCC(=O)N(C)C)cc2)C1,test_scaffolds
CC(C)CN(C(=O)Nc1ccc(OCC(=O)N(C)C)cc1)C1CC1,test_scaffolds
CN(C)C(=O)COc1ccc(NC(=O)NC2CCCCC2)cc1,test_scaffolds
CC1CCC(NC(=O)Nc2ccc(OCC(=O)N(C)C)cc2)CC1,test_scaffolds
CC1CCCCC1NC(=O)Nc1ccc(OCC(=O)N(C)C)cc1,test_scaffolds
CN(C)C(=O)COc1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
CCN(CC)C(=O)COc1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
CNC(=O)c1cccc(NC(=O)N(CCC(C)C)C2CC2)c1C,test_scaffolds
CNC(=O)c1cccc(NC(=O)N(Cc2ccccc2)C2CC2)c1C,test_scaffolds
CNC(=O)c1cccc(NC(=O)N(C)C2CCCCC2)c1C,test_scaffolds
CCC1CCCCC1NC(=O)Nc1ccc(CC(=O)NC)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)N(CCC(C)C)C2CC2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NC(C)C2CCCO2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NCCc2cccc(F)c2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NCCOc2ccc(C)cc2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NCC(O)c2ccccc2F)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NCC(O)c2ccc(F)cc2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NCCc2ccccc2F)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NCCc2cccc(Cl)c2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)N(C)CCOc2ccccc2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NC2CCC(C)CC2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NC2CCCCC2C)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
FC(F)(F)c1nc2c(n1CCN1CCOCC1)CCCC2,test_scaffolds
CC(=O)c1nc2c(n1CCN1CCOCC1)CCCC2,test_scaffolds
N#Cc1nc2c(n1CCN1CCOCC1)CCCC2,test_scaffolds
COc1ccccc1CNC(=O)Cc1cc(C)ccc1C,test_scaffolds
O=C(NCCCN1CCOCC1)Nc1cccc(OC2CCCC2)c1,test_scaffolds
CCCCOc1ccc(OC)cc1NC(=O)NC1CCC(O)CC1,test_scaffolds
COc1ccc(NC(=O)NC2CC2)cc1OCC(F)(F)F,test_scaffolds
COc1ccc(NC(=O)NCC2CCCO2)cc1OCC(F)(F)F,test_scaffolds
CN(C)C(=O)c1ccc(Cl)c(NC(=O)NC2CCCCC2)c1,test_scaffolds
Cc1ccc(C)c(CC(=O)Nc2ccc3c(c2)NC(=O)CS3)c1,test_scaffolds
Cc1cc(NC(=O)NC2CCCC(C)C2)ccc1-n1cnnn1,test_scaffolds
Cc1cc(NC(=O)N(C)C2CCCCC2)ccc1-n1cnnn1,test_scaffolds
COc1cccc2c1OCC(C(=O)N1CCc3sccc3C1)C2,test_scaffolds
CNC(=O)C1CCN(C(=O)Nc2cccc(Cn3cccn3)c2)CC1,test_scaffolds
Cc1ccc(C)c(CC(=O)N(Cc2cccnc2)Cc2ccco2)c1,test_scaffolds
COCc1cccc(NC(=O)N(Cc2ccccc2F)C2CC2)c1,test_scaffolds
COc1ccc(CNC(=O)Cc2cc(C)ccc2C)c(OC)c1OC,test_scaffolds
COCCN(Cc1ccc(C#N)cc1)C(=O)Cc1cc(C)ccc1C,test_scaffolds
COCCOc1cc(NC(=O)N(C)C2CCCCC2)ccc1OC,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)Cc2cc(C)ccc2C)cc1,test_scaffolds
CCCNC(=O)c1cccc(CNC(=O)Cc2cc(C)ccc2C)c1,test_scaffolds
Cc1ccc(C)c(CC(=O)N(Cc2cccnc2)CC2CCCO2)c1,test_scaffolds
CCOC(=O)C(N)c1nc(-c2ccccc2)cs1,test_scaffolds
CCOC(=O)C(N)c1nc2ccccc2cc1C#N,test_scaffolds
CCOC(=O)C(N)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCOC(=O)C(N)c1nc(-c2ccc(F)cc2F)cs1,test_scaffolds
CCOC(=O)C(N)c1nc(-c2cccc(F)c2)cs1,test_scaffolds
CCOC(=O)C(N)c1nc(-c2ccccc2F)cs1,test_scaffolds
CCOC(=O)C(N)c1nc(-c2c(F)cccc2F)cs1,test_scaffolds
CCOC(=O)C(N)c1nc(-c2cc(F)cc(F)c2)cs1,test_scaffolds
CCOC(=O)C(N)c1nc2ccccc2n1-c1ccccc1,test_scaffolds
CCOC(=O)C(N)c1nnc(Sc2ccccc2)n1C,test_scaffolds
CCOC(=O)C(N)c1c2ccccc2nn1-c1ccccc1,test_scaffolds
CCOC(=O)C(N)c1nc2cc(Cl)ccc2o1,test_scaffolds
CCOC(=O)C(N)c1nc2cc(C(C)(C)C)ccc2o1,test_scaffolds
CCOC(=O)C(N)c1nc2cc(OC)ccc2o1,test_scaffolds
CCOC(=O)C(N)c1nc2ccc(Cl)cc2o1,test_scaffolds
CCOC(=O)C(N)c1nc2cc(N(C)C)ccc2o1,test_scaffolds
CCOC(=O)C(N)c1nc2ccc(N(C)C)cc2o1,test_scaffolds
NC(CO)c1nc(-c2ccc(F)cc2F)cs1,test_scaffolds
NC(CO)c1nc(-c2c(F)cccc2F)cs1,test_scaffolds
NC(CO)c1nc(-c2cc(F)cc(F)c2)cs1,test_scaffolds
NC(CO)c1nc(-c2ccc(F)c(F)c2F)cs1,test_scaffolds
COc1ccc2nc(C3COCCN3)sc2c1,test_scaffolds
CCOC(=O)c1ccc2nc(C3COCCN3)sc2c1,test_scaffolds
NC(=O)c1ccc2nc(C3COCCN3)sc2c1,test_scaffolds
COc1ccc2sc(C3COCCN3)nc2c1,test_scaffolds
FC(F)(F)c1ccc2nc(C3COCCN3)sc2c1,test_scaffolds
CN(C)c1ccc2nc(C3COCCN3)sc2c1,test_scaffolds
Brc1ccc2nc(C3COCCN3)sc2c1,test_scaffolds
COc1cccc2sc(C3COCCN3)nc12,test_scaffolds
CCC1CCCCC1NC(=O)Nc1cccc(CN(C)C(C)=O)c1,test_scaffolds
CCN(Cc1ccccc1NC(=O)N(C)C1CCCC(C)C1)C(C)=O,test_scaffolds
CCN(Cc1ccccc1NC(=O)N(CCO)C1CC1)C(C)=O,test_scaffolds
CCC1CCCCC1NC(=O)Nc1ccc(F)c(C(N)=O)c1,test_scaffolds
NC(=O)c1cc(NC(=O)N(Cc2ccccc2F)C2CC2)ccc1F,test_scaffolds
CN(C(=O)Nc1ccc(F)c(C(N)=O)c1)C1CCCCC1,test_scaffolds
COc1ccc(CNC(=O)Cc2cc(C)ccc2C)cc1NC(C)=O,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc(-c3nc(C(C)C)no3)cc2)cn1,test_scaffolds
Cc1ccc(C)c(CC(=O)NCC(=O)N2CCc3sccc3C2)c1,test_scaffolds
Cc1ccc(C)c(CC(=O)NCC(=O)N(C)CCc2ccccn2)c1,test_scaffolds
Cc1ccc(C)c(CC(=O)NC(C)c2nc(C)cs2)c1,test_scaffolds
CC(C)NC(=O)Cc1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
Cc1nc(NC(=O)C(O)c2ccccc2)sc1-c1ccccc1,test_scaffolds
CC1COCCN1C(=O)C1(c2cccc(Cl)c2)CC1,test_scaffolds
CC1COCCN1C(=O)C1(c2cccc(Br)c2)CC1,test_scaffolds
CC1COCCN1C(=O)c1cc(-c2cccs2)nc2ccccc12,test_scaffolds
COC(=O)c1cc(CNC(=O)CCn2cncn2)oc1C,test_scaffolds
COC(=O)c1cc(CNC(=O)c2cccc3ncccc23)oc1C,test_scaffolds
CC(=O)NC(C(=O)Nc1ccc2c(c1)CCC(=O)N2)C1CCCC1,test_scaffolds
CCCn1nc(C(=O)Nc2ccc3c(c2)CCC(=O)N3)ccc1=O,test_scaffolds
CCCCn1nc(C(=O)Nc2ccc3c(c2)CCC(=O)N3)ccc1=O,test_scaffolds
CC1CN(CC(O)COCc2ccccc2)C(c2ccccc2)CO1,test_scaffolds
O=C(CC1OC(=O)c2ccccc21)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
Cc1nc(CN2CC(C)OCC2c2ccccc2)cs1,test_scaffolds
CN1CC(C(=O)Nc2ncc(Cc3cccc(F)c3)s2)CC1=O,test_scaffolds
Cc1ccc(NC(=O)Cc2cn3ccsc3n2)cc1-n1cnnn1,test_scaffolds
Cc1cc(OCc2cccc(C#N)c2)ccc1NC(=O)c1cc[nH]n1,test_scaffolds
COCCOc1ncccc1NC(=O)c1cnn(C)c1C,test_scaffolds
CC1CCCC(N(C)C(=O)Nc2ccccc2SCC(N)=O)C1,test_scaffolds
CCC1CCCCC1NC(=O)Nc1ccc(OCC(N)=O)cc1,test_scaffolds
CC1CCCC(N(C)C(=O)Nc2ccc(OCC(N)=O)cc2)C1,test_scaffolds
CN(C(=O)Nc1ccc(OCC(N)=O)cc1)C1CCCCC1,test_scaffolds
CCC1CCCCC1NC(=O)Nc1ccccc1CC(N)=O,test_scaffolds
CC1CCCC(N(C)C(=O)Nc2ccccc2CC(N)=O)C1,test_scaffolds
Cc1cc(C(=O)N(Cc2ccco2)c2ccccn2)c(C)o1,test_scaffolds
O=C(c1ccoc1)N(Cc1ccco1)c1ccccn1,test_scaffolds
CCOC(=O)C(N)Cc1c(F)ccc2cccnc12,test_scaffolds
CCOC(=O)C(N)Cc1nc(-c2ccccc2)cs1,test_scaffolds
CCOC(=O)C(N)Cc1nc2ccccc2cc1C#N,test_scaffolds
CCOC(=O)C(N)Cc1nc2cnccc2s1,test_scaffolds
CCOC(=O)C(N)Cc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCOC(=O)C(N)Cc1nc(-c2cccc(F)c2)cs1,test_scaffolds
CCOC(=O)C(N)Cc1nc(-c2ccccc2F)cs1,test_scaffolds
CCOC(=O)C(N)Cc1c2c(nn1C)CCCC2,test_scaffolds
CCOC(=O)C(N)Cc1nc2cc(Cl)ccc2o1,test_scaffolds
CCOC(=O)C(N)Cc1nc2cc(C(C)(C)C)ccc2o1,test_scaffolds
CCOC(=O)C(N)Cc1nc2cc(OC)ccc2o1,test_scaffolds
CCOC(=O)C(N)Cc1nc2ccc(Cl)cc2o1,test_scaffolds
CCOC(=O)C(N)Cc1nc2cc(N(C)C)ccc2o1,test_scaffolds
CCOC(=O)C(N)Cc1nc2ccc(N(C)C)cc2o1,test_scaffolds
CCOC(=O)C(N)Cc1ccc(C2CCCC2)cc1,test_scaffolds
CCOC(=O)C(O)c1nc(-c2ccccc2)cs1,test_scaffolds
CCOC(=O)C(O)c1nc2ccccc2cc1C#N,test_scaffolds
CCOC(=O)C(O)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCOC(=O)C(O)c1nc(-c2ccc(F)cc2F)cs1,test_scaffolds
CCOC(=O)C(O)c1nc(-c2cccc(F)c2)cs1,test_scaffolds
CCOC(=O)C(O)c1nc(-c2ccccc2F)cs1,test_scaffolds
CCOC(=O)C(O)c1nc(-c2c(F)cccc2F)cs1,test_scaffolds
CCOC(=O)C(O)c1nc(-c2cc(F)cc(F)c2)cs1,test_scaffolds
CCOC(=O)C(O)c1nc2ccccc2n1-c1ccccc1,test_scaffolds
CCOC(=O)C(O)c1nnc(Sc2ccccc2)n1C,test_scaffolds
CCOC(=O)C(O)c1c2ccccc2nn1-c1ccccc1,test_scaffolds
CCOC(=O)C(O)c1nc2cc(Cl)ccc2o1,test_scaffolds
CCOC(=O)C(O)c1nc2cc(C(C)(C)C)ccc2o1,test_scaffolds
CCOC(=O)C(O)c1nc2cc(OC)ccc2o1,test_scaffolds
CCOC(=O)C(O)c1nc2ccc(Cl)cc2o1,test_scaffolds
CCOC(=O)C(O)c1nc2cc(C(=O)OC)ccc2o1,test_scaffolds
CCOC(=O)C(O)c1nc2cc(N(C)C)ccc2o1,test_scaffolds
CCOC(=O)C(O)c1nc2ccc(N(C)C)cc2o1,test_scaffolds
CCOC(=O)C(O)Cc1c(F)ccc2cccnc12,test_scaffolds
CCOC(=O)C(O)Cc1nc(-c2ccccc2)cs1,test_scaffolds
CCOC(=O)C(O)Cc1nc2ccccc2cc1C#N,test_scaffolds
CCOC(=O)C(O)Cc1nc2cnccc2s1,test_scaffolds
CCOC(=O)C(O)Cc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCOC(=O)C(O)Cc1nc(-c2cccc(F)c2)cs1,test_scaffolds
CCOC(=O)C(O)Cc1nc(-c2ccccc2F)cs1,test_scaffolds
CCOC(=O)C(O)Cc1c2c(nn1C)CCCC2,test_scaffolds
CCOC(=O)C(O)Cc1nc2cc(Cl)ccc2o1,test_scaffolds
CCOC(=O)C(O)Cc1nc2cc(C(C)(C)C)ccc2o1,test_scaffolds
CCOC(=O)C(O)Cc1nc2cc(OC)ccc2o1,test_scaffolds
CCOC(=O)C(O)Cc1nc2ccc(Cl)cc2o1,test_scaffolds
CCOC(=O)C(O)Cc1nc2ccc(N)cc2o1,test_scaffolds
CCOC(=O)C(O)Cc1nc2cc(N)ccc2o1,test_scaffolds
CCOC(=O)C(O)Cc1nc2cc(C(=O)OC)ccc2o1,test_scaffolds
CCOC(=O)C(O)Cc1nc2cc(N(C)C)ccc2o1,test_scaffolds
CCOC(=O)C(O)Cc1nc2ccc(N(C)C)cc2o1,test_scaffolds
CCN(CC(=O)NC(C)C)C(=O)c1cnc2cc(C)ccn2c1=O,test_scaffolds
CCOC(=O)C(Cc1ccc2ccccc2n1)NC,test_scaffolds
CCOC(=O)C(Cc1cnc2ccccc2c1)NC,test_scaffolds
CCOC(=O)C(Cc1nc(-c2ccccc2)cs1)NC,test_scaffolds
CCOC(=O)C(Cc1nc2ccccc2cc1C#N)NC,test_scaffolds
CCOC(=O)C(Cc1nc2cnccc2s1)NC,test_scaffolds
CCOC(=O)C(Cc1c2c(nn1C)CCCC2)NC,test_scaffolds
CCOC(=O)C(Cc1nc2cc(C)ccc2o1)NC,test_scaffolds
CCOC(=O)C(Cc1nc2ccc(C)cc2o1)NC,test_scaffolds
CCOC(=O)C(Cc1nc2cc(Cl)ccc2o1)NC,test_scaffolds
CCOC(=O)C(Cc1nc2cc(OC)ccc2o1)NC,test_scaffolds
CCOC(=O)C(Cc1nc2ccc(Cl)cc2o1)NC,test_scaffolds
CCOC(=O)C(Cc1nc2ccc(N)cc2o1)NC,test_scaffolds
CCOC(=O)C(Cc1nc2cc(N)ccc2o1)NC,test_scaffolds
CCOC(=O)C(Cc1nc2cc(N(C)C)ccc2o1)NC,test_scaffolds
CCOC(=O)C(Cc1nc2ccc(N(C)C)cc2o1)NC,test_scaffolds
Cc1ccc(F)cc1C(=O)Oc1ccc(S(=O)(=O)N(C)C)cc1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OC(=O)c2cc(F)ccc2F)cc1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OC(=O)CC2CCCCC2)cc1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OC(=O)c2ccc(C#N)cc2)cc1,test_scaffolds
CN(C)c1cccc(C(=O)Oc2ccc(S(=O)(=O)N(C)C)cc2)c1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OC(=O)c2cccc(F)c2)cc1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OC(=O)c2ccc(F)cc2F)cc1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OC(=O)c2ccccc2F)cc1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OC(=O)c2ccncc2)cc1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OC(=O)c2ccccc2Cl)cc1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OC(=O)c2ccc(F)cc2)cc1,test_scaffolds
CC(NC(=O)c1ccc2nncn2c1)C(C)(C)c1ccccc1,test_scaffolds
COCCCCC(=O)Nc1scnc1-c1ccc(F)cc1,test_scaffolds
CCCOCC(=O)Nc1scnc1-c1ccc(F)cc1,test_scaffolds
Cc1ccc(CC(=O)Nc2scnc2-c2ccc(F)cc2)cn1,test_scaffolds
CC(C)OCCC(=O)Nc1scnc1-c1ccc(F)cc1,test_scaffolds
COC(=O)CCC(=O)Nc1scnc1-c1ccc(F)cc1,test_scaffolds
Cn1nc(C(=O)Nc2scnc2-c2ccc(F)cc2)ccc1=O,test_scaffolds
CC(=O)NC(C)C(=O)Nc1scnc1-c1ccc(F)cc1,test_scaffolds
Cc1ccc(CN(C)C(=O)COc2ccc(C(N)=O)cc2)s1,test_scaffolds
Cc1ccc(CN(C)C(=O)Cc2c(C)nn(C(F)F)c2C)s1,test_scaffolds
Cc1ccc(CN(C)C(=O)C(C)OCC2CC2)s1,test_scaffolds
CSc1cc(C(=O)N(C)Cc2ccc(C)s2)ccn1,test_scaffolds
Cc1ccc(CN(C)C(=O)COc2cccc(C(N)=O)c2)s1,test_scaffolds
Cc1ccc(CN(C)C(=O)CCCNC(=O)c2ccco2)s1,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(=O)N(C)Cc1ccc(C)s1,test_scaffolds
Cc1ccc(CN(C)C(=O)CC2OC(=O)c3ccccc32)s1,test_scaffolds
COCCC(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
O=C(c1ccnc(F)c1)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
CCCOCC(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
COC(C)C(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
COCCCC(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
CCOC(C)C(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
O=C(CCC1CCCO1)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
CC(C)OCCC(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
CCOCC(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
COC(=O)CCC(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
COCC(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
CN(C)C(=O)N1CCC(C(=O)N(C)Cc2nccn2C(F)F)CC1,test_scaffolds
CC(=O)NC(C)C(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
CCC(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
CC(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
O=C(c1ccncc1)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(OCc3cccc(C#N)c3)cc2)on1,test_scaffolds
C#CCN1CCC(C(=O)N2CCCc3c(Cl)ccc(OC)c32)CC1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1cc(F)ccc1Cl,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1cc(F)ccc1Cl,test_scaffolds
O=C(CCc1nc(-c2cccnc2)no1)Nc1cc(F)ccc1Cl,test_scaffolds
O=C1COc2ccc(C(=O)Nc3cc(F)ccc3Cl)cc2N1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1cc(F)ccc1Cl,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cc(F)ccc1Cl,test_scaffolds
Cc1nnc(C(C)N2CCn3c(nnc3-c3ccccc3)C2)o1,test_scaffolds
O=C(CN1CCn2c(nnc2-c2ccccc2)C1)NCC1CCC1,test_scaffolds
CCOC(=O)C(NC)c1c(F)ccc2cccnc12,test_scaffolds
CCOC(=O)C(NC)c1nc(-c2ccccc2)cs1,test_scaffolds
CCOC(=O)C(NC)c1nc2ccccc2cc1C#N,test_scaffolds
CCOC(=O)C(NC)c1nc2cnccc2s1,test_scaffolds
CCOC(=O)C(NC)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCOC(=O)C(NC)c1nc(-c2cccc(F)c2)cs1,test_scaffolds
CCOC(=O)C(NC)c1nc(-c2ccccc2F)cs1,test_scaffolds
CCOC(=O)C(NC)c1c2c(nn1C)CCCC2,test_scaffolds
CCOC(=O)C(NC)c1nc2cc(Cl)ccc2o1,test_scaffolds
CCOC(=O)C(NC)c1nc2cc(OC)ccc2o1,test_scaffolds
CCOC(=O)C(NC)c1nc2ccc(Cl)cc2o1,test_scaffolds
CCOC(=O)C(NC)c1nc2cc(C(=O)OC)ccc2o1,test_scaffolds
CCOC(=O)C(NC)c1nc2cc(N(C)C)ccc2o1,test_scaffolds
CCOC(=O)C(NC)c1nc2ccc(N(C)C)cc2o1,test_scaffolds
CCOC(=O)c1ccc2oc(C(N)C(=O)OCC)nc2c1,test_scaffolds
CCc1ccc(CNC(=O)Nc2cnn(C)c2)s1,test_scaffolds
Cn1ncc2cc(-c3nc4ccc(N)cc4[nH]3)ccc21,test_scaffolds
Cn1cc2c(-c3nc4ccc(N)cc4[nH]3)cccc2n1,test_scaffolds
O=C(Nc1ccccc1F)c1cccc2c1NCC2,test_scaffolds
O=C(Nc1ccc(F)cc1)c1cccc2c1NCC2,test_scaffolds
O=C(Nc1cccc(F)c1)c1cccc2c1NCC2,test_scaffolds
Cc1ccccc1NC(=O)c1cccc2c1NCC2,test_scaffolds
Cc1ccc(NC(=O)c2cccc3c2NCC3)cc1,test_scaffolds
O=C(Nc1ccc(O)cc1)c1cccc2c1NCC2,test_scaffolds
N#Cc1cccc(NC(=O)c2cccc3c2NCC3)c1,test_scaffolds
Cc1ccc(NC(=O)c2cccc3c2NCC3)c(C)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cccc3c2NCC3)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cccc3c2NCC3)c1,test_scaffolds
Cc1cccc(NC(=O)c2cccc3c2NCC3)c1C,test_scaffolds
COc1ccc(NC(=O)c2cccc3c2NCC3)cc1,test_scaffolds
O=C(Nc1cc(F)ccc1F)c1cccc2c1NCC2,test_scaffolds
O=C(Nc1ccc(F)cc1F)c1cccc2c1NCC2,test_scaffolds
O=C(Nc1ccc(F)c(F)c1F)c1cccc2c1NCC2,test_scaffolds
O=C(NCc1cccnc1)c1cccc2cc[nH]c12,test_scaffolds
COC(=O)c1ccc(-c2n[nH]c3ccccc23)cc1,test_scaffolds
COC(=O)c1cccc(-c2n[nH]c3ccccc23)c1,test_scaffolds
N#Cc1cc(NC(=O)N(CCO)C2CC2)ccc1OCC(F)(F)F,test_scaffolds
CN(C)c1ccc(-c2n[nH]c3ccc(F)cc23)cc1,test_scaffolds
Fc1ccc2[nH]nc(-c3ccc(F)c(Cl)c3)c2c1,test_scaffolds
COC(=O)c1ccc(-c2n[nH]c3ccc(F)cc23)cc1,test_scaffolds
Fc1ccc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2c1,test_scaffolds
Fc1ccc2[nH]nc(-c3cccc(C(F)(F)F)c3)c2c1,test_scaffolds
Fc1ccc2[nH]nc(-c3ccc(Br)cc3)c2c1,test_scaffolds
Fc1ccc2[nH]nc(-c3cccc(Br)c3)c2c1,test_scaffolds
COC(=O)c1cccc(-c2n[nH]c3ccc(F)cc23)c1,test_scaffolds
Brc1ccc2[nH]nc(-c3ccncc3)c2c1,test_scaffolds
N#Cc1ccc2[nH]nc(-c3cc(F)cc(F)c3)c2c1,test_scaffolds
N#Cc1ccc2[nH]nc(-c3ccc(F)c(F)c3)c2c1,test_scaffolds
N#Cc1ccc2[nH]nc(-c3ccc(F)cc3F)c2c1,test_scaffolds
CN(C)c1ccc(-c2n[nH]c3ccc(C#N)cc23)cc1,test_scaffolds
COC(=O)c1ccc(-c2n[nH]c3ccc(C#N)cc23)cc1,test_scaffolds
COC(=O)c1cccc(-c2n[nH]c3ccc(C#N)cc23)c1,test_scaffolds
Cn1nc(-c2ccccc2F)c2cc(C#N)ccc21,test_scaffolds
Cn1nc(-c2ccc(F)cc2)c2cc(C#N)ccc21,test_scaffolds
Cn1nc(-c2cccc(F)c2)c2cc(C#N)ccc21,test_scaffolds
Cn1nc(-c2ccc(C#N)cc2)c2cc(C#N)ccc21,test_scaffolds
Cn1nc(-c2cccc(C#N)c2)c2cc(C#N)ccc21,test_scaffolds
COc1ccc(-c2nn(C)c3ccc(C#N)cc23)cc1,test_scaffolds
COc1ccccc1-c1nn(C)c2ccc(C#N)cc12,test_scaffolds
COc1cccc(-c2nn(C)c3ccc(C#N)cc23)c1,test_scaffolds
Cn1nc(-c2cc(F)cc(F)c2)c2cc(C#N)ccc21,test_scaffolds
Cn1nc(-c2ccc(F)c(F)c2)c2cc(C#N)ccc21,test_scaffolds
Cn1nc(-c2ccc(F)cc2F)c2cc(C#N)ccc21,test_scaffolds
CN(C)c1ccc(-c2nn(C)c3ccc(C#N)cc23)cc1,test_scaffolds
COC(=O)c1ccc(-c2nn(C)c3ccc(C#N)cc23)cc1,test_scaffolds
COC(=O)c1cccc(-c2nn(C)c3ccc(C#N)cc23)c1,test_scaffolds
COC(=O)c1ccc(-c2n[nH]c3ccc(N)cc23)cc1,test_scaffolds
Nc1ccc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2c1,test_scaffolds
COC(=O)c1cccc(-c2n[nH]c3ccc(N)cc23)c1,test_scaffolds
COc1ccc(-c2nn(C)c3ccc(N)cc23)cc1,test_scaffolds
COc1ccccc1-c1nn(C)c2ccc(N)cc12,test_scaffolds
COc1cccc(-c2nn(C)c3ccc(N)cc23)c1,test_scaffolds
Cn1nc(-c2cc(F)cc(F)c2)c2cc(N)ccc21,test_scaffolds
Cn1nc(-c2ccc(F)c(F)c2)c2cc(N)ccc21,test_scaffolds
Cn1nc(-c2ccc(F)cc2F)c2cc(N)ccc21,test_scaffolds
CN(C)c1ccc(-c2nn(C)c3ccc(N)cc23)cc1,test_scaffolds
Cn1nc(-c2ccc(F)c(Cl)c2)c2cc(N)ccc21,test_scaffolds
COC(=O)c1ccc(-c2nn(C)c3ccc(N)cc23)cc1,test_scaffolds
Cn1nc(-c2ccc(C(F)(F)F)cc2)c2cc(N)ccc21,test_scaffolds
Cn1nc(-c2cccc(C(F)(F)F)c2)c2cc(N)ccc21,test_scaffolds
COC(=O)c1cccc(-c2nn(C)c3ccc(N)cc23)c1,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(C(C)C(=O)N(C)C)CC1,test_scaffolds
CC(=O)c1c(C)oc(N)c1C(=O)N1CCN(C)CC1,test_scaffolds
CC(=O)c1c(C)oc(N)c1-c1nc2ccccc2s1,test_scaffolds
CC(=O)c1c(C)oc(N)c1-c1ccccc1C(F)(F)F,test_scaffolds
CC(=O)c1c(C)oc(N)c1-c1cccc(C(F)(F)F)c1,test_scaffolds
CC(=O)c1c(C)oc(N)c1-c1ccc(C(F)(F)F)cc1,test_scaffolds
CC(=O)c1c(C)oc(N)c1-c1ccc(Br)cc1,test_scaffolds
Nc1oc(-c2ccco2)cc1C(=O)c1ccccn1,test_scaffolds
CCOC(=O)c1c(C)oc(N)c1C(=O)N1CCN(C)CC1,test_scaffolds
CCOC(=O)c1c(C)oc(N)c1-c1cccs1,test_scaffolds
CCOC(=O)c1c(C)oc(N)c1-c1cccc(F)c1,test_scaffolds
CCOC(=O)c1c(C)oc(N)c1-c1ccccc1F,test_scaffolds
Nc1oc(-c2ccncc2)cc1C(=O)c1cccnc1,test_scaffolds
Nc1oc(-c2ccncc2)cc1C(=O)c1ccncc1,test_scaffolds
CC(C(=O)NCC1CCCO1)N1CCOC(c2ccccc2)C1,test_scaffolds
CC1(C)CC(=O)c2c(oc(N)c2-c2ccccn2)C1,test_scaffolds
CCOC(=O)c1c(N)oc(-c2ccco2)c1-c1ccncc1,test_scaffolds
N#Cc1c(N)oc(-c2ccco2)c1-c1ccncc1,test_scaffolds
Cc1nc(C)c(-c2cc(C(=O)c3ccccc3)c(N)o2)s1,test_scaffolds
Cc1nc(C)c(-c2cc(C(=O)c3ccccn3)c(N)o2)s1,test_scaffolds
CCCc1oc(N)c(-c2cccs2)c1C(=O)OCC,test_scaffolds
CCCc1oc(N)c(-c2ncccn2)c1C(=O)OCC,test_scaffolds
N#Cc1ccc(OC(F)F)c(NC(=O)c2cccc3c2OCCO3)c1,test_scaffolds
N#Cc1ccc(OC(F)F)c(NC(=O)Cn2ccc3ccccc32)c1,test_scaffolds
N#Cc1ccc(OC(F)F)c(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
Nc1oc2c(c1C(=O)c1ccccn1)CCc1ccccc1-2,test_scaffolds
N#Cc1ccc(OC(F)F)c(NC(=O)c2cccc3ncccc23)c1,test_scaffolds
N#Cc1ccc(OC(F)F)c(NC(=O)CCOc2ccccc2)c1,test_scaffolds
CC(C)(CNC(=O)c1ccc2nncn2c1)c1ccccc1Cl,test_scaffolds
Cc1ccc(-n2nnc(C(=O)N3CCN(C)CC3)c2C2CC2)cc1,test_scaffolds
O=C(NCc1ccc(C(=O)N2CCC2)cc1)OCc1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)C(C)C(=O)Nc2ccc(Cl)cc2)nc1,test_scaffolds
COc1ccc(-n2ccc(CNC(=O)Cc3cc(C)ccc3C)n2)cc1,test_scaffolds
Nc1occ(-c2ccccc2)c1C(=O)c1cscn1,test_scaffolds
Nc1occ(-c2cccnc2)c1C(=O)c1ccco1,test_scaffolds
Nc1occ(-c2cccnc2)c1C(=O)c1ccccc1,test_scaffolds
Nc1occ(-c2cccnc2)c1C(=O)c1cccnc1,test_scaffolds
Nc1occ(-c2cccnc2)c1C(=O)c1ccncc1,test_scaffolds
Nc1occ(-c2cccnc2)c1C(=O)c1cccc(F)c1,test_scaffolds
Nc1occ(-c2cccnc2)c1C(=O)c1ccccc1F,test_scaffolds
Nc1occ(-c2cccnc2)c1C(=O)c1ccc(F)cc1,test_scaffolds
COc1ccc(C(=O)c2c(-c3cccnc3)coc2N)cc1,test_scaffolds
COc1ccccc1C(=O)c1c(-c2cccnc2)coc1N,test_scaffolds
COc1cccc(C(=O)c2c(-c3cccnc3)coc2N)c1,test_scaffolds
Nc1occ(-c2cccs2)c1C(=O)c1cscn1,test_scaffolds
Nc1occ(-c2ccccc2F)c1C(=O)c1cscn1,test_scaffolds
Nc1occ(-c2cccc(F)c2)c1C(=O)c1cscn1,test_scaffolds
Nc1occ(-c2ccc(F)cc2)c1C(=O)c1cscn1,test_scaffolds
CC(=O)N1CCc2c(oc(N)c2C(=O)C2CCCCC2)C1,test_scaffolds
CCOC(=O)c1c(-c2ccc(C#N)cc2)coc1N,test_scaffolds
CC(C)(C)C(=O)c1c(-c2ccc(C#N)cc2)coc1N,test_scaffolds
N#Cc1ccc(-c2coc(N)c2C(=O)c2cscn2)cc1,test_scaffolds
CCOC(=O)c1c(-c2cccc(C#N)c2)coc1N,test_scaffolds
CC(C)(C)C(=O)c1c(-c2cccc(C#N)c2)coc1N,test_scaffolds
N#Cc1cccc(-c2coc(N)c2C(=O)c2cscn2)c1,test_scaffolds
Cc1oc(N)c(C(=O)c2cscn2)c1-c1ccccc1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2cc(-n3cccc3)ccc2F)nc1,test_scaffolds
O=C(CCn1cnc2ccccc21)Nc1cc(-n2cccc2)ccc1F,test_scaffolds
Nc1oc2ccc(O)cc2c1C(=O)c1cccnc1,test_scaffolds
Cc1ccc(C2CC2C(=O)N(CCC(N)=O)c2ccccc2)s1,test_scaffolds
Cc1cn(CC(=O)N(CCC(N)=O)c2ccccc2)c2ccccc12,test_scaffolds
CN(Cc1ccco1)C(=O)NCc1nnnn1C1CC1,test_scaffolds
COc1nc(C(=O)N(CCC(N)=O)c2ccccc2)cc2ccccc12,test_scaffolds
Cc1nn(-c2ccccc2)c2oc(N)c(-c3ccncc3)c12,test_scaffolds
Nc1oc2ccc(F)cc2c1C(=O)c1cccnc1,test_scaffolds
NC(=O)CCN(C(=O)C1CCCC(C(F)(F)F)C1)c1ccccc1,test_scaffolds
NC(=O)CCN(C(=O)c1ccc2cc[nH]c2c1)c1ccccc1,test_scaffolds
CC(=O)Nc1ccc2ncn(-c3ccccc3)c2c1,test_scaffolds
CC(=O)Nc1cccc2c1ncn2-c1ccccc1,test_scaffolds
COc1cc(OC)c2c(c1)ncn2-c1ccccc1,test_scaffolds
COc1cc(OC)c2ncn(-c3ccccc3)c2c1,test_scaffolds
COC(=O)Cc1ccc2c(c1)ncn2-c1ccccc1,test_scaffolds
CS(=O)(=O)c1ccc2ncn(-c3ccccc3)c2c1,test_scaffolds
CS(=O)(=O)c1cccc2c1ncn2-c1ccccc1,test_scaffolds
c1ccc(-n2cnc3cc(Cc4ccncc4)ccc32)cc1,test_scaffolds
CC(=O)Nc1cccc2ncn(-c3ccccc3)c12,test_scaffolds
CS(=O)(=O)c1ccc2c(c1)ncn2-c1ccccc1,test_scaffolds
CS(=O)(=O)c1cccc2ncn(-c3ccccc3)c12,test_scaffolds
Cc1nc2cc(-c3ccncc3)ccc2n1C(C)C,test_scaffolds
Cc1nc2cc(N(C)C)ccc2n1-c1ccccc1,test_scaffolds
Cc1nc2ccc(N(C)C)cc2n1-c1ccccc1,test_scaffolds
Cc1nc2c(N(C)C)cccc2n1-c1ccccc1,test_scaffolds
Cc1nc2cc(F)c(F)c(F)c2n1-c1ccccc1,test_scaffolds
Cc1nc2c(F)c(F)c(F)cc2n1-c1ccccc1,test_scaffolds
CC(=O)Nc1cccc2c1nc(C)n2-c1ccccc1,test_scaffolds
COC(=O)c1cccc2c1nc(C)n2-c1ccccc1,test_scaffolds
COC(=O)c1ccc2nc(C)n(-c3ccccc3)c2c1,test_scaffolds
COc1cc(OC)c2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
COc1cc(OC)c2nc(C)n(-c3ccccc3)c2c1,test_scaffolds
COc1cc2nc(C)n(-c3ccccc3)c2cc1OC,test_scaffolds
COC(=O)Cc1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
Cc1nc2ccc(S(C)(=O)=O)cc2n1-c1ccccc1,test_scaffolds
Cc1nc2c(S(C)(=O)=O)cccc2n1-c1ccccc1,test_scaffolds
Cc1nc2cccc(N(C)C)c2n1-c1ccccc1,test_scaffolds
CC(=O)Nc1cccc2nc(C)n(-c3ccccc3)c12,test_scaffolds
Cc1nc2cc(S(C)(=O)=O)ccc2n1-c1ccccc1,test_scaffolds
Cc1nc2cccc(S(C)(=O)=O)c2n1-c1ccccc1,test_scaffolds
CC(=O)c1cccc2c1nc(C)n2-c1ccccc1,test_scaffolds
CC(=O)c1ccc2nc(C)n(-c3ccccc3)c2c1,test_scaffolds
Cc1nc2cccc(C(C)O)c2n1-c1ccccc1,test_scaffolds
CC(=O)c1cccc2nc(C)n(-c3ccccc3)c12,test_scaffolds
Cc1nc2ccc(C(C)O)cc2n1-c1ccccc1,test_scaffolds
CC(C)c1nc2cc(-c3ccncc3)ccc2n1C,test_scaffolds
CC(C)c1nc2cc(O)ccc2n1-c1ccccc1,test_scaffolds
CC(=O)Nc1ccc2nc(C(C)C)n(-c3ccccc3)c2c1,test_scaffolds
CC(=O)Nc1cccc2c1nc(C(C)C)n2-c1ccccc1,test_scaffolds
CC(C)c1nc2c(N)cccc2n1-c1ccccc1,test_scaffolds
CC(C)c1nc2c(CO)cccc2n1-c1ccccc1,test_scaffolds
CC(C)c1nc2cc(CO)ccc2n1-c1ccccc1,test_scaffolds
CC(C)c1nc2ccc(CO)cc2n1-c1ccccc1,test_scaffolds
CC(C)c1nc2cccc(CO)c2n1-c1ccccc1,test_scaffolds
CC(=O)Nc1ccc2c(c1)nc(C(C)C)n2-c1ccccc1,test_scaffolds
CC(=O)Nc1cccc2nc(C(C)C)n(-c3ccccc3)c12,test_scaffolds
CC(C)c1nc2cccc(C(C)O)c2n1-c1ccccc1,test_scaffolds
CC(C)c1nc2ccc(C(C)O)cc2n1-c1ccccc1,test_scaffolds
Cn1c(C(F)(F)F)nc2cc(-c3ccncc3)ccc21,test_scaffolds
FC(F)(F)c1nc2cc(-c3ccncc3)ccc2[nH]1,test_scaffolds
Oc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccccc1,test_scaffolds
N#Cc1cccc2c1nc(C(F)(F)F)n2-c1ccccc1,test_scaffolds
N#Cc1ccc2nc(C(F)(F)F)n(-c3ccccc3)c2c1,test_scaffolds
Nc1ccc2nc(C(F)(F)F)n(-c3ccccc3)c2c1,test_scaffolds
OCc1ccc2nc(C(F)(F)F)n(-c3ccccc3)c2c1,test_scaffolds
OCc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccccc1,test_scaffolds
OCc1cccc2c1nc(C(F)(F)F)n2-c1ccccc1,test_scaffolds
N#Cc1ccc2c(c1)nc(C(F)(F)F)n2-c1ccccc1,test_scaffolds
CCCCCCOC(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
NC(=O)c1cccc(COC(=O)c2ccn(-c3ccccc3F)n2)c1,test_scaffolds
N#Cc1ccc(COC(=O)c2ccn(-c3ccccc3F)n2)cc1,test_scaffolds
Cc1cccc(NC(=O)COC(=O)Cc2c(C)nc(C)[nH]c2=O)c1,test_scaffolds
CCCOC(=O)c1csc(-c2ccc(C)o2)n1,test_scaffolds
CC(C)c1nc(CC(=O)OCC2CCCO2)cs1,test_scaffolds
O=C(COCC1CC1)OCC1COc2ccccc2O1,test_scaffolds
O=C(OCC(=O)N1CCCCCC1)c1cccnc1N1CCCCC1,test_scaffolds
COCCOc1ncccc1NC(=O)Cc1n[nH]c2ccccc12,test_scaffolds
COCCOc1ncccc1NC(=O)c1cc(Cl)c[nH]1,test_scaffolds
COCCOc1ncccc1NC(=O)c1ccc[nH]1,test_scaffolds
COCCOc1ncccc1NC(=O)c1cc(C(C)=O)c[nH]1,test_scaffolds
COCCOc1ncccc1NC(=O)Cn1ccccc1=O,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCOc2ccc(Cl)cc2)c1C,test_scaffolds
CC(NC(=O)c1cn2cccnc2n1)C(C)(C)c1ccccc1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NC(C)C(C)(C)c3ccccc3)cc12,test_scaffolds
CC(NC(=O)Cn1ccccc1=O)C(C)(C)c1ccccc1,test_scaffolds
CCCC(=O)NCC(=O)Nc1scnc1-c1ccc(F)cc1,test_scaffolds
NC(=O)NCCCCC(=O)Nc1scnc1-c1ccc(F)cc1,test_scaffolds
CC(NC(N)=O)C(=O)Nc1scnc1-c1ccc(F)cc1,test_scaffolds
Cc1ccc(CN(C)C(=O)CCC(=O)N2CCOCC2)s1,test_scaffolds
COc1ccc(OCCC(=O)N(C)Cc2ccc(C)s2)cc1,test_scaffolds
Cc1ccc(CN(C)C(=O)CCOc2ccccc2F)s1,test_scaffolds
CC(NC(N)=O)C(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
CCCOCC(=O)N1CCN(Cc2ccccc2OC)CC1,test_scaffolds
COc1ccccc1CN1CCN(C(=O)C(C)OC)CC1,test_scaffolds
COc1ccccc1CN1CCN(C(=O)c2ccon2)CC1,test_scaffolds
COCCCC(=O)N1CCN(Cc2ccccc2OC)CC1,test_scaffolds
COc1ccccc1CN1CCN(C(=O)CCOC(C)C)CC1,test_scaffolds
COc1ccccc1CN1CCN(C(=O)c2ccc[nH]c2=O)CC1,test_scaffolds
COc1ccccc1CN1CCN(C(=O)C(NC(C)=O)C(C)C)CC1,test_scaffolds
COc1ccccc1CN1CCN(C(=O)C(C)NC(N)=O)CC1,test_scaffolds
COc1ccccc1CN1CCN(C(=O)C(C)NC(C)=O)CC1,test_scaffolds
COc1cc(C)c(C(C)NC(=O)c2cccn2C)cc1OC,test_scaffolds
COC(=O)C1=C(C)N(C2CCCC2)C(=O)NC1c1cccnc1,test_scaffolds
CCOC(=O)C1=C(C)N(C2CCCC2)C(=O)NC1c1cccnc1,test_scaffolds
CCC1=C(C(=O)OC)C(c2cccnc2)NC(=O)N1C1CCCC1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)c2cccn2C)cc1,test_scaffolds
Cn1cccc1C(=O)NCc1cccc(OCc2ccccn2)c1,test_scaffolds
Cc1ccc(NC(=O)CNC(=O)c2cccs2)cc1-n1cnnn1,test_scaffolds
Cc1ccc(NC(=O)c2n[nH]c3ccccc23)cc1-n1cnnn1,test_scaffolds
Cc1nc(CC(=O)NCc2cnn(Cc3ccccc3)c2)cs1,test_scaffolds
Cc1nnnn1-c1cccc(NC(=O)c2n[nH]c3ccccc23)c1,test_scaffolds
CC(C(=O)N(C)CC(=O)Nc1cc(F)ccc1Cl)n1cccn1,test_scaffolds
O=C(Nc1cc(F)ccc1Cl)c1cccc2cn[nH]c12,test_scaffolds
O=C(CCn1cncn1)Nc1cc(F)ccc1Cl,test_scaffolds
O=C(Nc1cc(F)ccc1Cl)c1cnc2sccn2c1=O,test_scaffolds
O=C(Nc1cc(F)ccc1Cl)c1ccc(-n2cncn2)cc1,test_scaffolds
CCCCCC(NC(=O)C1CCCN(C(N)=O)C1)c1ccccc1,test_scaffolds
CCOc1ccc(Br)cc1NC(=O)CCn1cncn1,test_scaffolds
COC1CCCN(C(=O)c2nnn(-c3ccc(C)cc3)c2C2CC2)C1,test_scaffolds
COC1CCCN(C(=O)COc2ccc(C(N)=O)cc2)C1,test_scaffolds
COC1CCCN(C(=O)C(C)Oc2cccc(C#N)c2)C1,test_scaffolds
COC1CCCN(C(=O)c2cc(C(C)(C)C)nn2C)C1,test_scaffolds
COC1CCCN(C(=O)c2ccn(-c3ccccc3F)n2)C1,test_scaffolds
COC1CCCN(C(=O)c2ccn(-c3ccccc3)n2)C1,test_scaffolds
CCCc1cc(C(=O)N2CCCC(OC)C2)[nH]n1,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccccc2C(=O)N(C)C)cc1,test_scaffolds
COC1CCCN(C(=O)CCNS(=O)(=O)c2ccc(F)cc2)C1,test_scaffolds
CCCCn1nc(C(=O)N2CCCC(OC)C2)ccc1=O,test_scaffolds
COC1CCCN(C(=O)CCNS(=O)(=O)c2ccccc2)C1,test_scaffolds
COC1CCCN(C(=O)COc2ccccc2C#N)C1,test_scaffolds
COC1CCCN(C(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
NC(=O)c1ccc(Cl)cc1NC(=O)c1cc2ccccc2s1,test_scaffolds
O=C(COc1ccc(F)c(Cl)c1)Nc1cccc(-n2cnnc2)c1,test_scaffolds
Cn1cnnc1SCC(=O)NCC(C)(C)c1ccccc1Cl,test_scaffolds
CC(C)(CNC(=O)c1cn2cccnc2n1)c1ccccc1Cl,test_scaffolds
Cc1noc(CCCC(=O)NCC(C)(C)c2ccccc2Cl)n1,test_scaffolds
O=C(NCc1ccc2c(c1)CCC2)c1ccc(N2CCOC2=O)cc1,test_scaffolds
c1cc(CCCNc2ccc(CN3CCOCC3)cc2)ccn1,test_scaffolds
Cn1cc(NC(=O)CCOCC2CCCO2)cn1,test_scaffolds
CC(NC(=O)CCOCC1CCCO1)c1nnc2ccccn12,test_scaffolds
CN(C(=O)Cn1ccc(-c2ccc(F)cc2)n1)C1CC1,test_scaffolds
O=C(CNc1cc(C(F)(F)F)ccc1F)NCc1ccco1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)CNc1cc(F)ccc1Cl,test_scaffolds
CC(C)C(NCC(=O)NC1CCOCC1)c1ccccc1,test_scaffolds
CN(CCCc1ccccc1)C(=O)Cn1nc2n(c1=O)CCCCC2,test_scaffolds
Cc1cc(C(=O)N2CCN(CC(=O)NC3CCOCC3)CC2)c(C)o1,test_scaffolds
C#CCN(CC(=O)NC1CCOCC1)Cc1ccc(F)cc1,test_scaffolds
CN(CCc1cccs1)C(C(N)=O)c1cccc(F)c1,test_scaffolds
CN(CC1CCCO1)C(C(N)=O)c1ccc(F)cc1,test_scaffolds
CN(CC1=NS(=O)(=O)c2ccccc2N1)CC1CCCO1,test_scaffolds
COC(=O)C(c1ccc(F)cc1)N(C)CC1CCCO1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1cc(C#N)ccc1C)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1cccc(C#N)c1)C1CC1,test_scaffolds
CC(c1nc2ccccc2c(=O)[nH]1)N(C)CC1CCCO1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1cc(F)ccc1F)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1ccc(C)c(Cl)c1)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1ccc(Cl)cc1C)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1cc(C)ccc1F)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1ccc(F)c(C)c1)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1ccc(F)cc1F)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1c(F)cccc1F)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1ccc(C)cc1F)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1ccc(F)cc1)C1CC1,test_scaffolds
CCc1ccc(S(=O)(=O)NC(C)(C(=O)OC)C2CC2)cc1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1ccccc1)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1cc(C)ccc1C)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1ccc(Cl)cc1F)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1ccc(C#N)cc1)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1cc(F)ccc1C)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1ccc(C)c(F)c1)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1c(C)cc(C)cc1C)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1ccc(C)c(C)c1)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1ccc2c(c1)CCCC2)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1ccc(F)c(C#N)c1)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1cc(F)ccc1Cl)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1ccc(F)c(Cl)c1)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1ccc(F)cc1C)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1ccc(C)cc1Cl)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1ccc(F)c(F)c1)C1CC1,test_scaffolds
COC(=O)C(C)(NS(=O)(=O)c1cccc(Cl)c1F)C1CC1,test_scaffolds
Nc1cnn(CCCCc2ccc3c(c2)CCC3)c1,test_scaffolds
N#Cc1cnc(-c2ccc3ncoc3c2)cc1Cl,test_scaffolds
Cc1nc(C#N)c(-c2ccc3c(c2)OCCCO3)o1,test_scaffolds
CC(=O)Nc1ccc2nc(NC(=O)Cc3ccon3)sc2c1,test_scaffolds
Cc1noc(-c2ccc3nc(C(C)C)[nH]c3c2)c1N,test_scaffolds
Cc1nn(CCc2ccc3ncoc3c2)c(C)c1N,test_scaffolds
CC(=O)c1cc(-c2cc(C)[nH]c2C)n(C2CC2)c1C,test_scaffolds
CCN(Cc1ccccc1)c1nc(C)c(N)c(C)n1,test_scaffolds
N#Cc1cnc(-c2ccc3c(c2)CCO3)cc1Cl,test_scaffolds
CN(Cc1ccc(-c2ccccc2)cc1)C(=O)Cc1ccon1,test_scaffolds
N#CC1(c2ccc3c(c2)OCCO3)CCC(=O)CC1,test_scaffolds
Cc1ncc(Cl)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)n1,test_scaffolds
Cc1ncc(Cl)c(C(=O)NCc2nc(-c3ccccc3)cs2)n1,test_scaffolds
Cc1ccccc1OCCc1nc(C)c(N)c(C)n1,test_scaffolds
Cc1cccc(OCCc2nc(C)c(N)c(C)n2)c1,test_scaffolds
Cc1ccc(OCCc2nc(C)c(N)c(C)n2)cc1,test_scaffolds
Cc1ccc(C)c(OCCc2ncc(N)cn2)c1C,test_scaffolds
Cc1cc(C)c(OCCc2ncc(N)cn2)cc1C,test_scaffolds
Cc1cc(C)c(OCCc2ncc(N)cn2)c(C)c1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)c2ccc3c(c2)OCO3)n1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)c2cncc(Br)c2)n1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)CCc2nc3ccccc3s2)n1,test_scaffolds
Cc1cc(Oc2ccc3c(c2)OCO3)nc(C)c1N,test_scaffolds
Cc1nc2ccc(C(O)Cn3cc(N)cn3)cc2o1,test_scaffolds
Cc1ccc(N2CC(C(=O)C(C#N)c3nc(C)cc(C)n3)CC2=O)cc1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)CCNC(=O)c2ccco2)n1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)c2csc3c2CCCC3)n1,test_scaffolds
Cn1cc(COC(=O)C2CCCN2)c2ccccc21,test_scaffolds
Nc1ccc2nc(C(=O)N3CCCCCC3)cn2c1,test_scaffolds
Cc1nc2ccc(N)cn2c1C(=O)NC1CCCC1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)Cc2ccc3c(c2)CCCC3)n1,test_scaffolds
CC(C)c1nc2ccc(C3NCCNC3=O)cc2[nH]1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)c2ccc(-c3ccccc3F)o2)n1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)c2ccc(-c3ccc(F)cc3)o2)n1,test_scaffolds
O=C(Cn1cccn1)c1ccc2c(c1)CCCS2,test_scaffolds
O=C(Cc1ccon1)Nc1cccc(C(=O)N2CCCCC2)c1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)Cc2c(C)nn(CC(C)C)c2C)n1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)Cc2c(C)nn(C)c2C)n1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)c2ccc(Cn3cccn3)cc2)n1,test_scaffolds
Cc1ncc(Cl)c(C(=O)N(C)CCCOc2ccccc2C)n1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)c2cn(Cc3ccccc3)nn2)n1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)c2ccc(C(F)(F)F)nc2)n1,test_scaffolds
Cc1cc(CCCn2cc(N)cn2)c(C)n1C1CC1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(CN3CCOCC3)n2)c(F)c1,test_scaffolds
CCc1sc(CN2CCOCC2)nc1-c1ccc(OC)cc1,test_scaffolds
FC(F)Oc1ccc(-c2csc(CN3CCOCC3)n2)cc1,test_scaffolds
CCCc1ccc(-c2csc(CN3CCOCC3)n2)cc1,test_scaffolds
CC(C)Oc1ccc(-c2csc(CN3CCOCC3)n2)cc1,test_scaffolds
Cc1ccc(-c2nc(CN3CCOCC3)sc2C)cc1,test_scaffolds
Cc1cc(-c2csc(CN3CCOCC3)n2)c(C)c(C)c1C,test_scaffolds
CCc1ccc(-c2nc(CN3CCOCC3)sc2C)cc1,test_scaffolds
CC(=O)Nc1ccc(-c2csc(CN3CCOCC3)n2)cc1,test_scaffolds
Cc1ncc(Cl)c(C(=O)Nc2cc(CC3CCCCC3)n[nH]2)n1,test_scaffolds
Cc1ncc(Cl)c(C(=O)NCCCN(C)c2ccccc2F)n1,test_scaffolds
N#Cc1cnc(-c2ccc3c(c2)OCO3)cc1Cl,test_scaffolds
CC(Nc1ccc2c(c1)CC(=O)N2)c1ccccc1,test_scaffolds
CCn1c(=O)n(CC(=O)C(C#N)c2nc(C)cc(C)n2)c2ccccc21,test_scaffolds
O=C1CCCC(c2cc(Br)cs2)C1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)c2cccc(N3CCOC3=O)c2)n1,test_scaffolds
Cc1c(N)c(-c2ccc3c(c2)OCCCO3)nn1C,test_scaffolds
Cc1nc2cc(COC(=O)CNC3CC3)ccc2[nH]1,test_scaffolds
Cn1cnc2cc(COC(=O)CNC3CC3)ccc21,test_scaffolds
CCOc1cccc(OCCc2ncc(N)cn2)c1,test_scaffolds
CCOc1ccc(OCCc2ncc(N)cn2)cc1,test_scaffolds
COc1cc(C)ccc1OCCc1ncc(N)cn1,test_scaffolds
O=C(Cc1ccon1)Nc1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
COc1ccc(Nc2nc(C(=O)N(C)CC3CCCO3)cs2)cc1,test_scaffolds
Cc1nc2ccc(COC(=O)C3CCCN3)cc2o1,test_scaffolds
Cc1nc2cc(COC(=O)C3CCCN3)ccc2o1,test_scaffolds
O=C1Cc2cc(COC(=O)CNC3CC3)ccc2N1,test_scaffolds
CCn1nnnc1-c1cccc(NC(=O)NCCN2CCOCC2)c1,test_scaffolds
CCn1nnnc1-c1cccc(NC(=O)N2CCCC2)c1,test_scaffolds
CCn1ccc2ccc(NC(=O)NC3CCC(O)CC3)cc21,test_scaffolds
CCn1ccc2ccc(NC(=O)NCCCc3nc(C)cs3)cc21,test_scaffolds
CCn1ccc2ccc(NC(=O)N(Cc3ccncc3)C3CC3)cc21,test_scaffolds
CCn1ccc2ccc(NC(=O)NC3CCCCC3O)cc21,test_scaffolds
CCCn1ccc2ccc(NC(=O)NC3CCC(O)CC3)cc21,test_scaffolds
CCCn1ccc2ccc(NC(=O)NC3CCCCC3O)cc21,test_scaffolds
Nc1cnn(CCCOc2ccc3c(c2)OCO3)c1,test_scaffolds
Cn1cccc(NC(=O)NCc2nc3ccccc3s2)c1=O,test_scaffolds
Cc1nc(CCOc2ccccc2F)nc(C)c1N,test_scaffolds
Cc1nc(CCOc2cccc(F)c2)nc(C)c1N,test_scaffolds
Cc1nc(CCOc2ccc(F)cc2)nc(C)c1N,test_scaffolds
CN(C)S(=O)(=O)c1ccc(F)c(NC(=O)N2CCCCCC2)c1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(F)c(NC(=O)NC2CC2)c1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(F)c(NC(=O)NC2CCCCC2)c1,test_scaffolds
C#CCOc1ccc(CCNCc2ccncc2)cc1,test_scaffolds
CCc1nc(CNCCc2cscn2)cs1,test_scaffolds
CC(C)c1nc(CNCCc2cscn2)cs1,test_scaffolds
CC(C)(C)c1nc(CNCCc2cscn2)cs1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)N(C)C2CCCCC2)c1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)N(Cc2ccccc2)C2CC2)c1,test_scaffolds
CCC1CCC(NC(=O)Nc2cccc(NC(=O)OC)c2)CC1,test_scaffolds
CCCC(=O)Nc1cccc(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
NC(=O)COc1ccccc1C(=O)NCc1ccc2c(c1)CCC2,test_scaffolds
CCn1cnnc1CNC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
CCn1cnnc1CNC(=O)Cc1coc2cc(OC)ccc12,test_scaffolds
CCn1cnnc1CNC(=O)c1cc(C)n(C2CCCCC2)c1C,test_scaffolds
CC(C)CNC(=O)c1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
CC1CN(C(=O)CCc2cccnc2)c2ccccc21,test_scaffolds
COc1ccc2nc(C(=O)N3CC(C)c4ccccc43)ccc2c1,test_scaffolds
CCCNC(=O)CNC(=O)c1cnc2cc(C)ccn2c1=O,test_scaffolds
Cc1ccn2c(=O)c(C(=O)NCCc3nnc4ccccn34)cnc2c1,test_scaffolds
COc1ccc(Nc2ccccc2C(=O)NCC(=O)NC2CC2)cc1,test_scaffolds
CCN(CC)C(=O)CN(C)C(=O)c1cnc2cc(C)ccn2c1=O,test_scaffolds
CCCCN(C)C(=O)c1cnc2cc(C)ccn2c1=O,test_scaffolds
COc1cc(C#N)ccc1OCCCC(=O)Nc1ccnc(C)c1,test_scaffolds
CC(C)c1csc(NC(=O)Cc2ccc(-n3cccn3)cc2)n1,test_scaffolds
O=C(CCOCC1CCCO1)N1CCC(c2ccc(O)cc2)CC1,test_scaffolds
Cc1ccc(CN(C)CCS(=O)(=O)c2ccccc2)s1,test_scaffolds
COc1cccc(S(=O)(=O)CCN(C)Cc2ccc(C)s2)c1,test_scaffolds
Cc1ccc(CN(C)CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)s1,test_scaffolds
Cc1ccc(CN(C)C(C)c2nc(C3CC3)no2)s1,test_scaffolds
COc1ccccc1CN1CCN(CC(=O)OC(C)(C)C)CC1,test_scaffolds
COc1ccccc1CN1CCN(C(C)CC#N)CC1,test_scaffolds
CC1CCCC1NC(=O)c1cccc(-n2cccn2)n1,test_scaffolds
CC1CCCC1NC(=O)c1cccc(Oc2cnccn2)c1,test_scaffolds
CCC1C(=O)NCCN1C(=O)c1cccc(Oc2cnccn2)c1,test_scaffolds
Cc1cn(-c2ccccc2)nc1NC(=O)c1cccc(-n2cccn2)n1,test_scaffolds
CCc1nc(COC(=O)CCc2cc(Cl)cs2)cs1,test_scaffolds
CN(C(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cn1,test_scaffolds
CN(C(=O)Cc1cn2ccsc2n1)c1ccc(Cl)cn1,test_scaffolds
CC(OCc1ccccc1)C(=O)N(C)c1ccc(Cl)cn1,test_scaffolds
CCn1nc(C(=O)N(C)c2ccc(Cl)cn2)ccc1=O,test_scaffolds
CN(C(=O)C1CCCN(C(=O)C(C)(C)C)C1)c1ccc(Cl)cn1,test_scaffolds
COc1ccc(CCCC(=O)N(C)c2ccc(Cl)cn2)cc1,test_scaffolds
COc1ccccc1CC(C)CC(=O)N(C)c1ccc(Cl)cn1,test_scaffolds
CC1CCC(N2CC(C(=O)N(C)c3ccc(Cl)cn3)CC2=O)CC1,test_scaffolds
COC(=O)N1CCCC(C(=O)N(C)c2ccc(Cl)cn2)C1,test_scaffolds
CCOC(=O)N1CCCC(C(=O)N(C)c2ccc(Cl)cn2)C1,test_scaffolds
CC(C)c1noc(CCNC(=O)c2cccc(-n3cccn3)n2)n1,test_scaffolds
O=C(CCNC(=O)c1cccc(-n2cccn2)n1)Nc1ccccc1,test_scaffolds
Cc1noc(COC(=O)c2cccc(Oc3cnccn3)c2)n1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)c1cccc(Oc2cnccn2)c1,test_scaffolds
COc1ncccc1CNS(=O)(=O)Cc1ccccc1Cl,test_scaffolds
CC(C)c1cc(CNC(=O)CCc2cc(Cl)cs2)on1,test_scaffolds
CC1CCC(C(N)=O)CN1S(=O)(=O)Cc1ccccc1Cl,test_scaffolds
CN(c1ccccn1)S(=O)(=O)Cc1ccccc1F,test_scaffolds
CN(CCc1ccncc1)c1ccc(N)c(Cl)c1,test_scaffolds
CC(=O)N(C)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,test_scaffolds
Cc1ccc(NC(=O)CCNS(=O)(=O)CC2CCCCC2)nc1,test_scaffolds
O=C(c1cccc(-n2cccn2)n1)N1CCc2ccccc2CC1,test_scaffolds
CC(=O)C1CC(c2ccc(OC(C)C)cc2)OC1=O,test_scaffolds
CCc1cc(C2CC(C(C)=O)C(=O)O2)ccc1OC,test_scaffolds
CCc1ccc(OC)c(C2CC(C(C)=O)C(=O)O2)c1,test_scaffolds
CN1CCNC(c2ccc3c(c2)OCCCO3)C1=O,test_scaffolds
Cc1nc2ccc(COC(=O)CNC(C)C)cc2o1,test_scaffolds
Cc1nc2cc(COC(=O)CNC(C)C)ccc2o1,test_scaffolds
O=C(Cn1cccn1)c1ccc(-c2ccccc2)cc1,test_scaffolds
O=C(CCc1cc(Cl)cs1)N1CCOc2cc(F)ccc21,test_scaffolds
O=C(NCC1(c2ccccc2F)CC1)c1cccc(-n2cccn2)n1,test_scaffolds
CC(C)(CNC(=O)OC(C)(C)C)NC(=O)c1ccnc2ccccc12,test_scaffolds
CCOCC(=O)Nc1cc(-c2ccco2)nn1-c1ccc(F)cc1F,test_scaffolds
COCCC(=O)Nc1cc(-c2ccco2)nn1-c1ccc(F)cc1F,test_scaffolds
COC(C)C(=O)Nc1cc(-c2ccco2)nn1-c1ccc(F)cc1F,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)c1ccc(Cn2ccnc2)cc1,test_scaffolds
Cc1ccc(C(=O)N2CCOCC2)cc1NC(=O)c1cscn1,test_scaffolds
CN(CC(=O)N1CCCCCC1)c1ccc(N)cn1,test_scaffolds
CN(CCC(=O)N1CCCCC1)c1ccc(N)cn1,test_scaffolds
Cc1cc(C(O)Cn2cc(N)cn2)c(C)n1C(C)C,test_scaffolds
Cc1ccc(C(=O)N2CCOCC2)cc1NC(=O)c1ccoc1,test_scaffolds
Cc1ccc(C(=O)N2CCOCC2)cc1NC(=O)C(C)OCC1CC1,test_scaffolds
Cc1ccc(Cl)cc1N1CCC(CNCc2ccncc2)C1,test_scaffolds
Cc1ccc(C(=O)N2CCOCC2)cc1NC(=O)COCC1CC1,test_scaffolds
Cc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)ccc2C)c(C)o1,test_scaffolds
CCC1CCC(NC(=O)c2ccc(Cn3ccnc3)cc2)CC1,test_scaffolds
CC1COCC(C)N1C(=O)Cc1coc(-c2ccc(Cl)cc2)n1,test_scaffolds
CC1CCCC(N(C)C(=O)c2ccc(Cn3ccnc3)cc2)C1,test_scaffolds
CC1COCC(C)N1C(=O)CCCOc1cccc(F)c1,test_scaffolds
CC1COCC(C)N1C(=O)c1ccc(S(=O)(=O)NC(C)(C)C)o1,test_scaffolds
Cc1oc(-c2ccccc2)nc1CC(=O)N1C(C)COCC1C,test_scaffolds
O=C(OCc1ccc2c(c1)OCCO2)C1CCCN1,test_scaffolds
CCCc1cc(C(=O)N2C(C)COCC2C)sc1C,test_scaffolds
CSc1ccsc1C(=O)N1C(C)COCC1C,test_scaffolds
CC(=O)c1ccn(S(=O)(=O)c2cccc(C)c2)c1,test_scaffolds
CC1COCC(C)N1C(=O)C1CCN(CC(F)(F)F)CC1,test_scaffolds
COc1cc(C#N)ccc1OCCCC(=O)N1C(C)COCC1C,test_scaffolds
O=C(NCc1ncc(-c2ccccc2)o1)c1ccc(C(F)(F)F)nc1,test_scaffolds
CC1COCC(C)N1C(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CC(C)c1noc(CCCC(=O)N2C(C)COCC2C)n1,test_scaffolds
Cc1csc(=O)n1CCC(=O)N1C(C)COCC1C,test_scaffolds
Cc1[nH]c(=O)c(C(=O)NC2CCCCC2)c(C)c1N,test_scaffolds
CCc1sc(C(=O)N2C(C)COCC2C)cc1C,test_scaffolds
CCCn1nccc1NC(=O)c1ccc(Cn2ccnc2)cc1,test_scaffolds
CC1COCC(C)N1C(=O)c1sccc1SC(F)F,test_scaffolds
C#CCN1CCC(C(=O)N2C(C)COCC2C)CC1,test_scaffolds
CC1COCC(C)N1C(=O)CCCOc1ccc(F)cc1F,test_scaffolds
Cc1ccc(Cl)c(OCCc2ncc(N)cn2)c1,test_scaffolds
CCCCS(=O)(=O)N1CCC(C(=O)N2C(C)COCC2C)CC1,test_scaffolds
CC1COCC(C)N1C(=O)COc1ccc(N2CCCC2=O)cc1,test_scaffolds
Nc1ccc2nc(-c3ccc4c(c3)CC(=O)N4)cn2c1,test_scaffolds
Nc1cccn2cc(-c3ccc4c(c3)CC(=O)N4)nc12,test_scaffolds
COc1cc(C)c(C(C)NC(=O)c2ccc[nH]2)cc1OC,test_scaffolds
Cc1cc(C)cc(CCNC(=O)COCC2CCCO2)c1,test_scaffolds
Cc1ccc(-c2[nH]nc(N)c2-c2ccccn2)cc1C,test_scaffolds
Cc1cc(C)cc(CCNC(=O)c2ccc3nncn3c2)c1,test_scaffolds
O=C(NCc1ccc(F)cc1C(F)(F)F)c1ccc[nH]1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)C(C)OCC2CCCO2)c1,test_scaffolds
O=C(COCC1CC1)N1CCCN(C(=O)c2ccncc2)CC1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)C(C)Cc2c(C)noc2C)c1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)c2cnccn2)c1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)c2ccc(=O)n(-c3ccccc3)n2)c1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)c2sccc2-n2cnnn2)c1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)C(C)Sc2nncn2C)c1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)c2ccccc2-n2cnnn2)c1,test_scaffolds
COC(CCc1ccc2nc(C)oc2c1)(OC)OC,test_scaffolds
COC(CCc1ccc2oc(C)nc2c1)(OC)OC,test_scaffolds
COC(OC)(OC)C(C)(C)c1ccc2ncoc2c1,test_scaffolds
CCn1nc(C(=O)Nc2cccc(N3CCCCCC3)c2)ccc1=O,test_scaffolds
Cc1nc(C)c(C(=O)Nc2cccc(N3CCCCCC3)c2)s1,test_scaffolds
COc1ccccc1-c1[nH]nc(N)c1-c1ccccn1,test_scaffolds
COc1cccc(-c2[nH]nc(N)c2-c2ccccn2)c1,test_scaffolds
COc1ccc(-c2[nH]nc(N)c2-c2ccccn2)cc1,test_scaffolds
Nc1n[nH]c(COc2ccccc2)c1-c1ccccn1,test_scaffolds
CC(=O)c1cc(-c2cn(C)c3ccccc23)n(C)c1C,test_scaffolds
CC(=O)c1cc(-c2c(C)[nH]c3ccccc23)n(C)c1C,test_scaffolds
CC(=O)c1cc(-c2c(C)n(C)c3ccccc23)[nH]c1C,test_scaffolds
N#Cc1c[nH]c(-c2ccc3c(c2)NC(=O)CO3)cc1=O,test_scaffolds
CC(=O)c1ccn(S(=O)(=O)c2ccc(F)cc2)c1,test_scaffolds
Nc1ccc2nc(C(=O)NCc3ccccn3)cn2c1,test_scaffolds
Nc1ccc2nc(C(=O)NCc3ccncc3)cn2c1,test_scaffolds
Cc1cc(OCc2c[nH]c3ccccc23)nc(C)c1N,test_scaffolds
COCCCNc1nccc(-c2ccccc2)c1C#N,test_scaffolds
Cc1nc2cc(-c3[nH]nc4c3CNCC4)ccc2n1C,test_scaffolds
Cc1c(N)c(-c2ccc3nc(C4CC4)[nH]c3c2)nn1C,test_scaffolds
Nc1cnc(CCOc2ccc(F)cc2Cl)nc1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3ccc(F)cc3C)c2n1,test_scaffolds
CCCc1nnc(NC(=O)CSc2nncs2)s1,test_scaffolds
Cc1cc(Cl)ccc1N1CCC(CNCc2ccncc2)C1,test_scaffolds
O=C(NC(c1ccccc1)c1ccncc1)c1cn2cccnc2n1,test_scaffolds
COc1ccc(F)cc1-c1csc(NC(=O)C(C)NC(C)=O)n1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3ccc(CC#N)cc3)c2n1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Nc2n[nH]c(-c3ccc(C)cc3)n2)c1,test_scaffolds
O=C(Nc1ccc(N2CCCCC2)cn1)c1ccc2ccccc2n1,test_scaffolds
Cc1ccccc1C1CC(C)N(Cc2nnc(C3CC3)o2)C1,test_scaffolds
O=C(Nc1ccc(N2CCCCC2)cn1)c1cc(=O)c2ccccc2o1,test_scaffolds
CC(OCc1ccccc1)C(=O)Nc1ccc(N2CCCCC2)cn1,test_scaffolds
O=C(Cc1cn2ccsc2n1)Nc1ccc(N2CCCCC2)cn1,test_scaffolds
CC(C)(C)CC(=O)N1CCCC1C(=O)N(Cc1ccccc1)C1CC1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)Nc2ccc(N3CCCCC3)cn2)c1,test_scaffolds
CC(C)C(=O)N1CCCC1C(=O)N(Cc1ccccc1)C1CC1,test_scaffolds
COc1ccc(N(C)S(=O)(=O)c2cccc3cc(C)cnc23)cn1,test_scaffolds
CCCC(=O)N1CCCC1C(=O)N(Cc1ccccc1)C1CC1,test_scaffolds
Cc1ccc(CN(C)S(=O)(=O)c2ccc(C)c3ncccc23)s1,test_scaffolds
CCS(=O)(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
CS(=O)(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
NS(=O)(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
COCCS(=O)(=O)N1CCN(Cc2ccccc2OC)CC1,test_scaffolds
COc1ccccc1CN1CCN(S(=O)(=O)N(C)C(C)C)CC1,test_scaffolds
COc1ccc(C2CC(C)N(Cc3nnc(C4CC4)o3)C2)cc1,test_scaffolds
Cc1cccc(C(=O)NC2CC2c2cccc(Cl)c2)n1,test_scaffolds
N#Cc1ccc(C(=O)NC2CC2c2cccc(Cl)c2)nc1,test_scaffolds
O=C(NC1CC1c1cccc(Cl)c1)c1cccc(-n2cnnn2)c1,test_scaffolds
COc1ccc(CC(=O)NC2CC2c2cccc(Cl)c2)cc1OC,test_scaffolds
CN(C)C(=O)Cn1cc(C(=O)NC2CC2c2cccc(Cl)c2)nn1,test_scaffolds
O=C(NC1CC1c1cccc(Cl)c1)c1ccccn1,test_scaffolds
CC(=O)c1cc(-c2ccc3c(c2)CC(=O)N3)n(C)c1C,test_scaffolds
CC(=O)c1cc(-c2ccc3c(c2)CC(=O)N3C)[nH]c1C,test_scaffolds
Nc1cnn(CCCOc2ccc3ncccc3c2)c1,test_scaffolds
Nc1ccc(N2CCC(Cc3ccccc3)CC2)nn1,test_scaffolds
O=C(CCn1ccccc1=O)Nc1ccc(N2CCOCC2)cn1,test_scaffolds
COc1ccc(C2CC(C(C)=O)C(=O)O2)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1C1CC(C(C)=O)C(=O)O1,test_scaffolds
CCCn1nnnc1CN1CCCC(OCC)C1,test_scaffolds
CCOC1CCCN(CC(=O)c2[nH]c(C)c(C(C)=O)c2CC)C1,test_scaffolds
CCOC1CCCN(CC(=O)c2[nH]c(C)c(C(C)=O)c2C)C1,test_scaffolds
CC(=O)c1cc(-c2ccc3c(c2)CCCO3)n(C)c1C,test_scaffolds
Nc1cnc(CCOc2ccc3c(c2)CCCC3)nc1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)NC1CCc2c(O)cccc21,test_scaffolds
Cc1nc2ccc(-c3cc(Cl)c(C#N)cn3)cc2o1,test_scaffolds
Cc1ccc(CN(C)C(=O)Nc2cccc3cccnc23)s1,test_scaffolds
O=C(CCCNc1ncccn1)N1CCOC(c2ccccc2)C1,test_scaffolds
Cc1nc2ccc(CCn3nc(C)c(N)c3C)cc2o1,test_scaffolds
CC(=O)c1cc(-c2cc(C)n(C)c2C)n(C2CC2)c1C,test_scaffolds
Nc1n[nH]c(-c2ccccc2Cl)c1-c1ccccn1,test_scaffolds
Nc1n[nH]c(-c2cccc(Cl)c2)c1-c1ccccn1,test_scaffolds
Nc1n[nH]c(-c2ccc(Cl)cc2)c1-c1ccccn1,test_scaffolds
CN(CC(=O)NCc1ccncc1)c1ccc(N)cn1,test_scaffolds
Cc1nn(C)c(-c2ccc(OC3CCCC3)cc2)c1N,test_scaffolds
CC1CN(CC(=O)N(C2CCCC2)C2CC2)CC(C)O1,test_scaffolds
CCc1ccccc1OCCc1nc(C)c(N)c(C)n1,test_scaffolds
CCc1cccc(OCCc2nc(C)c(N)c(C)n2)c1,test_scaffolds
CCc1ccc(OCCc2nc(C)c(N)c(C)n2)cc1,test_scaffolds
Cc1cccc(C)c1OCCc1nc(C)c(N)c(C)n1,test_scaffolds
Cc1ccc(C)c(OCCc2nc(C)c(N)c(C)n2)c1,test_scaffolds
Cc1ccc(OCCc2nc(C)c(N)c(C)n2)c(C)c1,test_scaffolds
Cc1cccc(OCCc2nc(C)c(N)c(C)n2)c1C,test_scaffolds
Cc1cc(C)cc(OCCc2nc(C)c(N)c(C)n2)c1,test_scaffolds
Cc1ccc(OCCc2nc(C)c(N)c(C)n2)cc1C,test_scaffolds
CC(C)(C)c1cccc(OCCc2ncc(N)cn2)c1,test_scaffolds
Nc1cnn(CCc2cc(Br)cs2)c1,test_scaffolds
Nc1n[nH]c(-c2ccc(F)c(F)c2)c1-c1ccccn1,test_scaffolds
Nc1cnn(CCCCc2ccc3[nH]c(=O)oc3c2)c1,test_scaffolds
Nc1cnn(CCCCc2ccc3oc(=O)[nH]c3c2)c1,test_scaffolds
Nc1ccc2nc(CC(=O)N3CCCCCC3)cn2c1,test_scaffolds
Cc1nc2ccc(N)cn2c1CC(=O)N1CCCCC1,test_scaffolds
CC(C)c1nc2ccc(C3NCCN(C)C3=O)cc2[nH]1,test_scaffolds
CC(=O)C1CC(c2ccc(Cl)cc2Cl)OC1=O,test_scaffolds
CC(=O)C1CC(c2ccc(Cl)c(Cl)c2)OC1=O,test_scaffolds
CCC1C(=O)NCCN1CCNS(=O)(=O)c1ccccc1,test_scaffolds
Cc1nc2cc(COC(=O)CNC3CC3)ccc2n1C,test_scaffolds
COc1ccccc1OCCc1nc(C)c(N)c(C)n1,test_scaffolds
COc1cccc(OCCc2nc(C)c(N)c(C)n2)c1,test_scaffolds
COc1ccc(OCCc2nc(C)c(N)c(C)n2)cc1,test_scaffolds
Nc1cnn(CC(=O)c2ccc3c(c2)CCCS3)c1,test_scaffolds
Cc1cc(-c2cc(Cl)c(C#N)cn2)c(C)n1C(C)C,test_scaffolds
CC(=O)Nc1ccc(NCc2cnn(Cc3ccccc3)c2)cc1,test_scaffolds
COc1cccc(NCc2cnn(Cc3ccccc3)c2)c1,test_scaffolds
CCC(=O)Nc1cccc(NCc2cnn(Cc3ccccc3)c2)c1,test_scaffolds
O=C1CCCN1c1cccc(NCc2cnn(Cc3ccccc3)c2)c1,test_scaffolds
CC(=O)c1ccc(OCc2noc(C(C)(C)C)n2)cc1,test_scaffolds
CC(C)(C)c1nc(COc2ccc(C#N)cc2)no1,test_scaffolds
COc1ccccc1OCc1noc(C(C)(C)C)n1,test_scaffolds
CC(C)(C)c1nc(COc2ccccc2C(N)=O)no1,test_scaffolds
CC(=O)Nc1ccc(OCc2noc(C(C)(C)C)n2)cc1,test_scaffolds
COC(=O)c1cccc(OCc2noc(CC(C)C)n2)c1,test_scaffolds
COC(=O)Cc1ccc(OCc2noc(C(C)(C)C)n2)cc1,test_scaffolds
COc1cc(C(C)=O)ccc1OCc1noc(C(C)(C)C)n1,test_scaffolds
CC(C)(C)c1nc(COc2cccc(C#N)c2)no1,test_scaffolds
COc1cc(C#N)ccc1OCCS(=O)c1cc(C)ccc1C,test_scaffolds
COc1cc(C#N)ccc1OCCS(=O)c1ccc(Cl)cc1,test_scaffolds
COc1cc(C#N)ccc1OCCS(=O)c1ccccc1,test_scaffolds
c1cc(OCc2nc(C3CC3)no2)cc(-n2cnnn2)c1,test_scaffolds
c1cc(OCc2noc(-c3cccs3)n2)cc(-n2cnnn2)c1,test_scaffolds
CS(=O)(=O)c1ccc(OCCS(=O)c2ccccc2)cc1,test_scaffolds
Cc1noc(CCNC(=O)NCC(C)(C)c2ccccc2Cl)n1,test_scaffolds
Cc1noc(CCNC(=O)N(C)Cc2ccc(C)s2)n1,test_scaffolds
Cc1ccc(CN(C)C(=O)NCC(=O)N2CCc3ccccc32)s1,test_scaffolds
Cc1ccc(CN(C)C(=O)NCCCc2cnn(C)c2)s1,test_scaffolds
OC(CN(Cc1ccc(F)cc1)C1CC1)c1cccc(F)c1,test_scaffolds
Cc1ccc(C)c(CC(=O)N2CCN(c3ccc(O)cc3)CC2)c1,test_scaffolds
O=C(NCCC(=O)N1CCCC(O)C1)c1n[nH]c2ccccc12,test_scaffolds
Cc1cc(NC(=O)CCNC(=O)c2n[nH]c3ccccc23)no1,test_scaffolds
CC(=O)N1CCN(CC(=O)NCCCC2CCCCC2)CC1,test_scaffolds
O=C(CCNC(=O)c1n[nH]c2ccccc12)NC1CC1c1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccc(=O)n(C)c2)cc1,test_scaffolds
CCc1cc(NC(=O)c2ccccc2NC(=O)c2ccccc2)[nH]n1,test_scaffolds
CCc1cc(NC(=O)c2ccccc2SCC2CCCO2)[nH]n1,test_scaffolds
CCc1cc(NC(=O)c2cc(S(=O)(=O)NC3CC3)ccc2C)[nH]n1,test_scaffolds
CCc1cc(NC(=O)c2ccc(-c3ccccc3)nc2C)[nH]n1,test_scaffolds
CCc1cc(NC(=O)c2cccnc2Nc2ccccc2OC)[nH]n1,test_scaffolds
Cc1cc(C(=O)Nc2c(C)cnn2C2CCCc3ccccc32)[nH]n1,test_scaffolds
Cc1ccccc1-n1c(C)nnc1SCC(O)c1cccc(F)c1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)NCc2sccc2C)CC1,test_scaffolds
CC(C)Oc1cccc(CN2CCN(C(=O)N(C)C)CC2)c1,test_scaffolds
CC(C(=O)N(C)c1ccccc1)N1CCOC(C)(C)C1,test_scaffolds
CC(c1nc(-c2ccccc2)no1)N1CCOC(C)(C)C1,test_scaffolds
CC1(C)CN(Cc2nc(Cc3ccccc3)no2)CCO1,test_scaffolds
Cc1cccc(N(CCC#N)C(=O)CN2CCOC(C)(C)C2)c1C,test_scaffolds
CC1(C)CN(CC(=O)N2CCN(C(=O)C3CC3)CC2)CCO1,test_scaffolds
COc1ccc(S(=O)(=O)N(C)C(=O)CC2CCCC2)cc1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)N(C)C(=O)C2CCOCC2)c(C)c1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)CN(C)c1ccccc1,test_scaffolds
COc1ccc(-n2ccc(C(=O)NCCCc3cn[nH]c3C)n2)cc1,test_scaffolds
O=C(c1ccccc1F)N1CCN(CC(O)c2cccc(F)c2)CC1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)c1cc2ccccc2n1C,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)Cc1nc(-c2ccco2)oc1C,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)c1ccn(-c2ccccc2Cl)n1,test_scaffolds
CCn1cc(CC(=O)NCCCc2cn[nH]c2C)c2ccccc21,test_scaffolds
CCOc1ccc2cc(C(=O)NCCCc3cn[nH]c3C)[nH]c2c1,test_scaffolds
CN1C(=O)Cc2cc(COC(=O)CNC3CC3)ccc21,test_scaffolds
Nc1ccc(N(CCC(=O)N2CCCC2)C2CC2)nc1,test_scaffolds
Cc1nn(CCc2cc(C)n(C(C)C)c2C)c(C)c1N,test_scaffolds
CN1C(=O)CCOc2ccc(C3NCCNC3=O)cc21,test_scaffolds
CN1CCNC(c2ccc3c(c2)NC(=O)CCO3)C1=O,test_scaffolds
COc1cccc(OCCc2ncc(N)cn2)c1OC,test_scaffolds
COc1cc(OC)cc(OCCc2ncc(N)cn2)c1,test_scaffolds
N#Cc1c(-c2ccccc2)ccnc1NCc1ccco1,test_scaffolds
O=C(NC1CC1)C(O)c1ccc(OC2CCCC2)cc1,test_scaffolds
COc1ccc(C2CC(C(C)=O)C(=O)O2)cc1C(C)C,test_scaffolds
COc1ccc(C(C)C)cc1C1CC(C(C)=O)C(=O)O1,test_scaffolds
CN(CC(=O)NC1CCCCCC1)c1ccc(N)cn1,test_scaffolds
CC1CCN(C(=O)CCN(C)c2ccc(N)cn2)CC1,test_scaffolds
Cc1cc2c(cc1COC(=O)C1CCCN1)OCCO2,test_scaffolds
CC(=O)c1ccn(S(=O)(=O)c2ccc(C)c(C)c2)c1,test_scaffolds
CC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2C)c1,test_scaffolds
CC(=O)c1ccn(S(=O)(=O)c2cc(C)ccc2C)c1,test_scaffolds
CCc1ccc(S(=O)(=O)n2ccc(C(C)=O)c2)cc1,test_scaffolds
Cc1nc(CCOc2ccccc2Cl)nc(C)c1N,test_scaffolds
Cc1nc(CCOc2cccc(Cl)c2)nc(C)c1N,test_scaffolds
Cc1nc(CCOc2ccc(Cl)cc2)nc(C)c1N,test_scaffolds
Cn1cc(C(=O)Nc2ccc(OCCc3ccccc3)nc2)ccc1=O,test_scaffolds
COc1cc(C2CC(C(C)=O)C(=O)O2)c(OC)cc1C,test_scaffolds
CN1C(=O)Cc2cc(-c3cn4cc(N)ccc4n3)ccc21,test_scaffolds
CN1C(=O)Cc2cc(-c3cn4cccc(N)c4n3)ccc21,test_scaffolds
Cc1c(C(=O)NC(C)(C)c2cccc(F)c2)cnn1-c1ccccn1,test_scaffolds
Cn1c(=O)ccn(CC(=O)NC(C)(C)c2cccc(F)c2)c1=O,test_scaffolds
COc1ccc(CC(=O)NC(C)(C)c2cccc(F)c2)cc1OC,test_scaffolds
CC(C)(NC(=O)Cc1c[nH]c2ccc(F)cc12)c1cccc(F)c1,test_scaffolds
CC(C)(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1cccc(F)c1,test_scaffolds
Cn1cccc1C(=O)NC(C)(C)c1cccc(F)c1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NC(C)(C)c1cccc(F)c1,test_scaffolds
CC(C)(NC(=O)Cn1cnc2ccccc2c1=O)c1cccc(F)c1,test_scaffolds
CCC(=O)N1CCCC(C(=O)NC(C)(C)c2cccc(F)c2)C1,test_scaffolds
O=C1CCCC(c2ccc3c(c2)CCCS3(=O)=O)C1,test_scaffolds
CC(C)(NC(=O)C1COc2ccccc21)c1cccc(F)c1,test_scaffolds
COC(=O)N1CCCC(C(=O)NC(C)(C)c2cccc(F)c2)C1,test_scaffolds
CC(OCC1CCCO1)C(=O)NC(C)(C)c1cccc(F)c1,test_scaffolds
CCOC(=O)N1CCCC(C(=O)NC(C)(C)c2cccc(F)c2)C1,test_scaffolds
CC(C)(NC(=O)COCC1CCCO1)c1cccc(F)c1,test_scaffolds
CC(C)(NC(=O)c1cccc2c1OCC(=O)N2)c1cccc(F)c1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NC(C)(C)c2cccc(F)c2)cc1,test_scaffolds
Cc1nc(CCOc2ccc(F)cc2F)nc(C)c1N,test_scaffolds
Cc1nc(CCOc2ccc(F)c(F)c2)nc(C)c1N,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)COC1CCCCC1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O,test_scaffolds
COc1ccc2[nH]cc(CC(=O)NCCCc3cn[nH]c3C)c2c1,test_scaffolds
COc1cccc2cc(C(=O)NCCCc3cn[nH]c3C)oc12,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)c1ccc(Cn2ccnc2)cc1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)c1ccn(-c2ccc(F)cc2)n1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)c1cc2ccc(Cl)cc2[nH]1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)C1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)c1cc2cc(Cl)ccc2[nH]1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)c1cc2cc(F)ccc2[nH]1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)c1cc2c(F)cccc2[nH]1,test_scaffolds
CNc1snc(C)c1C(=O)NCCCc1cn[nH]c1C,test_scaffolds
COc1ccc(S(=O)(=O)n2ccc(C(C)=O)c2)cc1,test_scaffolds
COC(OC)(OC)C(C)(C)c1ccc2nc(C)oc2c1,test_scaffolds
COC(OC)(OC)C(C)(C)c1ccc2oc(C)nc2c1,test_scaffolds
Cc1nc(COc2cccc3ccccc23)nc(C)c1N,test_scaffolds
CC(=O)c1cc(-c2ccc3c(c2)CCC3)n(C2CC2)c1C,test_scaffolds
CSc1cccc(NC(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
CSc1cccc(NC(=O)Nc2ccccc2N2CCCC2=O)c1,test_scaffolds
CN(CC1CCCCC1)C(=O)CSc1nncs1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N(C)C(=O)CC2CCCC2)cc1,test_scaffolds
OC(CSc1nncn1-c1cccc(Cl)c1)c1cccc(F)c1,test_scaffolds
Cn1nc(C(C)(C)C)cc1C(=O)Oc1ccc(-n2cnnn2)cc1,test_scaffolds
CN(CC(=O)NC(Cc1ccccc1)C1CC1)S(C)(=O)=O,test_scaffolds
CCOC(C)C(=O)NC(Cc1ccccc1)C1CC1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)NC(Cc2ccccc2)C2CC2)c1C,test_scaffolds
O=C(NC(Cc1ccccc1)C1CC1)c1ccc2nncn2c1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(NC(=O)C3CC3)cc2)ccc1=O,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)Nc1ccc(C#N)cc1,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)Nc1cccc(C#N)c1,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)Nc1ccc(F)cc1Cl,test_scaffolds
CSc1cccc(NC(=O)Nc2ccc(N3CCCC3=O)cc2)c1,test_scaffolds
CCC(C(=O)NC(Cc1ccccc1)C1CC1)c1c(C)noc1C,test_scaffolds
Cc1ccc(CN(C)C(=O)CCc2ccncc2)s1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2ccc3[nH]cnc3c2)s1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNC(=O)COc2ccccc2)s1,test_scaffolds
COc1ccccc1CN1CCN(C(=O)C(NC(N)=O)C(C)C)CC1,test_scaffolds
Cc1nn(CC(=O)NC(Cc2ccccc2)C2CC2)c(C)c1Cl,test_scaffolds
CC(=O)N(C)CC(=O)NC(Cc1ccccc1)C1CC1,test_scaffolds
CC(=O)NC(C(=O)NC(Cc1ccccc1)C1CC1)C(C)C,test_scaffolds
CC(Cc1ccc(Cl)cc1)N(C)C(=O)c1ccc2nncn2c1,test_scaffolds
Cc1cccc(CC(=O)NC(C)(C)c2nc(C)c(C)s2)c1,test_scaffolds
Cc1ccc(C(=O)NC(C)(C)c2nc(C)c(C)s2)c(C)n1,test_scaffolds
COc1ccc(CC(=O)NC(C)(C)c2nc(C)c(C)s2)cc1OC,test_scaffolds
Cc1nc(C(C)(C)NC(=O)Cc2ccc(OCC#N)cc2)sc1C,test_scaffolds
Cc1nc(C(C)(C)NC(=O)CC2OCCc3ccccc32)sc1C,test_scaffolds
Cc1nc(C(C)(C)NC(=O)c2ccc(C(F)(F)F)nc2)sc1C,test_scaffolds
Cc1ccccc1CC(=O)NC(C)(C)c1nc(C)c(C)s1,test_scaffolds
COc1ccc(CC(=O)NC(C)(C)c2nc(C)c(C)s2)cc1,test_scaffolds
COc1cccc(CC(=O)NC(C)(C)c2nc(C)c(C)s2)c1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)C(C)c2ccccc2F)sc1C,test_scaffolds
Cc1ccccc1OCc1[nH]nc(N)c1-c1ccccn1,test_scaffolds
Cc1cccc(OCc2[nH]nc(N)c2-c2ccccn2)c1,test_scaffolds
Cc1ccc(OCc2[nH]nc(N)c2-c2ccccn2)cc1,test_scaffolds
COc1cc(CC(=O)NC(C)(C)c2nc(C)c(C)s2)ccc1C,test_scaffolds
Cc1nc(C(C)(C)NC(=O)Cc2c(C)nn(C)c2C)sc1C,test_scaffolds
Cc1nc(C(C)(C)NC(=O)CSc2ccncc2)sc1C,test_scaffolds
CSc1ccc(C(=O)NC(C)(C)c2nc(C)c(C)s2)cn1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)Cc2cccc(OC(C)C)c2)sc1C,test_scaffolds
Cc1nc(C(C)(C)NC(=O)c2ccc3ncccc3c2)sc1C,test_scaffolds
COc1ncccc1C(=O)NC(C)(C)c1nc(C)c(C)s1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)c2ccoc2)sc1C,test_scaffolds
CC(=O)c1cc(-c2c(C)n(C)c3ccccc23)n(C)c1C,test_scaffolds
CCOc1ncccc1C(=O)NC(C)(C)c1nc(C)c(C)s1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)c2cc(C(C)(C)C)nn2C)sc1C,test_scaffolds
Cc1nc(C(C)(C)NC(=O)CSc2nncs2)sc1C,test_scaffolds
Cc1cc(C(=O)NC(C)(C)c2nc(C)c(C)s2)on1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)C2COc3ccccc32)sc1C,test_scaffolds
Cc1nc(C(C)(C)NC(=O)Cc2c(F)cccc2Cl)sc1C,test_scaffolds
COC(=O)c1ccc(C(=O)NC(C)(C)c2nc(C)c(C)s2)cn1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)Cc2ccc(Cl)cc2)sc1C,test_scaffolds
CCSc1ccc(C(=O)NC(C)(C)c2nc(C)c(C)s2)cn1,test_scaffolds
CN1C(=O)COc2ccc(-c3cc(=O)c(C#N)c[nH]3)cc21,test_scaffolds
CC1Oc2ccc(-c3cc(=O)c(C#N)c[nH]3)cc2NC1=O,test_scaffolds
CC(=O)c1ccn(S(=O)(=O)c2ccc(F)c(C)c2)c1,test_scaffolds
CC(=O)c1ccn(S(=O)(=O)c2ccc(F)cc2C)c1,test_scaffolds
Nc1[nH]nc(O)c1Cc1ccc(Oc2ccccc2)cc1,test_scaffolds
Cc1nc2ccc(N)cn2c1C(=O)NCc1cccnc1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)COCC2CC2)sc1C,test_scaffolds
CN(C)C(=O)C1CCCN1C(=O)Nc1cccc2ccccc12,test_scaffolds
CCOc1ccc(CC(=O)NC(C)(C)c2nc(C)c(C)s2)cc1,test_scaffolds
CC(C)c1nc2cc(-c3[nH]nc4c3CNCC4)ccc2[nH]1,test_scaffolds
CC(C)n1cnc2cc(-c3[nH]nc4c3CNCC4)ccc21,test_scaffolds
CS(=O)(=O)c1ccc(C(O)CN(Cc2ccccc2)C2CC2)cc1,test_scaffolds
Nc1ccc2nc(-c3ccc4c(c3)CCCS4)cn2c1,test_scaffolds
Nc1cccn2cc(-c3ccc4c(c3)CCCS4)nc12,test_scaffolds
COC1CCCN(C(=O)CCNC(=O)c2n[nH]c3ccccc23)C1,test_scaffolds
CC(=O)c1cc(-c2ccc3c(c2)CC(=O)N3C)n(C)c1C,test_scaffolds
CC(=O)c1cc(-c2ccc3c(c2)C(C)(C)C(=O)N3)[nH]c1C,test_scaffolds
Cn1cccc1C(=O)Nc1ccc(OCC2CCOCC2)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(OCC3CCOCC3)cc2)c(=O)[nH]1,test_scaffolds
CC(C)(CNC(=O)c1nccnc1N)c1ccccc1Cl,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCCCOCC3CCCO3)cc12,test_scaffolds
CC(=O)C1CC(c2ccccc2Br)OC1=O,test_scaffolds
C=CCCCN(C)C(=O)C1CSc2ccccc21,test_scaffolds
C=CCCCN(C)C(=O)c1ccnc2ccccc12,test_scaffolds
C=CCCCN(C)C(=O)C1CCCN1c1ncnc2sccc12,test_scaffolds
C=CCCCN(C)C(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O,test_scaffolds
CC(=O)c1cc(-c2ccc3c(c2)OCO3)n(C2CC2)c1C,test_scaffolds
C=CCCCN(C)C(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
C=CCCCN(C)C(=O)c1csc(-c2ccc(C)o2)n1,test_scaffolds
Cc1nc(N2CCN(c3ccccc3)CC2)nc(C)c1N,test_scaffolds
C=CCCCN(C)C(=O)c1ccc2ncccc2c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(Cc3cccc(Cl)c3)C(C)C)cc12,test_scaffolds
C=CCCCN(C)C(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CC(=O)c1ccn(S(=O)(=O)c2cccc(Cl)c2)c1,test_scaffolds
Cc1nc(-c2cc(C(=O)N3CC(C(N)=O)CCC3C)n(C)c2)cs1,test_scaffolds
C=CCCCN(C)C(=O)C1CCCCN1C(=O)c1ccco1,test_scaffolds
C=CCCCN(C)C(=O)c1cnc2ccccn2c1=O,test_scaffolds
Nc1cnc(CCOc2cc(Cl)ccc2Cl)nc1,test_scaffolds
Nc1cnc(CCOc2cccc(Cl)c2Cl)nc1,test_scaffolds
Nc1cnc(CCOc2cc(Cl)cc(Cl)c2)nc1,test_scaffolds
Nc1cnc(CCOc2ccc(Cl)c(Cl)c2)nc1,test_scaffolds
C=CCCCN(C)C(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
COC1CCCN(C(=O)c2cc(-c3csc(C)n3)cn2C)C1,test_scaffolds
C=CCCCN(C)C(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
C=CCCCN(C)C(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
C=CCCCN(C)C(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
C=CCCCN(C)C(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
C=CCCCN(C)C(=O)c1ccc2cc(OC)ccc2n1,test_scaffolds
C=CCCCN(C)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
C=CCCCN(C)C(=O)c1cc2ccc(C)cc2nc1C,test_scaffolds
Cc1ccc(C(=O)N2CCN(CC(O)c3ccccc3F)CC2)cc1,test_scaffolds
C=CCCCN(C)C(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
COC(=O)N(C)CCCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CCOc1cc(C(=O)N2CCN(Cc3ccccc3)CC2C)ccn1,test_scaffolds
COCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CC(C)OCCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2C)c(=O)[nH]1,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)CCc1cnn(C)c1,test_scaffolds
COC(=O)CCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2C)no1,test_scaffolds
N#Cc1cccc(NC(=O)N(Cc2ccc(F)cc2F)C2CC2)c1,test_scaffolds
CCC(CC)C(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CCC(C)(C)C(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
COCCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
C=CCCOC(C)C(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CC(C)COCCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CCOC(CC)C(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
COCCCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)C(C)(C)C,test_scaffolds
FC(F)(F)c1cc(-n2ccnc2)n2ncnc2n1,test_scaffolds
Cc1nc(CCOc2ccccc2C(C)C)nc(C)c1N,test_scaffolds
Cc1ccc(C)c(OCCc2nc(C)c(N)c(C)n2)c1C,test_scaffolds
Cc1cc(C)c(OCCc2nc(C)c(N)c(C)n2)cc1C,test_scaffolds
Cc1cc(C)c(OCCc2nc(C)c(N)c(C)n2)c(C)c1,test_scaffolds
Nc1cnn(CCCCc2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
Cn1c(=O)oc2cc(CCCCn3cc(N)cn3)ccc21,test_scaffolds
Cn1c(=O)oc2ccc(CCCCn3cc(N)cn3)cc21,test_scaffolds
Nc1ccc2nc(CCC(=O)N3CCCCCC3)cn2c1,test_scaffolds
O=C1CNc2cccc(Cl)c2N1CCc1ccccc1,test_scaffolds
Cc1ccc(CN(C)C(=O)Nc2cnn(C)c2)s1,test_scaffolds
Cc1ccc(CN(C)C(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)s1,test_scaffolds
Cc1ccc(CN(C)C(=O)Nc2cccc(C(=O)NC3CC3)c2)s1,test_scaffolds
CCOC(C)c1nc(CC(=O)NC(C)C2CCCCC2)cs1,test_scaffolds
CC(NC(=O)CN(C)c1ncnc2[nH]cnc12)C1CCCCC1,test_scaffolds
CC(NC(=O)c1cccc(NC(=O)C2CCCO2)c1)C1CCCCC1,test_scaffolds
Cc1noc(C)c1CCC(=O)NC(C)C1CCCCC1,test_scaffolds
CC(NC(=O)Nc1ccc(F)c(C(N)=O)c1)C(C)(C)c1ccccc1,test_scaffolds
CC(NC(=O)Nc1ccccc1CC(N)=O)C(C)(C)c1ccccc1,test_scaffolds
Cc1nc(CC(=O)NC(C)C2CCCCC2)cs1,test_scaffolds
CCc1nc(CC(=O)NC(C)C2CCCCC2)cs1,test_scaffolds
CC(C)C(=O)Nc1nc(CC(=O)NC(C)C2CCCCC2)cs1,test_scaffolds
Cc1noc(C)c1CC(C)C(=O)NC(C)C1CCCCC1,test_scaffolds
CCn1nc(C)cc1C(=O)NC(C)C1CCCCC1,test_scaffolds
CC(NC(=O)c1cc(C(N)=O)n(-c2ccccc2)n1)C1CCCCC1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)N3CCC(Cc4ccccc4)C3)c2n1,test_scaffolds
O=C(c1cccc2c1OCCO2)N1CCC(Cc2ccccc2)C1,test_scaffolds
CC(=O)NC(C(=O)N1CCC(Cc2ccccc2)C1)C1CCCC1,test_scaffolds
O=C(c1ccc2[nH]ccc2c1)N1CCC(Cc2ccccc2)C1,test_scaffolds
Cn1cc(C(=O)N2CCC(Cc3ccccc3)C2)ccc1=O,test_scaffolds
O=C(CCc1cccnc1)N1CCCCCC1c1ccco1,test_scaffolds
Cc1nc(CC(=O)N2CCCCCC2c2ccco2)cs1,test_scaffolds
CCC(=O)N1CCCC(C(=O)N2CCCCCC2c2ccco2)C1,test_scaffolds
Cc1ccc(C(=O)N2CCCCCC2c2ccco2)c(=O)[nH]1,test_scaffolds
COC(=O)N1CCCC(C(=O)N2CCCCCC2c2ccco2)C1,test_scaffolds
CCOC(=O)N1CCCC(C(=O)N2CCCCCC2c2ccco2)C1,test_scaffolds
CC(C)NC(=O)Nc1ccc(S(=O)(=O)NCC2CC2)cc1,test_scaffolds
CCCNC(=O)Nc1ccc(S(=O)(=O)NCC2CC2)cc1,test_scaffolds
COC1CCCCC1NC(=O)Nc1ccc(Cl)cc1,test_scaffolds
COC1CCCCC1NC(=O)Nc1ccccc1F,test_scaffolds
COC1CCCCC1NC(=O)Nc1ccc(F)cc1,test_scaffolds
COC1CCCCC1NC(=O)Nc1ccc(C)cc1,test_scaffolds
COc1ccccc1NC(=O)NC1CCCCC1OC,test_scaffolds
COC1CCCCC1NC(=O)Nc1ccccc1Cl,test_scaffolds
COC1CCCCC1NC(=O)Nc1cccc(SC)c1,test_scaffolds
COC1CCCCC1NC(=O)Nc1cccc(OC(F)F)c1,test_scaffolds
OC(CNCc1cnn(-c2ccccc2)n1)c1c(F)cccc1F,test_scaffolds
OC(CN(Cc1cccc(F)c1)C1CC1)c1ccccc1F,test_scaffolds
COc1ccccc1CN(CC(O)c1ccccc1F)C1CC1,test_scaffolds
CC1CC(c2ccc(F)cc2)CN1C(=O)c1cc[nH]n1,test_scaffolds
CC1CC(c2ccc(F)cc2)CN1C(=O)CSc1nncs1,test_scaffolds
Cc1cnn(CCC(=O)N2CC(c3ccc(F)cc3)CC2C)c1,test_scaffolds
CCOc1cccc(OCCc2nc(C)c(N)c(C)n2)c1,test_scaffolds
CCOc1ccc(OCCc2nc(C)c(N)c(C)n2)cc1,test_scaffolds
COc1cc(C)ccc1OCCc1nc(C)c(N)c(C)n1,test_scaffolds
CC(NC(=O)Nc1cc(C(F)(F)F)ccc1F)C1CCCO1,test_scaffolds
COCCOc1ncccc1NC(=O)NC(C)c1cc(C)sc1C,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3cccc(Cl)c3C)c2n1,test_scaffolds
Nc1cnn(CC(O)c2cc(Br)cs2)c1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CC(c2ccc(F)cc2)CC1C,test_scaffolds
CC1(C)C(=O)Nc2ccc(COC(=O)CNC3CC3)cc21,test_scaffolds
Cc1cc(-c2nc3ccccc3nc2C#N)c(C)n1C1CC1,test_scaffolds
Nc1ccc(N(CC(=O)NC2CCCCC2)C2CC2)nc1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1cc(F)ccc1Cl,test_scaffolds
CC1CC(c2ccc(F)cc2)CN1C(=O)c1ccco1,test_scaffolds
O=C(NCC1CCCO1)Nc1cc(F)ccc1Cl,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cc(F)ccc1Cl,test_scaffolds
Cn1cc(NC(=O)Nc2cc(F)ccc2Cl)cn1,test_scaffolds
O=C(NCc1ccc(-n2cccn2)cc1)Nc1cc(F)ccc1Cl,test_scaffolds
CC(NC(=O)Nc1cc(F)ccc1Cl)C1CCCO1,test_scaffolds
CN1CCNC(c2ccc3c(c2)N(C)C(=O)CCO3)C1=O,test_scaffolds
CCOc1ccc(Br)cc1NC(=O)N(CCO)C1CC1,test_scaffolds
CCOc1ccc(Br)cc1NC(=O)NCC1CCCO1,test_scaffolds
O=C(OCc1ccc(OC2CCCC2)cc1)C1CCCN1,test_scaffolds
Cc1cc(N)ccc1NS(=O)(=O)CCc1ccccc1,test_scaffolds
CN(c1cccc(N)c1)S(=O)(=O)CCc1ccccc1,test_scaffolds
CC(C)N(CCC(=O)N1CCCCC1)c1ccc(N)cn1,test_scaffolds
CC(C)N(CC(=O)N1CCCCCC1)c1ccc(N)cn1,test_scaffolds
CC(=O)c1ccn(S(=O)(=O)c2ccc(C(C)C)cc2)c1,test_scaffolds
CC(=O)c1ccn(S(=O)(=O)c2c(C)cc(C)cc2C)c1,test_scaffolds
Cc1cc(Cl)ccc1OCCc1nc(C)c(N)c(C)n1,test_scaffolds
Cc1cc(OCCc2nc(C)c(N)c(C)n2)ccc1Cl,test_scaffolds
Cc1ccc(Cl)c(OCCc2nc(C)c(N)c(C)n2)c1,test_scaffolds
CC1(C)C(=O)Nc2ccc(-c3cn4cc(N)ccc4n3)cc21,test_scaffolds
CC1(C)C(=O)Nc2ccc(-c3cn4cccc(N)c4n3)cc21,test_scaffolds
COc1c(N)c(C)c(Cl)c(C)c1-c1csc(CC#N)n1,test_scaffolds
COc1c(Cl)cc(-c2csc(CC#N)n2)c(OC)c1OC,test_scaffolds
CCOc1cc(Cl)c(-c2csc(CC#N)n2)cc1OCC,test_scaffolds
COc1cc(Br)c(-c2csc(CC#N)n2)cc1OC,test_scaffolds
COc1cc(OC)c(-c2csc(CC#N)n2)cc1Br,test_scaffolds
CCOc1ccc(-c2csc(CC#N)n2)cc1Br,test_scaffolds
COc1c(Cl)cc(C)cc1-c1csc(CC#N)n1,test_scaffolds
COc1c(Br)cc(C)cc1-c1csc(CC#N)n1,test_scaffolds
COc1ccc2ccccc2c1-c1csc(CC#N)n1,test_scaffolds
CC(C)Oc1ccc(-c2csc(CC#N)n2)cc1OC(C)C,test_scaffolds
COc1ccc(Cl)c(-c2csc(CC#N)n2)c1,test_scaffolds
CC(C)Oc1ccccc1-c1csc(CC#N)n1,test_scaffolds
CCCOc1ccccc1-c1csc(CC#N)n1,test_scaffolds
COc1cc(-c2csc(CC#N)n2)ccc1Cl,test_scaffolds
CCOc1ccc(Cl)c(-c2csc(CC#N)n2)c1,test_scaffolds
CCCOc1cccc(-c2csc(CC#N)n2)c1,test_scaffolds
CC(C)COc1cccc(-c2csc(CC#N)n2)c1,test_scaffolds
CC(C)Oc1cccc(-c2csc(CC#N)n2)c1,test_scaffolds
CCOc1cc(-c2csc(CC#N)n2)ccc1Cl,test_scaffolds
CN(Cc1ccncc1)c1ncc(N)cc1Br,test_scaffolds
COc1ccc(S(=O)(=O)n2ccc(C(C)=O)c2)cc1C,test_scaffolds
COc1ccc(S(=O)(=O)n2ccc(C(C)=O)c2)c(C)c1,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)n1ccc(C(C)=O)c1,test_scaffolds
CCOc1ccc(S(=O)(=O)n2ccc(C(C)=O)c2)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)NC2CC2C)c(OCC(F)(F)F)c1,test_scaffolds
CC1CCCN(C(=O)Nc2cc(C#N)ccc2OC(F)F)CC1,test_scaffolds
N#Cc1ccc(OC(F)F)c(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
N#Cc1ccc(OC(F)F)c(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
N#Cc1ccc(OC(F)F)c(NC(=O)NCC2CCCO2)c1,test_scaffolds
CC(C)CN(C(=O)Nc1cc(C#N)ccc1OC(F)F)C1CC1,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1cc(C#N)ccc1OC(F)F,test_scaffolds
CC(NC(=O)Nc1cc(C#N)ccc1OC(F)F)C1CCCO1,test_scaffolds
CC1CC1NC(=O)Nc1cc(C#N)ccc1OC(F)F,test_scaffolds
CC(NC(=O)NCCN1CCOCC1)C(C)(C)c1ccccc1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3ccc(C(N)=O)cc3)c2n1,test_scaffolds
Cc1ccc(CN(C)C(=O)NCCCc2cn[nH]c2C)s1,test_scaffolds
Cc1ccc(CN(C)C(=O)NCCn2c(C)nc3ccccc32)s1,test_scaffolds
COCCNC(=O)N1CCN(Cc2ccccc2OC)CC1,test_scaffolds
C#CCNC(=O)N1CCN(Cc2ccccc2OC)CC1,test_scaffolds
COc1ccccc1CN1CCN(C(=O)NCC(C)C)CC1,test_scaffolds
COc1ccccc1CN1CCN(C(=O)NCCNC(C)=O)CC1,test_scaffolds
C=CCNC(=O)N1CCN(Cc2ccccc2OC)CC1,test_scaffolds
CNC(=O)N1CCN(Cc2ccccc2OC)CC1,test_scaffolds
CC(C)(CNC(=O)NCCN1CCOCC1)c1ccccc1Cl,test_scaffolds
COc1ccccc1CN1CCN(C(=O)NCCC(C)C)CC1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3cc(Cl)ccc3C)c2n1,test_scaffolds
COc1ccccc1CN1CCN(C(=O)NC(C)C(C)C)CC1,test_scaffolds
O=C(N1CCOCC1)N1CCN(CC(O)c2cccc(F)c2)CC1,test_scaffolds
CCOCCNC(=O)N1CCN(Cc2ccccc2OC)CC1,test_scaffolds
CCOCC(=O)C(C#N)c1nc(-c2ccccc2)cs1,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1ccc(Cl)cc1,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1ccc(F)cc1F,test_scaffolds
Cc1ccc(NC(=O)NC(C)Cn2cncn2)cc1Cl,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1ccc(C#N)cc1,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1cccc(C#N)c1,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1cc(Cl)ccc1F,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1ccc(F)cc1Br,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1ccc(F)cc1Cl,test_scaffolds
CC(=O)NC1CCCN(C(=O)CN(C)c2ccc3ccccc3c2)C1,test_scaffolds
CCOCCn1c(C2CCCN2C(=O)CC)nc2ccccc21,test_scaffolds
CC(=O)Nc1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F,test_scaffolds
CC1CC1NC(=O)NCC1CCN(c2ccc(F)cc2)C1,test_scaffolds
Cc1cccc(NC(=O)Nc2c(C(=O)N(C)C)nn(C)c2C)c1,test_scaffolds
CC(=O)Nc1cc(S(=O)(=O)N2CC(C)c3ccccc32)ccc1F,test_scaffolds
CC(=O)Nc1cc(S(=O)(=O)N2CCc3ccc(C)cc32)ccc1F,test_scaffolds
O=C(CNC(=O)c1cccc(-n2cccn2)n1)OCc1ccccc1,test_scaffolds
O=C(NCCCn1ccc2ccccc21)c1cccc(-n2cccn2)n1,test_scaffolds
COc1cccc(Nc2ccccc2C(=O)NCC(=O)NC2CC2)c1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1C(=O)CCc1cc(Cl)cs1,test_scaffolds
O=C(c1cccc(-n2cccn2)n1)N1CCN(Cc2ccccn2)CC1,test_scaffolds
O=C(CCc1cc(Cl)cs1)N1CCN(c2nccs2)CC1,test_scaffolds
CC(C)(C(=O)NCc1ccc(NC(N)=O)cc1)c1cccc(Cl)c1,test_scaffolds
CN1CCOc2ccc(-c3csc(-c4cccc(N)c4)n3)cc21,test_scaffolds
COc1ccc(-c2csc(-c3cccc(N)c3)n2)c(OC)c1OC,test_scaffolds
Cc1cc(-c2csc(CC#N)n2)ccc1Br,test_scaffolds
CCOc1ccc(-c2csc(CC#N)n2)c(C)c1,test_scaffolds
Cc1cc(OC(C)C)ccc1-c1csc(CC#N)n1,test_scaffolds
CSc1ccc(Cl)cc1-c1csc(CC#N)n1,test_scaffolds
CSc1ccc(C)cc1-c1csc(CC#N)n1,test_scaffolds
CCSc1ccc(C)cc1-c1csc(CC#N)n1,test_scaffolds
COc1ccc(OC(C)C)cc1-c1csc(CC#N)n1,test_scaffolds
CCOc1ccc(OC)c(-c2csc(CC#N)n2)c1,test_scaffolds
CCCOc1ccc(OC)c(-c2csc(CC#N)n2)c1,test_scaffolds
CCOc1ccc(-c2csc(CC#N)n2)cc1OC,test_scaffolds
CCCOc1ccc(-c2csc(CC#N)n2)cc1OC,test_scaffolds
COc1cc(C)c(-c2csc(CC#N)n2)c(C)c1C,test_scaffolds
CCOc1ccc(-c2csc(CC#N)n2)c(C)c1C,test_scaffolds
COc1cc(C)c(-c2csc(CC#N)n2)c(C)c1,test_scaffolds
CCOc1cc(C)c(-c2csc(CC#N)n2)c(C)c1,test_scaffolds
CCOc1ccc(-c2csc(CC#N)n2)cc1OCC,test_scaffolds
CCc1cc(OC)ccc1-c1csc(CC#N)n1,test_scaffolds
CCOc1c(C)cc(C)cc1-c1csc(CC#N)n1,test_scaffolds
CCOc1ccc(-c2csc(CC#N)n2)c(Cl)c1,test_scaffolds
CCOc1ccc(OCC)c(-c2csc(CC#N)n2)c1,test_scaffolds
COc1cc(-c2csc(CC#N)n2)c(OC)cc1Cl,test_scaffolds
COc1cc(OC)c(-c2csc(CC#N)n2)cc1Cl,test_scaffolds
COc1cc(Cl)c(-c2csc(CC#N)n2)cc1OC,test_scaffolds
CCOc1ccc(-c2csc(CC#N)n2)c(OCC)c1,test_scaffolds
COc1cc(Cl)c(C)cc1-c1csc(CC#N)n1,test_scaffolds
COc1ccc(-c2csc(CC#N)n2)c2ccccc12,test_scaffolds
CCOc1ccc(Cl)cc1-c1csc(CC#N)n1,test_scaffolds
Cc1ccc(OC(C)C)c(-c2csc(CC#N)n2)c1,test_scaffolds
CCOc1ccc(C)cc1-c1csc(CC#N)n1,test_scaffolds
N#CCc1nc(-c2cc(Br)ccc2F)cs1,test_scaffolds
COc1ccc(-c2csc(CC#N)n2)c(OC)c1OC,test_scaffolds
O=C(Nc1ccccc1-n1ccnc1)c1cccc(-n2cccn2)n1,test_scaffolds
Cn1nccc1CNC(=O)c1cccc(Oc2cnccn2)c1,test_scaffolds
COc1cc(OC)c(C2CC(C(C)=O)C(=O)O2)cc1OC,test_scaffolds
O=S1(=O)CCCc2cc(-c3nnc(CCO)o3)ccc21,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)c1cccc(-n2cccn2)n1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)C(C)(C)c1cccc(Cl)c1,test_scaffolds
CCC(Sc1nncc(=O)n1N)C(=O)Nc1ccc(O)cc1,test_scaffolds
CCC(Sc1nnc(C)c(=O)n1N)C(=O)Nc1ccc(O)cc1,test_scaffolds
Cc1nc(SCc2nc3ccccc3c(=O)[nH]2)[nH]c(=O)c1CCO,test_scaffolds
Cc1nc(SCC(=O)N2CCOCC2)[nH]c(=O)c1CCO,test_scaffolds
CCC(Sc1nnc(C)c(=O)n1C)C(=O)Nc1ccc(O)cc1,test_scaffolds
Cc1ccc(-c2nnco2)cc1NC(=O)c1cccc(-n2cccn2)n1,test_scaffolds
CC1Oc2ccc(-c3cc(=O)c(C#N)c[nH]3)cc2N(C)C1=O,test_scaffolds
OCCCSc1nc2cc3c(cc2[nH]1)CCCC3,test_scaffolds
CCC(Sc1nncc(=O)n1C)C(=O)Nc1ccc(O)cc1,test_scaffolds
Cc1nc2cc(-c3[nH]nc4c3CNCC4)ccc2n1C(C)C,test_scaffolds
CC(C)c1nc2cc(-c3[nH]nc4c3CNCC4)ccc2n1C,test_scaffolds
O=C(NCCC(=O)N1CCCCC1)c1cccc(-n2cccn2)n1,test_scaffolds
Cc1cc(C(=O)N2CCCc3cc(F)ccc32)ccc1S(N)(=O)=O,test_scaffolds
Nn1c(SCc2nc3ccccc3[nH]2)nncc1=O,test_scaffolds
Cc1cc2nc(CSc3nncc(=O)n3N)[nH]c2cc1C,test_scaffolds
Cc1ccc2nc(CSc3nncc(=O)n3N)[nH]c2c1,test_scaffolds
Nn1c(SCC(=O)Nc2ccc(Cl)cc2F)nncc1=O,test_scaffolds
Nn1c(SCC(=O)Nc2c(F)cccc2F)nncc1=O,test_scaffolds
Nn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nncc1=O,test_scaffolds
Nn1c(SCC(=O)Nc2ccc(F)c(F)c2)nncc1=O,test_scaffolds
CC(=O)c1ccccc1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)C(C)Sc2nncc(=O)n2N)cc1,test_scaffolds
CCc1ccc(NC(=O)C(CC)Sc2nncc(=O)n2N)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)C(C)Sc2nncc(=O)n2N)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)C(C)Sc2nncc(=O)n2N)c1,test_scaffolds
COC(=O)c1cccc(NC(=O)C(C)Sc2nncc(=O)n2N)c1,test_scaffolds
CC(Sc1nncc(=O)n1N)C(=O)Nc1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)C(C)Sc1nncc(=O)n1N,test_scaffolds
Cc1ccc(C)c(NC(=O)C(C)Sc2nncc(=O)n2N)c1,test_scaffolds
Cc1cc(C)c(NC(=O)C(C)Sc2nncc(=O)n2N)c(C)c1,test_scaffolds
CCc1ccc(NC(=O)C(C)Sc2nncc(=O)n2N)cc1,test_scaffolds
Cc1cccc(NC(=O)C(C)Sc2nncc(=O)n2N)c1C,test_scaffolds
CCc1cccc(C)c1NC(=O)C(C)Sc1nncc(=O)n1N,test_scaffolds
CCc1cccc(CC)c1NC(=O)C(C)Sc1nncc(=O)n1N,test_scaffolds
Cc1ccc(NC(=O)C(C)Sc2nncc(=O)n2N)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)C(C)Sc2nncc(=O)n2N)cc1,test_scaffolds
COc1ccc(NC(=O)C(C)Sc2nncc(=O)n2N)cc1,test_scaffolds
COc1ccccc1NC(=O)C(C)Sc1nncc(=O)n1N,test_scaffolds
CCOc1ccccc1NC(=O)C(C)Sc1nncc(=O)n1N,test_scaffolds
Cc1nc(CCOc2ccc(F)cc2Cl)nc(C)c1N,test_scaffolds
CC(Sc1nncc(=O)n1N)C(=O)Nc1ccccc1Cl,test_scaffolds
CC(Sc1nncc(=O)n1N)C(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1ccc(NC(=O)C(C)Sc2nncc(=O)n2N)cc1Cl,test_scaffolds
Cc1c(Cl)cccc1NC(=O)C(C)Sc1nncc(=O)n1N,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)C(C)Sc1nncc(=O)n1N,test_scaffolds
COC(=O)Cc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1,test_scaffolds
N#Cc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1,test_scaffolds
N#Cc1cccc(NC(=O)CSc2nncc(=O)n2N)c1,test_scaffolds
CCCOc1ccccc1NC(=O)CSc1nncc(=O)n1N,test_scaffolds
CCCOc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1,test_scaffolds
Cc1nnc(SCc2nc3ccccc3[nH]2)n(N)c1=O,test_scaffolds
Cc1cc2nc(CSc3nnc(C)c(=O)n3N)[nH]c2cc1C,test_scaffolds
Cc1ccc2nc(CSc3nnc(C)c(=O)n3N)[nH]c2c1,test_scaffolds
CCc1ccc(NC(=O)C(CC)Sc2nnc(C)c(=O)n2N)cc1,test_scaffolds
COc1ccc(-c2[nH]nc(N)c2-c2ccccn2)cc1OC,test_scaffolds
COc1cccc(OC)c1-c1[nH]nc(N)c1-c1ccccn1,test_scaffolds
COc1cc(OC)cc(-c2[nH]nc(N)c2-c2ccccn2)c1,test_scaffolds
COc1ccc(OCc2[nH]nc(N)c2-c2ccccn2)cc1,test_scaffolds
Nc1ccc2nc(-c3ccc4c(c3)NC(=O)CS4)cn2c1,test_scaffolds
Nc1cccn2cc(-c3ccc4c(c3)NC(=O)CS4)nc12,test_scaffolds
CCCOc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1,test_scaffolds
Nn1c(SCC(=O)NC2CCCC2)nnc(-c2ccccc2)c1=O,test_scaffolds
CC(=O)c1cc(-c2ccc3c(c2)C(C)(C)C(=O)N3)n(C)c1C,test_scaffolds
CC(=O)c1cc(-c2ccc3c(c2)C(C)(C)C(=O)N3C)[nH]c1C,test_scaffolds
CC(=O)c1cc(-c2ccc3c(c2)CC(=O)N3)n(C(C)C)c1C,test_scaffolds
CC(C)(C)c1nnc(SCc2nc3ccccc3[nH]2)n(N)c1=O,test_scaffolds
Cc1ccc2nc(CSc3nnc(C(C)(C)C)c(=O)n3N)[nH]c2c1,test_scaffolds
Cc1ccc(NC(=O)CSc2nnc(C(C)(C)C)c(=O)n2N)cc1,test_scaffolds
CC(C)(C)c1nnc(SCC(=O)Nc2ccccc2)n(N)c1=O,test_scaffolds
Cc1cccc(NC(=O)CSc2nnc(C(C)(C)C)c(=O)n2N)c1,test_scaffolds
Cc1ccccc1NC(=O)CSc1nnc(C(C)(C)C)c(=O)n1N,test_scaffolds
CC(Sc1nnc(C(C)(C)C)c(=O)n1N)C(=O)Nc1ccccc1,test_scaffolds
CN(C(=O)CSc1nnc(C(C)(C)C)c(=O)n1N)c1ccccc1,test_scaffolds
NC(=O)CSc1nc2cc3c(cc2[nH]1)CCCC3,test_scaffolds
CC(=O)c1cc(-c2ccc3c(c2)OCCO3)n(C2CC2)c1C,test_scaffolds
Cc1nc(CCOc2ccc3c(c2)CCCC3)nc(C)c1N,test_scaffolds
CC(=O)c1ccn(S(=O)(=O)c2ccc(Cl)c(C)c2)c1,test_scaffolds
Cc1noc(CCNC(=O)NC(C)C(C)(C)c2ccccc2)n1,test_scaffolds
CCN(CCC#N)C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
Nc1ccc(OCCN2CCN(c3ccccc3)CC2)nc1,test_scaffolds
CC(=O)c1cc(-c2cc(C)n(C(C)C)c2C)n(C2CC2)c1C,test_scaffolds
Cn1c(C2CC2)nc2cc(COC(=O)C3CCCN3)ccc21,test_scaffolds
CC(C)N(CC(=O)NCc1ccncc1)c1ccc(N)cn1,test_scaffolds
CC(C)N(Cc1cccnc1)C(=O)c1cccc(Oc2cnccn2)c1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(S(N)(=O)=O)c(C)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(S(N)(=O)=O)c(C)c2)s1,test_scaffolds
CCN(Cc1cnn(C)c1)C(=O)c1cccc(-n2cccn2)n1,test_scaffolds
CC(C)(C(=O)NCCN1CCCS1(=O)=O)c1cccc(Cl)c1,test_scaffolds
CCN(Cc1ccoc1)C(=O)c1ccc(S(N)(=O)=O)c(C)c1,test_scaffolds
CN(CC1CCCO1)C(=O)c1cccc(-n2cccn2)n1,test_scaffolds
CC(C)c1n[nH]c(NC(=O)CCc2cc(Cl)cs2)n1,test_scaffolds
CC(C)C1C(=O)NCCN1C(=O)c1cccc(Oc2cnccn2)c1,test_scaffolds
Cc1nc(NC(=O)c2cccc(Oc3cnccn3)c2)n[nH]1,test_scaffolds
Cc1cc(C(=O)N2CC(C)Cc3ccccc32)ccc1S(N)(=O)=O,test_scaffolds
Cc1cccnc1CNC(=O)c1cccc(Oc2cnccn2)c1,test_scaffolds
CC(NC(=O)C(C)(C)c1cccc(Cl)c1)C(C)N1CCOCC1,test_scaffolds
CC(C)(C(=O)N1CCC(N2CCCC2=O)CC1)c1cccc(Cl)c1,test_scaffolds
O=C1CCc2cc(OC(=O)c3cc(-c4ccccc4)[nH]n3)ccc2N1,test_scaffolds
N#CC(C(=O)c1ccsc1)c1nc2cc(Cl)ccc2s1,test_scaffolds
C=CCn1c(C)cc(C(=O)Cn2cnc(C(=O)OC)n2)c1C,test_scaffolds
CCCn1c(C)cc(C(=O)Cn2cnc(C(=O)OC)n2)c1C,test_scaffolds
O=C1CCCN1CCN1CCN(C(=O)c2cccs2)CC1,test_scaffolds
COC(=O)c1ncn(Cc2nc(-c3ccc(C(C)C)cc3)no2)n1,test_scaffolds
CCc1ccc(-c2noc(Cn3cnc(C(=O)OC)n3)n2)cc1,test_scaffolds
COC(=O)c1ncn(Cc2nc3ccccc3n2C(F)F)n1,test_scaffolds
COC(=O)c1ncn(Cc2nc(-c3ccc(C)c(F)c3)no2)n1,test_scaffolds
COC(=O)c1ncn(CC(=O)NC(c2ccc(C)cc2)C2CC2)n1,test_scaffolds
COC(=O)c1ncn(Cc2nc(-c3cccc(C)c3)no2)n1,test_scaffolds
O=C(Nc1ccc(OC(=O)C2CCOCC2)cc1)C1CC1,test_scaffolds
CC(C)N(C(=O)c1ccc2c(c1)OCO2)C1CCCC1,test_scaffolds
O=C(Oc1ccc(NC(=O)C2CC2)cc1)c1cncn1-c1ccccc1,test_scaffolds
Cc1ccc2c(c1)N(C(=O)c1ccc(S(N)(=O)=O)c(C)c1)CCC2,test_scaffolds
Cc1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)c(C)c2)cn1,test_scaffolds
Cn1c(CCNC(=O)CCc2cc(Cl)cs2)nc2ccccc21,test_scaffolds
Cc1cnc(CCNC(=O)c2cccc(Oc3cnccn3)c2)s1,test_scaffolds
CC1(c2ccccc2)CCCN(C(=O)c2cccc(-n3cccn3)n2)C1,test_scaffolds
COCC(C)N1CCN(C(=O)Cn2ccc3ccccc32)CC1,test_scaffolds
COCC(C)N1CCN(C(=O)c2ccnc(SC)c2)CC1,test_scaffolds
COCC(C)N1CCN(C(=O)CC2CCOc3ccccc32)CC1,test_scaffolds
COCC(C)N1CCN(C(=O)Cn2ncc3ccccc32)CC1,test_scaffolds
COCC(C)N1CCN(C(=O)c2cc(C)nc3c2c(=O)[nH]n3C)CC1,test_scaffolds
CCn1nc(C(=O)N2CCN(C(C)COC)CC2)ccc1=O,test_scaffolds
COCC(C)N1CCN(C(=O)c2cnc(-c3cnn(C)c3)s2)CC1,test_scaffolds
CC(=O)c1ccc(C(=O)NCc2ccc(=O)[nH]c2)cc1,test_scaffolds
Cc1cccc(NC(=O)c2cc(-c3cccs3)n[nH]2)c1C(N)=O,test_scaffolds
Cc1cccc(NC(=O)c2cccc3cn[nH]c23)c1C(N)=O,test_scaffolds
Cc1cccc(NC(=O)Cn2ccc3ccc(Cl)cc32)c1C(N)=O,test_scaffolds
Cc1cccc(NC(=O)c2sc3ccc(F)cc3c2C)c1C(N)=O,test_scaffolds
CC(C)(NC(=O)c1cc(Cl)c[nH]1)c1cccc(F)c1,test_scaffolds
CC(C)(NC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1cccc(F)c1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NC(C)(C)c2cccc(F)c2)c1C,test_scaffolds
CC(C)(NC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1cccc(F)c1,test_scaffolds
CC(C)(NC(=O)Cn1ccc(=O)[nH]c1=O)c1cccc(F)c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NC(Cc3ccccc3)C3CC3)cc12,test_scaffolds
CC(NC(N)=O)C(=O)NC(Cc1ccccc1)C1CC1,test_scaffolds
CNC(=O)c1cc(NC(=O)N(CCO)C2CC2)ccc1Cl,test_scaffolds
O=C(NC(Cc1ccccc1)C1CC1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(C)C(C)Cc3ccc(Cl)cc3)cc12,test_scaffolds
CC(Cc1ccc(Cl)cc1)N(C)C(=O)c1cccc2cn[nH]c12,test_scaffolds
Cc1ccc(C(=O)Nc2nc(CN3CCOCC3)cs2)c(=O)[nH]1,test_scaffolds
CC(Cc1ccc(Cl)cc1)N(C)C(=O)Cn1ccccc1=O,test_scaffolds
CCC1CCCCC1NC(=O)Nc1ccccc1OCCC(N)=O,test_scaffolds
CCN(C(=O)c1ccc(NC(=O)C2CC2)cc1)c1cccnc1,test_scaffolds
O=C(COCCOc1ccccc1)Nc1ccnc2ccnn12,test_scaffolds
COc1cccc(SCC(=O)Nc2ccnc3ccnn23)c1,test_scaffolds
O=C(CCC1CCCO1)Nc1ccnc2ccnn12,test_scaffolds
Cc1ccc(-c2cc(C(=O)Nc3ccnc4ccnn34)on2)cc1,test_scaffolds
Cc1cc(C)cc(OCCC(=O)Nc2ccnc3ccnn23)c1,test_scaffolds
CCN1CC(C(=O)Nc2ccnc3ccnn23)CC1=O,test_scaffolds
CS(=O)(=O)N1CCCC(C(=O)Nc2ccnc3ccnn23)C1,test_scaffolds
O=C(Cc1ccc(C(F)(F)F)cc1)Nc1ccnc2ccnn12,test_scaffolds
COc1cc(CC(=O)Nc2ccnc3ccnn23)ccc1C,test_scaffolds
O=C(Cc1ccc(OC(F)F)cc1)Nc1ccnc2ccnn12,test_scaffolds
O=C(CSc1ccc(F)c(F)c1)Nc1ccnc2ccnn12,test_scaffolds
O=C(Nc1ccnc2ccnn12)c1csc(-c2ccccc2)n1,test_scaffolds
Cc1ccc(-c2nc(C(=O)Nc3ccnc4ccnn34)cs2)cc1,test_scaffolds
Cc1ccc(CC(=O)Nc2ccnc3ccnn23)cc1,test_scaffolds
Cc1ccccc1CC(=O)Nc1ccnc2ccnn12,test_scaffolds
O=C(Nc1ccnc2ccnn12)c1cnn(-c2ccccc2)n1,test_scaffolds
CC(C)(C(=O)Nc1ccnc2ccnn12)c1ccccc1,test_scaffolds
O=C(Cc1ccc2ccccc2c1)Nc1ccnc2ccnn12,test_scaffolds
O=C(CSc1ccc(F)cc1)Nc1ccnc2ccnn12,test_scaffolds
Cc1ccc(SCC(=O)Nc2ccnc3ccnn23)cc1,test_scaffolds
O=C(CSc1ccccc1)Nc1ccnc2ccnn12,test_scaffolds
COc1ccccc1CC(=O)Nc1ccnc2ccnn12,test_scaffolds
O=C(CSc1ccc(Cl)cc1)Nc1ccnc2ccnn12,test_scaffolds
O=C(Cc1ccccc1Cl)Nc1ccnc2ccnn12,test_scaffolds
CC(C)C(NC(=O)c1ccco1)C(=O)Nc1ccnc2ccnn12,test_scaffolds
Cc1ccccc1SCC(=O)Nc1ccnc2ccnn12,test_scaffolds
O=C(Nc1ccnc2ccnn12)c1cc(=O)[nH]c2ccccc12,test_scaffolds
COc1cccc(CC(=O)Nc2ccnc3ccnn23)c1,test_scaffolds
O=C(Cc1c(Cl)cccc1Cl)Nc1ccnc2ccnn12,test_scaffolds
O=C(CC1CC2CCC1C2)Nc1ccnc2ccnn12,test_scaffolds
COc1ccc(CC(=O)Nc2ccnc3ccnn23)cc1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)Nc1ccnc2ccnn12,test_scaffolds
O=C(Cc1ccc(Cl)cc1)Nc1ccnc2ccnn12,test_scaffolds
COc1ccc(CC(=O)Nc2ccnc3ccnn23)cc1OC,test_scaffolds
NC(=O)CNC(=O)c1oc2ccccc2c1CSc1ncccn1,test_scaffolds
Cc1nccn1Cc1ccc(NC(=O)c2cnn(C)c2C)cc1,test_scaffolds
Cc1nccn1Cc1ccc(NC(=O)CSc2nncs2)cc1,test_scaffolds
N#CC(NC(=O)c1ccn(-c2ccccc2)n1)c1ccccc1F,test_scaffolds
N#CC(NC(=O)C1CCCN(C(=O)C2CC2)C1)c1ccccc1F,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NC(C#N)c1ccccc1F,test_scaffolds
N#CC(NC(=O)c1cc(-c2ccccc2)on1)c1ccccc1F,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NC(C#N)c2ccccc2F)c1C,test_scaffolds
CCc1[nH]c(C(=O)NC(C#N)c2ccccc2F)c(C)c1C(=O)OC,test_scaffolds
N#CC(NC(=O)Cc1ccc(OC(F)F)cc1)c1ccccc1F,test_scaffolds
Cc1ccc(CC(=O)NC(C#N)c2ccccc2F)cc1,test_scaffolds
Cc1ccccc1CC(=O)NC(C#N)c1ccccc1F,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)NC(C#N)c2ccccc2F)c1C,test_scaffolds
N#CC(NC(=O)Cc1ccccc1F)c1ccccc1F,test_scaffolds
CCCC(=O)N1CCCC(C(=O)NC(C#N)c2ccccc2F)C1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)C(C)NC(=O)c2ccccc2)sc1C,test_scaffolds
Cc1nc(C(C)(C)NC(=O)c2cc(C(C)(C)C)n[nH]2)sc1C,test_scaffolds
O=C(Nc1ccc(OCC2CCOCC2)cc1)c1cc(Cl)c[nH]1,test_scaffolds
C=CCCCN(C)C(=O)c1sccc1NC(=O)c1ccncc1,test_scaffolds
COc1ccccc1CN(CC1CCCO1)CC(F)(F)F,test_scaffolds
C=CCCCN(C)C(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
C=CCCCN(C)C(=O)c1cc(C)nc2c1c(=O)[nH]n2C,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2cc(SC)ccc2C)c1,test_scaffolds
CC(C)CCC(=O)NCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)c1ccc[nH]c1=O,test_scaffolds
CCNC(=O)CCCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2C)[nH]n1,test_scaffolds
CC(C)NC(=O)CCCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CCCCC(NC(N)=O)C(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CCCc1cc(C(=O)N2CCN(Cc3ccccc3)CC2C)[nH]n1,test_scaffolds
CC(NC(N)=O)C(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CCNC(=O)CCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CCCNC(=O)CCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)CNC(=O)OC(C)(C)C,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)CCCNC(=O)C1CC1,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)CNC(=O)C(C)(C)C,test_scaffolds
COc1ccc(F)cc1C(=O)Oc1cccc(C(N)=O)c1,test_scaffolds
NC(=O)N1CCCC(C(=O)N2CCCCCC2c2ccco2)C1,test_scaffolds
CSc1ccc(C)c(C(=O)Oc2cccc(C(=O)N(C)C)c2)c1,test_scaffolds
Cc1cc(C(=O)N2CC(c3ccc(F)cc3)CC2C)[nH]n1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)N1CC(c2ccc(F)cc2)CC1C,test_scaffolds
CC1CC(c2ccc(F)cc2)CN1C(=O)CCc1ccncc1,test_scaffolds
N#CC(CC(=O)Nc1ccccc1)c1ccncc1,test_scaffolds
CC(NC(=O)c1n[nH]c2ccccc12)C(=O)NCc1cccc(C#N)c1,test_scaffolds
N#CC(CC(=O)N1CCCCCC1)c1ccncc1,test_scaffolds
N#CC(CCC(=O)NC1CCCC1)c1ccccn1,test_scaffolds
COCCN(Cc1cccnc1)S(=O)(=O)c1cnn(C)c1,test_scaffolds
CC1CCCN(S(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)C1,test_scaffolds
O=S(=O)(Cc1ccc(OC(F)(F)F)cc1)NCc1cccnc1,test_scaffolds
O=C1CN(S(=O)(=O)Cc2ccc(OC(F)(F)F)cc2)CCN1,test_scaffolds
N#CC(CCC(=O)N1CCOCC1)C1CCCCC1,test_scaffolds
N#CC(CC(=O)NCc1ccccc1)c1ccccn1,test_scaffolds
Cc1ccccc1NC(=O)CC(C#N)c1ccncc1,test_scaffolds
Cc1cccc(NC(=O)CC(C#N)c2ccncc2)c1,test_scaffolds
Cc1ccc(NC(=O)CC(C#N)c2ccncc2)cc1,test_scaffolds
CN(C(=O)CC(C#N)c1ccncc1)c1ccccc1,test_scaffolds
COc1cc(CNS(=O)(=O)Cc2cccc(F)c2)ccn1,test_scaffolds
COc1cc(CNS(=O)(=O)Cc2ccccc2C)ccn1,test_scaffolds
O=C(NC1CCc2c(O)cccc21)c1ccn(-c2ccccc2)n1,test_scaffolds
CC(C)(C)c1noc(CCCC(=O)NC2CCc3c(O)cccc32)n1,test_scaffolds
O=C(NC1CCc2c(O)cccc21)c1ccc2c(c1)OCO2,test_scaffolds
O=C(NC1CCc2c(O)cccc21)c1ccccn1,test_scaffolds
O=C(COCCOc1ccccc1)NC1CCc2c(O)cccc21,test_scaffolds
O=C(Cc1ccc(F)cc1)NC1CCc2c(O)cccc21,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)NC1CCc2c(O)cccc21,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)NC1CCc2c(O)cccc21,test_scaffolds
COc1ccc(CC(=O)NC2CCc3c(O)cccc32)cc1,test_scaffolds
Cc1cc(C(=O)NC2CCc3c(O)cccc32)c2c(C)nn(C)c2n1,test_scaffolds
COc1cc(CC(=O)NC2CCc3c(O)cccc32)ccc1C,test_scaffolds
CCCc1noc(CCCC(=O)NC2CCc3c(O)cccc32)n1,test_scaffolds
COC(=O)C(C)(C)NCc1ccc(F)c2cccnc12,test_scaffolds
O=C(NCCc1ccccn1)Nc1cc(-n2cccc2)ccc1F,test_scaffolds
COc1cc(CNC(=O)Nc2cc(-n3cccc3)ccc2F)ccn1,test_scaffolds
CCOC(C)c1nc(CN(C)S(=O)(=O)c2cccs2)cs1,test_scaffolds
CCOC(C)c1nc(COn2nnc3ccc(Cl)cc32)cs1,test_scaffolds
CCOC(C)c1nc(Cn2nnc(-c3cccs3)n2)cs1,test_scaffolds
CCOC(C)c1nc(Cn2cnc3cc(F)ccc3c2=O)cs1,test_scaffolds
CC(=O)c1cc2c(Br)csc2n1C,test_scaffolds
Cc1ccc(C(=O)CSc2nc(-c3cccnc3)n[nH]2)c(C)c1,test_scaffolds
Cc1ccc(C(=O)CSc2nc(-c3cccnc3)n[nH]2)cc1C,test_scaffolds
c1cncc(-c2n[nH]c(SCc3cn4ccccc4n3)n2)c1,test_scaffolds
Cc1cccn2cc(CSc3nc(-c4cccnc4)n[nH]3)nc12,test_scaffolds
O=C(CSc1nc(-c2cccnc2)n[nH]1)c1ccc(F)c(F)c1,test_scaffolds
Cc1ccc(C(=O)C(C)Sc2nc(-c3cccnc3)n[nH]2)cc1,test_scaffolds
COc1ccc(C(=O)CSc2nc(-c3cccnc3)n[nH]2)cc1F,test_scaffolds
Cc1cccc2nc(CSc3nc(-c4cccnc4)n[nH]3)cn12,test_scaffolds
CCN(C)C(=O)c1cccc(OCCOc2ccccc2)c1,test_scaffolds
CCN(C)C(=O)c1cccc(OCC(=O)N2CCCCC2)c1,test_scaffolds
CN(C(=O)CSc1nc(-c2cccnc2)n[nH]1)c1nccs1,test_scaffolds
CCc1nc(COc2cccc(C(=O)N(C)CC)c2)no1,test_scaffolds
COc1ccc(C)cc1C(=O)CSc1nc(-c2cccnc2)n[nH]1,test_scaffolds
CCN(C)C(=O)c1cccc(OCC(=O)N(C)Cc2cccs2)c1,test_scaffolds
CCN(C)C(=O)c1cccc(OCCOc2ccccc2F)c1,test_scaffolds
O=C(CSc1nc(-c2cccnc2)n[nH]1)NC1CCOCC1,test_scaffolds
CCN(C)C(=O)c1cccc(OCC(=O)NCC2CCC2)c1,test_scaffolds
Cc1ccc2c(Cn3c(-c4cccnc4)noc3=O)cc(=O)oc2c1C,test_scaffolds
CCc1ccc2c(Cn3c(-c4cccnc4)noc3=O)cc(=O)oc2c1,test_scaffolds
Cn1c2c(c3c(N)ccc(Br)c31)CCC2,test_scaffolds
Cc1cc(NC(=O)Cn2c(-c3cccnc3)noc2=O)n(C)n1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(Nc2cc[nH]n2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(Nc2cnco2)C1,test_scaffolds
CCOC(=O)c1cc(C)sc1NC(=O)CNc1ccc(C#N)cc1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2c(C)c(C)nn(C)c2=O)c1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2nc(-c3ccccc3)cs2)c1C,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccccc2Br)c1C,test_scaffolds
Cc1cccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c1,test_scaffolds
Cc1ccccc1NC(=O)c1c(C)c(C)nn(C)c1=O,test_scaffolds
Cc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1C,test_scaffolds
CCOc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2cccc(Cl)c2)c1C,test_scaffolds
Cc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1Cl,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1C,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1c(C)c(C)nn(C)c1=O,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccccc2F)c1C,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccc(C(C)C)cc2)c1C,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccc(F)c(F)c2F)c1C,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2cc(F)ccc2F)c1C,test_scaffolds
CC(=O)c1cccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccc(F)cc2Cl)c1C,test_scaffolds
COc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1OC,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccc(F)c(Cl)c2)c1C,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccc(Cl)cc2F)c1C,test_scaffolds
Cc1ccc(F)cc1NC(=O)c1c(C)c(C)nn(C)c1=O,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1C,test_scaffolds
CCc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1,test_scaffolds
N#CC(CC(=O)NCc1ccccn1)c1ccncc1,test_scaffolds
N#CC(CC(=O)Nc1ccccc1F)c1ccncc1,test_scaffolds
N#CC(CC(=O)Nc1ccc(F)cc1)c1ccncc1,test_scaffolds
N#CC(CC(=O)Nc1cccc(F)c1)c1ccncc1,test_scaffolds
Cc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1F,test_scaffolds
N#Cc1ccccc1NC(=O)CCc1nc(-c2ncccn2)no1,test_scaffolds
N#Cc1ccccc1NC(=O)Cn1ccc2ccc(Cl)cc21,test_scaffolds
N#Cc1ccccc1NC(=O)CCC(=O)N1CCc2sccc2C1,test_scaffolds
Cc1cn(CC(=O)Nc2ccccc2C#N)c2ccccc12,test_scaffolds
COc1ccc(CCCC(=O)Nc2ccccc2C#N)cc1,test_scaffolds
COc1ccc2oc(C)c(C(=O)Nc3ccccc3C#N)c2c1,test_scaffolds
Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)Nc1ccccc1C#N,test_scaffolds
N#Cc1ccccc1NC(=O)CCc1nc(-c2cccnc2)no1,test_scaffolds
Cc1c(C(=O)Nc2ccccc2C#N)oc2c1C(=O)CC(C)(C)C2,test_scaffolds
CN(CC(=O)Nc1ccccc1C#N)S(=O)(=O)c1cccnc1,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2C#N)c2ccc(F)cc2n1,test_scaffolds
N#Cc1ccccc1NC(=O)C1CCCN(C(=O)Cc2ccccc2)C1,test_scaffolds
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccccc1C#N,test_scaffolds
COc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c(OC)c1,test_scaffolds
Cc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c(F)c1,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)c1c(C)c(C)nn(C)c1=O,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)NC2CCCCC2C)c1C,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccc(OC(F)F)cc2)c1C,test_scaffolds
CC(=O)c1ccccc1NC(=O)c1c(C)c(C)nn(C)c1=O,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccc(C#N)c(Cl)c2)c1C,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c1C,test_scaffolds
Cc1cc(F)ccc1NC(=O)c1c(C)c(C)nn(C)c1=O,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)N=c2sccn2C)c1C,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2cccc(-n3cnnn3)c2)c1C,test_scaffolds
CCOc1ccc(OCC)c(NC(=O)c2c(C)c(C)nn(C)c2=O)c1,test_scaffolds
CCN(CCNC(=O)c1c(C)c(C)nn(C)c1=O)c1cccc(C)c1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccc(CC#N)cc2)c1C,test_scaffolds
CCC(C)(C)C1CCC(NC(=O)c2c(C)c(C)nn(C)c2=O)CC1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)NCCc2nc3ccccc3s2)c1C,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2cc(F)cc(F)c2)c1C,test_scaffolds
N#CC(CCC(=O)NC1CCCCC1)c1ccncc1,test_scaffolds
CN1CCN(C(=O)CCC(C#N)c2ccccc2)CC1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)NCC2(c3ccccc3)CC2)c1C,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1ccc(S(=O)(=O)NC2CC2)cc1,test_scaffolds
COC(=O)C1CCCCN1C(=O)c1cc(C(C)(C)C)nn1C,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)NC2CCCC(C)C2C)c1C,test_scaffolds
CC(=O)Nc1cc(NC(=O)c2c(C)c(C)nn(C)c2=O)ccc1F,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2cccc(OC(F)(F)F)c2)c1C,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)NC2CCCC(C)C2)c1C,test_scaffolds
CCC1CCC(NC(=O)c2c(C)c(C)nn(C)c2=O)CC1,test_scaffolds
CCC1CCC(NC(=O)c2c(C)cc(C)[nH]c2=O)CC1,test_scaffolds
Cc1cc(C)c(C(=O)NC2CCCC(C)C2)c(=O)[nH]1,test_scaffolds
COCc1cccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c1,test_scaffolds
CCCc1noc(CNc2ccccc2C(=O)N2CCCC2CO)n1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2cccc(NC(=O)C(C)C)c2)c1C,test_scaffolds
Cc1cc(C)c(C(=O)NCC(C)N2CCc3ccccc32)c(=O)[nH]1,test_scaffolds
Cc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1-n1cnnn1,test_scaffolds
Cc1cc(C)c(C(=O)Nc2ccc(C)c(-n3cnnn3)c2)c(=O)[nH]1,test_scaffolds
CN1CCN(C(=O)CCC(C#N)c2ccncc2)CC1,test_scaffolds
Cc1cc(C)c(C(=O)NCCc2cccc3ccccc23)c(=O)[nH]1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2cccc(-n3nnnc3C)c2)c1C,test_scaffolds
Cc1cc(C)c(C(=O)Nc2cccc(-n3nnnc3C)c2)c(=O)[nH]1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2nc(-c3ccco3)cs2)cn1,test_scaffolds
Cc1cc(C)c(C(=O)Nc2ccc3ncccc3c2)c(=O)[nH]1,test_scaffolds
CCNC(=O)c1ccc(C)c(NC(=O)c2c(C)c(C)nn(C)c2=O)c1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)c1C,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)NCC2(c3ccc(F)cc3)CC2)c1C,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccc(Cl)c(F)c2)c1C,test_scaffolds
CCOC(C)c1noc(CN(C)Cc2ccc(C)o2)n1,test_scaffolds
CCOC(C)c1noc(CN2CCCSc3ccccc32)n1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)NC2CCC3(CC2)OCCO3)c1C,test_scaffolds
CCNC(=O)c1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1,test_scaffolds
CCOc1cc(NC(=O)c2c(C)c(C)nn(C)c2=O)ccc1OC,test_scaffolds
CCOc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1Cl,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2cc(-n3cnnn3)ccc2F)c1C,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2cccc(OCCCC#N)c2)c1C,test_scaffolds
COCCOc1cccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c1,test_scaffolds
CCOC(C)c1noc(CN2CCC(C)Sc3ccccc32)n1,test_scaffolds
CCCOc1ccc(Cl)cc1NC(=O)c1c(C)c(C)nn(C)c1=O,test_scaffolds
CCOc1cc(C)ccc1NC(=O)c1c(C)c(C)nn(C)c1=O,test_scaffolds
CCCOc1cc(C)ccc1NC(=O)c1c(C)c(C)nn(C)c1=O,test_scaffolds
CNC(=O)c1cc(NC(=O)c2c(C)c(C)nn(C)c2=O)ccc1Cl,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)N(C)c2ccc(F)cc2)c1C,test_scaffolds
CCNC(=O)c1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c(C)c1,test_scaffolds
CCOc1cccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c1,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1,test_scaffolds
Cc1cc(C)c(C(=O)Nc2cccc(-c3nc(C)c(C)o3)c2)c(=O)[nH]1,test_scaffolds
CNC(=O)c1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1Cl,test_scaffolds
CCOc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1F,test_scaffolds
COc1c(F)cc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1F,test_scaffolds
Cc1cc(C)c(C(=O)NCCCN(C)c2ccccc2F)c(=O)[nH]1,test_scaffolds
COc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1C,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2nnc(-c3ccsc3)s2)c1C,test_scaffolds
CCCCOc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c(C)c1,test_scaffolds
CCCCOc1cccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c1,test_scaffolds
CCCC1CCC(NC(=O)c2c(C)cc(C)[nH]c2=O)CC1,test_scaffolds
COc1c(Cl)cccc1NC(=O)c1c(C)c(C)nn(C)c1=O,test_scaffolds
C=CCOc1cccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c1,test_scaffolds
CCCCC1CCC(NC(=O)c2c(C)c(C)nn(C)c2=O)CC1,test_scaffolds
CCOC(C)c1noc(CN(C)C(C)c2cc3ccccc3o2)n1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)N(C)c2cccc(C(C)C)c2)c1C,test_scaffolds
CCOC(C)c1noc(CN2CCN(C(=O)c3ccoc3)CC2)n1,test_scaffolds
Cc1cc2c(cc1C(=CC(=O)O)C1CCC1)OCCO2,test_scaffolds
CCOC(C)c1noc(CN2CCN(Cc3nc(C)no3)CC2)n1,test_scaffolds
N#CC(CCC(=O)NC1CCCCCC1)c1ccco1,test_scaffolds
CC(=O)Nc1cc(NC(=O)c2c(C)c(C)nn(C)c2=O)ccc1Cl,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2cccc(COC(C)C)c2)c1C,test_scaffolds
CCOc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1C,test_scaffolds
COc1ccc(Cl)c(NC(=O)c2c(C)c(C)nn(C)c2=O)c1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2cc(Cl)c(C)c(Cl)c2)c1C,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)c1C,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)NCc2ccccc2-n2cccn2)c1C,test_scaffolds
Cc1ccc(NC(=O)CNC(=O)c2c(C)cc(C)[nH]c2=O)c(Cl)c1,test_scaffolds
CNC(=O)c1cc(NC(=O)c2c(C)c(C)nn(C)c2=O)ccc1F,test_scaffolds
CCOC(C)c1nc(CN2CCOC3CCCCC32)cs1,test_scaffolds
CCOC(C)c1noc(CN(C)C(C)c2ccco2)n1,test_scaffolds
N#Cc1ccccc1NC(=O)CC(C#N)c1ccncc1,test_scaffolds
N#Cc1cccc(NC(=O)CC(C#N)c2ccncc2)c1,test_scaffolds
N#Cc1ccc(NC(=O)CC(C#N)c2ccncc2)cc1,test_scaffolds
N#CC(CC(=O)NCC1CCCO1)c1cccc(F)c1,test_scaffolds
Cc1ccc(C(c2ccccn2)N(C)Cc2csc(C)n2)cc1,test_scaffolds
CCc1cccc(NC(=O)CNC(=O)c2c(C)cc(C)[nH]c2=O)c1,test_scaffolds
Cc1cc(C)c(C(=O)NCCNC(=O)Cc2cccc(F)c2)c(=O)[nH]1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)NCCCNC(=O)c2cccs2)c1C,test_scaffolds
COc1ccc(N(C)C(=O)c2cc(Br)cn2C)cn1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Oc2ccc3c(c2)CCCC3=O)c1C,test_scaffolds
Cc1sc(NC(=O)COCCc2ccccc2)c(C(N)=O)c1C,test_scaffolds
Cc1sc(NC(=O)c2ccsc2)c(C(N)=O)c1C,test_scaffolds
O=C(Nc1ccncc1)c1cccc(NC(=O)C2CC3C=CC2C3)c1,test_scaffolds
Cc1cc(C)c(C(=O)N(C)CCc2cccc3ccccc23)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(C(=O)NCCNC(=O)CC2CCCC2)c(=O)[nH]1,test_scaffolds
Cc1ccc(N(C)C(=O)c2c(C)c(C)nn(C)c2=O)cc1,test_scaffolds
Cc1csc(-c2ccc(NC(=O)c3c(C)cc(C)[nH]c3=O)cc2)n1,test_scaffolds
O=C(NCC(=O)N1CCc2ccccc21)C1CC2C=CC1C2,test_scaffolds
O=C(OCc1nnc(-c2ccccc2)o1)c1ccnc(-n2cncn2)c1,test_scaffolds
CCOCc1cccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c1,test_scaffolds
Cc1ccccc1C1(CNC(=O)c2c(C)c(C)nn(C)c2=O)CC1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccc(SC(C)(C)C)cc2)c1C,test_scaffolds
COC(C)c1cccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c1,test_scaffolds
Cc1cccc(N(C)C(=O)c2c(C)c(C)nn(C)c2=O)c1,test_scaffolds
COc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c(C)c1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2cnn(C(C)C)c2)c1C,test_scaffolds
Cc1cc(C)c(C(=O)NCCN(C(=O)OC(C)(C)C)C2CC2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(C(=O)N(C)CC(=O)Nc2cc(F)cc(F)c2)c(=O)[nH]1,test_scaffolds
C=C(C)COc1cccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)NCC2(c3ccc(Cl)cc3)CC2)c1C,test_scaffolds
Cc1cc(C)c(C(=O)NCc2ccc3c(c2)OCCCO3)c(=O)[nH]1,test_scaffolds
CC(=O)c1ccc2c(c1)CCN2CCC(O)c1ccncc1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2cc(C(F)(F)F)ccc2F)c1C,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2cc(F)ccc2Cl)c1C,test_scaffolds
CCc1nc(CC(=O)OCc2nnc(-c3cccc(C)c3)o2)cs1,test_scaffolds
Cn1cnc2cc(C(O)CCN3CCOCC3)ccc21,test_scaffolds
Cc1cccc(-c2nnc(COC(=O)CCn3ccccc3=O)o2)c1,test_scaffolds
Cc1nc2cc(C(O)CCN3CCOCC3)ccc2n1C,test_scaffolds
CCNC(=O)NC1(C(=O)Nc2nccs2)CCCC1,test_scaffolds
O=C(Nc1ccc(S(=O)(=O)NC2CC2)cc1)c1csnn1,test_scaffolds
CCCc1cc(C(=O)Nc2ccc(S(=O)(=O)NC3CC3)cc2)[nH]n1,test_scaffolds
CC(=O)NC1CCCN(CC(=O)Nc2nc3ccc(C)cc3s2)C1,test_scaffolds
CC(=O)NC1CCN(CC(=O)Nc2nc3ccc(C)cc3s2)CC1,test_scaffolds
Cc1cccc(N(CCC(N)=O)CCn2cccn2)c1,test_scaffolds
O=C(NCCNC1=NS(=O)(=O)c2ccccc21)c1cccnc1,test_scaffolds
Cc1ccc(C(C)N(C)Cc2nc(-c3ccccn3)no2)s1,test_scaffolds
N#CC(CC(=O)NCCN1CCOCC1)c1ccco1,test_scaffolds
N#CC(CC(=O)N1CCc2ccccc21)c1cccnc1,test_scaffolds
Cc1ccccc1C(C#N)CCC(=O)Nc1ccccc1,test_scaffolds
CN(C(=O)CCC(C#N)c1ccccc1)c1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)CC(C#N)c2ccccn2)cc1,test_scaffolds
CC(NC(=O)CC(C#N)c1ccccn1)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)CC(C#N)c1ccccn1,test_scaffolds
Cc1ccc(NC(=O)CC(C#N)c2ccncc2)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)CC(C#N)c2ccncc2)c1,test_scaffolds
Cc1ccc(NC(=O)CC(C#N)c2ccncc2)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)CC(C#N)c2ccncc2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)CC(C#N)c1ccncc1,test_scaffolds
Cc1cccc(NC(=O)CC(C#N)c2ccncc2)c1C,test_scaffolds
CCc1ccccc1NC(=O)CC(C#N)c1ccncc1,test_scaffolds
CCc1ccc(NC(=O)CC(C#N)c2ccncc2)cc1,test_scaffolds
CCN(C(=O)CC(C#N)c1ccncc1)c1ccccc1,test_scaffolds
N#CC(CCC(=O)NCc1ccccc1)c1cccnc1,test_scaffolds
N#CC(CCC(=O)NCc1ccccc1)c1ccncc1,test_scaffolds
N#CC(CCC(=O)NCc1ccccn1)c1cccnc1,test_scaffolds
COc1ccccc1NC(=O)CC(C#N)c1ccncc1,test_scaffolds
COc1cccc(NC(=O)CC(C#N)c2ccncc2)c1,test_scaffolds
COc1ccc(NC(=O)CC(C#N)c2ccncc2)cc1,test_scaffolds
N#CC(CCC(=O)Nc1ccccc1)c1ccccc1F,test_scaffolds
Cc1csc(C(C#N)C(=O)c2ccc(OCc3ccccn3)cc2)n1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)N2CCCc3ccccc32)cc1,test_scaffolds
CC(=O)c1ccc(OC(=O)c2ccc(C(=O)N(C)C)cc2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)Oc2ccccc2F)cc1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)Oc2ccccc2Cl)cc1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)Oc2ccc(Cl)cc2)cc1,test_scaffolds
Cc1ccc(OC(=O)c2ccc(C(=O)N(C)C)cc2)cc1,test_scaffolds
Cc1ccccc1OC(=O)c1ccc(C(=O)N(C)C)cc1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)Oc2ccc(F)cc2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)Oc2ccccc2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)Oc2ccc(C#N)cc2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)Oc2cccc(Cl)c2)cc1,test_scaffolds
COc1ccc(OC(=O)c2ccc(C(=O)N(C)C)cc2)cc1,test_scaffolds
CC(CCc1ccccc1)NC(=O)c1ccc(C(=O)N(C)C)cc1,test_scaffolds
CCC(=O)c1ccc(OC(=O)c2ccc(C(=O)N(C)C)cc2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)NCCCc2ccccc2)cc1,test_scaffolds
Fc1ccccc1C1(CNCc2csc(C3CC3)n2)CC1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(C(=O)N(C)C)cc2)s1,test_scaffolds
CC1CCCCN1C(=O)C1CCOc2ccccc21,test_scaffolds
O=C(OCCCc1ccncc1)C1CCOc2ccccc21,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2ccc(C(=O)N(C)C)cc2)s1,test_scaffolds
CCOCCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
CCOc1ccc(OC(=O)c2ccc(C(=O)N(C)C)cc2)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccc(C(=O)N(C)C)cc2)cc1,test_scaffolds
CCCCc1nnc(NC(=O)c2ccc(C(=O)N(C)C)cc2)s1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)Oc2ccc3c(c2)CCC3)cc1,test_scaffolds
CCOCCC(=O)Nc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccc(C(=O)N(C)C)cc2)s1,test_scaffolds
CC(=O)c1cccc(OC(=O)c2ccc(C(=O)N(C)C)cc2)c1,test_scaffolds
COc1cc(C)ccc1OC(=O)c1ccc(C(=O)N(C)C)cc1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1ccc(C(=O)N(C)C)cc1,test_scaffolds
C=CCc1ccc(OC(=O)c2ccc(C(=O)N(C)C)cc2)c(OC)c1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1ccc(C(=O)N(C)C)cc1,test_scaffolds
CCOCCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CSc1ccc(OC(=O)c2ccc(C(=O)N(C)C)cc2)cc1,test_scaffolds
O=C(NCCNC(=O)C1CCOc2ccccc21)C1CC1,test_scaffolds
CCOCCC(=O)N(Cc1ccco1)c1ccc(C)cc1,test_scaffolds
Cc1nc2sccc2c(=O)n1NC(=O)C1CCOc2ccccc21,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)Oc2ccc(C#N)cc2Cl)cc1,test_scaffolds
CCc1ccc(CCNC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
CCOCCC(=O)Nc1ccccc1-c1cccs1,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)C2CCOc3ccccc32)CC1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)NCC2(c3ccccc3)CC2)cc1,test_scaffolds
CC(=O)N(Cc1ccc(NC(=O)Nc2cc(C)nn2C)cc1)C1CC1,test_scaffolds
CC(=O)N(Cc1ccc(NC(=O)Nc2cn[nH]c2)cc1)C1CC1,test_scaffolds
CC(NC(=O)CN(C)c1ccc(F)cc1)c1ccco1,test_scaffolds
Cc1ccc(CN(C)C(=O)CN(C)c2ccc(F)cc2)o1,test_scaffolds
CN(Cc1ccco1)C(=O)CN(C)c1ccc(F)cc1,test_scaffolds
COC(=O)c1ccc(CN(C)c2ccc(F)cc2)o1,test_scaffolds
CN(Cc1noc(-c2ccccc2)n1)c1ccc(F)cc1,test_scaffolds
COc1ccc(-c2nc(CN(C)c3ccc(F)cc3)no2)cc1,test_scaffolds
COC(c1ccc(Cl)cc1)C(C)NC(=O)NC1CC1,test_scaffolds
Nc1ccc2c(n1)N(CCN1CCOCC1)C(=O)CO2,test_scaffolds
CCCCN(CC)C(=O)CN1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
CC1Oc2ccc(N)nc2N(CCN2CCOCC2)C1=O,test_scaffolds
Cc1cc(C(=O)N2CCN(CC(=O)N3CCNC(=O)C3)CC2)c(C)o1,test_scaffolds
CCc1ccc(C2COCCN2C(=O)Nc2cccnc2)o1,test_scaffolds
CCOCCC(=O)Nc1nc(-c2cccc(C(F)(F)F)c2)cs1,test_scaffolds
CCOCCC(=O)Nc1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1,test_scaffolds
COc1cccc2c1N(C(=O)c1ccc(C(=O)N(C)C)cc1)CCC2,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccc(C(=O)N(C)C)cc2)c1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)Oc2cccc(C(N)=O)c2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)Nc2ccccc2-n2cccn2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)Oc2cccc(C(=O)N(C)C)c2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)NCc2ccc3c(c2)CCC3)cc1,test_scaffolds
Cc1cc(F)c2c(c1)CCCN2C(=O)c1ccc(C(=O)N(C)C)cc1,test_scaffolds
CCOCCC(=O)Nc1sc(-c2ccccc2)cc1C#N,test_scaffolds
CCC(C#N)CC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
Cc1ccccc1C(C#N)CCC(=O)N1CCN(C)CC1,test_scaffolds
Cc1cccc(C(C#N)CCC(=O)N2CCN(C)CC2)c1,test_scaffolds
Cc1ccc(C(C#N)CCC(=O)N2CCN(C)CC2)cc1,test_scaffolds
CCN1CCN(C(=O)CCC(C#N)c2ccccc2)CC1,test_scaffolds
N#CC(CCC(=O)NCc1ccccn1)C1CCCCC1,test_scaffolds
CC(C#N)CCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
N#CC(CC(=O)Nc1ccccc1Cl)c1ccncc1,test_scaffolds
N#CC(CC(=O)Nc1cccc(Cl)c1)c1ccncc1,test_scaffolds
N#CC(CC(=O)Nc1ccc(Cl)cc1)c1ccncc1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)N(C2CC2)C2CCc3ccccc32)cc1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)Nc2nnc(C(C)(C)C)s2)cc1,test_scaffolds
N#CC(CCC(=O)N1CCCC1)c1ccc2c(c1)OCO2,test_scaffolds
CCCc1noc(CCCC(=O)Nc2ccc3nc(C)oc3c2)n1,test_scaffolds
CCOCCC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
Cc1ccc(C)c(C(C#N)CC(=O)NCC2CCCO2)c1,test_scaffolds
Cc1ccc(C(C#N)CC(=O)NCC2CCCO2)c(C)c1,test_scaffolds
CCN1CCN(C(=O)CCC(C#N)c2ccncc2)CC1,test_scaffolds
CCOCCC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1cc(NC(=O)c2ccc(C(=O)N(C)C)cc2)nc(C(C)C)n1,test_scaffolds
Cc1cc(NC(=O)C2CCOc3ccccc32)nc(C(C)C)n1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(C(=O)N(C)C)cc2)c(C)o1,test_scaffolds
Cc1cc(CN2CCN(CC(=O)N(C)CC(F)(F)F)CC2)on1,test_scaffolds
CC1CN(Cc2ccccc2)CCN1Cc1nnnn1-c1ccccc1,test_scaffolds
Cc1sc2ncnc(NCCCn3ccccc3=O)c2c1C,test_scaffolds
CCOCCC(=O)N1CCCC1c1nc2ccc(C)cc2[nH]1,test_scaffolds
CCOCCC(=O)NCc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CC1CN(Cc2ccccc2)CCN1CC(F)(F)F,test_scaffolds
COCCc1noc(CN2CCCCCC2c2ccco2)n1,test_scaffolds
c1coc(-c2noc(CN3CCCCCC3c3ccco3)n2)c1,test_scaffolds
Cc1noc(CCCC(=O)NCC(O)c2ccc(Cl)cc2)n1,test_scaffolds
COc1cccc(C(O)CN2CCCCCC2c2ccco2)c1,test_scaffolds
CCOC(C)c1noc(CN2CCCCCC2c2ccco2)n1,test_scaffolds
CCNC(=O)c1cccc(OC(=O)c2ccc(C(=O)N(C)C)cc2)c1,test_scaffolds
CCc1noc(CN2CCCCCC2c2ccco2)n1,test_scaffolds
N#CC(CC(=O)N1CCOCC1)c1ccc2c(c1)OCO2,test_scaffolds
O=C(OCc1nnc(-c2ccccc2)o1)C1CCOc2ccccc21,test_scaffolds
CCN(Cc1ccoc1)C(=O)c1ccc(C(=O)N(C)C)cc1,test_scaffolds
Cc1ccccc1C1(CNC(=O)c2ccc(C(=O)N(C)C)cc2)CC1,test_scaffolds
COc1cccc(CCCNC(=O)c2ccc(C(=O)N(C)C)cc2)c1,test_scaffolds
Cc1cc(C)c2c(c1)N(C(=O)c1ccc(C(=O)N(C)C)cc1)CCC2,test_scaffolds
CC1CC(c2ccc(F)cc2)CN1Cc1nnc(C2CC2)o1,test_scaffolds
COc1cccc(OC(=O)CCc2nncn2-c2ccccc2)c1,test_scaffolds
N#Cc1ccccc1NC(=O)CCC(C#N)c1ccccc1,test_scaffolds
N#Cc1cccc(NC(=O)CCC(C#N)c2ccccc2)c1,test_scaffolds
N#Cc1ccc(NC(=O)CCC(C#N)c2ccccc2)cc1,test_scaffolds
CN1CCN(C(=O)CCC(C#N)c2ccccc2F)CC1,test_scaffolds
CN1CCN(C(=O)CCC(C#N)c2ccc(F)cc2)CC1,test_scaffolds
CN1CCN(C(=O)CCC(C#N)c2cccc(F)c2)CC1,test_scaffolds
O=C(Nc1ccc(-c2cc(CO)n[nH]2)cc1)C1CC1,test_scaffolds
N#Cc1cc(-c2ccc(NC(=O)C3CC3)cc2)[nH]n1,test_scaffolds
Cc1c(Br)cccc1C(=O)N1CCCS1(=O)=O,test_scaffolds
N#Cc1cc(NC(=O)Cn2ccc3ccccc32)ccc1F,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1ccc(F)c(C#N)c1,test_scaffolds
COc1ccc2oc(C)c(C(=O)Nc3ccc(F)c(C#N)c3)c2c1,test_scaffolds
N#Cc1cc(NC(=O)c2cc(-c3ccccc3F)on2)ccc1F,test_scaffolds
N#Cc1cc(NC(=O)C2CCN(c3ncccn3)CC2)ccc1F,test_scaffolds
N#Cc1cc(NC(=O)c2sccc2-n2cnnn2)ccc1F,test_scaffolds
CN(Cc1ccc(Cl)cc1)S(=O)(=O)NCCc1ccccn1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccc(F)c(C#N)c2)c1C,test_scaffolds
Cc1ccccc1C(C#N)CCC(=O)N(C)c1ccccc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CCC(C#N)c1ccccc1,test_scaffolds
CCN(C(=O)CCC(C#N)c1ccccc1)c1ccccc1,test_scaffolds
NC(=O)Cn1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
COC(=O)Cn1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
C=CCn1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
CCCn1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
CCCCn1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
CCCCCn1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
N#CCn1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
CC(C)n1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
CC(C)CCn1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
CC(C)Cn1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
COCn1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
CC(=O)C(C)n1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
N#Cc1cc(NC(=O)c2ccnc3ccccc23)ccc1F,test_scaffolds
OCCn1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
OCc1cc(-c2ccc3c(c2)OCO3)n(CC(O)CO)n1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1ccc(F)c(C#N)c1,test_scaffolds
C=C(C)Cn1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
CNC(=O)Cn1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
OCCCn1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
C#CCn1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
N#CCCCn1nc(CO)cc1-c1ccc2c(c1)OCO2,test_scaffolds
N#Cc1cc(NC(=O)c2ccc(CN3CCCC3=O)cc2)ccc1F,test_scaffolds
CC1CN(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)C(C)CO1,test_scaffolds
O=C(Oc1ccc(N2CCOC2=O)cc1)C1CCCCC1,test_scaffolds
N#Cc1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1F,test_scaffolds
CC1COCCN1S(=O)(=O)N(C)Cc1ccc(Cl)cc1,test_scaffolds
CN(Cc1ccc(Cl)cc1)S(=O)(=O)N1CCOC(C)(C)C1,test_scaffolds
CC(=O)Nc1cc(S(=O)(=O)N(C)CC2CC2)ccc1F,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc21)NCCCC1CCCC1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(F)c(C#N)c1,test_scaffolds
O=C(Oc1ccc(N2CCOC2=O)cc1)c1ccn(-c2ccccc2)n1,test_scaffolds
CCCCOc1cccc(CNc2ncccn2)c1,test_scaffolds
CC(=O)Nc1cc(S(=O)(=O)NCC2CCCC(C)C2)ccc1F,test_scaffolds
CC(=O)Nc1cc(S(=O)(=O)NCC2CC=CCC2)ccc1F,test_scaffolds
CC(=O)c1cccc(NC(=O)CC(C#N)c2ccncc2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)CC(C#N)c2ccncc2)cc1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)Cn1ccnc1,test_scaffolds
C#Cc1cccc(N(Cc2cccs2)C(=O)CCn2cc(C)cn2)c1,test_scaffolds
C#Cc1cccc(N(Cc2cccs2)C(=O)Cc2ccc(C)nc2)c1,test_scaffolds
CN(Cc1ccc(Cl)cc1)S(=O)(=O)N1CCOC(C#N)C1,test_scaffolds
C#Cc1cccc(N(Cc2cccs2)C(=O)c2ccncc2)c1,test_scaffolds
C#Cc1cccc(N(Cc2ccco2)C(=O)CCOC)c1,test_scaffolds
C#Cc1cccc(N(Cc2ccco2)C(=O)CCC=C)c1,test_scaffolds
C#Cc1cccc(N(Cc2ccco2)C(=O)COCCC)c1,test_scaffolds
C#Cc1cccc(N(Cc2ccco2)C(=O)CCCOC)c1,test_scaffolds
C#Cc1cccc(N(Cc2ccco2)C(=O)CCOC(C)C)c1,test_scaffolds
C#Cc1cccc(N(Cc2ccco2)C(=O)CN(C)S(C)(=O)=O)c1,test_scaffolds
C#Cc1cccc(N(Cc2ccco2)C(=O)COCC)c1,test_scaffolds
C#Cc1cccc(N(Cc2ccco2)C(=O)COC)c1,test_scaffolds
C#Cc1cccc(N(Cc2ccco2)C(=O)CCC)c1,test_scaffolds
CCC1COCCN1S(=O)(=O)N(C)Cc1ccc(Cl)cc1,test_scaffolds
Cc1ccccc1CC(C)(C)NC(=O)c1ccc2nncn2c1,test_scaffolds
Cc1ccccc1CC(C)(C)NC(=O)C(C)OCC1CCCO1,test_scaffolds
O=S(=O)(Oc1cccc(-n2cncn2)c1)c1cccs1,test_scaffolds
O=C(COC1CCCCC1)N1CCC2(CC1)OCCO2,test_scaffolds
CC(C)(NS(=O)(=O)N1CCOCC1)c1cccc(F)c1,test_scaffolds
CCS(=O)(=O)NC(Cc1ccccc1)C1CC1,test_scaffolds
N#Cc1ccccc1N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1,test_scaffolds
CC(=O)NCc1ccc(OCCOc2ccc(Cl)cc2)cc1,test_scaffolds
Cc1cc(NC(=O)c2cn3cccnc3n2)ccc1-n1cnnn1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)cc1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Nc2ccc3c(c2)oc(=O)n3C)c1,test_scaffolds
Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)oc(=O)n4C)on2)cc1,test_scaffolds
Cc1ccc(F)cc1C(=O)Nc1ccc2c(c1)oc(=O)n2C,test_scaffolds
Cc1nc(CC(=O)Nc2ccc3c(c2)oc(=O)n3C)cs1,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)c3ccc(Cl)cc3O)ccc21,test_scaffolds
Cc1ccc(C)c(C(=O)Nc2ccc3c(c2)oc(=O)n3C)c1,test_scaffolds
C#Cc1cccc(N(Cc2ccco2)S(=O)(=O)CC(C)C)c1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)C2CCOc3ccccc32)CC1,test_scaffolds
CCOCCC(=O)N1CCN(C(C#N)c2ccc(OC)cc2)CC1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)NCc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
CCOCCC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)N2CCCC2c2ccc(F)cc2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)NCc2ccnn2C)cc1,test_scaffolds
O=C(C1CCOc2ccccc21)N1CCCC(O)C1,test_scaffolds
COCCOC(=O)c1cccc(-c2csc(C)n2)c1,test_scaffolds
CCCCNC(=O)C1CCN(C(=O)C2CCOc3ccccc32)CC1,test_scaffolds
Cc1ncc(CN(C)C2=NS(=O)(=O)c3ccccc32)s1,test_scaffolds
N#Cc1ccccc1N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1,test_scaffolds
Cc1ncc(Cl)c(C(=O)OCCOc2ccccc2)n1,test_scaffolds
CCN(Cc1ccccc1)C(=O)CC(C#N)c1ccccn1,test_scaffolds
COc1cccc(OCC(=O)Nc2nnc(C(F)(F)F)s2)c1,test_scaffolds
O=C(OCCc1ccccc1)c1cn(Cc2cccnc2)nn1,test_scaffolds
CCc1cccc(C)c1NC(=O)CC(C#N)c1ccncc1,test_scaffolds
CC(C)c1ccccc1NC(=O)CC(C#N)c1ccncc1,test_scaffolds
CC(C)c1ccc(NC(=O)CC(C#N)c2ccncc2)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)CC(C#N)c2ccncc2)c(C)c1,test_scaffolds
Cc1ccc(CNC(=O)CCC(C#N)c2cccnc2)cc1,test_scaffolds
Cc1ccc(CNC(=O)CCC(C#N)c2ccncc2)cc1,test_scaffolds
CC(NC(=O)CCC(C#N)c1cccnc1)c1ccccc1,test_scaffolds
CC(NC(=O)CCC(C#N)c1ccncc1)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)CCC(C#N)c1cccnc1,test_scaffolds
CN(Cc1ccccc1)C(=O)CCC(C#N)c1ccncc1,test_scaffolds
N#Cc1cc(-c2ccc3c(c2)OCO3)n(CC(N)=O)n1,test_scaffolds
COC(=O)Cn1nc(C#N)cc1-c1ccc2c(c1)OCO2,test_scaffolds
C=CCn1nc(C#N)cc1-c1ccc2c(c1)OCO2,test_scaffolds
CCCn1nc(C#N)cc1-c1ccc2c(c1)OCO2,test_scaffolds
CCCCn1nc(C#N)cc1-c1ccc2c(c1)OCO2,test_scaffolds
N#CCn1nc(C#N)cc1-c1ccc2c(c1)OCO2,test_scaffolds
CC(C)n1nc(C#N)cc1-c1ccc2c(c1)OCO2,test_scaffolds
CC(C)Cn1nc(C#N)cc1-c1ccc2c(c1)OCO2,test_scaffolds
COCn1nc(C#N)cc1-c1ccc2c(c1)OCO2,test_scaffolds
CC(=O)C(C)n1nc(C#N)cc1-c1ccc2c(c1)OCO2,test_scaffolds
N#Cc1cc(-c2ccc3c(c2)OCO3)n(CCO)n1,test_scaffolds
N#Cc1cc(-c2ccc3c(c2)OCO3)n(CC(O)CO)n1,test_scaffolds
C=C(C)Cn1nc(C#N)cc1-c1ccc2c(c1)OCO2,test_scaffolds
CNC(=O)Cn1nc(C#N)cc1-c1ccc2c(c1)OCO2,test_scaffolds
N#Cc1cc(-c2ccc3c(c2)OCO3)n(CCCO)n1,test_scaffolds
C#CCn1nc(C#N)cc1-c1ccc2c(c1)OCO2,test_scaffolds
N#CCCCn1nc(C#N)cc1-c1ccc2c(c1)OCO2,test_scaffolds
NC(=O)CC1CCN(C(=O)C2CCOc3ccccc32)CC1,test_scaffolds
COc1ccccc1C(C#N)CCC(=O)Nc1ccccc1,test_scaffolds
O=C(OCc1cccc(F)c1)C1CCCN(C(=O)c2ccncc2)C1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)N2CCCC2c2cccc(F)c2)cc1,test_scaffolds
CCOCCC(=O)Nc1ccc(NC(=O)c2cnoc2C)cc1,test_scaffolds
Cc1cccc(C2CCCN2C(=O)c2ccc(C(=O)N(C)C)cc2)c1,test_scaffolds
Cc1ccc(C(=O)NC2CC3CC2C2CCCC32)c(=O)[nH]1,test_scaffolds
CC1CCN(C(=O)COc2ccc(N)cc2F)CC1,test_scaffolds
CCCS(=O)(=O)NC(Cc1ccccc1)C1CC1,test_scaffolds
Cc1cccc(OCCOc2ccc(N)cc2F)c1,test_scaffolds
Cc1ccc(OCCOc2ccc(N)cc2F)cc1,test_scaffolds
COc1ccc(OCCOc2ccc(N)cc2F)cc1,test_scaffolds
Cc1nnc(NC(=O)COc2ccc(N)cc2F)s1,test_scaffolds
CCc1nnc(NC(=O)COc2ccc(N)cc2F)s1,test_scaffolds
CN(C)S(=O)(=O)NC(Cc1ccccc1)C1CC1,test_scaffolds
Cc1nc(C(C)(C)NS(=O)(=O)c2cnn(C)c2)sc1C,test_scaffolds
C=CCCCN(C)S(=O)(=O)Cc1cccc2cccnc12,test_scaffolds
C=CCCCN(C)S(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
C=CCCCN(C)S(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
C=CCCCN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
COCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CC(C)N(C)S(=O)(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CC1CN(Cc2ccccc2)CCN1S(C)(=O)=O,test_scaffolds
CC1CN(Cc2ccccc2)CCN1S(N)(=O)=O,test_scaffolds
CCCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CC1CN(Cc2ccccc2)CCN1S(=O)(=O)CCCC#N,test_scaffolds
CC1CN(Cc2ccccc2)CCN1S(=O)(=O)N(C)C,test_scaffolds
Cc1nc(S(=O)(=O)N2CCCCCC2c2ccco2)cn1C,test_scaffolds
Nc1ccc(NC(=O)NC2CCCCC2)cc1F,test_scaffolds
CC1CCCN(S(=O)(=O)N2CCCCCC2c2ccco2)C1,test_scaffolds
O=S(=O)(N1CCCCC1)N1CCCCCC1c1ccco1,test_scaffolds
CCOc1ccccc1NC(=O)CC(C#N)c1ccncc1,test_scaffolds
CCOc1ccc(NC(=O)CC(C#N)c2ccncc2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)CC(C#N)c1ccncc1,test_scaffolds
CCOc1cc(-c2nc(-c3cccnc3)cs2)ccc1N,test_scaffolds
COc1cc(-c2nc(-c3cccnc3)cs2)ccc1N,test_scaffolds
CC1CC(c2ccc(F)cc2)CN1S(=O)(=O)N1CCCCC1,test_scaffolds
Nc1cc(-c2nc(-c3cccnc3)cs2)ccc1Cl,test_scaffolds
Nc1cc(F)c(F)cc1NC(=O)C1CCCCC1,test_scaffolds
Nc1cc(F)c(F)cc1NC(=O)NC1CCCCC1,test_scaffolds
CCOc1ccc(NC(=O)C2CCCCC2)c(N)c1,test_scaffolds
CCOc1ccc(NC(=O)NC2CCCCC2)c(N)c1,test_scaffolds
CCOC(C)c1nc(CSc2ccc(C)cn2)cs1,test_scaffolds
CN(C(=O)CCC(C#N)c1ccccc1F)c1ccccc1,test_scaffolds
CN(C(=O)CCC(C#N)c1ccc(F)cc1)c1ccccc1,test_scaffolds
CN(C(=O)CCC(C#N)c1cccc(F)c1)c1ccccc1,test_scaffolds
Nc1cc(N2CCOCC2)ccc1NC(=O)c1cccnc1,test_scaffolds
Nc1cc(N2CCOCC2)ccc1NC(=O)C1CCC1,test_scaffolds
CCOC(C)c1nc(CSc2ncccc2Cl)cs1,test_scaffolds
CCOC(C)c1noc(CSc2cc(C)nc3ccccc23)n1,test_scaffolds
N#CC(CC(=O)NCC1CCCO1)c1c[nH]c2ccccc12,test_scaffolds
Cc1nc(C)c(CNCCCN2CCOCC2)s1,test_scaffolds
Cc1nc(C)c(CNC(CN2CCOCC2)c2ccccc2)s1,test_scaffolds
Cc1nc(C)c(CNCc2cccc(NC(=O)C3CCC3)c2)s1,test_scaffolds
Cc1nc(C)c(CNCCN(C)c2ccccc2)s1,test_scaffolds
O=c1[nH]c2ccccc2cc1CNCCc1cnn(-c2ccccc2)c1,test_scaffolds
Cc1nc(C)c(CNCc2cccnc2Oc2cccc(F)c2)s1,test_scaffolds
Cc1nc(C)c(CNCC(C)N(C)c2ccccc2)s1,test_scaffolds
Cc1nc(C)c(CNCc2ccnc(OCc3ccccc3)c2)s1,test_scaffolds
Cc1ccc(CNCc2cc3ccccc3[nH]c2=O)c(C)c1,test_scaffolds
Cc1nc(C)c(CNCc2cccc3c2OCO3)s1,test_scaffolds
CCOc1ccccc1CNCc1cc2ccccc2[nH]c1=O,test_scaffolds
Cc1nc(C)c(CNCC(C)(C)c2ccc3c(c2)OCO3)s1,test_scaffolds
Cc1nc(C)c(CNC2CCN(CC(F)(F)F)C2)s1,test_scaffolds
CCN(CC)C(=O)C1(NCc2cccc(O)c2)CCCCC1,test_scaffolds
CCN(CC)C(=O)C1(NCc2ccc(NC(C)=O)cc2)CCCCC1,test_scaffolds
CCN(CC)C(=O)C1(NCc2ccc(C(=O)NC)cc2)CCCCC1,test_scaffolds
CCN(CC)C(=O)C1(NCc2ccc(OC)c(O)c2)CCCCC1,test_scaffolds
C=CCOc1ccccc1CNCc1cc2ccccc2[nH]c1=O,test_scaffolds
O=C(CNCc1cc2ccccc2[nH]c1=O)NC1CCCCC1,test_scaffolds
Cc1nc(C)c(CNCCc2nc(-c3cccc(Cl)c3)no2)s1,test_scaffolds
Cc1ccc(CC(NCc2sc(C)nc2C)c2ccccn2)cc1,test_scaffolds
Cc1nc(NC2CCOCC2)c2c(-c3ccccc3)csc2n1,test_scaffolds
Cc1cc(NCCOc2cccc3ccccc23)n2ncnc2n1,test_scaffolds
Cc1ccc(C(=O)NCc2cccc3ccccc23)c(C)n1,test_scaffolds
COCCn1c(C(=O)OCc2cnn(C)c2)cc2ccccc21,test_scaffolds
Cc1ccsc1CNC(=O)CN1CCN(S(N)(=O)=O)CC1,test_scaffolds
Cc1cccc(CN(C(=O)Cn2c(=O)[nH]c3ccccc32)C2CC2)c1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)NCc3ccc4ccccc4c3)c2n1,test_scaffolds
CCC1CCC(NC(=O)c2ccc(C)[nH]c2=O)CC1,test_scaffolds
CCN(C(=O)CN1CCN(c2ncnc3sccc23)CC1)C1CC1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)cc1,test_scaffolds
N#CC1(NC(=O)C2CCOc3ccccc32)CCCCC1,test_scaffolds
COCc1cccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)c1,test_scaffolds
O=C(OCCn1cccn1)C1CC1c1cccc(F)c1F,test_scaffolds
Cc1cc(C)nc(-n2cc(C(=O)OCCn3cccn3)c(C)n2)n1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)NCc2csc(C(C)(C)C)n2)cc1,test_scaffolds
NC(=O)NCCCCC(=O)NC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CC(NC(N)=O)C(=O)NC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CCc1c(C(=O)NCc2ccc(OC)c(F)c2)[nH]c(C)c1C(C)=O,test_scaffolds
NC(=O)CCC1CCCN(C(=O)C2CCOc3ccccc32)C1,test_scaffolds
Cc1cccc(C2(NC(=O)C(C)NC(N)=O)CCCC2)c1,test_scaffolds
CCc1c(-c2ccncc2)n[nH]c1NC(=O)CCn1cncn1,test_scaffolds
CCc1c(-c2ccncc2)n[nH]c1NC(=O)c1cc(C)on1,test_scaffolds
CCc1c(-c2ccncc2)n[nH]c1NC(=O)c1ccon1,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)C(C)c2cccc(F)c2)CC1,test_scaffolds
CC(=O)Nc1cccc(C(C)OC(=O)c2nc(C)n3ccccc23)c1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(F)c(C#N)c1,test_scaffolds
N#Cc1cc(NC(=O)CCOc2ccccc2F)ccc1F,test_scaffolds
CC(C(=O)N(C)CC(=O)Nc1ccc(F)c(C#N)c1)n1cccn1,test_scaffolds
COC(=O)CC(NC(=O)c1ccc[nH]1)c1ccc(SC)cc1,test_scaffolds
Cc1ccccc1CC(C)(C)NC(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
Cc1noc(CCCC(=O)NC(C)(C)Cc2ccccc2C)n1,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)c3ccc(CNC(N)=O)cc3)ccc21,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)CNC(=O)CCC3CCCC3)ccc21,test_scaffolds
CC1CC1COC(=O)c1cn(Cc2cccs2)nn1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)OCCn2cncn2)cc1,test_scaffolds
O=C(CN1C(=O)CNc2ccccc21)c1cccs1,test_scaffolds
O=C(CN1C(=O)CNc2cc(F)ccc21)N1CCCCC1,test_scaffolds
O=C(CN1C(=O)CNc2cc(F)ccc21)c1cccs1,test_scaffolds
Cc1ccc2c(c1)NCC(=O)N2CC(=O)N1CCCCC1,test_scaffolds
Cc1ccc2c(c1)NCC(=O)N2CC(=O)c1cccs1,test_scaffolds
CC1Nc2ccccc2N(CC(=O)c2cccs2)C1=O,test_scaffolds
CC(=O)N1CCN(C(=O)CCC(C#N)c2ccccc2)CC1,test_scaffolds
CCn1c(C(C)NCc2cc3ccccc3[nH]c2=O)nc2ccccc21,test_scaffolds
CC(C)C(C#N)CC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCCC(C#N)CC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCc1ccc(C(C#N)CCC(=O)N2CCN(C)CC2)cc1,test_scaffolds
Cc1ccc(C)c(C(C#N)CCC(=O)N2CCN(C)CC2)c1,test_scaffolds
Cc1ccc(C(C#N)CCC(=O)N2CCN(C)CC2)c(C)c1,test_scaffolds
CCN1CCN(C(=O)CCC(C#N)c2ccccc2C)CC1,test_scaffolds
CCN1CCN(C(=O)CCC(C#N)c2cccc(C)c2)CC1,test_scaffolds
CCN1CCN(C(=O)CCC(C#N)c2ccc(C)cc2)CC1,test_scaffolds
CCC(C#N)CCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CCN(C(=O)CN1CCNc2ccccc21)c1ccccc1,test_scaffolds
O=C(CN1CCNc2ccccc21)N1CCOCC1,test_scaffolds
O=C(CN1CCNc2ccccc21)NC1CCCC1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CC(C#N)c1ccncc1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CC(C#N)c1ccncc1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CC(C#N)c1ccncc1,test_scaffolds
Cc1ccc(NC(=O)CC(C#N)c2ccncc2)cc1Cl,test_scaffolds
Cc1cc2c(cc1C)N(CC(=O)N1CCOCC1)CCN2,test_scaffolds
Cc1nc(C)c(CNCCc2nc(-c3ccccn3)cs2)s1,test_scaffolds
Nc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)nn1,test_scaffolds
CCN(CC)c1ncc(C(=O)N(C)c2ccccc2)c(N)n1,test_scaffolds
Nc1ccc(C(=O)Nc2nnc(C3CCCCC3)s2)nn1,test_scaffolds
O=C(CN1CCNc2cc(F)c(F)cc21)N1CCOCC1,test_scaffolds
O=C(CN1CCNc2cc(F)c(F)cc21)NC1CCCC1,test_scaffolds
O=C(CN1CCNc2cc(F)ccc21)Nc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)CN2CCNc3cc(F)ccc32)cc1,test_scaffolds
Cc1cccc(NC(=O)CN2CCNc3cc(F)ccc32)c1,test_scaffolds
Cc1ccccc1NC(=O)CN1CCNc2cc(F)ccc21,test_scaffolds
CC(C(=O)Nc1ccccc1)N1CCNc2cc(F)ccc21,test_scaffolds
O=C(CN1CCNc2cc(F)ccc21)N1CCOCC1,test_scaffolds
O=C(CN1CCNc2cc(F)ccc21)NC1CCCC1,test_scaffolds
Cc1cnc(CCNCc2cn(C)nc2-c2cccnc2)s1,test_scaffolds
O=C1OCCN1c1cccc(C(=O)N(CC2CC2)C2CCCCC2)c1,test_scaffolds
Cc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(N)n1,test_scaffolds
Cc1ncc(C(=O)NCCN2CCOCC2)c(N)n1,test_scaffolds
Cc1ncc(C(=O)NCCc2c[nH]c3ccccc23)c(N)n1,test_scaffolds
CCc1ncc(C(=O)NCc2ccc3c(c2)OCO3)c(N)n1,test_scaffolds
CCc1ncc(C(=O)NCCN2CCOCC2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)NCCc2c[nH]c3ccccc23)c(N)n1,test_scaffolds
CC(C)c1ncc(C(=O)NCCN2CCOCC2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)NCCN2CCOCC2)c(N)n1,test_scaffolds
CC(C)(C)c1ncc(C(=O)NCCN2CCOCC2)c(N)n1,test_scaffolds
CC(CCN1CCOCC1)NCc1cnc(C(C)(C)C)s1,test_scaffolds
Cc1nc(C)c(CNC(C)CCN2CCOCC2)s1,test_scaffolds
COCc1ncc(C(=O)NCCN2CCOCC2)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)NCCN2CCOCC2)c(N)n1,test_scaffolds
CNC(=O)c1cnc(CCOc2ccccc2)nc1N,test_scaffolds
CCNC(=O)c1cnc(CCOc2ccccc2)nc1N,test_scaffolds
CC(C)NC(=O)c1cnc(CCOc2ccccc2)nc1N,test_scaffolds
C=CCNC(=O)c1cnc(CCOc2ccccc2)nc1N,test_scaffolds
NC(=O)c1cnc(CCOc2ccccc2)nc1N,test_scaffolds
CCCNC(=O)c1cnc(CCOc2ccccc2)nc1N,test_scaffolds
CNC(=O)c1cnc(CCOc2ccccc2C)nc1N,test_scaffolds
CCNC(=O)c1cnc(CCOc2ccccc2C)nc1N,test_scaffolds
Cc1ccccc1OCCc1ncc(C(N)=O)c(N)n1,test_scaffolds
CNC(=O)c1cnc(CCOc2cccc(C)c2)nc1N,test_scaffolds
CCNC(=O)c1cnc(CCOc2cccc(C)c2)nc1N,test_scaffolds
Cc1cccc(OCCc2ncc(C(N)=O)c(N)n2)c1,test_scaffolds
CNC(=O)c1cnc(CCOc2ccc(C)cc2)nc1N,test_scaffolds
CCNC(=O)c1cnc(CCOc2ccc(C)cc2)nc1N,test_scaffolds
Cc1ccc(OCCc2ncc(C(N)=O)c(N)n2)cc1,test_scaffolds
CCc1ccc(OCCc2ncc(C(=O)NC)c(N)n2)cc1,test_scaffolds
CCc1ccc(OCCc2ncc(C(N)=O)c(N)n2)cc1,test_scaffolds
CC(C)c1ccc(OCCc2ncc(C(N)=O)c(N)n2)cc1,test_scaffolds
CCc1cccc(OCCc2ncc(C(=O)NC)c(N)n2)c1,test_scaffolds
CCc1cccc(OCCc2ncc(C(N)=O)c(N)n2)c1,test_scaffolds
CC(C)c1cccc(OCCc2ncc(C(N)=O)c(N)n2)c1,test_scaffolds
CCc1ccccc1OCCc1ncc(C(=O)NC)c(N)n1,test_scaffolds
CCc1ccccc1OCCc1ncc(C(N)=O)c(N)n1,test_scaffolds
CC(C)c1ccccc1OCCc1ncc(C(N)=O)c(N)n1,test_scaffolds
CNC(=O)c1cnc(CCOc2cccc(C)c2C)nc1N,test_scaffolds
Cc1cccc(OCCc2ncc(C(N)=O)c(N)n2)c1C,test_scaffolds
CNC(=O)c1cnc(CCOc2ccc(C)cc2C)nc1N,test_scaffolds
Cc1ccc(OCCc2ncc(C(N)=O)c(N)n2)c(C)c1,test_scaffolds
CNC(=O)c1cnc(CCOc2cc(C)ccc2C)nc1N,test_scaffolds
Cc1ccc(C)c(OCCc2ncc(C(N)=O)c(N)n2)c1,test_scaffolds
CNC(=O)c1cnc(CCOc2c(C)cccc2C)nc1N,test_scaffolds
Cc1cccc(C)c1OCCc1ncc(C(N)=O)c(N)n1,test_scaffolds
CNC(=O)c1cnc(CCOc2ccc(C)c(C)c2)nc1N,test_scaffolds
Cc1ccc(OCCc2ncc(C(N)=O)c(N)n2)cc1C,test_scaffolds
CNC(=O)c1cnc(CCOc2cc(C)cc(C)c2)nc1N,test_scaffolds
Cc1cc(C)cc(OCCc2ncc(C(N)=O)c(N)n2)c1,test_scaffolds
CNC(=O)c1cnc(CCOc2ccccc2F)nc1N,test_scaffolds
CCNC(=O)c1cnc(CCOc2ccccc2F)nc1N,test_scaffolds
NC(=O)c1cnc(CCOc2ccccc2F)nc1N,test_scaffolds
CNC(=O)c1cnc(CCOc2ccc(F)cc2)nc1N,test_scaffolds
CCNC(=O)c1cnc(CCOc2ccc(F)cc2)nc1N,test_scaffolds
NC(=O)c1cnc(CCOc2ccc(F)cc2)nc1N,test_scaffolds
CNC(=O)c1cnc(CCOc2ccccc2Cl)nc1N,test_scaffolds
NC(=O)c1cnc(CCOc2ccccc2Cl)nc1N,test_scaffolds
CNC(=O)c1cnc(CCOc2cccc(Cl)c2)nc1N,test_scaffolds
NC(=O)c1cnc(CCOc2cccc(Cl)c2)nc1N,test_scaffolds
CNC(=O)c1cnc(CCOc2ccc(Cl)cc2)nc1N,test_scaffolds
NC(=O)c1cnc(CCOc2ccc(Cl)cc2)nc1N,test_scaffolds
Cc1cc(Cl)ccc1OCCc1ncc(C(N)=O)c(N)n1,test_scaffolds
Cc1cc(OCCc2ncc(C(N)=O)c(N)n2)ccc1Cl,test_scaffolds
CNC(=O)c1cnc(CCOc2ccccc2OC)nc1N,test_scaffolds
COc1ccccc1OCCc1ncc(C(N)=O)c(N)n1,test_scaffolds
CNC(=O)c1cnc(CCOc2cccc(OC)c2)nc1N,test_scaffolds
COc1cccc(OCCc2ncc(C(N)=O)c(N)n2)c1,test_scaffolds
CNC(=O)c1cnc(CCOc2ccc(OC)cc2)nc1N,test_scaffolds
COc1ccc(OCCc2ncc(C(N)=O)c(N)n2)cc1,test_scaffolds
Nc1nc(C2CCCO2)ncc1C(=O)NCc1ccccc1,test_scaffolds
CC(C)Cc1ncc(C(=O)NCCN2CCOCC2)c(N)n1,test_scaffolds
Nc1nc(C2CC2)ncc1C(=O)NCc1cccnc1,test_scaffolds
Nc1nc(C2CC2)ncc1C(=O)NCCN1CCOCC1,test_scaffolds
CC1CCCCC1NC(=O)c1cnc(-c2ccccc2)nc1N,test_scaffolds
Nc1nc(-c2ccccc2)ncc1C(=O)NCC1CCCO1,test_scaffolds
Nc1nc(-c2ccccc2)ncc1C(=O)NC1CCCCC1,test_scaffolds
Cc1ccc(-c2ncc(C(=O)NC3CCCCC3)c(N)n2)cc1,test_scaffolds
Cc1ccccc1-c1ncc(C(=O)NC2CCCCC2)c(N)n1,test_scaffolds
Cc1cccc(-c2ncc(C(=O)NC3CCCCC3)c(N)n2)c1,test_scaffolds
Nc1nc(-c2ccccn2)ncc1C(=O)NCc1cccnc1,test_scaffolds
Nc1nc(-c2cccnc2)ncc1C(=O)NCc1ccccn1,test_scaffolds
Nc1nc(-c2cccnc2)ncc1C(=O)NC1CCCCC1,test_scaffolds
Nc1nc(-c2ccncc2)ncc1C(=O)NCC1CCCO1,test_scaffolds
CN(C)c1ncc(C(=O)NCCN2CCOCC2)c(N)n1,test_scaffolds
Nc1nc(-c2ccco2)ncc1C(=O)NCCc1ccccc1,test_scaffolds
Cc1ccc(C(=O)N(C)C2CCCC(C)C2)c(=O)[nH]1,test_scaffolds
Nc1ccc2oc(C(=O)NC3CCCC3)cc(=O)c2c1,test_scaffolds
Nc1ccc2oc(C(=O)NCC3CCCO3)cc(=O)c2c1,test_scaffolds
Cc1cc(N)c2oc(C(=O)NC3CCCC3)cc(=O)c2c1,test_scaffolds
Cc1cc(N)c2oc(C(=O)NCC3CCCO3)cc(=O)c2c1,test_scaffolds
CCc1cc(N)c2oc(C(=O)NC3CCCC3)cc(=O)c2c1,test_scaffolds
Nc1cc(F)cc2c(=O)cc(C(=O)NC3CCCC3)oc12,test_scaffolds
Nc1cc(F)cc2c(=O)cc(C(=O)NCC3CCCO3)oc12,test_scaffolds
Nc1cc(Cl)cc2c(=O)cc(C(=O)NC3CCCC3)oc12,test_scaffolds
Cc1c(N)cc2c(=O)cc(C(=O)NC3CCCC3)oc2c1C,test_scaffolds
Cc1cc(N)cc2c(=O)cc(C(=O)NC3CCCC3)oc12,test_scaffolds
Cc1cc(N)cc2c(=O)cc(C(=O)NCC3CCCO3)oc12,test_scaffolds
CCc1cc(N)cc2c(=O)cc(C(=O)NC3CCCC3)oc12,test_scaffolds
Nc1cc(Cl)c2oc(C(=O)NC3CCCC3)cc(=O)c2c1,test_scaffolds
COc1ccc2c(=O)c(C(=O)NCc3ccnn3C)c[nH]c2c1,test_scaffolds
Cn1nccc1CNC(=O)Cn1c(=O)[nH]c2ccccc21,test_scaffolds
CC(C)c1ccc(C(=O)NCc2ccco2)c(N)n1,test_scaffolds
CC(C)(C)c1ccc(C(=O)NCc2ccco2)c(N)n1,test_scaffolds
CCOCCCNC(=O)c1cc2c(nc1N)CCCC2,test_scaffolds
CC(C)OCCCNC(=O)c1cc2c(nc1N)CCCC2,test_scaffolds
Nc1nc2c(cc1C(=O)NCCc1ccccc1)CCCC2,test_scaffolds
CCCCCNC(=O)c1cc2c(nc1N)CCCC2,test_scaffolds
CC(C)CCNC(=O)c1cc2c(nc1N)CCCC2,test_scaffolds
COCCCNC(=O)c1cc2c(nc1N)CCCC2,test_scaffolds
CC1CCc2nc(N)c(C(=O)NC(C)(C)C)cc2C1,test_scaffolds
CCCCNC(=O)c1cc2c(nc1N)CCC(C)C2,test_scaffolds
CCOCCCNC(=O)c1cc2c(nc1N)CCC(C)C2,test_scaffolds
CC1CCc2nc(N)c(C(=O)NCCCOC(C)C)cc2C1,test_scaffolds
CC1CCc2nc(N)c(C(=O)NCCc3ccccc3)cc2C1,test_scaffolds
CCC(C)NC(=O)c1cc2c(nc1N)CCC(C)C2,test_scaffolds
CCCCCNC(=O)c1cc2c(nc1N)CCC(C)C2,test_scaffolds
COCCNC(=O)c1cc2c(nc1N)CCC(C)C2,test_scaffolds
CC(C)CNC(=O)c1cc2c(nc1N)CCC(C)C2,test_scaffolds
CC(C)CCNC(=O)c1cc2c(nc1N)CCC(C)C2,test_scaffolds
COCCCNC(=O)c1cc2c(nc1N)CCC(C)C2,test_scaffolds
Cc1ccc(CNC(=O)c2cc3c(nc2N)CCCCC3)cc1,test_scaffolds
Nc1nc2c(cc1C(=O)NCc1ccccc1)CCCCC2,test_scaffolds
Nc1nc(-c2ccc3c(c2)CCCC3)ccc1C(=O)NC1CC1,test_scaffolds
CC1CC(C(N)=O)c2ccccc2N1Cc1cc(F)cc2cccnc12,test_scaffolds
CNC(=O)c1ccc(-c2ccc3c(c2)OCO3)nc1N,test_scaffolds
CCNC(=O)c1ccc(-c2ccc3c(c2)OCO3)nc1N,test_scaffolds
CC(C)NC(=O)c1ccc(-c2ccc3c(c2)OCO3)nc1N,test_scaffolds
C=CCNC(=O)c1ccc(-c2ccc3c(c2)OCO3)nc1N,test_scaffolds
NC(=O)c1ccc(-c2ccc3c(c2)OCO3)nc1N,test_scaffolds
CCCNC(=O)c1ccc(-c2ccc3c(c2)OCO3)nc1N,test_scaffolds
Cc1cnc(CCNC(=O)c2nc3ccccc3c(=O)[nH]2)s1,test_scaffolds
COc1ccc(CNC(=O)NC(C)(C)c2cccc(F)c2)cc1OC,test_scaffolds
Nc1nc(-c2ccccn2)ccc1C(=O)NCc1cccnc1,test_scaffolds
CC(C)NC(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
CCCCCCNC(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
CC(C)(C)NC(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
CCCCNC(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
CCOCCCNC(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
C=CCNC(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
Nc1nc(-c2cccnc2)ccc1C(=O)NCc1ccco1,test_scaffolds
CCC(C)NC(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
CCCCCNC(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
COCCNC(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
CC(C)CNC(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
CC(C)CCNC(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
COCCCNC(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
CCCNC(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
Nc1nc(-c2ccncc2)ccc1C(=O)NC1CC1,test_scaffolds
CC1CCCCC1NC(=O)c1ccc(-c2ccncc2)nc1N,test_scaffolds
Nc1nc(-c2ccncc2)ccc1C(=O)NC1CCCCC1,test_scaffolds
O=C(NCC(F)(F)F)NC(Cc1ccccc1)C1CC1,test_scaffolds
O=C(CCc1nc2ccccc2n1-c1ccccc1)Nc1cn[nH]c1,test_scaffolds
Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)Nc1cn[nH]c1,test_scaffolds
CC(Cc1ccc(Cl)cc1)N(C)C(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)NCc2ccc(Cl)cc2)sc1C,test_scaffolds
CC(NC(=O)c1onc(-c2ccccn2)c1N)c1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)NC(C)(C)c2nc(C)c(C)s2)cc1F,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)NCCCn3cccn3)c2n1,test_scaffolds
COc1ccc(NC(=O)NC(C)(C)c2nc(C)c(C)s2)cn1,test_scaffolds
Nc1c(-c2ccccn2)noc1C(=O)NC1CCCC1,test_scaffolds
Cc1ccc(CNC(=O)c2onc(-c3ccccn3)c2N)cc1,test_scaffolds
Nc1c(-c2ccccn2)noc1C(=O)NCc1ccncc1,test_scaffolds
Nc1c(-c2ccccn2)noc1C(=O)NCc1ccccc1,test_scaffolds
Nc1c(-c2cccnc2)noc1C(=O)NCCc1ccccc1,test_scaffolds
Cc1ccsc1CNC(=O)CN1CCN(C(=O)C(C)(C)C)CC1,test_scaffolds
Cc1ccsc1CNC(=O)CN(C)Cc1ccc(C#N)cc1,test_scaffolds
Cc1cc(CN(C)C(=O)Cn2c(=O)[nH]c3ccccc32)no1,test_scaffolds
O=C1CC2CN(C(=O)OCc3ccccc3)CC2C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC2(CC1)OCCc1ccccc12,test_scaffolds
O=C(OCCNc1ncccn1)c1cccc2cc[nH]c12,test_scaffolds
Cn1cc(CCCOC(=O)c2cccc3cc[nH]c23)cn1,test_scaffolds
O=C(COCC1CC1)NC1CC1c1cccc(Cl)c1,test_scaffolds
O=C(CC1C=CCC1)NC1CC1c1cccc(Cl)c1,test_scaffolds
O=C1COc2ccc(C(=O)NC3CC3c3cccc(Cl)c3)cc2N1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NC2CC2c2cccc(Cl)c2)cc1,test_scaffolds
O=C(Nc1ccc(Sc2nncs2)c(Cl)c1)c1ccc[nH]1,test_scaffolds
COCCC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
CCOC(C)C(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
Cc1nn(C)cc1CCC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
COC(=O)NCC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
O=C(Nc1ccc(F)cc1OCC1CC1)C1COc2ccccc2O1,test_scaffolds
Cc1nn(C)cc1C(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
O=C(Nc1ccc(F)c(S(=O)(=O)NC2CC2)c1)c1cc[nH]n1,test_scaffolds
CC(c1ccccc1)N(CC1CCC1)C(=O)c1cc[nH]n1,test_scaffolds
CC(c1ccccc1)N(CC1CCC1)C(=O)Cn1cnnn1,test_scaffolds
Cc1cc(NC(=O)C2Cc3cc(F)ccc3O2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)c2cccc3c2OCCO3)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)Cn2ccc3ccccc32)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)c2ccnc3ccccc23)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)c2cccc(-n3cncn3)c2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)c2cc(-c3ccccc3)on2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)C2Oc3ccccc3C2C)ccc1C(=O)N(C)C,test_scaffolds
Cc1ccc(C2CC2C(=O)Nc2ccc(C(=O)N(C)C)c(C)c2)s1,test_scaffolds
Cc1cc(NC(=O)c2ccc3cc[nH]c3c2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)CCOc2ccccc2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)C(C)Cc2c(C)noc2C)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)C2(C#N)CCCCC2)ccc1C(=O)N(C)C,test_scaffolds
CN(CC1CC1)C(=O)c1occc1-c1ccccc1,test_scaffolds
Cc1cc(NC(=O)CCCc2ccccc2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)c2c(C)c(C)nn(C)c2=O)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)c2cc3ccccc3s2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)c2coc3ccccc23)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)c2cccc3ncccc23)ccc1C(=O)N(C)C,test_scaffolds
CN(CCN(C)C(=O)C1CC=CCC1)C(=O)C1CC=CCC1,test_scaffolds
CCOC(C)C(=O)Nc1ccccc1OCC1CC1,test_scaffolds
COCCCS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
CCCN(CCC)C(=O)CS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
CCc1noc(CS(=O)(=O)c2ccc3ccccc3n2)n1,test_scaffolds
CCc1noc(CS(=O)(=O)c2nc(C)cs2)n1,test_scaffolds
CCc1noc(CS(=O)(=O)c2nccn2-c2ccc(C)cc2C)n1,test_scaffolds
COCCCS(=O)(=O)c1nc(-c2ccccc2)cs1,test_scaffolds
CC(C(N)=O)S(=O)(=O)c1nc(-c2ccccc2)cs1,test_scaffolds
Cn1c(C2CC2)nnc1S(=O)(=O)CC(=O)NCc1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)CS(=O)(=O)c2nnc(C3CC3)n2C)cc1,test_scaffolds
CC(NC(=O)CS(=O)(=O)c1nnc(C2CC2)n1C)c1ccccc1,test_scaffolds
Cc1nc(S(=O)(=O)CCOc2ccccc2)n(CC(C)C)c1C,test_scaffolds
O=C(CN1CCNc2cc(Cl)ccc21)N1CCOCC1,test_scaffolds
O=C(CN1CCNc2cc(Cl)ccc21)NC1CCCC1,test_scaffolds
Cc1ccc2c(c1)NCCN2CC(=O)N1CCOCC1,test_scaffolds
Cc1ccc2c(c1)NCCN2CC(=O)NC1CCCC1,test_scaffolds
CC1CN(CC(=O)N2CCOCC2)c2ccccc2N1,test_scaffolds
Cc1ccc2c(c1)NC(C)CN2CC(=O)N1CCOCC1,test_scaffolds
CC1CN(CC(=O)N2CCOCC2)c2ccc(F)cc2N1,test_scaffolds
CCC1CN(CC(=O)N2CCOCC2)c2ccccc2N1,test_scaffolds
Cc1nc2cc(C(=O)Nc3ccccc3OCC3CC3)ccc2n1C,test_scaffolds
O=C(Nc1ccccc1OCC1CC1)c1cn(Cc2ccccc2)nn1,test_scaffolds
O=C(Cn1c(=O)cnc2ccccc21)Nc1ccccc1OCC1CC1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)Nc1ccccc1OCC1CC1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2OCC2CC2)c1C,test_scaffolds
Cc1nn(C)cc1CCC(=O)Nc1ccccc1OCC1CC1,test_scaffolds
CC(C)C(C(=O)Nc1ccccc1OCC1CC1)N1CCCC1=O,test_scaffolds
COC(=O)NCC(=O)Nc1ccccc1OCC1CC1,test_scaffolds
Cc1ccc(NC(=O)c2ccnc(F)c2)cc1N1CCCS1(=O)=O,test_scaffolds
Cc1noc(C)c1C(C)C(=O)NC1(c2cccc(Cl)c2)CC1,test_scaffolds
Cc1ccc(C(=O)NC2(c3cccc(Cl)c3)CC2)c(=O)[nH]1,test_scaffolds
O=C(CCNC(=O)c1ccco1)NC1(c2cccc(Cl)c2)CC1,test_scaffolds
CN(C)C(=O)Cn1cc(C(=O)NC2(c3cccc(Cl)c3)CC2)nn1,test_scaffolds
Cc1noc(C)c1CC(=O)NC1(c2cccc(Cl)c2)CC1,test_scaffolds
O=C(CSc1ccncc1)NC1(c2cccc(Cl)c2)CC1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)NCc2ccccc2)sc1C,test_scaffolds
Cc1nc(C(C)(C)NC(=O)NCc2ccc(F)cc2)sc1C,test_scaffolds
C=CCCCN(C)C(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)NCC(F)(F)F,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)NC1CC1,test_scaffolds
O=C(Nc1cccnc1)N1CCCCCC1c1ccco1,test_scaffolds
CC1CC(c2ccc(F)cc2)CN1C(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
CC1CCCN(C(=O)C2CCN(C(=O)OC(C)(C)C)C2)C1,test_scaffolds
CC(C)NC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CC1CCN(C(=O)C2CCN(C(=O)OC(C)(C)C)C2)CC1,test_scaffolds
C#CCNC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
COc1ccccc1-c1nn(C)cc1C(=O)N(C)Cc1ccc(C)o1,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)NCC(=O)NC(C)(C)C,test_scaffolds
O=C(CNc1ccc(NC(=O)C2CC2)cc1)NCC(=O)N1CCCC1,test_scaffolds
O=C(Nc1ccc(NCc2nc(C3CC3)no2)cc1)C1CC1,test_scaffolds
CC(NC(=O)C1CC1c1c(F)cccc1Cl)c1ccncc1,test_scaffolds
CCOCCCNC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
Cc1cccc(OC(F)F)c1NCC(=O)NCc1ccco1,test_scaffolds
N#Cc1cc(NCc2nc(-c3cccs3)no2)ccc1F,test_scaffolds
O=C(NCc1nnc2ccccn12)C1Cc2cc(F)ccc2O1,test_scaffolds
N#Cc1cc(NCC(=O)NCc2ccco2)ccc1F,test_scaffolds
CC(NC(=O)CNc1ccc(F)c(C#N)c1)c1ccco1,test_scaffolds
O=C(C1CC=CC1)N1CCC(c2nnc3ccccn23)CC1,test_scaffolds
Cc1ccccc1C1CC1C(=O)N(C)CC(=O)N1CCOCC1,test_scaffolds
O=C(C1Cc2cc(F)ccc2O1)N1CCN(Cc2ccncc2)CC1,test_scaffolds
O=C(C1CC=CC1)N1CCC(C(=O)N2CCCCCC2)CC1,test_scaffolds
COc1ccccc1-c1nn(C)cc1C(=O)N1CCC1,test_scaffolds
O=C(Nc1ccncc1)C1CC1c1c(F)cccc1Cl,test_scaffolds
Cc1noc(CCCC(=O)Nc2cccc(-n3cnnc3)c2)n1,test_scaffolds
COc1cccc(OCC(=O)Nc2cccc(-n3cnnc3)c2)c1,test_scaffolds
Cc1ccsc1CNC(=O)CN1CCN(C(=O)N(C)C)CC1,test_scaffolds
CCc1ccc(CNC(=O)CN2CCN(C(=O)N(C)C)CC2)s1,test_scaffolds
COCC(C)NC(=O)C1CCN(c2ccc3cccc(O)c3n2)CC1,test_scaffolds
Cc1ccccc1CNC(=O)C(C)NC(=O)c1n[nH]c2ccccc12,test_scaffolds
CC(NC(=O)c1n[nH]c2ccccc12)C(=O)NCC(=O)NC1CC1,test_scaffolds
CC1(C)CN(CC(=O)N2CCC3(CC2)OCCO3)CCO1,test_scaffolds
Cc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCO4)cs2)[nH]n1,test_scaffolds
CCOCCC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
C=CCCCN(C)C(=O)NCc1cccc2cccnc12,test_scaffolds
COCCC(C)NC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
Cc1noc(CCNC(=O)N(C)C(C)Cc2ccc(Cl)cc2)n1,test_scaffolds
CC1CC1NC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)C1Cc2cc(F)ccc2O1,test_scaffolds
CN(CCNC(=O)C1Cc2cc(F)ccc2O1)c1ccccc1,test_scaffolds
CCn1cc(C(=O)NCCCc2nc3ccccc3[nH]2)c(C(C)C)n1,test_scaffolds
O=C(C1CC=CC1)N1CCCC1Cc1ccccc1,test_scaffolds
O=C(Nc1ccc(N2CCCC2)nc1)C1CC=CC1,test_scaffolds
CC(C)c1ccc(C2CC2C(=O)N(C)Cc2ccncc2)cc1,test_scaffolds
CCn1cc(C(=O)Nn2cnc3ccccc32)c(C(C)C)n1,test_scaffolds
O=C(Nn1cnc2ccccc21)C1Cc2cc(F)ccc2O1,test_scaffolds
CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C1CC=CC1,test_scaffolds
O=C(C1CC=CC1)N(Cc1ccco1)Cc1ccco1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)N2CCCC(O)C2)C1,test_scaffolds
CSc1ccc(OC(C)C(=O)N2CCCC(O)C2)cc1,test_scaffolds
CSc1ccc(OC(C)C(=O)N2CCC(O)CC2)cc1,test_scaffolds
O=C(NCc1ccnc(-n2cccn2)c1)C1CC=CC1,test_scaffolds
Cc1cc(CN(C)C(=O)C2CC2c2ccccc2C)no1,test_scaffolds
O=C(C1Cc2cc(F)ccc2O1)N1CCCC1c1ccc[nH]1,test_scaffolds
CCn1cc(C(=O)NCc2ncc(-c3ccccc3)o2)c(C(C)C)n1,test_scaffolds
CS(=O)(=O)NC1CCCN(C(=O)C2CC=CC2)C1,test_scaffolds
COc1ccccc1-c1nn(C)cc1C(=O)NC(C)c1ccc(C)o1,test_scaffolds
Cc1ccc(C(C)NC(=O)C2Cc3cc(F)ccc3O2)o1,test_scaffolds
CC(CNC(=O)C1CC=CC1)N(C)c1ccccc1,test_scaffolds
CC(CNC(=O)C1Cc2cc(F)ccc2O1)N(C)c1ccccc1,test_scaffolds
Cc1ccccc1C1CC1C(=O)NCc1cnn(Cc2ccccc2)c1,test_scaffolds
Cc1ccc(-c2nnco2)cc1NC(=O)C1CC=CC1,test_scaffolds
Cc1ccccc1C1CC1C(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)C1CC1c1c(F)cccc1Cl,test_scaffolds
CSc1ccc(OC(C)C(=O)N2CCC(CC(N)=O)CC2)cc1,test_scaffolds
CSc1ccc(OC(C)C(=O)N2CC(C(N)=O)CCC2C)cc1,test_scaffolds
CC(C)N(Cc1cccnc1)C(=O)C1Cc2cc(F)ccc2O1,test_scaffolds
N#Cc1c(F)cccc1NC(=O)C1Cc2cc(F)ccc2O1,test_scaffolds
Cc1ccccc1C1CC1C(=O)NCc1nc(C)c(C)o1,test_scaffolds
O=C(COCC1CCCO1)NCC(O)c1ccc(Cl)cc1,test_scaffolds
Cn1cc(CNC(=O)Cc2ccc(S(=O)(=O)C(F)F)cc2)cn1,test_scaffolds
COC(=O)C1CCCCN1C(=O)c1[nH]ncc1Br,test_scaffolds
NC(=O)C(CNC(=O)C1CC=CC1)Cc1ccc(F)cc1,test_scaffolds
Cc1cnc(C(=O)NCCNc2nnnn2-c2ccccc2)cn1,test_scaffolds
O=C(CC1C=CCC1)NCCNc1nnnn1-c1ccccc1,test_scaffolds
CCCCNC(=O)C1CCC(C)N(C(=O)C2CC=CC2)C1,test_scaffolds
CC1CN(CC2CCCN2C(=O)C2CC=CC2)CC(C)O1,test_scaffolds
O=C(NCCNc1nnnn1-c1ccccc1)C1CCCCCC1,test_scaffolds
Cc1ccccc1-c1csc(NC(=O)Cn2ccc(=O)[nH]c2=O)n1,test_scaffolds
Cc1ccccc1C1CC1C(=O)NC1CCN(C(=O)CC(C)C)CC1,test_scaffolds
N#CCCN(Cc1cccnc1)C(=O)C1Cc2cc(F)ccc2O1,test_scaffolds
N#CCCN(Cc1cccnc1)C(=O)c1[nH]ncc1Br,test_scaffolds
Cc1oc(C)c(C(=O)Nc2nc(-c3ccccc3)ns2)c1C,test_scaffolds
CN(C)C(=O)C1CCCN(C(=O)C2CC=CC2)C1,test_scaffolds
CC(C)c1cc(NC(=O)c2ccccc2SCC2CCCO2)[nH]n1,test_scaffolds
CCCN(C)C(=O)C1CCN(c2ccc3cccc(O)c3n2)CC1,test_scaffolds
CCNC(=O)C1CCCN(C(=O)C2CC=CC2)C1,test_scaffolds
Cc1ccccc1C1CC1C(=O)NCCN1CCCS1(=O)=O,test_scaffolds
CC(NC(=O)c1n[nH]c2ccccc12)C(=O)N1CCC2CCCCC21,test_scaffolds
Cc1ccc(CCCC(=O)N2CCN(C(=O)N(C)C)CC2)cc1,test_scaffolds
O=C(Nc1cccc(Cl)c1)N1CCCN(C(=O)C2CC=CC2)CC1,test_scaffolds
COc1ccc(C(O)CNC(=O)c2cn3cccnc3n2)cc1,test_scaffolds
CN(CC1CCCO1)C(=O)CNC(=O)c1ccc(Cl)cc1Cl,test_scaffolds
Cc1cccc(C(=O)NCC(=O)N(C)CC2CCCO2)c1,test_scaffolds
CN(CC1CCCO1)C(=O)CNC(=O)c1cccc(Cl)c1,test_scaffolds
CN(CC1CCCO1)C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1cc(C)n(-c2ccc(Cl)c(C(=O)N(C)CC3CCCO3)n2)n1,test_scaffolds
CN(CC1CCCO1)C(=O)CNC(=O)c1ccc(F)cc1F,test_scaffolds
CN(CC1CCCO1)C(=O)C1CCN(c2ccc3nncn3n2)CC1,test_scaffolds
CN(CC1CCCO1)C(=O)c1ccc(Cn2ccnc2)cc1,test_scaffolds
CN(CC1CCCO1)C(=O)CNC(=O)c1ccc(F)c(F)c1,test_scaffolds
Cc1cc(C)cc(N2CCC(C(=O)N(C)CC3CCCO3)C2=O)c1,test_scaffolds
CN(CC1CCCO1)C(=O)CNC(=O)c1cc(F)cc(F)c1,test_scaffolds
CN(CC1CCCO1)C(=O)CN(C)c1ccccc1,test_scaffolds
COCc1nc(C(=O)N(C)CC2CCCO2)cs1,test_scaffolds
CN(CC1CCCO1)C(=O)Cc1csc(Cc2ccc(F)cc2)n1,test_scaffolds
CCN(C(=O)CN1CCN(C(=O)c2ccc(C)cc2)CC1)C1CC1,test_scaffolds
Cc1ccc(CCC(=O)NCC(=O)N(C)CC2CCCO2)cc1,test_scaffolds
CN(CC1CCCO1)C(=O)CNC(=O)c1ccc(C#N)cc1,test_scaffolds
CC1CC(N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)C(=O)O1,test_scaffolds
Cc1cc(C(=O)N2CCC(Nc3ccccc3)C2)c(C)n1C(C)C,test_scaffolds
Cc1ccc(C(=O)Nc2nc(-c3ccccc3C)cs2)c(=O)[nH]1,test_scaffolds
COc1ccc2c(=O)c(C(=O)N3CCOC(C)(C)C3)c[nH]c2c1,test_scaffolds
CC1(C)CN(C(=O)C2CCN(CC(F)(F)F)CC2)CCO1,test_scaffolds
CC1(C)CN(C(=O)COc2ccc(Cl)c3cccnc23)CCO1,test_scaffolds
CC(NC(=O)c1ccoc1)C(=O)N1CCOC(C)(C)C1,test_scaffolds
CCCc1c(C(=O)N2CCOC(C)(C)C2)[nH]c(C)c1C(C)=O,test_scaffolds
CC1(C)CN(C(=O)CCCOc2ccc(Cl)cc2)CCO1,test_scaffolds
CCc1c(C(=O)N2CCOC(C)(C)C2)[nH]c(C)c1C(C)=O,test_scaffolds
Brc1ccc2c(c1)N(CC1CC1)CCN2,test_scaffolds
Cc1nn(C(F)F)c(C)c1CC(=O)N1CCC(Nc2ccccc2)C1,test_scaffolds
CCn1c(C)cc(C(=O)N2CCC(Nc3ccccc3)C2)c1C,test_scaffolds
O=C(c1ccc2nncn2c1)N1CCC(Nc2ccccc2)C1,test_scaffolds
COC(=O)C1CC1C(=O)N1CCC(Nc2ccccc2)C1,test_scaffolds
CC(NC(=O)NC(Cc1ccccc1)C1CC1)c1nncn1C,test_scaffolds
Cc1nc2ccc(N)cc2n(CC(=O)c2ccccc2)c1=O,test_scaffolds
Nc1ccc2c(c1)N(CCN1CCOCC1)C(=O)CS2,test_scaffolds
CC1(C)Cc2ccc(N)cc2N(Cc2ccccc2)C1=O,test_scaffolds
Cc1ccc(CN2C(=O)C(C)(C)Cc3ccc(N)cc32)cc1,test_scaffolds
CC1(C)Cc2ccc(N)cc2N(Cc2ccc(F)cc2)C1=O,test_scaffolds
CC1(C)Cc2ccc(N)cc2N(Cc2ccccc2F)C1=O,test_scaffolds
Cc1ccccc1CN1C(=O)C(C)(C)Cc2ccc(N)cc21,test_scaffolds
CC1(C)Cc2ccc(N)cc2N(Cc2cccc(F)c2)C1=O,test_scaffolds
COc1ccc(OCCNc2ncc(N)cc2OC)cc1,test_scaffolds
COc1cc(N)cnc1NCCN1CCOCC1,test_scaffolds
CCOc1cc(N)cnc1NCCN1CCOCC1,test_scaffolds
COc1cc(N)cnc1NCCc1c[nH]c2ccccc12,test_scaffolds
CCOc1cc(N)cnc1NCCc1c[nH]c2ccccc12,test_scaffolds
COc1cc(N)cn2cc(-c3ccc4c(c3)OCO4)nc12,test_scaffolds
COc1cc(N)cn2cc(-c3ccc4c(c3)CCC4)nc12,test_scaffolds
NC(=O)CC1CCCCN1C(=O)c1[nH]ncc1Br,test_scaffolds
Cc1ccc(C(=O)NCc2cscn2)cc1NC(=O)NC(C)(C)C,test_scaffolds
CCCCNC(=O)C1CCCN(C(=O)C2CC=CC2)C1,test_scaffolds
N#CCCN(Cc1ccco1)C(=O)C1Cc2cc(F)ccc2O1,test_scaffolds
CCn1cc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)c(C(C)C)n1,test_scaffolds
COc1ccccc1CC(=O)N1CCC(NC(=O)C2CC=CC2)CC1,test_scaffolds
CCC(C(=O)N1CCC(NC(=O)C2CC=CC2)CC1)c1ccccc1,test_scaffolds
Cc1ccccc1C1CC1C(=O)NCCC(=O)Nc1ccncc1,test_scaffolds
O=C(C1CC=CC1)N1CCOC(c2ccccc2Br)C1,test_scaffolds
Cc1ccc(OCCCNC(=O)C2CC=CC2)cc1,test_scaffolds
NC(=O)NCC1CCCCN1C(=O)c1[nH]ncc1Br,test_scaffolds
O=C(NCCC(=O)N1CCN(c2ncccn2)CC1)C1CC=CC1,test_scaffolds
CC(C)c1n[nH]c(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)n1,test_scaffolds
NC(=O)CCC1CCCN(C(=O)C2CC=CC2)C1,test_scaffolds
CC(=O)NCCNC(=O)NC(Cc1ccccc1)C1CC1,test_scaffolds
O=C(C1CC=CC1)N1CCOC(c2ccc(F)c(Cl)c2)C1,test_scaffolds
O=C(C1CC=CC1)N1CCOC(c2ccccc2F)C1,test_scaffolds
O=C(C1CC=CC1)N1CCOC(c2ccc(F)c(F)c2)C1,test_scaffolds
Cc1nc(C(NC(=O)C2CC2c2ccccc2C)c2ccccc2)n[nH]1,test_scaffolds
CCNC(=O)CNC(=O)NC(Cc1ccccc1)C1CC1,test_scaffolds
Cc1ccccc1C1CC1C(=O)Nc1c(C(N)=O)n[nH]c1C,test_scaffolds
Cc1[nH]nc(C(N)=O)c1NC(=O)C1CC1c1ccc(C(C)C)cc1,test_scaffolds
COc1ccccc1C1CCCN1C(=O)C1Cc2cc(F)ccc2O1,test_scaffolds
COC1CCCN(C(=O)C(C)NC(=O)c2n[nH]c3ccccc23)C1,test_scaffolds
N#CC1(C(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)CCC1,test_scaffolds
CN1CCN(C(=O)C2CCCN(C(=O)c3ccncc3)C2)CC1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)NCCOc3cccc(F)c3)c2n1,test_scaffolds
Cc1ccc(N(CCC#N)C(=O)C2Cc3cc(F)ccc3O2)cc1C,test_scaffolds
Cc1cccc(CN(Cc2ccccn2)C(=O)C2CC=CC2)c1,test_scaffolds
O=C(Nc1cc(-c2cccs2)n[nH]1)c1cccc(-n2cccn2)n1,test_scaffolds
O=C(NCCCOc1cccc2cccnc12)C1CC=CC1,test_scaffolds
O=C(C1CC=CC1)N1CCOC(c2ccccc2Cl)C1,test_scaffolds
CN(CC1CCN(C(=O)C2CC=CC2)CC1)C(=O)OC(C)(C)C,test_scaffolds
COC(=O)C(CNC(=O)C1CC=CC1)Cc1ccc(O)cc1,test_scaffolds
CCN(CC)c1ccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)cc1,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)c3ccc(O)c(Cl)c3)ccc21,test_scaffolds
Cc1ccccc1C1CC1C(=O)NC1CCN(C(N)=O)CC1,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)c3c(O)cc(F)cc3F)ccc21,test_scaffolds
Cc1cc(C(=O)Nc2nnc(-c3ccsc3)s2)c(C)n1C(C)C,test_scaffolds
CC1CN(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21,test_scaffolds
Cc1nnc(SCC(=O)N(C2CCCC2)C2CC2)n1CC(N)=O,test_scaffolds
Cc1nnc(SC2CCCCC2)n1CC(N)=O,test_scaffolds
COC(=O)C(CNC(=O)C1CC=CC1)Cc1ccccc1C,test_scaffolds
CN(CC1CCCO1)C(=O)NCCCn1ccc2ccccc21,test_scaffolds
Cc1cnccc1NC(=O)C1CC1c1ccccc1C,test_scaffolds
Cc1ccccc1CC(C)(C)NC(=O)NCC(C)(C)N1CCOCC1,test_scaffolds
CC(C(=O)N1CCOCC1)N1CCN(C(=O)C2CC=CC2)CC1,test_scaffolds
CCS(=O)(=O)N(C)C1CCN(C(=O)C2CC=CC2)CC1,test_scaffolds
Cc1ccccc1CC(C)(C)NC(=O)NCCNC(=O)C1CC1,test_scaffolds
CC(C#N)(CCc1ccccc1)NC(=O)C1CC=CC1,test_scaffolds
O=C(C1CC(=O)N(C2CC2)C1)N1CCc2ccc(O)cc2C1,test_scaffolds
CNC(=O)C1CCCN(C(=O)C(C)Oc2ccc(SC)cc2)C1,test_scaffolds
COc1ccc(C(NC(=O)N(C)CC2CCCO2)C2CC2)cc1,test_scaffolds
CN(CC1CCCO1)C(=O)NC(c1ccccc1)C1CC1,test_scaffolds
CN(CC1CCCO1)C(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CN(CC1CCCO1)C(=O)NCCc1cnn(-c2ccccc2)c1,test_scaffolds
Cn1c(CCNC(=O)C2CC=CC2)nc2ccccc21,test_scaffolds
CC(C)C(CNC(=O)N(C)CC1CCCO1)N1CCOCC1,test_scaffolds
CC(C)CC(CNC(=O)N(C)CC1CCCO1)N1CCOCC1,test_scaffolds
Cc1ccccc1CC(C)(C)NC(=O)Nc1ccc(F)c(C(N)=O)c1,test_scaffolds
COCC1CCN(C(=O)C2CCN(C(=O)OC(C)(C)C)C2)CC1,test_scaffolds
COCC1CCN(C(=O)C(C)Oc2ccc(SC)cc2)CC1,test_scaffolds
Cc1ccccc1CC(C)(C)NC(=O)Nc1ccccc1CC(N)=O,test_scaffolds
Cc1nccn1Cc1cccc(CNC(=O)N(C)CC2CCCO2)c1,test_scaffolds
CN(CC1CCCO1)C(=O)NCCCC1CCCC1,test_scaffolds
CCn1cc(C(=O)NC(C)C(=O)N2CCCCC2C)c(C(C)C)n1,test_scaffolds
COCC1CCCN(C(=O)C(C)Oc2ccc(SC)cc2)C1,test_scaffolds
CCOCC1CCN(C(=O)C2CCN(C(=O)OC(C)(C)C)C2)CC1,test_scaffolds
CC(CNC(=O)N(C)CC1CCCO1)N1CCc2ccccc21,test_scaffolds
COC(=O)c1cc(CNC(=O)N(C)CC2CCCO2)oc1C,test_scaffolds
COc1cc(N)cn2cc(-c3ccc4c(c3)CC(=O)N4)nc12,test_scaffolds
CCOc1cc(N)cn2cc(-c3ccc4c(c3)OCO4)nc12,test_scaffolds
CCOc1cc(N)cn2cc(-c3ccc4c(c3)CCC4)nc12,test_scaffolds
COc1cc(NC(=O)C2CC=CC2)ccc1NC(=O)C1CC=CC1,test_scaffolds
COc1cccn2c(C#N)c(-c3ccc4c(c3)OCO4)nc12,test_scaffolds
COc1cccn2c(C#N)c(-c3ccc4c(c3)CCC4)nc12,test_scaffolds
COCCN1CC(CNC(=O)c2oc3ccc(C)cc3c2C)CC1=O,test_scaffolds
CSc1ccc(OC(C)C(=O)Nc2n[nH]c3c2c(C)nn3C)cc1,test_scaffolds
Cc1ccccc1C1CC1C(=O)N1CCN(C(C)c2cccnc2)CC1,test_scaffolds
CN(CC1CCCO1)C(=O)NCCN1CCN(c2ncccn2)CC1,test_scaffolds
Nc1c(-c2cccnc2)noc1C(=O)NCc1cccnc1,test_scaffolds
O=C(NCCc1cccc(O)c1)C1(c2ccccc2F)CC1,test_scaffolds
N#Cc1noc(C(=O)NCCC2=CCCCC2)c1N,test_scaffolds
N#Cc1noc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1N,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)c1cccc(Oc2cnccn2)c1,test_scaffolds
CCC1COCCN1C(=O)c1[nH]ncc1Br,test_scaffolds
Cc1nccn1Cc1cccc(NC(=O)c2ccc(Cl)cn2)c1,test_scaffolds
CCOC(=O)c1noc(C(=O)NCCC2=CCCCC2)c1N,test_scaffolds
CCOC(=O)c1noc(C(=O)NCc2cccnc2)c1N,test_scaffolds
CS(=O)(=O)c1noc(C(=O)NCc2cccnc2)c1N,test_scaffolds
CC(C)(NC(=O)c1[nH]ncc1Br)c1nccs1,test_scaffolds
CCS(=O)(=O)c1noc(C(=O)NC2CC2)c1N,test_scaffolds
Cc1csc(C(C)(C)NC(=O)c2[nH]ncc2Br)n1,test_scaffolds
CCS(=O)(=O)c1noc(C(=O)NCc2cccnc2)c1N,test_scaffolds
CC(C)S(=O)(=O)c1noc(C(=O)NC2CC2)c1N,test_scaffolds
CCCS(=O)(=O)c1noc(C(=O)NC2CC2)c1N,test_scaffolds
COC(=O)c1noc(C(=O)NCCC2=CCCCC2)c1N,test_scaffolds
COC(=O)c1noc(C(=O)NCc2cccnc2)c1N,test_scaffolds
CCCCS(=O)(=O)c1noc(C(=O)NC2CC2)c1N,test_scaffolds
Nc1c(S(=O)(=O)c2ccccc2)noc1C(=O)NC1CC1,test_scaffolds
Cc1ncc(C(=O)N2CCN(c3ncccn3)CC2)c(N)n1,test_scaffolds
Cc1ncc(C(=O)N2CCc3ccccc3C2)c(N)n1,test_scaffolds
COC(=O)CN1Cc2ccc(Br)cc2C1,test_scaffolds
CCCOC(=O)CN1Cc2ccc(Br)cc2C1,test_scaffolds
CC(C)OC(=O)CN1Cc2ccc(Br)cc2C1,test_scaffolds
COC(=O)C(C)N1Cc2ccc(Br)cc2C1,test_scaffolds
CCC(C(=O)OC)N1Cc2ccc(Br)cc2C1,test_scaffolds
CCOC(=O)CN1Cc2ccc(Br)cc2C1,test_scaffolds
CCc1ncc(C(=O)N2CCc3ccccc3C2)c(N)n1,test_scaffolds
CC(=O)C(C)N1Cc2ccc(Br)cc2C1,test_scaffolds
CC(C)c1ncc(C(=O)N2CCc3ccccc3C2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)N2CCc3ccccc3C2)c(N)n1,test_scaffolds
CC1CCCCN1C(=O)c1cnc(C2CCCCC2)nc1N,test_scaffolds
CC1CCCN(C(=O)c2cnc(C3CCCCC3)nc2N)C1,test_scaffolds
CC1CCN(C(=O)c2cnc(C3CCCCC3)nc2N)CC1,test_scaffolds
Nc1nc(C2CCCCC2)ncc1C(=O)N1CCCCC1,test_scaffolds
CC(C)(C)c1ncc(C(=O)N2CCc3ccccc3C2)c(N)n1,test_scaffolds
COCc1ncc(C(=O)N2CCc3ccccc3C2)c(N)n1,test_scaffolds
CC(C)Cc1ncc(C(=O)N2CCc3ccccc3C2)c(N)n1,test_scaffolds
Cc1cccc(OCCn2c(=O)ccc3cc(N)ccc32)c1,test_scaffolds
Cc1ccc(OCCn2c(=O)ccc3cc(N)ccc32)cc1,test_scaffolds
CN(C(=O)c1cnc(-c2ccccc2)nc1N)C1CCCCC1,test_scaffolds
Nc1cccc(OCCn2c(=O)ccc3cc(N)ccc32)c1,test_scaffolds
Nc1nc(-c2ccccn2)ncc1C(=O)N1CCCCCC1,test_scaffolds
CC1Cc2ccccc2N1CCNC(=O)N(C)CC1CCCO1,test_scaffolds
Nc1nc(-c2cccnc2)ncc1C(=O)N1CCCC1,test_scaffolds
Cc1ccc2c(ccc(=O)n2CCOc2cccc(N)c2)c1,test_scaffolds
CN(C)c1ncc(C(=O)N2CCc3ccccc3C2)c(N)n1,test_scaffolds
CC1CCCCN1C(=O)c1cnc(N2CCCCC2)nc1N,test_scaffolds
CC1CCCN(C(=O)c2cnc(N3CCCCC3)nc2N)C1,test_scaffolds
CC1CCN(C(=O)c2cnc(N3CCCCC3)nc2N)CC1,test_scaffolds
Nc1nc(N2CCCCC2)ncc1C(=O)N1CCCCC1,test_scaffolds
CC1CCCCN1c1ncc(C(=O)N2CCCCC2)c(N)n1,test_scaffolds
CC1CCCN(c2ncc(C(=O)N3CCCCC3)c(N)n2)C1,test_scaffolds
Nc1cccc(OCCn2c(=O)ccc3cc(F)ccc32)c1,test_scaffolds
CC1CCN(c2ncc(C(=O)N3CCCCC3)c(N)n2)CC1,test_scaffolds
CC1CCCCN1C(=O)c1cc(=O)c2cc(N)ccc2o1,test_scaffolds
Nc1cccc(OCCn2c(=O)ccc3cccc(F)c32)c1,test_scaffolds
CC1CC(C)CN(C(=O)c2cc(=O)c3cc(N)ccc3o2)C1,test_scaffolds
CCC1CCCCN1C(=O)c1cc(=O)c2cc(N)ccc2o1,test_scaffolds
CC1CCCN(C(=O)c2cc(=O)c3cc(N)ccc3o2)C1,test_scaffolds
CC1CCCC(C)N1C(=O)c1cc(=O)c2cc(N)ccc2o1,test_scaffolds
CC1CCN(C(=O)c2cc(=O)c3cc(N)ccc3o2)CC1,test_scaffolds
Nc1ccc2oc(C(=O)N3CCCCC3)cc(=O)c2c1,test_scaffolds
Cc1cc(N)c2oc(C(=O)N3CCCCC3C)cc(=O)c2c1,test_scaffolds
Cc1cc(N)c2oc(C(=O)N3CCCC(C)C3)cc(=O)c2c1,test_scaffolds
Cc1cc(N)c2oc(C(=O)N3CCC(C)CC3)cc(=O)c2c1,test_scaffolds
Cc1cc(N)c2oc(C(=O)N3CCCCC3)cc(=O)c2c1,test_scaffolds
CCc1cc(N)c2oc(C(=O)N3CCCCC3)cc(=O)c2c1,test_scaffolds
CC1CCCCN1C(=O)c1cc(=O)c2cc(F)cc(N)c2o1,test_scaffolds
CC1CCCN(C(=O)c2cc(=O)c3cc(F)cc(N)c3o2)C1,test_scaffolds
CC1CCN(C(=O)c2cc(=O)c3cc(F)cc(N)c3o2)CC1,test_scaffolds
Nc1cc(F)cc2c(=O)cc(C(=O)N3CCCCC3)oc12,test_scaffolds
Nc1cc(Cl)cc2c(=O)cc(C(=O)N3CCCCC3)oc12,test_scaffolds
Cc1cccc2ccc(=O)n(CCOc3cccc(N)c3)c12,test_scaffolds
Cc1c(N)cc2c(=O)cc(C(=O)N3CCCCC3)oc2c1C,test_scaffolds
Cc1cc(N)cc2c(=O)cc(C(=O)N3CCCCC3C)oc12,test_scaffolds
Cc1cc(N)cc2c(=O)cc(C(=O)N3CCCC(C)C3)oc12,test_scaffolds
Cc1cc(N)cc2c(=O)cc(C(=O)N3CCC(C)CC3)oc12,test_scaffolds
Cc1cc(N)cc2c(=O)cc(C(=O)N3CCCCC3)oc12,test_scaffolds
CCc1cc(N)cc2c(=O)cc(C(=O)N3CCCCC3)oc12,test_scaffolds
Nc1cc(Cl)c2oc(C(=O)N3CCCCC3)cc(=O)c2c1,test_scaffolds
CC1CCCCN1C(=O)Cc1noc2ccc(N)cc12,test_scaffolds
CC1CC(C)CN(C(=O)Cc2noc3ccc(N)cc23)C1,test_scaffolds
CCC1CCCCN1C(=O)Cc1noc2ccc(N)cc12,test_scaffolds
CC1CCCN(C(=O)Cc2noc3ccc(N)cc23)C1,test_scaffolds
CC1CCCC(C)N1C(=O)Cc1noc2ccc(N)cc12,test_scaffolds
Nc1ccc2onc(CC(=O)N3CCCCC3CCO)c2c1,test_scaffolds
CC1CCN(C(=O)Cc2noc3ccc(N)cc23)CC1,test_scaffolds
Nc1ccc2onc(CC(=O)N3CCCCC3)c2c1,test_scaffolds
NC(=O)C1CCN(C(=O)Cc2noc3ccc(N)cc23)CC1,test_scaffolds
Cc1cc(N)c2onc(CC(=O)N3CCCCC3C)c2c1,test_scaffolds
Cc1cc(N)c2onc(CC(=O)N3CC(C)CC(C)C3)c2c1,test_scaffolds
CCC1CCCCN1C(=O)Cc1noc2c(N)cc(C)cc12,test_scaffolds
Cc1cc(N)c2onc(CC(=O)N3CCCC(C)C3)c2c1,test_scaffolds
Cc1cc(N)c2onc(CC(=O)N3C(C)CCCC3C)c2c1,test_scaffolds
Cc1cc(N)c2onc(CC(=O)N3CCC(C)CC3)c2c1,test_scaffolds
Cc1cc(N)c2onc(CC(=O)N3CCCCC3)c2c1,test_scaffolds
CCc1cc(N)c2onc(CC(=O)N3CCCCC3C)c2c1,test_scaffolds
CCc1cc(N)c2onc(CC(=O)N3CCCC(C)C3)c2c1,test_scaffolds
CCc1cc(N)c2onc(CC(=O)N3CCC(C)CC3)c2c1,test_scaffolds
CCc1cc(N)c2onc(CC(=O)N3CCCCC3)c2c1,test_scaffolds
CC(C)c1cc(N)c2onc(CC(=O)N3CCCCC3)c2c1,test_scaffolds
CC1CCCCN1C(=O)Cc1noc2c(N)cc(F)cc12,test_scaffolds
CC1CC(C)CN(C(=O)Cc2noc3c(N)cc(F)cc23)C1,test_scaffolds
CCC1CCCCN1C(=O)Cc1noc2c(N)cc(F)cc12,test_scaffolds
CC1CCCN(C(=O)Cc2noc3c(N)cc(F)cc23)C1,test_scaffolds
CC1CCCC(C)N1C(=O)Cc1noc2c(N)cc(F)cc12,test_scaffolds
CC1CCN(C(=O)Cc2noc3c(N)cc(F)cc23)CC1,test_scaffolds
Nc1cc(F)cc2c(CC(=O)N3CCCCC3)noc12,test_scaffolds
CC1CCCCN1C(=O)Cc1noc2c(N)cc(Cl)cc12,test_scaffolds
CC1CCCN(C(=O)Cc2noc3c(N)cc(Cl)cc23)C1,test_scaffolds
CC1CCN(C(=O)Cc2noc3c(N)cc(Cl)cc23)CC1,test_scaffolds
Nc1cc(Cl)cc2c(CC(=O)N3CCCCC3)noc12,test_scaffolds
Cc1c(N)cc2c(CC(=O)N3CCCCC3C)noc2c1C,test_scaffolds
Cc1c(N)cc2c(CC(=O)N3CCCC(C)C3)noc2c1C,test_scaffolds
Cc1c(N)cc2c(CC(=O)N3CCC(C)CC3)noc2c1C,test_scaffolds
Cc1c(N)cc2c(CC(=O)N3CCCCC3)noc2c1C,test_scaffolds
Cc1cc(N)cc2c(CC(=O)N3CCCCC3C)noc12,test_scaffolds
Cc1cc(N)cc2c(CC(=O)N3CC(C)CC(C)C3)noc12,test_scaffolds
Cc1ccccc1Cn1cc(CO)c2ccccc21,test_scaffolds
CCC1CCCCN1C(=O)Cc1noc2c(C)cc(N)cc12,test_scaffolds
Cc1cc(N)cc2c(CC(=O)N3CCCC(C)C3)noc12,test_scaffolds
Cc1cc(N)cc2c(CC(=O)N3C(C)CCCC3C)noc12,test_scaffolds
Cc1cc(N)cc2c(CC(=O)N3CCC(C)CC3)noc12,test_scaffolds
Cc1cc(N)cc2c(CC(=O)N3CCCCC3)noc12,test_scaffolds
CC(c1ccccc1)n1cc(CO)c2ccccc21,test_scaffolds
CCc1cc(N)cc2c(CC(=O)N3CCCCC3C)noc12,test_scaffolds
CCc1cc(N)cc2c(CC(=O)N3CCCC(C)C3)noc12,test_scaffolds
Cn1c(CCNC(=O)c2[nH]ncc2Br)nc2ccccc21,test_scaffolds
CCc1cc(N)cc2c(CC(=O)N3CCC(C)CC3)noc12,test_scaffolds
CCc1cc(N)cc2c(CC(=O)N3CCCCC3)noc12,test_scaffolds
CC(C)c1cc(N)cc2c(CC(=O)N3CCCCC3)noc12,test_scaffolds
N#Cc1ccc(Cn2cc(CO)c3ccccc32)cc1,test_scaffolds
CC1CCCCN1C(=O)Cc1noc2c(Cl)cc(N)cc12,test_scaffolds
CC1CCCN(C(=O)Cc2noc3c(Cl)cc(N)cc23)C1,test_scaffolds
CC1CCN(C(=O)Cc2noc3c(Cl)cc(N)cc23)CC1,test_scaffolds
Nc1cc(Cl)c2onc(CC(=O)N3CCCCC3)c2c1,test_scaffolds
N#Cc1cccc(Cn2cc(CO)c3ccccc32)c1,test_scaffolds
C#CCOc1ccc(CN2CCN(C(C)=O)CC2)cc1OC,test_scaffolds
CC1Cc2ccccc2C1NC(=O)Cc1cccc(O)c1,test_scaffolds
C=CCN(CC=C)C(=O)c1cc2c(nc1N)CCCC2,test_scaffolds
CCCCN(C)C(=O)c1cc2c(nc1N)CCCC2,test_scaffolds
CCCN(CCC)C(=O)c1cc2c(nc1N)CCCC2,test_scaffolds
COc1cc(CN2CCN(C(C)=O)CC2)ccc1OCC#N,test_scaffolds
COCCN(CCOC)C(=O)c1cc2c(nc1N)CCCC2,test_scaffolds
CCCCN(CC)C(=O)c1cc2c(nc1N)CCCC2,test_scaffolds
Cc1ccc2c(c1)c(CO)cn2CC(=O)N1CCCC1,test_scaffolds
C=CCN(CC=C)C(=O)c1cc2c(nc1N)CCC(C)C2,test_scaffolds
CCCCN(C)C(=O)c1cc2c(nc1N)CCC(C)C2,test_scaffolds
CCCN(CCC)C(=O)c1cc2c(nc1N)CCC(C)C2,test_scaffolds
CCCCN(CC)C(=O)c1cc2c(nc1N)CCC(C)C2,test_scaffolds
CCN(CC)C(=O)c1cc2c(nc1N)CCC(C)C2,test_scaffolds
Cc1ccc2c(c1)c(CO)cn2Cc1ccccc1C#N,test_scaffolds
CN(Cc1ccccc1)C(=O)c1cc2c(nc1N)CCCCC2,test_scaffolds
Cc1ccc2c(c1)c(CO)cn2Cc1ccc(C#N)cc1,test_scaffolds
Cc1ccc2c(c1)c(CO)cn2Cc1cccc(C#N)c1,test_scaffolds
CCCc1nnc2scc(-c3cccc(N)c3)n12,test_scaffolds
CCCCc1nnc2scc(-c3cccc(N)c3)n12,test_scaffolds
CC(C)c1nnc2scc(-c3cccc(N)c3)n12,test_scaffolds
CC(C)(C)c1nnc2scc(-c3cccc(N)c3)n12,test_scaffolds
CCC(CC)c1nnc2scc(-c3cccc(N)c3)n12,test_scaffolds
Nc1nc(-c2cccs2)ccc1C(=O)N1CCCC1,test_scaffolds
COCc1nnc2scc(-c3cccc(N)c3)n12,test_scaffolds
Nc1cccc(-c2csc3nnc(C(F)(F)F)n23)c1,test_scaffolds
C=CCN(CC=C)C(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
CCCCN(C)C(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
CCCc1nnc2scc(-c3ccc(N)cc3)n12,test_scaffolds
CCCCc1nnc2scc(-c3ccc(N)cc3)n12,test_scaffolds
CC(C)c1nnc2scc(-c3ccc(N)cc3)n12,test_scaffolds
CC(C)(C)c1nnc2scc(-c3ccc(N)cc3)n12,test_scaffolds
CCC(CC)c1nnc2scc(-c3ccc(N)cc3)n12,test_scaffolds
CCCN(CCC)C(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
CC(C)Cc1nnc2scc(-c3ccc(N)cc3)n12,test_scaffolds
CCCCN(CC)C(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
CCN(CC)C(=O)c1ccc(-c2cccnc2)nc1N,test_scaffolds
CN(C(=O)c1ccc(-c2ccncc2)nc1N)C1CCCCC1,test_scaffolds
COCc1nnc2scc(-c3ccc(N)cc3)n12,test_scaffolds
Nc1ccc(-c2csc3nnc(C(F)(F)F)n23)cc1,test_scaffolds
COc1ccc2c(c1)c(CO)cn2Cc1ccccc1,test_scaffolds
CC(C)(C)OC(=O)N(Cc1ncccc1F)Cc1ncccc1F,test_scaffolds
CC(C)(C)OC(=O)Nc1c(C(F)(F)F)cnc2[nH]ccc12,test_scaffolds
CN(Cc1ccccc1)C(=O)c1onc(-c2ccccn2)c1N,test_scaffolds
Nc1c(-c2ccncc2)noc1C(=O)N1CCCCCC1,test_scaffolds
CC(=O)N1CCN(Cc2ccc(OCCO)cc2)CC1,test_scaffolds
C#CCOc1ccc(CN2CCN(C(C)=O)CC2)cc1,test_scaffolds
Cc1ccccc1-c1nsc(C(=O)NC2CC2)c1N,test_scaffolds
Cc1cccc(-c2nsc(C(=O)NC3CC3)c2N)c1,test_scaffolds
Nc1c(-c2ccccc2F)nsc1C(=O)NC1CC1,test_scaffolds
Nc1c(-c2cccc(F)c2)nsc1C(=O)NC1CC1,test_scaffolds
Nc1c(-c2ccccc2Cl)nsc1C(=O)NC1CC1,test_scaffolds
Nc1c(-c2cccc(Cl)c2)nsc1C(=O)NC1CC1,test_scaffolds
O=C(Cn1cc(CO)c2cc(F)ccc21)N1CCCC1,test_scaffolds
Nc1c(-c2ccc(Cl)cc2)nsc1C(=O)NC1CC1,test_scaffolds
COc1ccccc1-c1nsc(C(=O)NC2CC2)c1N,test_scaffolds
OCc1cn(Cc2ccccc2)c2ccc(F)cc12,test_scaffolds
OCc1cn(Cc2ccc(F)cc2)c2ccc(F)cc12,test_scaffolds
OCc1cn(Cc2ccccc2F)c2ccc(F)cc12,test_scaffolds
Cc1ccccc1Cn1cc(CO)c2cc(F)ccc21,test_scaffolds
CC(c1ccccc1)n1cc(CO)c2cc(F)ccc21,test_scaffolds
Nc1c(-c2cccnc2)nsc1C(=O)NCc1ccccc1,test_scaffolds
OCc1cn(Cc2cccc(F)c2)c2ccc(F)cc12,test_scaffolds
Cc1cnc(CCNC(=O)c2[nH]ncc2Br)s1,test_scaffolds
CC(=O)N1CCN(Cc2cccc(OCCO)c2)CC1,test_scaffolds
COc1cc(C)cc(C(=O)NC(C)CCN2CCOCC2)c1O,test_scaffolds
Cc1cc(C)c(O)c(C(=O)NC(C)CCN2CCOCC2)c1,test_scaffolds
CC(CCN1CCOCC1)NC(=O)c1ccc(O)c(Cl)c1,test_scaffolds
C#CCOc1cccc(CN2CCN(C(C)=O)CC2)c1,test_scaffolds
CC(CCN1CCOCC1)NC(=O)c1c(O)cc(F)cc1F,test_scaffolds
CC(=O)N1CCN(Cc2cccc(OCC#N)c2)CC1,test_scaffolds
CC(C)NC(=O)c1c(-c2ccccc2)cnnc1N,test_scaffolds
CCCCCCNC(=O)c1c(-c2ccccc2)cnnc1N,test_scaffolds
Nc1nncc(-c2ccccc2)c1C(=O)NCc1ccccn1,test_scaffolds
CC(C)(C)NC(=O)c1c(-c2ccccc2)cnnc1N,test_scaffolds
CCCCNC(=O)c1c(-c2ccccc2)cnnc1N,test_scaffolds
CCOCCCNC(=O)c1c(-c2ccccc2)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2ccccc2)cnnc1N,test_scaffolds
CCC(C)NC(=O)c1c(-c2ccccc2)cnnc1N,test_scaffolds
CCCCCNC(=O)c1c(-c2ccccc2)cnnc1N,test_scaffolds
COCCNC(=O)c1c(-c2ccccc2)cnnc1N,test_scaffolds
CC(C)CNC(=O)c1c(-c2ccccc2)cnnc1N,test_scaffolds
CC(C)CCNC(=O)c1c(-c2ccccc2)cnnc1N,test_scaffolds
Nc1nncc(-c2ccccc2)c1C(=O)NCc1cccnc1,test_scaffolds
COCCCNC(=O)c1c(-c2ccccc2)cnnc1N,test_scaffolds
CCCNC(=O)c1c(-c2ccccc2)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccc(C)cc2)cnnc1N,test_scaffolds
Cc1ccc(-c2cnnc(N)c2C(=O)NC(C)C)cc1,test_scaffolds
Cc1ccc(-c2cnnc(N)c2C(=O)NC(C)(C)C)cc1,test_scaffolds
CCCCNC(=O)c1c(-c2ccc(C)cc2)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2ccc(C)cc2)cnnc1N,test_scaffolds
CCC(C)NC(=O)c1c(-c2ccc(C)cc2)cnnc1N,test_scaffolds
CCCCCNC(=O)c1c(-c2ccc(C)cc2)cnnc1N,test_scaffolds
COCCNC(=O)c1c(-c2ccc(C)cc2)cnnc1N,test_scaffolds
Cc1ccc(-c2cnnc(N)c2C(=O)NCC(C)C)cc1,test_scaffolds
Cc1ccc(-c2cnnc(N)c2C(=O)NCCC(C)C)cc1,test_scaffolds
COCCCNC(=O)c1c(-c2ccc(C)cc2)cnnc1N,test_scaffolds
CCCNC(=O)c1c(-c2ccc(C)cc2)cnnc1N,test_scaffolds
CCc1ccc(-c2cnnc(N)c2C(=O)NC)cc1,test_scaffolds
CCNC(=O)c1c(-c2ccc(CC)cc2)cnnc1N,test_scaffolds
CCc1ccc(-c2cnnc(N)c2C(=O)NC(C)C)cc1,test_scaffolds
CCc1ccc(-c2cnnc(N)c2C(=O)NC(C)(C)C)cc1,test_scaffolds
CCCCNC(=O)c1c(-c2ccc(CC)cc2)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2ccc(CC)cc2)cnnc1N,test_scaffolds
CCc1ccc(-c2cnnc(N)c2C(=O)NC(C)CC)cc1,test_scaffolds
CCc1ccc(-c2cnnc(N)c2C(=O)NCCOC)cc1,test_scaffolds
CCc1ccc(-c2cnnc(N)c2C(=O)NCC(C)C)cc1,test_scaffolds
CCCNC(=O)c1c(-c2ccc(CC)cc2)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2ccc(C(C)C)cc2)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccc(C(C)C)cc2)cnnc1N,test_scaffolds
CC(C)NC(=O)c1c(-c2ccc(C(C)C)cc2)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2ccc(C(C)C)cc2)cnnc1N,test_scaffolds
CC(C)c1ccc(-c2cnnc(N)c2C(N)=O)cc1,test_scaffolds
CCCNC(=O)c1c(-c2ccc(C(C)C)cc2)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2ccc(C)cc2C)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccc(C)cc2C)cnnc1N,test_scaffolds
Cc1ccc(-c2cnnc(N)c2C(=O)NC(C)C)c(C)c1,test_scaffolds
Cc1ccc(-c2cnnc(N)c2C(=O)NC(C)(C)C)c(C)c1,test_scaffolds
CCCCNC(=O)c1c(-c2ccc(C)cc2C)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2ccc(C)cc2C)cnnc1N,test_scaffolds
CCC(C)NC(=O)c1c(-c2ccc(C)cc2C)cnnc1N,test_scaffolds
COCCNC(=O)c1c(-c2ccc(C)cc2C)cnnc1N,test_scaffolds
Cc1ccc(-c2cnnc(N)c2C(=O)NCC(C)C)c(C)c1,test_scaffolds
CCCNC(=O)c1c(-c2ccc(C)cc2C)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2ccc(C)c(C)c2)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccc(C)c(C)c2)cnnc1N,test_scaffolds
Cc1ccc(-c2cnnc(N)c2C(=O)NC(C)C)cc1C,test_scaffolds
Cc1ccc(-c2cnnc(N)c2C(=O)NC(C)(C)C)cc1C,test_scaffolds
CCCCNC(=O)c1c(-c2ccc(C)c(C)c2)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2ccc(C)c(C)c2)cnnc1N,test_scaffolds
CCC(C)NC(=O)c1c(-c2ccc(C)c(C)c2)cnnc1N,test_scaffolds
COCCNC(=O)c1c(-c2ccc(C)c(C)c2)cnnc1N,test_scaffolds
Cc1ccc(-c2cnnc(N)c2C(=O)NCC(C)C)cc1C,test_scaffolds
CCCNC(=O)c1c(-c2ccc(C)c(C)c2)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2cc(C)ccc2C)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2cc(C)ccc2C)cnnc1N,test_scaffolds
Cc1ccc(C)c(-c2cnnc(N)c2C(=O)NC(C)C)c1,test_scaffolds
Cc1ccc(C)c(-c2cnnc(N)c2C(=O)NC(C)(C)C)c1,test_scaffolds
CCCCNC(=O)c1c(-c2cc(C)ccc2C)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2cc(C)ccc2C)cnnc1N,test_scaffolds
CCC(C)NC(=O)c1c(-c2cc(C)ccc2C)cnnc1N,test_scaffolds
COCCNC(=O)c1c(-c2cc(C)ccc2C)cnnc1N,test_scaffolds
Cc1ccc(C)c(-c2cnnc(N)c2C(=O)NCC(C)C)c1,test_scaffolds
CCCNC(=O)c1c(-c2cc(C)ccc2C)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2ccc(Cl)cc2)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccc(Cl)cc2)cnnc1N,test_scaffolds
CC(C)NC(=O)c1c(-c2ccc(Cl)cc2)cnnc1N,test_scaffolds
CC(C)(C)NC(=O)c1c(-c2ccc(Cl)cc2)cnnc1N,test_scaffolds
CCCCNC(=O)c1c(-c2ccc(Cl)cc2)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2ccc(Cl)cc2)cnnc1N,test_scaffolds
CCC(C)NC(=O)c1c(-c2ccc(Cl)cc2)cnnc1N,test_scaffolds
COCCNC(=O)c1c(-c2ccc(Cl)cc2)cnnc1N,test_scaffolds
CC(C)CNC(=O)c1c(-c2ccc(Cl)cc2)cnnc1N,test_scaffolds
CCCNC(=O)c1c(-c2ccc(Cl)cc2)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccc(F)cc2)cnnc1N,test_scaffolds
CC(C)NC(=O)c1c(-c2ccc(F)cc2)cnnc1N,test_scaffolds
CC(C)(C)NC(=O)c1c(-c2ccc(F)cc2)cnnc1N,test_scaffolds
CCCCNC(=O)c1c(-c2ccc(F)cc2)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2ccc(F)cc2)cnnc1N,test_scaffolds
CCC(C)NC(=O)c1c(-c2ccc(F)cc2)cnnc1N,test_scaffolds
CCCCCNC(=O)c1c(-c2ccc(F)cc2)cnnc1N,test_scaffolds
COCCNC(=O)c1c(-c2ccc(F)cc2)cnnc1N,test_scaffolds
CC(C)CNC(=O)c1c(-c2ccc(F)cc2)cnnc1N,test_scaffolds
CC(C)CCNC(=O)c1c(-c2ccc(F)cc2)cnnc1N,test_scaffolds
COCCCNC(=O)c1c(-c2ccc(F)cc2)cnnc1N,test_scaffolds
CCCNC(=O)c1c(-c2ccc(F)cc2)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2ccc(Br)cc2)cnnc1N,test_scaffolds
NC(=O)c1c(-c2ccc(Br)cc2)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2ccc(Cl)cc2Cl)cnnc1N,test_scaffolds
NC(=O)c1c(-c2ccc(Cl)cc2Cl)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2ccc(Cl)c(Cl)c2)cnnc1N,test_scaffolds
NC(=O)c1c(-c2ccc(Cl)c(Cl)c2)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2ccc(F)c(F)c2)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccc(F)c(F)c2)cnnc1N,test_scaffolds
CC(C)NC(=O)c1c(-c2ccc(F)c(F)c2)cnnc1N,test_scaffolds
CC(C)(C)NC(=O)c1c(-c2ccc(F)c(F)c2)cnnc1N,test_scaffolds
CCCCNC(=O)c1c(-c2ccc(F)c(F)c2)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2ccc(F)c(F)c2)cnnc1N,test_scaffolds
CCC(C)NC(=O)c1c(-c2ccc(F)c(F)c2)cnnc1N,test_scaffolds
COCCNC(=O)c1c(-c2ccc(F)c(F)c2)cnnc1N,test_scaffolds
CC(C)CNC(=O)c1c(-c2ccc(F)c(F)c2)cnnc1N,test_scaffolds
NC(=O)c1c(-c2ccc(F)c(F)c2)cnnc1N,test_scaffolds
CCCNC(=O)c1c(-c2ccc(F)c(F)c2)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2ccc(F)cc2F)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccc(F)cc2F)cnnc1N,test_scaffolds
CC(C)NC(=O)c1c(-c2ccc(F)cc2F)cnnc1N,test_scaffolds
CC(C)(C)NC(=O)c1c(-c2ccc(F)cc2F)cnnc1N,test_scaffolds
CCCCNC(=O)c1c(-c2ccc(F)cc2F)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2ccc(F)cc2F)cnnc1N,test_scaffolds
CCC(C)NC(=O)c1c(-c2ccc(F)cc2F)cnnc1N,test_scaffolds
COCCNC(=O)c1c(-c2ccc(F)cc2F)cnnc1N,test_scaffolds
CC(C)CNC(=O)c1c(-c2ccc(F)cc2F)cnnc1N,test_scaffolds
NC(=O)c1c(-c2ccc(F)cc2F)cnnc1N,test_scaffolds
CCCNC(=O)c1c(-c2ccc(F)cc2F)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2cc(F)ccc2F)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2cc(F)ccc2F)cnnc1N,test_scaffolds
CC(C)NC(=O)c1c(-c2cc(F)ccc2F)cnnc1N,test_scaffolds
COc1cccc2c(CO)cn(Cc3ccccc3)c12,test_scaffolds
CC(C)(C)NC(=O)c1c(-c2cc(F)ccc2F)cnnc1N,test_scaffolds
CCCCNC(=O)c1c(-c2cc(F)ccc2F)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2cc(F)ccc2F)cnnc1N,test_scaffolds
CCC(C)NC(=O)c1c(-c2cc(F)ccc2F)cnnc1N,test_scaffolds
COCCNC(=O)c1c(-c2cc(F)ccc2F)cnnc1N,test_scaffolds
CC(C)CNC(=O)c1c(-c2cc(F)ccc2F)cnnc1N,test_scaffolds
NC(=O)c1c(-c2cc(F)ccc2F)cnnc1N,test_scaffolds
CCCNC(=O)c1c(-c2cc(F)ccc2F)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2ccc(C)c(Cl)c2)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccc(C)c(Cl)c2)cnnc1N,test_scaffolds
Cc1ccc(-c2cnnc(N)c2C(=O)NC(C)C)cc1Cl,test_scaffolds
C=CCNC(=O)c1c(-c2ccc(C)c(Cl)c2)cnnc1N,test_scaffolds
Cc1ccc(-c2cnnc(N)c2C(N)=O)cc1Cl,test_scaffolds
CCCNC(=O)c1c(-c2ccc(C)c(Cl)c2)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2cc(Cl)ccc2C)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2cc(Cl)ccc2C)cnnc1N,test_scaffolds
Cc1ccc(Cl)cc1-c1cnnc(N)c1C(=O)NC(C)C,test_scaffolds
C=CCNC(=O)c1c(-c2cc(Cl)ccc2C)cnnc1N,test_scaffolds
Cc1ccc(Cl)cc1-c1cnnc(N)c1C(N)=O,test_scaffolds
CCCNC(=O)c1c(-c2cc(Cl)ccc2C)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2cc(C)ccc2F)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2cc(C)ccc2F)cnnc1N,test_scaffolds
Cc1ccc(F)c(-c2cnnc(N)c2C(=O)NC(C)C)c1,test_scaffolds
Cc1ccc(F)c(-c2cnnc(N)c2C(=O)NC(C)(C)C)c1,test_scaffolds
CCCCNC(=O)c1c(-c2cc(C)ccc2F)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2cc(C)ccc2F)cnnc1N,test_scaffolds
CCC(C)NC(=O)c1c(-c2cc(C)ccc2F)cnnc1N,test_scaffolds
COCCNC(=O)c1c(-c2cc(C)ccc2F)cnnc1N,test_scaffolds
CC(O)(CNC(=O)C1(c2ccccc2F)CC1)c1ccc(F)cc1F,test_scaffolds
Cc1ccc(F)c(-c2cnnc(N)c2C(=O)NCC(C)C)c1,test_scaffolds
CCCNC(=O)c1c(-c2cc(C)ccc2F)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2ccc(F)c(C)c2)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccc(F)c(C)c2)cnnc1N,test_scaffolds
COc1cc(CCNC(=O)C2(c3ccccc3F)CC2)ccc1O,test_scaffolds
Cc1cc(-c2cnnc(N)c2C(=O)NC(C)C)ccc1F,test_scaffolds
Cc1cc(-c2cnnc(N)c2C(=O)NC(C)(C)C)ccc1F,test_scaffolds
CCCCNC(=O)c1c(-c2ccc(F)c(C)c2)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2ccc(F)c(C)c2)cnnc1N,test_scaffolds
CCC(C)NC(=O)c1c(-c2ccc(F)c(C)c2)cnnc1N,test_scaffolds
COCCNC(=O)c1c(-c2ccc(F)c(C)c2)cnnc1N,test_scaffolds
Cc1cc(-c2cnnc(N)c2C(=O)NCC(C)C)ccc1F,test_scaffolds
CCCNC(=O)c1c(-c2ccc(F)c(C)c2)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2ccccc2OC)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccccc2OC)cnnc1N,test_scaffolds
COc1ccccc1-c1cnnc(N)c1C(=O)NC(C)C,test_scaffolds
COc1ccccc1-c1cnnc(N)c1C(=O)NC(C)(C)C,test_scaffolds
CCCCNC(=O)c1c(-c2ccccc2OC)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2ccccc2OC)cnnc1N,test_scaffolds
CCC(C)NC(=O)c1c(-c2ccccc2OC)cnnc1N,test_scaffolds
COCCNC(=O)c1c(-c2ccccc2OC)cnnc1N,test_scaffolds
COc1ccccc1-c1cnnc(N)c1C(=O)NCC(C)C,test_scaffolds
CCCNC(=O)c1c(-c2ccccc2OC)cnnc1N,test_scaffolds
CCOc1ccccc1-c1cnnc(N)c1C(=O)NC,test_scaffolds
CCNC(=O)c1c(-c2ccccc2OCC)cnnc1N,test_scaffolds
CCOc1ccccc1-c1cnnc(N)c1C(=O)NC(C)C,test_scaffolds
C=CCNC(=O)c1c(-c2ccccc2OCC)cnnc1N,test_scaffolds
CCOc1ccccc1-c1cnnc(N)c1C(N)=O,test_scaffolds
CCCNC(=O)c1c(-c2ccccc2OCC)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2ccccc2OC(C)C)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccccc2OC(C)C)cnnc1N,test_scaffolds
CC(C)Oc1ccccc1-c1cnnc(N)c1C(N)=O,test_scaffolds
CCCOc1ccccc1-c1cnnc(N)c1C(=O)NC,test_scaffolds
CCCOc1ccccc1-c1cnnc(N)c1C(=O)NCC,test_scaffolds
CCCOc1ccccc1-c1cnnc(N)c1C(N)=O,test_scaffolds
CCCCOc1ccccc1-c1cnnc(N)c1C(=O)NC,test_scaffolds
CCCCOc1ccccc1-c1cnnc(N)c1C(N)=O,test_scaffolds
CCC(C)Oc1ccccc1-c1cnnc(N)c1C(=O)NC,test_scaffolds
CCC(C)Oc1ccccc1-c1cnnc(N)c1C(N)=O,test_scaffolds
CNC(=O)c1c(-c2ccccc2OCC(C)C)cnnc1N,test_scaffolds
CC(C)COc1ccccc1-c1cnnc(N)c1C(N)=O,test_scaffolds
CNC(=O)c1c(-c2cccc(OC)c2)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2cccc(OC)c2)cnnc1N,test_scaffolds
COc1cccc(-c2cnnc(N)c2C(=O)NC(C)C)c1,test_scaffolds
COc1cccc(-c2cnnc(N)c2C(=O)NC(C)(C)C)c1,test_scaffolds
CCCCNC(=O)c1c(-c2cccc(OC)c2)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2cccc(OC)c2)cnnc1N,test_scaffolds
CCC(C)NC(=O)c1c(-c2cccc(OC)c2)cnnc1N,test_scaffolds
COCCNC(=O)c1c(-c2cccc(OC)c2)cnnc1N,test_scaffolds
COc1cccc(-c2cnnc(N)c2C(=O)NCC(C)C)c1,test_scaffolds
CCCNC(=O)c1c(-c2cccc(OC)c2)cnnc1N,test_scaffolds
CCOc1cccc(-c2cnnc(N)c2C(=O)NC)c1,test_scaffolds
CCNC(=O)c1c(-c2cccc(OCC)c2)cnnc1N,test_scaffolds
CCOc1cccc(-c2cnnc(N)c2C(=O)NC(C)C)c1,test_scaffolds
C=CCNC(=O)c1c(-c2cccc(OCC)c2)cnnc1N,test_scaffolds
CCOc1cccc(-c2cnnc(N)c2C(N)=O)c1,test_scaffolds
CCCNC(=O)c1c(-c2cccc(OCC)c2)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2cccc(OC(C)C)c2)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2cccc(OC(C)C)c2)cnnc1N,test_scaffolds
CC(C)Oc1cccc(-c2cnnc(N)c2C(N)=O)c1,test_scaffolds
CCCOc1cccc(-c2cnnc(N)c2C(=O)NC)c1,test_scaffolds
CCCOc1cccc(-c2cnnc(N)c2C(=O)NCC)c1,test_scaffolds
CCCOc1cccc(-c2cnnc(N)c2C(N)=O)c1,test_scaffolds
CCC(C)Oc1cccc(-c2cnnc(N)c2C(=O)NC)c1,test_scaffolds
CCC(C)Oc1cccc(-c2cnnc(N)c2C(N)=O)c1,test_scaffolds
CNC(=O)c1c(-c2cccc(OCC(C)C)c2)cnnc1N,test_scaffolds
CC(C)COc1cccc(-c2cnnc(N)c2C(N)=O)c1,test_scaffolds
CCCCOc1cccc(-c2cnnc(N)c2C(=O)NC)c1,test_scaffolds
CCCCOc1cccc(-c2cnnc(N)c2C(N)=O)c1,test_scaffolds
CNC(=O)c1c(-c2ccc(OC)cc2)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccc(OC)cc2)cnnc1N,test_scaffolds
COc1ccc(-c2cnnc(N)c2C(=O)NC(C)C)cc1,test_scaffolds
COc1ccc(-c2cnnc(N)c2C(=O)NC(C)(C)C)cc1,test_scaffolds
CCCCNC(=O)c1c(-c2ccc(OC)cc2)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2ccc(OC)cc2)cnnc1N,test_scaffolds
CCC(C)NC(=O)c1c(-c2ccc(OC)cc2)cnnc1N,test_scaffolds
COCCNC(=O)c1c(-c2ccc(OC)cc2)cnnc1N,test_scaffolds
COc1ccc(-c2cnnc(N)c2C(=O)NCC(C)C)cc1,test_scaffolds
CCCNC(=O)c1c(-c2ccc(OC)cc2)cnnc1N,test_scaffolds
CCOc1ccc(-c2cnnc(N)c2C(=O)NC)cc1,test_scaffolds
CCNC(=O)c1c(-c2ccc(OCC)cc2)cnnc1N,test_scaffolds
CCOc1ccc(-c2cnnc(N)c2C(=O)NC(C)C)cc1,test_scaffolds
C=CCNC(=O)c1c(-c2ccc(OCC)cc2)cnnc1N,test_scaffolds
CCOc1ccc(-c2cnnc(N)c2C(N)=O)cc1,test_scaffolds
CCCNC(=O)c1c(-c2ccc(OCC)cc2)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2ccc(OC(C)C)cc2)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccc(OC(C)C)cc2)cnnc1N,test_scaffolds
CC(C)Oc1ccc(-c2cnnc(N)c2C(N)=O)cc1,test_scaffolds
CCCOc1ccc(-c2cnnc(N)c2C(=O)NC)cc1,test_scaffolds
CCCOc1ccc(-c2cnnc(N)c2C(=O)NCC)cc1,test_scaffolds
CCCOc1ccc(-c2cnnc(N)c2C(N)=O)cc1,test_scaffolds
CCC(C)Oc1ccc(-c2cnnc(N)c2C(=O)NC)cc1,test_scaffolds
CCC(C)Oc1ccc(-c2cnnc(N)c2C(N)=O)cc1,test_scaffolds
CNC(=O)c1c(-c2ccc(OCC(C)C)cc2)cnnc1N,test_scaffolds
CC(C)COc1ccc(-c2cnnc(N)c2C(N)=O)cc1,test_scaffolds
CCCCOc1ccc(-c2cnnc(N)c2C(=O)NC)cc1,test_scaffolds
CCCCOc1ccc(-c2cnnc(N)c2C(N)=O)cc1,test_scaffolds
CNC(=O)c1c(-c2ccc(OC)cc2OC)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccc(OC)cc2OC)cnnc1N,test_scaffolds
COc1ccc(-c2cnnc(N)c2C(N)=O)c(OC)c1,test_scaffolds
CNC(=O)c1c(-c2ccc(OC)c(OC)c2)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccc(OC)c(OC)c2)cnnc1N,test_scaffolds
COc1ccc(-c2cnnc(N)c2C(N)=O)cc1OC,test_scaffolds
CNC(=O)c1c(-c2cc(OC)ccc2OC)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2cc(OC)ccc2OC)cnnc1N,test_scaffolds
COc1ccc(OC)c(-c2cnnc(N)c2C(N)=O)c1,test_scaffolds
CNC(=O)c1c(-c2c(OC)cccc2OC)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2c(OC)cccc2OC)cnnc1N,test_scaffolds
COc1cccc(OC)c1-c1cnnc(N)c1C(N)=O,test_scaffolds
COc1ccc(-c2cnnc(N)c2C(N)=O)c(OC)c1OC,test_scaffolds
COc1cc(OC)c(-c2cnnc(N)c2C(N)=O)c(OC)c1,test_scaffolds
COc1cc(OC)c(-c2cnnc(N)c2C(N)=O)cc1OC,test_scaffolds
CNC(=O)c1c(-c2cc(C)ccc2OC)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2cc(C)ccc2OC)cnnc1N,test_scaffolds
COc1ccc(C)cc1-c1cnnc(N)c1C(=O)NC(C)C,test_scaffolds
C=CCNC(=O)c1c(-c2cc(C)ccc2OC)cnnc1N,test_scaffolds
COc1ccc(C)cc1-c1cnnc(N)c1C(N)=O,test_scaffolds
CCCNC(=O)c1c(-c2cc(C)ccc2OC)cnnc1N,test_scaffolds
CCc1ccc(OC)c(-c2cnnc(N)c2C(=O)NC)c1,test_scaffolds
CCNC(=O)c1c(-c2cc(CC)ccc2OC)cnnc1N,test_scaffolds
CCc1ccc(OC)c(-c2cnnc(N)c2C(N)=O)c1,test_scaffolds
CNC(=O)c1c(-c2cc(C(C)C)ccc2OC)cnnc1N,test_scaffolds
COc1ccc(C(C)C)cc1-c1cnnc(N)c1C(N)=O,test_scaffolds
CNC(=O)c1c(-c2cc(F)ccc2OC)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2cc(F)ccc2OC)cnnc1N,test_scaffolds
COc1ccc(F)cc1-c1cnnc(N)c1C(=O)NC(C)C,test_scaffolds
C=CCNC(=O)c1c(-c2cc(F)ccc2OC)cnnc1N,test_scaffolds
COc1ccc(F)cc1-c1cnnc(N)c1C(N)=O,test_scaffolds
CCCNC(=O)c1c(-c2cc(F)ccc2OC)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2cc(Cl)ccc2OC)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2cc(Cl)ccc2OC)cnnc1N,test_scaffolds
COc1ccc(Cl)cc1-c1cnnc(N)c1C(N)=O,test_scaffolds
CNC(=O)c1c(-c2cc(Cl)c(C)cc2OC)cnnc1N,test_scaffolds
COc1cc(C)c(Cl)cc1-c1cnnc(N)c1C(N)=O,test_scaffolds
CNC(=O)c1c(-c2ccc(C)c(C)c2OC)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccc(C)c(C)c2OC)cnnc1N,test_scaffolds
COc1c(-c2cnnc(N)c2C(N)=O)ccc(C)c1C,test_scaffolds
CNC(=O)c1c(-c2cc(C)cc(C)c2OC)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2cc(C)cc(C)c2OC)cnnc1N,test_scaffolds
COc1c(C)cc(C)cc1-c1cnnc(N)c1C(N)=O,test_scaffolds
CNC(=O)c1c(-c2cc(C)c(C)cc2OC)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2cc(C)c(C)cc2OC)cnnc1N,test_scaffolds
COc1cc(C)c(C)cc1-c1cnnc(N)c1C(N)=O,test_scaffolds
CNC(=O)c1c(-c2c(C)cc(C)cc2OC)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2c(C)cc(C)cc2OC)cnnc1N,test_scaffolds
COc1cc(C)cc(C)c1-c1cnnc(N)c1C(N)=O,test_scaffolds
CCOc1ccc(-c2cnnc(N)c2C(=O)NC)c(OC)c1,test_scaffolds
CCOc1ccc(-c2cnnc(N)c2C(N)=O)c(OC)c1,test_scaffolds
CCOc1ccc(OC)c(-c2cnnc(N)c2C(=O)NC)c1,test_scaffolds
CCOc1ccc(OC)c(-c2cnnc(N)c2C(N)=O)c1,test_scaffolds
CCOc1cccc(OC)c1-c1cnnc(N)c1C(=O)NC,test_scaffolds
CCOc1cccc(OC)c1-c1cnnc(N)c1C(N)=O,test_scaffolds
CNC(=O)c1c(-c2ccc(OC)c(C)c2)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccc(OC)c(C)c2)cnnc1N,test_scaffolds
COc1ccc(-c2cnnc(N)c2C(=O)NC(C)C)cc1C,test_scaffolds
C=CCNC(=O)c1c(-c2ccc(OC)c(C)c2)cnnc1N,test_scaffolds
COc1ccc(-c2cnnc(N)c2C(N)=O)cc1C,test_scaffolds
CCCNC(=O)c1c(-c2ccc(OC)c(C)c2)cnnc1N,test_scaffolds
CCc1cc(-c2cnnc(N)c2C(=O)NC)ccc1OC,test_scaffolds
CCNC(=O)c1c(-c2ccc(OC)c(CC)c2)cnnc1N,test_scaffolds
CCc1cc(-c2cnnc(N)c2C(N)=O)ccc1OC,test_scaffolds
CNC(=O)c1c(-c2ccc(OC)c(C(C)C)c2)cnnc1N,test_scaffolds
COc1ccc(-c2cnnc(N)c2C(N)=O)cc1C(C)C,test_scaffolds
CNC(=O)c1c(-c2ccc(OC)c(F)c2)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccc(OC)c(F)c2)cnnc1N,test_scaffolds
COc1ccc(-c2cnnc(N)c2C(=O)NC(C)C)cc1F,test_scaffolds
C=CCNC(=O)c1c(-c2ccc(OC)c(F)c2)cnnc1N,test_scaffolds
COc1ccc(-c2cnnc(N)c2C(N)=O)cc1F,test_scaffolds
CCCNC(=O)c1c(-c2ccc(OC)c(F)c2)cnnc1N,test_scaffolds
CNC(=O)c1c(-c2ccc(OC)c(Cl)c2)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2ccc(OC)c(Cl)c2)cnnc1N,test_scaffolds
COc1ccc(-c2cnnc(N)c2C(N)=O)cc1Cl,test_scaffolds
CNC(=O)c1c(-c2cc(C)c(OC)c(C)c2)cnnc1N,test_scaffolds
CCNC(=O)c1c(-c2cc(C)c(OC)c(C)c2)cnnc1N,test_scaffolds
Cc1cccc2c(CO)cn(CC(=O)N3CCCC3)c12,test_scaffolds
COc1c(C)cc(-c2cnnc(N)c2C(N)=O)cc1C,test_scaffolds
CCOc1ccc(-c2cnnc(N)c2C(=O)NC)cc1C,test_scaffolds
CCNC(=O)c1c(-c2ccc(OCC)c(C)c2)cnnc1N,test_scaffolds
CCOc1ccc(-c2cnnc(N)c2C(N)=O)cc1C,test_scaffolds
CCOc1ccc(-c2cnnc(N)c2C(=O)NC)cc1CC,test_scaffolds
CC(=O)N1CCN(Cc2cc(C)ccc2OCCO)CC1,test_scaffolds
CCOc1ccc(-c2cnnc(N)c2C(N)=O)cc1CC,test_scaffolds
CCOc1ccc(-c2cnnc(N)c2C(=O)NC)cc1Cl,test_scaffolds
CCOc1ccc(-c2cnnc(N)c2C(N)=O)cc1Cl,test_scaffolds
CCOc1ccc(-c2cnnc(N)c2C(=O)NC)cc1F,test_scaffolds
CCNC(=O)c1c(-c2ccc(OCC)c(F)c2)cnnc1N,test_scaffolds
CCOc1ccc(-c2cnnc(N)c2C(N)=O)cc1F,test_scaffolds
CCOc1c(C)cc(-c2cnnc(N)c2C(=O)NC)cc1C,test_scaffolds
CCOc1c(C)cc(-c2cnnc(N)c2C(N)=O)cc1C,test_scaffolds
Nc1nncc(-c2cccs2)c1C(=O)NC1CC1,test_scaffolds
Cc1cccc2c(CO)cn(Cc3ccccc3)c12,test_scaffolds
C#CCOc1ccc(C)cc1CN1CCN(C(C)=O)CC1,test_scaffolds
CC(C)NC(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
CCCCCCNC(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
CC(C)(C)NC(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
CCCCNC(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
CCOCCCNC(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
CCC(C)NC(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
CCCCCNC(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
COCCNC(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
CC(C)CNC(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
Cc1cccc2c(CO)cn(Cc3ccccc3C#N)c12,test_scaffolds
CC(C)CCNC(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
COCCCNC(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
CCCNC(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
CC(=O)N1CCN(Cc2cc(C)ccc2OCC#N)CC1,test_scaffolds
CC(C)NC(=O)c1c(-c2ccncc2)cnnc1N,test_scaffolds
CCCCCCNC(=O)c1c(-c2ccncc2)cnnc1N,test_scaffolds
CC(C)(C)NC(=O)c1c(-c2ccncc2)cnnc1N,test_scaffolds
CCCCNC(=O)c1c(-c2ccncc2)cnnc1N,test_scaffolds
CCOCCCNC(=O)c1c(-c2ccncc2)cnnc1N,test_scaffolds
C=CCNC(=O)c1c(-c2ccncc2)cnnc1N,test_scaffolds
CCC(C)NC(=O)c1c(-c2ccncc2)cnnc1N,test_scaffolds
CCCCCNC(=O)c1c(-c2ccncc2)cnnc1N,test_scaffolds
COCCNC(=O)c1c(-c2ccncc2)cnnc1N,test_scaffolds
CC(C)CNC(=O)c1c(-c2ccncc2)cnnc1N,test_scaffolds
Cc1cccc2c(CO)cn(Cc3ccc(C#N)cc3)c12,test_scaffolds
CC(C)CCNC(=O)c1c(-c2ccncc2)cnnc1N,test_scaffolds
COCCCNC(=O)c1c(-c2ccncc2)cnnc1N,test_scaffolds
CCCNC(=O)c1c(-c2ccncc2)cnnc1N,test_scaffolds
Cc1cccc2c(CO)cn(Cc3cccc(C#N)c3)c12,test_scaffolds
COc1cccc(NC2CCN(C(=O)c3ccc(C)nc3C)CC2)c1,test_scaffolds
COc1cccc(NC2CCN(C(=O)c3nccnc3N)CC2)c1,test_scaffolds
COc1cccc(NC2CCN(C(=O)C3CC4CCC3O4)CC2)c1,test_scaffolds
COc1cccc(NC2CCN(C(=O)CCn3cc(C)cn3)CC2)c1,test_scaffolds
COc1cccc(NC2CCN(C(=O)CCN3CCCC3=O)CC2)c1,test_scaffolds
CC(NC(=O)Cc1cccc(O)c1)c1ccc(F)cc1Cl,test_scaffolds
CCCCCCNC(=O)Cc1nc2cc(N)ccc2o1,test_scaffolds
CCOCCCNC(=O)Cc1nc2cc(N)ccc2o1,test_scaffolds
CC(C)OCCCNC(=O)Cc1nc2cc(N)ccc2o1,test_scaffolds
CC(C)(C)CC(C)(C)NC(=O)Cc1nc2cc(N)ccc2o1,test_scaffolds
CCC(CO)NC(=O)Cc1nc2cc(N)ccc2o1,test_scaffolds
Nc1ccc2oc(CC(=O)NCCCCCO)nc2c1,test_scaffolds
CCCCCNC(=O)Cc1nc2cc(N)ccc2o1,test_scaffolds
CC(C)CCNC(=O)Cc1nc2cc(N)ccc2o1,test_scaffolds
Nc1ccc2oc(CC(=O)NC3CCCCCC3)nc2c1,test_scaffolds
COCCCNC(=O)Cc1nc2cc(N)ccc2o1,test_scaffolds
CC(C)(CO)NC(=O)Cc1nc2cc(N)ccc2o1,test_scaffolds
COC(=O)CCNC(=O)Cc1nc2cc(N)ccc2o1,test_scaffolds
CCCCCCNC(=O)Cc1nc2ccc(N)cc2o1,test_scaffolds
CCOCCCNC(=O)Cc1nc2ccc(N)cc2o1,test_scaffolds
CC(C)OCCCNC(=O)Cc1nc2ccc(N)cc2o1,test_scaffolds
CC(C)(C)CC(C)(C)NC(=O)Cc1nc2ccc(N)cc2o1,test_scaffolds
CCC(CO)NC(=O)Cc1nc2ccc(N)cc2o1,test_scaffolds
Nc1ccc2nc(CC(=O)NCCCCCO)oc2c1,test_scaffolds
CCCCCNC(=O)Cc1nc2ccc(N)cc2o1,test_scaffolds
CC(C)CCNC(=O)Cc1nc2ccc(N)cc2o1,test_scaffolds
Nc1ccc2nc(CC(=O)NC3CCCCCC3)oc2c1,test_scaffolds
COCCCNC(=O)Cc1nc2ccc(N)cc2o1,test_scaffolds
CC(C)(CO)NC(=O)Cc1nc2ccc(N)cc2o1,test_scaffolds
COC(=O)CCNC(=O)Cc1nc2ccc(N)cc2o1,test_scaffolds
CC(NC(=O)c1cc2cnn(C)c2nc1N)c1ccccc1,test_scaffolds
Cn1ncc2cc(C(=O)NCCc3ccccc3)c(N)nc21,test_scaffolds
Cc1ccc(CNC(=O)c2cc3cnn(C)c3nc2N)cc1,test_scaffolds
Cn1ncc2cc(C(=O)NCc3ccccc3F)c(N)nc21,test_scaffolds
Cn1ncc2cc(C(=O)NCc3cccnc3)c(N)nc21,test_scaffolds
Cn1ncc2cc(C(=O)NCc3ccccc3)c(N)nc21,test_scaffolds
Cn1ncc2cc(C(=O)NCc3ccc(F)cc3)c(N)nc21,test_scaffolds
CCn1ncc2cc(C(=O)NC(C)c3ccccc3)c(N)nc21,test_scaffolds
CCn1ncc2cc(C(=O)NCCc3ccccc3)c(N)nc21,test_scaffolds
CCn1ncc2cc(C(=O)NCc3ccc(C)cc3)c(N)nc21,test_scaffolds
CCn1ncc2cc(C(=O)NCc3cccnc3)c(N)nc21,test_scaffolds
CCn1ncc2cc(C(=O)NCc3ccccc3)c(N)nc21,test_scaffolds
Cc1nn(C)c2nc(N)c(C(=O)NC(C)c3ccccc3)cc12,test_scaffolds
Cc1nn(C)c2nc(N)c(C(=O)NCCc3ccccc3)cc12,test_scaffolds
Cc1ccc(CNC(=O)c2cc3c(C)nn(C)c3nc2N)cc1,test_scaffolds
Cc1nn(C)c2nc(N)c(C(=O)NCc3cccnc3)cc12,test_scaffolds
CNC(=O)c1cc2c(C)nn(-c3ccccc3)c2nc1N,test_scaffolds
CCNC(=O)c1cc2c(C)nn(-c3ccccc3)c2nc1N,test_scaffolds
Cc1nn(-c2ccccc2)c2nc(N)c(C(=O)NC(C)C)cc12,test_scaffolds
C=CCNC(=O)c1cc2c(C)nn(-c3ccccc3)c2nc1N,test_scaffolds
CCCNC(=O)c1cc2c(C)nn(-c3ccccc3)c2nc1N,test_scaffolds
CNC(=O)c1cc2cnn(-c3cccc(Cl)c3)c2nc1N,test_scaffolds
NC(=O)c1cc2cnn(-c3cccc(Cl)c3)c2nc1N,test_scaffolds
CNC(=O)c1cc2cnn(-c3ccccc3Cl)c2nc1N,test_scaffolds
NC(=O)c1cc2cnn(-c3ccccc3Cl)c2nc1N,test_scaffolds
CNC(=O)c1cc2cnn(-c3ccccc3C)c2nc1N,test_scaffolds
CCNC(=O)c1cc2cnn(-c3ccccc3C)c2nc1N,test_scaffolds
Cc1ccccc1-n1ncc2cc(C(=O)NC(C)C)c(N)nc21,test_scaffolds
C=CCNC(=O)c1cc2cnn(-c3ccccc3C)c2nc1N,test_scaffolds
Cc1ccccc1-n1ncc2cc(C(N)=O)c(N)nc21,test_scaffolds
CCCNC(=O)c1cc2cnn(-c3ccccc3C)c2nc1N,test_scaffolds
CNC(=O)c1cc2cnn(-c3cccc(C)c3)c2nc1N,test_scaffolds
CCNC(=O)c1cc2cnn(-c3cccc(C)c3)c2nc1N,test_scaffolds
Cc1cccc(-n2ncc3cc(C(=O)NC(C)C)c(N)nc32)c1,test_scaffolds
C=CCNC(=O)c1cc2cnn(-c3cccc(C)c3)c2nc1N,test_scaffolds
Cc1cccc(-n2ncc3cc(C(N)=O)c(N)nc32)c1,test_scaffolds
CCCNC(=O)c1cc2cnn(-c3cccc(C)c3)c2nc1N,test_scaffolds
CNC(=O)c1cc2cnn(-c3ccc(C)cc3)c2nc1N,test_scaffolds
CCNC(=O)c1cc2cnn(-c3ccc(C)cc3)c2nc1N,test_scaffolds
Cc1ccc(-n2ncc3cc(C(=O)NC(C)C)c(N)nc32)cc1,test_scaffolds
C=CCNC(=O)c1cc2cnn(-c3ccc(C)cc3)c2nc1N,test_scaffolds
Cc1ccc(-n2ncc3cc(C(N)=O)c(N)nc32)cc1,test_scaffolds
CCCNC(=O)c1cc2cnn(-c3ccc(C)cc3)c2nc1N,test_scaffolds
CNC(=O)c1cc2cnn(-c3ccc(Cl)cc3)c2nc1N,test_scaffolds
NC(=O)c1cc2cnn(-c3ccc(Cl)cc3)c2nc1N,test_scaffolds
CNC(=O)c1cc2cnn(-c3ccc(F)cc3)c2nc1N,test_scaffolds
CCNC(=O)c1cc2cnn(-c3ccc(F)cc3)c2nc1N,test_scaffolds
NC(=O)c1cc2cnn(-c3ccc(F)cc3)c2nc1N,test_scaffolds
CNC(=O)c1cc2cnn(-c3ccccc3F)c2nc1N,test_scaffolds
CCNC(=O)c1cc2cnn(-c3ccccc3F)c2nc1N,test_scaffolds
NC(=O)c1cc2cnn(-c3ccccc3F)c2nc1N,test_scaffolds
CNC(=O)c1cc2cnn(-c3cccc(C)c3C)c2nc1N,test_scaffolds
CCNC(=O)c1cc2cnn(-c3cccc(C)c3C)c2nc1N,test_scaffolds
Cc1cccc(-n2ncc3cc(C(N)=O)c(N)nc32)c1C,test_scaffolds
CNC(=O)c1cc2cnn(-c3ccc(C)cc3C)c2nc1N,test_scaffolds
CCNC(=O)c1cc2cnn(-c3ccc(C)cc3C)c2nc1N,test_scaffolds
Cc1ccc(-n2ncc3cc(C(N)=O)c(N)nc32)c(C)c1,test_scaffolds
CC(C)n1ncc2cc(C(=O)NCc3cccnc3)c(N)nc21,test_scaffolds
CC(C)n1ncc2cc(C(=O)NCc3ccccc3)c(N)nc21,test_scaffolds
CCCn1ncc2cc(C(=O)NCc3cccnc3)c(N)nc21,test_scaffolds
CCCn1ncc2cc(C(=O)NCc3ccccc3)c(N)nc21,test_scaffolds
CC(C)Cc1nnc2scc(-c3cccc(N)c3)n12,test_scaffolds
CNC(=O)c1cc2cnn(-c3ccccc3)c2nc1N,test_scaffolds
CCNC(=O)c1cc2cnn(-c3ccccc3)c2nc1N,test_scaffolds
CC(C)NC(=O)c1cc2cnn(-c3ccccc3)c2nc1N,test_scaffolds
CC(C)(C)NC(=O)c1cc2cnn(-c3ccccc3)c2nc1N,test_scaffolds
CCCCNC(=O)c1cc2cnn(-c3ccccc3)c2nc1N,test_scaffolds
C=CCNC(=O)c1cc2cnn(-c3ccccc3)c2nc1N,test_scaffolds
CCC(C)NC(=O)c1cc2cnn(-c3ccccc3)c2nc1N,test_scaffolds
CC(C)CNC(=O)c1cc2cnn(-c3ccccc3)c2nc1N,test_scaffolds
NC(=O)c1cc2cnn(-c3ccccc3)c2nc1N,test_scaffolds
CCCNC(=O)c1cc2cnn(-c3ccccc3)c2nc1N,test_scaffolds
CNC(=O)c1cc2cnn(-c3ccc(C)c(C)c3)c2nc1N,test_scaffolds
CCNC(=O)c1cc2cnn(-c3ccc(C)c(C)c3)c2nc1N,test_scaffolds
Cc1ccc(-n2ncc3cc(C(N)=O)c(N)nc32)cc1C,test_scaffolds
CNC(=O)c1cc2cnn(-c3cc(C)cc(C)c3)c2nc1N,test_scaffolds
CCNC(=O)c1cc2cnn(-c3cc(C)cc(C)c3)c2nc1N,test_scaffolds
Cc1cc(C)cc(-n2ncc3cc(C(N)=O)c(N)nc32)c1,test_scaffolds
CNC(=O)c1cc2cnn(-c3cc(C)ccc3C)c2nc1N,test_scaffolds
CCNC(=O)c1cc2cnn(-c3cc(C)ccc3C)c2nc1N,test_scaffolds
Cc1ccc(C)c(-n2ncc3cc(C(N)=O)c(N)nc32)c1,test_scaffolds
Cc1ncc(C(=O)N2c3ccccc3CC2C)c(N)n1,test_scaffolds
CCN(C(=O)c1cnc(C)nc1N)c1cccc(C)c1,test_scaffolds
Cc1ncc(C(=O)N2CCc3ccccc32)c(N)n1,test_scaffolds
CCN(C(=O)c1cnc(C)nc1N)c1ccccc1,test_scaffolds
CCc1ncc(C(=O)N2c3ccccc3CC2C)c(N)n1,test_scaffolds
CCc1ncc(C(=O)N(CC)c2cccc(C)c2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)N(C)c2ccccc2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)N2CCc3ccccc32)c(N)n1,test_scaffolds
CCc1ncc(C(=O)N(CC)c2ccccc2)c(N)n1,test_scaffolds
CC(C)c1ncc(C(=O)N2c3ccccc3CC2C)c(N)n1,test_scaffolds
CCN(C(=O)c1cnc(C(C)C)nc1N)c1cccc(C)c1,test_scaffolds
CC(C)c1ncc(C(=O)N(C)c2ccccc2)c(N)n1,test_scaffolds
CC(C)c1ncc(C(=O)N2CCc3ccccc32)c(N)n1,test_scaffolds
CCN(C(=O)c1cnc(C(C)C)nc1N)c1ccccc1,test_scaffolds
CCCc1ncc(C(=O)N2c3ccccc3CC2C)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)N(CC)c2cccc(C)c2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)N(C)c2ccccc2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)N2CCc3ccccc32)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)N(CC)c2ccccc2)c(N)n1,test_scaffolds
CC1Cc2ccccc2N1C(=O)c1cnc(C(C)(C)C)nc1N,test_scaffolds
CN(C(=O)c1cnc(C(C)(C)C)nc1N)c1ccccc1,test_scaffolds
CC(C)(C)c1ncc(C(=O)N2CCc3ccccc32)c(N)n1,test_scaffolds
CCN(C(=O)c1cnc(C(C)(C)C)nc1N)c1ccccc1,test_scaffolds
COCc1ncc(C(=O)N2c3ccccc3CC2C)c(N)n1,test_scaffolds
CCN(C(=O)c1cnc(COC)nc1N)c1cccc(C)c1,test_scaffolds
COCc1ncc(C(=O)N(C)c2ccccc2)c(N)n1,test_scaffolds
COCc1ncc(C(=O)N2CCc3ccccc32)c(N)n1,test_scaffolds
CCN(C(=O)c1cnc(COC)nc1N)c1ccccc1,test_scaffolds
COCCc1ncc(C(=O)N(C)c2ccccc2)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)N2CCc3ccccc32)c(N)n1,test_scaffolds
CCN(C(=O)c1cnc(CCOC)nc1N)c1ccccc1,test_scaffolds
CC(C)Cc1ncc(C(=O)N2c3ccccc3CC2C)c(N)n1,test_scaffolds
CC(C)Cc1ncc(C(=O)N(C)c2ccccc2)c(N)n1,test_scaffolds
CC(C)Cc1ncc(C(=O)N2CCc3ccccc32)c(N)n1,test_scaffolds
CCN(C(=O)c1cnc(CC(C)C)nc1N)c1ccccc1,test_scaffolds
CC1Cc2ccccc2N1C(=O)c1cnc(N(C)C)nc1N,test_scaffolds
CCN(C(=O)c1cnc(N(C)C)nc1N)c1cccc(C)c1,test_scaffolds
CN(C)c1ncc(C(=O)N(C)c2ccccc2)c(N)n1,test_scaffolds
CN(C)c1ncc(C(=O)N2CCc3ccccc32)c(N)n1,test_scaffolds
CCN(C(=O)c1cnc(N(C)C)nc1N)c1ccccc1,test_scaffolds
Nc1ccc2oc(C(=O)N3CCc4ccccc43)cc(=O)c2c1,test_scaffolds
Nc1nc2c(cc1C(=O)N1CCCc3ccccc31)CCC2,test_scaffolds
CN(C(=O)c1onc(-c2cccnc2)c1N)c1ccccc1,test_scaffolds
CCN(C(=O)c1onc(-c2cccnc2)c1N)c1ccccc1,test_scaffolds
N#Cc1noc(C(=O)N2CCCc3ccccc32)c1N,test_scaffolds
COC(=O)c1noc(C(=O)N2CCCc3ccccc32)c1N,test_scaffolds
Cc1cc(NC(=O)c2cnc(C3CC3)nc2N)no1,test_scaffolds
Nc1nc(-c2ccccn2)ncc1C(=O)Nc1ncccn1,test_scaffolds
Nc1nc(-c2ccccn2)ncc1C(=O)Nc1nccs1,test_scaffolds
CN(CC1CCCO1)C(=O)NCC(C)(C)c1ccc2c(c1)OCCO2,test_scaffolds
CN(CC1CCCO1)C(=O)NCCCOC1CCCC1,test_scaffolds
CN(CC1CCCO1)C(=O)NCCNC(=O)Cc1cccc(F)c1,test_scaffolds
Cc1ccccc1C1CC1C(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
Cc1noc(CCNC(=O)NC(C)(C)Cc2ccccc2C)n1,test_scaffolds
CCc1nc(CCNC(=O)N(C)CC2CCCO2)sc1C,test_scaffolds
COc1ccccc1-c1nn(C)cc1C(=O)NCc1ccc(=O)[nH]c1,test_scaffolds
Cc1ccccc1C1CC1C(=O)NCc1ccc(=O)[nH]c1,test_scaffolds
CS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccc(=O)[nH]c2)c1,test_scaffolds
CC(C)c1ccc(C2CC2C(=O)NCc2ccc(=O)[nH]c2)cc1,test_scaffolds
O=C(Nc1cccc2[nH]cnc12)C1Cc2cc(F)ccc2O1,test_scaffolds
CSc1ccc(OC(C)C(=O)N2CCC(C(C)O)CC2)cc1,test_scaffolds
Nc1nc(-c2cccnc2)ncc1C(=O)Nc1ccccn1,test_scaffolds
Cc1cccnc1NC(=O)c1cnc(-c2cccnc2)nc1N,test_scaffolds
Cc1cccc(NC(=O)c2cnc(-c3cccnc3)nc2N)n1,test_scaffolds
Cc1ccnc(NC(=O)c2cnc(-c3cccnc3)nc2N)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(-c3cccnc3)nc2N)nc1,test_scaffolds
Nc1nc(-c2cccs2)ncc1C(=O)Nc1ccncc1,test_scaffolds
Cc1csc(NC(=O)c2cnc(-c3ccco3)nc2N)n1,test_scaffolds
Nc1nc(-c2ccco2)ncc1C(=O)Nc1nccs1,test_scaffolds
Nc1nc(N2CCCC2)ncc1C(=O)Nc1cccnc1,test_scaffolds
Cc1nnc(NC(=O)c2cnc(N3CCCC3)nc2N)s1,test_scaffolds
Cc1nnc(NC(=O)c2cc(=O)c3cc(N)ccc3o2)s1,test_scaffolds
Cc1cc(NC(=O)Cc2noc3ccc(N)cc23)no1,test_scaffolds
Cc1cc(N)c2onc(CC(=O)Nc3cc(C)on3)c2c1,test_scaffolds
CCc1cc(N)c2onc(CC(=O)Nc3cc(C)on3)c2c1,test_scaffolds
Cc1cc(NC(=O)Cc2noc3c(N)cc(F)cc23)no1,test_scaffolds
Cc1cc(NC(=O)Cc2noc3c(N)cc(Cl)cc23)no1,test_scaffolds
Cc1cc(NC(=O)Cc2noc3c(C)c(C)c(N)cc23)no1,test_scaffolds
Cc1cc(NC(=O)Cc2noc3c(C)cc(N)cc23)no1,test_scaffolds
CCc1cc(N)cc2c(CC(=O)Nc3cc(C)on3)noc12,test_scaffolds
Cc1cc(NC(=O)Cc2noc3c(Cl)cc(N)cc23)no1,test_scaffolds
Cc1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)c(N)n1,test_scaffolds
Cc1cc(C)nc(NC(=O)c2ccc(C)nc2N)n1,test_scaffolds
Cc1ccc(C(=O)n2cnc3ccccc32)c(N)n1,test_scaffolds
CC(C)c1ccc(C(=O)Nc2ncccn2)c(N)n1,test_scaffolds
CC(C)c1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)c(N)n1,test_scaffolds
Cc1cc(C)nc(NC(=O)c2ccc(C(C)C)nc2N)n1,test_scaffolds
CC(C)c1ccc(C(=O)n2cnc3ccccc32)c(N)n1,test_scaffolds
CC(C)(C)c1ccc(C(=O)Nc2ncccn2)c(N)n1,test_scaffolds
CC(C)(C)c1ccc(C(=O)Nc2c[nH]c(=O)[nH]c2=O)c(N)n1,test_scaffolds
Cc1cc(C)nc(NC(=O)c2ccc(C(C)(C)C)nc2N)n1,test_scaffolds
CC(C)(C)c1ccc(C(=O)n2cnc3ccccc32)c(N)n1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)NC(C)(C)C#N)cc2c1,test_scaffolds
CC(C)(C#N)NC(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
Cc1cc(-c2cc(C(=O)NC(C)(C)C#N)c3c(C)noc3n2)c(C)o1,test_scaffolds
CC(C)(C#N)NC(=O)CSc1nnnn1C1CCCC1,test_scaffolds
Nc1nc(-c2cccnc2)ccc1C(=O)Nc1nccs1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)NC(C)(C)C#N,test_scaffolds
Cc1csc(NC(=O)c2onc(-c3ccccn3)c2N)n1,test_scaffolds
Nc1c(-c2ccccn2)noc1C(=O)Nc1cccnc1,test_scaffolds
Nc1c(-c2ccccn2)noc1C(=O)Nc1nccs1,test_scaffolds
Nc1c(-c2ccncc2)noc1C(=O)Nc1ccccn1,test_scaffolds
Cc1cccnc1NC(=O)c1onc(-c2ccncc2)c1N,test_scaffolds
Cc1cc(NC(=O)c2onc(-c3ccncc3)c2N)no1,test_scaffolds
Cc1cccc(NC(=O)c2onc(-c3ccncc3)c2N)n1,test_scaffolds
Cc1ccnc(NC(=O)c2onc(-c3ccncc3)c2N)c1,test_scaffolds
Cc1ccc(NC(=O)c2onc(-c3ccncc3)c2N)nc1,test_scaffolds
Cc1nc(NC(=O)c2onc(C#N)c2N)sc1C,test_scaffolds
COC(=O)c1sc(NC(=O)c2onc(C#N)c2N)nc1C,test_scaffolds
CCOC(=O)c1noc(C(=O)Nc2nc(C)cs2)c1N,test_scaffolds
CCOC(=O)c1noc(C(=O)Nc2cccnc2)c1N,test_scaffolds
CCOC(=O)c1noc(C(=O)Nc2nc(C)c(C)s2)c1N,test_scaffolds
CCOC(=O)c1noc(C(=O)Nc2nccs2)c1N,test_scaffolds
Cc1csc(NC(=O)c2onc(S(C)(=O)=O)c2N)n1,test_scaffolds
CS(=O)(=O)c1noc(C(=O)Nc2cccnc2)c1N,test_scaffolds
CS(=O)(=O)c1noc(C(=O)Nc2nccs2)c1N,test_scaffolds
CCS(=O)(=O)c1noc(C(=O)Nc2cccnc2)c1N,test_scaffolds
CCS(=O)(=O)c1noc(C(=O)Nc2nccs2)c1N,test_scaffolds
CC(C)S(=O)(=O)c1noc(C(=O)Nc2cccnc2)c1N,test_scaffolds
CCCS(=O)(=O)c1noc(C(=O)Nc2cccnc2)c1N,test_scaffolds
COC(=O)c1noc(C(=O)Nc2nc(C)cs2)c1N,test_scaffolds
COC(=O)c1noc(C(=O)Nc2cccnc2)c1N,test_scaffolds
COC(=O)c1noc(C(=O)Nc2nc(C)c(C)s2)c1N,test_scaffolds
COC(=O)c1noc(C(=O)Nc2nccs2)c1N,test_scaffolds
Cc1ccccc1-c1nsc(C(=O)N2CCCC2)c1N,test_scaffolds
Cc1cccc(-c2nsc(C(=O)N3CCCC3)c2N)c1,test_scaffolds
Nc1c(-c2ccccc2F)nsc1C(=O)N1CCCC1,test_scaffolds
Nc1c(-c2cccc(F)c2)nsc1C(=O)N1CCCC1,test_scaffolds
Cc1ccc2cc(C(=O)NC(C)(C)C#N)c(C)nc2c1,test_scaffolds
Nc1c(-c2ccc(F)cc2)nsc1C(=O)N1CCCC1,test_scaffolds
Nc1c(-c2ccccc2Cl)nsc1C(=O)N1CCCC1,test_scaffolds
Nc1c(-c2cccc(Cl)c2)nsc1C(=O)N1CCCC1,test_scaffolds
Nc1c(-c2ccc(Cl)cc2)nsc1C(=O)N1CCCC1,test_scaffolds
COc1ccccc1-c1nsc(C(=O)N2CCCC2)c1N,test_scaffolds
COc1cccc(-c2nsc(C(=O)N3CCCC3)c2N)c1,test_scaffolds
Nc1c(-c2ccccc2)nsc1C(=O)N1CCCC1,test_scaffolds
O=C(CCn1ccccc1=O)Nc1ccccc1-n1ccnc1,test_scaffolds
O=C(CCc1ccncc1)Nc1ccccc1-n1ccnc1,test_scaffolds
CC(C)CCCCNC(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
C=CCN(CC=C)C(=O)c1c(-c2ccccc2)cnnc1N,test_scaffolds
Nc1nncc(-c2ccccc2)c1C(=O)N1CCOCC1,test_scaffolds
CCCCN(C)C(=O)c1c(-c2ccccc2)cnnc1N,test_scaffolds
CCCN(CCC)C(=O)c1c(-c2ccccc2)cnnc1N,test_scaffolds
CCCCN(CC)C(=O)c1c(-c2ccccc2)cnnc1N,test_scaffolds
CCN(CC)C(=O)c1c(-c2ccccc2)cnnc1N,test_scaffolds
C=CCN(CC=C)C(=O)c1c(-c2ccc(C)cc2)cnnc1N,test_scaffolds
Cc1ccc(-c2cnnc(N)c2C(=O)N2CCOCC2)cc1,test_scaffolds
CCCCN(C)C(=O)c1c(-c2ccc(C)cc2)cnnc1N,test_scaffolds
CCN(CC)C(=O)c1c(-c2ccc(C)cc2)cnnc1N,test_scaffolds
CCc1ccc(-c2cnnc(N)c2C(=O)N(CC)CC)cc1,test_scaffolds
CCN(CC)C(=O)c1c(-c2ccc(C)cc2C)cnnc1N,test_scaffolds
CCN(CC)C(=O)c1c(-c2ccc(C)c(C)c2)cnnc1N,test_scaffolds
CCN(CC)C(=O)c1c(-c2cc(C)ccc2C)cnnc1N,test_scaffolds
CCN(CC)C(=O)c1c(-c2ccc(Cl)cc2)cnnc1N,test_scaffolds
Nc1nncc(-c2ccc(F)cc2)c1C(=O)N1CCOCC1,test_scaffolds
CCCCN(C)C(=O)c1c(-c2ccc(F)cc2)cnnc1N,test_scaffolds
CCN(CC)C(=O)c1c(-c2ccc(F)cc2)cnnc1N,test_scaffolds
CCN(CC)C(=O)c1c(-c2ccc(F)c(F)c2)cnnc1N,test_scaffolds
CCN(CC)C(=O)c1c(-c2ccc(F)cc2F)cnnc1N,test_scaffolds
CCN(CC)C(=O)c1c(-c2cc(F)ccc2F)cnnc1N,test_scaffolds
CCN(CC)C(=O)c1c(-c2cc(C)ccc2F)cnnc1N,test_scaffolds
CCN(CC)C(=O)c1c(-c2ccc(F)c(C)c2)cnnc1N,test_scaffolds
CCN(CC)C(=O)c1c(-c2ccccc2OC)cnnc1N,test_scaffolds
CCN(CC)C(=O)c1c(-c2cccc(OC)c2)cnnc1N,test_scaffolds
CCN(CC)C(=O)c1c(-c2ccc(OC)cc2)cnnc1N,test_scaffolds
CC1CCCCN1C(=O)c1c(-c2cccs2)cnnc1N,test_scaffolds
CC1CCCN(C(=O)c2c(-c3cccs3)cnnc2N)C1,test_scaffolds
CC1CCN(C(=O)c2c(-c3cccs3)cnnc2N)CC1,test_scaffolds
Nc1nncc(-c2cccs2)c1C(=O)N1CCCCC1,test_scaffolds
Nc1nncc(-c2cccs2)c1C(=O)N1CCCC1,test_scaffolds
C=CCN(CC=C)C(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
CCCCN(C)C(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
CCCN(CCC)C(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
CCCCN(CC)C(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
CCN(CC)C(=O)c1c(-c2ccccn2)cnnc1N,test_scaffolds
C=CCN(CC=C)C(=O)c1c(-c2ccncc2)cnnc1N,test_scaffolds
CCCCN(C)C(=O)c1c(-c2ccncc2)cnnc1N,test_scaffolds
CCCN(CCC)C(=O)c1c(-c2ccncc2)cnnc1N,test_scaffolds
CCCCN(CC)C(=O)c1c(-c2ccncc2)cnnc1N,test_scaffolds
CCN(CC)C(=O)c1c(-c2ccncc2)cnnc1N,test_scaffolds
C=CCN(CC=C)C(=O)Cc1nc2cc(N)ccc2o1,test_scaffolds
CCN(CCO)C(=O)Cc1nc2cc(N)ccc2o1,test_scaffolds
CCCCN(C)C(=O)Cc1nc2cc(N)ccc2o1,test_scaffolds
Nc1ccc2oc(CC(=O)N(CCO)CCO)nc2c1,test_scaffolds
CCCN(CCC)C(=O)Cc1nc2cc(N)ccc2o1,test_scaffolds
CCCCN(CC)C(=O)Cc1nc2cc(N)ccc2o1,test_scaffolds
C=CCN(CC=C)C(=O)Cc1nc2ccc(N)cc2o1,test_scaffolds
CCN(CCO)C(=O)Cc1nc2ccc(N)cc2o1,test_scaffolds
CCCCN(C)C(=O)Cc1nc2ccc(N)cc2o1,test_scaffolds
Nc1ccc2nc(CC(=O)N(CCO)CCO)oc2c1,test_scaffolds
CCCN(CCC)C(=O)Cc1nc2ccc(N)cc2o1,test_scaffolds
CCCCN(CC)C(=O)Cc1nc2ccc(N)cc2o1,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1cc2cnn(C)c2nc1N,test_scaffolds
CN(Cc1ccccc1)C(=O)c1cc2cnn(C)c2nc1N,test_scaffolds
CCn1ncc2cc(C(=O)N(C)Cc3ccccc3)c(N)nc21,test_scaffolds
Cc1nn(C)c2nc(N)c(C(=O)N(C)Cc3ccccc3)cc12,test_scaffolds
CCN(CC)C(=O)c1cc2cnn(-c3ccccc3)c2nc1N,test_scaffolds
CCc1cccc(CC)c1NC(=O)c1cnc(C)nc1N,test_scaffolds
Cc1ncc(C(=O)Nc2c(C)cccc2C)c(N)n1,test_scaffolds
CCOc1ccccc1NC(=O)c1cnc(C)nc1N,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)c1cnc(C)nc1N,test_scaffolds
Cc1ncc(C(=O)Nc2cc(Cl)ccc2Cl)c(N)n1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cnc(C)nc2N)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)c1cnc(C)nc1N,test_scaffolds
Cc1ncc(C(=O)Nc2ccc(F)c(Cl)c2)c(N)n1,test_scaffolds
COc1ccc(NC(=O)c2cnc(C)nc2N)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1cnc(C)nc1N,test_scaffolds
CCC(C)c1ccccc1NC(=O)c1cnc(C)nc1N,test_scaffolds
Cc1ncc(C(=O)Nc2ccccc2C(F)(F)F)c(N)n1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1cnc(C)nc1N,test_scaffolds
CCCCc1ccc(NC(=O)c2cnc(C)nc2N)cc1,test_scaffolds
Cc1ncc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(N)n1,test_scaffolds
Cc1ncc(C(=O)Nc2c(F)cccc2F)c(N)n1,test_scaffolds
Cc1ncc(C(=O)Nc2ccc(F)c(F)c2F)c(N)n1,test_scaffolds
Cc1ncc(C(=O)Nc2ccc(F)c(F)c2)c(N)n1,test_scaffolds
CCc1ccc(NC(=O)c2cnc(C)nc2N)cc1,test_scaffolds
Cc1ncc(C(=O)Nc2ccc(C)c(C)c2)c(N)n1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cnc(C)nc2N)c1,test_scaffolds
COc1ccc(NC(=O)c2cnc(C)nc2N)cc1,test_scaffolds
Cc1ncc(C(=O)Nc2ccc(C(C)C)cc2)c(N)n1,test_scaffolds
Cc1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(N)n1,test_scaffolds
Cc1ncc(C(=O)Nc2ccc(F)cc2F)c(N)n1,test_scaffolds
Cc1ncc(C(=O)Nc2cc(F)ccc2F)c(N)n1,test_scaffolds
CCCOc1ccc(NC(=O)c2cnc(C)nc2N)cc1,test_scaffolds
Cc1ncc(C(=O)Nc2ccccc2Br)c(N)n1,test_scaffolds
Cc1ncc(C(=O)Nc2cccc(Br)c2)c(N)n1,test_scaffolds
COc1ccc(NC(=O)c2cnc(C)nc2N)c(OC)c1,test_scaffolds
Cc1ncc(C(=O)Nc2ccc(Cl)cc2)c(N)n1,test_scaffolds
Cc1ncc(C(=O)Nc2ccccc2Cl)c(N)n1,test_scaffolds
Cc1ncc(C(=O)Nc2cc(Cl)ccc2C)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2c(CC)cccc2CC)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2c(C)cccc2C)c(N)n1,test_scaffolds
CCOc1ccccc1NC(=O)c1cnc(CC)nc1N,test_scaffolds
CCc1ncc(C(=O)Nc2cc(C)ccc2C)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2c(C)cccc2CC)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(F)c(Cl)c2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(OC)c(Cl)c2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2cc(Cl)ccc2OC)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccccc2C(C)CC)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccccc2C(F)(F)F)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2cc(C)ccc2OC)c(N)n1,test_scaffolds
CCCCc1ccc(NC(=O)c2cnc(CC)nc2N)cc1,test_scaffolds
CCc1ncc(C(=O)Nc2c(F)cccc2F)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(F)c(F)c2F)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(F)c(F)c2)c(N)n1,test_scaffolds
CCc1ccc(NC(=O)c2cnc(CC)nc2N)cc1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(C)c(C)c2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2cc(C)cc(C)c2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(OC)cc2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(C(C)C)cc2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(F)cc2F)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2cc(F)ccc2F)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccccc2F)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2cccc(C)c2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(F)cc2)c(N)n1,test_scaffolds
CCCOc1ccc(NC(=O)c2cnc(CC)nc2N)cc1,test_scaffolds
CCc1ncc(C(=O)Nc2cccc(F)c2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(OC)cc2OC)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(Cl)cc2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccccc2Cl)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2cc(Cl)ccc2C)c(N)n1,test_scaffolds
Cc1cccc(C)c1NC(=O)c1cnc(C(C)C)nc1N,test_scaffolds
CCOc1ccccc1NC(=O)c1cnc(C(C)C)nc1N,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cnc(C(C)C)nc2N)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)c1cnc(C(C)C)nc1N,test_scaffolds
CC(C)c1ncc(C(=O)Nc2ccc(F)c(Cl)c2)c(N)n1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1cnc(C(C)C)nc1N,test_scaffolds
CC(C)c1ncc(C(=O)Nc2c(F)cccc2F)c(N)n1,test_scaffolds
CC(C)c1ncc(C(=O)Nc2ccc(F)c(F)c2F)c(N)n1,test_scaffolds
CC(C)c1ncc(C(=O)Nc2ccc(F)c(F)c2)c(N)n1,test_scaffolds
CCc1ccc(NC(=O)c2cnc(C(C)C)nc2N)cc1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(C(C)C)nc2N)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cnc(C(C)C)nc2N)c1,test_scaffolds
COc1ccc(NC(=O)c2cnc(C(C)C)nc2N)cc1,test_scaffolds
CC(C)c1ccc(NC(=O)c2cnc(C(C)C)nc2N)cc1,test_scaffolds
CC(C)c1ncc(C(=O)Nc2ccc(F)cc2F)c(N)n1,test_scaffolds
CC(C)c1ncc(C(=O)Nc2cc(F)ccc2F)c(N)n1,test_scaffolds
CC(C)c1ncc(C(=O)Nc2ccccc2F)c(N)n1,test_scaffolds
Cc1cccc(NC(=O)c2cnc(C(C)C)nc2N)c1,test_scaffolds
CC(C)c1ncc(C(=O)Nc2ccc(F)cc2)c(N)n1,test_scaffolds
CC(C)c1ncc(C(=O)Nc2cccc(F)c2)c(N)n1,test_scaffolds
CC(C)c1ncc(C(=O)Nc2ccc(Cl)cc2)c(N)n1,test_scaffolds
CC(C)c1ncc(C(=O)Nc2ccccc2Cl)c(N)n1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)c1cnc(C(C)C)nc1N,test_scaffolds
CCCc1ncc(C(=O)Nc2c(C)cccc2C)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccccc2OCC)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2cc(C)ccc2C)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2c(C)cccc2CC)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccc(F)c(Cl)c2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2cc(C)ccc2OC)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2c(F)cccc2F)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccc(F)c(F)c2F)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccc(F)c(F)c2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccc(CC)cc2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccc(C)c(C)c2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2cc(C)cc(C)c2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccc(OC)cc2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccc(C(C)C)cc2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccc(F)cc2F)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2cc(F)ccc2F)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccccc2F)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2cccc(C)c2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccc(F)cc2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2cccc(F)c2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccc(Cl)cc2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccccc2Cl)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2cc(Cl)ccc2C)c(N)n1,test_scaffolds
Cc1cccc(C)c1NC(=O)c1cnc(C(C)(C)C)nc1N,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cnc(C(C)(C)C)nc2N)c1,test_scaffolds
CC(C)(C)c1ncc(C(=O)Nc2c(F)cccc2F)c(N)n1,test_scaffolds
CC(C)(C)c1ncc(C(=O)Nc2ccc(F)c(F)c2)c(N)n1,test_scaffolds
CCc1ccc(NC(=O)c2cnc(C(C)(C)C)nc2N)cc1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(C(C)(C)C)nc2N)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cnc(C(C)(C)C)nc2N)c1,test_scaffolds
COc1ccc(NC(=O)c2cnc(C(C)(C)C)nc2N)cc1,test_scaffolds
CC(C)(C)c1ncc(C(=O)Nc2ccc(F)cc2F)c(N)n1,test_scaffolds
CC(C)(C)c1ncc(C(=O)Nc2cc(F)ccc2F)c(N)n1,test_scaffolds
CC(C)(C)c1ncc(C(=O)Nc2ccccc2F)c(N)n1,test_scaffolds
Cc1cccc(NC(=O)c2cnc(C(C)(C)C)nc2N)c1,test_scaffolds
CC(C)(C)c1ncc(C(=O)Nc2ccc(F)cc2)c(N)n1,test_scaffolds
CC(C)(C)c1ncc(C(=O)Nc2cccc(F)c2)c(N)n1,test_scaffolds
CC(C)(C)c1ncc(C(=O)Nc2ccc(Cl)cc2)c(N)n1,test_scaffolds
CC(C)(C)c1ncc(C(=O)Nc2ccccc2Cl)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2c(C)cccc2C)c(N)n1,test_scaffolds
CCOc1ccccc1NC(=O)c1cnc(COC)nc1N,test_scaffolds
COCc1ncc(C(=O)Nc2cc(C)ccc2C)c(N)n1,test_scaffolds
CCc1cccc(C)c1NC(=O)c1cnc(COC)nc1N,test_scaffolds
COCc1ncc(C(=O)Nc2cc(C)ccc2OC)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2c(F)cccc2F)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2ccc(F)c(F)c2)c(N)n1,test_scaffolds
CCc1ccc(NC(=O)c2cnc(COC)nc2N)cc1,test_scaffolds
COCc1ncc(C(=O)Nc2ccc(C)c(C)c2)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2cc(C)cc(C)c2)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2ccc(OC)cc2)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2ccc(C(C)C)cc2)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2ccc(F)cc2F)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2cc(F)ccc2F)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2ccccc2F)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2cccc(C)c2)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2ccc(F)cc2)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2cccc(F)c2)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2ccc(Cl)cc2)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2ccccc2Cl)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2cc(Cl)ccc2C)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2c(C)cccc2C)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2cc(C)ccc2C)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2c(F)cccc2F)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2ccc(F)c(F)c2)c(N)n1,test_scaffolds
CCc1ccc(NC(=O)c2cnc(CCOC)nc2N)cc1,test_scaffolds
COCCc1ncc(C(=O)Nc2ccc(C)c(C)c2)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2cc(C)cc(C)c2)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2ccc(OC)cc2)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2ccc(F)cc2F)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2cc(F)ccc2F)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2ccccc2F)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2cccc(C)c2)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2ccc(F)cc2)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2cccc(F)c2)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2ccc(Cl)cc2)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2ccccc2Cl)c(N)n1,test_scaffolds
Cc1cccc(C)c1NC(=O)c1cnc(CC(C)C)nc1N,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cnc(CC(C)C)nc2N)c1,test_scaffolds
CC(C)Cc1ncc(C(=O)Nc2c(F)cccc2F)c(N)n1,test_scaffolds
CC(C)Cc1ncc(C(=O)Nc2ccc(F)c(F)c2)c(N)n1,test_scaffolds
CCc1ccc(NC(=O)c2cnc(CC(C)C)nc2N)cc1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(CC(C)C)nc2N)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cnc(CC(C)C)nc2N)c1,test_scaffolds
COc1ccc(NC(=O)c2cnc(CC(C)C)nc2N)cc1,test_scaffolds
CC(C)Cc1ncc(C(=O)Nc2ccc(F)cc2F)c(N)n1,test_scaffolds
CC(C)Cc1ncc(C(=O)Nc2cc(F)ccc2F)c(N)n1,test_scaffolds
CC(C)Cc1ncc(C(=O)Nc2ccccc2F)c(N)n1,test_scaffolds
Cc1cccc(NC(=O)c2cnc(CC(C)C)nc2N)c1,test_scaffolds
CC(C)Cc1ncc(C(=O)Nc2ccc(F)cc2)c(N)n1,test_scaffolds
CC(C)Cc1ncc(C(=O)Nc2cccc(F)c2)c(N)n1,test_scaffolds
CC(C)Cc1ncc(C(=O)Nc2ccc(Cl)cc2)c(N)n1,test_scaffolds
CC(C)Cc1ncc(C(=O)Nc2ccccc2Cl)c(N)n1,test_scaffolds
Cc1cccc(C)c1NC(=O)c1cnc(N(C)C)nc1N,test_scaffolds
CCOc1ccccc1NC(=O)c1cnc(N(C)C)nc1N,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cnc(N(C)C)nc2N)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)c1cnc(N(C)C)nc1N,test_scaffolds
CN(C)c1ncc(C(=O)Nc2ccc(F)c(Cl)c2)c(N)n1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1cnc(N(C)C)nc1N,test_scaffolds
CN(C)c1ncc(C(=O)Nc2c(F)cccc2F)c(N)n1,test_scaffolds
CN(C)c1ncc(C(=O)Nc2ccc(F)c(F)c2)c(N)n1,test_scaffolds
CCc1ccc(NC(=O)c2cnc(N(C)C)nc2N)cc1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(N(C)C)nc2N)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cnc(N(C)C)nc2N)c1,test_scaffolds
COc1ccc(NC(=O)c2cnc(N(C)C)nc2N)cc1,test_scaffolds
CC(C)c1ccc(NC(=O)c2cnc(N(C)C)nc2N)cc1,test_scaffolds
CN(C)c1ncc(C(=O)Nc2ccc(F)cc2F)c(N)n1,test_scaffolds
CN(C)c1ncc(C(=O)Nc2cc(F)ccc2F)c(N)n1,test_scaffolds
CN(C)c1ncc(C(=O)Nc2ccccc2F)c(N)n1,test_scaffolds
Cc1cccc(NC(=O)c2cnc(N(C)C)nc2N)c1,test_scaffolds
CN(C)c1ncc(C(=O)Nc2ccc(F)cc2)c(N)n1,test_scaffolds
CN(C)c1ncc(C(=O)Nc2cccc(F)c2)c(N)n1,test_scaffolds
CN(C)c1ncc(C(=O)Nc2ccc(Cl)cc2)c(N)n1,test_scaffolds
CN(C)c1ncc(C(=O)Nc2ccccc2Cl)c(N)n1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)c1cnc(N(C)C)nc1N,test_scaffolds
CCN(CC)c1ncc(C(=O)Nc2ccccc2F)c(N)n1,test_scaffolds
CCN(CC)c1ncc(C(=O)Nc2cccc(C)c2)c(N)n1,test_scaffolds
CCN(CC)c1ncc(C(=O)Nc2ccc(F)cc2)c(N)n1,test_scaffolds
CCN(CC)c1ncc(C(=O)Nc2cccc(F)c2)c(N)n1,test_scaffolds
Cc1cccc(C)c1NC(=O)c1cc2c(nc1N)CCCCC2,test_scaffolds
Nc1nc2c(cc1C(=O)Nc1ccccc1F)CCCCC2,test_scaffolds
Nc1nc2c(cc1C(=O)Nc1ccc(F)cc1)CCCCC2,test_scaffolds
Nc1nc2c(cc1C(=O)Nc1cccc(F)c1)CCCCC2,test_scaffolds
Cc1cccc(C)c1NC(=O)c1onc(-c2cccnc2)c1N,test_scaffolds
Cc1ccc(C)c(NC(=O)c2onc(-c3cccnc3)c2N)c1,test_scaffolds
COc1cccc(NC(=O)c2onc(-c3cccnc3)c2N)c1,test_scaffolds
CCc1ccc(NC(=O)c2onc(-c3cccnc3)c2N)cc1,test_scaffolds
Cc1ccc(NC(=O)c2onc(-c3cccnc3)c2N)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)c2onc(-c3cccnc3)c2N)c1,test_scaffolds
COc1ccc(NC(=O)c2onc(-c3cccnc3)c2N)cc1,test_scaffolds
Nc1c(-c2cccnc2)noc1C(=O)Nc1ccccc1F,test_scaffolds
Cc1cccc(NC(=O)c2onc(-c3cccnc3)c2N)c1,test_scaffolds
Nc1c(-c2cccnc2)noc1C(=O)Nc1ccc(F)cc1,test_scaffolds
Nc1c(-c2cccnc2)noc1C(=O)Nc1cccc(F)c1,test_scaffolds
Cc1ncc(C(=O)Nc2cccc(Cl)c2Cl)c(N)n1,test_scaffolds
CSc1cccc(NC(=O)c2cnc(C)nc2N)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(C)nc2N)c(C)c1,test_scaffolds
Cc1ncc(C(=O)Nc2ccc(Cl)cc2Cl)c(N)n1,test_scaffolds
Cc1ncc(C(=O)Nc2ccc(Br)cc2)c(N)n1,test_scaffolds
Cc1ncc(C(=O)Nc2ccc(Cl)cc2C)c(N)n1,test_scaffolds
Cc1ncc(C(=O)Nc2ccc(Cl)c(Cl)c2)c(N)n1,test_scaffolds
Cc1ncc(C(=O)Nc2ccc(C)c(Cl)c2)c(N)n1,test_scaffolds
COc1ccccc1NC(=O)c1cnc(C)nc1N,test_scaffolds
CCCCOc1ccc(NC(=O)c2cnc(C)nc2N)cc1,test_scaffolds
Cc1ncc(C(=O)Nc2cccc(N(C)C)c2)c(N)n1,test_scaffolds
Cc1ncc(C(=O)Nc2cccc(Cl)c2)c(N)n1,test_scaffolds
Cc1ncc(C(=O)Nc2ccccc2C(C)(C)C)c(N)n1,test_scaffolds
CCc1ccccc1NC(=O)c1cnc(C)nc1N,test_scaffolds
Cc1ncc(C(=O)Nc2cccc(C)c2C)c(N)n1,test_scaffolds
CCOc1ccc(NC(=O)c2cnc(C)nc2N)cc1,test_scaffolds
Cc1ncc(C(=O)Nc2cccc(C(F)(F)F)c2)c(N)n1,test_scaffolds
Cc1cc(C)c(NC(=O)c2cnc(C)nc2N)c(C)c1,test_scaffolds
Cc1ncc(C(=O)Nc2cccc(Cl)c2C)c(N)n1,test_scaffolds
Cc1cc(C)c(NC(=O)c2cnc(C)nc2N)c(Cl)c1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(C)cc2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2cccc(SC)c2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(C)cc2C)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(Cl)cc2C)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccc(C)c(Cl)c2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccccc2OC)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccccc2C)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2cccc(N(C)C)c2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2cccc(Cl)c2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccccc2C(C)(C)C)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2ccccc2CC)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2cccc(C)c2C)c(N)n1,test_scaffolds
CCOc1ccc(NC(=O)c2cnc(CC)nc2N)cc1,test_scaffolds
CCc1ncc(C(=O)Nc2cccc(C(F)(F)F)c2)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2c(C)cc(C)cc2C)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2cccc(Cl)c2C)c(N)n1,test_scaffolds
CCc1ncc(C(=O)Nc2c(C)cc(C)cc2Cl)c(N)n1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(C(C)C)nc2N)cc1,test_scaffolds
CSc1cccc(NC(=O)c2cnc(C(C)C)nc2N)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(C(C)C)nc2N)c(C)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)c1cnc(C(C)C)nc1N,test_scaffolds
Cc1ccc(NC(=O)c2cnc(C(C)C)nc2N)cc1Cl,test_scaffolds
COc1ccccc1NC(=O)c1cnc(C(C)C)nc1N,test_scaffolds
Cc1ccccc1NC(=O)c1cnc(C(C)C)nc1N,test_scaffolds
CC(C)c1ncc(C(=O)Nc2cccc(N(C)C)c2)c(N)n1,test_scaffolds
CC(C)c1ncc(C(=O)Nc2cccc(Cl)c2)c(N)n1,test_scaffolds
CC(C)c1ncc(C(=O)Nc2ccccc2)c(N)n1,test_scaffolds
CCc1ccccc1NC(=O)c1cnc(C(C)C)nc1N,test_scaffolds
Cc1cccc(NC(=O)c2cnc(C(C)C)nc2N)c1C,test_scaffolds
CCOc1ccc(NC(=O)c2cnc(C(C)C)nc2N)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)c2cnc(C(C)C)nc2N)c(C)c1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)c1cnc(C(C)C)nc1N,test_scaffolds
CCCc1ncc(C(=O)Nc2ccc(C)cc2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2cccc(SC)c2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccc(C)cc2C)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccc(Cl)cc2C)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccc(C)c(Cl)c2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccccc2OC)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccccc2C)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2cccc(N(C)C)c2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2cccc(Cl)c2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccccc2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccccc2CC)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2cccc(C)c2C)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2ccc(OCC)cc2)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2c(C)cc(C)cc2C)c(N)n1,test_scaffolds
CCCc1ncc(C(=O)Nc2cccc(Cl)c2C)c(N)n1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(C(C)(C)C)nc2N)cc1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(C(C)(C)C)nc2N)c(C)c1,test_scaffolds
COc1ccccc1NC(=O)c1cnc(C(C)(C)C)nc1N,test_scaffolds
Cc1ccccc1NC(=O)c1cnc(C(C)(C)C)nc1N,test_scaffolds
CC(C)(C)c1ncc(C(=O)Nc2cccc(Cl)c2)c(N)n1,test_scaffolds
CC(C)(C)c1ncc(C(=O)Nc2ccccc2)c(N)n1,test_scaffolds
CCc1ccccc1NC(=O)c1cnc(C(C)(C)C)nc1N,test_scaffolds
Cc1cccc(NC(=O)c2cnc(C(C)(C)C)nc2N)c1C,test_scaffolds
COCc1ncc(C(=O)Nc2ccc(C)cc2)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2cccc(SC)c2)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2ccc(C)cc2C)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2ccc(Cl)cc2C)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2ccc(C)c(Cl)c2)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2ccccc2OC)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2ccccc2C)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2cccc(N(C)C)c2)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2cccc(Cl)c2)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2ccccc2)c(N)n1,test_scaffolds
CCc1ccccc1NC(=O)c1cnc(COC)nc1N,test_scaffolds
COCc1ncc(C(=O)Nc2cccc(C)c2C)c(N)n1,test_scaffolds
CCOc1ccc(NC(=O)c2cnc(COC)nc2N)cc1,test_scaffolds
COCc1ncc(C(=O)Nc2c(C)cc(C)cc2C)c(N)n1,test_scaffolds
COCc1ncc(C(=O)Nc2cccc(Cl)c2C)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2ccc(C)cc2)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2ccc(C)cc2C)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2ccccc2OC)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2ccccc2C)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2cccc(Cl)c2)c(N)n1,test_scaffolds
COCCc1ncc(C(=O)Nc2ccccc2)c(N)n1,test_scaffolds
CCc1ccccc1NC(=O)c1cnc(CCOC)nc1N,test_scaffolds
COCCc1ncc(C(=O)Nc2cccc(C)c2C)c(N)n1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(CC(C)C)nc2N)cc1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(CC(C)C)nc2N)c(C)c1,test_scaffolds
COc1ccccc1NC(=O)c1cnc(CC(C)C)nc1N,test_scaffolds
Cc1ccccc1NC(=O)c1cnc(CC(C)C)nc1N,test_scaffolds
CC(C)Cc1ncc(C(=O)Nc2cccc(Cl)c2)c(N)n1,test_scaffolds
CC(C)Cc1ncc(C(=O)Nc2ccccc2)c(N)n1,test_scaffolds
CCc1ccccc1NC(=O)c1cnc(CC(C)C)nc1N,test_scaffolds
Cc1cccc(NC(=O)c2cnc(CC(C)C)nc2N)c1C,test_scaffolds
Cc1ccc(NC(=O)c2cnc(N(C)C)nc2N)cc1,test_scaffolds
CSc1cccc(NC(=O)c2cnc(N(C)C)nc2N)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnc(N(C)C)nc2N)c(C)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)c1cnc(N(C)C)nc1N,test_scaffolds
Cc1ccc(NC(=O)c2cnc(N(C)C)nc2N)cc1Cl,test_scaffolds
COc1ccccc1NC(=O)c1cnc(N(C)C)nc1N,test_scaffolds
Cc1ccccc1NC(=O)c1cnc(N(C)C)nc1N,test_scaffolds
CN(C)c1cccc(NC(=O)c2cnc(N(C)C)nc2N)c1,test_scaffolds
CN(C)c1ncc(C(=O)Nc2cccc(Cl)c2)c(N)n1,test_scaffolds
CN(C)c1ncc(C(=O)Nc2ccccc2)c(N)n1,test_scaffolds
CCc1ccccc1NC(=O)c1cnc(N(C)C)nc1N,test_scaffolds
Cc1cccc(NC(=O)c2cnc(N(C)C)nc2N)c1C,test_scaffolds
CCOc1ccc(NC(=O)c2cnc(N(C)C)nc2N)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)c2cnc(N(C)C)nc2N)c(C)c1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)c1cnc(N(C)C)nc1N,test_scaffolds
CCN(CC)c1ncc(C(=O)Nc2ccc(C)cc2)c(N)n1,test_scaffolds
CCN(CC)c1ncc(C(=O)Nc2ccccc2C)c(N)n1,test_scaffolds
CCN(CC)c1ncc(C(=O)Nc2ccccc2)c(N)n1,test_scaffolds
CCCn1c(C)cc(C(=O)CN2CCN(C(=O)COC)CC2)c1C,test_scaffolds
Cc1ccc(C(=O)Nc2cccc3cccnc23)c(N)n1,test_scaffolds
COCC(=O)N1CCN(C(C)C(=O)Nc2oc(C)c(C)c2C#N)CC1,test_scaffolds
CC(C)c1ccc(C(=O)Nc2cccc3cccnc23)c(N)n1,test_scaffolds
Nc1nc2c(cc1C(=O)Nc1ccccc1)CCCCC2,test_scaffolds
Cc1ccc(NC(=O)c2onc(-c3cccnc3)c2N)cc1,test_scaffolds
Cc1ccc(NC(=O)c2onc(-c3cccnc3)c2N)c(C)c1,test_scaffolds
COc1ccccc1NC(=O)c1onc(-c2cccnc2)c1N,test_scaffolds
Cc1ccccc1NC(=O)c1onc(-c2cccnc2)c1N,test_scaffolds
Nc1c(-c2cccnc2)noc1C(=O)Nc1ccccc1,test_scaffolds
CCc1ccccc1NC(=O)c1onc(-c2cccnc2)c1N,test_scaffolds
Cc1cccc(NC(=O)c2onc(-c3cccnc3)c2N)c1C,test_scaffolds
COCC(=O)N1CCN(CC(=O)NCc2sccc2C)CC1,test_scaffolds
CC1Cc2ccccc2N1C(=O)Cc1nc2cc(N)ccc2o1,test_scaffolds
Nc1ccc2oc(CC(=O)N3CCc4ccccc43)nc2c1,test_scaffolds
CC1Cc2ccccc2N1C(=O)Cc1nc2ccc(N)cc2o1,test_scaffolds
Nc1ccc2nc(CC(=O)N3CCc4ccccc43)oc2c1,test_scaffolds
Nc1c(-c2ccncc2)nsc1C(=O)Nc1ncccn1,test_scaffolds
CCCc1nnc(NC(=O)c2snc(C#N)c2N)s1,test_scaffolds
CCc1nnc(NC(=O)c2snc(C#N)c2N)s1,test_scaffolds
COCc1nnc(NC(=O)c2snc(C#N)c2N)s1,test_scaffolds
Cc1nnc(NC(=O)c2snc(C#N)c2N)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2snc(C#N)c2N)s1,test_scaffolds
COC(=O)c1nsc(C(=O)Nc2nnc(C)s2)c1N,test_scaffolds
Cc1cc(NC(=O)c2c(-c3ccccc3)cnnc2N)no1,test_scaffolds
Cc1ccc(-c2cnnc(N)c2C(=O)Nc2cc(C)on2)cc1,test_scaffolds
Cc1cc(NC(=O)c2c(-c3cccnc3)cnnc2N)no1,test_scaffolds
Nc1ccc2oc(CC(=O)Nc3ccccn3)nc2c1,test_scaffolds
Cc1cccnc1NC(=O)Cc1nc2cc(N)ccc2o1,test_scaffolds
Nc1ccc2oc(CC(=O)Nc3ccc(Cl)cn3)nc2c1,test_scaffolds
Cc1cccc(NC(=O)Cc2nc3cc(N)ccc3o2)n1,test_scaffolds
Cc1ccnc(NC(=O)Cc2nc3cc(N)ccc3o2)c1,test_scaffolds
Cc1ccc(NC(=O)Cc2nc3cc(N)ccc3o2)nc1,test_scaffolds
Cc1oc(NC(=O)Cc2nc3cc(N)ccc3o2)c(C#N)c1C,test_scaffolds
Nc1ccc2nc(CC(=O)Nc3ccccn3)oc2c1,test_scaffolds
Cc1cccnc1NC(=O)Cc1nc2ccc(N)cc2o1,test_scaffolds
Nc1ccc2nc(CC(=O)Nc3ccc(Cl)cn3)oc2c1,test_scaffolds
Cc1cccc(NC(=O)Cc2nc3ccc(N)cc3o2)n1,test_scaffolds
Cc1ccnc(NC(=O)Cc2nc3ccc(N)cc3o2)c1,test_scaffolds
Cc1ccc(NC(=O)Cc2nc3ccc(N)cc3o2)nc1,test_scaffolds
Cc1oc(NC(=O)Cc2nc3ccc(N)cc3o2)c(C#N)c1C,test_scaffolds
NC(c1cccs1)c1c(-c2ccccc2)cn[nH]c1=O,test_scaffolds
Cc1ccc(-c2cn[nH]c(=O)c2C(N)c2cccs2)cc1,test_scaffolds
NC(c1cccs1)c1c(-c2ccc(F)cc2)cn[nH]c1=O,test_scaffolds
O=c1[nH]ncc(-c2ccc3ccccc3c2)c1CO,test_scaffolds
O=c1[nH]ncc(-c2ccc3c(c2)OCCCO3)c1CO,test_scaffolds
N#CCc1c(-c2ccc3c(c2)OCCCO3)cn[nH]c1=O,test_scaffolds
Nc1c(-c2ccc3c(c2)OCCCO3)cn[nH]c1=O,test_scaffolds
NC(c1cccs1)c1c(-c2cccc(F)c2)cn[nH]c1=O,test_scaffolds
NC(c1ccc(F)cc1)c1c2c(n[nH]c1=O)CCCC2,test_scaffolds
NC(c1ccc(Cl)cc1)c1c2c(n[nH]c1=O)CCCC2,test_scaffolds
NC(c1cccs1)c1c2c(n[nH]c1=O)CCCC2,test_scaffolds
CNc1nc(-c2c3c(n[nH]c2=O)CCCC3)cs1,test_scaffolds
CCNc1nc(-c2c3c(n[nH]c2=O)CCCC3)cs1,test_scaffolds
CC(C)Nc1nc(-c2c3c(n[nH]c2=O)CCCC3)cs1,test_scaffolds
CCCNc1nc(-c2c3c(n[nH]c2=O)CCCC3)cs1,test_scaffolds
CCCCNc1nc(-c2c3c(n[nH]c2=O)CCCC3)cs1,test_scaffolds
CCC(C)Nc1nc(-c2c3c(n[nH]c2=O)CCCC3)cs1,test_scaffolds
CC(C)CNc1nc(-c2c3c(n[nH]c2=O)CCCC3)cs1,test_scaffolds
COCCNc1nc(-c2c3c(n[nH]c2=O)CCCC3)cs1,test_scaffolds
CC1CCc2n[nH]c(=O)c(C(N)c3ccc(Cl)cc3)c2C1,test_scaffolds
CC1CCc2n[nH]c(=O)c(C(N)c3cccs3)c2C1,test_scaffolds
CNc1nc(-c2c3c(n[nH]c2=O)CCC(C)C3)cs1,test_scaffolds
CCNc1nc(-c2c3c(n[nH]c2=O)CCC(C)C3)cs1,test_scaffolds
CC1CCc2n[nH]c(=O)c(-c3csc(NC(C)C)n3)c2C1,test_scaffolds
CCCNc1nc(-c2c3c(n[nH]c2=O)CCC(C)C3)cs1,test_scaffolds
Cn1ncc(-c2ccccc2)c(C(N)c2cccs2)c1=O,test_scaffolds
CNc1nnc(-c2c(-c3ccccc3)cnn(C)c2=O)s1,test_scaffolds
Cn1ncc(-c2ccc3ccccc3c2)c(CO)c1=O,test_scaffolds
Cn1ncc(-c2ccc3ccccc3c2)c(C#N)c1=O,test_scaffolds
Cn1ncc(-c2ccc3ccccc3c2)c(CC#N)c1=O,test_scaffolds
CC(=O)c1c(-c2ccc3ccccc3c2)cnn(C)c1=O,test_scaffolds
Cn1ncc(-c2ccc3ccccc3c2)c(N)c1=O,test_scaffolds
CCn1ncc(-c2ccc3ccccc3c2)c(CO)c1=O,test_scaffolds
CCn1ncc(-c2ccc3ccccc3c2)c(C#N)c1=O,test_scaffolds
CCn1ncc(-c2ccc3ccccc3c2)c(CC#N)c1=O,test_scaffolds
CCn1ncc(-c2ccc3ccccc3c2)c(C(C)=O)c1=O,test_scaffolds
CCn1ncc(-c2ccc3ccccc3c2)c(N)c1=O,test_scaffolds
CCCn1ncc(-c2ccc3ccccc3c2)c(CO)c1=O,test_scaffolds
CCCn1ncc(-c2ccc3ccccc3c2)c(N)c1=O,test_scaffolds
Cn1ncc(-c2ccc3c(c2)OCCCO3)c(CO)c1=O,test_scaffolds
Cn1ncc(-c2ccc3c(c2)OCCCO3)c(C#N)c1=O,test_scaffolds
Cn1ncc(-c2ccc3c(c2)OCCCO3)c(CC#N)c1=O,test_scaffolds
CC(=O)c1c(-c2ccc3c(c2)OCCCO3)cnn(C)c1=O,test_scaffolds
Cn1ncc(-c2ccc3c(c2)OCCCO3)c(N)c1=O,test_scaffolds
CCn1ncc(-c2ccc3c(c2)OCCCO3)c(CO)c1=O,test_scaffolds
CCn1ncc(-c2ccc3c(c2)OCCCO3)c(C#N)c1=O,test_scaffolds
CCn1ncc(-c2ccc3c(c2)OCCCO3)c(N)c1=O,test_scaffolds
CCCn1ncc(-c2ccc3c(c2)OCCCO3)c(N)c1=O,test_scaffolds
Cn1nc(-c2ccc3c(c2)OCO3)cc(CO)c1=O,test_scaffolds
Cn1nc(-c2ccc3c(c2)OCO3)cc(C#N)c1=O,test_scaffolds
Cn1nc(-c2ccc3c(c2)OCO3)cc(CC#N)c1=O,test_scaffolds
CC(=O)c1cc(-c2ccc3c(c2)OCO3)nn(C)c1=O,test_scaffolds
CCn1nc(-c2ccc3c(c2)OCO3)cc(CO)c1=O,test_scaffolds
CCn1nc(-c2ccc3c(c2)OCO3)cc(C#N)c1=O,test_scaffolds
CCn1nc(-c2ccc3c(c2)OCO3)cc(CC#N)c1=O,test_scaffolds
CCn1nc(-c2ccc3c(c2)OCO3)cc(C(C)=O)c1=O,test_scaffolds
CCn1nc(-c2ccc3c(c2)OCO3)cc(N)c1=O,test_scaffolds
CCCn1nc(-c2ccc3c(c2)OCO3)cc(CO)c1=O,test_scaffolds
CCCn1nc(-c2ccc3c(c2)OCO3)cc(C#N)c1=O,test_scaffolds
CCCn1nc(-c2ccc3c(c2)OCO3)cc(CC#N)c1=O,test_scaffolds
CCCn1nc(-c2ccc3c(c2)OCO3)cc(C(C)=O)c1=O,test_scaffolds
CCCn1nc(-c2ccc3c(c2)OCO3)cc(N)c1=O,test_scaffolds
CCCCn1nc(-c2ccc3c(c2)OCO3)cc(CO)c1=O,test_scaffolds
CCCCn1nc(-c2ccc3c(c2)OCO3)cc(C#N)c1=O,test_scaffolds
CCCCn1nc(-c2ccc3c(c2)OCO3)cc(N)c1=O,test_scaffolds
CC(C)CCn1nc(-c2ccc3c(c2)OCO3)cc(N)c1=O,test_scaffolds
Cn1nc(-c2ccncc2)cc(C(N)c2ccccc2)c1=O,test_scaffolds
Cc1ccc(C(N)c2cc(-c3ccncc3)nn(C)c2=O)cc1,test_scaffolds
Cn1nc(-c2ccncc2)cc(C(N)c2ccc(F)cc2)c1=O,test_scaffolds
CCn1nc(-c2ccncc2)cc(C(N)c2ccccc2)c1=O,test_scaffolds
CCCn1nc(-c2ccncc2)cc(CC#N)c1=O,test_scaffolds
CCCn1nc(-c2ccncc2)cc(C(C)=O)c1=O,test_scaffolds
CCCCn1nc(-c2ccncc2)cc(CO)c1=O,test_scaffolds
CCCCn1nc(-c2ccncc2)cc(C#N)c1=O,test_scaffolds
CCCCn1nc(-c2ccncc2)cc(CC#N)c1=O,test_scaffolds
CCCCn1nc(-c2ccncc2)cc(C(C)=O)c1=O,test_scaffolds
CC(C)CCn1nc(-c2ccncc2)cc(CO)c1=O,test_scaffolds
CC(C)CCn1nc(-c2ccncc2)cc(C#N)c1=O,test_scaffolds
CC(C)CCn1nc(-c2ccncc2)cc(CC#N)c1=O,test_scaffolds
CC(=O)c1cc(-c2ccncc2)nn(CCC(C)C)c1=O,test_scaffolds
CC(C)CCn1nc(-c2ccncc2)cc(N)c1=O,test_scaffolds
Cn1nc2c(c(C(N)c3ccc(Cl)cc3)c1=O)CCCC2,test_scaffolds
Cn1nc2c(c(C(N)c3cccs3)c1=O)CCCC2,test_scaffolds
CNc1nc(-c2c3c(nn(C)c2=O)CCCC3)cs1,test_scaffolds
CCNc1nc(-c2c3c(nn(C)c2=O)CCCC3)cs1,test_scaffolds
CC(C)Nc1nc(-c2c3c(nn(C)c2=O)CCCC3)cs1,test_scaffolds
CCCNc1nc(-c2c3c(nn(C)c2=O)CCCC3)cs1,test_scaffolds
CCn1nc2c(c(C(N)c3cccs3)c1=O)CCCC2,test_scaffolds
CCn1nc2c(c(-c3csc(NC)n3)c1=O)CCCC2,test_scaffolds
CCNc1nc(-c2c3c(nn(CC)c2=O)CCCC3)cs1,test_scaffolds
CCCn1nc2c(c(-c3csc(NC)n3)c1=O)CCCC2,test_scaffolds
CC1CCc2nn(C)c(=O)c(C(N)c3cccs3)c2C1,test_scaffolds
CNc1nc(-c2c3c(nn(C)c2=O)CCC(C)C3)cs1,test_scaffolds
CCNc1nc(-c2c3c(nn(C)c2=O)CCC(C)C3)cs1,test_scaffolds
CCn1nc2c(c(C(N)c3cccs3)c1=O)CC(C)CC2,test_scaffolds
CCn1nc2c(c(-c3csc(NC)n3)c1=O)CC(C)CC2,test_scaffolds
OCc1cc(-c2ccc3c(c2)OCCO3)oc1C1CC1,test_scaffolds
N#Cc1cc(-c2ccc3c(c2)OCCO3)oc1C1CC1,test_scaffolds
N#CCc1cc(-c2ccc3c(c2)OCCO3)oc1C1CC1,test_scaffolds
CC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C1CC1,test_scaffolds
CNc1nnc(-c2cc(-c3ccncc3)oc2C2CC2)s1,test_scaffolds
OCc1cc(-c2c[nH]c3ccccc23)oc1C(F)(F)F,test_scaffolds
COCc1oc(-c2c[nH]c3ccccc23)cc1CO,test_scaffolds
COCc1oc(-c2c[nH]c3ccccc23)cc1C#N,test_scaffolds
COCc1oc(-c2c[nH]c3ccccc23)cc1CC#N,test_scaffolds
COCc1oc(-c2c[nH]c3ccccc23)cc1C(C)=O,test_scaffolds
CNc1nc(-c2c(C3CC3)oc3c2CCC3)cs1,test_scaffolds
CCNc1nc(-c2c(C3CC3)oc3c2CCC3)cs1,test_scaffolds
CC(C)Nc1nc(-c2c(C3CC3)oc3c2CCC3)cs1,test_scaffolds
COCCNc1nc(-c2c(C3CC3)oc3c2CCC3)cs1,test_scaffolds
CNc1nnc(-c2c(C3CC3)oc3c2CCCC3)s1,test_scaffolds
CNc1nnc(-c2c(C3CC3)oc3c2CC(C)CC3)s1,test_scaffolds
Cc1csc2nnc(C(N)c3ccc(Cl)cc3)n12,test_scaffolds
COc1ccc(Cl)cc1C(N)c1nnc2scc(C)n12,test_scaffolds
CNc1nc(-c2nnc3scc(C)n23)cs1,test_scaffolds
CCNc1nc(-c2nnc3scc(C)n23)cs1,test_scaffolds
Cc1csc2nnc(-c3csc(NC(C)C)n3)n12,test_scaffolds
CCCNc1nc(-c2nnc3scc(C)n23)cs1,test_scaffolds
CCCCNc1nc(-c2nnc3scc(C)n23)cs1,test_scaffolds
CCC(C)Nc1nc(-c2nnc3scc(C)n23)cs1,test_scaffolds
Cc1csc2nnc(-c3csc(NCC(C)C)n3)n12,test_scaffolds
COCCNc1nc(-c2nnc3scc(C)n23)cs1,test_scaffolds
CNc1nc(-c2nnc3scc(C(C)C)n23)cs1,test_scaffolds
CCNc1nc(-c2nnc3scc(C(C)C)n23)cs1,test_scaffolds
CC(C)Nc1nc(-c2nnc3scc(C(C)C)n23)cs1,test_scaffolds
CNc1nc(-c2nnc3scc(C(C)(C)C)n23)cs1,test_scaffolds
CNc1nc(-c2nnc3scc(C(F)(F)F)n23)cs1,test_scaffolds
Cc1ccc(-c2csc3nnc(CC#N)n23)cc1,test_scaffolds
CC(=O)c1nnc2scc(-c3ccc(C)cc3)n12,test_scaffolds
CCc1ccc(-c2csc3nnc(CO)n23)cc1,test_scaffolds
CCc1ccc(-c2csc3nnc(C#N)n23)cc1,test_scaffolds
CCc1ccc(-c2csc3nnc(CC#N)n23)cc1,test_scaffolds
CCc1ccc(-c2csc3nnc(C(C)=O)n23)cc1,test_scaffolds
CC(C)c1ccc(-c2csc3nnc(CO)n23)cc1,test_scaffolds
Cc1ccc(-c2csc3nnc(CO)n23)c(C)c1,test_scaffolds
Cc1ccc(-c2csc3nnc(C#N)n23)c(C)c1,test_scaffolds
Cc1ccc(-c2csc3nnc(CC#N)n23)c(C)c1,test_scaffolds
CC(=O)c1nnc2scc(-c3ccc(C)cc3C)n12,test_scaffolds
Cc1ccc(-c2csc3nnc(CO)n23)cc1C,test_scaffolds
Cc1ccc(-c2csc3nnc(C#N)n23)cc1C,test_scaffolds
Cc1ccc(-c2csc3nnc(CC#N)n23)cc1C,test_scaffolds
CC(=O)c1nnc2scc(-c3ccc(C)c(C)c3)n12,test_scaffolds
Cc1ccc(C)c(-c2csc3nnc(CO)n23)c1,test_scaffolds
Cc1ccc(C)c(-c2csc3nnc(C#N)n23)c1,test_scaffolds
Cc1ccc(C)c(-c2csc3nnc(CC#N)n23)c1,test_scaffolds
CC(=O)c1nnc2scc(-c3cc(C)ccc3C)n12,test_scaffolds
N#CCc1nnc2scc(-c3ccc(F)cc3)n12,test_scaffolds
CC(=O)c1nnc2scc(-c3ccc(F)cc3)n12,test_scaffolds
OCc1nnc2scc(-c3ccc(Cl)cc3)n12,test_scaffolds
N#Cc1nnc2scc(-c3ccc(Cl)cc3)n12,test_scaffolds
N#CCc1nnc2scc(-c3ccc(Cl)cc3)n12,test_scaffolds
CC(=O)c1nnc2scc(-c3ccc(Cl)cc3)n12,test_scaffolds
OCc1nnc2scc(-c3ccc(Br)cc3)n12,test_scaffolds
N#Cc1nnc2scc(-c3ccc(Br)cc3)n12,test_scaffolds
OCc1nnc2scc(-c3ccc(F)cc3F)n12,test_scaffolds
N#Cc1nnc2scc(-c3ccc(F)cc3F)n12,test_scaffolds
N#CCc1nnc2scc(-c3ccc(F)cc3F)n12,test_scaffolds
CC(=O)c1nnc2scc(-c3ccc(F)cc3F)n12,test_scaffolds
OCc1nnc2scc(-c3ccc(F)c(F)c3)n12,test_scaffolds
N#Cc1nnc2scc(-c3ccc(F)c(F)c3)n12,test_scaffolds
N#CCc1nnc2scc(-c3ccc(F)c(F)c3)n12,test_scaffolds
CC(=O)c1nnc2scc(-c3ccc(F)c(F)c3)n12,test_scaffolds
OCc1nnc2scc(-c3cc(F)ccc3F)n12,test_scaffolds
N#Cc1nnc2scc(-c3cc(F)ccc3F)n12,test_scaffolds
N#CCc1nnc2scc(-c3cc(F)ccc3F)n12,test_scaffolds
CC(=O)c1nnc2scc(-c3cc(F)ccc3F)n12,test_scaffolds
OCc1nnc2scc(-c3ccc(Cl)cc3Cl)n12,test_scaffolds
N#Cc1nnc2scc(-c3ccc(Cl)cc3Cl)n12,test_scaffolds
Nc1nnc2scc(-c3ccc(Cl)cc3Cl)n12,test_scaffolds
OCc1nnc2scc(-c3ccc(Cl)c(Cl)c3)n12,test_scaffolds
N#Cc1nnc2scc(-c3ccc(Cl)c(Cl)c3)n12,test_scaffolds
Nc1nnc2scc(-c3ccc(Cl)c(Cl)c3)n12,test_scaffolds
OCc1nnc2scc(-c3cc(Cl)ccc3Cl)n12,test_scaffolds
N#Cc1nnc2scc(-c3cc(Cl)ccc3Cl)n12,test_scaffolds
Nc1nnc2scc(-c3cc(Cl)ccc3Cl)n12,test_scaffolds
Cc1cc(-c2csc3nnc(CO)n23)ccc1F,test_scaffolds
Cc1cc(-c2csc3nnc(C#N)n23)ccc1F,test_scaffolds
Cc1cc(-c2csc3nnc(CC#N)n23)ccc1F,test_scaffolds
CC(=O)c1nnc2scc(-c3ccc(F)c(C)c3)n12,test_scaffolds
Cc1ccc(F)c(-c2csc3nnc(CO)n23)c1,test_scaffolds
Cc1ccc(F)c(-c2csc3nnc(C#N)n23)c1,test_scaffolds
Cc1ccc(F)c(-c2csc3nnc(CC#N)n23)c1,test_scaffolds
CC(=O)c1nnc2scc(-c3cc(C)ccc3F)n12,test_scaffolds
Cc1ccc(Cl)cc1-c1csc2nnc(CO)n12,test_scaffolds
Cc1ccc(Cl)cc1-c1csc2nnc(C#N)n12,test_scaffolds
Cc1ccc(Cl)cc1-c1csc2nnc(CC#N)n12,test_scaffolds
CC(=O)c1nnc2scc(-c3cc(Cl)ccc3C)n12,test_scaffolds
Cc1ccc(Cl)cc1-c1csc2nnc(N)n12,test_scaffolds
Cc1ccc(-c2csc3nnc(CO)n23)cc1Cl,test_scaffolds
Cc1ccc(-c2csc3nnc(C#N)n23)cc1Cl,test_scaffolds
Cc1ccc(-c2csc3nnc(CC#N)n23)cc1Cl,test_scaffolds
CC(=O)c1nnc2scc(-c3ccc(C)c(Cl)c3)n12,test_scaffolds
Cc1ccc(-c2csc3nnc(N)n23)cc1Cl,test_scaffolds
COc1ccccc1-c1csc2nnc(CO)n12,test_scaffolds
COc1ccccc1-c1csc2nnc(C#N)n12,test_scaffolds
COc1ccccc1-c1csc2nnc(CC#N)n12,test_scaffolds
COc1ccccc1-c1csc2nnc(C(C)=O)n12,test_scaffolds
CCOc1ccccc1-c1csc2nnc(CO)n12,test_scaffolds
CCOc1ccccc1-c1csc2nnc(C#N)n12,test_scaffolds
CCOc1ccccc1-c1csc2nnc(CC#N)n12,test_scaffolds
CCOc1ccccc1-c1csc2nnc(C(C)=O)n12,test_scaffolds
CCOc1ccccc1-c1csc2nnc(N)n12,test_scaffolds
CC(C)Oc1ccccc1-c1csc2nnc(CO)n12,test_scaffolds
CC(C)Oc1ccccc1-c1csc2nnc(C#N)n12,test_scaffolds
CC(C)Oc1ccccc1-c1csc2nnc(CC#N)n12,test_scaffolds
CC(=O)c1nnc2scc(-c3ccccc3OC(C)C)n12,test_scaffolds
CC(C)Oc1ccccc1-c1csc2nnc(N)n12,test_scaffolds
CCCOc1ccccc1-c1csc2nnc(CO)n12,test_scaffolds
CCCOc1ccccc1-c1csc2nnc(C#N)n12,test_scaffolds
CCCOc1ccccc1-c1csc2nnc(CC#N)n12,test_scaffolds
CCCOc1ccccc1-c1csc2nnc(C(C)=O)n12,test_scaffolds
CCCOc1ccccc1-c1csc2nnc(N)n12,test_scaffolds
CCC(C)Oc1ccccc1-c1csc2nnc(CO)n12,test_scaffolds
CCC(C)Oc1ccccc1-c1csc2nnc(C#N)n12,test_scaffolds
CCC(C)Oc1ccccc1-c1csc2nnc(N)n12,test_scaffolds
CC(C)COc1ccccc1-c1csc2nnc(CO)n12,test_scaffolds
CC(C)COc1ccccc1-c1csc2nnc(C#N)n12,test_scaffolds
CC(C)COc1ccccc1-c1csc2nnc(N)n12,test_scaffolds
CCCCOc1ccccc1-c1csc2nnc(CO)n12,test_scaffolds
CCCCOc1ccccc1-c1csc2nnc(C#N)n12,test_scaffolds
CCCCOc1ccccc1-c1csc2nnc(N)n12,test_scaffolds
COc1cccc(-c2csc3nnc(CO)n23)c1,test_scaffolds
COc1cccc(-c2csc3nnc(C#N)n23)c1,test_scaffolds
COc1cccc(-c2csc3nnc(CC#N)n23)c1,test_scaffolds
COc1cccc(-c2csc3nnc(C(C)=O)n23)c1,test_scaffolds
CCOc1cccc(-c2csc3nnc(CO)n23)c1,test_scaffolds
CCOc1cccc(-c2csc3nnc(C#N)n23)c1,test_scaffolds
CCOc1cccc(-c2csc3nnc(CC#N)n23)c1,test_scaffolds
CCOc1cccc(-c2csc3nnc(C(C)=O)n23)c1,test_scaffolds
CCOc1cccc(-c2csc3nnc(N)n23)c1,test_scaffolds
CC(C)Oc1cccc(-c2csc3nnc(CO)n23)c1,test_scaffolds
CC(C)Oc1cccc(-c2csc3nnc(C#N)n23)c1,test_scaffolds
CC(C)Oc1cccc(-c2csc3nnc(CC#N)n23)c1,test_scaffolds
CC(=O)c1nnc2scc(-c3cccc(OC(C)C)c3)n12,test_scaffolds
CC(C)Oc1cccc(-c2csc3nnc(N)n23)c1,test_scaffolds
CCCOc1cccc(-c2csc3nnc(CO)n23)c1,test_scaffolds
CCCOc1cccc(-c2csc3nnc(C#N)n23)c1,test_scaffolds
CCCOc1cccc(-c2csc3nnc(CC#N)n23)c1,test_scaffolds
CCCOc1cccc(-c2csc3nnc(C(C)=O)n23)c1,test_scaffolds
CCCOc1cccc(-c2csc3nnc(N)n23)c1,test_scaffolds
CCC(C)Oc1cccc(-c2csc3nnc(CO)n23)c1,test_scaffolds
CCC(C)Oc1cccc(-c2csc3nnc(C#N)n23)c1,test_scaffolds
CCC(C)Oc1cccc(-c2csc3nnc(N)n23)c1,test_scaffolds
CC(C)COc1cccc(-c2csc3nnc(CO)n23)c1,test_scaffolds
CC(C)COc1cccc(-c2csc3nnc(C#N)n23)c1,test_scaffolds
CC(C)COc1cccc(-c2csc3nnc(N)n23)c1,test_scaffolds
CCCCOc1cccc(-c2csc3nnc(CO)n23)c1,test_scaffolds
CCCCOc1cccc(-c2csc3nnc(C#N)n23)c1,test_scaffolds
CCCCOc1cccc(-c2csc3nnc(N)n23)c1,test_scaffolds
COc1ccc(-c2csc3nnc(CO)n23)cc1,test_scaffolds
COc1ccc(-c2csc3nnc(C#N)n23)cc1,test_scaffolds
COc1ccc(-c2csc3nnc(CC#N)n23)cc1,test_scaffolds
COc1ccc(-c2csc3nnc(C(C)=O)n23)cc1,test_scaffolds
CCOc1ccc(-c2csc3nnc(CO)n23)cc1,test_scaffolds
CCOc1ccc(-c2csc3nnc(C#N)n23)cc1,test_scaffolds
CCOc1ccc(-c2csc3nnc(CC#N)n23)cc1,test_scaffolds
CCOc1ccc(-c2csc3nnc(C(C)=O)n23)cc1,test_scaffolds
CC(C)Oc1ccc(-c2csc3nnc(CO)n23)cc1,test_scaffolds
CC(C)Oc1ccc(-c2csc3nnc(C#N)n23)cc1,test_scaffolds
CC(C)Oc1ccc(-c2csc3nnc(CC#N)n23)cc1,test_scaffolds
CC(=O)c1nnc2scc(-c3ccc(OC(C)C)cc3)n12,test_scaffolds
CCCOc1ccc(-c2csc3nnc(CO)n23)cc1,test_scaffolds
CCCOc1ccc(-c2csc3nnc(C#N)n23)cc1,test_scaffolds
CCCOc1ccc(-c2csc3nnc(CC#N)n23)cc1,test_scaffolds
CCCOc1ccc(-c2csc3nnc(C(C)=O)n23)cc1,test_scaffolds
CCC(C)Oc1ccc(-c2csc3nnc(CO)n23)cc1,test_scaffolds
CCC(C)Oc1ccc(-c2csc3nnc(C#N)n23)cc1,test_scaffolds
CCC(C)Oc1ccc(-c2csc3nnc(N)n23)cc1,test_scaffolds
CC(C)COc1ccc(-c2csc3nnc(CO)n23)cc1,test_scaffolds
CC(C)COc1ccc(-c2csc3nnc(C#N)n23)cc1,test_scaffolds
CCCCOc1ccc(-c2csc3nnc(CO)n23)cc1,test_scaffolds
COc1ccc(-c2csc3nnc(CO)n23)c(OC)c1,test_scaffolds
COc1ccc(-c2csc3nnc(C#N)n23)c(OC)c1,test_scaffolds
COc1ccc(-c2csc3nnc(CC#N)n23)c(OC)c1,test_scaffolds
COc1ccc(-c2csc3nnc(C(C)=O)n23)c(OC)c1,test_scaffolds
CCOc1ccc(-c2csc3nnc(N)n23)c(OCC)c1,test_scaffolds
COc1ccc(OC)c(-c2csc3nnc(CO)n23)c1,test_scaffolds
COc1ccc(OC)c(-c2csc3nnc(C#N)n23)c1,test_scaffolds
COc1ccc(OC)c(-c2csc3nnc(CC#N)n23)c1,test_scaffolds
COc1ccc(OC)c(-c2csc3nnc(C(C)=O)n23)c1,test_scaffolds
CCOc1ccc(OCC)c(-c2csc3nnc(N)n23)c1,test_scaffolds
COc1cccc(OC)c1-c1csc2nnc(CO)n12,test_scaffolds
COc1cccc(OC)c1-c1csc2nnc(C#N)n12,test_scaffolds
COc1cccc(OC)c1-c1csc2nnc(CC#N)n12,test_scaffolds
COc1cccc(OC)c1-c1csc2nnc(C(C)=O)n12,test_scaffolds
COc1cccc(OC)c1-c1csc2nnc(N)n12,test_scaffolds
CCOc1cccc(OCC)c1-c1csc2nnc(N)n12,test_scaffolds
COc1ccc(-c2csc3nnc(CO)n23)cc1OC,test_scaffolds
COc1ccc(-c2csc3nnc(C#N)n23)cc1OC,test_scaffolds
COc1ccc(-c2csc3nnc(CC#N)n23)cc1OC,test_scaffolds
COc1ccc(-c2csc3nnc(C(C)=O)n23)cc1OC,test_scaffolds
CCOc1ccc(-c2csc3nnc(N)n23)cc1OCC,test_scaffolds
OCc1nnc2scc(-c3ccc4c(c3)OCO4)n12,test_scaffolds
N#Cc1nnc2scc(-c3ccc4c(c3)OCO4)n12,test_scaffolds
N#CCc1nnc2scc(-c3ccc4c(c3)OCO4)n12,test_scaffolds
CC(=O)c1nnc2scc(-c3ccc4c(c3)OCO4)n12,test_scaffolds
COc1ccc(-c2csc3nnc(N)n23)c(OC)c1OC,test_scaffolds
COc1cc(OC)c(-c2csc3nnc(N)n23)cc1OC,test_scaffolds
COc1cc(OC)c(-c2csc3nnc(N)n23)c(OC)c1,test_scaffolds
COc1ccc(-c2csc3nnc(CO)n23)cc1C,test_scaffolds
COc1ccc(-c2csc3nnc(C#N)n23)cc1C,test_scaffolds
COc1ccc(-c2csc3nnc(CC#N)n23)cc1C,test_scaffolds
COc1ccc(-c2csc3nnc(C(C)=O)n23)cc1C,test_scaffolds
CCc1cc(-c2csc3nnc(CO)n23)ccc1OC,test_scaffolds
CCc1cc(-c2csc3nnc(C#N)n23)ccc1OC,test_scaffolds
CCc1cc(-c2csc3nnc(CC#N)n23)ccc1OC,test_scaffolds
CCc1cc(-c2csc3nnc(C(C)=O)n23)ccc1OC,test_scaffolds
COc1ccc(-c2csc3nnc(CO)n23)cc1C(C)C,test_scaffolds
COc1ccc(-c2csc3nnc(C#N)n23)cc1C(C)C,test_scaffolds
COc1ccc(-c2csc3nnc(CO)n23)cc1F,test_scaffolds
COc1ccc(-c2csc3nnc(C#N)n23)cc1F,test_scaffolds
COc1ccc(-c2csc3nnc(CC#N)n23)cc1F,test_scaffolds
COc1ccc(-c2csc3nnc(C(C)=O)n23)cc1F,test_scaffolds
COc1ccc(-c2csc3nnc(CO)n23)cc1Cl,test_scaffolds
COc1ccc(-c2csc3nnc(C#N)n23)cc1Cl,test_scaffolds
COc1ccc(-c2csc3nnc(CC#N)n23)cc1Cl,test_scaffolds
COc1ccc(-c2csc3nnc(C(C)=O)n23)cc1Cl,test_scaffolds
COc1ccc(C)cc1-c1csc2nnc(CO)n12,test_scaffolds
COc1ccc(C)cc1-c1csc2nnc(C#N)n12,test_scaffolds
COc1ccc(C)cc1-c1csc2nnc(CC#N)n12,test_scaffolds
COc1ccc(C)cc1-c1csc2nnc(C(C)=O)n12,test_scaffolds
CCc1ccc(OC)c(-c2csc3nnc(CO)n23)c1,test_scaffolds
CCc1ccc(OC)c(-c2csc3nnc(C#N)n23)c1,test_scaffolds
CCc1ccc(OC)c(-c2csc3nnc(CC#N)n23)c1,test_scaffolds
CCc1ccc(OC)c(-c2csc3nnc(C(C)=O)n23)c1,test_scaffolds
COc1ccc(C(C)C)cc1-c1csc2nnc(CO)n12,test_scaffolds
COc1ccc(F)cc1-c1csc2nnc(CO)n12,test_scaffolds
COc1ccc(F)cc1-c1csc2nnc(C#N)n12,test_scaffolds
COc1ccc(F)cc1-c1csc2nnc(CC#N)n12,test_scaffolds
COc1ccc(F)cc1-c1csc2nnc(C(C)=O)n12,test_scaffolds
COc1ccc(Cl)cc1-c1csc2nnc(CO)n12,test_scaffolds
COc1ccc(Cl)cc1-c1csc2nnc(C#N)n12,test_scaffolds
COc1ccc(Cl)cc1-c1csc2nnc(CC#N)n12,test_scaffolds
COc1ccc(Cl)cc1-c1csc2nnc(C(C)=O)n12,test_scaffolds
COc1c(C)cc(C)cc1-c1csc2nnc(CO)n12,test_scaffolds
COc1c(C)cc(C)cc1-c1csc2nnc(C#N)n12,test_scaffolds
COc1c(C)cc(C)cc1-c1csc2nnc(CC#N)n12,test_scaffolds
COc1c(C)cc(C)cc1-c1csc2nnc(C(C)=O)n12,test_scaffolds
COc1c(C)cc(-c2csc3nnc(CO)n23)cc1C,test_scaffolds
COc1c(C)cc(-c2csc3nnc(C#N)n23)cc1C,test_scaffolds
COc1c(C)cc(-c2csc3nnc(CC#N)n23)cc1C,test_scaffolds
COc1c(C)cc(-c2csc3nnc(C(C)=O)n23)cc1C,test_scaffolds
COc1c(C)cc(-c2csc3nnc(N)n23)cc1C,test_scaffolds
COc1cc(C)c(C)cc1-c1csc2nnc(CO)n12,test_scaffolds
COc1cc(C)c(C)cc1-c1csc2nnc(C#N)n12,test_scaffolds
COc1cc(C)c(C)cc1-c1csc2nnc(CC#N)n12,test_scaffolds
COc1cc(C)c(C)cc1-c1csc2nnc(C(C)=O)n12,test_scaffolds
COc1cc(C)c(Cl)cc1-c1csc2nnc(CO)n12,test_scaffolds
COc1cc(C)c(Cl)cc1-c1csc2nnc(C#N)n12,test_scaffolds
COc1cc(C)c(Cl)c(C)c1-c1csc2nnc(N)n12,test_scaffolds
CSc1ccc(-c2csc3nnc(CO)n23)cc1,test_scaffolds
CSc1ccc(-c2csc3nnc(C#N)n23)cc1,test_scaffolds
CSc1ccc(-c2csc3nnc(CC#N)n23)cc1,test_scaffolds
CSc1ccc(-c2csc3nnc(C(C)=O)n23)cc1,test_scaffolds
CCSc1ccc(-c2csc3nnc(CO)n23)cc1,test_scaffolds
CCSc1ccc(-c2csc3nnc(C#N)n23)cc1,test_scaffolds
CCSc1ccc(-c2csc3nnc(CC#N)n23)cc1,test_scaffolds
CCSc1ccc(-c2csc3nnc(C(C)=O)n23)cc1,test_scaffolds
CS(=O)(=O)c1ccc(-c2csc3nnc(CO)n23)cc1,test_scaffolds
CS(=O)(=O)c1ccc(-c2csc3nnc(C#N)n23)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(-c2csc3nnc(N)n23)cc1,test_scaffolds
NC(c1ccc(Cl)cc1)c1nnc2sccn12,test_scaffolds
NC(c1ccc(Br)cc1)c1nnc2sccn12,test_scaffolds
COc1ccc(Cl)cc1C(N)c1nnc2sccn12,test_scaffolds
CCNc1nc(-c2nnc3sccn23)cs1,test_scaffolds
CC(C)Nc1nc(-c2nnc3sccn23)cs1,test_scaffolds
CCCNc1nc(-c2nnc3sccn23)cs1,test_scaffolds
CCCCNc1nc(-c2nnc3sccn23)cs1,test_scaffolds
CCC(C)Nc1nc(-c2nnc3sccn23)cs1,test_scaffolds
CC(C)CNc1nc(-c2nnc3sccn23)cs1,test_scaffolds
COCCNc1nc(-c2nnc3sccn23)cs1,test_scaffolds
Cc1sc2nnc(C(N)c3ccc(Cl)cc3)n2c1C,test_scaffolds
CNc1nc(-c2nnc3sc(C)c(C)n23)cs1,test_scaffolds
CCNc1nc(-c2nnc3sc(C)c(C)n23)cs1,test_scaffolds
Cc1sc2nnc(-c3csc(NC(C)C)n3)n2c1C,test_scaffolds
CCCNc1nc(-c2nnc3sc(C)c(C)n23)cs1,test_scaffolds
CCCCNc1nc(-c2nnc3sc(C)c(C)n23)cs1,test_scaffolds
CCC(C)Nc1nc(-c2nnc3sc(C)c(C)n23)cs1,test_scaffolds
Cc1sc2nnc(-c3csc(NCC(C)C)n3)n2c1C,test_scaffolds
COCCNc1nc(-c2nnc3sc(C)c(C)n23)cs1,test_scaffolds
CN1CCc2c(sc3nnc(C(N)c4cccs4)n23)C1,test_scaffolds
CCN1CCc2c(sc3nnc(C(C)=O)n23)C1,test_scaffolds
COc1ccc(-c2cc(CO)c(C)s2)c(OC)c1,test_scaffolds
COc1ccc(-c2cc(C#N)c(C)s2)c(OC)c1,test_scaffolds
COc1ccc(OC)c(-c2cc(CO)c(C)s2)c1,test_scaffolds
COc1ccc(OC)c(-c2cc(C#N)c(C)s2)c1,test_scaffolds
COc1cccc(OC)c1-c1cc(CO)c(C)s1,test_scaffolds
COc1cccc(OC)c1-c1cc(C#N)c(C)s1,test_scaffolds
COc1ccc(-c2cc(CO)c(C)s2)cc1OC,test_scaffolds
COc1ccc(-c2cc(C#N)c(C)s2)cc1OC,test_scaffolds
COc1ccc(-c2cc(CC#N)c(C)s2)cc1OC,test_scaffolds
COc1ccc(-c2cc(C(C)=O)c(C)s2)cc1OC,test_scaffolds
CCOc1ccc(-c2cc(CO)c(C)s2)cc1OCC,test_scaffolds
COc1ccc(-c2cc(CO)c(C)s2)c(OC)c1OC,test_scaffolds
COc1ccc(-c2cc(C#N)c(C)s2)c(OC)c1OC,test_scaffolds
COc1ccc(-c2cc(CC#N)c(C)s2)c(OC)c1OC,test_scaffolds
COc1ccc(-c2cc(C(C)=O)c(C)s2)c(OC)c1OC,test_scaffolds
COc1ccc(-c2cc(N)c(C)s2)c(OC)c1OC,test_scaffolds
COc1cc(OC)c(-c2cc(CO)c(C)s2)cc1OC,test_scaffolds
COc1cc(OC)c(-c2cc(C#N)c(C)s2)cc1OC,test_scaffolds
COc1cc(OC)c(-c2cc(CC#N)c(C)s2)cc1OC,test_scaffolds
COc1cc(OC)c(-c2cc(C(C)=O)c(C)s2)cc1OC,test_scaffolds
COc1cc(OC)c(-c2cc(N)c(C)s2)cc1OC,test_scaffolds
COc1cc(OC)c(-c2cc(CO)c(C)s2)c(OC)c1,test_scaffolds
COc1cc(OC)c(-c2cc(C#N)c(C)s2)c(OC)c1,test_scaffolds
COc1cc(OC)c(-c2cc(N)c(C)s2)c(OC)c1,test_scaffolds
COc1ccc(-c2cc(CO)c(C)s2)cc1F,test_scaffolds
COc1ccc(F)cc1-c1cc(CO)c(C)s1,test_scaffolds
CSc1ccc(-c2cc(CO)c(C)s2)cc1,test_scaffolds
Cc1sc(-c2ccc(S(C)(=O)=O)cc2)cc1CO,test_scaffolds
Cc1sc(-c2ccc(S(C)(=O)=O)cc2)cc1C#N,test_scaffolds
Cc1sc(-c2ccc(S(C)(=O)=O)cc2)cc1CC#N,test_scaffolds
CC(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)sc1C,test_scaffolds
Cc1sc(-c2ccc(S(C)(=O)=O)cc2)cc1N,test_scaffolds
CCS(=O)(=O)c1ccc(-c2cc(CO)c(C)s2)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(-c2cc(C#N)c(C)s2)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(-c2cc(CC#N)c(C)s2)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(-c2cc(C(C)=O)c(C)s2)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(-c2cc(N)c(C)s2)cc1,test_scaffolds
CCc1sc(-c2ccc(OC)c(OC)c2)cc1CO,test_scaffolds
CCc1sc(-c2ccc(OC)c(OC)c2)cc1N,test_scaffolds
CCc1sc(-c2ccc(OC)c(OC)c2OC)cc1CO,test_scaffolds
CCc1sc(-c2cc(OC)c(OC)cc2OC)cc1CO,test_scaffolds
CCc1sc(-c2cc(OC)c(OC)cc2OC)cc1N,test_scaffolds
CCc1sc(-c2ccc(S(C)(=O)=O)cc2)cc1CO,test_scaffolds
CCc1sc(-c2ccc(S(C)(=O)=O)cc2)cc1C#N,test_scaffolds
CCc1sc(-c2ccc(S(C)(=O)=O)cc2)cc1CC#N,test_scaffolds
CCc1sc(-c2ccc(S(C)(=O)=O)cc2)cc1C(C)=O,test_scaffolds
CCc1sc(-c2ccc(S(C)(=O)=O)cc2)cc1N,test_scaffolds
CCc1sc(-c2ccc(S(=O)(=O)CC)cc2)cc1CO,test_scaffolds
CCc1sc(-c2ccc(S(=O)(=O)CC)cc2)cc1C#N,test_scaffolds
CCc1sc(-c2ccc(S(=O)(=O)CC)cc2)cc1N,test_scaffolds
NC(C(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1)c1ccccc1,test_scaffolds
Cn1cccc1C(O)CNC(=O)Cc1ccc(-c2ccccc2)cc1,test_scaffolds
Cn1cccc1C(O)CNC(=O)c1ccc(Oc2ccccc2)cc1,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)c1ccc(F)cc1,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)c1cccc(F)c1,test_scaffolds
CCc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(O)c2cccn2C)c(C)c1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCC(O)c2cccn2C)c1,test_scaffolds
Cc1cccc(CS(=O)(=O)NCC(O)c2cccn2C)c1,test_scaffolds
COc1cccc(S(=O)(=O)NCC(O)c2cccn2C)c1,test_scaffolds
COc1ccccc1S(=O)(=O)NCC(O)c1cccn1C,test_scaffolds
COc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1,test_scaffolds
Cc1cc(S(=O)(=O)NCC(O)c2cccn2C)ccc1F,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)Cc1ccc(F)cc1,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)c1cccc(Cl)c1,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)c1ccccc1Cl,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)c1cc(F)ccc1F,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)c1c(F)cccc1F,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)c1ccc(F)cc1F,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)NCC(O)c2cccn2C)c1,test_scaffolds
CCCc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)NCC(O)c2cccn2C)c(C)c1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)NCC(O)c2cccn2C)cc1C,test_scaffolds
CC(C)c1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1,test_scaffolds
CCOc1ccccc1S(=O)(=O)NCC(O)c1cccn1C,test_scaffolds
COc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)NCC(O)c1cccn1C,test_scaffolds
CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1,test_scaffolds
COc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1F,test_scaffolds
COc1ccc(F)cc1S(=O)(=O)NCC(O)c1cccn1C,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1Cl,test_scaffolds
Cc1ccc(Cl)cc1S(=O)(=O)NCC(O)c1cccn1C,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)Cc1ccccc1Cl,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)Cc1cccc(Cl)c1,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)Cc1ccc(Cl)cc1,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)c1ccc2c(c1)CCCC2,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)c1ccc(C(C)(C)C)cc1,test_scaffolds
Cc1cc(C)c(C)c(S(=O)(=O)NCC(O)c2cccn2C)c1C,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1,test_scaffolds
CCOc1ccc(C)cc1S(=O)(=O)NCC(O)c1cccn1C,test_scaffolds
COc1c(C)cc(S(=O)(=O)NCC(O)c2cccn2C)cc1C,test_scaffolds
CCc1ccc(OC)c(S(=O)(=O)NCC(O)c2cccn2C)c1,test_scaffolds
COc1ccc(OC)c(S(=O)(=O)NCC(O)c2cccn2C)c1,test_scaffolds
COc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1OC,test_scaffolds
COc1ccc(S(=O)(=O)NCC(O)c2cccn2C)c(OC)c1,test_scaffolds
COc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1Cl,test_scaffolds
Cn1cccc1C(O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1,test_scaffolds
Cn1cccc1C(O)CNC(=O)NCc1cccc2ccccc12,test_scaffolds
CC(O)(CNC(=O)c1cnccn1)c1ccc(-c2ccccc2)cc1,test_scaffolds
COc1nn(C)cc1C(=O)N1CCC(c2cccs2)CC1,test_scaffolds
O=C(c1cnc2ccccc2n1)N1CCC(c2cccs2)CC1,test_scaffolds
O=C(c1cccnc1)N1CCC(c2ccsc2)CC1,test_scaffolds
Cn1cccc(C(=O)N2CCC(c3ccsc3)CC2)c1=O,test_scaffolds
CSc1ncccc1C(=O)N1CCC(c2ccsc2)CC1,test_scaffolds
O=C(c1cc(C2CC2)on1)N1CCC(c2cccs2)CC1,test_scaffolds
Cn1cccc(C(=O)NCCC(O)C2CC2)c1=O,test_scaffolds
O=c1[nH]c(CCCn2ccccc2=O)nc2sc3c(c12)CCCC3,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)NCC2(c3ccccc3F)CC2)cc1,test_scaffolds
O=C1CCCN1CCOC(=O)C1(c2ccccc2F)CC1,test_scaffolds
O=C(OCC1CCCO1)c1cccc(Oc2cnccn2)c1,test_scaffolds
Cc1noc(C(C)OC(=O)c2cccc(Oc3cnccn3)c2)n1,test_scaffolds
COc1nn(C)cc1C(=O)NCCC(O)c1ccco1,test_scaffolds
O=C(CSc1ccc(F)cc1)NCCC(O)c1ccco1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)NCCC(O)c1ccco1,test_scaffolds
O=C(COc1ccc2ccccc2c1)NCCC(O)c1ccco1,test_scaffolds
O=C(NCCC(O)c1ccco1)C(c1ccccc1)c1ccccc1,test_scaffolds
O=C(NCCC(O)c1ccco1)C1(c2ccc(F)cc2)CC1,test_scaffolds
COc1ccccc1C1(C(=O)NCCC(O)c2ccco2)CC1,test_scaffolds
O=S(=O)(NCCC(O)c1ccco1)c1ccc2c(c1)OCCO2,test_scaffolds
CC(O)CC(C)CNC(=O)c1ccc2ccccc2n1,test_scaffolds
O=C(NCCC(O)c1ccco1)Nc1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)NCCC(O)c1ccco1,test_scaffolds
Cc1cccc(NC(=O)NCCC(O)c2ccco2)c1,test_scaffolds
Cc1ccc(NC(=O)NCCC(O)c2ccco2)cc1,test_scaffolds
O=C(NCCC(O)c1ccco1)Nc1ccc(F)cc1,test_scaffolds
O=C(NCCC(O)c1ccco1)Nc1ccccc1F,test_scaffolds
Cc1ccc(NC(=O)NCCC(O)c2ccco2)cc1C,test_scaffolds
Cc1cc(C)cc(NC(=O)NCCC(O)c2ccco2)c1,test_scaffolds
COc1cccc(NC(=O)NCCC(O)c2ccco2)c1,test_scaffolds
COc1ccc(NC(=O)NCCC(O)c2ccco2)cc1,test_scaffolds
COc1ccccc1NC(=O)NCCC(O)c1ccco1,test_scaffolds
O=C(NCCC(O)c1ccco1)Nc1ccc(Cl)cc1,test_scaffolds
O=C(NCCC(O)c1ccco1)Nc1cccc(Cl)c1,test_scaffolds
O=C(NCCC(O)c1ccco1)Nc1ccccc1Cl,test_scaffolds
O=C(NCCC(O)c1ccco1)Nc1c(F)cccc1F,test_scaffolds
CCOc1ccc(NC(=O)NCCC(O)c2ccco2)cc1,test_scaffolds
CCOc1ccccc1NC(=O)NCCC(O)c1ccco1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)NCCC(O)c2ccco2)cc1,test_scaffolds
COc1ccc(NC(=O)NCCC(O)c2ccco2)cc1OC,test_scaffolds
COc1cc(NC(=O)NCCC(O)c2ccco2)cc(OC)c1,test_scaffolds
COc1cccc(NC(=O)NCCC(O)c2ccco2)c1OC,test_scaffolds
COc1ccc(NC(=O)NCCC(O)c2ccco2)c(OC)c1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)NCCC(O)c1ccco1,test_scaffolds
O=C(NCCC(O)c1ccco1)Nc1ccccc1C(F)(F)F,test_scaffolds
O=C(NCCC(O)c1ccco1)Nc1cccc(C(F)(F)F)c1,test_scaffolds
O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(NCCC(O)c1ccco1)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
O=C(NCCC(O)c1cccs1)c1ccncc1,test_scaffolds
Cc1cc(C(=O)NCCC(O)c2cccs2)no1,test_scaffolds
O=C(CC1CCCC1)NCCC(O)c1cccs1,test_scaffolds
CC(O)CC(C)CNC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
O=S(=O)(NCCC(O)c1cccs1)c1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(O)c2cccs2)cc1,test_scaffolds
Cc1cccc(S(=O)(=O)NCCC(O)c2cccs2)c1,test_scaffolds
O=S(=O)(NCCC(O)c1cccs1)c1ccccc1F,test_scaffolds
O=S(=O)(NCCC(O)c1cccs1)c1ccc(F)cc1,test_scaffolds
O=S(=O)(NCCC(O)c1cccs1)c1cccc(F)c1,test_scaffolds
CCc1ccc(S(=O)(=O)NCCC(O)c2cccs2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(O)c2cccs2)cc1C,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(O)c2cccs2)c(C)c1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCCC(O)c2cccs2)c1,test_scaffolds
COc1cccc(S(=O)(=O)NCCC(O)c2cccs2)c1,test_scaffolds
COc1ccccc1S(=O)(=O)NCCC(O)c1cccs1,test_scaffolds
COc1ccc(S(=O)(=O)NCCC(O)c2cccs2)cc1,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)NCCC(O)c1cccs1,test_scaffolds
Cc1cc(S(=O)(=O)NCCC(O)c2cccs2)ccc1F,test_scaffolds
O=S(=O)(NCCC(O)c1cccs1)c1cccc(Cl)c1,test_scaffolds
O=S(=O)(NCCC(O)c1cccs1)c1ccccc1Cl,test_scaffolds
O=S(=O)(NCCC(O)c1cccs1)c1ccc(Cl)cc1,test_scaffolds
O=S(=O)(NCCC(O)c1cccs1)c1ccc(F)c(F)c1,test_scaffolds
O=S(=O)(NCCC(O)c1cccs1)c1cc(F)cc(F)c1,test_scaffolds
O=S(=O)(NCCC(O)c1cccs1)c1cc(F)ccc1F,test_scaffolds
O=S(=O)(NCCC(O)c1cccs1)c1c(F)cccc1F,test_scaffolds
O=S(=O)(NCCC(O)c1cccs1)c1ccc(F)cc1F,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)NCCC(O)c2cccs2)cc1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)NCCC(O)c2cccs2)c1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)NCCC(O)c2cccs2)c(C)c1,test_scaffolds
Cc1cc(C)c(S(=O)(=O)NCCC(O)c2cccs2)cc1C,test_scaffolds
CC(C)c1ccc(S(=O)(=O)NCCC(O)c2cccs2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)NCCC(O)c2cccs2)cc1C,test_scaffolds
COc1ccc(C)cc1S(=O)(=O)NCCC(O)c1cccs1,test_scaffolds
COc1ccc(S(=O)(=O)NCCC(O)c2cccs2)c(C)c1,test_scaffolds
COc1ccc(S(=O)(=O)NCCC(O)c2cccs2)cc1F,test_scaffolds
COc1ccc(F)cc1S(=O)(=O)NCCC(O)c1cccs1,test_scaffolds
Cc1c(Cl)cccc1S(=O)(=O)NCCC(O)c1cccs1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(O)c2cccs2)cc1Cl,test_scaffolds
Cc1ccc(Cl)cc1S(=O)(=O)NCCC(O)c1cccs1,test_scaffolds
O=S(=O)(NCCC(O)c1cccs1)c1ccc(F)c(Cl)c1,test_scaffolds
O=C(NCCC(O)c1cccc2ccccc12)C1CCC1,test_scaffolds
O=C(NCCC(O)c1cccc2ccccc12)c1cccs1,test_scaffolds
CC(O)CC(C)CNC(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
O=S(=O)(NCCC(O)c1cccc2ccccc12)C1CC1,test_scaffolds
O=C(CN1CCN(CCn2ccnc2)CC1)NCc1ccco1,test_scaffolds
Cc1nccn1CCN1CCN(CC(=O)NCc2ccco2)CC1,test_scaffolds
Cc1cc(CCNC(=O)CNC(=O)c2ccccc2)on1,test_scaffolds
Cc1cc(CCNC(=O)CCn2cnc3ccccc3c2=O)on1,test_scaffolds
Cc1cc(CCNC(=O)c2ccc3ccccc3c2)on1,test_scaffolds
Cc1cc(CCNC(=O)c2cc(=O)c3ccccc3o2)on1,test_scaffolds
Cc1cc(CCNC(=O)c2snnc2C)on1,test_scaffolds
Cc1cc(CCNC(=O)c2c(C)nc3ccccn23)on1,test_scaffolds
CCCc1nnsc1C(=O)NCCc1cc(C)no1,test_scaffolds
CC(C)N(C(=O)CCNC(=O)N1CCc2ccccc2C1)C1CCC1,test_scaffolds
Cc1cc(CCNC(=O)NCc2cccs2)on1,test_scaffolds
CC(C)N(C(=O)CNC(=O)Cc1cccc(F)c1)C1CCC1,test_scaffolds
Cc1cc(CCNS(=O)(=O)c2cccc3ccc(C)nc23)on1,test_scaffolds
Cc1cc(CCNS(=O)(=O)c2cccc3cccnc23)on1,test_scaffolds
Cc1cc(CCNS(=O)(=O)C2CCCCC2)on1,test_scaffolds
CC(C)N(C(=O)c1cc(Br)c[nH]1)C1CCC1,test_scaffolds
CC(C)N(C(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C1CCC1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N(C(C)C)C2CCC2)c1C,test_scaffolds
CC(C)N(C(=O)CNC(=O)Cc1ccccc1)C1CCC1,test_scaffolds
Cc1ccc(CCS(=O)(=O)c2ccc(C)cn2)cc1,test_scaffolds
CC(NC(=O)c1ccco1)C(=O)N(C(C)C)C1CCC1,test_scaffolds
CC(C)N(C(=O)CNC(=O)N1CCc2ccccc2C1)C1CCC1,test_scaffolds
Cc1nc2c(c(C)c1CC(=O)N(C(C)C)C1CCC1)c(=O)[nH]n2C,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)CSc2nncn2C)c1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Cc2n[nH]c3ccccc23)c1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)c2cn3cccnc3n2)c1,test_scaffolds
CCc1ccccc1CNC(=O)c1ccc(Cn2ccnc2)cc1,test_scaffolds
CCc1ccccc1CNC(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
CCc1ccccc1CNC(=O)c1cc(Cl)c[nH]1,test_scaffolds
CCc1ccccc1CNC(=O)c1cccc(CN2CCOCC2)c1,test_scaffolds
CCc1ccccc1CNC(=O)c1[nH]c(C)c(C(=O)OC)c1C,test_scaffolds
CCc1ccccc1CNC(=O)C(C)NC(=O)c1ccco1,test_scaffolds
CN1CCCN(C(=O)c2csnn2)c2cc(F)ccc21,test_scaffolds
O=C1CCC(C(=O)NCCCOCC2CCOC2)N1,test_scaffolds
CCS(=O)(=O)NCCNc1cc(N2CCOCC2)nc(C)n1,test_scaffolds
Cc1ccc(CN(C(=O)c2nccnc2N)C2CC2)cc1C,test_scaffolds
Cc1ccc(CN(C(=O)CCC(=O)N2CCOCC2)C2CC2)cc1C,test_scaffolds
Cc1ccn2c(=O)c(C(=O)NC(C)CCC3CCCC3)cnc2c1,test_scaffolds
CCC1CCCC(NC(=O)c2ccc(Cn3ccnc3)cc2)C1,test_scaffolds
O=C1CCC(C(=O)NC(COCc2ccccc2)c2ccccc2)N1,test_scaffolds
CC(C)CC1CCCCCN1C(=O)CCn1cncn1,test_scaffolds
Cc1cc(C(=O)N2CCCCCC2CC(C)C)[nH]n1,test_scaffolds
CCCCC(=O)N1CCN(c2cc(-n3cnc(C)c3C)ncn2)CC1,test_scaffolds
CCS(=O)(=O)NCCNc1cc(N2CCOCC2)ncn1,test_scaffolds
CCC(NC(=O)c1ccc[nH]1)c1cc(F)ccc1F,test_scaffolds
CCC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1cc(F)ccc1F,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)N2C(C)COCC2C)c1,test_scaffolds
CC(C)Cc1cc(C(=O)N2C(C)COCC2C)[nH]n1,test_scaffolds
CC1COCC(C)N1C(=O)c1cc(Br)c[nH]1,test_scaffolds
CC1COCC(C)N1C(=O)c1cc(C2CC2)nc2ccccc12,test_scaffolds
CC(C)c1n[nH]c(C(=O)N2C(C)COCC2C)c1Br,test_scaffolds
Cc1ccc(N2CCC(C(=O)N3C(C)COCC3C)C2=O)cc1C,test_scaffolds
CC1COCC(C)N1C(=O)c1[nH]ncc1Br,test_scaffolds
CC1COCC(C)N1C(=O)c1cc(C(C)(C)C)n[nH]1,test_scaffolds
Cc1noc(CCCC(=O)N2C(C)COCC2C)n1,test_scaffolds
Cc1[nH]c(C(=O)N2C(C)COCC2C)c(C)c1C(=O)OC(C)C,test_scaffolds
CC1COCC(C)N1C(=O)C1CCN(c2ccc(F)c(F)c2)C1=O,test_scaffolds
CC(NC(=O)c1ccoc1)C(=O)N1C(C)COCC1C,test_scaffolds
COC(=O)c1ccc(C(=O)N2C(C)COCC2C)s1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)CSc2nncn2C)c1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)c2cn3cccnc3n2)c1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)CCCc2nc(C)no2)c1,test_scaffolds
O=C1CCC(C(=O)Nc2cccc(N3CCCCCC3)c2)N1,test_scaffolds
O=C(CCCNC(=O)C1CC1)Nc1cccc(N2CCCCCC2)c1,test_scaffolds
O=C1CCC(C(=O)NC2CC2c2cccc(Cl)c2)N1,test_scaffolds
COC(=O)c1ccc(C(=O)NC2CC2c2cccc(Cl)c2)nc1,test_scaffolds
O=C(CCn1cnc2ccccc21)NC1CC1c1cccc(Cl)c1,test_scaffolds
Cc1nc(C)c(CC(=O)Nc2ccc(F)cc2OCC2CC2)c(=O)[nH]1,test_scaffolds
CCC(=O)NCC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
CC(NC(N)=O)C(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
CC(=O)Nc1nc2c(s1)CN(C(=O)c1ccc(=O)[nH]c1)CC2,test_scaffolds
CC(=O)Nc1nc2c(s1)CN(C(=O)c1ccc[nH]c1=O)CC2,test_scaffolds
CC(=O)Nc1nc2c(s1)CN(C(=O)c1cccn(C)c1=O)CC2,test_scaffolds
CC(=O)Nc1nc2c(s1)CN(C(=O)CC1CCCC1)CC2,test_scaffolds
CC(=O)Nc1nc2c(s1)CN(C(=O)Cc1cccs1)CC2,test_scaffolds
CC(=O)Nc1nc2c(s1)CN(C(=O)c1ccco1)CC2,test_scaffolds
CC(=O)Nc1nc2c(s1)CN(C(=O)c1ccsc1)CC2,test_scaffolds
CC(=O)Nc1nc2c(s1)CN(CC(=O)NCc1ccco1)CC2,test_scaffolds
CC(=O)Nc1nc2c(s1)CN(S(=O)(=O)C1CCCCC1)CC2,test_scaffolds
O=C(Nc1nc2c(s1)CN(C(=O)c1ccno1)CC2)C1CC1,test_scaffolds
O=C(Nc1nc2c(s1)CN(C(=O)C1CCCCC1)CC2)C1CC1,test_scaffolds
O=C(Nc1nc2c(s1)CN(C(=O)c1cccnc1)CC2)C1CC1,test_scaffolds
O=C(Nc1nc2c(s1)CN(C(=O)c1cnccn1)CC2)C1CC1,test_scaffolds
O=C(Nc1nc2c(s1)CN(Cc1cc(F)ccc1F)CC2)C1CC1,test_scaffolds
O=C(Nc1nc2c(s1)CN(Cc1cc(F)cc(F)c1)CC2)C1CC1,test_scaffolds
O=C(Nc1nc2c(s1)CN(C(=O)NC1CCCCC1)CC2)C1CC1,test_scaffolds
O=C(Nc1nc2c(s1)CN(C(=O)C1CCC1)CC2)c1cccs1,test_scaffolds
CC(C)NC(=O)Nc1nc2c(s1)CN(C(=O)c1ccco1)CC2,test_scaffolds
Cn1nc(C2CCN(C(=O)Cc3ccccc3)CC2)n(C2CC2)c1=O,test_scaffolds
Cn1nc(C2CCN(C(=O)c3ccncc3)CC2)n(C2CC2)c1=O,test_scaffolds
Cn1cc(C(=O)N2CCC(c3nn(C)c(=O)n3C3CC3)CC2)nn1,test_scaffolds
CC(C)n1c(C2CCCN(C(=O)C3CCCCC3)C2)nn(C)c1=O,test_scaffolds
CC(C)n1c(C2CCCN(C(=O)CC3CCCC3)C2)nn(C)c1=O,test_scaffolds
CC(C)n1c(C2CCCN(C(=O)c3ccccc3)C2)nn(C)c1=O,test_scaffolds
Cc1ccccc1C(=O)N1CCCC(c2nn(C)c(=O)n2C(C)C)C1,test_scaffolds
Cc1cccc(C(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(c3nn(C)c(=O)n3C(C)C)C2)cc1,test_scaffolds
CC(C)n1c(C2CCCN(C(=O)c3ccccc3F)C2)nn(C)c1=O,test_scaffolds
CC(C)n1c(C2CCCN(C(=O)c3cccc(F)c3)C2)nn(C)c1=O,test_scaffolds
CC(C)n1c(C2CCCN(C(=O)c3ccc(F)cc3)C2)nn(C)c1=O,test_scaffolds
CC(C)n1c(C2CCCN(C(=O)c3cn(C)nn3)C2)nn(C)c1=O,test_scaffolds
O=C(Nc1nc2c(s1)COCC2)c1cc(-c2ccc(F)cc2)n[nH]1,test_scaffolds
Cn1nc(C(=O)Nc2nc3c(s2)COCC3)ccc1=O,test_scaffolds
O=C(Nc1nc2c(s1)COCC2)c1cc(-c2ccccc2)n[nH]1,test_scaffolds
Cc1nc(C)c(C(=O)Nc2nc3c(s2)COCC3)s1,test_scaffolds
COc1cccc2sc(N3CC(OC(=O)c4ccccn4)C3)nc12,test_scaffolds
COc1cccc2sc(N3CC(OC(=O)c4cc(C)no4)C3)nc12,test_scaffolds
Cc1cc(C(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)c(C)o1,test_scaffolds
O=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccccn1,test_scaffolds
Cc1cc(C(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)on1,test_scaffolds
O=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccno1,test_scaffolds
O=C(OC1CN(c2nc3ccccc3s2)C1)c1ccccn1,test_scaffolds
O=C(OC1CN(c2nc3ccccc3s2)C1)c1ccno1,test_scaffolds
O=C(c1cc2ccccc2[nH]1)N(CC(F)(F)F)C1CCOCC1,test_scaffolds
O=C(C1CCCCC1)N(CC(F)(F)F)C1CCOCC1,test_scaffolds
Cc1nc2ccccn2c1C(=O)N(CC(F)(F)F)C1CCOCC1,test_scaffolds
O=C(Cn1cccn1)N(CC(F)(F)F)C1CCOCC1,test_scaffolds
O=C(C1CC=CCC1)N(CC(F)(F)F)C1CCOCC1,test_scaffolds
CC(c1ccccc1)N(CC1CCC1)C(=O)c1cc(C(N)=O)cs1,test_scaffolds
CC(c1ccccc1)N(CC1CCC1)C(=O)Cn1ccc(=O)[nH]c1=O,test_scaffolds
CC(c1ccccc1)N(CC1CCC1)C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
Cc1cc(NC(=O)CCc2ccncc2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)CCOc2ccccc2F)ccc1C(=O)N(C)C,test_scaffolds
CCC(=O)NCC(=O)Nc1ccccc1OCC1CC1,test_scaffolds
O=C(Nc1ccccc1OCC1CC1)c1cc(Cl)c[nH]1,test_scaffolds
O=C(Nc1ccccc1OCC1CC1)c1ccc[nH]1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2OCC2CC2)c1C,test_scaffolds
CC(NC(N)=O)C(=O)Nc1ccccc1OCC1CC1,test_scaffolds
CC(NC(=O)C(C)(C)C)C(=O)Nc1ccccc1OCC1CC1,test_scaffolds
CC(C)(C)C(=O)NCC(=O)Nc1ccccc1OCC1CC1,test_scaffolds
NC(=O)c1ccc(C(=O)N=c2[nH]c3ccccc3n2C2CCCC2)cc1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(C)c(N3CCCS3(=O)=O)c2)[nH]n1,test_scaffolds
O=c1c2ccccc2nc(SCCCCO)n1C1CC1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCCC(NC(C)=O)C2)c1C,test_scaffolds
CC(=O)NC1CCCN(C(C)C(=O)Nc2nc3ccccc3s2)C1,test_scaffolds
CCOC(=O)NCCOc1cc(N2CCOCC2)nc(C)n1,test_scaffolds
Cc1nc(OCCNC(=O)c2ccccn2)cc(N2CCCCC2)n1,test_scaffolds
Cc1nc(OCCNC(=O)c2cccnc2)cc(N2CCCCC2)n1,test_scaffolds
Cc1nc(OCCNC(=O)c2cccs2)cc(N2CCCC2)n1,test_scaffolds
CCS(=O)(=O)NCCOc1cc(N2CCOCC2)nc(C)n1,test_scaffolds
Cc1nc(OCCNS(C)(=O)=O)cc(N2CCOCC2)n1,test_scaffolds
Cc1nc(OCCNS(=O)(=O)C(C)C)cc(N2CCOCC2)n1,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N(CCc1cccs1)C1CC1,test_scaffolds
CSc1ncccc1C(=O)N(CCc1cccs1)C1CC1,test_scaffolds
Cc1ccsc1C(O)CNC(=O)C1CCCC1,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1ccccc1,test_scaffolds
Cc1ccccc1C(=O)NCC(O)c1sccc1C,test_scaffolds
Cc1ccc(C(=O)NCC(O)c2sccc2C)cc1,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1ccccc1F,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1ccc(F)cc1,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1cccc(F)c1,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1ccc(C#N)cc1,test_scaffolds
CCc1ccc(C(=O)NCC(O)c2sccc2C)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)NCC(O)c2sccc2C)c1,test_scaffolds
Cc1ccc(C)c(C(=O)NCC(O)c2sccc2C)c1,test_scaffolds
Cc1ccc(C(=O)NCC(O)c2sccc2C)c(C)c1,test_scaffolds
Cc1ccc(C(=O)NCC(O)c2sccc2C)cc1C,test_scaffolds
COc1ccc(C(=O)NCC(O)c2sccc2C)cc1,test_scaffolds
COc1cccc(C(=O)NCC(O)c2sccc2C)c1,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1ccc(Cl)cc1,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1cccc(Cl)c1,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1ccc(F)cc1F,test_scaffolds
Cc1cc(C)c(C(=O)NCC(O)c2sccc2C)c(C)c1,test_scaffolds
CCOc1ccccc1C(=O)NCC(O)c1sccc1C,test_scaffolds
CCOc1ccc(C(=O)NCC(O)c2sccc2C)cc1,test_scaffolds
CSc1ncccc1C(=O)NCC(O)c1sccc1C,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1ccc(F)cc1Cl,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1ccc(OC(C)C)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)NCC(O)c2sccc2C)c1,test_scaffolds
COc1cccc(C(=O)NCC(O)c2sccc2C)c1OC,test_scaffolds
COc1cccc(OC)c1C(=O)NCC(O)c1sccc1C,test_scaffolds
COc1ccc(C(=O)NCC(O)c2sccc2C)c(OC)c1,test_scaffolds
COc1ccc(C(=O)NCC(O)c2sccc2C)cc1OC,test_scaffolds
COc1ccc(Cl)cc1C(=O)NCC(O)c1sccc1C,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1cccc(C(F)(F)F)c1,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1cc(Cl)ccc1Cl,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1ccc(Cl)cc1Cl,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1cccc(Br)c1,test_scaffolds
Cc1ccsc1C(O)CNC(=O)c1ccc(Br)cc1,test_scaffolds
Cc1cc(CN(C)Cc2nccn2C(F)F)c2ccccc2n1,test_scaffolds
Cc1ccsc1C(O)CNC(=O)NCCc1ccccc1,test_scaffolds
Cc1ccsc1C(O)CNC(=O)NCc1cccc2ccccc12,test_scaffolds
O=C(Cc1cccs1)NCC(O)(c1cccs1)C1CC1,test_scaffolds
O=C(NCC(O)(c1cccs1)C1CC1)c1cnc2ccccc2n1,test_scaffolds
O=C(NCC(O)(c1cccs1)C1CC1)Nc1cccs1,test_scaffolds
CC(O)(CNC(=O)C1CCC1)c1ccc2c(c1)OCO2,test_scaffolds
CC(O)(CNC(=O)c1cc2ccccc2o1)c1ccc2c(c1)OCO2,test_scaffolds
COC(=O)CN(Cc1cccc(OC)c1)C1CCC(O)CC1,test_scaffolds
CCc1ccc(C2COCCN2Cc2nnc(-c3cccs3)o2)o1,test_scaffolds
c1coc(C2CCCCCN2Cc2nnc(C3CC3)o2)c1,test_scaffolds
CCCc1noc(CN2CCCCCC2c2ccco2)n1,test_scaffolds
CC1CC(c2ccc(F)cc2)CN1CC(O)CN1CCOCC1,test_scaffolds
CCOC(C)c1nc(CSc2nnc(SC)s2)cs1,test_scaffolds
CCOC(C)c1nc(CSc2nncs2)cs1,test_scaffolds
CCOC(C)c1nc(CSc2ccccn2)cs1,test_scaffolds
CCOC(C)c1nc(CSc2nnnn2C)cs1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2ccccc2)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2ccccc2C)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2cccc(C)c2)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2ccc(C)cc2)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2ccccc2F)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2ccc(C#N)cc2)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2ccc(OC)cc2)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2cccc(OC)c2)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2ccc(Cl)cc2)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2ccccc2Cl)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2ccc(F)cc2F)cc1,test_scaffolds
COc1ccc(CC(C)(O)CNC(=O)c2ccc(F)c(F)c2)cc1,test_scaffolds
Cc1cc(C(=O)NCC(O)C2CCCCC2)no1,test_scaffolds
O=S(=O)(NCC(O)C1CCCCC1)c1cccs1,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1ccccc1,test_scaffolds
Cc1cccc(C(=O)NCC2(O)CCc3ccccc32)c1,test_scaffolds
Cc1ccc(C(=O)NCC2(O)CCc3ccccc32)cc1,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1ccc(F)cc1,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1cccc(F)c1,test_scaffolds
N#Cc1ccc(C(=O)NCC2(O)CCc3ccccc32)cc1,test_scaffolds
CCc1ccc(C(=O)NCC2(O)CCc3ccccc32)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)NCC2(O)CCc3ccccc32)c1,test_scaffolds
Cc1ccc(C)c(C(=O)NCC2(O)CCc3ccccc32)c1,test_scaffolds
Cc1ccc(C(=O)NCC2(O)CCc3ccccc32)c(C)c1,test_scaffolds
Cc1ccc(C(=O)NCC2(O)CCc3ccccc32)cc1C,test_scaffolds
COc1ccc(C(=O)NCC2(O)CCc3ccccc32)cc1,test_scaffolds
COc1cccc(C(=O)NCC2(O)CCc3ccccc32)c1,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1ccccc1Cl,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1cccc(Cl)c1,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1c(F)cccc1F,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1ccc(F)cc1F,test_scaffolds
CCOc1ccccc1C(=O)NCC1(O)CCc2ccccc21,test_scaffolds
CCOc1ccc(C(=O)NCC2(O)CCc3ccccc32)cc1,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1ccc(F)cc1Cl,test_scaffolds
CC(C)Oc1ccc(C(=O)NCC2(O)CCc3ccccc32)cc1,test_scaffolds
COc1cccc(C(=O)NCC2(O)CCc3ccccc32)c1OC,test_scaffolds
COc1cccc(OC)c1C(=O)NCC1(O)CCc2ccccc21,test_scaffolds
COc1ccc(C(=O)NCC2(O)CCc3ccccc32)c(OC)c1,test_scaffolds
COc1ccc(C(=O)NCC2(O)CCc3ccccc32)cc1OC,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1ccccc1C(F)(F)F,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1cccc(Br)c1,test_scaffolds
O=C(NCC1(O)CCc2ccccc21)c1ccc(Br)cc1,test_scaffolds
O=S(=O)(NCC1(O)CCc2ccccc21)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1ccco1)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1ccccc1)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1cccnc1)c1cccs1,test_scaffolds
Cc1cccc(C(=O)NCC(C)(O)c2cccs2)c1,test_scaffolds
Cc1ccc(C(=O)NCC(C)(O)c2cccs2)cc1,test_scaffolds
CC(O)(CNC(=O)c1ccccc1F)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1ccc(F)cc1)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1cccc(F)c1)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1ccc(C#N)cc1)c1cccs1,test_scaffolds
CCc1ccc(C(=O)NCC(C)(O)c2cccs2)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)NCC(C)(O)c2cccs2)c1,test_scaffolds
Cc1ccc(C)c(C(=O)NCC(C)(O)c2cccs2)c1,test_scaffolds
Cc1ccc(C(=O)NCC(C)(O)c2cccs2)c(C)c1,test_scaffolds
Cc1ccc(C(=O)NCC(C)(O)c2cccs2)cc1C,test_scaffolds
COc1ccc(C(=O)NCC(C)(O)c2cccs2)cc1,test_scaffolds
COc1cccc(C(=O)NCC(C)(O)c2cccs2)c1,test_scaffolds
CC(O)(CNC(=O)c1ccc(Cl)cc1)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1cccc(Cl)c1)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1ccc(F)cc1F)c1cccs1,test_scaffolds
CN(C)c1cccc(C(=O)NCC(C)(O)c2cccs2)c1,test_scaffolds
CCOc1ccccc1C(=O)NCC(C)(O)c1cccs1,test_scaffolds
CCOc1ccc(C(=O)NCC(C)(O)c2cccs2)cc1,test_scaffolds
CSc1ccccc1C(=O)NCC(C)(O)c1cccs1,test_scaffolds
CSc1ncccc1C(=O)NCC(C)(O)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1ccc(F)cc1Cl)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1cc(-c2ccco2)on1)c1cccs1,test_scaffolds
COc1cc(OC)cc(C(=O)NCC(C)(O)c2cccs2)c1,test_scaffolds
COc1cccc(C(=O)NCC(C)(O)c2cccs2)c1OC,test_scaffolds
COc1cccc(OC)c1C(=O)NCC(C)(O)c1cccs1,test_scaffolds
COc1ccc(C(=O)NCC(C)(O)c2cccs2)c(OC)c1,test_scaffolds
COc1ccc(C(=O)NCC(C)(O)c2cccs2)cc1OC,test_scaffolds
CC(O)(CNC(=O)c1cccc(C(F)(F)F)c1)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1ccccc1C(F)(F)F)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1cccc(Br)c1)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1ccc(Br)cc1)c1cccs1,test_scaffolds
Cc1cc(C(=O)NCC(O)c2cccs2)c(C)o1,test_scaffolds
CCc1ccc(C(=O)NCC(O)c2cccs2)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)NCC(O)c2cccs2)c1,test_scaffolds
Cc1ccc(C(=O)NCC(O)c2cccs2)c(C)c1,test_scaffolds
O=C(NCC(O)c1cccs1)c1c(F)cccc1F,test_scaffolds
O=C(NCC(O)c1cccs1)c1ccc(F)cc1F,test_scaffolds
CCCc1ccc(C(=O)NCC(O)c2cccs2)cc1,test_scaffolds
Cc1cc(C)c(C(=O)NCC(O)c2cccs2)c(C)c1,test_scaffolds
CCOc1ccccc1C(=O)NCC(O)c1cccs1,test_scaffolds
CCOc1ccc(C(=O)NCC(O)c2cccs2)cc1,test_scaffolds
CSc1ccccc1C(=O)NCC(O)c1cccs1,test_scaffolds
CSc1ncccc1C(=O)NCC(O)c1cccs1,test_scaffolds
O=C(NCC(O)c1cccs1)c1ccc(F)cc1Cl,test_scaffolds
COC(=O)c1ccc(C(=O)NCC(O)c2cccs2)cc1,test_scaffolds
CC(C)Oc1ccc(C(=O)NCC(O)c2cccs2)cc1,test_scaffolds
COc1cccc(C(=O)NCC(O)c2cccs2)c1OC,test_scaffolds
COc1ccc(C(=O)NCC(O)c2cccs2)c(OC)c1,test_scaffolds
CCSc1ccccc1C(=O)NCC(O)c1cccs1,test_scaffolds
COc1ccc(Cl)cc1C(=O)NCC(O)c1cccs1,test_scaffolds
O=C(NCC(O)c1cccs1)c1ccccc1C(F)(F)F,test_scaffolds
O=C(NCC(O)c1cccs1)c1cc(Cl)cc(Cl)c1,test_scaffolds
O=C(NCC(O)c1cccs1)c1cc(Cl)ccc1Cl,test_scaffolds
COc1ccc(C(=O)NCC(O)c2cccs2)c(OC)c1OC,test_scaffolds
CC(O)(CNS(=O)(=O)c1cccs1)c1cccs1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCC(C)(O)c1cccs1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(C)(O)c2cccs2)s1,test_scaffolds
CCc1ccc(S(=O)(=O)NCC(C)(O)c2cccs2)s1,test_scaffolds
CCc1ccc(CCNC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1,test_scaffolds
CC(O)(CNC(=O)NCCc1ccccc1)c1cccs1,test_scaffolds
COc1ccc(CCNC(=O)NCC(O)c2cccs2)cc1,test_scaffolds
CC(=O)N(Cc1ccc(NC(=O)Nc2cnn(C)c2)cc1)C1CC1,test_scaffolds
Cn1cc(NC(=O)NCC2(c3ccccc3F)CC2)cn1,test_scaffolds
CCc1ccc(CCNC(=O)Nc2ccc(NC(C)=O)cc2)cc1,test_scaffolds
CCc1ccc(CCNC(=O)Nc2cccc(NC(C)=O)c2)cc1,test_scaffolds
CCc1ccc(CCNC(=O)Nc2ccc(C(=O)NC)cc2)cc1,test_scaffolds
CC(=O)c1cc(F)ccc1OCC(=O)N(C1CCCC1)C1CC1,test_scaffolds
Cc1ccsc1CNC(=O)COc1ccccc1C(N)=O,test_scaffolds
CCc1ccc(CCNC(=O)Nc2ccc(F)c(NC(C)=O)c2)cc1,test_scaffolds
Cc1cc(C(=O)N2CCC3(CC2)OCCCO3)c(C)o1,test_scaffolds
O=C(N1CCC2(CC1)OCCCO2)C1(c2cccs2)CC1,test_scaffolds
O=C(NCc1ccc(Cl)cc1)N1CCC2(CC1)OCCCO2,test_scaffolds
FC(F)(F)c1ccc(Sc2cc(-n3ccnc3)ncn2)nc1,test_scaffolds
Cc1noc(-c2ccnc(NCc3cccc(COC(C)C)c3)c2)n1,test_scaffolds
COc1ccc(CNc2cc(-c3nc(C)no3)ccn2)c(OC)c1,test_scaffolds
O=C(NCC1(O)CCOCC1)c1cc(-c2ccco2)on1,test_scaffolds
Cc1nc(-n2cccc2)sc1C(=O)NCc1cnn2ccccc12,test_scaffolds
O=C(NCc1cnn2ccccc12)c1cc(-c2cccs2)n[nH]1,test_scaffolds
O=C(CC1CCCCC1)NCc1cnn2ccccc12,test_scaffolds
O=C(NCc1cnn2ccccc12)c1ccccc1,test_scaffolds
Cc1cccc(C(=O)NCc2cnn3ccccc23)c1,test_scaffolds
Cc1ccc(C(=O)NCc2cnn3ccccc23)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)NCc2cnn3ccccc23)c1,test_scaffolds
Cc1ccc(C(=O)NCc2cnn3ccccc23)cc1C,test_scaffolds
COc1ccccc1C(=O)NCc1cnn2ccccc12,test_scaffolds
COc1cccc(C(=O)NCc2cnn3ccccc23)c1,test_scaffolds
CCOc1ccc(C(=O)NCc2cnn3ccccc23)cc1,test_scaffolds
CC(C)Oc1ccc(C(=O)NCc2cnn3ccccc23)cc1,test_scaffolds
COc1ccc(C(=O)NCc2cnn3ccccc23)c(OC)c1,test_scaffolds
COc1ccc(C(=O)NCc2cnn3ccccc23)cc1OC,test_scaffolds
COc1cc(OC)cc(C(=O)NCc2cnn3ccccc23)c1,test_scaffolds
CCOc1ccc(C(=O)NCc2cnn3ccccc23)cc1OCC,test_scaffolds
COc1cc(C(=O)NCc2cnn3ccccc23)cc(OC)c1OC,test_scaffolds
O=C(NCc1cnn2ccccc12)c1ccccc1F,test_scaffolds
O=C(NCc1cnn2ccccc12)c1cccc(F)c1,test_scaffolds
O=C(NCc1cnn2ccccc12)c1ccc(F)cc1,test_scaffolds
O=C(NCc1cnn2ccccc12)c1cccc(Cl)c1,test_scaffolds
O=C(NCc1cnn2ccccc12)c1ccc(Cl)cc1,test_scaffolds
O=C(NCc1cnn2ccccc12)c1cccc(Br)c1,test_scaffolds
O=C(NCc1cnn2ccccc12)c1ccc(Br)cc1,test_scaffolds
O=C(NCc1cnn2ccccc12)c1c(F)cccc1F,test_scaffolds
O=C(NCc1cnn2ccccc12)c1ccc(Cl)cc1Cl,test_scaffolds
O=C(NCc1cnn2ccccc12)c1cc(Cl)ccc1Cl,test_scaffolds
O=C(NCc1cnn2ccccc12)c1ccccc1C(F)(F)F,test_scaffolds
O=C(NCc1cnn2ccccc12)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(NCc1cnn2ccccc12)c1cccs1,test_scaffolds
COC(=O)c1ccccc1C(=O)NCc1cnn2ccccc12,test_scaffolds
CSc1ccccc1C(=O)NCc1cnn2ccccc12,test_scaffolds
CCSc1ccccc1C(=O)NCc1cnn2ccccc12,test_scaffolds
O=C(NCc1cnn2ccccc12)c1ccc(F)cc1Cl,test_scaffolds
CN(C)c1ccc(C(=O)NCc2cnn3ccccc23)cc1,test_scaffolds
N#Cc1ccc(C(=O)NCc2cnn3ccccc23)cc1,test_scaffolds
Cc1csc(C(=O)NCc2cnn3ccccc23)c1,test_scaffolds
O=C(NCc1cnn2ccccc12)c1ccc2[nH]ccc2c1,test_scaffolds
O=C(NCc1ccccc1)NCc1cnn2ccccc12,test_scaffolds
COc1ccc(CNC(=O)NCc2cnn3ccccc23)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCc2cnn3ccccc23)s1,test_scaffolds
O=C(Cn1ncccc1=O)NCCn1nc(-n2cccn2)ccc1=O,test_scaffolds
O=C(NCCn1nc(-n2cccn2)ccc1=O)C1CCCCC1,test_scaffolds
Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)C3CCCCC3)n2)n1,test_scaffolds
CC(CNC(=O)Cn1c(=O)[nH]c2ccccc21)N(C)c1ccccc1,test_scaffolds
CC(C)n1cnnc1SCC(=O)NCCN1CCc2ccccc21,test_scaffolds
O=C(Nc1cc(N2CCOCC2)ncn1)c1cccc2ccccc12,test_scaffolds
Cc1nc(C)c(C(=O)Nc2cc(N3CCOCC3)ncn2)s1,test_scaffolds
CC(C)C(=O)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
O=C(Nc1cc(N2CCOCC2)ncn1)c1ccc(=O)[nH]c1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
CC(=O)NCC(=O)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
Cc1ccc(NC(=O)Nc2cc(N3CCOCC3)ncn2)cc1,test_scaffolds
Cc1cccc(NC(=O)Nc2cc(N3CCOCC3)ncn2)c1,test_scaffolds
O=C(Nc1ccc(F)cc1)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
O=C(Nc1ccc(Cl)cc1)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
O=C(Nc1cccc(Cl)c1)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
COc1cccc(NC(=O)Nc2cc(N3CCOCC3)ncn2)c1,test_scaffolds
O=C(Nc1cc(N2CCOCC2)ncn1)Nc1ccc(F)cc1F,test_scaffolds
COc1ccc(NC(=O)Nc2cc(N3CCOCC3)ncn2)cc1,test_scaffolds
CC(C)(C)NC(=O)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
O=C(Nc1cccc(F)c1)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
O=C(Nc1cc(N2CCOCC2)ncn1)Nc1ccccc1F,test_scaffolds
COc1ccccc1NC(=O)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
Cc1ccc(NC(=O)Nc2cc(N3CCOCC3)ncn2)cc1C,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
O=C(Nc1cc(N2CCOCC2)ncn1)Nc1cc(F)ccc1F,test_scaffolds
Cc1ccc(NC(=O)Nc2cc(N3CCOCC3)ncn2)cc1F,test_scaffolds
Cc1cccc(NC(=O)Nc2cc(N3CCOCC3)ncn2)c1C,test_scaffolds
CCc1ccccc1NC(=O)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
Cc1cc(C)cc(NC(=O)Nc2cc(N3CCOCC3)ncn2)c1,test_scaffolds
O=C(Nc1cc(N2CCOCC2)ncn1)Nc1ccccc1Cl,test_scaffolds
Cc1ccccc1NC(=O)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
Cc1ccc(NC(=O)Nc2cc(N3CCOCC3)ncn2)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)Nc2cc(N3CCOCC3)ncn2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
CCOc1ccccc1NC(=O)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
O=C(Nc1cc(N2CCOCC2)ncn1)Nc1cccs1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
CC(C)c1ccc(NC(=O)Nc2cc(N3CCOCC3)ncn2)cc1,test_scaffolds
CCc1ccc(NC(=O)Nc2cc(N3CCOCC3)ncn2)cc1,test_scaffolds
Cc1ccc(NC(=O)Nc2cc(N3CCOCC3)ncn2)cc1Cl,test_scaffolds
CC(C)NC(=O)Nc1cc(N2CCOCC2)ncn1,test_scaffolds
O=C(Cc1cccs1)Nc1cc(N2CCCCC2)ncn1,test_scaffolds
O=C(Nc1cc(N2CCCCC2)ncn1)c1cc2ccccc2o1,test_scaffolds
O=C(Cn1ncccc1=O)Nc1cc(N2CCCCC2)ncn1,test_scaffolds
Cc1ccc(=O)n(CC(=O)Nc2cc(N3CCCCC3)ncn2)n1,test_scaffolds
O=C(Cn1cnc2ccccc21)Nc1cc(N2CCCCC2)ncn1,test_scaffolds
O=C(Nc1cc(N2CCCCC2)ncn1)c1cc(-c2ccccc2)n[nH]1,test_scaffolds
O=C(Nc1cc(N2CCCCC2)ncn1)C1CCCCC1,test_scaffolds
Cc1csc(C(=O)Nc2cc(N3CCCCC3)ncn2)c1,test_scaffolds
O=C(Cn1cccc1)Nc1cc(N2CCCCC2)ncn1,test_scaffolds
O=C(Nc1cc(N2CCCCC2)ncn1)c1ncccn1,test_scaffolds
COc1ccc(C(=O)Nc2cc(N3CCCCC3)ncn2)nn1,test_scaffolds
O=C(Nc1cc(N2CCCC2)ncn1)C1CCCC1,test_scaffolds
O=C(CCCc1ccccc1)Nc1cc(N2CCCC2)ncn1,test_scaffolds
O=C(Nc1cc(N2CCCC2)ncn1)c1cccc(-n2cnnn2)c1,test_scaffolds
Cn1nc(C(=O)Nc2cc(N3CCCC3)ncn2)ccc1=O,test_scaffolds
O=C(Nc1cc(N2CCCC2)ncn1)c1cc(-c2ccco2)n[nH]1,test_scaffolds
Cc1nc2ccccn2c1C(=O)Nc1cc(N2CCCC2)ncn1,test_scaffolds
O=C(Cc1cn2ccsc2n1)Nc1cc(N2CCCC2)ncn1,test_scaffolds
O=C(Nc1cc(N2CCN(c3ccccc3)CC2)ncn1)c1ccco1,test_scaffolds
CC1CCN(c2cc(NC(=O)Cc3cccs3)ncn2)CC1,test_scaffolds
CC1CCN(c2cc(NC(=O)c3cccs3)ncn2)CC1,test_scaffolds
CC1CCN(c2cc(NC(=O)c3cc4ccccc4o3)ncn2)CC1,test_scaffolds
CC1CCN(c2cc(NC(=O)Cn3ncccc3=O)ncn2)CC1,test_scaffolds
CC1CCN(c2cc(NC(=O)C3CCCCC3)ncn2)CC1,test_scaffolds
Cc1csc(C(=O)Nc2cc(N3CCC(C)CC3)ncn2)c1,test_scaffolds
CC1CCN(c2cc(NC(=O)c3ncccn3)ncn2)CC1,test_scaffolds
COc1ccc(C(=O)Nc2cc(N3CCC(C)CC3)ncn2)nn1,test_scaffolds
COc1cc(NC(=O)c2cc(Br)ccc2Cl)ncn1,test_scaffolds
COc1cc(NC(=O)c2c(F)cccc2Cl)ncn1,test_scaffolds
COc1cc(NC(=O)c2ccc(F)cc2Cl)ncn1,test_scaffolds
CCOc1cc(NC(=O)c2cc(-c3ccc(F)cc3)nn2C)ncn1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)N3CCOCC3CC(C)C)cc12,test_scaffolds
CCN(CC)C(=O)CCCNC(=O)c1ccnc2ccccc12,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)CN(C)c1ccc(F)cc1,test_scaffolds
O=C(COc1cc(Cl)cc(Cl)c1)N1CCC2(CC1)OCCO2,test_scaffolds
CN(CC(F)(F)F)C(=O)CSc1ccc2ccccc2n1,test_scaffolds
COCc1ccccc1CNC(=O)CSc1nc2ccccc2[nH]1,test_scaffolds
Cc1ccsc1CNC(=O)CSc1nc2ccccc2[nH]1,test_scaffolds
CC(C)CN(C(=O)CSc1nnnn1-c1ccccc1)C1CC1,test_scaffolds
O=C(COc1ccc2c(c1)OCO2)NCc1cc(F)cc(F)c1,test_scaffolds
COC(=O)c1ccc(OCC(=O)N2CCCC(C(F)(F)F)C2)cc1,test_scaffolds
COC(=O)c1ccc(OCC(=O)NCc2sccc2C)cc1,test_scaffolds
COC(=O)c1ccc(OCC(=O)N(C2CCCC2)C2CC2)cc1,test_scaffolds
NC(=O)C1CCN(c2ccc3cc(Br)ccc3n2)CC1,test_scaffolds
CCOc1ccc(C2CCCN2C(=O)CSc2nnnn2C)cc1,test_scaffolds
COCc1ccccc1CNC(=O)CSc1nnnn1C,test_scaffolds
COCc1ccc(CNC(=O)CSc2nnnn2C)cc1,test_scaffolds
COc1ccccc1C(C)N(C)C(=O)CSc1nnnn1C,test_scaffolds
Cn1nnnc1SCC(=O)NCc1cc(F)cc(F)c1,test_scaffolds
Cn1nnnc1SCC(=O)NCCc1ccsc1,test_scaffolds
CCOc1cccc(CNC(=O)CSc2nnnn2C)c1,test_scaffolds
Cc1cc(NC(=O)CSc2nnnn2C)n(C(C)(C)C)n1,test_scaffolds
CC(=O)NC1CCCN(C(=O)COc2cccc(Cl)c2Cl)C1,test_scaffolds
COc1cccc(OCC(=O)N2CCCC(NC(C)=O)C2)c1,test_scaffolds
CCOc1cc2c(cc1CN(C)Cc1nnc(C)n1C)OC(C)C2,test_scaffolds
CC(C1CC1)N(C(=O)CSc1ccccn1)C1CC1,test_scaffolds
O=C(CS(=O)(=O)c1ccccc1)N(C1CCCC1)C1CC1,test_scaffolds
Cc1ccc(S(=O)(=O)CC(=O)N(C2CCCC2)C2CC2)cc1,test_scaffolds
Cc1nnc(SCC(=O)NCCN2CCc3ccccc32)n1N,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)NCCOC3CCCCC3C)c2n1,test_scaffolds
CC(C)(C)n1cc(C(=O)Nc2ccc(N3CCCCC3)cn2)cn1,test_scaffolds
COc1ccc(OC)c(CN(C)c2cc(-c3nc(C)no3)ccn2)c1,test_scaffolds
CC(=O)NC1CCN(c2ccc3cc(Br)ccc3n2)CC1,test_scaffolds
CC(C)(C)c1nnc(SCC(=O)N(C2CCCC2)C2CC2)n1N,test_scaffolds
CC(C1CC1)N(C(=O)CSc1nnc2n1CCCCC2)C1CC1,test_scaffolds
CC1CN(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)c2ccccc21,test_scaffolds
CC1CN(C(=O)c2ccc(-n3ccnc3)nc2)c2ccccc21,test_scaffolds
Cc1occc1C(=O)NCC(=O)N1CC(C)c2ccccc21,test_scaffolds
CC(C1CC1)N(C(=O)CSc1nnc(C2CC2)n1C)C1CC1,test_scaffolds
COc1ccccc1OCCSc1nnc(C2CC2)n1C,test_scaffolds
CC(Sc1nnc(C2CC2)n1C)c1nc(C2CC2)no1,test_scaffolds
O=C(CSc1nncs1)NCc1cc2ccccc2o1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3cccc(OC(F)F)c3)c2n1,test_scaffolds
COC(=O)c1cccc(OCC(=O)N2CCCC(C(F)(F)F)C2)c1,test_scaffolds
COC(=O)c1cccc(OCC(=O)N(C2CCCC2)C2CC2)c1,test_scaffolds
Cc1nnc(SCC(=O)N(C)CC2CCCCC2)s1,test_scaffolds
Cc1csc(SCC(=O)N2CCCC(C(F)(F)F)C2)n1,test_scaffolds
Cc1csc(SCC(=O)N2CCC3(CC2)OCCO3)n1,test_scaffolds
CCCC(=O)Nc1ccc(CNC(=O)c2ccc[nH]2)cc1,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,test_scaffolds
Cn1cc(NC(=O)Nc2ccccc2N2CCCCC2)cn1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(C)c2)cc1Br,test_scaffolds
CCNC(=O)COc1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3ccc4cc[nH]c4c3)c2)n1,test_scaffolds
COc1ccccc1OCCSc1nnc(SC)s1,test_scaffolds
CC(C)CC(NC(N)=O)C(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
Cc1ccsc1CNC(=O)COc1ccc(S(C)(=O)=O)cc1,test_scaffolds
Cn1c(SCC(=O)N(C2CCCC2)C2CC2)n[nH]c1=O,test_scaffolds
CC(C1CC1)N(C(=O)CSc1nc(N)c(C#N)cc1C#N)C1CC1,test_scaffolds
CCCC(=O)Nc1cccc(CNC(=O)c2ccc[nH]2)c1,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2ccc(-n3ccnc3C)nc2)CC1,test_scaffolds
O=C(NCCS(=O)(=O)c1ccccc1)c1cccc2ncccc12,test_scaffolds
CCOc1cc(CNc2cc(-c3nc(C)no3)ccn2)ccc1OC,test_scaffolds
Cc1ccc(-n2nnnc2N2CCC(OC3CCOCC3)CC2)cc1,test_scaffolds
CNC(=O)c1cccc(CCNc2ccc3nnc(C)n3n2)c1,test_scaffolds
CNC(=O)c1cccc(CCNc2nc3ccccc3c(=O)[nH]2)c1,test_scaffolds
CCn1c(SCC(=O)N(C2CCCC2)C2CC2)nnc1C1CC1,test_scaffolds
O=C(COc1ccc(F)c(F)c1)N(C1CCCC1)C1CC1,test_scaffolds
CCc1ccc(CNC(=O)COc2ccc(F)c(F)c2)s1,test_scaffolds
Cc1ccsc1CNC(=O)COc1ccc(Cl)cc1C(N)=O,test_scaffolds
CC(=O)Nc1cc(NC(=O)CCc2ccncc2)ccc1C,test_scaffolds
CC(C)N(C(=O)Cn1nnc(-c2ccsc2)n1)C1CCCC1,test_scaffolds
Cc1ccccc1CC(C)NC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
COc1ccc(Sc2ccc(C#N)cn2)cc1OC,test_scaffolds
CN(C(=O)Cn1nnc(-c2ccc(C(N)=O)cc2)n1)c1nccs1,test_scaffolds
CC(C)(C)n1nnnc1SCC(=O)NCc1cc(F)cc(F)c1,test_scaffolds
O=C(Cn1cnc2cc(F)ccc2c1=O)NCc1cc(F)cc(F)c1,test_scaffolds
CC(C)Cn1nnnc1SCC(=O)NCc1cc(F)cc(F)c1,test_scaffolds
Cc1nc(NC(=O)c2cc(C(C)(C)C)nn2C)sc1SCC#N,test_scaffolds
CCc1ccc(CNC(=O)COc2cc(C)ccc2C(C)=O)s1,test_scaffolds
COc1ccccc1OCCSc1ncnc2ccsc12,test_scaffolds
CN(CC(F)(F)F)C(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
CCN(CC(C)C#N)C(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
CCN(CCC#N)C(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
CC(NC(=O)CSc1nc2c(cc1C#N)CCCC2)C(=O)N(C)C,test_scaffolds
CN(CC1CC1)C(=O)COc1cccc2c1CCC2=O,test_scaffolds
CCc1n[nH]c(SCC(=O)c2ccc(CC(C)C)cc2)n1,test_scaffolds
Cc1ccc(C(N)=O)c(OCC(=O)N(C2CCCC2)C2CC2)c1,test_scaffolds
CCc1ccc(CNC(=O)COc2cc(C)ccc2C(N)=O)s1,test_scaffolds
O=C(NCCNC(=O)c1cn2cccnc2n1)c1ccc(O)cc1,test_scaffolds
CCN(CC(=O)N(C)Cc1cnn(C)c1)c1ccccc1C,test_scaffolds
CCN(CC(=O)N(C)Cc1cnn(C)c1)c1ccc(F)cc1,test_scaffolds
CCN(CC(=O)NC(C)c1ccco1)c1ccc(F)c(F)c1,test_scaffolds
CCN(CC(=O)N(C)Cc1cnn(C)c1)c1cccc(F)c1,test_scaffolds
COc1cc(C)ccc1OCCOc1ccc(C#N)cc1OC,test_scaffolds
CN(C)S(=O)(=O)c1ccc2nnn(OCc3ccon3)c2c1,test_scaffolds
COc1cc(C#N)ccc1OCCOc1ccc(SC)cc1,test_scaffolds
COc1cc(C#N)ccc1OCCOc1cccc(C(N)=O)c1,test_scaffolds
CNC(=O)c1ccccc1OCCOc1ccc(C#N)cc1OC,test_scaffolds
COc1ccc(OCCOc2ccc(C#N)cc2OC)cc1F,test_scaffolds
COc1cc(C#N)ccc1OCCOc1cc(F)cc(F)c1,test_scaffolds
COc1cc(C#N)ccc1OCCOc1ccc(C#N)cc1C,test_scaffolds
Cn1cc(C(=O)Nc2ccc(OCc3ccon3)cc2)cn1,test_scaffolds
COc1cccc(-c2noc(Cn3nc(C)cc3C)n2)c1,test_scaffolds
CC1CC(C)CN(C(=O)COc2cccc(C(=O)NCCO)c2)C1,test_scaffolds
CC1CCCCN1C(=O)COc1cccc(C(=O)NCCO)c1,test_scaffolds
O=C(NCCO)c1cccc(OCC(=O)N2CCCCC2)c1,test_scaffolds
CCc1nc(COc2cccc(C(=O)NCCO)c2)no1,test_scaffolds
CC(O)CNC(=O)c1cccc(OCC(=O)N2CC(C)CC(C)C2)c1,test_scaffolds
CC(O)CNC(=O)c1cccc(OCc2noc(C(C)(C)C)n2)c1,test_scaffolds
CC(O)CNC(=O)c1cccc(OCC(=O)N2CCCCC2C)c1,test_scaffolds
CC(O)CNC(=O)c1cccc(OCC(=O)N2CCCCC2)c1,test_scaffolds
CCc1nc(COc2cccc(C(=O)NCC(C)O)c2)no1,test_scaffolds
CC1CC(C)CN(C(=O)COc2ccc(C(=O)NCCO)cc2)C1,test_scaffolds
CC1CCCCN1C(=O)COc1ccc(C(=O)NCCO)cc1,test_scaffolds
CCc1nc(COc2ccc(C(=O)NCCO)cc2)no1,test_scaffolds
CCN(C(=O)COc1ccc(C)cn1)C1CCCCC1,test_scaffolds
Cc1ccc(OCC(=O)NC(C2CC2)C2CC2)nc1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)COc2ccc(C)cn2)cc1,test_scaffolds
Cc1ccc(OCC(=O)N(C)C2CCC(C)CC2)nc1,test_scaffolds
Cc1ccc(OCC(=O)NCC2CCCCC2)nc1,test_scaffolds
COC(=O)CCc1nc(COc2ccc(C)cc2Cl)no1,test_scaffolds
Cc1ccc(OCC(=O)N2CCCCC2)c(Cl)c1,test_scaffolds
CCc1nc(COc2ccc(C)cc2Cl)no1,test_scaffolds
Cc1ccc(OCC(=O)NCC2CCC2)c(Cl)c1,test_scaffolds
CCc1ccc(CNC(=O)Cn2c(CO)nc3ccccc32)s1,test_scaffolds
O=C(COc1cccc(-c2nnco2)c1)NCc1cc(F)cc(F)c1,test_scaffolds
CN(CC1CCCCC1)C(=O)COc1ccccn1,test_scaffolds
CC(C)N(C(=O)COc1ccccn1)C1CCCC1,test_scaffolds
O=C(CNC(=O)C1CCCC1)NCCC1CC2CCC1C2,test_scaffolds
O=C(NCCC1CC2CCC1C2)c1cn2cccnc2n1,test_scaffolds
COc1ccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)cc1F,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3ccc(OC(C)C)cc3)c2n1,test_scaffolds
Cc1ccc(SCC(=O)N(C2CC2)C(C)C2CC2)nc1,test_scaffolds
CC(C1CC1)N(C(=O)CSc1cc(C#N)ccn1)C1CC1,test_scaffolds
N#Cc1ccnc(SCC(=O)NCCCC2CCCCC2)c1,test_scaffolds
CC(NC(=O)CSc1cc(C#N)ccn1)C(=O)N1CCCCC1,test_scaffolds
CSc1nc2ncn(CC(=O)N3CCCC(C)C3)c(=O)c2s1,test_scaffolds
CSc1nc2ncn(CC(=O)N3CCCCC3C)c(=O)c2s1,test_scaffolds
CCCCCNC(=O)Cn1cnc2nc(SC)sc2c1=O,test_scaffolds
CCN(CCC#N)C(=O)Cn1cnc2nc(SC)sc2c1=O,test_scaffolds
CN(CC1CC1)C(=O)COc1cccc(NC(=O)c2ccccc2)c1,test_scaffolds
CC1CC(Sc2nnc(C(C)(C)C)o2)C(=O)O1,test_scaffolds
Cc1noc(CNc2ccc(C)c(S(=O)(=O)NC3CC3)c2C)n1,test_scaffolds
Cc1ccc(NCc2c(C)noc2C)c(C)c1S(=O)(=O)NC1CC1,test_scaffolds
CN(C)C(=O)CNc1ccc(F)cc1OCC1CC1,test_scaffolds
Fc1ccc(NCc2nc(C3CC3)no2)c(OCC2CC2)c1,test_scaffolds
Cc1cc(NCC(=O)NCC2CCCCC2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NCC(=O)NCc2ccco2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NCC(=O)NC(C)c2ccco2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NCC(=O)N(C)Cc2cnn(C)c2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NCc2nc(-c3cccs3)no2)ccc1C(=O)N(C)C,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCN(Cc3ccon3)CC2)cc1,test_scaffolds
O=S(=O)(c1cccc(Cl)c1)N1CCN(Cc2ccon2)CC1,test_scaffolds
NS(=O)(=O)CCN1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
O=S(=O)(c1ccc(F)cc1F)N1CCN(Cc2ccon2)CC1,test_scaffolds
CC1CCN(Cc2ccon2)c2ccccc2S1,test_scaffolds
Cc1ccsc1CNC(=O)CSc1nnc(C(C)(C)C)o1,test_scaffolds
CC(C)(C)c1nnc(SCC(=O)NC2(c3ccccc3)CCC2)o1,test_scaffolds
CCc1ccc(CNC(=O)CSc2nnc(C(C)(C)C)o2)s1,test_scaffolds
O=C(CSc1ccc(O)cc1)NCC1CCCc2ccccc21,test_scaffolds
CN(C(=O)CSc1ccc(O)cc1)c1nc2ccccc2s1,test_scaffolds
COc1ccccc1OCCSc1ccc(O)cc1,test_scaffolds
Cc1cc(NC(=O)CSc2nc(Cc3ccccc3)c(C)[nH]2)[nH]n1,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(CCS(N)(=O)=O)CC1,test_scaffolds
Cc1cc(=O)oc2cc(OCCN3CC(C)OCC3C)ccc12,test_scaffolds
Cc1cc(=O)oc2cc(OCCN3CCOCC3C)ccc12,test_scaffolds
CC(Cn1cncn1)NC(=O)Cn1cnc2c(cnn2C)c1=O,test_scaffolds
COC(=O)c1ccc2c(=O)[nH]c(-c3cccc(OC)c3)nc2c1,test_scaffolds
Cc1cccc(C(=O)Cc2nc3scc(C)c3c(=O)[nH]2)c1,test_scaffolds
Cc1csc2nc(CC(=O)c3cccc(Cl)c3)[nH]c(=O)c12,test_scaffolds
Cc1csc2nc(-c3ccc(-n4cccn4)nc3)[nH]c(=O)c12,test_scaffolds
Cc1csc2nc(Cc3ccc(-n4cccn4)cc3)[nH]c(=O)c12,test_scaffolds
COc1cccc(-c2nc3cc(OC(F)F)c(OC)cc3c(=O)[nH]2)c1,test_scaffolds
COc1cc2c(=O)[nH]c(-c3ccccc3)nc2cc1OC(F)F,test_scaffolds
COc1ccc(-c2nc3cc(OC(F)F)c(OC)cc3c(=O)[nH]2)cc1,test_scaffolds
Cc1occc1C(=O)Cc1nc2cc3ccccc3cc2c(=O)[nH]1,test_scaffolds
COc1cc(CN2CCN(C(C)=O)CC2)ccc1OCCO,test_scaffolds
CC(=O)N1CCN(Cc2ccc(OCC#N)cc2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ccccc2F)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(Cl)c(N)c2)CC1,test_scaffolds
COc1cc(CN2CCN(C(C)=O)CC2)cc(N)c1OC,test_scaffolds
COc1cc(CN2CCN(CCO)CC2)cc(N)c1O,test_scaffolds
COc1cc(CN2CCN(C(C)=O)CC2)cc(N)c1O,test_scaffolds
CC(=O)c1cn(Cc2ccccc2)c2ccc(F)cc12,test_scaffolds
CC(=O)c1cn(Cc2ccc(C)cc2)c2ccc(F)cc12,test_scaffolds
CC(=O)c1cn(Cc2cccc(C)c2)c2ccc(F)cc12,test_scaffolds
CCOC(=O)c1c[nH]c2ccc3nc(C)cn3c2c1=O,test_scaffolds
CCOC(=O)c1c[nH]c2ccc3nc(C)c(C)n3c2c1=O,test_scaffolds
COc1cc(OC)c2nccc(Br)c2c1,test_scaffolds
COc1cc(OC)c2c(Br)cc(C)nc2c1,test_scaffolds
COc1cc(OC)c2c(Br)ccnc2c1,test_scaffolds
COc1ccc2nc(C#N)cc(N3CCCC3)c2c1,test_scaffolds
COc1ccc2c(N3CCCC3)cc(C#N)nc2c1,test_scaffolds
COc1cc2nc(C#N)cc(C(C)C)c2cc1OC,test_scaffolds
COc1cc2nc(C#N)cc(N3CCCC3)c2cc1OC,test_scaffolds
COc1cccc2c(N3CCCC3)cc(C#N)nc12,test_scaffolds
COc1cc(OC)c2nc(C#N)cc(C(C)C)c2c1,test_scaffolds
COc1cc(OC)c2nc(C#N)cc(N3CCCC3)c2c1,test_scaffolds
COc1cc(OC)c2c(C(C)C)cc(C#N)nc2c1,test_scaffolds
COc1cc(OC)c2c(N(C)C)cc(C#N)nc2c1,test_scaffolds
COc1cc(OC)c2c(N3CCCC3)cc(C#N)nc2c1,test_scaffolds
COc1ccc(OC)c2c(C(C)C)cc(C#N)nc12,test_scaffolds
COc1ccc(OC)c2c(N3CCCC3)cc(C#N)nc12,test_scaffolds
COc1cc(C#N)nc2ccc(Br)cc12,test_scaffolds
COc1cc(-c2nc3ccc(Cl)cc3c(=O)[nH]2)cc(OC)c1OC,test_scaffolds
O=C(Cc1nc2ccc(Cl)cc2c(=O)[nH]1)NCc1ccccc1,test_scaffolds
O=c1[nH]c(-c2cccc(O)c2)nc2ccc(Cl)cc12,test_scaffolds
CCOc1cc(-c2nc3ccc(Cl)cc3c(=O)[nH]2)ccc1O,test_scaffolds
Cc1nc(Cc2nc3ccc(Cl)cc3c(=O)[nH]2)cs1,test_scaffolds
NS(=O)(=O)c1ccc(-c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1,test_scaffolds
CC(=O)Nc1ccc(-c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1,test_scaffolds
CC(NC(=O)Cc1nc2ccc(Cl)cc2c(=O)[nH]1)c1ccccc1,test_scaffolds
O=C(Cc1nc2ccc(Cl)cc2c(=O)[nH]1)N1CCCC1,test_scaffolds
COc1cc(-c2nc3ccc(Cl)cc3c(=O)[nH]2)ccc1O,test_scaffolds
Cc1ccc(-c2nc3ccc(Cl)cc3c(=O)[nH]2)o1,test_scaffolds
COCC(=O)Nc1ccc(-c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(-c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1,test_scaffolds
Cc1ccc2nc(CS(=O)(=O)c3ccc(Cl)cc3)[nH]c(=O)c2c1,test_scaffolds
Cc1ccc2nc(-c3cccc(O)c3)[nH]c(=O)c2c1,test_scaffolds
COc1ccc(-c2nc3ccc(C)cc3c(=O)[nH]2)cc1OC,test_scaffolds
Cc1ccc2nc(Cc3nnc4n3CCCCC4)[nH]c(=O)c2c1,test_scaffolds
COc1cc(-c2nc3ccc(C)cc3c(=O)[nH]2)ccc1O,test_scaffolds
N#Cc1ccc(COC(=O)Cn2c(=O)[nH]c3ccccc32)cc1,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc21)OCc1ccccc1Cl,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc21)OCc1ccc(F)cc1,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc21)OCCOc1ccccc1,test_scaffolds
N#Cc1ccc(OCCOC(=O)Cn2c(=O)[nH]c3ccccc32)cc1,test_scaffolds
COC(=O)c1cccc(COC(=O)Cn2c(=O)[nH]c3ccccc32)c1,test_scaffolds
COc1ccc(OC)c(COC(=O)Cn2c(=O)[nH]c3ccccc32)c1,test_scaffolds
NC(=O)c1cccc(COC(=O)Cn2c(=O)[nH]c3ccccc32)c1,test_scaffolds
Cc1cnn(-c2ccc(C(=O)OCC3CCCO3)cc2)c1,test_scaffolds
NC(=O)CC1CCN(C(=O)c2ccn(-c3ccccc3F)n2)CC1,test_scaffolds
Cn1nc(C(C)(C)C)cc1C(=O)N1CCC(CC(N)=O)CC1,test_scaffolds
CC(C)C(=O)Nc1nc(CC(=O)OCC2CCCO2)cs1,test_scaffolds
O=C(Cc1cccc(F)c1)NCC(=O)OCC1CCCCO1,test_scaffolds
CCC(=O)N1CCc2cc(C(=O)OCCOc3ccccc3)ccc21,test_scaffolds
CC(C)(C)n1cc(C(=O)OCC(=O)N2CCOCC2)cn1,test_scaffolds
N#Cc1cc2cc3c(cc2c(-c2cccs2)n1)OCCO3,test_scaffolds
CCCOc1ccc(CNC(=O)c2ccc[nH]2)cc1,test_scaffolds
COc1ccc(SC(C)C(=O)OCc2nc(C)no2)cc1,test_scaffolds
O=C(Nc1ccc(CN2CCCC2=O)cc1)c1n[nH]c2ccccc12,test_scaffolds
COc1cc(COC(=O)c2ccc(C)nc2C)ccc1OC(F)F,test_scaffolds
COc1ccc(OC)c(COC(=O)c2ccc(C)nc2C)c1,test_scaffolds
CCOCCNC(=O)c1ccsc1-n1c(C)ccc1C,test_scaffolds
CCOCCNC(=O)c1sc2nc(C(F)(F)F)ccc2c1C,test_scaffolds
CCc1ccc(CCNC(=O)Nc2cc(NC(C)=O)ccc2F)cc1,test_scaffolds
CC1C(=O)OC2C1CCC1(C)CCC(NS(C)(=O)=O)C(C)C21,test_scaffolds
COc1ccc(C2CC(O)C(O)C2NC(=O)c2cc(C)n(C)n2)cc1,test_scaffolds
COc1ccc(C(=O)NC2C(c3cccnc3)CC(O)C2O)cc1,test_scaffolds
N#Cc1ccc(C(=O)NC2C(c3cccnc3)CC(O)C2O)cc1,test_scaffolds
COc1ccccc1C(=O)NC1C(c2cccnc2)CC(O)C1O,test_scaffolds
COc1cccc(C(=O)NC2C(c3cccnc3)CC(O)C2O)c1,test_scaffolds
Cc1ccccc1C(=O)NC1C(c2cccnc2)CC(O)C1O,test_scaffolds
N#Cc1cccc(C(=O)NC2C(c3cccnc3)CC(O)C2O)c1,test_scaffolds
CC(=O)NCC1OC(Cc2cc(-c3ccc(F)cc3)on2)CCC1O,test_scaffolds
COCc1cc(CC2CCC(O)C(CNC(=O)C3CC3)O2)no1,test_scaffolds
CC(=O)NCC1OC(Cc2cc(-c3ccccc3)on2)CCC1O,test_scaffolds
O=C(NCC1OCC(NCc2cccs2)C1O)c1ccccc1,test_scaffolds
O=C(NCC1OCC(NC2COC2)C1O)C1CC1,test_scaffolds
O=C(NCC1OCC(NC2COC2)C1O)c1ccccc1,test_scaffolds
O=C(NCC1OCC(NC2COC2)C1O)c1ccc(F)cc1,test_scaffolds
COC1COCCN(S(=O)(=O)c2c(C)noc2C)C1,test_scaffolds
CC(=O)N1CCOCC(Oc2ccc(S(C)(=O)=O)cc2)C1,test_scaffolds
O=C(c1cnccn1)N1CCOCC(Oc2cccnc2)C1,test_scaffolds
Cn1cc(CN2CCOCC(Oc3ccccc3)C2)c2ccccc21,test_scaffolds
Cn1cc(CN2CCOCC(Oc3cnccn3)C2)cn1,test_scaffolds
COC1COCCN(Cc2cccc(C(F)(F)F)c2)C1,test_scaffolds
COC1COCCN(Cc2ccccc2C(F)(F)F)C1,test_scaffolds
COc1ccc(OC2COCCN(C(C)=O)C2)cc1,test_scaffolds
OC1COCCN(Cc2ccccc2C(F)(F)F)C1,test_scaffolds
O=C(C1CCOCC1)N1CCN2C(=O)NCC2C1,test_scaffolds
O=C(NCc1ccccc1)N1CCN2C(=O)NCC2C1,test_scaffolds
O=C(C1CC1)N1CCN2C(=O)N(Cc3cccnc3)CC2C1,test_scaffolds
CN1CC2CN(C(=O)C3CCOCC3)CCN2C1=O,test_scaffolds
CN1CC2CN(C(=O)NCc3ccccc3)CCN2C1=O,test_scaffolds
Cc1cc(C(=O)N2CCN(CCCc3ccc(Cl)cc3)CC2)on1,test_scaffolds
O=C1N(Cc2ccc(F)cc2)CC2CN(CC3CC3)CCN12,test_scaffolds
COc1ccc(CN2CC3CN(C4CCOCC4)CCN3C2=O)cc1,test_scaffolds
CC(=O)N1CCC(N2CCN3C(=O)N(C)CC3C2)CC1,test_scaffolds
O=C1N2CCN(Cc3cccs3)CC2CN1C1CCCCC1,test_scaffolds
COCCN1CC2CN(C3CCN(C(C)=O)CC3)CCN2C1=O,test_scaffolds
COCCN1CC2CN(CC3CC3)CCN2C1=O,test_scaffolds
COCCN1CC2CN(Cc3ccncc3F)CCN2C1=O,test_scaffolds
COc1ccc(CC(=O)N2CCCC2)cc1OCc1ccccc1,test_scaffolds
Cc1cc(=O)oc2cc(OCCN3CCOC(C(N)=O)C3)ccc12,test_scaffolds
NS(=O)(=O)CCN1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
O=C(NCCCNc1ncccn1)c1cccc2ncccc12,test_scaffolds
COc1cccc(Oc2ccc(CNC(=O)c3ccc[nH]3)cn2)c1,test_scaffolds
O=C(NCc1ccc(Oc2ccc(F)cc2)nc1)c1ccc[nH]1,test_scaffolds
COCCOc1cccc(CNC(=O)c2ccc[nH]2)c1,test_scaffolds
Cc1ccc(Br)cc1NC(=O)CCc1ccncc1,test_scaffolds
O=C(c1cccs1)N1CCN(C(=O)c2cccc3c2OCO3)CC1,test_scaffolds
NC(=O)CCN(Cc1nnc(C2CCC2)o1)c1ccc(F)cc1,test_scaffolds
NC(=O)CCN(Cc1ccc2ccccc2n1)c1ccc(F)cc1,test_scaffolds
CC(=O)NC1CCCN(C(=O)c2cc(-c3csc(C)n3)c[nH]2)C1,test_scaffolds
Cc1nc(C)c(C(C)N(C)CCc2nc(-c3ccccc3)no2)s1,test_scaffolds
CCOc1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1OC,test_scaffolds
CCOc1cc(NC(=O)c2ccc(-n3cncn3)cc2)ccc1OC,test_scaffolds
CCCc1cc(C(=O)NCc2cccc(-n3cccn3)c2)n(C)n1,test_scaffolds
CC(C)n1cc(C(=O)NCCSc2nccn2C)cn1,test_scaffolds
CN(Cc1coc(-c2ccccc2)n1)Cc1nc(-c2ccccn2)no1,test_scaffolds
c1ccc2c(-c3nccn3CCC3CCOC3)ccnc2c1,test_scaffolds
NS(=O)(=O)CCCC(=O)N1CCC(CCc2ccccc2)CC1,test_scaffolds
CCc1nnc(CNC(=O)CCc2nc(-c3ccccc3)no2)s1,test_scaffolds
Cc1cccnc1CN1CCN(C(=O)c2cnn3c2CCCC3)CC1,test_scaffolds
Cc1ncsc1CCN(C)c1ncnc2[nH]ccc12,test_scaffolds
O=C(Cc1ccsc1)N1CCCCC1CCn1cccn1,test_scaffolds
COc1cc2ccn3cc4c(=O)c(OC)ccc-4cc3c2cc1OC,test_scaffolds
CCN1CC2(CCN(C(=O)c3ccccc3C(C)=O)CC2)OC1=O,test_scaffolds
Cc1cn(C2OC(CO)C(O)C2(F)F)c(=O)[nH]c1=O,test_scaffolds
COc1cccc(CN2CC3(CCN(C(=O)C(C)O)CC3)CC2=O)c1,test_scaffolds
Cn1ccnc1C(=O)C1CCCN(C(=O)c2ncc(F)cc2F)C1,test_scaffolds
COc1ccc(OC)c(C2CCN(Cc3coc(C)n3)C2)c1,test_scaffolds
Cn1cnnc1CCC(=O)N1CCC(Oc2cccc(F)c2)CC1,test_scaffolds
CCn1c(C)ccc(C(=O)N2CCCCC2c2ccc(F)cc2)c1=O,test_scaffolds
COc1ccc(CN2CCN(C(=O)CCC(F)(F)F)CC2=O)cc1,test_scaffolds
Cc1cccc(OC2CCN(C(=O)CCn3ccc(C)n3)CC2)c1,test_scaffolds
CCc1ccc2nc(C)cc(C(=O)NCc3nnc4n3CCCC4)c2c1,test_scaffolds
Cc1ccc2nc(C3CCCN3C(=O)c3ccn(C(F)F)n3)[nH]c2c1,test_scaffolds
NC1=NC(=O)C2(CCN(C(=O)CCCc3ccc(Cl)cc3)CC2)N1,test_scaffolds
CCCc1cc(C(=O)NCCn2nc(C)c(Cl)c2C)n(C)n1,test_scaffolds
CC(C)c1nc(CN(C)c2nc3c(cc2C#N)CCCC3)no1,test_scaffolds
Cc1n[nH]c(C)c1CCC(=O)N(C)Cc1nc(-c2ccccn2)no1,test_scaffolds
Cc1cc(C(=O)N2CCN(c3ccccc3C)C(=O)C2)ccc1O,test_scaffolds
CCN(CCn1cccn1)C(=O)c1cnn(C(C)C)c1,test_scaffolds
OCCn1cnc2cc(-n3ccnc3-c3ccc4c(c3)OCO4)ccc21,test_scaffolds
CCCOCc1ccccc1CNC(=O)c1ccc[nH]1,test_scaffolds
CCCN(CC(=O)OCC)C(=O)c1cnc2ccccn2c1=O,test_scaffolds
C#Cc1cccc(N(C(=O)CCNC(=O)c2ccsc2)C(C)C)c1,test_scaffolds
C#Cc1cccc(N(C(=O)CCc2c(C)noc2C)C(C)C)c1,test_scaffolds
C#Cc1cccc(N(C(=O)CCNC(=O)c2cccs2)C(C)C)c1,test_scaffolds
C#Cc1cccc(N(Cc2ccccc2)C(=O)CCc2cnn(C)c2)c1,test_scaffolds
Cc1ccc(CC(=O)N(C)C2CCN(c3ccc(F)cc3)CC2)cn1,test_scaffolds
Cc1nnsc1C(=O)NC1CCOC2(CCOCC2)C1,test_scaffolds
Cc1nnc(CCNC(=O)c2cccc(-n3cccn3)c2)s1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)c3cnn(C)c3)CC2=O)cc1C,test_scaffolds
Cc1ccc2nc(C3CCCN3C(=O)CCC(F)(F)F)[nH]c2c1,test_scaffolds
CCC1c2cccn2CCN1C(=O)CCN1Cc2ccccc2C1=O,test_scaffolds
CCC1c2cccn2CCN1C(=O)c1c(C)[nH]c(C(C)=O)c1C,test_scaffolds
CN(CCC(=O)NC1CCC2CCCC21)S(C)(=O)=O,test_scaffolds
CCOC(=O)c1coc(N2CCC(C(=O)N3CCCC3)CC2)n1,test_scaffolds
COCCc1noc(C2CCCN(c3ncnc4c3CCC4)C2)n1,test_scaffolds
Cc1cnn(CCC(=O)N2CCC(Oc3ccccc3C)CC2)c1,test_scaffolds
N#Cc1ccc(C(=O)N2CCCC(COc3ccc(F)cc3)C2)cn1,test_scaffolds
Cc1noc(C)c1CCC(=O)N(C)Cc1cccc2ncccc12,test_scaffolds
CCCC(C)N1CC2(CCN(C(=O)c3ccc(F)cc3)CC2)OC1=O,test_scaffolds
CC(=O)c1c(C)nn(CCC(=O)NC2CCC3CCCC32)c1C,test_scaffolds
Cc1cc(C)cc(CN2CCN(C(=O)c3ccc[nH]3)CC2=O)c1,test_scaffolds
CCC(OC)C(=O)N1CCN(Cc2cc(C)cc(C)c2)C(=O)C1,test_scaffolds
NS(=O)(=O)N1CCN(C(=O)CCCc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1ccccc1SC1CCN(C(=O)c2c[nH]c(=O)cn2)CC1,test_scaffolds
CCc1nc(C)sc1CN1CCC2(CC1)CN(C)C(=O)O2,test_scaffolds
Cn1cnnc1CCNC(=O)CCc1nc(-c2ccccc2)no1,test_scaffolds
CC(=O)NCCC(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
O=C(Nc1ccc(C(F)(F)F)cc1)c1cnoc1CO,test_scaffolds
Cc1cc(C)c2nc(C)cc(C(=O)NCc3nnc4n3CCCC4)c2c1,test_scaffolds
CC(C)n1cc(C(=O)NCC(O)COc2ccc(Cl)cc2)cn1,test_scaffolds
Cc1cc(C)cc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)c1,test_scaffolds
CS(=O)(=O)NC1CCN(c2noc(-c3ccccc3)n2)CC1,test_scaffolds
CCc1nc2c(N3CCN(Cc4cccc(F)c4)CC3)ncnc2o1,test_scaffolds
Cc1cccc(OC2CCN(C(=O)CCn3cc(Cl)cn3)CC2)c1,test_scaffolds
Cc1ccccc1N1CCCN(C(=O)c2ccc3[nH]nnc3c2)CC1,test_scaffolds
CCc1nc(CCn2ccnc2-c2cc(-c3ccccc3)no2)no1,test_scaffolds
CCCC(C)N1CC2(CCN(C(=O)c3[nH]cnc3C)CC2)OC1=O,test_scaffolds
Cc1nc(N2CCOCC(CO)C2)c2c(C)noc2n1,test_scaffolds
CCc1ccc(-c2nccn2CC(=O)Nc2ccc(C)cc2F)nc1,test_scaffolds
Cn1c(CN2CCOCC2)nnc1C1CCN(c2ncccn2)CC1,test_scaffolds
Cc1nc(CC(=O)N2CCCN(c3ccc(F)cc3)CC2)cs1,test_scaffolds
CC(C)CCN1CC2(CCN(C(=O)c3cccc(O)c3)CC2)OC1=O,test_scaffolds
Cc1ccc2nc(C)cc(C(=O)N3CCCC3c3n[nH]c(=O)[nH]3)c2c1,test_scaffolds
CNS(=O)(=O)CCc1ccc2c(ccn2Cc2ccccc2)c1,test_scaffolds
Cc1cncc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1,test_scaffolds
CCn1c(N)nc2cc(C(=O)N3CC(N4CCOCC4)C3)cnc21,test_scaffolds
CC(C)N1CC(C(=O)N2CCN(CCn3cccc3)CC2)CC1=O,test_scaffolds
Nc1nc(CCC(=O)N2CCCCC2c2ccc(F)cc2)n[nH]1,test_scaffolds
CCC(C)(C)C(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
CN(Cc1nc(-c2ccccn2)no1)Cc1cccs1,test_scaffolds
COCCOCC(=O)N1CCN(Cc2ccc(C)c(C)c2)C(=O)C1,test_scaffolds
NC(=O)c1cnc(NC2CCSc3c(F)cccc32)c(Cl)c1,test_scaffolds
O=C(NCC1CC1)C1CCCN(c2ncnc3ccc(F)cc23)C1,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1cc(C)ccc1F)C2,test_scaffolds
CCOc1cccc(C(=O)NC2COc3c(cccc3OC)C2)c1,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1cccc(F)c1F)C2,test_scaffolds
CCN(C)c1ccc(C(=O)NC2COc3c(cccc3OC)C2)cc1,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1ccc3cc[nH]c3c1)C2,test_scaffolds
COCc1ccccc1C(=O)NC1COc2c(cccc2OC)C1,test_scaffolds
C=CCOc1ccc(C(=O)NC2COc3c(cccc3OC)C2)cc1,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1c(C)c(C)nn(C)c1=O)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1c(F)cccc1F)C2,test_scaffolds
CCOc1ccc(C(=O)NC2COc3c(cccc3OC)C2)cc1,test_scaffolds
COc1cccc2c1OCC(NC(=O)C(NC(C)=O)C1CCCC1)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1ccc(C)c(F)c1)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1cc(F)ccc1F)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1ccc(F)c(F)c1)C2,test_scaffolds
COCc1cccc(C(=O)NC2COc3c(cccc3OC)C2)c1,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1ccc(C)cc1C)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1ccc(F)cc1Cl)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1cccc(C)c1)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1ccc(C)c(C)c1)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)C1CCC1)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)CC1CCCC1)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1cccc(N(C)C)c1)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1cc(C)ccc1C)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1cc(C)cc(C)c1)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1ccc(NC(C)=O)cc1)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1ccccc1)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1ccc(C)cc1)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1cccc(OC(F)F)c1)C2,test_scaffolds
COc1ccc(C(=O)NC2COc3c(cccc3OC)C2)cc1,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1ccc(Cl)cc1)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)CCC(=O)c1cccs1)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1c(F)cccc1Cl)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1cc3ccccc3[nH]1)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1cccc(C#N)c1)C2,test_scaffolds
CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)c1cccn1C,test_scaffolds
OCCN(CCc1nc(-c2ccccc2)no1)C1CCc2ccccc21,test_scaffolds
Cc1nc(C(=O)Nc2ccccn2)nn1-c1c(Cl)cccc1Cl,test_scaffolds
CCC1COCCN1CCOc1ccc2c(C)cc(=O)oc2c1,test_scaffolds
CC(C)CC(C)(NCc1cc(=O)n2nccc2[nH]1)C(N)=O,test_scaffolds
Cc1cc(CNC(C)(CC(C)C)C(N)=O)c2ccccc2n1,test_scaffolds
FC(F)(F)c1nnc2n1CCN(Cc1ccon1)C2,test_scaffolds
CNc1nc2c(c(C(=O)N3CCCC3)n1)CN(c1cnccn1)CC2,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3cccc(C)c3O)CC2=O)cc1,test_scaffolds
CCc1ocnc1C(=O)N1CCCC2(CCC(=O)N(CCOC)C2)C1,test_scaffolds
Cn1cnnc1CCC(=O)N1CCCCC1c1ccc(F)cc1,test_scaffolds
COc1cccc(CN2CCN(C(=O)c3cc[nH]c3)CC2=O)c1,test_scaffolds
COC(=O)NCC(=O)N1CCN(Cc2ccc(C)c(C)c2)C(=O)C1,test_scaffolds
CN1CC2(CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)OC1=O,test_scaffolds
COc1ccccc1N1CCN(CCNc2ccccn2)CC1,test_scaffolds
Cc1nnc(CNC(=O)c2cccc(-n3cccn3)c2)o1,test_scaffolds
Cn1ncc(N2CCC(CNC(=O)OCC(C)(C)C)C2)cc1=O,test_scaffolds
Cc1cccc(OC2CCN(C(=O)CCc3cccnc3)CC2)c1,test_scaffolds
O=C(CCCc1ccc(Cl)cc1)N1CC=CC1CO,test_scaffolds
COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)C(=O)C2)c(O)c1,test_scaffolds
Cc1nccn1-c1ccc(-c2ccnc3c2ccn3C)nn1,test_scaffolds
CCCCc1nn(CC(=O)NC2Cc3ccccc3C2)c(=O)n1CC,test_scaffolds
CCSc1ccc(C(=O)N2CCOCC(CO)C2)s1,test_scaffolds
O=C(CCc1ccncc1)N1CCCC(COc2ccc(F)cc2)C1,test_scaffolds
COc1cccc(-n2cc(CN(C)c3ncnc4[nH]ccc34)cn2)c1,test_scaffolds
Cc1ccc2nc(C)cc(C(=O)NCCc3nccs3)c2c1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2nncn2C(C)C)c1C,test_scaffolds
CCN(CC)C(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1,test_scaffolds
COc1cccc(CN2CCN(C(=O)c3ccc(OC)o3)CC2=O)c1,test_scaffolds
Cc1nc(N)nc(C)c1CC(=O)N(C)Cc1noc(C(C)C)n1,test_scaffolds
CCOC(=O)CC1CCCCN1C(=O)Cc1c(C)noc1C,test_scaffolds
CCC1COCCN1CC1=Cc2cc(OC)ccc2OC1,test_scaffolds
Cc1ccn2cc(C(=O)N3CCC(Oc4ccccc4C)CC3)nc2c1,test_scaffolds
O=C(Cc1cn2ccsc2n1)NC1CCOC2(CCOCC2)C1,test_scaffolds
CC(C)(C)c1ncc(C(=O)NCC2CCCCC2)c(=O)[nH]1,test_scaffolds
Cn1ncc(N2CCOC(CCNC(=O)NC(C)(C)C)C2)cc1=O,test_scaffolds
CC(C)Oc1cccc2c1c(NC(=O)COCC1CCCO1)nn2C,test_scaffolds
Cc1ccccc1N1CCCN(C(=O)Cc2c(C)noc2C)CC1,test_scaffolds
CN(Cc1cccc(-n2cccn2)c1)C(=O)c1cc(C(F)(F)F)n[nH]1,test_scaffolds
CCOC(=O)c1coc(N(C)CCc2scnc2C)n1,test_scaffolds
CCOCCn1c(=O)[nH]c2cc(C(=O)NCC3CCOCC3)ccc21,test_scaffolds
CN(Cc1nc2ccccc2s1)C1CCOC2(CCOCC2)C1,test_scaffolds
Cn1ccc2c(-c3ccc4cc[nH]c(=O)c4c3)ccnc21,test_scaffolds
O=C(CCc1nc(-c2ccccc2)no1)N1CCc2n[nH]cc2C1,test_scaffolds
COC(=O)CNC(=O)N1CCCC1c1nc(-c2ccccc2)no1,test_scaffolds
O=C(c1cnn(Cc2ccccc2)c1)N1CCC(c2ccncc2)CC1,test_scaffolds
CCc1nc(C)c(C(=O)N(C)Cc2cccc(-n3cccn3)c2)o1,test_scaffolds
Cc1ccc(-c2nc(NC(=O)CCCn3cncn3)sc2C)cc1,test_scaffolds
CC(C)c1nc(COn2nnc3ccccc32)cs1,test_scaffolds
CC1COCCN1Cc1cccc(CN2CCOCC2C)c1,test_scaffolds
CC1(C)CN(Cc2cccc(CN3CCOC(C)(C)C3)c2)CCO1,test_scaffolds
O=C(CCn1ccccc1=O)N1CCCC1c1ccc2c(c1)OCO2,test_scaffolds
O=C(NCC1(c2ccccc2F)CC1)Nn1cnc2ccccc21,test_scaffolds
CCc1ccc(C2COCCN2C(=O)NCCC(=O)N2CCCC2)o1,test_scaffolds
Cc1cc(C(=O)NCCc2nccs2)c2ccc(C)c(C)c2n1,test_scaffolds
CCNC(=O)CN1CCN(c2ncnc3[nH]ccc23)CC1,test_scaffolds
CCCC(C)N1CC2(CCN(C(=O)c3ccc(C)nc3)CC2)OC1=O,test_scaffolds
COc1ccc(OCC2CCCN(C(=O)CN3CCOCC3)C2)cc1,test_scaffolds
COC(=O)NCC(=O)N1CCC(C(O)CCc2ccccc2)CC1,test_scaffolds
CCCc1n[nH]cc1C(=O)N(C)Cc1cccc2cnccc12,test_scaffolds
COC(=O)CCCC(=O)N1CCN(Cc2ccc(C)c(C)c2)C(=O)C1,test_scaffolds
O=C(CCn1cccn1)N1CCCC(COc2ccc(F)cc2)C1,test_scaffolds
Fc1ccc(N2CCCN(c3ncnc4[nH]ccc34)CC2)cc1,test_scaffolds
COc1ccc(C(=O)N2CC(NC(C)=O)C(c3ccc(C)cc3)C2)o1,test_scaffolds
COc1cccc(OCCCc2ccccc2C(N)=O)c1,test_scaffolds
COc1ccccc1-c1ccc(-n2ccnc2-c2ncc[nH]2)cc1,test_scaffolds
CC1CCc2n[nH]c(C(=O)N(C)Cc3csc(C(C)C)n3)c2C1,test_scaffolds
COc1cc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)ccn1,test_scaffolds
Cc1ccc(-n2ccnc2-c2ccc(-n3ccnc3)cc2)c(O)c1,test_scaffolds
NC(=O)NCC(=O)N1CCCC(OCc2cccnc2)C1,test_scaffolds
COc1cc(C(=O)N2CCCC(COc3cccc(F)c3)C2)ccn1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3ccc(CO)o3)CC2=O)cc1,test_scaffolds
CCCCC1C(=O)N(C)CCN1Cc1nccc(OC)c1OC,test_scaffolds
Cc1cccc(C2CCCN(C(=O)CN3CCOC3=O)C2)c1,test_scaffolds
CCC(CC)CN1CC2(CCN(C(=O)c3ccncc3)CC2)OC1=O,test_scaffolds
Cc1cc2cccc(C(=O)N3CCN(Cc4ccccc4C)CC3)c2o1,test_scaffolds
O=C(NC1CCN(C(=O)C2CCOCC2)CC1O)c1ccccn1,test_scaffolds
CCc1ccc(C2COCCN2C(=O)NC(C)c2ccncc2)o1,test_scaffolds
Cn1ncc(N2CCC(CNC(=O)Cc3ccccc3O)C2)cc1=O,test_scaffolds
CCN1CC2(CCN(C(=O)c3c(F)cccc3OC)CC2)OC1=O,test_scaffolds
COc1ccc(C(=O)N2CCC3(CC2)CN(C)C(=O)O3)c(OC)n1,test_scaffolds
COc1nccc(N(C)Cc2nc(-c3ccccn3)no2)c1C#N,test_scaffolds
CCCOCC(=O)N1CCN(Cc2cc(C)cc(C)c2)C(=O)C1,test_scaffolds
CCOC(=O)c1coc(N2CCC(c3cc(OC)ccc3OC)C2)n1,test_scaffolds
CCCn1nccc1C(=O)N(C)Cc1cccc(-n2cccn2)c1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCC(CCn2cccn2)CC1,test_scaffolds
Cn1ccnc1C(=O)C1CCCN(C(=O)c2n[nH]c3c2CCC3)C1,test_scaffolds
COc1ccccc1OCCCc1cccc(NC(C)=O)c1,test_scaffolds
CCc1ccc(C2COCCN2C(=O)NCc2ccnc(OC)c2)o1,test_scaffolds
CCCc1cc(C(=O)N(C)Cc2cccc3ncccc23)n(C)n1,test_scaffolds
CCC(CC)CN1CC2(CCN(C(=O)c3ccccc3)CC2)OC1=O,test_scaffolds
O=C1NCCCC1n1ccnc1-c1cc(F)ccc1-n1cccn1,test_scaffolds
CC(NC(=O)NCc1cccc(C(N)=O)c1)c1ccc(F)cc1Cl,test_scaffolds
Cc1ccc(CN2CCN(C(=O)c3cc(C)c[nH]3)CC2=O)cc1,test_scaffolds
O=C(c1cccc(-n2cnnc2)c1)N1CCC(c2ccccc2F)C1,test_scaffolds
O=C(CCc1cccnc1)N1CCCC(COc2cccc(F)c2)C1,test_scaffolds
CCC1c2cccn2CCN1C(=O)Cc1sc(C)nc1C,test_scaffolds
CCc1ccc(CCNC(=O)NCC(C)N2CCOCC2)cc1,test_scaffolds
CCCc1cc(C(=O)NCc2ccc(C(=O)NC)o2)n(C)n1,test_scaffolds
COc1ccc(OC)c(C2CCN(C(=O)CCn3cccn3)C2)c1,test_scaffolds
COc1cccc(C2CCCCN2C(=O)CCc2nncn2C)c1,test_scaffolds
CC(NC(=O)NCc1cscn1)c1cc2cc(Cl)ccc2o1,test_scaffolds
CC1(C)CCCN1C(=O)CCNC(=O)c1cccs1,test_scaffolds
CC1(C)CCCN1C(=O)Cn1nc(-c2ccccc2)ccc1=O,test_scaffolds
Cc1cn(CC(=O)N2CCCC2(C)C)c2ccccc12,test_scaffolds
CCc1c(C(=O)N2CCCC2(C)C)[nH]c(C)c1C(C)=O,test_scaffolds
CC1(C)CCCN1C(=O)Cc1csc(N2CCNC2=O)n1,test_scaffolds
CC1(C)CCCN1C(=O)c1cccc(N2CCOC2=O)c1,test_scaffolds
CC(C)c1noc2nc(C3CC3)cc(C(=O)N3CCCC3(C)C)c12,test_scaffolds
CC1(C)CCCN1C(=O)CCNC(=O)c1ccc(F)cc1Cl,test_scaffolds
CC1(C)CCCN1C(=O)COc1cccc(NC(=O)c2ccco2)c1,test_scaffolds
CC1(C)CCCN1C(=O)CCc1nc(-c2ccco2)no1,test_scaffolds
Cc1cc(C(=O)N2CCCC2(C)C)cc(C)c1OCc1cccnc1,test_scaffolds
CN(CC(=O)N1CCCC1(C)C)S(=O)(=O)c1ccc(C#N)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCCC2(C)C)cc1C,test_scaffolds
c1ccc2[nH]c(C3CCCN(c4ncnc5[nH]ccc45)C3)nc2c1,test_scaffolds
Cc1cc(C)cc(CN2CCN(C(=O)c3cc[nH]c3)CC2=O)c1,test_scaffolds
CCc1ccc2nc(C)cc(C(=O)NC(C)(C)CCC(=O)NC)c2c1,test_scaffolds
Cc1nc(SCC(=O)N2CCCC2(C)C)c(C#N)c(C)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N2CCCC2(C)C)c1C,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2cc(Cl)ccc2O)CC1=O,test_scaffolds
Cc1cccc2nc(C(=O)N3CCCCC3c3cccc(F)c3)cn12,test_scaffolds
c1ccc(-c2nnc(CN3CCCCCC3c3ccco3)o2)cc1,test_scaffolds
CC1(C)CCCN1C(=O)Cc1coc(-c2ccccc2)n1,test_scaffolds
CC1(C)CCCN1C(=O)c1cnc2sccn2c1=O,test_scaffolds
Cc1[nH]c(C(=O)N2CCCC2(C)C)c(C)c1C(=O)OC(C)C,test_scaffolds
CCc1[nH]c(C(=O)N2CCCC2(C)C)c(C)c1C(=O)OC,test_scaffolds
CCC1COCCN1C(=O)Cc1csc(C)n1,test_scaffolds
Cc1ccc(-c2nnc(CCC(=O)N3CCCC3(C)C)o2)cc1,test_scaffolds
CCOC(=O)CC1CCCCN1C(=O)c1ccc2c(c1)CCCO2,test_scaffolds
CC1(C)CCCN1C(=O)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
NS(=O)(=O)CCCC(=O)N1CCC(OCc2cccnc2)CC1,test_scaffolds
CC(=O)NC1CN(Cc2ccccn2)CC1c1ccc(C)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C)C(=O)N2CCCC2(C)C)cc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N2CCCC2(C)C)c1C,test_scaffolds
Cc1cn(CC(=O)N2CCCCC2c2cccc(F)c2)c(=O)[nH]c1=O,test_scaffolds
CC1Sc2ccc(C(=O)N3CCCC3(C)C)cc2NC1=O,test_scaffolds
N#Cc1cccc(-c2nccn2CCSc2ccccn2)c1,test_scaffolds
CC(Cn1cccn1)C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1ccc(OCC2CCCN(C(=O)CCn3nnnc3C)C2)cc1,test_scaffolds
CC1(C)CCCN1C(=O)c1ccc2c(c1)NC(=O)CS2,test_scaffolds
CN(CCc1cnn(C)c1)C(=O)CCCc1ccc(Cl)cc1,test_scaffolds
CN(Cc1cnn(-c2ccc(F)cc2)c1)c1ncnc2[nH]ccc12,test_scaffolds
Cn1ccc2c(-c3cc(N4CCCC4)cnn3)ccnc21,test_scaffolds
Cc1cc(C)cc(N2CCN(C(=O)CCc3cccnc3)CC2=O)c1,test_scaffolds
COc1ccc(CN2CCN(c3ncc(OC)cn3)CC2=O)cc1,test_scaffolds
Cc1ccccc1OC1CCN(C(=O)c2c[nH]c(=O)[nH]c2=O)CC1,test_scaffolds
NC(=O)c1csc(N2CCC(c3ccncc3)CC2)n1,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1cc3cc(F)ccc3[nH]1)C2,test_scaffolds
OCC1COCCN(Cc2ccc(C(F)(F)F)nc2)C1,test_scaffolds
Cc1ccc(OCC2CCCN(C(=O)c3cnn4ccccc34)C2)cc1,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1cc(SC)ccc1C)C2,test_scaffolds
COc1cccc2c1OCC(NC(=O)c1ccc(C(N)=O)cc1)C2,test_scaffolds
CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)c1ccc[nH]1,test_scaffolds
Cc1cc(C)cc(CN2CCN(C(=O)c3cnn(C)c3)CC2=O)c1,test_scaffolds
Cc1ccncc1C(=O)N1CCC2(CC1)CN(CCC(C)C)C(=O)O2,test_scaffolds
COCC(=O)Nc1ccc(Cl)c(-n2ccnc2C2CC=CCC2)c1,test_scaffolds
CNc1nc(CN2CCN(c3ccc(OC)cc3)C(=O)C2C)cs1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)NCCCCc3ccccn3)cc2)n1,test_scaffolds
CN(Cc1ccc(-n2cccn2)cc1)c1ncnc2c1CCC2,test_scaffolds
Cc1nnnn1CCC(=O)N(C)CC1Cc2ccccc2CN1C,test_scaffolds
CCCC(=O)N1CCCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1,test_scaffolds
CCCc1cc(C(=O)N2CCCC(COC)C2)n(C)n1,test_scaffolds
CCCc1cc(C(=O)NCc2n[nH]c(C)n2)n(C)n1,test_scaffolds
O=S(=O)(N1CCCCCC1)N1CCCCC1CCn1cccn1,test_scaffolds
COC(=O)c1cc(N2CCC(C(O)Cc3ccccc3)CC2)ncn1,test_scaffolds
CCOC(=O)C1=C(CN(C(C)C)C2CCC2)NC(=O)NC1C,test_scaffolds
C=CCC(=O)N1CCCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1,test_scaffolds
O=S(=O)(C1CC1)N1CCC(O)(c2ccccc2)C2CCCCC21,test_scaffolds
Cc1nc(C(C)N(C)S(=O)(=O)c2sccc2C)c(C)s1,test_scaffolds
Cc1ccc(-c2nccn2Cc2csc(N3CCCC3)n2)o1,test_scaffolds
CCc1nnc(CNc2ccc(C(=O)N3CCOCC3)cc2)o1,test_scaffolds
COc1ccc(-c2cc(N(C)CC(=O)N3CCCCC3)n[nH]2)cc1,test_scaffolds
CC(c1ccc(C(F)(F)F)cc1)N1CCN(S(N)(=O)=O)CC1,test_scaffolds
COc1ccc(NC(=O)Nc2cnn(C)c2)cc1OCC(F)(F)F,test_scaffolds
COCc1cccc(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CNC(=O)c1ccc(OC)c(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CC1(C)CN(C(=O)Nc2ccn(Cc3ccccc3)n2)CCO1,test_scaffolds
CC(C)NC(=O)c1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
CC(CC#N)Sc1ccccc1NC(=O)CN1C(C)COCC1C,test_scaffolds
CC1COCC(C)N1Cc1nnc(C(C)(C)C)o1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)N(CCO)C2CC2)c(C)c1,test_scaffolds
CC1COCC(C)N1CC(=O)c1c[nH]c2ccccc12,test_scaffolds
CC1COCC(C)N1CC(=O)NCC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1ccnn1C1CCCC1,test_scaffolds
CC1COCC(C)N1Cc1csc(-c2ccoc2)n1,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1cccc(C(F)(F)F)c1,test_scaffolds
CCOc1cccc(NC(=O)NCCn2c(C)nc3ccccc32)c1,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)CN1C(C)COCC1C,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1ccccc1C(F)(F)F,test_scaffolds
CC=Cc1ccc(OCC(O)CN2C(C)COCC2C)c(OC)c1,test_scaffolds
CC1COCC(C)N1CCn1nc2ccccn2c1=O,test_scaffolds
CC1COCC(C)N1CC(=O)N1CCN(C(=O)C2CC2)CC1,test_scaffolds
CCOc1cccc(NC(=O)NCC(O)c2ccc(Cl)cc2)c1,test_scaffolds
CC1COCC(C)N1Cc1ccc2ccccc2n1,test_scaffolds
COc1cc(NC(=O)CN2C(C)COCC2C)c(OC)cc1Cl,test_scaffolds
COc1ccc(OCCCN2C(C)COCC2C)cc1,test_scaffolds
Cc1cc(Br)ccc1NC(=O)CN1C(C)COCC1C,test_scaffolds
CC1COCC(C)N1Cc1coc(-c2cccs2)n1,test_scaffolds
CCc1cccc(NC(=O)CN2C(C)COCC2C)c1,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1ccc(OC(F)F)c(Cl)c1,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1ccccc1Br,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1cc(F)ccc1F,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)CN1C(C)COCC1C,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)CN2C(C)COCC2C)c1,test_scaffolds
CCOC(=O)c1oc2ccccc2c1CN1C(C)COCC1C,test_scaffolds
CC(C)N(C(=O)CN1C(C)COCC1C)c1ccccc1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CN1C(C)COCC1C,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1ccccc1Cl,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1cc(Cl)ccc1C#N,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1ccc(F)cc1,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1cccc(Cl)c1,test_scaffolds
CC1COCC(C)N1CCCOc1ccc2c(c1)OCO2,test_scaffolds
COc1ccc(-c2nc(CN3C(C)COCC3C)no2)cc1,test_scaffolds
CC1COCC(C)N1CC(O)COc1ccccc1,test_scaffolds
Cc1ccc(-c2noc(CN3C(C)COCC3C)n2)cc1F,test_scaffolds
CC1COCC(C)N1Cc1noc(-c2ccccc2)n1,test_scaffolds
CC(C)CN1CCOC(CNC(=O)CN2C(C)COCC2C)C1,test_scaffolds
COC(=O)c1cccc(NC(=O)CN2C(C)COCC2C)c1,test_scaffolds
Cc1cc(C)c(NC(=O)CN2C(C)COCC2C)c(Cl)c1,test_scaffolds
COc1cccc(NC(=O)CN2C(C)COCC2C)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)CN1C(C)COCC1C,test_scaffolds
COc1ccc(NC(=O)CN2C(C)COCC2C)cc1,test_scaffolds
CCc1ccc(NC(=O)CN2C(C)COCC2C)cc1,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1c(Cl)cccc1Cl,test_scaffolds
CC1COCC(C)N1CC(O)COc1ccc(Cl)cc1Cl,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1ccccc1SC(F)F,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)CN2C(C)COCC2C)c1,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1ccccc1OC(F)F,test_scaffolds
Cc1ccc(NC(=O)CN2C(C)COCC2C)c(Cl)c1,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1ccc(F)c(Cl)c1,test_scaffolds
Cc1ccc(C)c(OCC(O)CN2C(C)COCC2C)c1C,test_scaffolds
Cc1ccccc1OCCCN1C(C)COCC1C,test_scaffolds
CC1COCC(C)N1Cc1nc(-c2ccco2)no1,test_scaffolds
Cc1ccc(OCC(O)CN2C(C)COCC2C)cc1,test_scaffolds
CC1COCC(C)N1Cc1nc(-c2cccc(Cl)c2)no1,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1ccc(C(=O)N(C)C)cc1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CN1C(C)COCC1C,test_scaffolds
Cc1cc(C)cc(N(CCC#N)C(=O)CN2C(C)COCC2C)c1,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1ccc(Cl)cc1,test_scaffolds
CCc1ccccc1NC(=O)CNC(=O)CN1C(C)COCC1C,test_scaffolds
CC1COCC(C)N1Cc1nc(-c2ccc(Cl)cc2)no1,test_scaffolds
CCc1ccc(-c2noc(CN3C(C)COCC3C)n2)cc1,test_scaffolds
Cc1ccc(NC(=O)CN2C(C)COCC2C)cc1F,test_scaffolds
CSc1cccc(NC(=O)CN2C(C)COCC2C)c1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)CN2C(C)COCC2C)cc1,test_scaffolds
CC1COCC(C)N1Cc1nc(-c2ccc3c(c2)OCO3)no1,test_scaffolds
CC(=O)c1cccc(NC(=O)CN2C(C)COCC2C)c1,test_scaffolds
Cc1ccc(NC(=O)CN2C(C)COCC2C)cc1,test_scaffolds
CCc1cccc(CC)c1NC(=O)CN1C(C)COCC1C,test_scaffolds
CC1COCC(C)N1Cc1nc(-c2cccc(C(F)(F)F)c2)no1,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1cc(Cl)ccc1Cl,test_scaffolds
Cc1cc(C)cc(NC(=O)CN2C(C)COCC2C)c1,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1cccc(Cl)c1Cl,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1ccc(OC(F)F)cc1,test_scaffolds
Cc1ccc(C)c(OCC(O)CN2C(C)COCC2C)c1,test_scaffolds
CC(C)NC(=O)c1ccccc1NC(=O)CN1C(C)COCC1C,test_scaffolds
Cc1oc(-c2cccs2)nc1CN1C(C)COCC1C,test_scaffolds
CC1COCC(C)N1Cc1nc2c(oc3ccccc32)c(=O)[nH]1,test_scaffolds
CC1COCC(C)N1CC(=O)N(CCC#N)c1ccccc1,test_scaffolds
CC1COCC(C)N1CC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
COc1ccc(NC(=O)CN2C(C)COCC2C)cc1Cl,test_scaffolds
CC1COCC(C)N1CC(=O)N1CCc2ccccc2C1,test_scaffolds
Cc1ccc(NC(=O)CN2C(C)COCC2C)c(C)c1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CN1C(C)COCC1C,test_scaffolds
CC(=O)c1ccccc1NC(=O)CN1C(C)COCC1C,test_scaffolds
CN(C)CC(Cc1ccccc1)NCc1ccncc1,test_scaffolds
Cc1cccc(NC(=O)C2CCCN(CC(F)(F)F)C2)n1,test_scaffolds
Cc1ccccc1C1CCCN(C(=O)c2cnc3ccccn23)C1,test_scaffolds
CC(=O)Nc1ccc(-c2nccn2Cc2cc(C3CC3)on2)cc1,test_scaffolds
O=C(c1ccccn1)N1CCc2c(nc(-c3ccncc3)[nH]c2=O)C1,test_scaffolds
COCC(=O)N1CCN(Cc2ccc(OC)cc2)C(=O)C1,test_scaffolds
CC(C)CCCC(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
COc1ncccc1C(=O)N(C)CC1Cc2ccccc2CN1C,test_scaffolds
Cc1ncnc(N2CCCC3(CCC(=O)N(C4CCCC4)C3)C2)c1C,test_scaffolds
O=C(c1ccc(CO)cc1)N1CCCCC1CCc1ccccc1,test_scaffolds
Cc1noc(CN2CCN(Cc3nc4c(F)cccc4[nH]3)CC2)n1,test_scaffolds
c1ccc(-c2nc(N3CCC(CCn4cccn4)CC3)no2)cc1,test_scaffolds
CCn1c(N)nc2cc(C(=O)NCCCCc3ccccn3)cnc21,test_scaffolds
CCOCCn1c(=O)[nH]c2cc(C(=O)NC3CCCCCC3)ccc21,test_scaffolds
Cc1cc(C)c(C(=O)N2CCCC(COc3ccc(F)cc3)C2)cn1,test_scaffolds
C#CCN1CCCC(C(=O)Nc2ccc(Br)cn2)C1,test_scaffolds
CCN1CC2(CCN(C(=O)c3ccc(CC(C)C)cc3)CC2)OC1=O,test_scaffolds
Cc1cccc2[nH]c(C3CCCN(c4ncnc5[nH]ccc45)C3)nc12,test_scaffolds
COc1ccc(C)cc1NC(=O)Cn1ccnc1-c1ccccn1,test_scaffolds
CC(C)n1cc(C(=O)NCc2ccc(C(=O)N3CCCC3)cc2)cn1,test_scaffolds
CCCOC(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1,test_scaffolds
CC=CCC(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
Cc1nc(CC(=O)N2CCN(Cc3cccc(F)c3)C(=O)C2)cs1,test_scaffolds
CN(CC1Cc2ccccc2CN1C)C(=O)Cn1cnc2ccccc21,test_scaffolds
CCOCCC(=O)N(C)Cc1cccc2ncccc12,test_scaffolds
Cc1ccccc1N1CCCN(C(=O)c2cccnc2)CC1,test_scaffolds
c1ccc(-c2noc(N3CCCN(Cc4cccs4)CC3)n2)cc1,test_scaffolds
Cc1ccc2nc(C3CCCN3C(=O)CCCn3cnnn3)[nH]c2c1,test_scaffolds
Cc1ccc(O)c(C(=O)N2CCN(c3ccc(C#N)cc3)C(=O)C2)c1,test_scaffolds
Cc1ccccc1OCC1CCCN(C(=O)CN2CCOC2=O)C1,test_scaffolds
O=C(NC1CCN(c2cnc3ccccc3n2)CC1O)c1ccccn1,test_scaffolds
COC(=O)c1cccc(OC)c1OC(=O)C1CCCC1,test_scaffolds
O=C(CCOc1ccccc1)N1CCOCC(O)C1,test_scaffolds
Cn1ncc(N2CCC(CNC(=O)CO)C2)cc1=O,test_scaffolds
Cc1cnn(CC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)c1,test_scaffolds
Cc1ccc(F)cc1S(=O)(=O)N1CCC2(CC1)CC(=O)N(C)C2,test_scaffolds
Cc1ccc(OCC2CCCN(C(=O)CCn3cnnn3)C2)cc1,test_scaffolds
COc1ccc2[nH]c(C(=O)N3CCC(c4ccncc4)CC3)cc2c1,test_scaffolds
Cc1c(O)cccc1C(=O)N1CCN(c2ccc(C#N)cc2)C(=O)C1,test_scaffolds
Cc1ccc(F)c(-c2nccn2CC(=O)NC2CC2)c1F,test_scaffolds
COc1cc(CN2CCN(c3cccnc3)CC2)cc(Cl)c1O,test_scaffolds
CCc1nnc(CNC(=O)c2cccc(-n3cccn3)c2)s1,test_scaffolds
CC(C)NC(=O)N1CCCC2(CCC(=O)N(Cc3cccnc3)C2)C1,test_scaffolds
O=C(c1ncc(F)cc1F)N1CCC(C(=O)N2CCCCC2)CC1,test_scaffolds
Cc1cccc(C(=O)Nc2cc(C#N)cn2C(C)(C)C)n1,test_scaffolds
COC(=O)c1cc(N2CCCC(OCc3ccccn3)C2)ncn1,test_scaffolds
COc1cccc(OCC2CCCN(C(=O)CN3CCOC3=O)C2)c1,test_scaffolds
O=C(NC1CCN(c2ncnc3c2CCC3)CC1O)c1ccccn1,test_scaffolds
Cc1cccc(OCC2CCCN(C(=O)Cc3cc(C)no3)C2)c1,test_scaffolds
CC(C)(C)n1cc(C#N)cc1NC(=O)CCc1ccsc1,test_scaffolds
CC(C)(C)n1cc(C#N)cc1NC(=O)C1CCCC1,test_scaffolds
CC(C)(C)n1cc(C#N)cc1NC(=O)c1ccccn1,test_scaffolds
CC(C)(C)n1cc(C#N)cc1NC(=O)C1CCCCC1,test_scaffolds
Cc1cc(C)cc(CN2CCN(C(=O)C(C)OC(C)C)CC2=O)c1,test_scaffolds
Cn1c(=O)[nH]cc(CC(=O)N2CCOCC(O)C2)c1=O,test_scaffolds
COCC(=O)N1CCC2(CC1)CC(=O)N(Cc1cccc(OC)c1)C2,test_scaffolds
Cc1nc(CCNC(=O)CCCc2ccc(Cl)cc2)cc(=O)[nH]1,test_scaffolds
N#Cc1cccc(-c2nccn2CCOc2cccc3cccnc23)c1,test_scaffolds
CCN(CCC(=O)OC)C(=O)c1cc(C(C)C)nc2ccccc12,test_scaffolds
N#Cc1ccc(S(=O)(=O)N(Cc2nnnn2C2CC2)C2CC2)cc1,test_scaffolds
COc1cccc(C(=O)N(C)C)c1OCCOc1ccccc1F,test_scaffolds
COc1cccc(C(=O)N(C)C)c1OCC(=O)N1CCCCC1C,test_scaffolds
N#Cc1ccc(CN2CCCC2c2ccc3c(c2)OCO3)c(F)c1,test_scaffolds
C#Cc1cccc(N(CC(=O)Nc2sccc2C#N)C(C)C)c1,test_scaffolds
C#Cc1cccc(N(CC(=O)NC(C)c2ccco2)C(C)C)c1,test_scaffolds
C#Cc1cccc(N(CCn2cccn2)C(C)C)c1,test_scaffolds
CCc1nnc(CN2CCN(CC(=O)NC3CCC(C)CC3)CC2)o1,test_scaffolds
CC1CCC(NC(=O)CN2CCN(CCn3cccn3)CC2)CC1,test_scaffolds
CCc1ccc2nc(C)cc(C(=O)N(C)CC3CCCCO3)c2c1,test_scaffolds
CC(C)c1cc(C(=O)N2CCC3(CC2)CNC(=O)C3)n(C)n1,test_scaffolds
O=C(CNC(=O)OCC(F)(F)F)Nc1cnc2ccccc2c1,test_scaffolds
CN(Cc1cccc(-n2cccn2)c1)C(=O)c1ccnn1C(F)F,test_scaffolds
Cc1cn(CCNC(=O)c2cnn(C(C)C)c2)nn1,test_scaffolds
CCCc1cc(C(=O)N2CCc3n[nH]cc3C2)n(C)n1,test_scaffolds
CCOC(=O)CC1CCCCN1C(=O)COc1ccc(F)cc1,test_scaffolds
Cc1ncsc1CCCn1cnc2sc3c(c2c1=O)CCNC3,test_scaffolds
O=C1NCCC1n1ccnc1-c1cccc(Oc2ccccc2)c1,test_scaffolds
O=C(Cc1ccsc1)N1CCC(c2ccncc2)CC1,test_scaffolds
Fc1ccc(CN2CCN(c3cccnc3)CC2)c(F)c1F,test_scaffolds
Cn1ccnc1C(=O)C1CCCN(C(=O)Cc2ccsc2)C1,test_scaffolds
O=C(c1cncc(Cl)c1)N1CCCC(COc2ccc(F)cc2)C1,test_scaffolds
O=C(NC1Cc2ccccc2C1)c1cccc(-n2cccn2)c1,test_scaffolds
COCCS(=O)(=O)NC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
Cc1cccc(C2CCCN(c3cnccn3)C2)c1,test_scaffolds
Cn1c(-c2ccccc2Cl)nc2cc(C(=O)N3CC(O)C3)cnc21,test_scaffolds
Cc1ccc2nc(C)cc(C(=O)N(C)Cc3cc(C4CC4)[nH]n3)c2c1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)c3cc[nH]c3)CC2=O)cc1C,test_scaffolds
CCS(=O)(=O)NC1(c2ccc(OC)cc2)CCCC1,test_scaffolds
COCCS(=O)(=O)NC1(c2ccc(OC)cc2)CCCC1,test_scaffolds
COc1ccc(CN2CCN(C(=O)C(O)CC(C)C)CC2=O)cc1,test_scaffolds
COc1ccc(C2(NS(C)(=O)=O)CCCC2)cc1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)Cc1ccsc1,test_scaffolds
Cc1cc(C)cc(CN2CCN(C(=O)c3cc(C)c[nH]3)CC2=O)c1,test_scaffolds
CC(C)c1nc(CN(C)C(=O)c2cc(=O)n(-c3ccccc3)[nH]2)no1,test_scaffolds
O=C(Cc1ccccc1OCc1ccccc1)N1CCOCC(O)C1,test_scaffolds
c1nc(NC2CCC3CCCC32)cc(N2CCOCC2)n1,test_scaffolds
CC(C)Cc1cc(-c2nccn2-c2ccc3c(c2)oc(=O)n3C)n[nH]1,test_scaffolds
COc1cc(C(=O)N2CCC(C(=O)N3CCCC3)CC2)ccn1,test_scaffolds
Cc1ccn(CCC(=O)N2CCC(Oc3ccc(F)cc3)CC2)n1,test_scaffolds
CCCCCC(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
CCSc1ncc(-c2nccn2-c2cccc(-n3cnnc3)c2)cn1,test_scaffolds
CN(C)C(=O)NCC(=O)NC1CCC2CCCC21,test_scaffolds
CC1CCN(S(=O)(=O)c2cccc3cnccc23)C(C)C1,test_scaffolds
CC1CCN(S(=O)(=O)Cc2cccc(F)c2)C(C)C1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCC(C)CC1C,test_scaffolds
CCCCC(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
CC(C)CC(O)C1CCN(C(=O)c2ccccc2N2CCCC2)CC1,test_scaffolds
Cc1nc2cc(C(=O)N3CCCC(c4ccccc4C)C3)ccc2[nH]1,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2O)CC1=O,test_scaffolds
COCc1ccc(C(=O)N2CCC(c3cc(OC)ccc3OC)C2)o1,test_scaffolds
CC1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C(C)C1,test_scaffolds
CC1CCN(S(=O)(=O)Cc2cccc(C#N)c2)C(C)C1,test_scaffolds
CCOCCOc1ccc(S(=O)(=O)N2CCCC2(C)C)cc1,test_scaffolds
Cc1ccccc1CS(=O)(=O)N1CCC(C)CC1C,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N2CCCC2(C)C)c(C)c1,test_scaffolds
CN(C)C(=O)c1cccc(S(=O)(=O)N2CCCC2(C)C)c1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2(C)C)cc1C,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2(C)C)cc1F,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2(C)C)c2cccnc12,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1ccc(F)cc1Cl,test_scaffolds
CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2(C)C)cc1,test_scaffolds
CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2(C)C)cc1,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1ccc(C(N)=O)cc1,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1cccc(Cl)c1,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1cc(F)cc(F)c1,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1ccc(Cl)cc1F,test_scaffolds
CC(C)CCCCNS(=O)(=O)c1c[nH]c2ncccc12,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1ccc(F)c(F)c1F,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2(C)C)cc1C,test_scaffolds
CC1(C)CCCN1S(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2(C)C)cc1,test_scaffolds
COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCC2(C)C)c1,test_scaffolds
CCOC(=O)c1ccc(S(=O)(=O)N2CCCC2(C)C)cc1,test_scaffolds
COc1cccc2c1OCC(NS(=O)(=O)c1cn(C)c(C)n1)C2,test_scaffolds
CC1CN(S(=O)(=O)N(C(C)C)C2CCC2)CC(C)O1,test_scaffolds
CC(C)N(C1CCC1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O,test_scaffolds
Cc1nn(C)c2ncc(S(=O)(=O)N(C(C)C)C3CCC3)cc12,test_scaffolds
CC(C)N(C1CCC1)S(=O)(=O)c1ccc(N2CCCC2=O)cc1,test_scaffolds
CC(C)N(C1CCC1)S(=O)(=O)N1CCOCC1,test_scaffolds
CCc1ccc(C(=O)CCC(=O)NC2(C(N)=O)CCCCC2)cc1,test_scaffolds
NC(=O)C1(NC(=O)CCC(=O)c2ccc(Cl)cc2)CCCCC1,test_scaffolds
CCc1ccccc1CNS(=O)(=O)N1CCOCC1,test_scaffolds
Cc1ccc(CN(C2CC2)S(=O)(=O)c2c(C)noc2C)cc1C,test_scaffolds
Cc1ccc(OS(=O)(=O)c2cnn(C)c2)c(Cl)c1,test_scaffolds
O=S(=O)(Cc1ccccc1)NC1CC1c1cccc(Cl)c1,test_scaffolds
N#Cc1cccc(CS(=O)(=O)NC2CC2c2cccc(Cl)c2)c1,test_scaffolds
Cc1cc(C2CCC2)nc(N2CCCC(C(=O)c3nccn3C)C2)n1,test_scaffolds
Cc1nc2ccccn2c1CN(C)Cc1cc(-c2cccnc2)no1,test_scaffolds
CC(=O)NCC1CCN(C(=O)CCc2n[nH]c(N)n2)CC1,test_scaffolds
CCOC(=O)CC1CCCCN1C(=O)c1nc(C)ncc1Cl,test_scaffolds
COc1ccccc1OC1CN(c2ccnc(OC)c2C#N)C1,test_scaffolds
COc1ccc(OC2CCN(C(=O)CCc3cccnc3)CC2)cc1,test_scaffolds
CN1CC2(CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)CC1=O,test_scaffolds
CCC1COCCN1CCC(=O)NCc1ccc(F)cc1,test_scaffolds
CCCNC(=O)N1CCCC2(CCC(=O)N(Cc3cccnc3)C2)C1,test_scaffolds
COc1cccc(OCC2CCCN(C(=O)c3ccoc3C)C2)c1,test_scaffolds
COC(=O)NCC(=O)N1CCC(C(O)Cc2ccccc2)CC1,test_scaffolds
CC(C)Oc1cccc2c1c(NC(=O)c1ncc(F)cc1F)nn2C,test_scaffolds
CCc1cc(C(=O)N2CCCC(COc3ccc(F)cc3)C2)ccn1,test_scaffolds
CC(C)CCC(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
CCn1c(N)nc2cc(C(=O)NCc3noc(COC)n3)cnc21,test_scaffolds
COC(=O)c1cc(N2CCCN(c3ccccc3C)CC2)ncn1,test_scaffolds
Cc1ocnc1C(=O)N1CCCC2(CCC(=O)N(CCC(C)C)C2)C1,test_scaffolds
CCC1COCCN1S(=O)(=O)N1CCC(OC)CC1,test_scaffolds
COc1cccc(CN2CCN(C(=O)c3cc(C)c[nH]3)CC2=O)c1,test_scaffolds
Cc1cc(C(=O)NCc2nnc3n2CCCC3)c2ccc(C)c(C)c2n1,test_scaffolds
CN(Cc1cnn(-c2ccc(F)cc2)c1)C(=O)c1cnn2ccccc12,test_scaffolds
COc1cnc(N2CCN(Cc3cccc(F)c3)C(=O)C2)nc1,test_scaffolds
Cc1cc(C)c2nc(C)cc(C(=O)N3CCCn4cncc4C3)c2c1,test_scaffolds
CC(=O)NC(C)(C)C(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
CCC1COCCN1S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
Cc1ccccc1C(=O)N1CCC2(CC1)CN(CCC(C)C)C(=O)O2,test_scaffolds
CN(C)C(=O)NCC(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
Cc1nc(CC(=O)N(Cc2ccccn2)Cc2ccco2)cs1,test_scaffolds
CCCCCCN1CC2(CCN(C(=O)c3cccnc3)CC2)OC1=O,test_scaffolds
O=C(NCCSc1cn[nH]n1)c1cc(-c2ccccc2)on1,test_scaffolds
Nc1cc(C(=O)N2CCCC3(CCC(=O)N(CC4CC4)C3)C2)n[nH]1,test_scaffolds
CCC1COCCN1C(=O)c1ccn2nnnc2c1,test_scaffolds
Cc1c(Cl)cccc1C(=O)N1CCC2(CC1)CN(C)C(=O)O2,test_scaffolds
Cc1nc(N2CCCC(c3ccccc3C)C2)c2c(C)noc2n1,test_scaffolds
OCC1COCCN(Cc2c(Cl)cncc2Cl)C1,test_scaffolds
CCc1n[nH]c(SCC(=O)N(C)Cc2cccc3ncccc23)n1,test_scaffolds
Cc1ncsc1CCC(=O)N1CCCC(C(=O)c2nccn2C)C1,test_scaffolds
O=C(c1ccc[nH]c1=O)N1CCCCC1CCN1CCOCC1,test_scaffolds
CCCOCC(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
Cc1ncsc1CCCNC(=O)c1cc(C(C)C)on1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3ccccc3F)c2n1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2c(C)nn3c(C)cc(C)nc23)c1,test_scaffolds
COCCN(C)Cc1cc(=O)oc2ccc3ccccc3c12,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3ccc(Cl)cc3)c2n1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3cc(F)ccc3C)c2n1,test_scaffolds
Cc1ccc(F)c(NC(=O)c2c(C)nn3c(C)cc(C)nc23)c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCc3ccnc(-n4cccn4)c3)cc12,test_scaffolds
CC(C(=O)N(C)CC(=O)N1CCOc2ccccc21)n1cccn1,test_scaffolds
CC(CCC1CCCC1)NC(C(N)=O)c1ccc(C#N)cc1,test_scaffolds
COc1cccc2c1OCC(NCc1cnn(Cc3ccccc3)c1)C2,test_scaffolds
O=C1CCN(C(=O)NCc2ccccc2Cl)CCN1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)N3CCCC3(C)C)cn2)n1,test_scaffolds
CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)NCc1ccccc1,test_scaffolds
Cc1noc(CCNC(=O)N2CCCC2c2ccc3c(c2)OCO3)n1,test_scaffolds
Cc1noc(C)c1CCC(=O)N1CCC(Oc2cccc(F)c2)CC1,test_scaffolds
Cc1ccc2oc(C(=O)NC(CC(C)C)c3ncnn3C)c(C)c2c1,test_scaffolds
CCSc1ccc(C(=O)N2CCOCC2CC)s1,test_scaffolds
CC(C)CC(O)C1CCN(C(=O)c2ccnn2C(F)F)CC1,test_scaffolds
COc1ccc(OC2CCN(C(=O)CCc3nncn3C)CC2)cc1,test_scaffolds
CCCNC(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1,test_scaffolds
O=C(CCc1ccccc1)C1CCCN(C(=O)c2cnc[nH]c2=O)C1,test_scaffolds
O=C(CCn1cccn1)N1CCCC(COc2cccc(F)c2)C1,test_scaffolds
CC(C)CN1CCN(C(=O)c2ccc[nH]2)C(C)C1=O,test_scaffolds
CC(C)N1CC(C(=O)N2CC(OCc3ccccc3F)C2)CC1=O,test_scaffolds
Cc1noc(C)c1CC(=O)N(C)CC1CCN(c2ccccc2)C1,test_scaffolds
Cc1n[nH]c(C2CC2)c1C(=O)N1CCCC(C(=O)c2ccccc2)C1,test_scaffolds
CC(C)CCN1CC2(CCCN(C(=O)c3cccnn3)C2)CCC1=O,test_scaffolds
COCCCC1CCCCN1C(=O)c1cc(C(F)(F)F)n[nH]1,test_scaffolds
CC(C)c1cc(C(=O)NCCCn2ccc3ccccc32)no1,test_scaffolds
COc1cnc(N2CCC(C(=O)N3CCCCC3)CC2)nc1,test_scaffolds
Cc1nc(C(C)N(C)C(=O)c2c[nH]c(=O)c(Cl)c2)c(C)s1,test_scaffolds
Cc1cc(C(=O)N2CCC3(CC2)CC(=O)N(C)C3)n(C)n1,test_scaffolds
CCc1nc(N2CCCC3(CCC(=O)N(CCOC)C3)C2)no1,test_scaffolds
COc1ccc(-c2nccn2CC(=O)NC2CC2)c(Cl)c1OC,test_scaffolds
OCC1COCCN(c2cnc3ccccc3n2)C1,test_scaffolds
CC(C)C(=O)NCC(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3ccc[nH]3)CC2=O)cc1,test_scaffolds
O=S(=O)(c1cccs1)N1CCCCC1CCN1CCOCC1,test_scaffolds
CN(Cc1cnn(-c2ccc(F)cc2)c1)C(=O)c1cscn1,test_scaffolds
COc1cccc(-c2ccc(C(=O)N3CCOCC(O)C3)o2)c1,test_scaffolds
Cc1nc(C)c(CC(=O)N2CCN(CCn3cncn3)CC2)c(=O)[nH]1,test_scaffolds
CN(C)C(=O)NCC(=O)N1CCC(C(O)CCc2ccccc2)CC1,test_scaffolds
CCCc1n[nH]cc1C(=O)N1CCCN(c2ccc(F)cc2)CC1,test_scaffolds
COCCC(=O)N1CCC(Sc2cccc(C)c2)CC1,test_scaffolds
COc1cnc(N2CCN(Cc3ccc(C)cc3)C(=O)C2)nc1,test_scaffolds
CCOCCC(=O)N1CCN(Cc2cccc(OC)c2)C(=O)C1,test_scaffolds
O=C(c1ccc(-c2cccc(F)c2)nc1)N1CCCC1c1ccccn1,test_scaffolds
CCn1c(N)nc2cc(C(=O)N3CCC(c4cc[nH]n4)CC3)cnc21,test_scaffolds
Cc1cccc2c1NC(c1cccc3c1OCCCO3)NC2=O,test_scaffolds
COc1cccc(CN2CCN(C(=O)c3cnn(C)c3)CC2=O)c1,test_scaffolds
CCCC(C)N1CC2(CCN(C(=O)c3c(C)noc3C)CC2)OC1=O,test_scaffolds
O=C1NC(c2cccc3c2OCCCO3)Nc2cc(Cl)ccc21,test_scaffolds
Cc1cccc2c1C(=O)NC(c1ccccc1OCc1ccccn1)N2,test_scaffolds
Cc1cccc2c1C(=O)NC(c1ccc(OCc3ccncc3)cc1)N2,test_scaffolds
CNC(=O)c1cccc(CCNCc2cnn(-c3ccccc3)n2)c1,test_scaffolds
CNC(=O)c1cccc(CCNCc2ccc3c(c2)OCCO3)c1,test_scaffolds
Cc1ccccc1-c1[nH]nc(N)c1-c1ccccn1,test_scaffolds
Cc1cccc(-c2[nH]nc(N)c2-c2ccccn2)c1,test_scaffolds
Cc1ccc(-c2[nH]nc(N)c2-c2ccccn2)cc1,test_scaffolds
CNC(=O)c1cccc(CCNCc2cccc3c2OCO3)c1,test_scaffolds
CNC(=O)c1cccc(CCNCc2c[nH]nc2-c2ccccc2)c1,test_scaffolds
Nc1cnc(CCOc2ccc(F)cc2F)nc1,test_scaffolds
Nc1cnc(CCOc2ccc(F)c(F)c2)nc1,test_scaffolds
CCOC(=O)C1N=C(CCc2ccco2)OC1=O,test_scaffolds
FC(F)(F)c1ccc(-n2nnnc2COc2ccccn2)cc1,test_scaffolds
COC(Cc1ccc2nc(C)oc2c1)(OC)OC,test_scaffolds
COC(Cc1ccc2oc(C)nc2c1)(OC)OC,test_scaffolds
COC(CCc1ccc2ncoc2c1)(OC)OC,test_scaffolds
CC(C)CNc1nccc(-c2ccccc2)c1C#N,test_scaffolds
CCN(CC)c1nccc(-c2ccccc2)c1C#N,test_scaffolds
COc1ccc(C2CC(C(C)=O)C(=O)O2)cc1F,test_scaffolds
COc1ccc(F)cc1C1CC(C(C)=O)C(=O)O1,test_scaffolds
CC(=O)c1cc(-c2c[nH]c3ccccc23)n(C)c1C,test_scaffolds
CC(=O)c1cc(-c2cn(C)c3ccccc23)[nH]c1C,test_scaffolds
CC(=O)c1cc(-c2c(C)[nH]c3ccccc23)[nH]c1C,test_scaffolds
Nc1cccn2cc(-c3ccc4c(c3)OCO4)nc12,test_scaffolds
Cc1cc(OCc2c[nH]c3ccccc23)ncc1N,test_scaffolds
COCCNc1nccc(-c2ccccc2)c1C#N,test_scaffolds
Cc1nc2cc(-c3[nH]nc4c3CNCC4)ccc2[nH]1,test_scaffolds
Cn1cnc2cc(-c3[nH]nc4c3CNCC4)ccc21,test_scaffolds
Cc1[nH]nc(-c2ccc3nc(C4CC4)[nH]c3c2)c1N,test_scaffolds
COCCC(=O)N1CCN(Cc2cc(C)cc(C)c2)C(=O)C1,test_scaffolds
COc1cnc(N(C)Cc2cccc3ncccc23)nc1,test_scaffolds
CCCCC1C(=O)N(C)CCN1C(=O)c1c[nH]c(=O)cn1,test_scaffolds
CN(Cc1cccc2ncccc12)C(=O)CNC(=O)c1ccccc1,test_scaffolds
CCc1ccc(CCNC(=O)Nc2cc(C(N)=O)ccc2C)cc1,test_scaffolds
N#Cc1ccccc1C(=O)N1CCCC(C(=O)CCc2ccccc2)C1,test_scaffolds
CCc1ccc(CCNC(=O)Nc2ccc(F)c(C(=O)NC)c2)cc1,test_scaffolds
COCCCC1CCCCN1S(=O)(=O)c1cnoc1C,test_scaffolds
COCC(=O)N1CCN(Cc2cc(C)cc(C)c2)C(=O)C1,test_scaffolds
CC(=O)c1ccc(C(=O)N2CCOCC(CO)C2)s1,test_scaffolds
CCCc1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)n(C)n1,test_scaffolds
CN(Cc1cccc2cnccc12)C(=O)c1ccc2[nH]nnc2c1,test_scaffolds
O=C1CC2(CCN(S(=O)(=O)N3CCc4ccccc4C3)CC2)CN1,test_scaffolds
Cc1cnn(CCCn2ccnc2-c2ccc(F)cc2C)c1,test_scaffolds
CN(Cc1cccc2ncccc12)C(=O)CCc1cn2ccccc2n1,test_scaffolds
NC(=O)c1csc(N2CCN(c3nc4ccccc4s3)CC2)n1,test_scaffolds
CCC(OC)C(=O)N1CCN(Cc2cccc(OC)c2)C(=O)C1,test_scaffolds
CCCc1cc(C(=O)NC(C)c2cn3ncsc3n2)no1,test_scaffolds
COCCOCC(=O)N(C)Cc1cccc2ncccc12,test_scaffolds
Cc1ccc2nc(C)cc(C(=O)N3CCCn4cncc4C3)c2c1,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2cccc3ccnn23)C(C)C1,test_scaffolds
Cc1ccc2c(C)c(C(=O)NCC3(Cn4cccn4)CC3)oc2c1C,test_scaffolds
Cc1ccncc1C(=O)N1CCCC(COc2ccc(F)cc2)C1,test_scaffolds
COCCn1ccc(NC(=O)N2CCCC(COC)C2)n1,test_scaffolds
COCCn1ccc(NC(=O)N2CCCC(C(C)(C)C)CC2)n1,test_scaffolds
CCc1nc(N2CCCC(COc3cccc(OC)c3)C2)no1,test_scaffolds
COCCn1ccc(NC(=O)N2CCCC(C(C)C)CC2)n1,test_scaffolds
COc1ccc(OC2CCN(C(=O)CCn3nccc3C)CC2)cc1,test_scaffolds
COCCn1ccc(NC(=O)N2CCC(C)CCC2C(C)C)n1,test_scaffolds
CCOCC1CCCN(C(=O)Nc2ccn(CCOC)n2)C1,test_scaffolds
CC(C)c1ccc(C(=O)N2CCCCC2c2ccc(F)cc2)c(=O)[nH]1,test_scaffolds
CCc1ccc(CCNC(=O)Nc2ccc(C)c(C(N)=O)c2)cc1,test_scaffolds
CCc1ccc(CCNC(=O)Nc2ccc(C(N)=O)c(C)c2)cc1,test_scaffolds
CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)Cc1cccc(O)c1,test_scaffolds
CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)Cc1ccccc1O,test_scaffolds
C=CCCCN(C)C(=O)Nc1cccc2ccc(C)nc12,test_scaffolds
Cc1nc(CC(C)C)sc1C(=O)NCCCc1cn[nH]c1C,test_scaffolds
O=C(Nc1nnc2ccccn12)NC1(c2ccccc2F)CC1,test_scaffolds
CCOC(=O)CN(C)C(=O)c1ccc2cc(OC)ccc2n1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(COc3ccc(F)cc3)C2)cn1,test_scaffolds
Cc1ccccc1N1CCN(C(=O)CCc2ccccn2)C(C)C1,test_scaffolds
O=C(NC1CCC2CCCC21)c1coc(CN2CCOCC2)c1,test_scaffolds
CCC1COCCN1C(=O)CCCn1cccn1,test_scaffolds
COCC(=O)N1CCCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1,test_scaffolds
CCC1(O)CCN(C(=O)c2cnoc2-c2ccccc2)CC1O,test_scaffolds
O=C(NCCCc1ccc(O)cc1)c1cccc(-n2cccn2)c1,test_scaffolds
CN(C(=O)c1cc(-n2cnnn2)ccc1O)C1CCCc2ccccc21,test_scaffolds
COCCCC1CCCN(C(=O)c2cc(C)n[nH]2)C1,test_scaffolds
Cn1ncc(N2CCOC(CCNC(=O)N3CCCCC3)C2)cc1=O,test_scaffolds
Cc1ccc(OC2CCN(C(=O)C(C)Cn3cccn3)CC2)cc1,test_scaffolds
CCOCCn1c(=O)[nH]c2cc(C(=O)N3CCNC(=O)CC3)ccc21,test_scaffolds
O=C(c1ccco1)N1CCc2c(nc(-c3ccncc3)[nH]c2=O)C1,test_scaffolds
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cc[nH]n1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)NCCCn3ccnn3)cc2)n1,test_scaffolds
O=C(Nc1cc[nH]n1)c1cccnc1OCC(F)(F)F,test_scaffolds
CCc1cc(CN2CCCC2c2nc(-c3ccccc3)no2)on1,test_scaffolds
CC(CNC(=O)c1cnn(C(C)C)c1)Oc1cccnc1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2ccccc2C#N)c1,test_scaffolds
CCn1ccc(C(=O)N2CCC(C(O)CC(C)C)CC2)cc1=O,test_scaffolds
O=C(CN1CCOC1=O)N1CCCC(COc2cccc(F)c2)C1,test_scaffolds
CCn1ncnc1C(C)NC(=O)c1oc2c(Cl)cc(C)cc2c1C,test_scaffolds
Cc1csc(N(C)Cc2nc(-c3ccccc3)no2)n1,test_scaffolds
COc1ccc(CN2CCN(C(=O)C3(C)CCCCO3)CC2=O)cc1,test_scaffolds
Cc1nc2ncnn2c(C)c1CCC(=O)N1CCOCC(CO)C1,test_scaffolds
COc1ccccc1OC1CCN(C(=O)CCn2ccc(C)n2)CC1,test_scaffolds
Cc1cnn(CCC(=O)NC2CCC3CCCC32)c1,test_scaffolds
Cc1cc(C)cc(CCNCc2cc(C#N)n(C)c2C)c1,test_scaffolds
CNc1cc(C(=O)N2CCCCC2CCc2cccs2)ccn1,test_scaffolds
Cn1ccc2c(-c3ccc(-n4ccnc4)nn3)ccnc21,test_scaffolds
COc1cccc(OCCCc2ccc(C(N)=O)cc2)c1,test_scaffolds
CCc1nc2c(N3CCCC(C(=O)c4ccccc4)C3)ncnc2o1,test_scaffolds
CC(=O)NC1CN(c2cc(-n3cccn3)nc(C)n2)CC1C(C)C,test_scaffolds
COc1cccc(-n2cc(CN(C)c3ccnc(OC)c3C#N)cn2)c1,test_scaffolds
Cc1ccc(C(=O)N2CC(=O)N(c3ccccc3C#N)CC2C)c(O)c1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2ccccc2SC)c1,test_scaffolds
CCCCc1nc(-c2nccn2CC2CN(C(C)=O)CCO2)c[nH]1,test_scaffolds
CCOCCOc1cccc(-n2ccnc2-c2c[nH]cn2)c1,test_scaffolds
Cc1ccc(-c2ncc(C(=O)N3CCC(C(N)=O)CC3)c(=O)[nH]2)cc1,test_scaffolds
COC(=O)c1cccnc1N(C)Cc1cnn(-c2ccc(F)cc2)c1,test_scaffolds
CCCCC1C(=O)N(C)CCN1Cc1snnc1C(C)C,test_scaffolds
CC(=O)NC1CN(Cc2nc(C)cc(C)n2)CC1c1ccc(C)cc1,test_scaffolds
Cc1nccn1-c1ccc(-c2cc(N)nc3[nH]ccc23)nn1,test_scaffolds
CC(=O)NCCC1CCCCN1S(=O)(=O)Cc1ccc(C)cc1,test_scaffolds
COc1cccc(-c2nccn2-c2c(C)nn(CCO)c2C)c1OC,test_scaffolds
CC(C)Oc1ncc(C(=O)Nc2n[nH]c(-c3ccco3)n2)cc1Cl,test_scaffolds
O=C(C1c2ccccc2-c2ccccc21)N1CCOCC(O)C1,test_scaffolds
O=C(CCn1cnc2ccccc21)N1CCC(c2ccc(F)cc2)C1,test_scaffolds
COc1ccc(-c2n[nH]cc2CNCC(C)(O)c2ccsc2)cc1,test_scaffolds
CC(C)(C)c1nc(CNCC(C)(O)c2ccsc2)cs1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(C(=O)NC(C)C)c(O)c1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(C(=O)NCc2ccco2)c(O)c1,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)c2cnoc2C)cc1O,test_scaffolds
CCCCCNC(=O)c1ccc(NC(=O)c2cnoc2C)cc1O,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)c2cnoc2C)cc1O,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(C(=O)Nc2nccs2)c(O)c1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)c2cnoc2C)cc1O,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(C(=O)NCC(C)C)c(O)c1,test_scaffolds
C#CCNC(=O)c1ccc(NC(=O)c2cnoc2C)cc1O,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(C(=O)N(C)C)c(O)c1,test_scaffolds
CCCCN(C)C(=O)c1ccc(NC(=O)c2cnoc2C)cc1O,test_scaffolds
Fc1ccc(NCc2ccc(-n3cncn3)cc2)c(OCC2CC2)c1,test_scaffolds
OC(CNCc1cccc2c1OCO2)c1c(Cl)cccc1Cl,test_scaffolds
c1ccc(OCC2CC2)c(NCc2ccc(-n3cncn3)cc2)c1,test_scaffolds
CCCc1cc(C(=O)NCC2CCN(c3ccccc3F)C2)n(C)n1,test_scaffolds
O=C(Cn1nc2ccccc2n1)NC1CCOC2(CCOCC2)C1,test_scaffolds
O=C(NC(c1ccco1)C(F)(F)F)c1cccc(-n2cccn2)c1,test_scaffolds
Cc1nc(N2CCCCC2)ncc1C(=O)N1CCOCC(O)C1,test_scaffolds
O=C(c1ccc[nH]c1=O)N1CCCCC1c1ccc(F)cc1,test_scaffolds
Cc1ccc2nc(C)cc(C(=O)N(C)C(c3ccccn3)C3CC3)c2c1,test_scaffolds
O=C(C(O)Cc1ccccc1)N1CCCN(c2ccc(F)cc2)CC1,test_scaffolds
CN(Cc1cccc(-n2cccn2)c1)C(=O)COCc1ccccc1,test_scaffolds
c1ccc(-c2noc(N3CCC(OCc4cccnc4)CC3)n2)cc1,test_scaffolds
CC(C)n1cc(C(=O)NCc2nc(N)nc(N(C)C)n2)cn1,test_scaffolds
CCc1ccc(-c2nccn2-c2ccc3c(c2)OC(C)C(=O)N3C)nc1,test_scaffolds
Cc1occc1C(=O)N1CCCC(COc2ccc(F)cc2)C1,test_scaffolds
CCc1ccc2nc(C)cc(C(=O)N3CCCn4cncc4C3)c2c1,test_scaffolds
Cc1cc(C(=O)N2CCc3c(ncnc3N3CCOCC3)C2)c(C)o1,test_scaffolds
O=C(C1Cc2ccccc2O1)N1CCC(OCc2cccnc2)CC1,test_scaffolds
Cc1nnnn1CCC(=O)N1CCCC(COc2ccc(F)cc2)C1,test_scaffolds
CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)C1CCOC1,test_scaffolds
CCN1CCN(Cc2cc(=O)c3cc(C)cc(C)c3[nH]2)C(C)C1=O,test_scaffolds
Cc1csc(CCn2ccnc2-c2cccc(-n3cccn3)c2)n1,test_scaffolds
CCC1COCCN1C(=O)c1sccc1Cl,test_scaffolds
Cc1noc(C2CCCN(C(=O)c3ccccc3-n3cnnn3)C2)n1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)Cn3cnnn3)CC2=O)cc1,test_scaffolds
CCN(C)C(=O)c1ccc(N(C)Cc2csc(C(C)C)n2)nc1,test_scaffolds
Cc1ccccc1COC1CN(C(=O)C2CC(=O)N(C(C)C)C2)C1,test_scaffolds
O=C1c2ccccc2NC2(CCOCC2)N1C1CC1,test_scaffolds
O=C(c1cccc(-n2cccn2)c1)N1CCCCC1c1ccc(F)cc1,test_scaffolds
CCC1c2cccn2CCN1C(=O)c1cc(-c2ccsc2)n[nH]1,test_scaffolds
Cc1nc(CCn2ccnc2-c2ccc3cccc(F)c3n2)cc(=O)[nH]1,test_scaffolds
O=C1CC2(CCN(C(=O)c3cc(=O)[nH]c4cc(F)ccc34)CC2)CN1,test_scaffolds
COc1ccc(OC)c(C2CCN(C(=O)CCc3ccco3)C2)c1,test_scaffolds
Cc1cc(C)n(C)c(=O)c1C(=O)N1CCCCC1c1cccc(F)c1,test_scaffolds
Cn1cccc1C(=O)N1CCCC(C(=O)Cc2ccccc2)C1,test_scaffolds
CCc1nc2c(N3CCN(Cc4ccccc4C)CC3)ncnc2o1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2cnns2)c1C,test_scaffolds
Cc1cc(NC(=O)CCOc2ccccc2)ccc1S(N)(=O)=O,test_scaffolds
Cc1cc(NC(=O)c2cc3ccccc3s2)ccc1S(N)(=O)=O,test_scaffolds
Cc1cc(NC(=O)c2ccnc3ccccc23)ccc1S(N)(=O)=O,test_scaffolds
Cc1cc(NC(=O)Cn2ccc3ccccc32)ccc1S(N)(=O)=O,test_scaffolds
Cc1ccc(CCCC(=O)Nc2ccc(S(N)(=O)=O)c(C)c2)cc1,test_scaffolds
Cc1cc(NC(=O)CCCc2ccccc2)ccc1S(N)(=O)=O,test_scaffolds
O=C(OCc1ccccn1)C1CCOc2ccccc21,test_scaffolds
Cc1noc(COC(=O)c2sc(-c3nc[nH]n3)nc2C)n1,test_scaffolds
Cc1noc(C(C)OC(=O)c2sc(-c3nc[nH]n3)nc2C)n1,test_scaffolds
Cc1ccc(-c2nnco2)cc1NC(=O)N(C)C(C)c1ccncc1,test_scaffolds
O=c1[nH]c(-c2ccc(-n3cncn3)cc2)nc2sc3c(c12)CCCC3,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)c2cnns2)cc1,test_scaffolds
Cc1cc(C(C)NC(=O)Nc2cc(-c3nnco3)ccc2C)c(C)o1,test_scaffolds
Cc1ccc(-c2nnco2)cc1NC(=O)NCc1ccncc1,test_scaffolds
CCN(Cc1ccoc1)C(=O)Nc1cc(-c2nnco2)ccc1C,test_scaffolds
CNS(=O)(=O)c1ccc(C)c(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CNS(=O)(=O)c1ccc(C)c(NC(=O)NC2CCCC(C)C2)c1,test_scaffolds
CNS(=O)(=O)c1ccc(C)c(NC(=O)NC2CC2)c1,test_scaffolds
N#CC(C(=O)CSc1ccccc1F)c1nnc2n1CCCCC2,test_scaffolds
CNS(=O)(=O)c1ccc(C)c(NC(=O)NC2CCC(C)CC2)c1,test_scaffolds
CC(C)S(=O)(=O)c1ccccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
CC1CCCC(NC(=O)Nc2ccccc2S(=O)(=O)C(C)C)C1,test_scaffolds
CC1CC1NC(=O)Nc1ccccc1S(=O)(=O)C(C)C,test_scaffolds
CC1CCCN(C(=O)Nc2ccccc2S(=O)(=O)C(C)C)CC1,test_scaffolds
CC(C)S(=O)(=O)c1ccccc1NC(=O)NCC1CC=CCC1,test_scaffolds
Cc1ccc2oc(C(=O)NC(C)Cc3cc(C)n[nH]3)c(C)c2c1,test_scaffolds
O=C1NCCc2c1sc1ccc(C(=O)N3CCOCC(O)C3)cc21,test_scaffolds
Cn1c(CN2CCOCC2)nnc1C1CCN(C(=O)C2CC2)CC1,test_scaffolds
CN(C)C(=O)N1CCN(C(=O)CCCc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1cccc(OCC2CCCN(C(=O)CCn3nnnc3C)C2)c1,test_scaffolds
COc1ccc(N2CCN(Cc3nnc(C4CC4)o3)C(C)C2=O)cc1,test_scaffolds
NC(=O)Cn1nc(-c2ccccc2)n(CCc2ccccc2)c1=O,test_scaffolds
Cc1nccc(-c2ccccc2)c1C(=O)N1CCOCC(O)C1,test_scaffolds
COc1ccc2nc(CNC(=O)c3cccc(-n4cccn4)c3)[nH]c2c1,test_scaffolds
CC(=O)c1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)[nH]n1,test_scaffolds
COc1nc(C)c(C(=O)N2CCOCC(CO)C2)s1,test_scaffolds
CC(=O)NCCC1CCCCN1S(=O)(=O)Cc1cccc(C)c1,test_scaffolds
CCN(CC)S(=O)(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
Cn1c(-c2ccccc2Cl)nc2cc(C(=O)NC3CC3)cnc21,test_scaffolds
O=C(c1ccccc1Oc1ccccc1)N1CCOCC(O)C1,test_scaffolds
CC(=O)Nc1ccc(-c2nccn2CCSc2ccccn2)cc1,test_scaffolds
Cn1ncc(N2CCC(CNC(=O)CCCC(N)=O)C2)cc1=O,test_scaffolds
CCN(C)S(=O)(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
Cc1nn(CC(=O)NCC2CCCO2)c(=O)n1CCc1ccccc1,test_scaffolds
O=C(CN1CCOCC1)N1CCCC(COc2ccc(F)cc2)C1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)CCc3nncn3C)CC2=O)cc1,test_scaffolds
N#Cc1cccc(C(=O)N2CCCC(C(=O)CCc3ccccc3)C2)c1,test_scaffolds
Cc1cnc(C(=O)N2CCc3c(nc(-c4ccncc4)[nH]c3=O)C2)cn1,test_scaffolds
O=C(c1ccc2[nH]nnc2c1)N1CCC(OCc2cccnc2)CC1,test_scaffolds
CCCOc1ccccc1C(=O)N1CCC2(CC1)CN(C)C(=O)O2,test_scaffolds
Cc1cn(CCn2ccnc2-c2ccnc3ccccc23)nn1,test_scaffolds
CCc1nc2c(N(C)Cc3cccc(-n4cccn4)c3)ncnc2o1,test_scaffolds
COc1ccc(N2CCN(C(=O)c3cccc(O)c3)CC2=O)cc1,test_scaffolds
O=C(Cn1ccccc1=O)N1CCCC(COc2ccc(F)cc2)C1,test_scaffolds
CCCc1cnc(C)nc1N1CCOCC(CO)C1,test_scaffolds
Nc1ccc(C(=O)N2CCCCC2CCc2cccs2)cn1,test_scaffolds
Cn1ncc(N2CCC(CNc3ncnc4[nH]cnc34)CC2)cc1=O,test_scaffolds
CCCn1ccnc1-c1nccn1-c1cc(OC)cc2cccnc12,test_scaffolds
CN(Cc1cc(Br)cs1)C(=O)c1ccncc1F,test_scaffolds
NS(=O)(=O)N1CCN(C(=O)c2ccncc2F)CC1,test_scaffolds
COc1cc(C#N)ccc1OCCOc1ccccc1C(N)=O,test_scaffolds
COc1cc(C#N)ccc1OCCOc1ccc(C#N)cc1OC,test_scaffolds
CCn1c(Cc2ccccc2)nnc1SCCS(N)(=O)=O,test_scaffolds
Cc1cccc(-n2c(SCCS(N)(=O)=O)nc3ccccc32)c1,test_scaffolds
COc1cc(C#N)ccc1OCCSc1nnc(C2CC2)n1C,test_scaffolds
COc1cc(C#N)ccc1OCCSc1nncs1,test_scaffolds
COc1ccc(SCCOc2ccc(C#N)cc2OC)cc1,test_scaffolds
COc1cc(C#N)ccc1OCCOc1ccc(Cl)cc1C(N)=O,test_scaffolds
COc1cc(C#N)ccc1OCCOc1ccc(C#N)cc1Cl,test_scaffolds
COc1cc(C#N)ccc1OCCSc1ncnc2ccsc12,test_scaffolds
CCn1cc(C#N)c(=O)n(CCCc2ccc(Cl)cc2)c1=O,test_scaffolds
O=c1[nH]c(Cc2cccnc2)nc2scc(-c3cccs3)c12,test_scaffolds
Cc1ccc(Cc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)cn1,test_scaffolds
COc1cc(C#N)ccc1OCCSc1ccccc1OC,test_scaffolds
COc1ccc(-c2csc3nc(Cc4cccnc4)[nH]c(=O)c23)cc1,test_scaffolds
COCc1ccc(-c2nc3cc(C(=O)OC)ccc3c(=O)[nH]2)cc1,test_scaffolds
COc1cc(C#N)ccc1OCCOc1cccc(F)c1F,test_scaffolds
COc1cc(C#N)ccc1OCCOc1cc(C)ccc1NC(C)=O,test_scaffolds
CC(=O)Nc1nnc(SCCOC2CCCCCC2)s1,test_scaffolds
COc1cc(C#N)ccc1OCCOc1ccc(C(C)=O)c(F)c1,test_scaffolds
O=c1[nH]c(-c2ccsc2)nc2ccc(Cl)cc12,test_scaffolds
COc1cc(C#N)ccc1OCCSc1ncnc2nc[nH]c12,test_scaffolds
Cc1ccc2oc(SCCS(N)(=O)=O)nc2c1,test_scaffolds
COc1cccc2c1OCC(NC(=O)Nc1cnn(C)c1)C2,test_scaffolds
O=C(CCCn1cncn1)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
COc1ccc(NC(=O)c2cnns2)cc1OCC(F)(F)F,test_scaffolds
CCCC(=O)NCC(=O)Nc1nc(-c2ccccc2C)cs1,test_scaffolds
Cc1ccccc1-c1csc(NC(=O)CCCn2cncn2)n1,test_scaffolds
O=C(CCCn1cncn1)Nc1nc(-c2c(F)cccc2F)cs1,test_scaffolds
COc1ccccc1-c1csc(NC(=O)CCCn2cncn2)n1,test_scaffolds
O=C(Nc1ccc(Br)cc1O)c1cnns1,test_scaffolds
O=C(CCCn1cncn1)Nc1ccccc1-n1ccnc1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(N3CCCS3(=O)=O)c2)[nH]n1,test_scaffolds
CN(C)c1ccc(Cl)cc1NC(=O)Nc1cnn(C)c1,test_scaffolds
CC1CC1NC(=O)Nc1cc(Cl)ccc1N(C)C,test_scaffolds
CN(C)c1ccc(Cl)cc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
COCCn1cc(NC(=O)Nc2cc(Cl)ccc2N(C)C)cn1,test_scaffolds
Cc1nc(CNC(=O)Nc2cc(Cl)ccc2N(C)C)oc1C,test_scaffolds
CC(NC(=O)Nc1cc(Cl)ccc1N(C)C)C1CCCO1,test_scaffolds
Cc1cccc(OCC(O)CNC(=O)Nc2cc(C(C)(C)C)on2)c1,test_scaffolds
CN(C)c1ccc(Cl)cc1NC(=O)NCC1CCCO1,test_scaffolds
COc1cccc(OCCNC(=O)Nc2ccc(F)c(C#N)c2)c1,test_scaffolds
COc1ccccc1OCCN(C)C(=O)Nc1ccc(F)c(C#N)c1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)Nc1ccc(F)c(C#N)c1,test_scaffolds
Cc1ccccc1C(O)CNC(=O)Nc1cc(Cl)ccc1N(C)C,test_scaffolds
CN(C)c1ccc(Cl)cc1NC(=O)NCCc1cccc(O)c1,test_scaffolds
Cc1nc(CNC(=O)Nc2ccc(F)c(C#N)c2)oc1C,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1cc(Cl)ccc1N(C)C,test_scaffolds
N#Cc1cc(NC(=O)NCC(=O)N2CCc3ccccc32)ccc1F,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccc(F)c(C#N)c1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccc(F)c(C#N)c2)cn1,test_scaffolds
CC1CCCN(C(=O)Nc2ccc(F)c(C#N)c2)CC1,test_scaffolds
N#Cc1cc(NC(=O)NCC2CC=CCC2)ccc1F,test_scaffolds
N#Cc1cc(NC(=O)N(Cc2cccc(F)c2)C2CC2)ccc1F,test_scaffolds
N#Cc1cc(NC(=O)NCCc2c(F)cccc2F)ccc1F,test_scaffolds
CN(CCc1ccccc1)C(=O)Nc1ccc(F)c(C#N)c1,test_scaffolds
CN(CCOc1ccccc1)C(=O)Nc1ccc(F)c(C#N)c1,test_scaffolds
N#Cc1cc(NC(=O)NCCc2ccc(F)cc2)ccc1F,test_scaffolds
N#Cc1cc(NC(=O)NCC(=O)N2CCCC2)ccc1F,test_scaffolds
N#Cc1cc(NC(=O)NC2CCC(O)CC2)ccc1F,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccc(F)c(C#N)c2)cc1OC,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccc(F)c(C#N)c2)cc1,test_scaffolds
N#Cc1cc(NC(=O)N2CCCCCC2)ccc1F,test_scaffolds
CN(C(=O)Nc1ccc(F)c(C#N)c1)C1CCCCC1,test_scaffolds
CN(CCOc1ccccc1F)C(=O)Nc1ccc(F)c(C#N)c1,test_scaffolds
CC1CCCC(N(C)C(=O)Nc2ccc(F)c(C#N)c2)C1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1ccc(F)c(C#N)c1,test_scaffolds
COc1ccc(C(O)CNC(=O)Nc2ccc(F)c(C#N)c2)cc1,test_scaffolds
N#Cc1cc(NC(=O)N(Cc2ccc(F)cc2)C2CC2)ccc1F,test_scaffolds
CC(NC(=O)Nc1ccc(F)c(C#N)c1)C1CCCO1,test_scaffolds
N#Cc1cc(NC(=O)N(Cc2ccccc2F)C2CC2)ccc1F,test_scaffolds
N#Cc1cc(NC(=O)NC2CCSc3c(F)cccc32)ccc1F,test_scaffolds
COc1ccc(OCCN(C)C(=O)Nc2ccc(F)c(C#N)c2)cc1,test_scaffolds
N#Cc1cc(NC(=O)NCCc2ccccc2F)ccc1F,test_scaffolds
CCOCCOc1ccc(Cl)cc1NC(=O)NC1CC1C,test_scaffolds
CCOCCOc1ccc(Cl)cc1NC(=O)NC1CC1,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)NCC3Cc4ccccc4O3)ccc21,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)NCC(O)c3ccco3)ccc21,test_scaffolds
CC(c1ccco1)N(C)C(=O)Nc1ccc2c(c1)oc(=O)n2C,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)N(Cc3ccccc3)C3CC3)ccc21,test_scaffolds
Cc1ccc(C(C)NC(=O)Nc2ccc3c(c2)oc(=O)n3C)o1,test_scaffolds
COCCCn1ccc(NC(=O)N2CCCC(COC)C2)n1,test_scaffolds
COCCCn1ccc(NC(=O)NC2CC2c2ccccc2F)n1,test_scaffolds
COCCCn1ccc(NC(=O)NC2c3ccccc3CC2O)n1,test_scaffolds
COCCCn1ccc(NC(=O)N2CCC(C)CC2)n1,test_scaffolds
CCC1COCCN1C(=O)c1c[nH]c2ccc(OC)cc2c1=O,test_scaffolds
Cn1ncc(N2CCC(CNC(=O)C(C)(C)C)C2)cc1=O,test_scaffolds
CNC(=O)C1CCCN(C(=O)Nc2ccn(CCCOC)n2)C1,test_scaffolds
COCCCn1ccc(NC(=O)N2CCCC(C(C)(C)C)CC2)n1,test_scaffolds
COCCCn1ccc(NC(=O)NCC(=O)N2CCCC2)n1,test_scaffolds
O=C(c1ccc2c(c1)CCC2)N1CCOCC(CO)C1,test_scaffolds
COCCCn1ccc(NC(=O)NC2CCc3cc(Cl)ccc32)n1,test_scaffolds
CCC(=O)N1CCCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1,test_scaffolds
O=C(CCc1nc(-c2ccccc2)no1)NCc1cnn2ccccc12,test_scaffolds
O=C(NC1CCC2CCCC21)c1cccc2cnccc12,test_scaffolds
COCCCC1CCCCN1C(=O)c1cc2nc(C)cc(C)n2n1,test_scaffolds
Cc1cccc(C2CCCN(C(=O)CCn3nnnc3C)C2)c1,test_scaffolds
COCCCn1ccc(NC(=O)N2CC(C)CC(C)C2)n1,test_scaffolds
COCCCn1ccc(NC(=O)NCc2ccc3ccccc3c2)n1,test_scaffolds
CCN1CC2(CCN(C(=O)c3c(OC)cccc3OC)CC2)OC1=O,test_scaffolds
CCC(=O)NC1CCCN(C(=O)Nc2ccn(CCCOC)n2)C1,test_scaffolds
COc1cc(-n2ccnc2C(C)c2ccccc2)ccc1NC(C)=O,test_scaffolds
COc1ccccc1OCCCc1ccccc1C(N)=O,test_scaffolds
CCOC(=O)CC1CCCCN1S(=O)(=O)Cc1ccccc1F,test_scaffolds
CN(Cc1cccc(-n2cccn2)c1)C(=O)c1ccc[nH]1,test_scaffolds
CC(C)n1cc(C(=O)NCC2(c3ccccc3)CC2(C)C)cn1,test_scaffolds
Cc1cc(C(=O)N2CCCC(c3nc4c(C)cccc4[nH]3)C2)n(C)n1,test_scaffolds
CN(C)C(=O)c1ccc(Cn2ccnc2-c2ccc(CO)o2)o1,test_scaffolds
O=C1CN(C(=O)c2ccc[nH]2)CCN1Cc1cccc(F)c1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)c3cccn3C)CC2=O)cc1C,test_scaffolds
CCCC(C)N1CC2(CCN(C(=O)c3cccc(C)c3)CC2)OC1=O,test_scaffolds
CCC(NC(=O)c1cccc(-n2cccn2)c1)c1ccnn1C,test_scaffolds
CN(Cc1cccc2cnccc12)C(=O)C1CC2C=CC1C2,test_scaffolds
CCCCN1CC2(CCCN(C(=O)c3c[nH]c(=O)cn3)C2)CCC1=O,test_scaffolds
COC(=O)CCCC(=O)N1CCCC1c1nc2ccc(C)cc2[nH]1,test_scaffolds
COc1ccccc1OC1CCN(C(=O)CCc2cccnc2)CC1,test_scaffolds
Cn1nc(C(=O)NC2CCC3CCCC32)cc1-c1cccs1,test_scaffolds
CCC=CCC(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
NC(=O)c1noc(CN2CCCC2c2nc(-c3ccccc3)no2)n1,test_scaffolds
COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)C(=O)C2)cc1O,test_scaffolds
O=C(NC1CCC2CCCC21)c1cnc(-c2ccccn2)nc1,test_scaffolds
c1ccc(-c2cccc(-n3ccnc3C3CC3)c2)nc1,test_scaffolds
CCn1c(N)nc2cc(C(=O)N3CCc4[nH]nc(O)c4CC3)cnc21,test_scaffolds
Cc1ccc(C2CN(Cc3noc(C)n3)CC2NC(=O)C2CC2)cc1,test_scaffolds
OCC1COCCN(Cc2cc(F)cc(C(F)(F)F)c2)C1,test_scaffolds
CCCCCCN1CC2(CCN(C(=O)c3[nH]cnc3C)CC2)OC1=O,test_scaffolds
CCc1ccc(CCCC(=O)N2CCC3(CC2)CN(C)C(=O)O3)cc1,test_scaffolds
CN1CC2(CCN(C(=O)c3ccc(CO)cc3)CC2)OC1=O,test_scaffolds
Cc1ccsc1-c1nccn1-c1c(C)nn(CCO)c1C,test_scaffolds
CCOCC(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
CCCCCCN1CC2(CCN(C(=O)c3ccncc3)CC2)OC1=O,test_scaffolds
O=C(c1ccoc1)N1CCCC(COc2ccccc2F)C1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2cn3ccsc3n2)c1,test_scaffolds
CCCn1nccc1C(=O)N1CCOCC1CC,test_scaffolds
COc1cccc(CN2CCN(C(=O)c3cccn3C)CC2=O)c1,test_scaffolds
CCc1nc2c(N3CCC4(CC3)CNC(=O)C4)ncnc2o1,test_scaffolds
CCCC(C)N1CC2(CCN(C(=O)C3CCOCC3)CC2)OC1=O,test_scaffolds
COc1cnc(N(C)Cc2ccc(-n3cccn3)cc2)nc1,test_scaffolds
CCc1cn[nH]c1C1CCCN(Cc2ccc(CO)o2)C1,test_scaffolds
O=C(CCCN1CCOCC1)NC1CCC2CCCC21,test_scaffolds
O=C(c1ccc2occc2c1)N1CCC(OCc2ccccc2)CC1,test_scaffolds
O=C(CCc1nc(-c2ccccc2)no1)N1CC(c2cccnc2)C1,test_scaffolds
COc1ccc(CNC(=O)c2ccn(-c3ccccc3F)n2)cc1O,test_scaffolds
Cc1cc(=O)oc2cc(OC(=O)CCc3cnn(C)c3)ccc12,test_scaffolds
Cn1cc(CCC(=O)Oc2ccc3ccc(=O)oc3c2)cn1,test_scaffolds
NC(=O)c1ccc(NC(=O)NCC(O)c2ccccc2Cl)cc1,test_scaffolds
COC(=O)c1cccc(NC(=O)NCC(O)c2ccccc2Cl)c1,test_scaffolds
O=C(NCCc1ccc(F)cc1)NCC(O)c1ccccc1Cl,test_scaffolds
N#Cc1cccc(NC(=O)NCC(CCO)c2ccccc2)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)NCC(CCO)c2ccccc2)c1,test_scaffolds
CCC1CCCC(NC(=O)Nc2cccc(S(N)(=O)=O)c2)C1,test_scaffolds
CC(C)CC1CCCCCN1C(=O)Nc1ccncc1,test_scaffolds
O=C(NCCN1CCOCC1)NC1CCCCC1Cc1ccccc1,test_scaffolds
CCC(NC(=O)NCc1cccc(OC)c1)c1cc(F)ccc1F,test_scaffolds
CCC(NC(=O)NCc1ccc(OC)cc1)c1cc(F)ccc1F,test_scaffolds
CC(=O)c1ccc(NC(=O)NCC(O)c2c(F)cccc2F)cc1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)Nc2cccc(S(N)(=O)=O)c2)c1,test_scaffolds
CC1(C)CCCN1C(=O)NCCC(=O)N1CCCC1,test_scaffolds
CC1(C)CCCN1C(=O)NC1CCSc2ccc(F)cc21,test_scaffolds
COCCCn1ccc(NC(=O)N2CCCC(C(C)C)CC2)n1,test_scaffolds
COCCCn1ccc(NC(=O)N2CCC(COC)CC2)n1,test_scaffolds
CCOC1CCCN(C(=O)Nc2ccn(CCCOC)n2)C1,test_scaffolds
COCCCn1ccc(NC(=O)N2CCCC(NC(C)=O)C2)n1,test_scaffolds
COCCCn1ccc(NC(=O)NCc2oc3ccccc3c2C)n1,test_scaffolds
COCCCn1ccc(NC(=O)NC2CCCc3ccccc32)n1,test_scaffolds
O=C(NCC(F)(F)F)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
COCCCn1ccc(NC(=O)NC2CCc3ccc(F)cc32)n1,test_scaffolds
O=C(NCC(O)c1c(Cl)cccc1Cl)NC1CC1,test_scaffolds
COC(=O)c1cccnc1N1CCC(N2CC(C)OC(C)C2)CC1,test_scaffolds
COCc1cc(CNC(=O)c2cnn(C(C)C)c2)n[nH]1,test_scaffolds
Cc1ccc(NC(=O)NC2CCCC2)cc1N1CCCS1(=O)=O,test_scaffolds
Cc1ccc(OCC2CCCN(C(=O)CN3CCOCC3)C2)cc1,test_scaffolds
Cn1cnnc1CCC(=O)N1CCC(Oc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1cccc(C2CCCN(C(=O)c3ccc(-n4ccnc4)cc3)C2)c1,test_scaffolds
CC(=O)N(Cc1ccc(NC(=O)N2CCC(C)CC2)cc1)C1CC1,test_scaffolds
O=S(=O)(CCn1ccnc1-c1ccncc1)N1CCCC1,test_scaffolds
CCOC(=O)CC1CCCCN1C(=O)c1ccc(OC)o1,test_scaffolds
O=C(CCn1cnnn1)N1CCCC(COc2ccc(F)cc2)C1,test_scaffolds
O=C(c1ccncc1)N1CCCC(COc2cccc(F)c2)C1,test_scaffolds
CC(=O)N(Cc1ccc(NC(=O)N2CCC(CO)CC2)cc1)C1CC1,test_scaffolds
N#Cc1ccc(C(=O)N2CCCC(C(=O)CCc3ccccc3)C2)cc1,test_scaffolds
COc1ccc(CN2CCN(C(=O)C3CN(C)C(=O)N3)CC2=O)cc1,test_scaffolds
CC(=O)N(Cc1ccc(NC(=O)N2CCCC(C)C2)cc1)C1CC1,test_scaffolds
CC(=O)N(Cc1ccc(NC(=O)N2CC(C)CC(C)C2)cc1)C1CC1,test_scaffolds
CC(=O)N(Cc1ccc(NC(=O)N2CCCC(CO)C2)cc1)C1CC1,test_scaffolds
Cc1cccc(OCC2CCCN(C(=O)Cn3ccccc3=O)C2)c1,test_scaffolds
CC(=O)NCCCC(=O)N1CCC(Sc2cccc(C)c2)CC1,test_scaffolds
CN(CC1Cc2ccccc2CN1C)C(=O)COCc1ccccc1,test_scaffolds
CCc1cc(C(=O)N2CCN(Cc3ccccc3C)CC2)ccn1,test_scaffolds
CN(Cc1cnn(-c2ccc(F)cc2)c1)C(=O)c1ccno1,test_scaffolds
CCC(NC(=O)c1cnn(C(C)C)c1)c1nc(C)c[nH]1,test_scaffolds
O=C(NCC1OCCc2ccccc21)c1cccc(-n2cccn2)c1,test_scaffolds
COc1cccc2c1OCC(NC(=O)NCc1nc(C)c(C)o1)C2,test_scaffolds
CC(C)c1nc(CCn2ccnc2-c2ccc(N(C)C)nc2)no1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)NCC(C)(C)N2CCOCC2)c1,test_scaffolds
CC(=O)NC(CC(C)C)C(=O)N(C)Cc1cccc2ncccc12,test_scaffolds
O=C(NCCc1cccs1)NCC(O)c1ccccc1Cl,test_scaffolds
CN(Cc1cccc2ncccc12)C(=O)CCC(F)(F)F,test_scaffolds
O=C(NCCc1ccccc1F)NCC(O)c1ccccc1Cl,test_scaffolds
CCc1ccc2nc(C)cc(C(=O)N(C)Cc3cc(C4CC4)[nH]n3)c2c1,test_scaffolds
CCN1CC2(CCN(C(=O)c3ccnc(OC)c3)CC2)OC1=O,test_scaffolds
Cn1cc(C(=O)N2CCCC(c3[nH]ncc3Cc3ccccc3)C2)cn1,test_scaffolds
COc1cnc(N2CCN(Cc3cc(C)cc(C)c3)C(=O)C2)nc1,test_scaffolds
COc1cccc2c1OCC(NC(=O)NC1CC1c1ccccc1)C2,test_scaffolds
CCCc1cc(C(=O)NCc2csc(N3CCCC3)n2)n(C)n1,test_scaffolds
COCCCC1CCCCN1S(=O)(=O)Cc1ccccc1,test_scaffolds
COc1ccc(OC2CCN(C(=O)C(C)Cn3cccn3)CC2)cc1,test_scaffolds
CC(NC(=O)N1CCCC1(C)C)c1cccc(N2CCOC2=O)c1,test_scaffolds
COc1ccc(OC)c(C2CCN(C(=O)c3c[nH]c(=O)[nH]c3=O)C2)c1,test_scaffolds
CCn1c(N)nc2cc(C(=O)NCCn3nc(C)nc3C)cnc21,test_scaffolds
Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)N1CCOCC(O)C1,test_scaffolds
O=C(c1cc2c([nH]c1=O)CCC2)N1CCOCC(O)C1,test_scaffolds
CCOCCn1c(=O)[nH]c2cc(C(=O)NCc3ncc[nH]3)ccc21,test_scaffolds
COCCCC1CCCN(C(=O)c2ccc(CO)o2)C1,test_scaffolds
CC1CCN(C(=O)NCc2ccccc2CN2CCOCC2)C(C)C1,test_scaffolds
c1ccc(-n2nnnc2NC2CCOC3(CCOCC3)C2)cc1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccc(C)c(O)c3)CC2=O)cc1,test_scaffolds
CC1(C)CCCN1C(=O)NCCNC(=O)Cc1cccc(F)c1,test_scaffolds
CC(C)n1cc(C(=O)NC2CCCCNC2=O)cn1,test_scaffolds
CNc1nc(C)c(C(=O)N2CCOCC(O)C2)s1,test_scaffolds
CC(C)c1noc(CCCNC(=O)N2CCCC2(C)C)n1,test_scaffolds
O=C(CCn1cc(Cl)cn1)N1CCC(c2ccc(F)cc2)C1,test_scaffolds
COc1cccc2c1OCC(NC(=O)NC(C)Cn1cncn1)C2,test_scaffolds
CN(Cc1cccc2ncccc12)C(=O)c1cnn2c1CCCC2,test_scaffolds
COc1cccc2c1OCC(NC(=O)NCCc1nc(C)no1)C2,test_scaffolds
CN(C)S(=O)(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1,test_scaffolds
CC(C)c1cc(C(=O)N2CCC(C(=O)N3CCCC3)CC2)n(C)n1,test_scaffolds
O=C(NCCc1cccc(F)c1)NCC(O)c1ccccc1Cl,test_scaffolds
CCCCc1ccc(-c2nccn2CC2CN(C(C)=O)CCO2)s1,test_scaffolds
Cc1cc(C(F)(F)F)nn1CCNC(=O)c1cnn(C(C)C)c1,test_scaffolds
Cn1cc(CCCNC(=O)N2CCCC2(C)C)cn1,test_scaffolds
CCCCC1C(=O)N(C)CCN1S(=O)(=O)Cc1ccc(F)cc1,test_scaffolds
COc1cccc(OCC2CCCN(C(=O)c3ccc(C)nc3)C2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)N(C)C3)cc1F,test_scaffolds
CC(C)S(=O)(=O)N1CCCC1c1nc2ccccc2n1C,test_scaffolds
CC(CCC1CCCC1)NC(=O)NCC(=O)N1CCCC1,test_scaffolds
CCCC(C)N1CC(C(=O)Nc2ccc3[nH]ncc3c2)CC1=O,test_scaffolds
CCOc1cccc(C(=O)NC(c2ccccc2)c2ccncc2)c1,test_scaffolds
CC(C)Cn1nccc1NC(=O)CCc1cnn(C)c1,test_scaffolds
CCOc1cccc(C(=O)Nc2n[nH]c(-c3ccc(OC)cc3)n2)c1,test_scaffolds
COC(=O)CCc1nnc(NC(=O)NC2CCc3ccccc32)s1,test_scaffolds
CCN(Cc1ccccc1NC(=O)NC1CC1)C(=O)OC(C)(C)C,test_scaffolds
Cc1ccc(SCC(F)(F)F)c(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CCCC(=O)N1CCC(C(=O)N2CCCc3ccccc32)CC1,test_scaffolds
O=C(NCCN1CCOCC1)NCC(O)c1ccccc1Cl,test_scaffolds
O=C(NCCN1CCOCC1)NC1CC1c1cccc(Cl)c1,test_scaffolds
O=C(Nc1cccc(Cl)c1SCC(F)F)NC1CC1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)NCCN2CCOCC2)c1,test_scaffolds
CCC(=O)N1CCCC(C(=O)Oc2cccc3ccccc23)C1,test_scaffolds
CCc1ccccc1CNC(=O)NCCc1cn2ccccc2n1,test_scaffolds
COc1cc(CNC(=O)NCC(C)(O)c2ccsc2)ccn1,test_scaffolds
CCCc1c(C(=O)OC2CCCC(OC)C2)[nH]c(C)c1C(C)=O,test_scaffolds
O=C(OCc1ccccc1)C1CC(=O)N(Cc2ccccn2)C1,test_scaffolds
CC(C)n1cnnc1SCC(=O)OCc1ccccc1Cl,test_scaffolds
O=C(OCc1ccccc1Cl)C1CC(=O)N(Cc2ccccn2)C1,test_scaffolds
NC(=O)c1cccc(CNC(=O)NC2CC2c2cccc(Cl)c2)c1,test_scaffolds
CC1CCN(C(=O)NC(C)C2CCCO2)C(C)C1,test_scaffolds
CC(CCC1CCCC1)NC(=O)NC(C)C1CCCO1,test_scaffolds
Cc1cc(=O)oc2cc(OC(=O)CSc3nncs3)ccc12,test_scaffolds
CC(CNC(=O)NC1CC1c1cccc(Cl)c1)N1CCOCC1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)NCC(C)N2CCOCC2)c1,test_scaffolds
CCC(NC(=O)NCc1ccc(COC)cc1)c1cc(F)ccc1F,test_scaffolds
CCc1ccccc1CNC(=O)NCc1ccc(COC)cc1,test_scaffolds
COCC(C)NC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
Cn1nc(C(C)(C)C)cc1C(=O)OCC1CCCCO1,test_scaffolds
Cc1ccc2oc(C(=O)NCCNC(=O)c3cccnc3)c(C)c2c1,test_scaffolds
COCCC(=O)N1CCN(Cc2ccc(OC)cc2)C(=O)C1,test_scaffolds
COc1cccc(CCC(=O)NC2CCOC3(CCOCC3)C2)c1,test_scaffolds
O=C(NC1CCOC2(CCOCC2)C1)c1ccc2c(c1)CCCN2,test_scaffolds
COC(=O)CN1CCCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1,test_scaffolds
CCCCC1C(=O)N(C)CCN1C(=O)Cc1ccsc1,test_scaffolds
COc1cccc(NC2CCN(C(=O)NCC3CCCO3)CC2)c1,test_scaffolds
COc1cccc2c1OCC(NC(=O)N1CCOCC1C)C2,test_scaffolds
CCc1noc(CN(C)C(=O)NC2COc3c(cccc3OC)C2)n1,test_scaffolds
O=C(NCc1ccccn1)NC1(c2ccccc2F)CC1,test_scaffolds
Cc1cnc(CN2CC3(CCCN(C(=O)C(C)C)C3)CCC2=O)cn1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)N(C)C2CCCCC2)cc1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)N(Cc2ccccc2)C2CC2)cc1,test_scaffolds
Cn1cc(CC(=O)N2CCC(c3ccncc3)CC2)c2ccccc21,test_scaffolds
NC(=O)CCC1CCCN(C(=O)c2cc(C(F)(F)F)n[nH]2)C1,test_scaffolds
CCc1ccc(C2COCCN2C(=O)NCCc2ccccn2)o1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)NCCCc3ccccc3)c2n1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)cc1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)N=c3[nH]c4ccccc4[nH]3)c2n1,test_scaffolds
COCC(C)NC(=O)NC(Cc1ccccc1)C1CC1,test_scaffolds
Cn1c(-c2ccccc2Cl)nc2cc(C(=O)N3CCC3)cnc21,test_scaffolds
Cc1nc(CCC(=O)N2CCC(C(O)CC(C)C)CC2)n[nH]1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)c2cc(C(C)(C)C)nn2C)CC1,test_scaffolds
Cc1nc[nH]c1C(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
COCC(C)NC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
Cn1c(CN2CCOCC2)nnc1C1CCN(c2nccs2)CC1,test_scaffolds
Cc1cc(C)cc(CN2CCN(C(=O)COC(C)C)CC2=O)c1,test_scaffolds
CCCC(C)N1CC2(CCN(C(=O)c3cccnc3)CC2)OC1=O,test_scaffolds
CC(=O)NC1CN(c2cncc(C(=O)N3CCCC3)n2)CC1C(C)C,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)N3CCN(c4ccccc4)CC3)c2n1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3ccccc3)c2n1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3cccc(C)c3C)c2n1,test_scaffolds
CCOc1ccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)cc1,test_scaffolds
COC(=O)c1ccc(N2CCN(C(=O)C3CCOC3)CC2)cc1,test_scaffolds
O=C1CCCN1CCC1CCN(C(=O)C(O)Cc2ccccc2)CC1,test_scaffolds
O=C(c1ncoc1C1CC1)N1CCOCC(O)C1,test_scaffolds
CCOC(=O)CC1CCCCN1Cc1nc2ccccc2nc1C,test_scaffolds
Cc1nc(C(C)(C)NC(=O)NC(C)c2ccccc2)sc1C,test_scaffolds
COc1ccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)cc1,test_scaffolds
COc1ccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)cc1Cl,test_scaffolds
Cc1nc(C(C)(C)NC(=O)NCc2cccc(Cl)c2)sc1C,test_scaffolds
O=C(NC1CCCCCC1)NC1CCN(C(=O)c2cnccn2)CC1,test_scaffolds
CCc1ccccc1OC1CN(C(=O)c2cccc(-n3cccn3)c2)C1,test_scaffolds
CCC(CC)CC(=O)NCC1CCN(c2cnn(C)c(=O)c2)C1,test_scaffolds
Cc1ccc2nc(C)cc(C(=O)NCc3nnc4n3CCCC4)c2c1,test_scaffolds
Cn1c(=O)cc(C(=O)N2CCC3(CC2)CNC(=O)C3)c2ccccc21,test_scaffolds
Cn1cnnc1SCC(=O)N1CCCCC1c1ccc(F)cc1,test_scaffolds
O=C(c1cn2cc(Cl)cnc2n1)N1CCOCC(O)C1,test_scaffolds
Cc1ccccc1SC1CCN(C(=O)CCn2cncn2)CC1,test_scaffolds
CCCc1cc(C(=O)N(CC)CCc2nc3ccc(F)cc3[nH]2)no1,test_scaffolds
O=C(Cc1cccnc1)N1CCCC(c2[nH]ncc2-c2ccccc2)C1,test_scaffolds
CNC(=O)Cn1nc(-c2ccccc2)n(CCc2ccccc2)c1=O,test_scaffolds
CCc1nc(N2CCC(NC(=O)c3cnccn3)C(O)C2)no1,test_scaffolds
CC(C)n1cc(C(=O)N2CCCN(c3ccc(F)cc3)CC2)cn1,test_scaffolds
Cc1nc[nH]c1-c1nccn1-c1ccc(C(N)=O)c(N2CCCC2)c1,test_scaffolds
CCc1cc(C(=O)N2CCN(c3ccccc3C)CC2C)ccn1,test_scaffolds
O=C1C2CC(CN2c2ncnc3c2CCC3)N1c1cccc(Cl)c1,test_scaffolds
Cc1ccc(OCCNC(=O)c2c(C)nn3c(C)cc(C)nc23)cc1,test_scaffolds
O=C(CCc1ccccc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,test_scaffolds
CC(=O)NC1CN(C(=O)c2csc(C(C)C)n2)CC1C(C)C,test_scaffolds
COCc1noc(CN2CCCC2c2nc(-c3ccccc3)no2)n1,test_scaffolds
O=C(Cn1cccnc1=O)N1CCCC(COc2ccc(F)cc2)C1,test_scaffolds
COc1ccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)cc1OC,test_scaffolds
Cn1nc(C(C)(C)C)cc1C(=O)N1CCC(C(N)=O)CC1,test_scaffolds
Cc1ccccc1CNC(=O)NC(C)(C)c1nc(C)c(C)s1,test_scaffolds
CCc1ccccc1CNC(=O)NCc1ccc(C(=O)N(C)C)cc1,test_scaffolds
CC1CCN(C(=O)NCCCn2cccn2)C(C)C1,test_scaffolds
CCC1CCC(NC(=O)NCC(C)(O)c2ccsc2)CC1,test_scaffolds
CC(CCC1CCCC1)NC(=O)NCc1cccnc1-n1cccn1,test_scaffolds
CCC(NC(=O)NCc1cccc(COC)c1)c1cc(F)ccc1F,test_scaffolds
CCc1ccccc1CNC(=O)NCc1cccc(COC)c1,test_scaffolds
COCc1cccc(CNC(=O)NC2CC2c2cccc(Cl)c2)c1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)NCCN(C)c2ccccc2)sc1C,test_scaffolds
CCc1ccccc1CNC(=O)NCc1ccc(NC(=O)OC)cc1,test_scaffolds
CCC(NC(=O)NC(C)c1ccc(C#N)cc1)c1cc(F)ccc1F,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)NCc2ccccc2CC)c1,test_scaffolds
CC(O)(CNC(=O)NCc1cc2ccccc2o1)c1ccsc1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)NCc2cccc(F)c2)sc1C,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)NC(C)(C)c2cccc(F)c2)c1,test_scaffolds
O=C(OCCCc1cccnc1)c1csc(-c2ncccn2)n1,test_scaffolds
CCOC(=O)c1csc(NC(=O)c2cc(C(C)(C)C)nn2C)n1,test_scaffolds
COC(C)C(=O)Nc1nc(-c2cccc(Br)c2)cs1,test_scaffolds
CCOc1cccc(CNC(=O)NC(C)(C)c2nc(C)c(C)s2)c1,test_scaffolds
O=C(CCNC(=O)NC1CC1c1cccc(Cl)c1)NC1CCCC1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)NCc2cccc(C#N)c2)sc1C,test_scaffolds
CC(C)(NC(=O)NCc1ccc(C#N)cc1)c1cccc(F)c1,test_scaffolds
CCc1ccccc1CNC(=O)NCc1ccccc1-n1ccnc1,test_scaffolds
COCc1ccccc1CNC(=O)NC(C)(C)c1nc(C)c(C)s1,test_scaffolds
COCc1cccc(CNC(=O)NC(C)(C)c2nc(C)c(C)s2)c1,test_scaffolds
Cc1cc(C(=O)OCc2nc3ccccc3[nH]2)nn1-c1ccccc1,test_scaffolds
O=C(OCc1nc2ccccc2[nH]1)c1cccc2c1OCO2,test_scaffolds
CS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
Cc1ccc(OCC2CCCN(C(=O)Cn3ccccc3=O)C2)cc1,test_scaffolds
CC(c1cncs1)N(C)C(=O)c1cccc(-n2cccn2)c1,test_scaffolds
COc1cc(C(=O)N2CCCC(COc3ccc(F)cc3)C2)ccn1,test_scaffolds
COCC1(C(=O)N2CCN(Cc3ccc(OC)cc3)C(=O)C2)CCC1,test_scaffolds
O=C(NC1CCN(C(=O)c2cccc(O)c2)CC1O)c1ccncc1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)NCc2cccc(C(N)=O)c2)sc1C,test_scaffolds
O=C(CSc1nncs1)Oc1ccc2ccc(=O)oc2c1,test_scaffolds
CCCC(=O)N1CCC(C(=O)Oc2ccc3ccc(=O)oc3c2)CC1,test_scaffolds
COCc1nc(CNC(=O)c2oc3c(Cl)cc(C)cc3c2C)no1,test_scaffolds
CC(C)C(C)NC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
O=C(CCn1cc(Cl)cn1)NC1CCC2CCCC21,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N1CCCN(c2ccc(F)cc2)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCC3(CC2)CN(CCC(C)C)C(=O)O3)cc1,test_scaffolds
COCC(=O)N1CCC(Sc2ccccc2C)CC1,test_scaffolds
O=C(c1cc2c(s1)CCCCC2)N1CCOCC(CO)C1,test_scaffolds
CCC1CCCC(NC(=O)NCc2cscn2)C1,test_scaffolds
CCN(CC(=O)NC(C)(C)C)C(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
Cc1cccc(CCNC(=O)NCC(O)c2c(F)cccc2F)c1,test_scaffolds
Cc1csc(C(C#N)C(=O)C2CCOc3ccccc32)n1,test_scaffolds
COCCc1ccc(OC(=O)c2ccc(C(=O)N(C)C)cc2)cc1,test_scaffolds
CC=Cc1ccc(OC(=O)c2ccc(C(=O)N(C)C)cc2)c(OC)c1,test_scaffolds
O=C(NCCOC(=O)C1CCOc2ccccc21)c1ccncc1,test_scaffolds
Cc1noc(CCNC(=O)NC2CC2c2cccc(Cl)c2)n1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)NCCc2nc(C)no2)c1,test_scaffolds
O=C(OC(c1ccncc1)c1ccc(F)cc1)c1ccsc1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)NCCCc2nc(C)cs2)c1,test_scaffolds
CCn1nc(C)cc1C(=O)OC(c1ccccc1)c1cccnc1,test_scaffolds
CCC(NC(=O)NC(C)c1nc(C)cs1)c1cc(F)ccc1F,test_scaffolds
CC1CC1NC(=O)NCC(O)c1ccccc1Cl,test_scaffolds
CC1CC1NC(=O)NCCCOCC1CCOCC1,test_scaffolds
CCC(Cc1ccccc1)NC(=O)NCC(O)c1c(F)cccc1F,test_scaffolds
CC(=O)c1cc2c(cc1OC(=O)C1CCC1)CCCC2,test_scaffolds
CC(=O)c1cc2c(cc1OC(=O)CCc1c(C)noc1C)CCCC2,test_scaffolds
CC(C)CN1CCN(C(=O)Cc2cccnc2)C(C)C1=O,test_scaffolds
COc1cccc(OCCCc2ccccc2S(N)(=O)=O)c1,test_scaffolds
Cc1nc2ccc(Cl)cn2c1C(=O)N1CCCC1c1ccccn1,test_scaffolds
Cc1ccc2nc(C3CCCN3C(=O)c3coc4ccccc34)[nH]c2c1,test_scaffolds
O=C1CCCN1CCC(=O)N1CCCC(COc2ccc(F)cc2)C1,test_scaffolds
CC(C)NC(=O)NCCC1CN(c2cnn(C)c(=O)c2)CCO1,test_scaffolds
Nc1nc(SCc2coc(-c3ccc(F)c(F)c3)n2)n[nH]1,test_scaffolds
Cc1ccc(-n2nnnc2SCc2ccc(F)cc2C#N)cc1,test_scaffolds
COc1ccc(-n2nnnc2SCc2ccc(F)cc2C#N)cc1,test_scaffolds
CCOCCn1c(=O)[nH]c2cc(C(=O)NC3CC3)ccc21,test_scaffolds
Nc1cc(N)nc(SCc2coc(-c3ccc(F)c(F)c3)n2)n1,test_scaffolds
NC(=O)NCC(=O)N1CCC(C(O)CCc2ccccc2)CC1,test_scaffolds
N#Cc1cc(F)ccc1CSc1nnnn1-c1ccc(O)cc1,test_scaffolds
N#Cc1cc(F)ccc1COc1ccc(-c2nnco2)cc1,test_scaffolds
N#Cc1cc(F)ccc1Cn1nnc2ccccc2c1=O,test_scaffolds
CCCC(C)N1CC2(CCN(C(=O)c3cncc(C)c3)CC2)OC1=O,test_scaffolds
CN(Cc1cccc2ncccc12)C(=O)c1ccc(N2CCCC2)cc1,test_scaffolds
Cn1ccnc1C(=O)C1CCCN(c2ccc(-c3ccccc3)nn2)C1,test_scaffolds
Cn1ncc2c(=O)n(Cc3ccc(F)cc3C#N)cnc21,test_scaffolds
CCCc1cc(C(=O)NC2CCCc3cc(OC)ccc32)n(C)n1,test_scaffolds
CCc1c(C(=O)Cn2ccnc2-c2cnccn2)[nH]c(C)c1C(C)=O,test_scaffolds
Cc1ccccc1CC(C)NC(=O)Cn1ccnc1-c1cnccn1,test_scaffolds
O=C(Cn1ccnc1-c1cnccn1)N(C1CCCC1)C1CC1,test_scaffolds
COc1ccccc1CCNC(=O)Cn1ccnc1-c1cnccn1,test_scaffolds
O=C(Cn1ccnc1-c1cnccn1)NCCc1ccccc1,test_scaffolds
O=C(Cn1ccnc1-c1cnccn1)NCCc1ccc(Cl)cc1,test_scaffolds
Cc1cc(C)c(-c2nnc(SCc3nnc(C(C)C)o3)o2)c(C)c1,test_scaffolds
CCc1nc(CNC(=O)NC2CCCC(CC)C2)cs1,test_scaffolds
CC(C)c1noc(CCNC(=O)NC2CC2c2cccc(Cl)c2)n1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)NCCc2nc(C(C)C)no2)c1,test_scaffolds
CCC(C)n1nccc1NC(=O)CSc1nncs1,test_scaffolds
CCNC(=O)CNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
COC(=O)NCC(=O)N(Cc1ccco1)c1ccc(C)cc1,test_scaffolds
Cc1ccc(N(Cc2ccccc2)C(=O)CCc2cnn(C)c2)cc1,test_scaffolds
COC(=O)c1sc(NC(=O)c2cc(C(C)(C)C)nn2C)nc1C,test_scaffolds
CC(C)(CNC(=O)NC(Cc1ccccc1)C1CC1)C(N)=O,test_scaffolds
Cc1ccc(CNC(=O)NC(C)(C)c2nc(C)c(C)s2)c(C)c1,test_scaffolds
Cc1cccc(C(C)(C)NC(=O)NCc2nc(C)c(C)o2)c1,test_scaffolds
CCOc1ccccc1CNC(=O)NC(C)(C)c1nc(C)c(C)s1,test_scaffolds
CC(NC(=O)NCC1CCCCC1C)C(=O)N1CCCCC1,test_scaffolds
COc1c(C)cnc(CNC(=O)NC2(c3ccccc3F)CC2)c1C,test_scaffolds
COc1cccc(CNC(=O)NC2(c3ccccc3F)CC2)n1,test_scaffolds
CC1CCC(NC(=O)NCC(C)(O)c2ccsc2)C(C)C1,test_scaffolds
CSc1cc(-c2csc(NC(C)C)n2)ccc1NC(C)=O,test_scaffolds
Cc1nc(C(C)(C)NC(=O)NCc2cccc(N(C)C)c2)sc1C,test_scaffolds
CCc1ccccc1CNC(=O)NCC1CC2CCC1O2,test_scaffolds
CCCCc1nc(-c2ccc(N(C)S(C)(=O)=O)cc2)cs1,test_scaffolds
Cn1nc(C(C)(C)C)cc1C(=O)Nc1ccccc1N1CCCC1=O,test_scaffolds
Cc1ccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)c(C)n1,test_scaffolds
CCOC(=O)c1sc(NC(=O)C(C)OC)nc1-c1ccccc1,test_scaffolds
CC(C)C(=O)N1CCCC1C(=O)Oc1cccc(N2CCCC2=O)c1,test_scaffolds
N#CCOc1cccc(CNC(=O)NCc2ccccc2CO)c1,test_scaffolds
CC(NC(=O)NCc1ccccc1CO)c1nc(C(C)(C)C)cs1,test_scaffolds
Cc1cc(C)cc(C(C)NC(=O)NCc2ccccc2CO)c1,test_scaffolds
COc1ccc(-n2ccc(CNC(=O)N3CCC(C)CC3C)n2)cc1,test_scaffolds
COc1cccc(OCC(=O)N2CCCC(O)C2)c1,test_scaffolds
CCCC(=O)N1CCCC1C(=O)Nc1nnc(C(C)C)s1,test_scaffolds
O=C(NC1CCCOc2ccccc21)NC1(c2ccccc2F)CC1,test_scaffolds
CCCC(=O)N1CCCC1C(=O)Nc1nncs1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)NC(C)C(C)N2CCOCC2)c1,test_scaffolds
Cc1noc(C)c1CC(C)NC(=O)N1CCC(C)CC1C,test_scaffolds
CC1CCN(C(=O)NC2CCC(=O)N(C)C2)C(C)C1,test_scaffolds
CC(C)CCCCNC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1cc(CN2CCN(C(=O)NCCCCC(C)C)CC2)on1,test_scaffolds
Cn1c(C(=O)N(Cc2cccnc2)Cc2ccco2)cc2ccccc21,test_scaffolds
CC(C)CCCCNC(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)N(C)CCc2ccccc2)c1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)NCCc2ccc(C)cc2)c1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)NCCN2CCOCC2)c1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)NCCc2ccccc2F)c1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)NCCc2cccc(C)c2)c1,test_scaffolds
CCc1ccccc1CNC(=O)N(C)Cc1nc(C)cs1,test_scaffolds
CCc1ccccc1CNC(=O)NCc1ccc(OC)c(O)c1,test_scaffolds
CCc1ccccc1CNC(=O)NC(CC)c1nccs1,test_scaffolds
CCc1ccccc1CNC(=O)NC(C(N)=O)c1ccccc1,test_scaffolds
CCc1ccccc1CNC(=O)NCc1nc(C)c(C)o1,test_scaffolds
CC1CCN(C(=O)NCCCOCC2CCOC2)C(C)C1,test_scaffolds
CC(=O)c1cnc(-c2cccc3c2OCCO3)s1,test_scaffolds
CC(=O)c1sc(-c2cccc3c2OCCO3)nc1C,test_scaffolds
CC(=O)c1sc(-c2cccc3c2OCO3)nc1C,test_scaffolds
COc1cc(C)c(-c2csc(C(C)=O)n2)c(C)c1,test_scaffolds
CC(=O)c1ccc2[nH]c3nc(C(C)=O)sc3c2c1,test_scaffolds
CC(=O)c1ccc2c(c1)c1sc(C(C)=O)nc1n2C,test_scaffolds
COc1cccc(OC)c1-c1csc(C(C)=O)n1,test_scaffolds
CC(=O)c1nc(-c2ccc(Cl)c(C)c2)cs1,test_scaffolds
COc1cc(OC)cc(-c2csc(C(C)=O)n2)c1,test_scaffolds
COc1ccc(-c2nc(C(C)=O)sc2C)cc1C,test_scaffolds
COc1ccc(C)cc1-c1nc(C(C)=O)sc1C,test_scaffolds
COc1ccc(-c2nc(C(C)=O)sc2C)cc1OC,test_scaffolds
COc1ccc(OC)c(-c2nc(C(C)=O)sc2C)c1,test_scaffolds
CCc1sc(C(C)=O)nc1-c1ccc(OC)cc1,test_scaffolds
CCc1sc(C(C)=O)nc1-c1ccccc1OC,test_scaffolds
COc1ccccc1-c1nc(C(C)=O)sc1C(C)C,test_scaffolds
CCOc1ccc(-c2nc(C(C)=O)sc2C)cc1,test_scaffolds
COc1ccc(-c2nc(C(C)=O)sc2C)cc1F,test_scaffolds
COc1ccc(F)cc1-c1nc(C(C)=O)sc1C,test_scaffolds
COc1cc(C)c(-c2nc(C(C)=O)sc2C)cc1C,test_scaffolds
COc1cc(C)c(-c2nc(C(C)=O)sc2C)c(C)c1,test_scaffolds
COc1ccc(-c2nc(C(C)=O)sc2C)c(OC)c1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc3nc(C)oc3c2)c(C)n1,test_scaffolds
Cc1nc2ccc(NC(=O)C(NC(=O)CC(C)C)C(C)C)cc2o1,test_scaffolds
COc1ccc(CNC(=O)NC(C)(C)c2nc(C)c(C)s2)cc1C,test_scaffolds
O=C(c1ccc2cc[nH]c2c1)N(C1CCCC1)C1CC1,test_scaffolds
Cc1csc(C(C)NC(=O)NC(C)(C)c2cccc(F)c2)n1,test_scaffolds
Cc1ncsc1CNC(=O)NC(C)C(=O)N1CCCCC1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)NCc2cc(F)ccc2F)sc1C,test_scaffolds
COc1ccc(-c2nc(C#N)c(C3CC3)[nH]2)cc1C,test_scaffolds
COc1ccc(C)cc1-c1nc(C#N)c(C2CC2)[nH]1,test_scaffolds
COc1ccc(-c2nc(C#N)c(C3CC3)[nH]2)cc1F,test_scaffolds
COc1ccc(F)cc1-c1nc(C#N)c(C2CC2)[nH]1,test_scaffolds
COc1ccc(-c2nc(C#N)c(C3CC3)[nH]2)c(F)c1,test_scaffolds
COc1c(F)cccc1-c1nc(C#N)c(C2CC2)[nH]1,test_scaffolds
COc1cc(C)ccc1-c1nc(C#N)c(C2CC2)[nH]1,test_scaffolds
COc1cc(-c2nc(C#N)c(C3CC3)[nH]2)ccc1F,test_scaffolds
COc1c(C)cccc1-c1nc(C#N)c(C2CC2)[nH]1,test_scaffolds
Cc1noc(C)c1-c1nc(C#N)c(C2CCCC2)[nH]1,test_scaffolds
Cc1ccc(CCNC(=O)NC(C)C(=O)N2CCCCC2)cn1,test_scaffolds
Cn1ccc(-c2[nH]c(C3CCCCC3)nc2C#N)c1,test_scaffolds
N#Cc1nc(C2CCCCC2)[nH]c1-c1cscn1,test_scaffolds
CC(C)c1nc(C#N)c(-c2cc3ccccc3o2)[nH]1,test_scaffolds
CCCC(=O)N1CCCC1C(=O)NCc1cccc2ccccc12,test_scaffolds
CC(C)C(=O)N1CCCC1C(=O)N(Cc1ccc(Cl)cc1)C1CC1,test_scaffolds
CCOc1ccccc1-c1cc(N)c(C(C)=O)s1,test_scaffolds
CC(=O)c1sc(-c2ccc(N(C)C)cc2)cc1N,test_scaffolds
COc1ccc(OC)c(-c2cc(N)c(C(C)=O)s2)c1,test_scaffolds
COc1ccc(C)cc1-c1cc(N)c(C(C)=O)s1,test_scaffolds
CCCC(=O)N1CCCC1C(=O)N(Cc1cccc(F)c1)C1CC1,test_scaffolds
Cc1cccc(CN(C(=O)C2CCCN2C(=O)C(C)C)C2CC2)c1,test_scaffolds
CCc1ccc(CN(C(=O)C2CCCN2C(=O)C(C)C)C2CC2)cc1,test_scaffolds
CC(c1ccco1)N(C)C(=O)c1cc(C(C)(C)C)nn1C,test_scaffolds
CC(=O)c1oc(Cc2ccc3c(c2)OCCO3)nc1C,test_scaffolds
CC(=O)c1sc(N(C)C)nc1-c1ccc(N(C)C)cc1,test_scaffolds
CC(=O)c1sc(N(C)C)nc1-c1ccc(F)c(C)c1,test_scaffolds
COc1ccc(-c2nc(N(C)C)sc2C(C)=O)cc1C,test_scaffolds
COc1ccc(C)cc1-c1nc(N(C)C)sc1C(C)=O,test_scaffolds
CC(=O)c1sc(N(C)C)nc1-c1cc(F)ccc1F,test_scaffolds
COc1ccc(-c2nc(N(C)C)sc2C(C)=O)cc1F,test_scaffolds
COc1ccc(F)cc1-c1nc(N(C)C)sc1C(C)=O,test_scaffolds
CC(=O)c1sc(N(C)C)nc1-c1cccc(F)c1,test_scaffolds
COc1ccc(-c2nc(N(C)C)sc2C(C)=O)c(F)c1,test_scaffolds
COc1c(F)cccc1-c1nc(N(C)C)sc1C(C)=O,test_scaffolds
COc1cc(C)ccc1-c1nc(N(C)C)sc1C(C)=O,test_scaffolds
COc1cc(-c2nc(N(C)C)sc2C(C)=O)ccc1F,test_scaffolds
COc1c(C)cccc1-c1nc(N(C)C)sc1C(C)=O,test_scaffolds
COc1ccccc1-c1nc(N(C)C)sc1C(C)=O,test_scaffolds
CC(=O)c1sc(N(C)C)nc1-c1ccc(C)cc1,test_scaffolds
CC(=O)c1sc(N(C)C)nc1-c1ccccc1C,test_scaffolds
CC(=O)c1sc(N(C)C)nc1-c1cccc(C)c1,test_scaffolds
CC(=O)c1sc(N(C)C)nc1-c1ccccc1F,test_scaffolds
CC(=O)c1sc(N(C)C)nc1-c1ccc(F)cc1,test_scaffolds
COc1cccc(-c2nc(N(C)C)sc2C(C)=O)c1,test_scaffolds
O=C(NCCCCn1ccccc1=O)NC1(c2ccccc2F)CC1,test_scaffolds
O=C(NCCOCC1CCCO1)N1CCCCCC1c1ccco1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1cccc(C(N)=O)c1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1cccc(C(=O)N(C)C)c1,test_scaffolds
COCCN(Cc1ccco1)C(=O)NC(C)C(=O)N1CCCCC1,test_scaffolds
NC(=O)c1cccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)c1,test_scaffolds
CC(NC(=O)NCC1(O)CCCCC1)C(=O)N1CCCCC1,test_scaffolds
C=CCNC(=O)c1cccc(S(=O)(=O)N(C)C(C)C2CC2)c1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1cccc(C(N)=O)c1,test_scaffolds
CC(CCC1CCCC1)NC(=O)NC1CCN(c2cnn(C)c2)C1=O,test_scaffolds
Nc1n[nH]c(-c2ccccc2F)c1-c1ccccn1,test_scaffolds
Nc1n[nH]c(-c2cccc(F)c2)c1-c1ccccn1,test_scaffolds
Nc1n[nH]c(-c2ccc(F)cc2)c1-c1ccccn1,test_scaffolds
CC(=O)c1cc(-c2ccc3c(c2)CC(=O)N3)[nH]c1C,test_scaffolds
Cc1nc(N2CCc3ccccc3C2)nc(C)c1N,test_scaffolds
CC(NC(=O)NCC1(O)CCCCC1)C(=O)N1CCCCC1C,test_scaffolds
CCC1CCCC(NC(=O)NCC(C)(O)c2ccsc2)C1,test_scaffolds
Cc1ccc(CN(C(=O)NC(C)C(=O)N2CCCCC2C)C(C)C)o1,test_scaffolds
CCN(C1CCCC1)S(=O)(=O)c1cccc2cnccc12,test_scaffolds
CC(=O)c1cc(-c2ccc3c(c2)CCCO3)[nH]c1C,test_scaffolds
COc1ccc(C(O)CNC(=O)NCCc2cc(C)cc(C)c2)cc1,test_scaffolds
COc1cccc(C(O)CNC(=O)NCCc2cc(C)cc(C)c2)c1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)NCC(O)c2c(F)cccc2F)c1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)NCC(O)c2ccccc2F)c1,test_scaffolds
NC(=O)C1CCN(C(=O)NC2CC2c2cccc(Cl)c2)CC1,test_scaffolds
CC(=O)NC1CCCN(C(=O)NC2CC2c2cccc(Cl)c2)C1,test_scaffolds
NC(=O)C(NC(=O)NC1CC1c1cccc(Cl)c1)c1ccccc1,test_scaffolds
CC(=O)NC1CCN(C(=O)NC2CC2c2cccc(Cl)c2)CC1,test_scaffolds
Cc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)c(O)c1,test_scaffolds
CN1C(=O)CC(C(=O)N2CCC2)C1c1cccnc1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(C(=O)NCC(F)(F)F)c(O)c1,test_scaffolds
CCN(C)C(=O)c1ccc(NC(=O)c2cnoc2C)cc1O,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(C(=O)N(C)CCC(C)C)c(O)c1,test_scaffolds
Cc1cc(CN(C)C(=O)C2CC(=O)N(C)C2c2cccnc2)no1,test_scaffolds
Cc1ccc(O)c(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
O=C(NCCNC(=O)C1CC=CC1)c1ccccc1O,test_scaffolds
Cc1cc(C(=O)Nc2cc(-c3ccsc3)n[nH]2)no1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(C(=O)N(C)CC(C)(C)C)c(O)c1,test_scaffolds
CCC(CC)CNC(=O)c1ccc(NC(=O)c2cnoc2C)cc1O,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1,test_scaffolds
CC(=O)NC1CCCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1,test_scaffolds
Cn1cccc(NC(=O)CNC(=O)c2ccc3c(c2)CCC3)c1=O,test_scaffolds
Cn1cccc(NC(=O)CNC(=O)c2ccc(F)c(F)c2)c1=O,test_scaffolds
Cn1cccc(NC(=O)CNC(=O)c2ccc(F)cc2F)c1=O,test_scaffolds
Cc1cccc(C(=O)NCC(=O)Nc2cccn(C)c2=O)c1,test_scaffolds
CC(C)c1nc(C(C)NC(=O)c2ccc(O)c(Cl)c2)cs1,test_scaffolds
CC(C)c1nc(C(C)NC(=O)c2c(O)cc(F)cc2F)cs1,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)NC(C)c2csc(C(C)C)n2)c1,test_scaffolds
CC(C)c1nc(C(C)NC(=O)CNC(=O)c2ccoc2)cs1,test_scaffolds
C=CCCCN(C)C(=O)c1ccc(NC(=O)c2cnoc2C)cc1O,test_scaffolds
COc1ncccc1CNS(=O)(=O)c1cccc2cnccc12,test_scaffolds
COc1ncccc1CNS(=O)(=O)c1cnn(C)c1,test_scaffolds
CC1CCN(C(=O)C(C)NC(=O)c2n[nH]c3ccccc23)C(C)C1,test_scaffolds
O=C(NCCCOCC1CCOCC1)c1c(O)cc(F)cc1F,test_scaffolds
CN(CC1CC1)S(=O)(=O)c1cccc(C(N)=O)c1,test_scaffolds
CN(CC1CC1)S(=O)(=O)c1cc(Cl)cc(Cl)c1,test_scaffolds
CCc1ccccc1CNC(=O)CNC(=O)c1ccc2c(c1)OCO2,test_scaffolds
CCOc1ccccc1CN(C)S(=O)(=O)N1CCOCC1,test_scaffolds
O=C(Nc1cccc(Cl)c1-n1cncn1)c1ccc2cc[nH]c2c1,test_scaffolds
CN(CCCOc1ccc(Cl)cc1)S(=O)(=O)N1CCCCC1,test_scaffolds
Cc1ccccc1OCCCN(C)S(=O)(=O)N1CCCCC1,test_scaffolds
CC(NC(=O)N1CCC(Nc2ccccc2)C1)C(=O)N1CCCCC1,test_scaffolds
CN(CCCOc1cccc(Cl)c1)S(=O)(=O)N1CCCCC1,test_scaffolds
CC(NC(=O)N(C)C(C)c1ccco1)C(=O)N1CCCCC1,test_scaffolds
C=CCN(Cc1ccc(OC)cc1)S(=O)(=O)N1CCOCC1,test_scaffolds
CC(C)COC1CCN(S(=O)(=O)N2CCOCC2)CC1,test_scaffolds
CC(C)COC1CCN(S(=O)(=O)N2CCCCCC2)CC1,test_scaffolds
CC(NC(=O)N1CCCC1C1CCCC1)C(=O)N1CCCCC1,test_scaffolds
CC(NC(=O)N(CCO)C1CC1)C(=O)N1CCCCC1,test_scaffolds
Cc1ccc(C2CCCN2C(=O)NC(C)C(=O)N2CCCCC2)s1,test_scaffolds
COc1ccc2c(c1)CN(C(=O)NC(C)C(=O)N1CCCCC1)CC2,test_scaffolds
CC(NC(=O)N1CCc2ccccc2C1)C(=O)N1CCCCC1,test_scaffolds
CCc1ccc(CCNC(=O)Nc2cnn(CC3CCCO3)c2)cc1,test_scaffolds
CC(NC(=O)N1CCNC(=O)C1C(C)C)c1ccc(F)cc1Cl,test_scaffolds
NC(=O)C1CN(C(=O)NCC2(c3ccccc3F)CC2)CCO1,test_scaffolds
CCC1COCCN1C(=O)NCC1(c2ccccc2F)CC1,test_scaffolds
CC1COCCN1C(=O)c1cc(C(C)(C)C)nn1C,test_scaffolds
Cn1cc(CCC(=O)Nc2ccc3c(c2)CCC(=O)N3)cn1,test_scaffolds
CN(C)C(=O)c1ccc(Cl)c(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
COCCN(Cc1ccco1)C(=O)c1cc(C(C)(C)C)nn1C,test_scaffolds
N#Cc1cccc(NC(=O)Nc2cccc(OCc3cccnc3)c2)c1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCC(O)c1ccccc1Cl,test_scaffolds
CCCn1nccc1NC(=O)CCc1cnn(C)c1,test_scaffolds
COc1cccc2cc(C(=O)NCC(O)c3ccccc3Cl)oc12,test_scaffolds
COC(=O)NCC(=O)Nc1nc(-c2ccccc2C)cs1,test_scaffolds
CC(OCC1CCCO1)C(=O)NCC(O)c1ccccc1Cl,test_scaffolds
CCCC(=O)N1CCC(C(=O)N2CCOC(C)(C)C2)CC1,test_scaffolds
CCCCn1nccc1NC(=O)CCc1cnn(C)c1,test_scaffolds
O=C(NCC(O)c1ccccc1Cl)C1COc2ccccc2O1,test_scaffolds
CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1,test_scaffolds
Cc1ccccc1C(=O)N1CCCc2cc(S(C)(=O)=O)ccc21,test_scaffolds
COc1ccc(C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)c1,test_scaffolds
Cc1ccc(C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)cc1F,test_scaffolds
Cc1ccc(F)cc1C(=O)N1CCCc2cc(S(C)(=O)=O)ccc21,test_scaffolds
Cc1noc(C)c1CC(C)C(=O)NCC(O)c1ccccc1Cl,test_scaffolds
O=C(Cn1ccc2ccccc21)NCC(O)c1ccccc1Cl,test_scaffolds
O=C(NCc1cccs1)Nc1cnn(CC2CCCO2)c1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(N)=O)CC2)c(C)o1,test_scaffolds
CCC1CCCC(NC(=O)CNC(=O)c2ccsc2)C1,test_scaffolds
CCC(NC(=O)Cc1ccccc1O)c1cc(F)ccc1F,test_scaffolds
Cc1noc(CCCC(=O)NCC(O)c2c(F)cccc2F)n1,test_scaffolds
O=C(CC1CCOc2ccccc21)NCC(O)c1c(F)cccc1F,test_scaffolds
O=C(COCC1CCCO1)NCC(O)c1c(F)cccc1F,test_scaffolds
CC(OCC1CCCO1)C(=O)NCC(O)c1c(F)cccc1F,test_scaffolds
O=C(NCC(O)c1c(F)cccc1F)c1cn2cccnc2n1,test_scaffolds
Cc1cn(CC(=O)NCC(O)c2c(F)cccc2F)c2ccccc12,test_scaffolds
Nc1nccnc1C(=O)NCC(O)c1c(F)cccc1F,test_scaffolds
CC(O)(CNC(=O)COC1CCCCC1)c1ccsc1,test_scaffolds
Cc1noc(C)c1C(C)C(=O)NCC(C)(O)c1ccsc1,test_scaffolds
CC1CCCC(OCC(=O)NCC(C)(O)c2ccsc2)C1,test_scaffolds
CC(O)(CNC(=O)COCC1CCCO1)c1ccsc1,test_scaffolds
CC(OCC1CCCO1)C(=O)NCC(C)(O)c1ccsc1,test_scaffolds
Cc1nc2cc(C(=O)NCC(C)(O)c3ccsc3)ccc2n1C,test_scaffolds
CC(O)(CNC(=O)c1cccc(N2CCOC2=O)c1)c1ccsc1,test_scaffolds
Cn1c(=O)ccn(CC(=O)NCC(C)(O)c2ccsc2)c1=O,test_scaffolds
Cc1oc(C)c(C(=O)NCC(C)(O)c2ccsc2)c1C,test_scaffolds
Cc1ccc2c(CC(=O)NCC(C)(O)c3ccsc3)coc2c1C,test_scaffolds
Cc1cc(C(=O)NCC(C)(O)c2ccsc2)c(C)o1,test_scaffolds
O=C(NC1CC1c1cccc(Cl)c1)c1n[nH]c(=O)[nH]1,test_scaffolds
O=C(Cc1cccc(O)c1)NC1CC1c1cccc(Cl)c1,test_scaffolds
O=C(Cn1ccccc1=O)NCC(O)c1c(Cl)cccc1Cl,test_scaffolds
Cc1ccc(CC(=O)N(C2CCC(C)CC2)C2CC2)cn1,test_scaffolds
COC(C)C(=O)N(Cc1ccco1)c1ccc(F)cc1,test_scaffolds
Cc1ncsc1C(=O)N(Cc1ccco1)c1ccccn1,test_scaffolds
CNC(=O)c1cc(Cl)ccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
COC(C)C(=O)Nc1ccnn1Cc1cccc2ccccc12,test_scaffolds
O=C(Nc1ccc2ncccc2c1)C1CC(=O)N(Cc2ccccn2)C1,test_scaffolds
Cn1nc(C(C)(C)C)cc1C(=O)Nc1ccccc1-n1cnnn1,test_scaffolds
NC(=O)C1(NC(=O)CCSc2ccccc2Cl)CCCCC1,test_scaffolds
NC(=O)C1(NC(=O)Cn2nc3n(c2=O)CCCCC3)CCCCC1,test_scaffolds
CC(NC(=O)NC(Cc1ccccc1)C1CC1)C(=O)NC(C)(C)C,test_scaffolds
CC(O)CCNC(=O)NC(Cc1ccccc1)C1CC1,test_scaffolds
O=C(NC(Cc1ccccc1)C1CC1)N1CCCC1CO,test_scaffolds
Cc1ccc(CCS(=O)(=O)c2ccccn2)cc1,test_scaffolds
CCc1noc(C(C)S(=O)(=O)c2ccc3ccccc3n2)n1,test_scaffolds
CCOC(C)c1noc(CS(=O)(=O)c2ccc3ccccc3n2)n1,test_scaffolds
CCOC(C)c1nc(CS(=O)(=O)c2nc(C)cs2)cs1,test_scaffolds
CCc1noc(C(C)S(=O)(=O)c2nc(C)cs2)n1,test_scaffolds
CCOC(C)c1noc(CS(=O)(=O)c2nc(C)cs2)n1,test_scaffolds
Cc1ccc(CCS(=O)(=O)c2ncccc2Cl)cc1,test_scaffolds
CCOC(C)c1nc(CS(=O)(=O)c2nccs2)cs1,test_scaffolds
CCOC(C)c1noc(CS(=O)(=O)c2nccs2)n1,test_scaffolds
CCCNc1nnc(S(=O)(=O)C(C)c2nc(CC)no2)s1,test_scaffolds
CCc1noc(C(C)S(=O)(=O)c2nnc(NCC(C)C)s2)n1,test_scaffolds
CCc1noc(C(C)S(=O)(=O)c2nccn2-c2ccccc2C)n1,test_scaffolds
CC(c1ccccc1)S(=O)(=O)c1nccn1-c1cccc(F)c1,test_scaffolds
O=C(NCC(O)c1c(Cl)cccc1Cl)C1CCCO1,test_scaffolds
Cn1cc(CCC(=O)NCCC2CC3CCC2C3)cn1,test_scaffolds
O=C(CNC(=O)c1ccsc1)NC1(c2cccc(Cl)c2)CC1,test_scaffolds
O=C(CCC1CCCO1)N(Cc1cccnc1)c1ccc(Cl)cc1,test_scaffolds
Cc1cc(C(=O)Nc2nc(-c3ccccc3)ns2)c(C)o1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(CCO)cc2)C1,test_scaffolds
Cc1csc(N(C)C(=O)c2cc(C(C)(C)C)nn2C)n1,test_scaffolds
CCn1cc(C(=O)OCC(=O)N2CCOCC2)c(C(C)C)n1,test_scaffolds
Cc1cc(C)n(CCOC(=O)C2CC2c2ccccc2C)n1,test_scaffolds
O=C(OCc1nnnn1-c1ccccc1)C1CC=CC1,test_scaffolds
O=C(Nc1cccc(OCCn2cccn2)c1)C1CC2C=CC1C2,test_scaffolds
CCOC(=O)CCCNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
O=C(c1cccnc1)N1CCN(Cc2ccon2)CC1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)ccc1=O,test_scaffolds
COC(=O)c1ccsc1NC(=O)c1cc(C)sc1C,test_scaffolds
COC(=O)c1ccsc1NC(=O)Cn1ncc(=O)c2ccccc21,test_scaffolds
CSc1ccc(CN(C)C(=O)c2cnc3[nH]nc(C)c3c2)cc1,test_scaffolds
Cn1cc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)ccc1=O,test_scaffolds
Cn1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)ccc1=O,test_scaffolds
COc1ccc(C2CCCCCN2C(=O)c2ccc(=O)n(C)c2)cc1,test_scaffolds
COc1ccc2cc(CNC(=O)c3ccc(=O)n(C)c3)ccc2c1,test_scaffolds
COCc1ccccc1CNC(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
CC1COCC(C)N1CCC(=O)NCc1ccccc1Cl,test_scaffolds
Cc1cccc(N(CCC#N)C(=O)CN2C(C)COCC2C)c1C,test_scaffolds
Cc1cc(C)cc(OCC(O)CN2C(C)COCC2C)c1,test_scaffolds
COC(=O)C1Cc2ccccc2CN1C(=O)CN1C(C)COCC1C,test_scaffolds
CCN(C(=O)CN1C(C)COCC1C)c1ccccc1,test_scaffolds
CC1CN(C(=O)CN2C(C)COCC2C)CC(C)O1,test_scaffolds
CCOC(=O)CN(C(=O)CN1C(C)COCC1C)c1ccccc1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(C)C(C)c3ccc(F)c(F)c3)cc12,test_scaffolds
COc1cc(CNC(=O)c2ccc(=O)n(C)c2)ccn1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2ccccc2C)c1,test_scaffolds
CCOc1ccc(NC(=O)NCCc2cccc(C(=O)NC)c2)cc1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2c(C)cc(C)cc2C)c1,test_scaffolds
Cc1cc(C)c(NC(=O)NCC(O)c2ccccc2Cl)c(C)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)NCC(O)c1ccccc1Cl,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2ccc(Cl)cc2C)c1,test_scaffolds
O=C(NCC(O)c1c(F)cccc1F)Nc1ccc(F)c(F)c1F,test_scaffolds
O=C(NCC(O)c1c(F)cccc1F)Nc1ccc(F)cc1Cl,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2ccc(F)cc2Cl)c1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2c(F)cccc2F)c1,test_scaffolds
O=C(NCC(O)c1c(F)cccc1F)Nc1ccc(F)c(Cl)c1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2ccc(F)c(Cl)c2)c1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2cc(C)cc(C)c2)c1,test_scaffolds
CCc1ccc(NC(=O)NCCc2cccc(C(=O)NC)c2)cc1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2cc(C)ccc2OC)c1,test_scaffolds
CCc1ccc(CCNC(=O)NCCc2nc(C)no2)cc1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2ccc(C)c(F)c2)c1,test_scaffolds
Cc1ccc(NC(=O)NCC(O)c2ccccc2Cl)cc1F,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)NCC(O)c1c(F)cccc1F,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2ccc(C)cc2F)c1,test_scaffolds
COC(=O)c1ccsc1NC(=O)c1cn(Cc2ccccc2)nn1,test_scaffolds
CCOc1ccccc1NC(=O)NCCc1cccc(C(=O)NC)c1,test_scaffolds
COC(=O)c1ccsc1NC(=O)c1ccn(-c2ccc(F)cc2)n1,test_scaffolds
COC(=O)c1ccsc1NC(=O)c1ccn(-c2ccccc2F)n1,test_scaffolds
COC(=O)c1ccsc1NC(=O)c1ccn(-c2ccccc2)n1,test_scaffolds
CCc1cccc(NC(=O)NCCc2cccc(C(=O)NC)c2)c1,test_scaffolds
CCC(=O)N1CCCC(C(=O)Nc2sccc2C(=O)OC)C1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2cc(C)ccc2F)c1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2cc(Cl)ccc2C)c1,test_scaffolds
Cc1csc(C(C)NC(=O)NC(C)c2ccc(F)cc2Cl)n1,test_scaffolds
COC(c1ccc(Cl)cc1)C(C)NC(=O)NC1CC1C,test_scaffolds
Cc1ccc(CCNC(=O)NCC2(c3ccccc3F)CC2)cn1,test_scaffolds
CC(C)COCCNC(=O)c1ccnc2ccccc12,test_scaffolds
O=C(Nc1ccccc1OC(F)F)c1cc(-c2cccs2)n[nH]1,test_scaffolds
CC(C)COCCNC(=O)c1cccc2ncccc12,test_scaffolds
CCNC(=O)c1ccc(C)c(NC(=O)N(CCO)C2CC2)c1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)c2cccc3ncccc23)c1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)c2c(C)nn3cccnc23)c1,test_scaffolds
CN(CC1CC1)C(=O)c1ccc(C(=O)N(C)CC2CC2)nc1,test_scaffolds
COCC(=O)N1CCN(Cc2ccc(F)c(F)c2)CC1,test_scaffolds
CCc1ccc(CCNC(=O)NCC(O)c2ccc(F)cc2)cc1,test_scaffolds
CCc1ccc(CCNC(=O)NCC(O)c2ccccc2F)cc1,test_scaffolds
CCc1ccccc1NC(=O)NCC(O)c1c(F)cccc1F,test_scaffolds
Cc1cc(C)cc(CCNC(=O)Nc2ccc(S(C)(=O)=O)cc2)c1,test_scaffolds
Cc1cc(F)ccc1NC(=O)NCC(O)c1ccccc1Cl,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2cccc(Cl)c2F)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCCc2cc(C)cc(C)c2)cc1,test_scaffolds
CCC1CCCC(NC(=O)Nc2ccc(NC(C)=O)cc2)C1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCC(O)c2c(F)cccc2F)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCC(O)c2ccccc2Cl)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCC(O)c2c(F)cccc2F)c1,test_scaffolds
CCC1CCCC(NC(=O)Nc2cccc(NC(C)=O)c2)C1,test_scaffolds
CCC1CCCC(NC(=O)Nc2cc(NC(C)=O)ccc2OC)C1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCC(O)c2c(F)cccc2F)cc1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2ccc(CC#N)cc2)c1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)NCC(C)CC(C)O)cc2)cs1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2ccc(SC)cc2)c1,test_scaffolds
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1cn2cccnc2n1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2cc(F)cc(F)c2)c1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)Nc2ccccc2S(C)(=O)=O)c1,test_scaffolds
CCC1CCCC(NC(=O)Nc2ccccc2S(C)(=O)=O)C1,test_scaffolds
CCNC(=O)CNC(=O)c1sc(-c2ccccc2)cc1OC,test_scaffolds
C#Cc1cccc(NC(=O)NCCc2cccc(C(=O)NC)c2)c1,test_scaffolds
C#Cc1cccc(NC(=O)NCC(O)c2c(Cl)cccc2Cl)c1,test_scaffolds
CCC1CCC(NC(=O)Nc2ccc(F)c(C(N)=O)c2)CC1,test_scaffolds
CCC1CCC(NC(=O)Nc2ccccc2SCC(N)=O)CC1,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCCc2cc(C)cc(C)c2)ccc1F,test_scaffolds
CCC1CCCC(NC(=O)Nc2ccc(F)c(NC(C)=O)c2)C1,test_scaffolds
CCC1CCCC(NC(=O)Nc2cc(NC(C)=O)ccc2F)C1,test_scaffolds
CN(C)c1ccccc1NC(=O)NCC(O)c1c(F)cccc1F,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3cc4cc(F)ccc4[nH]3)CC2)no1,test_scaffolds
O=C(NCc1ccnc(-n2cccn2)c1)c1cc(F)cc2[nH]cnc12,test_scaffolds
NC(=O)CNC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2,test_scaffolds
O=C(NCCc1nc2ccccc2s1)c1cc2c(cc1O)OCO2,test_scaffolds
COc1ccc(C)cc1CCNC(=O)c1cn2cccnc2n1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)NCC(=O)NCc3ccco3)c2n1,test_scaffolds
CCC1CCC(NC(=O)Nc2cc(C(=O)N(C)C)ccc2C)CC1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2cccc(COC)c2)c1,test_scaffolds
CCC(C)NS(=O)(=O)c1ccc(Cl)c2ncccc12,test_scaffolds
CCC1CCC(NC(=O)Nc2cc(NC(C)=O)ccc2C)CC1,test_scaffolds
CCC1CCC(NC(=O)Nc2ccc(C)c(NC(C)=O)c2)CC1,test_scaffolds
CNC(=O)c1ccc(OC)c(NC(=O)N(C)CCc2ccccc2)c1,test_scaffolds
CCC1CCC(NC(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)Nc2ccc(F)c(C(N)=O)c2)c1,test_scaffolds
O=C(CSc1nncs1)NC1CCSc2c(F)cccc21,test_scaffolds
Cc1cc(CN(C)C(=O)Nc2ccc(CN3CCCC3=O)cc2)no1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)Nc2ccc(OCC(N)=O)cc2)c1,test_scaffolds
CCC1CCCC(NC(=O)Nc2ccc(OCC(N)=O)cc2)C1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)Nc2ccccc2CC(N)=O)c1,test_scaffolds
CCC1CCCC(NC(=O)Nc2ccccc2CC(N)=O)C1,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)NCC(O)c1ccccc1Cl,test_scaffolds
CCNC(=O)c1ccc(NC(=O)N(C)C2CCCCC2)cc1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)N(CCC(C)C)C2CC2)cc1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NC2CCC(CC)CC2)cc1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2ccccc2COC)c1,test_scaffolds
COCc1ccccc1NC(=O)NCC(O)c1ccccc1Cl,test_scaffolds
COC(=O)c1ccc(NC(=O)NCC(O)c2ccccc2Cl)cc1,test_scaffolds
CCOCCCNC(=O)c1cccc(NC(=O)N2CCCCCC2)c1,test_scaffolds
CCC1CCCC(NC(=O)Nc2cc(C(=O)N(C)C)ccc2C)C1,test_scaffolds
CCC1CCCC(NC(=O)Nc2cc(C(=O)NC)ccc2OC)C1,test_scaffolds
CCC1CCCC(NC(=O)Nc2ccc(CC(=O)N(C)C)cc2)C1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2ccc(OC)c(F)c2)c1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2ccc(Cl)c(F)c2)c1,test_scaffolds
CCC1CCCC(NC(=O)Nc2ccccc2OCCC(N)=O)C1,test_scaffolds
CCOc1cccc(NC(=O)NCC(O)c2c(F)cccc2F)c1,test_scaffolds
CCOc1cccc(NC(=O)NCCc2cccc(C(=O)NC)c2)c1,test_scaffolds
CCC1CCCC(NC(=O)Nc2cc(C(=O)N(C)C)ccc2OC)C1,test_scaffolds
CC(=O)N1CCC(C(=O)N2CCCCCC2c2ccccc2)CC1,test_scaffolds
O=C(CCn1ccccc1=O)N1CCCCCC1c1ccccc1,test_scaffolds
O=C(CCOCC1CCCO1)N1CCCCCC1c1ccccc1,test_scaffolds
Cn1cc(C(=O)N2CCCCCC2c2ccccc2)ccc1=O,test_scaffolds
CCC(=O)Nc1sc(-c2ccccc2)cc1C#N,test_scaffolds
COCCOCC(=O)Nc1sc(-c2ccccc2)cc1C#N,test_scaffolds
Cc1cc(C(=O)Nc2sc(-c3ccccc3)cc2C#N)on1,test_scaffolds
COCC(=O)Nc1sc(-c2ccccc2)cc1C#N,test_scaffolds
CCOCC(=O)Nc1sc(-c2ccccc2)cc1C#N,test_scaffolds
CN(CC(=O)Nc1sc(-c2ccccc2)cc1C#N)S(C)(=O)=O,test_scaffolds
CCOC(C)C(=O)Nc1sc(-c2ccccc2)cc1C#N,test_scaffolds
CCOCCCC(=O)Nc1sc(-c2ccccc2)cc1C#N,test_scaffolds
Cc1nnnn1C(Cc1ccc(F)cc1)C(=O)N(C)CC(=O)N(C)C,test_scaffolds
Cc1nnnn1C(Cc1cccc(F)c1)C(=O)N(C)CC(=O)N(C)C,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)c2cc(-c3cccs3)n[nH]2)c1,test_scaffolds
CCCC(=O)Nc1cccc(NC(=O)c2c(C)nn3cccnc23)c1,test_scaffolds
O=C(CC1CCCC1)Nc1ccc(Cl)c(C(=O)NC2CC2)c1,test_scaffolds
CC(C)CNC(=O)c1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
CC(C)CNC(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1,test_scaffolds
COc1ccc(NC(=O)NCC(O)c2c(F)cccc2F)cc1C,test_scaffolds
CC(CCC1CCCC1)NC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O,test_scaffolds
O=C(NCCO)Nc1ccccc1OCC1CC1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)Nc2cc(C(N)=O)ccc2C)c1,test_scaffolds
CCC1CCCC(NC(=O)Nc2cc(C(N)=O)ccc2C)C1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NCC(O)c1ccccc1Cl,test_scaffolds
CNC(=O)c1cc(NC(=O)NCCc2cc(C)cc(C)c2)ccc1F,test_scaffolds
Cn1ccc(NC(=O)NC2CC2c2cccc(Cl)c2)n1,test_scaffolds
Cn1ccc(NC(=O)NCCCOCC2CCOC2)n1,test_scaffolds
COCCn1ccc(NC(=O)N2CCCCCC2CC(C)C)n1,test_scaffolds
COCCn1ccc(NC(=O)NCC(C)(O)c2ccsc2)n1,test_scaffolds
Cc1ccc(NC(=O)NCC(O)c2c(F)cccc2F)cc1C(N)=O,test_scaffolds
Cc1cc(C)cc(CCNC(=O)Nc2ccc(C(N)=O)c(F)c2)c1,test_scaffolds
CCC1CCCC(NC(=O)Nc2ccc(C(N)=O)c(F)c2)C1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2ccc(F)c(C#N)c2)c1,test_scaffolds
CCC1CCCC(NC(=O)Nc2ccccc2SCCC(N)=O)C1,test_scaffolds
Cc1cc(NC(=O)NCC(O)c2c(F)cccc2F)ccc1F,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2ccc(F)c(C)c2)c1,test_scaffolds
Cc1cc(NC(=O)NCC(O)c2ccccc2Cl)ccc1F,test_scaffolds
N#CCCCOc1cccc(NC(=O)c2cccc3ncccc23)c1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)Nc2ccc(C(N)=O)c(C)c2)c1,test_scaffolds
Cc1cc(NC(=O)NCC(O)c2c(F)cccc2F)ccc1C(N)=O,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1cccc(OCCCC#N)c1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)N(C)Cc3nccn3C(F)F)cc12,test_scaffolds
COCCOc1cccc(NC(=O)c2cccc3ncccc23)c1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)N3CCOC(C)(C)C3)cc12,test_scaffolds
Cc1ccc2cccc(NC(=O)NCC(C)CC(C)O)c2n1,test_scaffolds
CCC1CCCC(NC(=O)Nc2ccc(OCC(=O)NC)cc2)C1,test_scaffolds
CCC1CCCC(NC(=O)Nc2ccc(OCCC(=O)NC)cc2)C1,test_scaffolds
Cc1nc(NC(=O)C2CC(=O)N(C)C2)sc1Cc1ccccc1F,test_scaffolds
C#CCOc1cccc(NC(=O)NCC(O)c2ccccc2Cl)c1,test_scaffolds
Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(-c2nncn2C)c1,test_scaffolds
Cc1ccc(S(=O)(=O)Nc2cccc(-c3nncn3C)c2)cc1F,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCOC(C)(C)C2)[nH]n1,test_scaffolds
CC1(C)CN(C(=O)c2cc(C(C)(C)C)n[nH]2)CCO1,test_scaffolds
COc1ccc(NC(=O)c2cc(-c3cccs3)[nH]n2)cn1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1ccc(-c2cc[nH]n2)cc1,test_scaffolds
CCOc1ccccc1-c1csc(NC(=O)CN(C)C(C)=O)n1,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccccc2OCC)cs1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(C(=O)NC3CCCC3)cc2)ccc1=O,test_scaffolds
CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CC(C)c3ccccc32)c1,test_scaffolds
CCOc1cc(C)ccc1NC(=O)c1c(C)nn2cccnc12,test_scaffolds
O=C(NCCOCC1CCCO1)Nc1ccc(-c2cc[nH]n2)cc1,test_scaffolds
CCC1CCCC(NC(=O)Nc2cc(F)cc(S(N)(=O)=O)c2)C1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)Nc2cccc(S(C)=O)c2)c1,test_scaffolds
CC(O)CC(C)CNC(=O)Nc1nnc(Cc2ccsc2)s1,test_scaffolds
CCCCNC(=O)C1CCN(C(=O)c2cc(C(C)(C)C)n[nH]2)CC1,test_scaffolds
CCC1CCCC(NC(=O)Nc2ccc(CNC(=O)OC)cc2)C1,test_scaffolds
CCC1CCCC(NC(=O)Nc2cccc(S(=O)(=O)CC)c2)C1,test_scaffolds
CC(c1ccncc1)N(C)C(=O)Nc1ccnc(C(=O)N(C)C)c1,test_scaffolds
Cc1ccc(CC(C)NC(=O)Nc2ccnc(C(=O)N(C)C)c2)s1,test_scaffolds
CN(C)C(=O)c1cc(NC(=O)N(Cc2ccccc2)C2CC2)ccn1,test_scaffolds
CN(C)C(=O)c1cc(NC(=O)NCC(C)(O)c2cccs2)ccn1,test_scaffolds
CC(C)C1CCCN(C(=O)Nc2ccnc(C(=O)N(C)C)c2)CC1,test_scaffolds
CCC1CCCCCN1C(=O)Nc1ccnc(C(=O)N(C)C)c1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)N(CCO)C1CC1,test_scaffolds
CCC1CCCCC1NC(=O)Nc1cc(C(=O)N(C)C)ccc1C,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)N(C)C1CCCCC1,test_scaffolds
Cn1cccc1C(=O)NCc1cc2ccccc2o1,test_scaffolds
O=C(NCc1cc2ccccc2o1)c1ccc(-n2cncn2)cc1,test_scaffolds
CC1(C(=O)NCc2cc3ccccc3o2)CC1(Cl)Cl,test_scaffolds
CC1CCC(C(C)C)N(C(=O)Nc2ccnc(C(=O)N(C)C)c2)CC1,test_scaffolds
CCC(CCO)NC(=O)Nc1ccc(OC2CCOC2)cc1,test_scaffolds
CN(CCO)C(=O)Nc1ccc(OC2CCOC2)cc1,test_scaffolds
CC(CO)C(C)NC(=O)Nc1ccc(OC2CCOC2)cc1,test_scaffolds
CC(O)CC(C)CNC(=O)Nc1ccc(OC2CCOC2)cc1,test_scaffolds
COCCN(C)C(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
Cc1ncc(CNC(=O)Nc2ccc(F)cc2OCC2CC2)s1,test_scaffolds
CC(C)(CNC(=O)Nc1ccc(F)cc1OCC1CC1)C(N)=O,test_scaffolds
CC(=O)NCCNC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
CC(CO)C(C)NC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
Cc1ncsc1CNC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
CN(C)C(=O)CCNC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
C=CCNC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
CCCNC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
CC(C)NC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
COCC(C)NC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
CCN(C)C(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
CCNC(=O)CNC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
CC1CC1NC(=O)Nc1ccc(F)c(S(=O)(=O)NC(C)(C)C)c1,test_scaffolds
CC(C)(C)NS(=O)(=O)c1cc(NC(=O)NC2CC2)ccc1F,test_scaffolds
CN(C(=O)Nc1ccc(F)c(S(=O)(=O)NC(C)(C)C)c1)C1CC1,test_scaffolds
Cc1cc(NC(=O)NCC2CCCO2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)N(C)CC2CCCO2)ccc1C(=O)N(C)C,test_scaffolds
CCC1CCCCC1NC(=O)Nc1ccc(C(=O)N(C)C)c(C)c1,test_scaffolds
Cc1cc(NC(=O)N(C)C2CCCCC2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)NC2CCC(C)CC2C)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)NC2(C)CCC(C)CC2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)N2CCCC(C)CC2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)Nc2cnn(C(C)(C)C)c2)ccc1C(=O)N(C)C,test_scaffolds
COCCn1cc(NC(=O)Nc2ccc(C(=O)N(C)C)c(C)c2)cn1,test_scaffolds
CCC1CCCCCN1C(=O)Nc1ccc(C(=O)N(C)C)c(C)c1,test_scaffolds
Cc1cc(NC(=O)NCCc2ccccc2)ccc1C(=O)N(C)C,test_scaffolds
Cc1ccc(NC(=O)C2CC2)cc1NC(=O)N(CCO)C1CC1,test_scaffolds
Cc1cc(NC(=O)NC2CCCC(C)C2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)NC(C)C2CCCO2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)N(CC(C)C)C2CC2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cccc(CCNC(=O)Nc2ccc(C(=O)N(C)C)c(C)c2)c1,test_scaffolds
Cc1cc(NC(=O)NC2CCCCC2O)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)Nc2cnn(C)c2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)N(C)Cc2c(C)noc2C)ccc1C(=O)N(C)C,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)N(CCO)C2CC2)c1,test_scaffolds
Cc1cc(NC(=O)NCCOc2ccccc2)ccc1C(=O)N(C)C,test_scaffolds
CCC1CCCC(NC(=O)Nc2ccc(C(=O)N(C)C)c(C)c2)C1,test_scaffolds
Cc1cc(NC(=O)NCCc2cccc(O)c2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)N(CCO)C2CC2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)NCc2nc(C)c(C)o2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)N2CCCCCC2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)NC2CC2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)NCCc2ccc(F)cc2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)NC2CCC(=O)N(C)C2)ccc1C(=O)N(C)C,test_scaffolds
CCCN(C)C(=O)Nc1ccccc1OCC1CC1,test_scaffolds
CC(C)(CNC(=O)Nc1ccccc1OCC1CC1)C(N)=O,test_scaffolds
CC(C)(C)NC(=O)CNC(=O)Nc1ccccc1OCC1CC1,test_scaffolds
CC(=O)NCCNC(=O)Nc1ccccc1OCC1CC1,test_scaffolds
O=C(NCCCO)Nc1ccccc1OCC1CC1,test_scaffolds
CC(CO)C(C)NC(=O)Nc1ccccc1OCC1CC1,test_scaffolds
Cc1ncsc1CNC(=O)Nc1ccccc1OCC1CC1,test_scaffolds
CN(C)C(=O)CCNC(=O)Nc1ccccc1OCC1CC1,test_scaffolds
COCCNC(=O)Nc1ccccc1OCC1CC1,test_scaffolds
CN(CCN1CCOCC1)C(=O)Nc1ccccc1OCC1CC1,test_scaffolds
CC(NC(=O)Nc1ccccc1OCC1CC1)C(C)N1CCOCC1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)Nc1ccccc1OCC1CC1,test_scaffolds
COCC(C)NC(=O)Nc1ccccc1OCC1CC1,test_scaffolds
O=C(NCCN1CCOCC1)Nc1ccccc1OCC1CC1,test_scaffolds
CC(=O)NC(C(=O)N1CCC(CC(=O)N2CCCC2)CC1)C(C)C,test_scaffolds
CC(=O)Nc1cc(NC(=O)N(CCO)C2CC2)ccc1C,test_scaffolds
CC(=O)Nc1cc(NC(=O)N(C)C2CCCCC2)ccc1C,test_scaffolds
CCC1CCCCC1NC(=O)Nc1ccc(NC(C)=O)c(OC)c1,test_scaffolds
COc1cc(NC(=O)N(C)C2CCCCC2)ccc1NC(C)=O,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)N2CCCc3ccccc32)C1,test_scaffolds
CCC1CCCCN1C(=O)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
Cc1cccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
CCOc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)cc1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2Cl)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cccc(F)c2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(F)c(F)c2F)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cc(F)ccc2F)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2c(F)cccc2F)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(F)c(F)c2)C1,test_scaffolds
Cc1ccc(F)cc1NC(=O)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)NC2CCCc3ccccc32)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2C#N)C1,test_scaffolds
Cc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)c(F)c1,test_scaffolds
CCOc1ccccc1NC(=O)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
Cc1ccc(F)c(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
CC1CCCCN1C(=O)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
CC(=O)c1ccccc1NC(=O)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
O=C(Nc1nc(-c2cccs2)cs1)C1CC=CC1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)C2CC=CC2)cc1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(C#N)c(Cl)c2)C1,test_scaffolds
Cc1cc(F)ccc1NC(=O)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
O=C(NCCCSc1ccccc1)C1CC=CC1,test_scaffolds
CCN(CC(=O)Nc1cccc(OC)c1)C(=O)C1CC=CC1,test_scaffolds
CCN(CC(=O)Nc1ccccc1OC)C(=O)C1CC=CC1,test_scaffolds
CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)C1CC=CC1,test_scaffolds
CCCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CC=CC1,test_scaffolds
O=C(CNC(=O)C1CC=CC1)Nc1cc(Cl)ccc1Cl,test_scaffolds
CN(CC(=O)Nc1ccccc1Br)C(=O)C1CC=CC1,test_scaffolds
Cc1cccc(NC(=O)CN(C)C(=O)C2CC=CC2)c1C,test_scaffolds
O=C(CNC(=O)C1CC=CC1)Nc1ccc(F)c(F)c1F,test_scaffolds
Cc1cc(C)c(NC(=O)CNC(=O)C2CC=CC2)c(C)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)NCCc2cccs2)C1,test_scaffolds
O=C(C1CC=CC1)N1CCCSc2ccccc21,test_scaffolds
CN(C(=O)C1CCN(C(=O)OC(C)(C)C)C1)c1ccccc1,test_scaffolds
CCN(C(=O)C1CCN(C(=O)OC(C)(C)C)C1)c1ccc(F)cc1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(CC#N)cc2)C1,test_scaffolds
O=C1CSc2ccc(NC(=O)C3CC=CC3)cc2N1,test_scaffolds
CSc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)cc1,test_scaffolds
Cc1ccc(C(CNC(=O)C2CC=CC2)N2CCOCC2)o1,test_scaffolds
O=C(Nc1cnc(-c2ccccc2)nc1)C1CC=CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cc(F)cc(F)c2)C1,test_scaffolds
C#Cc1cccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
O=C(NCCNC(=O)C1CC=CC1)c1ccc(Cl)cc1,test_scaffolds
CSc1ccccc1NC(=O)CN(C)C(=O)C1CC=CC1,test_scaffolds
Cc1cc(C)c(NC(=O)CN(C)C(=O)C2CC=CC2)c(C)c1,test_scaffolds
O=C(Nc1cccc(C(=O)N2CCCC2)c1)C1CC=CC1,test_scaffolds
CN(C)c1ccccc1NC(=O)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
CC(C)c1ccsc1C(=O)N1CCOCC1C,test_scaffolds
O=C(Nc1cccc(-n2cnnc2)c1)C1CC=CC1,test_scaffolds
CN(CCCOc1ccccc1)C(=O)C1CC=CC1,test_scaffolds
CC1CC1c1ccc(CN(C(=O)C2CC=CC2)C2CC2)o1,test_scaffolds
O=C(Nc1ccccc1-n1cccn1)C1CC=CC1,test_scaffolds
O=C(NCC1(c2ccccc2)CCOCC1)C1CC=CC1,test_scaffolds
O=C(Nc1nc(-c2ccco2)cs1)C1CC=CC1,test_scaffolds
COCc1ccccc1NC(=O)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
Cc1cc2c(o1)CC(C)(C)CC2NC(=O)C1CC=CC1,test_scaffolds
COc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)cc1F,test_scaffolds
O=C(Nc1cc(Cl)ccc1-n1cccn1)C1CC=CC1,test_scaffolds
CCOc1cccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
CN(C(=O)c1ccccc1NC(=O)C1CC=CC1)C1CCCCC1,test_scaffolds
COc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)cc1C,test_scaffolds
O=C(NCCNC(=O)C1CC=CC1)c1ccc(Br)cc1,test_scaffolds
COc1ccc(CCCNC(=O)C2CC=CC2)cc1,test_scaffolds
O=C(Nc1ccc(F)cc1NC(=O)C1CC=CC1)c1ccccn1,test_scaffolds
O=C(CNC(=O)C1CC=CC1)Nc1ccc(Cl)cc1,test_scaffolds
O=C(NCC1(c2ccc(Cl)cc2)CCOCC1)C1CC=CC1,test_scaffolds
COc1ccc(C2(CNC(=O)C3CC=CC3)CCOCC2)cc1,test_scaffolds
CCOC1CCCN(C(=O)C2CCN(C(=O)OC(C)(C)C)C2)C1,test_scaffolds
CN(C(=O)C1CCN(C(=O)OC(C)(C)C)C1)c1cccc(C#N)c1,test_scaffolds
CN(CCCOc1ccc(S(C)(=O)=O)cc1)C(=O)C1CC=CC1,test_scaffolds
COc1ccc(C(=O)N2CCCC2)cc1NC(=O)C1CC=CC1,test_scaffolds
Cc1ccc(NC(=O)CNC(=O)C2CC=CC2)c(Cl)c1,test_scaffolds
O=C(Nc1ccccc1)c1cccc(OC(=O)C2CC=CC2)c1,test_scaffolds
CN(CCCOc1cccc(S(C)(=O)=O)c1)C(=O)C1CC=CC1,test_scaffolds
CC(C)(C)OC(=O)NCC1CCCCN1C(=O)C1CC=CC1,test_scaffolds
CCC(=O)NC1CCCN(C(=O)C2CC=CC2)C1,test_scaffolds
CCC1CCCCC1NC(=O)Nc1cc(C(=O)NC)ccc1OC,test_scaffolds
CNC(=O)c1ccc(OC)c(NC(=O)N(C)C2CCCCC2)c1,test_scaffolds
CN(C(=O)C1CCN(C(=O)OC(C)(C)C)C1)c1cc(F)ccc1F,test_scaffolds
CN(C(=O)C1CCN(C(=O)OC(C)(C)C)C1)c1ccccc1F,test_scaffolds
CC(C)C(=O)NC1CCCN(C(=O)C2CC=CC2)C1,test_scaffolds
CC(C)C(NC(=O)C1CC=CC1)c1nc(-c2ccncc2)no1,test_scaffolds
Cc1ccc(-c2ccncc2)cc1NC(=O)C1CC=CC1,test_scaffolds
O=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)C1CC=CC1,test_scaffolds
Cc1cccc(N(C)C(=O)C2CCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
O=C(Cn1cc(NC(=O)C2CC=CC2)cn1)NC1CCCC1,test_scaffolds
CN(CC(=O)Nc1cc(F)cc(F)c1)C(=O)C1CC=CC1,test_scaffolds
COc1cccc(CCCNC(=O)C2CC=CC2)c1,test_scaffolds
Cc1occc1C(=O)NC1CCN(C(=O)C2CC=CC2)CC1,test_scaffolds
O=C(NCc1ccc2c(c1)OCCCO2)C1CC=CC1,test_scaffolds
Cc1nc(-c2ccccc2)sc1CNC(=O)C1CC=CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cc(F)ccc2Cl)C1,test_scaffolds
C#Cc1cccc(N(CC)C(=O)C2CCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
O=C(NCC1(c2ccccc2Cl)CCOCC1)C1CC=CC1,test_scaffolds
CC(c1ccccn1)N(Cc1ccccc1)C(=O)C1CC=CC1,test_scaffolds
CN(CCN(C)c1ccccc1)C(=O)C1CC=CC1,test_scaffolds
CC(C)c1nc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)n(C)n1,test_scaffolds
CC1COC(c2ccccc2)C(C)N1C(=O)C1CC=CC1,test_scaffolds
O=C(NCCS(=O)(=O)NCC1CCCCO1)C1CC=CC1,test_scaffolds
CC1COC(c2ccccc2Cl)CN1C(=O)C1CC=CC1,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
CC(C)CCN(C(=O)Nc1ccc(CC(=O)N(C)C)cc1)C1CC1,test_scaffolds
CCC1CCCCC1NC(=O)Nc1ccc(CC(=O)N(C)C)cc1,test_scaffolds
Cc1cc(Br)cc(C)c1NC(=O)N(CCO)C1CC1,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)c1ccc[nH]1,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)c1cccn1C,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)C(OC)c1ccccc1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)N(CCO)C2CC2)c1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
CC(NC(=O)Nc1ccccc1OCC1CC1)C(=O)NC(C)(C)C,test_scaffolds
CCNC(=O)CNC(=O)Nc1ccccc1OCC1CC1,test_scaffolds
CC(C)CNC(=O)Nc1ccccc1OCC1CC1,test_scaffolds
CC=CCCNC(=O)Nc1ccccc1OCC1CC1,test_scaffolds
CC(CCC1CCCC1)NC(=O)NCC1CCCO1,test_scaffolds
CC1CCCC(NC(=O)NCC(C)(O)c2ccsc2)C1C,test_scaffolds
CC1CCC(NC(=O)NCC(C)(O)c2ccsc2)CC1,test_scaffolds
CCc1ccc(C(C)NC(=O)NC(CCO)c2ccccc2)cc1,test_scaffolds
CC1(C)Oc2ccc(NC(=O)NCC(O)c3ccco3)cc2O1,test_scaffolds
Cc1ccc(CN(C(=O)NCc2nnc3ccccn23)C2CC2)cc1C,test_scaffolds
CC(C)C(NC(=O)NC(CCO)c1ccccc1)c1ccccc1,test_scaffolds
CCC(CCO)NC(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
CC(CO)C(C)NC(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
CCC(NC(=O)NC(CCO)c1ccccc1)c1ccc(Cl)cc1,test_scaffolds
CC(CO)C(C)NC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(Nc1cccc(NCc2cccc3c2OCO3)c1)C1CC1,test_scaffolds
O=C1CCCN1c1cccc(NCc2cccc3c2OCO3)c1,test_scaffolds
O=C(NCc1cccc(F)c1)NC(CCO)c1ccccc1,test_scaffolds
O=C(NCc1cccc(F)c1)NC(CCCO)c1ccccc1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)NC(CCO)c2ccccc2)c1,test_scaffolds
CCCn1nnnc1Cn1cnc2nc(SC)sc2c1=O,test_scaffolds
COC(=O)Cn1cnc2nc(SC)sc2c1=O,test_scaffolds
CCCCOC(=O)Cn1cnc2nc(SC)sc2c1=O,test_scaffolds
CSc1nc2ncn(CC(=O)N(C(C)C)C(C)C)c(=O)c2s1,test_scaffolds
Cc1nc(COc2ccccc2C(=O)NCCC(=O)N(C)C)no1,test_scaffolds
CCC(CCO)NC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1cn2cccnc2n1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Cn1cnc2c(C)cccc2c1=O,test_scaffolds
CN(C)c1c(Cl)cccc1NC(=O)NCC1CCCO1,test_scaffolds
CCC(NC(=O)NC(CCO)c1ccccc1)c1cccc(Cl)c1,test_scaffolds
CC(CO)C(C)NC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CCn1cnnc1-c1cccc(NC(=O)c2ccc[nH]2)c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)c2cc(-c3cccs3)n[nH]2)ccc1C,test_scaffolds
CCC(NC(=O)NCc1nc(C)c(C)o1)c1cc(F)ccc1F,test_scaffolds
COc1ccccc1C1(CNC(=O)NC(C)C(C)CO)CCCC1,test_scaffolds
CCC(C)C(=O)Nc1cccc(CNC(=O)c2cccn2C)c1,test_scaffolds
Cc1cc(CN(C)C(=O)NCC2(c3ccccc3F)CC2)no1,test_scaffolds
O=C(CNC(=O)NCC1(c2ccccc2F)CC1)Nc1cccnc1,test_scaffolds
CC1(C)CN(C(=O)NCC2(c3ccccc3F)CC2)CCO1,test_scaffolds
CC1COCCN1C(=O)NCC1(c2ccccc2F)CC1,test_scaffolds
CC1CN(C(=O)NCC2(c3ccccc3F)CC2)CC(C)O1,test_scaffolds
CCC1CCCCC1NC(=O)NCCNC(=O)c1cccnc1,test_scaffolds
CCCCC(COC)NC(=O)N1CCCC(N2CCCC2=O)C1,test_scaffolds
Cc1cc(CN2CCN(C(=O)NC(C)CCC(C)(C)C)CC2)on1,test_scaffolds
CC(CCC(C)(C)C)NC(=O)N1CCCC(N2CCCC2=O)C1,test_scaffolds
Cc1ccccc1C(=O)NCC(=O)NCCC1CC2CCC1C2,test_scaffolds
CC(CO)C(C)NC(=O)NCC1(c2c(F)cccc2F)CCCC1,test_scaffolds
CN(CC(=O)NCCC1CC2CCC1C2)C(=O)c1ccccc1,test_scaffolds
O=C(NCCc1cccc(O)c1)NCC(O)c1ccccc1Cl,test_scaffolds
O=C(NCCNC(=O)c1cccnc1)NCC(O)c1ccco1,test_scaffolds
COc1cc(CNC(=O)C2CC2C)ccc1OCC(F)(F)F,test_scaffolds
COc1cc(CNC(=O)c2ccc[nH]2)ccc1OCC(F)(F)F,test_scaffolds
COc1cc(CNC(=O)C2CC2)ccc1OCC(F)(F)F,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCC(CC(N)=O)CC2)[nH]n1,test_scaffolds
CC1(C(=O)N2CCC(C(N)=O)C2)Cc2ccccc2C(=O)O1,test_scaffolds
CC(C)(CNC(=O)c1occc1CSc1ccccc1)C(N)=O,test_scaffolds
Cc1ccc(C)n1-c1sccc1C(=O)NCC(C)(C)C(N)=O,test_scaffolds
CCC(NC(=O)NCc1ccc(C#N)cc1F)c1cc(F)ccc1F,test_scaffolds
CC(O)CC(C)CNC(=O)NC(C)c1nc(-c2ccccc2)cs1,test_scaffolds
Cc1ccc(NC(=O)CS(=O)(=O)c2ccccn2)cc1,test_scaffolds
CC(CO)C(C)NC(=O)NCCCC(=O)N1Cc2ccccc2C1,test_scaffolds
CC(C)C(CNC(=O)NCC1CCCO1)N1CCOCC1,test_scaffolds
Cc1ccc(CCNC(=O)NCC(O)c2ccccc2Cl)cc1,test_scaffolds
O=C(NCc1ccc(O)c(F)c1)NC1CC1c1cccc(Cl)c1,test_scaffolds
CCC(NC(=O)NCc1ccc(O)c(F)c1)c1cc(F)ccc1F,test_scaffolds
CCc1ccccc1CNC(=O)NCc1ccc(O)c(F)c1,test_scaffolds
CCn1cnnc1CNC(=O)NC(C)C1CCCO1,test_scaffolds
CC(C)CCCCNC(=O)N1CCC(n2cncn2)CC1,test_scaffolds
CC(C)CNC(=O)c1cn2c(n1)CN(C(=O)C(C)C)CC2,test_scaffolds
Cc1onc(-c2ccncn2)c1C(=O)NCC(=O)NCc1ccco1,test_scaffolds
Cc1snc2sc(C(=O)NCC3CC3)cc12,test_scaffolds
CC(C)NC(=O)CNC(=O)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(CNC(=O)c1ccc2cc[nH]c2n1)NC1CCCC1,test_scaffolds
O=C(CNC(=O)c1ccc2cc[nH]c2n1)Nc1ccccc1,test_scaffolds
O=C(CNC(=O)c1cc2ccoc2s1)NCc1ccco1,test_scaffolds
CC(C)NC(=O)CNC(=O)c1cnc2[nH]ccc2c1,test_scaffolds
O=C(CNC(=O)c1ccc2[nH]ccc2n1)NC1CCCC1,test_scaffolds
O=C(CNC(=O)c1n[nH]c2cccc(Cl)c12)NCc1ccccc1,test_scaffolds
O=C(CNC(=O)c1nc2c(F)cccc2s1)NC1CC1,test_scaffolds
Cc1c(C(=O)NCC(=O)NC2CCCC2)nc2c(Cl)cccn12,test_scaffolds
Cc1c(C(=O)NCC(=O)NC2CCCC2)nc2cc(Cl)ccn12,test_scaffolds
Cc1c(C(=O)NCC(=O)NC2CCCC2)nc2ccc(Cl)cn12,test_scaffolds
O=C(Cc1n[nH]c2c(Cl)cccc12)NCC(=O)NC1CCCC1,test_scaffolds
CC(C)CNC(=O)CNC(=O)c1ccc(N2CCCOC2=O)cc1,test_scaffolds
O=C(CNC(=O)c1ccnc2ncccc12)NC1CCCCC1,test_scaffolds
O=C(CNC(=O)c1ccnc2ncccc12)Nc1ccccc1,test_scaffolds
O=C(CNC(=O)c1cc2sccn2c1)NC1CCCC1,test_scaffolds
CC(C)CNC(=O)CNC(=O)c1cc2ccncc2cn1,test_scaffolds
O=C(CNC(=O)c1cc2ccncc2cn1)NCc1cccs1,test_scaffolds
O=C(CNC(=O)c1cnn2ncccc12)NC1CCCC1,test_scaffolds
O=C(NCC(=O)N1CCCCC1)c1cc2ccoc2cn1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)N(CCO)C2CC2)c1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)N(C)CCN2CCOCC2)c1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)N(C)C2CC2)c1,test_scaffolds
CCc1ccccc1CNC(=O)NC(CO)c1ccccc1,test_scaffolds
CCc1ccccc1CNC(=O)N1CCNC(=O)CC1,test_scaffolds
CCc1ccccc1CNC(=O)NC(C)c1ccc(NC(N)=O)cc1,test_scaffolds
CCc1ccccc1CNC(=O)NC(C)(C)c1nc(C)cs1,test_scaffolds
CCc1ccccc1CNC(=O)N1CCN(CC(=O)NC2CC2)CC1,test_scaffolds
O=C(CNC(=O)c1ccn2cncc2c1)NC1CCCCC1,test_scaffolds
CN(Cc1ccccc1)C(=O)CNC(=O)c1ccn2cncc2c1,test_scaffolds
CC(C)NC(=O)CNC(=O)c1csc2ncccc2c1=O,test_scaffolds
CC(C)CNC(=O)CNC(=O)c1csc2ncccc2c1=O,test_scaffolds
O=C(NCC(=O)N1CCOCC1)c1cc2ncsc2[nH]1,test_scaffolds
CC(C)CNC(=O)CNC(=O)c1c[nH]c(-c2n[nH]c3ncccc23)c1,test_scaffolds
CC(C)CNC(=O)CNC(=O)c1cnc2snnc2c1,test_scaffolds
O=C(CNC(=O)c1cc(=O)nc2cccnn12)NCC1CCCCC1,test_scaffolds
Cc1nn2ncc(C(=O)NCCC(=O)Nc3ccccc3)c2[nH]1,test_scaffolds
Cc1nn2ncc(C(=O)NCCC(=O)Nc3ccc(F)cc3)c2[nH]1,test_scaffolds
O=C(NCC(=O)N1CCCCC1)c1cnn2c1SCC2,test_scaffolds
O=C(CNC(=O)c1cc2cccnn2c1)NCc1ccco1,test_scaffolds
CC(CCC1CCCC1)NC(=O)N1CCOC(C(N)=O)C1,test_scaffolds
CC(CCC1CCCC1)NC(=O)N1CCOC(C#N)C1,test_scaffolds
CCC1CCCC(NC(=O)NC2c3ccccc3CC2O)C1,test_scaffolds
CCC(NC(=O)N1CCNC(=O)CC1)c1cc(F)ccc1F,test_scaffolds
CCC(NC(=O)N(C)Cc1cccc(C#N)c1)c1cc(F)ccc1F,test_scaffolds
O=C(NC1CC1)c1cnn2c1CN(C(=O)NCc1ccccc1)CC2,test_scaffolds
O=C(NC1CCCC1)c1cnn2c1CN(C(=O)c1ccccc1)CC2,test_scaffolds
O=C(c1ccccc1)N1CCn2ncc(C(=O)N3CCCCC3)c2C1,test_scaffolds
COc1cccc(CN2CCn3ncc(C(=O)NC(C)C)c3C2)c1,test_scaffolds
CC(C)CNC(=O)c1cnn2c1CN(Cc1ccc(Cl)cc1)CC2,test_scaffolds
COc1cccc(CN2CCn3ncc(C(=O)NCC(C)C)c3C2)c1,test_scaffolds
C=CCN1CCn2ncc(C(=O)NC3CCCCC3)c2C1,test_scaffolds
CC(C)=CCN1CCn2ncc(C(=O)NC3CCCCC3)c2C1,test_scaffolds
CCOC(=O)CN1CCn2ncc(C(=O)NC3CCCCC3)c2C1,test_scaffolds
CC(C)(C)C(=O)CN1CCn2ncc(C(=O)NC3CCCCC3)c2C1,test_scaffolds
C=CCN1CCn2ncc(C(=O)NCc3cccs3)c2C1,test_scaffolds
CC(C)=CCN1CCn2ncc(C(=O)NCc3cccs3)c2C1,test_scaffolds
CCOC(=O)CN1CCn2ncc(C(=O)NCc3cccs3)c2C1,test_scaffolds
C=CCN1CCn2ncc(C(=O)Nc3ccccc3)c2C1,test_scaffolds
CC(C)=CCN1CCn2ncc(C(=O)Nc3ccccc3)c2C1,test_scaffolds
CCOC(=O)CN1CCn2ncc(C(=O)Nc3ccccc3)c2C1,test_scaffolds
CC(C)(C)C(=O)CN1CCn2ncc(C(=O)Nc3ccccc3)c2C1,test_scaffolds
C=CCN1CCn2ncc(C(=O)Nc3ccc4c(c3)CCC4)c2C1,test_scaffolds
O=C(c1cnn2c1CN(Cc1ccc(F)cc1)CC2)N1CCCC1,test_scaffolds
COc1cccc(CN2CCn3ncc(C(=O)N4CCCC4)c3C2)c1,test_scaffolds
Cc1ccccc1CN1CCn2ncc(C(=O)N3CCCC3)c2C1,test_scaffolds
C=CCN1CCn2ncc(C(=O)N3CCc4ccccc4C3)c2C1,test_scaffolds
CC(C)CNC(=O)c1cn2c(n1)CN(C(=O)c1cccs1)CC2,test_scaffolds
CC(C)CNC(=O)c1cn2c(n1)CN(C(=O)Cc1ccccc1)CC2,test_scaffolds
CC(C)(C)NC(=O)N1CCn2cc(C(=O)Nc3ccccc3)nc2C1,test_scaffolds
O=C(c1ccccc1)N1CCn2cc(C(=O)N3CCCC3)nc2C1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCn2cc(C(=O)N3CCCC3)nc2C1,test_scaffolds
CC(C)C(=O)N1CCn2cc(C(=O)N3CCOCC3)nc2C1,test_scaffolds
CC(C)(C)NC(=O)N1CCn2cc(C(=O)N3CCOCC3)nc2C1,test_scaffolds
O=C(CCNC(=O)c1cc2cccn2cn1)NCc1ccncc1,test_scaffolds
O=C(NCCC(=O)N1CCCc2ccccc21)c1cc2cccn2cn1,test_scaffolds
CC(C)NC(=O)C1CCCN1C(=O)c1cc2cccn2cn1,test_scaffolds
CC(C)CNC(=O)C1CCCN1C(=O)c1cc2cccn2cn1,test_scaffolds
O=C(NC1CC1)C1CCCN1C(=O)c1cc2cccn2cn1,test_scaffolds
O=C(Cc1ccc(NC(=O)c2cc3cccn3cn2)cc1)NC1CC1,test_scaffolds
CC(C)CNC(=O)C1CCCN(C(=O)c2cc3cccn3cn2)C1,test_scaffolds
O=C(NCCNC(=O)c1ccco1)c1cc2cccn2cn1,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)c2cc3cccn3cn2)C1,test_scaffolds
O=C(NCc1cccc(COC2CCCC2)c1)c1cc2cccn2cn1,test_scaffolds
O=C(NCCc1ccccn1)c1cc2cccn2cn1,test_scaffolds
O=C(NCCCc1ccccc1)c1cc2cccn2cn1,test_scaffolds
O=C(NCc1ccccn1)c1cc2cccn2cn1,test_scaffolds
O=C(NCCC(=O)N1CCOCC1)c1cc2cc(Cl)cnc2[nH]1,test_scaffolds
CC(C)NC(=O)CCCNC(=O)c1cc2cc(Cl)cnc2[nH]1,test_scaffolds
CC(C)NC(=O)C(NC(=O)c1cc2cc(Cl)cnc2[nH]1)C(C)C,test_scaffolds
CC(C)CNC(=O)c1cc2cc(Cl)cnc2[nH]1,test_scaffolds
COCCNC(=O)c1cc2cc(Cl)cnc2[nH]1,test_scaffolds
O=C(NC1CCCC1)c1cc2cc(Cl)cnc2[nH]1,test_scaffolds
O=C(CCNC(=O)c1[nH]nc2c1COCC2)NCC1CCCCC1,test_scaffolds
CC(C)C(NC(=O)c1[nH]nc2c1COCC2)C(=O)N1CCCCC1,test_scaffolds
O=C(NC1CCN(C(=O)c2[nH]nc3c2COCC3)C1)c1ccccc1,test_scaffolds
O=C(NCCc1ccccc1)c1[nH]nc2c1COCC2,test_scaffolds
O=C(NCCc1cccs1)c1[nH]nc2c1COCC2,test_scaffolds
O=C(NCCCc1ccccc1)c1[nH]nc2c1COCC2,test_scaffolds
O=C(NCCc1ccc(F)cc1)c1[nH]nc2c1COCC2,test_scaffolds
O=C(NCCCN1CCCC1=O)c1[nH]nc2c1COCC2,test_scaffolds
COc1ccc(CCNC(=O)c2[nH]nc3c2COCC3)cc1,test_scaffolds
O=C(NCCc1ccc(Cl)cc1)c1[nH]nc2c1COCC2,test_scaffolds
COc1ccc(CCNC(=O)c2[nH]nc3c2COCC3)cc1OC,test_scaffolds
O=C(NCCc1ccc(Cl)cc1Cl)c1[nH]nc2c1COCC2,test_scaffolds
O=C(Nc1cccc2cnccc12)c1[nH]nc2c1COCC2,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)c1[nH]nc2c1COCC2,test_scaffolds
Cc1onc(-c2ccncn2)c1C(=O)N1CCCc2ccccc21,test_scaffolds
O=C(CCNC(=O)c1cc2n(n1)CCCO2)Nc1ccccc1,test_scaffolds
COc1ccccc1NC(=O)CCNC(=O)c1cc2n(n1)CCCO2,test_scaffolds
O=C(CCNC(=O)c1cc2n(n1)CCCO2)Nc1ccc(F)cc1,test_scaffolds
O=C(CCNC(=O)c1cc2n(n1)CCCO2)Nc1cccc(Cl)c1,test_scaffolds
O=C(CCNC(=O)c1cc2n(n1)CCCO2)Nc1cccnc1,test_scaffolds
CC(C)C(NC(=O)c1cc2n(n1)CCCO2)C(=O)NC1CC1,test_scaffolds
CC(C)NC(=O)C1CCC(CNC(=O)c2cc3n(n2)CCCO3)CC1,test_scaffolds
O=C(NCCNC(=O)C1CCCCC1)c1cc2n(n1)CCCO2,test_scaffolds
O=C(NCCNC(=O)c1cccs1)c1cc2n(n1)CCCO2,test_scaffolds
O=C(NCCNC(=O)c1cc2n(n1)CCCO2)Nc1ccccc1,test_scaffolds
O=C(NCCCNC(=O)c1ccco1)c1cc2n(n1)CCCO2,test_scaffolds
O=C(c1cc2n(n1)CCCO2)N1CCN(C(=O)c2cccs2)CC1,test_scaffolds
N#CC(C(=O)c1cccc(Oc2cnccn2)c1)c1ccccn1,test_scaffolds
CC(C)(C(=O)C(C#N)c1ccccn1)c1cccc(Cl)c1,test_scaffolds
Cn1c(CCCNC(=O)c2cc3n(n2)CCCO3)nc2ccccc21,test_scaffolds
O=C(NCc1ccc(COCC2CC2)cc1)c1cc2n(n1)CCCO2,test_scaffolds
O=C(NCC1CCCCC1)c1cc2n(n1)CCCO2,test_scaffolds
O=C(NCCc1ccccc1)c1cc2n(n1)CCCO2,test_scaffolds
O=C(NCCc1ccc(F)cc1)c1cc2n(n1)CCCO2,test_scaffolds
COc1ccc(CCNC(=O)c2cc3n(n2)CCCO3)cc1OC,test_scaffolds
O=C(NCCc1ccc(Cl)cc1Cl)c1cc2n(n1)CCCO2,test_scaffolds
O=C(NCC(c1ccccc1)c1ccccc1)c1cc2n(n1)CCCO2,test_scaffolds
COCCNC(=O)c1cc2scc(-c3ccccc3)c2[nH]1,test_scaffolds
O=C(NCc1ccncc1)c1cc2scc(-c3ccccc3)c2[nH]1,test_scaffolds
O=C(CCNC(=O)c1cc2sccc2[nH]1)NCc1cccs1,test_scaffolds
CC1(COC(=O)CCc2cc(Cl)cs2)COC1,test_scaffolds
CC1(COC(=O)C2(c3ccccc3F)CC2)COC1,test_scaffolds
O=C(NCc1ccco1)C1CCCN1C(=O)c1cc2sccc2[nH]1,test_scaffolds
CC(C)NC(=O)CCCNC(=O)c1cncc2cnccc12,test_scaffolds
CC(C)NC(=O)C(NC(=O)c1cncc2cnccc12)C(C)C,test_scaffolds
CC(C)NC(=O)Cc1ccc(NC(=O)c2cncc3cnccc23)cc1,test_scaffolds
O=C(NCCCNC(=O)c1cncc2cnccc12)c1ccccc1,test_scaffolds
O=C(NCc1cccc(OC2CCCC2)c1)c1cncc2cnccc12,test_scaffolds
CC(C)Oc1cccc(NC(=O)c2cncc3cnccc23)c1,test_scaffolds
COc1ccccc1OCCNC(=O)c1cncc2cnccc12,test_scaffolds
CC(OC(=O)c1cccc(-n2cccn2)n1)c1ccccn1,test_scaffolds
O=C(NCCOc1ccccc1Cl)c1cncc2cnccc12,test_scaffolds
O=C(NCc1ccco1)c1cncc2cnccc12,test_scaffolds
O=C(Nc1cccc(Cl)c1)c1cncc2cnccc12,test_scaffolds
O=C(Nc1cccc(F)c1)c1cncc2cnccc12,test_scaffolds
O=C(Nc1ccccc1F)c1cncc2cnccc12,test_scaffolds
Cc1ccc(NC(=O)c2cncc3cnccc23)cc1,test_scaffolds
Cc1ccccc1NC(=O)c1cncc2cnccc12,test_scaffolds
CC(C)c1ccc(NC(=O)c2cncc3cnccc23)cc1,test_scaffolds
CC(C)c1cccc(NC(=O)c2cncc3cnccc23)c1,test_scaffolds
CC(C)c1ccccc1NC(=O)c1cncc2cnccc12,test_scaffolds
O=C(Nc1ccc(F)cc1)c1cncc2cnccc12,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1cncc2cnccc12,test_scaffolds
COc1ccc(NC(=O)c2cncc3cnccc23)cc1OC,test_scaffolds
COc1ccc(C(F)(F)F)cc1NC(=O)c1cncc2cnccc12,test_scaffolds
CN(C(=O)c1cncc2cnccc12)c1ccccc1,test_scaffolds
CCN(C(=O)c1cncc2cnccc12)c1ccccc1,test_scaffolds
CCN(C(=O)c1cncc2cnccc12)c1cccc(C)c1,test_scaffolds
O=C(CCc1cn2cccnc2n1)NC1CCCCC1,test_scaffolds
O=C(CCc1cn2cccnc2n1)NCC1CCCCC1,test_scaffolds
O=C(CCc1cn2cccnc2n1)N1CCc2ccccc21,test_scaffolds
COc1ccccc1NC(=O)CCc1cn2cccnc2n1,test_scaffolds
O=C(CCc1cn2cccnc2n1)Nc1cccc(Cl)c1,test_scaffolds
O=C(CCc1cn2cccnc2n1)Nc1cccc(F)c1,test_scaffolds
O=C(CCc1cn2cccnc2n1)Nc1ccccc1F,test_scaffolds
Cc1ccc(NC(=O)CCc2cn3cccnc3n2)cc1,test_scaffolds
Cc1cccc(NC(=O)CCc2cn3cccnc3n2)c1,test_scaffolds
Cc1ccccc1NC(=O)CCc1cn2cccnc2n1,test_scaffolds
CC(C)c1ccc(NC(=O)CCc2cn3cccnc3n2)cc1,test_scaffolds
CC(C)c1cccc(NC(=O)CCc2cn3cccnc3n2)c1,test_scaffolds
CC(C)c1ccccc1NC(=O)CCc1cn2cccnc2n1,test_scaffolds
O=C(CCc1cn2cccnc2n1)Nc1ccc(F)cc1,test_scaffolds
O=C(CCc1cn2cccnc2n1)Nc1cccc2cccnc12,test_scaffolds
COc1ccc(NC(=O)CCc2cn3cccnc3n2)cc1OC,test_scaffolds
CN(C(=O)CCc1cn2cccnc2n1)c1ccccc1,test_scaffolds
CN(C(=O)CCc1cn2cccnc2n1)C1CCCCC1,test_scaffolds
CCN(C(=O)CCc1cn2cccnc2n1)c1ccccc1,test_scaffolds
CCN(C(=O)CCc1cn2cccnc2n1)c1cccc(C)c1,test_scaffolds
Cc1snc2sc(C(=O)NCCCN3CCCC3=O)cc12,test_scaffolds
Cc1snc2sc(C(=O)NCc3cccs3)cc12,test_scaffolds
O=C(CNC(=O)c1cnc2cc[nH]c2c1)NCc1ccccc1,test_scaffolds
COc1cccc(CNC(=O)CNC(=O)c2cnc3cc[nH]c3c2)c1,test_scaffolds
O=C(NCCC(=O)N1CCCc2ccccc21)c1cnc2cc[nH]c2c1,test_scaffolds
O=C(Nc1ccccc1)C1CCCN1C(=O)c1cnc2cc[nH]c2c1,test_scaffolds
O=C(Cc1ccccc1NC(=O)c1cnc2cc[nH]c2c1)NC1CC1,test_scaffolds
CC(C)CNC(=O)C1CCCN(C(=O)c2cnc3cc[nH]c3c2)C1,test_scaffolds
O=C(c1cnc2cc[nH]c2c1)N1CCc2ccccc21,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1cnc2cc[nH]c2c1,test_scaffolds
O=C(NCC(=O)N1CCCc2ccccc21)c1ccc2cc[nH]c2n1,test_scaffolds
COc1ccccc1NC(=O)CNC(=O)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(CNC(=O)c1ccc2cc[nH]c2n1)Nc1ccc(F)cc1,test_scaffolds
O=C(CNC(=O)c1ccc2cc[nH]c2n1)Nc1cccc(Cl)c1,test_scaffolds
CC(C)NC(=O)CCNC(=O)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(CCNC(=O)c1ccc2cc[nH]c2n1)NCc1ccccc1,test_scaffolds
CC(C)NC(=O)CCCNC(=O)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(NCCCC(=O)N1CCCC1)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(NCc1cccnc1)C1CCCN1C(=O)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(Nc1nccs1)C1CCCN1C(=O)c1ccc2cc[nH]c2n1,test_scaffolds
CC(C)NC(=O)C(NC(=O)c1ccc2cc[nH]c2n1)C(C)C,test_scaffolds
CC(C)C(NC(=O)c1ccc2cc[nH]c2n1)C(=O)NC1CCCC1,test_scaffolds
CC(C)C(NC(=O)c1ccc2cc[nH]c2n1)C(=O)Nc1ccccc1,test_scaffolds
CC(C)NC(=O)c1ccc(CNC(=O)c2ccc3cc[nH]c3n2)cc1,test_scaffolds
CC(C)NC(=O)C(NC(=O)c1ccc2cc[nH]c2n1)c1ccccc1,test_scaffolds
CC(C)C(=O)NCCNC(=O)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(c1ccccn1)N1CCN(C(=O)c2ccc3cc[nH]c3n2)CC1,test_scaffolds
O=C(Nc1ccccc1)NC1CCN(C(=O)c2ccc3cc[nH]c3n2)C1,test_scaffolds
CC(C)OCc1cccc(CNC(=O)c2ccc3cc[nH]c3n2)c1,test_scaffolds
O=C(NCCc1ccncc1)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(NCc1ccccc1)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(NCc1cccc(F)c1)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(NCc1ccccc1F)c1ccc2cc[nH]c2n1,test_scaffolds
COc1cccc(CNC(=O)c2ccc3cc[nH]c3n2)c1,test_scaffolds
COc1ccc(CNC(=O)c2ccc3cc[nH]c3n2)cc1,test_scaffolds
COc1ccccc1CNC(=O)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(NCc1ccccc1Cl)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(NCc1ccc(F)cc1Cl)c1ccc2cc[nH]c2n1,test_scaffolds
COc1ccc(CNC(=O)c2ccc3cc[nH]c3n2)cc1OC,test_scaffolds
COc1ccc(OC)c(CNC(=O)c2ccc3cc[nH]c3n2)c1,test_scaffolds
O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(NCc1ccc(Cl)cc1Cl)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(NCc1ccc(OC(F)(F)F)cc1)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(NCc1cccc(OC(F)(F)F)c1)c1ccc2cc[nH]c2n1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1ccc2cc[nH]c2n1,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1ccc2cc[nH]c2n1,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)c1ccc2cc[nH]c2n1,test_scaffolds
O=C(NCC(=O)N1CCc2ccccc2C1)c1ccnc2[nH]ccc12,test_scaffolds
O=C(CCNC(=O)c1ccnc2[nH]ccc12)NCc1cccs1,test_scaffolds
O=C(NC1CCCCC1)C1CCCN1C(=O)c1ccnc2[nH]ccc12,test_scaffolds
CC(C)NC(=O)C(NC(=O)c1ccnc2[nH]ccc12)C(C)C,test_scaffolds
O=C(NCCNC(=O)c1ccnc2[nH]ccc12)Nc1ccccc1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)c1ccnc2[nH]ccc12,test_scaffolds
CN(C(=O)c1ccnc2[nH]ccc12)C1CCCCC1,test_scaffolds
O=C(Nc1cccc(Cl)c1)c1c[nH]c2cccnc12,test_scaffolds
Cc1cccc(NC(=O)c2c[nH]c3cccnc23)c1,test_scaffolds
Cc1ccccc1NC(=O)c1c[nH]c2cccnc12,test_scaffolds
COc1ccc2[nH]cc(C(=O)NCc3cccnc3)c2n1,test_scaffolds
COc1ccc2[nH]cc(C(=O)NCc3ccccn3)c2n1,test_scaffolds
CCC(NC(=O)N1CCNC(=O)C1C(C)C)c1cc(F)ccc1F,test_scaffolds
CCC(NC(=O)N(C)Cc1nc(C)cs1)c1cc(F)ccc1F,test_scaffolds
O=C(CCNC(=O)c1cc2ccoc2s1)Nc1cccnc1,test_scaffolds
O=C(CCCNC(=O)c1cc2ccoc2s1)NC1CCCC1,test_scaffolds
O=C(C1CCCN1C(=O)c1cc2ccoc2s1)N1CCCCC1,test_scaffolds
O=C(Nc1ccccc1C(=O)NC1CC1)c1cc2ccoc2s1,test_scaffolds
O=C(Cc1cccc(NC(=O)c2cc3ccoc3s2)c1)NC1CC1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)Nc2cnn(CC3CCCO3)c2)c1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)N(C)CC(=O)N2CCOCC2)c1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)N2CCC(N3CCCC3=O)CC2)c1,test_scaffolds
O=C(NCCCNC(=O)c1cc2ccoc2s1)Nc1ccccc1,test_scaffolds
O=C(CNC(=O)c1cnc2[nH]ccc2c1)NCc1ccc(F)cc1,test_scaffolds
CN(Cc1ccccc1)C(=O)CNC(=O)c1cnc2[nH]ccc2c1,test_scaffolds
COc1cccc(CNC(=O)CNC(=O)c2cnc3[nH]ccc3c2)c1,test_scaffolds
O=C(CCCNC(=O)c1cnc2[nH]ccc2c1)NC1CCCC1,test_scaffolds
CC(C)NC(=O)C(NC(=O)c1cnc2[nH]ccc2c1)C(C)C,test_scaffolds
O=C(c1cnc2[nH]ccc2c1)N1CCC(C(=O)N2CCCC2)CC1,test_scaffolds
O=C(NC(C(=O)N1CCCC1)c1ccccc1)c1cnc2[nH]ccc2c1,test_scaffolds
O=C(NCc1ccncc1)c1cnc2[nH]ccc2c1,test_scaffolds
O=C(Nc1ccc2[nH]ncc2c1)c1cnc2[nH]ccc2c1,test_scaffolds
CCN(Cc1ccncc1)C(=O)c1cnc2[nH]ccc2c1,test_scaffolds
O=C(CCNC(=O)c1ccc2[nH]ccc2n1)Nc1ccccc1,test_scaffolds
COc1ccccc1NC(=O)CCNC(=O)c1ccc2[nH]ccc2n1,test_scaffolds
O=C(CCNC(=O)c1ccc2[nH]ccc2n1)Nc1cccc(Cl)c1,test_scaffolds
O=C(CCCNC(=O)c1ccc2[nH]ccc2n1)Nc1ccccc1,test_scaffolds
O=C(CCCNC(=O)c1ccc2[nH]ccc2n1)Nc1ccc(F)cc1,test_scaffolds
CC(C)C(NC(=O)c1ccc2[nH]ccc2n1)C(=O)NC1CCCC1,test_scaffolds
O=C(NCc1cccc(OC2CCCC2)c1)c1ccc2[nH]ccc2n1,test_scaffolds
O=C(c1ccc2[nH]ccc2n1)N1CCCc2ccccc21,test_scaffolds
O=C(NCc1cccs1)c1ccc2[nH]ccc2n1,test_scaffolds
O=C(NCC(=O)N1CCCC1)c1cccc2ccoc12,test_scaffolds
O=C(CNC(=O)c1cccc2ccoc12)NCc1cccnc1,test_scaffolds
O=C(CCNC(=O)c1cccc2ccoc12)NC1CC1,test_scaffolds
O=C(NC1CC1)C1CCCN1C(=O)c1cccc2ccoc12,test_scaffolds
O=C(Nc1cccnc1)C1CCCN1C(=O)c1cccc2ccoc12,test_scaffolds
CC(C)C(NC(=O)c1cccc2ccoc12)C(=O)N1CCCC1,test_scaffolds
CC(C)CNC(=O)c1ccc(NC(=O)c2cccc3ccoc23)cc1,test_scaffolds
O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cccc2ccoc12,test_scaffolds
CC(C)NC(=O)c1cccc(NC(=O)c2cccc3ccoc23)c1,test_scaffolds
CC(C)CNC(=O)c1cccc(NC(=O)c2cccc3ccoc23)c1,test_scaffolds
O=C(Nc1ccccc1)C1CCN(C(=O)c2cccc3ccoc23)CC1,test_scaffolds
CC(C)NC(=O)Cc1ccc(NC(=O)c2cccc3ccoc23)cc1,test_scaffolds
O=C(NC(Cc1ccccc1)C(=O)NC1CC1)c1cccc2ccoc12,test_scaffolds
Cc1cnc(C(=O)NCCNC(=O)c2cccc3ccoc23)cn1,test_scaffolds
O=C(NCCNC(=O)C1CCC1)c1cccc2ccoc12,test_scaffolds
CCC(=O)NC1CCCN(C(=O)NC2CC2c2cccc(Cl)c2)C1,test_scaffolds
CC(C)(C(=O)OCCCn1nc2ccccn2c1=O)c1cccs1,test_scaffolds
COc1c(C(=O)OCCCn2nc3ccccn3c2=O)c(C)nn1C,test_scaffolds
Cc1ccc(CC(=O)OCCCn2nc3ccccn3c2=O)s1,test_scaffolds
CNC(=O)C1CCCN(C(=O)NC2CC2c2cccc(Cl)c2)C1,test_scaffolds
CC(=O)N(C)C1CCN(C(=O)NC2CC2c2cccc(Cl)c2)CC1,test_scaffolds
Cc1cccc(C(C)OC(=O)C(C)Sc2nnnn2C2CC2)c1,test_scaffolds
CC(c1ccc(F)cc1)N(C)C(=O)NC(CCCO)c1ccccc1,test_scaffolds
CC(c1cccc(O)c1)N(C)C(=O)NC(CCCO)c1ccccc1,test_scaffolds
O=C(NC(CCCO)c1ccccc1)N1CCCC1C1CCCC1,test_scaffolds
O=S(=O)(Cc1ccon1)c1nc(-c2ccccc2)cs1,test_scaffolds
COc1cc(C#N)ccc1OCCS(=O)(=O)c1nccn1C,test_scaffolds
CCCn1c(S(=O)(=O)CCCc2ccc(Cl)cc2)n[nH]c1=O,test_scaffolds
O=S(=O)(CCCc1ccc(Cl)cc1)c1ccc(O)cc1,test_scaffolds
COC(=O)NCCOC(=O)c1csc(-c2ccc(C)o2)n1,test_scaffolds
COC(=O)NCCOC(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
COC(=O)NCCOC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
COC(=O)NCCOC(=O)c1ccc2ccccc2n1,test_scaffolds
N#Cc1c(F)cccc1NC(=O)c1cccc2c1OCCO2,test_scaffolds
COC(=O)NCCOC(=O)c1ccc(-c2ccccc2F)s1,test_scaffolds
COC(=O)NCCOC(=O)c1occc1-c1ccccc1,test_scaffolds
COC(=O)NCCOC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
COC(=O)NCCOC(=O)c1csc(-c2ccco2)n1,test_scaffolds
COC(=O)NCCOC(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
COC(=O)NCCOC(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
COC(=O)NCCOC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
O=C(c1ccccc1)N1CCCN(C(=O)c2cccc3ccoc23)CC1,test_scaffolds
Cc1ccc(CNC(=O)c2cccc3ccoc23)o1,test_scaffolds
COc1ccccc1NC(=O)c1cccc2ccoc12,test_scaffolds
O=C(Nc1cccc(F)c1)c1cccc2ccoc12,test_scaffolds
O=C(Nc1ccc(F)cc1)c1cccc2ccoc12,test_scaffolds
O=C(Nc1cccc2cccnc12)c1cccc2ccoc12,test_scaffolds
O=C(Nc1cccc2cnccc12)c1cccc2ccoc12,test_scaffolds
COc1ccc(NC(=O)c2cccc3ccoc23)cc1OC,test_scaffolds
CC(=O)Nc1cc(S(=O)(=O)N=c2[nH]c(C)cs2)ccc1F,test_scaffolds
CN(C(=O)c1cccc2ccoc12)c1ccccc1,test_scaffolds
CC(=O)Nc1cc(S(=O)(=O)N=c2[nH]cc(C)s2)ccc1C,test_scaffolds
O=C(NCC(=O)N1CCc2ccccc21)c1cnn2c1OCCC2,test_scaffolds
O=C(CNC(=O)c1cnn2c1OCCC2)Nc1ccc2c(c1)CCC2,test_scaffolds
O=C(NCCC(=O)N1CCCCC1)c1cnn2c1OCCC2,test_scaffolds
CC(C)CNC(=O)c1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
CC(C)NC(=O)c1cccc(NC(=O)c2cnn3c2OCCC3)c1,test_scaffolds
CC(C)CNC(=O)c1cccc(NC(=O)c2cnn3c2OCCC3)c1,test_scaffolds
CC(C)NC(=O)Cc1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
O=C(NC1CCN(C(=O)c2cnn3c2OCCC3)C1)c1cccs1,test_scaffolds
O=C(NCCOc1ccccc1)c1cnn2c1OCCC2,test_scaffolds
O=C(NCCOc1ccccc1Cl)c1cnn2c1OCCC2,test_scaffolds
O=C(NCCCOc1ccc2c(c1)OCO2)c1cnn2c1OCCC2,test_scaffolds
O=C(NCCc1cccc(-c2ccccc2)c1)c1cnn2c1OCCC2,test_scaffolds
O=C(NCCc1ccccc1-c1ccccc1)c1cnn2c1OCCC2,test_scaffolds
COc1ccccc1NC(=O)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1cccc(Cl)c1)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1cccc(F)c1)c1cnn2c1OCCC2,test_scaffolds
Cc1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
Cc1cccc(NC(=O)c2cnn3c2OCCC3)c1,test_scaffolds
Cc1ccccc1NC(=O)c1cnn2c1OCCC2,test_scaffolds
CC(C)c1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
CC(C)c1cccc(NC(=O)c2cnn3c2OCCC3)c1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1cnn2c1OCCC2,test_scaffolds
COc1ccc(NC(=O)c2cnn3c2OCCC3)cc1OC,test_scaffolds
CN(C(=O)c1cnn2c1OCCC2)c1ccccc1,test_scaffolds
c1cc(Oc2cnccn2)cc(-c2nc(-c3ccsc3)no2)c1,test_scaffolds
Cc1cc(C)n2ncc(-c3noc(-c4ccc(Cl)cn4)n3)c2n1,test_scaffolds
O=C(CNC(=O)c1n[nH]c2c(Cl)cccc12)NCc1ccccc1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1n[nH]c2c(Cl)cccc12,test_scaffolds
O=C(CNC(=O)c1n[nH]c2cc(Cl)ccc12)NCc1ccccc1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1n[nH]c2ccc(Cl)cc12,test_scaffolds
O=C(CCNC(=O)c1nc2c(F)cccc2s1)Nc1cccnc1,test_scaffolds
CC(C)C(NC(=O)c1nc2c(F)cccc2s1)C(=O)NC1CC1,test_scaffolds
O=C(NCCNC(=O)c1nc2c(F)cccc2s1)c1cccs1,test_scaffolds
O=C(NCCc1ccccc1)c1nc2c(F)cccc2s1,test_scaffolds
O=C(NCCc1ccc(F)cc1)c1nc2c(F)cccc2s1,test_scaffolds
O=C(NCCCN1CCCC1=O)c1nc2c(F)cccc2s1,test_scaffolds
COc1ccc(CCNC(=O)c2nc3c(F)cccc3s2)cc1,test_scaffolds
Cc1c(C(=O)NCc2ccccn2)nc2c(Cl)cccn12,test_scaffolds
Cc1c(C(=O)NCc2ccncc2)nc2c(Cl)cccn12,test_scaffolds
Cc1c(C(=O)Nc2cccnc2)nc2c(Cl)cccn12,test_scaffolds
COc1ccc(NC(=O)c2nc3c(Cl)cccn3c2C)cn1,test_scaffolds
CCN(Cc1ccncc1)C(=O)c1nc2c(Cl)cccn2c1C,test_scaffolds
Cc1c(C(=O)NCc2ccccn2)nc2cc(Cl)ccn12,test_scaffolds
Cc1c(C(=O)NCc2ccncc2)nc2cc(Cl)ccn12,test_scaffolds
Cc1c(C(=O)Nc2cccnc2)nc2cc(Cl)ccn12,test_scaffolds
COc1ccc(NC(=O)c2nc3cc(Cl)ccn3c2C)cn1,test_scaffolds
CCN(Cc1ccncc1)C(=O)c1nc2cc(Cl)ccn2c1C,test_scaffolds
Cc1c(C(=O)NCc2ccccn2)nc2ccc(Cl)cn12,test_scaffolds
Cc1c(C(=O)NCc2ccncc2)nc2ccc(Cl)cn12,test_scaffolds
COc1ccc(NC(=O)c2nc3ccc(Cl)cn3c2C)cn1,test_scaffolds
CCN(Cc1ccncc1)C(=O)c1nc2ccc(Cl)cn2c1C,test_scaffolds
O=C(Nc1nc(-c2ccccc2)ns1)c1cc(=O)[nH]c2ccccc12,test_scaffolds
Cc1cccc(C)c1NC(=O)c1cc(-c2ccccc2F)on1,test_scaffolds
O=C(Cc1n[nH]c2cc(Cl)ccc12)NCc1cccnc1,test_scaffolds
O=C(CNC(=O)Cc1n[nH]c2c(Cl)cccc12)NCc1ccco1,test_scaffolds
O=C(Cc1n[nH]c2c(Cl)cccc12)Nc1cccnc1,test_scaffolds
CC(C)CNC(=O)CCNC(=O)c1ccc(N2CCCOC2=O)cc1,test_scaffolds
O=C(CCNC(=O)c1ccc(N2CCCOC2=O)cc1)NC1CC1,test_scaffolds
CC(C)NC(=O)CCCNC(=O)c1ccc(N2CCCOC2=O)cc1,test_scaffolds
CCCNC(=O)c1ccc(N2CCCOC2=O)cc1,test_scaffolds
CC(C)CNC(=O)c1ccc(N2CCCOC2=O)cc1,test_scaffolds
COCCNC(=O)c1ccc(N2CCCOC2=O)cc1,test_scaffolds
CC(C)CCNC(=O)c1ccc(N2CCCOC2=O)cc1,test_scaffolds
O=C(NCCCN1CCCC1=O)c1ccc(N2CCCOC2=O)cc1,test_scaffolds
O=C(Nc1cccc2cccnc12)c1ccc(N2CCCOC2=O)cc1,test_scaffolds
O=C(Nc1cccc2cnccc12)c1ccc(N2CCCOC2=O)cc1,test_scaffolds
CCN(CC)C(=O)c1ccc(N2CCCOC2=O)cc1,test_scaffolds
CC(C)N(C(=O)c1ccc(N2CCCOC2=O)cc1)C(C)C,test_scaffolds
COc1ccccc1NC(=O)CNC(=O)c1ccnc2ncccc12,test_scaffolds
O=C(CNC(=O)c1ccnc2ncccc12)Nc1ccc(F)cc1,test_scaffolds
O=C(CNC(=O)c1ccnc2ncccc12)Nc1cccc(Cl)c1,test_scaffolds
O=C(CCNC(=O)c1ccnc2ncccc12)Nc1nccs1,test_scaffolds
CC(C)C(NC(=O)c1ccnc2ncccc12)C(=O)Nc1ccccc1,test_scaffolds
O=C(c1ccnc2ncccc12)N1CCC(COc2ccccc2)CC1,test_scaffolds
O=C(NC1CCCCC1)c1ccnc2ncccc12,test_scaffolds
CN(C(=O)c1ccnc2ncccc12)C1CCCCC1,test_scaffolds
CC(C)(NC(=O)c1cccc(Cl)c1)c1noc(Cn2cnnn2)n1,test_scaffolds
O=C(c1ccc2[nH]ccc2c1)N1CCn2c(nnc2C(F)(F)F)C1,test_scaffolds
O=C(c1ccc2[nH]cnc2c1)N1CCn2c(nnc2C(F)(F)F)C1,test_scaffolds
CC(=O)Nc1ccc(NCc2ccc(CO)o2)cc1,test_scaffolds
COc1cc(Cl)c(C)cc1NCc1ccc(CO)o1,test_scaffolds
CC(=O)Nc1cccc(NCc2ccc(CO)o2)c1,test_scaffolds
CCCOc1ccccc1NCc1ccc(CO)o1,test_scaffolds
OCc1ccc(CNc2cccc(OC(F)F)c2)o1,test_scaffolds
CN(C)C(=O)Cc1ccc(NCc2ccc(CO)o2)cc1,test_scaffolds
COCCCSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CC(=O)c1ccc(NC(=O)NC2CCC(=O)N(C)C2)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)NC2CCC(=O)N(C)C2)c1,test_scaffolds
CCc1ccccc1CNC(=O)Cc1cccc(O)c1,test_scaffolds
CS(=O)(=O)c1cccc(OCCSc2ccc(F)cc2)c1,test_scaffolds
Cc1ccc(SC(C)C(=O)C(C#N)c2nc3ccccc3[nH]2)nc1,test_scaffolds
Cc1ccc(CNC(=O)c2cc(-c3ccccn3)nc3ncccc23)o1,test_scaffolds
CS(=O)(=O)c1cccc(OCCSc2ccccc2)c1,test_scaffolds
CS(=O)(=O)c1cccc(OCCOc2ccc(F)cc2Cl)c1,test_scaffolds
O=C(CCNC(=O)c1cnc2cccnn2c1=O)Nc1cccnc1,test_scaffolds
O=C(NC1CC1)c1ccccc1NC(=O)c1cnc2cccnn2c1=O,test_scaffolds
Cc1ccc(SCc2cn3c(C)cccc3n2)nc1,test_scaffolds
CCCc1nc(CSc2cc(C#N)ccn2)cs1,test_scaffolds
O=C(CCNC(=O)c1cnc2c(c1)NC(=O)CO2)NCc1ccco1,test_scaffolds
O=C1COc2ncc(C(=O)NCCC(=O)N3CCCC3)cc2N1,test_scaffolds
N#Cc1ccnc(SCCCc2nc(-c3cccs3)no2)c1,test_scaffolds
CS(=O)(=O)c1cccc(OCCSc2nncs2)c1,test_scaffolds
O=C(NCC(=O)N1CCCc2ccccc21)c1cc2cn[nH]c2cn1,test_scaffolds
CC(C)OCc1cccc(CNC(=O)c2cc3cn[nH]c3cn2)c1,test_scaffolds
O=C(NCCc1ccncc1)c1cc2cn[nH]c2cn1,test_scaffolds
COc1ccccc1NC(=O)c1cc2cn[nH]c2cn1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1cc2cn[nH]c2cn1,test_scaffolds
COc1cccc(CNC(=O)c2cc3cn[nH]c3cn2)c1,test_scaffolds
O=C(NCc1cccc(Cl)c1)c1cc2cn[nH]c2cn1,test_scaffolds
COc1ccc(OC)c(CNC(=O)c2cc3cn[nH]c3cn2)c1,test_scaffolds
O=C(NCc1ccc(C(F)(F)F)cc1)c1cc2cn[nH]c2cn1,test_scaffolds
O=C(NCc1cccc(C(F)(F)F)c1)c1cc2cn[nH]c2cn1,test_scaffolds
O=C(NCc1cccc(OC(F)(F)F)c1)c1cc2cn[nH]c2cn1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1cc2cn[nH]c2cn1,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1cc2cn[nH]c2cn1,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)c1cc2cn[nH]c2cn1,test_scaffolds
CC(C)(C)N(Cc1ccccc1)C(=O)c1cc2cn[nH]c2cn1,test_scaffolds
CC(C)C(NC(=O)c1cc2sccn2c1)C(=O)NC1CCCC1,test_scaffolds
Cc1cccc2nc(CSc3cc(C#N)ccn3)cn12,test_scaffolds
O=C(NCCCNC(=O)c1cc2sccn2c1)c1ccccc1,test_scaffolds
O=C(Nc1cccc(OCc2cccnc2)c1)c1cc2sccn2c1,test_scaffolds
O=C(NCCCOc1cccc(Cl)c1)c1cc2sccn2c1,test_scaffolds
Cc1cccc(C)c1Cn1nnc2ccccc2c1=O,test_scaffolds
O=C(c1cc2sccn2c1)N1CCc2ccccc21,test_scaffolds
O=C(Nc1ccc2[nH]ncc2c1)c1cc2sccn2c1,test_scaffolds
CCCCn1cnc2nc(SC)sc2c1=O,test_scaffolds
Cc1ccc(C)c(OCCCn2cnc3c(cnn3C)c2=O)c1,test_scaffolds
Cn1ncc2c(=O)n(CCCOc3ccc(C(C)(C)C)cc3)cnc21,test_scaffolds
Cc1cccc(C)c1Cn1cnc2c(cnn2C)c1=O,test_scaffolds
Cc1cccc(C)c1OCCCn1cnc2c(cnn2C)c1=O,test_scaffolds
Cc1cc(C)cc(OCCCn2cnc3c(cnn3C)c2=O)c1,test_scaffolds
CS(=O)(=O)c1cccc(OCCSc2ccc(F)c(F)c2)c1,test_scaffolds
Cc1ccc(CNC(=O)c2nccc3c2ncn3-c2ccccc2)o1,test_scaffolds
O=C(c1nccc2c1ncn2-c1ccccc1)N1CCCC1,test_scaffolds
Cc1nn2cc(C(=O)NCC(=O)NC3CCCCC3)nc2s1,test_scaffolds
Cc1nn2cc(C(=O)NCC(=O)N3CCCC3)nc2s1,test_scaffolds
Cc1nn2cc(C(=O)N3CCCC3C(=O)NC(C)C)nc2s1,test_scaffolds
Cc1nn2cc(C(=O)N3CCCC3C(=O)NCC(C)C)nc2s1,test_scaffolds
Cc1nn2cc(C(=O)N3CCCC3C(=O)N3CCCCC3)nc2s1,test_scaffolds
Cc1nn2cc(C(=O)NC(C(=O)N3CCCC3)C(C)C)nc2s1,test_scaffolds
CS(=O)(=O)c1cccc(OCCOc2ccc(F)c(F)c2)c1,test_scaffolds
Cc1nn2cc(C(=O)NC(CC(C)C)C(=O)N3CCCC3)nc2s1,test_scaffolds
Cc1nn2cc(C(=O)NCCNC(=O)Cc3ccsc3)nc2s1,test_scaffolds
Cc1nn2cc(C(=O)NCCNC(=O)c3cccs3)nc2s1,test_scaffolds
Cc1nn2cc(C(=O)N3CCC(NC(=O)CC(C)(C)C)C3)nc2s1,test_scaffolds
Cc1nn2cc(C(=O)NCCN3CCOCC3)nc2s1,test_scaffolds
COc1ccc(CCNC(=O)c2cn3nc(C)sc3n2)cc1,test_scaffolds
Cc1nn2cc(C(=O)NCCc3ccc(Cl)cc3)nc2s1,test_scaffolds
Cc1nn2cc(C(=O)NCc3ccccn3)nc2s1,test_scaffolds
O=C(c1cncc(C(=O)N2CCCC2)c1)N1CCCC1,test_scaffolds
O=C(CNC(=O)c1cccc2nscc12)NCc1cccs1,test_scaffolds
O=C(CCNC(=O)c1cccc2nscc12)Nc1nccs1,test_scaffolds
O=C(NC1(C(=O)N2CCCC2)CCCC1)c1cccc2nscc12,test_scaffolds
O=C(Cc1cccs1)NCCNC(=O)c1cccc2nscc12,test_scaffolds
O=C(CNC(=O)c1cc2cccnn2n1)NCc1ccc(F)cc1,test_scaffolds
O=C(NCC(=O)N1CCc2ccccc21)c1cc2cccnn2n1,test_scaffolds
CN(Cc1ccccc1)C(=O)CNC(=O)c1cc2cccnn2n1,test_scaffolds
COc1cccc(CNC(=O)CNC(=O)c2cc3cccnn3n2)c1,test_scaffolds
O=C(CCNC(=O)c1cc2cccnn2n1)NCc1cccc(F)c1,test_scaffolds
CC(C)CNC(=O)C1CCCN1C(=O)c1cc2cccnn2n1,test_scaffolds
Cc1cc(C)n2nc(CC(=O)OCCc3ccccc3)nc2n1,test_scaffolds
O=C(NC1CC1)c1ccc(NC(=O)c2cc3cccnn3n2)cc1,test_scaffolds
O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1cc2cccnn2n1,test_scaffolds
O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1cc2cccnn2n1,test_scaffolds
Cc1cc(C)n2nc(CC(=O)OC3CCCC3)nc2n1,test_scaffolds
O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cc2cccnn2n1,test_scaffolds
O=C(Cc1ccccc1NC(=O)c1cc2cccnn2n1)NC1CC1,test_scaffolds
O=C(NC1CCCC1)C1CCCN(C(=O)c2cc3cccnn3n2)C1,test_scaffolds
CC(C)C(=O)NC1CCN(C(=O)c2cc3cccnn3n2)C1,test_scaffolds
O=C(c1cc2cccnn2n1)N1CCCN(C(=O)C2CCC2)CC1,test_scaffolds
O=C(Nc1ccc(OCC2CC2)cc1)c1cc2cccnn2n1,test_scaffolds
O=C(NCCc1ccccc1)c1cc2cccnn2n1,test_scaffolds
O=C(NCCc1ccc(F)cc1)c1cc2cccnn2n1,test_scaffolds
COc1ccc(CCNC(=O)c2cc3cccnn3n2)cc1,test_scaffolds
O=C(NCCc1ccc(Cl)cc1)c1cc2cccnn2n1,test_scaffolds
COc1ccc(CCNC(=O)c2cc3cccnn3n2)cc1OC,test_scaffolds
O=C(CNC(=O)c1ccn2ccsc12)NCc1ccc(F)cc1,test_scaffolds
O=C(NCC(=O)N1CCc2ccccc21)c1ccn2ccsc12,test_scaffolds
CN(Cc1ccccc1)C(=O)CNC(=O)c1ccn2ccsc12,test_scaffolds
COc1cccc(CNC(=O)CNC(=O)c2ccn3ccsc23)c1,test_scaffolds
O=C(CCNC(=O)c1ccn2ccsc12)NC1CCCCC1,test_scaffolds
O=C(c1ccn2ccsc12)N1CCCC(C(=O)N2CCCC2)C1,test_scaffolds
O=C(CC1CCCCC1)NCCNC(=O)c1ccn2ccsc12,test_scaffolds
O=C(c1ccccc1)N1CCN(C(=O)c2ccn3ccsc23)CC1,test_scaffolds
O=C(NC1CCN(C(=O)c2ccn3ccsc23)C1)c1ccccc1,test_scaffolds
O=C(NCc1cccs1)c1c2ccccc2n2ccsc12,test_scaffolds
O=C(NCCC(=O)N1CCCCC1)c1ccnc2cccnc12,test_scaffolds
O=C(CCNC(=O)c1ccnc2cccnc12)NCC1CCCCC1,test_scaffolds
O=C(Cc1cccc(NC(=O)c2ccnc3cccnc23)c1)NC1CC1,test_scaffolds
O=C(NCc1ccc(COCC2CC2)cc1)c1ccnc2cccnc12,test_scaffolds
O=C(CNC(=O)c1cc2ccncc2cn1)Nc1ccc(F)cc1,test_scaffolds
CC(C)CNC(=O)CCNC(=O)c1cc2ccncc2cn1,test_scaffolds
CC(C)NC(=O)CCCNC(=O)c1cc2ccncc2cn1,test_scaffolds
CC(C)NC(=O)C(NC(=O)c1cc2ccncc2cn1)C(C)C,test_scaffolds
CC(C)CNC(=O)C(NC(=O)c1cc2ccncc2cn1)C(C)C,test_scaffolds
CC(C)C(NC(=O)c1cc2ccncc2cn1)C(=O)Nc1ccccc1,test_scaffolds
CC(C)CNC(=O)C(CC(C)C)NC(=O)c1cc2ccncc2cn1,test_scaffolds
CC(C)C(=O)NCCNC(=O)c1cc2ccncc2cn1,test_scaffolds
CC(C)(C)C(=O)NCCNC(=O)c1cc2ccncc2cn1,test_scaffolds
CC(C)CC(=O)NCCNC(=O)c1cc2ccncc2cn1,test_scaffolds
O=C(c1cc2ccncc2cn1)N1CCN(C(=O)C2CCC2)CC1,test_scaffolds
O=C(CNC(=O)c1cc2cnsc2s1)NCc1ccccc1,test_scaffolds
O=C(CNC(=O)c1cc2cnsc2s1)NCc1ccc(F)cc1,test_scaffolds
CN(Cc1ccccc1)C(=O)CNC(=O)c1cc2cnsc2s1,test_scaffolds
COc1ccc(CCNC(=O)c2cc3cnsc3s2)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1cc2cnsc2s1,test_scaffolds
CC(C)C(NC(=O)c1cnn2ncccc12)C(=O)NC1CCCC1,test_scaffolds
O=C(NC1CC1)c1ccc(NC(=O)c2cnn3ncccc23)cc1,test_scaffolds
O=C(Cc1ccc(CNC(=O)c2cnn3ncccc23)cc1)NC1CC1,test_scaffolds
CC(C)CC(NC(=O)c1cnn2ncccc12)C(=O)N1CCCC1,test_scaffolds
O=C(NC1CCCC1)C1CCCN(C(=O)c2cnn3ncccc23)C1,test_scaffolds
O=C(NC1(C(=O)Nc2ccccc2)CCCC1)c1cnn2ncccc12,test_scaffolds
O=C(NC1CCN(C(=O)c2ccco2)CC1)c1cnn2ncccc12,test_scaffolds
O=C(NCCCOc1ccc(F)cc1)c1cnn2ncccc12,test_scaffolds
COc1cccc(OCCCNC(=O)c2cnn3ncccc23)c1,test_scaffolds
O=C(NCCCOc1cccc(Cl)c1)c1cnn2ncccc12,test_scaffolds
O=C(NCc1ccncc1)c1cnn2ncccc12,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1cnn2ncccc12,test_scaffolds
CN(C(=O)c1cnn2ncccc12)C1CCCCC1,test_scaffolds
CCN(Cc1ccncc1)C(=O)c1cnn2ncccc12,test_scaffolds
O=C(CCNC(=O)c1cc2ccoc2cn1)NCC1CCCCC1,test_scaffolds
O=C(NCCC(=O)N1CCc2ccccc21)c1cc2ccoc2cn1,test_scaffolds
CC(C)C(NC(=O)c1cc2ccoc2cn1)C(=O)N1CCCCC1,test_scaffolds
CC(C)C(NC(=O)c1cc2ccoc2cn1)C(=O)N1CCOCC1,test_scaffolds
O=C(CCc1ccc(NC(=O)c2cc3ccoc3cn2)cc1)NC1CC1,test_scaffolds
O=C(Cc1cccc(CNC(=O)c2cc3ccoc3cn2)c1)NC1CC1,test_scaffolds
O=C(NCCNC(=O)c1cc2ccoc2cn1)Nc1ccccc1,test_scaffolds
O=C(NC1CCN(C(=O)c2cc3ccoc3cn2)C1)c1ccco1,test_scaffolds
O=C(NC1CCN(C(=O)c2ccco2)CC1)c1cc2ccoc2cn1,test_scaffolds
COC1CCCC(OC(=O)C(OC)c2ccccc2)C1,test_scaffolds
COC1CCCC(OC(=O)C2CCN(C(=O)N3CCCC3)CC2)C1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2c(F)cccc2F)c1,test_scaffolds
Cc1cc(=O)oc2cc(OC(=O)COCC3CC3)ccc12,test_scaffolds
COC(C(=O)OCCc1scnc1C)c1ccccc1,test_scaffolds
O=C(OCCCc1cccnc1)c1sccc1Br,test_scaffolds
COC(=O)C(NC(=O)C1CCCN(C(=O)C2CC2)C1)C(C)C,test_scaffolds
CN(C)C(=O)N1CCC(C(=O)Oc2ccc3ccc(=O)oc3c2)CC1,test_scaffolds
O=C(COCC1CC1)Oc1ccc2ccc(=O)oc2c1,test_scaffolds
COCCCC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Oc2ccc(-n3cnnn3)cc2)c1,test_scaffolds
O=C(NCc1cccnc1)c1cc2ccoc2cn1,test_scaffolds
O=C(c1cc2ccoc2cn1)N1CCc2ccccc2C1,test_scaffolds
CC(C)C(NC(=O)c1nc[nH]c1-c1cccnc1)C(=O)N1CCCC1,test_scaffolds
O=C(NCc1ccc(F)cc1F)c1nc[nH]c1-c1cccnc1,test_scaffolds
O=C(NCc1ccc(F)cc1Cl)c1nc[nH]c1-c1cccnc1,test_scaffolds
O=C(NCc1ccc(C(F)(F)F)cc1)c1nc[nH]c1-c1cccnc1,test_scaffolds
O=C(NCc1ccc(Cl)cc1Cl)c1nc[nH]c1-c1cccnc1,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)c1nc[nH]c1-c1cccnc1,test_scaffolds
O=C1Cc2cccc(C(=O)NCC3CCCCC3)c2N1,test_scaffolds
O=C1Cc2cccc(C(=O)Nc3ccc4c(c3)OCCO4)c2N1,test_scaffolds
Cc1ccn2ncc(C(=O)NCC(=O)N3CCOCC3)c2c1,test_scaffolds
Cc1ccn2ncc(C(=O)NCCCC(=O)Nc3ccccc3)c2c1,test_scaffolds
Cc1ccn2ncc(C(=O)NC(C(=O)N3CCOCC3)C(C)C)c2c1,test_scaffolds
Cc1ccn2ncc(C(=O)NCCNC(=O)CC3CCCCC3)c2c1,test_scaffolds
Cc1ccn2ncc(C(=O)NCc3ccc(-c4cccnc4)cc3)c2c1,test_scaffolds
Cc1ccn2ncc(C(=O)NCCc3nc4ccccc4n3C)c2c1,test_scaffolds
Cc1ccn2ncc(C(=O)NCc3cccnc3)c2c1,test_scaffolds
Cc1ccn2ncc(C(=O)Nc3ccc4c(c3)OCO4)c2c1,test_scaffolds
Cc1nn2ccccc2c1C(=O)NCC(=O)N1CCOCC1,test_scaffolds
Cc1nn2ccccc2c1C(=O)NCCC(=O)N1CCc2ccccc21,test_scaffolds
CC(Sc1nnnn1C1CCCC1)C(=O)OC(C)(C)C,test_scaffolds
Cc1nn2ccccc2c1C(=O)NCCC(=O)Nc1cccnc1,test_scaffolds
Cc1nn2ccccc2c1C(=O)NCCCC(=O)Nc1ccccc1,test_scaffolds
Cc1nn2ccccc2c1C(=O)N1CCCC1C(=O)N1CCCC1,test_scaffolds
Cc1nn2ccccc2c1C(=O)NC(C(=O)N1CCOCC1)C(C)C,test_scaffolds
Cc1nn2ccccc2c1C(=O)NCCNC(=O)CC1CCCCC1,test_scaffolds
Cc1nn2ccccc2c1C(=O)NCc1cccnc1,test_scaffolds
CC(C)c1nn2ccccc2c1C(=O)NCc1cccnc1,test_scaffolds
O=C(Nc1ccccc1)C1CCCN1C(=O)c1cccn2cncc12,test_scaffolds
COc1cccc(SCCOc2cccc(S(C)(=O)=O)c2)c1,test_scaffolds
O=C(Nc1ccccc1OCC1CC1)c1cccn2cncc12,test_scaffolds
O=C(CCNC(=O)c1ccc2cncn2c1)Nc1nccs1,test_scaffolds
CC(C)C(NC(=O)c1ccc2cncn2c1)C(=O)NC1CCCC1,test_scaffolds
O=C(Cc1ccc(NC(=O)c2ccc3cncn3c2)cc1)NC1CC1,test_scaffolds
COc1cccc(CNC(=O)CNC(=O)c2ccn3cncc3c2)c1,test_scaffolds
O=C(NCCCC(=O)N1CCc2ccccc21)c1ccn2cncc2c1,test_scaffolds
O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccn2cncc2c1,test_scaffolds
O=C(NCCC(=O)N1CCc2ccccc2C1)c1cccc2ccnn12,test_scaffolds
O=C(NC1CCCC1)C1CCCN(C(=O)c2cccc3ccnn23)C1,test_scaffolds
O=C(Nc1ccc(OCC2CC2)cc1)c1cccc2ccnn12,test_scaffolds
COc1ccc2[nH]c(C(=O)N3CCC(NC(=O)C4CCC4)C3)cc2n1,test_scaffolds
CC(NC(=O)NCCN1CCOCC1)C1CCCO1,test_scaffolds
Cc1cc(=O)[nH]c(-c2ccc(N3CCOc4ccccc4C3)nc2)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(N3CCOc4ccccc4C3)nn2)n1,test_scaffolds
O=C(NCC(=O)N1CCCCC1)c1cc2c(s1)S(=O)(=O)CC2,test_scaffolds
CC(C)c1ccc(NC(=O)CS(=O)(=O)c2ccccn2)cc1,test_scaffolds
CC(C)CC(NC(=O)c1cc2c(s1)SCC2)C(=O)NC1CC1,test_scaffolds
O=C(NCCNC(=O)c1cc2c(s1)SCC2)Nc1ccccc1,test_scaffolds
CC(C)C(=O)NC1CCN(C(=O)c2cc3c(s2)SCC3)C1,test_scaffolds
O=C(NCCNC(=O)c1cccnc1)NC1CCC(O)CC1,test_scaffolds
O=C(NCc1ccccc1)c1cc2c(s1)SCC2,test_scaffolds
O=C(NCc1ccc(F)cc1F)c1cc2c(s1)SCC2,test_scaffolds
COc1ccc(CNC(=O)c2cc3c(s2)SCC3)cc1OC,test_scaffolds
COc1ccc(OC)c(CNC(=O)c2cc3c(s2)SCC3)c1,test_scaffolds
CC(C)CNC(=O)CCNC(=O)c1csc2ncccc2c1=O,test_scaffolds
CC(C)NC(=O)CCCNC(=O)c1csc2ncccc2c1=O,test_scaffolds
CC(C)NC(=O)C(NC(=O)c1csc2ncccc2c1=O)C(C)C,test_scaffolds
CC(=O)NCCNC(=O)c1csc2ncccc2c1=O,test_scaffolds
CC(C)C(=O)NCCNC(=O)c1csc2ncccc2c1=O,test_scaffolds
CC(C)CC(=O)NCCNC(=O)c1csc2ncccc2c1=O,test_scaffolds
CC(C)(C)CC(=O)NCCNC(=O)c1csc2ncccc2c1=O,test_scaffolds
CC(C)(C)NC(=O)NCCNC(=O)c1csc2ncccc2c1=O,test_scaffolds
CS(=O)(=O)NCCNC(=O)c1csc2ncccc2c1=O,test_scaffolds
CS(=O)(=O)c1cccc(OCCSc2ccc(O)cc2)c1,test_scaffolds
CCC(Sc1nc(-c2cccnc2)n[nH]1)C(=O)c1ccccc1,test_scaffolds
Cc1ccccc1SCCOc1cccc(S(C)(=O)=O)c1,test_scaffolds
Cc1cccc(SCCOc2cccc(S(C)(=O)=O)c2)c1,test_scaffolds
O=C(CCNC(=O)c1cc2scnc2[nH]1)Nc1cccnc1,test_scaffolds
O=C(NC1CCCCC1)C1CCCN1C(=O)c1cc2scnc2[nH]1,test_scaffolds
O=C(CC1CCCCC1)NCCNC(=O)c1cc2scnc2[nH]1,test_scaffolds
O=C(NCC1CCN(C(=O)C2CCC2)CC1)c1cc2scnc2[nH]1,test_scaffolds
O=C(NCc1nc2ccccc2[nH]1)c1cc2scnc2[nH]1,test_scaffolds
O=C(c1cc2scnc2[nH]1)N1CCc2ccccc2C1,test_scaffolds
O=C(CNC(=O)c1cc2ncsc2[nH]1)NCc1ccccc1,test_scaffolds
O=C(CNC(=O)c1cc2ncsc2[nH]1)NCc1ccc(F)cc1,test_scaffolds
O=C(c1cc2ncsc2[nH]1)N1CCCC(C(=O)N2CCOCC2)C1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1cc2ncsc2[nH]1,test_scaffolds
CS(=O)(=O)c1cccc(OCCOc2cccc(F)c2F)c1,test_scaffolds
CC(C)CC(NC(=O)c1ccc2ncnn2c1)C(=O)NC1CCCC1,test_scaffolds
O=C(NCCNC(=O)c1ccc2ncnn2c1)Nc1ccccc1,test_scaffolds
O=C(NCc1cccc(OCC2CCC2)c1)c1ccc2ncnn2c1,test_scaffolds
O=C(NCCOc1ccc(Cl)cc1)c1ccc2ncnn2c1,test_scaffolds
CS(=O)(=O)c1cccc(OCCOc2ccc(C#N)c(F)c2)c1,test_scaffolds
O=C(NCCOc1ccc2c(c1)OCO2)c1ccc2ncnn2c1,test_scaffolds
O=C(NCCCOc1ccc2c(c1)OCO2)c1ccc2ncnn2c1,test_scaffolds
O=C(c1ccc2ncnn2c1)N1CCC(COc2ccccc2)CC1,test_scaffolds
O=C(NCc1ccccc1-c1cccnc1)c1ccc2ncnn2c1,test_scaffolds
O=C(Nc1ccccc1-c1ccccc1)c1ccc2ncnn2c1,test_scaffolds
O=C(CCNC(=O)c1ccc2sncc2c1)NC1CCCC1,test_scaffolds
O=C(CCCNC(=O)c1ccc2sncc2c1)Nc1ccccc1,test_scaffolds
CC(C)C(NC(=O)c1ccc2sncc2c1)C(=O)N1CCOCC1,test_scaffolds
O=C(NCCCN1CCCC1=O)c1ccc2sncc2c1,test_scaffolds
O=C(Nc1cnc2ccccc2c1)c1ccc2sncc2c1,test_scaffolds
O=C(c1ccc2sncc2c1)N1CCc2ccccc2C1,test_scaffolds
CC(C)C(NC(=O)c1cnc2ccoc2c1)C(=O)NC1CC1,test_scaffolds
O=C(NCC1CCC(C(=O)NC2CC2)CC1)c1cnc2ccoc2c1,test_scaffolds
O=C(NC1CC1)C1CCCN(C(=O)c2cnc3ccoc3c2)C1,test_scaffolds
O=C(NC1CCN(C(=O)c2cnc3ccoc3c2)C1)c1cccs1,test_scaffolds
CC(C)CC(=O)N1CCCN(C(=O)c2cnc3ccoc3c2)CC1,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cnc2ccoc2c1,test_scaffolds
O=C(NCc1ccccn1)c1cc(-c2ccco2)no1,test_scaffolds
O=C(NCC1CC1)c1c[nH]c(-c2n[nH]c3ncccc23)c1,test_scaffolds
O=C(C1CCCN1C(=O)c1ccc2cnsc2c1)N1CCCC1,test_scaffolds
Cc1ccccc1C1CC1C(=O)C(C#N)c1ccc(C(F)(F)F)cn1,test_scaffolds
O=C(Oc1ccc(OCc2ccncc2)cc1)C1CC=CC1,test_scaffolds
N#CC(C(=O)C1CC=CC1)c1ncc(C(F)(F)F)cc1Cl,test_scaffolds
CC(C)c1ccc(C2CC2C(=O)C(C#N)c2ccccn2)cc1,test_scaffolds
Cc1ccccc1C1CC1C(=O)C(C#N)c1ccccn1,test_scaffolds
O=C(OC(c1ccccc1)c1ccncc1)C1CC=CC1,test_scaffolds
CC(OC(=O)C1CC=CC1)c1cnc2ccccc2c1,test_scaffolds
Cc1ccccc1C1CC1C(=O)OC1C(=O)OCC1(C)C,test_scaffolds
O=C(Nc1ccnn1C1CCCCC1)c1cc[nH]n1,test_scaffolds
Cc1ncc(C(=O)OCC2CCN(CC(F)(F)F)CC2)s1,test_scaffolds
O=C(OCC1CCN(CC(F)(F)F)CC1)c1cc(C2CC2)[nH]n1,test_scaffolds
O=C(CNC(=O)c1cnc2snnc2c1)NCc1cccs1,test_scaffolds
CC(C)CNC(=O)C(NC(=O)c1cnc2snnc2c1)C(C)C,test_scaffolds
CC(C)C(NC(=O)c1cnc2snnc2c1)C(=O)NC1CC1,test_scaffolds
CC(C)CC(NC(=O)c1cnc2snnc2c1)C(=O)NC1CC1,test_scaffolds
CC(C)(C)CC(=O)NCCNC(=O)c1cnc2snnc2c1,test_scaffolds
O=C(NCc1ccccc1-c1cccnc1)c1cnc2snnc2c1,test_scaffolds
CC(C)CCNC(=O)c1cnc2snnc2c1,test_scaffolds
O=C(NCC1CCCCC1)c1cnc2snnc2c1,test_scaffolds
O=C(NCCc1ccncc1)c1cnc2snnc2c1,test_scaffolds
O=C(NCCCN1CCCC1=O)c1cnc2snnc2c1,test_scaffolds
Cn1cc(C(=O)NC2CCCCC2)c(=O)c2cccn21,test_scaffolds
O=C1CCc2ccc(C(=O)NCC3CCCCC3)nc2N1,test_scaffolds
O=C1CCc2ccc(C(=O)NCc3ccccn3)nc2N1,test_scaffolds
O=C1CCc2ccc(C(=O)Nc3ccc(F)cc3)nc2N1,test_scaffolds
CN(C(=O)c1ccc2c(n1)NC(=O)CC2)c1ccccc1,test_scaffolds
O=C(Cc1cn2c(nc1=O)SCC2)NCC1CCCCC1,test_scaffolds
O=C(Cc1cn2c(nc1=O)SCC2)Nc1nc2ccccc2s1,test_scaffolds
CC(C)C(NC(=O)c1nc2ccccn2n1)C(=O)N1CCOCC1,test_scaffolds
O=C(NCCCNC(=O)c1nc2ccccn2n1)Nc1ccccc1,test_scaffolds
COc1ccc(NC(=O)c2nc3ccccn3n2)cc1OC,test_scaffolds
Cc1nnn2c(C(=O)NC3(C(=O)NC4CC4)CCCCC3)cccc12,test_scaffolds
Cc1nn2ncc(C(=O)NCCC(=O)Nc3cccc(Cl)c3)c2[nH]1,test_scaffolds
Cc1nn2ncc(C(=O)NCc3ccc(C(=O)NC(C)C)cc3)c2[nH]1,test_scaffolds
Cc1nn2ncc(C(=O)NC(C(=O)NC(C)C)c3ccccc3)c2[nH]1,test_scaffolds
Cc1nn2ncc(C(=O)NCc3cccc(OCC4CCC4)c3)c2[nH]1,test_scaffolds
Cc1nn2ncc(C(=O)NCc3cccc(COC(C)C)c3)c2[nH]1,test_scaffolds
Cc1nn2ncc(C(=O)NCc3ccccc3)c2[nH]1,test_scaffolds
Cc1nn2ncc(C(=O)NCc3ccc(F)cc3)c2[nH]1,test_scaffolds
Cc1nn2ncc(C(=O)NCc3ccccc3F)c2[nH]1,test_scaffolds
COc1cccc(CNC(=O)c2cnn3nc(C)[nH]c23)c1,test_scaffolds
COc1ccc(CNC(=O)c2cnn3nc(C)[nH]c23)cc1,test_scaffolds
Cc1nn2ncc(C(=O)NCc3ccc(F)cc3F)c2[nH]1,test_scaffolds
Cc1nn2ncc(C(=O)NCc3c(F)cccc3Cl)c2[nH]1,test_scaffolds
Cc1nn2ncc(C(=O)NCc3ccc(C(C)(C)C)cc3)c2[nH]1,test_scaffolds
COc1ccc(CNC(=O)c2cnn3nc(C)[nH]c23)cc1OC,test_scaffolds
Cc1nn2ncc(C(=O)NCc3ccc(Cl)cc3Cl)c2[nH]1,test_scaffolds
Cc1nn2ncc(C(=O)NCc3cccc(OC(F)(F)F)c3)c2[nH]1,test_scaffolds
Cc1nn2ncc(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)c2[nH]1,test_scaffolds
Cc1nn2ncc(C(=O)N(C)Cc3ccccc3)c2[nH]1,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1cnn2nc(C)[nH]c12,test_scaffolds
O=C(NCc1cccnc1)c1cc2c(cn1)[nH]c1ncccc12,test_scaffolds
O=C(NCCc1ccncc1)c1cn(-c2ccccc2)c2ncccc12,test_scaffolds
O=C(c1cn(-c2ccccc2)c2ncccc12)N1CCCC1,test_scaffolds
O=C(NCCCC(=O)N1CCCC1)c1csc2c1CCCO2,test_scaffolds
O=C(NCCNC(=O)c1csc2c1CCCO2)Nc1ccccc1,test_scaffolds
O=C(c1csc2c1CCCO2)N1CCN(C(=O)C2CCC2)CC1,test_scaffolds
COc1ccccc1OCCNC(=O)c1csc2c1CCCO2,test_scaffolds
COc1ccc(NC(=O)c2cc3c(s2)C(=O)c2ccccc2-3)cn1,test_scaffolds
O=C(Nc1ccccc1OCC1CC1)c1cc2n(n1)CCS2,test_scaffolds
O=C(Nc1ccc2c(c1)CCC2)c1cc2n(n1)CCS2,test_scaffolds
O=C(Nc1cnc2ccccc2c1)c1cc2n(n1)CCS2,test_scaffolds
O=C(CCNC(=O)c1cnn2c1SCC2)NC1CCCCC1,test_scaffolds
CC(C)CNC(=O)C1CCCN1C(=O)c1cnn2c1SCC2,test_scaffolds
CC(C)CNC(=O)C(NC(=O)c1cnn2c1SCC2)C(C)C,test_scaffolds
CC(C)C(NC(=O)c1cnn2c1SCC2)C(=O)N1CCCCC1,test_scaffolds
CC(C)NC(=O)c1ccc(NC(=O)c2cnn3c2SCC3)cc1,test_scaffolds
CC(C)NC(=O)c1cccc(NC(=O)c2cnn3c2SCC3)c1,test_scaffolds
CC(C)CNC(=O)c1cccc(NC(=O)c2cnn3c2SCC3)c1,test_scaffolds
CC(C)NC(=O)Cc1ccc(NC(=O)c2cnn3c2SCC3)cc1,test_scaffolds
CC(C)(C)CC(=O)NCCNC(=O)c1cnn2c1SCC2,test_scaffolds
CC(C)C(=O)NC1CCN(C(=O)c2cnn3c2SCC3)C1,test_scaffolds
O=C(c1ccco1)N1CCCN(C(=O)c2cnn3c2SCC3)CC1,test_scaffolds
CC(C)Oc1ccc(NC(=O)c2cnn3c2SCC3)cc1,test_scaffolds
O=C(Nc1ccc(OCC2CC2)cc1)c1cnn2c1SCC2,test_scaffolds
CC(C)Oc1cccc(NC(=O)c2cnn3c2SCC3)c1,test_scaffolds
O=C(Nc1ccccc1OCC1CC1)c1cnn2c1SCC2,test_scaffolds
O=C(NCc1ccc(-c2ccsc2)cc1)c1cnn2c1SCC2,test_scaffolds
O=C(Nc1cccc(F)c1)c1cnn2c1SCC2,test_scaffolds
Cc1ccc(NC(=O)c2cnn3c2SCC3)cc1,test_scaffolds
Cc1cccc(NC(=O)c2cnn3c2SCC3)c1,test_scaffolds
CC(C)c1ccc(NC(=O)c2cnn3c2SCC3)cc1,test_scaffolds
CC(C)c1cccc(NC(=O)c2cnn3c2SCC3)c1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)c2cnn3c2SCC3)cc1,test_scaffolds
COc1ccc(NC(=O)c2cnn3c2SCC3)cc1OC,test_scaffolds
O=C(CCNC(=O)c1scc2c1OCO2)NCc1cccs1,test_scaffolds
O=C(Cc1ccc(NC(=O)c2scc3c2OCO3)cc1)NC1CC1,test_scaffolds
Cc1ccc(CNC(=O)c2scc3c2OCO3)o1,test_scaffolds
Cc1ccc(CNC(=O)c2ccc3c(c2)C(=O)c2cnccc2-3)o1,test_scaffolds
O=C(CCNC(=O)c1cc2cccnn2c1)NCc1ccccc1,test_scaffolds
O=C(CCNC(=O)c1cc2cccnn2c1)NCc1cccc(F)c1,test_scaffolds
O=C(NCc1ccccc1)C1CCCN1C(=O)c1cc2cccnn2c1,test_scaffolds
O=C(Nc1nccs1)C1CCCN1C(=O)c1cc2cccnn2c1,test_scaffolds
O=C(NC(C(=O)N1CCCC1)c1ccccc1)c1cc2cccnn2c1,test_scaffolds
O=C(Cc1ccccc1F)NCCNC(=O)c1cc2cccnn2c1,test_scaffolds
O=C(NCCCNC(=O)c1cc2cccnn2c1)c1ccccc1,test_scaffolds
O=C(NCCCNC(=O)c1cc2cccnn2c1)c1cccc(F)c1,test_scaffolds
O=C(c1cc2cccnn2c1)N1CCCN(C(=O)C2CCC2)CC1,test_scaffolds
O=C(NCCOc1cccc2cccnc12)c1cc2cccnn2c1,test_scaffolds
CC(C)OCc1cccc(CNC(=O)c2cc3cccnn3c2)c1,test_scaffolds
O=C(NCc1ccccc1)c1cc2cccnn2c1,test_scaffolds
O=C(NCc1cccs1)c1cc2cccnn2c1,test_scaffolds
O=C(NCc1cccc(F)c1)c1cc2cccnn2c1,test_scaffolds
COc1ccc(CNC(=O)c2cc3cccnn3c2)cc1,test_scaffolds
O=C(NCc1cccc(Cl)c1)c1cc2cccnn2c1,test_scaffolds
O=C(NCc1ccc(F)cc1F)c1cc2cccnn2c1,test_scaffolds
O=C(NCc1c(F)cccc1Cl)c1cc2cccnn2c1,test_scaffolds
COc1ccc(CNC(=O)c2cc3cccnn3c2)cc1OC,test_scaffolds
O=C(NCc1ccccc1C(F)(F)F)c1cc2cccnn2c1,test_scaffolds
O=C(NCc1ccc(C(F)(F)F)cc1)c1cc2cccnn2c1,test_scaffolds
O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2cccnn2c1,test_scaffolds
O=C(NCc1ccc(OC(F)(F)F)cc1)c1cc2cccnn2c1,test_scaffolds
O=C(NCc1cccc(OC(F)(F)F)c1)c1cc2cccnn2c1,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1cc2cccnn2c1,test_scaffolds
O=C(NCc1ccccc1COCC1CC1)c1cccn2nccc12,test_scaffolds
O=C(NCCCOc1cccc(Cl)c1)c1ccc2ccnn2c1,test_scaffolds
O=C(NCCc1ccccc1)c1ccc2ccnn2c1,test_scaffolds
O=C(NCCc1ccc(F)cc1)c1ccc2ccnn2c1,test_scaffolds
COc1ccc(CCNC(=O)c2ccc3ccnn3c2)cc1,test_scaffolds
COc1ccc(CCNC(=O)c2ccc3ccnn3c2)cc1OC,test_scaffolds
O=C(CN1C(=O)C2(CCOCC2)c2ccccc21)NC1CCCC1,test_scaffolds
Cc1ccc(CNC(=O)c2cnc3ccsc3c2)o1,test_scaffolds
O=C(NCCOc1ccccc1)c1cc2cnc3[nH]ccc3c2s1,test_scaffolds
O=C(NC1CCCC1)c1cc2cnc3[nH]ccc3c2s1,test_scaffolds
O=C(Cc1c2cccccc-2[nH]c1=O)NCCc1ccc(F)cc1,test_scaffolds
COc1ccc(CCNC(=O)Cc2c3cccccc-3[nH]c2=O)cc1,test_scaffolds
CN(C(=O)Cc1c2cccccc-2[nH]c1=O)C1CCCCC1,test_scaffolds
O=C(CCc1n[nH]c2ccccc2c1=O)Nc1ccc2[nH]ncc2c1,test_scaffolds
CC(C)NC(=O)C1CCN(c2nc3ccccc3cc2CO)CC1,test_scaffolds
CCS(=O)(=O)N(Cc1ccco1)c1ccc(C)cc1,test_scaffolds
CCOc1ccc(-c2noc(Cn3cc(Br)cn3)n2)cc1,test_scaffolds
COc1ccc(-c2noc(Cn3cc(Cl)cn3)n2)cc1OC,test_scaffolds
CC(C)CN1CCOC(COC(=O)C2CCOc3ccccc32)C1,test_scaffolds
CCOc1ccc(-c2noc(Cn3cc(Cl)cn3)n2)cc1,test_scaffolds
CC(C)CN1CCOC(COC(=O)c2ccnc(F)c2)C1,test_scaffolds
CSc1ccsc1C(=O)OCC1CN(CC(C)C)CCO1,test_scaffolds
Cc1nc(C(=O)OCCOCc2ccccc2)cs1,test_scaffolds
COc1cc(COC(=O)c2ccc(C(=O)N(C)C)nc2C)ccc1C,test_scaffolds
COc1cc(COC(=O)C(C)Sc2nncn2C)ccc1C,test_scaffolds
CCCn1nc(C(=O)OCc2ccc(C)c(OC)c2)ccc1=O,test_scaffolds
COc1cc(COC(=O)c2ccc(=O)n(C)n2)ccc1C,test_scaffolds
CCn1nc(C(=O)OCc2ccc(C)c(OC)c2)ccc1=O,test_scaffolds
COC(=O)C1CC1C(=O)OCc1ccc(C)c(OC)c1,test_scaffolds
COc1cc(COC(=O)Cn2c(=O)n(C)c3ccccc32)ccc1C,test_scaffolds
COc1cc(COC(=O)c2ccc(C)nc2)ccc1C,test_scaffolds
COc1cc(COC(=O)c2nc3nccc(C)n3n2)ccc1C,test_scaffolds
CCc1nc(C)c(C(C)OC(=O)C(C)NC(=O)c2ccoc2)s1,test_scaffolds
CN(CCN1CCOCC1)c1ccc(Cl)c(C#N)n1,test_scaffolds
CC(C)NC(=O)c1cccc(CNc2nc3ccccc3cc2CO)c1,test_scaffolds
CCc1nc(C)c(C(C)OC(=O)c2sc(C)nc2C)s1,test_scaffolds
Cc1ccn(-c2ccc(NCC(O)C3CCCCC3)nn2)n1,test_scaffolds
CCc1nc(C)c(C(C)OC(=O)CCc2c(C)nn(C)c2C)s1,test_scaffolds
CCc1nc(C)c(C(C)OC(=O)CC2OCCc3ccccc32)s1,test_scaffolds
CCc1nc(C)c(C(C)OC(=O)c2cccc3cn[nH]c23)s1,test_scaffolds
CCc1nc(C)c(C(C)OC(=O)CCC2CCCO2)s1,test_scaffolds
CCc1nc(C)c(C(C)OC(=O)CCc2cnn(C)c2)s1,test_scaffolds
CCc1nc(C)c(C(C)OC(=O)c2ccc3c(c2)nnn3C)s1,test_scaffolds
Cc1ccc(OC(=O)CCC(=O)Nc2nccs2)c(Cl)c1,test_scaffolds
Cc1ccc(OC(=O)Cc2c(C)nc(C)[nH]c2=O)c(Cl)c1,test_scaffolds
CC(O)C1CCN(c2nc3ccccc3cc2CO)CC1,test_scaffolds
COc1cc(C#N)ccc1OCCS(=O)c1ccc(C)cc1,test_scaffolds
COc1cc(C#N)ccc1OCCS(=O)c1ccc(F)cc1,test_scaffolds
COc1cc(C#N)ccc1OCCS(=O)c1ccc(C)c(C)c1,test_scaffolds
COc1cc(C#N)ccc1OCCS(=O)c1ccc(C)cc1C,test_scaffolds
COc1cc(C#N)ccc1OCCS(=O)c1ccccc1F,test_scaffolds
COc1ccc(S(=O)CCOc2ccc(C#N)cc2OC)cc1,test_scaffolds
COc1cc(C#N)ccc1OCCS(=O)c1ccc(F)c(F)c1,test_scaffolds
COc1cccc(S(=O)CCOc2ccc(C#N)cc2OC)c1,test_scaffolds
COc1cc(C#N)ccc1OCCS(=O)c1ccc(C(C)C)cc1,test_scaffolds
COc1cc(C#N)ccc1OCCS(=O)c1ccccc1OC,test_scaffolds
COc1cc(C#N)ccc1OCCS(=O)c1ccccc1C,test_scaffolds
COc1cc(C#N)ccc1OCCS(=O)c1cccc(Cl)c1,test_scaffolds
COc1ccccc1-c1noc(C2CCN(C(=O)OC(C)(C)C)C2)n1,test_scaffolds
Fc1ccc2c(c1)CC(c1nc(-c3ccsc3)no1)O2,test_scaffolds
O=C(Cc1noc(C2Cc3cc(F)ccc3O2)n1)Nc1ccccc1,test_scaffolds
O=C(Cc1noc(C2CC=CC2)n1)Nc1ccccc1,test_scaffolds
Brc1csc(-c2noc(C3CC=CC3)n2)c1,test_scaffolds
CSc1ccc(C(=O)Nc2cn(C)c(=O)n(C)c2=O)cn1,test_scaffolds
CC(C)OCCC(=O)N1CC(C)C(=O)Nc2ccccc21,test_scaffolds
COc1cc(CC(=O)Nc2ccc(-c3nnc(C)o3)cc2)ccc1C,test_scaffolds
CN(C)c1nccc(NC(=O)c2ccc(F)c(C(F)(F)F)c2)n1,test_scaffolds
COc1cc(COC(=O)c2cccnc2N(C)C)ccc1C,test_scaffolds
O=C(Nc1cc(-n2nnnc2C2CC2)ccc1F)C1CC1,test_scaffolds
O=C(NC1CCCCCC1)c1cc2n(n1)Cc1ccccc1NC2=O,test_scaffolds
O=C(NCCc1ccccn1)c1cc2n(n1)Cc1ccccc1NC2=O,test_scaffolds
O=C(Nc1cccnc1)c1cc2n(n1)Cc1ccccc1NC2=O,test_scaffolds
O=C(CCNC(=O)c1cnc2sccn2c1=O)Nc1nccs1,test_scaffolds
O=C(NCCNC(=O)C1CCCCC1)c1cnc2sccn2c1=O,test_scaffolds
CC(C)Oc1cccc(NC(=O)c2cnc3sccn3c2=O)c1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1ccc2c(n1)NC(=O)CS2,test_scaffolds
O=C(NCc1cccnc1)c1ccc2c(c1)C(=O)CCCO2,test_scaffolds
O=C(NCc1ccncc1)c1ccc2c(c1)C(=O)CCCO2,test_scaffolds
CCN(Cc1ccncc1)C(=O)c1ccc2c(c1)C(=O)CCCO2,test_scaffolds
O=C1CSc2cc(C(=O)NCC(=O)NC3CCCC3)ccc2N1,test_scaffolds
CC(C)CNC(=O)CNC(=O)c1cc2c(ccc3ncccc32)s1,test_scaffolds
CC(C)NC(=O)c1cc2c(ccc3ncccc32)s1,test_scaffolds
O=C(CNC(=O)c1ccnc2c1OCO2)NCC1CCCCC1,test_scaffolds
CC(C)NC(=O)c1ccc(CNC(=O)c2ccnc3c2OCO3)cc1,test_scaffolds
O=C(c1ccnc2c1OCO2)N1CCC(C(=O)N2CCCC2)CC1,test_scaffolds
CC(C)NC(=O)C(NC(=O)c1ccnc2c1OCO2)c1ccccc1,test_scaffolds
CC(C)OCc1cccc(CNC(=O)c2ccnc3c2OCO3)c1,test_scaffolds
O=C(NCc1ccccc1)c1ccnc2c1OCO2,test_scaffolds
Cc1ccc(CNC(=O)c2ccnc3c2OCO3)o1,test_scaffolds
O=C(NCc1cccc(F)c1)c1ccnc2c1OCO2,test_scaffolds
O=C(NCc1ccc(F)cc1)c1ccnc2c1OCO2,test_scaffolds
COc1cccc(CNC(=O)c2ccnc3c2OCO3)c1,test_scaffolds
COc1ccc(CNC(=O)c2ccnc3c2OCO3)cc1,test_scaffolds
O=C(NCc1cccc(Cl)c1)c1ccnc2c1OCO2,test_scaffolds
COc1ccc(CNC(=O)c2ccnc3c2OCO3)c(OC)c1,test_scaffolds
COc1ccc(CNC(=O)c2ccnc3c2OCO3)cc1OC,test_scaffolds
O=C(NCc1ccc(C(F)(F)F)cc1)c1ccnc2c1OCO2,test_scaffolds
O=C(NCc1cccc(OC(F)(F)F)c1)c1ccnc2c1OCO2,test_scaffolds
COCCNC(=O)c1cc2cnc3[nH]ccc3c2n1C,test_scaffolds
CC(C)CCNC(=O)c1cc2cnc3[nH]ccc3c2n1C,test_scaffolds
Cn1c(C(=O)NCc2ccc3c(c2)OCO3)cc2cnc3[nH]ccc3c21,test_scaffolds
Cc1nc2ncccn2c1CC(=O)NCC(=O)N1CCc2ccccc21,test_scaffolds
CC(C)Oc1ccc(NC(=O)c2n[nH]c3c2CCc2ncccc2-3)cc1,test_scaffolds
CC(C)Oc1cccc(NC(=O)c2n[nH]c3c2CCc2ncccc2-3)c1,test_scaffolds
O=C(NCC1CCCCC1)c1n[nH]c2c1CCc1ncccc1-2,test_scaffolds
O=C(NC1CCCCCC1)c1nn(-c2ccccc2)c2c1COC2,test_scaffolds
O=C(NCc1ccncc1)c1nc(-c2cccs2)nc2c1OCO2,test_scaffolds
Cc1ccc(CNC(=O)Cn2ccc3ncccc3c2=O)o1,test_scaffolds
Cc1c(C(=O)Nc2ccccc2OCC2CC2)cn2nc[nH]c(=O)c12,test_scaffolds
Cc1c(C(=O)NCc2ccccc2)cn2nc[nH]c(=O)c12,test_scaffolds
Cc1c(C(=O)NCc2cccc(F)c2)cn2nc[nH]c(=O)c12,test_scaffolds
COc1cccc(CNC(=O)c2cn3nc[nH]c(=O)c3c2C)c1,test_scaffolds
Cc1c(C(=O)NCc2cccc(Cl)c2)cn2nc[nH]c(=O)c12,test_scaffolds
Cc1c(C(=O)N(C)Cc2ccccc2)cn2nc[nH]c(=O)c12,test_scaffolds
Cc1c(C(=O)N2CCc3ccccc3C2)cn2nc[nH]c(=O)c12,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1cn2nc[nH]c(=O)c2c1C,test_scaffolds
O=C(c1ccsc1)N1Cc2nc(-c3ccccc3)sc2C1,test_scaffolds
O=C(CCc1ccccc1)N1CCn2nncc2C1,test_scaffolds
O=C(c1ccsc1)N1CCn2nnc(-c3ccccc3)c2C1,test_scaffolds
COc1ccc(NC(=O)N2CCn3nnc(-c4ccccc4)c3C2)cc1,test_scaffolds
COc1cccc(NC(=O)N2CCn3nnc(-c4ccccc4)c3C2)c1,test_scaffolds
COc1ccccc1NC(=O)N1CCn2nnc(-c3ccccc3)c2C1,test_scaffolds
O=C(CCC1CCCC1)N1CCn2c(nnc2C(F)(F)F)C1,test_scaffolds
O=C(CN1CCn2c(nnc2C(F)(F)F)C1)NCC1CCCCC1,test_scaffolds
O=C(CN1CCn2c(nnc2C(F)(F)F)C1)N1CCOCC1,test_scaffolds
CN(C)c1ncc2c(n1)CCN(C(=O)c1ccc3ncccc3c1)C2,test_scaffolds
O=C(NCCC(=O)N1CCc2nocc2C1)c1ccsc1,test_scaffolds
O=C(COc1ccccc1)NCCC(=O)N1CCc2nocc2C1,test_scaffolds
O=C(C1CCCN1C(=O)c1cccs1)N1CCc2nocc2C1,test_scaffolds
O=C(C1CCCN1C(=O)Cc1cccs1)N1CCc2nocc2C1,test_scaffolds
O=C(C1CCCCC1)N1CCC(C(=O)N2CCc3nocc3C2)CC1,test_scaffolds
O=C(c1cccs1)N1CCC(C(=O)N2CCc3nocc3C2)CC1,test_scaffolds
O=C(Nc1ccc(C(=O)N2CCc3nocc3C2)cc1)c1cccnc1,test_scaffolds
O=C(Nc1cccc(C(=O)N2CCc3nocc3C2)c1)C1CCC1,test_scaffolds
O=C(c1ccc(OCc2ccccc2)cc1)N1CCc2nocc2C1,test_scaffolds
O=C(c1cccc(OCC2CCCCC2)c1)N1CCc2nocc2C1,test_scaffolds
O=C(c1ccccc1CCc1ccccc1)N1CCc2nocc2C1,test_scaffolds
CC(=O)NCC(=O)N1CCc2noc(-c3ccccc3)c2C1,test_scaffolds
CC(C)C(=O)NCC(=O)N1CCc2noc(-c3ccccc3)c2C1,test_scaffolds
CCNC(=O)NCC(=O)N1CCc2noc(-c3ccccc3)c2C1,test_scaffolds
CCNC(=O)NCCC(=O)N1CCc2noc(-c3ccccc3)c2C1,test_scaffolds
CC(=O)NC(C(=O)N1CCc2noc(-c3ccccc3)c2C1)C(C)C,test_scaffolds
CC(C)C(=O)N1CCc2noc(-c3ccccc3)c2C1,test_scaffolds
O=C(c1ccccc1)N1CCc2noc(-c3ccccc3)c2C1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCc2noc(-c3ccccc3)c2C1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCc3noc(-c4ccccc4)c3C2)cc1,test_scaffolds
CN(C)c1cccc(C(=O)N2CCc3noc(-c4ccccc4)c3C2)c1,test_scaffolds
O=C(Cc1ccccn1)N1CCc2noc(-c3ccccc3)c2C1,test_scaffolds
CCNC(=O)N1CCc2noc(-c3ccccc3)c2C1,test_scaffolds
CC(C)NC(=O)N1CCc2noc(-c3ccccc3)c2C1,test_scaffolds
CCS(=O)(=O)N1CCc2noc(-c3ccccc3)c2C1,test_scaffolds
O=C(CCC(F)(F)F)N1CCc2noc(-c3ccccc3)c2C1,test_scaffolds
CN(C)c1ncc2c(n1)CN(C(=O)CNC(=O)C1CC1)CC2,test_scaffolds
CN(C)c1ncc2c(n1)CN(C(=O)CCNC(=O)C1CCCC1)CC2,test_scaffolds
CN(C)c1ncc2c(n1)CN(C(=O)C1CCCC1)CC2,test_scaffolds
CN(C)c1ncc2c(n1)CN(C(=O)Cc1cccs1)CC2,test_scaffolds
O=C(c1ccc2[nH]cnc2c1)N1CCn2c(-c3ccccc3)cnc2C1,test_scaffolds
O=C(NCC(=O)N1CCn2c(cccc2=O)C1)c1ccccn1,test_scaffolds
CC1CC1C(=O)Nc1cc(-n2nnnc2C2CC2)ccc1F,test_scaffolds
CC(C)c1nnc2n1CCN(S(=O)(=O)Cc1ccccc1)CC2,test_scaffolds
O=C(Cc1cccs1)N1CCc2nnc(-c3ccccn3)n2CC1,test_scaffolds
O=C(c1ccc2c(c1)CCO2)N1CCC2(CC1)OCc1ccccc12,test_scaffolds
O=C(CC1CCCCC1)N1CCn2nc(-c3ccccc3)nc2C1,test_scaffolds
O=C(CCC1CCCCC1)N1CCc2[nH]c(=O)ccc2C1,test_scaffolds
O=C(CCc1ccc2c(c1)OCO2)N1CCc2[nH]c(=O)ccc2C1,test_scaffolds
O=C(Cc1cccs1)N1CCc2[nH]c(=O)ccc2C1,test_scaffolds
O=C(CCc1ccccc1)N1CCc2[nH]c(=O)ccc2C1,test_scaffolds
O=C(CCC1CCCC1)N1CCC(n2cnc3cccnc32)CC1,test_scaffolds
O=C(Cc1ccsc1)NCC(=O)N1CCc2ncccc2C1,test_scaffolds
CC(C)C(=O)NCC(=O)N1CCc2ncccc2C1,test_scaffolds
CC(C)(C)CC(=O)NCC(=O)N1CCc2ncccc2C1,test_scaffolds
CC(C)C(NC(=O)CC(C)(C)C)C(=O)N1CCc2ncccc2C1,test_scaffolds
CC(C)C(NC(=O)c1cccs1)C(=O)N1CCc2ncccc2C1,test_scaffolds
CC(C)CC(NC(=O)CC(C)(C)C)C(=O)N1CCc2ncccc2C1,test_scaffolds
O=C(c1cccc(-c2ccsc2)c1)N1CCc2ncccc2C1,test_scaffolds
O=C(NC1CCCCC1)N1CCc2ncccc2C1,test_scaffolds
O=C(c1ccc(OCC2CC2)cc1)N1CCc2c(nc[nH]c2=O)C1,test_scaffolds
O=C(c1cccc(OC2CCCC2)c1)N1CCc2c(nc[nH]c2=O)C1,test_scaffolds
O=C(c1ccc(-c2ccccc2)o1)N1CCc2c(nc[nH]c2=O)C1,test_scaffolds
O=C(c1cncc(-c2ccccc2)c1)N1CCc2c(nc[nH]c2=O)C1,test_scaffolds
O=C(NC1CCCCC1)N1CCc2c(nc[nH]c2=O)C1,test_scaffolds
O=C(c1cccc(Oc2ccccc2)c1)N1CCc2c(nc[nH]c2=O)C1,test_scaffolds
Cn1cccc1C(=O)N1CCC2(C=Cc3ccccc3O2)CC1,test_scaffolds
Cc1ncsc1C(=O)N1CCC2(C=Cc3ccccc3O2)CC1,test_scaffolds
O=C(C1CCC1)N1CCC2(CC1)Cc1ccccc1C2=O,test_scaffolds
O=C(c1cccs1)N1CCC2(CC1)Cc1ccccc1C2=O,test_scaffolds
Cc1ccsc1C(=O)N1CCC2(CC1)Cc1ccccc1C2=O,test_scaffolds
O=C(c1ccsc1)N1CCC(c2ncc3ccccn23)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCC(c2ncc3ccccn23)CC1,test_scaffolds
CC(C)CC(=O)N1CCC(c2ncc3ccccn23)CC1,test_scaffolds
CC(C)(C)CC(=O)N1CCC(c2ncc3ccccn23)CC1,test_scaffolds
O=C(Cc1cccs1)N1CCC(c2ncc3ccccn23)CC1,test_scaffolds
CCNC(=O)N1CCC(c2ncc3ccccn23)CC1,test_scaffolds
CC(C)NC(=O)N1CCC(c2ncc3ccccn23)CC1,test_scaffolds
CC(C)(C)NC(=O)N1CCC(c2ncc3ccccn23)CC1,test_scaffolds
COc1ncnc2c1CCN(C(=O)c1ccccn1)C2,test_scaffolds
CCC(=O)N1CCN(c2cccc3cnccc23)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCN(c2cccc3cnccc23)CC1,test_scaffolds
CC(C)CC(=O)N1CCN(c2cccc3cnccc23)CC1,test_scaffolds
Cn1cccc1C(=O)N1CCN(c2cccc3cnccc23)CC1,test_scaffolds
Cc1ncnc2c1CCN(C(=O)COc1ccc(F)cc1)C2,test_scaffolds
O=C(Cc1cccs1)N1CCc2c(ncnc2-c2ccccc2)C1,test_scaffolds
O=C(Cc1ccccc1)N1CCc2c(ncnc2-c2ccccc2)C1,test_scaffolds
Cc1ncnc2c1CN(C(=O)Cc1ccsc1)CC2,test_scaffolds
Cc1ncnc2c1CN(C(=O)c1ccccn1)CC2,test_scaffolds
Cc1ncnc2c1CN(C(=O)Cc1ccccc1F)CC2,test_scaffolds
Cc1ncnc2c1CN(C(=O)Cc1ccccc1Cl)CC2,test_scaffolds
CC(c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)C(O)c1ccccc1,test_scaffolds
Cc1ncnc2c1CN(C(=O)NCc1ccccc1)CC2,test_scaffolds
Cc1ncnc2c1CN(S(=O)(=O)c1ccccc1)CC2,test_scaffolds
Cc1ncnc2c1CN(S(=O)(=O)c1ccc(F)cc1)CC2,test_scaffolds
COc1ccc(S(=O)(=O)N2CCc3ncnc(C)c3C2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCc3ncnc(C)c3C2)cc1,test_scaffolds
O=C(C1CCCCC1)N1CCCC1c1nnc(Cc2ccccc2)o1,test_scaffolds
O=C(c1ccccc1)N1CCC(c2nccc(C(F)(F)F)n2)CC1,test_scaffolds
CC(C)c1nc(C2CCN(C(=O)C3CC3)CC2)no1,test_scaffolds
CC(C)c1nc(C2CCN(C(=O)c3ccncc3)CC2)no1,test_scaffolds
CC(C)c1nc(C2CCN(S(=O)(=O)c3ccccc3)CC2)no1,test_scaffolds
Cc1cccc(S(=O)(=O)N2CCC(c3noc(C(C)C)n3)CC2)c1,test_scaffolds
Cc1ccccc1S(=O)(=O)N1CCC(c2noc(C(C)C)n2)CC1,test_scaffolds
CCOCCC1CCN(c2nc3ccccc3cc2CO)CC1,test_scaffolds
O=C(c1cccnc1)N1CCC2(CC1)OCCc1ccsc12,test_scaffolds
Cn1cccc1C(=O)N1CCC2(CC1)OCCc1ccsc12,test_scaffolds
O=C(c1ccccc1-c1ccccc1)N1Cc2nn3nccnc3c2C1,test_scaffolds
O=C(c1ccc(-c2ccsc2)o1)N1CCc2[nH]c(=O)sc2C1,test_scaffolds
CC(=O)NCCCN(C)c1nc2ccccc2cc1CO,test_scaffolds
O=C(NC(c1ccccc1)C(F)(F)F)C(O)c1ccccc1,test_scaffolds
CCCNC(=O)C1CCN(C(=O)c2nc(C)ncc2Cl)CC1,test_scaffolds
CSc1nc2nc(C)c(CC(=O)Nc3n[nH]c(C)n3)c(C)n2n1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N2CCC(O)(C(F)(F)F)C2)c1C,test_scaffolds
CCc1[nH]c(C(=O)N2CCC(O)(C(F)(F)F)C2)c(C)c1C(=O)OC,test_scaffolds
O=C(c1cscn1)N1CCC(O)(C(F)(F)F)C1,test_scaffolds
O=C(COCCOc1ccccc1)N1CCC(O)(C(F)(F)F)C1,test_scaffolds
CC(CC(=O)N1CCC(O)(C(F)(F)F)C1)NC(=O)C1CCCC1,test_scaffolds
O=C1CSc2ccc(C(=O)N3CCC(O)(C(F)(F)F)C3)cc2N1,test_scaffolds
O=C(COCC1CC1)N1CCC(O)(C(F)(F)F)C1,test_scaffolds
CN1CC(Nc2cnn(C)c(=O)c2Br)CCC1=O,test_scaffolds
CN1CC(Nc2cnn(C)c(=O)c2Cl)CCC1=O,test_scaffolds
CC(=O)c1c(F)cccc1NCCCNC(=O)c1occc1C,test_scaffolds
O=C(Nc1cccc(Oc2ccncc2)c1)C1CC=CC1,test_scaffolds
NC(=O)c1ccn(-c2ccccc2NC(=O)C2CC=CC2)n1,test_scaffolds
COc1cccc(CNC(=O)C2CC=CC2)c1OC1CCCC1,test_scaffolds
CCOCC1CCCN(C(=O)C2CCN(C(=O)OC(C)(C)C)C2)C1,test_scaffolds
CN(C)C(=O)c1cc(NC(=O)C2CC=CC2)ccn1,test_scaffolds
Cc1noc(COc2ccc(OC(=O)C3CC=CC3)cc2)n1,test_scaffolds
CC(C)C1CCCCN1C(=O)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
CCN(C(=O)C1CC=CC1)c1ccc(NC(=O)C2CC=CC2)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)C1CCCN1C(=O)C1CC=CC1,test_scaffolds
CC(CNC(=O)C1CCN(C(=O)OC(C)(C)C)C1)c1cccs1,test_scaffolds
CN(Cc1ccccc1NC(=O)C1CC=CC1)C(=O)c1cccs1,test_scaffolds
CC1CCN(C(=O)CCC(=O)N2CCc3sccc3C2)C(C)C1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)N1CCC(C)CC1C,test_scaffolds
Cc1nn(C)c2nc(C3CC3)cc(C(=O)N3CCC(C)CC3C)c12,test_scaffolds
CC1CCN(C(=O)c2cccc(CN3CCCC3=O)c2)C(C)C1,test_scaffolds
CC1CCN(C(=O)c2cncn2-c2ccccc2)C(C)C1,test_scaffolds
Cn1ccc(C(=O)OCCCn2nc3ccccn3c2=O)cc1=O,test_scaffolds
CCC(=O)c1ccc(OCC(=O)N2CCC(C)CC2C)cc1,test_scaffolds
CC1CCN(C(=O)CCNC(=O)c2ccco2)C(C)C1,test_scaffolds
CCC(C)C(NC(=O)N1CCCC1)C(=O)Nc1ccc(C#N)cc1,test_scaffolds
CCC(C)C(NC(=O)N1CCCC1)C(=O)Nc1ccccc1C(C)=O,test_scaffolds
CCC(C)C(NC(=O)N1CCCC1)C(=O)Nc1ccccc1COC,test_scaffolds
CCOc1cn(-c2ccccc2)nc1C(=O)N1CCC(C)CC1C,test_scaffolds
CC1CCN(C(=O)c2ccnc(-n3cncn3)c2)C(C)C1,test_scaffolds
CC1CCN(C(=O)C2CCN(c3ncccn3)CC2)C(C)C1,test_scaffolds
Cc1ccnc2nc(C(=O)N3CCC(C)CC3C)nn12,test_scaffolds
CCc1nc(COc2ccc(C(=O)N3CCC(C)CC3C)cc2)no1,test_scaffolds
CCn1nc(C(=O)N2CCC(C)CC2C)ccc1=O,test_scaffolds
CC1CCN(C(=O)c2nc3ncc(Br)cn3n2)C(C)C1,test_scaffolds
CNC(=O)c1ccc(CNC(C)Cc2ccc(C)s2)cc1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N1CCC(C)CC1C,test_scaffolds
Cc1ccc(CC(C)NC(=O)C2(C#N)CCCC2)s1,test_scaffolds
CCC(NC(=O)c1ccc(F)nc1)c1nccs1,test_scaffolds
CCC(NC(=O)C1(C#N)CCCCC1)c1nccs1,test_scaffolds
CC1CCN(C(=O)CN2C(=O)CCc3ccccc32)C(C)C1,test_scaffolds
COC(=O)c1cc(C(=O)N2CCC(C)CC2C)n(-c2ccccc2)n1,test_scaffolds
CC1CCN(C(=O)COc2ccc(C(N)=O)cc2)C(C)C1,test_scaffolds
CC1CCN(C(=O)COc2ccc(CC(N)=O)cc2)C(C)C1,test_scaffolds
Cc1cc(O)ccc1NC(=O)c1cccc2c1OCCO2,test_scaffolds
Cc1cc(O)ccc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CC(=O)c1cccc(OCC(=O)N2CCC(C)CC2C)c1,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2CCC(C)CC2C)cc1,test_scaffolds
COc1ccc(OCC(=O)N2CCC(C)CC2C)cc1,test_scaffolds
CC1CCN(C(=O)COc2ccccc2F)C(C)C1,test_scaffolds
Cc1nc(-c2ccco2)ccc1C(=O)N1CCC(C)CC1C,test_scaffolds
CC1CCN(C(=O)C2CCOc3ccccc32)C(C)C1,test_scaffolds
CC1CCN(C(=O)c2ccc(S(=O)(=O)NC(C)(C)C)o2)C(C)C1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)N2CCC(C)CC2C)s1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCC(C)CC1C,test_scaffolds
CCOc1ccccc1OCC(=O)N1CCC(C)CC1C,test_scaffolds
CC1CCN(C(=O)COc2cccc(C(N)=O)c2)C(C)C1,test_scaffolds
CC1CCN(C(=O)C(C)Oc2ccc(F)c(F)c2)C(C)C1,test_scaffolds
COc1cccc(OCC(=O)N2CCC(C)CC2C)c1,test_scaffolds
CC1CCN(C(=O)Cc2noc3ccccc23)C(C)C1,test_scaffolds
CCOc1ccc(OCC(=O)N2CCC(C)CC2C)cc1,test_scaffolds
CC1CCN(C(=O)c2ccn(-c3ccccc3)n2)C(C)C1,test_scaffolds
CC1CCN(C(=O)c2ccn(-c3ccccc3F)n2)C(C)C1,test_scaffolds
CC1CCN(C(=O)C(C)Oc2ccc(C#N)cc2)C(C)C1,test_scaffolds
CC1CCN(C(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)C(C)C1,test_scaffolds
CCCn1nc(C(=O)N2CCC(C)CC2C)ccc1=O,test_scaffolds
Cc1ccccc1OCC(=O)N1CCC(C)CC1C,test_scaffolds
CC(C)CCCCNC(=O)C1CCCN1c1ncnc2sccc12,test_scaffolds
Cc1[nH]c2ccnn2c(=O)c1CC(=O)NCCCCC(C)C,test_scaffolds
CC(C)CCCCNC(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
CC(C)CCCCNC(=O)c1cnc2ccccn2c1=O,test_scaffolds
CN1CCC(Nc2nc(-c3ccccn3)nc3c2CCC3)C1=O,test_scaffolds
CN1C(=O)CC(C(=O)Nc2ccc3c(c2)OCO3)C1c1cccs1,test_scaffolds
O=C(CCN1C(=O)CCc2ccccc21)N1CCCc2ccccc21,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)c1cnn(-c2ccc(F)cc2)n1,test_scaffolds
CN(Cc1ccccc1)C(=O)CCSc1ccc2c(c1)OCCO2,test_scaffolds
O=C(CCSc1ccc2c(c1)OCCO2)NCc1ccccc1,test_scaffolds
CC(C)(C)CCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CC(Cc1cccc(C(F)(F)F)c1)C(=O)NCC1CCCO1,test_scaffolds
O=C(NCC1CCCO1)c1coc(-c2ccccc2)n1,test_scaffolds
O=C(Nc1nccs1)c1coc(-c2ccccc2)n1,test_scaffolds
CC(=O)c1ccc(OC(=O)C(C)c2ccsc2)cc1,test_scaffolds
CC(C(=O)Oc1ccccc1F)c1ccsc1,test_scaffolds
O=C(Cc1csc(-c2ccoc2)n1)Oc1ccccc1F,test_scaffolds
CC(C(=O)Oc1ccc(F)cc1)c1ccsc1,test_scaffolds
O=C(Cc1csc(-c2ccoc2)n1)Oc1ccc(F)cc1,test_scaffolds
O=C(CCSc1ccc2c(c1)OCCO2)Oc1ccccc1,test_scaffolds
CC(C(=O)Oc1ccc(C#N)cc1)c1ccsc1,test_scaffolds
N#Cc1ccc(OC(=O)Cc2csc(-c3ccoc3)n2)cc1,test_scaffolds
COc1ccccc1OC(=O)C(C)c1ccsc1,test_scaffolds
O=C(Cc1csc(-c2ccoc2)n1)Oc1cccc(F)c1,test_scaffolds
O=C(NCc1ccncc1)c1ccn(-c2cccc(C(F)(F)F)c2)n1,test_scaffolds
COc1ccc(OC(=O)C(C)c2ccsc2)cc1,test_scaffolds
COC(=O)c1ccc(OC(=O)C(C)c2ccsc2)cc1,test_scaffolds
COC(=O)c1ccc(OC(=O)Cc2csc(-c3ccoc3)n2)cc1,test_scaffolds
COc1ccc(C(C)=O)c(OC(=O)C(C)c2ccsc2)c1,test_scaffolds
COCc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1F,test_scaffolds
NC(=O)C1CCN(C(=O)c2cccc(OC3CCCCC3)c2)CC1,test_scaffolds
O=C(NCCC(=O)N1CCC(O)(C(F)(F)F)C1)c1cccs1,test_scaffolds
COc1ccc(NC(=O)C(C)c2cccs2)cn1,test_scaffolds
CCC(=O)c1ccc(OC(=O)C(C)c2ccsc2)cc1,test_scaffolds
COCc1cc(C(=O)NCCCc2ccccc2)ccc1F,test_scaffolds
CC(C)S(=O)c1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
CC(C)S(=O)c1ccc(C(=O)N2CCCC2c2ccccc2)cc1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(S(=O)C(C)C)cc2)s1,test_scaffolds
CC(C)S(=O)c1ccc(C(=O)NCCC(=O)N2CCCC2)cc1,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(S(=O)C(C)C)cc2)c(C)o1,test_scaffolds
O=C(Nc1cnn(Cc2ccccc2)c1)N(Cc1ccncc1)C1CC1,test_scaffolds
CN(CC1CCCC1)C(=O)Nc1cnn(-c2ccccc2)c1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(F)c(COC)c2)s1,test_scaffolds
COc1ccc(C(=O)OCCCc2cccc(C)n2)nn1,test_scaffolds
Cc1cccc(CCCOC(=O)c2coc(-c3ccccc3)n2)n1,test_scaffolds
CCOc1ccccc1OC(=O)C(C)c1ccsc1,test_scaffolds
CCOc1ccccc1OC(=O)Cc1csc(-c2ccoc2)n1,test_scaffolds
COCc1cc(C(=O)Nc2nnc(CC(C)C)s2)ccc1F,test_scaffolds
CC(C(=O)Nc1sc2c(c1C(N)=O)CCCCC2)c1ccsc1,test_scaffolds
CCOc1ccc(OC(=O)C(C)c2ccsc2)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)C(C)c2ccsc2)cc1,test_scaffolds
COCc1cc(C(=O)Oc2ccc(NC(C)=O)cc2)ccc1F,test_scaffolds
Cc1cnc(NC(=O)c2coc(-c3ccccc3)n2)s1,test_scaffolds
CC(C)(C)CCC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CC1CCC(NC(=O)C(C)c2ccsc2)CC1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2ccc(F)c(COC)c2)s1,test_scaffolds
COC(=O)c1cccc(OC(=O)C(C)c2ccsc2)c1,test_scaffolds
COC(=O)c1ccc(OC(=O)C(C)c2ccsc2)c(OC)c1,test_scaffolds
COc1cc(C)ccc1OC(=O)C(C)c1ccsc1,test_scaffolds
COC(=O)Cc1ccc(OC(=O)C(C)c2ccsc2)cc1,test_scaffolds
COCc1cc(C(=O)Oc2ccc(C(C)=O)cc2OC)ccc1F,test_scaffolds
COC(=O)c1ccc(OC)cc1OC(=O)C(C)c1ccsc1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)C(C)c1ccsc1,test_scaffolds
COCc1cc(C(=O)Oc2ccc(C#N)cc2OC)ccc1F,test_scaffolds
CC(C(=O)NCC(C)(C)N1CCOCC1)c1cccs1,test_scaffolds
CC(C)(CNC(=O)CCC=Cc1ccccc1)N1CCOCC1,test_scaffolds
Cn1ccsc1=NC(=O)c1cnn(-c2ccc(F)cc2)n1,test_scaffolds
CCOc1cc(C#N)ccc1OC(=O)C(C)c1ccsc1,test_scaffolds
CSc1ccc(OC(=O)C(C)c2ccsc2)cc1,test_scaffolds
O=C(NCCc1cccs1)c1cnn(-c2ccc(F)cc2)n1,test_scaffolds
CC(Cc1ccccc1F)C(=O)Nc1ccc2c(c1)NC(=O)CO2,test_scaffolds
O=C(Nc1ccc(N2CCCC2=O)cc1)c1coc(-c2ccccc2)n1,test_scaffolds
COc1ccc(C(=O)N2CCCSc3ccccc32)nn1,test_scaffolds
COc1ccc(C(=O)N(Cc2ccco2)CC(F)(F)F)nn1,test_scaffolds
Cc1nc2sccc2c(=O)n1NC(=O)C(C)c1ccsc1,test_scaffolds
CCN(Cc1cccs1)C(=O)Cc1csc(-c2ccoc2)n1,test_scaffolds
COC(=O)c1sc(NC(=O)c2coc(-c3ccccc3)n2)nc1C,test_scaffolds
COc1ccc(C(=O)N(Cc2cccs2)CC2CCCO2)nn1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C(C)c1ccsc1,test_scaffolds
O=C(NCC1(c2ccccc2)CC1)Nc1cnn(CC(F)F)c1,test_scaffolds
CC(CNC(=O)Nc1cnn(CC(F)F)c1)N1CCOCC1,test_scaffolds
Cc1ccc(CN(C)C(=O)Nc2cnn(CC(F)F)c2)s1,test_scaffolds
O=C(NCCN1CCOCC1)Nc1cnn(CC(F)F)c1,test_scaffolds
O=C(NCCNC(=O)c1ccccc1)Nc1cnn(CC(F)F)c1,test_scaffolds
CCc1ccc(CNC(=O)Nc2cnn(CC(F)F)c2)s1,test_scaffolds
O=C(NCc1cccs1)Nc1cnn(CC(F)F)c1,test_scaffolds
O=C(Nc1cnn(CC(F)F)c1)Nc1ccccc1Br,test_scaffolds
O=C(Nc1ccc(Br)cc1)Nc1cnn(CC(F)F)c1,test_scaffolds
O=C(Nc1cccc(Br)c1)Nc1cnn(CC(F)F)c1,test_scaffolds
Cc1ccccc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
Cc1cccc(NC(=O)Nc2cnn(CC(F)F)c2)c1C,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1C,test_scaffolds
CCOc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)Nc2cnn(CC(F)F)c2)c(C)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
CSc1cccc(NC(=O)Nc2cnn(CC(F)F)c2)c1,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)c1)Nc1cnn(CC(F)F)c1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cnn(CC(F)F)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)c(Cl)c1,test_scaffolds
CC(C)c1ccccc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
O=C(Nc1cnn(CC(F)F)c1)Nc1ccc(F)cc1Cl,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)Nc1cnn(CC(F)F)c1,test_scaffolds
COc1cc(NC(=O)Nc2cnn(CC(F)F)c2)cc(OC)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)Nc2cnn(CC(F)F)c2)c1,test_scaffolds
Cc1ccc(F)cc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
O=C(Nc1cnn(CC(F)F)c1)Nc1ccc(Cl)cc1F,test_scaffolds
CCc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1,test_scaffolds
COc1ccc(OC)c(NC(=O)Nc2cnn(CC(F)F)c2)c1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)c(F)c1,test_scaffolds
COc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1Cl,test_scaffolds
CCc1cccc(NC(=O)Nc2cnn(CC(F)F)c2)c1,test_scaffolds
Cc1ccc(F)c(NC(=O)Nc2cnn(CC(F)F)c2)c1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
O=C(Nc1cnn(CC(F)F)c1)Nc1ccccc1OC(F)F,test_scaffolds
N#Cc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1Cl,test_scaffolds
CCc1ccccc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
COc1cc(C)c(NC(=O)Nc2cnn(CC(F)F)c2)cc1OC,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1,test_scaffolds
O=C(Nc1cnn(CC(F)F)c1)Nc1cccc(Cl)c1F,test_scaffolds
O=C(Nc1cnn(CC(F)F)c1)Nc1ccccc1SC(F)F,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Nc2cnn(CC(F)F)c2)c1,test_scaffolds
N#CCc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)Nc1cnn(CC(F)F)c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)Nc2cnn(CC(F)F)c2)ccc1F,test_scaffolds
CN(C)c1ccccc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
CC(C1CC1)N(C(=O)Nc1cccc(C(=O)N2CCCC2)c1)C1CC1,test_scaffolds
CNC(=O)c1cccc(NC(=O)Nc2cnn(CC(F)F)c2)c1C,test_scaffolds
COCc1cccc(NC(=O)Nc2cnn(CC(F)F)c2)c1,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
COCc1ccccc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
O=C(Nc1cccc(OC(F)F)c1)Nc1cnn(CC(F)F)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)Nc2cnn(CC(F)F)c2)c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)Nc2cnn(CC(F)F)c2)ccc1C,test_scaffolds
CC(C)Oc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1,test_scaffolds
O=C(Nc1ccc(Cl)c(F)c1)Nc1cnn(CC(F)F)c1,test_scaffolds
CCCOc1cc(C)ccc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
CC(C)COc1ccccc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
CCOc1cccc(NC(=O)Nc2cnn(CC(F)F)c2)c1,test_scaffolds
CCOc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)c(C)c1,test_scaffolds
COc1c(Cl)cccc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
CC(C)OCc1cccc(NC(=O)Nc2cnn(CC(F)F)c2)c1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
CC(C)Oc1ccc(F)cc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
C=C(C)COc1cccc(NC(=O)Nc2cnn(CC(F)F)c2)c1,test_scaffolds
O=C(Nc1cccc(SC(F)F)c1)Nc1cnn(CC(F)F)c1,test_scaffolds
NC(=O)c1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1F,test_scaffolds
CN(C)c1ccccc1CN1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
CN(C)c1ccccc1CN1Cc2ccccc2CC1C(N)=O,test_scaffolds
CC(C(=O)NCC(=O)NC1CC1)c1cccs1,test_scaffolds
COCc1cc(C(=O)Nc2cccc(N3CCCC3=O)c2)ccc1F,test_scaffolds
N#Cc1ccc(OC(=O)Cc2csc(-c3ccoc3)n2)c(Cl)c1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccccc2N(C)C)CC1,test_scaffolds
Cn1ccc(NC(=O)CCC=Cc2ccccc2)n1,test_scaffolds
COC(=O)CCCS(=O)(=O)N(C)c1ccc2ccccc2n1,test_scaffolds
CN(c1ccc2ccccc2n1)S(=O)(=O)c1cncc(F)c1,test_scaffolds
CC(C)CCS(=O)(=O)N(C)c1ccc2ccccc2n1,test_scaffolds
COc1ccc(C(=O)NC(c2ccccc2)c2ccco2)nn1,test_scaffolds
CC(C(=O)Nc1ccccc1N1CCCC1=O)c1cccs1,test_scaffolds
CC(=O)c1csc(NC(=O)c2coc(-c3ccccc3)n2)n1,test_scaffolds
CC(Cc1ccccc1F)C(=O)Oc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Oc1cccc(N2CCCC2=O)c1)c1coc(-c2ccccc2)n1,test_scaffolds
COc1ccc(C(=O)N(C)Cc2ccccc2N2CCOCC2)nn1,test_scaffolds
CC(Cc1ccccc1F)C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2,test_scaffolds
CC1Oc2ccc(NC(=O)c3coc(-c4ccccc4)n3)cc2NC1=O,test_scaffolds
CC(C(=O)N(C)Cc1cnn(-c2ccccc2)c1)c1ccsc1,test_scaffolds
COCc1cc(C(=O)Nc2nnc(C(C)C)s2)ccc1F,test_scaffolds
CC(C(=O)NC1CCc2ccccc21)c1cccs1,test_scaffolds
O=C(Nc1nncs1)c1cccc(OC2CCCCC2)c1,test_scaffolds
COCc1cc(C(=O)Nc2nncs2)ccc1F,test_scaffolds
CN(Cc1ccccc1N1CCCC1)S(=O)(=O)Cc1ccon1,test_scaffolds
O=S(=O)(Cc1ccon1)N1CCN(Cc2ccccn2)CC1,test_scaffolds
CC(C(=O)NCc1ccccc1Cn1cccn1)c1ccsc1,test_scaffolds
CCN(Cc1cccs1)S(=O)(=O)Cc1ccon1,test_scaffolds
CC(C)(C)C(NS(=O)(=O)Cc1ccon1)c1cccs1,test_scaffolds
O=S(=O)(Cc1ccon1)NCCc1cc(F)cc2c1OCOC2,test_scaffolds
CC(C(=O)N1CCC(NC(=O)c2ccccc2)CC1)c1ccsc1,test_scaffolds
CCc1ccc(CNS(=O)(=O)Cc2ccon2)s1,test_scaffolds
CCN(CC1CCCO1)S(=O)(=O)Cc1ccon1,test_scaffolds
O=S(=O)(Cc1ccon1)NC1CCc2cc(F)ccc21,test_scaffolds
O=S(=O)(Cc1ccon1)NC1CCc2cc(Cl)ccc21,test_scaffolds
O=S(=O)(Cc1ccon1)NCc1cc2ccccc2[nH]1,test_scaffolds
COc1ccc(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)nn1,test_scaffolds
CC(Cc1ccccc1F)C(=O)Nc1ccc(N2CCNC2=O)cc1,test_scaffolds
O=C(Cc1csc(-c2ccoc2)n1)NCC1(c2ccccc2)CC1,test_scaffolds
COCc1cc(C(=O)NCC2(c3ccccc3)CC2)ccc1F,test_scaffolds
NC(=O)Cc1csc(NC(=O)c2coc(-c3ccccc3)n2)n1,test_scaffolds
CN(C)c1ccc(NC(=O)c2cnn(-c3ccc(F)cc3)n2)cn1,test_scaffolds
O=C(CNC(=O)C1(c2cccs2)CCCCC1)N1CCCC1,test_scaffolds
CC(C)(C)CCC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)C(C)c3cccs3)cc12,test_scaffolds
O=C(Nc1cccnc1)c1cnn(-c2ccc(F)cc2)n1,test_scaffolds
CC(C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1)c1ccsc1,test_scaffolds
COCc1cc(C(=O)N2CCCC2c2ccc(F)cc2)ccc1F,test_scaffolds
CC(C(=O)NCC(C(C)C)N1CCOCC1)c1cccs1,test_scaffolds
COc1ccc(C(=O)NCCc2ccccn2)nn1,test_scaffolds
CC(Cc1ccccc1F)C(=O)NCCc1ccccn1,test_scaffolds
COc1ccc(C(=O)NCCc2cn3ccccc3n2)nn1,test_scaffolds
Cc1nc2ccc(NC(=O)CCC(C)(C)C)cc2o1,test_scaffolds
Cc1cccc(CNC(=O)CCSc2ccc3c(c2)OCCO3)c1,test_scaffolds
CC(C(=O)NCC(c1ccccc1)N1CCOCC1)c1ccsc1,test_scaffolds
CC(C)(C)CCC(=O)Nc1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
COCc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)ccc1F,test_scaffolds
O=C(CCSc1ccc2c(c1)OCCO2)NCc1cccc(F)c1,test_scaffolds
Cn1cc(C(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)cn1,test_scaffolds
Cn1cc(C(=O)COc2ccc(Cl)c3ccccc23)cn1,test_scaffolds
Cn1cc(C(=O)Cn2cnc3ccc(Br)cc3c2=O)cn1,test_scaffolds
Cn1cc(C(=O)CSc2ncc3ccccn23)cn1,test_scaffolds
Cn1cc(C(=O)Cn2nnc3ccccc3c2=O)cn1,test_scaffolds
Cn1cc(C(=O)Cn2cnc3cc(F)ccc3c2=O)cn1,test_scaffolds
Cn1cc(C(=O)CSc2ncn(-c3ccccc3)n2)cn1,test_scaffolds
Cn1cc(C(=O)Cn2cnc3c(Br)cccc3c2=O)cn1,test_scaffolds
Cn1cc(C(=O)Cn2nc(-c3ccccc3F)ccc2=O)cn1,test_scaffolds
CC(C)n1ccc(=O)nc1SCC(=O)c1cnn(C)c1,test_scaffolds
CC(C)c1noc(OCC(=O)c2cnn(C)c2)n1,test_scaffolds
Cn1cc(C(=O)COc2nc(C(C)(C)C)no2)cn1,test_scaffolds
CCOC(=O)c1cn(CC(=O)c2cnn(C)c2)nc1C(F)(F)F,test_scaffolds
Cn1cc(C(=O)CSc2ncnc3nc[nH]c23)cn1,test_scaffolds
Cc1cccc2c(=O)n(CC(=O)c3cnn(C)c3)cnc12,test_scaffolds
Cc1ccccc1-n1ncc2c(=O)n(CC(=O)c3cnn(C)c3)cnc21,test_scaffolds
CC(C)c1cnc(SCC(=O)c2cnn(C)c2)n1C1CC1,test_scaffolds
Cc1ccc(F)c(OCCOc2cccc(S(C)(=O)=O)c2)c1,test_scaffolds
Cc1ccc(F)c(OCC(=O)N(C)Cc2cccs2)c1,test_scaffolds
Cc1ccc(F)c(OCc2cc(=O)n3ccsc3n2)c1,test_scaffolds
Cc1ccc(F)c(OCC(=O)N2CCC(C)CC2)c1,test_scaffolds
COC(=O)CCc1nc(COc2cc(C)ccc2F)no1,test_scaffolds
Cc1ccc(F)c(OCC(=O)NC2CCC3(CC2)OCCO3)c1,test_scaffolds
Cc1ccc(F)c(OCC(=O)N2CCC(C(N)=O)CC2)c1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)COc2cc(C)ccc2F)cc1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2cc(C)ccc2F)C1,test_scaffolds
Cc1ccc(F)c(OCC(=O)N2CCCCC2C)c1,test_scaffolds
Cc1ccc(F)c(OCC(=O)N2C(C)CCCC2C)c1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2cc(C)ccc2F)c1C,test_scaffolds
Cc1ccc(F)c(OCC(=O)NCc2sccc2C)c1,test_scaffolds
Cc1ccc(F)c(OCC(=O)NC(C2CC2)C2CC2)c1,test_scaffolds
Cc1ccc(F)c(OCCOc2ccc(S(N)(=O)=O)cc2)c1,test_scaffolds
Cc1ccc(F)c(OCc2cc(=O)n3c(C)csc3n2)c1,test_scaffolds
COc1ccc2nc(NC(=O)c3ccncc3F)sc2c1,test_scaffolds
CCC(C)NC(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2ccncc2F)CC1,test_scaffolds
Cc1cccc2c(CC(=O)N(C)Cc3ccccc3)c[nH]c12,test_scaffolds
CC(C)CNC(=O)N1CCCC(CC(=O)N(C)Cc2ccccc2)C1,test_scaffolds
CCC1CCCCN1C(=O)C1CN(Cc2ccccc2)CCO1,test_scaffolds
Cc1cccc2c(CC(=O)NCc3ccccc3)c[nH]c12,test_scaffolds
CC(C)CNC(=O)N1CCCC(CC(=O)NCc2ccccc2)C1,test_scaffolds
COCC(=O)NC(C(=O)N1CCN(Cc2ccccc2)CC1)C(C)C,test_scaffolds
COCC(=O)NC(C(=O)Nc1nc(-c2ccccc2)cs1)C(C)C,test_scaffolds
O=C(Oc1ccccc1Cl)c1ccncc1F,test_scaffolds
O=C(Oc1cccc(Br)c1)c1ccncc1F,test_scaffolds
O=C(Oc1cccc(Cl)c1)c1ccncc1F,test_scaffolds
CCN(CC)C(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
CC(C)(C)NC(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
Cc1ccc2cccc(C(=O)NCCC(C)C)c2n1,test_scaffolds
Cc1cc(C)c2nc(NC(=O)c3ccncc3F)sc2c1,test_scaffolds
CC(C)CN(C)C(=O)c1cccc(C(=O)OCC2CC=CCC2)n1,test_scaffolds
COC(=O)c1ccc(OC(=O)c2ccncc2F)cc1,test_scaffolds
COc1ccc(C(C)=O)c(OC(=O)c2ccncc2F)c1,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2ccncc2F)CC1,test_scaffolds
COc1ccc(C(=O)NC2CCC(c3ccccc3)CC2)nn1,test_scaffolds
COc1ccc(CNC(=O)Cc2c[nH]c3c(C)cccc23)cc1,test_scaffolds
CCC(CC)NC(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
Cc1ccc2nc(NC(=O)c3ccncc3F)sc2c1,test_scaffolds
COc1ccc(C(=O)N(C)C(C)c2ccco2)nn1,test_scaffolds
O=C(NCCCc1ccccc1)C1CN(Cc2ccccc2)CCO1,test_scaffolds
COc1ccc(CNC(=O)Cc2c[nH]c3c(C)cccc23)cc1OC,test_scaffolds
Cc1cccc2c(CC(=O)N3CCN(c4ncccn4)CC3)c[nH]c12,test_scaffolds
COc1ccccc1CNC(=O)C1CCCN(C(=O)NCC(C)C)C1,test_scaffolds
Cc1cccc2c(CC(=O)NCc3ccc(F)cc3)c[nH]c12,test_scaffolds
CCC(C)(C)NC(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
CC(C(=O)N1CCCC1C(=O)Nc1nccs1)c1cccs1,test_scaffolds
COCC(C)NC(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
CCOc1ccccc1OC(=O)c1ccncc1F,test_scaffolds
O=C(OCCCc1cccnc1)c1ccccc1-c1cncnc1,test_scaffolds
O=C(Nc1nc2ccc(Cl)cc2s1)c1ccncc1F,test_scaffolds
CCCNC(=O)c1cccc(C(=O)Nc2nnc(CC(C)C)s2)c1,test_scaffolds
Cc1ccc(CNC(=O)C2CCCN(C(=O)NCC(C)C)C2)cc1,test_scaffolds
CCCNC(=O)c1cccc(C(=O)Oc2ccc(NC(C)=O)cc2)c1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccncc2F)cc1,test_scaffolds
CCCOc1ccc(OC(=O)c2ccncc2F)cc1,test_scaffolds
COc1cccc(CNC(=O)Cc2c[nH]c3c(C)cccc23)c1,test_scaffolds
CC(C)C(C)NC(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
Cc1ccc2cccc(C(=O)NC(C)C(C)C)c2n1,test_scaffolds
Cc1cc(NC(=O)C2(c3cccs3)CCCCC2)n(C)n1,test_scaffolds
CCOC(=O)c1ccc(OC(=O)c2ccncc2F)cc1,test_scaffolds
Cc1cccc2sc(NC(=O)c3ccncc3F)nc12,test_scaffolds
COc1cc(C)ccc1OC(=O)c1ccncc1F,test_scaffolds
CCOC(=O)c1cccc(OC(=O)c2ccncc2F)c1,test_scaffolds
COC(=O)Cc1ccc(OC(=O)c2ccncc2F)cc1,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)c1ccncc1F,test_scaffolds
CC(C)CNC(=O)N1CCCC(CC(=O)NCc2ccccc2F)C1,test_scaffolds
CC(NC(=O)c1coc(-c2ccccc2)n1)C1CCCO1,test_scaffolds
Cc1cccc2c(CC(=O)Oc3ccc(-n4cnnn4)cc3)c[nH]c12,test_scaffolds
CCc1ccc2nc(NC(=O)c3ccncc3F)sc2c1,test_scaffolds
CCCNC(=O)c1cccc(C(=O)Oc2cccc(NC(C)=O)c2)c1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2c[nH]c3c(C)cccc23)cc1,test_scaffolds
Cc1ccc2nc(COC(=O)CCC(C)(C)C)cc(=O)n2c1,test_scaffolds
CCN(CC(=O)NC(C)(C)C)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
CCN(CC(=O)NC(C)C)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
CC(C1CC1)N(C(=O)c1cnn(-c2ccc(F)cc2)n1)C1CC1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3ccncc3F)CC2)c1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1ccncc1F,test_scaffolds
CCCNC(=O)c1cccc(C(=O)Oc2ccc(C#N)cc2OC)c1,test_scaffolds
COc1ccc(C(=O)Nc2ncc(Cc3cccc(F)c3)s2)nn1,test_scaffolds
CC(NC(=O)C(C)c1cccs1)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
CC(C(=O)Nc1cccc(Oc2ncccn2)c1)c1ccsc1,test_scaffolds
Cn1cnnc1-c1cccc(NC(=O)c2coc(-c3ccccc3)n2)c1,test_scaffolds
CC(C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2)c1cccs1,test_scaffolds
CC(C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2)c1ccsc1,test_scaffolds
CC(C(=O)Nc1cccc(-n2cnnc2)c1)c1cccs1,test_scaffolds
COCc1cc(C(=O)NC(C)Cc2cccs2)ccc1F,test_scaffolds
COCCOc1ccc(NC(=O)C(C)c2cccs2)cn1,test_scaffolds
CN(C(=O)c1coc(-c2ccccc2)n1)c1nccs1,test_scaffolds
CC(C(=O)Nc1ccc(-c2nncn2C)cc1)c1ccsc1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccc(F)c(COC)c2)c1,test_scaffolds
CC(C(=O)Oc1cccc(C(N)=O)c1)c1ccsc1,test_scaffolds
COCc1cc(C(=O)Oc2cccc(C(N)=O)c2)ccc1F,test_scaffolds
COCc1cc(C(=O)Nc2ccccc2-n2cccn2)ccc1F,test_scaffolds
CC(C(=O)Oc1cccc(C(=O)N(C)C)c1)c1ccsc1,test_scaffolds
COCc1cc(C(=O)Oc2cccc(C(=O)N(C)C)c2)ccc1F,test_scaffolds
COc1ccc(C(=O)Nc2ccccc2OCCc2ccccc2)nn1,test_scaffolds
CC(C(=O)NCc1cccnc1OC1CCCC1)c1cccs1,test_scaffolds
CC(C(=O)N(Cc1ccco1)c1ccccn1)c1cccs1,test_scaffolds
CC(Cc1ccccc1F)C(=O)NCCNC(=O)c1cccnc1,test_scaffolds
CCc1ccc(CNC(=O)Cc2csc(-c3ccoc3)n2)s1,test_scaffolds
CN(CCCc1ccccc1)C(=O)c1cnn(-c2ccc(F)cc2)n1,test_scaffolds
COCc1cc(C(=O)N(C)CCCc2ccccc2)ccc1F,test_scaffolds
O=C(Nc1nc(-c2ccco2)cs1)c1coc(-c2ccccc2)n1,test_scaffolds
CC(C(=O)Nc1ccc(OCC(F)(F)F)nc1)c1cccs1,test_scaffolds
CC(C(=O)Nc1ccc(OCC(F)(F)F)nc1)c1ccsc1,test_scaffolds
CC(C(=O)Oc1ccc(N(C)S(C)(=O)=O)cc1)c1ccsc1,test_scaffolds
CC(C(=O)NCc1ccc2c(c1)CCC2)c1ccsc1,test_scaffolds
O=C(CCN1C(=O)CCc2ccccc21)NCc1cc2ccccc2o1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OC(=O)C(C)c1ccsc1,test_scaffolds
CC(NC(=O)CCC(C)(C)C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CCOc1cc(C#N)ccc1OC(=O)c1ccncc1F,test_scaffolds
O=C(NC(c1ccccc1)c1ccccn1)c1ccncc1F,test_scaffolds
CCCNC(=O)c1cccc(C(=O)NCCc2cccs2)c1,test_scaffolds
CCCNC(=O)c1cccc(C(=O)Nc2nnc(CCC)s2)c1,test_scaffolds
Cc1ccccc1CNC(=O)C1CCCN(C(=O)NCC(C)C)C1,test_scaffolds
Cc1ccnc(NC(=O)C2CCCN(C(=O)NCC(C)C)C2)c1,test_scaffolds
CCC(NC(=O)Cc1c[nH]c2c(C)cccc12)c1ccc(OC)cc1,test_scaffolds
COc1cccc2sc(NC(=O)c3ccncc3F)nc12,test_scaffolds
CC(C)NC(=O)CN1CCN(C(=O)c2ccncc2F)CC1,test_scaffolds
CCNC(=O)CNC(=O)c1cccc2ccc(C)nc12,test_scaffolds
CCN(Cc1cccs1)C(=O)c1ccncc1F,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)c3cccc4ccc(C)nc34)ccc21,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1ccncc1F,test_scaffolds
Cc1ccc2cccc(C(=O)NCC(=O)NC(C)(C)C)c2n1,test_scaffolds
CC(C)CNC(=O)N1CCCC(CC(=O)Nc2ccn(C)n2)C1,test_scaffolds
Cc1cccc2c(CC(=O)Oc3cccc(N4CCCC4=O)c3)c[nH]c12,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)Cc2c[nH]c3c(C)cccc23)cc1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1ccncc1F,test_scaffolds
O=C(NC1CC1)c1cccc(NC(=O)c2ccncc2F)c1,test_scaffolds
CCCNC(=O)c1cccc(C(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
Cc1cccc(N2CCN(C(=O)c3ccncc3F)CC2)c1,test_scaffolds
COc1ccccc1Oc1ccc(NC(=O)c2ccncc2F)cc1,test_scaffolds
Cc1ccc(CNC(=O)C2CCCN(C(=O)NCC(C)C)C2)cc1F,test_scaffolds
O=C(Oc1ccccc1C(F)(F)F)c1ccncc1F,test_scaffolds
CCCNC(=O)c1cccc(C(=O)NCC2(c3ccccc3)CC2)c1,test_scaffolds
Cc1cccc2c(CC(=O)NC(C(N)=O)c3ccccc3)c[nH]c12,test_scaffolds
CN(C(=O)c1ccncc1F)c1nc2ccccc2s1,test_scaffolds
Cc1nc(C2(NC(=O)c3ccncc3F)CCCC2)no1,test_scaffolds
CCCCN(CC)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
Cc1cccc2c(CC(=O)NCc3ccc(C(=O)N(C)C)cc3)c[nH]c12,test_scaffolds
O=C(NCCc1ccccn1)C1CN(Cc2ccccc2)CCO1,test_scaffolds
CC1CCCC(NC(=O)c2ccncc2F)C1C,test_scaffolds
CC(C(=O)NC1(C(N)=O)CCCCC1)c1ccsc1,test_scaffolds
COCCN(C(=O)c1ccncc1F)c1nc2ccccc2s1,test_scaffolds
CC(C(=O)Oc1cccc(S(C)(=O)=O)c1)c1ccsc1,test_scaffolds
COCc1cc(C(=O)Oc2cccc(S(C)(=O)=O)c2)ccc1F,test_scaffolds
CCCN(CCC)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
Cc1ccc(NC(=O)COC(=O)C(C)c2ccsc2)cc1,test_scaffolds
O=C(NCC(F)(F)F)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
Cc1ccc2cccc(C(=O)NCC(F)(F)F)c2n1,test_scaffolds
CCNC(=O)CN(CC)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
COCC(=O)NC(C(=O)Nc1ccc2nc(C)oc2c1)C(C)C,test_scaffolds
Cc1cccc(CNC(=O)C2CCCN(C(=O)NCC(C)C)C2)c1,test_scaffolds
Cc1ccc(CNC(=O)Cc2csc(-c3ccoc3)n2)s1,test_scaffolds
CC(c1ccccc1Cl)N1CCN(C(=O)c2ccncc2F)CC1,test_scaffolds
COc1nccc(N(C)C)c1NC(=O)C(C)c1ccsc1,test_scaffolds
CCCCN(C)C(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
CCCCN(C)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
CC(C)CNC(=O)N1CCCC(C(=O)NCc2cccc(F)c2)C1,test_scaffolds
CC(C)CNC(=O)N1CCCC(CC(=O)NCc2cccc(F)c2)C1,test_scaffolds
CC(C(=O)NC1CCC2(CC1)OCCO2)c1cccs1,test_scaffolds
CC(C(=O)NC1CCC2(CC1)OCCO2)c1ccsc1,test_scaffolds
COCCn1cc(NC(=O)C(C)Cc2ccccc2F)cn1,test_scaffolds
CCOC(=O)C1(NC(=O)C(C)c2ccsc2)CCCCC1,test_scaffolds
CC(C)CNC(=O)N1CCCC(C(=O)NCc2cccc(C#N)c2)C1,test_scaffolds
Cc1cccc2c(CC(=O)NC(C)c3ccc(C#N)cc3)c[nH]c12,test_scaffolds
CC(C)CNC(=O)N1CCCC(C(=O)NCc2ccc(C#N)cc2)C1,test_scaffolds
CN(Cc1ccc(-c2ccccc2)cc1)C(=O)c1ccncc1F,test_scaffolds
Cc1cccc2c(CC(=O)N(C)Cc3cccc(C#N)c3)c[nH]c12,test_scaffolds
CC(C(=O)Nc1cccc(OCCn2cccn2)c1)c1cccs1,test_scaffolds
Cc1cccc2c(CC(=O)N(C)Cc3ccc(C#N)cc3)c[nH]c12,test_scaffolds
CC(=O)NC1CCCN(C(=O)Cc2csc(-c3ccoc3)n2)C1,test_scaffolds
O=C(c1coc(-c2ccccc2)n1)N1CCOC2CCCCC21,test_scaffolds
COCc1ccccc1CNC(=O)Cc1c[nH]c2c(C)cccc12,test_scaffolds
Cc1cccc2c(CC(=O)NCc3cccc(C(N)=O)c3)c[nH]c12,test_scaffolds
CCC(C)C(NC(=O)c1ccc(OC)nn1)c1nc2ccccc2[nH]1,test_scaffolds
COCc1cc(C(=O)Oc2cccc(C(=O)NC3CC3)c2)ccc1F,test_scaffolds
CCN(C)C(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
CC(C)CCN(C)C(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
Cc1ccc2cccc(C(=O)N(C)CCC(C)C)c2n1,test_scaffolds
COCCN(CC(C)C)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
CCOCc1ccc(CNC(=O)Cc2c[nH]c3c(C)cccc23)cc1,test_scaffolds
Cc1cc(C)n(-c2ccccc2NC(=O)c2ccncc2F)n1,test_scaffolds
CC(C)(C)CCC(=O)Nc1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
O=C(Nc1ccc2oc(=O)[nH]c2c1)c1cnn(-c2ccc(F)cc2)n1,test_scaffolds
CN(CC1CC1)C(=O)CCSc1ccc2c(c1)OCCO2,test_scaffolds
COc1ccc(C(=O)N2CCC(C)Sc3ccc(Cl)cc32)nn1,test_scaffolds
COC(=O)c1cccc(OC)c1OC(=O)C(C)c1ccsc1,test_scaffolds
COc1ccc(C(=O)N(C2CC2)C2CCc3ccccc32)nn1,test_scaffolds
COc1ccc(C(=O)NCc2ccc(CN3CCCC3=O)cc2)nn1,test_scaffolds
Cc1noc(C2CCN(C(=O)C(C)c3ccsc3)CC2)n1,test_scaffolds
Cc1noc(C2CCN(C(=O)CCC=Cc3ccccc3)CC2)n1,test_scaffolds
CCC(CC(=O)Nc1cnn(C)c1)c1ccc(C)cc1,test_scaffolds
CCc1ccc(C(C)CC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CCN(CC)C(=O)C1(NC(=O)C(C)c2ccsc2)CCCCC1,test_scaffolds
COC(=O)Cc1csc(NC(=O)c2coc(-c3ccccc3)n2)n1,test_scaffolds
COc1ccc(C(=O)N(Cc2ccccc2)CC2CCCO2)nn1,test_scaffolds
COc1ccc(C(=O)NCC2(c3ccccc3OC)CCCC2)nn1,test_scaffolds
CC(NC(=O)c1ccncc1F)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
CCCNC(=O)c1cccc(C(=O)Oc2cccc(C(N)=O)c2)c1,test_scaffolds
O=C(Nc1ccccc1-n1cccn1)c1ccncc1F,test_scaffolds
CCC1CCCCC1NC(=O)c1ccncc1F,test_scaffolds
O=C(Nc1cccc(N2CCCS2(=O)=O)c1)c1ccncc1F,test_scaffolds
COC(=O)CCCN(C)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)Cc2c[nH]c3c(C)cccc23)c1,test_scaffolds
Cc1nc(C(=O)N2CCCCCC2c2ccncc2)c2ccccn12,test_scaffolds
CCc1ccc(CNC(=O)c2ccncc2F)s1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)Cc2c[nH]c3c(C)cccc23)cc1,test_scaffolds
CCN(CC)C(=O)CCCNC(=O)c1cccc2ccc(C)nc12,test_scaffolds
COCCCCNC(=O)c1cccc2ccc(C)nc12,test_scaffolds
COCc1cccc(CNC(=O)Cc2c[nH]c3c(C)cccc23)c1,test_scaffolds
COCC(=O)NC(C(=O)Nc1ccc2ncccc2c1)C(C)C,test_scaffolds
NC(=O)C1(NC(=O)c2ccncc2F)CCCCC1,test_scaffolds
Cc1ccc(CNC(=O)c2ccncc2F)s1,test_scaffolds
Cc1ccc2cccc(C(=O)NC3CCC4(CC3)OCCO4)c2n1,test_scaffolds
O=C(NCc1ccc(OC2CCCC2)nc1)c1ccncc1F,test_scaffolds
CC1CN(Cc2ccccc2NC(=O)c2ccncc2F)CC(C)O1,test_scaffolds
CC(C)CNC(=O)N1CCCC(C(=O)N(C)c2ccccn2)C1,test_scaffolds
Cc1ccc2cccc(C(=O)NCC(=O)NCC(F)(F)F)c2n1,test_scaffolds
CCn1cc(NC(=O)Cc2c[nH]c3c(C)cccc23)ccc1=O,test_scaffolds
Cc1ccc(NC(=O)C2CCN(C(=O)c3ccncc3F)CC2)nc1,test_scaffolds
O=C(Nc1ccc2oc(=O)[nH]c2c1)c1ccncc1F,test_scaffolds
O=C(Nc1ccc(Cl)c(C(=O)NC2CC2)c1)c1ccncc1F,test_scaffolds
O=C(Nc1ccc(Sc2nncs2)cc1)c1ccncc1F,test_scaffolds
O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccncc1F,test_scaffolds
CC(C(=O)NCCC(=O)NC1CCCCC1)c1cccs1,test_scaffolds
CC(C(=O)NCCC(=O)NC1CCCCC1)c1ccsc1,test_scaffolds
COCc1cc(C(=O)N(Cc2ccco2)CC2CCCO2)ccc1F,test_scaffolds
CCCNC(=O)CN(CCC)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
O=C(c1ccncc1F)N(C1CC1)C1CCc2ccccc21,test_scaffolds
COCCN(C)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
CCN(CCC(=O)OC)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
O=C(Nc1cccc2c1OCCO2)c1ccncc1F,test_scaffolds
Cn1cc(NC(=O)C2CC2c2ccccc2OC(F)(F)F)cn1,test_scaffolds
Cc1ccc(C(=O)Nc2cnn(C)c2)cc1NC(=O)Nc1ccccc1,test_scaffolds
CCC(C)NC(=O)CCNC(=O)c1cccc2ccc(C)nc12,test_scaffolds
CCCN(CC(=O)N(C)C)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
CC(C)CC(NC(=O)c1ccncc1F)c1cccs1,test_scaffolds
CCN(CC)C(=O)C1(NC(=O)c2ccncc2F)CCCCC1,test_scaffolds
CCOC1CCCN(C(=O)Cc2csc(-c3ccoc3)n2)C1,test_scaffolds
COc1ccc(C(=O)Nc2ccc3nc(C4CCCO4)[nH]c3c2)nn1,test_scaffolds
N#Cc1ccccc1Oc1ccc(NC(=O)c2ccncc2F)cc1,test_scaffolds
CCCC1CCC(NC(=O)c2ccncc2F)CC1,test_scaffolds
Cc1cc(Oc2ncccn2)ccc1NC(=O)C(C)c1cccs1,test_scaffolds
COc1ccc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)nn1,test_scaffolds
COc1ccc(OC(=O)Cc2csc(-c3ccoc3)n2)cc1F,test_scaffolds
COCc1cc(C(=O)Nc2cc(C)nc(C(C)C)n2)ccc1F,test_scaffolds
COCc1cc(C(=O)NC(C)c2cc(C)oc2C)ccc1F,test_scaffolds
Cc1cc(C(C)NC(=O)C(C)c2cccs2)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)C(C)c2ccsc2)c(C)o1,test_scaffolds
CC(C(=O)Nc1cccnc1-n1cncn1)c1cccs1,test_scaffolds
CC(Cc1ccccc1F)C(=O)Nc1cccnc1-n1cncn1,test_scaffolds
CCc1ccc(C(C)CC(=O)Nc2cccnc2-n2cncn2)cc1,test_scaffolds
COc1ccc(C(=O)N2CCC(c3cc4ccccc4[nH]3)CC2)nn1,test_scaffolds
CC(C(=O)N(C)C(C)c1ccncc1)c1cccs1,test_scaffolds
CC(C)(C)CCC(=O)NCc1cccc2cccnc12,test_scaffolds
O=C(NCc1cccc2cccnc12)c1coc(-c2ccccc2)n1,test_scaffolds
CSc1sc(NC(=O)c2coc(-c3ccccc3)n2)nc1C,test_scaffolds
COCc1cc(C(=O)NCc2cscn2)ccc1F,test_scaffolds
O=C(NCc1cscn1)c1coc(-c2ccccc2)n1,test_scaffolds
CC(=O)NC1CCN(C(=O)c2cccc(OC3CCCCC3)c2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)C(C)c1ccsc1,test_scaffolds
COc1ccncc1NC(=O)C(C)c1cccs1,test_scaffolds
CCC(=O)NC1CCCN(C(=O)Cc2csc(-c3ccoc3)n2)C1,test_scaffolds
CCNC(=O)c1cccc(OC(=O)C(C)c2ccsc2)c1,test_scaffolds
CCNC(=O)c1cccc(OC(=O)c2ccc(F)c(COC)c2)c1,test_scaffolds
CC(C(=O)Oc1cc(F)cc(F)c1)c1ccsc1,test_scaffolds
O=C(Cc1csc(-c2ccoc2)n1)Oc1cc(F)cc(F)c1,test_scaffolds
COc1ccc(N(C)C(=O)c2cnn(-c3ccc(F)cc3)n2)cn1,test_scaffolds
COc1ccc(N(C)C(=O)C(C)c2cccs2)cn1,test_scaffolds
COc1ccc(N(C)C(=O)C(C)c2ccsc2)cn1,test_scaffolds
COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(C)=O)nn1,test_scaffolds
CC(C(=O)Nc1ccnc(Sc2ccccn2)c1)c1ccsc1,test_scaffolds
CCCC(NC(=O)C(C)c1cccs1)c1nnc2ccccn12,test_scaffolds
Cc1ccc(CN(C(=O)c2ccncc2F)C(C)C)s1,test_scaffolds
CCOC1CCCN(C(=O)C2CN(Cc3ccccc3)CCO2)C1,test_scaffolds
Cc1cc(Oc2ncccn2)ccc1NC(=O)c1ccncc1F,test_scaffolds
CN(C(=O)C1CCCN(C(=O)COc2ccccc2)C1)C1CC1,test_scaffolds
N#Cc1ccc(Oc2ccc(NC(=O)c3ccncc3F)cc2)cc1,test_scaffolds
CCC(C)NC(=O)C(C)NC(=O)c1cccc2ccc(C)nc12,test_scaffolds
CC(c1ccncc1)N(C)C(=O)c1ccncc1F,test_scaffolds
CC(c1ccncc1)N(C)C(=O)C1CN(Cc2ccccc2)CCO1,test_scaffolds
COCC(=O)NC(C(=O)NCc1cccc2cccnc12)C(C)C,test_scaffolds
CCCN(C)C(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
COCCCCCNC(=O)c1cccc2ccc(C)nc12,test_scaffolds
Cn1ccnc1Sc1ccccc1NC(=O)c1ccncc1F,test_scaffolds
O=C(c1ccncc1F)N(CCN1CCOCC1)c1ccccc1,test_scaffolds
O=C(Nc1cccc(CN2CCCCC2=O)c1)c1ccncc1F,test_scaffolds
CCCN(CC(F)F)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
COc1ccc(CC(C)N(C)C(=O)c2nc(C)n3ccccc23)cc1,test_scaffolds
CCNC(=O)c1cccc(OC(=O)c2ccncc2F)c1,test_scaffolds
O=C(Nc1ccn(CCc2ccncc2)n1)c1ccncc1F,test_scaffolds
CC(=O)N1CCCc2cc(NC(=O)c3ccncc3F)ccc21,test_scaffolds
O=C(NCc1ccnc(OC2CCCCC2)c1)c1ccncc1F,test_scaffolds
CCCC(NC(=O)c1ccncc1F)c1nnc2ccccn12,test_scaffolds
CC1CCC(C)(NC(=O)c2ccncc2F)CC1,test_scaffolds
Cc1nonc1NC(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
CC(C(=O)Oc1ccc2c(c1)CCCC2=O)c1ccsc1,test_scaffolds
N#Cc1ccc(N2CCN(C(=O)c3ccncc3F)CC2)c(F)c1,test_scaffolds
CC(C)(C)CCC(=O)NCC(=O)Nc1cccc2cccnc12,test_scaffolds
Cc1cc(C#N)ccc1OC(=O)c1ccncc1F,test_scaffolds
CC(C)N(C(=O)C1CN(Cc2ccccc2)CCO1)c1cnn(C)c1,test_scaffolds
CC(C)C(NC(=O)c1ccncc1F)c1nnc2ccccn12,test_scaffolds
O=C(CC1CCCC1)NCCNC(=O)c1coc(-c2ccccc2)n1,test_scaffolds
CCCCNC(=O)C1(NC(=O)c2ccncc2F)CCCCC1,test_scaffolds
Cc1cccc2c(CC(=O)NCC(=O)N3CCc4ccccc43)c[nH]c12,test_scaffolds
CCCNC(=O)C1(NC(=O)c2ccncc2F)CCCCC1,test_scaffolds
Cc1cccc(NC(=O)CN(C)C(=O)c2cccc3ccc(C)nc23)n1,test_scaffolds
CN(CC(C)(C)C)C(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
Cc1ccc2cccc(C(=O)N(C)CC(C)(C)C)c2n1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)C(C)c2ccsc2)c(Cl)c1,test_scaffolds
CCN(C(=O)c1ccncc1F)C1CCCCC1C,test_scaffolds
O=C(Cc1csc(-c2ccoc2)n1)OCC(=O)N1CCCCCC1,test_scaffolds
Cc1cccc(NC(=O)COC(=O)C(C)c2ccsc2)c1,test_scaffolds
COc1ccc(C(=O)Nc2ccc(-c3nc(C4CC4)n[nH]3)cc2)nn1,test_scaffolds
CC(C(=O)OCC(=O)N1CCc2ccccc21)c1cccs1,test_scaffolds
O=C(Oc1ccccc1OCC(F)(F)F)c1ccncc1F,test_scaffolds
CCN(Cc1ccoc1)C(=O)C(C)c1cccs1,test_scaffolds
CCN(Cc1ccoc1)C(=O)C(C)c1ccsc1,test_scaffolds
CCN(Cc1ccoc1)C(=O)c1ccc(F)c(COC)c1,test_scaffolds
Cc1nc(C2CCN(C(=O)c3ccncc3F)CC2)no1,test_scaffolds
O=C(Oc1cccc(F)c1F)c1ccncc1F,test_scaffolds
CC(C(=O)NCCCc1cnn(C)c1)c1cccs1,test_scaffolds
COc1ccc(C(=O)NCC2(c3cccc(C)c3)CCCC2)nn1,test_scaffolds
CSc1ccc(NC(=O)C(C)c2cccs2)cn1,test_scaffolds
COc1ccc(C(=O)Nc2cnn(CC3CCCO3)c2)nn1,test_scaffolds
CC(C(=O)Nc1c(F)cccc1N1CCCC1)c1ccsc1,test_scaffolds
Cc1ccc2cccc(NC(=O)Cc3csc(-c4ccoc4)n3)c2n1,test_scaffolds
CCN(C(=O)C(C)c1cccs1)c1cccnc1,test_scaffolds
Cc1csc(C(C)NC(=O)C(C)c2ccsc2)n1,test_scaffolds
Cc1csc(C(C)NC(=O)CCC=Cc2ccccc2)n1,test_scaffolds
O=C(Cc1csc(-c2ccoc2)n1)Oc1cccc(F)c1F,test_scaffolds
O=C(CCN1C(=O)CCc2ccccc21)Nc1ccnc2ccnn12,test_scaffolds
CC(C(=O)Oc1ccc(S(=O)(=O)N(C)C)cc1)c1ccsc1,test_scaffolds
COCc1cc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)ccc1F,test_scaffolds
COCc1cc(C(=O)NC2COc3c(cccc3OC)C2)ccc1F,test_scaffolds
Cc1ccc(C(N)=O)cc1OC(=O)C(C)c1ccsc1,test_scaffolds
COCc1cc(C(=O)Oc2cc(C(N)=O)ccc2C)ccc1F,test_scaffolds
Cc1ccc(C(N)=O)cc1OC(=O)Cc1csc(-c2ccoc2)n1,test_scaffolds
Cc1ccncc1NC(=O)c1cnn(-c2ccc(F)cc2)n1,test_scaffolds
Cc1ncsc1CNC(=O)c1cnn(-c2ccc(F)cc2)n1,test_scaffolds
Cc1ncsc1CNC(=O)C(C)c1ccsc1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OC(=O)c2ccncc2F)cc1,test_scaffolds
Cc1ccc(CN(C)C(=O)C2CN(Cc3ccccc3)CCO2)s1,test_scaffolds
O=C(c1ccncc1F)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
CC(C)CNC(=O)N1CCCC(C(=O)Nc2ccc(F)cn2)C1,test_scaffolds
CC(C)CNC(=O)N1CCCC(C(=O)Nc2ccc(C#N)cn2)C1,test_scaffolds
CN(CC(F)F)C(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
CCCNC(=O)c1cccc(C(=O)Oc2cc(C(N)=O)ccc2C)c1,test_scaffolds
O=C(c1ccncc1F)N(Cc1c(F)cccc1F)C1CCCC1,test_scaffolds
O=C(NC(c1ccccc1)C1CCC1)c1ccncc1F,test_scaffolds
Cc1cccc2c(CC(=O)NCc3cc(F)ccc3F)c[nH]c12,test_scaffolds
CC(c1ccc(NC(=O)c2ccncc2F)cc1)N1CCOCC1,test_scaffolds
COCCCN(Cc1ccncc1)C(=O)c1ccncc1F,test_scaffolds
CCN(CC)S(=O)(=O)CCNC(=O)c1cccc2ccc(C)nc12,test_scaffolds
CCOC(=O)Nc1ccc(OC(=O)c2ccncc2F)cc1,test_scaffolds
CC(C)(C)n1cc(NC(=O)C2CN(Cc3ccccc3)CCO2)cn1,test_scaffolds
CCCCN(CCOC)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
Cc1ccc2cccc(C(=O)NCC(C)(C)NS(C)(=O)=O)c2n1,test_scaffolds
Cc1ccc(C(=O)NCCNC(=O)Cc2c[nH]c3c(C)cccc23)cc1,test_scaffolds
CCC(C)CN(C)C(=O)C1CCCN(C(=O)COc2ccccc2)C1,test_scaffolds
CCCCCS(=O)(=O)N1CCN(C(=O)c2ccncc2F)CC1,test_scaffolds
CN(CC1CCC1)C(=O)CCSc1ccc2c(c1)OCCCO2,test_scaffolds
CCCNC(=O)c1cccc(C(=O)NC(C)c2csc(CC)n2)c1,test_scaffolds
O=C(Nc1ccc(Cc2nnc3ccccn23)cc1)c1ccncc1F,test_scaffolds
NC(=O)c1ccn(-c2ccccc2NC(=O)c2ccncc2F)n1,test_scaffolds
Cc1cccc2c(CC(=O)NCc3cccc(OCC#N)c3)c[nH]c12,test_scaffolds
Cc1ccc2cccc(C(=O)NCCCOC(C)C)c2n1,test_scaffolds
Cc1noc(COC(=O)C2CCCN(C(=O)NCC(C)C)C2)n1,test_scaffolds
CC1CCC(Oc2cc(CNC(=O)c3ccncc3F)ccn2)CC1,test_scaffolds
CCOCC1CCCN(C(=O)C2CN(Cc3ccccc3)CCO2)C1,test_scaffolds
O=C(c1ccncc1F)N(CCc1cccc(F)c1)C1CC1,test_scaffolds
CCCNC(=O)c1cccc(C(=O)NCc2cc(C)oc2C)c1,test_scaffolds
CC=CCCNC(=O)c1cccc2ccc(C)nc12,test_scaffolds
O=C(NC1CCCN(c2ccccc2)C1)c1ccncc1F,test_scaffolds
COc1cc(F)ccc1N1CCN(C(=O)c2ccncc2F)CC1,test_scaffolds
CN(C(=O)c1ccncc1F)C1CCCN(c2ccccc2)C1,test_scaffolds
Cc1ccc2cccc(C(=O)N(CC3CC3)CC3CC3)c2n1,test_scaffolds
CCNC(=O)c1ccc(OC(=O)c2ccncc2F)cc1,test_scaffolds
CCSc1ccccc1OC(=O)c1ccncc1F,test_scaffolds
O=C(NC1CCCN(c2cccc(F)c2)C1)c1ccncc1F,test_scaffolds
CC(C)Oc1ccc(OC(=O)c2ccncc2F)cc1,test_scaffolds
Cc1ccc(F)c(N2CCCC(NC(=O)c3ccncc3F)C2)c1,test_scaffolds
Cc1cc(F)ccc1N1CCCC(NC(=O)c2ccncc2F)C1,test_scaffolds
COCC(=O)NC(C(=O)N1CC=C(c2cccs2)CC1)C(C)C,test_scaffolds
CC(C)(C)c1ccc(NC(=O)c2ccncc2F)nn1,test_scaffolds
CCC(NC(=O)C(C)c1ccsc1)c1nc(C)cs1,test_scaffolds
COc1ccc(C(=O)Nc2ccc(C(C)N3CCOCC3)cc2)nn1,test_scaffolds
O=C(NC1CCN(c2ccccc2)C1)c1coc(-c2ccccc2)n1,test_scaffolds
CC(C(=O)NC1CCc2ccc(F)cc21)c1cccs1,test_scaffolds
CCC1C(=O)NCCN1C(=O)C(C)c1ccsc1,test_scaffolds
CCCN(CC1CCCCO1)C(=O)C(C)c1cccs1,test_scaffolds
Cc1nn(C)c(NC(=O)CCC=Cc2ccccc2)c1C,test_scaffolds
COCc1cc(C(=O)Nc2nc3n(c2C#N)CCS3)ccc1F,test_scaffolds
CCOC(=O)Nc1ccc(OC(=O)C(C)c2ccsc2)cc1,test_scaffolds
COc1cccc(C2(CNC(=O)c3ccc(OC)nn3)CCCC2)c1,test_scaffolds
CC(C)(C)CCC(=O)Nc1cc(C2CC2)nn1-c1ncccn1,test_scaffolds
CC(C)c1cc(NC(=O)C(C)c2cccs2)n(-c2ncccn2)n1,test_scaffolds
COc1ccc(C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)nn1,test_scaffolds
COCc1cc(C(=O)Nc2cccc(-c3ncc(C)o3)c2)ccc1F,test_scaffolds
CC(C(=O)NC1CCN(c2ccccc2)C1=O)c1ccsc1,test_scaffolds
CC(C(=O)N(C)C1CCN(c2ccccc2)C1=O)c1ccsc1,test_scaffolds
CCN(C(=O)C(C)c1ccsc1)C1CCN(c2ccccc2)C1=O,test_scaffolds
CN(CC1CCC1)C(=O)CCN1C(=O)CCc2ccccc21,test_scaffolds
CCc1nc(C(C)NC(=O)c2ccc(F)c(COC)c2)cs1,test_scaffolds
CCc1nc(C(C)NC(=O)c2coc(-c3ccccc3)n2)cs1,test_scaffolds
O=C(COC(=O)Cc1csc(-c2ccoc2)n1)NC1CCCCC1,test_scaffolds
CCN(CC1CC1)C(=O)CCSc1ccc2c(c1)OCCO2,test_scaffolds
CC(C(=O)NC1CCN(c2ccccc2F)C1=O)c1ccsc1,test_scaffolds
CC1CCC(NC(=O)C(C)c2ccsc2)C(C)C1,test_scaffolds
CCCCC(COC)NC(=O)c1cccc2ccc(C)nc12,test_scaffolds
O=C(CCNC(=O)c1coc(-c2ccccc2)n1)Nc1ccccc1,test_scaffolds
C=CCCCN(C)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
O=C(NC(c1cccs1)c1cccs1)c1ccncc1F,test_scaffolds
CCCNC(=O)c1cccc(C(=O)NCC(C)c2cccs2)c1,test_scaffolds
CC(CNC(=O)C1CN(Cc2ccccc2)CCO1)c1cccs1,test_scaffolds
Cc1noc(COC(=O)CCN2C(=O)CCc3ccccc32)n1,test_scaffolds
COc1ccc(C(=O)OCc2nc(C)no2)nn1,test_scaffolds
CCCNC(=O)c1cccc(C(=O)NC(C)Cc2ccc(C)s2)c1,test_scaffolds
COc1ccc(C(=O)NCCCOC2CCCc3ccccc32)nn1,test_scaffolds
CCC(c1ccncc1)N(C)C(=O)c1ccncc1F,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2ccc(F)c(COC)c2)c1,test_scaffolds
CCC(c1ccncc1)N(CC)C(=O)c1ccncc1F,test_scaffolds
CC1CCN(C(=O)C2CN(Cc3ccccc3)CCO2)C(C)C1,test_scaffolds
CCC1CCCC(NC(=O)c2ccncc2F)C1,test_scaffolds
O=C(Nc1cc(F)c(F)c(F)c1)c1cccc2c1OCCO2,test_scaffolds
O=C(Nc1cc(F)c(F)c(F)c1)c1ccnc2ccccc12,test_scaffolds
O=C(CCOc1ccccc1)Nc1cc(F)c(F)c(F)c1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cc(F)c(F)c(F)c1,test_scaffolds
O=C(Nc1cc(F)c(F)c(F)c1)c1cccc(-n2cncn2)c1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1cc(F)c(F)c(F)c1,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1cc(F)c(F)c(F)c1,test_scaffolds
O=C(Nc1cc(F)c(F)c(F)c1)c1ncoc1C1CCCO1,test_scaffolds
O=C(Nc1cc(F)c(F)c(F)c1)c1cccc(-n2ccnc2)c1,test_scaffolds
O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
O=C(Nc1cc(F)c(F)c(F)c1)c1coc2ccccc12,test_scaffolds
O=C1COc2ccc(C(=O)Nc3cc(F)c(F)c(F)c3)cc2N1,test_scaffolds
O=C(Nc1cc(F)c(F)c(F)c1)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CCc1ccc(C(NC(=O)c2ccc(OC)nn2)C(C)(C)C)o1,test_scaffolds
COc1ccc(C(=O)Nc2cc(-c3ccccc3)nn2C(C)C)nn1,test_scaffolds
COCc1cc(C(=O)NCc2cc(C)oc2C)ccc1F,test_scaffolds
Cc1cc(CNC(=O)c2coc(-c3ccccc3)n2)c(C)o1,test_scaffolds
COc1ccc(C(=O)NCC(C)(C)c2cccs2)nn1,test_scaffolds
CC(C(=O)NC1CCCN(c2ccccc2)C1=O)c1ccsc1,test_scaffolds
Cc1nc(C(NC(=O)C(C)c2ccsc2)c2ccccc2F)no1,test_scaffolds
CC(C(=O)NC1CCCN(c2ccccc2)C1)c1ccsc1,test_scaffolds
CCN(C(=O)Cc1csc(-c2ccoc2)n1)C(C)c1cccnc1,test_scaffolds
COCc1csc(NC(=O)c2coc(-c3ccccc3)n2)n1,test_scaffolds
CCNC(=O)c1ccc(OC(=O)c2ccc(F)c(COC)c2)cc1,test_scaffolds
CC(C(=O)NC1(c2nccs2)CCCC1)c1cccs1,test_scaffolds
CC(C(=O)NC1CCCN(c2cccc(F)c2)C1)c1ccsc1,test_scaffolds
COCCCn1ccc(NC(=O)C(C)c2cccs2)n1,test_scaffolds
COc1ccc(C(=O)NC(Cc2ccccc2)c2cccs2)nn1,test_scaffolds
COc1cccc(N2CCCC(NC(=O)C(C)c3ccsc3)C2)c1,test_scaffolds
CC(C(=O)NC1CCN(c2cnn(C)c2)C1=O)c1ccsc1,test_scaffolds
CC(C(=O)Nc1ccn(CCC(N)=O)n1)c1cccs1,test_scaffolds
COc1ccc(C(=O)N2CC=C(c3cccs3)CC2)nn1,test_scaffolds
Cc1csc(CN(C)C(=O)c2cccc(OC3CCCCC3)c2)n1,test_scaffolds
Cc1csc(CN(C)C(=O)C(C)c2ccsc2)n1,test_scaffolds
Cc1csc(CN(C)C(=O)CCC=Cc2ccccc2)n1,test_scaffolds
O=C(Cc1csc(-c2ccoc2)n1)N1CCOc2cc(F)ccc21,test_scaffolds
CC(C(=O)NCc1ccnc(OCC(F)(F)F)c1)c1cccs1,test_scaffolds
CC(C(=O)NCCS(=O)(=O)c1ccccc1)c1ccsc1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)C(C)c2ccsc2)sc1C,test_scaffolds
O=C(Oc1cccc(-n2cccn2)c1)c1ccc(N2CCCC2=O)cc1,test_scaffolds
O=C(Oc1cccc(-n2cccn2)c1)C1CCN(c2ncccn2)CC1,test_scaffolds
O=C(Oc1cccc(-n2cccn2)c1)c1ccsc1,test_scaffolds
O=C(CC1CCCC1)Oc1cccc(-n2cccn2)c1,test_scaffolds
CC(Sc1nncn1C)C(=O)Oc1cccc(-n2cccn2)c1,test_scaffolds
COc1cc(CCNC(=O)c2ccc3nncn3c2)ccc1C,test_scaffolds
COc1cc(CCNC(=O)c2cnc(C)cn2)ccc1C,test_scaffolds
COc1cc(CCNC(=O)C(C)Cc2c(C)noc2C)ccc1C,test_scaffolds
COc1cc(CCNC(=O)c2ccccc2-n2cnnn2)ccc1C,test_scaffolds
COc1cc(CCNC(=O)C(C)Sc2nncn2C)ccc1C,test_scaffolds
COc1cc(CCNC(=O)C2COc3ccccc3O2)ccc1C,test_scaffolds
COc1cc(CCNC(=O)c2sccc2-n2cnnn2)ccc1C,test_scaffolds
COc1cc(CCNC(=O)CC2OC(=O)c3ccccc32)ccc1C,test_scaffolds
COc1cc(CCNC(=O)C2CCOC2)ccc1C,test_scaffolds
COc1cc(CCNC(=O)C2CCCO2)ccc1C,test_scaffolds
N#Cc1ccc(Oc2cccc(NC(=O)C3CC4CCC3O4)c2)nc1,test_scaffolds
N#Cc1ccc(Oc2cccc(NC(=O)c3ccon3)c2)nc1,test_scaffolds
CCC(=O)N1CCCC(C(=O)NC2CCCC2Cc2ccccc2)C1,test_scaffolds
Cc1cc(C(=O)NC2CCCC2Cc2ccccc2)on1,test_scaffolds
O=C1CC(C(=O)NC2CCCC2Cc2ccccc2)c2ccccc2N1,test_scaffolds
CC1CN(Cc2cccc(NC(=O)c3ccsc3)c2)CC(C)O1,test_scaffolds
CC1(C)C(NC(=O)Cn2nc3ccccn3c2=O)C2CCOC21,test_scaffolds
CC1(C)C(NC(=O)c2cccc(CN3CCCC3=O)c2)C2CCOC21,test_scaffolds
CC1(C)C(NC(=O)Cc2cn3ccsc3n2)C2CCOC21,test_scaffolds
Cc1nc(-c2cnn(C)c2)sc1C(=O)NC1C2CCOC2C1(C)C,test_scaffolds
Cc1nc2cc(C(=O)NC3C4CCOC4C3(C)C)ccc2n1C,test_scaffolds
CC1(C)C(NC(=O)c2cccnc2N2CCCCC2)C2CCOC21,test_scaffolds
CC1(C)C(NC(=O)c2ccc(NC(=O)C3CC3)cc2)C2CCOC21,test_scaffolds
CCC(OC1CCCC1)C(=O)NC1C2CCOC2C1(C)C,test_scaffolds
CC1(C)C(NC(=O)C2CN(Cc3ccccc3)CCO2)C2CCOC21,test_scaffolds
CC1(C)C(NC(=O)CCCOCc2ccccc2)C2CCOC21,test_scaffolds
CC1CC1C(=O)Nc1ccc(C(=O)NC2C3CCOC3C2(C)C)cc1,test_scaffolds
Cc1ccc(N2CC(C(=O)NC3C4CCOC4C3(C)C)CC2=O)cc1,test_scaffolds
CC1(C)C(NC(=O)Cn2nc3n(c2=O)CCCCC3)C2CCOC21,test_scaffolds
CC1(C)C(NC(=O)c2cc(=O)c3ccccc3o2)C2CCOC21,test_scaffolds
Cc1nc(-c2ccco2)ccc1C(=O)NC1C2CCOC2C1(C)C,test_scaffolds
Cn1cc(-c2nc(C(=O)NC3C4CCOC4C3(C)C)cs2)cn1,test_scaffolds
CCOC(C)c1noc(CSc2ccc3ccccc3n2)n1,test_scaffolds
CCOC(C)c1noc(CSc2nnc(C(F)(F)F)n2N)n1,test_scaffolds
CCOC(C)c1noc(CSc2nnc(C(C)(C)C)n2N)n1,test_scaffolds
CCOC(C)c1noc(CSc2nnc(-c3cccs3)o2)n1,test_scaffolds
CCOC(C)c1noc(COc2ccc(-c3nnco3)cc2)n1,test_scaffolds
CCOc1ccc2c(c1)CC(C(=O)NC1C3CCOC3C1(C)C)CO2,test_scaffolds
CCOC(C)c1noc(Cn2cnc3sc(CC)cc3c2=O)n1,test_scaffolds
CCOC(C)c1noc(COc2nnc(-c3ccccc3)o2)n1,test_scaffolds
Cn1c(=O)ccn(CC(=O)NC2C3CCOC3C2(C)C)c1=O,test_scaffolds
CCOC(C)c1noc(CSc2nnc(C)n2CC)n1,test_scaffolds
CCOC(C)c1noc(CSc2ccnc3ccccc23)n1,test_scaffolds
CCOC(C)c1noc(CSc2nnc(N)n2C(C)C)n1,test_scaffolds
CCOC(C)c1noc(Cn2cnc3cc(F)c(F)cc3c2=O)n1,test_scaffolds
Cc1cccc(C(C)CNC(=O)CCc2nc(C3CC3)no2)c1,test_scaffolds
CCC(C)NC(=O)CCc1ccnc2ccccc12,test_scaffolds
O=C(c1cccc(Oc2cnccn2)c1)N1CCc2ccccc2C1,test_scaffolds
Cc1cccc(C(C)CNC(=O)c2ccc3nncn3c2)c1,test_scaffolds
O=C(Nc1cccc2ccccc12)c1cccc(-n2cccn2)n1,test_scaffolds
Cc1cccc(C(C)CNC(=O)CSc2nncn2C(C)C)c1,test_scaffolds
Cc1cccc(C(C)CNC(=O)c2cnc(C)cn2)c1,test_scaffolds
O=C(NCc1ccccn1)c1cccc(Oc2cnccn2)c1,test_scaffolds
O=C(NCc1cccnc1)c1cccc(Oc2cnccn2)c1,test_scaffolds
O=C(OCc1ccccn1)c1cccc(-n2cccn2)n1,test_scaffolds
O=C(NC1CCCC1)c1cccc(-n2cccn2)n1,test_scaffolds
O=C(NC1CCCC1)c1cccc(Oc2cnccn2)c1,test_scaffolds
Cc1cccc(C(C)CNC(=O)C(C)Sc2nncn2C)c1,test_scaffolds
O=C(NC1CCCc2ccccc21)c1cccc(-n2cccn2)n1,test_scaffolds
O=C(CCc1cc(Cl)cs1)N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1cccc(C(C)CNC(=O)c2sccc2-n2cnnn2)c1,test_scaffolds
O=C(Nc1nnc(C2CC2)s1)c1cccc(-n2cccn2)n1,test_scaffolds
O=C(OCCCc1ccncc1)c1cccc(-n2cccn2)n1,test_scaffolds
O=C(Nc1ccc2c(c1)CCC2)c1cccc(-n2cccn2)n1,test_scaffolds
O=C(NCC1(c2ccccc2Br)CC1)C1CCOCC1,test_scaffolds
CCn1cc(C(=O)NCC2(c3ccccc3Br)CC2)cn1,test_scaffolds
CNC(=O)c1cc(C)ccc1NC(=O)c1cccc2c1OCCO2,test_scaffolds
CNC(=O)c1cc(C)ccc1NC(=O)CCCc1ccc(OC)cc1,test_scaffolds
CNC(=O)c1cc(C)ccc1NC(=O)CCOc1c(C)cccc1C,test_scaffolds
O=C(CCc1cc(Cl)cs1)Nc1ccccc1C(=O)NC1CC1,test_scaffolds
CNC(=O)c1cc(C)ccc1NC(=O)CCOc1ccccc1,test_scaffolds
CNC(=O)c1cc(C)ccc1NC(=O)Cn1ccc2ccccc21,test_scaffolds
CNC(=O)c1cc(C)ccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
CNC(=O)c1cc(C)ccc1NC(=O)c1cc2ccc(C)cc2nc1C,test_scaffolds
CNC(=O)c1cc(C)ccc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
CNC(=O)c1cc(C)ccc1NC(=O)CCOc1ccc(F)cc1,test_scaffolds
CNC(=O)c1cc(C)ccc1NC(=O)c1cccc2ncccc12,test_scaffolds
CNC(=O)c1cc(C)ccc1NC(=O)CCOc1cc(C)ccc1C,test_scaffolds
COC(=O)c1sccc1NC(=O)c1cccc(-n2cccn2)n1,test_scaffolds
O=C(CCc1cc(Cl)cs1)NCCc1nc2ccccc2[nH]1,test_scaffolds
O=C(NCCCOCC1CCOCC1)c1cc2c(s1)CCCC2,test_scaffolds
N#Cc1cccc(C(=O)NCCCOCC2CCOCC2)c1,test_scaffolds
O=C(NCCCOCC1CCOCC1)c1c(F)cccc1F,test_scaffolds
Cc1cc(C)cc(C(=O)NCCCOCC2CCOCC2)c1,test_scaffolds
O=C(NCCCOCC1CCOCC1)c1ccc(F)cc1F,test_scaffolds
O=C(NCCCOCC1CCOCC1)c1ccccc1O,test_scaffolds
O=C(NCCCOCC1CCOCC1)c1ccc2nncn2c1,test_scaffolds
O=C(NCCCOCC1CCOCC1)c1ccc(F)cc1Cl,test_scaffolds
Cc1ccc(C(=O)NCCCOCC2CCOCC2)cc1Cl,test_scaffolds
Cc1ccc(F)c(C(=O)NCCCOCC2CCOCC2)c1,test_scaffolds
Cc1ccc(C(=O)NCCCOCC2CCOCC2)c(O)c1,test_scaffolds
O=C(NCCCOCC1CCOCC1)c1c(F)cccc1Cl,test_scaffolds
N#Cc1ccc(C(=O)NCCCOCC2CCOCC2)cc1,test_scaffolds
Cc1cc(C(=O)NCCCOCC2CCOCC2)ccc1F,test_scaffolds
Cc1ccccc1C(=O)NCCCOCC1CCOCC1,test_scaffolds
Cn1cccc1C(=O)NC(C)(C)c1cccc(Cl)c1,test_scaffolds
O=C(NCCCOCC1CCOCC1)c1cc(F)ccc1F,test_scaffolds
COC(=O)C1CC1C(=O)NC(C)(C)c1cccc(Cl)c1,test_scaffolds
O=C(NCCCOCC1CCOCC1)c1cccc(F)c1F,test_scaffolds
CCC(=O)N1CCCC(C(=O)NC(C)(C)c2cccc(Cl)c2)C1,test_scaffolds
CC(C)(NC(=O)Cn1nc2ccccn2c1=O)c1cccc(Cl)c1,test_scaffolds
Cc1ccc(C(=O)NCCCOCC2CCOCC2)c(C)c1,test_scaffolds
CC(C)(NC(=O)C1CCCN(C(=O)C2CC2)C1)c1cccc(Cl)c1,test_scaffolds
CC(OCC1CCCO1)C(=O)NC(C)(C)c1cccc(Cl)c1,test_scaffolds
CC(C)N(C(=O)c1cnn(-c2ccccc2Cl)c1)C1CCOCC1,test_scaffolds
Cn1c(=O)ccn(CC(=O)NC(C)(C)c2cccc(Cl)c2)c1=O,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NC(C)(C)c2cccc(Cl)c2)cc1,test_scaffolds
CC(C)N(C(=O)CC1OCCc2ccccc21)C1CCOCC1,test_scaffolds
CC(C)N(C(=O)c1cnn(-c2ccccc2F)c1)C1CCOCC1,test_scaffolds
CCn1c(C(=O)N(C(C)C)C2CCOCC2)cc2ccccc21,test_scaffolds
Cc1ccc(-c2nc(C(=O)N(C(C)C)C3CCOCC3)cs2)o1,test_scaffolds
CC(C)N(C(=O)c1cnn(-c2ccccc2)c1)C1CCOCC1,test_scaffolds
CC(C)N(C(=O)C1CC=CCC1)C1CCOCC1,test_scaffolds
CC(C)N(C(=O)c1cnn(-c2ccc(Cl)cc2)c1)C1CCOCC1,test_scaffolds
CC(C)N(C(=O)c1cc2ccccc2n1C)C1CCOCC1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)N(C(C)C)C3CCOCC3)cn2)n1,test_scaffolds
CC(C)N(C(=O)CCC1Cc2ccccc2NC1=O)C1CCOCC1,test_scaffolds
CC(C)N(C(=O)CCN1C(=O)COc2ccccc21)C1CCOCC1,test_scaffolds
CC(C)N(C(=O)c1cc2ccccc2oc1=O)C1CCOCC1,test_scaffolds
Cc1nn(CC(=O)N(C(C)C)C2CCOCC2)c(C)c1Cl,test_scaffolds
CC(C)N(C(=O)CCCc1cccs1)C1CCOCC1,test_scaffolds
Cc1cc(C)n(C(C)C(=O)N(C(C)C)C2CCOCC2)n1,test_scaffolds
CC(C)N(C(=O)Cn1ccc(=O)n(C)c1=O)C1CCOCC1,test_scaffolds
CC(C)N(C(=O)c1cnc(-c2ccsc2)s1)C1CCOCC1,test_scaffolds
Cc1ccccc1C1CC(C)N(C(=O)c2ccc3ncccc3c2)C1,test_scaffolds
CC(C)N(C(=O)c1ccc2c(c1)nnn2C)C1CCOCC1,test_scaffolds
CC(C)N(C(=O)Cc1coc(-c2cccs2)n1)C1CCOCC1,test_scaffolds
CC(C)N(C(=O)c1cnn(-c2cccc(Cl)c2)c1)C1CCOCC1,test_scaffolds
Cc1ccccc1-n1ncc(C(=O)N(C(C)C)C2CCOCC2)c1C,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)N(C(C)C)C1CCOCC1,test_scaffolds
CC(C)N(C(=O)c1csc(-c2ccco2)n1)C1CCOCC1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N(C(C)C)C3CCOCC3)cc2c1,test_scaffolds
CC(C)N(C(=O)c1ccc2c(c1)CCCC2)C1CCOCC1,test_scaffolds
Cc1ccccc1C1CC(C)N(C(=O)CSc2nncs2)C1,test_scaffolds
Cc1ccccc1C1CC(C)N(C(=O)c2occc2C)C1,test_scaffolds
Cc1oc(-c2cccs2)nc1CC(=O)N(C(C)C)C1CCOCC1,test_scaffolds
CC(C)N(C(=O)CCc1ccc2c(c1)OCCCO2)C1CCC1,test_scaffolds
CC(C)N(C(=O)c1ccc(CNC(=O)C2CCCC2)cc1)C1CCC1,test_scaffolds
COc1cccc(SCC(=O)N(C(C)C)C2CCC2)c1,test_scaffolds
CC(=O)N1CCc2cc(C(=O)N(C(C)C)C3CCC3)ccc21,test_scaffolds
Cc1sc2ncn(CCC(=O)N(C(C)C)C3CCC3)c(=O)c2c1C,test_scaffolds
CC(C)N(C(=O)CSc1ccc(F)c(F)c1)C1CCC1,test_scaffolds
Cc1nc2ncnn2c(C)c1CCC(=O)N(C(C)C)C1CCC1,test_scaffolds
Cc1ccccc1SCC(=O)N(C(C)C)C1CCC1,test_scaffolds
Cc1cc(C)n2nc(C(=O)N(C(C)C)C3CCC3)nc2n1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CC(c2ccccc2C)CC1C,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)N(C(C)C)C3CCC3)s2)o1,test_scaffolds
CC(C)N(C(=O)c1cc(Br)cn1C)C1CCC1,test_scaffolds
CC(C)N(C(=O)Cn1cnc2c(oc3ccccc32)c1=O)C1CCC1,test_scaffolds
CC(C)N(C(=O)CSc1ccccc1F)C1CCC1,test_scaffolds
CC(C)N(C(=O)COc1ccc2ccc(=O)oc2c1)C1CCC1,test_scaffolds
CC(C)N(C(=O)CSc1ccc(C#N)cc1)C1CCC1,test_scaffolds
CC(C)N(C(=O)c1cnn(-c2ccccc2)n1)C1CCC1,test_scaffolds
Cc1ccnc2nc(C(=O)N(C(C)C)C3CCC3)nn12,test_scaffolds
CC(C)N(C(=O)c1nc2ncc(Br)cn2n1)C1CCC1,test_scaffolds
CC(C)N(C(=O)c1ccc(-c2ccco2)[nH]c1=O)C1CCC1,test_scaffolds
CC(C)N(C(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C1CCC1,test_scaffolds
COc1ccc(C2CC(C)N(C(=O)COCc3nc(C)no3)C2)cc1,test_scaffolds
CC(C)N(C(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)C1CCC1,test_scaffolds
CC(C)N(C(=O)c1ccc(-n2cccc2)cc1)C1CCC1,test_scaffolds
Cc1nc2nc(N)nn2c(C)c1CCC(=O)N(C(C)C)C1CCC1,test_scaffolds
CCc1[nH]c(C(=O)N(C(C)C)C2CCC2)c(C)c1C(=O)OC,test_scaffolds
CC(C)N(C(=O)c1nn(C(C)C)c(=O)c2ccccc12)C1CCC1,test_scaffolds
CC1Oc2c(cccc2C(=O)N(C(C)C)C2CCC2)NC1=O,test_scaffolds
CCC(=O)N1CCc2cc(C(=O)N(C(C)C)C3CCC3)ccc21,test_scaffolds
CC(C)N(C(=O)c1cccc(NC(=O)c2cccnc2)c1)C1CCC1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N(C(C)C)C2CCC2)c1C,test_scaffolds
CC(C)N(C(=O)c1ccc2c(c1)NC(=O)CS2)C1CCC1,test_scaffolds
CC(C)N(C(=O)CC1CCOc2ccccc21)C1CCC1,test_scaffolds
CC(C)N(C(=O)c1cccc2c1OCC(=O)N2)C1CCC1,test_scaffolds
COc1ccc(SC(C)C(=O)N(C(C)C)C2CCC2)cc1,test_scaffolds
CC(C)N(C(=O)CCn1cnc2sccc2c1=O)C1CCC1,test_scaffolds
CSc1nc2nc(C)c(CC(=O)N(C(C)C)C3CCC3)c(C)n2n1,test_scaffolds
CC(C)N(C(=O)CCc1nc(-c2ccncc2)no1)C1CCC1,test_scaffolds
CC(C)N(C(=O)c1cnn(-c2ccc(F)cc2)n1)C1CCC1,test_scaffolds
CC(C)N(C(=O)CCCn1nnc(-c2ccccc2)n1)C1CCC1,test_scaffolds
CC(=O)Nc1ccc(SC(C)C(=O)N(C(C)C)C2CCC2)cc1,test_scaffolds
CC1CN(Cc2ccc(C(=O)N(C(C)C)C3CCC3)cc2)CC(C)O1,test_scaffolds
CC(C)N(C(=O)c1cccc(OCC2CCCO2)c1)C1CCC1,test_scaffolds
COc1ccc(C2CC(C)N(C(=O)c3ccc4ncccc4c3)C2)cc1,test_scaffolds
CC(Sc1ccccc1)C(=O)N(C(C)C)C1CCC1,test_scaffolds
CC1Sc2ccc(C(=O)N(C(C)C)C3CCC3)cc2NC1=O,test_scaffolds
COc1ccc(C2CC(C)N(C(=O)CCn3ccccc3=O)C2)cc1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CC(c2ccc(OC)cc2)CC1C,test_scaffolds
COc1ccc(C2CC(C)N(C(=O)CCn3cc(C)cn3)C2)cc1,test_scaffolds
COc1ccc(C2CC(C)N(C(=O)c3ccco3)C2)cc1,test_scaffolds
CCCOCC(=O)NC(c1cccs1)c1cccs1,test_scaffolds
COCCCC(=O)NC(c1cccs1)c1cccs1,test_scaffolds
CC(=O)NC(C)C(=O)NC(c1cccs1)c1cccs1,test_scaffolds
COC(C)C(=O)NC(c1cccs1)c1cccs1,test_scaffolds
COCCC(=O)NC(c1cccs1)c1cccs1,test_scaffolds
CCOCCC(=O)NC(c1cccs1)c1cccs1,test_scaffolds
C#CCN1CCC(C(=O)NC(c2cccs2)c2cccs2)CC1,test_scaffolds
CCC(=O)NC(c1cccs1)c1cccs1,test_scaffolds
O=C(NC(c1cccs1)c1cccs1)C1CCC1,test_scaffolds
Cc1ccc(CC(=O)NC(c2cccs2)c2cccs2)cn1,test_scaffolds
CC(=O)N1CCC(C(=O)NC(c2cccs2)c2cccs2)CC1,test_scaffolds
CC(=O)N(C)CC(=O)NC(c1cccs1)c1cccs1,test_scaffolds
CN(C)S(=O)(=O)c1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,test_scaffolds
CC1CC1C(=O)N1CCCc2ccc(S(=O)(=O)N(C)C)cc21,test_scaffolds
CNC(=O)c1cc(C)ccc1NC(=O)C1Oc2ccccc2C1C,test_scaffolds
CNC(=O)c1cc(C)ccc1NC(=O)CCOc1cc(C)cc(C)c1,test_scaffolds
CNC(=O)c1cc(C)ccc1NC(=O)CCc1c(C)noc1C,test_scaffolds
COc1cc(CN(C)C(=O)C2CC2)c(SC)cc1OC,test_scaffolds
COc1cc(CN(C)C(=O)C2CC2C)c(SC)cc1OC,test_scaffolds
O=C(NC(c1ccc(Cl)cc1)C(F)(F)F)C1CC1,test_scaffolds
Cc1cc(C(=O)N2CCCc3ccc(S(=O)(=O)N(C)C)cc32)on1,test_scaffolds
O=C(Cn1cnnn1)N1CCCN(Cc2ccccc2)c2ccccc21,test_scaffolds
CC(CNC(=O)c1ccc(F)nc1)c1cccs1,test_scaffolds
CC(CNC(=O)c1cccc(-n2cccn2)c1)c1cccs1,test_scaffolds
CC(CNC(=O)c1cccc(C(=O)N(C)C)c1)c1cccs1,test_scaffolds
CC(CNC(=O)c1cccnc1OCC(F)(F)F)c1cccs1,test_scaffolds
CC(CNC(=O)CCc1cccnc1)c1cccs1,test_scaffolds
COCc1ccc(C(=O)NCC(C)c2cccs2)cc1,test_scaffolds
COc1cc(C(=O)NCC(C)c2cccs2)ccc1OC(F)F,test_scaffolds
CC(CNC(=O)c1cnn(-c2ccc(F)cc2)n1)c1cccs1,test_scaffolds
COc1cc(OC)cc(C(=O)NCC(C)c2cccs2)c1,test_scaffolds
CC(=O)c1ccc(C(=O)NCC(C)c2cccs2)cc1,test_scaffolds
CC(CNC(=O)c1cccc(OCC(N)=O)c1)c1cccs1,test_scaffolds
COCc1cccc(C(=O)NCC(C)c2cccs2)c1,test_scaffolds
CC(CNC(=O)c1ccc(N2CCCCC2=O)cc1)c1cccs1,test_scaffolds
CC(CNC(=O)c1ccc(C#N)cc1)c1cccs1,test_scaffolds
CC(CNC(=O)c1ccc(N(C)C)cc1)c1cccs1,test_scaffolds
CCc1ccc(C(=O)NCC(C)c2cccs2)o1,test_scaffolds
CC(CNC(=O)c1ccc(Cn2cccn2)cc1)c1cccs1,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)NCC(C)c1cccs1,test_scaffolds
CC(CNC(=O)c1ccc(F)cc1)c1cccs1,test_scaffolds
Cc1nc(C(=O)N(C)C)ccc1C(=O)NCC(C)c1cccs1,test_scaffolds
CC1Oc2c(cccc2C(=O)NCC(C)c2cccs2)NC1=O,test_scaffolds
CC(CNC(=O)CCCc1ccccn1)c1cccs1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)NCC(C)c2cccs2)c1,test_scaffolds
CC(CNC(=O)c1ccn(-c2ccccc2F)n1)c1cccs1,test_scaffolds
COc1ncccc1C(=O)NCC(C)c1cccs1,test_scaffolds
CC(CNC(=O)c1ccccc1SCC(N)=O)c1cccs1,test_scaffolds
CC(=O)NCc1ccc(C(=O)NCC(C)c2cccs2)cc1,test_scaffolds
CCOc1cc(C(=O)NCC(C)c2cccs2)ccc1OC,test_scaffolds
Cc1cc(C(=O)NCC(C)c2cccs2)c(C)o1,test_scaffolds
CC(CNC(=O)c1ccccc1F)c1cccs1,test_scaffolds
CCN(CC)C(=O)c1ccc(C(=O)NCC(C)c2cccs2)cc1,test_scaffolds
COC(=O)c1cccc(C(=O)NCC(C)c2cccs2)c1,test_scaffolds
CC(C)Oc1ccc(C(=O)NCC(C)c2cccs2)cn1,test_scaffolds
CC(C)C(=O)Nc1ccc(C(=O)NCC(C)c2cccs2)cc1,test_scaffolds
CC(CNC(=O)CCn1nnc2ccccc2c1=O)c1cccs1,test_scaffolds
CC(CNC(=O)C1CCOCC1)c1cccs1,test_scaffolds
CC(CNC(=O)c1cc(F)ccc1F)c1cccs1,test_scaffolds
CC(CNC(=O)c1cccc(S(C)(=O)=O)c1)c1cccs1,test_scaffolds
CC(CNC(=O)c1cccc(N(C)C)c1)c1cccs1,test_scaffolds
CC(CNC(=O)c1cccc(F)c1)c1cccs1,test_scaffolds
COCc1ccccc1C(=O)NCC(C)c1cccs1,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)NCC(C)c1cccs1,test_scaffolds
CC(CNC(=O)c1cccc(C#N)c1)c1cccs1,test_scaffolds
CC(CNC(=O)c1ccn(-c2cccc(F)c2)n1)c1cccs1,test_scaffolds
CC(CNC(=O)C1CCN(C(=O)c2ccoc2)CC1)c1cccs1,test_scaffolds
CC(CNC(=O)Cn1nnc2ccccc2c1=O)c1cccs1,test_scaffolds
COc1cccc(Oc2ncccc2CNC(=O)c2cccc(C)n2)c1,test_scaffolds
CC(CNC(=O)c1ccc(OCC(F)(F)F)nc1)c1cccs1,test_scaffolds
CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)c1cccs1,test_scaffolds
CC(CNC(=O)c1ccccc1S(C)(=O)=O)c1cccs1,test_scaffolds
COc1cccc(Oc2ncccc2CNC(=O)c2ccccn2)c1,test_scaffolds
COc1cccc(Oc2ncccc2CNC(=O)c2ccco2)c1,test_scaffolds
CC(CNC(=O)c1ncoc1-c1cccs1)c1cccs1,test_scaffolds
Cc1ccc(C(=O)NCC(C)c2cccs2)c(C)n1,test_scaffolds
CC(CNC(=O)c1ccn(-c2ccc(F)cc2)n1)c1cccs1,test_scaffolds
CC(CNC(=O)CN1C(=O)CSc2ccccc21)c1cccs1,test_scaffolds
CCOc1ccc(C(=O)NCC(C)c2cccs2)cc1OC,test_scaffolds
COC(=O)c1ccc(C(=O)NCC(C)c2cccs2)cc1,test_scaffolds
CC(CNC(=O)c1cc(F)cc(F)c1)c1cccs1,test_scaffolds
CC(CNC(=O)c1ccc(F)cc1F)c1cccs1,test_scaffolds
COc1ccc(C(=O)NCC(C)c2cccs2)cc1OC,test_scaffolds
CC(=O)c1cc(F)ccc1OCC(=O)NCc1cccs1,test_scaffolds
CC(=O)c1cc(F)ccc1OCC(=O)N1CCCCC1,test_scaffolds
CC(=O)c1cc(F)ccc1OCC(=O)N1C(C)CCCC1C,test_scaffolds
Cc1nc(SCC(=O)Nc2nccs2)c2ccccc2n1,test_scaffolds
CC(CC(=O)OCC(=O)N1CCOCC1)c1ccccc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)CSc1nnc(-c2cccs2)n1N,test_scaffolds
CC1CCN(C(=O)COc2ccc(CO)cc2)CC1,test_scaffolds
Cc1cc(C)c(NC(=O)c2n[nH]c(=O)c3ccccc23)c(C)c1,test_scaffolds
Cc1cc(C)c(NC(=O)CCOc2ccccc2F)c(C)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CC1CCCN(C(=O)C(O)(c2ccccc2)c2ccccc2)C1,test_scaffolds
COc1ccc(OCCC(=O)Oc2ccccc2F)cc1,test_scaffolds
COc1ccc(OCCC(=O)Oc2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(OCCC(=O)Oc2ccccc2)cc1,test_scaffolds
CCN(CC)C(=O)C1CCCN1S(=O)(=O)c1ccccc1F,test_scaffolds
COc1ccc(OCCC(=O)Oc2cccc(F)c2)cc1,test_scaffolds
Cc1noc(C)c1C(C)C(=O)NCC(C)Oc1ccccc1Cl,test_scaffolds
Cc1ccc(C(=O)N2CCN(CCc3ccccn3)CC2)s1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2ccnc(C)c2)c1,test_scaffolds
Cc1cc(NC(=O)CCNS(=O)(=O)c2ccccc2)ccn1,test_scaffolds
CCC(Cc1ccc(C)cc1)N(C)C(=O)c1cnccn1,test_scaffolds
CCCCc1nnc(NC(=O)Cn2cnnn2)s1,test_scaffolds
O=C(Oc1ccc2ccc(=O)oc2c1)C1CCCO1,test_scaffolds
CCCc1cc(=O)oc2cc(OC(=O)C3CCCO3)ccc12,test_scaffolds
COc1cccc(C(=O)NCCn2c(C)nc3ccccc32)c1O,test_scaffolds
Cc1cccc(C(=O)NCCn2c(C)nc3ccccc32)c1O,test_scaffolds
Cc1cc(NC(=O)Cn2c(=O)cnc3ccccc32)ccn1,test_scaffolds
Cc1cc(NC(=O)c2cc(Cl)c3c(c2)OCO3)ccn1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccnc(C)c2)c(C)c1,test_scaffolds
CC(C)NC(=O)c1occc1CSc1ccccc1,test_scaffolds
COc1cccc(C(=O)N2CCN(CCc3ccccc3)CC2)c1O,test_scaffolds
O=C(c1cccc(O)c1)N1CCN(CCc2ccccc2)CC1,test_scaffolds
C=CCN(C(=O)CCC)c1nc(-c2ccccc2)cs1,test_scaffolds
Cc1ncsc1CCOC(=O)c1ccc2ccccc2n1,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(F)c2)c(OC)c1OC,test_scaffolds
Cc1cccc(CCCOC(=O)c2ccc3ccccc3n2)n1,test_scaffolds
Cc1cccc(CCCOC(=O)c2cc3ccccc3oc2=O)n1,test_scaffolds
COc1ccc(CNC(=O)Cc2c(C)nn(C)c2C)c(OC)c1OC,test_scaffolds
CC(C)N(CC(N)=O)C(=O)c1occc1CSc1ccccc1,test_scaffolds
CCC1CCC(NC(=O)c2cn(Cc3ccccc3)nn2)CC1,test_scaffolds
Cc1ccc(Cn2nccc2NC(=O)CCc2cccc(F)c2)o1,test_scaffolds
O=C(NCc1ccccc1)Nc1nnc(-c2ccccc2)s1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1NC(=O)NC(C1CC1)C1CC1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2ccc(C#N)cc2)c1,test_scaffolds
CC(CNC(=O)Nc1nnc(C(F)(F)F)s1)N1CCOCC1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)N1CCCC1c1ccccc1,test_scaffolds
COc1cc(CC(=O)NCc2nc3ccccc3n2C)ccc1C,test_scaffolds
O=S(=O)(NCCc1nnc2ccccn12)c1cc(F)cc(F)c1,test_scaffolds
COC1CCCC(OC(=O)C2CC(=O)N(Cc3ccc(C)cc3)C2)C1,test_scaffolds
O=C(NCc1ccccc1OC(F)(F)F)c1ccc[nH]1,test_scaffolds
CNS(=O)(=O)Cc1ccc(CNC(=O)c2ccc[nH]2)cc1,test_scaffolds
CC(C)N(C)C(=O)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
COc1ccc(C(C)NC(=O)c2ccc[nH]2)c(OC)c1,test_scaffolds
CN(Cc1cc(Br)ccc1F)C(=O)c1cc(Cl)c[nH]1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)N(C)Cc1cccc(C#N)c1,test_scaffolds
CCc1ccc(C(=O)N2CCN(C(=O)Nc3cnn(C)c3)CC2)cc1,test_scaffolds
COc1ccccc1N1CCN(C(=O)Nc2cnn(C)c2)CC1,test_scaffolds
CC(CNC(=O)Nc1cnn(C)c1)N1CCOCC1,test_scaffolds
Cn1cc(NC(=O)NCc2cccnc2OC2CCCC2)cn1,test_scaffolds
Cn1cc(NC(=O)N2CCCC(c3nc4ccccc4o3)C2)cn1,test_scaffolds
Cc1ccc(C(=O)NCCNC(=O)Nc2cnn(C)c2)cc1F,test_scaffolds
Cn1cc(NC(=O)NCCc2ccc(-n3cccn3)cc2)cn1,test_scaffolds
Cn1cc(NC(=O)NCCC23CC4CC(CC(C4)C2)C3)cn1,test_scaffolds
O=C(CCn1cnc2sccc2c1=O)N1CCN(CCO)CC1,test_scaffolds
CCOc1ccccc1N1CCN(C(=O)Nc2cnn(C)c2)CC1,test_scaffolds
Cn1cc(NC(=O)N2CCN(c3ccc(O)cc3)CC2)cn1,test_scaffolds
COc1ccccc1C(C)N(C)C(=O)c1ccc[nH]1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)N(Cc2ccccc2)C2CC2)cc1,test_scaffolds
O=C(Nc1ccccc1-c1nnnn1C1CC1)C1CC2CCC1C2,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(Cc2ccc(F)cc2)C2CC2)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(Cc2ccccc2F)C2CC2)c1,test_scaffolds
CCC1CCCCC1NC(=O)Nc1cc(NC(C)=O)ccc1OC,test_scaffolds
CC(=O)NC(C)C(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1,test_scaffolds
CNC(=O)c1ccc(NC(=O)N(Cc2ccc(F)cc2)C2CC2)cc1,test_scaffolds
C=CCc1ccccc1OCC(=O)N(C)Cc1cccs1,test_scaffolds
CCC(CC)c1nnc(NC(=O)NCC2CCCO2)s1,test_scaffolds
CCC(Sc1n[nH]c(N)n1)C(=O)Nc1ccc(OC)cc1,test_scaffolds
CC(c1cc(F)ccc1F)N(C)C(=O)c1ccc[nH]1,test_scaffolds
N#Cc1nncn1CCOC(c1ccccc1)c1ccccc1,test_scaffolds
CNC(=O)COC(=O)c1occc1CSc1ccccc1,test_scaffolds
CCCn1c(C)c(C(=O)Nc2cccnc2)c2cc(OC)ccc21,test_scaffolds
O=C(CNC(=O)c1cccs1)Nc1cccc(-n2cnnn2)c1,test_scaffolds
CC1Cc2ccccc2N1Cc1nc(N)nc(N(C)C)n1,test_scaffolds
CN(C)c1nc(N)nc(CN2CCc3ccccc32)n1,test_scaffolds
COC(C)c1nc(CN(C)C(=O)c2c(O)cc(F)cc2F)cs1,test_scaffolds
COC(C)c1nc(CN(C)C(=O)c2ccc(O)c(Cl)c2)cs1,test_scaffolds
CCN(Cc1nc(N)nc(N(C)C)n1)CC1COc2ccccc2O1,test_scaffolds
CC(=O)c1ccc(OC(=O)CCOc2ccc(F)cc2)cc1,test_scaffolds
COCCN1CC(C(=O)Oc2ccc(-c3ccccc3)cc2)CC1=O,test_scaffolds
Fc1ccc(NCc2noc(-c3ccccc3)n2)cc1,test_scaffolds
COC(=O)c1ccc(NCc2noc(-c3ccccc3)n2)cc1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)CCOCC(F)(F)F)n2)cc1,test_scaffolds
COc1ccc(OCCNC(=O)Nc2ccc(CC#N)cc2)cc1,test_scaffolds
N#CCc1ccc(NC(=O)N(Cc2ccccc2)C2CC2)cc1,test_scaffolds
CCC1CCCN(C(=O)Nc2ccc3c(c2)NC(=O)CS3)C1,test_scaffolds
COCCN(CC(C)C)C(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CSc1ccc(NC(=O)NCCn2c(C)nc3ccccc32)cc1,test_scaffolds
C=C(C)CN(CC)C(=O)COc1cccc2ccc(C)nc12,test_scaffolds
O=C(CCOCC(F)(F)F)Nc1nc(-c2cccc(F)c2)cs1,test_scaffolds
CCN(Cc1cccs1)C(=O)Nc1cccc(C(=O)NC2CC2)c1,test_scaffolds
Cc1nsc(N2CCCN(C(=O)c3cccs3)CC2)n1,test_scaffolds
CC(=O)c1ccc(NCc2noc(-c3ccccc3)n2)cc1,test_scaffolds
N#Cc1ccc(NCc2noc(-c3ccccc3)n2)cc1,test_scaffolds
COc1ccc(C)cc1NCc1noc(-c2ccccc2)n1,test_scaffolds
CC(c1ccccc1)N(C)Cc1nc(N)nc(N(C)C)n1,test_scaffolds
CCC1c2ccsc2CCN1Cc1nc(N)nc(N(C)C)n1,test_scaffolds
CCNC(=O)N1CCN(C(CC)C(=O)Nc2ccc(OC)cc2)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)CC(=O)Nc2cccc(Cl)c2)nc1,test_scaffolds
CC(c1ccc(F)cc1)N(C)Cc1nc(N)nc(N(C)C)n1,test_scaffolds
Cc1noc(-c2cccnc2NCCCC(C)(C)C2OCCO2)n1,test_scaffolds
CCOc1ccccc1N1CCN(c2ncccn2)CC1,test_scaffolds
COC(=O)CCSc1ccnc2cc(Cl)ccc12,test_scaffolds
Fc1cc(F)cc(NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)CCOc1ccc(F)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
Cc1cccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)c1,test_scaffolds
CNC(=O)Nc1ccc(NC(=O)CN2CCOCC2)cc1,test_scaffolds
C#Cc1cccc(NC(=O)NCCn2c(C)nc3ccccc32)c1,test_scaffolds
C#Cc1cccc(NC(=O)N(Cc2ccccc2F)C2CC2)c1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(C(=O)NCCO)cc1,test_scaffolds
O=C(NCC1CCCO1)Nc1cc(F)ccc1OCC(F)(F)F,test_scaffolds
Cc1cccc(CNC(=O)Nc2cccc(-c3nnc4n3CCC4)c2)c1,test_scaffolds
O=C(NCc1ccccc1)Nc1cccc(-c2nnc3n2CCC3)c1,test_scaffolds
O=C(NCc1cccc(F)c1)C1CCCCN1C(=O)c1ccccc1,test_scaffolds
Cc1cccc2c(N(C)CCNS(C)(=O)=O)c(C#N)cnc12,test_scaffolds
Cc1cc(F)cc2c(N(C)CCNS(C)(=O)=O)c(C#N)cnc12,test_scaffolds
Cc1ccc(NCC(=O)N(C)Cc2ccco2)cc1,test_scaffolds
Cc1cc(C)n(-c2cncc(N3CC(O)CC3C3CCCCC3)n2)n1,test_scaffolds
COc1ccc(OC)c(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1,test_scaffolds
COc1ccc(OC)c(CN(C)C(=O)c2ccc[nH]2)c1,test_scaffolds
COc1ccc(C(C)NC(=O)c2ccc[nH]2)cc1OC,test_scaffolds
Cc1nc(-c2ccc(NCCOc3cccnc3)nc2)[nH]c(=O)c1C,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)c1cccn1C,test_scaffolds
Cc1nsc(NC2CCCN(c3ccccc3)C2=O)n1,test_scaffolds
NS(=O)(=O)c1ccc(F)c(C(=O)NCCc2cccs2)c1,test_scaffolds
Cc1occc1C(=O)N(C1CC1)C(C)c1ccccc1Cl,test_scaffolds
COCCCNC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(CCC(C)C)C2CC2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NC(C)C2CCCO2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCCOc2ccc(C)cc2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N2CCCC2c2ccccc2)c1C,test_scaffolds
O=C1CCc2cc(NC(=O)N3CCCC(CO)C3)ccc2N1,test_scaffolds
CC1CCN(C(=O)Nc2ccc3c(c2)CCC(=O)N3)CC1,test_scaffolds
CN(C)c1ccccc1NC(=O)N(CCO)C1CC1,test_scaffolds
CC(NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(C(C)(C)C)cc1,test_scaffolds
O=C(Nc1cccc(NC(=O)N(CCO)C2CC2)c1)C1CC1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
CCOc1ccc(CN2CCN(C(=O)CNC(C)=O)CC2)cc1,test_scaffolds
CCOc1ccc(OCc2nccn2C(F)F)cc1,test_scaffolds
CC(=O)Nc1ccc(OCc2nccn2C(F)F)cc1,test_scaffolds
FC(F)n1ccnc1COc1ccc2c(c1)CCC2,test_scaffolds
CSc1ccc(OCc2nccn2C(F)F)cc1,test_scaffolds
Cc1ccc(OCc2nccn2C(F)F)cc1C,test_scaffolds
Cc1cc(C)cc(OCc2nccn2C(F)F)c1,test_scaffolds
Cc1cc(Cl)ccc1OCc1nccn1C(F)F,test_scaffolds
COC(=O)Cc1ccc(OCc2nccn2C(F)F)cc1,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c(C(=O)OC)cc(C3CC3)nc21,test_scaffolds
CNC(=O)c1cccc(N2CCc3ccccc3CC2)n1,test_scaffolds
COCCN(Cc1ccc(C#N)cc1)C(=O)Cc1ccccc1Cl,test_scaffolds
COCCN(Cc1ccc(C#N)cc1)C(=O)Cc1ccccc1C,test_scaffolds
COCCN(Cc1ccc(C#N)cc1)C(=O)Cc1ccc(C)cc1,test_scaffolds
CCn1ccnc1SCc1nccn1Cc1ccccc1,test_scaffolds
N#Cc1cccc(CNC(=O)C2CCCCN2C(=O)c2ccccc2)c1,test_scaffolds
N#Cc1ccc(CNC(=O)C2CCCCN2C(=O)c2ccccc2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NCCOc2ccccc2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NCC(OC)c2ccccc2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)N(Cc2ccccc2)C2CC2)cc1,test_scaffolds
CC(C)N1CCN(C(=O)CCNS(=O)(=O)c2cccs2)CC1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)N2CCCC2c2ccccc2)cc1,test_scaffolds
COCC(O)CNc1ccc2ccc(F)cc2n1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)N(C)C2CCCCC2)cc1,test_scaffolds
COCC(O)CNc1c(C#N)cnc2c(C)cc(F)cc12,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(C(=O)CNC(C)=O)CC1,test_scaffolds
CN(C)C(=O)c1ccc(Cl)c(NC(=O)N(CCO)C2CC2)c1,test_scaffolds
CCOC(=O)c1sc2ncn(CCc3ccncc3)c(=O)c2c1C,test_scaffolds
CC(NC(C)c1ccc(F)c(F)c1)C(=O)N(C)Cc1ccccc1,test_scaffolds
COC(=O)C(NC(=O)c1cc2cc(C)ccc2nc1C)C(C)C,test_scaffolds
COc1ccc(NC(=O)c2ccccc2NC(=O)c2cccn2C)cc1,test_scaffolds
COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc[nH]2)cc1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(OCCOc2cccc(F)c2)cc1,test_scaffolds
COc1ccc(CN2CCN(C(C)=O)CC2)c(Cl)c1,test_scaffolds
Oc1cccc(CNCCc2cc(Cl)c3c(c2)OCCO3)c1,test_scaffolds
CC(C(=O)NC1CC1)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
CC(C(=O)NC(C)(C)C)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
C=CCNC(=O)C(C)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
Cc1ccc(CC(=O)NCc2cccc(C(N)=O)c2)cc1C,test_scaffolds
CC(OC(=O)c1cccnc1)C(=O)NCCc1ccc(F)cc1,test_scaffolds
COCc1cccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
Cc1ccc2c(c1)CCCN2CC(=O)Nc1cc(C)nn1C,test_scaffolds
Cc1cc(NC(=O)CNc2cccc(Oc3ccccc3)c2)n(C)n1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)N(CCO)C2CC2)c1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)N(C)C2CCCCC2)c1,test_scaffolds
CCC1CCCCC1NC(=O)Nc1ccccc1SCC(N)=O,test_scaffolds
CCOc1ccc(S(=O)(=O)N=c2[nH]cc(C)s2)cc1,test_scaffolds
Cc1cc(NC(=O)CC2Sc3ccc(Cl)cc3NC2=O)ccn1,test_scaffolds
N#CCCN(C(=O)Cn1nnc(-c2ccsc2)n1)c1ccccc1,test_scaffolds
CC(C)c1cccc(NC(=O)Cn2nnc(-c3ccsc3)n2)c1,test_scaffolds
CCN(C)C(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)C(NC(=O)c1ccco1)C(C)C,test_scaffolds
Cc1cc(NC(=O)COc2cccc(-n3cnnn3)c2)n(C)n1,test_scaffolds
COc1ccc2ccc(OCC(=O)Nc3cc(C)nn3C)cc2c1,test_scaffolds
Cc1nc2ccccc2c(=O)n1CCC(=O)N1CCN(CCO)CC1,test_scaffolds
N#Cc1cc2c(nc1SCC(=O)N1CCCCCC1)CCCC2,test_scaffolds
COCCCNC(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
CCCNC(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
CC(C)C(C)(C#N)NC(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
COc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1O,test_scaffolds
Cc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1O,test_scaffolds
Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCc2cccc(C)c21,test_scaffolds
Cn1cc(N2CCN(C(=O)NCc3cccc(Cl)c3)CC2=O)cn1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N(C)CCC(C)C)cc2c1,test_scaffolds
COCCN(CC(C)C)C(=O)c1ccc2cc(OC)ccc2n1,test_scaffolds
COCCN(CC(C)C)C(=O)c1cccc2ncccc12,test_scaffolds
Cc1ccsc1CNC(=O)Cn1nnc(-c2ccsc2)n1,test_scaffolds
CCN(C(=O)CCOc1ccccc1OC)c1ccc(F)c(F)c1,test_scaffolds
Cc1ccc(NCC(=O)NCc2ccco2)cc1C(F)(F)F,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCNC(=O)N1CCN(Cc2ccc(C#N)cc2F)CC1,test_scaffolds
CN(C)C(=O)N1CCC(C(=O)N2CCOC(C)(C)C2)CC1,test_scaffolds
COc1ccccc1CN(CC1CCCO1)C(=O)CNC(C)=O,test_scaffolds
O=C(Nc1cccc(NCc2cc(F)ccc2F)c1)C1CC1,test_scaffolds
CNC(=O)c1cccnc1N1Cc2ccccc2C(n2cccn2)C1,test_scaffolds
O=c1[nH]c(NC2CC=CCC2)nc2c1cnn2-c1ccccc1,test_scaffolds
COc1ccccc1CN(CCO)c1ncc(Br)cn1,test_scaffolds
CN1CC(Nc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CCC1=O,test_scaffolds
CN1CC(Nc2c(C#N)cnc3ccc(Cl)cc23)CCC1=O,test_scaffolds
Cc1ccc(S(=O)Cc2coc(-c3cccs3)n2)nc1,test_scaffolds
Cc1ccc(S(=O)CC(=O)NCCOc2cccc(C)c2)nc1,test_scaffolds
COCc1ccccc1NC(=O)N(Cc1ccccc1F)C1CC1,test_scaffolds
CC(O)CC(C)CNc1c(C#N)cnc2ccc(Cl)cc12,test_scaffolds
CNC(=O)c1cccc(CCNc2cncc(Br)c2)c1,test_scaffolds
O=C(CCn1ncc(=O)c2ccccc21)OCC1CCCO1,test_scaffolds
CN(C)S(=O)(=O)c1ccc2[nH]c(COC(=O)c3ccoc3)nc2c1,test_scaffolds
CCC(C)n1nccc1NC(=O)C(C)n1nnc(-c2ccccc2)n1,test_scaffolds
CC(=O)c1cc(F)ccc1OCC(=O)Nc1ccnn1C1CCCC1,test_scaffolds
CC(=O)Nc1ccc(OCC(=O)Nc2ccnn2C2CCCC2)cc1,test_scaffolds
O=C(COc1ccc(CO)cc1)Nc1ccnn1C1CCCC1,test_scaffolds
Cc1c(C(=O)OCC2CCCO2)cnn1-c1ccccc1,test_scaffolds
COC(=O)C(Sc1nnnn1-c1ccc(C)cc1)c1ccccc1,test_scaffolds
N#CCCC(C#N)CN1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
COCc1cccc(NC(=O)c2c(C)nc(C(C)C)nc2SC)c1,test_scaffolds
CCCCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O,test_scaffolds
CCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O,test_scaffolds
CC(C)CCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O,test_scaffolds
C=CCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O,test_scaffolds
CC(C)CNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O,test_scaffolds
CCCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1O,test_scaffolds
Cc1cc(NC(=O)CCCSc2ccccc2)sn1,test_scaffolds
FC(F)(F)CN1CCN(Cc2ccncc2)CC1,test_scaffolds
Cc1ccnc(N2CCC(c3nc(-c4ccncc4)cs3)CC2)n1,test_scaffolds
CS(=O)(=O)c1ccc(OCc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
Cc1nc(COc2ccccc2C(=O)N(C)CCC(C)C)no1,test_scaffolds
O=C(Cn1ccccc1=O)Oc1ccc(NC(=O)c2ccccc2)cc1,test_scaffolds
COc1ccc(C)cc1CCNC(=O)NCCN1CCOCC1,test_scaffolds
CC(CN1CCN(c2ccccc2)CC1)Nc1cc(C(N)=O)ccn1,test_scaffolds
Cc1cc(C(C)(O)CNc2nc3ccccc3c(=O)[nH]2)c(C)o1,test_scaffolds
CC(=O)NCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
CCCc1nnc(NC(=O)Cn2cnnn2)s1,test_scaffolds
CC(=O)NCC(=O)N1CCN(Cc2ccc(C(C)C)cc2)CC1,test_scaffolds
Cc1ccc(C(C)NC(=O)N2CCN(c3cnn(C)c3)C(=O)C2)cc1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)OCC(=O)N1CCCCCC1,test_scaffolds
CCCCCCNC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CC(=O)Nc1nc(C(=O)OCC2CC2(Cl)Cl)cs1,test_scaffolds
Cc1nc(Cc2ccc(F)cc2)sc1C(=O)OCC1CCC(=O)N1,test_scaffolds
CC1CC1C(=O)Nc1ccc(C(=O)OCC2CCC(=O)N2)cc1,test_scaffolds
CC(C)CCCC(C)NC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
O=C(NCCN1CCOCC1)Nc1cccc2cccnc12,test_scaffolds
Cc1nc(Cc2ccccc2)sc1C(=O)OCC1CCC(=O)N1,test_scaffolds
O=C(c1cccn1Cc1ccccc1)N1CCN(CCO)CC1,test_scaffolds
CC(C)Oc1ccc(C(=O)OCC2CCC(=O)N2)cn1,test_scaffolds
Cc1cccc(NC(=O)COC(=O)Cc2csc(C(C)C)n2)c1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccc(SC(F)F)cc1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1cccc(Br)c1,test_scaffolds
Cc1cccc(NCC(=O)N(C)Cc2ccco2)c1,test_scaffolds
Cc1ccc(NCC(=O)N(C)Cc2ccco2)cc1C,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccc(F)cc1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1cccc(Cl)c1,test_scaffolds
Cc1ccc(NCC(=O)N(C)Cc2ccco2)cc1Cl,test_scaffolds
COC(=O)c1ccc(NCC(=O)N(C)Cc2ccco2)cc1,test_scaffolds
CC(=O)Nc1cccc(NCC(=O)N(C)Cc2ccco2)c1,test_scaffolds
CC(C)c1ccc(NCC(=O)N(C)Cc2ccco2)cc1,test_scaffolds
Cc1cc(NCC(=O)N(C)Cc2ccco2)ccc1Br,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccc(F)c(Cl)c1,test_scaffolds
Cc1cc(C)cc(NCC(=O)N(C)Cc2ccco2)c1,test_scaffolds
Cc1ccc(NCC(=O)N(C)Cc2ccco2)cc1F,test_scaffolds
CN(Cc1cccs1)C(=O)CNc1ccc(N2CCCC2=O)cc1,test_scaffolds
COC(=O)C(OC(=O)c1cccnc1)c1ccccc1,test_scaffolds
c1coc(CN(CCc2ccncc2)Cc2cccs2)c1,test_scaffolds
Cc1ccc(-n2c(SCC(O)CO)nc3ccccc32)cc1,test_scaffolds
CCOc1ccc(-n2c(SCC(O)CO)nc3ccccc32)cc1,test_scaffolds
CCOc1ncccc1CNC(=O)c1cnc(-c2ccccc2)s1,test_scaffolds
CC(C)(C)CC(=O)Nc1ccc(S(=O)(=O)NCC2CC2)cc1,test_scaffolds
COc1cc(C)c(C(C)NC(=O)C2CC2)cc1OC,test_scaffolds
O=C(NCc1nnc2ccccn12)N(Cc1ccc(F)cc1)C1CC1,test_scaffolds
COc1ccc(CN(C(=O)NCCC(=O)N2CCCC2)C2CC2)cc1,test_scaffolds
COc1ccc(OCCC(=O)C(C#N)c2nc3ccccc3[nH]2)cc1,test_scaffolds
Cc1cc(C(=O)NCc2cccc(OCc3ccccn3)c2)c(C)o1,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)N1CCCC(CO)C1,test_scaffolds
COCCn1c(C)cc(C(=O)CN2CCN(C(C)=O)CC2)c1C,test_scaffolds
CC(=O)N1CCN(CC(=O)c2cc(C)n(CCC(C)C)c2C)CC1,test_scaffolds
Cc1csc(C(OC(=O)C2CC2)C(F)(F)F)n1,test_scaffolds
Cc1cccc(C)c1NC(=O)NCCn1c(C)nc2ccccc21,test_scaffolds
COc1ccc(C(C)NC(=O)NCc2cccc(C(N)=O)c2)cc1F,test_scaffolds
CSc1ccc(CN(C)C(=O)NCc2cccc(C(N)=O)c2)cc1,test_scaffolds
O=C(NCc1cnn(Cc2ccccc2)c1)C1CC1c1ccccc1F,test_scaffolds
O=C(NCc1cnn(Cc2ccccc2)c1)c1cccc2ncccc12,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)NCc1ccnn1C,test_scaffolds
Cc1nnnn1-c1cccc(NC(=O)CNC(=O)c2cccs2)c1,test_scaffolds
CSc1nsc(NC(=O)CCCNC(=O)c2cccs2)n1,test_scaffolds
CC(=O)NCC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
CC(=O)NCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1,test_scaffolds
Cc1ccc(F)cc1NC(=O)NC1CCSc2c(F)cccc21,test_scaffolds
N#CCc1ccc(NC(=O)NC2CCSc3c(F)cccc32)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)NC1CCSc2c(F)cccc21,test_scaffolds
N#Cc1cccc(NC(=O)CCOc2ccc(C(N)=O)cc2)c1,test_scaffolds
COCCN(Cc1ccccc1)C(=O)C1(C)CC1(Cl)Cl,test_scaffolds
O=C(NCCc1cc(Cl)c2c(c1)OCCO2)NCC1CCCO1,test_scaffolds
CCOC(C)C(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COc1cc(C#N)ccc1OCCCC(=O)N1CCOC(C)(C)C1,test_scaffolds
CC(C)c1noc(CCCC(=O)N2CCOC(C)(C)C2)n1,test_scaffolds
CSc1nsc(NC(=O)c2cncn2-c2ccccc2)n1,test_scaffolds
Cc1cccc(NCC(=O)N(C)Cc2ccco2)c1C,test_scaffolds
Cc1ccc(NCC(=O)N(C)Cc2ccco2)c(C)c1,test_scaffolds
Cc1ccc(C)c(NCC(=O)N(C)Cc2ccco2)c1,test_scaffolds
CC(=O)c1ccc(NCC(=O)N(C)Cc2ccco2)cc1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccc(Cl)c(Cl)c1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1cc(Cl)ccc1Cl,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccccc1F,test_scaffolds
Cc1c(Cl)cccc1NCC(=O)N(C)Cc1ccco1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccc(Cl)cc1Cl,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1cc(Cl)cc(Cl)c1,test_scaffolds
Cc1ccc(F)cc1NCC(=O)N(C)Cc1ccco1,test_scaffolds
CC(=O)c1cccc(NCC(=O)N(C)Cc2ccco2)c1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccc(F)cc1Cl,test_scaffolds
COc1ccc(C)cc1NCC(=O)N(C)Cc1ccco1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccc(Cl)c(C(F)(F)F)c1,test_scaffolds
COc1cc(Cl)c(C)cc1NCC(=O)N(C)Cc1ccco1,test_scaffolds
Cc1ccc(Cl)cc1NCC(=O)N(C)Cc1ccco1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccccc1OC(F)F,test_scaffolds
CCc1ccccc1NCC(=O)N(C)Cc1ccco1,test_scaffolds
Cc1cc(F)ccc1NCC(=O)N(C)Cc1ccco1,test_scaffolds
Cc1cc(Br)ccc1NCC(=O)N(C)Cc1ccco1,test_scaffolds
COc1cc(NCC(=O)N(C)Cc2ccco2)c(OC)cc1Cl,test_scaffolds
CCn1cc(NC(=O)C2CCN(c3nccnc3C#N)CC2)cn1,test_scaffolds
COCCCn1ccc(Nc2ncc(C#N)cc2Cl)n1,test_scaffolds
COCCCn1ccc(Nc2ncnc3cccc(F)c23)n1,test_scaffolds
COc1ccc(-n2nnnc2SCc2ccc(F)c(F)c2)cc1,test_scaffolds
C#CCNC(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
Cc1cnc(C(C)NC(=O)NC(C)c2cccc(C#N)c2)s1,test_scaffolds
N#Cc1nccnc1NCCCOC1CCOCC1,test_scaffolds
OC(CN(Cc1ccc(F)cc1)C1CC1)c1ccccc1F,test_scaffolds
C=CCN(CC=C)C(=O)COc1cccc2cccnc12,test_scaffolds
Cc1nc(-c2cccs2)ccc1C(=O)N(C1CCCC1)C1CC1,test_scaffolds
Cc1ccc(C)c(C(=O)N(C2CCCC2)C2CC2)c1,test_scaffolds
O=C(c1cc(F)c(F)c(F)c1F)N(C1CCCC1)C1CC1,test_scaffolds
CN(C)C(=O)c1cccc(CCNc2ncc(Br)cn2)c1,test_scaffolds
CN(C)C(=O)c1cccc(CCNc2ncnc3ccc(F)cc23)c1,test_scaffolds
Cc1cc(NC(=O)C2CC2c2ccc(F)cc2)ccn1,test_scaffolds
C=CCOC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
O=c1oc2cc(Cl)ccc2n1Cc1cc(=O)n2ccccc2n1,test_scaffolds
CCNC(=O)CN(CC)C(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
Cc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1O,test_scaffolds
COc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1O,test_scaffolds
CCC(C)C(C(=O)NCCN1CCOCC1)c1ccccc1,test_scaffolds
CC=Cc1ccc(OCC(=O)N2CCCC(O)C2)c(OC)c1,test_scaffolds
Cc1cc(C)nc(SCC(=O)N2CCN(CCO)CC2)n1,test_scaffolds
COCCOC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
CC(=O)NCC(=O)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
COc1ccc(-c2nc(NC(=O)CNC(C)=O)sc2C)cc1,test_scaffolds
CC(=O)NCC(=O)Nc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)OC1CC(C)CC(C)(C)C1,test_scaffolds
CSc1cccc(NC(=O)CN2CCN(C(=O)C(C)(C)C)CC2)c1,test_scaffolds
CCn1c(C)cc(C(=O)CN2CCN(C(=O)C(C)(C)C)CC2)c1C,test_scaffolds
Cc1cccc(NC(=O)C(C)N2CCN(C(=O)C(C)(C)C)CC2)c1C,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCN(C(=O)C(C)(C)C)CC2)c(F)c1,test_scaffolds
CCOCC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)Oc1ccc2c(c1)CCC2,test_scaffolds
CC(=O)NCC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,test_scaffolds
CC(=O)NCC(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1,test_scaffolds
CC1CN(CC(=O)Nc2ccc(F)cc2Cl)C(C)CO1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)Nc1ccnn1CC(C)C,test_scaffolds
CC1CN(CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)C(C)CO1,test_scaffolds
CCn1cnnc1CNC(=O)CCC(=O)c1cc(C)sc1C,test_scaffolds
CCn1cnnc1CNC(=O)c1cc(Br)cn1C,test_scaffolds
CCCCN(CCCC)C(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
CC(C)N(Cc1ccccc1)Cc1nc(N)nc(N(C)C)n1,test_scaffolds
CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nncs2)c1,test_scaffolds
Cc1ccn2c(=O)c(C(=O)NC(C)c3ccncc3)cnc2c1,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)NCCC(=O)N1CCCC1,test_scaffolds
COc1ccc(O)c(C(=O)NCCC(=O)N2CCCC2)c1,test_scaffolds
Cc1ccn2c(=O)c(C(=O)NCc3ccncc3)cnc2c1,test_scaffolds
COc1cccc(C(=O)NC(c2ccccc2)c2ccncc2)c1O,test_scaffolds
CCCc1cc(C(=O)N(C)CCc2ccccn2)sc1C,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCC(O)C2)c(C)c1,test_scaffolds
COC(=O)CCCN(C)C(=O)c1cnc2cc(C)ccn2c1=O,test_scaffolds
O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)N1CCCC(O)C1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
Cc1ccn2cc(-c3ccc(NC(=O)c4cc(C)no4)cc3)nc2c1,test_scaffolds
CC(C)N(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
O=C(Cc1ccc(-n2cccn2)cc1)NCc1cccc2ccccc12,test_scaffolds
COCCN(Cc1ccccc1)S(=O)(=O)N1CCOC(C)C1,test_scaffolds
COc1cc(F)c(S(=O)(=O)N=c2[nH]cc(C)s2)cc1OC,test_scaffolds
CC(C)CCN(C1CC1)S(=O)(=O)N1CC(C)OC(C)C1,test_scaffolds
Cn1cnnc1Sc1ccccc1NC(=O)Cc1ccccc1F,test_scaffolds
CNC(=O)CN1CCN(C(=O)c2ccc(-n3cccn3)cc2)CC1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1C(=O)c1cnn(-c2ccccc2)n1,test_scaffolds
O=C(c1ccc(COc2ccc3c(c2)CCC3)cc1)N1CCCC1,test_scaffolds
O=C(NCc1ncc(-c2ccccc2)o1)c1ccc(-n2cncn2)nc1,test_scaffolds
COc1ccc2c(ccn2CC(=O)NCC(O)c2ccc(F)cc2)c1,test_scaffolds
CCCc1c(C(=O)N2CCOC(C)(C)C2)cnn1Cc1ccccc1,test_scaffolds
O=C(NC1CCN(c2ncccn2)CC1)c1ccc2ccccc2c1O,test_scaffolds
CCOC(=O)c1c(C)csc1NC(=O)c1ccsc1,test_scaffolds
CSc1nsc(NC(=O)CCNC(=O)c2ccsc2)n1,test_scaffolds
CSc1nsc(NC(=O)CCCNC(=O)c2ccsc2)n1,test_scaffolds
CCCCN(C(=O)Cn1c(C)csc1=O)c1ccccc1,test_scaffolds
Cc1cc(C)c(NC(=O)c2ccc(-n3cncn3)cc2)c(C)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
O=C(Nc1c(F)cccc1F)c1ccc(-n2cncn2)cc1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
Cc1ccc(C)n1-c1sccc1C(=O)N(CC(N)=O)C(C)C,test_scaffolds
Cn1ccnc1C(=O)c1ccc(NC(=O)CCc2cccnc2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CN2CC(C)OCC2C)c1,test_scaffolds
Cc1cc(N)nc(SC2CCN(c3ccc(C#N)cc3)C2=O)n1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)c(C)n1C1CC1,test_scaffolds
Cc1cccc(NC(=O)COC(=O)C(C)NC(=O)c2cccs2)c1,test_scaffolds
CCC1(CNC(=O)NC2C3CCOC3C2(C)C)CC1,test_scaffolds
CCOC1CC(NC2=NS(=O)(=O)c3ccccc32)C12CCC2,test_scaffolds
COc1cccc(C(=O)N(C)CCCc2ccccc2)c1O,test_scaffolds
COc1ccc(F)cc1-c1csc(NC(=O)c2ccc[nH]c2=O)n1,test_scaffolds
Cc1nc(C)c(C(=O)Nc2nc(-c3ccco3)cs2)s1,test_scaffolds
O=C(Cc1cccs1)Nc1ccc(CN2CCOCC2)cc1,test_scaffolds
COc1ccc(CN2CCN(C(=O)CNC(C)=O)CC2)cc1F,test_scaffolds
O=C(CNC(=O)C1CCCC1)Nc1ccc(N2CCCCC2)cn1,test_scaffolds
O=C(CNC(=O)c1ccccc1)Nc1ccc(N2CCCCC2)cn1,test_scaffolds
O=C(Nc1ccc(N2CCCCC2)cn1)c1cc(Br)c[nH]1,test_scaffolds
O=C(c1sccc1-c1ccccc1)N1CCN(CCO)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCC(O)CC2)c(C)c1,test_scaffolds
O=C(NCCOC(=O)c1ccco1)c1ccccc1,test_scaffolds
N#Cc1cc(NC2CCCC2CO)nc2ccccc12,test_scaffolds
CCn1cnnc1CNC(=O)c1cc2cc(F)ccc2[nH]1,test_scaffolds
COCc1cccc(CNC(=O)Cn2ccc(=O)n(C)c2=O)c1,test_scaffolds
O=S(CCSc1nc(-c2cccs2)n[nH]1)c1ccccc1,test_scaffolds
COC(=O)C(OC(=O)c1cccnc1)c1ccccc1Cl,test_scaffolds
CC(=O)NCC(=O)Nc1ccc(SCc2cccnc2)cc1,test_scaffolds
CC(=O)NCC(=O)N1CCC(CCc2ccc(C)cc2)CC1,test_scaffolds
CCOC(=O)c1ccc(NC2CCCN(c3cnn(C)c3)C2)nc1,test_scaffolds
CCOc1ccc(CCC2CCN(C(=O)CNC(C)=O)CC2)cc1,test_scaffolds
Cn1cc(N2CCCC(Nc3nc(C4CC4)no3)C2)cn1,test_scaffolds
Cn1cc(N2CCCC(Nc3cncc(Br)c3)C2)cn1,test_scaffolds
Cn1cc(N2CCCC(Nc3ccc(Cl)c(C#N)n3)C2)cn1,test_scaffolds
Cn1cc(N2CCCC(Nc3ccc(Br)cn3)C2)cn1,test_scaffolds
C=CCNC(=O)c1ccc(NC2CCCN(c3cnn(C)c3)C2)nc1,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(C(N)=O)c2)cc1F,test_scaffolds
N#Cc1c(COc2cccc(-c3nnco3)c2)cn2ccccc12,test_scaffolds
CC(C)C(C)NC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CN(C)C(=O)CN(C)C(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CCCCN(C)C(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
Cc1cc(N2CC3CC=CCC3C2)n2ncnc2n1,test_scaffolds
Cn1cnnc1-c1ccc(NC(=O)c2cnn(-c3ccccc3)c2)cc1,test_scaffolds
N#Cc1c(NC(=O)CCSc2nncs2)sc2c1CCC2,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CN1CCN(CC(N)=O)CC1,test_scaffolds
CC(=O)c1ccccc1NC(=O)CN1CCN(CC(N)=O)CC1,test_scaffolds
NC(=O)CN1CCN(CC(=O)Nc2cc(Cl)ccc2F)CC1,test_scaffolds
CC(NC(=O)c1ccc[nH]1)c1ccc(C(F)(F)F)cc1,test_scaffolds
CC(C)N(C)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
COc1cc(NCc2cnn(Cc3ccccc3)c2)cc(OC)c1,test_scaffolds
COc1ccccc1OCc1nccn1C(F)F,test_scaffolds
COc1ccc(OCc2nccn2C(F)F)cc1,test_scaffolds
CC(=O)Nc1ccccc1OCc1noc(C(C)(C)C)n1,test_scaffolds
CCOC(=O)Nc1cccc(OCc2nccn2C(F)F)c1,test_scaffolds
COC(=O)c1ccc(OCc2noc(C(C)(C)C)n2)c(OC)c1,test_scaffolds
COC(=O)c1ccc(OC)cc1OCc1nccn1C(F)F,test_scaffolds
CCN(C(=O)COc1cccc(-n2cnnn2)c1)C1CC1,test_scaffolds
CS(=O)(=O)c1ccc(CCNc2nc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
OCCOc1ccccc1OCc1coc(-c2ccccc2)n1,test_scaffolds
Cc1nnc2ccc(NCCc3ccc(S(C)(=O)=O)cc3)nn12,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccccc1OCCO,test_scaffolds
O=C(COc1ccccc1OCCO)N1CCCCC1,test_scaffolds
CC1CCN(C(=O)COc2ccccc2OCCO)CC1,test_scaffolds
COc1ccc2c(CC(=O)Nc3nonc3C)coc2c1,test_scaffolds
CCCOc1ccccc1OCc1nccn1C(F)F,test_scaffolds
CCOc1cc(C#N)ccc1OCc1noc(C(C)(C)C)n1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3cccnc3)CC2)c(C)n1C1CC1,test_scaffolds
CCC(C)N(C)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
C=CCN(CC=C)C(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NCCCN2CCOCC2)cc1,test_scaffolds
Cc1ccc(C(N)=O)c(OCc2noc(C(C)(C)C)n2)c1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NCCN2CCOCC2)cc1,test_scaffolds
O=C(CSc1nnc(Cn2cncn2)o1)c1c[nH]c2ccccc12,test_scaffolds
c1csc(-c2nc(CSc3nnc(Cn4cncn4)o3)co2)c1,test_scaffolds
CC(C)n1cnnc1SCC(=O)Oc1cccc(F)c1,test_scaffolds
CNC(=O)c1ccccc1OCc1nccn1C(F)F,test_scaffolds
CNC(=O)c1cccc(OCc2nccn2C(F)F)c1,test_scaffolds
NC(=O)c1cccc(OCc2nccn2C(F)F)c1,test_scaffolds
CC(C)(C)c1nc(COc2cccc(C(N)=O)c2)no1,test_scaffolds
Cc1ccc(S(=O)(=O)CCC(=O)N2CCCC2C(N)=O)cc1,test_scaffolds
NC(=O)c1cccc(OCCCc2ccccc2)c1,test_scaffolds
CN(C)C(=O)c1cccc(OCCCc2ccccc2)c1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OCc1nccn1C(F)F,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OCC(=O)N1CCCCC1C,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OCC(=O)N1CCCCC1,test_scaffolds
CN(C)C(=O)c1ccc(OCc2nccn2C(F)F)cc1,test_scaffolds
CN(C)C(=O)c1ccc(OCCCc2ccccc2)cc1,test_scaffolds
CN(c1ccc(OCc2nccn2C(F)F)cc1)S(C)(=O)=O,test_scaffolds
CN(c1ccccn1)S(=O)(=O)c1ccc2c(c1)CCCC2,test_scaffolds
Cc1ccc(CN(C)C(=O)COc2cccc(-c3noc(C)n3)c2)o1,test_scaffolds
CS(=O)(=O)c1cccc(OCc2cnn(-c3ccccc3)c2)c1,test_scaffolds
Cc1nn(C)c(=O)c(-c2nc(COc3ccccn3)cs2)c1C,test_scaffolds
CC(C)(C)C(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
Cc1n[nH]c(C)c1CCC(=O)Nc1ccc(N2CCCC2=O)cc1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Oc2ccc(C(C)=O)cc2)cc1,test_scaffolds
O=c1c2ccc(F)cc2ncn1Cc1noc(-c2ccccc2)n1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Oc2ccccc2C)cc1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Oc2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(-c2n[nH]cc2C(=O)NCc2ccco2)cc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)Oc2cccc3ccccc23)cc1,test_scaffolds
COc1ccc(-c2n[nH]cc2C(=O)NCCc2cccs2)cc1,test_scaffolds
COC1CCCC(OC(=O)Cc2ccc(NC(C)=O)cc2)C1,test_scaffolds
COc1ccc(N(Cc2ccon2)S(=O)(=O)c2ccccc2)cc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)OC2CCCC(C)C2)cc1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Oc2ccc3c(c2)CCC3)cc1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Oc2ccccc2Br)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(-n3ncc4c(=O)[nH]cnc43)cc2)cc1,test_scaffolds
CC=CCOC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CCC,test_scaffolds
CCCCOC(=O)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)OC(C)C)cc(C3CC3)nc21,test_scaffolds
C#CCOC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC(C)C,test_scaffolds
C=CCOC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC,test_scaffolds
CC(C)OC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(COc1nnc(-c2ccccc2)o1)Nc1ccc(F)c(F)c1,test_scaffolds
CCOc1ccc2nc(NC(=O)c3c(C)nn(C)c3C)sc2c1,test_scaffolds
Cc1nn(C)c2sc(C(=O)OCC(F)(F)F)cc12,test_scaffolds
Cc1cc(C)c2nc(NC(=O)c3c(C)nn(C)c3C)sc2c1,test_scaffolds
O=C(c1ccc(Cn2ccccc2=O)cc1)N1CCCC1,test_scaffolds
COc1ccc(C(C)=O)c(OC(=O)c2cc3c(C)nn(C)c3s2)c1,test_scaffolds
Cc1ccc(CN(C)C(=O)Cn2cnc3cc(C)c(C)cc32)o1,test_scaffolds
Cc1nc(-c2cc(C(=O)Nc3c(C)n[nH]c3C)n(C)c2)cs1,test_scaffolds
COc1ccc(SCCC(=O)NC2(C(N)=O)CCCCC2)cc1,test_scaffolds
Cn1cc(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)ccc1=O,test_scaffolds
Cn1cc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)ccc1=O,test_scaffolds
CCc1ccc(-c2csc(NC(=O)c3ccc(=O)n(C)c3)n2)cc1,test_scaffolds
CCCc1cc(=O)oc2cc(OC(=O)c3ccc(=O)n(C)c3)ccc12,test_scaffolds
Cc1ccc(-c2csc(NC(=O)c3ccc(=O)n(C)c3)n2)c(C)c1,test_scaffolds
O=C(c1ccc2cc[nH]c2c1)N(Cc1cccs1)CC1CCCO1,test_scaffolds
Cn1cc(C(=O)Nc2cccc(-c3nnnn3C3CC3)c2)ccc1=O,test_scaffolds
CC1CCCC(NC(=O)c2ccc(=O)n(C)c2)C1C,test_scaffolds
Nn1c(SCC(=O)NCC2CCCCC2)nnc1-c1ccccc1,test_scaffolds
O=C(Cn1c(=O)cnc2ccccc21)OCC1CCCCC1,test_scaffolds
Cc1cccc(OCCSc2nnc(C3CC3)n2C)c1,test_scaffolds
Cn1c(SCCOc2cccc(Cl)c2)nnc1C1CC1,test_scaffolds
Cc1cccc(C)c1OCCSc1nnc(C2CC2)n1C,test_scaffolds
Cn1c(SCCCC(=O)c2ccc(F)cc2)nnc1C1CC1,test_scaffolds
Cn1c(N)nnc1SCC(=O)NC(c1ccccc1)C1CC1,test_scaffolds
Cn1c(CCC(N)=O)nnc1SCc1cc(F)cc2cccnc12,test_scaffolds
Cc1nc(Cn2nnc(-c3ccsc3)n2)nc2ccccc12,test_scaffolds
CC(=O)c1ccc(C)cc1OCC(=O)Nc1ccnn1C1CCCC1,test_scaffolds
CCCc1noc(COc2nnc(-c3ccccc3)o2)n1,test_scaffolds
Cc1cccc2nc(COc3nnc(-c4ccccc4)o3)cc(=O)n12,test_scaffolds
O=C(COc1nnc(-c2ccccc2)o1)Nc1cc(F)ccc1F,test_scaffolds
O=C(COc1ccccn1)Nc1cc(C2CC2)nn1-c1ccccc1,test_scaffolds
O=C(COc1ccccn1)Nc1ccnn1Cc1cccs1,test_scaffolds
CCC1CCCCN1C(=O)C(C)Oc1ccccc1C#N,test_scaffolds
O=C(COc1ccccn1)NCC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
CC1CCC(N(C)C(=O)COc2ccccn2)CC1,test_scaffolds
Cc1cc(C)c(NC(=O)CNC(=O)COc2ccccn2)c(C)c1,test_scaffolds
O=c1n(Cc2coc(-c3cccc(F)c3)n2)nc2ccccn12,test_scaffolds
Cc1nc(NC(=O)c2cc(C(C)(C)C)n[nH]2)sc1SCC#N,test_scaffolds
COc1ccnc(N2CCN(c3cccc(F)c3C(C)=O)CC2)n1,test_scaffolds
Cn1cc(C(=O)N(Cc2ccco2)Cc2ccco2)ccc1=O,test_scaffolds
COC(=O)CC(C)NC(=O)c1cnc2ccccn2c1=O,test_scaffolds
CCc1ccc2nc(NC(=O)c3c(C)nn(C)c3C)sc2c1,test_scaffolds
CC(NC(=O)c1ccc(=O)n(C)c1)c1ccncc1,test_scaffolds
CC(C)(C)c1ccccc1NC(=O)NC1CCCNC1=O,test_scaffolds
O=C1CCC(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CN1,test_scaffolds
CCN(CC)C(=O)Cc1ccc(NC(=O)NC2CCCNC2=O)cc1,test_scaffolds
CCOc1ccc(NC(=O)NC2CCCNC2=O)cc1Cl,test_scaffolds
Cc1noc(C(C)NC(=O)Nc2cc(N3CCOC3=O)ccc2F)n1,test_scaffolds
CCOc1ccc(C(F)(F)F)cc1NC(=O)NC1CCC(=O)NC1,test_scaffolds
CCOc1ccc(C(F)(F)F)cc1NC(=O)NC1CCCNC1=O,test_scaffolds
CN(C)C(=O)CNC(=O)Nc1cccc(-c2cccs2)c1,test_scaffolds
Cn1cc(C(=O)NCC(=O)N2CCCC2)ccc1=O,test_scaffolds
Cc1ccnc2nc(C(=O)Nc3cccc(C(F)(F)F)n3)nn12,test_scaffolds
Cc1c(O)ccc2c(CN(C)CC(=O)N3CCOCC3)cc(=O)oc12,test_scaffolds
CN(CC(=O)N(C)C)Cc1cc(=O)oc2ccc3ccccc3c12,test_scaffolds
CN(Cc1ccccn1)C(=O)c1ccc2ccccc2c1O,test_scaffolds
N#CCCN(Cc1cccnc1)C(=O)c1cccc2[nH]ccc12,test_scaffolds
N#Cc1cccnc1N1CCN(Cc2ccc(-n3ccnc3)cc2)CC1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1Cc1ccccc1,test_scaffolds
Cn1ccsc1=NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1,test_scaffolds
Nc1c(Br)c(=O)[nH]c(=O)n1Cc1ccccn1,test_scaffolds
CCCn1c(CN2CCOCC2)nc2cc(OC)c(OC)cc2c1=O,test_scaffolds
Cc1nc(C)n(CC(=O)N(CCc2ccccc2)Cc2ccccc2)n1,test_scaffolds
COCc1cccc(C(=O)Oc2ccc(C(C)=O)cc2OC)c1,test_scaffolds
C=C(C)CN(CC)C(=O)Cn1cnc2nc(SC)sc2c1=O,test_scaffolds
C=CCN(CC=C)C(=O)Cn1cnc2nc(SC)sc2c1=O,test_scaffolds
Cc1cc(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)ccn1,test_scaffolds
COc1cccc2sc(NC(=O)c3c(C)nn(C)c3C)nc12,test_scaffolds
COc1ccc(O)c(C(=O)N2CCN(CCc3ccccc3)CC2)c1,test_scaffolds
COc1cc(CNC(=O)c2cccn2C)ccc1OCC(N)=O,test_scaffolds
COc1ccc(O)c(C(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
NC(=O)c1ccccc1NC(=O)c1cccc2ncccc12,test_scaffolds
CCc1nc2ccccc2c(C(=O)N(C)CC(=O)NC(C)C)c1C,test_scaffolds
CCC(CC)c1cc(CNc2ccc3nnc(C)n3n2)on1,test_scaffolds
COC(=O)c1cccc(OCc2nc3ccccc3[nH]2)c1,test_scaffolds
Cc1csc(=O)n1CC(=O)OCCOc1cccc(Cl)c1,test_scaffolds
COc1cccc(C(=O)N2CCN(Cc3cccnc3)CC2)c1O,test_scaffolds
O=C(c1ccc(O)cc1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
COc1ccc(O)c(C(=O)N2CCN(Cc3cccnc3)CC2)c1,test_scaffolds
CC(Sc1nc2cc(Cl)ccc2o1)C(=O)NCC(F)(F)F,test_scaffolds
NC(=O)c1cc(Cl)ccc1OCc1cnn(-c2ccccc2)c1,test_scaffolds
CCN(C)C(C(=O)NCc1ccc(OC)c(F)c1)c1ccccc1,test_scaffolds
COc1ccccc1-c1nc(NC(=O)c2c(C)oc(C)c2C)n[nH]1,test_scaffolds
Cc1cc(NC(=O)NCC(=O)N2CCCC2)ccc1F,test_scaffolds
Cc1cc(NC(=O)NC2CCC(O)CC2)ccc1F,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccc(F)c(C)c2)cc1OC,test_scaffolds
Cc1cc(NC(=O)NCC2CCCO2)ccc1F,test_scaffolds
COc1ccc(OC)c(C(O)CNC(=O)Nc2ccc(F)c(C)c2)c1,test_scaffolds
Cc1cc(NC(=O)NCC(O)c2ccccc2F)ccc1F,test_scaffolds
COc1ccc2c(c1)CCCN(C(=O)NCCCc1cn[nH]c1C)C2,test_scaffolds
CC1Cc2cc(S(=O)(=O)NCc3ccccc3)ccc2N1,test_scaffolds
CC1Cc2cc(S(=O)(=O)NC(C)c3ccccc3)ccc2N1,test_scaffolds
CC1Cc2cc(S(=O)(=O)NCc3ccco3)ccc2N1,test_scaffolds
CC1Cc2cc(S(=O)(=O)NCc3cccnc3)ccc2N1,test_scaffolds
CC1Cc2cc(S(=O)(=O)N(C)Cc3ccccc3)ccc2N1,test_scaffolds
CC1Cc2cc(S(=O)(=O)NCCN3CCOCC3)ccc2N1,test_scaffolds
COc1cc(C2(C(=O)Nc3cc(C)nc(C(C)C)n3)CC2)ccc1C,test_scaffolds
O=c1[nH]c(N2CCC(CN3CCOCC3)C2)nc2ccccc12,test_scaffolds
CCN(CCC#N)S(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
CCN(CCC#N)S(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
CC1(C(=O)N=c2[nH]nc3ccccn23)Cc2ccccc2C(=O)O1,test_scaffolds
COCCN(CCC#N)S(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
COCCN(CCC#N)S(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
NC(=O)C1CCC(C(=O)Oc2ccc3c(c2)CCC3)CC1,test_scaffolds
CCN(CC)C(=O)CCCC(=O)Nc1ccc2ncccc2c1,test_scaffolds
COc1ccc2oc(C(=O)Nc3ccnc(C)c3)c(C)c2c1,test_scaffolds
O=C(NCCNC(=O)c1cccnc1)NC1CCCCC1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCC(C)N2CCc3ccccc32)cc1,test_scaffolds
Clc1ccccc1N1CCN(CC2CCCO2)CC1,test_scaffolds
Cc1ccc2cccc(NC(=O)CN(C)C(=O)OC(C)(C)C)c2n1,test_scaffolds
Cc1nc(C(NC(=O)Cn2nnc3ccccc32)c2ccccc2)n[nH]1,test_scaffolds
N#Cc1cc(N)ccc1Sc1nnc(C(F)(F)F)n1N,test_scaffolds
CCOC(=O)c1cc(N)ccc1Sc1nnc(C(F)(F)F)n1N,test_scaffolds
COC(=O)c1cc(N)ccc1Sc1nnc(C(F)(F)F)n1N,test_scaffolds
Cc1cc(N)ccc1Sc1nnc(C(F)(F)F)n1N,test_scaffolds
COc1cc(N)ccc1Sc1nnc(C(F)(F)F)n1N,test_scaffolds
Nc1ccc(Sc2nnc(C(F)(F)F)n2N)c(Cl)c1,test_scaffolds
Nc1ccccc1Sc1nnc(C(F)(F)F)n1N,test_scaffolds
Cc1ccc(Sc2nnc(C(F)(F)F)n2N)c(N)c1,test_scaffolds
COc1ccc(Sc2nnc(C(F)(F)F)n2N)c(N)c1,test_scaffolds
Nc1cc(Cl)ccc1Sc1nnc(C(F)(F)F)n1N,test_scaffolds
CCOC(=O)c1ccc(Sc2nnc(C(F)(F)F)n2N)c(N)c1,test_scaffolds
COC(=O)c1ccc(Sc2nnc(C(F)(F)F)n2N)c(N)c1,test_scaffolds
N#Cc1ccc(Sc2nnc(C(F)(F)F)n2N)c(N)c1,test_scaffolds
Nc1cc(C(F)(F)F)ccc1Sc1nnc(C(F)(F)F)n1N,test_scaffolds
Nc1cccc(Cl)c1Sc1nnc(C(F)(F)F)n1N,test_scaffolds
Nc1ccc(Sc2nnc(C(F)(F)F)n2N)cc1,test_scaffolds
NC(=O)c1ccc(Sc2nnc(C(F)(F)F)n2N)c(N)c1,test_scaffolds
N#Cc1ccc(NC(=O)NC2CCCCC2O)cc1Cl,test_scaffolds
NC(=O)c1cc(N)ccc1Sc1nnc(C(F)(F)F)n1N,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2O)cc1,test_scaffolds
CN(C)c1ccc(C(F)(F)F)cc1NC(=O)NC1CCCCC1O,test_scaffolds
CCOc1ccc(NC(=O)NC2CCCCC2O)cc1Cl,test_scaffolds
COCCOc1ccc(NC(=O)NC2CCCCC2O)cc1Cl,test_scaffolds
CCOc1ccc(C(F)(F)F)cc1NC(=O)NC1CCCCC1O,test_scaffolds
O=C(Nc1ccc(F)c(C(F)(F)F)c1)NC1CCCCC1O,test_scaffolds
CC(C)Oc1ccc(F)cc1NC(=O)NC1CCCCC1O,test_scaffolds
Cc1ccc(NC(=O)NC2CCCCC2O)cc1C(N)=O,test_scaffolds
C=C(C)COc1cccc(NC(=O)NC2CCCCC2O)c1,test_scaffolds
O=C(Nc1cccc(SC(F)F)c1)NC1CCCCC1O,test_scaffolds
Cc1cc(NC(=O)NC2CCCCC2O)ccc1F,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cccc(OC)c2O)cc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cc(OC)ccc2O)cc1,test_scaffolds
COc1ccc(CCNCc2cnn(-c3ccccc3)n2)cc1,test_scaffolds
OCC(CO)Nc1ccc2cc(Br)ccc2n1,test_scaffolds
O=C(NCc1cscn1)NC1CCCCC1O,test_scaffolds
CC(C)NS(=O)(=O)c1ccc(F)c(C(=O)Oc2ccccc2)c1,test_scaffolds
COC(=O)Nc1cccc(C(=O)N2CCCS2(=O)=O)c1,test_scaffolds
Cc1ccc(C(=O)N2CCCS2(=O)=O)cc1Cl,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2cc(C(=O)OCC3CCCO3)cnc21,test_scaffolds
CNC(=O)c1cccnc1N1CCC2(CCCCC2)C1,test_scaffolds
O=C(OC(Cn1cncn1)c1ccc(Cl)cc1)c1cscn1,test_scaffolds
COC(=O)c1cc(F)ccc1CSc1nnnn1-c1ccccc1,test_scaffolds
COc1ccc(-n2cnnc2SC(C)C)cn1,test_scaffolds
CCN(CC)C(=O)CSc1nncn1-c1ccc(OC)nc1,test_scaffolds
CNC(=O)CSc1nncn1-c1ccc(OC)nc1,test_scaffolds
CCNC(=O)CSc1nncn1-c1ccc(OC)nc1,test_scaffolds
Cc1c(C(=O)Nc2nncs2)nnn1-c1ccccc1Cl,test_scaffolds
Cc1cc(C(=O)N2CCCc3cc(S(C)(=O)=O)ccc32)ccc1F,test_scaffolds
Cc1cc(C(=O)NCCCS(=O)(=O)c2ccccc2)ccc1F,test_scaffolds
Cc1ccc(-c2nc(CC(=O)OCC(F)(F)F)cs2)o1,test_scaffolds
Cc1nc(-c2ccc(CC(=O)OCC(F)(F)F)cc2)cs1,test_scaffolds
Cc1cc(C(=O)Nc2ccn(CCc3ccncc3)n2)ccc1F,test_scaffolds
CCN1CC(C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)CC1=O,test_scaffolds
CS(=O)(=O)N1CCC(C(=O)OCCCc2ccccc2)CC1,test_scaffolds
Cc1nc2ccc(NC(=O)c3cn(-c4ccccc4)nn3)cc2s1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CCn1cncn1,test_scaffolds
Cc1cccc(CCCOC(=O)C2CC(=O)Nc3ccccc32)n1,test_scaffolds
CC(C)OCCC(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
CCOc1ccccc1OC(=O)Cn1cc(C(F)(F)F)ccc1=O,test_scaffolds
CCCOc1ccc(-c2csc(NC(=O)CN(C)C(C)=O)n2)cc1,test_scaffolds
CC(C)OCCC(=O)Nc1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
CN(C)c1ccc(Cl)cc1NC(=O)CCn1cncn1,test_scaffolds
COC(=O)C(NC(=O)Cc1ccc(-c2csc(C)n2)cc1)C(C)C,test_scaffolds
CC(=O)N(C)CC(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1,test_scaffolds
CCC(C)C(NC(=O)Cc1ccc(-c2csc(C)n2)cc1)C(N)=O,test_scaffolds
N#CCCN(Cc1ccccn1)C(=O)c1ccc(N2CCCC2)nc1,test_scaffolds
CC(CC#N)N(C)C(=O)c1cc2ccccc2n1Cc1ccccc1F,test_scaffolds
CC(NC(=O)CSc1nc2ccccc2[nH]1)c1cccs1,test_scaffolds
Cc1ccc(-c2nc(C(=O)N(C)C(C)CC#N)cs2)o1,test_scaffolds
CC(CC#N)N(C)C(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
Cc1ccc2cc(C(=O)N(C)C(C)CC#N)c(C)nc2c1,test_scaffolds
Cc1nc(-c2ccc(CC(=O)N(C)C(C)CC#N)cc2)cs1,test_scaffolds
CC(C)OCCC(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
CSc1nsc(NC(=O)c2cc(C3CC3)nc3onc(C)c23)n1,test_scaffolds
CCN1CC(C(=O)Nc2c(-c3ccccc3)nc3ccccn23)CC1=O,test_scaffolds
Cc1ccc(N(Cc2ccco2)C(=O)C2CC(=O)N(C)C2)cc1,test_scaffolds
O=S(=O)(NCCc1nnc2ccccn12)c1ccc(Cl)cc1,test_scaffolds
COc1ccc(S(=O)(=O)NCCc2nnc3ccccn23)cc1,test_scaffolds
CCOc1ccc(S(=O)(=O)NCCc2nnc3ccccn23)cc1,test_scaffolds
O=S(=O)(NCCc1nnc2ccccn12)c1ccc(F)cc1F,test_scaffolds
O=S(=O)(NCCc1nnc2ccccn12)c1cccc(F)c1,test_scaffolds
O=S(=O)(NCCc1nnc2ccccn12)c1ccccc1F,test_scaffolds
O=S(=O)(NCCc1nnc2ccccn12)c1cccc(Cl)c1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCc2nnc3ccccn23)cc1C,test_scaffolds
Cc1cc(C)c(S(=O)(=O)NCCc2nnc3ccccn23)c(C)c1,test_scaffolds
CC(C)c1ccc(S(=O)(=O)NCCc2nnc3ccccn23)cc1,test_scaffolds
CCCc1ccc(S(=O)(=O)NCCc2nnc3ccccn23)cc1,test_scaffolds
COc1ccccc1S(=O)(=O)NCCc1nnc2ccccn12,test_scaffolds
Cc1ccc(S(=O)(=O)NCCc2nnc3ccccn23)s1,test_scaffolds
O=S(=O)(NCCc1nnc2ccccn12)c1ccccc1Cl,test_scaffolds
O=S(=O)(NCCc1nnc2ccccn12)c1c(F)cccc1F,test_scaffolds
N#Cc1ccc(S(=O)(=O)NCCc2nnc3ccccn23)cc1,test_scaffolds
O=S(=O)(NCCc1nnc2ccccn12)c1cc(F)ccc1F,test_scaffolds
O=S(=O)(NCCc1nnc2ccccn12)c1ccc(F)c(F)c1,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)C3CC(=O)N(C)C3)ccc21,test_scaffolds
COc1ccc(-c2csc(NC(=O)CN(C)C(C)=O)n2)cc1F,test_scaffolds
O=C(NCC(F)(F)F)c1cccc2ncccc12,test_scaffolds
Cc1ccnc(N(CCO)CCc2ccccc2)n1,test_scaffolds
OCCN(CCc1ccccc1)c1ncc(Br)cn1,test_scaffolds
CN(CC(=O)NC(C)(C)C)C(=O)COc1cccc2cccnc12,test_scaffolds
O=C(c1ccccc1O)N1CCN(C(=O)C2CC3CCC2C3)CC1,test_scaffolds
CC(C)N1CC(C(=O)N2CC(=O)Nc3ccccc32)CC1=O,test_scaffolds
CN1CC(C(=O)Nc2cccc(-c3nnnn3C)c2)CC1=O,test_scaffolds
Cc1ccc(Sc2ncccc2C(=O)NCC(N)=O)cc1C,test_scaffolds
NC(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)s1,test_scaffolds
Cc1cccc(C(=O)NCc2ccccc2CN2CCOCC2)c1O,test_scaffolds
O=C(NCCc1nc2ccccc2s1)c1ccc2c(c1)OCO2,test_scaffolds
Cc1cc(C(=O)NCCc2nc3ccccc3s2)c(C)s1,test_scaffolds
COc1cc(CNC(=O)c2cccn2C)cc(OC)c1OC,test_scaffolds
Cc1cnc(C(=O)N(Cc2ccccc2F)C2CC2)cn1,test_scaffolds
Cc1noc(C)c1CCC(=O)N(Cc1ccccc1F)C1CC1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C(C)Oc1ccccc1,test_scaffolds
CC1CCCC(NC(=O)NCCNC(=O)c2cccnc2)C1C,test_scaffolds
COc1cccc(-c2noc(Cn3c(=O)cnc4ccccc43)n2)c1,test_scaffolds
CC(OC(=O)c1cccnc1)c1ccccc1Cl,test_scaffolds
CC(OC(=O)c1cccnc1)C(=O)NCC(C)c1ccccc1,test_scaffolds
CCN(CC)C(=O)C(OC(=O)c1cccnc1)c1ccccc1,test_scaffolds
CC1CCCCC1NC(=O)NCc1cccc(CN2CCCC2=O)c1,test_scaffolds
CC(C)Cc1nnc(NC(=O)CCCc2cccs2)s1,test_scaffolds
CCNC(=O)N1CCN(C(C(N)=O)c2ccc(F)cc2)CC1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccccc1OC(F)(F)F,test_scaffolds
Cc1ccc(NCC(=O)N(C)Cc2ccco2)cc1C(F)(F)F,test_scaffolds
Cc1ccc(-c2nc(CC(=O)N(C)C(C)C)cs2)o1,test_scaffolds
Cc1cc(C(=O)N(C)C(C)C)c2ccc(F)cc2n1,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c(C(=O)N(C)C(C)C)cc(C3CC3)nc21,test_scaffolds
CCOc1cc(C#N)ccc1OCc1cnn(-c2ccccc2)c1,test_scaffolds
CC(NC(=O)c1ccc(CNC(N)=O)cc1)c1ccc2ccccc2c1,test_scaffolds
C=CCn1c(C)cc(C(=O)COc2ccc3c(c2)OCO3)c1C,test_scaffolds
N#CCCN(Cc1cccs1)CC1CCCO1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N(C1CCCC1)C1CC1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
CSc1cccc(NC(=O)c2ccnc3ccccc23)c1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N(C)C(C)c1ccco1,test_scaffolds
CCOc1cc2c(cc1CNCc1cnc(C)s1)OC(C)C2,test_scaffolds
Cc1cccc(C(=O)NCc2cnn(-c3ccccc3)c2)c1O,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)c1ccnc2ccccc12,test_scaffolds
N#Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1Cl,test_scaffolds
O=C(Oc1ccc(-n2cnnn2)cc1)c1ccnc2ccccc12,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
CC(C)N(CC(N)=O)C(=O)c1ccnc2ccccc12,test_scaffolds
COC(=O)C(C)(C)NC(=O)c1ccc2cc(OC)ccc2n1,test_scaffolds
CC(NC(=O)C(O)c1ccccc1)c1ccc(OC(F)(F)F)cc1,test_scaffolds
CC(c1ccc(F)cc1F)N1CCN(c2nccnc2N)CC1,test_scaffolds
COC(=O)c1cc(F)ccc1CN1CCN(C(=O)OC)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)N(CCC#N)CC2CC2)c(C)c1,test_scaffolds
Cc1cc(C)c(C)c(S(=O)(=O)N(CCC#N)CC2CC2)c1C,test_scaffolds
N#CCCN(CC1CC1)S(=O)(=O)c1ccccc1F,test_scaffolds
CCOc1ccc(NC(=O)NCCc2ccc(NC(C)=O)cc2)cc1,test_scaffolds
O=C(Nc1cccc(N2CCCC2=O)c1)c1c(Cl)cccc1Cl,test_scaffolds
O=C(NCCN1CCOCC1)Nc1nnc(CC2CCCC2)s1,test_scaffolds
O=C(NCC1CCCO1)Nc1nnc(CC2CCCC2)s1,test_scaffolds
COCCNC(=O)N1CCN(C(C)c2ccc(F)cc2F)CC1,test_scaffolds
COCCNC(=O)N1CCN(C(C)c2cccc(OC)c2)CC1,test_scaffolds
CCc1noc(CS(=O)(=O)c2nccn2-c2cccc(C)c2C)n1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)CN2CCCCCC2=O)n1,test_scaffolds
CC(C)(C)C(=O)N1CCCC(C(=O)N2CCCS2(=O)=O)C1,test_scaffolds
C=CCOC(C)C(=O)C(C#N)c1nc2ccccc2o1,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)COc1ccc2c(c1)OCO2,test_scaffolds
CN(Cc1ccccc1F)C(=O)COc1ccc2c(c1)OCO2,test_scaffolds
Cc1ncsc1CCOC(=O)C1CCOc2ccccc21,test_scaffolds
COc1ccc(OCCNC(=O)Nc2ccn(C)n2)cc1,test_scaffolds
CC(NC(=O)Nc1ccn(C)n1)c1ccc2ccccc2c1,test_scaffolds
COC1CCCC(OC(=O)CSc2nnnn2C2CCCC2)C1,test_scaffolds
CC(C)C(=O)N1CCC(C(=O)N2CCOCC2C)CC1,test_scaffolds
CC1COCCN1C(=O)C1(c2ccc(Br)cc2)CC1,test_scaffolds
CC1COCCN1C(=O)c1occc1COc1ccccc1,test_scaffolds
O=C(Cc1ccc(N2CCCC2=O)cc1)OCC1CC1(Cl)Cl,test_scaffolds
CC(=O)NCCCOC(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
COc1ccc(C(=O)OCCCn2ccccc2=O)cc1,test_scaffolds
N#Cc1cccc(C(=O)OCCCn2ccccc2=O)c1,test_scaffolds
COc1cc(C(=O)OCCCn2ccccc2=O)ccc1C,test_scaffolds
Cn1cccc1C(=O)OCCCn1ccccc1=O,test_scaffolds
COC(=O)c1cc(OC)ccc1OC(=O)c1cccc(C(N)=O)c1,test_scaffolds
Cc1ccc(C(N)=O)cc1OC(=O)c1cccc(C(N)=O)c1,test_scaffolds
Cc1ccc(C(N)=O)cc1OC(=O)c1ccc(C(N)=O)cc1,test_scaffolds
CC(C)C(NC(=O)Nc1ccccc1)C(=O)N1CCOCC1C,test_scaffolds
CC1COCCN1C(=O)C1(c2ccc(Cl)cc2)CC1,test_scaffolds
COCc1ccc(C(=O)OCC2CC2(Cl)Cl)o1,test_scaffolds
CCN(C)C(=O)c1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
COc1ccc(SCC(=O)NCC(C)N2CCOCC2)cc1,test_scaffolds
Cc1nc(CN2CCc3sccc3C2)cs1,test_scaffolds
CC(=O)Nc1cccc(OCCNc2ncccc2C#N)c1,test_scaffolds
CC(=O)Nc1cccc(OCCNc2nc3ccccc3s2)c1,test_scaffolds
CC(=O)Nc1cccc(OCCNc2ccc3nnnn3n2)c1,test_scaffolds
CC(=O)Nc1cccc(OCCNc2ccc(C#N)cn2)c1,test_scaffolds
CC(=O)Nc1cccc(OCCNc2ncccc2C(F)(F)F)c1,test_scaffolds
Cc1nc(C(=O)N(C)C)ccc1C(=O)OC(C)c1cccc(F)c1,test_scaffolds
Cc1nc(C(=O)OCCCn2c(=O)[nH]c3ccccc3c2=O)cs1,test_scaffolds
Cc1cccc(-c2nnc(COC(=O)c3cc(C4CC4)[nH]n3)o2)c1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Oc2cc(F)ccc2F)cc1,test_scaffolds
O=C(CCN1CCCC1=O)Oc1ccc(-c2noc(C3CC3)n2)cc1,test_scaffolds
Cc1nc(Sc2ccc3nnc(C(F)(F)F)n3n2)sc1C,test_scaffolds
Cc1cccc(-c2nnc(COC(=O)Cc3csc(C)n3)o2)c1,test_scaffolds
CC(C)N(C)C(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
CNS(=O)(=O)CCCSc1nc2ccccc2o1,test_scaffolds
CNS(=O)(=O)CCCSc1nc2cc(Cl)ccc2o1,test_scaffolds
Cc1ccc2cccc(OCC(=O)N(C)CC(=O)NC(C)(C)C)c2n1,test_scaffolds
Cc1ccc(CN(C)C(=O)CSc2n[nH]c(=O)n2C)o1,test_scaffolds
O=C(NCCn1c(-c2ccccc2)noc1=O)OCC(F)(F)F,test_scaffolds
CCCn1nnnc1CSc1nnc(C2CCCCC2)o1,test_scaffolds
Cc1cccc(-c2nnc(COC(=O)c3ccnc4ccccc34)o2)c1,test_scaffolds
CCCCN(C(=O)c1cnc2sccn2c1=O)c1ccccc1,test_scaffolds
CC(C)C1C(=O)NCCN1C(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
NC(=O)c1ccc(Cl)cc1NC(=O)c1cccc2ncccc12,test_scaffolds
Cc1[nH]c(C(=O)N2CCNC(=O)C2C(C)C)c(C)c1C(=O)OC(C)C,test_scaffolds
CCc1[nH]c(C(=O)N2CCNC(=O)C2C(C)C)c(C)c1C(=O)OC,test_scaffolds
NC(=O)c1ccc(Cl)cc1NC(=O)c1cc(-c2ccccc2)on1,test_scaffolds
CC(C)C1C(=O)NCCN1C(=O)CCn1nnc2ccccc2c1=O,test_scaffolds
NC(=O)c1ccc(Cl)cc1NC(=O)c1ccnc2ccccc12,test_scaffolds
CC(=O)N1CCN(C(=O)CNc2ccc(NC(=O)C3CC3)cc2)CC1,test_scaffolds
CC(=O)N1CCC(C(=O)OCc2cnc(-c3ccccc3)s2)CC1,test_scaffolds
O=C(CCC(=O)c1ccccc1)OCc1ccc2c(c1)OCO2,test_scaffolds
COC(C(=O)NCc1cccc(C(F)(F)F)c1)c1ccccc1,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCC(C(N)=O)CC2)[nH]n1,test_scaffolds
CC(C)(C)c1cc(C(=O)N2CCC(C(N)=O)CC2)[nH]n1,test_scaffolds
COC(=O)c1cccc(OCC(=O)N(C)Cc2cccs2)c1,test_scaffolds
COc1cc(C)ccc1OCC(=O)NCC(=O)Nc1ccc(F)cc1,test_scaffolds
COc1cc(C)ccc1OCC(=O)N1C(C)CCCC1C,test_scaffolds
COc1cc(CNc2nccnc2C#N)c2ccccc2n1,test_scaffolds
COCC(C)NC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
COCC(C)NC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
COCC(C)NC(=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1,test_scaffolds
COc1cc(CNc2ccccc2S(C)(=O)=O)c2ccccc2n1,test_scaffolds
CC(Oc1ccc(-n2cnnn2)cc1)C(=O)NC1CCCCC1C,test_scaffolds
CCOC(C)c1noc(CNc2ncc(Br)cn2)n1,test_scaffolds
Cc1csc(C(C)NC(=O)NC(c2ccccc2)C(C)C)n1,test_scaffolds
COc1ccc(CN(C)C(=O)NC(C)c2nc(C)cs2)cc1F,test_scaffolds
Cc1ccc(OCCCC(=O)N2CCOCC2)cc1C,test_scaffolds
COc1cccc(OC)c1OCC(=O)N1CC(C)CC(C)C1,test_scaffolds
Cc1ccc(C)c(OCC(=O)N2CCCCC2)c1C,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCC(C(=O)N(C)C)CC2)[nH]n1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)c2cc(C(C)(C)C)n[nH]2)CC1,test_scaffolds
CC1CC(Nc2cc(C(N)=O)ccn2)C(=O)N1c1ccccc1,test_scaffolds
O=C(C1CCN(c2cnccn2)CC1)N1CCCc2cc(F)ccc21,test_scaffolds
CC1CC(Nc2ccc(C(=O)N(C)C)cn2)C(=O)N1c1ccccc1,test_scaffolds
Cc1ccc(C)c(CC(=O)N(CCC(N)=O)Cc2ccccc2)c1,test_scaffolds
Cc1ccc(C)c(CC(=O)NCCCS(=O)(=O)c2ccccc2)c1,test_scaffolds
CCN(CC)C(=O)c1cccnc1Sc1ccccc1,test_scaffolds
CC(C)CN(CC(C)C)C(=O)c1cccc2ncccc12,test_scaffolds
CC(C)CN(CC(C)C)C(=O)c1ccnc2ccccc12,test_scaffolds
COCCN(Cc1ccco1)C(=O)C1CC2C=CC1C2,test_scaffolds
COCCC(=O)Nc1scnc1-c1ccc(F)cc1,test_scaffolds
C=CCCC(=O)Nc1scnc1-c1ccc(F)cc1,test_scaffolds
NC(=O)C1CCC(C(=O)Nc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
c1ccc(COCC2CCN(c3ncnc4[nH]cnc34)C2)cc1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(c2)NC(=O)CS3)c(C)n1C(C)C,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)C1CCC(C(N)=O)CC1,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c(C(=O)N3CCC3)cc(C(C)C)nc21,test_scaffolds
O=C(NCCCNc1nc2ccccc2s1)c1cccc(O)c1,test_scaffolds
O=C(Cn1ccc(-c2ccc(F)cc2)n1)NC1CC1,test_scaffolds
Cc1ccc(F)c(NC(=O)C2CCC(C(N)=O)CC2)c1,test_scaffolds
CC(CNc1ccc(C(=O)N(C)C)cn1)Oc1ccccc1Cl,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1cc(C(F)(F)F)ccc1F,test_scaffolds
O=C(Nc1cc(C(F)(F)F)ccc1F)NC1CCC(O)CC1,test_scaffolds
O=C(NCC1CCCO1)Nc1cc(C(F)(F)F)ccc1F,test_scaffolds
COCCOc1ncccc1NC(=O)NC1CCCC1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NCc2nc(-c3cccs3)no2)c1,test_scaffolds
O=C1CN(S(=O)(=O)Cc2cccc(F)c2)CCN1,test_scaffolds
Cc1cccnc1NC(=O)CCC(=O)N(CCC#N)c1ccccc1,test_scaffolds
CCOCCC(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCOCCC(=O)Nc1nc(-c2ccc(OC)cc2)c(C)s1,test_scaffolds
CCOCCC(=O)Nc1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
Cc1ccc(F)cc1C(=O)NCCc1cnn(-c2ccccc2)c1,test_scaffolds
O=C(NCCCOCC1CCCO1)c1ccc2[nH]nnc2c1,test_scaffolds
CCNS(=O)(=O)c1cccc(C(=O)NCCc2cccnc2)c1,test_scaffolds
CNS(=O)(=O)c1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
O=C(CSc1ccncc1)NCc1ccnc(-n2cccn2)c1,test_scaffolds
Cc1ccc(SCCNC(=O)C(C)NC(=O)c2ccco2)cc1,test_scaffolds
O=C(CN1CCN(C(=O)c2cccc(O)c2)CC1)NC1CC1,test_scaffolds
CCOCCC(=O)Nc1nc(-c2ccc(OC)c(Cl)c2)cs1,test_scaffolds
CCOCCC(=O)Nc1nc(-c2ccccc2C)cs1,test_scaffolds
CCOCCC(=O)Nc1nc(-c2c(F)cccc2F)cs1,test_scaffolds
CCOCCC(=O)Nc1nc(-c2ccccc2OC)cs1,test_scaffolds
CCOCCC(=O)Nc1nc(-c2cc(F)ccc2OC)cs1,test_scaffolds
CCOCCC(=O)Nc1ccnn1Cc1cccc2ccccc12,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1ccc(F)c(C#N)c1,test_scaffolds
Cc1ccc(C2CC2C(=O)Nc2ccc(F)c(C#N)c2)s1,test_scaffolds
Cc1cn(CC(=O)Nc2ccc(F)c(C#N)c2)c2ccccc12,test_scaffolds
COc1nc(C(=O)Nc2ccc(F)c(C#N)c2)cc2ccccc12,test_scaffolds
CC(=O)N(C)C(C)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CC(c1ccc(-n2cnc3ccccc32)cc1)N(C)C(=O)C1CCCO1,test_scaffolds
N#Cc1cc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)ccc1F,test_scaffolds
CC1CC1C(=O)Nc1cccc(C(=O)Nc2ccc(F)c(C#N)c2)c1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(F)c(C#N)c3)cn2)n1,test_scaffolds
Cc1ccc2cc(C(=O)Nc3ccc(F)c(C#N)c3)c(C)nc2c1,test_scaffolds
CN(CC(=O)Nc1ccc(F)c(C#N)c1)S(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccc(F)c(C(=O)Nc2ccc3c(c2)oc(=O)n3C)c1,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)c3ccc(OCC4CC4)nc3)ccc21,test_scaffolds
Cc1nn(-c2ccccc2)cc1C(=O)Nc1ccc2c(c1)oc(=O)n2C,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)c3cccc(F)c3F)ccc21,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)Cc3csc(C(C)(C)C)n3)ccc21,test_scaffolds
CCN(C)c1ccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)cc1,test_scaffolds
Cc1nc2cc(C(=O)Nc3ccc4c(c3)oc(=O)n4C)ccc2n1C,test_scaffolds
CCCN(C)c1ccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)cc1,test_scaffolds
O=C(CCn1ccc2ccccc21)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
Cc1cccc(C2(NC(=O)CCCCNC(N)=O)CCCC2)c1,test_scaffolds
Cc1cc(N2CCCN(C(N)=O)CC2)n2c(nc3ccccc32)c1C#N,test_scaffolds
COc1cccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)c1,test_scaffolds
CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)Cc1cccc(C)c1,test_scaffolds
O=C1COc2ccc(NC(=O)c3cc4ccccc4o3)cc2N1,test_scaffolds
COc1cccc2c1OCC(NC(=O)N1CC(C)OC(C)C1)C2,test_scaffolds
CN(C)C(=O)CN(C)C(=O)c1cccc2ncccc12,test_scaffolds
Cc1cc(C(=O)N(C)CC(=O)N2CCOCC2)c(C)o1,test_scaffolds
CCn1c(COc2cccc(C#N)c2)nc2c(F)cccc21,test_scaffolds
CCn1c(COc2ccc(C#N)cc2OC)nc2c(F)cccc21,test_scaffolds
CCn1c(CSc2ccccn2)nc2c(F)cccc21,test_scaffolds
Cn1c(CNC(=O)C(C)(C)c2ccc(F)cc2)nc2ccccc21,test_scaffolds
COC(=O)Nc1cccc(C(=O)Nc2nncs2)c1,test_scaffolds
CN(CCc1ccccn1)C(=O)CCc1ccccc1O,test_scaffolds
O=C(CSc1ccncc1)NCC(=O)NC1CC1,test_scaffolds
Cn1c(C(NC(=O)c2cscn2)c2ccccc2)nc2ccccc21,test_scaffolds
O=C(NCC1CCCO1)c1cccc(CNC(=O)c2cscn2)c1,test_scaffolds
O=C(NCc1ccccc1Oc1ccccc1)c1cscn1,test_scaffolds
COc1ccc(C)cc1CCNCc1cc(C#N)n(C)c1C,test_scaffolds
Cc1c(NC(=O)c2cscn2)cccc1C(=O)N1CCCC1,test_scaffolds
O=C(Nc1ccn(CCc2ccncc2)n1)c1cc(F)c(F)c(F)c1,test_scaffolds
NC(=O)c1cccc(Oc2ccc(NC(=O)c3cscn3)cn2)c1,test_scaffolds
O=C(NCc1ccc2c(c1)OCCCO2)c1cc(F)c(F)c(F)c1,test_scaffolds
CCc1ccc(C(=O)OC2CCCC(OC)C2)o1,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccc(SC)cc2)cs1,test_scaffolds
CC(=O)NCC(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
CC(C(=O)NC1CC1)N1CCN(C(=O)c2ccc(O)cc2)CC1,test_scaffolds
CC(C(=O)NC1CC1)N1CCN(C(=O)c2ccccc2O)CC1,test_scaffolds
CC(C(=O)NC1CC1)N1CCN(C(=O)c2cccc(O)c2)CC1,test_scaffolds
COc1cc(CCC2CCN(C(=O)CNC(C)=O)CC2)cc(OC)c1,test_scaffolds
Cc1nc(C)c(C(=O)NCCc2ccc(-n3cccn3)cc2)s1,test_scaffolds
CNC(=O)C(NC(=O)c1cccn1C)c1ccc(F)c(F)c1,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCC(NS(C)(=O)=O)CC2)[nH]n1,test_scaffolds
Cc1noc(C)c1CC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1cccc(C(=O)NCCc2cnn(-c3ccccc3)c2)c1O,test_scaffolds
COc1ccc(O)c(C(=O)NCCc2cnn(-c3ccccc3)c2)c1,test_scaffolds
O=C(NCCc1cn2ccccc2n1)c1ccc[nH]1,test_scaffolds
O=C(c1ccc(O)c(Cl)c1)N1CCC(c2ccc(O)cc2)CC1,test_scaffolds
Cc1cc(C)n2nc(C(=O)Oc3ccc4c(c3)CCC(=O)N4)nc2n1,test_scaffolds
Cc1ccc(C(=O)OCc2ccccc2Br)cn1,test_scaffolds
CC(C)c1ccc(NC(=O)CN2CCN(S(N)(=O)=O)CC2)cc1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)OCC2CCC(=O)N2)cc1,test_scaffolds
O=C1CCC(COC(=O)c2cccc(OCc3ccccc3)c2)N1,test_scaffolds
Cc1noc(COC(=O)CSc2cc(Cl)ccc2Cl)n1,test_scaffolds
O=C1CCC(COC(=O)c2cncc(Br)c2)N1,test_scaffolds
O=C1CCC(COC(=O)CCC(=O)c2ccc(Cl)cc2)N1,test_scaffolds
O=C1CCC(COC(=O)CC(c2ccccc2)c2ccccc2)N1,test_scaffolds
O=C1CCC(COC(=O)c2ccccc2Cc2ccccc2)N1,test_scaffolds
Cc1noc(COC(=O)CC2CC3CCC2C3)n1,test_scaffolds
O=C1CCC(COC(=O)c2ccc(NC(=O)C3CC3)cc2)N1,test_scaffolds
O=C1CCC(COC(=O)CCn2c(=O)oc3ccccc32)N1,test_scaffolds
O=C1CCC(COC(=O)C2(c3ccccc3)CCC2)N1,test_scaffolds
Cc1noc(COC(=O)C2(c3ccccc3)CCC2)n1,test_scaffolds
Cc1oc(C)c(C(=O)OCC2CCC(=O)N2)c1C,test_scaffolds
CC(C)(C)CC1CCCN1C(=O)c1cscn1,test_scaffolds
O=C(Nc1ccc2nc(C3CCC3)[nH]c2c1)c1cscn1,test_scaffolds
Cc1cccc(NC(=O)N2CCN(C(=O)c3ccnc(F)c3)CC2)c1,test_scaffolds
Cc1cccn(CCCOc2ccc3c(c2)OCO3)c1=O,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1cc(C(F)(F)F)ccc1F,test_scaffolds
NC(=O)C1CCCN1S(=O)(=O)c1cc(F)ccc1Cl,test_scaffolds
N#Cc1cc(S(=O)(=O)N2CCC(n3cncn3)CC2)ccc1F,test_scaffolds
O=S(=O)(c1cc(F)ccc1Cl)N1CCC(n2cncn2)CC1,test_scaffolds
CC(C)(O)CSc1nnc(NCc2ccco2)s1,test_scaffolds
O=C(Nc1cc(C(F)(F)F)ccc1O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
COCCN(Cc1ccccc1)S(=O)(=O)N1CC(C)OC(C)C1,test_scaffolds
O=C(CN1CCN(Cc2ccc(F)c(F)c2)CC1)NC1CC1,test_scaffolds
NC(=O)CNC(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
CCN(Cc1cccs1)C(=O)COc1cccc(OC)c1,test_scaffolds
Cc1ccc(-c2noc(Cn3c(=O)cnc4ccccc43)n2)cc1F,test_scaffolds
Cc1ccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)cn1,test_scaffolds
CCCN(CC(F)F)C(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
Cc1cc(NC(=O)Cn2nccc2-c2ccncc2)no1,test_scaffolds
COc1ccc(CNC(=O)c2cc(CC(C)C)n[nH]2)cn1,test_scaffolds
CCCCN(C)C(=O)C(Cc1ccc(F)cc1)n1nnnc1C,test_scaffolds
CCCCN(C)C(=O)C(Cc1cccc(F)c1)n1nnnc1C,test_scaffolds
CN1C(=O)Cc2cc(-c3csc(-c4cccc(O)c4)n3)ccc21,test_scaffolds
Cc1c(CNCCc2ccc(OC(F)(F)F)cc2)cc(C#N)n1C,test_scaffolds
CN(C(=O)c1cccc(C(=O)N2CCC2)c1)c1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)c2cccc3c2OC(C)C(=O)N3)cc1F,test_scaffolds
COC(=O)N(C)CCCC(=O)Nc1ccccc1-c1cccs1,test_scaffolds
Cc1csc(CNC(=O)Cc2ccccc2Br)n1,test_scaffolds
COC(=O)c1cccc(NC(=O)CCc2ccncc2)c1C,test_scaffolds
O=C(CCc1ccncc1)N(Cc1ccco1)Cc1cccs1,test_scaffolds
CCn1cnnc1-c1ccccc1NC(=O)CSc1ccccc1,test_scaffolds
O=C(Nc1nncs1)c1sccc1OC(F)F,test_scaffolds
CN(C)C(=O)c1ccc(NC(=O)CCc2ccncc2)cc1Cl,test_scaffolds
COC(=O)C1Cc2ccccc2N1C(=O)CCc1nc(C(C)C)no1,test_scaffolds
COc1ccc(N(C)C(=O)c2sccc2OC(F)F)cn1,test_scaffolds
CCOc1cccc(C(C)NC(=O)c2cccc3c2OCC(=O)N3)c1,test_scaffolds
COc1ccccc1NCC(=O)NCCc1nc2ccccc2s1,test_scaffolds
CC(=O)NCC(=O)N1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
N#CC1(NC(=O)c2ccc(NC(=O)c3ccco3)s2)CCCCC1,test_scaffolds
COc1ccncc1NC(=O)c1sccc1OC(F)F,test_scaffolds
O=C(CNC(=O)c1sccc1OC(F)F)Nc1cccnc1,test_scaffolds
O=C(NC1c2ccccc2Oc2ccccc21)C1CCOC1,test_scaffolds
O=C(CCN1CCCC1=O)NC1c2ccccc2Oc2ccccc21,test_scaffolds
NC(=O)N1CCCN(C(=O)CCOc2ccccc2Cl)CC1,test_scaffolds
Cc1cn(CC(=O)N2CCCN(C(N)=O)CC2)c2ccccc12,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)cc1C,test_scaffolds
Cc1cc(C)c(NCC(=O)NC(C)c2ccco2)c(C)c1,test_scaffolds
CSc1ccc(NC(=O)c2sccc2OC(F)F)cn1,test_scaffolds
COc1ccc(NC(=O)CCc2ccncc2)c(Br)c1,test_scaffolds
CC(C)(C)OC(=O)Nc1ccc(NC(=O)CCn2cncn2)cc1,test_scaffolds
CN(C)C(=O)COc1ccc(NC(=O)CCc2ccncc2)c(F)c1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)Nc2cnccc2C)c1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)Nc2cnccc2C)c1C,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)NCC(C)N1CCOCC1,test_scaffolds
Cc1ccncc1NC(=O)C(C)NC1=NS(=O)(=O)c2ccccc21,test_scaffolds
CSc1ncc(C(=O)Nc2cnccc2C)n1-c1ccccc1,test_scaffolds
Cc1ccncc1NC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1,test_scaffolds
NC(=O)c1ccc(NCC(=O)NCc2ccco2)cc1Cl,test_scaffolds
CCOc1ccc(OC)cc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
Cc1cc(C)n2cc(CNc3ccc(C(=O)NC4CC4)cc3)nc2n1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)NCc2cc(F)ccc2F)c1C,test_scaffolds
Cc1nnnn1C(Cc1cccc(F)c1)C(=O)NC(C)C(N)=O,test_scaffolds
O=C(NC1CC1c1ccccc1F)c1ccccn1,test_scaffolds
O=C1CCC(C(=O)NC2CC2c2ccccc2F)N1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cc(-c3cccs3)n[nH]2)c1,test_scaffolds
CC(NC(=O)c1ccc(-c2ccccc2)cc1)C(C)N1CCOCC1,test_scaffolds
COc1cccc(C(C#N)NC(=O)Cc2cccc(Cl)c2)c1OC,test_scaffolds
OC(CNc1ncccc1C(F)(F)F)COc1ccc(F)c(F)c1,test_scaffolds
N#Cc1ccc(NCC(O)COc2ccc(F)c(F)c2)nc1,test_scaffolds
N#Cc1cccnc1NCC(O)COc1ccc(F)c(F)c1,test_scaffolds
CC(c1ccc(F)c(F)c1)N(C)Cc1nc(N)nc(N(C)C)n1,test_scaffolds
O=C(OCCN1CCCC1=O)c1ccc(Cn2ccccc2=O)o1,test_scaffolds
COc1cccc(C(=O)NCc2cnn(-c3ccccc3)c2)c1O,test_scaffolds
Cc1ccnc(N2CCC(CN3CCCCC3=O)CC2)n1,test_scaffolds
CC(C)(C)C(=O)NCCNc1nc2ccccc2cc1CO,test_scaffolds
CCn1c(C)cc(C(=O)CN2CCN(S(N)(=O)=O)CC2)c1C,test_scaffolds
CN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)N1CCOCC1,test_scaffolds
CSc1nsc(NC(=O)c2cn(Cc3ccccc3)nn2)n1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(N)=O)c(F)c1,test_scaffolds
Cc1ccccc1OCCCNC(=O)NC1CCCC1,test_scaffolds
O=C(NCc1ccc(Cl)cc1)NCc1cc(F)ccc1F,test_scaffolds
O=C(NCc1ccc(F)cc1)NCc1cc(F)ccc1F,test_scaffolds
COc1ccc(CNC(=O)NCc2cc(F)ccc2F)cc1OC,test_scaffolds
COc1ccccc1CNC(=O)NCc1cc(F)ccc1F,test_scaffolds
O=C(NCc1cc(F)ccc1F)NCc1ccccc1Cl,test_scaffolds
Cc1ccc(CNC(=O)NCc2cc(F)ccc2F)cc1,test_scaffolds
CC(C)(C)c1csc(CNC(=O)NCc2ccc(F)cc2)n1,test_scaffolds
COc1ccccc1CNC(=O)NCc1nc(C(C)(C)C)cs1,test_scaffolds
Cc1cccc(CNC(=O)NCc2cc(F)ccc2F)c1,test_scaffolds
CCC(NC(=O)NCC1CCOC1)c1nc(C)cs1,test_scaffolds
CCC(CC)CNC(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
O=C(CN1CCOc2ccccc21)N1CCCC1c1cccs1,test_scaffolds
CCC(NC(=O)NCc1cc(F)ccc1F)c1ccc(OC)cc1,test_scaffolds
CC(C)(C)c1csc(CCNC(=O)NC2CCOCC2)n1,test_scaffolds
CC(NC(=O)NCCc1nc(C(C)(C)C)cs1)c1ccncc1,test_scaffolds
CC(C)(C)c1csc(CCNC(=O)NCc2ccncc2)n1,test_scaffolds
COc1ccc(CNC(=O)CN(C)Cc2ccc(C#N)cc2)cc1,test_scaffolds
CC(NC(=O)C(C)N(C)Cc1ccc(C#N)cc1)c1ccc(F)cc1,test_scaffolds
CC1CN(C(=O)NCc2nc(C(C)(C)C)cs2)CC(C)O1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)NC1CCCC1C,test_scaffolds
CC1CCCC1NC(=O)NCc1ccccc1CN1CCOCC1,test_scaffolds
CCOC(=O)C(C)N1CCN(Cc2ccccc2)C(C)(C)C1,test_scaffolds
Cc1ccc(SCC(=O)N(C)Cc2cnn(C)c2)c(C)c1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1cc(F)ccc1F,test_scaffolds
Cc1ccnc(NCc2cccc(Cl)c2F)n1,test_scaffolds
CNC(=O)CCOc1ccc(NC(=O)NC2CCC(C)CC2)cc1,test_scaffolds
CC(C)(C)c1csc(CCNC(=O)NCc2cccnc2)n1,test_scaffolds
NC(=O)CCSc1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
CC1CCCCC1NC(=O)Nc1ccccc1SCCC(N)=O,test_scaffolds
CCn1c(C)cc(C(=O)CN2CCN(CC(=O)NC(C)C)CC2)c1C,test_scaffolds
Cc1ccc2cccc(OCc3cnn(-c4ccccc4)n3)c2n1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)CNc1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1cc(-n2c(C)cc(-c3csc(-c4ccoc4)n3)c2C)no1,test_scaffolds
O=C1CCc2cc(-c3csc(-c4ccoc4)n3)ccc2N1,test_scaffolds
c1cc(-c2nc(-c3ccc4c(c3)OCO4)cs2)co1,test_scaffolds
N#CCCN1CCN(Cc2ccc(Br)cc2)CC1,test_scaffolds
COc1cc(CN2CCN(CCC#N)CC2)ccc1OC(C)=O,test_scaffolds
N#CCCN1CCN(Cc2ccc(Cl)cc2Cl)CC1,test_scaffolds
CCOc1ccccc1CN1CCN(CCC#N)CC1,test_scaffolds
N#CCCN1CCN(Cc2c(Cl)cccc2Cl)CC1,test_scaffolds
COc1cccc(CN2CCN(CCC#N)CC2)c1,test_scaffolds
C=C(C)CN1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1,test_scaffolds
CC(=CC(=O)OCCNc1ncccn1)c1ccc(F)cc1,test_scaffolds
CC(=CC(=O)OCCNc1ncccn1)c1ccccc1Cl,test_scaffolds
COc1cccc(CN2CCN(CCC#N)CC2)c1OC(C)C,test_scaffolds
CCOc1c(CN2CCN(CCC#N)CC2)cccc1OC,test_scaffolds
COc1cccc(CN2CCN(CCC#N)CC2)c1OC,test_scaffolds
CCCOc1ccccc1CN1CCN(CCC#N)CC1,test_scaffolds
CC(C)Oc1ccccc1CN1CCN(CCC#N)CC1,test_scaffolds
CC(C)COc1ccccc1CN1CCN(CCC#N)CC1,test_scaffolds
CCC(C)Oc1ccccc1CN1CCN(CCC#N)CC1,test_scaffolds
COc1ccc(Br)cc1CN1CCN(CCC#N)CC1,test_scaffolds
CCCOc1cccc(CN2CCN(CCC#N)CC2)c1,test_scaffolds
CC(C)Oc1cccc(CN2CCN(CCC#N)CC2)c1,test_scaffolds
CC(C)COc1cccc(CN2CCN(CCC#N)CC2)c1,test_scaffolds
CCC(C)Oc1cccc(CN2CCN(CCC#N)CC2)c1,test_scaffolds
CCOc1cccc(CN2CCN(CCC#N)CC2)c1,test_scaffolds
CCc1ccc(C(=O)OCc2ccccc2C(N)=O)o1,test_scaffolds
CC(C)Oc1ccc(C(=O)OCc2ccccc2C(N)=O)cn1,test_scaffolds
COc1ccc(CC(=O)NCc2cc(OC)c(OC)cc2Cl)cc1,test_scaffolds
COc1cc(Cl)c(CNC(=O)Cc2ccccc2)cc1OC,test_scaffolds
COc1cc(Cl)c(CNC(=O)Cc2ccccc2C)cc1OC,test_scaffolds
COc1cccc(C(=O)NCC2(c3ccccc3)CC2)c1O,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1cc(F)c(F)cc1F,test_scaffolds
CCCNC(=O)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3,test_scaffolds
O=C(CC1CCCC1)Nc1ccccc1C(=O)N1CCOCC1,test_scaffolds
Cc1cc(S(=O)(=O)NCC(=O)Nc2cccc(F)c2)ccc1F,test_scaffolds
Cc1cc(S(=O)(=O)NCC(=O)Nc2ccc(F)cc2)ccc1F,test_scaffolds
CCc1c(C(=O)COc2ccc(C(C)=O)c(F)c2)[nH]c(C)c1C(C)=O,test_scaffolds
Cc1cc(C)n(CCOC(=O)C2CCCN(C(=O)C3CC3)C2)n1,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2CCC(C)CC2)cc1F,test_scaffolds
CC(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1F,test_scaffolds
CC(NC(=O)NCc1nnc2ccccn12)c1ccncc1,test_scaffolds
CC(=O)c1ccc(OCCOc2ccc(C#N)cc2)cc1F,test_scaffolds
CC(=O)c1ccc(OCc2cc(=O)n3c(C)csc3n2)cc1F,test_scaffolds
CC(=O)c1ccc(OCC(=O)Nc2ccnn2C2CCCC2)cc1F,test_scaffolds
c1ccc2c(CSc3nnnn3C3CCOCC3)cccc2c1,test_scaffolds
NC(=O)c1ccccc1NC(=O)Cc1coc(-c2cccs2)n1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(C)c(Br)c2)s1,test_scaffolds
CCc1nnc(NC(=O)C(CC)Oc2ccccc2C)s1,test_scaffolds
CCc1nnc(NC(=O)C(CC)Oc2ccc(C)cc2)s1,test_scaffolds
CC(NC(=O)NCC(=O)N1CCCC1)c1ccncc1,test_scaffolds
CCCOc1ccccc1C(=O)Nc1nnc(CC)s1,test_scaffolds
CCc1ccc(OC(C)C(=O)Nc2nnc(CC)s2)cc1,test_scaffolds
O=C(CNS(=O)(=O)Cc1ccccc1)OC1CCCCC1,test_scaffolds
CCc1nnc(NC(=O)C(C)Oc2c(C)cccc2C)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OCCOC)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccccc2OC(C)C)s1,test_scaffolds
CCc1nnc(NC(=O)C(C)Oc2ccccc2C(C)CC)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OC(C)CC)cc2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(OC(C)CC)c2)s1,test_scaffolds
CC(NC(=O)NCCCCN1CCOCC1)c1ccncc1,test_scaffolds
COc1ccc(O)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1,test_scaffolds
CC(C)c1nc(CNC(=O)c2cc(F)ccc2F)cs1,test_scaffolds
CS(=O)(=O)c1ccccc1C(=O)NCCCN1CCOCC1,test_scaffolds
CCOc1ccc(CNC(=O)NCc2ccc(F)cc2)cc1F,test_scaffolds
CCOc1ccc(CNC(=O)NCc2ccccc2OC)cc1F,test_scaffolds
Cc1cc(Cl)ccc1OC(=O)CNC(=O)c1ccccc1,test_scaffolds
CSc1nsc(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)n1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(C)c2O)s1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(OC)c2O)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(OC)ccc2O)s1,test_scaffolds
CNC(=O)c1cc(NC(=O)Nc2cnn(CC(C)C)c2)ccc1F,test_scaffolds
O=C(CSc1nnc(-c2ccccc2)o1)NCc1ccccn1,test_scaffolds
O=C(Nc1cccc(OC(F)F)c1)N(CCO)C1CC1,test_scaffolds
CCC1C(=O)NCCN1C(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
COc1ccccc1N1CCN(C(=O)C(O)c2ccccc2)CC1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(CC(C)C)s2)c1O,test_scaffolds
COc1ccc(NC(=O)CCc2nc(C)no2)cn1,test_scaffolds
CC(C)Cn1cc(NC(=O)Nc2cccnc2-n2cncn2)cn1,test_scaffolds
Cc1noc(CCC(=O)OCc2nc3ccccc3s2)n1,test_scaffolds
CN(CCOc1ccccc1)C(=O)C1(c2ccccc2)CC1,test_scaffolds
CCOc1ccc(OC(=O)CNC(=O)c2ccccc2)cc1,test_scaffolds
CCCCc1nnc(NC(=O)c2cccc(OC)c2O)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2cc(OC)ccc2O)s1,test_scaffolds
COc1ccc(O)c(C(=O)Nc2nnc(C)s2)c1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cccc(OC)c2O)s1,test_scaffolds
CC(CCc1ccccc1)NC(=O)c1ccc(CNC(N)=O)cc1,test_scaffolds
COCCN(Cc1ccccc1)C(=O)c1[nH]c(C)c(C(C)=O)c1C,test_scaffolds
COc1ccc2cc(C(C)C(=O)N3CCN(C)CC3)ccc2c1,test_scaffolds
NC(=O)CCN(CCc1ccccc1)C(=O)Nc1ccc(Cl)cc1,test_scaffolds
NC(=O)CCN(CCc1ccccc1)C(=O)Nc1ccccc1,test_scaffolds
NC(=O)CCN(CCc1ccccc1)C(=O)Nc1cccc(Cl)c1,test_scaffolds
COc1cc(C)cc(OC)c1OCC(=O)N1CCCCC1,test_scaffolds
CN(C(=O)CN(C)S(=O)(=O)c1ccccc1F)c1ccccc1,test_scaffolds
C=CCc1ccccc1OCC(=O)N1CCCCC1,test_scaffolds
COc1cccc(C(N)=O)c1OCC(=O)N1CCCCC1,test_scaffolds
CN(CC(=O)Nc1ccccc1Cl)C(=O)COc1ccccn1,test_scaffolds
COc1ccc(OC)c(C2CCCN2C(=O)c2c(F)cccc2F)c1,test_scaffolds
CCN(CCCNC(=O)c1c(C)cc(C)[nH]c1=O)c1ccccc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2c(F)cccc2F)c(OC)c1,test_scaffolds
O=C(Nc1cccc(C(=O)N2CCN(CCO)CC2)c1)C1CC1,test_scaffolds
Cc1cccc2c(=O)n(CCC(=O)N3CCN(CCO)CC3)cnc12,test_scaffolds
Cn1cccc1C1CCCCCN1C(=O)CNC(=O)c1cccs1,test_scaffolds
OC(CNCc1ccc(-c2ccc(Cl)cc2)o1)c1ccco1,test_scaffolds
CCOc1cc2c(cc1CNCC(O)c1ccco1)OC(C)C2,test_scaffolds
CC(C)=CC1C(C(=O)N2CCCC(O)C2)C1(C)C,test_scaffolds
O=C(NCc1ccc(Cl)cc1Cl)C(O)c1ccccc1,test_scaffolds
CSc1nsc(NC(=O)c2cnn(Cc3ccccc3)c2)n1,test_scaffolds
O=C(NCCOc1ccc(F)c(F)c1)NC1CCCC1,test_scaffolds
O=C(Nc1ccc(F)cc1)NC1CCN(c2ccccc2)C1,test_scaffolds
COc1cccc(CNC(=O)C(O)c2ccccc2)c1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)NC1CCc2ccc(F)cc21,test_scaffolds
CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCC2)cc1,test_scaffolds
O=C(CC1C(=O)NCCN1C(=O)C1CCC1)OCCc1ccccc1,test_scaffolds
O=C(Nc1ccccc1C(F)(F)F)N(CC(F)F)C1CC1,test_scaffolds
O=C(Nc1ccc(F)cc1)N(CC(F)F)C1CC1,test_scaffolds
Cc1ccc(NC(=O)N(CC(F)F)C2CC2)cc1,test_scaffolds
O=C(NC1CCCCC1)c1cccc(NC(=O)C2CCC2)c1,test_scaffolds
CC(C)N(CC(N)=O)C(=O)C(Cc1ccccc1)n1cnnn1,test_scaffolds
O=C(NCC1CCCO1)c1cccc(NC(=O)C2CCC2)c1,test_scaffolds
CCOC(=O)C1CCN(C(=O)NC2CCN(c3ccccc3)C2)CC1,test_scaffolds
Cc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1O,test_scaffolds
COc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1O,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(Cl)cc2O)s1,test_scaffolds
COc1ccc(O)c(C(=O)Nc2nnc(C(C)C)s2)c1,test_scaffolds
COCc1cc(C)nc(SCc2nc(N)nc(N(C)C)n2)c1C#N,test_scaffolds
CCc1nc2ccccc2c(C(=O)NC(C)C(N)=O)c1C,test_scaffolds
COc1ccc(CNC(=O)c2ccc(N3CCCC3)c(F)c2)cc1F,test_scaffolds
N#Cc1c(N)oc2c(-c3ccc(F)cc3)snc12,test_scaffolds
N#Cc1c(N)oc2c(-c3cccc(Cl)c3)snc12,test_scaffolds
CNc1nc(N)c(C(=O)c2cc(OC)c(OC)c(OC)c2)s1,test_scaffolds
Cc1nc2nc(N)nn2c(C)c1CCC(=O)NCC(=O)N1CCCC1,test_scaffolds
Cc1cc(NC(=O)c2cc(C)on2)n(-c2ccc(Cl)cc2)n1,test_scaffolds
O=C(C(O)c1ccccc1)N(Cc1cccs1)Cc1cccs1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N2CCNC(=O)C2CC)c1C,test_scaffolds
CCC1C(=O)NCCN1C(=O)c1ccc2cc(OC)ccc2n1,test_scaffolds
CCC1C(=O)NCCN1C(=O)CCn1nnc2ccccc2c1=O,test_scaffolds
CCC1C(=O)NCCN1C(=O)C1C(C=C(C)C)C1(C)C,test_scaffolds
CCC1C(=O)NCCN1C(=O)CCC1Cc2ccccc2NC1=O,test_scaffolds
CCOC(=O)CC(c1ccncc1)c1oc(CO)cc(=O)c1O,test_scaffolds
O=C(Cc1cccc(O)c1)NC1CC1c1ccccc1F,test_scaffolds
N#Cc1c2c(c(N)[nH]c1=O)C(c1ccccc1)C(C#N)C(N)=N2,test_scaffolds
CC(c1ccccn1)N(C)C(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
CCOCc1ccccc1NC(=O)N(Cc1cccc(O)c1)C1CC1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1cccc(-n2nccc2C)c1,test_scaffolds
Cc1noc(C)c1CNC(=O)Nc1cccc(-n2nccc2C)c1,test_scaffolds
Cc1cc(Sc2ncccn2)ccc1NC(=O)NCC1CCOC1,test_scaffolds
O=C(CNC(=O)Nc1cccc(C(=O)c2ccccc2)c1)NC1CC1,test_scaffolds
O=C(NCC1CCOC1)Nc1cccc(C(=O)c2ccccc2)c1,test_scaffolds
CNC(=O)CCOc1ccc(NC(=O)NC(C)C2CCCO2)cc1,test_scaffolds
O=C(Cc1n[nH]c2ccccc12)N(CC(F)F)C1CC1,test_scaffolds
CCNC(=O)COc1ccc(-c2csc(C)n2)cc1,test_scaffolds
O=C(CNc1ccccc1S(=O)(=O)C(F)F)NCc1ccco1,test_scaffolds
Cc1cccc(C)c1OCCNC(=O)Nc1ccn(C)n1,test_scaffolds
Cn1ccc(NC(=O)N2CCN(C(=O)C3CCCO3)CC2)n1,test_scaffolds
CCCNS(=O)(=O)c1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
Cc1cc(OCC(=O)N2CCCc3ccccc32)nnc1C,test_scaffolds
NC(=O)c1cccc(-c2nc(-c3c[nH]c4ccccc34)cs2)c1,test_scaffolds
CSc1ccsc1C(=O)Nc1nncs1,test_scaffolds
COCCOC(=O)c1ccc(-c2ccccc2F)s1,test_scaffolds
C=CCOC(=O)Cc1csc(-c2ccc(C)o2)n1,test_scaffolds
CS(=O)(=O)NCCSc1nc2ccccc2o1,test_scaffolds
CS(=O)(=O)NCCSc1nc2ccccc2n1-c1ccccc1,test_scaffolds
Fc1cc(CCNCc2ccco2)c2c(c1)COCO2,test_scaffolds
Cc1ccc(CNCCc2cc(F)cc3c2OCOC3)o1,test_scaffolds
CS(=O)(=O)NCCSc1nnnn1C1CCCC1,test_scaffolds
CS(=O)(=O)NCCn1c(-c2ccccc2)noc1=O,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(OC(F)F)c2)cc1F,test_scaffolds
COC(=O)c1cccc(COC(=O)c2ccc(C(F)(F)F)nc2)c1,test_scaffolds
O=C(OCc1ccccc1)c1ccc(C(F)(F)F)nc1,test_scaffolds
COc1ccccc1COC(=O)c1ccc(C(F)(F)F)nc1,test_scaffolds
COCCNC(=O)C(C)Sc1cc(C)c2ccccc2n1,test_scaffolds
CC(=O)Nc1ccc(C(=O)n2nc(C)c(Cc3ccccc3)c2C)cc1,test_scaffolds
Cc1cccc(CCCOC(=O)c2ccc(C(F)(F)F)nc2)n1,test_scaffolds
CCOC(=O)C1CCN(C(=O)COc2ccc(C)cc2OC)CC1,test_scaffolds
CCn1ccnc1S(=O)(=O)Cc1ccc(-n2cccn2)cc1,test_scaffolds
N#Cc1cccnc1NCCOC(=O)c1ccc2c(c1)OCO2,test_scaffolds
COc1ccc(CNC(=O)N(C)Cc2cccc(C#N)c2)cc1F,test_scaffolds
CCNC(=O)c1cccc(NC(=O)CCCc2ccccc2)c1,test_scaffolds
CC(=O)N(C)c1cccc(NC(=O)CCCc2ccccc2)c1,test_scaffolds
O=C1CC(C(=O)OCC2CC2(Cl)Cl)c2ccccc2N1,test_scaffolds
O=C(OCC1CC1(Cl)Cl)c1ccc(Cn2ccccc2=O)o1,test_scaffolds
N#Cc1ccc(CNC(=O)NCc2cccc(OC(F)F)c2)c(F)c1,test_scaffolds
COc1ccc(C(C)NC(=O)NCc2cccc(F)c2)cc1F,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)NCc2cccc(F)c2)cc1,test_scaffolds
CC(C)C(=O)Nc1ccc(CNC(=O)NCc2cccc(F)c2)cc1,test_scaffolds
NC(=O)COC(=O)c1ccc(Sc2ccccn2)cc1,test_scaffolds
O=S(=O)(N=c1[nH]c(CN2CCOCC2)cs1)c1cccnc1,test_scaffolds
O=S(=O)(c1cccs1)N1CCCn2ncnc21,test_scaffolds
COc1ccsc1C(=O)NCC(=O)N(C)Cc1cccnc1,test_scaffolds
Cc1nc(-c2c[nH]c(C(=O)N3CCCCC3C)c2)cs1,test_scaffolds
CCC(C)n1nccc1NC(=O)c1cc(-c2csc(C)n2)c[nH]1,test_scaffolds
Cc1cccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1O,test_scaffolds
COc1cccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1O,test_scaffolds
COc1ccc(O)c(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1,test_scaffolds
O=C1CCCN1c1ccc(S(=O)(=O)Nc2ccccc2O)cc1,test_scaffolds
CC(OC(=O)c1cccnc1)c1ccc(Cl)cc1,test_scaffolds
CN(C)C(=O)CN(C)C(=O)c1ccc(-c2ccccc2F)s1,test_scaffolds
Cc1cc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)no1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(C(=O)Nc3ccnc(C)c3)C2)cc1,test_scaffolds
CC(C)OCCC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
CC1CN(CCCNC(=O)c2ccc(O)c(Cl)c2)CC(C)O1,test_scaffolds
CC(=O)NCC(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)CCc3c(C)n[nH]c3C)cc2)cs1,test_scaffolds
O=C(Nc1ccc2[nH]ncc2c1)c1ccc(-n2cncn2)nc1,test_scaffolds
CC(C)c1noc(OCC(=O)c2ccc3c(c2)CCC3)n1,test_scaffolds
Cc1cc(C(=O)Nc2nncs2)cc(C)c1OC(F)F,test_scaffolds
Cc1ccc(F)c(C(=O)NC(C)c2csc(C)n2)c1,test_scaffolds
Cc1ccc(O)c(C(=O)NC(C)c2csc(C)n2)c1,test_scaffolds
CCCOc1ccc(CNC(=O)c2cc[nH]n2)cn1,test_scaffolds
O=C(Nc1ccccc1F)c1cc(-c2cccs2)n[nH]1,test_scaffolds
CN(Cc1ccccc1)C(=O)C1CCCN1C(=O)C1CC1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)Nc2cccc3c2CCCC3)o1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)Nc2cccc3cccnc23)o1,test_scaffolds
Cc1cccc(OC(=O)CSc2nncn2C(C)C)c1,test_scaffolds
CCc1nc(CNC(=O)c2cc(C)ccc2F)cs1,test_scaffolds
CCc1nc(CNC(=O)c2ccc(Br)c(F)c2)cs1,test_scaffolds
CCc1nc(CNC(=O)c2cccc(NC(=O)NC(C)C)c2)cs1,test_scaffolds
CCc1nc(CNC(=O)c2cc(F)ccc2F)cs1,test_scaffolds
CCc1nc(CNC(=O)c2ccc(OC)c(OC)c2OC)cs1,test_scaffolds
O=C(NCC(O)c1cccc(C(F)(F)F)c1)Nc1ccc(F)cc1,test_scaffolds
O=C(NCC(O)c1cccc(C(F)(F)F)c1)Nc1ccccc1,test_scaffolds
O=C(NCC(O)c1cccc(C(F)(F)F)c1)Nc1cccc(F)c1,test_scaffolds
N#Cc1cccc(NC(=O)NCC(O)c2cccc(C(F)(F)F)c2)c1,test_scaffolds
COc1ccccc1CNC(=O)NCc1ccc(Cl)cc1OC,test_scaffolds
Cc1nc(SCC(=O)Nc2ccccn2)c(C#N)c(C)c1C,test_scaffolds
CC(C)C(NC(=O)N1CCc2ccccc21)c1nnc2n1CCC2,test_scaffolds
CC(C)C(NC(=O)N1c2ccccc2CC1C)c1nnc2n1CCC2,test_scaffolds
CN(C)c1nnc(SCCOc2ccc(C#N)cc2)s1,test_scaffolds
COc1cc(CN2CCN(C(C)=O)CC2)cc(OC)c1OC,test_scaffolds
COc1cc(CN2CCN(C(C)=O)CC2)cc(OC)c1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(C)c2O)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(OC)c2O)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(OC)ccc2O)s1,test_scaffolds
O=c1c2ccccc2ncn1Cc1csc(-c2ccoc2)n1,test_scaffolds
O=C(CN1CCN(C(=O)c2ccc(O)cc2)CC1)NC1CC1,test_scaffolds
Cc1cccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)c1O,test_scaffolds
NC(=O)c1ccccc1NC(=O)CC1CCCc2ccccc21,test_scaffolds
O=C(CC1CCCc2ccccc21)Nc1cnn(-c2ccccc2)c1,test_scaffolds
O=C(c1ccc2ccccc2c1O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
COC(=O)c1sc(NC(=O)c2occc2-c2ccccc2)nc1C,test_scaffolds
CC(=O)NC(C(=O)N1CCN(CCO)CC1)C1CCCC1,test_scaffolds
O=C(c1ccccc1OCC1CCCO1)N1CCN(CCO)CC1,test_scaffolds
C#CCOc1cccc(NC(=O)c2ccc(-n3nc(C)cc3C)nc2)c1,test_scaffolds
C#CCOc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)nc2)cc1,test_scaffolds
N#CCCSc1ccccc1NC(=O)C1COCCO1,test_scaffolds
COCCC(=O)Nc1ccc(OCc2noc(C)n2)cc1,test_scaffolds
C=CCCC(=O)Nc1ccc(OCc2noc(C)n2)cc1,test_scaffolds
COc1cccc(C2CCCN2C(=O)C2CCC(=O)N2)c1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2cccc(OC)c2O)c1,test_scaffolds
COc1cccc(C(=O)N2CCCC2c2ccccc2)c1O,test_scaffolds
Cc1cccc(C)c1NC(=O)c1cccc(NC(=O)c2cccnc2)c1,test_scaffolds
Cc1ccc(CNC(=O)C2CCCN2C(=O)C2CC2)cc1,test_scaffolds
Cc1noc(CCC(=O)OC2c3ccccc3-c3ccccc32)n1,test_scaffolds
Cc1cccc2sc(NC(=O)C3CCCN3C(=O)C3CC3)nc12,test_scaffolds
O=C(NCc1cccc(C(F)(F)F)c1)C1CCCN1C(=O)C1CC1,test_scaffolds
COc1ccc(CN(C)C(=O)C2CCCN2C(=O)C2CC2)cc1,test_scaffolds
Cc1ccc(OCCNC(=O)CCc2nc(C)no2)cc1,test_scaffolds
CN(Cc1ccc(Cl)cc1)C(=O)C1CCCN1C(=O)C1CC1,test_scaffolds
CC(C)n1cnnc1SCC(=O)Oc1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1nc(C)c(CCNC(=O)c2cccc3c2ccn3C)s1,test_scaffolds
CC(=O)NCC(=O)N(Cc1ccco1)c1ccc(C)cc1,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)C1CCCN1C(=O)C1CC1,test_scaffolds
Cc1noc(CCC(=O)NCc2ccccc2CN2CCOCC2)n1,test_scaffolds
Cc1noc(CCC(=O)N(Cc2ccccc2F)C2CC2)n1,test_scaffolds
COc1ccc(CN(C(=O)CCc2nc(C)no2)C2CC2)cc1,test_scaffolds
COc1ccc(OC)c(C(C)NC(=O)C2CCCN2C(=O)C2CC2)c1,test_scaffolds
CN(CCC#N)C(=O)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
Cc1noc(CCC(=O)N(Cc2ccc(C(C)C)cc2)C2CC2)n1,test_scaffolds
Cc1noc(CCC(=O)N(Cc2c(F)cccc2Cl)C2CC2)n1,test_scaffolds
Cc1noc(CCC(=O)N(C)CCOc2ccc(F)cc2)n1,test_scaffolds
Cc1ccc(OCCN(C)C(=O)CCc2nc(C)no2)cc1,test_scaffolds
CC(C#N)CSc1ccccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
CC(C#N)CSc1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
Cc1noc(CCC(=O)Nc2cccc(C#Cc3ccccn3)c2)n1,test_scaffolds
CC(C#N)CSc1ccccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)C2CCCN2C(=O)C2CC2)cc1,test_scaffolds
Cc1ccc(NC(C)C(=O)Nc2sccc2C(N)=O)c(C)c1,test_scaffolds
O=C(NCc1cccc(F)c1)C1CCCN1C(=O)C1CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)c2cc(C)n(CC)c2C)CC1,test_scaffolds
COc1cccc(CNC(=O)C2CCCN2C(=O)C2CC2)c1OC,test_scaffolds
Cc1noc(CCC(=O)N(C2CC2)C(C)c2ccccc2Cl)n1,test_scaffolds
Cc1noc(CCC(=O)N(Cc2cccc(F)c2)C2CC2)n1,test_scaffolds
Cc1ccc(CNC(=O)C2CCCN2C(=O)C2CC2)c(C)c1,test_scaffolds
COc1ccc(C(C)NC(=O)C2CCCN2C(=O)C2CC2)c(OC)c1,test_scaffolds
COc1cccc(C2(C(=O)Nc3cnccc3OC)CCCC2)c1,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)C1CCCN1C(=O)C1CC1,test_scaffolds
COCCC(C)NC(=O)C1(c2cccc(OC)c2)CCCC1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)C1CCCN1C(=O)C1CC1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)C2CCCN2C(=O)C2CC2)cc1,test_scaffolds
Cc1nnc(SCC(=O)Nc2nnc(SCC#N)s2)s1,test_scaffolds
O=C(CCSc1nnnn1-c1ccccc1)NC1CCCC1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)NCC(=O)N1CCCC1,test_scaffolds
COc1cccc(C(=O)N2CCCC2c2ccc(F)cc2)c1O,test_scaffolds
Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCOCC1C,test_scaffolds
Cc1ccc(C)n1-c1sccc1C(=O)N(C)CC(=O)N(C)C,test_scaffolds
CN(Cc1nc(-c2cccs2)no1)C(=O)CSc1ccccc1,test_scaffolds
Cc1cc(NC(=O)CSc2nc3ccccc3o2)ccn1,test_scaffolds
Cc1ccc(NC(=O)C2COCCO2)cc1C(=O)NC(C)C,test_scaffolds
CC(=O)c1cccc(OC(C)C(=O)NCC2(C)CCCC2)c1,test_scaffolds
CC1(CNC(=O)c2ccc(=O)n(-c3ccc(F)cc3)n2)CCCC1,test_scaffolds
CC(=O)N1CCc2cc(C(=O)NCC3(C)CCCC3)ccc21,test_scaffolds
Cc1ccc(CC(C)NC(=O)c2ccccc2-n2cnnn2)c(C)c1,test_scaffolds
Cc1ccc(CC(C)NC(=O)c2sccc2-n2cnnn2)c(C)c1,test_scaffolds
O=C(NCc1cnn(-c2ccccc2)c1)c1c(Cl)cccc1Cl,test_scaffolds
COC(=O)c1cccc(S(=O)(=O)N2CC(C)c3ccccc32)c1C,test_scaffolds
CNC(=O)C(NC(=O)C(C)(C)c1ccccc1)c1ccc(F)c(F)c1,test_scaffolds
COc1cccc(C2(C(=O)N(C)CCC#N)CCCC2)c1,test_scaffolds
COC(=O)c1cccc(S(=O)(=O)N2CCc3ccc(F)cc32)c1C,test_scaffolds
CN(c1ccc(Cl)cn1)S(=O)(=O)Cc1cccc(C#N)c1,test_scaffolds
CC1CCC(N2CC(C(=O)Nc3ccc(Cl)cn3)CC2=O)CC1,test_scaffolds
Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1,test_scaffolds
CC(C)Cn1cc(NC(=O)Nc2cccc(S(C)=O)c2)cn1,test_scaffolds
CC1CCN(C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)CC1,test_scaffolds
Cc1n[nH]c(C)c1CCC(=O)NCC1CCCc2ccccc21,test_scaffolds
CC(NC(C)c1ccc(F)c(F)c1)C(=O)NCc1ccc(F)cc1,test_scaffolds
COc1ncccc1CNC(=O)CCc1c(C)n[nH]c1C,test_scaffolds
CC(NC(C)c1ccc(F)c(F)c1)C(=O)NCc1cccs1,test_scaffolds
CCOc1ncccc1CNC(=O)CCc1c(C)n[nH]c1C,test_scaffolds
C=CCn1c(C)cc(C(=O)CN(C)Cc2cnn(C)c2)c1C,test_scaffolds
Cc1cc(C(=O)CN(C)Cc2cnn(C)c2)c(C)n1CC(F)(F)F,test_scaffolds
O=C(NCCCC(=O)N1CCN(CCO)CC1)NC1CCCCC1,test_scaffolds
Cn1nccc1CNC(=O)c1occc1CSc1ccccc1,test_scaffolds
Cc1n[nH]c(C)c1CCC(=O)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
O=C(COn1nnc2ccccc21)NC(c1ccccc1)C1CC1,test_scaffolds
CC(=O)c1ccc(C)cc1OCC(=O)NC(C1CC1)C1CC1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1F)Nc1cccc(F)c1,test_scaffolds
CCn1nnc2cc(C(=O)N3CCCC(C)C3)ccc21,test_scaffolds
CCn1nnc2cc(C(=O)N3CC(C)CC(C)C3)ccc21,test_scaffolds
COc1ccc(-c2nc(Cc3noc(-c4ccoc4)n3)co2)cc1,test_scaffolds
O=C(CCc1cccs1)NCC(O)c1ccc2ccccc2c1,test_scaffolds
N#Cc1c(NC(=O)CCc2cccs2)nc2n1CCS2,test_scaffolds
CC(C)c1nc(NC(=O)CCc2cccs2)n(C)n1,test_scaffolds
Cn1c(CCNC(=O)CCc2cccs2)nc2ccc(F)cc21,test_scaffolds
Cc1ccc(COc2ccc(NC(=O)c3cnn(C)c3)cc2)cc1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(CC(=O)NCCO)cc1,test_scaffolds
CC1CCN(C(=O)COc2ccc(CC(=O)NCCO)cc2)CC1,test_scaffolds
Clc1ccc(-c2csc(CN3CCOCC3)n2)c(Cl)c1,test_scaffolds
Clc1ccc(-c2csc(CN3CCOCC3)n2)cc1,test_scaffolds
c1ccc(-c2csc(CN3CCOCC3)n2)cc1,test_scaffolds
CCOc1ccc(-c2csc(CN3CCOCC3)n2)cc1,test_scaffolds
CC(C)c1ccc(-c2csc(CN3CCOCC3)n2)cc1,test_scaffolds
COc1ccc(-c2csc(CN3CCOCC3)n2)cc1OC,test_scaffolds
Clc1ccc(-c2csc(CN3CCOCC3)n2)cc1Cl,test_scaffolds
Cc1ccc(-c2csc(CN3CCOCC3)n2)cc1,test_scaffolds
Fc1ccc(-c2csc(CN3CCOCC3)n2)cc1,test_scaffolds
Cc1sc(CN2CCOCC2)nc1-c1ccc(Cl)cc1,test_scaffolds
Cc1c(-c2csc(CN3CCOCC3)n2)sc2ccccc12,test_scaffolds
Brc1cccc(-c2csc(CN3CCOCC3)n2)c1,test_scaffolds
COc1ccc(-c2nc(CN3CCOCC3)sc2C)cc1OC,test_scaffolds
COc1ccc(-c2nc(CN3CCOCC3)sc2C)cc1,test_scaffolds
CCC(=O)Nc1ccc(-c2csc(CN3CCOCC3)n2)cc1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2cc(C)ccc2C)CC1,test_scaffolds
C=CCn1c(C)cc(C(=O)CN2CCN(C(=O)NCC)CC2)c1C,test_scaffolds
CSc1ccc(-c2csc(CN3CCOCC3)n2)cc1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2Cl)CC1,test_scaffolds
Cn1c(CCNC(=O)Nc2cccnc2)nc2c(F)cccc21,test_scaffolds
CSc1ccc(OC(C)C(=O)N2CCC(C(N)=O)CC2)cc1,test_scaffolds
CSc1ccc(OC(C)C(=O)N2CCCC(C(N)=O)C2)cc1,test_scaffolds
Cc1cc(NC(=O)c2cc(C(C)C)nc3onc(C)c23)n(C)n1,test_scaffolds
Cn1c(CCNC(=O)CCc2cccs2)nc2cc(F)ccc21,test_scaffolds
O=C(NCCc1nc(-c2ccccn2)cs1)c1cc(F)ccc1F,test_scaffolds
Cn1c(CCNC(=O)CCN2CCCC2=O)nc2cc(F)ccc21,test_scaffolds
O=C(NCCc1nc(-c2ccccn2)cs1)c1c(F)cccc1F,test_scaffolds
Cc1ccc(N(CCC#N)C(=O)C(C)Sc2n[nH]c(N)n2)cc1,test_scaffolds
CCOc1cc(C(=O)N(C)C)ccc1OCC(=O)N1CCCCC1,test_scaffolds
Cn1c(CCNC(=O)CCN2CCCC2=O)nc2ccc(F)cc21,test_scaffolds
CCc1ccc(C(C)NC(=O)C(C)Sc2nnnn2C)cc1,test_scaffolds
CC(NC(=O)CSc1ccc(O)cc1)c1ccc2c(c1)CC(=O)N2,test_scaffolds
O=C(NCCCNc1ccccc1)c1cccc(-n2cnnn2)c1,test_scaffolds
Cc1onc(-c2ccccc2Cl)c1C(=O)OCC1CCC(=O)N1,test_scaffolds
CC(C#N)CNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
CC(C#N)CNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCC(C(=O)N3CCCC3)CC2)[nH]n1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)NCC(C)C#N)s2)o1,test_scaffolds
Cc1n[nH]c(C)c1CCC(=O)Nc1ccccc1C(=O)NC1CC1,test_scaffolds
COc1ccc2cc(C(=O)NCC(C)C#N)c(C)nc2c1,test_scaffolds
CC(C#N)CNC(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
CC(C#N)CNC(=O)CCc1nc2ccccc2n1-c1ccccc1,test_scaffolds
O=C1CCC(COC(=O)CCC(=O)c2ccccc2)N1,test_scaffolds
CS(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1,test_scaffolds
COC(=O)C1CCN(C(=O)C(C)Sc2nc(C)cs2)CC1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccc(C(C)=O)cc2)cc1,test_scaffolds
COCCNC(=O)CN1CCN(C(=O)c2c(C)oc(C)c2C)CC1,test_scaffolds
CC(NC(=O)C(O)c1ccccc1)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
O=C(NCc1nc(-c2cccnc2)no1)C1(c2ccc(F)cc2)CC1,test_scaffolds
NC(=O)CCOc1ccc(NC(=O)N2CCCCCC2)cc1,test_scaffolds
CC1CCCCC1NC(=O)Nc1ccc(OCCC(N)=O)cc1,test_scaffolds
CC(c1ccc(NC(=O)NCc2cccnc2)cc1)N1CCOCC1,test_scaffolds
CC(=O)c1csc(NC(=O)c2cc(C3CC3)nc3ccccc23)n1,test_scaffolds
CC(C)(C)NC(=O)c1ccccc1NC(=O)N1CCCCCC1,test_scaffolds
CNS(=O)(=O)c1ccc(C)c(NC(=O)N2CCCCCC2)c1,test_scaffolds
O=C(NC1CCN(c2ccccc2Cl)C1=O)C1CC1,test_scaffolds
CCCCNC(=O)C1CCN(C(=O)c2cc(CC(C)C)n[nH]2)CC1,test_scaffolds
Cc1nnnn1C(Cc1ccc(F)cc1)C(=O)N(C)C,test_scaffolds
CC(C)Oc1ccccc1CNC(=O)NC(C)c1nccs1,test_scaffolds
CC(NC(=O)NCCNC(=O)CC1CCCC1)c1nccs1,test_scaffolds
COCc1ccccc1NC(=O)c1cc(-c2cccs2)n[nH]1,test_scaffolds
COc1ccc(CNC2CCCNC2=O)c(Cl)c1OC,test_scaffolds
Cc1cc(C)cc(OCCC(=O)NCc2nncn2C2CC2)c1,test_scaffolds
CN(Cc1cc(F)cc2cccnc12)S(C)(=O)=O,test_scaffolds
Cn1cc(NC(=O)c2ccccc2OCc2cscn2)cn1,test_scaffolds
Cn1cc(NC(=O)C2CC2c2ccccc2C(F)(F)F)cn1,test_scaffolds
O=C1CCC(COC(=O)Cn2c(=O)cnc3ccccc32)N1,test_scaffolds
CCC(C)N(Cc1nc(C)no1)Cc1nc(C)no1,test_scaffolds
CCC(CC)N(Cc1nc(C)no1)Cc1nc(C)no1,test_scaffolds
Cc1noc(CN(Cc2nc(C)no2)C(C)C(C)C)n1,test_scaffolds
C#CCN(Cc1nc(CC)no1)Cc1nc(CC)no1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)NCCn1c(=O)oc2ccccc21,test_scaffolds
COc1cccc(N(Cc2cc(C)on2)Cc2cc(C)on2)c1,test_scaffolds
CCOc1ccc(-c2noc(CSc3n[nH]c(=O)n3C)n2)cc1,test_scaffolds
Cc1cc(C(=O)CSc2nc(N)c(C#N)cc2C#N)c(C)[nH]1,test_scaffolds
CCc1nc(CSc2nc(N)c(C#N)cc2C#N)cs1,test_scaffolds
CCOC1CCN(C(=O)NC2CCN(c3ccccc3)C2)CC1,test_scaffolds
CC(=O)N1CCN(C(=O)CSc2nc(C)c(C)o2)CC1,test_scaffolds
Cc1nc(SCc2cnn(-c3ccccc3)c2)oc1C,test_scaffolds
O=C(CCn1ccccc1=O)N1CCN(c2ccccc2)CC1,test_scaffolds
Cc1ccccc1OC(=O)Cn1cc(Br)ccc1=O,test_scaffolds
O=C(Cn1cc(Br)ccc1=O)Oc1ccc(F)cc1,test_scaffolds
N#Cc1ccc(OC(=O)Cn2cc(Br)ccc2=O)cc1,test_scaffolds
Cc1ccsc1-c1nnc(SCc2nnc(C(C)C)o2)o1,test_scaffolds
Cc1ccc(OC(=O)Cn2cc(Br)ccc2=O)cc1C,test_scaffolds
O=C(Cn1cc(Br)ccc1=O)OCC1CCCCO1,test_scaffolds
CC(=O)N1CCN(C(C)C(=O)N(CCC#N)c2ccc(F)cc2)CC1,test_scaffolds
CCc1cccc(OC(=O)Cn2cc(Br)ccc2=O)c1,test_scaffolds
COc1cccc(N2CCN(C(=O)CCn3ccccc3=O)CC2)c1,test_scaffolds
CCc1noc(CN2CCN(Cc3nc(CC)no3)CC2)n1,test_scaffolds
CCN(C(=O)Cn1cc(Br)ccc1=O)C1CC1,test_scaffolds
O=C(CCn1ccccc1=O)Nc1cccnc1-n1cccn1,test_scaffolds
O=C(CC1=CCCCC1)NCCNC(=O)c1ccc(F)cc1F,test_scaffolds
CCC1CCCCN1C(=O)C(C)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
CCC(=O)Nc1ccc(C)c(NC(=O)N(CCO)C2CC2)c1,test_scaffolds
N#Cc1ccsc1NC(=O)CN(CCO)c1ccccc1,test_scaffolds
CS(=O)(=O)Oc1ccc(Cl)c2cccnc12,test_scaffolds
Cc1ccoc1C(=O)Nc1cnn(-c2ccccc2S(C)(=O)=O)c1,test_scaffolds
CCOc1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)c2cc(Br)cc3ccccc23)C1,test_scaffolds
CN(Cc1cccnc1)C(=O)CNC(=O)CC1=CCCCC1,test_scaffolds
Cn1cc(CCC(=O)Nc2ccc(F)c(-n3cccc3)c2)cn1,test_scaffolds
Nc1cc(N)nc(SC2CCN(c3ccccc3Cl)C2=O)n1,test_scaffolds
N#Cc1ncn(CC(=O)C(C#N)c2nc(-c3ccccc3)cs2)n1,test_scaffolds
Cn1cc(NC(=O)C2CC2c2cccc(Cl)c2Cl)cn1,test_scaffolds
CC(=O)c1ccc(C(=O)NCCCS(=O)(=O)c2ccccc2)cc1,test_scaffolds
COc1ccc(OC(C)C)c(NC(=O)N(C)Cc2c(C)noc2C)c1,test_scaffolds
COc1ccc(OC(C)C)c(NC(=O)NCc2c(C)noc2C)c1,test_scaffolds
Cc1noc(C)c1CNC(=O)Nc1cc(F)ccc1-n1cccn1,test_scaffolds
Cc1nc(CCC(=O)C(C#N)c2ccccn2)oc1-c1ccccc1,test_scaffolds
COc1ccc(CC(=O)OC2CCCCC2C#N)cc1OC,test_scaffolds
CC(=O)c1ccc(C(=O)NCC2(c3ccccc3C)CC2)cc1,test_scaffolds
CC(C)N(C(=O)c1cnc(-c2ccco2)s1)C(C)C,test_scaffolds
Cc1cccc(C)c1OCC(=O)OC1CCOC1,test_scaffolds
Cc1nn(C)c2sc(C(=O)N(C(C)C)C(C)C)cc12,test_scaffolds
Cc1ccc(-c2nc(C(=O)N(C(C)C)C(C)C)cs2)o1,test_scaffolds
COc1ccc2nc(C(=O)N(C(C)C)C(C)C)ccc2c1,test_scaffolds
Cc1nn(C)c(NS(=O)(=O)c2c[nH]c3ncccc23)c1C,test_scaffolds
C#CCOc1ccccc1C(C)OC(=O)c1ccn(C)c(=O)c1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)N(C)C2CCCCC2)c1,test_scaffolds
COCCN(Cc1ccc2c(c1)OCO2)C(=O)c1ccoc1,test_scaffolds
COCCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(C)oc1C,test_scaffolds
Cc1cc(OCC(=O)Nc2ccnn2C2CCCC2)nnc1C,test_scaffolds
N#Cc1ccc(NC(=O)c2cc(-c3ccccc3F)on2)cc1,test_scaffolds
CCc1nc(C(C)NC(=O)c2cn(-c3ccccc3)nc2C)cs1,test_scaffolds
CCc1nc(C(C)NC(=O)c2ccc(OC(F)F)cc2)cs1,test_scaffolds
CC1CCCN(C(=O)Nc2cccc(Oc3ccc(C#N)cn3)c2)C1,test_scaffolds
CCc1nc(C(C)NC(=O)c2cc(F)c(F)c(F)c2)cs1,test_scaffolds
CCc1nc(C(C)NC(=O)c2cccc(Br)c2)cs1,test_scaffolds
CCc1nc(C(C)NC(=O)c2cccc(F)c2)cs1,test_scaffolds
CCc1nc(C(C)NC(=O)c2ccccc2OC)cs1,test_scaffolds
CCc1nc(C(C)NC(=O)c2cccc(Cl)c2)cs1,test_scaffolds
CCc1nc(C(C)NC(=O)c2cccc(OC)c2OC)cs1,test_scaffolds
CCc1nc(C(C)NC(=O)c2c(F)cccc2F)cs1,test_scaffolds
CCc1nc(C(C)NC(=O)c2ccc(OC)c(OC)c2)cs1,test_scaffolds
CCc1nc(C(C)NC(=O)c2ccc(Br)cc2)cs1,test_scaffolds
CCOc1ccc(C(=O)NC(C)c2csc(CC)n2)cc1,test_scaffolds
CCc1nc(C(C)NC(=O)c2cc(OC)c(C)c(OC)c2)cs1,test_scaffolds
CCc1nc(C(C)NC(=O)c2ccccc2S(C)(=O)=O)cs1,test_scaffolds
COC(=O)NCCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CC(C)CCOC(C)C(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccccc3)CC2C)on1,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)C1CCCO1,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)c1ccc2ccccc2n1,test_scaffolds
c1ccc2c(c1)CC(CN(CC1CCCO1)CC1CCCO1)O2,test_scaffolds
Cn1nccc1CN(CC1CCCO1)CC1CCCO1,test_scaffolds
Cc1cnc(C(=O)NCc2cccc(COC3CCOCC3)c2)cn1,test_scaffolds
N#Cc1nccnc1NCCCOc1cccc2cccnc12,test_scaffolds
CC(Nc1ncc(Br)cn1)C(O)c1ccc(F)cc1,test_scaffolds
CC(Nc1nc(C(F)F)nc2ccccc12)C(O)c1ccc(F)cc1,test_scaffolds
CC(=O)NCC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
O=C(c1ccc(-n2cccn2)cc1)N1CCN(CCO)CC1,test_scaffolds
CNC(=O)C1CCCN(C(=O)COc2cccc(C(C)=O)c2)C1,test_scaffolds
CCOc1ccccc1OCC(=O)N1CCCC(C(=O)NC)C1,test_scaffolds
CNC(=O)C1CCCN(C(=O)CCC(=O)c2cccs2)C1,test_scaffolds
CNC(=O)C1CCCN(C(=O)COc2ccc(Cl)cc2)C1,test_scaffolds
O=C1CCC(COC(=O)C2C3CC4CC(C3)CC2C4)N1,test_scaffolds
Cc1cc(CN(C)C(=O)C2CC2c2ccccc2F)no1,test_scaffolds
COCC(=O)Nc1ccc(S(=O)(=O)NCC2CC2)cc1,test_scaffolds
CC(C)CC(=O)Nc1ccc(S(=O)(=O)NCC2CC2)cc1,test_scaffolds
O=C(NCCCC1CCCC1)NCC(=O)N1CCCC1,test_scaffolds
O=C(OCC1CC1(Cl)Cl)c1cn(-c2ccccc2)nn1,test_scaffolds
O=C1CN(C(=O)c2ccc(CNc3ccc(Cl)cn3)cc2)CCN1,test_scaffolds
CCCNC(=O)CNC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
CC(=O)NCC(=O)NCCc1ccc(-c2csc(C)n2)cc1,test_scaffolds
COC(=O)c1ccccc1NCC(=O)N(C)Cc1ccco1,test_scaffolds
COC(=O)c1ccccc1NCC(=O)N(C)Cc1ccc(C)o1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2ccc(SC(F)F)cc2)o1,test_scaffolds
CC(=O)c1ccc(NCC(=O)N(C)Cc2ccc(C)o2)cc1,test_scaffolds
Cc1sc(NC(=O)CN(C)c2ccccc2)c(C#N)c1C,test_scaffolds
CCN(Cc1ccc(C(=O)OC)o1)c1ccccc1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccccc1Br,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2cccc(Br)c2)o1,test_scaffolds
Cc1cccc(NCC(=O)N(Cc2ccco2)CC(F)(F)F)c1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2ccccc2C)o1,test_scaffolds
Cc1ccccc1NCC(=O)N(Cc1ccco1)CC(F)(F)F,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2cccc(C)c2C)o1,test_scaffolds
Cc1ccc(NCC(=O)N(C)Cc2ccc(C)o2)c(C)c1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2ccc(C)c(C)c2)o1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)OCCn1c(=O)oc2ccccc21,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2ccc(F)cc2)o1,test_scaffolds
CCCOC(=O)Cc1csc(-c2ccc(C)o2)n1,test_scaffolds
O=C(CNc1ccc(F)cc1)N(Cc1ccco1)CC(F)(F)F,test_scaffolds
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)OCC1CCC(=O)N1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2cccc(Cl)c2)o1,test_scaffolds
O=C(CNc1cccc(Cl)c1)N(Cc1ccco1)CC(F)(F)F,test_scaffolds
CC(C)OC(=O)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
C=CCOC(=O)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2ccc(C)c(Cl)c2)o1,test_scaffolds
O=C(CNc1ccc(Cl)cc1)N(Cc1ccco1)CC(F)(F)F,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccccc1C(F)(F)F,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2ccccc2C(F)(F)F)o1,test_scaffolds
CC(NC(=O)CNc1ccccc1C(F)(F)F)c1ccco1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)Nc1ccc(-c2nncn2C)cc1,test_scaffolds
COC(=O)c1ccc(NCC(=O)N(C)Cc2ccc(C)o2)cc1,test_scaffolds
CCOC(=O)c1nnsc1NC(=O)CCc1c[nH]c2ccccc12,test_scaffolds
CN(CCC#N)Cc1cc(=O)n2cc(Cl)ccc2n1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)C(C)N(C)CCC#N)n2)cc1,test_scaffolds
Cc1cc(C)c(-c2csc(NC(=O)CN(C)CCC#N)n2)c(C)c1,test_scaffolds
CN(CCC#N)CC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)CN(C)CCC#N)n2)cc1C,test_scaffolds
CN(CCC#N)CC(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
Cc1ccc(NC(=O)CN2CCCS2(=O)=O)cc1,test_scaffolds
Cc1ccc(CCNC(=O)c2ccc(Cl)c(Cl)c2)cn1,test_scaffolds
COc1ccc(C(=O)NCCc2ccc(C)nc2)cc1OC,test_scaffolds
Cc1ccc(CCNC(=O)c2cccc(Br)c2)cn1,test_scaffolds
Cc1ccc(CCNC(=O)c2cccc(F)c2)cn1,test_scaffolds
Cc1ccc(CCNC(=O)c2cc(Br)ccc2F)cn1,test_scaffolds
COc1ccc(Br)c(C(=O)NCCc2ccc(C)nc2)c1,test_scaffolds
COc1ccccc1C(=O)NCCc1ccc(C)nc1,test_scaffolds
Cc1ccc(CCNC(=O)c2cccc(Cl)c2)cn1,test_scaffolds
COc1cc(C(=O)NCCc2ccc(C)nc2)cc(OC)c1OC,test_scaffolds
COc1cccc(C(=O)NCCc2ccc(C)nc2)c1OC,test_scaffolds
Cc1ccc(CCNC(=O)CCCc2c[nH]c3ccccc23)cn1,test_scaffolds
Cc1ccc(CCNC(=O)c2ccc(OC(F)F)cc2)cn1,test_scaffolds
COc1cc(C(=O)NCCc2ccc(C)nc2)cc(OC)c1C,test_scaffolds
CCOc1ccc(C(=O)NCCc2ccc(C)nc2)cc1,test_scaffolds
COc1ccc(C(=O)NCCc2ccc(C)nc2)c(OC)c1OC,test_scaffolds
Cc1ccc(CCNC(=O)c2cccc(Cl)c2Cl)cn1,test_scaffolds
Cc1ccc(CCNC(=O)CCCc2cccs2)cn1,test_scaffolds
Cc1ccc(CCNC(=O)c2ccc(Br)cc2)cn1,test_scaffolds
CCc1cccc2c(CCNC(=O)c3ccoc3)c[nH]c12,test_scaffolds
CCc1cccc2c(CCNC(=O)c3cc(C)oc3C)c[nH]c12,test_scaffolds
Cc1cc(C(=O)NCCCC(=O)N2Cc3ccccc3C2)on1,test_scaffolds
O=C(CC1CCCCC1)NCCCC(=O)N1Cc2ccccc2C1,test_scaffolds
O=C(NCCCC(=O)N1CCc2ccccc21)C1CCC1,test_scaffolds
O=C(Cn1cnnn1)NCCCC(=O)N1CCc2ccccc21,test_scaffolds
CC(CC(=O)OCC1CCC(=O)N1)NC(=O)c1ccccc1,test_scaffolds
O=C1CCCN1c1ccc(NCc2nccn2C(F)F)cc1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NCC(=O)NCC2CCCCC2)c1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)NC(C)C2CCCO2)c1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)N(C)C2CCCCC2)c1,test_scaffolds
Cc1noc(COC(=O)CSc2ccc(F)c(F)c2)n1,test_scaffolds
COc1ccccc1CN(CCO)Cc1cc2ccccc2[nH]c1=O,test_scaffolds
COC(=O)C1CC(O)CN1CCC(=O)N1CCCCC1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)c2sccc2-n2cnnn2)cc1,test_scaffolds
Cc1ccccc1CCNC(=O)C(C)OC(=O)c1cccnc1,test_scaffolds
COC(=O)c1cccc(NC(=O)NCC(O)c2ccc(F)cc2)c1,test_scaffolds
CC(=O)N(C)C1CCN(S(=O)(=O)Cc2ccccc2C)CC1,test_scaffolds
CC(C)CCS(=O)(=O)N1CCCC(N2CCCC2=O)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(N2CCCC2=O)C1,test_scaffolds
CCCCN(C)S(=O)(=O)N1CCCC(N2CCCC2=O)C1,test_scaffolds
N#Cc1cccc(CS(=O)(=O)N2CCCC(N3CCCC3=O)C2)c1,test_scaffolds
O=C(CN1CCN(Cc2nccn2C(F)F)CC1)N1CCOCC1,test_scaffolds
CC(O)CN(C(=O)Nc1nc(-c2cccnc2)cs1)C(C)C,test_scaffolds
CC(NC(=O)Nc1cccc(Cl)c1)C(O)c1ccc(F)cc1,test_scaffolds
CC(NC(=O)Nc1cccc(F)c1)C(O)c1ccc(F)cc1,test_scaffolds
CC(NC(=O)Nc1ccc(F)cc1)C(O)c1ccc(F)cc1,test_scaffolds
CC(NC(=O)Nc1ccc(F)cc1F)C(O)c1ccc(F)cc1,test_scaffolds
Cc1ccc(NC(=O)NC(C)C(O)c2ccc(F)cc2)cc1,test_scaffolds
CC(NC(=O)Nc1cccc2cccnc12)C(O)c1ccc(F)cc1,test_scaffolds
CC(NC(=O)Nc1cccc(C#N)c1)C(O)c1ccc(F)cc1,test_scaffolds
COc1ccc(-n2c(CN(C)CCC#N)nc3ccccc32)cc1,test_scaffolds
C=CCOc1ccccc1CNC(=O)NCc1cc(F)ccc1F,test_scaffolds
CN(CCC#N)CC(=O)N(Cc1ccc(F)cc1)C1CCCCC1,test_scaffolds
Cc1c(Cl)c(CN(C)CCC#N)nc2ccccc12,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)NC1CCc2c(O)cccc21,test_scaffolds
CCn1nc(C)cc1C(=O)NCC1(O)CCC(C(C)(C)C)CC1,test_scaffolds
CC(C(=O)Nc1nc(-c2ccc(F)cc2)cs1)N(C)CCC#N,test_scaffolds
COc1ccc(OC)c(CN(CCO)C(=O)C2CC2)c1,test_scaffolds
CC(=O)Nc1cccc(NCC(=O)N(C)Cc2ccc(C)o2)c1,test_scaffolds
O=C(NCC(O)c1ccc(Cl)cc1Cl)C1CCCO1,test_scaffolds
Cc1cc(Cl)ccc1NCC(=O)N(C)Cc1ccco1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2ccc(Cl)cc2C)o1,test_scaffolds
CCC(CC)C(O)CNC(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2ccccc2F)o1,test_scaffolds
O=C(CNc1ccccc1F)N(Cc1ccco1)CC(F)(F)F,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2cccc(Cl)c2C)o1,test_scaffolds
COc1ccc(CN(CCO)C(=O)C2CC2)c(OC)c1,test_scaffolds
CC(C)(C)c1cc(NC(=O)N2CCCC2CO)n(C(C)(C)C)n1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2ccc(C(N)=O)cc2)o1,test_scaffolds
Cc1ccc(NCC(=O)N(C)Cc2ccc(C)o2)c(Cl)c1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccccc1C(N)=O,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2ccccc2C(N)=O)o1,test_scaffolds
CC(C)c1ccccc1NCC(=O)N(C)Cc1ccco1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2ccc(C(F)(F)F)cc2)o1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccccc1C(C)(C)C,test_scaffolds
CC(NC(=O)COc1ccc(Cl)cc1)C(=O)Nc1ccccc1,test_scaffolds
CC(=O)c1cccc(OCC(=O)NC(C)C(=O)Nc2ccccc2)c1,test_scaffolds
Cc1cc(C)cc(NCC(=O)N(C)Cc2ccc(C)o2)c1,test_scaffolds
Cc1cccc(C)c1OCC(=O)NC(C)C(=O)Nc1ccccc1,test_scaffolds
CC(NC(=O)c1cccc2ccccc12)C(=O)Nc1ccccc1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2cc(F)ccc2C)o1,test_scaffolds
Cc1ccc(F)cc1NCC(=O)N(Cc1ccco1)CC(F)(F)F,test_scaffolds
COc1ccc(C)cc1NCC(=O)N(C)Cc1ccc(C)o1,test_scaffolds
CCc1ccc(NCC(=O)N(C)Cc2ccc(C)o2)cc1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccc(F)c(F)c1F,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2ccc(F)c(F)c2F)o1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1cc(F)ccc1F,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2cc(F)ccc2F)o1,test_scaffolds
O=C(CNc1cc(F)ccc1F)N(Cc1ccco1)CC(F)(F)F,test_scaffolds
N#Cc1cc(F)c(N2CCC(n3cncn3)CC2)c(F)c1,test_scaffolds
N#Cc1ccc(N2CCC(n3cncn3)CC2)cc1Cl,test_scaffolds
CC(=O)c1cccc(NCC(=O)N(C)Cc2ccc(C)o2)c1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccc(Br)cc1F,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1cccc(Cl)c1Cl,test_scaffolds
CC(NS(=O)(=O)c1c(F)cccc1F)C(=O)Nc1ccccc1,test_scaffolds
Cc1ccc(S(=O)(=O)NC(C)C(=O)Nc2ccccc2)c(C)c1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1c(F)cccc1F,test_scaffolds
Fc1cccc(F)c1NCc1nc(-c2cccs2)no1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2c(F)cccc2F)o1,test_scaffolds
O=C(CNc1c(F)cccc1F)N(Cc1ccco1)CC(F)(F)F,test_scaffolds
COc1cccc(C(O)CSc2nnc(-c3cccs3)o2)c1,test_scaffolds
CSc1ccc(C(=O)Nc2cccc(Oc3ccncc3)c2)cn1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2ccc(C)c(F)c2)o1,test_scaffolds
Cc1ccc(NCC(=O)N(Cc2ccco2)CC(F)(F)F)cc1F,test_scaffolds
O=C(Nc1cccc(Oc2ccncc2)c1)c1cccc2c1OCCO2,test_scaffolds
CC(C)Oc1ccc(C(=O)Nc2cccc(Oc3ccncc3)c2)cn1,test_scaffolds
CSc1ccccc1NCC(=O)N(C)Cc1ccc(C)o1,test_scaffolds
CCc1cccc(CC)c1NC(=O)CN1CCOC(C)(C)C1,test_scaffolds
Cc1ccc(-c2noc(CN3CCOC(C)(C)C3)n2)cc1F,test_scaffolds
CC1(C)CN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CCO1,test_scaffolds
CCN(C(=O)CN1CCN(C(=O)c2ccc(OC)cc2)CC1)C1CC1,test_scaffolds
CCN(C(=O)CN1CCN(CC(=O)N2CCOCC2)CC1)C1CC1,test_scaffolds
CCOc1ccc(CN2CCN(C(=O)N(CC)CC)CC2)cc1,test_scaffolds
CC(NC(=O)c1ccc2ccccc2n1)C(C)(C)C,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2cc(F)ccc2C)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2ccc(C)cc2F)CC1,test_scaffolds
CC1CN(C(=O)c2cccc(CNc3ccc(Cl)cn3)c2)CCO1,test_scaffolds
O=C(CNc1cc(F)cc(F)c1)N(Cc1ccco1)CC(F)(F)F,test_scaffolds
FC(F)n1ccnc1CNc1ccc2c3c(cccc13)CC2,test_scaffolds
COC(=O)N1CCC(NC(=O)CC(C)Cc2ccccc2OC)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)C2CC2c2ccc(Cl)cc2)CC1,test_scaffolds
COc1ccccc1CC(C)CC(=O)N1CCN(CC(F)F)CC1,test_scaffolds
CC1CN(C(C)(C)CNC(=O)Cn2ccnc2)CC(C)O1,test_scaffolds
CCN(CC)S(=O)(=O)c1c(C)nn(Cc2nc(C)no2)c1C,test_scaffolds
COC(=O)c1ccc(C)c(NC(=O)C(C)N2CCOC(C)(C)C2)c1,test_scaffolds
COC(=O)c1ccccc1N(C)C(=O)CN1CCOC(C)(C)C1,test_scaffolds
COc1ccc(-c2nc(CN3CCOC(C)(C)C3)no2)cc1,test_scaffolds
CC1(C)CN(CC(O)COc2ccc(Cl)cc2Cl)CCO1,test_scaffolds
Cc1ccc(OCC(O)CN2CCOC(C)(C)C2)c(C)c1,test_scaffolds
CC1(C)CN(CC(O)CN2CCOCC2)CCO1,test_scaffolds
CC1CCCCN1C(=O)CCNc1ccc(Cl)cn1,test_scaffolds
COC(=O)c1sc2cccc(F)c2c1CNC(=O)c1cnc[nH]1,test_scaffolds
Cc1cc(C)cc(C(C)NC(=O)Nc2c(C)noc2C)c1,test_scaffolds
C#CCOc1ccccc1OC(=O)c1cccc(C(N)=O)c1,test_scaffolds
Cc1ccccc1CN(C)C(=O)C(C)Sc1nnnn1CC(C)C,test_scaffolds
O=C(c1ncoc1-c1cccs1)N1CCc2ccc(F)cc21,test_scaffolds
CCCN1CCN(C(=O)c2ccc(-n3nc(C)cc3C)nc2)CC1,test_scaffolds
NC(=O)C1(NCc2ccc(OC(F)F)cc2)CCCCC1,test_scaffolds
NC(=O)C1(NCc2ccc(Cl)cc2)CCCCC1,test_scaffolds
Cc1noc2nc(-c3ccco3)cc(C(=O)OCC3CCC(=O)N3)c12,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2cccc(C#N)c2)o1,test_scaffolds
N#Cc1cccc(NCC(=O)N(Cc2ccco2)CC(F)(F)F)c1,test_scaffolds
CC(NC(=O)Nc1cccc(Cl)c1N(C)C)C1CCCO1,test_scaffolds
CS(=O)(=O)c1ccc(OCCNc2ccc(Cl)cn2)cc1,test_scaffolds
NC(=O)C1(NCc2cccc(Cl)c2)CCCCC1,test_scaffolds
Cc1ccc(NCC(=O)N(C)Cc2ccco2)c(F)c1,test_scaffolds
Cc1ccc(NCC(=O)N(C)Cc2ccc(C)o2)c(F)c1,test_scaffolds
Cc1ccc(NCC(=O)N(Cc2ccco2)CC(F)(F)F)c(F)c1,test_scaffolds
Cc1ccc(NCC(=O)N(C)Cc2ccco2)c(Br)c1,test_scaffolds
COc1cc(Cl)c(C)cc1NCC(=O)N(C)Cc1ccc(C)o1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2cc(Cl)ccc2C)o1,test_scaffolds
COC(=O)NCCCC(=O)N1CCN(C(=O)Oc2ccccc2)CC1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2c(C)cccc2C)o1,test_scaffolds
Cc1cccc(C)c1NCC(=O)N(CCC#N)Cc1ccco1,test_scaffolds
Cc1cccc(C)c1NCC(=O)N(Cc1ccco1)CC(F)(F)F,test_scaffolds
Cc1cccc(C)c1NCC(=O)N(C)Cc1nc2ccccc2s1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2ccccc2OC(F)F)o1,test_scaffolds
CC(C)N(CC(=O)N(C)Cc1ccco1)c1ccccc1,test_scaffolds
N#CCCN(Cc1cccnc1)Cc1cccc2ccccc12,test_scaffolds
Cc1cc(C)c(C#N)c(N2CCCN(C(=O)CC3CCCC3)CC2)n1,test_scaffolds
NC(=O)c1ccnc(N2CCCN(C(=O)CC3CCCC3)CC2)c1,test_scaffolds
CC(C)(C)c1ccc(S(=O)(=O)CCNCc2ccncc2)cc1,test_scaffolds
Cc1nc(C(C)NC(=O)NC2CCCC(C(F)(F)F)C2)cs1,test_scaffolds
CC(Cn1cncn1)NC(=O)NCCCc1c[nH]c2ccccc12,test_scaffolds
O=C(NCC1CCOC1)Nc1cc(F)ccc1OCC1CCCO1,test_scaffolds
O=C(NCc1ccncc1)Nc1cc(F)ccc1OCC1CCCO1,test_scaffolds
O=C(NCc1cccnc1)Nc1cc(F)ccc1OCC1CCCO1,test_scaffolds
CCCCn1nnnc1CNc1ccc(Cl)cn1,test_scaffolds
Cc1cc(C(=O)N2CCCS2(=O)=O)cc(C)c1OC(F)F,test_scaffolds
Cc1cc(NC(=O)CNC2(c3ccc(Cl)cc3)CCOCC2)no1,test_scaffolds
CC(OCC1CC1)C(=O)Nc1cc(C#N)cn1C(C)(C)C,test_scaffolds
CC(=O)c1ccccc1NCC(=O)N(C)Cc1ccco1,test_scaffolds
Cc1nc(CNc2cc(Cl)ccc2N2CCOCC2)cs1,test_scaffolds
CCc1ccccc1NCC(=O)N(C)Cc1ccc(C)o1,test_scaffolds
CC(=O)N1CCN(C(=O)CN(CCC#N)Cc2ccco2)CC1,test_scaffolds
Cc1ccnc(NC(CO)Cc2c[nH]c3ccccc23)n1,test_scaffolds
N#CCCN(Cc1ccco1)Cc1nc(-c2ccc(F)cc2)no1,test_scaffolds
CN(C)C(=O)c1ccc(NC(CO)Cc2c[nH]c3ccccc23)nc1,test_scaffolds
Cc1ccc(-c2noc(CN(CCC#N)Cc3ccco3)n2)cc1,test_scaffolds
N#CCCN(Cc1ccc(-n2ccnc2)cc1)Cc1ccco1,test_scaffolds
N#CCCN(Cc1ccco1)Cc1nc(-c2ccc(Cl)cc2)no1,test_scaffolds
O=C(NC1CCN(c2ccccc2F)C1=O)C1CC1,test_scaffolds
O=C1CCC(COC(=O)c2ccc(OCC(F)(F)F)nc2)N1,test_scaffolds
O=C1CCC(COC(=O)c2ccc(C(F)(F)F)nc2)N1,test_scaffolds
Cc1ccc2cc(C(=O)N(C)CC(=O)N(C)C)c(C)nc2c1,test_scaffolds
Cc1ccc2cc(C(=O)Nc3ccnc(C)c3)c(C)nc2c1,test_scaffolds
COc1cccc2cc(C(=O)Nc3ccnc(C)c3)oc12,test_scaffolds
Cc1cc(NC(=O)c2ccc(NC(=O)C3CC3C)cc2)ccn1,test_scaffolds
Cc1ccc(SCC(=O)OCc2nc(C)no2)cc1,test_scaffolds
O=C1CCC(COC(=O)c2ccc(-c3nc4ccccc4s3)o2)N1,test_scaffolds
O=C1CCC(COC(=O)COc2ccc3oc4c(c3c2)CCCC4)N1,test_scaffolds
CCCn1c(=O)n(Cc2nc(CC)no2)c2ccccc21,test_scaffolds
CCCOC1CCCN(C(=O)C(C)n2nc(C)cc2C)CC1,test_scaffolds
CN(CCN1CCOCC1)Cc1ncc(-c2cccs2)o1,test_scaffolds
COc1ccc(O)c(C(=O)NCCCN2CC(C)OC(C)C2)c1,test_scaffolds
Cc1cccc(C(=O)NCCCN2CC(C)OC(C)C2)c1O,test_scaffolds
COc1cccc(C(=O)NCCCN2CC(C)OC(C)C2)c1O,test_scaffolds
COc1cccc2cc(C(=O)NCC(C(C)C)N3CCOCC3)oc12,test_scaffolds
COc1cc(CNC(=O)CCC(=O)c2ccc(C)c(C)c2)ccn1,test_scaffolds
COc1ccc(NC(=O)NCC2CCCO2)cc1Br,test_scaffolds
CN(Cc1c(F)cccc1Cl)S(=O)(=O)NCc1cccnc1,test_scaffolds
O=C(COc1nc(Cc2ccc(F)cc2)no1)NCC1CCCO1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)Nc2ccc3nc(C)oc3c2)o1,test_scaffolds
COc1cccc2cc(C(=O)NCC(O)c3ccc(Cl)cc3)oc12,test_scaffolds
CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)C(O)c1ccc(F)cc1,test_scaffolds
Cc1csc(C2(NC(=O)C(C)OCCC(C)C)CCCC2)n1,test_scaffolds
Cc1csc(C2(NC(=O)C(C)c3c(C)nn(C)c3C)CCCC2)n1,test_scaffolds
COC(=O)NCCC(=O)NC1(c2nc(C)cs2)CCCC1,test_scaffolds
CCCCOC(C)C(=O)NC1(c2nc(C)cs2)CCCC1,test_scaffolds
C=CCCC(=O)NC1(c2nc(C)cs2)CCCC1,test_scaffolds
COCCOCC(=O)NC1(c2nc(C)cs2)CCCC1,test_scaffolds
Cc1csc(C2(NC(=O)C3CCCO3)CCCC2)n1,test_scaffolds
CC(C)(C)C(=O)NCC1CCCN(C(=O)C2CC2)C1,test_scaffolds
CN(CCN1CCCC1=O)C(=O)CCCc1c[nH]c2ccccc12,test_scaffolds
OCCN1CCN(Cc2cc(Br)ccc2Cl)CC1,test_scaffolds
Cc1cccc(C)c1OCCCN1CCOC(C(N)=O)C1,test_scaffolds
CC1CN(S(=O)(=O)N(C)C(c2ccccc2)C(C)C)CC(C)O1,test_scaffolds
Cc1csc(C2(NC(=O)OC(C)(C)C)CCCC2)n1,test_scaffolds
Cc1csc(C2(NS(C)(=O)=O)CCCC2)n1,test_scaffolds
CCCCN(C)S(=O)(=O)NC1(c2nc(C)cs2)CCCC1,test_scaffolds
CC(C)(C)c1ccc(OCCNc2ncccc2S(N)(=O)=O)cc1,test_scaffolds
COc1ccc(-c2noc(=O)n2CC(F)F)cc1OC,test_scaffolds
COC(=O)CCN(C(=O)c1ccc2ccccc2n1)C(C)C,test_scaffolds
CCC(C)(CC)NC(=O)c1ccc2ccccc2n1,test_scaffolds
O=C(Nc1ccc2[nH]ccc2c1)c1cccnc1Oc1cccnc1,test_scaffolds
CC(=O)c1cccc(OCCCC(=O)Nc2ccc3[nH]ccc3c2)c1,test_scaffolds
CCCc1noc(CN2CCCSc3ccccc32)n1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Nc2ccc3[nH]ccc3c2)s1,test_scaffolds
COC(=O)C(CNC(=O)c1c(F)cccc1F)Cc1ccc(O)cc1,test_scaffolds
COc1cccc2cc(C(=O)Nc3ccc4oc(=O)[nH]c4c3)oc12,test_scaffolds
COC(=O)C(CNC(=O)c1cc(C)ccc1F)Cc1ccc(O)cc1,test_scaffolds
Cc1cc(C(=O)NC(C(=O)Nc2cc[nH]n2)c2ccccc2)c(C)o1,test_scaffolds
COc1ccc(O)c(C(=O)Nc2nnc(C(F)(F)F)s2)c1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(Cl)cc1O,test_scaffolds
COc1cccc(C(=O)Nc2nnc(C(F)(F)F)s2)c1O,test_scaffolds
COCC1CCCN(C(=O)CCC(=O)c2cccs2)C1,test_scaffolds
COCC1CCCN(C(=O)COc2ccc(Br)cc2)C1,test_scaffolds
COCC1CCCN(C(=O)COc2c(C)cccc2C)C1,test_scaffolds
COCC1CCCN(C(=O)C2(C)CC2(Cl)Cl)C1,test_scaffolds
CCOCC1CCN(C(=O)c2cc(=O)c3ccccc3o2)CC1,test_scaffolds
COc1cccc2cc(C(=O)Nc3nc[nH]n3)oc12,test_scaffolds
CCOC(=O)c1sc2nc(C)nc(N3CCCC3CO)c2c1C,test_scaffolds
O=c1sc2c(n1Cc1coc(-c3cccs3)n1)CCCC2,test_scaffolds
COc1cccc2cc(C(=O)NCC(C)N3CCOCC3)oc12,test_scaffolds
CC(C)c1cnc(Cn2cnc3ccccc3c2=O)o1,test_scaffolds
CN(C)c1ncc(Br)cc1C(=O)NCC1CCC1,test_scaffolds
COc1cccc(C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1O,test_scaffolds
CCOC(=O)Cc1csc(NC(=O)C2COc3ccccc32)n1,test_scaffolds
COc1ccc(NC(C)=O)cc1NCC(=O)N(C)Cc1ccco1,test_scaffolds
COc1ccc(NC(C)=O)cc1NCC(=O)N(C)Cc1ccc(C)o1,test_scaffolds
O=C(NCc1ccc(F)cc1C(F)(F)F)C1COc2ccccc21,test_scaffolds
CCCC(=O)Nc1cccc(CNC(=O)C2COc3ccccc32)c1,test_scaffolds
COC(=O)Cc1csc(NC(=O)C2COc3ccccc32)n1,test_scaffolds
C#CCN(Cc1ccc(F)cc1)C(=O)C1COc2ccccc21,test_scaffolds
CC(NC(=O)C1COc2ccccc21)C(=O)N1CCOCC1,test_scaffolds
CCOc1cccc(C(C)NC(=O)C2COc3ccccc32)c1,test_scaffolds
Cn1c(=NC(=O)C2COc3ccccc32)[nH]c2cc(Cl)ccc21,test_scaffolds
O=C(NCc1ccc(OCC2CC2)nc1)C1COc2ccccc21,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2ccc(F)cc2C)o1,test_scaffolds
O=C(CNC(=O)C1COc2ccccc21)Nc1cccc2cccnc12,test_scaffolds
Cc1cc(F)ccc1NCC(=O)N(Cc1ccco1)CC(F)(F)F,test_scaffolds
O=C(NCc1ccc(F)c(Cl)c1)C1COc2ccccc21,test_scaffolds
COC(=O)c1cccc(NCC(=O)N(C)Cc2ccco2)c1,test_scaffolds
COC(=O)c1cccc(NCC(=O)N(C)Cc2ccc(C)o2)c1,test_scaffolds
CC(=O)NCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
N#CCCN(CCN1CCOCC1)CC(=O)N1CCOCC1,test_scaffolds
CCCN(CCc1cccc(F)c1)C(=O)c1cnc(C)cn1,test_scaffolds
Cc1ccc(CC2CCCN2C(=O)C2CCCO2)cc1,test_scaffolds
Cc1ccc(F)cc1C(=O)N1CCCC(C(=O)NCC2CC2)C1,test_scaffolds
CCOc1ccc(CN2CCN(S(N)(=O)=O)CC2)cc1,test_scaffolds
CN(CC(=O)NCCC1CC2CCC1C2)C(=O)c1cccs1,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)c3ccc(-n4cncn4)nc3)ccc21,test_scaffolds
O=C(NCCCn1cnc2ccccc21)c1ccc(-n2cncn2)nc1,test_scaffolds
Cn1nnnc1-c1cccc(NC(=O)c2ccc(-n3cncn3)nc2)c1,test_scaffolds
O=C(Nc1cnc2ccccc2c1)c1ccc(-n2cncn2)nc1,test_scaffolds
O=C(NCC(O)c1ccc(F)cc1)C1COc2ccccc2O1,test_scaffolds
N#CCCN(CCN1CCOCC1)CC1CCCO1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1cccc(Cl)c1F,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2cccc(Cl)c2F)o1,test_scaffolds
O=C(C1CC(=O)N(c2ccccc2Cl)C1)N1CCC1,test_scaffolds
COc1ccc(C(C)NC(C)C(=O)NCc2ccccc2C)cc1F,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
CCCCNC(=O)C(C)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
CCC(CC)NC(=O)C(C)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
CCCC(C)NC(=O)C(C)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
CCC(C)(C)NC(=O)C(C)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
Cc1ccc(CC2CCCN2C(=O)c2cc(C)no2)cc1,test_scaffolds
Cc1ccc(CC2CCCN2C(=O)C2CCC2)cc1,test_scaffolds
CC1CN(C(=O)C2COc3ccccc32)CC(c2ccccc2)O1,test_scaffolds
N#Cc1ccc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2)c(F)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccccc2OC)c(OC)c1,test_scaffolds
CN(C1CCCCC1)S(=O)(=O)N(CCC#N)CC1CC1,test_scaffolds
Cc1cccc(C2(CNC(=O)c3nccnc3N)CCCC2)c1,test_scaffolds
Nc1nccnc1C(=O)NCC1(c2c(F)cccc2F)CCCC1,test_scaffolds
CN(CC(=O)NCC(O)c1ccco1)S(=O)(=O)c1ccccc1,test_scaffolds
CCc1ccc(C(=O)OCc2cc3ccccc3[nH]c2=O)o1,test_scaffolds
CC(C)Oc1ccc(C(=O)OCc2cc3ccccc3[nH]c2=O)cn1,test_scaffolds
Cc1ccc(C(=O)N(Cc2ccco2)CC2CCCO2)cc1F,test_scaffolds
CCc1c(C(=O)NCC(O)c2ccco2)cnn1-c1ccc(F)cc1,test_scaffolds
O=C(CCc1nc[nH]n1)Nc1ccc(Oc2cccc(Cl)c2)cc1,test_scaffolds
C=CCCC(=O)OC(C)c1cnc2ccccc2c1,test_scaffolds
CC1(C)COC(=O)C1OC(=O)CCc1cscn1,test_scaffolds
O=C(NCC(O)c1ccco1)C1CC1c1ccccc1F,test_scaffolds
O=C(NCC(O)c1ccco1)C1CC1c1ccccc1Cl,test_scaffolds
O=C(NCC(O)c1ccco1)c1cnn(Cc2ccccc2Cl)c1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)NCC(O)c3ccco3)cc2c1,test_scaffolds
CNC(=O)c1cccc(CSc2nnnn2-c2ccccc2)c1,test_scaffolds
COc1ccc2cc(C(=O)NCC(O)c3ccco3)c(C)nc2c1,test_scaffolds
Cc1cccc2c(=O)n(Cc3cc(=O)n4ccccc4n3)cnc12,test_scaffolds
O=C(CC1Sc2ccccc2NC1=O)NCC(O)c1ccco1,test_scaffolds
CC1Oc2ccccc2N(CCC(=O)NCC(O)c2ccco2)C1=O,test_scaffolds
Cc1nc(COC(=O)c2ccc(C#N)cc2)oc1C,test_scaffolds
O=C(CCc1cnn(-c2ccccc2)c1)NCC(O)c1ccco1,test_scaffolds
O=C(NCC(O)c1ccco1)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
O=C(CCN1C(=O)COc2ccccc21)NCC(O)c1ccco1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N1CCC(CC(N)=O)CC1,test_scaffolds
O=C(NCC(O)c1ccco1)c1ccccc1Nc1ccccc1,test_scaffolds
COc1cc(-c2noc(-c3cn(-c4ccccc4)nc3C)n2)ccn1,test_scaffolds
COc1c(C)cnc(CSc2nnnn2C2CCCC2)c1C,test_scaffolds
COc1c(C)cnc(CSc2nnc3cc(C)nc(C)n23)c1C,test_scaffolds
CCc1cccc2c1N(C(=O)c1cc(C)no1)CCC2,test_scaffolds
CC(=O)c1c(C)nc(C)nc1SCc1cc(-c2ccccc2)on1,test_scaffolds
COC(=O)C(C)N(C(=O)c1cc(C)no1)C1CC1,test_scaffolds
NC(=O)c1ccn(-c2ccccc2NC(=O)c2cccc(F)c2)n1,test_scaffolds
COc1ccccc1C(=O)Nc1ccccc1-n1ccc(C(N)=O)n1,test_scaffolds
NC(=O)c1ccn(-c2ccccc2NC(=O)c2cccc(Cl)c2)n1,test_scaffolds
N#Cc1ccc(C(=O)Nc2ccccc2-n2ccc(C(N)=O)n2)cc1,test_scaffolds
O=C(Nc1cccc(-c2nc[nH]n2)c1)C1CCCO1,test_scaffolds
O=C(CCSc1ccccn1)Nc1nccs1,test_scaffolds
COc1ccc(C(O)CNC(=O)c2ccc3ccccc3c2O)cc1,test_scaffolds
CN(C)C(=O)c1cc(NC(=O)Cc2c[nH]c3ccccc23)ccn1,test_scaffolds
CCOc1ccc2nc(NC(=O)c3cnn(CC)c3)sc2c1,test_scaffolds
CCC1CCCN(C(=O)c2ccn(-c3ccccc3F)n2)C1,test_scaffolds
CCC1CCCN(C(=O)c2ccn(-c3ccccc3)n2)C1,test_scaffolds
CCC1CCCN(C(=O)c2ccn(-c3ccc(F)cc3)n2)C1,test_scaffolds
CCC1CCCN(C(=O)c2cc(C(C)C)nn2CC)C1,test_scaffolds
CCC1CCCN(C(=O)C2CCC(C(N)=O)CC2)C1,test_scaffolds
CCC1CCCN(C(=O)C(C)Oc2ccccc2C#N)C1,test_scaffolds
Cn1cccc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1=O,test_scaffolds
Cn1c(CCNC(=O)c2cc3ccccc3c(=O)[nH]2)nc2ccccc21,test_scaffolds
CSc1nsc(NC(=O)CSc2ccccc2C)n1,test_scaffolds
CSc1nsc(NC(=O)CSc2ccccc2)n1,test_scaffolds
Cc1nc(C)c(CCNC(=O)c2cc(-c3ccco3)on2)s1,test_scaffolds
CSc1nsc(NC(=O)CSc2ccc(F)cc2)n1,test_scaffolds
CSc1nsc(NC(=O)CSc2ccccc2Cl)n1,test_scaffolds
CSc1nsc(NC(=O)CSc2ccc(C)cc2)n1,test_scaffolds
CSc1nsc(NC(=O)C(C)Sc2ccccc2)n1,test_scaffolds
CSc1nsc(NC(=O)C2CCN(C(C)=O)CC2)n1,test_scaffolds
CSc1nsc(NC(=O)c2ccc3ccccc3n2)n1,test_scaffolds
COCCN(CC(=O)OC)C(=O)c1ccc2ccccc2n1,test_scaffolds
COCCN(CC(=O)OC)C(=O)c1cc2ccc(C)cc2nc1C,test_scaffolds
CCc1nc2ccccc2c(C(=O)NC(C)COC)c1C,test_scaffolds
O=C(c1cc(F)ccc1F)N1CCCC1c1ccc(O)cc1,test_scaffolds
Cc1nc(C)c(CCNC(=O)NCc2nc(C3CC3)no2)s1,test_scaffolds
CCC1CCCN(C(=O)c2ccc(COC)o2)C1,test_scaffolds
O=C(NCC1CCCO1)NC(c1ccc(F)cc1)C1CC1,test_scaffolds
O=C(CC1CCC(c2ccccc2)CC1)N1CCCS1(=O)=O,test_scaffolds
O=C(OCCN1CCCCCC1=O)c1csc(-c2ccoc2)n1,test_scaffolds
O=C1CSc2ccc(C(=O)OCCCn3cccn3)cc2N1,test_scaffolds
O=C1OC(C(=O)OCCCn2cccn2)Cc2ccccc21,test_scaffolds
O=c1c2sccc2ncn1Cc1noc2c1CCCC2,test_scaffolds
Cc1cccc(C)c1NC(=O)CCOc1ccccc1F,test_scaffolds
Cc1n[nH]c(C)c1CCC(=O)Nc1ccc2c3c(cccc13)CC2,test_scaffolds
CCC1CCCN(C(=O)COc2ccc(C)cc2OC)C1,test_scaffolds
CCC1CCCN(C(=O)COc2ccc(C(C)=O)cc2OC)C1,test_scaffolds
CNC(=O)C1CCCN1C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
Cc1nc(C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)cs1,test_scaffolds
CNS(=O)(=O)c1cccc(CNC(=O)c2ccc[nH]2)c1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cn1,test_scaffolds
Cc1[nH]c(C(=O)N2CCCC2C(N)=O)c(C)c1C(=O)OC(C)C,test_scaffolds
O=C(Nc1cccc(F)c1)N1CCCC1c1ccc(O)cc1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2ccc(N(C)C)nc2)nc1,test_scaffolds
CC1CN(C(=O)CN(CCC#N)CCN2CCOCC2)CC(C)O1,test_scaffolds
CC(C)Cc1nc(COc2ccc(N(C)C(N)=O)cc2)no1,test_scaffolds
Cc1ccccc1-c1csc(NC(=O)CCCCNC(N)=O)n1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N1CCOC(C)(C)C1,test_scaffolds
CC1(C)CN(C(=O)COc2ccc(Oc3ccccn3)cc2)CCO1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)N2CCOC(C)(C)C2)c1C,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)NCCc1nnc2ccccn12,test_scaffolds
COc1ccc(NC(=O)c2cccc(C)c2O)cc1N1CCCC1=O,test_scaffolds
CCCNC(=O)C1CCN(S(=O)(=O)N2CCCCCC2)CC1,test_scaffolds
CC(C)Cc1noc(CNc2ccc(N3CCCC3=O)cc2)n1,test_scaffolds
O=C(CN1CCCc2cccc(F)c21)N1CCOCC1,test_scaffolds
CN(Cc1cccs1)C(=O)CN1CCCc2cccc(F)c21,test_scaffolds
CC1CN(C(=O)CN2CCCc3cccc(F)c32)CC(C)O1,test_scaffolds
CCN(C)C(=O)c1cccc(OCCOc2ccc(C#N)cc2)c1,test_scaffolds
CCN(C)C(=O)c1cccc(OCC(=O)N2C(C)CCCC2C)c1,test_scaffolds
CCN(C)C(=O)c1cccc(OCCOc2ccccc2C)c1,test_scaffolds
CCN(C)C(=O)c1cccc(OCC(=O)N2CCC(C)CC2)c1,test_scaffolds
Cc1noc(COc2ccc(NC(=O)C3CC3)cc2)n1,test_scaffolds
CCn1cc(C(=O)Nc2ccccc2N(C)Cc2ccccc2)cn1,test_scaffolds
COc1ccncc1NC(=O)c1sc(C)cc1OC(F)F,test_scaffolds
COc1ccc(N(C)C(=O)c2sc(C)cc2OC(F)F)cn1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(-c3nc[nH]n3)c2)c(C)o1,test_scaffolds
CC(O)(CNC(=O)C1CCCO1)c1ccc(F)cc1F,test_scaffolds
Cc1cnc(C(=O)NCC(C)(O)c2ccc(F)cc2F)cn1,test_scaffolds
COC(=O)CCN(CC1CCCO1)C(=O)c1csc(C)n1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2ccccc2OC)cs1,test_scaffolds
CNC(=O)c1cccc(NC(=O)CCOc2ccc(OC)cc2)c1C,test_scaffolds
Cc1cc(C(=O)NCc2cccc(CN3CCCC3=O)c2)c(C)s1,test_scaffolds
Cc1ccc(C2CCCN2C(=O)c2nccnc2N)cc1C,test_scaffolds
C=CCN(CCc1ccccc1)C(=O)c1nccnc1N,test_scaffolds
COCCOc1ccc(CNC(=O)c2cccn2C)cc1,test_scaffolds
CC(C)(C)n1c(=NC(=O)c2nccnc2N)[nH]c2ccccc21,test_scaffolds
CCOCCCn1c(=NC(=O)c2nccnc2N)[nH]c2ccccc21,test_scaffolds
O=C(c1c(F)cc(F)cc1F)C1CCN(C(=O)C2CCC2)CC1,test_scaffolds
CCOc1ccc(C(=O)N2CCN(C(C)c3cccnc3)CC2)cc1,test_scaffolds
N#CC1(C(=O)Oc2ccc(Oc3ccccn3)cc2)CCCC1,test_scaffolds
FC(F)(F)CN(Cc1ccccc1)CC1CCCO1,test_scaffolds
CC(C(N)=O)N1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1,test_scaffolds
CC(C)N(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCCCN1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1,test_scaffolds
CCc1nc2ccccc2c(C(=O)N(C)C(C)C)c1C,test_scaffolds
CC(C)N(C)C(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
CC(C)N(C)C(=O)CCc1nc2ccccc2n1-c1ccccc1,test_scaffolds
COc1ccc(C(=O)N(C)C(C)C)cc1S(=O)(=O)N1CCCC1,test_scaffolds
NC(=O)c1ccc(NC(=O)CC2OCCc3ccccc32)cc1,test_scaffolds
COc1ccc(C2CC2C(=O)NCc2ncc(-c3ccccc3)[nH]2)cc1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CC1OCCc2ccccc21,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cc(C(=O)OC)ccc1F,test_scaffolds
COC(=O)c1ccc(F)c(NC(=O)NC2CCCNC2=O)c1,test_scaffolds
O=C(NCCc1ccc2c(c1)OCO2)N1CCC(n2cncn2)CC1,test_scaffolds
Cc1nc2cc(C(=O)N(C)C(C)C)ccc2n1-c1ccccc1,test_scaffolds
Cc1ccc(-c2nc(C)sc2CC(=O)N(C)C(C)C)cc1,test_scaffolds
CCCc1nc(-c2ccc(S(N)(=O)=O)cc2)cs1,test_scaffolds
COCc1nc(-c2ccc(S(N)(=O)=O)cc2)cs1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1ccccc1N1CCCC1=O,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2ccccc2N2CCCC2=O)o1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)CC2OCCc3ccccc32)c1,test_scaffolds
CCc1nc(COc2ccc(C(=O)Nc3nncs3)cc2)no1,test_scaffolds
O=C1CCCN1c1ccc(NCc2ccc(-n3ccnc3)cc2)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2c[nH]c3ccc(F)cc23)cc1F,test_scaffolds
CC(C)N(C)C(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N(C)C(C)C)o1,test_scaffolds
CN(C(=O)CC1OCCc2ccccc21)c1cccc(C#N)c1,test_scaffolds
CC(C)N(C)C(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
C#CCN(Cc1ccc(F)cc1)C(=O)Cc1c[nH]c2ccc(F)cc12,test_scaffolds
C=CCN(Cc1cccc(C#N)c1)C(=O)Cc1c[nH]c2ccc(F)cc12,test_scaffolds
CCOc1cccc(C(C)NC(=O)Cc2c[nH]c3ccc(F)cc23)c1,test_scaffolds
CC(C)N(C)C(=O)CCc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
Cc1sc(=O)n(CCC(=O)NCC(=O)NC2CCCCC2)c1C,test_scaffolds
CC(C)N(C)C(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
CC(C)N(C)C(=O)c1ccccc1SCC1CCCO1,test_scaffolds
CN1C(=O)CCC(C(=O)OCc2ccccc2)C1c1cnn(C)c1,test_scaffolds
CC(C)N(C)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
N#CC(C(=O)c1cn(Cc2ccccc2)nn1)c1ccccn1,test_scaffolds
CC(Nc1nccnc1C#N)c1ccc(-n2cncn2)cc1,test_scaffolds
CC(C)N(C)C(=O)c1occc1CSc1ccccc1,test_scaffolds
N#CC(C(=O)C1CC1c1ccccc1F)c1ccccn1,test_scaffolds
N#CC(C(=O)C1CC1c1ccccc1Cl)c1ccccn1,test_scaffolds
Cc1nc(COc2ccccc2C(=O)N(C)C(C)C)no1,test_scaffolds
CC(C)N(C)C(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)C(C#N)c2ccccn2)cc1,test_scaffolds
COc1ccc2nc(C(=O)N(C)C(C)C)ccc2c1,test_scaffolds
Cc1nn(C)c2sc(C(=O)N(C)C(C)C)cc12,test_scaffolds
Cc1cc(-c2cc(C(=O)N(C)C(C)C)c3c(C)noc3n2)c(C)o1,test_scaffolds
O=C(NCc1nc(-c2cccc(Cl)c2)no1)c1cc[nH]n1,test_scaffolds
O=C(CCC1CCCO1)NCc1nc(-c2cccc(Cl)c2)no1,test_scaffolds
N#CC1(C(=O)NCc2nc(-c3cccc(Cl)c3)no2)CCCC1,test_scaffolds
CN(C)C(CNC(=O)C1CCCO1)c1c(F)cccc1F,test_scaffolds
CN(C)C(CNC(=O)c1nccnc1N)c1c(F)cccc1F,test_scaffolds
CN(C)C(CNC(=O)c1cccc2cn[nH]c12)c1c(F)cccc1F,test_scaffolds
Cc1cnc(C(=O)NCC(c2c(F)cccc2F)N(C)C)cn1,test_scaffolds
COC1CCC(N(C)C(=O)CCC(=O)c2ccc(C)cc2)CC1,test_scaffolds
Cc1ccc(-c2nc(C(=O)NCC(=O)OC(C)(C)C)cs2)o1,test_scaffolds
CC(C)(C)OC(=O)CNC(=O)c1ccc2ccccc2n1,test_scaffolds
O=C1CCC(COC(=O)C2(c3cccc(Cl)c3)CCC2)N1,test_scaffolds
O=C1CCC(COC(=O)C2(c3ccc(F)cc3)CCC2)N1,test_scaffolds
CC(C)(C)OC(=O)CNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
CC(C)(C)OC(=O)CNC(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
N#CC(C(=O)CC1CCCC1)c1ccc(C(F)(F)F)cn1,test_scaffolds
CC1CCN(c2ccc(C(=O)NC(C)c3cccnc3)cn2)CC1,test_scaffolds
CC(=O)N1CCCC1C(=O)Nc1cccc(-c2sccc2C)c1,test_scaffolds
CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)C1CC1,test_scaffolds
O=C1CCC(C(=O)NC2CCSc3c(F)cccc32)N1,test_scaffolds
O=C(NCC(=O)N1CCN(Cc2ccccn2)CC1)c1cccs1,test_scaffolds
Cc1cccc(C(=O)Nc2ccc(NC(=O)NC3CC3)cc2)c1O,test_scaffolds
CN(C)C(=O)CN(CC(F)(F)F)C(=O)c1cccc2ncccc12,test_scaffolds
Cn1cnc(S(=O)(=O)NCC(=O)NC2CCCC2)c1,test_scaffolds
Cc1csc(C(C)NC(=O)NCCc2ccc3c(c2)OCO3)n1,test_scaffolds
O=C(NCc1ncc(-c2ccccc2)[nH]1)c1ccc(N2CCCC2)nn1,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc21)N(Cc1ccccc1F)C1CC1,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc21)N(Cc1ccccc1)C1CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)Nc2cc(C)ccc2C)CC1,test_scaffolds
c1ccc(-c2nc(CSc3nnc(Cn4cncn4)o3)no2)cc1,test_scaffolds
CC(C)Cn1nccc1NC(=O)N(Cc1ccc(F)cc1F)C1CC1,test_scaffolds
CN(C(=O)c1ccoc1)C(c1cccnc1)c1ccc(F)c(F)c1,test_scaffolds
CC(=O)N1CCCC1C(=O)Nc1nnc(CC2CCCCC2)s1,test_scaffolds
O=C(CCc1ccsc1)OCc1noc(-c2ccc(F)cc2)n1,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)c1cccc2ncccc12,test_scaffolds
CC(=O)Nc1ccc(CCNC(=O)NC(C2CC2)C2CC2)cc1,test_scaffolds
CC(C)C(Sc1n[nH]c(N)n1)C(=O)N(C)c1ccccc1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)c1ccccc1OCC1CCCO1,test_scaffolds
Cc1nc(SCC(=O)NC2CCCCNC2=O)oc1C,test_scaffolds
Cc1cc(C)n2nc(CC(=O)NCC3CC3)nc2n1,test_scaffolds
CN(C)C(=O)CSc1ccccc1C(=O)NC(C1CC1)C1CC1,test_scaffolds
NC(=O)CSc1ccccc1C(=O)NC(C1CC1)C1CC1,test_scaffolds
NC(=O)c1ccc(OCCOc2cccc(F)c2)cc1,test_scaffolds
N#Cc1ccnc(SCc2nc3ccc(Cl)cc3c(=O)[nH]2)c1,test_scaffolds
COCc1ccc(C(=O)Oc2ccc3c(c2)CCC3)o1,test_scaffolds
Cc1ccc(C(=O)Oc2cccc(C(=O)NCC(N)=O)c2)cc1F,test_scaffolds
NC(=O)CNC(=O)c1cccc(OC(=O)c2cccc(Cl)c2)c1,test_scaffolds
Cc1ccc(C(=O)Oc2cccc(C(=O)NCC(N)=O)c2)cc1C,test_scaffolds
CCCCCCn1cnc2nc(SC)sc2c1=O,test_scaffolds
Cn1c(CCC(N)=O)nnc1SCc1ccc(F)c2cccnc12,test_scaffolds
CCCCCn1cnc2nc(SC)sc2c1=O,test_scaffolds
O=C(Nc1cccc(OCc2nnnn2-c2ccccc2)c1)C1CC1,test_scaffolds
Cc1nc(-c2ccccc2)ccc1C(=O)Nc1ccnn1C(C)C,test_scaffolds
CCc1n[nH]c(SCC(=O)N(C2CCC(C)CC2)C2CC2)n1,test_scaffolds
COC(=O)Nc1cccc(OCCOc2ccccc2)c1,test_scaffolds
COC(=O)Nc1cccc(OCC(=O)NCc2cccs2)c1,test_scaffolds
COC(=O)Nc1cccc(OCC(=O)N(C)Cc2cccs2)c1,test_scaffolds
COC(=O)Nc1cccc(OCC(=O)N2CC(C)CC(C)C2)c1,test_scaffolds
Cc1cc(C)n2nc(SC3CCN(C)C3=O)nc2n1,test_scaffolds
Cc1ccccc1-n1c(C)nnc1SC1CCN(C)C1=O,test_scaffolds
COC(=O)Nc1cccc(OCC(=O)NC(C)c2cccs2)c1,test_scaffolds
COC(=O)Nc1cccc(OCCOc2ccc(C#N)cc2)c1,test_scaffolds
COC(=O)Nc1cccc(OCC(=O)N2CCCCC2)c1,test_scaffolds
COC(=O)Nc1cccc(OCC(=O)N2C(C)CCCC2C)c1,test_scaffolds
COC(=O)Nc1cccc(OCC(=O)N2CCC(C)CC2)c1,test_scaffolds
COC(=O)Nc1cccc(OCCOc2cccc(F)c2)c1,test_scaffolds
CC(C)(C)CN(CCC#N)C(=O)c1c[nH]c2ncccc12,test_scaffolds
CCNC(=O)c1ccc(OCCOc2ccc(C#N)cc2)cc1,test_scaffolds
CCNC(=O)c1ccc(OCC(=O)N2CCC(C)CC2)cc1,test_scaffolds
Cc1nn(C)c2sc(C(=O)OCC(C)C)cc12,test_scaffolds
COCCOC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
CCNC(=O)c1ccc(OCCOc2ccc(F)cc2)cc1,test_scaffolds
CN(C)c1cc(C(=O)NC2CCCN(c3cccc(F)c3)C2)ccn1,test_scaffolds
O=C(NC1CCCN(c2cccc(F)c2)C1)c1ccc2ccccc2n1,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)c1cccc2cn[nH]c12,test_scaffolds
COC(=O)c1cccc(NC(=O)c2c(C)c(C)nn(C)c2=O)c1,test_scaffolds
Cc1cc2nnc(SCc3ncc(C(C)(C)C)o3)n2c(C)n1,test_scaffolds
N#CCCN(Cc1ccccn1)S(=O)(=O)CC1CCCCC1,test_scaffolds
c1nc(SCc2noc(-c3ccsc3)n2)c2ccsc2n1,test_scaffolds
O=C(Oc1ccc2c(c1)OCO2)c1ccn(-c2ccccc2)n1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)OCC(F)(F)F)s2)o1,test_scaffolds
Cc1csc(=O)n1CCC(=O)OCC1CC=CCC1C,test_scaffolds
Cc1nc(-c2ccccn2)sc1C(=O)N1CCN(CCO)CC1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)N1CCN(CCO)CC1,test_scaffolds
CC(=O)N1CCc2ccccc2C1CC(=O)N1CCN(CCO)CC1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2cccc3ccccc23)cs1,test_scaffolds
O=C(c1cccc(OCc2cscn2)c1)N1CCN(CCO)CC1,test_scaffolds
COc1ccc(COC(=O)c2ccn(-c3ccccc3)n2)cc1OC,test_scaffolds
CCC(CC)NC(=O)C(Cc1ccc(F)cc1)n1nnnc1C,test_scaffolds
CC(=O)NC1CCN(C(=O)c2cc(C)ccc2N2CCCC2)CC1,test_scaffolds
CN(C(=O)C1(C)CC1(Cl)Cl)C1CCN(c2ccccc2)C1=O,test_scaffolds
COc1cccc2cc(C(=O)OCCCc3cccnc3)oc12,test_scaffolds
CC(CC(=O)Nc1ccccc1C(N)=O)n1cccc1,test_scaffolds
COc1ccc2c(ccn2CC(=O)OCC2CCCCO2)c1,test_scaffolds
CC1CCCC(OC(=O)C2CCN(C(=O)N3CCCC3)CC2)C1,test_scaffolds
CC(=O)N(C)C1CCN(C(=O)c2cc(C)ccc2N2CCCC2)CC1,test_scaffolds
Cc1ccc(N2CCCC2)c(C(=O)N2CCC(n3cncn3)CC2)c1,test_scaffolds
Cc1ccc(N2CCCC2)c(C(=O)NCC(=O)OCC2CC2)c1,test_scaffolds
O=C1NC(c2ccc(-n3cncn3)cc2)Nc2c1sc1ccccc21,test_scaffolds
COc1ccccc1C1CC1C(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
O=C(Nc1cnn(CC(F)F)c1)c1ccsc1,test_scaffolds
CCC1CN(c2ncnc3[nH]ccc23)CCN1CC(C)O,test_scaffolds
CC(O)CN1CCN(Cc2cnn(C)c2)CC1C,test_scaffolds
CC1(CNC(=O)NCCc2c[nH]c3ccc(F)cc23)CCCC1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
CC(C)Oc1cccc(C(O)CNC(=O)C2CCCO2)c1,test_scaffolds
Cc1cnc(C(=O)NCC(O)c2cccc(OC(C)C)c2)cn1,test_scaffolds
C=CCN(CCO)C(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
CC1CC1C(=O)OC1CCN(c2ccc(Cl)cn2)CC1,test_scaffolds
CC1CN(C(=O)CSc2nc(-c3ccccn3)n[nH]2)CC(C)O1,test_scaffolds
Cc1nc(COC(=O)c2ccc(N3CCOC3=O)cc2)no1,test_scaffolds
CC1(C)COC(=O)C1OC(=O)CCc1ccsc1,test_scaffolds
NC(=O)c1ccccc1COC(=O)c1ccn(-c2ccccc2F)n1,test_scaffolds
CC(=O)c1cccc(OCC(=O)N2CCCCC2C(C)C)c1,test_scaffolds
Cc1cc(C)n2nc(C(=O)N3CCCCC3C(C)C)nc2n1,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2CCCCC2C(C)C)cc1,test_scaffolds
CCOc1ccccc1OCC(=O)N1CCCCC1C(C)C,test_scaffolds
CC(C)C1CCCCN1C(=O)C1(C)CC1(Cl)Cl,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)Nc3cc(Cl)ccc3F)cn2)n1,test_scaffolds
COc1cc(COC(=O)C2(C#N)CCCC2)ccc1OC(F)F,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)NC(C1CC1)C1CC1,test_scaffolds
O=C(NCCNC(=O)c1ccc2ccccc2c1O)c1ccccc1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2C(N)=O)c(C)c1C,test_scaffolds
CC(OCc1ccccc1)C(=O)Nc1ccc(Cl)cn1,test_scaffolds
COC(=O)C1CCN(C(=O)c2cc(-c3csc(C)n3)cn2C)CC1,test_scaffolds
COc1ccc(S(=O)(=O)N(CCC#N)CC2CC2)c(C)c1C,test_scaffolds
CC(C)CC(CO)NC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
N#CC(NC(=O)CCc1cscn1)c1ccc(F)cc1F,test_scaffolds
CCN(CC)C(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
Cc1cc(C(=O)CSc2ncccc2Br)c(C)[nH]1,test_scaffolds
CCn1cc(C#N)c(=O)n(CC(=O)NCc2cccnc2)c1=O,test_scaffolds
O=C(CSc1nc(Cc2cccs2)n[nH]1)NCc1cccnc1,test_scaffolds
CCOC(=O)CN(C)C(=O)Cn1c(-c2ccccc2C)noc1=O,test_scaffolds
CCOc1cc(C(=O)Nc2nc3ccc(OC)cc3s2)ccn1,test_scaffolds
CCOc1ccc2nc(NC(=O)c3ccnc(OCC)c3)sc2c1,test_scaffolds
O=S(=O)(c1ccc(CN2CCc3ccccc3C2)cc1)C(F)F,test_scaffolds
Cc1ccc2c(c1)CCCN2CC(O)COCc1ccco1,test_scaffolds
O=C(Nc1nncs1)c1csc(Cc2ccccc2F)n1,test_scaffolds
O=C(Cc1noc(CCn2cncn2)n1)NC1CCCCC1,test_scaffolds
CS(=O)(=O)NCc1nc(COc2ccccc2)no1,test_scaffolds
CC(C)(C)C(=O)NCCc1nc(COc2ccccc2)no1,test_scaffolds
c1ccc(-c2noc(CCc3cscn3)n2)nc1,test_scaffolds
Cc1cc(C(=O)Nc2ccn(CCC(N)=O)n2)c(C)o1,test_scaffolds
NC(=O)CCn1ccc(NC(=O)c2cncc(Br)c2)n1,test_scaffolds
CC(C)CCc1noc(CNS(=O)(=O)c2cccs2)n1,test_scaffolds
COc1ccc(-c2noc(Cn3nc(C)cc3C)n2)cc1,test_scaffolds
COc1ccc(-c2noc(-c3ccc(CNC(C)=O)o3)n2)cc1,test_scaffolds
COc1ccc(-c2noc(CCn3cnc4ccccc4c3=O)n2)cc1,test_scaffolds
NC(=O)c1ccc(N2CCN(C(=O)Cc3cccc(F)c3)CC2)cc1,test_scaffolds
NC(=O)c1ccc(N2CCN(C(=O)C3CCOCC3)CC2)cc1,test_scaffolds
Fc1ccc(-c2noc(Cn3cncn3)n2)cc1F,test_scaffolds
CN(C)C(=O)N1CCC(c2nc(Cc3ccccc3Cl)no2)CC1,test_scaffolds
Cc1cc(C)n2ncc(-c3noc(CCc4c(C)noc4C)n3)c2n1,test_scaffolds
COc1ccc(Cc2noc(C3CCN(C(=O)N(C)C)CC3)n2)cc1,test_scaffolds
CC(C)CC(NC(=O)OC(C)(C)C)c1noc(-c2ccn[nH]2)n1,test_scaffolds
c1ccc(Oc2ccc(-c3noc(C4COCCO4)n3)cn2)cc1,test_scaffolds
CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCC(O)C2)nc1,test_scaffolds
COc1ccc(Cc2noc(C3CCN(C(C)=O)CC3)n2)cc1OC,test_scaffolds
O=C(NCc1nc(-c2cccc(CN3CCOCC3)c2)no1)C1CC1,test_scaffolds
c1cncc(COc2cccc(-c3noc(C4CCOCC4)n3)c2)c1,test_scaffolds
Cc1cc(C)n(-c2ccc(-c3noc(CCOC(C)C)n3)cn2)n1,test_scaffolds
COC(=O)NCCc1nc(-c2ccc(-n3nc(C)cc3C)nc2)no1,test_scaffolds
COc1ccc(-c2noc(CCc3c(C)nn(C)c3C)n2)cn1,test_scaffolds
O=C(NC1CCN(C(=O)c2ccoc2)CC1)Oc1ccccc1,test_scaffolds
COCc1noc(CC(C)NC(=O)C2CCCC2)n1,test_scaffolds
O=C(N(Cc1ccccc1)C1CC1)C1(c2ccccc2)CC1,test_scaffolds
CN(C)C(=O)N1CCC(c2nc(Cc3ccc(Cl)cc3)no2)CC1,test_scaffolds
Cc1ncc(-c2nc(C3(NC(=O)OC(C)(C)C)CCC3)no2)s1,test_scaffolds
CC(C)(C)OC(=O)NC1(c2noc(-c3cnccn3)n2)CCC1,test_scaffolds
CN(Cc1ccccc1C(F)(F)F)C(=O)c1ccc[nH]1,test_scaffolds
COC(=O)c1ccc(-c2noc(Cn3cc(C)cn3)n2)cc1,test_scaffolds
CC(C)Oc1ccc(F)cc1NC(=O)NC(CO)Cc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1C(N)=O,test_scaffolds
Cc1cc(NC(=O)NC(CO)Cc2ccccc2)ccc1F,test_scaffolds
COc1ccc(NC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)cn1,test_scaffolds
CCc1nnc(NC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)s1,test_scaffolds
CCCCc1nnc(NC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)s1,test_scaffolds
COC(=O)c1ccoc1CSc1ccccc1S(C)(=O)=O,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)N(C)C(C)C)s2)o1,test_scaffolds
Cc1ccc(-c2nc(C(=O)N(C)C(C)C)cs2)o1,test_scaffolds
CC(C)N(C)C(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
Cc1ccc2cc(C(=O)N(C)C(C)C)c(C)nc2c1,test_scaffolds
CCCc1nnc(NC(=O)c2c(C)nc(C(C)(C)C)[nH]c2=O)s1,test_scaffolds
Cc1ccccc1-c1cc(C(=O)N2CCN(CC(C)O)CC2)[nH]n1,test_scaffolds
Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NC1CCc2ccccc21,test_scaffolds
COc1cccc2cc(C(=O)Nc3ccc(-n4cncn4)cc3)oc12,test_scaffolds
Cc1nc2ccc(NC(=O)CCc3nc(C(C)(C)C)no3)cc2o1,test_scaffolds
Cc1ccc(C(=O)NCCc2nc(C3CCCCC3)cs2)c(=O)[nH]1,test_scaffolds
CC(C)CN(C(=O)Cn1ccc(=O)n(C)c1=O)C1CC1,test_scaffolds
CCc1nc(CN2CCN(C(=O)c3sc(C)nc3C)CC2)no1,test_scaffolds
CCNC(=O)N1CCN(Cc2cccc(F)c2)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2cc(C)cc(C)c2)CC1,test_scaffolds
NC(=O)C1CCCCN1C(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2cccc(F)c2F)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2cc3c(cc2OCC)CC(C)O3)CC1,test_scaffolds
COC(=O)C1CCCCN1CC(O)COc1cccc2ccccc12,test_scaffolds
O=C(COCC1CC1)Nc1cccc(-n2cnnn2)c1,test_scaffolds
O=C(Nc1nc(C2CC2)cs1)c1cc(Cl)ccc1-n1cnnn1,test_scaffolds
Cc1ccc(-c2nc(C(=O)N(C)CCC(C)C)cs2)o1,test_scaffolds
CNC(=O)CN1CCN(C(=O)C(NC(C)=O)C2CCCC2)CC1,test_scaffolds
Cc1c(C(=O)N(C)C2CCN(c3ccccc3Cl)C2=O)cnn1C,test_scaffolds
Cc1cc(C(=O)N2CCC(C(=O)N(C)C)CC2)nn1-c1ccccc1,test_scaffolds
Cc1nc(Sc2nccc(C(F)(F)F)n2)oc1C,test_scaffolds
O=C(c1ccc(-n2cccn2)c(F)c1)N1CCN(CCO)CC1,test_scaffolds
Cc1oc(C(=O)N2CCN(CCO)CC2)cc1COc1ccccc1,test_scaffolds
O=C1CCc2cc(NC(=O)C3CCCN3c3nccs3)ccc2N1,test_scaffolds
CC(OCc1ccccc1)C(=O)Nc1ccc(Br)cn1,test_scaffolds
Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N=c1[nH]nc2ccccn12,test_scaffolds
Cc1cccc(C(=O)N2CCCC2)c1NC(=O)CC1CCCCC1,test_scaffolds
Cc1cccc(C(=O)N2CCCC2)c1NC(=O)CCC1CCCO1,test_scaffolds
CC(=O)Nc1cc(NCC(=O)NCc2ccco2)ccc1F,test_scaffolds
Cc1cccc(C(=O)OCCCc2ccccc2)n1,test_scaffolds
C=CCNC(=O)Nc1ccc(C)c(OC2CCOC2)c1,test_scaffolds
CCOC(=O)c1nnsc1NC(=O)c1oc2ccccc2c1C,test_scaffolds
CCCc1cc(C(=O)Nc2snnc2C(=O)OCC)sc1C,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccncc2)c1,test_scaffolds
Cc1cccc(C(=O)OCc2ccc3c(c2)OCO3)n1,test_scaffolds
Cc1noc(C)c1CCC(=O)N(CCC(N)=O)c1ccccc1,test_scaffolds
NC(=O)CCN(C(=O)c1ccc(-n2cncn2)cc1)c1ccccc1,test_scaffolds
CCOc1ccc(OCC)c(NC(=O)NC2CC2)c1,test_scaffolds
CCNC(=O)CCN1CCn2c(nnc2C2CC2)C1,test_scaffolds
N#Cc1ccc(OCCN2CCn3c(nnc3C3CC3)C2)cc1,test_scaffolds
CC(C(=O)NCCC1=CCCCC1)N1CCn2c(nnc2C2CC2)C1,test_scaffolds
CN(C)S(=O)(=O)CCCN1CCn2c(nnc2C2CC2)C1,test_scaffolds
CC(c1nnc(-c2cccs2)o1)N1CCn2c(nnc2C2CC2)C1,test_scaffolds
CC(C)(C)c1nnc(CN2CCn3c(nnc3C3CC3)C2)o1,test_scaffolds
O=C(C1CCC1)N1CCN(C2CCCC2O)CC1,test_scaffolds
CCCOCC(=O)N1CCN(C2CCCC2O)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(C3CCCC3O)CC2)on1,test_scaffolds
Cc1ccn2ncc(C(=O)N3CCN(C4CCCC4O)CC3)c2n1,test_scaffolds
CCCN(C)c1ccc(C(=O)Nc2nc3n(c2C#N)CCS3)cc1,test_scaffolds
N#Cc1c(NC(=O)c2cccc(F)c2F)nc2n1CCS2,test_scaffolds
Cc1nc(CC(C)C)sc1C(=O)Nc1nc2n(c1C#N)CCS2,test_scaffolds
CC(C)N(C)C(=O)c1ccc(CNC(=O)N2CCNC(=O)C2C)cc1,test_scaffolds
O=C(NCC(O)c1cc(Cl)cc(Cl)c1)C1CCCO1,test_scaffolds
Cc1cnc(C(=O)NCC(O)c2cc(Cl)cc(Cl)c2)cn1,test_scaffolds
Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NC1CCCc2ccccc21,test_scaffolds
O=C(Nc1cccc2c1CCCC2)N1CCCC1CO,test_scaffolds
CC(C)(C)NC(=O)c1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
CSc1nsc(NC(=O)C2CCN(C(=O)C(C)C)CC2)n1,test_scaffolds
CCOc1ccccc1OC(=O)Cn1cccc(C(F)(F)F)c1=O,test_scaffolds
CC(C)C(=O)N1CCC(C(=O)Oc2ccc3ccc(=O)oc3c2)CC1,test_scaffolds
CCC1CCCN(C(=O)C2CCCN2C(=O)C2CC2)C1,test_scaffolds
Cn1cccc1C(=O)Nc1ccccc1-n1ncc2c(=O)[nH]cnc21,test_scaffolds
CCc1nc(CNc2cc(Cl)ccc2N2CCOCC2)cs1,test_scaffolds
COc1ccc(OCCC(=O)Nc2cccc(C(N)=O)c2C)cc1,test_scaffolds
CCNC(=O)N1CCN(C(C(=O)OC)c2ccccc2Cl)CC1,test_scaffolds
O=C(c1cc[nH]n1)N(Cc1ccco1)CC(F)(F)F,test_scaffolds
CC(C(N)=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
C#CCNC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
NC(=O)c1csc(NC(=O)CCn2cnc3ccccc3c2=O)n1,test_scaffolds
CC1CC1C(=O)Nc1cccc(C(=O)Nc2nc(C(N)=O)cs2)c1,test_scaffolds
CC1(C(=O)Nc2ccc(F)c(-n3cccc3)c2)CCOCC1,test_scaffolds
NC(=O)c1csc(NC(=O)CCC2Cc3ccccc3NC2=O)n1,test_scaffolds
NC(=O)c1csc(NC(=O)Cc2ccc(-n3cccn3)cc2)n1,test_scaffolds
COc1ccccc1CC(C)CC(=O)Nc1ccc(NC(N)=O)cc1,test_scaffolds
Cc1cc(C(=O)Nc2nc(C(N)=O)cs2)on1,test_scaffolds
N#Cc1ccc(Cl)cc1NC(=O)CN1CCN(CC(N)=O)CC1,test_scaffolds
CC(C)(C)c1ccc(S(=O)(=O)CCNC(=O)N2CCCC2)cc1,test_scaffolds
CC(=O)c1c(C)cc(C)c(CS(=O)c2nccn2C2CC2)c1C,test_scaffolds
Cc1cccc(NC(=O)C2CCCN(C(N)=O)C2)n1,test_scaffolds
Cc1nc(-c2cc(C(=O)N3CC(C)CC(C)C3)n(C)c2)cs1,test_scaffolds
Cc1c(C(=O)Nc2nncs2)nnn1-c1ccc(F)c(Cl)c1,test_scaffolds
O=C1CCCCN1CC1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCC(CN3CCCCC3=O)CC2)c(C)o1,test_scaffolds
CC(C)Nc1ncccc1C(=O)Nc1nc(-c2ccco2)cs1,test_scaffolds
Cc1cc(C)n2nc(CC(=O)NCC(=O)NC3CC3)nc2n1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2cccc(Cl)c2)CC1,test_scaffolds
CCOc1cc2c(cc1OCC)CN(C(=O)c1cc[nH]n1)CC2,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2ccc(CC)cc2)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2c(F)cccc2F)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2cccc(C)c2)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2ccc(C)cc2C)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2cc(C)no2)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2cc(F)ccc2C)CC1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)c2cccnc2NC(C)C)nc1,test_scaffolds
CN(CCO)C(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
Cc1ccc(F)cc1C(=O)Nc1cc(N2CCCC2=O)ccc1Cl,test_scaffolds
CC(NC(=O)Nc1ccnc(C(=O)N(C)C)c1)c1ccncc1,test_scaffolds
CN(C)C(=O)c1cc(NC(=O)N2CCc3ccccc3C2)ccn1,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1cc[nH]n1,test_scaffolds
CCCCn1nccc1NC(=O)CCn1ncc(=O)c2ccccc21,test_scaffolds
COC(C(=O)NC1CCSc2c(F)cccc21)c1ccccc1,test_scaffolds
CC(NC(=O)COc1ccc(S(C)(=O)=O)cc1)c1cccs1,test_scaffolds
Cc1ccc(C(=O)OCC2CCCN2C(N)=O)cc1F,test_scaffolds
COc1cc(C(=O)OCC2CCCN2C(N)=O)ccc1C,test_scaffolds
NC(=O)N1CCCC1COC(=O)c1ccc(Br)cc1,test_scaffolds
Cc1cccc(CC(=O)OCC2CCCN2C(N)=O)c1,test_scaffolds
NC(=O)N1CCCC1COC(=O)c1cccc(Cl)c1,test_scaffolds
N#Cc1ccc(C(=O)OCC2CCCN2C(N)=O)cc1,test_scaffolds
NC(=O)N1CCCC1COC(=O)CCC1CCCO1,test_scaffolds
CCC(C(=O)OCC1CCCN1C(N)=O)c1ccccc1,test_scaffolds
CCOc1ccc(C(=O)OCC2CCCN2C(N)=O)cc1,test_scaffolds
Cc1ccc(C(=O)OCC2CCCN2C(N)=O)cc1,test_scaffolds
Cc1ccc(C(=O)OCC2CCCN2C(N)=O)cc1C,test_scaffolds
COCCNC(=O)CN1CCN(C(=O)NCC2CC2)CC1,test_scaffolds
COC(C(=O)N1CCN(c2ncccc2C#N)CC1)c1ccccc1,test_scaffolds
O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cc[nH]n1,test_scaffolds
Fc1cc2ncnc(Sc3ncc4ccccn34)c2cc1F,test_scaffolds
CN(CCCc1n[nH]c(N)c1C#N)c1ncnc2cc(F)c(F)cc12,test_scaffolds
Cc1[nH]ncc1CCCNc1ncnc2cc(F)c(F)cc12,test_scaffolds
OC(CNc1ncnc2cc(F)c(F)cc12)c1ccc(Cl)cc1,test_scaffolds
OC(CNc1ncnc2cc(F)c(F)cc12)c1ccccc1F,test_scaffolds
Cc1nc(-c2cccnc2)nc(N2CC(O)C2)c1C,test_scaffolds
CC1CCN(C(=O)COc2cccc(C(=O)NCCO)c2)CC1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1cccc(C(=O)NCCO)c1,test_scaffolds
CC(O)CNC(=O)c1cccc(OCC(=O)N2CCC(C)CC2)c1,test_scaffolds
CC(O)CNC(=O)c1cccc(OCC(=O)N2C(C)CCCC2C)c1,test_scaffolds
CC1CCN(C(=O)COc2ccc(C(=O)NCCO)cc2)CC1,test_scaffolds
COC(=O)c1c(NC(=O)Cn2cccn2)sc2c1CCC(C)C2,test_scaffolds
Cc1cc(C(=O)Cn2cccn2)c(C)n1CCc1cccs1,test_scaffolds
COC(=O)c1c(NC(=O)Cn2cc(C)cn2)sc2c1CCC(C)C2,test_scaffolds
Cc1cnn(CC(=O)c2cc(C)n(CCc3cccs3)c2C)c1,test_scaffolds
CN(C)c1ccc(NC(=O)c2cccc(N3CCOC3=O)c2)cn1,test_scaffolds
Cc1cc(NC(=O)COCC2CC2)n(-c2ccc(Cl)cc2)n1,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NCC(C)(C)N1CCOCC1,test_scaffolds
CC(NC(=O)Nc1ccc(C#N)cc1)C(O)c1ccc(F)cc1,test_scaffolds
O=S(=O)(NCCc1nc(-c2ccco2)n[nH]1)c1ccc(F)cc1,test_scaffolds
Cc1nc(CN2CCN(S(=O)(=O)CC3CCCCC3)CC2)no1,test_scaffolds
CC1CCN(C(=O)C2CCN(c3cnccn3)CC2)c2ccccc21,test_scaffolds
Cn1ccc2ccc(NC(=O)c3ccc(-n4cccn4)c(F)c3)cc21,test_scaffolds
O=C(CCCNC(=O)C1CC1)Nc1c(O)cccc1F,test_scaffolds
CCc1ccccc1N1CC(C(=O)Nc2c(O)cccc2F)CC1=O,test_scaffolds
CCc1[nH]c(C(=O)N(C)Cc2ccccc2C)c(C)c1C(=O)OC,test_scaffolds
Cc1cnc(C(=O)NCCNc2ccc3ccccc3n2)cn1,test_scaffolds
Cc1cc(C(=O)Nc2ccnc(C(=O)N(C)C)c2)c(C)o1,test_scaffolds
Cc1cc(C)c(C#N)c(SCC(=O)NCc2ccccn2)n1,test_scaffolds
CN1CC(NS(=O)(=O)Cc2ccccc2C(F)(F)F)CC1=O,test_scaffolds
Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)Nc1cccnc1,test_scaffolds
CC(O)(CNc1nc2ccccc2c(=O)[nH]1)c1ccccc1,test_scaffolds
O=C1CN(C(=O)c2cc(Cl)ccc2-n2cnnn2)CCN1,test_scaffolds
CCCN(Cc1nnc(-c2ccccc2Cl)o1)C(=O)C1CCCO1,test_scaffolds
Cc1cccc(C(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)c1O,test_scaffolds
O=C(Nc1cccc2cn[nH]c12)c1ccccc1-n1cnnn1,test_scaffolds
CC(=O)N1CCc2ccccc2C1CC(=O)Nc1cccc2cn[nH]c12,test_scaffolds
C#CCNC(=O)c1cccnc1Sc1ccc(Br)cc1,test_scaffolds
C#CCNC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
Cc1cccc(C(=O)OCC=Cc2ccccc2)n1,test_scaffolds
Cc1cccc(C(=O)OCc2noc(-c3ccc(F)cc3)n2)n1,test_scaffolds
Cc1cccc(C(=O)NCCc2nccn2Cc2ccccc2)c1O,test_scaffolds
O=C(OCC(=O)C1CC1)c1ncoc1-c1ccco1,test_scaffolds
N#CC1CN(C(=O)NC2CC2)CCN1Cc1ccccc1,test_scaffolds
COCCNC(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
N#Cc1cc(C(=O)OCCn2cccn2)ccc1N1CCCC1,test_scaffolds
Cc1ccnc(-c2cccc(NC(=O)NCCNc3ncccn3)c2)n1,test_scaffolds
CSc1ccc(CC(=O)NC(C)c2cccc(NC(C)=O)c2)cc1,test_scaffolds
Cc1nc(-c2nc[nH]n2)sc1C(=O)OC1CCCC1n1cccn1,test_scaffolds
O=c1[nH]c(NCC(O)c2ccc(OC(F)F)cc2)nc2ccccc12,test_scaffolds
CC(OC(=O)c1cnccn1)c1nc2cc(Cl)ccc2s1,test_scaffolds
c1ccc(-c2ncn(Cc3nnnn3-c3ccccc3)n2)cc1,test_scaffolds
Cn1c(=O)ccn(CC(=O)Nc2sccc2C(=O)C(C)(C)C)c1=O,test_scaffolds
CCOC(=O)c1oc(NC(=O)C2CCCN(C(=O)C3CC3)C2)nc1C,test_scaffolds
COc1cc(CNC(=O)c2cc(C)n(-c3ccccc3)n2)ccn1,test_scaffolds
CCC1CCCCN1c1ccc(S(=O)(=O)N2CCOCC2)cn1,test_scaffolds
O=C(CCC(=O)N1CCOCC1)Nc1cccnc1-n1cccn1,test_scaffolds
Cc1cc(C(=O)NCCCOCC(F)(F)F)c2c(=O)[nH]n(C)c2n1,test_scaffolds
CCN(C(=O)C1CCN(C(=O)N2CCCC2)CC1)c1ccccc1C,test_scaffolds
Cc1csc(NC(=O)CSc2ncccc2Br)n1,test_scaffolds
N#CC1(C(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)CCC1,test_scaffolds
N#CC1(C(=O)Nc2cccc(COc3cccc(F)c3)c2)CCC1,test_scaffolds
Cc1nc2ccc(NC(=O)CCCc3nc(C(C)C)no3)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)c3cc(C)n(-c4ccccc4)n3)cc2o1,test_scaffolds
O=C1CCC(C(=O)N2Cc3ccccc3C(c3ccccc3)C2)N1,test_scaffolds
CCC1CCCN(C(=O)c2cc(C)n(-c3nccs3)c2C)C1,test_scaffolds
Cc1cc(C(=O)N(C)Cc2ccc(F)c(F)c2)nn1-c1ccccc1,test_scaffolds
CCOc1ncccc1C(=O)N(C)Cc1ccc(C)o1,test_scaffolds
CC(=O)c1c(C)nc(C)nc1SCc1csc(C)n1,test_scaffolds
Cc1nc(C(=O)N2CCN(Cc3noc(C(C)(C)C)n3)CC2)cs1,test_scaffolds
CC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
CCOC(=O)N1CCN(CC(=O)N2CCCc3ccccc32)CC1,test_scaffolds
CC1CN(CC(=O)N(C)c2ccccc2)CC(C)O1,test_scaffolds
CC1Cc2cc(S(=O)(=O)N3CCNC(=O)C3)cc(Cl)c2O1,test_scaffolds
CC(=O)Nc1cc(S(=O)(=O)N(CCC#N)CC2CC2)ccc1C,test_scaffolds
Cc1ccc(-c2csc(CN3CCOCC3)n2)cc1C,test_scaffolds
Cc1sc(CN2CCOCC2)nc1-c1ccc(F)cc1F,test_scaffolds
Cc1sc(CN2CCOCC2)nc1-c1ccccc1,test_scaffolds
COc1ccc(-c2csc(CN3CCOCC3)n2)c(OC)c1,test_scaffolds
Cc1ccc(C)c(-c2nc(CN3CCOCC3)sc2C)c1,test_scaffolds
Cc1ccc(C)c(-c2csc(CN3CCOCC3)n2)c1,test_scaffolds
Clc1ccc(Cl)c(-c2csc(CN3CCOCC3)n2)c1,test_scaffolds
FC(F)(F)c1cccc(-c2csc(CN3CCOCC3)n2)c1,test_scaffolds
Cc1sc(CN2CCOCC2)nc1-c1cc(F)ccc1F,test_scaffolds
Fc1ccc(-c2csc(CN3CCOCC3)n2)cc1F,test_scaffolds
NS(=O)(=O)c1ccc(-c2csc(CN3CCOCC3)n2)cc1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)NCC1(c2ccccc2F)CC1,test_scaffolds
CCc1nc(CCNC(=O)NCC2(c3ccccc3F)CC2)cs1,test_scaffolds
Cc1csc(CCCNC(=O)NCC2(c3ccccc3F)CC2)n1,test_scaffolds
N#CCCN(C(=O)CN1CCOCC1)c1ccccc1,test_scaffolds
O=C(Nc1cccc(-c2ncc[nH]2)c1)c1ccc2cc[nH]c2c1,test_scaffolds
Cc1cccc(CN2CCOC(c3ccccc3)C2)n1,test_scaffolds
Cc1cccc(CN2CCOC(c3ccc(F)cc3)C2)n1,test_scaffolds
O=C(Nc1ccc(-n2cnc3ccccc32)nc1)c1cc[nH]n1,test_scaffolds
O=C(NCCc1nc[nH]n1)Nc1ccccc1C(F)(F)F,test_scaffolds
Cc1ccc(Br)cc1S(=O)(=O)NCCc1nc[nH]n1,test_scaffolds
CCc1nc(Cn2cnc3c(nnn3-c3ccccc3)c2=O)cs1,test_scaffolds
Cc1ccc(CC(C)NC(=O)c2ccc(C#N)cc2)s1,test_scaffolds
Cc1ccc(CC(C)NC(=O)c2cncc(Br)c2)s1,test_scaffolds
CCN(C(=O)c1nn(CC(C)C)c(=O)c2ccccc12)C1CCC1,test_scaffolds
CCOC(C)c1noc(Cn2cnc3ccccc3c2=O)n1,test_scaffolds
Cc1cc(NC(=O)c2cc(C3CC3)[nH]n2)ccc1OC1CCOCC1,test_scaffolds
COc1ccc(-n2cnnc2SCC(C)(C)O)cn1,test_scaffolds
O=C(NCc1cccc2ccccc12)C1CCN(c2ncccn2)CC1,test_scaffolds
CC(c1ccccc1F)N(C)C(=O)c1cccc(N2CCOC2=O)c1,test_scaffolds
CC(Cc1ccc(Cl)cc1)N(C)C(=O)C1CCCO1,test_scaffolds
Cc1cnc(C(=O)N(C)C(C)Cc2ccc(Cl)cc2)cn1,test_scaffolds
C=CCCCN(C)C(=O)c1ccc2ccccc2n1,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)c1ccnc(N(C)C)c1,test_scaffolds
C=CCCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)CN(C)S(C)(=O)=O,test_scaffolds
Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NC(C)C3CCCO3)n2)n1,test_scaffolds
CCCCOC(C)C(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CCOCCCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CC(C)CC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
COC(=O)NCCCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CCC1CCC(NC(=O)C2CCN(c3ncccn3)CC2)CC1,test_scaffolds
CCOCCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)c1ccnc(F)c1,test_scaffolds
CCC(C)C(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CCCC(C)C(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
COCC(C)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
CCOC(C)c1nc(Cn2cnc3ccccc3c2=O)cs1,test_scaffolds
CCN(C)C(=O)c1cccc(OCCOc2ccc(F)cc2)c1,test_scaffolds
N#Cc1ccc(CNC(=O)C(O)c2ccccc2)cc1,test_scaffolds
CC1CCCC(N(C)C(=O)C2CCN(c3ncccn3)CC2)C1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)c1cccc(N2CCOC2=O)c1,test_scaffolds
COc1cccc(NC2CCN(C(=O)c3cnc(C)cn3)CC2)c1,test_scaffolds
COc1ccc(OC)c(CN(C)C(=O)C(OC)c2ccccc2)c1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)C(OC)c1ccccc1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)Nc1cnn(CC(=O)N(C)C)c1,test_scaffolds
CN(C)C(=O)Cn1cc(NC(=O)Nc2ccc(C#N)c(Cl)c2)cn1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)c1cccc(N2CCOC2=O)c1,test_scaffolds
CCN(Cc1ccccc1C)C(=O)C(OC)c1ccccc1,test_scaffolds
O=C(c1cc[nH]n1)N(C1CC1)C1CCCc2ccccc21,test_scaffolds
CCN(C(=O)C1CCN(C(=O)N2CCCC2)CC1)c1cccc(F)c1,test_scaffolds
CCC(C)Sc1nc2cc(S(=O)(=O)N(C)C)ccc2o1,test_scaffolds
CCC(C)Sc1nnc(NCc2ccco2)s1,test_scaffolds
COCCCC(=O)N1CCN(Cc2cc(Cl)ccc2OC)CC1,test_scaffolds
CCC(C)Sc1nncn1-c1ccc(OC)nc1,test_scaffolds
CCC(C)Sc1nnc(N(C(C)=O)C2CC2)s1,test_scaffolds
N#Cc1ccc(N2CCC(n3cncn3)CC2)c(C(F)(F)F)c1,test_scaffolds
CC(Cc1cccc(C(F)(F)F)c1)C(=O)Nc1cnn(C)c1,test_scaffolds
CC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1cnn(C)c1,test_scaffolds
COc1cc(OC)cc(C(=O)NC(C)Cc2ccc(C)s2)c1,test_scaffolds
Cc1cc(C(=O)NC(C)Cc2ccc(C)s2)c(C)o1,test_scaffolds
Cc1ccc(CC(C)NC(=O)C2CCOCC2)s1,test_scaffolds
Cc1nnnn1C(Cc1ccc(F)cc1)C(=O)N(C)CCC(C)C,test_scaffolds
Cc1nnnn1C(Cc1cccc(F)c1)C(=O)N(C)CCC(C)C,test_scaffolds
COc1cc(C(=O)NC(C)Cc2ccc(C)s2)cc(OC)c1OC,test_scaffolds
COc1cccc2c(C)c(C(=O)NC3CCC(=O)N(C)C3)oc12,test_scaffolds
CN1CC(NC(=O)CC(c2ccccc2)c2ccccc2)CCC1=O,test_scaffolds
O=C(c1cccc(N2CCOC2=O)c1)N(CCO)Cc1ccccc1,test_scaffolds
Cc1c(C(=O)NC2CCC(=O)N(C)C2)oc2c(Cl)cccc12,test_scaffolds
CN1CC(NC(=O)c2cccc3ccccc23)CCC1=O,test_scaffolds
CCCCN(C(=O)c1cnc2ccccn2c1=O)C(C)CC,test_scaffolds
CCC(COC)NC(=O)c1ccc2ccccc2n1,test_scaffolds
CCC(COC)NC(=O)c1cc2ccc(C)cc2nc1C,test_scaffolds
CCC(COC)NC(=O)c1csc(-c2ccc(C)o2)n1,test_scaffolds
CCC(COC)NC(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
COc1cccc2c(C)c(C(=O)NC3CCN(C)C3=O)oc12,test_scaffolds
CCc1ccccc1N1CC(C(=O)NC2CCN(C)C2=O)CC1=O,test_scaffolds
CN1CCC(NC(=O)C2(c3ccc(Cl)cc3)CC2)C1=O,test_scaffolds
CN1CCC(NC(=O)CCCc2c[nH]c3ccccc23)C1=O,test_scaffolds
CN1CCC(NC(=O)C2CC(=O)N(c3ccccc3Cl)C2)C1=O,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCC3(CC2)OCC(C)O3)cc1,test_scaffolds
CC1COC2(CCN(C(=O)CCc3ccccc3)CC2)O1,test_scaffolds
Cc1cc(C(=O)N2CCC3(CC2)OCC(C)O3)c(C)o1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)NC2CCC(=O)N(C)C2)cc1,test_scaffolds
CC(CNC(=O)c1cccc(Br)c1)CN1CCOCC1,test_scaffolds
CC(CNC(=O)c1cccc(Cl)c1Cl)CN1CCOCC1,test_scaffolds
COc1cccc(C(=O)NCC(C)CN2CCOCC2)c1OC,test_scaffolds
Cc1ccccc1C(=O)NCC(C)CN1CCOCC1,test_scaffolds
CC(CNC(=O)c1ccc(OC(F)F)cc1)CN1CCOCC1,test_scaffolds
CC(CNC(=O)Cc1cccc(F)c1)CN1CCOCC1,test_scaffolds
CCOc1ccc(C(=O)NCC(C)CN2CCOCC2)cc1,test_scaffolds
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC1CCN(C)C1=O,test_scaffolds
Cc1noc(C)c1CC(C)NC(=O)NCC(=O)Nc1ccc(F)cc1,test_scaffolds
O=C(Nc1cnn(-c2ccccc2)c1)c1c[nH]nc1-c1ccc(F)cc1,test_scaffolds
O=C(Nc1cnn(-c2ccccc2)c1)c1c[nH]nc1-c1ccccc1,test_scaffolds
Cc1noc(C)c1CC(C)NC(=O)N(C)C(C)c1cccnc1,test_scaffolds
Cc1noc(C)c1CC(C)NC(=O)NCC(=O)Nc1cccc(F)c1,test_scaffolds
CC(C)(CC(=O)Nc1ccc2ncccc2c1)NC(=O)OC(C)(C)C,test_scaffolds
CCn1cc(S(=O)(=O)N2CC3(CC3)c3ccccc32)cn1,test_scaffolds
O=S(=O)(c1ccc(F)cc1)N1CC2(CC2)c2ccccc21,test_scaffolds
O=S(=O)(c1ccccc1F)N1CC2(CC2)c2ccccc21,test_scaffolds
O=S(=O)(c1c(F)cccc1F)N1CC2(CC2)c2ccccc21,test_scaffolds
O=S(=O)(c1ccccc1)N1CC2(CC2)c2ccccc21,test_scaffolds
O=C(Nc1ccc(NCC2CCCO2)c(F)c1)C1CCC1,test_scaffolds
CC(C)N(C)C(=O)c1csc(-c2ccco2)n1,test_scaffolds
CC1CCN(CC(=O)N2CC(=O)Nc3ccccc32)c2ccccc21,test_scaffolds
COc1ccc(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1C,test_scaffolds
CCC1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1,test_scaffolds
CC1(C)CN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CCO1,test_scaffolds
Cc1cc(C(=O)Nc2n[nH]c(-c3ccco3)n2)c2c(C)nn(C)c2n1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCOc2ccccc2)c1C,test_scaffolds
CCN(C(=O)c1ccc(CN2CCCC2=O)cc1)c1ccccc1C,test_scaffolds
COc1ccc(CCC(=O)OCc2ccc3c(c2)nnn3C)cc1F,test_scaffolds
CC(c1cc2ccccc2o1)N(C)C(=O)c1ccc[nH]1,test_scaffolds
COc1ccc(CN(C(=O)Cc2csc(C)n2)C(C)C2CC2)cc1,test_scaffolds
COc1ccc(CN(C(=O)c2cscn2)c2ccncc2)cc1,test_scaffolds
CN(C)C(C(=O)NC1CCCC1)c1c(F)cccc1Cl,test_scaffolds
CN(C)C(C(=O)NCCN1CCOCC1)c1c(F)cccc1Cl,test_scaffolds
CN1CC(NC(=O)NCCc2cccs2)CC1=O,test_scaffolds
NC(=O)CC1CCN(c2ccc3cc(Br)ccc3n2)CC1,test_scaffolds
Cc1noc(C)c1CCNC(=O)N1CCC(C)CC1C,test_scaffolds
CCOC1CC(OC(=O)c2cnn(C)c2C)C12CCCC2,test_scaffolds
CCOC1CC(OC(=O)c2cnn(C)c2)C12CCCC2,test_scaffolds
NS(=O)(=O)Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
Cc1ccc(CN(C)C(C)c2nc(C(C)(C)C)no2)o1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)C1CC1c1ccccc1OC(F)(F)F,test_scaffolds
Cc1nn(C)cc1NC(=O)Nc1cccc(Cl)c1,test_scaffolds
O=C(NCc1ccccc1OCCO)NC1CC1c1cccc(F)c1,test_scaffolds
COCCOc1ccc(NC(=O)Nc2cn(C)nc2C)cc1,test_scaffolds
COc1ccc(NC(=O)NC2C3CCOC3C2(C)C)cc1C,test_scaffolds
O=C(Nc1cc(-n2cccc2)ccc1F)NC(CCO)C1CC1,test_scaffolds
Cc1ccc(-c2nnco2)cc1NC(=O)NC1C2CCOC2C1(C)C,test_scaffolds
CNC(=O)c1cnc(C=Cc2ccc3ccccc3n2)s1,test_scaffolds
CCc1ncn(C)c1NC(=O)c1cc(C(C)C)n(C(C)(C)C)n1,test_scaffolds
CCN(CC(F)(F)F)C(=O)c1cnc2ccccn2c1=O,test_scaffolds
O=C(CC1CCCO1)Nc1ccc(S(=O)(=O)C2CCCC2)cc1,test_scaffolds
O=C(COCCOc1ccccc1)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
NC(=O)c1ccc(Cl)cc1NC(=O)CCCc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)Cn2c(=O)[nH]c3ccccc32)nc1,test_scaffolds
CC(C)c1noc(CCCC(=O)Nc2cccc(-n3cnnc3)c2)n1,test_scaffolds
Cc1ccnc(NC(=O)Cn2c(=O)[nH]c3ccccc32)c1,test_scaffolds
Cc1cccnc1NC(=O)Cn1c(=O)[nH]c2ccccc21,test_scaffolds
Cc1cccc(NC(=O)Cn2c(=O)[nH]c3ccccc32)n1,test_scaffolds
Cn1cnnc1-c1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(-c3nncn3C)cc2)s1,test_scaffolds
Cn1cnnc1-c1ccc(NC(=O)C2CCCO2)cc1,test_scaffolds
COc1ccc2oc(C)c(C(=O)N3CC(=O)Nc4ccccc43)c2c1,test_scaffolds
N#Cc1ccc(-c2ccc(OCc3nnnn3C3CC3)cc2)cc1,test_scaffolds
CC1(C)Cc2cccc(OCc3nnnn3C3CC3)c2O1,test_scaffolds
Cn1c(SCc2nnnn2C2CC2)nnc1C1CC1,test_scaffolds
CN(C)C(=O)CN(C)c1ccc2c(Cl)ccnc2c1F,test_scaffolds
CC(C)OCCSc1nc2c(cc1C#N)CCCC2,test_scaffolds
CCC1CCCN(C(=O)C2CCN(c3ncccn3)CC2)C1,test_scaffolds
CCCc1cc(C(=O)N2CCN(C(C#N)c3ccccc3)CC2)[nH]n1,test_scaffolds
CCC1CCCN(C(=O)c2cc(C)n(-c3ccccc3)n2)C1,test_scaffolds
NC(=O)CNC(=O)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
CCC(CC)C(=O)N1CCC(C(=O)N2CC(C)OC(C)C2)CC1,test_scaffolds
CC1CC(c2ccccc2)C(C)N1C(=O)CCn1ccccc1=O,test_scaffolds
Cc1noc(COCC(=O)N2C(C)CC(c3ccccc3)C2C)n1,test_scaffolds
Cc1ccc2c(c1)OCCN2C(=O)c1ccc(-n2ccnc2)cc1,test_scaffolds
CC(CC(=O)NCCCN1C(=O)COc2ccccc21)n1cccc1,test_scaffolds
O=C(CCc1ccco1)NCCCN1C(=O)COc2ccccc21,test_scaffolds
c1ccc(-n2cc(CSc3nncc4ccccc34)cn2)cc1,test_scaffolds
CC(C)COC(=O)c1csc(-c2ccco2)n1,test_scaffolds
Cc1ccc(F)cc1C(=O)Nc1ccccc1-n1cccn1,test_scaffolds
Cn1cc(C(=O)Nc2ccccc2-n2cccn2)ccc1=O,test_scaffolds
O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCC1CC1,test_scaffolds
COc1cccc2cc(C(=O)Nc3ccccc3-n3cccn3)oc12,test_scaffolds
O=C(Nc1ccccc1-n1cccn1)c1cc(F)c(F)c(F)c1F,test_scaffolds
Cc1nn(C)c(C)c1OC(=O)CCc1ccsc1,test_scaffolds
Cc1nc(-c2ccccc2)oc1C(=O)Nc1cccc(C(=O)N(C)C)c1,test_scaffolds
CC(NC(=O)CCc1nnc(-c2ccc(Cl)cc2)o1)C1CCCO1,test_scaffolds
COC(=O)C(NC(=O)c1cnc2ccccn2c1=O)C(C)C,test_scaffolds
O=S(=O)(CCS(=O)(=O)N1CCCCCC1)c1ccccc1,test_scaffolds
NC(=O)c1cccc(NC(=O)Cc2cn3ccsc3n2)n1,test_scaffolds
CC(=O)NC1CCN(C(=O)C2(Sc3ccccc3)CCCC2)CC1,test_scaffolds
Cc1noc(CCCC(=O)Nn2cnc3ccccc32)n1,test_scaffolds
COCCN(C(=O)c1cccc2ncccc12)c1ccc(C#N)cc1,test_scaffolds
Cc1c(CNCC(O)c2ccc(Cl)cc2)cc(C#N)n1C,test_scaffolds
CC1CN(C)c2ccccc2N(C(=O)COCC2CCCO2)C1,test_scaffolds
Cc1cccc(OC(C)CNC(=O)CCc2nc(C)no2)c1,test_scaffolds
OC(CNCc1c(F)cccc1N1CCCC1)c1ccc(F)cc1,test_scaffolds
COc1cc(CNC(=O)C(C)OCC(F)(F)F)c2ccccc2n1,test_scaffolds
COc1cc(CNC(=O)Cn2cccn2)c2ccccc2n1,test_scaffolds
O=C(NC1CCCOC1)C1CC1c1cccc(C(F)(F)F)c1,test_scaffolds
Cc1occc1CNC(=O)c1cc(S(=O)(=O)C(C)C)ccc1F,test_scaffolds
Cc1occc1CNC(=O)c1ccc(F)c(S(=O)(=O)N(C)C)c1,test_scaffolds
CC(CNC(=O)c1ccc[nH]1)Oc1cccc(F)c1,test_scaffolds
COc1cc(CNC(=O)c2csnn2)c2ccccc2n1,test_scaffolds
COc1ccc2oc(C)c(C(=O)Nc3ccc(-n4ccnc4)cc3)c2c1,test_scaffolds
CC1CCN(C)c2ccccc2N1C(=O)c1ccc(-n2cnnn2)cc1,test_scaffolds
CC(=O)N1CCc2cc(C(=O)N3CCCCc4ccccc43)ccc21,test_scaffolds
Cn1cc(C(=O)CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)cn1,test_scaffolds
O=C1CSc2ccc(C(=O)N3CCCCc4ccccc43)cc2N1,test_scaffolds
N#Cc1cccc(OCc2ccoc2C(=O)NCCc2nc[nH]n2)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(NC(=O)c2cccc3c2OCCO3)C1,test_scaffolds
COc1ccccc1CC(=O)NC1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
COC(C(=O)NC1CCN(C(=O)OC(C)(C)C)C1)c1ccccc1,test_scaffolds
Cc1oc(-c2cccs2)nc1C(=O)Nc1ccccc1S(C)=O,test_scaffolds
CC(C)(C)OC(=O)N1CCC(NC(=O)Cc2cccc(F)c2)C1,test_scaffolds
COC(=O)C(CSc1ccc2ccccc2n1)NC(C)=O,test_scaffolds
c1nc(-c2noc(CSc3nnc(C4CC4)n3C3CC3)n2)n[nH]1,test_scaffolds
Cc1cnn(CCC(=O)N2C(C)COC(c3ccccc3)C2C)c1,test_scaffolds
CC(C)c1n[nH]c(C2CN(CC(=O)Nc3nccs3)CCO2)n1,test_scaffolds
Cc1n[nH]c(C2CN(C(C)C(=O)Nc3ncc(C)s3)CCO2)n1,test_scaffolds
Cc1noc(C)c1CC(=O)N1C(C)COC(c2ccccc2)C1C,test_scaffolds
Cc1cc(NC(=O)CN2CCOC(c3nc(C(C)C)n[nH]3)C2)on1,test_scaffolds
Cc1cc(CN(C)S(=O)(=O)N2CCCC2c2ccc(C)o2)no1,test_scaffolds
Cc1cc(CN(C)S(=O)(=O)N2CCCC2c2ccco2)no1,test_scaffolds
O=C(CCc1ccccn1)NCc1ccc(Br)cc1F,test_scaffolds
O=S(=O)(N1CCC(c2ccccc2)C1)N1CCCC1c1ccco1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2cccc(S(C)(=O)=O)c2)s1,test_scaffolds
Cc1nc(CNS(=O)(=O)N2CCCC2c2ccco2)no1,test_scaffolds
CCc1ccc(C2CCCN2S(=O)(=O)NCc2noc(C)n2)o1,test_scaffolds
Cc1cc(C)c(C(=O)N2CCN(Cc3ccccc3)CC2C)c(=O)[nH]1,test_scaffolds
CC1CCN(C(=O)COc2cccc(CO)c2)CC1,test_scaffolds
CC(C)c1cc(C(=O)NC2CCSc3c(F)cccc32)n[nH]1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)C(C)C)c2cccnc12,test_scaffolds
CSc1nc(C(C)C)nc(C)c1C(=O)Nc1ccccc1,test_scaffolds
COc1cccc(NC(=O)c2c(C)nc(C(C)C)nc2SC)c1,test_scaffolds
CSc1nc(C(C)C)nc(C)c1C(=O)Nc1ccc(F)cc1,test_scaffolds
CSc1nc(C(C)C)nc(C)c1C(=O)Nc1cccc(F)c1,test_scaffolds
CSc1nc(C(C)C)nc(C)c1C(=O)Nc1ccccc1F,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)C1CC1c1cccc(C(F)(F)F)c1,test_scaffolds
CCc1nnsc1C(=O)Nc1cc(Br)ccc1F,test_scaffolds
COC(=O)CCNS(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC(C(N)=O)C2)c2cccnc12,test_scaffolds
CSc1nc(C(C)C)nc(C)c1C(=O)N1CCc2ccccc21,test_scaffolds
CSc1nc(C(C)C)nc(C)c1C(=O)Nc1ccc(F)cc1F,test_scaffolds
CSc1nc(C(C)C)nc(C)c1C(=O)Nc1cccc(C(C)=O)c1,test_scaffolds
CSc1nc(C(C)C)nc(C)c1C(=O)Nc1ccc(F)c(F)c1,test_scaffolds
CSc1nc(C(C)C)nc(C)c1C(=O)NCCN1CCOCC1,test_scaffolds
NS(=O)(=O)NC(c1ccc2c(c1)CCCC2)c1cccs1,test_scaffolds
CSc1nc(C(C)C)nc(C)c1C(=O)Nc1cccc(C#N)c1,test_scaffolds
CSc1nc(C(C)C)nc(C)c1C(=O)Nc1nnc(C2CC2)s1,test_scaffolds
CSc1nc(C(C)C)nc(C)c1C(=O)N(C)c1ccccc1,test_scaffolds
CSc1nc(C(C)C)nc(C)c1C(=O)Nc1ccc(CC#N)cc1,test_scaffolds
CSc1nc(C(C)C)nc(C)c1C(=O)Nc1cc(F)cc(F)c1,test_scaffolds
CSc1nc(C(C)C)nc(C)c1C(=O)N1CCc2sccc2C1,test_scaffolds
C#Cc1cccc(NC(=O)c2c(C)nc(C(C)C)nc2SC)c1,test_scaffolds
Cc1cc(C)n(-c2cccc(NC(=O)C3CC4C=CC3C4)c2)n1,test_scaffolds
CCC(=O)Nc1nc(-c2ccc(S(=O)(=O)N(C)C)cc2)cs1,test_scaffolds
CCCCN(CC(F)(F)F)C(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
O=C(NCC(O)c1ccc(Cl)cc1)c1cc2ccccc2o1,test_scaffolds
Cc1cnc(C(=O)NCC(O)c2ccc(Cl)cc2)cn1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCC(O)c1ccc(Cl)cc1,test_scaffolds
Cc1n[nH]c(C2CN(C(=O)c3ccco3)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(C(=O)Cc3ccc(C)nc3)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(C(=O)COCC3CC3)CCO2)n1,test_scaffolds
CC(C)c1n[nH]c(C2CN(C(=O)CCc3ccccn3)CCO2)n1,test_scaffolds
CC(C)c1n[nH]c(C2CN(C(=O)c3ccnc(N(C)C)c3)CCO2)n1,test_scaffolds
CC(C)c1n[nH]c(C2CN(C(=O)C3(C#N)CCCC3)CCO2)n1,test_scaffolds
CC(C)c1n[nH]c(C2CN(C(=O)c3ccco3)CCO2)n1,test_scaffolds
Cc1noc(C)c1CCC(=O)N1CCOC(c2nc(C(C)C)n[nH]2)C1,test_scaffolds
CC(C)c1n[nH]c(C2CN(C(=O)c3ccncc3F)CCO2)n1,test_scaffolds
CCOc1cc(C(=O)N2CCOC(c3nc(C(C)C)n[nH]3)C2)ccn1,test_scaffolds
CC(C)c1n[nH]c(C2CN(C(=O)c3ccc4c(c3)COC4)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(C(=O)Cc3ccc(C)nc3)CCO2)n1,test_scaffolds
Cc1ccc(CC(=O)N2CCOC(c3nc(C(C)(C)C)n[nH]3)C2)cn1,test_scaffolds
CCCc1n[nH]c(C2CN(C(=O)c3cccc4[nH]ncc34)CCO2)n1,test_scaffolds
COc1ccc2oc(C)c(C(=O)Nc3ccccc3O)c2c1,test_scaffolds
CCc1cnc(CN(C(C)=O)C2CCN(Cc3nccn3CC)C2)o1,test_scaffolds
Cc1n[nH]c(C2CN(CC(=O)Nc3c(C)n[nH]c3C)CCO2)n1,test_scaffolds
Cc1n[nH]c(C2CN(CC(=O)NCc3cccnc3)CCO2)n1,test_scaffolds
Cc1cc(NC(=O)c2cc(C)n(-c3ccccc3)n2)ccn1,test_scaffolds
Cc1cc(NC(=O)Cc2nc3nc(C)cc(C)n3n2)ccn1,test_scaffolds
CC(C)c1n[nH]c(C2CN(Cc3cccc4cccnc34)CCO2)n1,test_scaffolds
CC(C)c1n[nH]c(C2CN(CCCOc3ccccc3)CCO2)n1,test_scaffolds
CC(C)c1n[nH]c(C2CN(Cc3nnc(C4CC4)n3C)CCO2)n1,test_scaffolds
Cc1cc(NC(=O)CN2CCOC(CNc3cccnn3)C2)n(C)n1,test_scaffolds
Cc1ccc(CN(C)C(C)c2nc(C(C)C)no2)o1,test_scaffolds
Cc1ccc(CN(C)C(=O)CCC(=O)c2ccc3c(c2)CCC3)o1,test_scaffolds
CCc1ccc(C(=O)N2CCCC(c3cc(C(N)=O)[nH]n3)C2)o1,test_scaffolds
NC(=O)c1cc(C2CCCN(C(=O)CCC3CCCO3)C2)n[nH]1,test_scaffolds
CC(C)c1nc(CN2CCCC(c3cc(C(N)=O)[nH]n3)C2)cs1,test_scaffolds
Cc1cc(C2CCCN(Cc3cnc(C)s3)C2)n[nH]1,test_scaffolds
CCc1cnc(CN2CCCC(c3cc(C)n[nH]3)C2)o1,test_scaffolds
Cc1cnn(CCC(=O)N2CCCC(c3cc(C(N)=O)[nH]n3)C2)c1,test_scaffolds
Cc1cc(C(=O)N2CCCC(c3cc(C(N)=O)[nH]n3)C2)c(C)o1,test_scaffolds
NC(=O)c1cc(C2CCCN(C(=O)CC3C=CCC3)C2)n[nH]1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCCC(c2cc(C(N)=O)[nH]n2)C1,test_scaffolds
CCc1ccc(C(=O)N2CCCC(c3cc(C(F)(F)F)[nH]n3)C2)o1,test_scaffolds
CC(C)n1ccc(CC(=O)N2CCCC(c3cc(C(N)=O)[nH]n3)C2)n1,test_scaffolds
O=C(C1COCCO1)N1CCCC(c2cc(C(F)(F)F)[nH]n2)C1,test_scaffolds
N#CC1(C(=O)N2CCCC(c3cc(C(F)(F)F)[nH]n3)C2)CCCC1,test_scaffolds
Cc1cc(C2CCCN(C(=O)C(C)Oc3ccccc3C#N)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)C(C)Oc3ccc(C#N)cc3)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)COc3ccc(F)cc3)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)Cc3ccc4c(c3)CCC4)C2)n[nH]1,test_scaffolds
COc1ccccc1C1(C(=O)N2CCCC(c3cc(C)[nH]n3)C2)CC1,test_scaffolds
Cc1cc(C2CCCN(C(=O)C(C)Oc3cccc(C#N)c3)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)c3ccoc3C)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)C3(c4cccc(F)c4)CC3)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)c3cnn(C4CCCCC4)c3)C2)n[nH]1,test_scaffolds
CC1CN(S(=O)(=O)Nc2cccc3c2OCCO3)C(C)CO1,test_scaffolds
CC(C)c1ccccc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)c1cn(CC(=O)C(C)(C)C)nn1,test_scaffolds
Cc1ccc2cccc(OCC(=O)N(C(C)C)C(C)C)c2n1,test_scaffolds
COc1cc(CNS(C)(=O)=O)c2ccccc2n1,test_scaffolds
CC1CCN(C(=O)C(C)Sc2ccc3c(c2)OCCCO3)CC1,test_scaffolds
CC1CC(C)CN(C(=O)CSc2ccc3c(c2)OCCCO3)C1,test_scaffolds
CCC1CCCCN1C(=O)CSc1ccc2c(c1)OCCCO2,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc21)NC1CCc2ccccc21,test_scaffolds
Cn1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1=O,test_scaffolds
Cc1ccc(C(=O)N(C)C(C)c2cccc(S(N)(=O)=O)c2)n1C,test_scaffolds
Cc1ccc(-c2nc(NC(=O)c3ccn(C)c(=O)c3)n[nH]2)cc1,test_scaffolds
CC1(C)C(=O)NCCN1C(=O)COC1CCCC1,test_scaffolds
Cc1ccc2ncc(C(=O)N(C)C(C)C)c(=O)n2c1,test_scaffolds
C=C(C)CN(CC)C(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
C=CCN(CC=C)C(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
CCc1nc(CN2CCN(C(=O)c3csc(C(C)C)n3)CC2)no1,test_scaffolds
COc1cc(C)c(C(C)NC(=O)C(OC)c2ccccc2)cc1OC,test_scaffolds
Cc1c(CNCc2cccnc2OC2CCCC2)cc(C#N)n1C,test_scaffolds
CCOc1ccccc1-c1nnc(SCc2nnc(C)o2)o1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CCN(C(C)c2ccccc2F)CC1,test_scaffolds
CCN(C(=O)c1cn2cccnc2n1)C1CCN(c2ccccc2)C1=O,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccc(OC)cc2)c(C)s1,test_scaffolds
N#CCCN(Cc1ccco1)C(=O)c1ccc(-c2ccccc2)cc1,test_scaffolds
COc1ccccc1Oc1ccc(CNC(=O)C2CCC(=O)N2)cc1,test_scaffolds
O=C1CN(C(=O)CCCOc2ccccc2F)c2ncccc2N1,test_scaffolds
O=C1CCC(C(=O)NCCc2nc(C3CCCCC3)cs2)N1,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)c1cn2cccnc2n1,test_scaffolds
Cn1ccc2ccn(Cc3noc(C4CC4)n3)c(=O)c21,test_scaffolds
CNC(=O)c1ccc(Cl)c(NCC(=O)N(C)Cc2cnn(C)c2)c1,test_scaffolds
CC(=O)NCCc1c[nH]c2ncc(Br)cc12,test_scaffolds
O=C(Nc1ccccc1S(=O)(=O)N1CCCC1)c1ccc(F)cc1,test_scaffolds
O=C(Nc1ccccc1S(=O)(=O)N1CCCC1)c1cccc(F)c1,test_scaffolds
Cc1cccc(C(=O)Nc2ccccc2S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(NC(C(N)=O)c2ccc(F)cc2)C1,test_scaffolds
COCc1nc(CSc2nnc(C)n2-c2cccc(C)c2)cs1,test_scaffolds
Cc1ccc(CCNC(=O)NCC(=O)N2CCCCC2)cn1,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)NC1CCOCC1,test_scaffolds
Cc1ccc(CCNC(=O)NCCC(=O)N2CCCCCC2)cn1,test_scaffolds
Cc1ccc(CCNC(=O)NCc2nc(C3CC3)no2)cn1,test_scaffolds
CN(CC(=O)Oc1ccc(F)cc1)C(=O)c1ccccc1,test_scaffolds
Cc1ccsc1CN(C)C(=O)C1CCOCC1,test_scaffolds
CN(CC(=O)Oc1cccc(Cl)c1)C(=O)c1ccccc1,test_scaffolds
CCN(Cc1cccs1)C(=O)COc1ccccc1,test_scaffolds
CCN(Cc1cccs1)C(=O)COc1ccc(OC)cc1,test_scaffolds
CCN(Cc1cccs1)C(=O)COc1ccc(C)cc1,test_scaffolds
CCN(Cc1cccs1)C(=O)COc1ccc(C(C)=O)cc1,test_scaffolds
O=C(OCc1ccccc1F)C1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CCN(Cc1cccs1)C(=O)COc1ccc(F)cc1,test_scaffolds
O=C(NC(c1ccc(Cl)cc1)C1CC1)C1CCOCC1,test_scaffolds
O=C(OCCN1CCCC1=O)C1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
O=C(CCc1ccco1)N1CCN(Cc2cccs2)CC1,test_scaffolds
C=CCN(Cc1cccs1)C(=O)c1ccc2ccccc2n1,test_scaffolds
C=CCN(Cc1cccs1)C(=O)COc1ccccc1C#N,test_scaffolds
C=CCN(Cc1cccs1)C(=O)COc1ccc(F)cc1,test_scaffolds
CCOC1CCN(C(=O)NC2CCN(C(=O)OC(C)(C)C)C2)CC1,test_scaffolds
CCc1ccc(OC(=O)CN(C)C(=O)c2ccccc2)cc1,test_scaffolds
CC1CCCCN1C(=O)NCc1cccc(COC2CCOCC2)c1,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)Cc1ccccc1F,test_scaffolds
CCOc1ncccc1CNC(=O)c1[nH]ncc1Br,test_scaffolds
CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(C)oc1C,test_scaffolds
Cn1c(=O)ccn(CC(=O)OCC2CC2(Cl)Cl)c1=O,test_scaffolds
CC(C)Nc1cccc(C(=O)Nc2nnc(-c3ccccn3)s2)c1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)OC(C)C)s2)o1,test_scaffolds
CCOC(=O)COC(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCCc2ccccc2)c1C,test_scaffolds
O=C(NC1CCCC1)N1CCN(c2ncnc3sccc23)CC1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1cccc(S(N)(=O)=O)c1,test_scaffolds
O=C(NC1CCc2c(O)cccc21)C1CCN(c2cnccn2)CC1,test_scaffolds
Cc1cccc(C(=O)NC2CCc3c(O)cccc32)n1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)COc2ccc(F)cc2F)C1,test_scaffolds
N#CC1CN(C(=O)CCn2nc3ccccn3c2=O)CCO1,test_scaffolds
CC(=O)c1cccc(OC(=O)CN(C)C(=O)c2ccccc2)c1,test_scaffolds
COc1ccc(OCCOc2ccc(S(C)(=O)=O)cc2)cc1,test_scaffolds
CSc1ccc(OC(=O)CN(C)C(=O)c2ccccc2)cc1,test_scaffolds
Cc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)c(C)c1,test_scaffolds
Cc1nsc(N2CCCN(Cc3csc(C)n3)CC2)n1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
O=C(Nc1ccccc1F)c1ccc(-n2cncn2)cc1,test_scaffolds
Cc1cc(C)c(C)c(OC(=O)CN(C)C(=O)c2ccccc2)c1,test_scaffolds
CCOc1ccccc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
COc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)c(OC)c1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccc(F)c(F)c2)cc1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1ccc(F)c(F)c1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccc(F)c(F)c1,test_scaffolds
CC1COCC(C)N1C(=O)c1cc(Br)cn1C(C)C,test_scaffolds
NC(=O)Nc1ccc(NC(=O)CCc2ccncc2)cc1,test_scaffolds
CCn1cnnc1CNC(=O)NCCc1c[nH]c2c(C)cccc12,test_scaffolds
O=C(CCNC(=O)c1ccc(F)cc1F)NCc1ccco1,test_scaffolds
CCn1nc(C)c(CNC(=O)NC2CC(=O)N(C3CC3)C2)c1C,test_scaffolds
O=C(C1COc2ccccc21)N1CCCC1CN1CCOCC1,test_scaffolds
CC1CC(c2ccccc2F)N(C(=O)CCC2CCCO2)C1,test_scaffolds
CC1CC(c2ccccc2F)N(C(=O)C2CCC(=O)N2)C1,test_scaffolds
CN1CCN(C(=O)c2nccnc2N)c2cc(F)ccc21,test_scaffolds
COC(=O)NCC(=O)Nc1nc(-c2c(F)cccc2F)cs1,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2-n2cc(Br)cn2)no1,test_scaffolds
CC(NC(=O)Cc1cccs1)c1cccc(-n2ccnc2)c1,test_scaffolds
Cc1ccc(CC(=O)N2CCCC2CC(O)c2ccccc2)cn1,test_scaffolds
CCN(Cc1ccccc1C)C(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
CCOC(C)c1nc(-c2ccc(NC(C)=O)cc2)cs1,test_scaffolds
CCc1cccc(NC(=O)Nc2c(C)nn(CC)c2C)c1,test_scaffolds
Cc1ccc(C(C)(O)CNC(=O)Nc2ccn(-c3ccccc3)n2)o1,test_scaffolds
CC(C)n1nccc1NC(=O)Cn1c(=O)[nH]c2ccccc21,test_scaffolds
COc1ccc(NC(=O)NC2CCCC2C(N)=O)cn1,test_scaffolds
CC(C)C(CO)NC(=O)NC(c1cccnc1)C1CCCCC1,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2cc(F)c(OC)c(F)c2)c1C,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2cc(C#N)ccc2OC(C)C)c1C,test_scaffolds
O=c1c2ccccc2nnn1CCOCCOc1ccccc1,test_scaffolds
O=C(CCc1ccsc1)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
C#CCOc1cccc(NC(=O)Nc2c(C)nn(CC)c2C)c1,test_scaffolds
C#CCOc1ccc(NC(=O)N(CCC#N)C2CC2)cc1,test_scaffolds
CCC(NC(=O)Nc1cccc(Oc2ccncc2)c1)c1ccncc1,test_scaffolds
CCc1nc2cc(NC(=O)NC(CCO)C(C)C)ccc2o1,test_scaffolds
CCn1ccc2ccc(NC(=O)NCC(O)c3cccs3)cc21,test_scaffolds
Cc1cc(CNC(=O)Nc2ccn(CCc3ccncc3)n2)no1,test_scaffolds
CC(C)NC(=O)CN1CCN(C(=O)CC2CCCC2)CC1,test_scaffolds
CSc1ccc(NC(=O)N(CCC#N)C2CC2)cc1F,test_scaffolds
Cc1nccc(CNC(=O)Nc2ccc(Br)c(F)c2)n1,test_scaffolds
Cc1nccc(CNC(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)n1,test_scaffolds
N#Cc1ccc(NC(=O)NC2CCC(O)CC2)cc1C(F)(F)F,test_scaffolds
CC(C)Cn1cc(NC(=O)Nc2ccc(OCC#N)cc2)cn1,test_scaffolds
Cc1nccc(CNC(=O)Nc2cnn(CC(C)C)c2)n1,test_scaffolds
O=C(Cc1cc2ccccc2[nH]c1=O)Oc1ccc(-n2cnnn2)cc1,test_scaffolds
CC(C)(C)c1cc(C(=O)Oc2ccc(-n3cnnn3)cc2)[nH]n1,test_scaffolds
Cc1ccsc1CN(C)C(=O)CCCNC(=O)c1ccsc1,test_scaffolds
COCC(=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1,test_scaffolds
Cc1noc(CCCC(=O)NC(c2ccccc2)c2ccncc2)n1,test_scaffolds
O=C(CN1CCCS1(=O)=O)Nc1ccccc1Cl,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)c1c[nH]cc1-c1ccc(F)cc1,test_scaffolds
O=C(NCc1cccc(CO)c1)c1ncoc1-c1ccccc1Cl,test_scaffolds
COc1cccc(C(O)CNC(=O)c2cc3cccc(F)c3o2)c1,test_scaffolds
Cc1cccc(NC(=O)CN(C)C(=O)c2ccc[nH]c2=O)c1C,test_scaffolds
CC(C)C(NC(=O)CCc1ccncc1)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1ccc(OCC(=O)NCCCN2CCCCCC2=O)cc1,test_scaffolds
Cc1nn(C)c(C)c1CC(C)NC(=O)NC(C)c1ccccn1,test_scaffolds
COc1cccc(F)c1C(C)NC(=O)NCc1ccnc(C)n1,test_scaffolds
O=C(NCC1COc2ccccc2C1)NC(c1nccs1)C1CC1,test_scaffolds
O=C(Nc1ccncc1)C1CCCCN1S(=O)(=O)c1ccccc1,test_scaffolds
COC1CCCC(OC(=O)c2ccc(-n3cc(C)cn3)cc2)C1,test_scaffolds
N#Cc1ccc(F)c(CNC(=O)NCc2ccccc2-n2ccnc2)c1,test_scaffolds
Cc1ccsc1CNC(=O)NC(C)Cc1c(C)nn(C)c1C,test_scaffolds
COc1nc(C)ccc1CNC(=O)NC(C)Cc1c(C)nn(C)c1C,test_scaffolds
N#CCOc1ccc(CNC(=O)NCc2cc(C#N)ccc2F)cc1,test_scaffolds
Cn1cc(C(O)CNC(=O)NC(c2ccc(F)cc2)C2CCC2)cn1,test_scaffolds
Cc1ncsc1CNC(=O)N1CCCC2CCCC21,test_scaffolds
CNC(=O)CN1CCN(c2nc(C)nc3sc4c(c23)CCC4)CC1,test_scaffolds
CN(C)S(=O)(=O)c1cc(C(=O)Nc2nncs2)ccc1Cl,test_scaffolds
CC(O)(CNC(=O)NC1CCc2ccc(F)cc21)c1ccco1,test_scaffolds
COc1ccc2oc(C(=O)Nc3nc[nH]n3)c(C)c2c1,test_scaffolds
O=C(NCc1csc(C2CC2)n1)N1CCCC2CCCC21,test_scaffolds
Cc1ccc(C(C)(O)CNC(=O)NC(C)c2csc(C3CC3)n2)o1,test_scaffolds
O=C(NCc1coc2ccccc12)N1CCN(Cc2ccon2)CC1,test_scaffolds
Cc1nc(C)c(CNC(=O)NC2CCN(c3cnn(C)c3)C2)s1,test_scaffolds
Cc1nn(C)c(C)c1CC(C)NC(=O)NC(c1ccccn1)C(C)C,test_scaffolds
CCCCS(=O)(=O)N1CCCC1C(=O)Nc1nnc(CC)s1,test_scaffolds
Cc1csc(N(C)C(=O)CCCSc2ccccc2)n1,test_scaffolds
O=C(CN1C(=O)CSc2ccccc21)N1CCCCCC1,test_scaffolds
CCN(CC)C(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
NC(=O)C1(NC(=O)C2CC3C=CC2C3)CCCCC1,test_scaffolds
C=CCNC(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
COCCn1cc(NC(=O)Cn2cnc3c(cnn3C)c2=O)cn1,test_scaffolds
Cn1cc(C(=O)NC2(C(N)=O)CCCCC2)ccc1=O,test_scaffolds
CC(=O)NCc1ccc(C(=O)NCCc2cccs2)cc1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)NC(C)(C)C#N)s2)o1,test_scaffolds
CC1CC(Sc2nnc(C3CC3)n2Cc2ccco2)C(=O)O1,test_scaffolds
COc1cccc(-c2ccc(CNC(=O)c3n[nH]c(=O)[nH]3)cc2)c1,test_scaffolds
Cc1nc(CN2CCOc3ccc(Cl)cc32)no1,test_scaffolds
CCN(C(=O)c1ccc(CN2CCCC2=O)cc1)c1ccccc1,test_scaffolds
CCOC(=O)NCCC(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
Cc1c(C(=O)NCCN2CCOCC2)oc2ccc(Cl)cc12,test_scaffolds
O=C(CCn1c(=O)oc2ccccc21)NCc1nc2ccccc2[nH]1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)OCCc2cccnc2)cc1,test_scaffolds
CCc1nnc(NC(=O)c2cc(C)n(Cc3cccs3)c2C)s1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)OC(C)c2nc(C)no2)cc1,test_scaffolds
O=C(Nc1nc(-c2ccccc2)ns1)C1CCCN1C(=O)C1CC1,test_scaffolds
Cc1cc(C(=O)Oc2cncc(Cl)c2)ccc1-n1cncn1,test_scaffolds
CCn1nc(C)cc1C(=O)OC1C2CCCOC2C1(C)C,test_scaffolds
CC1(C)C2OCCCC2C1OC(=O)CCc1ccco1,test_scaffolds
COCCCC(=O)Oc1cccc2c1CCCC2=O,test_scaffolds
O=C(NCCOC(=O)c1n[nH]c2c1CCCC2)c1ccccc1,test_scaffolds
Cc1csc(N(C)C(=O)COc2ccc(Cl)c3cccnc23)n1,test_scaffolds
COC(C)CCOC(=O)c1csc(-c2ccc(C)o2)n1,test_scaffolds
O=C(NCCCn1nc2n(c1=O)CCCC2)C1CCOCC1,test_scaffolds
COC(C)CCOC(=O)C1CSc2ccccc21,test_scaffolds
CCC(=O)N1CCN(C(C#N)c2c(F)cccc2Cl)CC1,test_scaffolds
CCC(C)C(NC(=O)C1CCCN(C(=O)C2CC2)C1)C(N)=O,test_scaffolds
CC(C)(NCCOc1ccc(CC#N)cc1)c1nccs1,test_scaffolds
COc1ccc2c(CN(C)Cc3nccn3C(F)F)cc(=O)oc2c1,test_scaffolds
Cc1c(O)ccc2c(CN(C)Cc3nccn3C(F)F)cc(=O)oc12,test_scaffolds
Cc1oc(-c2ccco2)nc1Cn1ccc(=O)c2sccc21,test_scaffolds
Cc1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1C(N)=O,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccc3ccn(C)c3c2)[nH]n1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N1CCN(CC2CC2)c2ccccc21,test_scaffolds
CC(C)CCNC(=O)N1CCN(Cc2ccc(C#N)cc2)C(=O)C1,test_scaffolds
CC(NC(=O)N1CCn2c(nnc2-c2ccccc2)C1)c1ccncc1,test_scaffolds
O=C(NCC1(CCO)CCCC1)NC1CCc2c(F)cccc21,test_scaffolds
CC(NC(=O)c1n[nH]c(=O)c2ccccc12)c1nc2ccccc2[nH]1,test_scaffolds
CC(NC(=O)Cc1cccc(F)c1)c1nc2ccccc2[nH]1,test_scaffolds
CCc1cc(CNC(=O)NC2CC(C)(OC)C2(C)C)[nH]n1,test_scaffolds
CCN(C(=O)c1ccc(CN2CCCC2=O)cc1)c1ccc(F)cc1,test_scaffolds
CCN(C(=O)CCNC(=O)c1cccs1)c1ccc(F)cc1,test_scaffolds
CCC(=O)Nc1nnc(SCc2cccs2)s1,test_scaffolds
Cc1ccc(C(C)NC(=O)C2CCN(C(=O)c3cccs3)CC2)o1,test_scaffolds
COC(=O)c1ccsc1NC(=O)CN(C)C(=O)c1cccs1,test_scaffolds
COC(=O)c1ccsc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
COC(=O)c1ccsc1NC(=O)c1cc(C)n(-c2ccccc2)n1,test_scaffolds
O=C(NCCc1nc[nH]n1)Nc1nc(-c2ccccc2)ns1,test_scaffolds
O=C(NCCc1ccncc1)C1CC1c1ccc(Cl)c(Cl)c1,test_scaffolds
O=C(NCCc1ccncc1)c1cccc(N2CCCS2(=O)=O)c1,test_scaffolds
CC(C)(C)NC(=O)CN1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
CN(Cc1ccccc1)C(=O)Cc1ccc(OC(F)F)cc1,test_scaffolds
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OC1CCCCC1,test_scaffolds
COCc1cccc(C(=O)Oc2ccc(NC(C)=O)cc2)c1,test_scaffolds
CC(=O)c1cccc(OCc2nnc(-c3ccco3)o2)c1,test_scaffolds
O=C(NC(Cc1ccccc1)C1CCCC1)N1CCOC(CO)C1,test_scaffolds
Cc1occc1C(=O)NCC(c1ccccc1)c1ccccc1,test_scaffolds
O=C(CCCOc1ccccc1)Nc1ccnn1C1CCCC1,test_scaffolds
O=C(Nc1ccnn1C1CCCC1)C1COc2ccccc2O1,test_scaffolds
CCN(Cc1ccc(OC)c(OC)c1)C(=O)Cc1ccccc1C,test_scaffolds
O=C(NCCc1ccc(OC(F)F)cc1)C1CCCO1,test_scaffolds
O=C(Cn1ccccc1=O)NCCc1ccc(OC(F)F)cc1,test_scaffolds
O=C(Cc1ccccc1F)NCc1nc2ccc(F)cc2[nH]1,test_scaffolds
CC1(C(=O)NCC(C)(O)c2cccs2)CCCC1,test_scaffolds
Cc1ccc(C(C)(O)CNC(=O)Cc2noc3ccccc23)o1,test_scaffolds
Cc1ccc(C(C)(O)CNC(=O)C2CC(=O)Nc3ccccc32)o1,test_scaffolds
CC(=O)NC(C)C(=O)N1CC(OCc2cccc3ccccc23)C1,test_scaffolds
CCCc1nc(C)c(C(=O)N2c3ccccc3NC(=O)C2C)s1,test_scaffolds
CC1C(=O)Nc2ccccc2N1C(=O)CCc1c[nH]c2ccccc12,test_scaffolds
Cc1noc(NC(=O)CNC(=O)c2ccccc2C)n1,test_scaffolds
CCOc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1F,test_scaffolds
CCN(Cc1cccs1)C(=O)Nc1cnn(CC2CCCO2)c1,test_scaffolds
CSc1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1F,test_scaffolds
CC(=O)c1ccccc1C(=O)N(C)Cc1cscn1,test_scaffolds
CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(C)sc1C,test_scaffolds
Cc1ccc(-n2[nH]c(C(=O)Nc3cccc4cn[nH]c34)cc2=O)cc1,test_scaffolds
CCN1CCOC(C(=O)NC2CCCCC2C(F)(F)F)C1,test_scaffolds
Cc1n[nH]c(-c2ccc(C(=O)N(C3CC3)C(C)c3ccccn3)cc2)n1,test_scaffolds
Cc1c[nH]c(=O)n1-c1cccc(NC(=O)c2nccn3ccnc23)c1,test_scaffolds
O=C(CC1(N2CCOCC2)CCCC1)NCc1ncc[nH]1,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1ccc(OC(F)F)c(F)c1,test_scaffolds
Cc1cc(N(C)C(=O)c2nccn3ccnc23)ccc1Br,test_scaffolds
O=C(C#Cc1ccccc1)NCCc1nc2ccccc2[nH]1,test_scaffolds
O=C(CCn1ccccc1=O)NCCc1nc2ccccc2[nH]1,test_scaffolds
CCC1CCCCN1C(=O)CSc1nnc(C2CC2)n1C1CC1,test_scaffolds
CC1CCCN(C(=O)CSc2nnc(C3CC3)n2C2CC2)C1,test_scaffolds
CC1CCN(C(=O)CSc2nnc(C3CC3)n2C2CC2)CC1,test_scaffolds
CCC1CCCCN1C(=O)C(C)Sc1nnc(C2CC2)n1C1CC1,test_scaffolds
Cc1ccc(C2OCCCC2NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
CN(C)C(=O)N1CCN(C(=O)NCCCOC2CCCCC2)CC1,test_scaffolds
COCc1cccc(NCc2cnn(Cc3ccccc3)c2)c1,test_scaffolds
COc1cc(NCc2c[nH]nc2-c2ccccc2)ccc1NC(C)=O,test_scaffolds
COC(C)C(=O)Nc1sc(-c2ccccc2)cc1C#N,test_scaffolds
Cc1cc(C(=O)N(Cc2cccs2)CC(F)(F)F)c(C)s1,test_scaffolds
COC(=O)C1(CNC(=O)N(C)CC2CCC2)CCCC1,test_scaffolds
COC(=O)C(C)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
CC(C(=O)N(C)CCC#N)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
Cc1ccc(NC(=O)C2CCCN(CC(F)F)C2)nc1,test_scaffolds
Cc1noc(CN2CCCN(C(=O)OC(C)(C)C)c3ccccc32)n1,test_scaffolds
Cc1noc(C)c1CN(CCC#N)Cc1ccccn1,test_scaffolds
CCc1noc(CN2CCCN(C(C)=O)c3ccccc32)n1,test_scaffolds
COc1ccc(CNC(=O)NC(c2ccccc2)C(C)C)cc1O,test_scaffolds
O=C(CN1CCCS(=O)c2ccccc21)Nc1ccccc1,test_scaffolds
CC(C)C(C)(C#N)NC(=O)CNC1(c2nccs2)CCCC1,test_scaffolds
COC(=O)CNC1(c2nc(C)cs2)CCCC1,test_scaffolds
Cc1csc(NC(=O)CNC2(c3nc(C)cs3)CCCC2)n1,test_scaffolds
Cc1nc(C2(NCc3nc(C)c(C)s3)CCCC2)no1,test_scaffolds
COC(=O)C1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
C#Cc1cccc(N(Cc2ccco2)C(=O)Cn2nnnc2C(C)C)c1,test_scaffolds
CCc1c(C(=O)Nc2cc(C)cnc2OC)[nH]c(C)c1C(C)=O,test_scaffolds
O=c1c2sccc2ncn1CCn1ccnc1-c1ccccn1,test_scaffolds
CC(=O)N1CCc2cc(NCc3cccc4cccnc34)ccc21,test_scaffolds
CN(Cc1ccc(OC(F)F)cc1)C(=O)CSc1nnnn1C,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)CSc1nnnn1C,test_scaffolds
COC(=O)c1occc1Cn1ccnc1-c1ccccn1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(OCc3ccccn3)c(F)c2)on1,test_scaffolds
Cc1nncn1CCNC(=O)c1cc(Br)cn1C(C)C,test_scaffolds
CCc1ccc(-c2ccc(C(=O)NCCn3cnnc3C)o2)cc1,test_scaffolds
NC(=O)C1CN(C2CCCCc3ccccc32)CCO1,test_scaffolds
OC(CN(Cc1ccncc1Cl)C1CC1)c1ccccc1,test_scaffolds
CCCn1cc(NC(=O)Nc2ccccc2-n2nnnc2CC)cn1,test_scaffolds
Cc1ccc(C(F)(F)F)cc1NC(=O)NC1CCC(=O)NC1,test_scaffolds
Cc1nc(C)c(CCNC(=O)N2CCCC(CC(N)=O)C2)s1,test_scaffolds
NC(=O)CC1CCCN(C(=O)NC2CCCCC2n2cccn2)C1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)NCc2ncc(C(C)(C)C)o2)c1,test_scaffolds
N#Cc1ccc(OCCOCC2CCCO2)cc1F,test_scaffolds
COc1csc(C(=O)Nc2cccnc2N(C)C)c1,test_scaffolds
COc1csc(C(=O)NC2(c3ccc(F)cc3)CCOCC2)c1,test_scaffolds
CS(=O)c1ccccc1NC(=O)NC(CO)Cc1ccccc1,test_scaffolds
CCN(CC)C(=O)c1cc(C(C)C)nc2ccccc12,test_scaffolds
CCOC(=O)Nc1ccc(NCc2c[nH]nc2-c2ccccc2)cc1,test_scaffolds
c1ccc(-n2cccn2)c(NCc2cccc3cccnc23)c1,test_scaffolds
NC(=O)CSc1ccccc1NC(=O)NC1CCCCC1,test_scaffolds
CC(OC(=O)c1sccc1-n1cnnn1)c1nccs1,test_scaffolds
Cc1cc(=O)n(C)cc1NC(=O)c1ccc(-n2ccnc2)nc1,test_scaffolds
CC(=O)NC1CCCN(C(=O)NCCCOC(C)c2ccccc2)C1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)c3cc(C)no3)CC2)c1,test_scaffolds
CCNC(=O)CN(CC)C(=O)c1cc(C(C)C)nc2ccccc12,test_scaffolds
CC(C)Cc1nc(-c2ccc(S(N)(=O)=O)cc2)cs1,test_scaffolds
N#CCc1ccc(NC(=O)C2CC(=O)N(CCc3ccccc3)C2)cc1,test_scaffolds
CC1CN(C(=O)NCCCOCC2CCCO2)c2ccccc21,test_scaffolds
CC(C)c1nc(C(=O)Nc2cc(N3CCOC3=O)ccc2F)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)c2cn(-c3ccccc3)nc2C)cs1,test_scaffolds
O=C(c1cnc2ccccn2c1=O)N1CCC2(CCCCC2)CC1,test_scaffolds
CC(NC(=O)c1nccc2ccccc12)(C(N)=O)c1ccccc1,test_scaffolds
O=C(CN1CCCS1(=O)=O)N1CCCCC1Cc1ccccc1,test_scaffolds
Cc1ccccc1C1(CNC(=O)c2c(C)nn(C)c2C)CC1,test_scaffolds
N#Cc1nccnc1N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
COc1ccc(CN2CCN(c3nccnc3C#N)CC2)cc1F,test_scaffolds
COCCOc1cccc(NC(=O)c2ccnc3ccccc23)c1,test_scaffolds
COc1cccc(S(=O)(=O)CCN(C)Cc2csc(C)n2)c1,test_scaffolds
CC(=Cc1ccccc1)CNCc1cccnc1-n1cncn1,test_scaffolds
COCCOc1cccc(NC(=O)c2c(C)nn3cccnc23)c1,test_scaffolds
CC(C)c1nc(CCNC(=O)NC2CCCc3c2cnn3C)cs1,test_scaffolds
Cc1ccc(Cc2sc(NC(=O)C3CC(=O)N(C)C3)nc2C)cc1,test_scaffolds
CCN(Cc1cccs1)C(=O)Cc1csc(-c2ccccn2)n1,test_scaffolds
CCC1CCCN(C(=O)c2cc(-c3csc(C)n3)cn2C)C1,test_scaffolds
COc1ccc(CN(C(=O)C2CCOCC2)C2CC2)cc1,test_scaffolds
CCN(CC)C(=O)N1CCC(C(=O)N2CCOC(C)(C)C2)CC1,test_scaffolds
CC(NC(=O)C1CCOCC1)c1cc2ccccc2o1,test_scaffolds
COCc1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1,test_scaffolds
Cc1ccsc1CN(C)C(=O)Cc1csc(-c2ccccn2)n1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccccc1SCC(N)=O,test_scaffolds
COc1ccc(OC)c(C(C)NC(=O)Cc2cccc(F)c2)c1,test_scaffolds
Cc1nc(NC(=O)C2CC(=O)N(C)C2)sc1Cc1ccc(F)cc1,test_scaffolds
COc1cc(CNC(=O)C(C)(C)c2ccccc2)cc(OC)c1OC,test_scaffolds
CC1CN(S(=O)(=O)c2cccc(C(N)=O)c2)c2ccccc21,test_scaffolds
C#CCOC1CCN(C(=O)NCC2CCCO2)CC1,test_scaffolds
CCNC(=O)N(Cc1ccccc1)CC1CCOCC1,test_scaffolds
NC(=O)c1ccccc1NC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
NC(=O)c1ccccc1NC(=O)CCCNC(=O)c1ccsc1,test_scaffolds
O=C(CNC(=O)C1c2ccccc2C(=O)N1C1CC1)OC1CCCC1,test_scaffolds
CC(Sc1nc2ccccc2o1)C(=O)N(C)C,test_scaffolds
CCc1ccc(C(=O)OC2CCN(CC(F)(F)F)CC2)o1,test_scaffolds
Clc1ccc2oc(SCc3nnnn3-c3ccccc3)nc2c1,test_scaffolds
C=CCn1c(C)nnc1SCc1nnnn1-c1ccccc1,test_scaffolds
CC(CNc1ncnc2[nH]cnc12)c1nc2ccccc2o1,test_scaffolds
O=C(CCn1ccccc1=O)NCCc1nnc2n1CCCCC2,test_scaffolds
CCCC(=O)N(C)c1cc(C#N)c2ccccc2n1,test_scaffolds
Cc1cc(C(=O)Nc2ccnc(N(C)C)n2)ccc1-n1cncn1,test_scaffolds
COc1ccc(CN(C(=O)C2CC2C)c2nccs2)c(OC)c1,test_scaffolds
COc1ccc(CN(C(=O)C2CC2)c2nccs2)c(OC)c1,test_scaffolds
Cc1noc(C(C)OC(=O)C2CCCCN2S(C)(=O)=O)n1,test_scaffolds
CSc1ccc(NC(=O)c2ncoc2C2CCCO2)cc1Cl,test_scaffolds
Cc1noc(C(C)OC(=O)c2ccccc2N(C)C(=O)C2CC2)n1,test_scaffolds
Cc1cc(=O)oc(C)c1C(=O)NCc1cccc(Cn2cncn2)c1,test_scaffolds
Cc1noc(C(C)OC(=O)c2ccc(Oc3cccnc3)cc2)n1,test_scaffolds
Cn1ccc(C(=O)OCCc2ccc(F)cc2)cc1=O,test_scaffolds
O=C(NC1CCN(CC(F)(F)F)C1=O)c1cc(Cl)ccn1,test_scaffolds
CCC(NC(=O)C1CCN(c2cnccn2)CC1)c1nc(C)n[nH]1,test_scaffolds
Cc1cc(C(=O)N2CCCC(O)(C(F)(F)F)C2)[nH]n1,test_scaffolds
CC(NC(=O)CCc1ccncc1)c1ccc(-c2cccnc2)cc1,test_scaffolds
NC(=O)CC(NC(=O)CC1CCCO1)C1CCCCC1,test_scaffolds
Cc1ccc(-n2nnnc2NC2CCN(C(=O)CC(C)C)CC2)cc1,test_scaffolds
O=S(=O)(c1ccccc1N1CCC(n2cncn2)CC1)C(F)F,test_scaffolds
CC(=O)c1c(F)cccc1N1CCC(n2cncn2)CC1,test_scaffolds
CC(O)(CNC(=O)NCCc1cc(F)ccc1F)c1cccs1,test_scaffolds
Cc1cc(C)n(-c2cncc(N3CCC(Nc4ccccc4)C3)n2)n1,test_scaffolds
CCOC(CCNC(=O)N1CCOC(C)C1)C1CCCC1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2cccc(Cl)c2O)[nH]n1,test_scaffolds
CC(C)OCCS(=O)(=O)N1CCN(C2C=CCCC2)CC1,test_scaffolds
Cc1nc(C)c(Cn2ccc(=O)c3sccc32)s1,test_scaffolds
CCc1nnc(-c2ccc(NC(=O)N3CCC(CO)CC3)cc2)o1,test_scaffolds
COc1ncccc1CNC(=O)NC1CCN(CC(F)(F)F)C1=O,test_scaffolds
CN(C(=O)Nc1cnn(CCN2CCOCC2)c1)C1CC1,test_scaffolds
Cc1ccc(CNC(=O)NC2CCN(CC(F)(F)F)C2=O)cn1,test_scaffolds
COc1cccc(NC(=O)Nc2ccc(-c3nnc(C)o3)cc2)c1,test_scaffolds
Cc1nnc(-c2ccc(NC(=O)NCc3ccncc3)cc2)o1,test_scaffolds
CSc1ccc(NC(=O)NC2CCC(O)CC2)cc1Cl,test_scaffolds
CSc1ccc(NC(=O)Nc2cnn(C)c2)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CCNc1ccnc(C)n1,test_scaffolds
OCc1ccc(CNC2CCOC2c2ccccc2)o1,test_scaffolds
CCn1c(Cc2ccccc2)nnc1SC(C)C(=O)N(C)C,test_scaffolds
Cn1cccc1C(=O)OCCN1CCN(C(=O)C2CCC2)CC1,test_scaffolds
O=C(CCc1ccco1)OCc1nnnn1-c1ccccc1,test_scaffolds
O=C(CSc1ncc(-c2ccc(F)cc2)[nH]1)NCC1CCCO1,test_scaffolds
CS(=O)c1nncn1CC(=O)c1cccc(C(F)(F)F)c1,test_scaffolds
CS(=O)c1nncn1CC(=O)c1ccc(Cl)c(Cl)c1,test_scaffolds
CS(=O)c1nncn1CC(=O)c1cccc(Br)c1,test_scaffolds
CCC(=O)Nc1ccc(NCc2c[nH]nc2-c2ccccc2)cc1,test_scaffolds
CCn1c(SCCOc2cccc(C)c2)nnc1C1CC1,test_scaffolds
CC(Nc1cccc(N2CCCCC2)c1)C(=O)NC1CC1,test_scaffolds
O=C(COc1ccc(F)cc1F)NCCc1nc2ccccc2s1,test_scaffolds
CN(C)C(=O)Cc1ccc(NCc2c[nH]nc2-c2ccccc2)cc1,test_scaffolds
CC(O)CNc1nc(-c2cccnc2)nc2c1CCC2,test_scaffolds
CCN(CC)C(=O)COc1ccnc2cc(OC)ccc12,test_scaffolds
Cc1noc(C)c1NC(=O)c1cnn(-c2ccccc2Cl)c1C,test_scaffolds
CC(C)(C)c1nc(Cn2cnc3ncc(Br)cc32)no1,test_scaffolds
CC(=O)N(C)Cc1cccc(NCc2c[nH]nc2-c2ccccc2)c1,test_scaffolds
C#CCOc1ccc(C(=O)N(C)c2c(C)noc2C)cc1,test_scaffolds
Cc1noc(C)c1N(C)C(=O)c1cccc(Br)c1C,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNc1ncccc1C#N,test_scaffolds
Cc1cc(CN2CCN(c3ncccc3C#N)CC2)no1,test_scaffolds
Cc1cc(CN2CCN(c3nc4ccccc4s3)CC2)no1,test_scaffolds
CC(O)(CNC(=O)Cc1n[nH]c2ccccc12)c1ccc(F)cc1F,test_scaffolds
CN(C(=O)Cn1ccc(=O)[nH]c1=O)C1c2ccccc2-c2ccccc21,test_scaffolds
CCOc1ccc(NC(=O)NC2CCCCC2CO)c(C)c1,test_scaffolds
CC(C)C(=O)Nc1cccc(NCc2cnn(Cc3ccccc3)c2)c1,test_scaffolds
CCOC1CC(NC(=O)Cn2ccccc2=O)C12CCCCC2,test_scaffolds
CC(C)CCC(C)NC(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1ccccc1O,test_scaffolds
CCc1n[nH]c(NC(=O)Cn2ncc3ccccc32)c1Br,test_scaffolds
O=C(NCCc1ccc(F)cc1F)N1CCN(c2cnccn2)CC1,test_scaffolds
Cc1cc(NC(=O)c2ccc(-n3nc(C)cc3C)nc2)sn1,test_scaffolds
O=C(Cc1ccc(C(F)(F)F)cc1)NCc1n[nH]c(=O)[nH]1,test_scaffolds
O=C(NCc1n[nH]c(=O)[nH]1)c1sccc1OC(F)F,test_scaffolds
O=C(Cc1ccccc1Cl)NCc1n[nH]c(=O)[nH]1,test_scaffolds
COC(=O)c1ncn(CCCc2nc3ccccc3o2)n1,test_scaffolds
COC(=O)c1ncn(CC(=O)NC(c2ccccc2)C2CC2)n1,test_scaffolds
COC(=O)c1ncn(CC(=O)c2cc(C)[nH]c2C)n1,test_scaffolds
Cn1cc(C(C)(O)CNC(=O)c2c(O)cc(Cl)cc2Cl)cn1,test_scaffolds
CS(=O)c1nncn1Cc1cc(-c2ccc(Cl)cc2)no1,test_scaffolds
Cc1cc(C(=O)N(C)CCC(C)O)c2ccccc2n1,test_scaffolds
CC(=O)Nc1cc(NCc2c[nH]nc2-c2ccccc2)ccc1C,test_scaffolds
CCOc1ncc(C(=O)NC(C)c2nccs2)cc1Cl,test_scaffolds
CSc1ccc(C(=O)NCCCN(C)C(=O)C2CCC2)o1,test_scaffolds
CC(=O)Nc1cc(NCc2cnn(Cc3ccccc3)c2)ccc1C,test_scaffolds
COc1cc(OC)cc(N2CCC(N(C)c3ncccn3)C2)c1,test_scaffolds
COC(C(=O)NC(C)c1c(C)nn(C)c1C)c1ccccc1,test_scaffolds
COc1cc(OC)cc(N2CCC(Nc3ncccn3)C2)c1,test_scaffolds
Cc1nn(C)c(C)c1C(C)NC(=O)C1(c2cccc(F)c2)CCC1,test_scaffolds
N#Cc1c[nH]c(C(=O)NCc2ccc(OCC(F)(F)F)cc2)c1,test_scaffolds
COCCCn1cnnc1SCc1ccc(Cl)c2cccnc12,test_scaffolds
CC(NC(=O)NC1CC(=O)N(C2CC2C)C1)c1cnn(C)c1,test_scaffolds
O=C(NC1(c2ccccc2)CCOCC1)c1ccccc1F,test_scaffolds
Cc1nsc(N2CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)n1,test_scaffolds
N#CC1COCCN1C(=O)c1cnn(Cc2ccccc2)c1,test_scaffolds
CC1CN(c2ccccc2NS(=O)(=O)c2ccccc2)CC(C)O1,test_scaffolds
CCc1ocnc1C(=O)NC(C)C1(N2CCOCC2)CCCC1,test_scaffolds
CC(Sc1ncc[nH]1)C(=O)NCc1cccs1,test_scaffolds
CCn1cc(C(=O)N2CC(C(C)C)Nc3ccccc32)cn1,test_scaffolds
Cc1cnc(CNC(=O)C2CC2c2ccc(F)c(F)c2)o1,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)NCCCc2n[nH]c(=O)[nH]2)cc1,test_scaffolds
O=C(NCc1n[nH]c(=O)[nH]1)c1cc(Cl)ccc1Cl,test_scaffolds
Cc1ccc(Br)cc1C(=O)NCc1n[nH]c(=O)[nH]1,test_scaffolds
O=C(NCc1n[nH]c(=O)[nH]1)c1ccc(F)c(Br)c1,test_scaffolds
O=C(NCc1n[nH]c(=O)[nH]1)c1cccc(F)c1Cl,test_scaffolds
COc1c(C(=O)NCc2n[nH]c(=O)[nH]2)sc(C)c1Br,test_scaffolds
C#CCOc1ccc(C(=O)NCc2n[nH]c(=O)[nH]2)cc1,test_scaffolds
O=C(Cc1cc(F)ccc1F)NCc1n[nH]c(=O)[nH]1,test_scaffolds
CCNC(=O)CCCC(=O)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
COc1ccc(-c2nc(CO)sc2C)cc1OC,test_scaffolds
N#Cc1ccc(S(=O)(=O)CCn2ncc3ccccc3c2=O)cc1,test_scaffolds
Cc1noc(CCC(=O)N(Cc2ccccc2)C2CCCCC2)n1,test_scaffolds
COC(=O)C1(NC(=O)c2cn[nH]c2C)CCCC1,test_scaffolds
CN1CC(C(=O)N(Cc2ccccc2)C2CCCCC2)CC1=O,test_scaffolds
COc1ccc(-c2nc(CNc3ccc(C(N)=O)c(C)c3)no2)cc1,test_scaffolds
COC(C)C(=O)N(Cc1ccccc1)C1CCCCC1,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1ncn(Cc2ccc(Cl)cc2)n1,test_scaffolds
O=C(CCc1ccc(F)cc1)N1CCC(OC2CCOC2)CC1,test_scaffolds
Cc1nn(C)cc1C(C)NC(=O)C1CCCCC1C(=O)N1CCCC1,test_scaffolds
Cc1nc(C(=O)N2CCCN(c3ncccn3)CC2)ccc1C#N,test_scaffolds
COCc1cccc(C(=O)N2CCCN(c3ncccn3)CC2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCCN(c3ncccn3)CC2)cc1Cl,test_scaffolds
Cc1ccc(N(CCC#N)C(=O)C2COCCO2)cc1C,test_scaffolds
Cc1ccc(N(CCC#N)C(=O)CCn2cncn2)cc1C,test_scaffolds
N#Cc1ccc(C(=O)Nc2ccccc2-c2ncc[nH]2)nc1,test_scaffolds
CS(=O)(=O)NCCCNC(=O)c1ccnc2ccccc12,test_scaffolds
c1ccc(Cn2ccnc2CSc2ncc[nH]2)cc1,test_scaffolds
Cn1cnnc1CCNC(=O)c1ccc(-c2ccc(F)cc2)o1,test_scaffolds
CCN(CC(=O)NCC1(C)CCCCC1O)c1ccccc1,test_scaffolds
O=C(C1CCCN1C(=O)C1CC1c1cccc(F)c1)N1CCOCC1,test_scaffolds
CC(C)n1cnnc1CNC(=O)c1cnn(C)c1-n1cccc1,test_scaffolds
CCC(C)(CC(=O)OC)NC(=O)c1cccc2ncccc12,test_scaffolds
N#Cc1ccc(S(=O)(=O)CCSc2ncc3ccccn23)cc1,test_scaffolds
COCCCn1cnnc1SC1CCc2ccc(F)cc21,test_scaffolds
O=C(NCc1cc2ccccc2o1)N1CCC(OC2CCOC2)CC1,test_scaffolds
O=C(Nc1ccc(Cl)cc1Cl)N(CCCCO)C1CC1,test_scaffolds
Cc1cc(NC(=O)C2CCN(c3ncccn3)CC2)ccn1,test_scaffolds
COc1ccc(C(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)C(C)C)cc1,test_scaffolds
CC(C)(C)C(COc1ccccc1F)NC(=O)c1csnn1,test_scaffolds
O=C(Nc1[nH]ncc1-c1ccccc1Br)c1ccsc1,test_scaffolds
CC(C)C(C(=O)NCC(C)N1CCOCC1C)N1CCCC1=O,test_scaffolds
COc1cccc(CC(=O)NCC(C)N2CCOCC2C)c1,test_scaffolds
Cc1occc1C(=O)N(C)C1CCN(CC(F)(F)F)C1=O,test_scaffolds
CC(C)(C)n1cc(C(=O)NC2CCN(c3ccccc3F)C2=O)cn1,test_scaffolds
CCc1cc(CNC(=O)c2cccc(C(=O)OC)c2)[nH]n1,test_scaffolds
CCc1cc(CNC(=O)c2ccccc2S(=O)(=O)C(C)C)[nH]n1,test_scaffolds
CCc1cc(CNC(=O)c2c(F)cccc2Cl)[nH]n1,test_scaffolds
CCc1cc(CNC(=O)c2ccc(F)c(F)c2)[nH]n1,test_scaffolds
CCc1cc(CNC(=O)c2cccc(Cl)c2)[nH]n1,test_scaffolds
CCc1cc(CNC(=O)Cc2ccc(OC)cc2)[nH]n1,test_scaffolds
Cc1cc(C)n(CC(C)CNc2nccc3c2C(=O)OC3(C)C)n1,test_scaffolds
CC(C)COC(=O)N1CCN(c2nccc3c2C(=O)OC3(C)C)CC1,test_scaffolds
Cc1cnn(CCCNc2nccc3c2C(=O)OC3(C)C)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cc(F)ccc2F)c(OC)c1,test_scaffolds
O=C(c1cnccn1)N(Cc1ccc(F)cc1)C1CC1,test_scaffolds
CC(CNc1ncc(C(N)=O)cc1Cl)N1CCOCC1C,test_scaffolds
Cc1ccccc1C(=O)NCC(=O)NCCc1nnc2ccccn12,test_scaffolds
Cc1ccc(C(C)NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)o1,test_scaffolds
COc1ccccc1CC(=O)NC(C)c1cccc(S(N)(=O)=O)c1,test_scaffolds
CSc1nnc(CCCNC(=O)C2CC2C)n1C1CCCC1,test_scaffolds
CCC(C)NC(=O)CN1CCN(C(=O)Cc2csc(C)n2)CC1,test_scaffolds
Cc1nc(C)c(CNC(=O)NC2CC(=O)N(C3CC3)C2)s1,test_scaffolds
CCOc1cccc2cc(C(C)NC(=O)C3CC3)oc12,test_scaffolds
CCOc1cccc2cc(C(C)NC(=O)C3CCOCC3)oc12,test_scaffolds
Cc1noc(C)c1CCC(=O)NCCc1cccc(F)c1,test_scaffolds
CNc1snc(C)c1C(=O)N(C)Cc1nccn1C(F)F,test_scaffolds
Cc1nn(C)c(C)c1C(=O)N(C)Cc1nccn1C(F)F,test_scaffolds
COc1ccc(CNC(=O)NC(C)c2ccccc2C)cc1O,test_scaffolds
Cc1ccccc1C(C)NC(=O)N(CCC(N)=O)Cc1ccccc1,test_scaffolds
CCOC(C)C(=O)N(Cc1ccco1)c1ccc(C)cc1,test_scaffolds
COc1ccccc1CN(C(=O)CCc1nc(C)no1)C1CC1,test_scaffolds
CN(CCC#N)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
CCCN(CC1CC1)C(=O)NC1CCN(C(=O)OCC)CC1,test_scaffolds
NC(=O)CC1CCN(C(=O)NCCCn2ccc3ccccc32)CC1,test_scaffolds
COc1ccc(CNC(=O)NC(CO)c2ccccc2)cc1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(OC)c(O)c2)cc1,test_scaffolds
COc1ccc(OC)c(COC(=O)C2CC2C)c1,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)CSc1nnnn1C,test_scaffolds
O=C(CC1CCN(C(=O)NCc2cccs2)CC1)N1CCCC1,test_scaffolds
CCC(NC(=O)NC1CC(=O)N(C2CC2)C1)c1c(C)nn(C)c1C,test_scaffolds
CC(C)(C)C(=O)N1CCN(C(=O)NCc2cccs2)CC1,test_scaffolds
O=C(NCc1cccs1)Nc1ccc(CN2CCCC2=O)cc1,test_scaffolds
O=C(CCC1CCCC1)N1CCN(C(=O)NCc2cccs2)CC1,test_scaffolds
CN(C)C(=O)N1CCN(C(=O)NCc2cccs2)CC1,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)CSc2nncs2)CC1,test_scaffolds
CCOC(=O)c1cccnc1SCc1cnc(C)s1,test_scaffolds
CC1CCCN(C(=O)C(C)Oc2ccc(F)c(F)c2)C1,test_scaffolds
CC1CCN(C(=O)C(C)Oc2ccc(F)c(F)c2)CC1,test_scaffolds
O=C(NCc1ccco1)Nc1ccc(CN2CCCC2=O)cc1,test_scaffolds
CC(C)N(C)C(=O)c1ccc(SCc2cccnc2)cc1,test_scaffolds
CC(NC(=O)COc1ccc(C#N)cc1Cl)c1cccs1,test_scaffolds
CC(C(=O)Nc1ccc(OCC(N)=O)cc1)c1cc2ccccc2o1,test_scaffolds
Cn1ncc2c1CCCC2NC(=O)c1ccc(Oc2ccccc2)o1,test_scaffolds
NC(=O)Cc1ccc(NC(=O)c2ccc(Oc3ccccc3)o2)cc1,test_scaffolds
Cc1ccsc1CNC(=O)CCOc1ccc(C(N)=O)cc1,test_scaffolds
Cc1nn(C)c2[nH]nc(NC(=O)c3ccc(Oc4ccccc4)o3)c12,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)N1CCOc2ncccc21,test_scaffolds
Cc1csc(-c2cccc(OCc3nc(C)no3)c2)n1,test_scaffolds
O=S(=O)(CC1CCCCO1)c1nccn1-c1ccccc1,test_scaffolds
O=C(NCCCCOc1ccc(F)cc1)Nn1cnc2ccccc21,test_scaffolds
Cc1ccc2c(c1)OC(C)CN2Cc1noc(C)n1,test_scaffolds
O=C(CC1OCCc2ccccc21)Nc1cc(F)ccc1O,test_scaffolds
O=C(CCCNC(=O)C1CC1)Nc1cc(F)ccc1O,test_scaffolds
Cc1cccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c1O,test_scaffolds
CNS(=O)(=O)c1csc(-c2nc(-c3ccncc3)no2)c1,test_scaffolds
COc1cccc(C#CCOC(=O)c2csc(C)n2)c1,test_scaffolds
O=c1cc(CSc2nnc(-c3cc4ccccc4o3)o2)occ1O,test_scaffolds
CCC(CNc1nccn(C)c1=O)Oc1ccccc1Cl,test_scaffolds
O=C(CNc1ccc(C(=O)NC2CC2)cc1)Nc1ccc(Cl)cn1,test_scaffolds
Cc1cc(C)n2cc(CN(CCC#N)Cc3ccco3)nc2n1,test_scaffolds
CCOc1ccccc1OC(=O)Cc1noc2ccccc12,test_scaffolds
CC(=O)Nc1ccc(OC(=O)Cc2noc3ccccc23)cc1,test_scaffolds
Cc1ccc(OCCNC(=O)c2cc(Br)c[nH]2)cc1,test_scaffolds
COCCCn1ccc(Nc2ncccc2C#N)n1,test_scaffolds
O=C(c1cccc(O)c1)N1CCN(CC(O)c2cccc(F)c2)CC1,test_scaffolds
Cc1cnc(CN(CCN2CCOCC2)c2ccccc2)cn1,test_scaffolds
Cc1cc(NC(=O)NCCCc2nc3ccccc3n2C)on1,test_scaffolds
Cc1cc(-n2c(C)cc(C(=O)NCc3n[nH]c(=O)[nH]3)c2C)no1,test_scaffolds
O=C(NCc1ccc(C(F)(F)F)cc1)NC(CO)c1ccccc1,test_scaffolds
CN(C)C(=O)C1CCCN1c1cc(C#N)nc2ccccc12,test_scaffolds
Cc1cc(C)nc(NCc2ccc(-n3cccn3)cc2)n1,test_scaffolds
NS(=O)(=O)c1cnc(N(Cc2ccc(F)cc2F)C2CC2)s1,test_scaffolds
Cc1cc(NCC(=O)N(C)Cc2ccco2)c(C(N)=O)cc1F,test_scaffolds
Cc1cc(NCC(=O)N(C)Cc2ccco2)ccc1C(=O)N(C)C,test_scaffolds
N#Cc1ccc(F)c(CNc2cccc(Cn3cnnc3)c2)c1,test_scaffolds
CCCCc1nnc(SCc2csc(-c3ncccn3)n2)n1N,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)CNc2ccc(-n3cncn3)cc2)c1C,test_scaffolds
CCCCc1nnc(SCc2nc(C(C)(C)C)no2)n1N,test_scaffolds
Cc1cccc(CNC(=O)N(CCC(N)=O)Cc2ccccc2)c1,test_scaffolds
N#Cc1cccc(CNC(=O)N(CCC(N)=O)Cc2ccccc2)c1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1ccc(F)cc1OC(F)F,test_scaffolds
CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(N)=O)c[nH]1,test_scaffolds
O=C(Nc1ccc2nc[nH]c(=O)c2c1)c1ccc(F)cc1OC(F)F,test_scaffolds
Cc1cc(C)c(C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)o1,test_scaffolds
NC(=O)c1c[nH]c(C(=O)N(Cc2c(F)cccc2F)C2CCCC2)c1,test_scaffolds
Cn1cnnc1CCNC(=O)c1cc(Cl)ccc1OC1CCCC1,test_scaffolds
CCCc1cc(NC(=O)c2sc(C(C)OC)nc2C)n[nH]1,test_scaffolds
Cc1ccccc1C(C(C)C)N(C)C(=O)c1cc(C(N)=O)c[nH]1,test_scaffolds
CC(C)C(c1ccccc1Cl)N(C)C(=O)c1cc(C(N)=O)c[nH]1,test_scaffolds
Cc1ccccc1CC(=O)N(C)Cc1ccc(S(C)=O)cc1,test_scaffolds
Cc1ccoc1C(=O)N1CCC(N(C)C(=O)OC(C)(C)C)C1,test_scaffolds
CCc1ccc(C(=O)N2CCC(N(C)C(=O)OC(C)(C)C)C2)o1,test_scaffolds
N#Cc1ccc(Cn2cnc(NC(=O)c3cnccn3)n2)cc1,test_scaffolds
O=C(NCC(CO)Cc1ccccn1)C1CCCc2ccccc21,test_scaffolds
CCc1cnc(C(C)NC(=O)Cc2ccccc2OC)s1,test_scaffolds
O=C(c1cccc2ncccc12)N1CCN(CC2CCOC2)CC1,test_scaffolds
CCOCC(=O)N1CCN(Cc2cccc(O)c2)CC1,test_scaffolds
O=C(Nc1ccc(-n2cnc3ccccc32)cc1)c1ncncc1Cl,test_scaffolds
O=C(NCCCSc1ccc(F)cc1)c1ncncc1Cl,test_scaffolds
CCCOc1ccc(Cl)cc1C(=O)NCc1n[nH]c(=O)[nH]1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(C)c(F)c2)cc1O,test_scaffolds
CCn1c(C)cc(-c2csc(Cn3ccc(=O)[nH]c3=O)n2)c1C,test_scaffolds
N#CCc1ccc(NC(=O)CCOc2ccccc2C(N)=O)cc1,test_scaffolds
Cc1ccn2cc(-c3ccc(NC(=O)Cn4nccn4)cc3)nc2c1,test_scaffolds
Cc1c(C(=O)NCCCC(N)=O)sc2nc(C(F)(F)F)ccc12,test_scaffolds
CCc1oc(C(=O)OC)cc1Cn1ccnc1-c1ccccn1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)NCCCC(N)=O,test_scaffolds
O=C(COc1ccc2ccccc2c1)Nc1ccc2nn[nH]c2c1,test_scaffolds
O=C1Nc2ccccc2S(=O)(=O)N1Cc1ccc(F)c(F)c1,test_scaffolds
CCc1c[nH]nc1NC(=O)c1nccc2ccccc12,test_scaffolds
CC(=O)Nc1cccc(OCCNc2ccc(C#N)nc2)c1,test_scaffolds
N#Cc1nccnc1N1CCC(=Cc2ccccc2)CC1,test_scaffolds
Cn1ccnc(NC(COc2ccccc2F)c2ccccc2)c1=O,test_scaffolds
CCOC(=O)c1sc(CNc2ncnc3ccsc23)nc1C,test_scaffolds
CC(C)C(CO)Nc1ccc2cc(Br)c(F)cc2n1,test_scaffolds
N#Cc1c(F)cccc1N1CCC(OCC2CCCCO2)CC1,test_scaffolds
CSc1nc(C2CC2)nc(C)c1C(=O)NCc1ncc(C)o1,test_scaffolds
CC(C)CCC(=O)NCC(=O)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
COC(C)c1nc(CN(C)C(=O)c2ccc(F)c(C)c2)cs1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC1CCOCC1,test_scaffolds
Cc1nc(C(=O)NC2CCOCC2)nn1-c1ccc(F)cc1,test_scaffolds
Cc1nc2ncnn2c(Nc2cccc(N3CCNC3=O)c2)c1C,test_scaffolds
O=C(Nc1ccc2nn[nH]c2c1)c1csc(-c2ccc(F)cc2)n1,test_scaffolds
Cc1cc(NC(=O)c2ccn(C)c(=O)c2)ncc1Br,test_scaffolds
COCCNC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
O=C(CCc1ccccc1O)NCCNC(=O)c1cccnc1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3nc(C4CC4)oc3c2)c2c(C)noc2n1,test_scaffolds
Cc1nsc2ncc(C(=O)N3c4ccccc4SCC3C)cc12,test_scaffolds
O=C(CN1CCCCC1=O)Nc1ccc2nc(C3CC3)oc2c1,test_scaffolds
O=C(CCC1CCCO1)Nc1ccc2nc(C3CC3)oc2c1,test_scaffolds
Cc1noc(CCC(=O)NC(c2ccccc2)C2CCCCC2)n1,test_scaffolds
CC(C)(C)OC(=O)N1CCCCC1c1cc(N)[nH]n1,test_scaffolds
COCCOc1cc(C)ccc1NC(=O)c1ccnc2ccccc12,test_scaffolds
COCCOc1cc(C)ccc1NC(=O)c1cccc2ncccc12,test_scaffolds
COCC(C)(NC(=O)c1ccc[nH]1)c1ccccc1,test_scaffolds
O=C(Nc1nnc(C(F)F)s1)c1c(O)cc(Cl)cc1Cl,test_scaffolds
CN(Cc1cnccn1)C(=O)c1c(O)cc(Cl)cc1Cl,test_scaffolds
CCCCCNC(=O)N1CCC(CC(=O)N2CCCC2)CC1,test_scaffolds
CC(C)(CNC(=O)NCC1(c2ccccc2)CCCC1)C(N)=O,test_scaffolds
CCC1CCC(NC(=O)c2cc(C3CC3)nc3c2c(=O)[nH]n3C)CC1,test_scaffolds
O=C(CN(CC(F)F)C1CC1)Nc1nncs1,test_scaffolds
O=C(CN1CCc2ccc(Br)cc21)NCc1ccccn1,test_scaffolds
Cc1ccccc1C(O)CNC(=O)NCCc1cccc(C(N)=O)c1,test_scaffolds
Cc1ccccc1C(O)CNC(=O)C1(c2ccccc2)CC1,test_scaffolds
O=S(=O)(c1cccc(Cl)c1F)N(Cc1ccncc1)C1CC1,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1ccc(OC(C)C)cc1F,test_scaffolds
CCc1cc(CNC(=O)Nc2ccc3c(c2)CCCN3C(C)=O)[nH]n1,test_scaffolds
COCC1CCN(C(=O)Nc2cc(F)cc(N3CCCC3)c2)CC1,test_scaffolds
Cc1cc(SC(C)(C)C)ccc1NC(=O)NC(C)Cn1cncn1,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1ccc(SC(C)(C)C)cc1,test_scaffolds
COc1ccc(NC(=O)NC(C)Cn2cncn2)c(C)c1,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1cccc(SC(F)F)c1,test_scaffolds
Cc1cccc(OC(F)F)c1NC(=O)NC(C)Cn1cncn1,test_scaffolds
CCSc1ccc(Cl)cc1NC(=O)NC(C)Cn1cncn1,test_scaffolds
CCN(C)c1ccccc1NC(=O)Nc1cnn(CCOC)c1,test_scaffolds
COc1ccc(NC(=O)NC(C)C2CCCO2)cc1Br,test_scaffolds
CCOc1ncc(C(=O)C(C#N)c2nc(C)cc(C)n2)cc1Cl,test_scaffolds
CC(=O)N1CCc2cc(NC(C)c3nc4ccccc4c(=O)[nH]3)ccc21,test_scaffolds
Cc1nnc(C(C)NCC2(c3ccc(F)cc3)CCCCC2)o1,test_scaffolds
Cc1nnc(C(C)Nc2cccc(-c3sccc3C)c2)o1,test_scaffolds
NC(=O)CCN(Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1,test_scaffolds
Cc1nnc(C(C)Nc2cccc(Oc3ccc(C#N)cc3)c2)o1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)Cc3csc(C)n3)cc2F)n1,test_scaffolds
C=CCNC(=O)c1ccc(NCC(C)N2CCOCC2C)nc1,test_scaffolds
CC(C)(C)OC(=O)n1ccc2c(Cl)ccnc21,test_scaffolds
Cc1cc(NC(=O)CCOc2nc(Cc3ccc(F)cc3)no2)no1,test_scaffolds
CC(C)(Oc1cccc(Cl)c1)C(=O)NCC(=O)Nc1cccnc1,test_scaffolds
CN(C)S(=O)(=O)c1cccc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
Cc1cnn(CCC(=O)NCCNC(=O)c2c(F)cccc2F)c1,test_scaffolds
Cc1csc(C2(NC(=O)COCC(F)(F)F)CCCC2)n1,test_scaffolds
NC(=O)CC1CCN(C(=O)NCC2CCCO2)CC1,test_scaffolds
Cc1csc(C2(NC(=O)CCNC(=O)C(C)(C)C)CCCC2)n1,test_scaffolds
O=C(c1ccncc1)N1CCN(C(c2ccccc2)C(F)(F)F)CC1,test_scaffolds
CN(Cc1ccco1)C(=O)c1ccsc1NC(=O)c1cccs1,test_scaffolds
CCC(=O)Nc1ccc(Cl)c(NC(=O)NCC2CCCO2)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(=O)C2(CCCC2)C1,test_scaffolds
Cc1ncc(CN(C)C(=O)c2cccc(Oc3ccncc3)c2)s1,test_scaffolds
CCN(C(=O)Cn1cccn1)C(c1ccc(C)cc1)c1cccnc1,test_scaffolds
COC(=O)n1c(C)c(Br)c2cccnc21,test_scaffolds
O=C(CCn1cncn1)NCc1cccc(OC2CCCCC2)c1,test_scaffolds
CS(=O)(=O)N1CCC(NC(=O)C2CC2c2ccccc2F)CC1,test_scaffolds
CC(C)N1CCCC2(CCCCN2C(=O)OC(C)(C)C)C1=O,test_scaffolds
Cc1nc2ccc(NC(=O)C(C)NC(=O)Nc3ccccc3)cc2o1,test_scaffolds
COc1cccc(CC(C)NC(=O)NCC(C)(C)N2CCOCC2)c1,test_scaffolds
COc1ccc(CNC(=O)NC(C)c2csc(C3CC3)n2)cn1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC2(CCCCNC2=O)C1,test_scaffolds
COc1cccc(CC(C)NC(=O)NCc2ccnc(C)n2)c1,test_scaffolds
O=C(Nc1cn[nH]c1)c1ccc(SCc2cccnc2)cc1,test_scaffolds
Cn1cc(CNC(=O)NCC=Cc2ccccc2)cn1,test_scaffolds
CC1CN(C(=O)NC(C)c2csc(C3CC3)n2)CCO1,test_scaffolds
COCc1cccc(OC(=O)c2ccnc(F)c2)c1,test_scaffolds
COCc1cccc(OC(=O)c2ccc(F)c(NC(C)=O)c2)c1,test_scaffolds
COCc1cccc(OC(=O)c2ccc(C(N)=O)cc2)c1,test_scaffolds
CC(=O)Nc1nc(CSc2nccn2Cc2ccccn2)cs1,test_scaffolds
Cc1ccc(NC(=O)CSc2nccn2Cc2ccccn2)cc1,test_scaffolds
N#Cc1cccc(NC(=O)CSc2nccn2Cc2ccccn2)c1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)OCc2ccccc2Cl)o1,test_scaffolds
COC(=O)C1(NC(=O)CCCc2ccccn2)CCCC1,test_scaffolds
CC1CCN(C(=O)C(C)n2cncn2)c2cc(Cl)ccc2S1,test_scaffolds
CC1CCN(C(=O)c2ccccc2NC(=O)C(C)n2cncn2)CC1,test_scaffolds
CC1CCCCC1OCC(=O)N1CCC(OC2CCCC2)CC1,test_scaffolds
CCCCNC(=O)N1CCC(CC(=O)N2CCCC2)CC1,test_scaffolds
CC1CCCCC1OCC(=O)Nc1ccc2c(c1)CCCC(=O)N2,test_scaffolds
CC(C)(NC(=O)CCCc1ccccn1)C(=O)Nc1ccccc1,test_scaffolds
O=C(NCc1ccccn1)Nc1ccc(CN2CCCC2=O)cc1,test_scaffolds
CC(=O)Nc1ccc(NCc2c[nH]nc2-c2cccs2)cc1,test_scaffolds
Cc1ccc(CNC(=O)c2ccccc2N2CCOCC2)n1C,test_scaffolds
Cc1ccc(CNC(=O)C2CCCN2C(=O)OC(C)(C)C)n1C,test_scaffolds
CC(Oc1ccc(F)cc1Cl)C(=O)N1CCC2(CC1)OCCO2,test_scaffolds
COC(=O)Nc1ccccc1C(=O)N(C)CCCc1ccccc1,test_scaffolds
COCc1ccccc1NC(=O)C(C)NS(=O)(=O)c1ccccc1,test_scaffolds
Cc1nc2ccc(NC(=O)C3CCOCC3)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc2o1,test_scaffolds
COC(=O)Nc1ccccc1C(=O)NCc1ccoc1C,test_scaffolds
COc1ccccc1NCC(=O)NCc1cnn(C)c1,test_scaffolds
COc1cccc(SCC(=O)N2CCCC(N3CCNC3=O)C2)c1,test_scaffolds
CC(C)c1nc(CC(=O)N2CCOC(C)(C)C2)cs1,test_scaffolds
Cn1cc(S(=O)(=O)N2CCC(OCCCc3ccccc3)C2)cn1,test_scaffolds
CC(NC(=O)c1ccc(Cl)cc1)C(=O)N(C)C(C)c1ccncc1,test_scaffolds
CCCCC1C(=O)NCCN1C(=O)Nc1cccs1,test_scaffolds
COc1ccccc1NCC(=O)N1CCC(OC2CCCC2)CC1,test_scaffolds
CCN(Cc1ccoc1)C(=O)c1ccccc1NC(=O)OC,test_scaffolds
COCCOCC(=O)N1CCC(c2nc(C)cs2)CC1,test_scaffolds
CCC1CCCCN1C(=O)C(C)Nc1ccc(OC)nc1,test_scaffolds
COc1cc(NCc2c[nH]nc2-c2cccs2)cc(OC)c1,test_scaffolds
COc1ccccc1NCC(=O)NC(c1ccccc1)c1cccnc1,test_scaffolds
NS(=O)(=O)c1cnc(NCc2ccc(Cn3ccnc3)cc2)s1,test_scaffolds
Cc1ccnc(NC(=O)CN(C)c2cn[nH]c(=O)c2Cl)c1,test_scaffolds
Cn1cc(NC(=O)CCSc2ccnc3cc(Cl)ccc23)cn1,test_scaffolds
O=S(=O)(Cc1ccon1)N1CC2(CCCC2)c2ccccc21,test_scaffolds
CS(=O)(=O)c1ccc(CNC(=O)c2ccc[nH]2)cc1,test_scaffolds
Cc1cc(NC2CCN(c3sccc3C#N)C2=O)ccc1C(N)=O,test_scaffolds
CCOc1ncccc1NC(=O)N(C)CC(O)CN1CCOCC1,test_scaffolds
Cc1cc(C(=O)NC(C(=O)Nc2cc[nH]n2)c2ccccc2)nn1C,test_scaffolds
Cc1ccc(CC(=O)NC(C(=O)Nc2cc[nH]n2)c2ccccc2)cn1,test_scaffolds
Cc1ccc(C(NC(=O)N(CCO)C2CC2)C2CC2)cc1,test_scaffolds
COc1ccc2[nH]cc(CC(=O)NCc3nnc(C)n3C)c2c1,test_scaffolds
Cc1nnc(CNC(=O)c2ccc3c(c2)Cc2ccccc2-3)n1C,test_scaffolds
COCCC(=O)N1CC(CCN2CCCC2=O)c2ccccc21,test_scaffolds
Cn1cc(Br)cc(NC(=O)C2CC=CCC2)c1=O,test_scaffolds
Cc1nc(C(C)NC(=O)c2ccccc2NC(=O)C(C)(C)C)cs1,test_scaffolds
CC(C)(NC(=O)CCCn1cncn1)C(=O)Nc1ccccc1,test_scaffolds
CC1CCCCC1OCC(=O)NCc1nc(-c2cccs2)n[nH]1,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)NCC1(c2ccccc2)CCC1,test_scaffolds
CN(CCn1cccn1)C(=O)c1ccccc1NC(=O)C(C)(C)C,test_scaffolds
COCCN(CC(=O)N(C)C)C(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
COCCN(CC(=O)N(C)C)C(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
CC(Cc1ccsc1)N(C)C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
CCOC1CC(N(C)C(=O)c2cnc[nH]2)C1(CC)CC,test_scaffolds
O=C(NCc1ccc(OCC(F)(F)F)nc1)C1CCCC1,test_scaffolds
CC1(CCc2ccccc2)CCN(C(=O)CCn2cncn2)C1,test_scaffolds
Cc1nc2ccc(N(C)C(=O)c3ccc(-n4ccnc4)nc3)cc2s1,test_scaffolds
COc1ccc2[nH]cc(CCNC(=O)CCN3CCCC3=O)c2c1,test_scaffolds
CCOCCNC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
COCC1CCCN(C(=O)C(C)Oc2cccc(Cl)c2)C1,test_scaffolds
CC(C)CCCNC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
CC(Cc1nc2ccccc2s1)Sc1n[nH]c(N)n1,test_scaffolds
COC(=O)CCN(CC(C)C)C(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
CCOc1ccc(Cn2nc(-c3ccc(F)cc3)ccc2=O)nc1,test_scaffolds
COC(=O)CCN(CC(C)C)C(=O)c1cccc2ncccc12,test_scaffolds
CSc1ccc(NCc2cccc(C(=O)N3CCCCC3)c2)nn1,test_scaffolds
CC(C)Sc1ccc(NCCNC(=O)c2ccccc2F)nn1,test_scaffolds
COc1c(NC(=O)Nc2ccccc2C(F)(F)F)c(C)nn1C,test_scaffolds
COCC(C)NC(=O)N1CC(OCc2cccc3ccccc23)C1,test_scaffolds
O=C(OCCNc1ncnc2ccccc12)c1ccccn1,test_scaffolds
CCC1(CNC(=O)NC(C)c2nccs2)CCC1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)OCC(F)(F)F,test_scaffolds
O=C(NCc1ccc(COc2ccccc2)cc1)c1ccc[nH]1,test_scaffolds
CSc1c[nH]nc1NC(=O)CCc1c[nH]c2ccccc12,test_scaffolds
NC(=O)CCCNC(=O)c1occc1-c1ccccc1,test_scaffolds
Cc1cccc2nc(COc3ccc(-n4cncn4)cc3)cn12,test_scaffolds
Cc1cc(NCc2noc(-c3ccsc3)n2)ccc1C(N)=O,test_scaffolds
CNC(=O)c1cnc(C=Cc2cnc(-c3ccccn3)s2)s1,test_scaffolds
c1ccc(CCc2nc(Cn3cncn3)cs2)cc1,test_scaffolds
CCc1ccccc1NC(=O)CNC(=O)c1ccc(-n2cccc2)nc1,test_scaffolds
CSc1nsc(NC(=O)c2ccc(-n3ccnc3)cc2)n1,test_scaffolds
COc1ccc(Cl)cc1C(=O)Nc1nc(C)nn1-c1ccccc1,test_scaffolds
CCCN(CC1CC1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,test_scaffolds
O=C(NCCc1nnc2n1CCCCC2)NCCC1CC2CCC1C2,test_scaffolds
Cc1ccc(C)c(NC(=O)N2CCN(c3ncccc3C#N)CC2)c1,test_scaffolds
CS(=O)(=O)NCc1ccc(-c2nc(-c3cccs3)no2)o1,test_scaffolds
N#Cc1c(NC(=O)C2CCOCC2)sc2c1-c1ccccc1CC2,test_scaffolds
Cc1ccccc1NC(=O)N1CCN(c2ncccc2C#N)CC1,test_scaffolds
COC(=O)CC(NC(=O)c1nccn1C)C1CC1,test_scaffolds
O=C(CCc1ccsc1)N(Cc1cccnc1)c1ccc(F)cc1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)N(CC(N)=O)C(C)C,test_scaffolds
CSc1nsc(NC(=O)NC2CCCCCC2)n1,test_scaffolds
Cn1ccc(C(=O)N(Cc2cccnc2)c2ccc(F)cc2)cc1=O,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C,test_scaffolds
O=C(CCC1CCCO1)N(Cc1cccnc1)c1ccc(F)cc1,test_scaffolds
N#CC1(OC(=O)CCn2nnc3ccccc3c2=O)CCC1,test_scaffolds
CC(=O)NC(C)C(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
COCCC(C)NS(=O)(=O)c1cccc2ccc(C)nc12,test_scaffolds
Cc1nc2ccc(NC(=O)CCCNC(=O)OC(C)(C)C)cc2o1,test_scaffolds
O=S(=O)(NCCc1csc(-c2ccccc2)n1)c1c[nH]cn1,test_scaffolds
N#Cc1cn(C2CC2)c(=O)n(CC#Cc2ccc(Cl)cc2)c1=O,test_scaffolds
CS(=O)c1nncn1CC#Cc1ccc(C(F)(F)F)cc1,test_scaffolds
CCc1c(C(=O)Cn2cc(Cl)c(=O)[nH]c2=O)[nH]c(C)c1C(C)=O,test_scaffolds
CCN(C(C)c1ccncc1)S(=O)(=O)Cc1ccccc1F,test_scaffolds
CCCS(=O)(=O)NCCc1nc(-c2ccccc2)c(C)s1,test_scaffolds
Cc1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1C,test_scaffolds
CCC(=O)NC1CCCc2ccc(C(=O)NCc3ccccc3)cc21,test_scaffolds
CNc1nc(CNC(=O)Nc2c(C)noc2C)cs1,test_scaffolds
CNc1nc(CNC(=O)Nc2cc(F)cc(N3CCCC3)c2)cs1,test_scaffolds
O=C(NC1CCC(O)CC1)N(CCCO)C1CCCc2ccccc21,test_scaffolds
CNc1nc(CNC(=O)Nc2cc(-c3ccccc3)on2)cs1,test_scaffolds
CCC(NC(=O)NC(CO)c1ccccc1)c1ccc(Cl)cc1,test_scaffolds
c1ccc(OCC2CCN(c3ncnc4[nH]cnc34)CC2)nc1,test_scaffolds
CCC(NC(=O)NCc1ccc(OC)c(O)c1)c1ccc(Cl)cc1,test_scaffolds
CC1CN(C(=O)Nc2ccc(OC(F)F)c3ncccc23)CCO1,test_scaffolds
Cc1csc(Sc2ncnc3c2CCCC3)n1,test_scaffolds
CC(C1CC1)N(C)C(=O)NC1CCN(S(C)(=O)=O)CC1,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)c1ccc2ncccc2c1,test_scaffolds
N#Cc1ccsc1C(=O)Oc1ccc2cn[nH]c2c1,test_scaffolds
Cc1ccc(C(=O)OCc2cc3c(Cl)cccc3[nH]2)c(=O)[nH]1,test_scaffolds
Cc1nn(CC(=O)N2CCc3ccccc32)c(N)c1C#N,test_scaffolds
COC(=O)c1ccc2c(Br)c[nH]c2n1,test_scaffolds
CCOC(=O)c1cnc2[nH]cc(Br)c2c1,test_scaffolds
COC(=O)c1cc2ccn(C(=O)OC(C)(C)C)c2cn1,test_scaffolds
COC(=O)c1cnc2c(c1)CCN2C(=O)OC(C)(C)C,test_scaffolds
COc1coc(CN2CCN(C(=O)c3ccccc3)CC2)cc1=O,test_scaffolds
Cc1cc(=O)[nH]c(CNC(c2cccs2)C(C)(C)C)n1,test_scaffolds
CN(C(=O)c1nn(-c2ccccc2)c2c1CCCCC2)c1ccncn1,test_scaffolds
CC(=O)Nc1ccc(F)c(NCc2noc(-c3ccsc3)n2)c1,test_scaffolds
c1ncn(-c2ccc(NCc3noc(-c4ccsc4)n3)cc2)n1,test_scaffolds
CNC(=O)c1ccc(OC)c(NCc2noc(-c3ccsc3)n2)c1,test_scaffolds
COc1ccc(NC(C)=O)c(NCc2noc(-c3ccsc3)n2)c1,test_scaffolds
Cc1ccc(-c2n[nH]cc2CNc2ccc3c(c2)CCC3)o1,test_scaffolds
Cc1c(-c2ccc(OCC(F)(F)F)nc2)[nH]n(C)c1=O,test_scaffolds
O=C(C1CCCO1)N1CCCCCC1CC(O)c1cccs1,test_scaffolds
Cc1nc(COc2ccccc2C(=O)N(C)CC(=O)N(C)C)no1,test_scaffolds
COCCCNC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
CCCN(CCO)C(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COc1ccccc1CNC(=O)C(CC(C)C)N1CCCCC1=O,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1nccc(CNC(=O)NCCc2ccc(F)cc2C)n1,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1c(Cl)cc(C)c2ncccc12,test_scaffolds
CC(C)CC(C(=O)NCc1ccc(C#N)cc1F)N1CCCCC1=O,test_scaffolds
COc1ccc(CNC(=O)NCCc2cn3ccccc3n2)cc1O,test_scaffolds
COc1cc(OC)c(NC(=O)C2(C#N)CCCCC2)cc1F,test_scaffolds
O=C(NCC1CC12CCc1ccccc12)c1c[nH]c(=O)cn1,test_scaffolds
CCC1CCN(C(=O)c2ccc3c(c2)NC(=O)CS3)C1,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)N(C)c3ccc(F)cc3)c(C)n2n1,test_scaffolds
O=C(Nc1cccc(NCc2ccc(-n3cccn3)cc2)c1)C1CC1,test_scaffolds
CC(C)(C)n1cc(CNc2cccc(NC(=O)C3CC3)c2)cn1,test_scaffolds
CN1CCN(C(=O)CCC2CCCC2)C(C)(C)C1=O,test_scaffolds
COCCn1cc(NC(=O)Nc2ccc(C(N)=O)cc2)cn1,test_scaffolds
O=C(NCC(=O)N1CCCC1)NCC1(c2ccc(F)cc2)CC1,test_scaffolds
Cc1ccccc1-c1noc(SCc2c(C)noc2C)n1,test_scaffolds
O=C(NCC(=O)N1CCCCC1)NCC(=O)N1CCCC1,test_scaffolds
O=C(CNC(=O)N1CCCCCC1c1ccncc1)N1CCCC1,test_scaffolds
CC(C)CCNC(=O)N1CCC(CC(=O)N2CCCC2)CC1,test_scaffolds
CC(C)CCNC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
CCOc1ccc(CCC2CCN(C(=O)C3CCC(=O)O3)CC2)cc1,test_scaffolds
COc1c(NC(=O)Nc2cc(Cl)ccc2Cl)c(C)nn1C,test_scaffolds
COc1c(NC(=O)Nc2ccc(F)cc2C#N)c(C)nn1C,test_scaffolds
CCN(CC)S(=O)(=O)c1c(C)nn(Cc2nc(C)cs2)c1C,test_scaffolds
O=S1(=O)CCCN1CCCc1ccc(Cl)cc1,test_scaffolds
CC(C)CN(C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)C1CC1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1[nH]nc(C2CC2)c1Cl,test_scaffolds
CCC(=O)Nc1cccc(NCc2c[nH]nc2-c2cccs2)c1,test_scaffolds
CC(C)(C)c1nc(CN2CCOc3ccc(F)cc32)no1,test_scaffolds
N#Cc1ccccc1CN1CCOc2ccc(F)cc21,test_scaffolds
c1cc2c(c(NCc3cn4cccnc4n3)c1)CCCC2,test_scaffolds
O=C(NC1CC1)c1ccccc1NCc1cn2cccnc2n1,test_scaffolds
CC(=O)c1cccc(NC(=O)N(Cc2ccccc2F)C2CC2)c1,test_scaffolds
COc1ncccc1CN1CCCc2cc(F)ccc21,test_scaffolds
CCC(CC)N(C)C(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
Cc1c(COC(=O)c2cc(C(N)=O)cn2C)oc2ccccc12,test_scaffolds
CCCOC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CCC,test_scaffolds
FC(F)(F)CSc1nnc(NCc2ccco2)s1,test_scaffolds
CC(=O)N(c1nnc(SCC(F)(F)F)s1)C1CC1,test_scaffolds
C=CCNC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Nc2c(F)cccc2F)CC1,test_scaffolds
COc1ccc(NC(=O)N(C)C2CCCC(C)C2)cc1OC,test_scaffolds
COc1ccc(NC(=O)N(Cc2ccccc2)C2CC2)cc1OC,test_scaffolds
COc1cc(NCc2c[nH]nc2-c2cccs2)ccc1NC(C)=O,test_scaffolds
Cc1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1F,test_scaffolds
Cc1ccc(CN(C(=O)NC(C)c2ncc(C)s2)C(C)C)o1,test_scaffolds
C=CCOC(=O)c1ccccc1OCc1noc(C)n1,test_scaffolds
O=C(OCCN1CCOC1=O)C1CC2CCC1C2,test_scaffolds
CCOC(=O)COC(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)OCC(N)=O,test_scaffolds
O=C(OCc1ccccc1Cl)C1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CCc1cccc(CC)c1NC(=O)N(CCO)C1CC1,test_scaffolds
CCc1nnc(NC(=O)NCCNC(=O)c2cccnc2)s1,test_scaffolds
CCc1nnc(NC(=O)N(Cc2cccs2)C2CC2)s1,test_scaffolds
Cc1ccc(F)c(NC(=O)N2CCN(c3ncccc3C#N)CC2)c1,test_scaffolds
Cc1nnc(SCc2cn3c(C)cccc3n2)n1Cc1ccccc1,test_scaffolds
Cc1cccc2nc(CSc3nnc(C4CCCCC4)o3)cn12,test_scaffolds
Cc1cccc2nc(CSc3nnc(NC4CC4)s3)cn12,test_scaffolds
Cc1cccc2nc(CSc3ncccc3Cl)cn12,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)NC(C1CC1)C1CC1,test_scaffolds
C=CCn1c(N)nnc1SCc1nnnn1-c1ccccc1,test_scaffolds
CCC1CN(C(=O)NC(C2CC2)C2CC2)CCO1,test_scaffolds
Cc1ccc(CN(C)C(=O)Cn2c(CO)nc3ccccc32)o1,test_scaffolds
CC1(C)CN(C(=O)NC(C2CC2)C2CC2)CCO1,test_scaffolds
Cc1cccc(C)c1NC(=O)N(Cc1ccccc1F)C1CC1,test_scaffolds
CN(Cc1nnc2ccccn12)c1nc2c(c(=O)[nH]c(=O)n2C)n1C,test_scaffolds
CSc1ccc(N2CCN(C(=O)Cc3c(C)noc3C)CC2)nn1,test_scaffolds
CCn1c(CNc2nccc3c2C(=O)OC3(C)C)nc2ccccc21,test_scaffolds
N#Cc1ccc(N2CCCC2COc2ccccc2)nc1,test_scaffolds
COc1ccc2[nH]cc(CCNc3ccc(C#N)cn3)c2c1,test_scaffolds
CC(C)Cc1noc(COc2ccc(NC(=O)C3CC3)cc2)n1,test_scaffolds
CC(C)Cc1noc(Cn2cc(Br)cn2)n1,test_scaffolds
Cc1ccn(Cc2nc(-c3ccsc3)no2)c(=O)c1,test_scaffolds
COc1cccc(CN(C)C(=O)C2COc3ccccc32)c1,test_scaffolds
CC(C)N(Cc1ccc(C#N)cc1)C(=O)COCC1CCCO1,test_scaffolds
CNC(=O)CN(C)c1nc(-c2ccccc2C(F)(F)F)cs1,test_scaffolds
OCc1nnc(N2CCCC(c3nc4ccccc4o3)C2)s1,test_scaffolds
CCOC1CCN(c2ccc3cccc(Br)c3n2)CC1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CC(C)c2ccncc2)c1,test_scaffolds
Cc1csc(NC(=O)CC(C)c2ccncc2)n1,test_scaffolds
Cc1ccc(NC(=O)C2COc3ccccc32)cc1-n1nnnc1C,test_scaffolds
C=CCN(Cc1ccc(C#N)cc1)C(=O)C1COc2ccccc21,test_scaffolds
Cc1nc2c(s1)C(N(C)C(=O)COCC1CCCO1)CCC2,test_scaffolds
Cc1nc2c(s1)C(N(C)C(=O)C1COc3ccccc31)CCC2,test_scaffolds
CC1CN(CCCNC(=O)N2CCCCCC2)CC(C)O1,test_scaffolds
CN(C(=O)C1COCCO1)c1cc(Cl)cc(Cl)c1,test_scaffolds
CC(C(=O)NCC1(C(=O)N(C)C)CCCC1)n1cccn1,test_scaffolds
C#CCN(C(=O)Cc1ccc(OC)c(OC)c1)C1CCCC1,test_scaffolds
Cc1ccc(CC2CCCN2C(=O)Cn2cccn2)cc1,test_scaffolds
CCC(CC)C(O)CNC(=O)Cc1c[nH]c2ncccc12,test_scaffolds
Cc1ccccc1-n1nccc1NC(=O)c1ccc(N2CCCC2)nn1,test_scaffolds
N#Cc1c(F)cccc1NCCNC(=O)C1COc2ccccc21,test_scaffolds
CC(NC(=O)C(C)(C)C)C(=O)Nc1ccc2nc(N(C)C)oc2c1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)NC(CO)c2ccccc2)cc1,test_scaffolds
N#CC(NC(=O)COCC1CCCO1)c1cccc(Cl)c1,test_scaffolds
N#CC(NC(=O)COCC1CCCO1)c1ccc(F)cc1F,test_scaffolds
CC(C)(C)c1ccc(C(C#N)NC(=O)COCC2CCCO2)cc1,test_scaffolds
NC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1N1CCCCC1,test_scaffolds
COC(=O)c1cccc(NC(=O)NCC(O)c2ccc(Cl)cc2)c1,test_scaffolds
COc1ccc(NC(=O)NC2CCCCC2C(N)=O)cc1F,test_scaffolds
CC(C)Oc1ccc(F)cc1NC(=O)NC1CCCCC1C(N)=O,test_scaffolds
O=C(CCc1ccsc1)NCc1ccnc(OC2CCOCC2)c1,test_scaffolds
CC1(c2ccccc2)CCCN(C(=O)CCn2ccccc2=O)C1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NCCc2ccc(F)cc2)cc1,test_scaffolds
Cc1nc2sccn2c1CN(C)c1cc(-n2ccnc2)ncn1,test_scaffolds
Cc1ccccc1-n1nccc1NC(=O)C1CCCN(C(N)=O)C1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)c2ccc3nnnn3c2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2ccc3nnnn3c2)c1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)c1ccc2nnnn2c1,test_scaffolds
CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc2nnnn2c1,test_scaffolds
COC(=O)C1CN(Cc2ncc(C(C)C)o2)c2ccccc2O1,test_scaffolds
CCC(c1ccccc1)C1CCCN1C(=O)c1ccc2nnnn2c1,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc(-c3ccccc3)nn2)cn1,test_scaffolds
O=S(=O)(NCc1nc(-c2ccc(F)cc2)n[nH]1)c1ccccc1,test_scaffolds
CCC1CCCCC1N(C)C(=O)CN(C)C(=O)c1ccsc1,test_scaffolds
COCCS(=O)(=O)N1CCN(C(C)c2ccccc2F)CC1,test_scaffolds
COc1ccc2[nH]cc(CCNC(=O)Nc3cccnc3)c2c1,test_scaffolds
CC(=O)c1c(-c2ccccc2)c2ccc(C)cc2[nH]c1=O,test_scaffolds
Cc1n[nH]c(C)c1CNC(=O)C(NC(=O)CC(C)C)c1ccccc1,test_scaffolds
CN(Cc1nnc2ccccn12)C(=O)c1[nH]ncc1Br,test_scaffolds
COCCN(CCC#N)c1nc2cc(C)ccc2o1,test_scaffolds
N#Cc1c(F)cccc1NCc1cc(C(N)=O)no1,test_scaffolds
CCOC(=O)c1cc(Nc2ncnc3c2cnn3-c2ccccc2)c[nH]1,test_scaffolds
CCOC(=O)c1cc(Nc2c(C#N)nnc3ccccc23)c[nH]1,test_scaffolds
CCc1nnc(NCCNC(=O)c2ccccc2)c(C#N)c1CC,test_scaffolds
NC(=O)C1CCCCCC1NC(=O)c1nccnc1N,test_scaffolds
O=C(OCc1cc2ccccc2[nH]c1=O)c1ccc(C(F)(F)F)nc1,test_scaffolds
CC(OC(=O)c1ccc(S(C)(=O)=O)o1)c1cc(F)ccc1F,test_scaffolds
CC(Cc1ccc(O)cc1)N(C)C(=O)Nc1cccc(C#N)c1,test_scaffolds
CC(C)CC(NC(=O)Nc1cccc2cccnc12)C(=O)NCCO,test_scaffolds
Cc1ccc(Oc2ccc(NC(=O)NCCc3cccnc3)cc2)nc1,test_scaffolds
COC(=O)CC(C)C(=O)NCc1c(C)nc2c(c1C)c(=O)[nH]n2C,test_scaffolds
CC(=O)N1CCc2cc(C(=O)OC(C)c3ccccn3)ccc21,test_scaffolds
CCCC1(CNC(=O)CC2c3ccccc3CCN2C(C)=O)CCC1,test_scaffolds
CCc1cc(=O)[nH]c(CN2CCCN(C(=O)c3ccsc3)CC2)n1,test_scaffolds
CCCC(NC(=O)CCc1ccccn1)c1ccc(F)cc1F,test_scaffolds
CC(=O)N1CCN(Cc2nc3cc(Cl)ccc3s2)CC1,test_scaffolds
CCn1cc(S(=O)(=O)NC2CCC(c3ncno3)CC2)cn1,test_scaffolds
O=C(NCCc1nc[nH]n1)Nc1ccc(Br)cc1Cl,test_scaffolds
CCOc1cc(Cl)ccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CCC(Cc1ccccc1)N(CC)C(=O)c1cnccn1,test_scaffolds
CCOC(=O)Nc1ccc(NC(=O)NCCc2nc[nH]n2)cc1,test_scaffolds
O=C(NCCc1nc[nH]n1)Nc1cccc(SC(F)F)c1,test_scaffolds
Cc1nc(C(=O)OCCc2c[nH]nc2C(F)(F)F)c2n1CCCC2,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)c2nc(C)n3c2CCCC3)CC1,test_scaffolds
CC(CC(=O)c1ccco1)NC(=O)c1ccc(-c2cnco2)cc1,test_scaffolds
C#CCNS(=O)(=O)c1cccc(C(=O)NC(C)c2nnc(C)o2)c1,test_scaffolds
C1=CCC(Nc2nc(-c3ccncc3)nc3c2CCC3)C1,test_scaffolds
CC1CN(CC(=O)N(c2ccccc2)C(C)C)CC(C(N)=O)O1,test_scaffolds
CCCC1CCc2ccccc2N1CC(=O)N1CCOCC1,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)Cc2ccc(O)cc2)cc1,test_scaffolds
CSc1nc(C(C)(C)C)nc(C)c1C(=O)NCc1ccc(C)n1C,test_scaffolds
COCCc1nnc(SCc2ccc(F)c3cccnc23)n1N,test_scaffolds
CC1(C2CCN(C(=O)Nc3nncs3)CC2)OCCO1,test_scaffolds
CC(CCc1ccccc1)Nc1ncnc(-n2cccn2)c1N,test_scaffolds
Nc1c(N2CCC(c3ccccc3)CC2)ncnc1-n1cccn1,test_scaffolds
CC(C)CC(OC(=O)c1ccc(=O)n(C)c1)c1ccccn1,test_scaffolds
N#Cc1ccc(C(=O)Nc2cc(-c3cccc(F)c3F)n[nH]2)nc1,test_scaffolds
Cc1nc(CC(C)C)c(NC(=O)NC2CCCC2)s1,test_scaffolds
O=C(NCCn1ncnn1)c1cc2cc(Cl)ccc2[nH]1,test_scaffolds
CC1(CO)CCCC1NC(=O)c1cc(Cl)c2c(c1)OCO2,test_scaffolds
CC(C)Cc1cc(C(=O)NCC2(CCO)CCCCC2)[nH]n1,test_scaffolds
O=C(c1cccc(F)c1F)N1CCC(OCCN2CCOCC2)C1,test_scaffolds
COC(=O)c1ccncc1C(=O)OCc1nc(C)c2ccccc2n1,test_scaffolds
O=C(COC(=O)Cc1ccc(O)cc1Cl)NCC1CCCCC1,test_scaffolds
C#CCNS(=O)(=O)c1cccc(C(=O)N2CCCS2(=O)=O)c1,test_scaffolds
NC(=O)COc1ccc(OCc2nnc(-c3ccco3)o2)cc1,test_scaffolds
Nc1ccnc(CNC(=O)C2CC2c2cccc(Cl)c2)n1,test_scaffolds
Cc1ccc2oc(C(=O)Nc3n[nH]c(SCCO)n3)cc2c1,test_scaffolds
CCNC(=O)N1CCN(c2nn3c(=O)cc(CC)nc3s2)CC1,test_scaffolds
CCc1n[nH]c(=O)c(CNc2ncc(C#N)cc2Cl)c1CC,test_scaffolds
Cc1csc(C(C#N)C(=O)c2cn(CC(=O)C(C)(C)C)nn2)n1,test_scaffolds
CN(Cc1nc2ccccc2n1C)S(=O)(=O)CC1CCCC1,test_scaffolds
CCc1[nH]nc(NCc2cccc3c2OCCCO3)c1C,test_scaffolds
CC(C)CCC(=O)N1CCN(C(CO)c2cccc(Cl)c2)CC1,test_scaffolds
CN(Cc1ccccc1)c1cccc(-n2ccnc2)n1,test_scaffolds
CNC(=O)c1ccc(CN(C)c2cccc(-n3ccnc3C)n2)cc1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)NC2CCCC(C)C2)cc1,test_scaffolds
CCOc1ccc(OCC)c(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
COCC(C)NC(=O)N1CCC(CC(=O)N2CCCC2)CC1,test_scaffolds
COCC(C)NC(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
COCC(C)NC(=O)N1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
Cn1cnnc1CNC(=O)Nc1cccc(COC2CCCCC2)c1,test_scaffolds
Cn1cc(CNC(=O)Nc2cccc(COC3CCCCC3)c2)cn1,test_scaffolds
COc1ccc(CNc2cccc(NC(=O)C3CC3)c2)cc1OC,test_scaffolds
O=C(Nc1cccc(NCc2ccc(F)c(F)c2)c1)C1CC1,test_scaffolds
N#Cc1ccc(CNc2cccc(NC(=O)C3CC3)c2)cc1,test_scaffolds
CC(C)NC(=O)c1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
O=C1CCCN1c1ccccc1NCc1cccc2cccnc12,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1ccc(C(=O)NC(C)C)cc1,test_scaffolds
O=C(COc1cc(Cl)cc(Cl)c1)Nc1nncs1,test_scaffolds
CSc1ccc(OCC(=O)Nc2ccnn2C2CCCC2)cc1,test_scaffolds
COc1cccc(CNC(=O)NC(CO)c2ccccc2)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)c2ccnc3ccccc23)c(C)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)c2cccc3ncccc23)c(C)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)c2c(C)nn3cccnc23)c(C)c1,test_scaffolds
CN(C(=O)Cc1ccc(NC(=O)c2cccn2C)cc1)c1ccccc1,test_scaffolds
CCOc1cccc(NC(=O)c2ccnc3ccccc23)c1,test_scaffolds
CCOc1cccc(NC(=O)c2c(C)nn3cccnc23)c1,test_scaffolds
CCCOc1ccc(NC(=O)c2c(C)nn3cccnc23)cc1Cl,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)N(C)C(C)C1CC1,test_scaffolds
Cc1cc2c(o1)CC(C)(C)CC2NC(=O)NCCCc1cn[nH]c1C,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)N(Cc1ccncc1)C1CC1,test_scaffolds
Cc1ccc(C(N)=O)c(OCC(=O)Nc2ccnn2C2CCCC2)c1,test_scaffolds
Cc1ccc(C(N)=O)c(OCc2nccn2C(F)F)c1,test_scaffolds
COC(CNC(=O)NC(C)Cc1cccs1)c1ccccc1,test_scaffolds
CC(Sc1nncn1C)C(=O)Oc1ccccc1F,test_scaffolds
CC(Sc1nncn1C)C(=O)Oc1cccc(F)c1,test_scaffolds
CN(C)S(=O)(=O)c1cc(C(=O)Oc2cccc(F)c2)ccc1F,test_scaffolds
CCC(=O)c1ccc(OC(=O)C(C)Sc2nncn2C)cc1,test_scaffolds
COc1cccc(C(=O)N2CCCC2c2ccccc2C)c1O,test_scaffolds
Cc1nc2ccc(NC(=O)C(CC(C)C)NC(N)=O)cc2o1,test_scaffolds
O=C(C1CCN(c2cnccn2)CC1)N1CCCc2ccccc21,test_scaffolds
O=C(c1cnccn1)N(Cc1ccccn1)c1ccc(F)cc1,test_scaffolds
Cc1cnc(C(=O)N(Cc2ccccn2)c2ccc(F)cc2)cn1,test_scaffolds
Cn1cc(CCC(=O)N(Cc2ccccn2)c2ccc(F)cc2)cn1,test_scaffolds
Cc1cc(C(=O)N(Cc2ccco2)c2ccc(F)cc2F)no1,test_scaffolds
O=C(C1CCC1)N(Cc1ccco1)c1ccc(F)cc1F,test_scaffolds
CC(=O)N(Cc1ccco1)c1ccc(F)cc1F,test_scaffolds
COCC(=O)N(Cc1ccco1)c1ccc(F)cc1F,test_scaffolds
COC(=O)CCC(=O)N(Cc1ccco1)c1ccc(F)cc1F,test_scaffolds
CC(C)OCCC(=O)N(Cc1ccco1)c1ccc(F)cc1F,test_scaffolds
CCOC(C)C(=O)N(Cc1ccco1)c1ccc(F)cc1F,test_scaffolds
COCCCC(=O)N(Cc1ccco1)c1ccc(F)cc1F,test_scaffolds
Cn1cc(CCC(=O)N(Cc2ccco2)c2ccc(F)cc2F)cn1,test_scaffolds
CN1CC(C(=O)Nc2cccc(OCc3cccc(F)c3)c2)CC1=O,test_scaffolds
O=C(C1CCOCC1)N(Cc1ccc(Cl)c(Cl)c1)C1CC1,test_scaffolds
O=C(NCc1cccc2ccccc12)c1ccncc1,test_scaffolds
O=C(CCCNC(=O)c1ccccc1)NCc1cccc2ccccc12,test_scaffolds
O=C(CNC(=O)c1ccccc1)NCc1cccc2ccccc12,test_scaffolds
Cc1ccc(C(=O)NCc2cccc3ccccc23)cn1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)C1CCN(c2cnccn2)CC1,test_scaffolds
CCC(C)n1nccc1NC(=O)Cn1nc2n(c1=O)CCCCC2,test_scaffolds
CCc1ccc(OC(=O)C(C)Sc2nncn2C)cc1,test_scaffolds
CCOc1ccccc1OC(=O)C(C)Sc1nncn1C,test_scaffolds
CCOc1ccc(OC(=O)C(C)Sc2nncn2C)cc1,test_scaffolds
Cc1ccc(Cl)c(OC(=O)C(C)Sc2nncn2C)c1,test_scaffolds
O=C(Nc1ccccc1N1CCCC1)NC(CO)c1ccccc1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)NC(CO)c2ccccc2)cc1,test_scaffolds
O=C(Nc1cccc(NC(=O)C2CC2)c1)NC(CO)c1ccccc1,test_scaffolds
CCOc1cccc(CNC(=O)NC(CO)c2ccccc2)c1,test_scaffolds
CC(Sc1nncn1C)C(=O)Oc1ccc(C(C)C)cc1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)N(CCO)Cc2ccccc2)c1,test_scaffolds
CSc1ccc(OC(=O)C(C)Sc2nncn2C)cc1,test_scaffolds
CCNC(=O)CNC(=O)c1sc(-c2ccccc2)cc1OCC,test_scaffolds
CN(CCC#N)C(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(OC(C)C)cc2)cc1O,test_scaffolds
CCOCCNC(=O)N1CCC(CC(=O)N2CCCC2)CC1,test_scaffolds
CCOc1ccc(NC(=O)c2c(C)nn3cccnc23)c(C)c1,test_scaffolds
CCCCC(CC)C(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)CCOC(C)C)CC2)c(C)o1,test_scaffolds
CC(=O)NCC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
CCOC(C)C(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
COCCn1cc(NC(=O)Nc2ccc(F)c(C(N)=O)c2)cn1,test_scaffolds
COc1cc(C)ccc1NC(=O)c1ccnc2ccccc12,test_scaffolds
COc1cc(C)ccc1NC(=O)c1ccc(-n2nc(C)cc2C)nc1,test_scaffolds
CCN(C(=O)Nc1ccc(F)c(C(N)=O)c1)C1CCCCC1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)c2c(C)nn3cccnc23)cc1,test_scaffolds
Cc1ccc(C(=O)N(CC2CCCCC2)C2CC2)c(C)n1,test_scaffolds
CCCNC(=O)CN(CCC)C(=O)c1cccc2ncccc12,test_scaffolds
CCCNC(=O)CN(CCC)C(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CCCNC(=O)CN(CCC)C(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
CCc1noc(CNc2ccccc2C(=O)NC2CC2)n1,test_scaffolds
Cc1cccc(Oc2ncccc2NC(=O)C2CC(=O)N(C)C2)c1C,test_scaffolds
CCc1noc(CNc2ccc(C(=O)N3CCCC3)cc2)n1,test_scaffolds
CCCc1noc(CNc2ccc(C(=O)N3CCCC3)cc2)n1,test_scaffolds
c1ccc(Oc2ccc(NCc3nc(C4CC4)no3)cc2)cc1,test_scaffolds
COc1ccc(-c2nc(NC(=O)c3cc4ccccc4n3C)n[nH]2)cc1,test_scaffolds
CCN(C(=O)Nc1ccc(OCC(N)=O)cc1)C1CCCCC1,test_scaffolds
Cc1ccc(CNC(=O)Nc2ccc(CN3CCCC3=O)cc2)s1,test_scaffolds
Cc1ccc(CNC(=O)N2CCN(C(=O)N(C)C)CC2)s1,test_scaffolds
Cc1ccc(CNC(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)s1,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(C)c2)cc1O,test_scaffolds
CC(Sc1nncn1C)C(=O)Nc1ccc2[nH]ncc2c1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)NCCCn2cccn2)CC1,test_scaffolds
O=C(NCCCn1cccn1)N1CCC(CO)CC1,test_scaffolds
CCC1CCCN(C(=O)NCCCn2cccn2)C1,test_scaffolds
CC(C)N(C)C(=O)C1CCN(C(=O)NCCCn2cccn2)CC1,test_scaffolds
CCC1CCCCC1NC(=O)NC1c2ccccc2CC1O,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)c2c(C)nn3cccnc23)cc1,test_scaffolds
Cc1c(NCC(=O)NCc2ccco2)cccc1C(N)=O,test_scaffolds
CNC(=O)c1cc(Cl)ccc1NCC(=O)NC(C)c1ccco1,test_scaffolds
CNC(=O)c1cc(Cl)ccc1NCC(=O)NCc1ccco1,test_scaffolds
COCC(=O)Nc1cc(-c2ccccc2Cl)sc1C(=O)OC,test_scaffolds
CCCc1noc(CNc2cccc(C)c2C(=O)N2CCCC2)n1,test_scaffolds
CCC(=O)Nc1ccc(C)c(NCC(=O)NCc2ccco2)c1,test_scaffolds
CC(C)COc1ccc(CNC(=O)c2cccn2C)cc1,test_scaffolds
COCc1ccccc1NCC(=O)NCc1ccco1,test_scaffolds
Cc1ccc(NC(=O)C2CC2)cc1NCc1ccc(C#N)cc1F,test_scaffolds
Cc1ccc(NC(=O)C2CC2)cc1NCc1ccccc1C#N,test_scaffolds
CC(C)COc1ccc(CNC(=O)C(O)c2ccccc2)cc1,test_scaffolds
NC(=O)c1cc(NCC(=O)NCc2ccco2)ccc1F,test_scaffolds
Cc1ccc(N(C)C(=O)CCOc2ccccc2)c(C)c1,test_scaffolds
Clc1cc(CNc2ccccc2-n2cccn2)c2c(c1)COCO2,test_scaffolds
Cc1ccc(N(C)C(=O)CCc2c(C)noc2C)c(C)c1,test_scaffolds
O=C(CNc1ccccc1-n1cccn1)NC1CCCCC1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)N(C)c1ccc(C)cc1C,test_scaffolds
Cc1ccc(N(C)C(=O)CCc2nc(-c3cccnc3)no2)c(C)c1,test_scaffolds
CCC1CCCCC1NC(=O)c1ccc(=O)n(C)c1,test_scaffolds
O=C(C1CCCCC1)N1CCC(NC(=O)N(CCO)C2CC2)CC1,test_scaffolds
CCCN(CCO)C(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCC(NC(=O)N(C)C(C)C2CC2)CC1,test_scaffolds
CCC(CC)N(CCOC)C(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
CCC(CC)N(CCOC)C(=O)c1cccc2ncccc12,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CC(Sc1nncn1C)C(=O)Nc1nc(-c2ccco2)cs1,test_scaffolds
COc1ccccc1OCCN(C)C(=O)c1cccn1C,test_scaffolds
CNC(=O)c1cccc(NCC(=O)NC(C)c2ccco2)c1C,test_scaffolds
O=C(Nc1ccccc1-n1cnnn1)c1cc2ccccc2oc1=O,test_scaffolds
COc1cccc(CNc2cc(C(=O)NC3CC3)ccc2C)c1,test_scaffolds
COC(=O)c1cccc(CNc2cc(C(=O)NC3CC3)ccc2C)c1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)Nc1ccccc1-n1cnnn1,test_scaffolds
O=C(Nc1ccccc1-n1cnnn1)c1cccc2ncccc12,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)Nc1ccccc1-n1cnnn1,test_scaffolds
CC(=O)Nc1cc(NCC(=O)NCc2ccco2)ccc1C,test_scaffolds
CNC(=O)c1ccc(OC)c(NCc2nc(-c3cccs3)no2)c1,test_scaffolds
CNC(=O)c1ccc(OC)c(NCC(=O)NCc2ccco2)c1,test_scaffolds
Cc1cc(Br)cc(C)c1NCC(=O)NCc1ccco1,test_scaffolds
O=C(CNc1ccc(Cl)c(F)c1)NCc1ccco1,test_scaffolds
COC(=O)c1cc(C)ccc1NCC(=O)NC(C)c1ccco1,test_scaffolds
CCCc1noc(CNc2cc(Cl)ccc2C(=O)N2CCCC2)n1,test_scaffolds
CN(C)C(=O)c1ccc(Cl)cc1NCC(=O)NCc1ccco1,test_scaffolds
Cc1cc(CNc2ccccc2C(=O)N2CCCC(O)C2)no1,test_scaffolds
Cc1ccc(Br)cc1NCC(=O)NCc1ccco1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)N(C)CCCOc1cccc(Cl)c1,test_scaffolds
Cc1cccc(NCC(=O)NCc2ccco2)c1C(N)=O,test_scaffolds
CCOc1cc(F)ccc1NCC(=O)NC(C)c1ccco1,test_scaffolds
CC(NC(=O)CNc1cccc(C(=O)NC(C)(C)C)c1)c1ccco1,test_scaffolds
CCNC(=O)c1ccc(Cl)cc1NCC(=O)NC(C)c1ccco1,test_scaffolds
CCNC(=O)c1ccc(Cl)cc1NCC(=O)NCc1ccco1,test_scaffolds
COc1cccc2cc(C(=O)NCc3ccc(-n4cncn4)cc3)oc12,test_scaffolds
Cn1cc(C(=O)NCc2ccc(-n3cncn3)cc2)ccc1=O,test_scaffolds
CCOc1cc(C)ccc1NCC(=O)NC(C)c1ccco1,test_scaffolds
CCOc1cc(C)ccc1NCC(=O)NCc1ccco1,test_scaffolds
CC(C)NC(=O)c1ccc(NCC(=O)NC(C)c2ccco2)cc1,test_scaffolds
CNC(=O)c1ccc(Cl)cc1NCC(=O)NC(C)c1ccco1,test_scaffolds
CCNC(=O)c1ccc(NCC(=O)NC(C)c2ccco2)c(C)c1,test_scaffolds
CCNC(=O)c1ccc(NCC(=O)NCc2ccco2)c(C)c1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)N(CCO)Cc2ccccc2)cc1,test_scaffolds
COc1cc(C)ccc1NCC(=O)NCc1ccco1,test_scaffolds
COc1ccc(C(=O)N(C)C)cc1NCC(=O)NC(C)c1ccco1,test_scaffolds
COc1ccc(C(=O)N(C)C)cc1NCC(=O)NCc1ccco1,test_scaffolds
CNC(=O)c1ccc(NCC(=O)NCc2ccco2)cc1Cl,test_scaffolds
Cc1cc(CNc2ccccc2C(=O)N2CCC(C)CC2)no1,test_scaffolds
COc1ccccc1OCCC(=O)N(C)c1cccc(C)c1C,test_scaffolds
COc1ccc(Br)cc1NCC(=O)NCc1ccco1,test_scaffolds
COc1ccc(C2(C(=O)NCCc3ccccn3)CCOCC2)cc1,test_scaffolds
COc1ncccc1NC(=O)C1(c2ccccc2)CCC1,test_scaffolds
COc1ccc2c(c1)c(C(=O)NCCc1c[nH]c3ccccc13)cn2C,test_scaffolds
Cc1ccc(CNC(=O)C2CCCCN2C(=O)c2ccccc2)s1,test_scaffolds
Cc1ccc(CNC(=O)C2CCCN2C(=O)C2CC2)s1,test_scaffolds
COc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,test_scaffolds
CCC(C)NC(=O)c1cccc(CNC(=O)C(O)c2ccccc2)c1,test_scaffolds
CN(C)C(=O)Cc1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
COCCn1cc(C(=O)Nc2cccc3c2ccn3C)c2ccccc21,test_scaffolds
COCCNC(=O)c1cn(Cc2ccccn2)c(=O)c2ccccc12,test_scaffolds
CCC(=O)N1CCCN(C(=O)CCc2c(C)nn(C)c2C)CC1,test_scaffolds
CCC(=O)N1CCCN(C(=O)CCn2c(C)csc2=O)CC1,test_scaffolds
CCC(=O)N1CCCN(C(=O)c2ccc(Cl)c3cccnc23)CC1,test_scaffolds
Cc1cc(C)n2nc(CC(=O)NCCC3CC4CCC3C4)nc2n1,test_scaffolds
CNC(=O)c1ccc(NC(=O)c2ccnc3ccccc23)cc1Cl,test_scaffolds
CNC(=O)c1ccc(NC(=O)c2cccc3ncccc23)cc1Cl,test_scaffolds
Cc1nn(C)c(C)c1C(=O)NCC1(c2ccc(F)cc2)CC1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCC2(c3ccc(F)cc3)CC2)ccc1C,test_scaffolds
CC(C)(CNC(=O)NC(CO)Cc1ccccc1)N1CCOCC1,test_scaffolds
COc1ccc(NC(=O)c2c(C)nc(C(C)C)nc2SC)cc1F,test_scaffolds
COc1ccc(NC(=O)c2cccc3ncccc23)cc1F,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)Nc1ccccn1,test_scaffolds
CC(C)COC1CCN(C(=O)c2ccn(-c3ccccc3)n2)CC1,test_scaffolds
CC(C)COC1CCN(C(=O)c2ccn(-c3ccccc3F)n2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCC(OCC(C)C)CC2)nn1-c1ccccc1,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccc(OCC)cc2)cs1,test_scaffolds
CCOc1ccc(-c2csc(NC(=O)CN(C)C(C)=O)n2)cc1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)CCOc2ccccc2)c1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)c2ccnc3ccccc23)c1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)c2cccc3ncccc23)c1,test_scaffolds
CCOc1ccc(NC(=O)c2c(C)nn3cccnc23)cc1F,test_scaffolds
CCCN(CC(=O)OCC)C(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
CCCN(CC(=O)OCC)C(=O)c1ccnc2ccccc12,test_scaffolds
CCCN(CC(=O)OCC)C(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
CCCN(CC(=O)OCC)C(=O)c1cc(C)nc2cc(F)ccc12,test_scaffolds
COCCN(C)C(=O)Cc1c(C)nc2ccccc2c1C,test_scaffolds
CCc1nc2ccccc2c(C(=O)N(C)CCOC)c1C,test_scaffolds
COCCN(C)C(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
COCCN(C)C(=O)c1cc(C)nc2cc(F)ccc12,test_scaffolds
COCCN(C)C(=O)c1ccc(-c2ccccc2F)s1,test_scaffolds
COCCN(C)C(=O)C(Cc1cccc(F)c1)n1nnnc1C,test_scaffolds
Cc1nccn1Cc1cccc(CNC(=O)N2CCOC(C)(C)C2)c1,test_scaffolds
COc1ccc(CNC(=O)NC(C)c2cccc(Cl)c2)cc1O,test_scaffolds
Cc1cc(C)n(-c2ccc(CNC(=O)N3CCOC(C)(C)C3)cn2)n1,test_scaffolds
COc1ccc(CNC(=O)NC(C)c2ccc(Cl)cc2)cc1O,test_scaffolds
O=C(CCn1ccccc1=O)Oc1cccc(NC(=O)C2CC2)c1,test_scaffolds
O=C(Oc1cccc(NC(=O)C2CC2)c1)c1ccn(-c2ccccc2)n1,test_scaffolds
O=C(NCc1ccc(CN2CCCC2=O)cc1)C1CCCO1,test_scaffolds
Cc1nc(C)c(C(=O)NCc2ccc(CN3CCCC3=O)cc2)s1,test_scaffolds
Cc1ccsc1C(=O)NCc1ccc(CN2CCCC2=O)cc1,test_scaffolds
Cc1ccc(C(=O)NCc2ccc(CN3CCCC3=O)cc2)s1,test_scaffolds
O=C(NCc1ccc(CN2CCCC2=O)cc1)C1CCCCC1,test_scaffolds
Cc1ncsc1C(=O)NCc1ccc(CN2CCCC2=O)cc1,test_scaffolds
Cn1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cn1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)[nH]1,test_scaffolds
C=CCNC(=O)c1cccc(S(=O)(=O)N=c2[nH]c(C)cs2)c1,test_scaffolds
CCS(=O)(=O)c1ccc(S(=O)(=O)N=c2[nH]c(C)cs2)cc1,test_scaffolds
CC(=O)Nc1cc(C)c(S(=O)(=O)N=c2[nH]c(C)cs2)c(C)c1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2cccc(C(N)=O)c2)[nH]1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2cccc(C(=O)N(C)C)c2)[nH]1,test_scaffolds
COc1c(F)cc(NC(=O)c2ccnc3ccccc23)cc1F,test_scaffolds
COc1c(F)cc(NC(=O)c2cccc3ncccc23)cc1F,test_scaffolds
CCCOc1ccc(CNC(=O)c2cccn2C)cc1,test_scaffolds
COc1c(F)cc(NC(=O)c2c(C)nn3cccnc23)cc1F,test_scaffolds
CC(=O)c1cc(F)ccc1OS(=O)(=O)c1cnn(C)c1,test_scaffolds
CCOc1ncccc1C(=O)Nc1cccc2c1OCCO2,test_scaffolds
O=C(Nc1ccc(CN2CCCC2=O)cc1)C1CC=CCC1,test_scaffolds
O=C(Nc1ccc(CN2CCCC2=O)cc1)c1cnccn1,test_scaffolds
Cc1cnc(C(=O)Nc2ccc(CN3CCCC3=O)cc2)cn1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(CN3CCCC3=O)cc2)c(C)o1,test_scaffolds
O=C(CSc1ccncc1)Nc1ccc(CN2CCCC2=O)cc1,test_scaffolds
Cc1occc1C(=O)Nc1ccc(CN2CCCC2=O)cc1,test_scaffolds
O=C(CCc1ccsc1)NCCOc1ccc2c(c1)CCC(=O)N2,test_scaffolds
Cc1noc(CCC(=O)NCCOc2ccccc2C)n1,test_scaffolds
Cc1nc2ccc(NC(=O)NCCC(=O)N3CCCCC3)cc2o1,test_scaffolds
Cc1ccc(-c2[nH]c(=NS(=O)(=O)c3cnn(C)c3)sc2C)cc1,test_scaffolds
CC(C)N(C)S(=O)(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
NC(=O)c1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2ccc(C(N)=O)cc2)cn1,test_scaffolds
CSc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1,test_scaffolds
CSc1ccc(OS(=O)(=O)c2cnn(C)c2)cc1,test_scaffolds
O=S(=O)(Oc1ccc(F)cc1F)c1cccc2cnccc12,test_scaffolds
COc1cccc(C(=O)Nc2nnc(C(C)(C)C)s2)c1O,test_scaffolds
COc1ccc(O)c(C(=O)Nc2nnc(C(C)(C)C)s2)c1,test_scaffolds
COc1ccc2oc(C)c(C(=O)N(C)c3ccc(C(N)=O)cc3)c2c1,test_scaffolds
O=C(Nc1cccc(CNC(=O)C2CC3C=CC2C3)c1)c1ccncc1,test_scaffolds
Cn1cccc1C(=O)NCc1ccccc1OCC(F)(F)F,test_scaffolds
O=C(NCc1ccccc1OCC(F)(F)F)C1CC1,test_scaffolds
Cc1ncsc1C(=O)Nn1c(C)nc2sccc2c1=O,test_scaffolds
COCCn1cc(NC(=O)CCc2ccc(F)c(F)c2)cn1,test_scaffolds
CC(=O)N1CCc2cc(NCc3ccc4c(c3)CCO4)ccc21,test_scaffolds
COc1ccc(C(C)NC(=O)C(O)c2ccccc2)cc1OC,test_scaffolds
CC(C)CCCNC(=O)N1CCC(CC(=O)N2CCCC2)CC1,test_scaffolds
CCC(NC(=O)N(CCO)Cc1ccccc1)c1ccc(C)cc1,test_scaffolds
CC(C)CCCNC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
CC(CNC(=O)N1CCN(Cc2cccnc2)CC1)N1CCOCC1,test_scaffolds
CC(C1CC1)N(C)C(=O)NCCNC(=O)C1CC1,test_scaffolds
CCCOc1ccc(NC(=O)c2c(C)nn3cccnc23)c(C)c1,test_scaffolds
CC(C)c1csc(=NS(=O)(=O)c2cccc(C(N)=O)c2)[nH]1,test_scaffolds
O=C(NCCc1cccs1)NC(CO)Cc1ccccc1,test_scaffolds
COc1cccc(C(=O)N2CCCC2c2cccc(C)c2)c1O,test_scaffolds
CC1(C)C2CCC1(C)C(NC(=O)NCCNC(=O)c1cccnc1)C2,test_scaffolds
CCN(C(=O)NCCNC(=O)c1cccnc1)C1CCCCC1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)NCCNC(=O)c1cccnc1,test_scaffolds
CN(C(=O)NCCNC(=O)c1cccnc1)C1CCCCC1,test_scaffolds
Cn1cc(C(=O)Nc2ccccc2COc2ccccc2)ccc1=O,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)s1,test_scaffolds
CCS(=O)(=O)c1ccc(S(=O)(=O)N=c2[nH]cc(C)s2)cc1,test_scaffolds
CC(=O)Nc1cc(C)c(S(=O)(=O)N=c2[nH]cc(C)s2)c(C)c1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2cccc(C(N)=O)c2)s1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2cccc(C(=O)N(C)C)c2)s1,test_scaffolds
COc1ccc(NC(=O)c2ccnc3ccccc23)cc1C,test_scaffolds
CCc1cc(C#N)c(NC(=O)CCOc2ccccc2OC)s1,test_scaffolds
CCc1cc(C#N)c(NC(=O)CCc2c(C)noc2C)s1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccccc2C)cc1O,test_scaffolds
CCc1cc(C#N)c(NC(=O)c2cn(Cc3ccccc3)nn2)s1,test_scaffolds
CCc1cc(C#N)c(NC(=O)CCOc2ccc(F)cc2)s1,test_scaffolds
CCc1cc(C#N)c(NC(=O)CN(C)C(=O)c2cccs2)s1,test_scaffolds
CCc1cc(C#N)c(NC(=O)c2ccn(-c3ccc(F)cc3)n2)s1,test_scaffolds
CCc1cc(C#N)c(NC(=O)c2ccn(-c3ccccc3)n2)s1,test_scaffolds
CCc1cc(C#N)c(NC(=O)c2ccn(-c3ccccc3F)n2)s1,test_scaffolds
CCc1cc(C#N)c(NC(=O)c2ccc3cc[nH]c3c2)s1,test_scaffolds
CCc1cc(C#N)c(NC(=O)c2cc(C)n(-c3ccccc3)n2)s1,test_scaffolds
C#CCNC(=O)N(C)C(C)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CCC(=O)N1CCCC(C(=O)Nc2sc(CC)cc2C#N)C1,test_scaffolds
C#CCNC(=O)N1CCN(Cc2cc(Cl)ccc2OC)CC1,test_scaffolds
CN(C)C(=O)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1,test_scaffolds
CC(C)N(C)S(=O)(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
NS(=O)(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CNC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(C)c2ncccc12,test_scaffolds
CC(NC(=O)N(CCO)C1CC1)c1ccc2c(c1)OCCO2,test_scaffolds
CC(C)CC(NC(=O)NC(CO)c1ccccc1)c1ccccc1,test_scaffolds
CCC(NC(=O)N(C)Cc1cccc(C#N)c1)c1ccc(OC)cc1,test_scaffolds
CCC(NC(=O)NCc1ccc(OC)c(O)c1)c1ccc(OC)cc1,test_scaffolds
CC(CNC(=O)N1CCCC1)N(C)c1ccccc1,test_scaffolds
Cc1ccc(C(C)NC(=O)Nc2ccc(CN3CCCC3=O)cc2)o1,test_scaffolds
O=S(=O)(NCc1ccc(F)cc1C(F)(F)F)N1CCOCC1,test_scaffolds
CCNC(=O)CNC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1,test_scaffolds
O=S(=O)(NCc1cc2ccccc2o1)N1CCOCC1,test_scaffolds
CC(C)N(C)S(=O)(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
NS(=O)(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
Cc1occc1C(=O)N1CCC(NC(=O)Oc2ccccc2)CC1,test_scaffolds
Cc1ccc(NC(=O)C2CCCN(S(N)(=O)=O)C2)nc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCOCC(C)C)c2cccnc12,test_scaffolds
Cc1cc(C(=O)NCC(=O)NC2CC3CC2C2CCCC32)c(C)o1,test_scaffolds
Cc1ccccc1C1CCCN1S(=O)(=O)Cc1cccc(C#N)c1,test_scaffolds
Cc1cc(C(=O)N2CCN(S(=O)(=O)N(C)C(C)C)CC2)c(C)o1,test_scaffolds
CCC(C)C(NC(=O)c1cccc(NC(=O)NC2CC2)c1)C(N)=O,test_scaffolds
CS(=O)(=O)N(Cc1ccccc1)C1CCCCC1,test_scaffolds
Cc1cccc(C2CCCN2S(=O)(=O)Cc2cccc(C#N)c2)c1,test_scaffolds
CN(C)C(=O)COc1cccc(NC(=O)c2cccc3ncccc23)c1,test_scaffolds
CC(=O)NC1CCCN(C(=O)Cc2csc(-c3ccccc3)n2)C1,test_scaffolds
CC(=O)NC1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1,test_scaffolds
CC(=O)NC1CCCN(C(=O)C2CCCCC2C(F)(F)F)C1,test_scaffolds
CC(=O)NC1CCCN(C(=O)C2CCCN2C(=O)C2CC2)C1,test_scaffolds
CC(c1ccc(Cl)cc1)N(C)C(=O)CCc1ccccn1,test_scaffolds
CC(=O)NC1CCCN(C(=O)c2ccn(C)c(=O)c2)C1,test_scaffolds
CCCn1nc(C(=O)N2CCCC(NC(C)=O)C2)ccc1=O,test_scaffolds
CC(=O)NC1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2)C1,test_scaffolds
CC(=O)NC1CCCN(C(=O)c2nc3nc(C)cc(C)n3n2)C1,test_scaffolds
CC(=O)NC1CCCN(C(=O)c2cccc(CN3CCCC3=O)c2)C1,test_scaffolds
CC(=O)NC1CCCN(C(=O)COc2cccc(C(C)(C)C)c2)C1,test_scaffolds
CCc1cnc(CNc2ncc(Cl)cc2F)s1,test_scaffolds
CC(NCC1(c2ccccc2)CCOCC1)c1nc(C2CC2)no1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(C)c2nc(-c3cccs3)no2)c1,test_scaffolds
COc1ccc(C2(NCC(=O)NC3CCOCC3)CCCC2)cc1,test_scaffolds
Cc1cc(NC(=O)C(C)Nc2ccc(CN3CCCC3=O)cc2)on1,test_scaffolds
CC(C)CC1COCCN1C(=O)NC(C)c1csc(C2CC2)n1,test_scaffolds
CCN(C)c1cccc(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)Nc1cc(F)ccc1-n1cccn1,test_scaffolds
Cc1nnc(COc2ccc(NC(=O)c3cccc(Cl)c3)cc2)o1,test_scaffolds
CCNC(=O)CNC(=O)c1sccc1NC(=O)c1ccncc1,test_scaffolds
CNC(=O)c1c(C)cccc1NC(=O)c1cnn2ccc(C)nc12,test_scaffolds
Cc1ncccc1C(=O)NCC(C)(C)c1cccs1,test_scaffolds
NC(=O)C1CCCN1C(=O)c1cccc(COc2cccc(F)c2)c1,test_scaffolds
NC(=O)C1CCN(C(=O)c2cccc(COc3cccc(F)c3)c2)C1,test_scaffolds
CCc1ncncc1C(=O)Nc1ccnc(Oc2ccccc2)c1,test_scaffolds
CCOC(=O)c1csc(CNC(=O)Cc2cc(C)ccc2C)n1,test_scaffolds
CCOC(=O)c1csc(CNC(=O)c2cc(C)oc2C)n1,test_scaffolds
COc1ccsc1C(=O)N(CC1CCCO1)c1ccncc1,test_scaffolds
Cc1cc(C(=O)N(CC2CCCO2)c2ccncc2)c(C)o1,test_scaffolds
Cn1cccc1C(=O)NCCOc1cccc(C(F)(F)F)c1,test_scaffolds
O=C(Nc1cccc(-c2nc[nH]n2)c1)c1ccc(N2CCCC2)nc1,test_scaffolds
COCCN(C(=O)c1cnn(-c2ccccc2)n1)c1ccncc1,test_scaffolds
COCCN(C(=O)C1CC1c1ccc(Cl)cc1)c1ccncc1,test_scaffolds
COCCN(C(=O)c1ccn(-c2ccccc2F)n1)c1ccncc1,test_scaffolds
CN(C(=O)c1ccc(N2CCCC2)nc1)C1CCc2ccccc2C1,test_scaffolds
Cn1cccc1C(=O)NCCOc1ccc(C(F)(F)F)cc1,test_scaffolds
CCSc1cncc(NCCCn2nc3n(c2=O)CCCC3)n1,test_scaffolds
N#Cc1nccnc1N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
CCCn1nnnc1CN1CCN(CC(F)(F)C(F)F)CC1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(CC(F)(F)C(F)F)CC2)cc1,test_scaffolds
NC(=O)C(c1ccccc1)N1CCN(CC(F)(F)C(F)F)CC1,test_scaffolds
O=C(CCn1cnc2ccccc21)NC1CCc2c(O)cccc21,test_scaffolds
CC(=O)NC(C)C(=O)N=c1[nH]c2ccccc2n1C1CCCCC1,test_scaffolds
COCCOCC(=O)N=c1[nH]c2ccccc2n1C1CCCCC1,test_scaffolds
CC(=O)NCC(=O)N=c1[nH]c2ccccc2n1C1CCCCC1,test_scaffolds
COC(=O)CCC(=O)N=c1[nH]c2ccccc2n1C1CCCCC1,test_scaffolds
COCCOCC(=O)N=c1[nH]c2ccccc2n1-c1ccccc1,test_scaffolds
CC(=O)NCC(=O)N=c1[nH]c2ccccc2n1-c1ccccc1,test_scaffolds
CN1CC(C(=O)N=c2[nH]c3ccccc3n2-c2ccccc2)CC1=O,test_scaffolds
CCOC(C)C(=O)N=c1[nH]c2ccccc2n1-c1ccccc1,test_scaffolds
Cc1nc(C(=O)OCc2cnn(C)c2)nn1-c1ccccc1Cl,test_scaffolds
Cc1cccc(NC(=O)CCOc2ccc(F)cc2)c1C(N)=O,test_scaffolds
Cc1cccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1C(N)=O,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)N1CCC(c2ccccc2)C1,test_scaffolds
COc1ccc2oc(C)c(C(=O)Nc3cccc(C)c3C(N)=O)c2c1,test_scaffolds
Cc1nc(CCNC(=O)C(C)(C)c2ccc3c(c2)OCCO3)cs1,test_scaffolds
Cc1nn(C)c(C)c1C(C)C(=O)N1CCCC1c1cccc(Cl)c1,test_scaffolds
COc1ccc(OCCC(=O)Nc2cccc(C)c2C(N)=O)cc1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cccc(C)c1C(N)=O,test_scaffolds
Cc1ccc(C)c(OCCC(=O)Nc2cccc(C)c2C(N)=O)c1,test_scaffolds
Cc1cccc(NC(=O)c2cc(-c3ccccc3)on2)c1C(N)=O,test_scaffolds
Cc1cccc(NC(=O)c2ccnc3ccccc23)c1C(N)=O,test_scaffolds
Cc1cccc(C)c1OCCC(=O)Nc1cccc(C)c1C(N)=O,test_scaffolds
Cc1cccc(NC(=O)C2CCN(c3ncccn3)CC2)c1C(N)=O,test_scaffolds
O=C(NCC(=O)N1CCCCC1)Nc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
CC(C)(C)C(=O)N1CCN(C(=O)NCC(=O)N2CCCCC2)CC1,test_scaffolds
Cc1ccc(C(C)NC(C)C(=O)NCc2ccc(F)cc2)cc1,test_scaffolds
Cc1ccc(C(C)NC(C)C(=O)NCc2cccs2)cc1,test_scaffolds
Cc1ccc(C(C)NC(C)C(=O)NCc2ccccc2)cc1,test_scaffolds
O=C(NCCCCN1CCOCC1)NCC(=O)N1CCCCC1,test_scaffolds
CC(Cc1nc2ccccc2s1)N(C)Cc1ncnn1C,test_scaffolds
O=C(CSc1nnnn1C1CCCC1)OCC(F)(F)F,test_scaffolds
Cc1nc2cc(C(=O)N3CCN(Cc4ccco4)CC3)ccc2n1C,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(C(C#N)C(=O)C2CC2C)nc1,test_scaffolds
CC(=O)c1cccc(NC(=O)N2CCCC2c2ccc(O)cc2)c1,test_scaffolds
Cc1cccc(CCNC(=O)CC2OC(=O)c3ccccc32)c1,test_scaffolds
COC(=O)NCC(=O)NCC1(c2c(F)cccc2F)CCCC1,test_scaffolds
COc1cc(C2(C(=O)OCCn3ccccc3=O)CC2)ccc1C,test_scaffolds
CN(C)c1ccc(C(=O)N(CCC#N)Cc2ccco2)cn1,test_scaffolds
Cc1cc(CNC(=O)Cc2nc(-c3ccco3)oc2C)ccc1F,test_scaffolds
O=C(Nc1ccn(CCc2ccncc2)n1)c1cc2c(s1)CCC2,test_scaffolds
COc1ccccc1N1CCC(CNC(=O)c2c(C)oc(C)c2C)C1,test_scaffolds
CC(=O)N1CCCC1C(=O)NCc1ccc(OC2CCCCC2)cc1,test_scaffolds
COC(=O)Nc1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
Cc1occc1C(=O)Nc1cc(NC(=O)N2CCC(C)C2)ccc1F,test_scaffolds
O=C(c1cc(C2CC2)on1)N(CCc1ccccc1)Cc1ccncc1,test_scaffolds
CC(NC(=O)CCn1cncn1)c1ccc(Oc2ccccc2)cc1,test_scaffolds
CN(C)c1cccc(C(=O)Oc2cccc(C(=O)NC3CC3)c2)c1,test_scaffolds
O=C(NC1CC1)c1cccc(OC(=O)c2ccccn2)c1,test_scaffolds
Cc1cccc(C(=O)Oc2cccc(C(=O)NC3CC3)c2)n1,test_scaffolds
CCn1c(C2CCCN2C(=O)C2CC2c2ccco2)nc2ccccc21,test_scaffolds
O=C(NC1CC1)c1cccc(OC(=O)C2CCOCC2)c1,test_scaffolds
Cc1ccc(C(C)N(C)C(=O)NCc2cccc(C(N)=O)c2)cc1,test_scaffolds
CCCN(Cc1ccccc1)C(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
CN(Cc1ccccc1F)C(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
CC(C)(C)NC(=O)c1cccc(NC(=O)c2ccnc3ccccc23)c1,test_scaffolds
CC(C)(C)NC(=O)c1cccc(NC(=O)c2cccc3ncccc23)c1,test_scaffolds
CN(C)C(=O)COc1cccc(CNC(=O)c2cccn2C)c1,test_scaffolds
Cc1cc(C(=O)OCC#Cc2ccccc2)ccc1-n1cnnn1,test_scaffolds
Cc1cc(C)n2nc(CC(=O)OCC#Cc3ccccc3)nc2n1,test_scaffolds
CCOc1cc(CNC(=O)c2cccn2C)ccc1OC(F)F,test_scaffolds
Cc1ccccc1SCC(=O)OCc1nccs1,test_scaffolds
COc1cc(CNC(=O)NCc2cc(C(C)C)no2)ccn1,test_scaffolds
CC(C)c1cc(CNC(=O)NC2COc3ccccc32)on1,test_scaffolds
Cc1csc(CCCNC(=O)NCC(C)(O)c2ccccc2)n1,test_scaffolds
CC(O)(CNC(=O)C1(c2ccccc2)CC1)c1ccc(F)cc1F,test_scaffolds
O=C(OCc1nccn1CC(F)(F)F)c1ncoc1-c1ccco1,test_scaffolds
CC(O)(CNC(=O)Nc1ccccc1N1CCCC1)c1ccccc1,test_scaffolds
CS(=O)(=O)c1cccc(NC(=O)N2CCCC3(CC=CCC3)C2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)N2CCCC3(CC=CCC3)C2)c1,test_scaffolds
CN(C)c1ccccc1NC(=O)NCC(C)(O)c1ccccc1,test_scaffolds
CC(C)c1cc(CNC(=O)Nc2ccc3c(c2)CCC(=O)N3C)on1,test_scaffolds
COCC(C)NC(=O)Nc1cccc2ccc(C)nc12,test_scaffolds
COCCC(C)NC(=O)Nc1cccc2ccc(C)nc12,test_scaffolds
Cc1nc(Cn2cnc3cc(F)c(F)cc3c2=O)nc2ccccc12,test_scaffolds
Cc1ccc(C(=O)NC(c2noc(C)n2)c2ccccc2F)o1,test_scaffolds
COc1ccsc1C(=O)Nc1cccnc1-n1ccnc1C,test_scaffolds
COc1ccsc1C(=O)NC(CN1CCCC1=O)c1ccccc1,test_scaffolds
CCCN(CCc1ccccn1)C(=O)c1sccc1OC,test_scaffolds
CCc1nnsc1C(=O)NC(c1ccccc1)c1n[nH]c(C)n1,test_scaffolds
CC(c1ccccc1)N1CC(C(=O)NCCc2cscn2)CC1=O,test_scaffolds
CCN1CC(C(=O)N2CCN(C(C)c3cccnc3)CC2)CC1=O,test_scaffolds
Cc1cc(C(=O)N2CCN(C(C)c3cccnc3)CC2)ccc1F,test_scaffolds
COCc1ccccc1C(=O)N1CCN(C(C)c2cccnc2)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(C)c3cccnc3)CC2)cc1C,test_scaffolds
COCc1cccc(C(=O)N2CCN(C(C)c3cccnc3)CC2)c1,test_scaffolds
COc1cccc2c1N(CC(=O)Nc1cc(C)nn1C)CCC2,test_scaffolds
Cc1cc(NC(=O)CN2CCCc3cc(F)ccc32)n(C)n1,test_scaffolds
CCCc1nc(CN2CCN(c3ncccc3C(N)=O)CC2)cs1,test_scaffolds
O=C(CCN1CCOC2CCCC21)Nc1c(Cl)cccc1Cl,test_scaffolds
CCN(CC1CCOC1)S(=O)(=O)c1c[nH]c2ncccc12,test_scaffolds
CCN(CCC(F)(F)F)S(=O)(=O)c1c[nH]c2ncccc12,test_scaffolds
CCN(CCC#N)S(=O)(=O)c1c[nH]c2ncccc12,test_scaffolds
O=C(NCCc1csc(N2CCCC2)n1)c1cc2ccccc2o1,test_scaffolds
CNC(=O)C1CCCN(C(=O)Nc2ccccc2-c2ccccc2)C1,test_scaffolds
CCN(C(=O)Cc1ccc(NC(C)=O)cc1)C(C)c1ccc(F)cc1,test_scaffolds
CC(C)N(C(=O)c1ccc(N2CCCC2)c(C#N)c1)c1cccnc1,test_scaffolds
C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)CCC2CC2)c1,test_scaffolds
CCn1nc(C)cc1C(=O)Oc1cccc(NC(=O)c2ccco2)c1,test_scaffolds
Cc1c(CNC(=O)c2cccc3c2OCC(=O)N3)oc2ccccc12,test_scaffolds
Cc1cccnc1C(NC(=O)COC1CCCC1)C(C)C,test_scaffolds
COc1c(NC(=O)CC(C)(C)c2ccccc2)c(C)nn1C,test_scaffolds
O=C(CCc1ccco1)Nc1cccnc1N1CCC(CO)CC1,test_scaffolds
CCN(CC)C(=O)C1CCCN1C(=O)Nc1ccnn1C(C)C,test_scaffolds
COc1ccc(-n2cnnc2SC(C#N)C2CCCCC2)cn1,test_scaffolds
O=C(CC1CCc2ccccc21)Nc1ccccc1N1CCOC1=O,test_scaffolds
O=C(CCc1cccnc1)N1CCC(Oc2ccc(F)cc2)CC1,test_scaffolds
Cc1ccc(CC(NC(=O)C2CCCO2)c2ccccn2)cc1,test_scaffolds
CC(NC(=O)C1(C#N)CCCC1)c1nnnn1-c1ccccc1,test_scaffolds
Cc1nc(-c2cnn(C)c2)sc1C(=O)NCCC1CCCO1,test_scaffolds
CC1CCCCC1OCCNC(=O)c1cccc(-n2cncn2)c1,test_scaffolds
CCn1ccc2cc(NC(=O)c3cccc(-n4cncn4)c3)ccc21,test_scaffolds
C#CCCN1CCN(C(=O)c2sc(-c3cnn(C)c3)nc2C)CC1,test_scaffolds
O=C(c1cccc(-n2cncn2)c1)N1CCC(Nc2cccnc2)CC1,test_scaffolds
Cc1csc(C(OC(=O)c2cc(C(C)C)[nH]n2)C(F)(F)F)n1,test_scaffolds
CCc1noc(CSc2cc(C)nc3ccccc23)n1,test_scaffolds
Cn1cc(C(=O)Nc2cc(Cl)ccc2-n2cccn2)ccc1=O,test_scaffolds
CCc1ccc(C(=O)N2CCN(C(C#N)c3ccccc3)CC2)o1,test_scaffolds
CCOC(=O)NCCC(=O)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
N#CC(c1ccccc1)N1CCN(C(=O)c2cn3cccnc3n2)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(C#N)c3ccccc3)CC2)c(=O)[nH]1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(C#N)c3ccccc3)CC2)[nH]n1,test_scaffolds
COC(C)C(=O)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
COc1ccc(C(C#N)N2CCN(C(=O)c3cc(C)n[nH]3)CC2)cc1,test_scaffolds
CCCCn1nc(C(=O)OC(C)c2cc(F)ccc2F)ccc1=O,test_scaffolds
CC(OC(=O)c1ccco1)c1cc(F)ccc1F,test_scaffolds
Cc1nc2ncnn2c(C)c1CCC(=O)OC(C)c1cccc(F)c1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)OC(C)c1cccc(F)c1,test_scaffolds
CC(OC(=O)CCc1nnc(-c2ccsc2)o1)c1cccc(F)c1,test_scaffolds
CC(OC(=O)CCc1nc(-c2ccco2)no1)c1cccc(F)c1,test_scaffolds
CC(OC(=O)Cn1c(=O)[nH]c2ccccc21)c1cccc(F)c1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1csnn1,test_scaffolds
CN(Cc1ccncc1)C(=O)NCCCCN1CCOCC1,test_scaffolds
CCCC(=O)N1CCCC(C(=O)OCc2nc(C)no2)C1,test_scaffolds
Cc1c(C(=O)Nc2cn[nH]c2)nnn1-c1cccc(Br)c1,test_scaffolds
CN(Cc1cc(Cl)cc(Cl)c1)C(=O)c1cccn1C,test_scaffolds
CN(Cc1cc(Cl)cc(Cl)c1)C(=O)C(O)c1ccccc1,test_scaffolds
O=C(OCC1CCCO1)c1cnn(-c2cccc(Cl)c2)c1,test_scaffolds
Cc1ccc(-c2noc(CCC(=O)OCC3CCCCO3)n2)cc1F,test_scaffolds
Cc1cc(-c2noc(CCC(=O)OCC3CCCCO3)n2)ccc1F,test_scaffolds
CC(C)CCC(=O)N1CCN(Cc2ccc(F)c(F)c2)CC1,test_scaffolds
CC(CC(=O)OCC(=O)N1CCOCC1)c1ccc(F)cc1,test_scaffolds
CCN(C(=O)c1cc(C(C)=O)c[nH]1)C(C)c1cccc(OC)c1,test_scaffolds
Cc1ccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)s1,test_scaffolds
CN(CCc1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1,test_scaffolds
CC(C)(C)n1cc(C(=O)NCc2csc(-c3ccccc3)n2)cn1,test_scaffolds
CC(C)(C)C(NC(=O)c1nc2ccccc2c(=O)[nH]1)c1cccs1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(Cl)c2-n2cccn2)no1,test_scaffolds
CC(=O)NC1CCCN(C(=O)NCCCCOc2ccc(C)cc2)C1,test_scaffolds
CCC1CCC(NC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1,test_scaffolds
CCC1CCC(NC(=O)Nc2cc(C)on2)CC1,test_scaffolds
CCC(NC(=O)c1nc2ccccc2c(=O)[nH]1)c1cccs1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2ccccc2OCC(F)(F)F)c1,test_scaffolds
O=C(NCc1ccccc1)NCc1ccccc1OCC(F)(F)F,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCc3c(N)cccc32)cc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCc2c(N)cccc21,test_scaffolds
Cc1cccc(S(=O)(=O)N2CCc3c(N)cccc32)c1,test_scaffolds
Nc1cccc2c1CCN2S(=O)(=O)c1ccc(F)cc1,test_scaffolds
Nc1cccc2c1CCN2S(=O)(=O)c1ccccc1,test_scaffolds
CC(=O)NCC(=O)N1CCCC(C(=O)Nc2ccc(C)cn2)C1,test_scaffolds
COc1cc(CNC(=O)c2csnn2)ccn1,test_scaffolds
NC(=O)c1cccc(OCC(=O)Nc2cccc(-n3cnnc3)c2)c1,test_scaffolds
O=C(CNC(=O)NC1CCCCC1)NCc1nnc2n1CCCCC2,test_scaffolds
CC1COCCN1C(=O)NCCCC1CCCC1,test_scaffolds
CC(C)(C)C(=O)N1CCN(C(=O)NCC2Cc3ccccc3O2)CC1,test_scaffolds
CN(C)C(=O)N1CCN(C(=O)NCC2Cc3ccccc3O2)CC1,test_scaffolds
CN(CC1CC1)C(=O)NCCNS(=O)(=O)c1cccc(Cl)c1,test_scaffolds
CCN(Cc1ccc(OC)cc1)C(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
CC(c1cccc(Cl)c1)N(C)C(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
CC(c1ccccc1Cl)N(C)C(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
CN(C)C(=O)N1CCN(C(=O)NCCC2CCCCC2)CC1,test_scaffolds
CCOc1cc(OC2CCN(C(=O)OC(C)(C)C)C2)ncn1,test_scaffolds
CC(=O)NC1CCCN(C(=O)NCCC2CCCCC2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(Nc2cc(NC3CC3)ncn2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(Oc2cc(N)ncn2)C1,test_scaffolds
CN(Cc1cscn1)C(=O)c1ccc(OC(C)(C)C)cc1,test_scaffolds
COc1cc(OC2CCN(C(=O)OC(C)(C)C)C2)nc(SC)n1,test_scaffolds
CCN(CC)c1cc(OC2CCN(C(=O)OC(C)(C)C)C2)ncn1,test_scaffolds
O=C(C1COC2C=CC=CC2O1)N1CCC(O)C1,test_scaffolds
O=S(=O)(c1ccc(Cl)cc1Cl)N1CCC(O)C1,test_scaffolds
Cc1ccc(SC2CCN(C(=O)OC(C)(C)C)C2)nc1,test_scaffolds
Cc1ccnc(SC2CCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
CC1(C)C2CCC1(C)C(NC(=O)N1CCC(CC(N)=O)CC1)C2,test_scaffolds
O=C(CC1CCN(C(=O)NCC(F)(F)F)CC1)N1CCCC1,test_scaffolds
CC(=O)c1cccc(OCC(=O)N(C)Cc2cccs2)c1,test_scaffolds
COc1cc(C)ccc1OCC(=O)N1CC(C)CC(C)C1,test_scaffolds
COC(=O)Cc1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
Cc1ccc(CCCC(=O)NC(C)C(=O)N2CCOCC2)s1,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(=O)N(C)Cc1cccs1,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(=O)N1CCCC(C)C1,test_scaffolds
CC(C)COC1CCN(C(=O)NC(C)C2CCCO2)CC1,test_scaffolds
O=C(NC1CCCC(C(F)(F)F)C1)c1csnn1,test_scaffolds
CC1CCCCN1C(=O)COc1ccccc1Br,test_scaffolds
O=C(NCC(O)c1ccco1)c1cnn(-c2cccc(Cl)c2)c1,test_scaffolds
COC(=O)c1ccc(OCC(=O)N2CCCCC2C)cc1,test_scaffolds
O=C(Nc1cccc(C(=O)N2CCCC2c2ccc[nH]2)c1)c1ccco1,test_scaffolds
O=C(c1cccc2cc[nH]c12)N1CCCC1c1nnc2n1CCCCC2,test_scaffolds
O=C(NCC1CCCc2ccccc21)Nn1cnc2ccccc21,test_scaffolds
CC(NC(=O)N1CCC(CC(N)=O)CC1)C1CCCO1,test_scaffolds
Cn1nccc1CNC(=O)N1CCCN(CC(F)(F)F)CC1,test_scaffolds
CCOc1ccc(CC(=O)N(C)Cc2ccc(F)cc2)cc1,test_scaffolds
CCC(OC1CCCC(C)C1)C(=O)N1CCc2[nH]ncc2C1,test_scaffolds
CC(C)(C)C(=O)Nc1nc(CC(=O)N2CCc3[nH]ncc3C2)cs1,test_scaffolds
O=C(Nc1ccnn1C1CCCCC1)c1ccc2ccccc2n1,test_scaffolds
O=C(Nc1ccnn1C1CCCCC1)c1ccco1,test_scaffolds
Cc1cc2c(o1)CC(C)(C)CC2NC(=O)N(CCO)C1CC1,test_scaffolds
Cc1nc(CN2CCN(C(=O)NC(C)c3nncn3C)CC2)cs1,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(OC)c2OC)cc1F,test_scaffolds
COc1ccc(-c2n[nH]cc2C(=O)Nc2n[nH]c3ccccc23)cc1,test_scaffolds
Cc1cc(C)nc(N2CCC(C(=O)Nc3ccc4[nH]ccc4c3)CC2)n1,test_scaffolds
Cc1cc(C)nc(N2CCCC(C(=O)Nc3n[nH]c(C(C)C)n3)C2)n1,test_scaffolds
Cc1cc(NC(=O)CC2(Cn3cnnn3)CCCCC2)nn1C,test_scaffolds
Cn1cc(C(=O)Nc2n[nH]c(Cc3ccc(F)cc3)n2)c2ccccc21,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(OC)c(F)c2)c(OC)c1,test_scaffolds
CCn1cnnc1CNC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1,test_scaffolds
Cc1cc(C(=O)NCC(=O)N2CCOC(C)(C)C2)c(C)o1,test_scaffolds
COc1cccc2cc(C(=O)NCC(OC)c3ccccc3)oc12,test_scaffolds
COc1ccc2c(c1)c(C(=O)NCCc1ccncc1)cn2C,test_scaffolds
O=C(Nc1ccc(-n2cccc2)cc1)c1cccc2[nH]ccc12,test_scaffolds
CC(C)Cc1nc(NC(=O)C2CCCN(c3ncccn3)C2)n[nH]1,test_scaffolds
O=C(CCc1ncc(-c2ccccc2)o1)Nc1n[nH]c(C2CC2)n1,test_scaffolds
O=C(NCCc1ccncc1)C1(n2cnnn2)CCCCC1,test_scaffolds
O=C(CC1CC(=O)Oc2ccccc21)NCc1ccccn1,test_scaffolds
COCCn1ccc2c(C(=O)Nc3ccncc3)cccc21,test_scaffolds
Cc1cc(C)nc(N2CCCC(C(=O)Nc3cc(C)n(C)n3)C2)n1,test_scaffolds
Cn1ccc(NC(=O)CCc2nc(-c3ccc4cc[nH]c4c3)no2)n1,test_scaffolds
Cn1ccc(NC(=O)c2ccc3ccn(C)c3c2)n1,test_scaffolds
CC(C)OCc1ccccc1CNC(=O)C1CCc2cn[nH]c2C1,test_scaffolds
CCn1cc(NC(=O)CCCc2nnc3ccc(OC)nn23)c(C)n1,test_scaffolds
COc1ccc2nnc(CCCC(=O)Nc3c(C)nn(C)c3C)n2n1,test_scaffolds
O=C(Nc1ccc2c(c1)C(O)=Nc1cccnc1O2)c1ccsc1,test_scaffolds
COCCn1ccc2c(C(=O)NCCc3ccco3)cccc21,test_scaffolds
O=C(Cn1ccc2c(nnc3ccnn32)c1=O)NCCc1ccccc1,test_scaffolds
CC(C)Cn1cc(C(=O)NCc2ccccn2)c2ccccc2c1=O,test_scaffolds
CCn1cnnc1CNC(=O)Nc1ccc2c3c(cccc13)CC2,test_scaffolds
Cn1cc(NC(=O)Cn2ccc3c(cnc4ccnn43)c2=O)cn1,test_scaffolds
O=C(Nc1n[nH]c2cc(Br)ccc12)c1ccccn1,test_scaffolds
Cn1cc(NC(=O)COc2ccc3nc4n(c(=O)c3c2)CCC4)cn1,test_scaffolds
COc1cc(CCC(=O)Nc2c(C)nn(C(C)C)c2C)on1,test_scaffolds
CCN(CC)C(=O)CCCNC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
Cn1ccc(NC(=O)CCc2cn(C)c3ccccc23)n1,test_scaffolds
O=C(CCc1nc2ncccc2[nH]1)Nc1cccc2ncccc12,test_scaffolds
O=C(Nc1ccccn1)c1cc(-n2cnnn2)ccc1F,test_scaffolds
O=C(NCc1cccnc1)c1cc(-n2cnnn2)ccc1F,test_scaffolds
Cc1noc(C)c1CCC(=O)N1CCn2c(nnc2C(F)(F)F)C1,test_scaffolds
Cn1cnc2cc(NC(=O)C(c3ccccc3)n3cnnn3)ccc21,test_scaffolds
NC(=O)C1CCCN1C(=O)CCc1nc2ncccc2[nH]1,test_scaffolds
COc1cc(CCC(=O)Nc2cnn(C)c2)on1,test_scaffolds
Cc1cc(C)nc(N2CCCC(C(=O)Nc3nc[nH]n3)C2)n1,test_scaffolds
Cc1c(-c2c3c(O)nn(C(C)C)c3nc3[nH]c(=O)n(C)c23)cnn1C,test_scaffolds
Cc1cc(NC(=O)c2ccc3ccn(C)c3c2)nn1C,test_scaffolds
O=C(CCCn1cnc2ccccc2c1=O)Nc1n[nH]c2ccccc12,test_scaffolds
COCc1nnc(NC(=O)CCc2cc(OC)no2)s1,test_scaffolds
Cc1ccc(C)c(N(C)CC(=O)N(C)Cc2ccco2)c1,test_scaffolds
Cc1cccc(N(C)CC(=O)N(C)Cc2ccco2)c1C,test_scaffolds
Cc1cc(C)nc(NCC(=O)NC2CCOC(C)(C)C2)n1,test_scaffolds
O=C(CCc1nc2ccccc2[nH]1)NCC(O)CN1CCOCC1,test_scaffolds
CC(C)c1cc(C(=O)Nc2n[nH]c(C(C)C)n2)n(-c2ccccc2)n1,test_scaffolds
O=C(Nc1ccncc1)c1cc(-n2cnnn2)ccc1F,test_scaffolds
O=C(CCc1ccc2c(c1)CCO2)Nc1cccc(-c2nc[nH]n2)c1,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)c2ccc3nnnn3c2)CC1,test_scaffolds
CC(NC(=O)N1CCC(CO)CC1)C1CCCO1,test_scaffolds
CCCn1cc(NC(=O)CCc2cc(OC)no2)c(C)n1,test_scaffolds
CCC(=O)Nc1ccc(Cl)c(NC(=O)NC(C)C2CCCO2)c1,test_scaffolds
COCCN(Cc1ccco1)C(=O)NC(C)C1CCCO1,test_scaffolds
O=C(Cn1ccc2c(cnc3ccnn32)c1=O)NCCc1ccccc1,test_scaffolds
CC(NC(=O)N1CCC(C(=O)N(C)C)CC1)C1CCCO1,test_scaffolds
Cn1cc(CCC(=O)NCC2CCCO2)c2ccccc21,test_scaffolds
CC(NC(=O)Nc1ccc(N(C)C(C)C)c(F)c1)C1CCCO1,test_scaffolds
CCC1CCCN(C(=O)NC(C)C2CCCO2)C1,test_scaffolds
CC(NC(=O)N1CCC(C(=O)N(C)C(C)C)CC1)C1CCCO1,test_scaffolds
CCCCCNC(=O)C1CCN(C(=O)NC(C)C2CCCO2)CC1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)NC(C)C2CCCO2)C1,test_scaffolds
O=C(Nc1cccc(-c2nc[nH]n2)c1)c1n[nH]c2ccccc12,test_scaffolds
COc1cc(CCC(=O)Nc2ccc3cc[nH]c3c2)on1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2cc(-c3cccs3)nn2C)c1,test_scaffolds
Cc1c(-c2nnc3sc(-c4cnccn4)nn23)cnn1C,test_scaffolds
COCCn1cc(CCC(=O)Nc2cccnc2)c2ccccc21,test_scaffolds
COc1ccc2cc(NC(=O)Cc3cc(F)c(F)cc3F)cnc2c1,test_scaffolds
Cn1ccc2c(C(=O)NCCCc3nc4ccccc4[nH]3)cccc21,test_scaffolds
O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1ccc2[nH]ccc2c1,test_scaffolds
Cn1cc(-c2nnc3sc(-c4cnccn4)nn23)cn1,test_scaffolds
COCCn1ccc2c(C(=O)Nc3ccc4c(c3)ncn4C)cccc21,test_scaffolds
COC(=O)c1sc(=NC(=O)C2CC(=O)N(CC(C)C)C2)[nH]c1C,test_scaffolds
O=C(Nc1ccc2nc(C3CC3)[nH]c2c1)c1cccnc1,test_scaffolds
COCCn1cc(CCC(=O)Nc2cc(C)n(C)n2)c2ccccc21,test_scaffolds
Cc1cc(C)nc(N2CCCC(C(=O)NCCc3ccccn3)C2)n1,test_scaffolds
Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N=c1[nH]cc[nH]1,test_scaffolds
O=C(NCCn1cnc2ccccc2c1=O)c1cccc2[nH]ccc12,test_scaffolds
COc1cc(CCC(=O)Nc2nnc(CC(C)C)s2)on1,test_scaffolds
Cn1nc(-c2cccc(Cl)c2)cc1C(=O)NCC1CCOCC1,test_scaffolds
COC(=O)CC(c1ccsc1)c1c(O)n[nH]c1C,test_scaffolds
Cc1nn(C)cc1-c1c2c(O)nn(C(C)C)c2nc2[nH]c(=O)n(C)c12,test_scaffolds
CC(C)Cc1nc(NC(=O)c2ccc(Nc3ncccn3)cc2)n[nH]1,test_scaffolds
O=C(N=c1[nH]cc[nH]1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1,test_scaffolds
O=C(Nc1ccc(F)c(F)c1F)c1ccc2nnnn2c1,test_scaffolds
Cn1ccc2c(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)cccc21,test_scaffolds
Cc1csc2ncc(C(=O)Nc3cc(F)c(F)c(F)c3)c(=O)n12,test_scaffolds
Cn1cnc2cc(NC(=O)c3cccc4c3ccn4C)ccc21,test_scaffolds
O=C(N=c1[nH]cc[nH]1)c1cnn(-c2ccccc2)c1-n1cccc1,test_scaffolds
O=C(Cn1ccc2cc(OCc3ccccc3)ccc21)N=c1[nH]cc[nH]1,test_scaffolds
O=C(CCCCCNc1ncccn1)N1CCCC1,test_scaffolds
Cn1nc(-c2cccs2)cc1C(=O)Nc1nc2c(s1)CCC2,test_scaffolds
Cc1nnsc1-c1nnc2sc(-c3c(Cl)cnn3C)nn12,test_scaffolds
CC(C)CCC(=O)N1CCN(Cc2cnn(-c3ccccc3)n2)CC1,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1cccc2nonc12,test_scaffolds
CC(C)n1nc(O)c2cc3oc4cc(O)ccc4c3nc21,test_scaffolds
Cc1nc(C)c(C(=O)Nc2ccc3nc(C(C)C)[nH]c3c2)s1,test_scaffolds
Cc1nn(C(C)C)c(C)c1NC(=O)Cc1ccc2c(c1)OCC2,test_scaffolds
Cn1cc(CCC(=O)NCc2nnc3ccccn23)c2ccccc21,test_scaffolds
O=C(CC1(Cn2cnnn2)CCCCC1)NCCN1CCOCC1,test_scaffolds
Cc1cc(C)nc(N2CCCC(C(=O)Nc3ccn(C)n3)C2)n1,test_scaffolds
COc1cc(CCC(=O)Nc2nc(-c3cccnc3)cs2)on1,test_scaffolds
Cc1cc(NC(=O)CCc2cn(C)c3ccccc23)nn1C,test_scaffolds
COCCn1cc(CC(=O)Nc2ccncc2)c2ccccc21,test_scaffolds
Cn1nnc(-c2cccc(NC(=O)Cc3cc(F)c(F)cc3F)c2)n1,test_scaffolds
COCCn1cc(CCC(=O)Nc2ccn(C)n2)c2ccccc21,test_scaffolds
COc1cc2c(cc1OC)CN(C(=O)c1ccc3nnnn3c1)CC2,test_scaffolds
O=C(CC1NC(=O)c2ccccc21)Nc1ccccn1,test_scaffolds
Cc1nc2ccccc2c(=O)n1CCNC(=O)c1cccc2[nH]ccc12,test_scaffolds
Cn1ccc(NC(=O)CC2(Cn3cnnn3)CCCCC2)n1,test_scaffolds
COCCn1ccc2c(C(=O)NCCN3CCOCC3)cccc21,test_scaffolds
Cn1ccc2c(C(=O)NCCN3CCOCC3)cccc21,test_scaffolds
Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)Nc3nccs3)nc21,test_scaffolds
COc1ccc(NC(=O)c2cccc(Nc3nc(C)cc(C)n3)c2)cn1,test_scaffolds
COc1c(C(=O)NCc2ccnn2C)sc(C)c1Br,test_scaffolds
CC(C)n1nnc(-c2ccc(C(=O)NCCc3ccncc3)cc2)n1,test_scaffolds
COc1ccc(NC(=O)CCNc2nc(C)cc(C)n2)cn1,test_scaffolds
COc1ccc(NC(=O)CCc2cn(C)c3ccccc23)cn1,test_scaffolds
Cc1csc2ncc(C(=O)Nc3nncs3)c(=O)n12,test_scaffolds
Cc1cc(C)n(-c2cccc(C(=O)N3CCc4ccccc4C3)c2)n1,test_scaffolds
Cc1nnnn1-c1ccc(C(=O)NCCc2ccncc2)cc1,test_scaffolds
COc1cc(CCC(=O)Nc2nncs2)on1,test_scaffolds
Cn1cccc1CNC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C,test_scaffolds
CC(C)n1nc(O)c2c(-c3cnn(C)c3)c3c(nc21)[nH]c(=O)n3C,test_scaffolds
O=C(NCCc1ccncc1)c1ccc(-n2cnnn2)cc1,test_scaffolds
Cn1cc(CCCC(=O)NCCc2ccccn2)c2ccccc21,test_scaffolds
CCCC(=O)N1CCCC(C(=O)N(C)Cc2ccc(O)cc2)C1,test_scaffolds
CCC(=O)N1CCCN(C(=O)Nc2ccc3c(c2)CCC3)CC1,test_scaffolds
CCCNC(=O)CCNC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CC(C)CCN(C)C(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
Cc1ccc(CCCC(=O)Nc2sccc2S(C)(=O)=O)s1,test_scaffolds
Cn1cc(NC(=O)N2CCCC2C2CCCC2)cn1,test_scaffolds
CN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)Nc1cnn(C)c1,test_scaffolds
CN(CCCNC(=O)Nc1cnn(C)c1)c1ccccc1F,test_scaffolds
Cn1cc(NC(=O)NCc2cccc(COc3ccccc3)c2)cn1,test_scaffolds
CCC(CC)C(NC(=O)Nc1cnn(C)c1)c1cccs1,test_scaffolds
Cn1cc(NC(=O)N(CC2CCCCC2)C2CC2)cn1,test_scaffolds
Cc1ccc(C(=O)C2CCN(C(=O)Nc3cnn(C)c3)CC2)cc1,test_scaffolds
COCCn1cc(NC(=O)NCC2(c3ccc(F)cc3)CC2)cn1,test_scaffolds
CC1COCCN1C(=O)NCC1(c2ccc(F)cc2)CC1,test_scaffolds
CC1(C)CN(C(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,test_scaffolds
O=C(NCC1(c2ccc(F)cc2)CC1)N1CCOCC1,test_scaffolds
O=C(NCC1(c2ccc(F)cc2)CC1)Nn1cnc2ccccc21,test_scaffolds
CN(C)C(=O)CCNC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
NS(=O)(=O)CCNC(=O)Nc1cccc2cccnc12,test_scaffolds
CCCNC(=O)CCNC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
Cc1nc2ccc(NC(=O)N(C)CCC(C)C)cc2o1,test_scaffolds
Cc1ccccc1OCCNC(=O)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NCCOc2ccccc2C)cc1,test_scaffolds
CCC(=O)N1CCCN(C(=O)Nc2ccccc2-n2cccn2)CC1,test_scaffolds
COC(=O)c1n[nH]c2ccc(NC(=O)CCn3ccccc3=O)cc12,test_scaffolds
COC(=O)c1n[nH]c2ccc(NC(=O)C(OC)c3ccccc3)cc12,test_scaffolds
COC(=O)c1n[nH]c2ccc(NC(=O)c3cn4cccnc4n3)cc12,test_scaffolds
CCn1cc(NC(=O)c2cccc(-c3csc(C)n3)c2)cn1,test_scaffolds
CCC1CCC(NC(=O)Nc2cc(C(=O)N(C)C)ccc2OC)CC1,test_scaffolds
CCC1CCCCC1NC(=O)Nc1cc(C(=O)N(C)C)ccc1OC,test_scaffolds
COc1ccc(C(=O)N(C)C)cc1NC(=O)N(C)C1CCCCC1,test_scaffolds
CCC1CCCCC1NC(=O)Nc1cccc(OCC(=O)N(C)C)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)NC2CCC(O)CC2)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)N(CCO)C2CC2)cc1Cl,test_scaffolds
CNC(=O)c1ccc(NC(=O)N(C)C2CCCCC2)cc1Cl,test_scaffolds
CCOc1ccc(NC(=O)NCC(O)c2ccc(F)cc2)cc1F,test_scaffolds
O=C(NC1CC2CC1C1CCCC21)c1csnn1,test_scaffolds
O=C(Nc1ccc(N2CCCCC2)cn1)c1cnns1,test_scaffolds
CC(C)(C)c1nnc(NC(=O)NCCNC(=O)c2cccnc2)s1,test_scaffolds
CC(C)(C)c1nnc(NC(=O)NCCN2CCOCC2)s1,test_scaffolds
CCCOc1ccc(NC(=O)N(CCO)C2CC2)c(C)c1,test_scaffolds
CCCCOc1ccccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
CCCCOc1ccccc1NC(=O)NCC1CCCO1,test_scaffolds
COc1ccc(NC(=O)NCC(O)c2ccc(F)cc2)cc1C,test_scaffolds
Cc1cc(C(=O)NCC(=O)N2CC(C)c3ccccc32)c(C)o1,test_scaffolds
O=C(Nc1cccc(C(=O)NCc2cc3ccccc3o2)c1)NC1CC1,test_scaffolds
CC1CN(C2CCN(C(=O)NC3CCCCC3)CC2)CCO1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)NCc2ccc3c(c2)CCC3)CC1,test_scaffolds
CC1CN(C2CCN(C(=O)NCc3ccccn3)CC2)CCO1,test_scaffolds
O=C(NCCS(=O)(=O)NCc1ccccc1)Nc1ccccn1,test_scaffolds
CC1CN(C2CCN(C(=O)NCc3ccncc3)CC2)CCO1,test_scaffolds
CC1CN(C2CCN(C(=O)NC3CCC(O)CC3)CC2)CCO1,test_scaffolds
O=C(NCCc1ccccn1)Nc1cnn(Cc2ccccc2)c1,test_scaffolds
CC1CN(C2CCN(C(=O)NC3CCCCC3C)CC2)CCO1,test_scaffolds
CC1CN(C2CCN(C(=O)NCCOc3ccccc3)CC2)CCO1,test_scaffolds
CC1CN(C2CCN(C(=O)NC(C)c3ccncc3)CC2)CCO1,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)NCCC2CC3CCC2C3)CC1,test_scaffolds
O=C(NCCC1CC2CCC1C2)Nc1cccc(N2CCOC2=O)c1,test_scaffolds
CN(C)C(=O)N1CCN(C(=O)NCCC2CC3CCC2C3)CC1,test_scaffolds
C#CCNC(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
C#CCNC(=O)N1CCCC(C(=O)Nc2ccc(Cl)cn2)C1,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)C(C)Sc1ccccc1,test_scaffolds
COC(=O)c1ccsc1NC(=O)c1cnn(-c2ccccn2)c1C,test_scaffolds
COC(=O)c1ccsc1NC(=O)c1ccsc1,test_scaffolds
COC(=O)c1ccsc1NC(=O)CCCc1cccs1,test_scaffolds
CCOC(=O)c1ccc(CNC(=O)c2cc(C)n[nH]2)o1,test_scaffolds
CCOC(=O)c1ccc(CNC(=O)c2ccon2)o1,test_scaffolds
CCOC(=O)c1ccc(CNC(=O)c2cc(C)on2)o1,test_scaffolds
CCC(=O)N1CCCN(C(=O)NCCN(C)c2ccccc2)CC1,test_scaffolds
O=C(Nc1cnn(Cc2ccccc2)c1)NC1CCc2ccccc21,test_scaffolds
COc1cc(CNC(=O)N2CCC(N3CCOC(C)C3)CC2)ccn1,test_scaffolds
O=C(NCC1(c2ccccc2)CCC1)c1n[nH]c(=O)[nH]1,test_scaffolds
CC(NC(=O)c1n[nH]c(=O)[nH]1)c1ccc(-c2ccccc2)cc1,test_scaffolds
CC(C)COC1CCN(C(=O)NCCCn2cccn2)CC1,test_scaffolds
NS(=O)(=O)CCNC(=O)c1ccnc2ccccc12,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)NCCS(N)(=O)=O,test_scaffolds
NS(=O)(=O)CCNC(=O)c1occc1CSc1ccccc1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)NCCS(N)(=O)=O,test_scaffolds
Cc1cccc(NC(=O)C2CCCN(C(=O)NCCCC(C)C)C2)n1,test_scaffolds
O=C(NCCNC(=O)N1CCCC1C1CCCC1)c1cccnc1,test_scaffolds
CCC(=O)N1CCCN(C(=O)NCC(C)N(C)c2ccccc2)CC1,test_scaffolds
CC(CC#N)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CC(CC#N)N1CCN(C(C)c2ccccc2Cl)CC1,test_scaffolds
CC(CC#N)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
COc1cccc(CNC(=O)NC(C)c2ccc(NC(N)=O)cc2)c1,test_scaffolds
Cc1occc1C(=O)NC(C)c1noc(-c2ccc(Cl)cc2)n1,test_scaffolds
O=C(CNC(=O)N1CCCC1C1CCCC1)N1CCCCC1,test_scaffolds
NC(=O)c1cccc(CNC(=O)N2CCCC2C2CCCC2)c1,test_scaffolds
CCn1c(C)cc(C(=O)Nc2ccccc2-n2ccnc2)c1C,test_scaffolds
NC(=O)c1cccc(OCC(=O)N2CCCC(O)C2)c1,test_scaffolds
O=C(NCC(=O)N1CCN(CCO)CC1)NC1CCCCC1,test_scaffolds
CC1CN(C2CCN(C(=O)NCCCC3CCCC3)CC2)CCO1,test_scaffolds
CCN(C(=O)c1cn(Cc2ccccn2)nn1)c1ccccc1C,test_scaffolds
Cc1cc(C(=O)NCCCc2cc(N)n(-c3ccccc3)n2)[nH]n1,test_scaffolds
CC1CN(C2CCN(C(=O)NC(C)C3CCCO3)CC2)CCO1,test_scaffolds
CCC(=O)N1CCCN(C(=O)NC(C)C2CCCO2)CC1,test_scaffolds
Cc1ccc(NC(=O)C2CCCN2C(=O)Nc2ccccc2)nc1,test_scaffolds
CC(NC(=O)c1ccc2[nH]ccc2c1)c1noc(Cc2ccccc2)n1,test_scaffolds
Cc1ccc(C(=O)NC(C)c2noc(Cc3ccccc3)n2)c(=O)[nH]1,test_scaffolds
O=C(NCC1Cc2ccccc2O1)c1n[nH]c(=O)[nH]1,test_scaffolds
O=C(NCCCc1nc2ccccc2s1)c1n[nH]c(=O)[nH]1,test_scaffolds
O=C(NCc1cccnc1Oc1cccc(F)c1)c1n[nH]c(=O)[nH]1,test_scaffolds
O=C(NCc1cccc(OCc2ccccn2)c1)c1n[nH]c(=O)[nH]1,test_scaffolds
CCC1CCC(NC(=O)Nc2cc(OC)c(OC)c(OC)c2)CC1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(F)c(Br)c2)cs1,test_scaffolds
CCC1CCC(NC(=O)Nc2ccc(OC)c(OC)c2)CC1,test_scaffolds
NC(=O)c1cc(NC(=O)c2cc(-c3cccs3)n[nH]2)ccc1F,test_scaffolds
CN(C)c1ncccc1C(=O)Nc1ccc2c(c1)CCC(=O)N2,test_scaffolds
CC(C)COCCNC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CCC1CCC(NC(=O)Nc2ccc(S(C)(=O)=O)cc2)CC1,test_scaffolds
CN(C)C(=O)c1ccccc1NC(=O)c1cc(-c2cccs2)n[nH]1,test_scaffolds
CC(C)n1nccc1NC(=O)N(Cc1ccc(Cl)cc1)C1CC1,test_scaffolds
Cn1cccc1C(=O)Oc1ccc(OCc2ccncc2)cc1,test_scaffolds
Cc1noc(NC(=O)CCC(=O)c2ccccc2)n1,test_scaffolds
CSc1ccc(C)c(C(=O)Oc2cccc(S(C)(=O)=O)c2)c1,test_scaffolds
Cc1noc(NC(=O)CNC(=O)c2cccc(Cl)c2)n1,test_scaffolds
Cc1ccc(C)c(C(=O)CCC(=O)Nc2nc(C)no2)c1,test_scaffolds
O=C(CNC(=O)Nc1cnn(Cc2ccccc2)c1)Nc1ccccc1,test_scaffolds
O=C(CCCC(=O)N1CCOc2ccccc21)c1ccc(F)cc1,test_scaffolds
Cn1cc(NC(=O)NC(c2cccs2)C(C)(C)C)cn1,test_scaffolds
Cc1ccc(C(=O)N2CCN(C(=O)Nc3cnn(C)c3)CC2)cc1F,test_scaffolds
COc1ccc(C(=O)NCCNC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
CCC1CCC(NC(=O)Nc2ccc(NC(C)=O)cc2)CC1,test_scaffolds
CCC1CCC(NC(=O)Nc2cccc(NC(C)=O)c2)CC1,test_scaffolds
CCC1CCC(NC(=O)Nc2cc(NC(C)=O)ccc2OC)CC1,test_scaffolds
CCC1CCC(NC(=O)Nc2ccc(C(N)=O)cc2)CC1,test_scaffolds
CN(CCc1ccccc1)C(=O)Nc1ccc(CC#N)cc1,test_scaffolds
N#CCc1ccc(NC(=O)NCCc2c(F)cccc2F)cc1,test_scaffolds
CCC1CCC(NC(=O)Nc2cccc(C(=O)NC3CC3)c2)CC1,test_scaffolds
CCC1CCC(NC(=O)Nc2ccc(C(=O)NC3CC3)cc2)CC1,test_scaffolds
CN(CC1CC1)C(=O)Nc1ccc(NC(=O)C2CC2)cc1,test_scaffolds
Cn1cc(CCCn2nnc(-c3cccc(C(F)(F)F)c3)n2)cn1,test_scaffolds
Cn1cc(CCCn2nnc(-c3ccc(Br)cc3)n2)cn1,test_scaffolds
Cn1cc(CCCSc2ncn(-c3ccccc3)n2)cn1,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1ccccc1Br,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1cc(Cl)cc(Cl)c1,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1ccc(F)c(F)c1F,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1cccc(Cl)c1Cl,test_scaffolds
COCCn1nc(C)c(NC(=O)C2CC2c2ccccc2C)c1C,test_scaffolds
COCCn1nc(C)c(NC(=O)c2cscc2C)c1C,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1cc(Cl)ccc1F,test_scaffolds
COCCn1cc(NC(=O)c2cc(-c3csc(C)n3)c[nH]2)cn1,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cn1,test_scaffolds
COCCn1cc(NC(=O)Cc2csc(-c3cccnc3)n2)cn1,test_scaffolds
COCCn1nc(C)c(NC(=O)CCc2ccccc2)c1C,test_scaffolds
COCCn1cc(NC(=O)c2ccsc2-n2c(C)ccc2C)cn1,test_scaffolds
CC(=O)Nc1cc(NC(=O)c2c(C)nn3cccnc23)ccc1F,test_scaffolds
CCC(=O)N1CCCCC1C(=O)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
CCC(=O)N1CCCCC1C(=O)N(C)CC(=O)Nc1ccc(C)cc1,test_scaffolds
Cc1ccc(C(=O)NC(C)c2ccc(-c3ccccc3)cc2)c(=O)[nH]1,test_scaffolds
CN(C)C(=O)COc1cccc(CNC(=O)c2ccc[nH]2)c1,test_scaffolds
COCCn1nc(C)c(NC(=O)C2CC3CCC2C3)c1C,test_scaffolds
CCC1CCC(NC(=O)Nc2ccc(F)c(NC(C)=O)c2)CC1,test_scaffolds
Cc1nc2ccc(NC(=O)NCCOCC(C)C)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)N(C)CC3CC3)cc2o1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(C)CCc2ccccc2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCCc2c(F)cccc2F)c1C,test_scaffolds
CCC1CCC(NC(=O)Nc2cccc(NC(C)=O)c2C)CC1,test_scaffolds
CCC1CCC(NC(=O)Nc2cc(NC(C)=O)ccc2F)CC1,test_scaffolds
CC(=O)NC1CCCN(C(=O)Nc2ccc3c(c2)CCC(=O)N3)C1,test_scaffolds
CCNC(=O)COc1ccc(NC(=O)NC2CCC(CC)CC2)cc1,test_scaffolds
CCC1CCC(NC(=O)Nc2ccc(OCC(=O)N(C)C)cc2)CC1,test_scaffolds
CCNC(=O)COc1cccc(NC(=O)NC2CCC(CC)CC2)c1,test_scaffolds
CCC1CCC(NC(=O)Nc2cccc(C(=O)NC)c2C)CC1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)N(C)CCc2ccccc2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NCCc2c(F)cccc2F)cc1,test_scaffolds
CCC1CCC(NC(=O)Nc2ccc(CC(=O)NC)cc2)CC1,test_scaffolds
CC(=O)NC1CCCN(C(=O)Nc2cccc(Cn3cccn3)c2)C1,test_scaffolds
COCc1cccc(NC(=O)NCCc2c(F)cccc2F)c1,test_scaffolds
CCC1CCC(NC(=O)Nc2cccc(CN(C)C(C)=O)c2)CC1,test_scaffolds
CCC1CCC(NC(=O)Nc2cccc(CN(CC)C(C)=O)c2)CC1,test_scaffolds
CCC1CCC(NC(=O)Nc2ccc(OCC(N)=O)cc2)CC1,test_scaffolds
CCC1CCC(NC(=O)Nc2ccccc2CC(N)=O)CC1,test_scaffolds
CCC1CCC(NC(=O)Nc2ccc(NC(C)=O)c(OC)c2)CC1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)N(C)C2CCCC(C)C2)cc1,test_scaffolds
CN(C)C(=O)COc1cccc(NC(=O)N(C)C2CCCCC2)c1,test_scaffolds
COC(=O)Nc1ccc(NC(=O)N(Cc2ccccc2)C2CC2)cc1,test_scaffolds
Cc1nn2cccnc2c1C(=O)N(C)CCOc1ccccc1,test_scaffolds
Cc1ccccc1OCCN(C)C(=O)c1c(C)nn2cccnc12,test_scaffolds
COc1c(C(=O)Nc2nnc(C)s2)sc(C)c1Br,test_scaffolds
Cc1c(C(C)NC(=O)c2ccc[nH]2)oc2ccccc12,test_scaffolds
CNc1snc(C)c1C(=O)NC(C)c1oc2ccccc2c1C,test_scaffolds
O=C(NC1CCCC1)c1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
CCOc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1Cl,test_scaffolds
CCCC1CC1C(=O)N(C)Cc1cccc(C(N)=O)c1,test_scaffolds
Cc1ccc(CC(=O)NCc2ccnc(-n3cccn3)c2)cn1,test_scaffolds
Cc1cc(C)n(CC(C)NC(=O)c2ccc(O)c(Cl)c2)n1,test_scaffolds
CN(C(=O)Nc1ccccc1OCCC(N)=O)C1CCCCC1,test_scaffolds
COc1ccc(CC(=O)OCC#Cc2ccccc2)cc1OC,test_scaffolds
O=C(NCCCOC1CCCCC1)c1cccc2[nH]ccc12,test_scaffolds
O=C(NCc1ccc(N2CCCC2=O)cc1)c1cccc2[nH]ccc12,test_scaffolds
Cc1c(NC(=O)c2cc(-c3cccs3)n[nH]2)cccc1C(N)=O,test_scaffolds
O=C(Nc1ccc2oc(C3CC3)nc2c1)c1cccc2[nH]ccc12,test_scaffolds
Cc1cccc(C(=O)NCCN2CCN(c3ncccn3)CC2)c1O,test_scaffolds
Cn1c(C2CC2)nnc1S(=O)(=O)CC1CCCO1,test_scaffolds
Cc1ccc(NC(=O)CS(=O)(=O)c2ncccc2Cl)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Nc2cnn(C)c2)c1C,test_scaffolds
CN(C)C(=O)COc1ccc(NC(=O)Nc2cnn(C)c2)cc1,test_scaffolds
Cc1nc(CNC(=O)c2sc(C3CCCC3)nc2C)oc1C,test_scaffolds
CCNC(=O)c1ccc(C)c(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CN(C)c1ncccc1NC(=O)Cc1ccc(NC(=O)C2CC2)cc1,test_scaffolds
CC1CCCC(N(C)C(=O)Nc2ccc(C(=O)NC(C)C)cc2)C1,test_scaffolds
COc1cc(OC)c(CNC(=O)c2ccc[nH]2)c(OC)c1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)NCCOc3ccccc3)c2n1,test_scaffolds
Cc1cccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)c1,test_scaffolds
COc1cccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)c1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3ccc(C)c(C)c3)c2n1,test_scaffolds
Cc1ccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)c1,test_scaffolds
CC1CCN(C(=O)C2CCC(C(N)=O)CC2)C2CCCCC12,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3ccc(OC(F)F)cc3)c2n1,test_scaffolds
CCOc1ncccc1C(=O)N1CCC(N(C)c2ccccc2)CC1,test_scaffolds
CN(c1ccccc1)C1CCN(C(=O)C2CCC(C(N)=O)CC2)CC1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)NC(C)CCc3ccccc3)c2n1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)NC3CCCC3)c2n1,test_scaffolds
Cc1cccc(OCCNC(=O)c2c(C)nn3c(C)cc(C)nc23)c1,test_scaffolds
O=S(=O)(c1ccc(Cl)c2ncccc12)N1CCCC1,test_scaffolds
COc1ncccc1C(=O)N1CCC(Nc2ccccc2)CC1,test_scaffolds
O=C(Cc1ccccc1)Nc1cc(NC(=O)c2ccc[nH]2)ccc1F,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)Nc2cn[nH]c2)c1,test_scaffolds
O=C(Nc1cn[nH]c1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(Nc1cn[nH]c1)c1cnn(-c2ccc(F)cc2)c1-n1cccc1,test_scaffolds
O=C(Nc1cn[nH]c1)C1(c2ccc(Br)cc2)CCC1,test_scaffolds
O=C(Nc1cn[nH]c1)C1(c2ccc(F)cc2)CCC1,test_scaffolds
Cc1sc(-n2cccc2)c(C(=O)Nc2cn[nH]c2)c1C,test_scaffolds
Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)Nc3cn[nH]c3)c12,test_scaffolds
CC(NC(=O)Nc1ccccc1)C(=O)Nc1cn[nH]c1,test_scaffolds
Cc1cc(C)cc(C2(C(=O)Nc3cn[nH]c3)CCC2)c1,test_scaffolds
O=C(CNC(=O)NC1CCCCC1)Nc1cn[nH]c1,test_scaffolds
CN(Cc1cc(Cl)cc(Cl)c1)C(=O)c1ccc[nH]1,test_scaffolds
Cc1cc(C)c(C(=O)NC2CCN(c3cccc(Cl)c3)C2)c(=O)[nH]1,test_scaffolds
Cc1ccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)c(O)c1,test_scaffolds
COc1cc(-c2ccccc2)sc1C(=O)N(C)CC(=O)N(C)C,test_scaffolds
CCCc1c(C(=O)N2CCC2)[nH]c(C)c1C(=O)OC,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3ccccc3O)c2n1,test_scaffolds
Cc1cc(NC(=O)c2cc3c(cc2O)OCO3)ccn1,test_scaffolds
O=C1CSc2ccc(NC(=O)Nc3ccccn3)cc2N1,test_scaffolds
CC(C)(C)C(=O)N1CCN(C(=O)Nc2ccccn2)CC1,test_scaffolds
CN(C)C(=O)N1CCN(C(=O)Nc2ccccn2)CC1,test_scaffolds
O=C(CSc1nncs1)Nc1nc(-c2cccnc2)cs1,test_scaffolds
O=C(c1cn2cccnc2n1)N1CCC(c2nnc3ccccn23)CC1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3ccc(C)c(Cl)c3)c2n1,test_scaffolds
Cn1nc(C(C)(C)C)cc1C(=O)N1CCC(NS(C)(=O)=O)CC1,test_scaffolds
COc1ccc(CNc2cccc(NC(=O)C3CC3)c2)cc1F,test_scaffolds
CCOCc1ccccc1CNCc1cc2ccccc2[nH]c1=O,test_scaffolds
COCc1ccccc1CNCc1cc2ccccc2[nH]c1=O,test_scaffolds
Cc1cc(NC(=O)NCc2ccc(CN3CCCC3=O)cc2)n(C)n1,test_scaffolds
Cc1ccc(C(=O)N(C)c2cccnc2N(C)C)s1,test_scaffolds
CCOc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1Cl,test_scaffolds
O=C(Nc1ccc(OC(F)F)c(F)c1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CCOc1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)c(C)c1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1,test_scaffolds
O=C(c1cccc2[nH]ccc12)N1CCCC1Cc1ccccc1,test_scaffolds
Cc1nc(CN2CCN(C(=O)c3cccc4[nH]ccc34)CC2)cs1,test_scaffolds
CC(C)N(Cc1cccnc1)C(=O)c1cccc2[nH]ccc12,test_scaffolds
N#CCCN(CCN1CCOCC1)C(=O)c1cccc2[nH]ccc12,test_scaffolds
NC(=O)CNC(=O)c1ccc(-c2ccccc2F)s1,test_scaffolds
O=C(NC1c2ccccc2CC1O)c1ccc(Cl)cn1,test_scaffolds
COCC(C)(NC(=O)C1CCCN(C(=O)C2CC2)C1)c1ccccc1,test_scaffolds
COCC(C)(NC(=O)CCc1ccccn1)c1ccccc1,test_scaffolds
Cc1c(CNCCc2c(F)cccc2F)cc(C#N)n1C,test_scaffolds
CCC(NC(=O)Nc1cnn(CC2CCCO2)c1)c1cccs1,test_scaffolds
CCC(OC1CCCC(C)C1)C(=O)NCc1c(C)noc1C,test_scaffolds
Cc1ccc(NC(=O)C2CC2)cc1NCc1cccc(C#N)c1,test_scaffolds
CC(=O)Nc1ccc(NCc2c[nH]nc2-c2ccc(F)cc2)cc1,test_scaffolds
Cn1cc(CNc2ccccc2)c(-c2ccc3c(c2)OCCCO3)n1,test_scaffolds
Cc1cccc(NCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)c1,test_scaffolds
Cc1cccc(NCc2c[nH]nc2-c2ccc3c(c2)OCCO3)c1,test_scaffolds
CC(=O)Nc1cccc(NCc2c(F)cccc2N2CCCC2)c1,test_scaffolds
CC(=O)Nc1cccc(NCc2c[nH]nc2-c2ccc(F)cc2)c1,test_scaffolds
CC1CN(C(=O)NCc2cccc(Cn3cccn3)c2)c2ccccc21,test_scaffolds
CC1Cc2ccccc2N1C(=O)NCc1cccc(Cn2cccn2)c1,test_scaffolds
CCN(CC)C(=O)Cc1ccc(NCc2ccco2)cc1,test_scaffolds
O=C1CCCN1Cc1ccc(NCc2ccccn2)cc1,test_scaffolds
CC(=O)N(C)Cc1cccc(NCc2c[nH]nc2-c2ccc(C)cc2)c1,test_scaffolds
CCN(Cc1cccc(NCc2ccc(C)o2)c1)C(C)=O,test_scaffolds
CCN(Cc1cccc(NCc2c[nH]nc2-c2ccccc2)c1)C(C)=O,test_scaffolds
CN(Cc1nnc(-c2cccs2)o1)Cc1nnc2ccccn12,test_scaffolds
CCCn1c(-c2ccc(-n3cncn3)cc2)nc2c(F)cccc21,test_scaffolds
CC(=O)c1cccc(OC(=O)C2CCC(C(N)=O)CC2)c1,test_scaffolds
CC(OCc1ccccc1)C(=O)Oc1cccc(N2CCCC2=O)c1,test_scaffolds
CC(=O)N1CCCN(C(=O)NCCOc2ccc3c(c2)CCC3)CC1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)c2csc3c2CCC(C)C3)n1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)c2ccc3c(c2)NC(=O)CO3)n1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)CCCNC(=O)c2ccsc2)n1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)Cn2c(=O)n(C)c3ccccc32)n1,test_scaffolds
CCOC(=O)CNC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)Cn2c(=O)[nH]c3ccccc32)n1,test_scaffolds
CCCNC(=O)CCNC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1,test_scaffolds
O=C(CCc1ccncc1)N1CCCC1CCc1ccccc1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)c2cc(-c3cccs3)n[nH]2)c1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)c2ccc(OC(C)C)nc2)n1,test_scaffolds
COCCn1nc(C)c(NC(=O)Nc2ccc(Cl)cc2F)c1C,test_scaffolds
CCc1cccc(NC(=O)Nc2c(C)nn(CCOC)c2C)c1,test_scaffolds
Cc1ccc(Cn2nccc2NC(=O)c2scnc2C)o1,test_scaffolds
O=C(Nc1ccc(OC(F)F)c(F)c1)c1ccc(-n2cncn2)cc1,test_scaffolds
O=C(CCOCc1ccccc1)Oc1ccc2c(c1)OCO2,test_scaffolds
O=C(c1ccccc1F)N1CCN(C(=O)C2(O)CCCC2)CC1,test_scaffolds
Cc1cccc(C(=O)Oc2ccc(NC(=O)c3ccco3)cc2)n1,test_scaffolds
Cc1nccc(C(=O)N(CC(F)(F)F)C(C)C2CC2)n1,test_scaffolds
COc1ncccc1NC(=O)NC(C)(C)c1ncc(C)s1,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(CCCC#N)CC1,test_scaffolds
CC1CN(CC(=O)N2CCC3(CC2)OCCO3)CC(C)O1,test_scaffolds
OC(CN(Cc1ccc(F)cc1)C1CC1)c1ccc(F)c(F)c1,test_scaffolds
O=C(c1ccn(-c2cccc(Cl)c2)n1)N1CCCC(O)C1,test_scaffolds
CC(=O)N1CCN(CC(=O)NCc2sccc2C)CC1,test_scaffolds
CC(C)n1nc(-c2ccccc2)cc1NC(=O)N(C)CC(O)C1CC1,test_scaffolds
CCn1ccc2ccc(NC(=O)N(C)CC(O)C3CC3)cc21,test_scaffolds
CC1(C)CN(Cc2noc(-c3ccccc3)n2)CCO1,test_scaffolds
COc1cccc(-n2ccnc2SCC(O)c2cccc(F)c2)c1,test_scaffolds
CCOCCOC(C)C(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
O=C(Cn1cnnn1)Nc1nnc(C(F)(F)F)s1,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1c(F)cccc1Cl,test_scaffolds
O=C(Nc1nnc(C(F)(F)F)s1)c1cc(-c2ccccc2)on1,test_scaffolds
CC(C)C(=O)N1CCCC1C(=O)Nc1nnc(C(F)(F)F)s1,test_scaffolds
OC(CN(Cc1ccccc1F)C1CC1)c1ccc(F)c(F)c1,test_scaffolds
COCC(C)NC(=O)N1CCCC(C(=O)Nc2ccc(C)cn2)C1,test_scaffolds
Cc1ccc(CCCC(=O)Nc2n[nH]c(-c3ccco3)n2)cc1,test_scaffolds
Cc1nnc(SCCCOc2cccc3ccccc23)n(N)c1=O,test_scaffolds
COc1cccc(CC(NC(C)=O)C(=O)NC(C)C2CCCO2)c1,test_scaffolds
CS(=O)(=O)N1CCC(NC(=O)Nc2ccc3[nH]ccc3c2)CC1,test_scaffolds
Cc1nn(CC(=O)N2CCOC(C)(C)C2)c(C)c1Cl,test_scaffolds
Cc1cc(N)nc(SCCCc2cnn(C)c2)n1,test_scaffolds
Cn1cc(CCCn2nnc(-c3ccc(C(N)=O)cc3)n2)cn1,test_scaffolds
CC(C)CNC(=O)Nc1ccc(S(=O)(=O)NCC2CC2)cc1,test_scaffolds
CN(C(=O)Nc1ccc(Cl)cc1Cl)C1CC1,test_scaffolds
COC1CCCCC1NC(=O)Nc1cccc(C)c1,test_scaffolds
COc1ccc(NC(=O)NC2CCCCC2OC)cc1,test_scaffolds
COC1CCCCC1NC(=O)Nc1ccc(C#N)cc1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3ccc(NC(N)=O)cc3)c2n1,test_scaffolds
O=C(Nc1cccc(C(=O)N2CCN(CCO)CC2)c1)c1ccco1,test_scaffolds
O=C(CCC(=O)c1ccc(F)cc1F)Nc1nnc(C2CC2)s1,test_scaffolds
Cn1cccc1C(=O)Nc1ccc(Sc2nncs2)cc1,test_scaffolds
COc1ccc(CCCNS(=O)(=O)c2ccc3c(c2)CCO3)cc1,test_scaffolds
COc1ccc(CCCNS(=O)(=O)c2cnn(C)c2)cc1,test_scaffolds
COc1ccccc1OCCC(=O)N(c1ccccc1)C(C)C,test_scaffolds
Cc1noc(C)c1CCC(=O)N(c1ccccc1)C(C)C,test_scaffolds
CC(C)N(C(=O)c1ccc(CN2CCCC2=O)cc1)c1ccccc1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)N(c1ccccc1)C(C)C,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)N(c3ccccc3)C(C)C)cn2)n1,test_scaffolds
CC(C)N(C(=O)CN(C)S(=O)(=O)c1cccnc1)c1ccccc1,test_scaffolds
CC(C)N(C(=O)C1CCN(c2ncccn2)CC1)c1ccccc1,test_scaffolds
Cn1cccc1C(=O)Nc1ccc(Oc2ncccn2)cc1,test_scaffolds
CC(C)n1cc(Br)cc1C(=O)N1CCOC(C(N)=O)C1,test_scaffolds
COc1cc(CC(=O)Nc2ccc(Oc3ncccn3)cc2)ccc1C,test_scaffolds
O=C(Nc1ccc(Oc2ncccn2)cc1)C1(c2ccc(F)cc2)CC1,test_scaffolds
C=CCN(Cc1ccccc1F)C(=O)C(OC)c1ccccc1,test_scaffolds
CC1CCN(C(=O)c2ccc(NC(=O)Cc3cccs3)cc2)CC1,test_scaffolds
Cc1ccsc1C(=O)Nc1ccc(C(=O)N2CCC(C)CC2)cc1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCC(C)CC3)cc2)s1,test_scaffolds
CC1CCN(C(=O)c2ccc(NC(=O)c3ccsc3)cc2)CC1,test_scaffolds
CC1CCN(C(=O)c2ccc(NC(=O)CC3C=CCC3)cc2)CC1,test_scaffolds
COCc1cc(C(=O)NCC2(c3cccs3)CCCC2)no1,test_scaffolds
CC(C)c1nc(CN2CCc3sccc3C2)cs1,test_scaffolds
CSc1cccc(NC(=O)NC(C)Cn2cncn2)c1,test_scaffolds
COc1ccc(CCCNC(=O)c2c(C)nn3cccnc23)cc1,test_scaffolds
Cc1nc(C)c(C(=O)NC(c2ccc3c(c2)OCCO3)C2CC2)s1,test_scaffolds
O=C(Cn1ccccc1=O)NC(c1ccc2c(c1)OCCO2)C1CC1,test_scaffolds
O=C(CCn1ccccc1=O)Nc1nnc(-c2ccsc2)s1,test_scaffolds
O=C(COC1CCCCC1)Nc1nnc(-c2ccsc2)s1,test_scaffolds
Cc1occc1C(=O)N1CCN(C(=O)CCC(C)C)CC1,test_scaffolds
CC(C)c1nc(CNC(c2ccccc2)c2ccccn2)cs1,test_scaffolds
Cc1cc(-c2csc(NC(=O)C3COCCO3)n2)c(C)o1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3ccccc3Cl)c2n1,test_scaffolds
CCC(NC(=O)N1CCNC(=O)C1)c1ccc(Br)cc1,test_scaffolds
O=C(CCOCc1ccccc1)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
CSc1ccc(C)c(C(=O)Oc2cccc(C(N)=O)c2)c1,test_scaffolds
O=S(=O)(c1ccc(CN2CCOc3ccccc32)cc1)C(F)F,test_scaffolds
CC(C)c1nnnn1CC(=O)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
CC(C)c1nnnn1CC(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
CN(CC1CC1)C(=O)NCCCN1CCCCCC1=O,test_scaffolds
Cc1nc2ccccc2n1CCCNC(=O)N(C)CC1CC1,test_scaffolds
O=C(NCCc1cccc(Cl)c1)Nc1cnn(CC2CCCO2)c1,test_scaffolds
C#CCNC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1nnc(C(C)N2CCN(Cc3csc(C(C)(C)C)n3)CC2)o1,test_scaffolds
O=C(NCc1nnc2ccccn12)N(Cc1cccc(F)c1)C1CC1,test_scaffolds
CC(C)CC(NC(=O)N1CCNC(=O)C1)c1ccccc1,test_scaffolds
CCC(NC(=O)N1CCNC(=O)C1)c1ccc(OC)cc1,test_scaffolds
O=C(CCNC(=O)N(Cc1ccc(Cl)cc1)C1CC1)N1CCCC1,test_scaffolds
CCN(C(=O)NCc1nnc2n1CCCCC2)C1CCCC1,test_scaffolds
CCCNC(=O)CNC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
CC(=O)NC1CCCN(C(C)C(=O)NCC2CCCO2)C1,test_scaffolds
CC(=O)NC1CCCN(C(C)C(=O)N2c3ccccc3CC2C)C1,test_scaffolds
CCC(CNC(=O)NCc1ccc(-n2cncn2)cc1)c1ccccc1,test_scaffolds
CN(CC1CC1)C(=O)NCCCn1cnc2ccccc21,test_scaffolds
CCN(C(=O)NCc1ccccc1CN1CCOCC1)C1CCCC1,test_scaffolds
Cc1cc(C(=O)CN2CCN(C(=O)CCC(C)C)CC2)c(C)[nH]1,test_scaffolds
CC(C)CCC(=O)N1CCN(C(C(N)=O)c2ccc(F)cc2)CC1,test_scaffolds
O=C(CC1CCC1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,test_scaffolds
O=C(CC1CCC1)N1CCCC(c2nc(-c3cccc(F)c3)no2)C1,test_scaffolds
COc1ccccc1NC(=O)CN1CCN(C(=O)CCC(C)C)CC1,test_scaffolds
Cc1cccc(NC(=O)C(C)N2CCN(C(=O)CCC(C)C)CC2)c1,test_scaffolds
CC(CCN1CCOCC1)NC(=O)c1cccc(C(F)(F)F)c1F,test_scaffolds
N#Cc1ccc(-c2ccc(OS(=O)(=O)c3cccnc3)cc2)cc1,test_scaffolds
O=S(=O)(NCCc1c[nH]c2ccccc12)c1cccnc1,test_scaffolds
O=C(CNS(=O)(=O)c1cccnc1)Nc1ccc(F)c(F)c1F,test_scaffolds
Cc1ccc(C(C)NS(=O)(=O)c2cccnc2)o1,test_scaffolds
COCCN(Cc1ccco1)S(=O)(=O)c1cccnc1,test_scaffolds
CCOC(=O)C1=C(CN(C)C(C)c2ccccc2F)NC(=O)NC1C,test_scaffolds
O=S(=O)(NCc1nc(-c2ccccc2)cs1)c1cccnc1,test_scaffolds
O=S(=O)(NCc1ncc(-c2ccccc2)o1)c1cccnc1,test_scaffolds
CC1(C)C(=O)NCCN1C(=O)C1CSc2ccccc21,test_scaffolds
CCC(CC)C(=O)N1CCC(NS(=O)(=O)c2cccnc2)CC1,test_scaffolds
C=CCN(Cc1ccccc1F)S(=O)(=O)N1CC(C)OC(C)C1,test_scaffolds
O=C(NCCc1cccc(F)c1)Nc1cnn(CC2CCCO2)c1,test_scaffolds
CN(CC(=O)N(Cc1ccco1)CC(F)(F)F)c1ccc(F)cc1,test_scaffolds
Cn1cc(NC(=O)NC(c2ccccc2)c2ccco2)cn1,test_scaffolds
O=C1CN(C(=O)CN(Cc2cccnc2)CC2CCCO2)CCN1,test_scaffolds
Cc1ccc(-c2n[nH]cc2CNCCc2nnc3n2CCC3)o1,test_scaffolds
O=C(c1ccccc1Cn1cncn1)N1CCC2(CCCCC2)CC1,test_scaffolds
O=C(NCc1cc(F)cc2c1OCOC2)c1cccc2cc[nH]c12,test_scaffolds
CC(C)(C)c1n[nH]cc1CNc1cccc(NC(=O)C2CC2)c1,test_scaffolds
OC(CNCc1c[nH]nc1-c1ccccc1)c1ccccc1F,test_scaffolds
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)N(C)CC1CC1,test_scaffolds
COc1cc(CNCC(O)c2ccccc2F)cc2c1OCCO2,test_scaffolds
Cc1nc2ccc(NC(=O)CSc3nncs3)cc2o1,test_scaffolds
Cc1cc(CN2CCN(CC(=O)N(C)C(C)CC(C)C)CC2)on1,test_scaffolds
CCN(CCC#N)C(=O)CN1CCN(Cc2cc(C)no2)CC1,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)c1cn2cccnc2n1,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)c1cc2c(cc1O)OCO2,test_scaffolds
CC(C)c1noc(CCCC(=O)N2CCC3(CC2)OCCO3)n1,test_scaffolds
CCc1noc(CN(C)C(=O)CNC(=O)c2cc3ccccc3[nH]2)n1,test_scaffolds
Cc1cncc(C(=O)N2CCC(Nc3ccccc3Cl)CC2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(-c3cc[nH]n3)cc2)c(=O)[nH]1,test_scaffolds
CC(C)CCOCCS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
CCCCCNC(=O)C(C)S(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
CCCNC(=O)C(C)S(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc21)N(Cc1cccc(F)c1)C1CC1,test_scaffolds
CCC(CC)NC(=O)C(C)S(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
CCNC(=O)CS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
CC(C(=O)N(C)C)S(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
CCCCCNC(=O)CS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
CCN(CC)C(=O)C(C)S(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
CNS(=O)(=O)c1ccc(CNC(=O)C(OC)c2ccccc2)cc1,test_scaffolds
CCn1c(Cc2ccccc2)nnc1S(=O)(=O)CC(=O)NC,test_scaffolds
CCn1c(Cc2ccccc2)nnc1S(=O)(=O)CC,test_scaffolds
CCn1c(Cc2ccccc2)nnc1S(=O)(=O)C(C)C(N)=O,test_scaffolds
Cc1ccc(C(C)NC(=O)N(CCC(N)=O)Cc2ccccc2)cc1,test_scaffolds
CCc1noc(CS(=O)(=O)c2nnc(C)n2-c2ccccc2C)n1,test_scaffolds
Cc1noc(CS(=O)(=O)c2nnc(C)n2-c2ccccc2C)n1,test_scaffolds
CCN(C(=O)NCc1ccc(S(=O)(=O)NC)s1)C1CCCC1,test_scaffolds
Cc1ccc(CNC(=O)NC(C(N)=O)c2ccccc2)c(C)c1,test_scaffolds
CCN(C(=O)NCc1cnn(-c2ccccc2)c1)C1CCCC1,test_scaffolds
CCC(NC(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1,test_scaffolds
CN(CC1CC1)C(=O)NC1CCN(S(C)(=O)=O)CC1,test_scaffolds
O=C(NCC(=O)N1CCCC1)Nc1cnn(CC2CCCO2)c1,test_scaffolds
O=C(NCc1cccc(CN2CCOCC2)c1)NC(C1CC1)C1CC1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)N2CCNC(=O)C2)cc1,test_scaffolds
Cc1ccc(CNC(=O)NCc2ccc(C(=O)N(C)C)cc2)c(C)c1,test_scaffolds
CCNC(=O)CN1CCN(CC(=O)NCc2sccc2C)CC1,test_scaffolds
O=C1CN(C(=O)NCc2cn3cc(Cl)ccc3n2)CCN1,test_scaffolds
CCN(C)C(=O)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O,test_scaffolds
Cc1cc(NC(=O)Cn2c(=O)[nH]c3ccccc32)n(C)n1,test_scaffolds
CC1CN(CC(=O)N2CCC3(CC2)OCCO3)C(C)CO1,test_scaffolds
O=C(CN1CCOc2ccccc21)NCCOc1ccc(F)cc1,test_scaffolds
Cn1cc(Br)cc1C(=O)NCc1ccc(OCC#N)cc1,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc21)NCC1Cc2ccccc2O1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)N(C)Cc3c(C)noc3C)c2n1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3ccc(CC(N)=O)cc3)c2n1,test_scaffolds
CC1(C)CN(CC(=O)N(C2CCCC2)C2CC2)CCO1,test_scaffolds
CC1(C)CN(CC(=O)N2CCN(Cc3ccsc3)CC2)CCO1,test_scaffolds
COCc1nc2cc(NC(=O)c3ccc(-n4ccnc4)cc3)ccc2o1,test_scaffolds
CC(CO)NC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
COC(CNC(=O)Nc1cnn(CC2CCCO2)c1)c1ccccc1,test_scaffolds
COc1ccc(CNC(=O)NCc2cccc(F)c2)c(OC)c1OC,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)N2CCNC(=O)C2)c1,test_scaffolds
O=C1CN(C(=O)NCc2ccc(F)cc2C(F)(F)F)CCN1,test_scaffolds
CC(NC(=O)N1CCNC(=O)C1)c1ccc(C(F)(F)F)cc1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)N2CCNC(=O)C2)cc1,test_scaffolds
CCOCCNC(=O)N1CCCC(C(=O)Nc2ccc(C)cn2)C1,test_scaffolds
COCC(C)(NC(=O)c1cc(C#N)c[nH]1)c1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)Nc2cnn(CC3CCCO3)c2)s1,test_scaffolds
CC(NC(=O)N1CCNC(=O)C1)c1ccc(OC(F)(F)F)cc1,test_scaffolds
CCC1CCC(NC(=O)NC2c3ccccc3CC2O)CC1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(C)Cc3ccc(OC(F)F)cc3)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(C)Cc3ccc(C(C)C)cc3)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(C)Cc3ccc(Cl)cc3)cc12,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)NCc2ccc(C)cc2C)cc1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(C)CCOc3ccc(Cl)cc3)cc12,test_scaffolds
O=C1CN(C(=O)NCc2ccc(OC3CCCC3)nc2)CCN1,test_scaffolds
Cn1cc(NC(=O)NCc2cccnc2OCc2ccccc2)cn1,test_scaffolds
Cc1ccc(CNC(=O)NCc2cccc(C#N)c2)c(C)c1,test_scaffolds
CC(C)Oc1ccc(C(C)NC(=O)N2CCNC(=O)C2)cc1,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
CCC(C)C(NC(=O)c1cnc2cc(C)ccn2c1=O)C(N)=O,test_scaffolds
COCc1ccccc1CNC(=O)N1CCNC(=O)C1,test_scaffolds
COCc1cccc(CNC(=O)NCc2ccc(C)cc2C)c1,test_scaffolds
NC(=O)C1(CNC(=O)c2ccnc3ccccc23)CCOCC1,test_scaffolds
CCOCc1ccc(CNC(=O)N2CCNC(=O)C2)cc1,test_scaffolds
NC(=O)C1(CNC(=O)c2cnn(-c3ccccc3)c2)CCOCC1,test_scaffolds
CCCOc1cccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)c1,test_scaffolds
CNS(=O)(=O)c1cccc(CNC(=O)C(OC)c2ccccc2)c1,test_scaffolds
CC(CNC(=O)NCCc1c(F)cccc1F)N1CCOCC1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NC(C)c3cccc(C(F)(F)F)c3)cc12,test_scaffolds
O=C(NCCc1c(F)cccc1F)NCC(O)c1ccc(F)cc1,test_scaffolds
O=C(NCC(O)c1ccc(F)cc1)Nc1cnn(CC2CCCO2)c1,test_scaffolds
CCCNC(=O)c1cccc(CNC(=O)N2CCNC(=O)C2)c1,test_scaffolds
Cn1cc(Br)cc1C(=O)NC(C#N)c1ccccc1F,test_scaffolds
COc1ccccc1-c1nc(NC(=O)c2cccc(C)c2O)n[nH]1,test_scaffolds
Cn1nc(C(C)(C)C)cc1C(=O)N1CCOC(C)(C)C1,test_scaffolds
CCCc1noc(CCCC(=O)N2CCOC(C)(C)C2)n1,test_scaffolds
CCCc1c(C(=O)N2CCOC(C)(C)C2)[nH]c(C)c1C(=O)OC,test_scaffolds
Cc1cc(NC(=O)c2cc(CC(C)C)n[nH]2)n(Cc2ccccn2)n1,test_scaffolds
COc1ccccc1C(C#N)NC(=O)c1cc(Br)cn1C,test_scaffolds
Cc1cc(C(C)NC(=O)Nc2cnn(CC3CCCO3)c2)c(C)s1,test_scaffolds
CC(NC(=O)N1CCNC(=O)C1)c1cccc(OC(F)F)c1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)N1CCc2ccc(O)cc2C1,test_scaffolds
CC(C)Oc1cccc(C(C)NC(=O)N2CCNC(=O)C2)c1,test_scaffolds
CCC(NC(=O)N1CCNC(=O)C1)c1ccccc1OC(F)F,test_scaffolds
CC(Cc1cccs1)NC(=O)NCc1ccc(-n2cncn2)cc1,test_scaffolds
CC(C)(C#N)NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1c(C(=O)NC(C)(C)C#N)sc2nc(C(F)(F)F)ccc12,test_scaffolds
CC(C)(C#N)NC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CC(C)(CNC(=O)Nc1cnn(CC2CCCO2)c1)c1ccccc1,test_scaffolds
CC(C)(C)C(NC(=O)N1CCNC(=O)C1)c1ccccc1,test_scaffolds
CC(C)(C)CC(NC(=O)N1CCNC(=O)C1)c1ccc(F)cc1,test_scaffolds
CN(CC1CC1)C(=O)NCCNc1ncc(Cl)cc1Cl,test_scaffolds
CN(Cc1cscn1)C(=O)c1cc(F)ccc1O,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCCn3c(C)nc4ccccc43)cc12,test_scaffolds
COc1ccc(C)cc1CCNC(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
CCC1CCC(NC(=O)NCc2ccc(Cn3ccnc3)cc2)CC1,test_scaffolds
Cn1nccc1CNC(=O)N1CCCC1c1cccc(Cl)c1,test_scaffolds
CCN(C(=O)NCc1ccnn1C)C1CCCC1,test_scaffolds
CCc1ccc(CNC(=O)Nc2cnn(CC3CCCO3)c2)s1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)c3cnns3)cc2)cs1,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)NCc2ccc(C)cc2C)cc1,test_scaffolds
CCn1c(C)cc(C(=O)CN2CCN(C(=O)COC)CC2)c1C,test_scaffolds
COc1ccc(CNC(=O)N2CCNC(=O)C2)cc1F,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)Cc1cccc(C(F)(F)F)c1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)N(C)Cc2ccc(O)cc2)cc1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)Cc1ccc(OC(F)F)cc1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)c1ccc(Cn2ccnc2)cc1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)c1ccn(-c2ccccc2F)n1,test_scaffolds
COc1ccc2[nH]cc(CC(=O)N(C)Cc3ccc(O)cc3)c2c1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)Cc1ccc(OC(F)(F)F)cc1,test_scaffolds
CCCc1c(C(=O)N(C)Cc2ccc(O)cc2)[nH]c(C)c1C(C)=O,test_scaffolds
Cn1cc(NC(=O)NCC2(c3ccc(F)cc3)CC2)cn1,test_scaffolds
O=C(NCc1ccc(-n2cccn2)cc1)c1ccc[nH]1,test_scaffolds
CC(=O)NC1CCCN(CC(=O)c2[nH]c(C)c(C(C)=O)c2C)C1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(C)cc2C)cc1O,test_scaffolds
COc1ccc(CNC(=O)NC(C)c2ccc(C)cc2)cc1O,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)NC(C)c2ccc(C)cc2)c1,test_scaffolds
O=C(NCc1ccc(-n2cncn2)cc1)NCc1cc2ccccc2o1,test_scaffolds
CCc1oc2ccccc2c1CN(C)C(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
CCC(C)NC(=O)c1ccc(CNC(=O)N2CCNC(=O)C2)cc1,test_scaffolds
COCCCC(=O)N1CCN(C(C#N)c2ccc(OC)cc2)CC1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(C)CCOc3cccc(Cl)c3)cc12,test_scaffolds
CC(C)(CNC(=O)NCc1nc(-c2ccccc2)cs1)C(N)=O,test_scaffolds
CCCN(CCO)C(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1cc(CN(C)C(=O)NCc2nc(-c3ccccc3)cs2)no1,test_scaffolds
CC(=O)c1cc(Cl)ccc1OCC(=O)NCc1sccc1C,test_scaffolds
Cc1ccc(CC(=O)NCCN(C)c2ccccc2)cn1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NC3CCSc4c(F)cccc43)cc12,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCc3ccc(C(F)(F)F)cc3)cc12,test_scaffolds
CC(C)COCCNC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)Nc3cc(F)cc(F)c3)c2n1,test_scaffolds
COc1ccc2nc(SCC(=O)NCc3sccc3C)[nH]c2c1,test_scaffolds
COc1ccc(S(N)(=O)=O)cc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
Cc1ccc(CNC(=O)c2cnc3[nH]nc(C)c3c2)cc1F,test_scaffolds
Cc1ccsc1CNC(=O)CSc1nnc(-c2ccco2)n1N,test_scaffolds
COCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cc1ccc(NC(=O)c2cnns2)cc1C(F)(F)F,test_scaffolds
Cc1ccc(CNC(=O)N2CCN(CC(=O)NC3CC3)CC2)c(C)c1,test_scaffolds
CS(=O)c1ccc(CNC(=O)NCc2cccc(Cl)c2)cc1,test_scaffolds
COCC(=O)NCc1ccc(-c2ccc(OC)cc2)s1,test_scaffolds
COc1ccc(-c2ccc(CNC(=O)C(C)n3cncn3)s2)cc1,test_scaffolds
Cc1cc(C)n2nc(C)c(C(=O)N(C)CCCc3ccccc3)c2n1,test_scaffolds
Cc1ccsc1CNC(=O)CSc1nnc(-c2ccco2)n1C,test_scaffolds
Cc1cnc(C(C)(C)NC(=O)NCC2COc3ccccc3C2)s1,test_scaffolds
O=C(COc1ccc2c(c1)OCO2)N(C1CCCC1)C1CC1,test_scaffolds
Nc1nc(SCC(=O)NCCN2CCc3ccccc32)n[nH]1,test_scaffolds
CCOC(=O)c1ccc(CNC(=O)NC2CCc3ccccc32)o1,test_scaffolds
Cc1ccc(CC(=O)N2CCN(C(C)C(=O)NC3CC3)CC2)cn1,test_scaffolds
Cc1ccc(CC(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)cn1,test_scaffolds
CC1CN(C(=O)NCCN2CCN(c3ncccn3)CC2)CC(C)O1,test_scaffolds
CC1COCCN1C(=O)NCCN1CCN(c2ncccn2)CC1,test_scaffolds
O=C(NCCCn1cccn1)NC1CCN(c2cccc(Cl)c2)C1,test_scaffolds
CC1(C)CN(C(=O)NCCN2CCN(c3ncccn3)CC2)CCO1,test_scaffolds
O=C(NCCS(=O)(=O)c1ccccc1)Nn1cnc2ccccc21,test_scaffolds
COc1ccc(C2CCCN2C(=O)CSc2nnnn2C)cc1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)CSc2nnnn2C)cc1,test_scaffolds
Cn1nnnc1SCC(=O)N(Cc1cccc(F)c1)C(C)(C)C,test_scaffolds
Cn1nnnc1SCC(=O)NCc1ccc(F)cc1C(F)(F)F,test_scaffolds
CN(Cc1cc(Cl)cc(Cl)c1)C(=O)CSc1nnnn1C,test_scaffolds
Cc1noc(CN(C)Cc2cc3ccccc3o2)n1,test_scaffolds
CC(C)Cc1noc(CN(C)Cc2cc3ccccc3o2)n1,test_scaffolds
COc1cccc(OCC(=O)N(C2CCCC2)C2CC2)c1,test_scaffolds
CS(=O)c1ccc(CNC(=O)NCc2cccc(C#N)c2)cc1,test_scaffolds
CC(C)CCC(NC(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1,test_scaffolds
Cc1ccc(CN(C)Cc2nc(C3CC3)no2)s1,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc(NC(=O)C3CC3)cc2)cn1,test_scaffolds
O=C(NCc1ccc(-n2cncn2)cc1)N1CCCC1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)CC(=O)N(C2CCCC2)C2CC2)c1,test_scaffolds
O=C(NCc1ccc(OCc2ccccn2)cc1)Nc1nccs1,test_scaffolds
CC1CN(C(=O)c2c[nH]nc2-c2ccccc2)c2ccccc21,test_scaffolds
CC(NC(=O)c1ccoc1)C(=O)N1CC(C)c2ccccc21,test_scaffolds
C=CCn1c(C)nnc1SCC(=O)N(C1CCCC1)C1CC1,test_scaffolds
Cn1c(SCC(=O)N(C2CCCC2)C2CC2)nnc1C1CC1,test_scaffolds
COc1ccc(C(NC(=O)c2cnc3[nH]nc(C)c3c2)C(C)C)cc1,test_scaffolds
CCC(NC(=O)c1cnc2[nH]nc(C)c2c1)c1ccc(OC)cc1,test_scaffolds
COc1ccccc1OCCSc1nncs1,test_scaffolds
O=C(NCc1ccc(-c2ccc(Cl)cc2)o1)NC1CCOCC1,test_scaffolds
O=C(NC1CCOCC1)N1CCC(c2nnc3ccccn23)CC1,test_scaffolds
Cc1nc(CN2CCN(C(=O)NC3CCOCC3)CC2)cs1,test_scaffolds
C#Cc1cccc(NC(=O)CNC(=O)Nc2ccccn2)c1,test_scaffolds
CCN(CCC#N)C(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
O=C(Cc1cccc(O)c1)NCCCc1nnc2ccccn12,test_scaffolds
CN(C(=O)CSc1nc(N)c(C#N)cc1C#N)c1nccs1,test_scaffolds
O=C(NCc1ccc(-n2cncn2)cc1)c1n[nH]c2c1CCC2,test_scaffolds
CN(C)S(=O)(=O)c1ccc(CNC(=O)c2ccc[nH]2)cc1,test_scaffolds
Cc1n[nH]c(C)c1CCC(=O)NCc1ccc(OC(C)C)nc1,test_scaffolds
CC(=O)Nc1cc(NC(=O)c2n[nH]c(=O)c3ccccc23)ccc1C,test_scaffolds
O=C(Cn1nnc(-c2ccsc2)n1)NCCc1c(F)cccc1F,test_scaffolds
CC(C)n1nnnc1SCC(=O)NCc1cc(F)cc(F)c1,test_scaffolds
CCCNC(=O)c1cccc(CNC(=O)c2ccc[nH]2)c1,test_scaffolds
CC(=O)c1ccc(C)cc1OCC(=O)N(C1CCCC1)C1CC1,test_scaffolds
CSc1ccc(CNC(=O)NC(C)(C)c2ncc(C)s2)cc1,test_scaffolds
CSc1ccc(CNC(=O)NCc2ccc(S(C)=O)cc2)cc1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)COc1cccc2c1CCC2=O,test_scaffolds
CC(C1CC1)N(C(=O)COc1cccc2c1CCC2=O)C1CC1,test_scaffolds
CC(C1CC1)N(C(=O)CSc1ncccc1Cl)C1CC1,test_scaffolds
Cc1cc(C)cc(OCCN(C)C(=O)CSc2nc(C)c(C)o2)c1,test_scaffolds
Cc1cc(C)c(CNC(=O)NCc2ccc(S(C)=O)cc2)c(C)c1,test_scaffolds
CCCN(Cc1cnn(C)c1)C(=O)Cc1cc(F)ccc1F,test_scaffolds
COc1ccc(CNC(=O)NC(C)(C)c2ncc(C)s2)cc1C,test_scaffolds
CCN(Cc1ccc(S(=O)(=O)N(C)C)o1)c1ccc(F)cc1,test_scaffolds
CC1CCCCC1N(C)C(=O)COc1ccccn1,test_scaffolds
CC(=O)NC1CCCN(C(=O)COc2ccccn2)C1,test_scaffolds
CC(C)CCNC(=O)C1CCN(C(=O)COc2ccccn2)CC1,test_scaffolds
CCN(CCC#N)C(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
Cc1nc(C)n(CC(=O)N(CC(C)C)C2CC2)n1,test_scaffolds
Cc1cc(NC(=O)Cn2nc(C)nc2C)n(C(C)(C)C)n1,test_scaffolds
COc1ccc(-c2ccc(CNC(=O)c3n[nH]c(=O)[nH]3)s2)cc1,test_scaffolds
Cc1cccnc1CNC(=O)NC1CCN(c2cccc(Cl)c2)C1,test_scaffolds
COc1ccccc1OCCOc1cccc(S(C)(=O)=O)c1,test_scaffolds
Cc1ccc(O)c(C(=O)c2cnn(-c3ccc(-n4cccn4)nn3)c2)c1,test_scaffolds
CSc1nc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c2s1,test_scaffolds
COC(=O)c1ccc(Cn2cnc3nc(SC)sc3c2=O)o1,test_scaffolds
CC(C(=O)NCCc1cscn1)n1nnc(-c2ccccc2)n1,test_scaffolds
C#CCOc1ccc(N(C)C(=O)c2ccccc2Cn2cncn2)cc1,test_scaffolds
CC(OC(=O)c1cccnc1)c1c(F)cccc1F,test_scaffolds
Cc1csc2nc(CC(=O)NCCN3CCOCC3)[nH]c(=O)c12,test_scaffolds
COc1cccc(C(=O)Cc2nc3scc(C)c3c(=O)[nH]2)c1,test_scaffolds
COc1ccccc1C(=O)Cc1nc2scc(C)c2c(=O)[nH]1,test_scaffolds
O=c1nc(-c2ncn[nH]2)[nH]c2cc3ccccc3cc12,test_scaffolds
COc1ccc(-c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1OC,test_scaffolds
O=c1[nH]c(-c2ccc(O)cc2)nc2ccc(Cl)cc12,test_scaffolds
CC(=O)Nc1ccc(-c2nc3ccc(C)cc3c(=O)[nH]2)cc1,test_scaffolds
COCC(=O)Nc1ccc(-c2nc3ccc(C)cc3c(=O)[nH]2)cc1,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc21)OCc1ccccc1,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc21)OCc1cccc(F)c1,test_scaffolds
COc1cccc(COC(=O)Cn2c(=O)[nH]c3ccccc32)c1,test_scaffolds
CS(=O)c1ccc(NC(=O)NCCOc2ccccc2)cc1F,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)N1CCC(C(N)=O)C1,test_scaffolds
O=C(Cc1cccc(F)c1)NCC(=O)OCC1CC1(Cl)Cl,test_scaffolds
CN(CCOc1ccccc1)C(=O)Nc1ccccc1S(C)=O,test_scaffolds
CC(C)Cn1cc(C(=O)OCC(=O)N2CCOCC2)c2ccccc21,test_scaffolds
CC(C)(C)n1cc(C(=O)OCC(=O)N2CCCCCC2)cn1,test_scaffolds
Cc1noc(COC(=O)C(C)Sc2ccccc2Cl)n1,test_scaffolds
O=C(Nc1ccc(CN2CCCC2=O)cc1)c1ccc2[nH]cnc2c1,test_scaffolds
Cc1oc(C)c(C(=O)Nc2ccc(CN3CCCC3=O)cc2)c1C,test_scaffolds
CCOCCNC(=O)c1occc1-c1ccccc1,test_scaffolds
O=C(Nc1cc(-c2ccccc2)ns1)N1CCCC1,test_scaffolds
CN(C)C(=O)C1CCCN1C(=O)Nc1cc(-c2ccccc2)ns1,test_scaffolds
O=C1CCc2cc(OCCNC(=O)c3ccc4cc[nH]c4c3)ccc2N1,test_scaffolds
Cc1cc(CNC(=O)Nc2cc(-c3ccccc3)ns2)no1,test_scaffolds
Cc1cccc(C(C)NC(=O)NCc2ccc(S(C)=O)cc2)c1C,test_scaffolds
CCCN(CC(=O)OCC)C(=O)c1cccc2ncccc12,test_scaffolds
CCCN(CC(=O)OCC)C(=O)c1ccc2ccccc2n1,test_scaffolds
CCN(CCC(=O)OC)C(=O)c1cnc2ccccn2c1=O,test_scaffolds
CCC(NC(=O)NCc1ccc(S(C)=O)cc1)c1nccs1,test_scaffolds
CCCC(=O)NCC(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1,test_scaffolds
Cc1cnc(C(C)(C)NC(=O)NC(C)c2cccc(C#N)c2)s1,test_scaffolds
CC1CCc2c(F)cccc2C1NC(=O)NCc1ccon1,test_scaffolds
O=C(Cc1cc(F)ccc1F)NCCc1noc(-c2ccccn2)n1,test_scaffolds
COc1c(F)cc(NC(=O)Nc2cnn(CC(C)C)c2)cc1F,test_scaffolds
COCc1cc(C(=O)N2CCN(C(C)c3ccccc3F)CC2)no1,test_scaffolds
Cn1c(CNc2cccc3c2OCCO3)nc2ccccc21,test_scaffolds
CCn1c(C(=O)Nn2cnc3ccccc3c2=O)cc2ccccc21,test_scaffolds
O=C(c1cc(F)cc2[nH]cnc12)N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)c2cc(F)cc3[nH]cnc23)CC1,test_scaffolds
O=C(CNC(=O)c1ccc(F)c(F)c1)NCc1ccncc1,test_scaffolds
Cc1cnn(CCC(=O)NCCCN2CCOCC2)c1,test_scaffolds
CC(C)C(Oc1ccccc1C#N)C(=O)NCc1cccs1,test_scaffolds
Cc1cnn(CCC(=O)N2CCN(C(=O)c3ccco3)CC2)c1,test_scaffolds
Cc1cccc(C(=O)NC2CCCC2)c1NC(=O)c1ccccc1F,test_scaffolds
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCn1cc(C)cn1,test_scaffolds
O=C(NCc1ccccc1CN1CCOCC1)c1n[nH]c(=O)[nH]1,test_scaffolds
O=C(Cn1ccc2ccccc21)NCCc1cccc(F)c1,test_scaffolds
Cc1cc(NC(=O)CN(C)C(=O)c2cc(F)cc3[nH]cnc23)no1,test_scaffolds
Cc1cnn(CCC(=O)NCCN(C)c2ccccc2)c1,test_scaffolds
Cc1nc(NCc2cccc(S(N)(=O)=O)c2)nc(C)c1CC(C)C,test_scaffolds
Cc1nc(NCC2(O)CCOCC2)nc(C)c1CC(C)C,test_scaffolds
COc1cc(NCc2ccc(CO)o2)ccc1Br,test_scaffolds
O=C(NCCCn1ccc2ccccc21)c1n[nH]c(=O)[nH]1,test_scaffolds
O=C(CCC(F)(F)F)NCC(=O)Nc1cccc2ncccc12,test_scaffolds
Cc1cc(NC(=O)CCCOc2cccc(F)c2)ccn1,test_scaffolds
Cc1cc(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)ccn1,test_scaffolds
Cc1cc(NC(=O)CCCOc2ccccc2F)ccn1,test_scaffolds
O=C(NCc1ccc(Cn2ccnc2)cc1)c1n[nH]c(=O)[nH]1,test_scaffolds
CN(C1CCOCC1)S(=O)(=O)N(Cc1ccccc1)CC(F)F,test_scaffolds
CC1COCCN1S(=O)(=O)N(Cc1ccccc1)CC(F)F,test_scaffolds
CN(C)c1ncccc1N(C)S(=O)(=O)c1cccs1,test_scaffolds
Cc1ccc(CC(=O)Nc2nc(-c3ccc(C)s3)cs2)cn1,test_scaffolds
COc1cc(C)c(NC(=O)Cn2ccc3ccccc32)cc1OC,test_scaffolds
COC(=O)Nc1ccccc1OCc1nccn1CC(F)(F)F,test_scaffolds
Cc1ncsc1COC(=O)C1CCN(c2cnccn2)CC1,test_scaffolds
NS(=O)(=O)N1CCN(C(=O)Cc2ccc3ccccc3c2)CC1,test_scaffolds
NS(=O)(=O)N1CCN(C(=O)c2cccn2Cc2ccccc2)CC1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)CCOc2ccccc2)c(F)c1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)CCCc2ccccc2)c(F)c1,test_scaffolds
CC(C)c1nnc(CCC(=O)OC2CCc3ccccc3C2)o1,test_scaffolds
c1ccc(CCCc2nnnn2Cc2ccon2)cc1,test_scaffolds
O=C(OCC(=O)N1CCCCCC1)C1CCCN1C(=O)c1ccco1,test_scaffolds
CC(CCc1ccccc1F)C(=O)N1CCN(C(C)C(N)=O)CC1,test_scaffolds
CC1CN(C(=O)C(C)NC(=O)Nc2ccccc2)CC(C)O1,test_scaffolds
CC(NC(N)=O)C(=O)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
COC(=O)C(C)NC(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
CCN(CC(=O)NC(C)(C)C)C(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
CC(=O)NCCNC(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
Cc1cccc(C(=O)NC(C)C(=O)NCCc2c[nH]c3ccccc23)c1,test_scaffolds
CC(NC(=O)C1CCCN1C(N)=O)c1cccc2ccccc12,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1CCCN1C(N)=O,test_scaffolds
CCCc1ccc(-c2nc(NC(=O)C(C)NC(N)=O)sc2C)cc1,test_scaffolds
O=C(C1CCCN1C1=NS(=O)(=O)c2ccccc21)N1CCC1,test_scaffolds
Cc1cc(C)cc(CN2Cc3ccccc3CC2C(N)=O)c1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1Cc1ccc(F)c(F)c1,test_scaffolds
CC(C)N(C)C(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1ccccc1O,test_scaffolds
O=C(NC1CCCC1)C1Cc2ccccc2CN1C(=O)c1ccccc1,test_scaffolds
COC(=O)C(C)NC(=O)Cc1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)Nc1cc(F)cc(F)c1,test_scaffolds
Cc1ccc(OCC(O)CN2Cc3ccccc3CC2C(N)=O)cc1,test_scaffolds
COC(=O)C(C)NC(=O)c1cc(C(C)C)nc2ccccc12,test_scaffolds
Cc1cccc(C(=O)NC(C)C(=O)NCCc2ccccn2)c1,test_scaffolds
Cc1cc(NC(=O)C2CCCN2C(=O)c2cccs2)ccn1,test_scaffolds
COC(=O)C(NC(=O)c1cc(C)nc2cc(F)ccc12)C(C)C,test_scaffolds
COC(=O)C(C)NC(=O)c1cc(C)nc2cc(F)ccc12,test_scaffolds
COC(=O)C(C)NC(=O)c1occc1CSc1ccccc1,test_scaffolds
Cc1nc(C)c(C(=O)N2Cc3ccccc3CC2C(N)=O)s1,test_scaffolds
COC(=O)C(C)NC(=O)C(Cc1ccccc1)n1cnnn1,test_scaffolds
CN(CCC#N)C(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N(C)C(C)C)cc1,test_scaffolds
COC(=O)C(C)NC(=O)c1ccsc1-n1c(C)ccc1C,test_scaffolds
N#CC1(NC(=O)c2cccc(-c3noc(C4CC4)n3)c2)CC1,test_scaffolds
N#CC1(NC(=O)C2CCC(c3ccccc3)CC2)CC1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1C(=O)CCC1CCCO1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1CCn1nc2ccccn2c1=O,test_scaffolds
COC(=O)C(C)NC(=O)c1sc2nc(C(F)(F)F)ccc2c1C,test_scaffolds
CN(C)C(=O)CN(C)C(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
COC(=O)C(C)NC(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
COC(=O)C(C)NC(=O)c1ccc(SCc2cccnc2)cc1,test_scaffolds
CC(C)(CNC(=O)C1CCCN1C(=O)c1ccco1)C(N)=O,test_scaffolds
COC(=O)C(C)NC(=O)C(Cc1ccc(F)cc1)n1nnnc1C,test_scaffolds
COC(=O)C(C)NC(=O)C(Cc1cccc(F)c1)n1nnnc1C,test_scaffolds
COc1c(NC(=O)c2cccc(-c3csc(C)n3)c2)c(C)nn1C,test_scaffolds
COC1CCC(N(C)C(=O)C(C)CC(=O)c2ccccc2F)CC1,test_scaffolds
COC(=O)c1nnn2cc(-c3cccs3)[nH]c(=O)c12,test_scaffolds
NC(=O)C1Cc2ccccc2CN1C(=O)c1cc[nH]n1,test_scaffolds
COC(=O)C(C)NC(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
Cc1ncsc1C(=O)N1Cc2ccccc2CC1C(N)=O,test_scaffolds
CC(C)Oc1ccccc1CN1Cc2ccccc2CC1C(N)=O,test_scaffolds
O=C(NCc1ccccn1)N(CCc1ccccc1)Cc1cccnc1,test_scaffolds
CNC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
Cc1cnn(CCC(=O)NCCCc2nc3ccccc3s2)c1,test_scaffolds
O=C(Nc1ccc(N2CCNC2=O)cc1)c1cc(F)cc2[nH]cnc12,test_scaffolds
Cc1cnn(CCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)c1,test_scaffolds
Cn1nnnc1-c1cccc(NC(=O)c2cc(F)cc3[nH]cnc23)c1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)Cn2ccc3ccccc32)c1,test_scaffolds
Cc1cnn(CCC(=O)NCCCN2CC(C)OC(C)C2)c1,test_scaffolds
Cc1ccc(CC(=O)NCC(Nc2ccccc2)C(C)C)cn1,test_scaffolds
COc1cc(CNC(=O)CNC(=O)c2ccc(F)c(F)c2)ccn1,test_scaffolds
O=C(NC(c1ccccc1)c1ccncc1)c1cc(F)cc2[nH]cnc12,test_scaffolds
CC(C)c1nnc(NC(=O)C(Oc2ccccc2C#N)C(C)C)s1,test_scaffolds
Cc1nc2ccc(NC(=O)c3cc(F)cc4[nH]cnc34)cc2o1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Cn2ccc3ccccc32)c1C,test_scaffolds
NS(=O)(=O)Nc1cccc(NC(=O)Cn2ccc3ccccc32)c1,test_scaffolds
Cc1ccc(CC(=O)N(C)Cc2nccn2C(F)F)cn1,test_scaffolds
Cc1cc(NC(=O)Cn2ccc3ccccc32)ccc1-n1cnnn1,test_scaffolds
O=C(Nc1ccc2oc(=O)[nH]c2c1)c1cc(F)cc2[nH]cnc12,test_scaffolds
COc1ncccc1CNC(=O)Cn1ccc2ccccc21,test_scaffolds
CC(C)(C)C(=O)N1CCN(C(=O)Cn2ccc3ccccc32)CC1,test_scaffolds
O=C(NCc1cccc(NC(=O)C2CCC2)c1)c1n[nH]c(=O)[nH]1,test_scaffolds
COC(=O)c1sc(=NC(=O)C2CC(=O)N(C)C2)[nH]c1C,test_scaffolds
NC(=O)Cc1ccc(NC(=O)Cn2ccc3ccccc32)cc1,test_scaffolds
CSc1nsc(SCCC(=O)Nc2ccc(Cl)cn2)n1,test_scaffolds
CC(=O)N(C)Cc1cccc(NC(=O)Cn2ccc3ccccc32)c1,test_scaffolds
CC(NCc1cnn(C)c1)c1noc(-c2ccc(Cl)cc2)n1,test_scaffolds
COCc1nc2cc(NCc3cc(C#N)cs3)ccc2o1,test_scaffolds
COCc1nc2cc(NCc3sccc3C)ccc2o1,test_scaffolds
CCC(CCS(=O)(=O)c1ccccc1)NC(=O)c1ccccc1F,test_scaffolds
CCC(CCS(=O)(=O)c1ccccc1)NC(=O)c1ccc(F)cc1,test_scaffolds
CN(C)C(=O)N1CCN(C(=O)Cn2ccc3ccccc32)CC1,test_scaffolds
CCN(Cc1cccc(NC(=O)Cn2ccc3ccccc32)c1)C(C)=O,test_scaffolds
Cc1cnn(CCC(=O)N(Cc2ccc(C3CC3C)o2)C2CC2)c1,test_scaffolds
CC1(C)CN(C(=O)CCCOc2cccc(F)c2)CCO1,test_scaffolds
CC1(C)CN(C(=O)CCCOc2ccccc2F)CCO1,test_scaffolds
Cc1cnn(CCC(=O)NCCNC(=O)c2ccccc2Cl)c1,test_scaffolds
CS(=O)(=O)NC1CCCN(C(=O)c2cc(F)cc3[nH]cnc23)C1,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc(Sc3nccn3C)cc2)cn1,test_scaffolds
Cc1cnn(CCC(=O)Nc2ccc(Sc3nccn3C)cc2)c1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)c1ccn(-c2cccc(Cl)c2)n1,test_scaffolds
Cc1cnn(CCC(=O)NCC(C)N(C)c2ccccc2)c1,test_scaffolds
CCn1cnnc1CNC(=O)c1cc2ccccc2n1CC,test_scaffolds
CC1CN(C(=O)C(C)S(=O)(=O)c2ccc(F)cc2)c2ccccc21,test_scaffolds
CCOC(=O)Nc1ccc(NC(=O)Cn2ccc3ccccc32)cc1,test_scaffolds
Cc1ccc(CC(=O)Nc2cccc(-c3nc(C)cc(=O)[nH]3)c2)cn1,test_scaffolds
Cc1cnn(CCC(=O)NC2CC(C)(C)Cc3oc(C)cc32)c1,test_scaffolds
O=C(NCc1ccc(-n2cncn2)cc1)c1cc(F)cc2[nH]cnc12,test_scaffolds
Cc1cnn(CCC(=O)NCc2ccc(-n3cncn3)cc2)c1,test_scaffolds
CCOC(=O)NC1CCCN(C(=O)c2cc(F)cc3[nH]cnc23)C1,test_scaffolds
Cc1ccc(C(=O)OC(C)c2nccs2)c(=O)[nH]1,test_scaffolds
CC(C)Oc1ccc(CNC(=O)Cn2ccc3ccccc32)cn1,test_scaffolds
Cc1cnn(CCC(=O)NCCNC(=O)c2ccc(O)cc2)c1,test_scaffolds
Cc1ccc(CNC(=O)C(Oc2ccccc2C#N)C(C)C)s1,test_scaffolds
COCC(=O)N1CCN(C(=O)Cn2ccc3ccccc32)CC1,test_scaffolds
CN(C)C(=O)CCNC(=O)c1ccnc2ccccc12,test_scaffolds
Cc1ccn2c(=O)c(C(=O)NCCC(=O)N(C)C)cnc2c1,test_scaffolds
NC(=O)C1CCN(C(=O)Cn2ccc3ccccc32)C1,test_scaffolds
Cc1cnn(CCC(=O)NC2CCC3(CC2)OCCO3)c1,test_scaffolds
Cc1cnn(CCC(=O)Nc2ccc(CN3CCCC3=O)cc2)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)Cn2ccc3ccccc32)cc1,test_scaffolds
Cc1noc(NC(=O)CNC(=O)c2ccc(F)c(F)c2)n1,test_scaffolds
CC(=O)NC1CCCN(C(=O)c2cc(F)cc3[nH]cnc23)C1,test_scaffolds
CC(=O)NC1CCCN(C(=O)C(Oc2ccccc2C#N)C(C)C)C1,test_scaffolds
CCOc1cc(NC(=O)Cn2ccc3ccccc32)ccc1OC,test_scaffolds
CC(C)(C)NC(=O)c1cccc(NC(=O)Cn2ccc3ccccc32)c1,test_scaffolds
O=C(Cn1ccc2ccccc21)NCCc1c(F)cccc1F,test_scaffolds
CCNC(=O)CN(C)C(=O)c1sc2nc(C)cc(C)c2c1C,test_scaffolds
CCCC(=O)Nc1cccc(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
CC(O)C1CCN(C(=O)COc2cc(Cl)cc(Cl)c2)CC1,test_scaffolds
COCCOc1cccc(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
C#Cc1cccc(NC(=O)CN(C)C(=O)CCc2c(C)n[nH]c2C)c1,test_scaffolds
CCC(NC(=O)c1ccc[nH]1)c1ccccc1OCC(=O)N(C)C,test_scaffolds
Cc1nc(-c2c[nH]c(C(=O)N3CCCC3C3CCCCC3)c2)cs1,test_scaffolds
CCc1nc2cc(NC(=O)C(NC(C)=O)C(C)C)ccc2o1,test_scaffolds
CCc1nc2cc(NC(=O)c3sc(C)nc3C)ccc2o1,test_scaffolds
CCc1nc2cc(NC(=O)C(C)NC(C)=O)ccc2o1,test_scaffolds
CCc1nc2cc(NC(=O)c3cncn3-c3ccccc3)ccc2o1,test_scaffolds
CCc1nc2cc(NC(=O)CCCCNC(N)=O)ccc2o1,test_scaffolds
CCc1nc2cc(NC(=O)CCC(=O)N3CCOCC3)ccc2o1,test_scaffolds
CCc1nc2cc(NC(=O)CSc3nncn3C(C)C)ccc2o1,test_scaffolds
CCc1nc2cc(NC(=O)COc3cccc(OC)c3)ccc2o1,test_scaffolds
Cc1cc(=O)n(C)cc1NC(=O)Cc1ccc(-n2cccn2)cc1,test_scaffolds
Cc1ccc(-c2nnc(CCC(=O)N(C)Cc3ccccn3)o2)cc1,test_scaffolds
CC(NC(=O)c1ccc[nH]1)c1cccc(OCc2ccccn2)c1,test_scaffolds
CC(NC(=O)c1n[nH]c(=O)[nH]1)c1cccc(OCc2ccccn2)c1,test_scaffolds
Cc1cc(=O)n(C)cc1NC(=O)c1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(NCc1ccc(OCc2ccccn2)cc1)c1n[nH]c(=O)[nH]1,test_scaffolds
O=C(Oc1ccccc1)N1CCN(C(=O)c2ccc3cc[nH]c3c2)CC1,test_scaffolds
Cc1n[nH]c(C)c1CCC(=O)NCC(=O)Nc1ccccc1,test_scaffolds
Cc1noc(CCCC(=O)NCC(=O)Nc2ccccc2)n1,test_scaffolds
COc1ccccc1CN(C(=O)CCC(=O)N1CCOCC1)C1CC1,test_scaffolds
Oc1ccccc1N1CCN(CCNc2ccccn2)CC1,test_scaffolds
CCc1nc(C)c2c(C)c(C(=O)NC3CCOCC3)sc2n1,test_scaffolds
COCCOc1cc(C)ccc1NC(=O)Cn1ccc2ccccc21,test_scaffolds
CCOc1c(Cl)cc(CNC(=O)c2ccc[nH]2)cc1OC,test_scaffolds
O=C(Nc1ccc(Oc2ncccn2)cc1)c1ccc[nH]1,test_scaffolds
CCOc1cccc(NC(=O)c2c(C)nn3c(C)cc(C)nc23)c1,test_scaffolds
O=C(Nc1ccc2nc(-c3ccco3)[nH]c2c1)c1ccc[nH]1,test_scaffolds
Cc1n[nH]c(C)c1CCC(=O)Nc1ccc2[nH]c(-c3ccco3)nc2c1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)c3ccc[nH]3)c2)n[nH]1,test_scaffolds
COc1cccc2cc(C(=O)Nc3cccc(-c4n[nH]c(C)n4)c3)oc12,test_scaffolds
Cc1cnn(CCC(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)c1,test_scaffolds
CCOc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)c(C)c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)OC2CCN(CC(F)(F)F)CC2)cc1,test_scaffolds
N#Cc1cccc(C(=O)OC2CCN(CC(F)(F)F)CC2)c1,test_scaffolds
CNC(=O)c1cccc(C(=O)OC2CCN(CC(F)(F)F)CC2)c1,test_scaffolds
COc1ccccc1C(=O)OC1CCN(CC(F)(F)F)CC1,test_scaffolds
CCOc1ccc(NC(=O)c2cnc3sccn3c2=O)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)CCc2ccncc2)c(C)c1,test_scaffolds
CCCC(=O)NCC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
COc1cc(C)ccc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
COc1cc(C)ccc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
COc1cc(C)ccc1NC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
COc1cc(C)ccc1NC(=O)CCCNC(=O)C1CC1,test_scaffolds
COc1cc(C)ccc1NC(=O)c1cc(-c2cccs2)n[nH]1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)Cn2ccc3ccccc32)cc1,test_scaffolds
Cc1ccc(CC(=O)N2CCOC(c3ccc(Cl)cc3)C2)cn1,test_scaffolds
CCC(C)NC(=O)CCNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CCC(C)NC(=O)CCNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
COc1ccccc1OCCN(C)C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
COc1ccccc1OCCN(C)C(=O)c1ccc[nH]1,test_scaffolds
O=C(c1ccc(O)c(Cl)c1)N1CCCC1c1cccc(F)c1,test_scaffolds
NC(=O)NCc1ccc(C(=O)N2CCCC2c2cccc(F)c2)cc1,test_scaffolds
O=C(c1cnc2sccn2c1=O)N1CCCC1c1cccc(F)c1,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCCC2c2cccc(F)c2)s1,test_scaffolds
NC(=O)COc1cccc(C(=O)N2CCCC2c2cccc(F)c2)c1,test_scaffolds
O=C(CCn1ccccc1=O)Nc1ccc(-n2ccnc2)c(F)c1,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc(-n3ccnc3)c(F)c2)cn1,test_scaffolds
CCOC(=O)CSc1ccnc2cc(Cl)ccc12,test_scaffolds
Cc1cnc(C(NC(=O)NC2(c3ccccc3F)CC2)C2CC2)s1,test_scaffolds
O=C(NC(c1nccs1)C1CC1)N1CCN(c2ncccn2)CC1,test_scaffolds
CCCC(=O)NC(C)c1ccc(-c2ccncc2)cc1,test_scaffolds
CC(C)OCCN1CCN(C(=O)Cn2ncc3ccccc32)CC1,test_scaffolds
CC(NC(=O)C1CCCN1c1ncccn1)c1ccc(F)c(F)c1,test_scaffolds
Cc1cc(C)cc(CC(C)NC(=O)N(CCO)C2CC2)c1,test_scaffolds
COc1ccc(OCCNC(=O)c2nc(C)n3c2CCCC3)cc1,test_scaffolds
Cc1ccc(C2OCCCC2NC(=O)CN2CCCCC2=O)cc1,test_scaffolds
Cc1ccc(C2OCCCC2NC(=O)c2cnn(C)c2)cc1,test_scaffolds
CS(=O)c1ccc(NC(=O)Cn2ccc3ccccc32)cc1,test_scaffolds
CN(Cc1ccncc1)C(=O)NCCc1nc(C(F)(F)F)cs1,test_scaffolds
COC1(C)CC(NC(=O)Nc2ccc(CC#N)cc2)C1(C)C,test_scaffolds
O=C(NCc1nnc2n1CCC2)N1CCC1c1ccc(Cl)cc1,test_scaffolds
CCOC(C)c1nc(CN2CCN(C(=O)NC3CC3)CC2)cs1,test_scaffolds
CC(CNC(=O)NC(C)c1nncn1C)Sc1ccccc1,test_scaffolds
COc1ccc2[nH]cc(CCNS(=O)(=O)c3cccnc3)c2c1,test_scaffolds
Cc1csc(C2CCN(S(=O)(=O)CCOC(C)C)CC2)n1,test_scaffolds
O=S(=O)(CC1CCCCO1)NCCc1nc2ccccc2s1,test_scaffolds
O=C1CCC(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)N1,test_scaffolds
Cc1cnc(CCNC(=O)NCCc2nc3ccccc3s2)s1,test_scaffolds
Cn1cc(CC2CCN(c3ncnc4c3oc3ccccc34)C2)cn1,test_scaffolds
COc1cc(Cl)ccc1CNC(=O)N(C)Cc1nccs1,test_scaffolds
OCC1(CNc2nn3cc(-c4ccc(F)cc4)nc3s2)CC1,test_scaffolds
CC(CNc1nc2ccccc2c(=O)[nH]1)CC1(C)OCCO1,test_scaffolds
CCN(C)C(=O)NC(C)c1ccc(-c2ccncc2)cc1,test_scaffolds
CC(NC(=O)NCCCO)c1ccc(-c2ccncc2)cc1,test_scaffolds
Cc1occc1CNS(=O)(=O)c1c[nH]c(C(C)C)n1,test_scaffolds
CC(CNC(=O)CCc1cccnc1)Oc1ccccc1F,test_scaffolds
Cn1c(CCCNc2nccnc2C#N)nc2ccccc21,test_scaffolds
CC(C)c1nncn1CCNC(=O)c1cc2c([nH]c1=O)CCCC2,test_scaffolds
CCCC(C)(CO)NC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
Cn1c(CCNC(=O)Nc2cccnc2)nc2ccc(F)cc21,test_scaffolds
Cn1cc(CC2CCN(S(=O)(=O)CCCCC#N)C2)cn1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(Cc3cnn(C)c3)C2)cc1C,test_scaffolds
CC(OC(=O)c1ccoc1)c1nc2ccccc2n1C,test_scaffolds
Cc1noc(C)c1N(C)C(=O)c1ccccc1C(F)(F)F,test_scaffolds
COc1ccc(-c2ccc(CNS(N)(=O)=O)s2)cc1,test_scaffolds
O=C(NCc1nc2ccc(F)cc2[nH]1)C1CCCO1,test_scaffolds
O=C(CCc1ccco1)NCc1nc2ccc(F)cc2[nH]1,test_scaffolds
CC(O)(CNC(=O)c1cc(F)c(F)c(F)c1)c1cccs1,test_scaffolds
CC(O)(CNC(=O)c1cccc(-n2cnnn2)c1)c1ccsc1,test_scaffolds
CCCC(=O)N1CCCC1C(=O)NCC(C)(O)c1ccsc1,test_scaffolds
Cn1cc(C(C)(O)CNC(=O)c2ccc(F)c(F)c2)cn1,test_scaffolds
Cn1cc(C(C)(O)CNC(=O)c2cc(F)c(F)c(F)c2)cn1,test_scaffolds
Cc1cc(C(C)(O)CNC(=O)Cc2noc3ccccc23)c(C)o1,test_scaffolds
O=C(NCC1OCCc2sccc21)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
N#CC(c1ccccc1)N1CCN(CC(=O)NCC(F)(F)F)CC1,test_scaffolds
CCCNC(=O)CN1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
Cn1ccc(NS(=O)(=O)c2cc3cc(Cl)ccc3s2)n1,test_scaffolds
Cc1nccc(C(=O)N2CC(OCc3cccc4ccccc34)C2)n1,test_scaffolds
O=C(Cn1cncn1)N1CC(OCc2cccc3ccccc23)C1,test_scaffolds
O=C(CCn1cncn1)N1CC(OCc2cccc3ccccc23)C1,test_scaffolds
CS(=O)(=O)N1CC(CCN2CCCC2=O)c2ccccc21,test_scaffolds
CCOC(=O)c1nccc(-c2ccccc2)c1C#N,test_scaffolds
CN(C)C(=O)c1ccc(N2CCC(c3ccc(O)cc3)CC2)nc1,test_scaffolds
CNC(=O)c1cccc(N2CCC(c3ccc(O)cc3)CC2)n1,test_scaffolds
C#CCNC(=O)c1ccc(N2CCC(c3ccc(O)cc3)CC2)nc1,test_scaffolds
CSc1ccc(NCCCc2nc3ccccc3[nH]2)nn1,test_scaffolds
O=C(NCCCCOc1ccccc1)c1occc1Br,test_scaffolds
Cc1ccnc(NC(=O)CN(C)c2cc(C(F)(F)F)ccn2)c1,test_scaffolds
Cc1ccn(-c2ccc(NCc3nc(-c4cccs4)n[nH]3)nn2)n1,test_scaffolds
Cc1ccc(CCNc2ccccc2S(C)(=O)=O)cn1,test_scaffolds
Cc1ccc(CCNc2ncccc2-c2nc(C)no2)cn1,test_scaffolds
COc1ccccc1CC(C)N(C)C(=O)c1nccnc1N,test_scaffolds
Cc1nc(CC(=O)NC(C)c2ccc(-c3cccnc3)cc2)cs1,test_scaffolds
CC(NC(=O)CCc1ccco1)c1ccc(-c2cccnc2)cc1,test_scaffolds
Cc1cc(C)n(-c2ccc(N(C)Cc3nc4ccccc4n3C)nn2)n1,test_scaffolds
N#Cc1ccc(CNc2nc3ccccc3cc2CO)cc1,test_scaffolds
N#Cc1ccc(CNc2nc3ccccc3cc2CO)c(F)c1,test_scaffolds
CSc1nc(C2CC2)nc(C)c1C(=O)NCc1cc(C)on1,test_scaffolds
COC(=O)c1ccc(NCCCc2nc3ccccc3n2C)nn1,test_scaffolds
Cn1c(CCCNc2ccc3nnc(C4CC4)n3n2)nc2ccccc21,test_scaffolds
COCC(NC1=NS(=O)(=O)c2ccccc21)c1ccc(C)o1,test_scaffolds
Cc1cc(C(=O)CN2CCN(C(=O)c3cccc(O)c3)CC2)c(C)[nH]1,test_scaffolds
O=C(c1ccc2c(c1)COCO2)N(Cc1ccsc1)C1CC1,test_scaffolds
Cc1ccc(N2CCCC2)c(C(=O)NCc2ccc(C(N)=O)o2)c1,test_scaffolds
Cn1c(CCCNc2ccccc2S(C)(=O)=O)nc2ccccc21,test_scaffolds
N#Cc1nccnc1N1CC(CCN2CCCC2=O)c2ccccc21,test_scaffolds
NC(=O)c1ccnc(NCC2(CN3CCOCC3)CCCCC2)c1,test_scaffolds
CCCn1cc(NC(=O)Nc2ccc(CC#N)cc2)cn1,test_scaffolds
O=C(NCc1ccon1)C1COc2ccccc2C1,test_scaffolds
CCc1ccc(S(=O)(=O)NCCc2nnc3ccccn23)s1,test_scaffolds
O=S(=O)(NCCc1nnc2ccccn12)c1cccc(F)c1F,test_scaffolds
CC1CCCN(S(=O)(=O)NCCc2nnc3ccccn23)C1,test_scaffolds
COC1(C)CC(NC(=O)Nc2ccc3c(c2)oc(=O)n3C)C1(C)C,test_scaffolds
CN(Cc1ncnn1C)C(=O)Nc1ccc(F)c(-n2cccc2)c1,test_scaffolds
Cc1nc2n(n1)CCCC2NS(=O)(=O)CCOC(C)C,test_scaffolds
O=C(Nc1cnn(CC(F)F)c1)N1CCN(c2ccccc2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CC(CCN2CCCC2=O)c2ccccc21,test_scaffolds
FC(F)n1ccnc1Cn1ccc(-c2ccsc2)n1,test_scaffolds
O=C(NCCO)c1ccc(OCc2nccn2C(F)F)cc1,test_scaffolds
CC(Oc1ccc(OCc2nccn2C(F)F)cc1)C(N)=O,test_scaffolds
COC(=O)Nc1cccc(OCc2nccn2C(F)F)c1,test_scaffolds
N#CCc1ccc(OCCn2cc(-n3cccc3)cn2)cc1,test_scaffolds
O=C(Cn1cc(-n2cccc2)cn1)NCC1CCC1,test_scaffolds
COc1ccc(OCc2nccn2C(F)F)cc1OC,test_scaffolds
COC(=O)Nc1ccccc1OCc1nccn1C(F)F,test_scaffolds
CCCCOCC(=O)Nc1cc(C2CCOCC2)[nH]n1,test_scaffolds
COc1ccccc1OC(C)CNC(=O)c1cccn1C,test_scaffolds
CC(CNC(=O)C1CC1c1cccnc1)Sc1ccccc1,test_scaffolds
Cc1cc(NC2CCN(CC(F)(F)F)C2=O)ccc1-n1cnnn1,test_scaffolds
CN1CCC(Nc2ccccc2NC(=O)c2ccc(Cl)cc2)C1=O,test_scaffolds
CC(C)C(c1cccnc1)N(C)C(=O)c1occc1Br,test_scaffolds
Cc1cc(C)n(-c2ccc(NC3CCN(C)C3=O)cc2F)n1,test_scaffolds
Cn1cc(C#N)cc1C(=O)N(c1cccc2cccnc12)C1CCC1,test_scaffolds
COCCN(Cc1ccc(F)cc1Cl)C(=O)c1cc(C#N)cn1C,test_scaffolds
CCOCc1ccc(NC2CCN(c3sccc3C#N)C2=O)cc1,test_scaffolds
Cc1ccc(NCC(=O)NCc2ccco2)cc1C(=O)N(C)C,test_scaffolds
O=C(c1ccc(F)cc1)N1CCc2c(cccc2N2CCOC2=O)C1,test_scaffolds
CCc1cnc(CCNC(=O)Cn2c(=O)cnc3ccccc32)s1,test_scaffolds
CCc1cnc(CCNC(=O)c2cc(Br)cn2C)s1,test_scaffolds
CC(=O)c1ncc(C(F)(F)F)cc1S(=O)(=O)c1ccccc1,test_scaffolds
CN1CCOC(C(=O)NCc2ccccc2COc2ccccc2)C1,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1ccc(Br)cc1,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1cccc(Br)c1,test_scaffolds
N#Cc1ccc(C(=O)NCCC(O)c2ccccc2)cc1,test_scaffolds
COc1ccc(C(=O)NCCC(O)c2ccccc2)c(OC)c1,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1ccc(F)c(F)c1,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1cc(Cl)ccc1Cl,test_scaffolds
COc1cccc(C(=O)NCCC(O)c2ccccc2)c1OC,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1ccccc1Cl,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1ccccc1F,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1ccccc1,test_scaffolds
Cc1ccc(C)c(C(=O)NCCC(O)c2ccccc2)c1,test_scaffolds
Cc1cc(C)cc(C(=O)NCCC(O)c2ccccc2)c1,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1ccc(Cl)cc1,test_scaffolds
Cc1ccc(C(=O)NCCC(O)c2ccccc2)cc1C,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1ccc(F)cc1Cl,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1c(F)cccc1Cl,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1ccc(F)cc1,test_scaffolds
COc1cccc(C(=O)NCCC(O)c2ccccc2)c1,test_scaffolds
COc1cc(OC)cc(C(=O)NCCC(O)c2ccccc2)c1,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1ccccc1Br,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1ccc(Cl)c(Cl)c1,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1ccc2ccccc2c1,test_scaffolds
CCc1ccc(C(=O)NCCC(O)c2ccccc2)cc1,test_scaffolds
COc1ccccc1C(=O)NCCC(O)c1ccccc1,test_scaffolds
COc1ccc(C(=O)NCCC(O)c2ccccc2)cc1,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1ccc(Cl)cc1Cl,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1ccccc1C(F)(F)F,test_scaffolds
CCC(=O)Nc1ccc(C(C)NC(=O)C(O)c2ccccc2)cc1,test_scaffolds
CS(=O)(=O)c1nccn1Cc1csc(-c2ccccn2)n1,test_scaffolds
O=c1[nH]c(=O)n(Cc2nc(Cc3ccccc3)no2)cc1Cl,test_scaffolds
Cc1cc(=O)c(C(=O)NCCCN(C)c2ccc(F)cc2)c[nH]1,test_scaffolds
O=C(CCc1cccnc1)N1CCC(CSc2ccccc2)C1,test_scaffolds
Cc1nsc(N2CCCN(C(=O)c3cc4ccccc4o3)CC2)n1,test_scaffolds
Cc1nsc(N2CCCN(C(=O)C3(c4ccccc4)CC3)CC2)n1,test_scaffolds
O=C(Cn1ncn2nccc2c1=O)N1CCCC2(CCCCCC2)C1,test_scaffolds
COCc1cc(C(=O)N2CCCC3(CCCCCC3)C2)no1,test_scaffolds
CCN(Cc1ccoc1)C(=O)c1cc(C)c(C)c(S(N)(=O)=O)c1,test_scaffolds
COC(CNC(=O)c1cnc(C)cn1)c1cccc(Cl)c1,test_scaffolds
COC(CNC(=O)c1cnccn1)c1cccc(Cl)c1,test_scaffolds
COC(CNC(=O)c1cnc[nH]1)c1cccc(Cl)c1,test_scaffolds
CCC(NC(=O)c1ccc2c(c1)COCO2)c1nc2ccccc2[nH]1,test_scaffolds
CC1CN(C(=O)Cc2cnn(C)c2)c2cc(Cl)ccc2O1,test_scaffolds
COc1nc(C)cc(C)c1CNC(=O)C(C)Cc1c(C)n[nH]c1C,test_scaffolds
CC(C)(C)OC(=O)NCC1CCCN1C(=O)c1cc(Cl)c[nH]1,test_scaffolds
CC(=O)c1ccccc1C(=O)N1CCCN(c2ncccn2)CC1,test_scaffolds
Cc1nn2cccnc2c1C(=O)NCC(C)Oc1ccc(Cl)cc1,test_scaffolds
NC(=O)c1nccnc1C(=O)N1CCC(c2ccc(F)c(F)c2)CC1,test_scaffolds
O=C(Cc1ccon1)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1,test_scaffolds
Cn1cccc1C(=O)NC1(c2cccc(F)c2)CCOCC1,test_scaffolds
O=C(NC1(c2cccc(F)c2)CCOCC1)C1CC2CCC1O2,test_scaffolds
COc1ccsc1C(=O)NC1(c2cccc(F)c2)CCOCC1,test_scaffolds
CC(C)Nc1ncccc1C(=O)NCc1ncc[nH]1,test_scaffolds
CN(C(=O)CC1(O)CCCC1)c1ccc(Oc2ccccn2)cc1,test_scaffolds
NC(=O)c1ccccc1Oc1ccc(NC(=O)CC2CC2)cc1,test_scaffolds
COc1ncccc1N(C)C(=O)c1oc(-c2ccccc2)nc1C,test_scaffolds
Cc1n[nH]c(SCC(=O)N2CCc3cc(F)ccc3C2C)n1,test_scaffolds
COc1ccsc1C(=O)N1CCN(c2nc(C)ns2)CC1,test_scaffolds
CC(C)(C)c1ccc(O)c(NC(=O)c2ncoc2C2CCCO2)c1,test_scaffolds
CN1CCOC(C(=O)N2CCC3(CCCCC3)C2)C1,test_scaffolds
Cc1cc(NCCNC(=O)C2CCCC(C)C2)n2ncnc2n1,test_scaffolds
CC1CCC(N(CC2CCCO2)C(=O)c2nccn3ccnc23)CC1,test_scaffolds
CCOCC1CCN(C(=O)NCc2coc(-c3ccccc3)n2)C1,test_scaffolds
CCOCC1CCN(C(=O)NC2CCCN(c3cnn(C)c3)C2)C1,test_scaffolds
Cn1ccc(CNC(=O)Nc2ccc3c(c2)OC(C)(C)O3)c1,test_scaffolds
CC(NC(=O)N1CCNC(=O)CC1)c1c(F)cccc1Cl,test_scaffolds
Cc1nc(CN(C)CCS(=O)(=O)c2ccc(C#N)cc2)cs1,test_scaffolds
Cc1ccccc1Cc1nc(CSc2nnnn2C(C)C)no1,test_scaffolds
CCNC(=O)N1CC(CCN2CCCC2=O)c2ccccc21,test_scaffolds
C#CCNC(=O)N1CC(CCN2CCCC2=O)c2ccccc21,test_scaffolds
CNC(=O)N1CC(CCN2CCCC2=O)c2ccccc21,test_scaffolds
Cn1cc(C#N)cc1C(=O)N(Cc1ccc(F)cc1)CC(F)(F)F,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)CCC3)cc1F,test_scaffolds
Cc1nc(C(=O)N(C)CCOc2cccc(F)c2)c2n1CCCC2,test_scaffolds
O=C(C#Cc1ccccc1)N1CCN(C(=O)c2ccsc2)CC1,test_scaffolds
COCC(=O)N(Cc1cccc(C)n1)Cc1cccc(C)n1,test_scaffolds
Cc1cccc(CN(Cc2cccc(C)n2)C(=O)C(C)C)n1,test_scaffolds
Cc1nsc(N2CCN(CCOc3ccc(C#N)cc3)CC2)n1,test_scaffolds
CCc1noc(CN2CC(C)CN(C(C)=O)c3ccccc32)n1,test_scaffolds
O=C(CNC1(c2nccs2)CCCC1)NCC(F)(F)F,test_scaffolds
Cc1cccc(C(=O)NCCNC(=O)C#Cc2ccccc2)c1,test_scaffolds
Cc1nc(CNC(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)oc1C,test_scaffolds
Cc1csc(C2(NCc3nnc(-c4ccco4)o3)CCCC2)n1,test_scaffolds
Cc1ccc(NC(=O)NC2CCCCC2CO)c(C)c1,test_scaffolds
CCOCC1CCN(C(=O)Nc2ccccc2-c2noc(C)n2)C1,test_scaffolds
COc1ccc(NC(=O)NC2CCCCC2CO)cc1C,test_scaffolds
CC(C)n1ncc2ccc(NC(=O)NC3C=CC(CO)C3)cc21,test_scaffolds
COCc1cc(C(=O)N2Cc3ccccc3N(C)CC2C)no1,test_scaffolds
CCC(=O)N1CCCC(C(=O)N2Cc3ccccc3N(C)CC2C)C1,test_scaffolds
CCN(C)c1cccc(NC(=O)NC2CCCCC2CO)c1,test_scaffolds
COC(C)c1cccc(NC(=O)NC2CCCCC2CO)c1,test_scaffolds
CC1CN(C)c2ccccc2CN1C(=O)CCC1CCCO1,test_scaffolds
CC1CN(C)c2ccccc2CN1C(=O)c1ccon1,test_scaffolds
CCc1ocnc1C(=O)N1Cc2ccccc2N(C)CC1C,test_scaffolds
O=C(C#Cc1ccccc1)NCCNC(=O)c1ccc(F)cc1F,test_scaffolds
CC(C)(C)c1cc(NC(=O)NC2CCCCC2CO)no1,test_scaffolds
CNC(=O)C(C)CN(C)C(=O)Nc1c(Cl)cc(C)c2ncccc12,test_scaffolds
CCN(C)c1ccccc1NC(=O)NC1CCCCC1CO,test_scaffolds
Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)Nc1cnc2onc(C)c2c1,test_scaffolds
O=C(Nc1ccc(-c2nccn2C(F)F)cc1)NC1C=CC(CO)C1,test_scaffolds
CCOCc1ccc(NC(=O)NC2CCCCC2CO)cc1,test_scaffolds
COc1cc(OC)cc(C2CCN(C(=O)CCc3ccc(C)o3)C2)c1,test_scaffolds
O=C(Nc1ccn(CCc2ccccn2)n1)NC1CCCCC1CO,test_scaffolds
Cc1ccsc1-c1cccc(NC(=O)C2CCCN2C(N)=O)c1,test_scaffolds
Cn1cc(Br)cc(NC(=O)c2cscn2)c1=O,test_scaffolds
CC1CC1C(=O)NCC1(CN2CCOCC2)CCCCC1,test_scaffolds
O=C(NCC1(CN2CCOCC2)CCCCC1)C1CC1,test_scaffolds
Nc1ncc(S(=O)(=O)NCc2ccco2)cc1Cl,test_scaffolds
O=C(NC1c2ccccc2CC1O)c1ccn(-c2ccc(F)cc2)n1,test_scaffolds
O=C(NC1c2ccccc2CC1O)C1CCN(c2cnccn2)CC1,test_scaffolds
Cn1c(=O)n(CC(=O)NC2c3ccccc3CC2O)c2ccccc21,test_scaffolds
O=C(NC1c2ccccc2CC1O)c1ccn(-c2ccccc2F)n1,test_scaffolds
CC(C)(C)C(=O)N1CCC(C(=O)NC2c3ccccc3CC2O)CC1,test_scaffolds
CCOc1ccc(CNC(=O)C2CCCN2c2ncccn2)cc1C,test_scaffolds
COC(=O)C1CN(C(=O)c2nc(C)n3c2CCCC3)c2ccccc21,test_scaffolds
CC(C)(CCCNC(=O)c1cccc2[nH]ccc12)C1OCCO1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(C)NC(=O)CCc3cccnc3)cc2)n1,test_scaffolds
Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N1CCc2ccccc2CC1,test_scaffolds
Cc1nc(C(C)C)[nH]c(=O)c1C(=O)N1CC=C(c2cccs2)CC1,test_scaffolds
Cc1nc(CNC(=O)c2cc(C3CC3)nc3ccc(Cl)cc23)no1,test_scaffolds
CN(C)c1ccc(C(=O)NCC(C)(O)C2CCCC2)cc1,test_scaffolds
O=C(NCCc1nc[nH]n1)C1CN(Cc2ccccc2)CCO1,test_scaffolds
CC1CCCC(OCC(=O)NCCc2nc[nH]n2)C1,test_scaffolds
Cc1csc(CN(CC2CCCO2)C(=O)Cc2ccccc2O)n1,test_scaffolds
CC(CNC(=O)c1ccc(S(N)(=O)=O)c(F)c1)c1cccs1,test_scaffolds
Cc1cnc(C(=O)N2CC(C(C)C)Nc3ccccc32)cn1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NCC(C)c2ccsc2)c(C)o1,test_scaffolds
Cc1cc(C(=O)NCC(=O)N(C)C(C)Cc2cccs2)c(C)o1,test_scaffolds
CC(C)(O)CNC(=O)CCSc1ccnc2cc(Cl)ccc12,test_scaffolds
Cc1cc(C(C)(O)CNC(=O)c2cc(C)n(C3CC3)c2C)c(C)o1,test_scaffolds
Cc1cnc(C(=O)NC(C)C(O)c2c(F)cccc2Cl)cn1,test_scaffolds
CCOc1ncccc1CNC(=O)c1cc(C(C)C)nn1C,test_scaffolds
CC(=O)N1Cc2ccccc2CC1C(=O)NCC(C)(O)c1ccco1,test_scaffolds
CCC(NC(=O)Cn1ncc2ccccc21)c1nc(C)n[nH]1,test_scaffolds
CCOC1CCN(C(=O)c2cc(C(C)C)nn2C)CC1,test_scaffolds
Cc1cccc(CN(Cc2cccc(C)n2)C(=O)c2ccc[nH]2)n1,test_scaffolds
O=C(NCc1csc(CCc2ccccc2)n1)C1CCCOC1,test_scaffolds
CCOC(=O)c1ccnc2c(Br)cccc12,test_scaffolds
N#Cc1cccnc1N1CCc2[nH]nc(Cc3cccs3)c2C1,test_scaffolds
Cn1cc(-c2ccnc(N3CCCC(C(F)(F)F)C3)n2)cn1,test_scaffolds
O=C(c1ccc(-c2ccco2)cc1)N1CCCC(c2cc(=O)[nH]cn2)C1,test_scaffolds
Cc1cnc(NC2CCOCC2)nc1-c1cnn(C)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCc2ncc(Br)cc2C1,test_scaffolds
Cn1c(=O)n(C2CCN(c3ccccc3)CC2)c2ccccc21,test_scaffolds
CCOC(=O)c1cc2c(Br)cncc2[nH]1,test_scaffolds
CCOC(=O)c1ccnc2ccc(Br)cc12,test_scaffolds
COC(=O)c1ccnc2cc(Br)ccc12,test_scaffolds
COC(=O)c1nc2ccc(Br)cc2o1,test_scaffolds
COC(=O)c1nc2cccc(Br)c2o1,test_scaffolds
COC(=O)c1cnc2cc(OC)ccc2c1Cl,test_scaffolds
CC(C)(C)c1nc2ccc(Cl)c(S(N)(=O)=O)c2o1,test_scaffolds
Cc1ncc(C(=O)N2CCN(c3ccccc3Cl)C(=O)C2)c(=O)[nH]1,test_scaffolds
CCCc1cc(C(=O)N2CC(O)C(N3CCOCC3)C2)no1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3cc(C)ccc3O)CC2=O)c1,test_scaffolds
Cc1cccc(C)c1CN1CCn2nc(CNC(=O)N(C)C)cc2C1,test_scaffolds
Cc1cc(F)ccc1CN1CCn2nc(CNC(=O)N(C)C)cc2C1,test_scaffolds
O=C(Cc1cccnc1)N1CCN(CCOc2ccccc2)CC1,test_scaffolds
CCc1ccccc1C(=O)N1CCN(c2ccccc2OC)C(=O)C1,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2cccc(C)c2C)CC1=O,test_scaffolds
CCCc1cc(C(=O)N2CC(CCC)C(NS(C)(=O)=O)C2)no1,test_scaffolds
COc1ccc(C(=O)N2CCN(c3ccccc3C)C(=O)C2)cc1C,test_scaffolds
COc1ccccc1OCc1nc2ccc(F)cc2[nH]1,test_scaffolds
CCC(CCS(=O)(=O)c1ccccc1)NC(=O)c1ccc(C)cc1,test_scaffolds
NC(=O)c1cc(Cc2cccc(-n3cccn3)c2)ccc1F,test_scaffolds
Cc1ncsc1CCC(=O)NCCN1CCNC1=O,test_scaffolds
Cc1ccccc1SC1CCN(C(=O)CCc2nncn2C)CC1,test_scaffolds
CCOc1cccc(CN2CCn3nc(CNC(C)=O)cc3C2)c1,test_scaffolds
Cc1cc(C(=O)N(C)CC2CCN(c3ccccc3)C2)c(C)o1,test_scaffolds
Cc1ccc(OCC2CCCN(C(=O)CCCn3cnnn3)C2)cc1,test_scaffolds
Cc1nc2cc(C(=O)N(C)Cc3cc(-c4ccncc4)no3)ccc2[nH]1,test_scaffolds
O=C(Cc1ccsc1)N1CCC(c2nnc3n2CCCCC3)CC1,test_scaffolds
CC1CN(c2ccccc2Cl)C(=O)CN1C(=O)c1cccc(O)c1,test_scaffolds
COc1ccccc1OC1CN(C(=O)c2cccc(-c3ccco3)c2)C1,test_scaffolds
COc1ccc(-c2cn(CCn3nc(C)nc3C)nn2)c(C)c1C,test_scaffolds
CCC(=O)NCC1CC(F)CN1C(=O)CCc1c(C)nn(C)c1C,test_scaffolds
Cc1ncsc1CCC(=O)N1CCOc2ccc(Cl)cc2C1,test_scaffolds
COc1ccccc1N1CCN(C(=O)CCc2n[nH]c(N)n2)CC1=O,test_scaffolds
CCc1nnc(CNC(=O)CCc2c(C)nn(C)c2C)s1,test_scaffolds
COC(=O)NC(C)C(=O)N1CCN(Cc2ccc(C)cc2)C(=O)C1,test_scaffolds
O=C(c1ccc2nnnn2c1)N1Cc2ccccc2C(O)C1,test_scaffolds
Cc1nc(C)c(C(=O)N2Cc3ccccc3C(O)C2)s1,test_scaffolds
COc1cccc(N2CCN(Cc3c(C)nn(C)c3C)CC2=O)c1,test_scaffolds
O=C(c1ccc2ncccc2c1)N1CCCN(c2ccc(F)cc2)CC1,test_scaffolds
Cc1nc(CCNC(=O)c2cc(C(C)C)nn2C)sc1C,test_scaffolds
COCC1CCCN1C(=O)CCc1c(C)nn(C)c1C,test_scaffolds
Clc1ccc(-c2ncc(-c3nccn3CC3CCCO3)cn2)cc1,test_scaffolds
O=C(c1cnn2ccccc12)N1CCCCC1CCc1cccs1,test_scaffolds
Cc1ncsc1CCC(=O)N1CCN(CCn2cncn2)CC1,test_scaffolds
Cc1cc(C(=O)N(C)C(c2ccccn2)C2CC2)c2cccc(C)c2n1,test_scaffolds
N#Cc1ccccc1N1CCN(C(=O)Cn2nnnc2N)CC1=O,test_scaffolds
Cc1ocnc1C(=O)N1CCC(CCc2ccccc2)CC1,test_scaffolds
Cc1ccc(N2CC(C)N(C(=O)c3c(F)cccc3F)CC2=O)cc1,test_scaffolds
Cc1nc(CN2CC(=O)N(c3cccc(Cl)c3)CC2C)co1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)NCc1coc(-c2ccccc2)n1,test_scaffolds
CN(Cc1cc(-c2cccnc2)no1)C(=O)Cc1cccnc1,test_scaffolds
Cc1ncsc1CCC(=O)NCc1oc2ccccc2c1C,test_scaffolds
CC(=O)NCCC1CCCCN1C(=O)CCc1n[nH]c(C)n1,test_scaffolds
O=C(CCCc1cn[nH]c1)N1CCN(CCn2cncn2)CC1,test_scaffolds
CC(=O)NCc1cc2n(n1)CCN(Cc1ccc(C)cc1F)C2,test_scaffolds
CCc1ccccc1CN1CCn2nc(CNC(C)=O)cc2C1,test_scaffolds
CCCc1cc(C(=O)NC(CC(C)C)c2cccnc2)n(C)n1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)N(C)Cc1cc2cc(F)ccc2[nH]1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)c1cc(C(C)C)on1,test_scaffolds
O=C1CC(n2ccnc2-c2cccnc2)CN1c1ccccc1Cl,test_scaffolds
Cc1cccc(N2CC(C)N(C(=O)c3ccc(F)cc3)CC2=O)c1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccc(C)cc3C)CC2=O)cc1,test_scaffolds
O=C(CCC(F)(F)F)N1CCCC(OCc2cccnc2)C1,test_scaffolds
CC(=O)Nc1ccc(-c2cn(C(C)c3ncccc3C)nn2)cc1,test_scaffolds
CCCn1cc(CN2CCN(c3ccccc3C)C(=O)C2)c(C)n1,test_scaffolds
CCCN(CCOC)C(=O)c1cc(C)nc2cc(F)ccc12,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3cccc(O)c3C)CC2=O)cc1,test_scaffolds
O=C(CCCc1cccs1)N1CCC(CCn2cccn2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)C(=O)C2)ccc1F,test_scaffolds
CC(=O)c1cccc(C(=O)N2CCN(c3ccccc3C)C(=O)C2)c1,test_scaffolds
CCCc1cc(C(=O)NC(Cc2c[nH]cn2)C(N)=O)no1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)NCc1cn2c(n1)SCC2,test_scaffolds
CSc1ccccc1C(=O)N(C)C(C)c1nc(C)sc1C,test_scaffolds
Cc1ccc(-c2noc(-c3c(C)cc(C)[nH]c3=O)n2)nn1,test_scaffolds
CC(=O)NCc1cc2n(n1)CCN(Cc1cccc(C#N)c1)C2,test_scaffolds
CN(Cc1csc(-c2cccs2)n1)C(=O)C(N)c1ccccc1,test_scaffolds
Cc1ccc(N2CC(C)N(C(=O)c3ccc(F)cc3C)CC2=O)cc1,test_scaffolds
N#Cc1ccccc1N1CCN(C(=O)CCc2cccnc2)CC1=O,test_scaffolds
Cc1ccc(N2CC(C)N(C(=O)c3ccc(C)c(F)c3)CC2=O)cc1,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2cc(F)cc(C#N)c2)CC1=O,test_scaffolds
COCCCC1CCCCN1C(=O)c1cc(C(C)C)nn1C,test_scaffolds
COc1ccc(CN2CCn3nc(CNC(C)=O)cc3C2)cc1OC,test_scaffolds
NC(=O)c1ccc(-n2ccnc2-c2c[nH]cn2)cc1,test_scaffolds
Cn1cccc1-c1cc(C(=O)N2CCCCCC2c2ccco2)[nH]n1,test_scaffolds
O=C(C1CCOCC1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
COc1ccc(N2CCN(Cc3cc(C(C)(C)C)[nH]n3)CC2=O)cc1,test_scaffolds
COc1ccccc1N1CCN(C(=O)C2CCOCC2)CC1(C)C,test_scaffolds
O=C(CCn1cnnc1)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
O=C(c1cn2cccnc2n1)N1CCCCC1CCc1cccs1,test_scaffolds
Cc1cccc(C)c1OC1CN(C(=O)c2cnc3ccccc3c2)C1,test_scaffolds
CCn1nc(C)c(CCNC(=O)c2cc(C(C)C)on2)c1C,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)NC(CC(C)(C)C)c1cccnc1,test_scaffolds
Cc1cccc2[nH]c(C3CCCN(C(=O)c4ccnn4C)C3)nc12,test_scaffolds
Cn1ccnc1-c1nccn1CC(CO)Cc1ccsc1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)NCCS(=O)(=O)N1CCCC1,test_scaffolds
Cc1ncsc1CCC(=O)NC1COC2(CCCC2)C1,test_scaffolds
O=C(Cn1nc2ccccc2n1)N1CCN(CCn2cncn2)CC1,test_scaffolds
O=C(c1ccncc1)N1CCC(c2nccn2Cc2ccccc2)CC1,test_scaffolds
CC(=O)NCc1cc2n(n1)CCN(Cc1ccc(C)c(F)c1C)C2,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2ccccc2Cl)CC1=O,test_scaffolds
c1cnnc(-c2noc(-c3n[nH]c4c3CCCC4)n2)c1,test_scaffolds
CN(Cc1nc(-c2cccnc2)no1)C(=O)CCCn1cncn1,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2ccc(C)c(O)c2)CC1=O,test_scaffolds
CCCC1CN(c2ncnc3sccc23)CC1NS(C)(=O)=O,test_scaffolds
Cc1cc(F)ccc1C(=O)N1CCN(c2ccccc2C)C(=O)C1,test_scaffolds
Cc1c(F)cccc1CN1CCn2nc(CNC(=O)N(C)C)cc2C1,test_scaffolds
O=C(c1cc(-c2ccccc2)on1)N1CC(c2cccnc2)C1,test_scaffolds
COc1ccc(N2CCN(Cc3coc(C)n3)CC2=O)cc1,test_scaffolds
CNc1nc(N2CCC3(CC2)Nc2ccccc2NC3=O)ncc1F,test_scaffolds
Cc1noc(C)c1CCC(=O)N1CCCC(OCc2ccccn2)C1,test_scaffolds
CCNc1ccnc(N2CCC3(CC2)Nc2ccccc2NC3=O)n1,test_scaffolds
CS(=O)(=O)NCCCc1cnc2ccccc2c1,test_scaffolds
CCCc1cc(C(=O)N2CC(CO)C(CO)C2)no1,test_scaffolds
Cc1cc(C(=O)N2CCN(c3ccccc3C)C(=O)C2)ccc1Cl,test_scaffolds
Cc1cccc(C)c1OC1CN(C(=O)Cn2cnc3ccccc32)C1,test_scaffolds
COc1ccc(N2CCN(C(=O)CCc3n[nH]c(C)n3)CC2=O)cc1,test_scaffolds
CCCc1cc(C(=O)NCc2nc(C3CCCCC3)no2)n(C)n1,test_scaffolds
Cc1ccc(C2(C(=O)N3CCN(c4ccccc4)C(=O)C3)CC2)cc1,test_scaffolds
COc1ncccc1C(=O)N1CCCN(c2ccc(F)cc2)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3ccccc3C)C(=O)C2)cc1C,test_scaffolds
Cc1cc(C)cc(CN2CCn3nc(CNC(=O)N(C)C)cc3C2)c1,test_scaffolds
O=C(c1cn2cc(Cl)cnc2n1)N1CCCCCC1c1ccco1,test_scaffolds
CCOc1ccccc1C(=O)N1CCN(c2ccc(C)cc2)C(=O)C1,test_scaffolds
O=C(CCCn1cnnn1)N1CCCC(COc2ccc(F)cc2)C1,test_scaffolds
CCc1nnc(CN(CC)C(=O)c2cc(C(C)C)on2)o1,test_scaffolds
Cc1cccc2[nH]c(C3CCN(C(=O)CN4CCOC4=O)CC3)nc12,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3cnc(C4CC4)nc3)CC2=O)cc1,test_scaffolds
Cc1ncsc1CCC(=O)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2ccccc2C#N)CC1=O,test_scaffolds
CCCc1cc(C(=O)NCCC2CC3C=CC2C3)no1,test_scaffolds
Cc1nc(C)c(C(=O)N2CCCCC2CCc2ccc(O)cc2)s1,test_scaffolds
O=C(c1cccc(Cl)c1)N1CCN(c2cccc(Cl)c2)C(=O)C1,test_scaffolds
Cc1ccccc1OCC1CCCN(C(=O)CCCn2cnnn2)C1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3ccc(O)cc3)CC2=O)c1,test_scaffolds
CCc1ccccc1C(=O)N1CCN(c2ccc(C#N)cc2)C(=O)C1,test_scaffolds
Cn1cnnc1CC1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
CNc1ncc(CN(C)C(=O)c2ccc3nc(C)cn3c2)cn1,test_scaffolds
COCC1(C(=O)N2CCCC(C(=O)Cc3ccccc3)C2)CCC1,test_scaffolds
COC(=O)NC(C)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CCn1ccc(C(=O)N2CCCC(C(=O)c3ccccc3)C2)cc1=O,test_scaffolds
COc1ccc(CN2CCn3nc(CNC(C)=O)cc3C2)c(C)c1,test_scaffolds
Cc1nnc(-c2cccc(CC3CCCCO3)c2)o1,test_scaffolds
CCc1nnsc1C(=O)N1CC(NS(C)(=O)=O)C(C(C)C)C1,test_scaffolds
Cc1ncsc1CCC(=O)N1CCC(CCn2cccn2)CC1,test_scaffolds
c1csc(N2CCN(C3CCOC4(CCOCC4)C3)CC2)n1,test_scaffolds
CCCc1cc(C(=O)N2CCOC(CCOC)C2)n(C)n1,test_scaffolds
Cc1cn2cc(C(=O)N3CCC(F)(F)CC3)ccc2n1,test_scaffolds
O=C(c1cnc2ccccn2c1=O)N1Cc2ccccc2C(O)C1,test_scaffolds
CN(C)C(=O)N1CCn2nc(CNC(=O)C3(C)CCCO3)cc2C1,test_scaffolds
CC(c1cncs1)N(C)C(=O)c1csc(Cc2ccccc2)n1,test_scaffolds
CCC(C)N(Cc1ccccn1)C(=O)c1ccc2nc(C)cn2c1,test_scaffolds
COCCCC1CCCCN1C(=O)c1ccccc1N1CCCC1,test_scaffolds
CN(CC1Cc2ccccc2CN1C)C(=O)CCn1cc(Cl)cn1,test_scaffolds
Cc1ccc(N2CC(C)N(C(=O)c3cccc(C#N)c3)CC2=O)cc1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3c(F)cccc3Cl)CC2=O)cc1,test_scaffolds
CC(Cc1cnccn1)NC(=O)c1csc(-c2cccs2)n1,test_scaffolds
CSc1ccc(CN2CCn3nc(CNC(C)=O)cc3C2)cc1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3cccc(C)c3Cl)CC2=O)cc1,test_scaffolds
Cc1ccc(CN2CCn3nc(CNC(=O)N(C)C)cc3C2)cc1C,test_scaffolds
Cc1n[nH]c(C)c1CCCn1ccnc1-c1c[nH]cn1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)N1CCC(N2CCOC2=O)CC1,test_scaffolds
CCCc1cc(C(=O)N(CC)Cc2ccc(C)o2)n(C)n1,test_scaffolds
CN(C)C(=O)N1CCCn2nc(CNS(=O)(=O)C3CC3)cc2C1,test_scaffolds
CCC1c2cccn2CCN1C(=O)c1nc2ccc(C)cn2c1F,test_scaffolds
O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccccc2)C(=O)C1,test_scaffolds
CCCCC1C(=O)N(C)CCN1C(=O)NCc1ccc(OC)cc1,test_scaffolds
Cc1ccc(N2CC(C)N(C(=O)c3cccc(O)c3)CC2=O)cc1,test_scaffolds
Cc1ccccc1N1CCN(C(=O)c2cc(F)ccc2Cl)CC1=O,test_scaffolds
Cc1nc(C2CCN(C(=O)c3cccc(N(C)C)c3)CC2)cc(=O)[nH]1,test_scaffolds
CCCc1cc(C(=O)NCCC(=O)NC2CCCCC2)n(C)n1,test_scaffolds
Fc1ccccc1OC1CN(C2CCOC3(CCOCC3)C2)C1,test_scaffolds
CC(C)c1cc(C(=O)N2CCCCC2c2ccccn2)n(C)n1,test_scaffolds
Cc1ccc(N2CCN(C(=O)CCc3cccnc3)CC2=O)cc1,test_scaffolds
CC(C)c1cc(C(=O)N2CCC(C#N)CC2)n(C)n1,test_scaffolds
CC(C)c1cc(C(=O)N2CCC(F)(F)CC2)n(C)n1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)NC(c1nccn1C)C1CC1,test_scaffolds
Cc1cc(C)n(CCCC(=O)N2CCC(C(=O)N3CCCC3)CC2)n1,test_scaffolds
CC(=O)NCc1cc2n(n1)CCN(Cc1ccc(C)c(F)c1F)C2,test_scaffolds
Cc1cccc(C(=O)N2CC(=O)N(c3ccc(Cl)cc3)CC2C)c1,test_scaffolds
N#Cc1cccc(C(=O)N2CCN(c3cccc(Cl)c3)C(=O)C2)c1,test_scaffolds
CS(=O)(=O)NCCC(=O)NC1CCC2CCCC21,test_scaffolds
Cc1nc2cc(C(=O)N(C)CC3CCN(c4ccccc4)C3)ccc2[nH]1,test_scaffolds
Cc1ccc(N2CC(C)N(C(=O)c3ccccc3Cl)CC2=O)cc1,test_scaffolds
CSc1nnc(CC2CCN(c3ncccn3)CC2)n1C,test_scaffolds
CC(=O)NCc1cc2n(n1)CCN(Cc1cccc(Cl)c1F)C2,test_scaffolds
Cc1cn2cc(C(=O)N3CCCCC3c3ccc(F)cc3)ccc2n1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)NCCCn1ncc2ccccc21,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)NCCN1CCNC1=O,test_scaffolds
Cc1cc(C(=O)NC2CCCCN(C(=O)N3CCCC3)C2)no1,test_scaffolds
Cc1ccc(N2CC(C)N(C(=O)c3ccc(F)c(F)c3)CC2=O)cc1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccc(O)c(Cl)c3)CC2=O)cc1,test_scaffolds
Cc1ccc(N2CC(C)N(C(=O)c3cnc[nH]c3=O)CC2=O)cc1,test_scaffolds
Cc1ccc(N2CC(C)N(C(=O)c3ccc(F)c(C)c3)CC2=O)cc1,test_scaffolds
Cc1nc(C2CCCN(C(=O)CCc3cccs3)C2)cc(=O)[nH]1,test_scaffolds
COc1ccc(Cl)cc1C(=O)N1CCN(c2ccccc2)C(=O)C1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3cc(F)cc(Cl)c3)CC2=O)cc1,test_scaffolds
CSc1cccc(CN2CCn3nc(CNC(C)=O)cc3C2)c1,test_scaffolds
CNc1nc(C)c(C(=O)c2ccc(N)c(N)c2)s1,test_scaffolds
O=C(NC1CC(=O)N(c2ccccc2)C1)c1cccc(OC(F)F)c1,test_scaffolds
Cc1ccc(C(=O)N2CC(=O)N(c3cccc(Cl)c3)CC2C)cc1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3ccc(C)cc3O)CC2=O)c1,test_scaffolds
Cc1ccc(N2CC(C)N(C(=O)c3ccc(C#N)cc3)CC2=O)cc1,test_scaffolds
Cc1ncsc1CCC(=O)NCc1nnc(-c2ccccc2)o1,test_scaffolds
CCCc1cc(C(=O)NCCc2nncn2CC)no1,test_scaffolds
Cc1ccc(N2CC(C)N(C(=O)c3ccc(O)cc3)CC2=O)cc1,test_scaffolds
CC(=O)c1ccc(C(=O)N2CCCC(OCc3ccccn3)C2)s1,test_scaffolds
CC(C)c1cc(C(=O)NC2CCCOC2)n(C)n1,test_scaffolds
Cc1ccc(C)c(CN2CCn3nc(CNC(=O)N(C)C)cc3C2)c1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C)CC2=O)cc1,test_scaffolds
CC(=O)N1CCCn2nc(CNC(=O)c3c(C)noc3C)cc2C1,test_scaffolds
Cc1cc(C(=O)N2CC(=O)N(c3ccccc3C#N)CC2C)c(C)o1,test_scaffolds
Cc1scc(C(=O)N2Cc3ccccc3C(O)C2)c1-c1ccccc1,test_scaffolds
CC(C)c1nc(CN(C)C(=O)c2cc(F)ccc2F)cs1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3cc(C)ccc3C)CC2=O)c1,test_scaffolds
Cc1nc(C2CCN(C(=O)CCn3cnnn3)CC2)cc(=O)[nH]1,test_scaffolds
CC(C)c1cc(C(=O)N2CCCCC2CO)n(C)n1,test_scaffolds
CC(C)c1nc(CN(C)C(=O)c2cccc(OC(F)F)c2)cs1,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3ccc(C#N)cc3)C(=O)C2)cc1F,test_scaffolds
Cc1cnc(C(=O)N(C)Cc2nc(-c3ccccn3)no2)cn1,test_scaffolds
Cc1ccc(N2CC(C)N(C(=O)c3cc(C)oc3C)CC2=O)cc1,test_scaffolds
CCOc1ncccc1C(=O)N1CCCN(c2ccccc2C)CC1,test_scaffolds
Cc1cc(C(=O)N(C)Cc2cc(C3CC3)[nH]n2)c2cccc(C)c2n1,test_scaffolds
CC(C)c1cc(C(=O)NCC2(C)COC2)n(C)n1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)N(Cc1c(C)nn(C)c1C)C1CC1,test_scaffolds
C=CCOc1cccc(CN2CCn3nc(CNC(C)=O)cc3C2)c1,test_scaffolds
C=Cc1cccc(CN2CCn3nc(CNC(=O)N(C)C)cc3C2)c1,test_scaffolds
O=C(c1noc2c1CCCC2)N1CCCC(OCc2ccccn2)C1,test_scaffolds
CCc1ccccc1C(=O)N1CCN(c2cccc(OC)c2)C(=O)C1,test_scaffolds
Cc1nc(CCC(=O)N2CC(=O)N(c3ccccc3C)CC2C)n[nH]1,test_scaffolds
Cc1nnnn1CC(=O)N1CCN(c2cccc(Cl)c2)C(=O)C1,test_scaffolds
O=C(c1csc(Cc2ccccc2)n1)N1CC(c2cccnc2)C1,test_scaffolds
CC(=O)N1CCCn2nc(CNc3cnc4ccccc4n3)cc2C1,test_scaffolds
COCC(NC(=O)c1cc(C(C)C)nn1C)c1ccnn1C,test_scaffolds
CC(=O)NCc1cc2n(n1)CCN(Cc1ccc(F)cc1C)C2,test_scaffolds
CCCCC1C(=O)N(C)CCN1C(=O)NCc1cccc(F)c1,test_scaffolds
CCN1CC2(CCCN(C(=O)COCc3ccccc3)C2)CCC1=O,test_scaffolds
O=C(Cn1ccnc1)N1CCCC2(CCC(=O)N(C3CC3)C2)C1,test_scaffolds
COCCCC1CCCCN1C(=O)c1ccc2[nH]ccc2c1,test_scaffolds
CN(C)C(=O)N1CCCn2nc(CNC(=O)C3CCCC3)cc2C1,test_scaffolds
Cc1nc(CN2CCN(c3ccc(C#N)cc3)C(=O)C2)co1,test_scaffolds
Cc1cccc(N2CC(C)N(C(=O)CCc3cccnc3)CC2=O)c1,test_scaffolds
CC(C)CC(=O)N1CCCCC(NC(=O)CCc2cccnc2)C1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3ccc(C)c(F)c3)CC2=O)c1,test_scaffolds
Cc1nc(CCC(=O)N2CCC(Cc3ccc(F)cc3)CC2)n[nH]1,test_scaffolds
CC(C)C1CN(C(=O)c2ccc[nH]2)CC1NS(C)(=O)=O,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccoc3C)CC2=O)cc1,test_scaffolds
Cc1oncc1C(=O)NCc1cc2n(n1)CCCN(C(=O)N(C)C)C2,test_scaffolds
Cc1ccc(F)c(C(=O)N2CCN(c3ccccc3)C(=O)C2)c1F,test_scaffolds
CCNC(=O)CN1CCN(C(=O)c2ccc3oc(C)cc3c2)CC1,test_scaffolds
COc1ccc(N2CC(C)N(C(=O)Cc3cc(C)no3)CC2=O)cc1,test_scaffolds
CCCOCC1CCN(C(=O)c2cc(C(C)C)on2)C1,test_scaffolds
O=C(c1ncoc1C1CC1)N1CC(Oc2ccccc2Cl)C1,test_scaffolds
CSc1ccc(C(=O)N2CCN(c3ccc(C)cc3)C(=O)C2)cc1,test_scaffolds
COCC1(C(=O)N2CCCC2c2nc3ccc(C)cc3[nH]2)CCC1,test_scaffolds
CCCc1cc(C(=O)N(C)Cc2nc(-c3ccncc3)no2)no1,test_scaffolds
Cc1ccc(N2CCN(C(=O)CCc3n[nH]c(C)n3)CC2=O)cc1,test_scaffolds
Cc1nc(C2CCCN(C(=O)c3sc(C)nc3C)C2)cc(=O)[nH]1,test_scaffolds
COc1ccccc1OC1CCN(C(=O)CCn2cc(C)cn2)CC1,test_scaffolds
Cc1cc(C(=O)N2CC(=O)N(c3ccc(Cl)cc3)CC2C)c(C)o1,test_scaffolds
CN(Cc1cccc2ncccc12)C(=O)CCNS(C)(=O)=O,test_scaffolds
Cc1nnsc1C(=O)N1CC(F)CC1CNC(=O)CC(C)(C)C,test_scaffolds
Cc1cc(C(=O)N(C)Cc2cc(C3CC3)[nH]n2)c2ccc(F)cc2n1,test_scaffolds
Cc1cccc2[nH]c(C3CCCN(C(=O)C4CCOCC4)C3)nc12,test_scaffolds
Cc1ccccc1N1CC(C)N(C(=O)c2cc(F)cc(F)c2)CC1=O,test_scaffolds
Cc1nc(C2CC2)ncc1C(=O)N1CCN(c2ccccc2)C(=O)C1,test_scaffolds
COc1cc(C)c(CN2CCn3nc(CNC(C)=O)cc3C2)cc1C,test_scaffolds
Cc1ccc(-c2noc(-c3cc(C)c(C)[nH]c3=O)n2)nn1,test_scaffolds
O=C(N1CCOCC1)N1CCC2CN(c3ncccn3)CC21,test_scaffolds
Cc1ccc(N2CC(C)N(C(=O)c3cccc(Cl)c3)CC2=O)cc1,test_scaffolds
COC(=O)NC(C)C(=O)N1CCN(Cc2ccc(OC)cc2)C(=O)C1,test_scaffolds
CCCc1cc(C(=O)N2CC(N3CCOCC3)C2)n(C)n1,test_scaffolds
COc1cc(C)ccc1CN1CCn2nc(CNC(C)=O)cc2C1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3cc(F)ccc3C)CC2=O)cc1,test_scaffolds
CCc1cccc(OC2CN(C(=O)C3CCOC3)C2)c1,test_scaffolds
Cc1cc(C(=O)NCc2cc3n(n2)CCCN(C(=O)N(C)C)C3)on1,test_scaffolds
CCCc1cc(C(=O)N(C)CCc2nc3ccc(F)cc3[nH]2)n(C)n1,test_scaffolds
N#Cc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2=O)cc1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3ccc(C)c(O)c3)CC2=O)c1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)cc1,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2ccc(O)c(C)c2)CC1=O,test_scaffolds
CSc1ncccc1C(=O)N1CCC(CCn2cccn2)CC1,test_scaffolds
CC(=O)NCc1cc2n(n1)CCN(Cc1ccc(F)c(Cl)c1)C2,test_scaffolds
CC(C)c1cc(C(=O)N2CCc3sc(C(=O)N(C)C)cc3C2)no1,test_scaffolds
O=C(NCCSc1cn[nH]n1)c1csc(-c2cccs2)n1,test_scaffolds
COCCc1noc(CN(C)C(=O)c2cc(C(C)C)on2)n1,test_scaffolds
Cc1ncsc1CCC(=O)N1CCC1c1ccc(F)cc1,test_scaffolds
Cc1cnc2c(Cl)c(C(=O)N3Cc4ccccc4C(O)C3)nn2c1,test_scaffolds
CC(C)c1cc(C(=O)NC(c2ccco2)C(F)(F)F)n(C)n1,test_scaffolds
Cc1nc(C2CCN(C(=O)c3ccc(Cl)cc3F)CC2)cc(=O)[nH]1,test_scaffolds
CCCc1cc(C(=O)NCCc2nc3ccccc3n2CC)no1,test_scaffolds
CSc1ccccc1C(=O)N1CCN(c2ccc(C)cc2)C(=O)C1,test_scaffolds
CN(Cc1nc(-c2ccccn2)no1)C(=O)CCCc1cccs1,test_scaffolds
Cc1ccc(Cl)cc1C(=O)N1CCN(c2ccccc2)C(=O)C1,test_scaffolds
CCCn1ncc(C(=O)N2CCCN(c3ccc(F)cc3)CC2)c1C,test_scaffolds
CCCC1CN(C(=O)c2cnc3sccn3c2=O)CC1NC(C)=O,test_scaffolds
CCCc1cc(C(=O)NCc2scnc2-c2ccccc2)n(C)n1,test_scaffolds
CC(=O)NCc1cc2n(n1)CCN(Cc1ccc(OCCO)cc1)C2,test_scaffolds
Cc1cc(C)cc(C(=O)N2CC(=O)N(c3ccccc3C)CC2C)c1,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3ccccc3C)C(=O)C2)cc1Cl,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2=O)cc1,test_scaffolds
COc1ccc(C(=O)N(C)C(C)c2nc(C)sc2C)cc1Cl,test_scaffolds
Cc1nc(C(C)N(C)C(=O)c2cccc(N(C)C)c2)c(C)s1,test_scaffolds
O=C(NCc1cnn2cccnc12)c1cc(-c2ccccc2)on1,test_scaffolds
CC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)C(=O)C1,test_scaffolds
O=C(c1ccc2nc(-c3ccccc3)cn2c1)N1CCOCC1CO,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)N(C)C(C)c1cncs1,test_scaffolds
CC(C)c1cc(C(=O)NC(c2cccnc2)C(F)(F)F)n(C)n1,test_scaffolds
CCOC1COCC1NC(=O)c1csc(-c2cccs2)n1,test_scaffolds
C=CCn1ncc(CN2CC(=O)N(c3ccccc3C)CC2C)c1C,test_scaffolds
Cc1cc(C(=O)NCCOCCO)c2ccc(F)cc2n1,test_scaffolds
Cc1ccc(C)c(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)c1,test_scaffolds
O=C(c1cnn2cccnc12)N1CC(Oc2ccccc2Cl)C1,test_scaffolds
Cc1ccc(N2CCN(C(=O)CN(C)c3ccccc3)CC2=O)cc1,test_scaffolds
Cc1nc(C)n(CCNC(=O)c2cc(-c3ccccc3)on2)n1,test_scaffolds
CC(=O)NCC1CCN(C(=O)C2CCc3ccccc3C2)CC1,test_scaffolds
CCn1cnnc1CCNC(=O)c1cnc(C(C)(C)C)[nH]c1=O,test_scaffolds
NC(=O)c1csc(N2CCC3(CC2)Nc2ccccc2NC3=O)n1,test_scaffolds
COc1cccc(C(=O)N2CCN(c3ccc(C)cc3)C(=O)C2)c1O,test_scaffolds
Cc1ccc(N2CC(C)N(C(=O)Cc3cc(C)no3)CC2=O)cc1,test_scaffolds
Cc1ccccc1-c1cn[nH]c1C1CCN(C(=O)CCC(N)=O)CC1,test_scaffolds
Cc1cc(=O)[nH]c(CCNC(=O)c2cnc(C(C)(C)C)[nH]c2=O)n1,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2cc(C)ccc2C)CC1=O,test_scaffolds
Cn1cnnc1CC1CCN(C(=O)Cc2cccs2)CC1,test_scaffolds
N#Cc1ccccc1N1CCN(C(=O)c2ccc(F)cc2F)CC1=O,test_scaffolds
CN(Cc1noc2c1CCCC2)C(=O)c1cc(-c2ccccc2)on1,test_scaffolds
Cc1noc(C)c1CCC(=O)N1CCCC1c1nc(C(C)C)no1,test_scaffolds
Cc1ccc(C(=O)N2CC(=O)N(c3ccc(C)cc3)CC2C)cc1,test_scaffolds
O=C(c1cccnn1)N1CCCC(c2nccn2Cc2ccccc2)C1,test_scaffolds
COc1ccc(F)c(F)c1C(=O)N1CCN(c2ccccc2)C(=O)C1,test_scaffolds
CCOc1ccc(CN2CCn3nc(CNC(C)=O)cc3C2)cc1,test_scaffolds
CCCOc1ccc(CN2CCn3nc(CNC(C)=O)cc3C2)cc1,test_scaffolds
Cc1cc(F)cc(CN2CCn3nc(CNC(=O)N(C)C)cc3C2)c1,test_scaffolds
Cc1nc(C2CCCN(C(=O)C(C)(C)N3CCOCC3)C2)cc(=O)[nH]1,test_scaffolds
O=C(COc1ccc(F)cc1)N1CCN(CCn2cncn2)CC1,test_scaffolds
Cc1cc(CN2CCn3nc(CNC(=O)N(C)C)cc3C2)ccc1F,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)C(=O)C2)cc1O,test_scaffolds
CC(C)c1cc(C(=O)N2CCCCC2c2ccn(C)n2)no1,test_scaffolds
N#Cc1ccccc1-c1ccc(-c2nccn2CC2CCCO2)o1,test_scaffolds
COC(=O)N1CCN(C(=O)CCc2scnc2C)CC1,test_scaffolds
Cc1cccc(N2CC(C)N(C(=O)c3cc(C)ccc3O)CC2=O)c1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3cccc(O)c3C)CC2=O)c1,test_scaffolds
Cc1cc(Cn2cc(CC(C)c3ccc(C)o3)nn2)n[nH]1,test_scaffolds
c1ccc(-c2ncc(-c3nccn3Cc3cncn3C3CC3)cn2)nc1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2cccc3ccnn23)c1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3cc(Cl)ccc3F)CC2=O)cc1,test_scaffolds
CCn1cnnc1CCn1ccnc1-c1coc(-c2ccccc2)n1,test_scaffolds
Cc1cccc(N2CC(C)N(C(=O)c3ccc(C#N)cc3)CC2=O)c1,test_scaffolds
C=Cc1ccc(C(=O)N2CC(=O)N(c3ccc(C)cc3)CC2C)cc1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccccc3N(C)C)CC2=O)cc1,test_scaffolds
CCc1ccccc1CN1CCn2nc(CNC(=O)N(C)C)cc2C1,test_scaffolds
CCc1noc(CCNC(=O)c2cc(C(C)C)nn2C)n1,test_scaffolds
CC(C)(C)c1ncc(C(=O)NCCc2nc(N)cc(=O)[nH]2)c(=O)[nH]1,test_scaffolds
COc1ccc(F)cc1CN1CCn2nc(CNC(C)=O)cc2C1,test_scaffolds
COc1c(F)c(F)c(CN2Cc3ccccc3C(O)C2)c(F)c1F,test_scaffolds
CNc1ncc(CN(C)C(=O)CCc2c(C)nn(C)c2C)cn1,test_scaffolds
O=C(CCCn1cncn1)N1CCC(CCn2cccn2)CC1,test_scaffolds
CC(=O)NCc1cc2n(n1)CCN(Cc1c(F)ccc(C)c1F)C2,test_scaffolds
Cc1cn(CCNC(=O)CCc2scnc2C)nn1,test_scaffolds
O=C1CCCCCN1CCC(=O)N1CCN(c2ccccc2)C(=O)C1,test_scaffolds
Cc1nc(CN2CCN(C(=O)CCc3c(C)nn(C)c3C)CC2)no1,test_scaffolds
CCNC(=O)N1CCCC2(CCC(=O)N(Cc3cnc(C)cn3)C2)C1,test_scaffolds
Cc1cc(C(=O)NCCCc2c(C)noc2C)c2ccc(F)cc2n1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)N1CCCC1c1c(C)noc1C,test_scaffolds
O=C(CCn1cnnn1)N1CCCN(c2ccccc2)CC1,test_scaffolds
CC1(C(=O)N2CCN(c3ccccc3-c3ccccc3)C(=O)C2)CC1,test_scaffolds
Cc1ccc(-c2noc(C3CCOC(C)(C)C3)n2)nn1,test_scaffolds
CN(C)c1cccc(C(=O)N2CCN(c3ccccc3C#N)C(=O)C2)c1,test_scaffolds
COCC1(C(=O)N2CCN(Cc3cc(C)cc(C)c3)C(=O)C2)CCC1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3ccccc3C#N)CC2=O)c1,test_scaffolds
CCCOC(C)C(=O)N1CCN(Cc2ccc(C)cc2)C(=O)C1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccc(F)c(C)c3)CC2=O)cc1,test_scaffolds
CC(C)Cc1cc(C(=O)NCC2=CCCCC2)n(C)n1,test_scaffolds
CN(Cc1cc(-c2cccnc2)no1)C(=O)c1cc2ccccc2s1,test_scaffolds
COc1ccc(N2CCN(C(=O)c3ccc(F)cc3C)CC2=O)cc1,test_scaffolds
CCc1ccccc1OC1CN(C(=O)CCCn2cncn2)C1,test_scaffolds
Cc1cccc(N2CC(C)N(C(=O)c3cccc(Cl)c3)CC2=O)c1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3ccc(F)c(C)c3)CC2=O)c1,test_scaffolds
CCCc1ccc(C(=O)N2CCN(c3ccccc3)C(=O)C2)cc1,test_scaffolds
CCC(NC(=O)c1cc(CC(C)C)nn1C)c1ccnn1C,test_scaffolds
CSc1ccccc1C(=O)N1CCC(c2cc(=O)[nH]c(C)n2)CC1,test_scaffolds
COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)C(=O)C2)c(C)c1,test_scaffolds
O=C(NCCc1ccccc1)NC1CCOC2(CCOCC2)C1,test_scaffolds
CC(C)c1nc(CN(C)C(=O)c2cc(-c3cccn3C)n[nH]2)no1,test_scaffolds
COc1ccccc1N1CCN(C(=O)C2CCOC2)CC1(C)C,test_scaffolds
CC(C)c1cc(C(=O)NCCc2n[nH]c(=O)n2C)n(C)n1,test_scaffolds
Cc1ccccc1C1CCCN(C(=O)CCn2ccccc2=O)C1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccc(F)c(Cl)c3)CC2=O)cc1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3cccc(C#N)c3)CC2=O)c1,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3ccccc3Cl)C(=O)C2)c(O)c1,test_scaffolds
COc1ccccc1N1CCN(C(=O)c2ccccc2C#N)CC1=O,test_scaffolds
Cn1cnnc1CC1CCN(c2nccc(C(F)(F)F)n2)CC1,test_scaffolds
COc1cccc(N2CCN(C(=O)CCc3cccnc3)CC2=O)c1,test_scaffolds
CC(C)c1nc(CN(C)C(=O)COCC2CCCCO2)cs1,test_scaffolds
CC(c1ccccc1)c1nccn1-c1ccc(C(N)=O)cc1,test_scaffolds
COc1cccc(C(=O)N2CCN(c3ccccc3C)C(=O)C2)c1,test_scaffolds
COc1ccc(C)cc1C(=O)N1CCN(c2ccc(C)cc2)C(=O)C1,test_scaffolds
COCCCC1CCCN(C(=O)CCc2n[nH]c(C)n2)C1,test_scaffolds
Cc1cc(C)cc(C(=O)N2CCN(c3ccccc3)C(=O)C2)c1,test_scaffolds
Cc1ncsc1CCC(=O)NCCc1nc2c(s1)CCCC2,test_scaffolds
COc1ccccc1OC1CN(C(=O)C2CCOC2)C1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3c(F)ccc(F)c3F)CC2=O)cc1,test_scaffolds
COc1cccc(CN2CCn3nc(CNC(C)=O)cc3C2)c1OC,test_scaffolds
CC(=O)N1CCCn2nc(CNc3ncnc4onc(C)c34)cc2C1,test_scaffolds
CCCC1CN(Cc2c(Cl)cncc2Cl)CC1NC(C)=O,test_scaffolds
COc1cccc(F)c1C(=O)N1CCN(c2ccccc2C)C(=O)C1,test_scaffolds
Cc1nc(CNC(=O)c2csc(Cc3ccccc3)n2)cc(=O)[nH]1,test_scaffolds
O=C(c1cnc2ccccc2c1)N1CC(Oc2ccccc2Cl)C1,test_scaffolds
CSc1ccccc1CN1CCn2nc(CNC(C)=O)cc2C1,test_scaffolds
CCCC1CN(CC(=O)NCc2ccccn2)CC1NC(C)=O,test_scaffolds
Cc1cc(C(=O)N(C)Cc2noc(C(C)C)n2)c(C)o1,test_scaffolds
COc1ccc(CN2CCn3nc(CNC(C)=O)cc3C2)cc1Cl,test_scaffolds
COc1ccc(CN2CCn3nc(CNC(C)=O)cc3C2)cc1F,test_scaffolds
CCOC(=O)N1CCCCC(NC(=O)Nc2ccc3c(c2)OCO3)C1,test_scaffolds
Cc1ccc(CN2CCn3nc(CNC(=O)N(C)C)cc3C2)c(F)c1,test_scaffolds
CCOC(=O)CC1CCCCN1S(=O)(=O)c1cnoc1C,test_scaffolds
COc1cccc2c1OCC(C(=O)N(C)Cc1nncn1C(C)C)C2,test_scaffolds
CC(C)n1cnnc1CN(C)C(=O)c1ccc(-c2cc[nH]n2)cc1,test_scaffolds
CCCC1CN(S(=O)(=O)c2ccc(F)cc2C)CC1NC(C)=O,test_scaffolds
CCCOC(C)C(=O)N1CCN(Cc2cc(C)cc(C)c2)C(=O)C1,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3cccc(N(C)C)c3)CC2=O)cc1,test_scaffolds
Brc1ccc2[nH]nc(CN3CCOCC3)c2c1,test_scaffolds
O=C(CN1CCOCC1)Nc1nnc(C2CCCCC2)s1,test_scaffolds
CCC(CC)C(=O)N1CCN(c2cc(-n3ccnc3C)ncn2)CC1,test_scaffolds
Cc1ccc(Nc2ccc(NCCNC(=O)c3ccco3)nn2)nc1,test_scaffolds
O=C(NCCNc1cc(N2CCCC2)ncn1)c1cccs1,test_scaffolds
CCS(=O)(=O)N1CCN(c2ccnc(N3CCOCC3)n2)CC1,test_scaffolds
CC(C)C(=O)N1CCN(c2ccnc(N3CCOCC3)n2)CC1,test_scaffolds
O=C(Cc1ccc(O)cc1)NCCN1CCOCC1,test_scaffolds
O=C(Cc1ccc(O)cc1)NCCCN1CCOCC1,test_scaffolds
CCC(CO)NC(=O)c1ccc2cccc(F)c2n1,test_scaffolds
CC(NC(=O)Cc1ccc(O)cc1)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)Cc1ccc(O)cc1,test_scaffolds
O=C(Cc1ccc(O)cc1)NCc1ccccc1Cl,test_scaffolds
O=C(Cc1ccc(O)cc1)NCc1ccc(Cl)cc1,test_scaffolds
CC(C)c1csc(NC(=O)c2ccnn2C)n1,test_scaffolds
O=C(Nc1cccc(O)c1)c1ccc2cc[nH]c2c1,test_scaffolds
Cn1ccc2c(C(=O)N3CCCCCC3)cccc21,test_scaffolds
Cc1nc(N(C)C)sc1C(=O)NC1CCCC1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)cn1,test_scaffolds
O=C(c1cscn1)N1CCC(N2CCOCC2)C1,test_scaffolds
O=C(Nc1ccccc1)Nc1cnn(-c2ccccc2)c1,test_scaffolds
O=C(Cc1ccc(O)cc1)NC1CCc2ccccc21,test_scaffolds
CN(Cc1ccccc1F)C(=O)Cc1ccc(O)cc1,test_scaffolds
CN(Cc1ccc(F)cc1)C(=O)Cc1ccc(O)cc1,test_scaffolds
Cn1nccc1NC(=O)CCCOc1ccccc1F,test_scaffolds
Cn1nccc1NC(=O)CCCOc1ccc(F)cc1,test_scaffolds
COC(=O)C1CC(=O)c2c(O)ccc(OC)c2C1,test_scaffolds
Nc1ccc(S(=O)(=O)c2nccnc2N)cc1,test_scaffolds
CCOC(=O)c1nc2ccccc2c(Cl)c1N,test_scaffolds
N#CC1CCC(C(=O)OC2CCC(O)CC2)CC1,test_scaffolds
COc1cc(N)c(OC)c2c(Cl)cc(C)nc12,test_scaffolds
COc1ccc2c(Cl)c(C#N)cnc2c1Cl,test_scaffolds
COc1cc(N)c2ncc(Br)cc2c1,test_scaffolds
COc1cc(N)c2nccc(Br)c2c1,test_scaffolds
CCC1(NC(=O)n2nc(C)n(N)c2=O)CCCC1,test_scaffolds
Cc1nccc(C(=O)N2CCN(c3cccc(C)c3C)CC2)n1,test_scaffolds
CSc1c(C#N)c(=O)oc2cc3ccccn3c12,test_scaffolds
CC(=O)Nc1sc(-c2ccccc2)c(C)c1C#N,test_scaffolds
Nn1c(=O)oc2ccc(Br)cc2c1=O,test_scaffolds
CSc1c(C#N)c(=O)nc(C)n1-c1ccccc1,test_scaffolds
Cc1nsc(C)c1C(C#N)C(O)c1ccccc1,test_scaffolds
CNc1nc(-c2ccc(N(C)C)cc2)c(C#N)s1,test_scaffolds
N#CCCC(Sc1ccccc1)C1CCCC1=O,test_scaffolds
O=S1(=O)c2cccc(O)c2CC1c1ccccc1,test_scaffolds
O=S1(=O)c2ccc(O)cc2CC1c1ccccc1,test_scaffolds
COc1cc2cc(C#N)c(SC)nc2cc1OC,test_scaffolds
CCOC(=O)c1cc(C)nc2sc(C#N)c(N)c12,test_scaffolds
CS(=O)(=O)N1Cc2cccn3c(C#N)cc(c23)C1,test_scaffolds
N#CCCn1ccnc1COc1ccccc1Cl,test_scaffolds
N#CCCn1ccnc1COc1ccc(Cl)cc1,test_scaffolds
COC(=O)CCSc1c(N)ccc2cccnc12,test_scaffolds
Cn1c(Sc2ccccc2N)cc(=O)n(C)c1=O,test_scaffolds
N#CCC(CO)C(c1cccs1)c1cccs1,test_scaffolds
CCSc1nc2cc(Cl)ccc2c(N)c1C#N,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(C)C2C#N)cc1,test_scaffolds
Cc1nc(C#N)c(SCc2ccc(Cl)cc2)o1,test_scaffolds
COc1nccnc1S(=O)(=O)c1ccc(N)cc1,test_scaffolds
Cn1c(=O)[nH]c(N)c(Cc2ccc(Cl)cc2)c1=O,test_scaffolds
CNc1c(C)c(Br)c2ncccc2c1N,test_scaffolds
CN1CCC(Sc2ccc(Cl)cc2)C(C#N)C1,test_scaffolds
NC1=NS(=O)(=O)N(CCc2ccccc2)C(=O)C1,test_scaffolds
Cc1cc(=O)c(C(=O)N2CCc3ccccc32)c[nH]1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1cncnc1,test_scaffolds
COc1ccccc1C(=O)N1CCCC1c1ccccc1,test_scaffolds
COc1ccc(-n2cc(CO)c(=O)cc2C)cc1OC,test_scaffolds
COc1ccc(-n2cc(C#N)c(=O)cc2C)cc1OC,test_scaffolds
COc1ccc(-n2cc(CC#N)c(=O)cc2C)cc1OC,test_scaffolds
COc1ccc(-n2cc(C(C)(C)O)c(=O)cc2C)cc1OC,test_scaffolds
COc1ccc(-n2cc(C(C)=O)c(=O)cc2C)cc1OC,test_scaffolds
Cc1cc(=O)c(CO)cn1-c1cccc(Cl)c1Cl,test_scaffolds
Cc1cc(=O)c(C#N)cn1-c1cccc(Cl)c1Cl,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1cccc(Cl)c1Cl,test_scaffolds
CC(=O)c1cn(-c2cccc(Cl)c2Cl)c(C)cc1=O,test_scaffolds
Cc1ccc(-n2cc(C(C)(C)O)c(=O)cc2C)cc1,test_scaffolds
Cc1ccc(-n2nc(C(N)c3ccccc3)c(=O)cc2C)cc1,test_scaffolds
Cc1ccc(-n2cc(CC#N)c(=O)cc2C)c(C)c1,test_scaffolds
Cc1ccc(-n2cc(C(C)(C)O)c(=O)cc2C)c(C)c1,test_scaffolds
CC(=O)c1cn(-c2ccc(C)cc2C)c(C)cc1=O,test_scaffolds
Cc1cc(=O)c(CO)cn1-c1ccc(Cl)cc1Cl,test_scaffolds
Cc1cc(=O)c(C#N)cn1-c1ccc(Cl)cc1Cl,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1ccc(Cl)cc1Cl,test_scaffolds
CC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(C)cc1=O,test_scaffolds
Cc1cc(=O)c(CO)cn1-c1ccc(Br)cc1,test_scaffolds
Cc1cc(Cl)ccc1-n1cc(CO)c(=O)cc1C,test_scaffolds
Cc1cc(Cl)ccc1-n1cc(C#N)c(=O)cc1C,test_scaffolds
Cc1cc(Cl)ccc1-n1cc(CC#N)c(=O)cc1C,test_scaffolds
Cc1cc(Cl)ccc1-n1cc(C(C)(C)O)c(=O)cc1C,test_scaffolds
CC(=O)c1cn(-c2ccc(Cl)cc2C)c(C)cc1=O,test_scaffolds
Cc1cc(=O)c(CO)cn1-c1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1cc(=O)c(C#N)cn1-c1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1ccc(Cl)c(Cl)c1,test_scaffolds
CC(=O)c1cn(-c2ccc(Cl)c(Cl)c2)c(C)cc1=O,test_scaffolds
Cc1ccc(-n2cc(CO)c(=O)cc2C)cc1Cl,test_scaffolds
Cc1ccc(-n2cc(C#N)c(=O)cc2C)cc1Cl,test_scaffolds
Cc1ccc(-n2cc(CC#N)c(=O)cc2C)cc1Cl,test_scaffolds
Cc1ccc(-n2cc(C(C)(C)O)c(=O)cc2C)cc1Cl,test_scaffolds
CC(=O)c1cn(-c2ccc(C)c(Cl)c2)c(C)cc1=O,test_scaffolds
COc1ccccc1-n1cc(CC#N)c(=O)cc1C,test_scaffolds
COc1ccccc1-n1cc(C(C)(C)O)c(=O)cc1C,test_scaffolds
COc1ccccc1-n1cc(C(C)=O)c(=O)cc1C,test_scaffolds
Cc1ccccc1-n1cc(C(C)(C)O)c(=O)cc1C,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1cccc(Cl)c1,test_scaffolds
Cc1cc(=O)c(C(C)(C)O)cn1-c1cccc(Cl)c1,test_scaffolds
CC(=O)c1cn(-c2cccc(Cl)c2)c(C)cc1=O,test_scaffolds
Cc1cc(=O)c(C(N)c2ccccc2)nn1-c1ccccc1,test_scaffolds
Cc1ccc(C(N)c2nn(-c3ccccc3)c(C)cc2=O)cc1,test_scaffolds
Cc1cc(=O)c(C(N)c2ccc(F)cc2)nn1-c1ccccc1,test_scaffolds
Cc1cc(=O)c(C(N)c2cccs2)nn1-c1ccccc1,test_scaffolds
CCc1ccccc1-n1cc(CC#N)c(=O)cc1C,test_scaffolds
CCc1ccccc1-n1cc(C(C)(C)O)c(=O)cc1C,test_scaffolds
CCc1ccccc1-n1cc(C(C)=O)c(=O)cc1C,test_scaffolds
Cc1cccc(-n2cc(CC#N)c(=O)cc2C)c1C,test_scaffolds
Cc1cccc(-n2cc(C(C)(C)O)c(=O)cc2C)c1C,test_scaffolds
CC(=O)c1cn(-c2cccc(C)c2C)c(C)cc1=O,test_scaffolds
CCOc1ccc(-n2cc(CO)c(=O)cc2C)cc1,test_scaffolds
CCOc1ccc(-n2cc(C#N)c(=O)cc2C)cc1,test_scaffolds
CCOc1ccc(-n2cc(CC#N)c(=O)cc2C)cc1,test_scaffolds
CCOc1ccc(-n2cc(C(C)(C)O)c(=O)cc2C)cc1,test_scaffolds
CCOc1ccc(-n2cc(C(C)=O)c(=O)cc2C)cc1,test_scaffolds
Cc1cc(=O)c(CO)cn1-c1cccc(C(F)(F)F)c1,test_scaffolds
Cc1cc(=O)c(C#N)cn1-c1cccc(C(F)(F)F)c1,test_scaffolds
Cc1cc(C)c(-n2cc(CO)c(=O)cc2C)c(C)c1,test_scaffolds
Cc1cc(C)c(-n2cc(C#N)c(=O)cc2C)c(C)c1,test_scaffolds
Cc1cc(C)c(-n2cc(CC#N)c(=O)cc2C)c(C)c1,test_scaffolds
Cc1c(Cl)cccc1-n1cc(CO)c(=O)cc1C,test_scaffolds
Cc1c(Cl)cccc1-n1cc(C#N)c(=O)cc1C,test_scaffolds
Cc1c(Cl)cccc1-n1cc(CC#N)c(=O)cc1C,test_scaffolds
Cc1c(Cl)cccc1-n1cc(C(C)(C)O)c(=O)cc1C,test_scaffolds
CC(=O)c1cn(-c2cccc(Cl)c2C)c(C)cc1=O,test_scaffolds
Cc1cccc(C)c1-n1cc(CC#N)c(=O)cc1C,test_scaffolds
Cc1cccc(C)c1-n1cc(C(C)(C)O)c(=O)cc1C,test_scaffolds
CC(=O)c1cn(-c2c(C)cccc2C)c(C)cc1=O,test_scaffolds
CCOc1ccccc1-n1cc(CO)c(=O)cc1C,test_scaffolds
CCOc1ccccc1-n1cc(C#N)c(=O)cc1C,test_scaffolds
CCOc1ccccc1-n1cc(CC#N)c(=O)cc1C,test_scaffolds
CCOc1ccccc1-n1cc(C(C)(C)O)c(=O)cc1C,test_scaffolds
CCOc1ccccc1-n1cc(C(C)=O)c(=O)cc1C,test_scaffolds
Cc1ccc(C)c(-n2cc(CC#N)c(=O)cc2C)c1,test_scaffolds
Cc1ccc(C)c(-n2cc(C(C)(C)O)c(=O)cc2C)c1,test_scaffolds
CC(=O)c1cn(-c2cc(C)ccc2C)c(C)cc1=O,test_scaffolds
Cc1cc(=O)c(CO)cn1-c1ccc(F)c(Cl)c1,test_scaffolds
Cc1cc(=O)c(C#N)cn1-c1ccc(F)c(Cl)c1,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1ccc(F)c(Cl)c1,test_scaffolds
Cc1cc(=O)c(C(C)(C)O)cn1-c1ccc(F)c(Cl)c1,test_scaffolds
CC(=O)c1cn(-c2ccc(F)c(Cl)c2)c(C)cc1=O,test_scaffolds
COc1ccc(Cl)cc1-n1cc(CO)c(=O)cc1C,test_scaffolds
COc1ccc(Cl)cc1-n1cc(C#N)c(=O)cc1C,test_scaffolds
COc1ccc(Cl)cc1-n1cc(CC#N)c(=O)cc1C,test_scaffolds
COc1ccc(Cl)cc1-n1cc(C(C)(C)O)c(=O)cc1C,test_scaffolds
COc1ccc(Cl)cc1-n1cc(C(C)=O)c(=O)cc1C,test_scaffolds
Cc1cc(=O)c(CO)cn1-c1ccccc1C(F)(F)F,test_scaffolds
Cc1cc(=O)c(C#N)cn1-c1ccccc1C(F)(F)F,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1ccccc1C(F)(F)F,test_scaffolds
CC(=O)c1cn(-c2ccccc2C(F)(F)F)c(C)cc1=O,test_scaffolds
COc1ccc(C)cc1-n1cc(CO)c(=O)cc1C,test_scaffolds
COc1ccc(C)cc1-n1cc(C#N)c(=O)cc1C,test_scaffolds
COc1ccc(C)cc1-n1cc(CC#N)c(=O)cc1C,test_scaffolds
COc1ccc(C)cc1-n1cc(C(C)(C)O)c(=O)cc1C,test_scaffolds
COc1ccc(C)cc1-n1cc(C(C)=O)c(=O)cc1C,test_scaffolds
CCCCc1ccc(-n2cc(CO)c(=O)cc2C)cc1,test_scaffolds
CCCCc1ccc(-n2cc(C#N)c(=O)cc2C)cc1,test_scaffolds
CCCCc1ccc(-n2cc(CC#N)c(=O)cc2C)cc1,test_scaffolds
CCCCc1ccc(-n2cc(C(C)(C)O)c(=O)cc2C)cc1,test_scaffolds
CCCCc1ccc(-n2cc(C(C)=O)c(=O)cc2C)cc1,test_scaffolds
COc1ccc(OC)c(-n2cc(CO)c(=O)cc2C)c1,test_scaffolds
COc1ccc(OC)c(-n2cc(C#N)c(=O)cc2C)c1,test_scaffolds
COc1ccc(OC)c(-n2cc(CC#N)c(=O)cc2C)c1,test_scaffolds
COc1ccc(OC)c(-n2cc(C(C)(C)O)c(=O)cc2C)c1,test_scaffolds
COc1ccc(OC)c(-n2cc(C(C)=O)c(=O)cc2C)c1,test_scaffolds
Cc1cc(=O)c(CO)cn1-c1cc(Cl)cc(Cl)c1,test_scaffolds
Cc1cc(=O)c(C#N)cn1-c1cc(Cl)cc(Cl)c1,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1cc(Cl)cc(Cl)c1,test_scaffolds
CC(=O)c1cn(-c2cc(Cl)cc(Cl)c2)c(C)cc1=O,test_scaffolds
Cc1cc(=O)c(CO)cn1-c1c(F)cccc1F,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1c(F)cccc1F,test_scaffolds
Cc1cc(=O)c(C(C)(C)O)cn1-c1c(F)cccc1F,test_scaffolds
CC(=O)c1cn(-c2c(F)cccc2F)c(C)cc1=O,test_scaffolds
Cc1ccccc1-n1nc(C(N)c2ccccc2)c(=O)cc1C,test_scaffolds
Cc1cc(=O)c(CO)cn1-c1ccc(F)c(F)c1F,test_scaffolds
Cc1cc(=O)c(C#N)cn1-c1ccc(F)c(F)c1F,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1ccc(F)c(F)c1F,test_scaffolds
Cc1cc(=O)c(C(C)(C)O)cn1-c1ccc(F)c(F)c1F,test_scaffolds
CC(=O)c1cn(-c2ccc(F)c(F)c2F)c(C)cc1=O,test_scaffolds
Cc1cc(=O)c(CO)cn1-c1ccc(F)c(F)c1,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1ccc(F)c(F)c1,test_scaffolds
Cc1cc(=O)c(C(C)(C)O)cn1-c1ccc(F)c(F)c1,test_scaffolds
CC(=O)c1cn(-c2ccc(F)c(F)c2)c(C)cc1=O,test_scaffolds
COc1cccc(-n2cc(CC#N)c(=O)cc2C)c1,test_scaffolds
COc1cccc(-n2cc(C(C)(C)O)c(=O)cc2C)c1,test_scaffolds
COc1cccc(-n2cc(C(C)=O)c(=O)cc2C)c1,test_scaffolds
CCc1ccc(-n2cc(CC#N)c(=O)cc2C)cc1,test_scaffolds
CCc1ccc(-n2cc(C(C)(C)O)c(=O)cc2C)cc1,test_scaffolds
CCc1ccc(-n2cc(C(C)=O)c(=O)cc2C)cc1,test_scaffolds
Cc1ccc(-n2cc(CC#N)c(=O)cc2C)cc1C,test_scaffolds
Cc1ccc(-n2cc(C(C)(C)O)c(=O)cc2C)cc1C,test_scaffolds
CC(=O)c1cn(-c2ccc(C)c(C)c2)c(C)cc1=O,test_scaffolds
Cc1cc(C)cc(-n2cc(CC#N)c(=O)cc2C)c1,test_scaffolds
Cc1cc(C)cc(-n2cc(C(C)(C)O)c(=O)cc2C)c1,test_scaffolds
CC(=O)c1cn(-c2cc(C)cc(C)c2)c(C)cc1=O,test_scaffolds
COc1ccc(-n2cc(CC#N)c(=O)cc2C)cc1,test_scaffolds
COc1ccc(-n2cc(C(C)(C)O)c(=O)cc2C)cc1,test_scaffolds
COc1ccc(-n2cc(C(C)=O)c(=O)cc2C)cc1,test_scaffolds
Cc1cc(=O)c(CO)cn1-c1ccc(C(C)C)cc1,test_scaffolds
Cc1cc(=O)c(C#N)cn1-c1ccc(C(C)C)cc1,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1ccc(C(C)C)cc1,test_scaffolds
Cc1cc(=O)c(C(C)(C)O)cn1-c1ccc(C(C)C)cc1,test_scaffolds
CC(=O)c1cn(-c2ccc(C(C)C)cc2)c(C)cc1=O,test_scaffolds
Cc1cc(=O)c(CO)cn1-c1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1cc(=O)c(C#N)cn1-c1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1ccc(C(F)(F)F)cc1,test_scaffolds
CC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)c(C)cc1=O,test_scaffolds
Cc1cc(=O)c(CO)cn1-c1ccc(F)cc1F,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1ccc(F)cc1F,test_scaffolds
Cc1cc(=O)c(C(C)(C)O)cn1-c1ccc(F)cc1F,test_scaffolds
CC(=O)c1cn(-c2ccc(F)cc2F)c(C)cc1=O,test_scaffolds
Cc1cc(=O)c(CO)cn1-c1cc(F)ccc1F,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1cc(F)ccc1F,test_scaffolds
Cc1cc(=O)c(C(C)(C)O)cn1-c1cc(F)ccc1F,test_scaffolds
CC(=O)c1cn(-c2cc(F)ccc2F)c(C)cc1=O,test_scaffolds
Cc1cc(=O)c(C(C)(C)O)cn1-c1ccccc1F,test_scaffolds
Cc1cc(=O)c(C(N)c2ccccc2)nn1-c1ccccc1F,test_scaffolds
Cc1cccc(-n2cc(C(C)(C)O)c(=O)cc2C)c1,test_scaffolds
Cc1cc(=O)c(C(C)(C)O)cn1-c1ccc(F)cc1,test_scaffolds
Cc1cc(=O)c(C(N)c2ccccc2)nn1-c1ccc(F)cc1,test_scaffolds
Cc1cc(=O)c(C(N)c2ccccc2)nn1-c1cccc(F)c1,test_scaffolds
Cc1cc(=O)c(CO)cn1-c1ccccc1Br,test_scaffolds
Cc1cc(=O)c(C#N)cn1-c1ccccc1Br,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1ccccc1Br,test_scaffolds
CC(=O)c1cn(-c2ccccc2Br)c(C)cc1=O,test_scaffolds
Cc1cc(=O)c(CO)cn1-c1cccc(Br)c1,test_scaffolds
Cc1cc(=O)c(C#N)cn1-c1cccc(Br)c1,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1cccc(Br)c1,test_scaffolds
CC(=O)c1cn(-c2cccc(Br)c2)c(C)cc1=O,test_scaffolds
COc1ccc(-n2cc(CO)c(=O)cc2C)c(OC)c1,test_scaffolds
COc1ccc(-n2cc(C#N)c(=O)cc2C)c(OC)c1,test_scaffolds
COc1ccc(-n2cc(CC#N)c(=O)cc2C)c(OC)c1,test_scaffolds
COc1ccc(-n2cc(C(C)(C)O)c(=O)cc2C)c(OC)c1,test_scaffolds
COc1ccc(-n2cc(C(C)=O)c(=O)cc2C)c(OC)c1,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1ccc(Cl)cc1,test_scaffolds
Cc1cc(=O)c(C(C)(C)O)cn1-c1ccc(Cl)cc1,test_scaffolds
CC(=O)c1cn(-c2ccc(Cl)cc2)c(C)cc1=O,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1ccccc1Cl,test_scaffolds
Cc1cc(=O)c(C(C)(C)O)cn1-c1ccccc1Cl,test_scaffolds
CC(=O)c1cn(-c2ccccc2Cl)c(C)cc1=O,test_scaffolds
Cc1ccc(Cl)cc1-n1cc(CO)c(=O)cc1C,test_scaffolds
Cc1ccc(Cl)cc1-n1cc(C#N)c(=O)cc1C,test_scaffolds
Cc1ccc(Cl)cc1-n1cc(CC#N)c(=O)cc1C,test_scaffolds
Cc1ccc(Cl)cc1-n1cc(C(C)(C)O)c(=O)cc1C,test_scaffolds
CC(=O)c1cn(-c2cc(Cl)ccc2C)c(C)cc1=O,test_scaffolds
CNc1nnc(-c2cnc(-c3ccccn3)s2)s1,test_scaffolds
CCNc1nnc(-c2cnc(-c3ccccn3)s2)s1,test_scaffolds
CC(C)Nc1nnc(-c2cnc(-c3ccccn3)s2)s1,test_scaffolds
CCCNc1nnc(-c2cnc(-c3ccccn3)s2)s1,test_scaffolds
CNc1nc(-c2cnc(-c3ccncc3)s2)cs1,test_scaffolds
CCNc1nc(-c2cnc(-c3ccncc3)s2)cs1,test_scaffolds
CC(C)Nc1nc(-c2cnc(-c3ccncc3)s2)cs1,test_scaffolds
CCCNc1nc(-c2cnc(-c3ccncc3)s2)cs1,test_scaffolds
CNc1nc(-c2cnc(COc3ccccc3)s2)cs1,test_scaffolds
CNc1nc(-c2cnc(C3CCCO3)s2)cs1,test_scaffolds
CCNc1nc(-c2cnc(C3CCCO3)s2)cs1,test_scaffolds
CC(C)Nc1nc(-c2cnc(C3CCCO3)s2)cs1,test_scaffolds
CCCNc1nc(-c2cnc(C3CCCO3)s2)cs1,test_scaffolds
CCCCNc1nc(-c2cnc(C3CCCO3)s2)cs1,test_scaffolds
CCC(C)Nc1nc(-c2cnc(C3CCCO3)s2)cs1,test_scaffolds
CC(C)CNc1nc(-c2cnc(C3CCCO3)s2)cs1,test_scaffolds
CNc1nnc(-c2cnc(C3CCCCC3)s2)s1,test_scaffolds
CCNc1nnc(-c2cnc(C3CCCCC3)s2)s1,test_scaffolds
CNc1nnc(-c2cnc(-c3ccco3)s2)s1,test_scaffolds
CCNc1nnc(-c2cnc(-c3ccco3)s2)s1,test_scaffolds
CC(C)Nc1nnc(-c2cnc(-c3ccco3)s2)s1,test_scaffolds
CCCNc1nnc(-c2cnc(-c3ccco3)s2)s1,test_scaffolds
COCCNc1nnc(-c2cnc(-c3ccco3)s2)s1,test_scaffolds
CNc1nc(-c2cnc(CN3CCOCC3)s2)cs1,test_scaffolds
CCNc1nc(-c2cnc(CN3CCOCC3)s2)cs1,test_scaffolds
CNc1nc(-c2cnc(N3CCOCC3)s2)cs1,test_scaffolds
CCNc1nc(-c2cnc(N3CCOCC3)s2)cs1,test_scaffolds
CC(C)Nc1nc(-c2cnc(N3CCOCC3)s2)cs1,test_scaffolds
CCCNc1nc(-c2cnc(N3CCOCC3)s2)cs1,test_scaffolds
CNc1nnc(-c2cnc(-c3cnccn3)s2)s1,test_scaffolds
CCNc1nnc(-c2cnc(-c3cnccn3)s2)s1,test_scaffolds
CC(C)Nc1nnc(-c2cnc(-c3cnccn3)s2)s1,test_scaffolds
CCCNc1nnc(-c2cnc(-c3cnccn3)s2)s1,test_scaffolds
CNc1nnc(-c2sc(-c3ccccn3)nc2C)s1,test_scaffolds
CCNc1nnc(-c2sc(-c3ccccn3)nc2C)s1,test_scaffolds
CNc1nc(-c2sc(C3CCCO3)nc2C)cs1,test_scaffolds
CCNc1nc(-c2sc(C3CCCO3)nc2C)cs1,test_scaffolds
Cc1nc(C2CCCO2)sc1-c1csc(NC(C)C)n1,test_scaffolds
CCCNc1nc(-c2sc(C3CCCO3)nc2C)cs1,test_scaffolds
CNc1nnc(-c2sc(C3CCCCC3)nc2C)s1,test_scaffolds
CNc1nnc(-c2sc(-c3ccco3)nc2C)s1,test_scaffolds
CCNc1nnc(-c2sc(-c3ccco3)nc2C)s1,test_scaffolds
Cc1nc(-c2ccco2)sc1-c1nnc(NC(C)C)s1,test_scaffolds
CNc1nc(-c2sc(CN3CCOCC3)nc2C)cs1,test_scaffolds
CNc1nc(-c2sc(N3CCOCC3)nc2C)cs1,test_scaffolds
CCNc1nc(-c2sc(N3CCOCC3)nc2C)cs1,test_scaffolds
CNc1nnc(-c2sc(-c3cnccn3)nc2C)s1,test_scaffolds
CCNc1nnc(-c2sc(-c3cnccn3)nc2C)s1,test_scaffolds
CCc1nc(-c2ccccn2)sc1-c1nnc(NC)s1,test_scaffolds
CCc1nc(-c2ccncc2)sc1-c1csc(NC)n1,test_scaffolds
CCc1nc(C2CCCO2)sc1-c1csc(NC)n1,test_scaffolds
CCNc1nc(-c2sc(C3CCCO3)nc2CC)cs1,test_scaffolds
CCc1nc(-c2ccco2)sc1-c1nnc(NC)s1,test_scaffolds
CCc1nc(-c2cnccn2)sc1-c1nnc(NC)s1,test_scaffolds
CCCc1nc(C2CCCO2)sc1-c1csc(NC)n1,test_scaffolds
CNc1nc(-c2sc(C3CCCO3)nc2C(C)C)cs1,test_scaffolds
CCc1nc(N2CCOCC2)sc1-c1csc(NC)n1,test_scaffolds
CC(C)(O)c1sc(-c2ccncc2)nc1C1CC1,test_scaffolds
CC(C)(O)c1sc(C2CCCCC2)nc1C1CC1,test_scaffolds
COCc1nc(Cc2cccc3ccccc23)sc1CO,test_scaffolds
COCc1nc(-c2ccco2)sc1C(C)(C)O,test_scaffolds
CNc1nnc(-c2sc(-c3ccco3)nc2COC)s1,test_scaffolds
Cn1nc(C(N)c2ccc(Br)cc2)ccc1=O,test_scaffolds
CCn1nc(C(N)c2ccc(Cl)cc2)ccc1=O,test_scaffolds
CCn1nc(C(N)c2ccc(Br)cc2)ccc1=O,test_scaffolds
Cc1cc(CO)c2cccc(Br)c2n1,test_scaffolds
Cc1cc(CC#N)c2cccc(Br)c2n1,test_scaffolds
CC(=O)c1cc(C)nc2c(Br)cccc12,test_scaffolds
Cc1cc(CC#N)c2cc(Br)ccc2n1,test_scaffolds
CC(=O)c1cc(C)nc2ccc(Br)cc12,test_scaffolds
COCCNCc1cc(C)nc2cc(Cl)cc(Cl)c12,test_scaffolds
CC(C)(O)c1c2c(nc3ccc(F)cc13)CCCC2,test_scaffolds
COc1cccc2c(C(C)=O)c3c(nc12)CCCC3,test_scaffolds
COc1ccc2nc3c(c(C(C)=O)c2c1)CCCC3,test_scaffolds
CCCCNc1nc(-c2ccc(C)nc2C)cs1,test_scaffolds
CCC(C)Nc1nc(-c2ccc(C)nc2C)cs1,test_scaffolds
Cc1ccc(-c2csc(NCC(C)C)n2)c(C)n1,test_scaffolds
COCCNc1nc(-c2ccc(C)nc2C)cs1,test_scaffolds
CCNc1nc(-c2ccc(C(C)C)nc2C)cs1,test_scaffolds
Cc1nc(C(C)C)ccc1-c1csc(NC(C)C)n1,test_scaffolds
COCCNc1nc(-c2ccc(C(C)C)nc2C)cs1,test_scaffolds
CNc1nc(-c2ccc(C(C)(C)C)nc2C)cs1,test_scaffolds
COCCNc1nc(-c2ccc(C(C)(C)C)nc2C)cs1,test_scaffolds
CCNc1nnc(-c2cc3c(nc2C)CCC3)s1,test_scaffolds
Cc1nc2c(cc1-c1nnc(NC(C)C)s1)CCC2,test_scaffolds
CCCNc1nnc(-c2cc3c(nc2C)CCC3)s1,test_scaffolds
COCCNc1nnc(-c2cc3c(nc2C)CCC3)s1,test_scaffolds
CC(C)COc1cc(NCc2cccnc2)ncn1,test_scaffolds
CCCCOc1cc(NCc2cccnc2)ncn1,test_scaffolds
COCCOc1cc(NCc2cccnc2)ncn1,test_scaffolds
COc1cc(NCc2cccnc2)nc(C(C)C)n1,test_scaffolds
CCCc1nc(NCc2cccnc2)cc(OC)n1,test_scaffolds
CCOc1cc(NCc2cccnc2)nc(CC)n1,test_scaffolds
CCOc1cc(NCc2cccnc2)nc(C(C)C)n1,test_scaffolds
CCCc1nc(NCc2cccnc2)cc(OCC)n1,test_scaffolds
CCCOc1cc(NCc2cccnc2)nc(C)n1,test_scaffolds
CCCOc1cc(NCc2cccnc2)nc(CC)n1,test_scaffolds
CCCOc1cc(NCc2cccnc2)nc(C(C)C)n1,test_scaffolds
CCc1nc(NCc2cccnc2)cc(OCC(C)C)n1,test_scaffolds
CCCCOc1cc(NCc2cccnc2)nc(C)n1,test_scaffolds
COCCOc1cc(NCc2cccnc2)nc(C)n1,test_scaffolds
Cc1nc(NCc2cccnc2)cc(OCC(C)C)n1,test_scaffolds
CC(C)COc1cc(NCc2cccnc2)nc(C(C)C)n1,test_scaffolds
CCCOc1ncnc(NCc2cccnc2)c1N,test_scaffolds
CC(C)COc1ncnc(NCc2cccnc2)c1N,test_scaffolds
CCCCOc1ncnc(NCc2cccnc2)c1N,test_scaffolds
COCCOc1ncnc(NCc2cccnc2)c1N,test_scaffolds
CCOc1nc(C)nc(NCc2cccnc2)c1N,test_scaffolds
CCCOc1nc(C)nc(NCc2cccnc2)c1N,test_scaffolds
CCCCOc1nc(C)nc(NCc2cccnc2)c1N,test_scaffolds
Cc1nc(NCc2cccnc2)c(N)c(OCC(C)C)n1,test_scaffolds
COCCOc1nc(C)nc(NCc2cccnc2)c1N,test_scaffolds
CCc1nc(NCc2cccnc2)c(N)c(OC)n1,test_scaffolds
CCOc1nc(CC)nc(NCc2cccnc2)c1N,test_scaffolds
CCCOc1nc(CC)nc(NCc2cccnc2)c1N,test_scaffolds
CCc1nc(NCc2cccnc2)c(N)c(OCC(C)C)n1,test_scaffolds
COc1nc(C(C)C)nc(NCc2cccnc2)c1N,test_scaffolds
CCOc1nc(C(C)C)nc(NCc2cccnc2)c1N,test_scaffolds
CCCOc1nc(C(C)C)nc(NCc2cccnc2)c1N,test_scaffolds
CCCc1nc(NCc2cccnc2)c(N)c(OC)n1,test_scaffolds
CCCc1nc(NCc2cccnc2)c(N)c(OCC)n1,test_scaffolds
COc1nc(C2CC2)nc(NCCCN2CCOCC2)c1N,test_scaffolds
COc1nc(C2CC2)nc(NC2CCCCC2C)c1N,test_scaffolds
COc1nc(C2CC2)nc(NCc2ccco2)c1N,test_scaffolds
COc1nc(C2CC2)nc(NC2CCCCC2)c1N,test_scaffolds
CCOc1nc(C2CC2)nc(NC2CCCCC2C)c1N,test_scaffolds
CCOc1nc(C2CC2)nc(NCc2ccco2)c1N,test_scaffolds
CCOc1nc(C2CC2)nc(NC2CCCCC2)c1N,test_scaffolds
CCCOc1nc(C2CC2)nc(NC2CCCCC2C)c1N,test_scaffolds
CCCOc1nc(C2CC2)nc(NCc2ccco2)c1N,test_scaffolds
CCCOc1nc(C2CC2)nc(NC2CCCCC2)c1N,test_scaffolds
CC(C)COc1nc(C2CC2)nc(NCc2ccco2)c1N,test_scaffolds
CC(C)COc1nc(C2CC2)nc(NC2CCCCC2)c1N,test_scaffolds
COCCOc1nc(C2CC2)nc(NC2CCCCC2)c1N,test_scaffolds
COc1cc(NCCCN2CCOCC2)nc(C2CC2)n1,test_scaffolds
COc1cc(NC2CCCCC2C)nc(C2CC2)n1,test_scaffolds
CCOc1cc(NC2CCCCC2C)nc(C2CC2)n1,test_scaffolds
CCOc1cc(NCc2ccco2)nc(C2CC2)n1,test_scaffolds
CCOc1cc(NC2CCCCC2)nc(C2CC2)n1,test_scaffolds
CCCOc1cc(NCc2ccco2)nc(C2CC2)n1,test_scaffolds
CC(C)COc1cc(NCc2ccco2)nc(C2CC2)n1,test_scaffolds
COCCOc1cc(NC2CCCCC2C)nc(C2CC2)n1,test_scaffolds
COCCOc1cc(NC2CCCCC2)nc(C2CC2)n1,test_scaffolds
COCc1nc(NCc2cccnc2)cc(OC)n1,test_scaffolds
CCOc1cc(NCc2cccnc2)nc(COC)n1,test_scaffolds
COc1cc(NCc2cccnc2)nc(C(C)(C)C)n1,test_scaffolds
CCOc1cc(NCc2cccnc2)nc(C(C)(C)C)n1,test_scaffolds
CCCOc1cc(NCc2cccnc2)nc(C(C)(C)C)n1,test_scaffolds
COc1cc(NCCc2ccccc2)nc(C2CCCO2)n1,test_scaffolds
COc1cc(NCc2cccnc2)nc(CC(C)C)n1,test_scaffolds
CCOc1cc(NCc2cccnc2)nc(CC(C)C)n1,test_scaffolds
COc1nc(CC(C)C)nc(NCc2cccnc2)c1N,test_scaffolds
CCOc1nc(CC(C)C)nc(NCc2cccnc2)c1N,test_scaffolds
COc1cc(NCc2ccncc2)nc(C2CCCCC2)n1,test_scaffolds
COc1nc(C2CCCCC2)nc(NC2CCCC2)c1N,test_scaffolds
COCc1nc(NCc2cccnc2)c(N)c(OC)n1,test_scaffolds
CCOc1nc(COC)nc(NCc2cccnc2)c1N,test_scaffolds
COc1nc(C(C)(C)C)nc(NCc2cccnc2)c1N,test_scaffolds
CCOc1nc(C(C)(C)C)nc(NCc2cccnc2)c1N,test_scaffolds
Cn1ncc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)c1N,test_scaffolds
Cn1ncc(S(=O)(=O)NCc2cccnc2)c1N,test_scaffolds
CCn1ncc(S(=O)(=O)NCc2cccnc2)c1N,test_scaffolds
CC(C)n1ncc(S(=O)(=O)NCc2cccnc2)c1N,test_scaffolds
CCCn1ncc(S(=O)(=O)NCc2cccnc2)c1N,test_scaffolds
CCC(C)n1ncc(S(=O)(=O)NCc2cccnc2)c1N,test_scaffolds
Cc1nn(C)c(N)c1S(=O)(=O)NCc1cccnc1,test_scaffolds
COc1ccc(-n2cc(N)c(=O)cc2C)cc1OC,test_scaffolds
Cc1cc(=O)c(N)cn1-c1cccc(Cl)c1Cl,test_scaffolds
Cc1cc(=O)c(N)cn1-c1ccc(Cl)cc1Cl,test_scaffolds
Cc1cc(=O)c(N)cn1-c1ccc(Br)cc1,test_scaffolds
Cc1cc(=O)c(N)cn1-c1ccc(Cl)c(Cl)c1,test_scaffolds
Cc1cc(=O)c(N)cn1-c1cccc(C(F)(F)F)c1,test_scaffolds
Cc1cc(=O)c(N)cn1-c1ccc(Cl)c(C(F)(F)F)c1,test_scaffolds
Cc1cc(=O)c(N)cn1-c1cc(C(F)(F)F)ccc1Cl,test_scaffolds
Cc1cc(=O)c(N)cn1-c1ccc(F)c(Cl)c1,test_scaffolds
COc1ccc(Cl)cc1-n1cc(N)c(=O)cc1C,test_scaffolds
Cc1cc(=O)c(N)cn1-c1ccccc1C(F)(F)F,test_scaffolds
CCCCc1ccc(-n2cc(N)c(=O)cc2C)cc1,test_scaffolds
COc1ccc(OC)c(-n2cc(N)c(=O)cc2C)c1,test_scaffolds
Cc1cc(=O)c(N)cn1-c1cc(Cl)cc(Cl)c1,test_scaffolds
Cc1cc(=O)c(N)cn1-c1ccc(F)c(F)c1F,test_scaffolds
Cc1cc(=O)c(N)cn1-c1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1cc(=O)c(N)cn1-c1ccccc1Br,test_scaffolds
Cc1cc(=O)c(N)cn1-c1cccc(Br)c1,test_scaffolds
COc1ccc(-n2cc(N)c(=O)cc2C)c(OC)c1,test_scaffolds
Cc1oc(N)c(C#N)c1-c1ccc(F)c(Cl)c1,test_scaffolds
Cc1oc(N)c(C#N)c1-c1cc(Cl)ccc1F,test_scaffolds
COc1ccc(-c2nc(C)nc(N)n2)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1-c1nc(C)nc(N)n1,test_scaffolds
COc1ccc(-c2nc(C)nc(N)n2)c(Cl)c1,test_scaffolds
Nc1nnc2scc(-c3ccc(Cl)cc3)n12,test_scaffolds
Nc1cc(Cl)cc2c1N(C(=O)C1CC1)CCC2,test_scaffolds
Cc1oc(N)c(C#N)c1-c1cn(C)c2ccccc12,test_scaffolds
Cc1[nH]c2ccccc2c1-c1c(C)oc(N)c1C#N,test_scaffolds
Cc1c(-c2coc(N)c2C#N)c2ccccc2n1C,test_scaffolds
Cn1c(-c2cccc(N)c2)nc2ccccc2c1=O,test_scaffolds
Cn1c(-c2ccc(N)cc2)nc2ccccc2c1=O,test_scaffolds
Cc1c(N)cccc1-c1nc2ccccc2c(=O)[nH]1,test_scaffolds
Cc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1N,test_scaffolds
Cc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1N,test_scaffolds
Cc1ccc(N)c(-c2nc3ccccc3c(=O)[nH]2)c1,test_scaffolds
CNc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1,test_scaffolds
CSc1nnc(CCOc2cccc(N)c2)o1,test_scaffolds
CSc1nnc(CCOc2ccccc2N)o1,test_scaffolds
Cn1ccc(CC(=O)N2CCN(CCO)CC2)c1,test_scaffolds
Cc1nc(CCc2ccccc2N)n2ccccc12,test_scaffolds
Cc1nc(CCc2cccc(N)c2)n2ccccc12,test_scaffolds
Cn1cnnc1Cc1ccccc1Br,test_scaffolds
Cn1cnnc1Cc1cccc(Br)c1,test_scaffolds
Cn1cnnc1Cc1ccc(Br)cc1,test_scaffolds
Nc1nnc2scc(-c3cc(F)ccc3F)n12,test_scaffolds
Nc1nnc2scc(-c3ccc(F)c(F)c3)n12,test_scaffolds
Nc1nnc2scc(-c3ccc(F)cc3F)n12,test_scaffolds
Cn1c(CCc2ccccc2)nc2cc(N)cnc21,test_scaffolds
Cn1c(CCc2ccccc2N)nc2cccnc21,test_scaffolds
Cn1c(CCc2cccc(N)c2)nc2cccnc21,test_scaffolds
Cc1ccc(CCc2nc3ncccc3[nH]2)cc1N,test_scaffolds
Cc1nc(CN)nc(-c2c(F)cccc2Cl)n1,test_scaffolds
Cc1nc(CN)nc(-c2ccc(F)c(Cl)c2)n1,test_scaffolds
Cc1nc(CN)nc(-c2cc(Cl)ccc2F)n1,test_scaffolds
CCN1CCN(S(=O)c2ccc(N)cc2)CC1,test_scaffolds
Fc1ccc(-c2ncncn2)cc1Br,test_scaffolds
CNc1ccc(-c2ccc3c(c2)CC(=O)N3C)nn1,test_scaffolds
Nc1csc2nc(-c3c[nH]c4ccccc34)cn12,test_scaffolds
Cc1oc(N)c(C#N)c1-c1ccc(CC(C)C)cc1,test_scaffolds
c1nc(NC2CC2)cc(-c2ccc3c(c2)OCO3)n1,test_scaffolds
O=C(c1ccc[nH]1)c1cc(Br)ccc1F,test_scaffolds
Cc1nc(C)c(N)c(-c2ccc3c(c2)CCCO3)n1,test_scaffolds
CNc1cc(-c2ccc3c(c2)CCCO3)nc(C)n1,test_scaffolds
Nc1cc(CCc2nc3ncccc3[nH]2)ccc1F,test_scaffolds
COc1ccc(-c2coc(N)c2C#N)cc1C(C)C,test_scaffolds
COc1ccc(C(C)C)cc1-c1coc(N)c1C#N,test_scaffolds
COc1cc(C)c(C)cc1-c1c(C)oc(N)c1C#N,test_scaffolds
COc1cc(C)c(-c2c(C)oc(N)c2C#N)cc1C,test_scaffolds
CCOc1cc(C)c(-c2coc(N)c2C#N)cc1C,test_scaffolds
CCCOc1ccc(-c2c(C)oc(N)c2C#N)cc1,test_scaffolds
CC(C)COc1ccc(-c2coc(N)c2C#N)cc1,test_scaffolds
CCCCOc1ccc(-c2coc(N)c2C#N)cc1,test_scaffolds
CC(C)(C)Oc1ccc(-c2coc(N)c2C#N)cc1,test_scaffolds
CCc1cc(-c2c(C)oc(N)c2C#N)ccc1OC,test_scaffolds
CCc1ccc(OC)c(-c2c(C)oc(N)c2C#N)c1,test_scaffolds
CCOc1ccc(-c2c(C)oc(N)c2C#N)cc1C,test_scaffolds
Cc1cc(-c2coc(N)c2C#N)ccc1OC(C)C,test_scaffolds
Cc1oc(N)c(C#N)c1-c1ccc(OC(C)C)cc1,test_scaffolds
COc1c(C)cc(C)cc1-c1c(C)oc(N)c1C#N,test_scaffolds
COc1c(C)cc(-c2coc(N)c2C#N)c(C)c1C,test_scaffolds
COc1cc(C(C)C)ccc1-c1coc(N)c1C#N,test_scaffolds
COc1ccc(-c2c(C)oc(N)c2C#N)c(C)c1C,test_scaffolds
COc1cc(C)cc(C)c1-c1c(C)oc(N)c1C#N,test_scaffolds
Nc1cn2nc(-c3ccc4c(c3)CCC4)sc2n1,test_scaffolds
N#CCCN(C(=O)Cc1ccccc1)C1CCCC1,test_scaffolds
Cc1nc(CN)nc(-c2ccc(C(C)(C)C)cc2)n1,test_scaffolds
CCCCc1ccc(-c2nc(C)nc(CN)n2)cc1,test_scaffolds
Cc1nc(CN)nc(-c2ccc(CC(C)C)cc2)n1,test_scaffolds
CCC(C)c1ccc(-c2nc(C)nc(CN)n2)cc1,test_scaffolds
Cc1nc(N)nc(-c2cc(C(C)(C)C)ccc2C)n1,test_scaffolds
Cc1nc(CN)nc(-c2c(C)c(C)cc(C)c2C)n1,test_scaffolds
Cc1nc(CN)nc(-c2cc(C(C)C)ccc2C)n1,test_scaffolds
Cc1nc(N)nc(-c2ccc(C(C)(C)C)cc2C)n1,test_scaffolds
Nc1cnc(NCCN2CCOCC2)c(Cl)c1,test_scaffolds
Cc1nc(N)nc(-c2ccc3c(c2)NC(=O)CO3)n1,test_scaffolds
Cc1nc(C)c(N)c(-c2ccc3c(c2)OCCO3)n1,test_scaffolds
CNc1cc(-c2ccc3c(c2)OCCO3)nc(C)n1,test_scaffolds
Cc1cc(-c2cc3c(cc2C)OCCO3)nc(N)n1,test_scaffolds
Cc1nc(N)cc(-c2cc3c(cc2C)OCCO3)n1,test_scaffolds
Cc1cc2c(cc1-c1ncnc(C)c1N)OCCO2,test_scaffolds
CNc1cc(-c2cc3c(cc2C)OCCO3)ncn1,test_scaffolds
Cc1noc(-c2ccc3c(c2)C(C)(C)C(=O)N3)c1N,test_scaffolds
CN1C(=O)C(C)(C)c2cc(-c3cc(N)no3)ccc21,test_scaffolds
Cc1ccc(C(O)CNCc2ccncc2)cc1N,test_scaffolds
Cn1nc(N)cc1-c1ccc(OC2CCCC2)cc1,test_scaffolds
CC(C)c1ccnc(CCOc2cccc(N)c2)n1,test_scaffolds
CC(C)c1ccnc(CCOc2ccccc2N)n1,test_scaffolds
COc1ccc(-c2c(C)oc(N)c2C#N)cc1OC,test_scaffolds
COc1ccc(OC)c(-c2c(C)oc(N)c2C#N)c1,test_scaffolds
COc1ccc(-c2c(C)oc(N)c2C#N)c(OC)c1,test_scaffolds
COCCOc1ccc(-c2coc(N)c2C#N)cc1,test_scaffolds
COc1cc(-c2coc(N)c2C#N)c(OC)cc1C,test_scaffolds
COc1ccc(-c2coc(N)c2C#N)c(OC)c1C,test_scaffolds
COc1cc(C)c(-c2coc(N)c2C#N)cc1OC,test_scaffolds
COc1ccc(-c2nc(C)nc(N)n2)cc1C(C)C,test_scaffolds
COc1ccc(C(C)C)cc1-c1nc(C)nc(N)n1,test_scaffolds
COc1cc(C)c(C)cc1-c1nc(C)nc(CN)n1,test_scaffolds
COc1cc(C)c(-c2nc(C)nc(CN)n2)cc1C,test_scaffolds
CCOc1cc(C)c(-c2nc(C)nc(N)n2)cc1C,test_scaffolds
CCCOc1ccc(-c2nc(C)nc(CN)n2)cc1,test_scaffolds
Cc1nc(N)nc(-c2ccc(OCC(C)C)cc2)n1,test_scaffolds
CCCCOc1ccc(-c2nc(C)nc(N)n2)cc1,test_scaffolds
Cc1nc(N)nc(-c2ccc(OC(C)(C)C)cc2)n1,test_scaffolds
CCc1cc(-c2nc(C)nc(CN)n2)ccc1OC,test_scaffolds
CCc1ccc(OC)c(-c2nc(C)nc(CN)n2)c1,test_scaffolds
CCOc1ccc(-c2nc(C)nc(CN)n2)cc1C,test_scaffolds
Cc1nc(N)nc(-c2ccc(OC(C)C)c(C)c2)n1,test_scaffolds
Cc1nc(CN)nc(-c2ccc(OC(C)C)cc2)n1,test_scaffolds
COc1c(C)cc(C)cc1-c1nc(C)nc(CN)n1,test_scaffolds
COc1c(C)cc(-c2nc(C)nc(N)n2)c(C)c1C,test_scaffolds
COc1cc(C(C)C)ccc1-c1nc(C)nc(N)n1,test_scaffolds
COc1ccc(-c2nc(C)nc(CN)n2)c(C)c1C,test_scaffolds
COc1cc(C)cc(C)c1-c1nc(C)nc(CN)n1,test_scaffolds
COc1ccc(-c2nc(C)nc(C(C)C)n2)cc1N,test_scaffolds
COc1ccc(N)cc1-c1nc(C)nc(C(C)C)n1,test_scaffolds
COc1cc(-c2nc(C)nc(C(C)C)n2)ccc1N,test_scaffolds
COc1cc(N)ccc1-c1nc(C)nc(C(C)C)n1,test_scaffolds
Nc1ccccc1Cc1nnc(N2CCCCC2)o1,test_scaffolds
Nc1cccc(Cc2nnc(N3CCCCC3)o2)c1,test_scaffolds
COc1ccc(-c2nc(C)nc(C(C)C)n2)c(N)c1,test_scaffolds
CCSc1ccc(-c2c(C)oc(N)c2C#N)cc1,test_scaffolds
CC(C)Sc1ccc(-c2coc(N)c2C#N)cc1,test_scaffolds
CC(C)c1ccc(-c2csc3nnc(N)n23)cc1,test_scaffolds
CCCc1ccc(-c2csc3nnc(N)n23)cc1,test_scaffolds
Cc1cc(C)c(-c2csc3nnc(N)n23)c(C)c1,test_scaffolds
Cc1cc(C)c(-c2csc3nnc(N)n23)cc1C,test_scaffolds
CC(C)Cn1c(C2CCCC2)nc2cc(N)cnc21,test_scaffolds
CCOc1ccc(-c2c(C)oc(N)c2C#N)cc1F,test_scaffolds
CC(C)Oc1ccc(-c2coc(N)c2C#N)cc1F,test_scaffolds
Nc1cn2nc(-c3ccc4c(c3)OCO4)sc2n1,test_scaffolds
Nc1nnc2scc(-c3ccc4c(c3)OCO4)n12,test_scaffolds
COc1ccc(-c2nc(C)nc(CN)n2)cc1OC,test_scaffolds
COc1cc(OC)cc(-c2nc(C)nc(CN)n2)c1,test_scaffolds
COc1ccc(OC)c(-c2nc(C)nc(CN)n2)c1,test_scaffolds
COc1ccc(-c2nc(C)nc(CN)n2)c(OC)c1,test_scaffolds
COCCOc1ccc(-c2nc(C)nc(N)n2)cc1,test_scaffolds
COc1cc(-c2nc(C)nc(N)n2)c(OC)cc1C,test_scaffolds
COc1ccc(-c2nc(C)nc(N)n2)c(OC)c1C,test_scaffolds
COc1cc(C)c(-c2nc(C)nc(N)n2)cc1OC,test_scaffolds
COc1ccc(-c2csc3nnc(N)n23)cc1C,test_scaffolds
COc1ccc(C)cc1-c1csc2nnc(N)n12,test_scaffolds
CCOc1ccc(-c2csc3nnc(N)n23)cc1,test_scaffolds
CCSc1ccc(-c2nc(C)nc(CN)n2)cc1,test_scaffolds
Cc1nc(N)nc(-c2ccc(SC(C)C)cc2)n1,test_scaffolds
Cc1c(N)cccc1-c1nnc(N2CCCC2)s1,test_scaffolds
Cc1cc(-c2nnc(N3CCCC3)s2)ccc1N,test_scaffolds
Cc1ccc(-c2nnc(N3CCCC3)s2)cc1N,test_scaffolds
Cc1ccc(N)c(-c2nnc(N3CCCC3)s2)c1,test_scaffolds
CNc1ccc(-c2nnc(N3CCCC3)s2)cc1,test_scaffolds
CNc1cccc(-c2nnc(N3CCCC3)s2)c1,test_scaffolds
Nc1cc(C(O)CNCc2ccncc2)ccc1F,test_scaffolds
O=C(c1ccc2c(c1)CCCO2)N1CCC(O)CC1,test_scaffolds
CCOc1ccc(-c2nc(C)nc(CN)n2)cc1F,test_scaffolds
Cc1nc(N)nc(-c2ccc(OC(C)C)c(F)c2)n1,test_scaffolds
CS(=O)(=O)c1ccc(-c2coc(N)c2C#N)cc1,test_scaffolds
CSc1ccc(-c2csc3nnc(N)n23)cc1,test_scaffolds
COc1ccc(-c2c(C)oc(N)c2C#N)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1-c1c(C)oc(N)c1C#N,test_scaffolds
COc1cc(C)c(Cl)cc1-c1coc(N)c1C#N,test_scaffolds
COc1cc(C)c(-c2coc(N)c2C#N)cc1Cl,test_scaffolds
CCOc1ccc(-c2coc(N)c2C#N)cc1Cl,test_scaffolds
COc1c(C)cc(Cl)cc1-c1coc(N)c1C#N,test_scaffolds
COc1ccc(-c2c(C)oc(N)c2C#N)c(Cl)c1,test_scaffolds
Cc1nc(-c2ccc(Cl)cc2N)nc(C(C)C)n1,test_scaffolds
Cc1nc(-c2cc(N)ccc2Cl)nc(C(C)C)n1,test_scaffolds
Cc1nc(-c2ccc(Cl)c(N)c2)nc(C(C)C)n1,test_scaffolds
Cc1nc(-c2ccc(N)cc2Cl)nc(C(C)C)n1,test_scaffolds
Cc1nc(-c2cc(Cl)ccc2N)nc(C(C)C)n1,test_scaffolds
O=c1[nH]c(-c2ccc3c(c2)CCN3)nc2ccccc12,test_scaffolds
COc1ccc(-c2csc3nnc(N)n23)cc1F,test_scaffolds
COc1ccc(F)cc1-c1csc2nnc(N)n12,test_scaffolds
Cc1nc(N)nc(-c2ccc(S(C)(=O)=O)cc2)n1,test_scaffolds
COc1ccc(-c2nc(C)nc(CN)n2)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1-c1nc(C)nc(CN)n1,test_scaffolds
COc1cc(C)c(Cl)cc1-c1nc(C)nc(N)n1,test_scaffolds
COc1cc(C)c(-c2nc(C)nc(N)n2)cc1Cl,test_scaffolds
CCOc1ccc(-c2nc(C)nc(N)n2)cc1Cl,test_scaffolds
COc1c(C)cc(Cl)cc1-c1nc(C)nc(N)n1,test_scaffolds
COc1ccc(-c2nc(C)nc(CN)n2)c(Cl)c1,test_scaffolds
Cc1oc(N)c(C#N)c1-c1c(C)n(C)c2ccccc12,test_scaffolds
Cc1c(N)cccc1-c1nc2ccccc2c(=O)n1C,test_scaffolds
Cc1cc(-c2nc3ccccc3c(=O)n2C)ccc1N,test_scaffolds
Cc1ccc(-c2nc3ccccc3c(=O)n2C)cc1N,test_scaffolds
CNc1ccc(-c2nc3ccccc3c(=O)n2C)cc1,test_scaffolds
CNc1cccc(-c2nc3ccccc3c(=O)n2C)c1,test_scaffolds
O=C1CCN(C(=O)CCC(=O)c2cccs2)CC1,test_scaffolds
CC(C)Cc1nc2cc(N)ccc2n1-c1ccccc1,test_scaffolds
Cc1ccc(CCc2nc(C)c3ccccn23)cc1N,test_scaffolds
COc1ccc(-c2ncncn2)cc1Br,test_scaffolds
COc1ccc(Br)cc1-c1ncncn1,test_scaffolds
Cc1nnc(Cc2ccccc2Br)n1C,test_scaffolds
Cc1nnc(Cc2cccc(Br)c2)n1C,test_scaffolds
Cc1nnc(Cc2ccc(Br)cc2)n1C,test_scaffolds
Cc1ccc(CCc2nc3cccnc3n2C)cc1N,test_scaffolds
COc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1N,test_scaffolds
COc1ccc(N)cc1-c1nc2ccccc2c(=O)[nH]1,test_scaffolds
COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1N,test_scaffolds
COc1cc(N)ccc1-c1nc2ccccc2c(=O)[nH]1,test_scaffolds
COc1ccc(-c2nc3ccccc3c(=O)[nH]2)c(N)c1,test_scaffolds
Cc1cc(S(=O)(=O)NCc2ccco2)cnc1N,test_scaffolds
O=C(CCC(=O)N1CCC(O)CC1)c1cccs1,test_scaffolds
CC(=O)N1CCN(S(=O)c2ccc(N)cc2)CC1,test_scaffolds
CNc1ccc(-c2ccc3c(c2)C(C)(C)C(=O)N3)nn1,test_scaffolds
COc1ccc(CCc2nc3ncccc3[nH]2)cc1N,test_scaffolds
Cn1cc(-c2cn3c(N)csc3n2)c2ccccc21,test_scaffolds
Cc1[nH]c2ccccc2c1-c1cn2c(N)csc2n1,test_scaffolds
Cc1nc(-c2ccc3c(c2)CCCN3)nc(C(C)C)n1,test_scaffolds
Nc1nnc2scc(-c3ccc(F)c(Cl)c3)n12,test_scaffolds
Nc1nnc2scc(-c3cc(Cl)ccc3F)n12,test_scaffolds
N#Cc1c(-c2cc(Br)cs2)coc1N,test_scaffolds
Cc1nc(NC2CC2)cc(-c2ccc3c(c2)OCO3)n1,test_scaffolds
Cc1nc(CCc2ccc(F)c(N)c2)n2ccccc12,test_scaffolds
NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1N,test_scaffolds
CC(=O)c1ccc(N(C)CCc2ccncc2)c(N)c1,test_scaffolds
Nc1cccc(OCCc2ncc3c(n2)CCCC3)c1,test_scaffolds
Nc1ccccc1OCCc1ncc2c(n1)CCCC2,test_scaffolds
Cn1c(CCc2ccc(F)c(N)c2)nc2cccnc21,test_scaffolds
Nc1cn2c(-c3ccc4c(c3)CC(=O)N4)csc2n1,test_scaffolds
COc1ccc(-c2c(C)oc(N)c2C#N)cc1C(C)C,test_scaffolds
CCOc1cc(C)c(-c2c(C)oc(N)c2C#N)cc1C,test_scaffolds
Cc1oc(N)c(C#N)c1-c1ccc(OCC(C)C)cc1,test_scaffolds
Cc1oc(N)c(C#N)c1-c1ccc(OC(C)(C)C)cc1,test_scaffolds
COc1cc(C)c(-c2coc(N)c2C#N)cc1C(C)C,test_scaffolds
Cc1cc(-c2c(C)oc(N)c2C#N)ccc1OC(C)C,test_scaffolds
O=C1CCN(CCC(=O)c2c[nH]c3ccccc23)CC1,test_scaffolds
Cn1cc(CC(=O)N2CCC(=O)CC2)c2ccccc21,test_scaffolds
COc1c(C)cc(-c2c(C)oc(N)c2C#N)c(C)c1C,test_scaffolds
Cc1nc(CN)nc(-c2cc(C(C)(C)C)ccc2C)n1,test_scaffolds
Cc1nc(CN)nc(-c2ccc(C(C)(C)C)cc2C)n1,test_scaffolds
COc1ccc(-c2coc(N)c2C#N)cc1NC(C)=O,test_scaffolds
COc1ccc(NC(C)=O)cc1-c1coc(N)c1C#N,test_scaffolds
Cc1nc(CN)nc(-c2ccc3c(c2)NC(=O)CO3)n1,test_scaffolds
Cc1nc(N)nc(-c2ccc3c(c2)N(C)C(=O)CO3)n1,test_scaffolds
Cc1nc(N)nc(-c2ccc3c(c2)NC(=O)C(C)O3)n1,test_scaffolds
Cc1nc(C)c(N)c(-c2cc3c(cc2C)OCCO3)n1,test_scaffolds
CNc1cc(-c2cc3c(cc2C)OCCO3)nc(C)n1,test_scaffolds
Cc1noc(-c2ccc3c(c2)C(C)(C)C(=O)N3C)c1N,test_scaffolds
Nc1csc2nc(-c3ccc4c(c3)CCCO4)cn12,test_scaffolds
Cc1nn2c(-c3ccc4c(c3)CCCN4)nnc2s1,test_scaffolds
O=C1CCN(C(=O)Cc2ccc3c(c2)CCCC3)CC1,test_scaffolds
CC(C)(C)c1ccnc(CCOc2cccc(N)c2)n1,test_scaffolds
Cc1cc(C(C)C)nc(CCOc2cccc(N)c2)n1,test_scaffolds
CC(C)(C)c1ccnc(CCOc2ccccc2N)n1,test_scaffolds
Cc1cc(C(C)C)nc(CCOc2ccccc2N)n1,test_scaffolds
Nc1cc(Cl)ccc1-c1nc2ccccc2c(=O)[nH]1,test_scaffolds
Nc1ccc(Cl)c(-c2nc3ccccc3c(=O)[nH]2)c1,test_scaffolds
Nc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1Cl,test_scaffolds
Nc1ccc(-c2nc3ccccc3c(=O)[nH]2)c(Cl)c1,test_scaffolds
Nc1ccc(Cl)cc1-c1nc2ccccc2c(=O)[nH]1,test_scaffolds
COCCOc1ccc(-c2c(C)oc(N)c2C#N)cc1,test_scaffolds
O=C1CCN(C(=O)c2ccc3c(c2)CCC(=O)N3)CC1,test_scaffolds
COc1cc(-c2c(C)oc(N)c2C#N)c(OC)cc1C,test_scaffolds
COc1ccc(-c2c(C)oc(N)c2C#N)c(OC)c1C,test_scaffolds
COc1cc(C)c(-c2c(C)oc(N)c2C#N)cc1OC,test_scaffolds
COc1ccc(-c2nc(C)nc(N)n2)cc1C(C)(C)C,test_scaffolds
COc1ccc(C(C)(C)C)cc1-c1nc(C)nc(N)n1,test_scaffolds
COc1ccc(-c2nc(C)nc(CN)n2)cc1C(C)C,test_scaffolds
COc1ccc(C(C)C)cc1-c1nc(C)nc(CN)n1,test_scaffolds
CCOc1cc(C)c(-c2nc(C)nc(CN)n2)cc1C,test_scaffolds
Cc1nc(CN)nc(-c2ccc(OCC(C)C)cc2)n1,test_scaffolds
Cc1nc(CN)nc(-c2ccc(OC(C)(C)C)cc2)n1,test_scaffolds
COc1cc(C)c(-c2nc(C)nc(N)n2)cc1C(C)C,test_scaffolds
Cc1nc(CN)nc(-c2ccc(OC(C)C)c(C)c2)n1,test_scaffolds
COc1c(C)cc(-c2nc(C)nc(CN)n2)c(C)c1C,test_scaffolds
COc1cc(C(C)C)ccc1-c1nc(C)nc(CN)n1,test_scaffolds
Nc1ccc(S(=O)N2CCc3ccccc3C2)cc1,test_scaffolds
Cc1oc(N)c(C#N)c1-c1ccc(SC(C)C)cc1,test_scaffolds
CC(C)Cc1ccc(-c2csc3nnc(N)n23)cc1,test_scaffolds
Nc1cc(CCc2nc3ncccc3[nH]2)ccc1Cl,test_scaffolds
COc1ccc(-c2nc(C)nc(N)n2)cc1NC(C)=O,test_scaffolds
COc1ccc(NC(C)=O)cc1-c1nc(C)nc(N)n1,test_scaffolds
COc1cc(OC)c(-c2coc(N)c2C#N)c(OC)c1,test_scaffolds
Cc1oc(N)c(C#N)c1-c1ccc(OC(C)C)c(F)c1,test_scaffolds
COc1cc(-c2nc(C)nc(CN)n2)c(OC)cc1C,test_scaffolds
COc1ccc(-c2nc(C)nc(CN)n2)c(OC)c1C,test_scaffolds
COc1cc(C)c(-c2nc(C)nc(CN)n2)cc1OC,test_scaffolds
Nc1cccc(OCCc2nnc(N3CCCC3)o2)c1,test_scaffolds
Nc1ccccc1OCCc1nnc(N2CCCC2)o1,test_scaffolds
N#CCCN(C(=O)Cc1ccc(F)cc1)C1CCCC1,test_scaffolds
COc1cc(C)c(C)cc1-c1csc2nnc(N)n12,test_scaffolds
COc1cc(C)c(-c2csc3nnc(N)n23)cc1C,test_scaffolds
CCCOc1ccc(-c2csc3nnc(N)n23)cc1,test_scaffolds
CCc1cc(-c2csc3nnc(N)n23)ccc1OC,test_scaffolds
CCc1ccc(OC)c(-c2csc3nnc(N)n23)c1,test_scaffolds
CCOc1ccc(-c2csc3nnc(N)n23)cc1C,test_scaffolds
CC(C)Oc1ccc(-c2csc3nnc(N)n23)cc1,test_scaffolds
COc1c(C)cc(C)cc1-c1csc2nnc(N)n12,test_scaffolds
COc1ccc(-c2csc3nnc(N)n23)c(C)c1C,test_scaffolds
COc1cc(C)cc(C)c1-c1csc2nnc(N)n12,test_scaffolds
Cc1nc(CN)nc(-c2ccc(SC(C)C)cc2)n1,test_scaffolds
Cc1oc(N)c(C#N)c1-c1ccc(Br)cc1,test_scaffolds
Cc1cnc(NCc2ccncc2)c(Br)c1,test_scaffolds
Cc1cc(Cc2ccccc2Br)[nH]c(=O)n1,test_scaffolds
Cc1cc(Cc2cccc(Br)c2)[nH]c(=O)n1,test_scaffolds
Cc1cc(Cc2ccc(Br)cc2)[nH]c(=O)n1,test_scaffolds
Cc1nc(CN)nc(-c2cccc(Br)c2)n1,test_scaffolds
Cc1nc(CN)nc(-c2ccc(Br)cc2)n1,test_scaffolds
Cc1nc(CN)nc(-c2ccccc2Br)n1,test_scaffolds
Cc1nc(C)nc(-c2ccc(F)c(Br)c2)n1,test_scaffolds
Cc1oc(N)c(C#N)c1-c1cc(Br)cs1,test_scaffolds
Cc1nc(-c2ccccc2Br)nc(C(C)C)n1,test_scaffolds
Cc1nc(-c2cccc(Br)c2)nc(C(C)C)n1,test_scaffolds
Cc1nc(-c2ccc(Br)cc2)nc(C(C)C)n1,test_scaffolds
COc1ccc(-c2coc(N)c2C#N)cc1Br,test_scaffolds
COc1ccc(Br)cc1-c1coc(N)c1C#N,test_scaffolds
COc1ccc(-c2nc(C)nc(C)n2)cc1Br,test_scaffolds
COc1ccc(Br)cc1-c1nc(C)nc(C)n1,test_scaffolds
COc1ccc(-c2nc(C)nc(N)n2)cc1Br,test_scaffolds
COc1ccc(Br)cc1-c1nc(C)nc(N)n1,test_scaffolds
Nc1nnc2scc(-c3ccc(Br)cc3)n12,test_scaffolds
Nc1cc(Br)cc2c1N(C(=O)C1CC1)CCC2,test_scaffolds
Clc1cc(Br)cnc1NCc1ccncc1,test_scaffolds
CCSc1ccc(-c2csc(NC)n2)cc1,test_scaffolds
CN1C(=O)C(=O)c2cc(Oc3ccccc3)ccc21,test_scaffolds
CNc1nc(-c2ccc(OC)cc2Cl)cs1,test_scaffolds
CCc1nc2cc(-c3csc(NC)n3)ccc2[nH]1,test_scaffolds
CCn1cnc2cc(-c3csc(NC)n3)ccc21,test_scaffolds
CNc1nc(-c2ccc3c(c2)nc(C)n3C)cs1,test_scaffolds
CN1C(=O)COc2ccc(C(=O)C3CCCC3)cc21,test_scaffolds
Cn1c(=O)oc2ccc(C(=O)C3CCCCN3)cc21,test_scaffolds
Cc1nc2cc(NCCN3CCOCC3)ccc2o1,test_scaffolds
CNc1nc(-c2cc(OC)c(C)cc2OC)cs1,test_scaffolds
CNc1nc(-c2ccc(OC)c(C)c2OC)cs1,test_scaffolds
CNc1nc(-c2cc(OC)c(OC)cc2C)cs1,test_scaffolds
CNc1nc(-c2ccc(OC(C)C)c(F)c2)cs1,test_scaffolds
CNc1nc(-c2ccc3[nH]c(C(C)C)nc3c2)cs1,test_scaffolds
CNc1nc(-c2ccc3c(c2)ncn3C(C)C)cs1,test_scaffolds
CCn1c(C)nc2cc(-c3csc(NC)n3)ccc21,test_scaffolds
CC1Oc2ccc(C(=O)C3CCCC3)cc2N(C)C1=O,test_scaffolds
CCOc1ccc(-c2csc(NC)n2)cc1F,test_scaffolds
Nc1cc(Br)ccc1NCCc1cscn1,test_scaffolds
COc1ccc(N)cc1-n1c(C)nc2ccccc21,test_scaffolds
COc1cc(-n2c(C)nc3ccccc32)ccc1N,test_scaffolds
COc1cc(N)ccc1-n1c(C)nc2ccccc21,test_scaffolds
Cc1nc2ccccc2n1-c1ccc(Cl)c(N)c1,test_scaffolds
Cc1nc2ccccc2n1-c1cc(N)ccc1Cl,test_scaffolds
Cc1nc2ccccc2n1-c1ccc(N)c(Cl)c1,test_scaffolds
CN1CC(=O)N(c2ccc3c(c2)NCCC3)CC1=O,test_scaffolds
Cc1nc(N(C)c2ccc3c(c2)CCN3)sc1C,test_scaffolds
Nc1cc(N2CCN(c3ncccn3)CC2)ccc1F,test_scaffolds
Nc1ccc(F)c(N2CCN(c3ncccn3)CC2)c1,test_scaffolds
Nc1ccc(N2CCN(c3ncccn3)CC2)cc1F,test_scaffolds
CC(C)CNc1nnc(C2CCOc3ccccc3O2)s1,test_scaffolds
CCC(C)Nc1nnc(C2CCOc3ccccc3O2)s1,test_scaffolds
COCCNc1nnc(C2CCOc3ccccc3O2)s1,test_scaffolds
CCCCNc1nnc(C2CCOc3ccccc3O2)s1,test_scaffolds
Cc1noc(CNc2ncc(Br)cn2)n1,test_scaffolds
Brc1cnc(NCC2CCCOC2)nc1,test_scaffolds
CNc1nnc(C2CCOc3ccccc3O2)s1,test_scaffolds
CCNc1nnc(C2CCOc3ccccc3O2)s1,test_scaffolds
CC(C)Nc1nnc(C2CCOc3ccccc3O2)s1,test_scaffolds
CCCNc1nnc(C2CCOc3ccccc3O2)s1,test_scaffolds
CNc1nnc(C2CCOc3cc(C)c(C)cc3O2)s1,test_scaffolds
CCNc1nnc(C2CCOc3cc(C)c(C)cc3O2)s1,test_scaffolds
COc1ccc(-n2c(C)nc3ccccc32)cc1N,test_scaffolds
Cc1ccc(C(N)c2cc3c(n(C)c2=O)CCC3)c(C)c1,test_scaffolds
Cc1ccc(C)c(C(N)c2cc3c(n(C)c2=O)CCC3)c1,test_scaffolds
COc1ccc(C)cc1C(N)c1cc2c(n(C)c1=O)CCC2,test_scaffolds
CCn1c2c(cc(C(N)c3ccc(C)cc3C)c1=O)CCC2,test_scaffolds
CCn1c2c(cc(C(N)c3cc(C)ccc3C)c1=O)CCC2,test_scaffolds
CNc1nc(-c2cc3c(n(C4CC4)c2=O)CCCC3)cs1,test_scaffolds
CNc1nnc(-c2csc(-c3ccccc3OC)n2)s1,test_scaffolds
CNc1nnc(-c2csc(-c3cccc(OC)c3)n2)s1,test_scaffolds
CNc1nnc(-c2csc(-c3ccc(OC)cc3)n2)s1,test_scaffolds
CNc1nc(-c2csc(-c3cccs3)n2)cs1,test_scaffolds
CCNc1nc(-c2csc(-c3cccs3)n2)cs1,test_scaffolds
CNc1nnc(-c2csc(N3CCCCC3C)n2)s1,test_scaffolds
CCNc1nnc(-c2csc(N3CCCCC3C)n2)s1,test_scaffolds
CNc1nnc(-c2csc(N3CCCC(C)C3)n2)s1,test_scaffolds
CCNc1nnc(-c2csc(N3CCCC(C)C3)n2)s1,test_scaffolds
CNc1nnc(-c2csc(N3CCC(C)CC3)n2)s1,test_scaffolds
CCNc1nnc(-c2csc(N3CCC(C)CC3)n2)s1,test_scaffolds
Nc1cc(N2CCN(C(=O)C3CCCO3)CC2)ccc1Cl,test_scaffolds
Nc1cc(N2CCN(C(=O)c3ccncc3)CC2)ccc1Cl,test_scaffolds
Cc1ccc(N2CCN(C(=O)C3CCCO3)CC2)cc1N,test_scaffolds
Cc1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1N,test_scaffolds
Cc1ccc(N2CCN(C(=O)c3ccncc3)CC2)cc1N,test_scaffolds
CCc1ccc(N2CCN(C(=O)C3CCCO3)CC2)cc1N,test_scaffolds
CCc1ccc(N2CCN(C(=O)c3ccncc3)CC2)cc1N,test_scaffolds
COc1ccc(N)cc1N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
COc1ccc(N)cc1N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
Cc1ccc(N)cc1N1CCN(C(=O)C2CCCO2)CC1,test_scaffolds
Cc1ccc(N)cc1N1CCN(C(=O)Cc2ccccc2)CC1,test_scaffolds
Cc1ccc(N)cc1N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
CCCNc1cccc(OC(=O)c2ccncc2)c1,test_scaffolds
CCCNc1ccc(OC(=O)c2ccncc2)cc1,test_scaffolds
OCc1c(-c2ccc3c(c2)OCO3)nc2c(Cl)cccn12,test_scaffolds
OCc1c(-c2ccc3c(c2)OCO3)nc2c(F)cccn12,test_scaffolds
Nc1c(-c2ccc3c(c2)OCO3)nc2c(Cl)cccn12,test_scaffolds
Nc1c(-c2ccc3c(c2)OCO3)nc2c(F)cccn12,test_scaffolds
Nc1c(-c2ccc3c(c2)CCC3)nc2c(F)cccn12,test_scaffolds
Nc1c(-c2ccc3c(c2)CC(=O)N3)nc2c(Cl)cccn12,test_scaffolds
Nc1c(-c2ccc3c(c2)CC(=O)N3)nc2c(F)cccn12,test_scaffolds
CCCCNC(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
CCCCNC(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
CC(C)CNC(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
CC(C)CNC(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
CCC(C)NC(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
CCC(C)NC(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
CCN(CC)C(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
CCN(CC)C(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
CC(C)(C)NC(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
CC(C)(C)NC(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
COCCNC(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
COCCNC(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
CC(O)CNC(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
CC(O)CNC(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
Nc1ccc2nc(CC(=O)NCCCO)ccc2c1,test_scaffolds
Nc1cccc2ccc(CC(=O)NCCCO)nc12,test_scaffolds
COC(=O)CNC(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
COC(=O)CNC(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
COCCCNC(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
COCCCNC(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
CCC(CO)NC(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
CCC(CO)NC(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
CC(C)(CO)NC(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
CC(C)(CO)NC(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
Nc1ccc(Br)cc1C(=O)Nc1ccncn1,test_scaffolds
Nc1c(Br)cccc1C(=O)Nc1ccncn1,test_scaffolds
CCCCCCNC(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
CCCCCCNC(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
CC(=O)NCCNC(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
CC(=O)NCCNC(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
CCOC(=O)CNC(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
CCOC(=O)CNC(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
COC(=O)C(C)NC(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
COC(=O)C(C)NC(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
COC(=O)CCNC(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
COC(=O)CCNC(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
COC(=O)CN(C)C(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
COC(=O)CN(C)C(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
Nc1ccc2nc(CC(=O)NCCCCCO)ccc2c1,test_scaffolds
Nc1cccc2ccc(CC(=O)NCCCCCO)nc12,test_scaffolds
CC(C)(CO)CNC(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
CC(C)(CO)CNC(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
Nc1ccc2nc(CC(=O)NCCOCCO)ccc2c1,test_scaffolds
Nc1cccc2ccc(CC(=O)NCCOCCO)nc12,test_scaffolds
CC(C)(C(=O)NCc1ccccc1)c1ccc(N)cc1,test_scaffolds
Nc1ccc2nc(CC(=O)NCc3ccccc3)ccc2c1,test_scaffolds
Nc1cccc2ccc(CC(=O)NCc3ccccc3)nc12,test_scaffolds
Nc1ccc2nc(CC(=O)NCc3cccnc3)ccc2c1,test_scaffolds
Nc1cccc2ccc(CC(=O)NCc3cccnc3)nc12,test_scaffolds
Cn1cc(CNC(=O)C(C)(C)c2ccc(N)cc2)cn1,test_scaffolds
CC(C)(C(=O)NCc1nccs1)c1ccc(N)cc1,test_scaffolds
Cc1nnc(NC(=O)c2cccc(F)c2N)s1,test_scaffolds
Cc1nnc(NC(=O)c2cc(F)ccc2N)s1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C)s2)c(N)c1,test_scaffolds
Cc1nnc(NC(=O)c2ccc(Cl)c(N)c2)s1,test_scaffolds
Cc1nnc(NC(=O)c2cccc(Cl)c2N)s1,test_scaffolds
Cc1ccc(CNC(=O)C(C)(C)c2ccc(N)cc2)cc1,test_scaffolds
CC(NC(=O)C(C)(C)c1ccc(N)cc1)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)C(C)(C)c1ccc(N)cc1,test_scaffolds
CC(C)(C(=O)NCc1ccccc1F)c1ccc(N)cc1,test_scaffolds
CC(C)(C(=O)NCc1ccc(F)cc1)c1ccc(N)cc1,test_scaffolds
Cc1n[nH]c(C)c1CNC(=O)C(C)(C)c1ccc(N)cc1,test_scaffolds
Cc1csc(CNC(=O)C(C)(C)c2ccc(N)cc2)n1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(F)c2N)s1,test_scaffolds
CCc1nnc(NC(=O)c2cc(F)ccc2N)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(OC)cc2N)s1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(Cl)c(N)c2)s1,test_scaffolds
CCc1nnc(NC(=O)c2cccc(Cl)c2N)s1,test_scaffolds
CC(C)(C(=O)NCCN1CCOCC1)c1ccc(N)cc1,test_scaffolds
CC(C)(C(=O)Nc1ccc2[nH]cnc2c1)c1ccc(N)cc1,test_scaffolds
Nc1ncccc1C(=O)Nc1ccc2[nH]ncc2c1,test_scaffolds
CC(C)(C(=O)Nc1ccc2[nH]ncc2c1)c1ccc(N)cc1,test_scaffolds
COc1ccc(C(=O)N2CCCc3ccccc32)c(N)c1,test_scaffolds
COc1ccccc1CNC(=O)C(C)(C)c1ccc(N)cc1,test_scaffolds
COc1ccc(CNC(=O)C(C)(C)c2ccc(N)cc2)cc1,test_scaffolds
Cc1nn(C)c(C)c1CNC(=O)C(C)(C)c1ccc(N)cc1,test_scaffolds
Cc1nc(CNC(=O)c2cccnc2N)sc1C,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(F)c2N)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(F)ccc2N)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(OC)cc2N)s1,test_scaffolds
CCCc1nnc(NC(=O)c2ccc(Cl)c(N)c2)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(Cl)c2N)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2cccc(F)c2N)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2cc(F)ccc2N)s1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C(C)C)s2)c(N)c1,test_scaffolds
CC(C)c1nnc(NC(=O)c2ccc(Cl)c(N)c2)s1,test_scaffolds
CC(C)c1nnc(NC(=O)c2cccc(Cl)c2N)s1,test_scaffolds
COc1ccc(C(=O)NCCCN2CCOCC2)c(N)c1,test_scaffolds
Nc1c(Cl)cccc1C(=O)NCCCN1CCOCC1,test_scaffolds
Cn1ncc(C(=O)NCC2(c3ccccc3)CC2)c1N,test_scaffolds
Nc1c(F)cccc1C(=O)NCC1(c2ccccc2)CC1,test_scaffolds
Nc1ccc(F)cc1C(=O)NCC1(c2ccccc2)CC1,test_scaffolds
COc1ccc(C(=O)NCC2(c3ccccc3)CC2)c(N)c1,test_scaffolds
Cn1ncc(C(=O)Nc2nc3ccccc3s2)c1N,test_scaffolds
Cc1nn(C)c(C)c1CCNC(=O)c1cccc(F)c1N,test_scaffolds
Cc1nn(C)c(C)c1CCNC(=O)c1cc(F)ccc1N,test_scaffolds
CC(C)c1csc(CNC(=O)c2cccnc2N)n1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cccc(F)c2N)s1,test_scaffolds
CC(C)Cc1nnc(NC(=O)c2cc(F)ccc2N)s1,test_scaffolds
CC(CNC(=O)c1cccc(F)c1N)CN1CCOCC1,test_scaffolds
CC(CNC(=O)c1cc(F)ccc1N)CN1CCOCC1,test_scaffolds
Cc1ccc2nc(NC(=O)c3cnn(C)c3N)sc2c1,test_scaffolds
Cc1cccc2sc(NC(=O)c3cnn(C)c3N)nc12,test_scaffolds
Cn1ncc(C(=O)NC2(c3ccccc3)CCCCC2)c1N,test_scaffolds
O=C1OC(O)c2cccc(OCc3ccccc3)c21,test_scaffolds
COC(=O)C=C(C)c1sc(C)nc1-c1ccccc1,test_scaffolds
CNc1nc(-c2ccccc2)c(C(C)=CC(=O)OC)s1,test_scaffolds
COC(=O)C=C(C)c1cncc(-c2ccccn2)c1,test_scaffolds
COC(=O)C=C(C)c1sc(C)nc1-c1cccnc1,test_scaffolds
CNc1nc(-c2cccnc2)c(C(C)=CC(=O)OC)s1,test_scaffolds
COC(=O)C=C(C)c1cccc(-c2ccncc2)c1,test_scaffolds
COC(=O)C=C(C)c1ccc(-c2ccncc2)cc1,test_scaffolds
CCC(=CC(=O)OC)c1ccc(-c2ccncc2)cc1,test_scaffolds
COC(=O)C=C(C)c1ccc(F)c(-c2ccncc2)c1,test_scaffolds
COC(=O)C=C(C)c1ccc(OC)c(-c2ccncc2)c1,test_scaffolds
COC(=O)C=C(C)c1cncc(-c2cncnc2)c1,test_scaffolds
COC(=O)C=C(C)c1sc(C)nc1-c1cncnc1,test_scaffolds
CNc1nc(-c2cncnc2)c(C(C)=CC(=O)OC)s1,test_scaffolds
COC(=O)C=C(C)c1cncc(-c2cnn(C)c2)c1,test_scaffolds
COC(=O)C=C(C)c1sc(C)nc1-c1ccc(C)cc1,test_scaffolds
COC(=O)C=C(C)c1sc(C)nc1-c1ccccc1C,test_scaffolds
COC(=O)C=C(C)c1sc(C)nc1-c1cccc(C)c1,test_scaffolds
COC(=O)C=C(C)c1sc(C)nc1-c1ccc(O)cc1,test_scaffolds
COC(=O)C=C(C)c1sc(C)nc1-c1ccc(F)cc1,test_scaffolds
COC(=O)C=C(C)c1sc(C)nc1-c1ccccc1F,test_scaffolds
COC(=O)C=C(C)c1sc(C)nc1-c1cccc(F)c1,test_scaffolds
COC(=O)C=C(C)c1cncc(-c2c(C)nn(C)c2C)c1,test_scaffolds
O=C(Cc1ccc(-c2ccccn2)cc1)c1cccnc1,test_scaffolds
COc1cc(C(C)=O)cc(-c2ccncc2)c1OC,test_scaffolds
COc1cc(C(C)=O)cc(-c2cccs2)c1OC,test_scaffolds
CNc1nc(-c2ccccc2F)c(C(C)=O)s1,test_scaffolds
CNc1nc(-c2cccc(F)c2)c(C(C)=O)s1,test_scaffolds
CNc1nc(-c2ccc(C)c(C)c2)c(C(C)=O)s1,test_scaffolds
CNc1nc(-c2ccc(OC)cc2)c(C(C)=O)s1,test_scaffolds
CNc1nc(-c2cccc(OC)c2)c(C(C)=O)s1,test_scaffolds
CNc1nc(-c2ccccc2OC)c(C(C)=O)s1,test_scaffolds
Cc1nn(C)c(C)c1-c1ccc2c(c1)C(=O)CCC2,test_scaffolds
CC(=O)c1sc(C)nc1-c1ccccc1Cl,test_scaffolds
CNc1nc(-c2ccccc2Cl)c(C(C)=O)s1,test_scaffolds
CC(=O)c1sc(C)nc1-c1cccc(Cl)c1,test_scaffolds
CNc1nc(-c2cccc(Cl)c2)c(C(C)=O)s1,test_scaffolds
CC(=O)c1sc(C)nc1-c1ccc(Cl)cc1,test_scaffolds
CNc1nc(-c2ccc(Cl)cc2)c(C(C)=O)s1,test_scaffolds
CC(=O)c1sc(C)nc1-c1cc(F)cc(F)c1,test_scaffolds
CNc1nc(-c2cc(F)cc(F)c2)c(C(C)=O)s1,test_scaffolds
CC(=O)c1sc(C)nc1-c1ccc(F)c(F)c1,test_scaffolds
CNc1nc(-c2ccc(F)c(F)c2)c(C(C)=O)s1,test_scaffolds
CC(=O)c1sc(C)nc1-c1cccc(N(C)C)c1,test_scaffolds
CNc1nc(-c2cccc(N(C)C)c2)c(C(C)=O)s1,test_scaffolds
CC(=O)c1sc(C)nc1-c1ccc(N(C)C)cc1,test_scaffolds
CNc1nc(-c2ccc(N(C)C)cc2)c(C(C)=O)s1,test_scaffolds
CC(=O)c1sc(C)nc1-c1ccccc1N(C)C,test_scaffolds
CNc1nc(-c2ccccc2N(C)C)c(C(C)=O)s1,test_scaffolds
COc1cc(C(C)=O)cc(-c2ccc3c(c2)OCO3)c1OC,test_scaffolds
COc1ccc(C)cc1-c1nc(C)sc1C(C)=O,test_scaffolds
CNc1nc(-c2cc(C)ccc2OC)c(C(C)=O)s1,test_scaffolds
COc1ccc(-c2nc(C)sc2C(C)=O)c(F)c1,test_scaffolds
CNc1nc(-c2ccc(OC)cc2F)c(C(C)=O)s1,test_scaffolds
COc1ccc(F)cc1-c1nc(C)sc1C(C)=O,test_scaffolds
CNc1nc(-c2cc(F)ccc2OC)c(C(C)=O)s1,test_scaffolds
COc1ccc(-c2nc(C)sc2C(C)=O)cc1F,test_scaffolds
CNc1nc(-c2ccc(OC)c(F)c2)c(C(C)=O)s1,test_scaffolds
CC(=O)c1sc(C)nc1-c1cccc(Cl)c1C,test_scaffolds
CC(=O)c1sc(C)nc1-c1cc(Cl)ccc1C,test_scaffolds
CNc1nc(-c2ccc(F)c(Cl)c2)c(C(C)=O)s1,test_scaffolds
CC(=O)c1sc(C)nc1-c1ccc(F)c(F)c1F,test_scaffolds
CNc1nc(-c2ccc(F)c(F)c2F)c(C(C)=O)s1,test_scaffolds
COc1ccc(-c2nc(C)sc2C(C)=O)cc1OC,test_scaffolds
CNc1nc(-c2ccc(OC)c(OC)c2)c(C(C)=O)s1,test_scaffolds
COc1ccc(Cl)cc1-c1nc(C)sc1C(C)=O,test_scaffolds
CNc1nc(-c2cc(Cl)ccc2OC)c(C(C)=O)s1,test_scaffolds
COc1ccc(-c2nc(C)sc2C(C)=O)cc1Cl,test_scaffolds
CC(=O)c1sc(C)nc1-c1ccccc1C(F)(F)F,test_scaffolds
CC(=O)c1sc(C)nc1-c1cccc(C(F)(F)F)c1,test_scaffolds
COc1cc(Cl)c(C)cc1-c1nc(C)sc1C(C)=O,test_scaffolds
COc1ccc(-c2ccc(C(C)=O)s2)c(OC)c1OC,test_scaffolds
OC1CCC(Nc2cnn(-c3ccccc3)c2)CC1,test_scaffolds
c1ccc(CCNc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
CC(=O)N1CCc2cc(NCc3nc(C)cs3)ccc21,test_scaffolds
COC(=O)C(Nc1ccc2ncccc2c1)C(C)C,test_scaffolds
COC(=O)C(Nc1cccc2cccnc12)C(C)C,test_scaffolds
COc1ccc(CCNc2cnn(-c3ccccc3)c2)cc1,test_scaffolds
COc1ccc(CNc2ccc3ccccc3n2)cc1OC,test_scaffolds
COc1ccc(OCCNc2nccs2)cc1,test_scaffolds
Cn1cc(NC(c2ccncc2)c2ccc(F)cc2)cn1,test_scaffolds
COc1ccc(C(C)(C)CNc2cccnc2)cc1OC,test_scaffolds
COc1cccc(-c2csc(CNc3cncnc3)n2)c1,test_scaffolds
CC(=O)N1CCN(c2ccc3ncccc3c2)CC1,test_scaffolds
COC(=O)C1CCCN1c1ccc2ncccc2c1,test_scaffolds
Cc1nn(C)c(C)c1Nc1ccc2c(c1)OCCO2,test_scaffolds
CC(=O)c1ccc(F)c(N(C)CCc2ccncc2)c1,test_scaffolds
CC(=O)c1ccc(Cl)c(N(C)CCc2ccncc2)c1,test_scaffolds
CC(=O)c1cc(F)cc(N(C)CCc2ccncc2)c1,test_scaffolds
CC(=O)c1cc(Cl)cc(N(C)CCc2ccncc2)c1,test_scaffolds
CC(=O)c1ccc(F)c(N2CCN(c3ncccn3)CC2)c1,test_scaffolds
CC(=O)c1cc(F)cc(N2CCN(c3ncccn3)CC2)c1,test_scaffolds
CCOC(=O)c1cncc(NCc2ccccn2)c1,test_scaffolds
CCOC(=O)c1cncc(NCc2ccncc2)c1,test_scaffolds
CCOC(=O)c1cncc(NCCc2ccccc2)c1,test_scaffolds
CCOC(=O)c1cncc(N2CCc3ccccc32)c1,test_scaffolds
O=c1c(-c2cccs2)nn2cnnc2n1CCO,test_scaffolds
Nc1ccccc1Cc1nn2c(=O)c3ccccc3nc2n(N)c1=O,test_scaffolds
Cc1ccc(Cc2nn3c(=O)c4ccccc4nc3n(N)c2=O)cc1,test_scaffolds
O=c1[nH]c(=O)n(CCO)nc1-c1c[nH]c2ccccc12,test_scaffolds
Cn1cc(-c2nn(CCO)c(=O)[nH]c2=O)c2ccccc21,test_scaffolds
CSc1nnc(-c2c[nH]c3ccccc23)c(=O)n1N,test_scaffolds
CSc1nnc(-c2cn(C)c3ccccc23)c(=O)n1N,test_scaffolds
COC(=O)CCCC(=O)c1ccc(O)c2ncccc12,test_scaffolds
COc1ccc(CC(=O)OC(C)C)c2cccnc12,test_scaffolds
COC(=O)CCC(=O)c1ccc(OC)c2ncccc12,test_scaffolds
COC(=O)CCCC(=O)c1ccc(OC)c2ncccc12,test_scaffolds
CCOc1ccc(C(=O)OC(C)C)c2cccnc12,test_scaffolds
CCOC(=O)Cc1ccc(OCC)c2ncccc12,test_scaffolds
CCOc1ccc(CC(=O)OC(C)C)c2cccnc12,test_scaffolds
CCOc1ccc(CCC(=O)OC)c2cccnc12,test_scaffolds
CCOc1ccc(C(=O)CCC(=O)OC)c2cccnc12,test_scaffolds
CCOC(=O)c1ccc(OC(C)C)c2ncccc12,test_scaffolds
COC(=O)Cc1ccc(OC(C)C)c2ncccc12,test_scaffolds
CCOC(=O)Cc1ccc(OC(C)C)c2ncccc12,test_scaffolds
COC(=O)CCc1ccc(OC(C)C)c2ncccc12,test_scaffolds
COC(=O)CCC(=O)c1ccc(OC(C)C)c2ncccc12,test_scaffolds
CCCOc1ccc(C(=O)OCC)c2cccnc12,test_scaffolds
CCCOc1ccc(CC(=O)OC)c2cccnc12,test_scaffolds
CCCOc1ccc(CC(=O)OCC)c2cccnc12,test_scaffolds
CCCOc1ccc(CCC(=O)OC)c2cccnc12,test_scaffolds
COC(=O)CCC(=O)c1ccc(O)c2ncccc12,test_scaffolds
COC(=O)c1ccc(OCC(C)C)c2ncccc12,test_scaffolds
COC(=O)Cc1ccc(OCC(C)C)c2ncccc12,test_scaffolds
CCCCOc1ccc(C(=O)OC)c2cccnc12,test_scaffolds
Nc1cc2c(cc1C(=O)C1CCCCC1)OCCO2,test_scaffolds
CS(=O)(=O)c1ccc2nc(NC3CCCC3)sc2c1,test_scaffolds
CC(=O)Nc1ccc2nc(NC3CCCC3)sc2c1,test_scaffolds
COc1cc2nc(NC3CCCC3)sc2cc1OC,test_scaffolds
CCCS(=O)(=O)c1ccc2nc(NC3CCCC3)sc2c1,test_scaffolds
NS(=O)(=O)c1ccc2nc(NC3CCCC3)sc2c1,test_scaffolds
Nc1nc2cccc(-n3nnc4ccccc43)n2n1,test_scaffolds
COc1ccc(-n2nnc3ccccc32)n2nc(N)nc12,test_scaffolds
Nc1nc2c(NCC3(c4ccccc4)CC3)cccn2n1,test_scaffolds
Nc1nc2ccc(NCCCN3CCOCC3)cn2n1,test_scaffolds
Cc1cc(NCCCN2CCOCC2)cn2nc(N)nc12,test_scaffolds
Cc1cc2nc(N)nn2cc1NCCCN1CCOCC1,test_scaffolds
Cc1c(NCCCN2CCOCC2)ccc2nc(N)nn12,test_scaffolds
Nc1nc2cc(-c3cnn(-c4ccccc4)c3)ccn2n1,test_scaffolds
Nc1nc2cc(-c3cnn(Cc4ccccc4)c3)ccn2n1,test_scaffolds
Nc1nc2ccc(-c3ccc4ccccc4n3)cn2n1,test_scaffolds
Nc1nc2cccc(-c3cnc4ccccc4c3)n2n1,test_scaffolds
Cc1cc(-c2ccc3ccccc3n2)cn2nc(N)nc12,test_scaffolds
Cc1cc2nc(N)nn2cc1-c1ccc2ccccc2n1,test_scaffolds
COc1ccc(-c2cnc3ccccc3c2)n2nc(N)nc12,test_scaffolds
Nc1nc2n(n1)CCCC2c1cccc2cccnc12,test_scaffolds
Nc1nc2n(n1)CCCC2c1ccc2c(c1)CCCC2,test_scaffolds
Nc1nc2n(n1)CCCC2c1ccc(OCc2ccccc2)cc1,test_scaffolds
Nc1nc2n(n1)C(c1ccc3c(c1)OCO3)CCC2,test_scaffolds
Brc1cncc(-c2nccn2Cc2cccnc2)c1,test_scaffolds
Cn1ccnc1Cn1ccnc1-c1cncc(Br)c1,test_scaffolds
CCOC(=O)c1c(N)[nH]c2c1CCc1ccc(Br)cc1-2,test_scaffolds
CCOC(=O)c1ccc2[nH]c(NCc3ccc4c(c3)OCO4)nc2c1,test_scaffolds
COC(=O)C1CCN(c2nc3cc(-c4nccs4)ccc3[nH]2)CC1,test_scaffolds
COC(=O)C1CCCN(c2nc3cc(-c4nccs4)ccc3[nH]2)C1,test_scaffolds
N#Cc1ccc2[nH]c(NCCc3ccc(F)cc3)nc2c1,test_scaffolds
N#Cc1ccc2[nH]c(NCc3ccc4c(c3)OCO4)nc2c1,test_scaffolds
N#Cc1ccc2[nH]c(NCC(O)c3ccc(Cl)cc3)nc2c1,test_scaffolds
c1c2c(cc3c1nc1[nH]c(NC4CCCC4)nn13)OCO2,test_scaffolds
c1ccc(CNc2nn3c(nc4cc5c(cc43)OCO5)[nH]2)cc1,test_scaffolds
Fc1ccccc1CNc1nn2c(nc3cc4c(cc32)OCO4)[nH]1,test_scaffolds
Fc1ccc(CNc2nn3c(nc4cc5c(cc43)OCO5)[nH]2)cc1,test_scaffolds
COc1ccccc1CNc1nn2c(nc3cc4c(cc32)OCO4)[nH]1,test_scaffolds
COc1ccc(CNc2nn3c(nc4cc5c(cc43)OCO5)[nH]2)cc1,test_scaffolds
Clc1ccccc1CNc1nn2c(nc3cc4c(cc32)OCO4)[nH]1,test_scaffolds
Clc1ccc(CNc2nn3c(nc4cc5c(cc43)OCO5)[nH]2)cc1,test_scaffolds
N#Cc1ccc2[nH]c(NCCc3ccccc3)nc2c1,test_scaffolds
C=Cc1nc2c(C#N)c(-c3cccnc3)cc(C)n2n1,test_scaffolds
Cc1cc(-c2cccnc2)c(C#N)c2nc(C(C)(C)C)nn12,test_scaffolds
COCCc1nc2c(C#N)c(-c3cccnc3)cc(C)n2n1,test_scaffolds
Cc1cc(-c2cccnc2)c(C#N)c2nc(C(F)(F)F)nn12,test_scaffolds
COC(=O)c1c(-c2cccnc2)cc(C)n2ncnc12,test_scaffolds
COC(=O)c1c(-c2cccnc2)cc(C)n2nc(C)nc12,test_scaffolds
C=Cc1nc2c(C(=O)OC)c(-c3cccnc3)cc(C)n2n1,test_scaffolds
COC(=O)c1c(-c2cccnc2)cc(C)n2nc(C(C)(C)C)nc12,test_scaffolds
COCCc1nc2c(C(=O)OC)c(-c3cccnc3)cc(C)n2n1,test_scaffolds
COC(=O)c1c(-c2cccnc2)cc(C)n2nc(C(F)(F)F)nc12,test_scaffolds
COC(=O)c1cccn2nc(CCc3ccccc3)nc12,test_scaffolds
COC(=O)c1ccn2nc(CCc3ccccc3)nc2c1,test_scaffolds
COC(=O)c1ccc2nc(CCc3ccccc3)nn2c1,test_scaffolds
COC(=O)c1cccc2nc(CCc3ccccc3)nn12,test_scaffolds
Nc1cccc(-c2nc(Cc3ccccn3)n[nH]2)c1,test_scaffolds
Nc1cccc(-c2nc(CCCc3ccccc3)n[nH]2)c1,test_scaffolds
Nc1ccc(-c2nc(Cc3ccccn3)n[nH]2)cc1,test_scaffolds
Nc1ccc(-c2nc(CCCc3ccccc3)n[nH]2)cc1,test_scaffolds
Cc1ccc(-c2n[nH]c(CCN3CCOCC3)n2)cc1N,test_scaffolds
Nc1cc(-c2nc(Cc3ccccn3)n[nH]2)ccc1Cl,test_scaffolds
Nc1cc(-c2n[nH]c(CCN3CCOCC3)n2)ccc1Cl,test_scaffolds
Nc1ccc(C(=O)NCc2nc(Cc3ccccc3)n[nH]2)cc1,test_scaffolds
Nc1ccc(C(=O)NCc2nc(CCCc3ccccc3)n[nH]2)cc1,test_scaffolds
COc1cc(N)c(Cl)cc1-c1n[nH]c(CCN2CCOCC2)n1,test_scaffolds
Nc1ccc(C(=O)NCc2n[nH]c(C3CCCCC3)n2)cc1,test_scaffolds
Nc1ccc(C(=O)NCc2nc(Cc3ccc(F)cc3)n[nH]2)cc1,test_scaffolds
COc1ccc(Cc2n[nH]c(CNC(=O)c3ccc(N)cc3)n2)cc1,test_scaffolds
COc1ccccc1Cc1n[nH]c(CNC(=O)c2ccc(N)cc2)n1,test_scaffolds
Nc1ccc(C(=O)NCc2nc(Cc3cccc(Cl)c3)n[nH]2)cc1,test_scaffolds
Nc1ccc2ccnc(C(=O)Nc3cccnc3)c2c1,test_scaffolds
Nc1ccc2c(C(=O)Nc3cccnc3)nccc2c1,test_scaffolds
Nc1cccc2c(C(=O)Nc3cccnc3)nccc12,test_scaffolds
Nc1cccc2ccnc(C(=O)Nc3cccnc3)c12,test_scaffolds
CN(C)c1ncc(NC2CC2)c2c(F)cc(F)cc12,test_scaffolds
COc1nccc2cccc(NCc3ccncc3)c12,test_scaffolds
COC(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1N,test_scaffolds
COC(=O)c1cc(-c2ccc3c(c2)OCO3)ccc1N,test_scaffolds
O=c1[nH]cnc2cc(-c3cnn(Cc4ccccc4)c3)ccc12,test_scaffolds
O=c1[nH]cnc2ccc(-c3cnn(Cc4ccccc4)c3)cc12,test_scaffolds
Cc1nc2cc(-c3cnn(Cc4ccccc4)c3)ccc2c(=O)[nH]1,test_scaffolds
Cc1nc2ccc(-c3cnn(Cc4ccccc4)c3)cc2c(=O)[nH]1,test_scaffolds
Cc1cc(C#N)c2cc(OC(F)(F)F)ccc2n1,test_scaffolds
COc1ccc(Cl)c2c(C)cc(C(N)=O)nc12,test_scaffolds
Cc1cc(C(N)=O)nc2c(C(F)(F)F)cccc12,test_scaffolds
Cc1cc(C(N)=O)nc2cc(C(F)(F)F)ccc12,test_scaffolds
Cc1cc(C(N)=O)nc2cccc(C(F)(F)F)c12,test_scaffolds
Cc1cc(C(N)=O)nc2ccc(C(F)(F)F)cc12,test_scaffolds
Cc1cc(C(N)=O)nc2c(Cl)cc(Cl)cc12,test_scaffolds
Cc1cc(C(N)=O)nc2c(Cl)ccc(Cl)c12,test_scaffolds
Cc1cc(C(N)=O)nc2cc(Cl)cc(Cl)c12,test_scaffolds
Cc1cc(C(N)=O)nc2c(Cl)c(Cl)ccc12,test_scaffolds
CCCCOc1ccc2nc(C(N)=O)cc(C)c2c1,test_scaffolds
Cc1cc(C(N)=O)nc2ccc(OCC(C)C)cc12,test_scaffolds
Cc1cc(C(N)=O)nc2ccc(OC(C)(C)C)cc12,test_scaffolds
Cc1cc(C(N)=O)nc2ccc(OC(F)(F)F)cc12,test_scaffolds
COc1ccc(Cl)c2c(C(N)=O)cc(C)nc12,test_scaffolds
Cc1cc(C(N)=O)c2cccc(C(F)(F)F)c2n1,test_scaffolds
Cc1cc(C(N)=O)c2ccc(C(F)(F)F)cc2n1,test_scaffolds
Cc1cc(C(N)=O)c2c(C(F)(F)F)cccc2n1,test_scaffolds
Cc1cc(C(N)=O)c2cc(C(F)(F)F)ccc2n1,test_scaffolds
Cc1cc(C(N)=O)c2c(Cl)ccc(Cl)c2n1,test_scaffolds
Cc1cc(C(N)=O)c2c(Cl)cc(Cl)cc2n1,test_scaffolds
Cc1cc(C(N)=O)c2ccc(Cl)c(Cl)c2n1,test_scaffolds
CCCCOc1ccc2nc(C)cc(C(N)=O)c2c1,test_scaffolds
Cc1cc(C(N)=O)c2cc(OCC(C)C)ccc2n1,test_scaffolds
Cc1cc(C(N)=O)c2cc(OC(C)(C)C)ccc2n1,test_scaffolds
Cc1cc(C(N)=O)c2cc(OC(F)(F)F)ccc2n1,test_scaffolds
Cc1cc(C(N)=O)c2c(Cl)c(Cl)cc(Cl)c2n1,test_scaffolds
COc1ccc(C(N)=O)c2c(Cl)cc(C)nc12,test_scaffolds
COc1ccc2nc(C)cc(Cl)c2c1C(N)=O,test_scaffolds
Cc1cc(Cl)c2cc(Cl)cc(C(N)=O)c2n1,test_scaffolds
COc1cc(C)nc2c(C(N)=O)cc(Cl)cc12,test_scaffolds
COC(=O)c1cc(C)c2cc(F)c(F)c(F)c2n1,test_scaffolds
COC(=O)c1cc(C)c2cc(NC(C)=O)ccc2n1,test_scaffolds
COC(=O)c1cc(C)c2c(OC)ccc(OC)c2n1,test_scaffolds
COC(=O)c1cc(C)c2cc(OC)cc(OC)c2n1,test_scaffolds
COC(=O)c1cc(C)c2cc(OC)c(OC)cc2n1,test_scaffolds
COC(=O)c1cc(C)nc2c(F)c(F)c(F)cc12,test_scaffolds
COC(=O)c1cc(C)nc2ccc(NC(C)=O)cc12,test_scaffolds
COC(=O)c1cc(C)nc2c(OC(C)C)cccc12,test_scaffolds
COC(=O)c1cc(C)nc2c(OC)ccc(OC)c12,test_scaffolds
COC(=O)c1cc(C)nc2c(OC)cc(OC)cc12,test_scaffolds
COC(=O)c1cc(C)nc2cc(OC)c(OC)cc12,test_scaffolds
COC(=O)c1cc(C)nc2c(OC)ccc(Cl)c12,test_scaffolds
COC(=O)c1cc(C)nc2c(C(F)(F)F)cccc12,test_scaffolds
COC(=O)c1cc(C)nc2cc(C(F)(F)F)ccc12,test_scaffolds
COC(=O)c1cc(C)nc2cccc(C(F)(F)F)c12,test_scaffolds
COC(=O)c1cc(C)nc2ccc(C(F)(F)F)cc12,test_scaffolds
COC(=O)c1cc(C)nc2ccc(OC(F)(F)F)cc12,test_scaffolds
COC(=O)c1ccc(OC)c2nc(C)cc(Cl)c12,test_scaffolds
COC(=O)c1c(OC)ccc2nc(C)cc(Cl)c12,test_scaffolds
COC(=O)c1cc(F)cc2c(Cl)cc(C)nc12,test_scaffolds
COC(=O)c1ccc(OC)c2nc(C)cc(OC)c12,test_scaffolds
COC(=O)c1c(OC)ccc2nc(C)cc(OC)c12,test_scaffolds
COC(=O)c1cc(Cl)cc2c(OC)cc(C)nc12,test_scaffolds
COC(=O)Cc1ccc(OC)c2nc(C)cc(C)c12,test_scaffolds
COC(=O)Cc1c(OC)ccc2nc(C)cc(C)c12,test_scaffolds
COC(=O)Cc1cc(C)c2c(F)ccc(F)c2n1,test_scaffolds
COC(=O)Cc1cc(C)c2cc(F)cc(F)c2n1,test_scaffolds
CCOc1cccc2c(C)cc(CC(=O)OC)nc12,test_scaffolds
COC(=O)Cc1cc(C)c2cc(F)c(F)c(F)c2n1,test_scaffolds
COC(=O)Cc1cc(C)c2cc(NC(C)=O)ccc2n1,test_scaffolds
COC(=O)Cc1cc(C)c2c(OC)ccc(OC)c2n1,test_scaffolds
COC(=O)Cc1cc(C)c2cc(OC)cc(OC)c2n1,test_scaffolds
COC(=O)Cc1cc(C)c2cc(OC)c(OC)cc2n1,test_scaffolds
COC(=O)Cc1cc(C)nc2c(F)ccc(F)c12,test_scaffolds
COC(=O)Cc1cc(C)nc2c(F)cc(F)cc12,test_scaffolds
CCOc1cccc2c(CC(=O)OC)cc(C)nc12,test_scaffolds
CCOc1ccc2nc(C)cc(CC(=O)OC)c2c1,test_scaffolds
COC(=O)Cc1cc(C)nc2c(F)c(F)c(F)cc12,test_scaffolds
COC(=O)Cc1cc(C)nc2ccc(NC(C)=O)cc12,test_scaffolds
COC(=O)Cc1cc(C)nc2c(OC(C)C)cccc12,test_scaffolds
COC(=O)Cc1cc(C)nc2c(OC)ccc(OC)c12,test_scaffolds
COC(=O)Cc1cc(C)nc2c(OC)cc(OC)cc12,test_scaffolds
COC(=O)Cc1cc(C)nc2cc(OC)c(OC)cc12,test_scaffolds
COC(=O)Cc1cc(C)nc2c(OC)ccc(Cl)c12,test_scaffolds
COC(=O)Cc1cc(C)nc2c(C(F)(F)F)cccc12,test_scaffolds
COC(=O)Cc1cc(C)nc2cccc(C(F)(F)F)c12,test_scaffolds
COC(=O)Cc1ccc(OC)c2nc(C)cc(Cl)c12,test_scaffolds
COC(=O)Cc1c(OC)ccc2nc(C)cc(Cl)c12,test_scaffolds
COC(=O)Cc1cc(F)c2nc(C)cc(Cl)c2c1,test_scaffolds
COC(=O)Cc1cc(F)cc2c(Cl)cc(C)nc12,test_scaffolds
COC(=O)Cc1ccc(OC)c2nc(C)cc(OC)c12,test_scaffolds
COC(=O)Cc1c(OC)ccc2nc(C)cc(OC)c12,test_scaffolds
COC(=O)Cc1cc(F)c2nc(C)cc(OC)c2c1,test_scaffolds
COC(=O)Cc1cc(F)cc2c(OC)cc(C)nc12,test_scaffolds
COC(=O)Cc1cc(Cl)cc2c(OC)cc(C)nc12,test_scaffolds
Cc1cc(CC(N)=O)nc2c(F)c(F)c(F)cc12,test_scaffolds
CC(=O)Nc1ccc2nc(CC(N)=O)cc(C)c2c1,test_scaffolds
Cc1cc(CC(N)=O)nc2c(OC(C)C)cccc12,test_scaffolds
COc1ccc(OC)c2c(C)cc(CC(N)=O)nc12,test_scaffolds
COc1cc(OC)c2nc(CC(N)=O)cc(C)c2c1,test_scaffolds
COc1cc2nc(CC(N)=O)cc(C)c2cc1OC,test_scaffolds
COc1ccc(Cl)c2c(C)cc(CC(N)=O)nc12,test_scaffolds
Cc1cc(CC(N)=O)nc2c(C(F)(F)F)cccc12,test_scaffolds
Cc1cc(CC(N)=O)nc2cc(C(F)(F)F)ccc12,test_scaffolds
Cc1cc(CC(N)=O)nc2cccc(C(F)(F)F)c12,test_scaffolds
Cc1cc(CC(N)=O)nc2ccc(C(F)(F)F)cc12,test_scaffolds
Cc1cc(CC(N)=O)nc2c(Cl)cc(Cl)cc12,test_scaffolds
Cc1cc(CC(N)=O)nc2c(Cl)ccc(Cl)c12,test_scaffolds
Cc1cc(CC(N)=O)nc2cc(Cl)cc(Cl)c12,test_scaffolds
Cc1cc(CC(N)=O)nc2c(Cl)c(Cl)ccc12,test_scaffolds
CCCCOc1ccc2nc(CC(N)=O)cc(C)c2c1,test_scaffolds
Cc1cc(CC(N)=O)nc2ccc(OCC(C)C)cc12,test_scaffolds
Cc1cc(CC(N)=O)nc2ccc(OC(C)(C)C)cc12,test_scaffolds
Cc1cc(CC(N)=O)nc2ccc(OC(F)(F)F)cc12,test_scaffolds
Cc1cc(CC(N)=O)c2cc(F)c(F)c(F)c2n1,test_scaffolds
Cc1cc(CC(N)=O)c2cccc(C(C)(C)C)c2n1,test_scaffolds
Cc1cc(CC(N)=O)c2cc(C(C)(C)C)ccc2n1,test_scaffolds
CCCCc1ccc2nc(C)cc(CC(N)=O)c2c1,test_scaffolds
CC(=O)Nc1ccc2nc(C)cc(CC(N)=O)c2c1,test_scaffolds
Cc1cc(CC(N)=O)c2cccc(OC(C)C)c2n1,test_scaffolds
COc1ccc(OC)c2c(CC(N)=O)cc(C)nc12,test_scaffolds
COc1cc(OC)c2nc(C)cc(CC(N)=O)c2c1,test_scaffolds
COc1cc2nc(C)cc(CC(N)=O)c2cc1OC,test_scaffolds
COc1ccc(Cl)c2c(CC(N)=O)cc(C)nc12,test_scaffolds
Cc1cc(CC(N)=O)c2cccc(C(F)(F)F)c2n1,test_scaffolds
Cc1cc(CC(N)=O)c2ccc(C(F)(F)F)cc2n1,test_scaffolds
Cc1cc(CC(N)=O)c2c(C(F)(F)F)cccc2n1,test_scaffolds
Cc1cc(CC(N)=O)c2cc(C(F)(F)F)ccc2n1,test_scaffolds
Cc1cc(CC(N)=O)c2cc(Cl)cc(Cl)c2n1,test_scaffolds
Cc1cc(CC(N)=O)c2c(Cl)ccc(Cl)c2n1,test_scaffolds
Cc1cc(CC(N)=O)c2c(Cl)cc(Cl)cc2n1,test_scaffolds
Cc1cc(CC(N)=O)c2ccc(Cl)c(Cl)c2n1,test_scaffolds
CCCCOc1ccc2nc(C)cc(CC(N)=O)c2c1,test_scaffolds
Cc1cc(CC(N)=O)c2cc(OCC(C)C)ccc2n1,test_scaffolds
Cc1cc(CC(N)=O)c2cc(OC(C)(C)C)ccc2n1,test_scaffolds
Cc1cc(CC(N)=O)c2cc(OC(F)(F)F)ccc2n1,test_scaffolds
Cc1cc(CC(N)=O)c2c(Cl)c(Cl)cc(Cl)c2n1,test_scaffolds
COc1ccc(CC(N)=O)c2c(Cl)cc(C)nc12,test_scaffolds
COc1ccc2nc(C)cc(Cl)c2c1CC(N)=O,test_scaffolds
Cc1cc(Cl)c2cc(CC(N)=O)cc(F)c2n1,test_scaffolds
Cc1cc(Cl)c2cc(F)cc(CC(N)=O)c2n1,test_scaffolds
Cc1cc(Cl)c2cc(Cl)cc(CC(N)=O)c2n1,test_scaffolds
COc1ccc(CC(N)=O)c2c(OC)cc(C)nc12,test_scaffolds
COc1cc(C)nc2c(CC(N)=O)cc(Cl)cc12,test_scaffolds
COc1ccc(Cl)c2c(C)cc(C(C)O)nc12,test_scaffolds
Cc1cc(C(C)O)nc2c(C(F)(F)F)cccc12,test_scaffolds
Cc1cc(C(C)O)nc2cccc(C(F)(F)F)c12,test_scaffolds
COc1ccc(Cl)c2c(C(C)O)cc(C)nc12,test_scaffolds
Cc1cc(C(C)O)c2cccc(C(F)(F)F)c2n1,test_scaffolds
Cc1cc(C(C)O)c2ccc(C(F)(F)F)cc2n1,test_scaffolds
Cc1cc(C(C)O)c2c(C(F)(F)F)cccc2n1,test_scaffolds
Cc1cc(C(C)O)c2cc(C(F)(F)F)ccc2n1,test_scaffolds
Cc1cc(C(C)O)c2cc(Cl)cc(Cl)c2n1,test_scaffolds
Cc1cc(C(C)O)c2c(Cl)ccc(Cl)c2n1,test_scaffolds
Cc1cc(C(C)O)c2c(Cl)cc(Cl)cc2n1,test_scaffolds
Cc1cc(C(C)O)c2ccc(Cl)c(Cl)c2n1,test_scaffolds
Cc1cc(C(C)O)c2cc(OCC(C)C)ccc2n1,test_scaffolds
Cc1cc(C(C)O)c2cc(OC(C)(C)C)ccc2n1,test_scaffolds
Cc1cc(C(C)O)c2cc(OC(F)(F)F)ccc2n1,test_scaffolds
COc1ccc(C(C)O)c2c(Cl)cc(C)nc12,test_scaffolds
COc1ccc2nc(C)cc(Cl)c2c1C(C)O,test_scaffolds
Cc1cc(Cl)c2cc(Cl)cc(C(C)O)c2n1,test_scaffolds
COc1cc(C)nc2c(C(C)O)cc(Cl)cc12,test_scaffolds
CC(=O)c1cc(C)nc2c(C(F)(F)F)cccc12,test_scaffolds
CC(=O)c1cc(C)nc2cc(C(F)(F)F)ccc12,test_scaffolds
CC(=O)c1cc(C)nc2cccc(C(F)(F)F)c12,test_scaffolds
CC(=O)c1cc(C)nc2ccc(C(F)(F)F)cc12,test_scaffolds
CC(=O)c1cc(C)nc2ccc(OC(F)(F)F)cc12,test_scaffolds
Cc1cc(CO)nc2ccc(OC(F)(F)F)cc12,test_scaffolds
Cc1cc(CO)c2cc(OC(F)(F)F)ccc2n1,test_scaffolds
COC(=O)CCc1nccc2cc3c(cc12)OCO3,test_scaffolds
COC(=O)CCc1ccc(OC)c2nc(C)cc(C)c12,test_scaffolds
COC(=O)CCc1c(OC)ccc2nc(C)cc(C)c12,test_scaffolds
COC(=O)CCc1cc(F)c2nc(C)cc(C)c2c1,test_scaffolds
COC(=O)CCc1cc(F)cc2c(C)cc(C)nc12,test_scaffolds
COC(=O)CCc1ccc(OC)c2nccc(C)c12,test_scaffolds
COC(=O)CCc1c(OC)ccc2nccc(C)c12,test_scaffolds
COC(=O)CCc1cc(Cl)cc2c(C)ccnc12,test_scaffolds
COC(=O)CCc1cc(C)c2cccc(OC)c2n1,test_scaffolds
COC(=O)CCc1cc(C)c2ccc(OC)cc2n1,test_scaffolds
COC(=O)CCc1cc(C)c2c(OC)cccc2n1,test_scaffolds
COC(=O)CCc1cc(C)c2cc(OC)ccc2n1,test_scaffolds
COC(=O)CCc1cc(C)c2c(F)ccc(F)c2n1,test_scaffolds
COC(=O)CCc1cc(C)c2cc(F)cc(F)c2n1,test_scaffolds
CCOc1cccc2c(C)cc(CCC(=O)OC)nc12,test_scaffolds
CCOc1ccc2nc(CCC(=O)OC)cc(C)c2c1,test_scaffolds
COC(=O)CCc1cc(C)c2cc(F)c(F)c(F)c2n1,test_scaffolds
COC(=O)CCc1cc(C)c2cc(NC(C)=O)ccc2n1,test_scaffolds
COC(=O)CCc1cc(C)c2c(OC)ccc(OC)c2n1,test_scaffolds
COC(=O)CCc1cc(C)c2cc(OC)cc(OC)c2n1,test_scaffolds
COC(=O)CCc1cc(C)c2cc(OC)c(OC)cc2n1,test_scaffolds
COC(=O)CCc1cc(C)nc2c(OC)cccc12,test_scaffolds
COC(=O)CCc1cc(C)nc2cc(OC)ccc12,test_scaffolds
COC(=O)CCc1cc(C)nc2cccc(OC)c12,test_scaffolds
COC(=O)CCc1cc(C)nc2ccc(OC)cc12,test_scaffolds
COC(=O)CCc1cc(C)nc2c(Cl)cccc12,test_scaffolds
COC(=O)CCc1cc(C)nc2c(F)ccc(F)c12,test_scaffolds
COC(=O)CCc1cc(C)nc2c(F)cc(F)cc12,test_scaffolds
CCOc1cccc2c(CCC(=O)OC)cc(C)nc12,test_scaffolds
CCOc1ccc2nc(C)cc(CCC(=O)OC)c2c1,test_scaffolds
COC(=O)CCc1cc(C)nc2c(F)c(F)c(F)cc12,test_scaffolds
COC(=O)CCc1cc(C)nc2ccc(NC(C)=O)cc12,test_scaffolds
COC(=O)CCc1cc(C)nc2c(OC)ccc(OC)c12,test_scaffolds
COC(=O)CCc1cc(C)nc2c(OC)cc(OC)cc12,test_scaffolds
COC(=O)CCc1cc(C)nc2cc(OC)c(OC)cc12,test_scaffolds
COC(=O)CCc1cc(C)nc2c(OC)ccc(Cl)c12,test_scaffolds
COc1ccc(CCC(N)=O)c2c(C)cc(C)nc12,test_scaffolds
COc1ccc2nc(C)cc(C)c2c1CCC(N)=O,test_scaffolds
Cc1cc(C)c2cc(Cl)cc(CCC(N)=O)c2n1,test_scaffolds
Cc1cc(CCC(N)=O)nc2c(F)ccc(F)c12,test_scaffolds
Cc1cc(CCC(N)=O)nc2c(F)cc(F)cc12,test_scaffolds
Cc1cc(CCC(N)=O)nc2c(C(C)C)cccc12,test_scaffolds
CCOc1cccc2c(C)cc(CCC(N)=O)nc12,test_scaffolds
CCOc1ccc2nc(CCC(N)=O)cc(C)c2c1,test_scaffolds
Cc1cc(CCC(N)=O)nc2c(C)cc(Cl)cc12,test_scaffolds
Cc1cc(CCC(N)=O)nc2c(C)c(Cl)ccc12,test_scaffolds
Cc1ccc(Cl)c2c(C)cc(CCC(N)=O)nc12,test_scaffolds
Cc1cc(CCC(N)=O)nc2c(F)c(F)c(F)cc12,test_scaffolds
CC(=O)Nc1ccc2nc(CCC(N)=O)cc(C)c2c1,test_scaffolds
Cc1cc(CCC(N)=O)nc2c(OC(C)C)cccc12,test_scaffolds
COc1ccc(OC)c2c(C)cc(CCC(N)=O)nc12,test_scaffolds
COc1cc(OC)c2nc(CCC(N)=O)cc(C)c2c1,test_scaffolds
COc1cc2nc(CCC(N)=O)cc(C)c2cc1OC,test_scaffolds
COc1ccc(Cl)c2c(C)cc(CCC(N)=O)nc12,test_scaffolds
Cc1cc(CCC(N)=O)nc2c(C(F)(F)F)cccc12,test_scaffolds
Cc1cc(CCC(N)=O)nc2cc(C(F)(F)F)ccc12,test_scaffolds
Cc1cc(CCC(N)=O)nc2cccc(C(F)(F)F)c12,test_scaffolds
Cc1cc(CCC(N)=O)nc2ccc(C(F)(F)F)cc12,test_scaffolds
Cc1cc(CCC(N)=O)nc2ccc(OCC(C)C)cc12,test_scaffolds
Cc1cc(CCC(N)=O)nc2ccc(OC(C)(C)C)cc12,test_scaffolds
Cc1cc(CCC(N)=O)nc2ccc(OC(F)(F)F)cc12,test_scaffolds
Cc1cc(CCC(N)=O)c2cc(F)c(F)c(F)c2n1,test_scaffolds
CC(=O)Nc1ccc2nc(C)cc(CCC(N)=O)c2c1,test_scaffolds
Cc1cc(CCC(N)=O)c2cccc(OC(C)C)c2n1,test_scaffolds
COc1ccc(OC)c2c(CCC(N)=O)cc(C)nc12,test_scaffolds
COc1cc(OC)c2nc(C)cc(CCC(N)=O)c2c1,test_scaffolds
COc1cc2nc(C)cc(CCC(N)=O)c2cc1OC,test_scaffolds
COc1ccc(Cl)c2c(CCC(N)=O)cc(C)nc12,test_scaffolds
Cc1cc(CCC(N)=O)c2cccc(C(F)(F)F)c2n1,test_scaffolds
Cc1cc(CCC(N)=O)c2ccc(C(F)(F)F)cc2n1,test_scaffolds
Cc1cc(CCC(N)=O)c2c(C(F)(F)F)cccc2n1,test_scaffolds
Cc1cc(CCC(N)=O)c2cc(C(F)(F)F)ccc2n1,test_scaffolds
Cc1cc(CCC(N)=O)c2cc(Cl)cc(Cl)c2n1,test_scaffolds
Cc1cc(CCC(N)=O)c2c(Cl)ccc(Cl)c2n1,test_scaffolds
Cc1cc(CCC(N)=O)c2c(Cl)cc(Cl)cc2n1,test_scaffolds
Cc1cc(CCC(N)=O)c2ccc(Cl)c(Cl)c2n1,test_scaffolds
Cc1cc(CCC(N)=O)c2cc(OCC(C)C)ccc2n1,test_scaffolds
Cc1cc(CCC(N)=O)c2cc(OC(C)(C)C)ccc2n1,test_scaffolds
Cc1cc(CCC(N)=O)c2cc(OC(F)(F)F)ccc2n1,test_scaffolds
COc1ccc(CCC(N)=O)c2c(Cl)cc(C)nc12,test_scaffolds
COc1ccc2nc(C)cc(Cl)c2c1CCC(N)=O,test_scaffolds
Cc1cc(Cl)c2cc(CCC(N)=O)cc(C)c2n1,test_scaffolds
Cc1cc(Cl)c2cc(CCC(N)=O)cc(F)c2n1,test_scaffolds
Cc1cc(CCC(N)=O)c2nc(C)cc(Cl)c2c1,test_scaffolds
Cc1cc(Cl)c2cc(F)cc(CCC(N)=O)c2n1,test_scaffolds
Cc1cc(Cl)c2cc(Cl)cc(CCC(N)=O)c2n1,test_scaffolds
COC(=O)CCc1cc(F)cc2c(OC)cc(C)nc12,test_scaffolds
COC(=O)CCc1cc(Cl)cc2c(OC)cc(C)nc12,test_scaffolds
Cc1cc(CCC(N)=O)c2cccc(C(C)C)c2n1,test_scaffolds
CCOc1ccc2nc(C)cc(CCC(N)=O)c2c1,test_scaffolds
COc1cc(C)nc2c(CCC(N)=O)cc(F)cc12,test_scaffolds
COc1cc(C)nc2c(CCC(N)=O)cc(Cl)cc12,test_scaffolds
COC(=O)CCc1ccc(OC)c2nc(C)ccc12,test_scaffolds
COC(=O)CCc1c(OC)ccc2nc(C)ccc12,test_scaffolds
COC(=O)CCc1cc(F)c2nc(C)cc(OC)c2c1,test_scaffolds
CCOc1cccc2c(CCC(N)=O)cc(C)nc12,test_scaffolds
Cc1cc(CCC(N)=O)c2cc(Cl)cc(C)c2n1,test_scaffolds
Cc1cc(CCC(N)=O)c2ccc(Cl)c(C)c2n1,test_scaffolds
Cc1cc(CCC(N)=O)c2c(Cl)ccc(C)c2n1,test_scaffolds
COc1cc(C)nc2c(F)cc(CCC(N)=O)cc12,test_scaffolds
COC(=O)C(C)Oc1ccc(Cl)c2ccc(C)nc12,test_scaffolds
COC(=O)C(C)Oc1ccc(Br)c2ccc(C)nc12,test_scaffolds
COC(=O)C(C)Oc1ccc2nc(C)ccc2c1Br,test_scaffolds
COC(=O)C(C)Oc1cccc2c(C)cc(C)nc12,test_scaffolds
COC(=O)C(C)Oc1ccc2c(C)cc(C)nc2c1,test_scaffolds
COC(=O)C(C)Oc1ccc2nc(C)cc(C)c2c1,test_scaffolds
COC(=O)C(C)Oc1ccc(Br)c2cccnc12,test_scaffolds
COC(=O)C(C)Oc1ccc2ncccc2c1Br,test_scaffolds
CCOC(=O)C(C)(C)Oc1cccc2ccc(C)nc12,test_scaffolds
CCOC(=O)C(C)(C)Oc1ccc2ccc(C)nc2c1,test_scaffolds
CCOC(=O)C(C)(C)Oc1ccc2nc(C)ccc2c1,test_scaffolds
CCOC(=O)C(C)(C)Oc1cccc2cccnc12,test_scaffolds
CCOC(=O)C(C)(C)Oc1ccc2cccnc2c1,test_scaffolds
CCOC(=O)C(C)(C)Oc1ccc2ncccc2c1,test_scaffolds
Cc1ccc2c(Cl)ccc(OC(C)C(N)=O)c2n1,test_scaffolds
Cc1ccc2c(Br)ccc(OC(C)C(N)=O)c2n1,test_scaffolds
Cc1ccc2c(Br)c(OC(C)C(N)=O)ccc2n1,test_scaffolds
Cc1cc(C)c2c(Cl)ccc(OC(C)C(N)=O)c2n1,test_scaffolds
Cc1cc(C)c2c(Br)ccc(OC(C)C(N)=O)c2n1,test_scaffolds
Cc1cc(C)c2c(Br)c(OC(C)C(N)=O)ccc2n1,test_scaffolds
Cc1ccnc2c(OC(C)C(N)=O)ccc(Cl)c12,test_scaffolds
Cc1ccnc2c(OC(C)C(N)=O)ccc(Br)c12,test_scaffolds
Cc1ccnc2ccc(OC(C)C(N)=O)c(Br)c12,test_scaffolds
CC(Oc1ccc(Br)c2cccnc12)C(N)=O,test_scaffolds
CC(Oc1ccc2ncccc2c1Br)C(N)=O,test_scaffolds
Cc1ccc2c(Cl)ccc(OCC(N)=O)c2n1,test_scaffolds
Cc1ccc2c(Br)ccc(OCC(N)=O)c2n1,test_scaffolds
Cc1ccc2c(Br)c(OCC(N)=O)ccc2n1,test_scaffolds
Cc1cc(C)c2c(Cl)ccc(OCC(N)=O)c2n1,test_scaffolds
Cc1cc(C)c2c(Br)ccc(OCC(N)=O)c2n1,test_scaffolds
Cc1cc(C)c2c(Br)c(OCC(N)=O)ccc2n1,test_scaffolds
Cc1ccnc2c(OCC(N)=O)ccc(Cl)c12,test_scaffolds
Cc1ccnc2c(OCC(N)=O)ccc(Br)c12,test_scaffolds
Cc1ccnc2ccc(OCC(N)=O)c(Br)c12,test_scaffolds
NC(=O)COc1ccc(Br)c2cccnc12,test_scaffolds
NC(=O)COc1ccc2ncccc2c1Br,test_scaffolds
COC(=O)COc1ccc(Cl)c2ccc(C)nc12,test_scaffolds
COC(=O)COc1ccc(Br)c2ccc(C)nc12,test_scaffolds
COC(=O)COc1ccc2nc(C)ccc2c1Br,test_scaffolds
COC(=O)COc1ccc(Cl)c2c(C)ccnc12,test_scaffolds
COC(=O)COc1ccc(Br)c2c(C)ccnc12,test_scaffolds
COC(=O)COc1ccc2nccc(C)c2c1Br,test_scaffolds
COC(=O)COc1ccc(Br)c2cccnc12,test_scaffolds
COC(=O)COc1ccc2ncccc2c1Br,test_scaffolds
Cc1ccc2c(Cl)ccc(OCCCC(N)=O)c2n1,test_scaffolds
Cc1ccc2c(Br)ccc(OCCCC(N)=O)c2n1,test_scaffolds
Cc1ccc2c(Br)c(OCCCC(N)=O)ccc2n1,test_scaffolds
Cc1cc(C)c2cccc(OCCCC(N)=O)c2n1,test_scaffolds
Cc1cc(C)c2cc(OCCCC(N)=O)ccc2n1,test_scaffolds
Cc1cc(C)c2c(Cl)ccc(OCCCC(N)=O)c2n1,test_scaffolds
Cc1cc(C)c2c(Br)ccc(OCCCC(N)=O)c2n1,test_scaffolds
Cc1cc(C)c2c(Br)c(OCCCC(N)=O)ccc2n1,test_scaffolds
Cc1ccnc2c(OCCCC(N)=O)ccc(Cl)c12,test_scaffolds
Cc1ccnc2c(OCCCC(N)=O)ccc(Br)c12,test_scaffolds
Cc1ccnc2ccc(OCCCC(N)=O)c(Br)c12,test_scaffolds
NC(=O)CCCOc1ccc(Cl)c2cccnc12,test_scaffolds
NC(=O)CCCOc1ccc(Br)c2cccnc12,test_scaffolds
NC(=O)CCCOc1ccc2ncccc2c1Br,test_scaffolds
COC(=O)CCCOc1ccc2ccc(C)nc2c1,test_scaffolds
COC(=O)CCCOc1ccc2nc(C)ccc2c1,test_scaffolds
COC(=O)CCCOc1ccc(Cl)c2ccc(C)nc12,test_scaffolds
COC(=O)CCCOc1ccc(Br)c2ccc(C)nc12,test_scaffolds
COC(=O)CCCOc1ccc2nc(C)ccc2c1Br,test_scaffolds
COC(=O)CCCOc1cccc2c(C)cc(C)nc12,test_scaffolds
COC(=O)CCCOc1ccc2nc(C)cc(C)c2c1,test_scaffolds
COC(=O)CCCOc1cccc2c(C)ccnc12,test_scaffolds
COC(=O)CCCOc1ccc2c(C)ccnc2c1,test_scaffolds
COC(=O)CCCOc1ccc2nccc(C)c2c1,test_scaffolds
COC(=O)CCCOc1ccc(Cl)c2c(C)ccnc12,test_scaffolds
COC(=O)CCCOc1ccc(Br)c2c(C)ccnc12,test_scaffolds
COC(=O)CCCOc1ccc2nccc(C)c2c1Br,test_scaffolds
COC(=O)CCCOc1ccc(Br)c2cccnc12,test_scaffolds
COC(=O)CCCOc1ccc2ncccc2c1Br,test_scaffolds
Cc1ccc2cc(Cl)cc(Br)c2n1,test_scaffolds
Cc1cc(C)c2cc(F)cc(Br)c2n1,test_scaffolds
COc1ccc(Br)c2c(C)ccnc12,test_scaffolds
COc1ccc2nccc(C)c2c1Br,test_scaffolds
COc1cccc2nc(C)cc(Br)c12,test_scaffolds
Cc1cc(Br)c2cc(F)c(F)c(F)c2n1,test_scaffolds
CC(=O)Nc1ccc2nc(C)cc(Br)c2c1,test_scaffolds
COC(=O)c1cccc2c(Br)cc(C)nc12,test_scaffolds
COc1ccc(OC)c2c(Br)cc(C)nc12,test_scaffolds
COc1cc(OC)c2nc(C)cc(Br)c2c1,test_scaffolds
COc1cc2nc(C)cc(Br)c2cc1OC,test_scaffolds
COC(=O)Cc1ccc2nc(C)cc(Br)c2c1,test_scaffolds
Cc1cc(Br)c2cc(F)cc(Br)c2n1,test_scaffolds
Cc1cc(Cl)c2cc(F)cc(Br)c2n1,test_scaffolds
COc1cc(C)nc2ccc(Br)cc12,test_scaffolds
COc1cc(C)nc2c(Br)cccc12,test_scaffolds
COc1cc(C)nc2cc(Br)ccc12,test_scaffolds
COc1cc(C)nc2c(O)ccc(Br)c12,test_scaffolds
COc1ccc(Br)c2c(OC)cc(C)nc12,test_scaffolds
COc1cc(C)nc2ccc(O)c(Br)c12,test_scaffolds
COc1ccc2nc(C)cc(OC)c2c1Br,test_scaffolds
COC(=O)CC(Cc1cnc2ccccc2c1)C(=O)OC,test_scaffolds
COC(=O)CC(Cc1ccc2ncccc2c1)C(=O)OC,test_scaffolds
COC(=O)CC(Cc1cccc2cccnc12)C(=O)OC,test_scaffolds
CN(CCc1ccncc1)c1ccc2ccncc2c1,test_scaffolds
NC(=O)C1CCN(c2ccc3cnccc3c2)CC1,test_scaffolds
COC(=O)C1CCCN1c1cccc2ccncc12,test_scaffolds
O=C(Nc1ccccc1)C1CNCc2ccccc21,test_scaffolds
Cc1ccccc1NC(=O)C1CNCc2ccccc21,test_scaffolds
Cc1cccc(NC(=O)C2CNCc3ccccc32)c1,test_scaffolds
Cc1ccc(NC(=O)C2CNCc3ccccc32)cc1,test_scaffolds
COC(=O)CC(Cc1ccc2ccccc2n1)C(=O)OC,test_scaffolds
CN(C(=O)C1CNCc2ccccc21)c1ccccc1,test_scaffolds
O=C(Nc1cccc(O)c1)C1CNCc2ccccc21,test_scaffolds
Cc1cc(C)cc(NC(=O)C2CNCc3ccccc32)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)C1CNCc2ccccc21,test_scaffolds
Cc1cccc(NC(=O)C2CNCc3ccccc32)c1C,test_scaffolds
COc1ccccc1NC(=O)C1CNCc2ccccc21,test_scaffolds
COc1cccc(NC(=O)C2CNCc3ccccc32)c1,test_scaffolds
COc1ccc(NC(=O)C2CNCc3ccccc32)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)C2CNCc3ccccc32)c(C)c1,test_scaffolds
NC(=O)c1ccccc1NC(=O)C1CNCc2ccccc21,test_scaffolds
CN(C)c1cccc(NC(=O)C2CNCc3ccccc32)c1,test_scaffolds
CCOc1ccccc1NC(=O)C1CNCc2ccccc21,test_scaffolds
Cc1ccc2c(c1)CNCC2C(=O)Nc1ccccc1,test_scaffolds
Cc1ccc2c(c1)CNCC2C(=O)Nc1ccccc1C,test_scaffolds
Cc1cccc(NC(=O)C2CNCc3cc(C)ccc32)c1,test_scaffolds
Cc1ccc(NC(=O)C2CNCc3cc(C)ccc32)cc1,test_scaffolds
Cc1ccc2c(c1)CNCC2C(=O)N(C)c1ccccc1,test_scaffolds
Cc1cc(C)cc(NC(=O)C2CNCc3cc(C)ccc32)c1,test_scaffolds
Cc1ccc2c(c1)CNCC2C(=O)Nc1c(C)cccc1C,test_scaffolds
Cc1ccc2c(c1)CNCC2C(=O)Nc1cccc(C)c1C,test_scaffolds
COc1ccccc1NC(=O)C1CNCc2cc(C)ccc21,test_scaffolds
COc1cccc(NC(=O)C2CNCc3cc(C)ccc32)c1,test_scaffolds
COc1ccc(NC(=O)C2CNCc3cc(C)ccc32)cc1,test_scaffolds
Cc1cccc2c1C(C(=O)Nc1ccccc1)CNC2,test_scaffolds
Cc1ccccc1NC(=O)C1CNCc2cccc(C)c21,test_scaffolds
Cc1cccc(NC(=O)C2CNCc3cccc(C)c32)c1,test_scaffolds
Cc1ccc(NC(=O)C2CNCc3cccc(C)c32)cc1,test_scaffolds
Cc1cccc2c1C(C(=O)N(C)c1ccccc1)CNC2,test_scaffolds
Cc1cccc2c1C(C(=O)Nc1cccc(O)c1)CNC2,test_scaffolds
Cc1cc(C)cc(NC(=O)C2CNCc3cccc(C)c32)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)C1CNCc2cccc(C)c21,test_scaffolds
Cc1cccc(NC(=O)C2CNCc3cccc(C)c32)c1C,test_scaffolds
COc1ccccc1NC(=O)C1CNCc2cccc(C)c21,test_scaffolds
COc1cccc(NC(=O)C2CNCc3cccc(C)c32)c1,test_scaffolds
COc1ccc(NC(=O)C2CNCc3cccc(C)c32)cc1,test_scaffolds
Cc1ccc2c(c1)C(C(=O)Nc1ccccc1)CNC2,test_scaffolds
Cc1ccc2c(c1)C(C(=O)Nc1ccccc1C)CNC2,test_scaffolds
Cc1cccc(NC(=O)C2CNCc3ccc(C)cc32)c1,test_scaffolds
Cc1ccc(NC(=O)C2CNCc3ccc(C)cc32)cc1,test_scaffolds
Cc1ccc2c(c1)C(C(=O)N(C)c1ccccc1)CNC2,test_scaffolds
Cc1ccc2c(c1)C(C(=O)Nc1cccc(O)c1)CNC2,test_scaffolds
Cc1cc(C)cc(NC(=O)C2CNCc3ccc(C)cc32)c1,test_scaffolds
Cc1ccc2c(c1)C(C(=O)Nc1c(C)cccc1C)CNC2,test_scaffolds
Cc1ccc2c(c1)C(C(=O)Nc1cccc(C)c1C)CNC2,test_scaffolds
COc1ccccc1NC(=O)C1CNCc2ccc(C)cc21,test_scaffolds
COc1cccc(NC(=O)C2CNCc3ccc(C)cc32)c1,test_scaffolds
COc1ccc(NC(=O)C2CNCc3ccc(C)cc32)cc1,test_scaffolds
Cc1cccc2c1CNCC2C(=O)Nc1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)C1CNCc2c(C)cccc21,test_scaffolds
Cc1cccc(NC(=O)C2CNCc3c(C)cccc32)c1,test_scaffolds
Cc1ccc(NC(=O)C2CNCc3c(C)cccc32)cc1,test_scaffolds
Cc1cccc2c1CNCC2C(=O)N(C)c1ccccc1,test_scaffolds
Cc1cccc2c1CNCC2C(=O)Nc1cccc(O)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)C2CNCc3c(C)cccc32)c1,test_scaffolds
Cc1cccc2c1CNCC2C(=O)Nc1c(C)cccc1C,test_scaffolds
Cc1cccc(NC(=O)C2CNCc3c(C)cccc32)c1C,test_scaffolds
COc1ccccc1NC(=O)C1CNCc2c(C)cccc21,test_scaffolds
COc1cccc(NC(=O)C2CNCc3c(C)cccc32)c1,test_scaffolds
COc1ccc(NC(=O)C2CNCc3c(C)cccc32)cc1,test_scaffolds
CC1NCc2ccccc2C1C(=O)Nc1ccccc1,test_scaffolds
Cc1ccccc1NC(=O)C1c2ccccc2CNC1C,test_scaffolds
Cc1cccc(NC(=O)C2c3ccccc3CNC2C)c1,test_scaffolds
Cc1ccc(NC(=O)C2c3ccccc3CNC2C)cc1,test_scaffolds
CC1NCc2ccccc2C1C(=O)N(C)c1ccccc1,test_scaffolds
CC1NCc2ccccc2C1C(=O)Nc1cccc(O)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)C2c3ccccc3CNC2C)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)C1c2ccccc2CNC1C,test_scaffolds
Cc1cccc(NC(=O)C2c3ccccc3CNC2C)c1C,test_scaffolds
COc1ccccc1NC(=O)C1c2ccccc2CNC1C,test_scaffolds
COc1cccc(NC(=O)C2c3ccccc3CNC2C)c1,test_scaffolds
COc1ccc(NC(=O)C2c3ccccc3CNC2C)cc1,test_scaffolds
O=C(Nc1ccccc1)C1CNCc2cc(Cl)ccc21,test_scaffolds
O=C(Nc1ccccc1)C1CNCc2cccc(Cl)c21,test_scaffolds
CN1CCc2c(c(-c3ccncc3)nn2CC#N)C1,test_scaffolds
COC(=O)Cn1nc(-c2ccncc2)c2c1CCN(C)C2,test_scaffolds
CCOC(=O)CCn1nc(-c2ccncc2)c2c1CCN(C)C2,test_scaffolds
CN1CCc2c(c(-c3ccncc3)nn2Cc2ccccc2C#N)C1,test_scaffolds
CN1CCc2c(c(-c3ccncc3)nn2Cc2cccc(C#N)c2)C1,test_scaffolds
CN1CCc2c(c(-c3ccncc3)nn2Cc2ccc(C#N)cc2)C1,test_scaffolds
CN1CCc2c(c(-c3ccncc3)nn2CCC#N)C1,test_scaffolds
c1ccc(CCCn2nc(-c3cccnc3)c3c2CCNC3)cc1,test_scaffolds
NC(=O)Cn1nc(-c2ccncc2)c2c1CCNC2,test_scaffolds
COC(=O)Cn1nc(-c2ccncc2)c2c1CCNC2,test_scaffolds
c1ccc(Cn2nc(-c3ccncc3)c3c2CCNC3)cc1,test_scaffolds
CCOC(=O)CCn1nc(-c2ccncc2)c2c1CCNC2,test_scaffolds
CC(c1ccccc1)n1nc(-c2ccncc2)c2c1CCNC2,test_scaffolds
Fc1ccccc1Cn1nc(-c2ccncc2)c2c1CCNC2,test_scaffolds
Fc1ccc(Cn2nc(-c3ccncc3)c3c2CCNC3)cc1,test_scaffolds
N#Cc1ccccc1Cn1nc(-c2ccncc2)c2c1CCNC2,test_scaffolds
N#Cc1cccc(Cn2nc(-c3ccncc3)c3c2CCNC3)c1,test_scaffolds
N#Cc1ccc(Cn2nc(-c3ccncc3)c3c2CCNC3)cc1,test_scaffolds
Clc1cccc(Cn2nc(-c3ccncc3)c3c2CCNC3)c1,test_scaffolds
Clc1ccc(Cn2nc(-c3ccncc3)c3c2CCNC3)cc1,test_scaffolds
Clc1ccccc1Cn1nc(-c2ccncc2)c2c1CCNC2,test_scaffolds
Fc1cc(F)cc(Cn2nc(-c3ccncc3)c3c2CCNC3)c1,test_scaffolds
Fc1ccc(Cn2nc(-c3ccncc3)c3c2CCNC3)cc1F,test_scaffolds
Fc1ccc(Cn2nc(-c3ccncc3)c3c2CCNC3)c(F)c1,test_scaffolds
COc1ccc(Cn2nc(-c3ccncc3)c3c2CCNC3)cc1,test_scaffolds
N#CCCn1nc(-c2ccncc2)c2c1CCNC2,test_scaffolds
CC(C)(C)n1nc(-c2ccncc2)c2c1CCNC2,test_scaffolds
NC(=O)CCn1nc(-c2ccncc2)c2c1CCNC2,test_scaffolds
Cn1cc(-c2nn(CCc3ccccc3)c3c2CNCC3)nn1,test_scaffolds
c1ccc(-n2nc(-c3cccs3)c3c2CCNC3)nc1,test_scaffolds
c1ccc(-n2nc(Cn3cnc4ccccc43)c3c2CCNC3)cc1,test_scaffolds
CCOC(=O)Cn1ccn2ncc(C(=O)OCC)c12,test_scaffolds
CCOC(=O)c1cnn2ccn(CC(O)CO)c12,test_scaffolds
CCOC(=O)c1cnn2ccn(CC(F)(F)F)c12,test_scaffolds
Cc1ccc2c(c1)CNCC2C(=O)Nc1cccc(O)c1,test_scaffolds
CCOC(=O)c1nn(-c2ccccc2)c2ncccc12,test_scaffolds
CCOC(=O)c1nn(-c2ncccn2)c2ncccc12,test_scaffolds
CCOC(=O)c1nn(-c2ccccc2F)c2ncccc12,test_scaffolds
CCOC(=O)c1nn(-c2ccccc2Cl)c2ncccc12,test_scaffolds
CCOC(=O)c1nn(-c2cccc(Cl)c2)c2ncccc12,test_scaffolds
CCOC(=O)c1nn(-c2ccc(Cl)cc2)c2ncccc12,test_scaffolds
CCOC(=O)c1nn(-c2ccc(F)c(F)c2)c2ncccc12,test_scaffolds
CCOC(=O)c1nn(-c2c(F)cccc2F)c2ncccc12,test_scaffolds
CCOC(=O)c1nn(-c2cc(F)ccc2F)c2ncccc12,test_scaffolds
CCOC(=O)c1nn(-c2ccc(F)cc2F)c2ncccc12,test_scaffolds
CCOC(=O)c1nn(-c2ccc(F)c(Cl)c2)c2ncccc12,test_scaffolds
CCOC(=O)c1nn(-c2ccc(F)c(F)c2F)c2ncccc12,test_scaffolds
CCOC(=O)c1nn(-c2ccccc2C(=O)OC)c2ncccc12,test_scaffolds
CCOC(=O)c1nn(-c2cccc(C(=O)OC)c2)c2ncccc12,test_scaffolds
CCOC(=O)c1nn(-c2ccc(C(=O)OC)cc2)c2ncccc12,test_scaffolds
CCOC(=O)c1nn(-c2ccc(CC#N)cc2)c2ncccc12,test_scaffolds
CCOC(=O)c1nn(-c2cccc(F)c2)c2ncccc12,test_scaffolds
CCOC(=O)c1nn(Cc2ccccc2)c2[nH]c(=O)cc(C)c12,test_scaffolds
CCOC(=O)c1nn(C(C)c2ccccc2)c2[nH]c(=O)cc(C)c12,test_scaffolds
CCOC(=O)c1nn(Cc2ccccc2F)c2[nH]c(=O)cc(C)c12,test_scaffolds
CCOC(=O)c1nn(Cc2ccc(F)cc2)c2[nH]c(=O)cc(C)c12,test_scaffolds
COC(=O)Cc1cn2nc(-c3ccccc3)c(C)c2[nH]1,test_scaffolds
COC(=O)Cc1cn2nc(-c3cccc(F)c3)c(C)c2[nH]1,test_scaffolds
COC(=O)Cc1cn2nc(-c3ccccc3F)c(C)c2[nH]1,test_scaffolds
COC(=O)Cc1cn2nc(-c3ccc(F)cc3)c(C)c2[nH]1,test_scaffolds
COC(=O)Cc1cn2nc(-c3cccc(OC)c3)c(C)c2[nH]1,test_scaffolds
COC(=O)Cc1cn2nc(-c3ccccc3)cc2[nH]1,test_scaffolds
COC(=O)Cc1cn2nc(-c3cccc(F)c3)cc2[nH]1,test_scaffolds
COC(=O)Cc1cn2nc(-c3ccccc3F)cc2[nH]1,test_scaffolds
COC(=O)Cc1cn2nc(-c3ccc(F)cc3)cc2[nH]1,test_scaffolds
COC(=O)Cc1cn2nc(-c3cccc(OC)c3)cc2[nH]1,test_scaffolds
COC(=O)Cc1cn2nc(-c3ccc(Cl)cc3)cc2[nH]1,test_scaffolds
COC(=O)Cc1cn2nc(-c3cccc(Cl)c3)cc2[nH]1,test_scaffolds
CCOC(=O)c1cn2nc(-c3ccccc3)cc2[nH]1,test_scaffolds
CCOC(=O)c1cn2nc(-c3cccc(F)c3)cc2[nH]1,test_scaffolds
CCOC(=O)c1cn2nc(-c3ccccc3F)cc2[nH]1,test_scaffolds
CCOC(=O)c1cn2nc(-c3ccc(F)cc3)cc2[nH]1,test_scaffolds
CCOC(=O)c1cn2nc(-c3cccc(OC)c3)cc2[nH]1,test_scaffolds
CCOC(=O)c1cn2nc(-c3ccc(Cl)cc3)cc2[nH]1,test_scaffolds
CCOC(=O)c1cn2nc(-c3cccc(Cl)c3)cc2[nH]1,test_scaffolds
CCOC(=O)c1cn2nc(-c3ccccc3)c(C)c2[nH]1,test_scaffolds
CCOC(=O)c1cn2nc(-c3cccc(F)c3)c(C)c2[nH]1,test_scaffolds
CCOC(=O)c1cn2nc(-c3ccccc3F)c(C)c2[nH]1,test_scaffolds
CCOC(=O)c1cn2nc(-c3ccc(F)cc3)c(C)c2[nH]1,test_scaffolds
CCOC(=O)c1cn2nc(-c3cccc(OC)c3)c(C)c2[nH]1,test_scaffolds
Cn1c2ccc(N)cc2n2c(Nc3ccccc3)nnc12,test_scaffolds
Nc1ccc2[nH]c3nnc(Nc4ccccc4)n3c2c1,test_scaffolds
O=C1CCCc2c1c(C1CC1)nn2Cc1ccccc1,test_scaffolds
CCOC(=O)CCn1nc(C2CC2)c2c1CCCC2=O,test_scaffolds
CC(c1ccccc1)n1nc(C2CC2)c2c1CCCC2=O,test_scaffolds
O=C1CCCc2c1c(C1CC1)nn2Cc1ccccc1F,test_scaffolds
O=C1CCCc2c1c(C1CC1)nn2Cc1ccc(F)cc1,test_scaffolds
N#Cc1ccccc1Cn1nc(C2CC2)c2c1CCCC2=O,test_scaffolds
N#Cc1cccc(Cn2nc(C3CC3)c3c2CCCC3=O)c1,test_scaffolds
N#Cc1ccc(Cn2nc(C3CC3)c3c2CCCC3=O)cc1,test_scaffolds
O=C1CCCc2c1c(C1CC1)nn2Cc1cccc(Cl)c1,test_scaffolds
O=C1CCCc2c1c(C1CC1)nn2Cc1ccccc1Cl,test_scaffolds
COc1ccc(Cn2nc(C3CC3)c3c2CCCC3=O)cc1,test_scaffolds
O=C1CCCc2c1c(C1CC1)nn2Cc1ccncc1,test_scaffolds
O=C1CCCc2c1c(-c1cccnc1)nn2-c1ccccn1,test_scaffolds
N#CCC1CCCc2c1cnn2CCc1ccccc1,test_scaffolds
N#CCC1CCCc2c1cnn2CCc1ccc(Cl)cc1,test_scaffolds
N#CCC1CCCc2c1cnn2-c1ccccc1F,test_scaffolds
N#CCC1CCCc2c1cnn2-c1ccc(F)cc1,test_scaffolds
N#CCC1CCCc2c1cnn2-c1ccccc1Cl,test_scaffolds
N#CCC1CCCc2c1cnn2-c1cccc(Cl)c1,test_scaffolds
N#CCC1CCCc2c1cnn2-c1ccc(Cl)cc1,test_scaffolds
N#CCC1CCCc2c1cnn2-c1ccc(F)c(F)c1,test_scaffolds
N#CCC1CCCc2c1cnn2-c1c(F)cccc1F,test_scaffolds
N#CCC1CCCc2c1cnn2-c1cc(F)ccc1F,test_scaffolds
N#CCC1CCCc2c1cnn2-c1ccc(F)cc1F,test_scaffolds
Cc1c(Cl)cccc1-n1ncc2c1CCCC2CC#N,test_scaffolds
COC(=O)c1ccccc1-n1ncc2c1CCCC2CC#N,test_scaffolds
COC(=O)c1cccc(-n2ncc3c2CCCC3CC#N)c1,test_scaffolds
COC(=O)c1ccc(-n2ncc3c2CCCC3CC#N)cc1,test_scaffolds
N#CCc1ccc(-n2ncc3c2CCCC3CC#N)cc1,test_scaffolds
N#CCC1CCCc2c1cnn2-c1cccc(F)c1,test_scaffolds
Cc1nn(CCc2ccccc2)c2c1C(CC#N)CCC2,test_scaffolds
Cc1nn(-c2ccccc2)c2c1C(CC#N)CCC2,test_scaffolds
Cc1nn(-c2ccccc2F)c2c1C(CC#N)CCC2,test_scaffolds
Cc1nn(-c2ccc(F)cc2)c2c1C(CC#N)CCC2,test_scaffolds
Cc1nn(-c2ccccc2Cl)c2c1C(CC#N)CCC2,test_scaffolds
Cc1nn(-c2cccc(Cl)c2)c2c1C(CC#N)CCC2,test_scaffolds
Cc1nn(-c2ccc(Cl)cc2)c2c1C(CC#N)CCC2,test_scaffolds
Cc1nn(-c2ccc(F)c(F)c2)c2c1C(CC#N)CCC2,test_scaffolds
Cc1nn(-c2c(F)cccc2F)c2c1C(CC#N)CCC2,test_scaffolds
Cc1nn(-c2cc(F)ccc2F)c2c1C(CC#N)CCC2,test_scaffolds
Cc1nn(-c2ccc(F)cc2F)c2c1C(CC#N)CCC2,test_scaffolds
Cc1nn(-c2cccc(Cl)c2C)c2c1C(CC#N)CCC2,test_scaffolds
Cc1nn(-c2ccc(CC#N)cc2)c2c1C(CC#N)CCC2,test_scaffolds
Cc1nn(-c2cccc(F)c2)c2c1C(CC#N)CCC2,test_scaffolds
CCc1nn(CCc2ccccc2)c2c1C(CC#N)CCC2,test_scaffolds
CCc1nn(-c2ccccc2F)c2c1C(CC#N)CCC2,test_scaffolds
CCc1nn(-c2ccc(F)cc2)c2c1C(CC#N)CCC2,test_scaffolds
CCc1nn(-c2ccccc2Cl)c2c1C(CC#N)CCC2,test_scaffolds
CCc1nn(-c2cccc(Cl)c2)c2c1C(CC#N)CCC2,test_scaffolds
CCc1nn(-c2ccc(Cl)cc2)c2c1C(CC#N)CCC2,test_scaffolds
CCc1nn(-c2cccc(F)c2)c2c1C(CC#N)CCC2,test_scaffolds
N#CCC1CCCc2c1c(C1CC1)nn2C1CCCCC1,test_scaffolds
N#CCC1CCCc2c1c(C1CC1)nn2-c1ccccn1,test_scaffolds
CC(C)c1nn(-c2ccccc2)c2c1C(CC#N)CCC2,test_scaffolds
CC(C)c1nn(-c2ccccc2F)c2c1C(CC#N)CCC2,test_scaffolds
CC(C)c1nn(-c2ccc(F)cc2)c2c1C(CC#N)CCC2,test_scaffolds
CC(C)c1nn(-c2cccc(F)c2)c2c1C(CC#N)CCC2,test_scaffolds
NC(=O)c1nccnc1C(=O)N1CC2(CCCC2)c2ccccc21,test_scaffolds
Cc1cccc(CC(=O)N(C)CC(O)CN2CCOCC2)c1,test_scaffolds
CC(C)CCOC1CCN(C(=O)c2ccc[nH]2)C1,test_scaffolds
CC1CN(C)c2ccccc2CN1C(=O)C1CCC(=O)N1,test_scaffolds
CC1CN(C)c2ccccc2CN1C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
NC(=O)c1c[nH]c(C(=O)N(Cc2cc(F)ccc2F)C2CCCC2)c1,test_scaffolds
O=C1CCC(C(=O)Nc2ncc(-c3cccc(Cl)c3)s2)N1,test_scaffolds
CCn1c(Cc2ccccc2)nnc1S(=O)(=O)CCO,test_scaffolds
N#Cc1ccsc1N1CCC(Nc2cccc(CO)c2)C1=O,test_scaffolds
COC(=O)C(NCc1cc2ccccc2[nH]1)c1cccc(C#N)c1,test_scaffolds
COC(=O)C(NCc1cccc(-n2cccn2)c1)c1cccc(C#N)c1,test_scaffolds
CCOC(CCNC(=O)N1CCOCC1)C1CCCC1,test_scaffolds
CNS(=O)(=O)CC(=O)N1CCC(CCc2ccc(C)cc2)CC1,test_scaffolds
CCOc1ncccc1NC(=O)N(C)Cc1ncc(CC)s1,test_scaffolds
C=CCn1c(C)nnc1SC1CCN(c2sccc2C#N)C1=O,test_scaffolds
CCn1c(C)nnc1SC1CCN(c2sccc2C#N)C1=O,test_scaffolds
CC(C)(C)n1cnnc1SC1CCN(c2sccc2C#N)C1=O,test_scaffolds
COC(=O)CSc1nc(C)cc(-c2ccc(OC)cc2)c1C#N,test_scaffolds
COC(=O)CSc1nc(C)cc(-c2cccc(OC)c2)c1C#N,test_scaffolds
COC(=O)CSc1nc(C)cc(-c2ccccc2OC)c1C#N,test_scaffolds
N#Cc1sc2nc(-c3ccco3)cc(-c3ccco3)c2c1N,test_scaffolds
CC(C)OC(=O)c1cc(-c2ccc(O)c3ncccc23)on1,test_scaffolds
COC(=O)c1cc(-c2ccc(O)c3ncccc23)on1,test_scaffolds
COc1ccc(-c2cc(C(=O)OC(C)C)no2)c2cccnc12,test_scaffolds
COC(=O)c1cc(-c2ccc(OC)c3ncccc23)on1,test_scaffolds
CCOc1ccc(-c2cc(C(=O)OC)no2)c2cccnc12,test_scaffolds
COC(=O)c1cc(-c2ccc(OC(C)C)c3ncccc23)on1,test_scaffolds
CC(C)OC(=O)c1cc(-c2ccc3c(c2)CC(=O)N3)on1,test_scaffolds
COC(=O)c1cc(-c2ccc3c(c2)CC(=O)N3)on1,test_scaffolds
CC(C)OC(=O)c1cc(-c2ccc3c(c2)CC(=O)N3C)on1,test_scaffolds
COC(=O)c1cc(-c2ccc3c(c2)CC(=O)N3C)on1,test_scaffolds
CCN1C(=O)Cc2cc(-c3cc(C(=O)OC(C)C)no3)ccc21,test_scaffolds
CCN1C(=O)Cc2cc(-c3cc(C(=O)OC)no3)ccc21,test_scaffolds
COc1cc(N)cc2cc(C(=O)c3cccs3)oc12,test_scaffolds
COc1cc2oc(C(=O)c3cccs3)cc2cc1N,test_scaffolds
CCC(O)c1ccc(OCC(C)C)c2ncccc12,test_scaffolds
CN(C)c1nc(N)nc(CN(Cc2ccccc2)CC2CCCO2)n1,test_scaffolds
COC(=O)C(c1cccc(C#N)c1)N1CCN(CC(F)F)CC1,test_scaffolds
COc1cccc2cc(C(C)NC(=O)NCc3ccon3)oc12,test_scaffolds
CCc1cnc(CN(C)C(=O)NCc2cccc(C(N)=O)c2)s1,test_scaffolds
COC(=O)c1cc(-c2ccc3c(c2)CCCC3)nn1C,test_scaffolds
COC(=O)c1cc(-c2ccc3c(c2)CCCC3)nn1CCO,test_scaffolds
CCOC(=O)c1cc(-c2ccc3c(c2)CCCC3)nn1CCO,test_scaffolds
CC(C)OC(=O)c1cc(-c2ccc3c(c2)CCCC3)nn1CCO,test_scaffolds
Cc1nccc(CNC(=O)NCCc2cc(F)ccc2F)n1,test_scaffolds
CCOC(=O)c1cc(-c2ccco2)nn1CCO,test_scaffolds
CC(C)OC(=O)c1cc(-c2ccco2)nn1CCO,test_scaffolds
CCCOC(=O)c1cc(-c2ccco2)nn1CCO,test_scaffolds
COC(=O)c1cc(-c2ccco2)nn1-c1cccc(Cl)c1,test_scaffolds
COC(=O)c1cc(-c2ccco2)nn1-c1ccc(Cl)cc1,test_scaffolds
CC(NC(=O)NCCC1CCCO1)c1ccc(-c2cccnc2)cc1,test_scaffolds
COC(=O)c1cc(-c2cccnc2)nn1-c1ccccc1,test_scaffolds
COC(=O)c1cc(-c2cccnc2)nn1-c1cccc(Cl)c1,test_scaffolds
COC(=O)c1cc(-c2cccnc2)nn1-c1ccc(Cl)cc1,test_scaffolds
CCOC(=O)c1cc(-c2cccnc2)nn1-c1ccc(Cl)cc1,test_scaffolds
COC(=O)c1cc(CCSc2ccccc2)n[nH]1,test_scaffolds
CCOC(=O)c1cc(CCSc2ccccc2)n[nH]1,test_scaffolds
COC(=O)c1cc(CCSc2ccccc2)nn1C,test_scaffolds
CCOC(=O)c1cc(CCSc2ccccc2)nn1C,test_scaffolds
COC(=O)c1cc(CCN2CCOCC2)nn1-c1ccccn1,test_scaffolds
CCOC(=O)c1cc(CCN2CCOCC2)nn1-c1ccccn1,test_scaffolds
COC(=O)c1cc(-c2cc3c(cc2Cl)CCCC3)nn1CCO,test_scaffolds
COC(=O)c1cc(-c2c[nH]c3ccccc23)nc(N2CCOCC2)n1,test_scaffolds
COC(=O)c1cc(-c2cccnc2)nc(N2CCOCC2)n1,test_scaffolds
COC(=O)c1cc(-c2cccnc2)nc(N2CC(C)OC(C)C2)n1,test_scaffolds
COC(=O)c1cc(-c2ccco2)nc(N2CCCC(C)C2)n1,test_scaffolds
COC(=O)c1cc(-c2ccco2)nc(N2CCCCC2)n1,test_scaffolds
COC(=O)c1cc(-c2sc(C)nc2C)nc(N2CCCCC2)n1,test_scaffolds
COC(=O)c1cc(-c2ccc3c(c2)OCCO3)[nH]c(=O)n1,test_scaffolds
CCOC(=O)c1cc(-c2ccc3c(c2)OCCO3)[nH]c(=O)n1,test_scaffolds
CCN(CC)c1nc(C(=O)OC)cc(-c2ccco2)n1,test_scaffolds
COC(=O)c1cc(-c2ccc3c(c2)OCCO3)nc(N(C)C)n1,test_scaffolds
COC(=O)c1cc(C)nc(N(C)Cc2ccccc2)n1,test_scaffolds
COC(=O)c1cc(-c2ccncc2)nc(N(C)Cc2ccccc2)n1,test_scaffolds
CCc1cc(C(=O)OC)nc(N(C)Cc2ccccc2)n1,test_scaffolds
COCc1cc(C(=O)OC)nc(N(C)Cc2ccccc2)n1,test_scaffolds
COC(=O)c1cc(-c2ccccc2)nc(N2CCCC2)n1,test_scaffolds
COC(=O)c1cc(-c2cc(F)ccc2OC)nc(N2CCCC2)n1,test_scaffolds
COC(=O)c1cc(-c2ccc3c(c2)CC(=O)N3)nc(N2CCCC2)n1,test_scaffolds
COC(=O)c1cc(-c2ccc(N)cc2)nc(N2CCCC2)n1,test_scaffolds
COC(=O)c1cc(-c2cccc(N)c2)nc(N2CCCC2)n1,test_scaffolds
COC(=O)c1cc(-c2ccc(OC)cc2)nc(N2CCCC2)n1,test_scaffolds
COC(=O)c1cc(C)nc(N2CCc3ccccc3C2)n1,test_scaffolds
CCc1cc(C(=O)OC)nc(N2CCc3ccccc3C2)n1,test_scaffolds
COCc1cc(C(=O)OC)nc(N2CCc3ccccc3C2)n1,test_scaffolds
COC(=O)c1cc(-c2ccco2)nc(N2CCC(O)CC2)n1,test_scaffolds
COc1ccc(-c2cc(C)nc(SC)c2C#N)cc1OC,test_scaffolds
CSc1nc(-c2ccccn2)cc(-c2ccco2)c1C#N,test_scaffolds
CCSc1nc(-c2ccccn2)cc(-c2ccco2)c1C#N,test_scaffolds
CCOc1ccc(CSc2nnc3cc(C)nc(C)n23)nc1,test_scaffolds
CCC(C)NC(=O)C(C)NC(=O)N1CCC(Cc2cnn(C)c2)C1,test_scaffolds
Cc1c(-c2cccs2)[nH]c2nc3cc(N)ccc3n12,test_scaffolds
CCC(Cc1ccccc1)N(C)Cc1nc(N)nc(N(C)C)n1,test_scaffolds
Cn1c(-c2cccs2)cn2c3ccc(N)cc3nc12,test_scaffolds
Nc1ccc2c(c1)nc1[nH]c(-c3cccs3)cn12,test_scaffolds
C#CCN(Cc1cccc(C)n1)Cc1nc(N)nc(N(C)C)n1,test_scaffolds
CC1Cc2ccccc2C1NC(=O)NCc1csc(N(C)C)n1,test_scaffolds
CN(C)c1nc(CNC(=O)NCc2csc(C3CC3)n2)cs1,test_scaffolds
CCOC(=O)c1nc(C)sc1-c1cccn1C,test_scaffolds
COc1ccccc1CCNCc1ncc(-c2ccsc2)s1,test_scaffolds
c1cncc(CNCc2ncc(-c3ccsc3)s2)c1,test_scaffolds
c1ccc(CCNCc2ncc(-c3ccsc3)s2)cc1,test_scaffolds
Fc1ccc(CCNCc2ncc(-c3ccc[nH]3)s2)cc1,test_scaffolds
COc1ccccc1CCNCc1ncc(-c2ccc[nH]2)s1,test_scaffolds
Fc1ccccc1CCNCc1ncc(-c2ccc[nH]2)s1,test_scaffolds
Fc1cccc(CCNCc2ncc(-c3ccc[nH]3)s2)c1,test_scaffolds
Clc1cccc(CCNCc2ncc(-c3ccc[nH]3)s2)c1,test_scaffolds
c1ccc(CCNCc2ncc(-c3ccc[nH]3)s2)cc1,test_scaffolds
Clc1ccccc1CCNCc1ncc(-c2ccc[nH]2)s1,test_scaffolds
Clc1ccc(CCNCc2ncc(-c3ccc[nH]3)s2)cc1,test_scaffolds
COc1ccc(CCNCc2ncc(-c3cccn3C)s2)cc1,test_scaffolds
Cn1cccc1-c1cnc(CNCCc2ccc(F)cc2)s1,test_scaffolds
COc1ccccc1CCNCc1ncc(-c2cccn2C)s1,test_scaffolds
Cn1cccc1-c1cnc(CNCCc2ccccc2F)s1,test_scaffolds
Cn1cccc1-c1cnc(CNCCc2cccc(F)c2)s1,test_scaffolds
Cn1cccc1-c1cnc(CNCCc2ccccc2)s1,test_scaffolds
Cn1cccc1-c1cnc(CNCCc2ccccc2Cl)s1,test_scaffolds
Cn1cccc1-c1cnc(CNCCc2ccc(Cl)cc2)s1,test_scaffolds
Cn1cccc1-c1cnc(CNCCc2cccc(Cl)c2)s1,test_scaffolds
COC(=O)c1ccnc(Sc2ccc(N)cc2)c1,test_scaffolds
COC(=O)c1ccnc(Sc2cccc(N)c2)c1,test_scaffolds
CCOC(=O)c1ccnc(Sc2ccc(N)cc2)c1,test_scaffolds
CCOC(=O)c1ccnc(Sc2cccc(N)c2)c1,test_scaffolds
CC#Cc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O,test_scaffolds
CN1CC(=O)N(C)c2ncc(Br)cc21,test_scaffolds
CNc1nc(-c2cc(F)c(OC)cc2F)cs1,test_scaffolds
CNc1nc(-c2cc(Br)ccc2F)cs1,test_scaffolds
Nc1cccc2c1CS(=O)(=O)N(c1ccccc1)C2,test_scaffolds
Nc1ccc2c(c1)CN(c1ccccc1)S(=O)(=O)C2,test_scaffolds
O=C1OCCCN1c1ccc(Br)cc1,test_scaffolds
O=C1OCCCN1c1cccc(Br)c1,test_scaffolds
Cc1cc(N)nc(-c2ccc3c(c2)NC(=O)CO3)n1,test_scaffolds
CN1C(=O)COc2ccc(-c3ncc(N)cn3)cc21,test_scaffolds
Cc1cc(N)nc(-c2ccc3c(c2)N(C)C(=O)CO3)n1,test_scaffolds
CN1C(=O)COc2ccc(-c3nccc(N)n3)cc21,test_scaffolds
CC1Oc2ccc(-c3ncc(N)cn3)cc2NC1=O,test_scaffolds
Cc1cc(N)nc(-c2ccc3c(c2)NC(=O)C(C)O3)n1,test_scaffolds
CC1Oc2ccc(-c3nccc(N)n3)cc2NC1=O,test_scaffolds
CC1Oc2ccc(-c3ncc(N)cn3)cc2N(C)C1=O,test_scaffolds
CC1Oc2ccc(-c3nccc(N)n3)cc2N(C)C1=O,test_scaffolds
O=C1CCOc2ccc(C3NCCNC3=O)cc2N1,test_scaffolds
CN1C(=O)CCOc2ccc(-c3coc(N)n3)cc21,test_scaffolds
CC(=O)c1cnoc1-c1ccc2c(c1)C(C)(C)C(=O)N2,test_scaffolds
CC1(C)C(=O)Nc2ccc(-c3cc(C#N)c(N)[nH]3)cc21,test_scaffolds
CC(C)(C)OC(=O)N1CCC(S(=O)c2ccc(F)cc2F)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(S(=O)c2ccccc2N)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(S(=O)c2ccc(F)c(F)c2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(S(=O)c2cccc(N)c2)C1,test_scaffolds
CC(=O)OCC1OC(n2cc(C)c(=O)n(C(C)=O)c2=O)CC1O,test_scaffolds
CCOC(=O)c1cnc2cc(C#N)c(F)cc2c1Cl,test_scaffolds
CC(C)(C)OC(=O)N1CCC(Sc2ccccc2N)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(Sc2cccc(N)c2)CC1,test_scaffolds
N#CCc1nc(-c2cc(Cl)ccc2F)cs1,test_scaffolds
CC(=O)c1nc(-c2cc(Cl)ccc2F)cs1,test_scaffolds
CCSc1ccc(-c2csc(CC#N)n2)cc1,test_scaffolds
CCSc1ccc(-c2csc(C(C)=O)n2)cc1,test_scaffolds
CC(C)Sc1ccc(-c2csc(CC#N)n2)cc1,test_scaffolds
COc1cc(C)cc(C)c1-c1csc(CC#N)n1,test_scaffolds
COc1cc(C)cc(C)c1-c1csc(C(C)=O)n1,test_scaffolds
COc1cccc(S(=O)C2CCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
Cc1ccc(S(=O)C2CCN(C(=O)OC(C)(C)C)C2)cc1C,test_scaffolds
Cc1ccccc1S(=O)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
C#CCOC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O,test_scaffolds
C#CCOC1C(O)C(CO)OC1n1ccc(=O)[nH]c1=O,test_scaffolds
O=C(OCC1OC(n2ccc(=O)[nH]c2=O)CC1O)Oc1ccccc1,test_scaffolds
Cc1ccc(C)c(S(=O)C2CCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
Cc1cccc(S(=O)C2CCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
Cc1ccc(S(=O)C2CCN(C(=O)OC(C)(C)C)C2)c(C)c1,test_scaffolds
CNC(=O)Oc1ccc(C2OC(C)C(C)O2)cc1,test_scaffolds
COC(=O)C(C)c1ccc(CC2(C(=O)OC)CCCC2=O)cc1,test_scaffolds
COc1ccccc1S(=O)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
O=S(=O)(CCc1ccc2[nH]ccc2c1)c1ccccc1,test_scaffolds
O=C(NC1=CN(c2ccccn2)Cc2ccccc21)c1ccccc1,test_scaffolds
CCOC(=O)c1cnn(-c2ncnc3ccccc23)c1,test_scaffolds
Cc1c(C#N)c(NC(=O)CC#N)nc2ccccc12,test_scaffolds
COc1ccc(CNc2onc(C)c2C)cc1F,test_scaffolds
COc1cc(CNc2onc(C)c2C)ccc1F,test_scaffolds
COc1ccc(CNc2onc(C)c2C)c(F)c1,test_scaffolds
COc1c(F)cccc1CNc1onc(C)c1C,test_scaffolds
CC(C)(O)c1nc(-c2ccc(O)c(N)c2)cs1,test_scaffolds
COCCc1nc(-c2ccc(O)c(N)c2)cs1,test_scaffolds
COCC(N)c1nc(-c2cccc(O)c2)cs1,test_scaffolds
COCC(N)c1nc(-c2ccc(O)cc2)cs1,test_scaffolds
COCC(N)c1nc(-c2ccccc2O)cs1,test_scaffolds
COc1ccc(-c2csc(C(N)CO)n2)cc1,test_scaffolds
COc1ccccc1-c1csc(C(N)CO)n1,test_scaffolds
COc1cccc(-c2csc(C(N)CO)n2)c1,test_scaffolds
CC(O)C(N)c1nc(-c2cccc(O)c2)cs1,test_scaffolds
CC(O)C(N)c1nc(-c2ccc(O)cc2)cs1,test_scaffolds
CC(O)C(N)c1nc(-c2ccccc2O)cs1,test_scaffolds
CCCCc1nc(-c2ccc(F)c(N)c2)cs1,test_scaffolds
CCCCc1nc(-c2cc(N)ccc2F)cs1,test_scaffolds
CC(C)Cc1nc(-c2ccc(F)c(N)c2)cs1,test_scaffolds
CC(C)Cc1nc(-c2cc(N)ccc2F)cs1,test_scaffolds
CC(C)(C)c1nc(-c2cc(N)ccc2F)cs1,test_scaffolds
Cc1cccc(C)c1NCc1ccc2[nH]ccc2c1,test_scaffolds
NC(=O)c1cc(Cl)ccc1NCc1ccco1,test_scaffolds
Cc1ccc(Cl)cc1CNc1onc(C)c1C,test_scaffolds
Cc1cccc(CNc2onc(C)c2C)c1Cl,test_scaffolds
FC(F)Oc1ccccc1CNc1ncccn1,test_scaffolds
NC(=O)Cc1nc(-c2ccc(F)c(N)c2)cs1,test_scaffolds
NC(=O)Cc1nc(-c2cc(N)ccc2F)cs1,test_scaffolds
N#Cc1ccncc1NCc1ccc2c(c1)CCO2,test_scaffolds
COc1cc(NCc2cccs2)nc(OC)n1,test_scaffolds
CCOC(=O)c1cn[nH]c1NCC1CCCCC1,test_scaffolds
Cc1cccc(N)c1NCc1ccc2[nH]ccc2c1,test_scaffolds
Cc1cccc(NCc2ccc3[nH]ccc3c2)c1N,test_scaffolds
Cc1ccnc(NCc2c(F)cccc2Cl)n1,test_scaffolds
Cc1ccnc(NCc2ccc(Cl)c(F)c2)n1,test_scaffolds
Cc1ccnc(NCc2ccc(Cl)cc2F)n1,test_scaffolds
Cc1ccnc(NCc2ccc(F)cc2Cl)n1,test_scaffolds
Cc1ccnc(NCc2cc(F)cc(Cl)c2)n1,test_scaffolds
Cc1ccnc(NCc2cc(Cl)ccc2F)n1,test_scaffolds
Cc1ccnc(NCc2cccc(F)c2Cl)n1,test_scaffolds
Cc1cccc(-c2nnc(-c3cccc(N)c3)o2)n1,test_scaffolds
Nc1cc(-c2csc(C(O)CO)n2)ccc1O,test_scaffolds
NC(CO)c1nc(-c2ccc(O)cc2O)cs1,test_scaffolds
NC(CO)c1nc(-c2c(O)cccc2O)cs1,test_scaffolds
NC(CO)c1nc(-c2cc(O)ccc2O)cs1,test_scaffolds
CC(C)(O)c1nc(-c2ccc(F)c(N)c2)cs1,test_scaffolds
CC(C)(O)c1nc(-c2cc(N)ccc2F)cs1,test_scaffolds
COCCc1nc(-c2cc(N)ccc2F)cs1,test_scaffolds
COCC(N)c1nc(-c2ccccc2F)cs1,test_scaffolds
COCC(N)c1nc(-c2cccc(F)c2)cs1,test_scaffolds
COCC(N)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
Cc1ccc(F)c(-c2csc(C(N)CO)n2)c1,test_scaffolds
Cc1ccc(F)cc1-c1csc(C(N)CO)n1,test_scaffolds
CC(O)C(N)c1nc(-c2ccccc2F)cs1,test_scaffolds
CC(O)C(N)c1nc(-c2cccc(F)c2)cs1,test_scaffolds
CC(O)C(N)c1nc(-c2ccc(F)cc2)cs1,test_scaffolds
Cc1ccc(O)cc1NCc1ccc2[nH]ccc2c1,test_scaffolds
OCc1cccc(NCc2ccc3[nH]ccc3c2)c1,test_scaffolds
OCc1ccc(NCc2ccc3[nH]ccc3c2)cc1,test_scaffolds
Cc1cc(O)ccc1NCc1ccc2[nH]ccc2c1,test_scaffolds
COc1cccc(NCc2ccc3[nH]ccc3c2)c1,test_scaffolds
COc1ccccc1NCc1ccc2[nH]ccc2c1,test_scaffolds
Cc1noc(NCc2ccc(O)cc2Cl)c1C,test_scaffolds
Cc1noc(NCc2ccc(O)c(Cl)c2)c1C,test_scaffolds
COc1ccc(Cl)cc1CNc1cc(C)no1,test_scaffolds
COc1cc(CNc2cc(C)no2)ccc1Cl,test_scaffolds
FC(F)(F)c1ccc(NCc2ccncc2)cn1,test_scaffolds
FC(F)(F)c1ccc(NCc2ccccn2)cn1,test_scaffolds
Cc1ccnc(NCc2cc(F)c(F)cc2F)n1,test_scaffolds
Cc1ccnc(NCc2cc(F)c(F)c(F)c2)n1,test_scaffolds
Cc1ccnc(NCc2ccc(F)c(F)c2F)n1,test_scaffolds
Cc1ccnc(NCc2c(F)cc(F)cc2F)n1,test_scaffolds
Cc1cnc(-c2nnc(-c3cccc(N)c3)o2)cn1,test_scaffolds
Nc1ccc(F)c(-c2csc(C(N)CO)n2)c1,test_scaffolds
Nc1ccc(-c2csc(C(N)CO)n2)cc1F,test_scaffolds
Cc1nc(C(=O)c2cccs2)sc1CCO,test_scaffolds
Cc1[nH]c(NCCCc2ccccc2)c(C#N)c1C,test_scaffolds
Clc1cnccc1CNc1cnccc1Cl,test_scaffolds
Clc1cnccc1CNc1ncccc1Cl,test_scaffolds
Clc1ccnc(NCc2ccncc2Cl)c1,test_scaffolds
Clc1ccc(NCc2ccncc2Cl)nc1,test_scaffolds
Clc1cccc(Cl)c1CNc1ncccn1,test_scaffolds
Clc1ccc(CNc2ncccn2)cc1Cl,test_scaffolds
Clc1cccc(CNc2ncccn2)c1Cl,test_scaffolds
Clc1cc(Cl)cc(CNc2ncccn2)c1,test_scaffolds
Clc1ccc(Cl)c(CNc2ncccn2)c1,test_scaffolds
Cc1cc(NCc2ccccc2OC(F)F)on1,test_scaffolds
Cc1cc(NCc2cccc(OC(F)F)c2)on1,test_scaffolds
Nc1cc(-c2csc(C(O)CO)n2)ccc1F,test_scaffolds
Nc1ccc(F)c(-c2csc(C(O)CO)n2)c1,test_scaffolds
NC(CO)c1nc(-c2cc(F)ccc2O)cs1,test_scaffolds
NC(CO)c1nc(-c2ccc(O)c(F)c2)cs1,test_scaffolds
COc1cc(C#N)ccc1CNc1nccc(C)n1,test_scaffolds
Nc1ccccc1-c1csc(-c2cncnc2)n1,test_scaffolds
Nc1ccc(-c2csc(-c3cncnc3)n2)cc1,test_scaffolds
Cc1ccc(C(N)C(=O)NCc2ccccc2)cc1,test_scaffolds
Cc1ccccc1C(N)C(=O)NCc1ccccc1,test_scaffolds
Cc1cccc(C(N)C(=O)NCc2ccccc2)c1,test_scaffolds
CC(=O)N1CCCC1c1nc(C)c(CCO)s1,test_scaffolds
Cc1nc(C)c(-c2nc(C)c(CCO)s2)s1,test_scaffolds
NC(=O)CN1CC(CCN2CCCC2=O)c2ccccc21,test_scaffolds
COC(=O)CN1CC(CCN2CCCC2=O)c2ccccc21,test_scaffolds
Cc1nc2ccc(N(C)Cc3ccon3)cc2s1,test_scaffolds
Cc1noc(NCc2c(F)cccc2Cl)c1C,test_scaffolds
Cc1noc(NCc2ccc(Cl)c(F)c2)c1C,test_scaffolds
Cc1noc(NCc2ccc(Cl)cc2F)c1C,test_scaffolds
Cc1noc(NCc2ccc(F)cc2Cl)c1C,test_scaffolds
Cc1noc(NCc2cccc(Cl)c2F)c1C,test_scaffolds
Cc1noc(NCc2cc(F)cc(Cl)c2)c1C,test_scaffolds
Cc1noc(NCc2cc(Cl)ccc2F)c1C,test_scaffolds
Cc1noc(NCc2cccc(F)c2Cl)c1C,test_scaffolds
NC(CO)c1nc(-c2cccc(Cl)c2)cs1,test_scaffolds
NC(CO)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
NC(CO)c1nc(-c2ccccc2Cl)cs1,test_scaffolds
Nc1ccc(C(N)C(=O)NCc2ccccc2)cc1,test_scaffolds
CC(C)(C)n1ncc(C#N)c1NCc1ccccn1,test_scaffolds
Fc1ccc(CNc2ncccn2)c(F)c1Cl,test_scaffolds
Cc1noc(NCc2cc(F)c(F)cc2F)c1C,test_scaffolds
Cc1noc(NCc2cc(F)c(F)c(F)c2)c1C,test_scaffolds
Cc1noc(NCc2ccc(F)c(F)c2F)c1C,test_scaffolds
Cc1noc(NCc2c(F)cc(F)cc2F)c1C,test_scaffolds
Cc1cc(NCc2ccccc2C(F)(F)F)on1,test_scaffolds
Cc1cc(NCc2ccc(C(F)(F)F)cc2)on1,test_scaffolds
Cc1cc(NCc2cccc(C(F)(F)F)c2)on1,test_scaffolds
Nc1cccc(-c2nnc(-c3ccc(F)cn3)o2)c1,test_scaffolds
NC(CO)c1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
NC(CO)c1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
Oc1ccc(NCc2ccc3[nH]ccc3c2)c(F)c1,test_scaffolds
Cc1cc(C)nc(NCc2ccc(F)c(C#N)c2)n1,test_scaffolds
Cc1cc(C)nc(NCc2ccc(C#N)cc2F)n1,test_scaffolds
Cc1cc(C)nc(NCc2cc(C#N)ccc2F)n1,test_scaffolds
COC(=O)c1ccncc1NCCc1ccccc1,test_scaffolds
NC(C(=O)NCc1ccc(O)cc1)c1ccccc1,test_scaffolds
NC(C(=O)NCc1cccc(O)c1)c1ccccc1,test_scaffolds
NC(C(=O)NCc1ccccc1)c1ccc(O)cc1,test_scaffolds
NC(C(=O)NCc1ccccc1)c1cccc(O)c1,test_scaffolds
CC(=O)Nc1ccc(CNc2nccc(C)n2)cc1,test_scaffolds
Cc1nc2cc(NCc3cncnc3)ccc2s1,test_scaffolds
Nc1cccc(-c2csc(Cn3ccnc3)n2)c1,test_scaffolds
Nc1ccccc1-c1csc(Cn2ccnc2)n1,test_scaffolds
Nc1ccc(-c2csc(Cn3ccnc3)n2)cc1,test_scaffolds
CCOc1ccc(CCNCc2ccncc2)cc1,test_scaffolds
CCOc1cccc(CCNCc2ccncc2)c1,test_scaffolds
Nc1cccc(-c2csc(C3CC=CCC3)n2)c1,test_scaffolds
Nc1ccccc1-c1csc(C2CC=CCC2)n1,test_scaffolds
Nc1ccc(-c2csc(C3CC=CCC3)n2)cc1,test_scaffolds
C#CCC(N)c1nc(-c2ccc(CC)cc2)cs1,test_scaffolds
C#CCC(N)c1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
C#CCC(N)c1nc(-c2cc(C)cc(C)c2)cs1,test_scaffolds
C#CCC(N)c1nc(-c2ccc(C)c(C)c2)cs1,test_scaffolds
Cc1cc(NCc2c(Cl)cccc2Cl)on1,test_scaffolds
Cc1cc(NCc2ccc(Cl)cc2Cl)on1,test_scaffolds
Cc1cc(NCc2ccc(Cl)c(Cl)c2)on1,test_scaffolds
Cc1cc(NCc2cccc(Cl)c2Cl)on1,test_scaffolds
Cc1cc(NCc2cc(Cl)cc(Cl)c2)on1,test_scaffolds
Cc1cc(NCc2cc(Cl)ccc2Cl)on1,test_scaffolds
Nc1nonc1C(=O)NCc1ccc2[nH]ccc2c1,test_scaffolds
COc1cc(C#N)ccc1CNc1onc(C)c1C,test_scaffolds
COC(=O)c1ccc(CNc2nccc(C)n2)cc1,test_scaffolds
Nc1cccc(-c2nnc(Cc3cccs3)o2)c1,test_scaffolds
CC(C)n1cc(Nc2ccc3nccnc3n2)cn1,test_scaffolds
CCCOc1ccc(CNc2nccc(C)n2)cc1,test_scaffolds
CCCOc1cccc(CNc2nccc(C)n2)c1,test_scaffolds
CCCOc1ccccc1CNc1nccc(C)n1,test_scaffolds
Cc1ccnc(NCc2ccccc2OC(C)C)n1,test_scaffolds
CCCCOc1ccc(CNc2ncccn2)cc1,test_scaffolds
CCCCOc1ccccc1CNc1ncccn1,test_scaffolds
CCOc1ccccc1CNc1nc(C)cc(C)n1,test_scaffolds
CCOc1ccc(CNc2nc(C)cc(C)n2)cc1,test_scaffolds
COc1ccc(CNc2nc(C)cc(C)n2)cc1C,test_scaffolds
Cc1cc(C)nc(NCc2c(C)cc(O)cc2C)n1,test_scaffolds
c1c[nH]c(-c2ccc(-c3ccc(-c4ccc[nH]4)[nH]3)[nH]2)c1,test_scaffolds
CC(C)(C)OC(=O)N(Cc1ccccn1)Cc1ccccn1,test_scaffolds
CC(C)c1cccc(C(C)C)c1NCc1ccco1,test_scaffolds
Oc1c(Cl)cc(NCc2ccco2)cc1Cl,test_scaffolds
Cc1nc(-c2ccc(N)cc2C(F)(F)F)cs1,test_scaffolds
OCC1OC(O)C(NCc2ccc[nH]2)C(O)C1O,test_scaffolds
NC(C(=O)NCc1ccccc1)c1ccc(F)cc1,test_scaffolds
NC(C(=O)NCc1ccccc1)c1ccccc1F,test_scaffolds
NC(C(=O)NCc1ccccc1)c1cccc(F)c1,test_scaffolds
COc1ccc(CCNCc2ccncc2)cc1O,test_scaffolds
COc1ccc(CCNCc2ccncc2)c(O)c1,test_scaffolds
CC=CC=Cc1nc(-c2ccc(O)c(N)c2)cs1,test_scaffolds
C#CCC(N)c1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
C#CCC(N)c1nc(-c2ccccc2OC)cs1,test_scaffolds
C#CCC(N)c1nc(-c2cccc(OC)c2)cs1,test_scaffolds
Cc1cc(NCc2ccc(F)c(Cl)c2F)on1,test_scaffolds
Brc1csc(CNc2ccon2)c1,test_scaffolds
Fc1ccc(NCc2ccco2)c(C(F)(F)F)c1,test_scaffolds
Fc1cc(NCc2ccco2)cc(C(F)(F)F)c1,test_scaffolds
Fc1c(NCc2ccco2)cccc1C(F)(F)F,test_scaffolds
COC(=O)c1cc(C)cc(C)c1NCc1ccco1,test_scaffolds
CCOC(=O)Cc1ccc(NCc2ccco2)cc1,test_scaffolds
COC(=O)c1ccc(C)c(C)c1NCc1ccco1,test_scaffolds
CCOC(=O)c1ccc(NCc2ccco2)c(C)c1,test_scaffolds
CC(=O)Nc1ccc(CNc2onc(C)c2C)cc1,test_scaffolds
COc1cc(OC)nc(NCc2ccc(C)cc2)n1,test_scaffolds
COc1cc(OC)nc(NCCc2ccccc2)n1,test_scaffolds
COc1cc(OC)nc(NCc2ccccc2C)n1,test_scaffolds
COc1cc(OC)nc(NCc2cccc(C)c2)n1,test_scaffolds
COc1ccc(OC)c(CNc2nccc(C)n2)c1,test_scaffolds
CCOc1cc(CNc2nccc(C)n2)ccc1O,test_scaffolds
COc1cccc(CNc2nccc(C)n2)c1OC,test_scaffolds
COc1ccc(CNc2nccc(C)n2)c(OC)c1,test_scaffolds
COc1cccc(OC)c1CNc1nccc(C)n1,test_scaffolds
COc1cc(CNc2nccc(C)n2)cc(OC)c1,test_scaffolds
CCOc1c(CNc2ncccn2)cccc1OC,test_scaffolds
CCOc1cc(CNc2ncccn2)ccc1OC,test_scaffolds
CCOc1cc(OC)ccc1CNc1ncccn1,test_scaffolds
COc1cc(CNc2nc(C)cc(C)n2)ccc1O,test_scaffolds
COc1ccc(CNc2nc(C)cc(C)n2)cc1O,test_scaffolds
COc1cc(O)ccc1CNc1nc(C)cc(C)n1,test_scaffolds
NC(Cc1ccc(O)cc1)C(=O)NCc1ccc[nH]1,test_scaffolds
COc1cccc(CNc2sc(C)cc2C#N)n1,test_scaffolds
CSc1ccc(CNc2nc(C)cc(C)n2)cc1,test_scaffolds
COC(=O)c1ncn2c1C1CCNC1C(=O)c1cc(OC)ccc1-2,test_scaffolds
CC(CNc1ccon1)Cc1ccc2c(c1)OCO2,test_scaffolds
COC(=O)c1ccc(CNc2onc(C)c2C)cc1,test_scaffolds
COc1ncc(CNCc2ccccn2)c(OC)n1,test_scaffolds
C#CCC(N)c1nc(-c2ccc(O)cc2O)cs1,test_scaffolds
C#CCC(N)c1nc(-c2c(O)cccc2O)cs1,test_scaffolds
C#CCC(N)c1nc(-c2cc(O)ccc2O)cs1,test_scaffolds
COc1ccc2[nH]cc(CNc3nncs3)c2c1,test_scaffolds
CC=CC=Cc1nc(-c2ccc(F)c(N)c2)cs1,test_scaffolds
CC=CC=Cc1nc(-c2cc(N)ccc2F)cs1,test_scaffolds
C#CCC(N)c1nc(-c2cc(C)ccc2F)cs1,test_scaffolds
C#CCC(N)c1nc(-c2cc(F)ccc2C)cs1,test_scaffolds
CCCOc1ccc(CNc2onc(C)c2C)cc1,test_scaffolds
CCCOc1cccc(CNc2onc(C)c2C)c1,test_scaffolds
CCCOc1ccccc1CNc1onc(C)c1C,test_scaffolds
Cc1noc(NCc2ccccc2OC(C)C)c1C,test_scaffolds
CCCCOc1ccccc1CNc1cc(C)no1,test_scaffolds
CCCCOc1cccc(CNc2cc(C)no2)c1,test_scaffolds
Clc1ccncc1NCc1ccc2c(c1)CCO2,test_scaffolds
Cc1ccc(CCNCc2ccncc2Cl)cc1,test_scaffolds
COC(=O)c1ccc(NCc2ccco2)c(OC)c1,test_scaffolds
COC(=O)c1ccc(OC)c(NCc2ccco2)c1,test_scaffolds
COC(=O)c1ccc(NCc2ccco2)cc1OC,test_scaffolds
COC(=O)c1ccc(OC)cc1NCc1ccco1,test_scaffolds
COc1cc(OC)nc(NCc2cccc(O)c2)n1,test_scaffolds
COc1cc(OC)nc(NCc2ccc(O)cc2)n1,test_scaffolds
COc1cc(CNc2ncccn2)cc(O)c1OC,test_scaffolds
COc1ccc(CNc2nc(C)cc(C)n2)cc1F,test_scaffolds
COc1cc(CNc2nc(C)cc(C)n2)ccc1F,test_scaffolds
COc1ccc(CNc2nc(C)cc(C)n2)c(F)c1,test_scaffolds
COc1c(F)cccc1CNc1nc(C)cc(C)n1,test_scaffolds
NC(Cc1ccc(F)cc1)C(=O)NCc1ccc[nH]1,test_scaffolds
C#CCC(N)c1nc(-c2cc(N)ccc2F)cs1,test_scaffolds
C#CCC(N)c1nc(-c2ccc(N)c(F)c2)cs1,test_scaffolds
CC(=O)NC(C)c1nc(-c2cccc(N)c2)cs1,test_scaffolds
CC(=O)NC(C)c1nc(-c2ccccc2N)cs1,test_scaffolds
CC(=O)NC(C)c1nc(-c2ccc(N)cc2)cs1,test_scaffolds
COc1cc(NCc2ccc(=O)[nH]c2)nc(OC)n1,test_scaffolds
C#CCC(N)c1nc(-c2cc(F)ccc2O)cs1,test_scaffolds
C#CCC(N)c1nc(-c2ccc(O)c(F)c2)cs1,test_scaffolds
COc1ccc(OC)c(CNc2onc(C)c2C)c1,test_scaffolds
CCOc1cc(CNc2onc(C)c2C)ccc1O,test_scaffolds
COc1ccc(CNc2onc(C)c2C)cc1OC,test_scaffolds
COc1cccc(CNc2onc(C)c2C)c1OC,test_scaffolds
COc1ccc(CNc2onc(C)c2C)c(OC)c1,test_scaffolds
COc1cccc(OC)c1CNc1onc(C)c1C,test_scaffolds
COc1cc(CNc2onc(C)c2C)cc(OC)c1,test_scaffolds
CCOc1ccc(CNc2cc(C)no2)cc1OC,test_scaffolds
CCOc1c(CNc2cc(C)no2)cccc1OC,test_scaffolds
CCOc1cc(CNc2cc(C)no2)ccc1OC,test_scaffolds
CCOc1cc(OC)ccc1CNc1cc(C)no1,test_scaffolds
COc1cc(C)c(CNCCc2ccc(C)nc2)cc1OC,test_scaffolds
c1cc(NCc2cnn3ccccc23)c2cc[nH]c2c1,test_scaffolds
Cc1cnc(NCc2ccc3c(c2)OCCO3)s1,test_scaffolds
Cc1csc(NCc2ccc3c(c2)OCCO3)n1,test_scaffolds
CCOC(=O)c1ccsc1NCc1ccccn1,test_scaffolds
CCOC(=O)Cc1nc(-c2cccc(N)c2)cs1,test_scaffolds
CCOC(=O)Cc1nc(-c2ccccc2N)cs1,test_scaffolds
CCOC(=O)Cc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
COC(=O)C(NCc1ccccn1)C1CCCCC1,test_scaffolds
CCCC(C)c1nc(-c2ccc(O)c(N)c2)cs1,test_scaffolds
CC(C)(C)Cc1nc(-c2ccc(O)c(N)c2)cs1,test_scaffolds
CCC(CC)c1nc(-c2ccc(O)c(N)c2)cs1,test_scaffolds
CCc1ccc(-c2csc(C(N)COC)n2)cc1,test_scaffolds
COCC(N)c1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
COCC(N)c1nc(-c2cc(C)cc(C)c2)cs1,test_scaffolds
COCC(N)c1nc(-c2ccc(C)c(C)c2)cs1,test_scaffolds
Cc1cc(C)c(-c2csc(C(N)CO)n2)c(C)c1,test_scaffolds
CC(C)c1ccc(-c2csc(C(N)CO)n2)cc1,test_scaffolds
CCc1ccc(-c2csc(C(N)C(C)O)n2)cc1,test_scaffolds
Cc1ccc(-c2csc(C(N)C(C)O)n2)c(C)c1,test_scaffolds
Cc1cc(C)cc(-c2csc(C(N)C(C)O)n2)c1,test_scaffolds
Cc1ccc(-c2csc(C(N)C(C)O)n2)cc1C,test_scaffolds
OC(CNCc1ccncc1Cl)c1ccccc1,test_scaffolds
Oc1ccc(CCNCc2ccncc2Cl)cc1,test_scaffolds
Oc1ccc(Cl)cc1CCNCc1ccncc1,test_scaffolds
C#CCC(N)c1nc(-c2cccc(Cl)c2)cs1,test_scaffolds
C#CCC(N)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
C#CCC(N)c1nc(-c2ccccc2Cl)cs1,test_scaffolds
COc1cc(OC)nc(NCc2ccc(F)cc2)n1,test_scaffolds
COc1cc(OC)nc(NCc2ccccc2F)n1,test_scaffolds
COc1cc(OC)nc(NCc2cccc(F)c2)n1,test_scaffolds
CC(=O)NCc1nc(-c2ccc(O)c(N)c2)cs1,test_scaffolds
COc1ccc(Cl)cc1CNc1nccc(C)n1,test_scaffolds
COc1cc(CNc2nccc(C)n2)ccc1Cl,test_scaffolds
CCOc1ccc(Cl)cc1CNc1ncccn1,test_scaffolds
Cc1cc(C)nc(NCc2ccc(O)cc2Cl)n1,test_scaffolds
Cc1cc(C)nc(NCc2ccc(O)c(Cl)c2)n1,test_scaffolds
CC(=O)N1CCCC1c1nnc(-c2nonc2N)o1,test_scaffolds
COc1cc(CNc2cc(C)no2)cc(OC)c1O,test_scaffolds
COc1cc(CNc2cc(C)no2)cc(O)c1OC,test_scaffolds
C#CCC(N)c1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
C#CCC(N)c1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
C#CCC(N)c1nc(-c2cc(F)cc(F)c2)cs1,test_scaffolds
COC(=O)Cc1nc(-c2ccc(O)c(N)c2)cs1,test_scaffolds
CC(=O)c1ccc(NCc2ccc3[nH]ccc3c2)cc1,test_scaffolds
CC(=O)c1cccc(NCc2ccc3[nH]ccc3c2)c1,test_scaffolds
CC(=O)c1ccccc1NCc1ccc2[nH]ccc2c1,test_scaffolds
Cc1[nH]c(NCc2ccc3cc[nH]c3c2)c(C#N)c1C,test_scaffolds
CC(C)(CO)c1nc(-c2ccc(O)c(N)c2)cs1,test_scaffolds
CC(C)C(O)c1nc(-c2ccc(O)c(N)c2)cs1,test_scaffolds
COCCOCc1nc(-c2cccc(N)c2)cs1,test_scaffolds
COCCOCc1nc(-c2ccccc2N)cs1,test_scaffolds
COCCOCc1nc(-c2ccc(N)cc2)cs1,test_scaffolds
COCC(N)c1nc(-c2ccc(OC)cc2)cs1,test_scaffolds
COCC(N)c1nc(-c2ccccc2OC)cs1,test_scaffolds
COCC(N)c1nc(-c2cccc(OC)c2)cs1,test_scaffolds
CCOc1ccc(-c2csc(C(N)CO)n2)cc1,test_scaffolds
COc1ccc(-c2csc(C(N)C(C)O)n2)cc1,test_scaffolds
COc1ccccc1-c1csc(C(N)C(C)O)n1,test_scaffolds
COc1cccc(-c2csc(C(N)C(C)O)n2)c1,test_scaffolds
CCCC(C)c1nc(-c2cc(N)ccc2F)cs1,test_scaffolds
CC(C)(C)Cc1nc(-c2cc(N)ccc2F)cs1,test_scaffolds
CCC(CC)c1nc(-c2cc(N)ccc2F)cs1,test_scaffolds
Fc1ccc(CCNCc2ccncc2Cl)cc1,test_scaffolds
Fc1cccc(CCNCc2ccncc2Cl)c1,test_scaffolds
Fc1ccccc1CCNCc1ccncc1Cl,test_scaffolds
Clc1ccc2c(CNc3nncs3)c[nH]c2c1,test_scaffolds
Cc1ccnc(NCc2ccccc2OC(F)F)n1,test_scaffolds
Cc1ccnc(NCc2cccc(OC(F)F)c2)n1,test_scaffolds
N#Cc1ccc(C(N)c2nnc(-c3cc[nH]c3)o2)cc1,test_scaffolds
N#Cc1ccccc1C(N)c1nnc(-c2cc[nH]c2)o1,test_scaffolds
N#Cc1cc(NCc2ccc3[nH]ccc3c2)ccc1F,test_scaffolds
CC(=O)NCc1nc(-c2ccc(F)c(N)c2)cs1,test_scaffolds
CC(=O)NCc1nc(-c2cc(N)ccc2F)cs1,test_scaffolds
NC(=O)c1cccc(NCc2ccc3[nH]ccc3c2)c1,test_scaffolds
NC(=O)c1ccccc1NCc1ccc2[nH]ccc2c1,test_scaffolds
NC(=O)c1ccc(NCc2ccc3[nH]ccc3c2)cc1,test_scaffolds
N#Cc1ccccc1CNC(=O)C(N)c1ccccc1,test_scaffolds
N#Cc1cccc(C(N)C(=O)NCc2ccccc2)c1,test_scaffolds
N#Cc1ccc(C(N)C(=O)NCc2ccccc2)cc1,test_scaffolds
N#Cc1ccccc1C(N)C(=O)NCc1ccccc1,test_scaffolds
COc1cc(NCc2ccc(C)s2)nc(OC)n1,test_scaffolds
COC(=O)c1ccc(NCc2ccco2)cc1Cl,test_scaffolds
COC(=O)c1ccc(NCc2ccco2)c(Cl)c1,test_scaffolds
COC(=O)c1cccc(Cl)c1NCc1ccco1,test_scaffolds
COc1cc(CNc2ncccn2)cc(Cl)c1O,test_scaffolds
Cc1cc(C)nc(NCc2c(F)cccc2Cl)n1,test_scaffolds
Cc1cc(C)nc(NCc2ccc(Cl)c(F)c2)n1,test_scaffolds
Cc1cc(C)nc(NCc2ccc(Cl)cc2F)n1,test_scaffolds
Cc1cc(C)nc(NCc2ccc(F)cc2Cl)n1,test_scaffolds
Cc1cc(C)nc(NCc2cccc(Cl)c2F)n1,test_scaffolds
Cc1cc(C)nc(NCc2cc(F)cc(Cl)c2)n1,test_scaffolds
Cc1cc(C)nc(NCc2cc(Cl)ccc2F)n1,test_scaffolds
Cc1cc(C)nc(NCc2cccc(F)c2Cl)n1,test_scaffolds
FC(F)(F)c1ccc(NCCc2ccccc2)cn1,test_scaffolds
COC(=O)Cc1nc(-c2ccc(F)c(N)c2)cs1,test_scaffolds
COC(=O)Cc1nc(-c2cc(N)ccc2F)cs1,test_scaffolds
Nc1cccc(C(=O)NCc2cnn3ccccc23)c1,test_scaffolds
NC(Cc1ccc(F)cc1)C(=O)NCC1CCCO1,test_scaffolds
Cc1cc(NCc2ccc(S(C)(=O)=O)cc2)on1,test_scaffolds
COc1cc[nH]c(=O)c1-c1nc(C)c(CCO)s1,test_scaffolds
COCC(N)c1nc(-c2ccc(O)cc2O)cs1,test_scaffolds
COCC(N)c1nc(-c2c(O)cccc2O)cs1,test_scaffolds
COCC(N)c1nc(-c2cc(O)ccc2O)cs1,test_scaffolds
COc1cc(-c2csc(C(N)CO)n2)ccc1O,test_scaffolds
COc1ccc(O)c(-c2csc(C(N)CO)n2)c1,test_scaffolds
COc1ccc(-c2csc(C(N)CO)n2)c(O)c1,test_scaffolds
CC(O)C(N)c1nc(-c2ccc(O)cc2O)cs1,test_scaffolds
CC(O)C(N)c1nc(-c2c(O)cccc2O)cs1,test_scaffolds
CC(O)C(N)c1nc(-c2cc(O)ccc2O)cs1,test_scaffolds
CC(C)(CO)c1nc(-c2ccc(F)c(N)c2)cs1,test_scaffolds
CC(C)(CO)c1nc(-c2cc(N)ccc2F)cs1,test_scaffolds
CC(C)C(O)c1nc(-c2ccc(F)c(N)c2)cs1,test_scaffolds
CC(C)C(O)c1nc(-c2cc(N)ccc2F)cs1,test_scaffolds
COCC(N)c1nc(-c2cc(C)ccc2F)cs1,test_scaffolds
COCC(N)c1nc(-c2cc(F)ccc2C)cs1,test_scaffolds
Cc1ccc(F)c(-c2csc(C(N)C(C)O)n2)c1,test_scaffolds
Cc1ccc(F)cc1-c1csc(C(N)C(C)O)n1,test_scaffolds
OCCc1ccccc1NCc1ccc2[nH]ccc2c1,test_scaffolds
Cc1cc(O)cc(C)c1NCc1ccc2[nH]ccc2c1,test_scaffolds
CC(O)c1cccc(NCc2ccc3[nH]ccc3c2)c1,test_scaffolds
COc1ccc(Cl)cc1CNc1onc(C)c1C,test_scaffolds
COc1cc(CNc2onc(C)c2C)ccc1Cl,test_scaffolds
CCOc1ccc(Cl)cc1CNc1cc(C)no1,test_scaffolds
Cc1cc(NCc2cccc(Br)c2)on1,test_scaffolds
Cc1cc(NCc2ccc(Br)cc2)on1,test_scaffolds
Cc1cc(NCc2ccccc2Br)on1,test_scaffolds
COC(=O)c1cc(F)c(F)cc1NCc1ccco1,test_scaffolds
Oc1cc(CNc2ncccn2)ccc1OC(F)F,test_scaffolds
Cc1cc(C)nc(NCc2cc(F)c(F)cc2F)n1,test_scaffolds
Cc1cc(C)nc(NCc2cc(F)c(F)c(F)c2)n1,test_scaffolds
Cc1cc(C)nc(NCc2ccc(F)c(F)c2F)n1,test_scaffolds
Cc1cc(C)nc(NCc2c(F)cc(F)cc2F)n1,test_scaffolds
COCC(N)c1nc(-c2cc(N)ccc2F)cs1,test_scaffolds
COCC(N)c1nc(-c2ccc(N)c(F)c2)cs1,test_scaffolds
CC(O)C(N)c1nc(-c2cc(N)ccc2F)cs1,test_scaffolds
CC(O)C(N)c1nc(-c2ccc(N)c(F)c2)cs1,test_scaffolds
Nc1ccc(-c2nc(-c3cccc(N)c3)cs2)cc1,test_scaffolds
Nc1ccc(-c2nc(-c3ccccc3N)cs2)cc1,test_scaffolds
Nc1ccc(-c2csc(-c3ccc(N)cc3)n2)cc1,test_scaffolds
Nc1cccc(-c2csc(-c3ccccc3N)n2)c1,test_scaffolds
Nc1ccccc1-c1csc(-c2ccccc2N)n1,test_scaffolds
Nc1ccc(-c2csc(-c3ccccc3N)n2)cc1,test_scaffolds
Nc1cccc(-c2csc(-c3cccc(N)c3)n2)c1,test_scaffolds
Nc1cccc(-c2nc(-c3ccccc3N)cs2)c1,test_scaffolds
Nc1ccc(-c2csc(-c3cccc(N)c3)n2)cc1,test_scaffolds
COC(=O)C(NCc1ccc(C)s1)C1CCCC1,test_scaffolds
Oc1ccc(Br)cc1NCc1ccco1,test_scaffolds
Oc1c(Br)cccc1NCc1ccco1,test_scaffolds
Cc1ccnc(NCc2c(Cl)cccc2Cl)n1,test_scaffolds
Cc1ccnc(NCc2cccc(Cl)c2Cl)n1,test_scaffolds
Nc1nonc1-c1nnc(-c2ccc3[nH]ccc3c2)o1,test_scaffolds
Cc1noc(NCc2ccccc2OC(F)F)c1C,test_scaffolds
Cc1noc(NCc2cccc(OC(F)F)c2)c1C,test_scaffolds
COc1cccc(-c2nnc(-c3cccc(N)c3)o2)n1,test_scaffolds
NC(CO)c1nc(-c2c(O)cc(O)cc2O)cs1,test_scaffolds
COCC(N)c1nc(-c2cc(F)ccc2O)cs1,test_scaffolds
COCC(N)c1nc(-c2ccc(O)c(F)c2)cs1,test_scaffolds
COc1ccc(F)cc1-c1csc(C(N)CO)n1,test_scaffolds
CC(O)C(N)c1nc(-c2cc(F)ccc2O)cs1,test_scaffolds
CC(O)C(N)c1nc(-c2ccc(O)c(F)c2)cs1,test_scaffolds
COc1cc(C#N)ccc1CNc1nc(C)cc(C)n1,test_scaffolds
Nc1cccc(-c2csc(-c3cccc(O)c3)n2)c1,test_scaffolds
Nc1ccccc1-c1csc(-c2cccc(O)c2)n1,test_scaffolds
Nc1ccc(-c2csc(-c3cccc(O)c3)n2)cc1,test_scaffolds
Nc1cccc(-c2csc(-c3ccccc3O)n2)c1,test_scaffolds
Nc1ccc(-c2csc(-c3ccccc3O)n2)cc1,test_scaffolds
Nc1cccc(-c2csc(-c3ccc(O)cc3)n2)c1,test_scaffolds
Nc1ccccc1-c1csc(-c2ccc(O)cc2)n1,test_scaffolds
Nc1ccc(-c2csc(-c3ccc(O)cc3)n2)cc1,test_scaffolds
Nc1cccc(-c2nc(-c3cccc(O)c3)cs2)c1,test_scaffolds
Nc1cccc(-c2nc(-c3ccc(O)cc3)cs2)c1,test_scaffolds
Nc1cccc(-c2nc(-c3ccccc3O)cs2)c1,test_scaffolds
Cn1ncc(C#N)c1NCc1csc2ccccc12,test_scaffolds
Cc1ccc(CNC(=O)C(N)c2ccccc2)cc1C,test_scaffolds
Cc1cccc(CNC(=O)C(N)c2ccccc2)c1C,test_scaffolds
Cc1cc(C)cc(CNC(=O)C(N)c2ccccc2)c1,test_scaffolds
Cc1cccc(C)c1CNC(=O)C(N)c1ccccc1,test_scaffolds
Cc1ccc(C(N)C(=O)NCc2ccccc2C)cc1,test_scaffolds
Cc1ccc(CNC(=O)C(N)c2ccc(C)cc2)cc1,test_scaffolds
Cc1ccc(C(N)C(=O)NCc2cccc(C)c2)cc1,test_scaffolds
CCc1ccc(C(N)C(=O)NCc2ccccc2)cc1,test_scaffolds
Cc1ccccc1CNC(=O)C(N)c1ccccc1C,test_scaffolds
Cc1ccc(CNC(=O)C(N)c2ccccc2C)cc1,test_scaffolds
Cc1cccc(CNC(=O)C(N)c2ccccc2C)c1,test_scaffolds
Cc1cccc(C(N)C(=O)NCc2ccccc2C)c1,test_scaffolds
Cc1ccc(CNC(=O)C(N)c2cccc(C)c2)cc1,test_scaffolds
Cc1cccc(CNC(=O)C(N)c2cccc(C)c2)c1,test_scaffolds
Cc1ccc(C(N)C(=O)NCc2ccccc2)cc1C,test_scaffolds
Cc1ccc(C)c(C(N)C(=O)NCc2ccccc2)c1,test_scaffolds
Cc1cc(C)cc(C(N)C(=O)NCc2ccccc2)c1,test_scaffolds
Cc1cccc(C)c1C(N)C(=O)NCc1ccccc1,test_scaffolds
Cc1cccc(C(N)C(=O)NCc2ccccc2)c1C,test_scaffolds
CC(=O)N1CCC(c2nc(C)c(CCO)s2)CC1,test_scaffolds
COc1cc(CNc2cc(C)no2)cc(Cl)c1O,test_scaffolds
COCC(N)c1nc(-c2cccc(Cl)c2)cs1,test_scaffolds
COCC(N)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
COCC(N)c1nc(-c2ccccc2Cl)cs1,test_scaffolds
CC(O)C(N)c1nc(-c2cccc(Cl)c2)cs1,test_scaffolds
CC(O)C(N)c1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
CC(O)C(N)c1nc(-c2ccccc2Cl)cs1,test_scaffolds
FC(F)(F)Oc1ccc(CNc2ncccn2)cc1,test_scaffolds
FC(F)(F)Oc1cccc(CNc2ncccn2)c1,test_scaffolds
Oc1ccc(CNc2ncccn2)cc1C(F)(F)F,test_scaffolds
NC(C(=O)NCc1ccco1)c1cccc2cc[nH]c12,test_scaffolds
Cc1ccccc1CNC(=O)C(N)c1ccc(N)cc1,test_scaffolds
Cc1ccc(CNC(=O)C(N)c2ccc(N)cc2)cc1,test_scaffolds
Cc1cccc(CNC(=O)C(N)c2ccc(N)cc2)c1,test_scaffolds
NC(c1ccc2[nH]ccc2c1)c1nc2c(s1)CCC2,test_scaffolds
Cc1ccnc(NCc2ccc(F)c(Cl)c2F)n1,test_scaffolds
Clc1cnccc1CNc1ccc2ncccc2c1,test_scaffolds
Clc1cnccc1CNc1cccc2cccnc12,test_scaffolds
COCC(N)c1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
COCC(N)c1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
COCC(N)c1nc(-c2cc(F)cc(F)c2)cs1,test_scaffolds
CC(O)C(N)c1nc(-c2cc(F)ccc2F)cs1,test_scaffolds
CC(O)C(N)c1nc(-c2ccc(F)c(F)c2)cs1,test_scaffolds
CC(O)C(N)c1nc(-c2cc(F)cc(F)c2)cs1,test_scaffolds
NC(CO)c1nc(-c2cccc3ccccc23)cs1,test_scaffolds
C#CCC(N)c1nc(-c2c(C)cc(C)cc2C)cs1,test_scaffolds
C#CCC(N)c1nc(-c2ccc(C(C)C)cc2)cs1,test_scaffolds
NC(CO)c1nc(-c2cc(Cl)ccc2O)cs1,test_scaffolds
NC(CO)c1nc(-c2ccc(O)cc2Cl)cs1,test_scaffolds
Nc1cccc(-c2nnc(C(=O)c3cccs3)o2)c1,test_scaffolds
C#CCC(N)c1nc(-c2ccc(OCC)cc2)cs1,test_scaffolds
Nc1cccc(-c2nnc(-c3cc(Cl)ccn3)o2)c1,test_scaffolds
Nc1cccc(-c2nnc(-c3ncccc3Cl)o2)c1,test_scaffolds
NC(CO)c1nc(-c2ccc(F)cc2Cl)cs1,test_scaffolds
NC(CO)c1nc(-c2cccc(F)c2Cl)cs1,test_scaffolds
NC(CO)c1nc(-c2cc(F)ccc2Cl)cs1,test_scaffolds
C#CCC(N)c1nc(-c2ccc(O)c(OC)c2)cs1,test_scaffolds
C#CCC(N)c1nc(-c2cc(OC)ccc2O)cs1,test_scaffolds
C#CCC(N)c1nc(-c2ccc(OC)cc2O)cs1,test_scaffolds
Cn1cc(NC(=O)NCC2(CN3CCOCC3)CCCCC2)cn1,test_scaffolds
NC(c1nnc(-c2cc[nH]c2)o1)c1cc(F)ccc1F,test_scaffolds
NC(c1nnc(-c2cc[nH]c2)o1)c1c(F)cccc1F,test_scaffolds
Nc1cccc(-c2nnc(-c3cccc4cc[nH]c34)o2)c1,test_scaffolds
C#CCC(N)c1nc(-c2c(O)cc(O)cc2O)cs1,test_scaffolds
C#CCC(N)c1nc(-c2cc(F)ccc2OC)cs1,test_scaffolds
COCC(N)c1nc(-c2c(C)cc(C)cc2C)cs1,test_scaffolds
COCC(N)c1nc(-c2ccc(C(C)C)cc2)cs1,test_scaffolds
CC(C)Cc1ccc(-c2csc(C(N)CO)n2)cc1,test_scaffolds
CC(C)(C)c1ccc(-c2csc(C(N)CO)n2)cc1,test_scaffolds
Cc1cc(C)c(-c2csc(C(N)C(C)O)n2)c(C)c1,test_scaffolds
CC(C)c1ccc(-c2csc(C(N)C(C)O)n2)cc1,test_scaffolds
COCCn1ccc(NC(=O)N2Cc3ccccc3N(C)CC2C)n1,test_scaffolds
CCC(CC)(CO)NC(=O)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
N#Cc1cc(F)ccc1NC(=O)N(CC(O)c1ccccc1)C1CC1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)[nH]1,test_scaffolds
Cc1c[nH]c(=NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)s1,test_scaffolds
Nc1nonc1-c1nnc(CSc2ncccn2)o1,test_scaffolds
Nc1cccc(-c2nnc(-c3n[nH]c4ccccc34)o2)c1,test_scaffolds
CC(C)N1CC(c2nnc(-c3nonc3N)o2)CC1=O,test_scaffolds
CCOc1ccc(-c2csc(C(N)COC)n2)cc1,test_scaffolds
CCOc1ccc(-c2csc(C(N)C(C)O)n2)cc1,test_scaffolds
C#CCC(N)c1nc(-c2cccc3ccccc23)cs1,test_scaffolds
C#CCC(N)c1nc(-c2cc(Cl)ccc2O)cs1,test_scaffolds
C#CCC(N)c1nc(-c2ccc(O)cc2Cl)cs1,test_scaffolds
Nc1cccc(-c2nnc(CCCc3ccccc3)o2)c1,test_scaffolds
Cc1cccc(CN(CC(N)=O)Cc2cccc(C)n2)n1,test_scaffolds
Fc1ccc2c(c1)C(CCc1ccccc1)NCC2,test_scaffolds
Fc1cccc2c1CCNC2CCc1ccccc1,test_scaffolds
Fc1cccc2c1CCNC2c1ccc2c(c1)CCO2,test_scaffolds
COc1cccc2c1C(c1ccc3[nH]ccc3c1)NCC2,test_scaffolds
CNS(=O)(=O)CC(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CNS(=O)(=O)CC(=O)N(Cc1ccco1)c1ccc(C)cc1,test_scaffolds
CNS(=O)(=O)CC(=O)N(Cc1ccco1)c1ccc(F)cc1,test_scaffolds
CNS(=O)(=O)CC(=O)NC1CCCC1c1ccc(Cl)cc1,test_scaffolds
c1ccc2c3c(ccc2c1)C(c1cncnc1)NCC3,test_scaffolds
COc1ccc2c(c1)C(c1ccc3[nH]ccc3c1)NCC2,test_scaffolds
Fc1cc(F)c2c(c1)C(CCc1ccccc1)NCC2,test_scaffolds
Fc1ccc(F)c2c1CCNC2CCc1ccccc1,test_scaffolds
Fc1ccc2c(c1F)C(CCc1ccccc1)NCC2,test_scaffolds
Fc1cc2c(cc1F)C(CCc1ccccc1)NCC2,test_scaffolds
Fc1cccc2c1C(CCc1ccccc1)NCC2,test_scaffolds
Fc1ccc2c(c1)CCNC2CCc1ccccc1,test_scaffolds
Fc1cccc2c1C(c1ccc3c(c1)CCO3)NCC2,test_scaffolds
Fc1cc(F)c2c(c1)CCNC2CCc1ccccc1,test_scaffolds
Oc1ccc2c(c1F)C(CCc1ccccc1)NCC2,test_scaffolds
O=c1ccc(C2NCCc3cc4c(cc32)OCO4)c[nH]1,test_scaffolds
c1ncc(C2NCCc3ccc4c(c32)OCO4)cn1,test_scaffolds
Oc1ccc(F)c2c1CCNC2CCc1ccccc1,test_scaffolds
Oc1cc(F)c2c(c1)C(CCc1ccccc1)NCC2,test_scaffolds
Nc1cc(F)cc2c1CCNC2CCc1ccccc1,test_scaffolds
Cc1ccsc1CNC(=O)N1CCC(OCC2CCCO2)CC1,test_scaffolds
c1cc(C2NCCc3cc4c(cc32)OCC4)ccn1,test_scaffolds
N#Cc1cccc(C2NCCc3cc4c(cc32)OCC4)c1,test_scaffolds
N#Cc1ccc(C2NCCc3cc4c(cc32)OCC4)cc1,test_scaffolds
N#Cc1ccccc1C1NCCc2cc3c(cc21)OCC3,test_scaffolds
N#Cc1cccc(C2NCCc3cc4cc[nH]c4cc32)c1,test_scaffolds
N#Cc1ccc(C2NCCc3cc4cc[nH]c4cc32)cc1,test_scaffolds
N#Cc1ccccc1C1NCCc2cc3cc[nH]c3cc21,test_scaffolds
COc1cccc(C2NCCc3cc4[nH]ccc4cc32)n1,test_scaffolds
Oc1c(F)ccc2c1CCNC2CCc1ccccc1,test_scaffolds
COc1ccc2c(c1O)CCNC2Cc1cccs1,test_scaffolds
Oc1ccc(C=CC2NCCc3cc(O)ccc32)cc1,test_scaffolds
Oc1cccc(C=CC2NCCc3cc(O)ccc32)c1,test_scaffolds
Oc1ccc2c(c1)CCNC2C=Cc1ccccc1F,test_scaffolds
Oc1ccc2c(c1)CCNC2C=Cc1ccccc1O,test_scaffolds
Oc1ccc2c(c1)CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
Oc1ccc2c(c1)CCNC2c1cnc2ccccc2c1,test_scaffolds
O=C(c1ccccc1)C1NCCc2cc(O)ccc21,test_scaffolds
Oc1ccc2c(c1)CCNC2C(O)Cc1ccccc1,test_scaffolds
O=C(c1ccccc1)C1NCCc2cccc(Cl)c21,test_scaffolds
O=C(c1ccccc1)C1NCCc2cc(Cl)ccc21,test_scaffolds
Cc1ccc2c(c1)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
Cc1ccc2c(c1)C(C(=O)c1ccccc1)NCC2,test_scaffolds
Cc1ccc2c(c1)C(C(O)Cc1ccccc1)NCC2,test_scaffolds
Oc1ccc(C=CC2NCCc3ccc(O)cc32)cc1,test_scaffolds
Oc1cccc(C=CC2NCCc3ccc(O)cc32)c1,test_scaffolds
Oc1ccc2c(c1)C(C=Cc1ccccc1F)NCC2,test_scaffolds
Oc1ccc2c(c1)C(C=Cc1ccccc1O)NCC2,test_scaffolds
Oc1ccc2c(c1)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
Oc1ccc2c(c1)C(c1cnc3ccccc3c1)NCC2,test_scaffolds
O=C(c1ccccc1)C1NCCc2ccc(O)cc21,test_scaffolds
Oc1ccc2c(c1)C(C(O)Cc1ccccc1)NCC2,test_scaffolds
Oc1ccc(CCC2NCCc3ccc(F)cc32)cc1,test_scaffolds
Fc1ccc2c(c1)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
Fc1ccc2c(c1)C(c1cnc3ccccc3c1)NCC2,test_scaffolds
O=C(c1ccccc1)C1NCCc2ccc(F)cc21,test_scaffolds
OC(Cc1ccccc1)C1NCCc2ccc(F)cc21,test_scaffolds
Fc1ccc2c(c1)C(CCc1ccccc1F)NCC2,test_scaffolds
Oc1ccc(CCC2NCCc3c(F)cccc32)cc1,test_scaffolds
Fc1cccc2c1CCNC2c1cnc2ccccc2c1,test_scaffolds
O=C(c1ccccc1)C1NCCc2c(F)cccc21,test_scaffolds
OC(Cc1ccccc1)C1NCCc2c(F)cccc21,test_scaffolds
Fc1ccccc1CCC1NCCc2c(F)cccc21,test_scaffolds
CCc1ccc2c(c1)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
COc1cccc2c1CCNC2C(=O)c1ccccc1,test_scaffolds
COc1cccc2c1CCNC2Cc1cccs1,test_scaffolds
COc1cccc2c1C(C(=O)c1ccccc1)NCC2,test_scaffolds
COc1ccc2c(c1)CCNC2C(=O)c1ccccc1,test_scaffolds
COc1cccc2c1C(Cc1cccs1)NCC2,test_scaffolds
COc1ccc2c(c1)CCNC2Cc1cccs1,test_scaffolds
O=C(c1ccccc1)C1NCCc2c(O)cc(O)cc21,test_scaffolds
Oc1cc(O)c2c(c1)C(Cc1cccs1)NCC2,test_scaffolds
O=C(c1ccccc1)C1NCCc2ccc(Cl)cc21,test_scaffolds
O=C(c1ccccc1)C1NCCc2c(Cl)cccc21,test_scaffolds
O=C1CC(C2NCCc3c2ccc2ccccc32)C1,test_scaffolds
CC(NC(=O)N1CCC(c2nc[nH]n2)CC1)c1cccc(Cl)c1,test_scaffolds
c1ccc2c(c1)CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
CC1CN(C)c2ccccc2CN1C(=O)NCCNC(=O)C1CC1,test_scaffolds
COc1ccc2c(c1)C(C(=O)c1ccccc1)NCC2,test_scaffolds
COc1ccc(C)cc1C(C)NC(=O)N1CCC(c2nc[nH]n2)CC1,test_scaffolds
COc1ccc2c(c1)C(Cc1cccs1)NCC2,test_scaffolds
c1cc(C2NCCc3ccc4c(c32)OCCO4)n[nH]1,test_scaffolds
Oc1ccc(C=CC2NCCc3c(O)cccc32)cc1,test_scaffolds
Oc1cccc(C=CC2NCCc3c(O)cccc32)c1,test_scaffolds
Oc1cccc2c1CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
Oc1cccc2c1CCNC2c1cnc2ccccc2c1,test_scaffolds
O=C(c1ccccc1)C1NCCc2c(O)cccc21,test_scaffolds
Oc1cccc2c1CCNC2C(O)Cc1ccccc1,test_scaffolds
COc1c(O)ccc2c1C(Cc1cccs1)NCC2,test_scaffolds
COc1cc(O)c2c(c1)C(Cc1cccs1)NCC2,test_scaffolds
Cc1ccc(Oc2ccc3c(c2)C(CO)NCC3)cc1,test_scaffolds
Cc1ccc(Oc2ccc3c(c2)C(CC#N)NCC3)cc1,test_scaffolds
OCC1NCCc2ccc(Oc3ccc(F)cc3)cc21,test_scaffolds
OCC1NCCc2ccc(Oc3ccccc3)cc21,test_scaffolds
N#CCC1NCCc2ccc(Oc3ccccc3)cc21,test_scaffolds
Cc1cc(C)c(CNC(=O)N2CCC(c3nc[nH]n3)CC2)c(C)c1,test_scaffolds
CCOc1ccc(CNC(=O)N2CCC(c3nc[nH]n3)CC2)cc1C,test_scaffolds
Cc1nc2n(n1)CCCC2NC(=O)NCCN(C)CC(F)(F)F,test_scaffolds
O=C(c1ccccc1)C1NCCc2c(F)cc(F)cc21,test_scaffolds
O=C(c1ccccc1)C1NCCc2c(F)ccc(F)c21,test_scaffolds
O=C(c1ccccc1)C1NCCc2ccc(F)c(F)c21,test_scaffolds
O=C(c1ccccc1)C1NCCc2cc(F)c(F)cc21,test_scaffolds
Oc1ccc(CCC2NCCc3cccc(F)c32)cc1,test_scaffolds
Oc1ccc(CCC2NCCc3cc(F)ccc32)cc1,test_scaffolds
Fc1ccc2c(c1)CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
Fc1cccc2c1C(c1cnc3ccccc3c1)NCC2,test_scaffolds
Fc1ccc2c(c1)CCNC2c1cnc2ccccc2c1,test_scaffolds
O=C(c1ccccc1)C1NCCc2cccc(F)c21,test_scaffolds
O=C(c1ccccc1)C1NCCc2cc(F)ccc21,test_scaffolds
OC(Cc1ccccc1)C1NCCc2cccc(F)c21,test_scaffolds
OC(Cc1ccccc1)C1NCCc2cc(F)ccc21,test_scaffolds
Fc1ccccc1CCC1NCCc2cccc(F)c21,test_scaffolds
Fc1ccc2c(c1)CCNC2CCc1ccccc1F,test_scaffolds
Cc1cccc2c1CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
Cc1cccc2c1CCNC2C(=O)c1ccccc1,test_scaffolds
Cc1cccc2c1CCNC2C(O)Cc1ccccc1,test_scaffolds
Cc1cccc2c1C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
Cc1ccc2c(c1)CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
Cc1cccc2c1C(C(=O)c1ccccc1)NCC2,test_scaffolds
Cc1ccc2c(c1)CCNC2C(=O)c1ccccc1,test_scaffolds
Cc1cccc2c1C(C(O)Cc1ccccc1)NCC2,test_scaffolds
Cc1ccc2c(c1)CCNC2C(O)Cc1ccccc1,test_scaffolds
Cc1nn(C)cc1C(C)NC(=O)N1Cc2ccccc2N(C)CC1C,test_scaffolds
Cc1nc2n(n1)CCCC2NC(=O)NC(C)C(C)Oc1ccccc1,test_scaffolds
Cc1nc2n(n1)CCCC2NC(=O)NC1CCCC(C2CC2)C1,test_scaffolds
Cc1cc(C(C)NC(=O)N2CCC(c3nc[nH]n3)CC2)cc(C)c1F,test_scaffolds
CCOC(=O)c1csc(Nc2ccc3c(c2)OCO3)n1,test_scaffolds
Cn1cc(C#N)cc1C(=O)Oc1ccc(OCc2ccncc2)cc1,test_scaffolds
CCCC(=O)N1CCC(OC(=O)c2occc2Br)CC1,test_scaffolds
Cn1cc(C#N)cc1C(=O)OCCCn1nnc(-c2ccccc2)n1,test_scaffolds
Cc1nnc2ccc(C(=O)OC3(C4CC4)CC3)cn12,test_scaffolds
O=C(OC1(C2CC2)CC1)c1ccc(-n2cncn2)cc1,test_scaffolds
Cc1nc(C)n(-c2ccc(C(=O)OC3(C4CC4)CC3)cc2)n1,test_scaffolds
CC(C)C(C#N)NC(=O)C1CSc2ccccc21,test_scaffolds
Cc1ncsc1C(=O)OC(C)Cn1cccn1,test_scaffolds
C#Cc1cccc(NC(=O)c2cnc3sccn3c2=O)c1,test_scaffolds
CC(=CC(=O)OCC(=O)N1CCCCCC1)C1CC1,test_scaffolds
CC(=O)Nc1ccccc1CNC(=O)N(C)Cc1ccccc1,test_scaffolds
CC(=O)Nc1nc(C(=O)N2CCCC2c2noc(C3CC3)n2)cs1,test_scaffolds
CC(=O)Nc1nnc(SCC(=O)NCC2CCCCC2)s1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NC(CC(C)(C)C)c2ccccc2)c1,test_scaffolds
CC(=O)c1cc(C(=O)OCc2csc(N(C)C3CC3)n2)n(C)c1,test_scaffolds
CCc1nc(C(=O)N2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c[nH]1,test_scaffolds
CCc1noc(C)c1C(=O)N(CC(=O)OC)c1cccc(F)c1,test_scaffolds
C#Cc1cccc(NC(=O)c2c(CC)noc2C)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cc(NC(C)=O)ccc1F,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(C(=O)N(C)C)c1,test_scaffolds
CCc1oc(C(=O)OC)cc1CN1CCCN(c2nccs2)CC1,test_scaffolds
CCc1nc(C)ncc1C(=O)N1CCc2sccc2C1,test_scaffolds
CCc1n[nH]c(=O)c(CNC(=O)NCCN2CCOCC2)c1CC,test_scaffolds
CCc1n[nH]c(=O)c(CNC(=O)c2cc(C)c(C)s2)c1CC,test_scaffolds
CCc1ocnc1C(=O)N1CC(CC)C(N2CCOCC2)C1,test_scaffolds
CCc1ocnc1C(=O)Nc1nc(-c2ccc3c(c2)COC3)cs1,test_scaffolds
CCc1nn(CC(O)c2cc(F)ccc2F)c(=O)c(C#N)c1CC,test_scaffolds
CCc1cc(=O)n2nc(N3CCN(CC(O)CC)CC3)sc2n1,test_scaffolds
CCc1cc(NC(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)nc(C)n1,test_scaffolds
CCc1cc(N(CCO)CC2CC2)nc(-c2ccncc2)n1,test_scaffolds
CCc1ccc(C(=O)NCCc2ccc(C)nc2)cc1,test_scaffolds
CCc1ccc(C(=O)N2CCC(C)(C(=O)OC)C2)o1,test_scaffolds
CCc1ccc(C(=O)c2ccc(NC(=O)C3CN(C)CCO3)cc2)o1,test_scaffolds
CCc1ccc(C(COC)NC(=O)N2CCC(n3cncn3)CC2)o1,test_scaffolds
Fc1cc(NCc2ccco2)ccc1Br,test_scaffolds
CCc1cccc(C(=O)N(C)Cc2csc(C(C)OC)n2)c1O,test_scaffolds
CCc1cnc(CN(C)C(=O)NCc2ccc(OC)c(C)c2)s1,test_scaffolds
CCc1cnc(NC(=O)N2CCN(c3nc(C)ns3)CC2)s1,test_scaffolds
CCc1n[nH]c(C2CN(C(=O)C3CC(=O)N(CC4CC4)C3)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(C(=O)C3CCN(C(C)=O)CC3)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(C(=O)CCc3ccccn3)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(C(=O)c3ccc(CNC(C)=O)o3)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(C(=O)c3ccc[nH]c3=O)CCO2)n1,test_scaffolds
CCOc1cc(C(=O)N2CCOC(c3nc(CC)n[nH]3)C2)ccn1,test_scaffolds
CCc1n[nH]c(C2CN(C(=O)c3ccncc3F)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(CC(=O)Nc3c(C)n[nH]c3C)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(CC(=O)Nc3nccs3)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(CCCOc3ccc(C#N)cc3)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(CCCOc3ccc(F)cc3)CCO2)n1,test_scaffolds
CCc1nc(CN(C)c2nc(C)cc(C)c2C#N)cs1,test_scaffolds
CCc1nc(C(=O)NC2CCOCC2)nn1-c1ccccc1Cl,test_scaffolds
CCc1nc(CN2CCCN(Cc3cscn3)CC2)no1,test_scaffolds
CCc1noc(CN2CC3OCCN(Cc4ccccc4)C3C2)n1,test_scaffolds
CCc1noc(-c2cc(Cl)ccc2NC(=O)Cc2ccon2)n1,test_scaffolds
CCc1nsc(SC2CCN(C(C)C)C2=O)n1,test_scaffolds
CCc1nc2cc(NC(=O)C3OCCC3C)ccc2o1,test_scaffolds
CCNc1nc(C)c(C(=O)N(C)Cc2cnc(CC)s2)s1,test_scaffolds
CCc1nn2c(=O)cc(COC(=O)C3(C)CCCC3)nc2s1,test_scaffolds
CCn1nc(C(=O)N2CCOC3(CCCC3)C2)ccc1=O,test_scaffolds
CCOc1ccc(NC(=O)Nc2c(C)nn(CC)c2C)cc1C,test_scaffolds
CCn1c(C)cc(C(=O)N2CCN(c3ccccc3O)CC2)c1C,test_scaffolds
CCn1c(COc2ccccc2NC(C)=O)nc2cc(F)ccc21,test_scaffolds
CCn1cc(NC(=O)c2cn(CC(C)C)c3ccccc23)ccc1=O,test_scaffolds
CCn1cc(NC(=O)COc2ccc(Cl)c3cccnc23)cn1,test_scaffolds
CCn1cc(S(=O)(=O)N2CC(O)CC2C(=O)OC)cn1,test_scaffolds
CCn1ccnc1CN1CCC(N(Cc2ncc(C)o2)C(C)=O)C1,test_scaffolds
C=CCOc1ccccc1C(=O)N1CCC(c2nncn2CC)CC1,test_scaffolds
CCn1cnnc1CNC(=O)Nc1cc(-c2ccccc2)ns1,test_scaffolds
CN(C(=O)Cn1ccc2ccccc21)S(=O)(=O)Cc1ccccc1,test_scaffolds
CN(C)C(=O)N1CCC(c2nc(-c3cc4ccccc4o3)no2)CC1,test_scaffolds
CN(C)C(=O)c1ccc(F)c(NC(=O)N(CC(F)F)C2CC2)c1,test_scaffolds
CN(C)C(C(=O)NC1CC1c1cccc(F)c1)c1ccccc1,test_scaffolds
CN(C)c1ncccc1C(=O)Nc1ccc2[nH]ncc2c1,test_scaffolds
CN(C)c1ccc(C(F)(F)F)cc1NCc1ccoc1,test_scaffolds
CN(C)c1ccccc1N(C)Cc1nnc(C2CCC2)o1,test_scaffolds
C#CCOc1ccc(NC(=O)N(C)C2CCC(CO)CC2)cc1,test_scaffolds
CN(CC(=O)N1CCN(C2CCCC2O)CC1)S(C)(=O)=O,test_scaffolds
COCCCNC(=O)CN(C)c1ccc2ccc(F)cc2n1,test_scaffolds
COC(=O)N(C)CC(=O)Nc1sccc1C(=O)NC1CC1,test_scaffolds
COCC(O)CN(C)c1ccc2ccc(F)cc2n1,test_scaffolds
CN(CC1CC1)S(=O)(=O)c1ccc(S(=O)(=O)C(F)F)cc1,test_scaffolds
CN(CC1CCCO1)C(=O)NCc1ccnc(OC2CCCC2)c1,test_scaffolds
CN(CC1CCOC1)c1nc2ccccc2c(=O)[nH]1,test_scaffolds
CN(CCC#N)C(=O)CN1CCn2c(nnc2C2CC2)C1,test_scaffolds
CN(CCNS(C)(=O)=O)c1ccc2ccc(F)cc2n1,test_scaffolds
CN(CCOc1cccc(Cl)c1)C(=O)c1cc2c([nH]c1=O)CCC2,test_scaffolds
CN(CCc1ccccn1)C(=O)CNc1c(Cl)cccc1C#N,test_scaffolds
COc1ccc(C(=O)N(C)CCn2cccn2)c(Br)c1,test_scaffolds
COc1ccc(C(=O)N(C)CCn2cccn2)c(OC)c1,test_scaffolds
COC(=O)c1ccc(N(C)Cc2cc(Br)cs2)nn1,test_scaffolds
COc1ccc(CN(C)C(=O)Nc2cccc3cccnc23)cc1O,test_scaffolds
CC(C#N)(NC(=O)c1cccc(CN2CCCC2=O)c1)C1CC1,test_scaffolds
CC(Sc1cc(C#N)ccn1)C(=O)C(C#N)c1nc2ccccc2[nH]1,test_scaffolds
COc1ccnc(N(C)Cc2ccccc2OC(F)(F)F)n1,test_scaffolds
CN(Cc1ccncc1)c1ncccc1S(N)(=O)=O,test_scaffolds
CN(Cc1nc(-c2cccnc2)no1)C(=O)Nc1nccs1,test_scaffolds
CN(Cc1nc2ccccc2s1)C(=O)Cc1n[nH]c2ccccc12,test_scaffolds
COc1ccc(N(C)C(=O)Cn2ccc3ccccc32)cc1OC,test_scaffolds
COC(=O)N(C)c1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
CN(C(=O)c1cccc2ncccc12)c1ccccc1S(C)(=O)=O,test_scaffolds
CN(C(=O)c1ccncc1F)c1cccnc1N1CCCC1,test_scaffolds
COc1ccnc(N(C)C(=O)c2ccc(-n3cccn3)cc2)n1,test_scaffolds
CN1CC(NC(=O)c2csc(-c3ccco3)n2)CC1=O,test_scaffolds
CN1CC(c2nc(CCc3ccccc3)no2)CC1=O,test_scaffolds
CN1CCN(S(=O)(=O)N2CCCC2)Cc2ccccc21,test_scaffolds
CN1CCN(c2nccn3cnnc23)Cc2ccccc21,test_scaffolds
CN1CCN(C(=O)C2CC=CC2)c2cc(F)ccc21,test_scaffolds
CNC(=O)c1ccc(CNC(=O)N(C)Cc2cccc(O)c2)cc1,test_scaffolds
CNC(=O)c1cccc(NC(=O)Nc2cnn(CCOC)c2)n1,test_scaffolds
CNC(=O)c1cccc(NCCNC(=O)C2CCCCC2)n1,test_scaffolds
CNS(=O)(=O)CC(=O)N1CCC(c2cc3ccccc3[nH]2)CC1,test_scaffolds
COC(=O)C(O)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1,test_scaffolds
COC(=O)CC1CN(CCc2ccccn2)CCO1,test_scaffolds
COC(=O)CC1CN(Cc2sccc2Br)CCO1,test_scaffolds
CC(C(=O)N1CC=C(c2ccc(O)cc2)CC1)n1cnc2ccccc21,test_scaffolds
CSc1ccc(OC(C)C(=O)N2CCC(OC(C)=O)CC2)cc1,test_scaffolds
CC(C(=O)N1CCCC1)N1CCN(C(=O)CCc2ccccn2)CC1,test_scaffolds
COC(=O)CN(C(=O)Cc1cccc(F)c1)C1CCCC1,test_scaffolds
COC(=O)N1CCCN(C(=O)c2cccc3cccnc23)CC1,test_scaffolds
COC(=O)C1CC(O)CN1S(=O)(=O)c1cc(F)ccc1F,test_scaffolds
COC(=O)C1CC(O)CN1Cc1ccncc1Cl,test_scaffolds
COC(=O)c1ncccc1N1CCN(C(=O)CN2CCOCC2)CC1,test_scaffolds
COC(=O)c1c(C2CC2)csc1NC(=O)c1ccoc1,test_scaffolds
COC(=O)c1ccc(NC(=O)NC2CC2)cc1F,test_scaffolds
COC(=O)c1ccc(N2CCC(C(O)c3ccccc3)CC2)nn1,test_scaffolds
COC(=O)c1cnc(C=Cc2cnc(-c3ccccn3)s2)s1,test_scaffolds
COC(C(=O)NCCc1noc(-c2ccccn2)n1)c1ccccc1,test_scaffolds
COC1CCCCC1OC(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
COCC(NC(=O)NC1CCc2c(F)cccc21)c1ccco1,test_scaffolds
COCCN(CC(F)(F)F)C(=O)c1ccc2ccc(Cl)cc2n1,test_scaffolds
COCCc1noc(-c2cc(-c3cc(F)ccc3F)no2)n1,test_scaffolds
COCCc1noc(-c2cc(-c3ccccc3)no2)n1,test_scaffolds
COCCc1nnc(SCCN2CCCc3ccccc32)n1N,test_scaffolds
COCCn1cc(NC(=O)Nc2cc(-c3ccccc3)on2)cn1,test_scaffolds
COCc1cc(=O)n(Cc2ccccc2OCC(F)(F)F)cn1,test_scaffolds
COCc1ccc(S(=O)(=O)CC2CCCCO2)cc1,test_scaffolds
COCc1nc(C(=O)N2CCCC2c2noc(C3CC3)n2)cs1,test_scaffolds
COc1ncccc1C(=O)N1CCC(c2c[nH]c3ncccc23)CC1,test_scaffolds
COc1nc(C(=O)NCc2ccc3ccccc3n2)cc2ccccc12,test_scaffolds
COc1cc(NC(=O)N(CCC#N)C2CC2)ccc1Br,test_scaffolds
CC(NS(C)(=O)=O)C(=O)N1CCN(C2CCCC2O)CC1,test_scaffolds
CC(OC(=O)C1CCCC1)C(=O)N1CCN(c2ccccc2O)CC1,test_scaffolds
CC(NC(=O)C1CCC1)C(=O)N1CCc2sccc2C1,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3ccccc3)on2)c(OC)c1,test_scaffolds
COc1ccc(-c2nc3cc(OC)c(OC)cc3c(=O)[nH]2)c(OC)c1,test_scaffolds
COc1c(NC(=O)Nc2ccc(F)cc2F)c(C)nn1C,test_scaffolds
COc1c(NC(=O)Nc2cc(Cl)ccc2N(C)C)c(C)nn1C,test_scaffolds
COc1ccc(C(O)CNC(=O)Cc2n[nH]c3ccccc23)cc1,test_scaffolds
CC(C)c1ocnc1C(=O)OCCNc1ncnc2ccccc12,test_scaffolds
COc1ccc(CN(C(=O)C2CCOCC2)c2ccncc2)cc1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3ccncc3Cl)CC2)cc1,test_scaffolds
COc1ccc(COCC(=O)N2CCN(C3CCCC3O)CC2)cc1,test_scaffolds
COc1ccc(-c2n[nH]cc2CNc2ccc(OC)nc2)cc1,test_scaffolds
C#CCN1CCN(C(=O)CCCc2ccc(OC)c(F)c2)CC1,test_scaffolds
COc1ccc(CCCC(=O)Nc2ccc(C#N)cn2)cc1F,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3ccccc3)on2)cc1F,test_scaffolds
Cc1cccc(C(=O)OCCNc2ncnc3ccccc23)n1,test_scaffolds
COc1ccc(Cc2noc(Cn3ccc(=O)[nH]c3=O)n2)cc1OC,test_scaffolds
COc1ccc(Cc2noc(-c3cscn3)n2)cc1OC,test_scaffolds
CC(Oc1ccccc1C#N)C(=O)NCC(=O)Nc1ccccn1,test_scaffolds
CC(Oc1cccc(Cl)c1)C(=O)NCCc1ccncc1,test_scaffolds
COc1cccc(C(CO)NC(=O)c2cc(C#N)c[nH]2)c1,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)Cn2nc3n(c2=O)CCCC3)CC1,test_scaffolds
CS(=O)(=O)N1CCN(C(C#N)c2c(F)cccc2Cl)CC1,test_scaffolds
CS(=O)(=O)NC1CCCC1c1ccc(Cl)cc1,test_scaffolds
CS(=O)(=O)NC1CCCC1c1ccc(F)cc1,test_scaffolds
CS(=O)(=O)NCCC(=O)N1CCN(C2CCCC2O)CC1,test_scaffolds
CS(=O)(=O)NCCCNC(=O)c1cc2c(s1)CCC2,test_scaffolds
CS(=O)(=O)NCc1ccc(C(=O)NCc2ccc3c(c2)CCC3)o1,test_scaffolds
CS(=O)(=O)c1c(Cl)cccc1NC(=O)N1CCC2(CCC2)C1,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)NCCc2ccc(O)cc2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(-c2noc(-c3cccc4[nH]ccc34)n2)cc1,test_scaffolds
CS(=O)c1ccc(NC(=O)NCCc2cc(F)cc(F)c2)cc1,test_scaffolds
CS(=O)c1ccc(NC(=O)NCCc2cccc(F)c2)cc1F,test_scaffolds
CS(=O)c1nncn1CC(=O)c1ccc(Br)cc1,test_scaffolds
CCN(C(=O)NCc1ccccn1)C1CCN(c2ccccc2)C1=O,test_scaffolds
CSc1ccc(NC(=O)N(CCCCO)C2CC2)cc1F,test_scaffolds
O=S(=O)(CC1CCCCO1)c1cccc(F)c1,test_scaffolds
CC(=O)c1cccc(NC(=O)CN2CC(C)OC(C(N)=O)C2)c1,test_scaffolds
Cc1nc(-c2cccc(C(=O)Nc3cccc(C(=O)N(C)C)c3)c2)n[nH]1,test_scaffolds
O=S(=O)(NCCCCn1cnnc1)c1cccc2ccccc12,test_scaffolds
c1cncc(C(CNCc2cccc3cn[nH]c23)N2CCOCC2)c1,test_scaffolds
CC(C(=O)NCc1ccco1)N1CCc2c(nc(C3CC3)n2C)C1,test_scaffolds
Cc1c(NC(=O)c2ccnn2C)c(=O)n(-c2ccccc2)n1C,test_scaffolds
Cc1nn(C(C)C)c(C)c1NC(=O)CCc1ccccc1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)OC(C)C(=O)N1c2ccccc2CC1C,test_scaffolds
Cc1nn(C)c(C)c1C(OC(=O)c1ccncc1F)C(F)(F)F,test_scaffolds
Cc1nn(C)c(C)c1C(OC(=O)c1cscn1)C(F)(F)F,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)NCc1cccc2c1OCCCO2,test_scaffolds
Cc1nn(C)c(C)c1CCNC(=O)c1cc(F)c(F)c(F)c1F,test_scaffolds
Cc1nn(C)c(C)c1OC(=O)Cc1cccs1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Oc2c(C)nn(C)c2C)cc1,test_scaffolds
COc1cccc(C(=O)Oc2c(C)nn(C)c2C)c1,test_scaffolds
COc1c(NC(=O)Nc2ccnn2C2CCCCC2)c(C)nn1C,test_scaffolds
CC(=O)Nc1c(C)nn(C)c1Oc1cccc(F)c1,test_scaffolds
Cc1nn(C)c(Oc2cccc(F)c2)c1NC(=O)CC(C)C,test_scaffolds
Cc1nn(C)c(Oc2cccc(F)c2)c1NC(=O)c1cccnc1,test_scaffolds
Cc1nn(C)c(Oc2cccnc2)c1NC(=O)CC(C)C,test_scaffolds
Cc1nn(C)c(Oc2cccnc2)c1NC(=O)CCc1ccccc1,test_scaffolds
Cc1nn(C)c(Oc2cccnc2)c1NC(=O)c1ccnn1C,test_scaffolds
Cc1nc(CCNCc2cnc(C)n2-c2ccccc2)cs1,test_scaffolds
O=S(=O)(Cc1ccon1)N1CCc2cnccc21,test_scaffolds
Cc1nc2ccnn2c(C)c1CCC(=O)N1CCN(CCO)CC1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)CN1CCOC(c2nc(C(C)C)n[nH]2)C1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)NC(C)c1cccc(N2CCCC2)c1,test_scaffolds
Cc1noc(C)c1C(C)C(=O)Nc1nc2n(c1C#N)CCS2,test_scaffolds
Cc1noc(C)c1C(C)NS(=O)(=O)N1CCCC1c1ccco1,test_scaffolds
Cc1noc(C)c1CN(C)S(=O)(=O)N1CCCC1c1ccco1,test_scaffolds
COC(=O)C1CN(Cc2c(C)noc2C)CC(C)O1,test_scaffolds
Cc1noc(C)c1CNS(=O)(=O)N1CCCC1c1ccco1,test_scaffolds
Cc1noc(C)c1NC(=O)c1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1noc(C)c1NC(=O)c1cccc(C(F)(F)F)c1,test_scaffolds
Cc1noc(C)c1NC(=O)c1ccccc1C(F)(F)F,test_scaffolds
COc1ccc(CNc2c(C)noc2C)cc1OC,test_scaffolds
Cc1noc(N)c1C(=O)OCc1sc2ccccc2c1Cl,test_scaffolds
Cc1nc2cc(F)ccc2cc1C(=O)N1CCC(O)C1,test_scaffolds
Cc1[nH]ccc1C(=O)N1CCCN(C(=O)CCc2ccccc2)CC1,test_scaffolds
Cc1[nH]ccc1C(=O)NC1(CNC(=O)OC(C)(C)C)CCCC1,test_scaffolds
COC(=O)C1CCCCCC1NC(=O)c1cc[nH]c1C,test_scaffolds
Cc1[nH]ccc1C(=O)NCCCCN1CC(C)OC(C)C1,test_scaffolds
COc1ccc(COC(=O)c2cccnc2C)cc1,test_scaffolds
Cc1nn(C)cc1NC(=O)Nc1ccccc1OC(F)(F)F,test_scaffolds
CNS(=O)(=O)c1ccc(NCCCc2cn[nH]c2C)nc1,test_scaffolds
Cc1nc(C(C)Nc2ccc(-c3nc(C)c(C)c(=O)[nH]3)cn2)cs1,test_scaffolds
Cc1oc(-c2ccccc2)nc1C(=O)Nc1cc(C#N)cn1C(C)(C)C,test_scaffolds
Cc1oc(-c2cccs2)nc1C(=O)N(C)c1ccc(C(N)=O)cc1,test_scaffolds
Cc1sc(CCNS(=O)(=O)c2c[nH]cn2)nc1-c1ccccc1,test_scaffolds
Cc1nc(CNC(=O)C2CCCOC2)oc1-c1ccc(Cl)cc1,test_scaffolds
Cc1nc(C)c(C(=O)NCc2nc(C)c(-c3ccc(Cl)cc3)o2)o1,test_scaffolds
Cc1nc(CNc2cc(C(F)(F)F)nc3ncnn23)oc1C,test_scaffolds
Cc1sc(-n2cccc2)c(C(=O)Oc2cccc(C(N)=O)c2)c1C,test_scaffolds
Cc1nc(C)c(C(=O)OCC2CCN(CC(F)(F)F)CC2)s1,test_scaffolds
Cc1nc(C)c(CNC(=O)NCC2CN3CCCC3CO2)s1,test_scaffolds
CC(=O)Nc1cccc(C(C)NC(=O)NCc2nc(C)c(C)s2)c1,test_scaffolds
Cc1nc2ccc(NC(=O)NCc3nc(C)c(C)s3)cc2o1,test_scaffolds
COCCn1ccc2cc(NC(=O)c3scnc3C)ccc21,test_scaffolds
COc1ccc(Cl)cc1NCCC(=O)Nc1scnc1C,test_scaffolds
Cc1noc2nc(-c3ccco3)cc(-c3nc(-c4ccccn4)no3)c12,test_scaffolds
COc1cc(F)cc(NC(=O)Nc2cnc3c(c2)c(C)nn3C)c1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)N(C)C(C)c3cccc(Cl)c3)cc12,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)NC1(C#N)CCOCC1,test_scaffolds
Cc1nc(COC(=O)c2c(C)c3ccccc3oc2=O)sc1C,test_scaffolds
Cc1occc1C(=O)NC(C)c1ccc(-n2c(C)c[nH]c2=O)cc1,test_scaffolds
Cn1ccnc1C(=O)N1CCc2cc(Cl)cc(Cl)c2C1,test_scaffolds
Cc1ccsc1CN(C)C(=O)c1ncccc1OCC(F)(F)F,test_scaffolds
Cc1cc(C)c(CNC(=O)C2CC(=O)N(c3ccccc3)C2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)CCc2ccccn2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2cncc3ccccc23)c(=O)[nH]1,test_scaffolds
COC(=O)C1CC(O)CN1S(=O)(=O)c1c(C)c(C)cc(C)c1C,test_scaffolds
Cc1cc(OCC(=O)N2CC(C)OC(C)C2)c(C#N)c(C)n1,test_scaffolds
Cc1cc(Cl)c(NC(=O)N(C)CCC(C)O)c2cccnc12,test_scaffolds
Cc1cc(O)c(C(C)C)cc1NC(=O)CCCNC(=O)C1CC1,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2noc(C3CC3)n2)c(C)n1C1CC1,test_scaffolds
Cc1cc(C(=O)NCC2COC(C)(C)O2)c(C)n1Cc1ccccn1,test_scaffolds
Cc1cc(C(C)C(=O)N2CCCC2c2noc(C3CC3)n2)c(C)o1,test_scaffolds
Cc1cc(-c2nc(C3CC3)no2)c2ccc(F)cc2n1,test_scaffolds
Cc1cc(C(=O)N(C)c2ccccc2C#N)c2ccccc2n1,test_scaffolds
Cc1cc(C)cc(-n2nc(C)cc2NC(=O)C2CCOCC2)c1,test_scaffolds
Cc1cc(F)cc2c(=O)c(C(=O)N3CCNC(=O)C3C(C)C)c[nH]c12,test_scaffolds
Cn1ncnc1CN(CCc1ccccc1)c1ccc(O)cc1,test_scaffolds
Cc1cc(-n2cccc2)ccc1C(=O)N(C)Cc1ccccn1,test_scaffolds
C#CCOc1ccc(N(C)C(=O)c2ccc(-n3cncn3)cc2C)cc1,test_scaffolds
Cc1cc(-n2cncn2)ccc1C(=O)OC1(C2CC2)CC1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NCCc2ccc(F)cc2C)cc1,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)NCCc2ccc(F)cc2C)cc1,test_scaffolds
CNC(=O)c1cccc(NC(=O)NCCc2ccc(F)cc2C)c1C,test_scaffolds
Cc1cc(CNC(=O)NCc2coc(-c3cccs3)n2)ccc1F,test_scaffolds
Cc1cc(C(=O)N2CCN(CCO)CC2)ccc1N1CCNC1=O,test_scaffolds
COc1cccc(C(=O)N(C2CC2)C2Cc3ccccc3C2)n1,test_scaffolds
CC(OCC1CCCCO1)C(=O)OC1CCCCC1=O,test_scaffolds
Cc1cc(C)n(CC(=O)N2CCCC2c2noc(C3CC3)n2)n1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)CN(C)S(C)(=O)=O)CC2)n1,test_scaffolds
Cc1cc(NC(=O)C2CCOCC2)n(-c2ccc(Cl)cc2)n1,test_scaffolds
Cc1cc(NC(=O)C2CCOCC2)n(-c2ccccc2F)n1,test_scaffolds
CN(C)C(=O)C(C)(C)NC(=O)c1ccc2ccc(Cl)cc2n1,test_scaffolds
Cc1cc(C)n2ncc(-c3noc(C4CCOc5ccccc54)n3)c2n1,test_scaffolds
Cc1cc(C)n2ncc(-c3noc(-c4cc(C5CC5)[nH]n4)n3)c2n1,test_scaffolds
Cc1cc(C2CCCN(C(=O)CC3C=CCC3)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)COc3cc(F)ccc3F)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)COc3ccc(F)cc3F)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)COc3cccc(F)c3)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)COc3ccccc3F)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)Cc3ccn(C(C)C)n3)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(C(=O)c3cc(C)oc3C)C2)n[nH]1,test_scaffolds
COCc1cc(C(=O)N2CCCC(c3cc(C)[nH]n3)C2)c(C)o1,test_scaffolds
Cc1cc(C2CCCN(C(=O)c3ccoc3)C2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN(Cc3sc(C)nc3C)C2)n[nH]1,test_scaffolds
COCc1nc(CN2CCCC(c3cc(C)[nH]n3)C2)cs1,test_scaffolds
CC(=O)N(C)c1nc(CN2CCCC(c3cc(C)[nH]n3)C2)cs1,test_scaffolds
Cc1cc(C)nc(SCC(=O)N2CCC(OCC(C)C)CC2)n1,test_scaffolds
Cc1cc(C)c2c(C)c(C(=O)Nc3cccnc3N(C)C)sc2n1,test_scaffolds
CS(=O)c1ccccc1NC(=O)CC1OCCc2ccccc21,test_scaffolds
Cc1cc(C(=O)N2Cc3ccccc3N(C)CC2C)no1,test_scaffolds
Cc1cc(C(=O)NC(C)c2cc(F)ccc2N2CCC(O)CC2)no1,test_scaffolds
Cc1cc(CC(=O)N2CCCSc3ccc(Cl)cc32)no1,test_scaffolds
Cc1cc(C)c(C(=O)N2CCC(CNC(=O)OC(C)(C)C)CC2)o1,test_scaffolds
COC(=O)c1oc(CSc2cn[nH]n2)cc1C,test_scaffolds
Cc1cc(C(=O)N2CC(C)(C)Sc3ccccc32)on1,test_scaffolds
Cc1cc(NC(=O)C(C)N2CCOC(c3nc(C(C)C)n[nH]3)C2)on1,test_scaffolds
Cc1cc(NC(=O)N(C)C(C)c2cccnc2)sn1,test_scaffolds
Cc1cc(NC(=O)N2CCN(c3nccs3)CC2)sn1,test_scaffolds
Cc1cc2ccccc2n1CC(=O)OCc1cnn(-c2ccccc2)n1,test_scaffolds
CCn1c(C2CCCN2CCn2cccn2)nc2ccccc21,test_scaffolds
CCn1c(C2CCCN2CCS(N)(=O)=O)nc2ccccc21,test_scaffolds
O=c1cc(CN2CCc3cc(Cl)cc(Cl)c3C2)[nH]c2ccnn12,test_scaffolds
NC(=O)CC1CCCN(C(=O)NC2CCN(CC(F)(F)F)C2)C1,test_scaffolds
O=C(CCC1CCCO1)N1CCCC1c1noc(C2CC2)n1,test_scaffolds
Nc1nsc(N2CCN(S(=O)(=O)C3CC3)CC2)n1,test_scaffolds
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)C2CCOC2)CC1,test_scaffolds
O=C(CN1CCn2c(nnc2C2CC2)C1)NCC(F)(F)F,test_scaffolds
O=C(CCN1CCn2c(nnc2C2CC2)C1)N1CCOCC1,test_scaffolds
NC(=O)CC1CCN(C(=O)NCCC2CC3CCC2C3)CC1,test_scaffolds
O=C(CN1CCn2c(nnc2C2CC2)C1)NCCC1=CCCCC1,test_scaffolds
COc1ccc(OC)c(CN2CCN(C(C)C(F)(F)F)CC2)c1,test_scaffolds
CC(C)(C#N)C(=O)NCCOc1ccc2ccccc2n1,test_scaffolds
Cc1ccc(Sc2ncccc2C(=O)OCCO)c(C)c1,test_scaffolds
Cc1ccc(C)c(C2CCCN2C(=O)c2nccnc2N)c1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)NCc2ccon2)c(Cl)c1,test_scaffolds
NC(=O)c1cccc(CNC(=O)N2CCc3c(F)ccc(F)c3C2)c1,test_scaffolds
Cc1ccc(C)c(OCC(=O)N2CCCC(c3cc(C)[nH]n3)C2)c1,test_scaffolds
Cc1ccc(C)c(OCC(O)CN2CCOC(c3nc(C)n[nH]3)C2)c1,test_scaffolds
COCC(=O)NCc1ccc(C)cc1OCC1CC1,test_scaffolds
Cc1ccc(CNC(=O)c2ccoc2C)c(OCC2CCOC2)c1,test_scaffolds
Cc1ccc(O)c(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1,test_scaffolds
Cc1ccc(OCc2ccc(Cl)c3cccnc23)c(CO)n1,test_scaffolds
COc1nc(C)ccc1CNC(=O)c1ccc(-c2noc(C)n2)cc1,test_scaffolds
Cc1ccc(C(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C)C2CC2)cc1,test_scaffolds
N#Cc1cccc(CNC(=O)N2CCc3c(F)ccc(F)c3C2)c1,test_scaffolds
Cc1ccc(NC(=O)NCC2COC(C)(C)O2)cc1,test_scaffolds
Cc1ccc(NC(=O)Nc2ccc(-c3nnc(C)o3)cc2)cc1,test_scaffolds
CN(C)c1nc2cc(NC(=O)CNC(=O)CC(C)(C)C)ccc2o1,test_scaffolds
Cn1cc(CC2CCN(C(=O)NCCCC(C)(C)C)C2)cn1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2cc(-c3ccc(C)cc3)no2)n1,test_scaffolds
COCCc1noc(-c2cc(-c3ccc(C)cc3)no2)n1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)c3ccncc3)CC2)cc1C,test_scaffolds
Cc1ccc(NC(=O)CN2CC(C)OC(C(N)=O)C2)cc1C,test_scaffolds
NC(=O)C1CCC(CNC(=O)c2ccc3ccc(Cl)cc3n2)CC1,test_scaffolds
CC(=O)Nc1cc(C(=O)N(C2CCCC2)C2CC2)ccc1C,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)NCCc2ccc(F)cc2C)c1,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)NCc2ncc(C(C)(C)C)o2)c1,test_scaffolds
COc1c(NC(=O)Nc2cc(C(F)(F)F)ccc2C)c(C)nn1C,test_scaffolds
CC(CC#N)NC(=O)c1ccc2ccc(Cl)cc2n1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OC(=O)c1cn2ccccc2n1,test_scaffolds
COc1cc(CC(=O)NC2CCCC2(C)CO)ccc1C,test_scaffolds
COc1cc(-c2noc(CN3CCOC(C)C3)n2)ccc1C,test_scaffolds
Cc1ccc(CC(=O)N2CCOC(c3nc(C)n[nH]3)C2)cn1,test_scaffolds
Cc1ccc(CC(=O)N2CCOC(c3nc(C(C)C)n[nH]3)C2)cn1,test_scaffolds
Cc1ccc(CCNC(=O)c2c(F)cccc2NC(N)=O)cn1,test_scaffolds
Cc1ccc(C)n1-c1c(C(=O)N=c2sccn2C)cnn1C,test_scaffolds
Cc1ccc(CNc2ccc(OCC(F)(F)F)nc2)nc1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)c2ccc3sccc3c2)nc1,test_scaffolds
Cc1ccc(N2CCCC2COC(=O)c2ccccc2)nn1,test_scaffolds
COCc1ccccc1C(=O)OCC1CCCN1c1ccc(C)nn1,test_scaffolds
Cc1ccc(N2CCCN(C(=O)c3ccc(F)cc3)CC2)nn1,test_scaffolds
COCc1ccccc1C(=O)N1CCCN(c2ccc(C)nn2)CC1,test_scaffolds
Cc1cc(C2CCCN(C(=O)c3ccc(C)o3)C2)n[nH]1,test_scaffolds
COCC(NC(=O)NC(C)c1csc(C)n1)c1ccc(C)o1,test_scaffolds
Cc1ccc(C2CCCCCN2C(=O)CCc2nc(C3CC3)no2)o1,test_scaffolds
Cc1ccc(C2CCCN2S(=O)(=O)NCc2c(C)noc2C)o1,test_scaffolds
Cc1ccc(C2COCCN2C(=O)c2ccc(-c3cnco3)cc2)o1,test_scaffolds
COc1cc2c(=O)[nH]c(-c3ccc(C)o3)nc2cc1OC(F)F,test_scaffolds
COc1ccc(NC(=O)NC2CN(C(=O)OC(C)(C)C)C2)cn1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2O)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCC(O)C2)CC1,test_scaffolds
Cc1ccc(-c2cc(NC(=O)C(C)NC(=O)C3CCC3)[nH]n2)s1,test_scaffolds
Cc1ccc(-c2ccc(=O)n(CC(=O)c3c[nH]c4ccccc34)n2)s1,test_scaffolds
Cn1nc(C(=O)N2CCc3cc(Cl)cc(Cl)c3C2)ccc1=O,test_scaffolds
Cc1ccc2n1CCN(C(=O)c1ccc(-n3cncn3)c(F)c1)C2C,test_scaffolds
Cc1cccc(CC(=O)Nc2ccnc3ccnn23)c1,test_scaffolds
Cc1cccc(CS(=O)(=O)N2CCC(OCC(C)C)CC2)c1,test_scaffolds
Cc1cccc(N2CCN(S(=O)(=O)c3cnc(C)s3)CC2)c1,test_scaffolds
Cc1cccc(NC(=O)NCCc2n[nH]c(C)n2)c1,test_scaffolds
Cc1cccc(Oc2ccc(NC(=O)CCc3nc[nH]n3)cc2)c1,test_scaffolds
COCCn1nc(C)c(NC(=O)Nc2cccc(C)c2Cl)c1C,test_scaffolds
Cc1cccc(C)c1OCC(C)NC(=O)c1cc(C2CC2)on1,test_scaffolds
Cc1cccc2c(N3CCC(C(N)=O)C3)c(C#N)cnc12,test_scaffolds
Cc1ccccc1C(NC(=O)N1CCCC(CC(N)=O)C1)C1CC1,test_scaffolds
Cc1ccccc1C(O)CN1CCN(C(=O)c2ccccc2O)CC1,test_scaffolds
CC(C)(C)OC(=O)NCCNC(=O)c1cc2c(s1)CCC2,test_scaffolds
CC(C)(C)Oc1ccc(C(=O)NCc2n[nH]c(=O)[nH]2)cc1,test_scaffolds
CC(C)(C)Sc1ccc(NC(=O)NCCc2nc[nH]n2)cc1,test_scaffolds
O=C(c1cscn1)N(CC1CC1)c1ccccc1,test_scaffolds
O=C(c1cccc(-n2cccn2)n1)N(CC1CC1)c1ccccc1,test_scaffolds
Cc1ccccc1CS(=O)(=O)NCC1CCCC1O,test_scaffolds
C=CCn1nnnc1SCc1noc(Cc2ccccc2C)n1,test_scaffolds
Cc1ccccc1Cc1nnn(Cc2nnc(Cc3ccccc3)o2)n1,test_scaffolds
COC(=O)NCC(=O)N(CC1CCC1)c1ccccc1,test_scaffolds
Cc1ccccc1-c1cc(C(=O)N2CCN(CCO)CC2)[nH]n1,test_scaffolds
Cc1ccccc1-c1cc(NC(=O)c2ccccn2)n(CCO)n1,test_scaffolds
COC(=O)C1CCCN1Cc1noc(-c2ccccc2C)n1,test_scaffolds
Cc1cccnc1CNC(=O)C1CC(=O)N(C)C1c1cccnc1,test_scaffolds
Cc1ccn(-c2ccc(NC(C)c3ccc(-n4cncn4)cc3)nn2)n1,test_scaffolds
Cc1ccnc(NS(=O)(=O)Cc2ccc(F)cc2)c1,test_scaffolds
Cc1ccoc1C(=O)NCc1ccc(-n2ccnc2C)c(F)c1,test_scaffolds
CCC1(CNC(=O)C2CCCN2C(=O)c2ccco2)CCC1,test_scaffolds
CCC1(CNC(=O)Cc2csc(NC(=O)c3ccco3)n2)CCC1,test_scaffolds
CCC1(CNC(=O)c2cn(CC(=O)N3CCCC3)nn2)CCC1,test_scaffolds
COc1ccc(OCC(=O)NCc2sccc2C)cc1F,test_scaffolds
Cc1cnc(C(=O)OC(C)c2nc3cc(Cl)ccc3s2)cn1,test_scaffolds
Cc1cnc(CN2CCOC(CN(C)c3cccnn3)C2)cn1,test_scaffolds
Cc1cnc(CN2CCOC(CNc3cccnn3)C2)cn1,test_scaffolds
COC(C(=O)Nc1ncc(C)cn1)c1ccccc1,test_scaffolds
COc1cccc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)n1,test_scaffolds
CC(=O)N(Cc1ncc(C)o1)C1CCN(Cc2nccn2C)C1,test_scaffolds
Cc1cnc(C(Nc2ccc3nnc(C)n3n2)C2CC2)s1,test_scaffolds
Cc1nc(C(NC(=O)Nc2ncc(C)s2)c2ccccc2F)no1,test_scaffolds
Cc1cnn(CC(=O)N2CCCC2c2noc(C3CC3)n2)c1,test_scaffolds
Cc1cnn(CC2CCCCN2C(=O)C2(C)CCOCC2)c1,test_scaffolds
Cc1cnn(CCCNC(=O)N2CC(C)OC(c3ccsc3)C2)c1,test_scaffolds
Cc1cnn(-c2cccc(N(C)Cc3ccc4c(c3)OCO4)n2)c1,test_scaffolds
Cc1csc(C2NC(=O)c3c(Cl)cccc3N2)n1,test_scaffolds
Cc1csc(CCCNC(=O)N2CCC(Cc3cnn(C)c3)C2)n1,test_scaffolds
Cc1csc(CCCNc2ccc(S(N)(=O)=O)cc2C#N)n1,test_scaffolds
Cc1n[nH]c(C2CN(C(=O)Cc3cccnc3)CCO2)n1,test_scaffolds
CC(=O)NCc1ccc(C(=O)N2CCOC(c3nc(C)n[nH]3)C2)o1,test_scaffolds
Cc1n[nH]c(C2CN(CC(O)COc3ccccc3F)CCO2)n1,test_scaffolds
COC(=O)CC(NC(=O)c1nc(C)n2c1CCCC2)c1ccccc1,test_scaffolds
Cc1nc(C(=O)N2CCCC2c2noc(C3CC3)n2)cs1,test_scaffolds
Cc1nc(C(C)NC(=O)N(C)Cc2cc3ccccc3o2)cs1,test_scaffolds
Cc1nc(C(=O)N(C)CCc2ccncc2)nn1-c1ccc(F)cc1,test_scaffolds
CC(=O)N(Cc1noc(C)n1)C1CCN(CC(=O)NCC2CC2)C1,test_scaffolds
CC(=O)N(Cc1noc(C)n1)C1CCN(Cc2cnc(C)s2)C1,test_scaffolds
Cc1nc(CSc2nc(C=Cc3ccccc3)n[nH]2)no1,test_scaffolds
Cc1nc(Cc2noc(Cn3nnc(-c4ccccc4)n3)n2)no1,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)NCc2ncc(C(C)(C)C)o2)c1,test_scaffolds
COCc1csc(NC(=O)NCc2ncc(C(C)(C)C)o2)n1,test_scaffolds
CC(C)(C)c1csc(C2CCCCN2C(=O)C2CCC(=O)N2)n1,test_scaffolds
Cc1noc(C2CCCN(C(=O)C3C4CC5CC(C4)CC3C5)C2)n1,test_scaffolds
Cc1noc(CCCC(=O)N(C)c2ccc3c(c2)CCO3)n1,test_scaffolds
Cc1noc(CN2CCN(Cc3nnnn3C(C)C)CC2)n1,test_scaffolds
Cc1noc(-c2ccnc(NC3CC(=O)N(Cc4ccccc4)C3)c2)n1,test_scaffolds
COc1ccc(C(NC(=O)c2ccc3c(c2)nc(C)n3C)C2CC2)cc1,test_scaffolds
Cc1nc2ccc(NC(=O)NCC(C)(O)c3cnn(C)c3)cc2s1,test_scaffolds
Cc1ncc(Cl)c(C(=O)N2CCCC2c2noc(C3CC3)n2)n1,test_scaffolds
Cc1nccc(C(=O)N2CCCC2c2noc(C3CC3)n2)n1,test_scaffolds
COCCC1(CNC(=O)NCc2ccnc(C)n2)CCC1,test_scaffolds
COCC(NC(=O)Nc1ccc(-c2nnc(C)o2)cc1)c1ccco1,test_scaffolds
COc1ccc(NC(=O)Nc2ccc(-c3nnc(C)o3)cc2)cc1,test_scaffolds
COCc1cccc(NC(=O)Nc2ccc(-c3nnc(C)o3)cc2)c1,test_scaffolds
CSc1cccc(NC(=O)Nc2ccc(-c3nnc(C)o3)cc2)c1,test_scaffolds
COC1CCC(OC(=O)c2cccc(-c3nnc(C)o3)c2)CC1,test_scaffolds
Cc1nnc2ccc(NCCc3coc(-c4ccc(F)cc4)n3)nn12,test_scaffolds
CC(=O)Nc1nc(CNc2ccc(F)c(-n3nnnc3C)c2)cs1,test_scaffolds
Cn1nc(CC(=O)OCC(=O)NC2CC2)c2ccccc2c1=O,test_scaffolds
Cn1nc(C(=O)N2CCOC3(CCCC3)C2)ccc1=O,test_scaffolds
Cn1c(=O)ccn(CC(=O)N2CCN(C3CCCC3O)CC2)c1=O,test_scaffolds
Cn1c(COC(=O)C=C(C2CC2)C2CC2)cc(=O)n(C)c1=O,test_scaffolds
Cn1nccc1C(=O)NCCCc1cc(N)n(-c2ccccc2)n1,test_scaffolds
Cn1nccc1C(=O)Nc1cc(-c2ccoc2)nn1-c1ccccc1,test_scaffolds
CN(Cc1ncnn1C)C(=O)NCC1(c2cccs2)CCCCC1,test_scaffolds
Cn1ncnc1CNC(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1,test_scaffolds
Cn1c(=O)[nH]c2cc(C(=O)NC3CCC4(CC3)OCCO4)ccc21,test_scaffolds
Cn1nnc2cc(C(=O)N3CCCC3c3noc(C4CC4)n3)ccc21,test_scaffolds
Cn1c2ccccc2n2c(SCc3cc(=O)c(O)co3)nnc12,test_scaffolds
CN(Cc1ccccn1)Cc1nc2ccccc2n1C,test_scaffolds
Cn1cc(C2NC3(CCCC3)C(=O)N2CC2CC2)c(=O)n(C)c1=O,test_scaffolds
Cn1cc(C(=O)NC2CCCC2)c(-c2cccnc2)n1,test_scaffolds
Cn1cc(NC(=O)NC(c2nccs2)C2CC2)cc(Cl)c1=O,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)NCCCC1CCCC1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)OCc1cc2ccccc2o1,test_scaffolds
CN(Cc1cc(Cl)cn1C)C(=O)NCCc1cccc(C(N)=O)c1,test_scaffolds
CN(Cc1cc(Br)cn1C)C(=O)c1cc(C2CC2)[nH]n1,test_scaffolds
Cn1cc(NC(=O)C2c3ccccc3Oc3ccccc32)ccc1=O,test_scaffolds
Cn1cc(NC(=O)COc2ccc(Cl)c3ccccc23)ccc1=O,test_scaffolds
Cn1cc(NC(=O)c2occc2COc2ccccc2)ccc1=O,test_scaffolds
Cn1cc(C(=O)N2CCN(CC(F)(F)F)c3ccccc32)cn1,test_scaffolds
Cn1cc(CC2CCN(C(=O)NCCC(=O)NC3CCCC3)C2)cn1,test_scaffolds
Cn1cc(CC2CCN(C(=O)NCc3cc4ccccc4[nH]3)C2)cn1,test_scaffolds
Cn1cc(CCC(=O)Nc2nnc(CC3CCCCC3)s2)cn1,test_scaffolds
Cn1cc(NC(=O)Nc2cc(-c3ccccc3)on2)cn1,test_scaffolds
Cn1ccc(C(=O)Nc2ccc(-c3ccccc3)cn2)cc1=O,test_scaffolds
Cn1cccc1C1CCCCN1C(=O)NCCOc1cccnc1,test_scaffolds
CC(C)(C)c1nnc(CN2CCCOc3ccccc32)o1,test_scaffolds
CC(C)(C)c1nnc(NC(=O)c2ccc(CNC(N)=O)cc2)s1,test_scaffolds
CCN(Cc1ccccn1)C(=O)Nc1cccc(Cn2cnnc2)c1,test_scaffolds
O=C(NCCCN1CCOCC1)c1c(O)cc(Cl)cc1Cl,test_scaffolds
O=C(CCOC1CCOCC1)N1CCCc2cc(Cl)cc(F)c21,test_scaffolds
O=C(NCCc1cc(F)cc2c1OCOC2)c1cc2c(s1)CCC2,test_scaffolds
O=c1c2cc(Br)cc(F)c2ncn1Cc1cscn1,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,test_scaffolds
O=C(Nc1cc(F)cc(Br)c1)N(CCCCO)C1CC1,test_scaffolds
O=C(NC1CCC(CO)CC1)c1ccc(N2CCOCC2)cc1,test_scaffolds
O=C(CCc1nc(C2CC2)no1)Nc1cnn(CC2CCCO2)c1,test_scaffolds
O=C(NCCC12CC3CC(CC(C3)C1)C2)Nc1cn[nH]c1,test_scaffolds
FC(F)(F)c1cnc(N2CCN(C3CCOC3)CC2)c(Cl)c1,test_scaffolds
N#CCCN(C(=O)c1cc2c([nH]c1=O)CCC2)C1CC1,test_scaffolds
NC(=O)c1cc2c([nH]c1=O)CCCC2NC(=O)CC(C1CC1)C1CC1,test_scaffolds
O=C(COC(=O)c1cc[nH]c(=O)c1)NCCC1=CCCCC1,test_scaffolds
O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccnc2ccnn12,test_scaffolds
Nc1ncncc1CNC(=O)Nc1cc(Cl)ccc1Cl,test_scaffolds
N#Cc1ccc(NC(=O)CN2CCOCC2)cc1Cl,test_scaffolds
NC(=O)c1ccc(NC(=O)N(CC(F)F)C2CC2)cc1F,test_scaffolds
Nc1ncncc1CNC(=O)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
Fc1ccc2nc(-c3ccc(-n4cncn4)c(F)c3)[nH]c2c1,test_scaffolds
Brc1cccc(-c2noc(Cn3cc(C4CC4)nn3)n2)c1,test_scaffolds
N#Cc1cccc(CS(=O)(=O)NCC2CCCC2O)c1,test_scaffolds
CN1CCOC(C(=O)N2CCc3cc(Cl)cc(Cl)c3C2)C1,test_scaffolds
Clc1cccc(C2(c3nc(C4CCOC4)no3)CC2)c1,test_scaffolds
O=C(Cc1cccc(Cl)c1)Nc1ccnc2ccnn12,test_scaffolds
O=C(NCc1ccc(O)cc1)c1cc(-c2cccc(Cl)c2)on1,test_scaffolds
O=C(C1CCCO1)N(Cc1ccccc1)CC(O)c1ccco1,test_scaffolds
Cc1cc(C(=O)N(Cc2ccccc2)CC(O)c2ccco2)nn1C,test_scaffolds
O=C(Cn1ccnc1)NC1CCCOc2c1ccc1ccccc21,test_scaffolds
COC(C)(C)c1noc(-c2cc3ccccc3o2)n1,test_scaffolds
O=C(Nc1ccc(NC(=O)C2(c3cccc(F)c3)CC2)cn1)C1CC1,test_scaffolds
Fc1cccc(C2(c3nc(C4CCOC4)no3)CC2)c1,test_scaffolds
NC(=O)c1c[nH]c(C(=O)N(CCc2cccc(F)c2)C2CCCC2)c1,test_scaffolds
O=C(C1CC1c1ccco1)N(Cc1cccc(F)c1)C1CC1,test_scaffolds
O=C(Nc1cccc(F)c1)NC1(CCO)CCCCC1,test_scaffolds
NC(=O)c1cc(NC(=O)c2cccnc2Nc2cccc(F)c2)[nH]n1,test_scaffolds
NC(=O)Nc1cccc(C(=O)OCC2CC3CCC2C3)c1,test_scaffolds
Clc1ccc2nc(CNc3cccc(-c4nc[nH]n4)c3)cn2c1,test_scaffolds
O=C(Cc1cccc(O)c1)Nc1ccc(CN2CCOC2=O)cc1,test_scaffolds
O=C(Nc1nnc(C2CC2)s1)N(Cc1cccc(O)c1)C1CC1,test_scaffolds
O=C(c1cccc(OC2CCCC2)c1)N1CCC(N2CCOCC2)C1,test_scaffolds
N#Cc1cccc(OCCN2CCn3c(nnc3C3CC3)C2)c1,test_scaffolds
OCCCOC1CCN(c2ccc3ccc(F)cc3n2)CC1,test_scaffolds
N#Cc1ccc(NC(=O)NCc2cncnc2N)cc1,test_scaffolds
N#Cc1ccc(Oc2ccc(NC(=O)NCc3ccon3)cc2)cc1,test_scaffolds
Cc1ccc(C(C)C(=O)Nc2cnccc2SCCCO)s1,test_scaffolds
Fc1ccc(C2(c3nc(C4CCOC4)no3)CC2)cc1,test_scaffolds
O=C(NCCc1ccc(O)cc1)Nc1cc(F)cc(F)c1,test_scaffolds
NC(=O)c1ccc(NC(=O)NCCc2ccc(O)cc2)cc1Cl,test_scaffolds
O=C(CN1CCCS1(=O)=O)Nc1ccc(OC2CCCC2)cc1,test_scaffolds
O=C(Cc1cccc(O)c1)NCc1c(F)cccc1OC(F)F,test_scaffolds
CC(C)C(O)CNC(=O)c1ccccc1OCC1CC1,test_scaffolds
O=C(Nc1ccc(N2CCCC2=O)cc1)NC1(CCO)CCOCC1,test_scaffolds
O=C(NCCn1cccc1)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
O=C(Nc1ccc(-c2csnn2)cc1)NC1C=CC(CO)C1,test_scaffolds
O=c1c2ccsc2ncn1Cc1cn(-c2ccc(Cl)cc2)nn1,test_scaffolds
c1cncc(CN(CC2CCCO2)c2ccc3nccnc3n2)c1,test_scaffolds
O=C(N1CCCC1)N(Cc1cccnc1)c1ccc(F)cc1,test_scaffolds
O=C(CNC(=O)c1ccc(-c2cscn2)cc1)Nc1cccnc1,test_scaffolds
O=S(=O)(c1cccnc1)N(CCC(F)(F)F)C1CCC1,test_scaffolds
O=C(Nc1ccc(OS(=O)(=O)c2cccnc2)cc1)c1ccco1,test_scaffolds
O=C(NCc1cc2c([nH]c1=O)CCC2)c1cc(-c2cccnc2)on1,test_scaffolds
OC1CN(c2cc(C(F)(F)F)nc(-c3cccnc3)n2)C1,test_scaffolds
O=C(c1cccc(-c2nc(C3CCOC3)no2)n1)N1CCCC1,test_scaffolds
OCCN(CCO)c1ccc2cc(Br)ccc2n1,test_scaffolds
c1coc(C2CC2c2nc(-c3cnccn3)no2)c1,test_scaffolds
O=S(=O)(N1CCCC1c1ccco1)N1CCCOC2CCCC21,test_scaffolds
O=C(c1ncncc1Cl)N(Cc1ccc(O)cc1)Cc1ccco1,test_scaffolds
O=C(NCCn1cccc1)NCc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
CC(C)(C)c1nc(CNC(=O)NCCn2cccc2)cs1,test_scaffolds
O=c1oc(-c2ccco2)nn1Cc1cn(-c2ccc(Cl)cc2)nn1,test_scaffolds
O=C(NC(c1cccs1)C1CCCC1)C1CC(=O)N(C2CC2)C1,test_scaffolds
O=C(NC(c1ccc2c(c1)CCCC2)c1cccs1)c1ncccn1,test_scaffolds
Brc1ccc2[nH]c(-c3ccccn3)nc2c1,test_scaffolds
O=C(NCCn1cccc1)NC(c1ccncc1)c1ccc(F)cc1,test_scaffolds
O=C(CCCc1cccs1)N1CCCC1c1noc(C2CC2)n1,test_scaffolds
O=S(=O)(Cc1ccon1)NCc1cccs1,test_scaffolds
Fc1ccc2oc(CSc3nnnn3Cc3cccs3)nc2c1,test_scaffolds
O=C1CN(S(=O)(=O)c2cccs2)C2CCCCC2N1,test_scaffolds
O=S(=O)(Cc1ccon1)c1nnc(-c2cccs2)n1C1CC1,test_scaffolds
O=C(Cc1c[nH]c2ncccc12)N1CCCc2c(F)ccc(F)c21,test_scaffolds
O=c1[nH]c(Cc2c[nH]c3ncccc23)nc2cc(F)c(F)cc12,test_scaffolds
O=c1[nH]c(Cc2c[nH]c3ncccc23)nc2ccc(Cl)cc12,test_scaffolds
O=c1[nH]c(Cc2c[nH]c3ncccc23)nc2cc(C(F)(F)F)ccc12,test_scaffolds
O=C(c1ccc2c(c1)CCCC2)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
O=C(c1ccc2[nH]nnc2c1)N1CCCC1c1noc(C2CC2)n1,test_scaffolds
CNC(=O)C(CC(C)C)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=S(=O)(NCc1ccc2c(c1)CCC2)c1ccc2c(c1)CCC2,test_scaffolds
O=C1Nc2cc(Cl)ccc2SC1Cc1nc(C2CC2)no1,test_scaffolds
O=C(c1cc[nH]n1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1,test_scaffolds
Fc1ccc2oc(CSc3nnnn3CC3CCCO3)nc2c1,test_scaffolds
O=C1CCc2cc(NC(=O)C3CC(=O)N(C4CCCC4)C3)ccc2N1,test_scaffolds
O=C(COCC(F)(F)F)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
COCCn1ccc(NS(=O)(=O)c2cccc3ccccc23)n1,test_scaffolds
CC1CC(=O)Nc2ccccc2N1C(=O)CN(C)c1ncccc1F,test_scaffolds
O=C(NCCc1ccccc1F)C1CCN(c2ncccc2F)CC1,test_scaffolds
CN(CCCOc1ccc(S(C)(=O)=O)cc1)c1ncccc1F,test_scaffolds
COc1cccc(CC(=O)N2CCN(c3ncccc3F)CC2)c1,test_scaffolds
CN(CCCOc1cccc(S(C)(=O)=O)c1)c1ncccc1F,test_scaffolds
CC(C(=O)N1CCCCCC1)N1CCN(c2ncccc2F)CC1,test_scaffolds
Clc1cnc(N2CCOC3CCCCC32)nc1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)N1CCC(O)CC1,test_scaffolds
CCc1nc(CC)n(Cc2nc(-c3ccsc3)no2)n1,test_scaffolds
CCc1nc(CC)n(CC(=O)N2CCOCC2)n1,test_scaffolds
O=C(Oc1ccc(N2CCCC2=O)cc1)c1cccc2cccnc12,test_scaffolds
O=C(c1cccc2cn[nH]c12)N1CCCC1c1noc(C2CC2)n1,test_scaffolds
CN(C)C(=O)c1cc(NCC(=O)NCc2ccco2)ccc1F,test_scaffolds
N#Cc1ccccc1OCCN1CCn2c(nnc2C2CC2)C1,test_scaffolds
O=C(c1ccccc1O)N1CCN(CC(O)c2cccc(F)c2)CC1,test_scaffolds
NC(=O)CSc1ccccc1NCc1noc(-c2ccsc2)n1,test_scaffolds
CN(C)C(=O)Cc1ccccc1NCc1noc(-c2ccsc2)n1,test_scaffolds
Fc1ccccc1C1(c2nc(C3CCOC3)no2)CC1,test_scaffolds
O=C(NCc1ccncc1)C1CC1c1ccccc1F,test_scaffolds
O=C(Nc1ccc(-n2cncn2)cc1)c1ccccc1Cn1cccn1,test_scaffolds
Cc1oc(S(=O)(=O)N(C)C)cc1-c1nc(C2CCCCC2)no1,test_scaffolds
CC(C)CC(OC(=O)c1cccc(-n2cccn2)n1)c1ccccn1,test_scaffolds
CC(C)c1cc(-c2nc(-c3cnccn3)no2)n(C)n1,test_scaffolds
Fc1ccc(CCc2nc(-c3cnccn3)no2)cc1,test_scaffolds
O=C(CCc1ncc(-c2ccccc2F)o1)NCCn1ncnn1,test_scaffolds
O=C(Nc1nc(-c2ccccc2F)n[nH]1)c1ncncc1Cl,test_scaffolds
O=C(CCC(=O)c1ccccc1)NC1CCC(CO)CC1,test_scaffolds
O=C(Nc1c[nH]ccc1=O)c1ccccc1C(=O)c1ccccc1,test_scaffolds
Cc1cc(NC(=O)CN(C)C(=O)CCCc2cc(C)sc2C)no1,test_scaffolds
COc1ccc(CCCC(=O)N2CC(=O)Nc3ccccc32)cc1F,test_scaffolds
O=C(NC(CCO)c1ccccc1)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
O=C(COc1ccc(F)cc1)N(CC(O)c1ccccc1)C1CC1,test_scaffolds
O=C(NC(c1ccccc1)c1ccncc1)C1CC1c1ccco1,test_scaffolds
O=C(NC1CCN(C(=O)C2(c3ccccc3)CC2)CC1)C1CCC1,test_scaffolds
O=C(OCc1cccnc1)C1(c2ccccc2)CC1,test_scaffolds
c1ccc(C2(c3nc(C4CCOC4)no3)CC2)cc1,test_scaffolds
O=C(NCCc1ccco1)C1CC1c1ccccc1,test_scaffolds
O=C(Nc1ccc(C(=O)N2CCC(c3ccccc3)C2)cc1)C1CC1,test_scaffolds
O=C(CCN1CCOC(c2ccccc2)C1)N1CCOCC1,test_scaffolds
O=C(c1cc(C2CC2)on1)N1CCC(=Cc2ccccc2)CC1,test_scaffolds
O=C(NCC1(Cc2ccccc2)CCC1)c1c[nH]c(=O)cn1,test_scaffolds
O=C(CCOC1CCOCC1)N1CCCc2c(F)cc(F)cc21,test_scaffolds
O=C(CCOC1CCOCC1)N1CCCc2ccc(F)cc21,test_scaffolds
N#CC1(C(=O)N2CCC(OCCCc3ccccc3)C2)CCCC1,test_scaffolds
O=C(Cn1nnnc1CCCc1ccccc1)N1CCc2ccccc21,test_scaffolds
O=C(C1CCOCC1)N(CCc1ccccc1)C1CCOC1,test_scaffolds
O=C(c1ccsc1)N(Cc1ccccc1)CC(O)c1ccco1,test_scaffolds
NS(=O)(=O)N(Cc1ccccc1)CC(O)c1cccs1,test_scaffolds
O=C(c1ccco1)N(Cc1ccccc1)CC1(O)CCCC1,test_scaffolds
c1ccc(CN2CCOC(c3nc(C4CCOC4)no3)C2)cc1,test_scaffolds
N#CCn1nc2c(cc1=O)CN(C(=O)OCc1ccccc1)CC2,test_scaffolds
O=C(CCOC1CCOCC1)N1CCCc2cccc(Cl)c21,test_scaffolds
N#CC1(NC(=O)C2CC2c2ccc(OCc3ccccc3)cc2)CC1,test_scaffolds
O=C(NCc1nc(Cc2ccccc2)no1)C1CC2CCC1C2,test_scaffolds
O=C(Cc1noc(C2CC(=O)N(CC3CC3)C2)n1)NC1CCCCC1,test_scaffolds
O=C(COC1CCCCC1)N1CCCC1c1noc(C2CC2)n1,test_scaffolds
O=S(=O)(N1CCCC1)N1CCC2(CCCCC2)C1,test_scaffolds
O=C(CN1CCN(c2nnc(C3CC3)s2)CC1)N1CCCCCC1,test_scaffolds
O=c1sc2c(n1Cc1noc(C3CC3)n1)CCCC2,test_scaffolds
O=C1CN(C(=O)NCCC2CCN(CC(F)(F)F)CC2)CCN1,test_scaffolds
CC(C)CN(CC(C)C)C(=O)c1cnc2ccccn2c1=O,test_scaffolds
CC(C)COC(=O)N1CCN(Cc2nnnn2C(C)C)CC1,test_scaffolds
CC(C)COC(C)c1noc(Cn2c(=O)oc3cccnc32)n1,test_scaffolds
CC(C)COC(C)c1noc(Cn2cc(Cl)c(=O)[nH]c2=O)n1,test_scaffolds
CC(C)COC1CCN(C(=O)NCC2CCCO2)CC1,test_scaffolds
N#CC1(C(=O)Nc2cccn(Cc3ccccc3)c2=O)CCCCC1,test_scaffolds
COc1ccc(CCCC(=O)Nc2cccc(S(C)=O)c2)cc1F,test_scaffolds
O=C(CC1CC2CCC1C2)N=c1[nH]ccn1Cc1ccccc1,test_scaffolds
O=C(NC1CC(=O)N(c2ccccc2)C1)c1cc(=O)c2ccccc2o1,test_scaffolds
O=C(C1CC2CCC1O2)N1CCN(CCOc2ccccc2)CC1,test_scaffolds
O=C(c1ccc(Cl)cn1)N1CCN(CCOc2ccccc2)CC1,test_scaffolds
O=C(NCc1ccsc1)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
CCC(CNC(=O)Cc1c(C)noc1C)Oc1cccc(F)c1,test_scaffolds
N#Cc1c(NC(=O)Cn2cc(-c3ccccc3)nn2)sc2c1CCC2,test_scaffolds
O=C(Cc1coc(-c2ccccc2)n1)NC1CCCc2occc21,test_scaffolds
O=C(OCc1nc(-c2ccccc2)no1)c1cc(-c2ccco2)[nH]n1,test_scaffolds
O=C(NC1CCC(O)CC1)c1cnc(-c2ccccc2)nc1,test_scaffolds
c1ccc(-c2nccc(N3CCn4c(nnc4C4CC4)C3)n2)cc1,test_scaffolds
O=C(c1ccncc1)N(CCC(F)(F)F)C1CCCCC1,test_scaffolds
O=C(Cc1ccon1)N(CCC(F)(F)F)C1CCCCC1,test_scaffolds
O=S(=O)(NCCc1nnc(-c2ccccc2)o1)c1c[nH]cn1,test_scaffolds
O=C(Nc1cc(C2CC2)nn1-c1ccccc1)C1CCOCC1,test_scaffolds
O=C(Nc1cc(C2CC2)nn1-c1ccccc1)c1ccncc1,test_scaffolds
O=C(Cc1ccon1)N(CCC(F)(F)F)C1CCCC1,test_scaffolds
O=C(c1cnn(-c2ccccc2)c1)c1nc(C2CCOC2)no1,test_scaffolds
CC(C)Cc1ccc(CC(=O)NC2c3ccccc3CC2O)cc1,test_scaffolds
CC(C)Cn1cc(NC(=O)NCc2ncc(C(C)(C)C)o2)cn1,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)Nc2cnn(CC(C)C)c2)cc1,test_scaffolds
O=C(NC1CCCc2occc21)c1cn(-c2ccccc2)nn1,test_scaffolds
O=C(Cc1ccn(-c2ccccc2)n1)N1CCC(n2cccc2)CC1,test_scaffolds
NC(=O)c1ccc(CS(=O)(=O)c2nccn2-c2ccccc2)cc1,test_scaffolds
NC(=O)C1CCCCC1NC(=O)C1CCOc2ccccc21,test_scaffolds
O=C(CC1CCOc2ccccc21)N1CCCC1c1ccco1,test_scaffolds
COc1ccc(CCCC(=O)N2CCc3[nH]ncc3C2)cc1F,test_scaffolds
COc1ccc(CCCC(=O)NCc2cn3ccsc3n2)cc1F,test_scaffolds
O=C(CN1CCn2c(nnc2C2CC2)C1)N1CCCc2ccccc21,test_scaffolds
Fc1cc(CN2CCCc3ccccc32)c2ncccc2c1,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)N1CCc2ccccc2C1,test_scaffolds
O=C(Nc1cccs1)N1CCc2ccccc2C1CO,test_scaffolds
O=C1c2ccccc2CS(=O)(=O)N1Cc1nc2cc(F)ccc2o1,test_scaffolds
CN(Cc1cc(Br)cs1)C(=O)CN1CCCOC1=O,test_scaffolds
O=C1OCCCN1CC(=O)N1CCCC1C1CCCC1,test_scaffolds
O=C(c1c[nH]c2ccccc2c1=O)N(Cc1ccc(F)cc1)C1CC1,test_scaffolds
O=C(Cn1ccc(=O)c2ccccc21)N1CCCC1c1ccsc1,test_scaffolds
O=C(Cn1ccc(=O)c2ccccc21)Nc1ccc2oc(=O)ccc2c1,test_scaffolds
O=C(Cc1n[nH]c2ccccc12)NCC(O)COc1ccc(F)cc1,test_scaffolds
O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOc2ccccc21,test_scaffolds
N#CCCN(CC1CCC1)c1ncnc2ccccc12,test_scaffolds
O=C(Cc1noc2ccccc12)NCCC(=O)N1CCCCCC1,test_scaffolds
O=C(Cc1noc2ccccc12)Nc1ccc(N2CCCCC2)cn1,test_scaffolds
O=C(CCn1ncc(=O)c2ccccc21)NCc1cc2ccccc2o1,test_scaffolds
CC(C)N(C(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1)C1CC1,test_scaffolds
CC(C)N1CCCC(Nc2ccc(NC(=O)NC3CC3)cc2)C1=O,test_scaffolds
O=C(NCCc1cccc2ccccc12)c1ccc[nH]c1=O,test_scaffolds
O=C(CCn1ccc2ccccc21)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
NC(=O)CC1CCCN(C(=O)NCCCn2ccc3ccccc32)C1,test_scaffolds
O=C(Nc1ccc(Oc2ncccn2)cc1)c1nccc2ccccc12,test_scaffolds
NC(=O)C1(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)CC1,test_scaffolds
O=C(c1ccc(O)cc1)C1CCN(c2nc3ccccc3o2)CC1,test_scaffolds
O=C(NCc1cccc2c1OCO2)Nc1nc2ccccc2s1,test_scaffolds
O=C(CCn1cnc2ccccc21)NC1CCc2cc(F)ccc21,test_scaffolds
O=C(NCCCn1cnc2ccccc21)c1sccc1C1CC1,test_scaffolds
O=C(Cn1nnc2ccccc21)N1CCCC1c1noc(C2CC2)n1,test_scaffolds
O=C(c1cc(F)cc(C(F)(F)F)c1)N1CCC(n2cccc2)C1,test_scaffolds
O=C(NCCn1cccc1)Nc1cccc(NC(=O)c2ccoc2)c1,test_scaffolds
O=C(NCCn1cccc1)c1ccc(SC2CCOC2=O)cc1,test_scaffolds
NC(=O)N1CCCC1COC(=O)c1cccc(-n2cccc2)c1,test_scaffolds
O=C(Nc1cccc(-n2cccc2)c1)c1ccc(NC2CC2)nc1,test_scaffolds
O=C(Cn1nc2ccccn2c1=O)N1CCCc2c(F)ccc(F)c21,test_scaffolds
O=C(NCCc1cn2ccccc2n1)c1cc2c([nH]c1=O)CCC2,test_scaffolds
O=C(c1cc2c([nH]c1=O)CCC2)N1CCCC1c1ccccn1,test_scaffolds
O=C(c1ccc(Cl)c(Cl)c1O)N1CCCC1c1ccccn1,test_scaffolds
O=C(CN1CCOCC1CC(=O)c1ccco1)NCc1ccccn1,test_scaffolds
O=C(CN1CCCS1(=O)=O)Oc1ccc(Oc2ccccn2)cc1,test_scaffolds
O=C(c1cc(Cl)c2c(c1)OCO2)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
Nc1nccnc1C(=O)N1CCCC1CC1CCCCC1,test_scaffolds
c1cnc(-c2noc(-c3cc4c(s3)CCC4)n2)cn1,test_scaffolds
N#Cc1cc(F)c(NC2CCCN(c3ncccn3)C2)c(F)c1,test_scaffolds
Cc1cc(CCCC(=O)NC2CCCC2C(N)=O)c(C)s1,test_scaffolds
O=C(c1cnn2cccnc12)N1CCN(C2CCCC2O)CC1,test_scaffolds
C(=C(C1CC1)C1CC1)c1nc(-c2ccncc2)no1,test_scaffolds
O=C(CCCn1cccn1)N1CCCC1c1noc(C2CC2)n1,test_scaffolds
O=C(CC1=CCCCC1)Nc1ccnn1CC1CCOC1,test_scaffolds
O=C(Nc1nc(-c2ccoc2)n[nH]1)c1c(F)cc(F)cc1F,test_scaffolds
c1cc(CN2CCCC2c2noc(C3CC3)n2)no1,test_scaffolds
O=C1CCC(C(=O)N2CCCCC2c2nccs2)N1,test_scaffolds
O=C(Nc1ccsc1)C1CCN(C(=O)N2CCCC2)CC1,test_scaffolds
O=C(CCCn1cncn1)N1CCN(C2CCCC2O)CC1,test_scaffolds
CCC(CNC(=O)c1csnn1)Oc1cccc(F)c1,test_scaffolds
CC(C)NC(=O)c1ccc(NC(=O)N(C)C2CCC(CO)CC2)cc1,test_scaffolds
CN1CCOC(C(=O)N(CCC(F)(F)F)C2CCCCC2)C1,test_scaffolds
CC(C)Oc1ncc(C(=O)Nc2ccnn2C2CCCC2)cc1Cl,test_scaffolds
CC(C)Oc1cccc(CC(=O)NC2c3ccccc3CC2O)c1,test_scaffolds
CC(C)c1nn(-c2ccccc2)cc1CNc1ccc2n[nH]nc2c1,test_scaffolds
CC(C)c1c(C(=O)NC2CCOCC2)cnn1-c1cccc(Cl)c1,test_scaffolds
CC(C)c1ocnc1C(=O)OCc1cn(-c2ccc(Cl)cc2)nn1,test_scaffolds
CC(C)c1cc(C(=O)OCCC2COC(C)(C)O2)n[nH]1,test_scaffolds
CC(C)c1cc(CNc2ccc(S(N)(=O)=O)cc2C#N)on1,test_scaffolds
CC(C)c1cccc(N(C)Cc2nnc(C3CCC3)o2)c1,test_scaffolds
CSc1nsc(NC(=O)c2cccc3cc[nH]c23)n1,test_scaffolds
CC(=O)N1CCC(C(=O)N2CCOC(c3nc(C(C)C)n[nH]3)C2)CC1,test_scaffolds
Cc1ccccc1-c1cc(NC(=O)CCOC2CCOCC2)[nH]n1,test_scaffolds
Cc1cc(C)cc(-c2cc(NC(=O)CCOC3CCOCC3)[nH]n2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1,test_scaffolds
CC(C)n1nccc1NC(=O)NCc1ccnc2ccccc12,test_scaffolds
CC(C)n1ncc2c1CC(NC(=O)CCCNC(=O)C1CC1)CC2,test_scaffolds
CC(NC(=O)Nc1cnn(C(C)C)c1)c1cccc(N2CCCC2)c1,test_scaffolds
CC(C1CC1)N(C)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2,test_scaffolds
CC(CC(=O)N(C)Cc1cccn1C)c1ccc(F)cc1,test_scaffolds
COC(=O)C(C)CC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
COC(C)(C)CC(C)NC(=O)N1CCC(n2cncn2)CC1,test_scaffolds
CC(CC(O)c1ccccc1)NC(=O)Cc1cccs1,test_scaffolds
COCc1ccc(C(=O)NC(C)CC(O)c2ccccc2)o1,test_scaffolds
CC(CC(O)c1ccccc1)NC(=O)c1cccc(C#N)c1,test_scaffolds
COCC(C)(CCO)NC(=O)Nc1cccc(-c2cccs2)c1,test_scaffolds
C=CCC(CC=C)C(=O)Nc1[nH]ncc1-c1ccc2c(c1)OCO2,test_scaffolds
C=CCOC1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1,test_scaffolds
C=CCOC1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,test_scaffolds
CC(CCc1ccco1)Nc1cncc(-n2cccn2)n1,test_scaffolds
CC(CO)CNC(=O)CSc1nnnn1C1CCCC1,test_scaffolds
COCC(C)NC(=O)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
CC(COC(=O)c1ccc2nncn2c1)COc1ccccc1,test_scaffolds
CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)c1nccnc1N,test_scaffolds
CC(CNC(=O)N1CCC(n2cncn2)CC1)Cc1cccs1,test_scaffolds
CC(Cc1ccsc1)NC(=O)NC1CCCCC1CO,test_scaffolds
CCC(CNc1ccc(C(=O)N(C)C)cn1)Oc1cccc(F)c1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC2)c(F)cc1F,test_scaffolds
CC(O)c1cccc(OCc2nccn2CC(F)(F)F)c1,test_scaffolds
CC(NC(=O)N1CC2CCC1C2)c1cccc(-n2cccn2)c1,test_scaffolds
COc1ccccc1C(C)NC(=O)N1CCN(C(=O)C2CCC2)CC1,test_scaffolds
CC(NC(=O)N1CCCC1c1cccn1C)c1ccccn1,test_scaffolds
OCC1(NCc2cnc(-c3ccccn3)s2)CCOCC1,test_scaffolds
CC(c1ccccc1)C(CO)NCc1cnc(-c2ccccn2)s1,test_scaffolds
CC(c1ccncc1)N(C)C(=O)NC1CCCN(c2cnn(C)c2)C1,test_scaffolds
CC(c1nc2ccccc2s1)N(C)C(=O)c1cc[nH]n1,test_scaffolds
CN1CCN(C(=O)c2ccc3cc[nH]c3c2)C(C)(C)C1=O,test_scaffolds
C=CCn1c(C2CC2)nnc1S(=O)(=O)CC1CCCO1,test_scaffolds
CC(C)=CC1C(C(=O)N(C)Cc2cccc(C(N)=O)c2)C1(C)C,test_scaffolds
CC(C)=CC1C(C(=O)N2CCC(N(C)S(C)(=O)=O)CC2)C1(C)C,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)NCc2ncc(C(C)(C)C)o2)cc1,test_scaffolds
CC1(C)COC2(CCN(C(=O)CCc3nccs3)CC2)OC1,test_scaffolds
CC(C)(C)c1cc(C(=O)N2CCOCC2(C)C)[nH]n1,test_scaffolds
CC1(C)OCC(CNC(=O)Nc2ccc(F)cc2Cl)O1,test_scaffolds
CC1(C)OCC(CNC(=O)Nc2cccc(F)c2)O1,test_scaffolds
COCc1cccc(NC(=O)N2CCC(C3(C)OCCO3)CC2)c1,test_scaffolds
Cc1cc(S(=O)(=O)NCC2CN3CCCC3CO2)c(F)cc1F,test_scaffolds
COCC1CCCN1S(=O)(=O)c1cc(C)c(F)cc1F,test_scaffolds
CC1Oc2c(cccc2C(=O)N(C)Cc2cccc(F)c2)NC1=O,test_scaffolds
CC1CC(C)n2nccc2N1C(=O)COCc1ccccc1Cl,test_scaffolds
CC1CCC(=CC(=O)OCCNC(=O)c2ccncc2)C1,test_scaffolds
CC1CCC(NC(=O)Nc2cc(N(C)C)ccc2C#N)CC1,test_scaffolds
CC1CCCC(OCC(=O)N2CCCC2c2noc(C3CC3)n2)C1,test_scaffolds
CC1CCCC(C)N(C(=O)COC2CCCC2)C1,test_scaffolds
CC1CCCCC1OCC(=O)N1CCCC1c1noc(C2CC2)n1,test_scaffolds
CC1CCCCC1OCC(=O)OCc1nc(-c2cccnc2)no1,test_scaffolds
CC1CCCCC1OCCN1CCn2c(nnc2C2CC2)C1,test_scaffolds
CC1CCCCC1OCCNC(=O)Cn1ccc(=O)c2ccccc21,test_scaffolds
COc1ccnc(NCCOC2CCCCC2C)n1,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCCCC2C)o1,test_scaffolds
CC1CCN(C(=O)c2cc(C(N)=O)c[nH]2)C2CCCCC12,test_scaffolds
CC1CCN(C(=O)c2cnn(-c3cccnc3)c2)CC1,test_scaffolds
CC(=O)NCCCNC(=O)c1c2c(nc3ccccc13)CCC(C)C2,test_scaffolds
CC1CN(C(C(=O)N2CCCC2)c2ccccc2)CC(C)O1,test_scaffolds
CC1CN(CC2CCCN2C(=O)C2CC2c2cccnc2)CC(C)O1,test_scaffolds
CC1CN(S(=O)(=O)NCC(=O)Nc2ccccn2)CC(C)O1,test_scaffolds
CC1CN(C(=O)NCCc2cnn(C)c2)CC(c2ccsc2)O1,test_scaffolds
CC1CN(C(=O)CCCc2nnc(-c3ccccc3)o2)c2ccccc21,test_scaffolds
CC1CN2CCCC2CN1S(=O)(=O)c1ccc2c(c1)CCC2,test_scaffolds
CC1COC2(CCN(C(=O)c3ncoc3C(C)C)CC2)O1,test_scaffolds
CC(CNC(=O)N1CCC(Cc2cnn(C)c2)C1)N1CCOCC1C,test_scaffolds
CS(=O)c1cccc(NC(=O)N(CCC(F)(F)F)C2CCC2)c1,test_scaffolds
NC(=O)c1ccc(NC(=O)N(CCC(F)(F)F)C2CCC2)c(F)c1,test_scaffolds
COCC(NC(=O)NC1c2ccccc2CC1C)c1ccco1,test_scaffolds
CC(=O)N1CCN(C(=O)C2CC2c2cccc3ccccc23)CC1,test_scaffolds
CCCn1cc(NC(=O)Nc2cc(C(=O)N(C)C)ccc2F)cn1,test_scaffolds
CCC(C)c1csc(NC(=O)NC(C)c2cnn(C)c2)n1,test_scaffolds
CCC(C(=O)Nc1cccc(-c2nccs2)c1)c1c(C)noc1C,test_scaffolds
CCC(NC(=O)NCCn1cc(C#N)cn1)c1cc(F)ccc1F,test_scaffolds
CS(=O)(=O)NCc1ccc(-c2nc(-c3ccc(F)cc3)no2)o1,test_scaffolds
CCC(NC(=O)N1CCN(c2nc(C)cs2)CC1)c1ccncc1,test_scaffolds
CCC(NC(=O)Nc1ccc(-c2nnc(C)o2)cc1)c1ccncc1,test_scaffolds
CCOC(=O)c1sc(NC(=O)C2(CC)CCCC2)nc1C,test_scaffolds
CCC1CN(C(=O)NCCc2nccn2C(F)F)CC(C)O1,test_scaffolds
CCC1CN(C(=O)C2COc3ccccc32)CC1N1CCOCC1,test_scaffolds
CCC1CN(C(=O)CCc2cscn2)CC1N1CCOCC1,test_scaffolds
CCC1CN(C(=O)COc2cc(C)on2)CC1N1CCOCC1,test_scaffolds
CCC1CN(C(=O)Cn2nc(C)ccc2=O)CC1N1CCOCC1,test_scaffolds
CCC1CN(C(=O)c2sc(C)cc2OC)CC1N1CCOCC1,test_scaffolds
CCC1CN(C(=O)c2sccc2OC)CC1N1CCOCC1,test_scaffolds
CCC1CN(C(=O)c2ncoc2C(C)C)CC1N1CCOCC1,test_scaffolds
CCC1CN(C(=O)c2cc(C(N)=O)cs2)CC1N1CCOCC1,test_scaffolds
CCC1CN(C(=O)c2cc(C(C)(C)C)on2)CC1N1CCOCC1,test_scaffolds
CCC1CN(C(=O)c2cn3cccnc3n2)CC1N1CCOCC1,test_scaffolds
CCC1CN(C(=O)c2csc(C(C)C)n2)CC1N1CCOCC1,test_scaffolds
CCC1CN(C(=O)c2csc(COC)n2)CC1N1CCOCC1,test_scaffolds
CCC(NC1CCN(C(=O)C2CC2)CC1CC)C(N)=O,test_scaffolds
CCCC(C#N)(CCC)NC(=O)Cc1c[nH]c2ncccc12,test_scaffolds
CC(Cc1cccs1)NC(=O)c1ccc(CNS(C)(=O)=O)o1,test_scaffolds
CCCCC(NC1CCN(C(=O)C2CC2)CC1C)C(N)=O,test_scaffolds
CCCCc1c(C)nc2nc(SCc3nccc(N)n3)nn2c1C,test_scaffolds
CCCCc1ccc(N2CC(C(=O)N3CC(O)C3)CC2=O)cc1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2cn(-c3ccc(F)cc3)nn2)n1,test_scaffolds
CS(=O)(=O)NCc1ccc(C(=O)N2CCC(c3ccccc3)C2)o1,test_scaffolds
CCCc1c(C(=O)N2CCOC3CCCCC32)[nH]c(C)c1C(C)=O,test_scaffolds
CCCc1cc(=O)c2c([nH]1)[nH]c(=O)c1ccccc12,test_scaffolds
CCCc1n[nH]c(C2CN(C(=O)c3ccc(C)[nH]c3=O)CCO2)n1,test_scaffolds
CCCc1n[nH]c(C2CN(CC(=O)Nc3c(C)n[nH]c3C)CCO2)n1,test_scaffolds
CCCc1nnc(N2CCC3(CCOC3)C2)s1,test_scaffolds
CCCn1nc(C(=O)N2CCCC2c2noc(C3CC3)n2)ccc1=O,test_scaffolds
CCCn1nc(C(=O)N2CCN(CCOC)C(CC)C2)ccc1=O,test_scaffolds
CCCn1nc(C)c(C(=O)NCc2ccsc2)c1C,test_scaffolds
CCCn1c(=O)n(CCC(=O)NC2CCOCC2)c2ccccc21,test_scaffolds
CCN(C)c1ccccc1NC(=O)N(CC(F)F)C1CC1,test_scaffolds
CCN(C)c1ccccc1NC(=O)NC(C)CC(O)c1ccco1,test_scaffolds
CC1CC(C(=O)NCC(C)(C)CNC(=O)C2CC(C)C2)C1,test_scaffolds
CCCC1(C)CCCN(C(=O)c2ccc(CNS(C)(=O)=O)o2)C1,test_scaffolds
CCN(CC)c1ccc(C(=O)Nc2cc[nH]n2)cn1,test_scaffolds
CCN(CC1CN(Cc2cnc(C)cn2)CCO1)c1cccnn1,test_scaffolds
C#CCNC(=O)N(CC)Cc1cccc(-c2ccncc2)c1,test_scaffolds
CCN(Cc1cccs1)C(=O)c1ccc(-c2cccs2)nc1C,test_scaffolds
COC(=O)C1CCCCC1NC(=O)Cc1ccon1,test_scaffolds
CCN1CC(CN(C)C(=O)NCC2COCCO2)Oc2ccccc21,test_scaffolds
CCN1CCN(C(=O)c2cccn2Cc2ccccc2)CC1,test_scaffolds
CCN1CCN(C(=O)c2ccc(OCC3CC3)nc2)c2ccccc21,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)c2cc3c(s2)CCC3)cc1,test_scaffolds
CCOC(=O)C1CCCN(S(=O)(=O)N(C)C2CC2)C1,test_scaffolds
CCc1ocnc1C(=O)OCc1cn(-c2ccc(Cl)cc2)nn1,test_scaffolds
CCOC(=O)c1ccc(CNC(=O)c2cc(C(C)C)n(C)n2)o1,test_scaffolds
CCOC(=O)c1nnc(NC(=O)c2cc(Cl)cc(Cl)c2)s1,test_scaffolds
CCOC(C)c1nc(CN2CCCC(c3cc(C)n[nH]3)C2)cs1,test_scaffolds
CCOC(C)c1noc(-c2cc3nc(C)ccc3o2)n1,test_scaffolds
CCOC1CC(N(C)C(=O)Nc2cccc(C(N)=O)c2)C12CCCC2,test_scaffolds
CCOC1CCN(C(=O)CSc2nc(C)cc(C)n2)CC1,test_scaffolds
CCOCC(=O)Nc1cccc(NC(=O)NC2CC2)c1,test_scaffolds
CCOc1cc(NC(=O)NC2CCC(CO)CC2)ccc1C,test_scaffolds
CN1CCC(C(=O)N(CC(F)F)c2cccc(Cl)c2)CC1=O,test_scaffolds
CCOc1ccc(NC(=O)NCC2COC(C)(C)O2)cc1F,test_scaffolds
CCOc1ccc(C(F)(F)F)cc1NC(=O)NCCc1nc[nH]n1,test_scaffolds
CCOc1ccc(NC(=O)NCc2cn3ccsc3n2)cn1,test_scaffolds
CCOc1cccc(COC(=O)c2ccncc2F)n1,test_scaffolds
O=C(CC1=CCCCC1)Nc1ccc(C(=O)NC2CCOCC2)cc1,test_scaffolds
COC(=O)CC(NC(=O)c1n[nH]c2ccccc12)C1CC1,test_scaffolds
NC(=O)c1ccc(C(=O)N2CCCCCC2C=Cc2ccccc2)nc1,test_scaffolds
Cn1nc(C(=O)N2CCCCCC2C=Cc2ccccc2)ccc1=O,test_scaffolds
Cc1noc(C)c1CC(=O)NCCc1csc(-c2ccccc2)n1,test_scaffolds
O=C(NCCc1csc(-c2ccccc2)n1)c1ccon1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NCc1cccc(Cl)c1,test_scaffolds
CS(=O)(=O)c1cccc(OCCSc2cccc(F)c2)c1,test_scaffolds
NS(=O)(=O)c1ccc(OCCSc2cccc(F)c2)cc1,test_scaffolds
CCCc1nc(CSc2cccc(F)c2)no1,test_scaffolds
O=S(=O)(NCCSc1cccc(F)c1)c1ccccc1,test_scaffolds
COc1ccc(C(C)NC(=O)NCCCc2c(C)noc2C)cc1F,test_scaffolds
CCOC(=O)c1cnc2c(OC)cc(CO)cc2c1Cl,test_scaffolds
CCOC(=O)c1cnc2cc(CO)ccc2c1Cl,test_scaffolds
Cc1oc(C(=O)OCC2CC2)cc1S(=O)(=O)N(C)C,test_scaffolds
Cc1oc(C(=O)OCC2CC2C)cc1S(=O)(=O)N(C)C,test_scaffolds
CC(C)(Cc1cccc(Cl)c1)C(=O)OCC(=O)N1CCOCC1,test_scaffolds
Cc1oc(C(=O)OC2CCCCC2C#N)cc1S(=O)(=O)N(C)C,test_scaffolds
Cc1oc(C(=O)OCc2ccc(C#N)cc2)cc1S(=O)(=O)N(C)C,test_scaffolds
CC(=CC(=O)OC(C)c1cccnc1)c1ccc(F)cc1F,test_scaffolds
CC(=CC(=O)OCC1(CC#N)CC1)c1ccc(F)cc1F,test_scaffolds
CC(=CC(=O)OC(C#N)C1CC1)c1ccc(F)cc1F,test_scaffolds
Cc1oc(C(=O)OC(C#N)C2CC2)cc1S(=O)(=O)N(C)C,test_scaffolds
C#CCC(OC(=O)c1cc(S(=O)(=O)N(C)C)c(C)o1)C1CC1,test_scaffolds
Cc1cccc(CNC(=O)NCCCc2c(C)noc2C)c1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)NCCCc2c(C)noc2C)cc1,test_scaffolds
COCc1ccccc1CNC(=O)NCc1ccc(C)cc1N(C)C,test_scaffolds
Cc1ccc(CNC(=O)NCc2cccc(C(N)=O)c2)c(N(C)C)c1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
COc1ccc(CNC(=O)NCCCc2c(C)noc2C)cc1F,test_scaffolds
CCSc1nnc(SCC2(CO)COC2)s1,test_scaffolds
Cc1[nH]c(SCC2(CO)COC2)nc1Cc1ccccc1,test_scaffolds
OCC1(CSc2nnnn2-c2ccccc2)COC1,test_scaffolds
Cc1nc(CSc2nnnn2C)oc1-c1ccc(Cl)cc1,test_scaffolds
OCC1(CSc2nnnn2-c2ccc(Cl)cc2)COC1,test_scaffolds
Cc1cccc(-n2nnnc2SCC2(CO)COC2)c1C,test_scaffolds
Cc1ccc(-n2nnnc2SCC2(CO)COC2)cc1C,test_scaffolds
Cc1ccc(CNC(=O)NCc2cccc(F)c2)c(N(C)C)c1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NCc1cccc(F)c1,test_scaffolds
CCCNc1nnc(SCC2(CO)COC2)s1,test_scaffolds
COCc1ccc(CNC(=O)NCc2ccc(C)cc2N(C)C)cc1,test_scaffolds
CCNc1nnc(SCC2(CO)COC2)s1,test_scaffolds
CC(C)CNc1nnc(SCC2(CO)COC2)s1,test_scaffolds
CC(C)Oc1nnc(SCC2(CO)COC2)s1,test_scaffolds
OCC1(CSc2nnc(NCC(F)(F)F)s2)COC1,test_scaffolds
OCC1(CSc2nc(-c3ccccn3)n[nH]2)COC1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(C)cc2N(C)C)cc1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)Nc1ccncc1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NCc1ccccc1Cl,test_scaffolds
Cc1ccc(CNC(=O)NCCCc2c(C)noc2C)cc1F,test_scaffolds
O=C(Nc1ccncc1)NC1CCN(S(=O)(=O)C2CC2)CC1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NCc1ccc(C#N)cc1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1Cc1ccc(F)cc1F,test_scaffolds
NS(=O)(=O)N1CCN(Cc2ccc(F)cc2F)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCN(Cc2ccc(F)cc2F)CC1,test_scaffolds
CN(C)C(=O)N1CCN(Cc2ccc(F)cc2F)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2ccc(F)cc2F)CC1,test_scaffolds
CC(C)CCC(=O)N1CCN(Cc2ccc(F)cc2F)CC1,test_scaffolds
Cc1ccc(C(C)NC(=O)NCCCc2c(C)noc2C)cc1,test_scaffolds
Fc1ccc(CN2CCN(CC(F)F)CC2)c(F)c1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccc(F)cc2F)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(F)cc2F)CC1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)NCCCc2c(C)noc2C)c1,test_scaffolds
Cc1noc(C)c1N(C)Cc1ccc(F)cc1F,test_scaffolds
CC(N1CCN(Cc2ccc(F)cc2F)CC1)C(F)(F)F,test_scaffolds
Cc1ccc(CNC(=O)NCCCc2c(C)noc2C)c(C)c1,test_scaffolds
Cc1ccc(CNC(=O)NCc2cccc(C#N)c2)c(N(C)C)c1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NCc1cccc(C#N)c1,test_scaffolds
CCC(NC(=O)NCCCc1c(C)noc1C)c1cccc(Cl)c1,test_scaffolds
COCc1cccc(CNC(=O)NCc2ccc(C)cc2N(C)C)c1,test_scaffolds
CCOc1ccccc1CNC(=O)NCc1ccc(C)cc1N(C)C,test_scaffolds
Cc1c(NC(=O)NC(C)(CO)C2CC2)c(=O)n(-c2ccccc2)n1C,test_scaffolds
Cc1noc(C)c1CCCNC(=O)N1CCc2ccccc21,test_scaffolds
O=C(NC1CCN(S(=O)(=O)C2CC2)CC1)N1CCc2ccccc21,test_scaffolds
CSc1ccc(CNC(=O)NCCCc2c(C)noc2C)cc1,test_scaffolds
CC(CO)(NC(=O)Nc1ccc(NC(=O)C2CC2)cc1)C1CC1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)NC(C)(CO)C3CC3)cc2F)n1,test_scaffolds
CC(CO)(NC(=O)Nc1ccccc1OCC1CCCCO1)C1CC1,test_scaffolds
CC(C)(C)c1ncc(NC(=O)NC(C)(CO)C2CC2)cn1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NCc1cccc2ccccc12,test_scaffolds
Cc1noc(C)c1CCCNC(=O)Nc1cc(C(C)(C)C)on1,test_scaffolds
CC(CO)(NC(=O)Nc1cc(-n2cccc2)ccc1F)C1CC1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)Nc1ccnc(C(=O)N(C)C)c1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(C)cc2N(C)C)cc1C,test_scaffolds
COc1ccc(CNC(=O)NCCCc2c(C)noc2C)cc1C,test_scaffolds
Cc1ccc(Oc2ccccc2)c(NC(=O)NCC2(CO)CC2)c1,test_scaffolds
Cc1ccc(Oc2ccccc2)c(NC(=O)NCc2noc(C)n2)c1,test_scaffolds
Cc1ccc(CNC(=O)NC(C)c2nc(C)cs2)c(N(C)C)c1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NCc1cc(F)ccc1F,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NC1CCN(c2ccccc2)C1,test_scaffolds
CCc1nc(CNC(=O)NCCCc2c(C)noc2C)cs1,test_scaffolds
Cc1cc(C(=O)N2CCN(CC3(CO)COC3)CC2)c(C)o1,test_scaffolds
CCc1nc(C(C)NC(=O)NCCCc2c(C)noc2C)cs1,test_scaffolds
CCc1ccccc1CNC(=O)NCCCc1c(C)noc1C,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NC(C)c1cnn(C)c1,test_scaffolds
COc1cccc(F)c1C(C)NC(=O)NCCCc1c(C)noc1C,test_scaffolds
Cc1ccc(CNC(=O)NCc2ncc(C)s2)c(N(C)C)c1,test_scaffolds
Cc1ccc(CNC(=O)NCc2ncc(C)s2)c(OC(C)(C)C)c1,test_scaffolds
Cc1ccc(CNC(=O)NCc2cc(C#N)ccc2F)c(N(C)C)c1,test_scaffolds
CCC(NC(=O)NCCCc1c(C)noc1C)c1c(C)nn(C)c1C,test_scaffolds
Cc1ccc(CNC(=O)NCc2nc(C)c(C)s2)c(N(C)C)c1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NCc1csc(N(C)C)n1,test_scaffolds
CCc1cnc(C(C)NC(=O)NCc2ccc(C)cc2N(C)C)s1,test_scaffolds
Cc1ccc(CNC(=O)NC(C)c2ncc(C)s2)c(N(C)C)c1,test_scaffolds
Cc1ccc(CNC(=O)NCc2nc(C)c(C)o2)c(OC(C)(C)C)c1,test_scaffolds
COc1ccc(CNC(=O)NCCCc2c(C)noc2C)cc1O,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NCc1ccc(O)c(F)c1,test_scaffolds
Cc1ccc(CNC(=O)NCCCc2c(C)noc2C)c(N(C)C)c1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)N(C)Cc1cnn(C)c1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)N(C)Cc1ccccc1F,test_scaffolds
Cc1noc(C2CCCN(C(=O)NCCCc3c(C)noc3C)C2)n1,test_scaffolds
C#CCN(Cc1ccc(F)cc1)C(=O)NCCCc1c(C)noc1C,test_scaffolds
Cc1noc(C)c1CCCNC(=O)N(C)CC1CCCC1,test_scaffolds
CCC(NC(=O)NCCCc1c(C)noc1C)c1ccc(C)cc1,test_scaffolds
Cc1nc(CN(C)C(=O)NCCCc2c(C)noc2C)cs1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NCc1ccc(S(C)=O)cc1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)N(C)Cc1ccc(F)c(F)c1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NCC1CC=CCC1,test_scaffolds
CNC(=O)c1cccc(CNC(=O)NCCCc2c(C)noc2C)c1,test_scaffolds
Cc1ccccc1CNC(=O)NCCCc1c(C)noc1C,test_scaffolds
Cc1cc(C(C)(O)CNC(=O)NCCCc2c(C)noc2C)c(C)o1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NC(C(N)=O)c1ccccc1,test_scaffolds
CC1CCC(NC(=O)NC2CCN(S(=O)(=O)C3CC3)CC2)CC1,test_scaffolds
Cc1ccc(CNC(=O)NCc2nc(C)c(C)o2)c(N(C)C)c1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NCc1cccc(N(C)C)c1,test_scaffolds
Cc1ccc(CNC(=O)NCc2cccc(N(C)C)c2)c(N(C)C)c1,test_scaffolds
COc1ccccc1C(C)(C)NC(=O)NCCCc1c(C)noc1C,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NC(C)(C)c1ccc(F)cc1,test_scaffolds
CCC(NC(=O)NCc1ccc(C)cc1N(C)C)c1nc(C)cs1,test_scaffolds
Cc1ccc(CNC(=O)NCc2ccc(C#N)cc2F)c(N(C)C)c1,test_scaffolds
CCC(NC(=O)NCc1ccc(C)cc1N(C)C)c1nccs1,test_scaffolds
Cc1ccc(CNC(=O)NCc2ccc(O)c(F)c2)c(N(C)C)c1,test_scaffolds
Cc1ccc(CNC(=O)N(C)Cc2ccc(O)cc2)c(N(C)C)c1,test_scaffolds
Cc1ccc(CNC(=O)NC(C)(C)c2ncc(C)s2)c(N(C)C)c1,test_scaffolds
CCc1cnc(CN(C)C(=O)NCc2ccc(C)cc2N(C)C)s1,test_scaffolds
Cc1ccc(CNC(=O)N2CCNC(=O)C2C(C)C)c(N(C)C)c1,test_scaffolds
Cc1ccc(CNC(=O)NC(C)(C)c2nc(C)cs2)c(N(C)C)c1,test_scaffolds
Cc1ccc(CNC(=O)N(C)Cc2nccs2)c(N(C)C)c1,test_scaffolds
Cc1ccc(CNC(=O)N(C)Cc2nc(C)cs2)c(N(C)C)c1,test_scaffolds
Cc1ccc(CNC(=O)N2CCNC(=O)CC2)c(N(C)C)c1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)N1CCNC(=O)C1C(C)C,test_scaffolds
COc1ccc(CN(C)C(=O)NCCCc2c(C)noc2C)cc1O,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NC(C)(C)c1cccc(F)c1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)N(C1CCCC1)C1CC1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)N(C)C(C)c1cccc(O)c1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)NCC1CCCC1O,test_scaffolds
O=C(Nc1ccc(Br)cc1)N(CC(F)F)C1CC1,test_scaffolds
O=C(Nc1cccc(Br)c1)N(CC(F)F)C1CC1,test_scaffolds
Cc1cccc(NC(=O)N(CC(F)F)C2CC2)c1C,test_scaffolds
Cc1ccc(NC(=O)N(CC(F)F)C2CC2)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)N(CC(F)F)C2CC2)cc1C,test_scaffolds
COc1ccc(Cl)cc1NC(=O)N(CC(F)F)C1CC1,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)N(CC(F)F)C1CC1,test_scaffolds
O=C(Nc1ccc(F)c(Cl)c1)N(CC(F)F)C1CC1,test_scaffolds
COc1cc(NC(=O)N(CC(F)F)C2CC2)cc(OC)c1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(CC(F)F)C2CC2)c1,test_scaffolds
CC(C)(CO)NC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
CC(C)(CO)NC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
O=C1CCN(C(=O)NCCc2csc(-c3ccccc3)n2)CCN1,test_scaffolds
CC(C1CC1)N(C)C(=O)c1cccn(Cc2ccc(F)cc2F)c1=O,test_scaffolds
CC(C)C(=O)Nc1ccc(OCC(=O)N(C2CCCC2)C2CC2)cc1,test_scaffolds
CC(C)C(=O)Nc1ccc(OCC(=O)NCC2CCC2)cc1,test_scaffolds
CC(C)C(=O)Nc1ccc(OCC(=O)N(C)Cc2cccs2)cc1,test_scaffolds
CC(C)C(=O)Nc1ccc(OCC(=O)NC(C)c2cccs2)cc1,test_scaffolds
CC(C)C(=O)Nc1ccc(OCc2nccn2C(F)F)cc1,test_scaffolds
CC(C)C(=O)Nc1ccc(OCC(=O)NCc2cccs2)cc1,test_scaffolds
CCc1nc(COc2ccc(NC(=O)C(C)C)cc2)no1,test_scaffolds
CC1CC(C)CN(C(=O)COc2ccc(NC(=O)C(C)C)cc2)C1,test_scaffolds
CC(C)C(=O)Nc1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
CC(C)C(=O)Nc1ccc(OCC(=O)N2CCCCC2C)cc1,test_scaffolds
CC1CCN(C(=O)C(C)Oc2ccc(NC(=O)C(C)C)cc2)CC1,test_scaffolds
CC(C)C(=O)Nc1ccc(OCc2noc(C(C)C)n2)cc1,test_scaffolds
Cc1nc(CNc2ccc(C(=O)NC3CCOCC3)cc2)oc1C,test_scaffolds
O=S(=O)(c1cc2ccccc2o1)N1CCCn2ncnc21,test_scaffolds
Cc1sc2ccccc2c1S(=O)(=O)N1CCCn2ncnc21,test_scaffolds
CC(Sc1ccccn1)C(=O)NCc1ccccn1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)C(C)Sc2ccccn2)cc1,test_scaffolds
CC(Sc1ccccn1)C(=O)Nc1ccc(N2CCNC2=O)cc1,test_scaffolds
CC(Sc1ccccn1)C(=O)NCC1(c2ccccc2)CCC1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)C(C)Sc3ccccn3)cc12,test_scaffolds
CC(Sc1ccccn1)C(=O)NCc1cn2cc(Cl)ccc2n1,test_scaffolds
CC(Sc1ccccn1)C(=O)Nc1ccc(-n2cncn2)cc1,test_scaffolds
Cc1ccc(NC(=O)C(C)Sc2ccccn2)nc1,test_scaffolds
Cc1ccc(-c2nnco2)cc1NC(=O)C(C)Sc1ccccn1,test_scaffolds
Cc1nccn1-c1ccc(NC(=O)C(C)Sc2ccccn2)cn1,test_scaffolds
Cc1ccnc(NC(=O)C(C)Sc2ccccn2)c1,test_scaffolds
Cc1csc(NC(=O)C(C)Sc2ccccn2)n1,test_scaffolds
Cc1cnc(NC(=O)C(C)Sc2ccccn2)s1,test_scaffolds
CC(Sc1ccccn1)C(=O)Nc1ccc(-n2cncn2)c(F)c1,test_scaffolds
CC(Sc1ccccn1)C(=O)N(C)Cc1ccccn1,test_scaffolds
Cc1noc(C2CCCN(C(=O)C(C)Sc3ccccn3)C2)n1,test_scaffolds
CC(Sc1ccccn1)C(=O)NCC1CC=CCC1,test_scaffolds
CC(Sc1ccccn1)C(=O)N(C)C(C)c1ccccn1,test_scaffolds
CC(Sc1ccccn1)C(=O)N1CCOC(c2ccccc2F)C1,test_scaffolds
CC(Sc1ccccn1)C(=O)NCC(=O)N1CCCCC1,test_scaffolds
CC(Sc1ccccn1)C(=O)NC(c1ccccc1)c1ccncc1,test_scaffolds
CC(Sc1ccccn1)C(=O)N(CCC#N)Cc1ccccn1,test_scaffolds
Cc1nc(C)c(C(C)N(C)C(=O)C(C)Sc2ccccn2)s1,test_scaffolds
CC(Sc1ccccn1)C(=O)NCCc1nnc2ccccn12,test_scaffolds
CC(NC(=O)C(C)Sc1ccccn1)C(=O)N1CCCCC1,test_scaffolds
CC(Sc1ccccn1)C(=O)N(C)c1nccs1,test_scaffolds
CC(Sc1ccccn1)C(=O)NCC1(C(=O)N(C)C)CCCC1,test_scaffolds
CC(Sc1ccccn1)C(=O)N1CCCC1(C)C,test_scaffolds
O=C(NC1CCOCC1)c1ccc(NC(=O)C2CC3C=CC2C3)cc1,test_scaffolds
O=c1c2ccc(F)cc2ncn1CC(O)COCc1ccccc1,test_scaffolds
O=c1c2cc(F)c(F)cc2ncn1CC(O)COCc1ccccc1,test_scaffolds
OC(COCc1ccccc1)Cn1ncnc1-c1ccccc1Cl,test_scaffolds
Cc1oc(C(=O)NCC(O)c2ccco2)cc1S(=O)(=O)N(C)C,test_scaffolds
Cc1cc(NC(=O)c2ccc(CNS(C)(=O)=O)o2)[nH]n1,test_scaffolds
CC(C)c1cc(NC(=O)c2ccc(CNS(C)(=O)=O)o2)[nH]n1,test_scaffolds
Cc1oc(C(=O)Nc2cc(C(C)C)n[nH]2)cc1S(=O)(=O)N(C)C,test_scaffolds
CCc1cc(NC(=O)c2cc(S(=O)(=O)N(C)C)c(C)o2)[nH]n1,test_scaffolds
Cc1oc(C(=O)NC2C=CC(CO)C2)cc1S(=O)(=O)N(C)C,test_scaffolds
Cc1ccc(CNC(=O)Cc2ccccc2O)c(N(C)C)c1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)Cc1cccc(O)c1,test_scaffolds
NC(=O)C1CCN(S(=O)(=O)c2cc3ccccc3o2)CC1,test_scaffolds
NC(=O)C1CCCN(S(=O)(=O)c2cc3ccccc3o2)C1,test_scaffolds
COCCN(Cc1ccccn1)S(=O)(=O)c1cc2ccccc2o1,test_scaffolds
CCOC1CCN(S(=O)(=O)c2cc3ccccc3o2)CC1,test_scaffolds
COCCN(CC(F)F)S(=O)(=O)c1cccc2ccc(C)nc12,test_scaffolds
COCC1CCN(S(=O)(=O)c2cc3ccccc3o2)CC1,test_scaffolds
CC(O)C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1,test_scaffolds
Cc1cnc(CNS(=O)(=O)c2c(C)sc3ccccc23)s1,test_scaffolds
Cc1ccc(CNS(=O)(=O)N2CCOC(C)C2)c(N(C)C)c1,test_scaffolds
Cc1ccc(CNS(=O)(=O)N2CC(C)OCC2C)c(N(C)C)c1,test_scaffolds
CCn1cc(S(=O)(=O)Oc2ccc(NC(=O)C(C)C)cc2)cn1,test_scaffolds
Cn1cc(S(=O)(=O)N2CCCCCC2C=Cc2ccccc2)cn1,test_scaffolds
Cc1n[nH]c(C)c1CC(=O)NCCCc1c(C)noc1C,test_scaffolds
Cc1oc(S(N)(=O)=O)cc1C(=O)NCCc1c[nH]c2ccccc12,test_scaffolds
Cc1oc(S(N)(=O)=O)cc1C(=O)NCCc1cccs1,test_scaffolds
Cc1oc(S(N)(=O)=O)cc1C(=O)Nc1ccc2c(c1)CCC2,test_scaffolds
Cc1oc(S(N)(=O)=O)cc1C(=O)Nc1cccnc1,test_scaffolds
Cc1oc(S(N)(=O)=O)cc1C(=O)Nc1ccc(N(C)C)nc1,test_scaffolds
Cc1csc(C(C)NC(=O)c2cc(S(N)(=O)=O)oc2C)n1,test_scaffolds
Cc1oc(S(N)(=O)=O)cc1C(=O)Nc1ccc2ncccc2c1,test_scaffolds
Cc1ccncc1NC(=O)c1cc(S(N)(=O)=O)oc1C,test_scaffolds
CCC(NC(=O)c1cc(S(N)(=O)=O)oc1C)c1nc(C)cs1,test_scaffolds
Cc1oc(S(N)(=O)=O)cc1C(=O)NCC(C)(C)c1cccs1,test_scaffolds
Cc1oc(S(N)(=O)=O)cc1C(=O)N1CCc2ccccc2CC1,test_scaffolds
Cc1csc(CN(C)C(=O)c2cc(S(N)(=O)=O)oc2C)n1,test_scaffolds
Cc1oc(S(N)(=O)=O)cc1C(=O)NCC(C)c1cccs1,test_scaffolds
Cc1ccc(CC(C)NC(=O)c2cc(S(N)(=O)=O)oc2C)s1,test_scaffolds
CCC(NC(=O)c1cc(S(N)(=O)=O)oc1C)c1nccs1,test_scaffolds
Cc1oc(S(N)(=O)=O)cc1C(=O)NCC(C)c1ccsc1,test_scaffolds
Cc1oc(S(N)(=O)=O)cc1C(=O)N(C)Cc1nccs1,test_scaffolds
CCc1cnc(CN(C)C(=O)c2cc(S(N)(=O)=O)oc2C)s1,test_scaffolds
Cc1cnc(C(C)NC(=O)c2cc(S(N)(=O)=O)oc2C)s1,test_scaffolds
CC(=O)Nc1cccc(OC(=O)C(C)Sc2ccccn2)c1,test_scaffolds
CCOc1ccc(OC(=O)C(C)Sc2ccccn2)cc1,test_scaffolds
CC(Sc1ccccn1)C(=O)NC1CCSc2c(F)cccc21,test_scaffolds
CC(Sc1ccccn1)C(=O)Nc1ccccn1,test_scaffolds
CC(Sc1ccccn1)C(=O)Nc1ccc(F)cn1,test_scaffolds
Cc1cccc(CNC(=O)C(C)Sc2ccccn2)n1,test_scaffolds
CC(Sc1ccccn1)C(=O)Nc1nc(C(C)C)cs1,test_scaffolds
Cc1ncc(CNC(=O)C(C)Sc2ccccn2)s1,test_scaffolds
CC(Sc1ccccn1)C(=O)Nc1ccc(N(C)C)cn1,test_scaffolds
CC(Sc1ccccn1)C(=O)N(C)CC1CCCC1,test_scaffolds
CSc1sc(NC(=O)C(C)Sc2ccccn2)nc1C,test_scaffolds
COc1c(C)cnc(CNC(=O)C(C)Sc2ccccn2)c1C,test_scaffolds
Cc1noc(CN2CCN(C(=O)C(C)Sc3ccccn3)CC2)n1,test_scaffolds
CC(Sc1ccccn1)C(=O)N1CCCC1C(N)=O,test_scaffolds
Cc1ncsc1CNC(=O)C(C)Sc1ccccn1,test_scaffolds
CC(Sc1ccccn1)C(=O)NCC1(C)CCCC1,test_scaffolds
CCc1ncc(CN(C)C(=O)C(C)Sc2ccccn2)s1,test_scaffolds
Cc1csc(N(C)C(=O)C(C)Sc2ccccn2)n1,test_scaffolds
CC(NC(=O)C(C)Sc1ccccn1)C(=O)N1CCCCC1C,test_scaffolds
COCc1csc(NC(=O)C(C)Sc2ccccn2)n1,test_scaffolds
CCNC(=O)c1ccc(OC(=O)C(C)Sc2ccccn2)cc1,test_scaffolds
CC(=O)c1cnc(NC(=O)C(C)Sc2ccccn2)s1,test_scaffolds
CCc1ccc(C2COCCN2C(=O)C(C)Sc2ccccn2)o1,test_scaffolds
CC(Sc1ccccn1)C(=O)NCCc1cc2ccccc2o1,test_scaffolds
Cc1ccccc1C1CN(C(=O)C(C)Sc2ccccn2)CCO1,test_scaffolds
CC(Sc1ccccn1)C(=O)NC1CCCN(c2cnn(C)c2)C1,test_scaffolds
Cc1nc(C)c(CNC(=O)C(C)Sc2ccccn2)s1,test_scaffolds
Cc1nnc(-c2cccc(NC(=O)C(C)Sc3ccccn3)c2)o1,test_scaffolds
CC(Sc1ccccn1)C(=O)Nc1ncc(C(C)C)s1,test_scaffolds
CCc1cnc(NC(=O)C(C)Sc2ccccn2)s1,test_scaffolds
CC(Sc1ccccn1)C(=O)N1CCC(C)(C)C1,test_scaffolds
C#CCN(Cc1cccc(C)n1)C(=O)C(C)Sc1ccccn1,test_scaffolds
CC(Sc1ccccn1)C(=O)N1CCC(Cc2cnn(C)c2)C1,test_scaffolds
CCOCC1CCN(C(=O)C(C)Sc2ccccn2)C1,test_scaffolds
COCC1CCCN1C(=O)C(C)Sc1ccccn1,test_scaffolds
CC(Sc1ccccn1)C(=O)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
CC(C)CCOC1CCN(C(=O)C(C)Sc2ccccn2)C1,test_scaffolds
Cc1nc2ccc(N(C)C(=O)C(C)Sc3ccccn3)cc2s1,test_scaffolds
CCN(Cc1ccccn1)C(=O)C(C)Sc1ccccn1,test_scaffolds
CC(C)C(=O)Nc1ccc(OC(=O)C(C)Sc2ccccn2)cc1,test_scaffolds
N#Cc1cccc(CNC(=O)Cc2cccc(F)c2F)c1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)Cc1cccc(F)c1F,test_scaffolds
O=C(Cc1cccc(F)c1F)NCc1nc2ccccc2[nH]1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)Cc2cccc(F)c2F)cc1,test_scaffolds
OCC1(c2ccc(Br)cc2)OCCO1,test_scaffolds
CN(Cc1cscn1)C(=O)c1c(F)cc(Br)cc1F,test_scaffolds
COC(=O)C1CCN1C(c1ccccc1)c1ccccc1,test_scaffolds
O=C(OCc1ccccc1)N1CCCC1c1nc[nH]n1,test_scaffolds
CC(C)(C)OC(=O)N1CCOc2ncc(Br)cc2C1,test_scaffolds
COC(=O)CCC(=O)Nc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)C(C)c2ncc(C(C)(C)C)o2)nc1,test_scaffolds
COc1ccccc1NC1CCN(C(=O)NCC2CCCO2)CC1,test_scaffolds
CC(c1ncc(C(C)(C)C)o1)S(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
C=CCn1c(C)nnc1S(=O)Cc1ncc(-c2cccs2)o1,test_scaffolds
Cc1ccncc1NS(=O)(=O)c1ccc2c(c1)OCCCO2,test_scaffolds
CC(=O)N1CCCc2cc(S(=O)(=O)Nc3cnccc3C)ccc21,test_scaffolds
Cc1nc(-c2cccc(-c3nc(-c4cccs4)no3)c2)n[nH]1,test_scaffolds
Cc1noc(CCc2nc(C3CCCCC3)no2)n1,test_scaffolds
Cc1noc(CCc2nc(CC(=O)Nc3ccccc3)no2)n1,test_scaffolds
Cc1noc(CCc2nc(-c3cccnc3Oc3ccccc3)no2)n1,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2cc(-c3nc(C(C)(C)OC)no3)cnc21,test_scaffolds
COC(C)(C)c1noc(-c2csc(-c3ccsc3)n2)n1,test_scaffolds
COC(C)(C)c1noc(-c2cc3cc(C)ccc3o2)n1,test_scaffolds
COc1cccc2c(C)c(-c3nc(C(C)(C)OC)no3)oc12,test_scaffolds
COC(C)(C)c1noc(Cc2c(C)nc(-c3cccnc3)[nH]c2=O)n1,test_scaffolds
COC(C)(C)c1noc(Cc2ccc(-n3cccn3)cc2)n1,test_scaffolds
COC(C)(C)c1noc(Cn2nnc3ccccc3c2=O)n1,test_scaffolds
COC(C)(C)c1noc(CNS(=O)(=O)c2cccs2)n1,test_scaffolds
COC(C)(C)c1noc(-c2csc(-c3ccco3)n2)n1,test_scaffolds
COC(C)(C)c1noc(-c2nc(-c3ccco3)sc2C)n1,test_scaffolds
COC(C)(C)c1noc(CCS(=O)(=O)c2ccc(C)cc2)n1,test_scaffolds
COC(C)(C)c1noc(Cn2c(C3CC3)nc3ccccc32)n1,test_scaffolds
COC(C)(C)c1noc(-c2cc(-c3cccc(Cl)c3)no2)n1,test_scaffolds
COC(C)(C)c1noc(-c2csc(-c3ccc(C)o3)n2)n1,test_scaffolds
COC(C)(C)c1noc(Cn2c(=O)n(C)c3ccccc32)n1,test_scaffolds
COC(C)(C)c1noc(CCn2ncc(=O)c3ccccc32)n1,test_scaffolds
COC(C)(C)c1noc(Cn2nc(C)c(Cl)c2C)n1,test_scaffolds
COC(C)(C)c1noc(-c2oc3c(c2C)C(=O)CCC3)n1,test_scaffolds
COC(C)(C)c1noc(-c2oc3c(c2C)C(=O)CC(C)(C)C3)n1,test_scaffolds
COC(C)(C)c1noc(-c2ccc(SCc3cccnc3)cc2)n1,test_scaffolds
COc1ccc2oc(-c3nc(C(C)(C)OC)no3)c(C)c2c1,test_scaffolds
COC(C)(C)c1noc(-c2ccc(-c3nc(C)no3)cc2)n1,test_scaffolds
COC(=O)c1ccc(-c2nc(C(C)(C)OC)no2)nc1,test_scaffolds
COC(C)(C)c1noc(Cn2cnc3c(C)cccc3c2=O)n1,test_scaffolds
CCn1c(=O)n(Cc2nc(C(C)(C)OC)no2)c2ccccc21,test_scaffolds
COC(C)(C)c1noc(CNC(=O)c2cc3c(s2)CCCC3)n1,test_scaffolds
COC(C)(C)c1noc(-c2cn(-c3ccccc3Cl)nn2)n1,test_scaffolds
COC(C)(C)c1noc(-c2ccc(-c3ccco3)[nH]c2=O)n1,test_scaffolds
COC(C)(C)c1noc(C=Cc2nc3ccccc3s2)n1,test_scaffolds
COC(C)(C)c1noc(-c2cc(CC(C)C)n[nH]2)n1,test_scaffolds
COC(C)(C)c1noc(-c2ccc(=O)n(-c3ccc(F)cc3)n2)n1,test_scaffolds
COC(C)(C)c1noc(-c2cnn(Cc3ccccc3Cl)c2)n1,test_scaffolds
COC(C)(C)c1noc(-c2ccc(=O)n(-c3ccccc3)n2)n1,test_scaffolds
CCCc1cc(-c2nc(C(C)(C)OC)no2)[nH]n1,test_scaffolds
COC(C)(C)c1noc(-c2cccc(N3CCOC3=O)c2)n1,test_scaffolds
COC(C)(C)c1noc(-c2ccc(Cl)cn2)n1,test_scaffolds
COC(C)(C)c1noc(CC(C)S(=O)(=O)c2ccc(F)cc2)n1,test_scaffolds
COC(C)(C)c1noc(-c2cc3nc(C)ccc3o2)n1,test_scaffolds
COC(C)(C)c1noc(-c2cccc(-n3ccnc3)c2)n1,test_scaffolds
COC(C)(C)c1noc(-c2cc(C(C)C)nn2C)n1,test_scaffolds
COC(C)(C)c1noc(-c2cc3ccccc3oc2=O)n1,test_scaffolds
COC(C)(C)c1noc(C2CCCN(C(=O)Nc3ccccc3)C2)n1,test_scaffolds
COC(C)(C)c1noc(CCc2nc(-c3ccsc3)no2)n1,test_scaffolds
COC(C)(C)c1noc(-c2cn(-c3ccccc3)nn2)n1,test_scaffolds
COC(C)(C)c1noc(C(C)n2nc(C)cc2C)n1,test_scaffolds
COC(C)(C)c1noc(-c2[nH]nc(C(C)C)c2Br)n1,test_scaffolds
COC(C)(C)c1noc(-c2nnn(-c3ccc(C)cc3)c2C)n1,test_scaffolds
COC(C)(C)c1noc(CC(C)NC(=O)C2CCCC2)n1,test_scaffolds
COC(C)(C)c1noc(CCN2C(=O)CCc3cc(F)ccc32)n1,test_scaffolds
COC(C)(C)c1noc(-c2cn(Cc3cccc(Cl)c3)nc2C)n1,test_scaffolds
COC(C)(C)c1noc(Cn2c(=O)[nH]c3ccccc32)n1,test_scaffolds
COc1cccc2cc(-c3nc(C(C)(C)OC)no3)oc12,test_scaffolds
COC(C)(C)c1noc(-c2cc(C(C)(C)C)n[nH]2)n1,test_scaffolds
COC(C)(C)c1noc(-c2cccc(-n3ccnc3SC)c2)n1,test_scaffolds
COC(C)(C)c1noc(-c2nnn(-c3cccc(Cl)c3)c2C)n1,test_scaffolds
COC(C)(C)c1noc(C2(C)CCCN2C(=O)c2ccccc2)n1,test_scaffolds
COC(C)(C)c1noc(-c2cc3cc(F)ccc3oc2=O)n1,test_scaffolds
COC(C)(C)c1noc(CCn2cc(Br)ccc2=O)n1,test_scaffolds
COC(C)(C)c1noc(C(C)NS(=O)(=O)c2cccs2)n1,test_scaffolds
COC(C)(C)c1noc(CCc2nc(-c3ccco3)no2)n1,test_scaffolds
COC(C)(C)c1noc(-c2cn(-c3ccc(F)cc3)nn2)n1,test_scaffolds
N#Cc1cnc(SCC#Cc2ccc(Cl)cc2)nc1N,test_scaffolds
O=C(CSc1nc(-c2cccnc2)n[nH]1)Nc1ccncc1,test_scaffolds
O=C(CSc1ncnc2nc[nH]c12)Nc1ccncc1,test_scaffolds
CS(=O)(=O)N1CCCC(CSc2ncnc3nc[nH]c23)C1,test_scaffolds
Cc1cc(Cl)cc2nc(SCC(=O)Nc3ccncc3)oc12,test_scaffolds
CCCCc1nnc(SCC2CCCN(S(C)(=O)=O)C2)n1N,test_scaffolds
CCc1ccc(C(C)NC(=O)Cn2cc(Cl)c(=O)[nH]c2=O)cc1,test_scaffolds
CCOc1cccc(CNC(=O)Cn2cc(Cl)c(=O)[nH]c2=O)c1,test_scaffolds
O=C(Cn1cc(Cl)c(=O)[nH]c1=O)NCc1cc(F)cc(F)c1,test_scaffolds
CC(C)CN(C(=O)Cn1cc(Cl)c(=O)[nH]c1=O)C1CC1,test_scaffolds
Cc1sc(NC(=O)Cn2cc(Cl)c(=O)[nH]c2=O)c(C)c1C,test_scaffolds
Cc1ccccc1Cc1noc(Cn2cc(Cl)c(=O)[nH]c2=O)n1,test_scaffolds
Cc1cccc(CNC(=O)Cn2cc(Cl)c(=O)[nH]c2=O)c1,test_scaffolds
O=C(Cn1cc(Cl)c(=O)[nH]c1=O)NC1CCOc2ccccc21,test_scaffolds
CC(C)C(NC(=O)Cn1cc(Cl)c(=O)[nH]c1=O)c1ccccc1,test_scaffolds
CC(NC(=O)Cn1cc(Cl)c(=O)[nH]c1=O)c1ccc(F)cc1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)Cn1cc(Cl)c(=O)[nH]c1=O,test_scaffolds
CCOC(=O)c1c(Cn2cc(Cl)c(=O)[nH]c2=O)oc2ccccc12,test_scaffolds
CC(C)(C)N(Cc1ccccc1)C(=O)Cn1cc(Cl)c(=O)[nH]c1=O,test_scaffolds
CCCN(Cc1ccc(C)cc1)C(=O)Cn1cc(Cl)c(=O)[nH]c1=O,test_scaffolds
COCc1cccc(CNC(=O)Cn2cc(Cl)c(=O)[nH]c2=O)c1,test_scaffolds
O=c1[nH]c(=O)n(Cc2nc(-c3ccoc3)no2)cc1Cl,test_scaffolds
O=C(Cn1cc(Cl)c(=O)[nH]c1=O)NCCCOC1CCCCC1,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cn1cc(Cl)c(=O)[nH]c1=O,test_scaffolds
CCCC(NC(=O)Cn1cc(Cl)c(=O)[nH]c1=O)c1ccccc1,test_scaffolds
COc1ccc(CN(C)C(=O)Cn2cc(Cl)c(=O)[nH]c2=O)cc1,test_scaffolds
COCc1ccccc1CNC(=O)Cn1cc(Cl)c(=O)[nH]c1=O,test_scaffolds
CS(=O)(=O)N1CCCC(CSc2nnc(C3CC3)s2)C1,test_scaffolds
COc1cccc(OC)c1OCC(=O)Nc1ccnn1C1CCCC1,test_scaffolds
CNC(=O)c1cccc(OCC(=O)Nc2ccnn2C2CCCC2)c1,test_scaffolds
CNC(=O)c1ccccc1OCC(=O)Nc1ccnn1C1CCCC1,test_scaffolds
COc1ccc(OCC(=O)Nc2ccnn2C2CCCC2)cc1F,test_scaffolds
NC(=O)Cc1cccc(OCC(=O)Nc2ccnn2C2CCCC2)c1,test_scaffolds
O=C(COc1cc(F)cc(F)c1)Nc1ccnn1C1CCCC1,test_scaffolds
Cc1cc(C#N)ccc1OCC(=O)Nc1ccnn1C1CCCC1,test_scaffolds
Cc1ccc(C(N)=O)cc1OCC(=O)Nc1ccnn1C1CCCC1,test_scaffolds
C#CCOc1ccccc1OCC(=O)Nc1ccnn1C1CCCC1,test_scaffolds
CCCC1CCc2c(sc(=O)n2CC(=O)Nc2cc(C)nn2C)C1,test_scaffolds
COc1ccc(OCC(=O)Nc2ccnn2C2CCCC2)cc1C,test_scaffolds
Cc1cc(NC(=O)Cn2c(=O)oc3cccnc32)n(C(C)(C)C)n1,test_scaffolds
Cc1oc(-c2ccco2)nc1Cn1c(=O)oc2cccnc21,test_scaffolds
CC(C)(C)c1noc(Cn2c(=O)oc3cccnc32)n1,test_scaffolds
COc1ccc2c(c1)CCCN2C(=O)Cn1c(=O)oc2cccnc21,test_scaffolds
CCc1nc(CC)n(CC(=O)Nc2cc(C)nn2C)n1,test_scaffolds
CCc1nc(CC)n(CC(=O)Nc2cc(C)nn2C(C)(C)C)n1,test_scaffolds
COc1ccc(OCC(=O)Nc2ccnn2C2CCCC2)cc1OC,test_scaffolds
CC(O)c1cccc(OCCOc2ccc(S(C)(=O)=O)cc2)c1,test_scaffolds
CCc1ccc(CNC(=O)COc2cccc(C(C)O)c2)s1,test_scaffolds
COc1cc(C#N)ccc1OCCOc1cccc(C(C)O)c1,test_scaffolds
CC(O)c1cccc(OCCOc2cccc(S(C)(=O)=O)c2)c1,test_scaffolds
CCN(C(=O)c1[nH]nc2c1CCCC2)C(C)c1ccncc1,test_scaffolds
C#CCN1CCN(C(=O)CNc2ccc(NC(=O)C3CC3)cc2)CC1,test_scaffolds
C#CCN1CCN(C(=O)CNc2ccc(C)c(-n3cnnn3)c2)CC1,test_scaffolds
C#CCN1CCN(C(=O)CNc2cc(-n3cnnn3)ccc2F)CC1,test_scaffolds
N#Cc1ccc(Oc2cccc(NCc3nccn3C(F)F)c2)cc1,test_scaffolds
Fc1ccc(-n2cccn2)c(NCc2nccn2C(F)F)c1,test_scaffolds
CC(=O)NC(C)(C)C(=O)NCCc1nc(-c2ccccc2)c(C)s1,test_scaffolds
C#CCNc1ccc(S(=O)(=O)N2CCCC2)c(OC)c1,test_scaffolds
CCCCNc1ccc(S(=O)(=O)N2CCCC2)c(OC)c1,test_scaffolds
Cc1sc(CCNC(=O)Cc2ccon2)nc1-c1ccccc1,test_scaffolds
Cc1cc(CC(=O)NCCc2nc(-c3ccccc3)c(C)s2)no1,test_scaffolds
Cc1cccc(Cl)c1NCC(=O)N(C)Cc1ccco1,test_scaffolds
Cc1cccc(C(N)=O)c1NCC(=O)N(C)Cc1cnn(C)c1,test_scaffolds
Cc1cccc(C(N)=O)c1NCC(=O)N(C)CC1CCCCC1,test_scaffolds
Cc1cccc(C(N)=O)c1NCC(=O)N(C)Cc1ccco1,test_scaffolds
Cc1cccc(C(N)=O)c1NCC(=O)NCC1CCCCC1,test_scaffolds
Cc1cccc(C(N)=O)c1NC1CCN(c2sccc2C#N)C1=O,test_scaffolds
CC(C)(C)c1cnc(CNc2cccc(Cn3cnnc3)c2)o1,test_scaffolds
Cc1cccc(C(C)C)c1NCC(=O)N(C)Cc1cnn(C)c1,test_scaffolds
Cc1cccc(C(C)C)c1NCC(=O)NCc1ccco1,test_scaffolds
Cc1cccc(C(C)C)c1NCC(=O)N(C)Cc1ccco1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
O=C(CC1(O)CCCC1)Nc1cccc(Oc2cccnn2)c1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(Oc3cccnn3)c2)c(C)n1C1CC1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(C)NC(=O)c3ccc[nH]3)cc2)n1,test_scaffolds
O=c1cc(CNS(=O)(=O)Cc2cccc(F)c2)c2ccccc2[nH]1,test_scaffolds
Cc1ccccc1CS(=O)(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
Cc1cccc(Cl)c1NC(=O)CCc1nc(-c2cccnc2)no1,test_scaffolds
Cc1cc(C(=O)Nc2c(C)cccc2Cl)ccc1-n1cncn1,test_scaffolds
Cc1cccc(Cl)c1NC(=O)c1ccc(-n2cncn2)c(F)c1,test_scaffolds
Cc1cc(-n2cncn2)ccc1C(=O)Nc1c(C)cccc1Cl,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1c(C)cccc1Cl,test_scaffolds
Cc1nc(C)n(-c2ccc(C(=O)Nc3c(C)cccc3Cl)cc2)n1,test_scaffolds
CS(=O)c1ccc(CNCCc2cccs2)cc1,test_scaffolds
CS(=O)c1ccc(CNc2cccc(NC(=O)C3CC3)c2)cc1,test_scaffolds
CC(NCc1ccc(S(C)=O)cc1)C(=O)NCc1ccccc1,test_scaffolds
CC(C)c1noc(CCNCc2ccc(S(C)=O)cc2)n1,test_scaffolds
Cc1ccc(CCNCc2ccc(S(C)=O)cc2)cn1,test_scaffolds
CS(=O)c1ccc(CNCC(C)(C)c2cccs2)cc1,test_scaffolds
Cc1ccc(-c2nc(CNc3ccc4c(c3)n(C)c(=O)n4C)co2)cc1,test_scaffolds
Cc1ccc(-c2nc(CNCCc3ncc(C)s3)co2)cc1,test_scaffolds
CC(CNCc1ccc(S(C)=O)cc1)c1cccs1,test_scaffolds
CS(=O)c1ccc(CNCCc2cc3ccccc3o2)cc1,test_scaffolds
CS(=O)c1ccc(CNCC(C)(O)c2cccs2)cc1,test_scaffolds
CS(=O)c1ccc(CNc2cccc(Cn3cnnc3)c2)cc1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(Sc2ncccn2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(Sc2ncc(F)cn2)C1,test_scaffolds
Cc1ccnc(SC2CCCN(C(=O)OC(C)(C)C)C2)n1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(CSc2ccncc2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(Sc2ncccc2C#N)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(Sc2cc(C#N)ccn2)C1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2=O)cc1,test_scaffolds
COC(=O)c1ccc2c(c1)CN(Cc1cccc(OC)c1)C(=O)CO2,test_scaffolds
COC(=O)c1cc(OC)c2cc(Cl)ccc2n1,test_scaffolds
CCOC(=O)Cn1nc2c(cnc3ccc(F)cc32)c1O,test_scaffolds
CCOC(=O)Cn1nc2c(cnc3ccc(Cl)cc32)c1O,test_scaffolds
CCOC(=O)Cn1nc2c(cnc3ccc(OC)cc32)c1O,test_scaffolds
CCOC(=O)Cn1nc2c(cnc3ccc(C)cc32)c1O,test_scaffolds
Cn1cc(C#N)c(=O)c2cc(F)c(N3CCOCC3)cc21,test_scaffolds
CCn1cc(C#N)c(=O)c2cc(F)c(N3CCOCC3)cc21,test_scaffolds
Cn1cc(S(C)(=O)=O)c(=O)c2cc(F)c(N3CCOCC3)cc21,test_scaffolds
Cc1oncc1CN1CCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)c2cc3c(CO)cnc(C)c3oc2=O)cc1,test_scaffolds
CCCn1c2ccc(OCC)cc2c(=O)c2cccnc21,test_scaffolds
O=C(NCC1CCc2ccccc2N1)c1noc(-c2cccnc2)n1,test_scaffolds
Cc1cccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)cc1,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1ccccc1F,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1ccccc1Cl,test_scaffolds
O=C(c1noc(-c2cccnc2)n1)N1CCC1c1ccc(Cl)cc1,test_scaffolds
Cc1cc(=O)n(C)cc1NC(=O)c1cccc(Nc2cnccn2)c1,test_scaffolds
Cc1cc(=O)n(C)cc1NC(=O)c1c(C)c2ccccc2oc1=O,test_scaffolds
Cc1cc(=O)n(C)cc1NC(=O)c1cn(CC(C)C)c2ccccc12,test_scaffolds
Cc1cc(=O)n(C)cc1NC(=O)c1c(C)c2ccccc2[nH]c1=O,test_scaffolds
Cc1cc(=O)n(C)cc1NC(=O)Cn1c(=O)[nH]c2ccccc21,test_scaffolds
CSc1nc(C2CC2)cc(C(=O)N2CCC(O)C2)c1C#N,test_scaffolds
CC(C)(C)c1ccc(C(=O)NCCC(=O)N2CCC(O)C2)cc1,test_scaffolds
Cc1ccc(C(=O)c2ccccc2C(=O)N2CCC(O)C2)cc1,test_scaffolds
O=C(c1cccc(S(=O)(=O)Cc2ccccc2)c1)N1CCC(O)C1,test_scaffolds
CCn1c(SCC(=O)N2CCC(O)C2)nnc1-c1cccc(C)c1,test_scaffolds
NC(=O)c1ccccc1OCc1cccc(C(=O)N2CCC(O)C2)c1,test_scaffolds
O=C(Cc1cccc(OCc2ccc(Cl)cc2)c1)N1CCC(O)C1,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)N2CCC(O)C2)c1,test_scaffolds
O=C(NC(Cc1ccccc1)C(=O)N1CCC(O)C1)c1cccnc1,test_scaffolds
CCCc1c(C(=O)N2CCC(O)C2)[nH]c(C)c1C(=O)OC,test_scaffolds
CC(C)CNC(=O)N1CCCC(CC(=O)N2CCC(O)C2)C1,test_scaffolds
Cc1ccc(Oc2ccc(OCC(=O)N3CCC(O)C3)cc2)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)c2ccccc2C(=O)N2CCC(O)C2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(O)C2)cc1C,test_scaffolds
COc1ccc2c(ccn2CC(=O)N2CCC(O)C2)c1,test_scaffolds
CC(C(=O)N1CCC(O)C1)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1nc(SCC(=O)N2CCC(O)C2)c(C#N)c(C)c1C,test_scaffolds
O=C(NCc1n[nH]c(=O)[nH]1)c1c(F)c(F)cc(F)c1F,test_scaffolds
CCc1ccc(C(C)(C)C(=O)NCc2n[nH]c(=O)[nH]2)cc1,test_scaffolds
CC(C)(C)C(=O)Nc1ccccc1C(=O)NCc1n[nH]c(=O)[nH]1,test_scaffolds
CC(C)(C(=O)NCc1n[nH]c(=O)[nH]1)c1cccc(F)c1,test_scaffolds
CCC(CC)(C(=O)NCc1n[nH]c(=O)[nH]1)c1ccccc1,test_scaffolds
CC(C)COc1ccc(C(C)(C)C(=O)NCc2n[nH]c(=O)[nH]2)cc1,test_scaffolds
CC(C)CC(=O)NC(C(=O)NCc1n[nH]c(=O)[nH]1)c1ccccc1,test_scaffolds
Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)NCc1n[nH]c(=O)[nH]1,test_scaffolds
CC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,test_scaffolds
CC(C)(C)OC(=O)N1CCc2ncc(Cl)cc2C1,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)NCc1nnc2ccccn12,test_scaffolds
Cc1ccc(C(C)NC(=O)N(CCCO)C2CCc3ccccc32)o1,test_scaffolds
O=C(CNC(=O)NCc1cc(=O)[nH]c2ccccc12)NC1CC1,test_scaffolds
C#CCN1C(=O)COc2cc(F)c(OC(=O)N3CCOCC3)cc21,test_scaffolds
Cc1nc(-c2cc(Br)ccc2O)cs1,test_scaffolds
Cc1nc(CNC(=O)N(CCCO)C2CCc3ccccc32)oc1C,test_scaffolds
O=C(NCc1cc2ccccc2[nH]1)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
CC1CCCC(CCNC(=O)NCc2cc(=O)[nH]c3ccccc23)C1,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)NC1CCCC(C2CC2)C1,test_scaffolds
CC(CNC(=O)NCc1cc(=O)[nH]c2ccccc12)c1ccsc1,test_scaffolds
O=C1CC(c2ccc3c(c2)OCO3)c2cnn(Cc3ccco3)c2N1,test_scaffolds
COC(=O)C1Oc2cc(C)oc(=O)c2C1c1ccc(OC)cc1,test_scaffolds
COC(=O)C1Oc2cc(C)oc(=O)c2C1c1ccc(OC)c(OC)c1,test_scaffolds
COC(=O)c1ccc(C2c3c(cc(C)oc3=O)OC2C(=O)OC)cc1,test_scaffolds
COC(=O)C1Oc2cc(C)oc(=O)c2C1c1ccc(OC)c(O)c1,test_scaffolds
COC(=O)C1Oc2cc(C)oc(=O)c2C1c1ccc(O)cc1,test_scaffolds
CC(C)CC(CCO)CNC(=O)N1CCC2(C1)OCCO2,test_scaffolds
O=S(=O)(c1cc(C(F)(F)F)ccc1C(F)(F)F)N1CCCC1,test_scaffolds
CC(C)C1C(=O)NCCN1C(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
CCc1ccccc1NC(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
CCOc1cccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
CCOC1CCCN(C(=O)NCc2cc(=O)[nH]c3ccccc23)C1,test_scaffolds
CCOc1ccccc1NC(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
Cc1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c(C)c1,test_scaffolds
CCOc1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)cc1,test_scaffolds
Cc1ccc(F)c(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1ccc(F)c(F)c1F,test_scaffolds
CC1CCN(C(=O)NCc2cc(=O)[nH]c3ccccc23)C(C)C1,test_scaffolds
C=CCOc1cccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
CN(C)c1ccccc1NC(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
Cc1c(Cl)cccc1NC(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
Cc1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)cc1C,test_scaffolds
Cc1ccc(F)cc1NC(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
Cc1cc(C)cc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
CSc1ccccc1NC(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1ccc(F)c(F)c1,test_scaffolds
Cc1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c(F)c1,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)N(CC1CC1)CC1CC1,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)N1CCCC(CO)C1,test_scaffolds
COC(=O)C1CCCN(C(=O)NCc2cc(=O)[nH]c3ccccc23)C1,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1ccc(Cl)c(F)c1,test_scaffolds
Cc1cccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c1C,test_scaffolds
CSc1cccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
CC1CCN(C(=O)NCc2cc(=O)[nH]c3ccccc23)CC1,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1ccc(Cl)cc1F,test_scaffolds
COc1ccc(C)cc1NC(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
COCCn1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)n1,test_scaffolds
CC(C)c1ccccc1NC(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
Cc1cc(F)ccc1NC(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
Cc1ccc(C)c(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
Cc1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c(Cl)c1,test_scaffolds
CC1CC(C)CN(C(=O)NCc2cc(=O)[nH]c3ccccc23)C1,test_scaffolds
CCc1cccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1cc(F)cc(F)c1,test_scaffolds
CC1CCCCN1C(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
COC(=O)C1CCN(C(=O)NCc2cc(=O)[nH]c3ccccc23)CC1,test_scaffolds
N#CCc1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)cc1,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1cccc(Cl)c1F,test_scaffolds
C#Cc1cccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
COCc1cccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
CNC(=O)C1CCCN(C(=O)NCc2cc(=O)[nH]c3ccccc23)C1,test_scaffolds
Cc1cc(C)c(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c(C)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1cc(Cl)ccc1F,test_scaffolds
CC(=O)NC1CCCN(C(=O)NCc2cc(=O)[nH]c3ccccc23)C1,test_scaffolds
CC(C)C1CCCCN1C(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
CCc1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)cc1,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1cc(F)ccc1F,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1ccc(F)cc1Cl,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
COCC1CCN(C(=O)NCc2cc(=O)[nH]c3ccccc23)CC1,test_scaffolds
CCOCC1CCCN(C(=O)NCc2cc(=O)[nH]c3ccccc23)C1,test_scaffolds
O=C(c1[nH]ncc1Br)N(CC1CCC1)CC(F)(F)F,test_scaffolds
O=C(c1n[nH]c2ccccc12)N(CC1CC1)CC(F)(F)F,test_scaffolds
CC(C)(C)C(C#N)NC(=O)c1[nH]nc2c1CCCC2,test_scaffolds
CCc1nc(COc2ccc(C(=O)NC(C#N)C(C)(C)C)cc2)no1,test_scaffolds
CC(C)(C)C(C#N)NC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1,test_scaffolds
Cc1ccc2ncc(C(=O)NC(C#N)C(C)(C)C)c(=O)n2c1,test_scaffolds
CC(C)(C)c1cc(CC2CCC(O)C(CNC(=O)C3CC3)O2)no1,test_scaffolds
COCc1cc(CC2CCC(O)C(CNC(=O)C3CCC3)O2)no1,test_scaffolds
COc1ccc(CN2CCOCC(Oc3cccc(C)n3)C2)cn1,test_scaffolds
CCNC(=O)N1CCOCC(Oc2ccccc2)C1,test_scaffolds
CS(=O)(=O)N1CCOCC(Oc2ccccc2)C1,test_scaffolds
CCCNC(=O)N1CCOCC(Oc2ccccc2)C1,test_scaffolds
COC1COCCN(Cc2cccc(Cl)c2)C1,test_scaffolds
COc1ccc(CN2CCOCC(OC)C2)cn1,test_scaffolds
COc1ccc(OC2COCCN(C(=O)CC(C)(C)C)C2)cc1,test_scaffolds
CCCNC(=O)N1CCOCC(Oc2ccc(OC)cc2)C1,test_scaffolds
CS(=O)(=O)N1CCOCC(OCc2ccccc2)C1,test_scaffolds
COCCN1CC2CN(C(=O)NCc3ccccc3)CCN2C1=O,test_scaffolds
CC(=O)N1CCC(N2CCN3C(=O)NCC3C2)CC1,test_scaffolds
O=C1NCC2CN(Cc3ccncc3F)CCN12,test_scaffolds
O=C1N(Cc2ccc(F)cc2)CC2CN(C3CCOCC3)CCN12,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,test_scaffolds
COCCNC(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
CN(C)S(=O)(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
CSc1ncccc1C(=O)NCC(O)(c1ccco1)C1CC1,test_scaffolds
O=C(Cc1cccs1)NCCC(O)c1ccccc1,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1ccc(F)cc1F,test_scaffolds
CCOc1ccccc1C(=O)NCCC(O)c1ccccc1,test_scaffolds
CCOc1ccc(C(=O)NCCC(O)c2ccccc2)cc1,test_scaffolds
CSc1ccccc1C(=O)NCCC(O)c1ccccc1,test_scaffolds
N#Cc1cccc(C(=O)N2CCN(CC(O)C3CC3)CC2)c1,test_scaffolds
Cn1nc(C(=O)N2CCN(CC(O)C3CC3)CC2)ccc1=O,test_scaffolds
Cn1cc(CC(=O)N2CCN(CC(O)C3CC3)CC2)c2ccccc21,test_scaffolds
N#Cc1ccc(C(=O)N2CCN(CC(O)C3CC3)CC2)cc1,test_scaffolds
CCCc1nnsc1C(=O)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
Cc1cccc(C(=O)N2CCN(CC(O)C3CC3)CC2)c1,test_scaffolds
Cc1cc(C)cc(C(=O)N2CCN(CC(O)C3CC3)CC2)c1,test_scaffolds
COc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
COc1cccc(C(=O)N2CCN(CC(O)C3CC3)CC2)c1,test_scaffolds
CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
CCOc1ccc(C(=O)N2CCN(CC(O)C3CC3)CC2)cc1,test_scaffolds
CC(C)Oc1ccc(C(=O)N2CCN(CC(O)C3CC3)CC2)cc1,test_scaffolds
COc1ccc(C(=O)N2CCN(CC(O)C3CC3)CC2)c(OC)c1,test_scaffolds
COc1cccc(C(=O)N2CCN(CC(O)C3CC3)CC2)c1OC,test_scaffolds
COc1cc(OC)cc(C(=O)N2CCN(CC(O)C3CC3)CC2)c1,test_scaffolds
O=C(c1ccccc1F)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
O=C(c1ccccc1Cl)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
O=C(c1cccc(Cl)c1)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
O=C(c1ccc(Cl)cc1)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
O=C(c1c(F)cccc1F)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
O=C(c1c(F)cccc1Cl)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
COc1ccc(Cl)cc1C(=O)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
O=C(c1ccccc1C(F)(F)F)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
O=C(c1cccc(C(F)(F)F)c1)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
O=C(c1ccc(C(F)(F)F)cc1)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
O=C(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1,test_scaffolds
CCOc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
O=C(CCCc1ccccc1)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
O=C(c1ccc(F)cc1F)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
O=C(c1ccc(F)cc1Cl)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
O=C(Cc1ccccc1Cl)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
Cc1nnsc1C(=O)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
COc1cccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)c1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)N1CCN(CC(O)C2CC2)CC1,test_scaffolds
Cn1cc(C(=O)N2CCN(CC(O)C3CC3)CC2)nn1,test_scaffolds
N#Cc1cccc(C(=O)N2CCN(CC(O)c3ccco3)CC2)c1,test_scaffolds
N#Cc1ccc(C(=O)N2CCN(CC(O)c3ccco3)CC2)cc1,test_scaffolds
CCOc1ccccc1C(=O)N1CCN(CC(O)c2ccco2)CC1,test_scaffolds
O=C(Cc1cccs1)N1CCN(CC(O)c2ccco2)CC1,test_scaffolds
O=C(c1cnccn1)N1CCN(CC(O)c2ccco2)CC1,test_scaffolds
CC(O)CN1CCN(C(=O)c2ccc(=O)n(C)n2)CC1,test_scaffolds
O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1,test_scaffolds
Cc1nc(-c2cccc(C(=O)NC(C#N)C(C)(C)C)c2)cs1,test_scaffolds
CC(C)(C)C(C#N)NC(=O)C1CSc2ccccc21,test_scaffolds
CC(C)(C)C(C#N)NC(=O)c1ccc2ccc(Cl)cc2n1,test_scaffolds
CC(C)(C)C(C#N)NC(=O)c1cccc2ncccc12,test_scaffolds
Cc1nc(-c2ccc(CC(=O)NC(C#N)C(C)(C)C)cc2)cs1,test_scaffolds
Cc1nc2c(c(C)c1CCC(=O)NC(C#N)C(C)(C)C)c(=O)[nH]n2C,test_scaffolds
Cc1nc2c(c(C)c1CC(=O)NC(C#N)C(C)(C)C)c(=O)[nH]n2C,test_scaffolds
Cc1nc(C2CCCC2)sc1C(=O)NC(C#N)C(C)(C)C,test_scaffolds
CC(C)(C)C(C#N)NC(=O)c1ccc(SCc2cccnc2)cc1,test_scaffolds
COc1ccc(C(=O)NCCCCN2CC(C)OC(C)C2)nn1,test_scaffolds
COc1ccnc(C(=O)NCCCCN2CC(C)OC(C)C2)c1,test_scaffolds
Cc1noc(C)c1C(C)C(=O)NCCCCN1CC(C)OC(C)C1,test_scaffolds
CC1CN(CCCCNC(=O)c2ccc(Cl)cn2)CC(C)O1,test_scaffolds
CC1CN(CCCCNC(=O)c2ccc(C#N)cn2)CC(C)O1,test_scaffolds
Cc1cc(C(=O)NCCCCN2CC(C)OC(C)C2)c(C)n1C1CC1,test_scaffolds
CC1CN(CCCCNC(=O)c2ccc(C(N)=O)cn2)CC(C)O1,test_scaffolds
CC1CN(CCCCNC(=O)C2CCOc3ccccc32)CC(C)O1,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CC(Cc3cccc(C)c3)C2)cc1,test_scaffolds
CC(O)CN1CCN(C(=O)NCc2cccs2)CC1,test_scaffolds
O=C(NCC(Cc1cccc(F)c1)N1CCCC1=O)c1ccccc1,test_scaffolds
O=C(NCC(Cc1cccc(F)c1)N1CCCCC1=O)C1CC1,test_scaffolds
O=C(NCC(Cc1cccc(F)c1)N1CCNC1=O)c1ccccn1,test_scaffolds
Cc1nnsc1C(=O)NCC(Cc1cccc(F)c1)n1cccc1,test_scaffolds
O=C(NC1CC(O)C(CO)C1)c1ccc2c(c1)OCO2,test_scaffolds
COc1ccc(CC(=O)NC2CC(O)C(CO)C2)cc1,test_scaffolds
COc1ccc(CC(=O)NC2CC(O)C(CO)C2)cc1OC,test_scaffolds
CCOc1ccc(CC(=O)NC2CC(O)C(CO)C2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)NC1CC(O)C(CO)C1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)NC1CC(O)C(CO)C1,test_scaffolds
Cc1cccc(CC(=O)NC2CC(O)C(CO)C2)c1,test_scaffolds
CCC(C(=O)NC1CC(O)C(CO)C1)c1ccccc1,test_scaffolds
O=C(Cc1ccccc1Cl)NC1CC(O)C(CO)C1,test_scaffolds
COc1nn(C)cc1C(=O)NC1CC(O)C(CO)C1,test_scaffolds
COc1cccc(CC(=O)NC2CC(O)C(CO)C2)c1,test_scaffolds
O=C(c1ccc(Oc2ccccc2)cc1)N1CCOCC1CO,test_scaffolds
Cn1nc(-c2ccc(F)cc2)cc1C(=O)N1CCOCC1CO,test_scaffolds
O=C(Nc1cnc(-n2cccn2)nc1)c1cnccn1,test_scaffolds
Cc1nccn1-c1ncc(NC(=O)c2cccnc2)cn1,test_scaffolds
Cc1nccn1-c1ncc(NC(=O)Nc2ccc(F)c(Cl)c2)cn1,test_scaffolds
O=C(Nc1cnc(N2CCOCC2)nc1)c1ccncc1,test_scaffolds
CC(C)C(=O)Nc1cnc(N2CCN(c3ccccc3)CC2)nc1,test_scaffolds
CN(CC#CCNC(=O)c1ccncc1)Cc1ccccc1,test_scaffolds
O=c1n(Cc2cccnc2)nc(C2CC2)n1-c1ccccc1,test_scaffolds
Cc1noc(-c2cccnc2N2CCC(NC(=O)C3CCCO3)C2)n1,test_scaffolds
O=c1c(-c2nc(-c3cnccn3)no2)cccn1Cc1ccccc1F,test_scaffolds
Cc1ccc(N2CCC(C(=O)NC(C)c3ccccc3)CC2)nn1,test_scaffolds
Cn1nc(N2CCCC(C(=O)NCCc3ccccc3)C2)ccc1=O,test_scaffolds
Cc1nc(-c2cccs2)sc1CNC(=O)Cc1c(C)noc1C,test_scaffolds
Cc1nc(C)c(CNC(=O)NC2CCCC2)s1,test_scaffolds
CC(C)Oc1ccc(C(=O)N2C3CCCC2COC3)cc1,test_scaffolds
O=C(c1ccc(Cl)cc1Cl)N1C2CCCC1COC2,test_scaffolds
COc1ncccc1C(=O)N1CC(Oc2nc3ccccc3s2)C1,test_scaffolds
Cc1cc(C(=O)NCCc2nc(-c3cccs3)c[nH]2)no1,test_scaffolds
CCCc1nnsc1C(=O)NCCc1nc(-c2ccco2)cn1C,test_scaffolds
Cn1nc(CNC(=O)c2cccn(C)c2=O)cc1-c1ccco1,test_scaffolds
Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)n(C)n1,test_scaffolds
Cn1nc(CNC(=O)COc2ccccc2F)cc1-c1ccco1,test_scaffolds
Cn1nc(CNC(=O)C2CC=CCC2)cc1-c1ccco1,test_scaffolds
Cn1nc(CNC(=O)c2ccsc2)cc1-c1cccs1,test_scaffolds
CCOC(=O)c1cnn2ccc(NC(=O)c3ccco3)cc12,test_scaffolds
CCOC(=O)c1cnn2ccc(NC(=O)c3c[nH]c4ccccc34)cc12,test_scaffolds
Cc1ccc(N2CC(C(=O)NCC(O)c3ccoc3)CC2=O)cc1C,test_scaffolds
COc1cccc(N2CC(C(=O)NCC(O)c3ccoc3)CC2=O)c1,test_scaffolds
CCNC(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
O=S(=O)(c1cccs1)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CCCC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1,test_scaffolds
Cc1nc(OCC(=O)NCc2ccc(F)cc2)cc(-n2cccn2)n1,test_scaffolds
COc1ncc(NC(=O)c2sc(-c3ccccc3)nc2C)cn1,test_scaffolds
O=S(=O)(NCCNc1cc(-n2cccc2)ncn1)c1ccccc1,test_scaffolds
Cc1nc(NCCNC(=O)c2ccccn2)cc(Nc2ccccn2)n1,test_scaffolds
COc1ccc(SCC2CCN(S(=O)(=O)C3CC3)CC2)cc1,test_scaffolds
CCCc1nnsc1C(=O)Nc1ccc(-n2ccnc2)nc1,test_scaffolds
O=C(C1CC(=O)N(C2CCOCC2)C1)N1CCCCC1,test_scaffolds
O=C(c1cc(-n2ccnc2)ccn1)N1CCOCC1,test_scaffolds
O=C(NCCc1ccncc1)c1cc(-n2ccnc2)ccn1,test_scaffolds
O=C(Nc1nc2c(s1)CCCC2)c1cc(-n2cccn2)ccn1,test_scaffolds
CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1,test_scaffolds
O=C(NCc1cccc(-c2nccs2)c1)c1cc(C2CC2)on1,test_scaffolds
O=C(NCc1ccc(-c2nccs2)cc1)c1ccc2c(c1)OCO2,test_scaffolds
Cc1cc(C)n(-c2nc(CCNC(=O)c3ccc[nH]c3=O)cs2)n1,test_scaffolds
Cc1cc(C)n(-c2nc(CCNC(=O)c3cc(C)on3)cs2)n1,test_scaffolds
Cc1cnc2n(c1=O)CC(C(=O)Nc1ccc3cn[nH]c3c1)CS2,test_scaffolds
Cn1cc(C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)nn1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1cc(C)on1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1cccc(C#N)c1,test_scaffolds
CCc1ccc(C(=O)N(CCOC)Cc2ccoc2)cc1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1cc(C)ccc1C,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccccc1OC,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1cccc(OC)c1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccccc1Cl,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1cccc(Cl)c1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1c(F)cccc1F,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccc(F)c(F)c1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1cccc(N(C)C)c1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1cccnc1SC,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1c(F)cccc1Cl,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1cccc(C(F)(F)F)c1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccccc1C(F)(F)F,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1cccc(Br)c1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccccc1Br,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1cc(C2CC2)on1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)Nc1cccs1,test_scaffolds
Cc1nc(C2CCCN(C(=O)c3c(C)noc3C)C2)cc(=O)[nH]1,test_scaffolds
CC(C)(C)OC(=O)c1ccc(-c2ccc[nH]c2=O)c(N)c1,test_scaffolds
O=C(c1ccc(Br)c2ccccc12)N1CCOCC1,test_scaffolds
N#Cc1ccccc1-c1cccc(C(=O)NC2CC2)c1,test_scaffolds
Fc1c(Cl)c(Br)cc2cccnc12,test_scaffolds
CCC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1,test_scaffolds
Cc1ccccc1CC1CN(C(=O)C2CCCN(C(=O)C3CC3)C2)C1,test_scaffolds
CCOc1ccc(C(=O)N2CCN(c3ccc(C)cc3)C(=O)C2)cc1,test_scaffolds
Cc1cccc(=O)n1CCC(=O)N1CCC(c2ccccc2F)C1,test_scaffolds
O=C1CCCN1CC1CCN(C(=O)C2CCc3ccccc3C2)CC1,test_scaffolds
COc1cccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)c1,test_scaffolds
Cc1c(Cn2ccnc2-c2nccn2C)oc2ccccc12,test_scaffolds
Cc1ccc(-c2noc(CCC(=O)N(C)C)n2)nn1,test_scaffolds
O=C(CC1CCCN1C(=O)c1cc(-c2ccco2)[nH]n1)c1ccccc1,test_scaffolds
CC(NC(=O)C1CCC1)C(=O)N1CCCC1CC(=O)c1ccccc1,test_scaffolds
O=C(CC1CCCN1C(=O)c1cscn1)c1ccccc1,test_scaffolds
O=C(CC1CCCN1C(=O)c1ccncc1F)c1ccccc1,test_scaffolds
CN(C)c1cc(C(=O)N2CCCC2CC(=O)c2ccccc2)ccn1,test_scaffolds
O=C(CC1CCCN1C(=O)c1ccncc1)c1ccccc1,test_scaffolds
Cc1nc(C(=O)N2CCCC2CC(=O)c2ccccc2)cs1,test_scaffolds
O=C(CC1CCCN1C(=O)c1ccc2ccccc2n1)c1ccccc1,test_scaffolds
O=C(CC1CCCN1C(=O)c1ccncc1Cl)c1ccccc1,test_scaffolds
CSc1cc(C(=O)N2CCCC2CC(=O)c2ccccc2)ccn1,test_scaffolds
CCOc1cc(C(=O)N2CCCC2CC(=O)c2ccccc2)ccn1,test_scaffolds
COc1ccccc1NC1CCN(C(=O)c2nccnc2N)CC1,test_scaffolds
COc1ccccc1NC1CCN(C(=O)CCN2CCCC2=O)CC1,test_scaffolds
COc1ccccc1NC1CCN(C(=O)c2cnccn2)CC1,test_scaffolds
COc1ccccc1NC1CCN(C(=O)C2CC3CCC2O3)CC1,test_scaffolds
COc1ccccc1NC1CCN(C(=O)c2ccc(C)nc2C)CC1,test_scaffolds
COc1ccccc1NC1CCN(C(=O)c2cccnc2OC)CC1,test_scaffolds
COc1ccccc1NC1CCN(C(=O)CCn2cc(C)cn2)CC1,test_scaffolds
COc1ccccc1NC1CCN(C(=O)c2ccc(C)nc2)CC1,test_scaffolds
COc1cc(NC2CCN(C(=O)c3cc[nH]c3C)CC2)cc(OC)c1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(C(N)=O)c(O)c1,test_scaffolds
Cc1c(C(=O)NCC(O)C2CCCC2)c(=O)oc2ccccc12,test_scaffolds
CC(C)c1nc(CN(C)C(=O)CN2CCOC2=O)cs1,test_scaffolds
CCCc1cc(C(=O)N2CCC(NC(C)=O)C2)no1,test_scaffolds
Cc1nc(C)c(CC(=O)N2CCCC2c2nc(C(C)C)no2)s1,test_scaffolds
Cc1ccc(N2CC(C)N(C(=O)c3cc(C)ccc3C)CC2=O)cc1,test_scaffolds
O=C(c1ccccn1)N1CCC(Cc2nncn2-c2ccccc2)CC1,test_scaffolds
O=C(Nc1ccc(F)cc1F)c1ccc(Oc2ncccn2)cc1,test_scaffolds
Cc1nc(NCCNC(=O)c2ccco2)cc(-n2cnc(C)c2C)n1,test_scaffolds
O=C(NCc1nncn1C1CC1)Nc1ccccc1-c1ccccc1,test_scaffolds
O=C(NCc1nncn1C1CC1)Nc1ccc(N2CCCC2=O)cc1,test_scaffolds
CC(CNC(=O)Nc1cnn(C)c1)CC1(C)OCCO1,test_scaffolds
Cc1nc2ccc(NC(=O)N(C)CCC#N)cc2o1,test_scaffolds
CCCCS(=O)(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
COc1nn(C)cc1C(=O)NCCCn1ccnc1-c1ccccc1,test_scaffolds
CCCCN(C(=O)c1cnn2c1OCCC2)c1ccccc1,test_scaffolds
O=C(c1cnn2c1OCCC2)N(CCO)c1ccccc1,test_scaffolds
O=C(Nc1cc(Cl)ccc1O)c1cnn2c1OCCC2,test_scaffolds
COC(=O)C1CN(C(=O)c2cnn3c2OCCC3)C1,test_scaffolds
O=C(Nc1ccccc1)Nc1cnc(-n2ccnc2)nc1,test_scaffolds
Cc1ccc(NC(=O)Nc2cnc(-n3ccnc3)nc2)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1NC(=O)Nc1cnc(-n2ccnc2)nc1,test_scaffolds
COc1cc(NC(=O)Nc2cnc(-n3ccnc3)nc2)cc(OC)c1,test_scaffolds
Cc1c(F)cccc1NC(=O)Nc1cnc(-n2ccnc2)nc1,test_scaffolds
CCc1cccc(NC(=O)Nc2cnc(-n3ccnc3)nc2)c1,test_scaffolds
O=C(Nc1cnc(-n2ccnc2)nc1)Nc1cccc(C(F)(F)F)c1,test_scaffolds
O=C(Nc1cnc(-n2ccnc2)nc1)Nc1ccccc1F,test_scaffolds
Cc1ccccc1NC(=O)Nc1cnc(-n2ccnc2)nc1,test_scaffolds
Cc1ccc(NC(=O)Nc2cnc(-n3ccnc3)nc2)c(Cl)c1,test_scaffolds
Cc1nccn1-c1ncc(NC(=O)Nc2ccccc2)cn1,test_scaffolds
COc1ccc(NC(=O)Nc2cnc(-n3ccnc3C)nc2)c(C)c1,test_scaffolds
CCc1ccccc1NC(=O)Nc1cnc(-n2ccnc2C)nc1,test_scaffolds
Cc1nccn1-c1ncc(NC(=O)Nc2ccccc2Cl)cn1,test_scaffolds
CCOc1ccccc1NC(=O)Nc1cnc(-n2ccnc2C)nc1,test_scaffolds
COCC(=O)Nc1cnc(N2CCN(c3ccccc3)CC2)nc1,test_scaffolds
Cn1c(C(F)(F)F)nn(CCNC(=O)CCc2ccccc2)c1=O,test_scaffolds
Cn1cc(C(=O)NCCn2nc(C(F)(F)F)n(C)c2=O)nn1,test_scaffolds
Cc1cc(=O)n(CCNC(=O)c2nc3nc(C)cc(C)n3n2)cn1,test_scaffolds
COc1ccc(C(=O)NCc2sc(-c3cccs3)nc2C)nn1,test_scaffolds
CCOC(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
COCCNC(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
O=C(c1cc(-c2ccco2)n[nH]1)N1CCC(Oc2ccccn2)CC1,test_scaffolds
COCC(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CCOCC(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CCC(C(=O)N1CCC(Oc2cnccn2)CC1)c1ccccc1,test_scaffolds
O=C(Cc1ccccc1Cl)N1CCC(Oc2cnccn2)CC1,test_scaffolds
Cc1cc(NC(=O)NC2C3CCC(C3)C2CO)ccc1-n1cnnn1,test_scaffolds
O=C(NCc1nncn1C1CC1)Nc1cccc(Cn2cccn2)c1,test_scaffolds
O=C(c1ccsc1)N1CCC(CSc2ccccn2)CC1,test_scaffolds
COCC(=O)N1CCC2(CCc3ccccc3O2)CC1,test_scaffolds
CCOCC(=O)N1CCC2(CCc3ccccc3O2)CC1,test_scaffolds
O=S(=O)(Cc1ccccc1)NCc1nc(-c2ccccc2)c[nH]1,test_scaffolds
O=C(Nc1cccnc1)c1cc(-n2cccn2)ccn1,test_scaffolds
O=C(c1n[nH]c2cc(F)ccc12)N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1nc(C(C)(C)C)cc(=O)n1CC(=O)Nc1ccc2c(c1)CCC2,test_scaffolds
CSc1cccc(NC(=O)Cn2cc(C(C)=O)c3ccccc32)c1,test_scaffolds
COc1ccccc1OCC#CCNC(=O)c1ccc(=O)n(C)n1,test_scaffolds
O=C(NCC(O)c1ccc2c(c1)CCO2)c1cc2ccccc2o1,test_scaffolds
Cc1nnnn1-c1cccc(NC(=O)NC2C3CCC(C3)C2CO)c1,test_scaffolds
O=C(NCc1cccs1)NCC(O)c1ccc2c(c1)CCO2,test_scaffolds
O=C(Nc1cc(F)ccc1O)C1CCCN(C(=O)NC2CCCC2)C1,test_scaffolds
O=C(NCC1(O)CCc2ccccc2C1)c1ccco1,test_scaffolds
O=C(NCC1(O)CCc2ccccc2C1)c1nc2ccccc2s1,test_scaffolds
COc1ccccc1NC(=O)NCC1(O)CCc2ccccc2C1,test_scaffolds
CC(Oc1ccccc1)C(=O)NCCC(O)c1ccc2c(c1)OCO2,test_scaffolds
O=C(COc1ccccc1F)NCCC(O)c1ccc2c(c1)OCO2,test_scaffolds
O=C(NCCC(O)c1ccc2c(c1)OCO2)NCc1ccc(F)cc1,test_scaffolds
Cc1csc(C(=O)NCCC(O)c2cc(C)oc2C)c1,test_scaffolds
CSc1ncccc1C(=O)NCCC(O)c1cc(C)oc1C,test_scaffolds
Cc1cc(C(O)CCNC(=O)C2COc3ccccc3O2)c(C)o1,test_scaffolds
COCC(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
CNc1nc(CNC(=O)Nc2ccccc2-c2noc(C)n2)cs1,test_scaffolds
O=C(NCc1nncn1C1CC1)Nc1ccn(Cc2ccccc2)n1,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1cccc(F)c1F,test_scaffolds
Cn1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)n1,test_scaffolds
Cn1ccc(NC(=O)N(CCCO)C2CCc3ccccc32)n1,test_scaffolds
COCCn1ccc(NC(=O)N(CCO)C2CCc3ccccc32)n1,test_scaffolds
COc1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c(C)c1,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1cc(F)ccc1Cl,test_scaffolds
Cc1cc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)ccc1F,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1cc(F)c(F)cc1F,test_scaffolds
Cc1ccc2cccc(NC(=O)N(C)CCC(C)O)c2n1,test_scaffolds
Cc1ccc2cccc(NC(=O)N(C)CCC#N)c2n1,test_scaffolds
C#CCOc1cccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
C#CCOc1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)cc1,test_scaffolds
CN(CCC#N)C(=O)Nc1ccc2oc(C(C)(C)C)nc2c1,test_scaffolds
CNc1nc(CNC(=O)Nc2cc(-c3nnco3)ccc2C)cs1,test_scaffolds
CCc1cc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)n(C)n1,test_scaffolds
CNc1nc(CNC(=O)Nc2ccc(OCC(C)C)nc2)cs1,test_scaffolds
CC(O)CCN(C)C(=O)Nc1ccc(OC2CCOC2)cc1,test_scaffolds
CN(CCC#N)C(=O)Nc1ccc(OC2CCOC2)cc1,test_scaffolds
O=C(NCc1nncn1C1CC1)Nc1cnn(-c2ccccc2)c1,test_scaffolds
CN(CCC#N)C(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
CN(CCC#N)C(=O)Nc1ccccc1OCC1CC1,test_scaffolds
CC(CNC(=O)Nc1cnn(CC(F)F)c1)CC1(C)OCCO1,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1cc(F)c(F)c(F)c1,test_scaffolds
CN(CCC#N)C(=O)Nc1ccc(COCc2ccccc2)cc1,test_scaffolds
O=C(NCCc1cn2ccccc2n1)Nc1cc(-c2ccccc2)on1,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1cc(-c2ccccc2)on1,test_scaffolds
CCc1nc(C(C)NC(=O)Nc2cc(-c3ccccc3)on2)cs1,test_scaffolds
CC(CNC(=O)Nc1cc(-c2ccccc2)on1)CN1CCOCC1,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2cc(-c3ccccc3)on2)c1C,test_scaffolds
Cc1nc(CN(C)C(=O)Nc2cc(-c3ccccc3)on2)cs1,test_scaffolds
CC(C)Cn1cc(NC(=O)Nc2cc(-c3ccccc3)on2)cn1,test_scaffolds
COCC(NC(=O)Nc1cc(-c2ccccc2)on1)c1ccco1,test_scaffolds
Cn1ncnc1CNC(=O)Nc1cc(-c2ccccc2)on1,test_scaffolds
CN(Cc1ncnn1C)C(=O)Nc1cc(-c2ccccc2)on1,test_scaffolds
O=C(NCc1nnc2ccccn12)Nc1cc(-c2ccccc2)on1,test_scaffolds
O=C(Nc1cnn(CC(F)F)c1)Nc1cc(-c2ccccc2)on1,test_scaffolds
CN(C)c1nc(CNC(=O)Nc2cc(-c3ccccc3)on2)cs1,test_scaffolds
CC(C)c1noc(CCNC(=O)Nc2cc(-c3ccccc3)on2)n1,test_scaffolds
CC(NC(=O)Nc1cc(-c2ccccc2)on1)c1cnn(C)c1,test_scaffolds
CC(c1ccco1)N(C)C(=O)Nc1cc(-c2ccccc2)on1,test_scaffolds
CC(C)c1nc(CNC(=O)Nc2cc(-c3ccccc3)on2)cs1,test_scaffolds
COCC(NC(=O)Nc1cc(-c2ccccc2)on1)c1ccc(C)o1,test_scaffolds
COCCN(Cc1ccco1)C(=O)Nc1cc(-c2ccccc2)on1,test_scaffolds
CCC(=O)N1CCCN(C(=O)Nc2cc(-c3ccccc3)on2)CC1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)Nc1cc(-c2ccccc2)on1,test_scaffolds
CN(CCC#N)C(=O)Nc1ccc(S(=O)(=O)NCC2CC2)cc1,test_scaffolds
CCCn1cc(NC(=O)NCC(C)CC2(C)OCCO2)cn1,test_scaffolds
O=C(Nc1cc(-c2ccccc2)ns1)NC1C2CCC(C2)C1CO,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)Nc1c(F)cc(F)cc1F,test_scaffolds
CC(C)Cn1cc(NC(=O)NCC(C)CC2(C)OCCO2)cn1,test_scaffolds
CC(CNC(=O)Nc1cnn(C(C)C)c1)CC1(C)OCCO1,test_scaffolds
Cc1c(F)cccc1NC(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
CNc1nc(CNC(=O)Nc2cc(C)cnc2OC)cs1,test_scaffolds
CC(O)CCN(C)C(=O)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
CN(CCC#N)C(=O)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
CC(O)CCN(C)C(=O)Nc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CN(CCC#N)C(=O)Nc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
N#Cc1cc(F)ccc1NC(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
O=c1[nH]c(-c2cc(Cl)ccc2O)nc2ccccc12,test_scaffolds
Cc1cc(C)n(-c2ccc(N3CC4CCC3C4)nc2)n1,test_scaffolds
CN(C(=O)c1ccnc(NCCOc2cccnc2)c1)c1ccccc1,test_scaffolds
Cn1ccnc(NC(=O)Cc2csc(-c3ccccc3)n2)c1=O,test_scaffolds
COc1cc(C(=O)Nc2nccn(C)c2=O)ccc1OC1CCCC1,test_scaffolds
Cn1ccnc(NC(=O)Cn2nc3ccccn3c2=O)c1=O,test_scaffolds
Cn1nc(C(C)(C)C)cc1C(=O)Nc1nccn(C)c1=O,test_scaffolds
Cn1ccnc(NC(=O)c2csc(-c3ccoc3)n2)c1=O,test_scaffolds
Cn1ccnc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1=O,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)Nc1nccn(C)c1=O,test_scaffolds
Cc1oc(-c2ccco2)nc1CC(=O)Nc1nccn(C)c1=O,test_scaffolds
Cn1ccnc(NC(=O)CSc2ccc(C(F)(F)F)cn2)c1=O,test_scaffolds
Cc1ccc(-c2cc(C(=O)Nc3nccn(C)c3=O)on2)cc1,test_scaffolds
Cn1ccnc(NC(=O)c2ccc(Cl)c3cccnc23)c1=O,test_scaffolds
Cn1ccnc(NC(=O)c2cc(-c3cccc(Cl)c3)no2)c1=O,test_scaffolds
CCC(C)n1ncc2c(C(=O)Nc3nccn(C)c3=O)cc(C)nc21,test_scaffolds
Cc1noc(C)c1CC(C)C(=O)Nc1nccn(C)c1=O,test_scaffolds
Cn1ccnc(NC(=O)C2CCCCN2C(=O)c2cccnc2)c1=O,test_scaffolds
Cc1nc(CC(C)C)sc1C(=O)Nc1nccn(C)c1=O,test_scaffolds
Cn1ccnc(NC(=O)c2ccc(F)c(COCC3CC3)c2)c1=O,test_scaffolds
CC(C)c1cc(C(=O)Nc2nccn(C)c2=O)n(C)n1,test_scaffolds
Cn1ccnc(NC(=O)c2ccc(-c3nc(C4CC4)no3)cc2)c1=O,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1nccn(C)c1=O,test_scaffolds
CCCc1ncc(C(=O)Nc2nccn(C)c2=O)s1,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)c1ccc(Cl)cc1Cl,test_scaffolds
COc1ccc(C(=O)Nc2nc3ccc(F)cn3n2)c(OC)c1,test_scaffolds
CC(CC(=O)Nc1nc2ccc(F)cn2n1)c1ccc(F)cc1,test_scaffolds
CCOc1ccc(CCC(=O)Nc2nc3ccc(F)cn3n2)cc1,test_scaffolds
CCN(c1ccc(C(=O)Nc2nc3ccc(F)cn3n2)cc1)C(C)C,test_scaffolds
CC1CCCCC1OCC(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
CCOc1cc(C(=O)Nc2nc3ccc(F)cn3n2)ccc1C,test_scaffolds
Cc1ccccc1C(C)CC(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
O=C(CC1CCOc2ccccc21)Nc1nc2ccc(F)cn2n1,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)C1(c2ccccc2F)CC1,test_scaffolds
Cc1c(Br)cccc1C(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
CCOc1c(F)cccc1C(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
Cc1ccc(C(=O)Nc2nc3ccc(F)cn3n2)c(F)c1,test_scaffolds
CSc1ccc(C(=O)Nc2nc3ccc(F)cn3n2)cc1,test_scaffolds
COCCOc1cccc(C(=O)Nc2nc3ccc(F)cn3n2)c1,test_scaffolds
CC(C)(CC(=O)Nc1nc2ccc(F)cn2n1)c1ccccc1,test_scaffolds
O=C(CCc1cccc(F)c1F)Nc1nc2ccc(F)cn2n1,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)c1cnc(-c2cccs2)s1,test_scaffolds
CC(Cc1ccccc1)C(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
Cc1cc(C(=O)Nc2nc3ccc(F)cn3n2)c(F)cc1F,test_scaffolds
COc1ccc(C(C)CC(=O)Nc2nc3ccc(F)cn3n2)cc1,test_scaffolds
O=C(CCc1nc2ccccc2s1)Nc1nc2ccc(F)cn2n1,test_scaffolds
CC(=O)NC(CC(=O)Nc1nc2ccc(F)cn2n1)c1ccccc1,test_scaffolds
O=C(CCc1ccc(F)c(F)c1)Nc1nc2ccc(F)cn2n1,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)C1CCCN1C(=O)C1CC1,test_scaffolds
O=C(CCc1cc(F)ccc1F)Nc1nc2ccc(F)cn2n1,test_scaffolds
COc1cccc(C2CC2C(=O)Nc2nc3ccc(F)cn3n2)c1,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)C1CC1c1ccc(Cl)cc1,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)c1cccc(F)c1Cl,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)c1cccc(C(F)(F)F)c1F,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)c1cc(F)c(F)cc1Cl,test_scaffolds
CC(C)COc1cccc(C(=O)Nc2nc3ccc(F)cn3n2)c1,test_scaffolds
O=C(CCc1ccccc1F)Nc1nc2ccc(F)cn2n1,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
CC(=O)Nc1cc(C(=O)Nc2nc3ccc(F)cn3n2)ccc1F,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)c1cccc(F)c1F,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)C1CC1c1ccc(F)cc1F,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)C1CC1c1c(F)cccc1F,test_scaffolds
Cc1cccc(C)c1C(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
O=C(CCOC1CCOCC1)Nc1nc2ccc(F)cn2n1,test_scaffolds
COc1cccc(C(C)CC(=O)Nc2nc3ccc(F)cn3n2)c1,test_scaffolds
CC(C)Sc1ccccc1C(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
CCCOc1cccc(C(=O)Nc2nc3ccc(F)cn3n2)c1,test_scaffolds
CC(C)Oc1ccccc1C(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)c1ccc(N2CCCC2)c(F)c1,test_scaffolds
COc1ccccc1CC(C)(C)C(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)C1(c2cccc(F)c2)CC1,test_scaffolds
CC1CCCC(OC(C)C(=O)Nc2nc3ccc(F)cn3n2)C1,test_scaffolds
COCc1cc(C(=O)Nc2nc3ccc(F)cn3n2)ccc1F,test_scaffolds
CCCNC(=O)c1cccc(C(=O)Nc2nc3ccc(F)cn3n2)c1,test_scaffolds
Cc1noc(-c2ccccc2C(=O)Nc2nc3ccc(F)cn3n2)n1,test_scaffolds
O=C(CC=Cc1cccc(F)c1)Nc1nc2ccc(F)cn2n1,test_scaffolds
N#Cc1ccccc1C(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
CCOc1ccccc1CCC(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
CCCN(CC)c1ccc(C(=O)Nc2nc3ccc(F)cn3n2)cc1,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)c1cc(F)c(F)c(F)c1,test_scaffolds
Cc1cc(C(=O)Nc2nc3ccc(F)cn3n2)ccc1F,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)c1coc(-c2ccccc2)n1,test_scaffolds
Cc1ccccc1C1CC1C(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
Cc1ccc(Br)cc1C(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
Cc1ccc(C(=O)Nc2nc3ccc(F)cn3n2)cc1Br,test_scaffolds
N#CCSc1cccc(C(=O)Nc2nc3ccc(F)cn3n2)c1,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)c1cc(Cl)ccc1Cl,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)c1cc2ccccc2oc1=O,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)c1cc(C2CC2)nc2ccccc12,test_scaffolds
COc1ccc(SCCC(=O)Nc2nc3ccc(F)cn3n2)cc1,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)C1CC1c1ccc(F)cc1,test_scaffolds
CC(C)C(=O)Nc1ccc(C(=O)Nc2nc3ccc(F)cn3n2)cc1,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)C1CC1c1cccc(Cl)c1,test_scaffolds
COc1cc(C2(C(=O)Nc3nc4ccc(F)cn4n3)CC2)ccc1C,test_scaffolds
CC(CC(=O)Nc1nc2ccc(F)cn2n1)c1ccccc1F,test_scaffolds
COC(=O)Nc1cccc(C(=O)Nc2nc3ccc(F)cn3n2)c1,test_scaffolds
COc1ccccc1C(C)CC(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
CC(CC(=O)Nc1nc2ccc(F)cn2n1)c1cccc(F)c1,test_scaffolds
CC(Cc1ccccc1F)C(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)C1CC1c1cc(F)ccc1F,test_scaffolds
COc1ccc(C(=O)Nc2nc3ccc(F)cn3n2)c(C)c1,test_scaffolds
NC(=O)COc1ccccc1C(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
O=C(CCc1cccc(F)c1)Nc1nc2ccc(F)cn2n1,test_scaffolds
O=C(CCc1cccc(Cl)c1)Nc1nc2ccc(F)cn2n1,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)C1CC1c1ccccc1F,test_scaffolds
CSc1ccc(C)c(C(=O)Nc2nc3ccc(F)cn3n2)c1,test_scaffolds
C=CCOc1ccc(C(=O)Nc2nc3ccc(F)cn3n2)cc1,test_scaffolds
CC(=O)c1ccc(C(=O)Nc2nc3ccc(F)cn3n2)cc1,test_scaffolds
Cc1ccccc1CCC(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
COCCCOc1cccc(C(=O)Nc2nc3ccc(F)cn3n2)c1,test_scaffolds
O=C(Nc1nc2ccc(F)cn2n1)c1cc2cc(F)ccc2oc1=O,test_scaffolds
CC1CCCC(C(=O)N(C)c2ccccc2S(C)(=O)=O)C1,test_scaffolds
Cc1ccc(C2CC2C(=O)N(C)c2ccccc2S(C)(=O)=O)s1,test_scaffolds
CN(C(=O)c1coc2ccccc12)c1ccccc1S(C)(=O)=O,test_scaffolds
CN(C(=O)C1Cc2cccc(F)c2O1)c1ccccc1S(C)(=O)=O,test_scaffolds
CN(C(=O)C1Cc2cc(F)ccc2O1)c1ccccc1S(C)(=O)=O,test_scaffolds
CC1CCC(C(=O)N(C)c2ccccc2S(C)(=O)=O)CC1,test_scaffolds
CN(C(=O)Cn1ccc2ccccc21)c1ccccc1S(C)(=O)=O,test_scaffolds
Cc1ccc(-n2nc(C)cc2NC(=O)C2CCCOC2)nn1,test_scaffolds
Cc1ccc(-n2nc(C)cc2NC(=O)C2CCCC(C)C2)nn1,test_scaffolds
CCn1cc(C(=O)Nc2cc(C)nn2-c2ccc(C)nn2)cn1,test_scaffolds
Cc1ccc(-n2nc(C)cc2NC(=O)CSc2nncs2)nn1,test_scaffolds
Cc1ccc(-n2nc(C)cc2NC(=O)C2CCC(C)CC2)nn1,test_scaffolds
Cc1ccc(-n2nc(C)cc2NC(=O)c2cc(C#N)cn2C)nn1,test_scaffolds
COc1cccc(OC)c1COC(=O)c1cccnc1N(C)C,test_scaffolds
COc1cccc(OC)c1COC(=O)c1cccnc1N1CCCC1,test_scaffolds
COc1cccc(OC)c1COC(=O)c1ccc(C)nc1C,test_scaffolds
COc1cccc(OC)c1COC(=O)Cc1ccon1,test_scaffolds
COc1cccc(OC)c1COC(=O)c1occc1Br,test_scaffolds
COc1cccc(OC)c1COC(=O)c1cncc(C)c1,test_scaffolds
COc1cccc(OC)c1COC(=O)c1ccco1,test_scaffolds
COc1cccc(OC)c1COC(=O)C1CC1C,test_scaffolds
COc1cccc(OC)c1COC(=O)C1(C#N)CCCC1,test_scaffolds
COc1cccc(OC)c1COC(=O)c1ccn(C)c(=O)c1,test_scaffolds
CCc1c(C(=O)CN2CCc3ccccc32)[nH]c(C)c1C(C)=O,test_scaffolds
O=C(c1ccc(O)cc1)N1CCN(CC(O)c2cccc(F)c2)CC1,test_scaffolds
O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2Cl)CC1,test_scaffolds
Cc1cc(C(=O)CN2CCN(C(=O)c3ccc(O)cc3)CC2)c(C)[nH]1,test_scaffolds
Cc1ccc(CCN2CCN(C(=O)c3ccc(O)cc3)CC2)cc1,test_scaffolds
O=C(c1ccc(O)cc1)N1CCN(C2CCN(C3CC3)C2=O)CC1,test_scaffolds
Cc1ccccc1C(O)CN1CCN(C(=O)c2ccc(O)cc2)CC1,test_scaffolds
CN(C(=O)CN1CCN(C(=O)c2ccc(O)cc2)CC1)C1CC1,test_scaffolds
CCc1c(C(=O)CN2CCCCC2CC(N)=O)[nH]c(C)c1C(C)=O,test_scaffolds
CCC(=O)N1CCN(CC(=O)c2cc(C)n(CCOC)c2C)CC1,test_scaffolds
CCn1c(C)cc(C(=O)CN(C)C(C)c2sc(C)nc2C)c1C,test_scaffolds
Cc1nc(C)c(C(C)N(C)CCN(C)c2ccccc2)s1,test_scaffolds
CCn1c(C)cc(C(=O)CN(C)C2CCCc3nc(C)sc32)c1C,test_scaffolds
CCCCCC1=CC(=CC2N=C(c3ccc[nH]3)CC2=O)N=C1C,test_scaffolds
CS(=O)(=O)N1CCCC(CN2CCOc3cc(F)ccc32)C1,test_scaffolds
Cc1ccc2c(c1)OCCN2CC1CCCN(S(C)(=O)=O)C1,test_scaffolds
CC1CN(CC2CCCN(S(C)(=O)=O)C2)c2ccc(F)cc2O1,test_scaffolds
Cn1cc(CCCN(CCO)c2ccccc2)cn1,test_scaffolds
COC(=O)c1coc(CN(CCO)c2ccccc2)c1,test_scaffolds
O=S(CCN(CCO)c1ccccc1)c1ccccc1,test_scaffolds
COc1ccc(-c2nc(CN(CCO)c3ccccc3)no2)cc1,test_scaffolds
CCC1CN(CC2CCCN(S(C)(=O)=O)C2)c2ccccc2O1,test_scaffolds
COc1ccc2c(c1)N(CC1CCCN(S(C)(=O)=O)C1)CCO2,test_scaffolds
CC1COc2ccccc2N1CC1CCCN(S(C)(=O)=O)C1,test_scaffolds
Cc1nsc(N2CCN(CCN(C)c3ccccc3)CC2)n1,test_scaffolds
N#CCCN(Cc1cccnc1)Cc1cnn(-c2ccccc2)c1,test_scaffolds
CCCNC(=O)C1(NCc2cccc(C(=O)N(C)C)c2)CCCCC1,test_scaffolds
CCCNC(=O)C1(NCc2cccc(C(N)=O)c2)CCCCC1,test_scaffolds
CCCNC(=O)C1(NCc2cccc(C(=O)NC)c2)CCCCC1,test_scaffolds
CCCNC(=O)C1(NCc2ccc(C(=O)NC)cc2)CCCCC1,test_scaffolds
CCCNC(=O)C1(NCc2cc3ccccc3[nH]c2=O)CCCCC1,test_scaffolds
O=C(Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2)c1ccco1,test_scaffolds
Cc1cc2c(c(=O)[nH]1)C(c1ccc3c(c1)OCCO3)CC(=O)O2,test_scaffolds
O=C(CCn1ccc2ccccc21)Nc1ccc2c(c1)COC2=O,test_scaffolds
Cc1cc2c(c(=O)[nH]1)C(c1cc3ccccc3[nH]c1=O)CC(=O)O2,test_scaffolds
O=C(Cc1ccc2c(c1)OCC2)NCCCN1CCOCC1,test_scaffolds
Cn1cc(CCC(=O)NCc2cccnc2)c2ccccc21,test_scaffolds
Cc1cc2c(c(=O)[nH]1)C(c1cc3ccccc3n(C)c1=O)CC(=O)O2,test_scaffolds
COc1cc(C2CC(=O)Oc3cc(C)[nH]c(=O)c32)cc2c1OCCO2,test_scaffolds
COc1ccc2c(c1)c(C(=O)Nc1ccc(OC)nc1)cn2C,test_scaffolds
Cc1cc(=O)c(O)c(C(c2ccccc2)c2oc(C)cc(=O)c2O)o1,test_scaffolds
O=c1cccc2n1CC1CC2CN(Cc2nc(-c3ccco3)no2)C1,test_scaffolds
COc1ccc2c(c1)c(C(=O)Nc1cccc3c1ccn3C)cn2C,test_scaffolds
Cc1cc2c(c(=O)[nH]1)C(C1=Cc3ccccc3OC1)CC(=O)O2,test_scaffolds
CC(NC(=O)CCN1CCOCC1)c1ccc(Br)cc1,test_scaffolds
O=S1(=O)N=C(CN(CCCO)c2ccccc2)Nc2ccccc21,test_scaffolds
Cc1oc(-c2ccsc2)nc1CN(CCCO)c1ccccc1,test_scaffolds
OCCCN(Cc1ccc2ccccc2n1)c1ccccc1,test_scaffolds
Cc1cccc(CN(CC(=O)NC(C)(C)C)Cc2cccc(C)n2)n1,test_scaffolds
COC(=O)CN(Cc1cccc(C)n1)Cc1cccc(C)n1,test_scaffolds
Cc1cccc(CN(Cc2cccc(C)n2)CC(F)F)n1,test_scaffolds
Cc1cccc(CN(CC(=O)N(C)C2CC2)Cc2cccc(C)n2)n1,test_scaffolds
Cc1cccc(CN(CCC#N)Cc2cccc(C)n2)n1,test_scaffolds
CC(C)CNC(=O)C1(NCc2cc3ccccc3[nH]c2=O)CCCC1,test_scaffolds
O=C(NCC1CC1)C1(NCc2ccncc2Cl)CCCC1,test_scaffolds
Cc1cc(C(=O)CN2CCOC3CCCCC32)c(C)n1C1CC1,test_scaffolds
COc1ccc(Nc2cc(C)nc3ncnn23)cc1,test_scaffolds
CCc1ccc(Nc2cc(C)nc3ncnn23)cc1,test_scaffolds
Cc1cc(Nc2cccc(C(F)(F)F)c2)n2ncnc2n1,test_scaffolds
CCc1ccc(-c2cc(C(=O)N3CCN(C)CC3)[nH]n2)cc1,test_scaffolds
Cc1ccccc1-c1cc(C(=O)N2CCN(C)CC2)[nH]n1,test_scaffolds
COc1ccc(Nc2cc(C)nc3ncnn23)c(OC)c1,test_scaffolds
Cc1noc(CCC(=O)OC(C)c2ccc3c(c2)OCCO3)n1,test_scaffolds
Cc1noc(CCC(=O)OC(c2cccs2)c2ccccc2C)n1,test_scaffolds
Cc1noc(CCC(=O)OCC2CCN(c3ccccc3)C2)n1,test_scaffolds
CC(C)(C)c1cnc(COC(=O)c2cn(Cc3cccnc3)nn2)o1,test_scaffolds
Cc1noc(CCC(=O)OC(C)C(C)c2ccc3ccccc3n2)n1,test_scaffolds
Cc1noc(CCC(=O)OCc2ccc(-n3ccnc3)nc2)n1,test_scaffolds
Cc1ccc(-c2nc(C(=O)OCCNc3cccnn3)cs2)cc1,test_scaffolds
O=C(Nc1nc2ccccc2s1)C1Cc2ccccc2CN1,test_scaffolds
Cc1cccc2c(CC(=O)OCCNc3cccnn3)c[nH]c12,test_scaffolds
O=C(Cc1c[nH]c2ccc(F)cc12)OCCNc1cccnn1,test_scaffolds
O=C(Cn1ccc(=O)c2ccccc21)OCCNc1cccnn1,test_scaffolds
O=C(OCCNc1cccnn1)c1n[nH]c2c1CCCC2,test_scaffolds
O=C(OCCNc1cccnn1)c1ccc(N2CCCC2=O)cc1,test_scaffolds
O=C(Cc1c[nH]c2ccc(Cl)cc12)OCCNc1cccnn1,test_scaffolds
Cc1ccc(-n2nnc(C(=O)OCCNc3cccnn3)c2C)cc1,test_scaffolds
O=C(OCCNc1cccnn1)c1cn(-c2ccccc2)nn1,test_scaffolds
O=C(OCCNc1cccnn1)c1csc(-c2ccccc2)n1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)OCCNc1cccnn1,test_scaffolds
CC(C)c1nn(C)c2sc(C(=O)OCCNc3cccnn3)cc12,test_scaffolds
CC(C)C(=O)N1CCCC1C(=O)OCCNc1cccnn1,test_scaffolds
Cc1ccc(-n2cc(C(=O)OCCNc3cccnn3)nn2)cc1,test_scaffolds
O=C(Cn1nc2ccccn2c1=O)OCCNc1cccnn1,test_scaffolds
O=C(OCCNc1cccnn1)C1CCOCC1,test_scaffolds
Cc1ccc2c(CC(=O)OCCNc3cccnn3)c[nH]c2c1,test_scaffolds
Cc1cccc2[nH]cc(CC(=O)OCCNc3cccnn3)c12,test_scaffolds
Cn1cc(CC(=O)OCCNc2cccnn2)c2ccccc21,test_scaffolds
Cc1cccc(C(=O)OCCNc2cccnn2)n1,test_scaffolds
O=C(OCCNc1cccnn1)c1cc2ccccc2oc1=O,test_scaffolds
Cn1cc(-c2ncc(C(=O)OCCNc3cccnn3)s2)cn1,test_scaffolds
Cc1nc(-c2cnn(C)c2)sc1C(=O)OCCNc1cccnn1,test_scaffolds
Cc1nn(C)c2sc(C(=O)OCCNc3cccnn3)cc12,test_scaffolds
O=C(OCCNc1cccnn1)c1csc(-c2ccccc2F)n1,test_scaffolds
Cc1nc(C2CCCC2)sc1C(=O)OCCNc1cccnn1,test_scaffolds
O=C(OCCNc1cccnn1)c1cn(-c2ccc(F)cc2)nn1,test_scaffolds
NC(=O)c1csc(C(=O)Oc2ccc3cn[nH]c3c2)c1,test_scaffolds
O=C1CC(C(=O)Oc2ccc3cn[nH]c3c2)c2ccccc2N1,test_scaffolds
CC(C)C(NC(=O)c1cccs1)C(=O)Oc1ccc2cn[nH]c2c1,test_scaffolds
O=C(Cn1ncc(=O)c2ccccc21)Oc1ccc2cn[nH]c2c1,test_scaffolds
COC(C)c1nc(C)c(C(=O)Oc2ccc3cn[nH]c3c2)s1,test_scaffolds
O=C(Oc1ccc2cn[nH]c2c1)C1CCN(C(=O)N2CCCC2)CC1,test_scaffolds
Cc1cccc2c(CC(=O)Oc3ccc4cn[nH]c4c3)c[nH]c12,test_scaffolds
O=C(Oc1ccc2cn[nH]c2c1)c1cccc2cc[nH]c12,test_scaffolds
O=C(Cc1c[nH]c2ccc(F)cc12)Oc1ccc2cn[nH]c2c1,test_scaffolds
COc1ccc(-n2ccc(C(=O)Oc3ccc4cn[nH]c4c3)n2)cc1,test_scaffolds
O=C(Oc1ccc2cn[nH]c2c1)c1ccn(-c2ccccc2)n1,test_scaffolds
O=C(Oc1ccc2cn[nH]c2c1)C1CC1(Cl)Cl,test_scaffolds
NC(=O)c1cc(C(=O)Oc2ccc3cn[nH]c3c2)nn1-c1ccccc1,test_scaffolds
O=C(Oc1ccc2cn[nH]c2c1)c1ccn(-c2cccc(F)c2)n1,test_scaffolds
O=C(Oc1ccc2cn[nH]c2c1)c1cnn(-c2ccccc2F)c1,test_scaffolds
Cc1oc(-c2cccs2)nc1CC(=O)Oc1ccc2cn[nH]c2c1,test_scaffolds
COc1ccc2[nH]cc(CC(=O)Oc3ccc4cn[nH]c4c3)c2c1,test_scaffolds
COC(=O)c1ccc(C(=O)Oc2ccc3cn[nH]c3c2)s1,test_scaffolds
Cc1sc(=O)n(CCC(=O)Oc2ccc3cn[nH]c3c2)c1C,test_scaffolds
O=C(Oc1ccc2cn[nH]c2c1)c1cnc2ccccn2c1=O,test_scaffolds
O=C(Oc1ccc2cn[nH]c2c1)c1ccc(N2CCOC2=O)cc1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)Oc3ccc4cn[nH]c4c3)cs2)o1,test_scaffolds
O=C(Oc1ccc2cn[nH]c2c1)c1ccn(-c2ccc(F)cc2)n1,test_scaffolds
Cc1csc(=O)n1CCC(=O)Oc1ccc2cn[nH]c2c1,test_scaffolds
Cc1ccc2c(CC(=O)Oc3ccc4cn[nH]c4c3)c[nH]c2c1,test_scaffolds
Cc1cccc2[nH]cc(CC(=O)Oc3ccc4cn[nH]c4c3)c12,test_scaffolds
CC(=O)NCc1ccc(C(=O)Oc2ccc3cn[nH]c3c2)s1,test_scaffolds
O=C(Oc1ccc2cn[nH]c2c1)c1ccn(-c2ccccc2F)n1,test_scaffolds
Cc1cc(C(=O)Oc2ccc3cn[nH]c3c2)nn1-c1ccccc1,test_scaffolds
Cc1c(C(=O)Oc2ccc3cn[nH]c3c2)cnn1-c1ccccc1,test_scaffolds
CCCc1ncc(C(=O)Oc2ccc3cn[nH]c3c2)s1,test_scaffolds
CSc1ccsc1C(=O)Oc1ccc2cn[nH]c2c1,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1,test_scaffolds
COc1cccc(OC)c1COC(=O)Cn1c(=O)[nH]c2ccccc21,test_scaffolds
O=C(OCC1CC(=O)N(C2CC2)C1)c1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(OCC1CC(=O)N(C2CC2)C1)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
Cc1cscc1C(=O)OCC1CC(=O)N(C2CC2)C1,test_scaffolds
COC(C)c1nc(C)c(C(=O)OCC2CC(=O)N(C3CC3)C2)s1,test_scaffolds
O=C(OCC1CC(=O)N(C2CC2)C1)C1CCOc2ccccc21,test_scaffolds
O=C(OCC1CC(=O)N(C2CC2)C1)C1CC1c1ccco1,test_scaffolds
O=C(OCC1CC(=O)N(C2CC2)C1)c1csc(-c2ccccc2)n1,test_scaffolds
Cc1cc(C(=O)OCC2CC(=O)N(C3CC3)C2)c(C)s1,test_scaffolds
Cc1ncsc1C(=O)OCC1CC(=O)N(C2CC2)C1,test_scaffolds
COc1ccc2c(ccn2CC(=O)OCC2CC(=O)N(C3CC3)C2)c1,test_scaffolds
O=C(Cn1ccc2ccc(Cl)cc21)OCC1CC(=O)N(C2CC2)C1,test_scaffolds
O=C(OCC1CC(=O)N(C2CC2)C1)c1ccncc1,test_scaffolds
CCCc1ncc(C(=O)OCC2CC(=O)N(C3CC3)C2)s1,test_scaffolds
O=C(Cn1ccc2ccccc21)OCC1CC(=O)N(C2CC2)C1,test_scaffolds
Cc1cc(C(=O)OCC2CC(=O)N(C3CC3)C2)c(C)n1C(C)C,test_scaffolds
Cc1nc(CC(C)C)sc1C(=O)OCC1CC(=O)N(C2CC2)C1,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCC(c3nnc(C)s3)CC2)cc1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)NC(C)(C)C)CC2)n1,test_scaffolds
COCCNC(=O)N1CCC(Cn2nc(C)cc2C)CC1,test_scaffolds
Cc1cc(C)n(CC2CCN(S(C)(=O)=O)CC2)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)NCc3sc(C)nc3C)nn2)n1,test_scaffolds
O=C(Cc1ccc(F)cc1)NCCc1nc(-c2cccs2)c[nH]1,test_scaffolds
O=C(Cc1ccccc1Cl)NCCc1nc(-c2cccs2)c[nH]1,test_scaffolds
CC(C)N1CCC(Nc2ccn(Cc3ccccn3)n2)C1=O,test_scaffolds
CC(C)C(C)N(C(=O)Nc1ccc(S(C)(=O)=O)cc1)C1CC1,test_scaffolds
COC(=O)C(C)C(NC(=O)c1cc(C#N)c[nH]1)c1ccccc1,test_scaffolds
CCCc1nc(C(NC(=O)Nc2nccs2)c2ccccc2)no1,test_scaffolds
CCCc1nc(C(NC(=O)Nc2cc(C)no2)c2ccccc2)no1,test_scaffolds
Cc1nc(-c2ccc(S(=O)(=O)Nc3cccc(C)c3O)cc2)co1,test_scaffolds
O=C(Nc1ccc(CN2CCOCC2)cc1)c1nccc2ccccc12,test_scaffolds
c1ccc(COc2cncc(NCc3ccccn3)n2)cc1,test_scaffolds
CC(C)COc1cncc(NCc2ccccn2)n1,test_scaffolds
Cc1ccc(C)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
CC(=O)c1ccc(NCc2nnc(C3CCC3)o2)cc1,test_scaffolds
Brc1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
COc1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
Cc1cccc(NCc2nnc(C3CCC3)o2)c1C,test_scaffolds
Cc1ccc(NCc2nnc(C3CCC3)o2)c(C)c1,test_scaffolds
Clc1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
Clc1ccc(NCc2nnc(C3CCC3)o2)cc1Cl,test_scaffolds
Clc1ccc(Cl)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
Clc1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
Clc1ccc(NCc2nnc(C3CCC3)o2)cc1,test_scaffolds
FC(F)(F)c1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
COc1ccc(Cl)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
COC(=O)c1ccc(NCc2nnc(C3CCC3)o2)cc1,test_scaffolds
COC(=O)c1ccc(NCc2noc(-c3ccsc3)n2)cc1,test_scaffolds
Cc1c(Cl)cccc1NCc1nnc(C2CCC2)o1,test_scaffolds
Clc1ccc(NCc2nnc(C3CCC3)o2)c(Cl)c1,test_scaffolds
Clc1cc(Cl)cc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
Cc1cc(NCc2nnc(C3CCC3)o2)ccc1Br,test_scaffolds
Fc1ccc(NCc2nnc(C3CCC3)o2)c(Cl)c1,test_scaffolds
Cc1ccc(F)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
COc1ccc(C)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
Cc1ccc(NCc2nnc(C3CCC3)o2)cc1F,test_scaffolds
Cc1ccc(NCc2nnc(C3CCC3)o2)c(F)c1,test_scaffolds
N#Cc1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
CCOc1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
COc1cc(Cl)c(C)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
Cc1ccc(Cl)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
CCc1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
Cc1cc(F)ccc1NCc1nnc(C2CCC2)o1,test_scaffolds
Cc1cc(Br)ccc1NCc1nnc(C2CCC2)o1,test_scaffolds
COc1cc(NCc2nnc(C3CCC3)o2)c(OC)cc1Cl,test_scaffolds
Cc1cc(Cl)ccc1NCc1nnc(C2CCC2)o1,test_scaffolds
NC(=O)CSc1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CCN(CC)C(=O)c1ccc(NCc2nnc(C3CCC3)o2)cc1,test_scaffolds
COC(=O)c1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
Fc1cc(F)cc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
CSc1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
COc1ccc(NC(C)=O)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
Brc1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CC(C)c1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
Clc1cccc(NCc2nnc(C3CCC3)o2)c1Cl,test_scaffolds
Cc1ccc(NCc2nnc(C3CCC3)o2)c(Br)c1,test_scaffolds
Fc1c(Cl)cccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CC(C)c1nc(CNc2ccccc2C(=O)NC2CC2)no1,test_scaffolds
CCc1nc(CNc2ccccc2C(=O)NC2CC2)no1,test_scaffolds
NC(=O)c1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
Cc1ccc(NCc2nnc(C3CCC3)o2)cc1C(F)(F)F,test_scaffolds
N#Cc1cc(NCc2noc(-c3ccccc3)n2)ccc1Cl,test_scaffolds
N#Cc1cc(NCc2nnc(C3CCC3)o2)ccc1Cl,test_scaffolds
N#Cc1cc(NCc2noc(-c3ccsc3)n2)ccc1Cl,test_scaffolds
FC(F)(F)c1ccc(NCc2nnc(C3CCC3)o2)c(Cl)c1,test_scaffolds
Clc1cc(Br)ccc1NCc1nnc(C2CCC2)o1,test_scaffolds
Fc1ccc(Cl)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
Fc1ccc(Cl)cc1NCc1noc(-c2ccsc2)n1,test_scaffolds
Fc1cc(Br)ccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CCOC(=O)c1ccc(NCc2nnc(C3CCC3)o2)cc1,test_scaffolds
FC(F)(F)Oc1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
Cc1cccc(C)c1NCc1nnc(C2CCC2)o1,test_scaffolds
O=C(Nc1ccc(NCc2noc(-c3cccs3)n2)cc1)C1CC1,test_scaffolds
Cc1nc(CNc2ccc(NC(=O)C3CC3)cc2)no1,test_scaffolds
CC(C)c1nc(CNc2ccc(NC(=O)C3CC3)cc2)no1,test_scaffolds
CCS(=O)(=O)c1ccc(NCc2noc(-c3ccccc3)n2)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(NCc2noc(-c3ccsc3)n2)cc1,test_scaffolds
Cc1cc(C)c(NCc2nnc(C3CCC3)o2)c(C)c1,test_scaffolds
Fc1ccc(NCc2nnc(C3CCC3)o2)c(F)c1F,test_scaffolds
CC(C)(C)c1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
NC(=O)c1ccc(NCc2nnc(C3CCC3)o2)cc1,test_scaffolds
COc1ccc(-c2nc(CNc3c(F)cccc3F)no2)cc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)CNc2c(F)cccc2F)cc1,test_scaffolds
Fc1cccc(F)c1NCc1noc(-c2ccccc2)n1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)CNc1c(F)cccc1F,test_scaffolds
N#Cc1ccsc1N1CCC(Nc2c(F)cccc2F)C1=O,test_scaffolds
CCc1oc(C(=O)OC)cc1CNc1c(F)cccc1F,test_scaffolds
Fc1cccc(F)c1NCc1noc(-c2ccsc2)n1,test_scaffolds
FC(F)(F)c1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
FC(F)(F)c1ccccc1NCc1noc(-c2ccsc2)n1,test_scaffolds
O=C(c1ccc(NCc2noc(-c3ccoc3)n2)cc1)N1CCCC1,test_scaffolds
Cc1ccc(NCc2nnc(C3CCC3)o2)cc1Cl,test_scaffolds
c1ccc(-c2ccc(NCc3noc(C4CC4)n3)cc2)cc1,test_scaffolds
CCc1ccc(NCc2nnc(C3CCC3)o2)cc1,test_scaffolds
Cc1ccc(NCc2nnc(C3CCC3)o2)cc1C,test_scaffolds
CC(C)(C)c1ccc(NCc2nnc(C3CCC3)o2)cc1,test_scaffolds
CC(C)c1ccc(NCc2nnc(C3CCC3)o2)cc1,test_scaffolds
FC(F)(F)CSc1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CC(=O)Nc1cc(NCc2nnc(C3CCC3)o2)ccc1F,test_scaffolds
FC(F)(F)Oc1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
C#Cc1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
Cc1nc(CNc2cccc(C#Cc3ccccc3)c2)no1,test_scaffolds
C(#Cc1cccc(NCc2nnc(C3CC3)o2)c1)c1ccccc1,test_scaffolds
CCc1nc(CNc2cccc(C#Cc3ccccc3)c2)no1,test_scaffolds
COC(=O)c1ccc(F)c(NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
COC(=O)c1ccc(F)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
CCOC(=O)c1cccc(NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
CC(=O)Nc1cccc(NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
CC(=O)Nc1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
CC(=O)Nc1cccc(NCc2noc(-c3ccsc3)n2)c1,test_scaffolds
COC(=O)c1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
CCc1nc(CNc2cccc(Cl)c2N2CCOCC2)cs1,test_scaffolds
CC(C)(C)c1nnc(CNc2ccc(-c3nnnn3C3CC3)cc2)o1,test_scaffolds
CC(=O)Nc1ccc(F)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
CC(=O)Nc1cccc(NCc2nnc(C3CCC3)o2)c1C,test_scaffolds
CS(=O)(=O)c1ccc(F)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
CCCc1nc(CNc2ccc(C(=O)NC3CC3)cc2)cs1,test_scaffolds
O=C(NC1CC1)c1ccc(NCc2noc(-c3ccoc3)n2)cc1,test_scaffolds
CCc1nc(CNc2ccc(C(=O)NC3CC3)cc2)cs1,test_scaffolds
Cn1nnnc1-c1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
COC(=O)c1cccc(C#Cc2cccc(NCc3noc(C)n3)c2)c1,test_scaffolds
CC(C)C(=O)Nc1cccc(NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
CC(C)C(=O)Nc1cccc(NCc2noc(-c3ccsc3)n2)c1,test_scaffolds
CC(C)CNC(=O)c1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
C=CCNC(=O)c1ccccc1NCc1noc(-c2ccccc2)n1,test_scaffolds
C=CCNC(=O)c1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
C=CCNC(=O)c1ccccc1NCc1noc(-c2ccsc2)n1,test_scaffolds
CC(C)c1nc(CNc2ccccc2C(=O)N2CCOCC2)no1,test_scaffolds
CCc1nc(CNc2ccccc2C(=O)N2CCOCC2)no1,test_scaffolds
O=C(c1ccccc1NCc1nnc(C2CCC2)o1)N1CCOCC1,test_scaffolds
CC(C)NC(=O)Cc1ccc(NCc2nnc(C3CCC3)o2)cc1,test_scaffolds
CCc1cccc(C)c1NCc1nnc(C2CCC2)o1,test_scaffolds
NC(=O)c1ccc(NCc2nnc(C3CCC3)o2)cc1Cl,test_scaffolds
CCCc1nc(CNc2ccc(C)c(-n3cnnn3)c2)cs1,test_scaffolds
CCc1nc(CNc2ccc(C)c(-n3cnnn3)c2)cs1,test_scaffolds
CN(C)C(=O)c1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CN(C)C(=O)c1ccccc1NCc1noc(-c2ccsc2)n1,test_scaffolds
NC(=O)c1ccc(Cl)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
CCN(Cc1cccc(NCc2nnc(C3CCC3)o2)c1)C(C)=O,test_scaffolds
CCCOc1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
FC(F)(F)COc1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
CC(C)NC(=O)c1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CC(C)NC(=O)c1ccccc1NCc1noc(-c2ccsc2)n1,test_scaffolds
Cc1c(NCc2nnc(C3CCC3)o2)cccc1C(N)=O,test_scaffolds
CCN(Cc1ccccc1NCc1nnc(C2CCC2)o1)C(C)=O,test_scaffolds
CCCc1nc(CNc2cccc(-n3nnnc3C)c2)cs1,test_scaffolds
CCc1nc(CNc2cccc(-n3nnnc3C)c2)cs1,test_scaffolds
CC(=O)Nc1ccc(C)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
CNC(=O)c1cc(Cl)ccc1NCc1noc(-c2ccccc2)n1,test_scaffolds
CNC(=O)c1cc(Cl)ccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CC(C)Oc1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CC(C)Oc1ccccc1NCc1noc(-c2ccsc2)n1,test_scaffolds
CCC(=O)Nc1ccc(C)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
COCc1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
COCc1ccccc1NCc1noc(-c2ccsc2)n1,test_scaffolds
Cc1ccc(NC(=O)C2CC2)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
NC(=O)c1cc(NCc2noc(-c3ccccc3)n2)ccc1F,test_scaffolds
NC(=O)c1cc(NCc2noc(-c3ccsc3)n2)ccc1F,test_scaffolds
c1ccc(-n2cccn2)c(NCc2noc(-c3ccoc3)n2)c1,test_scaffolds
CCCNC(=O)c1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
CNC(=O)c1cccc(NCc2noc(-c3ccccc3)n2)c1C,test_scaffolds
CNC(=O)c1cccc(NCc2nnc(C3CCC3)o2)c1C,test_scaffolds
CNC(=O)c1cccc(NCc2noc(-c3ccsc3)n2)c1C,test_scaffolds
CCNC(=O)c1ccc(C)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
CC(=O)Nc1cc(NCc2nnc(C3CCC3)o2)ccc1C,test_scaffolds
CC(=O)Nc1cc(NCc2noc(-c3ccsc3)n2)ccc1C,test_scaffolds
CNC(=O)c1ccc(OC)c(NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
CNC(=O)c1ccc(OC)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
Fc1cc(NCc2nnc(C3CCC3)o2)ccc1Cl,test_scaffolds
CC(C)(C)c1nnc(CNc2ccc(C(=O)N3CCOCC3)cc2)o1,test_scaffolds
CN(C)C(=O)c1ccc(Cl)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
Cc1ccc(Br)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
Cc1nc(CNc2ccc(C(=O)NCc3ccco3)cc2C)no1,test_scaffolds
CCc1nc(CNc2ccc(C(=O)NCc3ccco3)cc2C)no1,test_scaffolds
CN(C)C(=O)COc1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
Cc1cccc(NCc2nnc(C3CCC3)o2)c1C(N)=O,test_scaffolds
CCOc1cc(F)ccc1NCc1noc(-c2ccccc2)n1,test_scaffolds
CCOc1cc(F)ccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CC(C)(C)NC(=O)c1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
CCNC(=O)c1ccc(Cl)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
Clc1ccc(-n2cccn2)c(NCc2noc(-c3ccoc3)n2)c1,test_scaffolds
C#CCNC(=O)c1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
COC(=O)Nc1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
COC(=O)Nc1cccc(NCc2noc(-c3ccsc3)n2)c1,test_scaffolds
CCCNC(=O)c1ccc(Cl)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
CCOc1cc(C)ccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CCOc1cc(C)ccc1NCc1noc(-c2ccsc2)n1,test_scaffolds
CCCOc1cc(C)ccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CC(C)NC(=O)c1ccc(NCc2noc(-c3ccccc3)n2)cc1,test_scaffolds
CC(C)NC(=O)c1ccc(NCc2nnc(C3CCC3)o2)cc1,test_scaffolds
CC(C)NC(=O)c1ccc(NCc2noc(-c3ccsc3)n2)cc1,test_scaffolds
CNC(=O)c1ccc(Cl)cc1NCc1noc(-c2ccccc2)n1,test_scaffolds
CNC(=O)c1ccc(Cl)cc1NCc1noc(-c2ccsc2)n1,test_scaffolds
CCNC(=O)c1ccc(NCc2noc(-c3ccccc3)n2)c(C)c1,test_scaffolds
CCNC(=O)c1ccc(NCc2nnc(C3CCC3)o2)c(C)c1,test_scaffolds
CCNC(=O)c1ccc(NCc2noc(-c3ccsc3)n2)c(C)c1,test_scaffolds
CC(C)COc1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
COc1cc(C)ccc1NCc1nnc(C2CCC2)o1,test_scaffolds
COc1ccc(C(=O)N(C)C)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
CNC(=O)c1ccc(NCc2nnc(C3CCC3)o2)cc1Cl,test_scaffolds
COc1ccc(Br)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
CCOC(=O)Nc1cccc(NCc2nnc(C3CCC3)o2)c1C,test_scaffolds
CCOCc1ccccc1NCc1noc(-c2ccccc2)n1,test_scaffolds
CCOCc1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CCOCc1ccccc1NCc1noc(-c2ccsc2)n1,test_scaffolds
CCCNC(=O)c1ccc(NCc2nnc(C3CCC3)o2)cc1Cl,test_scaffolds
CC(C)(C)NC(=O)c1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
COc1ccc(NC(C)=O)c(NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
COc1ccc(NC(C)=O)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
CC(C)Oc1ccc(C#N)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
O=C(NC1CCCCC1)c1ccc(NCc2noc(C3CC3)n2)cc1,test_scaffolds
COc1c(Cl)cccc1NCc1nnc(C2CCC2)o1,test_scaffolds
COc1c(Cl)cccc1NCc1noc(-c2ccsc2)n1,test_scaffolds
Cc1ccc(NCc2nnc(C3CCC3)o2)c(OCC(F)(F)F)c1,test_scaffolds
Cc1ccc(NCc2nnc(C3CCC3)o2)c(OCC(=O)N(C)C)c1,test_scaffolds
CCN(CC)C(=O)c1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CCCC(=O)Nc1cccc(NCc2nnc(C3CCC3)o2)c1C,test_scaffolds
NC(=O)c1cc(Cl)ccc1NCc1nnc(C2CCC2)o1,test_scaffolds
COc1ccc(Cl)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
Cc1cc(C(=O)NC2CCCC2)ccc1NCc1noc(C2CC2)n1,test_scaffolds
CCOc1cc2c(cc1NCc1nnc(C3CCC3)o1)OC(C)C2,test_scaffolds
Fc1cccc(NCc2noc(-c3ccccc3)n2)c1F,test_scaffolds
Fc1cccc(NCc2nnc(C3CCC3)o2)c1F,test_scaffolds
Fc1cccc(NCc2noc(-c3ccsc3)n2)c1F,test_scaffolds
Fc1ccc(NCc2nnc(C3CCC3)o2)cc1C(F)(F)F,test_scaffolds
COc1ccc(C(=O)N2CCCC2)cc1NCc1nnc(C2CC2)o1,test_scaffolds
CN(Cc1ccccc1)c1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
COc1ccc(COc2cccc(F)c2)cc1NCc1ncnn1C,test_scaffolds
O=C(Nc1ccccc1)c1ccc(NCc2nnc(C3CCC3)o2)cc1,test_scaffolds
Cc1ccc(C#N)cc1NCc1noc(-c2ccccc2)n1,test_scaffolds
CC(=O)Nc1ccc(Cl)cc1NCc1noc(-c2ccsc2)n1,test_scaffolds
CCC(C)Sc1ccc(NCc2nnc(C3CCC3)o2)c(C)c1,test_scaffolds
Cc1cccc(OC(F)F)c1NCc1nnc(C2CCC2)o1,test_scaffolds
CC(C)(C)c1nnc(CNc2cccc(C(=O)c3ccccc3)c2)o1,test_scaffolds
CC(=O)Nc1cc(F)c(F)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
COC(=O)c1cc(F)c(C)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
Cc1cc(SC(C)(C)C)ccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CS(=O)(=O)N1CCc2c(cccc2NCc2noc(C3CC3)n2)C1,test_scaffolds
Cc1nc(CNc2ccccc2NC(=O)c2cccs2)no1,test_scaffolds
CC(C)c1nc(CNc2ccccc2NC(=O)c2cccs2)no1,test_scaffolds
CCc1nc(CNc2ccccc2NC(=O)c2cccs2)no1,test_scaffolds
NC(=O)c1ccc(NCc2noc(-c3ccccc3)n2)cc1F,test_scaffolds
NC(=O)c1ccc(NCc2nnc(C3CCC3)o2)cc1F,test_scaffolds
NC(=O)c1ccc(NCc2noc(-c3ccsc3)n2)cc1F,test_scaffolds
Cc1c(Br)cccc1NCc1nnc(C2CCC2)o1,test_scaffolds
COC(C)c1cccc(NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
COC(C)c1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
Clc1ccc(Br)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
CC(C)Oc1ccc(F)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
CC(C)Oc1ccc(F)cc1NCc1noc(-c2ccsc2)n1,test_scaffolds
COC(=O)Nc1cc(NCc2nnc(C3CCC3)o2)ccc1F,test_scaffolds
CC(=O)Nc1ccc(NCc2noc(-c3ccccc3)n2)c(Cl)c1,test_scaffolds
CC(=O)Nc1ccc(NCc2noc(-c3ccsc3)n2)c(Cl)c1,test_scaffolds
CC(=O)Nc1ccc(C)cc1NCc1noc(-c2ccccc2)n1,test_scaffolds
CC(=O)Nc1ccc(C)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
CC(=O)Nc1ccc(C)cc1NCc1noc(-c2ccsc2)n1,test_scaffolds
Fc1ccc(Oc2ccccc2)c(NCc2noc(C3CC3)n2)c1,test_scaffolds
Cc1c(NCc2nnc(C3CCC3)o2)cccc1OCC(F)(F)F,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
CN(C)C(=O)c1ccc(Cl)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
CCCc1nc(CNc2ccc(F)c(-n3nnnc3C)c2)cs1,test_scaffolds
CCc1nc(CNc2ccc(F)c(-n3nnnc3C)c2)cs1,test_scaffolds
Fc1ccc(C(F)(F)F)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
Fc1ccc(Cl)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
N#Cc1cc(NCc2noc(-c3ccccc3)n2)ccc1F,test_scaffolds
N#Cc1cc(NCc2nnc(C3CCC3)o2)ccc1F,test_scaffolds
N#Cc1cc(NCc2noc(-c3ccsc3)n2)ccc1F,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
Cc1cc(NCc2nnc(C3CCC3)o2)ccc1F,test_scaffolds
Cc1nc(CNc2ccc(F)cc2-c2ccc(F)cc2)no1,test_scaffolds
COC(=O)c1ccc(NCc2noc(-c3ccccc3)n2)cc1C,test_scaffolds
COC(=O)c1ccc(NCc2nnc(C3CCC3)o2)cc1C,test_scaffolds
COC(=O)c1ccc(NCc2noc(-c3ccsc3)n2)cc1C,test_scaffolds
Cc1cc(NCc2nnc(C3CCC3)o2)ccc1C(N)=O,test_scaffolds
CC(C)(C)c1nnc(CNc2cccc(Oc3ccc(C#N)cc3)c2)o1,test_scaffolds
CCOc1ccc(OC)cc1NCc1noc(-c2ccsc2)n1,test_scaffolds
CCSc1ccc(Cl)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
CC(C)Sc1ccc(Cl)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
Cc1nc(CNc2cccc(C(=O)OCc3ccccc3)c2)no1,test_scaffolds
COc1ccc(OC(C)C)c(NCc2noc(-c3ccsc3)n2)c1,test_scaffolds
Fc1ccc(-n2cccn2)c(NCc2noc(-c3ccoc3)n2)c1,test_scaffolds
Fc1cccc(-n2cccn2)c1NCc1noc(-c2ccoc2)n1,test_scaffolds
Cc1nc(CNc2ccccc2NC(=O)Cc2cccs2)cs1,test_scaffolds
CCc1nc(CNc2cc(F)ccc2OCC2CCCO2)cs1,test_scaffolds
N#CCCSc1ccccc1NCc1noc(-c2ccccc2)n1,test_scaffolds
N#CCCSc1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CC(C#N)CSc1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
Cc1cc(NCc2nnc(C3CCC3)o2)ccc1C(=O)NC(C)C,test_scaffolds
Cc1ccc(NCc2nnc(C3CCC3)o2)cc1C(=O)NC(C)C,test_scaffolds
CC(CC#N)Sc1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
Fc1cccc(N2CCCC2)c1NCc1nnc(C2CCC2)o1,test_scaffolds
CCNC(=O)c1cc(Cl)ccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CC(C)NC(=O)c1ccc(Cl)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
Cc1nc(CNc2cc(N3CCCC3=O)ccc2Cl)no1,test_scaffolds
CC(C)c1nc(CNc2cc(N3CCCC3=O)ccc2Cl)no1,test_scaffolds
CCc1nc(CNc2cc(N3CCCC3=O)ccc2Cl)no1,test_scaffolds
Cc1ccc(NCc2nnc(C3CCC3)o2)cc1NC(=O)C(C)(C)C,test_scaffolds
Cc1ccc(NC(=O)C(C)(C)C)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
Fc1ccc(NCc2nnc(C3CCC3)o2)c(OCC(F)(F)F)c1,test_scaffolds
Cc1cc(S(C)(=O)=O)ccc1NCc1nnc(C2CCC2)o1,test_scaffolds
Cc1ccc(NCc2nnc(C3CCC3)o2)cc1OC(F)F,test_scaffolds
CC(Oc1ccccc1NCc1nnc(C2CC2)o1)c1ccccc1,test_scaffolds
CC(C)(C)Oc1ccccc1NCc1nnc(C2CCC2)o1,test_scaffolds
COC(=O)N(C)Cc1ccc(NCc2nnc(C3CCC3)o2)cc1,test_scaffolds
COC(=O)NCc1ccc(NCc2noc(-c3ccccc3)n2)cc1,test_scaffolds
COC(=O)NCc1ccc(NCc2nnc(C3CCC3)o2)cc1,test_scaffolds
CC(C)Oc1c(Cl)cccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CCS(=O)(=O)c1cccc(NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
CCS(=O)(=O)c1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
CCS(=O)(=O)c1cccc(NCc2noc(-c3ccsc3)n2)c1,test_scaffolds
COC(=O)c1ccc(NCc2noc(-c3ccccc3)n2)cc1Cl,test_scaffolds
COC(=O)c1ccc(NCc2nnc(C3CCC3)o2)cc1Cl,test_scaffolds
COC(=O)c1ccc(NCc2noc(-c3ccsc3)n2)cc1Cl,test_scaffolds
CC(=O)N(C)c1ccccc1NCc1noc(-c2ccccc2)n1,test_scaffolds
CC(=O)N(C)c1ccccc1NCc1noc(-c2ccsc2)n1,test_scaffolds
Cc1cc(NCc2noc(-c3ccsc3)n2)c(C(N)=O)cc1F,test_scaffolds
CN(C)C(=O)Cc1ccc(NCc2nnc(C3CCC3)o2)cc1,test_scaffolds
CN(C)C(=O)Cc1ccc(NCc2noc(-c3ccsc3)n2)cc1,test_scaffolds
CCn1nnnc1-c1cccc(NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
CCn1nnnc1-c1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
Cc1nc(CNc2ccc(F)cc2OCC2CC2)no1,test_scaffolds
Fc1ccc(NCc2noc(C3CC3)n2)c(OCC2CC2)c1,test_scaffolds
CC(C)c1nc(CNc2ccc(F)cc2OCC2CC2)no1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)CNc1ccc(F)cc1OCC1CC1,test_scaffolds
Cc1cc(NCc2nnc(C3CCC3)o2)ccc1C(=O)N(C)C,test_scaffolds
Cc1cc(NCc2noc(-c3ccsc3)n2)ccc1C(=O)N(C)C,test_scaffolds
c1ccc(OCC2CC2)c(NCc2noc(C3CC3)n2)c1,test_scaffolds
CC(C)c1nc(CNc2ccccc2OCC2CC2)no1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)CNc1ccccc1OCC1CC1,test_scaffolds
CNC(=O)c1cc(C)ccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CNC(=O)c1cc(C)ccc1NCc1noc(-c2ccsc2)n1,test_scaffolds
Cc1ccc(NCc2nnc(C3CC3)o2)cc1OCC1CCCCC1,test_scaffolds
Fc1cc(NCc2noc(-c3ccccc3)n2)cc(F)c1F,test_scaffolds
Fc1cc(NCc2nnc(C3CCC3)o2)cc(F)c1F,test_scaffolds
Fc1cc(NCc2noc(-c3ccsc3)n2)cc(F)c1F,test_scaffolds
CC(C)Sc1c(Cl)cccc1NCc1nnc(C2CCC2)o1,test_scaffolds
C#CCOc1cc(F)ccc1NCc1noc(-c2ccccc2)n1,test_scaffolds
C#CCOc1cc(F)ccc1NCc1noc(-c2ccsc2)n1,test_scaffolds
C#CCOc1ccc(F)cc1NCc1noc(-c2ccccc2)n1,test_scaffolds
C#CCOc1ccc(F)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
Cc1c(COC(C)C)cccc1NCc1nnc(C2CCC2)o1,test_scaffolds
CSc1ccc(NCc2noc(-c3ccccc3)n2)cc1F,test_scaffolds
CSc1ccc(NCc2nnc(C3CCC3)o2)cc1F,test_scaffolds
CSc1ccc(NCc2noc(-c3ccsc3)n2)cc1F,test_scaffolds
Fc1ccc(NCc2nnc(C3CCC3)o2)c(OC(F)F)c1,test_scaffolds
Fc1ccc(NCc2noc(-c3ccsc3)n2)c(OC(F)F)c1,test_scaffolds
Fc1ccc(-c2ccco2)cc1NCc1noc(-c2ccoc2)n1,test_scaffolds
FC(F)(F)Cc1cccc(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
NC(=O)c1c(Cl)cccc1NCc1noc(-c2ccccc2)n1,test_scaffolds
NC(=O)c1c(Cl)cccc1NCc1noc(-c2ccsc2)n1,test_scaffolds
COc1ccc(-c2nc(CNc3c(F)cc(F)cc3F)no2)cc1,test_scaffolds
CC(NC(=O)CNc1c(F)cc(F)cc1F)c1ccco1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1c(F)cc(F)cc1F,test_scaffolds
Fc1cc(F)c(NCc2noc(-c3ccccc3)n2)c(F)c1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)CNc1c(F)cc(F)cc1F,test_scaffolds
Fc1cc(F)c(NCc2noc(-c3ccsc3)n2)c(F)c1,test_scaffolds
c1ccc(Oc2cccc(NCc3noc(-c4ccoc4)n3)c2)nc1,test_scaffolds
Cc1nc(CNc2cc(N3CCOC3=O)ccc2C)no1,test_scaffolds
Cc1ccc(N2CCOC2=O)cc1NCc1noc(C(C)C)n1,test_scaffolds
CCc1nc(CNc2cc(N3CCOC3=O)ccc2C)no1,test_scaffolds
Cc1c(NCc2noc(C(C)C)n2)cccc1N1CCOC1=O,test_scaffolds
CCc1nc(CNc2cccc(N3CCOC3=O)c2C)no1,test_scaffolds
CCc1ccc(CC)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
Cc1cccc(C(N)=O)c1NCc1noc(-c2ccccc2)n1,test_scaffolds
Cc1cccc(C(N)=O)c1NCc1nnc(C2CCC2)o1,test_scaffolds
Cc1cccc(C(N)=O)c1NCc1noc(-c2ccsc2)n1,test_scaffolds
Cc1cccc(NCc2nnc(C3CCC3)o2)c1Cl,test_scaffolds
Cc1c(F)cccc1NCc1noc(-c2ccccc2)n1,test_scaffolds
Cc1c(F)cccc1NCc1nnc(C2CCC2)o1,test_scaffolds
Cc1ccc(C(F)(F)F)cc1NCc1nnc(C2CCC2)o1,test_scaffolds
Cc1nc(CNc2ccc(C)c(N3CCOC3=O)c2)no1,test_scaffolds
Cc1ccc(NCc2noc(C(C)C)n2)cc1N1CCOC1=O,test_scaffolds
CCc1nc(CNc2ccc(C)c(N3CCOC3=O)c2)no1,test_scaffolds
COC(=O)c1cc(NCc2noc(-c3ccccc3)n2)ccc1C,test_scaffolds
COC(=O)c1cc(NCc2noc(-c3ccsc3)n2)ccc1C,test_scaffolds
Cc1nc(CNc2ccccc2-c2cc(F)c(F)c(F)c2)no1,test_scaffolds
CCc1nc(CNc2cc(C(F)(F)F)cc3c2OCC(=O)N3)no1,test_scaffolds
CCOc1cc(C(=O)N(C)C)ccc1NCc1nnc(C2CCC2)o1,test_scaffolds
O=C1CCCc2ccc(NCc3nnc(C4CC4)o3)cc21,test_scaffolds
Cc1ccc(NCc2noc(-c3ccccc3)n2)cc1C(=O)N(C)C,test_scaffolds
Cc1ccc(NCc2nnc(C3CCC3)o2)cc1C(=O)N(C)C,test_scaffolds
Cc1ccc(NCc2noc(-c3ccsc3)n2)cc1C(=O)N(C)C,test_scaffolds
CN(C)C(=O)c1cc(NCc2noc(-c3ccccc3)n2)ccc1F,test_scaffolds
CN(C)C(=O)c1cc(NCc2nnc(C3CCC3)o2)ccc1F,test_scaffolds
Cc1cccc(C(C)C)c1NCc1nnc(C2CCC2)o1,test_scaffolds
Fc1cc(Br)cc(F)c1NCc1nnc(C2CCC2)o1,test_scaffolds
O=C(CNc1c(F)cc(Br)cc1F)NCc1ccco1,test_scaffolds
COC(=O)C(C)C(NC(=O)c1[nH]nc2c1CCCC2)c1ccccc1,test_scaffolds
COC(=O)C(C)C(NC(=O)c1cc(C(N)=O)c[nH]1)c1ccccc1,test_scaffolds
CC(c1ccco1)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1,test_scaffolds
CC(C)c1nnc(CN(C2CC2)C(C)c2ccco2)o1,test_scaffolds
CC(c1ccco1)N(Cc1nnc(C(C)(C)C)o1)C1CC1,test_scaffolds
Cc1ccccc1-c1nnc(CN(C2CC2)C(C)c2ccco2)o1,test_scaffolds
CC(C)Cc1noc(CN(C2CC2)C(C)c2ccco2)n1,test_scaffolds
COc1ccc(-c2nc(CN(C3CC3)C(C)c3ccco3)no2)cc1,test_scaffolds
CCCc1noc(CN(C2CC2)C(C)c2ccco2)n1,test_scaffolds
CC(c1ccco1)N(Cc1nnc(-c2cccc(Cl)c2)o1)C1CC1,test_scaffolds
CC(c1ccco1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1,test_scaffolds
CCc1noc(CN(C2CC2)C(C)c2ccco2)n1,test_scaffolds
CC(c1ccco1)N(Cc1ccc(S(=O)(=O)N(C)C)o1)C1CC1,test_scaffolds
CC(c1ccco1)N(Cc1noc(-c2ccccc2)n1)C1CC1,test_scaffolds
CC(c1ccco1)N(Cc1nnc(-c2ccc(C#N)cc2)o1)C1CC1,test_scaffolds
COc1ccccc1-c1nnc(CN(C2CC2)C(C)c2ccco2)o1,test_scaffolds
CC(c1ccco1)N(Cc1noc(Cc2ccccc2)n1)C1CC1,test_scaffolds
CCCCC(NC(N)=O)C(=O)N1CCN(Cc2cccc(O)c2)CC1,test_scaffolds
CCNC(=O)CCC(=O)N1CCN(Cc2cccc(O)c2)CC1,test_scaffolds
Cc1ccc(CCC(=O)NC(C)c2ccc(-n3ccnc3C)cc2)o1,test_scaffolds
Cc1noc(CCC(=O)NC(C)c2ccc(-n3ccnc3C)cc2)n1,test_scaffolds
Cc1cc(=O)c(C(=O)NC(C)c2ccc(-n3ccnc3C)cc2)c[nH]1,test_scaffolds
Cc1cncc(C(=O)NC(C)c2ccc(-n3ccnc3C)cc2)c1,test_scaffolds
Cc1nccn1-c1ccc(C(C)NC(=O)c2ccon2)cc1,test_scaffolds
Cc1nccn1-c1ccc(C(C)NC(=O)c2ccc(F)nc2)cc1,test_scaffolds
CC(C)(C)c1nc(CNS(=O)(=O)Cc2cccc(F)c2)no1,test_scaffolds
Cc1cc(C)c(C(=O)NC(C)c2ccc(-n3ccnc3C)cc2)o1,test_scaffolds
NC(=O)C1(CNCc2ccccc2C(F)(F)F)CCOCC1,test_scaffolds
CCC(NCc1cc[nH]c1)C(O)c1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1ccsc1CNCc1noc(C(C)(C)C)n1,test_scaffolds
Cc1nn(-c2ccccc2)cc1CNCc1noc(C(C)(C)C)n1,test_scaffolds
COc1ccc(-c2n[nH]cc2CNc2ccc(CCO)cc2)cc1,test_scaffolds
Cn1cc(CNc2ccc(CCO)cc2)c(-c2ccccc2Cl)n1,test_scaffolds
Cc1nn(Cc2ccccc2)c(C)c1CNc1ccc(CCO)cc1,test_scaffolds
COC(=O)C1CCCC1NC(=O)Nc1ccc(-c2nccs2)cc1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)N(C)C(C)CC#N)cc2)cs1,test_scaffolds
COC(=O)C(C)CNC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
Cc1nc2ccc(NC(=O)N(C)C(C)CC#N)cc2o1,test_scaffolds
CC(c1ccco1)N(C(=O)Nc1ccc2c(c1)CCC(=O)N2)C1CC1,test_scaffolds
CC(CC#N)N(C)C(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
CC(c1ccco1)N(C(=O)Nc1cccnc1-n1cncn1)C1CC1,test_scaffolds
CC(CC#N)N(C)C(=O)Nc1cccc(-c2cccs2)c1,test_scaffolds
Cc1ccsc1-c1cccc(NC(=O)N(C)C(C)CC#N)c1,test_scaffolds
COC(=O)C(C)CNC(=O)Nc1cccc2ccc(C)nc12,test_scaffolds
Cc1ccc2cccc(NC(=O)N(C)C(C)CC#N)c2n1,test_scaffolds
COC(=O)C1CCCC1NC(=O)Nc1ccc(-c2cc[nH]n2)cc1,test_scaffolds
CC(CC#N)N(C)C(=O)Nc1ccc(OCC2CC2)cc1,test_scaffolds
CC(CC#N)N(C)C(=O)Nc1ccc(OC2CCOC2)cc1,test_scaffolds
CC(CC#N)N(C)C(=O)Nc1ccc(COCc2ccccc2)cc1,test_scaffolds
Cc1nnc(-c2ccc(NC(=O)N3CCCC4CCCC43)cc2)o1,test_scaffolds
COc1ncc(C)cc1NC(=O)N1CCCC2CCCC21,test_scaffolds
COC(=O)C(C)CNC(=O)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
CC(CC#N)N(C)C(=O)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
CC(CC#N)N(C)C(=O)Nc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
Cc1cncc(NC(=O)N2CCCC3CCCC32)c1,test_scaffolds
COC(=O)C1CCCC1NC(=O)Nc1cncc(C)c1,test_scaffolds
COC(=O)C1CCCC1NC(=O)Nc1ccc2nc(C3CC3)oc2c1,test_scaffolds
CC(C)N(C)C(=O)c1cc(-c2ccco2)nc2c(C(N)=O)ncn12,test_scaffolds
CC(C)N(C)C(=O)C1CCN(c2ccc3cccc(O)c3n2)CC1,test_scaffolds
CCn1c(=O)[nH]c(=O)c2c(C(=O)N(C)C(C)C)cc(C3CC3)nc21,test_scaffolds
Cc1cnc(CS(=O)c2ccc3c(c2)OCCCO3)o1,test_scaffolds
Cc1ccc(-c2nnc(S(=O)Cc3noc(C4CC4)n3)n2C)cc1,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1c(O)cc(Cl)cc1Cl,test_scaffolds
Cc1cccc(C(=O)NCCC(O)c2ccccc2)c1O,test_scaffolds
Cc1cc(C)c(O)c(C(=O)NCCC(O)c2ccccc2)c1,test_scaffolds
CCc1cccc(C(=O)NCCC(O)c2ccccc2)c1O,test_scaffolds
COc1cc(C)cc(C(=O)NCCC(O)c2ccccc2)c1O,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)NCCC(O)c2ccccc2)c1,test_scaffolds
COc1ccc(O)c(C(=O)NCCC(O)c2ccccc2)c1,test_scaffolds
COc1cccc(C(=O)NCCC(O)c2ccccc2)c1O,test_scaffolds
Cc1ccc(C(=O)NCCC(O)c2ccccc2)c(O)c1C,test_scaffolds
CCC(=O)Nc1ccc(O)c(C(=O)NCCC(O)c2ccccc2)c1,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1ccc(Cl)cc1O,test_scaffolds
CCC1COCCN1C(=O)C1CCN(c2cc(F)cc(F)c2)C1=O,test_scaffolds
CCC1COCCN1C(=O)C1CCN(c2ccc(C)cc2)C1=O,test_scaffolds
COc1ccc(CNC(=O)N(C2CC2)C(C)c2ccco2)cn1,test_scaffolds
CCCC(C)(CO)NC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CC(C)N(C)C(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CC(c1ccco1)N(C(=O)NCCc1cccnc1)C1CC1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)N(C2CC2)C(C)c2ccco2)c1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)N(C2CC2)C(C)c2ccco2)cc1,test_scaffolds
CC(c1ccco1)N(C(=O)NCc1ccc(C#N)cc1)C1CC1,test_scaffolds
COCc1ccc(CNC(=O)N(C2CC2)C(C)c2ccco2)cc1,test_scaffolds
COCc1ccccc1CNC(=O)N(C1CC1)C(C)c1ccco1,test_scaffolds
COCc1cccc(CNC(=O)N(C2CC2)C(C)c2ccco2)c1,test_scaffolds
CC(C)C(C)N(C(=O)NCC(=O)N1CCCCC1)C1CC1,test_scaffolds
CC(c1ccco1)N(C(=O)NCc1cccc(C(N)=O)c1)C1CC1,test_scaffolds
CC1(C)C2CCC1(C)C(NC(=O)NCCc1nnc3n1CCC3)C2,test_scaffolds
CC(NC(=O)N(C)C(C)C)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CC(C)N(C)C(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
COc1cccc(CNC(=O)N(C2CC2)C(C)c2ccco2)c1OC,test_scaffolds
Cc1cccc(CNC(=O)NCC(C)Nc2ccccc2)n1,test_scaffolds
Cc1nccc(CNC(=O)N(C2CC2)C(C)C(C)C)n1,test_scaffolds
Cc1ncc(CNC(=O)NCC(C)Nc2ccccc2)s1,test_scaffolds
COC(=O)N1CCC(NC(=O)N(C2CC2)C(C)c2ccco2)CC1,test_scaffolds
CC(CNC(=O)NC1CCN(CC(F)(F)F)C1)Nc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)N(C2CC2)C(C)C(C)C)nc1,test_scaffolds
CC(C)C(C)N(C(=O)NCC(=O)N1CCc2sccc2C1)C1CC1,test_scaffolds
COc1nc(C)ccc1CNC(=O)N(C1CC1)C(C)c1ccco1,test_scaffolds
Cc1noc(CNC(=O)NCC(C)Nc2ccccc2)n1,test_scaffolds
Cc1csc(C(C)NC(=O)NCC(C)Nc2ccccc2)n1,test_scaffolds
Cc1ncsc1CNC(=O)NCC(C)Nc1ccccc1,test_scaffolds
Cc1cccnc1CNC(=O)NCC(C)Nc1ccccc1,test_scaffolds
CC(c1ccco1)N(C(=O)NCc1ccc(C#N)cc1F)C1CC1,test_scaffolds
Cc1ccc(CCNC(=O)N(C2CC2)C(C)c2ccco2)cn1,test_scaffolds
CC(c1ccco1)N(C(=O)NCc1cccc(OCC#N)c1)C1CC1,test_scaffolds
CC(NC(=O)N(C1CC1)C(C)c1ccco1)C(=O)N1CCCCC1,test_scaffolds
CC(CNC(=O)NC1CCC(=O)N(C)C1)Nc1ccccc1,test_scaffolds
CC(C)N(C)C(=O)NCc1ccccc1OCC1CC1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)N(C2CC2)C(C)C(C)C)c1,test_scaffolds
CCc1cc(CNC(=O)N(C2CC2)C(C)c2ccco2)on1,test_scaffolds
CC(CNC(=O)NC(C)c1cnn(C)c1)Nc1ccccc1,test_scaffolds
CC(C)(CO)CCCNC(=O)N1CC=C(c2cccs2)CC1,test_scaffolds
CC(C)(CO)CCCNC(=O)N1CCCC(N2CCCC2=O)C1,test_scaffolds
Cn1cc(CC2CCN(C(=O)NCCCC(C)(C)CO)C2)cn1,test_scaffolds
Cc1nc(C)c(CNC(=O)NCC(C)Nc2ccccc2)s1,test_scaffolds
Cc1cnc(CNC(=O)NCC(C)Nc2ccccc2)s1,test_scaffolds
CCCC(C)(CO)NC(=O)NCc1cc(OC)nc2ccccc12,test_scaffolds
COc1cc(CNC(=O)N(C)C(C)C)c2ccccc2n1,test_scaffolds
CCC(NC(=O)NCC(C)Nc1ccccc1)c1c(C)nn(C)c1C,test_scaffolds
Cc1nc(CNC(=O)NCC(C)Nc2ccccc2)sc1C,test_scaffolds
CCCC(C)(CO)NC(=O)NC(C)c1ccc(-c2ccncc2)cc1,test_scaffolds
CC(c1ccco1)N(C(=O)NCc1ccon1)C1CC1,test_scaffolds
Cc1cnc(C(C)NC(=O)NCC(C)Nc2ccccc2)s1,test_scaffolds
CC(c1ccco1)N(C(=O)NCc1ccc(S(C)=O)cc1)C1CC1,test_scaffolds
CCC(NC(=O)N(C1CC1)C(C)C(C)C)C(=O)N1CCOCC1,test_scaffolds
CC1(C)CN(C(=O)NCCc2nnc3n2CCC3)C1(C)C,test_scaffolds
Cc1nccn1-c1ccc(C(C)NC(=O)N(C)C2CCC2)cc1,test_scaffolds
O=C1CC(C(=O)NCc2ccco2)C(C(=O)NCc2ccco2)C1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)C2(O)CCCC2)cc1,test_scaffolds
O=C(Nc1cc2c(cc1Cl)OCCO2)C1(O)CCCC1,test_scaffolds
O=C(Nc1cccc(OCCn2cncn2)c1)C1(O)CCCC1,test_scaffolds
O=C(Nc1ccccn1)c1cccc(NC(=O)C2(O)CCCC2)c1,test_scaffolds
CCN(Cc1ccoc1)C(=O)C(O)(c1ccccc1)c1ccccc1,test_scaffolds
CCc1nn(C)c2[nH]nc(NC(=O)C3(O)CCCC3)c12,test_scaffolds
CCNC(=O)c1ccc(OC(=O)C2(O)CCCC2)cc1,test_scaffolds
CC(=O)Nc1cccc(OC(=O)C2(O)CCCC2)c1,test_scaffolds
COC(=O)Cc1csc(NC(=O)C2(O)CCCC2)n1,test_scaffolds
CSc1sc(NC(=O)C2(O)CCCC2)nc1C,test_scaffolds
O=C(Nc1cccc(OCc2cscn2)c1)C1(O)CCCC1,test_scaffolds
CCOC(=O)c1csc(NC(=O)C2(O)CCCC2)n1,test_scaffolds
CC(O)C1CCN(C(=O)C(O)(c2ccccc2)c2ccccc2)CC1,test_scaffolds
CC(C)C(=O)Nc1ccc(OC(=O)C2(O)CCCC2)cc1,test_scaffolds
Cc1cccc(-c2nc3ccccc3c(=O)[nH]2)c1O,test_scaffolds
CCOC(=O)c1c(-c2ccccn2)c(C)n(C)c1C,test_scaffolds
O=C(NCc1ccco1)c1c[nH]nc1-c1ccccc1F,test_scaffolds
O=C(NCc1ccco1)c1c[nH]nc1-c1ccccc1Cl,test_scaffolds
O=C(c1c[nH]nc1-c1ccccc1F)N1CCCCCC1,test_scaffolds
O=C(c1c[nH]nc1-c1ccccc1Cl)N1CCCCCC1,test_scaffolds
COCCNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCC(C)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(CCSc1ccccn1)N1CCc2ccccc2C1,test_scaffolds
CC(NC(=O)Cc1cccc(F)c1F)c1ccccc1,test_scaffolds
CC(C)CC(C(=O)NC(C)c1ccccc1)N1CCCCC1=O,test_scaffolds
CC(NC(=O)Cc1c(F)cccc1F)c1ccccc1,test_scaffolds
CC(NC(=O)Cc1ccc(F)c(F)c1)c1ccccc1,test_scaffolds
CC1CN(C(=O)c2cnc(Cc3ccccc3)s2)CC(C)O1,test_scaffolds
COc1ccccc1N1CCN(C(=O)Cc2cccc(F)c2F)CC1,test_scaffolds
COc1ccccc1N1CCN(C(=O)Cc2c(F)cccc2F)CC1,test_scaffolds
COc1ccccc1N1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1cc(C(N)=O)cn1C,test_scaffolds
CC(C)CC(C(=O)N(C)Cc1ccccc1)N1CCCCC1=O,test_scaffolds
CN(Cc1ccccc1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CCC1CCCCN1C(=O)C(C)NS(=O)(=O)c1cnn(C)c1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)NCc1ccccc1,test_scaffolds
CC(C)CC(C(=O)NCc1ccccc1)N1CCCCC1=O,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCc1ccccc1,test_scaffolds
O=C(c1cnc(Cc2ccccc2)s1)N1CCCC1,test_scaffolds
CCN(CC)C(=O)CCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccccc2)CC1,test_scaffolds
CC1CCCN(C(=O)C(C)NS(=O)(=O)c2cnn(C)c2)C1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCCC(C)C1,test_scaffolds
CCN(CC)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccccc2F)CC1,test_scaffolds
CCCCNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CC1CC(C)CN(C(=O)C(C)NS(=O)(=O)c2cnn(C)c2)C1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CC(C)CC(C)C1,test_scaffolds
CC(C)CC(C(=O)NCc1ccccn1)N1CCCCC1=O,test_scaffolds
CCCN(CCC)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCOC(=O)C1CCN(C(=O)Cc2c(CC)noc2CC)CC1,test_scaffolds
O=C(Cc1ccc(F)cc1F)NCCCN1CCOCC1,test_scaffolds
O=C(Cc1cccc(F)c1F)NCCCN1CCOCC1,test_scaffolds
O=C(Cc1c(F)cccc1F)NCCCN1CCOCC1,test_scaffolds
COc1cc(C)c(C(=O)NCCCN2CCOCC2)cc1OC,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCCCN1CCOCC1,test_scaffolds
COCCCNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CC(C)CCNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
O=C(c1c[nH]nc1-c1ccccc1F)N1CCc2ccccc21,test_scaffolds
O=C(OC1CCN(c2c(F)cccc2F)C1=O)c1cccnc1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)NCc1ccccc1Cl,test_scaffolds
O=C(Cc1cccc(F)c1F)NCc1ccccc1Cl,test_scaffolds
COc1ccc(CNC(=O)c2cc(C(N)=O)cn2C)cc1,test_scaffolds
COc1ccc(CNC(=O)C(CC(C)C)N2CCCCC2=O)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2c(F)cccc2F)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(F)c(F)c2)cc1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCC(C(N)=O)CC1,test_scaffolds
O=C(Cc1ccc(F)cc1F)NCCN1CCOCC1,test_scaffolds
O=C(Cc1cccc(F)c1F)NCCN1CCOCC1,test_scaffolds
O=C(Cc1c(F)cccc1F)NCCN1CCOCC1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCCN1CCOCC1,test_scaffolds
O=C(CCSc1ccccn1)NC1CCCC1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)Cc2ccc(F)cc2F)cc1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)Cc2c(F)cccc2F)cc1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)Cc2ccc(F)c(F)c2)cc1,test_scaffolds
O=C(CCC(=O)c1ccc(F)c(F)c1)NC1CCCc2ccccc21,test_scaffolds
O=C(NCCc1ccccn1)c1cnc(Cc2ccccc2)s1,test_scaffolds
COc1cc(C)c(C(=O)NCCCc2ccccc2)cc1OC,test_scaffolds
COc1ccc(CNC(=O)c2cc(C(N)=O)cn2C)cc1OC,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(F)c(F)c2)cc1OC,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCC(C)CC1,test_scaffolds
COc1ccccc1CNC(=O)c1cc(C(N)=O)cn1C,test_scaffolds
COc1ccccc1CNC(=O)Cc1ccc(F)cc1F,test_scaffolds
COc1ccccc1CNC(=O)Cc1c(F)cccc1F,test_scaffolds
COc1ccccc1CNC(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CCOCCCNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
COC(=O)CNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)NCc1ccc(F)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1F)NCc1ccc(F)cc1,test_scaffolds
CC(C)CC(C(=O)NCc1ccc(F)cc1)N1CCCCC1=O,test_scaffolds
O=C(Cc1c(F)cccc1F)NCc1ccc(F)cc1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCc1ccc(F)cc1,test_scaffolds
COCC(C)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCCCC1C,test_scaffolds
Cc1cc(N)nc(SC2CCN(c3c(F)cccc3F)C2=O)n1,test_scaffolds
Cc1ccc(CNC(=O)Cc2cccc(F)c2F)cc1,test_scaffolds
Cc1ccc(CNC(=O)Cc2c(F)cccc2F)cc1,test_scaffolds
Cc1ccc(CNC(=O)Cc2ccc(F)c(F)c2)cc1,test_scaffolds
CCOc1ccc2nc(SCc3nc(C)cs3)[nH]c2c1,test_scaffolds
CCc1noc(CC)c1CC(=O)N(C)CC(=O)Nc1ccc(C)cc1,test_scaffolds
Cc1csc(CSc2nc(C)nc3ccccc23)n1,test_scaffolds
COc1cccc(CNC(=O)Cc2ccc(F)cc2F)c1,test_scaffolds
COc1cccc(CNC(=O)Cc2cccc(F)c2F)c1,test_scaffolds
COc1cccc(CNC(=O)Cc2c(F)cccc2F)c1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCC(C(=O)OC)CC1,test_scaffolds
Cc1csc(CSc2ncc(C(C)C)n2C(C)C)n1,test_scaffolds
CC1CCC(NC(=O)CCC(=O)c2ccc(F)c(F)c2)CC1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)NCCN1CCOCC1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)NCc1ccccc1F,test_scaffolds
CCn1cnnc1CNC(=O)NCc1cn(-c2ccccc2)nn1,test_scaffolds
O=C(Cc1ccc(F)cc1F)NCc1ccccc1F,test_scaffolds
CCCNC(=O)NCc1ccc(C)cc1OCC1CC1,test_scaffolds
CC(C)CC(C(=O)NCc1ccccc1F)N1CCCCC1=O,test_scaffolds
O=C(Cc1c(F)cccc1F)NCc1ccccc1F,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCc1ccccc1F,test_scaffolds
Cc1ccc(CNC(=O)NC(C)C)c(OCC2CC2)c1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)NCc1cccc(C(F)(F)F)c1,test_scaffolds
C=CCNC(=O)NCc1ccc(C)cc1OCC1CC1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccccc1,test_scaffolds
CCc1noc(CC)c1CNC(=O)NCCN1CCOCC1,test_scaffolds
Cc1ccc(CNC(=O)NC2CCC(O)CC2)c(N2CCCC2)c1,test_scaffolds
COc1ccc(CN(C)C(=O)C(CC(C)C)N2CCCCC2=O)cc1,test_scaffolds
CC(C)(C)OC(=O)Nc1ccc(CCNC(=O)NC2CC2)cc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NC(C)CC,test_scaffolds
CCCCCNC(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NC(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCCOC,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCC(C)C,test_scaffolds
CCCCNC(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
Cc1ccc(OCCNC(=O)c2cc(C(N)=O)cn2C)cc1,test_scaffolds
O=C1CN(C(=O)CCC(=O)c2ccc(F)c(F)c2)CCN1,test_scaffolds
Cc1ccccc1CN(C)C(=O)Cc1cccc(F)c1F,test_scaffolds
Cc1ccccc1CN(C)C(=O)C(CC(C)C)N1CCCCC1=O,test_scaffolds
Cc1ccccc1CN(C)C(=O)Cc1c(F)cccc1F,test_scaffolds
CC(C)NC(=O)N(Cc1ccccc1)CC(O)c1cccs1,test_scaffolds
O=C(NCc1cccnc1)NC(c1ccccc1F)C1CCCC1,test_scaffolds
O=C(NCc1ccncc1)NC1CCN(c2c(F)cccc2F)C1=O,test_scaffolds
COc1cccc(N2CCN(C(=O)Cc3ccc(F)cc3F)CC2)c1,test_scaffolds
COc1cccc(N2CCN(C(=O)Cc3c(F)cccc3F)CC2)c1,test_scaffolds
COc1cccc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)c1,test_scaffolds
CC(C)CC(C(=O)N(C)Cc1ccccc1F)N1CCCCC1=O,test_scaffolds
CCC(C)CS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
Cc1csc(CS(=O)(=O)c2nc(C)cs2)n1,test_scaffolds
CCC(C)CS(=O)(=O)c1nnc(Cc2ccccc2)n1CC,test_scaffolds
CN(Cc1ccccc1Cl)C(=O)c1cc(C(N)=O)cn1C,test_scaffolds
Cc1csc(CS(=O)(=O)c2nccs2)n1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2c[nH]nc2-c2ccccc2F)o1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2c[nH]nc2-c2ccccc2Cl)o1,test_scaffolds
CCC(C)CS(=O)(=O)c1nnc(NC2CC2)s1,test_scaffolds
CC(C)Cc1ccc(C(C)NC(=O)c2cc(C(N)=O)cn2C)cc1,test_scaffolds
CC(NC(=O)c1cc(C(N)=O)cn1C)c1ccc(Cl)cc1Cl,test_scaffolds
CC(C)N(CC(N)=O)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)NCCOc1ccccc1,test_scaffolds
CC(C)(CNC(=O)Cc1ccc(F)cc1F)N1CCOCC1,test_scaffolds
CC(C)(CNC(=O)Cc1cccc(F)c1F)N1CCOCC1,test_scaffolds
CC(C)(CNC(=O)Cc1c(F)cccc1F)N1CCOCC1,test_scaffolds
CC(C)(CNC(=O)Cc1ccc(F)c(F)c1)N1CCOCC1,test_scaffolds
Cc1cccc(C)c1NC(=O)CNC(=O)CCSc1ccccn1,test_scaffolds
CCC(C)C(NC(=O)c1ccc(-c2cscn2)cc1)C(N)=O,test_scaffolds
Cc1oc(C(=O)N2CCC(C)(C)C2)cc1S(N)(=O)=O,test_scaffolds
CC(C)CC(C(=O)NC(C)c1ccccn1)N1CCCCC1=O,test_scaffolds
CC(NC(=O)c1cc(C(N)=O)cn1C)c1ccccc1Cl,test_scaffolds
CC(NC(=O)c1cc(C(N)=O)cn1C)c1cccc(Cl)c1,test_scaffolds
CC(NC(=O)c1ccc(-c2cscn2)cc1)c1ccncc1,test_scaffolds
CC(NC(=O)CCC(=O)c1ccc(F)c(F)c1)c1ccncc1,test_scaffolds
CC(NC(=O)c1cc(C(N)=O)cn1C)c1ccc(Cl)cc1,test_scaffolds
CCc1ccc(C(C)NC(=O)c2cc(C(N)=O)cn2C)cc1,test_scaffolds
Cc1ccccc1C(C)NC(=O)c1cc(C(N)=O)cn1C,test_scaffolds
CC(C)CC(C)OCCC(=O)Nc1cccc2cccnc12,test_scaffolds
O=C(Nc1cccc2cccnc12)c1ccc(-c2cscn2)cc1,test_scaffolds
CC(NC(=O)c1cc(C(N)=O)cn1C)c1ccc(F)cc1F,test_scaffolds
CC(NC(=O)c1cc(C(N)=O)cn1C)c1cccc(C(F)(F)F)c1,test_scaffolds
O=C(NCCc1cccs1)c1c[nH]nc1-c1ccccc1F,test_scaffolds
O=C(NCCc1cccs1)c1c[nH]nc1-c1ccccc1Cl,test_scaffolds
CCN(CC)C(=O)CCC(=O)N1CCN(Cc2cccc(C)c2)CC1,test_scaffolds
Cc1ccccc1CNC(=O)Cc1ccc(F)cc1F,test_scaffolds
Cc1ccccc1CNC(=O)Cc1cccc(F)c1F,test_scaffolds
Cc1ccccc1CNC(=O)C(CC(C)C)N1CCCCC1=O,test_scaffolds
Cc1ccccc1CNC(=O)Cc1c(F)cccc1F,test_scaffolds
Cc1ccccc1CNC(=O)Cc1ccc(F)c(F)c1,test_scaffolds
Cc1csc(CS(=O)c2ccc3c(c2)OCCCO3)n1,test_scaffolds
COc1cc(C)c(C(=O)NCCC(=O)N2CCCC2)cc1OC,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2ccc(F)c(F)c2)cc1F,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)NCCOc1ccc(Cl)cc1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)NCCOc1ccc(C(C)(C)C)cc1,test_scaffolds
CC(NC(=O)c1cc(C(N)=O)cn1C)c1cc2ccccc2o1,test_scaffolds
COc1ccc(OC)c(C(C)NC(=O)Cc2c(F)cccc2F)c1,test_scaffolds
COc1ccc(C(C)NC(=O)c2cc(C(N)=O)cn2C)cc1F,test_scaffolds
CC(C)(C)NC(=O)CNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
COc1ccc(C)cc1C(C)NC(=O)c1cc(C(N)=O)cn1C,test_scaffolds
O=C(Cc1ccc(F)cc1F)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(CCSc1ccccn1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
CCN(CC)C(=O)CN(C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CN(C)C(=O)CN(C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCN(CC)C(=O)CCC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CN(C)C(=O)CNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCNC(=O)CNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCCNC(=O)CNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CC(C)NC(=O)CN(C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(Cc1cccc(F)c1F)Nc1ccc2c(c1)NC(=O)CS2,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)Nc1ccc2c(c1)NC(=O)CS2,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
O=C(c1c[nH]nc1-c1cccc(Cl)c1)N1CCC1,test_scaffolds
O=C(NCCc1nc2ccccc2[nH]1)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(CCSc1ccccn1)NCCc1nc2ccccc2s1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)c2cc(C(N)=O)cn2C)cc1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)Cc2ccc(F)cc2F)cc1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)Cc2cccc(F)c2F)cc1,test_scaffolds
COc1ccc(CNC(=O)NC(C)c2ccc(C)c(F)c2)cc1OC,test_scaffolds
O=C(NC1CCCC1)NC1CCN(c2c(F)cccc2F)C1,test_scaffolds
COc1cc(C)c(C(=O)Oc2ccccc2)cc1OC,test_scaffolds
COc1cc(C)c(C(=O)Oc2ccccc2OC)cc1OC,test_scaffolds
O=C(Nc1nccs1)c1cnc(Cc2ccccc2)s1,test_scaffolds
COc1cc(C)c(C(=O)Oc2ccc(C(C)=O)cc2)cc1OC,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCCOc1ccccc1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)NCC(C)(C)N1CCOCC1,test_scaffolds
CC(C(=O)N1CCCC1)N1CCN(C(=O)NCCc2ccco2)CC1,test_scaffolds
COc1cc(C)c(C(=O)Oc2ccc(C#N)cc2)cc1OC,test_scaffolds
CC(C)(C)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CC(C)CC(C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCCCC1=O,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
COC1CCCC(OC(=O)Cc2ccc(F)cc2F)C1,test_scaffolds
COC1CCCC(OC(=O)Cc2ccc(F)c(F)c2)C1,test_scaffolds
COC1CCCC(OC(=O)Cc2c(F)cccc2F)C1,test_scaffolds
Cc1nc2cc(NC(=O)CCOC(C)CC(C)C)ccc2o1,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)c1cc(C(N)=O)cn1C,test_scaffolds
NC(=O)C1Cc2ccccc2CN1C(=O)CCSc1ccccn1,test_scaffolds
CCN(Cc1ccc(OC)c(OC)c1)C(=O)Cc1ccc(F)cc1F,test_scaffolds
CCN(Cc1ccc(OC)c(OC)c1)C(=O)Cc1cccc(F)c1F,test_scaffolds
CCN(Cc1ccc(OC)c(OC)c1)C(=O)Cc1c(F)cccc1F,test_scaffolds
CCN(Cc1ccc(OC)c(OC)c1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CN(CCOCC1CC1)C(=O)Nn1cnc2ccccc21,test_scaffolds
Cn1ccc(NC(=O)CCSc2ccccn2)n1,test_scaffolds
CC(C)OC(=O)CCNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cc1csc(NC(=O)CCSc2ccccn2)n1,test_scaffolds
Cc1csc(NC(=O)c2cnc(Cc3ccccc3)s2)n1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCCOc1cccc(C)c1,test_scaffolds
CCCNC(=O)CNC(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
Cc1ccc(OCCN(C)C(=O)c2cc(C(N)=O)cn2C)cc1,test_scaffolds
CCOCCCNC(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCCCOC(C)C,test_scaffolds
COCCNC(=O)CNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1F)NC1CCSc2ccc(F)cc21,test_scaffolds
O=C(CCSc1ccccn1)NC1CCSc2ccc(F)cc21,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NC1CCSc2ccc(F)cc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCCCOC1CCCCC1,test_scaffolds
CC(NC(=O)c1cc(C(N)=O)cn1C)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CN(CCOCC1CC1)C(=O)NC1CCSc2ccc(F)cc21,test_scaffolds
O=C(CCSc1ccccn1)NC1CCSc2c(F)cccc21,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NC1CCSc2c(F)cccc21,test_scaffolds
CCCCCCNC(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CC(c1ccc(F)cc1)N(C)C(=O)c1cc(C(N)=O)cn1C,test_scaffolds
CCCCCC(C)NC(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NC(C)C(C)C,test_scaffolds
CCN(CC)C(=O)CCC(=O)N1CCN(Cc2cc(C)no2)CC1,test_scaffolds
CCC(C)(C)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(NCC(=O)N1CCCC1)NCc1cn(-c2ccccc2)nn1,test_scaffolds
CC(NC(=O)NCC(=O)N1CCCC1)c1cccc(N2CCCC2)c1,test_scaffolds
CCc1nnc(NC(=O)c2c(F)cc(Br)cc2F)s1,test_scaffolds
Cc1ccc(CNC(=O)c2cc(C(N)=O)cn2C)cc1F,test_scaffolds
Cc1ccc(CNC(=O)Cc2ccc(F)cc2F)cc1F,test_scaffolds
Cc1ccc(CNC(=O)Cc2cccc(F)c2F)cc1F,test_scaffolds
Cc1ccc(CNC(=O)C(CC(C)C)N2CCCCC2=O)cc1F,test_scaffolds
Cc1ccc(CNC(=O)Cc2c(F)cccc2F)cc1F,test_scaffolds
O=C(Cc1ccc(F)cc1F)NC1CCc2ccccc21,test_scaffolds
O=C(Cc1cccc(F)c1F)NC1CCc2ccccc21,test_scaffolds
O=C(Cc1c(F)cccc1F)NC1CCc2ccccc21,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NC1CCc2ccccc21,test_scaffolds
CN(C)C(=O)C1CCCN1C(=O)c1cnc(Cc2ccccc2)s1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)Nc1cccc(-n2cnnn2)c1,test_scaffolds
Cc1ccc(CNC(=O)NCC(F)(F)F)c(OCC2CC2)c1,test_scaffolds
CC(NC(=O)Cc1ccc(F)cc1F)c1nc2ccccc2[nH]1,test_scaffolds
CC(NC(=O)Cc1ccc(F)c(F)c1)c1nc2ccccc2[nH]1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)NCc1ccccc1OC(F)(F)F,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Cc2ccc(F)cc2F)CC1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Cc2cccc(F)c2F)CC1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Cc2c(F)cccc2F)CC1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)Nc1ccccc1Cc1ccccc1,test_scaffolds
Cc1cc(CNC(=O)c2cc(C(N)=O)cn2C)ccc1F,test_scaffolds
Cc1cc(CNC(=O)Cc2ccc(F)c(F)c2)ccc1F,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCC(NS(C)(=O)=O)CC1,test_scaffolds
CC(C)CC(C(=O)NCC1(c2ccccc2)CC1)N1CCCCC1=O,test_scaffolds
COc1cc(C)c(C(=O)NCC2(c3ccccc3)CC2)cc1OC,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NC(C)CCCC(C)C,test_scaffolds
COc1cc(C)c(C(=O)Nc2nnc(CC(C)C)s2)cc1OC,test_scaffolds
CCC(NC(=O)c1cc(C(N)=O)cn1C)c1ccc(Cl)cc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCCNC(=O)C(C)C,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1cccc(-c2nnnn2C)c1,test_scaffolds
COc1cc(C)c(C(=O)N2CCCC2c2ccccc2)cc1OC,test_scaffolds
O=C(c1ccc(-c2cscn2)cc1)N1CCc2sccc2C1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCc2sccc2C1,test_scaffolds
CN(CCOCC1CC1)C(=O)NCC#Cc1ccccc1,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1ccc(N2CCOCC2)nc1,test_scaffolds
CC(C)C(=O)Nc1ccc(CNC(=O)Cc2c(F)cccc2F)cc1,test_scaffolds
CC(C)C(=O)Nc1ccc(CNC(=O)Cc2ccc(F)c(F)c2)cc1,test_scaffolds
NC(=O)Nc1ccc(CNC(=O)Cc2ccc(F)cc2F)cc1,test_scaffolds
NC(=O)Nc1ccc(CNC(=O)Cc2cccc(F)c2F)cc1,test_scaffolds
NC(=O)Nc1ccc(CNC(=O)Cc2c(F)cccc2F)cc1,test_scaffolds
NC(=O)Nc1ccc(CNC(=O)Cc2ccc(F)c(F)c2)cc1,test_scaffolds
CC1CN(CCCNC(=O)Cc2cccc(F)c2F)CC(C)O1,test_scaffolds
CCc1ccc(C(NC(=O)c2cc(C(N)=O)cn2C)C(C)C)cc1,test_scaffolds
CC(C)c1ccc(C(NC(=O)c2cc(C(N)=O)cn2C)C(C)C)cc1,test_scaffolds
COc1ccc(C(NC(=O)c2cc(C(N)=O)cn2C)C(C)C)cc1,test_scaffolds
CC(C)C(NC(=O)c1cc(C(N)=O)cn1C)c1ccccc1,test_scaffolds
CC(C)CC(NC(=O)c1cc(C(N)=O)cn1C)c1ccccc1,test_scaffolds
CCC(NC(=O)c1cc(C(N)=O)cn1C)c1ccc(OC)cc1,test_scaffolds
CCC(NC(=O)Cc1ccc(F)cc1F)c1ccc(OC)cc1,test_scaffolds
CCC(NC(=O)Cc1cccc(F)c1F)c1ccc(OC)cc1,test_scaffolds
CCC(NC(=O)Cc1c(F)cccc1F)c1ccc(OC)cc1,test_scaffolds
CCN(CC)C(=O)CCC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
O=C(Cc1ccc(F)cc1F)Nc1cnc2ccccc2c1,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1cnc2ccccc2c1,test_scaffolds
O=C(Nc1cnc2ccccc2c1)c1c[nH]nc1-c1ccccc1F,test_scaffolds
O=C(Cc1cccc(F)c1F)Nc1cnc2ccccc2c1,test_scaffolds
O=C(Cc1c(F)cccc1F)Nc1cnc2ccccc2c1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)Nc1cnc2ccccc2c1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCCCC(C)C,test_scaffolds
COc1cc(C)c(C(=O)N2CCCC2c2ccc(F)cc2)cc1OC,test_scaffolds
Cc1ccc(C(C)NC(=O)NCc2cccc(C(N)=O)c2)cc1F,test_scaffolds
CC(C)C(CNC(=O)Cc1ccc(F)cc1F)N1CCOCC1,test_scaffolds
CC(C)C(CNC(=O)Cc1cccc(F)c1F)N1CCOCC1,test_scaffolds
CC(C)C(CNC(=O)Cc1c(F)cccc1F)N1CCOCC1,test_scaffolds
CC(C)C(CNC(=O)Cc1ccc(F)c(F)c1)N1CCOCC1,test_scaffolds
CC(C)CC(CNC(=O)Cc1ccc(F)cc1F)N1CCOCC1,test_scaffolds
CC(C)CC(CNC(=O)Cc1cccc(F)c1F)N1CCOCC1,test_scaffolds
CC(C)CC(CNC(=O)Cc1c(F)cccc1F)N1CCOCC1,test_scaffolds
CCCCc1nnc(NC(=O)c2cc(OC)c(OC)cc2C)s1,test_scaffolds
Cc1cc(C(C)NC(=O)N(C)CCOCC2CC2)c(C)s1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NC(C)c1cc(C)sc1C,test_scaffolds
Cc1cnc(NC(=O)CCSc2ccccn2)s1,test_scaffolds
Cc1cnc(NC(=O)c2cnc(Cc3ccccc3)s2)s1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)NCC(C)N1CCOCC1,test_scaffolds
CCc1noc(CC)c1CNC(=O)NCC(C)N1CCOCC1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)Cc2ccc(F)cc2F)cc1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)Cc2cccc(F)c2F)cc1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)Cc2ccc(F)c(F)c2)cc1,test_scaffolds
COc1cc(CNC(=O)c2ccc(-c3cscn3)cc2)ccn1,test_scaffolds
COc1cc(CNC(=O)CCC(=O)c2ccc(F)c(F)c2)ccn1,test_scaffolds
CCc1noc(CC)c1CNC(=O)NC(C)Cc1cccs1,test_scaffolds
CC(C)C(C)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cc1nc(CCNC(=O)c2c[nH]nc2-c2ccccc2Cl)cs1,test_scaffolds
CN(Cc1ccncc1)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(Nc1cccc2cn[nH]c12)c1cnc(Cc2ccccc2)s1,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CC(NS(=O)(=O)c1cnn(C)c1)C(=O)Nc1ccccn1,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1ccccn1,test_scaffolds
NC(=O)C(NC(=O)Cc1cccc(F)c1F)c1ccccc1,test_scaffolds
NC(=O)C(NC(=O)Cc1c(F)cccc1F)c1ccccc1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cc(OC)c(OC)cc2C)s1,test_scaffolds
COc1cc(C)c(C(=O)Oc2cccc(C(C)=O)c2)cc1OC,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)NC(C)CN1CCOCC1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)c3ccc(-c4cscn4)cc3)cc12,test_scaffolds
O=C(NC(C1CC1)C1CC1)c1c[nH]nc1-c1ccccc1Cl,test_scaffolds
COc1cc(C)c(C(=O)N2CCC(c3ccccc3)CC2)cc1OC,test_scaffolds
O=C(NCC1CC1)c1ccc(-c2cscn2)cc1,test_scaffolds
CCN(CC(=O)NC(C)(C)C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCN(CC(=O)NC(C)C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
COCCN(Cc1ccccc1)C(=O)Cc1cccc(F)c1F,test_scaffolds
COCCN(Cc1ccccc1)C(=O)Cc1ccc(F)cc1F,test_scaffolds
COCCN(Cc1ccccc1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
COCCN(Cc1ccccc1)C(=O)Cc1c(F)cccc1F,test_scaffolds
COc1cccc(CNC(=O)NC(C)c2ccc(C)c(F)c2)c1OC,test_scaffolds
O=C(NCCOCC(F)(F)F)c1ccc(-c2cscn2)cc1,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1ccc(-n2cncn2)cc1,test_scaffolds
O=C(Nc1ccc(-n2cncn2)cc1)c1c[nH]nc1-c1ccccc1F,test_scaffolds
O=C(CCSc1ccccn1)NC(c1ccccc1)c1ccccn1,test_scaffolds
CCC(C)C(NC(=O)c1ccc(-c2cscn2)cc1)C(=O)OC,test_scaffolds
COC(=O)C(NC(=O)c1ccc(-c2cscn2)cc1)C(C)C,test_scaffolds
COCCN(Cc1ccccc1)C(=O)c1cc(C(N)=O)cn1C,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)NCCNC(=O)C1CC1,test_scaffolds
CCCCN(C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)c1cc(C(N)=O)cn1C,test_scaffolds
O=C(Cc1cccc(F)c1F)Nc1ccc2[nH]ncc2c1,test_scaffolds
O=C(Cc1c(F)cccc1F)Nc1ccc2[nH]ncc2c1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)Nc1ccc2[nH]ncc2c1,test_scaffolds
NC(=O)CCN(Cc1ccccc1)C(=O)Cc1ccc(F)cc1F,test_scaffolds
NC(=O)CCN(Cc1ccccc1)C(=O)Cc1cccc(F)c1F,test_scaffolds
NC(=O)CCN(Cc1ccccc1)C(=O)Cc1c(F)cccc1F,test_scaffolds
NC(=O)CCN(Cc1ccccc1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CCOCCNC(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
O=C(NCCCn1cccn1)NC1CCN(c2c(F)cccc2F)C1,test_scaffolds
O=C(Nc1ccc(-n2ccnc2)cc1)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1F)Nc1ccc(-n2ccnc2)cc1,test_scaffolds
O=C(Cc1cccc(F)c1F)Nc1ccc(-n2ccnc2)cc1,test_scaffolds
O=C(Cc1c(F)cccc1F)Nc1ccc(-n2ccnc2)cc1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)Nc1ccc(-n2ccnc2)cc1,test_scaffolds
CC(C)CC(C(=O)NCCc1cccnc1)N1CCCCC1=O,test_scaffolds
COc1cc(C)c(C(=O)NCCc2cccnc2)cc1OC,test_scaffolds
Cc1ccc(C(C)NC(=O)NCc2cccc(C#N)c2)cc1F,test_scaffolds
O=C(NCC(F)(F)F)c1ccc(-c2cscn2)cc1,test_scaffolds
COC(=O)C(C)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
COC(=O)c1cc(CNC(=O)Cc2ccc(F)cc2F)ccc1OC,test_scaffolds
COC(=O)c1cc(CNC(=O)Cc2c(F)cccc2F)ccc1OC,test_scaffolds
COC(=O)c1cc(CNC(=O)Cc2ccc(F)c(F)c2)ccc1OC,test_scaffolds
Cc1cccc(CNC(=O)NC2CCN(c3c(F)cccc3F)C2)n1,test_scaffolds
CN(CCOCC1CC1)C(=O)NC1CCSc2c(F)cccc21,test_scaffolds
CC1CCCC(NC(=O)N(C)CCOCC2CC2)C1,test_scaffolds
NC(=O)CNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cc1nc2ccc(NC(=O)CCOC(C)CC(C)C)cc2o1,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
CC(c1cc2ccccc2o1)N(C)C(=O)c1cc(C(N)=O)cn1C,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1cc(C)ccn1,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1ncccc1C,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1ccc(Br)cn1,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1cccc(C)n1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCCOc1ccccc1C,test_scaffolds
Cc1cccc(CNC(=O)c2cc(C(N)=O)cn2C)c1,test_scaffolds
Cc1cccc(CNC(=O)Cc2ccc(F)c(F)c2)c1,test_scaffolds
CN(Cc1ccc(F)c(F)c1)C(=O)Cc1c(F)cccc1F,test_scaffolds
CN(Cc1ccc(F)c(F)c1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CC(NC(=O)c1cc(C(N)=O)cn1C)c1ccc(OC(F)F)cc1,test_scaffolds
O=C(CCSc1ccccn1)NCC1CCCc2ccccc21,test_scaffolds
Cn1cc(CNC(=O)NC(c2ccccc2F)C2CCCC2)cn1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCN(C(=O)C2CCCC2)CC1,test_scaffolds
CS(=O)(=O)NCCCNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
COC(=O)c1n[nH]c2ccc(NC(=O)Cc3ccc(F)cc3F)cc12,test_scaffolds
COC(=O)c1n[nH]c2ccc(NC(=O)Cc3cccc(F)c3F)cc12,test_scaffolds
COC(=O)c1n[nH]c2ccc(NC(=O)Cc3ccc(F)c(F)c3)cc12,test_scaffolds
Cc1nc2sccc2c(=O)n1NC(=O)Cc1cccc(F)c1F,test_scaffolds
Cc1nc2sccc2c(=O)n1NC(=O)Cc1ccc(F)c(F)c1,test_scaffolds
Cc1nc2sccc2c(=O)n1NC(=O)Cc1c(F)cccc1F,test_scaffolds
CN(CCOCC1CC1)C(=O)NCC(=O)N1CCCc2ccccc21,test_scaffolds
CC(c1ccc(Cl)cc1)N(C)C(=O)c1cc(C(N)=O)cn1C,test_scaffolds
CNC(=O)c1ccc(CNC(=O)Cc2ccc(F)cc2F)cc1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)Cc2cccc(F)c2F)cc1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)Cc2c(F)cccc2F)cc1,test_scaffolds
Cc1ccc(NC(=O)C(C)NS(=O)(=O)c2cnn(C)c2)nc1,test_scaffolds
CC(C)N(C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1F)NCc1cccc(F)c1,test_scaffolds
O=C(Cc1cccc(F)c1F)NCc1cccc(F)c1,test_scaffolds
CC(C)CC(C(=O)NCc1cccc(F)c1)N1CCCCC1=O,test_scaffolds
O=C(Cc1c(F)cccc1F)NCc1cccc(F)c1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCc1cccc(F)c1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(F)cc2F)c(OC)c1,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(F)c2F)c(OC)c1,test_scaffolds
COc1ccc(CNC(=O)Cc2c(F)cccc2F)c(OC)c1,test_scaffolds
COc1cccc(CNC(=O)Cc2ccc(F)cc2F)c1OC,test_scaffolds
COc1cccc(CNC(=O)Cc2cccc(F)c2F)c1OC,test_scaffolds
COc1cccc(CNC(=O)Cc2c(F)cccc2F)c1OC,test_scaffolds
COc1cccc(CNC(=O)Cc2ccc(F)c(F)c2)c1OC,test_scaffolds
CC1CCCC(NC(=O)CCC(=O)c2ccc(F)c(F)c2)C1,test_scaffolds
N#Cc1cccc(CNC(=O)Cc2ccc(F)cc2F)c1,test_scaffolds
CC(C)CC(C(=O)NCc1cccc(C#N)c1)N1CCCCC1=O,test_scaffolds
N#Cc1cccc(CNC(=O)Cc2c(F)cccc2F)c1,test_scaffolds
N#Cc1cccc(CNC(=O)Cc2ccc(F)c(F)c2)c1,test_scaffolds
CC(C)CC(C(=O)NC(C)c1ccc(C#N)cc1)N1CCCCC1=O,test_scaffolds
CC(NC(=O)Cc1c(F)cccc1F)c1ccc(C#N)cc1,test_scaffolds
CC(NC(=O)Cc1ccc(F)c(F)c1)c1ccc(C#N)cc1,test_scaffolds
CC(=O)c1csc(NC(=O)CCSc2ccccn2)n1,test_scaffolds
CC(=O)c1csc(NC(=O)c2cnc(Cc3ccccc3)s2)n1,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccc(F)cc2F)c(OC)c1,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2cccc(F)c2F)c(OC)c1,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2c(F)cccc2F)c(OC)c1,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccc(F)c(F)c2)c(OC)c1,test_scaffolds
COc1ccccc1C(C)N(C)C(=O)c1cc(C(N)=O)cn1C,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)Cc1ccc(F)cc1F,test_scaffolds
CC(C)CC(C(=O)N(C)Cc1ccc(C#N)cc1)N1CCCCC1=O,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)Cc1c(F)cccc1F,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1nc(-c2cccc(F)c2)cs1,test_scaffolds
COc1cc(C)c(C(=O)Nc2nnc(C(C)C)s2)cc1OC,test_scaffolds
COc1ccc(OC)c(CN(C)C(=O)Cc2cccc(F)c2F)c1,test_scaffolds
COc1ccc(OC)c(CN(C)C(=O)Cc2ccc(F)c(F)c2)c1,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccc(F)cc2F)cc1OC,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2cccc(F)c2F)cc1OC,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2c(F)cccc2F)cc1OC,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccc(F)c(F)c2)cc1OC,test_scaffolds
CCCN(Cc1ccc(C#N)cc1)C(=O)c1cc(C(N)=O)cn1C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCc1cccc2ccccc12,test_scaffolds
COCCN(Cc1ccc(C#N)cc1)C(=O)Cc1ccc(F)cc1F,test_scaffolds
COCCN(Cc1ccc(C#N)cc1)C(=O)Cc1cccc(F)c1F,test_scaffolds
COCCN(Cc1ccc(C#N)cc1)C(=O)Cc1c(F)cccc1F,test_scaffolds
COCCN(Cc1ccc(C#N)cc1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
COc1cc(C)c(C(=O)Nc2nncs2)cc1OC,test_scaffolds
CCc1noc(CC)c1CNC(=O)NCCN1CCCS1(=O)=O,test_scaffolds
COCc1ccccc1CNC(=O)c1cc(C(N)=O)cn1C,test_scaffolds
COCc1ccccc1CNC(=O)Cc1ccc(F)cc1F,test_scaffolds
COCc1ccccc1CNC(=O)Cc1cccc(F)c1F,test_scaffolds
COCc1ccccc1CNC(=O)Cc1c(F)cccc1F,test_scaffolds
COCc1ccccc1CNC(=O)Cc1ccc(F)c(F)c1,test_scaffolds
NC(=O)c1cccc(CNC(=O)Cc2ccc(F)cc2F)c1,test_scaffolds
CC(C)CC(C(=O)NCc1cccc(C(N)=O)c1)N1CCCCC1=O,test_scaffolds
NC(=O)c1cccc(CNC(=O)Cc2c(F)cccc2F)c1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(F)cc2F)cc1F,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(F)c2F)cc1F,test_scaffolds
COc1ccc(CNC(=O)Cc2c(F)cccc2F)cc1F,test_scaffolds
CNC(=O)c1cccc(CNC(=O)Cc2ccc(F)cc2F)c1,test_scaffolds
CNC(=O)c1cccc(CNC(=O)Cc2cccc(F)c2F)c1,test_scaffolds
CNC(=O)c1cccc(CNC(=O)Cc2c(F)cccc2F)c1,test_scaffolds
CN(CCOCC1CC1)C(=O)NC1CCCOc2ccccc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NC(C)C(=O)NC(C)CC,test_scaffolds
COc1cc(C)c(C(=O)NCc2ccnn2C)cc1OC,test_scaffolds
Cn1nccc1CNC(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NC(C)CCOC,test_scaffolds
COCCN(CC(C)C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCCC(O)C1,test_scaffolds
Cc1noc(CCNC(=O)NCCc2ccc(F)cc2C)n1,test_scaffolds
Cc1noc(CCNC(=O)NC(C)c2cccc(N3CCCC3)c2)n1,test_scaffolds
O=C(c1ccc(-c2nc(C3CC3)n[nH]2)cc1)N1CCN(CCO)CC1,test_scaffolds
O=C(C1CCCCN1C(=O)c1cccnc1)N1CCN(CCO)CC1,test_scaffolds
CCOc1cc(C(=O)N2CCN(CCO)CC2)ccn1,test_scaffolds
CC(C)(C)c1ccc(CCCC(=O)N2CCN(CCO)CC2)cc1,test_scaffolds
CCc1nc(CCNC(=O)NCCc2ccc(F)cc2C)cs1,test_scaffolds
Cc1csc(CCCNC(=O)NCCc2ccc(F)cc2C)n1,test_scaffolds
Cc1csc(C(C)NC(=O)NC(C)c2ccc(C)c(F)c2)n1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCCCC1C(=O)OC,test_scaffolds
O=C(Cc1cccc(F)c1F)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
O=C(Cc1c(F)cccc1F)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
CCc1noc(CC)c1CC(=O)NCc1nncn1C,test_scaffolds
CC(NC(=O)c1cc(C(N)=O)cn1C)c1ccc(C(F)(F)F)cc1,test_scaffolds
C=C(C)CN(CC)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCOCc1ccc(CNC(=O)Cc2ccc(F)cc2F)cc1,test_scaffolds
CCOCc1ccc(CNC(=O)Cc2c(F)cccc2F)cc1,test_scaffolds
CCOCc1ccc(CNC(=O)Cc2ccc(F)c(F)c2)cc1,test_scaffolds
CCOCc1ccccc1CNC(=O)Cc1ccc(F)cc1F,test_scaffolds
CCOCc1ccccc1CNC(=O)Cc1cccc(F)c1F,test_scaffolds
CCOCc1ccccc1CNC(=O)Cc1c(F)cccc1F,test_scaffolds
CCOCc1ccccc1CNC(=O)Cc1ccc(F)c(F)c1,test_scaffolds
COC(=O)c1ccc(CN(C)C(=O)Cc2ccc(F)cc2F)cc1,test_scaffolds
COC(=O)c1ccc(CN(C)C(=O)Cc2cccc(F)c2F)cc1,test_scaffolds
COC(=O)c1ccc(CN(C)C(=O)Cc2c(F)cccc2F)cc1,test_scaffolds
COC(=O)C1(NC(=O)Cc2ccc(F)c(F)c2)CCCC1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCCCCC(C)(C)C,test_scaffolds
O=C(Cc1ccc(F)cc1F)NCc1ccnc(-n2cccn2)c1,test_scaffolds
O=C(Cc1cccc(F)c1F)NCc1ccnc(-n2cccn2)c1,test_scaffolds
O=C(Cc1c(F)cccc1F)NCc1ccnc(-n2cccn2)c1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCc1ccnc(-n2cccn2)c1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1C(C)CCCC1C,test_scaffolds
CC1COCCN1C(=O)c1cnc(Cc2ccccc2)s1,test_scaffolds
CC(CNC(=O)Cc1ccc(F)cc1F)N1CCOCC1,test_scaffolds
CC(CNC(=O)Cc1cccc(F)c1F)N1CCOCC1,test_scaffolds
CC(CNC(=O)Cc1c(F)cccc1F)N1CCOCC1,test_scaffolds
CC(CNC(=O)Cc1ccc(F)c(F)c1)N1CCOCC1,test_scaffolds
Cc1ccc(NC(=O)Cc2cccc(F)c2F)cc1-n1cnnn1,test_scaffolds
Cc1ccc(NC(=O)Cc2c(F)cccc2F)cc1-n1cnnn1,test_scaffolds
Cc1ccc(NC(=O)Cc2ccc(F)c(F)c2)cc1-n1cnnn1,test_scaffolds
CC1CCCC1NC(=O)NC1CCN(c2c(F)cccc2F)C1,test_scaffolds
CCc1noc(CC)c1CNC(=O)NCc1csc(C(C)C)n1,test_scaffolds
COCc1ccc(CNC(=O)c2cc(C(N)=O)cn2C)cc1,test_scaffolds
COCc1ccc(CNC(=O)Cc2ccc(F)cc2F)cc1,test_scaffolds
COCc1ccc(CNC(=O)Cc2cccc(F)c2F)cc1,test_scaffolds
COCc1ccc(CNC(=O)Cc2c(F)cccc2F)cc1,test_scaffolds
COCc1ccc(CNC(=O)Cc2ccc(F)c(F)c2)cc1,test_scaffolds
COc1cc(C)c(C(=O)NC(C)Cc2cccs2)cc1OC,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)c1cnc(Cc2ccccc2)s1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)c1c[nH]nc1-c1cccc(Cl)c1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)c1c[nH]nc1-c1ccccc1F,test_scaffolds
CC(C)CC(C(=O)N(C)Cc1cnn(C)c1)N1CCCCC1=O,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)c1c[nH]nc1-c1ccccc1Cl,test_scaffolds
Cn1cc(NC(=O)c2ccc(-c3cscn3)cc2)cn1,test_scaffolds
CC(NS(=O)(=O)c1cnn(C)c1)C(=O)Nc1cnn(C)c1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCOc2ccccc21,test_scaffolds
COC(=O)C(C)(C)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCc1nc(CNC(=O)NCc2c(CC)noc2CC)cs1,test_scaffolds
CCOc1ccc(C(C)NC(=O)Cc2cccc(F)c2F)cc1OC,test_scaffolds
CCOc1ccc(C(C)NC(=O)Cc2ccc(F)c(F)c2)cc1OC,test_scaffolds
CN(CC(=O)Nc1ccccc1)C(=O)CCSc1ccccn1,test_scaffolds
CCc1noc(CC)c1CNC(=O)NCC1(C)CCCC1,test_scaffolds
O=C(c1ccc(-c2cscn2)cc1)N1CCCC1c1ccc[nH]1,test_scaffolds
O=C(Nc1ccccc1-n1cccn1)c1ccc(-c2cscn2)cc1,test_scaffolds
COc1cc(C)c(C(=O)Nc2ccccc2-n2cccn2)cc1OC,test_scaffolds
CCc1nc(C(C)NC(=O)NCc2c(CC)noc2CC)cs1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)NCCOc1cccc(F)c1,test_scaffolds
CCc1noc(CC)c1CC(=O)NCC1CCN(c2ccccc2)C1,test_scaffolds
O=C(Nc1cn[nH]c1)c1ccc(-c2cscn2)cc1,test_scaffolds
COc1cc(C)c(C(=O)N(C2CCCC2)C2CC2)cc1OC,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCCC(NS(C)(=O)=O)C1,test_scaffolds
CCCC(C)(NC(=O)c1ccc(-c2cscn2)cc1)C(=O)OC,test_scaffolds
Cc1ccc(C(C)NC(=O)NCc2cccc(OCC#N)c2)cc1F,test_scaffolds
CCOc1ccc(CNC(=O)Cc2ccc(F)cc2F)cc1OC,test_scaffolds
CCOc1ccc(CNC(=O)Cc2c(F)cccc2F)cc1OC,test_scaffolds
CCOc1ccc(CNC(=O)Cc2ccc(F)c(F)c2)cc1OC,test_scaffolds
Cc1nnnn1-c1cccc(NC(=O)Cc2ccc(F)cc2F)c1,test_scaffolds
Cc1nnnn1-c1cccc(NC(=O)Cc2c(F)cccc2F)c1,test_scaffolds
Cc1nnnn1-c1cccc(NC(=O)Cc2ccc(F)c(F)c2)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2c[nH]nc2-c2ccccc2F)o1,test_scaffolds
CCCCN(CC(N)=O)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CC=CCCNC(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CC(NC(=O)Cc1cccc(F)c1F)c1ccc(NC(N)=O)cc1,test_scaffolds
CC(NC(=O)Cc1c(F)cccc1F)c1ccc(NC(N)=O)cc1,test_scaffolds
CC(NC(=O)Cc1ccc(F)c(F)c1)c1ccc(NC(N)=O)cc1,test_scaffolds
NC(=O)CCCNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)Cc2ccc(F)cc2F)c1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)Cc2cccc(F)c2F)c1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)Cc2c(F)cccc2F)c1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCCOC1CCCCCC1,test_scaffolds
COc1cc(C)c(C(C)NC(=O)Cc2ccc(F)c(F)c2)cc1OC,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)NCc1ccc(F)cc1C(F)(F)F,test_scaffolds
CCN(C(=O)Cc1cccc(F)c1F)C1CCCC1,test_scaffolds
CCN(C(=O)Cc1ccc(F)c(F)c1)C1CCCC1,test_scaffolds
CCN(C(=O)Cc1c(F)cccc1F)C1CCCC1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NC(C)CCC(C)(C)C,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)NC(C)C(C)N1CCOCC1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)NCC(C)N1CCOCC1C,test_scaffolds
CCc1noc(CC)c1CNC(=O)NCC(C)N1CCOCC1C,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)Cc2ccc(F)cc2F)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)Cc2cccc(F)c2F)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)Cc2c(F)cccc2F)cc1,test_scaffolds
CCc1noc(CC)c1CNC(=O)NCC(C)c1cccs1,test_scaffolds
CCc1noc(CC)c1CNC(=O)NC1CCN(C(C)C)C1=O,test_scaffolds
CN1CCC(NC(=O)NC(c2ccccc2F)C2CCCC2)C1=O,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCCCC(C)(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCCCCC(C)C,test_scaffolds
CC(C)Oc1cccc(C(C)NC(=O)c2cc(C(N)=O)cn2C)c1,test_scaffolds
CC1(C)C(NC(=O)NCc2cn(-c3ccccc3)nn2)C2CCOC21,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)Cc2ccc(F)cc2F)c1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)Cc2c(F)cccc2F)c1,test_scaffolds
CCNC(=O)c1cccc(CNC(=O)Cc2ccc(F)c(F)c2)c1,test_scaffolds
CCc1noc(CC)c1CC(=O)NCc1nncn1CC,test_scaffolds
CC(NC(=O)NCc1cn(-c2ccccc2)nn1)C1CCCCC1,test_scaffolds
COCc1cccc(CNC(=O)c2cc(C(N)=O)cn2C)c1,test_scaffolds
COCc1cccc(CNC(=O)Cc2cccc(F)c2F)c1,test_scaffolds
COCc1cccc(CNC(=O)Cc2c(F)cccc2F)c1,test_scaffolds
COCc1cccc(CNC(=O)Cc2ccc(F)c(F)c2)c1,test_scaffolds
Cc1nc(CNC(=O)NC(c2ccccc2)c2cccc(F)c2)no1,test_scaffolds
Cc1nc(CNC(=O)NCc2cn(-c3ccccc3)nn2)no1,test_scaffolds
COc1ccc(-n2cc(CNC(=O)NCc3noc(C)n3)nn2)cc1,test_scaffolds
Cc1nc(CNC(=O)NC(C)c2cccc(N3CCCC3)c2)no1,test_scaffolds
CCCC(=O)Nc1ccc(CNC(=O)Cc2ccc(F)cc2F)cc1,test_scaffolds
CCCC(=O)Nc1ccc(CNC(=O)Cc2cccc(F)c2F)cc1,test_scaffolds
CCCC(=O)Nc1ccc(CNC(=O)Cc2ccc(F)c(F)c2)cc1,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1cc(-c2nnco2)ccc1C,test_scaffolds
CC(C)CC(C)OCCC(=O)Nc1ccc2ncccc2c1,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1ccc2ncccc2c1,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1ccc2ncccc2c1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NC(C)CC(C)(C)OC,test_scaffolds
CCOc1cccc(CNC(=O)Cc2ccc(F)cc2F)c1,test_scaffolds
CCOc1cccc(CNC(=O)Cc2cccc(F)c2F)c1,test_scaffolds
CCOc1cccc(CNC(=O)Cc2c(F)cccc2F)c1,test_scaffolds
CCOc1cccc(CNC(=O)Cc2ccc(F)c(F)c2)c1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NC(C)CCc1cccn1C,test_scaffolds
Cc1cnc(CNC(=O)NC(C)c2ccc(C)c(F)c2)s1,test_scaffolds
COC1CCCCC1NC(=O)N(C)CCOCC1CC1,test_scaffolds
CCCC(=O)Nc1cccc(CNC(=O)Cc2ccc(F)cc2F)c1,test_scaffolds
CCCC(=O)Nc1cccc(CNC(=O)Cc2cccc(F)c2F)c1,test_scaffolds
CCCC(=O)Nc1cccc(CNC(=O)Cc2ccc(F)c(F)c2)c1,test_scaffolds
COc1cc(C)c(C(=O)NCc2ccc3c(c2)CCC3)cc1OC,test_scaffolds
CCc1noc(CC)c1CC(=O)NCc1ccc(-n2cncn2)cc1,test_scaffolds
O=C(CCSc1ccccn1)NCc1ccc(-n2cncn2)cc1,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)Cc2ccc(F)cc2F)cc1,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)Cc2cccc(F)c2F)cc1,test_scaffolds
COC(=O)Nc1ccc(CNC(=O)Cc2ccc(F)c(F)c2)cc1,test_scaffolds
Cc1cccnc1NC(=O)C(C)NS(=O)(=O)c1cnn(C)c1,test_scaffolds
Cc1cccc(NC(=O)C(C)NS(=O)(=O)c2cnn(C)c2)n1,test_scaffolds
CCCNC(=O)c1cccc(CNC(=O)Cc2ccc(F)cc2F)c1,test_scaffolds
CCCNC(=O)c1cccc(CNC(=O)Cc2ccc(F)c(F)c2)c1,test_scaffolds
CCCC1CC1NC(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCc1noc(CC)c1CNC(=O)NCc1ncc(C(C)(C)C)o1,test_scaffolds
CCc1noc(CC)c1CNC(=O)NCc1csc(N(C)C)n1,test_scaffolds
CN(C)C(=O)CCNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCN(CC(C)C#N)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCC(CC(N)=O)CC1,test_scaffolds
CC(C)(CNC(=O)c1ccc(-c2cscn2)cc1)C(N)=O,test_scaffolds
NC(=O)CN(C(=O)CCSc1ccccn1)C1CCCC1,test_scaffolds
O=C(NC1CCC2(CC1)OCCO2)c1c[nH]nc1-c1ccccc1F,test_scaffolds
CCOCCNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cc1cnc(C(C)NC(=O)NC(C)c2ccc(C)c(F)c2)s1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCC(C)(C)CC(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCC1(CC)CCC1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NC(C)C(C)(C)C,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CC(C(N)=O)CCC1C,test_scaffolds
O=C(CCSc1ccccn1)N1CCOC2CCCCC21,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)N1CCOC2CCCCC21,test_scaffolds
Cc1ccc(CNC(=O)NCc2nc(C)no2)c(OCC2CC2)c1,test_scaffolds
O=C(Nc1nc(C2CC2)cs1)c1cnc(Cc2ccccc2)s1,test_scaffolds
COCCn1cc(NC(=O)c2ccc(-c3cscn3)cc2)cn1,test_scaffolds
CCC(C)N(C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCc1noc(CC)c1CNC(=O)NC1CCN(CC(F)(F)F)C1,test_scaffolds
Cc1cc(NC(=O)C(CC(C)C)N2CCCCC2=O)n(C)n1,test_scaffolds
CC(NS(=O)(=O)c1cnn(C)c1)C(=O)Nc1ccc(F)cn1,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1ccc(F)cn1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)Nc1cc(-n2cnnn2)ccc1F,test_scaffolds
CCn1cc(NC(=O)c2cnc(Cc3ccccc3)s2)ccc1=O,test_scaffolds
CCn1cc(NC(=O)CCSc2ccccn2)ccc1=O,test_scaffolds
Cc1ccc(C(C)NC(=O)NCCCc2c(C)noc2C)cc1F,test_scaffolds
O=C(N=c1[nH]nc2ccccn12)c1ccc(-c2cscn2)cc1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)NC(c1ccccc1)C(C)(C)C,test_scaffolds
O=C(CCC(=O)c1ccc(F)c(F)c1)N=c1[nH]nc2ccccn12,test_scaffolds
CC(=O)NCC(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
CN(CC1CC1)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CN(CC1CC1)C(=O)c1cnc(Cc2ccccc2)s1,test_scaffolds
CN(C(=O)c1cnc(Cc2ccccc2)s1)c1nccs1,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1ccc(-n2cncn2)c(F)c1,test_scaffolds
CN(Cc1ccccn1)C(=O)CCC(=O)c1csc2ccccc12,test_scaffolds
CCc1noc(CC)c1CC(=O)NCC(=O)Nc1ccccc1,test_scaffolds
O=C(CCSc1ccccn1)NCC(=O)Nc1ccccc1,test_scaffolds
CCOc1ccccc1CN(C)C(=O)Cc1c(F)cccc1F,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1nc(-c2ccccc2C)cs1,test_scaffolds
Cc1cccc(CNC(=O)C(CC(C)C)N2CCCCC2=O)n1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)NCC(C)(O)c1ccccc1,test_scaffolds
C#Cc1cccc(NC(=O)CNC(=O)Cc2c(CC)noc2CC)c1,test_scaffolds
C#Cc1cccc(NC(=O)CNC(=O)CCSc2ccccn2)c1,test_scaffolds
COc1ccc(C(O)CNC(=O)NCCc2ccc(F)cc2C)cc1,test_scaffolds
CCc1nc(NC(=O)CCSc2ccccn2)sc1C,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)NC1CC(=O)N(C(C)(C)C)C1,test_scaffolds
COCCN(CC(=O)N(C)C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)NCCc1cccc(O)c1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)NCC(O)c1ccccc1C,test_scaffolds
C#CCN(CC(F)(F)F)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)Nc1ccc(Oc2ncccn2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1F)Nc1ccc(Oc2ncccn2)cc1,test_scaffolds
O=C(Cc1cccc(F)c1F)Nc1ccc(Oc2ncccn2)cc1,test_scaffolds
O=C(Cc1c(F)cccc1F)Nc1ccc(Oc2ncccn2)cc1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)Nc1ccc(Oc2ncccn2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1F)Nc1ccc(-n2ccnc2)c(F)c1,test_scaffolds
O=C(Cc1cccc(F)c1F)Nc1ccc(-n2ccnc2)c(F)c1,test_scaffolds
O=C(Cc1c(F)cccc1F)Nc1ccc(-n2ccnc2)c(F)c1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)Nc1ccc(-n2ccnc2)c(F)c1,test_scaffolds
NC(=O)C1(NC(=O)CCC(=O)c2ccc(F)c(F)c2)CCCCC1,test_scaffolds
CCC(=O)N1CCCN(C(=O)Cc2c(CC)noc2CC)CC1,test_scaffolds
CCN(CCC(=O)OC)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(CCSc1ccccn1)Nc1nc(-c2ccco2)cs1,test_scaffolds
CC(NC(=O)CCSc1ccccn1)C(=O)N1CCCCC1,test_scaffolds
O=C(Cc1ccc(F)cc1F)Nc1cc(-n2cnnn2)ccc1Cl,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)Nc1cc(-n2cnnn2)ccc1Cl,test_scaffolds
O=C(Cc1c(F)cccc1F)Nc1cc(-n2cnnn2)ccc1Cl,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)N1CCCC1C(=O)NCc1ccco1,test_scaffolds
CCCN(CC(=O)N(C)C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1F)NCc1cccc(Cn2cccn2)c1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCc1cccc(Cn2cccn2)c1,test_scaffolds
O=C(Cc1ccc(F)cc1F)Nc1ccc(-c2csnn2)cc1,test_scaffolds
O=C(Cc1c(F)cccc1F)Nc1ccc(-c2csnn2)cc1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)Nc1ccc(-c2csnn2)cc1,test_scaffolds
O=C(c1cnc(Cc2ccccc2)s1)N1CC2CCC1C2,test_scaffolds
COc1cc(C)c(C(=O)Nc2nnc(C(C)(C)C)s2)cc1OC,test_scaffolds
CC1CCCC(CNC(=O)NCc2cn(-c3ccccc3)nn2)C1,test_scaffolds
CC1CCC(CN(C)C(=O)NCc2cn(-c3ccccc3)nn2)CC1,test_scaffolds
CCc1noc(CC)c1CC(=O)N(Cc1ccncc1)C1CC1,test_scaffolds
N#CCCN(CCC#N)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCOc1ccccc1CNC(=O)Cc1ccc(F)cc1F,test_scaffolds
CCOc1ccccc1CNC(=O)Cc1cccc(F)c1F,test_scaffolds
CCOc1ccccc1CNC(=O)Cc1ccc(F)c(F)c1,test_scaffolds
Cc1csc(N(C)C(=O)CCSc2ccccn2)n1,test_scaffolds
Cc1csc(N(C)C(=O)c2cnc(Cc3ccccc3)s2)n1,test_scaffolds
CCc1noc(CC)c1CC(=O)NCC(=O)Nc1ccc(Cl)cc1,test_scaffolds
O=C(CCSc1ccccn1)NCC(=O)Nc1ccc(Cl)cc1,test_scaffolds
CCOC(=O)C(C)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCc1noc(CC)c1CNC(=O)NC1CCCc2ccccc21,test_scaffolds
CCc1noc(CC)c1CNC(=O)N1CCN(Cc2ccon2)CC1,test_scaffolds
Cn1cc(CNC(=O)c2c[nH]nc2-c2cccc(Cl)c2)cn1,test_scaffolds
CN(C(=O)CCC(=O)N(CCC#N)c1ccccc1)c1ccccn1,test_scaffolds
CCc1noc(CC)c1CC(=O)N(C)c1ccccn1,test_scaffolds
CCc1noc(CC)c1CNC(=O)N(C)Cc1csc(C)n1,test_scaffolds
COc1ccc(NC(=O)CCSc2ccccn2)c2cccnc12,test_scaffolds
O=C(Cc1ccc(F)cc1F)NC1CCc2cc(F)ccc21,test_scaffolds
O=C(Cc1cccc(F)c1F)NC1CCc2cc(F)ccc21,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NC1CCc2cc(F)ccc21,test_scaffolds
CN(C(=O)c1ccc(-c2cscn2)cc1)C1(C#N)CCC1,test_scaffolds
CCC1CCC(N(C(=O)c2cc(C(N)=O)cn2C)C2CC2)CC1,test_scaffolds
CN(CCC#N)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
COC(=O)N1CCC(NC(=O)c2ccc(-c3cscn3)cc2)CC1,test_scaffolds
CC(NC(=O)c1ccc(-c2cscn2)cc1)C(=O)NC(C)(C)C,test_scaffolds
O=C(Cc1cccc(F)c1F)N(Cc1cccnc1)CC1CCCO1,test_scaffolds
O=C(Cc1ccc(F)cc1F)N(Cc1cccnc1)CC1CCCO1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)N(Cc1cccnc1)CC1CCCO1,test_scaffolds
CCOC1CCCN(C(=O)Cc2c(CC)noc2CC)C1,test_scaffolds
COc1cc(C)c(C(=O)Nc2nnc(C(F)F)s2)cc1OC,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCCS(=O)(=O)c1ccccc1,test_scaffolds
O=C(CCSc1ccccn1)N(C1CC1)C1CCc2ccccc21,test_scaffolds
CC(C)CC(C(=O)Nc1cccc2c1OCCO2)N1CCCCC1=O,test_scaffolds
COCCn1nc(C)c(CNC(=O)Cc2ccc(F)cc2F)c1C,test_scaffolds
COCCn1nc(C)c(CNC(=O)Cc2c(F)cccc2F)c1C,test_scaffolds
COCCn1nc(C)c(CNC(=O)Cc2ccc(F)c(F)c2)c1C,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCC(N(C)C(C)=O)CC1,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1nc(-c2ccccc2F)cs1,test_scaffolds
O=C(Nc1cnn(-c2ccccc2)c1)c1c[nH]nc1-c1ccccc1F,test_scaffolds
O=C(CCSc1ccccn1)Nc1sccc1C(=O)NC1CC1,test_scaffolds
Cc1cc(NC(=O)c2ccc(-c3cscn3)cc2)nc(C(C)C)n1,test_scaffolds
COc1cc(C)c(C(=O)Nc2cc(C)nc(C(C)C)n2)cc1OC,test_scaffolds
CN(CCCc1nc2ccccc2[nH]1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CN(CCc1ccccn1)C(=O)c1cnc(Cc2ccccc2)s1,test_scaffolds
CCOC(=O)CN(C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cc1cc(C(C)NC(=O)CCSc2ccccn2)c(C)o1,test_scaffolds
COc1cc(C)c(C(=O)NC(C)c2cc(C)oc2C)cc1OC,test_scaffolds
CC(C)(C)OC(=O)NCCNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1F)Nc1cccnc1-n1cncn1,test_scaffolds
O=C(Cc1cccc(F)c1F)Nc1cccnc1-n1cncn1,test_scaffolds
O=C(CCSc1ccccn1)Nc1cccnc1-n1cncn1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)Nc1cccnc1-n1cncn1,test_scaffolds
CCCCc1nc2ccc(NC(=O)c3cc(C(N)=O)cn3C)cc2[nH]1,test_scaffolds
CCN(Cc1cnn(C)c1)C(=O)c1c[nH]nc1-c1cccc(Cl)c1,test_scaffolds
CCN(Cc1cnn(C)c1)C(=O)c1c[nH]nc1-c1ccccc1F,test_scaffolds
C#CCN(Cc1ccc(F)cc1)C(=O)c1cc(C(N)=O)cn1C,test_scaffolds
C#CCN(Cc1ccc(F)cc1)C(=O)Cc1ccc(F)cc1F,test_scaffolds
C#CCN(Cc1ccc(F)cc1)C(=O)Cc1c(F)cccc1F,test_scaffolds
C#CCN(Cc1ccc(F)cc1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CCC(C)NC(=O)C(C)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
C=CCN(Cc1cccc(C#N)c1)C(=O)Cc1ccc(F)cc1F,test_scaffolds
C=CCN(Cc1cccc(C#N)c1)C(=O)Cc1cccc(F)c1F,test_scaffolds
C=CCN(Cc1cccc(C#N)c1)C(=O)Cc1c(F)cccc1F,test_scaffolds
C=CCN(Cc1cccc(C#N)c1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1ccc(N(C)C)cn1,test_scaffolds
CC1CCCN(C(=O)c2c[nH]nc2-c2ccccc2F)CC1,test_scaffolds
COCCN(CC(F)(F)F)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCCN(C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CSc1sc(NC(=O)CCSc2ccccn2)nc1C,test_scaffolds
CCc1noc(CC)c1CC(=O)NCC(=O)Nc1ccc(F)cc1,test_scaffolds
O=C(CCSc1ccccn1)NCC(=O)Nc1cccc(F)c1,test_scaffolds
O=C(Cc1cccc(F)c1F)NCc1cccc(OC(F)F)c1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCc1cccc(OC(F)F)c1,test_scaffolds
O=C(Cc1c(F)cccc1F)NCc1cccc(OC(F)F)c1,test_scaffolds
O=C(CCSc1ccccn1)N1CCC(OC2CCCCC2)CC1,test_scaffolds
O=C(Cc1cccc(F)c1F)Nc1ccc(-n2ccnc2)c(Cl)c1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)Nc1ccc(-n2ccnc2)c(Cl)c1,test_scaffolds
O=C(Cc1c(F)cccc1F)Nc1ccc(-n2ccnc2)c(Cl)c1,test_scaffolds
CCCN(CC(F)F)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCC(=O)NC1CCCN(C(=O)Cc2c(CC)noc2CC)C1,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1cccc(-n2c(C)c[nH]c2=O)c1,test_scaffolds
COC(=O)C(NC(=O)Cc1ccc(F)cc1F)c1ccccc1,test_scaffolds
COC(=O)C(NC(=O)Cc1c(F)cccc1F)c1ccccc1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(F)cc2F)cc1NC(C)=O,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(F)c(F)c2)cc1NC(C)=O,test_scaffolds
CCOc1ccc2c(c1)CN(C(=O)CCSc1ccccn1)CC2,test_scaffolds
CC(=O)N1CCCc2cc(NC(=O)Cc3cccc(F)c3F)ccc21,test_scaffolds
CC(=O)N1CCCc2cc(NC(=O)Cc3ccc(F)c(F)c3)ccc21,test_scaffolds
CC(=O)N1CCCc2cc(NC(=O)Cc3c(F)cccc3F)ccc21,test_scaffolds
O=C(CNC(=O)c1c[nH]nc1-c1ccccc1F)NC1CCCCC1,test_scaffolds
O=C(CCC(=O)c1ccc(F)c(F)c1)NCc1cc2ccccc2[nH]1,test_scaffolds
O=C(CCSc1ccccn1)NC1CCCOc2ccccc21,test_scaffolds
CCNC(=O)C1CCCN(C(=O)Cc2c(CC)noc2CC)C1,test_scaffolds
O=C(Cc1c(F)cccc1F)NC1CCN(CC(F)(F)F)C1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NC1CCN(CC(F)(F)F)C1,test_scaffolds
O=C(Cc1ccc(F)cc1F)NCCN1CCCS1(=O)=O,test_scaffolds
O=C(Cc1cccc(F)c1F)NCCN1CCCS1(=O)=O,test_scaffolds
O=C(Cc1c(F)cccc1F)NCCN1CCCS1(=O)=O,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCCN1CCCS1(=O)=O,test_scaffolds
N#Cc1ccccc1N1CCN(C(=O)Cc2cccc(F)c2F)CC1,test_scaffolds
N#Cc1ccccc1N1CCN(C(=O)Cc2ccc(F)cc2F)CC1,test_scaffolds
N#Cc1ccccc1N1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1,test_scaffolds
N#Cc1ccccc1N1CCN(C(=O)Cc2c(F)cccc2F)CC1,test_scaffolds
COCCC(C)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCCCC1CC(N)=O,test_scaffolds
CCCNC(=O)C1CCCN(C(=O)Cc2c(CC)noc2CC)C1,test_scaffolds
NC(=O)C1CN(C(=O)c2cnc(Cc3ccccc3)s2)CCO1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)N1CCCCC1c1ncc[nH]1,test_scaffolds
CCCC(=O)NC1CCCN(C(=O)Cc2c(CC)noc2CC)C1,test_scaffolds
CC(C)CC(C(=O)NCC(=O)Nc1cccnc1)N1CCCCC1=O,test_scaffolds
CC(C)CC(C)OCCC(=O)N1CCC(n2cncn2)CC1,test_scaffolds
CCN(CC)C(=O)CCC(=O)N1CCC(n2cncn2)CC1,test_scaffolds
C#CCOc1cc(CNC(=O)Cc2cccc(F)c2F)ccc1OC,test_scaffolds
C#CCOc1cc(CNC(=O)Cc2ccc(F)cc2F)ccc1OC,test_scaffolds
C#CCOc1cc(CNC(=O)Cc2ccc(F)c(F)c2)ccc1OC,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(F)c2F)cc1C,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(F)cc2F)cc1C,test_scaffolds
COc1ccc(CNC(=O)Cc2c(F)cccc2F)cc1C,test_scaffolds
COc1ccc(CNC(=O)C(CC(C)C)N2CCCCC2=O)cc1C,test_scaffolds
CN(C)c1cccc(CNC(=O)Cc2ccc(F)cc2F)c1,test_scaffolds
CN(C)c1cccc(CNC(=O)Cc2cccc(F)c2F)c1,test_scaffolds
CC(C)CC(C(=O)NCc1cccc(N(C)C)c1)N1CCCCC1=O,test_scaffolds
CN(C)c1cccc(CNC(=O)Cc2c(F)cccc2F)c1,test_scaffolds
CN(C)c1cccc(CNC(=O)Cc2ccc(F)c(F)c2)c1,test_scaffolds
N#CCCN(CCN1CCOCC1)C(=O)Cc1ccc(F)cc1F,test_scaffolds
N#CCCN(CCN1CCOCC1)C(=O)Cc1cccc(F)c1F,test_scaffolds
N#CCCN(CCN1CCOCC1)C(=O)Cc1c(F)cccc1F,test_scaffolds
N#CCCN(CCN1CCOCC1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1cc(-c2ccncc2)ccc1C,test_scaffolds
COc1cc(C)c(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)cc1OC,test_scaffolds
O=C(CCSc1ccccn1)OCC(=O)N1CCc2ccccc21,test_scaffolds
CCN(Cc1ccoc1)C(=O)CCSc1ccccn1,test_scaffolds
CCN(Cc1ccoc1)C(=O)c1c(F)cc(Br)cc1F,test_scaffolds
CCN(Cc1ccoc1)C(=O)c1cc(OC)c(OC)cc1C,test_scaffolds
CCN(Cc1ccoc1)C(=O)C(CC(C)C)N1CCCCC1=O,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCC(C(=O)NC(C)C)CC1,test_scaffolds
O=C(Cc1cccc(F)c1F)NCc1cccc(OCC(F)F)c1,test_scaffolds
O=C(Cc1ccc(F)cc1F)NCc1cccc(OCC(F)F)c1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCc1cccc(OCC(F)F)c1,test_scaffolds
O=C(Cc1c(F)cccc1F)NCc1cccc(OCC(F)F)c1,test_scaffolds
CC(C)COCC(C)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
COC(=O)C(NC(=O)c1cc(C(N)=O)cn1C)c1ccccc1,test_scaffolds
CNC(=O)COC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCN(CC(C)C(=O)OC)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CN(CC(C)(C)C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)Nc1ccc(-n2ccnn2)cc1,test_scaffolds
CC(=O)NCC(=O)Nc1ccc(Sc2nncn2C)c(Cl)c1,test_scaffolds
O=C(Cc1ccc(F)cc1F)NCCCc1nnc2ccccn12,test_scaffolds
O=C(Cc1cccc(F)c1F)NCCCc1nnc2ccccn12,test_scaffolds
O=C(Cc1c(F)cccc1F)NCCCc1nnc2ccccn12,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCCCc1nnc2ccccn12,test_scaffolds
CCCC(C#N)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCCC(C(=O)OC)C1,test_scaffolds
CC(C)n1cc(NC(=O)c2ccc(-c3cscn3)cc2)cn1,test_scaffolds
Cc1ccc2cccc(NC(=O)c3c(C)c4ccccc4oc3=O)c2n1,test_scaffolds
CCn1nc(C)c(CNC(=O)C(CC(C)C)N2CCCCC2=O)c1C,test_scaffolds
CN(CCc1ccccn1)C(=O)CNC(=O)Cc1cccc(F)c1F,test_scaffolds
CN(CCc1ccccn1)C(=O)CNC(=O)Cc1ccc(F)cc1F,test_scaffolds
CN(CCc1ccccn1)C(=O)CNC(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CN(CCc1ccccn1)C(=O)CNC(=O)Cc1c(F)cccc1F,test_scaffolds
Cc1nnnn1-c1ccc(F)c(NC(=O)Cc2cccc(F)c2F)c1,test_scaffolds
Cc1nnnn1-c1ccc(F)c(NC(=O)Cc2ccc(F)cc2F)c1,test_scaffolds
Cc1nnnn1-c1ccc(F)c(NC(=O)Cc2ccc(F)c(F)c2)c1,test_scaffolds
Cc1csc(C(C)NC(=O)Cc2cccc(F)c2F)n1,test_scaffolds
Cc1csc(C(C)NC(=O)Cc2ccc(F)cc2F)n1,test_scaffolds
Cc1csc(C(C)NC(=O)Cc2ccc(F)c(F)c2)n1,test_scaffolds
Cc1csc(C(C)NC(=O)Cc2c(F)cccc2F)n1,test_scaffolds
Cc1nnnn1-c1cc(NC(=O)Cc2cccc(F)c2F)ccc1F,test_scaffolds
Cc1nnnn1-c1cc(NC(=O)Cc2ccc(F)cc2F)ccc1F,test_scaffolds
Cc1nnnn1-c1cc(NC(=O)Cc2ccc(F)c(F)c2)ccc1F,test_scaffolds
Cc1nnnn1-c1cc(NC(=O)Cc2c(F)cccc2F)ccc1F,test_scaffolds
O=C(Cc1cccc(F)c1F)Nc1ccnc2ccnn12,test_scaffolds
O=C(Nc1ccnc2ccnn12)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(Cc1c(F)cccc1F)Nc1ccnc2ccnn12,test_scaffolds
CC(c1cccnc1)N(C(=O)c1ccc(-c2cscn2)cc1)C1CC1,test_scaffolds
COc1cc(C)c(C(=O)NCc2csc(C(C)(C)C)n2)cc1OC,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1scnc1-c1ccc(F)cc1,test_scaffolds
COc1ccc(C2(NC(=O)CNC(C)=O)CCCC2)cc1,test_scaffolds
COc1cc(C)c(C(=O)Nc2ccc3c(c2)oc(=O)n3C)cc1OC,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1ccc(C#N)cn1,test_scaffolds
CC(C)N(C(=O)c1ccc(-c2cscn2)cc1)C(C)C,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCCCC1CNC(N)=O,test_scaffolds
O=C(Cc1ccc(F)cc1F)NCC(=O)OCC1CC1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCC(=O)OCC1CC1,test_scaffolds
COC(=O)C(C)CNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCCCN(CC)C(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCCN(C)C(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCCN(CC(F)F)C(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCCN(CCC)C(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCCC(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(CCOC)CC(F)F,test_scaffolds
CCCCN(C)C(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NC(C)CCC(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(C)CC1CCC1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(C)CCC(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NC1CCCC(C2CC2)C1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(C)CCOc1ccccc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(C)CCOC,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NC1CC1c1ccccc1F,test_scaffolds
O=C(Cc1c(F)cccc1F)NC1CC1c1ccccc1F,test_scaffolds
CCc1nc(CCNC(=O)c2c[nH]nc2-c2ccccc2F)cs1,test_scaffolds
O=C(Cc1cccc(F)c1F)NCc1cc(F)ccc1F,test_scaffolds
O=C(Cc1ccc(F)cc1F)NCc1cc(F)ccc1F,test_scaffolds
O=C(Cc1c(F)cccc1F)NCc1cc(F)ccc1F,test_scaffolds
CC(C)CC(C(=O)NCc1cc(F)ccc1F)N1CCCCC1=O,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCC(C)(C)CC(C)O,test_scaffolds
CCC(NC(=O)Cc1cccc(F)c1F)c1nc(C)cs1,test_scaffolds
CCC(NC(=O)Cc1ccc(F)cc1F)c1nc(C)cs1,test_scaffolds
CCC(NC(=O)Cc1ccc(F)c(F)c1)c1nc(C)cs1,test_scaffolds
CCC(NC(=O)Cc1c(F)cccc1F)c1nc(C)cs1,test_scaffolds
CC1CCCC1NC(=O)CCSc1ccccn1,test_scaffolds
CC1CCCC1NC(=O)Cc1cccc(F)c1F,test_scaffolds
CC1CCCC1NC(=O)Cc1ccc(F)cc1F,test_scaffolds
CC1CCCC1NC(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCC(C)C(=O)OC(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(CC)CC(CC)CC,test_scaffolds
C=CCCCN(C)C(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1noc(CC)c1CC(=O)OCC(=O)N1CCCC1,test_scaffolds
Cc1csc(C2CCN(C(=O)CCOC(C)CC(C)C)CC2)n1,test_scaffolds
CCN(CC)C(=O)CCC(=O)N1CCC(c2nc(C)cs2)CC1,test_scaffolds
CCOc1ccc(CNC(=O)Cc2cccc(F)c2F)cc1F,test_scaffolds
CCOc1ccc(CNC(=O)Cc2ccc(F)cc2F)cc1F,test_scaffolds
CCOc1ccc(CNC(=O)Cc2ccc(F)c(F)c2)cc1F,test_scaffolds
CCOc1ccc(CNC(=O)Cc2c(F)cccc2F)cc1F,test_scaffolds
O=C(Cc1cccc(F)c1F)NC1CCc2ccc(F)cc21,test_scaffolds
O=C(Cc1ccc(F)cc1F)NC1CCc2ccc(F)cc21,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NC1CCc2ccc(F)cc21,test_scaffolds
O=C(Cc1c(F)cccc1F)NC1CCc2ccc(F)cc21,test_scaffolds
CCCN(Cc1cnn(C)c1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CC(C)C(NC(=O)c1ccc(-c2cscn2)cc1)C(N)=O,test_scaffolds
COCc1cc(CNC(=O)Cc2ccc(F)cc2F)ccc1F,test_scaffolds
COCc1cc(CNC(=O)Cc2ccc(F)c(F)c2)ccc1F,test_scaffolds
COCc1cc(CNC(=O)Cc2c(F)cccc2F)ccc1F,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1cc(Cl)ccn1,test_scaffolds
CCc1noc(CC)c1CC(=O)NC(C)(C)C(=O)Nc1ccccc1,test_scaffolds
CN(CCN1CCOCC1)C(=O)Cc1ccc(F)cc1F,test_scaffolds
CN(CCN1CCOCC1)C(=O)Cc1cccc(F)c1F,test_scaffolds
CN(CCN1CCOCC1)C(=O)Cc1c(F)cccc1F,test_scaffolds
CN(CCN1CCOCC1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CCc1noc(CC)c1CC(=O)N(C)c1ccc(Cl)cn1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCOC(c2ccccc2F)C1,test_scaffolds
CCn1nc(C)c(CNC(=O)c2c[nH]nc2-c2ccccc2F)c1C,test_scaffolds
CC(C)(C)CN(CCC#N)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
N#CC(NC(=O)Cc1ccc(F)cc1F)c1cccc(Cl)c1,test_scaffolds
N#CC(NC(=O)Cc1cccc(F)c1F)c1cccc(Cl)c1,test_scaffolds
N#CC(NC(=O)Cc1c(F)cccc1F)c1cccc(Cl)c1,test_scaffolds
O=C(NCCCCc1nccs1)c1c[nH]nc1-c1ccccc1F,test_scaffolds
CN(CCn1cccn1)C(=O)c1c(F)cc(Br)cc1F,test_scaffolds
CN(CC1CCC1)C(=O)Cc1cccc(F)c1F,test_scaffolds
CN(CC1CCC1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CN(CC1CCC1)C(=O)Cc1c(F)cccc1F,test_scaffolds
CC(C)CC(C(=O)N1CCN(C)c2ccccc21)N1CCCCC1=O,test_scaffolds
Cc1[nH]nc(C(N)=O)c1NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCc1nc(C(C)NC(=O)c2cc(OC)c(OC)cc2C)cs1,test_scaffolds
CCN(CC)C(=O)CCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
Cc1nn(C)cc1C(C)NC(=O)c1c[nH]nc1-c1cccc(Cl)c1,test_scaffolds
CC(C)CC(C)(NC(=O)c1ccc(-c2cscn2)cc1)C(N)=O,test_scaffolds
CC(NC(=O)CCSc1ccccn1)C(=O)Nc1ccccc1,test_scaffolds
CCc1noc(CC)c1CC(=O)NC(C)C(=O)Nc1ccccc1,test_scaffolds
CCN(CC1CC1)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCN(CC1CC1)C(=O)c1cnc(Cc2ccccc2)s1,test_scaffolds
N#CC(NC(=O)Cc1ccc(F)cc1F)c1ccccc1F,test_scaffolds
N#CC(NC(=O)Cc1cccc(F)c1F)c1ccccc1F,test_scaffolds
N#CC(NC(=O)Cc1c(F)cccc1F)c1ccccc1F,test_scaffolds
N#CC(NC(=O)Cc1ccc(F)c(F)c1)c1ccccc1F,test_scaffolds
Cn1cccc(NC(=O)CCSc2ccccn2)c1=O,test_scaffolds
CC(NC(=O)N(C)CC1CCOC1)c1cccc(N2CCCC2)c1,test_scaffolds
CC(C)C1C(=O)NCCN1C(=O)CCC(=O)c1ccc(F)c(F)c1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCC(CS(N)(=O)=O)CC1,test_scaffolds
Cc1csc(C2(NC(=O)Cc3cccc(F)c3F)CCCC2)n1,test_scaffolds
Cc1csc(C2(NC(=O)Cc3ccc(F)cc3F)CCCC2)n1,test_scaffolds
CCN(CC)C(=O)CCC(=O)NC1(c2nc(C)cs2)CCCC1,test_scaffolds
Cc1csc(C2(NC(=O)Cc3ccc(F)c(F)c3)CCCC2)n1,test_scaffolds
Cc1csc(C2(NC(=O)Cc3c(F)cccc3F)CCCC2)n1,test_scaffolds
Cc1ccc(C(C)NC(=O)N2CCCC(N3CCCC3=O)C2)cc1F,test_scaffolds
NC(=O)C1CCCN1C(=O)c1cnc(Cc2ccccc2)s1,test_scaffolds
Cc1ccc(C(C)NC(=O)N(C)Cc2nccs2)cc1F,test_scaffolds
COc1ccccc1C(C#N)NC(=O)Cc1ccc(F)cc1F,test_scaffolds
COc1ccccc1C(C#N)NC(=O)Cc1cccc(F)c1F,test_scaffolds
COc1ccccc1C(C#N)NC(=O)Cc1c(F)cccc1F,test_scaffolds
N#CCOc1cccc(CNC(=O)Cc2cccc(F)c2F)c1,test_scaffolds
N#CCOc1cccc(CNC(=O)Cc2ccc(F)cc2F)c1,test_scaffolds
N#CCOc1cccc(CNC(=O)Cc2ccc(F)c(F)c2)c1,test_scaffolds
N#CCOc1cccc(CNC(=O)Cc2c(F)cccc2F)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)NCc2nc(C)c(C)o2)cc1F,test_scaffolds
CCC(NC(=O)NC(C)c1ccc(C)c(F)c1)c1nccs1,test_scaffolds
CCc1noc(CC)c1CC(=O)OCc1nc(C)no1,test_scaffolds
Cc1ccc(C(C)NC(=O)NC(C(N)=O)c2ccccc2)cc1F,test_scaffolds
CCOCC1CCCN(C(=O)Cc2c(CC)noc2CC)C1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)CCSc1ccccn1,test_scaffolds
CCN(CC)C(=O)CCC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
Cc1csc(CN(C)C(=O)NC(C)c2ccc(C)c(F)c2)n1,test_scaffolds
O=C(Nc1cccc(-c2ncc[nH]2)c1)c1c[nH]nc1-c1ccccc1F,test_scaffolds
CC1(C)C(=O)NCCN1C(=O)CCC(=O)c1ccc(F)c(F)c1,test_scaffolds
Cc1cc(CNC(=O)CCSc2ccccn2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2c(F)cc(Br)cc2F)c(C)o1,test_scaffolds
COc1cc(C)c(C(=O)NCc2cc(C)oc2C)cc1OC,test_scaffolds
CCOc1cc(CNC(=O)Cc2cccc(F)c2F)ccc1OC,test_scaffolds
CCOc1cc(CNC(=O)Cc2ccc(F)cc2F)ccc1OC,test_scaffolds
CCOc1cc(CNC(=O)Cc2ccc(F)c(F)c2)ccc1OC,test_scaffolds
CCOc1cc(CNC(=O)Cc2c(F)cccc2F)ccc1OC,test_scaffolds
COC(=O)C1CN(C(=O)c2cnc(Cc3ccccc3)s2)CCO1,test_scaffolds
COc1c(NC(=O)c2ccc(-c3cscn3)cc2)c(C)nn1C,test_scaffolds
N#CCCN(CC1CC1)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CC(C)CCN(CCC#N)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CC(CC#N)N(C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
COCc1csc(NC(=O)CCSc2ccccn2)n1,test_scaffolds
COCc1csc(NC(=O)c2cnc(Cc3ccccc3)s2)n1,test_scaffolds
O=C(Cc1cccc(F)c1F)N(CC1CC1)CC1CC1,test_scaffolds
O=C(Cc1ccc(F)cc1F)N(CC1CC1)CC1CC1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)N(CC1CC1)CC1CC1,test_scaffolds
O=C(Cc1c(F)cccc1F)N(CC1CC1)CC1CC1,test_scaffolds
CCC1COCCN1C(=O)c1cnc(Cc2ccccc2)s1,test_scaffolds
CCN(CC)C(=O)CCC(=O)N1CCC(=O)Nc2ccccc21,test_scaffolds
CC(C)CC(C)OCCC(=O)N1CCC(=O)Nc2ccccc21,test_scaffolds
CCc1cc(NC(=O)C(CC(C)C)N2CCCCC2=O)n(C)n1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NC1CC1c1c(F)cccc1F,test_scaffolds
O=C(Cc1cccc(F)c1F)NC1(c2nccs2)CCCC1,test_scaffolds
O=C(Cc1ccc(F)cc1F)NC1(c2nccs2)CCCC1,test_scaffolds
CCN(CC)C(=O)CCC(=O)NC1(c2nccs2)CCCC1,test_scaffolds
O=C(Cc1c(F)cccc1F)NC1(c2nccs2)CCCC1,test_scaffolds
CC(C)(NC(=O)Cc1cccc(F)c1F)c1nccs1,test_scaffolds
CC(C)(NC(=O)Cc1c(F)cccc1F)c1nccs1,test_scaffolds
Cc1csc(C(C)(C)NC(=O)Cc2cccc(F)c2F)n1,test_scaffolds
Cc1csc(C(C)(C)NC(=O)Cc2ccc(F)cc2F)n1,test_scaffolds
CC(C)OC(=O)CNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCc1noc(CC)c1CC(=O)N(C)c1cccc(C)n1,test_scaffolds
CCC(C)N(Cc1ccccc1)C(=O)c1cc(C(N)=O)cn1C,test_scaffolds
O=C(Nc1cnn(CC(F)F)c1)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(CCSc1ccccn1)Nc1ccsc1,test_scaffolds
CC(=O)c1cnc(NC(=O)CCSc2ccccn2)s1,test_scaffolds
CC(=O)c1cnc(NC(=O)c2cnc(Cc3ccccc3)s2)s1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCCCC1C(C)C,test_scaffolds
COc1ccc(C(C#N)NC(=O)Cc2ccc(F)c(F)c2)c(OC)c1,test_scaffolds
N#CC(NC(=O)Cc1ccc(F)cc1F)c1ccc(F)cc1F,test_scaffolds
N#CC(NC(=O)Cc1cccc(F)c1F)c1ccc(F)cc1F,test_scaffolds
N#CC(NC(=O)Cc1c(F)cccc1F)c1ccc(F)cc1F,test_scaffolds
N#CC(NC(=O)Cc1ccc(F)c(F)c1)c1ccc(F)cc1F,test_scaffolds
CCN(CC)C(=O)CCC(=O)N1CC=C(c2cccs2)CC1,test_scaffolds
Cc1cccnc1CNC(=O)C(CC(C)C)N1CCCCC1=O,test_scaffolds
CC(C)(C)c1csc(CNC(=O)Cc2ccc(F)cc2F)n1,test_scaffolds
CC(C)(C)c1csc(CNC(=O)Cc2cccc(F)c2F)n1,test_scaffolds
CC(C)(C)c1csc(CNC(=O)Cc2ccc(F)c(F)c2)n1,test_scaffolds
O=C(Cc1cccc(F)c1F)N=c1[nH]ncn1Cc1ccccc1,test_scaffolds
O=C(Cc1ccc(F)cc1F)N=c1[nH]ncn1Cc1ccccc1,test_scaffolds
O=C(Cc1c(F)cccc1F)N=c1[nH]ncn1Cc1ccccc1,test_scaffolds
CC(NC(=O)Cc1ccc(F)cc1F)C(C)N1CCOCC1,test_scaffolds
CC(NC(=O)Cc1cccc(F)c1F)C(C)N1CCOCC1,test_scaffolds
CC(NC(=O)Cc1c(F)cccc1F)C(C)N1CCOCC1,test_scaffolds
COc1c(C(=O)NC2CCCC2C)c(C)nn1C,test_scaffolds
NC(=O)c1csc(NC(=O)CCSc2ccccn2)n1,test_scaffolds
NC(=O)c1csc(NC(=O)c2cnc(Cc3ccccc3)s2)n1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1C(=O)NC1CCCC1C,test_scaffolds
CC1CCCC1NC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1,test_scaffolds
CCN(C)C(C(=O)NC1CCCC1C)c1ccccc1,test_scaffolds
Cc1csc(CN(C)C(=O)Cc2cccc(F)c2F)n1,test_scaffolds
Cc1csc(CN(C)C(=O)Cc2c(F)cccc2F)n1,test_scaffolds
Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)NC1CCCC1C,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCOc2cc(F)ccc21,test_scaffolds
CC1CCCC1NC(=O)c1cnn(C)c1-n1cccc1,test_scaffolds
O=C(Cc1ccc(F)cc1F)N1CCC(N2CCCC2=O)CC1,test_scaffolds
O=C(Cc1cccc(F)c1F)N1CCC(N2CCCC2=O)CC1,test_scaffolds
O=C(Cc1c(F)cccc1F)N1CCC(N2CCCC2=O)CC1,test_scaffolds
COc1cc(C)c(C(=O)NCC2(c3ccccc3F)CC2)cc1OC,test_scaffolds
CCc1noc(CC)c1CC(=O)NC1(c2ccccc2F)CC1,test_scaffolds
COC(=O)C(C)(NC(=O)c1ccc(-c2cscn2)cc1)C1CC1,test_scaffolds
COC(=O)C(C)(NC(=O)c1cnc(Cc2ccccc2)s1)C1CC1,test_scaffolds
CCc1ccc(C2COCCN2C(=O)Cc2cccc(F)c2F)o1,test_scaffolds
CCc1ccc(C2COCCN2C(=O)Cc2c(F)cccc2F)o1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)Cc2cccc(F)c2F)sc1C,test_scaffolds
Cc1nc(C(C)(C)NC(=O)Cc2ccc(F)cc2F)sc1C,test_scaffolds
Cc1nc(C(C)(C)NC(=O)Cc2ccc(F)c(F)c2)sc1C,test_scaffolds
Cc1nc(C(C)(C)NC(=O)Cc2c(F)cccc2F)sc1C,test_scaffolds
Cn1cc(NC(=O)c2ccc(-c3cscn3)cc2)c(=O)n(C)c1=O,test_scaffolds
CCN(CC)C(=O)CCC(=O)N1CC(C)C(=O)Nc2ccccc21,test_scaffolds
CC(C)CC(C)OCCC(=O)N1CC(C)C(=O)Nc2ccccc21,test_scaffolds
Cc1nnc(-c2ccc(NC(=O)Cc3cccc(F)c3F)cc2)o1,test_scaffolds
Cc1nnc(-c2ccc(NC(=O)Cc3ccc(F)cc3F)cc2)o1,test_scaffolds
Cc1nnc(-c2ccc(NC(=O)Cc3c(F)cccc3F)cc2)o1,test_scaffolds
COc1cc(C)c(C(=O)NCC(C)c2cccs2)cc1OC,test_scaffolds
COc1cc(C)c(C(=O)NC(C)Cc2ccc(C)s2)cc1OC,test_scaffolds
CCC(c1ccncc1)N(C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCC(NC(=O)Cc1cccc(F)c1F)c1nccs1,test_scaffolds
CCC(NC(=O)Cc1ccc(F)c(F)c1)c1nccs1,test_scaffolds
CN1CC(NC(=O)CCSc2ccccn2)CCC1=O,test_scaffolds
CN1CC(NC(=O)c2ccc(-c3cscn3)cc2)CCC1=O,test_scaffolds
CCc1noc(CC)c1CC(=O)NC1CCC(=O)N(C)C1,test_scaffolds
CCC(COC)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
COc1cc(C)c(C(=O)NCc2csc(C(C)C)n2)cc1OC,test_scaffolds
CCN(C(=O)CCSc1ccccn1)c1nc(C)cs1,test_scaffolds
N#CC(NC(=O)Cc1cccc(F)c1F)c1ccc(Cl)cc1,test_scaffolds
N#CC(NC(=O)Cc1c(F)cccc1F)c1ccc(Cl)cc1,test_scaffolds
CCC(C)(NC(=O)Cc1cccc(F)c1F)c1nccs1,test_scaffolds
CCC(C)(NC(=O)Cc1ccc(F)cc1F)c1nccs1,test_scaffolds
CCC(C)(NC(=O)Cc1ccc(F)c(F)c1)c1nccs1,test_scaffolds
CCC(C)(NC(=O)Cc1c(F)cccc1F)c1nccs1,test_scaffolds
CCC1C(=O)NCCN1C(=O)CCC(=O)c1ccc(F)c(F)c1,test_scaffolds
COc1cc(C)c(C(=O)NCC2(c3cccc(F)c3)CC2)cc1OC,test_scaffolds
CCn1c(C(C)NC(=O)Cc2ccc(F)cc2F)nc2ccccc21,test_scaffolds
CCn1c(C(C)NC(=O)Cc2cccc(F)c2F)nc2ccccc21,test_scaffolds
CCn1c(C(C)NC(=O)Cc2ccc(F)c(F)c2)nc2ccccc21,test_scaffolds
COC(=O)C1CCCC1NC(=O)Cc1cccc(F)c1F,test_scaffolds
COC(=O)C1CCCC1NC(=O)Cc1ccc(F)cc1F,test_scaffolds
COC(=O)c1[nH]c(C)cc1NC(=O)c1cc(C(N)=O)cn1C,test_scaffolds
COC(=O)C1CCCC1NC(=O)Cc1c(F)cccc1F,test_scaffolds
CN(C)c1nccc(NC(=O)c2ccc(-c3cscn3)cc2)n1,test_scaffolds
COc1cc(C)c(C(=O)Nc2ccnc(N(C)C)n2)cc1OC,test_scaffolds
CC(C)CC(C(=O)Nc1ccnc(N(C)C)n1)N1CCCCC1=O,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCC(C)CC1C,test_scaffolds
CC(C)N(C(=O)c1ccc(-c2cscn2)cc1)C1CCC1,test_scaffolds
CC1COCC(C)N1C(=O)c1cnc(Cc2ccccc2)s1,test_scaffolds
CCn1cnnc1CCNC(=O)c1c[nH]nc1-c1cccc(Cl)c1,test_scaffolds
CCc1nc(CNC(=O)C(CC(C)C)N2CCCCC2=O)cs1,test_scaffolds
CCc1nc(CNC(=O)c2cc(OC)c(OC)cc2C)cs1,test_scaffolds
CCC(NC(=O)c1ccc(-c2cscn2)cc1)c1ccncc1,test_scaffolds
CC(NC(=O)Cc1cccc(F)c1F)c1cnn(C)c1,test_scaffolds
CC(NC(=O)Cc1ccc(F)cc1F)c1cnn(C)c1,test_scaffolds
CC(NC(=O)c1cnc(Cc2ccccc2)s1)c1cnn(C)c1,test_scaffolds
CC(NC(=O)Cc1ccc(F)c(F)c1)c1cnn(C)c1,test_scaffolds
CC(=O)NCC(=O)N1CCCCC1c1cc2ccccc2[nH]1,test_scaffolds
COc1ccc(Cn2nc(C)cc2NC(=O)CC2CCCCO2)cc1,test_scaffolds
CN(C)C(=O)Nc1cccc(CNC(=O)Cc2cccc(F)c2F)c1,test_scaffolds
CN(C)C(=O)Nc1cccc(CNC(=O)Cc2ccc(F)cc2F)c1,test_scaffolds
CN(C)C(=O)Nc1cccc(CNC(=O)Cc2ccc(F)c(F)c2)c1,test_scaffolds
CN(C)C(=O)Nc1cccc(CNC(=O)Cc2c(F)cccc2F)c1,test_scaffolds
CC1CCCC(C)N(C(=O)CCSc2ccccn2)C1,test_scaffolds
Cc1c(C(=O)N2CC(C)CCCC2C)c(=O)oc2ccccc12,test_scaffolds
CCC(C)(NC(=O)Cc1cccc(F)c1F)c1nc(C)cs1,test_scaffolds
CCC(C)(NC(=O)Cc1ccc(F)cc1F)c1nc(C)cs1,test_scaffolds
CCC(C)(NC(=O)Cc1ccc(F)c(F)c1)c1nc(C)cs1,test_scaffolds
CCC(C)(NC(=O)Cc1c(F)cccc1F)c1nc(C)cs1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCOc2cc(C)ccc21,test_scaffolds
Cc1cnc(CCNC(=O)c2ccc(-c3cscn3)cc2)s1,test_scaffolds
Cc1nn(C)c(C)c1OC(=O)c1c(F)cc(Br)cc1F,test_scaffolds
COc1cc(C)c(C(=O)Oc2c(C)nn(C)c2C)cc1OC,test_scaffolds
CC(C)(C#N)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
COc1cc(C)c(C(=O)NC(C)Cc2c(C)nn(C)c2C)cc1OC,test_scaffolds
COC(C)(C)CC(C)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CC(=O)N1CCCN(C(=O)Cc2cccc(F)c2F)c2ccccc21,test_scaffolds
CC(=O)N1CCCN(C(=O)Cc2ccc(F)cc2F)c2ccccc21,test_scaffolds
CC(=O)N1CCCN(C(=O)Cc2c(F)cccc2F)c2ccccc21,test_scaffolds
CCc1cc(NC(=O)c2ccc(-c3cscn3)cc2)nc(C)n1,test_scaffolds
CCc1cc(NC(=O)c2cc(OC)c(OC)cc2C)nc(C)n1,test_scaffolds
CCc1cc(NC(=O)C(CC(C)C)N2CCCCC2=O)nc(C)n1,test_scaffolds
O=C(Cc1cccc(F)c1F)N1CCCC2CCCC21,test_scaffolds
O=C(Cc1ccc(F)cc1F)N1CCCC2CCCC21,test_scaffolds
COc1cc(C)c(C(=O)N2CCCC3CCCC32)cc1OC,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)N1CCCC2CCCC21,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1cccc(-c2nnc(C)o2)c1,test_scaffolds
CC(CCc1cccn1C)NC(=O)Cc1cccc(F)c1F,test_scaffolds
CC(CCc1cccn1C)NC(=O)Cc1ccc(F)cc1F,test_scaffolds
CC(CCc1cccn1C)NC(=O)Cc1c(F)cccc1F,test_scaffolds
CC(C)c1cnc(NC(=O)CCSc2ccccn2)s1,test_scaffolds
Cc1c(C(=O)N(C)C2CCC2)c(=O)oc2ccccc12,test_scaffolds
CN(C(=O)c1ccc(-c2cscn2)cc1)C1CCC1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CC(C)Oc2ccc(OC)cc21,test_scaffolds
N#Cc1ccc(F)c(CNC(=O)Cc2cccc(F)c2F)c1,test_scaffolds
N#Cc1ccc(F)c(CNC(=O)Cc2ccc(F)cc2F)c1,test_scaffolds
N#Cc1ccc(F)c(CNC(=O)Cc2c(F)cccc2F)c1,test_scaffolds
CC(C)CC(C(=O)NCc1cc(C#N)ccc1F)N1CCCCC1=O,test_scaffolds
CC(C)OC(=O)C(C)CNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCc1cnc(CCNC(=O)c2ccc(-c3cscn3)cc2)s1,test_scaffolds
CCc1cnc(NC(=O)CCSc2ccccn2)s1,test_scaffolds
CCC(NC(=O)Cc1cccc(F)c1F)c1c(C)nn(C)c1C,test_scaffolds
CCC(NC(=O)Cc1ccc(F)cc1F)c1c(C)nn(C)c1C,test_scaffolds
CCC(NC(=O)Cc1ccc(F)c(F)c1)c1c(C)nn(C)c1C,test_scaffolds
CCC(NC(=O)Cc1c(F)cccc1F)c1c(C)nn(C)c1C,test_scaffolds
Cc1csc(COC(=O)CCSc2ccccn2)n1,test_scaffolds
Cc1csc(COC(=O)c2c(C)c3ccccc3oc2=O)n1,test_scaffolds
Cc1sc(C(=O)Nc2nccn(C)c2=O)cc1-c1ccc(F)cc1,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1cc(Cl)c(Cl)cn1,test_scaffolds
O=C(NCCC(F)(F)F)c1ccc(-c2cscn2)cc1,test_scaffolds
N#CCCN(CC(F)(F)F)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cc1nc2cc(NC(=O)Cc3cccc(F)c3F)ccc2n1C,test_scaffolds
Cc1nc2cc(NC(=O)Cc3ccc(F)c(F)c3)ccc2n1C,test_scaffolds
CCc1nnc(-c2ccc(NC(=O)Cc3ccc(F)c(F)c3)cc2)o1,test_scaffolds
Cc1ccc(C2CC(C)CCN2C(=O)CCSc2ccccn2)o1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCCC(C(=O)NC)C1,test_scaffolds
CCC1CN(C(=O)c2cnc(Cc3ccccc3)s2)CC(C)O1,test_scaffolds
CC(C)(C)C(NC(=O)c1cccc2ncccc12)C(N)=O,test_scaffolds
Cc1ccc(CCNC(=O)C(CC(C)C)N2CCCCC2=O)cn1,test_scaffolds
CC(C)(C)C(NC(=O)C1CSc2ccccc21)C(N)=O,test_scaffolds
CC(C)c1nn(C)c2sc(C(=O)NC(C(N)=O)C(C)(C)C)cc12,test_scaffolds
COc1cc(C)c(C(=O)N2CCCC(N3CCCC3=O)C2)cc1OC,test_scaffolds
CC(NS(=O)(=O)c1cnn(C)c1)C(=O)N(C)CC1CCC1,test_scaffolds
CC(C)(C)C(NC(=O)c1ccnc2ccccc12)C(N)=O,test_scaffolds
O=C(Cc1ccc(F)cc1F)NCc1nc2ccccc2[nH]1,test_scaffolds
CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)N1CCCCC1=O,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCc1nc2ccccc2[nH]1,test_scaffolds
Cc1ccc2cc(C(=O)NC(C(N)=O)C(C)(C)C)c(C)nc2c1,test_scaffolds
COc1ccc2nc(C(=O)NC(C(N)=O)C(C)(C)C)ccc2c1,test_scaffolds
COc1ccc2nc(C)cc(C(=O)NC(C(N)=O)C(C)(C)C)c2c1,test_scaffolds
CN(Cc1nc2ccccc2n1C)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CC(C)(C)C(NC(=O)c1cnc2ccccn2c1=O)C(N)=O,test_scaffolds
Cc1nc(C2CCCC2)sc1C(=O)NC(C(N)=O)C(C)(C)C,test_scaffolds
Cc1nc(-c2cccc(C(=O)NC(C(N)=O)C(C)(C)C)c2)cs1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CC(C)CCC1C,test_scaffolds
C#CCN(CC#C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cc1noc(C)c1N(C)C(=O)c1c(F)cc(Br)cc1F,test_scaffolds
CCc1noc(CC)c1CC(=O)N(C)c1c(C)noc1C,test_scaffolds
COc1cc(C)c(C(=O)Nc2nc3ccc(F)cn3n2)cc1OC,test_scaffolds
CC(C)CC(C(=O)Nc1nc2ccc(F)cn2n1)N1CCCCC1=O,test_scaffolds
CCN(CC)C(=O)CCC(=O)N1CCN(CC2CC2)c2ccccc21,test_scaffolds
CCc1noc(CC)c1CC(=O)NCC(C)c1ccsc1,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1cccc(Cn2cnnc2)c1,test_scaffolds
NC(=O)CN(Cc1ccccc1)C(=O)Cc1ccc(F)cc1F,test_scaffolds
NC(=O)CN(Cc1ccccc1)C(=O)Cc1cccc(F)c1F,test_scaffolds
NC(=O)CN(Cc1ccccc1)C(=O)Cc1c(F)cccc1F,test_scaffolds
NC(=O)CN(Cc1ccccc1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCC(COC)CC1,test_scaffolds
CN(Cc1nccs1)C(=O)Cc1cccc(F)c1F,test_scaffolds
CN(Cc1nccs1)C(=O)Cc1ccc(F)cc1F,test_scaffolds
Cc1sc(C(=O)N(C)Cc2nccs2)cc1-c1ccc(F)cc1,test_scaffolds
CN(Cc1nccs1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CC(CNC(=O)Cc1cccc(F)c1F)N1CCOCC1C,test_scaffolds
CC(CNC(=O)Cc1c(F)cccc1F)N1CCOCC1C,test_scaffolds
CC(CNC(=O)Cc1ccc(F)c(F)c1)N1CCOCC1C,test_scaffolds
CC(NC(=O)c1c[nH]nc1-c1ccccc1F)c1cnn(C(C)C)c1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCCCC1c1cccn1C,test_scaffolds
COc1cc(C)c(C(=O)N2CCC(Cc3cnn(C)c3)C2)cc1OC,test_scaffolds
Cc1cc(=O)n(C)cc1NC(=O)c1cnc(Cc2ccccc2)s1,test_scaffolds
CCOc1cccc(NC(=O)Cc2c(CC)noc2CC)n1,test_scaffolds
CC(CCN1CCOCC1)NC(=O)Cc1c(F)cccc1F,test_scaffolds
CC(CCN1CCOCC1)NC(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CCC(NC(=O)CCSc1ccccn1)c1noc(C)n1,test_scaffolds
CCC(NC(=O)c1cnc(Cc2ccccc2)s1)c1noc(C)n1,test_scaffolds
CC(C)CNC(=O)C1(NC(=O)Cc2cccc(F)c2F)CCCC1,test_scaffolds
CC(C)CNC(=O)C1(NC(=O)Cc2ccc(F)cc2F)CCCC1,test_scaffolds
CC(C)CNC(=O)C1(NC(=O)Cc2ccc(F)c(F)c2)CCCC1,test_scaffolds
CC(C)CNC(=O)C1(NC(=O)Cc2c(F)cccc2F)CCCC1,test_scaffolds
C#CCN(C(=O)c1cnc(Cc2ccccc2)s1)c1nccs1,test_scaffolds
O=C(Cc1ccon1)Nc1ccc2[nH]c(C3CCCCC3)nc2c1,test_scaffolds
COC(=O)C(C)CN(C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(Cc1cccc(F)c1F)NCCOCc1ccccc1,test_scaffolds
O=C(Cc1ccc(F)cc1F)NCCOCc1ccccc1,test_scaffolds
O=C(Cc1c(F)cccc1F)NCCOCc1ccccc1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCCC(COC)C1,test_scaffolds
CCOCC1CCN(C(=O)Cc2c(CC)noc2CC)CC1,test_scaffolds
O=C(Cc1ccc(F)cc1F)NC1CCc2c(O)cccc21,test_scaffolds
O=C(Cc1cccc(F)c1F)NC1CCc2c(O)cccc21,test_scaffolds
O=C(Cc1c(F)cccc1F)NC1CCc2c(O)cccc21,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NC1CCc2c(O)cccc21,test_scaffolds
CCc1cnc(CN(C)C(=O)Cc2ccc(F)c(F)c2)s1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)Nc1cccc(-c2nc[nH]n2)c1,test_scaffolds
Cc1ccc(CC2CCCN2C(=O)c2cc(C(N)=O)cn2C)cc1,test_scaffolds
COc1cc(C)c(C(=O)N(C)C(C)Cc2cccs2)cc1OC,test_scaffolds
CCc1noc(CC)c1CC(=O)N(C)C(C)Cc1ccsc1,test_scaffolds
CN(Cc1cn[nH]c1)C(=O)Cc1c(F)cccc1F,test_scaffolds
CN(Cc1cn[nH]c1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1n[nH]c2c1c(C)nn2C,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1n[nH]c2c1c(C)nn2C,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1cc(C(=O)OC)ccn1,test_scaffolds
CCC(C)(CC(=O)OC)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(c1ccc(-c2cscn2)cc1)N(CC1CC1)CC(F)(F)F,test_scaffolds
Cc1nc(CNC(=O)c2cnc(Cc3ccccc3)s2)no1,test_scaffolds
CC(C)(C)C(C#N)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1n[nH]c2c1c(CC)nn2C,test_scaffolds
Cc1csc(Cn2cc(Br)cn2)n1,test_scaffolds
Cn1c(CCCNC(=O)Cc2cccc(F)c2F)nc2ccccc21,test_scaffolds
Cn1c(CCCNC(=O)Cc2c(F)cccc2F)nc2ccccc21,test_scaffolds
CC1CCCC(C#N)(NC(=O)CCC(=O)c2ccc(F)c(F)c2)C1,test_scaffolds
CN(Cc1ccc(S(C)=O)cc1)C(=O)Cc1cccc(F)c1F,test_scaffolds
CN(Cc1ccc(S(C)=O)cc1)C(=O)Cc1ccc(F)c(F)c1,test_scaffolds
O=C(c1ccc(-c2cscn2)cc1)N(CC(F)(F)F)C1CCC1,test_scaffolds
CCc1cnc(C(C)NC(=O)Cc2ccc(F)cc2F)s1,test_scaffolds
CCc1cnc(C(C)NC(=O)Cc2c(F)cccc2F)s1,test_scaffolds
CC(NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCCCC1C(C)C,test_scaffolds
Cc1cnc(C(C)NC(=O)Cc2ccc(F)c(F)c2)s1,test_scaffolds
O=C(CCSc1ccccn1)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
CCC1(CNC(=O)c2ccc(-c3cscn3)cc2)CC1,test_scaffolds
CC1(C)CCCC1NC(=O)CCSc1ccccn1,test_scaffolds
CNC(=O)C(C)NC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CC(C)(C)c1nc(CNC(=O)CCSc2ccccn2)no1,test_scaffolds
O=C(NCc1ccc(=O)[nH]c1)c1c(F)cc(Br)cc1F,test_scaffolds
O=C(NCc1ccc(=O)[nH]c1)c1c[nH]nc1-c1cccc(Cl)c1,test_scaffolds
O=C(NCc1ccc(=O)[nH]c1)c1c[nH]nc1-c1ccccc1F,test_scaffolds
O=C(NCc1ccc(=O)[nH]c1)c1c[nH]nc1-c1ccccc1Cl,test_scaffolds
CS(=O)c1ccc(CNC(=O)Cc2cccc(F)c2F)cc1,test_scaffolds
CS(=O)c1ccc(CNC(=O)Cc2ccc(F)cc2F)cc1,test_scaffolds
CS(=O)c1ccc(CNC(=O)Cc2c(F)cccc2F)cc1,test_scaffolds
COCC(C)(NC(=O)Cc1cccc(F)c1F)c1ccccc1,test_scaffolds
COCC(C)(NC(=O)Cc1ccc(F)cc1F)c1ccccc1,test_scaffolds
COCC(C)(NC(=O)Cc1ccc(F)c(F)c1)c1ccccc1,test_scaffolds
COCC(C)(NC(=O)Cc1c(F)cccc1F)c1ccccc1,test_scaffolds
Cc1cnc(C(C)(C)NC(=O)Cc2ccc(F)c(F)c2)s1,test_scaffolds
CC(NC(=O)Cc1ccc(F)cc1F)c1nc2ccccc2n1C,test_scaffolds
CC(NC(=O)Cc1cccc(F)c1F)c1nc2ccccc2n1C,test_scaffolds
CCOC(=O)CN(C(=O)Cc1ccc(F)c(F)c1)C1CCCC1,test_scaffolds
O=C(Cc1ccc(F)cc1F)N1CCC(OCC2CCCO2)CC1,test_scaffolds
CCN(Cc1ccccn1)C(=O)C(CC(C)C)N1CCCCC1=O,test_scaffolds
Cc1ccc(CNC(=O)Cc2ccc(F)c(F)c2)c(N(C)C)c1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)Cc1ccc(F)c(F)c1,test_scaffolds
CC(CNC(=O)c1c[nH]nc1-c1ccccc1F)c1cccs1,test_scaffolds
Cc1noc(C)c1CC(C)NC(=O)c1c[nH]nc1-c1ccccc1F,test_scaffolds
CN1CC(NC(=O)CCC(=O)c2ccc(F)c(F)c2)CCC1=O,test_scaffolds
O=C(NCC1(O)CCCCC1)c1c[nH]nc1-c1cccc(Cl)c1,test_scaffolds
CC(CNC(=O)Cc1ccc(F)cc1F)CN1CCOCC1,test_scaffolds
CC(CNC(=O)Cc1cccc(F)c1F)CN1CCOCC1,test_scaffolds
CC(CNC(=O)Cc1c(F)cccc1F)CN1CCOCC1,test_scaffolds
COc1cc(C)c(C(=O)NCC(C)CN2CCOCC2)cc1OC,test_scaffolds
CC(CNC(=O)Cc1ccc(F)cc1F)CC1(C)OCCO1,test_scaffolds
CC(CNC(=O)Cc1cccc(F)c1F)CC1(C)OCCO1,test_scaffolds
CC(CNC(=O)Cc1c(F)cccc1F)CC1(C)OCCO1,test_scaffolds
CC1CCN(C(=O)C(C)NS(=O)(=O)c2cnn(C)c2)C(C)C1,test_scaffolds
O=C(NCC1CCCCC1O)c1c[nH]nc1-c1ccccc1F,test_scaffolds
O=C(NCC1CCCC(O)C1)c1c[nH]nc1-c1cccc(Cl)c1,test_scaffolds
CC(NC(=O)c1c[nH]nc1-c1cccc(Cl)c1)c1cnn(C)c1,test_scaffolds
CC(NC(=O)c1c[nH]nc1-c1ccccc1F)c1cnn(C)c1,test_scaffolds
CC(NC(=O)c1c[nH]nc1-c1ccccc1Cl)c1cnn(C)c1,test_scaffolds
CC(C)c1cc(C(=O)N(CC(F)(F)F)C2CCCOC2)n(C)n1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCOC(c2ccccc2C)C1,test_scaffolds
COC(=O)N1CCC(NC(=O)c2ccc(-c3cscn3)cc2)C1,test_scaffolds
COC(=O)N1CCC(NC(=O)Cc2ccc(F)cc2F)C1,test_scaffolds
COC(=O)N1CCC(NC(=O)Cc2cccc(F)c2F)C1,test_scaffolds
COC(=O)N1CCC(NC(=O)Cc2c(F)cccc2F)C1,test_scaffolds
COC(=O)N1CCC(NC(=O)Cc2ccc(F)c(F)c2)C1,test_scaffolds
COc1cc(OC)c(NC(=O)c2c(C)nn3cccnc23)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)C2CCN(C(C)=O)C2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)c2cnc3sccn3c2=O)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)CCOc2ccccc2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)C2Cc3cccc(F)c3O2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)c2ccnc3ccccc23)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)CCCc2csc(C)n2)cc1F,test_scaffolds
CC(NS(=O)(=O)c1cnn(C)c1)C(=O)N1CCC(C(C)C)CC1,test_scaffolds
Cc1cnc(CNC(=O)C(C)NS(=O)(=O)c2cnn(C)c2)s1,test_scaffolds
Cc1cnc(CNC(=O)Cc2ccc(F)c(F)c2)s1,test_scaffolds
COC1CCCCC1NC(=O)CCC(=O)c1ccc(F)c(F)c1,test_scaffolds
NC(=O)C1CCCC1NC(=O)Cc1ccc(F)cc1F,test_scaffolds
NC(=O)C1CCCC1NC(=O)Cc1ccc(F)c(F)c1,test_scaffolds
COc1cc(OC)c(NC(=O)c2ccc3cc[nH]c3c2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)c2cccc(-n3ccnc3)c2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)C2CCC(C)CC2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)C2Oc3ccccc3C2C)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)c2cccc(-n3cncn3)c2)cc1F,test_scaffolds
CCn1nc(C)c(NC(=O)c2ccc(-c3cscn3)cc2)c1C,test_scaffolds
COc1cc(OC)c(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)C2Cc3cc(F)ccc3O2)cc1F,test_scaffolds
CCCn1cc(NC(=O)c2ccc(-c3cscn3)cc2)cn1,test_scaffolds
CCCn1cc(NC(=O)C(C)NS(=O)(=O)c2cnn(C)c2)cn1,test_scaffolds
NC(=O)COc1cccc(CNC(=O)Cc2ccc(F)cc2F)c1,test_scaffolds
NC(=O)COc1cccc(CNC(=O)Cc2cccc(F)c2F)c1,test_scaffolds
NC(=O)COc1cccc(CNC(=O)Cc2c(F)cccc2F)c1,test_scaffolds
NC(=O)COc1cccc(CNC(=O)Cc2ccc(F)c(F)c2)c1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)c1cnccn1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)CCc1c(C)noc1C,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)C1CCCO1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)C(C)Sc1nncn1C,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)c1cnn(-c2ccccn2)c1C,test_scaffolds
O=C(Cc1ccc(F)cc1F)Nc1cc(C2CCOCC2)[nH]n1,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1cc(C2CCOCC2)[nH]n1,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1cc(C2CCOCC2)[nH]n1,test_scaffolds
O=C(Cc1cccc(F)c1F)Nc1cc(C2CCOCC2)[nH]n1,test_scaffolds
O=C(Cc1c(F)cccc1F)Nc1cc(C2CCOCC2)[nH]n1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)Nc1cc(C2CCOCC2)[nH]n1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)c1cnc2c(c1)c(C)nn2C,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)c1ccccc1-n1cnnn1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)CSc1nncn1C(C)C,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)c1ccc2nncn2c1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)C(C)Cc1c(C)noc1C,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)CC1OC(=O)c2ccccc21,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)c1sccc1-n1cnnn1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)CCc1nc(C2CC2)no1,test_scaffolds
Cc1cnc(C(=O)NCCc2ccc(F)cc2C)cn1,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1c[nH]nc1-c1ccccc1F,test_scaffolds
COc1cc(C)c(C(=O)NCCC(O)c2ccccc2)cc1OC,test_scaffolds
CC(C)Cn1cc(NC(=O)c2ccc(-c3cscn3)cc2)cn1,test_scaffolds
CN(CCc1cccs1)C(=O)c1c[nH]nc1-c1cccc(Cl)c1,test_scaffolds
CN(CCc1cccs1)C(=O)c1c[nH]nc1-c1ccccc1F,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)N(Cc1ccccc1)CC(F)F,test_scaffolds
Cn1ncnc1CNC(=O)c1c[nH]nc1-c1cccc(Cl)c1,test_scaffolds
Cn1ncnc1CNC(=O)c1c[nH]nc1-c1ccccc1F,test_scaffolds
Cn1ncnc1CNC(=O)c1c[nH]nc1-c1ccccc1Cl,test_scaffolds
CC(C)(O)CNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1F)NCc1nc2ccc(F)cc2[nH]1,test_scaffolds
O=C(Cc1c(F)cccc1F)NCc1nc2ccc(F)cc2[nH]1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCc1nc2ccc(F)cc2[nH]1,test_scaffolds
Cc1nc(C)c(C(=O)NCC2CC23CCc2ccccc23)o1,test_scaffolds
COc1ccc(-n2cc(CNC(=O)C3CCC3)nn2)cc1,test_scaffolds
COc1cc(C)c(C(=O)NCC(C)(O)c2cnn(C)c2)cc1OC,test_scaffolds
Cc1cc(C(C)(O)CNC(=O)Cc2ccc(F)c(F)c2)c(C)o1,test_scaffolds
COc1ccc(-n2cc(CNC(=O)C3CCN(C(C)=O)C3)nn2)cc1,test_scaffolds
COc1ccc(-n2cc(CNC(=O)CC3=CCCCC3)nn2)cc1,test_scaffolds
COc1ccc(-n2cc(CNC(=O)C3CC(=O)N(C)C3)nn2)cc1,test_scaffolds
COc1ccc(-n2cc(CNC(=O)Cc3ccc(C)nc3)nn2)cc1,test_scaffolds
COc1ccc(-n2cc(CNC(=O)C3(C#N)CCCCC3)nn2)cc1,test_scaffolds
COc1ccc(-n2cc(CNC(=O)c3cc4ccccc4o3)nn2)cc1,test_scaffolds
COc1ccc(-n2cc(CNC(=O)Cc3c(C)noc3C)nn2)cc1,test_scaffolds
COc1ccc(-n2cc(CNC(=O)c3ccnc(F)c3)nn2)cc1,test_scaffolds
COc1ccc(-n2cc(CNC(=O)C3CCC(C)CC3)nn2)cc1,test_scaffolds
COc1ccc(-n2cc(CNC(=O)C3CCCC(C)C3)nn2)cc1,test_scaffolds
COc1ccc(-n2cc(CNC(=O)c3ccc4[nH]ccc4c3)nn2)cc1,test_scaffolds
COc1ccc(-n2cc(CNC(=O)C3(C#N)CCC3)nn2)cc1,test_scaffolds
O=C(NCc1cn(-c2ccccc2)nn1)C1CCC1,test_scaffolds
O=C(NCc1cn(-c2ccccc2)nn1)c1ccncc1,test_scaffolds
Cc1c(C(=O)NCc2cn(-c3ccccc3)nn2)oc2ccccc12,test_scaffolds
O=C(NCc1cn(-c2ccccc2)nn1)C1CCCCCC1,test_scaffolds
COc1cccc2cc(C(=O)NCc3cn(-c4ccccc4)nn3)oc12,test_scaffolds
CC(=O)N1CCC(C(=O)NCc2cn(-c3ccccc3)nn2)C1,test_scaffolds
O=C(NCc1cn(-c2ccccc2)nn1)C1CCCCC1,test_scaffolds
O=C(NCc1cn(-c2ccccc2)nn1)c1cc2cc(F)ccc2o1,test_scaffolds
O=C(Nc1ccccc1-c1ncc[nH]1)c1ccc(-c2cscn2)cc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1cn(-c2ccccc2)nn1,test_scaffolds
CN1CC(C(=O)NCc2cn(-c3ccccc3)nn2)CC1=O,test_scaffolds
CSc1cc(C(=O)NCc2cn(-c3ccccc3)nn2)ccn1,test_scaffolds
COCc1nc(C(=O)NCc2cn(-c3ccccc3)nn2)cs1,test_scaffolds
COCCN1CC(C(=O)NCc2cn(-c3ccccc3)nn2)CC1=O,test_scaffolds
Cc1nc(CNC(=O)Cc2ccc(F)cc2F)sc1C,test_scaffolds
Cc1nc(CNC(=O)Cc2cccc(F)c2F)sc1C,test_scaffolds
Cc1nc(CNC(=O)Cc2c(F)cccc2F)sc1C,test_scaffolds
Cc1ccc(CC(=O)NCc2cn(-c3ccccc3)nn2)cn1,test_scaffolds
N#CC1(C(=O)NCc2cn(-c3ccccc3)nn2)CCCCC1,test_scaffolds
COc1ccc(C(=O)NCc2cn(-c3ccccc3)nn2)nn1,test_scaffolds
Cc1cc(C)n2nc(C(=O)NCc3cn(-c4ccccc4)nn3)nc2n1,test_scaffolds
O=C(NCc1cn(-c2ccccc2)nn1)c1cc2ccccc2o1,test_scaffolds
Cc1noc(C)c1CC(=O)NCc1cn(-c2ccccc2)nn1,test_scaffolds
O=C(NCc1cn(-c2ccccc2)nn1)c1cnn(-c2ccccc2)c1,test_scaffolds
CCN1CC(C(=O)NCc2cn(-c3ccccc3)nn2)CC1=O,test_scaffolds
Cc1noc(C)c1C(C)C(=O)NCc1cn(-c2ccccc2)nn1,test_scaffolds
CCSc1cc(C(=O)NCc2cn(-c3ccccc3)nn2)ccn1,test_scaffolds
Cc1nc(CCCC(=O)NCc2cn(-c3ccccc3)nn2)cs1,test_scaffolds
O=C(CC=Cc1cccc(F)c1)NCc1cn(-c2ccccc2)nn1,test_scaffolds
O=C(CN1CCCS1(=O)=O)NCc1cn(-c2ccccc2)nn1,test_scaffolds
Cc1cc2cc(C(=O)NCc3cn(-c4ccccc4)nn3)oc2cc1C,test_scaffolds
CCN(CC(=O)NCc1cn(-c2ccccc2)nn1)c1ccccc1,test_scaffolds
Cc1ccc(C=CCC(=O)NCc2cn(-c3ccccc3)nn2)cc1,test_scaffolds
O=C(CC=Cc1ccccc1F)NCc1cn(-c2ccccc2)nn1,test_scaffolds
O=C(NCc1cn(-c2ccccc2)nn1)c1cccc2c1OCCO2,test_scaffolds
O=C(NCc1cn(-c2ccccc2)nn1)c1cc2ccccc2oc1=O,test_scaffolds
CC(=O)Nc1nc(C(=O)NCc2cn(-c3ccccc3)nn2)cs1,test_scaffolds
O=C(CC1OC(=O)c2ccccc21)NCc1cn(-c2ccccc2)nn1,test_scaffolds
CC(C)N1CC(C(=O)NCc2cn(-c3ccccc3)nn2)CC1=O,test_scaffolds
O=C(Cc1ccc2ccccc2c1)NCc1cn(-c2ccccc2)nn1,test_scaffolds
CC1CCC(C(=O)NCc2cn(-c3ccccc3)nn2)CC1,test_scaffolds
CC1CCCC(C(=O)NCc2cn(-c3ccccc3)nn2)C1,test_scaffolds
CCC(C(=O)NCc1cn(-c2ccccc2)nn1)c1c(C)noc1C,test_scaffolds
O=C(CCc1nc(C2CC2)no1)NCc1cn(-c2ccccc2)nn1,test_scaffolds
Cc1ccnc2nc(C(=O)NCc3cn(-c4ccccc4)nn3)nn12,test_scaffolds
Cc1ccc2oc(C(=O)NCc3cn(-c4ccccc4)nn3)cc2c1,test_scaffolds
O=C(NCc1cn(-c2ccccc2)nn1)c1cscn1,test_scaffolds
O=C(NCc1cn(-c2ccccc2)nn1)c1cc2cccc(F)c2o1,test_scaffolds
Cc1c(C(=O)NCc2cn(-c3ccccc3)nn2)oc2c(C)cccc12,test_scaffolds
O=C(NCc1cn(-c2ccccc2)nn1)c1ccc2[nH]ccc2c1,test_scaffolds
N#CC1(C(=O)NCc2cn(-c3ccccc3)nn2)CCC1,test_scaffolds
CC(C)CCn1cc(C(=O)NCc2cn(-c3ccccc3)nn2)nn1,test_scaffolds
COC(C)C(=O)NCc1ccc(C)cc1OCC1CC1,test_scaffolds
Cc1ccc(CNC(=O)C2CCC2)c(OCC2CC2)c1,test_scaffolds
CC(=O)NCC(=O)NCc1ccc(C)cc1OCC1CC1,test_scaffolds
Cc1ccc(CNC(=O)Cn2c(C)csc2=O)c(OCC2CC2)c1,test_scaffolds
CN(Cc1ncnn1C)C(=O)c1c[nH]nc1-c1cccc(Cl)c1,test_scaffolds
CN(Cc1ncnn1C)C(=O)c1c[nH]nc1-c1ccccc1F,test_scaffolds
CN(Cc1ncnn1C)C(=O)c1c[nH]nc1-c1ccccc1Cl,test_scaffolds
Cc1ccc(CNC(=O)c2c(C)noc2C)c(OCC2CC2)c1,test_scaffolds
Cc1ccc(CNC(=O)c2cc(C)on2)c(OCC2CC2)c1,test_scaffolds
CC(=O)NC(C)(C)C(=O)NCc1ccc(C)cc1OCC1CC1,test_scaffolds
CC(=O)N(C)CC(=O)NCc1ccc(C)cc1OCC1CC1,test_scaffolds
CC(C)(CCC(=O)OC(C)(C)C)NC(=O)c1ccc2ncccc2c1,test_scaffolds
Cc1ccc(CNC(=O)c2occc2C)c(OCC2CC2)c1,test_scaffolds
Cc1ccc(CNC(=O)C2(C#N)CCC2)c(OCC2CC2)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Cc1c[nH]c2ccc(Cl)cc12,test_scaffolds
CCc1noc(CC)c1CNC(=O)Cc1c[nH]c2cccc(C)c12,test_scaffolds
CCc1noc(CC)c1CNC(=O)Cc1ccon1,test_scaffolds
CC(C)(CCC(=O)OC(C)(C)C)NC(=O)c1cccc2ncccc12,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1ncoc1C1CCCO1,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1c(C)nn2cccnc12,test_scaffolds
CCc1noc(CC)c1CNC(=O)C1CCCCC1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Cc1c[nH]c2cc(C)ccc12,test_scaffolds
CCc1noc(CC)c1CNC(=O)C1CC(=O)N(C)C1,test_scaffolds
CCCC(=O)N1CCCCC1C(=O)NCc1c(CC)noc1CC,test_scaffolds
CCc1noc(CC)c1CNC(=O)Cc1cn(CC)c2ccccc12,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1cc2ccccc2[nH]1,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1cc(COC)on1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Cc1nc2nc(C)cc(C)n2n1,test_scaffolds
CCc1noc(CC)c1CNC(=O)C1(C#N)CCCCC1,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1cc(C)on1,test_scaffolds
CCC(=O)N1CCCCC1C(=O)NCc1c(CC)noc1CC,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1ccc(-c2ccco2)nc1C,test_scaffolds
CCc1noc(CC)c1CNC(=O)Cc1c[nH]c2ccc(F)cc12,test_scaffolds
CCc1noc(CC)c1CNC(=O)C1COc2ccccc2O1,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1cc(C(C)CC)no1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Cc1coc2cc(C)ccc12,test_scaffolds
CCc1noc(CC)c1CNC(=O)CSc1ccc2c(c1)CCC2,test_scaffolds
CCc1noc(CC)c1CNC(=O)C1CC(=O)N(CC)C1,test_scaffolds
CCc1noc(CC)c1CNC(=O)C1CC=CCC1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Cc1c[nH]c2ccc(OC)cc12,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1cc2ccccc2n1C,test_scaffolds
CCc1noc(CC)c1CNC(=O)C1CC(=O)N(C(C)C)C1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Cc1c[nH]c2cc(F)ccc12,test_scaffolds
CCc1noc(CC)c1CNC(=O)C(C)OC1CCCC(C)C1,test_scaffolds
CCc1noc(CC)c1CNC(=O)C(C(C)C)N1CCCC1=O,test_scaffolds
CCc1noc(CC)c1CNC(=O)C1CCC(C)CC1,test_scaffolds
CCc1noc(CC)c1CNC(=O)C1CCCC(C)C1,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1cccc(-n2cccn2)n1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Cc1c[nH]c2cc(Cl)ccc12,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1c(-c2ccccc2)noc1C,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1ccc2[nH]ccc2c1,test_scaffolds
CC(C)CC1(CNC(=O)C2CCCN(S(C)(=O)=O)C2)CCCC1,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1nc(C)ccc1OC,test_scaffolds
CC1(C)CN(C(=O)c2c[nH]nc2-c2ccccc2F)C1(C)C,test_scaffolds
COCC(O)CN(C)C(=O)c1ccc(-c2ccc(Cl)cc2)s1,test_scaffolds
COCC(O)CN(C)C(=O)c1cc(C)nc2ccc(OC)cc12,test_scaffolds
COCC(O)CN(C)C(=O)C1(c2ccc(C)c(OC)c2)CCCC1,test_scaffolds
COCC(O)CN(C)C(=O)c1cc(C)c(-c2ccc(F)cc2)s1,test_scaffolds
CCOCC1CCN(C(=O)c2cnc(Cc3ccccc3)s2)C1,test_scaffolds
Cc1ccc(CNC(=O)C2CCC2)c(OCC2CCOC2)c1,test_scaffolds
Cc1ccc(CNC(=O)c2cc(C)oc2C)c(OCC2CCOC2)c1,test_scaffolds
Cc1ccc(CNC(=O)C(C)n2cncn2)c(OCC2CCOC2)c1,test_scaffolds
COCC1CCCN1C(=O)c1cnc(Cc2ccccc2)s1,test_scaffolds
O=C(NCc1n[nH]c(=O)[nH]1)c1c(F)cc(Br)cc1F,test_scaffolds
O=C(Cc1ccc(F)cc1F)NCc1n[nH]c(=O)[nH]1,test_scaffolds
O=C(Cc1cccc(F)c1F)NCc1n[nH]c(=O)[nH]1,test_scaffolds
O=C(Cc1c(F)cccc1F)NCc1n[nH]c(=O)[nH]1,test_scaffolds
COc1cc(C)c(C(=O)NCc2n[nH]c(=O)[nH]2)cc1OC,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCc1n[nH]c(=O)[nH]1,test_scaffolds
Cc1ccc(CNC(=O)c2cc(C)no2)c(OCC2CCOC2)c1,test_scaffolds
Cc1ccc(CNC(=O)c2ccoc2)c(OCC2CCOC2)c1,test_scaffolds
Cc1ccc(CNC(=O)C2(C#N)CCC2)c(OCC2CCOC2)c1,test_scaffolds
CCC1(CNC(=O)CCC(=O)c2ccc(F)c(F)c2)CC1,test_scaffolds
CC(NS(=O)(=O)c1cnn(C)c1)C(=O)N1CC2CCCCC2C1,test_scaffolds
NC(=O)c1ccc(CNC(=O)c2c[nH]nc2-c2cccc(Cl)c2)o1,test_scaffolds
NC(=O)c1ccc(CNC(=O)c2c[nH]nc2-c2ccccc2F)o1,test_scaffolds
NC(=O)c1ccc(CNC(=O)c2c[nH]nc2-c2ccccc2Cl)o1,test_scaffolds
CCC1(CNC(=O)C(C)NS(=O)(=O)c2cnn(C)c2)CCC1,test_scaffolds
COc1cc(OC)c(NC(=O)CCn2cncn2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)c2ccc(-n3cncn3)cc2)cc1F,test_scaffolds
CC(NC(=O)c1ccon1)c1cc(F)ccc1N1CCC(O)CC1,test_scaffolds
COc1cc(OC)c(NC(=O)c2cc(-c3cccs3)n[nH]2)cc1F,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)CN(C)C(=O)C(C)n1cccn1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)CSc1nncn1C,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)c1cnc2[nH]nc(C)c2c1,test_scaffolds
Cc1noc(CCCC(=O)NCCc2ccc(F)cc2C)n1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)Cn1ccccc1=O,test_scaffolds
Cc1ccc(CNC(=O)c2cn(C)nc2C)c(Oc2ccccc2)c1,test_scaffolds
Cc1ccc(CNC(=O)c2c(C)nn(C)c2C)c(Oc2ccccc2)c1,test_scaffolds
Cc1ccc(CNC(=O)c2cnn(C)c2C)c(Oc2ccccc2)c1,test_scaffolds
Cc1ccc(CNC(=O)c2ccn(C)c(=O)c2)c(Oc2ccccc2)c1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)NCc1cn(-c2ccccc2)nn1,test_scaffolds
O=C(CNC(=O)C1CCCC1)NCc1cn(-c2ccccc2)nn1,test_scaffolds
CNC(=O)C(C)CN(C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cc1ccc(CNC(=O)CN(C)C(N)=O)c(OCC2CC2)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1cc(-c2csc(C)n2)c[nH]1,test_scaffolds
CCc1noc(CC)c1CNC(=O)C1CCC(C(N)=O)CC1,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1[nH]nc2c1CCCC2,test_scaffolds
CCc1noc(CC)c1CNC(=O)C(C)NC(=O)C1CCCCC1,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1cc2ccc(C)cc2[nH]1,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1csnn1,test_scaffolds
Cc1ccc(CNC(=O)c2ccc(=O)n(C)n2)c(OC2CCCC2)c1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NCC2(CC(C)C)CCCC2)o1,test_scaffolds
CC(C)CC1(CNC(=O)C(C)NC(=O)c2ccco2)CCCC1,test_scaffolds
CCN(CC(O)c1ccc(C)cc1)C(=O)C1(c2cccc(F)c2)CC1,test_scaffolds
CCN(CC(O)c1ccc(C)cc1)C(=O)C1COc2ccccc2O1,test_scaffolds
CCN(CC(O)c1ccc(C)cc1)C(=O)c1nccnc1N,test_scaffolds
CCN(CC(O)c1ccc(C)cc1)C(=O)C(C)Cc1c(C)noc1C,test_scaffolds
NC(=O)C1CCCCC1NC(=O)CCC(=O)c1ccc(F)c(F)c1,test_scaffolds
NC(=O)C1CCC(CNC(=O)c2c[nH]nc2-c2ccccc2F)CC1,test_scaffolds
CCOC(=O)C(C)CNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cc1ccc(CNC(=O)c2cnn(C)c2)c(Oc2ccccc2)c1,test_scaffolds
CN(CC(O)CN1CCOCC1)C(=O)Cc1c(F)cccc1F,test_scaffolds
CCC(NC(=O)c1ccc(-c2cscn2)cc1)C(=O)OC,test_scaffolds
O=C(CCn1ccccc1=O)NC1CCN(c2c(F)cccc2F)C1,test_scaffolds
O=C(CSc1ccncc1)NC1CCN(c2c(F)cccc2F)C1,test_scaffolds
O=C(NC1CCN(c2c(F)cccc2F)C1)c1cnccn1,test_scaffolds
Cc1ccc(C(=O)NC2CCN(c3c(F)cccc3F)C2)c(=O)[nH]1,test_scaffolds
Cc1cnc(C(=O)NC2CCN(c3c(F)cccc3F)C2)cn1,test_scaffolds
O=C(CC1C=CCC1)NC1CCN(c2c(F)cccc2F)C1,test_scaffolds
Cc1noc(C)c1CCC(=O)NC1CCN(c2c(F)cccc2F)C1,test_scaffolds
O=C(Cn1cnnn1)Nc1cc(-c2cc(Cl)cc(Cl)c2)[nH]n1,test_scaffolds
COc1ccc(Nc2nc(C(=O)N(C)CC(O)C3CC3)cs2)cc1,test_scaffolds
CN(CC(O)C1CC1)C(=O)c1ccc(OCC2CCCO2)cc1,test_scaffolds
CN(CC(O)C1CC1)C(=O)C1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
CN(CC(O)C1CC1)C(=O)CCC(=O)N1CCc2sccc2C1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)N(C)CC(O)C1CC1,test_scaffolds
Cc1nc2cc(C(=O)N(C)CC(O)C3CC3)ccc2n1-c1ccccc1,test_scaffolds
CN(CC(O)C1CC1)C(=O)c1cccc(OCC2CCCO2)c1,test_scaffolds
CN(CC(O)C1CC1)C(=O)CCC(=O)c1ccc2c(c1)CCC2,test_scaffolds
COc1ccc2c(c1)CCCC2CC(=O)N(C)CC(O)C1CC1,test_scaffolds
COc1ccc2cc(C(=O)N(C)CC(O)C3CC3)c(C)nc2c1,test_scaffolds
Cc1ccc2cc(C(=O)N(C)CC(O)C3CC3)c(C)nc2c1,test_scaffolds
CN(CC(O)C1CC1)C(=O)CCc1cc(Br)cs1,test_scaffolds
CN(CC(O)C1CC1)C(=O)CCn1cnc2ccccc2c1=O,test_scaffolds
COC(=O)c1cc(C(=O)N(C)CC(O)C2CC2)n(-c2ccccc2)n1,test_scaffolds
CC(C(=O)N(C)CC(O)C1CC1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
CC1CCc2sc(C(=O)N(C)CC(O)C3CC3)cc2C1,test_scaffolds
CC(C)Cn1ncc2cc(C(=O)N(C)CC(O)C3CC3)cnc21,test_scaffolds
COc1cc(OC)c(NC(=O)CCc2ccncc2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)c2cccc3cn[nH]c23)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1F,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)Cc1n[nH]c2ccccc12,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)c1cccc2cn[nH]c12,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)c1nccnc1N,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)c1nccnc1C(N)=O,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CNC(C)=O,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)C(C)CCOc1ccccc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)Cc1ccc(C)s1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)C(C)OCc1ccccc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)Cc1c[nH]c2cccc(C)c12,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCNC(=O)OC,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCCNC(=O)c1ccco1,test_scaffolds
CCSc1ccc(C(=O)NC2CCCn3nc(CC)nc32)cn1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCCC(C)(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCCNC(=O)OC,test_scaffolds
CCCC(C)C(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CN(C)S(=O)(=O)CC,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)C(C)OCCC(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)C(C)c1cccs1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCOCC(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCCSc1ccccc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)C1CCCCC1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)C(C)CC,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1ccc(OC(C)C)nc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCCOc1ccccc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)C1Cc2ccccc2C(=O)O1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCNC(=O)OC(C)(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1cccc2ncccc12,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1ccc(C(F)(F)F)nc1,test_scaffolds
CCCCCC(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
N#Cc1ccc2ncnc(NCCc3ccccc3)c2c1,test_scaffolds
Cc1nsc(NCc2cccc(C(F)(F)F)c2)n1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1csc(COC)n1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCC(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCCOc1cccnc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1ccc(C)nc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCCN(C)C(=O)OC,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1cc2ccccc2[nH]1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)COCCOC,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1cccnc1OC,test_scaffolds
CCOc1ncc(C(=O)NC2CCCn3nc(CC)nc32)cc1Cl,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CSc1nnnn1C1CC1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)C1CC1c1ccc(C)s1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CN(C)C(=O)OC(C)(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)C(C)CCOC,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1cc(=O)[nH]c2ccccc12,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CC(CC)C(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)Cc1c[nH]c2ccc(F)cc12,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)Cc1cccs1,test_scaffolds
CCOCC(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCCOC,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CNC(=O)OC,test_scaffolds
CCCCOC(C)C(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)Cc1c(C)noc1C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCOCC(F)(F)F,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCCOc1cccc(C)c1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCC(=O)N(CC)CC,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1cccnc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CC(C)(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCOC,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CC1CCCCC1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCCCOC,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCCOc1ccc(F)cc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CN1CCCS1(=O)=O,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CC(C)CC(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)Cc1c[nH]c2c(C)cccc12,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CN(C)C(C)=O,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)COCC(F)(F)F,test_scaffolds
CCCOCC(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1ccc(-n2cccn2)cc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CC(C)C,test_scaffolds
C=CCCOC(C)C(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCCOc1ccccc1C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1cc2ccccc2n1C,test_scaffolds
CCOC(C)C(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)Cc1cn(C)c2ccccc12,test_scaffolds
CCCCC1CCC(C(=O)NC2CCCn3nc(CC)nc32)CC1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)C1CCCC(C(F)(F)F)C1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)Cc1c[nH]c2cc(F)ccc12,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CC1CC(C)CC(C)(C)C1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1ccc(SC)nc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCCNC(=O)C(C)(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)C(C)OCC(F)(F)F,test_scaffolds
CCCCOCC(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)C1CCC(C)CC1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)C1CCCC(C)C1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCCOc1cccc(F)c1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1cccc(-n2cccn2)n1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)COCc1ccccc1Cl,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CC(C)C(C)(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CN(C)S(C)(=O)=O,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)Cc1c[nH]c2ccccc12,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1cscn1,test_scaffolds
CCOCCCC(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCNC(=O)c1ccco1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1ccc(N(CC)CC)nc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)Cc1c(CC)noc1CC,test_scaffolds
CC(C)(C)OC(=O)Nc1ccc(CCNC(=O)c2cnccn2)cc1,test_scaffolds
CC(C)(C)OC(=O)Nc1ccc(CCNC(=O)C2CCOC2)cc1,test_scaffolds
CC(C)(C)OC(=O)Nc1ccc(CCNC(=O)C2CCCO2)cc1,test_scaffolds
CCC(=O)NCC(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CNC(=O)OC(C)(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)C(C)NC(=O)C(C)(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)C1CN(C)CCO1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CNC(=O)CC(C)(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CNS(C)(=O)=O,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCC(=O)c1ccc(C)cc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CNC(=O)C(C)(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)C(C)NC(=O)c1ccco1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1cc2ccc(C)cc2[nH]1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CCNC(N)=O,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CNC(=O)OCC(F)(F)F,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CNC(=O)CCC(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)C(C)NC(=O)OC(C)(C)C,test_scaffolds
CCCC(=O)NCC(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
Cc1cccc(C)c1NCC(=O)NCc1cn(-c2ccccc2)nn1,test_scaffolds
Cn1c(=O)[nH]c2cc(C(=O)NCc3cn(-c4ccccc4)nn3)ccc21,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)C1CC1C,test_scaffolds
COc1ccccc1NCC(=O)NCc1cn(-c2ccccc2)nn1,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)CCc1nc(C)no1,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)CCc1ccc(C)o1,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)c1ccoc1C,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)c1cc(COC)on1,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)C1CC1,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)Cn1cnnn1,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)c1ccon1,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)Cn1nnnc1C(C)C,test_scaffolds
COC(=O)c1cc(C(=O)NCc2cn(-c3ccccc3)nn2)ccn1,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)CCOC1CCOCC1,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)c1ccoc1,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)CCC1CCCO1,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)c1oc(C)nc1C,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)C1CCC(=O)N1,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)CN1CCCOC1=O,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)C1CCCN(C(N)=O)C1,test_scaffolds
Cc1ccc(CNC(=O)C(C)NC(N)=O)c(OCC2CC2)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)CCn1cnc2ccccc21,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1cc2c(F)cccc2[nH]1,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1ccc(-c2n[nH]c(C)n2)cc1,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1cc2cc(F)ccc2[nH]1,test_scaffolds
CCc1noc(CC)c1CNC(=O)CNC(=O)NC1CCCCC1,test_scaffolds
CCc1noc(CC)c1CNC(=O)c1cccc2cn[nH]c12,test_scaffolds
CCc1noc(CC)c1CNC(=O)C(CC)N1CCCC1=O,test_scaffolds
CN1CCOC(C(=O)N(C)C2CCC(C)(C)CC2)C1,test_scaffolds
CC(C)CC1(CNC(=O)c2ccc(S(N)(=O)=O)o2)CCCC1,test_scaffolds
CN1CCC(C(=O)Nc2ccc(Cl)c(Br)c2)CC1=O,test_scaffolds
COc1ccc(F)c(NC(=O)c2ccccc2Cn2cncn2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)C2Cc3ccccc3N2C(C)=O)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2c(C)nn3c(C)cc(C)nc23)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2cnc3sccn3c2=O)c1,test_scaffolds
COc1ccc(F)c(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)CCCNC(=O)c2ccsc2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)CCOc2ccccc2OC)c1,test_scaffolds
COc1ccc(F)c(NC(=O)CCCc2csc(C)n2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)CCOc2cccc(C(N)=O)c2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)CC2OCCc3ccccc32)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2ccc(-n3nc(C)cc3C)nc2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)CCc2nc(-c3ncccn3)no2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)CN2CCCS2(=O)=O)c1,test_scaffolds
COc1ccc(F)c(NC(=O)CCn2cncn2)c1,test_scaffolds
COc1ccc(OCCC(=O)Nc2cc(OC)ccc2F)cc1,test_scaffolds
COc1ccc(F)c(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2cccc(-n3cncn3)c2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)C2CCC(C)CC2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)C2CCC(C(N)=O)CC2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2coc3ccccc23)c1,test_scaffolds
COc1ccc(F)c(NC(=O)CN(C)C(=O)C(C)n2cccn2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)CCCNC(=O)C2CC2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)CCNC(=O)c2cccs2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)Cn2c(C)csc2=O)c1,test_scaffolds
COc1ccc(F)c(NC(=O)C2Cc3cc(F)ccc3O2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)CCOc2ccc(C)cc2OC)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2c(C)nn3cccnc23)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2ccc(-n3nc(C)nc3C)cc2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)C(C(C)C)N2CC(C)OC(C)C2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2cccc3c2OCCO3)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)Cn2ccc3cc(OC)ccc32)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2ccc3c(c2)NC(=O)CO3)c1,test_scaffolds
COc1ccc(F)c(NC(=O)CNC(=O)COc2ccccc2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)C2CCN(C(C)=O)C2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)C2Oc3ccccc3C2C)c1,test_scaffolds
COc1ccc(F)c(NC(=O)C(C)Cc2c(C)noc2C)c1,test_scaffolds
COc1ccc(F)c(NC(=O)Cc2coc(-c3cccs3)n2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)C2CCN(c3ncccn3)CC2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)CCc2c(C)noc2C)c1,test_scaffolds
COc1ccc(F)c(NC(=O)CCNC(=O)c2ccsc2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)CCOc2ccccc2)c1,test_scaffolds
CC(CC1CCCC1)C(=O)N1CCN(C(C)C(=O)N2CCCC2)CC1,test_scaffolds
CC(C(=O)N1CCN(C(C)C(=O)N2CCCC2)CC1)c1ccsc1,test_scaffolds
Cc1[nH]ccc1C(=O)N1CCN(C(C)C(=O)N2CCCC2)CC1,test_scaffolds
CC(C(=O)N1CCCC1)N1CCN(C(=O)c2cscn2)CC1,test_scaffolds
Cn1cc(NC(=O)CC2CCCC2)cc(Br)c1=O,test_scaffolds
Cn1cc(NC(=O)c2n[nH]c3c2CCC3)cc(Br)c1=O,test_scaffolds
Cn1cc(NC(=O)C2(c3ccccc3)CC2)cc(Br)c1=O,test_scaffolds
Cn1cc(NC(=O)CC2CCC2)cc(Br)c1=O,test_scaffolds
CC(NC(=O)C1CCC(=O)N1)c1cccc(N2CCCC2)c1,test_scaffolds
COC(=O)N1CCCC1C(=O)NC(C)c1cccc(N2CCCC2)c1,test_scaffolds
Cc1noc(C)c1C(C)C(=O)NC(C)c1cccc(N2CCCC2)c1,test_scaffolds
CC(NC(=O)c1[nH]nc2c1CCCC2)c1cccc(N2CCCC2)c1,test_scaffolds
Cc1noc(C)c1CC(=O)NC(C)c1cccc(N2CCCC2)c1,test_scaffolds
CC(=O)N1CCC(C(=O)NC(C)c2cccc(N3CCCC3)c2)C1,test_scaffolds
N#CCCN(CCC(F)(F)F)C(=O)C1CSc2ccccc21,test_scaffolds
N#CCCN(CCC(F)(F)F)C(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
N#CCCN(CCC(F)(F)F)C(=O)c1ccc2ncccc2c1,test_scaffolds
Cc1nn(C)c2sc(C(=O)N(CCC#N)CCC(F)(F)F)cc12,test_scaffolds
N#CCCN(CCC(F)(F)F)C(=O)c1ccc2ccccc2n1,test_scaffolds
N#CCCN(CCC(F)(F)F)C(=O)c1[nH]nc2c1CCCC2,test_scaffolds
N#CCCN(CCC(F)(F)F)C(=O)c1cnc2ccccn2c1=O,test_scaffolds
CC1CN(C(=O)C2CC(=O)Nc3ccccc32)c2ccccc2S1,test_scaffolds
CC1CN(C(=O)CC2C=CCC2)c2ccccc2S1,test_scaffolds
C#CCN1CCC(C(=O)N2CC(C)Sc3ccccc32)CC1,test_scaffolds
CC1CN(C(=O)CCOCC2CCCO2)c2ccccc2S1,test_scaffolds
Cc1cc(C(=O)N2CC(C)Sc3ccccc32)on1,test_scaffolds
CN(CCOCC1CC1)C(=O)C1CC1c1cccc(F)c1F,test_scaffolds
Cc1cc(C)c(C(=O)N(C)CCOCC2CC2)o1,test_scaffolds
Cc1ccc2oc(C(=O)N(C)CCOCC3CC3)cc2c1,test_scaffolds
Cc1cc(C)n(C(C)C(=O)N(C)CCOCC2CC2)n1,test_scaffolds
CN(CCOCC1CC1)C(=O)c1cncn1-c1ccccc1,test_scaffolds
CN(CCOCC1CC1)C(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
CC1CN(C(=O)c2cn(CC(N)=O)nn2)c2ccccc2S1,test_scaffolds
Cc1c(C(=O)N(C)CCOCC2CC2)sc2ccc(F)cc12,test_scaffolds
CC1CN(C(=O)C2CCN(C(=O)C(C)C)CC2)c2ccccc2S1,test_scaffolds
CN(CCOCC1CC1)C(=O)c1ccn(C)c(=O)c1,test_scaffolds
Cc1nc(-c2cnn(C)c2)sc1C(=O)N(C)CCOCC1CC1,test_scaffolds
CN(CCOCC1CC1)C(=O)C1CC1c1cc(F)ccc1F,test_scaffolds
CN(CCOCC1CC1)C(=O)c1cc2cccc(F)c2o1,test_scaffolds
CN(CCOCC1CC1)C(=O)C1CC1c1ccc(Cl)cc1,test_scaffolds
CC1CN(C(=O)c2ccnc(-n3cncn3)c2)c2ccccc2S1,test_scaffolds
CN(CCOCC1CC1)C(=O)C1CC1c1ccccc1Cl,test_scaffolds
CN(CCOCC1CC1)C(=O)c1cc2ccccc2s1,test_scaffolds
Cc1c(C(=O)N(C)CCOCC2CC2)oc2ccccc12,test_scaffolds
CN(CCOCC1CC1)C(=O)c1ncoc1C1CCCO1,test_scaffolds
CN(CCOCC1CC1)C(=O)Cn1ncc2ccccc21,test_scaffolds
CN(CCOCC1CC1)C(=O)c1cnc(-c2cnn(C)c2)s1,test_scaffolds
CN(CCOCC1CC1)C(=O)c1cccnc1N1CCCCC1,test_scaffolds
CCc1ccc(C(=O)N(C)CCOCC2CC2)o1,test_scaffolds
Cc1nc(-c2cccc(C(=O)N(C)CCOCC3CC3)c2)no1,test_scaffolds
CN(CCOCC1CC1)C(=O)c1occc1Br,test_scaffolds
CC(C)CCn1cc(C(=O)N2CC(C)Sc3ccccc32)nn1,test_scaffolds
CN(CCOCC1CC1)C(=O)C1CC1c1ccc(F)cc1F,test_scaffolds
COc1cccc2c(C)c(C(=O)N(C)CCOCC3CC3)oc12,test_scaffolds
CN(CCOCC1CC1)C(=O)c1cccc2c1OCCO2,test_scaffolds
CN(CCOCC1CC1)C(=O)c1cc2cc(Cl)ccc2o1,test_scaffolds
Cc1ccccc1C1CC1C(=O)N(C)CCOCC1CC1,test_scaffolds
CN(CCOCC1CC1)C(=O)c1csc(-c2ccsc2)n1,test_scaffolds
CN(CCOCC1CC1)C(=O)C1CCCCN1C(=O)c1ccccc1,test_scaffolds
COc1ccc2oc(C(=O)N(C)CCOCC3CC3)c(C)c2c1,test_scaffolds
CN(CCOCC1CC1)C(=O)c1cc2ccccc2o1,test_scaffolds
CN(CCOCC1CC1)C(=O)c1cc2cccc(Cl)c2o1,test_scaffolds
CN(CCOCC1CC1)C(=O)C1CC1c1c(F)cccc1F,test_scaffolds
Cc1nn(CC(=O)N(C)CCOCC2CC2)c(C)c1Cl,test_scaffolds
Cc1nc(-c2ccccn2)sc1C(=O)N(C)CCOCC1CC1,test_scaffolds
COc1ccc(F)c(NC(=O)c2cccc3ncccc23)c1,test_scaffolds
CN(CCOCC1CC1)C(=O)C1COc2ccccc2O1,test_scaffolds
COc1ccc(F)c(NC(=O)c2ccnc3ccccc23)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2c(C)nc(C(C)C)nc2SC)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2ccc(-n3cncn3)c(C)c2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2cc(C)ccc2N2CCCC2=O)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2sccc2-n2cnnn2)c1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cc(C#N)ccc1Cl,test_scaffolds
COc1cc(C)ccc1OCCC(=O)Nc1cc(C#N)ccc1Cl,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1cc(C#N)ccc1Cl,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2cc(C#N)ccc2Cl)C1,test_scaffolds
N#Cc1ccc(Cl)c(NC(=O)C2CCN(c3ncccn3)CC2)c1,test_scaffolds
N#Cc1ccc(Cl)c(NC(=O)CCCNC(=O)c2ccsc2)c1,test_scaffolds
N#Cc1ccc(Cl)c(NC(=O)c2ccccc2Cn2cncn2)c1,test_scaffolds
N#Cc1ccc(Cl)c(NC(=O)CCOc2ccccc2)c1,test_scaffolds
N#Cc1ccc(Cl)c(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
N#Cc1ccc(Cl)c(NC(=O)C2Cc3cccc(F)c3O2)c1,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1cc(C#N)ccc1Cl,test_scaffolds
COc1ccccc1C(NC(=O)c1cc(C#N)cn1C)C(C)(C)C,test_scaffolds
N#Cc1ccc(Cl)c(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
Cc1cc(C(=O)Nc2cc(C#N)ccc2Cl)ccc1-n1cncn1,test_scaffolds
Cc1cc(-n2cncn2)ccc1C(=O)Nc1cc(C#N)ccc1Cl,test_scaffolds
N#Cc1ccc(Cl)c(NC(=O)CCNC(=O)c2cccs2)c1,test_scaffolds
Cc1noc(C)c1CC(C)C(=O)Nc1cc(C#N)ccc1Cl,test_scaffolds
N#Cc1ccc(Cl)c(NC(=O)c2cccc3c2OCCO3)c1,test_scaffolds
COc1ccccc1C(NC(=O)Cc1c(C)nn(C)c1C)C(C)(C)C,test_scaffolds
N#Cc1ccc(Cl)c(NC(=O)CCNC(=O)c2ccsc2)c1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cc(C#N)ccc1Cl,test_scaffolds
COc1ccccc1C(NC(=O)c1cc(C(N)=O)c[nH]1)C(C)(C)C,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2cc(C#N)ccc2Cl)c1,test_scaffolds
COc1ccccc1C(NC(=O)C1CCCN(C(N)=O)C1)C(C)(C)C,test_scaffolds
Cc1cc(C)c(C(=O)Nc2cnn(-c3ccccc3F)c2)o1,test_scaffolds
N#CC1(C(=O)Nc2cnn(-c3ccccc3F)c2)CCC1,test_scaffolds
O=C(Nc1cnn(-c2ccccc2F)c1)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
Cc1ccoc1C(=O)Nc1cnn(-c2ccccc2F)c1,test_scaffolds
Cc1nc(CCCC(=O)Nc2cnn(-c3ccccc3F)c2)cs1,test_scaffolds
O=C(Nc1cnn(-c2ccccc2F)c1)C1CCOc2ccccc21,test_scaffolds
O=C(CCOCc1ccccc1)Nc1cnn(-c2ccccc2F)c1,test_scaffolds
CCc1ccc(C(=O)Nc2cnn(-c3ccccc3F)c2)o1,test_scaffolds
O=C(Nc1cnn(-c2ccccc2F)c1)c1cccc2c1OCCO2,test_scaffolds
O=C(Nc1cnn(-c2ccccc2F)c1)C1CCC1,test_scaffolds
O=C(CCOc1ccccc1F)Nc1cnn(-c2ccccc2F)c1,test_scaffolds
O=C(Nc1cnn(-c2ccccc2F)c1)c1ccc2cc[nH]c2c1,test_scaffolds
Cc1ccc(CC(=O)Nc2cnn(-c3ccccc3F)c2)cn1,test_scaffolds
O=C(CCc1ccsc1)Nc1cnn(-c2ccccc2F)c1,test_scaffolds
O=C(Nc1cnn(-c2ccccc2F)c1)c1csnn1,test_scaffolds
O=C(CCCN1CCOC1=O)Nc1cnn(-c2ccccc2F)c1,test_scaffolds
O=C(CCc1cccnc1)Nc1cnn(-c2ccccc2F)c1,test_scaffolds
O=C(CCOc1ccccc1)Nc1cnn(-c2ccccc2F)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)Cn2nc3ccccn3c2=O)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cccc3c2OCC(=O)N3)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)Cc2c[nH]c3ccc(F)cc23)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cnc3c(c2)c(C)nn3C)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)C2CCCN(C(=O)C3CC3)C2)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cc(C#N)cn2C)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cccn2C)cc1F,test_scaffolds
COc1ccc(CC(=O)NC(C)c2ccc(C)c(F)c2)cc1OC,test_scaffolds
Cc1ccc(C(C)NC(=O)Cn2ccc(=O)n(C)c2=O)cc1F,test_scaffolds
COC(C(=O)NC(C)c1ccc(C)c(F)c1)c1ccccc1,test_scaffolds
CCC(=O)N1CCCC(C(=O)NC(C)c2ccc(C)c(F)c2)C1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2ccnc(-n3cncn3)c2)cc1F,test_scaffolds
COC(=O)N1CCCC(C(=O)NC(C)c2ccc(C)c(F)c2)C1,test_scaffolds
Cc1ccc(C(C)NC(=O)COCC2CCCO2)cc1F,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NC(C)c2ccc(C)c(F)c2)cc1,test_scaffolds
Cc1ccc(C(C)NC(=O)CN2CCCCC2=O)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)Cc2c(C)nn(C)c2C)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cc(C(N)=O)c[nH]2)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)C(C)OCC2CCCO2)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)CCc2nc(-c3ccoc3)no2)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cnc3[nH]nc(C)c3c2)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)Cc2c(C)nn(C(F)F)c2C)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cnn(-c3ccccn3)c2C)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)C2CCCN(S(C)(=O)=O)C2)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)C2CCCN(C(N)=O)C2)cc1F,test_scaffolds
Cc1nn(C)c(C)c1C(=O)NC1CCN(c2c(F)cccc2F)C1=O,test_scaffolds
Cc1c(C(=O)NC2CCN(c3c(F)cccc3F)C2=O)cnn1C,test_scaffolds
O=C(NC1CCN(c2c(F)cccc2F)C1=O)C1CC1(Cl)Cl,test_scaffolds
Cc1nn(C)cc1C(=O)NC1CCN(c2c(F)cccc2F)C1=O,test_scaffolds
CC1CC1C(=O)NC1CCN(c2c(F)cccc2F)C1=O,test_scaffolds
CC(NC(=O)CSc1nncs1)c1cccc(N2CCCC2)c1,test_scaffolds
COc1cccc2cc(C(=O)N(C)CCOCC3CC3)oc12,test_scaffolds
CN(CCOCC1CC1)C(=O)c1cc(N2CCNC2=O)ccc1F,test_scaffolds
CC1CCN(c2ccc(C(=O)N(C)CCOCC3CC3)cn2)CC1,test_scaffolds
CN(CCOCC1CC1)C(=O)c1ccc2c(c1)C(=O)c1ccccc1-2,test_scaffolds
CN(CCOCC1CC1)C(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
Cc1oc(C(=O)Nc2cccc3ccccc23)cc1S(N)(=O)=O,test_scaffolds
O=C(Cc1ccc(F)cc1F)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
O=C(Cc1cccc(F)c1F)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
Cc1oc(C(=O)NC(C)CCc2ccccc2)cc1S(N)(=O)=O,test_scaffolds
CC1(C)CN(C(=O)C2CCCO2)c2ccccc2S1,test_scaffolds
C#CCN1CCC(C(=O)N2CC(C)(C)Sc3ccccc32)CC1,test_scaffolds
CC(=O)N1CCC(C(=O)N2CC(C)(C)Sc3ccccc32)CC1,test_scaffolds
CC1(C)CN(C(=O)c2cn(CC(N)=O)nn2)c2ccccc2S1,test_scaffolds
Cc1oc(C(=O)NC(C)c2cc3ccccc3o2)cc1S(N)(=O)=O,test_scaffolds
O=C(Nc1cccn(Cc2ccc(F)cc2)c1=O)C1CCCCC1,test_scaffolds
Cc1cscc1C(=O)Nc1cccn(Cc2ccc(F)cc2)c1=O,test_scaffolds
O=C(Nc1cccn(Cc2ccc(F)cc2)c1=O)c1ccsc1,test_scaffolds
CC1CCC(C(=O)Nc2cccn(Cc3ccc(F)cc3)c2=O)CC1,test_scaffolds
O=C(COC1CCCC1)Nc1cccn(Cc2ccc(F)cc2)c1=O,test_scaffolds
O=C(CCc1ccncc1)NC1CCN(c2c(F)cccc2F)C1,test_scaffolds
Nc1nccnc1C(=O)NC1CCN(c2c(F)cccc2F)C1,test_scaffolds
Cc1cc(C)c(C(=O)NC2CCN(c3c(F)cccc3F)C2)c(=O)[nH]1,test_scaffolds
O=C(NC1CCN(c2c(F)cccc2F)C1)c1cccc2cc[nH]c12,test_scaffolds
O=C(NC1CCN(c2c(F)cccc2F)C1)c1ccc[nH]c1=O,test_scaffolds
O=C(Cc1ccon1)NC(c1ccccc1F)C1CCCC1,test_scaffolds
CC(=O)N1CCC(C(=O)NC(c2ccccc2F)C2CCCC2)CC1,test_scaffolds
Cc1ccc(C(=O)NC(c2ccccc2F)C2CCCC2)c(=O)[nH]1,test_scaffolds
Cc1cc(C(C)NC(=O)c2cc(S(N)(=O)=O)c(C)o2)c(C)s1,test_scaffolds
Cc1oc(C(=O)NC(C)Cc2cccs2)cc1S(N)(=O)=O,test_scaffolds
CCC1CCCN(C(=O)c2cc(S(N)(=O)=O)c(C)o2)C1,test_scaffolds
O=C(Nc1cnn(-c2ccccc2F)c1)c1ccnc2ccccc12,test_scaffolds
Cc1ccc(C(C)NC(=O)C2CCCN2C(=O)C2CC2)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cnc(-c3ncccn3)s2)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)Cn2cnc3ccccc3c2=O)cc1F,test_scaffolds
Cc1ccn2c(=NC(=O)Cc3ccc(NC(=O)C4CC4)cc3)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)c3ccc4c(c3)nc(C)n4C)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)c3csc(-c4cccs4)n3)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)c3ccnn3C)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)CSc3ccccc3F)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)CCn3cnc4ccccc4c3=O)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)c3cc(C(C)(C)C)nn3C)[nH]nc2c1,test_scaffolds
COc1cccc2cc(C(=O)N=c3[nH]nc4cc(C)ccn34)oc12,test_scaffolds
Cc1ccn2c(=NC(=O)CCn3nc4ccccn4c3=O)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)c3cccc(N4CCCC4=O)c3)[nH]nc2c1,test_scaffolds
Cc1ccc(SCC(=O)N=c2[nH]nc3cc(C)ccn23)cc1,test_scaffolds
Cc1ccn2c(=NC(=O)C3Cc4ccccc4C(=O)O3)[nH]nc2c1,test_scaffolds
COc1ccc(SCC(=O)N=c2[nH]nc3cc(C)ccn23)cc1,test_scaffolds
Cc1ccn2c(=NC(=O)c3cccc4ncccc34)[nH]nc2c1,test_scaffolds
CCOc1ccc(SCC(=O)N=c2[nH]nc3cc(C)ccn23)cc1,test_scaffolds
Cc1ccn2c(=NC(=O)c3coc4ccccc34)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)c3ccc(-c4cscn4)cc3)[nH]nc2c1,test_scaffolds
COc1cccc(SCC(=O)N=c2[nH]nc3cc(C)ccn23)c1,test_scaffolds
Cc1ccn2c(=NC(=O)CSc3ccccc3C)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)CCn3ncc(=O)c4ccccc43)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)C3CCCCN3S(C)(=O)=O)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)C3CCCN(C(=O)C4CC4)C3)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)COCc3nc(C)no3)[nH]nc2c1,test_scaffolds
COc1cccc2c(C)c(C(=O)N=c3[nH]nc4cc(C)ccn34)oc12,test_scaffolds
COc1ccc(SC(C)C(=O)N=c2[nH]nc3cc(C)ccn23)cc1,test_scaffolds
Cc1ccn2c(=NC(=O)c3cc(C(C)C)nn3C)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)c3cc4ccccc4o3)[nH]nc2c1,test_scaffolds
CCn1nc(C)cc1C(=O)N=c1[nH]nc2cc(C)ccn12,test_scaffolds
CCCCn1nc(C(=O)N=c2[nH]nc3cc(C)ccn23)ccc1=O,test_scaffolds
Cc1ccn2c(=NC(=O)CCCc3csc(C)n3)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)C(C)Sc3ccccc3)[nH]nc2c1,test_scaffolds
CCCn1nc(C(=O)N=c2[nH]nc3cc(C)ccn23)ccc1=O,test_scaffolds
COc1ccc2oc(C)c(C(=O)N=c3[nH]nc4cc(C)ccn34)c2c1,test_scaffolds
Cc1ccn2c(=NC(=O)CCC(=O)c3ccc(C)c(C)c3)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)c3cc(-c4ccccc4)on3)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)c3cc(C4CC4)n(C(C)(C)C)n3)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)CSc3ccccc3)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)c3cnc(-c4ccccc4)nc3)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)CSc3ccc(F)cc3)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)C3(C)Cc4ccccc4C(=O)O3)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)CCc3nc(C4CC4)no3)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)c3ccc(=O)n(C)n3)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)Cn3c(=O)oc4ccccc43)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)c3cc4cccc(F)c4o3)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)CSc3ccc(F)c(F)c3)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)c3cc(-c4ccccc4F)on3)[nH]nc2c1,test_scaffolds
CCn1nc(C(=O)N=c2[nH]nc3cc(C)ccn23)ccc1=O,test_scaffolds
Cc1ncsc1C(=O)N1CCOc2ccc(F)cc21,test_scaffolds
Cc1nc(-c2cccc(C(=O)N3CCOc4ccc(F)cc43)c2)no1,test_scaffolds
O=C1CC(C(=O)N2CCOc3ccc(F)cc32)c2ccccc2N1,test_scaffolds
O=C(CCc1ccc(F)c(F)c1)N1CCOc2ccc(F)cc21,test_scaffolds
CCOc1ccccc1CCC(=O)N1CCOc2ccc(F)cc21,test_scaffolds
CC(=O)N1CCC(C(=O)N2CCOc3ccc(F)cc32)C1,test_scaffolds
O=C(Cn1ccc(=O)c2ccccc21)N1CCOc2ccc(F)cc21,test_scaffolds
O=C(c1cc2cc(F)ccc2o1)N1CCOc2ccc(F)cc21,test_scaffolds
COc1ccc2c(c1)CC(C(=O)N1CCOc3ccc(F)cc31)CO2,test_scaffolds
Cc1ccccc1CCC(=O)N1CCOc2ccc(F)cc21,test_scaffolds
COC(=O)c1ccc(CCC(=O)N2CCOc3ccc(F)cc32)cc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N1CCOc2ccc(F)cc21,test_scaffolds
O=C(CCc1cc(F)ccc1F)N1CCOc2ccc(F)cc21,test_scaffolds
COc1ccc(CCC(=O)N2CCOc3ccc(F)cc32)cc1F,test_scaffolds
COC(C)c1nc(C)c(C(=O)N2CCOc3ccc(F)cc32)s1,test_scaffolds
O=C(c1ccnc2ccccc12)N1CCOc2ccc(F)cc21,test_scaffolds
Cc1cccc(CCC(=O)N2CCOc3ccc(F)cc32)c1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCOc2ccc(F)cc21,test_scaffolds
CCCCn1nc(C(=O)N2CCOc3ccc(F)cc32)ccc1=O,test_scaffolds
COc1ccccc1C(C)CC(=O)N1CCOc2ccc(F)cc21,test_scaffolds
CCCn1nc(C(=O)N2CCOc3ccc(F)cc32)ccc1=O,test_scaffolds
O=C(c1cc(=O)c2ccccc2o1)N1CCOc2ccc(F)cc21,test_scaffolds
O=C(CCc1cccc(F)c1F)N1CCOc2ccc(F)cc21,test_scaffolds
COc1cc(CCC(=O)N2CCOc3ccc(F)cc32)cc(OC)c1,test_scaffolds
COc1ccc(OC)c(CCC(=O)N2CCOc3ccc(F)cc32)c1,test_scaffolds
CC1CCC(C(=O)N2CCOc3ccc(F)cc32)CC1,test_scaffolds
Cc1nn(C(F)F)c(C)c1CC(=O)N1CCOc2ccc(F)cc21,test_scaffolds
N#Cc1ccc(CCC(=O)N2CCOc3ccc(F)cc32)cc1,test_scaffolds
COc1ccc2c(c1)OCC(C(=O)N1CCOc3ccc(F)cc31)C2,test_scaffolds
Cc1ccc(CCC(=O)N2CCOc3ccc(F)cc32)cc1,test_scaffolds
Cn1nc(C(=O)N2CCOc3ccc(F)cc32)ccc1=O,test_scaffolds
CC(C(=O)N1CCOc2ccc(F)cc21)c1ccsc1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCOc2ccc(F)cc21,test_scaffolds
O=C(NCCC(=O)N1CCOc2ccc(F)cc21)c1ccco1,test_scaffolds
CCn1nc(C(=O)N2CCOc3ccc(F)cc32)ccc1=O,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCOc2ccc(F)cc21,test_scaffolds
O=C(CCc1ccccc1O)Nc1cccn(Cc2ccccc2)c1=O,test_scaffolds
O=C(Nc1cccn(Cc2ccccc2)c1=O)C1CCCCC1,test_scaffolds
O=C(CN1CCCCC1=O)Nc1cccn(Cc2ccccc2)c1=O,test_scaffolds
O=C(Nc1cccn(Cc2ccccc2)c1=O)C1CC1c1ccco1,test_scaffolds
CC1CCCC(C(=O)Nc2cccn(Cc3ccccc3)c2=O)C1,test_scaffolds
Cc1cc(C(=O)Nc2cccn(Cc3ccccc3)c2=O)c(C)s1,test_scaffolds
O=C(CCc1ccccc1)Nc1cccn(Cc2ccccc2)c1=O,test_scaffolds
COC(=O)C1CCCCCC1NC(=O)c1cnccn1,test_scaffolds
COC(=O)C1CCCCCC1NC(=O)C(C)n1nc(C)cc1C,test_scaffolds
COC(=O)C1CCCCCC1NC(=O)c1cc2c([nH]c1=O)CCCC2,test_scaffolds
CCc1ocnc1C(=O)NC1CCCCCC1C(=O)OC,test_scaffolds
COC(=O)C1CCCCCC1NC(=O)C1CCOc2ccccc21,test_scaffolds
COC(=O)C1CCCCCC1NC(=O)c1nc2nc(C)cc(C)n2n1,test_scaffolds
COC(=O)C1CCCCCC1NC(=O)C1CC1c1ccco1,test_scaffolds
COC(=O)C1CCCCCC1NC(=O)Cn1ncc2ccccc21,test_scaffolds
COC(=O)C1CCCCCC1NC(=O)Cn1nc(C)c(Cl)c1C,test_scaffolds
COC(=O)C1CCCCCC1NC(=O)CSc1ccncc1,test_scaffolds
COC(=O)C1CCCCCC1NC(=O)c1cnc(C)cn1,test_scaffolds
COC(=O)C1CCCCCC1NC(=O)c1nc2nccc(C)n2n1,test_scaffolds
COC(=O)C1CCCCCC1NC(=O)C1CCOCC1,test_scaffolds
CCc1nc(CCNC(=O)c2cc(S(N)(=O)=O)c(C)o2)cs1,test_scaffolds
Cc1oc(C(=O)NCCCc2cccc(F)c2)cc1S(N)(=O)=O,test_scaffolds
Cc1oc(C(=O)NCC(C)(C)c2cccs2)cc1S(N)(=O)=O,test_scaffolds
Cc1oc(C(=O)NCc2oc3ccccc3c2C)cc1S(N)(=O)=O,test_scaffolds
CCC(CC)C1CCN(C(=O)c2cc(S(N)(=O)=O)c(C)o2)C1,test_scaffolds
O=C(Cc1ccc(F)cc1F)N1CCN(c2ccccc2O)CC1,test_scaffolds
O=C(Cc1cccc(F)c1F)N1CCN(c2ccccc2O)CC1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccccc2O)CC1,test_scaffolds
Cc1oc(C(=O)N(C)Cc2cc3ccccc3o2)cc1S(N)(=O)=O,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1cc2c(F)cccc2[nH]1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1cc2ccc(Cl)cc2[nH]1,test_scaffolds
Cc1oc(C(=O)NCC2CCOC2C(C)C)cc1S(N)(=O)=O,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1cc2cc(F)ccc2[nH]1,test_scaffolds
Cc1oc(C(=O)Nc2ccc3c(c2)C(=O)CCC3)cc1S(N)(=O)=O,test_scaffolds
Cc1oc(C(=O)N2CC3CCCCC3C2)cc1S(N)(=O)=O,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1cc2cc(Cl)ccc2[nH]1,test_scaffolds
CCNC(=O)CCCC(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
Cc1oc(C(=O)N2CCC(OCCC(C)C)C2)cc1S(N)(=O)=O,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1ccc(C(N)=O)nc1,test_scaffolds
Cc1ccc(CNC(=O)CNC(N)=O)c(OCC2CC2)c1,test_scaffolds
CC(C)CC1(CNC(=O)Cn2cc(S(N)(=O)=O)cn2)CCCC1,test_scaffolds
Cc1oc(C(=O)NCC2(CC(C)C)CCCC2)cc1S(N)(=O)=O,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1cccc2cnccc12,test_scaffolds
CCc1nc(C(=O)N2Cc3ccccc3N(C)CC2CC)c[nH]1,test_scaffolds
CCOC(=O)c1sc(NC(=O)c2cc(C)n[nH]2)nc1C,test_scaffolds
CCCc1cc(C(=O)Nc2nc(C)c(C(=O)OCC)s2)[nH]n1,test_scaffolds
CCOC(=O)c1sc(NC(=O)c2cc(C(C)(C)C)n[nH]2)nc1C,test_scaffolds
CCOC(=O)c1sc(NC(=O)c2cc(CC(C)C)n[nH]2)nc1C,test_scaffolds
O=C(Cc1c(F)cccc1F)N(CCO)Cc1ccccc1,test_scaffolds
CN(Cc1ccc(O)cc1)C(=O)Cc1ccc(F)cc1F,test_scaffolds
COC(=O)CCN(C)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(Cc1c(F)cccc1F)NC1c2ccccc2CC1O,test_scaffolds
COc1ccc(CNC(=O)Cc2c(F)cccc2F)cc1O,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(F)c(F)c2)cc1O,test_scaffolds
NS(=O)(=O)CCNC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cc1cc(NC(=O)C(CC(C)C)N2CCCCC2=O)[nH]n1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)CNC(=O)c1ccsc1,test_scaffolds
COc1ccc(F)c(NC(=O)CC2Sc3ccccc3NC2=O)c1,test_scaffolds
COc1ccc(F)c(NC(=O)CCc2ccncc2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2ccc(-n3cncn3)c(F)c2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2cc3ccc(OC)cc3nc2C)c1,test_scaffolds
COc1ccc(F)c(NC(=O)c2cccc(-c3n[nH]c(C)n3)c2)c1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCc1ccccc1CO,test_scaffolds
CC(C)CC(C(=O)Nc1cc(C(C)C)n[nH]1)N1CCCCC1=O,test_scaffolds
N#Cc1cnn(C(=O)c2cnc(Cc3ccccc3)s2)c1N,test_scaffolds
CCc1cc(NC(=O)C(CC(C)C)N2CCCCC2=O)[nH]n1,test_scaffolds
CC(NC(=O)C1CCCN1C(N)=O)c1cccc(N2CCCC2)c1,test_scaffolds
CC(NC(=O)c1cccc2cn[nH]c12)c1cccc(N2CCCC2)c1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)OC1CCCCC1,test_scaffolds
CNc1snc(C)c1C(=O)NC(C)c1cccc(N2CCCC2)c1,test_scaffolds
Cc1ccc2cc(C(=O)N(CCC#N)CCC(F)(F)F)c(C)nc2c1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)N(CCC#N)CCC(F)(F)F)cc2c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(C(C)=O)cc1,test_scaffolds
COc1c(NC(=O)Nc2ccccc2)c(C)nn1C,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(C)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccccc1C,test_scaffolds
Cc1nnc(-c2ccc(C(=O)N(C)CCOCC3CC3)cc2)o1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(OC)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(F)cc1,test_scaffolds
CCOc1ccc(NC(=O)NCc2c(CC)noc2CC)cc1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccccc1Cl,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1c(C)cc(C)cc1C,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(C)cc1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(OC)cc1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(Cl)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(F)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)NCc1c(CC)noc1CC,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(SC)c1,test_scaffolds
COc1c(NC(=O)Nc2ccc(Cl)cc2)c(C)nn1C,test_scaffolds
Cc1ccc(-n2[nH]c(C(=O)N(C)CCOCC3CC3)cc2=O)cc1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(C#N)cc1,test_scaffolds
N#Cc1ccc(NC(=O)NC2CCN(c3c(F)cccc3F)C2)cc1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(F)cc1F,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cc(F)ccc1F,test_scaffolds
Cc1c(C(=O)N(C)CCOCC2CC2)cccc1N1CCNC1=O,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(C(C)=O)c1,test_scaffolds
COc1c(NC(=O)Nc2cccc(Cl)c2Cl)c(C)nn1C,test_scaffolds
O=C(Nc1cccc(Cl)c1Cl)N(CCCCO)C1CC1,test_scaffolds
COc1cc(CNC(=O)Cc2c(F)cccc2F)cc(OC)c1O,test_scaffolds
COc1cc(CNC(=O)Cc2ccc(F)cc2F)cc(OC)c1O,test_scaffolds
COc1cc(CNC(=O)Cc2cccc(F)c2F)cc(OC)c1O,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1c(F)cccc1F,test_scaffolds
COc1cc(CNC(=O)Cc2ccc(F)c(F)c2)cc(OC)c1O,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
COc1ccc(NC(=O)NCCc2ccc(F)cc2C)cc1OC,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(OC)c(OC)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cc(F)ccc1C,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cc(C)ccc1OC,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(C)c(F)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1c(C)cccc1C(C)C,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccccc1SC,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(C)cc1F,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(C#N)c1,test_scaffolds
N#Cc1cccc(NC(=O)NC2CCN(c3c(F)cccc3F)C2)c1,test_scaffolds
CCOc1ccccc1NC(=O)NCc1c(CC)noc1CC,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cc(C)ccc1F,test_scaffolds
Cc1cccc(C)c1NC(=O)NC1CCN(c2c(F)cccc2F)C1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccccc1OC(F)F,test_scaffolds
COc1ccc(-c2noc(C(CC(C)C)N3CCCCC3=O)n2)cn1,test_scaffolds
c1ccc(Cc2ncc(-c3nc(-c4cnccn4)no3)s2)cc1,test_scaffolds
CCc1noc(CC)c1Cc1nc(-c2cnccn2)no1,test_scaffolds
c1ccc2oc(-c3noc(C4CCCOC4)n3)cc2c1,test_scaffolds
CS(=O)(=O)N1CCC(c2nc(-c3cc4ccccc4o3)no2)CC1,test_scaffolds
c1cncc(CCc2nc(-c3cc4ccccc4o3)no2)c1,test_scaffolds
CC(NC(=O)c1ccoc1)c1nc(-c2cc3ccccc3o2)no1,test_scaffolds
CC(C)n1cnnc1SCc1nc(-c2cc3ccccc3o2)no1,test_scaffolds
Cc1noc(C)c1CCc1nc(-c2cc3ccccc3o2)no1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(C#N)c(Cl)c1,test_scaffolds
O=C(NCc1ccco1)NCc1nc(-c2cc3ccccc3o2)no1,test_scaffolds
CC(=O)NCC(=O)N(Cc1ccccc1)CC(O)c1cccs1,test_scaffolds
CC(=O)N1CCC(c2nc(-c3cc4ccccc4o3)no2)CC1,test_scaffolds
Cn1cnnc1SCc1nc(-c2cc3ccccc3o2)no1,test_scaffolds
Cc1csc(=O)n1Cc1nc(-c2cc3ccccc3o2)no1,test_scaffolds
Cc1cc(C)n2nc(Cc3nc(-c4cc5ccccc5o4)no3)nc2n1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(F)cc1C,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)Nc1cc(C)nn1C,test_scaffolds
CC(NC(N)=O)C(=O)N(Cc1ccccc1)CC(O)c1cccs1,test_scaffolds
CC(=O)N(C)CC(=O)N(Cc1ccccc1)CC(O)c1cccs1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(-n2cnnn2)cc1,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)Nc1ccnn1C(C)C,test_scaffolds
COc1c(NC(=O)Nc2cc(Cl)ccc2F)c(C)nn1C,test_scaffolds
O=C(Nc1cc(Cl)ccc1F)N(CCCCO)C1CC1,test_scaffolds
CN(CCOCC1CC1)C(=O)Nc1ccc(N2CCCC2=O)cc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)Nc1nc(C2CC2)cs1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCCc2ccc(F)cc2C)cc1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(NC(C)=O)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCCc2ccc(F)cc2C)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(NC(C)=O)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCCc2ccc(F)cc2C)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)N(CCCCO)C2CC2)cc1,test_scaffolds
CCNC(=O)c1cccc(NC(=O)NCc2c(CC)noc2CC)c1,test_scaffolds
O=C(Cn1ccnc1)NC(c1ccccc1F)C1CCCC1,test_scaffolds
N#Cc1c[nH]c(C(=O)NC(c2ccccc2F)C2CCCC2)c1,test_scaffolds
NC(=O)c1c[nH]c(C(=O)NC(c2ccccc2F)C2CCCC2)c1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cc(F)cc(F)c1,test_scaffolds
COc1c(NC(=O)Nc2ccc(C)c(C(F)(F)F)c2)c(C)nn1C,test_scaffolds
Cc1ccc(NC(=O)N(CCCCO)C2CC2)cc1C(F)(F)F,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)N(CCCCO)C1CC1,test_scaffolds
O=C(Nc1cnn(-c2ccccc2F)c1)c1c[nH]nc1-c1ccccc1,test_scaffolds
C#Cc1cccc(NC(=O)NCc2c(CC)noc2CC)c1,test_scaffolds
C#Cc1cccc(NC(=O)NC2CCN(c3c(F)cccc3F)C2)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(F)c(NC(C)=O)c1,test_scaffolds
Cc1nc2ccc(NC(=O)N(C)CCOCC3CC3)cc2o1,test_scaffolds
COc1c(NC(=O)Nc2ccc3nc(C)oc3c2)c(C)nn1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCCc2ccc(F)cc2C)c1C,test_scaffolds
COc1c(NC(=O)Nc2cccc(NC(C)=O)c2C)c(C)nn1C,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NCCc2ccc(F)cc2C)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccccc1N(C)C,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)NCc2c(CC)noc2CC)c1,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)Nc2c(C)nn(C)c2OC)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(C(=O)NC)c1C,test_scaffolds
CNC(=O)c1cccc(NC(=O)N(CCCCO)C2CC2)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccc(C)c(F)c2)c1C,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(CC(=O)NC)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)Nc2c(C)nn(C)c2OC)cc1,test_scaffolds
CCCOc1cccc(NC(=O)Nc2c(C)nn(C)c2OC)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cc3c([nH]c2=O)CCCC3=O)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1F,test_scaffolds
CCc1ccc(C(=O)CCC(=O)N=c2[nH]nc3cc(C)ccn23)cc1,test_scaffolds
Cc1ccn2c(=NC(=O)CCC(=O)c3ccc4c(c3)CCC4)[nH]nc2c1,test_scaffolds
Cc1ccc(C(=O)CCC(=O)N=c2[nH]nc3cc(C)ccn23)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)CCC(=O)N=c2[nH]nc3cc(C)ccn23)c1,test_scaffolds
Cc1ccn2c(=NC(=O)CNC(=O)Cc3cccc(F)c3)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)CCC(=O)c3ccccc3)[nH]nc2c1,test_scaffolds
Cc1ccn2c(=NC(=O)CC(C)NC(=O)c3ccccc3)[nH]nc2c1,test_scaffolds
COc1ccc(C(=O)CCC(=O)N=c2[nH]nc3cc(C)ccn23)cc1,test_scaffolds
Cc1ccn2c(=NC(=O)c3n[nH]c4c3CCC4)[nH]nc2c1,test_scaffolds
Cn1ncnc1CCNC(=O)Nc1ccc(SC2CCCC2)cc1,test_scaffolds
Cc1ccn2c(=NC(=O)C3CN(C)CCO3)[nH]nc2c1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)Nc1ccc(F)c(C(N)=O)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(F)c(C(N)=O)c1,test_scaffolds
COc1c(NC(=O)Nc2ccc(F)c(C(N)=O)c2)c(C)nn1C,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)Nc1ccc(OCC(N)=O)cc1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)Nc1ccccc1CC(N)=O,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccccc1CC(N)=O,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccccc1COC,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(OC(F)F)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(C(=O)OC)cc1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(C(=O)OC)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cc(C(=O)OC)ccc1F,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccccc1-n1cccn1,test_scaffolds
COc1cc(C)c(C(=O)NCC(O)Cc2ccccc2)cc1OC,test_scaffolds
O=C(CCCn1cncn1)Nc1cccn(Cc2ccccc2)c1=O,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cc(NC(C)=O)ccc1C,test_scaffolds
CC(=O)Nc1cc(NC(=O)NCCc2ccc(F)cc2C)ccc1C,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(C)c(NC(C)=O)c1,test_scaffolds
O=C(Nc1cccn(Cc2ccccc2)c1=O)c1csnn1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)N(CCCCO)C2CC2)c1,test_scaffolds
COc1c(NC(=O)Nc2cccc(Cl)c2N(C)C)c(C)nn1C,test_scaffolds
COc1c(NC(=O)Nc2ccc(N(C)C(C)C)c(F)c2)c(C)nn1C,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NCCc2ccc(F)cc2C)cc1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)NCc2c(CC)noc2CC)cc1,test_scaffolds
Cc1ccc(CNC(=O)Nc2cccnc2)c(OCC2CCOC2)c1,test_scaffolds
COC(=O)C1CCCCCC1NC(=O)CCCn1cncn1,test_scaffolds
CCc1nc(C(=O)NC2CCCCCC2C(=O)OC)c[nH]1,test_scaffolds
Cc1nc(-c2ccccc2NC(=O)N(C)CCOCC2CC2)no1,test_scaffolds
COC(=O)C1CCCCCC1NC(=O)CNc1ccc(C#N)cc1,test_scaffolds
CCOc1cc(F)ccc1NC(=O)NCc1c(CC)noc1CC,test_scaffolds
COC(=O)C1CCCCCC1NC(=O)c1nccnc1N,test_scaffolds
COC(=O)Nc1ccc(NC(=O)NCCc2ccc(F)cc2C)cc1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(NC(=O)OC)cc1,test_scaffolds
COC(=O)C1CCCCCC1NC(=O)C(C)NC(=O)c1ccco1,test_scaffolds
COC(=O)Nc1cccc(NC(=O)NCCc2ccc(F)cc2C)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(NC(=O)OC)c1,test_scaffolds
CNC(=O)c1cc(NC(=O)N(CCCCO)C2CC2)ccc1Cl,test_scaffolds
CCOc1cccc(NC(=O)NCc2c(CC)noc2CC)c1,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)N(CCCCO)C2CC2)c1,test_scaffolds
CCOc1ccc(NC(=O)NCc2c(CC)noc2CC)cc1F,test_scaffolds
CCOc1ccc(NC(=O)Nc2c(C)nn(C)c2OC)cc1F,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cc(F)c(OC)c(F)c1,test_scaffolds
CCCOc1ccc(NC(=O)Nc2c(C)nn(C)c2OC)c(C)c1,test_scaffolds
CCCCOc1ccccc1NC(=O)Nc1c(C)nn(C)c1OC,test_scaffolds
COc1ccc(NC(=O)N(CCCCO)C2CC2)cc1C,test_scaffolds
CC(CCCO)NC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
Cc1nc(-c2cccc(NC(=O)N(C)CCOCC3CC3)c2)oc1C,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(Cl)c1OC,test_scaffolds
CCC(C)Oc1ccc(NC(=O)Nc2c(C)nn(C)c2OC)cc1,test_scaffolds
CC(=O)Nc1cc(NC(=O)N(CCCCO)C2CC2)ccc1Cl,test_scaffolds
CCOc1ccc(NC(=O)Nc2c(C)nn(C)c2OC)cc1C,test_scaffolds
COc1ccc(Cl)c(NC(=O)Nc2c(C)nn(C)c2OC)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(F)c1F,test_scaffolds
COc1c(NC(=O)Nc2cccc(F)c2F)c(C)nn1C,test_scaffolds
O=C(Nc1cccc(F)c1F)N(CCCCO)C1CC1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(N(C)C(C)=O)cc1,test_scaffolds
COc1c(NC(=O)Nc2ccc(N(C)C(C)=O)cc2)c(C)nn1C,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)N(CCCCO)C2CC2)cc1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)Nc1cc(C(N)=O)ccc1C,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cc(C(N)=O)ccc1C,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cc(C#N)ccc1C,test_scaffolds
COc1c(NC(=O)Nc2cc(C#N)ccc2C)c(C)nn1C,test_scaffolds
CNC(=O)c1cc(NC(=O)NCCc2ccc(F)cc2C)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)Nc2c(C)nn(C)c2OC)ccc1F,test_scaffolds
CNC(=O)c1cc(NC(=O)N(CCCCO)C2CC2)ccc1F,test_scaffolds
CC(C)CC1(CNC(=O)Nc2cccnc2-n2cncn2)CCCC1,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)Nc1ccn(C)n1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc2c(c1)CCCO2,test_scaffolds
CCOCc1cccc(NC(=O)Nc2c(C)nn(C)c2OC)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(C(C)OC)c1,test_scaffolds
COc1c(NC(=O)Nc2cccc(C(C)OC)c2)c(C)nn1C,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)Nc1ccc(C)c(C(N)=O)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(C)c(C(N)=O)c1,test_scaffolds
CN(CCOCC1CC1)C(=O)Nc1cc(C(C)(C)C)on1,test_scaffolds
COc1c(NC(=O)Nc2ccc(F)cc2C(F)(F)F)c(C)nn1C,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)Nc1ccc(C(N)=O)c(F)c1,test_scaffolds
COc1c(NC(=O)Nc2ccc(C(N)=O)c(F)c2)c(C)nn1C,test_scaffolds
NC(=O)c1ccc(NC(=O)N(CCCCO)C2CC2)cc1F,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(C(=O)OC)c(C)c1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)Nc1ccc(C(N)=O)c(C)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(C(N)=O)c(C)c1,test_scaffolds
Cc1cc(NC(=O)N(CCCCO)C2CC2)ccc1C(N)=O,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cc(F)c(F)cc1F,test_scaffolds
COc1c(NC(=O)Nc2cc(F)c(F)cc2F)c(C)nn1C,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc2ccc(C)nc12,test_scaffolds
Cc1ccc2cccc(NC(=O)NC(C)CCCO)c2n1,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1nc(-c2ccc(O)cc2)cs1,test_scaffolds
C#CCOc1cccc(NC(=O)NCc2c(CC)noc2CC)c1,test_scaffolds
C#CCOc1ccc(NC(=O)NCc2c(CC)noc2CC)cc1,test_scaffolds
C#CCOc1ccc(NC(=O)Nc2c(C)nn(C)c2OC)cc1,test_scaffolds
O=C(NCC(O)c1cccs1)c1c(F)cccc1Br,test_scaffolds
COc1c(NC(=O)Nc2cccc(N(C)C(C)C)c2)c(C)nn1C,test_scaffolds
CC(C)CC(C(=O)NCc1ccc(O)c(F)c1)N1CCCCC1=O,test_scaffolds
O=C(Cc1ccc(F)cc1F)NCc1ccc(O)c(F)c1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NCc1ccc(O)c(F)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(-c2cc[nH]n2)cc1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)Nc1cccc(S(C)=O)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(S(C)=O)c1,test_scaffolds
COc1c(NC(=O)Nc2cccc(S(C)=O)c2)c(C)nn1C,test_scaffolds
COc1c(NC(=O)Nc2ccc(C)c(OC(F)F)c2)c(C)nn1C,test_scaffolds
COc1c(NC(=O)Nc2ccccc2OC(C)(C)C)c(C)nn1C,test_scaffolds
CC(CCCO)NC(=O)Nc1ccc(OC2CCOC2)cc1,test_scaffolds
COc1c(NC(=O)Nc2ccc(C(=O)N(C)C)c(C)c2)c(C)nn1C,test_scaffolds
Cc1cc(NC(=O)N(CCCCO)C2CC2)ccc1C(=O)N(C)C,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cc(F)c(F)c(F)c1,test_scaffolds
COc1c(NC(=O)Nc2ccc(OC(C)(C)C)cc2)c(C)nn1C,test_scaffolds
CN(CCOCC1CC1)C(=O)Nc1ccc2c(c1)NC(=O)CC2,test_scaffolds
C#CCOc1cc(F)ccc1NC(=O)NCc1c(CC)noc1CC,test_scaffolds
C#CCOc1cc(F)ccc1NC(=O)Nc1c(C)nn(C)c1OC,test_scaffolds
C#CCOc1ccc(F)cc1NC(=O)NCc1c(CC)noc1CC,test_scaffolds
C#CCOc1ccc(F)cc1NC(=O)Nc1c(C)nn(C)c1OC,test_scaffolds
COc1c(NC(=O)Nc2cccc(COC(C)C)c2C)c(C)nn1C,test_scaffolds
CN(CCOCC1CC1)C(=O)Nc1cc(-c2ccccc2)on1,test_scaffolds
COc1c(NC(=O)Nc2cc(-c3ccccc3)on2)c(C)nn1C,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(SC)c(F)c1,test_scaffolds
COc1c(NC(=O)Nc2ccc(SC)c(F)c2)c(C)nn1C,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(S(C)=O)cc1,test_scaffolds
COc1c(NC(=O)Nc2ccc(S(C)=O)cc2)c(C)nn1C,test_scaffolds
O=C(Nc1ccc(Br)c(F)c1)N(CCCCO)C1CC1,test_scaffolds
COc1c(NC(=O)Nc2ccccc2CC(F)(F)F)c(C)nn1C,test_scaffolds
O=C(NCCc1nc[nH]n1)c1ccc(-c2cscn2)cc1,test_scaffolds
COc1c(NC(=O)Nc2ccc(F)cc2OC(F)F)c(C)nn1C,test_scaffolds
COc1c(NC(=O)Nc2c(F)cc(F)cc2F)c(C)nn1C,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1ncccc1Br,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)Nc1ccc(C(N)=O)cc1F,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(C(N)=O)cc1F,test_scaffolds
COc1c(NC(=O)Nc2ccc(C(N)=O)cc2F)c(C)nn1C,test_scaffolds
NC(=O)c1ccc(NC(=O)N(CCCCO)C2CC2)c(F)c1,test_scaffolds
COc1c(NC(=O)Nc2cccc(C)c2Cl)c(C)nn1C,test_scaffolds
CC(=O)N(C)c1cccc(NC(=O)NCCc2ccc(F)cc2C)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(N(C)C(C)=O)c1,test_scaffolds
CC(=O)N(C)c1cccc(NC(=O)N(CCCCO)C2CC2)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cccc(F)c1C,test_scaffolds
COc1c(NC(=O)Nc2cccc(F)c2C)c(C)nn1C,test_scaffolds
COc1c(NC(=O)Nc2ccc(SC)c(Cl)c2)c(C)nn1C,test_scaffolds
CSc1ccc(NC(=O)N(CCCCO)C2CC2)cc1Cl,test_scaffolds
CC(CCCO)NC(=O)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
CC(CCCO)NC(=O)Nc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
COc1c(NC(=O)Nc2cc(C)c(NC(C)=O)c(C)c2)c(C)nn1C,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(F)cc1C#N,test_scaffolds
COc1c(NC(=O)Nc2ccc(C)c(C(=O)N(C)C)c2)c(C)nn1C,test_scaffolds
Cc1ccc(NC(=O)N(CCCCO)C2CC2)cc1C(=O)N(C)C,test_scaffolds
COc1c(NC(=O)Nc2ccc(F)c(C(=O)N(C)C)c2)c(C)nn1C,test_scaffolds
CN(C)C(=O)c1cc(NC(=O)N(CCCCO)C2CC2)ccc1F,test_scaffolds
COc1c(NC(=O)Nc2cc(C(=O)N(C)C)ccc2F)c(C)nn1C,test_scaffolds
CN(C)C(=O)c1ccc(F)c(NC(=O)N(CCCCO)C2CC2)c1,test_scaffolds
COc1cc(OC)c(NC(=O)N(CCO)C2CC2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)NCCc2ccccc2F)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)NC2CC(C)(OC)C2(C)C)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)NCC(O)c2ccccc2C)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)NC(C)c2c(C)noc2C)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)NC(C)Cn2cncn2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)N(C)CC2CCCO2)cc1F,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cc(F)c(OC)cc1OC,test_scaffolds
COc1cc(OC)c(NC(=O)NCCOc2ccccc2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)NC2CCC(O)CC2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)N(C)C2CCC2)cc1F,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2cc(F)c(OC)cc2OC)c1C,test_scaffolds
COc1cc(OC)c(NC(=O)NC2CCCC(C)C2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)NC(C)C2CCCO2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)NCC(OC)c2ccccc2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)NC2CCCCC2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)NCCc2ccccc2)cc1F,test_scaffolds
Cc1cc(NC(=O)C(C)NS(=O)(=O)c2cnn(C)c2)sn1,test_scaffolds
COc1cc(OC)c(NC(=O)NC2CCCCC2OC)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)N2CCCC(C)CC2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)NCC2CCCO2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)N(C)C2CC2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)Nc2cn[nH]c2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)Nc2cnn(C)c2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)NCCc2cccc(O)c2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)Nc2cnn(CC(F)F)c2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)NC2CCCCC2CO)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)N(C)CCOc2ccccc2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)NCC(C)(O)c2ccccc2)cc1F,test_scaffolds
CCCn1cc(NC(=O)Nc2cc(F)c(OC)cc2OC)cn1,test_scaffolds
COc1cc(OC)c(NC(=O)N2CCCCCC2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)NCc2nc(C)c(C)o2)cc1F,test_scaffolds
COc1cc(OC)c(NC(=O)NC2C3CCOC3C2(C)C)cc1F,test_scaffolds
CN(CC1CCCO1)C(=O)Nc1ccc(Cl)c(Br)c1,test_scaffolds
O=C(Nc1ccc(Cl)c(Br)c1)NC1CCCNC1=O,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(Cl)c(Br)c1,test_scaffolds
CN(C(=O)Nc1ccc(Cl)c(Br)c1)C1CC1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(Cl)c(Br)c2)cn1,test_scaffolds
CCN(CCC#N)C(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
COc1ccc(F)c(NC(=O)NCCOc2cccc(F)c2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NC2CC(C)(OC)C2(C)C)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NCC(O)c2ccccc2C)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NC(C)c2c(C)noc2C)c1,test_scaffolds
COc1ccc(F)c(NC(=O)N(C)CC2CCCO2)c1,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1cc(OC)ccc1F,test_scaffolds
COCCn1cc(NC(=O)Nc2cc(OC)ccc2F)cn1,test_scaffolds
COc1ccc(F)c(NC(=O)N(CC(C)C)C2CC2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NCCc2ccc(OC)c(OC)c2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)Nc2c(C)nn(C)c2OC)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NC2CC(=O)N(C(C)(C)C)C2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)N(C)C2CCC2)c1,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2cc(OC)ccc2F)c1C,test_scaffolds
COc1ccc(F)c(NC(=O)NC2CCCCC2O)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NCC2CC=CCC2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NCc2ccc(-n3cccn3)cc2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)N(C)CCOc2ccccc2OC)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NC2CCCC(C)C2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NC(C)C2CCCO2)c1,test_scaffolds
COc1cccc(OCCNC(=O)Nc2cc(OC)ccc2F)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NC2CCN(c3ccccc3)C2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)N2CCCC(c3nc(C)no3)C2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NCC(OC)c2ccccc2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)N(C)Cc2c(C)noc2C)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NC(C)c2ccc3c(c2)OCCO3)c1,test_scaffolds
COc1ccc(C(O)CNC(=O)Nc2cc(OC)ccc2F)cc1,test_scaffolds
COc1ccc(F)c(NC(=O)NCCc2ccccc2)c1,test_scaffolds
COc1ccc(CCNC(=O)Nc2cc(OC)ccc2F)cc1,test_scaffolds
COc1ccc(F)c(NC(=O)NC2CCCCC2OC)c1,test_scaffolds
COc1ccc(F)c(NC(=O)N2CCCC(C)CC2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NCC(=O)N2CCCC2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NCC(=O)N2CCc3ccccc32)c1,test_scaffolds
COc1ccc(F)c(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
CCOC(=O)C1CCC(NC(=O)Nc2cc(OC)ccc2F)CC1,test_scaffolds
COc1ccc(F)c(NC(=O)NCCc2cccc(O)c2)c1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2cc(OC)ccc2F)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NCC(C)Oc2ccccc2OC)c1,test_scaffolds
COc1ccc(F)c(NC(=O)Nc2cnn(CC(C)C)c2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NCCOCc2ccccc2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NCC(O)c2ccc(F)cc2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NCC(C)(O)c2ccccc2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)N2CCC3(C2)OCCO3)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NC2CCC(=O)N(C)C2)c1,test_scaffolds
CCCn1cc(NC(=O)Nc2cc(OC)ccc2F)cn1,test_scaffolds
COc1ccc(F)c(NC(=O)NCc2cc(=O)[nH]c3ccccc23)c1,test_scaffolds
COc1ccc(F)c(NC(=O)N2CCCCCC2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NCc2nc(C)c(C)o2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NCCOc2ccc(C#N)cc2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NCc2ncc(C(C)(C)C)o2)c1,test_scaffolds
COc1ccc(F)c(NC(=O)NCC(=O)OC2CCCCC2)c1,test_scaffolds
O=C(Nc1cccn(Cc2ccc(F)cc2)c1=O)N1CC2CCC1C2,test_scaffolds
O=C(Nc1cnn(-c2ccccc2F)c1)NC(C1CC1)C1CC1,test_scaffolds
COc1ccc(NC(=O)Nc2cnn(-c3ccccc3F)c2)cc1,test_scaffolds
COc1cccc(NC(=O)Nc2cnn(-c3ccccc3F)c2)c1,test_scaffolds
O=C(NCc1nncn1C1CC1)Nc1cnn(-c2ccccc2F)c1,test_scaffolds
O=C(Nc1cnn(-c2ccccc2F)c1)N1CCC2(C1)OCCO2,test_scaffolds
O=C(Nc1cccn(Cc2ccccc2)c1=O)N1CC2CCC1C2,test_scaffolds
COc1ccc(NC(=O)Nc2cccn(Cc3ccccc3)c2=O)cc1,test_scaffolds
O=C(NCc1cccs1)Nc1cccn(Cc2ccccc2)c1=O,test_scaffolds
Cc1ccccc1NC(=O)Nc1cccn(Cc2ccccc2)c1=O,test_scaffolds
CCc1ccc(C(NC(=O)CNC(=O)c2ccoc2C)C(C)(C)C)o1,test_scaffolds
O=C(c1ccc2[nH]ccc2c1)N1CCC(C(F)(F)F)CC1,test_scaffolds
CC(C)Nc1cccc(CNC(=O)c2ccnc(-n3cncn3)c2)c1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NCc1cccc(NC(C)C)c1,test_scaffolds
CC(C)Nc1cccc(CNC(=O)c2cc(C#N)cn2C)c1,test_scaffolds
Cc1nn(C)c2ncc(C(=O)NCc3cccc(NC(C)C)c3)cc12,test_scaffolds
CC(C)Nc1cccc(CNC(=O)c2cc(Cl)c[nH]2)c1,test_scaffolds
COC(=O)N1CCCC(C(=O)NCc2cccc(NC(C)C)c2)C1,test_scaffolds
CCC(=O)N1CCCC(C(=O)NCc2cccc(NC(C)C)c2)C1,test_scaffolds
CC(C)Nc1cccc(CNC(=O)C(C)NC(=O)c2ccco2)c1,test_scaffolds
Cc1c(C(=O)NCc2cccc(NC(C)C)c2)cnn1-c1ccccn1,test_scaffolds
CC(C)Nc1cccc(CNC(=O)Cc2c[nH]c3ccc(F)cc23)c1,test_scaffolds
CC(C)Nc1cccc(CNC(=O)c2ccc(Cn3ccnc3)cc2)c1,test_scaffolds
CC(C)Nc1cccc(CNC(=O)CN2CCCCC2=O)c1,test_scaffolds
CC(C)Nc1cccc(CNC(=O)Cc2cccc(O)c2)c1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCc2cccc(NC(C)C)c2)c1C,test_scaffolds
CC(C)Nc1cccc(CNC(=O)Cn2ccc(=O)n(C)c2=O)c1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)NCc2cccc(NC(C)C)c2)cc1,test_scaffolds
CC(C)Nc1cccc(CNC(=O)c2cc(C#N)c[nH]2)c1,test_scaffolds
CC(C)Nc1cccc(CNC(=O)c2cccc3c2OCC(=O)N3)c1,test_scaffolds
CC(C)Nc1cccc(CNC(=O)C2COc3ccccc32)c1,test_scaffolds
Cc1cc(O)c(C(C)C)cc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
Cc1cc(O)c(C(C)C)cc1NC(=O)C1CCC(C(N)=O)CC1,test_scaffolds
Cc1cc(O)c(C(C)C)cc1NC(=O)c1cccc(-n2cncn2)c1,test_scaffolds
NC(=O)c1cc(C(F)(F)F)nc2ccc(C(F)(F)F)cc12,test_scaffolds
Cc1cc(O)c(C(C)C)cc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
Cc1cc(O)c(C(C)C)cc1NC(=O)CCc1ccncc1,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2cc(C(C)C)c(O)cc2C)C1,test_scaffolds
Cc1cc(O)c(C(C)C)cc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
O=C(Nc1cccn(Cc2ccccc2)c1=O)c1ccc2[nH]cnc2c1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NC12CC3CC(CC(C3)C1)C2,test_scaffolds
CC1CCC(NC(=O)N(C)CCOCC2CC2)CC1,test_scaffolds
CC(NC(=O)N(CCCCO)C1CC1)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1ccc(C(C)NC(=O)NC(C)(CO)C2CCCCC2)o1,test_scaffolds
Cc1ccc(CNC(=O)NC(C)(CO)C2CCCCC2)s1,test_scaffolds
CC(CO)(NC(=O)NCCCn1cccn1)C1CCCCC1,test_scaffolds
CC(CCCO)NC(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CC(C)Nc1cccc(CNC(=O)NCc2cccc(C#N)c2)c1,test_scaffolds
CC(C)Nc1cccc(CNC(=O)NCc2cccc(C(N)=O)c2)c1,test_scaffolds
COC(=O)c1sccc1Cn1nnc(-c2ccccc2)n1,test_scaffolds
COC(=O)c1sccc1CN1CCN(C(C)=O)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccsc2C(=O)OC)CC1,test_scaffolds
CCn1c(Cc2ccccc2)nnc1SCC(C)C(C)=O,test_scaffolds
CCC(C)CSc1nnc(CN2CCCC2=O)o1,test_scaffolds
COC(=O)c1sccc1CSc1nnnn1C,test_scaffolds
COC(=O)c1sccc1CN1CCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
COC(=O)c1sccc1CSc1nc2ccccc2c(=O)n1C,test_scaffolds
Cn1c(SCCCNC(=O)C2CCCC2)nnc1C1CC1,test_scaffolds
Cc1cc2c(o1)CC(C)(C)CC2NC(=O)N(CCCCO)C1CC1,test_scaffolds
CCC(C)CSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1,test_scaffolds
COC(=O)c1sccc1CN1CCN(C(=O)C(C)(C)C)CC1,test_scaffolds
COC(=O)c1sccc1CN1CCN(C(=O)N(C)C)CC1,test_scaffolds
CC(=O)C(C)CSc1nnc(NC2CC2)s1,test_scaffolds
CC(=O)C(C)CSc1nnc(NCc2ccco2)s1,test_scaffolds
COC(=O)c1sccc1Cn1nnc(-c2ccc(C(N)=O)cc2)n1,test_scaffolds
COC(=O)c1sccc1CSc1nnnn1C(C)(C)C,test_scaffolds
CC(=O)C(C)CSc1nnnn1CC1CCCO1,test_scaffolds
CC(=O)C(C)CSc1nnnn1C1CCCC1,test_scaffolds
COC(=O)c1sccc1CSc1nnnn1C(C)C,test_scaffolds
COC(=O)c1sccc1CSc1nnnn1CC(C)C,test_scaffolds
COCCCCSc1nc2c(cc1C#N)CCCC2,test_scaffolds
CCc1n[nH]c(SCc2ccsc2C(=O)OC)n1,test_scaffolds
CCn1cc(C#N)c(=O)n(Cc2ccsc2C(=O)OC)c1=O,test_scaffolds
COC(=O)c1sccc1CSc1ncn(-c2ccccc2)n1,test_scaffolds
COC(=O)c1sccc1CSc1nc(C)c(C)o1,test_scaffolds
CC(=O)C(C)CSc1nnc(N(C(C)=O)C2CC2)s1,test_scaffolds
CCC(C)CSc1nnc(N(C(C)=O)C2CC2)s1,test_scaffolds
COC(=O)c1sccc1Cn1nnc(-c2ccc(F)c(C)c2)n1,test_scaffolds
O=c1onc(-c2cccnc2)n1CCCC1CCCC1,test_scaffolds
COC(=O)c1sccc1Cn1c(-c2ncccn2)noc1=O,test_scaffolds
COCCCCn1c(-c2ccccc2C)noc1=O,test_scaffolds
COC(=O)c1sccc1CSc1nnnn1CC(F)(F)F,test_scaffolds
CCC(C)Cn1c(-c2ccc(OC)c(OC)c2)noc1=O,test_scaffolds
COc1ccc(-n2cnnc2SCC(C)C(C)=O)cn1,test_scaffolds
CCC(C)CSc1nncn1-c1ccc(OC)nc1,test_scaffolds
COC(=O)c1sccc1CSc1nc(=O)ccn1C(C)C,test_scaffolds
COC(=O)c1sccc1CSc1ncnc2nc[nH]c12,test_scaffolds
COCCCCSc1nc2cc(C)ccc2o1,test_scaffolds
COC(=O)c1ccc(-c2nnn(CCCc3cnn(C)c3)n2)cc1,test_scaffolds
Nn1c(SCCCC2CCCC2)nnc1C1CCOCC1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCC(C)(C)C(N)=O,test_scaffolds
COC(=O)c1sccc1CN1CCN(c2cc(C)nc(C)n2)CC1,test_scaffolds
COC(=O)c1sccc1CN1CCN(CC(F)F)CC1,test_scaffolds
NC(=O)C1CN(CCCNC(=O)C2CCCC2)CCO1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccsc2C(=O)OC)CC1,test_scaffolds
COC(=O)c1sccc1CN1CCN(C(=O)OCC(C)C)CC1,test_scaffolds
O=c1c2cc(Br)cc(F)c2ncn1CC1CCOCC1,test_scaffolds
Cc1noc(Cn2cnc3c(F)cc(Br)cc3c2=O)n1,test_scaffolds
Cc1cnc(Cn2cnc3c(F)cc(Br)cc3c2=O)o1,test_scaffolds
COc1ccccc1C(NC(=O)NCc1nc(C)c(C)o1)C(C)(C)C,test_scaffolds
Cc1nc(CNC(=O)NCc2cccc(NC(C)C)c2)oc1C,test_scaffolds
COC(=O)C1CN(CCCNC(=O)C2CCCC2)CCO1,test_scaffolds
COc1cccc(C(N)=O)c1OCCCc1ccccc1,test_scaffolds
Cc1ncc(CNC(=O)NC(C)(CO)C2CCCCC2)s1,test_scaffolds
Cc1nc(Cn2nnnc2C2CCCC2)sc1C,test_scaffolds
CCN(C)S(=O)(=O)c1c(C)nn(Cc2nc(C)cs2)c1C,test_scaffolds
CCC1CN(CCCNC(=O)C2CCCC2)CC(C)O1,test_scaffolds
Cc1csc(Cn2nc(-c3ccc(C)s3)ccc2=O)n1,test_scaffolds
Cc1csc(COc2cccc(-n3cncn3)c2)n1,test_scaffolds
Cc1csc(Cn2cc(NC(=O)C(C)(C)C)cn2)n1,test_scaffolds
CC(C)CC1COCCN1CCCNC(=O)C1CCCC1,test_scaffolds
Cc1csc(Cn2c(=O)sc3ccccc32)n1,test_scaffolds
CC(C)CCOCCN1CCC(=O)Nc2ccccc21,test_scaffolds
CCCCOCCN1CCC(=O)Nc2ccccc21,test_scaffolds
Cc1csc(CNc2cccc(Cl)c2N2CCOCC2)n1,test_scaffolds
N#CC(c1ccccc1)N1CCN(CCOCC(F)(F)F)CC1,test_scaffolds
CNS(=O)(=O)CCCN1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
N#CC(c1ccccc1)N1CCN(C2CCN(C3CC3)C2=O)CC1,test_scaffolds
N#CC(c1ccccc1)N1CCN(CC(=O)NCc2cccnc2)CC1,test_scaffolds
CCOCCN1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
Cc1csc(CNc2cccc(C)c2C(=O)N2CCCC2)n1,test_scaffolds
CCN(CCC#N)C(=O)CN1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
Cc1csc(CNc2ccc(Cl)cc2NC(=O)c2ccco2)n1,test_scaffolds
CC(C)(C)NC(=O)CN1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
Cc1csc(CNc2ccc(C(=O)N3CCOCC3)cc2)n1,test_scaffolds
CC(C)(C)CCNC(=O)CN1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
Cc1csc(CNc2cc(Cl)ccc2C(=O)N2CCCC2)n1,test_scaffolds
Cc1csc(CNc2ccc(Cl)cc2C(=O)N2CCCC2)n1,test_scaffolds
CC(C)NC(=O)CN1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
CCS(=O)(=O)NCCN1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
Cc1csc(CNc2ccc(C(=O)N3CC(C)OC(C)C3)cc2)n1,test_scaffolds
Cc1csc(CNc2ccc(CCC(=O)N3CCCC3)cc2)n1,test_scaffolds
CC1COCC(C)N1CCCNC(=O)C1CCCC1,test_scaffolds
Cc1csc(CNc2ccc3c(c2)CCN3C(=O)OC(C)(C)C)n1,test_scaffolds
COc1cc(NC(C)C)ccc1S(=O)(=O)N1CCCC1,test_scaffolds
CCN(CCC#N)C(=O)CNc1ccc2c(c1)C(=O)CCC2,test_scaffolds
CCN(CC(C)C#N)C(=O)CNc1ccc2c(c1)C(=O)CCC2,test_scaffolds
CCn1cc(S(=O)(=O)N2CCSc3ccccc32)cn1,test_scaffolds
CC(C)n1cc(S(=O)(=O)N2CCSc3ccccc32)cn1,test_scaffolds
CCn1nc(C)c(S(=O)(=O)N2CCSc3ccccc32)c1C,test_scaffolds
Cn1cc(S(=O)(=O)N2CCSc3ccccc32)cn1,test_scaffolds
COC(=O)c1sccc1CN1CCC(CN2CCOCC2)C1,test_scaffolds
O=C(CNc1ccc(Cl)c(Br)c1)NCc1ccco1,test_scaffolds
COc1ccc(F)c(NCc2nc(-c3ccoc3)no2)c1,test_scaffolds
O=S(=O)(Cc1ccon1)N1CCN(CCCC2CCCC2)CC1,test_scaffolds
COc1ccc(F)c(NCC(=O)N(C)Cc2ccco2)c1,test_scaffolds
COc1ccc(F)c(NCC(=O)N(C)Cc2cnn(C)c2)c1,test_scaffolds
COc1ccc(-c2nc(CNc3cc(OC)ccc3F)no2)cc1,test_scaffolds
COc1ccc(F)c(NCc2nc(-c3cccs3)no2)c1,test_scaffolds
COc1ccc(F)c(NCC(=O)NCc2ccco2)c1,test_scaffolds
COc1ccc(F)c(NCC(=O)NC(C)c2ccco2)c1,test_scaffolds
COc1ccc(F)c(NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
COc1ccc(F)c(NC2CCN(c3sccc3C#N)C2=O)c1,test_scaffolds
N#Cc1ccc(Cl)c(NCc2noc(-c3ccsc3)n2)c1,test_scaffolds
N#Cc1ccc(Cl)c(NCc2nc(-c3ccoc3)no2)c1,test_scaffolds
COc1ccc(-c2nc(CNc3cc(C#N)ccc3Cl)no2)cc1,test_scaffolds
N#Cc1ccc(Cl)c(NCc2nc(-c3cccs3)no2)c1,test_scaffolds
CC(NC(=O)CNc1cc(C#N)ccc1Cl)c1ccco1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2cc(C#N)ccc2Cl)o1,test_scaffolds
CC(C)CCOCCN1CC(C)C(=O)Nc2ccccc21,test_scaffolds
Cc1nsc(N2CCN(CCCNC(=O)C3CCCC3)CC2)n1,test_scaffolds
CC(C)CCOCCN1CCC(=O)Nc2cc(F)ccc21,test_scaffolds
CCC(C)CN1CCC(=O)Nc2cc(F)ccc21,test_scaffolds
CCCCOCCN1CCC(=O)Nc2cc(F)ccc21,test_scaffolds
NC(=O)C1(NCc2ccc(S(=O)(=O)C(F)F)cc2)CCCCC1,test_scaffolds
CC1(C)C(=O)Nc2ccc(S(=O)(=O)Nc3ccsc3)cc21,test_scaffolds
NC(=O)C1(NCc2cc(Br)ccc2F)CCCCC1,test_scaffolds
N#Cc1cc(F)ccc1CNC1(C(N)=O)CCCCC1,test_scaffolds
NC(=O)C1(NCc2cc3ccccc3[nH]c2=O)CCCCC1,test_scaffolds
NC(=O)C1(NCc2ccccc2OCC(F)(F)F)CCCCC1,test_scaffolds
NC(=O)C1(NCc2ccc(Br)c(F)c2)CCCCC1,test_scaffolds
CN(C)C(=O)Sc1cccc(CNC2(C(N)=O)CCCCC2)c1,test_scaffolds
CNC(=O)c1ccc(CNC2(C(N)=O)CCCCC2)cc1,test_scaffolds
CN(C)C(=O)Sc1ccc(CNC2(C(N)=O)CCCCC2)cc1,test_scaffolds
NC(=O)C1(NCc2csc(Cc3ccccc3)n2)CCCCC1,test_scaffolds
NC(=O)C1(NCc2cc(Cl)ccc2Cl)CCCCC1,test_scaffolds
NC(=O)C1(NCc2c(Cl)cccc2Cl)CCCCC1,test_scaffolds
COc1ccc(CNC2(C(N)=O)CCCCC2)cc1F,test_scaffolds
NC(=O)C1(NCc2cc(F)cc(Br)c2)CCCCC1,test_scaffolds
NC(=O)C1(NCc2cc(F)ccc2F)CCCCC1,test_scaffolds
NC(=O)C1(NCc2ccc(F)cc2F)CCCCC1,test_scaffolds
Cc1cc(C)cc(CNC2(C(N)=O)CCCCC2)c1,test_scaffolds
CNC(=O)c1cccc(CNC2(C(N)=O)CCCCC2)c1,test_scaffolds
Cc1cccc(C)c1CNC1(C(N)=O)CCCCC1,test_scaffolds
COc1ccc(CNC2(C(N)=O)CCCCC2)c(Cl)c1,test_scaffolds
Cc1cc(C)c(CNC2(C(N)=O)CCCCC2)c(C)c1,test_scaffolds
CC(C)CNC(=O)c1cccc(CNC2(C(N)=O)CCCCC2)c1,test_scaffolds
COc1cc(CNC2(C(N)=O)CCCCC2)ccc1SC,test_scaffolds
NC(=O)C1(NCc2csc(CCc3ccccc3)n2)CCCCC1,test_scaffolds
CN(C)c1ccccc1CNC1(C(N)=O)CCCCC1,test_scaffolds
Cc1ccc(C(C)NC(=O)NCc2ccccc2CO)cc1F,test_scaffolds
CCn1cc(S(=O)(=O)N2CC(C)Sc3ccccc32)cn1,test_scaffolds
CC1CN(S(=O)(=O)c2cnn(C(C)C)c2)c2ccccc2S1,test_scaffolds
Cc1[nH]ncc1S(=O)(=O)N1CC(C)Sc2ccccc21,test_scaffolds
CC1CN(S(=O)(=O)c2cnn(C)c2)c2ccccc2S1,test_scaffolds
Cn1cc(S(=O)(=O)N2CC(C)(C)Sc3ccccc32)cn1,test_scaffolds
O=S(=O)(Nc1cnn(-c2ccccc2F)c1)c1cccs1,test_scaffolds
O=c1c(NS(=O)(=O)c2ccccc2)cccn1Cc1ccccc1,test_scaffolds
CCC(C)CN1CC(CCN2CCCC2=O)c2ccccc21,test_scaffolds
Cc1cccc(C2(CNC(=O)NC(C)CCCO)CCCC2)c1,test_scaffolds
O=C(NCc1ccc2c(c1)OCCCO2)N(CCCCO)C1CC1,test_scaffolds
Cc1cccnc1CNC(=O)NC1CCN(c2c(F)cccc2F)C1,test_scaffolds
CCc1nc2n(n1)CCCC2NC1CCN(c2ccccc2F)C1=O,test_scaffolds
CCc1nc2n(n1)CCCC2NC1CCCN(c2ccccc2)C1=O,test_scaffolds
CCc1nc2n(n1)CCCC2NC1CCN(c2ccccc2)C1=O,test_scaffolds
CCc1nc2n(n1)CCCC2NC1CCN(c2ccc(C)cc2)C1=O,test_scaffolds
Cc1cccc(OCC(O)CNC(=O)c2c(C)nn(C)c2C)c1,test_scaffolds
COc1c(NC(=O)Nc2ccccn2)c(C)nn1C,test_scaffolds
O=C(Nc1cccc(F)c1)Nc1cnn(-c2ccccc2F)c1,test_scaffolds
O=C(Nc1cnn(-c2ccccc2F)c1)Nc1ccc(F)cc1F,test_scaffolds
O=C(Nc1ccc(F)cc1)Nc1cnn(-c2ccccc2F)c1,test_scaffolds
N#Cc1ccc(NC(=O)Nc2cnn(-c3ccccc3F)c2)cc1,test_scaffolds
N#Cc1cccc(NC(=O)Nc2cnn(-c3ccccc3F)c2)c1,test_scaffolds
O=C(Nc1cnn(-c2ccccc2F)c1)Nc1ccccc1F,test_scaffolds
Cc1oc(C(=O)N2CC(C)CC(C)C2)cc1S(N)(=O)=O,test_scaffolds
Cn1cnc(S(=O)(=O)NCC(=O)NCc2cccs2)c1,test_scaffolds
Cc1oc(C(=O)N2CCCC2c2cccn2C)cc1S(N)(=O)=O,test_scaffolds
Cc1ccc(C(NC(=O)c2cc(S(N)(=O)=O)c(C)o2)C2CC2)cc1,test_scaffolds
CC(NC(=O)N(CCCCO)C1CC1)C(=O)N1CCCCC1C,test_scaffolds
CC(NC(=O)N(CCCCO)C1CC1)C(=O)N1CCCCC1,test_scaffolds
CC(NC(=O)NC(C)(CO)C1CCCCC1)C(=O)N1CCCCC1,test_scaffolds
Cc1csc(CN2CC=C(c3ccc(O)cc3)CC2)n1,test_scaffolds
CCN(Cc1cccs1)C(=O)CNS(=O)(=O)c1cn(C)cn1,test_scaffolds
Cc1ccc(NC(=O)CNS(=O)(=O)c2cn(C)cn2)nc1,test_scaffolds
CC(CCCO)NC(=O)NC(c1cccs1)c1cccs1,test_scaffolds
CCc1ccc(CNC(=O)CNS(=O)(=O)c2cn(C)cn2)s1,test_scaffolds
Cc1ccnc(NC(=O)CNS(=O)(=O)c2cn(C)cn2)c1,test_scaffolds
CCN(C(=O)CNS(=O)(=O)c1cn(C)cn1)C1CCCC1,test_scaffolds
Cc1ccc(CNC(=O)CNS(=O)(=O)c2cn(C)cn2)s1,test_scaffolds
Cc1oc(C(=O)N(Cc2cccnc2)C(C)C)cc1S(N)(=O)=O,test_scaffolds
CN(C(=O)c1[nH]nc(C2CC2)c1Cl)c1ccc(F)cc1,test_scaffolds
Cc1oc(C(=O)NC2(c3ccccc3)CCC2)cc1S(N)(=O)=O,test_scaffolds
Cn1cnc(S(=O)(=O)NCC(=O)N=c2sccn2C)c1,test_scaffolds
CCOc1ccccc1C1=CCN(Cc2nc(C)cs2)CC1,test_scaffolds
CCC(C)n1nccc1NC(=O)CNS(=O)(=O)c1cn(C)cn1,test_scaffolds
CC(=O)Nc1ccc(C)cc1NC(=O)c1[nH]nc(C2CC2)c1Cl,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)NC(C)c1cnn(C)c1,test_scaffolds
Cc1oc(C(=O)N2CCC(Nc3ccccc3)C2)cc1S(N)(=O)=O,test_scaffolds
Cc1oc(C(=O)NCCCNc2ccccc2)cc1S(N)(=O)=O,test_scaffolds
Cc1oc(C(=O)N2CCOCC2CC(C)C)cc1S(N)(=O)=O,test_scaffolds
CC(CCCO)NC(=O)NC1CCCC1c1ccc(F)cc1,test_scaffolds
Cc1oc(C(=O)NCCc2cc3ccccc3o2)cc1S(N)(=O)=O,test_scaffolds
CC(C(=O)N1CCCC1)N1CCN(Cc2nc(C3CC3)no2)CC1,test_scaffolds
CC(C(=O)N1CCCC1)N1CCN(CC(=O)N(C)CC2CC2)CC1,test_scaffolds
CC(C(=O)N1CCCC1)N1CCN(C2CCN(C3CC3)C2=O)CC1,test_scaffolds
COc1ccccc1C(NC(=O)NCc1ncc(C)s1)C(C)(C)C,test_scaffolds
Cc1cnc(CNC(=O)NCc2cccc(NC(C)C)c2)s1,test_scaffolds
N#CCCN(CCC(F)(F)F)Cc1cccc2cccnc12,test_scaffolds
N#CCCN(CCC(F)(F)F)Cc1c(Cl)ccc2cccnc12,test_scaffolds
N#CCCN(CCC(F)(F)F)Cc1cc(F)cc2cccnc12,test_scaffolds
Cc1cc(CN(CCC#N)CCC(F)(F)F)c2ccccc2n1,test_scaffolds
N#CCCN(CCC(F)(F)F)Cc1ccc(F)c2cccnc12,test_scaffolds
CCc1ccc(CN2CCN(Cc3nc(C)cs3)CC2)s1,test_scaffolds
Cc1nc(CN2CCC(OCCOc3ccccc3)CC2)sc1C,test_scaffolds
Cc1csc(CN2CCC(CCN3CC(C)OC(C)C3)CC2)n1,test_scaffolds
CC(CO)(NC(=O)NCc1ccc(C(N)=O)o1)C1CCCCC1,test_scaffolds
CC#CCN(Cc1ccccc1)CC(O)c1cccs1,test_scaffolds
Fc1ccc2c(c1)N(Cc1nc(C3CC3)no1)CCO2,test_scaffolds
Cc1nc(CN2CCOc3ccc(F)cc32)oc1C,test_scaffolds
CC(=O)N1CCN(C(=O)CN2CCOc3ccc(F)cc32)CC1,test_scaffolds
NC(=O)c1cccc(CN2CCOc3ccc(F)cc32)c1,test_scaffolds
O=S1(=O)N=C(CN2CCOc3ccc(F)cc32)Nc2ccccc21,test_scaffolds
O=c1cc(CN2CCOc3ccc(F)cc32)occ1O,test_scaffolds
O=C(CN1CCOc2ccc(F)cc21)N1CCCC1c1cccs1,test_scaffolds
O=C1CN(C(=O)CN2CCOc3ccc(F)cc32)CCN1,test_scaffolds
CCc1nc(CN2CCOc3ccc(F)cc32)no1,test_scaffolds
CS(=O)(=O)N1CCCC(CN2CCOc3ccc(F)cc32)C1,test_scaffolds
CC(CO)(NC(=O)NC1CC(=O)N(C2CC2)C1)C1CCCCC1,test_scaffolds
O=C(CN1CCOc2ccc(F)cc21)NC1CCOc2ccccc21,test_scaffolds
O=C(CN1CCOc2ccc(F)cc21)NCc1cccnc1,test_scaffolds
Cc1cnc(C(C)NC(=O)NCc2cccc(NC(C)C)c2)s1,test_scaffolds
O=c1[nH]c(CN2CCOc3ccc(F)cc32)nc2ccsc12,test_scaffolds
CC(C)(C)OC(=O)NC1CCCN1S(=O)(=O)c1ccccc1F,test_scaffolds
COC(=O)c1ccc(F)cc1NCC1CCCOC1,test_scaffolds
CCC1(CNC(=O)NC(C)(CO)C2CCCCC2)CC1,test_scaffolds
O=c1cc(CN2CCOc3ccc(F)cc32)nc2ccc(Cl)cn12,test_scaffolds
Fc1ccc2c(c1)N(Cc1noc(C3CC3)n1)CCO2,test_scaffolds
CC(C)c1nc(CN2CCOc3ccc(F)cc32)no1,test_scaffolds
CC(=O)Nc1cccc(CN2CCOc3ccc(F)cc32)c1,test_scaffolds
C#CCN1CCN(C(=O)CN2CCOc3ccc(F)cc32)CC1,test_scaffolds
N#Cc1ccc(F)c(CN2CCOc3ccc(F)cc32)c1,test_scaffolds
COC(=O)CCCc1nc(CN2CCOc3ccc(F)cc32)no1,test_scaffolds
CN(C)C(=O)c1ccc(CN2CCOc3ccc(F)cc32)cc1,test_scaffolds
CC(C)Nc1cccc(CNC(=O)N2CCNC(=O)C2C(C)C)c1,test_scaffolds
CC(C)Nc1cccc(CNC(=O)N2CCNC(=O)C2)c1,test_scaffolds
CC(C)Nc1cccc(CNC(=O)NC(C)(C)c2nccs2)c1,test_scaffolds
CNC(=O)CN(Cc1ccccc1)CC(O)c1cccs1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)N1CCCC1CN1CCOCC1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)N(C)CCN1CCOCC1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)N1CCC(N2CCCC2=O)CC1,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)N(C)C1CC1,test_scaffolds
O=C(NCc1cn(-c2ccccc2)nn1)N1CCC2(C1)OCCO2,test_scaffolds
Cc1ccc(CNC(=O)NCC(C)(C)O)c(OCC2CC2)c1,test_scaffolds
CCc1noc(CC)c1CNC(=O)N1CCC(n2cncn2)CC1,test_scaffolds
CCc1noc(CC)c1CNC(=O)N(C)CCN1CCOCC1,test_scaffolds
Cc1oc(C(=O)N2CCc3sccc3C2C)cc1S(N)(=O)=O,test_scaffolds
O=C(NCC1COc2ccccc2C1)c1[nH]nc(C2CC2)c1Cl,test_scaffolds
Cc1oc(C(=O)Nc2nc3ccccc3s2)cc1S(N)(=O)=O,test_scaffolds
CCC(C)(C)NC(=O)c1sc2nc(C)ccc2c1N,test_scaffolds
Cc1ccc2c(N)c(C(=O)NC(C)(C)C)sc2n1,test_scaffolds
CCC(C)NC(=O)c1sc2nc(C)ccc2c1N,test_scaffolds
Cc1nnc2sc(C(=O)NC3CC3)c(N)c2c1C,test_scaffolds
Cc1ccc2c(N)c(C(=O)Nc3cccnc3)sc2n1,test_scaffolds
CCOCCCNC(=O)c1sc2nc(C)ccc2c1N,test_scaffolds
Cc1cccc(NC(=O)CNS(=O)(=O)c2cn(C)cn2)n1,test_scaffolds
Cn1cnc(S(=O)(=O)NCC(=O)Nc2nc(C3CC3)cs2)c1,test_scaffolds
COc1ccc(N(C)C(=O)c2[nH]nc(C3CC3)c2Cl)cc1OC,test_scaffolds
Cc1oc(C(=O)N(C)CC2CCCC2)cc1S(N)(=O)=O,test_scaffolds
CCCn1nccc1NC(=O)CNS(=O)(=O)c1cn(C)cn1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNS(=O)(=O)c2cn(C)cn2)s1,test_scaffolds
Cc1oc(C(=O)N2C(C)CCCC2C)cc1S(N)(=O)=O,test_scaffolds
CC(C)N(C(=O)CNS(=O)(=O)c1cn(C)cn1)C1CCCC1,test_scaffolds
CN(Cc1ccccn1)C(=O)NC1CCN(c2c(F)cccc2F)C1,test_scaffolds
O=C(NC1CCN(c2c(F)cccc2F)C1)N1CCC(CO)CC1,test_scaffolds
Cc1ccccc1C(NC(=O)c1cc(S(N)(=O)=O)c(C)o1)C1CC1,test_scaffolds
CCN(C(=O)c1cc(S(N)(=O)=O)c(C)o1)C(C)c1cccnc1,test_scaffolds
Cn1cnc(S(=O)(=O)NCC(=O)N2CCC3(CCCC3)CC2)c1,test_scaffolds
Cc1oc(C(=O)N2CCC(C(C)C)CC2)cc1S(N)(=O)=O,test_scaffolds
CCCC1C(C)CCCN1C(=O)c1cc(S(N)(=O)=O)c(C)o1,test_scaffolds
Cc1oc(C(=O)N(C)CCc2cccs2)cc1S(N)(=O)=O,test_scaffolds
CC(CNC(=O)CNS(=O)(=O)c1cn(C)cn1)c1ccsc1,test_scaffolds
Cn1cnc(S(=O)(=O)NCC(=O)NC2CCCC2(C)C)c1,test_scaffolds
O=C1CN(C(=O)c2ccc(CNc3ncccc3Cl)cc2)CCN1,test_scaffolds
Cc1ccnc(NC(=O)C2CCN(c3ncccc3Cl)CC2)c1,test_scaffolds
Cc1ccccc1S(=O)(=O)N1CCc2c(N)cccc21,test_scaffolds
CS(=O)(=O)c1ccc(OCCNc2ncccc2Cl)cc1,test_scaffolds
Cc1ccc(CNc2ccc(C(N)=O)nn2)c(OCC2CC2)c1,test_scaffolds
Cc1cc(F)ccc1CCNCc1cc(C#N)n(C)c1C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(CC(C)C)CC(C)C,test_scaffolds
CCCN(CCO)C(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(CCOC)CC(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(CC)C(C)C(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(CC)C1CC1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(C)C(C)C,test_scaffolds
C=C(C)CN(CC)C(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(CC)CC(C)CC,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NC(C)C(=O)NC(C)(C)C,test_scaffolds
Cn1c(CNC2CCN(c3c(F)cccc3F)C2)nc2ccccc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(C)CC,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCC(C)(C)O,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NC(CC)(CC)CC,test_scaffolds
C=CCN(CC=C)C(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N1CCC2CCCCC21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NC(CC(C)C)C(=O)NC,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(CCCO)CC(C)(C)C,test_scaffolds
CCCC(C)(C)NC(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(C1CC1)C(C)C(C)C,test_scaffolds
CCCCN(CCO)C(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCCCCN(C(=O)NC1CCCn2nc(CC)nc21)C(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(CC)CC,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(Cc1cccs1)C1CC1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCC(C)CCO,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(C1CC1)C(C)C(C)CC,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)N(C)C1CC1,test_scaffolds
CCc1nc2n(n1)CCCC2NCc1cccc(Oc2ccccc2)c1,test_scaffolds
CCc1nc2n(n1)CCCC2NCc1ccccn1,test_scaffolds
CCc1nc2n(n1)CCCC2NCc1ccc(-n2cccn2)cc1,test_scaffolds
CN(CCOCC1CC1)c1ncccc1C(=O)N1CCCCC1,test_scaffolds
CC1CCN(C(=O)c2ccc(N(C)CCOCC3CC3)nc2)CC1,test_scaffolds
Cc1n[nH]cc1CNC(c1ccccc1)c1cccc(F)c1,test_scaffolds
CC(NC(=O)N1CCNC(=O)C1)c1cccc(N2CCCC2)c1,test_scaffolds
CCc1ccc(S(=O)(=O)N2CCCC(c3ncc[nH]3)C2)s1,test_scaffolds
CC(C)C(NS(=O)(=O)c1c[nH]cn1)c1nnc2ccccn12,test_scaffolds
COc1ccccc1C(NC(=O)N1CCNC(=O)CC1)C(C)(C)C,test_scaffolds
COc1ccccc1C(NC(=O)N1CCNC(=O)C1)C(C)(C)C,test_scaffolds
O=S(=O)(CC1CCOCC1)NCc1cn(-c2ccccc2)nn1,test_scaffolds
O=S(=O)(CC1CCOC1)NCc1cn(-c2ccccc2)nn1,test_scaffolds
Cc1ccc(CNS(C)(=O)=O)c(OCC2CC2)c1,test_scaffolds
Cc1ccc(CNS(=O)(=O)N(C)C)c(OCC2CC2)c1,test_scaffolds
CCS(=O)(=O)NCc1ccc(C)cc1OCC1CC1,test_scaffolds
CCc1noc(CC)c1CNS(=O)(=O)Cc1cccc(C#N)c1,test_scaffolds
CCc1noc(CC)c1CNS(=O)(=O)Cc1cccc(C)c1,test_scaffolds
CCc1noc(CC)c1CNS(=O)(=O)Cc1cccc(F)c1,test_scaffolds
CCc1noc(CC)c1CNS(=O)(=O)Cc1ccccc1Cl,test_scaffolds
CCc1noc(CC)c1CNS(=O)(=O)N1CCCCCC1,test_scaffolds
Cc1ccc(C(C)NC(=O)N2CCNC(=O)CC2)cc1F,test_scaffolds
Cc1ccc(C(C)NC(=O)N2CCNC(=O)C2C(C)C)cc1F,test_scaffolds
O=S(=O)(NC1CCN(c2c(F)cccc2F)C1)c1ccccc1,test_scaffolds
Cc1ccc(C(C)NC(=O)NC(C)(C)c2nccs2)cc1F,test_scaffolds
CCc1nc2n(n1)CCCC2NS(=O)(=O)CCC(C)(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NS(=O)(=O)N(C)CCC#N,test_scaffolds
CCOCCS(=O)(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NS(=O)(=O)CCC(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NS(=O)(=O)N(C)CC,test_scaffolds
CCc1nc2n(n1)CCCC2NS(=O)(=O)c1ccc(CC)s1,test_scaffolds
CCCCS(=O)(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCCC(C)CS(=O)(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NS(=O)(=O)CCCOC,test_scaffolds
CCc1nc2n(n1)CCCC2NS(=O)(=O)N(C)CCOC,test_scaffolds
CCc1nc2n(n1)CCCC2NS(=O)(=O)N(C)C1CCCCC1,test_scaffolds
CCc1nc2n(n1)CCCC2NS(=O)(=O)c1ccc(C)s1,test_scaffolds
CCc1nc2n(n1)CCCC2NS(=O)(=O)N(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NS(=O)(=O)CCOC,test_scaffolds
CCCS(=O)(=O)NC1CCCn2nc(CC)nc21,test_scaffolds
CCc1nc2n(n1)CCCC2NS(=O)(=O)c1cccs1,test_scaffolds
CCc1nc2n(n1)CCCC2NS(=O)(=O)N(C)C(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NS(=O)(=O)CC,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)OC(C)(C)C,test_scaffolds
CCc1nc2n(n1)CCCC2NS(=O)(=O)CC(C)CC,test_scaffolds
CN(CCOCC1CC1)S(=O)(=O)c1cnn(C)c1,test_scaffolds
COc1ccccc1C(NS(=O)(=O)N1CCOCC1)C(C)(C)C,test_scaffolds
O=S(=O)(CC1CCOC1)NC(c1ccccc1F)C1CCCC1,test_scaffolds
CC(CCCO)NC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
Cc1ccc(C(C)NS(=O)(=O)N2CCOC(C)C2)cc1F,test_scaffolds
Cc1ccc(C(C)NS(=O)(=O)N2CCOCC2)cc1F,test_scaffolds
Cc1ccc(NC(=O)C2CCCN(C(=O)NC(C)CCCO)C2)nc1,test_scaffolds
CC(CCCO)NC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CC(CCCO)NC(=O)N1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
COC(=O)C1CCCCCC1NS(=O)(=O)c1c[nH]c(C(C)C)n1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)NC(C)CCCO)CC2)c(C)o1,test_scaffolds
COc1ccccc1CN1CCN(C(=O)NC(C)CCCO)CC1,test_scaffolds
CC(CCCO)NC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CC(CCCO)NC(=O)N1CCN(Cc2ccccc2)C(C)(C)C1,test_scaffolds
CC(CCCO)NC(=O)N1CCN(CC(=O)Nc2ccccc2)CC1,test_scaffolds
N#CC(C(=O)Cc1ccc(F)cc1F)c1ccc(C(F)(F)F)cn1,test_scaffolds
Cc1sc(C(=O)N2CCCS2(=O)=O)cc1-c1ccc(F)cc1,test_scaffolds
N#CC(C(=O)Cc1ccc(F)c(F)c1)c1ccccn1,test_scaffolds
N#CC(C(=O)Cc1ccc(F)cc1F)c1ccccn1,test_scaffolds
COCCOC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCOCCOC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(OCC1CCCO1)c1ccc(-c2cscn2)cc1,test_scaffolds
Cc1ncsc1CCOC(=O)Cc1ccc(F)c(F)c1,test_scaffolds
Cc1ncsc1CCOC(=O)Cc1ccc(F)cc1F,test_scaffolds
Cc1ncsc1CCOC(=O)c1cc(C(N)=O)cn1C,test_scaffolds
C#CCCCOC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
C#CCCOC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
NC(=O)COC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)OCC#Cc1ccccc1,test_scaffolds
O=C(OCC(F)F)c1ccc(-c2cscn2)cc1,test_scaffolds
COCCCOC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCC1CCCCC1OC(=O)c1cc(C(N)=O)cn1C,test_scaffolds
CC1CC(OC(=O)c2cc(C(N)=O)cn2C)CC(C)(C)C1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)OC1CCC(C(C)(C)C)CC1,test_scaffolds
CC1CCCC(OC(=O)c2cc(C(N)=O)cn2C)C1,test_scaffolds
CC(C)CC(C(=O)OCC1(C)COC1)N1CCCCC1=O,test_scaffolds
COC1CCCCC1OC(=O)c1cc(C(N)=O)cn1C,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)Cc2ccc(F)c(F)c2)CC1,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)Cc2ccc(F)cc2F)CC1,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)Cc2c(F)cccc2F)CC1,test_scaffolds
CN(C)C(=O)CCOC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cc1c(C(C)OC(=O)c2cc(C(N)=O)cn2C)oc2ccccc12,test_scaffolds
CC(OC(=O)CCSc1ccccn1)c1cnc2ccccc2c1,test_scaffolds
CC(OC(=O)c1cc(C(N)=O)cn1C)c1ccccc1-c1ccccc1,test_scaffolds
CCOC(=O)COC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
NC(=O)c1cccc(COC(=O)c2ccc(-c3cscn3)cc2)c1,test_scaffolds
CS(=O)(=O)NCCOC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)OC1CCCC1n1cccn1,test_scaffolds
O=C(Cc1ccc(F)cc1F)OC1CCCC1n1cccn1,test_scaffolds
O=C(Cc1c(F)cccc1F)OC1CCCC1n1cccn1,test_scaffolds
N#Cc1cccnc1NCCOC(=O)Cc1ccc(F)c(F)c1,test_scaffolds
N#Cc1cccnc1NCCOC(=O)Cc1ccc(F)cc1F,test_scaffolds
N#Cc1cccnc1NCCOC(=O)Cc1c(F)cccc1F,test_scaffolds
CC(=O)NCCCOC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)OCCCn1ccccc1=O,test_scaffolds
NC(=O)c1ccccc1COC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)OC1CCCCC1C#N,test_scaffolds
O=C(CCC(=O)c1ccc(F)c(F)c1)OC1CCOC1,test_scaffolds
CC(C)NC(=O)COC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
Cc1occc1COC(=O)Cc1ccc(F)c(F)c1,test_scaffolds
Cc1occc1COC(=O)Cc1c(F)cccc1F,test_scaffolds
COCC(C)OC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
NC(=O)N1CCCC1COC(=O)Cc1ccc(F)c(F)c1,test_scaffolds
NC(=O)N1CCCC1COC(=O)Cc1c(F)cccc1F,test_scaffolds
NC(=O)NCCCOC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCN1CC(COC(=O)c2cc(C(N)=O)cn2C)CC1=O,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)OCC1CCN(c2ccccc2)C1,test_scaffolds
C#CC(C)OC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
COc1cccc(C#CCOC(=O)c2cc(C(N)=O)cn2C)c1,test_scaffolds
CC(NS(=O)(=O)c1cnn(C)c1)C(=O)OCC1CCC1,test_scaffolds
O=C(Cc1ccc(F)cc1F)OCc1ccsc1,test_scaffolds
O=C(Cc1c(F)cccc1F)OCc1ccsc1,test_scaffolds
Cc1nc(COC(=O)CCSc2ccccn2)sc1C,test_scaffolds
CCN(CC)C(=O)CCC(=O)Oc1cccc2c1CCCC2=O,test_scaffolds
COC(C)CCOC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
COc1ccc(COC(=O)c2cnc(Cc3ccccc3)s2)cn1,test_scaffolds
O=C1CCC(COC(=O)CCC(=O)c2ccc(F)c(F)c2)N1,test_scaffolds
CCOC(=O)C(C)OC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
N#CC(C(=O)Cc1ccc(F)cc1F)c1ccc(F)cn1,test_scaffolds
N#CC(C(=O)Cc1c(F)cccc1F)c1ccc(F)cn1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)OCC#Cc1ccc(Cl)cc1,test_scaffolds
Cc1noc(C(OC(=O)c2cc(C(N)=O)cn2C)c2ccccc2)n1,test_scaffolds
C#CCC(C)OC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CCC(C#N)OC(=O)c1ccc(-c2cscn2)cc1,test_scaffolds
CC(C)n1c(-c2ccc3c(c2)CCN3)nc2cccnc21,test_scaffolds
CCOC(=O)c1nc(-c2cc(F)cc(F)c2)cs1,test_scaffolds
CC(CO)NC(=O)c1cc(Cl)c2ccccc2n1,test_scaffolds
CCOC(=O)c1sc(C(C)NC(=O)NCc2ccco2)nc1C,test_scaffolds
COC(=O)c1ccc(CN2CCc3ccccc3C2)cc1F,test_scaffolds
COC(=O)c1ccc(CN2CCN(C(C)=O)CC2)cc1F,test_scaffolds
CCOC(=O)N1CCN(Cc2cc(C(=O)OC)sc2C)CC1,test_scaffolds
CCOC(=O)N1CCN(Cc2ccc(C(=O)OC)c(F)c2)CC1,test_scaffolds
COC(=O)c1ccc(CN2CCN(C(=O)c3ccco3)CC2)cc1F,test_scaffolds
COC(=O)c1ccc(CN2Cc3ccccc3CC2C(N)=O)cc1F,test_scaffolds
COC(=O)c1ccc(CN2CCN(CC(=O)NC3CC3)CC2)cc1F,test_scaffolds
CC(C)(C)OC(=O)NCC(C)(C)c1nc(-c2cnccn2)no1,test_scaffolds
CCNC(=O)N1CCN(Cc2cc(C(=O)OC)sc2C)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2ccc(C(=O)OC)c(F)c2)CC1,test_scaffolds
Cc1ccc(O)c(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c1,test_scaffolds
COC(=O)c1ccc(CN2CCN(C(=O)C(C)(C)C)CC2)cc1F,test_scaffolds
COC(=O)c1cc(CN2CCN(C(=O)N(C)C)CC2)c(C)s1,test_scaffolds
COC(=O)c1ccc(CN2CCN(C(=O)N(C)C)CC2)cc1F,test_scaffolds
COCC(=O)N1CCN(Cc2cc(C(=O)OC)sc2C)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2ccc(C(=O)OC)c(F)c2)CC1,test_scaffolds
CCNc1ccc(S(=O)(=O)N2CCCC2)c(OC)c1,test_scaffolds
COC(=O)c1cc(CSc2nnnn2C(C)(C)C)c(C)s1,test_scaffolds
COC(=O)c1cc(CSc2nnnn2C(C)C)c(C)s1,test_scaffolds
COC(=O)c1ccc(CSc2nnnn2-c2ccccc2)cc1F,test_scaffolds
COC(=O)c1cc(CSc2nnnn2CC(C)C)c(C)s1,test_scaffolds
COC(=O)c1cc(CSc2nnnn2C)c(C)s1,test_scaffolds
NC(=O)C1CCCCC1NC(=O)Nc1ccccc1Cl,test_scaffolds
NC(=O)C1CCCCC1NC(=O)Nc1ccccc1F,test_scaffolds
Cc1cccc(NC(=O)NC2CCCCC2C(N)=O)c1,test_scaffolds
NC(=O)C1CCCCC1NC(=O)Nc1ccc(Cl)cc1Cl,test_scaffolds
O=C(Nc1ccccc1CCC(F)(F)F)NC1CC1,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1ccccc1CCC(F)(F)F,test_scaffolds
CCOC(=O)c1sc(C(C)NC(=O)Nc2cccnc2)nc1C,test_scaffolds
CCOC(=O)c1sc(C(C)NC(=O)NCc2ccccc2)nc1C,test_scaffolds
O=C(CCc1ccccc1)N1CCC(NC(=O)N2CCCC2)C1,test_scaffolds
COC(=O)c1cc(CN2CCN(CC(F)F)CC2)c(C)s1,test_scaffolds
COC(=O)c1ccc(CN2CCN(CC(F)F)CC2)cc1F,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2cc(C(=O)OC)sc2C)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2ccc(C(=O)OC)c(F)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(C(=O)OC)sc2C)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(C(=O)OC)c(F)c2)CC1,test_scaffolds
COC(=O)c1ccc(CN(C)CC(=O)Nc2cccc(C)n2)cc1F,test_scaffolds
COC(=O)c1ccc(CN(C)CC(=O)Nc2ccc(C)cn2)cc1F,test_scaffolds
COC(=O)c1ccc(CN(C)CC2CCCO2)cc1F,test_scaffolds
OCC1(CN2CCOC(c3ccc(F)c(Cl)c3)C2)COC1,test_scaffolds
OCC1(CN2CCOC(c3ccc(Cl)c(Cl)c3)C2)COC1,test_scaffolds
COC(=O)c1ccc(COc2ccc(-c3nnco3)cc2)cc1F,test_scaffolds
COC(=O)c1ccc(Cn2nnc3ccccc3c2=O)cc1F,test_scaffolds
COC(=O)c1cc(Cn2nnc(-c3ccccc3)n2)c(C)s1,test_scaffolds
COC(=O)c1cc(CSc2nc(C)c(C)o2)c(C)s1,test_scaffolds
COC(=O)c1ccc(CNC2(C(=O)OC)CCCCC2)cc1F,test_scaffolds
CC1(C)COC(c2ccccc2Cl)CN1CC1(CO)COC1,test_scaffolds
CCc1nc(COc2ccc(OCCO)cc2)no1,test_scaffolds
COC(=O)c1ccc(CNC2(C(=O)OC)CCC(C)CC2)cc1F,test_scaffolds
CS(=O)(=O)c1cccc(OCCOc2cccc(CO)c2)c1,test_scaffolds
O=C(COc1cccc(CO)c1)N(C1CCCC1)C1CC1,test_scaffolds
CS(=O)(=O)c1ccc(OCCOc2cccc(CO)c2)cc1,test_scaffolds
O=C(COc1cccc(CO)c1)NC(C1CC1)C1CC1,test_scaffolds
COC(=O)c1ccc(CN2CCN(C(C)C(N)=O)CC2)cc1F,test_scaffolds
CS(=O)(=O)c1cccc(OCCOc2ccccc2CO)c1,test_scaffolds
CS(=O)(=O)c1ccc(OCCOc2ccccc2CO)cc1,test_scaffolds
Cc1ccc(C2CN(CC3(CO)COC3)CCO2)c(C)c1,test_scaffolds
COC(=O)c1ccc(CN2CCOc3ccc(OC)cc32)cc1F,test_scaffolds
COC(=O)c1ccc(CN(C)CCc2cccs2)cc1F,test_scaffolds
OCC1(CN2CCOC(c3cccc(C(F)(F)F)c3)C2)COC1,test_scaffolds
COC(=O)c1ccc(CN2CCc3c(F)ccc(F)c3C2)cc1F,test_scaffolds
c1coc(-c2nc(CN3CCOC(C4CCCO4)C3)cs2)c1,test_scaffolds
O=c1[nH]c(CCN2CCOC(C3CCCO3)C2)nc2ccccc12,test_scaffolds
c1ccc2nc(CN3CCOC(C4CCCO4)C3)ccc2c1,test_scaffolds
COCCn1ccc(NCc2cnc(C)n2-c2ccccc2)n1,test_scaffolds
COc1ccc(Cn2ncc3c(=O)cc[nH]c32)cc1,test_scaffolds
CC(C)(C)OC(=O)Nc1ccc(-c2ccncc2)cc1N,test_scaffolds
CC(C)(C)OC(=O)Nc1cc(N)c2ncccc2c1,test_scaffolds
Nc1ccc(S(=O)(=O)c2ccc3[nH]cnc3c2)cc1,test_scaffolds
CCN(CC)C(=O)Sc1cccc2ocnc12,test_scaffolds
O=S(=O)(Nc1ccccc1)c1cccc2nc[nH]c12,test_scaffolds
O=S(=O)(c1cccc2scnc12)N1CCOCC1,test_scaffolds
O=C(Nc1ccccc1)c1cccc2ncsc12,test_scaffolds
O=C(Nc1ccc(F)cc1)c1cccc2ncsc12,test_scaffolds
COC(=O)c1ncn2c1CN(Cc1ccccc1)CC2,test_scaffolds
CCOC(=O)c1nc(N2CCOCC2)c2cnccn12,test_scaffolds
CC(C)(C)OC(=O)n1nc(-c2ccccc2)c2cc(N)ccc21,test_scaffolds
CC(C)(C)OC(=O)n1nc(CN2CCOCC2)c2ccc(N)cc21,test_scaffolds
COc1ccc(-c2n[nH]c3cccc(OC)c23)cc1,test_scaffolds
Cc1cccc(NC(=O)NCC(=O)NCc2nc(C)sc2C)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)NCc2nc(C)sc2C)ccc1C,test_scaffolds
Cc1nc(CNC(=O)CNC(=O)Cc2cccc(F)c2)c(C)s1,test_scaffolds
C=CCOc1ccc(C(=O)NCc2nc(C)sc2C)cc1,test_scaffolds
Cc1nc(CNC(=O)c2cnn(-c3ccccc3F)c2C)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cc(F)ccc2Br)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)C(C)NC(=O)Nc2ccccc2)c(C)s1,test_scaffolds
COCc1ccccc1C(=O)NCc1nc(C)sc1C,test_scaffolds
Cc1nc(CNC(=O)c2ccccc2OC(F)F)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(OCC(=O)N(C)C)c2)c(C)s1,test_scaffolds
Cc1cc(C)n2nc(CC(=O)NCc3nc(C)sc3C)nc2n1,test_scaffolds
Cc1nc(CNC(=O)c2cnn(-c3ccccc3Cl)c2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(C(=O)N(C)C)c2)c(C)s1,test_scaffolds
O=S(=O)(c1ccccc1)n1ncc2c(Br)cccc21,test_scaffolds
Cc1ccc(NC(=O)N(C)C)c(C(=O)NCc2nc(C)sc2C)c1,test_scaffolds
Cc1nc(CNC(=O)c2cc3c(C(C)C)nn(C)c3s2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(F)cc2OC(F)F)c(C)s1,test_scaffolds
Cc1ccc(CCC(=O)NCc2nc(C)sc2C)o1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(SCC#N)c2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cc(F)c(F)cc2F)c(C)s1,test_scaffolds
COCCC1(C(=O)NCc2nc(C)sc2C)CCCC1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(F)cc2C)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(Cl)c2F)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)C#Cc2ccccc2)c(C)s1,test_scaffolds
O=C(Nc1ccccc1)c1cc(Br)cc2cn[nH]c12,test_scaffolds
Cc1nc(CNC(=O)c2ccccc2C(=O)N2CCCC2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(F)cc2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccccc2Br)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(C#N)cc2)c(C)s1,test_scaffolds
CCOc1ccccc1C(=O)NCc1nc(C)sc1C,test_scaffolds
CS(=O)(=O)c1ccc(Oc2cc(O)cc3cn[nH]c23)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)NCc2nc(C)sc2C)c1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(C(C)C)cc2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(F)c(C)c2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cc(F)ccc2F)c(C)s1,test_scaffolds
COc1cc(C(=O)NCc2nc(C)sc2C)ccc1OC(F)F,test_scaffolds
Cc1nc(CNC(=O)c2cccc(S(C)(=O)=O)c2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(Cl)cc2F)c(C)s1,test_scaffolds
CC(=O)c1ccc(C(=O)NCc2nc(C)sc2C)cc1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(OCC(C)C)c2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(F)cc2Br)c(C)s1,test_scaffolds
CC(=O)c1ccccc1C(=O)NCc1nc(C)sc1C,test_scaffolds
Cc1nc(CNC(=O)c2ccccc2OCC(N)=O)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cc3c(s2)CCCC3)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)C2(C#N)CCCC2)c(C)s1,test_scaffolds
CCS(=O)(=O)c1ccccc1C(=O)NCc1nc(C)sc1C,test_scaffolds
Cc1nc(CNC(=O)CC(C)NC(=O)c2ccccc2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cnn(-c3ccccc3)c2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2[nH]nc3c2CCCC3)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2nc(C(C)C)ncc2Cl)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2coc(-c3ccccc3)n2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(C(=O)N(C)C)cc2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)Cc2nc(-c3ccsc3)oc2C)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(Oc3ccncc3)c2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cnc(-c3cnn(C)c3)s2)c(C)s1,test_scaffolds
Cc1ccc(N(C)C(C)C)c(C(=O)NCc2nc(C)sc2C)c1,test_scaffolds
Cc1ccc(N2CCCC2=O)c(C(=O)NCc2nc(C)sc2C)c1,test_scaffolds
CNC(=O)c1cccc(C(=O)NCc2nc(C)sc2C)c1,test_scaffolds
O=S(=O)(c1ccccc1)n1ncc2ccc(Br)cc21,test_scaffolds
Cc1nc(CNC(=O)C2(CC(C)C)CCCC2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)C(CC(C)C)N2CCCCC2=O)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3C)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)CCc2nc(C3CCCC3)no2)c(C)s1,test_scaffolds
CCc1ccccc1C(=O)NCc1nc(C)sc1C,test_scaffolds
Brc1ccc2c(-c3ccncc3)n[nH]c2c1,test_scaffolds
COc1cc(Cl)ccc1C(=O)NCc1nc(C)sc1C,test_scaffolds
Cc1nc(CNC(=O)c2ccc(Br)cc2)c(C)s1,test_scaffolds
Cc1ccc(C(=O)NCc2nc(C)sc2C)cc1,test_scaffolds
Cc1nc(CNC(=O)c2c(Cl)cccc2Cl)c(C)s1,test_scaffolds
COc1cc(C(=O)NCc2nc(C)sc2C)ccc1OC(C)C,test_scaffolds
CC(C)(C)OC(=O)n1nc(-c2ccccc2)c2ccc(N)cc21,test_scaffolds
CCCc1ccc(C(=O)NCc2nc(C)sc2C)cc1,test_scaffolds
Cc1nc(CNC(=O)c2cc(Cl)ccc2F)c(C)s1,test_scaffolds
COc1c(Cl)cc(C(=O)NCc2nc(C)sc2C)cc1Cl,test_scaffolds
Cc1nc(CNC(=O)c2ccc(Br)cc2C)c(C)s1,test_scaffolds
COc1cc(C(=O)NCc2nc(C)sc2C)cc(Cl)c1OC,test_scaffolds
Cc1nc(CNC(=O)c2ccccc2SC(C)C)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(NC(=O)C(C)(C)C)c2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(Br)cc2F)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(OCC(N)=O)c2)c(C)s1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)NCc2nc(C)sc2C)c1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(S(C)=O)cc2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(OC(F)F)cc2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(C(F)(F)F)c2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(OC(F)F)c2)c(C)s1,test_scaffolds
CCOc1cccc(C(=O)NCc2nc(C)sc2C)c1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(OCC(N)=O)cc2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)CN2CCCCC2=O)c(C)s1,test_scaffolds
CCc1c(C(=O)NCc2nc(C)sc2C)cnn1-c1ccccc1,test_scaffolds
O=C(Nc1ccc(OCCO)cc1)C1CCC(F)(F)CC1,test_scaffolds
Cc1nc(CNC(=O)c2cnn(C)c2-n2c(C)ccc2C)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cnn(-c3ccccc3F)c2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccccc2OC(C)C)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)CCC2CCOCC2)c(C)s1,test_scaffolds
CCC(C)Oc1ccc(C(=O)NCc2nc(C)sc2C)cc1,test_scaffolds
CCCNC(=O)c1cccc(C(=O)NCc2nc(C)sc2C)c1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(-n3cncn3)c2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)C2C3CCCCC32)c(C)s1,test_scaffolds
COc1cc(C)c(C(=O)NCc2nc(C)sc2C)cc1OC,test_scaffolds
COCc1cc(C(=O)NCc2nc(C)sc2C)ccc1F,test_scaffolds
Cc1nc(CNC(=O)Cn2cc(C3CC3)nn2)c(C)s1,test_scaffolds
CCC1(C(=O)NCc2nc(C)sc2C)CCCC1,test_scaffolds
Cc1nc(CNC(=O)c2cc(C)c(F)cc2Cl)c(C)s1,test_scaffolds
Cc1ccc(Br)c(C(=O)NCc2nc(C)sc2C)c1,test_scaffolds
CCOCCC1(C(=O)NCc2nc(C)sc2C)CCCC1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(C#N)cc2C)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(NC(N)=O)c2)c(C)s1,test_scaffolds
COc1ccc(C(=O)NCc2nc(C)sc2C)c(OC)c1OC,test_scaffolds
COCCOc1cccc(C(=O)NCc2nc(C)sc2C)c1,test_scaffolds
Cc1nc(CNC(=O)c2c(F)cccc2F)c(C)s1,test_scaffolds
COc1ccc(C(=O)NCc2nc(C)sc2C)cc1,test_scaffolds
Cc1cccc(C(=O)NCc2nc(C)sc2C)c1,test_scaffolds
Cc1nc(CNC(=O)Cc2ccc3c(c2)CCCC3)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(Br)c2C)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(Cl)cc2Cl)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccccc2F)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(Cl)c(Cl)c2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(S(C)(=O)=O)cc2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(-n3cnnn3)c2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)C2CCN(c3ncccn3)CC2)c(C)s1,test_scaffolds
COc1ccc(C(=O)NCc2nc(C)sc2C)c(C)c1,test_scaffolds
Cc1nc(CNC(=O)c2cc(Cl)cc(Cl)c2)c(C)s1,test_scaffolds
COc1cc(C(=O)NCc2nc(C)sc2C)ccc1C,test_scaffolds
Cc1nc(CNC(=O)c2ccc(CN3CCCC3=O)cc2)c(C)s1,test_scaffolds
CCN(C(=O)c1cnn(CC(C)C)c1C(F)F)C1CCCC1,test_scaffolds
CCS(=O)c1ccccc1C(=O)NCc1nc(C)sc1C,test_scaffolds
Cc1nc(CNC(=O)c2ccccc2C#N)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2csc(Cc3ccccc3)n2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cnn(-c3cccc(Cl)c3)c2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cnc(-c3ccccc3F)s2)c(C)s1,test_scaffolds
CCNC(=O)NC1(C(=O)NCc2nc(C)sc2C)CCCC1,test_scaffolds
Cc1nc(CNC(=O)C(OC2CCCC2)c2ccccc2)c(C)s1,test_scaffolds
COc1cc(OC)c(C(=O)NCc2nc(C)sc2C)cc1OC,test_scaffolds
CCN(C)C(=O)c1cccc(C(=O)NCc2nc(C)sc2C)c1,test_scaffolds
Cc1ncc(Cl)c(C(=O)NCc2nc(C)sc2C)n1,test_scaffolds
Cc1cc(C(=O)NCc2nc(C)sc2C)ncn1,test_scaffolds
Cc1nc(CNC(=O)c2c(F)cc(OC(F)F)cc2F)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)C2CCc3cn[nH]c3C2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)C(C)(C)NC(=O)Nc2ccccc2)c(C)s1,test_scaffolds
COc1ccc(F)c(C(=O)NCc2nc(C)sc2C)c1F,test_scaffolds
Cc1nc(CNC(=O)c2ccc(F)c(F)c2F)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(OC(C)(C)C)cc2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(Cl)c(C)c2)c(C)s1,test_scaffolds
CCCN(C)c1ccc(C(=O)NCc2nc(C)sc2C)cc1,test_scaffolds
COc1cccc(Cl)c1C(=O)NCc1nc(C)sc1C,test_scaffolds
Cc1nc(CNC(=O)c2ccc(CCC(F)(F)F)cc2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(N(C)C)cc2F)c(C)s1,test_scaffolds
COc1ccc2cccc(CC(=O)NCc3nc(C)sc3C)c2c1,test_scaffolds
Cc1nc(CNC(=O)c2cnn(-c3ccc(F)cc3F)c2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)c(C)s1,test_scaffolds
Cc1ccc(NC(=O)CCc2ccncc2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)C2CCNC(=O)C2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)C(C)COc2ccccc2)cc1S(C)(=O)=O,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)C1,test_scaffolds
Cc1ccc(NC(=O)C2C3CCCC32)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)C2CC2c2sccc2C)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(S(=O)(=O)n2ncc3ccc(N)cc32)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)n2nc(C)c3ccc(N)cc32)cc1,test_scaffolds
Cc1ccc(C2CC2C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)s1,test_scaffolds
Cc1ccc(NC(=O)C2CCC(C)(C)CC2)cc1S(C)(=O)=O,test_scaffolds
CCC(=O)N1CCC(C(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)C1,test_scaffolds
Cc1ccc(NC(=O)c2cccc3ncccc23)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)C2CCCCC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)Cn2ccc3ccccc32)cc1S(C)(=O)=O,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)c1,test_scaffolds
Nc1ncc(Br)c(-c2cnc3ccccn23)n1,test_scaffolds
Cc1ccc(NC(=O)C2Oc3ccccc3C2C)cc1S(C)(=O)=O,test_scaffolds
CCN(CC)C(=O)n1cnc(S(=O)(=O)c2cnc3ccccn23)n1,test_scaffolds
Cc1ccc(NC(=O)CCc2nc[nH]n2)cc1S(C)(=O)=O,test_scaffolds
c1cc(-c2n[nH]cc2-c2ccc3nccn3c2)ccn1,test_scaffolds
O=C(c1ccc(Cl)cc1)c1cccn2ccnc12,test_scaffolds
Cc1ccc(NC(=O)C2CCCC(C)C2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)C2CCC(C(N)=O)CC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)C2CCC(F)(F)CC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)c2cccc3cn[nH]c23)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)C2(C#N)CCCCC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)c2cnns2)cc1S(C)(=O)=O,test_scaffolds
Brc1ccc2ncc(CN3CCOCC3)n2c1,test_scaffolds
Cc1ccc(NC(=O)CCOc2ccccc2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)c2noc3c2CCCC3)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)CCn2cncn2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)C2CCC(C)CC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)c2c(C)nn3cccnc23)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)c2coc3ccccc23)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)CCCc2ccccc2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)Cn2c(C)csc2=O)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)CCCNC(=O)C2CC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)CCc2c(C)noc2C)cc1S(C)(=O)=O,test_scaffolds
OCCNc1cc2[nH]cnc2c(NCc2ccccc2)n1,test_scaffolds
Cc1ccc(NC(=O)C2Cc3cc(F)ccc3O2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)C2Cc3cccc(F)c3O2)cc1S(C)(=O)=O,test_scaffolds
CC(C)(C)OC(=O)n1ccc2cc(N3CCCCC3=O)ccc21,test_scaffolds
CCc1nn(C)cc1CNC(=O)NCc1ccc2ccccc2c1,test_scaffolds
CC(C)(C)OC(=O)N1CCc2cc(-n3ccccc3=O)ccc21,test_scaffolds
COc1ccc(-c2cccc3c2NCC3)cc1OC,test_scaffolds
Cc1cc(-c2cccc3c2CNC3=O)cc(C)c1N,test_scaffolds
CCc1cc(-c2cccc3c2CNC3=O)ccc1N,test_scaffolds
Nc1ccc(-c2cccc3c2CNC3=O)cc1Cl,test_scaffolds
Nc1ccc(-c2cccc3c2CNC3=O)c(Cl)c1,test_scaffolds
Nc1ccc(-c2cccc3c2CNC3=O)cc1C(F)(F)F,test_scaffolds
CC(C)c1n[nH]c2c(Nc3ccccc3)ncnc12,test_scaffolds
CCc1n[nH]c2c(NCc3ccccc3)ncnc12,test_scaffolds
Cc1nc(NCc2ccccc2)c2[nH]nc(C(C)C)c2n1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)c2cnc(C)cn2)cc1,test_scaffolds
COc1cnc(-n2cnc(C(C)O)n2)c2[nH]ccc12,test_scaffolds
COc1cnc(-n2cnc(C(C)=O)n2)c2[nH]ccc12,test_scaffolds
COC(=O)c1ncn(-c2ncc(OC)c3cc[nH]c23)n1,test_scaffolds
COc1cnc(-n2cnc(NC(=O)C(C)(C)C)n2)c2[nH]ccc12,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)c2ccc3nncn3c2)cc1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)C2CCC(C)O2)cc1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Cn2ccccc2=O)cc1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)c2cc3cc(F)ccc3o2)cc1,test_scaffolds
Cc1c(CNC(=O)Nc2ccc(COC3CCCC3)cc2)cnn1C,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)c2cnccn2)cc1,test_scaffolds
Cn1cccc(NC(=O)NCC2CCC(C)(C)CC2)c1=O,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)C2CCOC2)cc1,test_scaffolds
Cc1c(CNC(=O)Nc2ccc(F)cc2OCC2CC2)cnn1C,test_scaffolds
CCOC(=O)c1nc(C(F)(F)F)cc2cc[nH]c12,test_scaffolds
Nc1nn(Cc2ccccc2)c2cc(Br)cnc12,test_scaffolds
Cc1c(CNC(=O)Nc2ccccc2OCC2CC2)cnn1C,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)c2ccc3c(c2)CCO3)cc1,test_scaffolds
CC(O)(CNC(=O)Nc1cc(F)c(F)c(F)c1)c1ccc(F)cc1,test_scaffolds
O=C1C(=O)N(C(c2ccccc2)c2ccccc2)c2ncccc21,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)C2OCCC2C)cc1,test_scaffolds
CC(C)(C)OC(=O)NC1CCN(c2ccnc3c2CC(=O)N3)CC1,test_scaffolds
COc1cccc(C(=O)Nc2cc(-c3ncco3)ccc2C)c1O,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1cccc(N(C)C)c1,test_scaffolds
Cc1c(CNC(=O)Nc2cc(-c3ccccc3)on2)cnn1C,test_scaffolds
Cc1nc(CNC(=O)Nc2cc(-c3ccccc3)on2)c(C)s1,test_scaffolds
CCOc1n[nH]c2nc(-c3ccccc3)nc(C)c12,test_scaffolds
O=c1[nH]c2ccccc2n1C1CCN(c2ncnc3[nH]ccc23)CC1,test_scaffolds
Cc1c(CNC(=O)Nc2ccc3nn(C(C)C)cc3c2)cnn1C,test_scaffolds
CCc1cnc(NC(=O)NCc2cnn(C)c2C)s1,test_scaffolds
COCc1csc(NC(=O)NCc2cnn(C)c2C)n1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1,test_scaffolds
Cc1c(CNC(=O)Nc2cccc(Oc3ccccn3)c2)cnn1C,test_scaffolds
CC(O)(CNC(=O)Nc1ccc(C(N)=O)cc1F)c1ccc(F)cc1,test_scaffolds
CCOCc1ccc(NC(=O)NCC(C)(O)c2ccc(F)cc2)cc1,test_scaffolds
COc1cc(CNS(=O)(=O)c2n[nH]c3ncccc23)cc(OC)c1,test_scaffolds
COC(=O)C1CCN(C(=O)C2CC2)c2ccccc21,test_scaffolds
CCOc1cccc(C(=O)N2CCC(C(=O)OC)c3ccccc32)c1,test_scaffolds
COC(=O)C1CCN(C(=O)c2cc(C)ccc2F)c2ccccc21,test_scaffolds
CCOc1ccccc1C(=O)N1CCC(C(=O)OC)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(OC)cc2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(Cl)c(C)c2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(C)cc2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cc(Cl)ccc2F)c2ccccc21,test_scaffolds
COc1ncc(C)cc1NC(=O)NCc1nc(C)sc1C,test_scaffolds
COc1ncc(C)cc1NC(=O)Nc1cc(-c2ncco2)ccc1C,test_scaffolds
CCc1ccccc1C(=O)N1CCC(C(=O)OC)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cccc(C)c2Cl)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(C#N)cc2)c2ccccc21,test_scaffolds
CCC(=O)N1CCC(C(=O)N2CCC(C(=O)OC)c3ccccc32)C1,test_scaffolds
COC(=O)C1CCN(C(=O)c2cccc(N(C)C)c2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cccc(C)c2C)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)C2(C)CC2(Cl)Cl)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(OC)cc2C)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cc(F)ccc2F)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cc(C)c(F)cc2F)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccccc2OC)c2ccccc21,test_scaffolds
CCOc1ccc(C(=O)N2CCC(C(=O)OC)c3ccccc32)cc1,test_scaffolds
COC(=O)C1CCN(C(=O)Cn2ccc3ccccc32)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cccc(F)c2F)c2ccccc21,test_scaffolds
CCC(OC1CCCC1)C(=O)N1CCC(C(=O)OC)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(F)c(F)c2F)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cccc(C#N)c2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(OC)cc2F)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cccc(OC)c2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cccc(F)c2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2c(F)cccc2F)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(OC)c(F)c2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)Cc2c[nH]c3ncccc23)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cccc(C)c2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)C2CCN(C(C)=O)CC2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)C2CC2(Cl)Cl)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(C)c(OC)c2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(C)cc2C)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cc(F)cc(F)c2)c2ccccc21,test_scaffolds
COCc1cccc(C(=O)N2CCC(C(=O)OC)c3ccccc32)c1,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(C)c(Cl)c2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(F)cc2C)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(C#N)cc2C)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cccc(Cl)c2F)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccccc2C)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cc(F)ccc2C)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)CC2=CCCCC2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccccc2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(C)c(C)c2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cc(C)cc(C)c2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(F)c(F)c2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cc(F)c(C)cc2F)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccccc2Cl)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccccc2F)c2ccccc21,test_scaffolds
CCc1ccc(C(=O)N2CCC(C(=O)OC)c3ccccc32)cc1,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cccc(Cl)c2)c2ccccc21,test_scaffolds
CCC(C)c1cc(C(=O)N2CCC(C(=O)OC)c3ccccc32)on1,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(F)cc2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(C)c(F)c2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cc(C)no2)c2ccccc21,test_scaffolds
COc1ccc(CC(C)CNC(=O)Nc2cn(C)c(=O)cc2C)cc1,test_scaffolds
COC(=O)C1CCN(C(=O)C2CCN(C(C)=O)C2)c2ccccc21,test_scaffolds
COCc1ccc(C(=O)N2CCC(C(=O)OC)c3ccccc32)cc1,test_scaffolds
C#CCOc1ccc(C(=O)N2CCC(C(=O)OC)c3ccccc32)cc1,test_scaffolds
COC(=O)C1CCN(C(=O)c2cc(C)ccc2C)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(SC)cc2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2F)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cc(F)ccc2OC)c2ccccc21,test_scaffolds
C#CCN1CCC(C(=O)N2CCC(C(=O)OC)c3ccccc32)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc3ncccc3c2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cc(F)c(F)cc2F)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)C2CC2C)c2ccccc21,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2ccc(F)cc2C#N)cc1,test_scaffolds
COC(=O)C1CCN(C(=O)C2CC2(C)C)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(F)cc2Cl)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(F)c(C)c2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(Cl)cc2C)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(F)cc2F)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2cc(F)c(F)c(F)c2)c2ccccc21,test_scaffolds
COC(=O)C1CCN(C(=O)c2ccc(F)c(Cl)c2)c2ccccc21,test_scaffolds
CC(O)(CNC(=O)C1COc2ccccc2O1)c1ccc(F)cc1,test_scaffolds
CCC(=O)c1sc(C2CCN(C(=O)OC(C)(C)C)CC2)nc1C,test_scaffolds
CCN(CC)c1nc2cnc(C(=O)OC)cc2s1,test_scaffolds
COC(=O)c1cc2sc(NC(C)C)nc2cn1,test_scaffolds
Cc1ccn(C)c(=O)c1NC(=O)NCC1CCC(C)(C)CC1,test_scaffolds
Cc1cc(=O)[nH]c2nc(N3CCOCC3)sc12,test_scaffolds
Nc1ccc2sc(C(=O)Nc3ccccc3)nc2n1,test_scaffolds
Cc1cc(OC(=O)c2ccccc2)nc2[nH]c(=O)sc12,test_scaffolds
CCOc1ccc(NC(=O)NCc2nc(C)sc2C)cn1,test_scaffolds
CCOc1ccc(NC(=O)Nc2cc(-c3ncco3)ccc2C)cn1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2cc(OC)ccc2F)cc1,test_scaffolds
Cc1c(C(=O)NCC2(C3CC3)CCC2)cnn1-c1ccncc1,test_scaffolds
Cc1ccc2ncc(C(=O)NC3CCCC3C(N)=O)n2c1,test_scaffolds
O=C(CCCc1cc(F)ccc1F)NCCc1nc[nH]n1,test_scaffolds
Cc1c(C(=O)NC2CCC(OC(C)C)CC2)cnn1-c1ccncc1,test_scaffolds
Cc1c(C(=O)N2CCC(C)CC(C)C2)cnn1-c1ccncc1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)Nc1cnc(N(C)C)nc1,test_scaffolds
CCOC(=O)Cc1nnc(NC(=O)c2c(C)cc(C)cc2C)s1,test_scaffolds
Cc1ccc2ncc(C(=O)NC3(C)CCOCC3)n2c1,test_scaffolds
Cc1c(C(=O)NCC(C)(C)C2CCCC2)cnn1-c1ccncc1,test_scaffolds
Cc1cc(C)c(C(=O)N2CCC(Cn3ccnn3)CC2)c(C)c1,test_scaffolds
COc1cccnc1N(C)C(=O)CCCc1cc(F)ccc1F,test_scaffolds
COc1cc(NC(=O)c2cccc(OC)c2F)ncn1,test_scaffolds
COc1cc(NC(=O)c2c(C)cc(C)cc2C)ncn1,test_scaffolds
CCC(CC)C(NC(=O)c1ccnnc1)c1ccccc1,test_scaffolds
CCc1nn(C)c(CC)c1CNC(=O)c1cnc2ccc(C)cn12,test_scaffolds
CCc1noc(C)c1NC(=O)c1c(C)cc(C)cc1C,test_scaffolds
CCc1noc(C)c1NC(=O)c1cccc(OC)c1F,test_scaffolds
CCc1noc(C)c1NC(=O)c1cnc2ccc(C)cn12,test_scaffolds
O=C(NCc1nccn1Cc1ccccc1)c1c[nH]c2cccc(F)c12,test_scaffolds
CC(NC(=O)c1ccc(OCC(F)F)nc1)C1CCC1,test_scaffolds
Cc1c(C(=O)N2C(C)CN(C)CC2C)cnn1-c1ccncc1,test_scaffolds
CCc1cnc(CNC(=O)c2ccc(OCC(F)F)nc2)s1,test_scaffolds
Cc1cc(NC(=O)c2cnn(-c3ccncc3)c2C)c[nH]c1=O,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3c[nH]c(=O)c(C)c3)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)NCc3cnn(C)c3C)n2c1,test_scaffolds
Cc1cc(C)c(C(=O)NCc2nc(C)sc2C)c(C)c1,test_scaffolds
Cc1ccc2ncc(C(=O)NCc3nc(C)sc3C)n2c1,test_scaffolds
COC(=O)C1CCN(C(=O)c2cccc(OC)c2F)c2ccccc21,test_scaffolds
O=C(NC1CCCN(Cc2ccccc2)C1=O)NC1CCCCC1O,test_scaffolds
CCc1onc(C)c1NC(=O)c1c(C)cc(C)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(OC)c1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnc2ccc(C)cn12,test_scaffolds
Cc1cc(C)c(C(=O)N2CCC(C(N)=O)c3ccccc32)c(C)c1,test_scaffolds
COc1cccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1F,test_scaffolds
CC(=O)c1ccc(NC(=O)CCCc2cc(F)ccc2F)nc1,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3ccc(Oc4cccnc4)nc3)n2c1,test_scaffolds
Cc1cc(C)c(C(=O)NCCC(O)c2ccccc2)c(C)c1,test_scaffolds
CN(CCc1cccs1)C(=O)c1c[nH]c2cccc(F)c12,test_scaffolds
O=C(NCCn1cccc1)c1c[nH]c2cccc(F)c12,test_scaffolds
O=C(c1c[nH]c2cccc(F)c12)N1CCC2(CCCC2)C1,test_scaffolds
NC(=O)c1ccccc1Oc1ccc(NC(=O)c2ccnnc2)cc1,test_scaffolds
CC(NC(=O)c1c[nH]c2cccc(F)c12)c1nc(C2CCCC2)no1,test_scaffolds
CN(CC1CCCO1)C(=O)NC1CCCN(Cc2ccccc2)C1=O,test_scaffolds
CC1(NC(=O)NC2CCCN(Cc3ccccc3)C2=O)CCCCC1,test_scaffolds
Cn1nc2n(c1=O)CCN(C(=O)Nc1cccc3c1CCCC3)C2,test_scaffolds
Cn1nc2n(c1=O)CCN(C(=O)Nc1ccccc1-c1ccccc1)C2,test_scaffolds
COc1cccc(C(=O)NCC(C)(O)c2cccs2)c1F,test_scaffolds
CCc1nnc(NC(=O)N2CCn3c(nn(C)c3=O)C2)s1,test_scaffolds
COc1cccc(C(=O)NCC(C)(O)c2cnn(C)c2)c1F,test_scaffolds
Cc1cc(C)c(C(=O)NCC(C)(O)CN2CCOCC2)c(C)c1,test_scaffolds
COc1cccc(C(=O)NCC(C)(O)CN2CCOCC2)c1F,test_scaffolds
Cc1ccc2ncc(C(=O)NCC(C)(O)CN3CCOCC3)n2c1,test_scaffolds
Cc1c(C(=O)Nc2ccccc2-c2ncc[nH]2)cnn1-c1ccncc1,test_scaffolds
CC(C)Cc1nnc(NC(=O)N2CCn3c(nn(C)c3=O)C2)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(OCC(F)F)nc2)sc1C,test_scaffolds
CCN(CC)c1ccc(C(=O)N(C)c2c(C)noc2C)c(O)c1,test_scaffolds
CC(C)C(OC(=O)CC1COC(=O)C1)c1cccc(C(F)(F)F)c1,test_scaffolds
CN(Cc1nnc(C2CC2)n1C)C(=O)C1COc2ccc(F)cc2C1,test_scaffolds
COc1cccc(OC)c1C(=O)Nc1cccc(Cn2cnnc2)c1,test_scaffolds
CCCCc1nnc(NC(=O)N2CCn3c(nn(C)c3=O)C2)s1,test_scaffolds
CC1(C)CN(C(=O)NCC2(c3ccc(F)cc3F)CC2)CCO1,test_scaffolds
COc1ncc(C)cc1NC(=O)c1c[nH]c2cccc(F)c12,test_scaffolds
CC(C)(C)N1CC(NC(=O)c2c[nH]c3cccc(F)c23)CC1=O,test_scaffolds
Cc1cc(=O)n(C)cc1NC(=O)c1c[nH]c2cccc(F)c12,test_scaffolds
N#CC1CN(C(=O)NCC2(c3ccc(F)cc3F)CC2)CCO1,test_scaffolds
CCC(NC(=O)c1c[nH]c2cccc(F)c12)c1noc(C)n1,test_scaffolds
COc1ccc(C)nc1NC(=O)CCCc1cc(F)ccc1F,test_scaffolds
CC1OCCN(C(=O)NCC2(c3ccc(F)cc3F)CC2)C1C,test_scaffolds
CC1CN(C(=O)NCC2(c3ccc(F)cc3F)CC2)CC(C)O1,test_scaffolds
Cc1c(Br)cccc1COC(=O)Cc1ccon1,test_scaffolds
CC1(C)CN(C(=O)c2c[nH]c3cccc(F)c23)C1(C)C,test_scaffolds
Cc1cc(CN(C)C(=O)NCC2(c3ccc(F)cc3F)CC2)no1,test_scaffolds
NC(=O)C1CN(C(=O)NCC2(c3ccc(F)cc3F)CC2)CCO1,test_scaffolds
O=C(NCC1CCCC(O)C1)NCC1(c2ccc(F)cc2F)CC1,test_scaffolds
CC1COCCN1C(=O)NCC1(c2ccc(F)cc2F)CC1,test_scaffolds
Cn1cc(NC(=O)NCC2(c3ccc(F)cc3F)CC2)cn1,test_scaffolds
O=C(CC(O)c1ccc(Cl)cc1)NCCc1ccc2c(c1)CCO2,test_scaffolds
Cc1cc(C)c(C(=O)NCc2n[nH]c(=O)[nH]2)c(C)c1,test_scaffolds
O=C(NCc1n[nH]c(=O)[nH]1)c1c(Cl)ccc(Cl)c1Cl,test_scaffolds
COc1cccc(C(=O)NCc2n[nH]c(=O)[nH]2)c1F,test_scaffolds
Cc1c(Br)cccc1COC(=O)c1cccnc1,test_scaffolds
Cc1ccc2ncc(C(=O)NCc3n[nH]c(=O)[nH]3)n2c1,test_scaffolds
O=C(NCC1(c2ccc(F)cc2F)CC1)Nn1cnc2ccccc21,test_scaffolds
O=C(Nc1ccccc1-c1cc(F)c(F)c(F)c1)c1ccnnc1,test_scaffolds
O=C(NCC1(O)CCCCC1)NCC1(c2ccc(F)cc2F)CC1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)Nc1ccsc1,test_scaffolds
CC1(C)CCC(CNC(=O)Nc2cccnn2)CC1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)Nc1cccnn1,test_scaffolds
CC(O)(CNC(=O)C1(c2ccc(F)cc2)CC1)c1ccc(F)cc1,test_scaffolds
Cc1nn(C)c2ncc(C(=O)NCC(C)(O)c3ccc(F)cc3)cc12,test_scaffolds
CC(OCC1CCCO1)C(=O)NCC(C)(O)c1ccc(F)cc1,test_scaffolds
Cc1noc(C)c1CC(C)C(=O)NCC(C)(O)c1ccc(F)cc1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2cc(OC)ccc2C)cc1,test_scaffolds
Cn1c(C(=O)NCC(C)(O)c2ccc(F)cc2)cccc1=O,test_scaffolds
Cc1c(CNC(=O)Nc2ccccc2OC2CCOC2)cnn1C,test_scaffolds
COc1ccc(NC(=O)NCc2nc(C)sc2C)c(C)n1,test_scaffolds
COc1ccc(NC(=O)Nc2cc(-c3ncco3)ccc2C)c(C)n1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2cc(F)cc(OC)c2)cc1,test_scaffolds
Cc1nc(CNC(=O)Nc2ccc3c(c2)C(=O)N(C)CC3)c(C)s1,test_scaffolds
CC(O)(CNC(=O)c1cccc(-n2ccnn2)c1)c1ccc(F)cc1,test_scaffolds
CC(O)(CNC(=O)c1ccccc1-n1cnnn1)c1ccc(F)cc1,test_scaffolds
Cc1cn(CC(=O)NCC(C)(O)c2ccc(F)cc2)c2ccccc12,test_scaffolds
CC(O)(CNC(=O)c1cc2cc(F)ccc2o1)c1ccc(F)cc1,test_scaffolds
Cc1c(CNC(=O)Nc2cc(C3CCC3)nn2C)cnn1C,test_scaffolds
Cn1nc(C2CCC2)cc1NC(=O)N1CCCC1CN1CCOCC1,test_scaffolds
Cc1nc(CNC(=O)Nc2cc(C3CCC3)nn2C)c(C)s1,test_scaffolds
Cc1nc(C)n(-c2ccccc2NC(=O)NC2C=CCCC2)n1,test_scaffolds
Cc1nc(C)n(-c2ccccc2NC(=O)N(C)CC2CC2)n1,test_scaffolds
Cc1nc(C)n(-c2ccccc2NC(=O)N2CCC3(CCCC3)C2)n1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)NCC(C)(O)c3ccc(F)cc3)cc12,test_scaffolds
CC(O)(CNC(=O)COCC1CCCO1)c1ccc(F)cc1,test_scaffolds
Cc1nc(CCCC(=O)Nc2ccccc2C(=O)C(C)C)cs1,test_scaffolds
CC(C)C(=O)c1ccccc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
Cc1noc(C)c1CC(C)C(=O)Nc1ccccc1C(=O)C(C)C,test_scaffolds
CCC(=O)N1CCC(C(=O)Nc2ccccc2C(=O)C(C)C)C1,test_scaffolds
CC(C)C(=O)c1ccccc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
CC(C)C(=O)c1ccccc1NC(=O)CN1CCCS1(=O)=O,test_scaffolds
Cc1nc(C)n(-c2ccccc2NC(=O)N(C)Cc2ncnn2C)n1,test_scaffolds
CC(C)C(=O)c1ccccc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
Cc1nc(C)n(-c2ccccc2NC(=O)NCc2nncn2C)n1,test_scaffolds
COCC(NC(=O)Nc1ccccc1-n1nc(C)nc1C)C1CC1,test_scaffolds
CCCN(CC1CC1)C(=O)Nc1ccccc1-n1nc(C)nc1C,test_scaffolds
CC(C)C(=O)c1ccccc1NC(=O)c1cnns1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2C(=O)C(C)C)c1C,test_scaffolds
Cc1nc(C)n(-c2ccccc2NC(=O)NCC2(CO)CC2)n1,test_scaffolds
CC(C)C(=O)c1ccccc1NC(=O)c1cccc(-n2cncn2)c1,test_scaffolds
Cc1cc(-n2cncn2)ccc1C(=O)Nc1ccccc1C(=O)C(C)C,test_scaffolds
CC(C)C(=O)c1ccccc1NC(=O)C1CCNC(=O)C1,test_scaffolds
CC(C)C(=O)c1ccccc1NC(=O)c1noc2c1CCCC2,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2C(=O)C(C)C)ccc1-n1cncn1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccccc1C(=O)C(C)C,test_scaffolds
CC(C)C(=O)c1ccccc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccccc1C(=O)C(C)C,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2ccccc2C(=O)C(C)C)C1,test_scaffolds
CC(C)C(=O)c1ccccc1NC(=O)c1cccc(-n2ccnc2)c1,test_scaffolds
Cc1noc(C)c1C(C)CC(=O)Nc1ccccc1C(=O)C(C)C,test_scaffolds
CC(C)C(=O)c1ccccc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
C#CCC(NC(=O)c1ccc(SCc2cccnc2)cc1)C(N)=O,test_scaffolds
C#CCN(CC1CC1)c1cc(C(F)(F)F)nc(-c2ccncc2)n1,test_scaffolds
C#CCN(CC1CC1)c1ccc2nnc(C(F)(F)F)n2n1,test_scaffolds
C#CCN1CCC(C(=O)N2CC3CCCCC3C2)CC1,test_scaffolds
C#CCN1CCC(C(=O)N2CCC3(CCCCC3)C2)CC1,test_scaffolds
C#CCOCCC(=O)C(C#N)c1ccc2ccccc2n1,test_scaffolds
Cc1cc(NC(=O)NC2CCOC2c2ccc(Cl)cc2)no1,test_scaffolds
CC1CCOCCN1C(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
Cc1nc2cc(Br)cc(CC#N)c2o1,test_scaffolds
CC(=O)c1c(F)cccc1N1CCN(CCNC(=O)C2CCC2)CC1,test_scaffolds
CC(=O)c1c(F)cccc1NC1CCN(C(=O)c2cnccn2)CC1,test_scaffolds
CCOc1ccc(Cl)cc1CCNC(=O)Cc1cc(C)[nH]n1,test_scaffolds
CCOc1ccc(CN2CCOC3(CCCC3)C2)nc1,test_scaffolds
CCOc1ccc(Cn2cnc3c(cnn3C(C)(C)C)c2=O)nc1,test_scaffolds
CCOc1cccc(CN2CCN(C(=O)c3ccncc3)CC2)c1,test_scaffolds
CCOc1ccccc1C(=O)NCC1(C)OCCO1,test_scaffolds
Cc1nc(C)n(-c2ccccc2NC(=O)NCCC2=CCCC2)n1,test_scaffolds
CCC1(CNC(=O)Nc2ccccc2-n2nc(C)nc2C)CC1,test_scaffolds
CCCC1(CNC(=O)Nc2ccccc2-n2nc(C)nc2C)CC1,test_scaffolds
Cc1nc(C)n(-c2ccccc2NC(=O)N(C)Cc2cccnc2)n1,test_scaffolds
CCN(CC1CC1)C(=O)Nc1ccccc1-n1nc(C)nc1C,test_scaffolds
Cc1nc(C)n(-c2ccccc2NC(=O)N(CCC#N)CC2CC2)n1,test_scaffolds
Cc1nc(C)n(-c2ccccc2NC(=O)NCC2(C(C)C)CC2)n1,test_scaffolds
Cc1nc(C)n(-c2ccccc2NC(=O)N(C)C(C)C2(C)CC2)n1,test_scaffolds
COCCC1(CNC(=O)Nc2ccccc2-n2nc(C)nc2C)CC1,test_scaffolds
CCOc1ccccc1CN1CCCC(c2ccnc(COC)n2)C1,test_scaffolds
Cc1c(CNC(=O)Nc2ccc3oc(N(C)C)nc3c2)cnn1C,test_scaffolds
Cc1nc(CNC(=O)Nc2ccc(F)nc2)c(C)s1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)Nc1ccc(F)nc1,test_scaffolds
COC(=O)CCc1csc(NC(=O)NCc2cnn(C)c2C)n1,test_scaffolds
Cc1nc(CNC(=O)Nc2ccc3nc(N(C)C)oc3c2)c(C)s1,test_scaffolds
Cc1ccc(NC(=O)NCc2nc(C)sc2C)cn1,test_scaffolds
Cc1ccc(NC(=O)Nc2cc(-c3ncco3)ccc2C)cn1,test_scaffolds
CC(C)CNS(=O)(=O)c1ccc(CNC(=O)C2CC2C)cc1,test_scaffolds
CCS(=O)(=O)NC(C)c1ccc(OCC2CC2)c(F)c1,test_scaffolds
CC(C)CNS(=O)(=O)c1ccc(CNC(=O)c2cccn2C)cc1,test_scaffolds
CCc1noc(C)c1NC(=O)NCc1nc(C)sc1C,test_scaffolds
CCS(=O)c1ccccc1C(=O)NC(C)Cn1cccn1,test_scaffolds
Cc1cc(NC(=O)NC2CCCCC2OCCC(C)C)c[nH]c1=O,test_scaffolds
COc1ccc(CC(C)CNC(=O)Nc2c[nH]c(=O)c(C)c2)cc1,test_scaffolds
COc1ccc(OC)c(CCCNC(=O)Nc2c[nH]c(=O)c(C)c2)c1,test_scaffolds
Cc1ccncc1NC(=O)NCC1(c2ccccc2)CCC1,test_scaffolds
CCSc1ccccc1OCc1nccn1C(F)F,test_scaffolds
Cc1cc(C)n(-c2ccccc2CNC(=O)Nc2cnccc2C)n1,test_scaffolds
Cc1cnc(C(C)NC(=O)Nc2cnccc2C)s1,test_scaffolds
Cc1ccncc1NC(=O)NCC(C)CN1CCOCC1,test_scaffolds
CC(C)CNS(=O)(=O)c1ccc(CNC(=O)C2CC2(C)C)cc1,test_scaffolds
Cc1ccncc1NC(=O)N(C)Cc1ccccc1N1CCOCC1,test_scaffolds
Cc1ccc(CCNC(=O)Nc2cnccc2C)cn1,test_scaffolds
COc1ccccc1C1CCCN1C(=O)Nc1cnccc1C,test_scaffolds
Cc1ccncc1NC(=O)NCc1scnc1C,test_scaffolds
CCC(NC(=O)Nc1cnccc1C)c1nc(C)cs1,test_scaffolds
Cc1ccncc1NC(=O)NCc1cc2ccccc2[nH]1,test_scaffolds
Cc1ccncc1NC(=O)NCCc1coc(-c2ccc(F)cc2)n1,test_scaffolds
Cc1cccc(C2CCCN2C(=O)Nc2cnccc2C)c1,test_scaffolds
CCOc1ccc(C2CCCN2C(=O)Nc2cnccc2C)cc1,test_scaffolds
Cc1ccncc1NC(=O)NCc1cnc(CC(C)C)s1,test_scaffolds
Cc1ccncc1NC(=O)N1CCCC2CCCC21,test_scaffolds
Cc1csc(C(C)(C)NC(=O)Nc2cnccc2C)n1,test_scaffolds
Cc1csc(CN(C)C(=O)Nc2cnccc2C)n1,test_scaffolds
CC(C)CNS(=O)(=O)c1ccc(CNC(=O)C2CC2)cc1,test_scaffolds
CC(C)CNS(=O)(=O)c1ccc(CNC(=O)c2ccc[nH]2)cc1,test_scaffolds
Cc1ccncc1NC(=O)NCc1ccc(N2CCCC2=O)cc1,test_scaffolds
Cc1ccncc1NC(=O)NC(C)C1COc2ccccc21,test_scaffolds
Cc1ccncc1NC(=O)NC(C)(C)c1nccs1,test_scaffolds
Cc1ccncc1NC(=O)N(C)C1CCN(c2ccc(F)cc2)CC1,test_scaffolds
Cc1ccncc1NC(=O)NCCNC(=O)CC1CCCC1,test_scaffolds
Cc1ccncc1NC(=O)NC(C)c1ccc(N2CCCC2=O)cc1,test_scaffolds
CNc1nc(CNC(=O)Nc2cnccc2C)cs1,test_scaffolds
Cc1ccncc1NC(=O)NCC1CCC(C(N)=O)O1,test_scaffolds
Cc1ccncc1NC(=O)N1CCN(C(C)C(=O)NC2CC2)CC1,test_scaffolds
Cc1ccncc1NC(=O)NCc1csc(C(C)C)n1,test_scaffolds
Cc1nc(CN(C)C(=O)Nc2cnccc2C)cs1,test_scaffolds
Cc1ncc(CNC(=O)Nc2cnccc2C)s1,test_scaffolds
Cc1ccncc1NC(=O)N1CCCC1c1ccc(F)cc1,test_scaffolds
COc1cccc(C2CCCN2C(=O)Nc2cnccc2C)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)Nc2cnccc2C)cc1,test_scaffolds
Cc1ccncc1NC(=O)NC1C2CCc3ccccc3C21,test_scaffolds
Cc1ccncc1NC(=O)NC1CCCN(CC(F)(F)F)C1=O,test_scaffolds
CCc1cnc(C(C)NC(=O)Nc2cnccc2C)s1,test_scaffolds
Cc1ccncc1NC(=O)N(C)CC(O)CN1CCOCC1,test_scaffolds
COC(=O)C1CCCC1NC(=O)Nc1cnccc1C,test_scaffolds
Cc1ccncc1NC(=O)Nc1ccc(OC2CCOC2)cc1,test_scaffolds
Cc1ccncc1NC(=O)N1CCCC(N2CCCC2=O)C1,test_scaffolds
Cc1ccncc1NC(=O)NCC(=O)Nc1cccc2cccnc12,test_scaffolds
CCn1cnnc1CNC(=O)Nc1cnccc1C,test_scaffolds
Cc1ccncc1NC(=O)NCCc1nnc2n1CCCCC2,test_scaffolds
Cc1nc(CNC(=O)Nc2cnccc2C)c(C)s1,test_scaffolds
CCc1nc(C(=O)N2CC(C)CN(C)c3ccccc32)c[nH]1,test_scaffolds
Cc1ccncc1NC(=O)N1CCOC(c2cccs2)C1,test_scaffolds
CCc1nc(C(=O)N2CCCN(C)c3ccc(F)cc32)c[nH]1,test_scaffolds
CCc1nc(C(=O)Nc2ccc(CN3CCOCC3)cc2)c[nH]1,test_scaffolds
CCc1ncnc(N2CCC(c3cnn(CC)c3)CC2)c1F,test_scaffolds
Cc1ccncc1NC(=O)NC1CCN(C(C)C)C1=O,test_scaffolds
Cc1ccncc1NC(=O)NCCc1c[nH]c2cc(F)ccc12,test_scaffolds
CCc1c(C(=O)N(C)c2ccc(OC)nc2)cnn1CC(C)C,test_scaffolds
COc1c(Br)cccc1CCNC(=O)c1ncoc1C,test_scaffolds
Cc1ccncc1NC(=O)N(C)Cc1ccsc1,test_scaffolds
COc1c(Br)cccc1CCNC(=O)C1(C)CCCO1,test_scaffolds
Cc1ccncc1NC(=O)NCCCN1CC(C)OC(C)C1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCNC(=O)Nc2cnccc2C)cc1,test_scaffolds
Cc1ccn(-c2ccccc2CNC(=O)Nc2cnccc2C)n1,test_scaffolds
CCOC(=O)C1CCC(NC(=O)Nc2cnccc2C)C1,test_scaffolds
Cc1ccncc1NC(=O)NC1(CNC(=O)OC(C)(C)C)CCCC1,test_scaffolds
Cc1ccncc1NC(=O)N1CCC2(CCCCC2)C1,test_scaffolds
CCOC(C)c1nc(CN(C)C(=O)Nc2cnccc2C)cs1,test_scaffolds
Cc1ccncc1NC(=O)N1CCCC1c1cccc(N(C)C)c1,test_scaffolds
Cc1ccncc1NC(=O)N1CCCCCC1c1ccco1,test_scaffolds
Cc1ccncc1NC(=O)NCc1nc(C(C)(C)C)cs1,test_scaffolds
Cc1ccncc1NC(=O)NC1CCN(CC(F)(F)F)C1=O,test_scaffolds
Cc1ccncc1NC(=O)NCCc1c[nH]c2cccc(C)c12,test_scaffolds
COc1c(Br)cccc1CCNC(=O)Cc1ccn[nH]1,test_scaffolds
Cc1ccncc1NC(=O)NCCc1cccnc1,test_scaffolds
Cc1ccncc1NC(=O)NCCNS(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccncc1NC(=O)NCCCN1CCCC1=O,test_scaffolds
Cc1ccncc1NC(=O)NCc1csc(N(C)C)n1,test_scaffolds
Cc1ccncc1NC(=O)NCCc1c[nH]c2ccc(F)cc12,test_scaffolds
Cc1ccncc1NC(=O)NCC(C)(O)CN1CCOCC1,test_scaffolds
COc1ccc(C2CCCN2C(=O)Nc2cnccc2C)c(OC)c1,test_scaffolds
Cc1ccncc1NC(=O)N1CCCC1c1ccccc1,test_scaffolds
COc1ccc(C2CCCN2C(=O)Nc2cnccc2C)cc1OC,test_scaffolds
Cc1ccc(-c2nc(CCNC(=O)Nc3cnccc3C)co2)cc1,test_scaffolds
CCc1nc(CNC(=O)Nc2cnccc2C)cs1,test_scaffolds
CCc1n[nH]c(=O)c(C(=O)Nc2cc(Cl)ccc2O)c1CC,test_scaffolds
CCc1n[nH]c(=O)c(C(=O)Nc2cccc(COC(C)C)c2)c1CC,test_scaffolds
CCc1n[nH]c(=O)c(CNC(=O)c2cccs2)c1CC,test_scaffolds
CCc1ocnc1C(=O)N1CCC2(CC1)OCC(C)O2,test_scaffolds
CCc1nn(Cc2cc(=O)c(O)co2)c(=O)c(C#N)c1CC,test_scaffolds
CCc1nc(CCNc2ncnc(-n3cccn3)c2N)sc1C,test_scaffolds
CCc1nc(NC(=O)c2ccnn2C)sc1C(=O)OC,test_scaffolds
CCc1ncsc1C(=O)Oc1ccc2cn[nH]c2c1,test_scaffolds
CCc1cc(NC(=O)N2CC(C)OC(c3ccsc3)C2)n(C)n1,test_scaffolds
CCc1cc(NC(=O)NCc2nnc(-c3ccccc3)s2)n(C)n1,test_scaffolds
CCc1cc(=O)nc(CN2CCCN(c3nccs3)CC2)[nH]1,test_scaffolds
CCc1cc(N2CCC(Nc3ccc4nnc(C)n4n3)CC2)ncn1,test_scaffolds
CCc1cc(CNc2nn3c(C(F)(F)F)nnc3c(C)c2C)on1,test_scaffolds
CCc1cc(CNc2ccc(S(=O)(=O)C(C)(C)C)nc2)on1,test_scaffolds
CCc1ccc(C(C)NC(=O)Nc2c[nH]nc2-c2ccccn2)cc1,test_scaffolds
CCc1ccc(C(=O)NC(C)CC(O)c2ccccc2)o1,test_scaffolds
CCc1ccc(C2CC(C)CCN2C(=O)Cn2c(C)csc2=O)o1,test_scaffolds
CCc1ccc(C2CCCCCN2Cc2nnc(C3CC3)o2)o1,test_scaffolds
CCc1ccc(CNc2cc(C)c(NC(C)=O)c(C)c2)o1,test_scaffolds
CCc1ccc(S(=O)(=O)NCCc2nc(C)oc2C)s1,test_scaffolds
Cn1cc(C(=O)NCCC(O)c2ccccc2)c(-c2ccccc2)n1,test_scaffolds
CCc1cnc(CN(C(C)=O)C2CCN(Cc3nccn3C)C2)o1,test_scaffolds
CCc1cnc(CN(C)S(=O)(=O)CC(C)c2ccccc2)s1,test_scaffolds
CCc1csc(NC(=O)N2CCc3ccccc3C2CO)n1,test_scaffolds
CCc1n[nH]c(C2CN(C(=O)C(C)Cc3c(C)noc3C)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(C(=O)Cc3cccnc3)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(C(=O)c3cc(C)no3)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(C(=O)c3ccc4c(c3)COC4)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(C(=O)c3ccnc(N(C)C)c3)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(C(C)C(=O)Nc3cc(C)no3)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(C(C)C(=O)Nc3nccs3)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(CC(=O)Nc3cc(C(C)C)no3)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(CC(=O)Nc3nc(C)cs3)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(CCCOc3cccc(C)c3)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(CCCOc3ccccc3)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(Cc3csc(C4CCCC4)n3)CCO2)n1,test_scaffolds
CCc1n[nH]c(C2CN(Cc3nnc(C4CC4)n3C)CCO2)n1,test_scaffolds
CCc1n[nH]c(NC(=O)c2cccc(Cn3nc(C)cc3C)c2)n1,test_scaffolds
CCOC(=O)c1nc(CC)oc1NC(=O)c1ccc(C)s1,test_scaffolds
C#CCN(CC1CC1)C(=O)c1sc2nc(CC)nc(C)c2c1C,test_scaffolds
CCc1nc(CNC(=O)N2CCOC(c3cccs3)C2)cs1,test_scaffolds
CCSc1ccccc1OCc1noc(CC)n1,test_scaffolds
CCc1noc(C(C)N2CC3OCCN(Cc4ccccc4)C3C2)n1,test_scaffolds
CCc1noc(CN(C)C(=O)C(C)OC2CCCCCC2)n1,test_scaffolds
CCC(NC(=O)Nc1cnccc1C)c1nccs1,test_scaffolds
Cc1cccc(CN(Cc2ccccn2)C(=O)Nc2cnccc2C)c1,test_scaffolds
Cc1cnc(C(C)(C)NC(=O)Nc2cnccc2C)s1,test_scaffolds
CCOC(=O)c1sc(C(C)NC(=O)Nc2cnccc2C)nc1C,test_scaffolds
COCCC1(CNC(=O)Nc2cnccc2C)CCC1,test_scaffolds
Cc1ccncc1NC(=O)N(Cc1ccncc1)Cc1cccnc1,test_scaffolds
Cc1ccncc1NC(=O)NC(C)c1nc(C(C)(C)C)cs1,test_scaffolds
CCc1nc(C)c(C(C)N(C)C(=O)Nc2cnccc2C)s1,test_scaffolds
CCC(C)(NC(=O)Nc1cnccc1C)c1nc(C)cs1,test_scaffolds
Cc1ccncc1NC(=O)NCc1nc(C)c(C)s1,test_scaffolds
Cc1ccncc1NC(=O)N(C)Cc1nccs1,test_scaffolds
Cc1ccncc1NC(=O)N(C)Cc1nc2c(s1)CCCC2,test_scaffolds
Cc1ccncc1NC(=O)NCC(c1cccnc1)C(C)C,test_scaffolds
Cc1ccncc1NC(=O)NC(C)c1noc(-c2ccccc2)n1,test_scaffolds
Cc1ccncc1NC(=O)NC1CCOC2(CCCC2)C1,test_scaffolds
Cc1ccncc1NC(=O)Nc1cc(-c2ncco2)ccc1C,test_scaffolds
Cc1ccncc1NC(=O)N1CCNC(=O)CC1c1ccccc1,test_scaffolds
Cc1ccncc1NC(=O)NCC1CCCCN1C(=O)OC(C)(C)C,test_scaffolds
Cc1ccncc1NC(=O)NCc1cccc2cccnc12,test_scaffolds
Cc1nc(C)c(C(C)N(C)C(=O)Nc2cnccc2C)s1,test_scaffolds
CCc1nc(C(C)NC(=O)Nc2cnccc2C)cs1,test_scaffolds
CCC(C)(NC(=O)Nc1cnccc1C)c1nccs1,test_scaffolds
COc1ccc(CC(C)CNC(=O)c2ccc(C(N)=O)cc2)cc1,test_scaffolds
Cc1ccncc1NC(=O)N1CCC(OCC2CCCCO2)CC1,test_scaffolds
CCCC1(CNC(=O)Nc2cnccc2C)CCC1,test_scaffolds
CCC(NC(=O)Nc1cnccc1C)C1CCCO1,test_scaffolds
Cc1ccncc1NC(=O)N1CCN(CC(=O)NC2CC2)CC1,test_scaffolds
Cc1csc(C(C)NC(=O)Nc2cnccc2C)n1,test_scaffolds
Cc1ccncc1NC(=O)NC(C)(C)c1nc(C)c(C)s1,test_scaffolds
Cc1ccc(C2CCCCCN2C(=O)Nc2cnccc2C)o1,test_scaffolds
Cc1ccncc1NC(=O)NC(C)c1ccccc1-n1cccn1,test_scaffolds
Cc1ccncc1NC(=O)NCc1csc(C(C)(C)C)n1,test_scaffolds
Cc1ccncc1NC(=O)N1CCNC(=O)C1c1ccccc1,test_scaffolds
Cc1coc(-c2ccc(C)c(NC(=O)Nc3cnccc3C)c2)n1,test_scaffolds
Cc1ccncc1NC(=O)NCc1nc(C(C)C)cs1,test_scaffolds
COc1ccc(CC(C)CNC(=O)c2ncoc2C)cc1,test_scaffolds
Cc1cc(C(C)NC(=O)Nc2cnccc2C)c(C)s1,test_scaffolds
Cc1ccncc1NC(=O)NCC1Cc2ccccc21,test_scaffolds
Cc1ccncc1NC(=O)NCCCCN(C)c1ccccc1,test_scaffolds
Cc1ccncc1NC(=O)NC1CCN(c2ccccc2)CC1,test_scaffolds
Cc1ccncc1NC(=O)NCC1(c2ccc(F)cc2)CCC1,test_scaffolds
Cc1noc(CN2CCN(C(=O)Nc3cnccc3C)CC2)n1,test_scaffolds
CCc1cnc(CNC(=O)Nc2cnccc2C)s1,test_scaffolds
CCC(NC(=O)Nc1cnccc1C)c1nc(C(F)(F)F)cs1,test_scaffolds
Cc1ccncc1NC(=O)NC1CCCCC1n1cccn1,test_scaffolds
Cc1ccncc1NC(=O)NC1CCN(C(=O)C2CCCCC2)C1,test_scaffolds
Cc1ccncc1NC(=O)N(C)C(C)c1sc(C(C)C)nc1C,test_scaffolds
CCc1noc(Cn2nnc3c(cnn3-c3ccccc3)c2=O)n1,test_scaffolds
CCc1nsc(N2CCn3c(nnc3C(F)(F)F)C2)n1,test_scaffolds
CCc1nc2c(s1)C(N(C)C(=O)NCc1nc(C)c(C)o1)CCC2,test_scaffolds
CCc1nc2c(s1)C(N(C)Cc1cc(=O)c(O)co1)CCC2,test_scaffolds
COc1ccc(CC(C)CNC(=O)c2cc[nH]c2C)cc1,test_scaffolds
Cc1ccncc1NC(=O)NCCCc1nc2c(s1)CCCC2,test_scaffolds
CCNc1ncc(C(=O)N(C)Cc2cnc(CC)s2)s1,test_scaffolds
CCc1ncc(CNc2ccc(-n3ccnc3)cc2)s1,test_scaffolds
Cc1ccncc1NC(=O)NCCCNC(=O)c1ccc(F)cc1,test_scaffolds
CCc1nnc(Cn2nnc3c(cnn3-c3ccccc3)c2=O)o1,test_scaffolds
CCc1nncn1CCNC(=O)N1CCCCC1c1cccn1C,test_scaffolds
Cc1ccncc1NC(=O)NC1CCCC1CNC(=O)OC(C)(C)C,test_scaffolds
Cc1ccncc1NC(=O)NC1CN(C(=O)OC(C)(C)C)C1,test_scaffolds
CCc1cnc(CN(C)C(=O)Nc2cnccc2C)s1,test_scaffolds
Cc1ccncc1NC(=O)NCCCN1CCOCC1,test_scaffolds
COc1ccc(OC)c(C2CCCN2C(=O)Nc2cnccc2C)c1,test_scaffolds
Cc1ccncc1NC(=O)NCCCOC1CCCC1,test_scaffolds
Cc1ccncc1NC(=O)NCC1CCOc2ccccc21,test_scaffolds
Cc1ccncc1NC(=O)NCCCNC(=O)c1cccc(F)c1,test_scaffolds
Cc1ccncc1NC(=O)NCc1nc(C(F)(F)F)cs1,test_scaffolds
Cc1ccncc1NC(=O)NCCc1c[nH]c2c(C)cccc12,test_scaffolds
Cc1nc(C)c(CNC(=O)Nc2cnccc2C)s1,test_scaffolds
Cc1cnc(CNC(=O)Nc2cnccc2C)s1,test_scaffolds
Cc1ccncc1NC(=O)NCCc1c[nH]c2ccc(Cl)cc12,test_scaffolds
COC(C)c1nc(CN(C)C(=O)Nc2cnccc2C)cs1,test_scaffolds
CCOCCC1(CNC(=O)Nc2cnccc2C)CCC1,test_scaffolds
Cc1ccncc1NC(=O)N(C)C1CCCc2c1cnn2C,test_scaffolds
Cc1ccc(NC(=O)N(C)C2CC2)cc1S(C)(=O)=O,test_scaffolds
CCN(CC1CCCO1)C(=O)Nc1ccc(C)c(S(C)(=O)=O)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2cn[nH]c2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)NC2CCCC(C)C2)cc1S(C)(=O)=O,test_scaffolds
COc1ccc(CC(C)CNC(=O)Cn2ccnc2)cc1,test_scaffolds
COc1ccc(CC(C)CNC(=O)c2c(C)nn3cccnc23)cc1,test_scaffolds
COc1ccc(CC(C)CNC(=O)Cn2nc(C)c(Cl)c2C)cc1,test_scaffolds
Cc1ccc(NC(=O)N(C)C2CCCCC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)N2CCC3(CCC3)C2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)N2CCCC(C)(C)CC2)cc1S(C)(=O)=O,test_scaffolds
CCn1nc(C)c(CNC(=O)Cc2c(OC)cccc2OC)c1C,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2ccc3nc(C)oc3c2)c1C,test_scaffolds
CCn1ncc(C(=O)NCc2nccc3ccccc23)c1C(F)(F)F,test_scaffolds
CCn1c(C)cc(C(=O)NCC2CCC(C(N)=O)O2)c1C,test_scaffolds
CCn1nc(C)cc1C(=O)NCc1cc2c(cc1OC)CC(C)O2,test_scaffolds
Cc1ccc(NC(=O)NC2CCC(O)CC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)NC2CC=CC2)cc1S(C)(=O)=O,test_scaffolds
CCCn1cc(NC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)cn1,test_scaffolds
Cc1ccc(NC(=O)NC(C)C2CCCO2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)N(C)C2CCC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)NC2CCCCC2O)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)N(C)CCc2ccccc2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)NC2CCCCC2C)cc1S(C)(=O)=O,test_scaffolds
CCN(C(=O)Nc1ccc(C)c(S(C)(=O)=O)c1)C1CC1,test_scaffolds
Cc1ccc(NC(=O)NCCc2nc[nH]n2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)NCCc2cccc(O)c2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)NCC2CC=CCC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(C)c2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)N(CCO)C2CC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)NC2CCCCC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)NCC2(C)CCCO2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)N(CCCCO)C2CC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)NC2(C)CCC2)cc1S(C)(=O)=O,test_scaffolds
CCCC1CC1NC(=O)Nc1ccc(C)c(S(C)(=O)=O)c1,test_scaffolds
CCC1(NC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)CCC1,test_scaffolds
CCn1nnc2cc(C(=O)N3CCCC(C)CC3)ccc21,test_scaffolds
Cc1ccc(NC(=O)NCc2nc(C)c(C)o2)cc1S(C)(=O)=O,test_scaffolds
CCn1cc(C#N)c(=O)n(Cc2nnc(-c3ccccc3)n2C)c1=O,test_scaffolds
CCn1cc(C(=O)NC(C)c2ccc(-n3ccnn3)cc2)cn1,test_scaffolds
CCn1cc(C(=O)NCc2ccccc2-n2nc(C)cc2C)cn1,test_scaffolds
COC1CCCCC1NC(=O)Nc1ccc(C)c(S(C)(=O)=O)c1,test_scaffolds
Cc1ccc(NC(=O)N2CCC(C)CC(C)C2)cc1S(C)(=O)=O,test_scaffolds
CCC1CCC(NC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)CC1,test_scaffolds
Cc1ccc(NC(=O)NC2(C)CCC(C)CC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)NC2CCCCC2CO)cc1S(C)(=O)=O,test_scaffolds
CCC(NC(=O)Nc1ccc(C)c(S(C)(=O)=O)c1)C1CCCO1,test_scaffolds
Cc1ccc(NC(=O)NC2CC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)NCCOc2ccccc2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)N2CC(C)CCCC2C)cc1S(C)(=O)=O,test_scaffolds
CCn1cc(S(=O)(=O)NC(C#N)C2CCCCC2)cn1,test_scaffolds
CCn1cc(S(=O)(=O)NCC(O)Cc2ccccc2)cn1,test_scaffolds
COc1ccc(CN2CCN(C(=O)N(C)C)CC2)cc1Cl,test_scaffolds
Cc1ccc(NC(=O)NCC2CCCO2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)N2CCCC2C2CCC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(CCNC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)cc1,test_scaffolds
Cc1ccc(NC(=O)NCCc2ccccc2)cc1S(C)(=O)=O,test_scaffolds
Cc1cccc(CCNC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)c1,test_scaffolds
Cc1ccc(NC(=O)NC(C)Cn2cncn2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)N(C)CC2CCCO2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)Nc2c[nH]nc2C)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)NC2CCC(C)CC2C)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)NC2CCC(C)(C)CC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)NC2CCC(CO)CC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)N2CCCCCC2)cc1S(C)(=O)=O,test_scaffolds
Cc1ccc(NC(=O)NC2CC2C)cc1S(C)(=O)=O,test_scaffolds
CCn1nc(C)cc1C(=O)NCC1CCC(C)(C)CC1,test_scaffolds
Cc1nc(-c2nc[nH]n2)sc1C(=O)NCC1CCC(C)(C)CC1,test_scaffolds
CC1(C)CCC(CNC(=O)c2[nH]ncc2Br)CC1,test_scaffolds
CC1(C)CCC(CNC(=O)C2CC23CCOCC3)CC1,test_scaffolds
CC1(C)CCC(CNC(=O)C2CCCOC2)CC1,test_scaffolds
Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC1CCC(C)(C)CC1,test_scaffolds
CC1(C)CCC(CNC(=O)CSc2nncs2)CC1,test_scaffolds
CC(C)n1nccc1C(=O)NCC1CCC(C)(C)CC1,test_scaffolds
CC1(C)CCC(CNC(=O)C2CCCc3[nH]ncc32)CC1,test_scaffolds
CC1(C)CCC(CNC(=O)CCn2cc(S(N)(=O)=O)cn2)CC1,test_scaffolds
Cc1cc(C(=O)NCC2CCC(C)(C)CC2)n(C)n1,test_scaffolds
CN(CC(=O)NCC1CCC(C)(C)CC1)c1ncnc2[nH]cnc12,test_scaffolds
Nc1nccnc1C(=O)NCC(O)c1cccc(OC(F)F)c1,test_scaffolds
O=C(NCC(O)c1cccc(OC(F)F)c1)c1cn2cccnc2n1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)N1CCNC(=O)C1C(C)C,test_scaffolds
CCN(Cc1ccoc1)C(=O)Nc1cc(-c2ncco2)ccc1C,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)NCC1(CO)CCOCC1,test_scaffolds
CC1(C(=O)NCC(O)c2cccc(OC(F)F)c2)CCCO1,test_scaffolds
O=C(Nc1ccnn1Cc1cnn(-c2ccccc2)c1)c1cc[nH]n1,test_scaffolds
Cn1c(C(=O)NCC(O)c2cccc(OC(F)F)c2)cccc1=O,test_scaffolds
Cc1cnc(C(=O)NCC(O)c2cccc(OC(F)F)c2)cn1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)N(C)Cc1cccc(C#N)c1,test_scaffolds
O=C(NCC(O)c1cccc(OC(F)F)c1)c1ccc2nncn2c1,test_scaffolds
Cc1cc(C(C)NC(=O)Nc2cc(-c3ncco3)ccc2C)c(C)o1,test_scaffolds
CC1CCC(C(=O)NCC(O)c2cccc(OC(F)F)c2)O1,test_scaffolds
COC1(CNC(=O)Nc2cc(-c3ncco3)ccc2C)CCOCC1,test_scaffolds
O=C(Nc1ccnn1Cc1cnn(-c2ccccc2)c1)c1cnccn1,test_scaffolds
CN(C)c1ncncc1NC(=O)c1cnc(-c2ccccc2)s1,test_scaffolds
CN(C)C(=O)c1ccc(OC(=O)c2ccc(N(C)C)cc2F)cc1,test_scaffolds
CN(C)c1ccc(C(F)(F)F)cc1NC(=O)NCCc1nc[nH]n1,test_scaffolds
CN(C)c1cccc(CNC(=O)NCc2cc(C#N)ccc2F)c1,test_scaffolds
COc1cccc2c1CCC2NC(=O)NCc1csc(N(C)C)n1,test_scaffolds
CN(C)c1nc(Cn2c(=O)[nH]c3ccccc3c2=O)cs1,test_scaffolds
CN(C)c1nc(N)nc(Cn2nc(C(F)(F)F)ccc2=O)n1,test_scaffolds
COC(=O)CCCNC(=O)c1ccc2oc(N(C)C)nc2c1,test_scaffolds
CN(C)c1nc2ccc(NCc3ccc(CO)o3)cc2o1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)NCCCc1cnn(C)c1,test_scaffolds
O=C(Cn1ccccc1=O)NCC(O)c1cccc(OC(F)F)c1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)N(C)CCOCC1CC1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)N(C)C(C)c1cccnc1,test_scaffolds
O=C(NCC(O)c1cccc(OC(F)F)c1)c1cnccn1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)N(C)CCc1ccccn1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)NCc1ccc(O)cc1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)N(C)Cc1ccc(C#N)cc1,test_scaffolds
O=C(NCC(O)c1cccc(OC(F)F)c1)C1CCOC1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)NCCc1c(C)noc1C,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)NCC1(CCO)CCOC1,test_scaffolds
O=C(NCC(O)c1cccc(OC(F)F)c1)c1ccc2c(c1)CCO2,test_scaffolds
COc1ccc(CNC(=O)Nc2cc(-c3ncco3)ccc2C)cn1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)NC1CCCC2OCCC12,test_scaffolds
CN(C(=O)c1nccn2ccnc12)C1C2CC3CC(C2)CC1C3,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)NCc1cccnc1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)NCCc1ccccn1,test_scaffolds
CN(C(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1)C1CC1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)NCc1cccc(C#N)c1,test_scaffolds
CN(C1CCCC1)S(=O)(=O)NCCNc1ccccn1,test_scaffolds
CC1CCOC1C(=O)NCC(O)c1cccc(OC(F)F)c1,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3cc(Cl)ccc3O)cnc2s1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)NC(C)C1CCOCC1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)N(C)Cc1cccnc1,test_scaffolds
Cc1cc(CNC(=O)Nc2cc(-c3ncco3)ccc2C)c(C)o1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)N(C)CC1CCOC1,test_scaffolds
CN(CC(=O)N1CCCCCC1Cc1cccs1)S(C)(=O)=O,test_scaffolds
COc1ncccc1CNC(=O)Nc1cc(-c2ncco2)ccc1C,test_scaffolds
O=C(Nc1ccnn1Cc1cnn(-c2ccccc2)c1)C1C2CCCC21,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)NC(C)Cn1cncn1,test_scaffolds
CCC1C(=O)NCCN1C(=O)Nc1cc(-c2ncco2)ccc1C,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)N1CCC2(CC1)OCCO2,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)NC(C)C1CCOC1,test_scaffolds
CC(Cc1c(Cl)cccc1Cl)NC(=O)c1ccc2nncn2c1,test_scaffolds
Cc1ocnc1C(=O)NC(C)Cc1c(Cl)cccc1Cl,test_scaffolds
CC(Cc1c(Cl)cccc1Cl)NC(=O)COCC1CCCO1,test_scaffolds
CC(C)CCOC1CCCCC1NC(=O)c1ccn(C)c(=O)c1,test_scaffolds
CC(C)CCOC1CCCCC1NC(=O)CC1COC(=O)C1,test_scaffolds
CC(C)CCOC1CCCCC1NC(=O)c1ccc(=O)n(C)c1,test_scaffolds
CC(C)CCOC1CCCCC1NC(=O)Cc1ccon1,test_scaffolds
CC(C)CCOC1CCCCC1NC(=O)c1ccncc1,test_scaffolds
Cc1ccc(C(=O)NC2CCCCC2OCCC(C)C)c(=O)[nH]1,test_scaffolds
CC(C)CCOC1CCCCC1NC(=O)c1ccnc(F)c1,test_scaffolds
CC(C)CCOC1CCCCC1NC(=O)C1CCCOC1,test_scaffolds
CC(Cc1c(Cl)cccc1Cl)NC(=O)c1nccnc1N,test_scaffolds
CC(Cc1c(Cl)cccc1Cl)NC(=O)c1cccc(=O)n1C,test_scaffolds
CC(Cc1c(Cl)cccc1Cl)NC(=O)Cc1ccn[nH]1,test_scaffolds
Cc1cc(CC(=O)NC(C)Cc2c(Cl)cccc2Cl)n[nH]1,test_scaffolds
CN(CC1CCC1)C(=O)Cc1csc(NC(=O)c2ccco2)n1,test_scaffolds
CN(CC1CCC1)C(=O)NC1CCN(C(=O)CCc2ccccc2)C1,test_scaffolds
CN(CC1CCC1)C(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
CN(CC1CCC1)C(=O)c1ccc(NC(=O)c2ccco2)s1,test_scaffolds
Cc1cn2c(=O)c(C(=O)N(CCO)Cc3ccsc3)cnc2s1,test_scaffolds
CN(CCCOc1ccc(Cl)cc1)C(=O)c1ccc2nnnn2c1,test_scaffolds
CN(CCCOc1cccc(Cl)c1)C(=O)c1ccc2nnnn2c1,test_scaffolds
CN(CCCc1n[nH]c(N)c1C#N)c1cncc(Br)c1,test_scaffolds
COc1ccc(CC(=O)N(C)CCN2CCOCC2)c(Cl)c1,test_scaffolds
CN(CCN1CCOCC1)C(=O)NC1CC1c1ccc(F)cc1,test_scaffolds
CN(CCOCc1ccccc1)C(=O)c1sccc1C#N,test_scaffolds
CN(CCOCc1ccccc1)C(=O)c1nccn2ccnc12,test_scaffolds
COc1ccsc1S(=O)(=O)N(C)CCc1ccccn1,test_scaffolds
CN(CCn1cnc2ccsc2c1=O)c1cccc(CO)c1,test_scaffolds
CN(CCn1cnnc1)C(=O)CCn1ccc2cc(Cl)ccc21,test_scaffolds
CN(CCn1cnnc1)Cc1cc(Br)cc2cccnc12,test_scaffolds
CC(C)CCOC1CCCCC1NC(=O)c1cc[nH]c(=O)c1,test_scaffolds
Cc1cc(=O)[nH]cc1C(=O)NC1CCCCC1OCCC(C)C,test_scaffolds
CC(C)CCOC1CCCCC1NC(=O)C1CN(C)CCO1,test_scaffolds
CC(C)CCOC1CCCCC1NC(=O)c1csnn1,test_scaffolds
CC(C)c1ccc(C2CCCN2C(=O)c2nccnc2N)cc1,test_scaffolds
CC(C)c1ccc(C2CCCN2C(=O)c2ccc(C(N)=O)cc2)cc1,test_scaffolds
COc1ccc(CN(C)C(=O)Nc2c[nH]nc2-c2ccccn2)cc1,test_scaffolds
CN(Cc1ccc(S(C)=O)cc1)C(=O)NCc1cccc(C#N)c1,test_scaffolds
CC(C)c1ccc(C2CCCN2C(=O)Cn2cnnn2)cc1,test_scaffolds
CC(C)c1ccc(C2CCCN2C(=O)C2CCC(=O)N2)cc1,test_scaffolds
CC(C)c1ccc(C2CCCN2C(=O)Cn2nnnc2C(C)C)cc1,test_scaffolds
CC(C)c1ccc(C2CCCN2C(=O)c2cnccn2)cc1,test_scaffolds
CC(C)c1ccc(C2CCCN2C(=O)CCn2cncn2)cc1,test_scaffolds
COC(=O)C1(N(C)C(=O)c2ccn(C)c(=O)c2)CCCCC1,test_scaffolds
COC(=O)C1(N(C)C(=O)c2cccc(-n3cnnn3)c2)CCCCC1,test_scaffolds
COC(=O)C1(N(C)C(=O)c2ccnc(N(C)C)c2)CCCCC1,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)Nc1c[nH]nc1-c1ccccn1,test_scaffolds
COC(=O)C1(N(C)C(=O)c2ccnc(SC)c2)CCCCC1,test_scaffolds
COC(=O)C1(N(C)C(=O)c2ccncc2F)CCCCC1,test_scaffolds
CN(Cc1cccc(OC(F)(F)F)c1)C(=O)c1cc(C#N)c[nH]1,test_scaffolds
CCSc1cc(C(=O)N(C)C2(C(=O)OC)CCCCC2)ccn1,test_scaffolds
COC(=O)C1(N(C)C(=O)C2CC3C=CC2C3)CCCCC1,test_scaffolds
COC(=O)C1(N(C)C(=O)CC2CCC2)CCCCC1,test_scaffolds
COC(=O)C1(N(C)C(=O)c2cccc(-n3ccnn3)c2)CCCCC1,test_scaffolds
COC(=O)C1(N(C)C(=O)c2ccc(=O)n(C)c2)CCCCC1,test_scaffolds
COC(=O)C1(N(C)C(=O)Cc2ccon2)CCCCC1,test_scaffolds
COC(=O)C1(N(C)C(=O)c2ccncc2)CCCCC1,test_scaffolds
COC(=O)C1(N(C)C(=O)C2CCOc3ccccc32)CCCCC1,test_scaffolds
COC(=O)C1(N(C)C(=O)c2ccc3cc[nH]c3c2)CCCCC1,test_scaffolds
COC(=O)C1(N(C)C(=O)c2ccc(C)[nH]c2=O)CCCCC1,test_scaffolds
COC(=O)C1(N(C)C(=O)COc2c(C)nn(C)c2C)CCCCC1,test_scaffolds
COC(=O)C1(N(C)C(=O)c2ccnc(F)c2)CCCCC1,test_scaffolds
COC(=O)C1(N(C)C(=O)c2ccncc2Cl)CCCCC1,test_scaffolds
COC(=O)C1(N(C)C(=O)C(C)c2ccsc2)CCCCC1,test_scaffolds
COC(=O)C1(N(C)C(=O)C2CCCOC2)CCCCC1,test_scaffolds
CCOc1cc(C(=O)N(C)C2(C(=O)OC)CCCCC2)ccn1,test_scaffolds
COC(=O)C1(N(C)C(=O)c2cn(CCC(C)C)nn2)CCCCC1,test_scaffolds
CN(Cc1cccnc1)Cc1csc(-c2ccoc2)n1,test_scaffolds
CN(Cc1cccnc1)S(=O)(=O)Cc1cc(Cl)ccc1F,test_scaffolds
CN(Cc1ccncc1)c1cncc(Br)c1,test_scaffolds
CN(Cc1nc(-c2ccc(F)cc2)no1)c1nccs1,test_scaffolds
CN(Cc1nc2c(s1)CCCC2)c1ccccc1S(C)(=O)=O,test_scaffolds
CN(Cc1ncc(C2CC2)o1)C(=O)CCc1nc2ccccc2s1,test_scaffolds
COc1ccc(NC(=O)N(C)Cc2nccs2)c2cccnc12,test_scaffolds
CN(Cc1nnn(CC2CC2)n1)C(=O)c1ccccc1,test_scaffolds
CN(c1ncccc1F)S(=O)(=O)c1c[nH]c2ncccc12,test_scaffolds
CN(C(=O)c1[nH]nc2c1CCCC2)c1ccc2c(c1)OCO2,test_scaffolds
COC(=O)C1CCCCN1Cc1csc(N(C)C2CC2)n1,test_scaffolds
O=C(Cc1cccnc1)N1CCOC(c2cccc(OC(F)F)c2)C1,test_scaffolds
CC(=O)c1cn(Cc2coc(-c3cccs3)n2)c(=O)n(C)c1=O,test_scaffolds
O=C(C1CC=CC1)N1CCOC(c2cccc(OC(F)F)c2)C1,test_scaffolds
CC(Sc1ccnc2cc(Cl)ccc12)C(=O)N(C)C,test_scaffolds
CC(Oc1ccccc1Cl)C(=O)N(C)CC1(O)CCCC1,test_scaffolds
O=C(CC1C=CCC1)N1CCOC(c2cccc(OC(F)F)c2)C1,test_scaffolds
O=C(C1CCOCC1)N1CCOC(c2cccc(OC(F)F)c2)C1,test_scaffolds
Cc1cc(C(=O)N2CCOC(c3cccc(OC(F)F)c3)C2)ncn1,test_scaffolds
Cc1ncc(C(=O)Nc2cccc3c2OCCO3)c(Cl)c1Cl,test_scaffolds
COC(=O)C(NC(=O)C1CC1)c1ccc(Cl)c(F)c1,test_scaffolds
COC(=O)C(NC(=O)c1cccn1C)c1ccc(Cl)c(F)c1,test_scaffolds
COC(=O)C(NC(=O)c1cc(C#N)cn1C)c1ccc(Cl)c(F)c1,test_scaffolds
COC(=O)C(NC(=O)C1CC1C)c1ccc(Cl)c(F)c1,test_scaffolds
COC(=O)C(NC(=O)C1CC1(C)C)c1ccc(Cl)c(F)c1,test_scaffolds
COCC(NC(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(N)=O,test_scaffolds
COCC(NC(=O)C1CSc2ccccc21)C(N)=O,test_scaffolds
COCC(NC(=O)c1sc(-c2ccccc2)cc1OC)C(N)=O,test_scaffolds
CN1CC(NC(=O)C2COCC(=O)N2Cc2ccccc2)CC1=O,test_scaffolds
CN1CC(NS(=O)(=O)Cc2ccc(F)c(Cl)c2)CC1=O,test_scaffolds
COCC(NC(=O)c1cc(C)nc2cc(F)ccc12)C(N)=O,test_scaffolds
COCC(NC(=O)c1ccc(-c2ccc(F)cc2)s1)C(N)=O,test_scaffolds
COCC(NC(=O)c1cc(Cl)cc2cccnc12)C(N)=O,test_scaffolds
COCC(NC(=O)c1cccc2ncccc12)C(N)=O,test_scaffolds
COCC(NC(=O)Cc1sc(C)nc1-c1ccc(C)cc1)C(N)=O,test_scaffolds
COCC(NC(=O)c1cccc(-c2csc(C)n2)c1)C(N)=O,test_scaffolds
COCC(NC(=O)c1cccc2ccc(C)nc12)C(N)=O,test_scaffolds
COCC(NC(=O)c1cc2ccc(F)cc2nc1C)C(N)=O,test_scaffolds
COCC(NC(=O)Cc1ccc(-c2csc(C)n2)cc1)C(N)=O,test_scaffolds
COCC(NC(=O)c1sc(C2CCCC2)nc1C)C(N)=O,test_scaffolds
COCC(NC(=O)C1(c2cccc(OC)c2)CCCC1)C(N)=O,test_scaffolds
COCC(NC(=O)Cc1csc(-c2ccc(C)o2)n1)C(N)=O,test_scaffolds
COCC(NC(=O)c1ccc2ccc(Cl)cc2n1)C(N)=O,test_scaffolds
COCC(NC(=O)c1cc(C(C)C)nc2ccccc12)C(N)=O,test_scaffolds
COCC(NC(=O)c1cc2c(C(C)C)nn(C)c2s1)C(N)=O,test_scaffolds
COCC(NC(=O)c1csc(-c2ccco2)n1)C(N)=O,test_scaffolds
COCC(NC(=O)c1cc2ccc(C)cc2nc1C)C(N)=O,test_scaffolds
COCC(NC(=O)c1ccc(-c2ccccc2F)s1)C(N)=O,test_scaffolds
COCC(NC(=O)c1ccc2nc(C)ccc2c1)C(N)=O,test_scaffolds
COCC(NC(=O)c1cc2c(s1)CCC2)C(N)=O,test_scaffolds
CN1CCCN(C(=O)C2CCC2)c2cc(F)ccc21,test_scaffolds
CN1CCN(C(=O)C2CC=CC2)Cc2ccccc21,test_scaffolds
CN1CCN(C(=O)C2CC=CC2)c2ccc(F)cc21,test_scaffolds
CN1CCN(C(=O)c2cnc3n2CCCC3)c2ccccc21,test_scaffolds
CN1CCOC(C(=O)N2CC3CCCCC3C2)C1,test_scaffolds
CN1C(=O)CN(S(=O)(=O)c2ccc(C#N)cc2)c2ccccc21,test_scaffolds
COCC(NC(=O)c1cc2cc(C)ccc2nc1C)C(N)=O,test_scaffolds
COCC(NC(=O)C1(c2cccc(C)c2)CCCC1)C(N)=O,test_scaffolds
CNC(=O)Cc1noc(C2(Cc3ccccc3)CCC2)n1,test_scaffolds
CNC(=O)Cc1noc(CC2CCCc3cc(OC)ccc32)n1,test_scaffolds
CNC(=O)Cc1noc(CC2CCCc3ccccc32)n1,test_scaffolds
CNC(=O)Cc1noc(-c2cc3c(s2)CCCC3)n1,test_scaffolds
COCC(NC(=O)c1c2c(nc3ccc(C)cc13)CCCC2)C(N)=O,test_scaffolds
COCC(NC(=O)c1cc(C)c(-c2ccc(F)cc2)s1)C(N)=O,test_scaffolds
COCC(NC(=O)c1csc(-c2ccc(C)o2)n1)C(N)=O,test_scaffolds
COCC(NC(=O)C1(c2ccc(C(C)C)cc2)CCCC1)C(N)=O,test_scaffolds
COCC(NC(=O)c1cc2c(C)nn(C)c2s1)C(N)=O,test_scaffolds
COCC(NC(=O)C1(c2ccc(F)cc2)CCCC1)C(N)=O,test_scaffolds
COCC(NC(=O)c1ccnc2ccccc12)C(N)=O,test_scaffolds
COCC(NC(=O)c1ccc(-c2cscn2)cc1)C(N)=O,test_scaffolds
COCC(NC(=O)c1nc(-c2ccco2)sc1C)C(N)=O,test_scaffolds
COC(=O)C1(N(C)C(=O)c2cc[nH]c(=O)c2)CCCCC1,test_scaffolds
COCC(NC(=O)C1(c2ccc(C)c(OC)c2)CCCC1)C(N)=O,test_scaffolds
COC(=O)C1(N(C)C(=O)c2cc3ccccc3c(=O)[nH]2)CCCCC1,test_scaffolds
COCC(NC(=O)c1ccc2ncccc2c1)C(N)=O,test_scaffolds
COCC(NC(=O)c1ccc(Cl)c2cccnc12)C(N)=O,test_scaffolds
CCc1nc2ccccc2c(C(=O)NC(COC)C(N)=O)c1C,test_scaffolds
COCC(NC(=O)C1(c2cccc(F)c2)CCCC1)C(N)=O,test_scaffolds
COC(=O)C1(N(C)C(=O)c2c[nH]c(=O)cc2C)CCCCC1,test_scaffolds
COC(=O)C1(N(C)C(=O)c2ccc(=O)[nH]c2C)CCCCC1,test_scaffolds
COC(=O)C1(N(C)C(=O)c2[nH]nc3c2CCCC3)CCCCC1,test_scaffolds
COC(=O)C(NC(=O)c1[nH]c(C)cc1C)c1ccc(Cl)c(F)c1,test_scaffolds
COC(=O)C(NC(=O)CCc1nc[nH]n1)c1ccc(Cl)c(F)c1,test_scaffolds
COC(=O)C(NC(=O)c1cc(Cl)c[nH]1)c1ccc(Cl)c(F)c1,test_scaffolds
COC(=O)C(NC(=O)c1ccc[nH]1)c1ccc(Cl)c(F)c1,test_scaffolds
COC(=O)C(NC(=O)c1cc(C#N)c[nH]1)c1ccc(Cl)c(F)c1,test_scaffolds
COCC(NC(=O)c1ccsc1-n1c(C)ccc1C)C(N)=O,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(C(F)(F)F)cc1,test_scaffolds
COCC(NC(=O)c1ccc(-n2cnc3ccccc32)cc1)C(N)=O,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(S(C)(=O)=O)ccc1C,test_scaffolds
CCc1onc(C)c1NC(=O)COc1ccc(N2CCCC2=O)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(Cn2ccccc2=O)o1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnn(-c2ccc(F)cc2)c1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnn(-c2ccccc2)c1CC,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(OC)c(OC(F)F)c1,test_scaffolds
CCOc1cccc(C(=O)Nc2c(C)noc2CC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(C)ccc1F,test_scaffolds
CCc1onc(C)c1NC(=O)COc1nn(C)c2nc(C)cc(C)c12,test_scaffolds
CCc1onc(C)c1NC(=O)c1c(F)cc(OC(F)F)cc1F,test_scaffolds
CCc1onc(C)c1NC(=O)C(C)Cc1cccs1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(NC(=O)CC(C)C)c(F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnn(-c2cc(C)ccc2C)c1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(OC)cc1,test_scaffolds
CCOc1ccccc1C(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(OC)ccc1Br,test_scaffolds
COCC(NC(=O)c1occc1-c1ccccc1)C(N)=O,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(Br)ccc1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1nc(-c2ccccc2)oc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)Cn1ncc2ccccc21,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(SCC#N)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(Cl)c(C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(OC(F)(F)F)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(OC)c1OC(F)F,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(Cl)ccc1F,test_scaffolds
CCc1onc(C)c1NC(=O)C1CCCN1C(=O)C(C)C,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(N(C)CC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1oc2c(OC)cccc2c1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(N2CCNC2=O)ccc1F,test_scaffolds
COCC(NC(=O)c1occc1-c1ccc(F)cc1)C(N)=O,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(OC)c1OC,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(F)cc1Br,test_scaffolds
CCc1onc(C)c1NC(=O)CCc1cc(Br)cs1,test_scaffolds
CCc1onc(C)c1NC(=O)Cc1c[nH]c2ccc(Cl)cc12,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(C(=O)NC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(C)c(F)cc1Cl,test_scaffolds
O=C(Cc1ccn[nH]1)NC1CCCc2ccc(F)cc21,test_scaffolds
CCc1ccccc1C(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(C)c1Cl,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc2c(c1)CCC(=O)N2C,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(C#N)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(=O)c2ccccc2o1,test_scaffolds
CCc1onc(C)c1NC(=O)C1CCCN1C(=O)c1cccs1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(OC)c1O,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(S(C)(=O)=O)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(OC)ccc1O,test_scaffolds
CCc1onc(C)c1NC(=O)c1sc(-c2ccccn2)nc1C,test_scaffolds
CCc1onc(C)c1NC(=O)CCNC(=O)Cc1ccccc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccccc1SC(C)C(=O)OC,test_scaffolds
CCc1onc(C)c1NC(=O)C1CCN(c2nc(C)cs2)CC1,test_scaffolds
CCc1onc(C)c1NC(=O)C(C)c1ccc2c(c1)OCCO2,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(C(=O)N(C)C)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(NC(=O)OC)c1,test_scaffolds
COCC(NC(=O)c1[nH]nc2c1CCCC2)C(N)=O,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc2cc(F)ccc2o1,test_scaffolds
CCc1onc(C)c1NC(=O)C(C)Cc1c(C)noc1C,test_scaffolds
CCc1onc(C)c1NC(=O)Cc1c[nH]c2c(C)cccc12,test_scaffolds
CCOc1c(F)cccc1C(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(C(F)(F)F)ccc1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccccc1COC1CCOCC1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(N(C)C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(C)c1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(C(=O)OC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnn(-c2cccc(Cl)c2)c1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnn(-c2ccc(F)cc2)c1CC,test_scaffolds
CCc1onc(C)c1NC(=O)CCCc1ncc(-c2ccccc2)o1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnn(-c2ccc(Cl)cc2)c1,test_scaffolds
CCc1onc(C)c1NC(=O)Cc1c[nH]c2cc(Cl)ccc12,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(C(=O)N(C)C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(OC)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccccc1OC(F)F,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(F)ccc1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(N2CCCC2=O)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(C)c(F)cc1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccccc1OC,test_scaffolds
CCOc1ccc(C(=O)Nc2c(C)noc2CC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(F)c1F,test_scaffolds
CCc1onc(C)c1NC(=O)C(CC)OC1CCCC1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(F)c(F)c1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(OC)c(OC)c(OC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc2nccnc2c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(CNC(C)=O)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc2cc(C)ccc2o1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(Br)c(F)c1,test_scaffolds
CCOc1cc(C(=O)Nc2c(C)noc2CC)ccc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnn(-c2ccc(F)cc2F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(C#N)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(S(=O)(=O)NC2CC2)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(OC)cc1F,test_scaffolds
C=CCOc1ccc(C(=O)Nc2c(C)noc2CC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(C(=O)N(C)CC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1c(F)ccc(OC(F)F)c1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1c(F)cccc1Cl,test_scaffolds
CCc1onc(C)c1NC(=O)Cc1c[nH]c2ccccc12,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(OC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccccc1S(=O)(=O)CC,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnn(-c2ccccc2)c1,test_scaffolds
CCc1onc(C)c1NC(=O)CCn1nnc2ccccc2c1=O,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnn(-c2ccccc2F)c1C,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Nc2c(C)noc2CC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cn(-c2ccccc2)nc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(C(=O)N(CC)CC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(C)ccc1N(C)C(C)C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(N2CCNC2=O)ccc1Cl,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(Cl)c(N2CCNC2=O)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(Br)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(C)cc1O,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(OC)cc1O,test_scaffolds
COCC(NC(=O)C1(c2ccc(Cl)cc2)CCCC1)C(N)=O,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(NC(=O)C(C)(C)C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(NC(C)=O)ccc1F,test_scaffolds
CCc1onc(C)c1NC(=O)C1CCCN1C(=O)OCC(F)(F)F,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnn(-c2ccccc2C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(F)cc(C(F)(F)F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(C(F)(F)F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1c(F)cccc1F,test_scaffolds
CCOc1c(Cl)cc(C(=O)Nc2c(C)noc2CC)cc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(OC)c(F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)CCc1nnc(-c2ccsc2)o1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccnc1N1CCCCC1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(C)c(NC(C)=O)c1,test_scaffolds
CCc1onc(C)c1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(Cl)cc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)C1CCCN1C(=O)OC(C)(C)C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnc(-c2ccccc2)nc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1c(F)ccc(OC)c1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(F)c(F)c(F)c1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(Cl)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(Cl)c(OC)c(OC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)Cn1c(=O)cnc2ccccc21,test_scaffolds
CCc1onc(C)c1NC(=O)Cn1nnc(-c2ccccc2)n1,test_scaffolds
CCCS(=O)(=O)c1ccccc1C(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc2ccccc2c(OC)n1,test_scaffolds
COC(=O)C(Sc1ccc(F)cc1)c1cccnc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(NC(=O)CC(C)C)c(C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc2cccc(Cl)c2o1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(C)ccc1Br,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(N(C)C)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(OC(F)F)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccccc1S(C)(=O)=O,test_scaffolds
CCc1onc(C)c1NC(=O)CCc1nnc(-c2ccc(C)cc2)o1,test_scaffolds
C=CCc1cc(C(=O)Nc2c(C)noc2CC)cc(OC)c1OC,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnn(-c2ccccc2)c1C,test_scaffolds
CCc1onc(C)c1NC(=O)CCc1nc(C(C)C)no1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnn(-c2ccccc2Cl)c1,test_scaffolds
CCc1onc(C)c1NC(=O)C1CCCN1C(=O)OC,test_scaffolds
CCc1onc(C)c1NC(=O)CCCc1ccccn1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(N2CCOCC2)c(F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)C1CCCN(C(=O)c2ccccc2)C1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(CN(C)C(=O)C(C)C)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)Cn1nnnc1C(C)C,test_scaffolds
CCc1onc(C)c1NC(=O)CCc1ccc(C)o1,test_scaffolds
CCc1onc(C)c1NC(=O)c1c(F)cc(C#N)cc1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(OC)cc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)CCc1nc(C(C)(C)C)no1,test_scaffolds
CCc1onc(C)c1NC(=O)c1c(Cl)cccc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)C1CC1c1ccc(C)s1,test_scaffolds
CCc1onc(C)c1NC(=O)C(CC)c1c(C)noc1C,test_scaffolds
CCc1onc(C)c1NC(=O)C(C)n1nnc(-c2ccccc2)n1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(C)c(OCC(=O)OC)c(C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(Cl)c(OC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc2cc(Cl)ccc2o1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(C)c(OC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)Cc1cn(C)c2ccccc12,test_scaffolds
CCc1onc(C)c1NC(=O)Cc1c[nH]c2c(CC)cccc12,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(-n2cccn2)n1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(C(=O)NCC(C)(C)C)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(C)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(F)cc(F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(OC)ccc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(COC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccccc1OCC(N)=O,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(NC(=O)C(C)C)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(OCC(N)=O)c1,test_scaffolds
CCCOc1cccc(C(=O)Nc2c(C)noc2CC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)Cc1cn(CC)c2ccccc12,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(C)c(Cl)c1,test_scaffolds
CCCNC(=O)c1cccc(C(=O)Nc2c(C)noc2CC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(F)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(C#N)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(OC(F)F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)CCC1CCCC1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(F)c(NC(C)=O)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(F)c(C(F)(F)F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc2cccc(F)c2o1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(Cl)c1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc2nc(C)ccc2c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(Cl)cc1O,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(OCC(C)C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(C2CC2)nc2ccccc12,test_scaffolds
CCc1onc(C)c1NC(=O)C(NC(=O)c1cccs1)C(C)C,test_scaffolds
CCCS(=O)(=O)N1CCCC1C(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(F)ccc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(OCC(=O)N(C)C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1c(F)cccc1Br,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(OC)cc(OC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(C)cc(C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(C)c(C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(C)c1O,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(Cl)ccc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)CCc1c(C)noc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(F)c(F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)Cn1nnc(-c2ccc(C)cc2)n1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccccc1S(=O)(=O)C(C)C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnn(-c2cccc(Cl)c2)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnc(-c2ccccc2)nc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnn(-c2ccccc2F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)C1CC2CCC1O2,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(OC)c(OC)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(F)c(C)cc1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccccc1Cl,test_scaffolds
CCc1ccc(C(=O)Nc2c(C)noc2CC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1,test_scaffolds
CCOc1cc(C(=O)Nc2c(C)noc2CC)ccc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(SC)ccc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(C(=O)OC)c1,test_scaffolds
CCCN(C)c1ccc(C(=O)Nc2c(C)noc2CC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)Cc1c[nH]c2cc(F)ccc12,test_scaffolds
CCc1onc(C)c1NC(=O)Cc1c[nH]c2cc(C)ccc12,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(Br)c1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(Cl)ccc1OCCOC,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(NC(C)=O)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1oc2ccccc2c1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(C(C)=O)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnn(-c2ccccc2Cl)c1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(OC(C)(C)C)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(Cl)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(OC(F)F)c(OC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(C)ccc1O,test_scaffolds
CCOc1ccc(C(=O)Nc2c(C)noc2CC)cc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnn(-c2ccccc2C)c1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(NC(=O)c2ccco2)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccccc1OCCOC,test_scaffolds
CCc1onc(C)c1NC(=O)Cc1c[nH]c2cccc(C)c12,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(OC(F)(F)F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(F)cc1C(F)(F)F,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(F)c(F)cc1Cl,test_scaffolds
CCc1onc(C)c1NC(=O)c1oc2ccc(OC)cc2c1C,test_scaffolds
CCc1onc(C)c1NC(=O)Cn1c(C)csc1=O,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccccc1SCC(=O)N(C)C,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(C)c(F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)Cc1c[nH]c2ccc(OC)cc12,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(OC)c(OC)cc1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(N2CCNC2=O)c1C,test_scaffolds
CCc1onc(C)c1NC(=O)C1CC(=O)N(C2CCCC2)C1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(Br)cc1F,test_scaffolds
CCc1onc(C)c1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnn(-c2ccc(C)cc2)c1CC,test_scaffolds
CCCC(=O)N1CCCC1C(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)C(C)c1c(C)noc1C,test_scaffolds
CCc1onc(C)c1NC(=O)Cc1c[nH]c2ccc(F)cc12,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(N2CCCC2=O)ccc1F,test_scaffolds
COC(=O)CC1CN(Cc2ccc3ccccc3n2)CCO1,test_scaffolds
COC(=O)CN(C(=O)C1CC=CCC1)C1CCCC1,test_scaffolds
COC(=O)CN(C(=O)Cc1ccccc1F)C1CCCC1,test_scaffolds
COC(=O)CN(Cc1ccn(C2CCCC2)n1)C1CCOCC1,test_scaffolds
COC(=O)Nc1cc(NCc2noc(-c3ccsc3)n2)ccc1F,test_scaffolds
COC(=O)Nc1cccc(NCc2c[nH]nc2-c2ccccc2F)c1,test_scaffolds
COC(=O)c1sccc1CSc1ncn[nH]1,test_scaffolds
COC(=O)c1sccc1Cn1nc2ccccn2c1=O,test_scaffolds
COC(=O)c1cncc(C(=O)Nc2ccn(CC(F)F)n2)c1,test_scaffolds
COC(=O)c1csc(NC(=O)C2C3CCCC32)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)N(CC(F)F)C2CC2)cc1Cl,test_scaffolds
COC(=O)c1ccc2nc(SCCCCC#N)oc2c1,test_scaffolds
COC(=O)c1cccc(CC(=O)NC(C#N)c2ccc(F)cc2F)c1,test_scaffolds
COC(=O)c1cccc(CNC(=O)NCc2cccc(F)c2)c1,test_scaffolds
COC(=O)c1cccc2[nH]c(=NC(=O)C3COc4ccccc43)[nH]c12,test_scaffolds
COC(=O)c1cccc2[nH]c(=NC(=O)c3nccnc3N)[nH]c12,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(NC(=O)C(C)(C)C)ccc1F,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)C1(C)CCCN1C(=O)OC(C)(C)C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc2ccccc2o1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccccc1SC(C)C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(F)cc(Br)c1,test_scaffolds
CCCCS(=O)(=O)N1CCCC1C(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)C(C)CC1CCCC1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(CNC(=O)C(C)(C)C)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccccc1Br,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(OC)c(C)c(OC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(COC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)C#Cc1ccccc1,test_scaffolds
CCc1onc(C)c1NC(=O)C1CCCN1C(=O)CC(C)(C)C,test_scaffolds
C#CCOc1ccc(C(=O)Nc2c(C)noc2CC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)C1CC1c1sccc1C,test_scaffolds
CCc1onc(C)c1NC(=O)CC(C)c1c(C)noc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(C)ccc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(OC)c(OC)c1OC,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(SC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(Cl)cc1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(N2CCCS2(=O)=O)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(F)ccc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccccc1COC,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc2cccc(OC)c2o1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc2ncccc2c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccccc1C#N,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(F)c(F)cc1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccccc1C(F)(F)F,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(NC(C)=O)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(Br)c1,test_scaffolds
CCOc1ccc(C(=O)Nc2c(C)noc2CC)cc1OCC,test_scaffolds
CCc1onc(C)c1NC(=O)CN(C)C(=O)c1cccs1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(OCCOC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(F)c(COC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(OC)c(OC)cc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(F)cc1Cl,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(Br)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(N(CC)C(C)C)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(OC)cc1Br,test_scaffolds
CCc1onc(C)c1NC(=O)CCNC(=O)C1CCCCC1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(F)c(C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)CC1OCCc2ccccc21,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(S(=O)C(C)C)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1c(F)cc(F)cc1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(NC(=O)C(C)C)ccc1Cl,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(Cl)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(NC(C)=O)ccc1Cl,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(N(C)C)cc1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(F)cc1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(OC)c(OC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(F)ccc1Br,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(-c2cccs2)nc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(SC(F)F)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(-n2nc(C)cc2C)nc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(F)c(F)c(F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(C2CC2)nc2ccc(F)cc12,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(F)c(Cl)c1,test_scaffolds
COCC(O)CNc1ccc2cccc(Br)c2n1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)cc1C,test_scaffolds
COCC1CCN(C(=O)C2CCCCCC2)CC1,test_scaffolds
COCCC1(C(=O)NC2CCOC3(CCCCC3)C2)CCC1,test_scaffolds
COCCC1(CNC(=O)NCc2cn3ccsc3n2)CCC1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1C,test_scaffolds
COCCCn1ccc(NS(=O)(=O)c2cccc3ccccc23)n1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cnns2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cccc(-n3cncn3)c2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)cc2C)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)C2CCNC(=O)C2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)C2Cc3cc(F)ccc3O2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)C2CCN(c3ncccn3)CC2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)c2noc3c2CCCC3)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(OC)c(F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(F)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(F)c(C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(CO)c1cc(F)c(F)c(F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(Cl)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(S(C)=O)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccccc1Br,test_scaffolds
CC(=O)c1ccc(NC(=O)c2coc3ccccc23)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)c(C)c2)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)NC(CC)c1ccc(F)cc1F,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)C(C)c1cccc(O)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NCCNC(=O)c1ccc(C)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)(C)c1ccc(F)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)N(Cc1ccco1)C1CCCC1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1c(C)cc(C)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(OC)c(C)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccccc1F,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(F)cc1C(F)(F)F,test_scaffolds
CC(=O)c1ccc(NC(=O)C2(C#N)CCCCC2)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)N1CCN(CC(=O)N2CCCC2)CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(C(=O)N(C)C)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccccc1OC(F)F,test_scaffolds
CCc1onc(C)c1NC(=O)NC(CCC#N)c1ccccc1,test_scaffolds
CCc1onc(C)c1NC(=O)N1CCC(C2CCOCC2)CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NC1C2CCC(C2)C1C(=O)OC,test_scaffolds
CCc1onc(C)c1NC(=O)NC(c1nc(C)cs1)C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(c1ncc(C)s1)C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(Br)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NC1CCC(=O)N(C)C1,test_scaffolds
CCc1ccccc1CNC(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)NC(CC)c1cc(F)ccc1F,test_scaffolds
CCc1onc(C)c1NC(=O)N(CCOC)Cc1ccc(C#N)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)N(Cc1ccc(C#N)cc1)C(C)C,test_scaffolds
CCc1onc(C)c1NC(=O)NC(CC)c1ccc2c(c1)OCCO2,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cccc(-n3ccnc3)c2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(OC)c(O)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2c(C)nn3cccnc23)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(C(=O)NC)cc1,test_scaffolds
CCCN(Cc1ccc(C#N)cc1)C(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)C(C)c1ccc(F)c(F)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)C2Cc3cccc(F)c3O2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccc(-n3cncn3)c(F)c2)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)c1ccc(F)c(F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(C)cc1OC(C)C,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(OC)c(Cl)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)c1ccc(OC)c(F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)(COC)c1ccccc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(F)c(COC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)(C)c1cccc(F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(NC(=O)N(C)C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cc(C(CC)CC)no1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ncoc2C2CCCO2)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(C(=O)NC)c1,test_scaffolds
COC(=O)c1sc(NC(=O)c2sccc2C#N)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(C)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)c1ccc(C)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(C)n1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1cccc(C#N)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccccc1COC,test_scaffolds
CCc1onc(C)c1NC(=O)N(CCC(C)C)C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(COC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NC1CC(C)(C)Cc2oc(C)cc21,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)c1cccc(Cl)c1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1cc(OC)c(OC)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)NC(CC)c1cccc(Cl)c1,test_scaffolds
COC(=O)c1sc(NC(=O)c2ccccn2)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1csc(NC)n1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(NC(C)C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)c1ccc(C)c(F)c1,test_scaffolds
CCCC(NC(=O)Nc1c(C)noc1CC)c1ccc(F)cc1F,test_scaffolds
CCc1onc(C)c1NC(=O)NCCc1nnc(-c2ccccc2)o1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)c1c(F)cccc1OC,test_scaffolds
COCCNC(=O)CNc1ccc2cccc(Br)c2n1,test_scaffolds
COCCNc1ccccc1CNC(=O)c1[nH]nc2c1CCCC2,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(OC(C#N)CC)c1,test_scaffolds
COCCOCC(=O)N1CCCCCC1Cc1cccs1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(c1ncccc1C)C(C)C,test_scaffolds
CCc1onc(C)c1NC(=O)N1CCN(C(C)C(=O)NC2CC2)CC1,test_scaffolds
COC(=O)c1sc(NC(=O)CCc2cccc(F)c2)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(CCO)c1ccccc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cc(F)ccc1F,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1csc(C(C)C)n1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1csc(C)n1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(OCC(C)C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NCCNC(=O)c1cccc(OC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(NC(=O)OC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(C)c1,test_scaffolds
CCOCc1ccccc1CNC(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
CCc1ccc(C(CO)NC(=O)Nc2c(C)noc2CC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)N(CC)Cc1ccccc1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(OC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCCCSc1ccccc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCCc1ccc2c(c1)OCO2,test_scaffolds
COC(=O)c1sc(NC(=O)C2CC2C2CC2)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)C(C)c1ccc(S(C)=O)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)c1c(C)noc1C,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(OCC#N)c1,test_scaffolds
CCc1onc(C)c1NC(=O)N(CC)C(C)c1cccc(O)c1,test_scaffolds
CCOc1cc(CNC(=O)Nc2c(C)noc2CC)ccc1OC,test_scaffolds
CCOc1ccc(CNC(=O)Nc2c(C)noc2CC)cc1F,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(OC)c(NC(C)=O)c1,test_scaffolds
CCOc1cccc(C(C)NC(=O)Nc2c(C)noc2CC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)N1CCCC1C1CCCC1,test_scaffolds
CCOc1ccccc1CNC(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(C)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCCNC(=O)c1ccccc1O,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccccc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)NCC1(c2ccccc2)CCOCC1,test_scaffolds
CCCC(=O)Nc1ccc(CNC(=O)Nc2c(C)noc2CC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)N(CCO)Cc1ccccc1,test_scaffolds
CCOc1ccc(CNC(=O)Nc2c(C)noc2CC)cc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(F)c(F)c1,test_scaffolds
CCOc1cc(Cl)ccc1CNC(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1nc(C)sc1C,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(C(F)(F)F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccccc1Cl,test_scaffolds
CCc1onc(C)c1NC(=O)NC(c1ccccc1)C(C)C(=O)OC,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1cccc(Cl)c1,test_scaffolds
CCc1onc(C)c1NC(=O)N1CC(C)OC(c2ccsc2)C1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cc(C#N)ccc1F,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(Cl)cc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ncccc1C,test_scaffolds
COC(=O)c1sc(NC(=O)c2sccc2C)nc1C1CC1,test_scaffolds
COC(=O)c1sc(NC(=O)c2cccs2)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(N(C)C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)N(CC)Cc1ccc(OC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCC1CC=CCC1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1cccc(C(F)(F)F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(S(C)(=O)=O)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(OC)cc1OC,test_scaffolds
COC(=O)c1sc(NC(=O)C(C)Cc2ccccc2)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)C(C)c1ccc(F)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccnn1C,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)c1ccc2c(c1)OCCO2,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccccc1OC(F)(F)F,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cc(C)cc(OC)c1,test_scaffolds
COC(=O)c1sc(NC(=O)c2cscn2)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)N(CCC#N)Cc1ccccn1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)C(CO)c1ccc(OC)cc1,test_scaffolds
COC(=O)c1sc(NC(=O)c2cc(Cl)ccn2)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)c1cccc(-n2ccnc2)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1c(F)cccc1OC(F)F,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)c1nnnn1-c1ccccc1,test_scaffolds
COC(=O)c1sc(NC(=O)CCc2ccc(C)o2)nc1C1CC1,test_scaffolds
CCOc1ccc(CNC(=O)Nc2c(C)noc2CC)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(OC)n1,test_scaffolds
COC(=O)c1sc(NC(=O)CCc2ccccc2O)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccccc1CO,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)C(C)c1cc(F)ccc1F,test_scaffolds
C=CCN(Cc1ccc(OC)cc1)C(=O)Nc1c(C)noc1CC,test_scaffolds
CCCNC(=O)c1cccc(CNC(=O)Nc2c(C)noc2CC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(OC)c(F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NCCNC(=O)c1ccc(C)c(F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(OC(C)C)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)N(CC)Cc1ccccc1C,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(Cl)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(C(F)(F)F)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCCC1CCC1,test_scaffolds
COC(=O)c1sc(NC(=O)c2cc(C)c(C)s2)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)C(C)C1Cc2ccccc2O1,test_scaffolds
CCCC1CC1NC(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1csc(N(C)C)n1,test_scaffolds
CCc1onc(C)c1NC(=O)N1CCC(c2cnn(C)c2)CC1,test_scaffolds
CCc1onc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N2,test_scaffolds
CCc1onc(C)c1NC(=O)NC(c1ccccc1)C(F)(F)F,test_scaffolds
CCc1onc(C)c1NC(=O)N1CCc2ccccc2CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(F)c(Cl)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(c1ccccc1)c1n[nH]c(C)n1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccccn1,test_scaffolds
CCc1ccsc1C(=O)Nc1nc(C2CC2)c(C(=O)OC)s1,test_scaffolds
CCc1onc(C)c1NC(=O)NCCNC(=O)c1ccc(O)cc1,test_scaffolds
COC(=O)c1sc(NC(=O)c2coc3ccccc23)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(S(N)(=O)=O)cc1,test_scaffolds
CCCN(Cc1ccccc1)C(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)NC(CC)c1ccc(Cl)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)C(C)c1ccc(OC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)N1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(C#N)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCC1Cc2ccccc2O1,test_scaffolds
C=CCN(Cc1ccccc1)C(=O)Nc1c(C)noc1CC,test_scaffolds
C=CCN(Cc1ccccc1F)C(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccccc1OCC(C)C,test_scaffolds
C#CCOc1cc(CNC(=O)Nc2c(C)noc2CC)ccc1OC,test_scaffolds
CCc1nc(CNC(=O)Nc2c(C)noc2CC)cs1,test_scaffolds
C=CCOc1ccccc1CNC(=O)Nc1c(C)noc1CC,test_scaffolds
COC(=O)c1sc(NC(=O)c2sccc2OC)nc1C1CC1,test_scaffolds
COC(=O)c1sc(NC(=O)c2cc(OC)cs2)nc1C1CC1,test_scaffolds
COC(=O)c1sc(NC(=O)CCc2ccccc2)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccccc1OCCO,test_scaffolds
CCc1onc(C)c1NC(=O)N(C1CC1)C(C)C(C)CC,test_scaffolds
CCc1onc(C)c1NC(=O)NC(c1nccs1)C1CC1,test_scaffolds
COC(=O)c1sc(NC(=O)Cc2c(C)nn(C)c2C)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cc(C)ccc1OC(F)F,test_scaffolds
CCOc1cc(C)ccc1CNC(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)N1CCOC(C2CCCO2)C1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1cccc(N(C)C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NC1CS(=O)(=O)c2ccccc21,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccccc1C,test_scaffolds
CCc1onc(C)c1NC(=O)N(CC)Cc1cccc(F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccccc1C(F)(F)F,test_scaffolds
CCOCc1ccc(CNC(=O)Nc2c(C)noc2CC)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)Nc2c(C)noc2CC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)c1cccc(OC(F)F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)N(CCO)Cc1ccccc1OC,test_scaffolds
CCC(C)c1cc(C(=O)Nc2nc(C3CC3)c(C(=O)OC)s2)on1,test_scaffolds
CCc1onc(C)c1NC(=O)N(CCOC)Cc1ccccc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(OC(F)F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)N(CC)Cc1c(F)cccc1F,test_scaffolds
COC(=O)c1sc(NC(=O)c2cc(C)no2)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)N1CCC2(CCCC2)CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccccc1OC(C)(C)C,test_scaffolds
COC(=O)c1sc(NC(=O)c2ccc(C#N)cn2)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(S(C)=O)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1cc(Cl)cn1C,test_scaffolds
CCc1onc(C)c1NC(=O)N1CCOC(c2ccsc2)C1,test_scaffolds
COC(=O)c1sc(NC(=O)c2ccc(C)cn2)nc1C1CC1,test_scaffolds
COC(=O)c1sc(NC(=O)CCc2ccccc2F)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1cccc(OC(C)C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)c1ccccc1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)c1cc(C)ccc1OC,test_scaffolds
CC(OC1CCCCCC1)C(=O)N1CC2CCC1C2,test_scaffolds
COCCc1nsc(N2CCN(C(=O)C3CCCC3)CC2)n1,test_scaffolds
COCCn1cc(NCc2ccccc2-n2cccn2)cn1,test_scaffolds
COCc1c(Cl)cccc1NC(=O)NCCc1ccc(O)cc1,test_scaffolds
COCc1cc(NC(=O)NCc2cccc(OC)c2OC)ncn1,test_scaffolds
COCc1cc(NC(=O)c2c(F)c(F)cc(F)c2F)ncn1,test_scaffolds
COCc1ccc(C(=O)N2CC3CCCCC3C2)o1,test_scaffolds
COCc1ccccc1CNc1ccc2cc(C#N)ccc2n1,test_scaffolds
COCc1noc(C2(Cc3ccccc3)CCC2)n1,test_scaffolds
COCc1noc(Cn2c(C3CC3)nc3ccccc32)n1,test_scaffolds
COCc1nccc(C2CCCN(Cc3cc(F)ccc3F)C2)n1,test_scaffolds
COCc1nccc(C2CCCN(Cc3ccc(C#N)cc3)C2)n1,test_scaffolds
COCc1nccc(C2CCCN(Cc3ccc(SC)cc3)C2)n1,test_scaffolds
COCc1nccc(C2CCCN(Cc3ccc(C#N)cc3F)C2)n1,test_scaffolds
COCc1nccc(C2CCCN(Cc3cccc(C#N)c3)C2)n1,test_scaffolds
COCc1nccc(C2CCCN(Cc3cccc(F)c3)C2)n1,test_scaffolds
COCc1nccc(C2CCCN(Cc3cccc(F)c3F)C2)n1,test_scaffolds
COCc1nccc(C2CCCN(Cc3ccccc3C#N)C2)n1,test_scaffolds
COCc1nn(CC(O)c2cccc(F)c2)c(=O)o1,test_scaffolds
COCc1nn(Cc2csc(-c3ccccn3)n2)c(=O)o1,test_scaffolds
COc1c(Cl)cc(NC(=O)NCCc2nc[nH]n2)cc1Cl,test_scaffolds
COc1ncccc1C(=O)N1CCN(Cc2noc(C3CC3)n2)CC1,test_scaffolds
Cc1c(CCC(=O)Nc2ccc(-c3nncn3C)cc2)cnn1C,test_scaffolds
COc1cc(S(N)(=O)=O)ccc1NC(=O)C1CCC(F)(F)CC1,test_scaffolds
Cc1cc(C)n(-c2ccc(COC(=O)c3ccnnc3)cc2)n1,test_scaffolds
COCc1nc(C)c(C(=O)N(Cc2ccco2)c2ccccn2)s1,test_scaffolds
COCCOC(=O)c1cccc(C2OCCO2)c1,test_scaffolds
COCCCOC(=O)c1cccc(C2OCCO2)c1,test_scaffolds
CCCCOC(=O)c1cccc(C2OCCO2)c1,test_scaffolds
CCOCCOC(=O)c1cccc(C2OCCO2)c1,test_scaffolds
CC(C)COC(=O)c1cccc(C2OCCO2)c1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)C2CCC(F)(F)CC2)c1,test_scaffolds
COc1cccc(C(=O)N(C)C)c1OC(=O)C1CCC(F)(F)CC1,test_scaffolds
COC(=O)C1(NCc2nc(-c3ccco3)oc2C)CCCC1,test_scaffolds
COC(=O)C1(NCc2nnc(C3CC3)o2)CCCC1,test_scaffolds
COC(=O)C1(NCc2ccc(-n3ccnc3)nc2)CCCC1,test_scaffolds
COC(=O)C1(NCc2nc(Cc3ccccc3)no2)CCCC1,test_scaffolds
Cc1nc(CN2CCN(C(=O)CO)CC2)oc1-c1ccc(Cl)cc1,test_scaffolds
CC(c1ccccc1F)N1CCN(C(=O)CO)CC1,test_scaffolds
CC(C)N(C(=O)CN1CCN(C(=O)CO)CC1)c1ccccc1,test_scaffolds
CC(C)c1ccc(NC(=O)CN2CCN(C(=O)CO)CC2)cc1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1cccc(F)c1,test_scaffolds
CC(C)(C)c1ccc(CN2CCN(C(=O)CO)CC2)cc1,test_scaffolds
O=C(CO)N1CCN(Cc2cccc(F)c2F)CC1,test_scaffolds
CC(C(=O)Nc1cccc2ncccc12)N1CCN(C(=O)CO)CC1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)C(C)N1CCN(C(=O)CO)CC1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1cccc(C(F)(F)F)c1,test_scaffolds
CN(C(=O)CN1CCN(C(=O)CO)CC1)c1ccccc1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1ccc(F)c(F)c1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1ccccc1C(F)(F)F,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)CN1CCN(C(=O)CO)CC1,test_scaffolds
CC(C(=O)Nc1cccc(Cl)c1)N1CCN(C(=O)CO)CC1,test_scaffolds
CC(C(=O)Nc1ccccc1Cl)N1CCN(C(=O)CO)CC1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1cc(Cl)ccc1F,test_scaffolds
CC(C(=O)N(CCC#N)c1ccccc1)N1CCN(C(=O)CO)CC1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1ccccc1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1ccc(F)cc1Cl,test_scaffolds
CCc1cccc(CC)c1NC(=O)CN1CCN(C(=O)CO)CC1,test_scaffolds
CC(C(=O)Nc1cccc(C#N)c1)N1CCN(C(=O)CO)CC1,test_scaffolds
Cc1ccc(F)cc1NC(=O)C(C)N1CCN(C(=O)CO)CC1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)NCc1cccs1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)CN2CCN(C(=O)CO)CC2)cc1,test_scaffolds
CCCn1nnnc1CN1CCN(C(=O)CO)CC1,test_scaffolds
COC(=O)C(c1ccc(F)cc1)N1CCN(C(=O)CO)CC1,test_scaffolds
Cc1cccc(C(C)N2CCN(C(=O)CO)CC2)c1,test_scaffolds
NC(=O)c1ccc(CN2CCN(C(=O)CO)CC2)cc1,test_scaffolds
O=C(CO)N1CCN(Cc2ccccc2Cl)CC1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(C(=O)CO)CC2)c(C)c1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(C(=O)CO)CC2)cc1Cl,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1ccc(Cl)cc1,test_scaffolds
COC(=O)c1cccc(CN2CCN(C(=O)CO)CC2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)C(C)N1CCN(C(=O)CO)CC1,test_scaffolds
Cc1ccc(C)c(NC(=O)C(C)N2CCN(C(=O)CO)CC2)c1,test_scaffolds
CC(C(=O)Nc1ccccc1C#N)N1CCN(C(=O)CO)CC1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)CN1CCN(C(=O)CO)CC1,test_scaffolds
COC(=O)c1ccc(CN2CCN(C(=O)CO)CC2)cc1,test_scaffolds
CCN(CC)C(=O)C(c1ccccc1)N1CCN(C(=O)CO)CC1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)C(C)N1CCN(C(=O)CO)CC1,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCN(C(=O)CO)CC2)c(C)c1,test_scaffolds
Cc1oc(NC(=O)CN2CCN(C(=O)CO)CC2)c(C#N)c1C,test_scaffolds
CC(C(=O)Nc1ccc(F)c(F)c1)N1CCN(C(=O)CO)CC1,test_scaffolds
O=C(CO)N1CCN(Cc2nc(-c3cccnc3)no2)CC1,test_scaffolds
Cc1ccsc1CNC(=O)CN1CCN(C(=O)CO)CC1,test_scaffolds
O=C(CO)N1CCN(Cc2ccc(OCc3ccccn3)cc2)CC1,test_scaffolds
CN(C)c1ccccc1CN1CCN(C(=O)CO)CC1,test_scaffolds
Cc1ccccc1NC(=O)C(C)N1CCN(C(=O)CO)CC1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1ccc(F)c(Cl)c1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1ccccc1Cl,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(C(=O)CO)CC2)cc1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1ccc(F)cc1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1cccc(Cl)c1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1ccc(Cl)cc1Cl,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1ccc(F)cc1F,test_scaffolds
Cc1cccc(NC(=O)CN2CCN(C(=O)CO)CC2)c1C,test_scaffolds
CC(c1nc(-c2cccnc2)no1)N1CCN(C(=O)CO)CC1,test_scaffolds
Cc1cc(C)c(NC(=O)CN2CCN(C(=O)CO)CC2)c(Cl)c1,test_scaffolds
CC(=O)c1c(C)cc(C)c(CN2CCN(C(=O)CO)CC2)c1C,test_scaffolds
CCc1ccc(NC(=O)C(C)N2CCN(C(=O)CO)CC2)cc1,test_scaffolds
O=C(CO)N1CCN(Cc2cc(Cl)ccc2Cl)CC1,test_scaffolds
Cc1oc(NC(=O)C(C)N2CCN(C(=O)CO)CC2)c(C#N)c1C,test_scaffolds
O=C(CO)N1CCN(Cc2cnn(-c3ccccc3)n2)CC1,test_scaffolds
Cn1ccnc1COc1ccc(CN2CCN(C(=O)CO)CC2)cc1,test_scaffolds
N#Cc1ccc(NC(=O)CN2CCN(C(=O)CO)CC2)cc1Cl,test_scaffolds
Cc1cccc(NC(=O)CN2CCN(C(=O)CO)CC2)c1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(C(=O)CO)CC2)c(Cl)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)CN1CCN(C(=O)CO)CC1,test_scaffolds
O=C(CO)N1CCN(CC(=O)N2CCCc3ccccc32)CC1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1cc(F)ccc1F,test_scaffolds
CC(C(=O)NCc1cccs1)N1CCN(C(=O)CO)CC1,test_scaffolds
Cc1ccc(NC(=O)C(C)N2CCN(C(=O)CO)CC2)cc1F,test_scaffolds
N#Cc1ccc(Cl)cc1NC(=O)CN1CCN(C(=O)CO)CC1,test_scaffolds
CC(C(=O)N1CCCc2ccccc21)N1CCN(C(=O)CO)CC1,test_scaffolds
N#Cc1cccc(NC(=O)CN2CCN(C(=O)CO)CC2)c1,test_scaffolds
Cc1cc(C)cc(NC(=O)CN2CCN(C(=O)CO)CC2)c1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
CC(=O)Nc1cccc(CN2CCN(C(=O)CO)CC2)c1,test_scaffolds
COc1cc(CN2CCN(C(=O)CO)CC2)ccc1SC,test_scaffolds
Cc1ccc(N2CCCC(N3CCN(C(=O)CO)CC3)C2=O)cc1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)CN1CCN(C(=O)CO)CC1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1cccc(Cl)c1Cl,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1cc(Cl)ccc1Cl,test_scaffolds
Cc1cc(C)c(NC(=O)CN2CCN(C(=O)CO)CC2)c(C)c1,test_scaffolds
COc1ccc(-c2cnc(CN3CCN(C(=O)CO)CC3)o2)cc1,test_scaffolds
O=C(CO)N1CCN(C2CCCN(c3ccccc3)C2=O)CC1,test_scaffolds
COc1ccc(CN2CCN(C(=O)CO)CC2)cc1F,test_scaffolds
CC(C(=O)Nc1ccc(F)cc1F)N1CCN(C(=O)CO)CC1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)CN1CCN(C(=O)CO)CC1,test_scaffolds
Cc1ccc(C)c(NC(=O)CN2CCN(C(=O)CO)CC2)c1,test_scaffolds
NC(=O)c1cccc(CN2CCN(C(=O)CO)CC2)c1,test_scaffolds
N#Cc1cc(F)ccc1CN1CCN(C(=O)CO)CC1,test_scaffolds
CC(C)CNC(=O)c1cccc(CN2CCN(C(=O)CO)CC2)c1,test_scaffolds
O=C(CO)N1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1,test_scaffolds
O=C(CO)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1c(Cl)cccc1Cl,test_scaffolds
CCN(C(=O)CN1CCN(C(=O)CO)CC1)c1ccccc1,test_scaffolds
CC(C(=O)Nc1ccc(Cl)cc1)N1CCN(C(=O)CO)CC1,test_scaffolds
CCc1ccccc1NC(=O)CN1CCN(C(=O)CO)CC1,test_scaffolds
CC(NC(=O)CN1CCN(C(=O)CO)CC1)c1cccs1,test_scaffolds
CC(C(=O)Nc1cc(F)ccc1F)N1CCN(C(=O)CO)CC1,test_scaffolds
Cc1ccc(NC(=O)CN2CCN(C(=O)CO)CC2)cc1C,test_scaffolds
CC(C(=O)Nc1cccc(F)c1)N1CCN(C(=O)CO)CC1,test_scaffolds
NC(=O)C(c1ccccc1)N1CCN(C(=O)CO)CC1,test_scaffolds
O=C(CO)N1CCN(Cc2ccc(F)cc2Br)CC1,test_scaffolds
CNC(=O)c1ccc(CN2CCN(C(=O)CO)CC2)cc1,test_scaffolds
Cc1ccccc1NC(=O)CN1CCN(C(=O)CO)CC1,test_scaffolds
O=C(CN1CCN(C(=O)CO)CC1)Nc1ccccc1F,test_scaffolds
COc1cc(F)cc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
Cc1cc(C(=O)NCC(=O)NCc2nc(C)sc2C)c(C)o1,test_scaffolds
Cc1nc(CNC(=O)CNC(=O)c2ccoc2C)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)c(C)s1,test_scaffolds
O=c1oc2cccnc2n1CCN1CCN(c2ccc(O)cc2)CC1,test_scaffolds
COC(=O)c1cccc(OC)c1OC(=O)C1CCC(F)(F)CC1,test_scaffolds
COc1ccc(C(=O)NCc2nc(C)sc2C)cc1OCCO,test_scaffolds
Cc1nc(CNC(=O)c2cc(S(N)(=O)=O)ccc2F)c(C)s1,test_scaffolds
CC(C)(C)n1cc(C#N)cc1NC(=O)C1CCC(F)(F)CC1,test_scaffolds
COc1ccc(OCC(=O)Nc2cc(-c3ncco3)ccc2C)cc1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1ccc(C(N)=O)cc1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
Cc1csc(C2CN(CCn3c(=O)oc4cccnc43)CCO2)n1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1c(F)cc(C#N)cc1F,test_scaffolds
COc1ccccc1OCC(=O)Nc1cc(-c2ncco2)ccc1C,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1cccc(C#N)c1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Nc2cc(-c3ncco3)ccc2C)c1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2cc(-c3ncco3)ccc2C)c1,test_scaffolds
O=c1oc2cccnc2n1CCN1CCOC(c2nccs2)C1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1cc(-c2ccncc2)on1,test_scaffolds
COCc1cccc(C(=O)Nc2cc(-c3ncco3)ccc2C)c1,test_scaffolds
COc1cccc(OCC(=O)Nc2cc(-c3ncco3)ccc2C)c1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)C(C)Oc1ccccc1C#N,test_scaffolds
O=C(c1ccc(Br)cc1-n1cncn1)N1CC2CCC1C2,test_scaffolds
C=CCOc1ccc(CNC2CCCNC2=O)cc1OC,test_scaffolds
COc1cc(CNC2CCCNC2=O)ccc1SC,test_scaffolds
COc1ccc(CC(=O)NC(C#N)c2ccccc2OC)c(Cl)c1,test_scaffolds
COc1ccc(CCNC(=O)C2CCOC2)c(Cl)c1,test_scaffolds
O=C1CCC(C(=O)Nc2ccn(-c3ccc(Cl)cc3Cl)n2)N1,test_scaffolds
CNC(=O)C(NC(=O)Cc1ccc(C)c(O)c1)c1ccc(F)c(F)c1,test_scaffolds
COc1ccc(CNc2cccc(C(=O)NC3CC3)c2)c(OC)c1,test_scaffolds
COc1ccc(C2=CCN(C(=O)C3CNC(=O)N3)CC2)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(COC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCCNC(=O)c1cccnc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(NC(C)=O)c1,test_scaffolds
CCCC(=O)Nc1cccc(CNC(=O)Nc2c(C)noc2CC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(C(F)(F)F)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)N1CCNC(=O)CC1c1ccccc1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1cc(C)c(OC)c(C)c1,test_scaffolds
COC(=O)c1sc(NC(=O)c2ccc(C)s2)nc1C1CC1,test_scaffolds
COC(=O)c1sc(NC(=O)CCc2ccc(F)cc2)nc1C1CC1,test_scaffolds
CCc1nc(C(C)NC(=O)Nc2c(C)noc2CC)cs1,test_scaffolds
COC(=O)c1sc(NC(=O)CCc2cccnc2)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(-c2cccnc2)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)N1CCC(OCC2CCCC2)CC1,test_scaffolds
CCc1onc(C)c1NC(=O)N(CC)Cc1ccccn1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(C)cc1SC,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(C(=O)OC)c1,test_scaffolds
COC(=O)c1sc(NC(=O)C2COc3ccccc32)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ncccc1F,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(OC(F)F)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)N1CCN(CC(=O)NC2CC2)CC1,test_scaffolds
COC(=O)c1sc(NC(=O)c2cccc(C)n2)nc1C1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(C#N)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)c1ccc(OC)cc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)C(C)c1ccccc1F,test_scaffolds
CCc1onc(C)c1NC(=O)NCCNC(=O)c1ccc(F)cc1,test_scaffolds
CCOc1ccccc1CN(C)C(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccccc1OCC1CC1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(CC(C)C)c1ccccc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(C)cc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)N(CC(C)C)C1CC1,test_scaffolds
CCOc1cccc(CNC(=O)Nc2c(C)noc2CC)c1,test_scaffolds
CCCOc1ccc(CNC(=O)Nc2c(C)noc2CC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1csc(C(C)(C)C)n1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(OC)c(C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(F)cc1Cl,test_scaffolds
COc1ccc(CCc2nc(-c3cnccn3)no2)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)N1CCC(c2cnn(CC)c2)CC1,test_scaffolds
CCc1onc(C)c1NC(=O)N(Cc1ccccc1)CC(F)F,test_scaffolds
CCc1onc(C)c1NC(=O)N1CC(=O)NC2CCCCC21,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)c1ccc(F)cc1F,test_scaffolds
CCc1onc(C)c1NC(=O)NC(CC(C)C)c1ccccc1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)c1ccc(OC(F)F)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(OC)c1OC,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(OCC(C)C)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(SC)c(OC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)(C)c1ccc2c(c1)OCCO2,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(OCC(F)F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1cc(OC)ccc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)NCCc1nc(C(C)C)no1,test_scaffolds
CCc1onc(C)c1NC(=O)NC1CCCN(c2ccccc2)C1=O,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(OCC(N)=O)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(C)cc1N(C)C,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccccc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccccn1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1cccc(F)c1,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)Cc1ccc(SC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)c1ccccc1Cl,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)c1ccccc1C,test_scaffolds
CCc1onc(C)c1NC(=O)N(C)C(C)c1ccccc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)N(CC)Cc1cccc(C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(-n2ccnc2C)nc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ncc(C)c(OC)c1C,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cccc(COC(C)(C)C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)c1ccc(NC(N)=O)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccccc1C,test_scaffolds
CCc1onc(C)c1NC(=O)NC(CC)c1ccc(OC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)NC1CCCc2occc21,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1ccc(OC)cc1OC,test_scaffolds
C=CCN(Cc1cccc(C#N)c1)C(=O)Nc1c(C)noc1CC,test_scaffolds
CCOc1ccccc1C(CC)NC(=O)Nc1c(C)noc1CC,test_scaffolds
CCc1onc(C)c1NC(=O)N(Cc1ccccc1)C(C)C,test_scaffolds
CCc1onc(C)c1NC(=O)NC(C)(C)c1ccccc1OC,test_scaffolds
CCc1onc(C)c1NC(=O)NCc1cc(C(C)C)no1,test_scaffolds
COc1ccc(N(Cc2cccs2)C(=O)CCn2cccn2)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)N(CC1CCCO1)C1CCCC1,test_scaffolds
CCc1onc(C)c1NC(=O)NC1CCN(c2cccs2)CC1,test_scaffolds
COc1ccc(NC(=O)NC2(CCO)CCCCC2)cc1,test_scaffolds
C=CCCC(NC(=O)Nc1c(C)noc1CC)c1ccccc1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCC(=O)OC2CCCCC2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)N2CCC3(CCC3)C2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)NC2CC(=O)N(C(C)(C)C)C2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)NC2CCC(=O)N(C)C2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)NC(C)Cc2ccc(O)cc2)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc2[nH]ncc2c1,test_scaffolds
CC(=O)c1ccc(NC(=O)NC2CC=CC2)cc1C,test_scaffolds
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2c(C)noc2CC)c1,test_scaffolds
CCCn1cc(NC(=O)Nc2ccc(C(C)=O)c(C)c2)cn1,test_scaffolds
CC(=O)c1ccc(NC(=O)Nc2cnn(CC(C)C)c2)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)CNC(=O)OCc1ccccc1,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2ccc(C(C)=O)c(C)c2)c1C,test_scaffolds
CC(=O)c1ccc(NC(=O)NC(C)C2CCCO2)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)Cn1nnc(-c2ccc(Cl)cc2)n1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(S(=O)(=O)NC)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)N(C)C2CCC2)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(NC(=O)NC(C)C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(NC(C)=O)ccc1O,test_scaffolds
CC(=O)c1ccc(NC(=O)NC2CCCCC2O)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(CNC(N)=O)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(NC(=O)NC(C)C)cc1,test_scaffolds
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2c(C)noc2CC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(Cn2ccnc2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)Nc2cnn(CC(F)F)c2)cc1C,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)c2ccccc21,test_scaffolds
NC(=O)C1CCN(C(=O)c2cccc(Cl)c2Cl)c2ccccc21,test_scaffolds
CCC(=O)Nc1ccc(O)c(C(=O)Nc2c(C)noc2CC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccnc(-n2ccnc2)c1,test_scaffolds
CCOc1cccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1,test_scaffolds
Cc1ccc(F)c(C(=O)N2CCC(C(N)=O)c3ccccc32)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)Nc2cnn(C(C)(C)C)c2)cc1C,test_scaffolds
COCCC1(C(=O)N2CCC(C(N)=O)c3ccccc32)CC1,test_scaffolds
COc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1,test_scaffolds
CCOc1ccccc1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(S(N)(=O)=O)cc(C)c1C,test_scaffolds
CCNS(=O)(=O)c1cccc(C(=O)Nc2c(C)noc2CC)c1,test_scaffolds
CCC(NC(=O)Nc1ccc(C(C)=O)c(C)c1)c1c(C)noc1C,test_scaffolds
Cc1cc(C(=O)N2CCC(C(N)=O)c3ccccc32)ccc1Cl,test_scaffolds
Cc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCCc2nc[nH]n2)cc1C,test_scaffolds
C=CCOc1ccc(C(=O)Nc2c(C)noc2CC)cc1OC,test_scaffolds
NC(=O)C1CCN(C(=O)c2cc(Cl)ccc2F)c2ccccc21,test_scaffolds
COc1cc(CCNC(=O)Nc2ccc(C(C)=O)c(C)c2)ccc1O,test_scaffolds
CCN(C)c1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCCOc2ccc(C#N)cc2)cc1C,test_scaffolds
NC(=O)C1CCN(C(=O)C2CSc3ccccc32)c2ccccc21,test_scaffolds
CC(=O)c1ccc(NC(=O)NCC(O)c2ccccc2C)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc2c(cc1F)NC(=O)CC2,test_scaffolds
NC(=O)C1CCN(C(=O)c2cc(Cl)cc(Cl)c2)c2ccccc21,test_scaffolds
COc1cccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1OC,test_scaffolds
CC(=O)c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)NCCc2cccc(O)c2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1C,test_scaffolds
CNC(=O)c1cccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1,test_scaffolds
CC1(C)C(C(=O)N2CCC(C(N)=O)c3ccccc32)C1(C)C,test_scaffolds
COc1ccc(C(O)CNC(=O)Nc2ccc(C(C)=O)c(C)c2)cc1,test_scaffolds
Cc1cc(C(=O)N2CCC(C(N)=O)c3ccccc32)c(Cl)cc1F,test_scaffolds
CCc1ccccc1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
Cc1cccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1Cl,test_scaffolds
N#Cc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)c2cc(Cl)ccc2Cl)c2ccccc21,test_scaffolds
CCc1onc(C)c1NC(=O)CNC(=O)c1cccs1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(S(=O)(=O)NC)c1,test_scaffolds
CC(C)=CC1C(C(=O)N2CCC(C(N)=O)c3ccccc32)C1(C)C,test_scaffolds
CC(=O)c1ccc(NC(=O)NCC2(C)CCCO2)cc1C,test_scaffolds
CCOc1c(F)cccc1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
CN(C)c1cccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1,test_scaffolds
Cc1cccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1C,test_scaffolds
NC(=O)C1CCN(C(=O)CCCOc2ccccc2)c2ccccc21,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1,test_scaffolds
CC1(C(=O)N2CCC(C(N)=O)c3ccccc32)CC1(Cl)Cl,test_scaffolds
CCCOC1CCCN(C(=O)Nc2ccc(C(C)=O)c(C)c2)CC1,test_scaffolds
CCc1onc(C)c1NC(=O)c1n[nH]c2ccc(C)cc12,test_scaffolds
COc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c(C)c1,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccccc2OC(F)F)c2ccccc21,test_scaffolds
NC(=O)C1CCN(C(=O)c2cc(F)ccc2F)c2ccccc21,test_scaffolds
CCc1onc(C)c1NC(=O)c1cn(-c2ccc(Cl)cc2)nc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)NC2(C)CCC2)cc1C,test_scaffolds
CC(C)Oc1ccccc1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
CCc1onc(C)c1NC(=O)c1n[nH]c2ccccc12,test_scaffolds
Cc1cc(C(=O)N2CCC(C(N)=O)c3ccccc32)c(F)cc1F,test_scaffolds
COc1ccccc1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
CCOc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(-c2ccco2)[nH]n1,test_scaffolds
CCNS(=O)(=O)c1ccc(C(=O)Nc2c(C)noc2CC)cc1,test_scaffolds
CCC1(NC(=O)Nc2ccc(C(C)=O)c(C)c2)CCC1,test_scaffolds
NC(=O)C1CCN(C(=O)Cn2ccc3ccccc32)c2ccccc21,test_scaffolds
NC(=O)C1CCN(C(=O)c2cccc(F)c2F)c2ccccc21,test_scaffolds
CCC(OC1CCCC1)C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccc(F)c(F)c2F)c2ccccc21,test_scaffolds
CCc1onc(C)c1NC(=O)c1cnn2c(-c3ccccc3)ccnc12,test_scaffolds
CCOc1cc(C(=O)N2CCC(C(N)=O)c3ccccc32)ccc1C,test_scaffolds
COc1cccc(OCCNC(=O)Nc2ccc(C(C)=O)c(C)c2)c1,test_scaffolds
N#Cc1cccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1,test_scaffolds
COc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c(F)c1,test_scaffolds
C=CCOc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(OC(C)C)c(OC)c1,test_scaffolds
CCc1onc(C)c1NC(=O)C(C)NC(=O)c1cccs1,test_scaffolds
NC(=O)C1CCN(C(=O)c2c(F)cccc2Cl)c2ccccc21,test_scaffolds
CC(C)c1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1,test_scaffolds
COc1cccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(S(C)=O)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)N2CCC3(C2)OCCO3)cc1C,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(OCC(N)=O)cc1,test_scaffolds
COc1c(NC(=O)Nc2ccc(C(C)=O)c(C)c2)c(C)nn1C,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1ccc(C(C)=O)c(C)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)NC2CCCCC2C(N)=O)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)N2CCOC(C3CCCO3)C2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)NCc2ccn(C3CCCC3)n2)cc1C,test_scaffolds
CCCCn1ncc(NC(=O)Nc2ccc(C(C)=O)c(C)c2)c1C,test_scaffolds
NC(=O)C1CCN(C(=O)c2cccc(F)c2)c2ccccc21,test_scaffolds
CCc1onc(C)c1NC(=O)CNC(=O)CC1CCCCC1,test_scaffolds
CCc1onc(C)c1NC(=O)C(C)NC(=O)CC1CCCCC1,test_scaffolds
CC(=O)c1ccc(NC(=O)N(C)Cc2c(C)noc2C)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)NCc2nc(C)c(C)o2)cc1C,test_scaffolds
COCCn1cc(NC(=O)Nc2ccc(C(C)=O)c(C)c2)cn1,test_scaffolds
NC(=O)C1CCN(C(=O)C2OCCc3ccccc32)c2ccccc21,test_scaffolds
NC(=O)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)c2ccccc21,test_scaffolds
NC(=O)C1CCN(C(=O)c2c(F)cccc2F)c2ccccc21,test_scaffolds
COc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1F,test_scaffolds
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2c(C)noc2CC)c1,test_scaffolds
COc1cc(Cl)ccc1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
NC(=O)C1CCN(C(=O)Cc2c[nH]c3ncccc23)c2ccccc21,test_scaffolds
COC1CCCCC1NC(=O)Nc1ccc(C(C)=O)c(C)c1,test_scaffolds
COc1ccc(F)c(C(=O)N2CCC(C(N)=O)c3ccccc32)c1F,test_scaffolds
NC(=O)C1CCN(C(=O)c2cccc(-n3ccnn3)c2)c2ccccc21,test_scaffolds
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2c(C)noc2CC)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)c2ccccc21,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21,test_scaffolds
CC(=O)c1ccc(NC(=O)NC2CCCC(C(N)=O)C2)cc1C,test_scaffolds
CNC(=O)C1CCCCC1NC(=O)Nc1ccc(C(C)=O)c(C)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)NC2CCC(OC(C)C)CC2)cc1C,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccc(OC(F)F)cc2)c2ccccc21,test_scaffolds
N#Cc1cc(F)c(C(=O)N2CCC(C(N)=O)c3ccccc32)c(F)c1,test_scaffolds
NC(=O)C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21,test_scaffolds
COc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c(OC)c1,test_scaffolds
Cc1cccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1,test_scaffolds
COC(CNC(=O)Nc1ccc(C(C)=O)c(C)c1)c1ccc(F)cc1,test_scaffolds
COc1cccc(Cl)c1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
COCCn1nc(C)c(NC(=O)Nc2ccc(C(C)=O)c(C)c2)c1C,test_scaffolds
COc1ccc(-c2n[nH]cc2CNc2cccc(F)c2F)cc1,test_scaffolds
COc1ccc(-c2nn(CC(=O)NC3CC3)c(=O)c3ccccc23)cc1,test_scaffolds
O=C(NCc1csc(=O)[nH]1)c1ccnc(OC2CCCCC2)c1,test_scaffolds
CCc1nn(C)c(OC)c1CNC(=O)Cc1cccc(O)c1,test_scaffolds
CCC(NC(=O)Nc1ccc(C(C)=O)c(C)c1)C1CCCO1,test_scaffolds
COc1cc(C(=O)N2CCC(C(N)=O)c3ccccc32)ccc1Cl,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2Cl)c2ccccc21,test_scaffolds
CC(=O)c1ccc(NC(=O)NCCOc2ccccc2)cc1C,test_scaffolds
NC(=O)C1CCN(C(=O)C2CC2(Cl)Cl)c2ccccc21,test_scaffolds
COc1cc(C(=O)N2CCC(C(N)=O)c3ccccc32)ccc1C,test_scaffolds
NC(=O)C1CCN(C(=O)c2coc(-c3ccccc3)n2)c2ccccc21,test_scaffolds
Cc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c(C)c1,test_scaffolds
NC(=O)C1CCN(C(=O)c2cc(F)cc(F)c2)c2ccccc21,test_scaffolds
COc1ccc(OC)c(C(=O)N2CCC(C(N)=O)c3ccccc32)c1,test_scaffolds
COCc1cccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1,test_scaffolds
CCCOc1cccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1,test_scaffolds
Cc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1Cl,test_scaffolds
CC(=O)c1ccc(NC(=O)NC2C3CCOC3C2(C)C)cc1C,test_scaffolds
Cc1cc(F)ccc1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
Cc1cc(C#N)ccc1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
NC(=O)C1CCN(C(=O)c2cccc(OC(F)F)c2)c2ccccc21,test_scaffolds
CC(=O)c1ccc(NC(=O)NCC2CCCO2)cc1C,test_scaffolds
CCC(CC)c1cc(C(=O)N2CCC(C(N)=O)c3ccccc32)on1,test_scaffolds
CC(=O)c1ccc(NC(=O)N(CC(C)C)C2CC2)cc1C,test_scaffolds
NC(=O)C1CCN(C(=O)c2cccc(Cl)c2F)c2ccccc21,test_scaffolds
Cc1ccc2cc(C(=O)N3CCC(C(N)=O)c4ccccc43)ccc2n1,test_scaffolds
Cc1ccccc1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
Cc1ccc(F)cc1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
CC(=O)c1ccc(NC(=O)N2CCCC2C2CCC2)cc1C,test_scaffolds
NC(=O)C1CCN(C(=O)CC2=CCCCC2)c2ccccc21,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccccc2)c2ccccc21,test_scaffolds
COc1cc(OC)cc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1,test_scaffolds
Cc1cc(C)cc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1,test_scaffolds
Cc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1C,test_scaffolds
COc1ccc(Cl)cc1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccc(F)c(F)c2)c2ccccc21,test_scaffolds
Cc1cc(F)c(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1F,test_scaffolds
COc1ccc(NC(=O)NC2CC=CC2)cc1OCC(F)(F)F,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccccc2Cl)c2ccccc21,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccccc2F)c2ccccc21,test_scaffolds
CCc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1,test_scaffolds
CSc1ccc(C)c(C(=O)N2CCC(C(N)=O)c3ccccc32)c1,test_scaffolds
COC(=O)c1cccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1,test_scaffolds
COc1ccc(C(=O)Nc2cccc3c2CN(c2ccccn2)C3)cn1,test_scaffolds
CC(=O)c1ccc(NC(=O)NC(C)Cn2cncn2)cc1C,test_scaffolds
CC(=O)Nc1cccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)NC(C)c2c(C)noc2C)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)NCCOCc2ccccc2)cc1C,test_scaffolds
CC(=O)c1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCc2cc(=O)[nH]c3ccccc23)cc1C,test_scaffolds
NC(=O)C1CCN(C(=O)c2cccc(Cl)c2)c2ccccc21,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccccc2-n2cnnn2)c2ccccc21,test_scaffolds
CC(=O)c1ccc(NC(=O)N(C)CC2CCCO2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)Nc2c[nH]nc2C)cc1C,test_scaffolds
CCC(C)c1cc(C(=O)N2CCC(C(N)=O)c3ccccc32)on1,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccc(F)cc2)c2ccccc21,test_scaffolds
COC(=O)C1CCC(NC(=O)Nc2ccc(C(C)=O)c(C)c2)CC1,test_scaffolds
CC(C)Cc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)N(CCO)CCc2ccccc2)cc1C,test_scaffolds
Cc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1F,test_scaffolds
Cc1cc(C(=O)N2CCC(C(N)=O)c3ccccc32)on1,test_scaffolds
CC(=O)c1ccc(NC(=O)N2CCCCCC2)cc1C,test_scaffolds
CCOC(=O)C1CCC(NC(=O)Nc2ccc(C(C)=O)c(C)c2)CC1,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccn(-c3ccccc3)n2)c2ccccc21,test_scaffolds
COCc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)NC(C)CC(O)c2ccco2)cc1C,test_scaffolds
C#CCOc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)N2CCC(C(N)=O)c3ccccc32)c1,test_scaffolds
CSc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccc(Cl)cc2F)c2ccccc21,test_scaffolds
COc1ccc(F)cc1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
COCc1ccccc1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
C#CCN1CCC(C(=O)N2CCC(C(N)=O)c3ccccc32)CC1,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccc3ncccc3c2)c2ccccc21,test_scaffolds
N#Cc1ccccc1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
NC(=O)C1CCN(C(=O)c2cc(F)c(F)cc2F)c2ccccc21,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)c2ccccc21,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1,test_scaffolds
CC1CC1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
Cc1cn(CC(=O)N2CCC(C(N)=O)c3ccccc32)c2ccccc12,test_scaffolds
COCc1cc(C(=O)N2CCC(C(N)=O)c3ccccc32)ccc1F,test_scaffolds
CC1(C)CC1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccc(F)cc2Cl)c2ccccc21,test_scaffolds
CCCc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1,test_scaffolds
Cc1cc(C(=O)N2CCC(C(N)=O)c3ccccc32)ccc1F,test_scaffolds
NC(=O)C1CCN(C(=O)c2c(F)cc(F)cc2F)c2ccccc21,test_scaffolds
Cc1cc(Cl)ccc1C(=O)N1CCC(C(N)=O)c2ccccc21,test_scaffolds
CN(C)c1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)c(F)c1,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccc(F)cc2F)c2ccccc21,test_scaffolds
COc1ccc(C(=O)N2CCC(C(N)=O)c3ccccc32)cc1OC,test_scaffolds
NC(=O)C1CCN(C(=O)c2cc(F)c(F)c(F)c2)c2ccccc21,test_scaffolds
NC(=O)C1CCN(C(=O)c2ccc(F)c(Cl)c2)c2ccccc21,test_scaffolds
CCCC1CN(C(=O)c2occc2COc2ccccc2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(C)nn2CC)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(C(C)=O)cn2C)CCO1,test_scaffolds
CCCC1CN(C(=O)CCc2c(C)nc3nc(N)nn3c2C)CCO1,test_scaffolds
CCCC1CN(C(=O)CN2C(=O)C(C)Oc3ccccc32)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(CC)n[nH]2)CCO1,test_scaffolds
CCCC1CN(C(=O)CCCOc2ccccc2F)CCO1,test_scaffolds
CCCC1CN(C(=O)CCCOc2ccc(F)cc2F)CCO1,test_scaffolds
CCCC1CN(C(=O)c2sccc2SC)CCO1,test_scaffolds
CCCC1CN(C(=O)Cc2coc(-c3ccc(F)cc3)n2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(C(N)=O)c[nH]2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2ccnn2C(CC)CC)CCO1,test_scaffolds
CCCC1CN(C(=O)CCn2ccc3ccccc32)CCO1,test_scaffolds
CCCC1CN(C(=O)c2[nH]c(C)c(C(C)=O)c2C)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cccc3ccccc23)CCO1,test_scaffolds
CCCC1CN(C(=O)c2ccc(COC)o2)CCO1,test_scaffolds
CCCc1cc(C(=O)N2CCOC(CCC)C2)[nH]n1,test_scaffolds
CCCC1CN(C(=O)c2ccc(CNC(C)=O)s2)CCO1,test_scaffolds
CCCC1CN(C(=O)C(C)NC(=O)c2ccoc2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cnn(Cc3ccccc3)c2C)CCO1,test_scaffolds
CCCC1CN(C(=O)CCCc2nc(C(C)C)no2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2[nH]ncc2Br)CCO1,test_scaffolds
CCCC1CN(C(=O)Cc2csc(C(C)OCC)n2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2ccc(-c3nnc(C)o3)cc2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(C)c(C)o2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(C)c(CC)o2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2[nH]c(C)c(C(C)=O)c2C(C)C)CCO1,test_scaffolds
COc1cccc(CNc2ccc3nc4n(c(=O)c3c2)CCC4)c1,test_scaffolds
CCCC1CN(C(=O)CCCOc2cccc(F)c2)CCO1,test_scaffolds
CCCC1CN(C(=O)CCCOc2ccccc2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2ccc(N3CCCC3=O)cc2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2sccc2Br)CCO1,test_scaffolds
CCCC1CN(C(=O)C2CCN(S(C)(=O)=O)CC2)CCO1,test_scaffolds
CCCC1CN(C(=O)C2(c3ccc(F)cc3)CC2)CCO1,test_scaffolds
CCCC1CN(C(=O)C2CCN(C(=O)N(C)C)CC2)CCO1,test_scaffolds
CCCC1CN(C(=O)CCc2nc(-c3ncccn3)no2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2sccc2OC)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(C(C)=O)cs2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2sccc2OC(F)F)CCO1,test_scaffolds
CCCC1CN(C(=O)c2sccc2S(=O)(=O)N(C)C)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(S(N)(=O)=O)c(C)o2)CCO1,test_scaffolds
CCCC1CN(C(=O)CNC(=O)c2cc3ccccc3[nH]2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(C(C)C)nn2C)CCO1,test_scaffolds
CCCC1CN(C(=O)c2[nH]c(C)c(C(N)=O)c2CC)CCO1,test_scaffolds
CCCC1CN(C(=O)c2oc(CC)cc2C)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cccc(=O)n2C)CCO1,test_scaffolds
CCCC1CN(C(=O)Cc2csc(C)n2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(C)c(C)s2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2[nH]c(C)c(C(=O)OCC)c2C)CCO1,test_scaffolds
CCCC1CN(C(=O)c2[nH]c(C)c(C(=O)OC)c2C)CCO1,test_scaffolds
CCCC1CN(C(=O)Cc2coc(-c3ccccc3)n2)CCO1,test_scaffolds
CCCC1CN(C(=O)CCn2c(C)csc2=O)CCO1,test_scaffolds
CCCC1CN(C(=O)c2ccc(C(=O)OC)s2)CCO1,test_scaffolds
CCCC1CN(C(=O)C2CCN(C(=O)C(C)C)CC2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cccc(OCc3cccnc3)c2)CCO1,test_scaffolds
CCCC1CN(C(=O)Cc2csc(NC(=O)C(C)C)n2)CCO1,test_scaffolds
CCCC1CN(C(=O)COc2cccc(N3CCCC3=O)c2)CCO1,test_scaffolds
COc1cccc(Cl)c1C(=O)NCC(O)Cc1ccccc1,test_scaffolds
COc1cccc(OC)c1CC(=O)NC(C#N)c1ccc(F)cc1F,test_scaffolds
COc1cccc(OC)c1CC(=O)NC(C#N)c1cccc(Cl)c1,test_scaffolds
COc1cccc(Br)c1OC(=O)c1ccncc1,test_scaffolds
CCCC1CN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2[nH]c(CC)c(C(=O)OC)c2C)CCO1,test_scaffolds
CCCC1CN(C(=O)c2c[nH]c3ccccc3c2=O)CCO1,test_scaffolds
CCCC1CN(C(=O)Cc2ccc(-n3cccn3)cc2)CCO1,test_scaffolds
CCCC1CN(C(=O)C2CCN(C(=O)N(CC)CC)CC2)CCO1,test_scaffolds
COc1cccc2c1OCC(NC1CCN(CC(F)(F)F)C1)C2,test_scaffolds
CCCC1CN(C(=O)c2cccc3c2OCO3)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(Br)cn2C(C)C)CCO1,test_scaffolds
C#CCN1CCC(C(=O)N2CCOC(CCC)C2)CC1,test_scaffolds
COc1ccccc1C(=O)N1CCC(Cn2ccnn2)CC1,test_scaffolds
CCCC1CN(C(=O)C2CCN(C(=O)OCC(C)C)CC2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2sccc2SC(F)F)CCO1,test_scaffolds
CCCC1CN(C(=O)C2(c3ccccc3F)CC2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2sc(C)cc2OC)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(-c3cccc(OC)c3)n[nH]2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2ccc(CNS(C)(=O)=O)o2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2ccc(N3CCCCC3)cc2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2[nH]c(C)cc2C)CCO1,test_scaffolds
CCCC1CN(C(=O)c2[nH]nc(C(C)C)c2Br)CCO1,test_scaffolds
CCCC1CN(C(=O)C2(c3ccccc3)CC2)CCO1,test_scaffolds
CCCC1CN(C(=O)C(NC(=O)Nc2ccccc2)C(C)C)CCO1,test_scaffolds
CCCC1CN(C(=O)C2CCN(CC(F)(F)F)CC2)CCO1,test_scaffolds
CCCC1CN(C(=O)CNC(=O)Nc2cccc(C)c2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(-c3ccccc3OC)n[nH]2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(CC(C)C)n[nH]2)CCO1,test_scaffolds
CCCC1CN(C(=O)C(C)NC(=O)Nc2ccccc2)CCO1,test_scaffolds
CCCC1CN(C(=O)CCCc2nc(C(C)(C)C)no2)CCO1,test_scaffolds
CCCC1CN(C(=O)CCCc2nc(C)no2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2sccc2CC)CCO1,test_scaffolds
CCCC1CN(C(=O)Cc2csc(C(C)(C)C)n2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2sccc2C#N)CCO1,test_scaffolds
CCCC1CN(C(=O)c2occc2Br)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(-c3ccc(OC)cc3)n[nH]2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2oc(C)cc2C)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(S(=O)(=O)N(C)C)c(C)o2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cnn(Cc3ccccc3)c2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2sc(NC(=O)C3CC3)cc2C)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(Br)c[nH]2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(C3CC3)nc3ccccc23)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(Cl)c[nH]2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2ccc(CC)o2)CCO1,test_scaffolds
CCCC1CN(C(=O)C2CCN(S(=O)(=O)CC)CC2)CCO1,test_scaffolds
CCCC1CN(C(=O)Cc2csc(C(C)C)n2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2ccc(S(=O)(=O)NC)o2)CCO1,test_scaffolds
CCCc1c(C(=O)N2CCOC(CCC)C2)[nH]c(C)c1C(C)=O,test_scaffolds
CCCC1CN(C(=O)C(C(C)C)N2CC(C)OC(C)C2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(C(N)=O)cs2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2ccc(SC)o2)CCO1,test_scaffolds
CCCC1CN(C(=O)Cc2csc(-c3cnccn3)n2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2ccnn2C(C)C)CCO1,test_scaffolds
CCCC1CN(C(=O)CCSc2nc(C)n[nH]2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(C(N)=O)cn2C)CCO1,test_scaffolds
CCCC1CN(C(=O)C2CCN(C(C)=O)CC2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)CCO1,test_scaffolds
CCCC1CN(C(=O)c2ccc(C)s2)CCO1,test_scaffolds
CCCC1CN(C(=O)Cc2nc(-c3ccccc3)oc2C)CCO1,test_scaffolds
CCCc1c(C(=O)N2CCOC(CCC)C2)[nH]c(C)c1C(=O)OC,test_scaffolds
CCCC1CN(C(=O)c2cc(C(C)(C)C)nn2C)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(-c3ccc(C)cc3)n[nH]2)CCO1,test_scaffolds
CCCC1CN(C(=O)CCCOc2ccc(F)cc2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cnn(Cc3ccccc3Cl)c2)CCO1,test_scaffolds
CCCC1CN(C(=O)C2CCN(C(=O)C(C)(C)C)CC2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cnn(Cc3ccccc3)c2CC)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(C(C)(C)C)n[nH]2)CCO1,test_scaffolds
CCCC1CN(C(=O)CCc2nc(-c3ccco3)no2)CCO1,test_scaffolds
CCCC1CN(C(=O)CCc2nc(-c3ccccn3)no2)CCO1,test_scaffolds
CCCC1CN(C(=O)Cn2nc(C)c(Cl)c2C)CCO1,test_scaffolds
CCCC1CN(C(=O)C2(c3ccc(C)c(OC)c3)CC2)CCO1,test_scaffolds
CCCC1CN(C(=O)C(c2ccccc2)N2CCCCC2=O)CCO1,test_scaffolds
CCCC1CN(C(=O)CCn2nc3ccccn3c2=O)CCO1,test_scaffolds
CCCC1CN(C(=O)C2(c3cccc(F)c3)CC2)CCO1,test_scaffolds
CCCC1CN(C(=O)CCn2c(C)c(C)sc2=O)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(C3CC3)nc3ccc(F)cc23)CCO1,test_scaffolds
CCCC1CN(C(=O)c2sccc2C)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(C)nn2C)CCO1,test_scaffolds
CCCC1CN(C(=O)CCc2c(C)nc3ncnn3c2C)CCO1,test_scaffolds
CCCC1CN(C(=O)C2CCCN2C(=O)c2ccco2)CCO1,test_scaffolds
CCCC1CN(C(=O)CCCNC(=O)c2ccsc2)CCO1,test_scaffolds
CCCC1CN(C(=O)C2CCCN2C(=O)Nc2ccccc2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(C(C)C)nn2CC)CCO1,test_scaffolds
CCCC1CN(C(=O)c2[nH]c(C)c(C(C)=O)c2CC)CCO1,test_scaffolds
CCCC(=O)N1CCC(C(=O)N2CCOC(CCC)C2)CC1,test_scaffolds
CCCC1CN(C(=O)Cc2csc(CC)n2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2sc(C)cc2OC(F)F)CCO1,test_scaffolds
CCCC1CN(C(=O)C(C)(C)NC(=O)Nc2ccccc2)CCO1,test_scaffolds
CCCC1CN(C(=O)c2oc(C)nc2C)CCO1,test_scaffolds
CCCC1CN(C(=O)c2cc(OC)cs2)CCO1,test_scaffolds
CCCC1CN(C(=O)C2CCN(c3ccc(C)cc3)C2=O)CCO1,test_scaffolds
CCCC1CN(C(=O)c2ccc(C(=O)OC)o2)CCO1,test_scaffolds
CC(C(=O)NCC1(c2ccc(F)cc2)CCC1)n1cccc1,test_scaffolds
CC(Sc1nnc(N)n1C)C(=O)NCCc1ccc(F)cc1,test_scaffolds
COc1cccnc1NS(=O)(=O)Cc1cccc(F)c1,test_scaffolds
COc1ccnc(N(Cc2ccccc2)CC2(O)CCCC2)n1,test_scaffolds
COc1ccnc(NCc2ccc(CN3CCCC3=O)cc2)n1,test_scaffolds
CS(=O)(=O)N(CC1CCC1)c1cccc(C#N)c1,test_scaffolds
CS(=O)(=O)N(CCOc1ccccc1)Cc1ccccn1,test_scaffolds
CS(=O)(=O)N1CCC(CNc2cncc(Br)c2)CC1,test_scaffolds
Cc1c(CCC(=O)Nc2cccc3cnccc23)cnn1C,test_scaffolds
CCCN(CCO)C(=O)c1nn(-c2ccc(C)cc2)c2c1CCCC2,test_scaffolds
CCCN(CCO)C(=O)c1ccc2c(c1)NC(=O)CCN2C,test_scaffolds
Cc1cc(NC(=O)c2cc(C3CCCCC3)n[nH]2)[nH]n1,test_scaffolds
CC(C)c1cc(NC(=O)C2CCC(F)(F)CC2)[nH]n1,test_scaffolds
Cc1c(CCC(=O)Nc2cc(C(C)C)n[nH]2)cnn1C,test_scaffolds
COCc1nc(C)c(C(=O)n2ncc(C#N)c2N)s1,test_scaffolds
N#Cc1cnn(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)c1N,test_scaffolds
CN1C(=O)CCc2cc(C(=O)n3ncc(C#N)c3N)ccc21,test_scaffolds
CS(=O)(=O)N1CCCCC1c1cc2ccccc2[nH]1,test_scaffolds
CCc1cc(NC(=O)C2CCC(F)(F)CC2)[nH]n1,test_scaffolds
CCc1cc(NC(=O)c2cc(C3CCCCC3)n[nH]2)[nH]n1,test_scaffolds
CCc1cc(NC(=O)CCc2cnn(C)c2C)[nH]n1,test_scaffolds
CCCCc1cc(NC(=O)C2CCC(F)(F)CC2)[nH]n1,test_scaffolds
CCCCc1cc(NC(=O)CCc2cnn(C)c2C)[nH]n1,test_scaffolds
CS(=O)(=O)NCCNc1ccc2cccc(Br)c2n1,test_scaffolds
COCc1nc(C)c(C(=O)NCCCc2cn[nH]c2C)s1,test_scaffolds
CC(C)c1nc(NC(=O)CCCn2cccc2)n(C)n1,test_scaffolds
CCc1[nH]nc(NC(=O)c2sc(COC)nc2C)c1C,test_scaffolds
Cc1ncsc1C(=O)OCc1nnc(-c2ccccc2)n1C,test_scaffolds
Cc1cscc1C(=O)OCc1nnc(-c2ccccc2)n1C,test_scaffolds
Cc1cc(C(=O)OCc2nnc(-c3ccccc3)n2C)c(C)s1,test_scaffolds
Cn1c(COC(=O)C2CC2c2ccco2)nnc1-c1ccccc1,test_scaffolds
CC(CC(=O)OCc1nccn1C)c1ccccc1F,test_scaffolds
Cc1ccc(C)n1-c1c(C(=O)OCc2nccn2C)cnn1C,test_scaffolds
CC(C)(C)C(OC(=O)c1cnc2ccccn2c1=O)C(F)(F)F,test_scaffolds
O=C(CC1(O)CCCCC1)Nc1cccnc1N1CCC(CO)CC1,test_scaffolds
Cc1n[nH]c(C)c1CCOC(=O)C1CCN(c2cnccn2)CC1,test_scaffolds
CC(=CC(=O)OCCc1c(C)n[nH]c1C)c1ccc(F)cc1,test_scaffolds
Cc1n[nH]c(C)c1CCOC(=O)c1cccc(-n2cccn2)c1,test_scaffolds
Cc1cc(C(=O)OCCc2c(C)n[nH]c2C)c(C)o1,test_scaffolds
Cc1n[nH]c(C)c1CCOC(=O)c1ccc2c(c1)CCC2,test_scaffolds
Cc1n[nH]c(C)c1CCOC(=O)C1CC2CCC1C2,test_scaffolds
Cc1n[nH]c(C)c1CCOC(=O)c1c(C)oc(C)c1C,test_scaffolds
Cc1n[nH]c(C)c1CCOC(=O)CCN1C(=O)COc2ccccc21,test_scaffolds
Cc1n[nH]c(C)c1CCOC(=O)c1ccccc1-n1cccn1,test_scaffolds
Cc1n[nH]c(C)c1CCOC(=O)c1c(C)nn2cccnc12,test_scaffolds
Cc1n[nH]c(C)c1CCOC(=O)c1cc2ccccc2n1C,test_scaffolds
Cc1ccc(C2CC2C(=O)OCCc2c(C)n[nH]c2C)s1,test_scaffolds
C#CC(OC(=O)c1csc(NC(C)=O)n1)C1CC1,test_scaffolds
C#CC(OC(=O)c1csc(COC)n1)C1CC1,test_scaffolds
C#CC(OC(=O)c1cnn(Cc2ccccc2)c1)C1CC1,test_scaffolds
C#CC(OC(=O)c1occc1Br)C1CC1,test_scaffolds
C#CC(OC(=O)CCc1c[nH]c2ccccc12)C1CC1,test_scaffolds
C#CC(OC(=O)C1CC(=O)Nc2ccccc21)C1CC1,test_scaffolds
Cc1cc(C(=O)OCc2nncn2C2CC2)ccc1F,test_scaffolds
O=C(OCc1nncn1C1CC1)c1ccccc1Cl,test_scaffolds
O=C(OCc1nncn1C1CC1)c1cccc(C(F)(F)F)c1,test_scaffolds
CCOc1ccc(C(=O)OCc2nncn2C2CC2)cc1,test_scaffolds
COCc1cccc(C(=O)OCc2nncn2C2CC2)c1,test_scaffolds
Cc1cccc(C(=O)OCc2nncn2C2CC2)c1C,test_scaffolds
CC(C)NC(=O)Nc1cccc(C(=O)OCc2nncn2C2CC2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)OCc2nncn2C2CC2)ccc1F,test_scaffolds
O=C(OCc1nncn1C1CC1)c1cc(N2CCCC2=O)ccc1F,test_scaffolds
Cc1cc(C)cc(C(=O)OCc2nncn2C2CC2)c1,test_scaffolds
COC(=O)c1ccc(C(=O)OCc2nncn2C2CC2)cc1,test_scaffolds
NC(=O)Nc1cccc(C(=O)OCc2nncn2C2CC2)c1,test_scaffolds
COc1ccc(C(=O)OCc2nncn2C2CC2)c(OC)c1,test_scaffolds
COc1ccc(C(=O)OCc2nncn2C2CC2)cc1,test_scaffolds
COc1cccc(C(=O)OCc2nncn2C2CC2)c1,test_scaffolds
COc1cc(C(=O)OCc2nncn2C2CC2)ccc1C,test_scaffolds
O=C(OCc1nncn1C1CC1)c1cccc(Br)c1,test_scaffolds
COc1cc(C(=O)OCc2nncn2C2CC2)cc(OC)c1C,test_scaffolds
Cc1ccc(F)cc1C(=O)OCc1nncn1C1CC1,test_scaffolds
O=C(OCc1nncn1C1CC1)c1ccc(C(F)(F)F)cc1,test_scaffolds
O=C(OCc1nncn1C1CC1)c1cccc(Cl)c1,test_scaffolds
O=C(OCc1nncn1C1CC1)c1ccc(OC(F)(F)F)cc1,test_scaffolds
Cc1ccc(C(=O)OCc2nncn2C2CC2)cc1C,test_scaffolds
O=C(OCc1nncn1C1CC1)c1cc2ccccc2s1,test_scaffolds
O=C(OCc1nncn1C1CC1)C1CC2CCC1C2,test_scaffolds
COc1ccc(Cl)cc1C(=O)OCc1nncn1C1CC1,test_scaffolds
O=C(CCn1cnc2ccccc2c1=O)OCc1nncn1C1CC1,test_scaffolds
COc1ccc(C(=O)OCc2nncn2C2CC2)c(C)c1,test_scaffolds
O=C(OCc1nncn1C1CC1)c1ccc(F)cc1F,test_scaffolds
COCc1ccc(C(=O)OCc2nncn2C2CC2)cc1,test_scaffolds
Cc1ccc(C(=O)OCc2nncn2C2CC2)cc1,test_scaffolds
O=C(OCc1nncn1C1CC1)c1cc(F)ccc1F,test_scaffolds
COC(=O)c1cccc(C(=O)OCc2nncn2C2CC2)c1,test_scaffolds
COCc1ccccc1C(=O)OCc1nncn1C1CC1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)OCc2nncn2C2CC2)c1,test_scaffolds
O=C(OCc1nncn1C1CC1)c1cccc(F)c1F,test_scaffolds
Cc1cscc1C(=O)OCc1nncn1C1CC1,test_scaffolds
O=C(OCc1nncn1C1CC1)c1ccc(F)cc1,test_scaffolds
O=C(OCc1nncn1C1CC1)c1ccc(Cl)cc1,test_scaffolds
Cc1ccccc1C(=O)OCc1nncn1C1CC1,test_scaffolds
Cc1cc(C(=O)OCc2nncn2C2CC2)c(C)s1,test_scaffolds
Cc1ccc(C(=O)OCc2nncn2C2CC2)cc1F,test_scaffolds
O=C(OCc1nncn1C1CC1)c1ccc(F)cc1Br,test_scaffolds
CC(C)Oc1ccc(C(=O)OCc2nncn2C2CC2)cn1,test_scaffolds
COc1cc(Cl)ccc1C(=O)OCc1nncn1C1CC1,test_scaffolds
C#CCOc1ccc(C(=O)OCc2nncn2C2CC2)cc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)OCc2nncn2C2CC2)cc1,test_scaffolds
CC(=O)NCc1ccc(C(=O)OCc2nncn2C2CC2)cc1,test_scaffolds
O=C(OCc1nncn1C1CC1)c1ccc(Br)cc1,test_scaffolds
O=C(OCc1nncn1C1CC1)c1ccccc1F,test_scaffolds
CCc1ccc(C(=O)OCc2nncn2C2CC2)cc1,test_scaffolds
Cc1ccc(C(=O)OCc2nncn2C2CC2)c(C)c1,test_scaffolds
Cc1cccc(C(=O)OCc2nncn2C2CC2)c1,test_scaffolds
O=C(OCc1nncn1C1CC1)c1ccc(F)c(F)c1,test_scaffolds
COc1ccc(OC)c(C(=O)OCc2nncn2C2CC2)c1,test_scaffolds
O=C(OCc1nncn1C1CC1)c1ccc2c(c1)CCO2,test_scaffolds
Cc1ccc(C(=O)OCc2nncn2C2CC2)cc1Cl,test_scaffolds
CNC(=O)c1cccc(C(=O)OCc2nncn2C2CC2)c1,test_scaffolds
Cc1cc(C(=O)Oc2cccc(C(=O)NC3CC3)c2)ncn1,test_scaffolds
C#CCCCOC(=O)Cc1cccc2cccnc12,test_scaffolds
CCC=CCOC(=O)Cc1cccc2cccnc12,test_scaffolds
CN(C)C(=O)CCOC(=O)Cc1cccc2cccnc12,test_scaffolds
CC(C)C(C#N)OC(=O)Cc1cccc2cccnc12,test_scaffolds
Cn1c(C(=O)OCC2CCCCO2)cccc1=O,test_scaffolds
CC1(C)COC(=O)C1OC(=O)C1CC(=O)N(Cc2ccccn2)C1,test_scaffolds
CS(=O)(=O)c1nc(C(=O)OCc2cncnc2N)c2ccccn12,test_scaffolds
CS(=O)c1ccccc1NC(=O)c1cccc2ncccc12,test_scaffolds
NC(=O)N1CCCC1COC(=O)Cc1cccc2cccnc12,test_scaffolds
NC(=O)NCCCOC(=O)Cc1cccc2cccnc12,test_scaffolds
CCOC(=O)c1ccc(NC(=O)C2CCC(F)(F)CC2)c(O)c1,test_scaffolds
O=C(Cc1cccc2cccnc12)OCc1ccsc1,test_scaffolds
COC(C)CCOC(=O)Cc1cccc2cccnc12,test_scaffolds
CC(C)Oc1cncc(C(=O)OCC2CCC(=O)N2)c1,test_scaffolds
CC(OC(=O)Cc1cccc2cccnc12)C(F)(F)F,test_scaffolds
CCOC(=O)C(C)OC(=O)Cc1cccc2cccnc12,test_scaffolds
O=C(OC1CCC1)C1CCN(c2ccc(Cl)cn2)CC1,test_scaffolds
NC(=O)CCCOC(=O)Cc1cccc2cccnc12,test_scaffolds
NC(=O)OCCOC(=O)Cc1cccc2cccnc12,test_scaffolds
C#CCC(C)OC(=O)Cc1cccc2cccnc12,test_scaffolds
CCCN(C)S(=O)(=O)NC(=O)Cc1cccc2cccnc12,test_scaffolds
CC(CNS(C)(=O)=O)OC(=O)Cc1cccc2cccnc12,test_scaffolds
COC(=O)c1ccc(NC(=O)c2cccc(-n3ccnc3)c2)c(O)c1,test_scaffolds
CN1CCCc2ccc(S(=O)(=O)Nc3nc4ccccc4[nH]3)cc21,test_scaffolds
CCc1nn(C)c(CC)c1S(=O)(=O)N1CCCn2ncnc21,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)C3CCC(F)(F)CC3)CC2)n1,test_scaffolds
COCC(=O)N(C)CC(=O)N1CCC(Cn2nc(C)cc2C)CC1,test_scaffolds
CSc1nsc(NC(=O)NC2C=CCCC2)n1,test_scaffolds
C#CCN(Cc1nnc(SC)s1)C1CCc2ccccc21,test_scaffolds
CC1CN(Cc2csc(-c3ccoc3)n2)CC(C(N)=O)O1,test_scaffolds
COC(=O)C1CN(C2CCc3ccc(F)cc32)CC(C)O1,test_scaffolds
COC(=O)C1CN(CCc2ccccn2)CC(C)O1,test_scaffolds
COC(=O)C1CN(Cc2sccc2Br)CC(C)O1,test_scaffolds
Cc1nc(C2CCCN(C(=O)C3(Cc4ccccc4)CCC3)C2)n[nH]1,test_scaffolds
Cc1nnc(SC(C)c2ncc(C(C)(C)C)o2)n(N)c1=O,test_scaffolds
Cc1nnc(SCc2ncc(-c3cccs3)o2)n(N)c1=O,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)COc2ccc(F)cc2Cl)c1C,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)N2CCCC2C(=O)N(C)C)c1C,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)NCc2ncoc2C)c1C,test_scaffolds
CCCC(C)c1cc(NC(=O)CCc2cnn(C)c2C)[nH]n1,test_scaffolds
Cc1oc(C)c(S(N)(=O)=O)c1C(=O)N1CCN(C)CC1C,test_scaffolds
Cc1nn(C(C)C)c(C)c1S(=O)(=O)NC(C#N)C1CCCCC1,test_scaffolds
COC(=O)c1cccc(CC(=O)NC2C=CC(CO)C2)c1,test_scaffolds
Cc1nn(C)c(C)c1C(OC(=O)c1ccc(F)cc1F)C(F)(F)F,test_scaffolds
Cc1nn(C)c(C)c1C(OC(=O)c1ccncc1Cl)C(F)(F)F,test_scaffolds
O=C(CCn1ccc2cc(Cl)ccc21)NCCCc1n[nH]c(=O)[nH]1,test_scaffolds
Cc1nn(C)c(C)c1CCNS(=O)(=O)CC(C)c1ccccc1,test_scaffolds
Cc1nn(C)c(C)c1CN1CCN(C(=O)C(C)(C)C#N)CC1,test_scaffolds
COCc1nc(C)c(C(=O)Nc2cc(C)ns2)s1,test_scaffolds
COc1ccc(CC(C)C(=O)N=c2[nH]cc(C)[nH]2)cc1,test_scaffolds
C=CC(CC(=O)N=c1[nH]cc(C)[nH]1)c1ccccc1,test_scaffolds
Cc1c[nH]c(=NC(=O)c2cc(C3CCCCC3)n[nH]2)[nH]1,test_scaffolds
Cc1c[nH]c(=NC(=O)CCSc2ccc(C#N)cc2)[nH]1,test_scaffolds
Cc1c[nH]c(=NC(=O)CCn2ccc3cc(Cl)ccc32)[nH]1,test_scaffolds
Cc1c[nH]c(=NC(=O)CCSc2ccc(Br)cc2)[nH]1,test_scaffolds
O=C(Nc1cc(-c2cccc(F)c2F)n[nH]1)C1CCC(F)(F)CC1,test_scaffolds
COc1ccc(CC(C)C(=O)NCc2nccc(N)n2)cc1,test_scaffolds
C=CC(CC(=O)NCc1nccc(N)n1)c1ccccc1,test_scaffolds
FC(F)(F)c1nn(Cc2noc3c2CCCC3)c2ccncc12,test_scaffolds
COc1ccc2ccn(CC(=O)NCc3cccs3)c(=O)c2c1,test_scaffolds
COc1ccc2ccn(Cc3nnc(-c4ccc(C)cc4)o3)c(=O)c2c1,test_scaffolds
COc1ccc2ccn(CC(=O)NC(C)c3cccs3)c(=O)c2c1,test_scaffolds
O=C(NCc1csc(=O)[nH]1)C1CCC(F)(F)CC1,test_scaffolds
COCCC1(C(=O)NCc2csc(=O)[nH]2)CCC1,test_scaffolds
O=C(CNC(=O)c1cc(F)cc(F)c1)NCc1csc(=O)[nH]1,test_scaffolds
O=C(NCc1csc(=O)[nH]1)c1cccc(OC2CCCCC2)c1,test_scaffolds
CC(C)C1CCC(C(=O)NCc2csc(=O)[nH]2)CC1,test_scaffolds
CC(NC(=O)c1ccccc1Cl)C(=O)NCc1csc(=O)[nH]1,test_scaffolds
CC1CCCC(C(=O)NCc2csc(=O)[nH]2)C1,test_scaffolds
Cc1cc(C(=O)NCc2csc(=O)[nH]2)nn1C(C)(C)C,test_scaffolds
CC(NC(=O)c1n[nH]c2ccccc12)C(=O)NCc1csc(=O)[nH]1,test_scaffolds
O=C(NCc1csc(=O)[nH]1)c1cc2c(ccc3ccccc32)[nH]1,test_scaffolds
O=C(NCc1csc(=O)[nH]1)C1CC(=O)N(C2CCCC2)C1,test_scaffolds
N#Cc1ccc(C(=O)NCC(=O)NCc2csc(=O)[nH]2)cc1,test_scaffolds
CCOCCC1(C(=O)NCc2csc(=O)[nH]2)CCC1,test_scaffolds
O=C(CCn1ccc2cc(Cl)ccc21)NCc1csc(=O)[nH]1,test_scaffolds
O=C(NCc1csc(=O)[nH]1)C1CCCN1C(=O)c1ccco1,test_scaffolds
O=C(NCc1csc(=O)[nH]1)c1ccc(OCC2CCCCC2)cc1,test_scaffolds
O=C(NCc1csc(=O)[nH]1)c1ccc2nncn2c1,test_scaffolds
O=C(NCc1csc(=O)[nH]1)c1ccc(C(=O)NC2CC2)cc1,test_scaffolds
O=C(NCc1csc(=O)[nH]1)c1conc1-c1ccc(Cl)cc1,test_scaffolds
CC1(C)CCC(C(=O)NCc2csc(=O)[nH]2)CC1,test_scaffolds
CC(C(=O)NCc1csc(=O)[nH]1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
COC(=O)C1CC1C(=O)NCc1csc(=O)[nH]1,test_scaffolds
O=C(CNC(=O)c1c(F)cccc1Cl)NCc1csc(=O)[nH]1,test_scaffolds
CC(C)(C)Oc1cccc(CCC(=O)NCc2csc(=O)[nH]2)n1,test_scaffolds
COc1ccc(C(=O)NCC(=O)NCc2csc(=O)[nH]2)cc1,test_scaffolds
O=C(CNC(=O)c1ccc(F)cc1F)NCc1csc(=O)[nH]1,test_scaffolds
CC1CCC(C(=O)NCc2csc(=O)[nH]2)CC1,test_scaffolds
Cc1cccc(C(=O)NCC(=O)NCc2csc(=O)[nH]2)c1,test_scaffolds
CC1(C)C(C(=O)NCc2csc(=O)[nH]2)C1(C)C,test_scaffolds
COCCC1(C(=O)NCc2csc(=O)[nH]2)CC1,test_scaffolds
O=C(NCc1csc(=O)[nH]1)c1ccccc1COC1CCOCC1,test_scaffolds
CC(C)c1cc(C(=O)NCc2csc(=O)[nH]2)nn1C,test_scaffolds
Cc1ccc(-c2n[nH]c(NC(=O)CCc3cnn(C)c3C)n2)o1,test_scaffolds
COC(=O)c1cccc(CC(=O)NC2c3ccccc3CC2O)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)NC2c3ccccc3CC2O)c1,test_scaffolds
COc1cccc2cc(C(=O)NC3c4ccccc4CC3O)oc12,test_scaffolds
O=C(COCC=Cc1ccccc1)NC1c2ccccc2CC1O,test_scaffolds
O=C(NC1c2ccccc2CC1O)c1cc2cccc(Cl)c2o1,test_scaffolds
CC(C(=O)NC1c2ccccc2CC1O)n1cnc2ccccc21,test_scaffolds
COc1cccc(OC)c1CC(=O)NC1c2ccccc2CC1O,test_scaffolds
Cc1ccc2[nH]cc(CCC(=O)NC3c4ccccc4CC3O)c2c1,test_scaffolds
NC(=O)c1ccc(C(=O)NC2c3ccccc3CC2O)nc1,test_scaffolds
O=C(CCCC1CCCC1)NC1c2ccccc2CC1O,test_scaffolds
CC(C(=O)NC1c2ccccc2CC1O)c1ccccc1F,test_scaffolds
O=C(NC1c2ccccc2CC1O)c1ccc2ccccc2c1O,test_scaffolds
O=C(NC1c2ccccc2CC1O)c1cncc2ccccc12,test_scaffolds
CC(OC1CCCCCC1)C(=O)NC1c2ccccc2CC1O,test_scaffolds
Cc1cccc(C(C)C(=O)NC2c3ccccc3CC2O)c1,test_scaffolds
CC1(C)Cc2ccc(C(=O)NC3c4ccccc4CC3O)c(O)c2O1,test_scaffolds
O=C(NC1c2ccccc2CC1O)C1(c2cccc(Cl)c2)CCC1,test_scaffolds
O=C(CCc1nc2ncccc2[nH]1)NC1c2ccccc2CC1O,test_scaffolds
O=C(CN1CCCOC1=O)NC1c2ccccc2CC1O,test_scaffolds
COCCOc1cccc(CC(=O)NC2c3ccccc3CC2O)c1,test_scaffolds
CC(=O)N1CCC(CCC(=O)NC2c3ccccc3CC2O)CC1,test_scaffolds
COCC(O)CN(C)C(=O)c1c(O)cnc2ccccc12,test_scaffolds
Cc1nn(C)c(C)c1OCC(=O)N(C)C(C)c1ccc(Cl)cc1,test_scaffolds
Cc1nn(C)c(C)c1OCC(=O)NCc1cccc(CO)c1,test_scaffolds
Cc1nn(C)c(C)c1OCc1ncc(-c2cccc(F)c2)o1,test_scaffolds
Cc1nn(C)c(C)c1OCc1ncc(-c2ccccc2)o1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)NCC(O)Cc1ccccc1,test_scaffolds
N#Cc1ccccc1NC(=O)CCCC(=O)N1CC(O)C1,test_scaffolds
COCC(=O)N(C)CC(=O)Nc1[nH]nc(-c2ccc(C)o2)c1C,test_scaffolds
Cc1ccc(-c2n[nH]c(NC(=O)CCc3cnn(C)c3C)c2C)o1,test_scaffolds
Cc1nn(CCN(C)c2ccccc2)c(N)c1C#N,test_scaffolds
CNS(=O)(=O)c1ccc(C(C)NCCc2nc(C)no2)cc1,test_scaffolds
Cc1noc(CCNC(C)c2ccc(S(C)(=O)=O)c(F)c2)n1,test_scaffolds
Cc1nc(-c2cccc(NCc3c(C)nn(CCO)c3C)c2)cs1,test_scaffolds
CCOC(C)c1nccn1CC(=O)N1CCc2sccc2C1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CN(C)c1cncc(C(N)=O)n1,test_scaffolds
Cc1n[nH]c(C)c1C(C)CC(=O)OC(C)C(=O)NC1CC1,test_scaffolds
Cc1n[nH]c(C)c1C1CCCN1C(=O)Nc1cccnc1,test_scaffolds
Cc1nc(NC(=O)N2CCCC2c2c(C)n[nH]c2C)sc1C,test_scaffolds
COc1ccccc1NCC(=O)NCc1c(C)n[nH]c1C,test_scaffolds
Cc1n[nH]c(C)c1CNC(=O)N1CCc2c(F)cc(F)cc2C1,test_scaffolds
Cc1n[nH]c(C)c1CNC(=O)NC(C)c1noc(-c2ccccc2)n1,test_scaffolds
COc1ccc(Br)cc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1SCC(N)=O,test_scaffolds
O=C(CSc1nnc(CO)n1C1CC1)c1c[nH]c2ccccc12,test_scaffolds
Cc1noc(C)c1C(=O)N1CCOc2ncccc21,test_scaffolds
Cc1noc(C)c1C(C)C(=O)N1CCCCC1C,test_scaffolds
OCc1nnc(SCC2CCCCC2)n1C1CC1,test_scaffolds
O=c1oc2cccnc2n1CCn1nnc(-c2ccccc2)n1,test_scaffolds
CCn1c(SCCn2c(=O)oc3cccnc32)nc2ccccc21,test_scaffolds
Cn1c(SCCn2c(=O)oc3cccnc32)nc2ccccc21,test_scaffolds
COc1ccc2nc(SCCn3c(=O)oc4cccnc43)[nH]c2c1,test_scaffolds
O=c1oc2cccnc2n1CCSc1nc2cc(Cl)ccc2[nH]1,test_scaffolds
O=c1oc2cccnc2n1CCSc1nc2ccccc2[nH]1,test_scaffolds
O=c1oc2cccnc2n1CCSc1nc2ccccc2o1,test_scaffolds
O=c1oc2cccnc2n1CCSc1nnnn1-c1ccccc1,test_scaffolds
Cc1ccc2nc(SCCn3c(=O)oc4cccnc43)[nH]c2c1,test_scaffolds
O=c1c(Cl)c(Cl)cnn1CCn1c(=O)oc2cccnc21,test_scaffolds
O=c1oc2cccnc2n1CCSc1nnc(-c2cccs2)o1,test_scaffolds
O=c1oc2cccnc2n1CCSc1nc2cc(F)c(F)cc2[nH]1,test_scaffolds
CCc1nn(CCn2c(=O)oc3cccnc32)c(=O)c(C#N)c1CC,test_scaffolds
CC(C)n1ccc(=O)nc1SCCn1c(=O)oc2cccnc21,test_scaffolds
CCc1nc2ccccc2c(C(=O)NC(C)C#N)c1C,test_scaffolds
C#Cc1cc(F)c(NC(=O)c2ccc(-n3cncn3)cc2C)c(F)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cccc(C3OCCO3)c2)cc1,test_scaffolds
CCCCCNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)c1cccc(C2OCCO2)c1,test_scaffolds
O=C(Nc1nc2ccccc2s1)c1cccc(C2OCCO2)c1,test_scaffolds
CC(C)CCNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(Nc1c(F)cccc1F)c1cccc(C2OCCO2)c1,test_scaffolds
O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(C2OCCO2)c1,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)c1cccc(C2OCCO2)c1,test_scaffolds
Cc1cccc(C)c1NC(=O)c1cccc(C2OCCO2)c1,test_scaffolds
CC(C)C(C)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1cccs1)c1ccnc(OC2CCC2)c1,test_scaffolds
COC(=O)C(NC(=O)c1ccnc(OC2CCC2)c1)C(C)C,test_scaffolds
CNC(=O)c1ccc(NC(=O)c2cccc(C3OCCO3)c2)cc1,test_scaffolds
O=C(Nc1ccccc1N1CCCC1)c1ccnc(OC2CCC2)c1,test_scaffolds
Cn1c(C(=O)Nc2cccc(C(=O)NC3CC3)c2)cccc1=O,test_scaffolds
O=C(Nc1cc(F)cc(F)c1)c1cccc(C2OCCO2)c1,test_scaffolds
Cc1noc(C)c1CNC(=O)N1CCCCC1c1cccn1C,test_scaffolds
CCCCN(CC)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
C=C(C)CN(CC)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(c1ccnc(OC2CCC2)c1)N1CCC(c2ccccc2)CC1,test_scaffolds
C=CCN(CC=C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCCN(CCC)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCNC(=O)CN(CC)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCN(Cc1cccs1)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
Cc1nc2ccc(NC(=O)c3ccnc(OC4CCC4)c3)cc2o1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2cccc(C3OCCO3)c2)c1C,test_scaffolds
NC(=O)c1ccc(Cl)c(NC(=O)c2cccc(C3OCCO3)c2)c1,test_scaffolds
COCCN(CC(C)C)C(=O)c1cccc(C2OCCO2)c1,test_scaffolds
CN(C(=O)c1cccc(C2OCCO2)c1)C1C2CC3CC(C2)CC1C3,test_scaffolds
NC(=O)c1ccc(NC(=O)c2cccc(C3OCCO3)c2)cc1Cl,test_scaffolds
O=C(c1cccc(C2OCCO2)c1)N1CCCc2cc(F)ccc21,test_scaffolds
CC(=O)Nc1ccc(C)c(NC(=O)c2cccc(C3OCCO3)c2)c1,test_scaffolds
CC1CCN(C(=O)c2cccc(C3OCCO3)c2)c2ccccc21,test_scaffolds
O=C(Nc1nc(-c2ccco2)cs1)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(c1ccnc(OC2CCC2)c1)N1CCOC2CCCCC21,test_scaffolds
CCOCCNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCCN(CC(=O)N(C)C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CN(C(=O)c1cccc(C2OCCO2)c1)c1cccc(C#N)c1,test_scaffolds
CN(C)c1ccc(Cl)cc1NC(=O)c1cccc(C2OCCO2)c1,test_scaffolds
O=C(Nc1cccc(F)c1F)c1cccc(C2OCCO2)c1,test_scaffolds
CCN(C(=O)c1ccnc(OC2CCC2)c1)C(C)C(C)C,test_scaffolds
O=C(Nc1ccnn1CC1CCOC1)c1cccc(C2OCCO2)c1,test_scaffolds
O=C(CNC(=O)c1ccnc(OC2CCC2)c1)NC1CCCCC1,test_scaffolds
CCCN(CC(F)F)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCCN(CC(F)F)C(=O)c1cccc(C2OCCO2)c1,test_scaffolds
CC(C)N(C(=O)c1ccnc(OC2CCC2)c1)C(C)C,test_scaffolds
CC(C)(C)CN(CC(F)(F)F)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)C(C)N(CC(F)(F)F)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)C(NC(=O)c1ccnc(OC2CCC2)c1)C(N)=O,test_scaffolds
CC(C)(C)CN(CCC#N)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(NC(=O)c1ccnc(OC2CCC2)c1)C(C)(C)C,test_scaffolds
CCOC(=O)C(C)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
COC(=O)C(NC(=O)c1ccnc(OC2CCC2)c1)C(C)(C)C,test_scaffolds
Cc1nn(C)c(C)c1OC(=O)c1cccc(=O)n1C,test_scaffolds
Cc1cnc(C(NC(=O)c2cccc(C3OCCO3)c2)C2CC2)s1,test_scaffolds
N#CCCN(CC(F)(F)F)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
C#CCN(CC#C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
C#CCN(CC#C)C(=O)c1cccc(C2OCCO2)c1,test_scaffolds
CN(Cc1ncnn1C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
Cc1noc(C)c1Cn1c(C)nnc1-c1cccc(C#N)c1,test_scaffolds
Cc1noc(C)c1N(C)C(=O)NCc1csc(C(C)(C)C)n1,test_scaffolds
Cc1noc(C)c1N(C)C(=O)c1cc(N2CCCC2=O)ccc1Cl,test_scaffolds
Cc1nc(C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)n[nH]1,test_scaffolds
Cc1c(CNc2ccc(-c3nnnn3C3CC3)cc2)cc(C#N)n1C,test_scaffolds
Cc1oc(C(=O)NCc2ccc3c(c2)CCC3)cc1S(N)(=O)=O,test_scaffolds
Cc1sc(C(=O)Nc2ncnn2C)cc1-c1ccc(F)cc1,test_scaffolds
Cc1[nH]ccc1C(=O)NCC1CC(=O)N(CCc2ccccc2)C1,test_scaffolds
Cc1[nH]ccc1C(=O)Nc1ccn(C(C)c2ccccc2)n1,test_scaffolds
CC(=O)c1ccc(CNc2nccnc2C#N)nc1C,test_scaffolds
COC(=O)c1ccc(NCC(C)(C)N2CC(C)OC(C)C2)nc1C,test_scaffolds
COC(=O)c1ccc(NCCN2CCOCC2)nc1C,test_scaffolds
Cc1[nH]c(=O)ccc1C(=O)N(C)C(C)c1ccc(-n2cncn2)cc1,test_scaffolds
COc1ccc(NC(=O)c2sccc2Br)c(C)n1,test_scaffolds
COc1ccc(NC(=O)c2sccc2OC)c(C)n1,test_scaffolds
Cc1c(COC(C)C)cccc1NC(=O)NC1CCC(CO)CC1,test_scaffolds
Cc1c(C(=O)N(C)c2ccccn2)cccc1N1CCNC1=O,test_scaffolds
Cc1c(C(=O)N2CCCC2)cccc1N1CCNC1=O,test_scaffolds
COC(=O)c1cccc(NC(=O)NC2CC=CC2)c1C,test_scaffolds
Cc1nnccc1C(=O)N(C)Cc1ccccc1OC(F)(F)F,test_scaffolds
COC(=O)c1csc(NC(=O)N(C)Cc2ccoc2C)c1,test_scaffolds
Cc1occc1CN(C)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2,test_scaffolds
Cc1occc1CNc1ccc(S(N)(=O)=O)cc1C(F)(F)F,test_scaffolds
CCOC(=O)c1ccc(NC(=O)C2(C#N)CCCCC2)c(O)c1,test_scaffolds
Cc1occc1-c1nnc(SCC(=O)N(C)c2nccs2)o1,test_scaffolds
Cc1nc(CNC(=O)c2cn[nH]c2C)oc1-c1ccc(Cl)cc1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)NC(C)C1CCCO1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)NCC1CCCO1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)Nc1ccn(-c2ccccc2)n1,test_scaffolds
Cc1c(CCNC(=O)c2cc(F)cc(Cl)c2O)cnn1C,test_scaffolds
Cc1c(CNC(=O)c2ccc(Oc3ccccc3)nc2)cnn1C,test_scaffolds
Cc1c(NC(=O)Nc2cc(Cl)ccc2F)cnn1CCO,test_scaffolds
Cc1c(NC(=O)Nc2ccc(F)cc2F)cnn1CCO,test_scaffolds
O=C(CO)N1CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1,test_scaffolds
Cc1nc(CCNC(=O)CCSc2ccc(F)cc2)c(C)o1,test_scaffolds
Cc1cnn(-c2ccc(C(=O)N3CCN(C(=O)CO)CC3)cc2)c1,test_scaffolds
CCCc1noc(CCCC(=O)N2CCN(C(=O)CO)CC2)n1,test_scaffolds
Cc1sc(CNS(N)(=O)=O)nc1-c1ccc(Cl)cc1,test_scaffolds
CC(C)(C)c1nc(CC(=O)N2CCN(C(=O)CO)CC2)cs1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)N3CCN(C(=O)CO)CC3)cn2)n1,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)N3CCN(C(=O)CO)CC3)cc2)n1,test_scaffolds
O=C(CO)N1CCN(C(=O)Cn2ncc3ccccc32)CC1,test_scaffolds
CC(CCc1ccccc1F)C(=O)N1CCN(C(=O)CO)CC1,test_scaffolds
Cc1ccc(CCCC(=O)N2CCN(C(=O)CO)CC2)cc1,test_scaffolds
Cc1nc(CC(=O)N2CCN(C(=O)CO)CC2)cs1,test_scaffolds
COc1ccc(CCCC(=O)N2CCN(C(=O)CO)CC2)cc1,test_scaffolds
CCc1nc(CC(=O)N2CCN(C(=O)CO)CC2)cs1,test_scaffolds
O=C(CO)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)CO)CC2)c(C)o1,test_scaffolds
COc1ccccc1CC(C)CC(=O)N1CCN(C(=O)CO)CC1,test_scaffolds
Cc1nc(-c2cnn(C)c2)sc1C(=O)N1CCN(C(=O)CO)CC1,test_scaffolds
O=C(CO)N1CCN(C(=O)c2cc3c(s2)CCCCC3)CC1,test_scaffolds
Cn1cc(-c2ncc(C(=O)N3CCN(C(=O)CO)CC3)s2)cn1,test_scaffolds
Cc1occc1C(=O)N1CCN(C(=O)CO)CC1,test_scaffolds
O=C(CO)N1CCN(C(=O)c2ccc(-n3cccn3)cc2)CC1,test_scaffolds
O=C(CO)N1CCN(C(=O)c2ccnc(F)c2)CC1,test_scaffolds
O=C(CO)N1CCN(C(=O)CC2CCOc3ccccc32)CC1,test_scaffolds
O=C(CO)N1CCN(C(=O)c2ccc(-n3cccn3)c(F)c2)CC1,test_scaffolds
Cc1sc(-c2ccco2)nc1C(=O)N(C)CC(=O)NC1CC1,test_scaffolds
Cc1nc2ncnn2c(Oc2ccc3[nH]ncc3c2)c1C,test_scaffolds
Cc1ocnc1CNC(=O)Nc1cccc2ccccc12,test_scaffolds
Cc1nc(C)c(C(=O)N2CCN(C)c3ccccc3C2)o1,test_scaffolds
Cc1nc(C)c(C(=O)N2CCOC3(CCCC3)C2)o1,test_scaffolds
Cc1nc(C)c(C(=O)NC(C)C2COc3ccccc32)o1,test_scaffolds
Cc1nc(CNC(=O)N(Cc2ccccc2)CC(F)F)oc1C,test_scaffolds
Cc1nc(CNC(=O)N2CCCC2CO)oc1-c1ccc(Cl)cc1,test_scaffolds
Cc1nc(CNC(=O)N2CCNC(=O)C2)oc1-c1ccc(Cl)cc1,test_scaffolds
Cc1nc(CNC(=O)NC(C)c2ccc(OCC(C)C)cc2)oc1C,test_scaffolds
Cc1nc(COC(=O)c2c[nH]c(=O)c(Cl)c2)oc1C,test_scaffolds
Cc1nc(COC(=O)c2cc(F)ccc2F)oc1C,test_scaffolds
Cc1nc(COC(=O)c2cn(Cc3cccnc3)nn2)oc1C,test_scaffolds
Cc1nc(-c2cccc(NCc3ccc(S(C)=O)cc3)c2)oc1C,test_scaffolds
Cc1oc2ncnc(NC(=O)c3cnc4n3CCCC4)c2c1C,test_scaffolds
Cc1sc(=O)n(Cc2ccn(C(C)C)n2)c1C,test_scaffolds
Cc1sc(NC(=O)C2CC2)c(C(=O)N2CC(O)C2)c1C,test_scaffolds
Cc1sc(NC(=O)C2CC2)c(C(=O)N2CCC2(C)C)c1C,test_scaffolds
COC(=O)N1CC(NC(=O)c2sc(C(C)(C)C)nc2C)C1,test_scaffolds
Cc1nc(C)c(CCNS(=O)(=O)c2ccc3cn[nH]c3c2)s1,test_scaffolds
Cc1nc(C)c(CCNS(=O)(=O)c2cccc(F)c2C#N)s1,test_scaffolds
Cc1nc(C)c(CNC(=O)NC(C)(CO)C2CCCCC2)s1,test_scaffolds
Cc1nc(C)c(CNCc2ccc(Cl)c3cccnc23)s1,test_scaffolds
Cc1nc(C2CCCC2)sc1C(=O)NC(CO)CC(C)C,test_scaffolds
COc1ccc(CNC(=O)NCCc2nc(C)c(C)s2)cn1,test_scaffolds
COCCNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(Cc2ccccc2)CC1,test_scaffolds
CC(=O)N1CCN(C(=O)c2ccnc(OC3CCC3)c2)CC1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccnc(OC2CCC2)c1,test_scaffolds
COCCCNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1ccccc1N1CCCCC1,test_scaffolds
COCC(C)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)NCC(=O)Nc1cccc2ncccc12,test_scaffolds
Cc1cc(C)n(CCCNC(=O)c2ccnc(OC3CCC3)c2)n1,test_scaffolds
O=C(Cc1ccc[nH]1)NCC1(N2CCOCC2)CCCCC1,test_scaffolds
CC(=O)NCCNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCC(c2nc3ccccc3s2)CC1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(Cc2cccc(C)c2)CC1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCN(CCOc2ccccc2)CC1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCN(CCOc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1nc(N2CCN(C(=O)NCCc3ncnn3C)CC2)sc1C,test_scaffolds
CNC(=O)NCC(=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)Cc3ccc[nH]3)ccc21,test_scaffolds
Cc1nc(NC(=O)CC23CC4CC(CC(O)(C4)C2)C3)sc1C,test_scaffolds
CC(NC(=O)Cc1ccc[nH]1)c1cc2ccccc2o1,test_scaffolds
CN(Cc1nc2ccccc2s1)C(=O)Cc1ccc[nH]1,test_scaffolds
O=C(Cc1ccc[nH]1)NCCc1ccc2c(c1)OCO2,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
CCN(CC)C(=O)CN(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCNC(=O)CNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)NCC(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2ccc(OC)cc2)c(C)s1,test_scaffolds
CCCc1ccc(-c2nc(NC(=O)CNC(=O)NC)sc2C)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)Cc2ccc[nH]2)cc1,test_scaffolds
CNC(=O)NCC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
CNC(=O)NCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CN(CC(=O)NC(C)(C)C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCNC(=O)N1CCN(C(=O)c2ccnc(OC3CCC3)c2)CC1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCCC1c1nc2ccccc2s1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCN(Cc2ccccn2)CC1,test_scaffolds
CNC(=O)NCC(=O)NCC1(c2ccccc2)CCCC1,test_scaffolds
CNC(=O)NCC(=O)Nc1ccc(SCc2cccnc2)cc1,test_scaffolds
CNC(=O)NCC(=O)N1CCC(CCc2ccc(C)cc2)CC1,test_scaffolds
CCOc1ccc(CCC2CCN(C(=O)CNC(=O)NC)CC2)cc1,test_scaffolds
CNC(=O)NCC(=O)N1CCC(CCc2ccccc2)CC1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCN(CCOc2ccccc2Cl)CC1,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1ccc(NC(=O)C2CC2)cc1,test_scaffolds
O=C(c1ccnc(OC2CCC2)c1)N1CCN(c2nccs2)CC1,test_scaffolds
CC1CN(CCCNC(=O)c2ccnc(OC3CCC3)c2)CC(C)O1,test_scaffolds
O=C(Nc1ccc(N2CCCC2)nc1)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1cccc2c1CCCC2,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)Cc1ccc[nH]1,test_scaffolds
O=C(Cc1ccc[nH]1)NCc1nc2ccccc2s1,test_scaffolds
CCC(C)(C)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
COC(=O)CNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCC(F)(F)F)c1ccnc(OC2CCC2)c1,test_scaffolds
COC(=O)CCNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)NCC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
CC(c1cc2ccccc2o1)N(C)C(=O)Cc1ccc[nH]1,test_scaffolds
Cc1ncsc1C(=O)N1CCOc2ccc(C(F)(F)F)cc21,test_scaffolds
Cc1ncsc1C(=O)N1CCOc2c(Cl)cccc21,test_scaffolds
Cc1ncsc1C(=O)NCCOc1ccc(C(F)(F)F)cn1,test_scaffolds
Cc1ncsc1C(=O)NCCOc1ccc(Cl)cn1,test_scaffolds
Cc1ncsc1CNC(=O)Nc1cccc(N2CCOCC2)c1,test_scaffolds
Cc1ncsc1CNCc1cc(Cl)cc2cccnc12,test_scaffolds
Cc1ncsc1CNc1cccc(CS(=O)c2ccccc2)c1,test_scaffolds
COc1ccccc1CN(Cc1cccs1)C(=O)Cc1ccc[nH]1,test_scaffolds
CC(C)N1CCN(C(=O)c2ccnc(OC3CCC3)c2)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCN(C(=O)c2ccnc(OC3CCC3)c2)CC1,test_scaffolds
O=C(c1ccnc(OC2CCC2)c1)N1CCN(CCO)CC1,test_scaffolds
CC(O)CNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCCCn1cccn1)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1cccnc1-n1cccn1,test_scaffolds
CNC(=O)NCC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1cnc(-c2ccccc2)nc1,test_scaffolds
CN(C)C(=O)N1CCN(C(=O)c2ccnc(OC3CCC3)c2)CC1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1cccc(Cn2nc3ccccn3c2=O)c1,test_scaffolds
O=C(Cc1ccc[nH]1)NCCNC(=O)c1cccnc1,test_scaffolds
O=C(Cc1ccc[nH]1)NCc1ccc(OCc2cccnc2)cc1,test_scaffolds
Cc1cc(NC(=O)CN(C)C(=O)Cc2ccc[nH]2)no1,test_scaffolds
CNC(=O)NCC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
CNC(=O)NCC(=O)Nc1ccc2ncccc2c1,test_scaffolds
Cc1cc2c(o1)CC(C)(C)CC2NC(=O)Cc1ccc[nH]1,test_scaffolds
Cc1ccc(CNC(=O)c2ccnc(OC3CCC3)c2)s1,test_scaffolds
CCc1cc(=O)[nH]c(-c2cccc(NC(=O)Cc3ccc[nH]3)c2)n1,test_scaffolds
CN(C)C(=O)CCNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCN(CC(C)C#N)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCN(CC(C)C#N)C(=O)c1c[nH]c2nccc(Cl)c12,test_scaffolds
CC(C)(CNC(=O)c1ccnc(OC2CCC2)c1)C(N)=O,test_scaffolds
O=C(NCc1nnc2n1CCCC2)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(c1cccs1)N(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
Cc1noc2nc(-c3cccs3)cc(C(=O)NC3(C)CCC3)c12,test_scaffolds
O=C1CC(c2ccccc2)N(C(=O)Cc2ccc[nH]2)CCN1,test_scaffolds
CCOC(=O)CNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(Cc1ccc[nH]1)NCCOc1cccc2ccccc12,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1ccc2oc(=O)ccc2c1,test_scaffolds
CCCN(CC(=O)NC)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
COC(=O)C1(NC(=O)Cc2ccc[nH]2)CCCC1,test_scaffolds
Cc1noc2ncc(NC(=O)Cn3cc(-c4ccccc4)nn3)cc12,test_scaffolds
Cc1nn(C)c2sc(C(=O)Nc3cnc(C4CC4)nc3)cc12,test_scaffolds
Cc1nn(C)c2sc(C(=O)Nc3cncc4ccccc34)cc12,test_scaffolds
Cc1cc(=O)[nH]cc1C(=O)NCc1ccnc(OC(C)CC(C)C)c1,test_scaffolds
Cc1cc(=O)[nH]cc1C(=O)Nc1ccc(Nc2ccccc2)nc1,test_scaffolds
Cc1cc(=O)c(C(=O)N2CCc3ccc(Br)cc32)c[nH]1,test_scaffolds
Cc1cc(=O)c(C(=O)N2CCc3ccc(F)cc32)c[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2cn3ccccc3n2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(CNc2cc(-c3cccnc3)nc3ncnn23)c(=O)[nH]1,test_scaffolds
COC(=O)C(NC(=O)c1[nH]c(C)cc1C)c1ccccc1F,test_scaffolds
Cc1cc(NC(=O)c2cccc(-n3nccc3-c3ccccc3)c2)[nH]n1,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,test_scaffolds
N#CCCN(CCC#N)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)NCC(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
O=C(Cc1ccc[nH]1)NC1CCN(c2ccccc2)CC1,test_scaffolds
CNC(=O)NCC(=O)NCC1(c2ccccc2OC)CCCC1,test_scaffolds
Cc1cc(C)c(NC(=O)NC2(CCO)CCCCC2)c(C)c1,test_scaffolds
CNC(=O)NCC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
CN(CCC#N)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
Cc1c(C(C)NC(=O)Cc2ccc[nH]2)oc2ccccc12,test_scaffolds
Cc1nc(-c2cccc(NC(=O)Cc3ccc[nH]3)c2)no1,test_scaffolds
COCCCN(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCC(C)NC(=O)C(C)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(Cc1ccc[nH]1)NCC(=O)N1CCN(c2ccccc2)CC1,test_scaffolds
CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)Cc1ccc[nH]1,test_scaffolds
C=CCN(CC(F)(F)F)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCN1CC(=O)Nc2cc(C(=O)NCc3cc4ccccc4[nH]3)ccc21,test_scaffolds
CCN1CC(=O)Nc2cc(C(=O)N3CCc4ccc(F)cc43)ccc21,test_scaffolds
O=C(c1ccnc(OC2CCC2)c1)N1CCN(CC(F)F)CC1,test_scaffolds
CNC(=O)NCC(=O)N(Cc1cccc(F)c1)CC1CCCO1,test_scaffolds
CCC(CC)(NC(=O)c1ccnc(OC2CCC2)c1)C(N)=O,test_scaffolds
NC(=O)C1CCN(c2ccccc2NC(=O)Cc2ccc[nH]2)CC1,test_scaffolds
CCC(C)N(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1cccc(C(=O)Nc2ccccn2)c1,test_scaffolds
COCCC(C)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)NCC(=O)NC1(c2ccc(OC)cc2)CCCC1,test_scaffolds
Cn1cc(C(=O)NCC2CCN(C(=O)Cc3ccc[nH]3)CC2)cn1,test_scaffolds
CNC(=O)NCC(=O)NC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CCn1c(C2CCCN2C(=O)CNC(=O)NC)nc2ccccc21,test_scaffolds
CCc1nc(CCNC(=O)Cc2ccc[nH]2)sc1C,test_scaffolds
COc1cc(C)c(CNc2cccc(Cn3cnnc3)c2)cc1OC,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCCC(n2cccn2)C1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCCC2c2ncc[nH]2)c(F)cc1F,test_scaffolds
Cn1cc(CCCNC(=O)c2ccnc(OC3CCC3)c2)cn1,test_scaffolds
O=C(Cc1ccc[nH]1)N(CCc1ccccc1)Cc1cccnc1,test_scaffolds
CNC(=O)NCC(=O)NCC1(c2cccc(C)c2)CCCC1,test_scaffolds
CNC(=O)NCC(=O)Nc1cccc2ccc(C)nc12,test_scaffolds
CCOC(=O)C(C)(C)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)NCC(=O)NC1(c2cccc(C)c2)CCCC1,test_scaffolds
Cn1c(=O)oc2cc(NC(=O)Cc3ccc[nH]3)ccc21,test_scaffolds
CN(CCc1ccccn1)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)NCC(=O)NCCCOc1cccc2cccnc12,test_scaffolds
CC(CC#N)N(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)(C)c1csc(CCNC(=O)Cc2ccc[nH]2)n1,test_scaffolds
CC(C)(C)c1csc(CNC(=O)Cc2ccc[nH]2)n1,test_scaffolds
CCC(NC(=O)Cc1ccc[nH]1)c1nc(C)cs1,test_scaffolds
CC(C)C(=O)NCCNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(NC(=O)Cc1ccc[nH]1)c1nc(C(C)(C)C)cs1,test_scaffolds
CCCN(CC1CCCCO1)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
Cc1nc(C)c(C(C)N(C)C(=O)Cc2ccc[nH]2)s1,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1ccccc1NC(=O)CC1C=CCC1,test_scaffolds
CNC(=O)NCC(=O)NC(C)c1nc(-c2ccccc2)cs1,test_scaffolds
O=C(Cc1ccc[nH]1)NCCCc1c[nH]c2ccccc12,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2ccc(C)cc2)cs1,test_scaffolds
CCC(C)CN(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)(C)OC(=O)NCC1(NC(=O)Cc2ccc[nH]2)CCCC1,test_scaffolds
CNC(=O)NCC(=O)N(Cc1ccccc1)CC1CCOCC1,test_scaffolds
O=C(Cc1ccc[nH]1)NCCCC(=O)N1CCc2ccccc21,test_scaffolds
O=C(Cc1ccc[nH]1)NCc1cccc(COC2CCOCC2)c1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCCC(CN2CCOCC2)C1,test_scaffolds
CNC(=O)NCC(=O)NC1(c2nc(C)cs2)CCCC1,test_scaffolds
C#CCN1CCN(C(=O)c2ccnc(OC3CCC3)c2)CC1,test_scaffolds
CN(CCN1CCCC1=O)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)c1cc(CNC(=O)c2ccnc(OC3CCC3)c2)on1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(Cc2ccccc2)C(C#N)C1,test_scaffolds
CC(c1cccnc1)N1CCN(C(=O)Cc2ccc[nH]2)CC1,test_scaffolds
Cc1c(CNC(=O)Cc2ccc[nH]2)oc2ccccc12,test_scaffolds
O=C(Cc1ccc[nH]1)NCc1nc(-c2cccc(Cl)c2)no1,test_scaffolds
Cc1csc(C(C)(C)NC(=O)Cc2ccc[nH]2)n1,test_scaffolds
O=C(NCc1ccc(=O)[nH]c1)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)(C)C1OCCCC1CNC(=O)Cc1ccc[nH]1,test_scaffolds
CC(O)CCNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)NCC(=O)NC(Cc1ccccc1)C1CC1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)Cc2ccc[nH]2)sc1C,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1ccc(OCC2CCOCC2)cc1,test_scaffolds
CNC(=O)NCC(=O)NC(c1cccs1)c1cccs1,test_scaffolds
CC(CNC(=O)c1ccnc(OC2CCC2)c1)CN1CCOCC1,test_scaffolds
CC(C)C1CN(C)CCN1C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCC(C)(NC(=O)Cc1ccc[nH]1)c1nccs1,test_scaffolds
CNC(=O)NCC(=O)NCc1ccccc1OCC1CC1,test_scaffolds
O=C(Cc1ccc[nH]1)NCc1ccccc1OCC1CC1,test_scaffolds
CNC(=O)NCC(=O)N(Cc1ccco1)c1ccc(OC)c(F)c1,test_scaffolds
CC(O)CC(C)CNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CN(C(=O)c1ccnc(OC2CCC2)c1)C1C2CCOC2C1(C)C,test_scaffolds
CNC(=O)NCC(=O)Nc1ccc(F)cc1OCC1CC1,test_scaffolds
CNC(=O)NCC(=O)Nc1ccccc1OCC1CC1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
O=C(Cc1ccc[nH]1)N(Cc1ccoc1)C1CCCCC1,test_scaffolds
CCC(C)(NC(=O)Cc1ccc[nH]1)c1nc(C)cs1,test_scaffolds
CNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc[nH]1)CC2,test_scaffolds
CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc[nH]1)CC2,test_scaffolds
CCC(CC)c1cc(CNC(=O)Cc2ccc[nH]2)on1,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1ccc(NC(=O)c2ccccc2)nc1,test_scaffolds
CC(CCc1cccn1C)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCC(O)(CC)CNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)NCC(=O)NCc1cc(OC)nc2ccccc12,test_scaffolds
CCc1cnc(CCNC(=O)Cc2ccc[nH]2)s1,test_scaffolds
O=C(Cc1ccc[nH]1)NC1(c2cccc(F)c2)CCOCC1,test_scaffolds
COc1cccc(-c2noc(C(C)NC(=O)Cc3ccc[nH]3)n2)c1,test_scaffolds
O=C(Cc1ccc[nH]1)NCCc1nc(C(F)(F)F)cs1,test_scaffolds
Cc1ccc(C2CC(C)CCN2C(=O)Cc2ccc[nH]2)o1,test_scaffolds
CCc1ccc(C2CC(C)CCN2C(=O)Cc2ccc[nH]2)o1,test_scaffolds
CC1CCN(C(=O)Cc2ccc[nH]2)C(c2ccco2)C1,test_scaffolds
COC(CNC(=O)c1ccnc(OC2CCC2)c1)C(C)(C)C,test_scaffolds
CCC(NC(=O)Cc1ccc[nH]1)c1nc(C(F)(F)F)cs1,test_scaffolds
CNC(=O)NCC(=O)NC(C)c1ccc(-c2ccncc2)cc1,test_scaffolds
CC(C)OCCN1CCN(C(=O)c2ccnc(OC3CCC3)c2)CC1,test_scaffolds
CN(Cc1nc(C(F)(F)F)cs1)C(=O)Cc1ccc[nH]1,test_scaffolds
Cn1cccc1C1CCCCN1C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCC1CCCCN1C(=O)Cc1ccc[nH]1)c1ccccc1,test_scaffolds
CN(Cc1cc2ccccc2o1)C(=O)Cc1ccc[nH]1,test_scaffolds
CC(NC(=O)c1ccccc1)C(=O)Nc1ccccc1Cn1cncn1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCc2ccc(Cl)cc21,test_scaffolds
CNC(=O)CN1CCN(C(=O)c2ccnc(OC3CCC3)c2)CC1,test_scaffolds
CNC(=O)NCC(=O)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
O=C(NCc1nc2ccccc2s1)c1scnc1C1CC1,test_scaffolds
Cc1ccccc1N1CCN(C(=O)Cc2cccc(OCC#N)c2)CC1,test_scaffolds
CC(C)(CNC(=O)c1ccc(-n2ccnn2)cc1)N1CCOCC1,test_scaffolds
CC(C)(CNC(=O)c1scnc1C1CC1)N1CCOCC1,test_scaffolds
CC(C)(CNC(=O)Cc1cccc(OCC#N)c1)N1CCOCC1,test_scaffolds
Cc1cc(C(=O)NCC2CCC(C(N)=O)O2)c(C)n1C(C)C,test_scaffolds
Cc1cc(C(=O)NC2(C(=O)NCC3CC3)CCCC2)c(C)n1C1CC1,test_scaffolds
Cc1cc(C(=O)N2CCC(c3ccccc3)C2)c(C)n1-c1cccnc1,test_scaffolds
Cc1cc(C(=O)Nc2cnc3ccccc3c2)c(C)n1-c1cccnc1,test_scaffolds
Cc1cc(C(C)NC(=O)N2CCC(Oc3cccnc3)C2)c(C)o1,test_scaffolds
COC(=O)c1sc(C)cc1OCc1nnc(C(C)C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)NC(C)c2cnn(C)c2)c(C)s1,test_scaffolds
Cc1cc(Cn2nc(C)c(C#N)c2N)c2ccccc2n1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(Nc1ccc2c(c1)OCCO2)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(NCc1ccco1)c1cccnc1OCC(F)F,test_scaffolds
Cc1cc(NC(=O)CCn2nnc3cc(Cl)c(Cl)cc32)no1,test_scaffolds
Cc1cc(S(N)(=O)=O)cc(C(=O)N(Cc2ccco2)C2CC2)c1C,test_scaffolds
O=C(c1cnc(C2CCCO2)s1)N1CCc2ccccc2C1,test_scaffolds
O=C(c1ccc(-n2ccnn2)cc1)N1CCc2ccccc2C1,test_scaffolds
CC(NC(=O)Cc1cccc(OCC#N)c1)c1ccccc1,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2ccc(Cl)cc2)c1,test_scaffolds
CN(Cc1ccccc1)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCC(C(=O)N(C)C)CC2)c1C1CC1,test_scaffolds
COc1ccc(CCCC(=O)Nc2ccc(C(N)=O)c(C)c2)cc1F,test_scaffolds
O=C(NCCNC(=O)C1CC1)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1cc(-n2cncn2)ccc1C(=O)N1CCCC1,test_scaffolds
Cc1cc(N2CCCS2(=O)=O)ccc1C(=O)Nc1ccsc1,test_scaffolds
O=C(NCCCN1CCCCCC1=O)c1scnc1C1CC1,test_scaffolds
O=C(NCCc1cccs1)c1cccnc1OCC(F)F,test_scaffolds
CCOc1ccc(F)c(C(=O)NCCc2cccs2)c1F,test_scaffolds
Cc1cc(F)ccc1CCNC(=O)Nc1ccc(S(C)=O)cc1,test_scaffolds
Cc1cc(N(CCC#N)C(=O)COC(=O)C2CC(=O)C2)ccc1Cl,test_scaffolds
O=C(NCCC1=CCCCC1)c1cnc(C2CCCO2)s1,test_scaffolds
COc1ccc(COCCCC(=O)N2CCC(C)CC2)cc1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCC(C)CC2)c1C1CC1,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2ccccc2)c1,test_scaffolds
CN(C(=O)c1cnc(C2CCCO2)s1)C1CCCCC1,test_scaffolds
O=C(NC1CCCCC1)c1cnc(C2CCCO2)s1,test_scaffolds
O=C(c1scnc1C1CC1)N1CCN(Cc2ccccc2)CC1,test_scaffolds
O=C(NCC1CCCO1)c1cc(N2CCCC2=O)ccc1Cl,test_scaffolds
N#CCOc1cccc(CC(=O)N2CCN(c3ccccc3)CC2)c1,test_scaffolds
CN(Cc1ccc(Cl)cc1)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CN(Cc1ccccc1Cl)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2cccnc2OCC(F)F)o1,test_scaffolds
Cc1cc(SC(C)(C)C)ccc1NC(=O)NCCc1nc[nH]n1,test_scaffolds
Cc1ccccc1C(C)NC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
O=C(Nc1ccc2ccccc2c1)c1cnc(C2CCCO2)s1,test_scaffolds
COc1cccc(CNC(=O)Cc2cccc(OCC#N)c2)c1,test_scaffolds
COc1ccccc1CNC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2ccc(F)cc2)c1,test_scaffolds
O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1scnc1C1CC1,test_scaffolds
N#CCOc1cccc(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,test_scaffolds
COCC(C)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(Nc1nccs1)c1cnc(C2CCCO2)s1,test_scaffolds
COc1ccc(COCCCC(=O)N2CCCC(C)C2)cc1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCCC(C)C2)c1C1CC1,test_scaffolds
CC(=O)c1ccc(Oc2ccc(C(=O)N3CCOCC3)cc2)cc1,test_scaffolds
CC(=O)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
COc1ccc(CNC(=O)NCc2ccc(S(C)=O)cc2)cc1C,test_scaffolds
CSc1ccc(CN(C)C(=O)Cc2cccc(OCC#N)c2)cc1,test_scaffolds
Cc1cc(C#N)ccc1Oc1ccc(C(=O)N2CCOCC2)cc1,test_scaffolds
CN(Cc1cccc(Cl)c1)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CCC(C)n1ncc(C(=O)N(C)Cc2cccnc2)c1C1CC1,test_scaffolds
Cc1cc(C(=O)NCCc2cc3ccccc3[nH]2)n(C)n1,test_scaffolds
Cc1cc(C(=O)Nc2c(C)cnn2C2CCCc3ccccc32)n(C)n1,test_scaffolds
CCCCNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)NC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)CNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
Cc1ccc(CNC(=O)Cc2cccc(OCC#N)c2)cc1,test_scaffolds
COCC(C)NC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
C=CCNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
COCCNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)NC1CC1,test_scaffolds
C#CCNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)(C)NC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCC(C(=O)OC)CC2)c1C1CC1,test_scaffolds
COc1ccccc1C(NC(=O)Nc1ccccc1)c1ccccn1,test_scaffolds
COc1ccccc1C(NC(=O)NCC1CCCO1)c1ccccn1,test_scaffolds
CC(NC(=O)Cc1cccc(OCC#N)c1)c1ccc(F)cc1F,test_scaffolds
COCCCNC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CC(NC(=O)Cc1cccc(OCC#N)c1)c1ccc(F)c(F)c1,test_scaffolds
COCC(C)NC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
COCCNC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
C#CCNC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
O=C(NCc1ccncc1)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCNC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
Cc1cc2ncc(C(C)NC(C)C(=O)N3CCCCC3)c(C)n2n1,test_scaffolds
CC(C)C(C)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1cc(NC(=O)CSc2nnc(Cc3cccs3)o2)n(C)n1,test_scaffolds
Cc1cc(C)n(CC2CCCCN2c2ccc3nnnn3n2)n1,test_scaffolds
COc1ccc(COCCCC(=O)N2CCCCC2C)cc1,test_scaffolds
CC1CCCCC1NC(=O)c1cnc(C2CCCO2)s1,test_scaffolds
CC(=O)NCCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC=CCCNC(=O)NC1CCCn2nc(COC)nc21,test_scaffolds
C1CC(Nc2nc(C3CC3)ns2)C2CCOC2C1,test_scaffolds
O=C(NC1CCCC(C2CC2)C1)N1CCOC(C2CCCO2)C1,test_scaffolds
N#CCCN(CC1CC1)C(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
O=C(NCC1(CO)CC1)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
O=C(NC1C2CC3CC(C2)CC1C3)N(CCO)C1CC1,test_scaffolds
O=C(CCCc1nc(C2CC2)no1)NC1CC(=O)N(C2CC2)C1,test_scaffolds
O=C1CN(c2nc(C3CC3)ns2)CCN1C1CC1,test_scaffolds
CC(Sc1ccncc1)C(=O)Nc1ncccn1,test_scaffolds
COc1ccc(OC)c(C(=O)NC(C)C(O)Cc2ccccc2)c1,test_scaffolds
COc1ccc(COCCCC(=O)N2CC(C)CC(C)C2)cc1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CC(C)CC(C)C2)c1C1CC1,test_scaffolds
CCC(C)n1ncc(C(=O)NCc2cccnc2)c1C1CC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2cnn(C(C)CC)c2C2CC2)CC1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCCCN2CCOCC2)c1F,test_scaffolds
COCCCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(C)CCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1cc(C2CCCN(Cc3csc(CC(=O)N(C)C)n3)C2)n[nH]1,test_scaffolds
Cc1cc(CC(=O)NC(C)Cc2ccccc2Br)n[nH]1,test_scaffolds
Cc1cc(CC(=O)NC2CC3(CCC3)Oc3ccccc32)n[nH]1,test_scaffolds
Cc1cc(CC(=O)NCC(O)c2ccc(OC(F)F)cc2)n[nH]1,test_scaffolds
Cc1cc(CC(=O)NCC(O)c2cccc(OC(C)C)c2)n[nH]1,test_scaffolds
CCN(CC(=O)NC(C)(C)C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1noc(CCCC(=O)Nc2ccc(Oc3cc(C)[nH]n3)cc2)n1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)NCc2ccco2)n1,test_scaffolds
Cc1cc(-n2nc(C)cc2NC(=O)C2CC3CCC2O3)nc(C)n1,test_scaffolds
COc1ccccc1CN(C)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CC1CCC(NC(=O)c2cnc(C3CCCO3)s2)CC1,test_scaffolds
CS(=O)c1nncn1-c1nccc(OCc2ccccc2)n1,test_scaffolds
O=C(NCc1cccs1)c1cccc(OCC(F)F)n1,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
O=C(c1ccco1)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
CN(Cc1cccc(F)c1)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
Cc1ccccc1CN(C)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
Cc1ccc(CN(C)C(=O)Cc2cccc(OCC#N)c2)cc1,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2ccccc2F)c1,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2cccc(C(F)(F)F)c2)c1,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2ccccc2Cl)c1,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2cccc(Cl)c2)c1,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(OCC#N)c2)cc1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCC(C(N)=O)CC2)c1C1CC1,test_scaffolds
O=C(NCCN1CCOCC1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(NCCN1CCOCC1)c1scnc1C1CC1,test_scaffolds
N#CCOc1cccc(CC(=O)NCCN2CCOCC2)c1,test_scaffolds
N#CCOc1cccc(CC(=O)NC2CCCC2)c1,test_scaffolds
COc1cc(C)nc(Sc2nc(C)c(C)o2)n1,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
Cc1cc(C(=O)NC(C)c2ccncc2)nn1-c1ccc(F)cc1F,test_scaffolds
Cc1cc(OC2CCN(CC(F)(F)F)C2=O)nnc1C,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2cccc(OCC#N)c2)cc1,test_scaffolds
Cc1cc(CN(C)C(=O)C2CC2c2ccc(Cl)cc2)no1,test_scaffolds
Cc1cc(CN(C)C(=O)NCCOc2ncccc2Cl)no1,test_scaffolds
Cc1ccccc1CNC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
Cc1cccc(CN2CCN(C(=O)c3scnc3C3CC3)CC2)c1,test_scaffolds
CC(C)NC(=O)CN1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2cccc(OCC#N)c2)cc1F,test_scaffolds
CC1CCC(N(C)C(=O)c2cnc(C3CCCO3)s2)CC1,test_scaffolds
CCNC(=O)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCCNC(=O)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CCN(Cc1cccs1)C(=O)c1cccc(OCC(F)F)n1,test_scaffolds
CC(NC(=O)Cc1cccc(OCC#N)c1)c1nc2ccccc2[nH]1,test_scaffolds
CC(NC(=O)c1ccc(-n2ccnn2)cc1)c1cc2ccccc2o1,test_scaffolds
CC(C)NC(=O)CN(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CN(Cc1nc2ccccc2s1)C(=O)c1scnc1C1CC1,test_scaffolds
CN(CC(=O)NC(C)(C)C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CN(CCC#N)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2cccc(OCC#N)c2)cc1F,test_scaffolds
CC(C)(C)NC(=O)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1cc(CN(C)C(=O)c2ncoc2-c2cccs2)no1,test_scaffolds
COc1ccc(C)cc1C(C)NC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
Cc1cc(CNC(=O)N2CC(C)OCC2c2ccccc2)no1,test_scaffolds
Cc1cc(Cn2c(C)nnc2-c2cccc(C#N)c2)no1,test_scaffolds
Cn1ccc(NC(=O)c2cccnc2OCC(F)F)n1,test_scaffolds
O=C(NC(c1ccccc1)c1ccco1)c1scnc1C1CC1,test_scaffolds
COc1ccc(COCCCC(=O)N2CCCC(O)C2)cc1,test_scaffolds
COc1ccc(COCCCC(=O)N2CCC(O)CC2)cc1,test_scaffolds
Cc1cc(NC(=O)NCc2cc(Cl)c3c(c2)OCCCO3)no1,test_scaffolds
Cc1cc(OCC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)no1,test_scaffolds
Cc1cc(CN2CCN(c3cc(NCC4CC4)ncn3)CC2)on1,test_scaffolds
Cc1cc(NC(=O)CNc2cccc3c2CN(c2ccccn2)C3)on1,test_scaffolds
Cc1cc(NC(=O)c2ccco2)sc1C(=O)N(C)CC1CCC1,test_scaffolds
Cc1cc(NC(=O)C2CC(=O)N(C)C2c2cccnc2)sn1,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)N3CCN(CCO)CC3)c(C)n2n1,test_scaffolds
Cc1ccc(C(=O)NC2CCCCC23OCCO3)c(=O)[nH]1,test_scaffolds
Cc1ccc(C)c(C(=O)N2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCC(c3nncn3C(C)C)CC2)c(C)c1,test_scaffolds
Cc1ccc(OCC(=O)NCC2(CCO)CCC2)c(C)c1,test_scaffolds
CC(C)(C)n1nccc1NC(=O)C1CCC(F)(F)CC1,test_scaffolds
Cc1c(CCC(=O)Nc2ccnn2C(C)(C)C)cnn1C,test_scaffolds
CCn1nnc2cc(C(=O)Nc3cc(-c4ncco4)ccc3C)ccc21,test_scaffolds
COc1ccc(C(=O)Nc2cc(-c3ncco3)ccc2C)cc1OC,test_scaffolds
Cc1nc2c(s1)C(N(C)CCn1c(=O)oc3cccnc31)CCC2,test_scaffolds
COCc1ccc(C(=O)Nc2cc(-c3ncco3)ccc2C)cc1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)C1CCOCC1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)Cn1cnnn1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)Cc1cccc2cccnc12,test_scaffolds
CC(=O)NCc1ccc(C(=O)Nc2cc(-c3ncco3)ccc2C)cc1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1ccc2ncccc2c1,test_scaffolds
Cc1ccc(C(=O)Nc2cc(-c3ncco3)ccc2C)c(=O)[nH]1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)COc1ccccc1C#N,test_scaffolds
Cc1cc(C(=O)Nc2cc(-c3ncco3)ccc2C)nc(=O)[nH]1,test_scaffolds
COc1cc(C(=O)N(Cc2ccco2)CC2CCCO2)ccc1Cl,test_scaffolds
COCc1nccc(C2CCCN(Cc3cc(C)ccc3OC)C2)n1,test_scaffolds
Cc1ccc(S(=O)(=O)N(CCO)CC2CC2)c(Cl)c1,test_scaffolds
Cc1ccc2cc(C(=O)Nc3cc(-c4ncco4)ccc3C)ccc2n1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCC2CCCO)c(F)c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Nc2cc(-c3ncco3)ccc2C)cc1,test_scaffolds
CN(C(=O)C1CCC(F)(F)CC1)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)COc1ccccc1F,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1ccc2c(c1)nnn2C,test_scaffolds
COc1cccc(C(=O)Nc2cc(-c3ncco3)ccc2C)c1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)CC1C(=O)Nc2ccccc21,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)Cc1ccn[nH]1,test_scaffolds
CCN1CCOC(C(=O)Nc2cc(-c3ncco3)ccc2C)C1,test_scaffolds
NC(=O)c1cc(Cl)ccc1NC(=O)C1CCC(F)(F)CC1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)CC1COC(=O)C1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)C(C)Oc1cccc(C#N)c1,test_scaffolds
CC(C)Cn1ncc(C(=O)N(c2cccnc2)C(C)C)c1C(F)F,test_scaffolds
CC(=O)Nc1cc(C(=O)Nc2cc(-c3ncco3)ccc2C)ccc1C,test_scaffolds
O=C(NC1CC1)c1ccsc1NC(=O)C1CCC(F)(F)CC1,test_scaffolds
COCc1ccccc1C(=O)Nc1cc(-c2ncco2)ccc1C,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)Cc1n[nH]c2ccccc12,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)C(C(C)C)N1CCCC1=O,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1cccc(C(=O)N(C)C)c1,test_scaffolds
CCC(C(=O)Nc1cc(-c2ncco2)ccc1C)N1CCCC1=O,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)Cn1nnnc1C(C)C,test_scaffolds
COc1ccc(C)cc1NC(=O)CCC(=O)NC(C)c1ccccc1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1ccc(C#N)cc1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1ccccc1,test_scaffolds
Cc1ccc(-n2cc(C)cn2)c(NC(=O)c2ccncc2)c1,test_scaffolds
CC(=O)c1ccc(C(=O)Nc2cc(-c3ncco3)ccc2C)cc1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)C(C)Oc1ccc(C#N)cc1,test_scaffolds
CC(=O)c1ccccc1C(=O)Nc1cc(-c2ncco2)ccc1C,test_scaffolds
COC1CCC(CC(=O)Nc2cc(C)nc(C(C)C)n2)CC1,test_scaffolds
COc1cc(C(=O)Nc2cc(C)nc(C(C)C)n2)ccc1Cl,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)CC1CCC1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1cnc2ccccn2c1=O,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)C1CN(C)CCO1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1ccc(C(=O)N(C)C)cc1,test_scaffolds
CNC(=O)c1cccc(C(=O)Nc2cc(-c3ncco3)ccc2C)c1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1ccc2c(c1)[nH]c(=O)n2C,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1ccn2ccnc2c1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)COc1ccccc1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)COc1ccccc1O,test_scaffolds
COC(=O)N1CCN(Cc2ccccc2C(C)(C)C#N)CC1,test_scaffolds
CC(C)(C#N)c1ccccc1CN1CCN(S(N)(=O)=O)CC1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)C(C)NC(=O)c1ccco1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)CCn1cncn1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Nc2cc(-c3ncco3)ccc2C)c1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1ccc(S(C)=O)cc1,test_scaffolds
CCN(C(=O)c1cccc(OCc2noc(C)n2)c1)C(C)C(C)C,test_scaffolds
Cc1noc(COCC(=O)Nc2cc(-c3ncco3)ccc2C)n1,test_scaffolds
COCc1cc(C(=O)Nc2cc(-c3ncco3)ccc2C)ccc1F,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1cccc(NC(N)=O)c1,test_scaffolds
COc1ccc(C(=O)Nc2cc(-c3ncco3)ccc2C)cc1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
Cc1cc(C)c(C(=O)Nc2cc(-c3ncco3)ccc2C)c(=O)[nH]1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1ccc[nH]c1=O,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)c1ccccc1C#N,test_scaffolds
Cc1ccc(=O)n(CC(=O)Nc2cc(-c3ncco3)ccc2C)n1,test_scaffolds
Cc1ncc(Cl)c(C(=O)Nc2cc(-c3ncco3)ccc2C)n1,test_scaffolds
Cc1cc(C(=O)Nc2cc(-c3ncco3)ccc2C)ncn1,test_scaffolds
CC(C)N(C(=O)c1ccnc(OCC(F)F)c1)C1CCCCC1,test_scaffolds
Cc1nonc1NC(=O)c1ccc(Br)cc1-n1cncn1,test_scaffolds
COc1cc(C)ccc1CNC(=O)C(O)c1ccccc1,test_scaffolds
Cc1ccc(CNC(=O)C(C)(C)C#N)c(OC2CCOC2)c1,test_scaffolds
Cc1ccc(CNC(=O)c2ccc(=O)n(C)n2)c(OCC2CC2)c1,test_scaffolds
Cc1ccc(CNC(=O)c2cn[nH]c2C)c(OCC2CCCO2)c1,test_scaffolds
Cc1ncsc1C(=O)N1CCC(Oc2cccc(Cl)c2)C1,test_scaffolds
O=C(C1CC=CC1)N1CCC(Oc2cccc(Cl)c2)C1,test_scaffolds
O=C1CC(CC(=O)N2CCC(Oc3cccc(Cl)c3)C2)CO1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)Nc2[nH]nc(-c3ccc(C)o3)c2C)c1,test_scaffolds
O=C(c1ccncc1)N1CCC(Oc2cccc(Cl)c2)C1,test_scaffolds
Cc1nc(C)c(C(=O)N2CCC(Oc3cccc(Cl)c3)C2)s1,test_scaffolds
CCc1ncc(C(=O)N2CCC(Oc3cccc(Cl)c3)C2)s1,test_scaffolds
Cn1cccc1C(=O)N1CCC(Oc2cccc(Cl)c2)C1,test_scaffolds
CSc1cc(C)ccc1CNC(=O)NCc1nc(C)c(C)o1,test_scaffolds
COc1ccc(C)nc1NS(=O)(=O)Cc1cccc(F)c1,test_scaffolds
CC(C)OC(=O)CCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
c1cncc(CN(Cc2ccco2)c2ccc3nnnn3n2)c1,test_scaffolds
O=C1C(Sc2nncs2)CCCN1Cc1ccccc1,test_scaffolds
COc1ccc(CN(C)c2ncc(Cl)cn2)cc1O,test_scaffolds
COc1ccc(CN(C)c2ncc(Br)cn2)cc1O,test_scaffolds
COc1ccc(CN(C)c2ncc(F)cn2)cc1O,test_scaffolds
Cc1cccc(N2CCN(C(=O)Cc3cccc(OCC#N)c3)CC2)c1,test_scaffolds
CC(NC(=O)c1cccc(-c2ccoc2)c1)C(N)=O,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2ccc(C(F)(F)F)cc2)c1,test_scaffolds
CCCn1c(C)nnc1SC1CCN(C2CC2)C1=O,test_scaffolds
Cc1ccc(CNC(=O)Cc2cccc(OCC#N)c2)cc1F,test_scaffolds
COC(=O)C(CC(C)C)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCCn1c(C)nnc1SC(C)c1nc(C(C)(C)C)no1,test_scaffolds
CCCn1c(C)nnc1SCc1nc(C(C)OC)no1,test_scaffolds
CCCn1c(C)nnc1SCc1nnnn1-c1ccccc1,test_scaffolds
CCCn1c(C)nnc1SCc1ccc(-n2cccn2)cc1,test_scaffolds
CCCn1c(C)nnc1SC(C)c1nc(C(C)C)no1,test_scaffolds
CCCn1c(C)nnc1SCc1nc(CC(C)C)no1,test_scaffolds
CCCn1c(C)nnc1SCc1noc(C2CCCCC2)n1,test_scaffolds
CCCn1c(C)nnc1SC(C)c1nc(CC)no1,test_scaffolds
CCCn1c(C)nnc1SCc1nc(CC)no1,test_scaffolds
CCCc1noc(CSc2nnc(C)n2CCC)n1,test_scaffolds
CCCn1c(C)nnc1SCc1nc(C)no1,test_scaffolds
CCOCCCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCOC(=O)N1CCC(NC(=O)c2ccc(-n3ccnn3)cc2)CC1,test_scaffolds
COC(=O)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC1CCCC(NC(=O)c2cnc(C3CCCO3)s2)C1C,test_scaffolds
CCCCN(CC)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCCN(CC1CC1)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CN(C)C(=O)CN(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCN(CC)C(=O)CN(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(C)CCS(=O)(=O)N(C)c1cccc2ncccc12,test_scaffolds
Cc1cc(NC(=O)c2cc(N3CCCC3=O)ccc2Cl)no1,test_scaffolds
Cc1cc(NC(=O)c2cccc(-c3ccoc3)c2)no1,test_scaffolds
O=C(Nc1ccncc1)c1cc(N2CCCC2=O)ccc1Cl,test_scaffolds
CN(c1cccc2ncccc12)S(=O)(=O)c1c[nH]c2ncccc12,test_scaffolds
O=C(NCCCOC1CCCCC1)c1scnc1C1CC1,test_scaffolds
COCCS(=O)(=O)N(C)c1cccc2ncccc12,test_scaffolds
Cc1ccc(-c2nonc2NC(=O)Cc2c[nH]c3ncccc23)cc1,test_scaffolds
CC(CS(=O)(=O)Nc1cnn(-c2ccccc2)c1)c1ccccc1,test_scaffolds
Cc1ccc(-c2nc(CNC(=O)COc3ccccc3O)co2)cc1,test_scaffolds
C=C(C)CN(CC)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCCCN(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COc1cc[nH]c(=NS(=O)(=O)c2ccc(C#N)nc2)c1,test_scaffolds
Cc1cc(NC(=O)c2cc(N3CCCC3=O)ccc2Cl)ccn1,test_scaffolds
COc1cc[nH]c(=NS(=O)(=O)c2ccc(OC3CCCC3)cc2)c1,test_scaffolds
COc1cc[nH]c(=NS(=O)(=O)Cc2cccc(C(F)(F)F)c2)c1,test_scaffolds
COc1cc[nH]c(=NS(=O)(=O)c2cccnc2)c1,test_scaffolds
CN1CCN(C(=O)c2scnc2C2CC2)C(c2ccccc2)C1,test_scaffolds
COc1cc[nH]c(=NS(=O)(=O)Cc2cccc(F)c2)c1,test_scaffolds
Cc1[nH]nc(C(N)=O)c1NS(=O)(=O)CC(C)c1ccccc1,test_scaffolds
Cc1ccc(-n2[nH]c(C(=O)N3CCC4CCCCC43)cc2=O)cc1,test_scaffolds
CCn1nc(C)c(NS(=O)(=O)CC(C)c2ccccc2)c1C,test_scaffolds
CCCn1cc(NS(=O)(=O)CC(C)c2ccccc2)cn1,test_scaffolds
CC(C)Cn1cc(NS(=O)(=O)CC(C)c2ccccc2)cn1,test_scaffolds
COc1ccc(SCC(=O)NC(c2cnn(C)c2)C(C)(C)C)cc1,test_scaffolds
CC(C)(C)CC(=O)N1CCC(c2nncn2C2CC2)CC1,test_scaffolds
CC(C)(C)CC(CO)NC(=O)c1occc1-c1ccccc1,test_scaffolds
COc1ccc2c(OCC(=O)NC(C)(C)C)ccnc2c1,test_scaffolds
Cc1ccc(-n2nc(C(=O)N3CC(O)C3)c3c2CCCC3)cc1,test_scaffolds
Cc1ccc(C(=O)N(C)CC(C)(C)CN2CCOCC2)cc1C,test_scaffolds
Cc1ccc(NC(=O)NCC2CN(C3CC3)CCO2)cc1Cl,test_scaffolds
Cc1ccc(NC(=O)Nc2cnn(C)c2C(F)F)cc1Cl,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(-c3nnc(N(C)C)o3)cc2)cc1F,test_scaffolds
O=C(Nc1nc(-c2ccccn2)cs1)c1cccc(-c2ccoc2)c1,test_scaffolds
c1csc(-c2noc(-c3scnc3C3CC3)n2)c1,test_scaffolds
c1csc(-c2noc(-c3ccc(-n4ccnn4)cc3)n2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(n3cncn3)CC2)cc1N(C)C,test_scaffolds
Cc1ccc(-c2ccncc2)cc1NC(=O)CNC(N)=O,test_scaffolds
Cc1nc(Cc2noc(-c3cccc(-c4ccoc4)c3)n2)no1,test_scaffolds
CC(C)(C)c1noc(-c2cccc(OCC(F)F)n2)n1,test_scaffolds
c1nc(C2CCCO2)sc1-c1nc(C2CCCCC2)no1,test_scaffolds
N#CCOc1cccc(CC(=O)Nc2ccc3c(c2)CCC3)c1,test_scaffolds
O=C(Cc1noc(-c2ccc(-n3ccnn3)cc2)n1)Nc1ccccc1,test_scaffolds
N#CCOc1cccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
CC(C)Cc1noc(-c2cccc(OCC(F)F)n2)n1,test_scaffolds
COCc1noc(-c2cccc(OCC(F)F)n2)n1,test_scaffolds
Fc1ccc(C2(c3nc(-c4ccncc4)no3)CCOCC2)c(F)c1,test_scaffolds
Cc1coc(-c2ccc(C)c(NC(=O)NCCc3ccccn3)c2)n1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)c1cccc(C2OCCO2)c1,test_scaffolds
COc1cc(CC(=O)NCc2ccc(CO)c(F)c2)ccc1C,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2cccc(OCC(F)F)n2)n1,test_scaffolds
O=C(c1scnc1C1CC1)N1CC=C(c2c[nH]c3ccccc23)CC1,test_scaffolds
CCOC(C)c1noc(-c2cccc(OCC(F)F)n2)n1,test_scaffolds
CNC(=O)Cc1noc(-c2cccc(OCC(F)F)n2)n1,test_scaffolds
Clc1ccc2c(ccn2CCCc2nc(C3CCOC3)no2)c1,test_scaffolds
O=C1CCCN1c1ccc(Cl)c(-c2nc(-c3cnccn3)no2)c1,test_scaffolds
CCCCS(=O)(=O)NCc1nc(-c2cnccn2)no1,test_scaffolds
c1ccc2oc(-c3noc(-c4cnc(C5CCCO5)s4)n3)cc2c1,test_scaffolds
c1cc2c(cc1-c1noc(-c3cnc(C4CCCO4)s3)n1)CCO2,test_scaffolds
c1cn(-c2ccc(-c3nc(-c4ccc5c(c4)CCO5)no3)cc2)nn1,test_scaffolds
Cc1cc(CNC(=O)Cc2cccc(OCC#N)c2)ccc1F,test_scaffolds
Cc1csc(NC(=O)c2cnc(C3CCCO3)s2)n1,test_scaffolds
O=C(Nc1nc2c(s1)CCCC2)c1cnc(C2CCCO2)s1,test_scaffolds
Cc1cnc(NC(=O)c2cnc(C3CCCO3)s2)s1,test_scaffolds
CC(C)c1csc(NC(=O)c2cnc(C3CCCO3)s2)n1,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2cnn(C(C)CC)c2C2CC2)C1,test_scaffolds
N#CCOc1cccc(CC(=O)NC(C(N)=O)c2ccccc2)c1,test_scaffolds
O=C(c1ccc(-n2ccnn2)cc1)N1CCN(c2nccs2)CC1,test_scaffolds
O=C(NCC1(c2ccccc2)CCC1)c1cnc(C2CCCO2)s1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2cccnc2OCC(F)F)o1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
O=C(c1cccc(-c2ccoc2)c1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
CCC(C)n1ncc(C(=O)NCc2ccc(OC)nc2)c1C1CC1,test_scaffolds
CC1CN(C(C)(C)CNC(=O)c2scnc2C2CC2)CC(C)O1,test_scaffolds
N#CCOc1cccc(CC(=O)NC2CCc3ccccc32)c1,test_scaffolds
O=C(NC1CCc2ccccc21)c1cccc(OCC(F)F)n1,test_scaffolds
O=C(Nc1ccc(N2CCOCC2)nc1)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(Nc1cccc(C(=O)NC2CC2)c1)c1cccc(-c2ccoc2)c1,test_scaffolds
CCC(NC(=O)Cc1cccc(OCC#N)c1)c1ccc(Cl)cc1,test_scaffolds
CS(=O)(=O)N1CCC(NC(=O)c2ccc(-n3ccnn3)cc2)CC1,test_scaffolds
O=C(NCCc1cn2ccccc2n1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(NCC(=O)N1CCCC1)c1cnc(C2CCCO2)s1,test_scaffolds
O=C(NCC(=O)N1CCCC1)c1ccc(-n2ccnn2)cc1,test_scaffolds
Cc1cnn(CCNC(=O)Cc2csc(-n3c(C)ccc3C)n2)c1,test_scaffolds
Cc1ccc(N2CCCN(C(=O)CSc3ccccc3)CC2)nn1,test_scaffolds
Cc1ccc(N2CCCN(C(=O)c3cc(F)ccc3F)CC2)nn1,test_scaffolds
Cc1ccc(N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)nn1,test_scaffolds
Cc1ccc(N2CCCN(c3c(C)c(C)nc4ncnn34)CC2)nn1,test_scaffolds
Cc1ccc(C(C)(O)CNC(=O)C(C)Cc2c(C)n[nH]c2C)o1,test_scaffolds
Cc1ccc(C(CNC(=O)C2CCOC2)NC(=O)C2CCOC2)o1,test_scaffolds
Cc1ccc(C2CCCN2C(=O)C2CCN(C(=O)OC(C)(C)C)C2)o1,test_scaffolds
Cc1ccc(C2CN(C(=O)CC3=CCCCC3)CCO2)o1,test_scaffolds
Cc1ccc(C2COCCN2C(=O)COC2CCCC2)o1,test_scaffolds
Cc1ccc(C2COCCN2C(=O)Cc2cccc(F)c2)o1,test_scaffolds
Cc1csc(CCCNC(=O)N2CCOCC2c2ccc(C)o2)n1,test_scaffolds
Cc1ccc(C2COCCN2C(=O)c2cccc(-n3cnnn3)c2)o1,test_scaffolds
Cc1ccc(C2COCCN2C(=O)c2cnn(-c3ccccc3)c2)o1,test_scaffolds
Cc1ccc(CC(=O)Nc2nc3ccc(Cl)cn3n2)o1,test_scaffolds
COCCN(Cc1ccc(C)o1)C(=O)NC1CC(C)C1,test_scaffolds
COCCN(Cc1ccc(C)o1)C(=O)NC1CCc2c(O)cccc21,test_scaffolds
COCCN(Cc1ccc(C)o1)C(=O)c1cc(C)n[nH]1,test_scaffolds
COCCN(Cc1ccc(C)o1)C(=O)c1ccon1,test_scaffolds
Cc1ccc(-c2n[nH]c(NS(=O)(=O)c3ccccc3)c2C)o1,test_scaffolds
Cc1ccc(C(=O)NCCC(=O)N2CCOc3ccccc3C2)s1,test_scaffolds
Cc1ccc(CNC(=O)Nc2nc3c(s2)COCC3)s1,test_scaffolds
COC(C)c1nc(Cc2nc3ccc(C)cc3c(=O)[nH]2)cs1,test_scaffolds
CC(C)(C)NC(=O)CNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCC(CC)NC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)C(C)NC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)NCC(F)(F)F,test_scaffolds
O=C(NC1CCCC(C(F)(F)F)C1)c1cnc(C2CCCO2)s1,test_scaffolds
CC(c1ccc(F)c(F)c1)N(C)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2ccc(NC(N)=O)cc2)c1,test_scaffolds
O=C(NC1CCC(C(F)(F)F)CC1)c1cnc(C2CCCO2)s1,test_scaffolds
CN(C)c1nc(CNc2ccn(-c3ccccc3)n2)ns1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)c1cnc(C2CCCO2)s1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
O=C(Nc1cnc2ccccc2c1)c1scnc1C1CC1,test_scaffolds
N#CCOc1cccc(CC(=O)Nc2cnc3ccccc3c2)c1,test_scaffolds
O=C(c1cccc(-c2ccoc2)c1)N1CCCC1c1ccncc1,test_scaffolds
CC(C)C(CNC(=O)c1ccc(-n2ccnn2)cc1)N1CCOCC1,test_scaffolds
CC(C)C(CNC(=O)c1scnc1C1CC1)N1CCOCC1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)NC1CCCc2occc21,test_scaffolds
CN(C)c1nc(CNc2ccc3c(c2)C(=O)NC3)ns1,test_scaffolds
CC(C)CC(CNC(=O)c1scnc1C1CC1)N1CCOCC1,test_scaffolds
CN(C)c1nc(CNc2ccc3oc(=O)n(C)c3c2)ns1,test_scaffolds
CCOc1ccc(F)c(C(=O)Nc2nncs2)c1F,test_scaffolds
CCC(C)n1ncc(C(=O)Nc2nncs2)c1C1CC1,test_scaffolds
O=C(Nc1cccc2cnccc12)c1cnc(C2CCCO2)s1,test_scaffolds
O=C(Nc1cccc2cnccc12)c1cccc(OCC(F)F)n1,test_scaffolds
CCCN(CCC)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCc3ccccc32)c1C1CC1,test_scaffolds
CCc1ccc(CNC(=O)NCc2ccnc(OC3CCC3)c2)s1,test_scaffolds
O=C(c1scnc1C1CC1)N1CCN(CCO)CC1,test_scaffolds
CCOc1ccc(F)c(C(=O)Nc2nnc(CC)s2)c1F,test_scaffolds
CCc1nnc(NC(=O)c2cnn(C(C)CC)c2C2CC2)s1,test_scaffolds
O=C(Nc1nnc(C2CC2)s1)c1scnc1C1CC1,test_scaffolds
Cc1ccc(CNC(=O)NCc2ccnc(OC3CCC3)c2)s1,test_scaffolds
CCOc1ccc(F)c(C(=O)Nc2nnc(CC(C)C)s2)c1F,test_scaffolds
CCC(C)n1ncc(C(=O)Nc2nnc(CC(C)C)s2)c1C1CC1,test_scaffolds
CC(C)n1nccc1NC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(Nc1ccccc1N1CCCC1)c1scnc1C1CC1,test_scaffolds
O=C(c1scnc1C1CC1)N(Cc1ccccc1)Cc1ccco1,test_scaffolds
CC(C)C(C)(C#N)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(C)(C)c1csc(NC(=O)c2cnc(C3CCCO3)s2)n1,test_scaffolds
O=C(CNc1ccn(-c2ncccc2Cl)n1)N1CCCC1,test_scaffolds
Cc1ccc2nc(NC(=O)C3CNC(=O)N3)sc2c1,test_scaffolds
COC(=O)C(C)(C)N(C)C(=O)c1cccc2ccc(C)nc12,test_scaffolds
Cc1ccc2cccc(C(=O)NCc3nncn3-c3ccccc3)c2n1,test_scaffolds
CC(=O)NCCCOc1cccc2ccc(C)nc12,test_scaffolds
Cc1ccc2nc(COC(=O)c3cc(C4CC4)on3)cc(=O)n2c1,test_scaffolds
Cc1cccc(C(=O)N2CCC(c3nncn3C(C)C)CC2)c1,test_scaffolds
Cc1cccc(CC(=O)NCCc2noc(-c3ccccn3)n2)c1,test_scaffolds
Cc1cccc(CN(Cc2ccccn2)Cc2cnc(C)cn2)c1,test_scaffolds
Cc1cccc(CNC(=O)Cc2cccc(OCC#N)c2)c1,test_scaffolds
Cc1cccc(CNc2cnn(-c3nccs3)c2)c1,test_scaffolds
Cc1cccc(OC(C)C(=O)NCC(O)c2ccncc2)c1,test_scaffolds
Cc1cccc(OC(C)C(=O)Nc2cccc(-n3cnnc3C)c2)c1,test_scaffolds
O=C1C(Nc2ccn(-c3ncccc3Cl)n2)CCN1C1CC1,test_scaffolds
Clc1cccnc1-n1ccc(NCc2noc(C3CC3)n2)n1,test_scaffolds
CCC(C)C(=O)CSc1nnc(NC2CC2)s1,test_scaffolds
Cc1cccc(OCCN(Cc2ccccn2)S(C)(=O)=O)c1,test_scaffolds
CCC(C)C(=O)CSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
N#CC1(NC(=O)c2cnc(C3CCCO3)s2)CCCCC1,test_scaffolds
O=C(Nc1ccc(-c2nccs2)cc1)c1scnc1C1CC1,test_scaffolds
O=C(c1ccc(-n2ccnn2)cc1)N1CCCC2CCCCC21,test_scaffolds
CCCc1nnc(NC(=O)c2c(F)ccc(OCC)c2F)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cnn(C(C)CC)c2C2CC2)s1,test_scaffolds
CCC(C)C(=O)CSc1nnnn1CC1CCCO1,test_scaffolds
CCNC(=O)CN(CC)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(C)Cn1nccc1NC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(c1scnc1C1CC1)N(Cc1cccs1)CC1CCCO1,test_scaffolds
Cc1ccc(-c2n[nH]c(NC(=O)c3ccc(-n4ccnn4)cc3)n2)cc1,test_scaffolds
O=C(Nc1cnc(-c2ccccc2)nc1)c1ccc(-n2ccnn2)cc1,test_scaffolds
CC(CNC(=O)Nc1cccnc1)c1nc(-c2ccccc2)no1,test_scaffolds
CC(CNC(=O)c1cc(C#N)cn1C)c1nc(-c2ccccc2)no1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCC(C)c2nc(-c3ccccc3)no2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)N1CCCC1,test_scaffolds
CCn1cc(NC(=O)NCc2ccnc(OC3CCC3)c2)ccc1=O,test_scaffolds
NS(=O)(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCC(C)C(=O)CSc1nnc(N(C(C)=O)C2CC2)s1,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2ccc(O)cc2)c1,test_scaffolds
COc1ccccc1C(NC(=O)Nc1ccncc1)c1ccccn1,test_scaffolds
Cc1csc(C(C)NC(=O)NCc2ccnc(OC3CCC3)c2)n1,test_scaffolds
CC1CC1NC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
Cn1ccsc1=NC(=O)c1cccnc1OCC(F)F,test_scaffolds
NS(=O)(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
O=C(Nc1ccn(-c2ccccc2)n1)c1cccc(OCC(F)F)n1,test_scaffolds
Cn1cc(C#N)cc1C(=O)NC1(c2ccc(F)cc2F)CCOCC1,test_scaffolds
N#Cc1c[nH]c(C(=O)NC2(c3ccc(F)cc3F)CCOCC2)c1,test_scaffolds
O=C(c1cnc(C2CCCO2)s1)N1CCC(c2ccccc2)CC1,test_scaffolds
O=C(Nc1cccc(C#Cc2ccccn2)c1)c1scnc1C1CC1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)c3cnc(C4CCCO4)s3)cc12,test_scaffolds
O=C(NCCc1cccnc1)c1cccc(OCC(F)F)n1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCCc2cccnc2)c1F,test_scaffolds
N#CCOc1cccc(CC(=O)Nc2ccc(-n3ccnc3)cc2)c1,test_scaffolds
CCC(C)C(=O)Cn1c(-c2ccccc2)noc1=O,test_scaffolds
Cc1ccc(NC(=O)N2CCOCC2C2CC2)s1,test_scaffolds
Cc1cccc(-n2cc(C(=O)Nc3cnn(C(C)(C)C)c3)nn2)c1,test_scaffolds
Cc1cccc(NC2CCN(c3sccc3C#N)C2=O)c1C(N)=O,test_scaffolds
CCOc1ccc(F)c(C(=O)Nc2nnc(C(C)C)s2)c1F,test_scaffolds
CCC(C)n1ncc(C(=O)Nc2nnc(C(C)C)s2)c1C1CC1,test_scaffolds
O=C(Nc1ccc2c(c1)OCO2)N1CCOCC1C1CC1,test_scaffolds
O=C(Nc1cccc2cccnc12)N1CCOCC1C1CC1,test_scaffolds
CCC(C)C(=O)Cn1c(-c2ccccc2C)noc1=O,test_scaffolds
O=C(Nc1ccc2[nH]ccc2c1)c1scnc1C1CC1,test_scaffolds
CC(C)NC(=O)CCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCC(C)C(=O)Cn1c(-c2ccc(OC)c(OC)c2)noc1=O,test_scaffolds
COc1ccc(C(C)N(C)C(=O)Cc2cccc(OCC#N)c2)cc1,test_scaffolds
O=C(NCCOCC(F)(F)F)c1cccc(-c2ccoc2)c1,test_scaffolds
CCC(C)C(=O)CSc1ccnc2ccccc12,test_scaffolds
CCC(C)C(=O)CSc1nncn1-c1ccc(OC)nc1,test_scaffolds
CCOC(=O)CC(C)CNC(=O)Nc1cccc2cccnc12,test_scaffolds
Cc1cccc(C(=O)NCC(O)c2cccnc2)n1,test_scaffolds
Cc1cccc(=NS(=O)(=O)CCc2ccccc2)[nH]1,test_scaffolds
Cc1cccc(=NS(=O)(=O)Cc2cccc(F)c2)[nH]1,test_scaffolds
Cc1cccc2c1N(C(=O)CC1OCCc3ccccc31)CC2,test_scaffolds
Cc1cccc2c1N(Cc1nc3c(c(=O)[nH]c(=O)n3C)n1C)CC2,test_scaffolds
CC(=O)N1CCC(C(=O)N2CCCc3cccc(C)c32)C1,test_scaffolds
COCc1ccccc1CNc1c(C#N)cnc2c(C)cccc12,test_scaffolds
Cc1csc(=O)n1Cc1cc(=O)n2c(C)cccc2n1,test_scaffolds
Cc1ccc(N2CCCN(C(=O)c3ccccc3C)CC2)nn1,test_scaffolds
Cc1ccccc1C(NC(=O)N1CCNC(=O)CC1)C(C)(C)C,test_scaffolds
Cc1ccccc1C(CC(=O)Nc1nc(C2CC2)cs1)NC(N)=O,test_scaffolds
Cc1ccccc1C1CC1C(=O)N1CCN(C2CC2)C(=O)C1,test_scaffolds
Cc1ccccc1C1CCCN1C(=O)NCc1ccnn1C,test_scaffolds
Cc1ccccc1CC(=O)NCc1ccc(S(C)(=O)=O)c(C)c1,test_scaffolds
Cc1ccccc1CCNC(=O)c1ccc(N2CCCC2)nn1,test_scaffolds
O=C(Nc1n[nH]c(-c2ccco2)n1)c1cccc(OCC(F)F)n1,test_scaffolds
O=C(NCC(F)(F)F)c1cccc(-c2ccoc2)c1,test_scaffolds
CC=CCCNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)Nc1cccc2cccnc12,test_scaffolds
CCC(C)C(NC(=O)c1cccc(-c2ccoc2)c1)C(=O)OC,test_scaffolds
Cc1ccccc1NC(=O)Cn1cnc2c(NC(C)C)ncnc21,test_scaffolds
COC(=O)CCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCC(C)C(=O)CSc1nnc(-c2cnccn2)n1CC,test_scaffolds
Cc1nc(CNC(=O)NCc2ccnc(OC3CCC3)c2)no1,test_scaffolds
Cc1cnc(CNC(=O)NCc2ccnc(OC3CCC3)c2)s1,test_scaffolds
Cc1cc2c(=O)n(Cc3nc(CCC(C)C)no3)cnc2s1,test_scaffolds
COC(C)(C)CNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
Cc1nc2ccc(NC(=O)c3cccnc3OCC(F)F)cc2o1,test_scaffolds
CC(c1cc2ccccc2o1)N(C)C(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
Cc1cc2c(=O)n(Cc3cc(Cl)c4c(c3)OCCO4)cnc2s1,test_scaffolds
CCc1cnc(CNC(=O)NCc2ccnc(OC3CCC3)c2)s1,test_scaffolds
Cc1cc2c(=O)n(CC(=O)NCCCC3CCCCC3)cnc2s1,test_scaffolds
Cc1cc2c(=O)n(CC(=O)N3CCOC4CCCCC43)cnc2s1,test_scaffolds
COc1cc(CN(C)C(=O)Cc2cccc(OCC#N)c2)ccc1O,test_scaffolds
O=C(NCCC(F)(F)F)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)(C)OC(=O)C(NC(=O)c1cc(C#N)c[nH]1)c1ccccc1,test_scaffolds
Cc1cc2c(=O)n(CCOCCOc3ccccc3)cnc2s1,test_scaffolds
CN(Cc1ccncc1)c1ccc(S(=O)(=O)C(C)(C)C)nc1,test_scaffolds
CC(C)(C)S(=O)(=O)c1ccc(NCC(O)c2ccco2)cn1,test_scaffolds
CN(Cc1ccc(F)c(F)c1)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CC(CNC(=O)NCc1ncnn1C)c1nc(-c2ccccc2)no1,test_scaffolds
CCCc1noc(Cn2cnc3sc(C)cc3c2=O)n1,test_scaffolds
O=C(c1cccnc1OCC(F)F)N1CCc2[nH]ncc2C1,test_scaffolds
CC(C)(C)c1n[nH]cc1CNc1cnn(CC2CCCO2)c1,test_scaffolds
Cc1csc(NC(=O)Cn2cnc3sc(C)cc3c2=O)n1,test_scaffolds
CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NCc1n[nH]c(=O)[nH]1,test_scaffolds
Cc1nc(CNC(=O)NCc2ccnc(OC3CCC3)c2)sc1C,test_scaffolds
CCCC1CC1NC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
Cc1cc2c(=O)n(CC(=O)Nc3nccs3)cnc2s1,test_scaffolds
Cc1cccc(-c2nnc(Cn3cnc4sc(C)cc4c3=O)o2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)NCC(F)F,test_scaffolds
COC(C)c1noc(Cn2cnc3sc(C)cc3c2=O)n1,test_scaffolds
O=C(Nc1cccc(NC(=O)C2CC2)c1)c1scnc1C1CC1,test_scaffolds
Cc1cc2c(=O)n(CCc3ccncc3)cnc2s1,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)c1cccnc1OCC(F)F,test_scaffolds
CCc1nnc(Cn2cnc3sc(C)cc3c2=O)n1C,test_scaffolds
COCCc1noc(Cn2cnc3sc(C)cc3c2=O)n1,test_scaffolds
Cc1cc2c(=O)n(CC(=O)N(C(C)C)C3CCCC3)cnc2s1,test_scaffolds
Cc1cc2c(=O)n(Cc3nnc(C)n3C)cnc2s1,test_scaffolds
Cc1cc2c(=O)n(CC(=O)NC3(C#N)CCCC3)cnc2s1,test_scaffolds
O=C(c1scnc1C1CC1)N1CCC2(CC1)OCCO2,test_scaffolds
Cc1noc(Cn2cnc3sc(C)cc3c2=O)n1,test_scaffolds
Cc1cnc(C(C)NC(=O)NCc2ccnc(OC3CCC3)c2)s1,test_scaffolds
CCNC(=O)CN1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
CC(CNC(=O)NCC1(C)CCC1)c1nc(-c2ccccc2)no1,test_scaffolds
Cc1ccccc1-c1noc(C(C)Sc2cn[nH]n2)n1,test_scaffolds
CCOC(=O)CC(C)CNC(=O)NC1CCCn2ncnc21,test_scaffolds
CS(=O)(=O)NCCCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1cc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCO4)cnc2s1,test_scaffolds
Cc1ccc(-c2nnc(Cn3cnc4sc(C)cc4c3=O)o2)cc1,test_scaffolds
Cc1cc2c(=O)n(Cc3csc(C4CCCO4)n3)cnc2s1,test_scaffolds
O=C(NC1CCCc2occc21)c1ccc(-n2ccnn2)cc1,test_scaffolds
CC(NC(=O)NCc1ccnc(OC2CCC2)c1)C(C)(C)C,test_scaffolds
Cc1cc2c(=O)n(Cc3nnc(-c4ccccc4C)o3)cnc2s1,test_scaffolds
CN(C)C(=O)CCNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
Cc1cc2c(=O)n(Cc3nc(Cc4ccccc4)no3)cnc2s1,test_scaffolds
Cc1cc2c(=O)n(Cc3nc(CC(C)C)no3)cnc2s1,test_scaffolds
CCCCc1noc(Cn2cnc3sc(C)cc3c2=O)n1,test_scaffolds
Cc1cc2c(=O)n(Cc3nnc(-c4ccc(C#N)cc4)o3)cnc2s1,test_scaffolds
Cc1cc2c(=O)n(Cc3ccc4c(c3)OCCO4)cnc2s1,test_scaffolds
CCC(C)n1ncc(C(=O)NCc2cccnc2OC)c1C1CC1,test_scaffolds
CC(NC(=O)c1cc(N2CCCC2=O)ccc1Cl)C1CCCO1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)NC1C=CC(CO)C1,test_scaffolds
CCOC(C)c1noc(Cn2cnc3sc(C)cc3c2=O)n1,test_scaffolds
Cc1cc2c(=O)n(Cc3noc(C4CCOCC4)n3)cnc2s1,test_scaffolds
Cc1cc2c(=O)n(Cc3nc(C(C)OCC(C)C)no3)cnc2s1,test_scaffolds
CCC(NC(=O)NCc1ccnc(OC2CCC2)c1)c1noc(C)n1,test_scaffolds
Cc1cc2c(=O)n(CC(=O)NC3CCCC3)cnc2s1,test_scaffolds
Cc1cccnc1CNc1ccc(S(=O)(=O)C(C)(C)C)nc1,test_scaffolds
Cc1cccnc1NS(=O)(=O)Cc1cccc(F)c1,test_scaffolds
Cc1ccc(C2CN(C(=O)Nc3c(C)ccn(C)c3=O)CCO2)o1,test_scaffolds
O=c1cc(C2CCC2)ncn1CC#Cc1ccc(Cl)cc1,test_scaffolds
CS(=O)(=O)c1ccc(OCCn2cnc(C3CCC3)cc2=O)cc1,test_scaffolds
CSc1ccc(OCCn2cnc(C3CCC3)cc2=O)cc1,test_scaffolds
O=c1cc(C2CCC2)ncn1Cc1nc2ccc(F)cc2o1,test_scaffolds
Cc1ccn(-c2ccc(NC3c4ccccc4CC3O)nn2)n1,test_scaffolds
O=C(Cn1cnc(C2CCC2)cc1=O)NC1CCC2(CC1)OCCO2,test_scaffolds
CNC(=O)c1ccc(CNC(=O)Cc2cccc(OCC#N)c2)cc1,test_scaffolds
CC(CNC(=O)NCCC1CCC1)c1nc(-c2ccccc2)no1,test_scaffolds
O=c1cc(C2CCC2)ncn1CCOc1ccccc1F,test_scaffolds
O=c1cc(C2CCC2)ncn1CC#Cc1ccccc1Cl,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2cccc(F)c2)c1,test_scaffolds
O=c1cc(C2CCC2)ncn1CC#Cc1ccc(F)cc1,test_scaffolds
O=c1cc(C2CCC2)ncn1CCOc1ccccc1C(F)(F)F,test_scaffolds
Cc1ccc(C(C)NC(=O)Cc2cccc(OCC#N)c2)cc1,test_scaffolds
O=C(Cn1cnc(C2CCC2)cc1=O)c1ccc2c(c1)CCCC2,test_scaffolds
CCOc1ccc(OCCn2cnc(C3CCC3)cc2=O)cc1,test_scaffolds
O=c1cc(C2CCC2)ncn1CCOc1ccc(F)cc1,test_scaffolds
O=C(Cn1cnc(C2CCC2)cc1=O)N1CCCc2ccccc21,test_scaffolds
Cc1ccnc(-n2cc(S(=O)(=O)N3CC(C)OCC3C)cn2)c1,test_scaffolds
Cc1ccoc1C(=O)N1CCCCC1CNS(C)(=O)=O,test_scaffolds
Cc1ccoc1C(=O)N1CCN(C(=O)c2ccccc2O)CC1,test_scaffolds
Cc1ccoc1C(=O)N1CCOC(C)(c2cnn(C)c2)C1,test_scaffolds
Cc1ccsc1C1CC1C(=O)Nc1ccc(C(N)=O)nc1,test_scaffolds
Cc1cn2c(CCC(=O)Nc3ccnn3C3CCCC3)csc2n1,test_scaffolds
Cc1c[nH]c(=NC(=O)c2cccc3ncccc23)[nH]1,test_scaffolds
Cc1cnc(C(C)(C)NC(=O)NCCNc2ncccc2C#N)s1,test_scaffolds
COCCC1(CNC(=O)Nc2ccc(-n3cc(C)cn3)c(F)c2)CC1,test_scaffolds
Cc1cnn(-c2ccncc2NC(=O)Cc2cccc3cccnc23)c1,test_scaffolds
Cc1coc(-c2cccc(NC(=O)NC(C)C3CCOCC3)c2)n1,test_scaffolds
COC(=O)c1ccoc1Cn1c(C)csc1=O,test_scaffolds
Cc1csc(=O)n1Cc1cc(=O)n2cc(Cl)ccc2n1,test_scaffolds
Cc1csc(=O)n1Cc1cc(=O)n2ccccc2n1,test_scaffolds
COC(=O)c1ccc(Cn2c(C)csc2=O)o1,test_scaffolds
CC(c1ccccc1F)N(C)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
COc1cccc(OCCn2cnc(C3CCC3)cc2=O)c1,test_scaffolds
COC(=O)Cn1cc(CCn2cnc(C3CCC3)cc2=O)nn1,test_scaffolds
COc1cc(C#N)ccc1OCCn1cnc(C2CCC2)cc1=O,test_scaffolds
O=c1cc(C2CCC2)ncn1Cc1nc2cc(F)ccc2o1,test_scaffolds
O=C(Cn1cnc(C2CCC2)cc1=O)N(C1CCCC1)C1CC1,test_scaffolds
COc1ccccc1C(NC(=O)NC1CC=CC1)c1ccccn1,test_scaffolds
O=c1cc(C2CCC2)ncn1CCOc1ccccc1,test_scaffolds
O=C(Cn1cnc(C2CCC2)cc1=O)NCCC1=CCCCC1,test_scaffolds
Cc1ccc(CNC(=O)Cc2cccc(OCC#N)c2)c(C)c1,test_scaffolds
Cc1cccc(OCCn2cnc(C3CCC3)cc2=O)c1,test_scaffolds
O=c1cc(C2CCC2)ncn1CC#Cc1cccc(Cl)c1,test_scaffolds
CCC1CCC(NC(=O)c2cnc(C3CCCO3)s2)CC1,test_scaffolds
CS(=O)(=O)c1cccc(OCCn2cnc(C3CCC3)cc2=O)c1,test_scaffolds
CCc1oc(C(=O)OC)cc1Cn1cnc(C2CCC2)cc1=O,test_scaffolds
Cc1ccccc1Cc1nnc(Cn2cnc(C3CCC3)cc2=O)o1,test_scaffolds
CC1CCCC(NC(=O)c2cnc(C3CCCO3)s2)C1,test_scaffolds
COC(=O)c1cccc(OCCn2cnc(C3CCC3)cc2=O)c1,test_scaffolds
CC(C)N(C(=O)Cn1cnc(C2CCC2)cc1=O)C1CCCC1,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2cccc(C#N)c2)c1,test_scaffolds
Cc1nc(CNC(=O)NCc2ccnc(OC3CCC3)c2)oc1C,test_scaffolds
CCC(NC(=O)Cc1cccc(OCC#N)c1)c1cccc(Cl)c1,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2ccc(C#N)cc2)c1,test_scaffolds
N#CC1(NC(=O)Cn2cnc(C3CCC3)cc2=O)CCCC1,test_scaffolds
COc1ccc(OCCn2cnc(C3CCC3)cc2=O)cc1,test_scaffolds
Cc1ccc(C)c(OCCn2cnc(C3CCC3)cc2=O)c1,test_scaffolds
NS(=O)(=O)c1ccc(OCCn2cnc(C3CCC3)cc2=O)cc1,test_scaffolds
CCc1cccc(OCCn2cnc(C3CCC3)cc2=O)c1,test_scaffolds
O=c1cc(C2CCC2)ncn1Cc1cc(=O)n2ccccc2n1,test_scaffolds
O=c1cc(C2CCC2)ncn1CC#Cc1ccc(OC(F)(F)F)cc1,test_scaffolds
O=c1cc(C2CCC2)ncn1Cc1ncc(-c2cccs2)o1,test_scaffolds
Cc1nc(Cn2cnc(C3CCC3)cc2=O)oc1C,test_scaffolds
CN(Cc1cccc(C#N)c1)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
O=c1cc(C2CCC2)ncn1CCOc1ccc(Cl)cc1,test_scaffolds
COc1ccccc1OCCn1cnc(C2CCC2)cc1=O,test_scaffolds
COc1ccccc1C(C)N(C)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
O=c1cc(C2CCC2)ncn1CCOc1ccccc1Cl,test_scaffolds
Cc1ccccc1OCCn1cnc(C2CCC2)cc1=O,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
O=c1cc(C2CCC2)ncn1Cc1csc(C2CCCO2)n1,test_scaffolds
CNC(=O)C(C)(C)CNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(c1cc(F)ccc1F)N(C)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
O=c1cc(C2CCC2)ncn1CCOc1cccc(Br)c1,test_scaffolds
Cc1ccc2c(Cn3cnc(C4CCC4)cc3=O)cc(=O)oc2c1C,test_scaffolds
O=c1cc(C2CCC2)ncn1Cc1nc2cc(C(F)(F)F)ccc2o1,test_scaffolds
CCN(Cc1cccc(C)c1)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CC(C)CC(C)NC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCN(Cc1ccccc1C)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
COC(=O)c1occc1Cn1cnc(C2CCC2)cc1=O,test_scaffolds
O=C(NCCC1=CCOCC1)NCc1ccnc(OC2CCC2)c1,test_scaffolds
N#Cc1ccc(OCCn2cnc(C3CCC3)cc2=O)cc1,test_scaffolds
Cc1cc2oc(=O)cc(Cn3cnc(C4CCC4)cc3=O)c2cc1C,test_scaffolds
N#Cc1cccc(OCCn2cnc(C3CCC3)cc2=O)c1,test_scaffolds
O=c1cc(C2CCC2)ncn1Cc1noc(C2CCOCC2)n1,test_scaffolds
O=C(OCn1cnc(C2CCC2)cc1=O)c1ccccc1,test_scaffolds
Cc1csc(C(C)NC(=O)N2CCN(c3cccs3)CC2)n1,test_scaffolds
N#Cc1ccccc1OCCn1cnc(C2CCC2)cc1=O,test_scaffolds
CC(CNC(=O)NC(C)C1CCC1)c1nc(-c2ccccc2)no1,test_scaffolds
Cc1csc(C(NC(=O)C2CCN(C(=O)C(C)C)CC2)C2CC2)n1,test_scaffolds
Cc1csc(CCCNC(=O)C#Cc2ccc3c(c2)OCO3)n1,test_scaffolds
O=c1cc(C2CCC2)ncn1CCOc1cccc(F)c1,test_scaffolds
O=c1cc(C2CCC2)ncn1Cc1cnn(-c2ccccc2)c1,test_scaffolds
CCc1ccc2c(Cn3cnc(C4CCC4)cc3=O)cc(=O)oc2c1,test_scaffolds
Cc1cccc(C)c1OCCn1cnc(C2CCC2)cc1=O,test_scaffolds
Cc1csc(CNC(=O)N(C)Cc2ccc(S(C)=O)cc2)n1,test_scaffolds
O=C(Cn1cnc(C2CCC2)cc1=O)NC1CCCC1,test_scaffolds
Cc1csc(N(C)C(=O)c2cnc3n2CCCC3)n1,test_scaffolds
Cc1ccc2c(Cn3cnc(C4CCC4)cc3=O)cc(=O)oc2c1,test_scaffolds
Cc1csc(N(C(=O)c2cc3c(C)nn(C)c3s2)C2CC2)n1,test_scaffolds
Cc1csc(N(C(=O)c2ccc3c(c2)[nH]c(=O)n3C)C2CC2)n1,test_scaffolds
Cc1csc(NC(=O)c2cnc3n2CCCC3)n1,test_scaffolds
CC(C)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2cccc(C(N)=O)c2)c1,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(OCC#N)c2)cc1F,test_scaffolds
O=C(Nc1nc(C2CC2)cs1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(Nc1nc(C2CC2)cs1)c1cccc(OCC(F)F)n1,test_scaffolds
CNC(=O)c1cccc(CNC(=O)Cc2cccc(OCC#N)c2)c1,test_scaffolds
O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(-n2ccnn2)cc1,test_scaffolds
Cn1nccc1CNC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
Cn1nccc1CNC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCc2ccnn2C)c1F,test_scaffolds
Cn1cnnc1C1CCN(C(=O)c2cccc(-c3ccoc3)c2)CC1,test_scaffolds
CC(C)CCN(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCN(CC(C)C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COCCN(CC(C)C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCN(CCO)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCCn1c(C)nnc1SCc1ccc(F)c2cccnc12,test_scaffolds
CCCn1c(C)nnc1SCc1cccc2c1OCCO2,test_scaffolds
CCCn1c(C)nnc1SCc1ccc(-n2nc(C)cc2C)cc1,test_scaffolds
CCCn1c(C)nnc1SCc1cc(=O)c(O)co1,test_scaffolds
CCCn1c(C)nnc1SCC(=O)N(C1CCCC1)C1CC1,test_scaffolds
CCCn1c(C)nnc1SC(C)c1nnnn1-c1ccccc1,test_scaffolds
O=C(CCCn1ccc2cc(Cl)ccc21)Nc1cn[nH]c1,test_scaffolds
CCCn1c(C)nnc1SCc1nnnn1-c1c(C)cccc1C,test_scaffolds
CCCn1c(C)nnc1SCc1nnc(C2CC2)o1,test_scaffolds
CCCn1c(C)nnc1SCc1cc(F)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)c2ccc(-n3ccnn3)cc2)n(C)n1,test_scaffolds
CCCn1c(C)nnc1SC1CCc2c(F)cc(F)cc21,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2ccnc(-n3cccn3)c2)c1,test_scaffolds
Cc1cc2cc(NC(=O)c3scnc3C3CC3)ccc2[nH]1,test_scaffolds
CCCn1c(C)nnc1SC1CCN(c2sccc2C#N)C1=O,test_scaffolds
Cc1cc(CN(C)C(=O)c2cnc(C3CCCO3)s2)no1,test_scaffolds
CCCn1c(C)nnc1SCC(=O)NCC1Cc2ccccc2O1,test_scaffolds
CC(=O)c1ccc(Oc2ccc(C(=O)N3CCOCC3C)cc2)cc1,test_scaffolds
CC(CNC(=O)c1scnc1C1CC1)N1CCc2ccccc21,test_scaffolds
O=C1CCc2cc(NC(=O)c3ccc(-n4ccnn4)cc3)ccc2N1,test_scaffolds
CCCn1c(C)nnc1SCc1cccc2cccnc12,test_scaffolds
CC(CNC(=O)c1ccc(-n2ccnn2)cc1)N1CCOCC1,test_scaffolds
CC(CNC(=O)c1scnc1C1CC1)N1CCOCC1,test_scaffolds
CCCn1c(C)nnc1SCCc1ccccn1,test_scaffolds
CC(CNC(=O)Cc1cccc(OCC#N)c1)N1CCOCC1,test_scaffolds
O=C(NCC1Cc2ccccc2O1)c1scnc1C1CC1,test_scaffolds
O=C(NCCC1CCCCC1)c1cnc(C2CCCO2)s1,test_scaffolds
CC(=O)c1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)cc1,test_scaffolds
CC(=O)c1ccc(OC(=O)c2scnc2C2CC2)cc1,test_scaffolds
COC(=O)c1ccccc1OC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
COC(=O)c1ccccc1OC(=O)c1scnc1C1CC1,test_scaffolds
O=C(OC1CCCCC1)c1cnc(C2CCCO2)s1,test_scaffolds
O=C(Oc1ccccc1F)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(Oc1ccccc1F)c1scnc1C1CC1,test_scaffolds
Cc1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)cc1,test_scaffolds
Cc1cccc(OC(=O)c2ccc(-n3ccnn3)cc2)c1,test_scaffolds
Cc1ccccc1OC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(Oc1ccc(F)cc1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(Oc1ccc(F)cc1)c1scnc1C1CC1,test_scaffolds
O=C(Oc1ccccc1)c1cc(N2CCCC2=O)ccc1Cl,test_scaffolds
O=C(Oc1ccccc1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(Nc1cccc(-n2cnnc2)c1)c1cnc(C2CCCO2)s1,test_scaffolds
N#Cc1ccc(OC(=O)c2cc(N3CCCC3=O)ccc2Cl)cc1,test_scaffolds
O=C(Nc1cccc(-n2cnnc2)c1)c1cccc(OCC(F)F)n1,test_scaffolds
N#Cc1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)cc1,test_scaffolds
N#Cc1ccc(OC(=O)c2scnc2C2CC2)cc1,test_scaffolds
COc1ccccc1OC(=O)c1cc(N2CCCC2=O)ccc1Cl,test_scaffolds
COc1ccccc1OC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
COc1ccccc1OC(=O)c1scnc1C1CC1,test_scaffolds
O=C(Oc1cccc(F)c1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(Oc1cccc(F)c1)c1scnc1C1CC1,test_scaffolds
Cc1csc(-c2cccc(C(=O)N3CCC(=O)CC3)c2)n1,test_scaffolds
Cc1n[nH]c(C2CN(C(=O)Cc3nc4ncccn4n3)CCO2)n1,test_scaffolds
Cc1n[nH]c(-c2ccc(NCc3cccc4cn[nH]c34)cc2)n1,test_scaffolds
Cc1nc(CNc2ncnc3cccc(F)c23)c2ccccn12,test_scaffolds
Cc1nc(S(=O)(=O)N2CC=C(C(F)(F)F)CC2)cn1C,test_scaffolds
Cc1nc(S(=O)(=O)N2CCCC3CCCC32)cn1C,test_scaffolds
Cc1nc(C(C)NC(=O)N(CCO)C2CCc3ccccc32)cs1,test_scaffolds
Cc1nc(CCNC(=O)N(C)Cc2nnc3n2CCC3)cs1,test_scaffolds
Cc1nc(CN(C)C(=O)NCCCc2nnc3ccccn23)cs1,test_scaffolds
Cc1nc(-c2cccc(C(=O)NC3(C)CCOCC3)c2)cs1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCCc2c(C)nn(C)c2C)c1F,test_scaffolds
COc1ccc(OC(=O)c2cc(N3CCCC3=O)ccc2Cl)cc1,test_scaffolds
COc1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)cc1,test_scaffolds
COc1ccc(OC(=O)c2scnc2C2CC2)cc1,test_scaffolds
Cn1cc(NC(=O)CCCn2ccc3cc(Cl)ccc32)cn1,test_scaffolds
O=C(OCC1CC=CCC1)c1cccc(OCC(F)F)n1,test_scaffolds
COC1CCCC(OC(=O)c2cnc(C3CCCO3)s2)C1,test_scaffolds
Cc1nc(C)n(CC2CN(Cc3nnc(C4CC4)n3C)CCO2)n1,test_scaffolds
O=C(OCc1ccccc1)c1cccnc1OCC(F)F,test_scaffolds
COC(=O)c1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)cc1,test_scaffolds
Cc1nc(C(NC(=O)c2ccc(C(N)=O)o2)c2ccccc2F)no1,test_scaffolds
COC(=O)c1ccc(OC(=O)c2scnc2C2CC2)cc1,test_scaffolds
Cc1nc(C2CCN(c3cncc(Br)c3)CC2)no1,test_scaffolds
O=C(OCc1ccccc1F)c1cccnc1OCC(F)F,test_scaffolds
COc1ccc(C(C)=O)c(OC(=O)c2ccc(-n3ccnn3)cc2)c1,test_scaffolds
COc1ccc(C(C)=O)c(OC(=O)c2scnc2C2CC2)c1,test_scaffolds
O=C(NCC1CCN(c2ccccc2)C1)c1ccc(-n2ccnn2)cc1,test_scaffolds
Cc1nc(CNC(=O)NC2c3cccc(F)c3CCC2C)no1,test_scaffolds
Cc1nc(CNS(=O)(=O)Cc2cc(Cl)ccc2F)no1,test_scaffolds
CNC(=O)CN(C)C(=O)c1ccccc1OCc1noc(C)n1,test_scaffolds
Cc1ccc(N2CC(C(=O)OCc3ccccn3)CCC2=O)cc1C,test_scaffolds
O=C(OCc1ccccn1)c1cnc(C2CCCO2)s1,test_scaffolds
O=C(OCc1cccnc1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(OCc1cccnc1)c1scnc1C1CC1,test_scaffolds
O=C(OCc1ccc(F)cc1)c1cccnc1OCC(F)F,test_scaffolds
CCC(=O)c1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)cc1,test_scaffolds
O=C(Nc1ccccc1N1CCCCC1)c1ccc(-n2ccnn2)cc1,test_scaffolds
CN(C)C(=O)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
O=C(Nc1nc(C(F)(F)F)cs1)c1cnc(C2CCCO2)s1,test_scaffolds
COCC(C)NC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CN(CC1CCCCO1)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCCCC2C)c1C1CC1,test_scaffolds
CCNC(=O)CNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)N1CCC2OCCCC2C1,test_scaffolds
CC1CCCC(OC(=O)c2cnc(C3CCCO3)s2)C1,test_scaffolds
CCOc1ccccc1OC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
CCOc1ccccc1OC(=O)c1scnc1C1CC1,test_scaffolds
O=C(c1cccc(OCC(F)F)n1)N1CCCC1c1ccc[nH]1,test_scaffolds
CCC(NC(=O)NCc1ccnc(OC2CCC2)c1)c1cccs1,test_scaffolds
CCC1CCCN(C(=O)c2cnn(C(C)CC)c2C2CC2)C1,test_scaffolds
CCC(NC(=O)NCc1ccnc(OC2CCC2)c1)c1nccs1,test_scaffolds
CN(CC(C)(C)C)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCC1CCN(C(=O)NCc2ccnc(OC3CCC3)c2)C1,test_scaffolds
CC(C)CCN(C)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CN(CCC(F)(F)F)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CN(Cc1nccs1)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCCCN(C)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCCN(C)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCN(Cc1cccs1)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCC(C)n1ncc(C(=O)OCc2nc3ccccc3[nH]2)c1C1CC1,test_scaffolds
CN(CC(F)F)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC1CCN(C(=O)NCc2ccnc(OC3CCC3)c2)C1C,test_scaffolds
CN(CC(=O)NC(C)(C)C)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCOc1ccc(F)c(C(=O)Oc2ccc(NC(C)=O)cc2)c1F,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)cc1,test_scaffolds
CC(=O)Nc1ccc(OC(=O)c2scnc2C2CC2)cc1,test_scaffolds
Cc1noc(CCNC(=O)NCC(C)Oc2cccc(Cl)c2)n1,test_scaffolds
CC(C)CCNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(=O)NCCNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
Cc1noc(-c2cccnc2N(C)Cc2nc3ccccc3n2C)n1,test_scaffolds
Cc1noc(-c2cccnc2NCCc2cccnc2)n1,test_scaffolds
O=C(Oc1ccc2ccc(=O)oc2c1)c1scnc1C1CC1,test_scaffolds
Cc1noc(-c2ccnc(NCc3ccc(C#N)cc3)c2)n1,test_scaffolds
Cc1noc(-c2ccnc(NCc3ccc(Cn4cncn4)cc3)c2)n1,test_scaffolds
Cc1nsc(N2CCC3CCC(C2)N3C(=O)OC(C)(C)C)n1,test_scaffolds
COc1ccc(OC)c(C(C)Nc2nc(C)ns2)c1,test_scaffolds
Cc1nsc(NC(C)c2cccc(S(N)(=O)=O)c2)n1,test_scaffolds
Cc1nsc(NCc2cccc(Cn3ccnc3C)c2)n1,test_scaffolds
Cc1nsc(NCc2ccccc2CS(=O)(=O)NC(C)C)n1,test_scaffolds
Cc1nc2c(c(C(F)(F)F)n1)CC(c1nc(CC(C)C)no1)CC2,test_scaffolds
Cc1ccc(CN(C)C(=O)NCc2ccnc(OC3CCC3)c2)s1,test_scaffolds
Cc1csc(CN(C)C(=O)NCc2ccnc(OC3CCC3)c2)n1,test_scaffolds
COCC1CCCN1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)COC1CCN(C(=O)NCc2ccnc(OC3CCC3)c2)C1,test_scaffolds
CC(=O)c1cccc(OC(=O)c2ccc(-n3ccnn3)cc2)c1,test_scaffolds
CC(=O)c1cccc(OC(=O)c2scnc2C2CC2)c1,test_scaffolds
COC(=O)c1cccc(OC(=O)c2ccc(-n3ccnn3)cc2)c1,test_scaffolds
COc1cc(C)ccc1OC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
COc1cc(C)ccc1OC(=O)c1scnc1C1CC1,test_scaffolds
COC(=O)Cc1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)cc1,test_scaffolds
COC(=O)Cc1ccc(OC(=O)c2scnc2C2CC2)cc1,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)c1scnc1C1CC1,test_scaffolds
O=C(Oc1ccc(-n2cnnn2)cc1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(Nc1cccc2ncccc12)c1cnc(C2CCCO2)s1,test_scaffolds
CCOc1ccc(F)c(C(=O)Oc2cccc(NC(C)=O)c2)c1F,test_scaffolds
CC(=O)Nc1cccc(OC(=O)c2ccc(-n3ccnn3)cc2)c1,test_scaffolds
CC(=O)Nc1cccc(OC(=O)c2scnc2C2CC2)c1,test_scaffolds
O=C(c1ccc(-n2ccnn2)cc1)N1CCSc2ccccc21,test_scaffolds
COC(=O)C(NC(=O)c1cccc(-c2ccoc2)c1)C(C)C,test_scaffolds
CC(C)(C)c1cnc(Cn2cc(-n3cccc3)cn2)o1,test_scaffolds
CC(C)(C)c1nc(COc2cccc3c2CCCC3O)no1,test_scaffolds
CC(C)(C)c1nc2ccc(NC(=O)NCCc3nc[nH]n3)cc2s1,test_scaffolds
Cc1nc2ccc(NC(=O)CNC(=O)OCC(F)(F)F)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)NC(C)CCCO)cc2o1,test_scaffolds
Cc1nc2ccc(NC(=O)NCC(C)(C)CC(C)O)cc2o1,test_scaffolds
Cc1nc2ccc(NCc3cnn(C(C)(C)C)c3)cc2o1,test_scaffolds
Cc1ncc(CN(C)C(C)c2ccc(-n3cncn3)cc2)s1,test_scaffolds
Cc1ncc(CNC(=O)N2CCOC(C)(c3cnn(C)c3)C2)s1,test_scaffolds
Cc1nccc(CNC(=O)N2CCC(N(C)c3ccccc3)CC2)n1,test_scaffolds
CCOc1ccc(F)c(C(=O)Oc2ccc(C#N)cc2OC)c1F,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1scnc1C1CC1,test_scaffolds
CN(C(=O)c1cnc(C2CCCO2)s1)c1ccc2ccccc2c1,test_scaffolds
CCC(C)C(NC(=O)c1cccc(-c2ccoc2)c1)C(N)=O,test_scaffolds
Cc1nnc(-c2cccc(C#N)c2)n1Cc1ccon1,test_scaffolds
Cc1nnc(C(C)S(=O)(=O)c2ccc(C(F)(F)F)cn2)o1,test_scaffolds
Cc1nnc(CN(C(=O)c2cc(F)c(F)cc2Cl)C(C)(C)C)o1,test_scaffolds
Cc1nnc(-c2cccc(C(=O)OC(C)c3ccccn3)c2)o1,test_scaffolds
O=C(Nc1cccc(-n2cnnn2)c1)c1cccnc1OCC(F)F,test_scaffolds
O=C(Nc1cccc(-n2cnnn2)c1)c1scnc1C1CC1,test_scaffolds
Cc1nnc(N2CC3OCCN(Cc4ccccc4)C3C2)s1,test_scaffolds
CC1(C)CC(=O)c2sc(NC(=O)c3scnc3C3CC3)nc2C1,test_scaffolds
COc1cc(OC)cc(OC(=O)c2ccc(-n3ccnn3)cc2)c1,test_scaffolds
COc1cc(OC)cc(OC(=O)c2scnc2C2CC2)c1,test_scaffolds
CCCn1nccc1NC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
CCC(C)n1nccc1NC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(Nc1cc(Cl)ccc1-n1cncn1)c1scnc1C1CC1,test_scaffolds
CCOc1cc(C#N)ccc1OC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
CCOc1cc(C#N)ccc1OC(=O)c1scnc1C1CC1,test_scaffolds
CCC1CCCCC1NC(=O)c1cnc(C2CCCO2)s1,test_scaffolds
CNC(=O)CN1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
O=C(NCc1ccnc(OC2CCCC2)c1)c1scnc1C1CC1,test_scaffolds
O=C(NCc1cccnc1OC1CCCC1)c1scnc1C1CC1,test_scaffolds
N#CCOc1cccc(CC(=O)NC2(C#N)CCCC2)c1,test_scaffolds
CC(C)C(=O)NCCNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CN(C)c1nc(COc2cccc(-n3cccn3)c2)ns1,test_scaffolds
O=C(c1cnc(C2CCCO2)s1)N1CCCSc2ccccc21,test_scaffolds
COC(=O)C(C)NC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
Cc1cn2c(CN(C)C(=O)c3ccc(=O)n(C)c3)c(C)nc2s1,test_scaffolds
C#CCN1CCC(C(=O)N(C)Cc2c(C)nc3sc(C)cn23)CC1,test_scaffolds
CCNC(=O)CNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CC1=C(C(=O)N(C)Cc2c(C)nc3sc(C)cn23)CCCO1,test_scaffolds
Cc1cn2c(CN(C)C(=O)c3c[nH]c(=O)cc3C)c(C)nc2s1,test_scaffolds
Cc1cn2c(CN(C)C(=O)c3cccc4cn[nH]c34)c(C)nc2s1,test_scaffolds
Cc1cn2c(CN(C)C(=O)CCCc3ccccc3)c(C)nc2s1,test_scaffolds
Cc1noc(CCCC(=O)N(C)Cc2c(C)nc3sc(C)cn23)n1,test_scaffolds
CC(C)NC(=O)CN(C)C(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
COC(=O)c1sccc1NC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
Cc1nnc2n1CC(C(=O)NCC1COc3ccccc3O1)CC2,test_scaffolds
Cc1nnc2ccc(NC(c3nccs3)C3CC3)nn12,test_scaffolds
Cc1nncn1-c1cccc(NC(=O)COc2ccccc2F)c1,test_scaffolds
COc1cccc(NC(=O)Nc2cnn(C)c2C(F)F)c1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)Nc2ccnn2C)o1,test_scaffolds
CN(Cc1nnc(C2CC2)n1C)C(=O)c1ccccc1OCC1CC1,test_scaffolds
Cc1nc(C)c(C(=O)N(C)Cc2c(C)nc3sc(C)cn23)o1,test_scaffolds
Cc1cn2c(CN(C)C(=O)CCCNC(=O)C3CC3)c(C)nc2s1,test_scaffolds
CCn1nc(C(=O)N(C)Cc2c(C)nc3sc(C)cn23)ccc1=O,test_scaffolds
N#Cc1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)c(Cl)c1,test_scaffolds
Cc1cn2c(CN(C)C(=O)c3ccc(=O)[nH]c3C)c(C)nc2s1,test_scaffolds
CC(=O)c1csc(NC(=O)c2cnc(C3CCCO3)s2)n1,test_scaffolds
CC(C)OC(=O)CCNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
COC(=O)CCCN(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
NC(=O)CCCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(NCC(=O)N1CCCCC1)c1cnc(C2CCCO2)s1,test_scaffolds
CCOC(=O)CC(C)CNC(=O)N1CCN(c2cccs2)CC1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)Cc2cccc(OCC#N)c2)c1,test_scaffolds
O=C(NCCNC(=O)c1cnc(C2CCCO2)s1)c1cccnc1,test_scaffolds
CN(C)c1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)ns1,test_scaffolds
Cn1[nH]c(=O)c2c(C(=O)N3CC4CCCCC4C3)cc(C3CC3)nc21,test_scaffolds
COC(=O)C(C)CN(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(c1ccc(F)cc1)N(C)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
O=C(NC1c2ccccc2CC1O)c1cccc(OCC(F)F)n1,test_scaffolds
O=C(Nc1nncs1)C1(c2ccc(F)cc2F)CCOCC1,test_scaffolds
NC(=O)c1cnc(NC(=O)c2cnc(C3CCCO3)s2)s1,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(OCC#N)c2)cc1O,test_scaffolds
CCOC(=O)CC(C)CNC(=O)NC1CCc2nc(C)nn2C1,test_scaffolds
CCOC(=O)CC(C)CNC(=O)NC1CCCn2nc(C)nc21,test_scaffolds
CCOC(=O)CC(C)CNC(=O)N1CC=C(c2cccs2)CC1,test_scaffolds
O=C(Nc1nc(-c2ccco2)cs1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(Nc1nc(-c2ccco2)cs1)c1scnc1C1CC1,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CCN(C(=O)c1cnc(C2CCCO2)s1)C1CCCCC1,test_scaffolds
Cc1ccc(NC(=O)C2CC2)cc1NC(=O)c1scnc1C1CC1,test_scaffolds
CCC(C)n1ncc(C(=O)NC(C2CC2)C2CC2)c1C1CC1,test_scaffolds
CN(C)c1nc2ccc(NC(=O)c3ccc4c(c3)nnn4C)cc2o1,test_scaffolds
O=C(Nc1cccnc1)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
Cn1c(=O)n(CC(=O)Nc2ccc3[nH]ncc3c2)c2ccccc21,test_scaffolds
Cc1nc(C2(NC(=O)c3scnc3C3CC3)CCCC2)no1,test_scaffolds
COC(=O)C1(NC(=O)c2cnc(C3CCCO3)s2)CCCCC1,test_scaffolds
Cn1cc(CNc2ccc(-c3nnco3)cc2)c(-c2cccnc2)n1,test_scaffolds
CC(C)CCN1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
CCC(C)n1ncc(C(=O)NCc2cc3ccccc3o2)c1C1CC1,test_scaffolds
O=C(NCCc1ccccn1)C1(c2ccc(F)cc2F)CCOCC1,test_scaffolds
C=CCN(CC=C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COc1ccc(COCCCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
Cc1nccn1-c1ccc(NC(=O)c2scnc2C2CC2)cn1,test_scaffolds
CCc1nc(NC(=O)c2cnc(C3CCCO3)s2)sc1C,test_scaffolds
CCNC(=O)CN(CC)C(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CC(C)N(C(=O)Cc1cccc(OCC#N)c1)C1CCCC1,test_scaffolds
NS(=O)(=O)CCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1ccc(CNC(=O)c2cccc(OCC(F)F)n2)s1,test_scaffolds
CN(CCOCc1ccccc1)C(=O)c1ccc(=O)n(C)c1,test_scaffolds
Cn1cc(C(=O)NCCOc2ccc(C(F)(F)F)cn2)ccc1=O,test_scaffolds
Cn1cc(CC(CNc2ccc(C#N)cn2)C(N)=O)cn1,test_scaffolds
Cn1cc(CC2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)C2)cn1,test_scaffolds
Cn1cc(CC2CCN(C(=O)CCCc3nc(C4CC4)no3)C2)cn1,test_scaffolds
Cn1cc(CC2CCN(C(=O)c3cc(F)cc(Cl)c3O)C2)cn1,test_scaffolds
COc1ccsc1S(=O)(=O)N(C)Cc1cnn(C)c1,test_scaffolds
Cn1cc(CSc2nnc3n(C)c4ccccc4n23)cn1,test_scaffolds
Cn1cc(N2CCN(Cc3cccnc3)CC2=O)cn1,test_scaffolds
Cn1cc(Nc2cccc(NC(=O)C3COc4ccccc43)c2)cn1,test_scaffolds
Cn1cc(-c2noc(CC3CC4CCC3C4)n2)cn1,test_scaffolds
Cn1cc(-c2ncc(C(=O)N3CCC4(CCCCC4)CC3)s2)cn1,test_scaffolds
Cn1cnc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)c1,test_scaffolds
Cn1cc(CSc2nnc(N3CCCCC3)n2C2CC2)nn1,test_scaffolds
Cn1ccc(C(=O)NC2CCCC2Oc2ccccc2)cc1=O,test_scaffolds
COC(=O)C(c1cc(F)c(F)c(F)c1)N(C)C(=O)c1cccn1C,test_scaffolds
Cn1cccc1C(=O)NCc1ccc(-c2cccnc2)cc1,test_scaffolds
CN(Cc1cccn1C)C(=O)NCCc1cccc(C(N)=O)c1,test_scaffolds
O=C(Nc1cccc(-c2nnco2)c1)c1scnc1C1CC1,test_scaffolds
CCOc1ccc(F)c(C(=O)N(C2CCCC2)C2CC2)c1F,test_scaffolds
COCC(=O)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
CCC(CC)N(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1cc(NC(=O)c2ccc(-n3ccnn3)cc2)[nH]n1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCC(CC(N)=O)CC2)c1C1CC1,test_scaffolds
CCOCCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(NC(=O)c1scnc1C1CC1)c1ccc2c(c1)CC(=O)N2,test_scaffolds
CC(c1cccs1)N(C)C(=O)c1cccc(OCC(F)F)n1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCCc2cnn(C)c2)c1F,test_scaffolds
Cc1cc2c(=O)n(CCCOCCc3ccccc3)cnc2s1,test_scaffolds
Cc1ccc(NC(=O)Cc2cccc(OCC#N)c2)cc1-n1cnnn1,test_scaffolds
CCN(C(=O)Cc1cccc(OCC#N)c1)C1CCCC1,test_scaffolds
Cc1nnnn1-c1cccc(NC(=O)Cc2cccc(OCC#N)c2)c1,test_scaffolds
CC(C)N(Cc1ccc(C#N)cc1)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CC(C)(C)c1cnc(Cn2cnc(C3CCC3)cc2=O)o1,test_scaffolds
Cc1noc(NC(=O)c2cc(N3CCCC3=O)ccc2Cl)n1,test_scaffolds
O=C(NCCC(=O)N1CCCCC1)c1cccnc1OCC(F)F,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCCC(NC(C)=O)C2)c1C1CC1,test_scaffolds
CCN(C(=O)Cc1cccc(OCC#N)c1)C(C)c1ccc(C#N)cc1,test_scaffolds
O=C(Nc1cnn(CC2CCCO2)c1)c1scnc1C1CC1,test_scaffolds
CNC(=O)C(C)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cn1cc(CNC(=O)Cc2cccc(OCC#N)c2)cn1,test_scaffolds
Cn1cc(CNC(=O)c2cnc(C3CCCO3)s2)cn1,test_scaffolds
CCCC1CCC(NC(=O)c2cnc(C3CCCO3)s2)CC1,test_scaffolds
Cc1occc1CN(C)C(=O)c1cnc(C2CCCO2)s1,test_scaffolds
N#CCOc1cccc(CC(=O)NC2CCc3cc(F)ccc32)c1,test_scaffolds
COC(=O)N1CCC(NC(=O)c2ccc(-n3ccnn3)cc2)CC1,test_scaffolds
CCOC(=O)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(c1ccc(-n2ccnn2)cc1)N1CCCC1C1CCCCC1,test_scaffolds
O=C(Nc1nc(-c2ccccc2)ns1)c1scnc1C1CC1,test_scaffolds
CC(C)(C)OC(=O)NCCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCOc1ccc2c(c1)CN(C(=O)c1ccc(-n3ccnn3)cc1)CC2,test_scaffolds
O=C(CNC(=O)c1cccc(-c2ccoc2)c1)NCCc1ccccc1,test_scaffolds
O=C(CNC(=O)c1cnc(C2CCCO2)s1)NC1CCCCC1,test_scaffolds
O=C(Nc1ccc2c(c1)C(=O)NC2)c1cnc(C2CCCO2)s1,test_scaffolds
N#CCOc1cccc(CC(=O)N2CCOC3CCCCC32)c1,test_scaffolds
COc1ccc(COCCCC(=O)N2CCOC3CCCCC32)cc1,test_scaffolds
CCC(C)N(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(CCNC(=O)c1ccc(-n2ccnn2)cc1)NCc1ccccc1,test_scaffolds
O=C(NCc1ccc(OCC2CC2)nc1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(NC1CCCOc2ccccc21)c1cnc(C2CCCO2)s1,test_scaffolds
COC(=O)C(C)(C)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(Nc1cccc(-c2ncon2)c1)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1cc(NC(=O)C2(c3ccc(F)cc3F)CCCC2)n(C)n1,test_scaffolds
Cc1cc(NC(=O)C2(c3ccc(F)cc3F)CCOCC2)n(C)n1,test_scaffolds
O=C(Nc1cccc(Cl)c1-n1cncn1)c1scnc1C1CC1,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2ccc(F)c(Cl)c2)c1,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(OCC#N)c2)cc1C,test_scaffolds
CCN(CC(F)(F)F)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1cccc(NC(=O)CN(C)C(=O)c2cccc(-c3ccoc3)c2)n1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)c2cccc(-c3ccoc3)c2)nc1,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2cc(-c3ccccc3)on2)c1,test_scaffolds
Cn1cc(CCCNC(=O)c2cccc(-c3ccoc3)c2)cn1,test_scaffolds
CCC(C)NC(=O)CCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1ccc(NC(=O)c2scnc2C2CC2)cc1-n1cnnn1,test_scaffolds
Cc1csc(C(C)NC(=O)Cc2cccc(OCC#N)c2)n1,test_scaffolds
CC(C)C(C)N(C(=O)c1scnc1C1CC1)C1CC1,test_scaffolds
O=C(Nc1ccc(-c2csnn2)cc1)c1ccc(-n2ccnn2)cc1,test_scaffolds
Cn1cnc(-c2ccc(F)cc2)c1NC(=O)CCC1CCCC1,test_scaffolds
CC(C)(C)c1nnc(CNC(=O)c2cc(F)ccc2O)s1,test_scaffolds
CC(C)(C)c1nnc(CNC(=O)c2ccc(F)c(F)c2F)s1,test_scaffolds
CN(C)c1cccc(C(=O)NCc2nnc(C(C)(C)C)s2)c1,test_scaffolds
CC(C)(CNC(=O)C1(C#N)CCC1)CNC(=O)C1(C#N)CCC1,test_scaffolds
CC(C)(CNC(=O)c1ccc(C(N)=O)o1)c1cccs1,test_scaffolds
COC(=O)C(C)(C)CNC(=O)c1ccc2ncccc2c1,test_scaffolds
COc1ccc(C(C)(C)C(=O)NCc2n[nH]c(=O)[nH]2)cc1,test_scaffolds
Cn1cnnc1C1CCCN(C(=O)NCCCn2cccn2)C1,test_scaffolds
COc1ccc(CCNC(=O)N2CCCC(c3nncn3C)C2)cc1,test_scaffolds
Cn1cnnc1C1CCCN(C(=O)NCCc2ccccc2F)C1,test_scaffolds
COc1ccccc1CCNC(=O)N1CCCC(c2nncn2C)C1,test_scaffolds
Cn1cnnc1CSc1nnc(COc2ccc(F)cc2)n1N,test_scaffolds
COc1ncnc(N)c1CNc1cccc(-c2nncn2C)c1,test_scaffolds
O=C(Nc1cc(F)c(F)cc1Cl)N(CC(F)F)C1CC1,test_scaffolds
O=C(c1ncncc1Cl)N1CCC2(CCCC2)CC1,test_scaffolds
N#Cc1c[nH]c(C(=O)N2CCCC3CCCCC32)c1,test_scaffolds
Nc1c(Cl)cc(S(=O)(=O)N2CCC(O)C2)cc1Cl,test_scaffolds
O=C(NCC(O)C1CCCC1)c1cc(F)c(F)c(F)c1,test_scaffolds
CC(=O)c1cc(C(=O)N2CCC(Oc3cccc(Cl)c3)C2)n(C)c1,test_scaffolds
NC(=O)c1c[nH]c(C(=O)N2CCC(Oc3cccc(Cl)c3)C2)c1,test_scaffolds
O=C(c1ccncc1F)N1CCC(Oc2cccc(Cl)c2)C1,test_scaffolds
O=C(c1ccn2cncc2c1)N1CCC(Oc2cccc(Cl)c2)C1,test_scaffolds
CCN(C(=O)c1cnn(CC(C)C)c1C(F)F)c1cccnc1,test_scaffolds
O=C(C1CCCOC1)N1CCC(Oc2cccc(Cl)c2)C1,test_scaffolds
CCOc1cc(C(=O)N2CCC(Oc3cccc(Cl)c3)C2)ccn1,test_scaffolds
O=C(Oc1cccc(F)c1F)C1CCC(F)(F)CC1,test_scaffolds
COC1CCC(CC(=O)Oc2cccc(F)c2F)CC1,test_scaffolds
Cn1cc(C(N)=O)cc1C(=O)N1CCC(Oc2cccc(Cl)c2)C1,test_scaffolds
O=C(c1ccc[nH]1)N1CCC(Oc2cccc(Cl)c2)C1,test_scaffolds
O=C(c1ccnc(F)c1)N1CCC(Oc2cccc(Cl)c2)C1,test_scaffolds
CSc1cc(C(=O)N2CCC(Oc3cccc(Cl)c3)C2)ccn1,test_scaffolds
O=C(COCC1CCCO1)N1CCC(Oc2cccc(Cl)c2)C1,test_scaffolds
O=C(C1CCc2cn[nH]c2C1)N1CCC(Oc2cccc(Cl)c2)C1,test_scaffolds
Cc1nc(COc2cccc(C(=O)N(C(C)C)C(C)C)c2)no1,test_scaffolds
N#Cc1c(NC(=O)C2CCC(F)(F)CC2)nc2n1CCS2,test_scaffolds
COc1cc(C(=O)Nc2nc3n(c2C#N)CCS3)ccc1Cl,test_scaffolds
O=C(CCn1cncn1)NCc1cc(Cl)c2c(c1)OCCCO2,test_scaffolds
O=C(Nc1cc(Cl)cc(Cl)c1)N1CCOC(C2CCCO2)C1,test_scaffolds
O=S(=O)(NC1CCCCC12OCCO2)c1cc(F)cc(F)c1,test_scaffolds
O=S(=O)(NCCN1CCOCC1)c1cnn(C2CCOCC2)c1,test_scaffolds
O=C1CN(c2ncc(Br)cn2)C2CCCCC2N1,test_scaffolds
O=C(CNc1cncc(Br)c1)N1CCCCC1,test_scaffolds
NC(=O)c1csc(C(=O)N2CCC3(CCCCC3)CC2)c1,test_scaffolds
O=C(c1csnn1)N(CCC(F)(F)F)C1CCCCC1,test_scaffolds
O=C(c1cc2c([nH]c1=O)CCCCC2)N1CCN(C2CC2)CC1,test_scaffolds
COc1c(Br)cccc1CCNC(=O)C1CCOC1,test_scaffolds
COc1c(Br)cccc1CCNC(=O)C1CCC(C)O1,test_scaffolds
COc1c(Br)cccc1CCNC(=O)C1OCCC1C,test_scaffolds
COc1c(Br)cccc1CCNC(=O)C1CCCO1,test_scaffolds
COc1c(Br)cccc1CCNC(=O)c1cnccn1,test_scaffolds
COc1ccc(CC(C)CNC(=O)C2CC=CC2)cc1,test_scaffolds
CC(C)Cn1ncc(C(=O)N2CCN(C)c3ccccc32)c1C(F)F,test_scaffolds
COc1ccc(CC(C)CNC(=O)c2ccc(S(C)=O)cc2)cc1,test_scaffolds
COc1ccc(CC(C)CNC(=O)c2ccccc2C#N)cc1,test_scaffolds
COc1ccc(CC(C)CNC(=O)c2ccco2)cc1,test_scaffolds
COc1ccc(CC(C)CNC(=O)c2cccc(NC(C)=O)c2)cc1,test_scaffolds
COc1ccc(CC(C)CNC(=O)c2occc2C)cc1,test_scaffolds
COc1ccc(CC(C)CNC(=O)c2ccc(NC(C)=O)cc2)cc1,test_scaffolds
COc1ccc(CC(C)CNC(=O)c2cccc(NC(N)=O)c2)cc1,test_scaffolds
COc1ccc(CC(C)CNC(=O)c2ccc(C#N)cc2)cc1,test_scaffolds
COc1ccc(CC(C)CNC(=O)c2cccc(C#N)c2)cc1,test_scaffolds
CNC(=O)c1cccc(C(=O)NCC(C)Cc2ccc(OC)cc2)c1,test_scaffolds
O=C(Nc1cccn(CC(F)(F)F)c1=O)N1CCCC1,test_scaffolds
O=C(Nc1cccn(Cc2ccc(F)cc2)c1=O)c1csnn1,test_scaffolds
O=C(NCC(O)c1cccs1)c1c(Cl)cccc1Cl,test_scaffolds
O=C(NCCc1c(F)cccc1Cl)c1ccc2nncn2c1,test_scaffolds
Fc1cccc(Cl)c1CCNCc1ccncc1,test_scaffolds
NC(=O)c1ccc(=O)n(CCc2c(F)cccc2Cl)n1,test_scaffolds
O=S(=O)(Cc1c(Cl)cccc1Cl)NCC1CCOCO1,test_scaffolds
O=S(=O)(c1c(Cl)cccc1C(F)(F)F)N1CCCC1,test_scaffolds
O=C(NCCc1nc[nH]n1)Nc1cccc(Cl)c1SC(F)F,test_scaffolds
O=C(C1CC1c1cccc(F)c1F)N(CCCO)Cc1ccncc1,test_scaffolds
N#Cc1ccc(CN2CCCC(c3ccncn3)C2)c(F)c1,test_scaffolds
O=C(NCc1nnc2n1CCC2)NCC(O)c1ccc(F)c(F)c1,test_scaffolds
O=C(Nc1cc(C(F)(F)F)ccc1O)c1nccn2ccnc12,test_scaffolds
NC(=O)C1CCC(CNC(=O)Nc2cc(Cl)ccc2Cl)O1,test_scaffolds
Cc1nc(C2(NC(=O)c3scnc3C3CC3)CCCCCC2)no1,test_scaffolds
CCOC(=O)c1nnsc1NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCOC(=O)c1nnsc1NC(=O)c1scnc1C1CC1,test_scaffolds
CCOc1ccc(F)c(C(=O)Oc2cccc(C(=O)NC)c2)c1F,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccc(-n3ccnn3)cc2)c1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2scnc2C2CC2)c1,test_scaffolds
CCOc1ccc(F)c(C(=O)Oc2cccc(C(N)=O)c2)c1F,test_scaffolds
NC(=O)c1cccc(OC(=O)c2ccc(-n3ccnn3)cc2)c1,test_scaffolds
NC(=O)c1cccc(OC(=O)c2scnc2C2CC2)c1,test_scaffolds
CCOc1ccc(F)c(C(=O)Oc2ccc(C(=O)N(C)C)cc2)c1F,test_scaffolds
CN(C)C(=O)c1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(OC(=O)c2scnc2C2CC2)cc1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2cccc(OCC#N)c2)cc1C,test_scaffolds
O=C(NC1CC1c1ccccc1F)c1ccc(-n2ccnn2)cc1,test_scaffolds
CCOc1ccc(F)c(C(=O)Nc2ccccc2-n2cccn2)c1F,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2cc(F)ccc2F)c1,test_scaffolds
CCC(=O)N1CCCN(C(=O)c2cnc(C3CCCO3)s2)CC1,test_scaffolds
CCC(NC(=O)Cc1cccc(OCC#N)c1)c1nc(C)cs1,test_scaffolds
CC1CCCC1NC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)c2ccc(-n3ccnn3)cc2)c1,test_scaffolds
CN(C)C(=O)c1cccc(OC(=O)c2scnc2C2CC2)c1,test_scaffolds
CCCCn1nccc1NC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
COCCN(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COCCN(CC(=O)N(C)C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COC(=O)C1CCC(NC(=O)c2cnc(C3CCCO3)s2)CC1,test_scaffolds
N#CCOc1cccc(CC(=O)NC2CCc3ccc(F)cc32)c1,test_scaffolds
CN(Cc1ccc(F)cc1Cl)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CCCN(CC(=O)NC)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1nnnn1-c1cccc(NC(=O)c2scnc2C2CC2)c1,test_scaffolds
CCC(NC(=O)c1cccc(OCC(F)F)n1)c1cccs1,test_scaffolds
COc1cc(Cl)ccc1CNC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
Cc1noc(C2CCN(C(=O)Cc3cccc(OCC#N)c3)CC2)n1,test_scaffolds
N#CC(NC(=O)CCC(=O)NC1CCCC1)c1ccc(F)cc1F,test_scaffolds
CCCCN(CC(N)=O)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COC(=O)CN(C(=O)c1cccc(-c2ccoc2)c1)C(C)C,test_scaffolds
O=C(NCCc1nc[nH]n1)Nc1cc(F)ccc1SCC(F)F,test_scaffolds
O=C(Nc1ccc(NC(=O)C2CC2)nc1)c1ccc(-n2ccnn2)cc1,test_scaffolds
N#Cc1ccc(NC2CCN(C(=O)c3cnccn3)CC2)cc1Cl,test_scaffolds
CC(C)(CNC(=O)c1cccc(-c2ccoc2)c1)NS(C)(=O)=O,test_scaffolds
O=C(NC1CCN(c2ccccc2)C1=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=S(=O)(c1ccc(F)c(Br)c1)N1CCCC1CO,test_scaffolds
NC(=O)CCCNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)CCCn1ccc2cc(Cl)ccc21,test_scaffolds
CC1CCC(NC(=O)c2cnc(C3CCCO3)s2)C(C)C1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(-n3ccnn3)cc2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2cnc(C3CCCO3)s2)c(C)o1,test_scaffolds
CC(C)N1CCC(NC(=O)c2cccc(-c3ccoc3)c2)C1=O,test_scaffolds
CC=CCCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1c(CNC(=O)c2ccc(-n3ccnn3)cc2)oc2ccccc12,test_scaffolds
O=C(NCc1cccc(-c2nc[nH]n2)c1)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(NCCOCC1CCCO1)c1cccc(-c2ccoc2)c1,test_scaffolds
CC1CCCC(CCNC(=O)c2cnc(C3CCCO3)s2)C1,test_scaffolds
O=C(NC1CC1c1c(F)cccc1F)c1ccc(-n2ccnn2)cc1,test_scaffolds
N#CCOc1cccc(CC(=O)NC2CC2c2c(F)cccc2F)c1,test_scaffolds
O=C(Nc1cc(-n2cnnn2)ccc1Cl)c1scnc1C1CC1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1OC(=O)c1scnc1C1CC1,test_scaffolds
CCC(C)n1ncc(C(=O)Nc2nnc(C(C)(C)C)s2)c1C1CC1,test_scaffolds
Cc1csc(CN(C)C(=O)Cc2cccc(OCC#N)c2)n1,test_scaffolds
CC(C)(C)C1OCCCC1CNC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
CC(C)(C)C1OCCCC1CNC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
COC1CCCCC1OC(=O)c1cnc(C2CCCO2)s1,test_scaffolds
NC(=O)C1(NC(=O)c2cnc(C3CCCO3)s2)CCCCC1,test_scaffolds
CCC(NC(=O)Cc1cccc(OCC#N)c1)c1ccc(F)cc1F,test_scaffolds
CCCNC(=O)CCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCC(NC(=O)Cc1cccc(OCC#N)c1)c1nccs1,test_scaffolds
O=C(c1scnc1C1CC1)N1CCCC1C1CCCC1,test_scaffolds
CCC(COC)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CS(=O)(=O)c1cccc(OC(=O)c2ccc(-n3ccnn3)cc2)c1,test_scaffolds
CS(=O)(=O)c1cccc(OC(=O)c2scnc2C2CC2)c1,test_scaffolds
O=C(c1cnc(C2CCCO2)s1)N1CCC2(CCCC2)CC1,test_scaffolds
CC(C)(C)CCN1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
O=C1CCCN1c1ccc(Cl)c(C(=O)N2CC3CCC2C3)c1,test_scaffolds
CCc1ccccc1CNC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CCC1CCCC(NC(=O)c2cnc(C3CCCO3)s2)C1,test_scaffolds
CCC(NC(=O)Cc1cccc(OCC#N)c1)c1cc(F)ccc1F,test_scaffolds
O=C(NC1CC1c1cccc(Cl)c1)c1ccc(-n2ccnn2)cc1,test_scaffolds
N#CCOc1cccc(CC(=O)NC2CC2c2cccc(Cl)c2)c1,test_scaffolds
CC(C)CCC(=O)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
CC(NC(=O)c1ccc(-n2ccnn2)cc1)C1CCCCC1,test_scaffolds
CC1(C)CCC(NC(=O)c2cnc(C3CCCO3)s2)CC1,test_scaffolds
O=C(NCCCOC1CCOCC1)c1cccc(-c2ccoc2)c1,test_scaffolds
CN(CC(F)(F)F)C(=O)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COc1cccc(F)c1C(C)NC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
COC1CCCCC1NC(=O)c1cnc(C2CCCO2)s1,test_scaffolds
Cc1csc(N(C)C(=O)c2cnc(C3CCCO3)s2)n1,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2cc(C#N)ccc2F)c1,test_scaffolds
O=C(NCCC1CC1)c1cccc(-c2ccoc2)c1,test_scaffolds
CCC(C)n1ncc(C(=O)NCc2cnc(C)s2)c1C1CC1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCOC3CCCCC32)c1C1CC1,test_scaffolds
O=C(NCCC(F)(F)F)c1cccc(-c2ccoc2)c1,test_scaffolds
NC(=O)C1CCCN(C(=O)CS(=O)c2ccc(F)c(F)c2)C1,test_scaffolds
CN(CC1CCCCO1)C(=O)c1cccc(OCC(F)F)n1,test_scaffolds
COc1cccc(C(=O)N(C)C)c1OC(=O)c1scnc1C1CC1,test_scaffolds
O=C(NCC(F)F)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(NCCCN1CCCCCC1=O)NCc1ncccc1F,test_scaffolds
O=C(NCCCn1cccn1)NCc1ncccc1F,test_scaffolds
N#Cc1cccnc1N1CCCN(S(=O)(=O)CC2CCCC2)CC1,test_scaffolds
COC1(C)CC(NC(=O)c2cnc(C3CCCO3)s2)C1(C)C,test_scaffolds
O=C(NCCOc1ncccc1Cl)c1ccc2[nH]cnc2c1,test_scaffolds
CN(c1cccc2ncccc12)S(=O)(=O)CCCC#N,test_scaffolds
CCOCCS(=O)(=O)N(C)c1cccc2ncccc12,test_scaffolds
CC(CNC(=O)c1cnc(C2CCCO2)s1)c1ccsc1,test_scaffolds
O=C(Nc1cccc(Cn2cnnc2)c1)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(Nc1n[nH]c(-c2ccoc2)n1)c1scnc1C1CC1,test_scaffolds
O=C(c1scnc1C1CC1)N1CCN(CC2CCCCC2)CC1,test_scaffolds
O=C(NC1CCCCC1n1cccn1)c1cnc(C2CCCO2)s1,test_scaffolds
CN(Cc1nccs1)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CC(C)OCCS(=O)(=O)N(C)c1cccc2ncccc12,test_scaffolds
CCCCS(=O)(=O)N(C)c1cccc2ncccc12,test_scaffolds
CN(Cc1cc2ccccc2o1)C(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
C=CCCS(=O)(=O)N(C)c1cccc2ncccc12,test_scaffolds
COCCCS(=O)(=O)N(C)c1cccc2ncccc12,test_scaffolds
CN(C(=O)OC(C)(C)C)c1cccc2ncccc12,test_scaffolds
CCS(=O)(=O)N(C)c1cccc2ncccc12,test_scaffolds
CCc1cnc(CN(C)C(=O)Cc2cccc(OCC#N)c2)s1,test_scaffolds
O=C(c1ccc(-n2ccnn2)cc1)N(Cc1ccncc1)C1CC1,test_scaffolds
CC1CC(C)(C)CCC1NC(=O)c1cnc(C2CCCO2)s1,test_scaffolds
NC(=O)C1CCC(CNC(=O)c2ccc(-n3ccnn3)cc2)CC1,test_scaffolds
CC(C)C1OCCCC1CNC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
CC(C)C1OCCCC1CNC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CCc1cnc(C(C)NC(=O)Cc2cccc(OCC#N)c2)s1,test_scaffolds
O=C1NCC(C(=O)NCc2cccnc2-n2cccn2)N1,test_scaffolds
O=C(NCc1cccc2c1OCCCO2)c1ccoc1,test_scaffolds
O=C(Nc1ccc(-n2nccn2)cc1)c1cccc2ncccc12,test_scaffolds
O=C(c1cccc(-c2noc(C3CC3)n2)c1)N1CC(O)C1,test_scaffolds
O=C(NC1CC2CCC1O2)c1cccc(-c2noc(C3CC3)n2)c1,test_scaffolds
O=C(NCC(O)c1cccc(C(F)(F)F)c1)c1cc(C2CC2)on1,test_scaffolds
NS(=O)(=O)NC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
O=C(Cc1c[nH]c2ncccc12)NC1CC1c1cccc(Cl)c1,test_scaffolds
NC(=O)C1CCCN(C(=O)CS(=O)c2cccc(Cl)c2)C1,test_scaffolds
O=C(NCC(=O)N1CCOC(c2ccsc2)C1)c1cccc(F)c1,test_scaffolds
O=C(CC(O)c1cccc(F)c1)N1CCCC1CN1CCOCC1,test_scaffolds
Cc1cnc(C(C)NC(=O)Cc2cccc(OCC#N)c2)s1,test_scaffolds
O=C(N1CCC(CN2CCOCC2)C1)C1(c2cccc(F)c2)CCC1,test_scaffolds
CCOC(=O)C(C)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCC1(CNC(=O)c2cccc(-c3ccoc3)c2)CC1,test_scaffolds
CC1(C)CCCC1NC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
O=C(NC1CCOC2(CCOCC2)C1)C1CC1c1cccc(F)c1,test_scaffolds
CC1(CNC(=O)Cc2cccc(OCC#N)c2)CCC1,test_scaffolds
O=C(NCCn1c(=O)[nH]c2ccccc21)c1cccc(-c2ccoc2)c1,test_scaffolds
CS(=O)c1ccc(CNC(=O)Cc2cccc(OCC#N)c2)cc1,test_scaffolds
O=C(OCc1cccc(F)c1)c1ccn2ccnc2c1,test_scaffolds
O=S(=O)(Cc1cccc(F)c1)Nc1ccc(Br)cn1,test_scaffolds
Cc1nc2n(n1)CCCC2NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(Nc1cccc(F)c1)N1CCOCC1CC(O)c1ccco1,test_scaffolds
O=C(NC1CCCn2ncnc21)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(Nc1cccc(-c2nccs2)c1)c1ccc(-n2ccnn2)cc1,test_scaffolds
CCC1(CNC(=O)Cc2cccc(OCC#N)c2)CCC1,test_scaffolds
Cc1ccc(CNC(=O)Cc2cccc(OCC#N)c2)c(N(C)C)c1,test_scaffolds
CC(COC1CCOC1)NC(=O)c1cnc(C2CCCO2)s1,test_scaffolds
CC(C)(C(=O)NCc1cccc(CO)c1)c1cccc(F)c1,test_scaffolds
CC(C)(C(=O)NCC(O)Cc1ccccc1)c1cccs1,test_scaffolds
CC1(CNC(=O)c2cc(N3CCCC3=O)ccc2Cl)CCCO1,test_scaffolds
CC(C)C(=O)N1CCC(NC(=O)N(C)Cc2cc3ccccc3o2)C1,test_scaffolds
CC(C)C(=O)NCCCNC(=O)Nc1ccccc1-c1ccncc1,test_scaffolds
CC(C)C(=O)Nc1ccc(OC(=O)c2ccncc2F)cc1,test_scaffolds
CC(C)C(=O)Nc1ccc(OCc2nnc(-c3ccco3)o2)cc1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CSc1cc(C)ccc1CNC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
N#CCOc1cccc(CC(=O)N2CCOC(C3CCCO3)C2)c1,test_scaffolds
CCCS(=O)(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
COc1cc(C)ccc1CNC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CC1(C)CCCCC1NC(=O)c1cnc(C2CCCO2)s1,test_scaffolds
O=C(NC1C=CCCC1)c1cnc(C2CCCO2)s1,test_scaffolds
CS(=O)(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
C#CCCCCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(c1ccc(-n2ccnn2)cc1)N1CCC2(CCC2)C1,test_scaffolds
CCN(C)S(=O)(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCS(=O)(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC1CCCC(CNC(=O)c2scnc2C2CC2)C1,test_scaffolds
CC1CCC(CNC(=O)c2scnc2C2CC2)CC1,test_scaffolds
O=C(CCCn1ccc2cc(Cl)ccc21)NC1CC2CCC1O2,test_scaffolds
CC(C)(C)OC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)N(C)S(=O)(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
COc1cccc2c1CCC2NC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CN(C)S(=O)(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCN(CC)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCNC(=O)N1CCC(NC(=O)Cc2cccc(OCC#N)c2)C1,test_scaffolds
CN(Cc1cccn1C)C(=O)c1cc(N2CCCC2=O)ccc1Cl,test_scaffolds
O=C(c1ccc(-n2ccnn2)cc1)N1CCC(Oc2cccnc2)C1,test_scaffolds
C=C(C)COCCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCC(=O)N1CCC(NC(=O)Cc2cccc(OCC#N)c2)C1,test_scaffolds
CC(C)(C)n1cc(C#N)cc1NC(=O)c1cccc(OCC(F)F)n1,test_scaffolds
CC(C)(C)n1cc(C#N)cc1NC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
CCN(CCC(=O)OC)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(C)c1nn(C)cc1CN(C)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CC(C)c1nn(C)cc1CN(C)C(=O)c1cnc(C2CCCO2)s1,test_scaffolds
C#CCn1cc(CN(C)C(=O)Cc2cccc(OCC#N)c2)cn1,test_scaffolds
C#CCn1cc(CN(C)C(=O)c2cnc(C3CCCO3)s2)cn1,test_scaffolds
O=C(Nc1cccc2c1OCCO2)c1cccnc1OCC(F)F,test_scaffolds
CNC(=O)C(C)NC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCC1(CC)C(NC(=O)c2cnc(C3CCCO3)s2)CC1OC,test_scaffolds
O=C(Nc1ccccc1Cn1cncn1)c1ccc(-n2ccnn2)cc1,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(OCC#N)c2)cc1Cl,test_scaffolds
CCOCCNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
O=C(c1ccc(-n2ccnn2)cc1)N1CCc2c(F)cc(F)cc2C1,test_scaffolds
CN(CCC(F)(F)F)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(NCC1C2Cc3ccccc3C12)c1cnc(C2CCCO2)s1,test_scaffolds
CCCN(CC(=O)N(C)C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CN(Cc1cccc(N(C)C)c1)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
O=C(NCc1ccn(C2CCCC2)n1)c1cnc(C2CCCO2)s1,test_scaffolds
O=C(c1ccc(-n2ccnn2)cc1)N1CCc2ccc(F)cc2C1,test_scaffolds
O=C(c1cnc(C2CCCO2)s1)N1CCc2ccc(F)cc2C1,test_scaffolds
CNC(=O)C1CCCCC1NC(=O)c1cnc(C2CCCO2)s1,test_scaffolds
COc1cc(C)cc(CNC(=O)Cc2cccc(OCC#N)c2)c1,test_scaffolds
CC(C)OC1CCC(NC(=O)c2cnc(C3CCCO3)s2)CC1,test_scaffolds
CC(C)(C)n1nccc1NC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
C=CCN(CC(F)(F)F)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(NCCC1=CCCC1)c1cnc(C2CCCO2)s1,test_scaffolds
CS(=O)(=O)N1CCCC1CNC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
N#CCOc1cccc(CC(=O)NC2C3CCOC3C23CCC3)c1,test_scaffolds
O=C(NC1C2CCOC2C12CCC2)c1cccc(-c2ccoc2)c1,test_scaffolds
CCc1nn(C)c(CC)c1CNC(=O)c1cnc(C2CCCO2)s1,test_scaffolds
CC(c1ccco1)N(C(=O)c1cccc(OCC(F)F)n1)C1CC1,test_scaffolds
CCOc1ccc(F)c(C(=O)N(C2CC2)C(C)c2ccco2)c1F,test_scaffolds
Cc1c(CNC(=O)Cc2cccc(OCC#N)c2)cnn1C,test_scaffolds
Cc1c(CNC(=O)c2cnc(C3CCCO3)s2)cnn1C,test_scaffolds
CCN(CC(C)C#N)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(Cc1csc(-c2cccc(F)c2)n1)N1CCCCC1CO,test_scaffolds
N#CCCCS(=O)(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCOCCS(=O)(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
COCCS(=O)(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CS(=O)(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
COCCCS(=O)(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
O=S1(=O)CCCN1c1cccc(NCc2cccc3[nH]ccc23)c1,test_scaffolds
CCS(=O)(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
O=C(CO)N1CCN(C(=O)Nc2cccc(N3CCOC3=O)c2)CC1,test_scaffolds
CCOC(=O)CN(C(=O)c1scnc1C1CC1)C1CC1,test_scaffolds
O=C(Nc1cc[nH]n1)c1cccnc1OCC(F)F,test_scaffolds
COc1ccc2c(c1)CN(C(=O)c1cnc(C3CCCO3)s1)CC2,test_scaffolds
COc1ccc2c(c1)CN(C(=O)c1ccc(-n3ccnn3)cc1)CC2,test_scaffolds
CCC(C)n1ncc(C(=O)NC2CC2c2ccccc2)c1C1CC1,test_scaffolds
CCOC1CCCN(C(=O)c2cnn(C(C)CC)c2C2CC2)C1,test_scaffolds
CCC(C)n1ncc(C(=O)Nc2nnc(C(F)F)s2)c1C1CC1,test_scaffolds
CCOc1ccc(F)c(C(=O)Nc2nnc(C(F)F)s2)c1F,test_scaffolds
CC1CCCCC1CNC(=O)c1scnc1C1CC1,test_scaffolds
O=C(NCC(O)CO)Nc1cccc(-c2cccs2)c1,test_scaffolds
N#Cc1ccc(CNc2cccc(C(=O)NC3CC3)c2)cc1,test_scaffolds
O=C(c1cccc(NCc2cccc3[nH]ccc23)c1)N1CCCC(O)C1,test_scaffolds
O=C(Nc1ccc2c(c1)CCC2)N1CCOC(c2cccc(O)c2)C1,test_scaffolds
O=C(Cc1cccc(O)c1)N1CCOC(c2ccsc2)C1,test_scaffolds
O=C(NCc1cccc(OC(F)F)c1)NC1CCCC2OCCC12,test_scaffolds
O=C(NC1CC1)c1cccc(OCC(=O)N(C2CCCC2)C2CC2)c1,test_scaffolds
c1cc(NCc2cccc3cn[nH]c23)cc(OCCn2cccn2)c1,test_scaffolds
O=S(=O)(CCC1CCCO1)NCc1cccc(-n2cccn2)c1,test_scaffolds
O=C(NCc1cccc(-n2ccnc2)c1)N(CC1CC1)CC1CC1,test_scaffolds
OCCN(CCO)c1ccc2ccc(F)cc2n1,test_scaffolds
NC(=O)CCC1CCCN(c2ccc3ccc(F)cc3n2)C1,test_scaffolds
CC(CS(=O)(=O)N1CCOCC1C1CC1)c1ccccc1,test_scaffolds
Cc1cnc2c(S(=O)(=O)N3CCOCC3C3CC3)cccc2c1,test_scaffolds
Cc1n[nH]c2ncc(NC(=O)c3cnc(C4CCCO4)s3)cc12,test_scaffolds
CC(C)c1cc(NC(=O)c2ccc(-n3ccnn3)cc2)[nH]n1,test_scaffolds
O=S(=O)(c1c[nH]c2ncccc12)N1CCOCC1C1CC1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCOCC1C1CC1,test_scaffolds
Cc1nn(C)c2ncc(S(=O)(=O)N3CCOCC3C3CC3)cc12,test_scaffolds
O=S(=O)(CCc1ccccc1)N1CCOCC1C1CC1,test_scaffolds
C#CCCN1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
CCc1cc(NC(=O)c2ccc(-n3ccnn3)cc2)[nH]n1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCC(N(C)C(C)=O)CC2)c1C1CC1,test_scaffolds
COCCCN(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COc1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)cc1F,test_scaffolds
COc1ccc(OC(=O)c2scnc2C2CC2)cc1F,test_scaffolds
CCOc1ccc(F)c(C(=O)Nc2cc(C)nc(C(C)C)n2)c1F,test_scaffolds
Cc1cc(NC(=O)c2scnc2C2CC2)nc(C(C)C)n1,test_scaffolds
O=C(NCc1nnc2n1CCC2)NCC(O)c1ccc(F)cc1,test_scaffolds
O=C(N1CC2CCC1C2)C1(c2ccc(F)cc2)CC1,test_scaffolds
O=C1NCC(C(=O)NC2(c3ccc(Br)cc3)CC2)N1,test_scaffolds
Clc1ccc(C2(c3nc(C4CCOC4)no3)CC2)cc1,test_scaffolds
O=C(N1CCC(CN2CCOCC2)C1)C1(c2ccc(F)cc2)CCC1,test_scaffolds
O=C(C1CC1c1ccc(F)cc1)N1CCN(C2CC2)C(=O)C1,test_scaffolds
O=C(Cc1ccc(-n2cnnn2)cc1)NC1C2CC3CC(C2)CC1C3,test_scaffolds
O=C(Nc1ccc(CC(F)(F)F)cc1)NC1CC1,test_scaffolds
C#CCN1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
Cc1cc(C(C)NC(=O)c2cnc(C3CCCO3)s2)c(C)o1,test_scaffolds
Cc1cc(C(C)NC(=O)c2cccnc2OCC(F)F)c(C)o1,test_scaffolds
CCOc1ccc(F)c(C(=O)NC(C)c2cc(C)oc2C)c1F,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(-n3ccnn3)cc2)c(C)o1,test_scaffolds
CCC(C)n1ncc(C(=O)N(C)Cc2csc(C)n2)c1C1CC1,test_scaffolds
CCOc1ccc(F)c(C(=O)N(C)Cc2csc(C)n2)c1F,test_scaffolds
CCN(C(=O)c1cccc(-c2ccoc2)c1)C(C)C(C)C,test_scaffolds
N#CCOc1cccc(CC(=O)Nc2cccnc2-n2cncn2)c1,test_scaffolds
C#CCN(Cc1ccc(F)cc1)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CCC(C)NC(=O)C(C)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCC(C)n1ncc(C(=O)NC(C)C(=O)N2CCOCC2)c1C1CC1,test_scaffolds
O=C(NCc1cccc2cccnc12)c1cccc(OCC(F)F)n1,test_scaffolds
COCCN(CC(F)(F)F)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
N#CCOc1cccc(CC(=O)Nc2ccnn2CC2CCOC2)c1,test_scaffolds
N#CCCn1cc(CNc2ccc(F)cc2)c(-c2ccccc2)n1,test_scaffolds
O=C(c1scnc1C1CC1)N1CCC(c2ccccc2)C1,test_scaffolds
CCOc1ccc(F)c(C(=O)NC2COc3ccccc32)c1F,test_scaffolds
O=C(NC1COc2ccccc21)c1scnc1C1CC1,test_scaffolds
Fc1ccc(NCc2cnc(-c3cccnc3)s2)cc1,test_scaffolds
CSc1sc(NC(=O)c2cnc(C3CCCO3)s2)nc1C,test_scaffolds
CC(=O)N1CCc2cc(NCC=Cc3ccc(C#N)cc3)ccc21,test_scaffolds
CC(=O)Nc1cc(NCc2cnc(-c3ccsc3)s2)ccc1F,test_scaffolds
COCc1ccc(CNc2ccc(F)c(NC(C)=O)c2)o1,test_scaffolds
CCn1nccc1CNc1ccc(F)c(NC(C)=O)c1,test_scaffolds
CC(=O)Nc1cc(NCc2occc2C)ccc1F,test_scaffolds
CC(=O)Nc1cc(NCc2c[nH]nc2-c2ccccc2F)ccc1F,test_scaffolds
CC(=O)Nc1cc(NCc2ccc(C#N)o2)ccc1F,test_scaffolds
CC(=O)Nc1cc(NCc2cnc(-c3cccnc3)s2)ccc1F,test_scaffolds
CC(=O)Nc1cc(NCc2cccc(-c3ccccn3)c2)ccc1F,test_scaffolds
CCC(C)n1ncc(C(=O)NCc2cscn2)c1C1CC1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCc2cscn2)c1F,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCC(NC(C)=O)CC2)c1C1CC1,test_scaffolds
N#Cc1ccc(C=CCNc2ccc(CN3CCCC3=O)cc2)cc1,test_scaffolds
CCCN(CC(F)F)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCC(=O)NC1CCCN(C(=O)c2cnn(C(C)CC)c2C2CC2)C1,test_scaffolds
CCOC(=O)CC(C)CNC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
CCOC(=O)CC(C)CNC(=O)c1ccnc2ccccc12,test_scaffolds
CCOC(=O)CC(C)CNC(=O)c1ccc2ccccc2n1,test_scaffolds
CCNC(=O)c1cccc(OC(=O)c2ccc(-n3ccnn3)cc2)c1,test_scaffolds
CCNC(=O)c1cccc(OC(=O)c2scnc2C2CC2)c1,test_scaffolds
O=C(Oc1cc(F)cc(F)c1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(Oc1cc(F)cc(F)c1)c1scnc1C1CC1,test_scaffolds
Cn1nccc1NC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
Cn1nccc1NC(=O)C1(c2ccc(F)cc2F)CCOCC1,test_scaffolds
Cn1nccc1NC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
CCOC(=O)CC(C)CNC(=O)C1CSc2ccccc21,test_scaffolds
COc1ccc(C2CCN(C(=O)c3scnc3C3CC3)C2)cc1,test_scaffolds
CCOC(=O)CC(C)CNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
CC1CCC(C)(NC(=O)c2cnc(C3CCCO3)s2)CC1,test_scaffolds
O=C(c1ncoc1C1CCCO1)N(Cc1ccc(F)cc1)CC1CC1,test_scaffolds
CCOC(=O)CC(C)CNC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
NC(=O)c1ccc(CN2CCCC(c3ccncn3)C2)cc1,test_scaffolds
NC(=O)C1(NCc2ccc(F)cc2)CCCCC1,test_scaffolds
CCOC(=O)CC(C)CNC(=O)c1cccc2ccc(C)nc12,test_scaffolds
CCOC(=O)CC(C)CNC(=O)c1cc(C)nc2cc(F)ccc12,test_scaffolds
CC(C)N(C(=O)c1cnc(C2CCCO2)s1)C1CCCCC1,test_scaffolds
Cc1nonc1NC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
Cc1nonc1NC(=O)CCCn1ccc2cc(Cl)ccc21,test_scaffolds
CCOC(=O)CC(C)CNC(=O)c1cc2ccc(F)cc2nc1C,test_scaffolds
CCOC(=O)CC(C)CNC(=O)c1cc2ccc(C)cc2nc1C,test_scaffolds
CCOC(=O)CC(C)CNC(=O)c1cccc2ncccc12,test_scaffolds
COCCC(C)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COCCC(C)NC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCOC(=O)CC(C)CNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CNC(=O)c1cccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)c1,test_scaffolds
Cc1cc(C#N)ccc1OC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
Cc1cc(C#N)ccc1OC(=O)c1scnc1C1CC1,test_scaffolds
CCN(Cc1c(F)cccc1F)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CSc1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,test_scaffolds
CCOc1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,test_scaffolds
Cc1ccccc1C(=O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
Cc1cc(F)ccc1C(=O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
O=C(Cc1cc(F)ccc1F)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
CC1Cc2ccccc2N1CCNC(=O)c1scnc1C1CC1,test_scaffolds
Cc1cccc(CC(=O)Nc2ccc(Oc3cccnc3)nc2)c1,test_scaffolds
CC(C(=O)Nc1ccc(Oc2cccnc2)nc1)c1ccccc1F,test_scaffolds
N#Cc1ccc(C=CCNc2ccccc2Cn2cncn2)cc1,test_scaffolds
O=C(CC1CCCC1)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
Cc1ccc(F)cc1C(=O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
N#Cc1cccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)c1,test_scaffolds
COCc1cccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)c1,test_scaffolds
COc1ccccc1CC(=O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,test_scaffolds
N#Cc1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,test_scaffolds
COc1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1ccc(F)c(F)c1,test_scaffolds
Cc1cc(C#N)ccc1C(=O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
COCCN(CC(F)F)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1cc(F)cc(F)c1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)C1CC2CCC1C2,test_scaffolds
Cc1noc(C)c1CC(=O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
COc1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)c(F)c1,test_scaffolds
O=C(OCc1ncc(-c2ccccc2)o1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1cc(F)c(F)cc1F,test_scaffolds
Cc1cc(NCc2cn(CCC#N)nc2-c2ccccc2)ccc1F,test_scaffolds
O=C1CCCc2nc(NC(=O)c3scnc3C3CC3)sc21,test_scaffolds
COc1ccc(F)cc1C(=O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,test_scaffolds
Cc1cc(NCc2c[nH]nc2-c2ccc3c(c2)OCCO3)ccc1F,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)c1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1ccccc1Cl,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1cccc(F)c1F,test_scaffolds
Cc1ccc(F)c(C(=O)Nc2ccc(Oc3cccnc3)nc2)c1,test_scaffolds
CCN(Cc1ccoc1)C(=O)c1cnc(C2CCCO2)s1,test_scaffolds
CCN(Cc1ccoc1)C(=O)c1cccnc1OCC(F)F,test_scaffolds
CCOc1ccc(F)c(C(=O)N(CC)Cc2ccoc2)c1F,test_scaffolds
CCN(Cc1ccoc1)C(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
COc1cccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)c1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1ccc(F)cc1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1ccccc1F,test_scaffolds
COc1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1F,test_scaffolds
Cc1cccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)c1,test_scaffolds
CC1CCC(CCC(=O)Nc2ccc(Oc3cccnc3)nc2)O1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(Oc3cccnc3)nc2)c(F)cc1F,test_scaffolds
CC(C)COCC(C)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCOc1cccc(CC(=O)Nc2ccc(Oc3cccnc3)nc2)c1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1cc(F)c(F)c(F)c1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(Oc3cccnc3)nc2)ccc1F,test_scaffolds
CCOc1cccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)c1,test_scaffolds
CCOc1cc(F)ccc1NCc1ccc(COC)o1,test_scaffolds
CCOc1cc(F)ccc1NCc1ccnn1CC,test_scaffolds
C=CCOc1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2ccc(Oc3cccnc3)nc2)CC1,test_scaffolds
Cc1ccccc1CC(=O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
O=C(Cc1cccc(F)c1)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
Cn1cnc(-c2ccc(F)cc2)c1NC(=O)c1scnc1C1CC1,test_scaffolds
CNC(=O)COC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CNC(=O)COC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1F,test_scaffolds
CCOc1cc(F)ccc1NCc1ccc(C#N)o1,test_scaffolds
CCOc1ccc(CC(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,test_scaffolds
COC(=O)C(C)CN(C(=O)c1scnc1C1CC1)C1CC1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1cc(F)ccc1F,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1cccc(F)c1,test_scaffolds
COc1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)c(C)c1,test_scaffolds
N#Cc1ccccc1C(=O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
Cc1cc(F)c(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1F,test_scaffolds
CCN(CC(C)C(=O)OC)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1ccc2[nH]ccc2c1,test_scaffolds
O=S1(=O)CCCN1c1cc(NCc2cccnc2)ccc1F,test_scaffolds
COc1cc(CC(=O)Nc2ccc(Oc3cccnc3)nc2)ccc1C,test_scaffolds
Cc1ncccc1CNc1ccc(F)c(N2CCCS2(=O)=O)c1,test_scaffolds
O=C(CCCc1cccs1)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1ccc(F)cc1F,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1cccc(Cl)c1,test_scaffolds
CN(CC(C)(C)C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)NC1CC=CC1,test_scaffolds
C#CCOc1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,test_scaffolds
O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)NC1CCCNC1=O,test_scaffolds
O=C(Nc1ccc(-n2ccnn2)cc1)c1cnc(C2CCCO2)s1,test_scaffolds
O=C(Nc1ccc(-n2ccnn2)cc1)c1ccc(-n2ccnn2)cc1,test_scaffolds
N#CCOc1cccc(CC(=O)Nc2ccc(-n3ccnn3)cc2)c1,test_scaffolds
Cc1noc(C)c1C(C)C(=O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
O=C(Cc1ccccc1Cl)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1ccccc1,test_scaffolds
O=C(NCCOc1ccc(Cl)cc1)c1cc2c([nH]c1=O)CCC2,test_scaffolds
O=C(Cc1ccccc1F)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
COc1ccccc1C(=O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
COc1cc(C(=O)Nc2ccc(Oc3cccnc3)nc2)ccc1C,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
COCc1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,test_scaffolds
COc1cccc(CC(=O)Nc2ccc(Oc3cccnc3)nc2)c1,test_scaffolds
CCn1nccc1CNc1ccc(F)cc1OCC(F)(F)F,test_scaffolds
CCOc1ccc(F)c(C(=O)NC2CCc3nc(C)nn3C2)c1F,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCCC(C(=O)OC)C2)c1C1CC1,test_scaffolds
OCc1ccc(CNc2ccc(F)cc2OCC(F)(F)F)o1,test_scaffolds
COCc1ccc(CNc2ccc(F)cc2OC(F)F)o1,test_scaffolds
CCn1nccc1CNc1ccc(F)cc1OC(F)F,test_scaffolds
Fc1ccc(NCc2ccco2)c(OC(F)F)c1,test_scaffolds
N#Cc1ccc(CNc2ccc(F)cc2OC(F)F)o1,test_scaffolds
Cc1ccc(CNc2ccc(F)cc2OC(F)F)o1,test_scaffolds
OCc1ccc(CNc2ccc(F)cc2OC(F)F)o1,test_scaffolds
O=C(Nc1c(F)cccc1N1CCCC1)c1scnc1C1CC1,test_scaffolds
Fc1ccc(NCc2cnc3cnccn23)c(OC2CCCC2)c1,test_scaffolds
CCN(C(=O)c1cnc(C2CCCO2)s1)C1CCCCC1C,test_scaffolds
O=C(Nc1ccc(-c2nc[nH]n2)cc1)C1CCOCC1,test_scaffolds
O=C(c1c[nH]cc1-c1ccc(F)cc1)N1CCC2(CCOC2)C1,test_scaffolds
O=C(NCC(O)c1cccnc1)c1cc(F)cc(Br)c1,test_scaffolds
O=C(NCCc1cccnc1)c1cc(F)cc(Cl)c1O,test_scaffolds
N#CCc1ccc(NC(=O)N(Cc2cccnc2)Cc2ccco2)cc1,test_scaffolds
c1cncc(CN(Cc2cn3cccnc3n2)CC2CCCO2)c1,test_scaffolds
O=C(CNC(=O)Nc1ccn(-c2nccs2)n1)Nc1cccnc1,test_scaffolds
O=C(Nc1ccc(-c2cc[nH]n2)cc1)N1CCC(Oc2cccnc2)C1,test_scaffolds
O=C(NCc1ccc(-c2cccnc2)cc1)NC1CCCNC1=O,test_scaffolds
O=C(NCc1ccnc(OCC2CC2)c1)c1ccc2c(n1)CCCC2,test_scaffolds
O=C(OCCNc1ccc(C(F)(F)F)cn1)c1cscn1,test_scaffolds
O=C(NCCOc1ccc(C(F)(F)F)cn1)C1CCOC1,test_scaffolds
O=C(NCc1ccc(-n2ccnc2)nc1)N(C1CCCC1)C1CC1,test_scaffolds
c1csc(N2CCCN(c3ccc4nnnn4n3)CC2)n1,test_scaffolds
O=C(CSc1ccc(F)cc1)NC1CCCN(c2cccnn2)C1,test_scaffolds
O=C(c1ccc(F)cc1)C1CCCN(C(=O)C2CC2c2ccco2)C1,test_scaffolds
O=C(Oc1ccc(-n2cnnn2)cc1)C1CC1c1ccco1,test_scaffolds
O=C(c1cc(C2CC2)on1)N1CCCCCC1c1ccco1,test_scaffolds
CCOC(=O)CN(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCC(C)n1ncc(C(=O)Nc2cccc3ccc(C)nc23)c1C1CC1,test_scaffolds
Cc1ccc2cccc(NC(=O)c3cccnc3OCC(F)F)c2n1,test_scaffolds
CCC(NC(=O)Cc1cccc(OCC#N)c1)c1nc2ccccc2[nH]1,test_scaffolds
CCOC(=O)C(C)(C)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1nnnn1-c1ccc(F)c(NC(=O)c2scnc2C2CC2)c1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCCC(CNC(C)=O)C2)c1C1CC1,test_scaffolds
Cc1csc(C(C)NC(=O)c2cccnc2OCC(F)F)n1,test_scaffolds
CC(CNCc1cncs1)c1nc(-c2ccccc2)no1,test_scaffolds
Cc1ccc(CNCC(C)c2nc(-c3ccccc3)no2)nc1,test_scaffolds
Cc1ncc(CNCC(C)c2nc(-c3ccccc3)no2)s1,test_scaffolds
CCc1nc(CNCC(C)c2nc(-c3ccccc3)no2)cs1,test_scaffolds
Cc1nc(C)c(CNCC(C)c2nc(-c3ccccc3)no2)s1,test_scaffolds
CC(CNCc1ccccn1)c1nc(-c2ccccc2)no1,test_scaffolds
O=C(NCc1nccn1C(F)F)c1cccnc1OCC(F)F,test_scaffolds
O=C(Oc1cccc(F)c1F)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(Oc1cccc(F)c1F)c1scnc1C1CC1,test_scaffolds
Cc1nnnn1-c1cc(NC(=O)c2scnc2C2CC2)ccc1F,test_scaffolds
O=C(Nc1ccnc2ccnn12)c1cccc(-c2ccoc2)c1,test_scaffolds
N#CCOc1cccc(CC(=O)Nc2ccnc3ccnn23)c1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2cccc(OCC(F)F)n2)s1,test_scaffolds
CCOc1ccc(F)c(C(=O)Nc2ccc3c(c2)oc(=O)n3C)c1F,test_scaffolds
CC(C)c1ccc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cn1,test_scaffolds
CC(Cc1cccs1)C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1,test_scaffolds
Cc1ccc(C2CC2C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)s1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)Cc3cccc(Cl)c3)cc12,test_scaffolds
CCc1ccc(C(C)C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cc1,test_scaffolds
COc1ccccc1C(C)(C)NC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CCC(OC1CCCC1)C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)c3ccc(-n4cccn4)cc3)cc12,test_scaffolds
CCc1nc(CNC(c2ccccn2)c2ccccc2OC)cs1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)CSc3ccccc3)cc12,test_scaffolds
COc1ccccc1C(NCc1cscn1)c1ccccn1,test_scaffolds
Cc1nc(CC2CCCN(C(=O)c3scnc3C3CC3)C2)no1,test_scaffolds
COc1ccccc1C(NCc1ccncc1)c1ccccn1,test_scaffolds
O=C(Oc1ccc(C(=O)N2CCCC2)cc1)c1scnc1C1CC1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)c3ccnc4ccccc34)cc12,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)CCSc3ccccc3)cc12,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)Cc3c(F)cccc3Cl)cc12,test_scaffolds
CCc1cccc(CC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c1,test_scaffolds
CC(C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1)c1cccc(F)c1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)Cc3cc(F)ccc3F)cc12,test_scaffolds
Cc1cccc(CC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c1,test_scaffolds
CC(C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1)c1ccccc1F,test_scaffolds
CC(C)N(C(=O)c1cccc(-c2ccoc2)c1)C(C)C,test_scaffolds
CN(CC(F)F)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)CC3CCCC3)cc12,test_scaffolds
COc1ccccc1CC(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1,test_scaffolds
CCn1nccc1CNc1ccn(-c2ncccc2Cl)n1,test_scaffolds
N#CCOc1cccc(CC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)CC3CCCCCC3)cc12,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)C3COc4ccccc43)cc12,test_scaffolds
Fc1ccc2oc(CNc3ccn(-c4ncccc4Cl)n3)cc2c1,test_scaffolds
CCOc1ccc(F)c(C(=O)Oc2cc(C(N)=O)ccc2C)c1F,test_scaffolds
Cc1ccc(C(N)=O)cc1OC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
Cc1ccc(C(N)=O)cc1OC(=O)c1scnc1C1CC1,test_scaffolds
COc1ccc(C(C)C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cc1,test_scaffolds
O=C(c1cc(-n2cccn2)ccn1)N(Cc1ccco1)C1CCCC1,test_scaffolds
O=C(Cc1cn2ccsc2n1)N(Cc1ccco1)CC1CCCO1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)CSc3ccccc3F)cc12,test_scaffolds
O=C(c1ccc2c(n1)CCCC2)N(Cc1ccco1)CC1CCCO1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)c3ccc(C(F)(F)F)nc3)cc12,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)CSc3ccc(F)cc3)cc12,test_scaffolds
O=C(CNc1cc(F)ccc1OC(F)F)NCc1ccco1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)c3cc4ccccc4oc3=O)cc12,test_scaffolds
O=C(NCCCOCc1ccco1)NC1C2CCOC2C12CCCC2,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)Cc3cc(F)c(F)cc3F)cc12,test_scaffolds
O=C(c1ncoc1-c1ccco1)N1CCCN(c2ncccn2)CC1,test_scaffolds
O=C(NC1(C(=O)NCC2CC2)CCCC1)c1cc(-c2ccco2)[nH]n1,test_scaffolds
O=C(c1ccc(-c2ccco2)[nH]c1=O)N1CCOC(C2CCCO2)C1,test_scaffolds
CCSc1ccc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cn1,test_scaffolds
CC(C)Oc1ccc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cn1,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cc1,test_scaffolds
CCC(C)n1ncc(C(=O)NCc2scnc2C)c1C1CC1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc12,test_scaffolds
Cc1ccsc1C1CC1C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCCC(C(=O)N(C)C)C2)c1C1CC1,test_scaffolds
Cc1ccccc1SCC(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)Cc3ccc(F)cc3Cl)cc12,test_scaffolds
CCOc1cccc(CC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c1,test_scaffolds
Cc1cccc(C(C)C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c1,test_scaffolds
CCC(C)C(C)N(C(=O)c1scnc1C1CC1)C1CC1,test_scaffolds
CCOc1ccc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cn1,test_scaffolds
CCC(NC(=O)c1cccnc1OCC(F)F)c1nc(C)cs1,test_scaffolds
Cc1ccccc1CC(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)Cc3cccc(F)c3)cc12,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)c3ccc4c(c3)CCCC4)cc12,test_scaffolds
CC(Sc1ccccc1)C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)CCCC3CCCCC3)cc12,test_scaffolds
CCOc1ccc(CC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cc1,test_scaffolds
O=C(CC(F)(F)F)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)c3cc(-n4cccn4)ccn3)cc12,test_scaffolds
CCCCc1cc(NC(=O)c2ccc(-n3ccnn3)cc2)[nH]n1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)COCCc3ccccc3)cc12,test_scaffolds
CSc1ccc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cn1,test_scaffolds
CN(CC1CCCC1)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cn1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)c3cc4ccccc4s3)cc12,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)Cc3noc4ccccc34)cc12,test_scaffolds
COc1cc(CC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)ccc1C,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cc1F,test_scaffolds
NC(=O)CNS(=O)(=O)c1ccc(C(=O)NCC2CCCC2)o1,test_scaffolds
O=C(OCc1ccsc1)c1ccc(-c2ccncc2)o1,test_scaffolds
O=C(CC1CC2CCC1C2)N1CCCN(C(=O)c2cccs2)CC1,test_scaffolds
N#CC1(C(=O)NCC(O)c2cccs2)CCCC1,test_scaffolds
O=C(NCC(O)c1cccs1)c1cc(F)c(F)c(F)c1,test_scaffolds
O=C(c1ccc(O)cc1)N1CCN(CCc2cccs2)CC1,test_scaffolds
O=C(NCc1nc(-c2cccs2)n[nH]1)c1ccc2c(n1)CCCC2,test_scaffolds
O=C(CC1CCC1)N1CCN(Cc2noc(-c3cccs3)n2)CC1,test_scaffolds
O=c1ccn(Cc2nnc(-c3cccs3)o2)c2ccsc12,test_scaffolds
O=C(c1c[nH]c2ncccc12)N1CCC1c1ccc(Cl)cc1,test_scaffolds
O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCC2O)CC1,test_scaffolds
O=C(C1CC2CCC1C2)N1CCC(c2c[nH]c3ncccc23)CC1,test_scaffolds
O=C(Cc1c[nH]c2ncccc12)N1CCCC1c1ccc2c(c1)OCO2,test_scaffolds
O=C(c1cc2c(F)cccc2[nH]1)N1CCc2ccsc2C1,test_scaffolds
N#CCCN(C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1)C1CC1,test_scaffolds
O=C1CCCN1CC1CCCCN1C(=O)c1ccc2c(c1)CCC2,test_scaffolds
N#CC1(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)CC1,test_scaffolds
O=C(Cc1ccc2c(c1)OCO2)Nc1ccc2oc(=O)[nH]c2c1,test_scaffolds
O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)NC(C1CC1)C1CC1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)Cc3ccc(F)c(F)c3)cc12,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)c3cccc(-n4cccn4)n3)cc12,test_scaffolds
CCc1ccc(CC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cc1,test_scaffolds
Cc1ccc(C)c(CC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c1,test_scaffolds
N#CCOc1ccc(CC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cc1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)Cc3ccccc3Cl)cc12,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)Cc3ccccc3F)cc12,test_scaffolds
CCCC(C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1)c1ccccc1,test_scaffolds
COc1ccc(CC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cc1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)Cc3ccc(F)cc3)cc12,test_scaffolds
CC1c2ccccc2CCN1C(=O)c1cnc(C2CCCO2)s1,test_scaffolds
Cc1ccc(SCC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cc1,test_scaffolds
COc1cccc(CC(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c1,test_scaffolds
CC(Sc1ccccn1)C(=O)NC(c1ccccn1)C(C)C,test_scaffolds
CCOC(=O)CCC(C)NC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
O=C(c1scnc1C1CC1)N(CC(F)F)C1CC1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)c1ccnc2ccccc12,test_scaffolds
CC(C)C1C(=O)NCCN1C(=O)c1c[nH]c2ncccc12,test_scaffolds
CC(C)C1C(=O)NCCN1C(=O)c1ccc2cc[nH]c2c1,test_scaffolds
CC(C)C1C(=O)NCCN1C(=O)c1cccc2[nH]ccc12,test_scaffolds
Cc1nn(C)c(NC(=O)c2ccc(-n3ccnn3)cc2)c1C,test_scaffolds
CC(C)C1CCCCC1NC(=O)CS(=O)(=O)NCC1CCCO1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)c1ccc2ccccc2n1,test_scaffolds
CC(C)CC(=O)Nc1ccccc1OC1CCOC1,test_scaffolds
COC(=O)c1[nH]c(C)cc1NC(=O)c1cnc(C2CCCO2)s1,test_scaffolds
CCC(C)n1ncc(C(=O)NCCc2c(C)noc2C)c1C1CC1,test_scaffolds
CCNC(=O)C1CCCN(C(=O)c2cnn(C(C)CC)c2C2CC2)C1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)C1CSc2ccccc21,test_scaffolds
CC(C)C(NC(=O)c1cccc(-c2ccoc2)c1)C(N)=O,test_scaffolds
C#CCOc1ccccc1OC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
C#CCOc1ccccc1OC(=O)c1scnc1C1CC1,test_scaffolds
N#CCOc1cccc(CC(=O)NC2CCN(CC(F)(F)F)C2)c1,test_scaffolds
Cc1cnccc1NC(=O)c1cc(N2CCCC2=O)ccc1Cl,test_scaffolds
O=C(c1scnc1C1CC1)N1CCN(CC(F)F)CC1,test_scaffolds
CCOCCN(CC)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
CCOC(=O)CCC(C)NC(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
CCOC(=O)CCC(C)NC(=O)c1cccc2ccc(C)nc12,test_scaffolds
CCOC(=O)CCC(C)NC(=O)c1cc(C)nc2cc(F)ccc12,test_scaffolds
CCOC(=O)CCC(C)NC(=O)c1cc2ccc(F)cc2nc1C,test_scaffolds
CN(C)C(=O)C(C)(C)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(NC(=O)c1cnc(C2CCCO2)s1)C(=O)N1CCCCC1,test_scaffolds
Cn1nc(CC(C)(C)C)cc1NC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)c1cc2ccc(C)cc2nc1C,test_scaffolds
CCOC(=O)CCC(C)NC(=O)c1cccc2ncccc12,test_scaffolds
N#CCOc1cccc(CC(=O)N2CCCCC2c2ncc[nH]2)c1,test_scaffolds
CCS(=O)(=O)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
Cc1n[nH]c(C)c1CNC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
O=C(c1cccc(OCC(F)F)n1)N1CCC(n2cncn2)CC1,test_scaffolds
O=C(NCCc1ccc2c(c1)OCO2)c1ccc2n[nH]c(=O)n2c1,test_scaffolds
CN(C)c1cccc(CNC(=O)Cc2cccc(OCC#N)c2)c1,test_scaffolds
O=C(NC1CCN(c2ccccc2)C1=O)c1scnc1C1CC1,test_scaffolds
O=C(Cc1ccon1)N1CCCSc2ccc(Cl)cc21,test_scaffolds
CC(C)(C)CN(CCC#N)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1c(CNc2ccc3[nH]nc(C(N)=O)c3c2)cc(C#N)n1C,test_scaffolds
CN(C(=O)c1scnc1C1CC1)C1CCN(c2ccccc2)C1=O,test_scaffolds
NC(=O)c1n[nH]c2ccc(NCc3cnc4cnccn34)cc12,test_scaffolds
O=C(NCCCNC(=O)c1scnc1C1CC1)c1ccc(F)cc1,test_scaffolds
CCC(C)CN(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NCc3cc[nH]n3)cc12,test_scaffolds
O=C(Nc1ccc2[nH]nnc2c1)c1cc(F)cc2[nH]cnc12,test_scaffolds
NC(=O)c1ccc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)nc1,test_scaffolds
O=C(Nc1ccc2[nH]nnc2c1)c1ccc(Cl)cn1,test_scaffolds
O=c1[nH]c2cc(-c3nc(C4CCOC4)no3)ccc2n1C1CCCC1,test_scaffolds
O=C(NCc1nnc2n1CCCC2)Nc1ccc2[nH]ccc2c1,test_scaffolds
O=c1c2ccoc2ccn1Cc1ccc(F)c2cccnc12,test_scaffolds
O=S(=O)(c1cccc2ncccc12)N1CCCCC1CCO,test_scaffolds
O=S(=O)(c1cccc2ncccc12)N1CCC(O)C1,test_scaffolds
O=C(NCc1csc2ccccc12)NC1CCC(CO)CC1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NCc3cccc4cn[nH]c34)cc12,test_scaffolds
CCC1CCC(Nc2ccc3[nH]nc(C(N)=O)c3c2)C1,test_scaffolds
CC1CCCC1Nc1ccc2[nH]nc(C(N)=O)c2c1,test_scaffolds
O=C(NCCCNC(=O)c1scnc1C1CC1)c1cccc(F)c1,test_scaffolds
C=CC1CCN(C(=O)c2cnn(C(C)CC)c2C2CC2)CC1,test_scaffolds
OCCCN(CCO)c1ccc2cccc(Br)c2n1,test_scaffolds
NC(=O)CC1CCCN(c2ccc3cccc(Br)c3n2)C1,test_scaffolds
NS(=O)(=O)NCCc1cccc2cccnc12,test_scaffolds
COC(=O)c1cc(CNc2ccc3[nH]nc(C(N)=O)c3c2)c[nH]1,test_scaffolds
O=C(CO)N1CCN(C(=O)Nc2cccc3cccnc23)CC1,test_scaffolds
O=S(=O)(NC1CCN(CC(F)(F)F)C1)c1ccc2cn[nH]c2c1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NCc3cccc(-c4ccccn4)c3)cc12,test_scaffolds
CN(CC1CCC1)C(=O)c1cccnc1OCC(F)F,test_scaffolds
CN(CC1CCC1)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
O=C(Nc1ccc(-c2nc[nH]n2)cc1)c1cccnc1OCC(F)F,test_scaffolds
CCc1nc(C(C)NC(=O)c2cnn(C(C)CC)c2C2CC2)cs1,test_scaffolds
CCOc1ccc(F)c(C(=O)NC(C)c2csc(CC)n2)c1F,test_scaffolds
CC1CN(Cc2ccccc2)CCN1C(=O)c1scnc1C1CC1,test_scaffolds
Cc1nc2c(s1)C(N(C)C(=O)c1scnc1C1CC1)CCC2,test_scaffolds
CC(C)CC(C)(NC(=O)c1cccc(-c2ccoc2)c1)C(N)=O,test_scaffolds
CC1Cc2ccccc2C1NC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CCN(C(=O)c1cc(N2CCCC2=O)ccc1Cl)c1ccncc1,test_scaffolds
CCN(CC1CC1)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(C)COC(=O)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
O=C(NCCCc1nnc2ccccn12)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(NC1CCN(c2ccccc2F)C1=O)c1scnc1C1CC1,test_scaffolds
O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1scnc1C1CC1,test_scaffolds
Cc1csc(C2(NC(=O)c3scnc3C3CC3)CCCC2)n1,test_scaffolds
O=C(c1ccccc1SCC1CCCO1)N1CC2CCCC2C1,test_scaffolds
CC1(CNC(=O)C2(c3ccc(F)cc3F)CCOCC2)COC1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCC2(C)COC2)c1F,test_scaffolds
CC(=O)c1ccc(Oc2ccc(C(=O)NCC3(C)COC3)cc2)cc1,test_scaffolds
CC1(CNC(=O)c2scnc2C2CC2)COC1,test_scaffolds
CC1(CNC(=O)CCCn2ccc3cc(Cl)ccc32)COC1,test_scaffolds
CC1(CNC(=O)Cc2cccc(OCC#N)c2)COC1,test_scaffolds
COC(=O)CCN(C(=O)c1cccc(-c2ccoc2)c1)C(C)C,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(NCCCNC(=O)c1scnc1C1CC1)c1cccc(O)c1,test_scaffolds
CN(C)C(=O)C1(CNC(=O)c2cccc(-c3ccoc3)c2)CCCC1,test_scaffolds
CCC(CC)(NC(=O)c1cccc(-c2ccoc2)c1)C(N)=O,test_scaffolds
CCOCC1CCCN(C(=O)c2cnn(C(C)CC)c2C2CC2)C1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2scnc2C2CC2)c1,test_scaffolds
CN(C(=O)c1cccc(OCC(F)F)n1)C1CCc2ccccc2C1,test_scaffolds
CN(C(=O)c1scnc1C1CC1)C1CCc2ccccc2C1,test_scaffolds
Cc1cc(CNC(=O)c2cccnc2OCC(F)F)c(C)o1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCc2cc(C)oc2C)c1F,test_scaffolds
O=C(NCCOc1cccnc1)c1scnc1C1CC1,test_scaffolds
CCC1c2ccccc2CCN1C(=O)c1cnc(C2CCCO2)s1,test_scaffolds
CC(C)(CNC(=O)c1cccnc1OCC(F)F)c1cccs1,test_scaffolds
CC(C)c1cc(CNC(=O)c2cccc(OCC(F)F)n2)on1,test_scaffolds
CC(C)c1cc(CNC(=O)c2scnc2C2CC2)on1,test_scaffolds
CC(C)N1CCC(NC(=O)c2cccc(OCC(F)F)n2)C1=O,test_scaffolds
Cc1ccc(C2CCCN2C(=O)c2cnc(C3CCCO3)s2)s1,test_scaffolds
O=C(c1scnc1C1CC1)N1CCN(Cc2cccc(O)c2)CC1,test_scaffolds
COCc1csc(NC(=O)c2cnc(C3CCCO3)s2)n1,test_scaffolds
O=C(c1cnc(C2CCCO2)s1)N(CC1CC1)CC1CC1,test_scaffolds
CN(CCC1CCCCC1)C(=O)c1cnc(C2CCCO2)s1,test_scaffolds
COC(=O)C(NC(=O)c1cccc(-c2ccoc2)c1)C(C)(C)C,test_scaffolds
O=C1CCN(C(=O)c2cnc(C3CCCO3)s2)c2ccccc2N1,test_scaffolds
CCNC(=O)c1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)cc1,test_scaffolds
CCNC(=O)c1ccc(OC(=O)c2scnc2C2CC2)cc1,test_scaffolds
CCc1cc(NC(=O)c2ccc(-n3ccnn3)cc2)n(C)n1,test_scaffolds
O=C(NC1(c2nccs2)CCCC1)c1scnc1C1CC1,test_scaffolds
N#CCOc1cccc(CC(=O)NC2(c3nccs3)CCCC2)c1,test_scaffolds
CC(C)(NC(=O)Cc1cccc(OCC#N)c1)c1nccs1,test_scaffolds
Cc1csc(C(C)(C)NC(=O)Cc2cccc(OCC#N)c2)n1,test_scaffolds
CC(C)n1cc2cc(NC(=O)Cc3cccc(OCC#N)c3)ccc2n1,test_scaffolds
Cc1ccc(C2COCCN2C(=O)Cc2cccc(OCC#N)c2)o1,test_scaffolds
O=C(Nc1ccsc1)c1ccc(-n2ccnn2)cc1,test_scaffolds
CC(=O)c1cnc(NC(=O)c2cnc(C3CCCO3)s2)s1,test_scaffolds
Cc1ccnc(NC(=O)CN(C)C(=O)c2cccc(-c3ccoc3)c2)c1,test_scaffolds
CCC(=O)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
CC(=O)NCCCN(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(=O)NCCCN(C)C(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCOc1ccc(F)c(C(=O)N2CCCC(n3cccn3)C2)c1F,test_scaffolds
O=C(Nc1nncn1Cc1ccccc1)c1cccc(-c2ccoc2)c1,test_scaffolds
N#CCOc1cccc(CC(=O)N=c2[nH]ncn2Cc2ccccc2)c1,test_scaffolds
N#CCCN(CCC#N)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
NC(=O)c1csc(NC(=O)c2cnc(C3CCCO3)s2)n1,test_scaffolds
O=C(NCc1cccc(-n2cncn2)c1)c1ccccc1OCC1CC1,test_scaffolds
O=C(NCc1cccc2c1OCCCO2)c1ccccc1Cl,test_scaffolds
O=C(NCc1nncn1C1CC1)c1ccccc1Oc1cccnc1,test_scaffolds
Cc1csc(CN(C)C(=O)c2cccnc2OCC(F)F)n1,test_scaffolds
O=C(NCCCNC(=O)c1scnc1C1CC1)c1ccc(O)cc1,test_scaffolds
CN(CC1CCCO1)C(=O)c1cc(N2CCCC2=O)ccc1Cl,test_scaffolds
O=C(NC1(c2ccccc2F)CC1)c1scnc1C1CC1,test_scaffolds
COC(=O)C(C)(NC(=O)c1cccc(-c2ccoc2)c1)C1CC1,test_scaffolds
CN(CCNC(=O)c1cccc(-c2ccoc2)c1)C(=O)OC(C)(C)C,test_scaffolds
Cc1nc(C(C)(C)NC(=O)Cc2cccc(OCC#N)c2)sc1C,test_scaffolds
C=CCCCN(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CN(CCN1CCOCC1)C(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
CN(CCN1CCOCC1)C(=O)c1scnc1C1CC1,test_scaffolds
CN(CCN1CCOCC1)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
O=C(Oc1cccc(-n2cccn2)c1)c1scnc1C1CC1,test_scaffolds
CCOC(=O)CN(C)C(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCOC(=O)C(C)NC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCCC(CCC(N)=O)C2)c1C1CC1,test_scaffolds
Cc1nnc(-c2ccc(NC(=O)Cc3cccc(OCC#N)c3)cc2)o1,test_scaffolds
CC(CNC(=O)c1cccnc1OCC(F)F)c1cccs1,test_scaffolds
Cc1ccc(CC(C)NC(=O)c2cccnc2OCC(F)F)s1,test_scaffolds
CCC(C)n1ncc(C(=O)NC(C)Cc2c(C)noc2C)c1C1CC1,test_scaffolds
CCC(NC(=O)c1cccnc1OCC(F)F)c1nccs1,test_scaffolds
CN1CC(NC(=O)c2cccc(OCC(F)F)n2)CCC1=O,test_scaffolds
CC1c2ccc(F)cc2CCN1C(=O)c1cnc(C2CCCO2)s1,test_scaffolds
O=C(Nc1cnn(-c2ncccn2)c1)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(Nc1cnn(-c2ncccn2)c1)c1scnc1C1CC1,test_scaffolds
CN1CCC(NC(=O)c2cccc(OCC(F)F)n2)C1=O,test_scaffolds
COc1ccccc1C1CCN(C(=O)c2scnc2C2CC2)C1,test_scaffolds
CC(C)C1CN(C)CCN1C(=O)c1scnc1C1CC1,test_scaffolds
O=C(Nc1ccc(NC(=O)C2(c3ccccc3F)CC2)cn1)C1CC1,test_scaffolds
COC(=O)Cc1ccccc1OC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
COC(=O)Cc1ccccc1OC(=O)c1scnc1C1CC1,test_scaffolds
Cc1csc(N(C(=O)c2cnc(C3CCCO3)s2)C2CC2)n1,test_scaffolds
CCN(C(=O)c1cnc(C2CCCO2)s1)c1nc(C)cs1,test_scaffolds
CCC(C)(NC(=O)Cc1cccc(OCC#N)c1)c1nccs1,test_scaffolds
O=C(NC1(c2cccc(F)c2)CC1)c1scnc1C1CC1,test_scaffolds
NC(=O)COc1ccc(OC(=O)c2scnc2C2CC2)cc1,test_scaffolds
COC(=O)C1CCCC1NC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
O=C(Nc1ccncc1)N1CC(Cc2ccccc2Cl)C1,test_scaffolds
O=C1NCC(C(=O)NCc2ccccc2CN2CCOCC2)N1,test_scaffolds
O=C(Cc1c[nH]c2ncccc12)NCc1ccccc1OC1CCC1,test_scaffolds
O=C(NCCc1ccncc1)NCc1ccccc1OC1CCC1,test_scaffolds
O=C(NCc1ccccc1OC1CCC1)c1ccc2nncn2c1,test_scaffolds
CCOc1ccc(F)c(C(=O)Nc2ccnc(N(C)C)n2)c1F,test_scaffolds
CN(C)c1nccc(NC(=O)c2scnc2C2CC2)n1,test_scaffolds
COc1ccc(COCCCC(=O)N2CCC(C)CC2C)cc1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCC(C)CC2C)c1C1CC1,test_scaffolds
CC(C)N(C(=O)c1cnc(C2CCCO2)s1)C1CCC1,test_scaffolds
O=C(CNc1ccccc1Cl)Nc1ccc[nH]c1=O,test_scaffolds
CCOC1CC(N(C)C(=O)c2cnc(C3CCCO3)s2)C1(C)C,test_scaffolds
O=C(NCCCCn1ccccc1=O)c1scnc1C1CC1,test_scaffolds
CC(NC(=O)c1cnc(C2CCCO2)s1)c1cnn(C)c1,test_scaffolds
CC(NC(=O)Cc1cccc(OCC#N)c1)c1cnn(C)c1,test_scaffolds
CCN(CC)C(=O)c1ccc(OC(=O)c2scnc2C2CC2)cc1,test_scaffolds
CCN(CC)C(=O)c1cccc(OC(=O)c2scnc2C2CC2)c1,test_scaffolds
O=C(Nc1nc(-c2ccccc2F)n[nH]1)c1ccc(-n2ccnn2)cc1,test_scaffolds
CC1CCN(C)c2ccccc2N1C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
N#CCOc1cccc(CC(=O)NC2CCc3c(O)cccc32)c1,test_scaffolds
O=C(NC1CCc2c(O)cccc21)c1cccc(OCC(F)F)n1,test_scaffolds
CCC(C)(NC(=O)Cc1cccc(OCC#N)c1)c1nc(C)cs1,test_scaffolds
Cc1ccc(N2CCC(NC(=O)c3scnc3C3CC3)C2=O)cc1,test_scaffolds
CC(Oc1ccc(OC(=O)c2scnc2C2CC2)cc1)C(N)=O,test_scaffolds
O=C(c1cnc(C2CCCO2)s1)N1CCCC(c2nccs2)C1,test_scaffolds
CCOc1ccc(F)c(C(=O)Oc2c(C)nn(C)c2C)c1F,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2nc3ccccc3[nH]2)c1,test_scaffolds
Cc1csc(C(NC(=O)c2cccc(-c3ccoc3)c2)C2CC2)n1,test_scaffolds
Cc1cnc(C(NC(=O)c2cccc(-c3ccoc3)c2)C2CC2)s1,test_scaffolds
CCC(CC)c1cc(CNC(=O)c2scnc2C2CC2)on1,test_scaffolds
O=C(NC(c1nccs1)C1CC1)c1cccc(-c2ccoc2)c1,test_scaffolds
COC(C)(C)CC(C)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCC3(CCCCC3)C2)c1C1CC1,test_scaffolds
CCOc1ccc(F)c(C(=O)Nc2cc(CC)nc(C)n2)c1F,test_scaffolds
CCc1cc(NC(=O)c2scnc2C2CC2)nc(C)n1,test_scaffolds
CCOc1ccc(F)c(C(=O)N2CCCC3CCCC32)c1F,test_scaffolds
O=C(c1scnc1C1CC1)N1CCCC2CCCC21,test_scaffolds
N#CCOc1cccc(CC(=O)N2CCCC3CCCC32)c1,test_scaffolds
Cc1nnc(-c2cccc(NC(=O)c3scnc3C3CC3)c2)o1,test_scaffolds
O=C(c1scnc1C1CC1)N(CC1CCCO1)C1CCCC1,test_scaffolds
CC(C)c1cnc(NC(=O)c2cnc(C3CCCO3)s2)s1,test_scaffolds
Cc1nc(CN2CCN(C(=O)c3scnc3C3CC3)CC2)oc1C,test_scaffolds
CN(C(=O)c1cnc(C2CCCO2)s1)C1CCC1,test_scaffolds
CC1CC(NC(=O)c2scnc2C2CC2)C(=O)N1c1ccccc1,test_scaffolds
CC(C)OC(=O)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
NC(=O)N1CCC(NC(=O)c2cnc(C3CCCO3)s2)CC1,test_scaffolds
NC(=O)N1CCC(NC(=O)c2ccc(-n3ccnn3)cc2)CC1,test_scaffolds
O=C(CC1(CC(=O)NC2CC=CC2)CCCC1)NC1CC=CC1,test_scaffolds
O=C(CC1(N2CCOCC2)CCCC1)NCCc1nnc2n1CCC2,test_scaffolds
C1CCC2(C1)CC(Nc1nc(C3CC3)ns1)CCO2,test_scaffolds
NC(=O)C1CCC(C(=O)N2CCC3(CCCC3)CC2)CC1,test_scaffolds
NC(=O)C1CCC(C(=O)N2CCC3(CCCCC3)CC2)CC1,test_scaffolds
CC(C)(C)c1csc(CNC(=O)Cc2cccc(OCC#N)c2)n1,test_scaffolds
O=C1CC(C(=O)N2CCC3CCCCC32)CCN1,test_scaffolds
O=C(C1CC1)N1CCCC(C(=O)N2CC3CCCCC3C2)C1,test_scaffolds
CC(NC(=O)c1ccc(-n2ccnn2)cc1)C(C)N1CCOCC1,test_scaffolds
CC(NC(=O)c1scnc1C1CC1)C(C)N1CCOCC1,test_scaffolds
CC(NC(=O)Cc1cccc(OCC#N)c1)C(C)N1CCOCC1,test_scaffolds
O=C(CCCc1nc(C2CC2)no1)NCC1(O)CCCCCC1,test_scaffolds
O=C1CC(c2nc(C3CCCC3)no2)CN1C1CCCCCC1,test_scaffolds
N#CCOc1cccc(CC(=O)N2CCC(N3CCCC3=O)CC2)c1,test_scaffolds
O=C(c1cccc(-c2ccoc2)c1)N1CCC(N2CCCC2=O)CC1,test_scaffolds
O=C(Cn1c2c(sc1=O)CCCCC2)N1CCCCCC1,test_scaffolds
O=S(=O)(N1CCCCC1)N1CC2CCCC2C1,test_scaffolds
CC(C)OC(=O)C(C)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCc1cnc(NC(=O)c2cnc(C3CCCO3)s2)s1,test_scaffolds
CCC(NC(=O)c1cnc(C2CCCO2)s1)c1c(C)nn(C)c1C,test_scaffolds
CCC(NC(=O)Cc1cccc(OCC#N)c1)c1c(C)nn(C)c1C,test_scaffolds
Cc1nsc(NC(=O)C2(c3ccc(F)cc3F)CCCC2)n1,test_scaffolds
CN(CCc1cccs1)C(=O)c1cccnc1OCC(F)F,test_scaffolds
CCOc1ccc(F)c(C(=O)N(C)CCc2cccs2)c1F,test_scaffolds
Cc1nsc(N2CCCN(C(=O)c3scnc3C3CC3)CC2)n1,test_scaffolds
COc1ccc(COC(=O)c2ccc(-n3ccnn3)cc2)cn1,test_scaffolds
COc1ccc(COC(=O)c2scnc2C2CC2)cn1,test_scaffolds
O=C(NC1(c2cccc(F)c2)CCOCC1)c1scnc1C1CC1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCc2csc(C(C)C)n2)c1F,test_scaffolds
CCC(C)n1ncc(C(=O)NCc2csc(C(C)C)n2)c1C1CC1,test_scaffolds
N#CCCN(CC(F)(F)F)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1nc2cc(NC(=O)Cc3cccc(OCC#N)c3)ccc2n1C,test_scaffolds
CC(C)(C)C(NC(=O)c1cccc(-c2ccoc2)c1)C(N)=O,test_scaffolds
COc1ccc(COCCCC(=O)N2CC(C)CCC2C)cc1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CC(C)CCC2C)c1C1CC1,test_scaffolds
COC1(C)CC(N(C)C(=O)c2cnc(C3CCCO3)s2)C1(C)C,test_scaffolds
Cc1nc(CN2CCN(C(=O)c3scnc3C3CC3)CC2)no1,test_scaffolds
C#CCN(CC#C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCOc1ccc(F)c(C(=O)N(C)c2c(C)noc2C)c1F,test_scaffolds
CCC(C)n1ncc(C(=O)Nc2nc3ccc(F)cn3n2)c1C1CC1,test_scaffolds
CCOc1ccc(F)c(C(=O)Nc2nc3ccc(F)cn3n2)c1F,test_scaffolds
O=C(NCC(F)F)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CC(C)CC1COCCN1C(=O)c1ccc(C(N)=O)o1,test_scaffolds
CC(C)CCc1noc(Cn2c(=O)oc3cccnc32)n1,test_scaffolds
CC(C)CCn1cc(C(=O)N2CCSc3ccccc32)nn1,test_scaffolds
O=C(Nc1cnn(-c2ccccc2F)c1)c1ccco1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCC(CC(=O)NC)CC2)c1C1CC1,test_scaffolds
CN(Cc1nccs1)C(=O)c1cccnc1OCC(F)F,test_scaffolds
CCOc1ccc(F)c(C(=O)N2CCC(Cc3cnn(C)c3)C2)c1F,test_scaffolds
CCOc1ccc(F)c(C(=O)NCc2csc(CC)n2)c1F,test_scaffolds
CCc1nc(CNC(=O)c2cnn(C(C)CC)c2C2CC2)cs1,test_scaffolds
C#CCN(C(=O)c1cnc(C2CCCO2)s1)c1nccs1,test_scaffolds
CCC(C)n1ncc(C(=O)NCc2csc(N(C)C)n2)c1C1CC1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCc2csc(N(C)C)n2)c1F,test_scaffolds
O=C(NC1CCOC1c1ccccc1)c1cccnc1OCC(F)F,test_scaffolds
CCc1nc(CN2CCN(C(=O)c3scnc3C3CC3)CC2)no1,test_scaffolds
NC(=O)c1ccc(CNC(=O)c2cccnc2OCC(F)F)o1,test_scaffolds
CCc1cnc(CN(C)C(=O)c2cccnc2OCC(F)F)s1,test_scaffolds
NC(=O)CC(NC(=O)c1ccc(-n2ccnn2)cc1)C1CCCCC1,test_scaffolds
NC(=O)CC(NC(=O)c1scnc1C1CC1)C1CCCCC1,test_scaffolds
CC(NC(=O)c1ccc(-n2ccnn2)cc1)C(=O)OC1CCCC1,test_scaffolds
CCC1(NC(=O)c2cnc(C3CCCO3)s2)CCC1,test_scaffolds
Cn1ccc(CNC(=O)c2scnc2C2CC2)c1,test_scaffolds
CC(Cc1ccsc1)N(C)C(=O)c1cnc(C2CCCO2)s1,test_scaffolds
CCc1nc(C2(NC(=O)c3scnc3C3CC3)CCCC2)no1,test_scaffolds
CC(C)c1nc(C2(NC(=O)c3scnc3C3CC3)CCCC2)no1,test_scaffolds
CC(OC(=O)c1cccnc1OCC(F)F)c1ccc(C#N)cc1,test_scaffolds
CCC(C)(CC(=O)OC)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCC(C)n1ncc(C(=O)NCc2ccnc3ccccc23)c1C1CC1,test_scaffolds
Cc1nc(C)c(CCNC(=O)c2cccnc2OCC(F)F)s1,test_scaffolds
O=C(Nc1ccn(CC(F)F)n1)c1cccnc1OCC(F)F,test_scaffolds
O=C(c1cccc(-c2ccoc2)c1)N(CC1CC1)CC(F)(F)F,test_scaffolds
CC(C)(C)C(C#N)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(N1CCN(C(=O)c2scnc2C2CC2)CC1)C(F)(F)F,test_scaffolds
CN(CC1CCOC1)C(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCC(C)n1ncc(C(=O)NCC2CCC(C(N)=O)CC2)c1C1CC1,test_scaffolds
NC(=O)C1CCC(CNC(=O)c2scnc2C2CC2)CC1,test_scaffolds
O=C(c1cnc(C2CCCO2)s1)N(CC(F)(F)F)C1CCC1,test_scaffolds
CCc1cnc(C(C)NC(=O)c2cccnc2OCC(F)F)s1,test_scaffolds
Cc1cnc(C(C)NC(=O)c2cccnc2OCC(F)F)s1,test_scaffolds
O=C(C(c1ccccc1)N1CCCC1)N1CCCC(n2cncn2)C1,test_scaffolds
CC1(CNC(=O)c2cccnc2OCC(F)F)CCC1,test_scaffolds
CC1CSc2ccccc2N1C(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
Cc1cnc(C(C)(C)NC(=O)Cc2cccc(OCC#N)c2)s1,test_scaffolds
Cc1nc2n(n1)CCCC2NC(=O)c1cccnc1OCC(F)F,test_scaffolds
CCOc1ccc(F)c(C(=O)NCC(c2cccnc2)C(C)C)c1F,test_scaffolds
O=C(Nc1ccc(-c2ccccc2)nn1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(c1cccc(-c2ccoc2)c1)N1CCSc2ccncc21,test_scaffolds
O=C(NC1CCCn2ncnc21)c1cccnc1OCC(F)F,test_scaffolds
CCCc1cc(NC(=O)c2cccnc2OCC(F)F)n[nH]1,test_scaffolds
O=C(c1ccc(-n2ccnn2)cc1)N(CC1CCC1)c1ccccc1,test_scaffolds
CC(N(C)C(=O)c1cccc(-c2ccoc2)c1)C1(C)CC1,test_scaffolds
CCC1(CNC(=O)c2cccnc2OCC(F)F)CCC1,test_scaffolds
O=C(c1cnc(C2CCCO2)s1)N(CCC(F)(F)F)C1CCC1,test_scaffolds
COc1ncnc(N(C)C)c1NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(C)(C)C1CCC(O)(CNC(=O)c2scnc2C2CC2)CC1,test_scaffolds
CN(C)c1ncncc1NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCCC(C(=O)NC)C2)c1C1CC1,test_scaffolds
O=C(NCCC1CCC1)C1(c2ccc(F)cc2F)CCOCC1,test_scaffolds
Cc1ccc(CCNC(=O)c2cccc(OCC(F)F)n2)cn1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCCc2ccc(C)nc2)c1F,test_scaffolds
CN(C(=O)c1cnc(C2CCCO2)s1)C1CCC(C)(C)CC1,test_scaffolds
O=C(NC1CCN(c2ncccc2F)C1)c1scnc1C1CC1,test_scaffolds
CC1CN(C(=O)c2ccc(-n3ccnn3)cc2)c2ccccc2S1,test_scaffolds
O=C(c1cccc(-c2ccoc2)c1)N1CCCC(N2CCCC2=O)C1,test_scaffolds
CN(Cc1nc2ccccc2n1C)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CCC(CC)C(O)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COCC(C)(NC(=O)c1cccc(-c2ccoc2)c1)C(=O)OC,test_scaffolds
COC(=O)C(C)(C)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
C#CCN(C(=O)Cc1cccc(OCC#N)c1)C1CCCC1,test_scaffolds
O=C(CCCn1ccc2cc(Cl)ccc21)NCc1ncc[nH]1,test_scaffolds
O=C(NCc1ncc[nH]1)c1cccnc1OCC(F)F,test_scaffolds
CCCC1CCCN(C(=O)c2cnn(C(C)CC)c2C2CC2)C1,test_scaffolds
CCC1CCCCC1N(C)C(=O)c1cnc(C2CCCO2)s1,test_scaffolds
O=C(N1CCC2(CCC2)C1)C1(c2ccc(F)cc2F)CCOCC1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCC(OC(C)(C)C)CC2)c1C1CC1,test_scaffolds
COc1cccc2c1CCC2NC(=O)c1cccc(OCC(F)F)n1,test_scaffolds
O=C(NCc1c(F)cccc1F)C(O)c1ccccc1,test_scaffolds
CC(C)OC(=O)C(C)N(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(Cn1ccc(=O)c2ccccc21)NC(c1ccccc1)C1CCC1,test_scaffolds
CCOc1cccc(COC(=O)c2cnc(C3CCCO3)s2)n1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCC(COC)CC2)c1C1CC1,test_scaffolds
O=C1NCC(C(=O)NCC(c2ccccc2)c2ccccc2)N1,test_scaffolds
CC(CNC(=O)c1ccc(-n2ccnn2)cc1)N1CCOCC1C,test_scaffolds
CC(CNC(=O)c1scnc1C1CC1)N1CCOCC1C,test_scaffolds
CC(CNC(=O)Cc1cccc(OCC#N)c1)N1CCOCC1C,test_scaffolds
Cc1nc(CC(C)C)c(NC(=O)c2scnc2C2CC2)s1,test_scaffolds
CN(C(=O)Cc1cccc(OCC#N)c1)c1ccc2c(c1)CCO2,test_scaffolds
O=C(c1cccc(OCC(F)F)n1)N1CCC(Oc2cccnc2)C1,test_scaffolds
NC(=O)c1ccc(NC(=O)C2(c3ccc(F)cc3F)CCCC2)cn1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCCc2cnn(C)c2C)c1F,test_scaffolds
CC(NC(=O)c1cccc(-c2ccoc2)c1)C(=O)OC(C)(C)C,test_scaffolds
Cc1ccc2c(c1)C(NC(=O)c1scnc1C1CC1)CO2,test_scaffolds
CCOc1ccc(F)c(C(=O)NC(C)CCN2CCOCC2)c1F,test_scaffolds
O=C(Nc1ccnn1CC1CC1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(Nc1ccnn1CC1CC1)c1scnc1C1CC1,test_scaffolds
CCc1nc2c(s1)C(N(C)C(=O)c1scnc1C1CC1)CCC2,test_scaffolds
O=C(c1ccc(-n2ccnn2)cc1)N1CCOC2(CCCCCC2)C1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCCC(COC)C2)c1C1CC1,test_scaffolds
CCOCC1CCN(C(=O)c2cnn(C(C)CC)c2C2CC2)CC1,test_scaffolds
Cc1nc(C)n(-c2ccccc2NC(=O)c2scnc2C2CC2)n1,test_scaffolds
CN(CCNS(C)(=O)=O)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC1CN2CCCC2CN1C(=O)c1cnc(C2CCCO2)s1,test_scaffolds
Cc1nn(C)c2[nH]nc(NC(=O)c3cccc(-c4ccoc4)c3)c12,test_scaffolds
O=C(NCC1CN(C2CC2)CCO1)c1cnc(C2CCCO2)s1,test_scaffolds
O=C(N1CCC(CN2CCOCC2)C1)C1(c2ccccc2)CCC1,test_scaffolds
O=C(CCc1nnc(C2CCCC2)o1)NC1(c2ccccc2)CCC1,test_scaffolds
O=C1CC(c2ccccc2)N(Cc2nc3ccccc3c(=O)[nH]2)CCN1,test_scaffolds
O=C(NCc1nnc2n1CCC2)NCC1CC1c1ccccc1,test_scaffolds
O=C(NCC1CC1c1ccccc1)c1ncoc1C1CCCO1,test_scaffolds
O=C(NCC1CC1c1ccccc1)c1ccccc1N1CCOCC1,test_scaffolds
O=C(c1cccnc1-n1cccn1)N1CCOC(c2ccccc2)C1,test_scaffolds
O=C(c1cc(-c2ccncc2)on1)N1CCC(=Cc2ccccc2)CC1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCC2CN(C3CC3)CCO2)c1F,test_scaffolds
Cc1ccc(=O)n(CC(=O)N2c3ccccc3CCC2C(C)C)n1,test_scaffolds
COCC(C)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
CC(=O)N1CCC(C(=O)N2c3ccccc3CCC2C(C)C)C1,test_scaffolds
CC(C)C1CCc2ccccc2N1C(=O)CCOC1CCOCC1,test_scaffolds
CC(=O)N1CCC(C(=O)N2c3ccccc3CCC2C(C)C)CC1,test_scaffolds
CCOc1ccc(F)c(C(=O)N2CCOC3(CCCC3)C2)c1F,test_scaffolds
O=C(NC1CCN(C2CCCCC2)C1=O)c1scnc1C1CC1,test_scaffolds
CCc1nn(C)c2[nH]nc(NC(=O)c3cccc(-c4ccoc4)c3)c12,test_scaffolds
CC(C)(C)OC(=O)N1CC(NC(=O)c2scnc2C2CC2)C1,test_scaffolds
Cc1ccnc(-n2nccc2NC(=O)Cc2cccc(OCC#N)c2)c1,test_scaffolds
CCOc1ccc(F)c(C(=O)Nc2cc(COC)ncn2)c1F,test_scaffolds
COCc1cc(NC(=O)c2scnc2C2CC2)ncn1,test_scaffolds
N#Cc1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)c(F)c1,test_scaffolds
N#Cc1ccc(OC(=O)c2scnc2C2CC2)c(F)c1,test_scaffolds
COCCc1cc(NC(=O)c2ccc(-n3ccnn3)cc2)n(C)n1,test_scaffolds
CC(C)N(CC(F)F)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1nc(NC(=O)c2cccc(OCC(F)F)n2)cc(C2CC2)n1,test_scaffolds
O=C(NC1CCOC2(CCCCC2)C1)c1scnc1C1CC1,test_scaffolds
COCCC1(CNC(=O)c2cccc(-c3ccoc3)c2)CC1,test_scaffolds
O=C(OCC(F)F)c1cccc(-c2ccoc2)c1,test_scaffolds
CS(=O)(=O)NCCOC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(C)OCCOC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(=O)NCCCOC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(C)NC(=O)COC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COCCCOC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(OCCN1CCCC1=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCOC(=O)COC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(OCc1nnnn1-c1ccccc1)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(OCc1ccc(-n2ccnc2)nc1)c1cccc(-c2ccoc2)c1,test_scaffolds
CCOCCOC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
NS(=O)(=O)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
O=C(NC(Cc1ccccc1)C(F)(F)F)C1CCOC1,test_scaffolds
O=C(Nc1cccc2[nH]cnc12)c1cccc(OCC(F)F)n1,test_scaffolds
COC(=O)C1(N(C)C(=O)Cc2cccc(OCC#N)c2)CCCC1,test_scaffolds
CC(NC(=O)Cc1cccc(OCC#N)c1)c1nc2ccccc2n1C,test_scaffolds
COCC(C)(C#N)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCCn2cnnc2C2CC2)c1F,test_scaffolds
CC(C1Cc2ccccc2O1)N(C)C(=O)c1scnc1C1CC1,test_scaffolds
CNC(=O)C(C)(C)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CNC(=O)C(C)(C)CNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCNC(=O)C(C)(C)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(C)c1nncn1CCNC(=O)c1scnc1C1CC1,test_scaffolds
CCc1ncc(NC(=O)c2cccc(-c3ccoc3)c2)cn1,test_scaffolds
CN(CCC1CC1)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCc1ncsc1NC(=O)c1cnn(C(C)CC)c1C1CC1,test_scaffolds
CCc1ncsc1NC(=O)c1scnc1C1CC1,test_scaffolds
COC(=O)C1(NC(=O)c2cnc(C3CCCO3)s2)CCC1,test_scaffolds
CCC(C)C(C)(O)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCC(C)CN2CCOCC2)c1F,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2ccc(O)c(F)c2)c1,test_scaffolds
O=C(c1cccc(OCC(F)F)n1)N1CCC2(CCCC2)CC1,test_scaffolds
CCC(C)(C#N)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1cc(C#N)ccc1COC(=O)c1cccnc1OCC(F)F,test_scaffolds
Cc1cc(NC(=O)c2cccnc2OCC(F)F)nn1C,test_scaffolds
O=C1CCCN1c1ccc(Cl)c(C(=O)N2CCOCC23CCC3)c1,test_scaffolds
Cn1ccc(C(NC(=O)c2scnc2C2CC2)C(F)(F)F)c1,test_scaffolds
CN(C(=O)Cc1cccc(OCC#N)c1)C1CCCc2c1cnn2C,test_scaffolds
O=C1CCC(COC(=O)c2cccc(OCC(F)F)n2)N1,test_scaffolds
CC1(COC(=O)c2cccc(OCC(F)F)n2)COC1,test_scaffolds
COCC(NC(=O)c1cccc(-c2ccoc2)c1)C1CC1,test_scaffolds
CCC(C)n1ncc(C(=O)NCC(C)c2c(C)noc2C)c1C1CC1,test_scaffolds
CN(C)c1ncc(NC(=O)c2cccc(-c3ccoc3)c2)cn1,test_scaffolds
CC(O)(CNC(=O)c1cnc(C2CCCO2)s1)c1ccsc1,test_scaffolds
Cc1cnn(-c2ccncc2NC(=O)c2ccc(-n3ccnn3)cc2)c1,test_scaffolds
CCOC(=O)C(NC(=O)c1cccc(-c2ccoc2)c1)C(C)C,test_scaffolds
COCCOC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCCC2=CCCC2)c1F,test_scaffolds
CS(=O)(=O)NCCOC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CNC(=O)CCCN(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CNC(=O)CCCN(C)C(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
O=C(c1scnc1C1CC1)N1CCC(Cn2ccnn2)CC1,test_scaffolds
CC(C)NC(=O)COC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
O=C(Cn1cc(C2CC2)nn1)Nc1ccnn1CCc1ccccc1,test_scaffolds
Cn1cc(COC(=O)C2(c3ccc(F)cc3F)CCCC2)cn1,test_scaffolds
CCOc1ccc(F)c(C(=O)Nc2cc(OC)ncn2)c1F,test_scaffolds
COc1cc(NC(=O)c2scnc2C2CC2)ncn1,test_scaffolds
CC(=O)NCCCOC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
Cn1cnnc1-c1cncc(NC(=O)c2cccc(-c3ccoc3)c2)c1,test_scaffolds
N#CCCN(Cc1ccccc1)CC(O)c1cccs1,test_scaffolds
O=S(=O)(c1cccc2cccnc12)N(CCO)Cc1ccccc1,test_scaffolds
OC(CN(Cc1ccccc1)Cc1cccnc1)c1ccco1,test_scaffolds
NC(=O)COC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
COC1CCC2OCCN(C(=O)Cc3cccc(OCC#N)c3)C2C1,test_scaffolds
CC(NC(=O)c1cccc(OCC(F)F)n1)C1COc2ccccc21,test_scaffolds
CCC(C)n1ncc(C(=O)NCCc2ccncc2C)c1C1CC1,test_scaffolds
N#CCCN(CCN1CCOCC1)C(=O)c1scnc1C1CC1,test_scaffolds
CCc1noc(C)c1NC(=O)c1cc(N2CCCC2=O)ccc1Cl,test_scaffolds
CCOc1ccc(F)c(C(=O)Nc2c(CC)noc2C)c1F,test_scaffolds
O=C(Nc1cccnc1-c1ccccc1)c1scnc1C1CC1,test_scaffolds
COc1cccc(F)c1OC(=O)c1scnc1C1CC1,test_scaffolds
COc1cccc(F)c1OC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
CCC(C)n1ncc(C(=O)NCC2CCCC(O)C2)c1C1CC1,test_scaffolds
COCCN(CCC#N)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC1CCC(CN(C)C(=O)c2ccc(-n3ccnn3)cc2)CC1,test_scaffolds
CC1CCC(CN(C)C(=O)c2scnc2C2CC2)CC1,test_scaffolds
CC(=O)N1CC(NC(=O)c2cc(N3CCCC3=O)ccc2Cl)C1,test_scaffolds
CC(=O)N1CC(NC(=O)C2CCC(=O)N(c3ccc(C)c(C)c3)C2)C1,test_scaffolds
CC(=O)N1CC(NC(=O)c2scnc2C2CC2)C1,test_scaffolds
O=C(NCCC1Cc2ccccc2C1)c1scnc1C1CC1,test_scaffolds
CC(NC(=O)c1cccnc1OCC(F)F)C1CCC1,test_scaffolds
CC(NC(=O)Cc1cccc(OCC#N)c1)C1CCC1,test_scaffolds
CC1CN(C)CC(C)N1C(=O)c1scnc1C1CC1,test_scaffolds
CC(=O)c1ccc(Oc2ccc(C(=O)NC3(C)CCOC3)cc2)cc1,test_scaffolds
CC1(NC(=O)Cc2cccc(OCC#N)c2)CCOC1,test_scaffolds
CC1CCCC(C#N)(NC(=O)c2cnc(C3CCCO3)s2)C1,test_scaffolds
CCCC(C)c1cc(NC(=O)c2ccc(-n3ccnn3)cc2)[nH]n1,test_scaffolds
CC(C)(C)Cc1cc(NC(=O)c2ccc(-n3ccnn3)cc2)[nH]n1,test_scaffolds
CCC(C)n1ncc(C(=O)NCc2sc(C)nc2C)c1C1CC1,test_scaffolds
O=C(OC(C1CCCO1)C(F)(F)F)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(Nc1cc(-c2ccccc2)on1)c1cnc(C2CCCO2)s1,test_scaffolds
Cc1cc(NC(=O)c2cc(N3CCCC3=O)ccc2Cl)c[nH]c1=O,test_scaffolds
C#CCC(NC(=O)c1cccc(-c2ccoc2)c1)C(N)=O,test_scaffolds
CCC(C)n1ncc(C(=O)NCc2nc(C)sc2C)c1C1CC1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCc2nc(C)sc2C)c1F,test_scaffolds
O=C(c1ccc(-n2ccnn2)cc1)N1CCC(CN2CCOCC2)C1,test_scaffolds
CC1(C)CCC(CNC(=O)c2scnc2C2CC2)CC1,test_scaffolds
COCC(NC(=O)c1cccc(-c2ccoc2)c1)C(N)=O,test_scaffolds
COCC(NC(=O)C1(c2ccc(F)cc2F)CCCC1)C(N)=O,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(N2CCCC2=O)ccc1Cl,test_scaffolds
CCOc1ccc(F)c(C(=O)Nc2c(C)noc2CC)c1F,test_scaffolds
N#CCOc1cccc(CC(=O)NC2CCCC2C(N)=O)c1,test_scaffolds
O=C(C1CN(Cc2ccccc2)CCO1)N1CCCC1c1ccco1,test_scaffolds
c1ccc(CN2CCOC3CN(Cc4nnnn4C4CC4)CC32)cc1,test_scaffolds
O=C(NCc1cn[nH]n1)C1CC1c1ccc(OCc2ccccc2)cc1,test_scaffolds
CN1C(=O)CCc2cc(C(=O)Nc3ccc(C(C)(C)C)nn3)ccc21,test_scaffolds
CC(C)(C)c1ccc(NC(=O)c2ccnc(OCC(F)F)c2)nn1,test_scaffolds
CCOC(C)c1nc(CC(=O)NCC2CCC(C)(C)CC2)cs1,test_scaffolds
Cc1nn(C)c(C)c1OCC(=O)NCC1CCC(C)(C)CC1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCC1CCC(C)(C)CC1,test_scaffolds
Cc1noc(C)c1CC(C)C(=O)NCC1CCC(C)(C)CC1,test_scaffolds
CC1(C)CCC(CNC(=O)Cn2cnnn2)CC1,test_scaffolds
Cc1cnn(CCC(=O)NCC2CCC(C)(C)CC2)c1,test_scaffolds
CC(C)c1nnnn1CC(=O)NCC1CCC(C)(C)CC1,test_scaffolds
CC1(C)CCC(CNC(=O)CCCNC(=O)c2cccnc2)CC1,test_scaffolds
Cc1nc(CC(=O)NCC2CCC(C)(C)CC2)cs1,test_scaffolds
CCc1nc(CC(=O)NCC2CCC(C)(C)CC2)cs1,test_scaffolds
Cc1noc(C)c1C(C)CC(=O)NCC1CCC(C)(C)CC1,test_scaffolds
CC1(C)CCC(CNC(=O)CC2OC(=O)c3ccccc32)CC1,test_scaffolds
C=CC(CC(=O)N1CC(C)C(=O)Nc2ccccc21)c1ccccc1,test_scaffolds
N#Cc1ccc(NC(=O)C2CCC(F)(F)CC2)cc1C#N,test_scaffolds
CC(Cc1c(Cl)cccc1Cl)NC(=O)C1CCOC1,test_scaffolds
CC(Cc1c(Cl)cccc1Cl)NC(=O)C1CCCO1,test_scaffolds
CC(Cc1c(Cl)cccc1Cl)NC(=O)Cn1ccccc1=O,test_scaffolds
CC(Cc1c(Cl)cccc1Cl)NC(=O)c1cnccn1,test_scaffolds
COc1ncccc1N(C)C(=O)c1cnn(CC(C)C)c1C(F)F,test_scaffolds
O=C(c1cnc2sc(Cc3ccccc3)cn2c1=O)N1CC(O)C1,test_scaffolds
Cc1cnc(CNC(=O)Cc2cccc(OCC#N)c2)s1,test_scaffolds
Cc1cnc(CNC(=O)c2cccnc2OCC(F)F)s1,test_scaffolds
CCC(C)n1ncc(C(=O)NCC2(O)CCCCC2)c1C1CC1,test_scaffolds
O=C(NCC1(O)CCCC1)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(C)(O)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C1CCC(COC(=O)CCCn2ccc3cc(Cl)ccc32)N1,test_scaffolds
O=c1ccnc(C=Cc2cnn(Cc3ccccc3)c2)[nH]1,test_scaffolds
N#CC1(NS(=O)(=O)c2cnn(Cc3ccccc3)c2)CC1,test_scaffolds
NC(=O)C1CCCCCC1NC(=O)c1cn(Cc2ccccc2)nn1,test_scaffolds
O=c1c2c(ccn1Cc1noc(C3CC3)n1)ccn2Cc1ccccc1,test_scaffolds
O=C(Cc1ccc(O)cc1Cl)N=c1[nH]ncn1Cc1ccccc1,test_scaffolds
O=C(NCCc1nc[nH]n1)c1cccc(OCC(F)F)n1,test_scaffolds
Cn1cc(COC(=O)CCCn2ccc3cc(Cl)ccc32)cn1,test_scaffolds
CCOc1ccc(F)c(C(=O)OCc2nc(C)c(C)o2)c1F,test_scaffolds
N#CCOc1cccc(CC(=O)Nc2cc(C3CCOCC3)[nH]n2)c1,test_scaffolds
CCOc1ccc(F)c(C(=O)OCc2cnn(C)c2)c1F,test_scaffolds
CCc1cnc(CNC(=O)Cc2cccc(OCC#N)c2)s1,test_scaffolds
CCc1cnc(CNC(=O)c2cccnc2OCC(F)F)s1,test_scaffolds
CN(C(=O)CCNC(=O)C(C)(C)C)c1cccc2ncccc12,test_scaffolds
O=C(NCc1ccc[nH]1)c1cc(N2CCCC2=O)ccc1Cl,test_scaffolds
CN(C(=O)c1ccc2c(c1)nnn2C)c1cccc2ncccc12,test_scaffolds
CN(C(=O)CCSc1ccccn1)c1cccc2ncccc12,test_scaffolds
Cc1nn(C)c(C)c1OCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
C#CCOCCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
COCC(=O)N(C)CC(=O)N(C)c1cccc2ncccc12,test_scaffolds
CN(C(=O)CCNC(=O)OC(C)(C)C)c1cccc2ncccc12,test_scaffolds
COCCCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
COC(=O)NCCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
CN(C(=O)CC(C)(C)C)c1cccc2ncccc12,test_scaffolds
CCCCOCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
CC(=O)N1CCC(CCC(=O)N(C)c2cccc3ncccc23)CC1,test_scaffolds
Cc1ccc2cc(C(=O)N(C)c3cccc4ncccc34)ccc2n1,test_scaffolds
Cc1c(CCC(=O)N(C)c2cccc3ncccc23)cnn1C,test_scaffolds
CN(C(=O)CCOCC(F)(F)F)c1cccc2ncccc12,test_scaffolds
CCCOCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
COCCCCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
Cc1nn(C)cc1CCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
C=CCOCCCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
CCCCOC(C)C(=O)N(C)c1cccc2ncccc12,test_scaffolds
CCN(CC)C(=O)CCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
CN(C(=O)CCCOc1ccccc1)c1cccc2ncccc12,test_scaffolds
CN(C(=O)c1cccc(-n2cnnn2)c1)c1cccc2ncccc12,test_scaffolds
CCn1nnc2cc(C(=O)N(C)c3cccc4ncccc34)ccc21,test_scaffolds
CC(C)COCCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
CN(C(=O)CCCOc1ccccc1F)c1cccc2ncccc12,test_scaffolds
Cc1nn(C)c(C)c1CC(C)C(=O)N(C)c1cccc2ncccc12,test_scaffolds
CN(C(=O)c1cnc(C2CCCO2)s1)c1cccc2ncccc12,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
CN(C(=O)CC(F)(F)F)c1cccc2ncccc12,test_scaffolds
CCOCCOCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCC(NC(N)=O)CC2)c1C1CC1,test_scaffolds
Cc1ccc(N2CC(C(=O)NCCn3cccc3)CCC2=O)cc1C,test_scaffolds
Cc1noc(CCC(=O)N(C)c2cccc3ncccc23)n1,test_scaffolds
NS(=O)(=O)CCN1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
Cc1cnn(CCC(=O)N(C)c2cccc3ncccc23)c1,test_scaffolds
COC(=O)NCCCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
Cc1sc(=O)n(CCC(=O)N(C)c2cccc3ncccc23)c1C,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCCC(C)(CC)C2)c1C1CC1,test_scaffolds
CCS(=O)(=O)N(C)CC(=O)N(C)c1cccc2ncccc12,test_scaffolds
CCOC(=O)NCCCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
COC(=O)CCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
CCOC(C)C(=O)N(C)c1cccc2ncccc12,test_scaffolds
C=CCCOC(C)C(=O)N(C)c1cccc2ncccc12,test_scaffolds
CCOCCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
COC(=O)N(C)CCCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
CN(CC(=O)N(C)c1cccc2ncccc12)C(=O)OC(C)(C)C,test_scaffolds
COCCC(C)C(=O)N(C)c1cccc2ncccc12,test_scaffolds
CC(C)CCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
COCCOCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
CC(C)OCCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
CN(C(=O)CCC(C)(C)C)c1cccc2ncccc12,test_scaffolds
CCCCCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
Cc1csc(=O)n1CCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
CN(C(=O)CCCOc1ccc(F)cc1)c1cccc2ncccc12,test_scaffolds
CN(C(=O)C1CCCN(C(=O)C2CC2)C1)c1cccc2ncccc12,test_scaffolds
CCOCCCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
CN(C(=O)CCc1cnn(C)c1)c1cccc2ncccc12,test_scaffolds
CN(C(=O)C1CCOC1)c1cccc2ncccc12,test_scaffolds
CC(=O)NCCCCCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
Cc1c(C(=O)N(C)c2cccc3ncccc23)cnn1-c1ccccn1,test_scaffolds
CC(OCC(F)(F)F)C(=O)N(C)c1cccc2ncccc12,test_scaffolds
CN(C(=O)CCCOc1cccc(F)c1)c1cccc2ncccc12,test_scaffolds
CCC(C)OCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
CN(C(=O)COCC(F)(F)F)c1cccc2ncccc12,test_scaffolds
CN(C(=O)CCOCc1ccccc1)c1cccc2ncccc12,test_scaffolds
CC(C)CC(C)OCCC(=O)N(C)c1cccc2ncccc12,test_scaffolds
CN(C(=O)CN(C)S(C)(=O)=O)c1cccc2ncccc12,test_scaffolds
CC(C)c1noc(CCC(=O)N(C)c2cccc3ncccc23)n1,test_scaffolds
CCOCCOC(C)C(=O)N(C)c1cccc2ncccc12,test_scaffolds
CCCC(C)CC(=O)N(C)c1cccc2ncccc12,test_scaffolds
COCC(C)C(=O)N(C)c1cccc2ncccc12,test_scaffolds
CN(C(=O)CSc1ccc(C#N)cc1)c1cccc2ncccc12,test_scaffolds
CN(C(=O)CCC(F)(F)F)c1cccc2ncccc12,test_scaffolds
Cc1ccc(CCC(=O)N(C)c2cccc3ncccc23)o1,test_scaffolds
CN(C(=O)C1CCCC1)c1cccc2ncccc12,test_scaffolds
CN(C(=O)CCc1nc(C(C)(C)C)no1)c1cccc2ncccc12,test_scaffolds
O=C1CCC(COC(=O)c2cccnc2OCC(F)F)N1,test_scaffolds
Cc1nnc(COC(=O)c2cccnc2OCC(F)F)n1C,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2nc3ccc(F)cc3[nH]2)c1,test_scaffolds
Cc1nc(CNC(=O)Cc2cccc(OCC#N)c2)sc1C,test_scaffolds
Cc1nc(CNC(=O)c2cccnc2OCC(F)F)sc1C,test_scaffolds
O=C(OCc1cccc(F)c1)c1cccnc1OCC(F)F,test_scaffolds
CCCC1CC1NC(=O)c1scnc1C1CC1,test_scaffolds
N#Cc1ccc(COC(=O)c2cccnc2OCC(F)F)cc1,test_scaffolds
O=c1cc(CN(Cc2ccsc2)c2ccccc2)occ1O,test_scaffolds
O=C(OCC1CC(=O)N(c2ccccc2)C1)c1c(F)cccc1F,test_scaffolds
O=C(CCOc1ccccc1)NCC(O)c1ccsc1,test_scaffolds
O=C(COc1ccc(Oc2ccccc2)cc1)N1CCC(CCO)C1,test_scaffolds
Cc1nc(COC(=O)c2cc(N3CCCC3=O)ccc2Cl)oc1C,test_scaffolds
Cc1nnc(COC(=O)c2cc(N3CCCC3=O)ccc2Cl)n1C,test_scaffolds
CC(C)OCCN1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
CC(C)(C)N1CC(NC(=O)c2ccc(-n3ccnn3)cc2)CC1=O,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCCC(CC(N)=O)C2)c1C1CC1,test_scaffolds
CCN(CC(C)(C)O)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(NCc1n[nH]c(=O)[nH]1)c1cc(N2CCCC2=O)ccc1Cl,test_scaffolds
CCOc1ccc(F)c(C(=O)NCc2n[nH]c(=O)[nH]2)c1F,test_scaffolds
Cc1cc(C)n(CCOC(=O)c2cnc(C3CCCO3)s2)n1,test_scaffolds
COc1ccnc(COC(=O)c2cnc(C3CCCO3)s2)c1,test_scaffolds
CC1(COC(=O)c2cnc(C3CCCO3)s2)COC1,test_scaffolds
O=C(CNC(=O)c1scnc1C1CC1)OC1CCCCC1,test_scaffolds
CNC(=O)C(C)CN(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(OCCc1ccccc1)c1cnc(C2CCCO2)s1,test_scaffolds
O=C(OCCc1ccc(F)c(F)c1)c1cnc(C2CCCO2)s1,test_scaffolds
O=C(OCCn1cccn1)c1cnc(C2CCCO2)s1,test_scaffolds
O=C(NC1CC(=O)N(C2CC2)C1)c1cccc(-c2ccoc2)c1,test_scaffolds
COc1cc(C)nc(COC(=O)c2cnc(C3CCCO3)s2)c1,test_scaffolds
CC(OC(=O)c1scnc1C1CC1)c1cccnc1,test_scaffolds
O=C(OCc1nccn1Cc1ccccc1)c1scnc1C1CC1,test_scaffolds
O=C(NCc1nc[nH]n1)C1(Sc2ccccc2)CCCC1,test_scaffolds
CCNC(=O)C1CN(C(=O)CCCn2ccc3cc(Cl)ccc32)C1,test_scaffolds
COc1ccccc1C(NC(=O)c1ccc(C)nc1)c1ccccn1,test_scaffolds
COc1ccccc1C(NC(=O)c1ccc(C)nc1C)c1ccccn1,test_scaffolds
O=C(OCCn1ccccc1=O)c1scnc1C1CC1,test_scaffolds
COc1ccccc1C(NC(=O)c1ccn(C)c(=O)c1)c1ccccn1,test_scaffolds
Cn1c(COC(=O)c2scnc2C2CC2)nnc1C1CC1,test_scaffolds
COc1ccccc1C(NC(=O)c1ccnc(F)c1)c1ccccn1,test_scaffolds
COc1ccccc1C(NC(=O)c1cnccn1)c1ccccn1,test_scaffolds
O=C(OCC1CCCC1)c1scnc1C1CC1,test_scaffolds
O=C(OCC1CCOC1)c1scnc1C1CC1,test_scaffolds
COc1ccccc1C(NC(=O)CCC1CCC1)c1ccccn1,test_scaffolds
COc1ccccc1C(NC(=O)c1cnc(C)cn1)c1ccccn1,test_scaffolds
COc1ccccc1C(NC(=O)c1cccnc1OC)c1ccccn1,test_scaffolds
CCN(CCC#N)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
N#CCCN(CC1CC1)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COc1ccccc1C(NC(=O)c1cccnc1)c1ccccn1,test_scaffolds
COC(=O)CCCN1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
CCOC(=O)C(C)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COc1ccccc1C(NC(=O)C1CCCOC1)c1ccccn1,test_scaffolds
COc1ccccc1C(NC(=O)Cc1ccon1)c1ccccn1,test_scaffolds
COc1ccccc1C(NC(=O)c1ccncc1)c1ccccn1,test_scaffolds
CC(CC#N)N(C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC1(C)CCCN(C(=O)c2cnccn2)c2ccccc21,test_scaffolds
CC1(C)CCCN(C(=O)c2cccc(-n3cnnn3)c2)c2ccccc21,test_scaffolds
Cc1cnc(C(=O)N2CCCC(C)(C)c3ccccc32)cn1,test_scaffolds
COc1ncnc2c1CN(C(=O)c1ccc(-n3ccnn3)cc1)CC2,test_scaffolds
COc1ncnc2c1CN(C(=O)Cc1cccc(OCC#N)c1)CC2,test_scaffolds
Cc1csc(=O)n1CC(=O)N1CCCC(C)(C)c2ccccc21,test_scaffolds
CC(C)CCN(CCC#N)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1ccnc2nc(C(=O)N3CCCC(C)(C)c4ccccc43)nn12,test_scaffolds
CCC(NC(=O)c1cccc(-c2ccoc2)c1)C(=O)OC,test_scaffolds
Cc1sc(=O)n(CC(=O)N2CCCC(C)(C)c3ccccc32)c1C,test_scaffolds
Cc1cc(C)n2nc(C(=O)N3CCCC(C)(C)c4ccccc43)nc2n1,test_scaffolds
CC1(C)CCCN(C(=O)c2ccncc2)c2ccccc21,test_scaffolds
Cc1ncc(Cl)c(C(=O)Nc2ccn(-c3ncccc3Cl)n2)n1,test_scaffolds
O=C(c1ccc(-n2ccnn2)cc1)N1CCOC(c2ccco2)C1,test_scaffolds
O=C(c1cccc(-c2ccoc2)c1)N1CCOC(c2ccco2)C1,test_scaffolds
CCOc1ccc(F)c(C(=O)N2CCOC(c3ccco3)C2)c1F,test_scaffolds
O=C(Nc1ccn(-c2ncccc2Cl)n1)c1cc2c(s1)CCC2,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccn(-c2ncccc2Cl)n1,test_scaffolds
O=C(Nc1ccn(-c2ncccc2Cl)n1)c1ccc2ccccc2n1,test_scaffolds
Cn1nccc1C(=O)Nc1ccn(-c2ncccc2Cl)n1,test_scaffolds
CN(CC(=O)Nc1ccn(-c2ncccc2Cl)n1)c1ccccc1,test_scaffolds
O=C(Nc1ccn(-c2ncccc2Cl)n1)C1CC=CC1,test_scaffolds
Cc1cc(C(=O)Nc2ccn(-c3ncccc3Cl)n2)n(C)n1,test_scaffolds
CCn1nc(C)cc1C(=O)Nc1ccn(-c2ncccc2Cl)n1,test_scaffolds
CC(C)c1cc(C(=O)Nc2ccn(-c3ncccc3Cl)n2)n(C)n1,test_scaffolds
CC(C)n1nccc1C(=O)Nc1ccn(-c2ncccc2Cl)n1,test_scaffolds
O=C(c1cc(C2CC2)nc2onc(-c3ccccc3)c12)N1CC(O)C1,test_scaffolds
O=C(NCc1cc(-c2ccccc2)on1)c1ccncc1F,test_scaffolds
O=C(Nc1cc(-c2ccccc2)ns1)c1cnc2n1CCCC2,test_scaffolds
O=C(Nc1nc[nH]n1)c1cc(-c2ccccc2)ccc1Cl,test_scaffolds
O=C(Cc1ccn[nH]1)NCCc1cccc(-c2ccccc2)c1,test_scaffolds
NC(=O)C1(NC(=O)Cn2cc(-c3ccccc3)nn2)CCCC1,test_scaffolds
N#CC(C(=O)NCc1cccnc1)c1nc(-c2ccccc2)cs1,test_scaffolds
O=C(c1nc(-c2ccccc2)n2c1CCCCC2)N1CC(O)C1,test_scaffolds
O=C(NCCc1csc(-c2ccccc2)n1)NCc1ccncc1,test_scaffolds
N#CCCN(CCC(F)(F)F)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCC(CCO)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1noc(COCC(=O)Nc2ccn(-c3ncccc3Cl)n2)n1,test_scaffolds
O=C(Nc1ccn(-c2ncccc2Cl)n1)C1(c2ccccc2)CC1,test_scaffolds
O=C(NC1CCN(c2ncccc2Cl)C1)c1scnc1C1CC1,test_scaffolds
CC(OC(=O)c1ccc(-n2ccnn2)cc1)c1cccnc1,test_scaffolds
O=C(OCc1cc2ccccc2[nH]c1=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(OCC1CCCO1)c1ccc(-n2ccnn2)cc1,test_scaffolds
N#CCOc1cccc(CC(=O)N2CCOC(c3ccsc3)C2)c1,test_scaffolds
O=C(c1cccc(-c2ccoc2)c1)N1CCOC(c2ccsc2)C1,test_scaffolds
O=C1CN(C(=O)c2ccc(-n3ccnn3)cc2)C2CCCCC2N1,test_scaffolds
O=C1CN(C(=O)c2cccc(-c3ccoc3)c2)C2CCCCC2N1,test_scaffolds
CN(CCC(=O)OC(C)(C)C)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(OCC(=O)C1CC1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(OCC1COc2ccccc2O1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(OCc1coc(-c2ccccc2)n1)c1ccc(-n2ccnn2)cc1,test_scaffolds
CC(C)(CO)CCCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(SC(F)F)cc1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2cccc(OCC#N)c2)cc1O,test_scaffolds
O=C(NCC1(CO)CC1)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1Br,test_scaffolds
CC1(CO)CCCC1NC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
NC(=O)COCCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1cc(C)c(NC(=O)Nc2c(C)n[nH]c2C)c(C)c1,test_scaffolds
CCc1cccc(C)c1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
COc1ccc(Cl)cc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1c(C(C)C)cccc1C(C)C,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(Cl)c1C,test_scaffolds
CCOC(=O)CC(C)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2c(C)n[nH]c2C)c(Cl)c1,test_scaffolds
COC(=O)C(C)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(CNc1cccc(F)c1)NCCc1nnc(-c2ccccc2)o1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1N1CCOCC1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1,test_scaffolds
c1ccc(-c2nnc3n2CCN(CC2CC2)C3)cc1,test_scaffolds
c1ccc(-c2nnc3ccc(NCCc4nnc5n4CCC5)nn23)cc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1C(C)C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(F)c(F)c1F,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(F)ccc1F,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(Br)cc1F,test_scaffolds
Cc1cc(NC(=O)Nc2c(C)n[nH]c2C)ccc1Br,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(F)cc1Cl,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1c(F)cccc1F,test_scaffolds
COc1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1OC,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(Cl)cc1F,test_scaffolds
Cc1ccc(F)cc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1cccc(C(C)C)c1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
CSc1ccccc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
CC1CCCN(C(=O)Nc2ccccc2N2CCCCC2)C1CO,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1N1CCCCC1,test_scaffolds
Cc1cccc2nc(CNC(=O)Cc3cccc(OCC#N)c3)n(C)c12,test_scaffolds
Cc1ccc(NC(=O)Nc2c(C)n[nH]c2C)c(F)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2c(C)n[nH]c2C)c(Br)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,test_scaffolds
CCc1cccc(CC)c1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1ccc(F)c(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1cccc(C)c1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1OC(F)F,test_scaffolds
O=C(CNC(=O)c1cccc(-c2ccoc2)c1)Nc1ccccn1,test_scaffolds
CCC(C)n1ncc(C(=O)NCC(=O)Nc2ccccn2)c1C1CC1,test_scaffolds
O=C(c1cccc(-c2ccoc2)c1)N(CC(O)c1ccccc1)C1CC1,test_scaffolds
CCc1ccc(Cl)c(CC)c1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(C#N)c(Cl)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(Cl)ccc1N1CCOCC1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(Cl)c1F,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1,test_scaffolds
COC(C)C(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
C#CCOCCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
COCC(=O)N(C)CC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
COCCCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
COC(=O)NCCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CC(=O)NC(C)C(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCN(CC)C(=O)c1cccc(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
COC(=O)NCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(Cl)ccc1F,test_scaffolds
CCOCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
COC(=O)CC(C)C(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCOc1ccc(OCC)c(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1SC(F)F,test_scaffolds
COCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
COC(=O)NCCCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(C(F)(F)F)ccc1N(C)C,test_scaffolds
COC(=O)CCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCOC(C)C(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CC(=O)N(C)CC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCOCCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
COCCOCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CC(=O)NCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
COCCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
Cc1cc(C(=O)NC2(c3ccc(F)cc3F)CCCC2)on1,test_scaffolds
CN(CC(=O)NC1(c2ccc(F)cc2F)CCCC1)S(C)(=O)=O,test_scaffolds
COCC(C)C(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
Cn1cc(NC(=O)NC2(c3ccc(F)cc3F)CCOCC2)cn1,test_scaffolds
N#Cc1ccsc1C(=O)NC1(c2ccc(F)cc2F)CCOCC1,test_scaffolds
COc1ccc(C(=O)NC2(c3ccc(F)cc3F)CCOCC2)cc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1,test_scaffolds
O=C1CC(C(=O)NC2(c3ccc(F)cc3F)CCOCC2)CN1,test_scaffolds
CNS(=O)(=O)c1cc(NC(=O)Nc2c(C)n[nH]c2C)ccc1C,test_scaffolds
N#Cc1ccc(C(=O)NC2(c3ccc(F)cc3F)CCOCC2)cc1,test_scaffolds
Cn1cccc1C(=O)NC1(c2ccc(F)cc2F)CCOCC1,test_scaffolds
O=C(NC1(c2ccc(F)cc2F)CCOCC1)C1CC2CCC1O2,test_scaffolds
O=C(NCc1csc(=O)[nH]1)c1cnc(C2CCCO2)s1,test_scaffolds
O=C(NC1(c2ccc(F)cc2F)CCOCC1)c1ccccc1,test_scaffolds
O=C(NCc1csc(=O)[nH]1)c1scnc1C1CC1,test_scaffolds
CN1CC(C(=O)NC2(c3ccc(F)cc3F)CCOCC2)CC1=O,test_scaffolds
N#Cc1cccc(C(=O)NC2(c3ccc(F)cc3F)CCOCC2)c1,test_scaffolds
COc1cccc(C(=O)NC2(c3ccc(F)cc3F)CCOCC2)c1,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)N3CCCC(C)C3CO)ccc21,test_scaffolds
O=C(c1ccc(-n2ccnn2)cc1)N1CCCC(Nc2ccccc2)C1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(CC#N)cc1,test_scaffolds
O=C(NC1(c2ccc(F)cc2F)CCOCC1)c1cccs1,test_scaffolds
Cn1nc(C(=O)NC2(c3ccc(F)cc3F)CCOCC2)ccc1=O,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1OC(F)(F)F,test_scaffolds
CC(C)c1csc(CNC(=O)Cc2cccc(OCC#N)c2)n1,test_scaffolds
CC(C)c1csc(CNC(=O)c2cccnc2OCC(F)F)n1,test_scaffolds
O=C(Nc1cc2c(cc1Cl)OCO2)N1CCOCC1C1CC1,test_scaffolds
O=C(NC1(c2ccc(F)cc2F)CCOCC1)C1CCCC1,test_scaffolds
CC1CCCN(C(=O)Nc2cc3c(cc2Cl)OCCO3)C1CO,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc2c(cc1Cl)OCCCO2,test_scaffolds
CC1CCCN(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)C1CO,test_scaffolds
O=C(NC1CC1)c1ccc(NC(=O)N2CCOCC2C2CC2)cc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1S(C)(=O)=O,test_scaffolds
O=C(Nc1ccc(NC(=O)N2CCOCC2C2CC2)cc1)C1CC1,test_scaffolds
CCS(=O)(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1OCC(F)(F)F,test_scaffolds
O=C(NCc1nc(C2CC2)cs1)c1cnc(C2CCCO2)s1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1SCC(F)(F)F,test_scaffolds
N#CCOc1cccc(CC(=O)NCc2nc(C3CC3)cs2)c1,test_scaffolds
CC(C)Cc1noc(Cn2c(=O)oc3cccnc32)n1,test_scaffolds
CC(=O)c1cn(Cc2nc(CC(C)C)no2)c(=O)n(C)c1=O,test_scaffolds
Cc1ccccc1NC(=O)COC(=O)C1CNC(=O)C1,test_scaffolds
O=C(Nc1ccc(-n2cccn2)cc1)N1CCOCC1C1CC1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(F)ccc1OCC(F)(F)F,test_scaffolds
CC(C)Cn1cc[nH]c1=NC(=O)C1Cc2ccccc2C(=O)O1,test_scaffolds
Cc1nc2ccc(NC(=O)NC(C(N)=O)C(C)(C)C)cc2o1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
CCOC(=O)CC(C)CNC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
Cc1nc2ccc(NC(=O)Nc3c(C)n[nH]c3C)cc2o1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
CCCc1ccccc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
CC1CCCN(C(=O)Nc2ccc3c(c2)CCC(=O)N3)C1CO,test_scaffolds
O=C1CCc2cc(NC(=O)N3CCOCC3C3CC3)ccc2N1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1N(C)C,test_scaffolds
CNC(=O)c1cccc(NC(=O)Nc2c(C)n[nH]c2C)c1C,test_scaffolds
CCCCOc1ccc(OC)cc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1cc(CC(C)NC(=O)c2scnc2C2CC2)n[nH]1,test_scaffolds
CC1CCCN(C(=O)Nc2cccc(Cn3cccn3)c2)C1CO,test_scaffolds
N#Cc1nccnc1NCCNc1nnnn1-c1ccccc1,test_scaffolds
O=C1CN(c2ncnc3c2cnn3-c2ccccc2)C2CCCCC2N1,test_scaffolds
O=C(Cn1ccnn1)N=c1[nH]c2ccccc2n1-c1ccccc1,test_scaffolds
O=C(c1csc(-c2cnn(-c3ccccc3)c2)n1)N1CC(O)C1,test_scaffolds
O=c1ccc(C(F)(F)F)nn1Cc1ccn(-c2ccccc2)n1,test_scaffolds
c1ccc(-n2ncc(Cn3ccnc3-c3ccccn3)n2)cc1,test_scaffolds
O=C(C1CC1)N1Cc2ccccc2-c2ccccc2C1,test_scaffolds
O=C1CC(C(=O)NCCc2nnc3n2CCC3)c2ccccc2N1,test_scaffolds
c1ccc2c(c1)OC1(CCC1)CC2Nc1ccc2nnnn2n1,test_scaffolds
N#CCc1ccc(C(=O)NC2CCOc3ccccc32)cc1,test_scaffolds
O=C1CCCN1CCC1CN(C(=O)COCC2CC2)c2ccccc21,test_scaffolds
O=C(CCc1ccccn1)NC1c2ccccc2Oc2ccccc21,test_scaffolds
O=C(Cn1cc(C2CC2)nn1)NC1c2ccccc2Oc2ccccc21,test_scaffolds
O=C(NCC1COc2ccccc2C1)c1cc2c([nH]c1=O)CCC2,test_scaffolds
O=C(C1CC12CCCc1ccccc12)N1CCc2[nH]ncc2C1,test_scaffolds
O=C(NCCCNC(=O)C1CCC1)NC1CCCc2ccccc21,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(C(C)(C)C#N)cc1,test_scaffolds
CCN(Cc1ccccc1NC(=O)Nc1c(C)n[nH]c1C)C(C)=O,test_scaffolds
O=C(c1ccc(-n2cnnc2)cc1)N1CCc2ccccc21,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
O=C(c1cccnc1OCC(F)F)N1CCC2OCCCC2C1,test_scaffolds
CCNC(=O)c1ccc(C)c(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1,test_scaffolds
CCCCOC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1,test_scaffolds
CCCOC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1,test_scaffolds
CCOC(=O)c1cccc(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
COC(=O)c1ccc(F)c(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
COC(=O)c1cc(NC(=O)Nc2c(C)n[nH]c2C)c(F)cc1F,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1ccc(NC(=O)C(C)C)cc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
CCC(=O)Nc1ccc(C)c(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
Cc1ccc(Oc2ccc(NC(=O)Nc3c(C)n[nH]c3C)cn2)cc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(F)cc1Br,test_scaffolds
Cc1cc(Br)cc(C)c1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(Cl)c(F)c1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(N(C)C(C)C)c(F)c1,test_scaffolds
CCC(C)C(O)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(OCC(=O)N(C)C)c1,test_scaffolds
CCOc1cc(NC(=O)Nc2c(C)n[nH]c2C)ccc1OC,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(C(=O)NC(C)(C)C)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(OC(F)F)c(F)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(C(=O)NCC(C)C)cc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(OCCn2cccn2)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1N1CC(C)OC(C)C1,test_scaffolds
CCC(C)(C)NC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1OCCC(N)=O,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(C(=O)N2CCCCC2)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(C(=O)NC(C)C)cc1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)c(C)c1,test_scaffolds
C=CCNC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1,test_scaffolds
Cc1ccc(-c2n[nH]c(NC(=O)c3ccc(-n4ccnn4)cc3)c2C)o1,test_scaffolds
CC(C)(CO)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1Cl,test_scaffolds
CCOC(=O)Nc1cccc(NC(=O)Nc2c(C)n[nH]c2C)c1C,test_scaffolds
CCOCc1ccccc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1Cl,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1,test_scaffolds
O=C(NCCO)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCC(CCO)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(CO)CNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1CC(=O)N(C)C,test_scaffolds
O=C(c1ccccn1)N1CCOc2ccccc2C1,test_scaffolds
O=C1c2ccccc2CS(=O)(=O)N1Cc1nc2ccc(F)cc2o1,test_scaffolds
O=C(Nc1cccnn1)NC1c2ccccc2CC1O,test_scaffolds
Cc1ccc(NC(=O)Nc2c(C)n[nH]c2C)c(OCC(F)(F)F)c1,test_scaffolds
O=C1Nc2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1F,test_scaffolds
CCOc1ccc(C(F)(F)F)cc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
CCCC(=O)Nc1cccc(NC(=O)Nc2c(C)n[nH]c2C)c1C,test_scaffolds
CC1(C)Oc2ccc(NC(=O)N3CCOCC3C3CC3)cc2O1,test_scaffolds
COc1ccc(Cl)c(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
CSc1ccc(Cl)cc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
CCOc1ccc(NC(=O)Nc2c(C)n[nH]c2C)c(C(F)(F)F)c1,test_scaffolds
O=C(CCCn1ccc2cc(Cl)ccc21)NCC1(CO)COC1,test_scaffolds
COc1ccc(NC(=O)NC(C(N)=O)C(C)(C)C)c2cccnc12,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(F)c1F,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(F)c(C(F)(F)F)c1,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1,test_scaffolds
COc1ccc(NC(=O)Nc2c(C)n[nH]c2C)c(Cl)c1,test_scaffolds
O=C(c1nc2ccccc2[nH]1)N1CCN(C2CC2)C(=O)C1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)Nc1ccc2c(c1)C(=O)NCC2,test_scaffolds
CCC(C)n1ncc(C(=O)NCC(O)c2ccncc2)c1C1CC1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1ccc(C#N)cc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
CNC(=O)c1cc(NC(=O)Nc2c(C)n[nH]c2C)ccc1F,test_scaffolds
Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(OC(C)C)cc1F,test_scaffolds
CCOC(=O)c1sc(NC(=O)N2CCOCC2C2CC2)cc1C,test_scaffolds
O=C(Nc1cccnc1-n1cncn1)N1CCOCC1C1CC1,test_scaffolds
CC1CCCN(C(=O)Nc2ccn(C)n2)C1CO,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(Cl)c1SC(F)F,test_scaffolds
COCCN1C(C)CN(C(=O)c2scnc2C2CC2)CC1C,test_scaffolds
COCCn1ccc(NC(=O)N2CCCC(C)C2CO)n1,test_scaffolds
CCOCc1cccc(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCC2(O)CCc3ccccc32)c1F,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCC(OC(C)=O)CC2)c1C1CC1,test_scaffolds
CCC(CC)(CO)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(Br)c1C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(F)ccc1N1CCCCC1,test_scaffolds
CC(C)C(O)C(C)(C)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(Nc1ccc(-n2cccn2)c(Cl)c1)N1CCOCC1C1CC1,test_scaffolds
Cc1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1C(N)=O,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(S(=O)(=O)C(F)F)c1,test_scaffolds
COc1ccc2cc(NC(=O)NC(C(N)=O)C(C)(C)C)ccc2n1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(C(F)(F)F)ccc1F,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(F)cc1C(F)(F)F,test_scaffolds
Cc1ccc(C2CN(C(=O)c3ccc(-n4ccnn4)cc3)CCO2)o1,test_scaffolds
Cc1ccc(C2CN(C(=O)c3cccc(-c4ccoc4)c3)CCO2)o1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(C(N)=O)c(F)c1,test_scaffolds
Cc1cccc(OC(F)F)c1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(F)c(C#N)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1SCCC(N)=O,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Nc2c(C)n[nH]c2C)c(Cl)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)Nc1cnc(C2CC2)nc1,test_scaffolds
Cc1cc(NC(=O)Nc2c(C)n[nH]c2C)ccc1F,test_scaffolds
COC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1C,test_scaffolds
Cc1cc(NC(=O)Nc2c(C)n[nH]c2C)ccc1C(N)=O,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(F)c(F)cc1F,test_scaffolds
CCSc1ccc(Cl)cc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1ccc2cccc(NC(=O)NC(C(N)=O)C(C)(C)C)c2n1,test_scaffolds
Cc1ccc2cccc(NC(=O)N3CCOCC3C3CC3)c2n1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)Nc1cccc2ccc(C)nc12,test_scaffolds
CCOC(=O)CC(C)CNC(=O)Nc1cccc2ccc(C)nc12,test_scaffolds
CNC(=O)COc1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1,test_scaffolds
Cc1noc2ncc(C(=O)Nc3ccc4c(c3)nc(C3CC3)n4C)cc12,test_scaffolds
Cn1c(C2CC2)nc2cc(NC(=O)c3ccc4cc[nH]c4c3)ccc21,test_scaffolds
Cn1c(C2CC2)nc2cc(NC(=O)CCC3CCCOC3)ccc21,test_scaffolds
COc1cc(F)c(NC(=O)Nc2c(C)n[nH]c2C)cc1OC,test_scaffolds
Cc1nn(C)c(C)c1C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C,test_scaffolds
CCn1cc(C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)cn1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1SCC(C)C#N,test_scaffolds
Cn1c(C2CC2)nc2cc(NC(=O)Cn3ccnn3)ccc21,test_scaffolds
Cc1cc(NC(=O)Nc2c(C)n[nH]c2C)ccc1C(=O)NC(C)C,test_scaffolds
Cc1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1C(=O)NC(C)C,test_scaffolds
CC(C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C)c1ccsc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(N(C)C(C)C)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(OCCC(N)=O)cc1,test_scaffolds
Cn1c(C2CC2)nc2cc(NC(=O)c3cccc4ncccc34)ccc21,test_scaffolds
Cc1c(C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)cnn1C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(C(F)(F)F)cc1Cl,test_scaffolds
CN(CC(O)COCc1ccccc1)C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
CC(C)N(C)c1cccc(NC(=O)N(C)C2CCC(CO)CC2)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1C(=O)NC(C)(C)C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(Br)ccc1F,test_scaffolds
CC(C)N(C(=O)c1cnns1)c1cccc(C(F)(F)F)c1,test_scaffolds
CNS(=O)(=O)c1ccc(C)c(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(S(C)=O)c1,test_scaffolds
Cn1c(C2CC2)nc2cc(NC(=O)C3CC=CC3)ccc21,test_scaffolds
CC(C)c1cc(C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)nn1C,test_scaffolds
COc1c(C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)c(C)nn1C,test_scaffolds
CC(C)(C)C(NC(=O)Nc1ccccc1-c1ccncc1)C(N)=O,test_scaffolds
Cn1c(C2CC2)nc2cc(NC(=O)CCN3CCCC3=O)ccc21,test_scaffolds
CCn1nc(C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)ccc1=O,test_scaffolds
Cn1c(C2CC2)nc2cc(NC(=O)C3(c4ccccc4F)CC3)ccc21,test_scaffolds
Cn1c(C2CC2)nc2cc(NC(=O)C3(c4ccc(F)cc4)CC3)ccc21,test_scaffolds
Cc1ccc(NC(=O)C(C)(C)C)cc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
CC1CCCN(C(=O)Nc2cccc(Oc3ccncc3)c2)C1CO,test_scaffolds
Cn1nc(C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)ccc1=O,test_scaffolds
Cn1c(C2CC2)nc2cc(NC(=O)C3(c4cccc(F)c4)CC3)ccc21,test_scaffolds
CN(CC(O)COCc1ccccc1)C(=O)c1ccnnc1,test_scaffolds
Cn1c(C2CC2)nc2cc(NC(=O)CCOCc3ccccc3)ccc21,test_scaffolds
Cn1c(C2CC2)nc2cc(NC(=O)C3COc4ccccc43)ccc21,test_scaffolds
Cc1nn(C)cc1C(=O)Nc1ccc2c(c1)nc(C1CC1)n2C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(F)cc1OCC(F)(F)F,test_scaffolds
Cc1noc(COCC(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)n1,test_scaffolds
Cn1c(C2CC2)nc2cc(NC(=O)C3(c4ccccc4)CC3)ccc21,test_scaffolds
Cn1c(C2CC2)nc2cc(NC(=O)c3cc[nH]n3)ccc21,test_scaffolds
Cn1c(C(C)(C)C)nc2cc(NC(=O)C3CCCO3)ccc21,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1OC(C)(C)C,test_scaffolds
CC(C(=O)Nc1ccc2c(c1)nc(C(C)(C)C)n2C)c1cccnc1,test_scaffolds
CC1CCC(C(=O)Nc2ccc3c(c2)nc(C(C)(C)C)n3C)O1,test_scaffolds
CC1CCOC1C(=O)Nc1ccc2c(c1)nc(C(C)(C)C)n2C,test_scaffolds
Cn1c(C(C)(C)C)nc2cc(NC(=O)Cc3cccnc3)ccc21,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc3c(c2)nc(C(C)(C)C)n3C)cn1,test_scaffolds
CCS(=O)(=O)c1cccc(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1Cl,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(Cl)ccc1N(C)C,test_scaffolds
COCCCn1ccc(NC(=O)N2CCCC(C)C2CO)n1,test_scaffolds
Cc1cnn(-c2ccc(NC(=O)N3CCOCC3C3CC3)cc2F)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(F)ccc1SCC(F)F,test_scaffolds
Cn1c(C(C)(C)C)nc2cc(NC(=O)C3(C)CCCO3)ccc21,test_scaffolds
Cc1nc(C)c(C(=O)Nc2ccc3c(c2)nc(C(C)(C)C)n3C)s1,test_scaffolds
Cn1c(C(C)(C)C)nc2cc(NC(=O)CCC3CCCO3)ccc21,test_scaffolds
Cn1cccc(NC(=O)NC2CCCCC2OC2CCCC2)c1=O,test_scaffolds
Cc1cc(NC(=O)Nc2c(C)n[nH]c2C)ccc1C(=O)N(C)C,test_scaffolds
CC(C)(C)C(NC(=O)Nc1ccccc1OCC1CC1)C(N)=O,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(Cl)c1S(C)(=O)=O,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(S(C)=O)cc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(S(C)=O)c(F)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1CC(F)(F)F,test_scaffolds
Cc1cccc(NC(=O)Nc2c(C)n[nH]c2C)c1C#N,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(F)cc1OC(F)F,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1c(F)cc(Br)cc1F,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(-c2ccco2)ccc1F,test_scaffolds
CC1CCCN(C(=O)Nc2cccc(Oc3ccccn3)c2)C1CO,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(C(N)=O)cc1F,test_scaffolds
Cc1cccc(NC(=O)Nc2c(C)n[nH]c2C)c1Cl,test_scaffolds
CC(=O)N(C)c1cccc(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
Cc1ccc(C(F)(F)F)cc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
O=C(NCC(O)c1ccsc1)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
NC(=O)C1CCCN(C(=O)c2cc3ccccc3[nH]c2=O)C1,test_scaffolds
O=C(Cc1cc2ccccc2[nH]c1=O)N(CC1CC1)C1CCCCC1,test_scaffolds
O=C(NC1c2ccccc2CC1O)c1cc2ccccc2o1,test_scaffolds
O=C(Nc1cccn(CC(F)(F)F)c1=O)c1cc2ccccc2o1,test_scaffolds
O=c1ccnc(C=Cc2cc3ccccc3s2)[nH]1,test_scaffolds
O=C(NCC(O)c1cc2ccccc2s1)c1ccon1,test_scaffolds
N#CC(C(=O)NCc1cccnc1)c1ccc2ccccc2n1,test_scaffolds
N#CC(C(=O)c1ncoc1-c1cccs1)c1ccc2ccccc2n1,test_scaffolds
O=C(NCCc1ccc2ccccc2n1)c1cccc2c1OCCO2,test_scaffolds
c1ccc2nc(CN3CCCC(c4noc(C5CC5)n4)C3)ccc2c1,test_scaffolds
O=c1[nH]c(=O)n(Cc2cccc3ccccc23)cc1Cl,test_scaffolds
OCc1nc2ccccc2n1Cc1ncc(-c2cccs2)o1,test_scaffolds
CCOC(=O)c1ccsc1NC(=O)N1CCOCC1C1CC1,test_scaffolds
COC(=O)C(NC(=O)c1cc(C#N)cn1C)c1ccc(F)cc1F,test_scaffolds
O=C(Nc1ccc(OC2CCC2)c(F)c1)N1CCOCC1C1CC1,test_scaffolds
COc1cc(C(=O)N(C)C)ccc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
CC(C)(C)C(NC(=O)Nc1ccc2c(c1)C(=O)CCC2)C(N)=O,test_scaffolds
CCOC(=O)CCC(C)NC(=O)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
CCOC(=O)CC(C)CNC(=O)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
Cc1cc(=O)n(C)cc1NC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(F)cc1C#N,test_scaffolds
Cc1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1C(=O)N(C)C,test_scaffolds
CSc1nsc(NC(=O)N2CCOCC2C2CC2)n1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(F)c(C(=O)N(C)C)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(C(=O)N(C)C)ccc1F,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(Cl)c(Br)c1,test_scaffolds
COc1ccc(F)c(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
O=C1CCC(C(=O)N2CCC(c3nc4ccccc4o3)CC2)CN1,test_scaffolds
O=C(NCCCc1nc2ccccc2s1)NC1CC=CC1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1N(C)S(C)(=O)=O,test_scaffolds
CSc1cnn(-c2ccccc2)c1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(F)ccc1Br,test_scaffolds
COc1cc(F)c(NC(=O)Nc2c(C)n[nH]c2C)cc1F,test_scaffolds
CC1CCCN(C(=O)Nc2ccccc2OC2CCOC2)C1CO,test_scaffolds
O=C(Nc1ccccc1OC1CCOC1)N1CCOCC1C1CC1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(F)ccc1OC(F)F,test_scaffolds
COC(=O)c1csc(NC(=O)N2CCOCC2C2CC2)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(C(F)(F)F)c1C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccccc1SC(C)C,test_scaffolds
Cc1ccc(Cl)c(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1F,test_scaffolds
CC(CO)NC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(Cl)cc1Br,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(F)cc(Cl)c1,test_scaffolds
Cc1nc2cc(NC(=O)NC(C(N)=O)C(C)(C)C)ccc2o1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
CCOC(=O)CC(C)CNC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
CC(C)CCn1ccc(NC(=O)N2CCCC(C)C2CO)n1,test_scaffolds
CN(C)c1nc2cc(NC(=O)NC(C(N)=O)C(C)(C)C)ccc2o1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(Cl)ccc1Br,test_scaffolds
CC(CNC(=O)Nc1ccc(F)nc1)c1nc(-c2ccccc2)no1,test_scaffolds
CN(C)c1nc2ccc(NC(=O)NC(C(N)=O)C(C)(C)C)cc2o1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc2nc(N(C)C)oc2c1,test_scaffolds
Cc1ccc(NC(=O)NCC(C)c2nc(-c3ccccc3)no2)cn1,test_scaffolds
CCC(=O)c1cccc(NC(=O)Nc2c(C)n[nH]c2C)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(S(C)(=O)=O)c1C,test_scaffolds
CNC(=O)c1cccc(NC(=O)N2CCOCC2C2CC2)n1,test_scaffolds
CNC(=O)c1cccc(NC(=O)Nc2c(C)n[nH]c2C)n1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(OC(C)C)c(C#N)c1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(Br)c(Cl)c1,test_scaffolds
CC(C)c1cc(Br)ccc1NC(=O)c1cnns1,test_scaffolds
CC(C)c1cc(Br)ccc1NC(=O)C1CCNC(=O)C1,test_scaffolds
Cc1cc(N(C)C)cc(C)c1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
CCc1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1F,test_scaffolds
CCOC(=O)c1c(C)csc1NC(=O)N1CCOCC1C1CC1,test_scaffolds
CCOC(=O)c1cc(C)sc1NC(=O)N1CCOCC1C1CC1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(F)c(Br)cc1F,test_scaffolds
CCNc1nc(C(=O)N2CCCC2C(=O)OC(C)(C)C)cs1,test_scaffolds
Cc1cc(Cl)cc(C)c1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1cc(NC(=O)NCc2ccnc(OC3CCC3)c2)c[nH]c1=O,test_scaffolds
Cc1ccncc1NC(=O)NCC(C)c1nc(-c2ccccc2)no1,test_scaffolds
Cc1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1S(C)(=O)=O,test_scaffolds
CC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1C,test_scaffolds
Cn1ccc(CNC(=O)Nc2ccn(-c3ncccc3Cl)n2)c1,test_scaffolds
CCCC1CC1NC(=O)Nc1ccn(-c2ncccc2Cl)n1,test_scaffolds
CCn1cnnc1CNC(=O)Nc1ccn(-c2ncccc2Cl)n1,test_scaffolds
O=C(Nc1ccn(-c2ncccc2Cl)n1)NC1CC1,test_scaffolds
O=C(Nc1ccn(-c2ncccc2Cl)n1)N(C1CCCC1)C1CC1,test_scaffolds
CCNc1ncc(C(=O)Nc2n[nH]c3c(Cl)cccc23)s1,test_scaffolds
C=CCNc1ncc(C(=O)Nc2n[nH]c3c(Cl)cccc23)s1,test_scaffolds
Cn1cnnc1CNC(=O)Nc1ccn(-c2ncccc2Cl)n1,test_scaffolds
CC(OCC1CC1)C(=O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
Cc1cccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)c1O,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1ccccc1O,test_scaffolds
CN(C)c1cccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)c1,test_scaffolds
CCN(C(=O)Nc1ccn(-c2ncccc2Cl)n1)C1CC1,test_scaffolds
Cc1cccc(C(=O)NCC(=O)Nc2n[nH]c3c(Cl)cccc23)c1,test_scaffolds
O=C(Cc1cccc(O)c1)Nc1n[nH]c2c(Cl)cccc12,test_scaffolds
CC(=O)c1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,test_scaffolds
O=C(Cc1ccccc1O)Nc1n[nH]c2c(Cl)cccc12,test_scaffolds
O=C(NCCC1=CCOCC1)Nc1ccn(-c2ncccc2Cl)n1,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1ccn(-c2ncccc2Cl)n1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1ccc(F)c(F)c1F,test_scaffolds
N#CCOc1cccc(CC(=O)Nc2n[nH]c3c(Cl)cccc23)c1,test_scaffolds
O=C(CNC(=O)c1cccc(F)c1)Nc1n[nH]c2c(Cl)cccc12,test_scaffolds
Cc1ccccc1C(=O)NCC(=O)Nc1n[nH]c2c(Cl)cccc12,test_scaffolds
O=C(Cc1ccc(O)cc1)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
O=C(COCC1CC1)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
COC(C(=O)Nc1ccc(Oc2cccnc2)nc1)c1ccccc1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1c(F)cccc1F,test_scaffolds
COCc1ccccc1C(=O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
C#CCN1CCC(C(=O)Nc2ccc(Oc3cccnc3)nc2)CC1,test_scaffolds
CC1CC1NC(=O)Nc1ccn(-c2ncccc2Cl)n1,test_scaffolds
CN(C)c1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1c(F)cc(F)cc1F,test_scaffolds
O=C(Nc1ccn(-c2ncccc2Cl)n1)N(CCO)C1CC1,test_scaffolds
O=C(CCC1CCCO1)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)C1CCOc2ccccc21,test_scaffolds
O=C1NCC(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)N1,test_scaffolds
O=C(Nc1cnc2ccccc2n1)c1cn(Cc2cccc(F)c2)nn1,test_scaffolds
O=C(Nn1cnc2ccccc21)c1cnc2n1CCCC2,test_scaffolds
O=C(NCc1ccc2ccccc2c1)N1CCOC(C2CCCO2)C1,test_scaffolds
O=C(c1ccc(-n2cccc2)nc1)N1CCCCC1,test_scaffolds
O=c1n(Cc2coc(-c3ccc(F)cc3)n2)nc2ccccn12,test_scaffolds
O=C(NC1CCN(C(=O)c2ccccn2)C1)c1ccc(F)c(F)c1F,test_scaffolds
O=C(CCc1ccco1)NC(c1cccc(Cl)c1)c1ccccn1,test_scaffolds
O=C(Cc1ccon1)NC(c1cccc(Cl)c1)c1ccccn1,test_scaffolds
O=C(NC(c1cccc(Cl)c1)c1ccccn1)c1cccnc1,test_scaffolds
O=C(NCc1n[nH]c(=O)[nH]1)Nc1ccn(-c2ncccc2Cl)n1,test_scaffolds
Cn1cc(CCNC(=O)Nc2ccn(-c3ncccc3Cl)n2)cn1,test_scaffolds
O=C(Nc1ccn(-c2ncccc2Cl)n1)N1CCCCCC1,test_scaffolds
Cc1ccnc2nc(C(=O)N3CCCCC3CCc3ccccc3)nn12,test_scaffolds
NC(=O)Cn1cc(C(=O)N2CCCCC2CCc2ccccc2)nn1,test_scaffolds
CN(CC(O)C1CC1)C(=O)C1CCCN1C(=O)c1ccccc1O,test_scaffolds
O=C(COCC1CCCO1)N1CCCCC1CCc1ccccc1,test_scaffolds
CN(CC(O)C1CC1)C(=O)CCCn1ccc2cc(Cl)ccc21,test_scaffolds
CCOC(=O)CC1(CNC(=O)c2n[nH]c(=O)[nH]2)CCCCC1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)c1ccc2nc(C)ccc2c1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)c1cc2c(s1)CCC2,test_scaffolds
CCOC(=O)CCC(C)NC(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
CCOC(=O)CCC(C)NC(=O)c1ccc2ncccc2c1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)c1cnc2ccccn2c1=O,test_scaffolds
CCNc1ncc(C(=O)Nc2ccc3[nH]c(C(F)F)nc3c2)s1,test_scaffolds
C=CCNc1ncc(C(=O)Nc2ccc3[nH]c(C(F)F)nc3c2)s1,test_scaffolds
O=C(Cc1cccc(O)c1)Nc1ccc2[nH]c(C(F)F)nc2c1,test_scaffolds
O=C(Cc1ccccc1O)Nc1ccc2[nH]c(C(F)F)nc2c1,test_scaffolds
O=C(Nc1ccc2[nH]c(C(F)F)nc2c1)c1cc2c(cc1O)OCO2,test_scaffolds
CC(C)c1cc(Br)ccc1NC(=O)Nc1cnn(C)c1,test_scaffolds
Cc1n[nH]cc1NC(=O)Nc1ccc(Br)cc1C(C)C,test_scaffolds
CC(C)c1cc(Br)ccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
Cc1c(CNC(=O)Cc2cccc(O)c2)cnn1C,test_scaffolds
Cc1c(CNC(=O)Cc2ccccc2O)cnn1C,test_scaffolds
Cc1c(CNC(=O)c2ccccc2NCc2cccnc2)cnn1C,test_scaffolds
Cc1c(CNC(=O)c2cccc(Nc3cnn(C)c3)c2)cnn1C,test_scaffolds
Cc1c(CNC(=O)Cc2ccc(O)cc2Cl)cnn1C,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)NC1CCC(O)CC1,test_scaffolds
CC1CCCC(NC(=O)Nc2ccc(Oc3cccnc3)nc2)C1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)N1CCCC(CO)C1,test_scaffolds
CC1CCC(NC(=O)Nc2ccc(Oc3cccnc3)nc2)CC1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)N1CCCC(O)C1,test_scaffolds
CC1CCCN(C(=O)Nc2ccc(Oc3cccnc3)nc2)C1,test_scaffolds
CC1CCCN(C(=O)Nc2ccc(Oc3cccnc3)nc2)C1CO,test_scaffolds
O=C1NCC(C(=O)N2CCN(Cc3ccccn3)CC2)N1,test_scaffolds
c1ccc(CNc2nc3cccnc3nc2NCc2ccccn2)nc1,test_scaffolds
COCC1CCCN(C(=O)Nc2ccc(Oc3cccnc3)nc2)C1,test_scaffolds
O=C(Nc1ccccn1)N1CCC(Oc2cccnc2)C1,test_scaffolds
Cc1nc(CNC(=O)Nc2ccc(Oc3cccnc3)nc2)oc1C,test_scaffolds
CCC1CCCN(C(=O)Nc2ccc(Oc3cccnc3)nc2)C1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)NC1CCCCC1,test_scaffolds
C=CC1CCN(C(=O)Nc2ccc(Oc3cccnc3)nc2)CC1,test_scaffolds
O=S(=O)(Cc1ccc(F)cc1F)Nc1ccccn1,test_scaffolds
N#Cc1cccc(CNC(=O)Nc2c[nH]nc2-c2ccccn2)c1,test_scaffolds
CC1CCCCN1C(=O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)NC1CC=CC1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)NC1CCC(CO)CC1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)N1CCC(CO)CC1,test_scaffolds
CC1CCN(C(=O)Nc2ccc(Oc3cccnc3)nc2)CC1,test_scaffolds
CC(O)C1CCCN(C(=O)Nc2ccc(Oc3cccnc3)nc2)C1,test_scaffolds
COC1CCCCC1NC(=O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
COCC1CCN(C(=O)Nc2ccc(Oc3cccnc3)nc2)CC1,test_scaffolds
CC1(CO)CCCN(C(=O)Nc2ccc(Oc3cccnc3)nc2)C1,test_scaffolds
CCOC1CCCN(C(=O)Nc2ccc(Oc3cccnc3)nc2)C1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)N1CCC2(CCC2)C1,test_scaffolds
CC(O)C1CCN(C(=O)Nc2ccc(Oc3cccnc3)nc2)CC1,test_scaffolds
c1ccc(-c2nc(CNc3ccc(-n4ccnn4)cc3)cs2)nc1,test_scaffolds
c1ccc(-c2noc(C3CCN(c4ccc5nncn5n4)CC3)n2)nc1,test_scaffolds
O=C(NCCCN1CCCC1=O)Nc1ccn(-c2nccs2)n1,test_scaffolds
O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccn2cncc2c1,test_scaffolds
Brc1cc(CNc2nccn3cnnc23)cc2c1OCO2,test_scaffolds
O=C(NCc1ccnc(OCC2CC2)c1)N1CC2CCC1C2,test_scaffolds
O=C(CCc1ccc(OC(F)(F)F)cc1)NCc1ncccn1,test_scaffolds
O=C(COc1cc(Cl)cc(Cl)c1)NCc1ncccn1,test_scaffolds
O=C(Cc1ccc2c(c1)OCO2)NCc1ncccn1,test_scaffolds
c1cnc(-c2nc(CN3CCCC(c4ccncn4)C3)cs2)nc1,test_scaffolds
O=C(NCC1(N2CCOCC2)CCCC1)c1ccncc1F,test_scaffolds
O=C(Nn1cc(Br)cn1)c1ccncc1,test_scaffolds
c1cnn(CC2CCCCN2c2ccc3nnnn3n2)c1,test_scaffolds
O=C(NCCCn1cccn1)N1CCC(O)CC1,test_scaffolds
O=C(OC1CCCC1n1cccn1)c1ccc(NC(=O)C2CC2)s1,test_scaffolds
O=C(c1occc1Br)N1CCCCC1,test_scaffolds
O=c1[nH]c(-c2ccoc2)nc2sc3c(c12)CCCS3,test_scaffolds
O=C(c1ccon1)N1CCCC2(CCCCCC2)C1,test_scaffolds
O=C(Cn1cc(C2CC2)nn1)N1CCCN(c2nccs2)CC1,test_scaffolds
O=C1NCC(C(=O)NCCNc2ncnc3sccc23)N1,test_scaffolds
O=C(Cc1cn2ccsc2n1)Nc1nnc(CC2CCCC2)s1,test_scaffolds
c1nc(NCc2nncn2C2CC2)c2c3c(sc2n1)CCC3,test_scaffolds
Cn1cc(CCNC(=O)Nc2ccc(Oc3cccnc3)nc2)cn1,test_scaffolds
COCCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)Cc1ccco1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)NC1CCCCC1CO,test_scaffolds
CC1CCC(CO)CN1C(=O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)NC1CCCCC1O,test_scaffolds
Cc1cc(-c2nnc(CN3CCCc4cc(F)cc(F)c43)o2)c(C)o1,test_scaffolds
CCN(CCc1ccccc1)Cc1nnc(-c2cc(C)oc2C)o1,test_scaffolds
CCC(C)NS(=O)(=O)Cc1cccc(NC(=O)NC2CC2)c1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(F)cc2O)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(NC(C)C)c2)c(C)s1,test_scaffolds
COc1cccc(OC)c1C(=O)NCc1nc(C)sc1C,test_scaffolds
Cc1cc(C)c(O)c(C(=O)NCc2nc(C)sc2C)c1,test_scaffolds
CCC(C)NS(=O)(=O)Cc1cccc(NC(=O)NC2CC2C)c1,test_scaffolds
Cc1nc(CNC(=O)c2cc(F)ccc2O)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(C)c(C)c2O)c(C)s1,test_scaffolds
CCc1cccc(C(=O)NCc2nc(C)sc2C)c1O,test_scaffolds
CCN(CC)c1ccc(C(=O)NCc2nc(C)sc2C)cc1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(Br)cc2O)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2c(O)cc(F)cc2F)c(C)s1,test_scaffolds
CCc1ccc(O)c(C(=O)NCc2nc(C)sc2C)c1,test_scaffolds
COc1cc(C)cc(C(=O)NCc2nc(C)sc2C)c1O,test_scaffolds
Cc1nc(CNC(=O)c2ccc(O)c(Cl)c2)c(C)s1,test_scaffolds
O=C(CCC1CCCCC1)N1CCN(C2CCCCC2O)CC1,test_scaffolds
Cc1nc(CNC(=O)c2c(O)cc(Cl)cc2Cl)c(C)s1,test_scaffolds
CCC(=O)N1CCCN(Cc2nc3sc(C)c(C)c3c(=O)[nH]2)CC1,test_scaffolds
Cc1nc(CNC(=O)c2cc(F)cc(Cl)c2O)c(C)s1,test_scaffolds
CC(=O)NCCNC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
C#CCN1CCN(C(=O)NCCCN2CCCCCC2=O)CC1,test_scaffolds
CN(C)C(=O)CNC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
C#CCN1CCN(C(=O)NC(C)c2ccc(-n3cncn3)cc2)CC1,test_scaffolds
C#CCN1CCN(C(=O)NCCCOC2CCCCC2)CC1,test_scaffolds
C#CCN1CCN(C(=O)NC(c2ccccc2)c2ccco2)CC1,test_scaffolds
C#CCN1CCN(C(=O)NCC2(c3ccccc3)CCC2)CC1,test_scaffolds
O=C(NCCc1cnn(-c2ccccc2)c1)N1CCOCC1C1CC1,test_scaffolds
CCOCCNC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
C#CCN1CCN(C(=O)NCc2ccc(C)s2)CC1,test_scaffolds
C#CCN1CCN(C(=O)NCc2ccnc(-n3cccn3)c2)CC1,test_scaffolds
O=C(NCc1ccnc(OC2CCCC2)c1)N1CCOCC1C1CC1,test_scaffolds
O=C(NCc1ccsc1)N1CCOCC1C1CC1,test_scaffolds
C#CCN1CCN(C(=O)NCC(=O)N2CCCCC2)CC1,test_scaffolds
Cc1cc(C(C)NC(=O)N2CCOCC2C2CC2)c(C)s1,test_scaffolds
C#CCN1CCN(C(=O)NCC2Cc3ccccc3O2)CC1,test_scaffolds
C#CCN1CCN(C(=O)NCc2ccc(CC)s2)CC1,test_scaffolds
C#CCN1CCN(C(=O)NCCc2cnn(C)c2)CC1,test_scaffolds
O=C(NCC1(c2ccccc2)CCOCC1)N1CCOCC1C1CC1,test_scaffolds
C#CCN1CCN(C(=O)NCc2cc(Br)cs2)CC1,test_scaffolds
CC(C)(CNC(=O)NCc1ccnc(OC2CCC2)c1)C(N)=O,test_scaffolds
CC(C)Oc1ccc(CNC(=O)c2ccn3ccnc3c2)cn1,test_scaffolds
COc1cc(CN(C)C(=O)Cc2ccccc2OC(C)C)ccc1O,test_scaffolds
CC(C)S(=O)(=O)c1ccccc1NC(=O)N1CCC2(CCC2)C1,test_scaffolds
CC(C)Sc1c(Cl)cccc1NC(=O)NCCc1nc[nH]n1,test_scaffolds
CC(C)Sc1ccccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
COc1cccc(OC)c1C(=O)Nc1cc(-c2ncco2)ccc1C,test_scaffolds
CC(C)Sc1ccccc1NCC(=O)NCc1ccco1,test_scaffolds
CC(C)c1n[nH]c(NC(=O)CCc2nc(C3CCCC3)no2)n1,test_scaffolds
C#CCN1CCN(C(=O)NC(CC)c2cccs2)CC1,test_scaffolds
O=C(NCc1cccc(Cn2cccn2)c1)N1CCOCC1C1CC1,test_scaffolds
C#CCN1CCN(C(=O)NCc2ccn(-c3ccccc3)n2)CC1,test_scaffolds
C#CCN1CCN(C(=O)NCC2CCCC(C)C2)CC1,test_scaffolds
C#CCN1CCN(C(=O)NCC2CCC(C)CC2)CC1,test_scaffolds
C#CCN1CCN(C(=O)NCc2cnc(C)s2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cccc(NC(=O)OC(C)(C)C)c2)CC1,test_scaffolds
O=C(c1ccnnc1)N1CCC(Oc2cccc(Cl)c2)C1,test_scaffolds
Cc1sc2nc(CN3CCCN(C(N)=O)CC3)[nH]c(=O)c2c1C,test_scaffolds
Cc1cc(C(C)NC(=O)N2CCOCC2C2CC2)c(C)o1,test_scaffolds
CC1Cc2ccccc2N1CCNC(=O)N1CCOCC1C1CC1,test_scaffolds
Cc1cc(-c2nnc(CN3CC(C)Cc4ccccc43)o2)c(C)o1,test_scaffolds
CC(C)c1cc(C(=O)Nc2ccc3nn[nH]c3c2)n(C)n1,test_scaffolds
CC(C)c1cc(C(=O)Nc2c(F)cccc2NC2CC2)nn1C,test_scaffolds
CC(C)c1cc(C(=O)Nc2cnc(N(C)C)nc2)nn1C,test_scaffolds
CC(C)c1ccc(NC(=O)NCCc2nc[nH]n2)c(C(C)C)c1,test_scaffolds
CC(C)c1ccc(S(=O)CC(=O)N2CCCC(C(N)=O)C2)cc1,test_scaffolds
CC(=O)N(Cc1ncc(C(C)C)o1)C1CCN(Cc2nccn2C)C1,test_scaffolds
COc1ncccc1C(=O)N1CCCC(c2nc(C(C)C)cs2)C1,test_scaffolds
CC(C)c1nc(COc2cccc(S(C)(=O)=O)c2)no1,test_scaffolds
CC(C)c1noc(N2CCOC3(CCCC3)C2)n1,test_scaffolds
CC(C)c1nsc(N2CCn3c(nnc3C(F)(F)F)C2)n1,test_scaffolds
CC(C)c1nsc(NCc2ccc(N(C)S(C)(=O)=O)cc2)n1,test_scaffolds
CNS(=O)(=O)Cc1cccc(CNc2nc(C(C)C)ns2)c1,test_scaffolds
CC(CC(=O)c1ccccc1)NC(=O)c1nc(C(C)C)ncc1Cl,test_scaffolds
CC(C)c1ncc(C(=O)N(CC2CC2)CC(F)(F)F)s1,test_scaffolds
CC(C)c1ncc(C(=O)OC2(C3CCOC3)CC2)s1,test_scaffolds
CC(C)c1ncc(C(=O)OCCCc2ccncc2)s1,test_scaffolds
CC(C)c1nnc(N2CCC(c3nc(C(F)(F)F)c[nH]3)CC2)s1,test_scaffolds
CC(C)n1nccc1NC(=O)N1CCN(C(=O)c2c[nH]c(=O)[nH]2)CC1,test_scaffolds
CC(C)Oc1cc(CNC(=O)Nc2ccnn2C(C)C)ccn1,test_scaffolds
CC(C)n1cc(C#N)c(NC(=O)NCC(C)(O)c2ccsc2)n1,test_scaffolds
CC(C)n1cc(NC(=O)NCCc2cc3ccccc3[nH]2)cn1,test_scaffolds
CC(C)n1cc(S(=O)(=O)N2CCSc3ncccc32)cn1,test_scaffolds
CC(C)n1ccc(C(=O)N2CCCC2c2nc3ccccc3n2C)n1,test_scaffolds
CC(C1CC1)N(C(=O)Cn1c(-c2ccccn2)noc1=O)C1CC1,test_scaffolds
CC(NC(=O)NCc1nnc2n1CCC2)C1CCCO1,test_scaffolds
CC(CC(=O)Nc1cn(C)nc1C(F)(F)F)c1ccccc1,test_scaffolds
COC(=O)CC(C)c1nc(COc2ccc(Cl)cc2Cl)no1,test_scaffolds
CC(CC(=O)c1ccccc1)NC(=O)CCc1ccsc1,test_scaffolds
CC(CC(=O)c1ccccc1)NC(=O)Cc1ccc(-n2cnnn2)cc1,test_scaffolds
CC(=O)Nc1cc(C(=O)NC(C)CC(=O)c2ccccc2)ccc1F,test_scaffolds
CC(CC(=O)c1ccccc1)NC(=O)c1ccc(C(N)=O)cc1,test_scaffolds
COCc1ccccc1C(=O)NC(C)CC(=O)c1ccccc1,test_scaffolds
CC(CC(=O)c1cccs1)NC(=O)CCn1cncn1,test_scaffolds
CC(CC(=O)c1cccs1)NC(=O)Cc1c[nH]c2ccccc12,test_scaffolds
CC(CC(O)c1ccccc1)NC(=O)c1c(F)c(F)cc(F)c1F,test_scaffolds
CC(CC(O)c1ccccc1)NC(=O)c1ccc(F)cc1,test_scaffolds
CC(CC(O)c1ccccc1)NC(=O)c1cccc(F)c1F,test_scaffolds
CC(CC(O)c1ccccc1)NC(=O)c1ccccc1Cl,test_scaffolds
CC(Cn1cncn1)NC(=O)N1CCOCC1C1CC1,test_scaffolds
COc1c(Cl)cccc1NC(=O)NC(C)CC(O)c1ccco1,test_scaffolds
C#CCN1CCN(C(=O)NCC2(c3ccc(F)cc3)CCC2)CC1,test_scaffolds
CC(CNC(=O)N1CCc2ccccc2C1)CC1(C)OCCO1,test_scaffolds
CC(CNC(=O)Nc1nc(C2CC2)cs1)CC1(C)OCCO1,test_scaffolds
CC(CCCO)NC(=O)NCc1cccc(-c2ccc(C#N)s2)c1,test_scaffolds
CC(CCN1CCOC(C)(C)C1)N1CCOC(C)(C)C1,test_scaffolds
C#CCN1CCN(C(=O)NCCC(=O)Nc2ccc(C)cn2)CC1,test_scaffolds
C#CCN1CCN(C(=O)NCCC(=O)Nc2cccc(C)n2)CC1,test_scaffolds
COc1ncncc1NC(=O)NC(C)CCc1cccn1C,test_scaffolds
CCOC(=O)CCC(C)NC(=O)NC1CCc2nc(C)nn2C1,test_scaffolds
C#CCN1CCN(C(=O)NCCCc2nc3c(s2)CCCC3)CC1,test_scaffolds
C#CCN1CCN(C(=O)NCCCc2nnc3n2CCCCC3)CC1,test_scaffolds
C#CCN1CCN(C(=O)NCc2ccc3c(c2)OCCCO3)CC1,test_scaffolds
C#CCN1CCN(C(=O)NC(c2nc(C3CC3)no2)C(C)C)CC1,test_scaffolds
C#CCN1CCN(C(=O)NCc2scnc2C)CC1,test_scaffolds
O=C(NC1CCN(c2ccccc2)C1)N1CCOCC1C1CC1,test_scaffolds
C#CCN1CCN(C(=O)NCCS(=O)(=O)NCC2CCC2)CC1,test_scaffolds
Cc1ccc2c(c1)N(Cc1nnc(-c3cc(C)oc3C)o1)CCC2,test_scaffolds
Cc1cc(CNC(=O)N2CCOCC2C2CC2)c(C)o1,test_scaffolds
C#CCN1CCN(C(=O)NC(C)C(=O)N2CCCCC2C)CC1,test_scaffolds
C#CCN1CCN(C(=O)NC(C)C(=O)N2CCCCC2)CC1,test_scaffolds
CC(CN1CCOCC1)NC(=O)NCc1nnc2n1CCCCC2,test_scaffolds
COc1cccc(OC(C)CNC(=O)Cc2cn3ccccc3n2)c1,test_scaffolds
C#CCN1CCN(C(=O)NC2CCC(=O)N(C)C2)CC1,test_scaffolds
CC(CNC(=O)N1CCCC(c2nncn2C)C1)N1CCOCC1,test_scaffolds
CC(O)(CNC(=O)NCc1cccc2cccnc12)c1ccco1,test_scaffolds
CC(CO)C(C)NC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(CO)CNS(=O)(=O)c1cccc2cccnc12,test_scaffolds
C#CCN1CCN(C(=O)NC(C)C2CCCCC2)CC1,test_scaffolds
O=C(NCCCOC1CCOCC1)N1CCOCC1C1CC1,test_scaffolds
C#CCN1CCN(C(=O)NCc2noc(C)n2)CC1,test_scaffolds
C#CCN1CCN(C(=O)NCc2sc(C)nc2C)CC1,test_scaffolds
C#CCN1CCN(C(=O)NC(C)Cc2c(C)nn(C)c2C)CC1,test_scaffolds
COC(=O)C1(NCc2nnc(-c3cc(C)oc3C)o2)CCCCC1,test_scaffolds
COC(=O)C1(NCc2nc3sc(C)c(C)c3c(=O)[nH]2)CCCCC1,test_scaffolds
OC1CCCCC1N1CCc2cccc(Br)c2C1,test_scaffolds
O=C(NCc1nccn1Cc1ccccc1)N1CCOCC1C1CC1,test_scaffolds
Cc1ccc(CC(C)N(C)Cc2nnc(-c3cc(C)oc3C)o2)cc1,test_scaffolds
C#CCN1CCN(C(=O)NC2CC(OCC)C23CCCC3)CC1,test_scaffolds
C#CCN1CCN(C(=O)NC(C)c2nc(C3CCCCC3)no2)CC1,test_scaffolds
C#CCN1CCN(C(=O)NC(CC)c2noc(C)n2)CC1,test_scaffolds
CC(CS(=O)(=O)NC(C)(C)c1nccs1)c1ccccc1,test_scaffolds
CC(Cc1ccccc1Br)NC(=O)C1CCOC1,test_scaffolds
CC(Cc1cccs1)C(=O)N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
CC(=O)NC1CCCN(C(=O)NC(C)Cn2cccn2)C1,test_scaffolds
CC(Cn1cccn1)NC(=O)NCC1CCOC1,test_scaffolds
CC(c1nc2ccccc2c(=O)[nH]1)N1CCCC(c2ccncn2)C1,test_scaffolds
COc1ccc(C(C)NC(=O)NC2CCCC3OCCC23)cc1F,test_scaffolds
CC(NC(=O)c1ccn(C)c(=O)c1)c1ccc(OCC2CC2)c(F)c1,test_scaffolds
CC(NC(=O)c1ccon1)c1ccc(OCC2CC2)c(F)c1,test_scaffolds
CC(c1ccc(Cl)cc1)N(C)C(=O)CSc1cn[nH]n1,test_scaffolds
CC(NS(=O)(=O)N1CCOCC1)c1ccc(S(C)=O)cc1,test_scaffolds
CC(NC(=O)N(C)Cc1ccncc1)c1ccc(-c2cccnc2)cc1,test_scaffolds
CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)C(C)n1cccc1,test_scaffolds
CNC(=O)c1cccnc1NC(C)c1ccc(-n2cncn2)cc1,test_scaffolds
CC(Nc1ccc(Cl)cn1)c1ccc(-n2cncn2)cc1,test_scaffolds
CC(NC(=O)NCC1CCOC1)c1ccc2c(c1)CC(=O)N2,test_scaffolds
CC(NC(=O)C1CNC(=O)N1)c1ccc2c(c1)CCC2,test_scaffolds
CC(=O)N1CCN(C(=O)NC(C)c2ccc3c(c2)OCCCO3)CC1,test_scaffolds
CC(NC(=O)N1CCc2ccccc2C1CO)c1cccc(C#N)c1,test_scaffolds
COc1ccc(CC(=O)NC(C)(C(N)=O)c2cccc(Cl)c2)cc1,test_scaffolds
COc1cccc(CC(=O)NC(C)(C(N)=O)c2cccc(Cl)c2)c1,test_scaffolds
CC(c1cccc(O)c1)N(C)C(=O)Cc1c(F)cccc1F,test_scaffolds
C#CCN1CCN(C(=O)NCc2noc(C(C)(C)C)n2)CC1,test_scaffolds
O=C(NC1CCOC1c1ccccc1)N1CCOCC1C1CC1,test_scaffolds
CC(NCc1cnc(C2CCC2)s1)c1cccc(-n2cccn2)c1,test_scaffolds
Cn1ccc(CNC(=O)N2CCOCC2C2CC2)c1,test_scaffolds
CC(NC(=O)CCC(=O)Nc1cccc(Cl)c1F)c1ccccc1,test_scaffolds
CCC(Cc1ccccc1)N(C)Cc1nnc(-c2cc(C)oc2C)o1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)NC1CCCn2nc(C)nc21,test_scaffolds
CCOC(=O)CCC(C)NC(=O)NC1CCCn2ncnc21,test_scaffolds
C#CCN1CCN(C(=O)NCC2(C(C)C)CC2)CC1,test_scaffolds
C#CCN1CCN(C(=O)NCC2(CC(C)C)CC2)CC1,test_scaffolds
O=C(NCCCOC1CCOC1)N1CCOCC1C1CC1,test_scaffolds
COc1ccccc1N1CCC(NC(=O)N2CCOCC2C2CC2)C1,test_scaffolds
O=C(NC1C=CCCC1)N1CCOCC1C1CC1,test_scaffolds
C#CCN1CCN(C(=O)NCC2(CCC)CC2)CC1,test_scaffolds
O=C(NC1CCCC2OCCC12)N1CCOCC1C1CC1,test_scaffolds
C#CCN1CCN(C(=O)NCCc2cnn(C)c2C)CC1,test_scaffolds
C#CCN1CCN(C(=O)NCc2csc(-c3ccco3)n2)CC1,test_scaffolds
O=C1C(NC(=O)N2CCOCC2C2CC2)CCN1C1CCCCC1,test_scaffolds
C#CCN1CCN(C(=O)NCC2(CCOC)CC2)CC1,test_scaffolds
O=C1C(NC(=O)N2CCOCC2C2CC2)CCCN1CC(F)(F)F,test_scaffolds
O=C(NCCc1nnc(-c2ccccc2)o1)N1CCOCC1C1CC1,test_scaffolds
C#CCN1CCN(C(=O)NCc2cnc(CC(C)C)s2)CC1,test_scaffolds
C#CCN1CCN(C(=O)NC(COC)C2CC2)CC1,test_scaffolds
C#CCN1CCN(C(=O)NCC2(CCOCC)CC2)CC1,test_scaffolds
C#CCN1CCN(C(=O)NC2C3CCOC3C23CCCC3)CC1,test_scaffolds
C#CCN1CCN(C(=O)NC(C)C2COc3ccccc32)CC1,test_scaffolds
CC(NC(=O)Cc1ccon1)c1ccccc1-n1cccn1,test_scaffolds
CC(NC(=O)N1CCNC(=O)CC1)c1ccccc1-n1cccn1,test_scaffolds
CC(c1cccnc1)N(C)C(=O)NCCOc1ncccc1Cl,test_scaffolds
CC(NC(=O)N1CCCC(c2nncn2C)C1)c1cccnc1,test_scaffolds
COc1ccc(C(=O)NC(C)c2ccco2)cc1-c1ccccn1,test_scaffolds
CC(=O)N1CCN(C(=O)NC(C)c2cccs2)CC1,test_scaffolds
COc1cccc2c1N(Cc1nnc(-c3cc(C)oc3C)o1)CCC2,test_scaffolds
Cc1cc(-c2nnc(CN3CCCc4cc(F)ccc43)o2)c(C)o1,test_scaffolds
Cc1cc(F)c2c(c1)CCCN2Cc1nnc(-c2cc(C)oc2C)o1,test_scaffolds
CCN(C)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)CN(C(=O)NCc1ccnc(OC2CCC2)c1)C1CC1,test_scaffolds
CCN(CCO)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(O)CCN(C)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)N(C)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)C(CO)NC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC1(C)CCN(C(=O)NCc2ccnc(OC3CCC3)c2)C1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)N(CCO)C1CC1,test_scaffolds
CNC(=O)C1CCCN1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)N1CCCC1CO,test_scaffolds
CCC(C)N(C)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
C=C(C)CN(CC)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCC(CO)NC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCOCC1CCN(C(=O)NCc2ccnc(OC3CCC3)c2)C1,test_scaffolds
CC(C)CNS(=O)(=O)c1ccc(CNC(=O)c2ccnnc2)cc1,test_scaffolds
CC(NC(=O)NCc1ccnc(OC2CCC2)c1)C(=O)NC(C)(C)C,test_scaffolds
CCC(CC)N(C)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCCCO)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CN(CC(C)(C)O)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(O)CCNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)(O)CNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCN(C(=O)NCc1ccnc(OC2CCC2)c1)C1CC1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)N1CCC(CO)C1,test_scaffolds
CC(C)C(O)CNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCCC(C)(C)NC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(O)CN(C(=O)NCc1ccnc(OC2CCC2)c1)C(C)C,test_scaffolds
CCN(CC(C)(C)O)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCC(C)(CC)NC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(CCO)NC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)(C)C(O)CNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCC(C)(C)NC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC1CCC(C)N1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(O)CC1CCCN1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)(CO)CNC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
Cc1cc(-c2nnc(CN3CCCc4c(C)ccc(F)c43)o2)c(C)o1,test_scaffolds
Cc1cc(-c2nnc(CNC(C)(C)c3nccs3)o2)c(C)o1,test_scaffolds
Cc1csc(C(C)(C)NCc2nnc(-c3cc(C)oc3C)o2)n1,test_scaffolds
CCOC(=O)C1(NCc2nnc(-c3cc(C)oc3C)o2)CCCCC1,test_scaffolds
COC(=O)C1(NCc2nnc(-c3cc(C)oc3C)o2)CCC(C)CC1,test_scaffolds
Cc1cc(-c2nnc(CN3CCCc4cc(F)cc(C)c43)o2)c(C)o1,test_scaffolds
CCC(C)(NCc1nnc(-c2cc(C)oc2C)o1)c1nccs1,test_scaffolds
COc1ccccc1C(NC(=O)NC1(C)CCOC1)c1ccccn1,test_scaffolds
CCC(C)(NCc1nnc(-c2cc(C)oc2C)o1)c1nc(C)cs1,test_scaffolds
Cc1cc(-c2nnc(CNC(C)(C)c3nc(C)c(C)s3)o2)c(C)o1,test_scaffolds
Cc1noc(C)c1N(C)Cc1cccc(NC(=O)OC(C)(C)C)c1,test_scaffolds
CC(C)(C)OC(=O)Nc1cccc(CNC2(C(N)=O)CCCCC2)c1,test_scaffolds
Cc1sc2nc(CNC3(C(N)=O)CCCCC3)[nH]c(=O)c2c1C,test_scaffolds
CC(C(=O)Nc1c(F)cccc1NC1CC1)c1ccsc1,test_scaffolds
COc1ncnc(N(C)C)c1NC(=O)C(C)c1ccsc1,test_scaffolds
CC(Nc1cccc(CO)c1)c1cn(-c2ccccc2)nn1,test_scaffolds
COC(C)c1nc(Cc2nc3cc(F)c(F)cc3c(=O)[nH]2)cs1,test_scaffolds
COC(C)c1nc(Cc2nc3ccc(Cl)cc3c(=O)[nH]2)cs1,test_scaffolds
COc1ccc2nc(Cc3csc(C(C)OC)n3)[nH]c(=O)c2c1,test_scaffolds
COc1csc(C(=O)NC(C)c2nc(-c3ccncc3)cs2)c1,test_scaffolds
CC(Sc1ccccn1)c1nc(COc2ccccc2)no1,test_scaffolds
CC(NC(=O)N1CCOCC1)c1nc(-c2ccc(Cl)cc2)no1,test_scaffolds
CC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1nnc2n1CCC2,test_scaffolds
CC(NC(=O)N1CCN(Cc2cccnc2)CC1)c1nncn1C,test_scaffolds
CC(NC(=O)NC(C)C1CCCO1)c1nncn1C,test_scaffolds
COCCOc1ccc(NC(=O)NC(C)c2nncn2C)cn1,test_scaffolds
COC(=O)C1CCCC1NC(=O)c1cnn(CC(C)C)c1C(F)F,test_scaffolds
COC1CCC(CC(=O)Nc2ccnc(N(C)C)n2)CC1,test_scaffolds
COc1cc(C(=O)Nc2ccnc(N(C)C)n2)ccc1Cl,test_scaffolds
CC(C)N(C(=O)C1CCC(F)(F)CC1)C1CCOCC1,test_scaffolds
COC(=O)CCN(C(=O)C1CCC(F)(F)CC1)c1cccc(F)c1,test_scaffolds
COCCN(C(=O)C1CCC(F)(F)CC1)c1ccc(C#N)cc1,test_scaffolds
Cc1nn(C)c(C)c1OC(=O)c1ccc2c(c1)CCC(=O)N2C,test_scaffolds
COc1cc(C(=O)Oc2c(C)nn(C)c2C)ccc1Cl,test_scaffolds
CC(C)Cn1ncc(C(=O)NC(C)C2CCOC2)c1C(F)F,test_scaffolds
CCc1cc(NC(=O)CC2CCC(OC)CC2)nc(C)n1,test_scaffolds
CCc1cc(NC(=O)c2ccc(Cl)c(OC)c2)nc(C)n1,test_scaffolds
CC(C)Cn1ncc(C(=O)N2CCCC3CCCC32)c1C(F)F,test_scaffolds
CN(C(=O)C1CC(=O)N(C)C1c1ccc(Cl)c(F)c1)C1CCC1,test_scaffolds
CN(C(=O)C1CC(=O)N(C)C1c1ccc(F)cc1)C1CCC1,test_scaffolds
CCN(C(=O)C1CCC(F)(F)CC1)c1ccc(C#N)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCNC(=O)c2ccsc2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)CCCNC(=O)c2ccsc2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)Cn2c(C)csc2=O)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)CN2CCCS2(=O)=O)cc1C,test_scaffolds
COc1cc(C)ccc1OCCC(=O)Nc1ccc(C(C)=O)c(C)c1,test_scaffolds
COCCC1(CNC(=O)NC2C3CCOC3C2(C)C)CC1,test_scaffolds
CC1(C)C(NC(=O)NCC2CC2c2ccccc2)C2CCOC21,test_scaffolds
CC1(C)C(NC(=O)NCCc2ccc3c(c2)CCO3)C2CCOC21,test_scaffolds
CC(=O)c1ccc(NC(=O)c2n[nH]c(=O)c3ccccc23)cc1C,test_scaffolds
O=C(Nc1c(F)cc(F)cc1F)C1CCC(F)(F)CC1,test_scaffolds
CC1(C)C2OCCC2C1OC(=O)c1ccc2nncn2c1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCc2c(C)noc2C)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1C,test_scaffolds
Cc1nsc(NC(=O)C2CC(=O)N(C)C2c2ccc(F)cc2)n1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCCc2csc(C)n2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cnc3sccn3c2=O)cc1C,test_scaffolds
COc1ccc(OCCC(=O)Nc2ccc(C(C)=O)c(C)c2)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCOc2ccccc2F)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cccc3ncccc23)cc1C,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2ccc(C(C)=O)c(C)c2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccc(-n3nc(C)nc3C)cc2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccccc2Cn2cncn2)cc1C,test_scaffolds
CCC(=O)N1CCC(C(=O)Nc2ccc(C(C)=O)c(C)c2)C1,test_scaffolds
CC(=O)c1ccc(NC(=O)C2CCC(F)(F)CC2)cc1C,test_scaffolds
CN1C(=O)CC(C(=O)Nc2nccn(C)c2=O)C1c1ccc(F)cc1,test_scaffolds
CC(=O)c1ccc(NC(=O)Cc2coc(-c3cccs3)n2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)C2Oc3ccccc3C2C)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)C(C)Cc2c(C)noc2C)cc1C,test_scaffolds
COCc1nc(C)c(C(=O)N2c3ccccc3OCC2C)s1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCOc2ccc(C(N)=O)cc2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)CCn2cnc3ccccc3c2=O)cc1C,test_scaffolds
COc1ccccc1OCCC(=O)Nc1ccc(C(C)=O)c(C)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cccc3c2OCCO3)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)C2Cc3ccccc3N2C(C)=O)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)CC2OCCc3ccccc32)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)nc2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)CCNC(=O)c2cccs2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)CNC(=O)COc2ccccc2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)cc1C,test_scaffolds
CC1(C)CCC(NC(=O)c2ccnc(F)c2)(C(N)=O)CC1,test_scaffolds
CC1(NC(=O)Nc2ccc(C(N)=O)c(Cl)c2)CCCCC1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(C)(C(=O)Nc2ccsc2)C1,test_scaffolds
COC(=O)C1(C)CCN(C(=O)c2ccc(-n3ccnc3)cc2)C1,test_scaffolds
CC1(NC(=O)Nc2cc(-n3cccc3)ccc2F)CCOC1,test_scaffolds
COCCC1(C(=O)N2CC(C)(C)C2(C)C)CCC1,test_scaffolds
CC1(C)CN(C(=O)c2cc3c(c(S(N)(=O)=O)c2)CCC3)C1(C)C,test_scaffolds
Cn1cc(C2(C)CN(C(=O)c3cc(Cl)c[nH]3)CCO2)cn1,test_scaffolds
Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)NCc1ccccc1,test_scaffolds
Cc1[nH]n(CC(C)C)c(=O)c1C(=O)Nc1cccnc1,test_scaffolds
CC1OCCN(C(=O)c2c[nH]c3ncccc23)C1C,test_scaffolds
CC1CC(C)(C)C(CNC(=O)C2CC2)C1NC(=O)C1CC1,test_scaffolds
CC1CC1C(=O)N1CCN(C(=O)c2ccccc2OCC2CC2)CC1,test_scaffolds
CC1CC1C(=O)N1CCN(c2ncnc3c2oc2ccccc23)CC1,test_scaffolds
CC1CC1C(=O)N1CCN(c2ccnc(-c3ccccc3)n2)CC1,test_scaffolds
CC1(C)CCC(CNC(=O)c2n[nH]c(=O)[nH]2)CC1,test_scaffolds
CC(c1nc(N)nc(N(C)C)n1)N(C)Cc1cccc(N(C)C)c1,test_scaffolds
CC1CC2CCCCC2N1C(=O)C1CCNC(=O)C1,test_scaffolds
O=C(NCCCO)NC1CCCCC1OC1CCCC1,test_scaffolds
COC(=O)C1(C)CCN(C(=O)NC2CCCC2C)C1,test_scaffolds
CC1CCCCC1N(C)C(=O)COc1ccccc1-c1nc[nH]n1,test_scaffolds
COCCn1cc(NC(=O)COC2CCCCC2C)ccc1=O,test_scaffolds
CCOC(=O)CC(C)CNC(=O)N1CCC(n2cncn2)CC1,test_scaffolds
CCOC(=O)CC(C)CNC(=O)N1CCCC(n2cccn2)C1,test_scaffolds
COCc1cc(N2CCC(C)CC2c2ccco2)n2ncnc2n1,test_scaffolds
CC1CCN(C)c2ccccc2N1C(=O)Cc1csc2nccn12,test_scaffolds
CC1CCN(C)c2ccccc2N1C(=O)c1csnn1,test_scaffolds
CC1CCOC1C(=O)N1CCCSc2ccccc21,test_scaffolds
CNC(=O)Cc1noc(-c2cc3c(s2)CCC(C)C3)n1,test_scaffolds
COc1cccc(-c2noc(CN3CC(C)OCC3C)n2)c1,test_scaffolds
CC1CN(S(=O)(=O)N2CCOCC2)C(C)CO1,test_scaffolds
CC1CN(C(=O)c2c[nH]c3ncccc23)CC(C)O1,test_scaffolds
CC(=O)N(C)C1CCN(C(=O)NC2CC2c2ccc(F)cc2)CC1,test_scaffolds
CC(=O)N1CCC(CN(C)C(=O)C2CC2c2ccc(Cl)cc2)C1,test_scaffolds
CC(=O)N1CCCN(S(=O)(=O)CC2CCC2)CC1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)N1CCN(c2cccs2)CC1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)N1CCC(n2cncn2)CC1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)N1CCCC(n2cccn2)C1,test_scaffolds
CC1CN(Cc2ccccc2CNC(=O)C2CNC(=O)N2)CC(C)O1,test_scaffolds
CC1CN(S(=O)(=O)NC2CC(C)(C)OC2=O)CC(C)O1,test_scaffolds
CC(CNC(=O)N1CC(C)OC(c2ccsc2)C1)Cn1cccn1,test_scaffolds
CC1CN(C(=O)NCCCn2cccn2)CC(c2ccsc2)O1,test_scaffolds
CC1CN(C(=O)Nc2cc(C(C)C)on2)CC(c2ccsc2)O1,test_scaffolds
CC1CN(Cc2cc(=O)c(O)co2)CC(c2ccsc2)O1,test_scaffolds
CC1CN(c2ncnc3[nH]cnc23)CC(c2ccsc2)O1,test_scaffolds
CC1CN(C)CCN1C(=O)C1CSc2ccccc2O1,test_scaffolds
CC1CN(C)CCN1C(=O)c1nnn(-c2ccc(F)cc2)c1C1CC1,test_scaffolds
CC1CN(C)CCN1C(=O)c1nnn(-c2cccc(F)c2)c1C1CC1,test_scaffolds
CC1CN(C)CCN1C(=O)c1nnn(-c2ccccc2)c1C1CC1,test_scaffolds
COc1nc(C(=O)N2CCN(C)CC2C)cc2ccccc12,test_scaffolds
COCCn1nc(C(=O)N2CCN(C)CC2C)ccc1=O,test_scaffolds
CC1CN(C)CCN1C(=O)c1cccnc1Oc1ccccc1,test_scaffolds
CC1CN(C)CCN1C(=O)c1ccnc(N(C)C)c1,test_scaffolds
CC(O)CN1CCN(C(=O)Cc2ccc3ccccc3c2)CC1C,test_scaffolds
CC(C(=O)NCC1CCCO1)N1CCN(c2nccs2)C(C)C1,test_scaffolds
CC1CN(CCc2ccncc2)CCN1c1nccs1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)N1CC=C(c2cccs2)CC1,test_scaffolds
CC1CN(C(=O)c2cc3c([nH]c2=O)CCC3)CCO1,test_scaffolds
CC1CN(C)c2ccccc2CN1C(=O)c1c[nH]c2ccccc2c1=O,test_scaffolds
CC(=O)N1CC(C)CN(C(=O)C2CCC2)c2ccccc21,test_scaffolds
CC1COC(CO)CN1S(=O)(=O)c1ccc2c(c1)C(=O)NCC2,test_scaffolds
CC1Cc2ccccc2C1NC(=O)NCC1CC(=O)Nc2ccccc21,test_scaffolds
CC1Cc2ccccc2C1NC(=O)NCCc1ccncc1,test_scaffolds
CCC(=O)N1CCCC(C(=O)N2CC3CC=CCC3C2)C1,test_scaffolds
CCC(=O)N1CCN(C(=O)Nc2cccc(N3CCOCC3)c2)CC1,test_scaffolds
CCC(=O)N1CCN(C(C#N)c2ccc(Br)cc2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1,test_scaffolds
CCC(=O)c1cccc(S(=O)(=O)N2CCCCC2c2ncc[nH]2)c1,test_scaffolds
CCC(C(=O)N(C)CCc1ncc(C)s1)N1CCCC1=O,test_scaffolds
CCC(C(N)=O)N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
CCC(C)C(NC(=O)C1CNC(=O)N1)c1nc2ccccc2[nH]1,test_scaffolds
CCC(C)Sc1ccc(NC(=O)NCCc2nc[nH]n2)c(C)c1,test_scaffolds
CCC(C)n1nccc1NC(=O)c1cn(Cc2cccc(F)c2)nn1,test_scaffolds
CCC(NC(=O)c1cc[nH]c1C)C1CN(Cc2ccccc2)CCO1,test_scaffolds
CCC(CCO)NS(=O)(=O)c1cccc2ncccc12,test_scaffolds
CCC(CCO)NS(=O)(=O)c1cccc2ccc(C)nc12,test_scaffolds
CCC(CNC(=O)c1ccc2nnc(C(F)F)n2c1)c1ccccc1,test_scaffolds
CCC(Cc1ccccc1)N(C)C(=O)Cc1cc(C)[nH]n1,test_scaffolds
CCC(NC(=O)C(C)OC1CCCCCC1)c1nc(C)n[nH]1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cccc(NC(C)C)c1,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(N(CC)CC)cc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1c(O)cc(F)cc1F,test_scaffolds
CCc1onc(C)c1NC(=O)c1ccc(O)c(Cl)c1,test_scaffolds
CCc1onc(C)c1NC(=O)CNC(=O)c1ccsc1,test_scaffolds
CCc1onc(C)c1NC(=O)c1cc(F)cc(Cl)c1O,test_scaffolds
CC(=O)c1ccc(NC(=O)C2CCC(C(N)=O)CC2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)CCc2nc[nH]n2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cccc3cn[nH]c23)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)C(C(C)C)N2CC(C)OC(C)C2)cc1C,test_scaffolds
CCc1n[nH]c(=O)c(C(=O)Nc2ccc(C(C)=O)c(C)c2)c1CC,test_scaffolds
CC(=O)c1ccc(NC(=O)CCCNC(=O)C2CC2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)CCc2ccncc2)cc1C,test_scaffolds
CCCC1CN(C(=O)c2c[nH]c3c(C)cc(F)cc3c2=O)CCO1,test_scaffolds
CCCC1CN(C(=O)CNC(=O)c2cc(C)oc2C)CCO1,test_scaffolds
CCCC1CN(C(=O)c2c[nH]c3cc(OC)ccc3c2=O)CCO1,test_scaffolds
CCCC1CN(C(=O)CNC(=O)c2ccoc2C)CCO1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cccc(C)c2C)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cc(C)ccc2C)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2c(C(C)C)cccc2C(C)C)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2c(C)cc(C)cc2Cl)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)NCc2cccs2)CC1,test_scaffolds
C#CCN1CCN(Cc2nnc3n(C)c(=O)c4sccc4n23)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccccc2Br)CC1,test_scaffolds
C#CCN1CCN(Cc2cc(=O)n3ncc(C(=O)OCC)c3[nH]2)CC1,test_scaffolds
C#CCN1CCN(Cc2ccccc2OC(C)C)CC1,test_scaffolds
C#CCN1CCN(Cc2cccc(C(=O)NC)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(F)cc2Cl)CC1,test_scaffolds
C#CCN1CCN(Cc2cc(C#N)ccc2F)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(OC)cc2OC)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(C(C)CC)cc2)CC1,test_scaffolds
C#CCN1CCN(Cc2cccc(C(N)=O)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(C)c(C)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)c2c(F)cccc2F)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cccc(OC)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(C)c(F)c2)CC1,test_scaffolds
C#CCN1CCN(Cc2cc(C(=O)OC)sc2C)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cccc(C(C)=O)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(C)c(C)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)N(CC)c2ccccc2)CC1,test_scaffolds
C#CCN1CCN(Cc2ccc(C(=O)OC)cc2)CC1,test_scaffolds
C#CCN1CCN(Cc2cccc(NC(C)=O)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)N(CCC#N)c2ccc(C)cc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cc(Cl)ccc2F)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)N(CCC#N)c2ccccc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cccc(CC)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cccc(SC)c2)CC1,test_scaffolds
C#CCN1CCN(Cc2ccccc2Br)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2c(CC)cccc2CC)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(OCC)cc2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccccc2OC(F)F)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccccc2OCC)CC1,test_scaffolds
C#CCN1CCN(Cc2ccc(OC(C)=O)cc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(OC)c(Cl)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cccc(C(C)C)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2c(C)cc(C)cc2C)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
C#CCN1CCN(Cc2ccc(C(=O)NC)cc2)CC1,test_scaffolds
C#CCN1CCN(Cc2ccc(C(=O)N(C)C)cc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)NCc2sccc2C)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(OC(F)F)cc2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cc(OC)ccc2OC)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(C)c(F)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(C)cc2C)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2oc(C)c(C)c2C#N)CC1,test_scaffolds
C#CCN1CCN(C2CCCN(c3cccc(F)c3)C2=O)CC1,test_scaffolds
C#CCN1CCN(CC(=O)N2CCCC2c2ccc(OC)cc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)NCc2ccc(CC)s2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2c(C)cc(C)cc2Cl)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cccc(C(=O)OC)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cc(Cl)ccc2C#N)CC1,test_scaffolds
C#CCN1CCN(Cc2cc(C#N)ccc2OC)CC1,test_scaffolds
C#CCN1CCN(Cc2ncc(-c3ccccc3)o2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cc(F)ccc2F)CC1,test_scaffolds
C#CCN1CCN(Cc2cc(Br)ccc2F)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cc(Cl)ccc2F)CC1,test_scaffolds
C#CCN1CCN(CC(=O)N(C)c2ccccc2)CC1,test_scaffolds
C#CCN1CCN(Cc2nnc(-c3ccc(Cl)cc3)o2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccccc2C#N)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cc(Cl)ccc2OC)CC1,test_scaffolds
C#CCN1CCN(Cc2cccc(F)c2F)CC1,test_scaffolds
C#CCN1CCN(C(C)c2ccc(C#N)cc2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(C#N)c(Cl)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)NCCCN2CCCC2=O)CC1,test_scaffolds
C#CCN1CCN(CC(=O)N(CCC#N)c2cc(C)cc(C)c2)CC1,test_scaffolds
C#CCN1CCN(C(C(=O)OC)c2ccc(F)cc2)CC1,test_scaffolds
C#CCN1CCN(C(C(N)=O)c2ccc(Br)cc2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)NC(C)c2ccc3ccccc3c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cc(C)ccc2OC)CC1,test_scaffolds
C#CCN1CCN(CC(=O)N(CCC(N)=O)c2ccc(F)cc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cccc(C(=O)NCC)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccccc2C(=O)NC(C)C)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccccc2OC)CC1,test_scaffolds
C#CCN1CCN(C(C)c2nnc(-c3cccc(Cl)c3)o2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cccc(C(=O)NC)c2)CC1,test_scaffolds
C#CCN1CCN(C(C(=O)OC)c2cccc(C#N)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)CC1,test_scaffolds
C#CCN1CCN(Cc2nnc(-c3cccc(C)c3)o2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cccc(C)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cccc(SC)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2oc(C)c(C)c2C#N)CC1,test_scaffolds
C#CCN1CCN(Cc2ccc(-n3ccnc3)cc2)CC1,test_scaffolds
C#CCN1CCN(C(C)c2nnc(-c3ccccc3)o2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccccc2C(C)C)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)N2CCCc3ccccc32)CC1,test_scaffolds
C#CCN1CCN(Cc2nc(C)c(-c3ccc(Cl)cc3)o2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)N(CCC#N)c2cccc(C)c2C)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccccc2S(C)(=O)=O)CC1,test_scaffolds
C#CCN1CCN(Cc2nc3cc(C(F)(F)F)ccc3o2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)NCCOC2CCCCC2C)CC1,test_scaffolds
C#CCN1CCN(C(C(=O)OC)c2cccc(C(=O)OC)c2)CC1,test_scaffolds
C#CCN1CCN(Cc2ccc(F)c(F)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccccc2SC(F)F)CC1,test_scaffolds
C#CCN1CCN(CC(=O)N(CCC#N)c2ccc(C)c(C)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
C#CCN1CCN(Cc2nc3ccc(F)cc3o2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cc(C)c(Cl)cc2OC)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cc(C)cc(C)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccccc2C)CC1,test_scaffolds
C#CCN1CCN(Cc2cccc(C(=O)NCC(C)C)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)c2cccc(Cl)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)N2c3ccccc3CCC2C)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(F)c(Cl)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cccc(Cl)c2Cl)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccccc2C(C)CC)CC1,test_scaffolds
C#CCN1CCN(Cc2nc(-c3cccnc3)no2)CC1,test_scaffolds
C#CCN1CCN(Cc2ncc(-c3ccccc3Cl)o2)CC1,test_scaffolds
C#CCN1CCN(Cc2cccc(SC(=O)N(C)C)c2)CC1,test_scaffolds
C#CCN1CCN(Cc2ccc(S(=O)(=O)C(F)F)cc2)CC1,test_scaffolds
C#CCN1CCN(Cc2cc(=O)n3nccc3[nH]2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccccc2C(=O)NC2CC2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccccc2SCC(N)=O)CC1,test_scaffolds
C#CCN1CCN(CC(=O)N(CCC#N)c2cccc(Cl)c2)CC1,test_scaffolds
C#CCN1CCN(Cc2ncc(-c3cccc(F)c3)o2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(Cl)c(Cl)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(C(C)C)cc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(F)cc2F)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(C(=O)OCC)cc2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cc(C)ccc2C)CC1,test_scaffolds
C#CCN1CCN(Cc2cccc(OC(F)F)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(OC)cc2)CC1,test_scaffolds
C#CCN1CCN(Cc2cc(Br)ccc2OC)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(SC(F)F)cc2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cccc(C#N)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(OC)c(OC)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccccc2Cl)CC1,test_scaffolds
C#CCN1CCN(CC(=O)N2CCN(C(=O)C3CC3)CC2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccccc2C(F)(F)F)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(C)cc2F)CC1,test_scaffolds
C#CCN1CCN(Cc2ccc(SC(=O)N(C)C)cc2)CC1,test_scaffolds
C#CCN1CCN(Cc2cccc(NC(=O)OC(C)(C)C)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(C(=O)OC)cc2)CC1,test_scaffolds
C#CCN1CCN(Cc2ccsc2C(=O)OC)CC1,test_scaffolds
C#CCN1CCN(Cc2cccc(C(=O)OC)c2)CC1,test_scaffolds
C#CCN1CCN(C(C(N)=O)c2ccc(F)cc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)NC(c2cccs2)C(C)(C)C)CC1,test_scaffolds
C#CCN1CCN(Cc2ncc(-c3ccc(Cl)cc3)o2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cc(OC)cc(OC)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)NC(C)c2cccs2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cc(F)ccc2F)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)N(CCC#N)c2ccc(F)cc2)CC1,test_scaffolds
C#CCN1CCN(Cc2ccccc2OCC(F)(F)F)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(Cl)cc2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(C(N)=O)cc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccccc2C)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cccc(Cl)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(F)c(F)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)N(CC=C)Cc2cccs2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cc(C(=O)OC)ccc2C)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cc(Cl)ccc2Cl)CC1,test_scaffolds
C#CCN1CCN(Cc2nc3cc(S(=O)(=O)CC)ccc3o2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(CC)cc2)CC1,test_scaffolds
C#CCN1CCN(Cc2ccc(C(=O)OC)cc2F)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccccc2SCC=C)CC1,test_scaffolds
C#CCN1CCN(C(C(=O)N(CC)CC)c2ccccc2)CC1,test_scaffolds
C#CCN1CCN(Cc2nnc(-c3ccc(C)cc3)o2)CC1,test_scaffolds
C#CCN1CCN(Cc2cccc(OCC(F)(F)F)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(C(=O)N(C)C)cc2)CC1,test_scaffolds
C#CCN1CCN(Cc2ccc(F)c(C#N)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cccc(NC(C)=O)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(F)cc2Cl)CC1,test_scaffolds
C#CCN1CCN(Cc2ccccc2C(C)(C)C#N)CC1,test_scaffolds
C#CCN1CCN(Cc2cc(F)ccc2C#N)CC1,test_scaffolds
C#CCN1CCN(Cc2ccc(F)cc2C#N)CC1,test_scaffolds
C#CCN1CCN(Cc2ccccc2N(C)C)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(OC)c(OC)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cc(Cl)ccc2C)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2c(Cl)cccc2Cl)CC1,test_scaffolds
C#CCN1CCN(Cc2ncc(-c3ccc(OC)cc3)o2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2nc3c(s2)CCCC3)CC1,test_scaffolds
C#CCN1CCN(C(C)c2ncc(-c3ccc(Cl)cc3)o2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cc(C(=O)OC)ccc2C)CC1,test_scaffolds
C#CCN1CCN(C(C)c2nc(-c3cccnc3)no2)CC1,test_scaffolds
C#CCN1CCN(Cc2nnc(-c3cccc(Cl)c3)o2)CC1,test_scaffolds
C#CCN1CCN(Cc2nnc(-c3ccc(C#N)cc3)o2)CC1,test_scaffolds
C#CCN1CCN(C(C(N)=O)c2ccc(C#N)cc2)CC1,test_scaffolds
C#CCN1CCN(C(C(=O)OC)c2ccccc2F)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2c(C)cc(C)cc2C)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(Cl)cc2Cl)CC1,test_scaffolds
C#CCN1CCN(Cc2ccc(SC)c(OC)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(Cl)cc2Cl)CC1,test_scaffolds
C#CCN1CCN(CC(=O)NC(C)c2ccc3ccccc3c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(CC)cc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cccc(C)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(C(F)(F)F)cc2)CC1,test_scaffolds
C#CCN1CCN(Cc2cc(F)ccc2F)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cccc(Cl)c2Cl)CC1,test_scaffolds
C#CCN1CCN(Cc2ccc(F)cc2F)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cc(C)c(Cl)cc2OC)CC1,test_scaffolds
C#CCN1CCN(CC(=O)N2CCCc3cc(OC)ccc32)CC1,test_scaffolds
C#CCN1CCN(CC(=O)N(CCC#N)c2ccccc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(C)cc2C)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2c(C)cccc2CC)CC1,test_scaffolds
C#CCN1CCN(C2CCCN(c3ccc(C)cc3)C2=O)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(F)c(F)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)N(c2ccccc2)C(C)C)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccccc2SC)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cc(C)ccc2OC)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccccc2OCC)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(OC)cc2OC)CC1,test_scaffolds
C#CCN1CCN(C(C(=O)OC)c2ccccc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cccc(C(=O)NC3CC3)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(OC(F)F)cc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)NCc2cccs2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cc(F)ccc2C)CC1,test_scaffolds
C#CCN1CCN(C2CCCN(c3ccccc3Cl)C2=O)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2c(CC)cccc2CC)CC1,test_scaffolds
C#CCN1CCN(Cc2ncc(-c3cccc(Cl)c3)o2)CC1,test_scaffolds
C#CCN1CCN(Cc2ccc(F)c(Br)c2)CC1,test_scaffolds
C#CCN1CCN(Cc2cccc(C(=O)N(C)C)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)c2nnc(-c3ccc(C)c(C)c3)o2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cccc(C(=O)N(C)C)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(C(C)(C)C)cc2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccccc2F)CC1,test_scaffolds
C#CCN1CCN(Cc2ccc(F)cc2Br)CC1,test_scaffolds
C#CCN1CCN(CC(=O)N2CCN(Cc3cccs3)CC2)CC1,test_scaffolds
C#CCN1CCN(C(CC)C(=O)Nc2ccc(OC)cc2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cc(Cl)ccc2C)CC1,test_scaffolds
C#CCN1CCN(C(C)c2cc(F)ccc2F)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cccc(C#N)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccccc2C(N)=O)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(C)cc2Cl)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(SC)cc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cccc(Cl)c2C)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cc(C)cc(C)c2)CC1,test_scaffolds
C#CCN1CCN(Cc2ccc(C(=O)OC(C)C)cc2)CC1,test_scaffolds
C#CCN1CCN(Cc2cnn(-c3ccccc3)n2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cc(OC)ccc2OC)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(C(F)(F)F)cc2)CC1,test_scaffolds
C#CCN1CCN(C2CCCN(c3ccccc3)C2=O)CC1,test_scaffolds
C#CCN1CCN(Cc2nnc(-c3ccccc3OC)o2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(Cl)cc2C)CC1,test_scaffolds
C#CCN1CCN(Cc2cc(F)cc(Br)c2)CC1,test_scaffolds
C#CCN1CCN(Cc2nc3cc(F)ccc3o2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cccc3ncccc23)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(C(C)(C)C)cc2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cccc(Cl)c2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(F)cc2F)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccccc2C(=O)OC)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2c(C)cccc2C(C)C)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccccc2OC(F)F)CC1,test_scaffolds
C#CCN1CCN(Cc2ncc(-c3ccc(F)cc3)o2)CC1,test_scaffolds
C#CCN1CCN(C(CC)c2ccc(F)cc2)CC1,test_scaffolds
C#CCN1CCN(Cc2nnc(-c3ccccc3C)o2)CC1,test_scaffolds
C#CCN1CCN(C(C)Cc2nc3ccccc3s2)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2ccc(C(C)=O)cc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccccc2C(C)(C)C)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cc(Cl)ccc2OC)CC1,test_scaffolds
C#CCN1CCN(Cc2cn3cc(Cl)cc(Cl)c3n2)CC1,test_scaffolds
C#CCN1CCN(C(C)c2nnc(-c3ccc(C)cc3)o2)CC1,test_scaffolds
C#CCN1CCN(Cc2ccc(C(=O)OC)c(F)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2c(C)cccc2Cl)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2cccc(NC(C)=O)c2)CC1,test_scaffolds
C#CCN1CCN(Cc2cc(F)ccc2Br)CC1,test_scaffolds
C#CCN1CCN(Cc2nnc(-c3ccccc3Cl)o2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)N(CC)c2ccccc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(C)c(Cl)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)NCCCC2CCCCC2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccccc2C(C)C)CC1,test_scaffolds
C#CCN1CCN(C(C)C(=O)Nc2cccc(Cl)c2C)CC1,test_scaffolds
C#CCN1CCN(C(C)c2ncc(-c3ccccc3)o2)CC1,test_scaffolds
C#CCN1CCN(C(C(=O)OC)c2cc(OC)cc(OC)c2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2ccc(NC(C)=O)cc2)CC1,test_scaffolds
C#CCN1CCN(CC(=O)Nc2c(C)cccc2C(C)C)CC1,test_scaffolds
C#CCN1CCN(Cc2ccc(Br)cc2F)CC1,test_scaffolds
NC(=O)c1ccc(OCC(=O)N2CCC(O)(C(F)(F)F)CC2)cc1,test_scaffolds
O=C(CC1CCCC1)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
CC(C)(Oc1ccc(F)cc1)C(=O)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
COc1ccc(OCC(=O)N2CCC(O)(C(F)(F)F)CC2)cc1,test_scaffolds
CCOc1ccc(OCC(=O)N2CCC(O)(C(F)(F)F)CC2)cc1,test_scaffolds
CSc1ccc(C(=O)N2CCC(O)(C(F)(F)F)CC2)o1,test_scaffolds
CCC(NC(=O)N1CCNC(=O)C1)c1ccccc1Br,test_scaffolds
CCC(NC(=O)c1ccnnc1C)c1cnn(CC)c1,test_scaffolds
CCC(NS(=O)(=O)CC(C)c1ccccc1)c1nc(C)cs1,test_scaffolds
CCC(NC(=O)N(C)Cc1cc(Cl)cn1C)c1noc(C)n1,test_scaffolds
CCC(NC(=O)N1CCC(Oc2cccnc2)C1)c1nccs1,test_scaffolds
CCC1(CC)C(OC)CC1N(C)C(=O)c1cc(C#N)cn1C,test_scaffolds
CCC1(CNC(=O)NCCC2CCN(C(C)=O)CC2)CCCC1,test_scaffolds
CCC1CCCCC1N(C)C(=O)Cc1ccon1,test_scaffolds
CCC1CN(C(C(N)=O)c2ccc(F)cc2)CCN1CC(C)O,test_scaffolds
CCC1CN(C(=O)NCCc2csc(C)n2)CCO1,test_scaffolds
CCC1CN(C(=O)NCc2ccc(-n3cncn3)nc2)CCO1,test_scaffolds
CCC1CN(S(=O)(=O)N2CCCCC2)CCO1,test_scaffolds
CCC1COCCN1C(=O)c1c[nH]c2ncccc12,test_scaffolds
CCCC(=O)N1CCCC1C(=O)NCC(O)c1ccsc1,test_scaffolds
COc1ccccc1OCC(=O)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(O)(C(F)(F)F)CC2)c(C)c1,test_scaffolds
Cc1ccc(OC(C)C(=O)N2CCC(O)(C(F)(F)F)CC2)cc1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
Cn1nc(C(C)(C)C)cc1C(=O)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
O=C(c1ccc2c(c1)CCC2)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
CCCC(NC(=O)NCc1nc(C)c(C)o1)c1ccc(F)cc1F,test_scaffolds
CCCC1(CNC(=O)C2CCCN(C(=O)C3CC3)C2)CC1,test_scaffolds
CCCC1(CNC(=O)C2CCCN2C(=O)c2ccco2)CCC1,test_scaffolds
CCCC1(C)CCCN(C(=O)c2cc(S(N)(=O)=O)c(C)o2)C1,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCC(O)(C(F)(F)F)CC2)o1,test_scaffolds
CCCc1cc(C(=O)N2CCC(O)(C(F)(F)F)CC2)[nH]n1,test_scaffolds
Cc1noc(C)c1C(C)C(=O)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
O=C(COc1ccccc1)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
O=C(C1CCCCC1)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
CC(=O)c1ccc(OCC(=O)N2CCC(O)(C(F)(F)F)CC2)cc1,test_scaffolds
O=C(C1CCCC(C(F)(F)F)C1)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
COc1ccc(OC(C)C(=O)N2CCC(O)(C(F)(F)F)CC2)cc1,test_scaffolds
Cc1ccccc1OCC(=O)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
NC(=O)c1cccc(OCC(=O)N2CCC(O)(C(F)(F)F)CC2)c1,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
O=C(COc1ccccc1Cl)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
O=C(C1CCC(F)(F)CC1)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
COc1cc(C)ccc1OCC(=O)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
Cc1cc(C(=O)N2CCC(O)(C(F)(F)F)CC2)oc1C,test_scaffolds
CC(C)(C(=O)N1CCC(O)(C(F)(F)F)CC1)C1CCCC1,test_scaffolds
O=C(COc1ccc(Cl)cc1)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
COC(=O)C1CC1C(=O)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
CCc1oc(C(=O)N2CCC(O)(C(F)(F)F)CC2)cc1C,test_scaffolds
CC(=O)c1cccc(OCC(=O)N2CCC(O)(C(F)(F)F)CC2)c1,test_scaffolds
COc1cccc(OCC(=O)N2CCC(O)(C(F)(F)F)CC2)c1,test_scaffolds
CC(C)(C)c1cc(C(=O)N2CCC(O)(C(F)(F)F)CC2)[nH]n1,test_scaffolds
N#CC1(C(=O)N2CCC(O)(C(F)(F)F)CC2)CCCCC1,test_scaffolds
O=C(c1occc1Br)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
CCCCCC(=O)N1CCC(c2nncn2C2CC2)CC1,test_scaffolds
CC(=O)N1CCC(C(=O)NCC(C)c2nc(-c3ccccc3)no2)C1,test_scaffolds
Cc1cc(C)c(C(=O)NCC(C)c2nc(-c3ccccc3)no2)[nH]1,test_scaffolds
CC(CNC(=O)CC1CCC1)c1nc(-c2ccccc2)no1,test_scaffolds
CC(=O)NC(C)(C)c1noc(C2(Cc3ccccc3)CCC2)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(Cn2cc(-c3ccccc3)nn2)n1,test_scaffolds
CC(=O)NC1CCCN(C(=O)CS(=O)c2ccc(F)c(F)c2)C1,test_scaffolds
CC(=O)NC1CCCN(C(=O)CS(=O)c2cccc(Cl)c2)C1,test_scaffolds
CC(=O)NC1CCCN(c2ccc3cccc(Br)c3n2)C1,test_scaffolds
CC(=O)NC1CCN(c2ccc3cccc(Br)c3n2)CC1,test_scaffolds
CC(=O)NCCC(=O)N1CCC(c2nc(C(C)(C)C)cs2)CC1,test_scaffolds
CCCCN1CCc2ccc(NC(=O)NC3C=CC(CO)C3)cc21,test_scaffolds
CCCCNC(=O)C(C#N)c1ccc2ccccc2n1,test_scaffolds
CCCCc1cc(NC(=O)c2[nH]nc(C3CC3)c2Cl)[nH]n1,test_scaffolds
CCCCc1nc(COc2cccc(F)c2C#N)no1,test_scaffolds
CC(CNC(=O)CN1CCCCC1=O)c1nc(-c2ccccc2)no1,test_scaffolds
CC(CNC(=O)c1cc(C(N)=O)c[nH]1)c1nc(-c2ccccc2)no1,test_scaffolds
Cc1nc(C)c(C(=O)NCC(C)c2nc(-c3ccccc3)no2)o1,test_scaffolds
CC(CNC(=O)CCC1CCC1)c1nc(-c2ccccc2)no1,test_scaffolds
CC(CNC(=O)c1cc(Cl)c[nH]1)c1nc(-c2ccccc2)no1,test_scaffolds
CC(CNC(=O)c1n[nH]c2c1CCC2)c1nc(-c2ccccc2)no1,test_scaffolds
CCC(C)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
COc1ccccc1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
Cc1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)cc1,test_scaffolds
COc1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)cc1OC,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1cccc(F)c1,test_scaffolds
N#Cc1cccc(C(=O)NCc2ccnc(OC3CCC3)c2)c1,test_scaffolds
COc1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)c(F)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccccc1F,test_scaffolds
C=CCCC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
COc1cc(C(=O)NCc2ccnc(OC3CCC3)c2)ccc1C,test_scaffolds
Cc1occc1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCC(=O)NCC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccc(F)cc1O,test_scaffolds
COCc1ccccc1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1cc(-c2ccccc2)no1,test_scaffolds
CCC(=O)N1CCCCC1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCOC(C)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)Nc1cccc(C(=O)NCc2ccnc(OC3CCC3)c2)c1,test_scaffolds
CCNc1ncc(C(=O)NCc2ccnc(OC3CCC3)c2)s1,test_scaffolds
CC(C)(C)c1ncc(C(=O)NCc2ccnc(OC3CCC3)c2)s1,test_scaffolds
Cc1cc(C(=O)NCc2ccnc(OC3CCC3)c2)c(Cl)cc1F,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccccc1Cl,test_scaffolds
CCOCC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccc(F)cc1F,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccccc1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)cc1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1c(F)cc(F)cc1F,test_scaffolds
Cc1cc(C(=O)NCc2ccnc(OC3CCC3)c2)ccc1F,test_scaffolds
COCc1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)cc1,test_scaffolds
COC(=O)c1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)cc1,test_scaffolds
Cc1cc(C(=O)NCc2ccnc(OC3CCC3)c2)c(C)o1,test_scaffolds
COc1ccc(F)cc1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccc(OC(F)F)cc1,test_scaffolds
COCC(C)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCc1ccccc1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
COCc1nc(C)c(C(=O)NCc2ccnc(OC3CCC3)c2)s1,test_scaffolds
CC(C)(C)CC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)CC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1c(F)cccc1F,test_scaffolds
COc1cccc(OC)c1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CN(C)c1cccc(C(=O)NCc2ccnc(OC3CCC3)c2)c1,test_scaffolds
Cc1ccccc1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1cc(F)ccc1F,test_scaffolds
COc1cccc(C(=O)NCc2ccnc(OC3CCC3)c2)c1O,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1cc(Cl)ccc1F,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccoc1,test_scaffolds
COCc1cccc(C(=O)NCc2ccnc(OC3CCC3)c2)c1,test_scaffolds
CC(=O)N(C)CC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1cccc(OC(F)F)c1,test_scaffolds
CCOc1cccc(C(=O)NCc2ccnc(OC3CCC3)c2)c1,test_scaffolds
CCN(C)c1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)cc1,test_scaffolds
CC(C)C(C)CC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(Cc1ccn[nH]1)NCc1ccnc(OC2CCC2)c1,test_scaffolds
C#CCOc1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)cc1,test_scaffolds
CCCc1ncc(C(=O)NCc2ccnc(OC3CCC3)c2)s1,test_scaffolds
Cc1ccc(CCC(=O)NCc2ccnc(OC3CCC3)c2)o1,test_scaffolds
CC(C)(C)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccc(F)cc1Cl,test_scaffolds
CCOc1ccccc1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
COc1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)cc1,test_scaffolds
Cc1cccc(C(=O)NCc2ccnc(OC3CCC3)c2)c1C,test_scaffolds
CCCC(C)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1cc(F)cc(F)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1cc(F)ccc1O,test_scaffolds
CC(=O)Nc1cccc(C(=O)NCc2ccnc(OC3CCC3)c2)c1,test_scaffolds
Cc1ccc(F)c(C(=O)NCc2ccnc(OC3CCC3)c2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1cccc(F)c1F,test_scaffolds
COc1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)c(C)c1,test_scaffolds
COC(=O)c1cccc(C(=O)NCc2ccnc(OC3CCC3)c2)c1,test_scaffolds
Cc1ccc(F)cc1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CS(=O)c1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)cc1,test_scaffolds
Cc1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)c(=O)[nH]1,test_scaffolds
N#Cc1ccccc1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
Cc1ccc(CC(=O)NCc2ccnc(OC3CCC3)c2)s1,test_scaffolds
Cc1ccc(C2CC2C(=O)NCc2ccnc(OC3CCC3)c2)s1,test_scaffolds
N#Cc1cc(F)c(C(=O)NCc2ccnc(OC3CCC3)c2)c(F)c1,test_scaffolds
CC(C)c1ncc(C(=O)NCc2ccnc(OC3CCC3)c2)s1,test_scaffolds
Cc1cc(CC(=O)NCc2ccnc(OC3CCC3)c2)n[nH]1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1cccc(Cl)c1F,test_scaffolds
COc1cc(C(=O)NCc2ccnc(OC3CCC3)c2)ccc1Cl,test_scaffolds
O=C(Cc1cn2ccccc2n1)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCCCC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)C1COc2ccccc2O1,test_scaffolds
CC(=O)c1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)cc1,test_scaffolds
Cc1ncsc1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CSc1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)cc1,test_scaffolds
COc1cccc(C(=O)NCc2ccnc(OC3CCC3)c2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1cccc(Cl)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1c(O)cc(F)cc1F,test_scaffolds
CCc1ncc(C(=O)NCc2ccnc(OC3CCC3)c2)s1,test_scaffolds
CC(CC(=O)NCc1ccnc(OC2CCC2)c1)C(C)(C)C,test_scaffolds
COc1ccc(F)c(C(=O)NCc2ccnc(OC3CCC3)c2)c1F,test_scaffolds
CC(C)(C)c1ncsc1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
Cc1cc(F)ccc1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
Cc1cccc(C(=O)NCc2ccnc(OC3CCC3)c2)c1Cl,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccc(Cl)cc1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccccc1O,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1c(F)cccc1Cl,test_scaffolds
CC(=O)NCC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
COc1cccc(C(=O)NCc2ccnc(OC3CCC3)c2)c1OC,test_scaffolds
COCC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
Cc1cccc(C(=O)NCc2ccnc(OC3CCC3)c2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccc(O)c(Cl)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccc(Cl)cc1F,test_scaffolds
NC(=O)NCCC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
COc1cc(OC)cc(C(=O)NCc2ccnc(OC3CCC3)c2)c1,test_scaffolds
Cc1nc(C)c(C(=O)NCc2ccnc(OC3CCC3)c2)s1,test_scaffolds
CC(=O)NC(C(=O)NCc1ccnc(OC2CCC2)c1)C(C)C,test_scaffolds
CSc1ccc(C)c(C(=O)NCc2ccnc(OC3CCC3)c2)c1,test_scaffolds
Cc1noc2ncc(C(=O)NCc3ccnc(OC4CCC4)c3)cc12,test_scaffolds
Cc1oc(C)c(C(=O)NCc2ccnc(OC3CCC3)c2)c1C,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccc(-n2ccnc2)nc1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccccc1OC(F)F,test_scaffolds
O=C(CCC1CCCOC1)NCc1ccnc(OC2CCC2)c1,test_scaffolds
Cc1cc(C#N)ccc1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccn2ccnc2c1,test_scaffolds
Cc1ccsc1C1CC1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccc(F)cc1,test_scaffolds
N#Cc1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)cc1,test_scaffolds
CCOc1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)NCc2ccnc(OC3CCC3)c2)c1,test_scaffolds
COc1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)c(O)c1,test_scaffolds
CC(=O)NC(C)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccc2cc[nH]c2c1,test_scaffolds
CC(C)(C)C(=O)NCC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
Cc1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)cc1F,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccc[nH]c1=O,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1cccc2c1OCCO2,test_scaffolds
CCC(C)(C)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)c1cccc(C(=O)NCc2ccnc(OC3CCC3)c2)c1,test_scaffolds
CC(C(=O)NCc1ccnc(OC2CCC2)c1)c1cccs1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccc(F)c(F)c1F,test_scaffolds
Cc1cc(F)c(C(=O)NCc2ccnc(OC3CCC3)c2)cc1F,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1cc(F)c(F)cc1F,test_scaffolds
CCc1ncsc1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCC(CC)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
COc1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)c(OC)c1,test_scaffolds
CN(C)c1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)cc1,test_scaffolds
Cc1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)c(C)c1,test_scaffolds
COc1ccc(OC)c(C(=O)NCc2ccnc(OC3CCC3)c2)c1,test_scaffolds
CC(C)CCC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
COc1ccc(O)c(C(=O)NCc2ccnc(OC3CCC3)c2)c1,test_scaffolds
CC(NC(=O)C(C)(C)C)C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
COc1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)cc1F,test_scaffolds
COCCC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)(C)CCC(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CCOc1c(F)cccc1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
Cc1cc(C(=O)NCc2ccnc(OC3CCC3)c2)c(F)cc1F,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)C1C2CCCC21,test_scaffolds
COCc1cc(C(=O)NCc2ccnc(OC3CCC3)c2)ccc1F,test_scaffolds
CN(C)c1ccc(C(=O)NCc2ccnc(OC3CCC3)c2)c(F)c1,test_scaffolds
CCCNC(=O)C(C)N1CCN(C(C)c2cccc(F)c2)CC1,test_scaffolds
COc1ccccc1C(NC(=O)c1nccnc1N)c1ccccn1,test_scaffolds
COc1ccccc1C(NC(=O)c1c[nH]c(C)cc1=O)c1ccccn1,test_scaffolds
CCc1nc(C(=O)NC(c2ccccn2)c2ccccc2OC)c[nH]1,test_scaffolds
COc1ccccc1C(NC(=O)c1cc[nH]c(=O)c1)c1ccccn1,test_scaffolds
COc1ccccc1C(NC(=O)CCc1ccncc1)c1ccccn1,test_scaffolds
CCc1cc(C(=O)Nc2ccn(-c3ncccc3Cl)n2)[nH]n1,test_scaffolds
O=C(CCc1nc[nH]n1)Nc1ccn(-c2ncccc2Cl)n1,test_scaffolds
O=C(Nc1ccn(-c2ncccc2Cl)n1)c1n[nH]c2ccccc12,test_scaffolds
CCCc1cc(C(=O)Nc2ccn(-c3ncccc3Cl)n2)[nH]n1,test_scaffolds
Cc1cc(C(=O)Nc2ccn(-c3ncccc3Cl)n2)[nH]n1,test_scaffolds
CC(C)Cc1cc(C(=O)Nc2ccn(-c3ncccc3Cl)n2)[nH]n1,test_scaffolds
CC(C)(C)c1cc(C(=O)Nc2ccn(-c3ncccc3Cl)n2)[nH]n1,test_scaffolds
CCCNC(=O)Nc1cccc(OCc2nnc(-c3ccco3)o2)c1,test_scaffolds
CCCNc1ccc(C#N)cc1NC(=O)c1nccn2ccnc12,test_scaffolds
CCCOC1CCCN(C(=O)c2cnn(C(C)CC)c2C2CC2)C1,test_scaffolds
CCCOc1cc(F)ccc1NC(=O)NCc1nc(C)c(C)o1,test_scaffolds
CCCS(=O)(=O)N1CCC(Nc2nnc(C(C)(C)C)s2)CC1,test_scaffolds
CCCc1noc(Cn2nnc3c(cnn3-c3ccccc3)c2=O)n1,test_scaffolds
CCCc1nn(CC(=O)NCc2ccco2)c(=O)o1,test_scaffolds
CCCc1nn(Cc2ncc(-c3ccccc3)o2)c(=O)o1,test_scaffolds
CCCn1nc(C)c(C(=O)Nc2ccc(SCC)nc2)c1C,test_scaffolds
CCN(C(=O)Nc1cccc2cccnc12)C(C)C,test_scaffolds
CCN(C)C(C(=O)NCc1ccc(Cl)cc1)c1ccccc1,test_scaffolds
CCN(C)c1ccccc1NC(=O)NC1CC=CC1,test_scaffolds
CCN(C(=O)Cn1cc(Br)c(=O)[nH]c1=O)C1CC1,test_scaffolds
CC(=O)NCCCNc1ccc2cc(Br)ccc2n1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)NCc2ncc(C(C)(C)C)o2)c1,test_scaffolds
Cc1csc(C(C#N)C(=O)c2cnc(C3CCCO3)s2)n1,test_scaffolds
N#CC(C(=O)c1cnc(C2CCCO2)s1)c1nc2ccccc2[nH]1,test_scaffolds
COCCc1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)cc1,test_scaffolds
COCCc1ccc(OC(=O)c2scnc2C2CC2)cc1,test_scaffolds
Cc1cc(C)nc(C(C#N)C(=O)c2scnc2C2CC2)n1,test_scaffolds
O=C(c1ccc(-n2ccnn2)cc1)N1CCCS1(=O)=O,test_scaffolds
COC(=O)Nc1ccc(OC(=O)c2scnc2C2CC2)cc1,test_scaffolds
O=C(OCCc1nc2ccccc2s1)c1scnc1C1CC1,test_scaffolds
CN(C)C(=O)CCOC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CN(C)C(=O)CCOC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(OC(=O)c1scnc1C1CC1)c1cnc2ccccc2c1,test_scaffolds
CC(Cc1ccccc1)OC(=O)c1cnc(C2CCCO2)s1,test_scaffolds
O=C(OC1CCCC(C(F)(F)F)C1)c1cnc(C2CCCO2)s1,test_scaffolds
CC(C)C(OC(=O)c1cnc(C2CCCO2)s1)c1ccccn1,test_scaffolds
O=C(OCCNc1ncccn1)c1cnc(C2CCCO2)s1,test_scaffolds
Cc1ncsc1COC(=O)CN(C)Cc1ccccc1,test_scaffolds
C#CCC(OC(=O)c1cnc(C2CCCO2)s1)c1ccccn1,test_scaffolds
COc1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)c(C(C)=O)c1,test_scaffolds
COc1ccc(OC(=O)c2scnc2C2CC2)c(C(C)=O)c1,test_scaffolds
COc1ccc(CC(C)OC(=O)c2cnc(C3CCCO3)s2)cc1,test_scaffolds
CN(C(N)=O)c1ccc(OC(=O)c2ccc(-n3ccnn3)cc2)cc1,test_scaffolds
CN(C(N)=O)c1ccc(OC(=O)c2scnc2C2CC2)cc1,test_scaffolds
CCN(CC1CC1)C(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
CCN(CC1CCCO1)C(=O)N1CCSc2ncccc21,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)C1CCN(C(N)=O)CC1,test_scaffolds
CCN(Cc1c(F)cccc1F)S(=O)(=O)CCC1CCCO1,test_scaffolds
CCN(Cc1ccc2c(c1)OCCO2)C(=O)C1CCC(=O)N1,test_scaffolds
CCN(Cc1cccc2c1OCO2)C(=O)C1CNC(=O)N1,test_scaffolds
CCN(Cc1ccccc1)S(=O)(=O)N1CCC2(CCOC2)C1,test_scaffolds
CC(C(=O)OCCCn1ccccc1=O)N1CCc2ccccc2C1,test_scaffolds
CCN(Cc1ccoc1)C(=O)Nc1ccccc1Cn1cncn1,test_scaffolds
O=C(OCCc1cccnc1)c1cccc(-c2ccoc2)c1,test_scaffolds
CCN(C(=O)NC(C)C1CCCO1)c1cccc(C)c1,test_scaffolds
O=C(OCCc1c[nH]c2ccccc12)c1scnc1C1CC1,test_scaffolds
O=C(OCc1ccc2[nH]nnc2c1)c1cnc(C2CCCO2)s1,test_scaffolds
CC(OC(=O)c1cnc(C2CCCO2)s1)c1ccccn1,test_scaffolds
N#CC1CCCCC1OC(=O)c1cnc(C2CCCO2)s1,test_scaffolds
CN(c1nc(CN2CCC(O)(C(F)(F)F)CC2)cs1)C1CC1,test_scaffolds
COC(=O)Cc1cccc(OC(=O)c2ccc(-n3ccnn3)cc2)c1,test_scaffolds
COC(=O)Cc1cccc(OC(=O)c2scnc2C2CC2)c1,test_scaffolds
CCNC(=O)NCCOC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCNC(=O)NCCOC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(OCCc1ccc(F)cc1)c1cnc(C2CCCO2)s1,test_scaffolds
COCC(=O)Nc1ccc(OC(=O)c2scnc2C2CC2)cc1,test_scaffolds
NC(=O)N1CCCC1COC(=O)c1scnc1C1CC1,test_scaffolds
CCOc1ccc(F)c(C(=O)OCC2CCCN2C(N)=O)c1F,test_scaffolds
CNC(=O)COc1ccc(OC(=O)c2scnc2C2CC2)cc1,test_scaffolds
NC(=O)NCCCOC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
NC(=O)NCCCOC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(CCSc1ccccc1Cl)N1CCOCC1C1CC1,test_scaffolds
NC(=O)C1CCC(C(=O)N2CCOCC2C2CC2)CC1,test_scaffolds
O=C(c1ccc(Cn2cccn2)cc1)N1CCOCC1C1CC1,test_scaffolds
O=C(NCCCC(=O)N1CCOCC1C1CC1)c1cccs1,test_scaffolds
Cn1cnc2c1c(=O)n(CC(=O)N1CCOCC1C1CC1)c(=O)n2C,test_scaffolds
O=C1CCCN1c1cccc(OCC(=O)N2CCOCC2C2CC2)c1,test_scaffolds
CCc1nc(CC(=O)N2CCOCC2C2CC2)cs1,test_scaffolds
COC(=O)NCCOC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
COC(=O)NCCOC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COc1ccc(C(=O)N2CCOCC2C2CC2)cc1-c1ccccc1,test_scaffolds
O=C(c1cnc(-c2ccsc2)s1)N1CCOCC1C1CC1,test_scaffolds
O=C1NCCN1c1cc(C(=O)N2CCOCC2C2CC2)ccc1Cl,test_scaffolds
O=C(CCc1ncn[nH]1)N1CCOCC1C1CC1,test_scaffolds
CC1(C)CC(=O)c2cc(C(=O)N3CCOCC3C3CC3)c(=O)[nH]c2C1,test_scaffolds
COc1cc(CN(CC(O)c2ccccc2Cl)C2CC2)ccc1O,test_scaffolds
Cc1c(C(=O)N2CCOCC2C2CC2)cnn1CCC(C)C,test_scaffolds
Cc1nc(CC(=O)N2CCOCC2C2CC2)cs1,test_scaffolds
O=C(c1cnc2sccn2c1=O)N1CCOCC1C1CC1,test_scaffolds
CC1CC1C(=O)Nc1cccc(C(=O)N2CCOCC2C2CC2)c1,test_scaffolds
O=C(Nc1cccc(C(=O)N2CCOCC2C2CC2)c1)C1CC1,test_scaffolds
CC(C)(C)n1cc(C(=O)N2CCOCC2C2CC2)cn1,test_scaffolds
O=C(c1cnc(-c2ccccc2)nc1)N1CCOCC1C1CC1,test_scaffolds
CC1(C)C2OCCCC2C1OC(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(c1[nH]ncc1Br)N1CCOCC1C1CC1,test_scaffolds
O=C(c1cnn(-c2ccc(F)cc2)n1)N1CCOCC1C1CC1,test_scaffolds
CC(C)c1cc(C(=O)N2CCOCC2C2CC2)n(C)n1,test_scaffolds
O=C(CCc1nc(C2CCCC2)no1)N1CCOCC1C1CC1,test_scaffolds
Cc1nc(-c2ccccc2)ncc1C(=O)N1CCOCC1C1CC1,test_scaffolds
O=C(c1cc(Oc2ccccc2)ccn1)N1CCOCC1C1CC1,test_scaffolds
O=C(c1cnc(C2CCCO2)s1)N1CCOCC1C1CC1,test_scaffolds
O=C(CCSc1ccc(F)cc1)N1CCOCC1C1CC1,test_scaffolds
O=C(c1cccc(OCc2ccccc2)c1)N1CCOCC1C1CC1,test_scaffolds
Cc1nc(-c2ccsc2)sc1C(=O)N1CCOCC1C1CC1,test_scaffolds
CC1CC(C)CC(OC(=O)c2cnc(C3CCCO3)s2)C1,test_scaffolds
O=C(c1cccs1)N1CCCC(C(=O)N2CCOCC2C2CC2)C1,test_scaffolds
CC(C)C(=O)Nc1nc(CC(=O)N2CCOCC2C2CC2)cs1,test_scaffolds
CC1CCC(C(=O)N2CCOCC2C2CC2)CC1,test_scaffolds
O=C(OCc1ccsc1)c1scnc1C1CC1,test_scaffolds
CC(C(=O)OCc1ccsc1)N1CCc2ccccc2C1,test_scaffolds
O=C(N1CCCC1)N1CCC(C(=O)N2CCOCC2C2CC2)CC1,test_scaffolds
Cn1cc(-c2nc(C(=O)N3CCOCC3C3CC3)cs2)cn1,test_scaffolds
O=C(c1nc(-c2ccccc2)oc1C1CC1)N1CCOCC1C1CC1,test_scaffolds
O=C1NCCN1c1ccc(F)c(C(=O)N2CCOCC2C2CC2)c1,test_scaffolds
Cc1sc(=O)n(CCC(=O)N2CCOCC2C2CC2)c1C,test_scaffolds
Cc1nnc(-c2cccc(C(=O)N3CCOCC3C3CC3)c2)o1,test_scaffolds
Cc1nn(C)c(C)c1OCC(=O)N1CCOCC1C1CC1,test_scaffolds
Cc1nn(-c2cccc(Cl)c2)nc1C(=O)N1CCOCC1C1CC1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)N1CCOCC1C1CC1,test_scaffolds
Cc1cc2nc(C)c(CCC(=O)N3CCOCC3C3CC3)c(C)n2n1,test_scaffolds
CCCc1cc(C(=O)N2CCOCC2C2CC2)[nH]n1,test_scaffolds
Cc1ccc(C(=O)N2CCOCC2C2CC2)c(=O)[nH]1,test_scaffolds
O=C(NCC(=O)N1CCOCC1C1CC1)C1CCCC1,test_scaffolds
O=C(CC1CCc2ccccc21)N1CCOCC1C1CC1,test_scaffolds
CCOC(C)c1nc(CC(=O)N2CCOCC2C2CC2)cs1,test_scaffolds
O=C(CCC=Cc1ccccc1)N1CCOCC1C1CC1,test_scaffolds
CC(C)(C)OC(=O)N1CC(CC(=O)N2CCOCC2C2CC2)C1,test_scaffolds
CC1(C)CCC(C(=O)N2CCOCC2C2CC2)CC1,test_scaffolds
CCC(CC)n1ncc(C(=O)N2CCOCC2C2CC2)c1C,test_scaffolds
CC1CCCC(C(=O)N2CCOCC2C2CC2)C1,test_scaffolds
O=C(C1CCCC(C(F)(F)F)C1)N1CCOCC1C1CC1,test_scaffolds
Cc1csc(=O)n1CCC(=O)N1CCOCC1C1CC1,test_scaffolds
O=C1NCCN1c1ccc(C(=O)N2CCOCC2C2CC2)cc1,test_scaffolds
CN(CC(=O)N1CCOCC1C1CC1)S(=O)(=O)c1ccccc1,test_scaffolds
CC(C)c1nc(CC(=O)N2CCOCC2C2CC2)cs1,test_scaffolds
O=C(CC1CCCC1)NCC(=O)N1CCOCC1C1CC1,test_scaffolds
Cc1ccc(=O)n(CC(=O)N2CCOCC2C2CC2)n1,test_scaffolds
CC1CCN(c2ccc(C(=O)N3CCOCC3C3CC3)cn2)CC1,test_scaffolds
Cc1cc(C)n(Cc2ccc(C(=O)N3CCOCC3C3CC3)cc2)n1,test_scaffolds
O=C(COc1ccc2c(c1)CCCC2)N1CCOCC1C1CC1,test_scaffolds
O=C(c1ccc(Oc2ccccc2)cc1)N1CCOCC1C1CC1,test_scaffolds
O=C(c1ccccc1)N1CCC(C(=O)N2CCOCC2C2CC2)CC1,test_scaffolds
O=C(C1CCC(F)(F)CC1)N1CCOCC1C1CC1,test_scaffolds
O=C(Cc1ccccc1)NCCC(=O)N1CCOCC1C1CC1,test_scaffolds
CC(NS(=O)(=O)c1ccccc1)C(=O)N1CCOCC1C1CC1,test_scaffolds
O=C(Cc1csc(-c2cccnc2)n1)N1CCOCC1C1CC1,test_scaffolds
O=C(CCc1nnc(-c2ccsc2)o1)N1CCOCC1C1CC1,test_scaffolds
CC(C)(C)c1nc(CC(=O)N2CCOCC2C2CC2)cs1,test_scaffolds
O=C(Nc1ccc(CC(=O)N2CCOCC2C2CC2)cc1)C1CC1,test_scaffolds
Cc1ccc(Nc2cccc(C(=O)N3CCOCC3C3CC3)c2)nn1,test_scaffolds
CC(C)c1n[nH]c(C(=O)N2CCOCC2C2CC2)c1Br,test_scaffolds
CCN1CCN(S(=O)(=O)c2c(C)noc2C)c2ccccc21,test_scaffolds
CCN1CCOCC1C(=O)NCCc1cccc(Cl)c1,test_scaffolds
CCNC(=O)CNC(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
CCNC(=O)c1ccc(NC(=O)N2CC=C(C(F)(F)F)CC2)cc1,test_scaffolds
CCNC(=O)c1ccc(N2CCC(c3ccc(O)cc3)CC2)nc1,test_scaffolds
CCNC(=O)c1ccc(NC(C)c2ccc(-n3cncn3)cc2)nc1,test_scaffolds
Cn1c(=O)c2c(ncn2CC(=O)N2CCOCC2C2CC2)n(C)c1=O,test_scaffolds
O=C1CSc2ccc(C(=O)N3CCOCC3C3CC3)cc2N1,test_scaffolds
CC1Sc2ccc(C(=O)N3CCOCC3C3CC3)cc2NC1=O,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCOCC2C2CC2)[nH]n1,test_scaffolds
CCNc1nc(C(=O)NCc2cc(=O)[nH]c3ccccc23)cs1,test_scaffolds
O=C(c1cnn(-c2ccccc2)n1)N1CCOCC1C1CC1,test_scaffolds
O=C(CCCc1ncc(-c2ccccc2)o1)N1CCOCC1C1CC1,test_scaffolds
CC(OCC1CC1)C(=O)N1CCOCC1C1CC1,test_scaffolds
O=C(c1cc2c([nH]c1=O)CCCC2)N1CCOCC1C1CC1,test_scaffolds
O=C(c1cccc(-n2cncn2)c1)N1CCOCC1C1CC1,test_scaffolds
O=C1NCCN1c1ccc(Cl)c(C(=O)N2CCOCC2C2CC2)c1,test_scaffolds
CC(CSc1ccc(F)cc1)C(=O)N1CCOCC1C1CC1,test_scaffolds
Cc1cn2c(CCC(=O)N3CCOCC3C3CC3)csc2n1,test_scaffolds
O=C(c1cccc2ncccc12)N1CCOCC1C1CC1,test_scaffolds
O=C(NCC(=O)N1CCOCC1C1CC1)c1ccsc1,test_scaffolds
O=C(CCSc1ccc(Cl)cc1)N1CCOCC1C1CC1,test_scaffolds
O=C(CCSc1ccccc1F)N1CCOCC1C1CC1,test_scaffolds
O=C(NCCC(=O)N1CCOCC1C1CC1)c1ccco1,test_scaffolds
Cn1ncc2c(=O)n(CC(=O)N3CCOCC3C3CC3)cnc21,test_scaffolds
CC(C)(C)c1cc(C(=O)N2CCOCC2C2CC2)[nH]n1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)N3CCOCC3C3CC3)s2)o1,test_scaffolds
COC(C)CCOC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
Cc1nc2cc(O)nn2c(C)c1CCC(=O)N1CCOCC1C1CC1,test_scaffolds
CC(C)n1nccc1C(=O)N1CCOCC1C1CC1,test_scaffolds
COc1ccc(C(=O)N2CCOCC2C2CC2)nn1,test_scaffolds
O=C(OC1(C2CC2)CC1)c1cnc(C2CCCO2)s1,test_scaffolds
CCOC(=O)C(C)OC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C1CC(C(=O)N2CCOCC2C2CC2)CCN1,test_scaffolds
CCCCn1ncc(C(=O)N2CCOCC2C2CC2)c1C,test_scaffolds
CCC(CC)n1nccc1C(=O)N1CCOCC1C1CC1,test_scaffolds
COc1ccnc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1,test_scaffolds
COc1ccnc(NC(=O)CCn2nnc3ccccc3c2=O)c1,test_scaffolds
COc1ccnc(NC(=O)c2cc3ccc(F)cc3nc2C)c1,test_scaffolds
NC(=O)CCCOC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
NC(=O)CCCOC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COc1ccnc(NC(=O)Cc2cc3ccccc3[nH]c2=O)c1,test_scaffolds
COc1ccnc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c1,test_scaffolds
CCc1nc(CC(=O)Nc2cc(OC)ccn2)cs1,test_scaffolds
CN(CCOC(=O)c1cnc(C2CCCO2)s1)c1ccccc1,test_scaffolds
CC(C)c1csc(C(C#N)C(=O)c2cnc(C3CCCO3)s2)n1,test_scaffolds
COc1ccnc(NC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)c1,test_scaffolds
COc1ccnc(NC(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)c1,test_scaffolds
COc1ccnc(NC(=O)CCc2nnc(C3CCCC3)o2)c1,test_scaffolds
COc1ccnc(NC(=O)CCC(C)c2ccccc2)c1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)N2CCC(C3CCOCC3)C2)cc1,test_scaffolds
COc1ccnc(NC(=O)Cc2csc(C)n2)c1,test_scaffolds
COc1ccnc(NC(=O)Cc2cn3ccsc3n2)c1,test_scaffolds
COc1ccnc(NC(=O)c2cnc3sccn3c2=O)c1,test_scaffolds
COc1ccnc(NC(=O)Cn2c(=O)[nH]c3ccccc32)c1,test_scaffolds
NC(=O)OCCOC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
NC(=O)OCCOC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COc1ccnc(NC(=O)c2ccc(OC3CCCC3)cc2)c1,test_scaffolds
COc1ccnc(NC(=O)CCCc2ccc(C)cc2)c1,test_scaffolds
COc1ccnc(NC(=O)c2nn(-c3ccc(C)cc3)c3c2CCC3)c1,test_scaffolds
COc1ccnc(NC(=O)CCn2cnc3ccccc3c2=O)c1,test_scaffolds
CCOc1ccc(F)c(C(=O)OCCC2CCCO2)c1F,test_scaffolds
COc1ccnc(NC(=O)C(C)OCc2ccccc2)c1,test_scaffolds
COc1ccnc(NC(=O)c2cnc(-c3ncccn3)s2)c1,test_scaffolds
COc1ccnc(NC(=O)CCC2CCOCC2)c1,test_scaffolds
CC(OC(=O)c1scnc1C1CC1)C1CCOC1,test_scaffolds
COc1ccnc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)c1,test_scaffolds
COc1ccnc(NC(=O)c2ccc(F)c(COCC3CC3)c2)c1,test_scaffolds
COc1ccnc(NC(=O)C(C)(C)CC2CCOCC2)c1,test_scaffolds
COc1ccnc(NC(=O)c2ccc(OC)c(-c3ccccn3)c2)c1,test_scaffolds
COc1ccnc(NC(=O)c2ccc(N3CCCC3=O)cc2)c1,test_scaffolds
COc1ccnc(NC(=O)c2cc3ccc(OC)cc3nc2C)c1,test_scaffolds
COc1ccnc(NC(=O)c2cc3cc(C)ccc3nc2C)c1,test_scaffolds
CC(Cn1cccn1)OC(=O)c1cnc(C2CCCO2)s1,test_scaffolds
COc1ccnc(NC(=O)Cc2csc(NC(=O)C(C)C)n2)c1,test_scaffolds
COc1ccnc(NC(=O)c2ccn(C)c(=O)c2)c1,test_scaffolds
COc1ccnc(NC(=O)c2ccc(OC3CCCC3)c(OC)c2)c1,test_scaffolds
CCC(C#N)OC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COc1ccnc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1,test_scaffolds
COc1ccnc(NC(=O)C(OC2CCCC2)c2ccccc2)c1,test_scaffolds
COc1ccnc(NC(=O)c2cc(N3CCNC3=O)ccc2F)c1,test_scaffolds
COc1ccnc(NC(=O)C(C)CCc2cccc(F)c2)c1,test_scaffolds
COc1ccnc(NC(=O)c2cc(N3CCNC3=O)c(F)cc2F)c1,test_scaffolds
O=C(OCC1CC(=O)N(C2CC2)C1)c1scnc1C1CC1,test_scaffolds
CC(C(=O)OCC1CC(=O)N(C2CC2)C1)N1CCc2ccccc2C1,test_scaffolds
COc1ccnc(NC(=O)c2cc(-c3ccccc3)c(C)[nH]c2=O)c1,test_scaffolds
COc1ccnc(NC(=O)c2cc(-c3cccnc3)on2)c1,test_scaffolds
COc1ccnc(NC(=O)Cn2c(=O)oc3ccccc32)c1,test_scaffolds
COc1ccnc(NC(=O)c2csc(-c3ccsc3)n2)c1,test_scaffolds
COC1CCC(OC(=O)c2cnc(C3CCCO3)s2)CC1,test_scaffolds
COc1ccnc(NC(=O)Cn2c(=O)n(C)c3ccccc32)c1,test_scaffolds
COc1ccnc(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
COc1ccnc(NC(=O)CCc2c(C)nc3cc(C)nn3c2C)c1,test_scaffolds
COc1ccnc(NC(=O)CCNC(=O)c2ccsc2)c1,test_scaffolds
CC(CNS(C)(=O)=O)OC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COc1ccnc(NC(=O)C(C)c2c(C)noc2C)c1,test_scaffolds
COc1ccnc(NC(=O)CC(C)Cc2ccccc2OC)c1,test_scaffolds
COc1ccnc(NC(=O)C2CC(=O)N(C3CCC(C)CC3)C2)c1,test_scaffolds
CCOC(C)c1nc(CC(=O)Nc2cc(OC)ccn2)cs1,test_scaffolds
COc1ccnc(NC(=O)CCCOc2cccnc2)c1,test_scaffolds
CC(C)CC(OC(=O)c1cnc(C2CCCO2)s1)c1ccccn1,test_scaffolds
CCc1noc(CC)c1CC(=O)Nc1cc(OC)ccn1,test_scaffolds
COc1ccnc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)c1,test_scaffolds
O=C(OCCCc1nc2ncccn2n1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(OCCCc1nc2ncccn2n1)c1scnc1C1CC1,test_scaffolds
COc1ccnc(NC(=O)CCCc2ccccc2)c1,test_scaffolds
CCC(=O)N1CCCC(C(=O)Nc2cc(OC)ccn2)C1,test_scaffolds
CCOC(=O)CC1(CNc2cc(C)nc3ncnn23)CCCCC1,test_scaffolds
COc1ccnc(NC(=O)CCCn2cncn2)c1,test_scaffolds
COc1ccnc(NC(=O)COCc2ccccc2Cl)c1,test_scaffolds
COc1ccnc(NC(=O)Cc2csc(C(C)C)n2)c1,test_scaffolds
CCOC1CC(OC(=O)c2scnc2C2CC2)C12CCC2,test_scaffolds
COc1ccnc(NC(=O)C(C)CCc2ccccc2F)c1,test_scaffolds
COc1ccnc(NC(=O)c2sc(-c3cnn(C)c3)nc2C)c1,test_scaffolds
COc1ccnc(NC(=O)C(C)Sc2ccccn2)c1,test_scaffolds
COc1ccnc(NC(=O)c2cccc(-c3ccccn3)c2C)c1,test_scaffolds
COc1ccnc(NC(=O)c2ccc(OCC3CC3)cc2)c1,test_scaffolds
COc1ccnc(NC(=O)c2ccc(=O)n(C)n2)c1,test_scaffolds
CCCn1nc(C(=O)Nc2cc(OC)ccn2)ccc1=O,test_scaffolds
COc1ccc(CCCC(=O)Nc2cc(OC)ccn2)cc1,test_scaffolds
CCOC(C)c1noc(COc2ccccc2-c2nc[nH]n2)n1,test_scaffolds
CCOC(C)c1noc(Cn2c(C3CC3)nc3ccccc32)n1,test_scaffolds
CCOC(C)c1noc(Cn2cc(-c3ccccc3)nn2)n1,test_scaffolds
COc1ccnc(NC(=O)c2nc3ncc(Br)cn3n2)c1,test_scaffolds
COc1ccnc(NC(=O)c2nc(C)n(-c3ccccc3Cl)n2)c1,test_scaffolds
COc1ccnc(NC(=O)Cc2csc(C(C)(C)C)n2)c1,test_scaffolds
COC(C)COC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COc1ccnc(NC(=O)C(C)n2ccnc2-c2ccccc2)c1,test_scaffolds
COc1ccnc(NC(=O)CCn2ccc3ccccc32)c1,test_scaffolds
COc1ccnc(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
CCOC1CC(NC(=O)Cc2csc(-c3nc[nH]n3)n2)C12CCC2,test_scaffolds
CCOC1CC(NC(=O)c2c(C)nn3c(C)cc(C)nc23)C12CCC2,test_scaffolds
CCOC1CC(NC(=O)c2c(C)nn3cccnc23)C12CCC2,test_scaffolds
COc1ccnc(NC(=O)Cc2csc(-c3ccccc3)n2)c1,test_scaffolds
COc1ccccc1CC(C)OC(=O)c1cnc(C2CCCO2)s1,test_scaffolds
COc1ccnc(NC(=O)c2nc(C)n(-c3ccc(Cl)cc3)n2)c1,test_scaffolds
CCOC1CC(NC(=O)c2ccc(-n3cncn3)nc2)C12CCC2,test_scaffolds
COc1ccnc(NC(=O)c2cc3ccc(C)cc3nc2C)c1,test_scaffolds
COc1cccc(COC(C)C(=O)Nc2cc(OC)ccn2)c1,test_scaffolds
CCCC(=O)N1CCCC(C(=O)Nc2cc(OC)ccn2)C1,test_scaffolds
CCOC1CC(NC(=O)NC(C)Cn2cncn2)C12CCCCC2,test_scaffolds
CCOC1CC(NC(=O)NCc2nnc3n2CCC3)C12CCCCC2,test_scaffolds
O=C(OC1C2CCOC2C12CCC2)c1cnc(C2CCCO2)s1,test_scaffolds
CCC(C)C(=O)N1CCCC(C(=O)Nc2cc(OC)ccn2)C1,test_scaffolds
CCn1nc(C(=O)Nc2cc(OC)ccn2)ccc1=O,test_scaffolds
COc1ccnc(NC(=O)c2cnc(-c3cnn(C)c3)s2)c1,test_scaffolds
COc1ccnc(NC(=O)Cc2ccn(-c3ccc(F)cc3)n2)c1,test_scaffolds
COc1ccnc(NC(=O)CC(C)Cc2cccc(F)c2)c1,test_scaffolds
CCOCC1CCCN(C(=O)c2cccc(Nc3cnn(C)c3)c2)C1,test_scaffolds
CCOCC1CCN(C(=O)C2C3CCCCC32)C1,test_scaffolds
CCOCC1CCN(S(=O)(=O)c2cccc3ncccc23)C1,test_scaffolds
COc1ccnc(NC(=O)CCCc2ccc(F)c(F)c2)c1,test_scaffolds
CCOCCC1(CNC(=O)C2CC=CCC2)CCC1,test_scaffolds
CCOCCC1(CNC(=O)N2CCC3(CCOC3)C2)CCC1,test_scaffolds
CC(=O)NCC(C)OC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCOCCC1(CNC(=O)c2ccoc2C)CCC1,test_scaffolds
CCOCCC1(CNC(=O)N2CCC2)CCCC1,test_scaffolds
CC(=O)NCC(C)OC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
COc1ccnc(NC(=O)c2cc(-c3ccccn3)ccc2Cl)c1,test_scaffolds
CCn1c(=O)n(CC(=O)Nc2cc(OC)ccn2)c2ccccc21,test_scaffolds
COc1ccnc(NC(=O)c2nc3nc(C)cc(C)n3n2)c1,test_scaffolds
COc1ccnc(NC(=O)Cc2c(C)noc2C)c1,test_scaffolds
CCCCn1nc(C(=O)Nc2cc(OC)ccn2)ccc1=O,test_scaffolds
COc1ccnc(NC(=O)CCn2cnc3c(C)cccc3c2=O)c1,test_scaffolds
COc1ccnc(NC(=O)c2nn(-c3ccccc3C)c3c2CCC3)c1,test_scaffolds
COc1ccnc(NC(=O)CCc2c(C)nc3cc(O)nn3c2C)c1,test_scaffolds
COc1ccnc(NC(=O)C2CCCN(C(=O)NCC(C)C)C2)c1,test_scaffolds
COc1ccnc(NC(=O)c2cccc(N3CCNC3=O)c2C)c1,test_scaffolds
COc1ccnc(NC(=O)C2CCCN(C(=O)C(C)(C)C)C2)c1,test_scaffolds
Cn1c(C2CC2)nc2cc(NC(=O)c3cnn(C(C)(C)C)c3)ccc21,test_scaffolds
Cn1cc(C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)cn1,test_scaffolds
CC(C)c1cc(C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)n[nH]1,test_scaffolds
CCc1nc(C(=O)Nc2ccc3c(c2)nc(C2CC2)n3C)c[nH]1,test_scaffolds
Cn1c(C2CC2)nc2cc(NC(=O)c3nccc4ccccc34)ccc21,test_scaffolds
Cn1c(C(C)(C)C)nc2cc(NC(=O)CCc3nc[nH]n3)ccc21,test_scaffolds
CCc1nc(C(=O)Nc2ccc3c(c2)nc(C(C)(C)C)n3C)c[nH]1,test_scaffolds
CN1CCOC(C(=O)Nc2ccc3c(c2)nc(C(C)(C)C)n3C)C1,test_scaffolds
O=C(CCc1ccc(F)cc1)Nc1c[nH]cc(Br)c1=O,test_scaffolds
O=C(Nc1c[nH]cc(Br)c1=O)c1cc2c(s1)CCC2,test_scaffolds
N#Cc1ccc(CCC(=O)Nc2c[nH]cc(Br)c2=O)cc1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)Nc3c[nH]cc(Br)c3=O)c2c1,test_scaffolds
O=C(Nc1c[nH]cc(Br)c1=O)c1cc[nH]n1,test_scaffolds
Cc1n[nH]c2ncc(C(=O)Nc3c[nH]cc(Br)c3=O)cc12,test_scaffolds
O=C(COCC1CCCO1)Nc1c[nH]cc(Br)c1=O,test_scaffolds
O=C(Nc1c[nH]cc(Br)c1=O)c1n[nH]c2ccccc12,test_scaffolds
O=C(CCc1ccccc1F)Nc1c[nH]cc(Br)c1=O,test_scaffolds
O=C(Nc1c[nH]cc(Br)c1=O)c1ccc2ccccc2n1,test_scaffolds
CC(C)c1cc(C(=O)Nc2c[nH]cc(Br)c2=O)n[nH]1,test_scaffolds
CC(OCC1CCCO1)C(=O)Nc1c[nH]cc(Br)c1=O,test_scaffolds
CC(C)c1cc(C(=O)Nc2c[nH]cc(Br)c2=O)nn1C,test_scaffolds
CC1CCOC1C(=O)Nc1c[nH]cc(Br)c1=O,test_scaffolds
O=C(CCc1cccc(F)c1)Nc1c[nH]cc(Br)c1=O,test_scaffolds
O=C(CCc1ccccc1)Nc1c[nH]cc(Br)c1=O,test_scaffolds
O=C(CCc1cccnc1)Nc1c[nH]cc(Br)c1=O,test_scaffolds
Cc1cc(=O)c(C(=O)Nc2c[nH]cc(Br)c2=O)c[nH]1,test_scaffolds
O=C(Nc1c[nH]cc(Br)c1=O)C1CCCO1,test_scaffolds
O=C(Nc1c[nH]cc(Br)c1=O)c1ccc2cc[nH]c2c1,test_scaffolds
O=C(CCc1ccccc1O)Nc1c[nH]cc(Br)c1=O,test_scaffolds
CC1CCC(C(=O)Nc2c[nH]cc(Br)c2=O)O1,test_scaffolds
O=C(CCCn1cccc1)Nc1c[nH]cc(Br)c1=O,test_scaffolds
CCOc1cc(C(=O)N2CCC3CCCCC32)ccn1,test_scaffolds
CCOc1ccc(CN(C)C(=O)Nc2cc(COC)ncn2)cc1,test_scaffolds
CCOc1ccc(N(C)C(=O)CC(C)n2cccc2)cc1,test_scaffolds
CCOc1ccc(NC(=O)NCCc2ccc(O)cc2)cc1,test_scaffolds
CCOc1ccc(OCC(=O)Nc2cccc(-c3ncco3)c2)cc1,test_scaffolds
O=C(Nc1c[nH]cc(Br)c1=O)C1CCOC1,test_scaffolds
O=C(CCc1ccncc1)Nc1c[nH]cc(Br)c1=O,test_scaffolds
CCOC(=O)CC(C)CNC(=O)c1cc2c(s1)CCC2,test_scaffolds
CCOC(=O)CC(C)CNC(=O)c1[nH]nc2c1CCCC2,test_scaffolds
CCOC(=O)CC(C)CNC(=O)c1ccc2nc(C)ccc2c1,test_scaffolds
CCOC(=O)CC(C)CNC(=O)c1cnc2ccc(C)cn2c1=O,test_scaffolds
CCOC(=O)CC(C)CNC(=O)c1cnc2ccccn2c1=O,test_scaffolds
CCOC(=O)CC(C)CNC(=O)c1ccc2ncccc2c1,test_scaffolds
CCOC(=O)CC(C)CNC(=O)c1cnc2cc(C)ccn2c1=O,test_scaffolds
Cc1cc(O)cc(C(=O)Nc2ccc(Oc3cccnc3)nc2)c1,test_scaffolds
O=C(CC1(O)CCCC1)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
O=C(Cc1cccc(O)c1)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1c(O)cc(F)cc1F,test_scaffolds
Cc1[nH]ccc1C(=O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1ccc(O)c(Cl)c1,test_scaffolds
O=C(Cc1ccccc1O)Nc1ccc(Oc2cccnc2)nc1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1cc[nH]c1,test_scaffolds
CCn1c(C)cc(C(=O)Nc2ccc(Oc3cccnc3)nc2)c1C,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1nccc2ccccc12,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc12,test_scaffolds
Cc1ccc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c(C)n1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)Cc3ccc(O)cc3)cc12,test_scaffolds
CC(C)(C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1)c1ccccc1F,test_scaffolds
CCOc1ncccc1C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1,test_scaffolds
CC(C)(C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1)c1ccccc1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)CCn3ccccc3=O)cc12,test_scaffolds
Cc1ccc(C(C)(C)C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cc1,test_scaffolds
CC(C)Nc1ncccc1C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1,test_scaffolds
Cc1ncccc1C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)CC3(O)CCCC3)cc12,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)c3cccnc3)cc12,test_scaffolds
CCC(C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1)c1ccccc1,test_scaffolds
COc1ncccc1C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)c3ccnc(-n4ccnc4)c3)cc12,test_scaffolds
CC(C)N1CC(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)CC1=O,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)Cc3cccc(O)c3)cc12,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)c3cn4cccnc4n3)cc12,test_scaffolds
CC(C)(C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1)c1cccc(C#N)c1,test_scaffolds
CC(C)C(C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1)c1ccccc1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)CCc3nc4ncccc4[nH]3)cc12,test_scaffolds
CC(C)Oc1cncc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)c1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)Cc3ccccc3O)cc12,test_scaffolds
CC(C)(C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1)c1ccc(F)cc1,test_scaffolds
CC(C)(C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1)c1cccc(F)c1,test_scaffolds
Cc1nc(C)c(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)o1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)c3ncoc3C3CCCO3)cc12,test_scaffolds
CC(C)(C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1)C1CCCC1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)CCCc3ccccn3)cc12,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)C3CCCc4[nH]ncc43)cc12,test_scaffolds
COC(C(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1)c1ccccc1,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)c3ccccc3-n3cccn3)cc12,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)c3c(O)cnc4ccccc34)cc12,test_scaffolds
NC(=O)c1n[nH]c2ccc(NC(=O)Cc3ccc(O)cc3Cl)cc12,test_scaffolds
Cc1nc(-c2cccc(CNC(=O)c3cc(C)oc3C)c2)n[nH]1,test_scaffolds
CC(=O)c1ccc(NC(=O)CC(C)c2c(C)noc2C)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccnc3ccccc23)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ccc3cc[nH]c3c2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)Cn2ccc3ccccc32)cc1C,test_scaffolds
Cc1n[nH]c(-c2cccc(CNC(=O)C(C)CC3CCCC3)c2)n1,test_scaffolds
CC(=O)c1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)cc1C,test_scaffolds
CC(=O)c1ccc(NC(=O)C2CCN(C(C)=O)C2)cc1C,test_scaffolds
Cc1n[nH]c(-c2cccc(CNC(=O)c3cccc(=O)n3C)c2)n1,test_scaffolds
Cc1nc(-c2cccc(CNC(=O)C3CC4CCC3C4)c2)n[nH]1,test_scaffolds
Cc1nc(-c2cccc(CNC(=O)c3ccoc3)c2)n[nH]1,test_scaffolds
Cc1nc(-c2cccc(CNC(=O)CC3C=CCC3)c2)n[nH]1,test_scaffolds
Cc1n[nH]c(-c2cccc(CNC(=O)c3cc[nH]n3)c2)n1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2cccc(C)c2C)cc1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2ccc(C)c(C)c2)cc1,test_scaffolds
CCOc1ccc(NC(=O)NC(C)C(O)c2ccc(OC)cc2)cc1,test_scaffolds
Cc1n[nH]c(-c2cccc(CNC(=O)c3cscn3)c2)n1,test_scaffolds
CC1C(=O)Nc2ccccc2N1C(=O)c1ccnc(OCC(F)F)c1,test_scaffolds
COc1cc(C(=O)Nc2nc3ccc(F)cn3n2)ccc1Cl,test_scaffolds
C=CC(CC(=O)Nc1nc2ccc(F)cn2n1)c1ccccc1,test_scaffolds
COc1ccc(CC(C)C(=O)Nc2nc3ccc(F)cn3n2)cc1,test_scaffolds
CCc1cccc(C)c1NC(=O)NC(C)C(O)c1ccc(OC)cc1,test_scaffolds
Cc1nc(-c2cccc(CNC(=O)CNC(=O)C3CCCC3)c2)n[nH]1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2cccc(SC)c2)cc1,test_scaffolds
CN(C)C(=O)CN(C(=O)C1CCC(F)(F)CC1)c1ccccc1,test_scaffolds
CCC(C(=O)NCc1cccc(-c2n[nH]c(C)n2)c1)N1CCCC1=O,test_scaffolds
Cc1n[nH]c(-c2cccc(CNC(=O)CCC3CCCC3)c2)n1,test_scaffolds
Cc1cnn(CCC(=O)NCc2cccc(-c3n[nH]c(C)n3)c2)c1,test_scaffolds
COCCC1(C(=O)NCc2cccc(-c3nc(C)n[nH]3)c2)CCCC1,test_scaffolds
Cc1nc(-c2cccc(CNC(=O)CC3CC4CCC3C4)c2)n[nH]1,test_scaffolds
Cc1n[nH]c(-c2cccc(CNC(=O)Cn3ccccc3=O)c2)n1,test_scaffolds
Cc1n[nH]c(-c2cccc(CNC(=O)CCC3CCCO3)c2)n1,test_scaffolds
COCc1nc(C)c(C(=O)Nc2nn(C(C)(C)C)cc2C#N)s1,test_scaffolds
CCc1nc(C(=O)NCc2cccc(-c3n[nH]c(C)n3)c2)c[nH]1,test_scaffolds
Cc1n[nH]c(-c2cccc(CNC(=O)c3cc4c(s3)CCC4)c2)n1,test_scaffolds
Cc1n[nH]c(-c2cccc(CNC(=O)CCOc3ccccc3)c2)n1,test_scaffolds
Cc1nc(-c2cccc(CNC(=O)CCn3ccccc3=O)c2)n[nH]1,test_scaffolds
Cc1nc(-c2cccc(CNC(=O)c3c(C)oc(C)c3C)c2)n[nH]1,test_scaffolds
CN(C(=O)C1CCC(F)(F)CC1)c1ccccc1S(C)(=O)=O,test_scaffolds
Cc1nc(-c2cccc(CNC(=O)Cn3ccnc3)c2)n[nH]1,test_scaffolds
CC(O)(CNC(=O)Nc1ccc(F)c(F)c1F)c1ccc(F)cc1,test_scaffolds
COc1ncc(C)cc1NC(=O)c1cnn(CC(C)C)c1C(F)F,test_scaffolds
Cc1nc(-c2cccc(CNC(=O)CCCc3ccccn3)c2)n[nH]1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2c(F)cccc2F)cc1,test_scaffolds
COc1ccc(NC(=O)NCC(C)(O)c2ccc(F)cc2)cc1OC,test_scaffolds
COc1cc(NC(=O)NCC(C)(O)c2ccc(F)cc2)cc(OC)c1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2cc(C)cc(C)c2)cc1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2cc(C)ccc2OC)cc1,test_scaffolds
Cc1n[nH]c(-c2cccc(CNC(=O)c3cc(C(C)C)[nH]n3)c2)n1,test_scaffolds
Cc1ncc(Cl)c(C(=O)NCc2cccc(-c3n[nH]c(C)n3)c2)n1,test_scaffolds
Cc1cc(C(=O)NCc2cccc(-c3n[nH]c(C)n3)c2)ncn1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2ccccc2SC)cc1,test_scaffolds
Cc1n[nH]c(-c2cccc(CNC(=O)CCC3CCC(C)O3)c2)n1,test_scaffolds
COc1ccc(NC(=O)NCC(C)(O)c2ccc(F)cc2)c(OC)c1,test_scaffolds
CCOc1ccccc1NC(=O)NC(C)C(O)c1ccc(OC)cc1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2c(C)cccc2C)cc1,test_scaffolds
CCCC1CN(C(=O)Nc2ccc3nc(C)sc3c2)CCO1,test_scaffolds
COCc1nc(C)c(C(=O)N(CC(F)(F)F)C2CCCC2)s1,test_scaffolds
CN1C(=O)CCc2cc(C(=O)N(CC(F)(F)F)C3CCC3)ccc21,test_scaffolds
COC1CCC(CC(=O)N(CC(F)(F)F)C2CCC2)CC1,test_scaffolds
CC(C)Cn1ncc(C(=O)NC2CCCC2(C)C)c1C(F)F,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)Nc1ccnn1C(C)C,test_scaffolds
Cc1ccc(-n2nc(C)cc2NC(=O)C2CCC(F)(F)CC2)nn1,test_scaffolds
COC1CCC(CC(=O)Nc2cc(C)nn2-c2ccc(C)nn2)CC1,test_scaffolds
N#Cc1cc(F)ccc1NC(=O)C1CCC(F)(F)CC1,test_scaffolds
COC1CCC(CC(=O)N2CCSc3ccncc32)CC1,test_scaffolds
C=CC(CC(=O)N1CCSc2ccncc21)c1ccccc1,test_scaffolds
COc1ccc(CC(C)C(=O)N2CCSc3ccncc32)cc1,test_scaffolds
COc1ncnc(N(C)C)c1NC(=O)CC1CCC(OC)CC1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)NCC(C)(O)c2ccc(F)cc2)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NCC(C)(O)c2ccc(F)cc2)c1,test_scaffolds
COC1CCC(CC(=O)Nc2cncnc2N(C)C)CC1,test_scaffolds
CNC(=O)c1ccc(NC(=O)NCC(C)(O)c2ccc(F)cc2)cc1,test_scaffolds
CN(c1ccccc1NC(=O)C1CCC(F)(F)CC1)S(C)(=O)=O,test_scaffolds
C#CCN(C(=O)c1cnn(CC(C)C)c1C(F)F)C1CCCC1,test_scaffolds
O=C(C1CCC(F)(F)CC1)N1CCOc2cccc(F)c21,test_scaffolds
COCc1nc(C)c(C(=O)N2CCOc3cccc(F)c32)s1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2ccc(CC#N)cc2)cc1,test_scaffolds
CC(O)(CNC(=O)Nc1ccc(CC#N)cc1)c1ccc(F)cc1,test_scaffolds
CCCC1CN(C(=O)Nc2ccccc2N2CCCC2=O)CCO1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2ccc(SC)cc2)cc1,test_scaffolds
C#Cc1cccc(NC(=O)NCC(C)(O)c2ccc(F)cc2)c1,test_scaffolds
Cn1ncnc1NC(=O)c1ccnc(OCC(F)F)c1,test_scaffolds
Cn1ncnc1NC(=O)c1ccc(OC2CCC2)cc1Cl,test_scaffolds
CCOC(=O)CCC(C)NC(=O)c1[nH]nc2c1CCCC2,test_scaffolds
CCOC(=O)CCC(C)NC(=O)c1cnc2cc(C)ccn2c1=O,test_scaffolds
O=C(CCN(CC1CC1)CC(F)(F)F)N1CCOCC1,test_scaffolds
Cn1c(CN(CC2CC2)CC(F)(F)F)nnc1-c1ccccc1,test_scaffolds
FC(F)(F)CN(Cc1noc(-c2ccccc2)n1)CC1CC1,test_scaffolds
O=C1CN(C(=O)CN(CC(F)(F)F)C2CCC2)c2ccccc2N1,test_scaffolds
O=C(CN1CCOCC1C1CC1)Nc1cccc2ccccc12,test_scaffolds
O=C(CN1CCOCC1C1CC1)NCCOc1ccc(Cl)cc1,test_scaffolds
O=C(CN1CCOCC1C1CC1)NC1CCCC1,test_scaffolds
CC(C)CN(C(=O)CN1CCOCC1C1CC1)C1CC1,test_scaffolds
O=C(CN1CCOCC1C1CC1)NCCC1=CCCCC1,test_scaffolds
O=C(CCN1CCOCC1C1CC1)Nc1ccccc1F,test_scaffolds
c1cc(-c2nc(CN3CCOCC3C3CC3)cs2)co1,test_scaffolds
COc1ccc(NC(=O)CCN2CCOCC2C2CC2)cc1,test_scaffolds
Nc1ccc(F)c(NC(=O)CCN2CCOCC2C2CC2)c1,test_scaffolds
CN(C(=O)CCN1CCOCC1C1CC1)c1ccccc1,test_scaffolds
CN(CCOc1ccccc1F)C(=O)CN1CCOCC1C1CC1,test_scaffolds
CCN(C(=O)CN1CCOCC1C1CC1)C1CC1,test_scaffolds
Cn1ncc(CN2CCOCC2C2CC2)c1C(F)(F)F,test_scaffolds
CC(C)c1nc(CN2CCOCC2C2CC2)cs1,test_scaffolds
CC(C)COC(C)c1noc(CN2CCOCC2C2CC2)n1,test_scaffolds
CCCCc1noc(CN2CCOCC2C2CC2)n1,test_scaffolds
O=C(CCN1CCOCC1C1CC1)Nc1cc(Cl)ccc1Cl,test_scaffolds
O=C(c1cccc(CN2CCOCC2C2CC2)c1)N1CCCCC1,test_scaffolds
O=C(CCN1CCOCC1C1CC1)Nc1ccccc1,test_scaffolds
COC(=O)c1sccc1NC(=O)CN1CCOCC1C1CC1,test_scaffolds
O=C(CCN1CCOCC1C1CC1)Nc1cccc(F)c1,test_scaffolds
NC(=O)c1ccc(NC(=O)CCN2CCOCC2C2CC2)cc1,test_scaffolds
O=C(CCN1CCOCC1C1CC1)Nc1cccc(C(F)(F)F)c1,test_scaffolds
O=C(Nc1ccccc1)c1cccc(CN2CCOCC2C2CC2)c1,test_scaffolds
CC(C)Cc1noc(CN2CCOCC2C2CC2)n1,test_scaffolds
O=C(CCN1CCOCC1C1CC1)N1CCN(c2ncccn2)CC1,test_scaffolds
N#CC1(NC(=O)CN2CCOCC2C2CC2)CCCC1,test_scaffolds
O=C(CCN1CCOCC1C1CC1)Nc1ccc(Cl)cc1F,test_scaffolds
Cc1cccc(OCCNC(=O)CN2CCOCC2C2CC2)c1,test_scaffolds
CCCc1noc(CN2CCOCC2C2CC2)n1,test_scaffolds
CN(C)C(=O)Cc1nc(CN2CCOCC2C2CC2)cs1,test_scaffolds
c1ccn2c(CN3CCOCC3C3CC3)cnc2c1,test_scaffolds
O=C(CN1CCOCC1C1CC1)N(C1CCCC1)C1CC1,test_scaffolds
CCOc1ccccc1NC(=O)CCN1CCOCC1C1CC1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCN2CCOCC2C2CC2)cc1,test_scaffolds
O=C(CN1CCOCC1C1CC1)N1CCc2ccccc2C1,test_scaffolds
CC(C)CCc1nc(CN2CCOCC2C2CC2)cs1,test_scaffolds
c1ccc(-c2cc(CN3CCOCC3C3CC3)on2)cc1,test_scaffolds
O=C(CN1CCOCC1C1CC1)NCCOc1ccc(F)cc1,test_scaffolds
COc1cccc(NC(=O)CCN2CCOCC2C2CC2)c1,test_scaffolds
CCOc1ccc(NC(=O)CCN2CCOCC2C2CC2)cc1,test_scaffolds
CCCc1nc(CN2CCOCC2C2CC2)cs1,test_scaffolds
O=C(CCN1CCOCC1C1CC1)Nc1ccccc1Cl,test_scaffolds
O=C(CCN1CCOCC1C1CC1)Nc1c(Cl)cccc1Cl,test_scaffolds
CC(c1cc2ccccc2o1)N(C)C(=O)CN1CCOCC1C1CC1,test_scaffolds
c1cc2c(cc1OCCCN1CCOCC1C1CC1)OCO2,test_scaffolds
CC(C)N(C(=O)CN1CCOCC1C1CC1)C1CCCC1,test_scaffolds
Clc1cc2c(c(CN3CCOCC3C3CC3)c1)OCOC2,test_scaffolds
CC(=O)Nc1nc(CN2CCOCC2C2CC2)cs1,test_scaffolds
COC(C)c1noc(CN2CCOCC2C2CC2)n1,test_scaffolds
Cc1cccc(C)c1OCCNC(=O)CN1CCOCC1C1CC1,test_scaffolds
O=C(CCN1CCOCC1C1CC1)Nc1cccc(Cl)c1,test_scaffolds
CC(C)CCc1noc(CN2CCOCC2C2CC2)n1,test_scaffolds
COCCc1noc(CN2CCOCC2C2CC2)n1,test_scaffolds
CC(NC(=O)CN1CCOCC1C1CC1)C(=O)N1CCCCC1,test_scaffolds
O=C(CCN1CCOCC1C1CC1)Nc1ccccc1C(F)(F)F,test_scaffolds
CCN(C(C)=O)c1nc(CN2CCOCC2C2CC2)cs1,test_scaffolds
Cc1ccccc1NC(=O)CCN1CCOCC1C1CC1,test_scaffolds
CCc1nc(CN2CCOCC2C2CC2)cs1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)CCN1CCOCC1C1CC1,test_scaffolds
CC1(C)C(=O)Nc2ccccc2N1C(=O)CN1CCOCC1C1CC1,test_scaffolds
CSc1ccccc1NC(=O)CCN1CCOCC1C1CC1,test_scaffolds
O=C(CN1CCOCC1C1CC1)NCCOc1ccccc1,test_scaffolds
CN(C)c1nc(CN2CCOCC2C2CC2)ns1,test_scaffolds
O=C(CN1CCOCC1C1CC1)N1CCCC1c1cccs1,test_scaffolds
N#Cc1ccccc1NC(=O)CCN1CCOCC1C1CC1,test_scaffolds
O=C(CCN1CCOCC1C1CC1)Nc1ccc(F)cc1,test_scaffolds
CC(C)(C)c1nc(CN2CCOCC2C2CC2)cs1,test_scaffolds
O=C1CN(C(=O)CN2CCOCC2C2CC2)c2ccccc2N1,test_scaffolds
CCOC(C)c1nc(CN2CCOCC2C2CC2)cs1,test_scaffolds
CNC(=O)Cc1nc(CN2CCOCC2C2CC2)cs1,test_scaffolds
N#Cc1ccc(NC(=O)CCN2CCOCC2C2CC2)cc1,test_scaffolds
O=C(CCN1CCOCC1C1CC1)Nc1cc(F)cc(F)c1,test_scaffolds
N#Cc1ccc(NC(=O)CCN2CCOCC2C2CC2)cc1Cl,test_scaffolds
O=C(CN1CCOCC1C1CC1)NCCOc1cccc(Cl)c1,test_scaffolds
COC(C)c1nc(CN2CCOCC2C2CC2)cs1,test_scaffolds
CCOC(C)c1noc(CN2CCOCC2C2CC2)n1,test_scaffolds
Brc1cnn(CCN2CCOCC2C2CC2)c1,test_scaffolds
O=C(CN1CCOCC1C1CC1)NCCOc1cccc(F)c1,test_scaffolds
CC(C)NC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
C#CCNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCN1CCN(C(=O)C2CCC(=O)N(c3ccc(C)c(C)c3)C2)CC1,test_scaffolds
COC(=O)CNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CS(=O)(=O)NCCNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
COC(=O)CCNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
Cc1ccc(N2CC(C(=O)N3CCN(C)CC3)CCC2=O)cc1C,test_scaffolds
CN1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
CC(=O)NCCNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCC(C)n1ncc(C(=O)N2CCCC(C(N)=O)C2)c1C1CC1,test_scaffolds
COCCNC(=O)CNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCCNC(=O)CNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CC(C)NC(=O)CCNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
Cn1cnnc1CNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCn1cnnc1CNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CC(C)(CNC(=O)c1cccc(-c2ccoc2)c1)C(N)=O,test_scaffolds
CC(C)(CNC(=O)C1(c2ccc(F)cc2F)CCCC1)C(N)=O,test_scaffolds
NC(=O)N1CCCN(C(=O)c2cnc(C3CCCO3)s2)CC1,test_scaffolds
CCCCS(=O)(=O)NCC(=O)N1CCC(n2cncn2)CC1,test_scaffolds
COc1ccncc1NC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCCCS(=O)(=O)NCC(=O)NC1CCc2nc(C)nn2C1,test_scaffolds
CCCCS(=O)(=O)NCC(=O)N1CCCC(n2cccn2)C1,test_scaffolds
CCCNC(=O)CCNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
Cc1nnc(CN(C)C(=O)C2(c3ccc(F)cc3F)CCCC2)n1C,test_scaffolds
CN(Cc1cnccn1)C(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CNC(=O)C(C)CN(C)C(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCCCS(=O)(=O)NCC(=O)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
CCCCS(=O)(=O)NCC(=O)NC1CCCn2nc(C)nc21,test_scaffolds
CCCCS(=O)(=O)NCC(=O)NC1CCCn2ncnc21,test_scaffolds
CCCCS(=O)(=O)NCC(=O)N1CCN(c2cccs2)CC1,test_scaffolds
CC(CNC(=O)c1ccc[nH]1)c1nc(-c2ccccc2)no1,test_scaffolds
CC(CNC(=O)Cc1cccs1)c1nc(-c2ccccc2)no1,test_scaffolds
CC(CNC(=O)c1cccn1C)c1nc(-c2ccccc2)no1,test_scaffolds
COc1cccc(Cl)c1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)(C(=O)NCc1ccnc(OC2CCC2)c1)c1cccs1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1csnn1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1cc(F)c(F)c(F)c1,test_scaffolds
O=C(Cc1cccs1)NCc1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCc1ccnc(OC2CCC2)c1)c1ccc(F)c(F)c1,test_scaffolds
CCOC(=O)NCCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
NC(=O)NCCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCS(=O)(=O)NCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCC(=O)NCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCCNC(=O)CCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
NC(=O)NCCCCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CC(NS(C)(=O)=O)C(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CS(=O)(=O)NCC(=O)NC1(c2ccc(F)cc2F)CCCC1,test_scaffolds
O=C(Cc1noc2ccccc12)N1CCOCC1C1CC1,test_scaffolds
O=C(CCSc1ccccc1)N1CCOCC1C1CC1,test_scaffolds
COc1ccc(SCCC(=O)N2CCOCC2C2CC2)cc1,test_scaffolds
Cc1ccc(SCCC(=O)N2CCOCC2C2CC2)cc1,test_scaffolds
O=C(C1CCOc2ccccc21)N1CCOCC1C1CC1,test_scaffolds
O=C(Cc1cccc2cccnc12)N1CCOCC1C1CC1,test_scaffolds
CC(C)c1cc(Br)ccc1NC(=O)CCn1cncn1,test_scaffolds
CC(C)c1cc(Br)ccc1NC(=O)CCc1nc[nH]n1,test_scaffolds
O=C1CN(C(=O)C2(c3ccc(F)cc3F)CCOCC2)CCN1,test_scaffolds
CC(C)N(CC(N)=O)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)N(CC(N)=O)C(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CC(C)N(CC(N)=O)C(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CCC(C)C(NC(=O)c1ccnc(OC2CCC2)c1)C(N)=O,test_scaffolds
CNC(=O)NCC(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(Cc2ccc(C(C)C)cc2)CC1,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
CCOc1cccc2cc(C(C)NC(=O)Cc3ccc[nH]3)oc12,test_scaffolds
CN(C)C(=O)CN(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCCNC(=O)CNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cc1ccc[nH]1,test_scaffolds
CCCCS(=O)(=O)NCC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
NC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(-n2ccnn2)cc1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
CCNC(=O)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
O=C(c1ccncc1)N1CCN(C(=O)c2scnc2C2CC2)CC1,test_scaffolds
CNC(=O)NCC(=O)NCCc1ccc(-c2csc(C)n2)cc1,test_scaffolds
CC(NC(=O)c1ccnc(OC2CCC2)c1)C(N)=O,test_scaffolds
O=C(Cc1ccc[nH]1)N1CC=C(c2c[nH]c3ccccc23)CC1,test_scaffolds
C=CCN(Cc1cccs1)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCCC(c2nnc3n2CCCCC3)C1,test_scaffolds
CCN(CC(=O)NC(C)(C)C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCCCN(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCCc1cccnc1)C1(c2ccc(F)cc2F)CCOCC1,test_scaffolds
NC(=O)CNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCCCS(=O)(=O)NCC(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
CCNC(=O)CN1CCN(C(=O)c2ccnc(OC3CCC3)c2)CC1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(C(C)c2ccccc2Cl)CC1,test_scaffolds
CC(C)CN(CC(N)=O)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(Nc1nccs1)C1CCCN1C(=O)Cc1ccc[nH]1,test_scaffolds
CC(C)CCN(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCN(CC(C)C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCN(CCO)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCC(O)CN2CCOCC2)c1F,test_scaffolds
COC(=O)C(C)(C)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)Cc1ccc[nH]1,test_scaffolds
COc1ccc(NC(=O)Cc2ccc[nH]2)cc1N1CCCC1=O,test_scaffolds
CC(NC(=O)Cc1ccc[nH]1)c1ccc(OCc2cccnc2)cc1,test_scaffolds
NC(=O)CCCNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
COc1ccc2[nH]cc(C3=CCN(C(=O)Cc4ccc[nH]4)CC3)c2c1,test_scaffolds
Cc1cc(=O)[nH]c(-c2cccc(NC(=O)Cc3ccc[nH]3)c2)n1,test_scaffolds
CC(NC(=O)Cc1ccc[nH]1)c1ccc(NC(=O)NC2CC2)cc1,test_scaffolds
CCCCS(=O)(=O)NCC(=O)Nc1ccc2ncccc2c1,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)c2ccnc(OC3CCC3)c2)n1,test_scaffolds
CC(CNC(=O)c1ccnc(OC2CCC2)c1)Cn1cccn1,test_scaffolds
O=C(Cc1ccc[nH]1)NCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
Cn1cc(CCNC(=O)C2(c3ccc(F)cc3F)CCOCC2)cn1,test_scaffolds
CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)C(=O)Cc1ccc[nH]1,test_scaffolds
O=C(Cc1ccc[nH]1)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCCc2cc(F)ccc21,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CN(CCCc1cc(-c2ccccc2)n[nH]1)C(=O)Cc1ccc[nH]1,test_scaffolds
O=C(CNC(=O)c1ccnc(OC2CCC2)c1)NCC(F)(F)F,test_scaffolds
CNC(=O)NCC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
O=C(Nc1nnc(C2CC2)s1)c1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2ccc(C(C)(C)C)cc2)cs1,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2ccc(C)cc2)c(C)s1,test_scaffolds
O=C(N=c1[nH]nc2ccccn12)c1ccnc(OC2CCC2)c1,test_scaffolds
CCOC(=O)CNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CNC(=O)C(C)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)Cc1ccc[nH]1,test_scaffolds
O=C(Cc1ccc[nH]1)NCc1cccc(NC(=O)Cn2cccn2)c1,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1ccc(-c2csnn2)cc1,test_scaffolds
CN(C(=O)c1ccc(NC(=O)Cc2ccc[nH]2)cc1)C1CCCCC1,test_scaffolds
CN(CC1CCCCO1)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)NCC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
CCN(CCC#N)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2ccccc2)c(C(C)C)s1,test_scaffolds
O=C(Cc1ccc[nH]1)N=c1[nH]nc(-c2ccccn2)[nH]1,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1ccc(C(=O)NCCc2ccccc2)cc1,test_scaffolds
CN(CC(F)(F)F)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1ccc(C(=O)NC2CCCCC2)cc1,test_scaffolds
CNC(=O)NCC(=O)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
CNC(=O)NCC(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CNC(=O)NCC(=O)N(C1CC1)C(C)c1ccc2ccccc2c1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1c(CNC(=O)Cc2ccc[nH]2)oc2ccc(F)cc12,test_scaffolds
CNC(=O)NCC(=O)NCc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCCCC1CNC(=O)Cc1ccc[nH]1,test_scaffolds
NC(=O)CN1CCN(C(=O)c2ccnc(OC3CCC3)c2)CC1,test_scaffolds
CCOC(=O)CN(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(C#N)NC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CNC(=O)NCC(=O)Nc1cccc(-n2c(C)c[nH]c2=O)c1,test_scaffolds
CC(C)(CNC(=O)Cc1ccc[nH]1)c1ccc2c(c1)OCO2,test_scaffolds
CNC(=O)NCC(=O)N1CCCC1c1nc2ccc(C)cc2[nH]1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCC(OC2CCCCC2)CC1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(C(=O)CCCc2ccccc2)CC1,test_scaffolds
CC(C)C(C)(C#N)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCC(C)(C#N)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)NCC(=O)NCC1(c2c(F)cccc2F)CCCC1,test_scaffolds
O=C(Cc1ccc[nH]1)NCCCc1nnc2ccccn12,test_scaffolds
CNC(=O)NCC(=O)N=c1[nH]c2ccccc2n1C1CCCCC1,test_scaffolds
CCC(C#N)NC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CC(C)(C)C(=O)NCCNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
C#CCCN1CCN(C(=O)c2ccnc(OC3CCC3)c2)CC1,test_scaffolds
CNC(=O)NCC(=O)N(CCc1ccccc1)Cc1ccncc1,test_scaffolds
O=C(Cc1ccc[nH]1)NC1(c2ccc(Cl)cc2)CCOCC1,test_scaffolds
O=C(Cc1ccc[nH]1)N(C1CC1)C1CCCc2ccccc21,test_scaffolds
Cc1c(C(C)NC(=O)Cc2ccc[nH]2)oc2ccc(F)cc12,test_scaffolds
COC(=O)C(C)CNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
COC(=O)C(C)CNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
COC(=O)C(C)CNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CNC(=O)NCC(=O)Nc1cc(-c2ccncc2)ccc1C,test_scaffolds
CCC(=O)N1CCN(C(=O)c2ccnc(OC3CCC3)c2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCc2cc(NC(=O)Cc3ccc[nH]3)ccc21,test_scaffolds
CNC(=O)NCC(=O)N=c1[nH]c2ccccc2n1-c1ccccc1,test_scaffolds
CN(CC(C)(C)C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1cc(F)ccc1N1CCCCC1,test_scaffolds
Cc1nc2n(n1)CC(NC(=O)c1ccnc(OC3CCC3)c1)CC2,test_scaffolds
CCCCS(=O)(=O)NCC(=O)Nc1cccc2ccc(C)nc12,test_scaffolds
CNC(=O)NCC(=O)Nc1ccc2nc(OC)ccc2c1,test_scaffolds
CNC(=O)NCC(=O)Nc1cccc(-c2sccc2C)c1,test_scaffolds
N#CCOc1cccc(CC(=O)NC(C#N)c2cccc(Cl)c2)c1,test_scaffolds
O=C(C1CCCCN1C(=O)Cc1ccc[nH]1)N1CCOCC1,test_scaffolds
Cc1nccn1Cc1ccc(NC(=O)Cc2ccc[nH]2)cc1,test_scaffolds
N#CCOc1cccc(CC(=O)NC(C#N)c2ccccc2F)c1,test_scaffolds
CNC(=O)NCC(=O)Nc1scnc1-c1ccccc1,test_scaffolds
CNC(=O)NCC(=O)Nc1scnc1-c1ccc(F)cc1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2ccnc(OC3CCC3)c2)s1,test_scaffolds
CNC(=O)NCC(=O)N(Cc1ccc2c(c1)CCO2)C1CCCC1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(Cc2ccccc2OC)CC1,test_scaffolds
CCc1c(-c2ccncc2)n[nH]c1NC(=O)Cc1ccc[nH]1,test_scaffolds
O=C(c1ccnc(OC2CCC2)c1)N1CCCC1C1CCC1,test_scaffolds
COc1ccccc1C(C#N)NC(=O)Cc1cccc(OCC#N)c1,test_scaffolds
CC1CCC(NC(=O)CN2CCN(C(=O)Cc3ccc[nH]3)CC2)CC1,test_scaffolds
CN(C(=O)Cc1ccc[nH]1)C1CCN(c2ccc(F)cc2)CC1,test_scaffolds
CNC(=O)NCC(=O)N(Cc1ccco1)c1ccc(C)cc1,test_scaffolds
CCC(C)n1ncc(C(=O)Nc2cccc(-c3ncc[nH]3)c2)c1C1CC1,test_scaffolds
CN(C(=O)CN1CCN(C(=O)Cc2ccc[nH]2)CC1)C1CCCCC1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCCCc2ccccc21,test_scaffolds
CN(CC(F)F)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
Cc1ccc(-c2nc(NC(=O)Cc3ccc[nH]3)sc2C)s1,test_scaffolds
O=C(Cc1ccc[nH]1)Oc1ccc(NC(=O)c2ccsc2)cc1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(C(C)c2ccc(F)cc2F)CC1,test_scaffolds
CC(C)OC(=O)CNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)OC(=O)CNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
Cn1cnnc1CCNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CC1Cc2ccccc2N(C(=O)Cc2ccc[nH]2)C1,test_scaffolds
N#CCOc1cccc(CC(=O)NC(C#N)c2ccc(F)cc2F)c1,test_scaffolds
CC(C)n1cnnc1CNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(Cc2ccccc2)C(C)(C)C1,test_scaffolds
COc1ccc2oc(C(C)NC(=O)Cc3ccc[nH]3)c(C)c2c1,test_scaffolds
N#CCOc1cccc(CC(=O)NC(C#N)c2ccc(Cl)cc2)c1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCCc2ccccc2C1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)Cc1ccc[nH]1,test_scaffolds
CNC(=O)NCC(=O)N1CCCCC1c1cc2ccccc2[nH]1,test_scaffolds
CN(C)C(=O)C(C)(C)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)NCC(=O)Nc1cccc(-c2ccc3c(c2)CCO3)n1,test_scaffolds
CNC(=O)NCC(=O)NCC1(c2cccc(OC)c2)CCCC1,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2ccccc2Cl)cs1,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1nc(-c2cccs2)cs1,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2cccc3ccccc23)cs1,test_scaffolds
Cc1[nH]c2ccccc2c1-c1csc(NC(=O)Cc2ccc[nH]2)n1,test_scaffolds
CCc1ccc(-c2csc(NC(=O)CNC(=O)NC)n2)cc1,test_scaffolds
CCCOc1ccc(-c2csc(NC(=O)CNC(=O)NC)n2)cc1,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2cc(C)c(C)cc2C)cs1,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2ccc(SC)cc2)cs1,test_scaffolds
Cc1ccc(-c2csc(NC(=O)Cc3ccc[nH]3)n2)s1,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2ccc(OC)c(F)c2)cs1,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2cc(C)ccc2OC)cs1,test_scaffolds
CCOc1ccc(-c2csc(NC(=O)CNC(=O)NC)n2)cc1,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2ccccc2C)cs1,test_scaffolds
CCOc1ccccc1-c1csc(NC(=O)CNC(=O)NC)n1,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2ccccc2OC)cs1,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2ccc(OC(C)C)cc2)cs1,test_scaffolds
CC1CCCC(NC(=O)CN2CCN(C(=O)Cc3ccc[nH]3)CC2)C1,test_scaffolds
CC(NC(=O)Cc1ccc[nH]1)c1nc(-c2cccnc2)cs1,test_scaffolds
CNC(=O)NCC(=O)N(Cc1ccccc1)C1CCCCC1,test_scaffolds
O=C(Cc1ccc[nH]1)NC(Cc1ccccc1)C(=O)Nc1ccccc1,test_scaffolds
Cc1ccc2c(c1)N(C(=O)Cc1ccc[nH]1)CCC2,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCC(CN2CCc3ccccc32)CC1,test_scaffolds
CNC(=O)NCC(=O)N1CCC(CN2CCc3ccccc32)CC1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(Cc2ccccc2)CC1C,test_scaffolds
CNC(=O)NCC(=O)N1CCC(c2nc(C(C)(C)C)cs2)CC1,test_scaffolds
CC(C)CC(C)(NC(=O)c1ccnc(OC2CCC2)c1)C(N)=O,test_scaffolds
CCOC(=O)C(C)(C)N(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCc2ccc(Br)cc21,test_scaffolds
CC(CC1CC1)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(CCN1CCOCC1)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
COC(=O)C(C)CN(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)NCC(=O)NCc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
COCC(=O)Nc1ccc(OC(=O)Cc2ccc[nH]2)cc1,test_scaffolds
Cc1nc2cc(=O)[nH]n2c(C)c1CNC(=O)c1scnc1C1CC1,test_scaffolds
CNC(=O)NCC(=O)NC1(c2ccccc2)CCCC1,test_scaffolds
Cc1nn(C)c2[nH]nc(NC(=O)Cc3ccc[nH]3)c12,test_scaffolds
CC(C(N)=O)N1CCN(C(=O)c2ccnc(OC3CCC3)c2)CC1,test_scaffolds
CC=CCCNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
COCC(C)N1CCN(C(=O)c2ccnc(OC3CCC3)c2)CC1,test_scaffolds
O=C(c1ccnc(OC2CCC2)c1)N(CC1CC1)CC1CC1,test_scaffolds
CCc1nn(C)c2[nH]nc(NC(=O)Cc3ccc[nH]3)c12,test_scaffolds
CN(C)S(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc[nH]1)CC2,test_scaffolds
NC(=O)NCCNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
NC(=O)NCCNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
NC(=O)NCCNC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(=O)NCCCN(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
COc1ccc(C)cc1NC(=O)C1CCCN1C(=O)Cc1ccc[nH]1,test_scaffolds
CCCCS(=O)(=O)NCC(=O)N1CC=C(c2cccs2)CC1,test_scaffolds
CNC(=O)NCC(=O)N1CC=C(c2cccs2)CC1,test_scaffolds
CCOc1ccc(F)c(C(=O)NCc2ccc(=O)[nH]c2)c1F,test_scaffolds
Cc1nncn1CCNC(=O)CCCn1ccc2cc(Cl)ccc21,test_scaffolds
C=CCCCN(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCn1ccc2ccc(NC(=O)Cc3ccc[nH]3)cc21,test_scaffolds
CCC(COC)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(Cc2ccc(Cl)cc2)C(=O)C1,test_scaffolds
COC(=O)C1CCCC1NC(=O)Cc1ccc[nH]1,test_scaffolds
O=C(Cc1ccc[nH]1)NCc1nc(C(F)(F)F)cs1,test_scaffolds
Cc1ccc(NC(=O)Cc2ccc[nH]2)cc1OCC1CCOCC1,test_scaffolds
CC1(C)C(NC(=O)c2ccnc(OC3CCC3)c2)C2CCOC21,test_scaffolds
CNC(=O)NCC(=O)NCCNc1ccc2ccccc2n1,test_scaffolds
Cc1sc(CCNC(=O)Cc2ccc[nH]2)nc1-c1ccccc1,test_scaffolds
CNC(=O)NCC(=O)NCCc1nc(-c2ccccc2)c(C)s1,test_scaffolds
CCc1nc(C)c(C(C)N(C)C(=O)Cc2ccc[nH]2)s1,test_scaffolds
Cc1ccc(C2CCCCN2C(=O)Cc2ccc[nH]2)o1,test_scaffolds
CCc1ccc(C2CCCCN2C(=O)Cc2ccc[nH]2)o1,test_scaffolds
CN(CC(F)(F)F)C(=O)CNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)C(O)CCNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CNC(=O)NCC(=O)Nc1ccc(COCc2ccccc2)cc1,test_scaffolds
Cn1cc(-c2csc(NC(=O)Cc3ccc[nH]3)n2)cn1,test_scaffolds
CCOC1CC(NC(=O)Cc2ccc[nH]2)C12CCC2,test_scaffolds
COC(C)(C)CC(C)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)(C)OC(=O)NCC1CCCC1NC(=O)Cc1ccc[nH]1,test_scaffolds
CNC(=O)Cn1ccc2ccc(NC(=O)Cc3ccc[nH]3)cc21,test_scaffolds
CNC(=O)NCC(=O)N1CCN(C(C)c2ccc(Cl)cc2)CC1,test_scaffolds
COC(C)(C)CNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CN(C(=O)OC(C)(C)C)c1ccc(OC(=O)Cc2ccc[nH]2)cc1,test_scaffolds
O=C(NCCC1CC1)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCc2c(cccc2N2CCOC2=O)C1,test_scaffolds
CNC(=O)NCC(=O)N(CCc1ccc(C)cc1)CC1CCCO1,test_scaffolds
O=C(c1ccnc(OC2CCC2)c1)N1CCC2(CCCC2)C1,test_scaffolds
COc1ccccc1-c1noc(C(C)NC(=O)Cc2ccc[nH]2)n1,test_scaffolds
CC(NC(=O)Cc1ccc[nH]1)c1nc(-c2cccc(F)c2)no1,test_scaffolds
O=C(NCCC(F)(F)F)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(NC(=O)Cc1ccc[nH]1)c1nc(-c2ccc(Cl)cc2)no1,test_scaffolds
CC(C)(O)CNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)(O)CNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CC(O)CC(C)(C)CNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(Nc1ccccc1-c1ncc[nH]1)c1cccc(OCC(F)F)n1,test_scaffolds
CNC(=O)NCC(=O)N1CC(OCc2cccc3ccccc23)C1,test_scaffolds
CCCn1ccc2ccc(NC(=O)Cc3ccc[nH]3)cc21,test_scaffolds
O=C(NCC(F)F)c1ccnc(OC2CCC2)c1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(CC2CC2)c2ccccc21,test_scaffolds
O=C(Nc1c(F)cccc1NC1CC1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1c(F)cccc1NC1CC1,test_scaffolds
CN(CC(C)(C)O)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CN(CC(C)(C)O)C(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CC(C)CNC(=O)C1(NC(=O)Cc2ccc[nH]2)CCCC1,test_scaffolds
COc1ccc(-c2csc(CNC(=O)Cc3ccc[nH]3)c2)cc1,test_scaffolds
CNC(=O)NCC(=O)NCc1ccc(-c2ccc(OC)cc2)s1,test_scaffolds
COCC(O)CN(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCc1cnc(CN(C)C(=O)Cc2ccc[nH]2)s1,test_scaffolds
CNC(=O)C(C)CN(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCC(C)CN(CC)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C1CC(NC(=O)C2(c3ccc(F)cc3F)CCCC2)CN1C1CC1,test_scaffolds
CCc1cc(N2CCC(NC(=O)Cc3ccc[nH]3)CC2)ncn1,test_scaffolds
N#CC(NC(=O)c1scnc1C1CC1)C1CCCCC1,test_scaffolds
N#CC(NC(=O)c1ccc(-n2ccnn2)cc1)C1CCCCC1,test_scaffolds
CNC(=O)NCC(=O)Nc1nc(-c2cc(C)c(F)cc2F)cs1,test_scaffolds
O=C(NCC1CCCN(C(=O)Cc2ccc[nH]2)C1)c1ccccc1,test_scaffolds
O=C(Cc1ccc[nH]1)NCCCNC(=O)C1CCC1,test_scaffolds
O=C(Cc1ccc[nH]1)NC1(C(=O)NCC2CC2)CCCC1,test_scaffolds
CC(C)C1OCCCC1CNC(=O)Cc1ccc[nH]1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(Cc2cccc(O)c2)CC1,test_scaffolds
CCc1cnc(C(C)NC(=O)Cc2ccc[nH]2)s1,test_scaffolds
CC(C)(C)C(C#N)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(c1ccnc(OC2CCC2)c1)N1CC2CCCCC2C1,test_scaffolds
CNC(=O)NCC(=O)Nc1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
O=C1NCC2CN(C(=O)C3(c4ccc(F)cc4F)CCCC3)CCN12,test_scaffolds
Cc1cnc(C(C)(C)NC(=O)Cc2ccc[nH]2)s1,test_scaffolds
CCOC(=O)CN(C(=O)Cc1ccc[nH]1)C1CCCC1,test_scaffolds
CC1CN(C)c2ccccc2CN1C(=O)Cc1ccc[nH]1,test_scaffolds
CC(C)C(CNC(=O)Cc1ccc[nH]1)c1cccnc1,test_scaffolds
CCC(NC(=O)c1ccnc(OC2CCC2)c1)C(=O)OC,test_scaffolds
CCC(NC(=O)C1(c2ccc(F)cc2F)CCCC1)C(=O)OC,test_scaffolds
CNC(=O)NCC(=O)N(CC1CCC1)c1ccccc1,test_scaffolds
CC(C)C(=O)Nc1ccc(OC(=O)Cc2ccc[nH]2)cc1,test_scaffolds
O=C1CCCCC1C1CCCCCN1C(=O)c1scnc1C1CC1,test_scaffolds
CC(C)(C)C(NC(=O)c1ccnc(OC2CCC2)c1)C(N)=O,test_scaffolds
CN(CC(O)C1CC1)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
Cc1ccc(CNC(=O)Cc2ccc[nH]2)c(OCC2CC2)c1,test_scaffolds
CNC(=O)NCC(=O)NCc1ccc(C)cc1OCC1CC1,test_scaffolds
CCC1CN(C)c2ccccc2CN1C(=O)Cc1ccc[nH]1,test_scaffolds
CNC(=O)NCC(=O)N(Cc1ccccc1)CC(O)c1cccs1,test_scaffolds
Cc1ccn2c(=NC(=O)c3ccnc(OC4CCC4)c3)[nH]nc2c1,test_scaffolds
CNC(=O)NCC(=O)Nc1ccc2nc(N(C)C)oc2c1,test_scaffolds
CC(CCCO)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(CCCO)NC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
COC(=O)C(C)(C)CNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CCOC(=O)c1sc(C(C)NC(=O)Cc2ccc[nH]2)nc1C,test_scaffolds
O=C(Cc1ccc[nH]1)N1CCc2c(Cl)cccc21,test_scaffolds
CC(C)C(CCO)NC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
Cc1ccc(CNC(=O)Cc2ccc[nH]2)c(OCC2CCCO2)c1,test_scaffolds
CNC(=O)NCC(=O)N1CCN(c2cccs2)CC1,test_scaffolds
CCOc1ccc(F)c(C(=O)NC(C)CC(=O)c2ccccc2)c1F,test_scaffolds
C#CCCCCNC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C1CN(C(=O)Cc2ccc[nH]2)C2CCCCC2N1,test_scaffolds
O=C(Nc1ccc(F)cc1NC1CC1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(Cc1ccc[nH]1)Nc1ccc(F)cc1NC1CC1,test_scaffolds
CNC(=O)NCC(=O)NC(C)c1ccc(OCC2CC2)c(F)c1,test_scaffolds
O=C(NC1CC=CC1)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(C)OC(=O)C(C)N(C)C(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CC(c1cccc(O)c1)N(C)C(=O)Cc1cccc(OCC#N)c1,test_scaffolds
COCC(C)(C#N)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
O=C(NCC1(CCO)CCCCC1)c1ccc(-n2ccnn2)cc1,test_scaffolds
NC(=O)COCCNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
CCOC(=O)CC(C)NC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
COC(=O)C(C)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
CN(C(=O)Cc1ccc[nH]1)c1ccc2c(c1)CCO2,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1CC1CN2CCCCC2CO1,test_scaffolds
O=C1C(n2c(=O)[nH]c3ccccc3c2=O)CCCN1Cc1ccccc1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)Nc1ccc2c(c1)OCO2,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCCc2cc(F)ccc2F)cc1,test_scaffolds
O=C(NCc1ccco1)c1ccc(OCC(F)F)nc1,test_scaffolds
Cc1c(C(=O)N2CCCc3ccccc32)cnn1-c1ccncc1,test_scaffolds
Cc1c(C(=O)N2CCCCCC2)cnn1-c1ccncc1,test_scaffolds
Cc1c(C(=O)N2CCN(C)CC2)cnn1-c1ccncc1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NC(C)c1ccccc1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NCc1ccc(Cl)cc1,test_scaffolds
CCN1CCN(C(=O)c2cnn(-c3ccncc3)c2C)CC1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)N(C)Cc1ccccc1,test_scaffolds
C=CCCc1csc(-c2cnc3ccccn23)n1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NCc1ccccc1,test_scaffolds
Cc1c(C(=O)NC2CCCCC2)cnn1-c1ccncc1,test_scaffolds
Cc1ccc2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)n2c1,test_scaffolds
CCN(C(C)=O)c1nc(-c2nc3ccc(C)c(C)c3[nH]2)cs1,test_scaffolds
CC(=O)N(c1nc(-c2nc3ccc(C)c(C)c3[nH]2)cs1)C1CC1,test_scaffolds
CC(=O)N(C)c1nc(-c2nc3ccc(C)c(C)c3[nH]2)cs1,test_scaffolds
Cc1ccc2nc(-c3ccc(-n4cncn4)cc3)[nH]c2c1C,test_scaffolds
O=C(CCCc1cc(F)ccc1F)Nc1cccc(O)c1,test_scaffolds
N#Cc1ccccc1Oc1ccc(C(=O)N2CCOCC2)cc1Cl,test_scaffolds
CC(=O)N1CCN(C(=O)CCCc2cc(F)ccc2F)CC1,test_scaffolds
CC(=O)N1CCN(C(=O)c2cnn(-c3ccncc3)c2C)CC1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)CCCc2cc(F)ccc2F)c1,test_scaffolds
Cc1c(C(=O)NCc2ccncc2)cnn1-c1ccncc1,test_scaffolds
O=C(Cn1c(C2CCCCC2)nc2ccccc21)NCc1cccnc1,test_scaffolds
Cc1ccc2ncc(C(=O)NCc3cccnc3)n2c1,test_scaffolds
COc1cccc(C(=O)NCCCN2CCOCC2)c1F,test_scaffolds
Cc1ccc2ncc(C(=O)NCCCN3CCOCC3)n2c1,test_scaffolds
NC(=O)c1ccc(NC(=O)CCCc2cc(F)ccc2F)cc1,test_scaffolds
c1ccc2c(c1)CCCC2NCC1CN2CCCCC2CO1,test_scaffolds
CCOC(=O)N1CCN(C(=O)CCCc2cc(F)ccc2F)CC1,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2cnn(-c3ccncc3)c2C)CC1,test_scaffolds
COc1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1F,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NCc1ccccc1Cl,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NCc1cccc(Cl)c1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NC1CC1,test_scaffolds
Cc1c(C(=O)NCCN2CCOCC2)cnn1-c1ccncc1,test_scaffolds
O=C(NCCN1CCOCC1)c1c[nH]c2cccc(F)c12,test_scaffolds
O=C(NCCc1c[nH]c2ccccc12)c1c[nH]c2cccc(F)c12,test_scaffolds
COc1ccc(NC(=O)c2c[nH]c3cccc(F)c23)cn1,test_scaffolds
CC(NC1CCCN(c2ccccc2F)C1=O)c1cccnc1,test_scaffolds
FC(F)(F)c1nnc2ccc(SCCN3CCOCC3)nn12,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NCc1ccc(F)cc1,test_scaffolds
Cc1c(C(=O)NC2CCCC(C)C2C)cnn1-c1ccncc1,test_scaffolds
Cc1c(C(=O)NC2CCCCC2C)cnn1-c1ccncc1,test_scaffolds
CCCN(CC1CC1)C(=O)c1cnc2ccc(C)cn12,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NCc1ccc(C)cc1,test_scaffolds
O=C1CN(C(=O)CCCc2cc(F)ccc2F)c2ccccc2N1,test_scaffolds
O=c1cc(C2CCC2)ncn1CC(O)COCc1ccccc1,test_scaffolds
O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccnnc1,test_scaffolds
Cc1c(C(=O)NC2CCC(C)CC2)cnn1-c1ccncc1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NCc1ccccc1F,test_scaffolds
Cc1cc2c(SCc3cc(=O)n4ccccc4n3)ncnc2s1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)N(C)Cc1cccc(F)c1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)N(C)Cc1ccccc1C,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)N(C)Cc1ccccc1F,test_scaffolds
Cn1ccnc1SCc1coc(-c2ccc(S(C)(=O)=O)cc2)n1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2ccc(OCC(F)F)nc2)o1,test_scaffolds
CC(C)Cc1ccc(C(C)NC(=O)c2ccnnc2)cc1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(NC(=O)Nc2cccc(F)c2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(NC(=O)Nc2ccccc2)C1,test_scaffolds
O=C(NCC1CCCO1)N1CCc2ccc(Cl)cc2C1,test_scaffolds
COc1ccc(CC(C)CN(C)C(=O)NC(C)c2nncn2C)cc1,test_scaffolds
Cc1ccc2ncc(C(=O)N(C)Cc3cccnc3)n2c1,test_scaffolds
CN1CCc2ccc(NCCN3CCCc4ccccc43)cc2C1=O,test_scaffolds
O=C(NC1CCCCC1)NC1CCCN(Cc2ccccc2)C1=O,test_scaffolds
O=C(NC1CCC(O)CC1)NC1CCCN(Cc2ccccc2)C1=O,test_scaffolds
Cc1ccc(Br)c(NCC(=O)N(C)Cc2ccco2)c1,test_scaffolds
Cc1ccc(Br)c(NCC(=O)NCc2ccco2)c1,test_scaffolds
Cc1c(C(=O)NCC(C)(C)N2CCOCC2)cnn1-c1ccncc1,test_scaffolds
CC(C)(CNC(=O)c1c[nH]c2cccc(F)c12)N1CCOCC1,test_scaffolds
Cc1ccc(Br)c(NCc2nnc(C3CCC3)o2)c1,test_scaffolds
Cc1ccc(Br)c(NCc2nc(-c3ccoc3)no2)c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)CCCc2cc(F)ccc2F)cc1,test_scaffolds
Cc1cc(NCc2nnc(C3CCC3)o2)ccc1C(=O)OC(C)(C)C,test_scaffolds
Cc1c(C(=O)NC(C)c2ccncc2)cnn1-c1ccncc1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NC(C)c1ccccc1C,test_scaffolds
O=C(Nc1cccc2cccnc12)c1c[nH]c2cccc(F)c12,test_scaffolds
Cc1c(C(=O)NCCNC(=O)C2CC2)cnn1-c1ccncc1,test_scaffolds
O=C(NCCc1cccs1)c1ccc(OCC(F)F)nc1,test_scaffolds
COc1cccc(C(=O)NCCc2cccs2)c1F,test_scaffolds
O=C(NCCc1cccs1)c1c[nH]c2cccc(F)c12,test_scaffolds
Cc1cccc(CN2CCN(C(=O)c3cnc4ccc(C)cn34)CC2)c1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NCc1ccccc1C,test_scaffolds
Cc1ccc(NC(=O)NC2CCCN(C(=O)OC(C)(C)C)C2)cc1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(NC(=O)Nc2ccccc2F)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(NC(=O)Nc2ccc(C#N)cc2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(NC(=O)Nc2ccc(F)cc2)C1,test_scaffolds
Cc1cccc(NC(=O)NC2CCCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
Cc1c(C(=O)NCc2nnc3ccccn23)cnn1-c1ccncc1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(NC(=O)Nc2cccc(C#N)c2)C1,test_scaffolds
Cc1ccc2ncc(C(=O)NCc3nnc4ccccn34)n2c1,test_scaffolds
O=C(NCCC(=O)N1CCCC1)c1c(Cl)ccc(Cl)c1Cl,test_scaffolds
COc1cccc(C(=O)NCCC(=O)N2CCCC2)c1F,test_scaffolds
Cc1cc(NC(=O)Nc2cn[nH]c2)ccc1C(=O)OC(C)(C)C,test_scaffolds
Cc1cc(NC(=O)NC2CC2)ccc1C(=O)OC(C)(C)C,test_scaffolds
Cc1cc(NC(=O)Nc2c(C)n[nH]c2C)ccc1C(=O)OC(C)(C)C,test_scaffolds
O=C(Nc1ccncc1)N1CCc2ccc(Cl)cc2C1,test_scaffolds
Cc1csc(NC(=O)N2CCc3ccc(Cl)cc3C2)n1,test_scaffolds
Cc1cc(NC(=O)N2CCc3ccc(Cl)cc3C2)no1,test_scaffolds
O=C(Nc1nccs1)N1CCc2ccc(Cl)cc2C1,test_scaffolds
Cc1cnc(NC(=O)N2CCc3ccc(Cl)cc3C2)s1,test_scaffolds
Cc1ccc2ncc(C(=O)NCCCn3cnc4ccccc43)n2c1,test_scaffolds
O=C(NCC1CN2CCCCC2CO1)Nc1cccc2ccccc12,test_scaffolds
Cc1c(C(=O)NCCSc2ccccc2)cnn1-c1ccncc1,test_scaffolds
Cc1csc(NC(=O)NCC2CN3CCCCC3CO2)n1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)N(C)Cc1ccsc1,test_scaffolds
Cc1cnc(NC(=O)NCC2CN3CCCCC3CO2)s1,test_scaffolds
COc1cccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)c1F,test_scaffolds
COc1cccc(C(=O)NCCn2c(C)nc3ccccc32)c1F,test_scaffolds
O=C(CCCc1cc(F)ccc1F)NCC(=O)NC1CC1,test_scaffolds
COc1cccc(C(=O)Nc2cccc(N3CCCC3=O)c2)c1F,test_scaffolds
Cc1cc(NC(=O)NC2CCCN(Cc3ccccc3)C2=O)no1,test_scaffolds
CN(CC(=O)N1CCOCC1)C(=O)c1c[nH]c2cccc(F)c12,test_scaffolds
O=C(NCC1(c2ccc(F)cc2F)CC1)N1CCOCC1,test_scaffolds
COc1cccc(C(=O)NCCCOC2CCCCC2)c1F,test_scaffolds
O=C(Nc1ccncc1)NC1CCCN(c2ccccc2F)C1=O,test_scaffolds
Cc1csc(NC(=O)NC2CCCN(c3ccccc3F)C2=O)n1,test_scaffolds
Cc1ccc(NC(=O)NC2CCCN(c3ccccc3F)C2=O)s1,test_scaffolds
Cc1c(C(=O)NCC(=O)NCc2ccco2)cnn1-c1ccncc1,test_scaffolds
Cn1nc2n(c1=O)CCN(C(=O)NCC(F)(F)F)C2,test_scaffolds
O=C(CCCc1cc(F)ccc1F)NCCc1nnc2ccccn12,test_scaffolds
Cc1cc(C)c(C(=O)NCCCOCc2ccco2)c(C)c1,test_scaffolds
COc1cccc(C(=O)Oc2cccc(NC(C)=O)c2)c1F,test_scaffolds
COc1cccc(C(=O)Oc2ccc(NC(C)=O)cc2)c1F,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1cccc(OC)c1F,test_scaffolds
COc1ccccc1OC(=O)c1cccc(OC)c1F,test_scaffolds
COc1cccc(C(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1F,test_scaffolds
NC(=O)c1ccccc1NC(=O)CCCc1cc(F)ccc1F,test_scaffolds
Nc1ccc2c(NCCc3ccc4c(c3)CCO4)ncnc2n1,test_scaffolds
O=C(CCCc1cc(F)ccc1F)Nc1nccs1,test_scaffolds
NC(=O)c1cccc(NC(=O)CCCc2cc(F)ccc2F)c1,test_scaffolds
Cc1ccc2ncc(-c3nc(CC(=O)NCc4ccccc4)no3)n2c1,test_scaffolds
COc1ccccc1-c1noc(-c2cnc3ccc(C)cn23)n1,test_scaffolds
COc1ccc(-c2noc(-c3cnc4ccc(C)cn34)n2)cc1OC,test_scaffolds
COc1ccc(-c2noc(-c3cnc4ccc(C)cn34)n2)c(OC)c1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2cccc(OC)c2F)cc1,test_scaffolds
Cc1c(-c2nc(-c3ccsc3)no2)cnn1-c1ccncc1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)N(C)C(C)c1ccccc1,test_scaffolds
CN(CC(=O)NC1CC1)C(=O)CCCc1cc(F)ccc1F,test_scaffolds
CC(=O)N(CCc1ccccc1)Cc1nc(C2CCCCC2)no1,test_scaffolds
Cc1ccc2ncc(C(=O)N(C)Cc3ccccc3N3CCCC3)n2c1,test_scaffolds
Cn1ccc(NC(=O)c2ccc(OCC(F)F)nc2)n1,test_scaffolds
c1ccc(COc2ccc(-c3noc(-c4ccnnc4)n3)cc2)cc1,test_scaffolds
c1cncc(COc2ccc(-c3noc(-c4ccnnc4)n3)cc2)c1,test_scaffolds
CCNC(=O)N1CCN(C(=O)CCCc2cc(F)ccc2F)CC1,test_scaffolds
CCNC(=O)N1CCN(C(=O)c2cnn(-c3ccncc3)c2C)CC1,test_scaffolds
Cc1c(C(=O)NC(C)c2nnc3ccccn23)cnn1-c1ccncc1,test_scaffolds
O=C(Cc1noc(CCCc2cc(F)ccc2F)n1)NC1CCCC1,test_scaffolds
COc1cccc(-c2noc(-c3cnc4ccc(C)cn34)n2)c1,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)CCCc2cc(F)ccc2F)CC1,test_scaffolds
FC(F)COc1ccc(-c2nc(C3CCOC3)no2)cn1,test_scaffolds
CC(=O)N(CCc1ccccc1)Cc1nc(-c2cnccn2)no1,test_scaffolds
Cc1ccc2ncc(-c3nc(-c4ccc5c(c4)CCO5)no3)n2c1,test_scaffolds
CCn1nccc1C=Cc1nc(-c2ccc(C#N)cn2)no1,test_scaffolds
N#Cc1ccc(-c2noc(-c3cc4cc(F)ccc4o3)n2)nc1,test_scaffolds
Cc1cc(-c2nc(-c3ccc(C#N)cn3)no2)c(C)o1,test_scaffolds
N#Cc1ccc(-c2noc(C3Cc4ccccc4C(=O)O3)n2)nc1,test_scaffolds
COc1cccc2c(C)c(-c3nc(-c4ccc(C#N)cn4)no3)oc12,test_scaffolds
N#Cc1ccc(-c2noc(CNC(=O)NC3CCCCC3)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(C(=O)Nc3ccccc3)n2)nc1,test_scaffolds
Cc1occc1-c1nc(-c2ccc(C#N)cn2)no1,test_scaffolds
CCn1nnc2cc(-c3nc(-c4ccc(C#N)cn4)no3)ccc21,test_scaffolds
N#Cc1ccc(-c2noc(CCCc3cc(F)ccc3F)n2)nc1,test_scaffolds
Cc1nc(CC(C)C)c(-c2nc(-c3ccc(C#N)cn3)no2)s1,test_scaffolds
N#Cc1ccc(-c2noc(C3(c4cccc(F)c4)CCC3)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(-c3cc4ccccc4o3)n2)nc1,test_scaffolds
CC(C)c1ncc(Cl)c(-c2nc(-c3ccc(C#N)cn3)no2)n1,test_scaffolds
CC(NC(=O)CC1CCCCC1)c1nc(-c2ccc(C#N)cn2)no1,test_scaffolds
Cc1ccc2oc(-c3nc(-c4ccc(C#N)cn4)no3)cc2c1,test_scaffolds
Cc1nc(C)c(Cc2nc(-c3ccc(C#N)cn3)no2)c(=O)[nH]1,test_scaffolds
N#Cc1ccc(-c2noc(-c3ccc(-n4ccnc4)cc3)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(CCCc3ccccc3)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(-c3cc4cc(Cl)ccc4o3)n2)nc1,test_scaffolds
CC(C)n1cnnc1SCc1nc(-c2ccc(C#N)cn2)no1,test_scaffolds
COCc1nc(C)c(-c2nc(-c3ccc(C#N)cn3)no2)s1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NCc1ccc(C)c(F)c1,test_scaffolds
CC(c1cccnc1)c1nc(-c2ccc(C#N)cn2)no1,test_scaffolds
N#Cc1ccc(-c2noc(CN3CCCOC3=O)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(-c3cnc(-c4ccsc4)s3)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(-c3cccc(-n4cccn4)c3)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(C3CC3c3cccc4ccccc34)n2)nc1,test_scaffolds
CCN1CCN(Cc2nc(-c3ccc(C#N)cn3)no2)C(=O)C1=O,test_scaffolds
O=C(Nc1cccc(-n2cnnn2)c1)c1ccc(OCC(F)F)nc1,test_scaffolds
CC1CC1C(=O)Nc1ccc(-c2nc(-c3ccc(C#N)cn3)no2)cc1,test_scaffolds
N#Cc1ccc(-c2noc(CC(NC(N)=O)c3cccs3)n2)nc1,test_scaffolds
CC1Oc2ccccc2N(Cc2nc(-c3ccc(C#N)cn3)no2)C1=O,test_scaffolds
Cc1ccsc1C1CC1c1nc(-c2ccc(C#N)cn2)no1,test_scaffolds
CNS(=O)(=O)c1cc(-c2nc(-c3ccc(C#N)cn3)no2)co1,test_scaffolds
N#Cc1ccc(-c2noc(C3(c4ccc(F)cc4)CCC3)n2)nc1,test_scaffolds
COC(C)c1nc(C)c(-c2nc(-c3ccc(C#N)cn3)no2)s1,test_scaffolds
CNS(=O)(=O)c1cc(-c2nc(-c3ccc(C#N)cn3)no2)c(C)o1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)c2c[nH]c3cccc(F)c23)CC1,test_scaffolds
COc1cccc(C(=O)N2CCN(CCc3ccccc3)CC2)c1F,test_scaffolds
N#Cc1ccc(-c2noc(Cn3c(=O)[nH]c4ccccc4c3=O)n2)nc1,test_scaffolds
Cc1c(-c2nc(-c3ccc(C#N)cn3)no2)oc2ccccc12,test_scaffolds
N#Cc1ccc(-c2noc(COCC=Cc3ccccc3)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(CCCNC(=O)c3cccnc3)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(-c3cc4cccc(Cl)c4o3)n2)nc1,test_scaffolds
CCCc1ncc(-c2nc(-c3ccc(C#N)cn3)no2)s1,test_scaffolds
COc1nc(-c2nc(-c3ccc(C#N)cn3)no2)cc2ccccc12,test_scaffolds
COc1cccc2cc(-c3nc(-c4ccc(C#N)cn4)no3)oc12,test_scaffolds
N#Cc1ccc(-c2noc(Cc3ccc4c(c3)OCO4)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(CCCc3ccc4c(c3)CC(=O)N4)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(-c3cccc(NC(=O)NC4CC4)c3)n2)nc1,test_scaffolds
COc1ccc(CCCc2nc(-c3ccc(C#N)cn3)no2)cc1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NCc1ccc(F)c(C)c1,test_scaffolds
N#Cc1ccc(-c2noc(COc3ccc4ccc(=O)oc4c3)n2)nc1,test_scaffolds
CN(C)S(=O)(=O)c1cc(-c2nc(-c3ccc(C#N)cn3)no2)co1,test_scaffolds
Cc1cnn(Cc2cc(-c3nc(-c4ccc(C#N)cn4)no3)no2)c1,test_scaffolds
Cn1cc(C=Cc2nc(-c3ccc(C#N)cn3)no2)c2ccccc21,test_scaffolds
N#Cc1ccc(-c2noc(CCC3CCCOC3)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(-c3ccc(Cn4ccccc4=O)o3)n2)nc1,test_scaffolds
COc1ccccc1CC(C)Cc1nc(-c2ccc(C#N)cn2)no1,test_scaffolds
N#Cc1ccc(-c2noc(-c3csc(-c4ccoc4)n3)n2)nc1,test_scaffolds
COc1cccc(C(=O)N2CCN(C(C)C(=O)NC3CC3)CC2)c1F,test_scaffolds
Cc1ccc(C2CC2c2nc(-c3ccc(C#N)cn3)no2)s1,test_scaffolds
Cc1nc(-c2ccsc2)ccc1-c1nc(-c2ccc(C#N)cn2)no1,test_scaffolds
Cc1ccc(Cc2nc(-c3ccc(C#N)cn3)no2)cn1,test_scaffolds
CCc1ncc(-c2nc(-c3ccc(C#N)cn3)no2)s1,test_scaffolds
Cn1nnc2cc(-c3nc(-c4ccc(C#N)cn4)no3)ccc21,test_scaffolds
Cc1ncsc1-c1nc(-c2ccc(C#N)cn2)no1,test_scaffolds
Cc1c(C(=O)NCC2(c3ccccc3)CC2)cnn1-c1ccncc1,test_scaffolds
COc1cccc(C(=O)NCC2(c3ccccc3)CC2)c1F,test_scaffolds
CC1CN(C(C)(C)CNC(=O)c2c[nH]c3cccc(F)c23)CC(C)O1,test_scaffolds
N#Cc1ccc(-c2noc(Cc3csc(-c4cccnc4)n3)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(CCC3CCCC3)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(-c3cc(=O)c4ccccc4o3)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(Cn3cc(C(F)(F)F)ccc3=O)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(C3(c4ccccc4)CCC3)n2)nc1,test_scaffolds
COc1ccc(CNC(=O)c2cnc3ccc(C)cn23)cn1,test_scaffolds
N#Cc1ccc(-c2noc(C3CCCOC3)n2)nc1,test_scaffolds
CC(CC1CCCC1)c1nc(-c2ccc(C#N)cn2)no1,test_scaffolds
Cc1nc(CC(C)C)sc1-c1nc(-c2ccc(C#N)cn2)no1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2cccc(OC)c2F)c1,test_scaffolds
N#Cc1ccc(-c2noc(Cn3cccc(C(F)(F)F)c3=O)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(-c3ccc4c(c3)CCO4)n2)nc1,test_scaffolds
Cc1nc(C)c(-c2nc(-c3ccc(C#N)cn3)no2)s1,test_scaffolds
N#Cc1ccc(-c2noc(-c3ccc(NC(=O)C4CC4)cc3)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(Cn3ccccc3=O)n2)nc1,test_scaffolds
COc1ccc2oc(-c3nc(-c4ccc(C#N)cn4)no3)c(C)c2c1,test_scaffolds
COc1cccc(C(=O)N2CCCC2c2ccccc2)c1F,test_scaffolds
CC(C)c1ncc(-c2nc(-c3ccc(C#N)cn3)no2)s1,test_scaffolds
CCc1ncsc1-c1nc(-c2ccc(C#N)cn2)no1,test_scaffolds
CC(Cc1cccs1)c1nc(-c2ccc(C#N)cn2)no1,test_scaffolds
N#Cc1ccc(-c2noc(-c3cc4cccc(F)c4o3)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(-c3ncoc3-c3cccs3)n2)nc1,test_scaffolds
N#Cc1ccc(-c2noc(CNC(=O)CC3CCCCC3)n2)nc1,test_scaffolds
CC(C)(C)c1ncc(-c2nc(-c3ccc(C#N)cn3)no2)s1,test_scaffolds
COc1cccc(C(=O)NCc2cnn(-c3ccccc3)c2)c1F,test_scaffolds
COc1cccc(C(=O)NCCc2cnn(-c3ccccc3)c2)c1F,test_scaffolds
Cc1ccc2ncc(C(=O)NCCc3cnn(-c4ccccc4)c3)n2c1,test_scaffolds
Cc1cc(C)c(C(=O)NCCCN2CC(C)OC(C)C2)c(C)c1,test_scaffolds
COc1cccc(C(=O)NCCCN2CC(C)OC(C)C2)c1F,test_scaffolds
Cc1ccc2ncc(C(=O)NCCCN3CC(C)OC(C)C3)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)NCCc3cn4ccccc4n3)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3cnc4ccccc4c3)n2c1,test_scaffolds
COc1cccc(C(=O)N2CCCC2c2ccc(F)cc2)c1F,test_scaffolds
CC(C)C(CNC(=O)c1c[nH]c2cccc(F)c12)N1CCOCC1,test_scaffolds
CC(C)CC(CNC(=O)c1c[nH]c2cccc(F)c12)N1CCOCC1,test_scaffolds
NC(=O)Nc1ccc(NC(=O)CCCc2cc(F)ccc2F)cc1,test_scaffolds
CNC(=O)Nc1ccc(NC(=O)CCCc2cc(F)ccc2F)cc1,test_scaffolds
NC(=O)Nc1cccc(NC(=O)CCCc2cc(F)ccc2F)c1,test_scaffolds
COc1cc(CNC(=O)c2cnn(-c3ccncc3)c2C)ccn1,test_scaffolds
Cc1c(C(=O)N(C)Cc2ccncc2)cnn1-c1ccncc1,test_scaffolds
COc1cccc(C(=O)Nc2ccc(NC(=O)NC3CC3)cc2)c1F,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1cnn(-c2ccncc2)c1C,test_scaffolds
CC(NC1CC(C)N(c2ccccc2)C1=O)c1cncc(F)c1,test_scaffolds
CN1C(=O)CCc2cc(C(=O)Nc3ccc(C(N)=O)nc3)ccc21,test_scaffolds
CC(C)Cn1ncc(C(=O)Nc2ccc(C(N)=O)nc2)c1C(F)F,test_scaffolds
COc1cc(C(C)=O)c(OC)cc1OC(=O)C1CCC(F)(F)CC1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2ccccc2N(C)C)cc1,test_scaffolds
COCc1cc(NC(=O)CC2CCC(OC)CC2)ncn1,test_scaffolds
COCc1cc(NC(=O)c2ccc(Cl)c(OC)c2)ncn1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2ccc(F)cc2OC)cc1,test_scaffolds
N#Cc1ccc(OC(=O)C2CCC(F)(F)CC2)c(F)c1,test_scaffolds
N#Cc1ccc(OC(=O)c2ccnc(OCC(F)F)c2)c(F)c1,test_scaffolds
COC1CCC(CC(=O)Oc2ccc(C#N)cc2F)CC1,test_scaffolds
Cc1nc(NC(=O)c2cnn(CC(C)C)c2C(F)F)cc(C2CC2)n1,test_scaffolds
COCc1cccc(NC(=O)NC(C)C(O)c2ccc(OC)cc2)c1,test_scaffolds
COc1cc(C(=O)Nc2nc3ccc(Cl)cn3n2)ccc1Cl,test_scaffolds
COc1ccc(CC(C)C(=O)Nc2nc3ccc(Cl)cn3n2)cc1,test_scaffolds
COCc1ccccc1NC(=O)NC(C)C(O)c1ccc(OC)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)NCC(C)(O)c2ccc(F)cc2)cc1,test_scaffolds
COc1cc(NC(=O)CC2CCC(OC)CC2)ncn1,test_scaffolds
COc1cc(NC(=O)c2ccc(Cl)c(OC)c2)ncn1,test_scaffolds
CCCC1CN(C(=O)Nc2cnc3c(c2)c(C)nn3C)CCO1,test_scaffolds
COC1CCC(CC(=O)N2CC(C)CSc3ccccc32)CC1,test_scaffolds
COC(=O)c1cccc2c1OCCN2C(=O)C1CCC(F)(F)CC1,test_scaffolds
COc1cccc(F)c1OC(=O)C1CCC(F)(F)CC1,test_scaffolds
COc1cccc(F)c1OC(=O)c1ccnc(OCC(F)F)c1,test_scaffolds
COc1cccc(F)c1OC(=O)CC1CCC(OC)CC1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2ccc(OC)c(F)c2)cc1,test_scaffolds
Cc1c(C(=O)N(C)C2CCCCC2)cnn1-c1ccncc1,test_scaffolds
O=C(CCCc1cc(F)ccc1F)Nc1ccccn1,test_scaffolds
COc1cccc(C(=O)NC(C2CC2)C2CC2)c1F,test_scaffolds
Cc1c(C(=O)NCCNC(=O)c2ccccc2)cnn1-c1ccncc1,test_scaffolds
Cc1ccc2ncc(C(=O)NCCNC(=O)c3ccccc3)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)NCCNC(=O)c3ccco3)n2c1,test_scaffolds
O=C1NCc2cccc(NC(=O)C3COc4ccc(F)cc4C3)c21,test_scaffolds
Cc1c(C(=O)Nc2cccc3c2C(=O)NC3)cnn1-c1ccncc1,test_scaffolds
COc1cccc(C(=O)Nc2cccc3c2C(=O)NC3)c1F,test_scaffolds
Cc1c(C(=O)Nc2ccn(-c3ccccc3)n2)cnn1-c1ccncc1,test_scaffolds
O=C(Nc1ccn(-c2ccccc2)n1)c1c[nH]c2cccc(F)c12,test_scaffolds
O=C(Nc1ccccc1N1CCCC1)c1ccc(OCC(F)F)nc1,test_scaffolds
Cc1c(C(=O)Nc2ccccc2N2CCCC2)cnn1-c1ccncc1,test_scaffolds
Cc1cc(C)c(C(=O)N2CCN(Cc3cccnc3)CC2)c(C)c1,test_scaffolds
COc1cccc(C(=O)N2CCN(Cc3cccnc3)CC2)c1F,test_scaffolds
Cn1ncc2c(NCC3CN4CCCCC4CO3)ncnc21,test_scaffolds
O=C(Nc1ccc(-n2ccnc2)cc1)c1c[nH]c2cccc(F)c12,test_scaffolds
Cc1cc(C)c(C(=O)NCCc2cccnc2)c(C)c1,test_scaffolds
COc1cccc(C(=O)NCCc2cccnc2)c1F,test_scaffolds
Cc1nc2ccc(NC(=O)c3ccc(OCC(F)F)nc3)cc2o1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NCc1cccc(C)c1,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)c1ccc(OCC(F)F)nc1,test_scaffolds
COCCOc1ccc(Cl)cc1S(=O)(=O)N1CCCC1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)CCCc2cc(F)ccc2F)cc1,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3ccc(-n4cnnn4)c(C)c3)n2c1,test_scaffolds
O=C(CCCc1cc(F)ccc1F)Nc1ccc2oc(=O)[nH]c2c1,test_scaffolds
COc1ncccc1CNC(=O)c1cnc2ccc(C)cn12,test_scaffolds
CCOc1ncccc1CNC(=O)c1cnc2ccc(C)cn12,test_scaffolds
COCCn1nc(C)c(NC(=O)N(C)Cc2ccc(C)s2)c1C,test_scaffolds
Cc1c(C(=O)N(C)C2CCCCC2C)cnn1-c1ccncc1,test_scaffolds
COCCn1cc(NC(=O)c2c[nH]c3cccc(F)c23)ccc1=O,test_scaffolds
CCN(C(=O)c1cnn(-c2ccncc2)c1C)C1CCCCC1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NCc1cccc(F)c1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NCc1ccc(C)cc1C,test_scaffolds
CCC1CCC(NC(=O)c2cnn(-c3ccncc3)c2C)CC1,test_scaffolds
Cc1c(C(=O)NC2CCCC(C)C2)cnn1-c1ccncc1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NCc1cccc(C#N)c1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NCc1ccc(C#N)cc1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)N(C)Cc1cccc(C#N)c1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)N(C)Cc1ccc(C#N)cc1,test_scaffolds
Cc1c(C(=O)N2CCN(C(C)C)CC2)cnn1-c1ccncc1,test_scaffolds
Cc1c(C(=O)N2CCN(c3cnccn3)CC2)cnn1-c1ccncc1,test_scaffolds
CC(c1ccco1)N(C)C(=O)c1ccc(OCC(F)F)nc1,test_scaffolds
Cc1cc(C)c(C(=O)NCc2ccnn2C)c(C)c1,test_scaffolds
Cn1nccc1CNC(=O)c1c(Cl)ccc(Cl)c1Cl,test_scaffolds
COc1cccc(C(=O)NCc2ccnn2C)c1F,test_scaffolds
Cc1cc(C)c(C(=O)N2CCC(c3nncn3C)CC2)c(C)c1,test_scaffolds
COc1cccc(C(=O)N2CCC(c3nncn3C)CC2)c1F,test_scaffolds
O=C(C(O)c1ccccc1)N(CCO)Cc1ccccc1,test_scaffolds
O=C(CCCc1cc(F)ccc1F)N1CCN(CCO)CC1,test_scaffolds
Cc1c(C(=O)N2CCN(CCO)CC2)cnn1-c1ccncc1,test_scaffolds
CC(C)c1cc(C(=O)N2CCCCC2CCO)n(C)n1,test_scaffolds
Cc1cc(C(=O)N2CCCCC2CCO)nn1-c1ccc(F)cc1F,test_scaffolds
Cc1oc(C(=O)N2CCCCC2CCO)cc1S(=O)(=O)N(C)C,test_scaffolds
Cn1cc(Nc2cccc(C(=O)N3CCCCC3CCO)c2)cn1,test_scaffolds
Cc1ncc(Cl)c(C(=O)N2CCCCC2CCO)n1,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCCCC2CCO)o1,test_scaffolds
COc1cccc(C(=O)NCC(O)CN2CCOCC2)c1F,test_scaffolds
Cc1ccc2ncc(C(=O)NCC(O)CN3CCOCC3)n2c1,test_scaffolds
Cn1cnnc1CNC(=O)C1COc2ccc(F)cc2C1,test_scaffolds
O=S(=O)(Nc1cccc(-c2cn[nH]c2)c1)N1CCCCC1,test_scaffolds
CC1CCCN(S(=O)(=O)Nc2cccc(-c3cn[nH]c3)c2)C1,test_scaffolds
COc1cccc(C(=O)Nc2ccccc2-n2nc(C)cc2C)c1F,test_scaffolds
O=C(NCc1ccnc(-n2cccn2)c1)c1c[nH]c2cccc(F)c12,test_scaffolds
Cc1cc(CN(C)C(=O)C2COc3ccc(F)cc3C2)no1,test_scaffolds
COc1cccc(C(=O)NCC(C)N2CCc3ccccc32)c1F,test_scaffolds
NC(=O)c1cc(NC(=O)CCCc2cc(F)ccc2F)ccc1F,test_scaffolds
O=C1CCc2cc(NC(=O)c3ccc(OCC(F)F)nc3)ccc2N1,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3ccc4c(c3)CCC(=O)N4)n2c1,test_scaffolds
Cc1c(C(=O)NCC(C)N2CCOCC2)cnn1-c1ccncc1,test_scaffolds
CC(CNC(=O)c1c[nH]c2cccc(F)c12)N1CCOCC1,test_scaffolds
CN(C)C(=O)c1ccccc1NC(=O)CCCc1cc(F)ccc1F,test_scaffolds
CC(NCc1cc(F)ccc1Br)c1nnc2ccccn12,test_scaffolds
Fc1ccc(Br)c(CNCCc2nnc3n2CCC3)c1,test_scaffolds
COCCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C)(C)C1,test_scaffolds
CC(Cc1cccs1)NC(=O)c1ccc(OCC(F)F)nc1,test_scaffolds
COc1cccc(C(=O)NC(C)Cc2cccs2)c1F,test_scaffolds
CC(Cc1cccs1)NC(=O)c1c[nH]c2cccc(F)c12,test_scaffolds
Cc1cc(C)c(C(=O)NCCc2c(C)nn(C)c2C)c(C)c1,test_scaffolds
Cc1nn(C)c(C)c1CCNC(=O)CCCc1cc(F)ccc1F,test_scaffolds
Cc1ccc2ncc(C(=O)N(C)Cc3cnn(C)c3)n2c1,test_scaffolds
NC(=O)Cc1ccc(NC(=O)CCCc2cc(F)ccc2F)cc1,test_scaffolds
O=C(C1COc2ccc(F)cc2C1)N1CCOc2ccccc21,test_scaffolds
COc1cccc(C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1F,test_scaffolds
COCCOc1ccc(Cl)cc1S(=O)(=O)N1CCC(C)C1C,test_scaffolds
COCCOc1ccc(NC(=O)c2c[nH]c3cccc(F)c23)cn1,test_scaffolds
CCC(NS(=O)(=O)Cc1cccc2cccnc12)C(=O)OC,test_scaffolds
CN(C)C(=O)N1CCN(C(=O)CCCc2cc(F)ccc2F)CC1,test_scaffolds
Cc1c(C(=O)N2CCN(C(=O)N(C)C)CC2)cnn1-c1ccncc1,test_scaffolds
CCC1CCN(S(=O)(=O)c2cc(Cl)ccc2OCCOC)C1,test_scaffolds
Cc1c(C(=O)N2CCCC2c2ccc[nH]2)cnn1-c1ccncc1,test_scaffolds
Cc1c(NC(=O)CCCc2cc(F)ccc2F)cccc1C(N)=O,test_scaffolds
CS(=O)(=O)c1ccc(-c2nc(COc3ccccc3F)co2)cc1,test_scaffolds
Cc1ccc(OCc2coc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1,test_scaffolds
Cc1cccc(OCc2coc(-c3ccc(S(C)(=O)=O)cc3)n2)c1,test_scaffolds
Cc1ccccc1OCc1coc(-c2ccc(S(C)(=O)=O)cc2)n1,test_scaffolds
CS(=O)(=O)c1ccc(-c2nc(COc3ccc(F)cc3)co2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(-c2nc(COc3ccccc3)co2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(-c2nc(COc3cccc(F)c3)co2)cc1,test_scaffolds
COc1cccc(C(=O)Nc2ccccc2-n2cccn2)c1F,test_scaffolds
Cc1ccc(C)c(OCC(=O)N2CCC3(CC2)OCCO3)c1C,test_scaffolds
CC(C)c1noc(CCNCc2cc(F)ccc2Br)n1,test_scaffolds
Cc1ccc(CCNCc2cc(F)ccc2Br)cn1,test_scaffolds
Cc1ccc2ncc(C(=O)N(C)C(C)C3CC3)n2c1,test_scaffolds
CCC1CCCCC1NC(=O)c1cnn(-c2ccncc2)c1C,test_scaffolds
Cc1cc(C)c(C)c(OCC(=O)N2CCC3(CC2)OCCO3)c1,test_scaffolds
FC(F)Cn1cc(NCc2ccccc2-n2cccn2)cn1,test_scaffolds
CCCn1c(CNc2cnn(CC(F)F)c2)nc2ccccc21,test_scaffolds
Cn1c(CNc2cnn(CC(F)F)c2)nc2cc(Cl)ccc21,test_scaffolds
O=C(COc1cc(F)cc(F)c1)N1CCC2(CC1)OCCO2,test_scaffolds
FC(F)Cn1cc(NCc2coc(-c3ccccc3)n2)cn1,test_scaffolds
Cc1cc(C#N)ccc1OCC(=O)N1CCC2(CC1)OCCO2,test_scaffolds
Cc1ccc(-c2nc(CNc3cnn(CC(F)F)c3)co2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(CNc2cnn(CC(F)F)c2)[nH]1,test_scaffolds
FC(F)Cn1cc(NCc2cnc(-c3cccnc3)s2)cn1,test_scaffolds
FC(F)Cn1cc(NCC2=Cc3cc(Cl)ccc3OC2)cn1,test_scaffolds
Cc1cc(CNc2cnn(CC(F)F)c2)ccc1Oc1cccnc1,test_scaffolds
CC1(C)Cc2cc(CNc3cnn(CC(F)F)c3)ccc2O1,test_scaffolds
Cc1ccc(C(C)NC(=O)c2ccc(OCC(F)F)nc2)o1,test_scaffolds
CCCn1cc(NCc2ccccc2-n2cccn2)cn1,test_scaffolds
O=C(Cn1ccc(-c2ccsc2)n1)N1CCC2(CC1)OCCO2,test_scaffolds
CCCn1cc(NCc2nc3ccccc3n2CCC)cn1,test_scaffolds
CCCn1cc(NCc2nc3cc(Cl)ccc3n2C)cn1,test_scaffolds
Cc1ccc2ncc(C(=O)NCCCn3c(C)nc4ccccc43)n2c1,test_scaffolds
CCCn1cc(NCc2coc(-c3ccccc3)n2)cn1,test_scaffolds
CCCn1cc(NCc2coc(-c3ccc(C)cc3)n2)cn1,test_scaffolds
CCCn1cc(NCc2ccc(C(=O)N(C)C)[nH]2)cn1,test_scaffolds
CCCn1cc(NCc2cnc(-c3cccnc3)s2)cn1,test_scaffolds
CCCn1cc(NCc2c(C(C)C)nn(C)c2N2CCOCC2)cn1,test_scaffolds
CCCn1cc(NCc2ccc3c(c2)CC(C)(C)O3)cn1,test_scaffolds
O=C(COc1cccc(-n2ccnc2)c1)N1CCC2(CC1)OCCO2,test_scaffolds
Cc1ccc(OCC(=O)N2CCC3(CC2)OCCO3)c(Cl)c1,test_scaffolds
c1ccc(-n2cccn2)c(NCc2cnc3ncccn23)c1,test_scaffolds
CN(C)C(=O)c1ccc(CNc2ccccc2-n2cccn2)[nH]1,test_scaffolds
Cc1ncccc1CNc1ccccc1-n1cccn1,test_scaffolds
CCCc1ccc(OCC(=O)N2CCC3(CC2)OCCO3)cc1,test_scaffolds
Cc1cc(OCC(=O)N2CCC3(CC2)OCCO3)ccc1F,test_scaffolds
Cc1cc(F)ccc1OCC(=O)N1CCC2(CC1)OCCO2,test_scaffolds
Cc1cc(C)n(-c2ccccc2NCc2cnc3ncccn23)n1,test_scaffolds
Cc1cc(C)n2c(CNc3ccccc3-n3nc(C)cc3C)cnc2n1,test_scaffolds
O=C(NCCNC(=O)c1c[nH]c2cccc(F)c12)c1cccnc1,test_scaffolds
Cc1cc(C)n(-c2ccccc2NCc2cc[nH]n2)n1,test_scaffolds
Cc1cc(C)n(-c2ccccc2NCc2ccc(C(=O)N(C)C)[nH]2)n1,test_scaffolds
Cc1cc(C)n(-c2ccccc2NCc2cccnc2)n1,test_scaffolds
Cc1cc(C)n(-c2ccccc2NCc2cccn2C)n1,test_scaffolds
Cc1cc(C)n(-c2ccccc2NCc2cccnc2C)n1,test_scaffolds
O=S(=O)(c1cccnc1)N1CCc2ccc(Cl)cc2C1,test_scaffolds
CC(C)(C)n1cc(NCc2csc(-c3ccco3)n2)cn1,test_scaffolds
N#Cc1ccc(S(=O)(=O)N2CCc3ccc(Cl)cc3C2)cn1,test_scaffolds
Cc1cc(C)c(C(=O)N2CCN(Cc3c(C)noc3C)CC2)c(C)c1,test_scaffolds
COc1ccc(CC(C)CN(C)S(=O)(=O)c2cnn(C)c2)cc1,test_scaffolds
COc1cccc(C(=O)N2CCN(Cc3c(C)noc3C)CC2)c1F,test_scaffolds
CC(C)Cn1cc(NCc2ccccc2-n2cccn2)cn1,test_scaffolds
CCCn1c(CNc2cnn(CC(C)C)c2)nc2ccccc21,test_scaffolds
CC(C)Cn1cc(NCc2nc3cc(Cl)ccc3n2C)cn1,test_scaffolds
CC(C)Cn1cc(NCc2csc(-c3ccco3)n2)cn1,test_scaffolds
CC(C)Cn1cc(NCc2nc3ccccc3n2C)cn1,test_scaffolds
CC(C)Cn1cc(NCc2coc(-c3ccccc3)n2)cn1,test_scaffolds
Cc1cc(CSc2ncnc3sc(C)cc23)no1,test_scaffolds
CC(C)Cn1cc(NCc2ccc(C(=O)N(C)C)[nH]2)cn1,test_scaffolds
CC(C)Cn1cc(NCc2cnc(-c3cccnc3)s2)cn1,test_scaffolds
CC(C)Cn1cc(NCC2=Cc3ccccc3OC2)cn1,test_scaffolds
COc1cc(CNc2cnn(CC(C)C)c2)cc2c1OCO2,test_scaffolds
CC(C)Cn1cc(NCc2ccc3c(c2)CCO3)cn1,test_scaffolds
NC(=O)Cc1ccccc1NC(=O)CCCc1cc(F)ccc1F,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)c2c[nH]c3cccc(F)c23)cn1,test_scaffolds
Clc1ccc(Cn2cc(NCC3=CCCOC3)cn2)cc1,test_scaffolds
N#Cc1csc(CNc2cnn(Cc3ccc(Cl)cc3)c2)c1,test_scaffolds
NC(=O)c1csc(CNc2cnn(Cc3ccc(Cl)cc3)c2)c1,test_scaffolds
Cc1cc2c(SCc3noc(-c4ccsc4)n3)ncnc2s1,test_scaffolds
Cc1ccc(-n2cc(C)cn2)c(NCc2cnc3nc(C)cc(C)n23)c1,test_scaffolds
Cc1ccc(-n2cc(C)cn2)c(NCc2cnc3ncccn23)c1,test_scaffolds
Cc1ccc(-n2cc(C)cn2)c(NCc2cc[nH]n2)c1,test_scaffolds
Cc1ccc(-n2cc(C)cn2)c(NCc2ccc(C(=O)N(C)C)[nH]2)c1,test_scaffolds
Cc1ccc(-n2cc(C)cn2)c(NCc2cccnc2)c1,test_scaffolds
Cc1ccc(-n2cc(C)cn2)c(NCc2cccn2C)c1,test_scaffolds
Cc1ccc(-n2cc(C)cn2)c(NCc2cccnc2C)c1,test_scaffolds
Cc1cc(C)n2c(CNc3ccccc3-n3ccc(C)n3)cnc2n1,test_scaffolds
Cc1ccn(-c2ccccc2NCc2cnc3ncccn23)n1,test_scaffolds
Cc1cnc2c(c1)N(S(=O)(=O)CC1CCCCO1)CCO2,test_scaffolds
Cc1ccn(-c2ccccc2NCc2cc[nH]n2)n1,test_scaffolds
CCn1cnnc1CNC(=O)C1COc2ccc(F)cc2C1,test_scaffolds
Cc1ccn(-c2ccccc2NCc2ccc(C(=O)N(C)C)[nH]2)n1,test_scaffolds
Cc1ccn(-c2ccccc2NCc2cccnc2)n1,test_scaffolds
Cc1ccn(-c2ccccc2NCc2cccn2C)n1,test_scaffolds
Cc1ccn(-c2ccccc2NCc2cnn(Cc3ccccc3)c2)n1,test_scaffolds
Cc1ccn(-c2ccccc2NCc2cccnc2C)n1,test_scaffolds
Cc1cc2c(SCc3ccon3)ncnc2s1,test_scaffolds
Cc1cc(S(=O)(=O)NCC2CN3CCCCC3CO2)c(C)s1,test_scaffolds
Cc1cc2c(SCc3noc(C4CC4)n3)ncnc2s1,test_scaffolds
O=S(=O)(CCc1ccccc1)NCC1CN2CCCCC2CO1,test_scaffolds
CC(C)c1nc(CNC(c2ccc(Cl)cc2)c2ncon2)cs1,test_scaffolds
Clc1ccc(C(NCc2cnc3cnccn23)c2ncon2)cc1,test_scaffolds
Cc1c(CNC(c2ccc(Cl)cc2)c2ncon2)cc(C#N)n1C,test_scaffolds
COC(=O)c1cc(CNC(c2ccc(Cl)cc2)c2ncon2)c[nH]1,test_scaffolds
Cc1cc2c(SCCNC(=O)C3CCCC3)ncnc2s1,test_scaffolds
Clc1ccc(C(NCc2cscn2)c2ncon2)cc1,test_scaffolds
CCc1nc(CNC(c2ccc(Cl)cc2)c2ncon2)cs1,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3ccc4ncccc4c3)n2c1,test_scaffolds
Cc1cc2c(SCCn3nc4ccccn4c3=O)ncnc2s1,test_scaffolds
Cc1cc2c(SC3CCN(C)C3=O)ncnc2s1,test_scaffolds
Cc1cc(NC(=O)CSc2ncnc3sc(C)cc23)no1,test_scaffolds
Cc1cc2c(SCC(=O)N(C)c3ccccc3)ncnc2s1,test_scaffolds
Cc1cc2c(SC3CCN(C(C)C)C3=O)ncnc2s1,test_scaffolds
COc1cccc(C(=O)NCc2ccc3c(c2)CCC3)c1F,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3cc(C(=O)NC4CC4)ccc3C)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)NCc3ccc(OC(C)C)nc3)n2c1,test_scaffolds
Cc1ccnc(NC(=O)CCCc2cc(F)ccc2F)c1,test_scaffolds
Cc1cccnc1NC(=O)CCCc1cc(F)ccc1F,test_scaffolds
Cc1cccc(NC(=O)CCCc2cc(F)ccc2F)n1,test_scaffolds
Cc1ccc2ncc(C(=O)N3CCCC3C(=O)NC3CC3)n2c1,test_scaffolds
CCN(C(=O)c1cnc2ccc(C)cn12)C1CCCC1,test_scaffolds
CC(C)Oc1ncccc1NC(=O)c1c[nH]c2cccc(F)c12,test_scaffolds
COc1cccc(C(=O)N2CCCC(C(=O)NCC3CC3)C2)c1F,test_scaffolds
Cc1ccc2ncc(C(=O)N3CCCC(C(=O)NCC4CC4)C3)n2c1,test_scaffolds
COc1cccc(C(=O)NCC2(c3ccc(F)cc3)CC2)c1F,test_scaffolds
COCC(=O)N1CCN(C(=O)CCCc2cc(F)ccc2F)CC1,test_scaffolds
COCC(=O)N1CCN(C(=O)c2cnn(-c3ccncc3)c2C)CC1,test_scaffolds
O=C(Oc1ccc(NC(=O)C2CC2)cc1)c1ccnnc1,test_scaffolds
Cc1ccc2ncc(C(=O)NCc3nnc4n3CCCC4)n2c1,test_scaffolds
O=S(=O)(NCC1(c2ccc(F)cc2F)CC1)c1ccccn1,test_scaffolds
O=S(=O)(NCC1(c2ccc(F)cc2F)CC1)c1cccs1,test_scaffolds
Cn1c(CNCC2(c3ccc(F)cc3F)CC2)nc2ccccc21,test_scaffolds
CN(C)C(=O)c1ccc(CNCC2(c3ccc(F)cc3F)CC2)[nH]1,test_scaffolds
Cn1cccc1CNCC1(c2ccc(F)cc2F)CC1,test_scaffolds
Fc1ccc(C2(CNCc3csc(C4CC4)n3)CC2)c(F)c1,test_scaffolds
Cn1nncc1CNC1CCCN(c2ccccc2F)C1=O,test_scaffolds
O=C1C(NCc2cccnc2)CCCN1c1ccccc1F,test_scaffolds
Cc1ncccc1CNC1CCCN(c2ccccc2F)C1=O,test_scaffolds
Cn1cc(CCNC(=O)CCCc2cc(F)ccc2F)cn1,test_scaffolds
Cc1cc(C)c(C(=O)NCCc2cnn(C)c2)c(C)c1,test_scaffolds
Cn1cc(CCNC(=O)c2c(Cl)ccc(Cl)c2Cl)cn1,test_scaffolds
COc1cccc(C(=O)NCCc2cnn(C)c2)c1F,test_scaffolds
O=C1C(NS(=O)(=O)c2cccnc2)CCCN1c1ccccc1F,test_scaffolds
CC1CN(Cc2ccccc2NC(=O)c2ccnnc2)CC(C)O1,test_scaffolds
CCCS(=O)(=O)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCCC(C)CS(=O)(=O)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cn1nc2n(c1=O)CCN(S(=O)(=O)CCC(C)(C)C)C2,test_scaffolds
CCCN(C)S(=O)(=O)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
C=CCCS(=O)(=O)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(C)N(C)S(=O)(=O)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCCCS(=O)(=O)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(C)OCCS(=O)(=O)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCC(C)CS(=O)(=O)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCN(CC)S(=O)(=O)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCC(CC)CS(=O)(=O)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cn1nc2n(c1=O)CCN(S(=O)(=O)c1ccc3c(c1)CCC3)C2,test_scaffolds
CC(C)CCS(=O)(=O)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCN(CC)C(=O)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCCCN(C)S(=O)(=O)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cn1nc2n(c1=O)CCN(C(=O)OC(C)(C)C)C2,test_scaffolds
COC(=O)c1cccc2c1CCCN2C(=O)c1cccc(OC)c1F,test_scaffolds
Cc1c(C(=O)N2CCCc3cc(F)ccc32)cnn1-c1ccncc1,test_scaffolds
COc1cccc(C(=O)N2CCCc3c(C(N)=O)cccc32)c1F,test_scaffolds
O=C(Nc1cnn(CC2CCCO2)c1)c1c[nH]c2cccc(F)c12,test_scaffolds
Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc(C#N)nc1,test_scaffolds
Cc1n[nH]cc1NS(=O)(=O)c1ccc(C#N)nc1,test_scaffolds
O=C(CCCc1cc(F)ccc1F)Nc1ccc(F)cn1,test_scaffolds
CCn1cc(NC(=O)c2cnn(-c3ccncc3)c2C)ccc1=O,test_scaffolds
CCn1cc(NC(=O)c2cnc3ccc(C)cn23)ccc1=O,test_scaffolds
CC(=O)N1CCc2ccc(S(=O)(=O)Nc3c[nH]nc3C)cc21,test_scaffolds
COc1cccc(C(=O)Nc2cc(Cl)ccc2-n2cccn2)c1F,test_scaffolds
COc1cccc(C(=O)Nc2nncs2)c1F,test_scaffolds
Cc1csc(NC(=O)CCCc2cc(F)ccc2F)n1,test_scaffolds
Cc1cnc(NC(=O)CCCc2cc(F)ccc2F)s1,test_scaffolds
Cc1nc(C2(NC(=O)c3c[nH]c4cccc(F)c34)CCCC2)no1,test_scaffolds
Cc1csc(Sc2ccc(NC(=O)c3ccnnc3)cc2)n1,test_scaffolds
CN(Cc1ccccn1)C(=O)c1cc2ccccc2cc1OC(F)F,test_scaffolds
Cc1ccc2ncc(C(=O)N(Cc3cccnc3)C(C)C)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3cnn(Cc4ccccc4)c3)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3ccc4c(c3)OCC(=O)N4)n2c1,test_scaffolds
Cc1c(C(=O)N(CC2CCCCC2)C2CC2)cnn1-c1ccncc1,test_scaffolds
COc1ccc(CCCN(C)C(=O)c2cccc(OC)c2F)cc1,test_scaffolds
O=C(Nc1ccc(-n2ccnc2)c(F)c1)c1c[nH]c2cccc(F)c12,test_scaffolds
COC(=O)C1(NC(=O)c2cnn(-c3ccncc3)c2C)CCCCC1,test_scaffolds
Cc1c(Br)cccc1COC(=O)c1ccc(=O)n(C)n1,test_scaffolds
Cc1c(Br)cccc1COC(=O)c1ccn(C)c(=O)c1,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc(OCC(F)F)nc1,test_scaffolds
Cc1c(C(=O)Nc2ccc3oc(=O)ccc3c2)cnn1-c1ccncc1,test_scaffolds
COC(=O)N1CCC(NC(=O)CCCc2cc(F)ccc2F)CC1,test_scaffolds
O=C(CCCc1cc(F)ccc1F)Nc1ccc(O)cc1,test_scaffolds
O=C(CCCc1cc(F)ccc1F)Nc1cccc(CO)c1,test_scaffolds
Cc1noc(C2CCCN(C(=O)C3COc4ccc(F)cc4C3)C2)n1,test_scaffolds
Cc1noc(C2CCN(C(=O)CCCc3cc(F)ccc3F)CC2)n1,test_scaffolds
Cn1cc(NC(=O)c2c[nH]c3cccc(F)c23)ccc1=O,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3ccc(=O)n(C)c3)n2c1,test_scaffolds
Cc1ccc(C(=O)NCCNC(=O)c2cnc3ccc(C)cn23)cc1,test_scaffolds
Cc1noc(CNC(=O)c2cnn(-c3ccncc3)c2C)n1,test_scaffolds
NC(=O)Cc1csc(NC(=O)CCCc2cc(F)ccc2F)n1,test_scaffolds
Cc1c(Br)cccc1COC(=O)c1ccc(C(N)=O)nc1,test_scaffolds
Cc1ccc2ncc(C(=O)N3CC4CCC3C4)n2c1,test_scaffolds
CC(=O)c1ccc(NCc2nnc(-c3ccccc3)n2C)cc1,test_scaffolds
Cc1ccccc1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
COc1ccccc1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
Cn1c(CNc2ccc(F)cc2)nnc1-c1ccccc1,test_scaffolds
Cn1c(CNc2cccc(F)c2)nnc1-c1ccccc1,test_scaffolds
O=C(CNc1cccc2ccccc12)N1CCC2(CC1)OCCO2,test_scaffolds
COC(=O)c1ccc(NCc2nnc(-c3ccccc3)n2C)cc1,test_scaffolds
Cn1c(CNc2ccccc2F)nnc1-c1ccccc1,test_scaffolds
Cn1c(CNc2ccc(C#N)cc2)nnc1-c1ccccc1,test_scaffolds
CC(=O)c1cccc(NCc2nnc(-c3ccccc3)n2C)c1,test_scaffolds
Cc1ccc(F)cc1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
COc1ccc(C)cc1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
Cc1ccc(NCc2nnc(-c3ccccc3)n2C)cc1F,test_scaffolds
O=C(CNc1cccc2c1CCCC2)N1CCC2(CC1)OCCO2,test_scaffolds
Cc1ccc(NCc2nnc(-c3ccccc3)n2C)c(F)c1,test_scaffolds
Cn1c(CNc2cccc(C#N)c2)nnc1-c1ccccc1,test_scaffolds
CCOc1ccccc1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
Cn1c(CNc2ccccc2OC(F)F)nnc1-c1ccccc1,test_scaffolds
CC(=O)c1ccccc1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
Cc1cc(F)ccc1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
COC(=O)c1ccccc1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
Cn1c(CNc2cc(F)cc(F)c2)nnc1-c1ccccc1,test_scaffolds
CSc1ccccc1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
Cn1c(CNc2cc(F)ccc2F)nnc1-c1ccccc1,test_scaffolds
O=C(Nc1ccc(N2CCOC2=O)cc1)c1c[nH]c2cccc(F)c12,test_scaffolds
Cn1c(CNc2ccccc2C(N)=O)nnc1-c1ccccc1,test_scaffolds
CCOC(=O)c1ccc(NCc2nnc(-c3ccccc3)n2C)cc1,test_scaffolds
Cc1cccc(C)c1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
Cn1c(CNc2ccc(F)c(F)c2F)nnc1-c1ccccc1,test_scaffolds
Cn1c(CNc2ccc(C(N)=O)cc2)nnc1-c1ccccc1,test_scaffolds
Cn1c(CNc2ccc(N3CCCC3=O)cc2)nnc1-c1ccccc1,test_scaffolds
Cc1cccc(NCc2nnc(-c3ccccc3)n2C)c1,test_scaffolds
Cn1c(CNc2ccccc2)nnc1-c1ccccc1,test_scaffolds
CC(=O)Nc1cc(NCc2nnc(-c3ccccc3)n2C)ccc1F,test_scaffolds
C#Cc1cccc(NCc2nnc(-c3ccccc3)n2C)c1,test_scaffolds
COC(=O)c1ccc(F)c(NCc2nnc(-c3ccccc3)n2C)c1,test_scaffolds
COC(=O)c1cccc(NCc2nnc(-c3ccccc3)n2C)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(NCc2nnc(-c3ccccc3)n2C)c1,test_scaffolds
CC(=O)Nc1cccc(NCc2nnc(-c3ccccc3)n2C)c1C,test_scaffolds
Cn1nnnc1-c1cccc(NCc2nnc(-c3ccccc3)n2C)c1,test_scaffolds
COc1cc(F)ccc1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
CCc1cccc(C)c1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
Cn1c(CNc2ccc(C(N)=O)c(Cl)c2)nnc1-c1ccccc1,test_scaffolds
CC(=O)Nc1ccc(C)c(NCc2nnc(-c3ccccc3)n2C)c1,test_scaffolds
CCC(=O)Nc1ccc(C)c(NCc2nnc(-c3ccccc3)n2C)c1,test_scaffolds
COc1cccc(C(=O)N(C)Cc2csc(C)n2)c1F,test_scaffolds
CCCNC(=O)c1cccc(NCc2nnc(-c3ccccc3)n2C)c1,test_scaffolds
CCNC(=O)c1ccc(C)c(NCc2nnc(-c3ccccc3)n2C)c1,test_scaffolds
O=c1cc(C(F)(F)F)nc(CNc2ccn(-c3ccccc3)n2)[nH]1,test_scaffolds
CC(C)Oc1ccc(C#N)cc1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
Cn1c(CNc2ccc(Cl)cc2C(N)=O)nnc1-c1ccccc1,test_scaffolds
Cc1ccc(C(N)=O)cc1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
CCc1nnc(NC(=O)c2cccc(OC)c2F)s1,test_scaffolds
Cn1c(CNc2cc(CO)ccc2Cl)nnc1-c1ccccc1,test_scaffolds
COC(C)c1cccc(NCc2nnc(-c3ccccc3)n2C)c1,test_scaffolds
CC(=O)N(C)c1ccc(NC(=O)CCCc2cc(F)ccc2F)cc1,test_scaffolds
Cn1c(CNc2ccc(F)c(C#N)c2)nnc1-c1ccccc1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
Cc1cc(NCc2nnc(-c3ccccc3)n2C)ccc1C(N)=O,test_scaffolds
CC(=O)N(C)c1ccccc1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
CN(C)C(=O)Cc1ccc(NCc2nnc(-c3ccccc3)n2C)cc1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(CC(C)C)s2)c1F,test_scaffolds
Cc1cc(NCc2nnc(-c3ccccc3)n2C)ccc1C(=O)N(C)C,test_scaffolds
Cn1c(CNc2cc(F)c(F)c(F)c2)nnc1-c1ccccc1,test_scaffolds
Cn1c(CNc2cccc(Cl)c2C(N)=O)nnc1-c1ccccc1,test_scaffolds
Cc1cccc(C(N)=O)c1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
Cc1cccc(C(C)C)c1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
COc1cccc(C(=O)NCCN2c3ccccc3CC2C)c1F,test_scaffolds
CCCCc1nnc(NC(=O)c2cccc(OC)c2F)s1,test_scaffolds
CCC(CC)c1nnc(NC(=O)c2cccc(OC)c2F)s1,test_scaffolds
CCCc1nnc(NC(=O)c2cccc(OC)c2F)s1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1F,test_scaffolds
COc1cccc(C(=O)Nc2nnc(C(F)(F)F)s2)c1F,test_scaffolds
COc1cccc(C(=O)Nc2nnc(C(C)(C)C)s2)c1F,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)CCCc1cc(F)ccc1F,test_scaffolds
COc1cccc(C(=O)NC2COc3ccccc32)c1F,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)N(C)CC1CCCCO1,test_scaffolds
O=C(Nc1ccc(OC(F)F)c2ncccc12)c1ccnnc1,test_scaffolds
COc1cccc(C(=O)NCc2cscn2)c1F,test_scaffolds
COc1ccccc1N1CCC(NC(C)c2cncc(F)c2)C1=O,test_scaffolds
O=C(C1COc2ccc(F)cc2C1)N1CCC(OC2CCCC2)CC1,test_scaffolds
O=C(CCCc1cc(F)ccc1F)N(Cc1ccncc1)C1CC1,test_scaffolds
O=C(CC1CCCC1)NCCNC(=O)C1COc2ccc(F)cc2C1,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3cccnc3N3CCOCC3)n2c1,test_scaffolds
Cn1c(=O)oc2ccc(NC(=O)CCCc3cc(F)ccc3F)cc21,test_scaffolds
COc1cccc(C(=O)N(C2CC2)C(C)c2ccco2)c1F,test_scaffolds
Cc1c(C(=O)NCCC(=O)NC2CCCC2)cnn1-c1ccncc1,test_scaffolds
COc1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1F,test_scaffolds
NC(=O)c1ccc(NC(=O)CCCc2cc(F)ccc2F)cc1F,test_scaffolds
Cc1nc2n(n1)CC(NC(=O)CCCc1cc(F)ccc1F)CC2,test_scaffolds
COc1cccc(C(=O)NC2CCc3nc(C)nn3C2)c1F,test_scaffolds
COC(=O)C1CCCCN1C(=O)c1cccc(Nc2cnn(C)c2)c1,test_scaffolds
Cc1ccc(NC(=O)CCCc2cc(F)ccc2F)cc1C(N)=O,test_scaffolds
COc1cccc(C(=O)NCC(=O)N(C)CCc2ccccn2)c1F,test_scaffolds
COc1cccc(C(=O)NCc2ccc3c(c2)OCCCO3)c1F,test_scaffolds
Cc1c(Br)cccc1COC(=O)CN1CCCOC1=O,test_scaffolds
Cc1csc(C(C)NC(=O)c2ccc(OCC(F)F)nc2)n1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NC1CC1C,test_scaffolds
CCCC1CCC(NC(=O)c2cnn(-c3ccncc3)c2C)CC1,test_scaffolds
O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1ccnnc1,test_scaffolds
Cc1ccc2ncc(C(=O)NCCNC(=O)c3ccc(F)cc3)n2c1,test_scaffolds
COc1cccc(C(=O)Nc2ccc3c(c2)oc(=O)n3C)c1F,test_scaffolds
Cc1c(Br)cccc1COC(=O)CC1COC(=O)C1,test_scaffolds
COc1cccc(C(=O)NC2COc3c(cccc3OC)C2)c1F,test_scaffolds
Cc1cc(NC(=O)CCCc2cc(F)ccc2F)ccc1C(N)=O,test_scaffolds
Cc1ncc(C(C)NCCCN2CCOCC2)s1,test_scaffolds
CCOC(=O)C1(NC(=O)c2cnc3ccc(C)cn23)CCCC1,test_scaffolds
Cc1ncc(C(C)NC(C)c2ccc(-n3cncn3)cc2)s1,test_scaffolds
O=C(NC1CC1c1ccccc1F)C1COc2ccc(F)cc2C1,test_scaffolds
Cc1ncc(C(C)NCCc2nnc3ccccn23)s1,test_scaffolds
Cc1ncc(C(C)NCCc2ccc3c(c2)OCO3)s1,test_scaffolds
Cc1ncc(C(C)NC(CN2CCOCC2)c2ccccc2)s1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NCc1cc(F)ccc1F,test_scaffolds
CCC(NC(=O)c1ccc(OCC(F)F)nc1)c1nc(C)cs1,test_scaffolds
Cc1ncc(C(C)NCCCN2CC(C)OC(C)C2)s1,test_scaffolds
COc1cccc(C(=O)N2CCCC(n3cccn3)C2)c1F,test_scaffolds
Cc1ncc(C(C)NCCN(C)c2ccccc2)s1,test_scaffolds
COc1cccc(C(=O)N2CCCN(c3cccnn3)CC2)c1F,test_scaffolds
Cc1cc(C)c(C(=O)NCC(Cc2ccc(F)cc2)C(N)=O)c(C)c1,test_scaffolds
COc1cccc(C(=O)NCC(Cc2ccc(F)cc2)C(N)=O)c1F,test_scaffolds
Cc1ncc(C(C)NCc2cccnc2Oc2cccc(F)c2)s1,test_scaffolds
Cc1ncc(C(C)NCC(C)N(C)c2ccccc2)s1,test_scaffolds
Cc1ncc(C(C)NCc2ccnc(OCc3ccccc3)c2)s1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2cccc(OC)c2F)CC1,test_scaffolds
CC(C)c1ccc2c(c1)C(NCCc1cnn(C)c1)CCC2,test_scaffolds
Cc1ncc(C(C)NCCc2cnn(C)c2)s1,test_scaffolds
COC(=O)N1CCC(NC(=O)c2cnn(-c3ccncc3)c2C)CC1,test_scaffolds
Cc1nc(C)c(CCNC(=O)c2ccc(OCC(F)F)nc2)s1,test_scaffolds
COc1cccc(C(=O)Nc2cccc(-c3ncc(C)o3)c2)c1F,test_scaffolds
Cc1ncc(C(C)NCc2cccc3cccnc23)s1,test_scaffolds
COc1ccccc1NCC(=O)Nc1cnc2[nH]nc(C)c2c1,test_scaffolds
Cc1ncc(C(C)NC2CCN(CC(F)(F)F)C2)s1,test_scaffolds
CCC1(C(=O)Nc2cnc3[nH]nc(C)c3c2)CCC1,test_scaffolds
c1ccc(Cn2cc(CNc3cnn(-c4ccccc4)c3)cn2)cc1,test_scaffolds
c1ccc(-n2cc(NCc3ccc4c(c3)OCCO4)cn2)cc1,test_scaffolds
COc1cc(CNc2cnn(-c3ccccc3)c2)cc2c1OCCO2,test_scaffolds
c1ccc(-n2cc(NCc3ccc(-n4ccnc4)cc3)cn2)cc1,test_scaffolds
c1ccc(-n2cc(NCC3CCOCC3)cn2)cc1,test_scaffolds
Cc1n[nH]c2ncc(NC(=O)c3sccc3SC(F)F)cc12,test_scaffolds
Cc1cc(C(=O)Nc2cnc3[nH]nc(C)c3c2)ncn1,test_scaffolds
Cc1c(C(=O)Nc2cnc3[nH]nc(C)c3c2)cccc1-c1ccccn1,test_scaffolds
Cc1ncccc1CNc1cnn(CC(=O)N2CC(C)OC(C)C2)c1,test_scaffolds
CC1CN(C(=O)Cn2cc(NCc3cccnc3)cn2)CC(C)O1,test_scaffolds
CC1CN(C(=O)Cn2cc(NCC(C)(C)C)cn2)CC(C)O1,test_scaffolds
CCc1nc(C(C)NC(=O)c2cccc(OC)c2F)cs1,test_scaffolds
Cc1ncc(C(C)NCc2ccc(-n3cncn3)cc2)s1,test_scaffolds
Cc1n[nH]c2ncc(NC(=O)C3(CC(C)C)CCC3)cc12,test_scaffolds
COCCC1(C(=O)Nc2cnc3[nH]nc(C)c3c2)CCC1,test_scaffolds
Cc1ncc(C(C)NCC(C)N(C)Cc2ccccc2)s1,test_scaffolds
COc1cccc(C(=O)N2CCCN(c3ccc(C)nn3)CC2)c1F,test_scaffolds
CC(C)(C)OC(=O)N1CCCC2(CC(=O)CO2)C1,test_scaffolds
COc1cc(Br)ccc1-c1ccncc1,test_scaffolds
Cc1n[nH]c2ncc(NC(=O)C(C)(C)C3CCCC3)cc12,test_scaffolds
Cc1ncc(C(C)NCC(C)CN2CCOCC2)s1,test_scaffolds
Cc1n[nH]c2ncc(NC(=O)C(C)(C)CC3CCOCC3)cc12,test_scaffolds
CCOCCC1(C(=O)Nc2cnc3[nH]nc(C)c3c2)CCC1,test_scaffolds
COc1cccc(C(=O)NCc2cc(C)oc2C)c1F,test_scaffolds
Cc1cc(CNC(=O)c2ccc(OCC(F)F)nc2)c(C)o1,test_scaffolds
Cc1ccc(-n2[nH]c(C(=O)Nc3cnc4[nH]nc(C)c4c3)cc2=O)cc1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NC1CCN(C(C)C)C1=O,test_scaffolds
Cc1ncc(C(C)NCCN(C)Cc2ccc(F)cc2)s1,test_scaffolds
Cc1cc(C)c(C(=O)Nc2nnc(C(F)F)s2)c(C)c1,test_scaffolds
COc1cccc(C(=O)Nc2nnc(C(F)F)s2)c1F,test_scaffolds
CCC(NC(C)c1cnc(C)s1)C(=O)N1CCOCC1,test_scaffolds
Cc1ncc(C(C)NC2CCN(C(=O)C(C)C)C2)s1,test_scaffolds
CCC(=O)N1CCC(NC(C)c2cnc(C)s2)C1,test_scaffolds
Cc1ncc(C(C)NCCc2cnn(C)c2C)s1,test_scaffolds
Cc1ccc2ncc(C(=O)N(CC3CCOC3)C3CC3)n2c1,test_scaffolds
CN(C(=O)CCCc1cc(F)ccc1F)c1cccc(C#N)c1,test_scaffolds
Cc1n[nH]c(C)c1C1CCCN1C(=O)Nc1nccs1,test_scaffolds
Cc1csc(NC(=O)N2CCCC2c2c(C)n[nH]c2C)n1,test_scaffolds
COc1cccc(C(=O)NCC2(c3ccccc3F)CC2)c1F,test_scaffolds
COc1cccc(C(=O)NCC(C)c2cccs2)c1F,test_scaffolds
CC(CNC(=O)c1ccc(OCC(F)F)nc1)c1cccs1,test_scaffolds
CCC(NC(=O)c1ccc(OCC(F)F)nc1)c1nccs1,test_scaffolds
COc1cccc(C(=O)NCC2(c3cccc(F)c3)CC2)c1F,test_scaffolds
COCCn1nc(C)c(CNC(=O)c2cnc3ccc(C)cn23)c1C,test_scaffolds
COc1cccc(C(=O)Oc2ccc(C(C)=O)cc2)c1F,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)OC1CCCC1,test_scaffolds
CC1(C)C(NC(=O)C2COc3ccc(F)cc3C2)C2CCOC21,test_scaffolds
COc1cccc(C(=O)Oc2ccc(C#N)cc2)c1F,test_scaffolds
O=C(Oc1ccc2c(c1)OCO2)C1COc2ccc(F)cc2C1,test_scaffolds
COc1cccc(C(=O)NCCCOC2CCOCC2)c1F,test_scaffolds
COc1ccc(N(C)C(=O)c2c[nH]c3cccc(F)c23)cn1,test_scaffolds
O=C(OCc1ccccc1)c1ccc(OCC(F)F)nc1,test_scaffolds
COc1ccc(C(C)=O)c(OC(=O)c2cccc(OC)c2F)c1,test_scaffolds
COc1cccc(C(=O)NC(C)Cc2c(C)nn(C)c2C)c1F,test_scaffolds
Cc1nn(C)c(C)c1CC(C)NC(=O)CCCc1cc(F)ccc1F,test_scaffolds
COc1cccc(C(=O)NC2CCN(c3cc(C)nn3C)C2=O)c1F,test_scaffolds
COc1cccc(C(=O)NC(C)c2cccc(-n3ccnc3)c2)c1F,test_scaffolds
COc1cccc(C(=O)OCCCc2ccncc2)c1F,test_scaffolds
Cn1ncnc1CNC(=O)CCCc1cc(F)ccc1F,test_scaffolds
CC(=O)N(C)c1cccc(NC(=O)CCCc2cc(F)ccc2F)c1,test_scaffolds
COc1cccc(C(=O)Nc2cccc(Cn3cnnc3)c2)c1F,test_scaffolds
CN(Cc1ncnn1C)C(=O)CCCc1cc(F)ccc1F,test_scaffolds
O=C(NC1CCCCC1n1cccn1)C1COc2ccc(F)cc2C1,test_scaffolds
CN(Cc1nccs1)C(=O)c1ccc(OCC(F)F)nc1,test_scaffolds
COc1cccc(C(=O)N2CCC(Cc3cnn(C)c3)C2)c1F,test_scaffolds
COc1cccc(C(=O)NCc2csc(N(C)C)n2)c1F,test_scaffolds
O=C(NC1CCOC1c1ccccc1)c1ccc(OCC(F)F)nc1,test_scaffolds
NC(=O)c1ccc(CNC(=O)c2ccc(OCC(F)F)nc2)o1,test_scaffolds
CCc1cnc(CN(C)C(=O)c2ccc(OCC(F)F)nc2)s1,test_scaffolds
Cn1ccc(CNC(=O)C2COc3ccc(F)cc3C2)c1,test_scaffolds
CCc1cnc(C(C)NC(=O)c2ccc(OCC(F)F)nc2)s1,test_scaffolds
Cc1cnc(C(C)NC(=O)c2ccc(OCC(F)F)nc2)s1,test_scaffolds
COc1cccc(C(=O)N(C)Cc2csc(C(C)OC)n2)c1F,test_scaffolds
CCC1(CNC(=O)C2COc3ccc(F)cc3C2)CC1,test_scaffolds
Cc1cc(C)c(C(=O)NCCCS(=O)(=O)c2ccccc2)c(C)c1,test_scaffolds
CC1(CNC(=O)c2ccc(OCC(F)F)nc2)CCC1,test_scaffolds
Cc1nc2n(n1)CCCC2NC(=O)c1ccc(OCC(F)F)nc1,test_scaffolds
O=C(NC1CCCn2ncnc21)c1ccc(OCC(F)F)nc1,test_scaffolds
CC(C)C1(CNC(=O)C2COc3ccc(F)cc3C2)CC1,test_scaffolds
Cc1c(C(=O)N2CCN(CC(N)=O)CC2)cnn1-c1ccncc1,test_scaffolds
COc1cccc(C(=O)Oc2cccc(C(C)=O)c2)c1F,test_scaffolds
COc1cc(C(C)=O)ccc1OC(=O)c1cccc(OC)c1F,test_scaffolds
Cc1c(C(=O)N2CCSc3ccccc32)cnn1-c1ccncc1,test_scaffolds
COc1cccc(C(=O)Nc2cccc(-c3nc(C)co3)c2)c1F,test_scaffolds
CCCC1(CNC(=O)C2COc3ccc(F)cc3C2)CC1,test_scaffolds
O=C(CCCc1cc(F)ccc1F)NC1CC=CC1,test_scaffolds
COc1cccc(C(=O)NC2CC(C)(C)Oc3ccccc32)c1F,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)N1CC2OCCN(C)C2C1,test_scaffolds
O=C(CCCc1cc(F)ccc1F)N1CCC(Oc2cccnc2)C1,test_scaffolds
COc1cccc(C(=O)NCCc2cnn(C)c2C)c1F,test_scaffolds
Cc1c(CCNC(=O)CCCc2cc(F)ccc2F)cnn1C,test_scaffolds
COc1cccc(C(=O)NC2COc3ccc(C)cc32)c1F,test_scaffolds
COc1cccc(C(=O)NC2C3Cc4ccccc4C32)c1F,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NC1C2Cc3ccccc3C21,test_scaffolds
Cn1ccsc1=NC(=O)c1ccc(OCC(F)F)nc1,test_scaffolds
Cc1nnc(COC(=O)c2ccc(OCC(F)F)nc2)n1C,test_scaffolds
O=C(Nc1cccc(-n2ccnn2)c1)C1COc2ccc(F)cc2C1,test_scaffolds
O=C1CCC(COC(=O)c2ccc(OCC(F)F)nc2)N1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)N1CCC2OCCCC2C1,test_scaffolds
O=C(c1ccc(OCC(F)F)nc1)N1CCC2OCCCC2C1,test_scaffolds
COc1cccc(C(=O)NCc2cccc3c2OCCCO3)c1F,test_scaffolds
CCOc1cc(C#N)ccc1OC(=O)c1cccc(OC)c1F,test_scaffolds
N#Cc1ccc(COC(=O)c2ccc(OCC(F)F)nc2)cc1,test_scaffolds
O=C(NCC1(C2CC2)CCC1)C1COc2ccc(F)cc2C1,test_scaffolds
COc1cccc(C(=O)NCCC2=CCCC2)c1F,test_scaffolds
COc1cccc(C(=O)N2CCC(Cn3ccnn3)CC2)c1F,test_scaffolds
COc1cccc(C(=O)Nc2cccc(-c3ncco3)c2)c1F,test_scaffolds
CC(=O)N1CCC(CN(C)C(=O)CCCc2cc(F)ccc2F)C1,test_scaffolds
NC(=O)NCc1ccc(NC(=O)CCCc2cc(F)ccc2F)cc1,test_scaffolds
Cc1ccc2ncc(C(=O)N(CCC#N)Cc3cccnc3)n2c1,test_scaffolds
COc1cccc(C(=O)NCc2nc(C)sc2C)c1F,test_scaffolds
COc1cccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)c1F,test_scaffolds
Cc1cc(C(C)NC(=O)c2ccc(OCC(F)F)nc2)c(C)o1,test_scaffolds
COc1cccc(C(=O)NC(C)c2cc(C)oc2C)c1F,test_scaffolds
Cc1ccc2ncc(C(=O)N3CCN(C4CC4)CC3)n2c1,test_scaffolds
Cc1cc(C)c(C(=O)N(C)Cc2csc(C)n2)c(C)c1,test_scaffolds
Cc1nc(CN(C)C(=O)c2c(Cl)ccc(Cl)c2Cl)cs1,test_scaffolds
Cc1ccc2ncc(C(=O)N(C)Cc3csc(C)n3)n2c1,test_scaffolds
O=C(Nc1cccnc1-n1cncn1)c1ccc(OCC(F)F)nc1,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3cccnc3-n3cncn3)n2c1,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2ccc(C(=O)OC(C)(C)C)c(C)c2)C1,test_scaffolds
O=C(C1CC1c1ccco1)N1CCc2ccc(Cl)cc2C1,test_scaffolds
O=C(NCc1nccn1C(F)F)c1ccc(OCC(F)F)nc1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)N1CCc2ccc(Cl)cc2C1,test_scaffolds
CC(C)c1ncc(C(=O)N2CCc3ccc(Cl)cc3C2)s1,test_scaffolds
O=C(CCCOc1cccnc1)N1CCc2ccc(Cl)cc2C1,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc21)N1CCc2ccc(Cl)cc2C1,test_scaffolds
Cc1nc(C)c(C(=O)N2CCc3ccc(Cl)cc3C2)s1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N1CCc2ccc(Cl)cc2C1,test_scaffolds
CC(C)c1cc(C(=O)N2CCc3ccc(Cl)cc3C2)n[nH]1,test_scaffolds
CCc1ncc(C(=O)N2CCc3ccc(Cl)cc3C2)s1,test_scaffolds
CC1CCC(CCC(=O)N2CCc3ccc(Cl)cc3C2)O1,test_scaffolds
C#CCN1CCN(S(=O)(=O)c2ccc(OC)c3ccccc23)CC1,test_scaffolds
C#CCN1CCN(S(=O)(=O)c2cccc3ccccc23)CC1,test_scaffolds
C#CCN1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1,test_scaffolds
C#CCN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)CC1,test_scaffolds
C#CCN1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1,test_scaffolds
C#CCN1CCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)CC1,test_scaffolds
O=C(Cn1cc(C2CC2)nn1)N1CCc2ccc(Cl)cc2C1,test_scaffolds
O=C(c1ccc(-n2ccnn2)cc1)N1CCc2ccc(Cl)cc2C1,test_scaffolds
N#Cc1cccc(CS(=O)(=O)N2CCC(O)(C(F)(F)F)CC2)c1,test_scaffolds
CC1CN(S(=O)(=O)N2CCC(O)(C(F)(F)F)CC2)CC(C)O1,test_scaffolds
O=C(Cn1cnnn1)N1CCc2ccc(Cl)cc2C1,test_scaffolds
CC(=O)N1CCC(CCC(=O)N2CCc3ccc(Cl)cc3C2)CC1,test_scaffolds
CCCCn1nc(C(=O)N2CCc3ccc(Cl)cc3C2)ccc1=O,test_scaffolds
CC(C)c1nnnn1CC(=O)N1CCc2ccc(Cl)cc2C1,test_scaffolds
O=C(NCCC(=O)N1CCc2ccc(Cl)cc2C1)c1cccs1,test_scaffolds
Cc1c(C(=O)N(C)C(C)c2ccncc2)cnn1-c1ccncc1,test_scaffolds
O=C(CCSc1ccccn1)N1CCc2ccc(Cl)cc2C1,test_scaffolds
O=C(CCCc1cc(F)ccc1F)OCC1CCCO1,test_scaffolds
CCCn1nc(C(=O)N2CCc3ccc(Cl)cc3C2)ccc1=O,test_scaffolds
Cc1ncsc1C(=O)N1CCc2ccc(Cl)cc2C1,test_scaffolds
Cc1ocnc1CNS(=O)(=O)c1ccc2c(c1)CCCC2,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NCc3ncoc3C)ccc21,test_scaffolds
O=C(Nc1cc[nH]n1)c1ccc(OCC(F)F)nc1,test_scaffolds
Cc1ocnc1CNS(=O)(=O)c1cnc2c(c1)c(C)nn2C,test_scaffolds
CC(=O)N1c2ccc(S(=O)(=O)NCc3ncoc3C)cc2CC1C,test_scaffolds
O=C(c1cnc(C2CCCO2)s1)N1CCc2ccc(Cl)cc2C1,test_scaffolds
COc1cccc(C(=O)NC(c2ccccc2)c2ccncc2)c1F,test_scaffolds
Cc1c(C(=O)N2CCCC(C)CC2)cnn1-c1ccncc1,test_scaffolds
Cc1ccc2ncc(C(=O)NC3(C#N)CCCC3)n2c1,test_scaffolds
CC(C)N(Cc1ccc(C#N)cc1)C(=O)c1ccnnc1,test_scaffolds
CC(=O)c1csc(NC(=O)CCCc2cc(F)ccc2F)n1,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)n2c1,test_scaffolds
O=C(COCCc1ccccc1)NCC1CN2CCCCC2CO1,test_scaffolds
Cc1nccn1-c1ccc(C(C)NCc2nc(C3CC3)cs2)cc1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCC1CN2CCCCC2CO1,test_scaffolds
O=C(Cc1cccc2ccccc12)NCC1CN2CCCCC2CO1,test_scaffolds
NC(=O)N1CCCC(C(=O)NCC2CN3CCCCC3CO2)C1,test_scaffolds
CC(CC(=O)NCC1CN2CCCCC2CO1)C1CCCCC1,test_scaffolds
Cc1cc(C)c2cc(C(=O)NCC3CN4CCCCC4CO3)[nH]c2c1,test_scaffolds
O=C(CNC(=O)c1ccsc1)NCC1CN2CCCCC2CO1,test_scaffolds
O=C1CC(C(=O)NCC2CN3CCCCC3CO2)CN1,test_scaffolds
O=C(Cc1cn2ccsc2n1)NCC1CN2CCCCC2CO1,test_scaffolds
O=C(NCC1CN2CCCCC2CO1)C1CCCO1,test_scaffolds
NC(=O)c1cnc(NC(=O)CCCc2cc(F)ccc2F)s1,test_scaffolds
O=C(CCC1CCCCC1)NCC1CN2CCCCC2CO1,test_scaffolds
O=C(CCc1ccsc1)NCC1CN2CCCCC2CO1,test_scaffolds
CCOC(=O)c1sc(NC(=O)c2cc(=O)c(OC)co2)nc1C,test_scaffolds
Cc1cccc2c1N(C(=O)c1cnn(-c3ccncc3)c1C)CCC2,test_scaffolds
Cc1ccc(C2CC2C(=O)NCC2CN3CCCCC3CO2)s1,test_scaffolds
Cc1noc(C)c1CC(C)C(=O)NCC1CN2CCCCC2CO1,test_scaffolds
Cc1c(C(=O)NC2(C#N)CCCCC2)cnn1-c1ccncc1,test_scaffolds
Cc1ccsc1C1CC1C(=O)NCC1CN2CCCCC2CO1,test_scaffolds
O=C(NCC1CN2CCCCC2CO1)c1ccc(-n2ccnn2)cc1,test_scaffolds
CC(C)CCn1cc(C(=O)NCC2CN3CCCCC3CO2)nn1,test_scaffolds
CC1CCOC1C(=O)NCC1CN2CCCCC2CO1,test_scaffolds
CC1CCC(C(=O)NCC2CN3CCCCC3CO2)O1,test_scaffolds
O=C(NCC1CN2CCCCC2CO1)c1cccc2ccccc12,test_scaffolds
Cc1noc2ncc(C(=O)NCC3CN4CCCCC4CO3)cc12,test_scaffolds
O=C(NCC1CN2CCCCC2CO1)c1ncoc1-c1cccs1,test_scaffolds
COCc1nc(C(=O)NCC2CN3CCCCC3CO2)cs1,test_scaffolds
O=C(NCC1CN2CCCCC2CO1)c1cscn1,test_scaffolds
O=C(CC=Cc1ccccc1F)NCC1CN2CCCCC2CO1,test_scaffolds
Cc1noc(C)c1C(C)CC(=O)NCC1CN2CCCCC2CO1,test_scaffolds
O=C1OC(C(=O)NCC2CN3CCCCC3CO2)Cc2ccccc21,test_scaffolds
O=C(NCC1CN2CCCCC2CO1)c1ccc2cc[nH]c2c1,test_scaffolds
Cc1c(C(=O)N2CCCc3cccc(F)c32)cnn1-c1ccncc1,test_scaffolds
Cc1c(C(=O)N(C)CC2CCCC2)cnn1-c1ccncc1,test_scaffolds
CN(CC1CCCC1)C(=O)c1c[nH]c2cccc(F)c12,test_scaffolds
CC(C)(NC(=O)c1ccnnc1)c1ccc(Cl)c(Cl)c1,test_scaffolds
CN(C(=O)c1ccnnc1)C(C)(C)c1ccc2c(c1)OCO2,test_scaffolds
CCCC1CN(C(=O)Nc2ccn(Cc3ccccc3)n2)CCO1,test_scaffolds
CCOc1cccc(NC(=O)NC(C)C(O)c2ccc(OC)cc2)c1,test_scaffolds
CC(C)(C)NC(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
CCOc1cccc(NC(=O)NCC(C)(O)c2ccc(F)cc2)c1,test_scaffolds
CC(C)NC(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
CCS(=O)(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
CC(C)S(=O)(=O)N1CCC(Cn2cccn2)CC1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)NC(C)C)CC2)n1,test_scaffolds
CCNC(=O)N1CCC(Cn2nc(C)cc2C)CC1,test_scaffolds
C=CCNC(=O)N1CCC(Cn2nc(C)cc2C)CC1,test_scaffolds
CCCS(=O)(=O)N1CCC(Cn2nc(C)cc2C)CC1,test_scaffolds
Cc1cc(C)n(CC2CCN(S(=O)(=O)N(C)C)CC2)n1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2ccc(OC)c(C)c2)cc1,test_scaffolds
CCCCS(=O)(=O)N1CCC(Cn2nc(C)cc2C)CC1,test_scaffolds
Cc1cc(C)n(CC2CCN(S(=O)(=O)C(C)C)CC2)n1,test_scaffolds
CC1(C)CCC(CNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CC1,test_scaffolds
COc1cc(C)ccc1NC(=O)NCC(C)(O)c1ccc(F)cc1,test_scaffolds
CCCC1CN(C(=O)Nc2ccc(OC)c3ncccc23)CCO1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)NCC(C)(O)c1ccc(F)cc1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2cc(C#N)ccc2C)cc1,test_scaffolds
Cc1c(CNC(=O)C2CCCN2C(=O)c2ccco2)cnn1C,test_scaffolds
Cc1c(CNC(=O)C2CCCN2C(=O)C2CC2)cnn1C,test_scaffolds
COC(=O)C(CNC(=O)c1cccn1C)Oc1ccc(F)cc1,test_scaffolds
CCOCc1cccc(NC(=O)NCC(C)(O)c2ccc(F)cc2)c1,test_scaffolds
COC(=O)C(CNC(=O)c1[nH]c(C)cc1C)Oc1ccc(F)cc1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2ccc(OC)cc2C)cc1,test_scaffolds
COc1ccc(NC(=O)NCC(C)(O)c2ccc(F)cc2)c(C)c1,test_scaffolds
COC(=O)C(CNC(=O)c1cc(Cl)c[nH]1)Oc1ccc(F)cc1,test_scaffolds
Cc1ccc(NC(=O)NCC(C)(O)c2ccc(F)cc2)cc1C(N)=O,test_scaffolds
COC(=O)C(CNC(=O)c1ccc[nH]1)Oc1ccc(F)cc1,test_scaffolds
CC(C)(C)c1cc(NC(=O)N2CCCC2CN2CCOCC2)no1,test_scaffolds
COCCOc1ncccc1NC(=O)NCc1nc(C)sc1C,test_scaffolds
CC(O)(CNC(=O)Nc1ccc(C(N)=O)c(F)c1)c1ccc(F)cc1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2ccc(F)c(C#N)c2)cc1,test_scaffolds
CC(O)(CNC(=O)Nc1ccc(F)c(C#N)c1)c1ccc(F)cc1,test_scaffolds
Cc1cc(NC(=O)NCC(C)(O)c2ccc(F)cc2)ccc1C(N)=O,test_scaffolds
Cc1nc(CNC(=O)c2cccc(N(C)C)c2)c(C)s1,test_scaffolds
COc1cccc(C(=O)NCc2nc(C)sc2C)c1O,test_scaffolds
COc1ccc(O)c(C(=O)NCc2nc(C)sc2C)c1,test_scaffolds
CC(O)(CNC(=O)Nc1cc(F)c(F)cc1F)c1ccc(F)cc1,test_scaffolds
Cc1ccc(C(=O)NCc2nc(C)sc2C)c(O)c1,test_scaffolds
COc1ccc(C(=O)NCc2nc(C)sc2C)c(O)c1,test_scaffolds
Cc1nc(CNC(=O)c2ccc(N(C)C)cc2)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cc(Br)ccc2O)c(C)s1,test_scaffolds
Cc1ccc2cccc(NC(=O)NCc3cnn(C)c3C)c2n1,test_scaffolds
Cc1ccc(-c2ncco2)cc1NC(=O)N=c1[nH]nc2ccccn12,test_scaffolds
Cc1nc(CNC(=O)c2ccc(Cl)cc2O)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2cccc(C)c2O)c(C)s1,test_scaffolds
Cc1nc(CNC(=O)c2ccccc2O)c(C)s1,test_scaffolds
Cc1ccc(O)c(C(=O)NCc2nc(C)sc2C)c1,test_scaffolds
Cc1nc(CNC(=O)c2cc(Cl)ccc2O)c(C)s1,test_scaffolds
Cc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1S(C)(=O)=O,test_scaffolds
Cc1nc(CNC(=O)Nc2cc(-c3nnco3)ccc2C)c(C)s1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)c2nccnc2N)cc1,test_scaffolds
CCc1cc(NC(=O)Nc2cc(-c3ncco3)ccc2C)n(C)n1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)c2cn3cccnc3n2)cc1,test_scaffolds
Cc1nc(CNC(=O)Nc2ccc(OCC(C)C)nc2)c(C)s1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)C2CCCO2)cc1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)c2ncoc2C)cc1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)c2ccc3nnc(C)n3c2)cc1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)C(C)Cc2c(C)noc2C)cc1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)C2(C)CCCO2)cc1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)CC(C)c2c(C)noc2C)cc1,test_scaffolds
CCOC(=O)Nc1nc2c(s1)CN(C(=O)c1ccc(=O)[nH]c1)CC2,test_scaffolds
CCOC(=O)Nc1nc2c(s1)CN(C(=O)c1ccc[nH]c1=O)CC2,test_scaffolds
CCOC(=O)Nc1nc2c(s1)CN(C(=O)CC1CCCC1)CC2,test_scaffolds
COC(=O)Nc1nc2c(s1)CN(C(=O)c1ccc(=O)[nH]c1)CC2,test_scaffolds
COC(=O)Nc1nc2c(s1)CN(C(=O)c1ccc[nH]c1=O)CC2,test_scaffolds
COC(=O)Nc1nc2c(s1)CN(C(=O)c1cccn(C)c1=O)CC2,test_scaffolds
COC(=O)Nc1nc2c(s1)CN(C(=O)CC1CCCC1)CC2,test_scaffolds
COC(=O)Nc1nc2c(s1)CN(C(=O)Cc1cccs1)CC2,test_scaffolds
COC(=O)Nc1nc2c(s1)CN(C(=O)c1ccco1)CC2,test_scaffolds
COC(=O)Nc1nc2c(s1)CN(C(=O)c1ccsc1)CC2,test_scaffolds
Cc1noc(CCNC(=O)C2COc3ccc(F)cc3C2)n1,test_scaffolds
Cc1ccc2ncc(C(=O)NCCc3nc(C)no3)n2c1,test_scaffolds
Cc1noc(CCNC(=O)c2cc3ccccc3cc2OC(F)F)n1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
COc1cccc(C(=O)OCc2nc(-c3ccsc3)no2)c1F,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
N#Cc1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
COc1ccc(OC)c(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
O=C(COc1ccc(F)cc1)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
COc1ccccc1C(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
CCOc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
COc1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1OC,test_scaffolds
COc1cccc(C(=O)OCc2cnn(C)c2)c1F,test_scaffolds
CN(C)C(=O)c1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1cc(F)c(F)c(F)c1,test_scaffolds
COC(=O)Nc1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)ccc1F,test_scaffolds
O=C(CCCc1cc(F)ccc1F)N1CCN(CC(F)F)CC1,test_scaffolds
CC(OCc1ccccc1)C(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
Cc1c(C(=O)N2CCN(CC(F)F)CC2)cnn1-c1ccncc1,test_scaffolds
COc1cccc2cc(C(=O)Nc3cccc(-c4cn[nH]c4)c3)oc12,test_scaffolds
Cc1cc(C)n2nc(C(=O)Nc3cccc(-c4cn[nH]c4)c3)nc2n1,test_scaffolds
Cc1ccc(F)cc1C(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
CS(=O)c1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
CCn1nnc2cc(C(=O)Nc3cccc(-c4cn[nH]c4)c3)ccc21,test_scaffolds
COc1cc(C)ccc1OCC(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
COc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c(F)c1,test_scaffolds
COc1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1F,test_scaffolds
O=C(COc1ccccc1)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
COc1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
COc1cc(OC)cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
Cc1cccc(-n2cc(C(=O)Nc3cccc(-c4cn[nH]c4)c3)nn2)c1,test_scaffolds
CC(Sc1nncn1C)C(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
N#Cc1ccccc1C(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1cccc(F)c1,test_scaffolds
Cc1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
COc1ccc(OCC(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
COc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1ccccc1F,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1cc(F)ccc1F,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1F,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1cnc2sccn2c1=O,test_scaffolds
O=C(COc1ccccc1F)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
Cc1ccc(-n2cc(C(=O)Nc3cccc(-c4cn[nH]c4)c3)nn2)cc1,test_scaffolds
CC(C)c1cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)n[nH]1,test_scaffolds
CCOc1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
O=C(CNC(=O)c1ccsc1)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)ccc1F,test_scaffolds
COc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)nn1,test_scaffolds
CCCNC(=O)c1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
O=C(CCC1CCC1)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
COc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1F,test_scaffolds
CCOc1ccccc1OCC(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
COc1cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc(OC)c1C,test_scaffolds
Cc1ccc2ncc(C(=O)N(C(C)C)C3CCCC3)n2c1,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1ccc(N2CCNC2=O)cc1,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1cc(F)cc(F)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)ccc1C,test_scaffolds
COC(=O)c1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
CC(Oc1ccc(F)c(F)c1)C(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
Cc1ccc(F)c(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
CCN(C)C(=O)c1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
Cc1nc(-c2cccc(C(=O)Nc3cccc(-c4cn[nH]c4)c3)c2)no1,test_scaffolds
N#CCSc1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
COc1cc(F)c(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1OC,test_scaffolds
O=C(Cn1cc(C2CC2)nn1)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
C=CCOc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1OC,test_scaffolds
Cc1ccccc1OCC(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
COc1ccccc1OCC(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
Cc1cccc(OCC(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
Cc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
COc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c(OC)c1,test_scaffolds
CC(=O)Nc1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1cn(-c2ccccc2)nn1,test_scaffolds
Cc1ccc(OCC(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
CCC(=O)Nc1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
Cn1nnc2cc(C(=O)Nc3cccc(-c4cn[nH]c4)c3)ccc21,test_scaffolds
CC(C)CCn1cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)nn1,test_scaffolds
CNC(=O)c1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
Cc1cc(C)c(C(=O)NCc2cscn2)c(C)c1,test_scaffolds
Cc1ccc2ncc(C(=O)NCc3cscn3)n2c1,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1cc(F)c(F)cc1F,test_scaffolds
COc1cccc(C(=O)N(C2CCCC2)C2CC2)c1F,test_scaffolds
CCOc1ccc(OCC(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1ccc(F)cc1F,test_scaffolds
COc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1OC,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1cc2ccccc2o1,test_scaffolds
O=C(NCCc1c[nH]c2cc(F)ccc12)c1c[nH]c2cccc(F)c12,test_scaffolds
CCC(=O)c1ccc(OCC(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
NC(=O)Nc1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
NC(=O)NCc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
CC(Oc1cccc(F)c1)C(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
COc1cccc(OCC(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
Cc1ccc(CC(=O)Nc2cccc(-c3cn[nH]c3)c2)s1,test_scaffolds
COCCOc1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
CC(Oc1cccc(C#N)c1)C(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
CN(C)C(=O)c1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1ncoc1-c1cccs1,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)C1COc2ccccc21,test_scaffolds
COCc1cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)ccc1F,test_scaffolds
COc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c(C)c1,test_scaffolds
Cc1cc(C#N)ccc1C(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
CN(C)c1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c(F)c1,test_scaffolds
N#Cc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1cccc(OC(F)F)c1,test_scaffolds
Cc1ccccc1C(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1ccc(F)c(F)c1,test_scaffolds
COc1ccc(OC(C)C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
CCOc1cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)ccc1OC,test_scaffolds
COCc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
CC(Oc1ccccc1)C(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
COCc1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
O=C(CCc1cccnc1)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
CCOc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1OC,test_scaffolds
CC(C(=O)Nc1cccc(-c2cn[nH]c2)c1)c1cccs1,test_scaffolds
Cc1cc(F)ccc1C(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1ccc(F)cc1,test_scaffolds
O=C(Cc1cccs1)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
COc1cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)ccc1C,test_scaffolds
N#Cc1ccccc1OCC(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
CS(=O)(=O)c1cccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
CSc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
Cc1ccnc2nc(C(=O)Nc3cccc(-c4cn[nH]c4)c3)nn12,test_scaffolds
CC(Oc1ccccc1C#N)C(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
NC(=O)COc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
O=C(COCc1ccccc1Cl)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1cn(-c2ccc(F)cc2)nn1,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1cccc(F)c1F,test_scaffolds
Cn1cnnc1SCC(=O)Nc1cccc(-c2cn[nH]c2)c1,test_scaffolds
Cc1ccc2ncc(C(=O)NCc3c(C)n[nH]c3C)n2c1,test_scaffolds
O=C(Nc1cccc(-c2cn[nH]c2)c1)c1cc2cc(F)ccc2o1,test_scaffolds
C#CCOc1ccc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1,test_scaffolds
COc1cc(C)c(C(=O)Nc2cccc(-c3cn[nH]c3)c2)cc1OC,test_scaffolds
Cc1ccc(F)c(OCC(=O)Nc2cccc(-c3cn[nH]c3)c2)c1,test_scaffolds
O=C(C1COc2ccc(F)cc2C1)N1CCC(n2cncn2)CC1,test_scaffolds
COc1ccncc1NC(=O)c1c[nH]c2cccc(F)c12,test_scaffolds
N#CCCN(CCN1CCOCC1)C(=O)c1c[nH]c2cccc(F)c12,test_scaffolds
CCOC(=O)CN(Cc1ccc(F)cc1)C(=O)c1ccnnc1,test_scaffolds
COc1cccc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)c1F,test_scaffolds
Cc1ccc2ncc(C(=O)N3CCNC(=O)C3c3ccccc3)n2c1,test_scaffolds
N#CC(NC(=O)c1ccnnc1)c1cccc(Br)c1,test_scaffolds
O=C(NC1CCCN(Cc2ccccc2)C1=O)c1ccc2[nH]ccc2c1,test_scaffolds
Cc1cc(C(=O)NC2CCCN(Cc3ccccc3)C2=O)c(C)s1,test_scaffolds
O=C(NC1CCCN(Cc2ccccc2)C1=O)c1n[nH]c2ccccc12,test_scaffolds
O=C(NC1CCCN(Cc2ccccc2)C1=O)c1ccsc1,test_scaffolds
O=C(Cn1c(C2CCCCC2)nc2ccccc21)OCC(=O)C1CC1,test_scaffolds
O=C(Cn1cnnn1)NC1CCCN(Cc2ccccc2)C1=O,test_scaffolds
Cc1cc(C)c(C(=O)Nc2ccn(CCc3ccncc3)n2)c(C)c1,test_scaffolds
COc1cccc(C(=O)Nc2ccn(CCc3ccncc3)n2)c1F,test_scaffolds
O=C(NC1CCCN(Cc2ccccc2)C1=O)C1CCOC1,test_scaffolds
CCCC(NC(=O)c1cnc2ccc(C)cn12)c1nnc2ccccn12,test_scaffolds
Cc1c(C(=O)NC2(C)CCC(C)CC2)cnn1-c1ccncc1,test_scaffolds
COc1cccc2c1N(C(=O)c1cnn(-c3ccncc3)c1C)CCC2,test_scaffolds
Cc1nc2ccc3nc(NC(=O)c4ccncn4)sc3c2s1,test_scaffolds
Cc1nc2ccc3nc(NC(=O)c4cocn4)sc3c2s1,test_scaffolds
O=C(Nc1nc2ccc3ncsc3c2s1)c1ccncn1,test_scaffolds
O=C(Nc1nc2ccc3ncsc3c2s1)c1cocn1,test_scaffolds
COc1nc2ccc3nc(NC(=O)c4ccncn4)sc3c2s1,test_scaffolds
COc1nc2ccc3nc(NC(=O)c4cocn4)sc3c2s1,test_scaffolds
CSc1nc2ccc3nc(NC(=O)c4cocn4)sc3c2s1,test_scaffolds
COc1c2ccc(C(=O)N3CCCC3)cc2nn1C,test_scaffolds
COc1c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2nn1C,test_scaffolds
COc1c2ccc(C(=O)Nc3cc(C)on3)cc2nn1C,test_scaffolds
Cc1ccc2ncc(C(=O)OCC(=O)Nc3ccccc3)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)OCC(=O)N3c4ccccc4CC3C)n2c1,test_scaffolds
O=C(NCC1(c2ccc(F)cc2F)CC1)C1CCOCC1,test_scaffolds
N#Cc1cccc(C(=O)NCC2(c3ccc(F)cc3F)CC2)c1,test_scaffolds
CS(=O)c1ccc(C(=O)NCC2(c3ccc(F)cc3F)CC2)cc1,test_scaffolds
Cc1ccc2ncc(C(=O)OCC(=O)Nc3ccccc3C)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)OCc3nc(-c4cccnc4)no3)n2c1,test_scaffolds
COc1cccc(C(=O)NCC2(c3ccc(F)cc3F)CC2)c1,test_scaffolds
COc1cc(OC)cc(C(=O)NCC2(c3ccc(F)cc3F)CC2)c1,test_scaffolds
Cc1ccc2ncc(C(=O)OC(C)C(=O)Nc3ccccc3)n2c1,test_scaffolds
N#Cc1ccccc1C(=O)NCC1(c2ccc(F)cc2F)CC1,test_scaffolds
Cc1ccc2ncc(C(=O)OCC3CCOCC3)n2c1,test_scaffolds
COc1ccc(C(=O)NCC2(c3ccc(F)cc3F)CC2)cc1,test_scaffolds
Cc1cccc(NC(=O)COC(=O)c2cnc3ccc(C)cn23)c1,test_scaffolds
CN(C(=O)CCCc1cc(F)ccc1F)c1nccs1,test_scaffolds
O=C(NCC1(c2ccc(F)cc2F)CC1)c1n[nH]c2c1CCC2,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2cccc(OC)c2F)c1,test_scaffolds
COc1cccc(C(=O)Oc2cccc(C(N)=O)c2)c1F,test_scaffolds
COc1cccc(C(=O)Oc2ccc(C(=O)N(C)C)cc2)c1F,test_scaffolds
Cc1ccc2ncc(C(=O)OCC(=O)N3CCc4ccccc43)n2c1,test_scaffolds
CC(=O)Nc1cccc(C(=O)NCC2(c3ccc(F)cc3F)CC2)c1,test_scaffolds
CC(=O)Nc1ccc(C(=O)NCC2(c3ccc(F)cc3F)CC2)cc1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)c2cnc3ccc(C)cn23)cc1,test_scaffolds
Cc1ccc2ncc(C(=O)OCc3nnnn3-c3ccccc3)n2c1,test_scaffolds
CNC(=O)c1cccc(C(=O)NCC2(c3ccc(F)cc3F)CC2)c1,test_scaffolds
COc1ccc(C(=O)NCC2(c3ccc(F)cc3F)CC2)cc1OC,test_scaffolds
COc1cccc(C(=O)NCc2csc(C(C)(C)C)n2)c1F,test_scaffolds
NC(=O)Nc1cccc(C(=O)NCC2(c3ccc(F)cc3F)CC2)c1,test_scaffolds
Cc1ccc2ncc(C(=O)NCc3csc(C(C)(C)C)n3)n2c1,test_scaffolds
Cc1c(C(=O)NCC2(c3ccc(F)cc3F)CC2)cnn1C,test_scaffolds
Cc1ccc2ncc(C(=O)OCCn3cncn3)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)OCc3sc(C)nc3C)n2c1,test_scaffolds
Cc1ccc(=O)n(CC(=O)NCC2(c3ccc(F)cc3F)CC2)n1,test_scaffolds
Cc1nn(C)cc1C(=O)NCC1(c2ccc(F)cc2F)CC1,test_scaffolds
COCc1cc(C(=O)NCC2(c3ccc(F)cc3F)CC2)ccc1F,test_scaffolds
O=C(NCC1(c2ccc(F)cc2F)CC1)c1ccccc1,test_scaffolds
N#Cc1ccc(C(=O)NCC2(c3ccc(F)cc3F)CC2)cc1,test_scaffolds
COCc1ccc(C(=O)NCC2(c3ccc(F)cc3F)CC2)cc1,test_scaffolds
COCc1cccc(C(=O)NCC2(c3ccc(F)cc3F)CC2)c1,test_scaffolds
CC(C)(NC(=O)c1ccnnc1)c1ccc2c(c1)OCO2,test_scaffolds
O=C(CNC(=O)c1cccnc1)NCC1(c2ccc(F)cc2F)CC1,test_scaffolds
Cc1c(C(=O)Nc2cccc(-c3ncon3)c2)cnn1-c1ccncc1,test_scaffolds
Cc1nnc(Sc2ccc(NC(=O)c3ccnnc3)c(C)c2)s1,test_scaffolds
Cc1csc(Sc2ccc(NC(=O)c3ccnnc3)c(C)c2)n1,test_scaffolds
COc1cccc(C(=O)Oc2cccc(C(=O)N(C)C)c2)c1F,test_scaffolds
Cc1nc(C)c(C(=O)NC2CCCN(c3ccccc3F)C2=O)s1,test_scaffolds
CC(C(=O)NC1CCCN(c2ccccc2F)C1=O)c1ccsc1,test_scaffolds
O=C(CCC1CCCOC1)NC1CCCN(c2ccccc2F)C1=O,test_scaffolds
CCc1ncc(C(=O)NC2CCCN(c3ccccc3F)C2=O)s1,test_scaffolds
O=C(CCN1CCCC1=O)NC1CCCN(c2ccccc2F)C1=O,test_scaffolds
Cc1ccc2ncc(C(=O)NC(c3nnc4ccccn34)C(C)C)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)NCC(=O)OCC3CC3)n2c1,test_scaffolds
O=C(CCc1cccnc1)NC1CCCN(c2ccccc2F)C1=O,test_scaffolds
O=C(CCc1ccccc1)NC1CCCN(c2ccccc2F)C1=O,test_scaffolds
NS(=O)(=O)N1CCN(C(=O)CCCc2cc(F)ccc2F)CC1,test_scaffolds
Cc1ncsc1C(=O)NC1CCCN(c2ccccc2F)C1=O,test_scaffolds
COc1cccc(C(=O)Oc2cc(C(=O)N(C)C)ccc2C)c1F,test_scaffolds
CCC(=O)N1CCN(C(=O)CCCc2cc(F)ccc2F)CC1,test_scaffolds
CCC(=O)N1CCN(C(=O)c2cnn(-c3ccncc3)c2C)CC1,test_scaffolds
Cc1c(Br)cccc1CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
CCN(Cc1ccoc1)C(=O)c1ccc(OCC(F)F)nc1,test_scaffolds
CCN(Cc1ccoc1)C(=O)c1c(C)cc(C)cc1C,test_scaffolds
CCN(Cc1ccoc1)C(=O)c1cccc(OC)c1F,test_scaffolds
Cc1c(Br)cccc1CN1CCN(C(=O)N(C)C)CC1,test_scaffolds
Cc1cc(C)c(C(=O)N2CCCC(n3cccn3)C2)c(C)c1,test_scaffolds
Cc1ccc2ncc(C(=O)NCCCc3nc(C)cs3)n2c1,test_scaffolds
COc1cccc(C(=O)Oc2cccc(S(C)(=O)=O)c2)c1F,test_scaffolds
Cc1ccccc1C1(CNC(=O)c2cnn(-c3ccncc3)c2C)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2cccc(Br)c2C)CC1,test_scaffolds
Cc1c(Br)cccc1CN1CCN(CC(N)=O)CC1,test_scaffolds
CC1CCCCC1NC(=O)NC1CCCN(Cc2ccccc2)C1=O,test_scaffolds
Cc1ccc2ncc(C(=O)N3CCC(c4nc(C)cs4)CC3)n2c1,test_scaffolds
CC1CCC(NC(=O)NC2CCCN(Cc3ccccc3)C2=O)CC1,test_scaffolds
CC(=O)N1CCN(Cc2cccc(Br)c2C)CC1,test_scaffolds
Cc1csc(N(C)C(=O)CCCc2cc(F)ccc2F)n1,test_scaffolds
COC(=O)c1cc(C)nc2ccc(Br)cc12,test_scaffolds
CCc1noc(CN(C)C(=O)c2cnn(-c3ccncc3)c2C)n1,test_scaffolds
CC(NC(=O)NCC1CN2CCCCC2CO1)c1ccncc1,test_scaffolds
Cc1cccc(NC(=O)CCCc2cc(F)ccc2F)c1C(N)=O,test_scaffolds
CN(C(=O)CCCc1cc(F)ccc1F)c1ccccn1,test_scaffolds
COc1cccc(C(=O)Oc2cccc(C(=O)NC3CC3)c2)c1F,test_scaffolds
COCC(=O)N1CCN(Cc2cccc(Br)c2C)CC1,test_scaffolds
Cc1c(C(=O)N(C)CCN2CCOCC2)cnn1-c1ccncc1,test_scaffolds
CN(CCN1CCOCC1)C(=O)c1c[nH]c2cccc(F)c12,test_scaffolds
O=C(CNC(=O)NCC1(c2ccc(F)cc2F)CC1)NC1CC1,test_scaffolds
CSc1ccc(NC(=O)c2c[nH]c3cccc(F)c23)cn1,test_scaffolds
Cc1cc(C)c(C(=O)NC2CCc3nc(C)nn3C2)c(C)c1,test_scaffolds
Cc1c(Br)cccc1CN1CCN(c2cnccn2)CC1,test_scaffolds
O=C(NCC(=O)N1CCCC1)NCC1(c2ccc(F)cc2F)CC1,test_scaffolds
CCN(C(=O)c1cnn(-c2ccncc2)c1C)C1CCCCC1C,test_scaffolds
COc1cc(CNC(=O)NCC2CN3CCCCC3CO2)ccn1,test_scaffolds
O=C(NCCc1cccnc1)NCC1(c2ccc(F)cc2F)CC1,test_scaffolds
Cc1ccc2cccc(NC(=O)c3ccc(OCC(F)F)nc3)c2n1,test_scaffolds
Cc1cc(C)c2c(c1)N(C(=O)c1cnn(-c3ccncc3)c1C)CCC2,test_scaffolds
Cc1cc(C)c(C(=O)NCC(=O)N(C)CCc2ccccn2)c(C)c1,test_scaffolds
CC(C)(NC(=O)c1ccnnc1)c1ccc(Cl)cc1,test_scaffolds
N#CC(NC(=O)c1ccnnc1)c1cccc(Cl)c1,test_scaffolds
COc1cccc(C(=O)N(Cc2ccco2)CC2CCCO2)c1F,test_scaffolds
Cc1ccc2ncc(C(=O)N(Cc3ccco3)CC3CCCO3)n2c1,test_scaffolds
O=C(NCCCCn1ccccc1=O)C1COc2ccc(F)cc2C1,test_scaffolds
COCCN(Cc1cccnc1)C(=O)c1cnc2ccc(C)cn12,test_scaffolds
NC(=O)c1cccc(CNC(=O)N2CCc3ccc(Cl)cc3C2)c1,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3sccc3C(=O)NC3CC3)n2c1,test_scaffolds
COc1ccccc1C1CCCN1C(=O)c1cccc(OC)c1F,test_scaffolds
CCC(=O)N1CCN(Cc2cccc(Br)c2C)CC1,test_scaffolds
N#CC(NC(=O)c1ccnnc1)c1ccccc1F,test_scaffolds
COCCOc1ncccc1NC(=O)c1c[nH]c2cccc(F)c12,test_scaffolds
NC(=O)c1ccc(CNC(=O)N2CCc3ccc(Cl)cc3C2)cc1,test_scaffolds
CC(NC(=O)NC1CCCN(Cc2ccccc2)C1=O)C1CCCO1,test_scaffolds
CC(NC(=O)N1CCc2ccc(Cl)cc2C1)C1CCCO1,test_scaffolds
COc1cccc(C(=O)Nc2cc(C)nc(C(C)C)n2)c1F,test_scaffolds
Cn1cc(CCNC(=O)NCC2CN3CCCCC3CO2)cn1,test_scaffolds
O=C(c1c[nH]c2cccc(F)c12)N1CCC(Nc2ccccc2)C1,test_scaffolds
CC1CCCC(NC(=O)NC2CCCN(Cc3ccccc3)C2=O)C1,test_scaffolds
Cc1nn(C)c(C)c1CCNC(=O)NCC1CN2CCCCC2CO1,test_scaffolds
Cc1cc(C)c(C(=O)Nc2ccc3c(c2)oc(=O)n3C)c(C)c1,test_scaffolds
CC(=O)N1CCC(C(=O)NCc2nn(C)c(=O)c3ccccc23)CC1,test_scaffolds
COc1cccc(C(=O)Oc2ccc(N(C)C(N)=O)cc2)c1F,test_scaffolds
Cn1nc(CNC(=O)c2cccc3ccccc23)c2ccccc2c1=O,test_scaffolds
Cn1nc(CNC(=O)COc2ccccc2)c2ccccc2c1=O,test_scaffolds
CC(Oc1ccccc1)C(=O)NCc1nn(C)c(=O)c2ccccc12,test_scaffolds
Cc1ccccc1OCC(=O)NCc1nn(C)c(=O)c2ccccc12,test_scaffolds
Cc1cccc(OCC(=O)NCc2nn(C)c(=O)c3ccccc23)c1,test_scaffolds
Cc1ccc(OCC(=O)NCc2nn(C)c(=O)c3ccccc23)cc1,test_scaffolds
Cn1nc(CNC(=O)COc2ccc(F)cc2)c2ccccc2c1=O,test_scaffolds
Cn1nc(CNC(=O)NCc2ccccc2)c2ccccc2c1=O,test_scaffolds
O=C(NCc1nn(C2CCCC2)c(=O)c2ccccc12)C1CC1,test_scaffolds
Cc1cc(CC(C)NC(C)c2cccc(N3CCOC3=O)c2)n[nH]1,test_scaffolds
Cc1c(Br)cccc1CN1CCN(S(N)(=O)=O)CC1,test_scaffolds
O=C(NC(c1ccccc1)c1ccncc1)c1c[nH]c2cccc(F)c12,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)Nc1cnc(C2CC2)nc1,test_scaffolds
COc1ccccc1C(C)(C)NC(=O)c1ccnnc1,test_scaffolds
O=C(Nc1ccc(F)cc1-c1ccc(Cl)cc1)c1ccnnc1,test_scaffolds
CC(C)(NC(=O)c1ccnnc1)c1ccc(F)cc1,test_scaffolds
O=C(NCC1CN2CCCCC2CO1)NCC1Cc2ccccc21,test_scaffolds
N#CCCN(CC1CC1)C(=O)C1COc2ccc(F)cc2C1,test_scaffolds
Cc1ccc2ncc(C(=O)N(CCC#N)CC3CC3)n2c1,test_scaffolds
CCNC(=O)c1cccc(OC(=O)c2cccc(OC)c2F)c1,test_scaffolds
O=C(Nc1ccc(Cl)cc1-n1cccc1)c1ccnnc1,test_scaffolds
Cc1c(C(=O)N(C(C)C)C2CCCCC2)cnn1-c1ccncc1,test_scaffolds
Cc1nonc1NC(=O)c1cnn(-c2ccncc2)c1C,test_scaffolds
Cn1cc(C2CN(CCN3CCCc4ccccc43)CCO2)cn1,test_scaffolds
NC(=O)N1CCC(NC(=O)CCCc2cc(F)ccc2F)CC1,test_scaffolds
Cc1c(C(=O)NC2CCN(C(N)=O)CC2)cnn1-c1ccncc1,test_scaffolds
Cc1ccncc1NC(=O)c1c[nH]c2cccc(F)c12,test_scaffolds
O=C(NCC1CC=CCC1)NCC1CN2CCCCC2CO1,test_scaffolds
O=C(NCC1CC=CCC1)NC1CCCN(Cc2ccccc2)C1=O,test_scaffolds
Cn1cc(C2(C)CN(CCN3CCCc4ccccc43)CCO2)cn1,test_scaffolds
Cc1c(C(=O)N2CC(C)Cc3ccccc32)cnn1-c1ccncc1,test_scaffolds
N#CC(NC(=O)c1ccnnc1)c1ccc(F)cc1F,test_scaffolds
CCn1c(NC(=O)c2cnc3ccc(C)cn23)c(NC)c(O)nc1=O,test_scaffolds
CC(C)n1cnnc1CNC(=O)C1COc2ccc(F)cc2C1,test_scaffolds
Cc1c(C(=O)NC(C)C(C)N2CCOCC2)cnn1-c1ccncc1,test_scaffolds
CC(NC(=O)c1c[nH]c2cccc(F)c12)C(C)N1CCOCC1,test_scaffolds
Cc1ccc2ncc(C(=O)NC3CCCC3C)n2c1,test_scaffolds
O=C(NCC1(c2ccc(F)cc2F)CC1)NC1COc2ccccc21,test_scaffolds
Cc1cc(C)c(C(=O)N2CCCN(c3cccnn3)CC2)c(C)c1,test_scaffolds
Cc1cc(C)c(C(=O)N2CCCN(c3ccc(C)nn3)CC2)c(C)c1,test_scaffolds
CCn1cnnc1C1CCN(C(=O)c2c(C)cc(C)cc2C)CC1,test_scaffolds
O=C(NCc1nncn1C1CC1)C1COc2ccc(F)cc2C1,test_scaffolds
O=C(NCc1nncn1C1CC1)c1c[nH]c2cccc(F)c12,test_scaffolds
N#Cc1ccc(NC(=O)CCCc2cc(F)ccc2F)nc1,test_scaffolds
CN(CCN1CCCc2ccccc21)C(C(N)=O)c1cccc(F)c1,test_scaffolds
CCn1c(N)c(N(C)CCN2CCCc3ccccc32)c(=O)[nH]c1=O,test_scaffolds
COc1cccc(C(=O)NCc2csc(C(C)C)n2)c1F,test_scaffolds
Cc1ccc2ncc(C(=O)NCc3csc(C(C)C)n3)n2c1,test_scaffolds
COc1cccc(C(=O)Oc2cc(C(N)=O)ccc2C)c1F,test_scaffolds
O=C(Nc1cccc(C(=O)OCc2ccccc2)c1)c1ccnnc1,test_scaffolds
COc1cccc(C(=O)Nc2cc(F)ccc2-n2cccn2)c1F,test_scaffolds
Cc1c(Br)cccc1CN1CCN(C(C)C(N)=O)CC1,test_scaffolds
COC(=O)C1CCC(NC(=O)c2cnn(-c3ccncc3)c2C)CC1,test_scaffolds
N#CC(NC(=O)c1ccnnc1)c1ccc(Cl)cc1,test_scaffolds
Cc1noc(CNC(=O)N2CCc3ccc(Cl)cc3C2)n1,test_scaffolds
Cc1c(Br)cccc1CNC1(C(N)=O)CCCCC1,test_scaffolds
Cc1cn(-c2ccccc2)nc1NC(=O)c1c[nH]c2cccc(F)c12,test_scaffolds
Cc1cc(C)c(C(=O)N2CCC(c3nncn3C(C)C)CC2)c(C)c1,test_scaffolds
COc1cccc(C(=O)N2CCC(c3nncn3C(C)C)CC2)c1F,test_scaffolds
C#CCOc1ccccc1OC(=O)c1cccc(OC)c1F,test_scaffolds
CC(C)COc1ccc(C(C)(C)NC(=O)c2ccnnc2)cc1,test_scaffolds
COc1cccc(C(=O)Nc2nc3n(c2C#N)CCS3)c1F,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)c2c[nH]c3cccc(F)c23)C1,test_scaffolds
CCCOC1CCCN(C(=O)c2cnn(-c3ccncc3)c2C)CC1,test_scaffolds
c1ccc(Nc2nc(CN3CCCC4(C3)OCCO4)cs2)cc1,test_scaffolds
Cc1c(C(=O)NCC2(C)CCCC2)cnn1-c1ccncc1,test_scaffolds
CC(C)CC(NC(=O)CN1CCCC2(C1)OCCO2)c1ccccc1,test_scaffolds
CCc1nc(CNC(=O)c2c(C)cc(C)cc2C)cs1,test_scaffolds
CCc1nc(CNC(=O)c2cccc(OC)c2F)cs1,test_scaffolds
CCc1nc(CNC(=O)c2cnc3ccc(C)cn23)cs1,test_scaffolds
CN(C(=O)CCCc1cc(F)ccc1F)c1ccc(Cl)cn1,test_scaffolds
Cc1csc(NC(=O)CN2CCCC3(C2)OCCO3)n1,test_scaffolds
O=C(CN1CCCC2(C1)OCCO2)Nc1nccs1,test_scaffolds
CCC(C)(NC(=O)c1ccnnc1)c1ccccc1,test_scaffolds
CNC(=O)Cc1nc(CN2CCCC3(C2)OCCO3)cs1,test_scaffolds
CCCOc1ccc(CNC(=O)CN2CCCC3(C2)OCCO3)cc1,test_scaffolds
CC(C)(C)N(Cc1ccccc1)C(=O)CN1CCCC2(C1)OCCO2,test_scaffolds
CC(NC(=O)CN1CCCC2(C1)OCCO2)c1ccc(Cl)cc1,test_scaffolds
O=c1cc(CN2CCCC3(C2)OCCO3)[nH]c2ccnn12,test_scaffolds
CC(C1CC1)n1nccc1NC(=O)CN1CCCC2(C1)OCCO2,test_scaffolds
CC1CCC(C#N)(N(C)C(=O)C(C)N2CCCC3(C2)OCCO3)CC1,test_scaffolds
O=C(CN1CCCC2(C1)OCCO2)NCc1cc(F)cc(F)c1,test_scaffolds
CC(C)CCc1nc(CN2CCCC3(C2)OCCO3)cs1,test_scaffolds
Cc1ccccc1CNC(=O)C(C)N1CCCC2(C1)OCCO2,test_scaffolds
CN(Cc1ccccc1)C(=O)CN1CCCC2(C1)OCCO2,test_scaffolds
CCc1nc(NC(=O)CN2CCCC3(C2)OCCO3)sc1C,test_scaffolds
Cc1cc(C)n2cc(CN3CCCC4(C3)OCCO4)nc2n1,test_scaffolds
CCc1ccc(C(C)NC(=O)C(C)N2CCCC3(C2)OCCO3)cc1,test_scaffolds
CC(C(=O)NCc1ccccc1)N1CCCC2(C1)OCCO2,test_scaffolds
c1cnc2nc(CN3CCCC4(C3)OCCO4)cn2c1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)CN1CCCC2(C1)OCCO2,test_scaffolds
C1CCC(c2nc(CN3CCCC4(C3)OCCO4)no2)CC1,test_scaffolds
CCN(Cc1ccccc1)C(=O)C(C)N1CCCC2(C1)OCCO2,test_scaffolds
Cc1c(C(=O)NCCc2nc(C(C)C)no2)cnn1-c1ccncc1,test_scaffolds
Cc1ccc2ncc(C(=O)NCCc3nc(C(C)C)no3)n2c1,test_scaffolds
CC(C)c1noc(CCNC(=O)C2COc3ccc(F)cc3C2)n1,test_scaffolds
Cc1nc(NC(=O)C(C)N2CCCC3(C2)OCCO3)sc1C,test_scaffolds
CC1CCCCC1N(C)C(=O)CN1CCCC2(C1)OCCO2,test_scaffolds
O=C(CN1CCCC2(C1)OCCO2)NCc1ccc(Cl)cc1,test_scaffolds
CN(C)C(=O)Cc1nc(CN2CCCC3(C2)OCCO3)cs1,test_scaffolds
Brc1cnn(CCN2CCCC3(C2)OCCO3)c1,test_scaffolds
CC(C(=O)N1c2ccccc2CC1C)N1CCCC2(C1)OCCO2,test_scaffolds
CCN(Cc1ccccc1)C(=O)CN1CCCC2(C1)OCCO2,test_scaffolds
COc1cccc(CNC(=O)CN2CCCC3(C2)OCCO3)c1,test_scaffolds
CC(C)C(NC(=O)CN1CCCC2(C1)OCCO2)c1ccccc1,test_scaffolds
CCCN(Cc1ccc(C)cc1)C(=O)CN1CCCC2(C1)OCCO2,test_scaffolds
CC(C(=O)Nc1nccs1)N1CCCC2(C1)OCCO2,test_scaffolds
CCOc1cccc(CNC(=O)CN2CCCC3(C2)OCCO3)c1,test_scaffolds
CC(NC(=O)c1c[nH]c2cccc(F)c12)C(=O)N1CCCCC1,test_scaffolds
COCc1ccccc1CNC(=O)CN1CCCC2(C1)OCCO2,test_scaffolds
COCc1ccc(CNC(=O)CN2CCCC3(C2)OCCO3)cc1,test_scaffolds
CCCC(NC(=O)CN1CCCC2(C1)OCCO2)c1ccccc1,test_scaffolds
CC(NC(=O)C(C)N1CCCC2(C1)OCCO2)c1ccc(F)cc1,test_scaffolds
Cc1cc(C)n(-c2ccc(CN3CCCC4(C3)OCCO4)cc2)n1,test_scaffolds
Cc1ccc2c(c1)N(C(=O)c1cnn(-c3ccncc3)c1C)CCC2,test_scaffolds
CCCOc1cccc(CNC(=O)CN2CCCC3(C2)OCCO3)c1,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3ccccc3-c3ccncc3)n2c1,test_scaffolds
O=C(CN1CCCC2(C1)OCCO2)NCc1ccc(F)cc1,test_scaffolds
C1CCCC(OCCN2CCCC3(C2)OCCO3)CC1,test_scaffolds
Cc1ccccc1CN(C)C(=O)C(C)N1CCCC2(C1)OCCO2,test_scaffolds
CC1CCCC(NC(=O)C(C)N2CCCC3(C2)OCCO3)C1C,test_scaffolds
CCOc1ccc(CN(C)C(=O)CN2CCCC3(C2)OCCO3)cc1,test_scaffolds
c1cc(-c2nc(CN3CCCC4(C3)OCCO4)no2)co1,test_scaffolds
CC(c1nc2ccccc2c(=O)[nH]1)N1CCCC2(C1)OCCO2,test_scaffolds
CN(CC1CCC1)C(=O)c1ccc(OCC(F)F)nc1,test_scaffolds
O=C(Nc1ccc(-c2nc[nH]n2)cc1)c1ccc(OCC(F)F)nc1,test_scaffolds
Cc1ccc(CCNC(=O)NCC2(c3ccc(F)cc3F)CC2)cn1,test_scaffolds
CC1CCCCC1NC(=O)C(C)N1CCCC2(C1)OCCO2,test_scaffolds
CCc1ccc(C(C)NC(=O)CN2CCCC3(C2)OCCO3)cc1,test_scaffolds
CCc1nc(C(C)NC(=O)c2cnc3ccc(C)cn23)cs1,test_scaffolds
CC(C(=O)NCc1ccccc1Cl)N1CCCC2(C1)OCCO2,test_scaffolds
Cc1ccc(CNC(=O)C(C)N2CCCC3(C2)OCCO3)cc1,test_scaffolds
Cc1ccc2ncc(C(=O)N3CCN(Cc4ccccc4)CC3C)n2c1,test_scaffolds
Cc1ccccc1C(C)NC(=O)C(C)N1CCCC2(C1)OCCO2,test_scaffolds
CC(NC(=O)CN1CCCC2(C1)OCCO2)c1ccc(F)cc1,test_scaffolds
COC(C)c1nc(CN2CCCC3(C2)OCCO3)cs1,test_scaffolds
CCOCc1ccc(CNC(=O)CN2CCCC3(C2)OCCO3)cc1,test_scaffolds
O=C(CN1CCCC2(C1)OCCO2)NCCC1CCCCC1,test_scaffolds
CCOCc1ccccc1CNC(=O)CN1CCCC2(C1)OCCO2,test_scaffolds
COCc1cccc(CNC(=O)CN2CCCC3(C2)OCCO3)c1,test_scaffolds
CCc1cccc2c1N(C(=O)c1cnn(-c3ccncc3)c1C)CCC2,test_scaffolds
Cc1noc(C(NC(=O)N2CCc3ccc(Cl)cc3C2)C(C)C)n1,test_scaffolds
Cc1noc(C(NC(=O)c2cnn(-c3ccncc3)c2C)C(C)C)n1,test_scaffolds
CCN(CC1CC1)C(=O)c1cnc2ccc(C)cn12,test_scaffolds
CCN(CC1CC1)C(=O)C1COc2ccc(F)cc2C1,test_scaffolds
CC(C)(C)c1ccc(C(C#N)NC(=O)c2ccnnc2)cc1,test_scaffolds
Cn1cccc(NC(=O)c2cc3ccccc3cc2OC(F)F)c1=O,test_scaffolds
CC1(CNC(=O)NC2CCCN(Cc3ccccc3)C2=O)COC1,test_scaffolds
CC1(CNC(=O)c2c[nH]c3cccc(F)c23)CCCC1,test_scaffolds
COc1cccc(C(=O)NCC2(C)COC2)c1F,test_scaffolds
CC1(CNC(=O)c2c(Cl)ccc(Cl)c2Cl)COC1,test_scaffolds
Cc1ccc2ncc(C(=O)NCC3(C)COC3)n2c1,test_scaffolds
CC1(CNC(=O)C2COc3ccc(F)cc3C2)COC1,test_scaffolds
O=C(NCCOc1cccnc1)NCC1(c2ccc(F)cc2F)CC1,test_scaffolds
CC(C)c1cc(CNC(=O)NCC2CN3CCCCC3CO2)on1,test_scaffolds
Cc1c(C(=O)NC2CCC(C)CC2C)cnn1-c1ccncc1,test_scaffolds
Cc1noc(COC(=O)c2cnn(-c3ccncc3)c2C)n1,test_scaffolds
Cn1nnnc1SCC(=O)N1CC(c2nc(-c3ccco3)no2)C1,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CC(c2nc(-c3ccco3)no2)C1,test_scaffolds
O=C(Cc1ccccc1Cl)N1CC(c2nc(-c3ccco3)no2)C1,test_scaffolds
O=C(c1ccsc1)N1CC(c2nc(-c3ccco3)no2)C1,test_scaffolds
O=C(Cn1cccn1)N1CC(c2nc(-c3ccco3)no2)C1,test_scaffolds
CCN(C)C(=O)c1cccc(OC(=O)c2cccc(OC)c2F)c1,test_scaffolds
CCNC(=O)N1CCc2nc(NC(=O)c3ccsc3)sc2C1,test_scaffolds
COCCNC(=O)c1coc(NC(=O)c2cc(C)on2)n1,test_scaffolds
Cc1cc(C(=O)Nc2nc(C(=O)Nc3nccs3)co2)no1,test_scaffolds
Cc1cc(C(=O)Nc2nc(C(=O)NCC(F)(F)F)co2)no1,test_scaffolds
Cc1c(C(=O)NCCOc2cccnc2)cnn1-c1ccncc1,test_scaffolds
Cc1cc(C(=O)Nc2nc(C(=O)Nc3nc(C)c(C)s3)co2)no1,test_scaffolds
O=C(Nc1nc(-c2cccnc2)cs1)c1cc2n(n1)CCCO2,test_scaffolds
CC(NC(=O)N1CCc2ccc(Cl)cc2C1)C(=O)N1CCCCC1,test_scaffolds
CCN(C(=O)c1cnn2c1OCCC2)c1cccc(C)c1,test_scaffolds
COC(=O)c1ccccc1N(C)C(=O)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1cccc(Br)c1)c1cnn2c1OCCC2,test_scaffolds
N#Cc1ccc(Cl)cc1NC(=O)c1cnn2c1OCCC2,test_scaffolds
O=C(c1cnn2c1OCCC2)N1CCN(Cc2cccnc2)CC1,test_scaffolds
Cc1nc(NC(=O)c2cnn3c2OCCC3)sc1C,test_scaffolds
CS(=O)(=O)c1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
O=C(NCCn1cccc1)c1cnn2c1OCCC2,test_scaffolds
N#CC(NC(=O)c1ccnnc1)c1ccc(Cl)c(Cl)c1,test_scaffolds
O=C(OCc1ccccc1)C1CCCN1C(=O)c1ccnnc1,test_scaffolds
Cc1c(C(=O)N2CCCC(C(C)C)CC2)cnn1-c1ccncc1,test_scaffolds
O=C(NC1CCN(c2ccccc2)C1=O)c1c[nH]c2cccc(F)c12,test_scaffolds
CCCc1cc(NC(=O)c2ccc(OCC(F)F)nc2)n[nH]1,test_scaffolds
CCN(C(=O)c1cnc2ccc(C)cn12)C(C)c1cccnc1,test_scaffolds
COCc1csc(NC(=O)CCCc2cc(F)ccc2F)n1,test_scaffolds
COC1CCC2OCCN(CCN3CCCc4ccccc43)C2C1,test_scaffolds
O=C1CCN(C(=O)C2COc3ccc(F)cc3C2)c2ccccc2N1,test_scaffolds
CCNC(=O)c1ccc(OC(=O)c2cccc(OC)c2F)cc1,test_scaffolds
Cc1c(C(=O)N2CCCC(C(C)(C)C)CC2)cnn1-c1ccncc1,test_scaffolds
COc1nn(C)cc1C(=O)NCCn1nc(C(F)(F)F)n(C)c1=O,test_scaffolds
CC(C)(NC(=O)c1ccc(OCC(F)F)nc1)c1nccs1,test_scaffolds
CCC(NC(=O)NCC1CN2CCCCC2CO1)c1ccncc1,test_scaffolds
Cc1csc(C(C)(C)NC(=O)c2ccc(OCC(F)F)nc2)n1,test_scaffolds
CC(NC(=O)N1CCc2ccc(Cl)cc2C1)c1cnn(C)c1,test_scaffolds
O=C(C1COc2ccc(F)cc2C1)N1CCOC(c2nccs2)C1,test_scaffolds
O=C(c1c[nH]c2cccc(F)c12)N1CCOC(c2nccs2)C1,test_scaffolds
Cc1cccc(N(C)C(=O)CCCc2cc(F)ccc2F)n1,test_scaffolds
Cc1cc(=O)n(CCNC(=O)Nc2ccc3c(c2)OCCO3)cn1,test_scaffolds
Cc1nc(-c2cccs2)sc1CNC(=O)c1ncccn1,test_scaffolds
CS(=O)c1cccc(NC(=O)CCCc2cc(F)ccc2F)c1,test_scaffolds
Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,test_scaffolds
Cc1nc(-c2ccco2)sc1CNS(=O)(=O)N(C)C,test_scaffolds
CC(=O)c1cnc(NC(=O)CCCc2cc(F)ccc2F)s1,test_scaffolds
Cc1nc(-c2ccco2)sc1CNS(=O)(=O)c1cccnc1,test_scaffolds
CC(NC(=O)NCC1(c2ccc(F)cc2F)CC1)C1CCOC1,test_scaffolds
Cc1ccc2ncc(C(=O)N3CCCCC3CN3CCOCC3)n2c1,test_scaffolds
Cc1c(C(=O)N2CCC(C)CCC2C(C)C)cnn1-c1ccncc1,test_scaffolds
O=C(NCCC1CC1)NCC1CN2CCCCC2CO1,test_scaffolds
NC(=O)c1csc(NC(=O)CCCc2cc(F)ccc2F)n1,test_scaffolds
Cc1cc(C)c(C(=O)NCCc2ccc(C)nc2)c(C)c1,test_scaffolds
COc1cccc(C(=O)NCCc2ccc(C)nc2)c1F,test_scaffolds
Cc1ccccc1C(=O)NCCC(O)c1ccccc1,test_scaffolds
Cc1cccc(C(=O)NCCC(O)c2ccccc2)c1,test_scaffolds
Cc1ccc(C(=O)NCCC(O)c2ccccc2)cc1,test_scaffolds
N#Cc1cccc(C(=O)NCCC(O)c2ccccc2)c1,test_scaffolds
Cc1ccc(C(=O)NCCC(O)c2ccccc2)c(C)c1,test_scaffolds
CC(=O)N(C)c1ccccc1NC(=O)CCCc1cc(F)ccc1F,test_scaffolds
O=C(NCCC(O)c1ccccc1)c1cccc(Cl)c1,test_scaffolds
Cc1cc(C)c(C(=O)N2CCCC(N3CCCC3=O)C2)c(C)c1,test_scaffolds
COC(=O)c1ccc(C(=O)NCCC(O)c2ccccc2)cc1,test_scaffolds
CC(C)Oc1ccc(C(=O)NCCC(O)c2ccccc2)cc1,test_scaffolds
COc1cccc(OC)c1C(=O)NCCC(O)c1ccccc1,test_scaffolds
COc1ccc(C(=O)NCCC(O)c2ccccc2)cc1OC,test_scaffolds
COc1cccc(C(=O)N2CCCC(N3CCCC3=O)C2)c1F,test_scaffolds
CN(CC1CCC1)C(=O)c1c[nH]c2cccc(F)c12,test_scaffolds
COC(=O)C(C)(NC(=O)c1cnc2ccc(C)cn12)C1CC1,test_scaffolds
COC(=O)C(C)(NC(=O)C1COc2ccc(F)cc2C1)C1CC1,test_scaffolds
COC(=O)CCc1nnc(NC(=O)c2c(C)cc(C)cc2C)s1,test_scaffolds
O=C(NCc1ncc[nH]1)c1ccc(OCC(F)F)nc1,test_scaffolds
O=C(NCc1ncc[nH]1)c1cc2ccccc2cc1OC(F)F,test_scaffolds
Cn1ccc(CNC(=O)NCC2(c3ccc(F)cc3F)CC2)c1,test_scaffolds
NC(=O)c1cccc(NC(=O)CCCc2cc(F)ccc2F)n1,test_scaffolds
COc1cccc(C(=O)Nc2ccc(-c3nnc(C)o3)cc2)c1F,test_scaffolds
CCC(c1ccncc1)N(C)C(=O)c1cnn(-c2ccncc2)c1C,test_scaffolds
Cc1c(C(=O)N2CCN(C)CC2C(C)C)cnn1-c1ccncc1,test_scaffolds
CCN(C(=O)CCCc1cc(F)ccc1F)c1nc(C)cs1,test_scaffolds
CCC(C)(NC(=O)c1ccc(OCC(F)F)nc1)c1nccs1,test_scaffolds
CCC1CCCCCN1C(=O)c1cnn(-c2ccncc2)c1C,test_scaffolds
CCC(C(=O)NCCc1ccoc1)c1ccccc1,test_scaffolds
O=C(NCCc1ccoc1)c1cccc2ccccc12,test_scaffolds
CCOc1ccc(CC(=O)NCCc2ccoc2)cc1,test_scaffolds
COc1ccc(CC(=O)NCCc2ccoc2)cc1OC,test_scaffolds
O=S(=O)(NCCc1ccoc1)c1ccc2c(c1)CCCC2,test_scaffolds
O=C(NCCc1ccoc1)NCc1ccc(F)cc1,test_scaffolds
O=C(NCCc1ccoc1)NCc1ccc(Cl)cc1,test_scaffolds
Cn1nc(C(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)ccc1=O,test_scaffolds
Cc1cc(NC(=O)COc2ccc(-n3cccn3)nn2)no1,test_scaffolds
COc1ncc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cn1,test_scaffolds
Cn1ccnc1SCC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cn1ccnc1SCC1CCN(C(=O)c2cccs2)CC1,test_scaffolds
Cc1nnsc1C(=O)N1CCC(CSc2nccn2C)CC1,test_scaffolds
Cn1ccnc1SCC1CCN(C(=O)C2CCC2)CC1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2cc(-c3ccccc3)n[nH]2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)CCc2c(C)noc2C)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)C(C)(C)Oc2ccc(Cl)cc2)n1,test_scaffolds
COCCc1noc(C2CCN(C(=O)Cc3cccc(C)c3)CC2)n1,test_scaffolds
O=C(CCCc1ccccc1)N1CCOC2(CCOCC2)C1,test_scaffolds
O=S(=O)(Cc1ccccc1)N1CCOC2(CCOCC2)C1,test_scaffolds
O=C(NC1CCCCCC1)N1CCOC2(CCOCC2)C1,test_scaffolds
Cn1cccc(C(=O)NCCc2csc(-n3cccn3)n2)c1=O,test_scaffolds
O=C(NCCc1csc(-n2cccn2)n1)c1ccc2c(c1)OCO2,test_scaffolds
COc1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)on1,test_scaffolds
O=C(NCC(F)(F)F)c1cc(OCc2ccccc2)no1,test_scaffolds
COc1ccccc1OCC#CCNC(=O)c1ccno1,test_scaffolds
COc1ccccc1OCC#CCNC(=O)c1csc(C)n1,test_scaffolds
COc1ccccc1OCC#CCNS(=O)(=O)c1cccs1,test_scaffolds
COc1ccccc1OCC#CCNS(=O)(=O)C1CCCCC1,test_scaffolds
O=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccno1,test_scaffolds
Cc1cc(C)c(C(=O)Oc2ccc(OCC(N)=O)cc2)c(C)c1,test_scaffolds
CCC(c1ccncc1)N(CC)C(=O)c1cnn(-c2ccncc2)c1C,test_scaffolds
COC(=O)CCCc1nnc(NC(=O)c2c(C)cc(C)cc2C)s1,test_scaffolds
Cc1c(C(=O)NCC(C)N2CCOCC2C)cnn1-c1ccncc1,test_scaffolds
CC(CNC(=O)c1c[nH]c2cccc(F)c12)N1CCOCC1C,test_scaffolds
COC(=O)C1CCCC1NC(=O)c1cnc2ccc(C)cn12,test_scaffolds
Cc1cc(C)c(C(=O)Nc2ccnc(N(C)C)n2)c(C)c1,test_scaffolds
COc1cccc(C(=O)Nc2ccnc(N(C)C)n2)c1F,test_scaffolds
CC1(CNC(=O)NC2CCCN(Cc3ccccc3)C2=O)CCCO1,test_scaffolds
CC1(CNC(=O)N2CCc3ccc(Cl)cc3C2)CCCO1,test_scaffolds
Cc1cc(C)c(C(=O)NCCCOCC2CCOCC2)c(C)c1,test_scaffolds
Cc1ccc2ncc(C(=O)NCCCOCC3CCOCC3)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)N(C(C)C)C3CCOCC3)n2c1,test_scaffolds
CN(C(=O)C1COc2ccc(F)cc2C1)C1C2CCOC2C1(C)C,test_scaffolds
CCc1nc(C)c(C(C)OC(=O)c2cnc3ccc(C)cn23)s1,test_scaffolds
CCC1CCCC(NC(=O)c2cnn(-c3ccncc3)c2C)C1,test_scaffolds
Cc1c(C(=O)N2CCCCCC2CC(C)C)cnn1-c1ccncc1,test_scaffolds
O=C(Cc1cccs1)NCC1(O)CCc2ccccc2C1,test_scaffolds
CCC(NC(=O)c1cnn(-c2ccncc2)c1C)c1ccncc1,test_scaffolds
Cc1ccc2ncc(C(=O)NC(C)c3cnn(C)c3)n2c1,test_scaffolds
O=C(NC1CC2CCC1O2)N1CCc2ccc(Cl)cc2C1,test_scaffolds
Cc1ccc2ncc(C(=O)N(C)CCN3CCCC3=O)n2c1,test_scaffolds
CN(C)C(=O)c1cccc(CN2CCc3ccc(Cl)cc3C2)c1,test_scaffolds
O=C(c1ccsc1)N(Cc1ccoc1)Cc1cccs1,test_scaffolds
CC(Oc1ccccc1)C(=O)N(Cc1ccoc1)Cc1cccs1,test_scaffolds
O=C(COc1ccccc1F)N(Cc1ccoc1)Cc1cccs1,test_scaffolds
NC(=O)C1CCC(CNC(=O)N2CCc3ccc(Cl)cc3C2)O1,test_scaffolds
O=C(Nc1cccs1)N(Cc1ccoc1)Cc1cccs1,test_scaffolds
O=C(CN1CCc2ccc(Cl)cc2C1)NCc1cccs1,test_scaffolds
N#Cc1ccc(C(C(N)=O)N2CCc3ccc(Cl)cc3C2)cc1,test_scaffolds
O=C(NCC1(c2ccc(F)cc2F)CC1)NC1CC=CC1,test_scaffolds
O=C(c1ccco1)N(CCc1cccs1)Cc1ccoc1,test_scaffolds
CC(=O)N1CCC(NC(=O)CN2CCc3ccc(Cl)cc3C2)CC1,test_scaffolds
Cn1cc(N2CCCC(N3CCc4ccc(Cl)cc4C3)C2=O)cn1,test_scaffolds
Cc1csc(C(=O)NCCC(O)c2ccc3c(c2)OCO3)c1,test_scaffolds
Clc1ccc2c(c1)CN(Cc1cccnc1)CC2,test_scaffolds
N#Cc1ccsc1NC(=O)CCN1CCc2ccc(Cl)cc2C1,test_scaffolds
COC(=O)CCCc1nc(CN2CCc3ccc(Cl)cc3C2)no1,test_scaffolds
Cc1nc(CN2CCc3ccc(Cl)cc3C2)no1,test_scaffolds
Cc1csc(C(=O)NCCC(O)c2ccoc2)c1,test_scaffolds
Cc1c(C(=O)N2CCC(Cc3ccccc3)C2)cnn1-c1ccncc1,test_scaffolds
O=C(CN1CCc2ccc(Cl)cc2C1)NCc1ccco1,test_scaffolds
O=c1cc(CN2CCc3ccc(Cl)cc3C2)[nH]c2ccnn12,test_scaffolds
COC(=O)C(c1cccnc1)N1CCc2ccc(Cl)cc2C1,test_scaffolds
Cc1noc(C)c1CCN1CCc2ccc(Cl)cc2C1,test_scaffolds
OC(COc1ccccc1)CN1CCc2ccc(Cl)cc2C1,test_scaffolds
Cc1ccc2ncc(C(=O)N3CCCCC3c3ccc(C)o3)n2c1,test_scaffolds
Cc1c(C(=O)NC2CCC(C)(C)CC2)cnn1-c1ccncc1,test_scaffolds
CCN(CC)C(=O)c1ccc(OC(=O)c2cccc(OC)c2F)cc1,test_scaffolds
CCN(CC)C(=O)c1cccc(OC(=O)c2cccc(OC)c2F)c1,test_scaffolds
O=C(CN1CCc2ccc(Cl)cc2C1)NCc1cccnc1,test_scaffolds
CNC(=O)c1cccc(CN2CCc3ccc(Cl)cc3C2)c1,test_scaffolds
O=S(=O)(CCN1CCc2ccc(Cl)cc2C1)c1ccccc1,test_scaffolds
Cc1cc(C)c(C(=O)NC(C)CCN2CCOCC2)c(C)c1,test_scaffolds
COc1cccc(C(=O)NC(C)CCN2CCOCC2)c1F,test_scaffolds
O=C(NCC1CN2CCCCC2CO1)NC1CCCC2OCCC12,test_scaffolds
Cc1ccc2ncc(C(=O)NC(C)CCN3CCOCC3)n2c1,test_scaffolds
Cc1cc(C)c(C(=O)NCCCOC2CCOCC2)c(C)c1,test_scaffolds
NC(=O)C(c1ccc(F)cc1)N1CCc2ccc(Cl)cc2C1,test_scaffolds
NC(=O)C(c1ccccc1)N1CCc2ccc(Cl)cc2C1,test_scaffolds
O=C(Nc1ccccc1-c1ccc(=O)[nH]n1)c1ccc2c(c1)OCO2,test_scaffolds
O=C(Cn1cccc1)Nc1ccccc1-c1ccc(=O)[nH]n1,test_scaffolds
COCCN1CCN(C(=O)c2cnn(-c3ccncc3)c2C)CC1,test_scaffolds
O=C(Cc1ccccc1Cl)Nc1cc(-n2cccn2)ncn1,test_scaffolds
O=C(Nc1cc(-n2cccn2)ncn1)c1cc2ccccc2o1,test_scaffolds
Cc1ccccc1CC(=O)Nc1cc(-n2cccn2)ncn1,test_scaffolds
O=C(Nc1cc(-n2cccn2)ncn1)c1cc(-c2ccccc2)on1,test_scaffolds
O=C(Cn1cncn1)Nc1cc(-n2cccn2)ncn1,test_scaffolds
Cc1cc(C)n(-c2cc(NC(=O)Cc3noc4ccccc34)ncn2)n1,test_scaffolds
Cc1cc(C)n(-c2cc(NC(=O)Cc3ccccc3C)ncn2)n1,test_scaffolds
Cc1cc(C)n(-c2cc(NC(=O)Cc3ccccc3F)ncn2)n1,test_scaffolds
Cc1cc(C)n(-c2cc(NC(=O)Cn3cncn3)ncn2)n1,test_scaffolds
Cc1c(C(=O)N2CC(C)CCCC2C)cnn1-c1ccncc1,test_scaffolds
Cc1c(CCNC(=O)NCC2CN3CCCCC3CO2)cnn1C,test_scaffolds
CCCc1nc(CN2CCc3ccc(Cl)cc3C2)no1,test_scaffolds
CCc1nc(CN2CCc3ccc(Cl)cc3C2)no1,test_scaffolds
CN(Cc1ccco1)C(=O)CN1CCc2ccc(Cl)cc2C1,test_scaffolds
N#Cc1ccc(OCC(O)CN2CCc3ccc(Cl)cc3C2)cc1,test_scaffolds
CC(C)c1nc(CN2CCc3ccc(Cl)cc3C2)no1,test_scaffolds
O=c1n(CCN2CCc3ccc(Cl)cc3C2)nc2ccccn12,test_scaffolds
NC(=O)c1cccc(CN2CCc3ccc(Cl)cc3C2)c1,test_scaffolds
CN(Cc1cccs1)C(=O)CN1CCc2ccc(Cl)cc2C1,test_scaffolds
C#CCN1CCN(C(=O)CCCc2cc(F)ccc2F)CC1,test_scaffolds
C#CCN1CCN(C(=O)c2cnn(-c3ccncc3)c2C)CC1,test_scaffolds
CCCCc1nc(CN2CCc3ccc(Cl)cc3C2)no1,test_scaffolds
Cc1c(C(=O)N2CCCC(C)(C)CC2)cnn1-c1ccncc1,test_scaffolds
CC(NC(=O)CN1CCc2ccc(Cl)cc2C1)c1ccco1,test_scaffolds
CNC(=O)c1ccc(CN2CCc3ccc(Cl)cc3C2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(CN2CCc3ccc(Cl)cc3C2)cc1,test_scaffolds
Cc1c(C(=O)NCC(C)Cc2cccs2)cnn1-c1ccncc1,test_scaffolds
CN(C)c1nc(CN2CCc3ccc(Cl)cc3C2)ns1,test_scaffolds
Cc1ccc(CN(C)C(=O)CN2CCc3ccc(Cl)cc3C2)o1,test_scaffolds
O=C(NCCc1cscn1)NCC1(c2ccc(F)cc2F)CC1,test_scaffolds
COc1cccc(C(=O)Oc2c(C)nn(C)c2C)c1F,test_scaffolds
CC(C(=O)NCc1cccs1)N1CCc2ccc(Cl)cc2C1,test_scaffolds
OC1CCCCC1N1CCc2ccc(Cl)cc2C1,test_scaffolds
Cc1c(C(=O)NC(C)C2CCOC2)cnn1-c1ccncc1,test_scaffolds
O=C(CCC1CCCCC1)NCC1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
O=C1C(N2CCc3ccc(Cl)cc3C2)CCCN1CC(F)(F)F,test_scaffolds
Cc1cc(C)c(C(=O)NC(C)Cc2c(C)nn(C)c2C)c(C)c1,test_scaffolds
O=C(NCc1cccs1)NCC1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CS(=O)c1ccc(NC(=O)CCCc2cc(F)ccc2F)cc1,test_scaffolds
CCc1cc(NC(=O)c2c(C)cc(C)cc2C)nc(C)n1,test_scaffolds
CCc1cc(NC(=O)c2cccc(OC)c2F)nc(C)n1,test_scaffolds
CC(NC(=O)c1c[nH]c2cccc(F)c12)C(=O)N1CCCCC1C,test_scaffolds
COc1cccc(C(=O)N2CCCC3CCCC32)c1F,test_scaffolds
O=C(c1ccc(OCC(F)F)nc1)N1CCCC2CCCC21,test_scaffolds
Cc1cc(C)c(C(=O)NCCCc2nnc3n2CCCCC3)c(C)c1,test_scaffolds
COc1cccc(C(=O)NCCCc2nnc3n2CCCCC3)c1F,test_scaffolds
Cc1nnc(CN(C)C(=O)C2COc3ccc(F)cc3C2)n1C,test_scaffolds
COc1cccc(C(=O)N2CCCC2COc2ccccc2)c1F,test_scaffolds
COC1CCCCC1NC(=O)c1cnn(-c2ccncc2)c1C,test_scaffolds
O=C(NCCC1=CCOCC1)N1CCc2ccc(Cl)cc2C1,test_scaffolds
O=C(NCC1CN2CCCCC2CO1)NC1C2CCOC2C12CCC2,test_scaffolds
CCOC(C)c1nc(CN(C)C(=O)c2c(C)cc(C)cc2C)cs1,test_scaffolds
Cc1c(CNC(=O)N2CCc3ccc(Cl)cc3C2)cnn1C,test_scaffolds
Cc1cc(C)c(C(=O)NC2CCN(c3cc(C)nn3C)C2=O)c(C)c1,test_scaffolds
CN(C)C(=O)C1(CNC(=O)c2c[nH]c3cccc(F)c23)CCCC1,test_scaffolds
CCC(NC(=O)c1cnc2ccc(C)cn12)c1c(C)nn(C)c1C,test_scaffolds
Cc1nsc(NC(=O)CCCc2cc(F)ccc2F)n1,test_scaffolds
CC1(NC(=O)NC2CCCN(C(=O)OC(C)(C)C)C2)CCC1,test_scaffolds
Cc1ccc2ncc(C(=O)N3CC4CCCN4CC3C)n2c1,test_scaffolds
COc1ccc2c(c1)N(C(=O)C1COc3ccc(F)cc3C1)CCO2,test_scaffolds
COc1cccc(C(=O)N(C)CCc2cccs2)c1F,test_scaffolds
CN(CCc1cccs1)C(=O)c1ccc(OCC(F)F)nc1,test_scaffolds
O=C(CCCc1cc(F)ccc1F)N1CCCCC1c1cn[nH]c1,test_scaffolds
O=C(C1COc2ccc(F)cc2C1)N1CCCCC1c1cn[nH]c1,test_scaffolds
Cn1ccnc(NC(=O)c2cc3ccccc3cc2OC(F)F)c1=O,test_scaffolds
COc1ccc(OC(=O)c2cccc(OC)c2F)cc1OC,test_scaffolds
COc1cccc(C(=O)NC(C)c2csc(C(C)C)n2)c1F,test_scaffolds
Cc1ccc2ncc(C(=O)NC(C)c3csc(C(C)C)n3)n2c1,test_scaffolds
O=C(NC1CCc2[nH]ncc2C1)C1COc2ccc(F)cc2C1,test_scaffolds
CN(C(=O)NC1CCCN(C(=O)OC(C)(C)C)C1)C1CCC1,test_scaffolds
Cc1c(C(=O)N2CCC3(CCCC3)C2)cnn1-c1ccncc1,test_scaffolds
Cc1c(C(=O)NCCCCC2CCCC2)cnn1-c1ccncc1,test_scaffolds
COc1cccc(C(=O)NC2(c3cccc(F)c3)CCOCC2)c1F,test_scaffolds
O=C(NCCCc1ccccc1)NCC1(O)CCOc2ccccc21,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2cc3n(n2)CCCO3)n1,test_scaffolds
O=C(Nc1nc2c(s1)CCCC2)c1cc2n(n1)CCCO2,test_scaffolds
CC(C)(C)c1cc(NC(=O)c2cc3n(n2)CCCO3)on1,test_scaffolds
O=C(Nc1ccc(-n2cnnn2)cc1)c1cc2n(n1)CCCO2,test_scaffolds
COc1ccccc1CCNC(=O)c1cc2n(n1)CCCO2,test_scaffolds
COc1ccc(CCNC(=O)c2cc3n(n2)CCCO3)cc1,test_scaffolds
COc1cccc(CCNC(=O)c2cc3n(n2)CCCO3)c1,test_scaffolds
O=C(NCCc1ccc(Cl)cc1)c1cc2n(n1)CCCO2,test_scaffolds
O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2n(n1)CCCO2,test_scaffolds
Cc1nnc(CNC(=O)c2cc3n(n2)CCCO3)o1,test_scaffolds
O=C(NCCc1ccc(C(F)(F)F)cc1)c1cc2n(n1)CCCO2,test_scaffolds
CC1(C)OCC2(CO1)CN(C(=O)c1cc3n(n1)CCCO3)C2,test_scaffolds
Cc1cc2cc(CNC(=O)c3cc4n(n3)CCCO4)ccc2[nH]1,test_scaffolds
Cn1cc2ccc(NC(=O)c3cc4n(n3)CCCO4)cc2n1,test_scaffolds
COC(=O)C(Cc1ccccc1)NC(=O)c1cc2n(n1)CCCO2,test_scaffolds
CSc1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
O=C(NCCOc1ccc(F)cc1)c1cnn2c1OCCC2,test_scaffolds
O=C(c1ccco1)N1CCN(C(=O)c2cnn3c2OCCC3)CC1,test_scaffolds
O=C(NCCN1CCOCC1)c1cnn2c1OCCC2,test_scaffolds
O=C(NC1CCCCCC1)c1cnn2c1OCCC2,test_scaffolds
CCN(C(=O)c1cnn2c1OCCC2)c1ccccc1,test_scaffolds
CCN(C(=O)c1cnn2c1OCCC2)c1ccccc1C,test_scaffolds
CCc1ccccc1NC(=O)c1cnn2c1OCCC2,test_scaffolds
CCc1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
CCCCc1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
O=C(Nc1ccccc1F)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1ccccc1Cl)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1ccc(Cl)cc1)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1ccc(Br)cc1)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1ccccc1C(F)(F)F)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)c1)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1ccc(C(F)(F)F)cc1)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1ccccc1O)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1cccc(O)c1)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1ccc(O)cc1)c1cnn2c1OCCC2,test_scaffolds
COc1cccc(NC(=O)c2cnn3c2OCCC3)c1,test_scaffolds
COc1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
CCOc1ccccc1NC(=O)c1cnn2c1OCCC2,test_scaffolds
CCOc1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnn2c1OCCC2,test_scaffolds
CSc1ccccc1NC(=O)c1cnn2c1OCCC2,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2cnn3c2OCCC3)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
N#Cc1ccccc1NC(=O)c1cnn2c1OCCC2,test_scaffolds
CC(=O)c1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cnn3c2OCCC3)c1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
COC(=O)c1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
COC(=O)c1ccccc1NC(=O)c1cnn2c1OCCC2,test_scaffolds
CCCCOC(=O)c1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
NC(=O)c1ccccc1NC(=O)c1cnn2c1OCCC2,test_scaffolds
NC(=O)c1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
O=C(Nc1cccc(Cl)c1Cl)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1ccc(Cl)cc1Cl)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1ccc(Cl)c(Cl)c1)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1cc(Cl)ccc1Cl)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1ccc(F)cc1F)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1cc(F)ccc1F)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1ccc(Br)cc1F)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1ccc(F)c(Cl)c1)c1cnn2c1OCCC2,test_scaffolds
Cc1cccc(NC(=O)c2cnn3c2OCCC3)c1C,test_scaffolds
Cc1ccc(NC(=O)c2cnn3c2OCCC3)c(C)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cnn3c2OCCC3)c1,test_scaffolds
Cc1ccc(NC(=O)c2cnn3c2OCCC3)cc1C,test_scaffolds
Cc1cccc(C)c1NC(=O)c1cnn2c1OCCC2,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cnn3c2OCCC3)c1,test_scaffolds
COc1ccc(NC(=O)c2cnn3c2OCCC3)c(OC)c1,test_scaffolds
COc1ccc(OC)c(NC(=O)c2cnn3c2OCCC3)c1,test_scaffolds
Cc1c(Cl)cccc1NC(=O)c1cnn2c1OCCC2,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)c1cnn2c1OCCC2,test_scaffolds
Cc1ccc(NC(=O)c2cnn3c2OCCC3)cc1Cl,test_scaffolds
Cc1ccc(NC(=O)c2cnn3c2OCCC3)cc1F,test_scaffolds
Cc1cc(Br)ccc1NC(=O)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cnn2c1OCCC2,test_scaffolds
COc1ccc(Cl)cc1NC(=O)c1cnn2c1OCCC2,test_scaffolds
COc1ccc(C)cc1NC(=O)c1cnn2c1OCCC2,test_scaffolds
Cc1cc(C)c(NC(=O)c2cnn3c2OCCC3)c(C)c1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)c1cnn2c1OCCC2,test_scaffolds
Cc1cc(NC(=O)c2cnn3c2OCCC3)ccc1Br,test_scaffolds
O=C(Nc1nccs1)c1cnn2c1OCCC2,test_scaffolds
Cc1csc(NC(=O)c2cnn3c2OCCC3)n1,test_scaffolds
CCOC(=O)Cc1csc(NC(=O)c2cnn3c2OCCC3)n1,test_scaffolds
O=C(Nc1ccc(F)c(F)c1F)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1cc(Cl)cc(Cl)c1)c1cnn2c1OCCC2,test_scaffolds
COc1ccc(NC(=O)c2cnn3c2OCCC3)cc1Cl,test_scaffolds
CSc1cccc(NC(=O)c2cnn3c2OCCC3)c1,test_scaffolds
CC(C)c1ccccc1NC(=O)c1cnn2c1OCCC2,test_scaffolds
COc1cc(NC(=O)c2cnn3c2OCCC3)cc(OC)c1OC,test_scaffolds
NC(=O)Cc1csc(NC(=O)c2cnn3c2OCCC3)n1,test_scaffolds
CNC(=O)Cc1csc(NC(=O)c2cnn3c2OCCC3)n1,test_scaffolds
Cc1nc(NC(=O)c2cnn3c2OCCC3)sc1C(=O)N(C)C,test_scaffolds
N#Cc1cccc(NC(=O)c2cnn3c2OCCC3)c1,test_scaffolds
N#Cc1ccc(NC(=O)c2cnn3c2OCCC3)cc1,test_scaffolds
Cc1cnc(NC(=O)c2cnn3c2OCCC3)s1,test_scaffolds
O=C(Nc1cccc(OC(F)F)c1)c1cnn2c1OCCC2,test_scaffolds
O=C(Nc1ccccc1OC(F)(F)F)c1cnn2c1OCCC2,test_scaffolds
O=C(NC1CC(=O)N(C2CC2)C1)c1cnn2c1OCCC2,test_scaffolds
CC(C)(NC(=O)c1ccnnc1)c1ccc(F)cc1Cl,test_scaffolds
CN(C(=O)c1c[nH]c2cccc(F)c12)C1CCc2ccccc2C1,test_scaffolds
CCc1nnc(-c2ccc(NC(=O)c3cccc(OC)c3F)cc2)o1,test_scaffolds
COC(=O)CN(C(=O)c1cnc2ccc(C)cn12)C1CCOCC1,test_scaffolds
Cc1ccccc1NC(=O)NC1CCCN(C(=O)OC(C)(C)C)C1,test_scaffolds
COC(=O)CCN(C(=O)c1cnc2ccc(C)cn12)C1CCOCC1,test_scaffolds
Cc1ccc2ncc(C(=O)N3CC(C)OCC3c3ccccc3)n2c1,test_scaffolds
NC(=O)c1ccc(NC(=O)CCCc2cc(F)ccc2F)c(F)c1,test_scaffolds
Cc1cc(C)c(C(=O)NCC2CN(C3CC3)CCO2)c(C)c1,test_scaffolds
COc1cccc(C(=O)NCC2CN(C3CC3)CCO2)c1F,test_scaffolds
O=C(NCC1CN(C2CC2)CCO1)c1c[nH]c2cccc(F)c12,test_scaffolds
CC(C(N)=O)N1CCN(C(=O)CCCc2cc(F)ccc2F)CC1,test_scaffolds
C#Cc1cccc(NC(=O)NC2CCCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
Cc1ccc2ncc(C(=O)N3CCC(C)CC3c3ccco3)n2c1,test_scaffolds
CC1C(=O)Nc2ccccc2N1C(=O)CCCc1cc(F)ccc1F,test_scaffolds
COc1cccc(C(=O)N(C)c2c(C)noc2C)c1F,test_scaffolds
Cc1ccc2ncc(C(=O)N(C)c3c(C)noc3C)n2c1,test_scaffolds
Cc1cc(C)c(C(=O)Nc2nc3ccc(F)cn3n2)c(C)c1,test_scaffolds
COc1cccc(C(=O)Nc2nc3ccc(F)cn3n2)c1F,test_scaffolds
Cc1cc(C)c(C(=O)N2CCN(C(C)c3cccnc3)CC2)c(C)c1,test_scaffolds
COc1cccc(C(=O)N2CCN(C(C)c3cccnc3)CC2)c1F,test_scaffolds
COCC(C)N1CCN(C(=O)CCCc2cc(F)ccc2F)CC1,test_scaffolds
COCC(C)N1CCN(C(=O)c2cnn(-c3ccncc3)c2C)CC1,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)NC1(C#N)CC1,test_scaffolds
Cc1cc(C)c(C(=O)Nc2cccc(Cn3cnnc3)c2)c(C)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(NC(=O)N2CCCCCC2)C1,test_scaffolds
Cc1cccc(C)c1NC(=O)NC1CCCN(C(=O)OC(C)(C)C)C1,test_scaffolds
CC(C)(C)n1cc(C#N)c(NC(=O)c2ccc(OCC(F)F)nc2)n1,test_scaffolds
Cc1cc(C)c(C(=O)N2CCC(Cc3cnn(C)c3)C2)c(C)c1,test_scaffolds
Cc1ccc2ncc(C(=O)N3CCC(Cc4cnn(C)c4)C3)n2c1,test_scaffolds
Cc1cc(=O)n(C)cc1NC(=O)c1cnn(-c2ccncc2)c1C,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3cn(C)c(=O)cc3C)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)NCCc3cn4cccc(C)c4n3)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)NC3(C#N)CCOCC3)n2c1,test_scaffolds
Cc1nc(CNC(=O)c2c[nH]c3cccc(F)c23)no1,test_scaffolds
Cc1ccc2ncc(C(=O)NC3(C(=O)NCC(C)C)CCCC3)n2c1,test_scaffolds
C#CCN(C(=O)CCCc1cc(F)ccc1F)c1nccs1,test_scaffolds
Cc1cc(C)c2c(c1)CCCN2C(=O)c1cnn(-c2ccncc2)c1C,test_scaffolds
Cc1cc(C)c(C(=O)NCc2csc(N(C)C)n2)c(C)c1,test_scaffolds
Cc1ccc2ncc(C(=O)NCc3csc(N(C)C)n3)n2c1,test_scaffolds
COc1cccc(C(=O)N(C)C(C)Cc2cccs2)c1F,test_scaffolds
CC(Cc1cccs1)N(C)C(=O)c1ccc(OCC(F)F)nc1,test_scaffolds
CC(OC(=O)c1ccc(OCC(F)F)nc1)c1ccc(C#N)cc1,test_scaffolds
CN1C(=O)CN(C(=O)CCCc2cc(F)ccc2F)c2ccccc21,test_scaffolds
Cc1c(C(=O)NC2CCC(C)(C)CC2C)cnn1-c1ccncc1,test_scaffolds
Cc1c(C(=O)NC2(C#N)CCCC(C)C2)cnn1-c1ccncc1,test_scaffolds
O=C(Nc1ccn(CC(F)F)n1)c1ccc(OCC(F)F)nc1,test_scaffolds
Cc1ccc2ncc(C(=O)N(CC3CC3)CC(F)(F)F)n2c1,test_scaffolds
CCC1CCc2ccccc2N1C(=O)c1cnn(-c2ccncc2)c1C,test_scaffolds
Cc1c(C(=O)NCC2CCOC2C(C)C)cnn1-c1ccncc1,test_scaffolds
Cc1c(C(=O)N(C)CC2CCOC2)cnn1-c1ccncc1,test_scaffolds
O=C(NCCc1c[nH]c2ccc(F)cc12)c1c[nH]c2cccc(F)c12,test_scaffolds
Cc1ccc2ncc(C(=O)NCC3CCC(C(N)=O)CC3)n2c1,test_scaffolds
COC(=O)CC1(NC(=O)c2cnc3ccc(C)cn23)CCOCC1,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3ccc4c(c3)C(=O)CCC4)n2c1,test_scaffolds
COC(C)c1nc(CN(C)C(=O)c2c(C)cc(C)cc2C)cs1,test_scaffolds
CCC1(CNC(=O)c2cnc3ccc(C)cn23)CC1,test_scaffolds
CC(C)C1CCCCN1C(=O)c1cccc(Nc2cnn(C)c2)c1,test_scaffolds
Cc1cnc(C(C)(C)NC(=O)c2ccc(OCC(F)F)nc2)s1,test_scaffolds
Cc1nnc(CN2CCc3ccccc3C2Cc2ccccc2)n1C,test_scaffolds
COc1cccc(C(=O)N2CCCC2c2cccc(N(C)C)c2)c1F,test_scaffolds
CCOC(=O)CN(C(=O)c1cnc2ccc(C)cn12)C1CCCC1,test_scaffolds
COc1cccc(C(=O)NCC(c2cccnc2)C(C)C)c1F,test_scaffolds
Cn1cnnc1CN1CCc2ccccc2C1Cc1ccccc1,test_scaffolds
Cc1ccc2ncc(C(=O)N3CCC(OCC4CCCC4)CC3)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3ccc(-c4ccccc4)nn3)n2c1,test_scaffolds
O=C1CCCN1CCN1CCc2ccccc2C1Cc1ccccc1,test_scaffolds
CC(C)(C)c1nc(CNC(=O)c2c[nH]c3cccc(F)c23)no1,test_scaffolds
Cc1cc(C)c(C(=O)NCc2ccc(=O)[nH]c2)c(C)c1,test_scaffolds
O=C(NCc1ccc(=O)[nH]c1)C1COc2ccc(F)cc2C1,test_scaffolds
O=C(NCc1ccc(=O)[nH]c1)c1c(Cl)ccc(Cl)c1Cl,test_scaffolds
COc1cccc(C(=O)NCc2ccc(=O)[nH]c2)c1F,test_scaffolds
Nc1ccnc(CN2CCc3ccccc3C2Cc2ccccc2)n1,test_scaffolds
Cn1nc(CNC(=O)c2cccnc2)cc1-c1ccncc1,test_scaffolds
Cn1nc(CNC(=O)CC2CCCC2)cc1-c1ccncc1,test_scaffolds
Cn1nc(CNS(=O)(=O)C2CCCCC2)cc1-c1ccncc1,test_scaffolds
Cn1nc(CNC(=O)NC2CCCCCC2)cc1-c1ccncc1,test_scaffolds
CC(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
CCC(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
COC(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
CCCC(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
CC(C)C(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
COCC(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
CC(C)CC(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
CCCCC(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
CC(C)(C)C(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
CCOCC(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
O=C(NCc1cc(-c2ccncc2)n(C2CCCC2)n1)C1CCCC1,test_scaffolds
CCC(CC)C(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
CC(C)(C)CC(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
CS(=O)(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
CCS(=O)(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
CCCS(=O)(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
CC(C)S(=O)(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
CCNC(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
CC(C)(C)NC(=O)NCc1cc(-c2ccncc2)n(C2CCCC2)n1,test_scaffolds
Cn1nc(CNC(=O)c2ccco2)cc1-c1ccccn1,test_scaffolds
Cn1nc(CNS(=O)(=O)C2CCCCC2)cc1-c1ccccn1,test_scaffolds
Cn1nc(CNC(=O)NC2CCCCC2)cc1-c1ccccn1,test_scaffolds
O=C(NCc1cc(-c2ccccn2)n(C2CCCC2)n1)C1CCCC1,test_scaffolds
Cc1ccc2ncc(C(=O)N(CCC(F)(F)F)CC3CC3)n2c1,test_scaffolds
Cc1ccc2ncc(C(=O)N(C)C(C)C3(C)CC3)n2c1,test_scaffolds
CC(N(C)C(=O)C1COc2ccc(F)cc2C1)C1(C)CC1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)c1cnn(-c2ccncc2)c1C,test_scaffolds
O=C(CCCc1cc(F)ccc1F)Nc1cccc2[nH]cnc12,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)Nc1cncnc1N(C)C,test_scaffolds
Cc1cc(C)c(C(=O)NCCn2cnnc2C2CC2)c(C)c1,test_scaffolds
Cc1ccc2ncc(C(=O)NCCC3CCC3)n2c1,test_scaffolds
Cc1c(C(=O)N(C)C2CCC(C)(C)CC2)cnn1-c1ccncc1,test_scaffolds
Cc1c(C(=O)NC2CCCCC2C(N)=O)cnn1-c1ccncc1,test_scaffolds
O=C(CCCc1cc(F)ccc1F)N1CCCC(c2cn[nH]c2)C1,test_scaffolds
C#CCN(C(=O)c1cnc2ccc(C)cn12)C1CCCC1,test_scaffolds
CC(C)CNC(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCN(CC)C(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
C=C(C)CN(CC)C(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(C)C(C)NC(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
C=CCN(CC=C)C(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
C#CCNC(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cn1nc2n(c1=O)CCN(CCCCC(F)(F)F)C2,test_scaffolds
CCS(=O)(=O)NCCCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cc1c(C(=O)NC2CCCCC2(C)C)cnn1-c1ccncc1,test_scaffolds
CC(=O)C(NC(=O)CN1CCn2c(nn(C)c2=O)C1)C(C)C,test_scaffolds
Cn1nc2n(c1=O)CCN(CC(=O)Nc1nccs1)C2,test_scaffolds
CCC1CCCCC1N(C)C(=O)c1cnn(-c2ccncc2)c1C,test_scaffolds
Cn1nc2n(c1=O)CCN(CCCN1CCOCC1)C2,test_scaffolds
CC(C)OC(=O)CCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
O=C(NCC1CN2CCCCC2CO1)N1CCCC2(CC=CCC2)C1,test_scaffolds
Cn1nc2n(c1=O)CCN(CCOc1ccc3c(c1)CCC(=O)N3)C2,test_scaffolds
Cn1nc2n(c1=O)CCN(CCCSc1ccccc1Cl)C2,test_scaffolds
COCCCCCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCCCOCCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cn1nc2n(c1=O)CCN(CCCOc1cccc3ccccc13)C2,test_scaffolds
CC(C(=O)N(C)CCC#N)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCCCOC(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
C=CCN(CC=C)C(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(c1ccncc1)N(C)C(=O)NCC1CN2CCCCC2CO1,test_scaffolds
Cn1nccc1C1CCN(C(=O)CCCc2cc(F)ccc2F)CC1,test_scaffolds
O=C(CCCc1cc(F)ccc1F)N1CCC(c2ccn[nH]2)CC1,test_scaffolds
C=C(C)CN(CC)C(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CN(CC(=O)NC(C)(C)C)C(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(C)C(C)(C#N)NC(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(C)NC(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cn1nc2n(c1=O)CCN(CC1(CO)COC1)C2,test_scaffolds
CCN(CC(C)C#N)C(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCOC(=O)c1nnc(NC(=O)c2c(C)cc(C)cc2C)s1,test_scaffolds
CNS(=O)(=O)CCCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
COC(=O)CCCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cn1nc2n(c1=O)CCN(CC(=O)N(CCC#N)CCC#N)C2,test_scaffolds
CC(CNC(=O)c1c[nH]c2cccc(F)c12)c1cccs1,test_scaffolds
CCOC(=O)CCCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cn1nc2n(c1=O)CCN(Cc1cccc3c1OCCO3)C2,test_scaffolds
CC(C(=O)NCC(F)(F)F)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(C(=O)N1CCc2ccccc2C1)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
COCCNC(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(C(=O)N(C(C)C)C(C)C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cn1nc2n(c1=O)CCN(CC(O)CN1CCOCC1)C2,test_scaffolds
CC(C)CCCC(C)NC(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
COc1cccc(C(=O)Nc2ccccc2-n2ccc(C)n2)c1F,test_scaffolds
CC(CCSc1ccccc1)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCc1nc(NC(=O)CN2CCn3c(nn(C)c3=O)C2)sc1C,test_scaffolds
CC(C)CN(C(=O)CN1CCn2c(nn(C)c2=O)C1)C(C)C,test_scaffolds
CCOCCNC(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCN(CCC#N)C(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cn1nc2n(c1=O)CCN(CCCOCC(F)(F)F)C2,test_scaffolds
CC(NCCc1nnc(-c2ccccc2)o1)c1ccc2c(c1)OCO2,test_scaffolds
CCOC(=O)C(CC)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(C(=O)N(C)C(C)C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CN(CC(F)(F)F)C(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCOC(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CN(Cc1ccncc1)C(=O)NCC1CN2CCCCC2CO1,test_scaffolds
Cn1nc2n(c1=O)CCN(CC(=O)NC1CCCCNC1=O)C2,test_scaffolds
CCNC(=O)CCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
O=C(NCC1(O)CCCCC1)c1c[nH]c2cccc(F)c12,test_scaffolds
Cn1nc2n(c1=O)CCN(CC(=O)N1CCc3ccccc31)C2,test_scaffolds
CCCCCNC(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cc1sc2nc(CN3CCn4c(nn(C)c4=O)C3)[nH]c(=O)c2c1C,test_scaffolds
Cn1nc2n(c1=O)CCN(CC(=O)N1CCc3ccccc3C1)C2,test_scaffolds
CN(CCC1CC1)C(=O)NCC1CN2CCCCC2CO1,test_scaffolds
CN(CC(O)C1CC1)C(=O)NCC1CN2CCCCC2CO1,test_scaffolds
Cc1nc(NC(=O)C(C)N2CCn3c(nn(C)c3=O)C2)sc1C,test_scaffolds
CC(C1CC1)N(C(=O)NCC1CN2CCCCC2CO1)C1CC1,test_scaffolds
O=C(NCC1CN2CCCCC2CO1)N1CCC(c2ccn[nH]2)CC1,test_scaffolds
Cn1nc2n(c1=O)CCN(CC(=O)Nc1ccnn1C1CCCC1)C2,test_scaffolds
COCCOCCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(C)OCC(O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
COCCC1(CNC(=O)c2cnn(-c3ccncc3)c2C)CCCC1,test_scaffolds
Cn1nc2n(c1=O)CCN(CCNC(=O)OC(C)(C)C)C2,test_scaffolds
Cc1c(C(=O)NC2CCCC(C(N)=O)C2)cnn1-c1ccncc1,test_scaffolds
Cc1ccc(CN(C(=O)CN2CCn3c(nn(C)c3=O)C2)C2CC2)o1,test_scaffolds
Cn1nc2n(c1=O)CCN(CCCC(C)(C)C#N)C2,test_scaffolds
CCOCCCNC(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCCC(C)NC(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(NC(=O)CN1CCn2c(nn(C)c2=O)C1)C(=O)N(C)C,test_scaffolds
CC(C(=O)N1c2ccccc2CC1C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
C=CCNC(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCCNC(=O)CN(C)C(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCCCN(CC)C(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(C)CN(CC(C)C)C(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCC1(CNC(=O)c2cnn(-c3ccncc3)c2C)CCCC1,test_scaffolds
Cc1cc(C)c(C(=O)NCC(C)CN2CCOCC2)c(C)c1,test_scaffolds
COc1cccc(C(=O)NCC(C)CN2CCOCC2)c1F,test_scaffolds
Cc1ccc2ncc(C(=O)NCC(C)CN3CCOCC3)n2c1,test_scaffolds
CC(C)CNC(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
O=C(NC1CC(=O)N(CC(F)(F)F)C1)c1c[nH]c2cccc(F)c12,test_scaffolds
CC(C)N(C)C(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(C(=O)Nc1nccs1)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(C)CN(CC(F)(F)F)C(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cc1ccc2ncc(C(=O)N3CCC4(CCCC4)CC3)n2c1,test_scaffolds
COc1cccc(C(=O)NC(C)c2noc(-c3ccccc3)n2)c1F,test_scaffolds
Cn1nc2n(c1=O)CCN(CCc1nc(-c3ccccc3)no1)C2,test_scaffolds
CCCCOC(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCCOC(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(C)CC(C)N(C)C(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC1CN(CC(O)CN2CCn3c(nn(C)c3=O)C2)CC(C)O1,test_scaffolds
Cn1nc2n(c1=O)CCN(CCNS(C)(=O)=O)C2,test_scaffolds
CC(C)NC(=O)CCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CN(CC1CCCCO1)C(=O)NCC1CN2CCCCC2CO1,test_scaffolds
COc1cccc(C(=O)N(C)c2ccc3c(c2)CCO3)c1F,test_scaffolds
Cn1nc2n(c1=O)CCN(CC(=O)NCC(F)(F)F)C2,test_scaffolds
CCCCCNC(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCCCNC(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(C)CCNC(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCC(C)(C)NC(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCCNC(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCN(CC)C(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCCNC(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(C(=O)N1CCc2ccccc21)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cc1ccc2ncc(C(=O)NC3CCCC4OCCC34)n2c1,test_scaffolds
CC(C(=O)N(C)C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cc1c(C(=O)Nc2cc(Cl)c(=O)n(C)c2)cnn1-c1ccncc1,test_scaffolds
Cn1nc2n(c1=O)CCN(C(C(=O)NC1CC1)c1ccc(F)cc1)C2,test_scaffolds
Cc1ccc2ncc(C(=O)Nc3cc(Cl)c(=O)n(C)c3)n2c1,test_scaffolds
O=C(CCC(=O)N1CCC(Oc2ncccn2)CC1)c1ccccc1,test_scaffolds
O=C(COc1cccnc1)N1CCC(Oc2ncccn2)CC1,test_scaffolds
C=CCCC(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CCCCC(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CC(C)CC(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CC(C)(C)CC(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CCC(CC)C(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CCCC(CCC)C(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
O=C(CCC1CCCCC1)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CCOC(=O)CCC(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
O=C(COc1ccccc1)N1CCC(Oc2ncccn2)CC1,test_scaffolds
O=C(COc1ccc(Cl)cc1)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CC(Oc1ccccc1)C(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
COc1ccccc1OCC(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
COc1cccc(OCC(=O)N2CCC(Oc3ncccn3)CC2)c1,test_scaffolds
COc1ccc(OCC(=O)N2CCC(Oc3ncccn3)CC2)cc1,test_scaffolds
Cc1ccccc1OCC(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
Cc1cccc(OCC(=O)N2CCC(Oc3ncccn3)CC2)c1,test_scaffolds
Cc1ccc(OCC(=O)N2CCC(Oc3ncccn3)CC2)cc1,test_scaffolds
O=C(COc1ccccc1F)N1CCC(Oc2ncccn2)CC1,test_scaffolds
O=C(COc1ccc(F)cc1)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CCOC(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CN(CC(=O)N1CCC(Oc2ncccn2)CC1)S(C)(=O)=O,test_scaffolds
CC(C)(C)NC(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CC(C)NC(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
COCCNC(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
C=CCNC(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CS(=O)(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CCS(=O)(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CN(C)S(=O)(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
CCCCS(=O)(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(Oc3ncccn3)CC2)s1,test_scaffolds
CC(C)S(=O)(=O)N1CCC(Oc2ncccn2)CC1,test_scaffolds
O=C(c1ccno1)N1CCC(Oc2cnccn2)CC1,test_scaffolds
Cc1nc(C(=O)N2CCC(Oc3cnccn3)CC2)cs1,test_scaffolds
O=C(c1cc(-c2ccccc2)n[nH]1)N1CCC(Oc2cnccn2)CC1,test_scaffolds
O=C(CCn1ccc(=O)[nH]c1=O)N1CCC(Oc2cnccn2)CC1,test_scaffolds
O=C(CC1CCCCC1)N1CCC(Oc2cnccn2)CC1,test_scaffolds
O=C(CCC1CCCC1)N1CCC(Oc2cnccn2)CC1,test_scaffolds
COc1ccc(CC(=O)N2CCC(Oc3cnccn3)CC2)cc1,test_scaffolds
CCOc1ccc(CC(=O)N2CCC(Oc3cnccn3)CC2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CCC(Oc2cnccn2)CC1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)N1CCC(Oc2cnccn2)CC1,test_scaffolds
Cc1cccc(CC(=O)N2CCC(Oc3cnccn3)CC2)c1,test_scaffolds
Cc1cc(C(=O)N2CCC(Oc3cnccn3)CC2)no1,test_scaffolds
COc1cccc(CC(=O)N2CCC(Oc3cnccn3)CC2)c1,test_scaffolds
O=C(c1ccsc1)N1CCC(Oc2cnccn2)CC1,test_scaffolds
Cc1noc(C)c1C(=O)N1CCC(Oc2cnccn2)CC1,test_scaffolds
CN(CCN1CCn2c(nn(C)c2=O)C1)c1ccccc1,test_scaffolds
Cn1nc2n(c1=O)CCN(CC(=O)NCCC(C)(C)C)C2,test_scaffolds
Cn1nc2n(c1=O)CCN(CC(=O)NCCCC1CCCCC1)C2,test_scaffolds
CCN(C)C(=O)CCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
COC(=O)CN(C(=O)c1cnc2ccc(C)cn12)C1CCCC1,test_scaffolds
CN(C(=O)CN1CCn2c(nn(C)c2=O)C1)c1nccs1,test_scaffolds
CC(C)CCOCCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2csc(-c3ccccc3)n2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)CNC(=O)c2ccccc2)n1,test_scaffolds
Cn1nc2n(c1=O)CCN(CCCNS(C)(=O)=O)C2,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2cc3ccccc3[nH]2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)CSc2nc3ccccc3o2)n1,test_scaffolds
COc1cccc2cc(C(=O)N3CCCC3c3nc(C)no3)oc12,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)n1,test_scaffolds
CCC(CC)NC(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(=O)Nc1ccc(C(=O)N2CCCC2c2nc(C)no2)cc1,test_scaffolds
COC(=O)c1ccc(C(=O)N2CCCC2c2nc(C)no2)cc1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2cc(-c3ccccc3)nn2C)n1,test_scaffolds
CC(=O)N1CCC(C(=O)N2CCCC2c2nc(C)no2)CC1,test_scaffolds
Cn1nc2n(c1=O)CCN(CC(=O)NC(C)(C)C)C2,test_scaffolds
CC(C(=O)NC(C)(C)C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cc1noc(C2CCCN2C(=O)CCC2CCCCC2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccccc2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccccc2C)n1,test_scaffolds
Cc1cccc(C(=O)N2CCCC2c2nc(C)no2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCCC2c2nc(C)no2)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)N2CCCC2c2nc(C)no2)c1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccc(C)c(C)c2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccc(C(C)(C)C)cc2)n1,test_scaffolds
COc1ccccc1C(=O)N1CCCC1c1nc(C)no1,test_scaffolds
COc1cccc(C(=O)N2CCCC2c2nc(C)no2)c1,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2nc(C)no2)cc1,test_scaffolds
CCOc1ccccc1C(=O)N1CCCC1c1nc(C)no1,test_scaffolds
CCOc1ccc(C(=O)N2CCCC2c2nc(C)no2)cc1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccc(OC(C)C)cc2)n1,test_scaffolds
CCCCOc1ccc(C(=O)N2CCCC2c2nc(C)no2)cc1,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2nc(C)no2)c(OC)c1,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2nc(C)no2)cc1OC,test_scaffolds
COc1cccc(C(=O)N2CCCC2c2nc(C)no2)c1OC,test_scaffolds
COc1cc(OC)cc(C(=O)N2CCCC2c2nc(C)no2)c1,test_scaffolds
CCOc1ccc(C(=O)N2CCCC2c2nc(C)no2)cc1OCC,test_scaffolds
COc1cc(C(=O)N2CCCC2c2nc(C)no2)cc(OC)c1OC,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccccc2F)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2cccc(F)c2)n1,test_scaffolds
CCCCCCNC(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccc(F)cc2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccccc2Cl)n1,test_scaffolds
CCCCNC(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2cccc(Cl)c2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccc(Cl)cc2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccccc2Br)n1,test_scaffolds
Cn1nc2n(c1=O)CCN(CC(=O)OC(C)(C)C)C2,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2cccc(Br)c2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccc(Br)cc2)n1,test_scaffolds
CC(C)N(C(=O)CN1CCn2c(nn(C)c2=O)C1)C(C)C,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2c(F)cccc2F)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccc(F)c(F)c2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccc(Cl)cc2Cl)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2c(F)cccc2Cl)n1,test_scaffolds
COc1ccc(Cl)cc1C(=O)N1CCCC1c1nc(C)no1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccccc2C(F)(F)F)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2cccc(C(F)(F)F)c2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccc(C(F)(F)F)cc2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)COc2ccccc2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)COc2ccc(Cl)cc2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)C(C)Oc2ccccc2)n1,test_scaffolds
COc1ccccc1OCC(=O)N1CCCC1c1nc(C)no1,test_scaffolds
COc1cccc(OCC(=O)N2CCCC2c2nc(C)no2)c1,test_scaffolds
COc1ccc(OCC(=O)N2CCCC2c2nc(C)no2)cc1,test_scaffolds
CCOc1ccc(OCC(=O)N2CCCC2c2nc(C)no2)cc1,test_scaffolds
Cc1noc(C2CCCN2C(=O)COc2ccccc2C)n1,test_scaffolds
Cc1cccc(OCC(=O)N2CCCC2c2nc(C)no2)c1,test_scaffolds
Cc1ccc(OCC(=O)N2CCCC2c2nc(C)no2)cc1,test_scaffolds
Cc1noc(C2CCCN2C(=O)COc2ccc(C(C)C)cc2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)COc2ccccc2F)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)COc2ccc(F)cc2)n1,test_scaffolds
CCCCC(C(=O)OC)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCS(=O)(=O)NCCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCOC(=O)CCCCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2cc3ccccc3o2)n1,test_scaffolds
Cn1ccc(N2CCCC(N3CCn4c(nn(C)c4=O)C3)C2=O)n1,test_scaffolds
COC(=O)c1ccccc1C(=O)N1CCCC1c1nc(C)no1,test_scaffolds
CSc1ccccc1C(=O)N1CCCC1c1nc(C)no1,test_scaffolds
CCSc1ccccc1C(=O)N1CCCC1c1nc(C)no1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccc(F)cc2F)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2sc(C)nc2C)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2c[nH]c3ccccc23)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccc(F)cc2Cl)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)C2CCN(S(C)(=O)=O)CC2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2nc3ccccc3s2)n1,test_scaffolds
Cn1nc2n(c1=O)CCN(C(C(=O)NC1CC1)c1ccccc1)C2,test_scaffolds
Cc1noc(C2CCCN2C(=O)CCSc2ccccc2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccc(N(C)C)cc2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2cccc(N(C)C)c2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccc(C#N)cc2)n1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2cccc(C#N)c2)n1,test_scaffolds
Cc1cc(C)c(C(=O)NCCc2cnn(C)c2C)c(C)c1,test_scaffolds
Cc1c(CCNC(=O)c2c(Cl)ccc(Cl)c2Cl)cnn1C,test_scaffolds
COc1ccc2cc(C(=O)N3CCCC3c3nc(C)no3)[nH]c2c1,test_scaffolds
Cc1noc(C2CCCN2C(=O)c2ccc(OC(F)(F)F)cc2)n1,test_scaffolds
CCc1cc(=O)[nH]c(CN2CCn3c(nn(C)c3=O)C2)n1,test_scaffolds
CCC(c1ccncc1)N(C)C(=O)NCC1CN2CCCCC2CO1,test_scaffolds
Cn1nc2n(c1=O)CCN(Cc1nc(C(F)(F)F)cc(=O)[nH]1)C2,test_scaffolds
CCCN(CCC)C(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCCCCC(C)NC(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCC(C)(C)NC(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cc1noc(C2CCCN2S(=O)(=O)C2CCCCC2)n1,test_scaffolds
CCCCOC(=O)CCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
CCOC(=O)CCN1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cn1nc2n(c1=O)CCN(CC(C#N)CCC#N)C2,test_scaffolds
O=C(c1ccc(-n2cccc2)cc1)N1CCCC1c1nc(C2CC2)no1,test_scaffolds
COCCCNC(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
O=C(c1ccc[nH]c1=O)N1CCCC1c1nc(C2CC2)no1,test_scaffolds
Cn1cccc(C(=O)N2CCCC2c2nc(C3CC3)no2)c1=O,test_scaffolds
C=CCNC(=O)CN1CCn2c(nn(C)c2=O)C1,test_scaffolds
Cn1nc(C(=O)N2CCCC2c2nc(C3CC3)no2)ccc1=O,test_scaffolds
O=C(c1cc(-c2ccccc2)n[nH]1)N1CCCC1c1nc(C2CC2)no1,test_scaffolds
Cc1ccc2ncc(C(=O)N(C)Cc3cn(C)nc3C(C)C)n2c1,test_scaffolds
O=C(c1ccc2[nH]cnc2c1)N1CCCC1c1nc(C2CC2)no1,test_scaffolds
O=C(Cc1noc2ccccc12)N1CCCC1c1nc(C2CC2)no1,test_scaffolds
COCCCNC(=O)C(C)N1CCn2c(nn(C)c2=O)C1,test_scaffolds
CC(=O)N1CCC(C(=O)N2CCCC2c2nc(C3CC3)no2)CC1,test_scaffolds
Cn1nc2n(c1=O)CCN(CCC(=O)OC(C)(C)C)C2,test_scaffolds
Cc1c(C(=O)Nc2cc(C3CCC3)nn2C)cnn1-c1ccncc1,test_scaffolds
C#CCn1cc(CN(C)C(=O)c2cnc3ccc(C)cn23)cn1,test_scaffolds
Cc1c(C(=O)NC2CCC(C(C)C)CC2)cnn1-c1ccncc1,test_scaffolds
O=C(Cc1cccc2ccccc12)N1CCCC1c1nc(C2CC2)no1,test_scaffolds
O=C(c1ccco1)N1CCCC1c1nc(C2CC2)no1,test_scaffolds
O=C(c1cccs1)N1CCCC1c1nc(C2CC2)no1,test_scaffolds
Cc1c(C(=O)NCC(C)CC2(C)OCCO2)cnn1-c1ccncc1,test_scaffolds
COc1nn(C)cc1C(=O)N1CCCC1c1nc(C2CC2)no1,test_scaffolds
O=C(c1cnc2ccccc2n1)N1CCCC1c1nc(C2CC2)no1,test_scaffolds
CCOC(=O)C1CCC(NC(=O)c2cnc3ccc(C)cn23)C1,test_scaffolds
Cc1csc(C(=O)N2CCCC2c2nc(C3CC3)no2)c1,test_scaffolds
Cc1cc(C)c(C(=O)N2CCOC3(CCCC3)C2)c(C)c1,test_scaffolds
COc1cccc(C(=O)N2CCOC3(CCCC3)C2)c1F,test_scaffolds
O=C(C1COc2ccc(F)cc2C1)N1CCOC2(CCCC2)C1,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc(-n2ccnc2)nc1,test_scaffolds
O=C(NCC1CN2CCCCC2CO1)N1CCC2CCCCC21,test_scaffolds
Cc1nnsc1C(=O)Nc1ccc(-n2ccnc2C)nc1,test_scaffolds
CCCc1nnsc1C(=O)Nc1ccc(-n2ccnc2C)nc1,test_scaffolds
COC(=O)C1c2ccsc2CCN1C(=O)c1ccc2[nH]cnc2c1,test_scaffolds
COCc1cc(NC(=O)c2c(C)cc(C)cc2C)ncn1,test_scaffolds
COCc1cc(NC(=O)c2cccc(OC)c2F)ncn1,test_scaffolds
COCc1cc(NC(=O)c2c(Cl)ccc(Cl)c2Cl)ncn1,test_scaffolds
COC(=O)C1c2ccsc2CCN1C(=O)COc1ccccc1,test_scaffolds
COC(=O)C1c2ccsc2CCN1C(=O)C(C)Oc1ccccc1,test_scaffolds
COC(=O)C1c2ccsc2CCN1C(=O)COc1ccccc1C,test_scaffolds
COC(=O)C1c2ccsc2CCN1C(=O)COc1cccc(C)c1,test_scaffolds
COC(=O)C1c2ccsc2CCN1C(=O)COc1ccc(C)cc1,test_scaffolds
COC(=O)C1c2ccsc2CCN1C(=O)COc1ccccc1F,test_scaffolds
COC(=O)C1c2ccsc2CCN1C(=O)COc1ccc(F)cc1,test_scaffolds
COC(=O)C1c2ccsc2CCN1C(=O)c1ccco1,test_scaffolds
COc1cccc(C(=O)Oc2ccc(C#N)cc2F)c1F,test_scaffolds
COC(=O)C1c2ccsc2CCN1C(=O)c1cc(C)on1,test_scaffolds
COC(=O)C1c2ccsc2CCN1C(=O)c1cn(C)nn1,test_scaffolds
COC(=O)C1c2ccsc2CCN1C(=O)Cc1c(C)noc1C,test_scaffolds
CCC(=O)N1CCC2(CCc3ccccc3O2)CC1,test_scaffolds
CC(C)C(=O)N1CCC2(CCc3ccccc3O2)CC1,test_scaffolds
CCOC(=O)CCC(=O)N1CCC2(CCc3ccccc3O2)CC1,test_scaffolds
Cc1cc(C)c(C(=O)Nc2nc(-c3nccn3C)cs2)c(C)c1,test_scaffolds
COc1cccc(C(=O)Nc2nc(-c3nccn3C)cs2)c1F,test_scaffolds
O=C(CCCc1cc(F)ccc1F)N1CCOC2(CCOCC2)C1,test_scaffolds
CCOC(=O)N1CCC2(CCc3ccccc3O2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCC3(CCc4ccccc4O3)CC2)c(C)o1,test_scaffolds
O=C(C1CCC1)N1CCC2(CCc3ccccc3O2)CC1,test_scaffolds
Cc1noc(C)c1C(=O)N1CCC2(CCc3ccccc3O2)CC1,test_scaffolds
O=C(NCC1CCCC(O)C1)c1c[nH]c2cccc(F)c12,test_scaffolds
Cc1ccc2ncc(C(=O)NCC3CCCC(O)C3)n2c1,test_scaffolds
COCCNC(=O)N1CCC2(CCc3ccccc3O2)CC1,test_scaffolds
CS(=O)(=O)N1CCC2(CCc3ccccc3O2)CC1,test_scaffolds
CCS(=O)(=O)N1CCC2(CCc3ccccc3O2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCC2(CCc3ccccc3O2)CC1,test_scaffolds
CN(C)S(=O)(=O)N1CCC2(CCc3ccccc3O2)CC1,test_scaffolds
CC(C)S(=O)(=O)N1CCC2(CCc3ccccc3O2)CC1,test_scaffolds
O=C(Cn1ccc2ccccc21)N1CCC(Oc2cccnc2)CC1,test_scaffolds
COCCC1(CNC(=O)c2cnc3ccc(C)cn23)CC1,test_scaffolds
COCCC1(CNC(=O)C2COc3ccc(F)cc3C2)CC1,test_scaffolds
O=C1CCC(C(=O)N2CCC(Oc3cccnc3)CC2)N1,test_scaffolds
O=C(C1CCCCC1)N1CCC(Oc2cccnc2)CC1,test_scaffolds
O=C(CCC1CCCC1)N1CCC(Oc2cccnc2)CC1,test_scaffolds
O=C(Cc1ccccc1)N1CCC(Oc2cccnc2)CC1,test_scaffolds
COc1ccc(CC(=O)N2CCC(Oc3cccnc3)CC2)cc1,test_scaffolds
CCOc1ccc(CC(=O)N2CCC(Oc3cccnc3)CC2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CCC(Oc2cccnc2)CC1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)N1CCC(Oc2cccnc2)CC1,test_scaffolds
Cc1cccc(CC(=O)N2CCC(Oc3cccnc3)CC2)c1,test_scaffolds
CCC(C(=O)N1CCC(Oc2cccnc2)CC1)c1ccccc1,test_scaffolds
O=C(CCc1ccccc1)N1CCC(Oc2cccnc2)CC1,test_scaffolds
COc1ccc(CCC(=O)N2CCC(Oc3cccnc3)CC2)cc1,test_scaffolds
Cc1cc(C(=O)N2CCC(Oc3cccnc3)CC2)c(C)o1,test_scaffolds
O=C(Cc1ccccc1Cl)N1CCC(Oc2cccnc2)CC1,test_scaffolds
COc1cccc(CC(=O)N2CCC(Oc3cccnc3)CC2)c1,test_scaffolds
O=C(CCSc1ccccc1)N1CCC(Oc2cccnc2)CC1,test_scaffolds
Cc1noc(C)c1C(=O)N1CCC(Oc2cccnc2)CC1,test_scaffolds
O=C(NC1CCCCC1)N1CCC(Oc2cccnc2)CC1,test_scaffolds
O=C(Nc1cccs1)N1CCC(Oc2cccnc2)CC1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)Cn3ccc4ccccc43)CC2)cn1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)C3CCC(=O)N3)CC2)cn1,test_scaffolds
CCC(c1ccccc1)N(CC(=O)OC)C(=O)c1cc(C#N)cn1C,test_scaffolds
Cc1ccc(OC2CCN(C(=O)C3CCCCC3)CC2)cn1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)CCC3CCCC3)CC2)cn1,test_scaffolds
Cc1ccc2ncc(C(=O)N(C)CC3CCC(C)CC3)n2c1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)Cc3ccccc3)CC2)cn1,test_scaffolds
COc1ccc(CC(=O)N2CCC(Oc3ccc(C)nc3)CC2)cc1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)Cc3ccc(F)cc3)CC2)cn1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cn1,test_scaffolds
Cc1cccc(CC(=O)N2CCC(Oc3ccc(C)nc3)CC2)c1,test_scaffolds
CCC(C(=O)N1CCC(Oc2ccc(C)nc2)CC1)c1ccccc1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)CCc3ccccc3)CC2)cn1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)c3cc(C)oc3C)CC2)cn1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)Cc3ccccc3Cl)CC2)cn1,test_scaffolds
COc1cccc(CC(=O)N2CCC(Oc3ccc(C)nc3)CC2)c1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)c3c(C)noc3C)CC2)cn1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)NC3CCCCC3)CC2)cn1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)Nc3cccs3)CC2)cn1,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)c1c[nH]c2cccc(F)c12,test_scaffolds
Cc1nc(C)c(C(=O)N2CCN(C3CC3)CC2c2ccccc2)s1,test_scaffolds
Cc1cc(C(=O)N2CCN(C3CC3)CC2c2ccccc2)c(C)o1,test_scaffolds
O=C(C1CC=CCC1)N1CCN(C2CC2)CC1c1ccccc1,test_scaffolds
COC(=O)C1(N(C)C(=O)c2cnc3ccc(C)cn23)CCCC1,test_scaffolds
Cc1ccc2ncc(C(=O)NC(C)C3CN(C)CCO3)n2c1,test_scaffolds
O=S(=O)(C1CC1)N1CCN(C2CC2)CC1c1ccccc1,test_scaffolds
CN(C(=O)CCCc1cc(F)ccc1F)c1ncccc1F,test_scaffolds
CNC(=O)c1cccc(NC(=O)CCCc2cc(F)ccc2F)n1,test_scaffolds
Cc1cc(C(=O)N2CCN(C3CC3)CC2Cc2ccccc2)no1,test_scaffolds
Cn1nc2n(c1=O)CCN(C(=O)Nc1ccc3ccccc3c1)C2,test_scaffolds
CNC(=O)C1CCCCC1NC(=O)c1cnn(-c2ccncc2)c1C,test_scaffolds
O=C(C1COc2ccc(F)cc2C1)N1CCC(CN2CCOCC2)C1,test_scaffolds
CCc1ncc(NC(=O)CN(CCc2ccccc2)C(C)=O)cn1,test_scaffolds
Cc1cc(C#N)ccc1COC(=O)c1ccc(OCC(F)F)nc1,test_scaffolds
Cc1cc(NC(=O)c2ccc(OCC(F)F)nc2)nn1C,test_scaffolds
CC(=O)N(CCc1ccccc1)CC(=O)N1CCOCC12CCC2,test_scaffolds
CN(C(=O)C1COc2ccc(F)cc2C1)C1CCCc2c1cnn2C,test_scaffolds
COCC(NC(=O)c1cnc2ccc(C)cn12)C1CC1,test_scaffolds
COCC(NC(=O)C1COc2ccc(F)cc2C1)C1CC1,test_scaffolds
Cc1cnc(CNC(=O)c2ccc(OCC(F)F)nc2)s1,test_scaffolds
COc1cccc(C(=O)Nc2nc3ccc(Cl)cn3n2)c1F,test_scaffolds
CCOCCC1(CNC(=O)c2cnc3ccc(C)cn23)CC1,test_scaffolds
CCOCCC1(CNC(=O)C2COc3ccc(F)cc3C2)CC1,test_scaffolds
CC1CCCCN1C(=O)C1CC(=O)N(C2CCOCC2)C1,test_scaffolds
CC1CCCN(C(=O)C2CC(=O)N(C3CCOCC3)C2)C1,test_scaffolds
CC1CCN(C(=O)C2CC(=O)N(C3CCOCC3)C2)CC1,test_scaffolds
CCC1CCCCN1C(=O)C1CC(=O)N(C2CCOCC2)C1,test_scaffolds
O=C(C1CC(=O)N(C2CCOCC2)C1)N1CCC(O)CC1,test_scaffolds
COC(=O)C1CCN(C(=O)C2CC(=O)N(C3CCOCC3)C2)CC1,test_scaffolds
NC(=O)C1CCN(C(=O)C2CC(=O)N(C3CCOCC3)C2)CC1,test_scaffolds
O=C(NCCC1=CCCCC1)C1CC(=O)N(C2CCOCC2)C1,test_scaffolds
CC(=O)N1CCN(C(=O)C2CC(=O)N(C3CCOCC3)C2)CC1,test_scaffolds
O=C(NCCOc1ccccc1)C1CC(=O)N(C2CCOCC2)C1,test_scaffolds
Cc1cc(C)n(-c2nc(CCNC(=O)C3CCCCC3)cs2)n1,test_scaffolds
O=C(CC1CCCC1)N1CCN(Cc2cnc3ccccn23)CC1,test_scaffolds
Cc1nnsc1C(=O)N1CCN(Cc2cnc3ccccn23)CC1,test_scaffolds
O=S(=O)(C1CC1)N1CCN(Cc2cnc3ccccn23)CC1,test_scaffolds
O=C(NCCc1csc(-n2cccn2)n1)c1ccc[nH]c1=O,test_scaffolds
O=C(NCCc1csc(-n2cccn2)n1)C1CCCCC1,test_scaffolds
O=C(CC1CCCCC1)NCCc1csc(-n2cccn2)n1,test_scaffolds
Cc1cc(C(=O)NCCc2csc(-n3cccn3)n2)no1,test_scaffolds
Cc1cnc2n(c1=O)CC(C(=O)Nc1cc(C(C)(C)C)no1)CS2,test_scaffolds
CC(C)(C)c1cc(NC(=O)C2CSc3nccc(=O)n3C2)on1,test_scaffolds
O=C(NCc1ccc2c(c1)OCO2)C1CSc2nccc(=O)n2C1,test_scaffolds
O=C(Nc1ccc2cn[nH]c2c1)C1CSc2nccc(=O)n2C1,test_scaffolds
COc1cc(C(=O)N(CCc2ccccc2)Cc2ccccc2)on1,test_scaffolds
COc1cc(C(=O)N2CCN(Cc3ccccc3)CC2)on1,test_scaffolds
COc1cc(C(=O)NCCC2=CCCCC2)on1,test_scaffolds
COc1cc(C(=O)N2CCCc3ccccc32)on1,test_scaffolds
COc1cc(C(=O)N2c3ccc(F)cc3CCC2C)on1,test_scaffolds
CCOC(=O)Cc1csc(NC(=O)c2cc(OC)no2)n1,test_scaffolds
COc1cc(C(=O)Nc2nc(CC(N)=O)cs2)on1,test_scaffolds
CNC(=O)Cc1csc(NC(=O)c2cc(OC)no2)n1,test_scaffolds
COc1cc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)on1,test_scaffolds
COc1cc(C(=O)NCc2ccc(OCc3ccccc3)cc2)on1,test_scaffolds
COc1cc(C(=O)N2CCCc3cc(C)ccc32)on1,test_scaffolds
COc1cc(C(=O)Nc2cccc(-c3csc(C)n3)c2)on1,test_scaffolds
COc1cc(C(=O)Nc2nc(C)c(C)s2)on1,test_scaffolds
CCN(CC)C(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
CC(C)N(C(=O)c1cc(OCc2ccccc2)no1)C(C)C,test_scaffolds
CCCCN(C)C(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
CN(CCO)C(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
CCN(CCO)C(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
CC(C)N(CCO)C(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
CCCNC(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
CCCCNC(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
CC(C)NC(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
CC(C)CNC(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
CCC(C)NC(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
CC(C)(C)NC(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
C=CCNC(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
CC(C)CCNC(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
COCCNC(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
O=C(NCCO)c1cc(OCc2ccccc2)no1,test_scaffolds
O=C(NCCCO)c1cc(OCc2ccccc2)no1,test_scaffolds
CC(O)CNC(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
CCC(CO)NC(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
COCC(C)NC(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
CC(C)(CO)NC(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
CC(CO)(CO)NC(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
O=C(Nc1ccncc1)c1cc(OCc2ccccc2)no1,test_scaffolds
NC(=O)CNC(=O)c1cc(OCc2ccccc2)no1,test_scaffolds
O=C(NCCc1ccncc1)c1cc(OCc2ccccc2)no1,test_scaffolds
O=C(NCC#CCOc1ccccc1F)c1ccno1,test_scaffolds
Cc1nc(C(=O)NCC#CCOc2ccccc2F)cs1,test_scaffolds
Cn1nc(C(=O)NCC#CCOc2ccccc2F)ccc1=O,test_scaffolds
O=C(NCC#CCOc1ccccc1F)c1ccc2[nH]cnc2c1,test_scaffolds
Cn1cc(C(=O)NCC#CCOc2ccccc2F)nn1,test_scaffolds
O=S(=O)(NCC#CCOc1ccccc1F)c1cccs1,test_scaffolds
Cc1ccc(C(C)NCC(C)c2c(C)noc2C)o1,test_scaffolds
O=C(NCC#CCOc1ccccc1Cl)c1ccno1,test_scaffolds
Cc1nc(C(=O)NCC#CCOc2ccccc2Cl)cs1,test_scaffolds
Cn1nc(C(=O)NCC#CCOc2ccccc2Cl)ccc1=O,test_scaffolds
Cc1ccccc1OCC#CCNC(=O)c1ccno1,test_scaffolds
Cc1nc(C(=O)NCC#CCOc2ccccc2C)cs1,test_scaffolds
Cc1ccccc1OCC#CCNC(=O)c1ccc(=O)n(C)n1,test_scaffolds
Cc1ccccc1OCC#CCNC(=O)c1ccc2[nH]cnc2c1,test_scaffolds
Cc1ccccc1OCC#CCNC(=O)c1cn(C)nn1,test_scaffolds
COc1ccccc1OCC#CCNC(=O)c1ccc2[nH]cnc2c1,test_scaffolds
COc1ccccc1OCC#CCNC(=O)c1cn(C)nn1,test_scaffolds
COc1ccccc1OCC#CCNC(=O)NCCc1ccccc1,test_scaffolds
O=C1CCC(C(=O)NCC#CCOc2ccc3c(c2)OCO3)N1,test_scaffolds
Cc1cc(C(=O)NCC#CCOc2ccc3c(c2)OCO3)c(C)o1,test_scaffolds
Cc1nnsc1C(=O)NCC#CCOc1ccc2c(c1)OCO2,test_scaffolds
O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccccn1,test_scaffolds
O=C(Cn1cccn1)NCC#CCOc1ccc2c(c1)OCO2,test_scaffolds
O=C(NCC#CCOc1ccc2c(c1)OCO2)c1ccoc1,test_scaffolds
O=C(NCC#CCOc1ccc2c(c1)OCO2)Nc1cccs1,test_scaffolds
O=S(=O)(NCC#CCOc1ccc2c(c1)OCO2)c1c[nH]cn1,test_scaffolds
O=C(NCC#CCOc1cccc(Br)c1)c1ccno1,test_scaffolds
Cn1cc(C(=O)NCC#CCOc2cccc(Br)c2)nn1,test_scaffolds
C=CCc1ccccc1OCC#CCNC(=O)c1ccno1,test_scaffolds
C=CCc1ccccc1OCC#CCNC(=O)c1csc(C)n1,test_scaffolds
C=CCc1ccccc1OCC#CCNC(=O)c1ccc(=O)n(C)n1,test_scaffolds
C=CCc1ccccc1OCC#CCNC(=O)c1cn(C)nn1,test_scaffolds
CC(=O)Nc1cccc(OCC#CCNC(=O)c2ccno2)c1,test_scaffolds
CC(=O)Nc1cccc(OCC#CCNC(=O)c2csc(C)n2)c1,test_scaffolds
CC(=O)Nc1cccc(OCC#CCNC(=O)c2cn(C)nn2)c1,test_scaffolds
CC(=O)Nc1cccc(OCC#CCNC(=O)NC2CCCCC2)c1,test_scaffolds
O=C(NCC#CCOc1ccc(F)cc1F)c1ccno1,test_scaffolds
Cc1nc(C(=O)NCC#CCOc2ccc(F)cc2F)cs1,test_scaffolds
Cn1nc(C(=O)NCC#CCOc2ccc(F)cc2F)ccc1=O,test_scaffolds
O=C(NCC#CCOc1ccc(F)cc1F)c1ccc2[nH]cnc2c1,test_scaffolds
Cn1cc(C(=O)NCC#CCOc2ccc(F)cc2F)nn1,test_scaffolds
O=S(=O)(NCC#CCOc1ccc(F)cc1F)c1cccs1,test_scaffolds
O=C(NCC#CCOc1cccc2ccccc12)c1ccccn1,test_scaffolds
CC1(C)Cc2cccc(OCC#CCNC(=O)c3ccco3)c2O1,test_scaffolds
O=C(NCC#CCOc1cccnc1)c1ccc(Cn2ccnc2)cc1,test_scaffolds
O=C(NCC#CCOc1cccnc1)c1cc(-c2ccco2)n[nH]1,test_scaffolds
O=C(NCC#CCOc1cccnc1)c1ccc2[nH]cnc2c1,test_scaffolds
O=C(NCC#CCOc1cccnc1)C1CCCCC1,test_scaffolds
O=C(NCC#CCOc1cccnc1)C1COc2ccccc2O1,test_scaffolds
CC1Oc2ccccc2OC1C(=O)NCC#CCOc1cccnc1,test_scaffolds
Cc1nnsc1C(=O)NCC#CCOc1cccnc1,test_scaffolds
O=C(NCC#CCOc1cccnc1)c1nc2ccccc2s1,test_scaffolds
Cc1cc(C(=O)NCC#CCOc2cccnc2)no1,test_scaffolds
CCCc1nnsc1C(=O)NCC#CCOc1cccnc1,test_scaffolds
O=S(=O)(NCC#CCOc1cccnc1)c1c[nH]cn1,test_scaffolds
Cc1ccc(OCC#CCNC(=O)c2cc(-c3ccco3)n[nH]2)cn1,test_scaffolds
Cc1ccc(OCC#CCNC(=O)c2ccc3[nH]cnc3c2)cn1,test_scaffolds
Cc1ccc(OCC#CCNC(=O)C2CCCCC2)cn1,test_scaffolds
Cc1ccc(OCC#CCNC(=O)C2COc3ccccc3O2)cn1,test_scaffolds
Cc1ccc(OCC#CCNC(=O)c2snnc2C)cn1,test_scaffolds
Cc1ccc(OCC#CCNC(=O)c2nc3ccccc3s2)cn1,test_scaffolds
Cc1ccc(OCC#CCNC(=O)c2cc(C)on2)cn1,test_scaffolds
CCCc1nnsc1C(=O)NCC#CCOc1ccc(C)nc1,test_scaffolds
Cc1ccc(OCC#CCNS(=O)(=O)c2c[nH]cn2)cn1,test_scaffolds
C=CCCC(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
CC(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
CCCC(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
CCC(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
CC(C)C(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
CC(C)CC(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
COCC(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
CCOCC(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
O=C(NCC#CCOc1cccc2cccnc12)c1ccco1,test_scaffolds
CCOC(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
O=C(NCC#CCOc1cccc2cccnc12)C1CCC1,test_scaffolds
CC(C)(C)NC(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
CC(C)NC(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
CCNC(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
COCCNC(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
C=CCNC(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
CS(=O)(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
CCS(=O)(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
CCCS(=O)(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
CN(C)S(=O)(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
CCCCS(=O)(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
CC(C)S(=O)(=O)NCC#CCOc1cccc2cccnc12,test_scaffolds
C=CCCC(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
CC(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
CCCC(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
CCC(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
CC(C)C(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
CC(C)CC(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
COCC(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
CCOCC(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
O=C(Cc1cccs1)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
CCOC(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
O=C(NCC#CCOc1ccc2cccnc2c1)c1ccsc1,test_scaffolds
O=C(NCC#CCOc1ccc2cccnc2c1)c1cc(C2CC2)on1,test_scaffolds
CC(C)(C)NC(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
CC(C)NC(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
CCNC(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
COCCNC(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
C=CCNC(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
CS(=O)(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
CCS(=O)(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
CCCS(=O)(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
CN(C)S(=O)(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
CCCCS(=O)(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
CC(C)S(=O)(=O)NCC#CCOc1ccc2cccnc2c1,test_scaffolds
NC(=O)c1ccccc1OCC#CCNC(=O)c1ccno1,test_scaffolds
Cc1nc(C(=O)NCC#CCOc2ccccc2C(N)=O)cs1,test_scaffolds
Cn1nc(C(=O)NCC#CCOc2ccccc2C(N)=O)ccc1=O,test_scaffolds
NC(=O)c1ccccc1OCC#CCNC(=O)c1ccc2[nH]cnc2c1,test_scaffolds
Cn1cc(C(=O)NCC#CCOc2ccccc2C(N)=O)nn1,test_scaffolds
NC(=O)c1ccccc1OCC#CCNC(=O)NC1CCCCC1,test_scaffolds
O=C(NCC(O)c1ccc2c(c1)CCO2)c1ccno1,test_scaffolds
O=C(CCc1ccccc1)NCC(O)c1ccc2c(c1)CCO2,test_scaffolds
COc1ccc(CCC(=O)NCC(O)c2ccc3c(c2)CCO3)cc1,test_scaffolds
O=C(NCCc1ccccc1)NCC(O)c1ccc2c(c1)CCO2,test_scaffolds
O=C(NCC1(O)CCc2ccccc2C1)Nc1ccccc1,test_scaffolds
O=C(NCC1(O)CCc2ccccc2C1)Nc1ccc(F)cc1,test_scaffolds
O=C(NCC1(O)CCc2ccccc2C1)Nc1ccccc1F,test_scaffolds
COc1cccc(NC(=O)NCC2(O)CCc3ccccc3C2)c1,test_scaffolds
COc1ccc(NC(=O)NCC2(O)CCc3ccccc3C2)cc1,test_scaffolds
O=C(NCC1(O)CCc2ccccc2C1)Nc1c(F)cccc1F,test_scaffolds
O=C(NCC1(O)CCc2ccccc2C1)Nc1ccc2c(c1)OCO2,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccccc1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1cccnc1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccccc1C,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1cccc(C)c1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccc(C)cc1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccccc1F,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccc(F)cc1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1cccc(F)c1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)Cc1cccs1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccc(C#N)cc1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1cc(C)cc(C)c1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccc(C)cc1C,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccc(C)c(C)c1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccc(OC)cc1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccc(Cl)cc1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccc(F)cc1F,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1c(C)cc(C)cc1C,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccc(N(C)C)cc1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccccc1SC,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccc(F)cc1Cl,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccc(C(C)(C)C)cc1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1cc(-c2ccco2)on1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1cc(Cl)ccc1OC,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccc(C(F)(F)F)cc1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1cc(Cl)cc(Cl)c1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1cc(Cl)ccc1Cl,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccc(Cl)cc1Cl,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccc(Cl)c(Cl)c1,test_scaffolds
COCCN(Cc1ccoc1)C(=O)c1ccc(Br)cc1,test_scaffolds
COCCN(Cc1ccoc1)S(=O)(=O)C1CC1,test_scaffolds
O=C(CC1CCCC1)N(Cc1ccoc1)Cc1cccs1,test_scaffolds
O=C(COc1ccccc1)N(Cc1ccoc1)Cc1cccs1,test_scaffolds
Cc1ccccc1OCC(=O)N(Cc1ccoc1)Cc1cccs1,test_scaffolds
Cc1cccc(OCC(=O)N(Cc2ccoc2)Cc2cccs2)c1,test_scaffolds
Cc1ccc(OCC(=O)N(Cc2ccoc2)Cc2cccs2)cc1,test_scaffolds
O=C(COc1ccc(F)cc1)N(Cc1ccoc1)Cc1cccs1,test_scaffolds
O=S(=O)(C1CCCCC1)N(Cc1ccoc1)Cc1cccs1,test_scaffolds
O=C(c1ccccn1)N(CCc1cccs1)Cc1ccoc1,test_scaffolds
O=S(=O)(c1cccnc1)N(CCc1cccs1)Cc1ccoc1,test_scaffolds
CC(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
CCC(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
COC(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
CCCC(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
CC(C)C(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
C=CCCC(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
CC(C)CC(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
CCOCC(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
O=C(NCc1ccc(C(O)c2cccs2)s1)c1cccnc1,test_scaffolds
CS(=O)(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
CCS(=O)(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
CCCS(=O)(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
CC(C)S(=O)(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
CC(C)CS(=O)(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
CCNC(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
C=CCNC(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
CCCNC(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
CC(C)NC(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
CC(C)(C)NC(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
COCCNC(=O)NCc1ccc(C(O)c2cccs2)s1,test_scaffolds
Cc1[nH]ncc1CCCNc1ccc(C(=O)N(C)C)cn1,test_scaffolds
CC(NC(C)c1cnccn1)c1cnn(Cc2ccccc2)c1,test_scaffolds
Cc1c(CNC(C)c2cnc3ccsc3c2)cnn1C,test_scaffolds
CC(NCC(C)(O)c1ccc(F)cc1)c1ccc(-n2cnnn2)cc1,test_scaffolds
Cn1c(SCCC(=O)c2ccc(F)cc2)nnc1C1CC1,test_scaffolds
Cn1nccc1CNC(=O)Nc1cccc(-c2ccc3c(c2)CCO3)c1,test_scaffolds
Cc1cc(S(=O)(=O)NCCNC(=O)c2cccs2)sc1C,test_scaffolds
Cc1occc1C(=O)NC1CCOC1c1ccc(Cl)c(F)c1,test_scaffolds
c1ccc(-n2ccc(CNc3cccc(Cn4cnnc4)c3)n2)cc1,test_scaffolds
CCc1noc(C)c1NC(=O)CC(O)(c1ccc(C)o1)C(F)(F)F,test_scaffolds
Brc1ccccc1OCCN1CCc2[nH]ncc2C1,test_scaffolds
COc1cccc(-c2noc(CN3CC(C)OCC3(C)C)n2)c1,test_scaffolds
Cc1ccc(C)c(NC(=O)CN2CC(C)OCC2(C)C)c1,test_scaffolds
CCC=CCOC(=O)c1cnc2c(C)cccn2c1=O,test_scaffolds
O=C(Nc1ccc(F)cc1OCC(F)F)c1cccc2cn[nH]c12,test_scaffolds
Cn1ccnc1COC(=O)c1cncc(-c2ccccc2)c1,test_scaffolds
Cc1cc(C)n(CC(=O)N2CC(C)OCC2(C)C)n1,test_scaffolds
CC(=O)c1csc(C(=O)N2CC(C)OCC2(C)C)c1,test_scaffolds
CCCC(NC(=O)c1[nH]nc2c1CCCC2)C(=O)OC,test_scaffolds
CCc1nn(C)cc1NC(=O)Nc1cccc(C(=O)N(CC)CC)c1,test_scaffolds
Cc1nc(C)c(C(=O)Nc2ccc(COc3ccccc3)cc2)o1,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3ccccc3O)cnc2s1,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3nnc(C(C)C)s3)cnc2s1,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3nnc(C(C)(C)C)s3)cnc2s1,test_scaffolds
Cc1nc(CNC(=O)CC(O)c2cc(Cl)cc(Cl)c2)oc1C,test_scaffolds
CC(CO)NC(=O)Nc1ccc2oc(C(F)(F)F)nc2c1,test_scaffolds
O=C(Nc1cccnn1)N1CCCC(c2nnc3n2CCCCC3)C1,test_scaffolds
CC(C)(C)c1cc(NC(=O)CCn2ccccc2=O)c(C#N)s1,test_scaffolds
COC(=O)C(C)N(Cc1ccccc1)C(=O)c1cc(C#N)cn1C,test_scaffolds
Cc1cc(C)n(C(C)C(=O)NCc2ccccc2-n2ccnc2)n1,test_scaffolds
CCn1cc(C(=O)NCc2ccccc2-n2ccnc2)c(C(C)C)n1,test_scaffolds
COCCCOC1CN(C(=O)NC2CC=CC2)C1,test_scaffolds
COC(=O)c1cncc(C(=O)N2CC3CC=CCC3C2)c1,test_scaffolds
COC(=O)c1cncc(C(=O)N(C)C(C)Cc2cccs2)c1,test_scaffolds
CCC(C(=O)NCc1cnc(SC)n1C)n1cccn1,test_scaffolds
CCN(CC1CCOCC1)C(=O)c1cc(-c2cccc(OC)c2)n[nH]1,test_scaffolds
c1ccc(Cc2nnc3n2CCN(c2ccncn2)CC3)cc1,test_scaffolds
COc1ccc2c(c1)OCC(C(=O)N(C)Cc1ccon1)C2,test_scaffolds
CCC(=O)N1CCC2(CC1)CC(=O)N(Cc1cc(F)cc(F)c1)C2,test_scaffolds
CC(C)c1cc(C(=O)NCc2nnc3n2CCC3)nc2ncnn12,test_scaffolds
Cc1cn(CCNC(=O)c2cc(-c3ccc(C)s3)n[nH]2)nn1,test_scaffolds
COC(C)C(=O)N1CCC2(CCC(=O)N(Cc3ccccn3)C2)CC1,test_scaffolds
O=C(Cc1cccnc1)N1CC2CCC(C1)N(CC1CCC1)C2=O,test_scaffolds
Cc1cc(C)nc(CCNC(=O)c2cccc(Cn3cccn3)c2)n1,test_scaffolds
CNC(=O)c1ccc(Cn2cc(-c3nccn3C)nn2)o1,test_scaffolds
Cn1cccc1-c1cc(C(=O)NCCN2CCOC2=O)[nH]n1,test_scaffolds
CCC1(CO)CCCN(C(=O)c2ccc3c(c2)CCCO3)C1,test_scaffolds
COc1cccc(-c2[nH]ncc2C(=O)NCCSc2c[nH]nn2)c1,test_scaffolds
CC(C)c1noc(C2CCCN2C(=O)c2ccc3sccc3c2)n1,test_scaffolds
COc1ccc(CCCNc2cc(N)nc(C)n2)cc1,test_scaffolds
Cc1ccccc1-n1ncc2c1CC(C)(C)CC2NS(C)(=O)=O,test_scaffolds
CCN(C(=O)Cn1nc(C)c2ccccc2c1=O)C1COCC1O,test_scaffolds
CCn1ncc(CNC(=O)c2ccc(-c3ccccc3Cl)o2)c1C,test_scaffolds
O=C(NCCNC(=O)c1ccccc1Cl)c1cn2ccsc2n1,test_scaffolds
CCCC1CN(S(=O)(=O)c2ccc(F)cc2F)CC1NC(C)=O,test_scaffolds
Cc1nnc(CN(C)C(=O)c2cc(Cl)c(C)c(Cl)c2)o1,test_scaffolds
CC1CCc2sc(C(=O)NCc3cn4c(n3)SCC4)cc2C1,test_scaffolds
CCN1CC(C(=O)N2CCN(c3ncnc(C)c3C)CC2)CCC1=O,test_scaffolds
CCc1ccccc1OC1CN(c2nc(C)nc3oc(C)nc23)C1,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)N1CCCOC(Cn2cccn2)C1,test_scaffolds
CSc1ncc(CNC(=O)c2oc3cc(C)ccc3c2C)n1C,test_scaffolds
Cn1nc(-c2ncnn2C2CCCCC2)ccc1=O,test_scaffolds
COCc1nc(CNCc2cc(=O)c3c(C)ccc(C)c3[nH]2)no1,test_scaffolds
C=CCC1(CO)CCCN(C(=O)c2cc(CCC)nn2C)C1,test_scaffolds
Cn1nnnc1SCCNC(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
O=C(NCCc1ccccn1)C1CCC(=O)N(C2CCCCCC2)C1,test_scaffolds
CCC(O)Cn1ncnc1-c1cc(N2CCCCC2)ccc1Cl,test_scaffolds
CC(=O)N1CC2CCC(C1)N(Cc1nc3c(cnn3C)c(=O)[nH]1)C2,test_scaffolds
Cc1nc(CCCNC(=O)C2CC(=O)N(C3CCCC3)C2)sc1C,test_scaffolds
Cc1cccc(-n2ncc3c2CCCC3NS(=O)(=O)N(C)C)c1C,test_scaffolds
CCNc1ncc(C(=O)NCc2cc(C3CC3)on2)cn1,test_scaffolds
COCCc1noc(CN2CC(NC(C)=O)C(c3ccc(C)o3)C2)n1,test_scaffolds
CC1CN(C(=O)C2(c3ccccc3)CC2)CC1(O)C1CCC1,test_scaffolds
COCCC1(CO)CCCN(C(=O)CCN2CCCCCC2=O)C1,test_scaffolds
CN(C)C(C(=O)N(CCO)Cc1ccc(F)cc1)c1cccc(F)c1,test_scaffolds
COC(=O)c1cc(C(=O)OC)c2ccc(Br)cc2n1,test_scaffolds
CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1,test_scaffolds
Nc1cc(Cl)c2ncc(Br)cc2c1,test_scaffolds
COC(=O)Cc1c(F)cc2ncc(Br)cc2c1F,test_scaffolds
COc1cc2c(Br)ccnc2cc1C,test_scaffolds
CC(C)(C)OC(=O)N1CCC2(CC1)CC(O)c1ccccc1O2,test_scaffolds
O=C1CC2CC(CN2C(=O)OCc2ccccc2)N1,test_scaffolds
COc1cccc(C(=O)Nc2c(C(N)=O)oc3ncccc23)c1,test_scaffolds
Cc1cn(Cc2ncc(C(F)(F)F)cc2Cl)c(=O)[nH]c1=O,test_scaffolds
COC(=O)c1ccc2c(c1)C1(CCCN(C(=O)OC(C)(C)C)C1)CN2,test_scaffolds
CC(C)(C)OC(=O)N1CCC2C1CCN2C(=O)OCc1ccccc1,test_scaffolds
CC(C)(C)OC(=O)N1Cc2cn(CC3CCCC3)nc2C(CO)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC2(CC1)CNC(=O)c1ccccc1C2,test_scaffolds
CC(C)(C)OC(=O)N1CCC2(C1)Nc1cccnc1-n1cccc12,test_scaffolds
COC(=O)C1C2CC(=O)CC2CN1C(=O)OCc1ccccc1,test_scaffolds
CC(C)(C)OC(=O)N1CCC2(C1)C(=O)NCC2c1ccccc1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(C2C(=O)Nc3ccccc32)C1,test_scaffolds
CCOC(=O)c1cnc2n1CCN(C(=O)OC(C)(C)C)C2C,test_scaffolds
CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)c1ccccc12,test_scaffolds
CCOC(=O)C1CC2CN(C(=O)OC(C)(C)C)CC2N1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC2(CCC(=O)NC2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC2(CCC(=O)NC2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CC2CC1C(C(F)(F)F)O2,test_scaffolds
CC(C)(C)OC(=O)N1CCC2OC(CO)CCC21,test_scaffolds
CC(C)(C)OC(=O)N1CCC2OCCC2(CO)C1,test_scaffolds
CC(C)CN1CC2(CCN(C(=O)c3cc(O)n[nH]3)CC2)CC1=O,test_scaffolds
CC(C)=CCCC1(C)CCC(=O)N(CCNc2nc(C)cc(=O)[nH]2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCN2CCNC(=O)C2C1,test_scaffolds
CC(C)(C)N1CC(C(=O)N2CCC(O)(c3cccnc3)CC2)CC1=O,test_scaffolds
CCN1CC(C(=O)NCc2noc(CCOC)n2)CC1=O,test_scaffolds
CCC(NC(=O)c1cn2cc(C)ccc2n1)c1cc(C)ccn1,test_scaffolds
Cc1cc(C(F)(F)F)nn1CCNC(=O)c1cc(C(C)C)nn1C,test_scaffolds
CC1CN(C(=O)c2ccccc2N2CCCC2)CCC1(C)O,test_scaffolds
CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)c1cn2ccsc2n1,test_scaffolds
CCC(NC(=O)c1cc2cc(OC)ccc2n1C)c1nc(C)no1,test_scaffolds
CC(C)c1cc(C(=O)N(C)C(C)c2ccon2)nc2ncnn12,test_scaffolds
O=C(NCCN1CCc2ccccc21)c1cccc(-n2cnnc2)c1,test_scaffolds
CCc1cc(C(=O)N2CC3CCC(C2)N(CC=C(C)C)C3=O)ccn1,test_scaffolds
COc1ccccc1Cc1nc(-c2ccncc2)n(CCO)n1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(=O)Nc2ccccc21,test_scaffolds
CN1C(=O)CCN(C(=O)OC(C)(C)C)c2ccccc21,test_scaffolds
Cc1n[nH]c(C)c1CCCN1CC2(CCOC2)CCC1=O,test_scaffolds
CCn1nc(CC(C)C)cc1C(=O)N1CCOCC1,test_scaffolds
CCCN1CCCC2(CCN(c3ccnc(OC)c3C#N)C2)C1=O,test_scaffolds
O=C(CCO)NC1CCCc2c1cnn2-c1ccc(F)cc1F,test_scaffolds
CCNc1ncc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cn1,test_scaffolds
CCN1CC(C(=O)NCc2nnc3n2CCCC3)CCC1=O,test_scaffolds
COc1ccc(-c2nc(CN3CCOCS3(=O)=O)c(C)o2)cc1,test_scaffolds
Cc1cccn2c(CC(=O)N3CCCC(CO)(CC4CC4)C3)cnc12,test_scaffolds
CCNC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(C)cc1,test_scaffolds
C=CCC1(CO)CCCN(C(=O)COc2ccccc2C)C1,test_scaffolds
CCc1ccc2occ(CC(=O)N(C)Cc3nncn3C(C)C)c2c1,test_scaffolds
Cc1cc(CC(C)n2cc(-c3ccc4ccccc4n3)nn2)[nH]n1,test_scaffolds
CCOC(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1,test_scaffolds
CCn1nc(CC(C)C)cc1C(=O)N1CCCCCC1CO,test_scaffolds
Cc1ncsc1CCN(C)C(=O)c1cccc(Cn2cccn2)c1,test_scaffolds
CC1CN(C(=O)c2cnc3sccn3c2=O)CC1(O)C1CCC1,test_scaffolds
Cc1ccc(CCC(=O)N2CCC(O)(C3CCOCC3)C(C)C2)cc1,test_scaffolds
COc1cccc(C(=O)NCCc2nc(-c3cccnn3)no2)c1,test_scaffolds
CCCn1cc(C(=O)NCCc2nc(-c3cccnc3)no2)c(C)n1,test_scaffolds
Cc1ccc2nc(C(=O)N(C)CCCC3CCCO3)cn2c1,test_scaffolds
CC1(C)CC2CC(C)(CN2C(=O)c2ccc3nccn3c2)C1,test_scaffolds
Cc1nc(C)c(CN2CCOCS2(=O)=O)s1,test_scaffolds
O=C(c1cnc(-c2ccccc2)[nH]c1=O)N1CCCC(CO)C1,test_scaffolds
CCc1ccc(-c2cn(Cc3c[nH]nc3-c3ccccc3)nn2)nc1,test_scaffolds
CCCc1cc(C(=O)N(C)Cc2cc(C(C)(C)C)n[nH]2)[nH]n1,test_scaffolds
COc1nc2c(cc1C(=O)N(C)Cc1n[nH]c3c1CCCC3)CCC2,test_scaffolds
COc1ccc(C(=O)N2CCC(C)(O)C(C)C2)o1,test_scaffolds
CC(C)C1CN(S(C)(=O)=O)CC1NC(=O)c1cnccn1,test_scaffolds
CCCc1cc(C(=O)NC(CC)c2ccnn2C)[nH]n1,test_scaffolds
COc1ccccc1OC1CN(C(=O)CCCn2cncn2)C1,test_scaffolds
CC(=O)NCC1CCN(C(=O)c2ccc3nonc3c2)CC1,test_scaffolds
Cc1ccn(CCC(=O)N2CCC(O)(C3CCOCC3)C(C)C2)n1,test_scaffolds
Cc1ncc(C(=O)N2CCC3(CC2)CC(=O)N(CC(C)C)C3)cn1,test_scaffolds
CNc1ncccc1C(=O)N1CC(C)C(O)(C2CC2)C1,test_scaffolds
COCCN1CCCC2(CCN(C(=O)c3ncoc3C3CC3)C2)C1=O,test_scaffolds
CN(Cc1ccoc1)C(=O)c1cnc(Nc2ccccc2)nc1,test_scaffolds
CN1CCCC2(CCN(c3cccc(C(F)(F)F)n3)C2)C1=O,test_scaffolds
CCCC1CN(S(=O)(=O)c2ccc(Cl)cc2)CC1NC(C)=O,test_scaffolds
CN(Cc1cc(-c2cccnc2)no1)C(=O)CN1CCOC1=O,test_scaffolds
O=C(CC1CCc2ccccc21)N1CC(Oc2ccccc2F)C1,test_scaffolds
Cc1cccc(N2CC(C)N(C(=O)Cn3cnnn3)CC2=O)c1,test_scaffolds
CCCC1(CO)CCCN(C(=O)Cc2sc(C)nc2C)C1,test_scaffolds
CSc1ncc(CNC(=O)c2cc(-c3cccn3C)n[nH]2)n1C,test_scaffolds
O=C(NCCC1COc2ccccc2O1)C1(c2ccc(F)cc2)CC1,test_scaffolds
Cc1nnsc1CN(C)C(=O)c1cc(S(N)(=O)=O)ccc1F,test_scaffolds
Nc1ccc2c(n1)NC(=O)CC2c1ccc2c(c1)OCCO2,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(Oc2cncc(N)n2)C1,test_scaffolds
CCC(=O)N1CCN(C(CO)c2ccccc2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(n2cnc3cccnc32)C1,test_scaffolds
CCOC(=O)C1CCc2c(Br)ccc(OC)c2C1=O,test_scaffolds
CC(C)(C)OC(=O)N1CCc2nc(C(F)(F)F)ccc2C1,test_scaffolds
CC1CN(C(=O)OC(C)(C)C)Cc2cc(N)cnc21,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ccncc2)C(=O)C1,test_scaffolds
CC(C)(C)OC(=O)Nc1cc(Cl)cc2ncoc12,test_scaffolds
CCC1CC(=O)CCN1C(=O)OCc1ccccc1,test_scaffolds
CCCC1CC(=O)CCN1C(=O)OCc1ccccc1,test_scaffolds
Oc1ccc(C(O)CNc2cc(C3CC3)ncn2)cc1,test_scaffolds
COc1cccc(OCCc2cc(N(C)C)ncn2)c1,test_scaffolds
COc1c(F)cc(C(=O)N2CC(C)C(O)(C3CCC3)C2)cc1F,test_scaffolds
CC1(C)Cc2c(cnn2-c2ccccc2)C(NS(C)(=O)=O)C1,test_scaffolds
O=C1CCC2(CCN(c3ncc(F)cn3)CC2)CN1CC1CCCO1,test_scaffolds
CC1(C)CN(C(=O)CCc2n[nH]c3c2CCCC3)CCC1(C)O,test_scaffolds
COCCN1C(=O)C2CCC1CN(C(=O)c1nc(C)c[nH]1)C2,test_scaffolds
CCS(=O)(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(C)cc1,test_scaffolds
CN(CCc1cn[nH]c1)C(=O)C1CCN(C(=O)C2CCC2)CC1,test_scaffolds
CCc1nnsc1C(=O)N1CC(NC(=O)N(C)C)C(C(C)C)C1,test_scaffolds
CC(Oc1ccc2ccccc2c1)C(=O)NCc1cn2cccnc2n1,test_scaffolds
CCc1nnc(NC(C)c2nncn2CCOC)o1,test_scaffolds
CCN1CCCC2(CCN(C(=O)CCc3ccc(OC)cc3)C2)C1=O,test_scaffolds
Cc1ccc(S(=O)(=O)Cc2cncc(Br)c2)cc1,test_scaffolds
COc1cccc(-c2ccc(C(F)(F)F)nc2)n1,test_scaffolds
COc1ccc2c(c1OC)CCC1=C2CCC(=O)N1,test_scaffolds
O=C1NC2(CCO1)CCN(C(=O)OCc1ccccc1)CC2,test_scaffolds
CC1CC(=O)CC(C)N1C(=O)OCc1ccccc1,test_scaffolds
CC(C)(C)C1CC(=O)CCN1C(=O)OCc1ccccc1,test_scaffolds
CCOC(=O)COc1cc(N)c2nc(C)ccc2c1,test_scaffolds
O=C(NC1CCCN(c2cnccn2)C1)c1ccc2nccn2c1,test_scaffolds
CSc1ncc(C(=O)N2CCCCC2CN2CCOCC2)cn1,test_scaffolds
CCc1nnc(CNC(=O)Cn2cnc3ccccc3c2=O)s1,test_scaffolds
Cc1nc(-c2ccc(Cn3cc(-c4nccn4C)nn3)cc2)no1,test_scaffolds
CN(CCc1cnn(C)c1)C(=O)c1ccc(-c2ccccc2Cl)o1,test_scaffolds
CCCc1cc(C(=O)NC(CC)c2nc(C)c(C)s2)[nH]n1,test_scaffolds
COCC1(O)CCN(C(=O)c2cc(CC(C)C)nc(C)n2)CC1(C)C,test_scaffolds
Cc1nonc1C1CCCN1C(=O)c1c[nH]nc1C1CCCCC1,test_scaffolds
CC1CN(S(=O)(=O)c2ccc(F)cc2Cl)CC1(C)O,test_scaffolds
CC1CN(c2cccc(Cl)c2)C(=O)CN1Cc1nnc(C2CC2)o1,test_scaffolds
CCc1cc(C(=O)N(C)Cc2cc(-c3ccncc3)no2)cs1,test_scaffolds
O=C(c1ccc2cccc(F)c2n1)N1Cc2ccccc2C1,test_scaffolds
COCCN1CCCC2(CCN(C(=O)c3cc(=O)cc(C)o3)C2)C1=O,test_scaffolds
CC(=O)N1CC(NC(=O)c2csc(C(C)C)c2)C(C(C)C)C1,test_scaffolds
COc1ccc2c(c1)OCC(C(=O)N1CCOC3(CCCC3)C1)C2,test_scaffolds
Cc1ccn(CC(=O)N2CCC3(CCCN(CC4CCC4)C3=O)C2)n1,test_scaffolds
Cc1cc(NCCn2nc(C)nc2C)nc(-c2ccccc2O)n1,test_scaffolds
C=CCc1cc(-c2cn(C(C)c3ccncn3)nn2)ccc1OC,test_scaffolds
O=C1CN(Cc2ncnn2-c2ccc(F)c(Cl)c2)CCN1,test_scaffolds
CCOc1ccccc1CC(=O)N1CC(C)C(O)(C2CC2)C1,test_scaffolds
CC1(c2ccccc2)CCC(=O)N(CCCN2CCCC2=O)C1,test_scaffolds
Nc1ccc(C(=O)N2CCC3(CCC(=O)N(CCO)C3)CC2)cn1,test_scaffolds
Cc1ccc(-n2ncc3c2CC(C)(C)CC3NS(C)(=O)=O)cc1,test_scaffolds
NC(=O)N1CCCC(C(=O)NCCSc2ccccn2)C1,test_scaffolds
Cc1cccc(C)c1OCCCN(C)C(=O)C1CC(=O)N(C2CC2)C1,test_scaffolds
NC(=O)N1CCCC(C(=O)NCc2ccc(F)cc2Cl)C1,test_scaffolds
Cc1ccccc1S(=O)(=O)N1CCC2(CC1)CNC(=O)C2,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC3(CC2)CNC(=O)C3)cc1,test_scaffolds
Cc1n[nH]c(C)c1CCN(C)C(=O)c1cc(=O)n(C)c(=O)n1C,test_scaffolds
CC(c1cc2ccccc2[nH]1)N(C)C(=O)c1cc(=O)[nH]c2ccccc12,test_scaffolds
CCN1CCCC2(CCN(C(=O)NCc3ccccc3F)C2)C1=O,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N1CC(c2cccnc2)C1,test_scaffolds
CC(C)C(C)NC(=O)N1CCC2(CCC(=O)N(C)C2)CC1,test_scaffolds
O=C(c1ccoc1)N1CCCN(c2cc(C3CC3)ncn2)CC1,test_scaffolds
CCOCCN1CCN(C(=O)c2ccc3oc(C)cc3c2)CC1,test_scaffolds
Cn1nnnc1SCCNC(=O)c1cc(-c2ccccc2F)n[nH]1,test_scaffolds
CCn1c(C)cc(C(=O)N2CCCN(c3ccccc3C)CC2)c1C,test_scaffolds
Cc1ccc(C#N)c(N2CCC3(CCCN(CCO)C3=O)C2)n1,test_scaffolds
CC(C)NC(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F,test_scaffolds
CCCC1(CO)CCCN(C(=O)c2ccccc2N2CCCC2)C1,test_scaffolds
Cc1ccc(C(C(=O)N(C)Cc2cnn(C)c2C)N(C)C)cc1,test_scaffolds
CC1CN(C(=O)c2cnoc2-c2ccccc2)CCC1(C)O,test_scaffolds
CN1CCCC2(CCN(C(=O)CCc3ccc(Cl)cc3)C2)C1=O,test_scaffolds
Cc1cc(C(=O)N2CCC(C)(O)C(C)C2)nc(C)n1,test_scaffolds
COc1ccnc(CCOc2cccc(C)c2C)n1,test_scaffolds
Cc1cnc(CNC(=O)c2cc(-c3ccc(C)o3)n[nH]2)cn1,test_scaffolds
CCn1cc(CN(C)C(=O)C(c2ccc(C)cc2)N(C)C)cn1,test_scaffolds
O=C(CC1CCc2ccccc21)NCCCOc1cccnc1,test_scaffolds
COc1nc2c(cc1-c1ncnn1CCO)C(=O)N(C1CCCC1)C2,test_scaffolds
CC(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1,test_scaffolds
Cn1cccc1C(=O)N1CCCC(OCc2cccnc2)C1,test_scaffolds
CCCn1ncc(C(=O)NCc2ccsc2)c1C,test_scaffolds
CCc1c(C)nn(CCNC(=O)c2c[nH]nc2C2CCCCC2)c1C,test_scaffolds
COc1ccc(C2CN(C(=O)c3cc(C)n[nH]3)CC2NC(C)=O)cc1,test_scaffolds
COCC(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1,test_scaffolds
Cc1ccc2nc(C(=O)N3CCN(Cc4noc(C)n4)CC3)cn2c1,test_scaffolds
CCCC1CN(S(C)(=O)=O)CC1NC(=O)Cc1cccnc1,test_scaffolds
Cc1cc(C)c(C(=O)NCc2ncc3c(n2)CCC3)c(=O)[nH]1,test_scaffolds
CCn1cnnc1CCn1cc(C2CCOC(C)(C)C2)nn1,test_scaffolds
CCc1cc(N2CCN(C(=O)C3CCC(=O)N(CC)C3)CC2)ncn1,test_scaffolds
O=C1C2CCC(CN(c3ncccc3F)C2)N1Cc1ccccc1,test_scaffolds
Cc1nc(C)c(C(=O)N2CC3CCC2CN(S(C)(=O)=O)C3)o1,test_scaffolds
COCCC1(CO)CCCN(C(=O)COc2ccccc2C)C1,test_scaffolds
Cc1cc(C)c(C(=O)NCc2ccccc2-n2cncn2)c(=O)[nH]1,test_scaffolds
CC(C)(C)NC(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,test_scaffolds
Cc1nc(N2CCC3(CCCN(C(C)C)C3=O)C2)c2sccc2n1,test_scaffolds
Cc1ccc(F)cc1S(=O)(=O)N1CC(C)C(C)(O)C1,test_scaffolds
CCN1CC2(CCC1=O)CCN(C(=O)c1ccc(N)nc1)CC2,test_scaffolds
CC(Nc1cc(N2CCCC(CO)C2)ncn1)C1CCCO1,test_scaffolds
Cn1nccc1CNc1ccc2ccc(F)cc2n1,test_scaffolds
Cn1nccc1CNc1nnc(C(C)(C)C)s1,test_scaffolds
N#Cc1cnc2ccccc2c1NCc1cccc(S(N)(=O)=O)c1,test_scaffolds
O=c1[nH]ncc(NCCc2cc(F)cc3c2OCOC3)c1Cl,test_scaffolds
Fc1cccnc1NCc1ccc(-n2cncn2)cc1,test_scaffolds
FC(F)Oc1ccc(NCc2ccc(-n3cncn3)cc2)nc1,test_scaffolds
FC(F)(F)c1ccnc(NCc2ccc(-n3cncn3)cc2)c1,test_scaffolds
Cc1cc(C)c(C#N)c(N2CCC3(CCCN(C(C)C)C3=O)C2)n1,test_scaffolds
O=C(c1ccc2cc[nH]c2c1)N1CC(CO)C(CN2CCOCC2)C1,test_scaffolds
Cc1cc(-c2ncnn2-c2ccc3c(c2)OCCO3)nc(C)n1,test_scaffolds
CCn1nc(C(=O)N2CC(CO)C(CN3CCOCC3)C2)cc1C,test_scaffolds
COCCCC1CCCN(C(=O)c2cc(C(F)(F)F)nn2C)C1,test_scaffolds
Cc1cccc(OCC(=O)N2CC(CO)C(CN3CCOCC3)C2)c1,test_scaffolds
Cc1ccc(-c2ncc(C(=O)N3CCC(O)CC3)c(=O)[nH]2)cc1,test_scaffolds
CC1CN(C(=O)CCc2cnn(C)c2)CC1(C)O,test_scaffolds
COCCN1C(=O)C2CCC1CN(C(=O)c1cc(C)on1)C2,test_scaffolds
O=C1CCC(c2nc(-c3cn4ccccc4n3)no2)CN1C1CC1,test_scaffolds
CC1CN(C(=O)c2ccc(N)nc2)CC1(O)C1CC1,test_scaffolds
Cc1ccc(OCCCN(C)C(=O)C2CC(=O)N(C3CC3)C2)c(C)c1,test_scaffolds
Cc1cc(C)c2[nH]c(CNCCNc3cccnc3)cc(=O)c2c1,test_scaffolds
COCc1nc(CNC(=O)c2cc(-c3cccn3C)n[nH]2)no1,test_scaffolds
Cc1nc2ccc(CCOCc3ccccc3)cn2n1,test_scaffolds
Cc1nc(CNC(=O)C2COc3ccccc3C2)n[nH]1,test_scaffolds
Cc1cc(C(=O)N2CC(CO)CC(CN3CCOCC3)C2)nc(C)n1,test_scaffolds
OCCOc1ccccc1-c1cn(Cc2ccccn2)nn1,test_scaffolds
CCCc1cc(C(=O)N(C)Cc2ccc(OC)c3ncccc23)[nH]n1,test_scaffolds
Cc1nc2c(N3CCCOC(Cn4cccn4)C3)ncnc2o1,test_scaffolds
CNc1cc(C(=O)N2CC3CCC(C2)N(CC=C(C)C)C3=O)ccn1,test_scaffolds
Cc1ccc2nc(CCCn3cc(-c4nccn4C)nn3)[nH]c2c1C,test_scaffolds
COc1ccccc1-n1ncnc1CCCc1cn[nH]c1,test_scaffolds
CN1CCCC2(CCN(C(=O)CCCOc3ccccc3)C2)C1=O,test_scaffolds
O=C(COc1ccc(Cl)cc1Cl)NCCc1ccncc1,test_scaffolds
COc1ccc(-c2cc(C(=O)NCCC3CCCOC3)[nH]n2)cc1,test_scaffolds
Cc1ncc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)c(=O)[nH]1,test_scaffolds
COc1cccc(S(=O)(=O)N2CC(C)C(C)(O)C2)c1,test_scaffolds
Cc1c[nH]c(C(=O)N2CCCC(CO)(CC3CC3)C2)n1,test_scaffolds
CCc1nnc(CN(C)C(=O)CCc2nc3ccccc3[nH]c2=O)o1,test_scaffolds
Cc1cnc(N)nc1NCC1(Cn2cccn2)CC1,test_scaffolds
COc1ccc2c(c1)cc(C(=O)NCCNc1cccnc1)n2C,test_scaffolds
COc1ccccc1OC1CN(C(=O)c2cccn2C)C1,test_scaffolds
Cn1cc(C(=O)N2CC3CCC2CN(C(=O)c2ccccc2)C3)cn1,test_scaffolds
CC=CCC(=O)N1CCC2(CCC(=O)N(Cc3ccccn3)C2)CC1,test_scaffolds
Cc1cc(C)c(C(=O)NCCCN2CCCc3ccccc32)c(=O)[nH]1,test_scaffolds
COc1ccc2c(C)c(C(=O)N(C)CCCc3cnn(C)c3)oc2c1,test_scaffolds
COCCCC1CCCN(C(=O)c2cc3c(cc2OC)CCC3)C1,test_scaffolds
Cc1ccc2c(C)c(C(=O)N(C)CCCc3cnn(C)c3)oc2c1,test_scaffolds
COc1ccc(-n2ncc3c2CC(C)(C)CC3NS(C)(=O)=O)cc1,test_scaffolds
Cc1ccc(-c2ncc(C(=O)NCc3c(C)n[nH]c3C)c(=O)[nH]2)cc1,test_scaffolds
O=C(Cc1cnc[nH]c1=O)N1CCC2(CCCN(CCO)C2=O)C1,test_scaffolds
Cc1cc(Cn2cc(C3CCOC(C)(C)C3)nn2)n[nH]1,test_scaffolds
COc1ccc(CNC(=O)C2CCCN(C(N)=O)C2)c(F)c1F,test_scaffolds
O=C(CCc1cccs1)N1CC2CCC(C1)N(CC1CC1)C2=O,test_scaffolds
Cc1nc(C)n(CCNC(=O)CC2CCc3ccccc32)n1,test_scaffolds
O=C1N(CCO)CCCC12CCN(c1ccc(C(F)(F)F)cn1)C2,test_scaffolds
COCc1c(C(=O)N2CC(C)C(C)(O)C2)noc1C,test_scaffolds
Cc1nc(C(C)NC(=O)c2c[nH]nc2-c2cccc(F)c2)n[nH]1,test_scaffolds
CN(C)C(=O)CCNc1ccc2c(Cl)ccnc2c1F,test_scaffolds
CN(C)C(=O)CCNc1c(C#N)cnc2ccc(OC(F)F)cc12,test_scaffolds
CC1CN(C2CCN(c3ccc(OC(F)F)cn3)CC2)CCO1,test_scaffolds
CC1CN(C2CCN(c3ncccc3Cl)CC2)CCO1,test_scaffolds
Cc1cc(C(=O)N2CCN(c3ccc(C#N)nc3)CC2)on1,test_scaffolds
c1ccc2c(c1)CC2CNc1ccc2nnc(C3CC3)n2n1,test_scaffolds
O=C(Nc1nncs1)c1ccc(NCC2Cc3ccccc32)nc1,test_scaffolds
Cc1noc(-c2cccnc2N2CCCC(c3nc(C)no3)C2)n1,test_scaffolds
CN(CC1CCCN(c2ccc3nccn3n2)C1)C(=O)OC(C)(C)C,test_scaffolds
O=C(Nc1ccccc1)NC1CCN(c2nccc3occc23)CC1,test_scaffolds
Cc1cccc(OCC(O)CNc2ncccc2F)c1,test_scaffolds
CCCn1cnnc1CN(C)C(=O)C1CCC(=O)N(C2CCCC2)C1,test_scaffolds
CC1CN(c2cccc(Cl)c2)C(=O)CN1Cc1nc(C(N)=O)no1,test_scaffolds
CCC1(CO)CCCN(c2cc(C(=O)N3CCOCC3)ccn2)C1,test_scaffolds
COCCC1(O)CCN(C(=O)c2ncoc2C)CC1C,test_scaffolds
COCCN1CC2(CCC1=O)CCN(C(=O)c1ccc[nH]1)CC2,test_scaffolds
c1ccc(-c2nc(CC3CN(c4ncccn4)CCO3)no2)nc1,test_scaffolds
Cc1cccc(NC(=O)CCNc2ncccc2-c2nc(C)no2)n1,test_scaffolds
Cc1[nH]ccc1C(=O)N1CCC2(CCCN(CC3CC3)C2=O)C1,test_scaffolds
CCNC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1,test_scaffolds
COCC1(O)CCN(C(=O)c2cc3c(cc2OC)CCC3)CC1(C)C,test_scaffolds
Cc1ccc(-c2cn(CCCc3ccncc3)nn2)cc1C,test_scaffolds
Fc1ccc2c(NCc3ccccc3-n3ccnc3)ncnc2c1,test_scaffolds
C=CCN1CCC2(CCC1=O)CN(C(=O)Cn1ccnn1)CCN2C,test_scaffolds
COCCCCCc1nc(-c2ccc(C)nn2)no1,test_scaffolds
Cc1cc(CNC2CCCNC2=O)ccc1Br,test_scaffolds
CCOCC1(CNC(=O)C2CC(=O)Nc3ccc(F)cc32)CCC1,test_scaffolds
Cn1nc(C(F)(F)F)cc1C(=O)N1CCC2(CC1)OCCCC2O,test_scaffolds
O=C1CCC2(CCOC2)CN1CCSc1cn[nH]n1,test_scaffolds
OCc1cccc(CC2CCN(c3ncnc4[nH]ccc34)C2)c1,test_scaffolds
CCCn1nc(C)c(Cn2cc(-c3ccc(CO)o3)nn2)c1C,test_scaffolds
Cc1cnccc1-n1nc(CC2CC2)nc1Cn1ccnc1,test_scaffolds
Cc1cccc2ncc(C(=O)N3CCCC4(CCOC4)C3)c(=O)n12,test_scaffolds
CCCc1cc(C(=O)NCc2csc(N3CCCC3)n2)[nH]n1,test_scaffolds
CCCn1cc(C(=O)N(Cc2cnn(C)c2)C2CCCCC2)c(C)n1,test_scaffolds
CNC(=O)CN1CC(NC(=O)CC2CCC2)C(c2ccccc2)C1,test_scaffolds
C=C(C)COc1ccccc1-c1cn(Cc2cc(=O)[nH]cn2)nn1,test_scaffolds
CC1CN(C(=O)COc2ccc(F)c(Cl)c2)CCC1(C)O,test_scaffolds
Cn1cccc1-c1cc(C(=O)NCC(CO)Cc2ccsc2)[nH]n1,test_scaffolds
CCCOCC(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,test_scaffolds
Cc1ccc(-c2ncc(C(=O)N3CCC(C#N)CC3)c(=O)[nH]2)cc1,test_scaffolds
Cc1cnc(CNC(=O)c2ccc(C3CCCO3)s2)cn1,test_scaffolds
CCC(C(=O)NCCN1CCNC1=O)n1cccn1,test_scaffolds
O=C(c1cc(=O)[nH]c2ccccc12)N(CC=Cc1ccccc1)C1CC1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)C1CC(=O)Nc2ccc(F)cc21,test_scaffolds
COCCC1(O)CCN(C(=O)CSc2nc(C)cs2)CC1C,test_scaffolds
Nc1nccc(NC2CCCc3c2cnn3-c2ccc(F)cc2F)n1,test_scaffolds
N#Cc1ccc(C(=O)N2CCCCC2CCc2cccs2)cn1,test_scaffolds
Cc1nccnc1N1CC(CO)CC(CN2CCOCC2)C1,test_scaffolds
CN(Cc1cnc(N)nc1)C(=O)CC12CC3CC(CC(C3)C1)C2,test_scaffolds
c1nc(N2CCC(c3nncn3C3CC3)CC2)c2nc[nH]c2n1,test_scaffolds
CN(Cc1cnccn1)c1cncc(Br)c1,test_scaffolds
N#Cc1cc(NCc2cccc(OCC(N)=O)c2)nc2ccccc12,test_scaffolds
NC(=O)COc1cccc(CNc2ccc3ccc(F)cc3n2)c1,test_scaffolds
CC(CO)Nc1c(C#N)cnc2ccc(Cl)cc12,test_scaffolds
CC(CO)Nc1c(C#N)cnc2ccc(OC(F)F)cc12,test_scaffolds
Cc1cc(C)c2ncc(C#N)c(NC(C)CO)c2c1,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)NCCSc1ccccn1,test_scaffolds
Cc1nc(CCC(=O)N2CCC(C)(O)C(C)(C)C2)n[nH]1,test_scaffolds
CCCc1nc(C(=O)N2CCCC2C(F)(F)F)cs1,test_scaffolds
CCn1nc(CNC(=O)c2sc(C(C)C)nc2C)c2ccccc21,test_scaffolds
Cc1nc2ccc(C(=O)N(C)CCc3c(C)n[nH]c3C)cc2nc1C,test_scaffolds
C=CCC1(CO)CCCN(S(=O)(=O)N2CCOCC2)C1,test_scaffolds
CCCCn1ncnc1-c1csc(CCC)n1,test_scaffolds
Fc1c(CNc2nnc(C3CC3)o2)cccc1C(F)(F)F,test_scaffolds
CC(C)(C)C(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,test_scaffolds
Cc1nc2ccccc2n1CCC(=O)N1CC(C)C(O)(C(C)C)C1,test_scaffolds
Cc1cc(CC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)on1,test_scaffolds
Cc1cc(=O)c2ccccc2n1CC(=O)N1CCC(C)(O)C(C)C1,test_scaffolds
CC(C)CC(NC(=O)c1cc(-c2cccn2C)n[nH]1)c1ncnn1C,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)NCc1cn2c(n1)SCC2,test_scaffolds
O=C(CN1CCOCC1)N1CCCC1c1nc(-c2ccccc2)no1,test_scaffolds
CCN1CC(C(=O)N2CCC(OCc3ccccn3)CC2)CCC1=O,test_scaffolds
C=CCn1cc(-c2cn(C(C)Cc3cnccn3)nn2)c(C)n1,test_scaffolds
Cn1ccnc1-c1cn(CCc2cnn(-c3ccccc3)c2)nn1,test_scaffolds
Cc1ccc(CCNC(=O)C2CC(=O)Nc3ccc(F)cc32)o1,test_scaffolds
COc1nc2c(cc1C(=O)NCC(CO)Cc1ccsc1)CCC2,test_scaffolds
COc1nc2c(cc1C(=O)NCCOc1nonc1C)CCC2,test_scaffolds
COCC1(O)CCN(C(=O)c2ccc3c(c2)CCC3)CC1(C)C,test_scaffolds
CCn1ccc(C(=O)N2CCCC(CCC(=O)N(C)C)C2)cc1=O,test_scaffolds
C=CCN1CC2(CCC1=O)CCN(C(=O)NC(C)CC)CC2,test_scaffolds
CC1CN(S(=O)(=O)c2ccc(F)cc2F)CC1(C)O,test_scaffolds
COc1ccc2nc(CNC(=O)C3(c4ccc(F)cc4)CC3)[nH]c2c1,test_scaffolds
COc1cc(Cl)ccc1C(=O)N1CCC(O)(C2CC2)C(C)C1,test_scaffolds
Cc1[nH]c2c(C)ccc(C)c2c1Cc1nc(-c2cccnn2)no1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)NC1CCCc2cc(OC)ccc21,test_scaffolds
COCCCC1(CO)CCCN(C(=O)c2ccc3c(c2)CCC3)C1,test_scaffolds
COCCCC1(CO)CCCN(C(=O)Cc2sc(C)nc2C)C1,test_scaffolds
Cc1cnc(CN2CC3(CCOC3)CCC2=O)cn1,test_scaffolds
CCCn1nc(C)c(Cn2cc(-c3nccn3C)nn2)c1C,test_scaffolds
O=C(c1c[nH]c(=O)cn1)N1CC2CCC(C1)N(CC1CCC1)C2=O,test_scaffolds
Cc1nc(CN(C)C(=O)c2cc3c(s2)CCC(C)C3)cs1,test_scaffolds
O=C(c1cc(=O)[nH]c2ccccc12)N1CCC1c1ccc(F)cc1,test_scaffolds
CCn1ncc(Cl)c1C(=O)N1CCC(O)(COC)C(C)(C)C1,test_scaffolds
CCN1CC(C(=O)NCc2ccc3c(c2)nc(C)n3C)CCC1=O,test_scaffolds
COc1c(C)cnc(CN(C)C(=O)c2cn3cc(C)ccc3n2)c1C,test_scaffolds
CC(C)C(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,test_scaffolds
Cc1nc(C)c(C(=O)N2CCC(Cc3ccc(CO)cc3)C2)s1,test_scaffolds
CCCC1CN(C(=O)c2ccon2)CC1NS(C)(=O)=O,test_scaffolds
COc1cccc(-c2n[nH]cc2C(=O)NCc2nc(C)cc(C)n2)c1,test_scaffolds
CCCc1nc(C(=O)NCc2ccc(-n3ccnc3C)cc2)cs1,test_scaffolds
Cc1ncnc(NC(CC(C)(C)C)c2cccnc2)c1C,test_scaffolds
CC(=O)N1CCC2(CC1)CC(=O)N(Cc1ccc(F)c(F)c1)C2,test_scaffolds
Cc1ccc(C)c2c(C)c(C(=O)NCCNc3cccnc3)[nH]c12,test_scaffolds
O=C(CC1CCc2ccccc21)NCc1cn2cccnc2n1,test_scaffolds
COc1ccc(CNc2ncc(C(C)=O)c(C)n2)c(OC)c1,test_scaffolds
CC(C)NC(=O)NC1CC(C)(C)Cc2c1cnn2-c1cccc(F)c1,test_scaffolds
CN1CCC2(CCC1=O)CN(C(=O)CCc1nncn1C)CCN2C,test_scaffolds
COCc1noc(CN2CCN(c3ccccc3OC)C(=O)C2)n1,test_scaffolds
CC(CN1CCOCC1)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
CCCn1ncc(C(=O)N2CC3CC2CN3Cc2ccccc2)c1C,test_scaffolds
CC(O)CN1CC2(CCC1=O)CCN(C(=O)c1ccc[nH]c1=O)CC2,test_scaffolds
O=C(NCc1ccoc1)c1ccc(S(=O)(=O)NCC(F)F)cc1,test_scaffolds
CCn1cc(S(=O)(=O)N2CC(C)(C)C(C)(O)C2)cn1,test_scaffolds
Cc1ccc2c(c1)c(CNC(=O)c1cc(-c3cccn3C)n[nH]1)nn2C,test_scaffolds
O=C(CCO)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1,test_scaffolds
Cc1ccc(-c2noc(-c3ccc[nH]c3=O)n2)nn1,test_scaffolds
COCCC1(CO)CCCN(C(=O)COc2cccc(Cl)c2)C1,test_scaffolds
COc1ccc2c(c1)cc(C(=O)NC1COC3(CCCC3)C1)n2C,test_scaffolds
O=C(NCc1csc(-c2ncccn2)n1)C1CC(=O)N(C2CC2)C1,test_scaffolds
Cc1cc(C#N)c(N2CCC3(CCCN(C(C)C)C3=O)C2)nc1C,test_scaffolds
CC(C)Cc1cc(C(=O)NC(c2cccnc2)C(F)(F)F)on1,test_scaffolds
O=C1CCCN1c1ccc(CNc2ncnc3cc(F)ccc23)cc1,test_scaffolds
CC1CN(C(=O)c2cc(-c3ccccn3)n[nH]2)CCC1(C)O,test_scaffolds
CN(CCc1cn[nH]c1)C(=O)Cn1ccnc1-c1ccccc1,test_scaffolds
CC1CN(C(=O)Cc2cc3c(cc2Cl)OCCO3)CC1(C)O,test_scaffolds
Cc1cc(=O)[nH]c(CCNC(=O)c2cc(-c3cccn3C)n[nH]2)n1,test_scaffolds
CCn1ncc(CN(C)C(=O)c2c[nH]nc2-c2cccc(F)c2)c1C,test_scaffolds
Cc1ncsc1CCN(C)C(=O)c1cnc(C(C)(C)C)[nH]c1=O,test_scaffolds
CN1CCCC2(CCN(C(=O)Cn3cccnc3=O)C2)C1=O,test_scaffolds
O=C(NCc1nc(-c2ccccc2)n[nH]1)c1ccc2nccn2c1,test_scaffolds
CCCNC(=O)NC1CCCc2c1cnn2-c1cccc(C)c1C,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCCOC(Cn3cccn3)C2)on1,test_scaffolds
O=C(NCCc1ccccc1)N1CC(CO)C(CN2CCOCC2)C1,test_scaffolds
Cc1cnc(C)c(CC2COc3ccccc3C2)n1,test_scaffolds
CC1CN(C(=O)c2cnccn2)CCC1(O)C1CCOCC1,test_scaffolds
CC(C)=CCCC1(C)CCC(=O)N(Cc2ccc(C(=O)N(C)C)o2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(Nc2nccs2)C1,test_scaffolds
CC1CN(C(=O)c2cccn(C)c2=O)CCC1(O)C1CCOCC1,test_scaffolds
COc1cccc(OCCc2cc(OC)ncn2)c1,test_scaffolds
Cc1nc(N2CCCC2)nc(N2CCC3(CC2)OCCCC3O)c1C,test_scaffolds
COc1nc2c(cc1C(=O)N(C)CCn1ccc3ccccc31)CCC2,test_scaffolds
N#CC1CCN(C(=O)c2cnc(-c3ccccc3)[nH]c2=O)CC1,test_scaffolds
Cc1ccc(-c2cc(C(=O)NCCCNc3cccnc3)[nH]n2)s1,test_scaffolds
COCCN1CCCC2(CCN(C(=O)Cn3cccnc3=O)C2)C1=O,test_scaffolds
Cc1noc(C)c1CCCNc1nnc(C(C)(C)C)o1,test_scaffolds
CCCc1cc(C(=O)NCCC(=O)NC2CCCCC2)[nH]n1,test_scaffolds
CC(C)(C)CC(Nc1ccncn1)c1cccnc1,test_scaffolds
CC1(c2ccccc2)CCC(=O)N(CCc2cnccn2)C1,test_scaffolds
Cc1c(C(C)NC(=O)c2ccccc2C#N)cnn1-c1ccccc1,test_scaffolds
COc1cccc(-c2n[nH]cc2C(=O)NC(C)c2n[nH]c(C)n2)c1,test_scaffolds
CCn1nc(C)c(C(=O)N2CCCN(c3ccccc3C)CC2)c1C,test_scaffolds
CC(=O)NC1CN(C(=O)c2cc(C)n[nH]2)CC1c1ccc(C)o1,test_scaffolds
CC(C)=CCC1(CO)CCCN(C(=O)CCc2n[nH]c(N)n2)C1,test_scaffolds
COCCC(=O)N1CCC2(CCC(=O)N(Cc3ccccn3)C2)CC1,test_scaffolds
CCCn1cnnc1CNC(=O)C1COc2ccc(OC)cc2C1,test_scaffolds
Cc1ncc(C(=O)N2CCCC(CO)(CC3CC3)C2)cn1,test_scaffolds
CC(C)(C)N1CC(C(=O)N2CCN(Cc3cccnc3)CC2)CC1=O,test_scaffolds
Cc1ccc(-n2ncc3c2CCCC3NC(=O)NC(C)(C)C)cc1C,test_scaffolds
CCN(CC)C(=O)NC1CCCc2c1cnn2-c1ccc(C)c(C)c1,test_scaffolds
c1ccc(COC2CCCN(c3ncccn3)C2)cc1,test_scaffolds
CC(C)=CCC1(CO)CCCN(C(=O)C2CCC(CO)CC2)C1,test_scaffolds
CN(C)C(=O)N1CC2CCC(C1)N(C(=O)c1n[nH]c3ccccc13)C2,test_scaffolds
Cc1c(Cl)cc(C(=O)N(C)CCc2cnn(C)c2)cc1Cl,test_scaffolds
NC(=O)c1cc(CCCOc2ccccc2)ccc1F,test_scaffolds
Cc1cc2c(cc1-c1cn(CCc3nc4ccccc4[nH]3)nn1)OCO2,test_scaffolds
c1cncc(CCCNc2cc(C3CC3)ncn2)c1,test_scaffolds
Cc1nccn1-c1ccccc1CN1CC2(CCOC2)CCC1=O,test_scaffolds
Cc1nc(Cn2ccnc2)n(Cc2ccc3c(c2)OCO3)n1,test_scaffolds
CN(Cc1n[nH]c2c1CCCCC2)C(=O)C1CC(=O)N(C2CC2)C1,test_scaffolds
Cc1cc(C)c(C#N)c(N2CCC3(CCCN(CCO)C3=O)C2)n1,test_scaffolds
CCCn1cc(C(=O)N2CCC3(CCOCC3)CC2)c(C)n1,test_scaffolds
O=C(c1ccccn1)N1CC2CCC(C1)N(Cc1cnc[nH]1)C2,test_scaffolds
NC(=O)N1CCCC(C(=O)NCc2ccc(C(F)(F)F)cc2F)C1,test_scaffolds
CC1CN(c2ncnc3ccsc23)CC1(O)C1CCC1,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)N1CC(C)C(C)(O)C1,test_scaffolds
CC1(c2ccccc2)CCCN(C(=O)CCn2ccc(=O)[nH]c2=O)C1,test_scaffolds
CCC(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1,test_scaffolds
CCN(C(=O)c1cc2cc(OC)ccc2n1C)C1CCOC(C)(C)C1,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)NCc1ccc2nonc2c1,test_scaffolds
Cn1cc(C(=O)N2CCC(N3CCOCC3)C(CCCO)C2)cn1,test_scaffolds
CC(C)c1ccc(C#N)c(N2CCC3(CCCN(CCO)C3=O)C2)n1,test_scaffolds
O=c1cc(CNCCCNc2cccnc2)[nH]c2c(F)cccc12,test_scaffolds
O=C(NCc1noc(Cc2ccccc2)n1)C1CC(=O)N(C2CC2)C1,test_scaffolds
O=C(CC1CCc2ccccc21)N1CCCOCC1,test_scaffolds
Cc1nc(N2CCC(c3nnc4ccccn34)CC2)c2nc(C)oc2n1,test_scaffolds
CC(C)Cc1cc(C(=O)NC2CCc3[nH]ncc3C2)n(C)n1,test_scaffolds
CC(=O)NCCCc1nc(-c2ccc(C)nn2)no1,test_scaffolds
CC(C)NC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1,test_scaffolds
Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Cc1nnc(C)n1C1CC1,test_scaffolds
Cn1nnnc1SCCn1cc(-c2ccc(CO)o2)nn1,test_scaffolds
Cc1ccc(C(C(=O)N(C)CC2(CO)CCC2)N(C)C)cc1,test_scaffolds
CCc1ncc(-c2nc(C)nn2-c2cc(C)ccn2)cn1,test_scaffolds
COCc1nc(CNc2nc(C)nc3oc(C)nc23)no1,test_scaffolds
c1cc(N2CCN(c3ccc4nccn4n3)CC2)ncn1,test_scaffolds
CCC(C(=O)NCc1csc(-c2cccc(C)c2)n1)n1cccn1,test_scaffolds
O=C1C2CCC(CN(c3ncccc3Cl)C2)N1Cc1ccccc1,test_scaffolds
CCN1CC(C(=O)NCCOc2cccc3cccnc23)CCC1=O,test_scaffolds
CCOC1COCC1NC(=O)Cn1ncc2ccccc2c1=O,test_scaffolds
CCCn1cc(CNC(=O)C(c2ccc(C)cc2)N(C)C)cn1,test_scaffolds
COc1ccc2c(c1)CC(C(=O)N1CCOC3(CCCC3)C1)CO2,test_scaffolds
Cc1nc(CN2CC(c3ccccc3)(c3ccccc3)CCC2=O)n[nH]1,test_scaffolds
COc1ccc2c(c1)C(C(=O)NCCN1CCOC1=O)CC(=O)N2,test_scaffolds
CN(C)c1cncc(CC2COc3ccccc3C2)n1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)c2cc(-c3cccn3C)n[nH]2)n1,test_scaffolds
CC(C)C1CN(S(=O)(=O)c2ccccc2)CC1NC(=O)N(C)C,test_scaffolds
Cc1ccc(C)c2c(C)c(C(=O)N3CC(c4cccnc4)C3)[nH]c12,test_scaffolds
CC(=O)c1cnc(NCc2cccc(C(F)(F)F)c2F)nc1C,test_scaffolds
COc1ccc(OC)c2c(C)cc(CC(C)CO)nc12,test_scaffolds
CC1(CN2CC(C)(c3ccccc3)CCC2=O)COC1,test_scaffolds
Cc1cc2c(cc1-c1cn(CCN(C)S(C)(=O)=O)nn1)OCO2,test_scaffolds
c1ccc2c(c1)CC(Cc1cc(N3CCCC3)cnn1)CO2,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)N1CCC1c1cccs1,test_scaffolds
CC(C)Cc1cc(CNC(=O)C2COc3ccccc3C2)no1,test_scaffolds
O=C(CCN1CCOCC1)N1CCCCC1CCc1ccccc1,test_scaffolds
O=c1cc(CNC2CCOC3(CCOCC3)C2)[nH]c2ccc(F)cc12,test_scaffolds
CCCCc1c(C)nc(N)nc1N1CCOC(CCO)C1,test_scaffolds
COCCCN1CCCC2(CCN(c3cccc(C#N)n3)C2)C1=O,test_scaffolds
COc1ccccc1N1CCN(Cc2nnc(C)o2)CC1=O,test_scaffolds
Cc1nn(CCC(=O)N2CCCC2c2nc(C(C)C)no2)c(C)c1C,test_scaffolds
COc1ccc2c(c1)cc(C(=O)N(C)CCCc1cnn(C)c1)n2C,test_scaffolds
Cc1ccc(OCC(=O)N2CC(CO)C(CN3CCOCC3)C2)cc1,test_scaffolds
CCn1nc(CC(C)C)cc1C(=O)NC(C)Cn1nc(C)cc1C,test_scaffolds
O=C(NCc1ccc(F)cc1)c1noc(CCc2cncc(F)c2)n1,test_scaffolds
CCOc1cccnc1-c1nc(-c2cnn3c(C)cc(C)nc23)no1,test_scaffolds
c1cc(-c2nc(-c3ccncc3)no2)cc(C2OCCO2)c1,test_scaffolds
COc1ccc2c(c1)C(C(=O)N1CCC3(CCCC3)C1)CC(=O)N2,test_scaffolds
Cc1nc(CNC(=O)c2cccc(-n3cnnc3)c2)nc2c1CCCC2,test_scaffolds
Cn1nc2c(c1C(=O)N1CC(C)(C)C(O)(C3CC3)C1)CCCC2,test_scaffolds
Cc1cccc(C(C(=O)N2CCC3(CCCO3)CC2)N(C)C)c1,test_scaffolds
COc1ccc2c(c1)OCC(Cc1nccnc1OC)C2,test_scaffolds
CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)C1CC(=O)N(C2CC2)C1,test_scaffolds
CCN1CC(C(=O)N2CCN(c3ncccn3)CC2)CCC1=O,test_scaffolds
CCCc1cc(C(=O)NCCN2CCOC2=O)[nH]n1,test_scaffolds
Cc1ccc(-n2ncc3c2CCCC3NC(=O)NC(C)C)cc1C,test_scaffolds
CCNc1ncc(C(=O)NCc2ccc(-n3cccn3)cc2)cn1,test_scaffolds
O=C(CO)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,test_scaffolds
CCCNC(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F,test_scaffolds
O=C1CCCN1CC(=O)N1CC(CO)CC(CN2CCOCC2)C1,test_scaffolds
CCC1(CO)CCCN(S(=O)(=O)Cc2ccccc2)C1,test_scaffolds
C=CCC1(CO)CCCN(C(=O)CCc2n[nH]c3c2CCCC3)C1,test_scaffolds
CCN1CC(C(=O)NCCCc2cnn(C)c2)CCC1=O,test_scaffolds
Cc1cccc(C(C(=O)N(Cc2cnn(C)c2)CC(C)C)N(C)C)c1,test_scaffolds
O=C1CCC2(CCOC2)CN1Cc1noc(Cc2cccs2)n1,test_scaffolds
CC1(c2ccccc2)CCC(=O)N(CCN2CCOC2=O)C1,test_scaffolds
CCn1nc(CC(C)C)cc1C(=O)N1CCCC(C#N)C1,test_scaffolds
Nc1cc(NC2CCCc3c2cnn3-c2ccc(F)cc2F)ncn1,test_scaffolds
COc1cc(C(=O)N2CC(CO)CC(CN3CCOCC3)C2)ccn1,test_scaffolds
Cc1cccc(Cn2ncnc2CCCn2cncn2)c1,test_scaffolds
CC1(Cc2ccc3c(c2)OCO3)CCCN(c2nncs2)C1,test_scaffolds
O=C(CC1CCCC1)N1CCC(Cc2cccc(CO)c2)C1,test_scaffolds
CCCNC(=O)NC1CC(C)(C)Cc2c1cnn2-c1cccc(F)c1,test_scaffolds
O=C(c1ccccn1)N1CC2CCC(C1)N(C(=O)N1CCCC1)C2,test_scaffolds
CCCC(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1,test_scaffolds
Cc1ccc2c(C)c(C(=O)N3CCCC3c3nc(C)no3)oc2c1,test_scaffolds
Cc1occc1C(=O)N1CC2CCC1CN(C(=O)C1CCC1)C2,test_scaffolds
CC1(C)CC(C(=O)N2CCC3(CCC(=O)N(C4CC4)C3)CC2)CCO1,test_scaffolds
CCCn1ncc(C(=O)N2CC3CC=CCC3C2)c1C,test_scaffolds
COc1cc(C)c(C)cc1S(=O)(=O)N1CC(C)(C)C(C)(O)C1,test_scaffolds
Cc1nc(CN2CCN(C(=O)c3sc(C(C)C)nc3C)CC2)no1,test_scaffolds
Cc1ccccc1CC(=O)N1CC2CCC1CN(C(=O)C1CCC1)C2,test_scaffolds
CC1(C)Cc2c(cnn2-c2cccc(F)c2)C(NS(C)(=O)=O)C1,test_scaffolds
O=C(NCCN1CCOC1=O)C1CC(=O)N(Cc2ccccn2)C1,test_scaffolds
Cc1ccc2cccc(OCc3nnc(C)n3C3CC3)c2n1,test_scaffolds
CCn1nc(CC(C)C)cc1C(=O)NCc1nnc(C)o1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)c1cnc(C2CC2)[nH]c1=O,test_scaffolds
CC(C)(C)N1CC(C(=O)N2CC(OCc3ccccc3F)C2)CC1=O,test_scaffolds
Cc1cc(C)n(CC2(CNc3ncnc(C)c3C)CC2)n1,test_scaffolds
CC(O)C(=O)N1CCC2(CCC(=O)N(CC(N)=O)C2)CC1,test_scaffolds
Cc1cccc(C(C(=O)NCc2cccc(OC(F)F)c2)N(C)C)c1,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)on1,test_scaffolds
O=C(Cn1ccnc1-c1ccccc1)NCc1ccc2c(c1)OCO2,test_scaffolds
Cc1ccc(C(C(=O)NCc2ccc(O)cc2)N(C)C)cc1,test_scaffolds
COc1cccc(-c2cc(CN3CC4(CCOC4)CCC3=O)on2)c1,test_scaffolds
Cc1nnc(SCCNC(=O)C2COc3ccccc3C2)s1,test_scaffolds
CN(C)C(=O)c1ccc(CCCOc2ccccc2)cc1,test_scaffolds
CC1CN(C(=O)CCc2cccc(F)c2)CCC1(O)C1CCOCC1,test_scaffolds
CC(C)Cn1cncc1CNC(=O)c1cnc(C2CC2)[nH]c1=O,test_scaffolds
O=C(c1ccccc1-n1cncn1)N1CCCCCC1c1ccco1,test_scaffolds
CC(C)N1CCCC2(CCN(C(=O)Cn3cccnc3=O)C2)C1=O,test_scaffolds
CCCC1(CO)CCCN(C(=O)CCc2n[nH]c(C)n2)C1,test_scaffolds
Cc1c(-c2cc(C(=O)N3CC(C)C(O)(C4CCC4)C3)no2)cnn1C,test_scaffolds
FC(F)(F)c1nccc(NCCSc2nc3ccccc3o2)n1,test_scaffolds
CNC(=O)CC1C(=O)NCCN1Cc1cc(=O)c2cc(F)ccc2[nH]1,test_scaffolds
Cc1nn(CCNC(=O)COc2ccc(F)cc2F)c(C)c1Cl,test_scaffolds
CC(=O)NC(CCC(N)=O)c1nc(-c2ccc(C)nn2)no1,test_scaffolds
CC(=O)N1CC(NS(=O)(=O)C2CC2)C(c2ccccc2)C1,test_scaffolds
O=C(NCCSc1ccccn1)c1ccc2cccc(F)c2n1,test_scaffolds
Cc1c[nH]c(C(=O)N2CCn3nc(CCC(=O)NC4CC4)cc3C2)n1,test_scaffolds
O=C(NCC1(O)CCCCC1)c1cc(-c2ccccc2O)n[nH]1,test_scaffolds
CCn1nc(CC(C)C)cc1C(=O)NCc1c(C)cc(C)nc1OC,test_scaffolds
COc1ccc(N2CCN(C(=O)Cc3cc(C)no3)C(C)C2=O)cc1,test_scaffolds
CCCN1CCCC2(CCN(C(=O)c3ccc(N(C)C)nc3)C2)C1=O,test_scaffolds
Cc1ccc(C)c2c(=O)cc(CNCCc3cscn3)[nH]c12,test_scaffolds
O=C(N1CCN(CCn2cncn2)CC1)C1(c2ccc(F)cc2)CC1,test_scaffolds
COCc1cc(CNC(=O)C2COc3ccccc3C2)n[nH]1,test_scaffolds
Cc1csc(-c2cccc(OCc3nnc(C)n3C3CC3)c2)n1,test_scaffolds
Cc1nnc(Cn2nccc2-c2ccc(F)c(Cl)c2)n1C1CC1,test_scaffolds
O=C1COc2cccc(OCc3noc4c3CCCC4)c2N1,test_scaffolds
Cc1ccccc1Cc1nnn(CCN2CCCS2(=O)=O)n1,test_scaffolds
O=C1COc2cccc(OCc3ccn(-c4ccc(F)cc4)n3)c2N1,test_scaffolds
COc1ccc2nc(N3CCC(O)CC3)c(C)cc2c1,test_scaffolds
Cn1nccc1CNC(=O)NC1CCOC1c1ccc(Cl)cc1,test_scaffolds
Cc1nnc(CN2CC(C)(Cc3ccc4c(c3)OCO4)CCC2=O)o1,test_scaffolds
COc1cccc(-c2n[nH]cc2C(=O)NCC2(O)CCCCC2)c1,test_scaffolds
O=C(NCCc1cccnc1)C1CCC(=O)N(C2CCCCCC2)C1,test_scaffolds
O=C1CCC2(CCOC2)CN1CCCn1nnc2ccccc21,test_scaffolds
O=C(C1CCCC1)N1CCC(C(=O)N2Cc3ccccc3C2)CC1,test_scaffolds
COCCC1(O)CCN(C(=O)c2ccccc2N2CCCC2)CC1C,test_scaffolds
O=C(CO)N1CCC2(CC1)CC(=O)N(Cc1cc(F)cc(F)c1)C2,test_scaffolds
CC(=O)N1CCN(C(=O)c2nc(C)c[nH]2)CC(O)C1,test_scaffolds
CC1CN(C(=O)CC2CCC2)CCC1(O)C1CC1,test_scaffolds
CC(C)CC(NC(=O)c1ccc2nccn2c1)c1ncnn1C,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)N(C)CCCc1cnn(C)c1,test_scaffolds
CCc1nnsc1C(=O)N1CC(C)(C)C(C)(O)C1,test_scaffolds
Cc1cnc(N)nc1NC1CC2C(=O)N(C)CC(=O)N2C1,test_scaffolds
CC(NC(=O)C1CCN(C(=O)C2CCCC2)CC1)c1nncn1C,test_scaffolds
CCCn1cc(C(=O)NCc2nc(N)nc(N(C)C)n2)c(C)n1,test_scaffolds
CNc1nccnc1CC1COc2cc(OC)ccc2C1,test_scaffolds
Cc1cc(C)c(-c2nc(-c3cccnn3)no2)c(=O)[nH]1,test_scaffolds
Cc1cc(=O)cc(C(=O)N2CCC3(CCCN(C(C)C)C3=O)C2)o1,test_scaffolds
COCCN1CCCC2(CCN(c3ncccc3C#N)C2)C1=O,test_scaffolds
O=C(Cn1ccnc1-c1ccccc1)NCCN1CCNC1=O,test_scaffolds
CCc1cnc(N)nc1N1CCC(O)(c2cccnc2)CC1,test_scaffolds
CN(C)C(=O)c1noc2c1CN(C(=O)c1cn3ccsc3n1)CC2,test_scaffolds
CC1CN(c2nnc3ccccn23)CC1(O)C1CCC1,test_scaffolds
O=C(NC1CCCC1)N1CCC2(CCCN(C3CCOCC3)C2=O)C1,test_scaffolds
Cc1cnn(CCNC(=O)COc2ccc(Cl)cc2Cl)c1,test_scaffolds
CCCc1cc(C(=O)N2CCCN(c3ncccn3)CC2)[nH]n1,test_scaffolds
O=C(NCc1ccon1)C1CCC(=O)N(C2CCCCCC2)C1,test_scaffolds
OCCn1ncnc1CCc1nc2ccccc2[nH]1,test_scaffolds
Cc1ccc(-n2ncnc2Cc2cccnc2)c(C)c1,test_scaffolds
COc1ccc2c(c1)C(C(=O)NCCc1ccc(C)o1)CC(=O)N2,test_scaffolds
COCCCN1CCN(C(=O)c2cc(-c3ccccc3O)n[nH]2)CC1,test_scaffolds
CCc1nc(N2CCC3(CCC(=O)N(CCCOC)C3)CC2)no1,test_scaffolds
CCC(C(=O)N1CCC(Cc2nc(C)no2)CC1)n1cccn1,test_scaffolds
COc1ccc2nc(N3CCCC(CC(N)=O)C3)c(C)cc2c1,test_scaffolds
O=C(NCC1CN(C2CC2)CCO1)Nc1ccc(Cl)cc1Cl,test_scaffolds
CCc1ccc(-c2cn(C(CC(C)C)C(N)=O)nn2)o1,test_scaffolds
Cc1ccc2nc(C(=O)NCCc3noc(C4CCCC4)n3)cn2c1,test_scaffolds
Cc1cnc(CNC(=O)Cn2ncc3ccccc3c2=O)cn1,test_scaffolds
CCN(Cc1noc(C)n1)Cc1cc(=O)c2cc(F)ccc2[nH]1,test_scaffolds
CCCn1ncc(C(=O)N2Cc3cnc(-c4ccccc4)nc3C2)c1C,test_scaffolds
Cc1ncc(C(=O)N2CCCCC2CCc2cccs2)s1,test_scaffolds
CCCn1ncc(C(=O)N2CCC(OCc3ccccn3)CC2)c1C,test_scaffolds
Cc1noc(C)c1Cn1cc(-c2ccccc2-c2ccco2)nn1,test_scaffolds
CN1CCN(C(=O)c2cc(C3CC3)n[nH]2)CC12CCNC(=O)CC2,test_scaffolds
Cc1cc(NC(CC(C)C)c2cccnc2)nc(N)n1,test_scaffolds
Cc1cccnc1C(Nc1cc(C2CC2)ncn1)C1CC1,test_scaffolds
Cc1cccc(-n2ncc3c2CCCC3NC(=O)NC(C)C)c1C,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)NCCn1nc(C)c(Cl)c1C,test_scaffolds
COCc1cc(NCCN2CCOC2=O)ncn1,test_scaffolds
Cc1ccc2nc(C(=O)NCCCn3ccnn3)cn2c1,test_scaffolds
N#Cc1cccnc1N1CCC(N2CC3(CCOC3)CCC2=O)CC1,test_scaffolds
CCc1c(C)nn(CCNC(=O)c2ccc(C3CCCO3)s2)c1C,test_scaffolds
O=C(Cn1ccccc1=O)N1CCC2(CCCN(CC3CC3)C2=O)C1,test_scaffolds
CN(C)C(C(=O)NCc1ccc(C#N)cc1)c1ccccc1F,test_scaffolds
CC(Oc1ccc2ccccc2c1)C(=O)N(C)CCc1cnn(C)c1,test_scaffolds
CCc1n[nH]c(C(=O)N2CCCC(CO)(CC=C(C)C)C2)c1C,test_scaffolds
O=C(C1CC(=O)N(C2CC2)C1)N1CCCN(c2ccc(F)cc2)CC1,test_scaffolds
CCCC1(CO)CCCN(C(=O)c2cc(C3CC3)no2)C1,test_scaffolds
CC1CN(C(=O)CCn2ccccc2=O)CCC1(O)C1CCOCC1,test_scaffolds
O=C(c1cnc2c(c1)CCC2)N1CCCC(CO)(CC2CC2)C1,test_scaffolds
CC(=O)N1CCN(c2ncnc3ccsc23)CC(O)C1,test_scaffolds
CCN1CC2(CCC1=O)CCN(c1ccnc(OC)c1C#N)CC2,test_scaffolds
Cc1nnc(CNC(=O)CC2CCc3ccccc32)o1,test_scaffolds
CN(CCCc1cnn(C)c1)C(=O)C1CC(=O)N(C2CCCC2)C1,test_scaffolds
O=C(NCc1csc(N2CCCC2)n1)c1nc2ccccn2c1F,test_scaffolds
COc1ccc(S(=O)(=O)N2CC(C)(C)C(C)(O)C2)cc1F,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)NC(C)c1nncn1C1CCCC1,test_scaffolds
COc1ccc2c(C)c(C(=O)NCCCc3ccccn3)oc2c1,test_scaffolds
N#Cc1cc2c(nc1N1CCCC(c3nncn3C3CC3)C1)CCCC2,test_scaffolds
CC(c1cccc(F)c1)N1CCN(c2cncc(C(N)=O)n2)CC1,test_scaffolds
O=C1CCC(C(=O)N2CCC(O)CC2)CN1CCCc1ccccc1,test_scaffolds
CCCOc1c(CNc2ncccn2)cccc1OC,test_scaffolds
OCC1CN(c2cnc3ccccc3n2)CC1CN1CCOCC1,test_scaffolds
Cc1ccccc1OCC(=O)N1CC(CO)C(CN2CCOCC2)C1,test_scaffolds
COc1nc2c(cc1C(=O)N(C)CCc1noc(C(C)C)n1)CCC2,test_scaffolds
CC(C)(C)NC(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F,test_scaffolds
Cc1ccc2[nH]c(CN(C)Cc3noc(C)n3)cc(=O)c2c1,test_scaffolds
CCCc1ncncc1C(=O)N1CCCC(CO)(CC2CC2)C1,test_scaffolds
COCCN1CCCC2(CCN(c3ccnc(OC)c3C#N)C2)C1=O,test_scaffolds
CCNc1ncc(C(=O)NCc2nc(C)cc(C)n2)cn1,test_scaffolds
COCC1(C(=O)N2CCN(C)C3(CCNC(=O)CC3)C2)CC1,test_scaffolds
CN1CCCC2(CCN(c3ccc(C#N)cn3)C2)C1=O,test_scaffolds
O=C1NCCCC1Nc1ncnc2cccc(F)c12,test_scaffolds
N#Cc1cccnc1NC1CN(C(=O)CO)CC1C1CC1,test_scaffolds
Cc1nc(CCc2ncnn2-c2cccc(Cl)c2)n[nH]1,test_scaffolds
Cc1ccccc1OC1CN(C(=O)c2ccc[nH]2)C1,test_scaffolds
CCCc1cc(C(=O)NCc2nc(C3CCCCC3)no2)[nH]n1,test_scaffolds
CC1CN(C(=O)Cc2cnc[nH]c2=O)CC1(O)C1CC1,test_scaffolds
CCCC1(CO)CCCN(C(=O)c2cc(C(F)(F)F)n[nH]2)C1,test_scaffolds
CN(Cc1cccc(Cl)c1)c1nnc(C2CC2)o1,test_scaffolds
CC1(C)CN(C(=O)c2cc(-c3ccccn3)n[nH]2)CCC1(C)O,test_scaffolds
CCn1ccc(C(=O)N2CCC(C)(O)C(C)C2)cc1=O,test_scaffolds
COc1cc(S(=O)(=O)N2CC(C)C(C)(O)C2)c(C)cc1C,test_scaffolds
O=C(NCc1cn2cccnc2n1)c1ccc(-c2ccccc2)[nH]c1=O,test_scaffolds
CCCc1nc(C(=O)NCCSc2nnnn2C)cs1,test_scaffolds
COc1ccc(C(=O)N2CCC3(CC2)OCCCC3O)cc1Cl,test_scaffolds
COCc1ccc(C(=O)N2CCC(O)(COC)C(C)(C)C2)o1,test_scaffolds
O=S(=O)(c1cccnc1)N1CCCC(CO)(CC2CC2)C1,test_scaffolds
COC(=O)NC(C)C(=O)N1CCN(Cc2cc(C)cc(C)c2)C(=O)C1,test_scaffolds
O=C(NC1CCCCNC1=O)c1ccc2nccn2c1,test_scaffolds
O=C(NCCN1CCCc2ccccc21)c1cc(=O)[nH]c2ccccc12,test_scaffolds
COCCC1(CO)CCCN(C(=O)COc2ccc(C)c(C)c2)C1,test_scaffolds
Cc1cccc2[nH]c(C3CCN(C(=O)C(C)n4ccnc4)CC3)nc12,test_scaffolds
COc1cccc(N2CCN(Cc3nc(C(N)=O)no3)CC2=O)c1,test_scaffolds
Cc1nc2c(NCC3(N4CCOCC4)CCCCCC3)ncnc2o1,test_scaffolds
COCCN(Cc1cnn(C)c1)C(=O)c1ccc2oc(C)cc2c1,test_scaffolds
COc1cccc(OCCCc2ccc(S(N)(=O)=O)cc2F)c1,test_scaffolds
COCCc1noc(CN2CCN(c3cccc(OC)c3)C(=O)C2)n1,test_scaffolds
CCCc1ncncc1C(=O)N1CCN(C)C2(CCNC(=O)CC2)C1,test_scaffolds
COc1ccc(C2(C(=O)N3CC(C)C(O)(C4CCC4)C3)CC2)cc1,test_scaffolds
Cn1ccnc1SCCNC(=O)c1c[nH]nc1-c1cccc(F)c1,test_scaffolds
O=C(NCc1ccc(F)cc1F)C(c1cccnc1)N1CCOCC1,test_scaffolds
Cn1cccc1-c1cc(C(=O)NC2CCc3[nH]ncc3C2)[nH]n1,test_scaffolds
COCCC1(CO)CCCN(C(=O)COc2c(C)ccc(C)c2C)C1,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)NCc1c[nH]nc1-c1cccs1,test_scaffolds
CC1(C)CN(C(=O)CCc2nc(-c3ccco3)no2)CC1(C)O,test_scaffolds
CCCC1CN(C(C)=O)CC1NC(=O)Cc1ccc(F)c(C)c1,test_scaffolds
C=CCC1(CO)CCCN(S(=O)(=O)Cc2ccccc2)C1,test_scaffolds
CCN1CCN(S(=O)(=O)N2CC(C)C(O)(C(C)C)C2)CC1,test_scaffolds
COCC(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1,test_scaffolds
CN(C)C(=O)N1CC2CCC(C1)N(C(=O)c1ccc(=O)n(C)c1)C2,test_scaffolds
Cc1ccc(S(=O)(=O)N2CC(C)C(C)(O)C2)cc1F,test_scaffolds
Cn1cccc1-c1cc(C(=O)NCCCc2nc3ccccc3o2)[nH]n1,test_scaffolds
CCCn1cc(C(=O)NCc2ccc(N3CCCC3=O)cc2)c(C)n1,test_scaffolds
CC(C)C1CN(S(C)(=O)=O)CC1NC(=O)CCn1cnnc1,test_scaffolds
CC(C)Cc1cc(C(=O)NC(CC(C)(C)C)c2cccnc2)on1,test_scaffolds
CCc1nnc(CNC(=O)c2cc3c(s2)CCC(C)C3)s1,test_scaffolds
O=C(c1ccc(-c2cc[nH]n2)cc1)N1CCCC(c2cc(=O)[nH]cn2)C1,test_scaffolds
CC(C)(C)c1ncc(C(=O)NC2c3ccccc3CC2O)c(=O)[nH]1,test_scaffolds
CC(=O)N1CCCC(C(=O)NCCNC(=O)c2cccnc2)C1,test_scaffolds
CN(C)c1nccnc1CC1COc2ccccc2C1,test_scaffolds
CCCC1CN(C(=O)C2(C#N)CCOCC2)CC1NS(C)(=O)=O,test_scaffolds
Cn1nc(Cc2cccs2)nc1-c1ccc2c(c1)OCO2,test_scaffolds
CC(C)C1CN(c2ccc(F)cn2)CC1NC(=O)CN1CCCC1=O,test_scaffolds
CC(C)(C)c1ncc(C(=O)NCCc2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1,test_scaffolds
Cc1nc(C2CC2)ncc1C(=O)N1CCCC(C)(c2ccccc2)C1,test_scaffolds
COc1cc(C(=O)N2CC(C)C(O)(C3CC3)C2)c2ccccc2n1,test_scaffolds
Cc1cc(C(=O)N2CCC(c3nc4c(C)cccc4[nH]3)CC2)cs1,test_scaffolds
Cc1ccc2[nH]c(-c3nc(-c4cccnn4)no3)cc2c1,test_scaffolds
Cc1n[nH]c(C)c1CCn1cc(C2CCOC(C)(C)C2)nn1,test_scaffolds
CC(C)c1cc(C(=O)N(C)Cc2cc(C(C)(C)C)n[nH]2)n(C)n1,test_scaffolds
Cc1oc(C(C)C)cc1C(=O)N1CCC(O)(C2CCOCC2)C(C)C1,test_scaffolds
Cn1cnc2cc(C(=O)NCC3COc4ccccc4C3)ccc21,test_scaffolds
CCn1nc(CC(C)C)cc1C(=O)NCc1nc(C)c(C)s1,test_scaffolds
c1cncc(-c2noc(CNc3ccncn3)n2)c1,test_scaffolds
CN(C(=O)N1CC2CCC(C1)N(CC1CCC1)C2=O)c1ccccc1,test_scaffolds
Cc1nc(CNC(=O)C2CCC(=O)N(C3CCCCCC3)C2)n[nH]1,test_scaffolds
CCN1CC2(CCC1=O)CCN(C(=O)CN(C)c1ccccc1)CC2,test_scaffolds
CC(=O)N1CCC2(CC1)CC(=O)N(Cc1cc(F)cc(F)c1)C2,test_scaffolds
Cc1c(Cl)cc(C(=O)N(C)CCc2cn[nH]c2)cc1Cl,test_scaffolds
C=CCN1CCC2(CCC1=O)CN(C(=O)Cn1cnnc1)CCN2C,test_scaffolds
COc1ccccc1-n1cc(C(=O)NC(C)Cc2cc(C)n[nH]2)cn1,test_scaffolds
Cc1nc2c(NCc3snnc3C(C)C)ncnc2o1,test_scaffolds
COCCc1nc(CNC(=O)C2CC(=O)N(C(C)(C)C)C2)no1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N(C)Cc3cc(C4CC4)[nH]n3)[nH]n2)s1,test_scaffolds
O=C(CCn1cncn1)N1CCC2(CCCN(CC3CC3)C2=O)C1,test_scaffolds
CCOC(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1,test_scaffolds
COCCC1(O)CCN(C(=O)C2(COC)CC2)CC1C,test_scaffolds
CCn1ccc(C(=O)N2CCCN(c3ccccc3C)CC2)cc1=O,test_scaffolds
CC(C)Cc1cc(C(=O)NCCc2nc3ccccc3n2C)n(C)n1,test_scaffolds
CC1(C)CN(c2ncnc3sccc23)CC1(C)O,test_scaffolds
O=C1CCCN1CCCNc1nccc(C(F)(F)F)n1,test_scaffolds
CC1CN(C(=O)c2cccc(N3CCNC3=O)c2)CC1(C)O,test_scaffolds
COc1ccc2c(c1)C(C(=O)NCCCn1cnnc1)CC(=O)N2,test_scaffolds
CC1(C)CN(C(=O)c2cc(C(F)(F)F)n[nH]2)CCC1(C)O,test_scaffolds
CN(C)C(=O)N1CCC2(CCC(=O)N(Cc3ccccn3)C2)CC1,test_scaffolds
O=C1CCCN1CCNc1ccnc(C(F)(F)F)n1,test_scaffolds
Cn1nnnc1SCCNC(=O)c1cccc(Cn2cccn2)c1,test_scaffolds
Cc1ccnc(CC(C)N(C)C(=O)c2c[nH]nc2C2CCCCC2)c1,test_scaffolds
CC(Oc1ccc2ccccc2c1)C(=O)N1CC(c2ccccn2)C1,test_scaffolds
CC(C)=CCCC1(C)CCC(=O)N(Cc2ncc[nH]2)C1,test_scaffolds
Cc1ccc(-n2ncc3c2CCCC3NS(C)(=O)=O)cc1C,test_scaffolds
COc1cc(Cl)cc(C(=O)N2CCC(O)(C3CC3)C(C)C2)c1,test_scaffolds
C=CCN1CC2(CCC1=O)CCN(S(=O)(=O)C(C)CC)CC2,test_scaffolds
Cc1ncc(C(=O)N(C)Cc2ccc(-c3ccccc3)cc2)c(=O)[nH]1,test_scaffolds
O=C(N1CCCCC1CCc1ccccc1)C1(Cn2cccn2)CC1,test_scaffolds
Cc1cc(C(=O)N(Cc2ccc3[nH]ccc3c2)C2CC2)c(=O)[nH]c1C,test_scaffolds
Cc1nn(C)cc1CNC(=O)c1ccc(-c2ccccc2Cl)o1,test_scaffolds
CCCN1CCCC2(CCN(c3nc(C)nc4ccsc34)C2)C1=O,test_scaffolds
CC1(C)CN(C(=O)c2cccc(-c3ncc[nH]3)c2)CC1(C)O,test_scaffolds
CC1CN(C(=O)c2cc(C(F)(F)F)nn2C)CCC1(C)O,test_scaffolds
Cc1cc(N)n(CC(=O)N2CCC3(CCCN(CC4CC4)C3=O)C2)n1,test_scaffolds
O=C(CO)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1,test_scaffolds
CCn1nc(C)c(CCNC(=O)c2cc(C)c(C)[nH]c2=O)c1C,test_scaffolds
CC(C)C1(O)CN(C(=O)c2ccc(C#CC(C)(C)O)o2)CC1C,test_scaffolds
Cc1cc(C)c2[nH]c(CNCC(O)c3ccccn3)cc(=O)c2c1,test_scaffolds
CN(CCc1cn[nH]c1)C(=O)c1ccc(-c2ccccc2Cl)o1,test_scaffolds
CC(C)c1ccc(C#N)c(N2CCC3(CCCN(C(C)C)C3=O)C2)n1,test_scaffolds
CCN1CC(C(=O)N2CCN(CCn3cccc3)CC2)CC1=O,test_scaffolds
CNC(=O)CC1C(=O)NCCN1Cc1cc(=O)c2cc(C)ccc2[nH]1,test_scaffolds
COCc1ccc(C(=O)N2CC3CCC2CN(c2cnccn2)C3)o1,test_scaffolds
Cc1cccc(-n2ncc3c2CCCC3NC(=O)NC(C)(C)C)c1C,test_scaffolds
Cc1cc(C)c(CNC(=O)C2CC(=O)N(C3CCCC3)C2)cn1,test_scaffolds
Cc1cc(C)c(CNC(=O)C2CCC(=O)N(C3CCCC3)C2)cn1,test_scaffolds
CC1CN(C(=O)CCCOCc2ccccc2)CCC1(C)O,test_scaffolds
Cc1ccc(-c2cc(C(=O)NCC3OCCc4ccccc43)[nH]n2)o1,test_scaffolds
CC(=O)N1CCN(C(=O)c2cc(CC(C)C)[nH]c(=O)n2)CC(O)C1,test_scaffolds
Cc1ccc(-c2noc(CCc3c(C)nc4ncnn4c3C)n2)nn1,test_scaffolds
CCCc1cc(C(=O)NC(CC)c2cn3cccnc3n2)[nH]n1,test_scaffolds
COC(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1,test_scaffolds
CC1CN(S(=O)(=O)N2CCCC2)CCC1(O)C1CCOCC1,test_scaffolds
CN1CCC2(CCC1=O)CN(C(=O)Cn1ccnn1)CCN2C,test_scaffolds
Cc1ccc2nc(C(=O)NCc3ccnc(C)c3)cn2c1,test_scaffolds
Cc1nc2c(N3CCN(Cc4csc(C)n4)CC3)ncnc2o1,test_scaffolds
Cc1ccccc1COC1CN(C(=O)c2sc(C(C)C)nc2C)C1,test_scaffolds
CCc1nc(CN2CCOCS2(=O)=O)cs1,test_scaffolds
NC(=O)CN1CC2(CCC1=O)CCN(C(=O)C1CC13CCCC3)CC2,test_scaffolds
COc1cccc(OCC(O)CNc2ncnc3cc(F)ccc23)c1,test_scaffolds
CCOC1COCC1NC(=O)c1cc2c(nc1OC)CCC2,test_scaffolds
Cc1ccc2nc(C(=O)N(C)Cc3nc4ccccc4s3)cn2c1,test_scaffolds
CC(NC(=O)c1sc2cccc(F)c2c1Cl)c1ncnn1C,test_scaffolds
NS(=O)(=O)c1ccc(F)c(C(=O)N2CC(c3ccccn3)C2)c1,test_scaffolds
O=C(NCc1coc(-c2ccccc2)n1)c1ccc(-c2cc[nH]n2)cc1,test_scaffolds
O=C(Cn1nnc(-c2ccc(F)cc2)n1)N1CCCC2(CCOC2)C1,test_scaffolds
Cc1cc(NCC2CCCCO2)nc(-c2ccccc2O)n1,test_scaffolds
Cc1cc(C)n(CC2(CNC(=O)c3cc(CC(C)C)no3)CC2)n1,test_scaffolds
CCn1nccc1C(=O)N1CCCC(CCCOC)C1,test_scaffolds
COc1ccc2[nH]c(CNC(=O)c3cc(=O)[nH]c4ccccc34)cc2c1,test_scaffolds
Cc1ccc2[nH]c(CN3CCCCC3c3nc(C)no3)cc(=O)c2c1,test_scaffolds
CC1CCc2sc(C(=O)N3CC(c4cccnc4)C3)cc2C1,test_scaffolds
N#Cc1ccc(OC2CCC(NC(=O)C3CCOC3)CC2)nc1,test_scaffolds
CC(C)(C)Oc1cccc(CCC(=O)Nc2ccc3c(c2)COC3)n1,test_scaffolds
O=C(CCC(=O)c1ccc(F)cc1F)Nc1ccc2c(c1)COC2,test_scaffolds
Cc1cc(S(N)(=O)=O)sc1C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
CSc1ccsc1C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
Cc1cc(OC(F)F)c(C(=O)Nc2ccc3c(c2)COC3)s1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)c1csc(-c2cccs2)n1,test_scaffolds
O=C(CCC(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)COC2,test_scaffolds
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc2c(c1)COC2,test_scaffolds
CC(C(=O)Nc1ccc2c(c1)COC2)n1nnc(-c2ccccc2)n1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
O=C(CCn1nnc2ccccc2c1=O)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(Cn1c(=O)cnc2ccccc21)Nc1ccc2c(c1)COC2,test_scaffolds
Cc1ccc(C(=O)CCC(=O)Nc2ccc3c(c2)COC3)cc1C,test_scaffolds
Cc1ccc(C(=O)Nc2ccc3c(c2)COC3)s1,test_scaffolds
CC(C)COC(=O)N1CCC(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
Cc1ccc(C)c(C(=O)CCC(=O)Nc2ccc3c(c2)COC3)c1,test_scaffolds
O=C(Cn1nnc2ccccc2c1=O)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(Cn1ncc2ccccc21)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(CCc1ccc2c(c1)OCCCO2)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)c1cnc(-c2ncccn2)s1,test_scaffolds
O=C(CCNS(=O)(=O)c1ccccc1)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)c1cc2c(s1)CCOC2,test_scaffolds
Cn1cc(-c2ncc(C(=O)Nc3ccc4c(c3)COC4)s2)cn1,test_scaffolds
Cc1cc(CCCC(=O)Nc2ccc3c(c2)COC3)c(C)s1,test_scaffolds
CC(C)c1ccsc1C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)COC3)s1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)c1ccnc2ccccc12,test_scaffolds
CC(CC(=O)c1cccc(F)c1)C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)c1sccc1Br,test_scaffolds
Cc1ccsc1C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
Cc1ccc(C(=O)CCC(=O)Nc2ccc3c(c2)COC3)cc1,test_scaffolds
CC1CC1C(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)COC3)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)c1ccc(N2CCNC2=O)cc1,test_scaffolds
CC1CCCC(OC(C)C(=O)Nc2ccc3c(c2)COC3)C1,test_scaffolds
CC(=O)NCc1ccc(C(=O)Nc2ccc3c(c2)COC3)s1,test_scaffolds
O=C(Cn1ccccc1=O)Nc1ccc2c(c1)COC2,test_scaffolds
CCn1nccc1C(=O)N1CCCC(c2nc3c(C)cccc3[nH]2)C1,test_scaffolds
O=C(Cc1c[nH]c2ncccc12)Nc1ccc2c(c1)COC2,test_scaffolds
Cc1nn(CC(=O)NCCCn2cnnc2)c(=O)c2ccccc12,test_scaffolds
CC(=O)c1cnc(NCc2csc(Cc3ccccc3)n2)nc1C,test_scaffolds
CN1CCN(C(=O)C2(CO)CC2)CC12CCNC(=O)CC2,test_scaffolds
CC1CN(C(=O)c2ccc3c(c2)CCCO3)CCC1(C)O,test_scaffolds
N#Cc1cccc(N2CC3CCC(C2)N(Cc2ccccn2)C3=O)n1,test_scaffolds
CC(NC(=O)C1CCCCC1)C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
Cc1cccc2c(=O)n(CC(=O)Nc3ccc4c(c3)COC4)cnc12,test_scaffolds
Cn1c(=O)[nH]cc(CC(=O)NCC2COc3ccccc3C2)c1=O,test_scaffolds
CC(C)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
O=C(Cn1cccc(C(F)(F)F)c1=O)Nc1ccc2c(c1)COC2,test_scaffolds
CCc1ccc(C(=O)CCC(=O)Nc2ccc3c(c2)COC3)cc1,test_scaffolds
COc1ccc2c(c1)CC(C(=O)NCCSc1nccn1C)CO2,test_scaffolds
COc1ccc(C(=O)CCC(=O)Nc2ccc3c(c2)COC3)cc1,test_scaffolds
CC1(C)CN(c2cc(C(=O)N3CCCC3)ccn2)CCC1(C)O,test_scaffolds
COCCN1CCCC2(CCN(C(=O)c3ccc(C#N)nc3)C2)C1=O,test_scaffolds
COc1ccsc1C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
Cn1nc(Cn2cncn2)nc1C1(c2ccc(Cl)cc2)CCC1,test_scaffolds
O=C(Cn1cc(Br)ccc1=O)Nc1ccc2c(c1)COC2,test_scaffolds
O=C1CCCN1Cc1ncnn1Cc1ccccc1,test_scaffolds
COc1cccc2c1OCC(C(=O)NCc1cc(CC(C)C)on1)C2,test_scaffolds
Nc1nc(CNC(=O)c2c[nH]nc2-c2cccc(F)c2)n[nH]1,test_scaffolds
Cc1nc(-c2cccs2)ccc1C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
CNC(=O)c1ccnc(N2CCC3(CCCNC3=O)C2)c1,test_scaffolds
O=C(CCn1c(=O)oc2ccccc21)Nc1ccc2c(c1)COC2,test_scaffolds
Cc1ccc(-c2cc(C(=O)NCCc3nnc(C)s3)[nH]n2)s1,test_scaffolds
CC(C(=O)Nc1ccc2c(c1)COC2)C1CCOCC1,test_scaffolds
COc1ccccc1-n1cc(C(=O)NCCc2cccnc2)cn1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)NCc1csc(N2CCCC2)n1,test_scaffolds
COc1ccc2nc(C)cc(C(=O)Nc3ccc4c(c3)COC4)c2c1,test_scaffolds
CC(CC(=O)c1ccccc1F)C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
COc1ccc(C(=O)CCC(=O)Nc2ccc3c(c2)COC3)cc1F,test_scaffolds
O=C(CCC(=O)c1ccc(F)c(F)c1)Nc1ccc2c(c1)COC2,test_scaffolds
CCc1ccc(-c2cn(Cc3nn(CC)c4ccccc34)nn2)nc1,test_scaffolds
N#Cc1ccsc1C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
CCN(Cc1ccc(C)o1)C(=O)c1c[nH]nc1-c1cccc(OC)c1,test_scaffolds
O=C(CC1CCCC1)NCC(=O)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(CCNC(=O)C1CCCCC1)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(Cc1coc(-c2cccs2)n1)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)c1sccc1SC(F)F,test_scaffolds
O=C(CCO)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,test_scaffolds
Cc1oc(-c2cccs2)nc1CC(=O)Nc1ccc2c(c1)COC2,test_scaffolds
COCCC1(O)CCN(C(=O)c2cc(C(F)(F)F)n[nH]2)CC1C,test_scaffolds
CCCn1ncc(C(=O)N2CCC2c2ccc(F)cc2)c1C,test_scaffolds
CS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
O=C(c1c[nH]nc1-c1cccc(F)c1)N1CCC1c1ccc(F)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)c1ccc(NC(=O)C2CC2)cc1,test_scaffolds
CC(=O)N1CCC(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
O=C(CCC(=O)c1ccccc1)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(C1CCC1)N1CC2CCC(C1)N(Cc1cnc[nH]1)C2,test_scaffolds
O=C(CC1CCOCC1)Nc1ccc2c(c1)COC2,test_scaffolds
CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
CCS(=O)(=O)N1CCC(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
Cc1nc(-c2cnn(C)c2)sc1C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(c2)COC3)c2ccc(F)cc2n1,test_scaffolds
CCc1cc(C(=O)Nc2ccc3c(c2)COC3)sc1C,test_scaffolds
O=C(Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)C1CC2CCC1C2,test_scaffolds
CCOc1ccc(C(=O)CCC(=O)Nc2ccc3c(c2)COC3)cc1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(CCC(=O)c1ccc(F)cc1)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(CN1C(=O)CCc2ccccc21)Nc1ccc2c(c1)COC2,test_scaffolds
CC(CC(=O)Nc1ccc2c(c1)COC2)C(=O)c1cccc(F)c1,test_scaffolds
O=C(CN1C(=O)CSc2ccccc21)Nc1ccc2c(c1)COC2,test_scaffolds
CC(C)(C)C1CCN(S(=O)(=O)NCCc2cccnc2)CC1,test_scaffolds
Cn1cnnc1CNS(=O)(=O)N1CCC(C(C)(C)C)CC1,test_scaffolds
CC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
COCC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
COCCC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
COCCCC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
NC(=O)NCC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
CC1CCC(C(=O)NC2CCCC2c2ccccc2C(F)(F)F)O1,test_scaffolds
O=C(NC1CCCC1c1ccccc1C(F)(F)F)C1CCCO1,test_scaffolds
NC(=O)NCCC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
CC(NC(N)=O)C(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
CC(=O)NC(C)C(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
Cc1ccc(NC(=O)C2CCN(Cc3cncs3)CC2)nc1,test_scaffolds
O=C(NC1CCCC1c1ccccc1C(F)(F)F)C1CCOC1,test_scaffolds
CN(CC(=O)NC1CCCC1c1ccccc1C(F)(F)F)C(N)=O,test_scaffolds
CC(C)c1nnnn1CC(=O)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(Cn1cnnn1)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(c1cc(-c2ccco2)[nH]n1)N1CCc2cc(F)ccc2C1,test_scaffolds
CC(c1cccc(F)c1)N1CCN(CC(C#N)CCC#N)CC1,test_scaffolds
O=C1N(CCO)CCCC12CCN(c1nc3ccccc3s1)C2,test_scaffolds
Cc1cc(N)n(CC(=O)N2CCCC(C)(c3ccccc3)C2)n1,test_scaffolds
Cc1nc(N2CCC(O)(c3ccc(F)cc3)CC2)c2nc(C)oc2n1,test_scaffolds
COC(=O)c1cccc(-c2nc3ccccc3[nH]2)n1,test_scaffolds
CCOC(=O)c1ccc2cc(C(=O)OCC)[nH]c2n1,test_scaffolds
CCOC(=O)Cc1cn(C(=O)OC(C)(C)C)c2sccc12,test_scaffolds
COC(=O)c1cc(F)ccc1OCc1nccn1C,test_scaffolds
CC1CN(C(=O)CCCN2CCOCC2)CC1(O)C1CC1,test_scaffolds
Cc1nc(CCNC(=O)c2cccc(-n3cnnc3)c2)nc2c1CCC2,test_scaffolds
Nn1c(-c2cccc(F)c2)nc2ccccc2c1=O,test_scaffolds
Cc1ccccc1-c1nc2ccccc2c(=O)n1N,test_scaffolds
Nn1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc2c1=O,test_scaffolds
CN(C)c1ccc(-c2nc3ccccc3c(=O)n2N)cc1,test_scaffolds
CC(C)(C)OC(=O)N1CC(=O)N(Cc2ccccc2)C(CO)C1,test_scaffolds
COCCn1cnnc1CNC(=O)C1CCC(=O)N(C2CCCC2)C1,test_scaffolds
COC(=O)c1c(C(F)(F)F)nc2ccc(F)cc2c1Cl,test_scaffolds
CCOC(=O)c1cnc2cc(Br)ccc2c1,test_scaffolds
CCOC(=O)c1cnc2ccc(Br)cc2c1,test_scaffolds
CCOC(=O)c1cnc2c(Br)cccc2c1,test_scaffolds
CCOC(=O)c1cnc2cccc(Br)c2c1,test_scaffolds
CSc1ncc2c(=O)n(-c3ccccc3Cl)c3nnnn3c2n1,test_scaffolds
CC(=O)c1ccnc2cc(Br)ccc12,test_scaffolds
CCOC(=O)c1ccc2nccc(Br)c2c1,test_scaffolds
COC(=O)c1cccc2c(Br)ccnc12,test_scaffolds
O=C(NCCc1ccccc1)N1CCC2(CC1)OCCCC2O,test_scaffolds
Cc1cccc2cc(C(=O)N3CCC4(CCCN(C)C4=O)C3)n(C)c12,test_scaffolds
Cc1cc(=O)[nH]c(NCCNC(=O)c2cc(-c3cccn3C)n[nH]2)n1,test_scaffolds
CC(C)Cc1cc(C(=O)NCCn2cccc2)on1,test_scaffolds
Cc1nc(CNC(=O)CC2CCc3ccccc32)nc2c1CCCC2,test_scaffolds
Cn1ccnc1C(NC(=O)Cn1ncc2ccccc2c1=O)C1CC1,test_scaffolds
Cc1ccc(OCCc2cc(N(C)C)ncn2)c(C)c1,test_scaffolds
CCn1nc(CC(C)C)cc1C(=O)NCCc1nc(C)cs1,test_scaffolds
CC1CN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1(O)C1CCC1,test_scaffolds
O=C(Nc1cccc(F)c1)N1CC2CCC(C1)N(CC1CCC1)C2=O,test_scaffolds
CCCn1ncc(C(=O)N2CCCN(c3ccccc3C)CC2)c1C,test_scaffolds
Cc1nnc(-c2ccccc2CC2CCCCO2)s1,test_scaffolds
COCc1noc(CNC(=O)c2ccc(-c3cc[nH]n3)cc2)n1,test_scaffolds
CC(C)=CCN1CC2(CCN(C(=O)c3cc(C)n[nH]3)CC2)CC1=O,test_scaffolds
CN1CCC2(CCC1=O)CN(C(=O)CCCn1cccn1)CCN2C,test_scaffolds
Cn1nnnc1SCCNC(=O)c1cc(-c2ccc(O)cc2)n[nH]1,test_scaffolds
CC(C)(C)OC(=O)NCc1noc(-c2ccc(C(F)(F)F)cn2)n1,test_scaffolds
COc1coc(C(=O)N2CCC3(CCCN(C(C)C)C3=O)C2)cc1=O,test_scaffolds
Cc1nonc1C(=O)N1CC(CO)C(CN2CCOCC2)C1,test_scaffolds
CN(Cc1ccc2nonc2c1)C(=O)c1ccc(C2CCCO2)s1,test_scaffolds
c1c(C2CCOC2)nnn1Cc1cn2c(n1)SCC2,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)NC1CCc2[nH]ncc2C1,test_scaffolds
CC1(C)Cc2c(cnn2-c2ccccc2)C(Nc2ccnc(N)n2)C1,test_scaffolds
CN(C)c1nc(N)nc(CNC(=O)c2ccc(C3CCCO3)s2)n1,test_scaffolds
Cc1cccc(-n2ncc3c2CCCC3NS(C)(=O)=O)c1C,test_scaffolds
CCOC(=O)c1sc2ncccc2c1Br,test_scaffolds
CC1(CNC(=O)NCC(C)(C)c2ccncc2)CCC1,test_scaffolds
Cn1cnc(CNC(=O)NC2CCN(c3cccc(Cl)c3)C2)n1,test_scaffolds
CC(C)C(CNC(=O)NCC(C)(C)c1ccncc1)c1cccnc1,test_scaffolds
CC(C)(CNC(=O)NC1CCCn2ncnc21)c1ccncc1,test_scaffolds
CCC1(CNC(=O)NCC(C)(C)c2ccncc2)CCC1,test_scaffolds
COC(=O)c1ccc(CN(C)C(C)c2ccccn2)s1,test_scaffolds
Cc1noc(CNC(=O)NCC(C)(C)c2ccncc2)n1,test_scaffolds
Cc1noc(CNC(=O)N2CCc3cc(F)ccc3C2)n1,test_scaffolds
CCOc1ccc(C2=CCN(C(=O)NCc3nc(C)no3)CC2)cc1,test_scaffolds
CC(C)(CNC(=O)NC1CCN(CC(F)(F)F)C1)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)NCc1nccn1C(F)F)c1ccncc1,test_scaffolds
CC(c1ccccn1)N(C)Cc1nc(N)nc(N)n1,test_scaffolds
CC(C)(CNC(=O)NC1C=CC(CO)C1)c1ccncc1,test_scaffolds
CC(c1ccccn1)N(C)Cc1nc2c(F)cccc2[nH]1,test_scaffolds
COCCN1CCN(C(=O)NCCCc2c(C)noc2C)CC1=O,test_scaffolds
CC(c1ccccn1)N(C)Cc1csc(N(C)C2CC2)n1,test_scaffolds
CC(COC1CCOC1)NC(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC1(CNC(=O)N2CCc3cc(F)ccc3C2)CCCO1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)NCC(C)(C)c1ccncc1,test_scaffolds
COCCN1CCN(C(=O)NC(C)c2ccc(C)c(F)c2)CC1=O,test_scaffolds
COc1ccccc1N1CCC(NC(=O)NCc2ncn(C)n2)C1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)NC2C=CCCC2)c1,test_scaffolds
CCCC1(CNC(=O)NCC(C)(C)c2ccncc2)CCC1,test_scaffolds
NC(=O)C1CCC(CNC(=O)N2CCc3cc(F)ccc3C2)O1,test_scaffolds
CN1C(=O)CC(NC(=O)NC2CC=CC2)C1c1ccc(Cl)cc1,test_scaffolds
CCNC(=O)N1CCC(NC(=O)NCC(C)(C)c2ccncc2)C1,test_scaffolds
CC(=O)N1CCC(NC(=O)NCC(C)(C)c2ccncc2)C1,test_scaffolds
CC(C)(CNC(=O)NC1CCCC2OCCC12)c1ccncc1,test_scaffolds
CCC(=O)N1CCC(NC(=O)NCC(C)(C)c2ccncc2)C1,test_scaffolds
COCCN1CCN(C(=O)NCCc2cnn(C)c2C)CC1=O,test_scaffolds
CC(C)(CNC(=O)NC1CCc2[nH]ncc2C1)c1ccncc1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)NC2CCc3[nH]ncc3C2)c1,test_scaffolds
CC1CN(C(=O)CCc2ccncc2)CC1(O)C1CCC1,test_scaffolds
CC(C)c1nccc(C(=O)N2CC(CO)C(CN3CCOCC3)C2)n1,test_scaffolds
CCn1nc(CC(C)C)cc1C(=O)N1CCCC(C(N)=O)C1,test_scaffolds
CN(CC1(CO)CCC1)C(=O)C(c1ccccc1F)N(C)C,test_scaffolds
COCCN1CCCC2(CCN(c3nc(C)ccc3C#N)C2)C1=O,test_scaffolds
Cc1ccccc1N1CCN(Cc2nnc(C(C)C)o2)CC1=O,test_scaffolds
Cc1csc(CCNC(=O)c2cc(CC(C)C)nn2C)n1,test_scaffolds
CN1CCN(C(=O)c2cccc(-n3cnnc3)c2)C(c2ccccc2)C1,test_scaffolds
Cc1ccnc(CN2CC(C)(c3ccccc3)CCC2=O)c1,test_scaffolds
COCCN1C(=O)C2CCC1CN(C(=O)c1ccn(C)n1)C2,test_scaffolds
Cc1cccnc1C(NCc1cc(=O)c2cc(F)ccc2[nH]1)C1CC1,test_scaffolds
NC(=O)COc1cccc(C(=O)N2CCC3(CC2)OCCCC3O)c1,test_scaffolds
N#CCCC(NC(=O)N1CCc2cc(F)ccc2C1)c1ccccc1,test_scaffolds
COCCN1CCN(C(=O)NC(CCC#N)c2ccccc2)CC1=O,test_scaffolds
COCc1cc(NC(Cn2cccn2)c2ccccc2)ncn1,test_scaffolds
COCCN1CCCC2(CCN(c3ncccc3Cl)C2)C1=O,test_scaffolds
CC(C)(CNC(=O)NCCC1=CCCC1)c1ccncc1,test_scaffolds
Cn1cnc(CNC(=O)NCCOCc2ccc(Cl)cc2)n1,test_scaffolds
O=C(NCCC1=CCOCC1)N1CCc2cc(F)ccc2C1,test_scaffolds
Cn1cnc(CNC(=O)NC2C3CCOC3C23CCCC3)n1,test_scaffolds
CCc1nn(C)c(CC)c1CNC(=O)N1CCc2cc(F)ccc2C1,test_scaffolds
CC(NC(=O)NCC(C)(C)c1ccncc1)C1CCC1,test_scaffolds
CCC(NC(=O)N1CCc2cc(F)ccc2C1)C1CCCO1,test_scaffolds
CN1C(=O)CC(NC(=O)NCc2ncn(C)n2)C1c1ccc(F)cc1,test_scaffolds
Cc1c(CNC(=O)N2CCc3cc(F)ccc3C2)cnn1C,test_scaffolds
CC(C)COc1ncc(CNC(=O)NC2CCOC2C)cc1Cl,test_scaffolds
COCCN1CCN(C(=O)NC(C)c2cccc(F)c2F)CC1=O,test_scaffolds
Cc1cc(CNC(C2CCCC2)C(F)(F)F)no1,test_scaffolds
COCCC1(CO)CCCN(C(=O)COc2ccc(Cl)cc2)C1,test_scaffolds
CCc1cc(C(=O)N2CCC3(CC2)OCCCC3O)n(C)n1,test_scaffolds
COCCC1(CO)CCCN(C(=O)CC2CCCC2)C1,test_scaffolds
NS(=O)(=O)c1ccc(F)c(C(=O)NCCSc2ncn[nH]2)c1,test_scaffolds
COc1cccc(OCCCc2ccc(C(=O)N(C)C)cc2)c1,test_scaffolds
CN1CCCC2(CCN(c3ccc(Cl)cn3)C2)C1=O,test_scaffolds
CCN1CC2(CCC1=O)CCN(C(=O)c1cc(Cl)cn1C)CC2,test_scaffolds
CCN(CCn1cccn1)C(=O)c1c(C)cc(C)[nH]c1=O,test_scaffolds
Cc1nc(NCc2ccccc2-n2cccn2)c2nc(C)oc2n1,test_scaffolds
Cc1noc(C)c1CN1C(=O)C2CCC1CN(Cc1cccnc1)C2,test_scaffolds
Cc1cc(C)c(C(=O)NCc2nc(Cc3cccs3)no2)c(=O)[nH]1,test_scaffolds
COCc1cc(N(C)Cc2nc(-c3cccnc3)no2)ncn1,test_scaffolds
Cc1cc(C)c(C(=O)N2CCC(Nc3ncccn3)CC2)c(=O)[nH]1,test_scaffolds
Cc1noc(C)c1CN1CC2(CCN(Cc3cnc[nH]3)CC2)CC1=O,test_scaffolds
O=C(c1ncc(F)cc1F)N1CCN(CCOc2ccccc2)CC1,test_scaffolds
Cc1cccc2[nH]c(C3CCN(C(=O)c4ccn(C)n4)CC3)nc12,test_scaffolds
CCOCCn1nc(C)cc1C(=O)N1CCC(C)(O)C(C)C1,test_scaffolds
CC(=O)NC1CN(S(=O)(=O)c2ccc(C)c(F)c2)CC1C(C)C,test_scaffolds
CCN1CC(C(=O)N2CCN(c3cc(C)nc(N)n3)CC2)CCC1=O,test_scaffolds
COCC(c1ccccn1)n1cc(-c2ccc(F)c(Cl)c2)nn1,test_scaffolds
C=CCc1c(C)nc(N)nc1N1CCCC(OCc2ccccn2)C1,test_scaffolds
CN(Cc1cccc(-n2cccn2)c1)c1ccnc(C(F)(F)F)n1,test_scaffolds
CC1CN(c2cc(C(=O)N3CCOCC3)ccn2)CC1(O)C1CCC1,test_scaffolds
Cc1cc(C)c2[nH]c(CNCC3(C)COC3)cc(=O)c2c1,test_scaffolds
Cn1cccc1-c1cc(C(=O)NCc2ccc(-n3cccn3)cc2)[nH]n1,test_scaffolds
O=C(c1cc2c(s1)CCCC2)N1CCC2(CC1)OCCCC2O,test_scaffolds
CN(C)C(C(=O)NCc1ccc(CO)cc1)c1ccccc1F,test_scaffolds
O=C(C1CCCN1C(=O)C1(c2ccc(F)cc2)CC1)N1CCOCC1,test_scaffolds
CCc1ncc(C(=O)N2CCN(C)CC2c2ccccc2)cn1,test_scaffolds
CCOc1ccc(C)cc1S(=O)(=O)N1CC(C)C(C)(O)C1,test_scaffolds
Cc1ccc(-n2ncc3c2CC(C)(C)CC3NC(=O)NC(C)C)cc1,test_scaffolds
O=C(CCc1cccc(Cl)c1)N1CCC2(CCCNC2=O)C1,test_scaffolds
COc1cccc2c1OCC(C(=O)NCc1cn3ccsc3n1)C2,test_scaffolds
C=CCC1(CO)CCCN(C(=O)c2cc(C(C)C)n[nH]2)C1,test_scaffolds
c1n[nH]c(SCCn2cc(-c3ccc(-c4cc[nH]n4)o3)nn2)n1,test_scaffolds
CCCc1cc(C(=O)N2CC(c3cccnc3)C2)[nH]n1,test_scaffolds
O=S(=O)(N1CCCCC1)N1CCCN(c2ccncn2)CC1,test_scaffolds
C=CCN1CC2(CCC1=O)CCN(C(=O)C(O)C(C)C)CC2,test_scaffolds
CC1CN(C(=O)Cc2cc(F)cc(Cl)c2)CC1(O)C1CC1,test_scaffolds
CCn1nc(CC(C)C)cc1C(=O)NCC1(O)CCCCC1,test_scaffolds
Cc1nc2c(NCc3ccc(-c4ccc(F)cc4)o3)ncnc2o1,test_scaffolds
CCNC(=O)CN1CCN(C(=O)c2ccnc(OC)c2)CC1,test_scaffolds
CC(C)=CCC1(CO)CCCN(C(=O)Cc2ccccn2)C1,test_scaffolds
CCn1cncc1CNS(=O)(=O)c1ccc(C(=O)NC2CC2)cc1,test_scaffolds
Cc1nnc(SCCNc2cc(C3CC3)ncn2)s1,test_scaffolds
COCc1nc(CNC(=O)c2oc3cc(C)ccc3c2C)no1,test_scaffolds
O=C1CC(C(=O)NCCN2CCOC2=O)c2cc(F)ccc2N1,test_scaffolds
CCCn1cnnc1Cn1cc(C2CCOC2)nn1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCC3(CCCN(CCO)C3=O)C2)cn1,test_scaffolds
Cc1oc(C(C)C)cc1C(=O)N1CCC(CCN2CCCC2=O)CC1,test_scaffolds
O=C(c1ccccn1)N1CCC(Nc2ccc(OC(F)F)cn2)C1,test_scaffolds
Cc1ncc(C(=O)N2CCCCC2CCc2ccccc2)s1,test_scaffolds
COc1ccc2c(c1)OCC(C(=O)NCCSc1nccn1C)C2,test_scaffolds
N#Cc1ccccc1CN1Cc2ccccc2C(O)C1,test_scaffolds
CCC(NC(=O)c1cc(C(C)C)nn1CC)c1ccnn1C,test_scaffolds
COCCC1(CO)CCCN(C(=O)c2cc(C)nc(C)n2)C1,test_scaffolds
Cc1ccnc(Cn2cc(-c3ccc(C#CCCO)cc3)nn2)c1,test_scaffolds
CCCN1CCCC2(CCN(c3nc(C(C)C)ccc3C#N)C2)C1=O,test_scaffolds
CC1(c2ccccc2)CCC(=O)N(Cc2cc(C3CC3)[nH]n2)C1,test_scaffolds
Cc1cccc(CN2CC(C)(c3ccccc3)CCC2=O)n1,test_scaffolds
CC1CN(C(=O)COCc2ccccc2)CC1(O)C1CCC1,test_scaffolds
CCCn1cnnc1CN(C)C(=O)c1[nH]c2c(C)ccc(C)c2c1C,test_scaffolds
O=C(NCC1=CCCCC1)c1cnc(Nc2ccccc2)nc1,test_scaffolds
CCN(Cc1noc(C)n1)Cc1cc(=O)c2cc(C)ccc2[nH]1,test_scaffolds
CC1=C(c2ccccc2)C1C(=O)N1CCN(CCn2cncn2)CC1,test_scaffolds
C=CCC1(CO)CCCN(C(=O)c2ccc(OC)o2)C1,test_scaffolds
Cc1cc(CC(=O)N2CCCC3(CCOC3)C2)on1,test_scaffolds
Cc1ccccc1COC1CN(C(=O)C2CC(=O)N(C(C)(C)C)C2)C1,test_scaffolds
COc1nccc(N2CCC3(CCC(=O)N(CCO)C3)CC2)c1C#N,test_scaffolds
CCc1cc(CC2CCCO2)nc(N2CCCC2)n1,test_scaffolds
Cc1cc2cc(C(=O)N(C)Cc3cc(C4CC4)[nH]n3)ccc2o1,test_scaffolds
CCCC1(CO)CCCN(C(=O)c2cc(-c3ccccn3)n[nH]2)C1,test_scaffolds
CC1CN(C(=O)Cn2cnnc2)CC1(O)C1CCC1,test_scaffolds
COc1cccc(OCCc2nc3c(cc2C(N)=O)CCC3)c1,test_scaffolds
CN(C)C(=O)N1CC2CCC(C1)N(C(=O)Cc1ccncc1)C2,test_scaffolds
Clc1cccc(-c2cn(Cc3ccccn3)nn2)c1Cl,test_scaffolds
CC1CN(C(=O)CCN2CCCCCC2=O)CCC1(C)O,test_scaffolds
CS(=O)(=O)NC1CN(C(=O)C2(c3ccccc3)CC2)CC1C1CC1,test_scaffolds
CCC1(CO)CCCN(c2ccc(Cn3nc(C)cc3C)cn2)C1,test_scaffolds
O=C1N(CCO)CCCC12CCN(c1ncccc1Cl)C2,test_scaffolds
OC1CN(c2nnc(-c3ccccc3)s2)Cc2ccccc21,test_scaffolds
COCCC1(CO)CCCN(C(=O)COc2cccc(F)c2)C1,test_scaffolds
Cc1cc(C)c(C(=O)N(C)Cc2n[nH]c3c2CCCC3)c(=O)[nH]1,test_scaffolds
Cc1cccc(-c2ncc(-c3cn(CCCCCO)nn3)cn2)c1,test_scaffolds
Cc1cc(C)n(CCNC(=O)c2cc3c(s2)CCC(C)C3)c(=O)n1,test_scaffolds
Cc1nnc(CCNC(=O)c2sc(C(C)C)nc2C)s1,test_scaffolds
CN1CCC(=O)Nc2cc(C(=O)OCCC(F)(F)F)ccc21,test_scaffolds
CCCc1nc(C(=O)N2CCCC(C(=O)c3ccccn3)C2)cs1,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)NCCCOc1cccnc1,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)N1CCC2(CC1)COC(=O)O2,test_scaffolds
CC(C)c1cc(C(=O)N(C)Cc2cccc3cnccc23)on1,test_scaffolds
CCCS(=O)(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1,test_scaffolds
CC(C)c1nnsc1Cn1cc(C2CCOC2)nn1,test_scaffolds
CCC(C(=O)NCCCc1nc(C)c(C)s1)n1cccn1,test_scaffolds
Oc1ccc(Cc2ncnn2CCc2ccccc2)cc1,test_scaffolds
O=C(Cn1ncc2ccccc2c1=O)NCC1OCCc2ccccc21,test_scaffolds
Cn1c(Cn2cccn2)nnc1C1CCCN(C(=O)c2ccoc2)C1,test_scaffolds
CC1CN(c2cncc(C(=O)N3CCCCC3)n2)CCC1(C)O,test_scaffolds
CCn1c(Cn2ccnc2)nnc1C1CCN(c2ncccn2)CC1,test_scaffolds
CC(Cc1ccc2c(c1)OCO2)c1cn(CCCCO)nn1,test_scaffolds
COc1cccc(-c2n[nH]cc2C(=O)NCc2ccc3nonc3c2)c1,test_scaffolds
CC(C)c1noc(CN2CCN(c3ccccc3Cl)C(=O)C2)n1,test_scaffolds
Cc1nc(N2CCC3(CCCN(CCO)C3=O)C2)c2sccc2n1,test_scaffolds
COc1ccc(N2CCN(C(=O)c3ccccc3C#N)C(C)C2=O)cc1,test_scaffolds
CC1(C)Cc2c(cnn2-c2ccccc2)C(NC(=O)NC(C)(C)C)C1,test_scaffolds
CCN(Cc1cnn(CC)c1)C(=O)C(c1ccccc1F)N(C)C,test_scaffolds
O=C(CO)N1CCC2(CC1)CC(=O)N(Cc1ccc(F)c(F)c1)C2,test_scaffolds
CCC(NC(=O)c1cc2c(nc1OC)CCC2)c1ccnn1C,test_scaffolds
Cc1cc(C(F)(F)F)nc(CNC(=O)c2cn3ccsc3n2)n1,test_scaffolds
Fc1cccc(F)c1-c1nc(CNc2ncccn2)no1,test_scaffolds
O=C(c1[nH]nc2c1CCCC2)N1CC(O)CC1c1cc(F)ccc1F,test_scaffolds
COc1ccccc1C(=O)N1CC(O)CC1c1cc(F)ccc1F,test_scaffolds
O=C(c1cccc2cn[nH]c12)N1CC(O)CC1c1cc(F)ccc1F,test_scaffolds
CNc1nc(C(=O)N2CC(NC(=O)N(C)C)C(C(C)C)C2)cs1,test_scaffolds
O=C1CCC2(CCOC2)CN1CCc1nc2c(s1)CCCC2,test_scaffolds
Cc1nnc(CNC(=O)c2ccc(S(=O)(=O)NCCO)cc2)o1,test_scaffolds
CC(c1nncn1C)n1cc(-c2ccccc2Cn2cccn2)nn1,test_scaffolds
COc1cc(C(=O)NC(C)c2cnn(-c3ccccc3)c2C)ccn1,test_scaffolds
CC(C)Cc1cc(C(=O)NCc2nnc3n2CCCCC3)on1,test_scaffolds
CCCn1ncc(C(=O)NCCn2cccc2)c1C,test_scaffolds
CCCNC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1,test_scaffolds
CC1(C)CN(C(=O)c2ccccc2N2CCOCC2)CC1(C)O,test_scaffolds
COc1ccccc1OCCCc1cccc(F)c1C(N)=O,test_scaffolds
CN1C(=O)CC(NC(=O)c2ccnnc2)C1c1ccc(Cl)cc1,test_scaffolds
OC1CN(c2ncccn2)CC1N1CCOCC1,test_scaffolds
COCCN1CCCC2(CCN(c3ncnc4ccsc34)C2)C1=O,test_scaffolds
CCc1nnc(CNC(=O)c2cc(S(N)(=O)=O)ccc2F)s1,test_scaffolds
CC1CN(C(=O)Cc2ccccc2C(F)(F)F)CC1(O)C1CC1,test_scaffolds
COc1nccnc1CC1COc2ccccc2C1,test_scaffolds
COCCN1CCCC2(CCN(c3nc(C)cc(C)c3C#N)C2)C1=O,test_scaffolds
CN1C(=O)CC(NC(=O)CCc2nc[nH]n2)C1c1ccc(Cl)cc1,test_scaffolds
COC1CCCN(Cc2cc(C(N)=O)cs2)C1,test_scaffolds
Cn1cnc(CNC(=O)NC2CCN(c3c(F)cccc3F)C2)n1,test_scaffolds
CC(C)CCOC1CCN(C(=O)NCc2ncn(C)n2)C1,test_scaffolds
Cn1cnc(CNC(=O)N2CC3CCCCC3C2)n1,test_scaffolds
CCCC(C)C1CCCN1C(=O)NCc1ncn(C)n1,test_scaffolds
CC(C)COC1CCN(C(=O)NCc2ncn(C)n2)C1,test_scaffolds
Cn1cnc(CNC(=O)N2CCCC3(CCCCCC3)C2)n1,test_scaffolds
Cn1cnc(CNC(=O)N2CCC3(CCCC3)C2)n1,test_scaffolds
CN(Cc1cc2ccccc2o1)C(=O)NCc1ncn(C)n1,test_scaffolds
CN(Cc1cc(Br)cn1C)C(=O)NCc1ncn(C)n1,test_scaffolds
CCOC(=O)C1(C)CCN(C(=O)NCc2ncn(C)n2)C1,test_scaffolds
CC(C)CCC1CCCN1C(=O)NCc1ncn(C)n1,test_scaffolds
Cn1cnc(CNC(=O)N2CCC(C(F)(F)F)(C(F)(F)F)C2)n1,test_scaffolds
Cn1cnc(CNC(=O)NCC2(Sc3ccccc3)CC2)n1,test_scaffolds
Cn1cnc(CNC(=O)N2CCN(C(=O)c3ccccc3F)CC2)n1,test_scaffolds
Cn1cnc(CNC(=O)N2CCN(Cc3cccs3)CC2)n1,test_scaffolds
O=C(c1ccc(F)c(F)c1)N1CC(O)CC1c1cc(F)ccc1F,test_scaffolds
O=C(CCC1CCCO1)N1CC(O)CC1c1cc(F)ccc1F,test_scaffolds
COc1ccsc1C(=O)N1CC(O)CC1c1cc(F)ccc1F,test_scaffolds
COCCN1CCCC2(CCN(c3cccc(C#N)n3)C2)C1=O,test_scaffolds
CCc1nc(C)sc1C(=O)N1CCCC1c1nc(C(C)C)no1,test_scaffolds
O=C(c1ccc(-c2cc[nH]n2)cc1)N1CCN(Cc2ccco2)CC1,test_scaffolds
CCCn1cc(CNC(=O)c2c[nH]nc2-c2cccc(OC)c2)cn1,test_scaffolds
Cc1noc2ncnc(NCCS(=O)(=O)c3ccc(F)cc3)c12,test_scaffolds
CC(C)=CCCC1(C)CCC(=O)N(Cc2ccon2)C1,test_scaffolds
O=C1NCCCC12CCN(c1ncc(Cl)cc1C(F)(F)F)C2,test_scaffolds
OC1CCCCC1N1CCN(c2ncnc3cc(F)ccc23)CC1,test_scaffolds
O=C1CCC2(CCOC2)CN1Cc1n[nH]c2c1CCC2,test_scaffolds
Cc1ccc2c(C)c(C(=O)N3CCC(N4CCOC4=O)CC3)oc2c1,test_scaffolds
CC(C)Cc1cc(C(=O)NCCc2nc3ccc(F)cc3[nH]2)on1,test_scaffolds
CCc1nnc(N2CCCC(c3ccccc3)CC2)o1,test_scaffolds
CN1CCCC2(CCN(C(=O)N3CCOCC3)C2)C1=O,test_scaffolds
Cc1nc(C(C)N(C)C(=O)C2CCN(C(=O)C3CC3)CC2)c(C)s1,test_scaffolds
Cc1cc(C)c(C(=O)NCc2noc(Cc3ccccc3)n2)c(=O)[nH]1,test_scaffolds
O=c1[nH]ccc2ccc(CCOc3ccccc3)cc12,test_scaffolds
COCc1cccc(C(=O)NCC2COc3cc(OC)ccc3C2)n1,test_scaffolds
CCCc1nc(C(=O)NC2CCOCC2)cs1,test_scaffolds
COCCC1(O)CCN(C(=O)COc2ccc(Cl)cc2)CC1C,test_scaffolds
O=C1CCC2(CCOC2)CN1CCCc1ccc(Cl)cc1,test_scaffolds
COCCN1CCCC2(CCN(c3ccc(F)cn3)C2)C1=O,test_scaffolds
CC(C)c1noc(C2CCCN2C(=O)CN2CCc3ccccc32)n1,test_scaffolds
CCc1oc(C(=O)N2CCOCC2C(N)=O)cc1C,test_scaffolds
Cn1cnc(CNC(=O)NCC#Cc2cccc(C(F)(F)F)c2)n1,test_scaffolds
CN(CCOCc1ccccc1)C(=O)NCc1ncn(C)n1,test_scaffolds
CN(Cc1cc(Cl)cn1C)C(=O)NCc1ncn(C)n1,test_scaffolds
Cn1cnc(CNC(=O)NCCc2ccn(-c3ccc(F)cc3)n2)n1,test_scaffolds
Cn1cnc(CNC(=O)N2CCCC2COc2ccccc2)n1,test_scaffolds
CCN(C(=O)NCc1ncn(C)n1)C(C)c1cc2ccccc2o1,test_scaffolds
CN(Cc1csc2ccccc12)C(=O)NCc1ncn(C)n1,test_scaffolds
CCc1ccc(CN2CCN(C(=O)NCc3ncn(C)n3)CC2)s1,test_scaffolds
Cn1cnc(CNC(=O)NCCc2cc3ccccc3o2)n1,test_scaffolds
CCCN(C(=O)NCc1ncn(C)n1)C(C)c1cc2ccccc2o1,test_scaffolds
Cn1cnc(CNC(=O)NC2CCSc3ccc(Cl)cc32)n1,test_scaffolds
Cc1csc(C(NC(=O)NCc2ncn(C)n2)C2CC2)n1,test_scaffolds
Cc1cnc(C(NC(=O)NCc2ncn(C)n2)C2CC2)s1,test_scaffolds
CC(C)CC1CCN(C(=O)NCc2ncn(C)n2)C1,test_scaffolds
CC(C)CC1CCCN1C(=O)NCc1ncn(C)n1,test_scaffolds
Cn1cnc(CNC(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)n1,test_scaffolds
Cn1cnc(CNC(=O)NC(Cc2ccccc2)C2CCCC2)n1,test_scaffolds
Cn1cnc(CNC(=O)N2CCC(OC3CCCCC3)CC2)n1,test_scaffolds
CC(NC(=O)NCc1ncn(C)n1)C(=O)NCc1ccccc1,test_scaffolds
Cc1ccc(-c2n[nH]cc2CN(CC(=O)N(C)C)CC(F)(F)F)o1,test_scaffolds
CN(C)C(=O)CN(Cc1cnc(C2CCCC2)s1)CC(F)(F)F,test_scaffolds
CC(c1cc2ccccc2o1)N(C)C(=O)NCc1ncn(C)n1,test_scaffolds
CCC(CC)C1CCN(C(=O)NCc2ncn(C)n2)C1,test_scaffolds
Cc1cc(NC(=O)C(C)NC(N)=O)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)CNC(=O)C(C)(C)C)c2ncccc2c1,test_scaffolds
COc1ncccc1C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cn1cnc(CNC(=O)N2CCCC(c3nc4ccccc4o3)C2)n1,test_scaffolds
CCOc1ccc(C(=O)Nc2cc(C)cc3cccnc23)cn1,test_scaffolds
Cc1cc(NC(=O)CN(C)S(C)(=O)=O)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)COCC(F)(F)F)c2ncccc2c1,test_scaffolds
CCCCCOCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
C=CCCOC(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CC(=O)N1c2ccccc2CC1C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCOCCOCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)c2csc(-c3ccoc3)n2)c2ncccc2c1,test_scaffolds
C=CCOCCCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
N#Cc1ccccc1N1CCCN(Cc2cncs2)CC1,test_scaffolds
Cc1cc(NC(=O)c2cnn(Cc3ccccc3)c2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)CCC(=O)N2CCOCC2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)CCNC(N)=O)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)C(C)Oc2ccc(C#N)cc2)c2ncccc2c1,test_scaffolds
CCC(=O)N1CCCC(C(=O)Nc2cc(C)cc3cccnc23)C1,test_scaffolds
CCOC(=O)N1CCCC(C(=O)Nc2cc(C)cc3cccnc23)C1,test_scaffolds
Cc1cc(NC(=O)Cc2ccc(C)nc2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)CNC(=O)CCC2CCCC2)c2ncccc2c1,test_scaffolds
CCNC(=O)CCCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
COC(=O)NCCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
COCCC(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)c2oc(C)nc2C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)COc2ccc(F)cc2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)c2cnn(-c3ccccc3)c2C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)c2cccc3c2OCCO3)c2ncccc2c1,test_scaffolds
CC(=O)NCC(=O)NCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)C(C)OCC(F)(F)F)c2ncccc2c1,test_scaffolds
COCCCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)COc2ccccc2C#N)c2ncccc2c1,test_scaffolds
CCOCCCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)CCOCC(C)C)c2ncccc2c1,test_scaffolds
CCn1nc(CC(C)C)cc1C(=O)N1CCOCC1CO,test_scaffolds
CC1CN(C(=O)CSc2ccncc2)CC1(C)O,test_scaffolds
CCOCCOC(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)c2ccn3ccnc3c2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)c2cn(-c3ccccc3)nc2C)c2ncccc2c1,test_scaffolds
C#CCOCCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)CSc2nnnn2C2CC2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)CC(F)(F)F)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)c2ccc(-n3cncn3)nc2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)COc2ccc(C(N)=O)cc2)c2ncccc2c1,test_scaffolds
O=C(CCc1ccccn1)N1CC(CO)CC(CN2CCOCC2)C1,test_scaffolds
Cc1cc(NC(=O)C(C)NS(C)(=O)=O)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)CCCNC(=O)C(C)(C)C)c2ncccc2c1,test_scaffolds
CC(=O)N(C)CC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCOC(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)CCOC(C)C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)C(C)Oc2ccccc2C#N)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)C(C)c2cccnc2)c2ncccc2c1,test_scaffolds
CCCNC(=O)CCCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)CCCC(=O)NC(C)C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)c2cn(-c3ccc(F)cc3)nn2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)c2n[nH]c3ccccc3c2=O)c2ncccc2c1,test_scaffolds
CC(=O)NCCNC(=O)CCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)CCOC2CCOCC2)c2ncccc2c1,test_scaffolds
COC(=O)CC(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CC(=O)C(C)CCCCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCN(CC)C(=O)CCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CC(=O)NCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCOc1ccccc1OCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
COC(=O)NCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
COc1cc(C)ccc1OCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)C2CCCN(S(C)(=O)=O)C2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)C(C)NC(=O)C(C)(C)C)c2ncccc2c1,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)CCCNC(=O)OC(C)(C)C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)C2CCCN(C(=O)C3CC3)C2)c2ncccc2c1,test_scaffolds
COc1cccc(OCC(=O)Nc2cc(C)cc3cccnc23)c1,test_scaffolds
Cc1cc(NC(=O)c2cnn(-c3ccccc3)c2)c2ncccc2c1,test_scaffolds
CCCC(=O)N1CCCC(C(=O)Nc2cc(C)cc3cccnc23)C1,test_scaffolds
CSc1ccc(C(=O)Nc2cc(C)cc3cccnc23)cn1,test_scaffolds
CCC(C)OCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCC1(CO)CCCN(c2cc(N3CCCC3)cnn2)C1,test_scaffolds
Cc1cc(NC(=O)c2ccc(OCC(F)F)nc2)c2ncccc2c1,test_scaffolds
COc1ccc(OCC(=O)Nc2cc(C)cc3cccnc23)cc1,test_scaffolds
CC(=O)c1ccc(OCC(=O)Nc2cc(C)cc3cccnc23)cc1,test_scaffolds
COCCc1noc(C(C)Nc2nc(C)nc3ccsc23)n1,test_scaffolds
CCCCOCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)c2ccc(C)nc2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)c2ccc(C(F)(F)F)nc2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)CN(C)C(=O)OC(C)(C)C)c2ncccc2c1,test_scaffolds
CCCC(=O)NCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)CNC(=O)OC(C)(C)C)c2ncccc2c1,test_scaffolds
COc1ccccc1S(=O)(=O)N1CC(C)(C)C(C)(O)C1,test_scaffolds
Cc1cc(NC(=O)c2ccc(N(C)C)nc2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)c2cnc(N)c(Cl)c2)c2ncccc2c1,test_scaffolds
CCN(CC)C(=O)CCCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)c2ccc3nncn3c2)c2ncccc2c1,test_scaffolds
COC(=O)N1CCCC(C(=O)Nc2cc(C)cc3cccnc23)C1,test_scaffolds
Cc1cc(NC(=O)CNC(=O)CCC(C)C)c2ncccc2c1,test_scaffolds
CCOC(=O)NCCCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)c2ccc(C(C)C)nc2)c2ncccc2c1,test_scaffolds
CC1=C(C(=O)Nc2cc(C)cc3cccnc23)CCCO1,test_scaffolds
O=C1CC(C(=O)NCCSc2ncn[nH]2)c2cc(F)ccc2N1,test_scaffolds
Cc1cc(NC(=O)c2cncc(OC(C)C)c2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)C(C)Oc2cccc(C#N)c2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)c2ccc(Cn3cccn3)cc2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)CCCCNC(N)=O)c2ncccc2c1,test_scaffolds
COc1ccc2c(c1)OCC(CNC(=O)c1cc(C)oc1C)C2,test_scaffolds
CCS(=O)(=O)NCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)CCOCC(F)(F)F)c2ncccc2c1,test_scaffolds
COCC(=O)N(C)CC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)COc2cccc(C(N)=O)c2)c2ncccc2c1,test_scaffolds
OCc1ccc(-c2cn(C3CCCN(c4ncccn4)C3)nn2)o1,test_scaffolds
COCCCCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)c2ccc(C(N)=O)nc2)c2ncccc2c1,test_scaffolds
COCCN(Cc1ccncc1)C(=O)c1cn2cc(C)ccc2n1,test_scaffolds
Cc1cc(NC(=O)c2cc(C)nc3c2cnn3C)c2ncccc2c1,test_scaffolds
CCS(=O)(=O)N(C)CC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCCNC(=O)CCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CC(=O)c1cccc(OC(C)C(=O)Nc2cc(C)cc3cccnc23)c1,test_scaffolds
CCCCOC(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)CNC(=O)CC(C)(C)C)c2ncccc2c1,test_scaffolds
CC(=O)NC(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CC(=O)c1cccc(OCC(=O)Nc2cc(C)cc3cccnc23)c1,test_scaffolds
Cc1cc(NC(=O)COc2ccccc2F)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)c2cc(-c3ccncc3)on2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)c2cncc(Br)c2)c2ncccc2c1,test_scaffolds
CCOC(=O)NCCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCOCCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
COC(=O)NCCCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
COC(=O)N(C)CCCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)c2cccc(-n3cncn3)c2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)c2cc3cc(F)ccc3oc2=O)c2ncccc2c1,test_scaffolds
O=C(Cc1ccccc1F)NC(CC(F)(F)F)c1ccc(F)cc1,test_scaffolds
O=C(NC(CC(F)(F)F)c1ccc(F)cc1)C1CC1,test_scaffolds
O=C(NC(CC(F)(F)F)c1ccc(F)cc1)c1ccnnc1,test_scaffolds
O=C(Cc1cccc(O)c1)NC(CC(F)(F)F)c1ccc(F)cc1,test_scaffolds
Cc1cc(CN2CCOCC2C)ccc1-n1cncn1,test_scaffolds
CC1COCCN1Cc1ccc(-c2ccncc2)cc1F,test_scaffolds
CC1COCCN1Cc1cnc2ccc(Br)cn12,test_scaffolds
CC1COCCN1CC1=Cc2cc(Cl)ccc2OC1,test_scaffolds
COc1cc(CN2CCOCC2C)ccc1OCc1ccncc1,test_scaffolds
Cc1n[nH]c(C)c1CCC(=O)NCC1(C)Cc2ccccc2C1,test_scaffolds
CC1(C)CCC(CNC(=O)Cc2ccn[nH]2)c2ccccc21,test_scaffolds
Cc1ccc(-n2ncc3c2CCCC3Nc2cc(N)ncn2)cc1C,test_scaffolds
COCCc1nc(CSc2ccccn2)n(C2CCCCC2O)n1,test_scaffolds
Cc1nnnn1CCC(=O)N1CCCC(C)(c2ccccc2)C1,test_scaffolds
CC1CN(C(=O)CCOc2ccccc2)CC1(O)C1CCC1,test_scaffolds
O=C(NCCc1noc(C2CCCO2)n1)c1nc2ccccn2c1F,test_scaffolds
CCNC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(OC)cc1,test_scaffolds
O=C(NC1CCCC1)N1CC2CCC(C1)N(Cc1ccccc1)C2=O,test_scaffolds
CC(C)Cc1cc(C(=O)NCC2(O)CCCCC2)n(C)n1,test_scaffolds
CCN1CC(C(=O)N(C)CCCc2cnn(C)c2)CCC1=O,test_scaffolds
COCCn1cnnc1CN(C)C(=O)C1COc2ccccc2C1,test_scaffolds
O=C(NCc1ncc[nH]1)C1CCC(=O)N(CCCN2CCOCC2)C1,test_scaffolds
Cc1[nH]c2c(c1C(=O)N(C)Cc1nncn1C(C)C)C(=O)CCC2,test_scaffolds
CCC1(CO)CCCN(C(=O)c2cnc(N3CCCCC3)nc2C)C1,test_scaffolds
CC(C)NC(=O)NC1CCCc2c1cnn2-c1cc(F)cc(F)c1,test_scaffolds
COCCN1CCCC2(CCN(c3nc4ccccc4s3)C2)C1=O,test_scaffolds
Cc1nc(Cn2cc(Cn3c(=O)oc4ccccc43)nn2)cs1,test_scaffolds
C=CCc1cc(C(=O)N2CCC3(CC2)OCCCC3O)ccc1OC,test_scaffolds
COCCCC1(CO)CCCN(S(=O)(=O)N2CCCCCC2)C1,test_scaffolds
CCCc1cc(C(=O)N2CCN(Cc3ccccc3)CC2CO)[nH]n1,test_scaffolds
Cn1c(=O)n(C)c2cc(CNC(=O)CC3CCc4ccccc43)ccc21,test_scaffolds
CCNc1ncc(C(=O)N2CCc3sc(C(=O)NC)cc3C2)cn1,test_scaffolds
COCCC1(CO)CCCN(C(=O)c2cc(C(F)(F)F)nn2C)C1,test_scaffolds
O=C(c1ccc2nonc2c1)N1CCC(OCc2cccnc2)CC1,test_scaffolds
Cc1ccc(-c2ncc(C(=O)N3CCCC(C#N)C3)c(=O)[nH]2)cc1,test_scaffolds
COCCN1CC2(CCCN(C(=O)c3c[nH]c(=O)cn3)C2)CCC1=O,test_scaffolds
CN(Cc1cc(-c2cccnc2)no1)C(=O)CCc1ccsc1,test_scaffolds
CC1COCCN1Cc1ccccc1OCc1ccccn1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(CC(F)(F)F)C2)c1,test_scaffolds
Cc1cccnc1C(C)NC(=O)c1ccc2nccn2c1,test_scaffolds
CCN1CC(C(=O)N(C)Cc2cc3cc(F)ccc3[nH]2)CC1=O,test_scaffolds
COCC(=O)N1CC(Nc2ccc(C(F)(F)F)cn2)C(C2CC2)C1,test_scaffolds
Cc1ccc(C(=O)N2CC(C)(C)C(C)(O)C2)cc1N1CCNC1=O,test_scaffolds
O=C(Cn1ccnc1-c1ccccc1)N1CCCC2(CCOC2)C1,test_scaffolds
CCc1csc(CNC(=O)c2cc(CC(C)C)no2)n1,test_scaffolds
O=C(C1CCC1)N1CC2CCC(C1)N(C(=O)Cc1cccc(O)c1)C2,test_scaffolds
CCCn1cc(CNC(=O)c2cc(-c3cccc(OC)c3)n[nH]2)cn1,test_scaffolds
CCCc1nc(C(=O)N2CCc3nnc(C(C)C)n3CC2)cs1,test_scaffolds
Cc1nc(N2CCCC(c3nnc(CO)n3C)C2)c2nc(C)oc2n1,test_scaffolds
CCN1CCCC2(CCN(C(=O)c3cnc(C4CC4)[nH]c3=O)C2)C1=O,test_scaffolds
Cc1nc(CN2CCC3(CCCN(CC4CCC4)C3=O)C2)n(C)n1,test_scaffolds
CCC(C(=O)N1CCC(CN2CCOCC2)CC1)n1cccn1,test_scaffolds
COc1cc2nc(CCCO)cc(C)c2cc1OC,test_scaffolds
CCCn1cc(CNC(=O)c2cnc(-c3ccccc3)[nH]c2=O)cn1,test_scaffolds
O=C(c1cn2ccsc2n1)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)NC(CO)c1ccccc1,test_scaffolds
COCCN1CCN(C(C)c2ccccn2)CC1=O,test_scaffolds
O=C(NC1CCC1)c1ccc(S(=O)(=O)NCc2ccoc2)cc1,test_scaffolds
Cc1cc(C(=O)N2CCC3(CCCN(CC4CC4)C3=O)C2)c(C)n1C,test_scaffolds
Cc1nonc1OCCNC(=O)C(C)Oc1ccc2ccccc2c1,test_scaffolds
COC(=O)N1CCC2(CC1)CC(=O)N(Cc1cc(F)cc(F)c1)C2,test_scaffolds
COC(=O)c1ccc(CN(C)Cc2c[nH]nc2-c2ccccc2)cc1,test_scaffolds
CC1CN(C(=O)Cc2ccc3c(c2)OCO3)CC1(C)O,test_scaffolds
COCCC1(O)CCN(C(=O)COc2cccc(C)c2)CC1C,test_scaffolds
COc1nc(C)cc(C)c1CNC(=O)c1cc(CC(C)C)no1,test_scaffolds
COC(=O)c1ccc(CN(C)Cc2cnc3ccsc3c2)cc1,test_scaffolds
CCN(CC1CCOCC1)C(=O)c1cc(-c2ccc(O)cc2)n[nH]1,test_scaffolds
Cc1ccc(C(C(=O)NCc2cc(C)nn2C)N(C)C)cc1,test_scaffolds
Cn1cnnc1C1CCCN(Cc2cccc(-n3cccn3)c2)C1,test_scaffolds
CCCn1cc(C(=O)NCCCn2ncc3ccccc32)c(C)n1,test_scaffolds
COCCN1CCN(C(C)c2nc(-c3cccs3)no2)CC1=O,test_scaffolds
COCCN1CCN(Cc2nc(-c3cccnc3)no2)CC1=O,test_scaffolds
Cc1cc(C)n(CC2(CNc3ccncn3)CC2)n1,test_scaffolds
COc1ccc2nc(CCNC(=O)c3cc(CC(C)C)no3)[nH]c2c1,test_scaffolds
CCc1nc2cc(CCN3CCCC3=O)ccc2o1,test_scaffolds
COCCN1CCN(Cc2cc(C)on2)CC1=O,test_scaffolds
Cn1cnnc1C1CCCN(Cc2nc(-c3ccccc3)cs2)C1,test_scaffolds
Cn1cnnc1C1CCCN(Cc2c[nH]nc2-c2ccccc2F)C1,test_scaffolds
COCCN1CCN(Cc2nc(-c3cccs3)no2)CC1=O,test_scaffolds
Cn1cnnc1C1CCCN(Cc2c[nH]nc2-c2ccc(F)cc2)C1,test_scaffolds
COc1ccc(OC(=O)c2ccc(CCNC(N)=O)cc2)cc1F,test_scaffolds
Cn1cnnc1C1CCCN(Cc2cnc(-c3ccccn3)s2)C1,test_scaffolds
COCCN1CCN(Cc2cnc3ccccn23)CC1=O,test_scaffolds
COCCN1CCN(Cc2nnc(C3CC3)o2)CC1=O,test_scaffolds
COCCN1CCN(CCC(=O)NC2CCCC2)CC1=O,test_scaffolds
Cc1noc(C2CCCN(Cc3ccccc3OCC3CC3)C2)n1,test_scaffolds
CC(C)(CNC(=O)COc1ccc(Cl)cc1)c1ccncc1,test_scaffolds
O=C(Oc1ccc2c(c1)CCCC2=O)c1ncn(-c2ccccc2)n1,test_scaffolds
CC(C)(CNC(=O)c1ccnc2ccccc12)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)c1cnns1)c1ccncc1,test_scaffolds
Cc1cccc(C)c1NCC(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CCCc1ncc(C(=O)NCC(C)(C)c2ccncc2)s1,test_scaffolds
Cc1n[nH]c2cc(NC(=O)CCc3ccncc3)ccc12,test_scaffolds
CC(C)(CNC(=O)C1C(C)(C)C1(C)C)c1ccncc1,test_scaffolds
CC(C(=O)NCC(C)(C)c1ccncc1)C1CCOCC1,test_scaffolds
CNc1ncc(C(=O)NCC(C)(C)c2ccncc2)s1,test_scaffolds
CC(C)(CNC(=O)CC1COC(=O)C1)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)c1cnn(Cc2ccccc2)c1)c1ccncc1,test_scaffolds
CCc1ccc(OCC(=O)NCC(C)(C)c2ccncc2)cc1,test_scaffolds
Cc1ccc(OCC(=O)NCC(C)(C)c2ccncc2)cc1,test_scaffolds
CC(C)(CNC(=O)CCCc1cccs1)c1ccncc1,test_scaffolds
O=C(OC1CCCC1n1cccn1)c1ncn(-c2ccccc2)n1,test_scaffolds
CC(Oc1ccc(C#N)cc1)C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)CCNC(=O)c1ccco1)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)Cc1cccnc1)c1ccncc1,test_scaffolds
Cc1ncsc1C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
COc1ccc(OC(C)C(=O)NCC(C)(C)c2ccncc2)cc1,test_scaffolds
COCCN1CCN(Cc2nc(N)c3c(C)c(C)oc3n2)CC1=O,test_scaffolds
CC(C)(CNC(=O)CC1CCOCC1)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)COc1ccc(F)c(Cl)c1)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)C1(C)CC1(Cl)Cl)c1ccncc1,test_scaffolds
Cc1ccc(CC(=O)NCC(C)(C)c2ccncc2)cn1,test_scaffolds
CC(C)(CNC(=O)c1cn(CC(N)=O)nn1)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)C1CC1c1ccccc1)c1ccncc1,test_scaffolds
COc1cccc(C2CC2C(=O)NCC(C)(C)c2ccncc2)c1,test_scaffolds
Cn1cc(C(=O)OCCCn2ccccc2=O)c(-c2cccs2)n1,test_scaffolds
Cc1cc(C(=O)NCC(C)(C)c2ccncc2)ncn1,test_scaffolds
Cc1ccc(CCCC(=O)NCC(C)(C)c2ccncc2)s1,test_scaffolds
O=C(OC1CCc2ccccc2C1)c1ncn(-c2ccccc2)n1,test_scaffolds
COCCN1CCN(C(C)c2nc(-c3cccnc3)no2)CC1=O,test_scaffolds
Cc1noc(C)c1C(C)CC(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CN1CCOC(C(=O)NCC(C)(C)c2ccncc2)C1,test_scaffolds
CC(C)n1ncc(C(=O)NCC(C)(C)c2ccncc2)c1C1CC1,test_scaffolds
CC(C)(CNC(=O)COc1ccc(F)cc1)c1ccncc1,test_scaffolds
CCc1ccccc1OCC(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)c1ccc2[nH]ncc2c1)c1ccncc1,test_scaffolds
Cn1cc(C(=O)OC2CCOC2)c(-c2cccs2)n1,test_scaffolds
CC(C)(C)OC(=O)NC1(C(=O)NCC(C)(C)c2ccncc2)CC1,test_scaffolds
CC(C)(CNC(=O)C1CC1c1ccc(F)cc1)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)COc1ccccc1C#N)c1ccncc1,test_scaffolds
CCCC(=O)N1CCC(C(=O)NCC(C)(C)c2ccncc2)CC1,test_scaffolds
CN(C)C(=O)Cn1cc(C(=O)NCC(C)(C)c2ccncc2)nn1,test_scaffolds
CC(C)(CNC(=O)CC1OCCc2ccccc21)c1ccncc1,test_scaffolds
Cc1nc(CC(C)C)c(C(=O)NCC(C)(C)c2ccncc2)s1,test_scaffolds
CSc1ccc(OC(C)C(=O)NCC(C)(C)c2ccncc2)cc1,test_scaffolds
CCc1ncsc1C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(C)(C)c1ncc(C(=O)NCC(C)(C)c2ccncc2)s1,test_scaffolds
CC(C)(CNC(=O)c1ccc(C(=O)NC2CC2)cc1)c1ccncc1,test_scaffolds
COCc1nc(C)c(C(=O)NCC(C)(C)c2ccncc2)s1,test_scaffolds
O=C(OCCCn1cccn1)c1ncn(-c2ccccc2)n1,test_scaffolds
Nc1ccnc(CN2CC=C(c3ccccc3Cl)CC2)n1,test_scaffolds
CC(C)(CNC(=O)CSc1nnnn1C1CC1)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)COc1ccc(C(N)=O)cc1)c1ccncc1,test_scaffolds
Cc1nc(C)c(C(=O)NCC(C)(C)c2ccncc2)s1,test_scaffolds
CC(C)(CNC(=O)c1nccc2ccccc12)c1ccncc1,test_scaffolds
Cc1ccccc1OCC(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CNS(=O)(=O)CCn1cc(-c2cnc(COC)nc2)nn1,test_scaffolds
Cn1cccc1C(=O)N1CCC2(CCC(=O)N(CCCO)C2)CC1,test_scaffolds
CCCn1nc(C)c(CNC(=O)c2ccc3oc(C)cc3c2)c1C,test_scaffolds
CCCn1ncc(C(=O)NC2(COC)CCCC2)c1C,test_scaffolds
Cc1cc(=O)c(C(=O)N2CC(CO)C(CN3CCOCC3)C2)c[nH]1,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)NCc1ncc2c(n1)CCC2,test_scaffolds
CCNC(=O)C1CC(NC(=O)c2ncn[nH]2)CN1Cc1ccc(C)o1,test_scaffolds
CC(C)(C)c1ncc(C(=O)NCCCNc2cccnc2)c(=O)[nH]1,test_scaffolds
OCC1CC(CN2CCOCC2)CN(Cc2cnc[nH]2)C1,test_scaffolds
CC(C)Nc1ncc(-c2cn(Cc3cn4ccsc4n3)nn2)cn1,test_scaffolds
O=C(NCCOCc1ccccc1)C1CC(=O)N(C2CC2)C1,test_scaffolds
O=C(CCc1ccccc1F)N1CCC2(CCCNC2=O)C1,test_scaffolds
COCCC1(CO)CCCN(C(=O)CCc2n[nH]c(C)n2)C1,test_scaffolds
CC1CN(C(=O)c2cccn(C)c2=O)CCC1(O)C1CCC1,test_scaffolds
O=C(CC1CCc2ccccc21)NC1CCC(O)CC1,test_scaffolds
O=C(NCCn1cc(Cl)cn1)c1c[nH]nc1-c1ccccc1,test_scaffolds
CC1CN(C(=O)c2ccccc2N2CCOCC2)CC1(C)O,test_scaffolds
Cc1cc(CC(C)NC(=O)Cn2ncc3ccccc3c2=O)[nH]n1,test_scaffolds
COCCN1CC2(CCC1=O)CCN(C(=O)c1cccnc1)CC2,test_scaffolds
CCc1n[nH]c(C(=O)N2CCCC(CO)(CCOC)C2)c1C,test_scaffolds
Cc1ccc(-c2ncc(C(=O)N(C)Cc3cnn(C)c3)c(=O)[nH]2)cc1,test_scaffolds
Cc1cc(C)c(C(=O)N2CCCOC(Cn3cccn3)C2)c(=O)[nH]1,test_scaffolds
COCCCC1CCCN(C(=O)COc2ccc(F)c(Cl)c2)C1,test_scaffolds
COc1cccc(Cn2ncnc2-c2cnn(C)c2)c1,test_scaffolds
COc1ccc2c(c1)OCC(Cc1cc(N3CCCC3)cnn1)C2,test_scaffolds
COc1ccc(-c2cc(C(=O)NCC3(O)CCCCC3)[nH]n2)cc1,test_scaffolds
Cc1ccc(-c2noc(C34CCC(C)(OC3=O)C4(C)C)n2)nn1,test_scaffolds
CCCC1(CO)CCCN(C(=O)C2CCC(CO)CC2)C1,test_scaffolds
CC(Oc1ccccc1C#N)C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)CNc1ccc(C#N)cc1)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)c1cccc(-n2cccn2)c1)c1ccncc1,test_scaffolds
CC(C(=O)NCC(C)(C)c1ccncc1)c1ccc2c(c1)OCCO2,test_scaffolds
COc1ccccc1C1CC1C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(C(=O)NCC(C)(C)c1ccncc1)c1cccnc1,test_scaffolds
Cc1nc(CC(C)C)sc1C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(C)CCn1cc(C(=O)NCC(C)(C)c2ccncc2)nn1,test_scaffolds
Cc1nc2c(s1)C(OC(=O)c1ncn(-c3ccccc3)n1)CCC2,test_scaffolds
CC(C)(CNC(=O)C1CC1c1ccc(F)cc1F)c1ccncc1,test_scaffolds
CC(C)(Oc1ccc(C#N)cc1)C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(Oc1cccc(CO)c1)C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CCCn1ncc(C(=O)NCC(C)(C)c2ccncc2)c1C1CC1,test_scaffolds
CC(C)(CNC(=O)C1CC12CCOCC2)c1ccncc1,test_scaffolds
O=C(Nc1ccc(Cl)cn1)C1CCN(Cc2cncs2)CC1,test_scaffolds
Cc1ccc(OCC(=O)NCC(C)(C)c2ccncc2)cc1C,test_scaffolds
Cc1ccc(OCC(=O)NCC(C)(C)c2ccncc2)c(C)c1,test_scaffolds
COc1cc(C)ccc1OCC(=O)NCC(C)(C)c1ccncc1,test_scaffolds
Cn1cc(C(=O)OCC2CCCN2C(N)=O)c(-c2cccs2)n1,test_scaffolds
O=C(c1cnn2ccccc12)N1CCC(Cc2ccc(CO)cc2)C1,test_scaffolds
CCCc1cc(CN(C)C(=O)C2COc3cc(OC)ccc3C2)n[nH]1,test_scaffolds
CC(C)(CNC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccncc1,test_scaffolds
Cc1noc2ncnc(N3CCCC(C)(c4ccccc4)C3)c12,test_scaffolds
CC(=O)c1cnc(NCCSc2ncn[nH]2)nc1C,test_scaffolds
COc1cc(C#N)ccc1OCC(=O)NCC(C)(C)c1ccncc1,test_scaffolds
Cc1ccc(-c2nc(CN3CCOCS3(=O)=O)c(C)o2)cc1,test_scaffolds
Cc1nc(CC2CCN(C(=O)C3CCCN(C(N)=O)C3)CC2)no1,test_scaffolds
Cc1nc(N2CCc3nnc(C(C)C)n3CC2)c2sccc2n1,test_scaffolds
Cc1cccc(C)c1OCC(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(C)(C)C(=O)N1CCC(C(=O)NCC(C)(C)c2ccncc2)CC1,test_scaffolds
COc1cccc(OCC(=O)NCC(C)(C)c2ccncc2)c1,test_scaffolds
COCCC1(O)CCN(C(=O)C2CCCCCC2)CC1C,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
Cc1c(C(=O)NCC(C)(C)c2ccncc2)cnn1Cc1ccccc1,test_scaffolds
COc1ccc(C(=O)N2CC(C)C(O)(C3CCC3)C2)cc1Cl,test_scaffolds
CN(C)C(=O)N1CCC(C(=O)NCC(C)(C)c2ccncc2)CC1,test_scaffolds
O=C(c1ccc(-c2ccccc2Cl)o1)N1CCCOCC1,test_scaffolds
CC(=O)NCC1CCC2(CCN(c3ncnc4oc(C)nc34)CC2)O1,test_scaffolds
CCc1ncc(C(=O)NCC(C)(C)c2ccncc2)s1,test_scaffolds
CC(C)(CNC(=O)C1CC1c1cccc(F)c1)c1ccncc1,test_scaffolds
O=C(COc1ccc(Cl)cc1Cl)N1CC(c2ccccn2)C1,test_scaffolds
COCCCC1CCCCN1C(=O)c1ccc2c(=O)n(C)cnc2c1,test_scaffolds
CC(CNC(=O)c1cc(-c2ccc(O)cc2)n[nH]1)Oc1cccnc1,test_scaffolds
COCCC1(C(=O)NCC(C)(C)c2ccncc2)CC1,test_scaffolds
CCC(C(=O)NCc1nc2c(s1)CCCC2)n1cccn1,test_scaffolds
COc1ccc(OCC(=O)NCC(C)(C)c2ccncc2)cc1,test_scaffolds
CC(=O)c1ccc(OCC(=O)NCC(C)(C)c2ccncc2)cc1,test_scaffolds
Cc1cccc(OC(C)C(=O)NCC(C)(C)c2ccncc2)c1,test_scaffolds
CC(C)(CNC(=O)c1csc2c1CCCC2)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)CC(NC(N)=O)c1cccs1)c1ccncc1,test_scaffolds
CC(C)C(=O)N1CCC(C(=O)NCC(C)(C)c2ccncc2)CC1,test_scaffolds
CC1CN(C(=O)c2ccc(N3CCCC3)cc2)CCC1(O)C1CC1,test_scaffolds
CCNC(=O)C1CC(NC(=O)c2cnc3c(c2)CCCC3)CN1CC,test_scaffolds
Cc1noc(C)c1CCC(=O)NCC(C)(C)c1ccncc1,test_scaffolds
C#CCN1CCC(C(=O)NCC(C)(C)c2ccncc2)CC1,test_scaffolds
CN(CC(=O)NCC(C)(C)c1ccncc1)c1ccccc1,test_scaffolds
Cc1[nH]c2ccnn2c(=O)c1CC(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)c1cnc(-c2ccsc2)s1)c1ccncc1,test_scaffolds
CC(C)(C)C(=O)Cn1cc(C(=O)NCC(C)(C)c2ccncc2)nn1,test_scaffolds
COc1cccc(C#CCOC(=O)c2ncn(-c3ccccc3)n2)c1,test_scaffolds
Cc1ccc(F)c(OCC(=O)NCC(C)(C)c2ccncc2)c1,test_scaffolds
CC(C)(CNC(=O)C1CC1c1cccc(F)c1F)c1ccncc1,test_scaffolds
COc1ccccc1OCC(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(Oc1ccccc1)C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(Oc1cccc(C#N)c1)C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)COc1ccccc1Cl)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)c1cc(F)cc2[nH]cnc12)c1ccncc1,test_scaffolds
Cc1cccc(OCC(=O)NCC(C)(C)c2ccncc2)c1,test_scaffolds
CC(C)(CNC(=O)C1CC1c1ccccc1F)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)C1CCCN1C(=O)c1ccco1)c1ccncc1,test_scaffolds
Cc1cc(C(=O)NCC(C)(C)c2ccncc2)c2ccc(F)cc2n1,test_scaffolds
CC(Oc1cccc(F)c1)C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)COc1cccc(C(N)=O)c1)c1ccncc1,test_scaffolds
COC(=O)C1CC1C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)C1CC1c1ccc(F)c(F)c1)c1ccncc1,test_scaffolds
Cc1noc(C)c1CC(C)C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
COc1ccc2nc(C)cc(C(=O)NCC(C)(C)c3ccncc3)c2c1,test_scaffolds
CC(C)(CNC(=O)C1CC1c1cc(F)ccc1F)c1ccncc1,test_scaffolds
COC(C)c1nc(C)c(C(=O)NCC(C)(C)c2ccncc2)s1,test_scaffolds
CC(=O)c1cccc(OC(C)C(=O)NCC(C)(C)c2ccncc2)c1,test_scaffolds
C=CCNc1ncc(C(=O)NCC(C)(C)c2ccncc2)s1,test_scaffolds
Cn1cc(C(=O)NCC(C)(C)c2ccncc2)c(-c2cccs2)n1,test_scaffolds
CC(C)(CNC(=O)c1ncn(-c2ccccc2)n1)c1ccncc1,test_scaffolds
CC(=O)N1CCC(C(=O)NCC(C)(C)c2ccncc2)CC1,test_scaffolds
CC(C)(CNC(=O)COc1ccccc1)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)CC1CC2CCC1C2)c1ccncc1,test_scaffolds
Cc1ccc(C)c(OCC(=O)NCC(C)(C)c2ccncc2)c1,test_scaffolds
CC(=O)c1cccc(OCC(=O)NCC(C)(C)c2ccncc2)c1,test_scaffolds
Cc1ccc(OC(C)C(=O)NCC(C)(C)c2ccncc2)cc1,test_scaffolds
CC(C)(CNC(=O)COc1ccccc1F)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)Cc1ccc2c(c1)OCCO2)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)CCc1ccsc1)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)C1CCN(CC(F)(F)F)CC1)c1ccncc1,test_scaffolds
O=C1NCC2CN(Cc3cc4ccccc4s3)CCN12,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)NCC(C)(C)c2ccncc2)n1,test_scaffolds
O=C1NCC2CN(Cc3nc(-c4ccccc4)cs3)CCN12,test_scaffolds
CC(Oc1ccc(F)c(F)c1)C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
Cc1ncc(Cl)c(C(=O)NCC(C)(C)c2ccncc2)n1,test_scaffolds
Cc1ccc(N2CCCC2)c(C(=O)NCC(C)(C)c2ccncc2)c1,test_scaffolds
CC(Cc1cccs1)C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CCNc1ncc(C(=O)NCC(C)(C)c2ccncc2)s1,test_scaffolds
CC(C)c1ncc(C(=O)NCC(C)(C)c2ccncc2)s1,test_scaffolds
CC(C)(CNC(=O)CCc1nncn1-c1ccccc1)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)C1CC1c1c(F)cccc1F)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)CCc1nc2ncccc2[nH]1)c1ccncc1,test_scaffolds
CCC(C)n1ncc(C(=O)NCC(C)(C)c2ccncc2)c1C1CC1,test_scaffolds
CC(C)Cn1ncc(C(=O)NCC(C)(C)c2ccncc2)c1C1CC1,test_scaffolds
CC(C)(CNC(=O)c1ccnc(C2CCCC2)n1)c1ccncc1,test_scaffolds
Cn1cnc(CNC(=O)c2cc(Cl)ccn2)n1,test_scaffolds
Cc1ccc(Cc2nc(C(=O)OCCc3cn[nH]c3)cs2)cc1,test_scaffolds
Cn1cnc(CNC(=O)c2cc(C(C)(C)C)nn2C)n1,test_scaffolds
CC(C)Cc1cc(C(=O)NCc2ncn(C)n2)[nH]n1,test_scaffolds
Cn1cc(C(=O)Oc2ccc3cn[nH]c3c2)c(-c2cccs2)n1,test_scaffolds
CC(C)c1nn(C)c2sc(C(=O)NCc3ncn(C)n3)cc12,test_scaffolds
O=C1NCC2CN(Cc3c(F)cccc3N3CCCC3)CCN2C1=O,test_scaffolds
Cn1cnc(CNC(=O)c2cc(-c3ccccc3)cc(Cl)c2O)n1,test_scaffolds
O=C(Oc1ccc(N2CCCC2)cc1)c1ncn(-c2ccccc2)n1,test_scaffolds
CN(C)c1ccc(-c2cncc(C(=O)NCc3ncn(C)n3)c2)cc1,test_scaffolds
Cn1cnc(CNC(=O)c2c[nH]nc2-c2c(F)cccc2F)n1,test_scaffolds
Cn1cnc(CNC(=O)c2c[nH]nc2-c2ccc(Cl)cc2)n1,test_scaffolds
Cn1cnc(CNC(=O)C2CN(Cc3ccccc3)CCO2)n1,test_scaffolds
Cn1cnc(CNC(=O)c2cn(C)nc2-c2ccccc2Cl)n1,test_scaffolds
Cn1cnc(CNC(=O)c2cnn(CC(=O)NC3CCCCC3)c2)n1,test_scaffolds
Cn1cnc(CNC(=O)c2c[nH]nc2-c2ccc(F)c(Cl)c2)n1,test_scaffolds
Cc1noc2nc(-c3ccccc3)cc(C(=O)NCc3ncn(C)n3)c12,test_scaffolds
Cn1cnc(CNC(=O)c2[nH]nc3c2CCCC3)n1,test_scaffolds
Cn1cnc(CNC(=O)c2cccc(NC(=O)NC3CC3)c2)n1,test_scaffolds
CSc1nc(C(=O)NCc2ncn(C)n2)c2ccccn12,test_scaffolds
Cn1cnc(CNC(=O)CNC(=O)c2cc(-c3ccccc3)on2)n1,test_scaffolds
Cn1cnc(CNC(=O)c2cn(C)nc2-c2ccc(F)cc2F)n1,test_scaffolds
CC(C)c1cc(C(=O)NCc2ncn(C)n2)n(C)n1,test_scaffolds
CCOc1cccnc1C(=O)NCc1ncn(C)n1,test_scaffolds
Cn1cnc(CNC(=O)c2c[nH]nc2-c2ccccc2Cl)n1,test_scaffolds
COc1ccc(C2C(C(=O)NCc3ncn(C)n3)CC(=O)N2C)cc1,test_scaffolds
CC(C)c1n[nH]c(C(=O)NCc2ncn(C)n2)c1Br,test_scaffolds
Cn1cnc(CNC(=O)c2c[nH]nc2-c2ccccc2)n1,test_scaffolds
CN1C(=O)CC(C(=O)NCc2ncn(C)n2)C1c1cccc(Cl)c1,test_scaffolds
Cn1cnc(CNC(=O)c2c[nH]nc2-c2cccc(OC(F)F)c2)n1,test_scaffolds
Cc1c(C(=O)NCc2ncn(C)n2)c(=O)oc2ccccc12,test_scaffolds
Cn1cnc(CNC(=O)c2cccc(OCC(F)(F)F)n2)n1,test_scaffolds
CCC(CC)n1nccc1C(=O)NCc1ncn(C)n1,test_scaffolds
Cc1c(CNC(=O)C2CCCN(C(N)=O)C2)oc2ccccc12,test_scaffolds
Cc1n[nH]c(C)c1CCc1ccc(C(=O)N2CCCCC2)cc1,test_scaffolds
O=C1CCC2(CCOC2)CN1Cc1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
CNc1ncc(CN(C)C(=O)CC23CC4CC(CC(C4)C2)C3)cn1,test_scaffolds
Cc1cccc(C(C(=O)N(C)CC2(CO)CCC2)N(C)C)c1,test_scaffolds
CCNc1ncc(-c2cn(CCOC(C)C)nn2)cn1,test_scaffolds
CCCN1CCCC2(CCN(c3nc(C)ccc3C#N)C2)C1=O,test_scaffolds
O=C(c1cnccn1)N1CC2CCC(C1)N(C(=O)N1CCOCC1)C2,test_scaffolds
COc1cc2c(cc1C(=O)N1CCN(c3cccnc3)CC1)CCC2,test_scaffolds
CCCc1cc(C(=O)NC(C)C2=CCCCC2)[nH]n1,test_scaffolds
Cc1cc(C(=O)N2CC3CCC(C2)N(Cc2ccccn2)C3=O)no1,test_scaffolds
O=c1cc(CNCC(O)c2ccccn2)[nH]c2ccc(F)cc12,test_scaffolds
O=C(CO)NC1CCCc2c1cnn2-c1ccc(F)cc1F,test_scaffolds
O=S(=O)(CCn1cc(-c2ncc[nH]2)nn1)N1CCCC1,test_scaffolds
O=C(c1cnn2ccccc12)N1CC2CCC1CN(c1cnccn1)C2,test_scaffolds
COCc1nc(CNCc2cc(=O)c3cccc(F)c3[nH]2)no1,test_scaffolds
NC(=O)N1CCCC(C(=O)NCc2cc(F)ccc2C(F)(F)F)C1,test_scaffolds
CCOc1ncccc1CNC(=O)CC1CCc2ccccc21,test_scaffolds
CN(C)C(=O)CSc1nc(N)cc(N2CCc3n[nH]cc3C2)n1,test_scaffolds
Cc1cc2cc(C(=O)NCc3csc(C)n3)ccc2o1,test_scaffolds
O=C(NC1Cc2ccccc2C1)C(c1cccnc1)N1CCOCC1,test_scaffolds
CC1(C)CN(C(=O)C2(C#N)CCOCC2)CC1(C)O,test_scaffolds
COc1nccc(N2CCC3(CCCN(CCO)C3=O)C2)c1C#N,test_scaffolds
COc1cccc(OCC(=O)N2CCC(C)(O)C(C)(C)C2)c1,test_scaffolds
Cc1nc(N2CCN(Cc3ccccc3)C(=O)C2)c2sccc2n1,test_scaffolds
CC(C)=CCC1(CO)CCCN(C(=O)c2cccn2C2CC2)C1,test_scaffolds
CCNC(=O)NC1CCCc2c1cnn2-c1ccc(C)c(C)c1,test_scaffolds
COCCN1C(=O)C2CCC1CN(C(=O)CCc1n[nH]c(C)n1)C2,test_scaffolds
CCC(OC)C(=O)N1CCC2(CCC(=O)N(CCOC)C2)CC1,test_scaffolds
Cc1cc(C)c2[nH]c(CNCCc3c[nH]c(=O)[nH]c3=O)cc(=O)c2c1,test_scaffolds
Cc1ccc(C(C(=O)NC2(C(N)=O)CCCC2)N(C)C)cc1,test_scaffolds
O=C1NCCCC12CCN(Cc1cnc(-c3cccs3)nc1)C2,test_scaffolds
Cc1cc(C)n(C2CCN(C(=O)CCn3nnc4ccccc43)C2)n1,test_scaffolds
Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)CO)c1,test_scaffolds
CC1(C)Cc2c(cnn2-c2ccc(F)cc2)C(NS(C)(=O)=O)C1,test_scaffolds
CCCn1ncc(C(=O)NC(C)c2ccccc2-n2cccn2)c1C,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N1CCOC(C(N)=O)C1,test_scaffolds
CCCc1cc(C(=O)N(CCO)Cc2nccs2)[nH]n1,test_scaffolds
CCCn1ncc(C(=O)NC2CCCCNC2=O)c1C,test_scaffolds
Cc1ccncc1C(=O)N1CCC2(CCC(=O)N(CCO)C2)CC1,test_scaffolds
Cc1ccc(C#N)c(N2CCC3(CCCN(C(C)C)C3=O)C2)n1,test_scaffolds
CN1CCN(C(=O)c2cnc(C3CC3)nc2)CC12CCNC(=O)CC2,test_scaffolds
Cn1cnc(CNC(=O)c2ccccc2CCc2ccccc2)n1,test_scaffolds
Cn1cnc(CNC(=O)COc2ccc(Cl)c3cccnc23)n1,test_scaffolds
Cn1cnc(CNC(=O)C2(C)CCCN2C(=O)c2ccccc2)n1,test_scaffolds
Cc1c(C(=O)NCc2ncn(C)n2)sc2ccc(F)cc12,test_scaffolds
CCOC(=O)c1cnc(C(=O)NCc2ncn(C)n2)c(Cl)c1,test_scaffolds
Cn1cnc(CNC(=O)c2ncccc2OCC(F)F)n1,test_scaffolds
CC(C)Oc1cccc(C(=O)NCc2ncn(C)n2)n1,test_scaffolds
Cn1cnc(CNC(=O)C(Sc2ccccc2)c2ccccc2)n1,test_scaffolds
Cn1cnc(CNC(=O)c2ccccc2OCC2CCCO2)n1,test_scaffolds
Cn1cnc(CNC(=O)c2c[nH]nc2-c2ccc(F)cc2)n1,test_scaffolds
Cn1cnc(CNC(=O)c2ccc(SCc3cccnc3)cc2)n1,test_scaffolds
Cn1cnc(CNC(=O)c2ccccc2NC(=O)c2ccccc2)n1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)NCc1ncn(C)n1,test_scaffolds
Cn1cnc(CNC(=O)c2cccc(CSc3nccn3C)c2)n1,test_scaffolds
Cc1c(C(=O)NCc2ncn(C)n2)nnn1-c1ccc(Cl)cc1F,test_scaffolds
Cn1cnc(CNC(=O)c2ncccc2OCC(F)(F)F)n1,test_scaffolds
CC(C)Oc1cccnc1C(=O)NCc1ncn(C)n1,test_scaffolds
Cn1cnc(CNC(=O)c2c[nH]nc2-c2ccccc2F)n1,test_scaffolds
CN1C(=O)CC(C(=O)NCc2ncn(C)n2)C1c1ccc(F)cc1,test_scaffolds
Cn1cnc(CNC(=O)c2cnn(C)c2-n2cccc2)n1,test_scaffolds
Cn1cnc(CNC(=O)c2nc(S(C)(=O)=O)n3ccccc23)n1,test_scaffolds
Cn1cnc(CNC(=O)c2c[nH]nc2-c2cccc(Cl)c2)n1,test_scaffolds
Cn1cnc(CNC(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)n1,test_scaffolds
Cn1cnc(CNC(=O)c2cccc(OCC(F)F)n2)n1,test_scaffolds
Cn1cnc(CNC(=O)CSc2nccc3ccccc23)n1,test_scaffolds
CC(c1nc(-c2ccccc2)no1)N1CCN(Cc2ccn[nH]2)CC1,test_scaffolds
N#Cc1cccc(S(=O)(=O)CCN2CCc3cc(F)ccc3C2)c1,test_scaffolds
Fc1ccc2c(c1)CCN(Cc1nc(CCc3ccccc3)no1)C2,test_scaffolds
COC(=O)c1ccc(CN2CCc3cc(F)ccc3C2)cc1F,test_scaffolds
CNC(=O)c1ccc(CN2CCc3cc(F)ccc3C2)cc1,test_scaffolds
N#Cc1ccsc1NC(=O)CCN1CCc2cc(F)ccc2C1,test_scaffolds
CNC(=O)c1cccc(CN2CCc3cc(F)ccc3C2)c1,test_scaffolds
O=C(OCCC(F)(F)F)C1CCCN1C(=O)c1ccco1,test_scaffolds
CC(NC(=O)CN1CCc2cc(F)ccc2C1)c1ccco1,test_scaffolds
Cc1ccc(CN(C)C(=O)CN2CCc3cc(F)ccc3C2)o1,test_scaffolds
CN(C)C(=O)c1ccc(CN2CCc3cc(F)ccc3C2)cc1,test_scaffolds
Cn1cc(N2CCCC(N3CCc4cc(F)ccc4C3)C2=O)cn1,test_scaffolds
N#Cc1cc(CN2CCc3cc(F)ccc3C2)ccc1F,test_scaffolds
CC(C)(C)c1nc(CN2CCc3cc(F)ccc3C2)no1,test_scaffolds
O=C(c1ccc(CN2CCc3cc(F)ccc3C2)cc1)N1CCCC1,test_scaffolds
CN(C)c1nc(CN2CCc3cc(F)ccc3C2)ns1,test_scaffolds
O=C1C(N2CCc3cc(F)ccc3C2)CCCN1CC(F)(F)F,test_scaffolds
O=c1cc(CN2CCc3cc(F)ccc3C2)[nH]c2ccnn12,test_scaffolds
Cc1nc(-c2ccc(CC(=O)OCCC(F)(F)F)cc2)cs1,test_scaffolds
CC(C(=O)NCc1cccs1)N1CCc2cc(F)ccc2C1,test_scaffolds
COc1ccc(CN2CCc3cc(F)ccc3C2)cc1C#N,test_scaffolds
COC(=O)C(c1ccccc1)N1CCc2cc(F)ccc2C1,test_scaffolds
Cc1c(C(=O)N2CCC3(CCCN(CC4CC4)C3=O)C2)ccn1C,test_scaffolds
NC(=O)C(c1ccc(F)cc1)N1CCc2cc(F)ccc2C1,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)NC1CC(=O)Nc2ccccc21,test_scaffolds
CCCCc1nc(CN2CCc3cc(F)ccc3C2)no1,test_scaffolds
CC(=O)Nc1cccc(CN2CCc3cc(F)ccc3C2)c1,test_scaffolds
COC(=O)CCCc1nc(CN2CCc3cc(F)ccc3C2)no1,test_scaffolds
Cn1nccc1CN1CCN(CC(=O)N2CCc3ccccc32)CC1,test_scaffolds
NC(=O)c1ccc(CN2CCc3cc(F)ccc3C2)cc1,test_scaffolds
O=C1N(CCO)CCCC12CCN(c1nccc(C3CCCC3)n1)C2,test_scaffolds
CN(Cc1ccco1)C(=O)CN1CCc2cc(F)ccc2C1,test_scaffolds
NC(=O)c1cccc(CN2CCc3cc(F)ccc3C2)c1,test_scaffolds
CN(C)S(=O)(=O)c1cccc(CN2CCc3cc(F)ccc3C2)c1,test_scaffolds
COc1cc(C#N)ccc1CN1CCc2cc(F)ccc2C1,test_scaffolds
COCc1cc(N(C)CCC(O)c2ccccc2)ncn1,test_scaffolds
N#Cc1ccc(F)c(CN2CCc3cc(F)ccc3C2)c1,test_scaffolds
c1ccc2c(c1)CC(n1ncnc1-c1cnc(N3CCOCC3)nc1)C2,test_scaffolds
CCCCC1C(=O)N(C)CCN1C(=O)c1cccn1C,test_scaffolds
Cc1nc(Cn2cc(-c3cnn(-c4ccc(C)c(C)c4)c3)nn2)no1,test_scaffolds
O=C(CN1CCc2cc(F)ccc2C1)NCc1cccnc1,test_scaffolds
CC1CN(C(=O)c2ccc(C#N)nc2)CC1(O)C1CC1,test_scaffolds
Fc1ccc2c(c1)CCN(Cc1noc(Cc3ccccc3)n1)C2,test_scaffolds
CNc1ncc(C(=O)N2CCN(C)C3(CCNC(=O)CC3)C2)cn1,test_scaffolds
FC(F)(F)C(Nc1ccncn1)c1cccnc1,test_scaffolds
CCN1CC(C(=O)N2CCN(c3nc(C)cc(C)n3)CC2)CCC1=O,test_scaffolds
Cn1c(N)c(C(=O)CN2CCc3cc(F)ccc3C2)c(=O)n(C)c1=O,test_scaffolds
N#Cc1ccc(S(=O)(=O)CCN2CCc3cc(F)ccc3C2)cc1,test_scaffolds
O=C(CN1CCc2cc(F)ccc2C1)Nc1ccc2c(c1)OCO2,test_scaffolds
CCN1CCCC2(CCN(C(=O)CCc3cccc(OC)c3)C2)C1=O,test_scaffolds
COc1cccc(S(=O)(=O)CCN2CCc3cc(F)ccc3C2)c1,test_scaffolds
CN(C)C(=O)CN1C(=O)C2CCC1CN(Cc1cccnc1)C2,test_scaffolds
Cc1oc(-c2ccccc2F)nc1CN1CCOCS1(=O)=O,test_scaffolds
CCn1c(N)c(C(=O)CN2CCc3cc(F)ccc3C2)c(=O)[nH]c1=O,test_scaffolds
N#Cc1ccc(CN2CCc3cc(F)ccc3C2)cc1,test_scaffolds
O=C(CN1CCc2cc(F)ccc2C1)NCc1ccco1,test_scaffolds
CC(NC(=O)CN1CCc2cc(F)ccc2C1)c1cccs1,test_scaffolds
COc1ccc(C#N)cc1CN1CCc2cc(F)ccc2C1,test_scaffolds
COC(=O)C(c1cccnc1)N1CCc2cc(F)ccc2C1,test_scaffolds
Cc1noc(C)c1CCN1CCc2cc(F)ccc2C1,test_scaffolds
O=S(=O)(CCN1CCc2cc(F)ccc2C1)c1ccccc1,test_scaffolds
N#Cc1ccc(C(C(N)=O)N2CCc3cc(F)ccc3C2)cc1,test_scaffolds
Cc1nn(C)cc1C(=O)N1CCCC(Cc2nc3ccccc3[nH]2)C1,test_scaffolds
CC(c1ccon1)N(C)C(=O)c1ccc2ccn(C)c2c1,test_scaffolds
NC(=O)C(c1ccccc1)N1CCc2cc(F)ccc2C1,test_scaffolds
COCCC1(CO)CCCN(C(=O)c2cccc3c2NCCC3)C1,test_scaffolds
C=CCC1(CO)CCCN(S(=O)(=O)Cc2ccccc2F)C1,test_scaffolds
O=C(c1cnc(Nc2ccccc2)nc1)N1CCc2ccccc2C1,test_scaffolds
N#Cc1ccc(F)cc1CN1CCc2cc(F)ccc2C1,test_scaffolds
N#Cc1cc(F)ccc1CN1CCc2cc(F)ccc2C1,test_scaffolds
Cc1ccc(C(=O)N2CC(C)(C)C(O)(C3CC3)C2)cn1,test_scaffolds
CCc1nc(CN2CCc3cc(F)ccc3C2)no1,test_scaffolds
Cc1cc(C(N)=O)c(NC(=O)C2CCCN(CC(F)(F)F)C2)s1,test_scaffolds
COC(=O)C(c1cccc(C#N)c1)N1CCc2cc(F)ccc2C1,test_scaffolds
NC(=O)c1ccsc1NC(=O)CCN1CCc2cc(F)ccc2C1,test_scaffolds
CC(=O)N1CCC(NC(=O)CN2CCc3cc(F)ccc3C2)CC1,test_scaffolds
Cc1ccsc1CNC(=O)CN1CCc2cc(F)ccc2C1,test_scaffolds
CCC1c2ccsc2CCN1Cc1cnc(N2CCOCC2)nc1,test_scaffolds
OCC1(CN2CCc3cc(F)ccc3C2)COC1,test_scaffolds
CC(C(=O)Nc1ccc2c(c1)OCO2)N1CCc2cc(F)ccc2C1,test_scaffolds
CN(Cc1cccs1)C(=O)CN1CCc2cc(F)ccc2C1,test_scaffolds
COc1ccc(C(C)COC(=O)C2CC(=O)Nc3ccccc32)cc1,test_scaffolds
COc1ccc(C(C)COC(=O)c2cc(C(N)=O)cs2)cc1,test_scaffolds
COc1ccc(C(C)COC(=O)C2CCC(C(N)=O)CC2)cc1,test_scaffolds
O=C(NCc1ncc[nH]1)Nc1ccc2ccccc2c1,test_scaffolds
COc1ccc(S(=O)(=O)N2CC(C)C(C)(O)C2)cc1Cl,test_scaffolds
Cc1ccc(C)c2c(=O)cc(CN3CCNC(=O)C3C)[nH]c12,test_scaffolds
Cc1nc(-c2ccncc2)ncc1C(C)NC(=O)CN1CCCC1=O,test_scaffolds
COCc1cc(CNC(=O)C2CCN(C(=O)C3CC3)CC2)n[nH]1,test_scaffolds
CCc1cc(C(=O)N2CCC3(CCCN(CC4CC4)C3=O)C2)on1,test_scaffolds
CC1(C)CN(C(=O)c2cccn2C2CC2)CCC1(C)O,test_scaffolds
CCNc1ncc(C(=O)N2CCC(C(=O)N3CCOCC3)CC2)cn1,test_scaffolds
c1ncn(Cc2nc(C3CCC3)n(C3CCCCC3)n2)n1,test_scaffolds
COc1cc2c(cc1-c1cn(CC(O)CO)nn1)OCO2,test_scaffolds
N#CC1CCCN(C(=O)c2cnc(-c3ccccc3)[nH]c2=O)C1,test_scaffolds
CN1CCCC2(CCN(C(=O)c3ccc(-n4cnnc4)nc3)C2)C1=O,test_scaffolds
CCCOCC(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F,test_scaffolds
Cc1cc(C(=O)NCCCNc2cccnc2)c(=O)[nH]c1C,test_scaffolds
Cc1cc2c(cc1-c1cn(Cc3cn4c(n3)SCC4)nn1)OCO2,test_scaffolds
CN(Cc1ccno1)C(=O)c1ccc(-c2ccccc2)[nH]c1=O,test_scaffolds
CN(Cc1cc(-c2cccnc2)no1)C(=O)COCC1CCCCO1,test_scaffolds
COc1cccc(-c2nc(CN3CCOCS3(=O)=O)c(C)o2)c1,test_scaffolds
CC(C)Cc1cc(C(=O)NCc2ccno2)n(C)n1,test_scaffolds
COc1ccccc1OCCCc1ccc(S(N)(=O)=O)cc1F,test_scaffolds
O=C(NCc1ccc2nonc2c1)c1cnc(C2CC2)[nH]c1=O,test_scaffolds
COc1cccc(-c2n[nH]cc2C(=O)NCCc2sccc2C)c1,test_scaffolds
O=C1OCCN1CC(=O)N1CC2CCC1CN(c1ncccn1)C2,test_scaffolds
COc1ccc(O)cc1-c1cn(CC2(Cn3cccn3)CC2)nn1,test_scaffolds
CCc1nc(CCn2cc(-c3ccc(-c4cc[nH]n4)o3)nn2)no1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N(Cc3sccc3C)C3CC3)[nH]n2)o1,test_scaffolds
NC(=O)c1cncc(N2CC(CO)CC(CN3CCOCC3)C2)n1,test_scaffolds
NC(=O)c1cc2c(nc1CCOc1ccc(F)cc1)CCC2,test_scaffolds
Cc1nc2c(NCC3COc4ccccc4O3)ncnc2o1,test_scaffolds
COCCc1nc(CNCc2cc(=O)c3cccc(F)c3[nH]2)no1,test_scaffolds
Cc1cc(CN2CCOC(C)(C)C2)ccc1-n1cncn1,test_scaffolds
COc1cc(CN2CCOC(C)(C)C2)ccc1OCc1ccncc1,test_scaffolds
COc1sc(CN2CCOC(C)(C)C2)cc1Br,test_scaffolds
CC1(C)CN(Cc2cnc3ccc(C#N)cn23)CCO1,test_scaffolds
Cc1ccn2c(CN3CCOC(C)(C)C3)cnc2c1,test_scaffolds
CC1(C)CN(Cc2cccc(-c3cccnc3)c2)CCO1,test_scaffolds
CC1(C)CN(Cc2ccccc2OCc2ccccn2)CCO1,test_scaffolds
CC1(C)CN(Cc2nc(-c3ccccc3)cs2)CCO1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)Nc2c(C)cccc2C)c1,test_scaffolds
CC1(C)CN(CC2=Cc3ccccc3OC2)CCO1,test_scaffolds
Cc1cccn2c(CN3CCOC(C)(C)C3)cnc12,test_scaffolds
CC1(C)CN(Cc2ccc(-n3cncn3)cc2)CCO1,test_scaffolds
CN(C)c1nc(-c2ccccc2)c(CN2CCOC(C)(C)C2)s1,test_scaffolds
CC1(C)CN(Cc2cc(C(N)=O)cs2)CCO1,test_scaffolds
Cc1ccc2ncc(CN3CCOC(C)(C)C3)n2c1,test_scaffolds
CC(C)(CNC(=O)Nc1ccc2c(c1)CCC2)c1ccncc1,test_scaffolds
COCCN1CCN(C(=O)Nc2ccccc2N2CCCC2)CC1=O,test_scaffolds
Cc1ncsc1CN1CCC(C(=O)N2CC(C)OC(C)C2)CC1,test_scaffolds
O=C(c1ccccc1O)N1CCN(Cc2cnc3cnccn23)CC1,test_scaffolds
CCOc1ccc(C2=CCN(C(=O)CCc3cccnc3)CC2)cc1,test_scaffolds
CCOc1ccc(C2=CCN(C(=O)C3CCCOC3)CC2)cc1,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3ccccc3O)CC2)c(C)o1,test_scaffolds
Cc1ncccc1CN1CCN(C(=O)c2ccccc2O)CC1,test_scaffolds
CC1(NC(=O)Nc2ccc3c(c2)NC(=O)CO3)Cc2ccccc2C1,test_scaffolds
CCOc1ccc(C2=CCN(C(=O)CC3CCOCC3)CC2)cc1,test_scaffolds
CCOc1ccc(C2=CCN(C(=O)c3ccnnc3)CC2)cc1,test_scaffolds
CCOc1ccc(C2=CCN(C(=O)c3ccn4ccnc4c3)CC2)cc1,test_scaffolds
CCn1nc(C(=O)OC(c2ccc(F)c(F)c2)C(C)C)ccc1=O,test_scaffolds
CCOc1ccc(C2=CCN(C(=O)c3c[nH]c(=O)cc3C)CC2)cc1,test_scaffolds
Cc1ccnc2nc(C(=O)OC(c3ccc(F)c(F)c3)C(C)C)nn12,test_scaffolds
Cc1ncc(CN2CCOC(C3CCCO3)C2)n1-c1ccccc1,test_scaffolds
CC(C)C(OC(=O)c1ccc(C(N)=O)nc1)c1ccc(F)c(F)c1,test_scaffolds
CC(C)C(OC(=O)c1ccn(C)c(=O)c1)c1ccc(F)c(F)c1,test_scaffolds
CC(=O)N1CCc2cc(NC(=O)N3CC(C)CCC3C)ccc21,test_scaffolds
CCOc1ccc(C2=CCN(C(=O)c3ccc(=O)[nH]c3C)CC2)cc1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)Nc2ccc(CC#N)cc2)c1,test_scaffolds
CC(C)C(OC(=O)c1ccc(=O)n(C)n1)c1ccc(F)c(F)c1,test_scaffolds
CC(C)C(OC(=O)CC1COC(=O)C1)c1ccc(F)c(F)c1,test_scaffolds
CC(C)C(OC(=O)CN1CCCOC1=O)c1ccc(F)c(F)c1,test_scaffolds
CC1CCC(C)N(C(=O)Nc2ccc3c(c2)NC(=O)CS3)C1,test_scaffolds
CC1(NC(=O)Nc2ccccc2N2CCCC2=O)Cc2ccccc2C1,test_scaffolds
CCOc1ccc(C2=CCN(C(=O)c3ccsc3)CC2)cc1,test_scaffolds
CCOc1ccc(C2=CCN(C(=O)c3ccc(=O)n(C)c3)CC2)cc1,test_scaffolds
CCOc1ccc(C2=CCN(C(=O)CCC3CC3)CC2)cc1,test_scaffolds
CCCCn1ncnc1CN(C)Cc1ccccn1,test_scaffolds
CCOc1ccc(C2=CCN(C(=O)C3CCN(C(C)=O)C3)CC2)cc1,test_scaffolds
CCOc1ccc(C2=CCN(C(=O)CCCn3cccc3)CC2)cc1,test_scaffolds
COc1ccc2c(c1)cc(C(=O)N1Cc3cnn(CCO)c3C1)n2C,test_scaffolds
CCOc1ccc(C2=CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)cc1,test_scaffolds
Cn1cnc(CNC(=O)Nc2cc3c(cc2Cl)OCO3)n1,test_scaffolds
CC(C)c1nnc2n1CCN(C(=O)C1CC(=O)N(C3CC3)C1)CC2,test_scaffolds
CN(CC1=CCCOC1)C1CCCN(Cc2ccccc2)C1,test_scaffolds
COCCCC1CCCCN1C(=O)c1ccc2nonc2c1,test_scaffolds
Cc1nc(NCCCn2nc(C)nc2C)c2sccc2n1,test_scaffolds
COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1=O,test_scaffolds
CCOc1ccc(C2=CCN(C(=O)c3cscc3C)CC2)cc1,test_scaffolds
Cc1nc(CCC(=O)N2CCC(O)(C3CCOCC3)C(C)C2)n[nH]1,test_scaffolds
Cn1cnc(CNC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)n1,test_scaffolds
CCNC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1,test_scaffolds
Cn1c(Cn2ccnc2)nnc1C1CCN(c2ncccn2)CC1,test_scaffolds
Cc1cc(C)c2[nH]c(CN3CCNC(=O)C3)cc(=O)c2c1,test_scaffolds
C#Cc1cccc(NC(=O)NCCc2cccc(C(=O)OC)c2)c1,test_scaffolds
Cc1ccc(-c2cc(C(=O)N3CCC4(CC3)COC(=O)O4)[nH]n2)s1,test_scaffolds
CC(C)(CNC(=O)Nc1ccc(-n2cccn2)cc1)c1ccncc1,test_scaffolds
CN(C)C(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1,test_scaffolds
Cn1cnc(CNC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)n1,test_scaffolds
CC1(CNC(=O)NCC2(O)CCOC2)Cc2ccccc2C1,test_scaffolds
C#CCOc1ccccc1CN1CCN(c2nccnc2C#N)CC1C,test_scaffolds
CC(C)c1cc(C(=O)NC2CCCNC2=O)n(C)n1,test_scaffolds
COCC(NC(=O)c1cn2cc(C)ccc2n1)c1ccccn1,test_scaffolds
CC(C)c1nnc(N2CCC3(CCC(=O)N(C4CC4)C3)CC2)s1,test_scaffolds
CCc1cc(N2CCC3(CC2)OCCCC3O)nc(N2CCCC2)n1,test_scaffolds
CCc1ccc(C(=O)N2CCC3(CCC(=O)N(CCCO)C3)CC2)[nH]1,test_scaffolds
O=C(c1cnn2cccnc12)N1CCC(Cc2ccc(CO)cc2)C1,test_scaffolds
CCc1nc(C)c(CC(=O)N2CCC3(CCCN(C)C3=O)C2)c(=O)[nH]1,test_scaffolds
Cc1nc(NCCc2noc(C3CCCC3)n2)c2nc(C)oc2n1,test_scaffolds
CNc1ncc(CN(C)C(=O)Cn2cnc3ccccc3c2=O)cn1,test_scaffolds
O=c1cc(CNC2CCC2)[nH]c2c(Cl)cccc12,test_scaffolds
CCC(C(=O)N(C)Cc1ccccc1-n1cccn1)n1cccn1,test_scaffolds
CC1CN(C(=O)c2c(Cl)c(C(F)(F)F)nn2C)CCC1(C)O,test_scaffolds
Cc1cnc2c(C(=O)N3CC(Oc4ccccc4C)C3)cnn2c1,test_scaffolds
O=C1CCC2(CCCN(c3nccs3)C2)CN1Cc1ccncc1,test_scaffolds
Cc1ccc(-c2noc(-c3ccc(C#CC(C)(C)O)o3)n2)nn1,test_scaffolds
CC(C)C1(O)CN(C(=O)c2nnc3n2CCCCC3)CC1C,test_scaffolds
Cc1nc2ccc(NC(=O)NCc3ncc[nH]3)cc2o1,test_scaffolds
CC1CCC(C)N(C(=O)Nc2ccc3c(c2)CCC(=O)N3)C1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)Nc2ccccc2N(C)C)c1,test_scaffolds
CC(C)(C)c1nc(CN2CCN(CC3=CCCOC3)CC2)cs1,test_scaffolds
Cn1cnc(CNC(=O)Nc2cccc(OC3CCCC3)c2)n1,test_scaffolds
Cc1cc(C)n(-c2ccccc2NC(=O)NCc2ncn(C)n2)n1,test_scaffolds
Cc1cc(NC(=O)NCc2ncc[nH]2)ccc1-n1cnnn1,test_scaffolds
Cn1cnc(CNC(=O)Nc2cccc(Cn3cccn3)c2)n1,test_scaffolds
Cn1cnc(CNC(=O)Nc2ccc3oc(C4CC4)nc3c2)n1,test_scaffolds
Cn1cnc(CNC(=O)Nc2ccc(OC3CCCC3)cc2)n1,test_scaffolds
Cn1cnc(CNC(=O)Nc2ccccc2SC2CCCC2)n1,test_scaffolds
COc1ccc(NC(=O)NCc2ncn(C)n2)cc1OC1CCCC1,test_scaffolds
FC(F)(F)c1nccc(NC(CCn2cncn2)c2ccccc2)n1,test_scaffolds
CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)C1CC(=O)N(C(C)(C)C)C1,test_scaffolds
CN(CCc1cnn(C)c1)C(=O)C1CCN(C(=O)C2CCC2)CC1,test_scaffolds
COc1cccc(OCCc2nccc(OC)n2)c1,test_scaffolds
CN(Cc1cc(=O)c2ccccc2[nH]1)Cc1cc(-c2ccncc2)no1,test_scaffolds
CCCNC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(C)cc1,test_scaffolds
Fc1cccc(Cl)c1Cn1ncnc1CCCn1cncn1,test_scaffolds
CCn1nc(CC(C)C)cc1C(=O)NCc1ccc(C)o1,test_scaffolds
CC1(C)CN(C(=O)CCCN2CCCC2=O)CC1(C)O,test_scaffolds
Cc1cccc(C(C)n2cc(-c3ccc(C)c4ncccc34)nn2)n1,test_scaffolds
Cc1ccccc1COC1CCN(C(=O)CC2CCC2)CC1,test_scaffolds
COCc1cc(CNC(=O)C2COc3ccc(OC)cc3C2)n[nH]1,test_scaffolds
Cc1cc(CN2CC(C)(Cc3ccc4c(c3)OCO4)CCC2=O)no1,test_scaffolds
CCC(C(=O)NCc1nc2c(C)cccc2o1)n1cccn1,test_scaffolds
COc1ccc2c(c1)OCC(C(=O)NCCCn1cnnc1)C2,test_scaffolds
Cc1cc(C2CCCCN2C(=O)c2cc(-c3ccc(C)o3)n[nH]2)no1,test_scaffolds
O=C(NC1CCOCC1)C1CCC(=O)N(CCCc2ccccc2)C1,test_scaffolds
Cc1cc(C(=O)N2CCC(OCc3ccccc3C)CC2)ncn1,test_scaffolds
Cc1ccccc1COC1CCN(C(=O)C(C2CC2)C2CC2)CC1,test_scaffolds
CC1CCc2nc(CN3CCC(C(=O)N(C)C(C)C)CC3)sc2C1,test_scaffolds
Cc1noc(CCC(=O)N2CCC(OCc3ccccc3C)CC2)n1,test_scaffolds
CC(C)N(C)C(=O)C1CCN(Cc2cnc(C3CC3)s2)CC1,test_scaffolds
Cc1ccccc1COC1CCN(C(=O)c2coc3ccccc23)CC1,test_scaffolds
Cc1ccccc1COC1CCN(C(=O)CCN2CCCC2=O)CC1,test_scaffolds
Cc1ccccc1COC1CCN(C(=O)CCC2CCOCC2)CC1,test_scaffolds
CC1CCC(C)N(C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)C1,test_scaffolds
Cc1nn(C)c2ncc(NC(=O)N3CCc4cc(F)ccc4C3)cc12,test_scaffolds
Cc1ccccc1COC1CCN(C(=O)CCC2CC2)CC1,test_scaffolds
Cn1cnc(CNC(=O)Nc2ccccc2-n2cccn2)n1,test_scaffolds
Cc1ccccc1COC1CCN(C(=O)C(C)c2ccsc2)CC1,test_scaffolds
COc1ccc(C(NC(=O)CCC2CCCO2)C2CCOCC2)cc1,test_scaffolds
CN(C(=O)C1CCCN(CC(F)(F)F)C1)c1ncccc1F,test_scaffolds
CNC(=O)c1cccc(NC(=O)C2CCCN(CC(F)(F)F)C2)n1,test_scaffolds
CCn1ccc(C(=O)N2CCCC(c3cc(=O)[nH]c(C)n3)C2)cc1=O,test_scaffolds
O=C(COCc1nc2ccc(F)cc2[nH]1)N1CCCC2(CCOC2)C1,test_scaffolds
CCOC(=O)N1CCC(NC(=O)c2cc(-c3cccn3C)n[nH]2)CC1,test_scaffolds
Cc1[nH]c2c(C)ccc(C)c2c1CC(=O)NCc1ccc(CO)cc1,test_scaffolds
CCCc1nc(C(=O)N2CCC(OC)(c3ccccc3)CC2)cs1,test_scaffolds
O=C(NCCCn1ccc2ccccc21)c1cnc(C2CC2)[nH]c1=O,test_scaffolds
Cc1cc(N2CCC3(O)CCCCC3C2)nc(N)n1,test_scaffolds
Cc1n[nH]c(C)c1CCNC(=O)C(C)Oc1ccc2ccccc2c1,test_scaffolds
CCC(C(=O)NCc1noc(Cc2cccs2)n1)n1cccn1,test_scaffolds
CC1CN(C(=O)c2scc3c2OCCO3)CC1(O)C1CC1,test_scaffolds
CC1(Cc2ccc3c(c2)OCO3)CCC(=O)N(Cc2ccon2)C1,test_scaffolds
COc1cc2c(cc1C(=O)N1CCC(CNC(C)=O)CC1)CCC2,test_scaffolds
CCNc1ncc(C(=O)N2CCN(Cc3ccsc3)CC2)cn1,test_scaffolds
CN(Cc1n[nH]c2c1CCC2)C(=O)C1CC(=O)Nc2ccc(F)cc21,test_scaffolds
CN1CCN(c2nc3ccccc3s2)CC12CCNC(=O)CC2,test_scaffolds
O=C(NC1CCCN(c2ncccn2)C1)c1ccc(-c2cc[nH]n2)cc1,test_scaffolds
CN1CCCC2(CCN(c3ccc(C(F)(F)F)cn3)C2)C1=O,test_scaffolds
CCCc1nc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)cs1,test_scaffolds
CC1CN(C(=O)Cc2ccc3c(c2)OCO3)CCC1(O)C1CC1,test_scaffolds
CCc1nnc(CN2CCN(c3cccc(OC)c3)C(=O)C2)o1,test_scaffolds
O=C(C1CC(=O)N(C2CC2)C1)N1CCCN(c2ccccc2)CC1,test_scaffolds
CCCn1cc(C(=O)NCCSc2nccn2C)c(C)n1,test_scaffolds
O=C(COc1ccc(F)cc1F)NCc1coc(-c2ccccc2)n1,test_scaffolds
O=C(Cn1cnc2ccsc2c1=O)N1CCCC2(CCOC2)C1,test_scaffolds
C=CCN1CC2(CCC1=O)CCN(C(=O)NCc1cccs1)CC2,test_scaffolds
CCNc1ncc(C(=O)NCC2(COC)CCCC2)cn1,test_scaffolds
CCCS(=O)(=O)NC1CCCc2c1cnn2-c1ccc(C)c(C)c1,test_scaffolds
CCCn1ncc(C(=O)NCCn2cc(Cl)cn2)c1C,test_scaffolds
CC(O)CN1CC2(CCC1=O)CCN(S(C)(=O)=O)CC2,test_scaffolds
COc1ccc2c(c1)OCC(Cc1nc(C)cnc1C)C2,test_scaffolds
CC1CN(C(=O)Cc2ccc(S(C)(=O)=O)cc2)CC1(O)C1CC1,test_scaffolds
Cc1nnsc1C(=O)N1CC(C)C(O)(C(C)C)C1,test_scaffolds
Cc1cc(N2CCC3(CCCN(CCO)C3=O)C2)nc(C)c1C#N,test_scaffolds
CCCn1cnnc1CNC(=O)C1COc2cc(OC)ccc2C1,test_scaffolds
CC(=O)N1CCN(c2ncc(F)c(N3CCOCC3)n2)CC(O)C1,test_scaffolds
COc1ccc2c(c1)OCC(CNS(=O)(=O)C1CC1)C2,test_scaffolds
COc1ccc(C(NC(=O)c2cccs2)C2CCOCC2)cc1,test_scaffolds
O=C(NCc1ncc[nH]1)Nc1ccc(CN2CCCC2=O)cc1,test_scaffolds
COc1ccc(C(NC(=O)c2ccco2)C2CCOCC2)cc1,test_scaffolds
Cc1cc(C)n(-c2cccc(NC(=O)NCc3ncn(C)n3)c2)n1,test_scaffolds
COc1ccc(C(NC(=O)C2CCOC2)C2CCOCC2)cc1,test_scaffolds
Cn1cnc(CNC(=O)Nc2ccc(OCC3CCCO3)cc2)n1,test_scaffolds
COc1ccc(C(NC(=O)c2oc(C)cc2C)C2CCOCC2)cc1,test_scaffolds
COc1ccc(C(NC(=O)c2cc(C)c(C)o2)C2CCOCC2)cc1,test_scaffolds
COc1ccc(C(NC(=O)c2n[nH]c(=O)[nH]2)C2CCOCC2)cc1,test_scaffolds
Cn1cnc(CNC(=O)Nc2cccc(Cl)c2-n2cccn2)n1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)c3ccc(C)s3)C2)c1,test_scaffolds
CCCCC(=O)N1CCCC(n2cc(C(=O)OCC)cn2)C1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)c3cccc(F)c3)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)CC(C)(C)C)C2)c1,test_scaffolds
CCCC(C)C(=O)N1CCCC(n2cc(C(=O)OCC)cn2)C1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)CC3CCCCC3)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)CCC(C)C)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)C(C)(C)CC)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)CCC(C)(C)C)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)C3(C)CCCO3)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)C(C)(C)CC(C)C)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)C(C)C)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)c3ccccc3)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)c3ccccc3C)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)CC)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)c3scnc3C)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(C)=O)C2)c1,test_scaffolds
C=CCCC(=O)N1CCCC(n2cc(C(=O)OCC)cn2)C1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)C(C)COC)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)CC(O)C(C)C)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)C(C)(C)C)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)C(CC)CC)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)COC)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)C3CCCO3)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)C(C)OCC)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)C(C)C3CC3)C2)c1,test_scaffolds
CCCC(=O)N1CCCC(n2cc(C(=O)OCC)cn2)C1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)c3ccccc3O)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)c3cccs3)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)c3cccc(C)c3)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)CCOC)C2)c1,test_scaffolds
O=C(NCc1ncc[nH]1)Nc1cccc(C(=O)N2CCCCC2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)C3CCC(C)O3)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)c3ccc(F)cc3)C2)c1,test_scaffolds
CCOCC(=O)N1CCCC(n2cc(C(=O)OCC)cn2)C1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)c3ccccc3F)C2)c1,test_scaffolds
CC1CC1c1ccc(CN2CCOC3CCCCC32)o1,test_scaffolds
Cc1cn2c(CN3CCOC4CCCCC43)c(C)nc2s1,test_scaffolds
c1nc(C2CCC2)sc1CN1CCOC2CCCCC21,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)C3OCCC3C)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)c3ccc(C)cc3)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)c3[nH]c(C)cc3C)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)C(C)CC)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)CC(C)C)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)c3sccc3C)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)c3cccn3C)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)CCn3cncn3)C2)c1,test_scaffolds
O=C(NCc1ncc[nH]1)Nc1cccc(N2CCOCC2)c1,test_scaffolds
CCC1COCCN1Cc1ccc(-n2cncn2)c(C)c1,test_scaffolds
CCC1COCCN1Cc1cnc2ccc(Br)cn12,test_scaffolds
CCC1COCCN1Cc1ccc(-c2ccncc2)cc1F,test_scaffolds
CCC1COCCN1Cc1ccc(OCc2ccncc2)c(OC)c1,test_scaffolds
CCC1COCCN1Cc1cc(OC)ccc1OCc1ccccn1,test_scaffolds
CCC1COCCN1Cc1cc(Br)c(OC)s1,test_scaffolds
CC(CC#N)N1CCN(C(C)c2cccc(F)c2)CC1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)CC(C)C(C)C)C2)c1,test_scaffolds
CCC1COCCN1Cc1cnc2ccc(C#N)cn12,test_scaffolds
CCC1COCCN1Cc1cccc(-c2cccnc2)c1,test_scaffolds
CCC1COCCN1Cc1cnc2cc(C)ccn12,test_scaffolds
CCC1COCCN1Cc1ccccc1OCc1ccccn1,test_scaffolds
CCC1COCCN1Cc1nc(-c2ccccc2)cs1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)Cc3ccc[nH]3)C2)c1,test_scaffolds
CCC1COCCN1CC1=Cc2ccccc2OC1,test_scaffolds
CCC1COCCN1Cc1cnc2c(C)cccn12,test_scaffolds
CCC1COCCN1Cc1ccc(-n2cncn2)cc1,test_scaffolds
COCCN1CCN(C(=O)c2cccc3[nH]ccc23)CC1=O,test_scaffolds
Cn1cnc(CNC(=O)Nc2ccccc2COc2ccccc2)n1,test_scaffolds
CCC1COCCN1Cc1cc(C(N)=O)cs1,test_scaffolds
CCC1COCCN1Cc1cnc2ccc(C)cn12,test_scaffolds
COCCN1CCN(C(=O)C2(c3cccc(Cl)c3)CC2)CC1=O,test_scaffolds
COCCN1CCN(C(=O)COC2CCCCC2)CC1=O,test_scaffolds
COCCN1CCN(C(=O)c2cnns2)CC1=O,test_scaffolds
CCN(Cc1ccc(-c2ccncc2)cc1F)CC(C)C#N,test_scaffolds
CCN(Cc1c[nH]nc1-c1ccc(C)o1)CC(C)C#N,test_scaffolds
COCCN1CCN(C(=O)COC2CCCC(C)C2)CC1=O,test_scaffolds
COCCN1CCN(C(=O)C2(c3cccc(F)c3)CC2)CC1=O,test_scaffolds
COCCN1CCN(C(=O)c2cccc(-n3ccnc3)c2)CC1=O,test_scaffolds
COCCN1CCN(C(=O)COC2CCCCC2C)CC1=O,test_scaffolds
CCN(Cc1cnc(C2CCCC2)s1)CC(C)C#N,test_scaffolds
COCCN1CCN(C(=O)C2CCCc3[nH]ncc32)CC1=O,test_scaffolds
CCN(Cc1nc(-c2ccccc2)cs1)CC(C)C#N,test_scaffolds
CCN(Cc1cccc(-c2ccncc2)c1)CC(C)C#N,test_scaffolds
COCCN1CCN(C(=O)C2(C)CC2(Cl)Cl)CC1=O,test_scaffolds
CCN(Cc1cnc(-c2ccc(C)o2)s1)CC(C)C#N,test_scaffolds
COCCN1CCN(C(=O)Cc2ccc(C)nc2)CC1=O,test_scaffolds
COCCN1CCN(C(=O)c2cc(C3CC3)n(C(C)(C)C)n2)CC1=O,test_scaffolds
CCN(Cc1cn(-c2ccccc2)nc1-c1cccnc1)CC(C)C#N,test_scaffolds
c1ccc(-c2n[nH]c(C3CCCN3Cc3ccccn3)n2)cc1,test_scaffolds
CCN(Cc1c(C)nn(C)c1Oc1cccnc1)CC(C)C#N,test_scaffolds
CCC(CC1CCCC1)C(=O)N1CCN(CCOC)C(=O)C1,test_scaffolds
COCCN1CCN(C(=O)C2(c3ccccc3F)CC2)CC1=O,test_scaffolds
CCC(OC1CCCCC1)C(=O)N1CCN(CCOC)C(=O)C1,test_scaffolds
COCCN1CCN(C(=O)C2(c3ccc(Cl)cc3)CC2)CC1=O,test_scaffolds
CNc1snc(C)c1C(=O)N1CCN(CCOC)C(=O)C1,test_scaffolds
COC(=O)C(C)CN(C)Cc1c[nH]nc1-c1ccc(C)o1,test_scaffolds
O=C1N(C2CCCCC2)CCCC12CCN(S(=O)(=O)C1CC1)C2,test_scaffolds
FC(F)C(F)(F)COCc1nc(-c2cccnn2)no1,test_scaffolds
COC(=O)C(C)CN(C)Cc1cnc(C2CCCC2)s1,test_scaffolds
CCCc1c(C(=O)N2CCN(CCOC)C(=O)C2)[nH]c(C)c1C(C)=O,test_scaffolds
COCCN1CCN(C(=O)C(C)C2CC2)CC1=O,test_scaffolds
COCCN1CCN(C(=O)C(C)c2cccnc2)CC1=O,test_scaffolds
COC(=O)C(C)CN(C)Cc1nc(-c2ccccc2)cs1,test_scaffolds
CC(CO)CNC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
COCCN1CCN(C(=O)c2[nH]c(C)c(C(C)=O)c2C(C)C)CC1=O,test_scaffolds
CC1CN(C(=O)c2ccc[nH]c2=O)CCC1(O)C1CCOCC1,test_scaffolds
CC(Cc1cnccn1)NC(=O)c1ccc2cccc(F)c2n1,test_scaffolds
CCCc1nc(C(=O)N(C)C(C)c2ccncn2)cs1,test_scaffolds
CN1CCCC2(CCN(C(=O)c3cc4cc(F)ccc4n3C)C2)C1=O,test_scaffolds
c1cc(Cn2cc(-c3ccc(C4CCCCO4)s3)nn2)co1,test_scaffolds
COC(=O)C(C)CN(C)Cc1cnc(-c2ccc(C)o2)s1,test_scaffolds
Cc1ncc(C(=O)N2CCCC(c3ccccc3)CC2)c(=O)[nH]1,test_scaffolds
COCCN1CCN(C(=O)C2(c3ccc(F)cc3)CC2)CC1=O,test_scaffolds
Cn1cnc(CNC(=O)Nc2ccc(OC3CCCC3)c(Cl)c2)n1,test_scaffolds
COCCN1CCN(C(=O)C2(c3ccc(C)c(OC)c3)CC2)CC1=O,test_scaffolds
O=C(CCn1cc(Cl)cn1)N1CCC(OCc2cccnc2)CC1,test_scaffolds
COCCn1cnnc1C(C)NC(=O)c1ccc(-c2cc[nH]n2)cc1,test_scaffolds
COCCN1CCN(C(=O)CCc2nc(C3CC3)no2)CC1=O,test_scaffolds
O=C(COc1ccc(F)cc1)N1CCC(Cc2ccc(CO)cc2)C1,test_scaffolds
COCCN1CCN(C(=O)C2(CCOC)CC2)CC1=O,test_scaffolds
CN(CCC(O)c1ccccc1)c1ccnc(C(F)(F)F)n1,test_scaffolds
COCCN1CCN(C(=O)c2[nH]c(C)c(C(C)=O)c2C)CC1=O,test_scaffolds
COc1ccccc1Cc1nc(C)n(-c2ccccn2)n1,test_scaffolds
O=C1OCCN1C1CCN(Cc2cc(=O)c3cccc(F)c3[nH]2)CC1,test_scaffolds
CCc1c(C(=O)N2CCN(CCOC)C(=O)C2)[nH]c(C)c1C(C)=O,test_scaffolds
COCCN1CCN(C(=O)CCCC2CCCC2)CC1=O,test_scaffolds
COc1ccc2c(c1)cc(C(=O)NCCSc1nnnn1C)n2C,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)N(C)CCN1CCCCC1=O,test_scaffolds
CC1CN(C(=O)Cc2ccccn2)CCC1(O)C1CCOCC1,test_scaffolds
CCNc1ncc(C(=O)NCCN2CCOC2=O)cn1,test_scaffolds
COCc1noc(CCNC(=O)C2COc3ccc(OC)cc3C2)n1,test_scaffolds
c1cc(-c2cn(CCn3cccn3)nn2)cc(-c2ccco2)c1,test_scaffolds
CCC(C(=O)N1CCN(c2ccc(C#N)cn2)CC1)n1cccn1,test_scaffolds
Cc1cccnc1CN1CC(C)(c2ccccc2)CCC1=O,test_scaffolds
COCCN1CC(c2ncnn2-c2ccc(Cl)cc2C)CCC1=O,test_scaffolds
Cc1cc2cc(C(=O)N3CC4CC=CCC4C3)ccc2o1,test_scaffolds
Cc1nc(CN2CC(C)(c3ccccc3)CCC2=O)cs1,test_scaffolds
COCCN1CC(CNc2nnc(C(C)(C)C)o2)CC1=O,test_scaffolds
CCn1cc(-c2ncnn2Cc2ccc(Cl)cc2)cn1,test_scaffolds
CCNc1ncc(C(=O)N2CCN(c3ncccn3)CC2)cn1,test_scaffolds
CCOCCn1nc(C)cc1C(=O)N1CCC(C)(O)C(C)(C)C1,test_scaffolds
O=C(NCCc1cn2ccsc2n1)c1cccc(-n2cnnc2)c1,test_scaffolds
CCc1nc(C)sc1CN1CCOCS1(=O)=O,test_scaffolds
CN(C)S(=O)(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1,test_scaffolds
Cn1cnc(S(=O)(=O)N2CC3CCC2CN(c2cnccn2)C3)c1,test_scaffolds
Cc1cc(C(=O)NCCOc2nonc2C)c(=O)[nH]c1C,test_scaffolds
COCCC1(CO)CCCN(C(=O)c2ccc3c(c2)CCC3)C1,test_scaffolds
CCS(=O)(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1,test_scaffolds
COc1ccc(-c2cc(C(=O)NC(C)Cc3cnccn3)[nH]n2)cc1,test_scaffolds
CN(C)c1nc(NC2CCN(C(=O)N3CCCC3)CC2)ncc1F,test_scaffolds
CC1(c2ccccc2)CCCN(S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)C1,test_scaffolds
O=C(NCCC(=O)N1CCc2cc(F)ccc2C1)c1cccs1,test_scaffolds
O=C(CCc1nc2ccccc2s1)N1CCc2cc(F)ccc2C1,test_scaffolds
CCn1ccc(C(=O)N2CCCCC2CCc2cccs2)cc1=O,test_scaffolds
O=C(Cn1c(=O)cnc2ccccc21)N1CCc2cc(F)ccc2C1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Cc1c(C)[nH]c2c(C)ccc(C)c12,test_scaffolds
COc1ccccc1-n1cc(C(=O)NCc2cnn3cccnc23)cn1,test_scaffolds
Cc1ccc(NC(=O)C2CCN(Cc3scnc3C)CC2)nc1,test_scaffolds
CCCCn1nc(C(=O)N2CCc3cc(F)ccc3C2)ccc1=O,test_scaffolds
Cc1cc(CC(=O)N2CC3CCC2CN(C(=O)C2CCC2)C3)on1,test_scaffolds
Cc1nc(-c2cc(C(=O)N3CCc4cc(F)ccc4C3)co2)cs1,test_scaffolds
O=C1NCCN(Cc2cc(=O)c3cccc(Cl)c3[nH]2)C1CCO,test_scaffolds
O=C(CCSc1ccccn1)N1CCc2cc(F)ccc2C1,test_scaffolds
CCC(O)Cn1ncnc1CCc1n[nH]c(C)n1,test_scaffolds
CC(C)c1cc(C(=O)N2CCc3cc(F)ccc3C2)n[nH]1,test_scaffolds
COCCC1(CO)CCCN(C(=O)c2ccccc2N2CCCC2)C1,test_scaffolds
O=C(c1ccc(-n2ccnn2)cc1)N1CCc2cc(F)ccc2C1,test_scaffolds
CC(=O)N1CCC(CCC(=O)N2CCc3cc(F)ccc3C2)CC1,test_scaffolds
Cc1nc(C)c(C(=O)N2CCc3cc(F)ccc3C2)s1,test_scaffolds
Cn1cc(CNC(=O)c2cnc(-c3ccccc3)[nH]c2=O)cn1,test_scaffolds
CC(CNc1cc(C2CC2)ncn1)Oc1cccnc1,test_scaffolds
CC(C)c1ncc(C(=O)N2CCc3cc(F)ccc3C2)s1,test_scaffolds
Cc1nn(C(F)F)c(C)c1CC(=O)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(CCc1nc(-c2ccco2)no1)N1CCc2cc(F)ccc2C1,test_scaffolds
CC1CN(Cc2ccc(-c3ccncc3)cc2F)CC(C(N)=O)O1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(CCCOc1cccnc1)N1CCc2cc(F)ccc2C1,test_scaffolds
NC(=O)NC(CC(=O)N1CCc2cc(F)ccc2C1)c1cccs1,test_scaffolds
CC1CCC(CCC(=O)N2CCc3cc(F)ccc3C2)O1,test_scaffolds
CC1CN(Cc2cccc(-c3cccnc3)c2)CC(C(N)=O)O1,test_scaffolds
CCc1oc2ccccc2c1CN1CC(C)OC(C(N)=O)C1,test_scaffolds
O=C(CCc1ccsc1)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(c1ccc(N2CCNC2=O)cc1)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(NC1CC1)c1ccc(C(=O)N2CCc3cc(F)ccc3C2)cc1,test_scaffolds
O=C(Cn1cc(C2CC2)nn1)N1CCc2cc(F)ccc2C1,test_scaffolds
CCCc1ncc(C(=O)N2CCc3cc(F)ccc3C2)s1,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc21)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(c1cnc(C2CCCO2)s1)N1CCc2cc(F)ccc2C1,test_scaffolds
CC1CN(Cc2ccc(C(C)(C)C)s2)CC(C(N)=O)O1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(c1cnn(-c2ccccc2)n1)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(Cn1ncc(=O)c2ccccc21)N1CCc2cc(F)ccc2C1,test_scaffolds
CCCn1nc(C(=O)N2CCc3cc(F)ccc3C2)ccc1=O,test_scaffolds
CCc1ncc(C(=O)N2CCc3cc(F)ccc3C2)s1,test_scaffolds
O=C(c1cccc(Oc2cnccn2)c1)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(CCc1nc(-c2ccoc2)no1)N1CCc2cc(F)ccc2C1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N1CCc2cc(F)ccc2C1,test_scaffolds
Cc1ncsc1C(=O)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(Cc1ccc(-n2cnnn2)cc1)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(C1CC1c1ccco1)N1CCc2cc(F)ccc2C1,test_scaffolds
Cn1c(=O)n(CC(=O)N2CCc3cc(F)ccc3C2)c2ccccc21,test_scaffolds
Cn1cc(CCCNS(=O)(=O)N2CCC(C(C)(C)C)CC2)cn1,test_scaffolds
CC(C)(C)C1CCN(S(=O)(=O)N2CCOC(C#N)C2)CC1,test_scaffolds
CCC1COCCN1S(=O)(=O)N1CCC(C(C)(C)C)CC1,test_scaffolds
CC(NS(=O)(=O)N1CCC(C(C)(C)C)CC1)C1CCOC1,test_scaffolds
COC(=O)C1CN(Cc2ccc(-c3ccncc3)cc2F)CC(C)O1,test_scaffolds
Cc1nnc(CN(C)S(=O)(=O)N2CCC(C(C)(C)C)CC2)n1C,test_scaffolds
COC(=O)C1CN(Cc2nc(-c3ccccc3)cs2)CC(C)O1,test_scaffolds
CC(C)(C)C1CCN(S(=O)(=O)NC2C=CC(CO)C2)CC1,test_scaffolds
CC(C)COc1ncc(CNC(=O)Cn2cnnn2)cc1Cl,test_scaffolds
Cc1cc(C)c(C(=O)NCc2cnc(OCC(C)C)c(Cl)c2)o1,test_scaffolds
CC(C)COc1ncc(CNC(=O)c2ccco2)cc1Cl,test_scaffolds
Cc1cc(C(=O)NCc2cnc(OCC(C)C)c(Cl)c2)on1,test_scaffolds
CC(C)(C)C1CCN(S(=O)(=O)NC2(C(N)=O)CC2)CC1,test_scaffolds
CC(C)(C)C1CCN(S(=O)(=O)NC2CC3CCC2O3)CC1,test_scaffolds
Cc1cc(C(=O)NCc2cnc(OCC(C)C)c(Cl)c2)[nH]n1,test_scaffolds
CC(C)COc1ncc(CNC(=O)CC2CCC2)cc1Cl,test_scaffolds
Cc1ccoc1C(=O)NCc1cnc(OCC(C)C)c(Cl)c1,test_scaffolds
CC1OCCN(S(=O)(=O)N2CCC(C(C)(C)C)CC2)C1C,test_scaffolds
CC(C)COc1ncc(CNC(=O)C2CC3CCC2O3)cc1Cl,test_scaffolds
CC(C)COc1ncc(CNC(=O)C2CCCC2)cc1Cl,test_scaffolds
Cc1cc(CN2CC(C)OCC2C)ccc1-n1cncn1,test_scaffolds
CC1CN(Cc2cnc3ccc(Br)cn23)C(C)CO1,test_scaffolds
CC1CN(Cc2ccc(-c3ccncc3)cc2F)C(C)CO1,test_scaffolds
Cn1cc(C2(C)CN(Cc3cccc4[nH]ccc34)CCO2)cn1,test_scaffolds
COc1cc(CN2CC(C)OCC2C)ccc1OCc1ccncc1,test_scaffolds
COc1sc(CN2CC(C)OCC2C)cc1Br,test_scaffolds
Cc1ccn2c(CN3CC(C)OCC3C)cnc2c1,test_scaffolds
CC1CN(Cc2cccc(-c3cccnc3)c2)C(C)CO1,test_scaffolds
CC1CN(Cc2nc(-c3ccccc3)cs2)C(C)CO1,test_scaffolds
CC1CN(CC2=Cc3ccccc3OC2)C(C)CO1,test_scaffolds
Cc1cccn2c(CN3CC(C)OCC3C)cnc12,test_scaffolds
Cn1cc(C(=O)CC2CCCN2S(=O)(=O)c2ccccn2)cn1,test_scaffolds
CC1CN(Cc2ccc(-n3cncn3)cc2)C(C)CO1,test_scaffolds
CC1CN(Cc2cc(C(N)=O)cs2)C(C)CO1,test_scaffolds
Cc1ccc2ncc(CN3CC(C)OCC3C)n2c1,test_scaffolds
COC(=O)C1(NS(=O)(=O)N2CCC(C(C)(C)C)CC2)CC1,test_scaffolds
Cc1ccc(-c2noc(COCC(F)(F)C(F)F)n2)nn1,test_scaffolds
CC(C)N1CCCC2(CCN(C(=O)c3ccc(N(C)C)nc3)C2)C1=O,test_scaffolds
CCCc1cc(C(=O)N2CCC(CCn3cccn3)CC2)[nH]n1,test_scaffolds
Cn1cccc1-c1cc(C(=O)NC2CCOCC2)[nH]n1,test_scaffolds
COc1nccc(N2CCCC(CO)(CC3CC3)C2)c1C#N,test_scaffolds
COC(C)(C)C(=O)N1CC(Nc2ccc(C#N)cn2)C(C2CC2)C1,test_scaffolds
Cc1ccc(CNC(=O)C(c2cccnc2)N2CCOCC2)o1,test_scaffolds
O=C1CN(C(=O)NC(c2cccc(C(F)(F)F)c2)C2CC2)CCN1,test_scaffolds
CC(C)(C)N1CC(C(=O)N2CCN(CCn3cccc3)CC2)CC1=O,test_scaffolds
CC(C)(C)N1CC(C(=O)N2CC(OCc3ccccc3)C2)CC1=O,test_scaffolds
O=C1NCCN1CCNc1ncnc2cccc(F)c12,test_scaffolds
CC(C)C1(O)CN(C(=O)CCCN2CCCC2=O)CC1C,test_scaffolds
CCn1nc(CC(C)C)cc1C(=O)NCc1cn2cccnc2n1,test_scaffolds
O=C1NCC(C(=O)N2CCCC(c3ccccc3)(c3ccccc3)C2)N1,test_scaffolds
CN1CCN(C(=O)C2CCC(=O)N(CCCc3ccccc3)C2)CC1,test_scaffolds
Cc1cnn(CCCN2CCOCS2(=O)=O)c1,test_scaffolds
CCn1ncnc1C(C)Nc1cc(C2CC2)ncn1,test_scaffolds
CC1CN(c2ccccc2)C(=O)CN1Cc1noc(-c2ccccc2)n1,test_scaffolds
O=C1CCCCN1CCc1nc(-c2cccnn2)no1,test_scaffolds
Cc1nc2ccc(C(=O)N3CC(C)C(O)(C(C)C)C3)cc2o1,test_scaffolds
Cc1cc(C)c(CNC(=O)c2cc(CC(C)C)nn2C)cn1,test_scaffolds
CCNC(=O)N1CCC(c2nnc(Cn3cccn3)n2C2CC2)CC1,test_scaffolds
COCCC1(O)CCN(C(=O)COc2cccc(OC)c2)CC1C,test_scaffolds
CC(C)(C)c1nnc(N2CCC(CN3CCCC3=O)CC2)o1,test_scaffolds
CC1CCc2sc(C(=O)N3CCc4n[nH]cc4C3)cc2C1,test_scaffolds
C=CCC1(CO)CCCN(C(=O)c2nc(C)ncc2Cl)C1,test_scaffolds
Cc1nc(C(C)N(C)C(=O)c2cccc(OCC(N)=O)c2)c(C)s1,test_scaffolds
CSc1ncc(C(=O)N2CCCC(c3cc(=O)[nH]c(C)n3)C2)cn1,test_scaffolds
CCC(NC(=O)c1c[nH]nc1-c1ccccc1)c1ncnn1CC,test_scaffolds
Cc1ccc(-n2ncc3c2CCCC3NS(=O)(=O)N(C)C)cc1C,test_scaffolds
Cn1c(C(=O)N2CCC3(CCCNC3=O)C2)cc2cccc(Cl)c21,test_scaffolds
O=C(Cn1ccnc1)N1CC2CCC(C1)N(Cc1cscn1)C2=O,test_scaffolds
Cc1ccc(C#N)c(N2CCC3(CCCN(C)C3=O)C2)n1,test_scaffolds
C=CCC1(CO)CCCN(C(=O)COc2cccc(F)c2)C1,test_scaffolds
CCc1ocnc1C(=O)N1CCC(O)(C2CCOCC2)C(C)C1,test_scaffolds
CN(C)C(C(=O)NCc1ccc(O)cc1)c1ccccc1F,test_scaffolds
COCCCC1CCCN(C(=O)c2ccn(C)c(=O)c2)C1,test_scaffolds
COc1cccc(C2CCN2C(=O)c2cccc(Cn3cccn3)c2)c1,test_scaffolds
Cc1nc(C(C)C)sc1C(=O)NCC(O)COC1CCCCC1,test_scaffolds
COCCN1CCN(C(=O)C2(c3ccccc3)CC2)CC1=O,test_scaffolds
COCCN1CCN(C(=O)c2cccn2C(C)C)CC1=O,test_scaffolds
COCCN1CCN(C(=O)c2cccc3c2ccn3C)CC1=O,test_scaffolds
COCCN1CCN(C(=O)c2[nH]c(C)cc2C)CC1=O,test_scaffolds
Cn1cnc(CNC(=O)Nc2ccc3c(c2)OC(C)(C)O3)n1,test_scaffolds
COCCN1CCN(C(=O)C(c2ccccc2)C2CC2)CC1=O,test_scaffolds
O=C(CCc1cccnc1)N1CC=C(c2ccccc2Cl)CC1,test_scaffolds
O=C(C1CCCOC1)N1CC=C(c2ccccc2Cl)CC1,test_scaffolds
O=C(CC1CCOCC1)N1CC=C(c2ccccc2Cl)CC1,test_scaffolds
O=C(c1ccnnc1)N1CC=C(c2ccccc2Cl)CC1,test_scaffolds
NC(=O)Cn1cc(C(=O)N2CC=C(c3ccccc3Cl)CC2)nn1,test_scaffolds
O=C(Cn1cc(C2CC2)nn1)N1CC=C(c2ccccc2Cl)CC1,test_scaffolds
O=C(c1ccn2ccnc2c1)N1CC=C(c2ccccc2Cl)CC1,test_scaffolds
Cc1cc(=O)[nH]cc1C(=O)N1CC=C(c2ccccc2Cl)CC1,test_scaffolds
Cc1csc(=O)n1CC(=O)N1CC=C(c2ccccc2Cl)CC1,test_scaffolds
Cc1[nH]c(=O)ccc1C(=O)N1CC=C(c2ccccc2Cl)CC1,test_scaffolds
O=C(c1ccsc1)N1CC=C(c2ccccc2Cl)CC1,test_scaffolds
Cn1cc(C(=O)N2CC=C(c3ccccc3Cl)CC2)ccc1=O,test_scaffolds
CC(=O)N1CCC(C(=O)N2CC=C(c3ccccc3Cl)CC2)C1,test_scaffolds
O=C(CCCn1cccc1)N1CC=C(c2ccccc2Cl)CC1,test_scaffolds
O=C(c1ccc2[nH]cnc2c1)N1CC=C(c2ccccc2Cl)CC1,test_scaffolds
CCC(=O)N1CCC(C(=O)N2CC=C(c3ccccc3Cl)CC2)C1,test_scaffolds
Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)NCc1ncn(C)n1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)Cc2ccn[nH]2)c1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)C2(C)CCCO2)c1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)C2CCCc3[nH]ncc32)c1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)c2ccc3nnc(C)n3c2)c1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)c2cnc3[nH]nc(C)c3c2)c1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)c2nccnc2N)c1,test_scaffolds
CC(C)Cc1ccc(C(=O)C2CCN(Cc3cnnn3C)CC2)cc1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)Cc2cc(C)[nH]n2)c1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)c2ccc3nncn3c2)c1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)C2(c3ccccc3)CC2)c1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)c2cn3cccnc3n2)c1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)c2cccc(=O)n2C)c1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)c2ncoc2C)c1,test_scaffolds
CC1CCC(C)N(C(=O)Nc2ccc(-n3ccnn3)cc2)C1,test_scaffolds
COc1ccc2cc(NC(=O)NCc3ncc[nH]3)ccc2n1,test_scaffolds
Cn1cnc(CNC(=O)Nc2cc(C(C)(C)C)on2)n1,test_scaffolds
Cn1cnc(CNC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)n1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)Nc2ccc(F)c(C#N)c2)c1,test_scaffolds
N#Cc1ccc(Oc2cccc(NC(=O)NCc3ncc[nH]3)c2)cc1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)Nc2nnc3ccccn23)ccn1,test_scaffolds
CC1(NC(=O)Nc2nnc3ccccn23)Cc2ccccc2C1,test_scaffolds
Cn1cnc(CNC(=O)Nc2cc(F)ccc2-n2cccn2)n1,test_scaffolds
O=C(NCc1ncc[nH]1)Nc1cc(F)ccc1OCC1CCCO1,test_scaffolds
N#Cc1ccc(OC2CCC(NC(=O)CCC3CCCO3)CC2)nc1,test_scaffolds
Cc1cc(C(=O)NC2CCC(Oc3ccc(C#N)cn3)CC2)ncn1,test_scaffolds
CC(c1ccc(NC(=O)NCc2ncn(C)n2)cc1)N1CCOCC1,test_scaffolds
CC(C)(CNC(=O)Nc1ccccc1-c1ccncc1)c1ccncc1,test_scaffolds
Cn1cnc(CNC(=O)Nc2cccc(Oc3ccncc3)c2)n1,test_scaffolds
O=C(NCCc1cnccn1)C1CC(=O)N(C2CC2)C1,test_scaffolds
CCN1CC(C(=O)NCCOCc2ccccc2)CCC1=O,test_scaffolds
CCC(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1,test_scaffolds
Cc1n[nH]c(C)c1CCc1cccc(C(=O)NC2CC2)c1,test_scaffolds
O=C(CCN1CCOCC1)N1CCC(Cc2ccc(CO)cc2)C1,test_scaffolds
c1ccc2c(c1)CC(n1cc(-c3ncc[nH]3)nn1)C2,test_scaffolds
O=C1CCC2(CCOC2)CN1CCc1c(F)cccc1Cl,test_scaffolds
O=C(c1c[nH]nc1-c1ccccc1)N1CC2CCCC2(CO)C1,test_scaffolds
Cc1nnc(CCNC(=O)Cn2nc(C)c3ccccc3c2=O)s1,test_scaffolds
CCC(C(=O)N(C)Cc1nc(-c2ccncc2)no1)n1cccn1,test_scaffolds
CCN(Cc1cnn(CC)c1)C(=O)c1cc(-c2ccc(F)cc2)n[nH]1,test_scaffolds
Cc1n[nH]c(C)c1CCN(C)C(=O)C1CCN(C(=O)C2CCC2)CC1,test_scaffolds
O=C1CCC2(CCOC2)CN1CCc1cccc(C(F)(F)F)c1,test_scaffolds
CC(C)=CCCC1(C)CCC(=O)N(Cc2cc(C)on2)C1,test_scaffolds
CCS(=O)(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1C,test_scaffolds
COc1sc(CN2CC(CO)OCC2C)cc1Br,test_scaffolds
CC(C)Cc1cc(C(=O)N(C)C(C)c2cccnc2)n(C)n1,test_scaffolds
O=C(CC1CCc2ccccc21)NCCc1ccccn1,test_scaffolds
Cc1cc(C(=O)N2CCC(O)(C3CCOCC3)C(C)C2)c(C)o1,test_scaffolds
N#Cc1cccnc1N1CCC2(CCCN(CCO)C2=O)C1,test_scaffolds
Cc1ncc(C(=O)N2CCCCC2CCc2ccc(O)cc2)s1,test_scaffolds
COCCCC1(CO)CCCN(C(=O)CC2CCCC2)C1,test_scaffolds
CCc1ccccc1OC1CN(C(=O)CCc2n[nH]c(C)n2)C1,test_scaffolds
CCCCNC(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F,test_scaffolds
CCNC(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1,test_scaffolds
Cc1cccc(-c2nc(CN3CCOCS3(=O)=O)c(C)o2)c1,test_scaffolds
CC(c1nc2ccccc2[nH]1)n1cc(COCc2ccccc2)nn1,test_scaffolds
CCc1nnc(CN(CC)C(=O)C2CCC(=O)N(C3CCCC3)C2)o1,test_scaffolds
O=C(NCCCc1ccccn1)c1c[nH]nc1-c1ccccc1,test_scaffolds
CC(C)N1CCCC2(CCN(c3ccc(C(F)(F)F)cn3)C2)C1=O,test_scaffolds
c1cnc(N2CCCN(c3nnc(C4CC4)o3)CC2)nc1,test_scaffolds
N#Cc1cccc(N2CCC3(CCCN(CCO)C3=O)C2)n1,test_scaffolds
CN(C)c1nc(N2CCC(c3cc[nH]n3)CC2)ncc1F,test_scaffolds
O=C(c1ccc(-c2ccccc2Cl)o1)N1CC(c2ccccn2)C1,test_scaffolds
Cc1nc(N)cc(N(C)Cc2nc3c(s2)CCCC3)n1,test_scaffolds
CC(C)=CCC1(CO)CCCN(C(=O)c2cc(C3CC3)no2)C1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)c1cccc2[nH]ccc12,test_scaffolds
CS(=O)(=O)N1CCCCC1C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(c2)COC3)c(C)n1-c1nccs1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)c1cncn1-c1ccccc1,test_scaffolds
CC(Oc1ccccc1NC(=O)NCc1ncc[nH]1)c1ccccc1,test_scaffolds
O=C(COC1CCCCC1)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(CCn1nc2ccccn2c1=O)Nc1ccc2c(c1)COC2,test_scaffolds
CC1CCCC(OCC(=O)Nc2ccc3c(c2)COC3)C1,test_scaffolds
CC1CCCCC1OCC(=O)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(COCC1CCOC1)Nc1ccc2c(c1)COC2,test_scaffolds
Cn1c(=O)[nH]c2cc(C(=O)Nc3ccc4c(c3)COC4)ccc21,test_scaffolds
CCc1cc(NC(=O)NCc2ccnc(OC(C)(C)C)c2)n(C)n1,test_scaffolds
CCC(=O)N1CCCCC1C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
CCCC(=O)N1CCCCC1C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
CC(C)(C)n1nc(C(=O)Nc2ccc3c(c2)COC3)cc1C1CC1,test_scaffolds
COc1cc(C)sc1C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
CC(C)c1cnc(-c2ccc(NC(=O)NCc3ncn(C)n3)cc2)o1,test_scaffolds
CCCC(=O)N1CCC(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
Cc1nnc(-c2ccc(C(=O)Nc3ccc4c(c3)COC4)cc2)o1,test_scaffolds
O=C(CN1CCCOC1=O)Nc1ccc2c(c1)COC2,test_scaffolds
Cc1ccc(Nc2cccc(C(=O)Nc3ccc4c(c3)COC4)c2)nn1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)C1CCCOC1c1ccccc1,test_scaffolds
CCc1ccsc1C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)c1n[nH]c2ccccc2c1=O,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)c1cccc(-c2ncn[nH]2)c1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(c2)COC3)sc1C,test_scaffolds
CN(C)C(=O)c1cc(NC(=O)N2CCc3cc(F)ccc3C2)ccn1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)c1cccc2cc[nH]c12,test_scaffolds
CN(C)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
COc1ccc(Cl)cc1NCCC(=O)Nc1ccc2c(c1)COC2,test_scaffolds
CC(=O)N(Cc1ccc(NC(=O)N2CC(C)CCC2C)cc1)C1CC1,test_scaffolds
C#CCN1CCC(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
NC(=O)c1csc(C(=O)Nc2ccc3c(c2)COC3)c1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)C1CC(=O)N(C2CCCCCC2)C1,test_scaffolds
CCN(CC)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
Cn1ccc2c(C(=O)Nc3ccc4c(c3)COC4)cccc21,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)c1sccc1OC(F)F,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)c1ccc(C(=O)c2cc[nH]c2)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)c1cc(-c2ccc3c(c2)CCO3)no1,test_scaffolds
Cn1c(C(=O)Nc2ccc3c(c2)COC3)cccc1=O,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)C1CCN(CC(F)(F)F)CC1,test_scaffolds
Cc1cc(=O)c(C(=O)Nc2ccc3c(c2)COC3)nn1-c1ccccc1,test_scaffolds
CC(=O)c1csc(C(=O)Nc2ccc3c(c2)COC3)c1,test_scaffolds
Cc1ccc(N2CCCC2)c(C(=O)Nc2ccc3c(c2)COC3)c1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)C1CCc2cn[nH]c2C1,test_scaffolds
CC(C)c1nnc(CCC(=O)Nc2ccc3c(c2)COC3)o1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)c1ccnc(OC2CCC2)c1,test_scaffolds
COc1csc(C(=O)Nc2ccc3c(c2)COC3)c1,test_scaffolds
O=C(CCc1cccnc1)N1CCC(OCc2ccccc2F)CC1,test_scaffolds
O=C(CCc1ccncc1)N1CCC(OCc2ccccc2F)CC1,test_scaffolds
O=C(COC1CCCCC1)N1CCC(OCc2ccccc2F)CC1,test_scaffolds
O=C(Nc1cnn(CC2CCCO2)c1)N1CCc2cc(F)ccc2C1,test_scaffolds
CC1(NC(=O)Nc2cnn(CC3CCCO3)c2)Cc2ccccc2C1,test_scaffolds
O=C(CC1CCC1)N1CCC(OCc2ccccc2F)CC1,test_scaffolds
Cc1cc(C(=O)N2CCC(OCc3ccccc3F)CC2)ncn1,test_scaffolds
O=C(C(C1CC1)C1CC1)N1CCC(OCc2ccccc2F)CC1,test_scaffolds
Cn1cnc(CNC(=O)Nc2cc(-c3ccccc3)on2)n1,test_scaffolds
CC1(NC(=O)Nc2cnn(-c3ncccn3)c2)Cc2ccccc2C1,test_scaffolds
Cc1noc(CCC(=O)N2CCC(OCc3ccccc3F)CC2)n1,test_scaffolds
CN(C)C(=O)Cn1cnc(NC(=O)N2CCc3cc(F)ccc3C2)n1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)Nc2cccc(C)c2C#N)c1,test_scaffolds
Cn1cnc(CNC(=O)Nc2ccc(OC3CCCC3)c(F)c2)n1,test_scaffolds
O=C(NCc1ncc[nH]1)Nc1cc(-c2ccccc2)ns1,test_scaffolds
CCc1cnc(NC(=O)N2CCc3cc(F)ccc3C2)s1,test_scaffolds
COCc1csc(NC(=O)N2CCc3cc(F)ccc3C2)n1,test_scaffolds
COCc1csc(NC(=O)NC2(C)Cc3ccccc3C2)n1,test_scaffolds
O=C1CCCN1CCC(=O)N1CCC(OCc2ccccc2F)CC1,test_scaffolds
O=C(CCC1CCOCC1)N1CCC(OCc2ccccc2F)CC1,test_scaffolds
CCc1nnc(-c2ccc(NC(=O)N3CC(C)CCC3C)cc2)o1,test_scaffolds
O=C(CCC1CC1)N1CCC(OCc2ccccc2F)CC1,test_scaffolds
COc1ccc2c(c1)OCC(Cc1cncc(N(C)C)n1)C2,test_scaffolds
Cn1nc(-c2ccco2)nc1CN1CC(c2ccccc2)CC1=O,test_scaffolds
Cc1noc(C)c1C(=O)N1CC(CO)C(CN2CCOCC2)C1,test_scaffolds
Cc1cc(C)nc(CCNC(=O)C2CC(=O)N(C3CC3)C2)n1,test_scaffolds
Cc1nc(NCc2nc(Cc3ccccc3)no2)c2nc(C)oc2n1,test_scaffolds
O=C(NCC1COc2ccccc2C1)c1ccc2[nH]c(CO)nc2c1,test_scaffolds
CC(=O)NC1CN(S(=O)(=O)c2ccc(C)cc2F)CC1C1CC1,test_scaffolds
Cc1cccc(C(C(=O)NC2(C(N)=O)CCCC2)N(C)C)c1,test_scaffolds
Cc1ccccc1N1CCCN(c2ccncn2)CC1,test_scaffolds
CCCn1ccnc1-c1cn(C2CCN(C(=O)OCC)CC2)nn1,test_scaffolds
CC(=O)N1CCN(Cc2c(Cl)cncc2Cl)CC(O)C1,test_scaffolds
O=C(CCn1cc(Cl)cn1)N1CCN(CCn2cncn2)CC1,test_scaffolds
O=C1N(CCO)CCCC12CCN(c1ccc(Cl)cn1)C2,test_scaffolds
Cc1ncc(C(=O)N(CCc2ccccc2)Cc2ccccc2)c(=O)[nH]1,test_scaffolds
CC(C)(C)N1CC(C(=O)NCc2nnnn2-c2ccccc2)CC1=O,test_scaffolds
Cc1cccc(C(C(=O)NC2(CO)CCCC2)N(C)C)c1,test_scaffolds
CN(C)C(C(=O)NC1(C(N)=O)CCCC1)c1ccccc1F,test_scaffolds
CC(C)CC(C(N)=O)n1cc(-c2cc(=O)c3ccccc3[nH]2)nn1,test_scaffolds
CC1CN(C(=O)Cc2ccc(F)cc2Cl)CC1(O)C1CC1,test_scaffolds
CCCn1cc(S(=O)(=O)N2CC(C)C(C)(O)C2)cn1,test_scaffolds
Cc1oc(-c2cccc(F)c2)nc1CN1CCOCS1(=O)=O,test_scaffolds
CN(C(=O)CCc1ncnn1-c1cccc(F)c1)C1CCCCC1,test_scaffolds
Cn1c(CO)nnc1C1CCN(c2ncccn2)CC1,test_scaffolds
COCCN1CC(C(=O)N2CCN(c3ncccn3)CC2)CCC1=O,test_scaffolds
COCCCS(=O)(=O)N1CCN(CC2CC=CCC2)CC1,test_scaffolds
COCCCS(=O)(=O)N1CCN(Cc2c(F)cccc2F)CC1,test_scaffolds
CCCN(Cc1ccco1)C(=O)c1c[nH]nc1-c1cccc(F)c1,test_scaffolds
Cc1cc2cc(C(=O)NCc3ccc4c(c3)n(C)c(=O)n4C)ccc2o1,test_scaffolds
COc1ccccc1-c1cc(Cn2cc(C3CCOC3)nn2)on1,test_scaffolds
Cc1nc(N2CCCC2)nc(CC2CCCO2)c1C,test_scaffolds
CC1(C)CN(Cc2ncccn2)CCC1(O)CN1CCOCC1,test_scaffolds
O=C(c1cn2ccsc2n1)N1CCN(C(=O)N2CCOCC2)CC1,test_scaffolds
O=C(C1CCC1)N1CCC(C(=O)N2CCCC2c2nccs2)CC1,test_scaffolds
Cc1nc(CNC(=O)c2c[nH]nc2-c2ccccc2)cc(=O)[nH]1,test_scaffolds
COCc1cc(CNc2ccnc(C(F)(F)F)n2)n[nH]1,test_scaffolds
COc1ccc(S(=O)(=O)N2CC(C)C(C)(O)C2)cc1OC,test_scaffolds
CC(C)Cc1cc(C(=O)NCCC(=O)N2CCCC2)n(C)n1,test_scaffolds
CCOc1ccccc1CCCN1CC2(CCOC2)CCC1=O,test_scaffolds
O=C(NCc1cn2cccnc2n1)C1CCN(C(=O)C2CCC2)CC1,test_scaffolds
Cc1nnc(N2CCN(C)C(c3ccccc3)C2)o1,test_scaffolds
c1ccc(CCn2ncnc2-c2cnccn2)cc1,test_scaffolds
Cc1ccc(C(C(=O)NC2(CO)CCCC2)N(C)C)cc1,test_scaffolds
CCCc1nc(C)c(CNC(=O)c2sc(C(C)C)nc2C)s1,test_scaffolds
COCCC1(CO)CCCN(C(=O)c2ccn(C)c(=O)c2)C1,test_scaffolds
O=C(NCCCN1CCOCC1)c1ccc(C2CCCO2)s1,test_scaffolds
Cc1cnc(CNC(=O)c2ccc(-c3ccccc3Cl)o2)cn1,test_scaffolds
O=C1CCC2(CCOC2)CN1CCc1cnn(-c2ccccc2)c1,test_scaffolds
CC(Cn1cccn1)C(=O)N1CCC2(CCC(=O)N(C3CC3)C2)CC1,test_scaffolds
CC(C)(C)c1ncc(C(=O)N2CCN(CC3CCCO3)CC2)c(=O)[nH]1,test_scaffolds
Cc1nc(CC(=O)N2CC3CCC2CN(S(C)(=O)=O)C3)cs1,test_scaffolds
c1ccc(-c2cn(CCN3CCOCC3)nn2)c(Cn2cccn2)c1,test_scaffolds
COC(=O)N1CCC(c2nnc(Cn3cncn3)n2C2CC2)CC1,test_scaffolds
C=CCC1(CO)CCCN(C(=O)CCc2n[nH]c(C)n2)C1,test_scaffolds
Cc1ccccc1N1CCCN(C(=O)C2CC(=O)N(C3CC3)C2)CC1,test_scaffolds
CCCNC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccccc1,test_scaffolds
Cc1nnc(-c2ccc(NC(=O)N3CC(C)CCC3C)cc2)o1,test_scaffolds
CC(C(=O)N1CCC(OCc2ccccc2F)CC1)c1ccsc1,test_scaffolds
O=C(CCc1cccnc1)N1CCC(OCc2ccc(F)cc2)CC1,test_scaffolds
O=C(CCc1ccncc1)N1CCC(OCc2ccc(F)cc2)CC1,test_scaffolds
O=C(COC1CCCCC1)N1CCC(OCc2ccc(F)cc2)CC1,test_scaffolds
O=C(NCc1ncc[nH]1)Nc1ccccc1C#Cc1ccccc1,test_scaffolds
O=C(NCc1ncc[nH]1)Nc1ccc(OCc2ccccn2)c(F)c1,test_scaffolds
CCOC(=O)c1ccsc1NC(=O)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(CC1CCC1)N1CCC(OCc2ccc(F)cc2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCC(OCc3ccc(F)cc3)CC2)ncn1,test_scaffolds
O=C(C(C1CC1)C1CC1)N1CCC(OCc2ccc(F)cc2)CC1,test_scaffolds
Cc1noc(CCC(=O)N2CCC(OCc3ccc(F)cc3)CC2)n1,test_scaffolds
O=C(NCc1ncc[nH]1)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
COC(=O)c1cccc(CCNC(=O)Nc2ccc(F)cc2C#N)c1,test_scaffolds
O=C1CCCN1CCC(=O)N1CCC(OCc2ccc(F)cc2)CC1,test_scaffolds
O=C(CCC1CCOCC1)N1CCC(OCc2ccc(F)cc2)CC1,test_scaffolds
CC1CCC(C)N(C(=O)Nc2nn(C(C)(C)C)cc2C#N)C1,test_scaffolds
O=C(CCC1CC1)N1CCC(OCc2ccc(F)cc2)CC1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)Nc2cccnn2)ccn1,test_scaffolds
O=C1CC(c2ccccc2)N(Cc2ccsc2)CCN1,test_scaffolds
CC(C(=O)N1CCC(OCc2ccc(F)cc2)CC1)c1ccsc1,test_scaffolds
Cc1ccn(-c2ccccc2NC(=O)NCc2ncn(C)n2)n1,test_scaffolds
CC1CCC(C)N(C(=O)Nc2ccccc2OC2CCOC2)C1,test_scaffolds
COC(=O)c1csc(NC(=O)N2CCc3cc(F)ccc3C2)c1,test_scaffolds
CN1CCCC2(CCN(c3cccc(C#N)n3)C2)C1=O,test_scaffolds
CCOc1cccc(CN2CCN(C(=O)c3cc(C)no3)CC2)c1,test_scaffolds
Cc1nc(CC(C)C)c(NC(=O)NCC(C)(C)c2ccncc2)s1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3cc(F)cc(F)c3)CC2)on1,test_scaffolds
CCCCc1ccc(-c2cn(Cc3ccncc3)nn2)s1,test_scaffolds
Cc1oc(-c2ccc(F)cc2)nc1CN1CCOCS1(=O)=O,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccc(F)c(Cl)c3)CC2)on1,test_scaffolds
COc1c(C)cc(CN2CCN(C(=O)c3cc(C)no3)CC2)cc1C,test_scaffolds
CC1CN(C(=O)CN(C)c2ccccc2)CCC1(O)C1CCOCC1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3cc(C)no3)CC2)cc1O,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3cccc(C)c3C)CC2)on1,test_scaffolds
CCc1c(C)nn(CCNC(=O)c2cc(-c3cccn3C)n[nH]2)c1C,test_scaffolds
CCCN1CCCC2(CCN(C(=O)c3cc(=O)cc(C)o3)C2)C1=O,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccc(F)cc3C)CC2)on1,test_scaffolds
C#CCOc1ccccc1CN1CCN(C(=O)c2cc(C)no2)CC1,test_scaffolds
CCCOc1cccc(CN2CCN(C(=O)c3cc(C)no3)CC2)c1,test_scaffolds
Cc1nc(C(C)N(C)C(=O)c2c(F)ccc(C)c2Cl)c(C)s1,test_scaffolds
CCn1cc(CNC(=O)c2ccc(-c3ccccc3Cl)o2)cn1,test_scaffolds
CC(CO)NC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
Cc1cccc(C)c1OC1CN(C(=O)c2cccn2C)C1,test_scaffolds
O=C(c1ccns1)N1CCC2(CCCN(C3CCCCC3)C2=O)C1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccc(S(C)=O)cc3)CC2)on1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3cnc(C4CCC4)s3)CC2)on1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3cc(F)c(F)cc3F)CC2)on1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccc(C)c(F)c3)CC2)on1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3c(F)cccc3F)CC2)on1,test_scaffolds
Cc1cc(CC(C)NC(=O)c2cccc(Cn3cccn3)c2)[nH]n1,test_scaffolds
O=C(NCc1ncc[nH]1)Nc1ccc2cc(Br)ccc2c1,test_scaffolds
COc1cccc(CCN2CC3(CCOC3)CCC2=O)c1,test_scaffolds
O=C(c1ccc[nH]1)N1CC2CCC1CN(c1ncccn1)C2,test_scaffolds
CCc1ccc(C(=O)N2CCC3(CCC(=O)N(CCOC)C3)CC2)[nH]1,test_scaffolds
CC(C)CCn1ccc(NC(=O)N2CC(C)CCC2C)n1,test_scaffolds
c1ccc(COCc2cn(C3CC3c3ccccc3)nn2)cc1,test_scaffolds
O=C(Nc1ccc(F)nc1)N1CCC(OCc2ccc(F)cc2)CC1,test_scaffolds
O=C(Nc1ccc(F)nc1)N1CCC(OCc2ccccc2F)CC1,test_scaffolds
Cc1ccccc1COC1CCN(C(=O)Nc2ccc(F)nc2)CC1,test_scaffolds
CC1CCC(C)N(C(=O)Nc2ccc(-c3nnc(N(C)C)o3)cc2)C1,test_scaffolds
COC(C)C(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
CCC(=O)NCC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)c1cc(CC(C)C)no1,test_scaffolds
COc1ccc2c(C)c(C(=O)NC(C)Cc3cc(C)n[nH]3)oc2c1,test_scaffolds
COCCC1(CO)CCCN(c2nc(N(C)C)nc3c2CCCC3)C1,test_scaffolds
COCCC1(O)CCN(S(=O)(=O)N2CCCCCC2)CC1C,test_scaffolds
Cc1ccccc1CC(=O)N1CCC2(CCCN(CC3CC3)C2=O)C1,test_scaffolds
CCN1CC(C(=O)NCC2(c3ccccc3)CCCCC2)CC1=O,test_scaffolds
CCN1CC(C(=O)N2CCC(O)(c3cccnc3)CC2)CC1=O,test_scaffolds
CCN1CC(C(=O)NCc2csc(-c3ncccn3)n2)CCC1=O,test_scaffolds
Cc1nc(N)cc(NCCCc2ccccc2F)n1,test_scaffolds
Cc1cccc(=O)n1CCCNC(=O)c1ccc(C2CCCO2)s1,test_scaffolds
CCN(Cc1cnn(CC)c1)C(=O)C(c1cccc(C)c1)N(C)C,test_scaffolds
COc1ccc2c(c1)C(C(=O)NCCCn1cc(C)cn1)CC(=O)N2,test_scaffolds
CCCc1nc(C(=O)N2CCN(Cc3noc(C)n3)CC2)cs1,test_scaffolds
CCCn1ncc(C(=O)N(C)Cc2cccc3cnccc23)c1C,test_scaffolds
O=C(NC1COC2(CCCCC2)C1)c1cn2ccsc2n1,test_scaffolds
CC1CN(C2CCN(Cc3cccn3C)CC2)CCO1,test_scaffolds
COCC(C)C(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
CC(C)C(O)CC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
C#CCOCCC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
CC(=O)N(C)CC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
O=C(NC1CCCC1c1ccccc1C(F)(F)F)c1cc[nH]n1,test_scaffolds
CCOC(C)C(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
CN(C)c1nc2ccc(NC(=O)NCc3ncc[nH]3)cc2o1,test_scaffolds
Cc1ccc(NC(=O)N2CCC(OCc3ccc(F)cc3)CC2)cn1,test_scaffolds
Cc1ccc(NC(=O)N2CCC(OCc3ccccc3F)CC2)cn1,test_scaffolds
Cc1ccc(NC(=O)N2CCC(OCc3ccccc3C)CC2)cn1,test_scaffolds
COC(=O)NCC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
CC(=O)NCC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
CCOCC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
Cc1ccc(-n2cc(C)cn2)c(NC(=O)NCc2ncn(C)n2)c1,test_scaffolds
CCOCCC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
O=C(NC1CCCC1c1ccccc1C(F)(F)F)c1n[nH]c(=O)[nH]1,test_scaffolds
CC1CCC(C)N(C(=O)Nc2ccn(CC(F)(F)F)n2)C1,test_scaffolds
Cc1ccn2c(=O)c(C(=O)N3CCc4cc(F)ccc4C3)cnc2c1,test_scaffolds
CNc1ncc(C(=O)N2CCc3cc(F)ccc3C2)s1,test_scaffolds
Cc1cc(NC(=O)N2CC(C)CCC2C)nn1C,test_scaffolds
Cn1nc(C(=O)N2CCc3cc(F)ccc3C2)ccc1=O,test_scaffolds
COCCn1nc(C(=O)N2CCc3cc(F)ccc3C2)ccc1=O,test_scaffolds
O=C(c1cnc2ccccn2c1=O)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(c1ccccc1-n1cccn1)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(c1ccc(=O)n(-c2ccccc2)n1)N1CCc2cc(F)ccc2C1,test_scaffolds
CC1CCC(C)N(C(=O)Nc2nn(C(C)C)cc2C#N)C1,test_scaffolds
O=C(CCC1CCCO1)N1CCc2cc(F)ccc2C1,test_scaffolds
CC1CN(C(C(=O)N2CCc3cc(F)ccc3C2)C(C)C)CC(C)O1,test_scaffolds
CN1CCOC(C(=O)N2CCc3cc(F)ccc3C2)C1,test_scaffolds
O=C(c1ccc2[nH]ncc2c1)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(Cc1cc2ccccc2[nH]c1=O)N1CCc2cc(F)ccc2C1,test_scaffolds
Cc1cc(C(=O)N2CCc3cc(F)ccc3C2)nn1C(C)(C)C,test_scaffolds
CCc1ncsc1C(=O)N1CCc2cc(F)ccc2C1,test_scaffolds
COCc1nc(C)c(C(=O)N2CCc3cc(F)ccc3C2)s1,test_scaffolds
O=C(c1cccc(-n2cccn2)c1)N1CCc2cc(F)ccc2C1,test_scaffolds
COCCN1CCN(C(=O)Nc2cccc(-c3ncco3)c2)CC1=O,test_scaffolds
CC(C)c1cc(C(=O)N2CCc3cc(F)ccc3C2)nn1C,test_scaffolds
Cc1c(C(=O)N2CCc3cc(F)ccc3C2)cnn1-c1ccccn1,test_scaffolds
Cc1ccc2ncc(C(=O)N3CCc4cc(F)ccc4C3)c(=O)n2c1,test_scaffolds
COc1cccc(-c2n[nH]cc2C(=O)NCCOc2nonc2C)c1,test_scaffolds
CC(C)Cc1cc(C(=O)NCc2ccccc2Cn2cccn2)on1,test_scaffolds
CCc1nc(N2CCC3(CCC(=O)N(CCOC)C3)CC2)no1,test_scaffolds
CCn1nc(C(=O)N2CCc3cc(F)ccc3C2)ccc1=O,test_scaffolds
CCC(CC)C(C(=O)N1CCc2cc(F)ccc2C1)N1CCOCC1,test_scaffolds
CN(CC1(CO)CCOCC1)C(=O)c1cc(-c2ccccc2O)n[nH]1,test_scaffolds
O=C(Cn1ncc2ccccc2c1=O)N1CC2CCCC2(CO)C1,test_scaffolds
O=C(NCCS(=O)(=O)N1CCCC1)c1ccc2nccn2c1,test_scaffolds
O=C(NCCCOc1cccnc1)c1ccc2sccc2c1,test_scaffolds
Cc1cc2cc(C(=O)N3CCCC3c3nccs3)ccc2o1,test_scaffolds
O=C(CCn1ccc2ccccc21)N1CCc2cc(F)ccc2C1,test_scaffolds
CCCCN1CCN(Cc2cc(=O)c3cc(C)ccc3[nH]2)CC1=O,test_scaffolds
Cc1cc(C(=O)NCCN2CCc3ccccc32)c(=O)[nH]c1C,test_scaffolds
Cc1ccncc1NC(=O)N1CCC(OCc2ccc(F)cc2)CC1,test_scaffolds
Cc1ccncc1NC(=O)N1CCC(OCc2ccccc2F)CC1,test_scaffolds
Cc1ccccc1COC1CCN(C(=O)Nc2cnccc2C)CC1,test_scaffolds
Cc1cc2cc(C(=O)NC3CCCc4sc(C)nc43)ccc2o1,test_scaffolds
CNc1cc(C(=O)N2CC(C)C(O)(C3CCC3)C2)ccn1,test_scaffolds
Cc1ccc2nc(C(=O)N(C)CCC(O)c3ccccc3)cn2c1,test_scaffolds
CCc1nc(N2CCC3(CCC(=O)N(CCCO)C3)CC2)no1,test_scaffolds
Cc1nnnn1-c1cccc(C(=O)N(C)Cc2noc(C(C)C)n2)c1,test_scaffolds
COc1ccccc1-c1nc(CN2CCOCS2(=O)=O)c(C)o1,test_scaffolds
COc1ccc2oc(CN3CC4(CCOC4)CCC3=O)nc2c1,test_scaffolds
Cc1ccc2c(C)c(C(=O)NCc3nc(-c4ncccn4)no3)oc2c1,test_scaffolds
O=C(c1ccc(-n2cnnc2)cc1)N1CCc2cc(F)ccc2C1,test_scaffolds
Cc1cc(NCCC(=O)N2CCCC2)nc(-c2ccccc2O)n1,test_scaffolds
CCCC1(CO)CCCN(c2cc(C(=O)N3CCCC3)ccn2)C1,test_scaffolds
O=C(c1ccc2nccn2c1)N1CCCCC1CO,test_scaffolds
COc1ccnc(N2CCC3(CCCN(CC4CC4)C3=O)C2)n1,test_scaffolds
O=C(NCCc1nc(Cc2ccccc2)no1)c1ccc2nccn2c1,test_scaffolds
COCCN1CCCC2(CCN(C(=O)Cc3cnc[nH]c3=O)C2)C1=O,test_scaffolds
CC1(c2ccccc2)CCC(=O)N(CCC(=O)N2CCCC2)C1,test_scaffolds
COc1nc(C)c(C(=O)N(C)Cc2cc(-c3cccnc3)no2)s1,test_scaffolds
CC1=C(C(=O)N2CCc3cc(F)ccc3C2)CCCO1,test_scaffolds
O=C(c1ccnc(-n2ccnc2)c1)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(c1cn2cccnc2n1)N1CCc2cc(F)ccc2C1,test_scaffolds
CC1CCC(C)N(C(=O)Nc2ccc(Oc3cccnc3)nc2)C1,test_scaffolds
COC(C)c1nc(C)c(C(=O)N2CCc3cc(F)ccc3C2)s1,test_scaffolds
O=C(c1cccc(Nc2cnccn2)c1)N1CCc2cc(F)ccc2C1,test_scaffolds
C=CCNc1ncc(C(=O)N2CCc3cc(F)ccc3C2)s1,test_scaffolds
Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CCc2cc(F)ccc2C1,test_scaffolds
CC(=O)N1CCOCC1C(=O)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(c1ccc(-c2ccco2)[nH]c1=O)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(c1cc2c([nH]c1=O)CCCC2)N1CCc2cc(F)ccc2C1,test_scaffolds
Cc1n[nH]c(SCC(=O)N2CCc3cc(F)ccc3C2)n1,test_scaffolds
O=C(c1cnn(-c2ccc(F)cc2)n1)N1CCc2cc(F)ccc2C1,test_scaffolds
CCNc1ncc(C(=O)N2CCc3cc(F)ccc3C2)s1,test_scaffolds
Cc1cc(NC(=O)NCc2ccnc(OC(C)(C)C)c2)ccn1,test_scaffolds
Cc1cc(NC(=O)N2CCc3cc(F)ccc3C2)ccn1,test_scaffolds
Cc1cnccc1NC(=O)NCc1ccnc(OC(C)(C)C)c1,test_scaffolds
Cc1cnccc1NC(=O)N1CCc2cc(F)ccc2C1,test_scaffolds
COc1ccc(F)cc1NC(=O)NC1CCOC2(CCCC2)C1,test_scaffolds
COc1ccc(F)cc1NC(=O)N1CCC2(CCC2)C1,test_scaffolds
COc1ccc(F)cc1NC(=O)N(C)C1CCC(CO)CC1,test_scaffolds
COCCn1nc(C)c(NC(=O)Nc2cc(F)ccc2OC)c1C,test_scaffolds
COc1ccc(F)cc1NC(=O)Nc1cnn(CC(C)C)c1,test_scaffolds
COc1ccc(F)cc1NC(=O)NCCOCc1ccccc1,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2cc(F)ccc2OC)c1C,test_scaffolds
COc1ccc(F)cc1NC(=O)NC1C2CCOC2C1(C)C,test_scaffolds
COc1ccc(F)cc1NC(=O)NC(C)C(O)c1ccc(F)cc1,test_scaffolds
COC(=O)C1CCC(NC(=O)Nc2cc(F)ccc2OC)CC1,test_scaffolds
COc1ccc(F)cc1NC(=O)N1CCCC1C1CCC1,test_scaffolds
COc1ccc(F)cc1NC(=O)Nc1cnn(C)c1,test_scaffolds
COc1ccc(F)cc1NC(=O)NC(C)C1CCCO1,test_scaffolds
COc1cccc(OCCNC(=O)Nc2cc(F)ccc2OC)c1,test_scaffolds
COc1ccccc1CCNC(=O)Nc1cc(F)ccc1OC,test_scaffolds
COc1ccc(F)cc1NC(=O)NC1C2CCOC2C12CCCC2,test_scaffolds
COc1ccc(F)cc1NC(=O)N(C)C(C)Cc1ccc(O)cc1,test_scaffolds
CNC(=O)C1CCCCC1NC(=O)Nc1cc(F)ccc1OC,test_scaffolds
COc1ccc(F)cc1NC(=O)NC1CCC(O)CC1,test_scaffolds
COc1ccc(F)cc1NC(=O)N(C)CCOCc1ccccc1,test_scaffolds
COc1ccc(F)cc1NC(=O)N(C)C1CCC1,test_scaffolds
COc1ccc(F)cc1NC(=O)NCC(C)Oc1ccccc1OC,test_scaffolds
COc1ccc(F)cc1NC(=O)NC(C)Cn1cncn1,test_scaffolds
CCn1c(=NC(=O)c2cc(C)on2)[nH]c2cc(Br)ccc21,test_scaffolds
COc1ccc(C(O)CNC(=O)Nc2cc(F)ccc2OC)cc1,test_scaffolds
CCn1c(=NC(=O)Cc2ccn[nH]2)[nH]c2cc(Br)ccc21,test_scaffolds
COc1ccc(F)cc1NC(=O)N1CCCCCC1,test_scaffolds
COc1ccc(CCNC(=O)Nc2cc(F)ccc2OC)cc1,test_scaffolds
COc1ccc(F)cc1NC(=O)NC1(C)CCC1,test_scaffolds
COc1ccc(F)cc1NC(=O)NCC1(C)CCCO1,test_scaffolds
CCC1(NC(=O)Nc2cc(F)ccc2OC)CCC1,test_scaffolds
COc1ccc(F)cc1NC(=O)N(CC(O)c1ccccc1)C1CC1,test_scaffolds
COc1ccc(F)cc1NC(=O)NC1CC(=O)N(C(C)(C)C)C1,test_scaffolds
COc1ccc(F)cc1NC(=O)N1CCCC(c2nc(C)no2)C1,test_scaffolds
COc1cc(C(=O)N2CCN(Cc3cc(C)oc3C)CC2)ccc1C,test_scaffolds
CCn1c(=NC(=O)c2cnccn2)[nH]c2cc(Br)ccc21,test_scaffolds
COc1ccc(OCCNC(=O)Nc2cc(F)ccc2OC)cc1,test_scaffolds
COc1ccc(F)cc1NC(=O)NCC1CCCO1,test_scaffolds
COc1ccc(F)cc1NC(=O)NCCOc1ccccc1,test_scaffolds
COc1ccc(F)cc1NC(=O)NC1CCCC(C(N)=O)C1,test_scaffolds
COc1ccc(F)cc1NC(=O)NC(C)CC(O)c1ccco1,test_scaffolds
CC(C)c1cc(C(=O)N2CCCC2c2cccnc2)nc2ncnn12,test_scaffolds
Cc1cc(CC(C)NC(=O)c2cc(=O)[nH]c3ccccc23)[nH]n1,test_scaffolds
CNc1nc(C(=O)N2CC(C)(C)C(C)(O)C2)cs1,test_scaffolds
COCCN1CCCC2(CCN(C(=O)c3ccc(N)nc3)C2)C1=O,test_scaffolds
CN1CCCC2(CCN(C(=O)CCc3ccc(F)cc3)C2)C1=O,test_scaffolds
CCCc1nc(C(=O)N(C)Cc2cc(CC)no2)cs1,test_scaffolds
COc1ccc(F)cc1NC(=O)NCCc1ccc(NC(C)=O)cc1,test_scaffolds
CC1CN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1(C)O,test_scaffolds
COc1ccc(C(=O)NC2CN(S(C)(=O)=O)CC2C2CC2)o1,test_scaffolds
CCc1nc(CN(C)Cc2cc(=O)c3cc(C)ccc3[nH]2)no1,test_scaffolds
O=C(NC1CCCCC1)N1CC(CO)C(CN2CCOCC2)C1,test_scaffolds
CCc1ccccc1OC1CN(C(=O)c2ncoc2C2CC2)C1,test_scaffolds
COc1ccc(F)cc1NC(=O)N(C)Cc1c(C)noc1C,test_scaffolds
CCn1c(=NC(=O)c2ccon2)[nH]c2cc(Br)ccc21,test_scaffolds
CCC(NC(=O)Nc1cc(F)ccc1OC)c1c(C)noc1C,test_scaffolds
COc1ccc(F)cc1NC(=O)NCC(O)c1cccc(C)c1,test_scaffolds
CCCCn1ncc(NC(=O)Nc2cc(F)ccc2OC)c1C,test_scaffolds
COc1ccc(F)cc1NC(=O)NC1CCC(CO)CC1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)CSc2ccncc2)ccn1,test_scaffolds
COc1ccc(F)cc1NC(=O)NCC(OC)c1ccc(F)cc1,test_scaffolds
COc1ccc(F)cc1NC(=O)NCC(=O)OC1CCCCC1,test_scaffolds
COc1ccc(F)cc1NC(=O)NC1CCC(=O)N(C)C1,test_scaffolds
COc1ccc(F)cc1NC(=O)NC1CC(=O)N(CC(F)(F)F)C1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)CC2C=CCC2)ccn1,test_scaffolds
COc1ccc(F)cc1NC(=O)NC(C)c1c(C)noc1C,test_scaffolds
COc1ccc(F)cc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
COc1ccc(F)cc1NC(=O)NCCc1cccc(O)c1,test_scaffolds
COc1ccc(F)cc1NC(=O)NCC(=O)N1CCc2ccccc21,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)c2ccn(C3CCCC3)n2)ccn1,test_scaffolds
COc1ccc(F)cc1NC(=O)Nc1c[nH]nc1C,test_scaffolds
COc1ccc(F)cc1NC(=O)NCC(OC)c1ccccc1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)C2OCCc3ccccc32)ccn1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)CNC(=O)c2ccccc2)ccn1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)c2ccncc2)ccn1,test_scaffolds
COc1ccc(F)cc1NC(=O)NCC(O)c1ccc(Cl)cc1,test_scaffolds
CCC(NC(=O)Nc1cc(F)ccc1OC)C1CCCO1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)C2CC2c2ccccc2)ccn1,test_scaffolds
COc1ccc(F)cc1NC(=O)NC1CCCCC1C(N)=O,test_scaffolds
COc1ccc(F)cc1NC(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
CCOc1cc(C(=O)NCc2ccnc(OC(C)(C)C)c2)ccn1,test_scaffolds
COc1ccc(F)cc1NC(=O)NCc1ncc(C(C)(C)C)o1,test_scaffolds
COc1ccc(F)cc1NC(=O)NCCOc1ccc(C#N)cc1,test_scaffolds
COc1ccc(F)cc1NC(=O)NC1CCCCC1OC,test_scaffolds
COc1ccc(F)cc1NC(=O)N1CCC2(C1)OCCO2,test_scaffolds
CN1CCOC(C(=O)NCc2ccnc(OC(C)(C)C)c2)C1,test_scaffolds
CNC(=O)c1cccc(CCNC(=O)Nc2cc(F)ccc2OC)c1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)C2CC2c2ccc(F)cc2)ccn1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)c2[nH]nc3c2CCCC3)ccn1,test_scaffolds
COc1ccc(F)cc1NC(=O)N(C)CCOc1ccccc1OC,test_scaffolds
COc1ccc(F)cc1NC(=O)NCc1nc(C)c(C)o1,test_scaffolds
COc1cccc(CCNC(=O)Nc2cc(F)ccc2OC)c1,test_scaffolds
COc1ccc(F)cc1NC(=O)NCc1ccc(-n2cccn2)cc1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)C2CCNC(=O)C2)ccn1,test_scaffolds
OCc1ccc(CN2CCCC2Cc2cccc(F)c2)o1,test_scaffolds
COc1ccc(F)cc1NC(=O)NC1CCC(OC(C)C)CC1,test_scaffolds
COc1ccc(C(O)C(C)NC(=O)Nc2cc(F)ccc2OC)cc1,test_scaffolds
COc1ccc(F)cc1NC(=O)NCCc1nc[nH]n1,test_scaffolds
COc1ccc(F)cc1NC(=O)Nc1c(C)nn(C)c1OC,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cc(F)ccc1OC,test_scaffolds
COc1ccc(F)cc1NC(=O)Nc1ccc(OC2CCOC2)cc1,test_scaffolds
COc1ccc(F)cc1NC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
CN(C)c1cc(C(=O)NCc2ccnc(OC(C)(C)C)c2)ccn1,test_scaffolds
CC(C(=O)NCc1ccnc(OC(C)(C)C)c1)c1cccs1,test_scaffolds
COc1ccc(F)cc1NC(=O)NC1CCN(c2ccccc2)C1,test_scaffolds
Cc1cc(=O)[nH]cc1C(=O)NCc1ccnc(OC(C)(C)C)c1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)c2cc3occc3[nH]2)ccn1,test_scaffolds
COc1ccc(F)cc1NC(=O)Nc1cnn(C(C)(C)C)c1,test_scaffolds
COc1ccc(F)cc1NC(=O)N(C)CC1CCCO1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)C2CC3CCC2C3)ccn1,test_scaffolds
COc1ccc(F)cc1NC(=O)NC(C)Cc1ccc(O)cc1,test_scaffolds
Cc1csc(=O)n1CC(=O)NCc1ccnc(OC(C)(C)C)c1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)c3c(O)cccc3O)CC2)n1,test_scaffolds
Cc1sc(=O)n(CC(=O)NCc2ccnc(OC(C)(C)C)c2)c1C,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)C2CC2c2cccc(F)c2)ccn1,test_scaffolds
COc1ccc(F)cc1NC(=O)NCc1ccn(C2CCCC2)n1,test_scaffolds
COc1ccc(F)cc1NC(=O)N1CCOC(C2CCCO2)C1,test_scaffolds
COc1ccc(F)cc1NC(=O)NC1CC=CC1,test_scaffolds
CC(C(=O)NCc1ccnc(OC(C)(C)C)c1)n1cccc1,test_scaffolds
Cc1[nH]c(=O)ccc1C(=O)NCc1ccnc(OC(C)(C)C)c1,test_scaffolds
CCCn1cc(NC(=O)Nc2cc(F)ccc2OC)cn1,test_scaffolds
COc1cc(CCNC(=O)Nc2cc(F)ccc2OC)ccc1O,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)c2n[nH]c3c2CCC3)ccn1,test_scaffolds
CCCOC1CCCN(C(=O)Nc2cc(F)ccc2OC)CC1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)c2ccc3nncn3c2)ccn1,test_scaffolds
CCOC(=O)C1CCC(NC(=O)Nc2cc(F)ccc2OC)CC1,test_scaffolds
COc1ccc(F)cc1NC(=O)NCC1CC=CCC1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)C2CC3CCC2O3)ccn1,test_scaffolds
Cc1coc(-c2cccc(NC(=O)c3c(O)cccc3O)c2)n1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)C2CC2c2ccccc2F)ccn1,test_scaffolds
Cn1cc(C(=O)NCc2ccnc(OC(C)(C)C)c2)ccc1=O,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)c2ccnc(F)c2)ccn1,test_scaffolds
CC(C)C(Oc1cccc(Cl)c1)C(=O)NCc1nccc(N)n1,test_scaffolds
CSc1cc(C(=O)NCc2ccnc(OC(C)(C)C)c2)ccn1,test_scaffolds
Cc1ccc(CC(=O)NCc2ccnc(OC(C)(C)C)c2)s1,test_scaffolds
Cc1cc(C(=O)NCc2cnc(OCC(C)C)c(Cl)c2)ncn1,test_scaffolds
CC(C)COc1ncc(CNC(=O)c2ccnn2C)cc1Cl,test_scaffolds
CC(C)COc1ncc(CNC(=O)c2cc[nH]n2)cc1Cl,test_scaffolds
Cc1cc(C(=O)NCc2cnc(OCC(C)C)c(Cl)c2)n(C)n1,test_scaffolds
c1ccc(-n2cccn2)c(CNc2ccccc2OC2CCOC2)c1,test_scaffolds
Cc1nn(Cc2ccccc2)c(C)c1CNc1ccccc1CO,test_scaffolds
Cc1cc(NC(=O)N2CCN(C(=O)CO)CC2)c2ncccc2c1,test_scaffolds
C=C(C)COCCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)N(C)C(C)CC#N)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)N2CCN(CCO)CC2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCC(C)CCO)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCC(=O)NC2CCCCC2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCCNC(=O)C(C)(C)C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCC(=O)NCC(F)(F)F)c2ncccc2c1,test_scaffolds
COCc1cccc(CNC(=O)Nc2cc(C)cc3cccnc23)c1,test_scaffolds
Cc1cc(NC(=O)N(C)Cc2ccc3c(c2)OCO3)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCCCOCC(C)C)c2ncccc2c1,test_scaffolds
COCCNC(=O)CNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
COCCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
C=CCCOCCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)N2CCN(C(=O)C(C)O)CC2)c2ncccc2c1,test_scaffolds
CCC(C)(CCO)NC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CNC(=O)CN1CCN(C(=O)Nc2cc(C)cc3cccnc23)CC1,test_scaffolds
Cc1cc(NC(=O)NC2CCOC2c2ccccc2)c2ncccc2c1,test_scaffolds
COCCN(CCC#N)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCN(CCC#N)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCC(C)(C)CC(C)O)c2ncccc2c1,test_scaffolds
COCC(O)CNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)N(CCCO)CC(C)(C)C)c2ncccc2c1,test_scaffolds
CCOCCN(CC)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCc2cnn(C)c2)c2ncccc2c1,test_scaffolds
COCCC(C)NC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
COCCCCCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NC(C)C(=O)NC(C)(C)C)c2ncccc2c1,test_scaffolds
CCCNC(=O)CCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
COCCN(Cc1ccccc1)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCc2ccc(C(N)=O)cc2)c2ncccc2c1,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)Nc2cc(C)cc3cccnc23)c1,test_scaffolds
CCN(CC)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
COCCN(CCOC)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCOC(=O)CCCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)N(C)Cc2cnn(C)c2)c2ncccc2c1,test_scaffolds
COc1ccccc1CNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCCCO)c2ncccc2c1,test_scaffolds
COc1cccc(CNC(=O)Nc2cc(C)cc3cccnc23)c1,test_scaffolds
CC(=O)NCCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCC(C)(C)C(O)C(C)C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)N2CCOCC2C2CC2)c2ncccc2c1,test_scaffolds
COC(=O)C(C)CNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)N(C)CC(F)F)c2ncccc2c1,test_scaffolds
CNC(=O)C(C)CN(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCc2cc(C#N)ccc2F)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCC(CCO)CC(C)C)c2ncccc2c1,test_scaffolds
CCC(C)(C)NC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCCOC(=O)CCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCC(=O)OC(C)C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)N(CCO)CCc2ccccc2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCC(C)(C)O)c2ncccc2c1,test_scaffolds
CCC(CC)C(O)CNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCC(O)COCC(C)C)c2ncccc2c1,test_scaffolds
CCC(C)NC(=O)C(C)NC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
COCCCN(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
COCC(O)CN(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCN(CC)C(=O)CCCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCCCNS(C)(=O)=O)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)N2CCCC2c2ccncc2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCCCc2[nH]nc(N)c2C#N)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCc2cnn(C)c2C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NC(C)C(=O)OC(C)(C)C)c2ncccc2c1,test_scaffolds
CNC(=O)C(C)(C)CNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)N(C)C(C)C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCCC(O)c2ccccc2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCCC(O)C(C)C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCC(C)CN2CCOCC2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCC(C)(O)c2ccccc2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)N(C)CCC(F)(F)F)c2ncccc2c1,test_scaffolds
CCCN(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCCOCC(C)C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCCCOC(C)C)c2ncccc2c1,test_scaffolds
COCC(=O)N1CCN(C(=O)Nc2cc(C)cc3cccnc23)CC1,test_scaffolds
COCCN(CC(C)C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)N(C)Cc2c(C)noc2C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NC(C)CN2CCOCC2)c2ncccc2c1,test_scaffolds
COCC(O)CCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCCCN2CCOCC2)c2ncccc2c1,test_scaffolds
CNC(=O)CCCN(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCCCNC(=O)C(C)C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NC(C)CCO)c2ncccc2c1,test_scaffolds
CCC(NC(=O)Nc1cc(C)cc2cccnc12)c1c(C)noc1C,test_scaffolds
C#CCN1CCN(C(=O)Nc2cc(C)cc3cccnc23)CC1,test_scaffolds
CCOC(=O)CCC(C)NC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cccc(C(O)CNC(=O)Nc2cc(C)cc3cccnc23)c1,test_scaffolds
C=CC(C)NC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NC2C=CCCC2)c2ncccc2c1,test_scaffolds
COC(=O)c1cccc(CNC(=O)Nc2cc(C)cc3cccnc23)c1,test_scaffolds
CCC(CO)N1CCN(C(=O)Nc2cc(C)cc3cccnc23)CC1,test_scaffolds
CCOC(=O)C(C)CNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
COCC(C)(CCO)NC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)N(C)c2c(C)noc2C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NC(C)c2cnn(C)c2)c2ncccc2c1,test_scaffolds
CCN(CC(C)C#N)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NC(C)c2c(C)noc2C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NC(c2nc(C)no2)C(C)C)c2ncccc2c1,test_scaffolds
COCCN(CCO)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCCC(O)CNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCc2cccc(OCC#N)c2)c2ncccc2c1,test_scaffolds
CCCCN(CCOC)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCCc2cccc(O)c2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)N2CCN(CC(F)F)CC2)c2ncccc2c1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)Nc2cc(C)cc3cccnc23)cc1,test_scaffolds
Cc1cc(NC(=O)NCc2ccc(O)cc2)c2ncccc2c1,test_scaffolds
CCC(C)N(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCCC(=O)N(C)C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCc2cccc(C(N)=O)c2)c2ncccc2c1,test_scaffolds
Cc1ccc(C(O)CNC(=O)Nc2cc(C)cc3cccnc23)cc1,test_scaffolds
Cc1cc(NC(=O)NCc2cccc(C#N)c2)c2ncccc2c1,test_scaffolds
COCc1ccc(CNC(=O)Nc2cc(C)cc3cccnc23)cc1,test_scaffolds
Cc1cc(NC(=O)N2CCN(C(=O)N(C)C)CC2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)N(C)CC(=O)NC(C)(C)C)c2ncccc2c1,test_scaffolds
CCC(C)NC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)N(C)Cc2ccccc2)c2ncccc2c1,test_scaffolds
COc1ccc(CNC(=O)Nc2cc(C)cc3cccnc23)cc1,test_scaffolds
COCCCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
COc1ccc(CN(C)C(=O)Nc2cc(C)cc3cccnc23)cc1,test_scaffolds
CCOC(=O)CC(C)CNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)N2CCC(Oc3cccnc3)C2)c2ncccc2c1,test_scaffolds
CCCC(C)(CO)NC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCC(COC)NC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)N(C)CCN2CCOCC2)c2ncccc2c1,test_scaffolds
CCc1noc(CN(C)C(=O)Nc2cc(C)cc3cccnc23)n1,test_scaffolds
Cc1cc(NC(=O)NCCNC(=O)OC(C)(C)C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCCCOCC(F)(F)F)c2ncccc2c1,test_scaffolds
CCOCCCCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
COCc1ccccc1CNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCC(C)N2CCOCC2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCC(C)C)c2ncccc2c1,test_scaffolds
COCC(C)NC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NC(C)C(C)C)c2ncccc2c1,test_scaffolds
CCNC(=O)C(C)(C)CNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NC(CO)CC(C)(C)C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCC(C)c2c(C)noc2C)c2ncccc2c1,test_scaffolds
C#CCCCCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
C#CCn1cc(CN(C)C(=O)Nc2cc(C)cc3cccnc23)cn1,test_scaffolds
CCC(O)CCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCc1noc(CC)c1CNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCCC(C)O)c2ncccc2c1,test_scaffolds
CC=CCCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCC(C)N2CCOCC2C)c2ncccc2c1,test_scaffolds
CCC(=O)N1CCN(C(=O)Nc2cc(C)cc3cccnc23)CC1,test_scaffolds
CCCCOCCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NC(C)Cc2ccc(O)cc2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCCc2cccnc2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)N(C)Cc2cccc(C#N)c2)c2ncccc2c1,test_scaffolds
CC(=O)NCCCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)N2CCN(S(C)(=O)=O)CC2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)N(C)CCNC(=O)C(C)C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCCN2CCOCC2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NC(C(N)=O)C(C)(C)C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NC(CCC#N)c2ccccc2)c2ncccc2c1,test_scaffolds
COC(=O)C(C)(C)CNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NC(C)CC(O)c2ccccc2)c2ncccc2c1,test_scaffolds
CCOC(=O)CC(C)NC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CNC(=O)C(C)NC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)N2CCOC(c3ccco3)C2)c2ncccc2c1,test_scaffolds
COC(CNC(=O)Nc1cc(C)cc2cccnc12)C(C)(C)C,test_scaffolds
CCC(CC)(CCO)CNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
COC(C)(C)CC(C)NC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
C=CCCCN(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NC(C)Cc2c(C)noc2C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NC(CO)c2ccccc2)c2ncccc2c1,test_scaffolds
CC(=O)NCCCN(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCC(O)c2ccccc2C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCCc2c(C)noc2C)c2ncccc2c1,test_scaffolds
COCCN1CCN(C(=O)NC(C)c2ccccc2C)CC1=O,test_scaffolds
COCCN1CCN(C(=O)NC(C)c2ccc(F)cc2F)CC1=O,test_scaffolds
CCOCCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCC(C)(C)C(N)=O)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)N(C)Cc2ccc(C#N)cc2)c2ncccc2c1,test_scaffolds
CCNC(=O)CNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCCNC(=O)CNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCCCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCCCN(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCOC(=O)N1CCN(C(=O)Nc2cc(C)cc3cccnc23)CC1,test_scaffolds
CCOCCCNC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NCc2cccs2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)NCC(C)(C)N2CCOCC2)c2ncccc2c1,test_scaffolds
CC1(NC(=O)NCCCN2CCOCC2)Cc2ccccc2C1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)NCCC(C)C)C2)c1,test_scaffolds
CCC(NC(=O)N1CCN(CCOC)C(=O)C1)c1ccc(C)cc1,test_scaffolds
COCCN1CCN(C(=O)NCc2ccccc2C)CC1=O,test_scaffolds
CC1(NC(=O)NCCCn2cnc3ccccc32)Cc2ccccc2C1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)N1CCc2ccc(F)cc2C1,test_scaffolds
Cc1c(NC(=O)Nc2ccc3c(c2)COC3)cnn1CCC(C)C,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)Nc1ccccc1OC1CCOC1,test_scaffolds
CC(=O)N1CCC(NC(=O)Nc2ccc3c(c2)COC3)C1,test_scaffolds
COC(=O)Cc1cccc(NC(=O)Nc2ccc3c(c2)COC3)c1,test_scaffolds
CCOCCC1(CNC(=O)Nc2ccc3c(c2)COC3)CCC1,test_scaffolds
COCCn1nc(C)c(NC(=O)Nc2ccc3c(c2)COC3)c1C,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)N1CCN(CCO)CC1,test_scaffolds
CC(C)Cn1cc(NC(=O)Nc2ccc3c(c2)COC3)cn1,test_scaffolds
O=C(NCCOCc1ccccc1)Nc1ccc2c(c1)COC2,test_scaffolds
CC(CNC(=O)Nc1ccc2c(c1)COC2)CC1(C)OCCO1,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2ccc3c(c2)COC3)c1C,test_scaffolds
CC1(C)C(NC(=O)Nc2ccc3c(c2)COC3)C2CCOC21,test_scaffolds
CC(NC(=O)Nc1ccc2c(c1)COC2)C(=O)N1CCCCC1C,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)NC1CCN(CC(F)(F)F)C1=O,test_scaffolds
COc1ccc(-c2n[nH]cc2CNc2cc(C(N)=O)ccc2C)cc1,test_scaffolds
CC1CCC(Nc2ccccc2Cn2cncn2)C1,test_scaffolds
COc1ccc(NC(=O)Nc2ccc3c(c2)COC3)c(OC)c1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)N1CCCC1C1CCC1,test_scaffolds
O=C(CCC1CCCCC1)N1CCN(Cc2cncs2)CC1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc3c(c2)COC3)cn1,test_scaffolds
Cc1ncsc1CN1CCN(C(=O)CCC2CCCCC2)CC1,test_scaffolds
CC(NC(=O)Nc1ccc2c(c1)COC2)C1CN(C)CCO1,test_scaffolds
CC1CN(C(=O)Nc2ccc3c(c2)COC3)CC(c2ccsc2)O1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)N1CCc2ccccc2C1CO,test_scaffolds
CNC(=O)CN1CCN(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
CN(CCOCc1ccccc1)C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)NC1CCOC1c1ccccc1,test_scaffolds
O=C(NCCOc1cccnc1)Nc1ccc2c(c1)COC2,test_scaffolds
COc1cc(NC(=O)Nc2ccc3c(c2)COC3)cc(OC)c1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)NC1CCN(CC(F)(F)F)C1,test_scaffolds
O=C(NCc1cnn(Cc2ccccc2)c1)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)N(Cc1ccncc1)C1CC1,test_scaffolds
COCCN1CCN(C(=O)NCC2(c3ccccc3)CCC2)CC1=O,test_scaffolds
CC(=O)N1CCN(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)N1CCc2c(F)cc(F)cc2C1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)N1CCc2c(F)ccc(F)c2C1,test_scaffolds
CCC1(CNC(=O)Nc2ccc3c(c2)COC3)CCC1,test_scaffolds
CC1(CNC(=O)Nc2ccc3c(c2)COC3)CCC1,test_scaffolds
CC(=O)Nc1c(C)cc(NC(=O)Nc2ccc3c(c2)COC3)cc1C,test_scaffolds
CCOc1ccccc1NC(=O)Nc1ccc2c(c1)COC2,test_scaffolds
COCCN1CCN(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
Cc1nc(C(NC(=O)Nc2ccc3c(c2)COC3)c2ccccc2)n[nH]1,test_scaffolds
CCCN(CCc1ccccn1)C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
CCOc1ccc2c(c1)CN(C(=O)Nc1ccc3c(c1)COC3)CC2,test_scaffolds
CC1CN(CCCNC(=O)NC2(C)Cc3ccccc3C2)CC(C)O1,test_scaffolds
O=C(NCc1ccc(Cn2ccnc2)cc1)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)N1CCc2cccc(F)c2C1,test_scaffolds
O=C(NCc1ccc(O)cc1)N1CCc2cc(F)ccc2C1,test_scaffolds
CCc1c(NC(=O)Nc2ccc3c(c2)COC3)cnn1CC(C)C,test_scaffolds
CC1CN(C(=O)Nc2ccc3c(c2)COC3)CCN1CC(F)(F)F,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)N1CCC2OCCCC2C1,test_scaffolds
CCCC1(CNC(=O)Nc2ccc3c(c2)COC3)CCC1,test_scaffolds
COc1ccc(C)c(NC(=O)Nc2ccc3c(c2)COC3)c1,test_scaffolds
COc1cc(C)c(NC(=O)Nc2ccc3c(c2)COC3)cc1OC,test_scaffolds
Cc1ccccc1NC(=O)Nc1ccc2c(c1)COC2,test_scaffolds
CSc1cccc(NC(=O)Nc2ccc3c(c2)COC3)c1,test_scaffolds
CC(=O)Nc1cc(NC(=O)Nc2ccc3c(c2)COC3)ccc1C,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)N1CCOC(c2nccs2)C1,test_scaffolds
CN(CC1CCC1)C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(NCC(=O)N1CCCCC1)Nc1ccc2c(c1)COC2,test_scaffolds
CCCC1CN(C(=O)Nc2ccc3c(c2)COC3)CCN1CCOC,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)N1CCc2ccccc2C1,test_scaffolds
O=C(NCC1(C2CC2)CC1)Nc1ccc2c(c1)COC2,test_scaffolds
CC(NC(=O)Nc1ccc2c(c1)COC2)C1CCC1,test_scaffolds
C#CCN1CCN(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)N1CCc2ccc(Cl)cc2C1,test_scaffolds
CCCCn1ncc(NC(=O)Nc2ccc3c(c2)COC3)c1C,test_scaffolds
COCc1nc2n(n1)CC(NC(=O)Nc1ccc3c(c1)COC3)CC2,test_scaffolds
COc1cc(F)cc(NC(=O)Nc2ccc3c(c2)COC3)c1,test_scaffolds
CCC(=O)N1CCC(NC(=O)Nc2ccc3c(c2)COC3)C1,test_scaffolds
CCC(CO)N1CCN(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
CCOCc1ccc(NC(=O)Nc2ccc3c(c2)COC3)cc1,test_scaffolds
Cc1ccc(-c2nc(CNC(=O)Nc3ccc4c(c3)COC4)co2)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)N(C1CCCC1)C1CC1,test_scaffolds
C#CCOc1cc(F)ccc1NC(=O)Nc1ccc2c(c1)COC2,test_scaffolds
Cc1noc(C(NC(=O)Nc2ccc3c(c2)COC3)C(C)C)n1,test_scaffolds
Cn1nncc1CN(Cc1cccnc1)CC1CCCO1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)N1CCN(CC(F)F)CC1,test_scaffolds
Cc1n[nH]cc1NC(=O)Nc1ccc2c(c1)COC2,test_scaffolds
CN(CCc1ccccn1)C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
c1cncc(CN(Cc2cccc3cn[nH]c23)CC2CCCO2)c1,test_scaffolds
O=C(NCCC1CCCO1)Nc1ccc2c(c1)COC2,test_scaffolds
CCNC(=O)CN1CCN(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
CN(C)C(=O)N1CCN(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
O=C(NCCNC(=O)C1CC1)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(NCCc1ccccn1)Nc1ccc2c(c1)COC2,test_scaffolds
COc1cccc(COCCNC(=O)Nc2ccc3c(c2)COC3)c1,test_scaffolds
COCCC1(CNC(=O)Nc2ccc3c(c2)COC3)CCC1,test_scaffolds
O=C(NCc1nncn1C1CC1)Nc1ccc2c(c1)COC2,test_scaffolds
CN(Cc1nc2c(s1)CCCC2)C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
COc1ccccc1C1CCN(C(=O)Nc2ccc3c(c2)COC3)C1,test_scaffolds
CCc1noc(CN(C)C(=O)Nc2ccc3c(c2)COC3)n1,test_scaffolds
O=C(CC1CCCCC1)NCCNC(=O)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)NC1CCN(C2CCCCC2)C1=O,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)Nc1ccccc1OCC(F)F,test_scaffolds
CCNC(=O)N1CCC(NC(=O)Nc2ccc3c(c2)COC3)C1,test_scaffolds
CC(N1CCN(C(=O)Nc2ccc3c(c2)COC3)CC1)C(F)(F)F,test_scaffolds
COc1c(NC(=O)Nc2ccc3c(c2)COC3)c(C)nn1C,test_scaffolds
CC(C)C(CNC(=O)Nc1ccc2c(c1)COC2)c1cccnc1,test_scaffolds
CC(C)OCCN1CCN(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)Nc1cnn(CC(F)F)c1,test_scaffolds
CCOc1ccc(NC(=O)Nc2ccc3c(c2)COC3)cc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Nc2ccc3c(c2)COC3)c1,test_scaffolds
O=C(Nc1cccc(OC(F)F)c1)Nc1ccc2c(c1)COC2,test_scaffolds
N#CCCCOc1cccc(NC(=O)Nc2ccc3c(c2)COC3)c1,test_scaffolds
COCCOc1cccc(NC(=O)Nc2ccc3c(c2)COC3)c1,test_scaffolds
CC(NC(=O)Nc1ccc2c(c1)COC2)C(=O)N1CCCCC1,test_scaffolds
CCC(=O)N1CCN(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
CC(C)(C)n1cc(NC(=O)Nc2ccc3c(c2)COC3)cn1,test_scaffolds
CC(C)CCC(=O)N1CCN(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
COCc1ccc(CN2CCN(C(=O)c3cc(C)oc3C)CC2)o1,test_scaffolds
O=C(NCCc1cccnc1)Nc1ccc2c(c1)COC2,test_scaffolds
Cc1ccc(CN2CCN(C(=O)c3cc(C)oc3C)CC2)o1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccc(C#N)o3)CC2)c(C)o1,test_scaffolds
CCC1CN(C(=O)Nc2ccc3c(c2)COC3)CCN1CC(F)F,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccn(C)c3)CC2)c(C)o1,test_scaffolds
COC(=O)c1ccc(CNc2ccc(-c3ncno3)cc2)cc1,test_scaffolds
COC(=O)c1cc(CNc2ccc(-c3ncco3)cc2)oc1C,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3cc(C#N)n(C)c3C)CC2)c(C)o1,test_scaffolds
CCc1ccc(CN2CCN(C(=O)c3cc(C)oc3C)CC2)o1,test_scaffolds
COCCN1C(C)CN(C(=O)Nc2ccc3c(c2)COC3)CC1C,test_scaffolds
O=C(NCCOCc1ccc(Cl)cc1)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)N1CCOC(c2ccsc2)C1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3ccc(CO)o3)CC2)c(C)o1,test_scaffolds
COCCCOc1cccc(NC(=O)Nc2ccc3c(c2)COC3)c1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)Nc1ccc2c(c1)COC2,test_scaffolds
CC(NC(=O)Nc1ccc2c(c1)COC2)c1nc(C(C)(C)C)no1,test_scaffolds
CCCn1cc(NC(=O)Nc2ccc3c(c2)COC3)cn1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3occc3C)CC2)c(C)o1,test_scaffolds
COC(=O)c1cc(CN2CCN(C(=O)c3cc(C)oc3C)CC2)c[nH]1,test_scaffolds
Cc1cc(C(=O)N2CCN(Cc3cnc(C4CC4)s3)CC2)c(C)o1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)Nc2ccc3c(c2)COC3)cc1,test_scaffolds
COCCOc1ccc(NC(=O)Nc2ccc3c(c2)COC3)c(C)c1,test_scaffolds
CC(C)N1CCC(NC(=O)Nc2ccc3c(c2)COC3)C1=O,test_scaffolds
Cc1cc(C(=O)N2CCN(CC(C)(C)CCC#N)CC2)c(C)o1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)N1CCC(N2CCCC2=O)CC1,test_scaffolds
Cc1nc2n(n1)CC(NC(=O)Nc1ccc3c(c1)COC3)CC2,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)N1CCCCCC1c1ccncc1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCN(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
CC(C)NC(=O)CN1CCN(C(=O)Nc2ccc3c(c2)COC3)CC1,test_scaffolds
COCCN1CCN(C(=O)NC(c2ccccc2)C(C)(C)C)CC1=O,test_scaffolds
CN(C(=O)c1ncn(-c2ccccc2)n1)C1CCCCCC1,test_scaffolds
NC(=O)c1ccc(CNC(=O)N2CCc3cc(F)ccc3C2)cc1,test_scaffolds
CCC(=O)N1CCCN(Cc2cnc(C3CCCC3)s2)CC1,test_scaffolds
CCC(=O)N1CCCN(Cc2nc(-c3ccccc3)cs2)CC1,test_scaffolds
Cc1ccc(C(=O)C2CCN(Cc3cnc4ncccn34)CC2)cc1,test_scaffolds
Cc1cn(-c2ccccc2Cl)nc1NC(=O)N(C)C1CCC1,test_scaffolds
COc1cccc(C(CO)NC(=O)Cc2cccc(C)c2)c1,test_scaffolds
Cc1cn(-c2ccccc2Cl)nc1NC(=O)NCC1(C)COC1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)NCC2Cc3ccccc32)c1,test_scaffolds
COCCN1CCN(C(=O)NCC2Cc3ccccc32)CC1=O,test_scaffolds
Cc1ncc(CNC(=O)NC2(C)Cc3ccccc3C2)s1,test_scaffolds
CN(Cc1nc(-c2cccnc2)cs1)C(=O)OC(C)(C)C,test_scaffolds
CN(C)S(=O)(=O)c1ccccc1-c1nc(-c2cccnc2)cs1,test_scaffolds
CN(CCc1nc(-c2cccnc2)cs1)C(=O)OC(C)(C)C,test_scaffolds
Cn1cnn(-c2ccc(NCc3c(F)cccc3Cl)cc2)c1=O,test_scaffolds
COc1cccc(CNc2ccc(-n3ncn(C)c3=O)cc2)c1,test_scaffolds
CC(C)Cn1ncc(C(=O)N2CCOC3CCCCC32)c1C1CC1,test_scaffolds
Cn1cc(C(=O)Nc2ccc3nccnc3c2)c(-c2cccs2)n1,test_scaffolds
CC(C)N(Cc1cccnc1)C(=O)c1ncn(-c2ccccc2)n1,test_scaffolds
Cc1ccc(CN(C(=O)c2ncn(-c3ccccc3)n2)C(C)C)o1,test_scaffolds
CC1(NC(=O)NCc2cccc3cccnc23)Cc2ccccc2C1,test_scaffolds
COCCN1CCN(C(=O)NCc2cccc(N(C)C)c2)CC1=O,test_scaffolds
O=C(Nc1ccc(Br)cn1)c1ncn(-c2ccccc2)n1,test_scaffolds
O=C(Nc1ccc(Cl)cn1)c1ncn(-c2ccccc2)n1,test_scaffolds
Cn1cnc(CNC(=O)NCc2ccc(OC3CCCCC3)cc2)n1,test_scaffolds
COC(=O)C1(NC(=O)c2ncn(-c3ccccc3)n2)CCCC1,test_scaffolds
O=C(CCNC(=O)c1ncn(-c2ccccc2)n1)NC1CCCC1,test_scaffolds
Cc1ccc(NC(=O)CCNC(=O)NCc2ncn(C)n2)nc1,test_scaffolds
Cc1cccc(NC(=O)CCNC(=O)NCc2ncn(C)n2)n1,test_scaffolds
CC(C)COC1CCN(Cc2nc3c(s2)CC(C)CC3)CC1,test_scaffolds
CC(C)COC1CCN(Cc2cnc(C3CC3)s2)CC1,test_scaffolds
COc1ccc(NC(=O)c2cn(C)nc2C(C)(C)C)cn1,test_scaffolds
CCC(c1ccncc1)N(C)CC(O)c1ccccc1,test_scaffolds
CN(Cc1ccsc1)C(=O)c1cn(C)nc1C(C)(C)C,test_scaffolds
Cn1cc(C(=O)Nn2cnc3ccccc32)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)NCCCOc2ccccc2)c(C(C)(C)C)n1,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3cn(C)nc3C(C)(C)C)CC2)on1,test_scaffolds
Cc1ncsc1CNC(=O)NC1(C)Cc2ccccc2C1,test_scaffolds
Cn1cc(C(=O)NCC2(c3ccccc3)CC2)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)NCCCc2nc3ccccc3[nH]2)c(C(C)(C)C)n1,test_scaffolds
CN(C)c1ccc(NC(=O)c2cn(C)nc2C(C)(C)C)cn1,test_scaffolds
Cn1cc(C(=O)NCCC(=O)N2CCOCC2)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)NCCC2CCCO2)c(C(C)(C)C)n1,test_scaffolds
CC1CCCC1NC(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1,test_scaffolds
N#Cc1ccc(CNC(=O)N2CCc3cc(F)ccc3C2)c(F)c1,test_scaffolds
COCCN1CCN(C(=O)NCc2ccc(C#N)cc2F)CC1=O,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)c1cn(C)nc1C(C)(C)C,test_scaffolds
Cc1cc(C(C)NC(=O)c2cn(C)nc2C(C)(C)C)c(C)s1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(-n3cccn3)cc2)c(C(C)(C)C)n1,test_scaffolds
COCCOc1ccc(NC(=O)c2cn(C)nc2C(C)(C)C)cn1,test_scaffolds
Cn1cc(C(=O)NCc2ncc(-c3ccccc3)o2)c(C(C)(C)C)n1,test_scaffolds
CN(CCCOc1ccccc1)C(=O)c1cn(C)nc1C(C)(C)C,test_scaffolds
CN(CCCOc1ccc(F)cc1)C(=O)c1cn(C)nc1C(C)(C)C,test_scaffolds
Cn1cc(C(=O)NCC(=O)N2CCCCC2)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)Nc2nc(-c3ccco3)cs2)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(N3CCCCC3)cn2)c(C(C)(C)C)n1,test_scaffolds
CCOC(=O)C1(NC(=O)c2ncn(-c3ccccc3)n2)CCCC1,test_scaffolds
Cc1ccc(Cc2nc(C(=O)N(C)C3(C#N)CCC3)cs2)cc1,test_scaffolds
CC1CN(C2CCN(C(=O)c3cn(C)nc3C(C)(C)C)CC2)CCO1,test_scaffolds
Cn1cc(C(=O)NCCCNc2ncccn2)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)NCC2Cc3ccccc32)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)Nc2ccc3c(c2)OCC(=O)N3)c(C(C)(C)C)n1,test_scaffolds
COCCN1CCN(C(=O)NC(c2ccc(F)cc2)C2CC2)CC1=O,test_scaffolds
Cn1cc(C(=O)NCc2ccccc2-n2ccnc2)c(C(C)(C)C)n1,test_scaffolds
Cc1n[nH]c(C)c1CNC(=O)NC1(C)Cc2ccccc2C1,test_scaffolds
Cn1cc(C(=O)NCc2nccn2C(F)F)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)NC2COc3ccccc32)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)N2CCC(OC3CCCCC3)CC2)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)NCCCNC(=O)c2cccs2)c(C(C)(C)C)n1,test_scaffolds
Cc1noc(C(NC(=O)N2CCc3cc(F)ccc3C2)C(C)C)n1,test_scaffolds
Cc1c(C(NC(=O)NCc2ncn(C)n2)C(C)C)oc2ccccc12,test_scaffolds
CC(NC(=O)c1cn(C)nc1C(C)(C)C)C(=O)N1CCCCC1C,test_scaffolds
CC(NC(=O)c1cn(C)nc1C(C)(C)C)C(=O)N1CCCCC1,test_scaffolds
Cn1cc(C(=O)NC2CCN(c3ccccc3)C2=O)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)NCc2ncc[nH]2)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)Nc2cccc(-c3nc[nH]n3)c2)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)NCCOc2cccnc2)c(C(C)(C)C)n1,test_scaffolds
CC1(NC(=O)NCc2cccc(-c3nc[nH]n3)c2)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)NCCOCC2CCCO2)Cc2ccccc2C1,test_scaffolds
CC(NC(=O)c1cn(C)nc1C(C)(C)C)C1CCOC1,test_scaffolds
COCCN1CCN(C(=O)NC(C)c2cccc(C)c2C)CC1=O,test_scaffolds
Cn1cc(C(=O)NCCn2cccc2)c(C(C)(C)C)n1,test_scaffolds
Cn1ccc(CNC(=O)c2cn(C)nc2C(C)(C)C)c1,test_scaffolds
N#CCCN(Cc1cccnc1)C(=O)c1ncn(-c2ccccc2)n1,test_scaffolds
CC(C)C1OCCC1CNC(=O)c1cn(C)nc1C(C)(C)C,test_scaffolds
CN(CC1CCOC1)C(=O)c1cn(C)nc1C(C)(C)C,test_scaffolds
Cn1cc(C(=O)N2CC3CCCCC3C2)c(C(C)(C)C)n1,test_scaffolds
Cc1nn(C)c(C)c1OS(=O)(=O)c1cnc[nH]1,test_scaffolds
Cc1cc(CN(C)Cc2cnc3ccsc3c2)no1,test_scaffolds
CC(=O)N1CCc2ccc(S(=O)(=O)Oc3c(C)nn(C)c3C)cc21,test_scaffolds
CC(C)(CNS(=O)(=O)c1ccc2c(c1)CCC2)c1ccncc1,test_scaffolds
CC(C)C(=O)NCCN(C)C(=O)c1c(O)cnc2ccccc12,test_scaffolds
Cn1cnc(CNS(=O)(=O)c2cccs2)n1,test_scaffolds
Cn1cnc(CNS(=O)(=O)c2ccc(Cl)c3ccccc23)n1,test_scaffolds
Cn1cnc(CNS(=O)(=O)c2sccc2Br)n1,test_scaffolds
CCc1ccc(S(=O)(=O)NCc2ncn(C)n2)s1,test_scaffolds
Cc1ccc(-n2cc(S(=O)(=O)NCc3ncn(C)n3)cn2)cc1,test_scaffolds
CCOc1ccc(S(=O)(=O)NCc2ncn(C)n2)c2ccccc12,test_scaffolds
COc1ccccc1-n1cc(S(=O)(=O)NCc2ncn(C)n2)cn1,test_scaffolds
Cn1cnc(CNS(=O)(=O)c2ccc(C(C)(C)C)s2)n1,test_scaffolds
Cn1cnc(CNS(=O)(=O)c2cccc3ccccc23)n1,test_scaffolds
Cn1cnc(CNS(=O)(=O)c2cc3cc(Cl)ccc3s2)n1,test_scaffolds
COc1ccc(S(=O)(=O)NCc2ncn(C)n2)c2ccccc12,test_scaffolds
Cc1cnc2c(S(=O)(=O)NCc3ncn(C)n3)cccc2c1,test_scaffolds
Cn1cnc(CNS(=O)(=O)c2cnn(-c3ccccc3F)c2)n1,test_scaffolds
Cc1ccc(S(=O)(=O)NCc2ncn(C)n2)s1,test_scaffolds
O=C(NCC1(c2ccccc2Cl)CCC1)c1n[nH]c(=O)[nH]1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(S(=O)(=O)CC)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)N(CC)CC)C2)c1,test_scaffolds
CCCS(=O)(=O)N1CCCC(n2cc(C(=O)OCC)cn2)C1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(S(=O)(=O)CC(C)C)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(S(C)(=O)=O)C2)c1,test_scaffolds
Cc1cc(O)cc(C(=O)NCC2(c3c(F)cccc3F)CC2)c1,test_scaffolds
COCCN1CCN(S(=O)(=O)Cc2c(F)cccc2F)CC1=O,test_scaffolds
COCCN1CCN(S(=O)(=O)Cc2ccccc2F)CC1=O,test_scaffolds
COCCN1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1=O,test_scaffolds
COCCN1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1=O,test_scaffolds
COCCN1CCN(S(=O)(=O)Cc2ccccc2)CC1=O,test_scaffolds
CC1(NS(=O)(=O)CC2CCOCC2)Cc2ccccc2C1,test_scaffolds
CCOc1ccc(NC(=O)c2cn(C)nc2C(C)(C)C)cn1,test_scaffolds
Cn1cc(C(=O)NCCCOC2CCOC2)c(C(C)(C)C)n1,test_scaffolds
CC(NC(=O)N1CCc2cc(F)ccc2C1)C(=O)N1CCCCC1,test_scaffolds
COc1ncc(NC(=O)c2cn(C)nc2C(C)(C)C)cc1C(N)=O,test_scaffolds
Cc1ccc2c(c1)C(NC(=O)c1cn(C)nc1C(C)(C)C)CO2,test_scaffolds
Cn1cc(C(=O)NCc2csc(-c3ccco3)n2)c(C(C)(C)C)n1,test_scaffolds
CCOC(=O)C1CCC(NC(=O)c2cn(C)nc2C(C)(C)C)C1,test_scaffolds
Cn1cc(C(=O)NCC#Cc2ccccn2)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)NCCCC2CCCCC2O)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)Nc2cc(-c3nccn3C)[nH]n2)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)NCCC2=CCOCC2)c(C(C)(C)C)n1,test_scaffolds
CN1CC(NC(=O)NC2(C)Cc3ccccc3C2)CCC1=O,test_scaffolds
CC(CNC(=O)NC1(C)Cc2ccccc2C1)CN1CCOCC1,test_scaffolds
O=C(NCc1ccc(O)c(F)c1)N1CCc2cc(F)ccc2C1,test_scaffolds
CC1(NC(=O)NC2C3CCOC3C2(C)C)Cc2ccccc2C1,test_scaffolds
CCC(NC(=O)NCC(C)(C)c1ccncc1)c1ccncc1,test_scaffolds
CC(NC(=O)NC1(C)Cc2ccccc2C1)c1cnn(C)c1,test_scaffolds
COCCN1CCN(C(=O)NC2CCCC(C3CC3)C2)CC1=O,test_scaffolds
Cc1nc(C)c(CNC(=O)NC2(C)Cc3ccccc3C2)s1,test_scaffolds
CC(C)(CNC(=O)NC1CCc2c(O)cccc21)c1ccncc1,test_scaffolds
CCC(NC(=O)NC1(C)Cc2ccccc2C1)c1c(C)nn(C)c1C,test_scaffolds
N#CCCN(Cc1ccco1)C(=O)c1ncn(-c2ccccc2)n1,test_scaffolds
CC(NC(=O)NCC(C)(C)c1ccncc1)c1nc(C(C)(C)C)no1,test_scaffolds
Cn1cc(C(=O)OCC(=O)N2CCOCC2)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)OCC(=O)N2CCCCCC2)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)OCC(=O)N2CCc3ccccc32)c(C(C)(C)C)n1,test_scaffolds
Cc1nc(COC(=O)c2cn(C)nc2C(C)(C)C)oc1C,test_scaffolds
CS(=O)c1ccc(CNC(=O)N2CCc3cc(F)ccc3C2)cc1,test_scaffolds
Cc1nc2n(n1)CCCC2NC(=O)NCC(C)(C)c1ccncc1,test_scaffolds
COCCN1CCN(C(=O)NCc2ccc(C)cc2N(C)C)CC1=O,test_scaffolds
NC(=O)N1CCCN(C(=O)c2ncn(-c3ccccc3)n2)CC1,test_scaffolds
COCCN1CCN(C(=O)NCc2cccc(NC(C)C)c2)CC1=O,test_scaffolds
N#CCCCOc1cccnc1NC(=O)c1ncn(-c2ccccc2)n1,test_scaffolds
CC(CNC(=O)N1CCc2cc(F)ccc2C1)CC1(C)OCCO1,test_scaffolds
O=C(NC1CC2CCC1O2)N1CCc2cc(F)ccc2C1,test_scaffolds
COc1cccc2c1CCC2NC(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC1(NC(=O)NC2CC=CC2)Cc2ccccc2C1,test_scaffolds
O=C(Nc1scnc1-c1ccccc1)c1ncn(-c2ccccc2)n1,test_scaffolds
O=S(=O)(CCC1CC1)NCC1(c2cccc(F)c2)CCOCC1,test_scaffolds
CC(C)c1ocnc1COc1ccc(N(C)S(C)(=O)=O)cc1,test_scaffolds
CC(C)Cn1ncc(C(=O)Nc2cccc(-c3ncc[nH]3)c2)c1C1CC1,test_scaffolds
COC(=O)Nc1ccccc1OCc1ncoc1C(C)C,test_scaffolds
CC(C)N(C(=O)c1ncn(-c2ccccc2)n1)C1CCCC1,test_scaffolds
CC(C)Oc1cc(CNC(=O)NCC(C)(C)c2ccncc2)ccn1,test_scaffolds
COCCN1CCN(C(=O)NC2CCC(C)c3ccccc32)CC1=O,test_scaffolds
CCc1nn(C)c(CC)c1CNC(=O)NC1(C)Cc2ccccc2C1,test_scaffolds
Cc1cnccc1CCNC(=O)NCc1ccnc(OC(C)(C)C)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N(CCO)CCO)c2cccnc12,test_scaffolds
O=S(=O)(c1ccc(Cl)c2ncccc12)N(CCO)CCO,test_scaffolds
Cc1c(CNC(=O)NC2(C)Cc3ccccc3C2)cnn1C,test_scaffolds
CC1OCCC1NC(=O)NC1CCC(Oc2ccc(C#N)cn2)CC1,test_scaffolds
COCCN1CCN(C(=O)NC2CCCc3cc(F)ccc32)CC1=O,test_scaffolds
CC1CCCC(C)N1C(=O)NCc1ccccc1CN1CCOCC1,test_scaffolds
CC(NC(=O)N1C(C)CCCC1C)C1CCCO1,test_scaffolds
CC1CCCC(C)N1C(=O)NCCCn1cccn1,test_scaffolds
CC(CNC(=O)N1C(C)CCCC1C)Cn1cccn1,test_scaffolds
CC1CCCC(C)N1C(=O)NC1CCN(CC(F)(F)F)C1,test_scaffolds
CC1CCCC(C)N1C(=O)N1CCCN(C(N)=O)CC1,test_scaffolds
CC1CCCC(C)N1C(=O)N1CCOC2(CCCC2)C1,test_scaffolds
Cn1cc(C(=O)Nc2cccn(C)c2=O)c(-c2cccs2)n1,test_scaffolds
Cc1ccc(Cc2nc(C(=O)NC3CCN(C(N)=O)C3)cs2)cc1,test_scaffolds
Cc1ccccc1-n1nccc1NC(=O)c1ncn(-c2ccccc2)n1,test_scaffolds
Cc1nc(CN(C)C(=O)c2ccc(C(=O)OC(C)(C)C)cc2)cs1,test_scaffolds
N#CC1(NC(=O)c2ncn(-c3ccccc3)n2)CCOCC1,test_scaffolds
Cc1cccc(N(C)C(=O)c2ncn(-c3ccccc3)n2)n1,test_scaffolds
CN1C(=O)CC(NC(=O)N2CCC2)C1c1ccc(Cl)cc1,test_scaffolds
CS(=O)(=O)c1ccsc1NC(=O)c1ncn(-c2ccccc2)n1,test_scaffolds
Cc1cc(C(=O)NCc2ccc(=O)[nH]c2)c(C)cc1Br,test_scaffolds
CC(C)Cn1ncc(C(=O)N2CCC(C(C)O)CC2)c1C1CC1,test_scaffolds
O=C1CN(C(=O)NC(CC(F)(F)F)c2ccc(F)cc2)CCN1,test_scaffolds
Cc1nnc(C2Cc3ccccc3CN2Cc2ccc(C3CC3C)o2)o1,test_scaffolds
CCC(CC)CN1Cc2ccccc2CC1c1nnc(C)o1,test_scaffolds
Cc1nnc(C2Cc3ccccc3CN2CC(C)(C)C)o1,test_scaffolds
Cc1nnc(C2Cc3ccccc3CN2CC(C)(C)CCC#N)o1,test_scaffolds
CCC(c1ccncc1)N(CC)C(=O)c1ncn(-c2ccccc2)n1,test_scaffolds
COC(=O)C1CCCC1NC(=O)c1ncn(-c2ccccc2)n1,test_scaffolds
O=C1CCN(C(=O)NC(CC(F)(F)F)c2ccc(F)cc2)CCN1,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)N1CCC2(C1)OCCO2)c1ccncc1,test_scaffolds
Cc1cc(C(=O)N(C)c2c(C)noc2C)c(C)cc1Br,test_scaffolds
CC(C)(CNC(=O)N1CCC(N2CCNC2=O)CC1)c1ccncc1,test_scaffolds
CN(CC1CCCCO1)C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CN(Cc1ccncc1)C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CCc1noc(CN(C)C(=O)NCC(C)(C)c2ccncc2)n1,test_scaffolds
CN(CC1CCC1)C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)N1CCOC2(CCC2)C1)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)NC1(c2ccccc2F)CC1)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)N1CCCC1CN1CCOCC1)c1ccncc1,test_scaffolds
COc1ccc(-n2nc(C(=O)Nc3cnc(C4CC4)nc3)cc2C)cc1,test_scaffolds
CC(c1ccncc1)N(C)C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CCC(c1ccncc1)N(C)C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)NC1(c2cccc(F)c2)CC1)c1ccncc1,test_scaffolds
CCOC(=O)CN(C(=O)c1ncn(-c2ccccc2)n1)C1CCCC1,test_scaffolds
CN1CCN(C(=O)NCc2ncn(C)n2)C(c2ccccc2)C1,test_scaffolds
O=C(c1ncn(-c2ccccc2)n1)N(CC1CC1)c1ccccc1,test_scaffolds
Cn1cnc(CNC(=O)N2CCn3cccc3C2c2ccccc2)n1,test_scaffolds
O=C1CCCCC1C1CCCN1C(=O)c1ncn(-c2ccccc2)n1,test_scaffolds
Cc1cccc(NC2CCN(C(=O)NCc3ncn(C)n3)CC2)c1,test_scaffolds
Cc1cnn(-c2ccccc2)c1NC(=O)c1ncn(-c2ccccc2)n1,test_scaffolds
Cn1cnc(CNC(=O)N2CCN(C(=O)c3ccccc3)CC2)n1,test_scaffolds
Cn1cnc(CNC(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)n1,test_scaffolds
Cn1cnc(CNC(=O)N(CCc2ccccc2)C2CCOC2)n1,test_scaffolds
Cn1cnc(CNC(=O)N2CCC(Nc3ccccc3F)CC2)n1,test_scaffolds
CN(C(=O)NCc1ncn(C)n1)C1c2ccccc2-c2ccccc21,test_scaffolds
Cn1cnc(CNC(=O)N2CCC(Nc3ccccc3)CC2)n1,test_scaffolds
COC(=O)C1CCCCCC1NC(=O)c1ncn(-c2ccccc2)n1,test_scaffolds
Cn1cnc(CNC(=O)N2CCC(Nc3ccc(F)cc3)CC2)n1,test_scaffolds
COc1ccccc1NC1CCN(C(=O)NCc2ncn(C)n2)CC1,test_scaffolds
Cn1cnc(CNC(=O)N2CCCC2CC(C)(C)C)n1,test_scaffolds
CCN(CC)C(=O)C1CCCN1C(=O)NCc1ncn(C)n1,test_scaffolds
Cn1cnc(CNC(=O)N2CCCN(CC(F)(F)F)CC2)n1,test_scaffolds
COc1cccc(NC2CCN(C(=O)NCc3ncn(C)n3)CC2)c1,test_scaffolds
CC(c1ccco1)N(C(=O)NCc1ncn(C)n1)C1CC1,test_scaffolds
COC(=O)CC1CCCCN1Cc1cc(C(N)=O)cs1,test_scaffolds
COC(=O)CN(C(=O)c1ncn(-c2ccccc2)n1)C1CCCC1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3coc4ccccc34)CC2)s1,test_scaffolds
COC(=O)c1cc(CN2CCN(C(=O)c3ccc(C)s3)CC2)c[nH]1,test_scaffolds
O=C(NC1CCCCCC1CO)c1ncn(-c2ccccc2)n1,test_scaffolds
CC1COC(CO)CN1C(=O)C1(c2ccc(C(C)(C)C)cc2)CC1,test_scaffolds
COc1ccc(C(NC(=O)N(CCO)C2CC2)C2CCOCC2)cc1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N=c1[nH]cccc1-c1ccccc1,test_scaffolds
CC(=O)c1c(C)[nH]c(C(=O)N2CC(CO)OCC2C)c1C(C)C,test_scaffolds
CC(NC(=O)C1CCCCC1)C(=O)N1CC(CO)OCC1C,test_scaffolds
Cc1cc(C)cc(N2CCC(C(=O)N3CC(CO)OCC3C)C2=O)c1,test_scaffolds
COc1ccc(C(NC(=O)NC2(C)CCC2)C2CCOCC2)cc1,test_scaffolds
COc1ccc(C(NC(=O)NC2CC2C)C2CCOCC2)cc1,test_scaffolds
CCCCNC(=O)C1CCC(C)N(Cc2cnc(C3CC3)s2)C1,test_scaffolds
CCN(C(=O)NCCc1cccc(C(=O)OC)c1)C1CC1,test_scaffolds
COc1ccc(CN(C)Cc2cnc(-c3cccs3)s2)cc1O,test_scaffolds
COc1ccc(CN(C)Cc2cnc3ccsc3c2)cc1O,test_scaffolds
COC(=O)C1(N(C)C(=O)c2ncn(-c3ccccc3)n2)CCCC1,test_scaffolds
CCN(Cc1cnc2ccc(Br)cn12)CC1CCCO1,test_scaffolds
CCN(Cc1cc(C#N)cs1)CC1CCCO1,test_scaffolds
CCN(Cc1cnc(C2CC2)s1)CC1CCCO1,test_scaffolds
CCN(Cc1cnc2ccc(C)cn12)CC1CCCO1,test_scaffolds
COCc1nc(CNc2ccc(-c3nc(C)n[nH]3)cc2)cs1,test_scaffolds
COC(=O)C1(NC(=O)c2csc(Cc3ccc(C)cc3)n2)CCC1,test_scaffolds
CC1(NC(=O)NC2CCC(Oc3ccc(C#N)cn3)CC2)CCOC1,test_scaffolds
O=C(c1ncn(-c2ccccc2)n1)N1CCOCC12CCC2,test_scaffolds
O=C(c1ccc(-n2cnc3ccccc32)nc1)N1CCOCC12CCC2,test_scaffolds
CC(C)(O)CNC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
CC(O)CCNC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
CCC(CO)NC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
CC1(NC(=O)c2ncn(-c3ccccc3)n2)CCOCC1,test_scaffolds
CC(CCO)NC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
COC(=O)c1ccccc1CN1CCN(C(=O)CCC(C)C)CC1,test_scaffolds
COc1ccc(CN2CCN(C(=O)CCC(C)C)CC2)c(OC)c1,test_scaffolds
CCOc1cccc(CN2CCN(C(=O)CCC(C)C)CC2)c1,test_scaffolds
CC(C)CCC(=O)N1CCN(Cc2cc(F)cc(F)c2)CC1,test_scaffolds
Cc1nn(C)cc1CN1CCN(C(=O)CCC(C)C)CC1,test_scaffolds
CCCn1nc(C)c(CN2CCN(C(=O)CCC(C)C)CC2)c1C,test_scaffolds
CCn1cc(CN2CCN(C(=O)CCC(C)C)CC2)cn1,test_scaffolds
CC(C)CCC(=O)N1CCN(Cc2ccc(OC(C)C#N)cc2)CC1,test_scaffolds
COCc1ccc(CN2CCN(C(=O)CCC(C)C)CC2)cc1,test_scaffolds
CCn1nc(C)c(CN2CCN(C(=O)CCC(C)C)CC2)c1C,test_scaffolds
CC(=O)Nc1ccc(CN2CCN(C(=O)CCC(C)C)CC2)cc1,test_scaffolds
COc1ccc(CN2CCN(C(=O)CCC(C)C)CC2)cc1O,test_scaffolds
COc1cccc(CN2CCN(C(=O)CCC(C)C)CC2)c1OC,test_scaffolds
COc1c(CN2CCN(C(=O)CCC(C)C)CC2)c(C)nn1C,test_scaffolds
C#CCOc1ccc(CN2CCN(C(=O)CCC(C)C)CC2)cc1,test_scaffolds
CCc1nn(C)c(OC)c1CN1CCN(C(=O)CCC(C)C)CC1,test_scaffolds
C#CCOc1ccccc1CN1CCN(C(=O)CCC(C)C)CC1,test_scaffolds
CC(C)CCC(=O)N1CCN(Cc2c[nH]nc2C(C)(C)C)CC1,test_scaffolds
CC(C)CCC(=O)N1CCN(Cc2ccnn2C)CC1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)N2CCC3(CCOC3)C2)ccn1,test_scaffolds
CC(=O)Nc1ccccc1CN1CCN(C(=O)CCC(C)C)CC1,test_scaffolds
CC(C)CCC(=O)N1CCN(Cc2ccc(S(C)=O)cc2)CC1,test_scaffolds
CC(C)CCC(=O)N1CCN(Cc2cc(F)c(F)cc2F)CC1,test_scaffolds
CC(C)CCC(=O)N1CCN(Cc2c(F)cccc2F)CC1,test_scaffolds
Cc1n[nH]cc1CN1CCN(C(=O)CCC(C)C)CC1,test_scaffolds
CCc1nn(C)c(CC)c1CN1CCN(C(=O)CCC(C)C)CC1,test_scaffolds
CN(CCc1ccncc1)C(=O)NCc1ccnc(OC(C)(C)C)c1,test_scaffolds
CN(CC1CCCCO1)C(=O)NCc1ccnc(OC(C)(C)C)c1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)NCC(O)c2ccsc2)ccn1,test_scaffolds
CN(Cc1cccnc1)C(=O)NCc1ccnc(OC(C)(C)C)c1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)NCC(O)c2ccncc2)ccn1,test_scaffolds
Cc1cc(CN(C)C(=O)NCc2ccnc(OC(C)(C)C)c2)no1,test_scaffolds
CC(c1cccnc1)N(C)C(=O)NCc1ccnc(OC(C)(C)C)c1,test_scaffolds
Cn1cc(C(=O)Nc2cccnc2)c(C(C)(C)C)n1,test_scaffolds
CN(CCc1nccs1)C(=O)NCc1ccnc(OC(C)(C)C)c1,test_scaffolds
c1ccc(CN(Cc2ccc(-n3cncn3)cc2)CC2CCCO2)cc1,test_scaffolds
c1ccc(CN(Cc2cnc(C3CC3)s2)CC2CCCO2)cc1,test_scaffolds
Cc1ccc(CNc2ccc(-n3ncn(C)c3=O)cc2)c(C)c1,test_scaffolds
Brc1ccc(C2CN(Cc3cncs3)CCO2)cc1,test_scaffolds
CC(C)COc1ncc(CNC(=O)NC2(C)CCOC2)cc1Cl,test_scaffolds
COCCC1(NC(=O)c2ncn(-c3ccccc3)n2)CCCC1,test_scaffolds
NC(=O)c1cc(N2CCCCC2)ccc1NC(=O)C1CC(=O)C1,test_scaffolds
NC(=O)c1cc(N2CCCCC2)ccc1NC(=O)c1ccnnc1,test_scaffolds
CC1CCc2nc(CN3CCC(OC(C)(C)C)CC3)sc2C1,test_scaffolds
CC(C)(C)OC1CCN(Cc2cnc(C3CC3)s2)CC1,test_scaffolds
COc1ccncc1NC(=O)c1cn(C)nc1C(C)(C)C,test_scaffolds
CSc1ccc(NC(=O)c2cn(C)nc2C(C)(C)C)cn1,test_scaffolds
CCOC(=O)C1CCCN(Cc2ccc(C)s2)C1,test_scaffolds
CCOC(=O)C1CCCN(Cc2nc3c(s2)CC(C)CC3)C1,test_scaffolds
CCOC(=O)C1CCCN(Cc2cc(C(N)=O)cs2)C1,test_scaffolds
CCOC(=O)C1CCCN(Cc2cc(C#N)cs2)C1,test_scaffolds
CCOC(=O)C1CCCN(Cc2cnc(C3CC3)s2)C1,test_scaffolds
COc1ccc(F)cc1NC(=O)c1cccc2cn[nH]c12,test_scaffolds
COc1ccc(F)cc1NC(=O)CCOc1cccc(C(N)=O)c1,test_scaffolds
COc1ccc(F)cc1NC(=O)c1cc2ccc(F)cc2nc1C,test_scaffolds
COc1ccc(F)cc1NC(=O)CCOc1ccc(F)cc1,test_scaffolds
COc1ccc(OCCC(=O)Nc2cc(F)ccc2OC)cc1,test_scaffolds
COc1ccc(F)cc1NC(=O)CN1CCOCC1,test_scaffolds
COc1ccc(F)cc1NC(=O)CCOc1ccc(C(N)=O)cc1,test_scaffolds
COc1ccc(F)cc1NC(=O)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
COc1ccc(F)cc1NC(=O)C1CCN(c2ncccn2)CC1,test_scaffolds
COc1ccc(F)cc1NC(=O)CN(C)C(=O)C(C)n1cccn1,test_scaffolds
COc1ccc(F)cc1NC(=O)CCOc1ccccc1F,test_scaffolds
COc1ccc(F)cc1NC(=O)c1c(C)c(C)nn(C)c1=O,test_scaffolds
COc1ccc(F)cc1NC(=O)CCOc1ccccc1OC,test_scaffolds
COc1ccc2oc(C)c(C(=O)Nc3cc(F)ccc3OC)c2c1,test_scaffolds
Cc1ccncc1NC(=O)c1cn(C)nc1C(C)(C)C,test_scaffolds
Cn1cc(C(=O)Nc2ccc(NC(=O)C3CC3)nc2)c(C(C)(C)C)n1,test_scaffolds
C=CCN(Cc1c[nH]nc1-c1ccc(C)o1)CC(F)(F)F,test_scaffolds
CN(CCC(F)(F)F)Cc1nc(-c2ccccc2)cs1,test_scaffolds
Cc1ccc(-c2ncc(CN(C)CCC(F)(F)F)s2)o1,test_scaffolds
O=C(Nc1cc(C2CCOCC2)[nH]n1)c1ncccc1C(F)(F)F,test_scaffolds
Cc1ccn2c(CN3CCCN(c4nc(C)cs4)CC3)cnc2c1,test_scaffolds
Cc1csc(N2CCCN(Cc3cnc4c(C)cccn34)CC2)n1,test_scaffolds
Cc1csc(N2CCCN(Cc3cc(C)oc3C)CC2)n1,test_scaffolds
Cc1ccc2ncc(CN3CCCN(c4nc(C)cs4)CC3)n2c1,test_scaffolds
CC(c1ccco1)N(Cc1ccc(C#N)o1)C1CC1,test_scaffolds
Cc1ocnc1CNC(=O)NC(C)Cc1ccc(Cl)cc1Cl,test_scaffolds
Cc1ocnc1CNC(=O)NCc1ccc(Oc2ccccc2)cc1,test_scaffolds
Cc1ccccc1-n1nc(C)c(CN(C)Cc2cccnc2C)c1C,test_scaffolds
Cc1cc(CN2CC(C)OC(c3ccccc3)C2)ccc1-n1cncn1,test_scaffolds
CC1CN(Cc2cnc(C(C)C)s2)CC(c2ccccc2)O1,test_scaffolds
CC1CN(Cc2cncs2)CC(c2ccccc2)O1,test_scaffolds
CC1CN(Cc2ccc(-n3cncn3)cc2)CC(c2ccccc2)O1,test_scaffolds
Cc1nc(N(C)C)sc1CN1CC(C)OC(c2ccccc2)C1,test_scaffolds
Cc1ncsc1CN1CC(C)OC(c2ccccc2)C1,test_scaffolds
CCC1CN(Cc2ccc(-n3cncn3)c(C)c2)CC(C)O1,test_scaffolds
CCC1CN(Cc2cnc3ccc(Br)cn23)CC(C)O1,test_scaffolds
CCC1CN(Cc2cnc3ccc(C#N)cn23)CC(C)O1,test_scaffolds
CCC1CN(Cc2cnc3cc(C)ccn23)CC(C)O1,test_scaffolds
CCC1CN(Cc2ccccc2OCc2ccccn2)CC(C)O1,test_scaffolds
CCC1CN(Cc2nc(-c3ccccc3)cs2)CC(C)O1,test_scaffolds
CCC1CN(CC2=Cc3ccccc3OC2)CC(C)O1,test_scaffolds
CCC1CN(Cc2cnc3c(C)cccn23)CC(C)O1,test_scaffolds
CCC1CN(Cc2ccc(-n3cncn3)cc2)CC(C)O1,test_scaffolds
CCC1CN(Cc2cc(C(N)=O)cs2)CC(C)O1,test_scaffolds
CCC1CN(Cc2cc(C#N)cs2)CC(C)O1,test_scaffolds
Cc1ocnc1CNC(=O)NCc1cccc(OC2CCCCC2)c1,test_scaffolds
CCC1CN(Cc2cnc3ccc(C)cn23)CC(C)O1,test_scaffolds
CN1C(=O)CC(NC(=O)C2CC(=O)C2)C1c1ccc(Cl)cc1,test_scaffolds
CN1C(=O)CC(NC(=O)Cn2ccnc2)C1c1ccc(Cl)cc1,test_scaffolds
C=CCN(Cc1cccc(C#N)c1)Cc1c[nH]nc1-c1ccc(C)o1,test_scaffolds
C=CCN(Cc1cccc(C#N)c1)Cc1c[nH]nc1-c1ccccc1,test_scaffolds
CCc1nc(CN2CCN(CC3=CCCOC3)CC2)cs1,test_scaffolds
Cc1cc(NC(=O)c2ccc3nccnc3c2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)C2CCCN(C(N)=O)C2)c2ncccc2c1,test_scaffolds
COCCOCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)CNC(=O)OCC(F)(F)F)c2ncccc2c1,test_scaffolds
CCC(C)n1ncc(C(=O)Nc2cc(C)cc3cccnc23)c1C1CC1,test_scaffolds
CNS(=O)(=O)CC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCCCS(=O)(=O)NC(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)COc2ccc(CC(N)=O)cc2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)CCCC(=O)N(C)C)c2ncccc2c1,test_scaffolds
CCCCC(NC(N)=O)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)C2CCOc3ccccc32)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)COc2ccccc2O)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)CNS(C)(=O)=O)c2ncccc2c1,test_scaffolds
CC(=O)NCCCCCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCN(CC)S(=O)(=O)CC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
COCC(C)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)CCS(=O)(=O)N(C)C)c2ncccc2c1,test_scaffolds
CNC(=O)NCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)c2ccc(C(=O)N(C)C)nc2C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)CCNC(=O)C(C)(C)C)c2ncccc2c1,test_scaffolds
COC(=O)CC(C)(C)CC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)C2CC3C=CC2C3)c2ncccc2c1,test_scaffolds
O=C1CC(C(=O)NC(CC(F)(F)F)c2ccc(F)cc2)C1,test_scaffolds
O=C(NC(CC(F)(F)F)c1ccc(F)cc1)c1ccc[nH]1,test_scaffolds
O=C(NC(CC(F)(F)F)c1ccc(F)cc1)C1CC1(Cl)Cl,test_scaffolds
CC(C)(CNC(=O)CCOc1ccc(F)cc1)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)c1cc2ccccc2c(=O)[nH]1)c1ccncc1,test_scaffolds
CC(COc1ccccc1)C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(Sc1nnnn1C1CC1)C(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)CCOc1ccccc1)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)CCOc1ccccc1F)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)C1CC1(Cl)Cl)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)CCOc1ccccc1Cl)c1ccncc1,test_scaffolds
Cc1cccc(OCCC(=O)NCC(C)(C)c2ccncc2)c1,test_scaffolds
CN(Cc1cn(C)nc1-c1ccc2c(c1)OCCCO2)CC(F)F,test_scaffolds
CN(Cc1ccc(-c2ccncc2)cc1F)CC(F)F,test_scaffolds
Cc1ccc(-c2n[nH]cc2CN(C)CC(F)F)o1,test_scaffolds
CC(C)(CNC(=O)c1cccnc1N1CCCCC1)c1ccncc1,test_scaffolds
CN(Cc1cnc(C2CCCC2)s1)CC(F)F,test_scaffolds
CN(Cc1nc(-c2ccccc2)cs1)CC(F)F,test_scaffolds
CN(Cc1cccc(-c2ccncc2)c1)CC(F)F,test_scaffolds
CN(Cc1ccccc1OCC1CC1)CC(F)F,test_scaffolds
Cc1nc(COc2ccc(CN(C)CC(F)F)cc2)no1,test_scaffolds
CN(Cc1sc(N(C)C)nc1-c1ccccc1)CC(F)F,test_scaffolds
Cc1ccc(-c2ncc(CN(C)CC(F)F)s2)o1,test_scaffolds
CN(Cc1cn(-c2ccccc2)nc1-c1cccnc1)CC(F)F,test_scaffolds
Cc1nn(C)c(Oc2cccnc2)c1CN(C)CC(F)F,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)c3ccc[nH]3)C2)c1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)C1(c2cccc(F)c2)CCOCC1,test_scaffolds
CC(C)(C)OC(=O)N1CCCCC1C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)C1(c2ccc(F)cc2)CCOCC1,test_scaffolds
Cc1ccc(-c2nnn(CC(=O)Nc3ccc4c(c3)COC4)n2)cc1,test_scaffolds
O=C(c1csnn1)N1CCC(OCc2ccc(F)cc2)CC1,test_scaffolds
COc1ccccc1NCC(=O)NCC(C)(C)c1ccncc1,test_scaffolds
CC(C)(CNC(=O)C1(O)Cc2ccccc2C1)c1ccncc1,test_scaffolds
CCN1CCOC(C(=O)NCC(C)(C)c2ccncc2)C1,test_scaffolds
CC(C)(CNC(=O)COc1ccccc1O)c1ccncc1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)c2csnn2)ccn1,test_scaffolds
Cc1noc(-c2ccccc2C(=O)NCC(C)(C)c2ccncc2)n1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)Cc2cccs2)ccn1,test_scaffolds
COc1ccc(-c2n[nH]cc2C(=O)NCc2ncn(C)n2)cc1,test_scaffolds
Cn1cnc(CNC(=O)C2(Sc3ccccc3)CCCC2)n1,test_scaffolds
Cc1ccc(SC2(C(=O)NCc3ncn(C)n3)CCCC2)cc1,test_scaffolds
Cn1cnc(CNC(=O)c2cccnc2-n2cccn2)n1,test_scaffolds
Cc1cc(C(=O)NCc2ncn(C)n2)c(C)n1Cc1cccs1,test_scaffolds
Cc1cccc(C(=O)Nc2ccccc2C(=O)NCc2ncn(C)n2)c1,test_scaffolds
Cc1ccc(C)n1-c1c(C(=O)NCc2ncn(C)n2)cnn1C,test_scaffolds
Cn1cnc(CNC(=O)CCSc2nc3ccccc3s2)n1,test_scaffolds
CC(C)COc1ncc(CNC(=O)C2(C#N)CCCC2)cc1Cl,test_scaffolds
COc1ccc(CCC(=O)N2CCN(Cc3cnnn3C)CC2)cc1,test_scaffolds
O=C(Cc1ccccc1F)N1CCN(Cc2cc[nH]n2)CC1,test_scaffolds
COc1cccc(CC(=O)N2CCN(Cc3cc[nH]n3)CC2)c1,test_scaffolds
COCCCN(C)Cc1cnc(C2CCCC2)s1,test_scaffolds
COCCCN(C)Cc1nc(-c2ccccc2)cs1,test_scaffolds
COCCCN(C)Cc1cnc(-c2ccc(C)o2)s1,test_scaffolds
Cc1cc(CN2CCN(C(=O)C3CCCCC3)CC2)c(C)o1,test_scaffolds
CCS(=O)(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
CN(C)S(=O)(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
CS(=O)(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
Nc1ncc(Cl)cc1S(=O)(=O)N1CCc2cc(F)ccc2C1,test_scaffolds
N#Cc1ccc(S(=O)(=O)N2CCc3cc(F)ccc3C2)cn1,test_scaffolds
Cc1cccc(CS(=O)(=O)NCc2ccnc(OC(C)(C)C)c2)c1,test_scaffolds
CC(C)(C)Oc1cc(CNS(=O)(=O)Cc2ccccc2)ccn1,test_scaffolds
CNc1nc(C(=O)NC2CC(C)OC(C)C2)cs1,test_scaffolds
CC(=O)N1CCOCC1C(=O)NC1CC(C)OC(C)C1,test_scaffolds
c1cc2ncc(CNc3cnn(CC4CCCO4)c3)cc2s1,test_scaffolds
Cc1nn(C)cc1CNc1cnn(CC2CCCO2)c1,test_scaffolds
c1ccc(Cn2ccc(CNc3cnn(CC4CCCO4)c3)c2)cc1,test_scaffolds
CCc1nn(C)c(OC)c1CNc1cnn(CC2CCCO2)c1,test_scaffolds
CC(C)n1cc(NCc2coc(-c3ccccc3)n2)cn1,test_scaffolds
Cc1cc(CNc2cnn(C(C)C)c2)ccc1Oc1cccnc1,test_scaffolds
CC(C)n1cc(NCc2ccccc2-n2cccn2)cn1,test_scaffolds
CC(C)n1cc(NCc2cnc(-c3cccnc3)s2)cn1,test_scaffolds
CC(C)n1cc(NCc2ccc(C(=O)N(C)C)[nH]2)cn1,test_scaffolds
CC(C)n1cc(NCc2nc3cc(Cl)ccc3n2C)cn1,test_scaffolds
CC(C)CCn1cccc1CNc1cnn(C(C)C)c1,test_scaffolds
COCCc1cc(NCC2CCCC(C)C2)n(C)n1,test_scaffolds
CC1CCCC(CNc2ccc3c(c2)C(=O)NC3)C1,test_scaffolds
CCn1nc(C)c(NCc2coc(-c3ccccc3)n2)c1C,test_scaffolds
CCn1nc(C)c(NCc2nc3ccccc3n2C)c1C,test_scaffolds
COCCN(Cc1ccc(C#N)cc1)Cc1cnc2ccsc2c1,test_scaffolds
CCn1nc(C)c(NCc2csc(-c3ccco3)n2)c1C,test_scaffolds
CCn1nc(C)c(NCc2ccc(Oc3cccnc3)c(C)c2)c1C,test_scaffolds
CCn1nc(C)c(NCc2cnc(-c3cccnc3)s2)c1C,test_scaffolds
CCn1nc(C)c(NCc2ccc(C(=O)N(C)C)[nH]2)c1C,test_scaffolds
CCn1nc(C)c(NCc2nc3cc(Cl)ccc3n2C)c1C,test_scaffolds
CCn1nc(C)c(NCC2=Cc3ccccc3OC2)c1C,test_scaffolds
CCn1nc(C)c(NCc2ccc3c(c2)CC(C)(C)O3)c1C,test_scaffolds
c1ccc(-n2cc(NCc3cnc(C4CCC4)s3)cn2)cc1,test_scaffolds
c1ccc(-n2cc(NCc3cnc4cnccn34)cn2)cc1,test_scaffolds
Cc1cc(CNc2cnn(-c3ccccc3)c2)ccc1-n1cncn1,test_scaffolds
c1ccc(-n2cc(NCc3ccc(-n4cncn4)cc3)cn2)cc1,test_scaffolds
CS(=O)(=O)c1ccccc1-n1cc(NCC2CCOCC2)cn1,test_scaffolds
CS(=O)(=O)c1ccccc1-n1cc(NCC2CC3C=CC2C3)cn1,test_scaffolds
CNc1ncc(C(=O)N2CCc3cccc(F)c3C2)s1,test_scaffolds
Clc1ccccc1-n1cc(NCC2CCOCC2)cn1,test_scaffolds
Clc1ccccc1-n1cc(NCc2cnc3cnccn23)cn1,test_scaffolds
FC(F)(F)c1cccc(-n2cc(NCC3CCOCC3)cn2)c1,test_scaffolds
C=CCNc1ncc(C(=O)N2CCc3cccc(F)c3C2)s1,test_scaffolds
CC(=O)N1CCOCC1C(=O)N1CCc2cccc(F)c2C1,test_scaffolds
CCNc1ncc(C(=O)N2CCc3cccc(F)c3C2)s1,test_scaffolds
c1ccc(-c2ccc(CNc3cnn(-c4ncccn4)c3)cc2)cc1,test_scaffolds
Cc1ncccc1CNc1cnn(-c2ncccn2)c1,test_scaffolds
CCNS(=O)(=O)C1CCN(C(=O)c2cc(Cl)c[nH]2)C1,test_scaffolds
CCNS(=O)(=O)C1CCN(C(=O)c2occc2C)C1,test_scaffolds
CCNS(=O)(=O)C1CCN(C(=O)c2ccc(CC)o2)C1,test_scaffolds
CCn1c(=NC(=O)c2ccon2)[nH]c2cc(Cl)ccc21,test_scaffolds
Cc1cc(=O)oc2cc(Oc3nc(C4CC4)ns3)ccc12,test_scaffolds
COc1ccc(C(NC(=O)C2CC(=O)C2)C2CCOCC2)cc1,test_scaffolds
COC(=O)c1ccccc1CN1CCN(CC(F)F)CC1,test_scaffolds
COc1ccc(CN2CCN(CC(F)F)CC2)c(OC)c1,test_scaffolds
CCOc1cccc(CN2CCN(CC(F)F)CC2)c1,test_scaffolds
CCOc1cc(CN2CCN(CC(F)F)CC2)cc(Cl)c1OC,test_scaffolds
C=CCOc1ccc(CN2CCN(CC(F)F)CC2)cc1,test_scaffolds
Fc1cc(F)cc(CN2CCN(CC(F)F)CC2)c1,test_scaffolds
CNC(=O)COc1ccccc1CN1CCN(CC(F)F)CC1,test_scaffolds
Cc1nn(C)cc1CN1CCN(CC(F)F)CC1,test_scaffolds
Cc1ccc(F)c(CN2CCN(CC(F)F)CC2)c1,test_scaffolds
CCCn1nc(C)c(CN2CCN(CC(F)F)CC2)c1C,test_scaffolds
COc1cc(CN2CCN(CC(F)F)CC2)c(SC)cc1OC,test_scaffolds
Fc1cc(CN2CCN(CC(F)F)CC2)ccc1OC(F)F,test_scaffolds
COc1cc(CN2CCN(CC(F)F)CC2)ccc1OC(C)C,test_scaffolds
COc1ccc(C(NC(=O)CN2CCOCC2)C2CCOCC2)cc1,test_scaffolds
CCOc1c(Cl)cc(CN2CCN(CC(F)F)CC2)cc1OC,test_scaffolds
CCn1cc(CN2CCN(CC(F)F)CC2)cn1,test_scaffolds
COc1ccc(CN2CCN(CC(F)F)CC2)c(OC(F)F)c1,test_scaffolds
FC(F)COc1ccc(CN2CCN(CC(F)F)CC2)cc1,test_scaffolds
Fc1ccc(CN2CCN(CC(F)F)CC2)cc1Cl,test_scaffolds
COc1c(C)cc(CN2CCN(CC(F)F)CC2)cc1C,test_scaffolds
C=CCc1cc(CN2CCN(CC(F)F)CC2)cc(OC)c1O,test_scaffolds
CC(C#N)Oc1ccc(CN2CCN(CC(F)F)CC2)cc1,test_scaffolds
COCc1ccc(CN2CCN(CC(F)F)CC2)cc1,test_scaffolds
CCn1nc(C)c(CN2CCN(CC(F)F)CC2)c1C,test_scaffolds
COc1ccc(Br)c(CN2CCN(CC(F)F)CC2)c1,test_scaffolds
COc1cc(CN2CCN(CC(F)F)CC2)cc(Cl)c1OC,test_scaffolds
CC(=O)Nc1ccc(CN2CCN(CC(F)F)CC2)cc1,test_scaffolds
COc1ccc(CN2CCN(CC(F)F)CC2)cc1O,test_scaffolds
CCOc1cc(CN2CCN(CC(F)F)CC2)ccc1OC,test_scaffolds
Cc1cccc(CN2CCN(CC(F)F)CC2)c1C,test_scaffolds
Cc1cc(CN2CCN(CC(F)F)CC2)ccc1F,test_scaffolds
C=CCOc1ccccc1CN1CCN(CC(F)F)CC1,test_scaffolds
COc1ccc(OC(F)F)c(CN2CCN(CC(F)F)CC2)c1,test_scaffolds
COc1ccc(CN2CCN(CC(F)F)CC2)cc1SC,test_scaffolds
COc1ccc(CN2CCN(CC(F)F)CC2)c(OC(C)C)c1,test_scaffolds
COc1ccc(CN2CCN(CC(F)F)CC2)cc1OC(F)F,test_scaffolds
COc1cccc(CN2CCN(CC(F)F)CC2)c1OC,test_scaffolds
COc1cc(OC)c(OC)cc1CN1CCN(CC(F)F)CC1,test_scaffolds
COc1cccc(CN2CCN(CC(F)F)CC2)c1OC(F)F,test_scaffolds
Cc1cc(F)ccc1CN1CCN(CC(F)F)CC1,test_scaffolds
C#CCCOc1ccc(CN2CCN(CC(F)F)CC2)cc1,test_scaffolds
C#CCOc1ccc(CN2CCN(CC(F)F)CC2)cc1,test_scaffolds
COc1c(CN2CCN(CC(F)F)CC2)c(C)nn1C,test_scaffolds
CN(C)C(=O)COc1ccccc1CN1CCN(CC(F)F)CC1,test_scaffolds
FC(F)CN1CCN(Cc2cnc(-c3cccs3)s2)CC1,test_scaffolds
CCc1nn(C)c(OC)c1CN1CCN(CC(F)F)CC1,test_scaffolds
C#CCOc1ccccc1CN1CCN(CC(F)F)CC1,test_scaffolds
Cc1ccc(CN2CCN(CC(F)F)CC2)cc1C,test_scaffolds
CCCOc1cccc(CN2CCN(CC(F)F)CC2)c1,test_scaffolds
COc1cc(OC)c(CN2CCN(CC(F)F)CC2)c(OC)c1,test_scaffolds
Fc1ccc(Cl)cc1CN1CCN(CC(F)F)CC1,test_scaffolds
CC(C)(C)c1n[nH]cc1CN1CCN(CC(F)F)CC1,test_scaffolds
COc1cccc(CN2CCN(CC(F)F)CC2)c1OC(C)C,test_scaffolds
Oc1ccc(Br)c(CN2CCN(CC(F)F)CC2)c1,test_scaffolds
C=CCOc1c(CN2CCN(CC(F)F)CC2)c(C)nn1C,test_scaffolds
CC(=O)Nc1ccccc1CN1CCN(CC(F)F)CC1,test_scaffolds
Fc1c(Cl)cccc1CN1CCN(CC(F)F)CC1,test_scaffolds
CS(=O)c1ccc(CN2CCN(CC(F)F)CC2)cc1,test_scaffolds
Fc1cc(F)c(CN2CCN(CC(F)F)CC2)cc1F,test_scaffolds
CCOc1ccc(CN2CCN(CC(F)F)CC2)cc1OC,test_scaffolds
Cc1ccc(CN2CCN(CC(F)F)CC2)cc1F,test_scaffolds
Fc1cccc(F)c1CN1CCN(CC(F)F)CC1,test_scaffolds
Fc1cc(CN2CCN(CC(F)F)CC2)ccc1Cl,test_scaffolds
COc1ccc(CN2CCN(CC(F)F)CC2)c(Cl)c1OC,test_scaffolds
CCc1nn(C)c(CC)c1CN1CCN(CC(F)F)CC1,test_scaffolds
Cc1ncccc1CN1CCN(C(=O)c2ccc(F)cc2Cl)CC1,test_scaffolds
Cc1nn(C)cc1CN1CCN(C(=O)OC(C)(C)C)CC1C,test_scaffolds
CCn1cc(CN2CCN(C(=O)OC(C)(C)C)CC2C)cn1,test_scaffolds
CC(=O)Nc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2C)cc1,test_scaffolds
COc1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2C)cc1O,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)C(C)=C3CCCC3)C2)c1,test_scaffolds
CC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccnn1C,test_scaffolds
CC1CN(C(=O)OC(C)(C)C)CCN1Cc1cccc(O)c1,test_scaffolds
Cc1n[nH]cc1CN1CCN(C(=O)OC(C)(C)C)CC1C,test_scaffolds
CC1CN(C(=O)OC(C)(C)C)CCN1Cc1cnn(C(C)(C)C)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)Cc3ccon3)C2)c1,test_scaffolds
CCCC(C)(O)C(=O)N1CCCC(n2cc(C(=O)OCC)cn2)C1,test_scaffolds
Cc1ncccc1CN1CCN(C(=O)c2c(F)cccc2Cl)CC1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)CO)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)C(C)O)C2)c1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)Cn3ccnc3)C2)c1,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3c(F)cccc3F)CC2)c(C)o1,test_scaffolds
Cc1ncccc1CN1CCN(C(=O)c2c(F)cccc2F)CC1,test_scaffolds
COCCN1CCN(C(=O)c2ccc[nH]2)CC1=O,test_scaffolds
COCCN1CCN(C(=O)Cn2ccnn2)CC1=O,test_scaffolds
COCCN1CCN(C(=O)C2CC2(Cl)Cl)CC1=O,test_scaffolds
COCCN1CCN(C(=O)c2cc(Br)cn2C)CC1=O,test_scaffolds
CN(Cc1cnccn1)Cc1cnc(N(C)C)s1,test_scaffolds
Brc1cccc(C2CN(Cc3cncs3)CCO2)c1,test_scaffolds
Brc1ccccc1C1CN(Cc2cncs2)CCO1,test_scaffolds
CCN(CC)C(=O)C1CCN(Cc2nc3c(s2)CC(C)CC3)CC1,test_scaffolds
CCN(CC)C(=O)C1CCN(Cc2cnc(C3CC3)s2)CC1,test_scaffolds
c1csc(C2CN(Cc3ccccc3-n3cccn3)CCO2)c1,test_scaffolds
c1cc(CN2CCOC(c3cccs3)C2)cc(-n2cccn2)c1,test_scaffolds
Cc1ccc(CN2CCOC(c3cccs3)C2)s1,test_scaffolds
Cc1nnc(-c2cccc(C(=O)NC3(C)Cc4ccccc4C3)c2)o1,test_scaffolds
C#CCN1CCC(C(=O)NC2(C)Cc3ccccc3C2)CC1,test_scaffolds
CC1(NC(=O)C2CC23CCOCC3)Cc2ccccc2C1,test_scaffolds
c1csc(C2CN(Cc3cnc4ccsc4c3)CCO2)c1,test_scaffolds
Cc1ccsc1CN1CCOC(c2cccs2)C1,test_scaffolds
CC1(NC(=O)CCOc2cccc(C(N)=O)c2)Cc2ccccc2C1,test_scaffolds
N#Cc1csc(CN2CCOC(c3cccs3)C2)c1,test_scaffolds
NC(=O)c1csc(CN2CCOC(c3cccs3)C2)c1,test_scaffolds
c1csc(CN2CCOC(c3cccs3)C2)c1,test_scaffolds
CC1(NC(=O)CSc2ccncc2)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)c2cnc3n(c2=O)CCS3)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)CCNC(=O)c2cccs2)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)CCc2nc(-c3ncccn3)no2)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)c2ccc(Cn3ccccc3=O)o2)Cc2ccccc2C1,test_scaffolds
Cn1ccc(C(=O)NC2(C)Cc3ccccc3C2)cc1=O,test_scaffolds
CN(C)C(=O)N1CCC(C(=O)NC2(C)Cc3ccccc3C2)CC1,test_scaffolds
Cc1nn(C(F)F)c(C)c1CC(=O)NC1(C)Cc2ccccc2C1,test_scaffolds
Cc1ccc(=O)n(CC(=O)NC2(C)Cc3ccccc3C2)n1,test_scaffolds
CC1(NC(=O)C2COc3ccccc32)Cc2ccccc2C1,test_scaffolds
CC(=O)N1CCC(C(=O)NC2(C)Cc3ccccc3C2)CC1,test_scaffolds
CC1(NC(=O)c2scnc2C2CC2)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)C2CCNC(=O)C2)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)Cc2ccc(-n3cccn3)cc2)Cc2ccccc2C1,test_scaffolds
CCCC(=O)N1CCC(C(=O)NC2(C)Cc3ccccc3C2)CC1,test_scaffolds
CC1(NC(=O)CCOc2ccc(C(N)=O)cc2)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)c2cccc(-n3cnnn3)c2)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)C2CCN(S(C)(=O)=O)CC2)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)CCc2nc(-c3ccccn3)no2)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)c2cc(-c3ccncc3)on2)Cc2ccccc2C1,test_scaffolds
Cn1ccc(CN2CCN(c3ccc(C#N)cc3F)CC2)c1,test_scaffolds
Cc1c(CN2CCN(c3ccc(C#N)cc3F)CC2)cc(C#N)n1C,test_scaffolds
CN(C(=O)c1c(O)cc(F)cc1F)c1ccc2c(c1)CCO2,test_scaffolds
CN(C(=O)c1cnn2cc(Br)cnc12)c1cccc(F)c1,test_scaffolds
CCc1nsc(N(C)C(C)c2ccc(S(C)(=O)=O)cc2)n1,test_scaffolds
CCc1nsc(NCCc2cc(F)cc3c2OCOC3)n1,test_scaffolds
COC(=O)c1cc(CN2CCN(c3ccc(C#N)cc3F)CC2)c[nH]1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)NC1(C)Cc2ccccc2C1,test_scaffolds
Cc1cc(CC(=O)NC2(C)Cc3ccccc3C2)n[nH]1,test_scaffolds
CC1(NC(=O)CCn2cnc3ccccc3c2=O)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)Cc2cccc3cccnc23)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)c2cc3c([nH]c2=O)CCCC3)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)c2cccc(-n3cccn3)c2)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)C2CCN(C(=O)C(C)(C)C)CC2)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)c2[nH]nc3c2CCCC3)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)C2CCN(CC(F)(F)F)CC2)Cc2ccccc2C1,test_scaffolds
CC(NC(=O)C1CCCCC1)C(=O)NC1(C)Cc2ccccc2C1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)NC1(C)Cc2ccccc2C1,test_scaffolds
Cc1c(C(=O)NC2(C)Cc3ccccc3C2)cnn1C1CCOCC1,test_scaffolds
CC1(NC(=O)CN2C(=O)CCc3ccccc32)Cc2ccccc2C1,test_scaffolds
COc1ccccc1OCCC(=O)NC1(C)Cc2ccccc2C1,test_scaffolds
CC(NC(=O)c1ccoc1)C(=O)NC1(C)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)c2cc[nH]c(=O)c2)Cc2ccccc2C1,test_scaffolds
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1(C)Cc2ccccc2C1,test_scaffolds
CC(C)C(=O)N1CCC(C(=O)NC2(C)Cc3ccccc3C2)CC1,test_scaffolds
CC1(NC(=O)c2cnc(-c3ccccn3)s2)Cc2ccccc2C1,test_scaffolds
CC1(NC(=O)CCC2CCOCC2)Cc2ccccc2C1,test_scaffolds
FC(F)n1ccnc1CN1CCN(Cc2cccc3cn[nH]c23)CC1,test_scaffolds
Cc1ncccc1CN1CCN(Cc2nccn2C(F)F)CC1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)Cc2n[nH]c3ccccc23)c1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)c2nc3ccccc3s2)c1,test_scaffolds
N#Cc1ccc(OC2CCC(NC(=O)C3CC(=O)C3)CC2)nc1,test_scaffolds
N#Cc1ccc(OC2CCC(NC(=O)C#Cc3ccccc3)CC2)nc1,test_scaffolds
O=C(CNS(=O)(=O)c1cccs1)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(C#Cc1ccccc1)Nc1ccc2c(c1)COC2,test_scaffolds
CC(c1nc(-c2cccs2)no1)N1CCN(Cc2ccn[nH]2)CC1,test_scaffolds
O=C(Cn1nnc(-c2ccccc2)n1)Nc1ccc2c(c1)COC2,test_scaffolds
O=C(c1csnn1)N1CCC(OCc2ccccc2F)CC1,test_scaffolds
O=C(CO)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
CNC(=O)NCC(=O)NC1CCCC1c1ccccc1C(F)(F)F,test_scaffolds
O=C(CN1CCN(Cc2n[nH]c(=O)[nH]2)CC1)Nc1ccccc1,test_scaffolds
Cc1n[nH]c(SCCC(=O)N2CCc3cc(F)ccc3C2)n1,test_scaffolds
O=C(Cn1ccnn1)N1CCc2cc(F)ccc2C1,test_scaffolds
O=C(CN1CCN(Cc2n[nH]c(=O)[nH]2)CC1)N1CCCCCC1,test_scaffolds
O=c1[nH]nc(CN2CCN(Cc3ccccn3)CC2)[nH]1,test_scaffolds
O=c1[nH]nc(CN2CCCC2c2ccc3c(c2)OCCO3)[nH]1,test_scaffolds
CCc1ccccc1NC(=O)CN1CCN(Cc2n[nH]c(=O)[nH]2)CC1,test_scaffolds
O=C(CN1CCN(Cc2n[nH]c(=O)[nH]2)CC1)Nc1ccc(F)cc1,test_scaffolds
CN(CCCCc1ccccc1)Cc1n[nH]c(=O)[nH]1,test_scaffolds
O=c1[nH]nc(CN(Cc2ccccc2)CC2CCC2)[nH]1,test_scaffolds
Cn1cc(C2CCN(Cc3n[nH]c(=O)[nH]3)CC2)cn1,test_scaffolds
CCn1cc(C2CCN(Cc3n[nH]c(=O)[nH]3)CC2)cn1,test_scaffolds
O=C(CC1CCCCC1)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1,test_scaffolds
CN(CCc1ccc(Br)cc1)Cc1n[nH]c(=O)[nH]1,test_scaffolds
CC(C)C(C#N)N1CCN(C(=O)CN(CC(F)F)C2CC2)CC1,test_scaffolds
CC(Cc1ccc(Cl)cc1)N(C)Cc1n[nH]c(=O)[nH]1,test_scaffolds
O=c1[nH]nc(CN2CCC(OC3CCOCC3)CC2)[nH]1,test_scaffolds
O=c1[nH]nc(CN2CCN(c3ncnc4ccsc34)CC2)[nH]1,test_scaffolds
CC1CN(Cc2n[nH]c(=O)[nH]2)c2ccc(F)cc2O1,test_scaffolds
O=c1[nH]nc(CN2CCN(S(=O)(=O)Cc3ccon3)CC2)[nH]1,test_scaffolds
CCN(Cc1n[nH]c(=O)[nH]1)CC(O)c1ccc(C)cc1,test_scaffolds
Cc1cc2c(cc1Br)N(Cc1n[nH]c(=O)[nH]1)CC(C)O2,test_scaffolds
CCc1nsc(Nc2cnn(CC(=O)NC3CCCC3)c2)n1,test_scaffolds
CC(C(=O)Nc1cccc(F)c1)N1CCN(Cc2n[nH]c(=O)[nH]2)CC1,test_scaffolds
Cc1noc(C)c1N(C)CC(=O)N1CCN(C(C#N)C(C)C)CC1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)Cn2ccnn2)ccn1,test_scaffolds
CCN1CCOC(C(=O)NCc2ccnc(OC(C)(C)C)c2)C1,test_scaffolds
CCc1cnccc1C(=O)NCc1ccnc(OC(C)(C)C)c1,test_scaffolds
COC(=O)C1CCCN(Cc2cc(Br)c(OC)s2)C1,test_scaffolds
COC(=O)C1CCCN(Cc2ccc(C)s2)C1,test_scaffolds
COC(=O)C1CCCN(Cc2cn[nH]c2-c2cccc(C)c2)C1,test_scaffolds
COC(=O)C1CCCN(Cc2nc3c(s2)CC(C)CC3)C1,test_scaffolds
COC(=O)C1CCCN(Cc2sccc2C)C1,test_scaffolds
COC(=O)C1CCCN(Cc2cc(C(N)=O)cs2)C1,test_scaffolds
COC(=O)C1CCCN(Cc2cc(C#N)cs2)C1,test_scaffolds
COC(=O)C1CCCN(Cc2cnc(C3CC3)s2)C1,test_scaffolds
Cc1cn(-c2ccccc2Cl)nc1NC(=O)c1cscn1,test_scaffolds
COc1ccnc(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)c1,test_scaffolds
Cc1cn(-c2ccccc2Cl)nc1NC(=O)c1nccnc1N,test_scaffolds
Cc1cn(-c2ccccc2Cl)nc1NC(=O)c1ccc(=O)n(C)c1,test_scaffolds
Cc1cn(-c2ccccc2Cl)nc1NC(=O)c1ccc(=O)[nH]c1C,test_scaffolds
Cc1cn(-c2ccccc2Cl)nc1NC(=O)C1CCC(=O)N1,test_scaffolds
Cc1cccc(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)n1,test_scaffolds
Cc1cn(-c2ccccc2Cl)nc1NC(=O)C1CC(=O)N(C)C1,test_scaffolds
Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(C)OCC1CC1,test_scaffolds
Cc1ccc(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)nc1,test_scaffolds
Cc1cn(-c2ccccc2Cl)nc1NC(=O)C1CNC(=O)C1,test_scaffolds
Cc1cn(-c2ccccc2Cl)nc1NC(=O)c1ccccn1,test_scaffolds
Cc1cn(-c2ccccc2Cl)nc1NC(=O)CCCn1cccc1,test_scaffolds
CC1CCc2nc(CN3CCCC(C(=O)N(C)C)C3)sc2C1,test_scaffolds
Cc1cnc(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)cn1,test_scaffolds
CN(C)C(=O)C1CCCN(Cc2cnc(C3CC3)s2)C1,test_scaffolds
Cc1cn(-c2ccccc2Cl)nc1NC(=O)c1ccc(C#N)cn1,test_scaffolds
Cc1cn(-c2ccccc2Cl)nc1NC(=O)COCC1CCCO1,test_scaffolds
Cc1cn(-c2ccccc2Cl)nc1NC(=O)CCC1CCCOC1,test_scaffolds
Cc1cn(-c2ccccc2Cl)nc1NC(=O)c1cnccn1,test_scaffolds
Cc1cn(-c2ccccc2Cl)nc1NC(=O)CCc1cnn(C)c1,test_scaffolds
Cc1cc(=O)[nH]cc1C(=O)Nc1nn(-c2ccccc2Cl)cc1C,test_scaffolds
CCN1CC(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)CC1=O,test_scaffolds
COC(=O)c1ccc(N2CCN(Cc3ccn(C)c3)C(C)C2)cc1,test_scaffolds
COc1ccccc1CC1CCCN1Cc1ccc(C#N)o1,test_scaffolds
COc1ccccc1CC1CCCN1Cc1ccc(CO)o1,test_scaffolds
COc1ccccc1CC1CCCN1Cc1ccco1,test_scaffolds
COC(=O)c1ccccc1CN1CCN(C(=O)CC(F)(F)F)CC1,test_scaffolds
Cc1cc(C)c(CN2CCN(C(=O)CC(F)(F)F)CC2)cc1C,test_scaffolds
COc1ccc(CN2CCN(C(=O)CC(F)(F)F)CC2)c(OC)c1,test_scaffolds
CCOc1cccc(CN2CCN(C(=O)CC(F)(F)F)CC2)c1,test_scaffolds
C=CCOc1ccc(CN2CCN(C(=O)CC(F)(F)F)CC2)cc1,test_scaffolds
O=C(CC(F)(F)F)N1CCN(Cc2cc(F)cc(F)c2)CC1,test_scaffolds
Cc1nn(C)cc1CN1CCN(C(=O)CC(F)(F)F)CC1,test_scaffolds
Cc1ccc(F)c(CN2CCN(C(=O)CC(F)(F)F)CC2)c1,test_scaffolds
CCCn1nc(C)c(CN2CCN(C(=O)CC(F)(F)F)CC2)c1C,test_scaffolds
O=C(CC(F)(F)F)N1CCN(CC2CC=CCC2)CC1,test_scaffolds
CCn1cc(CN2CCN(C(=O)CC(F)(F)F)CC2)cn1,test_scaffolds
O=C(CC(F)(F)F)N1CCN(Cc2ccc(F)c(Cl)c2)CC1,test_scaffolds
COc1c(C)cc(CN2CCN(C(=O)CC(F)(F)F)CC2)cc1C,test_scaffolds
COCc1ccc(CN2CCN(C(=O)CC(F)(F)F)CC2)cc1,test_scaffolds
CCn1nc(C)c(CN2CCN(C(=O)CC(F)(F)F)CC2)c1C,test_scaffolds
CC(=O)Nc1ccc(CN2CCN(C(=O)CC(F)(F)F)CC2)cc1,test_scaffolds
COc1ccc(CN2CCN(C(=O)CC(F)(F)F)CC2)cc1O,test_scaffolds
Cc1cccc(CN2CCN(C(=O)CC(F)(F)F)CC2)c1C,test_scaffolds
C=CCOc1ccccc1CN1CCN(C(=O)CC(F)(F)F)CC1,test_scaffolds
Cc1cc(CN2CCN(C(=O)CC(F)(F)F)CC2)ccc1F,test_scaffolds
COc1cccc(CN2CCN(C(=O)CC(F)(F)F)CC2)c1OC,test_scaffolds
Cc1cc(F)ccc1CN1CCN(C(=O)CC(F)(F)F)CC1,test_scaffolds
C#CCOc1ccc(CN2CCN(C(=O)CC(F)(F)F)CC2)cc1,test_scaffolds
COc1c(CN2CCN(C(=O)CC(F)(F)F)CC2)c(C)nn1C,test_scaffolds
CCc1nn(C)c(OC)c1CN1CCN(C(=O)CC(F)(F)F)CC1,test_scaffolds
C#CCOc1ccccc1CN1CCN(C(=O)CC(F)(F)F)CC1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)CC(F)(F)F)CC2)cc1C,test_scaffolds
CCCOc1cccc(CN2CCN(C(=O)CC(F)(F)F)CC2)c1,test_scaffolds
O=C(CC(F)(F)F)N1CCN(Cc2cc(Cl)ccc2F)CC1,test_scaffolds
CC(C)(C)c1n[nH]cc1CN1CCN(C(=O)CC(F)(F)F)CC1,test_scaffolds
Cn1nccc1CN1CCN(C(=O)CC(F)(F)F)CC1,test_scaffolds
CC(=O)Nc1ccccc1CN1CCN(C(=O)CC(F)(F)F)CC1,test_scaffolds
O=C(CC(F)(F)F)N1CCN(Cc2cccc(Cl)c2F)CC1,test_scaffolds
CS(=O)c1ccc(CN2CCN(C(=O)CC(F)(F)F)CC2)cc1,test_scaffolds
O=C(CC(F)(F)F)N1CCN(Cc2cc(F)c(F)cc2F)CC1,test_scaffolds
Cc1ccc(CN2CCN(C(=O)CC(F)(F)F)CC2)cc1F,test_scaffolds
O=C(CC(F)(F)F)N1CCN(Cc2c(F)cccc2F)CC1,test_scaffolds
O=C(CC(F)(F)F)N1CCN(Cc2ccc(Cl)c(F)c2)CC1,test_scaffolds
Cc1n[nH]cc1CN1CCN(C(=O)CC(F)(F)F)CC1,test_scaffolds
CCc1nn(C)c(CC)c1CN1CCN(C(=O)CC(F)(F)F)CC1,test_scaffolds
CN(CCc1cccc2ccccc12)Cc1cc(C(N)=O)cs1,test_scaffolds
N#Cc1cc(SCC(O)CO)nc2ccc(Cl)cc12,test_scaffolds
Fc1cccc(CN(Cc2cnc(C3CC3)s2)CC2CCCO2)c1,test_scaffolds
CN(Cc1cnc(C2CC2)s1)C(C)(C)c1ccc2c(c1)OCO2,test_scaffolds
Cn1nncc1CN1CCNC(=O)C1c1ccccc1,test_scaffolds
N#Cc1ccc(C=CCN2CCNC(=O)C2c2ccccc2)cc1,test_scaffolds
COc1ccccc1C=CCN1CCNC(=O)C1c1ccccc1,test_scaffolds
O=C1NCCN(CC=Cc2ccc(F)cc2)C1c1ccccc1,test_scaffolds
Cc1ccc(-c2n[nH]cc2CN2CC(=O)NC3CCCCC32)cc1,test_scaffolds
Cn1ncc(N2CCCC2C(C)(C)O)c(Cl)c1=O,test_scaffolds
OCC(Nc1ncc(F)cn1)c1ccc(Cl)c(F)c1,test_scaffolds
O=C1CN(Cc2c[nH]nc2-c2c(F)cccc2F)C2CCCCC2N1,test_scaffolds
O=C1CN(Cc2c[nH]nc2-c2ccccc2)C2CCCCC2N1,test_scaffolds
O=C1CN(Cc2c[nH]nc2-c2ccccc2F)C2CCCCC2N1,test_scaffolds
O=C1CN(Cc2c[nH]nc2-c2ccc(F)cc2)C2CCCCC2N1,test_scaffolds
O=C1CN(Cc2c[nH]nc2-c2cccc(Cl)c2)C2CCCCC2N1,test_scaffolds
Cc1cc(N2CCN(Cc3coc4ccccc34)CC2)nc(C)n1,test_scaffolds
CCCCNC(=O)C1CCCN(Cc2nc3c(s2)CC(C)CC3)C1,test_scaffolds
CCCCNC(=O)C1CCCN(Cc2cnc(C3CC3)s2)C1,test_scaffolds
Cc1ocnc1CNC(=O)Nc1ccc2c(c1)CCC2,test_scaffolds
Cc1ocnc1CNC(=O)Nc1ccc(N2CCCC2=O)cc1,test_scaffolds
O=C(NCc1cc(Cl)ccn1)Nc1cccc(C(=O)NC2CC2)c1,test_scaffolds
CCCC(C)NC(=O)C1CCCN(Cc2cnc(C3CC3)s2)C1,test_scaffolds
COc1cc(NC(=O)NCc2ncoc2C)ccc1N1CCCC1=O,test_scaffolds
Cc1ccccc1CC(=O)N1CCN(Cc2cnc3cnccn23)CC1,test_scaffolds
Cc1ccccc1CC(=O)N1CCN(Cc2cc[nH]n2)CC1,test_scaffolds
CCCNC(=O)C1CCCN(Cc2nc3c(s2)CC(C)CC3)C1,test_scaffolds
CCCNC(=O)C1CCCN(Cc2cnc(C3CC3)s2)C1,test_scaffolds
Cc1ocnc1CNC(=O)Nc1cccc(COC2CCCCC2)c1,test_scaffolds
Cc1cc(CN2CCOC(C(N)=O)C2)ccc1-n1cncn1,test_scaffolds
NC(=O)C1CN(Cc2cnc3ccc(Br)cn23)CCO1,test_scaffolds
NC(=O)C1CN(Cc2ccc(-c3ccncc3)cc2F)CCO1,test_scaffolds
COc1ccc2ccccc2c1CN1CCOC(C(N)=O)C1,test_scaffolds
NC(=O)C1CN(CC2=Cc3cc(Cl)cc(Cl)c3OC2)CCO1,test_scaffolds
NC(=O)C1CN(Cc2coc3ccccc23)CCO1,test_scaffolds
COc1sc(CN2CCOC(C(N)=O)C2)cc1Br,test_scaffolds
N#Cc1ccc2ncc(CN3CCOC(C(N)=O)C3)n2c1,test_scaffolds
NC(=O)C1CN(Cc2cccc(-c3cccnc3)c2)CCO1,test_scaffolds
Cc1ccn2c(CN3CCOC(C(N)=O)C3)cnc2c1,test_scaffolds
CCc1oc2ccccc2c1CN1CCOC(C(N)=O)C1,test_scaffolds
NC(=O)C1CN(Cc2ccccc2OCc2ccccn2)CCO1,test_scaffolds
NC(=O)C1CN(Cc2nc(-c3ccccc3)cs2)CCO1,test_scaffolds
NC(=O)C1CN(CC2=Cc3ccccc3OC2)CCO1,test_scaffolds
NC(=O)C1CN(Cc2c3ccccc3cc3ccccc23)CCO1,test_scaffolds
Cc1cccn2c(CN3CCOC(C(N)=O)C3)cnc12,test_scaffolds
CC(C)(C)c1ccc(CN2CCOC(C(N)=O)C2)s1,test_scaffolds
Cc1ocnc1CNC(=O)Nc1nnc(Cc2cccc(F)c2)s1,test_scaffolds
NC(=O)C1CN(Cc2ccc(-n3cncn3)cc2)CCO1,test_scaffolds
CN(C)c1nc(-c2ccccc2)c(CN2CCOC(C(N)=O)C2)s1,test_scaffolds
N#Cc1csc(CN2CCOC(C(N)=O)C2)c1,test_scaffolds
Cc1ocnc1CNC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1,test_scaffolds
COc1ccc(CN2CCOC(C(N)=O)C2)c2ccccc12,test_scaffolds
Cc1ccc2ncc(CN3CCOC(C(N)=O)C3)n2c1,test_scaffolds
Cc1ccnc(-c2ccc(NC(=O)NCc3ncoc3C)cc2)n1,test_scaffolds
Cc1ocnc1CNC(=O)Nc1ccnc(Oc2ccccc2)c1,test_scaffolds
Cc1ocnc1CNC(=O)Nc1cnn(CC(F)(F)F)c1,test_scaffolds
Cc1ocnc1CNC(=O)Nc1ccc(COC2CCCC2)cc1,test_scaffolds
Cc1ocnc1CNC(=O)Nc1cnn(CC(F)F)c1,test_scaffolds
CCc1cnc(NC(=O)N2CCCC2c2c(C)n[nH]c2C)s1,test_scaffolds
Cc1ocnc1CNC(=O)Nc1cnn(CC(C)C)c1,test_scaffolds
COc1ccc(NC(=O)N2CCCC2c2c(C)n[nH]c2C)c(C)n1,test_scaffolds
Cc1ocnc1CNC(=O)Nc1ccccc1N(C)C1CCCC1,test_scaffolds
CCCN(Cc1c[nH]nc1-c1ccc(C)o1)CC(F)F,test_scaffolds
NC(=O)N1CCCN(Cc2cnc(C3CCCC3)s2)CC1,test_scaffolds
NC(=O)N1CCCN(Cc2nc(-c3ccccc3)cs2)CC1,test_scaffolds
CC(C)C(C)NC(=O)C1CCN(Cc2cnc(C3CC3)s2)CC1,test_scaffolds
CC1CCc2nc(CN3CCC(C(=O)NC(C)C)CC3)sc2C1,test_scaffolds
CC(C)NC(=O)C1CCN(Cc2cnc(C3CC3)s2)CC1,test_scaffolds
Cc1nn(CCO)c(C)c1CN1CCN(C(=O)OCC(C)C)CC1,test_scaffolds
Cc1nn(C)cc1CN1CCN(C(=O)OCC(C)C)CC1,test_scaffolds
CCCn1nc(C)c(CN2CCN(C(=O)OCC(C)C)CC2)c1C,test_scaffolds
CCn1cc(CN2CCN(C(=O)OCC(C)C)CC2)cn1,test_scaffolds
CC(C)COC(=O)N1CCN(Cc2ccc(OC(C)C#N)cc2)CC1,test_scaffolds
COCc1ccc(CN2CCN(C(=O)OCC(C)C)CC2)cc1,test_scaffolds
CCn1nc(C)c(CN2CCN(C(=O)OCC(C)C)CC2)c1C,test_scaffolds
CC(=O)Nc1ccc(CN2CCN(C(=O)OCC(C)C)CC2)cc1,test_scaffolds
COc1ccc(CN2CCN(C(=O)OCC(C)C)CC2)cc1O,test_scaffolds
COc1cccc(CN2CCN(C(=O)OCC(C)C)CC2)c1OC,test_scaffolds
COc1c(CN2CCN(C(=O)OCC(C)C)CC2)c(C)nn1C,test_scaffolds
CCc1nn(C)c(OC)c1CN1CCN(C(=O)OCC(C)C)CC1,test_scaffolds
CC(C)COC(=O)N1CCN(Cc2c[nH]nc2C(C)(C)C)CC1,test_scaffolds
CC(C)COC(=O)N1CCN(Cc2ccnn2C)CC1,test_scaffolds
CC(C)COC(=O)N1CCN(Cc2cccc(O)c2)CC1,test_scaffolds
CC(=O)Nc1ccccc1CN1CCN(C(=O)OCC(C)C)CC1,test_scaffolds
CC(C)COC(=O)N1CCN(Cc2ccc(S(C)=O)cc2)CC1,test_scaffolds
CC(C)COC(=O)N1CCN(Cc2cnn(C(C)(C)C)c2)CC1,test_scaffolds
Cc1n[nH]cc1CN1CCN(C(=O)OCC(C)C)CC1,test_scaffolds
CCc1nn(C)c(CC)c1CN1CCN(C(=O)OCC(C)C)CC1,test_scaffolds
Brc1cccc2c1CCN(Cc1cnc3cnccn13)C2,test_scaffolds
Cc1ncccc1CN1CCc2c(Br)cccc2C1,test_scaffolds
c1ccc(NC2CCN(Cc3cncs3)C2)cc1,test_scaffolds
c1ccc(NC2CCN(Cc3cnc4cnccn34)C2)cc1,test_scaffolds
C1=C(CN2CCC(Nc3ccccc3)C2)COCC1,test_scaffolds
Cc1ncsc1CN1CCC(Nc2ccccc2)C1,test_scaffolds
Cc1ccc(-c2ncc(CN3CCC(OC4CCCC4)CC3)s2)o1,test_scaffolds
Cc1cccc(NC(=O)N2CCN(CC3=CCCOC3)CC2)c1,test_scaffolds
Cc1cccc(NC(=O)N2CCN(Cc3cccn3C)CC2)c1,test_scaffolds
Cc1cccc(NC(=O)CN(C)Cc2cc(Cl)ccc2F)n1,test_scaffolds
Cc1cccc(NC(=O)CN(C)Cc2cccc(Cl)c2F)n1,test_scaffolds
Cc1cccc(NC(=O)CN(C)Cc2cc(F)c(F)cc2F)n1,test_scaffolds
Cc1cccc(NC(=O)CN(C)Cc2c(F)cccc2F)n1,test_scaffolds
Cc1ccc(NC(=O)CN(C)Cc2cc(Cl)ccc2F)nc1,test_scaffolds
Cc1ccc(NC(=O)CN(C)Cc2cccc(Cl)c2F)nc1,test_scaffolds
Cc1ccc(NC(=O)CN(C)Cc2cc(F)c(F)cc2F)nc1,test_scaffolds
Cc1ccc(NC(=O)CN(C)Cc2c(F)cccc2F)nc1,test_scaffolds
Cc1c[nH]c(=NC(=O)Cc2cccc(OCc3cccnc3)c2)[nH]1,test_scaffolds
Cc1oncc1NC(=O)c1ccc(C(=O)OC(C)(C)C)cc1,test_scaffolds
CCn1c(=NC(=O)C2CCn3cncc3C2)[nH]c2cc(Cl)ccc21,test_scaffolds
COc1ccc(C2CCN(Cc3cnc4nc(C)cc(C)n34)C2)cc1,test_scaffolds
Fc1cccc(-c2noc(C3CCCN(Cc4ccco4)C3)n2)c1,test_scaffolds
Fc1ccc(-c2noc(C3CCCN(Cc4ccco4)C3)n2)cc1,test_scaffolds
CN(Cc1cccc(-n2cccn2)c1)C(C(N)=O)c1cccc(F)c1,test_scaffolds
CN(Cc1cnc2ccsc2c1)C(C(N)=O)c1cccc(F)c1,test_scaffolds
Cc1nn(C)cc1CN1CCN(C(=O)CC2CCCCC2)CC1,test_scaffolds
CCn1cc(CN2CCN(C(=O)CC3CCCCC3)CC2)cn1,test_scaffolds
Cn1ccc(CN2CCN(C(=O)CC3CCCCC3)CC2)c1,test_scaffolds
CCn1nc(C)c(CN2CCN(C(=O)CC3CCCCC3)CC2)c1C,test_scaffolds
Cc1c(CN2CCN(C(=O)CC3CCCCC3)CC2)cc(C#N)n1C,test_scaffolds
COc1c(CN2CCN(C(=O)CC3CCCCC3)CC2)c(C)nn1C,test_scaffolds
Cn1nccc1CN1CCN(C(=O)CC2CCCCC2)CC1,test_scaffolds
COC(=O)c1cc(CN2CCN(C(=O)CC3CCCCC3)CC2)c[nH]1,test_scaffolds
Cc1n[nH]cc1CN1CCN(C(=O)CC2CCCCC2)CC1,test_scaffolds
Cc1csc(C2CCCN(Cc3cn(C)nc3C)C2)n1,test_scaffolds
Cc1csc(C2CCCN(Cc3cnc(C(C)C)s3)C2)n1,test_scaffolds
Cc1csc(C2CCCN(Cc3cncs3)C2)n1,test_scaffolds
Cc1csc(C2CCCN(Cc3c[nH]nc3-c3cccs3)C2)n1,test_scaffolds
CCc1nn(C)c(OC)c1CN1CCCC(c2nc(C)cs2)C1,test_scaffolds
Cc1csc(C2CCCN(Cc3c[nH]nc3C(C)(C)C)C2)n1,test_scaffolds
Cc1csc(C2CCCN(Cc3cnc(C(C)(C)C)s3)C2)n1,test_scaffolds
Cc1csc(C2CCCN(Cc3sc(N(C)C)nc3C)C2)n1,test_scaffolds
Cc1csc(C2CCCN(Cc3c[nH]nc3C)C2)n1,test_scaffolds
Cc1csc(C2CCCN(Cc3cnc(CC(C)C)s3)C2)n1,test_scaffolds
CCc1nn(C)c(CC)c1CN1CCCC(c2nc(C)cs2)C1,test_scaffolds
CCN(CC)c1ncc(CN2CCCC(c3nccs3)C2)s1,test_scaffolds
Cc1nn(C)cc1CN1CCCC(c2nccs2)C1,test_scaffolds
CC(C)c1ncc(CN2CCCC(c3nccs3)C2)s1,test_scaffolds
c1csc(C2CCCN(Cc3cncs3)C2)n1,test_scaffolds
c1csc(-c2n[nH]cc2CN2CCCC(c3nccs3)C2)c1,test_scaffolds
COc1c(CN2CCCC(c3nccs3)C2)c(C)nn1C,test_scaffolds
CCc1nn(C)c(OC)c1CN1CCCC(c2nccs2)C1,test_scaffolds
CC(C)(C)c1n[nH]cc1CN1CCCC(c2nccs2)C1,test_scaffolds
CC(C)(C)c1ncc(CN2CCCC(c3nccs3)C2)s1,test_scaffolds
C=CCOc1c(CN2CCCC(c3nccs3)C2)c(C)nn1C,test_scaffolds
Cc1nc(N(C)C)sc1CN1CCCC(c2nccs2)C1,test_scaffolds
Cc1n[nH]cc1CN1CCCC(c2nccs2)C1,test_scaffolds
CC(C)Cc1ncc(CN2CCCC(c3nccs3)C2)s1,test_scaffolds
CCc1nn(C)c(CC)c1CN1CCCC(c2nccs2)C1,test_scaffolds
CCc1csc(C2CCCN(Cc3cn(C)nc3C)C2)n1,test_scaffolds
CCc1csc(C2CCCN(Cc3cnc(C(C)C)s3)C2)n1,test_scaffolds
CCc1csc(C2CCCN(Cc3cncs3)C2)n1,test_scaffolds
CCc1csc(C2CCCN(Cc3c[nH]nc3C(C)(C)C)C2)n1,test_scaffolds
CCc1csc(C2CCCN(Cc3c[nH]nc3C)C2)n1,test_scaffolds
Cn1nccc1CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1,test_scaffolds
N#Cc1ccc2ncc(CN3CCN(Cc4cccc(O)c4)CC3)n2c1,test_scaffolds
Cc1ccn2c(CN3CCN(Cc4cccc(O)c4)CC3)cnc2c1,test_scaffolds
Cc1cccn2c(CN3CCN(Cc4cccc(O)c4)CC3)cnc12,test_scaffolds
Cc1ccc2ncc(CN3CCN(Cc4cccc(O)c4)CC3)n2c1,test_scaffolds
COc1cc(CN2CCOC(c3nc(C)cs3)C2)cc2c1OCO2,test_scaffolds
Cc1csc(C2CN(Cc3cnc(C4CCCC4)s3)CCO2)n1,test_scaffolds
Cc1csc(C2CN(CC(C)(C)C)CCO2)n1,test_scaffolds
Cc1csc(C2CN(CC(C)(C)CCC#N)CCO2)n1,test_scaffolds
CC(C)(CCC#N)CN1CCOC(c2nc(C(C)(C)C)cs2)C1,test_scaffolds
COc1ncnc2c1CN(Cc1ccc(C(=O)N(C)C)[nH]1)CC2,test_scaffolds
COc1ncnc2c1CN(Cc1cn[nH]c1-c1cccc(C)c1)CC2,test_scaffolds
COc1ncnc2c1CN(Cc1cnc3ccsc3c1)CC2,test_scaffolds
COc1ncnc2c1CN(Cc1cccn1C)CC2,test_scaffolds
COc1ncnc2c1CN(Cc1cccn1CCC(C)C)CC2,test_scaffolds
Cn1cc(C(=O)Nc2cccc(-n3cnnn3)c2)c(C(C)(C)C)n1,test_scaffolds
Cc1ccc(NC(=O)c2cn(C)nc2C(C)(C)C)cc1-n1cnnn1,test_scaffolds
Cc1nnnn1-c1cccc(NC(=O)c2cn(C)nc2C(C)(C)C)c1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(S(C)(=O)=O)nc2)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(-c3cnco3)cc2)c(C(C)(C)C)n1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)c3cn(C)nc3C(C)(C)C)c2)n[nH]1,test_scaffolds
COc1ccc(N(C)C(=O)c2cn(C)nc2C(C)(C)C)cn1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)Nc2cccc(-c3ncc[nH]3)c2)c(C(C)(C)C)n1,test_scaffolds
O=C(OCC1CC1)c1ccc(-n2cnc3ccccc32)nc1,test_scaffolds
CC1CCCC1NC(=O)c1cn(C)nc1C(C)(C)C,test_scaffolds
CC1(COC(=O)c2ccc(-n3cnc4ccccc43)nc2)COC1,test_scaffolds
O=C(OCCC1CCCO1)c1ccc(-n2cnc3ccccc32)nc1,test_scaffolds
C#CCC(OC(=O)c1ccc(-n2cnc3ccccc32)nc1)C1CC1,test_scaffolds
COc1ccc(NC(=O)c2cn(C)nc2C(C)(C)C)c(C)n1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(C(N)=O)nc2)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(F)nc2)c(C(C)(C)C)n1,test_scaffolds
Cn1cc(C(=O)Nc2nc(-c3nccn3C)cs2)c(C(C)(C)C)n1,test_scaffolds
Cc1ccc(NC(=O)c2cn(C)nc2C(C)(C)C)cn1,test_scaffolds
CC(C)Cn1ncc(C(=O)N2CCCCC2C)c1C1CC1,test_scaffolds
N#Cc1ccsc1NC(=O)c1ncn(-c2ccccc2)n1,test_scaffolds
CC(C)Cn1ncc(C(=O)Nc2cccc3cccnc23)c1C1CC1,test_scaffolds
CN(C(=O)c1cn(C)nc1C(C)(C)C)c1nc2ccccc2o1,test_scaffolds
Cc1nc(Nc2cc(C)n(C)n2)c2c3c(sc2n1)CCC3,test_scaffolds
CN(C(=O)c1ncn(-c2ccccc2)n1)c1ccccn1,test_scaffolds
COC(=O)c1ccsc1NC(=O)c1ncn(-c2ccccc2)n1,test_scaffolds
CCc1cc(C#N)c(NC(=O)c2ncn(-c3ccccc3)n2)s1,test_scaffolds
O=C(c1ncn(-c2ccccc2)n1)N(CC(F)(F)F)c1ccccn1,test_scaffolds
O=C(Nc1cccc(C(F)(F)F)n1)c1ncn(-c2ccccc2)n1,test_scaffolds
Cc1sc(NC(=O)c2ncn(-c3ccccc3)n2)c(C(N)=O)c1C,test_scaffolds
Cc1ccc2cccc(NC(=O)c3cnn(CC(C)C)c3C3CC3)c2n1,test_scaffolds
CCc1c(C)sc(NC(=O)c2ncn(-c3ccccc3)n2)c1C#N,test_scaffolds
N#Cc1ccc(NC(=O)c2ncn(-c3ccccc3)n2)nc1,test_scaffolds
CN(C(=O)c1ncn(-c2ccccc2)n1)c1ccc(Cl)cn1,test_scaffolds
COc1cc(CN2CCOC(c3nccs3)C2)cc2c1OCO2,test_scaffolds
c1csc(Cn2cccc2CN2CCOC(c3nccs3)C2)c1,test_scaffolds
c1csc(C2CN(Cc3cnc(C4CCCC4)s3)CCO2)n1,test_scaffolds
Cc1cc(C(N)=O)c(NC(=O)c2ncn(-c3ccccc3)n2)s1,test_scaffolds
c1csc(-c2ncc(CN3CCOC(c4nccs4)C3)s2)c1,test_scaffolds
Cn1cc(CN2CCOC(c3nccs3)C2)c(-c2ccncc2)n1,test_scaffolds
c1ccc(-c2csc(CN3CCOC(c4nccs4)C3)c2)cc1,test_scaffolds
Fc1cccc(N2CCCC2)c1CN1CCOC(c2nccs2)C1,test_scaffolds
CC(C)(CCC#N)CN1CCOC(c2nccs2)C1,test_scaffolds
CN(Cc1ccccc1)C(=O)Nc1ccc(-n2ncn(C)c2=O)cc1,test_scaffolds
c1cnc(-n2cc(NCc3cccc4c3OCCCO4)cn2)nc1,test_scaffolds
c1ccc(-c2nc(CNc3cnn(-c4ncccn4)c3)cs2)nc1,test_scaffolds
c1cnc(-n2cc(NCc3csc(-c4ccco4)n3)cn2)nc1,test_scaffolds
Fc1cc(-c2ccncc2)ccc1CNc1cnn(-c2ncccn2)c1,test_scaffolds
c1cnc(-n2cc(NCc3cnc(-c4cccs4)s3)cn2)nc1,test_scaffolds
c1cnc(-n2cc(NCc3cccnc3)cn2)nc1,test_scaffolds
Fc1ccccc1-n1cc(NCc2cnc(C3CCC3)s2)cn1,test_scaffolds
Fc1ccccc1-n1cc(NCc2ccc(-n3ccnc3)cc2)cn1,test_scaffolds
Fc1ccccc1-n1cc(NCC2CCOCC2)cn1,test_scaffolds
Fc1ccccc1-n1cc(NCc2cnc3cnccn23)cn1,test_scaffolds
Cc1cc(CNc2cnn(-c3ccccc3F)c2)ccc1-n1cncn1,test_scaffolds
Fc1ccccc1-n1cc(NCc2ccc(-n3cncn3)cc2)cn1,test_scaffolds
Fc1ccccc1-n1cc(NCc2cnn(Cc3ccccc3)c2)cn1,test_scaffolds
Fc1ccccc1-n1cc(NCc2ccc3c(c2)OCCO3)cn1,test_scaffolds
FC(F)(F)Cn1cc(NCc2coc(-c3ccccc3)n2)cn1,test_scaffolds
CCCn1c(CNc2cnn(CC(F)(F)F)c2)nc2ccccc21,test_scaffolds
Cc1ccc(-c2nc(CNc3cnn(CC(F)(F)F)c3)co2)cc1,test_scaffolds
FC(F)(F)Cn1cc(NCc2csc(-c3ccco3)n2)cn1,test_scaffolds
FC(F)(F)Cn1cc(NCc2ccccc2-n2cccn2)cn1,test_scaffolds
COc1cc(CNc2cnn(CC(F)(F)F)c2)cc2c1OCO2,test_scaffolds
Cn1c(CNc2cnn(CC(F)(F)F)c2)nc2cc(Cl)ccc21,test_scaffolds
FC(F)(F)Cn1cc(NCC2=Cc3ccccc3OC2)cn1,test_scaffolds
FC(F)(F)Cn1cc(NCc2ccc3c(c2)CCO3)cn1,test_scaffolds
CC1(C)Cc2cc(CNc3cnn(CC(F)(F)F)c3)ccc2O1,test_scaffolds
Cn1cc(COC(=O)c2ccc(CCNC(N)=O)cc2)cn1,test_scaffolds
Cc1nc(COC(=O)c2ccc(CCNC(N)=O)cc2)oc1C,test_scaffolds
Brc1ccccc1-n1cc(NCC2CCOCC2)cn1,test_scaffolds
FC(F)(F)c1ccc(-n2cc(NCC3CCOCC3)cn2)cc1,test_scaffolds
COc1ccc(F)cc1NCc1ccc(CO)o1,test_scaffolds
COc1ccc(F)cc1NCc1csc(-c2ccccn2)n1,test_scaffolds
COc1ccc(F)cc1NCc1cnc(-c2cccnc2)s1,test_scaffolds
COCc1ccc(CNc2cc(F)ccc2OC)o1,test_scaffolds
COc1ccc(F)cc1NCc1cnn(Cc2ccccc2)c1,test_scaffolds
Cc1ncccc1CNC1CC(=O)N(C)C1c1ccc(Cl)cc1,test_scaffolds
CN1C(=O)CC(NCc2cccnc2)C1c1ccc(Cl)cc1,test_scaffolds
Cc1cc(NCC2=CCCOC2)c2ncccc2c1,test_scaffolds
Cc1cc(NCc2ccc(-n3cncn3)c(C)c2)c2ncccc2c1,test_scaffolds
Cc1cc(NCc2ccc(-n3cncn3)cc2)c2ncccc2c1,test_scaffolds
Cn1cnc(CNCc2cc(C(F)(F)F)ccc2Cl)n1,test_scaffolds
Cn1cnc(CNCc2cc(Cl)ccc2Br)n1,test_scaffolds
Cn1cnc(CNCc2ccccc2C(F)(F)F)n1,test_scaffolds
Cn1cnc(CNCc2ccc(F)cc2C(F)(F)F)n1,test_scaffolds
Cn1cnc(CNCc2cc(F)cc(C(F)(F)F)c2)n1,test_scaffolds
CC1(NCc2cc(C(N)=O)cs2)Cc2ccccc2C1,test_scaffolds
Cc1ncccc1CNC1(C)Cc2ccccc2C1,test_scaffolds
Cc1cc(CNC2(C)Cc3ccccc3C2)ccc1-n1cncn1,test_scaffolds
CC1(NCc2cc(C#N)cs2)Cc2ccccc2C1,test_scaffolds
CC1(NCc2ccc(-n3cncn3)cc2)Cc2ccccc2C1,test_scaffolds
Cc1nn(C)c(Oc2cccnc2)c1CNc1ccc2c(c1)COC2,test_scaffolds
Fc1ccccc1-c1n[nH]cc1CNc1ccc2c(c1)COC2,test_scaffolds
c1ccc(-c2n[nH]cc2CNc2ccc3c(c2)COC3)cc1,test_scaffolds
Cc1ccc(-c2n[nH]cc2CNc2ccc3c(c2)COC3)cc1,test_scaffolds
Cc1cc(C(=O)OCc2cnn(C)c2)c(C)cc1Br,test_scaffolds
c1ccc(-n2ncc(CNc3ccc4c(c3)COC4)n2)cc1,test_scaffolds
c1cc(CNc2ccc3c(c2)COC3)c2c(c1)OCCCO2,test_scaffolds
COc1ccc(-c2n[nH]cc2CNc2ccc3c(c2)COC3)cc1,test_scaffolds
c1cncc(-c2ncc(CNc3ccc4c(c3)COC4)s2)c1,test_scaffolds
N#CCCn1cc(CNc2ccc3c(c2)COC3)c(-c2ccccc2)n1,test_scaffolds
Fc1ccc(-c2n[nH]cc2CNc2ccc3c(c2)COC3)cc1,test_scaffolds
Cc1cn(-c2ccccc2Cl)nc1NCc1cnnn1C,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3ccccn3)cnc2s1,test_scaffolds
CC(NC(=O)Nc1ccc2c(c1)OCO2)c1nc[nH]n1,test_scaffolds
NC(=O)c1cccc(NC(=O)c2ncn(-c3ccccc3)n2)n1,test_scaffolds
CC(C)Cn1ncc(C(=O)N2CCC(C)CC2C)c1C1CC1,test_scaffolds
CC(C)N(C(=O)c1ncn(-c2ccccc2)n1)C1CCOCC1,test_scaffolds
Cc1nn(C)c(C)c1OC(=O)c1ncn(-c2ccccc2)n1,test_scaffolds
Cn1cc(C(=O)N2CCCC3CCCC32)c(C(C)(C)C)n1,test_scaffolds
CN1CCN(C(=O)c2cn(C)nc2C(C)(C)C)c2cc(F)ccc21,test_scaffolds
O=C(Nc1cc(Cl)c(Cl)cn1)c1ncn(-c2ccccc2)n1,test_scaffolds
CN1CCN(C(=O)c2cn(C)nc2C(C)(C)C)c2ccc(F)cc21,test_scaffolds
CC(C)Cn1ncc(C(=O)N2CC(C)CCC2C)c1C1CC1,test_scaffolds
CC(C)Cn1ncc(C(=O)Nc2nc3ccc(F)cn3n2)c1C1CC1,test_scaffolds
COc1ncc(C)cc1NC(=O)c1cn(C)nc1C(C)(C)C,test_scaffolds
O=C(c1ncn(-c2ccccc2)n1)N(CC(F)(F)F)C1CCCC1,test_scaffolds
CCn1c(SCc2n[nH]c(=O)[nH]2)nnc1-c1ccco1,test_scaffolds
Nn1c(SCc2n[nH]c(=O)[nH]2)nnc1-c1ccco1,test_scaffolds
O=c1[nH]nc(CSc2ncnc3c2cnn3-c2ccccc2)[nH]1,test_scaffolds
Cc1sc2nc(SCc3n[nH]c(=O)[nH]3)n(C)c(=O)c2c1C,test_scaffolds
CCn1c(SCc2n[nH]c(=O)[nH]2)nc2sc(C)c(C)c2c1=O,test_scaffolds
Cn1c(SCc2n[nH]c(=O)[nH]2)nnc1-c1ccco1,test_scaffolds
C=CCn1c(SCc2n[nH]c(=O)[nH]2)nc2sc(C)c(C)c2c1=O,test_scaffolds
C=CCn1c(SCc2n[nH]c(=O)[nH]2)nc2sccc2c1=O,test_scaffolds
Cn1c(SCc2n[nH]c(=O)[nH]2)nc2sccc2c1=O,test_scaffolds
O=c1[nH]nc(CSc2nnc(C3CC3)n2Cc2ccco2)[nH]1,test_scaffolds
CCn1c(SCCC(=O)c2ccc(F)cc2)nnc1C1CC1,test_scaffolds
O=c1[nH]nc(Cn2nnn(-c3ccccc3)c2=O)[nH]1,test_scaffolds
CC(C)(C)n1nnnc1SCc1n[nH]c(=O)[nH]1,test_scaffolds
O=c1[nH]nc(CSc2nnnn2C2CCCC2)[nH]1,test_scaffolds
O=C(NC1CC1)c1cc(SCc2n[nH]c(=O)[nH]2)nc2ccccc12,test_scaffolds
CC(C)Cn1nnnc1SCc1n[nH]c(=O)[nH]1,test_scaffolds
C=CCn1c(SCc2n[nH]c(=O)[nH]2)nnc1-c1ccco1,test_scaffolds
O=c1[nH]nc(CSc2ncnc3c2cnn3-c2ccc(F)cc2)[nH]1,test_scaffolds
O=c1[nH]nc(CSc2nc(Cc3cccs3)n[nH]2)[nH]1,test_scaffolds
Cc1sc2nc(SCc3n[nH]c(=O)[nH]3)nc(N)c2c1C,test_scaffolds
O=c1[nH]nc(Cn2c(-c3ccccc3)noc2=O)[nH]1,test_scaffolds
O=c1[nH]nc(CSc2nnnn2CC(F)(F)F)[nH]1,test_scaffolds
Cc1nc(NC(=O)c2cn(C)nc2C(C)(C)C)cc(C2CC2)n1,test_scaffolds
CN(C(=O)c1ncn(-c2ccccc2)n1)c1ncccc1F,test_scaffolds
COC(C)C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1,test_scaffolds
CNC(=O)c1cccc(NC(=O)c2ncn(-c3ccccc3)n2)n1,test_scaffolds
COc1cccnc1N(C)C(=O)c1ncn(-c2ccccc2)n1,test_scaffolds
COc1cc(NC(=O)c2cc(C)c(Br)cc2C)ncn1,test_scaffolds
CCNC(=O)c1cc(NC(=O)C(CC)OCC)nc2ccccc12,test_scaffolds
CC(=O)c1ccc(NC(=O)c2ncn(-c3ccccc3)n2)nc1,test_scaffolds
COc1ccc(F)cc1NC(=O)c1cc(C)ccc1N1CCCC1=O,test_scaffolds
COc1ccc(F)cc1NC(=O)c1c(C)nn2cccnc12,test_scaffolds
COc1ccc(F)cc1NC(=O)C(C(C)C)N1CCCS1(=O)=O,test_scaffolds
COc1ccc(F)cc1NC(=O)C1(C#N)CCCCC1,test_scaffolds
COc1ccc(F)cc1NC(=O)c1ccccc1Cn1cncn1,test_scaffolds
COc1ccc(F)cc1NC(=O)c1ccnc2ccccc12,test_scaffolds
COc1ccc(F)cc1NC(=O)c1ncoc1C1CCCO1,test_scaffolds
Cc1cc(NC(=O)c2cccnc2OCC(F)F)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)c2cccnc2N(C)C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)c2cccnc2C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)c2cnn(C(C)C)c2C2CC2)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)C(NS(C)(=O)=O)C(C)(C)C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)c2ccc(C)nc2C)c2ncccc2c1,test_scaffolds
Cc1cc(NC(=O)C(NC(=O)CC(C)C)C(C)C)c2ncccc2c1,test_scaffolds
CC(=O)NC(C(=O)Nc1cc(C)cc2cccnc12)C(C)C,test_scaffolds
CCCn1ncc(C(=O)Nc2cc(C)cc3cccnc23)c1C1CC1,test_scaffolds
COCCOc1ncccc1C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)C2(C)COC(=O)OC2)c2ncccc2c1,test_scaffolds
CCOC(CC)C(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
Cn1c(N)nnc1SCc1nn(-c2ccccc2)c2c1CCC2,test_scaffolds
CCN(CC)S(=O)(=O)CCNc1ccc2cc(C#N)ccc2n1,test_scaffolds
Cc1nccn1-c1cncc(NCC2(O)CCCc3ccccc32)n1,test_scaffolds
CC(=O)N1CCCCC1C(=O)Nc1ccc2c(c1)COC2,test_scaffolds
Cc1c(CNc2ncnc3nn(C)cc23)cnn1C,test_scaffolds
Cc1nc(CNc2ncnc3oc(C)c(C)c23)c(C)s1,test_scaffolds
Cc1nc(CNc2ncnc3ncccc23)c(C)s1,test_scaffolds
COc1c(Br)cccc1CCNc1ncnc2oncc12,test_scaffolds
CC(CNc1ncnc2nn(C)cc12)c1nc(-c2ccccc2)no1,test_scaffolds
CCOC(=O)CC(C)CNc1ncnc2nn(C)cc12,test_scaffolds
Cn1cc(-c2cccc(CNc3ncnc4ncccc34)c2)cn1,test_scaffolds
COc1ccccc1OCC(C)CNc1ncnc2oncc12,test_scaffolds
Cn1cc2c(NCc3cccnc3OCC(F)F)ncnc2n1,test_scaffolds
Cc1cccc2[nH]c(CNc3ncnc4nn(C)cc34)nc12,test_scaffolds
CC(C)(C)c1nc(CCNc2ncnc3oncc23)cs1,test_scaffolds
COc1cc(C(C)Nc2ncnc3oc(C)c(C)c23)ccc1F,test_scaffolds
Cc1oc2ncnc(NC(C)c3cccc(F)c3F)c2c1C,test_scaffolds
CC1CC(Nc2ncnc3c2cnn3-c2ncccn2)CC(C)O1,test_scaffolds
CC(C)(CNc1ncnc2c1cnn2-c1ccncc1)c1ccncc1,test_scaffolds
COC(=O)c1cccc(CCNc2ncnc3oncc23)c1,test_scaffolds
CC(C)COc1ncc(CNc2ncnc3nn(C)cc23)cc1Cl,test_scaffolds
FC(F)(F)c1nn(Cc2nnnn2-c2ccccc2)c2ccncc12,test_scaffolds
N#Cc1ccc2nc(NC3CCCC3C(N)=O)ccc2c1,test_scaffolds
CCC(CCO)CNc1ccc2cc(C#N)ccc2n1,test_scaffolds
N#Cc1ccc2nc(NC3CCN(C(=O)C4CCCC4)C3)ccc2c1,test_scaffolds
CCCC(C)C1CCCN1c1cc(-n2cccn2)nc(N)n1,test_scaffolds
Cn1c(CNc2cccc(S(C)(=O)=O)c2)nnc1-c1ccccc1,test_scaffolds
Cn1c(CNc2ccc(Cl)c(C#N)c2)nnc1-c1ccccc1,test_scaffolds
COc1cc(CN(C)c2ncc(Cl)cn2)ccc1O,test_scaffolds
COc1cc(CN(C)c2ncc(F)cn2)ccc1O,test_scaffolds
Cc1ccc(CC(=O)N2CCN(Cc3cnc4cnccn34)CC2)cc1,test_scaffolds
Cc1ccc(CC(=O)N2CCN(Cc3cc[nH]n3)CC2)cc1,test_scaffolds
O=C(c1cccc(O)c1)N1CCN(Cc2cnc3cnccn23)CC1,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3cccc(O)c3)CC2)c(C)o1,test_scaffolds
Cc1ncccc1CN1CCN(C(=O)c2cccc(O)c2)CC1,test_scaffolds
COC(=O)Nc1cccc(NCc2nnc(-c3ccccc3)n2C)c1,test_scaffolds
Cc1cc(NCc2nnc(-c3ccccc3)n2C)c(C(N)=O)cc1F,test_scaffolds
CNC(=O)c1cc(C)ccc1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
COC(=O)c1cc(NCc2nnc(-c3ccccc3)n2C)ccc1C,test_scaffolds
COc1ccc(C)c(NCc2nnc(-c3ccccc3)n2C)c1,test_scaffolds
COCc1c(Cl)cccc1NCc1nnc(-c2ccccc2)n1C,test_scaffolds
Cc1ccc(CN2CCCC(n3cccn3)C2)s1,test_scaffolds
Cc1ccsc1CN1CCCC(n2cccn2)C1,test_scaffolds
NC(=O)c1csc(CN2CCCC(n3cccn3)C2)c1,test_scaffolds
N#Cc1csc(CN2CCCC(n3cccn3)C2)c1,test_scaffolds
c1cnn(C2CCCN(Cc3cnc(C4CC4)s3)C2)c1,test_scaffolds
Cc1ncccc1CN1CCCC1c1cccc2c1OCCO2,test_scaffolds
NC(=O)c1csc(CN2Cc3ccccc3-c3ccccc3C2)c1,test_scaffolds
Fc1ccc(C2CN(Cc3cncs3)CCO2)cc1Cl,test_scaffolds
Cc1ncsc1CN1CCOC(c2ccc(F)c(Cl)c2)C1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(C)c(C)cc2C)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccccc2C(=O)OC)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OC)cc2OC)CC1,test_scaffolds
CCOc1cccc(CN2CCN(C(=O)CC)CC2)c1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OC)c(OCC(C)C)c2)CC1,test_scaffolds
CCOc1cc(CN2CCN(C(=O)CC)CC2)cc(Cl)c1OC,test_scaffolds
CCOc1c(CN2CCN(C(=O)CC)CC2)c(C)nn1CC(C)C,test_scaffolds
C=CCOc1ccc(CN2CCN(C(=O)CC)CC2)cc1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(F)cc(F)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccccc2OCC(=O)NC)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cn(C)nc2C)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(C)ccc2F)CC1,test_scaffolds
C=CCOc1ccc(CN2CCN(C(=O)CC)CC2)cc1Cl,test_scaffolds
CCCn1nc(C)c(CN2CCN(C(=O)CC)CC2)c1C,test_scaffolds
CCC(=O)N1CCN(Cc2cc(OC)c(OC)cc2SC)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OC(F)F)c(F)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2c(C)cc(Cl)cc2C)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OC(C)C)c(OC)c2)CC1,test_scaffolds
CCOc1c(Cl)cc(CN2CCN(C(=O)CC)CC2)cc1OC,test_scaffolds
CCOc1cccc(CN2CCN(C(=O)CC)CC2)c1OC(F)F,test_scaffolds
CCC(=O)N1CCN(Cc2cccc(OCCOC)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cnn(CC)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OC)cc2OC(F)F)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OCC(F)F)cc2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(Br)c(C)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(C(F)(F)F)ccc2Cl)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(F)c(Cl)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(C)c(OC(F)F)c(C)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(C)c(OC)c(C)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(Cl)ccc2Br)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cccc(OCCCC#N)c2)CC1,test_scaffolds
C=CCc1cc(CN2CCN(C(=O)CC)CC2)cc(OC)c1O,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(COC)cc2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OC(C)C#N)cc2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OCC(C)C)cc2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2c(C)nn(CC)c2C)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(OC)ccc2Br)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(Cl)c(OC)c(OC)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(NC(C)=O)cc2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OC)c(O)c2)CC1,test_scaffolds
CCOc1cc(CN2CCN(C(=O)CC)CC2)ccc1OC,test_scaffolds
CCC(=O)N1CCN(Cc2cccc(C)c2C)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cccc(OC)c2OC(F)F)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(F)c(C)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(F)c(C(F)(F)F)c2)CC1,test_scaffolds
C=CCOc1ccccc1CN1CCN(C(=O)CC)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2c(C)nn(CCC(=O)OC)c2C)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(OC)ccc2OC(F)F)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OC)c(SC)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OC)cc2OC(C)C)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OC)c(OC(F)F)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cccc(OC)c2OC)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(OC)c(OC)cc2OC)CC1,test_scaffolds
C=CCOc1ccc(CN2CCN(C(=O)CC)CC2)cc1OC,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(F)cc2C)CC1,test_scaffolds
C#CCCOc1ccc(CN2CCN(C(=O)CC)CC2)cc1,test_scaffolds
C#CCOc1ccc(CN2CCN(C(=O)CC)CC2)cc1,test_scaffolds
CCC(=O)N1CCN(Cc2ccccc2OCC(=O)N(C)C)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(Cl)cc(Cl)c2OC)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2c(C)nn(C)c2OC)CC1,test_scaffolds
CCCCOc1ccc(CN2CCN(C(=O)CC)CC2)cc1,test_scaffolds
CCC(=O)N1CCN(Cc2cnc(-c3cccs3)s2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(F)cc(C(F)(F)F)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(C)cc2Br)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(F)cc2OC(F)(F)F)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2c(CC)nn(C)c2OC)CC1,test_scaffolds
C#CCOc1ccccc1CN1CCN(C(=O)CC)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(C(F)(F)F)ccc2F)CC1,test_scaffolds
CCCOc1ccc(CN2CCN(C(=O)CC)CC2)cc1OC,test_scaffolds
CCC(=O)N1CCN(Cc2c(OC)cc(OC)cc2OC)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(C)c(C)c2)CC1,test_scaffolds
CCCOc1cccc(CN2CCN(C(=O)CC)CC2)c1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(Cl)ccc2F)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2c[nH]nc2C(C)(C)C)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cccc(OC)c2OC(C)C)CC1,test_scaffolds
CCCOc1cc(CN2CCN(C(=O)CC)CC2)ccc1OC,test_scaffolds
CCC(=O)N1CCN(Cc2ccccc2OCCOC)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(O)ccc2Br)CC1,test_scaffolds
C=CCOc1c(CN2CCN(C(=O)CC)CC2)c(C)nn1C,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(Cl)c(C(F)(F)F)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cccc(OC(F)(F)F)c2)CC1,test_scaffolds
CCOc1c(OC)cc(CN2CCN(C(=O)CC)CC2)cc1OC,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OCCOC)cc2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccccc2NC(C)=O)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(C)c(C)cc2OC(F)F)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cccc(Cl)c2F)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(S(C)=O)cc2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(Br)cc2C)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OC(C)C(=O)OC)cc2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(F)c(F)cc2F)CC1,test_scaffolds
CCOc1cc(CN2CCN(C(=O)CC)CC2)ccc1OC(F)F,test_scaffolds
CCOc1ccc(CN2CCN(C(=O)CC)CC2)cc1OC,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(C)c(F)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2c(F)cccc2F)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(Cl)c(F)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OC)c(OC)c2Cl)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(C)c(OCC(=O)OC)c(C)c2)CC1,test_scaffolds
C=C(C)COc1cc(CN2CCN(C(=O)CC)CC2)ccc1OC,test_scaffolds
CCNC(=O)COc1ccc(CN2CCN(C(=O)CC)CC2)cc1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(OC(F)F)c(Cl)c2)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(Cl)c(OC)cc2Cl)CC1,test_scaffolds
CCC(=O)N1CCN(Cc2c(CC)nn(C)c2CC)CC1,test_scaffolds
CC1(C)COC(c2ccccc2)CN1Cc1cncs1,test_scaffolds
CC1(C)COC(c2ccccc2)CN1Cc1ccc(-n2cncn2)cc1,test_scaffolds
Cc1ncsc1CN1CC(c2ccccc2)OCC1(C)C,test_scaffolds
CC(C)c1ncc(CN2CCOC(c3ccc(F)c(F)c3)C2)s1,test_scaffolds
Fc1ccc(C2CN(Cc3cncs3)CCO2)cc1F,test_scaffolds
Cc1ncsc1CN1CCOC(c2ccc(F)c(F)c2)C1,test_scaffolds
CN(CCN1CCOCC1)Cc1cnc2cnccn12,test_scaffolds
CCN(CC)c1ncc(CN2CCOC(c3ccccc3F)C2)s1,test_scaffolds
Fc1ccccc1C1CN(Cc2cccc(-n3cccn3)c2)CCO1,test_scaffolds
CC(C)c1ncc(CN2CCOC(c3ccccc3F)C2)s1,test_scaffolds
Fc1ccccc1C1CN(Cc2ncccc2C(F)(F)F)CCO1,test_scaffolds
Fc1ccccc1C1CN(Cc2cncs2)CCO1,test_scaffolds
Fc1ccccc1C1CN(Cc2ccc(-n3cncn3)cc2)CCO1,test_scaffolds
Cc1nc(N(C)C)sc1CN1CCOC(c2ccccc2F)C1,test_scaffolds
Cc1ncsc1CN1CCOC(c2ccccc2F)C1,test_scaffolds
CC(C)Cc1ncc(CN2CCOC(c3ccccc3F)C2)s1,test_scaffolds
Cc1ncsc1CN1CCOC(c2cccc(F)c2)C1,test_scaffolds
CCc1noc(CN(C)Cc2ccc(COC)o2)n1,test_scaffolds
CCc1noc(CN(C)Cc2cc3cc(F)ccc3o2)n1,test_scaffolds
CCc1noc(CN(C)Cc2cnc3ncccn23)n1,test_scaffolds
CCc1noc(CN(C)Cc2cn(C)nc2-c2cccnc2)n1,test_scaffolds
CCc1noc(CN(C)Cc2nc(-c3ccccc3)cs2)n1,test_scaffolds
CCc1noc(CN(C)Cc2cnc(-c3ccsc3)s2)n1,test_scaffolds
CCc1noc(CN(C)Cc2cnc3nc(C)cc(C)n23)n1,test_scaffolds
CCc1noc(CN(C)Cc2ccc(CO)o2)n1,test_scaffolds
CCc1noc(CN(C)Cc2cc3cc(C)c(C)cc3o2)n1,test_scaffolds
CCc1noc(CN(C)Cc2c[nH]nc2-c2cccnc2)n1,test_scaffolds
CCc1noc(CN(C)Cc2cnc(N3CCOCC3)nc2)n1,test_scaffolds
CCc1nc2ccccc2n1C1CCN(C(=O)Nc2ccncc2)CC1,test_scaffolds
CCc1ccc(C2=CCN(C(=O)c3ccc(=O)n(C)c3)CC2)cc1,test_scaffolds
CCc1noc(CN(C)Cc2cc3cc(OC)ccc3o2)n1,test_scaffolds
OCc1ccc(CN2CCCCC2c2nc(-c3ccccc3)no2)o1,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3ccc(F)cc3F)CC2)c(C)o1,test_scaffolds
Cc1ncccc1CN1CCN(C(=O)c2ccc(F)cc2F)CC1,test_scaffolds
Cc1nnc(CN(C)CC2=Cc3cc(Cl)ccc3OC2)n1C,test_scaffolds
Cc1nnc(CN(C)CC2=Cc3ccccc3OC2)n1C,test_scaffolds
Cc1ncccc1CN1CCN(C(=O)c2ccc(Cl)cc2F)CC1,test_scaffolds
c1nc(C2CC2)sc1CN1CCCCC1CN1CCOCC1,test_scaffolds
CC(C)c1nn(-c2ccccc2)cc1CN1CCC2(C1)OCCO2,test_scaffolds
c1cc(CN2CCC3(C2)OCCO3)cc(-n2cccn2)c1,test_scaffolds
Cc1nn(-c2ccccc2)cc1CN1CCC2(C1)OCCO2,test_scaffolds
Cc1nn(-c2ccc(Cl)cc2)c(C)c1CN1CCC2(C1)OCCO2,test_scaffolds
CC1CN(c2ccccc2CN2CCC3(C2)OCCO3)CC(C)O1,test_scaffolds
c1cncc(-c2ncc(CN3CCC4(C3)OCCO4)s2)c1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CN1CCC2(C1)OCCO2,test_scaffolds
CCCn1c(CN2CCC3(C2)OCCO3)nc2ccccc21,test_scaffolds
CC(C)(C)c1nn(-c2ccccc2)cc1CN1CCC2(C1)OCCO2,test_scaffolds
Cc1nn(-c2ccc(F)cc2F)c(C)c1CN1CCC2(C1)OCCO2,test_scaffolds
c1ccc(N2CCOCC2)c(CN2CCC3(C2)OCCO3)c1,test_scaffolds
Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCC2(C1)OCCO2,test_scaffolds
Fc1ccc(-n2cc(CN3CCC4(C3)OCCO4)cn2)cc1,test_scaffolds
Cc1nn(C)c(Oc2cccnc2)c1CN1CCC2(C1)OCCO2,test_scaffolds
O=C(C1CCCCN1Cc1cnc2cnccn12)N1CCOCC1,test_scaffolds
Cc1ccn2c(CN3CCCCC3C(=O)N3CCOCC3)cnc2c1,test_scaffolds
Cc1cccn2c(CN3CCCCC3C(=O)N3CCOCC3)cnc12,test_scaffolds
Cc1ccc2ncc(CN3CCCCC3C(=O)N3CCOCC3)n2c1,test_scaffolds
CCc1ccc(CN2CCN(Cc3ccn(C)c3)CC2)s1,test_scaffolds
CCc1ccc(CN2CCN(Cc3cc(C#N)n(C)c3C)CC2)s1,test_scaffolds
CCc1ccc(CN2CCN(Cc3c[nH]c(C(=O)OC)c3)CC2)s1,test_scaffolds
CCc1ccc(CN2CCN(Cc3cccn3C)CC2)s1,test_scaffolds
c1ccc(-n2cccn2)c(CN2CCCC(CN3CCOCC3)C2)c1,test_scaffolds
Cn1nccc1CN1CCCC(CN2CCOCC2)C1,test_scaffolds
CCc1nc2ccccc2n1C1CCN(C(=O)c2cnc(C)cn2)CC1,test_scaffolds
CCc1nc2ccccc2n1C1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
CCc1nc2ccccc2n1C1CCN(C(=O)c2cccnc2C)CC1,test_scaffolds
CCc1nn(C)c(OC)c1CNC(=O)CSc1ccccc1C,test_scaffolds
CNS(=O)(=O)c1ccccc1N1CCN(Cc2ccn(C)c2)CC1,test_scaffolds
Cc1ccc(CN(C)Cc2ccccc2-n2cccn2)s1,test_scaffolds
Cc1ccc(CN(C)Cc2ncccc2C(F)(F)F)s1,test_scaffolds
CCC1C(=O)NCCN1Cc1cnc2ccc(Br)cn12,test_scaffolds
CCC1C(=O)NCCN1Cc1ncccc1C(F)(F)F,test_scaffolds
CCC1C(=O)NCCN1Cc1cnc2ccc(C#N)cn12,test_scaffolds
CCC1C(=O)NCCN1Cc1cnc2cc(C)ccn12,test_scaffolds
CCC1C(=O)NCCN1Cc1cnc(C)n1-c1ccccc1,test_scaffolds
CCC1C(=O)NCCN1Cc1cnc2c(C)cccn12,test_scaffolds
CCC1C(=O)NCCN1Cc1sc(N(C)C)nc1-c1ccccc1,test_scaffolds
CCC1C(=O)NCCN1Cc1cnc(C2CC2)s1,test_scaffolds
CCC1C(=O)NCCN1Cc1cc(-c2ccccc2)[nH]n1,test_scaffolds
CCC1C(=O)NCCN1Cc1cnc2ccc(C)cn12,test_scaffolds
CC1CCC(NC(=O)CN2CCN(CC3=CCCOC3)CC2)CC1,test_scaffolds
CN(C(=O)CN1CCN(CC2=CCCOC2)CC1)C1CCCCC1,test_scaffolds
CC1CCCC(NC(=O)CN2CCN(CC3=CCCOC3)CC2)C1,test_scaffolds
O=C(CN1CCN(CC2=CCCOC2)CC1)NC1CCCCC1,test_scaffolds
CC(C)C1C(=O)NCCN1Cc1ncccc1C(F)(F)F,test_scaffolds
Cc1ccn2c(CN3CCNC(=O)C3C(C)C)cnc2c1,test_scaffolds
Cc1cccn2c(CN3CCNC(=O)C3C(C)C)cnc12,test_scaffolds
CC(C)C1C(=O)NCCN1Cc1cnc(C2CC2)s1,test_scaffolds
Cc1ccc2ncc(CN3CCNC(=O)C3C(C)C)n2c1,test_scaffolds
CC(C)C1C(=O)NCCN1Cc1cc(-c2ccccc2)[nH]n1,test_scaffolds
Cc1nc(CN2CCN(Cc3cnc4ncccn34)CC2)oc1C,test_scaffolds
COc1cccc(C2CN(Cc3cccc(-n4cccn4)c3)CCO2)c1,test_scaffolds
COc1cccc(C2CN(Cc3cnc(C(C)C)s3)CCO2)c1,test_scaffolds
COc1cccc(C2CN(Cc3cncs3)CCO2)c1,test_scaffolds
COc1cccc(C2CN(Cc3sc(N(C)C)nc3C)CCO2)c1,test_scaffolds
COc1cccc(C2CN(Cc3cnc(CC(C)C)s3)CCO2)c1,test_scaffolds
Clc1ccccc1C1CN(Cc2cncs2)CCO1,test_scaffolds
Cc1ncsc1CN1CCOC(c2ccccc2Cl)C1,test_scaffolds
COC(=O)C1CN(Cc2ccc(-n3cncn3)c(C)c2)CCO1,test_scaffolds
COC(=O)C1CN(Cc2ccc(-c3ccncc3)cc2F)CCO1,test_scaffolds
COC(=O)C1CN(Cc2c(OC)ccc3ccccc23)CCO1,test_scaffolds
COC(=O)C1CN(CC2=Cc3cc(Cl)ccc3OC2)CCO1,test_scaffolds
COC(=O)C1CN(Cc2coc3ccccc23)CCO1,test_scaffolds
COC(=O)C1CN(Cc2ccc(C)s2)CCO1,test_scaffolds
COC(=O)C1CN(Cc2cnc3ccc(C#N)cn23)CCO1,test_scaffolds
COC(=O)C1CN(Cc2cccc(-c3cccnc3)c2)CCO1,test_scaffolds
COC(=O)C1CN(Cc2cnc3cc(C)ccn23)CCO1,test_scaffolds
COC(=O)C1CN(Cc2sccc2C)CCO1,test_scaffolds
CCc1oc2ccccc2c1CN1CCOC(C(=O)OC)C1,test_scaffolds
COC(=O)C1CN(Cc2ccccc2OCc2ccccn2)CCO1,test_scaffolds
COC(=O)C1CN(Cc2nc(-c3ccccc3)cs2)CCO1,test_scaffolds
COC(=O)C1CN(CC2=Cc3ccccc3OC2)CCO1,test_scaffolds
COC(=O)C1CN(Cc2cnc3c(C)cccn23)CCO1,test_scaffolds
COC(=O)C1CN(Cc2ccc(C(C)(C)C)s2)CCO1,test_scaffolds
COC(=O)C1CN(Cc2ccc(-n3cncn3)cc2)CCO1,test_scaffolds
COC(=O)C1CN(Cc2cc(C(N)=O)cs2)CCO1,test_scaffolds
COC(=O)C1CN(Cc2cc(C#N)cs2)CCO1,test_scaffolds
COC(=O)C1CN(Cc2ccc(OC)c3ccccc23)CCO1,test_scaffolds
COC(=O)C1CN(Cc2cnc3ccc(C)cn23)CCO1,test_scaffolds
CC1(C)C(=O)NCCN1Cc1cnc2ccc(Br)cn12,test_scaffolds
CC1(C)C(=O)NCCN1Cc1ncccc1C(F)(F)F,test_scaffolds
Cc1ccn2c(CN3CCNC(=O)C3(C)C)cnc2c1,test_scaffolds
Cc1cccn2c(CN3CCNC(=O)C3(C)C)cnc12,test_scaffolds
CC1(C)C(=O)NCCN1Cc1cnc(C2CC2)s1,test_scaffolds
CC1(C)C(=O)NCCN1Cc1cc(-c2ccccc2)[nH]n1,test_scaffolds
Cc1ccc2ncc(CN3CCNC(=O)C3(C)C)n2c1,test_scaffolds
Cc1ncccc1CN(CCO)Cc1cccnc1,test_scaffolds
OCCN(Cc1cccnc1)Cc1cc(-c2ccccc2)n[nH]1,test_scaffolds
Cc1cccc(CN(Cc2ccccn2)Cc2cn(C)nc2C)c1,test_scaffolds
CCn1cc(CN(Cc2cccc(C)c2)Cc2ccccn2)cn1,test_scaffolds
CCn1nc(C)c(CN(Cc2cccc(C)c2)Cc2ccccn2)c1C,test_scaffolds
Cc1cccc(CN(CC2=CCCOC2)Cc2ccccn2)c1,test_scaffolds
Cc1cccc(CN(Cc2ccccn2)Cc2cc[nH]n2)c1,test_scaffolds
Cc1cccc(CN(Cc2cnn(C(C)(C)C)c2)Cc2ccccn2)c1,test_scaffolds
Cc1cccc(CN(Cc2ccccn2)Cc2c[nH]nc2C)c1,test_scaffolds
CC(C(=O)N1CCCCC1)N1CCN(Cc2cnnn2C)CC1,test_scaffolds
COCC(C)N1CCN(Cc2cnc(-c3cccs3)s2)CC1,test_scaffolds
CC(CC#N)N(C)Cc1cn(C)nc1-c1ccc2c(c1)OCCCO2,test_scaffolds
CC(CC#N)N(C)Cc1ccc(-c2ccccc2F)s1,test_scaffolds
CC(CC#N)N(C)Cc1ccc(-c2ccncc2)cc1F,test_scaffolds
Cc1ccc(-c2n[nH]cc2CN(C)C(C)CC#N)o1,test_scaffolds
CC(CC#N)N(C)Cc1cnc(C2CCCC2)s1,test_scaffolds
CC(CC#N)N(C)Cc1ccc(F)c(-c2cccs2)c1,test_scaffolds
CC(CC#N)N(C)Cc1nc(-c2ccccc2)cs1,test_scaffolds
CC(CC#N)N(C)Cc1ccc(-c2ccccc2)s1,test_scaffolds
CC(CC#N)N(C)Cc1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CC(CC#N)N(C)Cc1cccc(-c2ccncc2)c1,test_scaffolds
CC(CC#N)N(C)Cc1nc(-c2cc(Cl)ccc2Cl)cs1,test_scaffolds
CC(CC#N)N(C)Cc1ccccc1OCC1CC1,test_scaffolds
Cc1nc(COc2ccc(CN(C)C(C)CC#N)cc2)no1,test_scaffolds
CC(CC#N)N(C)Cc1sc(N(C)C)nc1-c1ccccc1,test_scaffolds
Cc1ccc(-c2ncc(CN(C)C(C)CC#N)s2)o1,test_scaffolds
CC(CC#N)N(C)Cc1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
CC(CC#N)N(C)Cc1ccc(-c2cccc(F)c2)s1,test_scaffolds
Cc1nn(C)c(Oc2cccnc2)c1CN(C)C(C)CC#N,test_scaffolds
N#CCCN(Cc1ccccc1-n1cccn1)CC1CC1,test_scaffolds
COc1cc2c(c(CN(CCC#N)CC3CC3)c1)OC(C)C2,test_scaffolds
N#CCCN(Cc1ncccc1C(F)(F)F)CC1CC1,test_scaffolds
COc1ccc2ccccc2c1CN(CCC#N)CC1CC1,test_scaffolds
N#CCCN(CC1=Cc2cc(Cl)ccc2OC1)CC1CC1,test_scaffolds
CC1(C)Cc2cccc(CN(CCC#N)CC3CC3)c2O1,test_scaffolds
N#CCCN(CC1=Cc2ccccc2OC1)CC1CC1,test_scaffolds
N#CCCN(Cc1cnc(C2CCC2)s1)CC1CC1,test_scaffolds
COc1ccc(CN(CCC#N)CC2CC2)c2ccccc12,test_scaffolds
N#CCCN(Cc1cnc(-c2ccccn2)s1)CC1CC1,test_scaffolds
N#CCCN(Cc1cc(-c2ccccc2)n[nH]1)CC1CC1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N2CC(O)C(O)C2)cc1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N2CC(O)C(O)C2)c1,test_scaffolds
N#CCCN(Cc1ccccn1)Cc1ncccc1C(F)(F)F,test_scaffolds
N#CCCN(Cc1ccccn1)Cc1coc2ccccc12,test_scaffolds
N#CCCN(Cc1ccccn1)Cc1cccs1,test_scaffolds
Cc1ccc(CN(CCC#N)Cc2ccccn2)s1,test_scaffolds
Cc1ccsc1CN(CCC#N)Cc1ccccn1,test_scaffolds
CCc1oc2ccccc2c1CN(CCC#N)Cc1ccccn1,test_scaffolds
CC1(C)CCC(CN(CCC#N)Cc2ccccn2)CC1,test_scaffolds
CC1CC1c1ccc(CN(CCC#N)Cc2ccccn2)o1,test_scaffolds
CC(C)(C)c1ccc(CN(CCC#N)Cc2ccccn2)s1,test_scaffolds
N#CCCN(Cc1ccccn1)Cc1cc(C(N)=O)cs1,test_scaffolds
N#CCCN(Cc1ccccn1)Cc1cc(C#N)cs1,test_scaffolds
Cc1ccc(-c2ncc(CN(CCC#N)Cc3ccccn3)s2)cc1,test_scaffolds
CC1CCC(CN(CCC#N)Cc2ccccn2)CC1,test_scaffolds
CC(C)(C)CN(CCC#N)Cc1cnc(C2CCCC2)s1,test_scaffolds
CC(C)(C)CN(CCC#N)Cc1cccc(-c2ccncc2)c1,test_scaffolds
Cc1ccc(-c2ncc(CN(CCC#N)CC(C)(C)C)s2)o1,test_scaffolds
O=C1CCN(Cc2cccc(OC3CCCC3)c2)CCN1,test_scaffolds
O=C1CCN(Cc2cnc(-c3cccnc3)s2)CCN1,test_scaffolds
COc1cc(CN2CCNC(=O)CC2)ccc1OC(=O)C1CC1,test_scaffolds
O=C1CCN(Cc2cnc3ccsc3c2)CCN1,test_scaffolds
CCc1nn(C)c(OC)c1CN1CCCC1C(=O)OC(C)(C)C,test_scaffolds
CC(C)(C)OC(=O)C1CCCN1Cc1cnn(C(C)(C)C)c1,test_scaffolds
Cc1n[nH]cc1CN1CCCC1C(=O)OC(C)(C)C,test_scaffolds
COC(=O)C1CC(O)CN1Cc1cn(C)nc1C,test_scaffolds
COC(=O)C1CC(O)CN1Cc1ccc2cc(OC)ccc2c1,test_scaffolds
CCn1cc(CN2CC(O)CC2C(=O)OC)cn1,test_scaffolds
COC(=O)C1CC(O)CN1Cc1cnc(-c2cccnc2)s1,test_scaffolds
COC(=O)C1CC(O)CN1Cc1cnc(-c2ccsc2)s1,test_scaffolds
COC(=O)C1CC(O)CN1Cc1cnn(C(C)(C)C)c1,test_scaffolds
Cn1nncc1CN(Cc1c(F)cccc1F)C1CCCC1,test_scaffolds
COc1ccccc1CCN(C)Cc1cnc(-c2ccccn2)s1,test_scaffolds
c1ccc(-c2nccc(N3CCN(Cc4cncs4)CC3)n2)cc1,test_scaffolds
Cc1ncccc1CN1CCN(c2ccnc(-c3ccccc3)n2)CC1,test_scaffolds
CN(C)C(=O)c1cccc(NCc2cn(C)nc2-c2ccccc2)c1,test_scaffolds
Cn1cnnc1-c1cncc(NCc2cccc3c2OC(C)(C)C3)c1,test_scaffolds
c1cc(CN2CCCC(c3nnc4n3CCC4)C2)c2cc[nH]c2c1,test_scaffolds
Cc1cc(CN2CCOC(C#N)C2)ccc1-n1cncn1,test_scaffolds
N#CC1CN(Cc2cnc3ccc(Br)cn23)CCO1,test_scaffolds
N#CC1CN(Cc2ccc(-c3ccncc3)cc2F)CCO1,test_scaffolds
COc1ccc2ccccc2c1CN1CCOC(C#N)C1,test_scaffolds
N#CC1CN(CC2=Cc3cc(Cl)ccc3OC2)CCO1,test_scaffolds
COc1cc(CN2CCOC(C#N)C2)ccc1OCc1ccncc1,test_scaffolds
CCCCc1oc2ccccc2c1CN1CCOC(C#N)C1,test_scaffolds
Cc1cc(CN2CCOC(C#N)C2)cc(C)c1OCc1ccccn1,test_scaffolds
N#CC1CN(CC2=Cc3cc(Cl)cc(Cl)c3OC2)CCO1,test_scaffolds
COc1ccc(OCc2ccccn2)c(CN2CCOC(C#N)C2)c1,test_scaffolds
COc1sc(CN2CCOC(C#N)C2)cc1Br,test_scaffolds
N#Cc1ccc2ncc(CN3CCOC(C#N)C3)n2c1,test_scaffolds
N#CC1CN(Cc2cccc(-c3cccnc3)c2)CCO1,test_scaffolds
Cc1ccn2c(CN3CCOC(C#N)C3)cnc2c1,test_scaffolds
CCc1oc2ccccc2c1CN1CCOC(C#N)C1,test_scaffolds
N#CC1CN(Cc2ccccc2OCc2ccccn2)CCO1,test_scaffolds
N#CC1CN(Cc2nc(-c3ccccc3)cs2)CCO1,test_scaffolds
N#CC1CN(CC2=Cc3ccccc3OC2)CCO1,test_scaffolds
Cc1cccn2c(CN3CCOC(C#N)C3)cnc12,test_scaffolds
CC(C)(C)c1ccc(CN2CCOC(C#N)C2)s1,test_scaffolds
N#CC1CN(CC2=Cc3cc(Br)ccc3OC2)CCO1,test_scaffolds
N#CC1CN(Cc2ccc(-n3cncn3)cc2)CCO1,test_scaffolds
CN(C)c1nc(-c2ccccc2)c(CN2CCOC(C#N)C2)s1,test_scaffolds
N#CC1CN(Cc2cc(C(N)=O)cs2)CCO1,test_scaffolds
COc1ccc(CN2CCOC(C#N)C2)c2ccccc12,test_scaffolds
Cc1ccc2ncc(CN3CCOC(C#N)C3)n2c1,test_scaffolds
Cn1nncc1CN1CCN(CCNC(=O)c2ccccc2F)CC1,test_scaffolds
CN(CC#Cc1ccc(F)cc1)C1(C(N)=O)CCCC1,test_scaffolds
CC(C)c1nc(CN(Cc2ccncc2)C2CC2)cs1,test_scaffolds
CC(c1cccnc1)N(C)Cc1nnc(-c2ccccc2Cl)o1,test_scaffolds
CCOc1ccccc1-c1cccc(C(=O)NC2(C(N)=O)CC2)c1,test_scaffolds
CC(C)N1CCCC(N2CCN(C(=O)c3ccncc3)CC2)C1=O,test_scaffolds
CCCCN(C)c1ccc(C(=O)N2CCCS2(=O)=O)cc1,test_scaffolds
Cc1cc(C(=O)N2CC(O)CC2c2ccc(C(F)(F)F)cc2)on1,test_scaffolds
Cc1ccc(C2CN(C(=O)c3ccnc(OC(C)(C)C)c3)CCO2)o1,test_scaffolds
COc1ccc2nc(C)cc(C(=O)OCCC(=O)N(C)C)c2c1,test_scaffolds
N#Cc1cc(CN2CCN(C(=O)c3ccncc3)CC2)ccc1F,test_scaffolds
N#Cc1ccc(F)cc1CN1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
Cc1noc(CCC(=O)Nc2ccnc(-c3ccccc3)n2)n1,test_scaffolds
CC1CN(C(=O)OC(C)(C)C)C(C)CN1Cc1cccc(C(N)=O)c1,test_scaffolds
CCc1nn(C)cc1CNC(=O)Nc1ccc2nn(C(C)C)cc2c1,test_scaffolds
Cc1cc(C(=O)N(C)C(C)Cc2cccs2)ccc1N,test_scaffolds
Cc1ccc(C(=O)N(C)C(C)Cc2cccs2)cc1N,test_scaffolds
Cc1nn(C)cc1CN1CCN(c2ccc3nnc(C)n3n2)CC1,test_scaffolds
CCn1cc(CN2CCN(c3ccc4nnc(C)n4n3)CC2)cn1,test_scaffolds
Cc1nnc2ccc(N3CCN(Cc4cnc5cnccn45)CC3)nn12,test_scaffolds
Cc1n[nH]cc1CN1CCN(c2ccc3nnc(C)n3n2)CC1,test_scaffolds
Cn1cccc1CN1CCN(Cc2cnn(-c3ccccc3)c2)CC1,test_scaffolds
Cc1nc(N2CCN(Cc3cn(C)nc3C)CC2)c2cnn(C)c2n1,test_scaffolds
CCn1cc(CN2CCN(c3nc(C)nc4c3cnn4C)CC2)cn1,test_scaffolds
Cc1nc(N2CCN(Cc3c[nH]nc3C)CC2)c2cnn(C)c2n1,test_scaffolds
CN(CCN(C)c1ccccc1)Cc1cnnn1C,test_scaffolds
CN(CCN(C)c1ccccc1)Cc1cncs1,test_scaffolds
Cc1nc(N(C)C)sc1CN(C)CCN(C)c1ccccc1,test_scaffolds
Cc1nc(C)c(C(C)N(C)Cc2ccc(-n3cncn3)c(C)c2)s1,test_scaffolds
Cc1nc(C)c(C(C)N(C)CC2=Cc3ccccc3OC2)s1,test_scaffolds
Cc1nc(C)c(C(C)N(C)Cc2ccc(-n3cncn3)cc2)s1,test_scaffolds
Cc1ccc(-c2n[nH]cc2CN(CC(F)F)C2CC2)cc1,test_scaffolds
Fc1cc(-c2ccncc2)ccc1CN(CC(F)F)C1CC1,test_scaffolds
Cc1nn(-c2ccccc2)cc1CN(CC(F)F)C1CC1,test_scaffolds
Fc1cccc(F)c1-c1n[nH]cc1CN(CC(F)F)C1CC1,test_scaffolds
FC(F)CN(Cc1c[nH]nc1-c1ccccc1)C1CC1,test_scaffolds
Fc1ccccc1-c1n[nH]cc1CN(CC(F)F)C1CC1,test_scaffolds
Cc1ncc(CN(CC(F)F)C2CC2)n1-c1ccccc1,test_scaffolds
Fc1ccc(-c2n[nH]cc2CN(CC(F)F)C2CC2)cc1,test_scaffolds
FC(F)CN(Cc1c[nH]nc1-c1cccc(Cl)c1)C1CC1,test_scaffolds
Cc1nn(-c2ccc(F)cc2)c(C)c1CN(CC(F)F)C1CC1,test_scaffolds
COc1ccc(-c2n[nH]cc2CN(CC(F)F)C2CC2)cc1,test_scaffolds
Fc1ccc(-n2cc(CN(CC(F)F)C3CC3)cn2)cc1,test_scaffolds
COCCN1CCN(C(=O)NCc2cccc(Cl)c2)CC1=O,test_scaffolds
Cn1cnc(CNC(=O)NCCCn2ccc3ccccc32)n1,test_scaffolds
COCCN1CCN(C(=O)NC(C)c2ccc(F)c(F)c2)CC1=O,test_scaffolds
COCCN1CCN(C(=O)NC(C)c2ccccc2)CC1=O,test_scaffolds
COCCN1CCN(C(=O)NC(C)c2ccccc2Cl)CC1=O,test_scaffolds
COCCN1CCN(C(=O)NC(C)c2cccc(Cl)c2)CC1=O,test_scaffolds
COCCN1CCN(C(=O)NC(C)c2ccc(Cl)cc2)CC1=O,test_scaffolds
CCc1ccc(C(C)NC(=O)N2CCN(CCOC)C(=O)C2)cc1,test_scaffolds
COCCN1CCN(C(=O)NCc2ccc(F)c(C)c2)CC1=O,test_scaffolds
Cn1cnc(CNC(=O)NCc2ccccc2Cn2cccn2)n1,test_scaffolds
CC(C)(CNC(=O)NCc1nc2ccccc2s1)c1ccncc1,test_scaffolds
COCCN1CCN(C(=O)NCc2nc3ccccc3s2)CC1=O,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)NC(CC)CC)C2)c1,test_scaffolds
COCCN1CCN(C(=O)NC(c2ccccc2)C(C)C)CC1=O,test_scaffolds
COc1ccc(CNC(=O)NCc2ccnc(OC(C)(C)C)c2)cn1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)NC(C)C(C)C)C2)c1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)NCC(=O)N2CCCC2)ccn1,test_scaffolds
Cn1cc(C(=O)OCC(=O)Nc2ccccc2)c(-c2cccs2)n1,test_scaffolds
COCCN1CCN(C(=O)NCc2cccc(C)c2)CC1=O,test_scaffolds
CCc1nc(COC(=O)c2cn(C)nc2-c2cccs2)cs1,test_scaffolds
COc1coc(COC(=O)c2cn(C)nc2-c2cccs2)cc1=O,test_scaffolds
Cc1nc(COC(=O)c2cn(C)nc2-c2cccs2)c(C)s1,test_scaffolds
COC(=O)CN(Cc1ccc(-c2ccncc2)cc1F)C(C)C,test_scaffolds
CC(NC(=O)NCC(C)(C)c1ccncc1)c1ccncc1,test_scaffolds
COC(=O)CN(Cc1cnc(C2CCCC2)s1)C(C)C,test_scaffolds
COC(=O)CN(Cc1nc(-c2ccccc2)cs1)C(C)C,test_scaffolds
CCOc1cccc2cc(C(C)NC(=O)NCc3ncn(C)n3)oc12,test_scaffolds
COC(=O)CN(Cc1cccc(-c2ccncc2)c1)C(C)C,test_scaffolds
CC(C)(CNC(=O)NC1CCc2ccccc21)c1ccncc1,test_scaffolds
COC(=O)CN(Cc1cnc(-c2ccc(C)o2)s1)C(C)C,test_scaffolds
COc1cc(CNC(=O)NCC(C)(C)c2ccncc2)ccn1,test_scaffolds
CC(C)(CNC(=O)NCCc1cccnc1)c1ccncc1,test_scaffolds
COc1ncccc1CNC(=O)NCc1ccnc(OC(C)(C)C)c1,test_scaffolds
COCc1ccccc1CNC(=O)N1CCc2cc(F)ccc2C1,test_scaffolds
NC(=O)c1cccc(CNC(=O)N2CCc3cc(F)ccc3C2)c1,test_scaffolds
CC(NC(=O)N1CCc2cc(F)ccc2C1)C1CCCO1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)NCCc2ccsc2)ccn1,test_scaffolds
Cn1cc(COC(=O)c2ncn(-c3ccccc3)n2)cn1,test_scaffolds
COCCN1CCN(C(=O)NCCc2c(C)nn(C)c2C)CC1=O,test_scaffolds
COCCN1CCN(C(=O)NCc2cccc(F)c2)CC1=O,test_scaffolds
COCc1ccc(CNC(=O)N2CCc3cc(F)ccc3C2)cc1,test_scaffolds
O=C(OCC#Cc1ccc(Cl)cc1)c1ncn(-c2ccccc2)n1,test_scaffolds
O=C(OCC(=O)N1CCc2ccccc21)c1ncn(-c2ccccc2)n1,test_scaffolds
O=C(OCc1nnnn1-c1ccccc1)c1ncn(-c2ccccc2)n1,test_scaffolds
O=C(OCc1nc2ccccc2s1)c1ncn(-c2ccccc2)n1,test_scaffolds
COCCN1CCN(C(=O)NCc2ccc(C#N)cc2)CC1=O,test_scaffolds
Cc1ccc(CNC(=O)NCc2ccnc(OC(C)(C)C)c2)cn1,test_scaffolds
COCCN1CCN(C(=O)NC(C)c2ccc(C)cc2)CC1=O,test_scaffolds
COc1cccc(CNC(=O)N2CCc3cc(F)ccc3C2)c1OC,test_scaffolds
CC(=O)Nc1cccc(CNC(=O)N2CCc3cc(F)ccc3C2)c1,test_scaffolds
COCCN1CCN(C(=O)NCc2ccc(C)cc2C)CC1=O,test_scaffolds
N#Cc1cccc(CNC(=O)N2CCc3cc(F)ccc3C2)c1,test_scaffolds
COCCN1CCN(C(=O)NCc2cccc(C#N)c2)CC1=O,test_scaffolds
COCc1cccc(CNC(=O)N2CCc3cc(F)ccc3C2)c1,test_scaffolds
Cn1cnc(CNC(=O)NC2CCSc3c(F)cccc32)n1,test_scaffolds
O=C(NCCNC(=O)N1CCc2cc(F)ccc2C1)c1cccs1,test_scaffolds
COCCN1CCN(C(=O)NCCc2cnn(C)c2)CC1=O,test_scaffolds
CC(C)CCn1ccc(NC(=O)N2CCC(c3nncn3C)CC2)n1,test_scaffolds
COCc1cc(NC(=O)N2CCc3sccc3C2)ncn1,test_scaffolds
COCc1cc(NC(=O)NC(C)(C)c2cccc(C)c2)ncn1,test_scaffolds
CN(CCN1CCCC1=O)Cc1ncccc1C(F)(F)F,test_scaffolds
CCN(C1CCN(Cc2cnc(C3CC3)s2)CC1)S(C)(=O)=O,test_scaffolds
CCS(=O)(=O)N(C)C1CCN(Cc2cnc(C3CC3)s2)CC1,test_scaffolds
CC1COC(c2ccccc2)C(C)N1Cc1cncs1,test_scaffolds
CC1COC(c2ccccc2)C(C)N1Cc1ccc(-n2cncn2)cc1,test_scaffolds
Cc1ncsc1CN1C(C)COC(c2ccccc2)C1C,test_scaffolds
CC(Cc1ccc(O)cc1)N(C)Cc1c[nH]nc1-c1ccccc1,test_scaffolds
CC(Cc1ccc(O)cc1)N(C)Cc1c[nH]nc1-c1ccccc1F,test_scaffolds
COCc1cc(NC(=O)NC(C)c2ccc(F)c(Cl)c2)ncn1,test_scaffolds
Cn1ccc(CN2CCN(c3ncnc4ccsc34)CC2)c1,test_scaffolds
C1=C(CN2CCN(c3ncnc4ccsc34)CC2)COCC1,test_scaffolds
Cn1cccc1CN1CCN(c2ncnc3ccsc23)CC1,test_scaffolds
c1cc(CN2CCN(c3ncnc4ccsc34)CC2)c2cc[nH]c2c1,test_scaffolds
CN(Cc1nc2c(s1)CCCC2)Cc1cccc2cn[nH]c12,test_scaffolds
Cc1csc(CN(C)CC=Cc2ccc(C#N)cc2)n1,test_scaffolds
Cc1csc(CN(C)Cc2ccccc2OC2CCCC2)n1,test_scaffolds
Cc1csc(CN(C)Cc2cccc(OC3CCCC3)c2)n1,test_scaffolds
Cc1csc(CN(C)Cc2cccc3c2OCO3)n1,test_scaffolds
COc1ccccc1C=CCN(C)Cc1nc(C)cs1,test_scaffolds
Cc1csc(CN(C)CC=Cc2ccc(F)cc2)n1,test_scaffolds
CCN(Cc1ccccn1)Cc1ncccc1C(F)(F)F,test_scaffolds
CCN(Cc1ccccn1)Cc1cc(Br)c(OC)s1,test_scaffolds
CCCn1c(CN(CC)Cc2ccccn2)nc2ccccc21,test_scaffolds
CCN(Cc1ccccn1)Cc1c(C)n(C)n(-c2ccccc2)c1=O,test_scaffolds
CCN(Cc1ccccn1)Cc1cc(C(N)=O)cs1,test_scaffolds
CCN(Cc1ccccn1)Cc1cc(C#N)cs1,test_scaffolds
CCN(Cc1ccccn1)Cc1ccc(OC)s1,test_scaffolds
CCOC(=O)c1ccc(CN(C)Cc2nc3ccccc3o2)o1,test_scaffolds
COCCOC1CCN(Cc2nc3c(s2)CC(C)CC3)CC1,test_scaffolds
COCCOC1CCN(Cc2cnc(C3CC3)s2)CC1,test_scaffolds
Cc1cc(CN2CCOCC2CC(C)C)ccc1-n1cncn1,test_scaffolds
CC(C)CC1COCCN1Cc1cnc2ccc(C#N)cn12,test_scaffolds
Cc1ccn2c(CN3CCOCC3CC(C)C)cnc2c1,test_scaffolds
Cc1ccsc1CN1CCOCC1CC(C)C,test_scaffolds
Cc1cccn2c(CN3CCOCC3CC(C)C)cnc12,test_scaffolds
CC(C)CC1COCCN1Cc1ccc(-n2cncn2)cc1,test_scaffolds
CC(C)CC1COCCN1Cc1cc(C(N)=O)cs1,test_scaffolds
CC(C)CC1COCCN1Cc1cc(C#N)cs1,test_scaffolds
Cc1ccc2ncc(CN3CCOCC3CC(C)C)n2c1,test_scaffolds
Cc1cc(CN2CCOC(C)(c3ccccc3)C2)ccc1-n1cncn1,test_scaffolds
CC1(c2ccccc2)CN(Cc2cncs2)CCO1,test_scaffolds
CC1(c2ccccc2)CN(Cc2ccc(-n3cncn3)cc2)CCO1,test_scaffolds
Cc1nc(N(C)C)sc1CN1CCOC(C)(c2ccccc2)C1,test_scaffolds
Cc1ncsc1CN1CCOC(C)(c2ccccc2)C1,test_scaffolds
O=C(Nc1ccnn1Cc1ccccn1)NC(CO)c1ccccc1,test_scaffolds
COCCN(Cc1ccc2c(c1)OCO2)Cc1cnc2ncccn12,test_scaffolds
COCCN(Cc1ccc2c(c1)OCO2)Cc1sccc1C,test_scaffolds
COCCN(Cc1ccc2c(c1)OCO2)Cc1cc(C#N)cs1,test_scaffolds
CCOC(=O)C(C)(C)N(C)Cc1ccc(-c2ccncc2)cc1F,test_scaffolds
CCOC(=O)C(C)(C)N(C)Cc1cnc(C2CCCC2)s1,test_scaffolds
CCOC(=O)C(C)(C)N(C)Cc1nc(-c2ccccc2)cs1,test_scaffolds
CCOC(=O)C(C)(C)N(C)Cc1cccc(-c2ccncc2)c1,test_scaffolds
CCOC(=O)C(C)(C)N(C)Cc1cnc(-c2ccc(C)o2)s1,test_scaffolds
COC(=O)C1(N(C)Cc2ccc(-n3cncn3)c(C)c2)CCCCC1,test_scaffolds
COC(=O)C1(N(C)Cc2ccc(-n3cncn3)cc2)CCCCC1,test_scaffolds
COC(=O)C1(N(C)Cc2ccc(S(C)=O)cc2)CCCCC1,test_scaffolds
CNC(=O)C1CCCN(Cc2nc3c(s2)CC(C)CC3)C1,test_scaffolds
CNC(=O)C1CCCN(Cc2cnc(C3CC3)s2)C1,test_scaffolds
CCCCCS(=O)(=O)N1CCN(Cc2cn(C)nc2C)CC1,test_scaffolds
CCCCCS(=O)(=O)N1CCN(Cc2cccc(O)c2)CC1,test_scaffolds
CCCCCS(=O)(=O)N1CCN(C2CCCC2)CC1,test_scaffolds
CCCCCS(=O)(=O)N1CCN(Cc2c[nH]nc2C)CC1,test_scaffolds
CN(Cc1cccc(-n2cccn2)c1)Cc1nc2ccccc2n1C,test_scaffolds
CN(Cc1ncccc1C(F)(F)F)Cc1nc2ccccc2n1C,test_scaffolds
CC1COC(c2ccccc2Cl)CN1Cc1cncs1,test_scaffolds
Cc1nc2c(s1)C(N(C)Cc1cccc3c1OCCCO3)CCC2,test_scaffolds
Cc1cc(CN(C)Cc2nc(-c3cccnc3)no2)c(C)o1,test_scaffolds
CN(Cc1nc(-c2cccnc2)no1)Cc1c[nH]nc1-c1cccnc1,test_scaffolds
Fc1ccc2c(c1)CN(Cc1cnc3cnccn13)CC2,test_scaffolds
Fc1ccc2c(c1)CN(Cc1cnc(N3CCOCC3)nc1)CC2,test_scaffolds
CS(=O)c1ccc(CN2CCc3ccc(F)cc3C2)cc1,test_scaffolds
N#Cc1ccc(CN2CCc3ccccc3CC2)o1,test_scaffolds
CCOC(=O)c1ccc(CN2CCc3ccccc3CC2)o1,test_scaffolds
CS(=O)c1ccc(CN2CCc3ccccc3CC2)cc1,test_scaffolds
O=C(c1cccs1)N1CCCN(Cc2cnc(C3CC3)s2)CC1,test_scaffolds
Cn1ccc(CN2CCN(c3cc(F)ccc3F)CC2)c1,test_scaffolds
Cc1c(CN2CCN(c3cc(F)ccc3F)CC2)cc(C#N)n1C,test_scaffolds
COC(=O)c1cc(CN2CCN(c3cc(F)ccc3F)CC2)c[nH]1,test_scaffolds
COC(=O)c1ccccc1CN1CCN(CC(F)(F)C(F)F)CC1,test_scaffolds
CCOc1cccc(CN2CCN(CC(F)(F)C(F)F)CC2)c1,test_scaffolds
Fc1cc(F)cc(CN2CCN(CC(F)(F)C(F)F)CC2)c1,test_scaffolds
Cc1nn(C)cc1CN1CCN(CC(F)(F)C(F)F)CC1,test_scaffolds
CCn1cc(CN2CCN(CC(F)(F)C(F)F)CC2)cn1,test_scaffolds
COCc1ccc(CN2CCN(CC(F)(F)C(F)F)CC2)cc1,test_scaffolds
CCn1nc(C)c(CN2CCN(CC(F)(F)C(F)F)CC2)c1C,test_scaffolds
CC(=O)Nc1ccc(CN2CCN(CC(F)(F)C(F)F)CC2)cc1,test_scaffolds
COc1ccc(CN2CCN(CC(F)(F)C(F)F)CC2)cc1O,test_scaffolds
COc1c(CN2CCN(CC(F)(F)C(F)F)CC2)c(C)nn1C,test_scaffolds
CC(C)(C)c1n[nH]cc1CN1CCN(CC(F)(F)C(F)F)CC1,test_scaffolds
Cn1nccc1CN1CCN(CC(F)(F)C(F)F)CC1,test_scaffolds
CC(=O)Nc1ccccc1CN1CCN(CC(F)(F)C(F)F)CC1,test_scaffolds
Fc1cccc(F)c1CN1CCN(CC(F)(F)C(F)F)CC1,test_scaffolds
Cc1n[nH]cc1CN1CCN(CC(F)(F)C(F)F)CC1,test_scaffolds
Cc1cc(CN2CCOC(C)C2C)ccc1-n1cncn1,test_scaffolds
CC1OCCN(Cc2ccc(-c3ccncc3)cc2F)C1C,test_scaffolds
CC1OCCN(Cc2cnc3ccc(Br)cn23)C1C,test_scaffolds
COc1cc(CN2CCOC(C)C2C)ccc1OCc1ccncc1,test_scaffolds
COc1sc(CN2CCOC(C)C2C)cc1Br,test_scaffolds
CC1OCCN(Cc2cccc(-c3cccnc3)c2)C1C,test_scaffolds
Cc1ccn2c(CN3CCOC(C)C3C)cnc2c1,test_scaffolds
CC1OCCN(Cc2nc(-c3ccccc3)cs2)C1C,test_scaffolds
CC1OCCN(CC2=Cc3ccccc3OC2)C1C,test_scaffolds
Cc1cccn2c(CN3CCOC(C)C3C)cnc12,test_scaffolds
CC1OCCN(Cc2ccc(-n3cncn3)cc2)C1C,test_scaffolds
CC1OCCN(Cc2cc(C(N)=O)cs2)C1C,test_scaffolds
Cc1ccc2ncc(CN3CCOC(C)C3C)n2c1,test_scaffolds
CC1(c2ccccc2)CCCN(Cc2cc(C(N)=O)cs2)C1,test_scaffolds
FC(F)(F)c1cccnc1CN1CCCCC1c1cn[nH]c1,test_scaffolds
Fc1cccc(CCN(Cc2cnc3cnccn23)C2CC2)c1,test_scaffolds
Fc1cccc(CCN(Cc2ccc(-n3cncn3)cc2)C2CC2)c1,test_scaffolds
CS(=O)c1ccc(CN(CCc2cccc(F)c2)C2CC2)cc1,test_scaffolds
CCC1c2ccccc2CCN1Cc1cnc2cnccn12,test_scaffolds
CC(C(N)=O)N1CCN(Cc2cc(F)cc(F)c2)CC1,test_scaffolds
CCCn1nc(C)c(CN2CCN(C(C)C(N)=O)CC2)c1C,test_scaffolds
Cc1cc(Cl)cc(C)c1CN1CCN(C(C)C(N)=O)CC1,test_scaffolds
CCn1cc(CN2CCN(C(C)C(N)=O)CC2)cn1,test_scaffolds
CC(C(N)=O)N1CCN(Cc2cc(C(F)(F)F)ccc2Cl)CC1,test_scaffolds
CC(C(N)=O)N1CCN(Cc2ccc(F)c(Cl)c2)CC1,test_scaffolds
CC(C(N)=O)N1CCN(Cc2cc(Cl)cc(Cl)c2)CC1,test_scaffolds
C=CCc1cc(CN2CCN(C(C)C(N)=O)CC2)cc(OC)c1O,test_scaffolds
CCn1nc(C)c(CN2CCN(C(C)C(N)=O)CC2)c1C,test_scaffolds
COc1c(Cl)cc(Cl)cc1CN1CCN(C(C)C(N)=O)CC1,test_scaffolds
COc1c(CN2CCN(C(C)C(N)=O)CC2)c(C)nn1C,test_scaffolds
CC(C(N)=O)N1CCN(Cc2cnc(-c3cccs3)s2)CC1,test_scaffolds
CC(C(N)=O)N1CCN(Cc2cc(F)cc(C(F)(F)F)c2)CC1,test_scaffolds
Cc1ccc(CN2CCN(C(C)C(N)=O)CC2)c(Br)c1,test_scaffolds
CCc1nn(C)c(OC)c1CN1CCN(C(C)C(N)=O)CC1,test_scaffolds
CC(C(N)=O)N1CCN(Cc2cc(Cl)ccc2F)CC1,test_scaffolds
CC(C(N)=O)N1CCN(Cc2c[nH]nc2C(C)(C)C)CC1,test_scaffolds
CC(C(N)=O)N1CCN(Cc2ccnn2C)CC1,test_scaffolds
CC(C(N)=O)N1CCN(Cc2cc(O)ccc2Br)CC1,test_scaffolds
C=CCOc1c(CN2CCN(C(C)C(N)=O)CC2)c(C)nn1C,test_scaffolds
CC(C(N)=O)N1CCN(Cc2ccc(Cl)c(C(F)(F)F)c2)CC1,test_scaffolds
CC(C(N)=O)N1CCN(Cc2cccc(Cl)c2F)CC1,test_scaffolds
CC(C(N)=O)N1CCN(Cc2cc(F)c(F)cc2F)CC1,test_scaffolds
Cc1ccc(CN2CCN(C(C)C(N)=O)CC2)cc1F,test_scaffolds
CC(C(N)=O)N1CCN(Cc2ccc(Cl)c(F)c2)CC1,test_scaffolds
Cc1n[nH]cc1CN1CCN(C(C)C(N)=O)CC1,test_scaffolds
CCc1nn(C)c(CC)c1CN1CCN(C(C)C(N)=O)CC1,test_scaffolds
COc1cc(F)ccc1N1CCN(Cc2ccn(C)c2)CC1,test_scaffolds
COc1cc(F)ccc1N1CCN(Cc2cc(C#N)n(C)c2C)CC1,test_scaffolds
COC(=O)c1cc(CN2CCN(c3ccc(F)cc3OC)CC2)c[nH]1,test_scaffolds
Cn1nncc1CN1CCC(C(=O)c2c(F)cc(F)cc2F)CC1,test_scaffolds
COC(=O)C1CCCCN1Cc1ccc(-c2ccncc2)cc1F,test_scaffolds
COC(=O)C1CCCCN1Cc1coc2ccccc12,test_scaffolds
COC(=O)C1CCCCN1Cc1cc(Br)c(OC)s1,test_scaffolds
COC(=O)C1CCCCN1Cc1ccc(C)s1,test_scaffolds
COC(=O)C1CCCCN1Cc1sccc1C,test_scaffolds
COC(=O)C1CCCCN1Cc1nc2c(s1)CC(C)CC2,test_scaffolds
COC(=O)C1CCCCN1Cc1cccc(-c2ccccn2)c1,test_scaffolds
COC(=O)C1CCCCN1Cc1cc(C(N)=O)cs1,test_scaffolds
COC(=O)C1CCCCN1Cc1cc(C#N)cs1,test_scaffolds
COC(=O)C1CCCCN1Cc1cnc(C2CC2)s1,test_scaffolds
COC(=O)C1CCCCN1Cc1cc(-c2ccccc2)[nH]n1,test_scaffolds
CCc1nn(C)c(OC)c1CN1CC(O)CC1C(=O)OC,test_scaffolds
CN(Cc1cnc2ccsc2c1)C(CCO)c1ccccc1,test_scaffolds
Cc1cccc(C2CCCN2Cc2cnc(-c3cccnc3)s2)n1,test_scaffolds
CC(=O)OC1CCN(Cc2nc3c(s2)CC(C)CC3)CC1,test_scaffolds
CC(=O)OC1CCN(Cc2cnc(C3CC3)s2)CC1,test_scaffolds
CNC(=O)COc1ccccc1CN1CCc2cccc(F)c2C1,test_scaffolds
COCCOc1cccc(CN2CCc3cccc(F)c3C2)c1,test_scaffolds
Fc1cccc2c1CN(Cc1cnc3cnccn13)CC2,test_scaffolds
COc1ccc(CN2CCc3cccc(F)c3C2)c(OC)c1OC,test_scaffolds
N#CCCCOc1cccc(CN2CCc3cccc(F)c3C2)c1,test_scaffolds
CC(C#N)Oc1ccc(CN2CCc3cccc(F)c3C2)cc1,test_scaffolds
COCc1ccc(CN2CCc3cccc(F)c3C2)cc1,test_scaffolds
CC(=O)Nc1ccc(CN2CCc3cccc(F)c3C2)cc1,test_scaffolds
COc1ccc(CN2CCc3cccc(F)c3C2)cc1O,test_scaffolds
COc1cccc(CN2CCc3cccc(F)c3C2)c1OC,test_scaffolds
COc1cc(OC)c(OC)cc1CN1CCc2cccc(F)c2C1,test_scaffolds
CN(C)C(=O)COc1ccccc1CN1CCc2cccc(F)c2C1,test_scaffolds
COc1ccc(CN2CCc3cccc(F)c3C2)cc1OC,test_scaffolds
COCCOc1ccccc1CN1CCc2cccc(F)c2C1,test_scaffolds
COc1cc(CN2CCc3cccc(F)c3C2)cc(OC)c1OC,test_scaffolds
Oc1cccc(CN2CCc3cccc(F)c3C2)c1,test_scaffolds
Fc1cccc2c1CN(Cc1cnc(N3CCOCC3)nc1)CC2,test_scaffolds
COCCOc1ccc(CN2CCc3cccc(F)c3C2)cc1,test_scaffolds
Cc1ncccc1CN1CCc2cccc(F)c2C1,test_scaffolds
CC(=O)Nc1ccccc1CN1CCc2cccc(F)c2C1,test_scaffolds
CS(=O)c1ccc(CN2CCc3cccc(F)c3C2)cc1,test_scaffolds
CCNC(=O)COc1ccc(CN2CCc3cccc(F)c3C2)cc1,test_scaffolds
CCOc1cccc(CN2CCc3ccccc3C2CO)c1,test_scaffolds
OCC1c2ccccc2CCN1Cc1cc(F)cc(F)c1,test_scaffolds
Cc1ccc(F)c(CN2CCc3ccccc3C2CO)c1,test_scaffolds
OCC1c2ccccc2CCN1Cc1ccc(OC(F)F)c(F)c1,test_scaffolds
COc1cc(CN2CCc3ccccc3C2CO)ccc1OC(C)C,test_scaffolds
OCC1c2ccccc2CCN1Cc1ccc(OCC(F)F)cc1,test_scaffolds
OCC1c2ccccc2CCN1Cc1cnc(C2CCCC2)s1,test_scaffolds
COc1ccc(CN2CCc3ccccc3C2CO)c(OC)c1OC,test_scaffolds
C=CCc1cc(CN2CCc3ccccc3C2CO)cc(OC)c1O,test_scaffolds
N#CCCCOc1cccc(CN2CCc3ccccc3C2CO)c1,test_scaffolds
COc1cc(CN2CCc3ccccc3C2CO)cc(Cl)c1OC,test_scaffolds
CCOc1cc(CN2CCc3ccccc3C2CO)ccc1OC,test_scaffolds
Cc1cc(CN2CCc3ccccc3C2CO)ccc1F,test_scaffolds
COc1ccc(CN2CCc3ccccc3C2CO)cc1SC,test_scaffolds
COc1cccc(CN2CCc3ccccc3C2CO)c1OC,test_scaffolds
COc1cc(OC)c(OC)cc1CN1CCc2ccccc2C1CO,test_scaffolds
C=CCOc1ccc(CN2CCc3ccccc3C2CO)cc1OC,test_scaffolds
CC1CC1c1ccc(CN2CCc3ccccc3C2CO)o1,test_scaffolds
C#CCCOc1ccc(CN2CCc3ccccc3C2CO)cc1,test_scaffolds
C#CCOc1ccc(CN2CCc3ccccc3C2CO)cc1,test_scaffolds
OCC1c2ccccc2CCN1Cc1cc(O)ccc1Br,test_scaffolds
COc1cc(CN2CCc3ccccc3C2CO)cc(OC)c1OC,test_scaffolds
COCCOc1ccc(CN2CCc3ccccc3C2CO)cc1,test_scaffolds
CS(=O)c1ccc(CN2CCc3ccccc3C2CO)cc1,test_scaffolds
Cc1ccc(-c2ncc(CN3CCc4ccccc4C3CO)s2)o1,test_scaffolds
OCC1c2ccccc2CCN1Cc1cc(F)c(F)cc1F,test_scaffolds
CCOc1ccc(CN2CCc3ccccc3C2CO)cc1OC,test_scaffolds
OCC1c2ccccc2CCN1Cc1c(F)cccc1F,test_scaffolds
Cc1ccc(CN2CCc3ccccc3C2CO)cc1F,test_scaffolds
COc1ccc(CN2CCc3ccccc3C2CO)c(Cl)c1OC,test_scaffolds
CCN(CC)c1ncc(CN2CCOC(c3cccc(O)c3)C2)s1,test_scaffolds
Oc1cccc(C2CN(Cc3cccc(-n4cccn4)c3)CCO2)c1,test_scaffolds
Oc1cccc(C2CN(Cc3cc4cc(F)ccc4o3)CCO2)c1,test_scaffolds
CC(C)c1ncc(CN2CCOC(c3cccc(O)c3)C2)s1,test_scaffolds
N#Cc1ccc(C=CCN2CCOC(c3cccc(O)c3)C2)cc1,test_scaffolds
Oc1cccc(C2CN(Cc3ncccc3C(F)(F)F)CCO2)c1,test_scaffolds
Oc1cccc(C2CN(Cc3cncs3)CCO2)c1,test_scaffolds
Oc1cccc(C2CN(Cc3cccc(-c4cccnc4)c3)CCO2)c1,test_scaffolds
COc1ccccc1C=CCN1CCOC(c2cccc(O)c2)C1,test_scaffolds
CC(C)(C)c1ncc(CN2CCOC(c3cccc(O)c3)C2)s1,test_scaffolds
Oc1cccc(C2CN(Cc3ccc(-n4cncn4)cc3)CCO2)c1,test_scaffolds
Cc1nc(N(C)C)sc1CN1CCOC(c2cccc(O)c2)C1,test_scaffolds
Cc1ncsc1CN1CCOC(c2cccc(O)c2)C1,test_scaffolds
COc1ccc2oc(CN3CCOC(c4cccc(O)c4)C3)cc2c1,test_scaffolds
CC(C)Cc1ncc(CN2CCOC(c3cccc(O)c3)C2)s1,test_scaffolds
COC(=O)CC1CN(Cc2ccc(-n3cncn3)c(C)c2)CCO1,test_scaffolds
COC(=O)CC1CN(Cc2ccc(-c3ccncc3)cc2F)CCO1,test_scaffolds
COC(=O)CC1CN(Cc2c(OC)ccc3ccccc23)CCO1,test_scaffolds
COC(=O)CC1CN(CC2=Cc3cc(Cl)ccc3OC2)CCO1,test_scaffolds
COC(=O)CC1CN(Cc2coc3ccccc23)CCO1,test_scaffolds
COC(=O)CC1CN(Cc2ccc(C)s2)CCO1,test_scaffolds
COC(=O)CC1CN(Cc2cnc3ccc(C#N)cn23)CCO1,test_scaffolds
CCc1oc2ccccc2c1CN1CCOC(CC(=O)OC)C1,test_scaffolds
COC(=O)CC1CN(Cc2nc(-c3ccccc3)cs2)CCO1,test_scaffolds
COC(=O)CC1CN(CC2=Cc3ccccc3OC2)CCO1,test_scaffolds
COC(=O)CC1CN(Cc2cnc3c(C)cccn23)CCO1,test_scaffolds
COC(=O)CC1CN(Cc2ccc(C(C)(C)C)s2)CCO1,test_scaffolds
COC(=O)CC1CN(Cc2ccc(-n3cncn3)cc2)CCO1,test_scaffolds
COC(=O)CC1CN(Cc2cc(C(N)=O)cs2)CCO1,test_scaffolds
COC(=O)CC1CN(Cc2cc(C#N)cs2)CCO1,test_scaffolds
COC(=O)CC1CN(Cc2ccc(OC)c3ccccc23)CCO1,test_scaffolds
COC(=O)CC1CN(Cc2cnc3ccc(C)cn23)CCO1,test_scaffolds
CCc1ccc(C2COCCN2Cc2cnc3ccc(C#N)cn23)o1,test_scaffolds
CCc1ccc(C2COCCN2Cc2cnc3cc(C)ccn23)o1,test_scaffolds
CCc1ccc(C2COCCN2Cc2cnc3c(C)cccn23)o1,test_scaffolds
CCc1ccc(C2COCCN2Cc2c(C)nc3sc(C)cn23)o1,test_scaffolds
CCc1ccc(C2COCCN2Cc2cccc3[nH]ccc23)o1,test_scaffolds
CCc1ccc(C2COCCN2Cc2cnc3ccc(C)cn23)o1,test_scaffolds
Cc1ccc(C2COCCN2Cc2cccn2Cc2cccs2)o1,test_scaffolds
Cc1ccc(C2COCCN2Cc2cn(-c3ccccc3)nc2C)o1,test_scaffolds
Cc1ccc(C2COCCN2Cc2cnc3ccc(C#N)cn23)o1,test_scaffolds
Cc1ccn2c(CN3CCOCC3c3ccc(C)o3)cnc2c1,test_scaffolds
Cc1ccc(C2COCCN2Cc2cccc(-c3cccnc3)c2)o1,test_scaffolds
Cc1ccc(C2COCCN2CC2=Cc3ccccc3OC2)o1,test_scaffolds
Cc1ccc(C2COCCN2Cc2cnc3c(C)cccn23)o1,test_scaffolds
Cc1ccc(C2COCCN2Cc2c(C)nc3sc(C)cn23)o1,test_scaffolds
Cc1ccc(C2COCCN2Cc2cccc3[nH]ccc23)o1,test_scaffolds
Cc1ccc(C2COCCN2Cc2cnn(-c3ccc(F)cc3)c2)o1,test_scaffolds
Cc1ccc2ncc(CN3CCOCC3c3ccc(C)o3)n2c1,test_scaffolds
COc1ccccc1C=CCN1CCn2c(nnc2C(F)(F)F)C1,test_scaffolds
C#CCN(CC#C)Cc1cn(C)nc1-c1ccc2c(c1)OCCCO2,test_scaffolds
C#CCN(CC#C)Cc1ccc(-c2ccncc2)cc1F,test_scaffolds
C#CCN(CC#C)Cc1c[nH]nc1-c1ccc(C)o1,test_scaffolds
C#CCN(CC#C)Cc1cnc(C2CCCC2)s1,test_scaffolds
C#CCN(CC#C)Cc1nc(-c2ccccc2)cs1,test_scaffolds
C#CCN(CC#C)Cc1cccc(-c2ccncc2)c1,test_scaffolds
C#CCN(CC#C)Cc1ccc(OCc2noc(C)n2)cc1,test_scaffolds
C#CCN(CC#C)Cc1cnc(-c2ccc(C)o2)s1,test_scaffolds
C#CCN(CC#C)Cc1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
C#CCN(CC#C)Cc1c(C)nn(C)c1Oc1cccnc1,test_scaffolds
CC(C)CCOC1CCN(Cc2cnc(N3CCOCC3)nc2)C1,test_scaffolds
Cc1c(CN(CC(C)C)CC(O)c2ccc(F)cc2)cc(C#N)n1C,test_scaffolds
COc1cncc(N2CCN(Cc3c(C)nc4sccn34)CC2)n1,test_scaffolds
COc1cncc(N2CCN(Cc3scnc3C)CC2)n1,test_scaffolds
Cc1ccccc1C1CN(Cc2cccc(-n3cccn3)c2)CCO1,test_scaffolds
Cc1ccccc1C1CN(Cc2ccc(-n3cncn3)c(C)c2)CCO1,test_scaffolds
Cc1ccccc1C1CN(Cc2cncs2)CCO1,test_scaffolds
Cc1ccccc1C1CN(Cc2ccc(-n3cncn3)cc2)CCO1,test_scaffolds
Cc1ccccc1C1CN(Cc2sc(N(C)C)nc2C)CCO1,test_scaffolds
Cc1ccccc1C1CN(Cc2scnc2C)CCO1,test_scaffolds
Cc1ncccc1CN1CCc2cccc(Br)c2C1,test_scaffolds
CC(O)CCN(C)Cc1nc(-c2ccccc2)cs1,test_scaffolds
CC(O)CCN(C)Cc1nc(-c2cc(Cl)ccc2Cl)cs1,test_scaffolds
c1csc(-c2ncc(CN3CCC4OCCCC4C3)s2)c1,test_scaffolds
CCCC1CN(Cc2ccc(-n3cncn3)c(C)c2)CCO1,test_scaffolds
CCCC1CN(Cc2cnc3ccc(Br)cn23)CCO1,test_scaffolds
CCCC1CN(Cc2cnc3ccc(C#N)cn23)CCO1,test_scaffolds
CCCC1CN(Cc2cnc3cc(C)ccn23)CCO1,test_scaffolds
CCCC1CN(Cc2ccccc2OCc2ccccn2)CCO1,test_scaffolds
CCCC1CN(Cc2nc(-c3ccccc3)cs2)CCO1,test_scaffolds
CCCC1CN(Cc2cnc3c(C)cccn23)CCO1,test_scaffolds
CCCC1CN(Cc2ccc(-n3cncn3)cc2)CCO1,test_scaffolds
CCCC1CN(Cc2cc(C(N)=O)cs2)CCO1,test_scaffolds
CCCC1CN(Cc2cc(C#N)cs2)CCO1,test_scaffolds
CCCC1CN(Cc2cnc3ccc(C)cn23)CCO1,test_scaffolds
Fc1ccc2oc(CN3CCOCC34CCC4)cc2c1,test_scaffolds
N#Cc1ccc(C=CCN2CCOCC23CCC3)cc1,test_scaffolds
Cc1c(CN2CCOCC23CCC3)cc(C#N)n1C,test_scaffolds
COc1ccccc1C=CCN1CCOCC12CCC2,test_scaffolds
Fc1ccc(C=CCN2CCOCC23CCC3)cc1,test_scaffolds
Cc1noc(C)c1COc1ccc(CN2CCOCC23CCC3)cc1,test_scaffolds
COC(=O)c1cc(CN2CCOCC23CCC3)c[nH]1,test_scaffolds
Cc1nc(COc2ccc(CN3CCOCC34CCC4)cc2)no1,test_scaffolds
c1cc(CN2CCOCC23CCC3)c2cc[nH]c2c1,test_scaffolds
COc1ccc2oc(CN3CCOCC34CCC4)cc2c1,test_scaffolds
CN(Cc1cnc2ncccn12)C1CCCN(c2ccccc2)C1,test_scaffolds
CN(Cc1cnc2ccc(C#N)cn12)C1CCCN(c2ccccc2)C1,test_scaffolds
Cc1cc(C)n2c(CN(C)C3CCCN(c4ccccc4)C3)cnc2n1,test_scaffolds
Cn1ccc(CN2CCN(c3cnn(C)c3)C(=O)C2)c1,test_scaffolds
Cc1c(CN2CCN(c3cnn(C)c3)C(=O)C2)cc(C#N)n1C,test_scaffolds
Cn1cc(N2CCN(Cc3ccnn3C)CC2=O)cn1,test_scaffolds
COC(=O)c1cc(CN2CCN(c3cnn(C)c3)C(=O)C2)c[nH]1,test_scaffolds
Cn1cc(N2CCN(Cc3c[nH]nc3-c3cccnc3)CC2=O)cn1,test_scaffolds
Cc1ncccc1CN1CCN(c2cnn(C)c2)C(=O)C1,test_scaffolds
Cn1cc(N2CCN(Cc3cnc(C4CC4)s3)CC2=O)cn1,test_scaffolds
Cc1nn(C)cc1CN1CCC(NS(C)(=O)=O)C1,test_scaffolds
CCCn1nc(C)c(CN2CCC(NS(C)(=O)=O)C2)c1C,test_scaffolds
Cc1ccc(-c2n[nH]cc2CN2CCC(NS(C)(=O)=O)C2)o1,test_scaffolds
CCn1cc(CN2CCC(NS(C)(=O)=O)C2)cn1,test_scaffolds
CS(=O)(=O)NC1CCN(Cc2cnc(-c3cccnc3)s2)C1,test_scaffolds
CCn1nc(C)c(CN2CCC(NS(C)(=O)=O)C2)c1C,test_scaffolds
CS(=O)(=O)NC1CCN(Cc2cnc(-c3ccsc3)s2)C1,test_scaffolds
COc1c(CN2CCC(NS(C)(=O)=O)C2)c(C)nn1C,test_scaffolds
CCc1nn(C)c(OC)c1CN1CCC(NS(C)(=O)=O)C1,test_scaffolds
CC(C)(C)c1n[nH]cc1CN1CCC(NS(C)(=O)=O)C1,test_scaffolds
C=CCOc1c(CN2CCC(NS(C)(=O)=O)C2)c(C)nn1C,test_scaffolds
Cc1n[nH]cc1CN1CCC(NS(C)(=O)=O)C1,test_scaffolds
CC(C)(C)n1cc(CN2CCC(NS(C)(=O)=O)C2)cn1,test_scaffolds
CCc1nn(C)c(CC)c1CN1CCC(NS(C)(=O)=O)C1,test_scaffolds
Cc1nn(C)cc1CN1CCC(C(F)(F)F)(C(F)(F)F)C1,test_scaffolds
CCn1cc(CN2CCC(C(F)(F)F)(C(F)(F)F)C2)cn1,test_scaffolds
CCn1nc(C)c(CN2CCC(C(F)(F)F)(C(F)(F)F)C2)c1C,test_scaffolds
COc1c(CN2CCC(C(F)(F)F)(C(F)(F)F)C2)c(C)nn1C,test_scaffolds
CC(C)(C)n1cc(CN2CCC(C(F)(F)F)(C(F)(F)F)C2)cn1,test_scaffolds
Cc1n[nH]cc1CN1CCC(C(F)(F)F)(C(F)(F)F)C1,test_scaffolds
OC(CN(Cc1cc(F)cc(F)c1)C1CC1)c1ccccc1,test_scaffolds
OC(CN(Cc1cc(F)c(F)cc1F)C1CC1)c1ccccc1,test_scaffolds
OC(CN(Cc1c(F)cccc1F)C1CC1)c1ccccc1,test_scaffolds
Cc1ccc(-c2n[nH]cc2CN2CC=C(c3cccs3)CC2)o1,test_scaffolds
N#Cc1ccc2ncc(CN3CC=C(c4cccs4)CC3)n2c1,test_scaffolds
Cn1ccc(CN2CC=C(c3cccs3)CC2)c1,test_scaffolds
Cc1c(CN2CC=C(c3cccs3)CC2)cc(C#N)n1C,test_scaffolds
COC(=O)c1cc(CN2CC=C(c3cccs3)CC2)c[nH]1,test_scaffolds
Cn1nccc1CN1CCN(Cc2ccc(Cl)cc2)C(=O)C1,test_scaffolds
Cc1nn(C)cc1CN1CCCC1C(=O)OC(C)C,test_scaffolds
CCn1cc(CN2CCCC2C(=O)OC(C)C)cn1,test_scaffolds
CC(C)OC(=O)C1CCCN1Cc1cnc(-c2cccnc2)s1,test_scaffolds
CC(C)OC(=O)C1CCCN1Cc1cnc(-c2ccsc2)s1,test_scaffolds
CCc1nn(C)c(OC)c1CN1CCCC1C(=O)OC(C)C,test_scaffolds
CC(C)OC(=O)C1CCCN1Cc1cnc(N2CCOCC2)nc1,test_scaffolds
CC(C)OC(=O)C1CCCN1Cc1cnn(C(C)(C)C)c1,test_scaffolds
Cc1n[nH]cc1CN1CCCC1C(=O)OC(C)C,test_scaffolds
CCc1nn(C)c(CC)c1CN1CCCC1C(=O)OC(C)C,test_scaffolds
COCCN1CCN(C(=O)NC(C)c2ccc(C#N)cc2)CC1=O,test_scaffolds
Cn1cnc(CNC(=O)NCc2cc3ccccc3o2)n1,test_scaffolds
Cn1cnc(CNC(=O)NCCC(=O)NC2CCCCC2)n1,test_scaffolds
CC(C)(CNC(=O)NCCC(=O)NC1CCCC1)c1ccncc1,test_scaffolds
Cn1cc(CNC(=O)N2CCc3cc(F)ccc3C2)cn1,test_scaffolds
CC(C)(CNC(=O)NC1CCc2c(F)cccc21)c1ccncc1,test_scaffolds
CCN(Cc1ccccc1)C(=O)CNC(=O)NCc1ncn(C)n1,test_scaffolds
COc1ccc(F)cc1NC(=O)CCCNC(=O)c1ccsc1,test_scaffolds
COc1ccc(F)cc1NC(=O)CCCNC(=O)C1CC1,test_scaffolds
COc1ccc(F)cc1NC(=O)CN1CCCS1(=O)=O,test_scaffolds
COc1ccc(F)cc1NC(=O)CCn1cnc2ccccc2c1=O,test_scaffolds
COc1ccc(F)cc1NC(=O)CCc1ccncc1,test_scaffolds
COc1ccc(F)cc1NC(=O)c1cnns1,test_scaffolds
COc1ccc(F)cc1NC(=O)C1Cc2ccccc2N1C(C)=O,test_scaffolds
COc1ccc(F)cc1NC(=O)c1cccc(-n2ccnc2)c1,test_scaffolds
COc1ccc(F)cc1NC(=O)c1cccc(-c2n[nH]c(C)n2)c1,test_scaffolds
COc1ccc(F)cc1NC(=O)c1ccc(-n2nc(C)cc2C)nc1,test_scaffolds
COc1ccc(F)cc1NC(=O)CC(C)c1c(C)noc1C,test_scaffolds
COc1ccc(F)cc1NC(=O)c1cccc(C2OCCO2)c1,test_scaffolds
COCCN1CCN(C(=O)NCc2c(C)cc(C)cc2C)CC1=O,test_scaffolds
COc1ccc(F)cc1NC(=O)c1cnc2sccn2c1=O,test_scaffolds
COc1ccc(F)cc1NC(=O)Cn1c(C)cc2ccccc21,test_scaffolds
COc1ccc(F)cc1NC(=O)C1CCC(C)CC1,test_scaffolds
COc1ccc(F)cc1NC(=O)c1cccc2c1OCCO2,test_scaffolds
COc1ccc(F)cc1NC(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1,test_scaffolds
COc1ccc(F)cc1NC(=O)c1coc2ccccc12,test_scaffolds
COc1ccc(F)cc1NC(=O)CC1OCCc2ccccc21,test_scaffolds
COc1ccc(F)cc1NC(=O)C1CCNC(=O)C1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)NC2COc3ccccc32)ccn1,test_scaffolds
COc1ccc(F)cc1NC(=O)CC1Sc2ccccc2NC1=O,test_scaffolds
COc1ccc(F)cc1NC(=O)CNC(=O)COc1ccccc1,test_scaffolds
COc1ccc(F)cc1NC(=O)C1CC(=O)N(c2ccc(C)cc2)C1,test_scaffolds
COc1ccc(F)cc1NC(=O)CCNC(=O)c1ccsc1,test_scaffolds
COc1ccc(F)cc1NC(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
COc1ccc(F)cc1NC(=O)c1cccc(NC(=O)C2CC2)c1,test_scaffolds
CC(C)(CNC(=O)NCCN1CCCS1(=O)=O)c1ccncc1,test_scaffolds
COc1ccc(F)cc1NC(=O)C1Oc2ccccc2C1C,test_scaffolds
COc1ccc(F)cc1NC(=O)CCCc1csc(C)n1,test_scaffolds
COc1ccc(F)cc1NC(=O)c1n[nH]c(=O)c2ccccc12,test_scaffolds
COc1ccc(F)cc1NC(=O)c1noc2c1CCCC2,test_scaffolds
COc1ccc(F)cc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
COc1ccc(F)cc1NC(=O)CCNC(=O)c1cccs1,test_scaffolds
c1cnc2ncc(CN3CCN(Cc4ccon4)CC3)n2c1,test_scaffolds
Cc1ccc(CN2CCN(Cc3ccon3)CC2)s1,test_scaffolds
Cc1ccsc1CN1CCN(Cc2ccon2)CC1,test_scaffolds
Cc1cc(C)n2c(CN3CCN(Cc4ccon4)CC3)cnc2n1,test_scaffolds
NC(=O)c1csc(CN2CCN(Cc3ccon3)CC2)c1,test_scaffolds
N#Cc1csc(CN2CCN(Cc3ccon3)CC2)c1,test_scaffolds
COCCCOC1CCN(Cc2nc3c(s2)CC(C)CC3)CC1,test_scaffolds
CC1CC(c2ccc(F)cc2)CN1Cc1cnc2ncccn12,test_scaffolds
C1=C(CN2CCN(c3cc(N4CCOCC4)ncn3)CC2)COCC1,test_scaffolds
c1nc(N2CCOCC2)cc(N2CCN(Cc3cc[nH]n3)CC2)n1,test_scaffolds
CN(C)c1nccc(N2CCN(Cc3coc4ccccc34)CC2)n1,test_scaffolds
CN(C)c1nccc(N2CCN(Cc3cc[nH]n3)CC2)n1,test_scaffolds
Cc1ccccc1C1CC(C)N(Cc2cnc3ncccn23)C1,test_scaffolds
COc1ccc(C2CC(C)N(Cc3cn[nH]c3-c3cccnc3)C2)cc1,test_scaffolds
CN(CC=Cc1ccc(C#N)cc1)Cc1nccs1,test_scaffolds
CN(Cc1nccs1)Cc1ccccc1OC1CCCC1,test_scaffolds
CN(Cc1cccc(OC2CCCC2)c1)Cc1nccs1,test_scaffolds
COc1ccc(C=C(C)CN(C)Cc2nccs2)cc1,test_scaffolds
CN(Cc1nccs1)Cc1cccc2c1OCO2,test_scaffolds
COc1ccccc1C=CCN(C)Cc1nccs1,test_scaffolds
CC(=Cc1ccccc1)CN(C)Cc1nccs1,test_scaffolds
CN(CC=Cc1ccc(F)cc1)Cc1nccs1,test_scaffolds
CN(Cc1cnc2ccsc2c1)Cc1cccn1C,test_scaffolds
CN(Cc1cn(C)nc1-c1ccncc1)Cc1cccn1C,test_scaffolds
COCCc1noc(CN(C)Cc2cc3cc(F)ccc3o2)n1,test_scaffolds
COCCc1noc(CN(C)Cc2cc3cc(C)c(C)cc3o2)n1,test_scaffolds
COCCc1noc(CN(C)Cc2occc2C)n1,test_scaffolds
CCOc1c(CN2CCOC3(CCCC3)C2)c(C)nn1CC(C)C,test_scaffolds
CCCn1nc(C)c(CN2CCOC3(CCCC3)C2)c1C,test_scaffolds
FC(F)(F)c1cccnc1CN1CCOC2(CCCC2)C1,test_scaffolds
c1nc(C2CCCC2)sc1CN1CCOC2(CCCC2)C1,test_scaffolds
COc1cc(CN2CCOC3(CCCC3)C2)cc2c1OCCO2,test_scaffolds
Cn1cc(CN2CCOC3(CCCC3)C2)c(-c2cccnc2)n1,test_scaffolds
c1cc(CN2CCOC3(CCCC3)C2)c2[nH]ncc2c1,test_scaffolds
CCn1nc(C)c(CN2CCOC3(CCCC3)C2)c1C,test_scaffolds
Cc1c(CN2CCOC3(CCCC3)C2)cc(C#N)n1C,test_scaffolds
COC(=O)CCn1nc(C)c(CN2CCOC3(CCCC3)C2)c1C,test_scaffolds
Cc1nn(CC(=O)OC(C)C)c(C)c1CN1CCOC2(CCCC2)C1,test_scaffolds
COc1c(CN2CCOC3(CCCC3)C2)c(C)nn1C,test_scaffolds
CCc1nn(C)c(OC)c1CN1CCOC2(CCCC2)C1,test_scaffolds
CC(C)(C)c1n[nH]cc1CN1CCOC2(CCCC2)C1,test_scaffolds
c1cncc(COc2ccccc2CN2CCOC3(CCCC3)C2)c1,test_scaffolds
COC(=O)c1cc(CN2CCOC3(CCCC3)C2)c[nH]1,test_scaffolds
C=CCOc1c(CN2CCOC3(CCCC3)C2)c(C)nn1C,test_scaffolds
c1cncc(-c2n[nH]cc2CN2CCOC3(CCCC3)C2)c1,test_scaffolds
CC(C)(C)n1cc(CN2CCOC3(CCCC3)C2)cn1,test_scaffolds
CCc1nn(C)c(CC)c1CN1CCOC2(CCCC2)C1,test_scaffolds
COc1ccccc1C1CCN(Cc2cnc3ncccn23)C1,test_scaffolds
COc1ccccc1C1CCN(Cc2cnc3nc(C)cc(C)n23)C1,test_scaffolds
O=C(c1ccc(F)cc1)C1CCCN(Cc2cnc3ncccn23)C1,test_scaffolds
Cc1ccccc1C1CN(Cc2cncs2)C(C)CO1,test_scaffolds
Cc1ccccc1C1CN(Cc2ccc(-n3cncn3)cc2)C(C)CO1,test_scaffolds
Cc1ccccc1C1CN(Cc2scnc2C)C(C)CO1,test_scaffolds
Cc1ccc(C2CN(Cc3cncs3)CCO2)c(C)c1,test_scaffolds
Cc1ccc(C2CN(Cc3ccc(-n4cncn4)cc3)CCO2)c(C)c1,test_scaffolds
Cc1ccc(C2CN(Cc3scnc3C)CCO2)c(C)c1,test_scaffolds
CC(C)N(Cc1cnc(-c2ccccn2)s1)C1CCOCC1,test_scaffolds
CC1CN(Cc2cncs2)CC(c2ccc(F)cc2)O1,test_scaffolds
Cc1nc(N(C)C)sc1CN1CC(C)OC(c2ccc(F)cc2)C1,test_scaffolds
Cc1ncsc1CN1CC(C)OC(c2ccc(F)cc2)C1,test_scaffolds
Cc1cc(CN2C(C)COCC2C)ccc1-n1cncn1,test_scaffolds
CC1COCC(C)N1Cc1cnc2ccc(Br)cn12,test_scaffolds
CC1COCC(C)N1Cc1ccc(-c2ccncc2)cc1F,test_scaffolds
CC1COCC(C)N1CC1=Cc2cc(Cl)ccc2OC1,test_scaffolds
COc1cc(CN2C(C)COCC2C)ccc1OCc1ccncc1,test_scaffolds
COc1sc(CN2C(C)COCC2C)cc1Br,test_scaffolds
CC1COCC(C)N1Cc1cccc(-c2cccnc2)c1,test_scaffolds
Cc1ccn2c(CN3C(C)COCC3C)cnc2c1,test_scaffolds
CC1COCC(C)N1Cc1nc(-c2ccccc2)cs1,test_scaffolds
CC1COCC(C)N1CC1=Cc2ccccc2OC1,test_scaffolds
Cc1cccn2c(CN3C(C)COCC3C)cnc12,test_scaffolds
CC1COCC(C)N1Cc1ccc(-n2cncn2)cc1,test_scaffolds
CC1COCC(C)N1Cc1cc(C(N)=O)cs1,test_scaffolds
Cc1ccc2ncc(CN3C(C)COCC3C)n2c1,test_scaffolds
CN(Cc1ncccc1C(F)(F)F)C1C2CCOC2C1(C)C,test_scaffolds
CN(Cc1cnc(-c2cccnc2)s1)C1C2CCOC2C1(C)C,test_scaffolds
OC1(C(F)(F)F)CCN(Cc2cnc(-c3cccnc3)s2)C1,test_scaffolds
OC1(C(F)(F)F)CCN(Cc2cnc(-c3ccsc3)s2)C1,test_scaffolds
CCc1nc(C)c(C(C)N(C)Cc2cccc3c2OCO3)s1,test_scaffolds
CCc1nc(C)c(C(C)N(C)Cc2ccc(-n3cncn3)cc2)s1,test_scaffolds
Cc1c(C(=O)N2CCN(Cc3cc[nH]n3)CC2)sc2ccccc12,test_scaffolds
Cc1nn(C)cc1CN1CCCC(c2nc(C(C)C)cs2)C1,test_scaffolds
CC(C)c1csc(C2CCCN(Cc3cncs3)C2)n1,test_scaffolds
COc1c(CN2CCCC(c3nc(C(C)C)cs3)C2)c(C)nn1C,test_scaffolds
Cc1n[nH]cc1CN1CCCC(c2nc(C(C)C)cs2)C1,test_scaffolds
Cc1cc(C2CN(Cc3cncs3)CCO2)ccc1F,test_scaffolds
Cc1cc(C2CN(Cc3sc(N(C)C)nc3C)CCO2)ccc1F,test_scaffolds
Cc1nn(C)cc1CN1CCOC2(CCc3ccccc32)C1,test_scaffolds
CCCn1nc(C)c(CN2CCOC3(CCc4ccccc43)C2)c1C,test_scaffolds
Cn1nncc1CN1CCOC2(CCc3ccccc32)C1,test_scaffolds
CCn1cc(CN2CCOC3(CCc4ccccc43)C2)cn1,test_scaffolds
CCn1nc(C)c(CN2CCOC3(CCc4ccccc43)C2)c1C,test_scaffolds
COc1c(CN2CCOC3(CCc4ccccc43)C2)c(C)nn1C,test_scaffolds
CCc1nn(C)c(OC)c1CN1CCOC2(CCc3ccccc32)C1,test_scaffolds
c1cncc(-c2n[nH]cc2CN2CCOC3(CCc4ccccc43)C2)c1,test_scaffolds
CC(C)(C)n1cc(CN2CCOC3(CCc4ccccc43)C2)cn1,test_scaffolds
Cc1n[nH]cc1CN1CCOC2(CCc3ccccc32)C1,test_scaffolds
CCc1nn(C)c(CC)c1CN1CCOC2(CCc3ccccc32)C1,test_scaffolds
CC1CCc2nc(CN3CCOC4(CCC4)C3)sc2C1,test_scaffolds
c1cc2ncc(CN3CCOC4(CCC4)C3)cc2s1,test_scaffolds
c1nc(N2CCOCC2)ncc1CN1CCOC2(CCC2)C1,test_scaffolds
c1cnc(Oc2ccc(CN3CCOC4(CCC4)C3)cc2)cn1,test_scaffolds
c1ccc(Cn2ccc(CN3CCOC4(CCC4)C3)c2)cc1,test_scaffolds
CCN(Cc1c[nH]nc1-c1ccccc1)CC(O)c1ccc(C)cc1,test_scaffolds
CN1CCOC2CN(Cc3ccc(-c4ccccc4)o3)CC21,test_scaffolds
Cc1nn(Cc2ccccc2)c(C)c1CN1CC2OCCN(C)C2C1,test_scaffolds
Cc1c(F)cccc1-c1ccc(CN2CC3OCCN(C)C3C2)o1,test_scaffolds
CN1CCOC2CN(Cc3cnc4cnccn34)CC21,test_scaffolds
CN1CCOC2CN(Cc3cn(C)nc3-c3cccnc3)CC21,test_scaffolds
CN1CCOC2CN(Cc3cnc4ccc(C#N)cn34)CC21,test_scaffolds
CN1CCOC2CN(Cc3ccc(-c4c(F)cccc4F)o3)CC21,test_scaffolds
Cc1ccn2c(CN3CC4OCCN(C)C4C3)cnc2c1,test_scaffolds
CN1CCOC2CN(Cc3nc(-c4ccccc4)cs3)CC21,test_scaffolds
Cc1cc(F)ccc1-c1ccc(CN2CC3OCCN(C)C3C2)o1,test_scaffolds
Cc1cccn2c(CN3CC4OCCN(C)C4C3)cnc12,test_scaffolds
CN1CCOC2CN(Cc3ccc(-c4ccccc4Cl)o3)CC21,test_scaffolds
CN1CCOC2CN(Cc3c[nH]nc3-c3cccnc3)CC21,test_scaffolds
Cc1ccc(-c2ccc(CN3CC4OCCN(C)C4C3)o2)cc1,test_scaffolds
Cc1ccc2ncc(CN3CC4OCCN(C)C4C3)n2c1,test_scaffolds
CN1CCN(Cc2ncccc2C(F)(F)F)C(C)(C)C1=O,test_scaffolds
Cc1ccn2c(CN3CCN(C)C(=O)C3(C)C)cnc2c1,test_scaffolds
Cc1cccn2c(CN3CCN(C)C(=O)C3(C)C)cnc12,test_scaffolds
CN1CCN(Cc2cnc(C3CC3)s2)C(C)(C)C1=O,test_scaffolds
CN1CCN(Cc2cc(-c3ccccc3)[nH]n2)C(C)(C)C1=O,test_scaffolds
Cc1ccc2ncc(CN3CCN(C)C(=O)C3(C)C)n2c1,test_scaffolds
CCc1nsc(N2CCN(Cc3ccc(C4CC4C)o3)CC2)n1,test_scaffolds
CCN(CC)c1ncc(CN2CCOCC2C2CC2)s1,test_scaffolds
Cc1cc(CN2CCOCC2C2CC2)ccc1-n1cncn1,test_scaffolds
Brc1ccc2ncc(CN3CCOCC3C3CC3)n2c1,test_scaffolds
CC(C)c1ncc(CN2CCOCC2C2CC2)s1,test_scaffolds
Cc1ccn2c(CN3CCOCC3C3CC3)cnc2c1,test_scaffolds
COc1cc(CN2CCOCC2C2CC2)ccc1OC(=O)C1CC1,test_scaffolds
COC(=O)CCn1nc(C)c(CN2CCOCC2C2CC2)c1C,test_scaffolds
c1cc(-c2ncc(CN3CCOCC3C3CC3)s2)cs1,test_scaffolds
Cc1nn(CC(=O)OC(C)C)c(C)c1CN1CCOCC1C1CC1,test_scaffolds
Cc1cccn2c(CN3CCOCC3C3CC3)cnc12,test_scaffolds
CCc1nn(C)c(OC)c1CN1CCOCC1C1CC1,test_scaffolds
CC(C)(C)c1ncc(CN2CCOCC2C2CC2)s1,test_scaffolds
c1ncn(-c2ccc(CN3CCOCC3C3CC3)cc2)n1,test_scaffolds
Cc1nc(N(C)C)sc1CN1CCOCC1C1CC1,test_scaffolds
CC(C)(C)n1cc(CN2CCOCC2C2CC2)cn1,test_scaffolds
c1ccc(-c2ncc(CN3CCOCC3C3CC3)s2)nc1,test_scaffolds
CC(C)Cc1ncc(CN2CCOCC2C2CC2)s1,test_scaffolds
Cc1ccc2ncc(CN3CCOCC3C3CC3)n2c1,test_scaffolds
CCc1nn(C)c(CC)c1CN1CCOCC1C1CC1,test_scaffolds
Cn1cc(C2CN(Cc3ccccc3OC3CCCC3)CCO2)cn1,test_scaffolds
COc1ccc2cc(CN3CCOC(c4cnn(C)c4)C3)ccc2c1,test_scaffolds
Cn1cc(C2CN(Cc3cccc4c3OC(C)(C)C4)CCO2)cn1,test_scaffolds
Cn1cc(C2CN(CC3CCC(C)(C)CC3)CCO2)cn1,test_scaffolds
Cn1cc(C2CN(Cc3ccsc3)CCO2)cn1,test_scaffolds
Cn1cc(C2CN(Cc3cccc4[nH]ccc34)CCO2)cn1,test_scaffolds
CC1CCC(CN2CCOC(c3cnn(C)c3)C2)CC1,test_scaffolds
Cc1nn(CCO)c(C)c1CN1CC(C)OCC1c1ccccc1,test_scaffolds
Cc1nn(C)cc1CN1CC(C)OCC1c1ccccc1,test_scaffolds
CCCn1nc(C)c(CN2CC(C)OCC2c2ccccc2)c1C,test_scaffolds
CCn1cc(CN2CC(C)OCC2c2ccccc2)cn1,test_scaffolds
CC1CN(Cc2cccc3cn[nH]c23)C(c2ccccc2)CO1,test_scaffolds
CCn1nc(C)c(CN2CC(C)OCC2c2ccccc2)c1C,test_scaffolds
COc1c(CN2CC(C)OCC2c2ccccc2)c(C)nn1C,test_scaffolds
CCc1nn(C)c(OC)c1CN1CC(C)OCC1c1ccccc1,test_scaffolds
C=CCOc1c(CN2CC(C)OCC2c2ccccc2)c(C)nn1C,test_scaffolds
CC1CN(Cc2cnn(C(C)(C)C)c2)C(c2ccccc2)CO1,test_scaffolds
Cc1n[nH]cc1CN1CC(C)OCC1c1ccccc1,test_scaffolds
CCc1nn(C)c(CC)c1CN1CC(C)OCC1c1ccccc1,test_scaffolds
Cc1nsc(N2CCN(Cc3ccc(-c4ccccc4)o3)CC2)n1,test_scaffolds
Cc1nsc(N2CCN(Cc3ccccc3-n3cccn3)CC2)n1,test_scaffolds
Cc1nsc(N2CCN(Cc3ccc(C4CC4C)o3)CC2)n1,test_scaffolds
Cc1nn(-c2ccccc2)cc1CN1CCC(CN2CCOCC2)C1,test_scaffolds
CN(C)C(=O)c1ccc(CN2CCC(CN3CCOCC3)C2)[nH]1,test_scaffolds
c1ccc2c(CN3CCC(CN4CCOCC4)C3)coc2c1,test_scaffolds
CCc1oc2ccccc2c1CN1CCC(CN2CCOCC2)C1,test_scaffolds
Cn1cccc1CN1CCC(CN2CCOCC2)C1,test_scaffolds
c1cc(CN2CCC(CN3CCOCC3)C2)cs1,test_scaffolds
c1cc(CN2CCC(CN3CCOCC3)C2)c2cc[nH]c2c1,test_scaffolds
Fc1ccc(-n2cc(CN3CCC(CN4CCOCC4)C3)cn2)cc1,test_scaffolds
c1ccc(Cn2ccc(CN3CCC(CN4CCOCC4)C3)c2)cc1,test_scaffolds
CC(C)CCn1cccc1CN1CCC(CN2CCOCC2)C1,test_scaffolds
c1nc(C2CCC2)sc1CN(CC1CCCO1)C1CCCC1,test_scaffolds
c1ccc(-c2ncc(CN(CC3CCCO3)C3CCCC3)s2)nc1,test_scaffolds
O=C(CC1CCCN1Cc1cccs1)c1ccccc1,test_scaffolds
COc1ccc(C(=O)NCCCc2ccccc2)cc1O,test_scaffolds
NC(=O)c1csc(CN2CCCC2CC(=O)c2ccccc2)c1,test_scaffolds
N#Cc1csc(CN2CCCC2CC(=O)c2ccccc2)c1,test_scaffolds
Cc1ccc(CCN(Cc2ccnn2C)CC2CCCO2)cc1,test_scaffolds
Cc1ccc(C)c(C2CN(Cc3cncs3)C(C)CO2)c1,test_scaffolds
O=C(NCC(F)(F)F)C1CCCN(Cc2cnc(C3CC3)s2)C1,test_scaffolds
O=C(Cc1cccc(Cl)c1)N1CCN(Cc2cc[nH]n2)CC1,test_scaffolds
Cn1nncc1CN1CCN(C(=O)OC(C)(C)C)CC12CCCCC2,test_scaffolds
CN(CCc1cccs1)Cc1ccccc1-n1cccn1,test_scaffolds
CN(CCc1cccs1)Cc1cnc2ccc(C#N)cn12,test_scaffolds
Cc1ccn2c(CN(C)CCc3cccs3)cnc2c1,test_scaffolds
Cc1cccn2c(CN(C)CCc3cccs3)cnc12,test_scaffolds
Cc1ccc2ncc(CN(C)CCc3cccs3)n2c1,test_scaffolds
CCC(O)CN(Cc1ccccc1)Cc1cnc2ccsc2c1,test_scaffolds
CC1C(c2ccccc2)CCN1Cc1cnc2ncccn12,test_scaffolds
Cc1ncc(CN2CCC(Oc3cccnc3)C2)n1-c1ccccc1,test_scaffolds
Fc1cc(CN2CCC(Oc3cccnc3)C2)cc(C(F)(F)F)c1,test_scaffolds
Fc1ccc(Cl)cc1CN1CCC(Oc2cccnc2)C1,test_scaffolds
c1cncc(OC2CCN(Cc3cnc(C4CCC4)s3)C2)c1,test_scaffolds
Fc1cc(F)c(CN2CCC(Oc3cccnc3)C2)cc1F,test_scaffolds
Fc1cccc(F)c1CN1CCC(Oc2cccnc2)C1,test_scaffolds
c1ccc(-c2ncc(CN3CCC(Oc4cccnc4)C3)s2)nc1,test_scaffolds
Fc1ccc(CN2CCC(Oc3cccnc3)C2)c(C(F)(F)F)c1,test_scaffolds
COc1cc(CN2CCN(c3cccs3)CC2)cc2c1OCO2,test_scaffolds
c1cc(CN2CCN(c3cccs3)CC2)cc(-n2cccn2)c1,test_scaffolds
FC(F)(F)c1cccnc1CN1CCN(c2cccs2)CC1,test_scaffolds
Cc1ccc(-c2n[nH]cc2CN2CCN(c3cccs3)CC2)o1,test_scaffolds
c1cncc(-c2ncc(CN3CCN(c4cccs4)CC3)s2)c1,test_scaffolds
N#Cc1ccc2ncc(CN3CCN(c4cccs4)CC3)n2c1,test_scaffolds
Cc1ccn2c(CN3CCN(c4cccs4)CC3)cnc2c1,test_scaffolds
Cc1cccn2c(CN3CCN(c4cccs4)CC3)cnc12,test_scaffolds
c1csc(N2CCN(Cc3cnc4ccsc4c3)CC2)c1,test_scaffolds
Cc1cc(CN2CCN(c3cccs3)CC2)c(C)o1,test_scaffolds
Fc1ccc(-n2cc(CN3CCN(c4cccs4)CC3)cn2)cc1,test_scaffolds
Cc1ccc2ncc(CN3CCN(c4cccs4)CC3)n2c1,test_scaffolds
CC1CCc2nc(CN3CCC(OCCCO)CC3)sc2C1,test_scaffolds
OCCCOC1CCN(Cc2cnc(C3CC3)s2)CC1,test_scaffolds
CCOC(=O)C1(N(C)Cc2ccc(C(=O)N(C)C)[nH]2)CCCCC1,test_scaffolds
CCOC(=O)C1(N(C)Cc2ccc(-n3cncn3)cc2)CCCCC1,test_scaffolds
CCOC(=O)C1(N(C)Cc2ccc(S(C)=O)cc2)CCCCC1,test_scaffolds
CCOC(=O)C1(N(C)Cc2cccn2C)CCCCC1,test_scaffolds
Cc1nn(C)cc1CN1CCC(Oc2cccc(Cl)c2)C1,test_scaffolds
Clc1cccc(OC2CCN(Cc3cncs3)C2)c1,test_scaffolds
CCn1cc(CN2CCC(Oc3cccc(Cl)c3)C2)cn1,test_scaffolds
CCn1nc(C)c(CN2CCC(Oc3cccc(Cl)c3)C2)c1C,test_scaffolds
COc1c(CN2CCC(Oc3cccc(Cl)c3)C2)c(C)nn1C,test_scaffolds
Cc1n[nH]cc1CN1CCC(Oc2cccc(Cl)c2)C1,test_scaffolds
COCc1ccc(CN(C)C(C)Cc2ccsc2)o1,test_scaffolds
CC(Cc1ccsc1)N(C)Cc1cnc2ccc(C#N)cn12,test_scaffolds
CC(Cc1ccsc1)N(C)Cc1ccc(C#N)o1,test_scaffolds
Cc1ccn2c(CN(C)C(C)Cc3ccsc3)cnc2c1,test_scaffolds
CC(Cc1ccsc1)N(C)Cc1ccc(CO)o1,test_scaffolds
Cc1cccn2c(CN(C)C(C)Cc3ccsc3)cnc12,test_scaffolds
COc1ccc(-c2n[nH]cc2CN(C)C(C)Cc2ccsc2)cc1,test_scaffolds
Cc1ccc2ncc(CN(C)C(C)Cc3ccsc3)n2c1,test_scaffolds
CC(Cc1cccs1)N(C)Cc1cnc2ccc(C#N)cn12,test_scaffolds
CC(Cc1cccs1)N(C)Cc1ccc(S(C)=O)cc1,test_scaffolds
COC(=O)c1ccccc1CN1CCN(C(=O)C(C)O)CC1,test_scaffolds
COc1ccc(CN2CCN(C(=O)C(C)O)CC2)c(OC)c1,test_scaffolds
Cc1nn(CCO)c(C)c1CN1CCN(C(=O)C(C)O)CC1,test_scaffolds
Cc1nn(C)cc1CN1CCN(C(=O)C(C)O)CC1,test_scaffolds
Cc1cc(Cl)cc(C)c1CN1CCN(C(=O)C(C)O)CC1,test_scaffolds
CC(O)C(=O)N1CCN(CC2CC=CCC2)CC1,test_scaffolds
COc1cc(CN2CCN(C(=O)C(C)O)CC2)ccc1OC(C)C,test_scaffolds
COCCOc1cccc(CN2CCN(C(=O)C(C)O)CC2)c1,test_scaffolds
COc1ccc(CN2CCN(C(=O)C(C)O)CC2)c(OC(F)F)c1,test_scaffolds
CC(O)C(=O)N1CCN(Cc2ccc(OCC(F)F)cc2)CC1,test_scaffolds
CC(O)C(=O)N1CCN(Cc2cccc(OCCCC#N)c2)CC1,test_scaffolds
C=CCc1cc(CN2CCN(C(=O)C(C)O)CC2)cc(OC)c1O,test_scaffolds
CC(C#N)Oc1ccc(CN2CCN(C(=O)C(C)O)CC2)cc1,test_scaffolds
COc1cc(CN2CCN(C(=O)C(C)O)CC2)cc(Cl)c1OC,test_scaffolds
CC(=O)Nc1ccc(CN2CCN(C(=O)C(C)O)CC2)cc1,test_scaffolds
COc1ccc(CN2CCN(C(=O)C(C)O)CC2)cc1O,test_scaffolds
CCOc1cc(CN2CCN(C(=O)C(C)O)CC2)ccc1OC,test_scaffolds
Cc1cccc(CN2CCN(C(=O)C(C)O)CC2)c1C,test_scaffolds
COc1cc(CN2CCN(C(=O)C(C)O)CC2)cc(OC)c1,test_scaffolds
COc1cccc(CN2CCN(C(=O)C(C)O)CC2)c1OC(F)F,test_scaffolds
Cc1cc(CN2CCN(C(=O)C(C)O)CC2)ccc1F,test_scaffolds
COc1ccc(OC(F)F)c(CN2CCN(C(=O)C(C)O)CC2)c1,test_scaffolds
COc1ccc(CN2CCN(C(=O)C(C)O)CC2)cc1SC,test_scaffolds
COc1ccc(CN2CCN(C(=O)C(C)O)CC2)c(OC(C)C)c1,test_scaffolds
COc1ccc(CN2CCN(C(=O)C(C)O)CC2)cc1OC(F)F,test_scaffolds
COc1cccc(CN2CCN(C(=O)C(C)O)CC2)c1OC,test_scaffolds
C=CCOc1ccc(CN2CCN(C(=O)C(C)O)CC2)cc1OC,test_scaffolds
C#CCCOc1ccc(CN2CCN(C(=O)C(C)O)CC2)cc1,test_scaffolds
COc1c(CN2CCN(C(=O)C(C)O)CC2)c(C)nn1C,test_scaffolds
COc1cc(C)c(CN2CCN(C(=O)C(C)O)CC2)cc1OC,test_scaffolds
CCc1nn(C)c(OC)c1CN1CCN(C(=O)C(C)O)CC1,test_scaffolds
C#CCOc1ccccc1CN1CCN(C(=O)C(C)O)CC1,test_scaffolds
COc1ccc(CN2CCN(C(=O)C(C)O)CC2)cc1OC,test_scaffolds
CC(C)CCOc1ccc(CN2CCN(C(=O)C(C)O)CC2)cc1,test_scaffolds
CCCOc1ccc(CN2CCN(C(=O)C(C)O)CC2)cc1OC,test_scaffolds
CCCOc1cccc(CN2CCN(C(=O)C(C)O)CC2)c1,test_scaffolds
COc1cccc(CN2CCN(C(=O)C(C)O)CC2)c1OC(C)C,test_scaffolds
CCCOc1cc(CN2CCN(C(=O)C(C)O)CC2)ccc1OC,test_scaffolds
COCCOc1ccccc1CN1CCN(C(=O)C(C)O)CC1,test_scaffolds
CC(O)C(=O)N1CCN(Cc2cc(O)ccc2Br)CC1,test_scaffolds
C=CCOc1c(CN2CCN(C(=O)C(C)O)CC2)c(C)nn1C,test_scaffolds
CC(O)C(=O)N1CCN(Cc2cccc(OC(F)(F)F)c2)CC1,test_scaffolds
CC(=O)Nc1ccccc1CN1CCN(C(=O)C(C)O)CC1,test_scaffolds
COCCOc1ccc(CN2CCN(C(=O)C(C)O)CC2)cc1,test_scaffolds
CC(O)C(=O)N1CCN(Cc2ccc(S(C)=O)cc2)CC1,test_scaffolds
Cc1cc(Br)ccc1CN1CCN(C(=O)C(C)O)CC1,test_scaffolds
CCOc1ccc(CN2CCN(C(=O)C(C)O)CC2)cc1OC,test_scaffolds
C=C(C)COc1cc(CN2CCN(C(=O)C(C)O)CC2)ccc1OC,test_scaffolds
CC(O)C(=O)N1CCN(Cc2ccc(OC(F)F)c(Cl)c2)CC1,test_scaffolds
CC(O)C(=O)N1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1,test_scaffolds
COC(=O)CN(Cc1cccc2c1OCO2)C1CCCC1,test_scaffolds
CN(Cc1ccc(S(C)=O)cc1)Cc1cnc2ccsc2c1,test_scaffolds
CNC(=O)CCCN(C)Cc1cnc(C2CCCC2)s1,test_scaffolds
CNC(=O)CCCN(C)Cc1nc(-c2ccccc2)cs1,test_scaffolds
CNC(=O)CCCN(C)Cc1cnc(-c2ccc(C)o2)s1,test_scaffolds
Cc1cc(Cl)cc(C)c1CN1CCN(CCS(N)(=O)=O)CC1,test_scaffolds
NS(=O)(=O)CCN1CCN(Cc2ccc(Cl)c(F)c2)CC1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2cc(F)ccc2OC)c1,test_scaffolds
COc1ccc(F)cc1NC(=O)CCc1nc(-c2cccnc2)no1,test_scaffolds
COc1ccc(F)cc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
COc1ccc(F)cc1NC(=O)c1ccc(-n2cncn2)cc1C,test_scaffolds
COc1ccc(F)cc1NC(=O)c1cccc2ncccc12,test_scaffolds
COc1ccc(F)cc1NC(=O)C1CCC(C(N)=O)CC1,test_scaffolds
COc1ccc(F)cc1NC(=O)C1CCC(F)(F)CC1,test_scaffolds
CC(C)c1noc(CCCNC(=O)N2CCc3cc(F)ccc3C2)n1,test_scaffolds
COc1ccc(F)cc1NC(=O)CCc1c(C)noc1C,test_scaffolds
COc1ccc(F)cc1NC(=O)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
COc1ccc(F)cc1NC(=O)C1CCN(C(=O)N2CCCC2)CC1,test_scaffolds
COc1ccc(F)cc1NC(=O)C1Cc2cc(F)ccc2O1,test_scaffolds
COc1ccc(F)cc1NC(=O)C1Cc2cccc(F)c2O1,test_scaffolds
COc1ccc(F)cc1NC(=O)c1ccc(-n2cncn2)c(C)c1,test_scaffolds
COc1ccc(F)cc1NC(=O)CCc1nc[nH]n1,test_scaffolds
COc1ccc(F)cc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
COc1ccc(F)cc1NC(=O)c1cc(-c2cccs2)n[nH]1,test_scaffolds
COc1ccc(F)cc1NC(=O)CCc1nc(-c2ncccn2)no1,test_scaffolds
Cc1c(C(C)NC(=O)NCc2ncn(C)n2)oc2ccc(F)cc12,test_scaffolds
COc1ccc(F)cc1NC(=O)C(C)Cc1c(C)noc1C,test_scaffolds
COc1ccc(F)cc1NC(=O)c1ccc(-n2nc(C)nc2C)cc1,test_scaffolds
COc1ccc(F)cc1NC(=O)C1CCN(C(C)=O)C1,test_scaffolds
COCCN1CCN(C(=O)NCc2ccc(F)c(Cl)c2)CC1=O,test_scaffolds
COc1ccc(F)cc1NC(=O)c1ccc(C(=O)c2cc[nH]c2)cc1,test_scaffolds
COc1ccc(F)cc1NC(=O)Cn1ccc2ccccc21,test_scaffolds
COc1ccc(F)cc1NC(=O)c1ccc2cc[nH]c2c1,test_scaffolds
COc1ccc(F)cc1NC(=O)CCn1cncn1,test_scaffolds
Cn1cnc(CNC(=O)NCC(=O)N2CCc3ccccc32)n1,test_scaffolds
CC(NC(=O)NCc1ncn(C)n1)C(=O)N1CCc2ccccc21,test_scaffolds
COc1ccc(F)cc1NC(=O)Cc1coc(-c2cccs2)n1,test_scaffolds
CC(NC(=O)N1CCc2cc(F)ccc2C1)C(=O)N1CCCCC1C,test_scaffolds
COc1ccc(F)cc1NC(=O)c1cccc(-n2cncn2)c1,test_scaffolds
COc1ccc(F)cc1NC(=O)c1ccc(-n2cncn2)c(F)c1,test_scaffolds
CCC(=O)N1CCC(C(=O)Nc2cc(F)ccc2OC)C1,test_scaffolds
COc1ccc(F)cc1NC(=O)C1CCC(=O)CC1C,test_scaffolds
CCc1nc(CCNC(=O)N2CCc3cc(F)ccc3C2)cs1,test_scaffolds
COC(=O)c1cccc(CCNC(=O)NC2CC2C)c1,test_scaffolds
Cn1cnc(CNC(=O)NC(c2ccccc2)C2CCC2)n1,test_scaffolds
Cn1cnc(CNC(=O)NC(c2ccc(F)cc2)C2CCC2)n1,test_scaffolds
CC(Cn1cncn1)NC(=O)NCC(C)(C)c1ccncc1,test_scaffolds
Cn1cnc(CNC(=O)NC(c2ccc(Cl)cc2)C2CCC2)n1,test_scaffolds
Cc1csc(CN(C)CCOc2ccccc2Br)n1,test_scaffolds
COCCN1CCN(C(=O)NCc2cc(F)ccc2F)CC1=O,test_scaffolds
Cn1cnc(CNC(=O)NCCn2c(=O)oc3ccccc32)n1,test_scaffolds
COc1ccc2oc(C(C)NC(=O)NCc3ncn(C)n3)c(C)c2c1,test_scaffolds
Cn1cnc(CNC(=O)NC2CCN(c3ccccc3)C2)n1,test_scaffolds
CC(C)(CNC(=O)NC1CCc2ccc(F)cc21)c1ccncc1,test_scaffolds
Cn1cnc(CNC(=O)NC2CCN(c3ccc(F)cc3F)C2)n1,test_scaffolds
CN(CCOc1ccccc1Br)Cc1nccs1,test_scaffolds
COCCN1CCN(C(=O)NC(C)c2cc(C)cc(C)c2)CC1=O,test_scaffolds
Cc1noc(C)c1CCNC(=O)NCc1ccnc(OC(C)(C)C)c1,test_scaffolds
COCCN1CCN(C(=O)NC(c2ccccc2C)C(C)C)CC1=O,test_scaffolds
N#CCOc1cccc(CNC(=O)N2CCc3cc(F)ccc3C2)c1,test_scaffolds
CN(CCN(C)C(=O)c1[nH]nc2c1CCCC2)C(=O)OC(C)(C)C,test_scaffolds
CC(C)c1cc(CNC(=O)NCc2ccnc(OC(C)(C)C)c2)on1,test_scaffolds
CC(NC(=O)NCc1ncn(C)n1)c1cc2ccccc2o1,test_scaffolds
CC=CCCNC(=O)N1CCCC(n2cc(C(=O)OCC)cn2)C1,test_scaffolds
Cc1c(CNC(=O)NCc2ncn(C)n2)oc2ccccc12,test_scaffolds
Brc1ccccc1OCCN1CCC2(C1)OCCO2,test_scaffolds
CN(CCN(C)C(=O)c1ccc2ncccc2c1)C(=O)OC(C)(C)C,test_scaffolds
CC(NC(=O)NCc1ncn(C)n1)c1cc2cc(Cl)ccc2o1,test_scaffolds
NC(=O)C1(NCc2ccc(OCC3CCCO3)cc2)CCCCC1,test_scaffolds
Fc1ccc(F)c2c1CCN(Cc1cnc3cnccn13)C2,test_scaffolds
Cc1ccc(CN2CCN(S(=O)(=O)c3cn(C)c(C)n3)CC2)o1,test_scaffolds
Cn1ncc2c(=O)n(CCOc3ccc(F)cc3Cl)nnc21,test_scaffolds
CCOC(=O)c1cnn2c(-c3nc(CC(C)C)no3)ccnc12,test_scaffolds
CC(=Cc1cnc(C(C)C)s1)c1nc2sccc2c(=O)[nH]1,test_scaffolds
c1csc(-c2n[nH]c(CSc3nnc(Cn4cncn4)o3)n2)c1,test_scaffolds
OC1CCCCC1Sc1nncn1CC(F)(F)F,test_scaffolds
CCc1ccccc1CNC(=O)N1CCN(CCOC)C(=O)C1,test_scaffolds
CC(C)(C)Oc1cc(CNC(=O)NC2C3CCOC3C2(C)C)ccn1,test_scaffolds
CC(NC(=O)N1CCc2cc(F)ccc2C1)c1cnn(C)c1,test_scaffolds
Cc1cnc(CCNC(=O)NCc2ccnc(OC(C)(C)C)c2)s1,test_scaffolds
N#Cc1ccc(F)c(CNC(=O)N2CCc3cc(F)ccc3C2)c1,test_scaffolds
COCCN1CCN(C(=O)NCc2cc(C#N)ccc2F)CC1=O,test_scaffolds
CCC(NC(=O)N1CCc2cc(F)ccc2C1)c1c(C)nn(C)c1C,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(C(=O)NCC(F)F)C2)c1,test_scaffolds
CC(CNC(=O)NCc1ccnc(OC(C)(C)C)c1)c1ccsc1,test_scaffolds
Cn1cnc(CNC(=O)NC2CCCCC2n2cccn2)n1,test_scaffolds
Cn1cnc(CNC(=O)NCCOCc2ccccc2)n1,test_scaffolds
Cn1cnc(CNC(=O)NCC#Cc2ccc(C(F)(F)F)cc2)n1,test_scaffolds
CC(C)C1OCCC1CNC(=O)NCc1ncn(C)n1,test_scaffolds
COc1cc(F)cc(CNC(=O)NCc2ncc(C(C)(C)C)o2)c1,test_scaffolds
Cc1nc2n(n1)CC(NC(=O)NCC1(C)Cc3ccccc3C1)CC2,test_scaffolds
N#Cc1cc(F)ccc1N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
CNc1ccc(Nc2nccn(CC(C)C)c2=O)cn1,test_scaffolds
Cn1cc(COC(=O)c2ccnc(OC(C)(C)C)c2)cn1,test_scaffolds
Cc1noc(C)c1C(C)Nc1ccc(OC(F)F)cn1,test_scaffolds
Cc1csc(CN(C)c2ccc(OC(F)F)cn2)n1,test_scaffolds
N#Cc1cc(F)c(NCCc2cccnc2)c(F)c1,test_scaffolds
O=C1C2CCCN2C(=O)CN1CCSc1ccccc1,test_scaffolds
Cc1ccc2c(CS(=O)(=O)NCS(N)(=O)=O)ccc(O)c2n1,test_scaffolds
Cc1nc(-c2ccccc2)cc(N2CCN(S(C)(=O)=O)CC2)n1,test_scaffolds
CC1Oc2ccc(C(C)O)cc2N(CC(=O)N2CCOCC2)C1=O,test_scaffolds
COCc1nc(N(C)C)ncc1C(=O)NCCN1CCOCC1,test_scaffolds
CC(=O)N(CC1CCCO1)c1nc(C)c(C(=O)n2ccnc2)s1,test_scaffolds
Cc1nnc(NC(=O)c2ccc3nnnn3c2)s1,test_scaffolds
O=C(Cc1ccc2c(c1)OCC2)NCc1ccco1,test_scaffolds
CN(c1nccs1)C1CCCN(C(=O)OC(C)(C)C)C1,test_scaffolds
CN(C(=O)OC(C)(C)C)C1CCCN(CC(=O)c2ccc[nH]2)C1,test_scaffolds
CN(C(=O)OC(C)(C)C)C1CCN(CC(=O)c2ccc[nH]2)CC1,test_scaffolds
CN(CC(=O)c1cccs1)C1CCCN(C(=O)OC(C)(C)C)C1,test_scaffolds
CN(Cc1cncs1)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
CN(Cc1cnccn1)C1CCCN(C(=O)OC(C)(C)C)C1,test_scaffolds
CN(CC1CCCCN1C(=O)OC(C)(C)C)c1nc2ncccc2[nH]1,test_scaffolds
CN(CC(=O)c1ccc[nH]1)CC1CCCCN1C(=O)OC(C)(C)C,test_scaffolds
CN(CC1CCCN(C(=O)OC(C)(C)C)C1)C(=O)c1ccsc1,test_scaffolds
CN(CC1CCCN(C(=O)OC(C)(C)C)C1)c1cnccn1,test_scaffolds
Cc1nccnc1N(C)CC1CCCN(C(=O)OC(C)(C)C)C1,test_scaffolds
Cc1ccsc1C(=O)N(C)CC1CCCN1C(=O)OC(C)(C)C,test_scaffolds
CN(CC1CCCN1C(=O)OC(C)(C)C)C(=O)c1cccs1,test_scaffolds
CN(CC1CCCN1C(=O)OC(C)(C)C)c1nc2ccccc2o1,test_scaffolds
Cc1cc(C)nc(N(C)CC2CCN(C(=O)OC(C)(C)C)CC2)n1,test_scaffolds
CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ncc(F)cn1,test_scaffolds
Cc1ccnc(N(C)CC2CCN(C(=O)OC(C)(C)C)CC2)n1,test_scaffolds
CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1ncccn1,test_scaffolds
COC(=O)C1Cc2cccc(S(=O)(=O)NC3CC3)c2C1,test_scaffolds
COc1nccnc1CN(C)C1CCCN(C(=O)OC(C)(C)C)C1,test_scaffolds
COc1nccnc1COCC1CCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
CSc1nccnc1CNC1CCCN(C(=O)OC(C)(C)C)C1,test_scaffolds
O=C(NCC1CCCCN1C(F)(F)F)OCc1ccccc1,test_scaffolds
O=S(=O)(NC1CC1)c1nc2ccccc2s1,test_scaffolds
Cc1cccc(C(=O)Nc2c(C(N)=O)oc3ncccc23)c1,test_scaffolds
CCOC(=O)c1oc2ncccc2c1NC(=O)c1cccc(C)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C2=CC3NC(=O)NC3C=C2)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)N2C(CO)CCC2CO)cc1,test_scaffolds
Cc1ccc(C(=O)c2sc(NC(C)C)nc2N)cc1,test_scaffolds
COc1ccccc1-c1ccc2c(N)c(C(C)=O)sc2n1,test_scaffolds
FC(F)(F)c1ncccc1N1CCN(Cc2ccccc2)CC1,test_scaffolds
FC(F)(F)c1ccncc1N1CCN(Cc2ccccc2)CC1,test_scaffolds
Brc1ccncc1N1CCN(Cc2ccccc2)CC1,test_scaffolds
Fc1cncc(N2CCN(Cc3ccccc3)CC2)c1,test_scaffolds
FC(F)(F)c1ccc(N2CCN(Cc3ccccc3)CC2)cn1,test_scaffolds
C#CCNCC(=O)Nc1sc2c(c1C#N)CCC2,test_scaffolds
CCCOC(=O)CSc1nc2ccccc2o1,test_scaffolds
CC(=O)c1nc2cccnc2n1C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(n2c(CO)nc3cccnc32)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccsc2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(NC(=O)c2cnccn2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(NCc2cncs2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(Oc2nc3ncccc3[nH]2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(OCC(=O)c2cccs2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2cnccn2)C1,test_scaffolds
CC(C)(C)OC(=O)N1Cc2nn(-c3ccccc3)c(N)c2C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(OCc2ccccn2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(OCc2cccnc2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(OCc2ccncc2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(S(=O)c2nccs2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(CCOCc2ccccn2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(CCOCc2cncs2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc3c(c2)OCO3)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(CNc2ncc(F)cn2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(CNCC(=O)c2cccs2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(COc2ncccc2O)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(COc2nc3ccccc3o2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(COCC(=O)c2cccs2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(COCc2cnccn2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccccn2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(NCC(=O)c2cccs2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(OCC(=O)c2ccco2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(OCc2cccnc2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(OCc2cncs2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(C(=O)NCc2ccccc2C#N)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(S(=O)c2ncccc2C#N)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(S(=O)c2cc(C#N)ccn2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(S(=O)c2ccccn2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(S(=O)c2ccncc2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(Cn2c(CO)nc3ccccc32)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(Cn2c(CO)nc3cccnc32)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(CNC(=O)c2ccsc2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(CNc2cnccn2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(COCC(=O)c2ccco2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(CS(=O)(=O)c2ccncc2)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC1CNC(=O)c1cccs1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC1CNc1nc2ccccc2o1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC1CNS(=O)(=O)c1cccs1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC1COc1cc(C#N)ccn1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC1COc1ccccn1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC1COc1ncccc1C#N,test_scaffolds
CC(C)(C)OC(=O)N1CCCC1COc1ncccc1O,test_scaffolds
CC(C)(C)OC(=O)N1CCCC1COc1nccs1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC1CS(=O)c1nc2ccccc2[nH]1,test_scaffolds
CC(C)(C)OC(=O)N1CCCCC1CNc1nc2ncccc2[nH]1,test_scaffolds
CC(C)(C)OC(=O)N1CCCCC1CNCC(=O)c1ccc[nH]1,test_scaffolds
CC(C)(C)OC(=O)N1CCCCC1COCC(=O)c1cnccn1,test_scaffolds
CC(C)(C)OC(=O)NCC1CCCCN1CC(=O)c1ccc[nH]1,test_scaffolds
CC(c1cnccn1)N(C)C1CCCN(C(=O)OC(C)(C)C)C1,test_scaffolds
CC(OC1CCN(C(=O)OC(C)(C)C)C1)c1cccs1,test_scaffolds
CC(OC1CCN(C(=O)OC(C)(C)C)CC1)c1ccccn1,test_scaffolds
CC(OCC1CCN(C(=O)OC(C)(C)C)C1)c1ccc[nH]1,test_scaffolds
CC(OCCC1CCN(C(=O)OC(C)(C)C)CC1)c1ccccn1,test_scaffolds
Cc1nccnc1S(=O)(=O)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
Cc1ccsc1C(=O)NCC1CCCN1C(=O)OC(C)(C)C,test_scaffolds
Cc1cc(C)nc(NCC2CCN(C(=O)OC(C)(C)C)CC2)n1,test_scaffolds
Cc1ccnc(OCC2CCCN2C(=O)OC(C)(C)C)c1,test_scaffolds
Cc1ccc(S(=O)C2CCCN(C(=O)OC(C)(C)C)C2)nc1,test_scaffolds
Cc1ccc(S(=O)(=O)C2CCN(C(=O)OC(C)(C)C)C2)nn1,test_scaffolds
Cc1ccc(S(=O)CC2CCCCN2C(=O)OC(C)(C)C)nn1,test_scaffolds
Cc1ccc(S(=O)CC2CCN(C(=O)OC(C)(C)C)CC2)nn1,test_scaffolds
Cc1ccc(OCC2CCCCN2C(=O)OC(C)(C)C)nn1,test_scaffolds
Cc1ccc(OCCCC2CCN(C(=O)OC(C)(C)C)CC2)nn1,test_scaffolds
Cc1ccnc(S(=O)C2CCCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
Cc1ccc(OCC2CCCN2C(=O)OC(C)(C)C)nc1,test_scaffolds
Cc1nccnc1NCC1CCCN(C(=O)OC(C)(C)C)C1,test_scaffolds
CC1CN(Cc2ccncc2)CCN1C(=O)OC(C)(C)C,test_scaffolds
CC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccncc1,test_scaffolds
COC(=O)c1ccc(Br)c2cccnc12,test_scaffolds
CC(C)(C)OC(=O)n1ccc2c(Br)ccnc21,test_scaffolds
CN(Cc1c[nH]c(=O)[nH]c1=O)Cc1c[nH]c(=O)[nH]c1=O,test_scaffolds
O=C1Nc2ccccc2S(=O)(=O)N1Cc1ccccc1,test_scaffolds
COc1ccc(-c2nc(-c3ccccc3)nc(N)c2C#N)cc1,test_scaffolds
Cc1cccc(C(=O)Nc2nnc(CCN3CCOCC3)s2)c1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(CCN3CCOCC3)s2)cc1,test_scaffolds
COCCc1nnc(NC(=O)c2cccc(Cl)c2)s1,test_scaffolds
COCCc1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1,test_scaffolds
COCCc1nnc(NC(=O)c2ccc(OC)c(OC)c2)s1,test_scaffolds
COCCc1nnc(NC(=O)c2ccccc2Cl)s1,test_scaffolds
COCCc1nnc(NC(=O)c2ccccc2Br)s1,test_scaffolds
CCCOCCc1nnc(NC(=O)c2ccccc2)s1,test_scaffolds
CCCOCCc1nnc(NC(=O)c2ccc(C)cc2)s1,test_scaffolds
CCCOCCc1nnc(NC(=O)c2ccccc2Cl)s1,test_scaffolds
N#CCSc1nc(-c2ccco2)c2c(c1C#N)CCC2,test_scaffolds
Cc1ccc(C2CC(=O)c3c(-c4ccccc4)n[nH]c3C2)o1,test_scaffolds
Cc1ccc(C2CC(=O)c3nc(-c4ccccc4)[nH]c3C2)o1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)cc2F)CC1,test_scaffolds
O=c1[nH]cnc2cccc(OCc3ccccc3)c12,test_scaffolds
O=C1NC2(CCN(C(=O)c3ccoc3)CC2)Nc2ncccc21,test_scaffolds
c1ccc(-n2ncc3c(NCCc4nnc5n4CCC5)ncnc32)cc1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(Cn2cc(Br)cn2)CC1,test_scaffolds
CCOC(=O)c1ccc2c(C)nn(-c3ccccc3)c2n1,test_scaffolds
Cc1cc(-c2cc(C(=O)OC3CCCC3)c3c(C)noc3n2)c(C)o1,test_scaffolds
CC(C)C(=O)N1CCCN(C(=O)c2n[nH]c3c2CCC3)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCN(C(C(N)=O)c2ccc(Cl)cc2)CC1,test_scaffolds
CCN1CCc2ccc(NC(=O)c3ccc(OCC4CC4)nc3)cc21,test_scaffolds
Cc1nccn1-c1ncccc1NCc1cnc(C(C)(C)C)s1,test_scaffolds
O=c1c2ccoc2ccn1Cc1cc(F)cc2cccnc12,test_scaffolds
CC(NC(c1ccccc1)c1ccccn1)c1ccncc1,test_scaffolds
O=C(NCc1cccc2ccccc12)C1CC(=O)N(C2CCCC2)C1,test_scaffolds
CC(CO)NC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
Cc1oc(-c2ccccc2)nc1Cn1nc2ccccn2c1=O,test_scaffolds
O=C(Nc1nnc(-c2ccco2)s1)c1cnc(-c2ccco2)s1,test_scaffolds
O=C(NCc1ccnc(-n2cccn2)c1)c1ccc(-n2cccc2)cc1,test_scaffolds
CC1CC(OC(=O)c2cc(-c3cccc(Cl)c3)[nH]n2)C(=O)O1,test_scaffolds
c1ccc(-c2nnc(N3CCC4(CC3)OCCO4)s2)cc1,test_scaffolds
O=C(COc1ccc2c(c1)CCC2)NCCc1nnc2n1CCC2,test_scaffolds
COC1CCCC(OC(=O)C(C)NC(=O)CC2CCCC2)C1,test_scaffolds
O=C(NCCO)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
O=C(NCCCO)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
Cc1ccc(NC(=O)Cn2ccnc2-c2cccnc2)cc1Cl,test_scaffolds
O=C(NC1CCN(c2ncnc3[nH]cnc23)CC1)C1CC2CCC1C2,test_scaffolds
O=c1n(Cc2cnn(-c3ccccc3)n2)nc2ccccn12,test_scaffolds
O=C(CN1CCCS1(=O)=O)OC(c1ccccc1)c1ccccn1,test_scaffolds
COC(C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1,test_scaffolds
Cc1n[nH]c(-c2ccccc2NC(=O)c2cccc3c2OCC(=O)N3)n1,test_scaffolds
CCCc1nnc(NC(=O)c2cc(S(N)(=O)=O)c(C)s2)s1,test_scaffolds
COC1CCCN(C(=O)C2CCc3ccccc32)C1,test_scaffolds
CC(Nc1ccc(Cl)cc1Cl)C(=O)N(C)Cc1cnn(C)c1,test_scaffolds
CC(C)(C)c1ccc(O)c(NC(=O)CN2CCCS2(=O)=O)c1,test_scaffolds
Cc1ccn(-c2cccc(NC(=O)CCCc3ccccn3)c2)n1,test_scaffolds
CCC(=O)Nc1ccc(NCc2nc(-c3ccoc3)no2)cc1C,test_scaffolds
Cn1c(C(C#N)C(=O)Cc2cccs2)nc2ccccc21,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N2CCCn3ncnc32)s1,test_scaffolds
Cc1noc(C)c1CN1CCN(c2nccs2)C(C)C1,test_scaffolds
CCCCn1nnnc1CN1CCN(c2nccs2)C(C)C1,test_scaffolds
CC1CN(Cc2nnnn2-c2ccccc2)CCN1c1nccs1,test_scaffolds
CNc1snc(C)c1C(=O)N1CCN(CC(O)C(C)(C)C)CC1,test_scaffolds
Cc1nc(C)c(C(=O)NCC2CCOc3ccccc3C2)s1,test_scaffolds
CCCc1nnc(N2CCC(c3nc4ccc(F)cc4[nH]3)CC2)o1,test_scaffolds
Cc1ccc(C(C(=O)NCc2c(C)n[nH]c2C)N(C)C)cc1,test_scaffolds
O=C(CN1CCN(c2ncccn2)CC1)N1CC2CCCC2(CO)C1,test_scaffolds
CN(C)C(C(=O)NCc1cc(F)c(F)c(F)c1)c1ccccc1F,test_scaffolds
CCOc1ncccc1CNc1cc(COC)ncn1,test_scaffolds
O=C(C1CC1)N1CCC(C(=O)N2CC=CC2CO)CC1,test_scaffolds
NC(=O)c1ccc(OCCCn2ncn3cccc3c2=O)cc1,test_scaffolds
CCN1CC(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)CC1=O,test_scaffolds
CC(C)CC(C(N)=O)n1cc(-c2cncnc2)nn1,test_scaffolds
COc1ccc(C(O)CNC(c2cccs2)C2CC2)cc1,test_scaffolds
Cn1ccc2ccc(C(=O)N3CCN(CCn4cncn4)CC3)cc21,test_scaffolds
COC(=O)CC1CCN(c2nc(C)nc3sccc23)C1,test_scaffolds
Cc1cccc2cc(C(=O)N3CC4CCCC(C3)C(=O)N4)n(C)c12,test_scaffolds
CCn1nc(C)c(CNC(=O)C(c2ccc(F)cc2)N(C)C)c1C,test_scaffolds
COCc1cc(NCCCn2nc(C)c(Cl)c2C)ncn1,test_scaffolds
CCc1ncc(C(=O)NC2CCCc3sc(C)nc32)cn1,test_scaffolds
CCc1nn2c(=O)cc(Cn3ccc4ccccc4c3=O)nc2s1,test_scaffolds
CCn1ccc(CN2C(=O)C(CC(=O)OC)Oc3ccccc32)n1,test_scaffolds
COc1ccc(OC)c(CNC(=O)C(c2ccc(C)cc2)N(C)C)c1,test_scaffolds
O=c1cc(N2CCCC2)cnn1CCCCCCO,test_scaffolds
c1ccc(SCCNc2cc(C3CC3)ncn2)nc1,test_scaffolds
CN(C)C(C(=O)NCCCN1CCOCC1)c1ccc(F)cc1,test_scaffolds
c1ccc(COC2CCCC2Nc2nnc(C3CC3)o2)cc1,test_scaffolds
CCc1cnc(N2CCCN(S(=O)(=O)N3CCCC3)CC2)nc1,test_scaffolds
Cc1nnc(N2CCC(COc3ccc4c(c3)CCC4)CC2)o1,test_scaffolds
CCN(Cc1cnn(C)c1)C(=O)C(c1cccc(C)c1)N(C)C,test_scaffolds
C=CCc1c(C)nc(N)nc1N1CCc2ncccc2C1,test_scaffolds
CCCc1nnsc1C(=O)N1CCCC(OCc2cccnc2)C1,test_scaffolds
CCc1noc(-c2c[nH]nc2-c2cccc(OC)c2)n1,test_scaffolds
O=c1c2cccn2cnn1CCc1c[nH]c2ccccc12,test_scaffolds
COCC(=O)N1CCCC(C(=O)NCCSc2ccccn2)C1,test_scaffolds
Cc1ccc(CN(CCO)C(=O)C2CCCN(C(=O)N(C)C)C2)cc1,test_scaffolds
Cc1ncsc1CN1C(=O)CSc2ccccc21,test_scaffolds
Cc1cc(CC2COCC2NC(=O)c2n[nH]c3c2CCCC3)on1,test_scaffolds
O=C(c1ccc2nccn2c1)N1CCC2(CC1)OCCCC2O,test_scaffolds
Fc1ccc2c(NCc3csc(N4CCOCC4)n3)ncnc2c1,test_scaffolds
Cc1nncn1CCn1sc2ccccc2c1=O,test_scaffolds
Cn1c(=O)oc2ccc(S(=O)(=O)N3CCc4[nH]cnc4C3)cc21,test_scaffolds
Cc1ccccc1C(C(=O)N(Cc1cnn(C)c1)CC(C)C)N(C)C,test_scaffolds
CCc1c(C)nc(N)nc1N1CCC2(O)CCN(C(C)=O)CC2C1,test_scaffolds
Cc1ocnc1C(=O)N1CCC2(CC1)CC(=O)N(CC1CCCO1)C2,test_scaffolds
Cc1cccc2cc(C(=O)NCc3ccc(-n4cccn4)cc3)n(C)c12,test_scaffolds
Cc1cccc(CC(C)NCc2cc(=O)c3cc(F)ccc3[nH]2)n1,test_scaffolds
CCNC(=O)C1CCN(c2ncnc3nc(C)cc(C)c23)C1,test_scaffolds
Cc1nc(NCc2ccc3c(c2)OCO3)c2cccnc2n1,test_scaffolds
CC(=O)N1CCCC(C(=O)N2CCC(Cc3noc(C)n3)CC2)C1,test_scaffolds
CC1(c2ccccc2)CCCN(c2nc(CO)cs2)C1,test_scaffolds
CC(C)c1ccnc(NCC(O)c2ccccc2Cl)n1,test_scaffolds
Cc1nc2ccccc2n(CCC2CCOC2)c1=O,test_scaffolds
O=C(NCCn1cccc1)C(c1cccnc1)N1CCCC1,test_scaffolds
CN(Cc1cc[nH]n1)C(=O)C1CC(=O)N(Cc2ccncc2)C1,test_scaffolds
O=c1ccc2ccccc2n1Cc1noc(C2CCCO2)n1,test_scaffolds
COc1cccc2c1OCC(Cc1cncc(N(C)C)n1)C2,test_scaffolds
CCc1ncc(C(=O)NCCc2cc(=O)[nH]c(C)n2)cn1,test_scaffolds
COCC1CCCN1C(=O)c1cnc(-c2cccnc2)nc1,test_scaffolds
COCc1noc(CCNC(=O)C2COc3c(cccc3OC)C2)n1,test_scaffolds
Cc1cc(=O)[nH]c(CCNC(=O)C(c2ccccc2C)N(C)C)n1,test_scaffolds
OC1CCCOC12CCN(c1ccc(-c3ccc(F)cc3)nn1)CC2,test_scaffolds
CC(C)(C)c1nnc(N2CC3C4CCC(O4)C3C2)o1,test_scaffolds
Cc1nc2cc(CNc3ncnc4cc(F)ccc34)ccc2n1C,test_scaffolds
CC(=O)c1cnc(NCCn2nc(C)c(Cl)c2C)nc1C,test_scaffolds
CCN(CC1CCOCC1)C(=O)C(c1cccnc1)N1CCOCC1,test_scaffolds
CCc1ncc(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)cn1,test_scaffolds
Cc1c(Cl)cc(C(=O)N2CCC3(CCO3)CC2)cc1Cl,test_scaffolds
CCc1ncc(C(=O)NCCOc2cccc3cccnc23)cn1,test_scaffolds
Cc1cc(C)c2c(NCCc3noc(C4CCC4)n3)ncnc2n1,test_scaffolds
COCC(=O)N1CCC2(O)CCN(c3cc(N)ncn3)CC2C1,test_scaffolds
Cc1ncc(S(C)(=O)=O)c(NCCc2noc(CO)n2)n1,test_scaffolds
CC1(C)CNC(=O)c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2C1,test_scaffolds
COc1cc(CNc2ncc(F)c(N(C)C)n2)cc(OC)c1OC,test_scaffolds
COc1ccnc(Cn2ccc3c(OC)c(OC)ccc3c2=O)c1,test_scaffolds
CCN(Cc1cnn(CC)c1)C(=O)C(c1ccc(F)cc1)N(C)C,test_scaffolds
CCc1cnc(N)nc1NCC1(Cn2nc(C)cc2C)CC1,test_scaffolds
COc1cccc(CNC(=O)C(c2ccc(F)cc2)N(C)C)c1OC,test_scaffolds
Cc1csc(CCCNc2nccc(C(F)(F)F)n2)n1,test_scaffolds
CN(C)C(C(=O)NCCSc1ncn[nH]1)c1cccc(F)c1,test_scaffolds
CCc1cc(NCCCn2nc(C)c(C)c2C)ncn1,test_scaffolds
CCCc1nnc(N2CCC(c3nc4ccccc4n3C)CC2)o1,test_scaffolds
Cc1nc(N(C)C)ncc1C(=O)NCc1cn2c(C)csc2n1,test_scaffolds
CN(Cc1cccc(O)c1)C(=O)C(c1cccc(F)c1)N(C)C,test_scaffolds
Cc1noc2ncnc(N(C)Cc3cc(-c4cccnc4)no3)c12,test_scaffolds
Cc1nnc(SCCCn2cc(-c3nccs3)nn2)s1,test_scaffolds
CCN1CC(C(=O)NCc2nnnn2-c2ccccc2)CC1=O,test_scaffolds
O=c1cc(N2CCOCC2)cnn1CCS(=O)(=O)c1ccccc1,test_scaffolds
Cc1ccc(C(C(=O)NCCc2nc(C)cc(=O)[nH]2)N(C)C)cc1,test_scaffolds
O=C1NCCCc2[nH]c(-c3nc(-c4ccccc4)n[nH]3)nc21,test_scaffolds
CN(C)c1cnn(CCc2ccc(F)cc2)c(=O)c1,test_scaffolds
COC(=O)CC1Oc2ccccc2N(Cc2cc(C(C)C)no2)C1=O,test_scaffolds
CCOc1ncccc1Cn1cc(-c2cncnc2)nn1,test_scaffolds
CC(=O)NC1Cc2ccccc2C1Nc1nc(C)nc2c1cnn2C,test_scaffolds
Cc1ccnc(N2CCC(c3nnc(-c4ccc(F)cc4)o3)CC2)n1,test_scaffolds
COc1ccc(-c2cn(CCN3CCc4ccccc43)nn2)cn1,test_scaffolds
CCN(Cc1cnn(C)c1)C(=O)C(c1ccc(C)cc1)N(C)C,test_scaffolds
Cc1ccc(-c2nc(Cn3ncn4cccc4c3=O)no2)cc1,test_scaffolds
COc1ccc2[nH]c(-c3nc4c([nH]3)CCCNC4=O)cc2c1,test_scaffolds
CCOCCn1nc(C)cc1C(=O)N(C)C1CCCc2ccccc21,test_scaffolds
CN(C)C(=O)CN1C(=O)C2CCC1CN(C(=O)c1ccncc1F)C2,test_scaffolds
Cc1ncsc1Cc1nc2c([nH]1)CC(C)(C)CNC2=O,test_scaffolds
COc1cccc2c1OCC(Cc1cc(C)cnc1-n1cnnc1)C2,test_scaffolds
Cc1cc(=O)[nH]c(CCNC(=O)C(c2ccccc2F)N(C)C)n1,test_scaffolds
COc1cccc(-n2cc(CNc3nc(C)nc4ncccc34)cn2)c1,test_scaffolds
c1nc(N2CCCC3(CCOC3)C2)c2sccc2n1,test_scaffolds
CSc1ccc(CNC(=O)C(c2ccccc2C)N(C)C)cc1,test_scaffolds
O=C1COc2cccnc2N1CCn1cnc2ccccc21,test_scaffolds
CCC(Nc1cc(C)nc(Nc2cccc(O)c2)n1)c1nccs1,test_scaffolds
Fc1ccc2c(NC3CCOC4(CCOCC4)C3)ncnc2c1,test_scaffolds
CCc1c(C)nn(CCNc2ncnc3nc(C)cc(C)c23)c1C,test_scaffolds
COc1ccccc1C1CNC(=O)c2nc(-c3cccnc3)[nH]c2C1,test_scaffolds
Cc1nc(NCc2ccsc2)c2c(C)noc2n1,test_scaffolds
O=C(C1CC1)N1CCC(C(=O)N2CC(c3cccnc3)C2)CC1,test_scaffolds
O=C(C(c1cccnc1)N1CCCC1)N1CCn2cccc2C1,test_scaffolds
CCCc1noc(-c2cnc(-c3ccncc3)nc2)n1,test_scaffolds
Cc1c(Cl)cc(C(=O)N2CCC3(CC2)CNC(=O)O3)cc1Cl,test_scaffolds
Cc1ccccc1OC1CN(C(=O)CCCc2cn[nH]c2)C1,test_scaffolds
CN(C)c1nc(NC(CO)Cc2ccc(Cl)cc2)ncc1F,test_scaffolds
CC(C)=CCN1C(=O)C2CCC1CN(C(=O)c1ccnc(N)c1)C2,test_scaffolds
Cc1nnc(C(C)NC(=O)c2cc(Cl)c(C)c(Cl)c2)o1,test_scaffolds
COCCN1CCCC2(CCN(c3nc(C)c(C)cc3C#N)C2)C1=O,test_scaffolds
O=c1cnc2ccccc2n1CCS(=O)(=O)c1ccccc1,test_scaffolds
COCC(=O)N1CCC(C(=O)NCc2cnc(C)cn2)CC1,test_scaffolds
Cc1cc(CC2COCC2NC(=O)c2ccc3c(c2)OCCO3)on1,test_scaffolds
Cc1ncc(S(C)(=O)=O)c(N(C)Cc2ccc(C)s2)n1,test_scaffolds
O=C(NC1CCOCC1)C1CC(=O)N(Cc2cccnc2)C1,test_scaffolds
CCn1nc(CC(C)C)cc1-c1nc(C(C)C)no1,test_scaffolds
Cc1ccccc1C(C(=O)NCCCc1c(C)noc1C)N(C)C,test_scaffolds
COc1ccccc1OC1CN(C(=O)Cc2c(C)nc(N)nc2C)C1,test_scaffolds
Cc1nc2ccccc2n(Cc2ncccn2)c1=O,test_scaffolds
Cc1noc(C)c1C(=O)NCC1CCOc2ccccc2C1,test_scaffolds
O=C(c1ccc2c(c1)CCO2)N1CCC(Cc2ccc(CO)cc2)C1,test_scaffolds
CN(Cc1cnn(C)c1)C(=O)C(c1ccc(F)cc1)N(C)C,test_scaffolds
Cc1cc(=O)[nH]c(CCNC(=O)C(c2ccc(F)cc2)N(C)C)n1,test_scaffolds
CC(=O)c1cnc(N2CCN(C(=O)N3CCOCC3)CC2)nc1C,test_scaffolds
CC(C)OC1CN(c2nnc(C(C)(C)C)o2)CC1O,test_scaffolds
CN(Cc1cc(-c2ccccc2)no1)c1nc(N)nc2[nH]cnc12,test_scaffolds
CC1(CNCc2cc(=O)c3cccc(F)c3[nH]2)COC1,test_scaffolds
CCc1cnc(NCC(O)c2cccc(O)c2)nc1,test_scaffolds
Cc1nnc(N2CCCC(C(=O)c3cccc(Cl)c3)C2)o1,test_scaffolds
Cc1nc(CCCNC(=O)C2CCN(C(=O)C3CC3)CC2)sc1C,test_scaffolds
Cc1ccc(-c2nc(CN3CCOCC3)no2)cc1N1CCNC1=O,test_scaffolds
CN(C)C(C(=O)NCc1ccc(O)cc1)c1ccc(F)cc1,test_scaffolds
O=C(c1cnn2ccccc12)N1CCC(Cc2cccc(CO)c2)C1,test_scaffolds
COc1nccnc1N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CC(C)c1cc(NCC2(Cn3cccn3)CC2)nc(N)n1,test_scaffolds
Cc1nc(N(C)C)ncc1C(=O)N1CCOc2ccc(CO)cc2C1,test_scaffolds
Cc1ccc(C(C(=O)N(C)Cc2cccc(O)c2)N(C)C)cc1,test_scaffolds
CCCc1cc(CN(C)c2cc(CC)ncn2)n[nH]1,test_scaffolds
Cc1cc(C)c(CNC(=O)C2CCN(C(=O)C3CCCC3)CC2)cn1,test_scaffolds
CN(C)c1nc(NCCc2cnccn2)ncc1F,test_scaffolds
O=C1COc2cccnc2N1Cc1nc2ncccn2n1,test_scaffolds
CCCCSc1nc(N)cc(N2CCOC(C(N)=O)C2)n1,test_scaffolds
Cc1ccccc1C(C(=O)N(C)Cc1cnn(C)c1)N(C)C,test_scaffolds
Cc1cc(C)cc(N2CCN(c3cc(C(N)=O)ccn3)CC2=O)c1,test_scaffolds
Cc1n[nH]c(C2CCN(c3nnc(C4CCC4)o3)CC2)n1,test_scaffolds
CCCOCCn1ncc(N2CCCC2)cc1=O,test_scaffolds
COc1coc(C(=O)N2CCC(CCc3ccccc3)CC2)cc1=O,test_scaffolds
COc1cccc2c1OCC(CNC(=O)CN1CCCC1=O)C2,test_scaffolds
O=c1cc(N2CCCC2)cnn1CCC(F)(F)C(F)F,test_scaffolds
COCCN1C(=O)C2CCC1CN(c1nc(C)nc3ncccc13)C2,test_scaffolds
Cc1cccc(C(C(=O)NCCc2nc(C)cc(=O)[nH]2)N(C)C)c1,test_scaffolds
O=C(NCc1nnc2n1CCCCC2)c1cnc(-c2cccnc2)nc1,test_scaffolds
O=C(c1ccc(OC(F)F)cc1)N1CCC2(CC1)OCCCC2O,test_scaffolds
Cc1nc2c(c(=O)[nH]1)CN(C(=O)C(c1cccc(F)c1)N(C)C)C2,test_scaffolds
Cc1cc(CC2COCC2Nc2nc(C)nc3onc(C)c23)on1,test_scaffolds
CCc1cnc(NCC(c2cccnc2)N2CCOCC2)nc1,test_scaffolds
CC1(C)CNC(=O)c2nc(-c3cccnc3)[nH]c2C1,test_scaffolds
COc1ccc2c(c1)CCN(C(=O)c1cnc3ccccc3n1)CC2,test_scaffolds
CC(Nc1nnc(C2CC2)o1)c1ccc2c(c1)OCCCO2,test_scaffolds
Cc1nc2c(c(=O)[nH]1)CN(C(=O)c1ccc3nc(C)c(C)nc3c1)C2,test_scaffolds
COc1ccc(OC)c(COC(=O)c2cncc3ccccc23)c1,test_scaffolds
O=C(NC1CCOCC1)c1cccnc1Nc1cccc(F)c1,test_scaffolds
Cc1nc(-c2ccc(CNc3nnc(C4CCC4)o3)cc2)no1,test_scaffolds
CC1(CNC(=O)c2cccc(S(N)(=O)=O)c2)COC1,test_scaffolds
Cc1nnsc1CN1CC2CCC1CN(S(=O)(=O)N(C)C)C2,test_scaffolds
CCc1cnc(NC(C)C(O)c2ccc(O)cc2)nc1,test_scaffolds
Cc1ccnc(N2CCC(c3ccncc3)CC2)n1,test_scaffolds
CCc1ncc(C(=O)NCc2ccc3c(c2)OCO3)cn1,test_scaffolds
CN(C)C(C(=O)NCc1ccc(CO)cc1)c1cccc(F)c1,test_scaffolds
Cc1ccc(C(C(=O)NCc2cc(F)c(F)c(F)c2)N(C)C)cc1,test_scaffolds
COc1cccc2c1OCC(CNC(=O)c1cccc(C)n1)C2,test_scaffolds
CN(C)c1nc(CNC(=O)C2CCN(C(=O)C3CC3)CC2)cs1,test_scaffolds
c1ncc(-c2cn(CCSc3cnn[nH]3)nn2)cn1,test_scaffolds
CN(C)c1nc(NC2COCC2N2CCCC2)ncc1F,test_scaffolds
CCc1ncc(C(=O)NCCc2nc(-c3ccccn3)no2)cn1,test_scaffolds
CCc1ncc(C(=O)N(C)C(C)c2ccc3c(c2)OCCO3)cn1,test_scaffolds
Cc1cc(CC2COCC2NC(=O)Cn2nc(C)cc2N)on1,test_scaffolds
CN(C)C(=O)N1CC2CCC(C1)N(C(=O)c1ccnc(N)c1)C2,test_scaffolds
CN(Cc1noc2c1CCCC2)C(=O)c1cnc(-c2cccnc2)nc1,test_scaffolds
Cc1cccc(CCN2C(=O)COc3ccc(F)cc32)n1,test_scaffolds
Cc1cc(CNC(=O)C(c2cccc(F)c2)N(C)C)n(C)n1,test_scaffolds
CC(C)c1ccnc(NCCn2cc(Cl)cn2)n1,test_scaffolds
CCn1ccc(CN2C(=O)COc3ccc(F)cc32)n1,test_scaffolds
COCC(=O)N1CCCC(C(=O)NCCc2noc(C3CC3)n2)C1,test_scaffolds
O=C(c1ccc2nc(-c3ccc(F)cc3)cn2c1)N1CCC1,test_scaffolds
COc1cccc2c1OCC(Cc1nccnc1OC)C2,test_scaffolds
CCc1nc2ccccc2n1C(CC)C(=O)N(C)Cc1noc(C)n1,test_scaffolds
Cc1cccc(C(C(=O)NCc2c(F)ccc(F)c2F)N(C)C)c1,test_scaffolds
CCCc1cc(CNc2ncnc3onc(C)c23)on1,test_scaffolds
O=C(CCn1cccc(C(F)(F)F)c1=O)N1CCCC1,test_scaffolds
N#Cc1cccc(N2CC3CCC(C2)N(Cc2ccccc2)C3=O)n1,test_scaffolds
Cn1nc(Cn2cncn2)nc1CCc1c[nH]c2ccccc12,test_scaffolds
CN1Cc2ccccc2CC1C(=O)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
O=C(NCCOc1ccccc1F)C(c1cccnc1)N1CCCC1,test_scaffolds
COCc1cc(N(C)CCc2noc(C(C)C)n2)ncn1,test_scaffolds
Cc1nc(N(C)Cc2ccncc2C)c2sccc2n1,test_scaffolds
CNC(=O)C1CCN(c2nnc(C(C)(C)C)o2)C1,test_scaffolds
O=C1C2CCC(CN(c3ncnc4[nH]ccc34)C2)N1Cc1ccccc1,test_scaffolds
O=C(c1ccc(F)cc1Cl)N1CCC2(CC1)OCCCC2O,test_scaffolds
COCCN1CCCC2(CCN(c3ccc(Cl)cn3)C2)C1=O,test_scaffolds
Cc1nc(CN2C(=O)c3cccc4cccc2c34)co1,test_scaffolds
CN(CCc1cn[nH]c1)C(=O)c1cc(S(N)(=O)=O)ccc1F,test_scaffolds
CCc1ncc(C(=O)NC(CCn2cncn2)c2ccccc2)cn1,test_scaffolds
Cc1noc2ncnc(NCCN3CCOC3=O)c12,test_scaffolds
CCc1nnc(N2CCOC(c3nnnn3CCOC)C2)o1,test_scaffolds
CCc1nnc(CNC(=O)C2CCN(C(=O)C3CC3)CC2)s1,test_scaffolds
Cn1nc(-c2cccnc2)nc1CCOc1ccccc1,test_scaffolds
CC(C)n1ccnc1C1CCCN(S(=O)(=O)c2cccs2)C1,test_scaffolds
CC(C)c1noc(-c2ccc(-c3cc[nH]n3)cc2)n1,test_scaffolds
COc1ccc2c(c1)CCN(C(=O)c1ccn(C(F)F)n1)CC2,test_scaffolds
CCCCC1C(=O)N(C)CCN1C(=O)c1cccc2c1ccn2C,test_scaffolds
COc1ccccc1CNc1nnc(C2CCC2)o1,test_scaffolds
COCC1(NC(=O)C(c2ccc(F)cc2)N(C)C)CCCC1,test_scaffolds
CCN1CC(C(=O)N2CC(OCc3ccccc3)C2)CC1=O,test_scaffolds
CCCOCC1CCN(c2ncnc3nc(C)cc(C)c23)C1,test_scaffolds
CN(CCc1cnn(C)c1)C(=O)c1cnc(-c2ccncc2)nc1,test_scaffolds
CCc1cnc(N2CCN(c3ccc4nccn4n3)CC2)nc1,test_scaffolds
Cc1ccc(C(=O)N2CCC(c3cc(=O)[nH]c(C)n3)CC2)c(O)c1,test_scaffolds
CCOC(=O)N1CCN(C(=O)C2Cc3ccccc3CN2C)CC1,test_scaffolds
COc1cccc2c1OCC(C(=O)NCCSc1nccn1C)C2,test_scaffolds
Cc1cnc(CNC(=O)c2coc(CN3CCOCC3)c2)cn1,test_scaffolds
COCc1cc(N(C)Cc2ccc(C)s2)ncn1,test_scaffolds
O=C(Cc1ccc2c(c1)OCO2)NCc1cccc(Cn2cccn2)c1,test_scaffolds
CN(C)C(C(=O)NCc1ccc(C#N)cc1)c1cccc(F)c1,test_scaffolds
CCc1noc(-c2cnc(-c3ccncc3)nc2)n1,test_scaffolds
Cc1cccc(C(C(=O)NCc2cc(F)cc(F)c2)N(C)C)c1,test_scaffolds
Cc1cnc(CNc2ncnc3onc(C)c23)cn1,test_scaffolds
O=c1cc(N2CCCC2)cnn1Cc1cscn1,test_scaffolds
Cc1nc(NC2COC3(CCCCC3)C2)c2cnn(C)c2n1,test_scaffolds
Cc1nc(NC(Cc2ccc(O)cc2)C(N)=O)c2c(C)noc2n1,test_scaffolds
Cc1ccc(N2CCC(N3CCOCC3)C(CCCO)C2)nn1,test_scaffolds
Cn1cc(CCCNc2nc(CO)nc3ccccc23)cn1,test_scaffolds
Cc1nc(C2CCN(C(=O)C(O)c3ccc(F)cc3)CC2)cc(=O)[nH]1,test_scaffolds
COc1ccc2c(=O)n(Cc3snnc3C)ccc2c1OC,test_scaffolds
COc1ccc(-c2cn(CC3CC(=O)N(C4CCCC4)C3)nn2)cn1,test_scaffolds
O=C(NC1COc2ccccc2C1)c1coc(CN2CCOCC2)c1,test_scaffolds
OCc1nc(NC(CO)Cc2ccc(Cl)cc2)c2ccccc2n1,test_scaffolds
CCc1nc(CCNC(=O)CN2CCN(c3ncccn3)CC2)no1,test_scaffolds
COC(=O)N1CCCCC1C(=O)N1CCc2ccc(OC)cc2CC1,test_scaffolds
Cc1ccc(-c2nc(Cn3ncc(N(C)C)cc3=O)no2)cc1,test_scaffolds
Cc1cc(C)c2c(N(C)Cc3noc(C4CC4)n3)ncnc2n1,test_scaffolds
CCc1nc(C)c(CNC(=O)C2CCN(C(=O)C3CC3)CC2)s1,test_scaffolds
CCc1cnc(NC(CCO)c2ccc(C)cc2)nc1,test_scaffolds
O=C1NCCCc2[nH]c(C3CC(=O)N(C4CCCC4)C3)nc21,test_scaffolds
O=C1NCCCc2[nH]c(-c3cc(-c4ccccc4)no3)nc21,test_scaffolds
COCCCN1CC2(CCN(C(=O)c3cncnc3C)CC2)CC1=O,test_scaffolds
Cc1nc(N2CCC(OCc3ccccn3)CC2)c2sccc2n1,test_scaffolds
COCCCN1CC2(CCN(C(=O)c3cc(C)n[nH]3)CC2)CC1=O,test_scaffolds
Cc1cnc(NCCn2nc(C(F)(F)F)cc2C)nc1,test_scaffolds
COCC(=O)N1CCCC(c2ncnn2CCc2ccccc2)C1,test_scaffolds
O=c1c2ccccc2ncn1Cc1nc(-c2cn3ccccc3n2)no1,test_scaffolds
COc1cc(C(=O)N2CC3CCC2CN(C(=O)N(C)C)C3)ccn1,test_scaffolds
CCCCSc1nc(N)cc(NCc2cc(C)[nH]n2)n1,test_scaffolds
Cc1ccccc1C(C(=O)NC1(CO)CCCC1)N(C)C,test_scaffolds
CC(=O)NCc1nc(-c2ccccn2)nn1Cc1cccc(C)c1,test_scaffolds
Cc1nc(CC2CCN(C(=O)c3cnc(N(C)C)nc3C)CC2)no1,test_scaffolds
Cc1nn(CC(=O)N(C)Cc2cc(-c3ccncc3)no2)cc1Cl,test_scaffolds
CN(C)c1nc(N(C)CC2(CO)CCOCC2)ncc1F,test_scaffolds
O=C(NCCc1ccccc1F)N1CCCC2(CCOC2)C1,test_scaffolds
CCCc1n[nH]cc1C(=O)N1CCCC1c1nc2ccccc2n1C,test_scaffolds
Cc1nc(C)c(C(=O)N2CCC(Cc3cccc(C(N)=O)c3)C2)s1,test_scaffolds
CCc1nnc(N2CCN(c3ncccc3C(N)=O)CC2)o1,test_scaffolds
Cc1ccnc(NCCCSc2nnc(C)s2)n1,test_scaffolds
O=C(NCC1=CCCCC1)C(c1cccnc1)N1CCCC1,test_scaffolds
Cc1nc(CCNc2nnc(C3CCC3)o2)sc1C,test_scaffolds
CCc1ncc(C(=O)NCc2nc(C)cc(C(F)(F)F)n2)cn1,test_scaffolds
Cc1ccnc(CC(C)N(C)C(=O)c2cnc(-c3cccnc3)nc2)c1,test_scaffolds
COCC(NC(=O)c1ccc2ccn(C)c2c1)c1ccnn1C,test_scaffolds
Cc1cc(=O)c2ccccc2n1CCn1cnnc1,test_scaffolds
CC1(C)CNC(=O)c2nc(-c3cc4cc(F)ccc4[nH]3)[nH]c2C1,test_scaffolds
Cc1noc(-c2ccc(N(C)CCc3scnc3C)nc2)n1,test_scaffolds
Cc1ccc(C(C(=O)N2CCC3(CCCO3)CC2)N(C)C)cc1,test_scaffolds
CCc1nnc(CNc2ncc(C(C)=O)c(C)n2)s1,test_scaffolds
O=C(CCN1CCCCCC1=O)NCC1CCOc2ccccc2C1,test_scaffolds
CN(C)C(C(=O)NCCN1CCOCC1)c1cccc(F)c1,test_scaffolds
CC(C)c1cc(N2CCOC(C(N)=O)C2)nc(N)n1,test_scaffolds
Cc1cc(=O)c2ccccc2n1Cc1noc(C2CC2)n1,test_scaffolds
CC1CN(CC(O)CN2CCOCC2)CCN1c1nccs1,test_scaffolds
CC1(C)C2CC=C(COC(=O)c3cnn4cccnc34)C1C2,test_scaffolds
CNC(=O)C1CN(CCCN2CCOC2=O)c2ccccc2O1,test_scaffolds
CCOc1ncccc1CNc1nc(C)ncc1S(C)(=O)=O,test_scaffolds
CCCOCC1CCN(c2nnc(C3CCC3)o2)C1,test_scaffolds
CN(C)C(C(=O)NC1(CO)CCCC1)c1ccc(F)cc1,test_scaffolds
Cc1ccccc1C(C(=O)NCc1cc(F)c(F)cc1F)N(C)C,test_scaffolds
O=c1cc(N2CCOCC2)cnn1Cc1nc2ccccc2s1,test_scaffolds
Cc1ccnc(NCc2noc(-c3ccccc3)n2)n1,test_scaffolds
CCn1nc(C)c(CNC(=O)C(c2ccc(C)cc2)N(C)C)c1C,test_scaffolds
CCCc1nnc(N2CCC(c3nc4ccc(C)cc4[nH]3)CC2)o1,test_scaffolds
CCc1ncc(C(=O)NCCn2nc(C)nc2C)cn1,test_scaffolds
CN1C(=O)C(c2ccccc2)CC12CCN(C(=O)C1CCC1)CC2,test_scaffolds
CCCc1nnc(N2CCN(c3ncccc3Cl)CC2)o1,test_scaffolds
Cc1nc(CN2CCN(c3nnc(C)o3)CC2)no1,test_scaffolds
Cc1n[nH]c(CCNc2cc(N)nc(SCc3ccccc3)n2)n1,test_scaffolds
COc1coc(C(=O)N2CCCCCC2c2ccco2)cc1=O,test_scaffolds
COc1cccc(C2CNC(=O)c3nc(-c4cccnc4)[nH]c3C2)c1,test_scaffolds
CCc1ncc(C(=O)NCCSc2nnc(C)s2)cn1,test_scaffolds
Cc1nnc(NCCc2noc(C3CCCO3)n2)o1,test_scaffolds
COCc1cc(N2CCC(OCc3ccccn3)CC2)ncn1,test_scaffolds
COc1cc(C(=O)N2CC3CCC2CN(S(C)(=O)=O)C3)ccn1,test_scaffolds
CN(CCn1cc(-c2cncnc2)nn1)S(C)(=O)=O,test_scaffolds
O=c1c2cccn2cnn1Cc1cnn(-c2ccccc2F)c1,test_scaffolds
CCCc1nnc(N2CCCC(C(=O)c3ccccc3)C2)o1,test_scaffolds
COc1ccc(Cl)cc1C(=O)N1CCC2(CC1)OCCCC2O,test_scaffolds
COc1ncccc1CN1C(=O)COc2cccnc21,test_scaffolds
CN(C)C(C(=O)NCc1c(F)cccc1Cl)c1cccc(F)c1,test_scaffolds
CCCn1nc(C)c(CNC(=O)C(c2ccc(F)cc2)N(C)C)c1C,test_scaffolds
CCn1cnnc1CCNc1nc(C)nc2onc(C)c12,test_scaffolds
Cc1ccc2nc(CNC(=O)C(c3cccc(F)c3)N(C)C)[nH]c2c1,test_scaffolds
Cc1ccnc(NC2CCN(C(=O)N3CCCC3)CC2)n1,test_scaffolds
O=c1cc(N2CCCC2)cnn1CCCc1ccccc1,test_scaffolds
O=c1cnc2ccccc2n1Cc1cncn1C1CCCCC1,test_scaffolds
CCCOC(C)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1ccccc1C(C(=O)N(C)Cc1c(C)nn(C)c1C)N(C)C,test_scaffolds
CCc1nnc(CNC(=O)c2cnc(-c3cccnc3)nc2)s1,test_scaffolds
CCc1nc(N)nc(N2CCC3(CC2)NC(N(C)C)=NC3=O)c1C,test_scaffolds
Cc1cccc(C(C(=O)NC(C)(C)CN2CCOCC2)N(C)C)c1,test_scaffolds
CC(C)c1noc(-c2cnc(-c3ccncc3)nc2)n1,test_scaffolds
O=C(NCCNc1nnc(C2CC2)o1)c1cccnc1,test_scaffolds
Cc1nc(NC2CCc3ccccc3C2)c2c(C)noc2n1,test_scaffolds
OCc1nc(NCc2noc(-c3ccco3)n2)c2ccccc2n1,test_scaffolds
CC1(C)CNC(=O)c2nc(C3COCCO3)[nH]c2C1,test_scaffolds
CCCCSc1nc(N)cc(NCc2cccnc2)n1,test_scaffolds
Cc1cc(CC2COCC2NC(=O)c2c[nH]c(C)cc2=O)on1,test_scaffolds
CC(=O)N1CC(NC(=O)CCc2c(C)nc(=O)[nH]c2C)C(C2CC2)C1,test_scaffolds
CCCc1nc(C)c(CNC(=O)C2CCN(C(=O)C3CC3)CC2)s1,test_scaffolds
Cc1ccnc(N(C)CC2(CO)CCOCC2)n1,test_scaffolds
CN(C)C(=O)N1CC2CCC(C1)N(Cc1cnc[nH]1)C2,test_scaffolds
CSc1nccn1-c1ccc(C(=O)N2CCCC2C(C)C)cc1,test_scaffolds
CC(C)(C)c1ncc(NC(=O)c2cccc(N3CCOC3=O)c2)cn1,test_scaffolds
Cn1ccc(NC(=O)CSc2nccn2C)n1,test_scaffolds
CC(C1CC1)n1ncc2c(C(=O)Nc3nc[nH]n3)cc(C3CC3)nc21,test_scaffolds
O=C1c2cc(Cl)ccc2NC2(CCOCC2)N1C1CC1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)C(c1cccc(F)c1)N(C)C,test_scaffolds
Cn1c(Cn2ccnc2)nnc1C1CCCN(Cc2cnc[nH]2)C1,test_scaffolds
Cc1nc2ccc(C(=O)NC(C)c3ccc(O)c(F)c3)cc2nc1C,test_scaffolds
COCCc1nc(-c2n[nH]c3c2CCCC3)n(C2CCCCC2)n1,test_scaffolds
CC(=O)NC1CCN(c2nnc(C(C)(C)C)o2)C1,test_scaffolds
CCOCC1(CNc2ncnc3nc(C)cc(C)c23)CCC1,test_scaffolds
CC(C)c1cc(N2CC3CCCC(C3)C2)nc(N)n1,test_scaffolds
CC1(C)CNC(=O)c2nc(CCn3cccn3)[nH]c2C1,test_scaffolds
COc1ccnc(CNc2cc(C3CC3)ncn2)c1,test_scaffolds
CC(=O)c1cnc(NC(C)C(O)c2ccc(O)cc2)nc1C,test_scaffolds
COc1ccc(-c2cn(CC(=O)Nc3ccc(C)cc3F)nn2)cn1,test_scaffolds
CCc1csc(CCNC(=O)C(c2cccnc2)N2CCCC2)n1,test_scaffolds
CC1CN(C2CCN(c3ncc(Cl)cc3F)CC2)CC(C)O1,test_scaffolds
CN(CC1CCN(c2ccccc2)C1)C(=O)c1cccc2c1ccn2C,test_scaffolds
COc1cc(OC)cc(C(O)CNc2ncnc3cc(F)ccc23)c1,test_scaffolds
CCCN1CCCC2(CCN(c3cccc(C(=O)NC)n3)C2)C1=O,test_scaffolds
Cc1cc(CC2COCC2NC(=O)c2c[nH]c(=O)cn2)on1,test_scaffolds
Cc1cc(C)c2c(N3CCC4(CC3)CC(O)CO4)ncnc2n1,test_scaffolds
CCCc1nnc(N2CCN(c3ncccn3)CC2)o1,test_scaffolds
CCc1nc(C)sc1CN1C(=O)CSc2ccccc21,test_scaffolds
Cc1cnn(CC2CCN(c3nc(C)nc4c3cnn4C)CC2)c1,test_scaffolds
CN(C)C(C(=O)NCc1ccc(C#N)cc1)c1ccc(F)cc1,test_scaffolds
Cc1cccc(CN2CC3c4ccccc4OCC3(CO)C2)n1,test_scaffolds
CCCc1cc(-c2nc(CCOC)no2)n(C)n1,test_scaffolds
CCc1nc2ccccc2n1C(CC)C(=O)N1CC(O)C1,test_scaffolds
CN(C)C(C(=O)N1CCC2(CCCO2)CC1)c1cccc(F)c1,test_scaffolds
Cc1csc(CCCNC(=O)C2CCN(C(=O)C3CC3)CC2)n1,test_scaffolds
O=c1c2ccccc2c2ccccc2n1CC1COCCO1,test_scaffolds
Cc1ccc(F)c(CNC(=O)C(c2ccc(F)cc2)N(C)C)c1F,test_scaffolds
COc1cccc2c1OCC(C(=O)N(C)Cc1cc(C(C)C)on1)C2,test_scaffolds
Cn1c(Cn2ccnc2)nnc1C1CCCN(Cc2ccccn2)C1,test_scaffolds
Cc1ccccc1C(C(=O)NC(C)(C)CN1CCOCC1)N(C)C,test_scaffolds
Cc1cc(C)n(C2CCN(c3cc(C(C)C)ncn3)C2)n1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)C(c2cccc(F)c2)N(C)C)cc1,test_scaffolds
CSc1ccccc1C(=O)C1CCCN(c2nnc(C)o2)C1,test_scaffolds
Cc1nc(NCCSc2ccccn2)c2c(C)noc2n1,test_scaffolds
Cc1nnc(CN2CCCC(c3nnc(Cn4cccn4)n3C)C2)o1,test_scaffolds
c1cncc(OCCCNc2nnc(C3CCC3)o2)c1,test_scaffolds
CCc1cnc(NCC2CC(=O)N(C3CC3)C2)nc1,test_scaffolds
Cc1nc(N(C)C)ncc1C(=O)N1CCN(C(=O)c2nc[nH]n2)CC1,test_scaffolds
CCc1cnc(NCc2csc(-c3ncccn3)n2)nc1,test_scaffolds
COc1ccc2c(c1)CCN(c1ncccc1C#N)CC2,test_scaffolds
Cc1nc(N2CCCC3(CC2)CNC(=O)O3)c2cnn(C)c2n1,test_scaffolds
COc1cccc2c1OCC(C(=O)NCC1(C)COC1)C2,test_scaffolds
c1nc(C2CC2)cc(N2CCC(c3ncon3)CC2)n1,test_scaffolds
Cc1ccccc1C(C(=O)N(C)CC1(CO)CCC1)N(C)C,test_scaffolds
Cc1nc(N2CCCOC(Cn3cccn3)C2)c2cccnc2n1,test_scaffolds
COc1ccsc1C(=O)Nc1cccc(Cn2ccccc2=O)c1,test_scaffolds
O=C(OCC(=O)N1CCCC1)C1CCCN(c2nccs2)C1,test_scaffolds
CCC(CCNC(=O)c1sccc1OC)N1CCCC1=O,test_scaffolds
Cc1ccc2c(c1C)OCC2NC(=O)CN1Cc2ccccc2C1=O,test_scaffolds
CC1CN(Cc2nc(N)c3ccccc3n2)CCN1c1nccs1,test_scaffolds
Cc1cc(C)n(-c2ccc(CCNC(=O)C3CC3c3ccco3)cc2)n1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)C3CC3c3ccco3)cc2)oc1C,test_scaffolds
CCn1nc(C)c(CNC(=O)C(c2cccc(C)c2)N(C)C)c1C,test_scaffolds
CN(C)c1nc(N(C)CCn2cccn2)ncc1F,test_scaffolds
Cc1cnc(CNC(=O)c2cc(S(N)(=O)=O)ccc2F)cn1,test_scaffolds
Cc1nc2ccc(C(=O)NCc3cnc4c(C)cccn34)cc2nc1C,test_scaffolds
Cc1cc(C)cc(-n2nc(CC(N)=O)nc2Cc2cccnc2)c1,test_scaffolds
O=C(C(c1cccnc1)N1CCOCC1)N1Cc2ccccc2C1,test_scaffolds
O=c1c2ccccc2sn1Cc1nnc(C2CC2)o1,test_scaffolds
COCCN1CCCC2(CCN(c3cc(C)c(C#N)c(C)n3)C2)C1=O,test_scaffolds
CCCc1noc(-c2ccc(-c3cc[nH]n3)cc2)n1,test_scaffolds
Cc1nc(NCc2ccc3c(c2)CCCC3)c2c(C)noc2n1,test_scaffolds
O=C1NCCCc2[nH]c(CCc3ccncc3)nc21,test_scaffolds
COC1CCCOC12CCN(c1nc(N)nc3c1CCCC3)CC2,test_scaffolds
O=C(NCC1CCc2ccccc2O1)c1cnc(-c2cccnc2)nc1,test_scaffolds
Cc1nc2ccc(-c3nc(CN4CCOCC4)no3)cc2nc1C,test_scaffolds
Cn1ccnc1SCCNC(=O)c1ccc(-c2cc[nH]n2)cc1,test_scaffolds
O=C(NC1CCC1)c1ccc2nc(-c3ccc(F)cc3)cn2c1,test_scaffolds
CCCCSc1nc(N)cc(N2CCOC(CCO)C2)n1,test_scaffolds
Cc1ncsc1CCc1nc(CN2CCOCC2)no1,test_scaffolds
COc1nccc(N2CC3CCC(C2)N(CC=C(C)C)C3=O)c1C#N,test_scaffolds
COc1cccc(-c2cc(CNc3cc(C4CC4)ncn3)on2)c1,test_scaffolds
CN(Cc1ccccc1)c1cnn(CC2CCCCO2)c(=O)c1,test_scaffolds
CN(C)C(C(=O)NCC1(C)COC1)c1cccc(F)c1,test_scaffolds
CC(c1cncs1)N(C)C(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
CC(=O)NC1Cc2ccccc2C1Nc1nnc(C2CC2)o1,test_scaffolds
CCCOc1ccccc1C(C)Nc1nnc(C2CC2)o1,test_scaffolds
Cc1ncnc(NCCCn2cc(Cl)cn2)c1C,test_scaffolds
Cn1c(N2CCC(O)C2)nc2cc(C(=O)NCC3CCCO3)ccc21,test_scaffolds
CCNc1nc(C)c(C(=O)NCC2CCOc3ccccc3C2)s1,test_scaffolds
COc1cccc(OCC(O)CNc2ncnc3onc(C)c23)c1,test_scaffolds
COc1cccc(CNC(=O)C(c2cccc(F)c2)N(C)C)c1OC,test_scaffolds
COc1ccnc(Cn2c(=O)ccc3ccccc32)c1,test_scaffolds
CN(C)C(C(=O)NC1(C(N)=O)CCCC1)c1cccc(F)c1,test_scaffolds
CC1(Cc2ccc3c(c2)OCO3)CCCN(c2nc(CO)cs2)C1,test_scaffolds
CN1C(=O)C2CCC1CN(C(=O)c1ccccc1-c1ccccc1)C2,test_scaffolds
CC1(c2ccccc2)CCCN(c2nc(C(N)=O)cs2)C1,test_scaffolds
CCCN1CCCC2(CCN(c3ccc(Cl)cn3)C2)C1=O,test_scaffolds
Cc1nncn1CCn1ccc2ccccc2c1=O,test_scaffolds
O=c1c2cccnc2ccn1Cc1noc(C2CCCO2)n1,test_scaffolds
O=C(c1nccc2ccccc12)N1CCC(Cc2ccc(CO)cc2)C1,test_scaffolds
CCc1nc(N)nc(N2CCC3(O)CCN(C(C)=O)CC3C2)c1C,test_scaffolds
CN(C)C(C(=O)NCCCn1cnnc1)c1cccc(F)c1,test_scaffolds
COCC(=O)N1CCC(C(=O)N2CCc3n[nH]cc3C2)CC1,test_scaffolds
Cc1cc(C)c2c(NCCCc3c(C)n[nH]c3C)ncnc2n1,test_scaffolds
COc1ncccc1Cn1ccc2ncccc2c1=O,test_scaffolds
Cc1c(Cl)cc(C(=O)N2CC(c3ccccn3)C2)cc1Cl,test_scaffolds
CCNC(=O)CN1CCN(C(=O)c2ccnc(N)c2)CC1,test_scaffolds
N#Cc1ccccc1-c1ccc(-c2cn(CCn3cccn3)nn2)o1,test_scaffolds
COc1cccc2c1OCC(C(=O)NCc1n[nH]c(N)n1)C2,test_scaffolds
O=C1CSc2ccccc2N1Cc1nnc(-c2cccnc2)o1,test_scaffolds
COCC(=O)N1CCC(C(=O)NCCSc2nccn2C)CC1,test_scaffolds
CCc1cnc(N)nc1N1CCC(n2nc(C)cc2C)C1,test_scaffolds
CC1CN(C2CCN(c3ncccc3Cl)CC2)CC(C)O1,test_scaffolds
C#CCN1CCN(C(=O)Cc2csc(C)n2)CC1,test_scaffolds
CN(C)c1ccc(NC(=O)CN(C)c2ccc(Cl)cn2)nc1,test_scaffolds
O=C(c1cnc(-c2cccnc2)nc1)N1Cc2cnn(CCO)c2C1,test_scaffolds
CC(=O)N1CCCC(C(=O)N2CCN(c3cnn(C)c(=O)c3)CC2)C1,test_scaffolds
CCCn1cc(CNC(=O)C(c2ccc(F)cc2)N(C)C)cn1,test_scaffolds
CCc1cnc(N(C)CC2(CO)CCOCC2)nc1,test_scaffolds
COCC(=O)N1CCCC(C(=O)NCc2ccc(F)c(Cl)c2)C1,test_scaffolds
CCNC(=O)C1CC(NC(=O)c2csc(C)c2)CN1CC=C(C)C,test_scaffolds
O=C(c1coc(CN2CCOCC2)c1)N1CC2CC=CCC2C1,test_scaffolds
CN1CC2(CCCN(c3nnc(C4CC4)o3)C2)OC1=O,test_scaffolds
COc1cccc(-c2n[nH]cc2-c2nc(C(C)C)no2)c1,test_scaffolds
COCCCN1CCCC2(CCN(c3ccc(Cl)cn3)C2)C1=O,test_scaffolds
CN(C)C(C(=O)N(CCO)Cc1ccccc1F)c1ccc(F)cc1,test_scaffolds
O=C(NC1CCC1)c1cccc(S(=O)(=O)NCc2cc[nH]n2)c1,test_scaffolds
Cc1cccc2cc(C(=O)N(C)Cc3n[nH]c4c3CCCC4)n(C)c12,test_scaffolds
Cc1ccn(CCCNc2cc(C(C)C)ncn2)n1,test_scaffolds
Cn1ccc2ccc(C(=O)NCCOc3cccc4cccnc34)cc21,test_scaffolds
COC(=O)N1CCCCC1C(=O)N(C)Cc1noc(C(C)C)n1,test_scaffolds
O=C1NCCCc2[nH]c(-c3cc4ccccc4[nH]3)nc21,test_scaffolds
CCc1noc(-c2oc3cc(OC)ccc3c2C)n1,test_scaffolds
COc1cccc2c1OCC(C(=O)N(Cc1nccs1)C1CC1)C2,test_scaffolds
CCCn1cnnc1CNC(=O)C1COc2c(cccc2OC)C1,test_scaffolds
CN(C)C(C(=O)NCc1cc(C(C)(C)C)n[nH]1)c1ccc(F)cc1,test_scaffolds
CSc1ncc(CNC(=O)C2CCN(C(=O)C3CC3)CC2)n1C,test_scaffolds
Cc1n[nH]c(C)c1CCN(C)C(=O)c1ccc(-c2cc[nH]n2)cc1,test_scaffolds
CC(C)c1nc(Cc2cccc3ccccc23)n(CCO)n1,test_scaffolds
CCc1cnc(N)nc1N1CCC2(O)CCN(C(C)=O)CC2C1,test_scaffolds
CCN1CC(C(=O)N2CC(OCc3ccccc3C)C2)CC1=O,test_scaffolds
O=c1c2cccn2cnn1CCCOc1ccc(F)cc1,test_scaffolds
CCN1CC(C(=O)N2CC(OCc3ccccc3F)C2)CC1=O,test_scaffolds
CCc1cnc(NCC2CCN(C(C)=O)CC2)nc1,test_scaffolds
Cc1ccnc(NCCCc2nc(C)c(C)s2)n1,test_scaffolds
CCCn1nc(C)c(CNC(=O)C(c2ccc(C)cc2)N(C)C)c1C,test_scaffolds
COCCc1noc(-c2c[nH]nc2-c2cccc(OC)c2)n1,test_scaffolds
CN(C)C(C(=O)NCCCC1CCCC1)c1ccccc1F,test_scaffolds
CN(C)C(=O)N1CCCC(C(=O)NCCNC(=O)c2cccnc2)C1,test_scaffolds
CCc1cc(NC2CC3C(=O)N(C)CC(=O)N3C2)ncn1,test_scaffolds
CN(C)C(C(=O)NCc1ccc(CO)cc1)c1ccc(F)cc1,test_scaffolds
CN(Cc1nccs1)C(=O)C(c1cccc(F)c1)N(C)C,test_scaffolds
CC(C)CC1CN(c2cc(C(C)C)ncn2)CCO1,test_scaffolds
Cc1nc2cc(CC(=O)N3CCC4(CC3)OCCCC4O)ccc2[nH]1,test_scaffolds
CCc1nnc(CNC(=O)c2cc(Cl)c(C)c(Cl)c2)s1,test_scaffolds
Cc1nc(NCCc2nccc(-c3ccccc3)n2)c2cccnc2n1,test_scaffolds
COc1ccnc(N2CCN(c3nnc(C)o3)CC2)n1,test_scaffolds
CNC(=O)c1nc(Cn2ncc(N3CCCCC3)cc2=O)no1,test_scaffolds
O=C(NCC1CCOc2ccccc2C1)c1ccn2nnnc2c1,test_scaffolds
CN(CCc1cnn(C)c1)C(=O)c1cccc(S(N)(=O)=O)c1,test_scaffolds
CCOCC(O)CN1CCN(C(=O)c2c(C)nsc2NC)CC1,test_scaffolds
O=C(NC1CCc2ccccc21)C1CCCCN1C(=O)C1CCCO1,test_scaffolds
CCN(C)c1ccccc1CNC(=O)Cc1ccccc1O,test_scaffolds
CCC(C)n1nccc1NC(=O)CN1C(=O)CCCc2sccc21,test_scaffolds
Cc1nc(-c2ccc(C(=O)Nc3cccc(-n4cnnc4)c3)cc2)no1,test_scaffolds
CCCCn1nccc1NC(=O)CN1C(=O)CCCc2sccc21,test_scaffolds
O=C(Cc1ccc(F)cc1)Nc1n[nH]c2cccc(F)c12,test_scaffolds
O=C1CC(c2ccccc2)N(Cc2ccc3c(c2)OCCO3)CCN1,test_scaffolds
CN(CC1CCCC1)C(=O)C1CCCN1C(=O)c1ccccc1O,test_scaffolds
COc1ccc(N(C)C(=O)CN2CCc3ccccc32)cn1,test_scaffolds
COCC(=O)N1CCCC(C(=O)NCc2ccc(F)cc2Cl)C1,test_scaffolds
O=c1cc(N2CCCCC2)cnn1CC1COCCO1,test_scaffolds
COc1nc(C)cc(C)c1-c1nc2c([nH]1)CCCNC2=O,test_scaffolds
COC(=O)CC1Oc2ccccc2N(Cc2nccs2)C1=O,test_scaffolds
CN(CCNc1nnc(C2CC2)o1)S(C)(=O)=O,test_scaffolds
Cc1ncsc1CCN(C)C(=O)c1ccc(-c2cc[nH]n2)cc1,test_scaffolds
NS(=O)(=O)c1ccc(F)c(C(=O)NCCc2cccnc2)c1,test_scaffolds
CC(C)c1ccnc(NC2COCC2N2CCCC2)n1,test_scaffolds
CN(CCC1CCOCC1)C(=O)C1CC(=O)N(Cc2cccnc2)C1,test_scaffolds
Cn1c(C2CCCN2C(=O)CNC(N)=O)nc2ccccc21,test_scaffolds
CC(C)c1cc(-c2nc(-c3cn4ccccc4n3)no2)no1,test_scaffolds
CC(=O)c1cnc(NCc2csc(-c3ncccn3)n2)nc1C,test_scaffolds
Cc1n[nH]c(C)c1CCCNC(=O)c1cnc(-c2ccncc2)nc1,test_scaffolds
COCC1(NC(=O)C(c2cccc(F)c2)N(C)C)CCCC1,test_scaffolds
CN(C)C(C(=O)NCc1nc2ccccc2n1C)c1ccccc1F,test_scaffolds
Cc1ccc(CNC(=O)c2coc(CN3CCOCC3)c2)o1,test_scaffolds
CN(Cc1cccc(O)c1)C(=O)C(c1ccccc1F)N(C)C,test_scaffolds
Cc1ccccc1C(C(=O)NCc1ccc(O)cc1)N(C)C,test_scaffolds
CCC(C(=O)NC1CCCC1)n1c(C)cc(C(F)(F)F)cc1=O,test_scaffolds
Cc1cnc(NCc2c(C)ccc3ncccc23)nc1,test_scaffolds
CCN1CC(C(=O)NCCS(=O)(=O)c2ccc(F)cc2)CC1=O,test_scaffolds
Cn1c(=O)c(C(=O)N2CCCC3(CCOC3)C2)nc2ccccc21,test_scaffolds
O=C1NCCCc2[nH]c(-c3cccc(N4CCCC4)c3)nc21,test_scaffolds
Cc1c[nH]c(C(=O)N2CC3CCC2CN(C(=O)c2ccncc2)C3)n1,test_scaffolds
Cc1n[nH]c(C)c1CNC(=O)C(c1ccccc1F)N(C)C,test_scaffolds
O=c1c2ccccc2cnn1CCCc1cccnc1,test_scaffolds
CC(Nc1nnc(C2CCC2)o1)c1ccc(F)cc1,test_scaffolds
CCCN1CC(Nc2nnc(C(C)(C)C)o2)CC1=O,test_scaffolds
COc1ccc2c(=O)n(CC(=O)NCC3CCCO3)ccc2c1OC,test_scaffolds
CCc1ncc(C(=O)NCCc2nc(C)cc(=O)[nH]2)cn1,test_scaffolds
COc1ccc(-c2cn(Cc3n[nH]c4c3CCCCC4)nn2)cn1,test_scaffolds
c1csc(Cc2nc(CNc3nnc(C4CC4)o3)no2)c1,test_scaffolds
CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)C(c1ccccc1F)N(C)C,test_scaffolds
CN(C)c1nc(NCc2ccc(S(N)(=O)=O)cc2)ncc1F,test_scaffolds
COC(=O)N1CCCCC1C(=O)N1CCC(CCn2cccn2)CC1,test_scaffolds
COCc1cc(CNC(=O)c2coc(CN3CCOCC3)c2)n[nH]1,test_scaffolds
Cc1cc(C2CCCN2C(=O)c2cnc(-c3ccncc3)nc2)on1,test_scaffolds
CC(C)(C)c1oc(C(N)=O)cc1Cn1ccc2ncccc2c1=O,test_scaffolds
Cc1cc(C)cc(-n2nc(C)cc2NC(=O)c2cc(C3CC3)[nH]n2)c1,test_scaffolds
Cc1ccccc1NC(=O)c1ccnc2ccccc12,test_scaffolds
COc1nccc(N2CCCC3(CCOC3)C2)c1C#N,test_scaffolds
Cc1cc(C)c2c(NC3CCCc4sc(C)nc43)ncnc2n1,test_scaffolds
CC(C)(C)n1ccc(C(=O)N2CCCN(c3ccc(F)cc3)CC2)c1,test_scaffolds
CN(CCCNC(=O)C1CC2C=CC1C2)C(=O)C1CCC1,test_scaffolds
CCc1nc(COC(=O)C2CCCN(C(=O)C(C)C)C2)cs1,test_scaffolds
CC(NC(=O)NCCCc1ccccc1Cl)c1nncn1C,test_scaffolds
CSc1ccsc1C(=O)NCC(O)COc1cccc(F)c1,test_scaffolds
COCCN(C)C(=O)C1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1,test_scaffolds
Cc1cc(NC(=O)NC2CCCNC2=O)n(C)n1,test_scaffolds
Cc1ccc(C)n1C1CCN(C(=O)C(C)NC(=O)c2ccco2)CC1,test_scaffolds
COc1cc(C2(C(=O)N3CC4CCC3C4)CC2)ccc1C,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2nnnn2C)CC1,test_scaffolds
Cc1csc(C2CCCCN2c2ncnc3sc(C)c(C)c23)n1,test_scaffolds
Cc1nc(C2CN(c3nc4ccccc4s3)CCO2)no1,test_scaffolds
Cc1nnc(CSc2nnnn2-c2ccc(Cl)cc2)n1C,test_scaffolds
CCn1cnnc1C1CCCN(c2ncnc3sc(C)c(C)c23)C1,test_scaffolds
O=C(Cc1ccccc1O)Nc1cccc(C#Cc2ccccn2)c1,test_scaffolds
Cc1nc(-c2cccnc2)[nH]c(=O)c1CCC(=O)NC1(C)CCCC1,test_scaffolds
CCCc1cc(C(=O)N2CCCCC2CC(N)=O)[nH]n1,test_scaffolds
CCOc1cccc2c1CCC2NC(=O)NC(C)c1csc(C)n1,test_scaffolds
O=C(COCC1CCCO1)NC1CC1c1ccc(Cl)cc1,test_scaffolds
COc1ccccc1S(=O)CC(=O)NC1CCCCNC1=O,test_scaffolds
CNC(=O)c1ccc(CN2Cc3ccccc3CC2C(=O)OC)cc1,test_scaffolds
O=c1c2ccoc2ccn1Cc1noc(-c2ccsc2)n1,test_scaffolds
CCc1nc(Cn2cccc(C(=O)N(C)C(C)C3CC3)c2=O)no1,test_scaffolds
COCC(=O)Nc1ccc2nc(NC(=O)COC)ccc2c1,test_scaffolds
N#Cc1nc(NCCCN2CCCCC2=O)ccc1Cl,test_scaffolds
CCN(Cc1ccc(C#N)cc1F)c1ncccn1,test_scaffolds
N#Cc1cnn(CCOC(=O)c2cc3c(s2)CCCC3)c1N,test_scaffolds
O=S(=O)(NC1CC1)c1ccc(-c2nc(C3CCCC3)no2)o1,test_scaffolds
Cc1cc(C)n(Cc2nc(-c3ccc(S(C)(=O)=O)cc3)no2)n1,test_scaffolds
Cc1cc(C)n(Cc2nc(C3(NC(=O)OC(C)(C)C)CCC3)no2)n1,test_scaffolds
N#Cc1cccc(OCC(=O)NCC(O)c2ccc3ccccc3c2)c1,test_scaffolds
Cc1nc(N(C)C)sc1CCNC(=O)c1ccc2[nH]cnc2c1,test_scaffolds
O=C(Cn1ccc2occc2c1=O)Nc1ccccc1C(F)(F)F,test_scaffolds
N#Cc1cnn(-c2cccc(C(=O)N3CCCC3C3CCCC3)c2)c1N,test_scaffolds
CC(C)c1ocnc1C(=O)N1CCC2(CC1)OCCO2,test_scaffolds
CCC(=O)N1CCN(c2ccc3c(Cl)ccnc3c2F)CC1,test_scaffolds
CNC(=O)c1ccc(CN(C)c2ccc(C#N)c(Cl)c2)o1,test_scaffolds
c1cc2nnnn2nc1N1CCCC2(CCCCC2)C1,test_scaffolds
CCNC(=O)C1CCN(C(=O)C2(N(C)C)CCc3ccccc32)CC1,test_scaffolds
Cc1cccc(CC(=O)NCc2nc3cc(F)ccc3n2C)c1,test_scaffolds
O=C(CCCNC(=O)c1cc(F)c(F)c(F)c1)Nc1cn[nH]c1,test_scaffolds
N#CCc1cccc(C(=O)NCCCC(=O)Nc2cn[nH]c2)c1,test_scaffolds
O=C(NCc1nc[nH]n1)c1cc(-c2ccccc2)ccc1Cl,test_scaffolds
CC(c1ccccc1F)N1CCN(C(=O)CNS(C)(=O)=O)CC1,test_scaffolds
O=C(C1CCC1)N1CCCC1c1nc(Cc2ccc(F)cc2)no1,test_scaffolds
C=CCN(CC=C)C(=O)Cn1ccc(-c2ccco2)n1,test_scaffolds
CCOC(=O)c1ccoc1CNc1cc(NC(C)=O)ccc1Cl,test_scaffolds
CCOC(=O)c1ccoc1CNc1cc(C(=O)NC)ccc1Cl,test_scaffolds
Cc1cccc(N(CC(=O)N2CCCCC2)Cc2ccno2)c1,test_scaffolds
O=c1[nH]c2ccccc2cc1CN1CCc2cncnc2C1,test_scaffolds
CCc1nnc(C(C)N2CCc3cncnc3C2)o1,test_scaffolds
C=CCN(CC(=O)NC1CCOCC1)c1nc2c(s1)CCCC2,test_scaffolds
Cc1ccc(NC2CCN(C(=O)c3nccnc3N)CC2)cc1,test_scaffolds
Cn1cc(NC(=O)NCC2CC2c2ccccc2)cn1,test_scaffolds
COC1CCCC1OC(=O)c1cnc2c(cnn2C(C)C2CC2)c1,test_scaffolds
c1ccc(-n2c(Sc3ccc4nccnc4n3)nnc2C2CC2)cc1,test_scaffolds
CCCc1noc(CNc2ccc(N3CCCC3=O)c(F)c2)n1,test_scaffolds
O=C(CNc1ccc(N2CCCC2=O)c(F)c1)NCc1cccs1,test_scaffolds
NS(=O)(=O)C1CCN(C(=O)NCc2ccc3c(c2)OCO3)C1,test_scaffolds
CCCCNC(=O)N1CCN(C2CC2)C(C#N)C1,test_scaffolds
COc1c(C(=O)NCCCOc2ccccc2F)c(C)nn1C,test_scaffolds
NC(=O)c1csc(C(=O)NC2(c3ccccc3)CCOCC2)c1,test_scaffolds
CCc1cccc2c1N(CC(=O)Nc1nncs1)CC2,test_scaffolds
C#CCNC(=O)c1ccc(NCc2ccccc2Cn2cncn2)nc1,test_scaffolds
CCNC(=O)c1ccc(NCc2ccccc2Cn2cncn2)nc1,test_scaffolds
C=CCNC(=O)c1ccc(N(C)Cc2csc(CC)n2)nc1,test_scaffolds
CCC(CNc1ccc(C(=O)N(C)C)cn1)Oc1ccccc1,test_scaffolds
CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCc2cncnc2C1,test_scaffolds
O=C(c1ccnc(SCC(F)(F)F)c1)N1CCc2[nH]ncc2C1,test_scaffolds
CCc1noc(CN(C)C(=O)C2CC(=O)N(C)C2c2ccccc2)n1,test_scaffolds
NC(=O)c1csc(C(=O)NCCSc2ccc(F)cc2)c1,test_scaffolds
N#Cc1nccnc1N1CCN(C(c2ccccc2)C(F)(F)F)CC1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)c3ccn(C(C)C)n3)cc2)oc1C,test_scaffolds
CNC(=O)C1(NC(=O)CCCc2ccccn2)CCCC1,test_scaffolds
COc1cc2nc(C)sc2cc1NC(=O)c1ccn(C(C)C)n1,test_scaffolds
CCCC(C)C(=O)NC(c1ccccc1)c1nnc(C)n1C,test_scaffolds
CCCC(C)C(=O)N1CCCCC1c1nc(-c2ncccn2)no1,test_scaffolds
CC(NC(=O)c1cccn1Cc1cccnc1)c1nc2ccccc2[nH]1,test_scaffolds
O=C(NCCc1nccn1C(F)F)C1CC1c1ccc(F)cc1F,test_scaffolds
CSc1ccc(N2CCCN(C(=O)c3cccc(C)c3)CC2)nn1,test_scaffolds
CC(C)NC(=O)N1CCN(CCN2CCOC2=O)CC1,test_scaffolds
CNC(=O)COc1cccc(NC(=O)c2coc3ccccc23)c1,test_scaffolds
CN(C(=O)CCNC(=O)C1COc2ccccc21)c1ccccc1,test_scaffolds
CN(C)C(=O)c1ccc(NC(=O)c2coc3ccccc23)cc1Cl,test_scaffolds
Cc1nnc(C(NC(=O)C2COc3ccccc32)c2ccccc2)n1C,test_scaffolds
CC1CN(CCNC(=O)C2COc3ccccc32)CC(C)O1,test_scaffolds
CC(NC(=O)C1COc2ccccc21)C(=O)N1CCCCC1,test_scaffolds
N#Cc1cnc(SCCc2ncc(-c3ccccc3)o2)nc1N,test_scaffolds
COc1cc(C)sc1C(=O)NCCC(=O)N(C)c1ccccc1,test_scaffolds
CCN(Cc1cccc2c1OCO2)C(=O)C1CC1c1ccco1,test_scaffolds
N#Cc1nccnc1Sc1nc2ccccc2n1C(F)F,test_scaffolds
Cn1c(Sc2nccnc2C#N)nc2cc(Cl)ccc21,test_scaffolds
CCOc1ccc(C#N)cc1NC(=O)NC(C)c1c(C)noc1C,test_scaffolds
O=C(NCCc1ccn(-c2ccccc2)n1)c1ncoc1-c1ccco1,test_scaffolds
CCn1cc(C(=O)Nc2nc3c(COC)cccc3s2)cn1,test_scaffolds
CC1CCCCCN1C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1,test_scaffolds
CCCOc1nc(C(=O)N2CCc3[nH]ncc3C2)cc2ccccc12,test_scaffolds
Cc1ccc(C(c2ccccn2)N(C)C(=O)c2nccnc2N)cc1,test_scaffolds
CCN(Cc1ccc2ccccc2n1)C(=O)c1nccnc1N,test_scaffolds
O=C(CN1CCOC2CCCC21)NCCCOc1ccccc1F,test_scaffolds
Cn1cc(CCOC(=O)c2csc(Cc3ccccc3)n2)cn1,test_scaffolds
Cc1cc(C(N)=O)ccc1NC(=O)CC1OCCc2ccccc21,test_scaffolds
COc1cc(C)cc2c1OCCC2NC(=O)CCc1cn(C)nc1C,test_scaffolds
CC(=O)N1CCN(C2CCCN(c3ccccc3)C2=O)CC1,test_scaffolds
O=C1C(N2CCN(CCO)CC2)CCCN1c1ccccc1,test_scaffolds
Cc1cc(NC(=O)NCc2nc(-c3ccc(Cl)cc3)no2)no1,test_scaffolds
Cc1cc(NC(=O)NCc2nc(-c3ccc(Cl)cc3)no2)on1,test_scaffolds
COc1ccc(C(CO)Nc2ncc(Br)cn2)cc1,test_scaffolds
N#Cc1cccnc1NC1CCN(c2ccccc2OC(F)F)C1=O,test_scaffolds
CN(CCOc1cccc(C#N)c1)C(=O)c1cccc(-n2cccn2)c1,test_scaffolds
Cc1ccc(C2COCCN2C(=O)C2CC=CCC2)o1,test_scaffolds
CC(CC(=O)Nc1ccc(C(=O)N(C)C)c(Cl)c1)n1cccc1,test_scaffolds
COC(=O)c1cc(NC(=O)CC(C)n2cccc2)cc(C)c1C,test_scaffolds
CC(CC(=O)Nc1ccc(OCC(=O)N(C)C)cc1F)n1cccc1,test_scaffolds
CN1CCN(C(=O)CCNC(=O)c2cccc(-n3cccn3)c2)CC1,test_scaffolds
Cn1cc(NC(=O)c2cccc(-n3cccn3)c2)cc1C(N)=O,test_scaffolds
COc1ccc(CSc2cccs2)cc1S(C)(=O)=O,test_scaffolds
Cc1cc(F)ccc1N1CCCC(Nc2ncccn2)C1=O,test_scaffolds
COC(=O)c1ccc(NC(=O)c2cccc(-n3ccnc3)c2)c(C)c1,test_scaffolds
CCN(C(=O)c1cnc2c(cnn2C(C)C2CC2)c1)c1ccncc1,test_scaffolds
O=C(Nc1nncn1Cc1ccccc1)c1ncoc1-c1ccco1,test_scaffolds
Cc1cc(Sc2nccn2C)ccc1NC(=O)Cc1cccnc1,test_scaffolds
O=C(c1n[nH]c2c1CCC2)N1CC=C(c2cccs2)CC1,test_scaffolds
CC(C)(C)n1ncc2c(=O)[nH]c(N3CC(O)C3)nc21,test_scaffolds
Cn1cc(N2CCC(Nc3ccc4nccnc4n3)C2=O)cn1,test_scaffolds
CCN(CCC(F)(F)F)S(=O)(=O)Cc1cccc2cccnc12,test_scaffolds
CCN(CCC#N)S(=O)(=O)Cc1cccc2cccnc12,test_scaffolds
CCc1ccc(C2CCCN2C(=O)NCCC(=O)N2CCCCC2)o1,test_scaffolds
Cn1cc(CCOC(=O)c2csc(Cc3ccccc3F)n2)cn1,test_scaffolds
N#Cc1c2n(c(=O)n(C3CCN(CC(F)(F)F)C3=O)c1=O)CCC2,test_scaffolds
CCc1nc(C)ncc1C(=O)Nc1ccc(C(=O)N(C)C)c(Cl)c1,test_scaffolds
N#CCCCn1ccc(NC(=O)Cc2cccs2)n1,test_scaffolds
COc1ccccc1N1CCCC(Nc2ncccn2)C1=O,test_scaffolds
Cn1cc(NC(=O)C2CSc3ccccc32)cc1C(N)=O,test_scaffolds
O=C(Nc1ccccc1SCc1ccsc1)N1CCCC1CO,test_scaffolds
Cc1nc(-c2ccccc2NC(=O)N2CCCC2CO)no1,test_scaffolds
O=C(CCn1cnc2sccc2c1=O)Nc1ccsc1,test_scaffolds
O=C(N1CC2CCC1C2)C1(c2ccccc2F)CC1,test_scaffolds
O=C(NCCCCc1nccs1)c1ccc(Cl)cn1,test_scaffolds
O=C(CN1CCN(C(=O)CC2OCCc3ccccc32)CC1)C1CC1,test_scaffolds
O=C(Nc1cnccc1-n1ccnc1)c1cccc(-n2cccn2)c1,test_scaffolds
O=C(Cc1cccs1)NCCC(O)(c1ccccc1)C(F)(F)F,test_scaffolds
CNC(=O)COc1ccc(CNc2cc(C#N)c3ccccc3n2)cc1,test_scaffolds
COCCNC(=O)CCNc1cc(C#N)c2ccccc2n1,test_scaffolds
Cc1ccnc(NCc2ccc(N3CCCCC3=O)cc2)n1,test_scaffolds
Cc1ccnc(NCc2ccc(OCC(N)=O)cc2)n1,test_scaffolds
COCc1ccc(CNc2nccc(C)n2)cc1F,test_scaffolds
c1ccc2oc(-c3nnn(Cc4nc(C5CC5)no4)n3)cc2c1,test_scaffolds
Cc1nc(-c2ccccc2C)n(Cc2nc(C3CC3)no2)n1,test_scaffolds
CN(C1CC1)S(=O)(=O)N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1cccc(Cl)c1OCC(=O)Nc1cccc(-n2cnnc2)c1,test_scaffolds
FC(F)Oc1ccccc1OCc1nccn1CC(F)(F)F,test_scaffolds
Cc1ccc(-c2nc(CCNS(=O)(=O)c3c[nH]cn3)cs2)cc1,test_scaffolds
NC(=O)C1CCN(C(=O)Nc2ccc3c(c2)OCCO3)CC1,test_scaffolds
CCOC(C)c1nc(CSc2nccn2C(C)(C)C)cs1,test_scaffolds
C#CCOC1CCN(c2nc3ccccc3cc2CO)CC1,test_scaffolds
Cc1cc(C)n(CC(=O)Nc2ccc(OC3CCOCC3)c(C)c2)n1,test_scaffolds
CN1C(=O)CCN(S(C)(=O)=O)c2ccccc21,test_scaffolds
COCc1cc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)ccc1F,test_scaffolds
O=C(c1cc(N2CCNC2=O)ccc1F)N1CCC(c2ccco2)C1,test_scaffolds
COc1ccc(N(CCc2ccccc2)C(=O)c2cnn(C)c2)cc1,test_scaffolds
Cc1ncsc1CCN1CCN(C(=O)CCc2ccccc2)CC1,test_scaffolds
CCNC(=O)NC1CN(CCc2scnc2C)CC1OC,test_scaffolds
N#CCCC(C#N)CN1CCN(C(=O)Oc2ccccc2)CC1,test_scaffolds
CN(Cc1ccsc1)C(=O)c1ccccc1OCc1cccnc1,test_scaffolds
O=C(CCNC(=O)c1cnc(-c2ccoc2)s1)Nc1ccncc1,test_scaffolds
O=C(CCCc1nc(C2CC2)no1)Nc1ccnn1C1CCCC1,test_scaffolds
O=C(CNC(=O)c1ccccn1)NC(c1cc2ccccc2o1)C1CC1,test_scaffolds
Brc1ccc(NCc2ccccc2Cn2cncn2)nc1,test_scaffolds
Cc1cc(N2CCn3c(nnc3C(F)(F)F)C2)nc(C2CC2)n1,test_scaffolds
CCCS(=O)(=O)N(Cc1ccc(O)cc1)C1CCCCC1,test_scaffolds
COc1cccc2cc(CNC(=O)NCC(O)c3ccsc3)oc12,test_scaffolds
C=C(C)CN(CC)C(=O)Nc1ccc(OC2CCOC2)cc1,test_scaffolds
Cn1nccc1C(=O)NC(COCc1ccccc1)c1ccccc1,test_scaffolds
N#Cc1nnc2ccccc2c1NCc1coc(-c2cccs2)n1,test_scaffolds
O=C(NC1CCN(c2cc(-n3ccnc3)ncn2)CC1)c1ccncc1,test_scaffolds
O=C(NCC1CCCCC1OCC(F)(F)F)c1n[nH]c(=O)[nH]1,test_scaffolds
Cc1ccc2cccc(C(=O)N(CC(N)=O)C(C)C)c2n1,test_scaffolds
COC1CCCN(C(=O)C2CN(Cc3ccccc3)CCO2)C1,test_scaffolds
Cc1ccc2cccc(C(=O)NC(C)C(C)n3cncn3)c2n1,test_scaffolds
Cn1ccnc1C(=O)N1CCCN(CC(F)(F)F)CC1,test_scaffolds
CC(NC(=O)Nc1cccnc1)C1CN(Cc2ccccc2)CCO1,test_scaffolds
CCc1cc(CNC(=O)NC2COc3c2ccc(C)c3C)on1,test_scaffolds
CC(C)C(NC(=O)NC1C2CCOC2C1(C)C)c1ccncc1,test_scaffolds
CC(C)c1nc(C(=O)NCCNc2ncnc3ccccc23)c[nH]1,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)Cc2cn3ccsc3n2)n1,test_scaffolds
Cc1nc(CC(=O)Nc2cccc(C(=O)N(C)C)n2)cs1,test_scaffolds
Cc1nccn1Cc1ccc(NC(=O)Cc2ccn[nH]2)cc1,test_scaffolds
O=C(OCc1ccccn1)c1ccnc(OCC(F)(F)F)c1,test_scaffolds
CCC(C)c1cc(C(=O)Nc2c(N(C)C)ccnc2OC)on1,test_scaffolds
CC(C)C(=O)Nc1ccc(Cl)c(C(=O)N(C)CCn2cccn2)c1,test_scaffolds
O=C(c1ccnc(OCC(F)(F)F)c1)N1CCc2[nH]ncc2C1,test_scaffolds
C#CCN1CCN(C(=O)c2ccnc(OCC(F)(F)F)c2)CC1,test_scaffolds
COc1ccc(CC(C)N(C)Cc2ccncc2)cc1,test_scaffolds
Cc1cnc(C2CCCN(Cc3ccncc3)C2)s1,test_scaffolds
COC(=O)c1ccc(C(=O)OCc2ncc(C)o2)cc1,test_scaffolds
CCn1ccc(=O)nc1SCc1nnc(-c2ccc(C#N)cc2)o1,test_scaffolds
O=C(NCc1cscn1)c1cccn1-c1ccc2c(c1)OCCO2,test_scaffolds
O=C(Nc1ncnc2ccsc12)C1CC1c1ccco1,test_scaffolds
Cc1cc(NC(=O)c2cnc3c(cnn3Cc3ccccc3)c2)ncn1,test_scaffolds
CC(=O)N1CCCN(C(=O)C2CCCOC2)c2ccccc21,test_scaffolds
O=C(CCn1ccnc1)NC1(c2cccc(C(F)(F)F)c2)CCC1,test_scaffolds
CN(C)C(=O)c1cccn1-c1ccc2c(c1)OCCO2,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)NC(C)CCC2CCCO2)cc1,test_scaffolds
CN(Cc1cccnc1)C(=O)CNC(=O)c1cc2cccc(F)c2o1,test_scaffolds
Cc1cccc(C)c1NCC(=O)NCC(=O)N(C)Cc1cccnc1,test_scaffolds
CN(Cc1cccnc1)C(=O)CNC(=O)c1cc(C(C)(C)C)on1,test_scaffolds
O=C(NC1CCCOC1)c1ccc(OCc2ccccn2)cc1,test_scaffolds
CC(C#N)CNC(=O)c1cccn1-c1ccc2c(c1)OCCO2,test_scaffolds
CNC(=O)c1cccc(C(=O)N2CCCC2c2ccc(F)c(F)c2)c1,test_scaffolds
CCC(CC)C(C(=O)N(C)C1CCN(C)C1=O)N1CCOCC1,test_scaffolds
CC1CN(C)c2ccccc2N(C(=O)c2csnn2)C1,test_scaffolds
CC1CC1C(=O)N1CCN(C(=O)CCCc2nc(C3CC3)no2)CC1,test_scaffolds
O=C(Cc1cn2ccsc2n1)N1CCC1c1ccc(Cl)cc1,test_scaffolds
CN1CCOC(CN(C(=O)CCc2cnn(C)c2)c2nccs2)C1,test_scaffolds
CC(c1cccc(F)c1)N1CCC(N(C)Cc2noc(C3CC3)n2)C1,test_scaffolds
CN(Cc1noc(C2CC2)n1)C1CCN(Cc2ccc(F)c(F)c2)C1,test_scaffolds
CCc1n[nH]c(C2CN(CC(=O)N(C)c3nccs3)CCO2)n1,test_scaffolds
O=C1CN(C(=O)c2ccccn2)c2ccncc2N1,test_scaffolds
Cc1nc(C)c(CN2CCCC(c3cc(C(N)=O)[nH]n3)C2)s1,test_scaffolds
Cc1ncc(CN2CCCC(c3cc(C(N)=O)[nH]n3)C2)s1,test_scaffolds
Cc1cc(=O)c(C(=O)N2CCn3cccc3C2c2ccccc2)c[nH]1,test_scaffolds
CC1(CO)CCCC1Nc1cc(C(N)=O)c2ccccc2n1,test_scaffolds
COc1cc(CNc2nc(C)ns2)cc(OC)c1OC,test_scaffolds
Cc1noc(-c2cccnc2N2CCCN(c3ncccn3)CC2)n1,test_scaffolds
O=C1CCCN1c1ccc(NCc2nccn2CC(F)(F)F)cc1,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1Cc1nnnn1C1CC1,test_scaffolds
Cc1cccc(C2CCCN2S(=O)(=O)C2CCOCC2)c1C,test_scaffolds
CC(CNS(=O)(=O)C1CCOCC1)Cc1cccs1,test_scaffolds
CC1CC(c2cccc(F)c2)N(S(=O)(=O)C2CCOCC2)C1,test_scaffolds
CCOCCCn1c(=O)c2c(C(F)(F)F)cc(C)nc2n1C,test_scaffolds
COCCCCCn1c(=O)c2c(C(F)(F)F)cc(C)nc2n1C,test_scaffolds
COC(=O)c1ccoc1Cn1c(C)c(C)sc1=O,test_scaffolds
CCOc1ccccc1-c1noc(Cn2cccn2)n1,test_scaffolds
O=c1c2ncccc2cnn1Cc1nnc(-c2cccc(F)c2)o1,test_scaffolds
NS(=O)(=O)Cc1ccc(CNc2ccc3ccc(F)cc3n2)cc1,test_scaffolds
Cn1ccnc(Sc2ccc(C(F)(F)F)cn2)c1=O,test_scaffolds
Cc1nsc(NCc2ccc(S(=O)(=O)N(C)C)s2)n1,test_scaffolds
Cn1ccnc(Sc2ncc(-c3ccc(Cl)cc3)o2)c1=O,test_scaffolds
CN(Cc1ccncc1)c1ccc(S(N)(=O)=O)c2cccnc12,test_scaffolds
Cc1nsc(NCc2cccc(S(=O)(=O)NC(C)C)c2)n1,test_scaffolds
CNC(=O)c1cccc(NCc2cn(-c3ccc(F)cc3)nc2C)n1,test_scaffolds
CNC(=O)c1cccnc1NCc1cn(-c2ccc(F)cc2)nc1C,test_scaffolds
CNC(=O)COc1ccc(CNc2nc(C)ns2)cc1,test_scaffolds
Brc1cncc(NCC2CCOC2)c1,test_scaffolds
Cc1cc(C)n(CC(C)Nc2ccccc2S(C)(=O)=O)n1,test_scaffolds
CNC(=O)c1cccc(N2CCC(C(=O)NC3CCCCC3)CC2)n1,test_scaffolds
N#Cc1cc(S(N)(=O)=O)ccc1N1CCC(c2ccccc2)C1,test_scaffolds
Cc1noc(-c2cccnc2N2CCCC(C3OCCO3)C2)n1,test_scaffolds
CCc1nc(CCNc2ccc(S(N)(=O)=O)cc2C#N)cs1,test_scaffolds
COc1cccc(-c2noc(N3CCCC(CCC(N)=O)C3)n2)c1,test_scaffolds
Cn1ccnc(NCc2cccc(NC(=O)Nc3ccccc3)c2)c1=O,test_scaffolds
CNC(=O)c1ccc(CN(C)c2ccc(F)cc2C#N)o1,test_scaffolds
O=c1[nH]c(NCc2nncn2C2CC2)nc2c1cnn2-c1ccccc1,test_scaffolds
Cc1noc(-c2cccnc2N2CCCC(C(=O)N3CCCC3)C2)n1,test_scaffolds
COc1ccccc1N1CCCC(Nc2nc(C)ns2)C1=O,test_scaffolds
c1ccc(C(Cn2cncn2)Nc2cc(-n3ccnc3)ncn2)cc1,test_scaffolds
CCn1nc(C)c(Nc2ccc3nccnc3n2)c1C,test_scaffolds
CCCn1cc(Nc2ccc3nccnc3n2)cn1,test_scaffolds
CC(C)Cn1cc(Nc2ccc3nccnc3n2)cn1,test_scaffolds
C=CCn1c(SCCn2cc(C#N)cn2)nc2ccsc2c1=O,test_scaffolds
O=c1c2ncccc2cnn1Cc1nnc(-c2ccccc2F)o1,test_scaffolds
CC(C)c1nn(C)c2sc(C(=O)N(C)C)cc12,test_scaffolds
O=C(Nc1nc[nH]n1)c1ccc(F)c(COc2ccc(F)cc2)c1,test_scaffolds
COc1ccc(C(C#N)NC(=O)Cc2cc(F)ccc2F)c(OC)c1,test_scaffolds
CCC(NC(=O)c1c[nH]nc1-c1ccccc1)c1cnn(CC)c1,test_scaffolds
COCc1cc(C(=O)NC(c2ccco2)C(C)(C)C)no1,test_scaffolds
C=CCOCCCC(=O)NC1CSc2ccccc21,test_scaffolds
C#CCNC(=O)N(C)C(C)c1cccc(-c2ccncc2)c1,test_scaffolds
COc1ccc(C(=O)NCC(CO)Cc2cc(F)ccc2F)cc1,test_scaffolds
Cc1sc(CCCO)nc1-c1ccc(Cl)cc1,test_scaffolds
CCC(NC(=O)Nc1ccccc1Cn1cccn1)c1ccncc1,test_scaffolds
CC(C)CC1COCCN1C(=O)Nc1ccccc1Cn1cccn1,test_scaffolds
CC(c1cccc(-c2ccncc2)c1)N(C)C(=O)Nc1cccnc1,test_scaffolds
CCOc1ccc(C#N)cc1NC(=O)Nc1c(C)nn(CC)c1C,test_scaffolds
Cc1nn(-c2ccc(C#N)cc2)c(NC(=O)N2CC3C(C2)C3(C)C)c1C,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(Oc3ccc(F)cc3F)nc2)cn1,test_scaffolds
CCNC(=O)Cn1ccc(NC(=O)NC2CCc3ccccc32)n1,test_scaffolds
CSc1c(Cl)cccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
CNC(=O)CNC(=O)Nc1nc(Cc2ccccc2)c(C)s1,test_scaffolds
Cc1sc(NC(=O)NCCO)nc1Cc1ccccc1,test_scaffolds
COc1cccc(-n2cnnc2SCC(O)c2ccc(C)cc2)c1,test_scaffolds
CCCc1n[nH]c(SCC2(O)CCC(C)CC2)n1,test_scaffolds
O=C(NCCCCOc1ccccc1)c1nccn2ccnc12,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)Nc2cc(C(N)=O)n(C)c2)cc1,test_scaffolds
O=C(c1nccn2ccnc12)N1CCC(c2cc3ccccc3[nH]2)CC1,test_scaffolds
Cc1nccn1Cc1cccc(NC(=O)C2COc3ccccc32)c1,test_scaffolds
Cc1[nH]ncc1C(=O)NCc1cc(F)ccc1-n1ccnc1C,test_scaffolds
Cn1ccc(Nc2ncc(C(F)(F)F)cc2Cl)n1,test_scaffolds
c1ccc(-c2nnc3n2CCN(c2nnnn2-c2ccccc2)C3)cc1,test_scaffolds
Cc1cnc(CNC(=O)NCc2ccccc2OC(C)C)s1,test_scaffolds
Cc1nc(CNC(=O)NCc2ccccc2OC(C)C)sc1C,test_scaffolds
CCC(CC)c1cc(NC(=O)c2ccc(-c3ccco3)[nH]c2=O)[nH]n1,test_scaffolds
Cc1nc(CNC(=O)NCc2cc(F)ccc2-n2ccnc2C)no1,test_scaffolds
Cc1cnc(CNC(=O)NC2CCCC2Oc2ccccc2)s1,test_scaffolds
O=C(NCc1cccc(-n2cncn2)c1)NCC(C1CC1)C1CC1,test_scaffolds
O=C(CNC(=O)c1ccco1)NC(c1ccc(F)cc1)C(F)(F)F,test_scaffolds
CC(=O)Nc1ccccc1CNC(=O)N1CCCC2CCCC21,test_scaffolds
Cc1ccc(NC(=O)NCc2c(C)c(C)n[nH]c2=O)s1,test_scaffolds
Cc1ccc(NC(=O)NCCn2ncc3ccccc3c2=O)s1,test_scaffolds
CC(C)C(=O)Nc1cc(C(=O)OCc2cnn(C)c2)c(F)cc1F,test_scaffolds
O=C(OCCOCC(F)(F)F)C1CC12CCOc1ccccc12,test_scaffolds
Cc1ccc(-c2ocnc2C(=O)OC(C)CCN2CCCC2=O)cc1,test_scaffolds
Cc1cc(C)nc(-n2cc(C(=O)OCc3ccoc3C)c(C)n2)n1,test_scaffolds
O=C(NC1CC1c1ccc2c(c1)OCCO2)c1ccncc1Cl,test_scaffolds
Cc1cnc(COC(=O)c2cc(F)c(F)cc2Cl)o1,test_scaffolds
COc1ccc2nc(C)cc(C(=O)OCCCNC(C)=O)c2c1,test_scaffolds
CN(C(=O)NCc1cccnc1-n1cncn1)C1CCC1,test_scaffolds
CCOC1CC(NC(=O)N(C)Cc2nnc3ccccn23)C12CCC2,test_scaffolds
O=S(=O)(Cc1ccccc1)NCC1(CCO)CCCC1,test_scaffolds
Cc1cc(CC(=O)NCCNC(=O)c2n[nH]c3ccccc23)no1,test_scaffolds
CCN(Cc1cccc2c1OCO2)C(=O)C(C)c1cccnc1,test_scaffolds
Cc1cc(=O)c(C(=O)N2CCC(c3ccccc3C)CC2)c[nH]1,test_scaffolds
CC1CN(C)c2ccccc2N(C(=O)c2c[nH]c(C(C)C)n2)C1,test_scaffolds
c1cnc2nc(Sc3nnc(C4CC4)s3)ccc2n1,test_scaffolds
Cc1ccc(C2OCCCC2NC(=O)NCc2ncnn2C)cc1,test_scaffolds
CC(C)c1cc(C(=O)N(C)C(c2cccnc2)C(C)C)nn1C,test_scaffolds
CC(C)c1cc(C(=O)NC(Cn2cccn2)c2ccccc2)n(C)n1,test_scaffolds
CCOc1cccc(NC(=O)c2cnc3sccn3c2=O)n1,test_scaffolds
CCOc1cccc(NC(=O)c2nc(C)ncc2Cl)n1,test_scaffolds
CC(C)c1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)n(C)n1,test_scaffolds
CCNC(=O)NC1CN(Cc2ccncc2Cl)CC1OC,test_scaffolds
CC1CN(C(=O)CN2CCN(C)c3ccc(Cl)cc32)CC(C)O1,test_scaffolds
CC(CNC(=O)N1CCCCC1c1cccn1C)CN1CCOCC1,test_scaffolds
CC(NC(=O)N(C1CC1)C(C)C1CC1)c1cccc(-n2cncn2)c1,test_scaffolds
Cc1cc(C)c2c(c1)C(NC(=O)CCc1nnc(C(C)C)o1)CCO2,test_scaffolds
Cc1cc(F)cc(S(=O)(=O)N2CCNC(=O)c3sccc32)c1,test_scaffolds
Cc1nc(N(C)C)sc1CCNC(=O)c1cccc2[nH]ccc12,test_scaffolds
O=C(CNc1cc(-n2cnnn2)ccc1F)N1CCCCCC1,test_scaffolds
COc1cc2nc(C)sc2cc1NC(=O)NCc1ccon1,test_scaffolds
CC1(C)C(NC(=O)NCC2(CO)CC2)C2CCOC21,test_scaffolds
CCOC1CC(NC(=O)NCC2(CO)CC2)C12CCCC2,test_scaffolds
O=C(CSc1ccccc1O)NCC1CCC1,test_scaffolds
Cc1nnc(C(C)Nc2cccc(Oc3ccccc3C(N)=O)c2)o1,test_scaffolds
Cc1noc(C)c1CNc1cncc(OCC(C)C)n1,test_scaffolds
CC(C)(C)c1ncc(NC(=O)NC2C=CC(CO)C2)cn1,test_scaffolds
C#CCNC(=O)c1ccc(=O)n(CCc2ccccc2Cl)c1,test_scaffolds
Cc1cc(NCCNc2cnn(C)c(=O)c2Cl)n2ncnc2n1,test_scaffolds
CC(=O)NCc1cccc(CNc2ncc(Cl)cn2)c1,test_scaffolds
CCC(Nc1ncc(Cl)cn1)C1CCOCC1,test_scaffolds
OCC1C=CC(Nc2nc(-c3ccccn3)nc3c2CCC3)C1,test_scaffolds
COc1cccc(-c2noc(NC3CC(=O)N(C4CC4)C3)n2)c1,test_scaffolds
CCOc1ccc(CN(C)C(=O)c2cc(C#N)c[nH]2)cc1OC,test_scaffolds
CN(CCOc1ccccc1Cl)C(=O)c1cc(C#N)c[nH]1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(-n3ccnc3)nc2)c2cnn(C)c2n1,test_scaffolds
CCOCc1cccc(CNC(=O)c2cc(C#N)c[nH]2)c1,test_scaffolds
Cc1ccccc1OCCN1CCN(C(=O)c2cc(C#N)c[nH]2)CC1,test_scaffolds
N#Cc1c[nH]c(C(=O)N2CCN(CCNC(=O)C3CCCC3)CC2)c1,test_scaffolds
N#Cc1c[nH]c(C(=O)Nc2ccc3nc(-c4ccccn4)[nH]c3c2)c1,test_scaffolds
C#CCOc1cccc(CNC(=O)c2cc(C#N)c[nH]2)c1,test_scaffolds
Cc1noc2ncc(NC(=O)CNC(=O)c3cc(F)cc(F)c3)cc12,test_scaffolds
CC1(C)C(C(=O)NCCc2nc(N)no2)C1(C)C,test_scaffolds
Cc1csc(CN(CC2CCCO2)C(=O)Cc2cccc(O)c2)n1,test_scaffolds
CC(C(=O)Nc1ncn(Cc2ccc(Cl)cc2)n1)n1cncn1,test_scaffolds
N#CCn1cc(NC(=O)CCc2ccc(Br)cc2)cn1,test_scaffolds
CN(CCn1cccn1)C(=O)CCc1ccc(Br)cc1,test_scaffolds
N#CC1CN(C(=O)c2ccc(Oc3ccccc3)o2)CCN1C1CC1,test_scaffolds
N#Cc1cnn(CCNC(=O)CCc2ccc(Br)cc2)c1,test_scaffolds
CC1(C)CCc2sc(CNC(=O)c3nccnc3C(N)=O)cc2C1,test_scaffolds
CC1(C)CCc2sc(CNC(=O)C3CCC(=O)N3)cc2C1,test_scaffolds
O=C(c1cnc(-c2ccoc2)s1)N1CCOc2ncccc21,test_scaffolds
CN(CC(F)(F)F)C(=O)Cn1ccc(-c2ccco2)n1,test_scaffolds
CC(C)(C)n1ccnc1S(=O)(=O)CC1CCCCO1,test_scaffolds
CCc1nc(C(=O)N(CC)CC(=O)Nc2cc(Cl)ccc2C)c[nH]1,test_scaffolds
CN(C(=O)CCc1ccc(Br)cc1)c1cn[nH]c1,test_scaffolds
Cn1cc(C(=O)OC2CCc3ccc(F)cc32)cn1,test_scaffolds
O=C(NCCCNc1cncc(Br)c1)C1CCC1,test_scaffolds
CC(CNc1nccn(C)c1=O)Oc1ccccc1Br,test_scaffolds
COCC1CCCN1S(=O)(=O)c1cccc2ncccc12,test_scaffolds
CN(C)C(=O)CCCn1ccc(Nc2ncccc2C#N)n1,test_scaffolds
NC(=O)C1CCCCC1NC(=O)C1CC12CCCc1ccccc12,test_scaffolds
CCC1CCCN1C(=O)Nc1cccc(C(=O)N(C)C)n1,test_scaffolds
Cc1nn(-c2ccccc2)c(C)c1CN(C)c1cc(C(N)=O)ccn1,test_scaffolds
CN(Cc1cccc(OC(F)F)c1)C(=O)c1cc(C(N)=O)c[nH]1,test_scaffolds
C=CCN(Cc1ccc(C#N)cc1)C(=O)c1cc(C(N)=O)c[nH]1,test_scaffolds
C#CCOc1ccccc1CN(C)C(=O)c1cc(C(N)=O)c[nH]1,test_scaffolds
Cc1cc(C)c(C(=O)N2CCCC(C(C)NC(=O)NC(C)(C)C)C2)o1,test_scaffolds
CC(C)N(C(=O)NCCc1cccc(C(N)=O)c1)C1CC1,test_scaffolds
Cc1ccc2c(c1C)OCC2NC(=O)N(C)CC1CCOC1,test_scaffolds
CCC(NC(=O)N(C)CC1CCOC1)c1ccc2c(c1)CC(C)(C)O2,test_scaffolds
CCc1cnc(CNC(=O)NCC2CCOC2C(C)C)s1,test_scaffolds
N#Cc1cccc(NC(=O)NC(CO)Cc2ccc(O)cc2)c1,test_scaffolds
COC(=O)CC1CN(C2CCc3ccc(F)cc32)CCO1,test_scaffolds
COC(=O)CC1CN(C2CCc3c(F)cccc32)CCO1,test_scaffolds
N#Cc1ccc(C2NC3(CCCC3)C(=O)N2CC2CC2)o1,test_scaffolds
Cc1[nH]ccc1C(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1,test_scaffolds
CCOC(=O)c1ccoc1Cn1c(C)csc1=O,test_scaffolds
COC(=O)c1oc(Cn2c(C)csc2=O)cc1C,test_scaffolds
CCCc1nnnn1CC(=O)c1ccc(F)c(C)c1,test_scaffolds
CCc1nsc(NCc2cccc(S(=O)(=O)NC(C)C)c2)n1,test_scaffolds
COc1cccc2cc(C(C)Nc3cncc(C(N)=O)n3)oc12,test_scaffolds
Cc1ccc(C(=O)N2CCN(c3nc(C4CC4)ns3)CC2)o1,test_scaffolds
FC(F)(F)c1ccnc(N2CCC(Nc3cccnc3)CC2)c1,test_scaffolds
O=C(c1ccc[nH]1)N1CCCN(c2nc(C3CC3)ns2)CC1,test_scaffolds
O=C(C1CCCN(c2nc(C3CC3)ns2)C1)N1CCCCCC1,test_scaffolds
Cn1cc(N2CCCC(Nc3cc(C(F)(F)F)ccn3)C2)cn1,test_scaffolds
Cn1ncc(N2CC3CCCCC3C2)c(Cl)c1=O,test_scaffolds
CC1(C)C2CN(C(=O)c3ncncc3Cl)CC21,test_scaffolds
Cc1ccccc1C1(O)CCN(C(=O)c2cc[nH]c2C)CC1,test_scaffolds
Cc1[nH]ccc1C(=O)NCC(CO)Cc1ccccc1F,test_scaffolds
O=C(NCCN1CCN(c2nc(C3CC3)ns2)CC1)C1CCC1,test_scaffolds
O=C(Cn1cnnn1)Nc1cc(-c2c(F)cccc2F)[nH]n1,test_scaffolds
CCNc1cc(C(=O)N2CCC3CCCCC32)ccn1,test_scaffolds
CCN(C)c1ccccc1CNC(=O)NC(C)c1ncc(C)s1,test_scaffolds
CC(Cc1ccc(F)cc1)NC(=O)NC1CC(=O)N(C2CC2)C1,test_scaffolds
CC(C)C(CO)NC(=O)NCc1cc2c(s1)CCC2,test_scaffolds
Cc1ccn(-c2cc(COC(=O)c3cnn(C)c3)ccn2)n1,test_scaffolds
COC(=O)N1CCC(NC(=O)CCc2csc3ccccc23)C1,test_scaffolds
Cc1cnc(C(=O)N2CCC(OCCCc3ccccc3)C2)cn1,test_scaffolds
Cc1cnc(C(C)(C)NC(=O)NCc2ccc(C#N)cc2F)s1,test_scaffolds
c1ccc(CCCOC2CCN(c3ncccn3)C2)cc1,test_scaffolds
COCCOCCSc1nc2ccc(Cl)cc2o1,test_scaffolds
CCn1cc(CNC(C)c2noc(-c3ccc(Cl)cc3)n2)cn1,test_scaffolds
c1ccc2[nH]c(CCCNc3ccc4nnc(C5CC5)n4n3)nc2c1,test_scaffolds
COCC(Nc1ccc(S(=O)(=O)C(F)F)cc1)c1ccc(C)o1,test_scaffolds
COc1ccccc1OCC(C)NC(=O)c1cc(C#N)cn1C,test_scaffolds
Cc1nnnn1-c1cc(NC2CCN(C(C)C)C2=O)ccc1F,test_scaffolds
Cc1cnn(-c2ccc(NC3CCN(C)C3=O)cc2F)c1,test_scaffolds
Cn1cc(C#N)cc1C(=O)Nc1ccc2nc(-c3ccccn3)[nH]c2c1,test_scaffolds
CN(C(=O)NC(Cc1ccccc1)C(N)=O)c1ccccc1,test_scaffolds
COCC1CCCN1S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1,test_scaffolds
CNS(=O)(=O)CC(=O)N(Cc1cc2c(s1)CCC2)C(C)C,test_scaffolds
Cn1cc(C#N)cc1C(=O)OC1CCCCC1C(F)(F)F,test_scaffolds
O=C1OCCCN1Cc1nc(-c2ccccn2)no1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)CCOC3CCOCC3)cc2)oc1C,test_scaffolds
COc1ccc(CCCCNC(=O)c2ccon2)cc1,test_scaffolds
O=C(NCCc1csc(-c2ccccc2)n1)C1CC1c1cccnc1,test_scaffolds
Cc1cc(NC(=O)Cn2nc(C#N)c3cc(Cl)ccc32)n(C)n1,test_scaffolds
O=C(NCC1CN(C2CC2)CCO1)Nc1ccccc1Cl,test_scaffolds
Fc1cccc(F)c1NCc1nc(-c2ccoc2)no1,test_scaffolds
COc1ccc(C(N)=O)cc1NCc1noc(-c2ccsc2)n1,test_scaffolds
CC(C)(C)c1nnc(CNc2cc(F)ccc2OCC2CCCO2)o1,test_scaffolds
COC(=O)NCc1ccc(NCc2noc(-c3ccsc3)n2)cc1,test_scaffolds
CC(c1ccco1)N(C(=O)NCc1cccc(C#N)c1)C1CC1,test_scaffolds
CC(CCn1cncn1)NC(=O)NCC1CC12CCc1ccccc12,test_scaffolds
Cc1cc(CNC(=O)NCc2nc(C)c(C)o2)cc(C)c1F,test_scaffolds
CN(CCn1cccn1)C(=O)c1c[nH]nc1-c1cccc(Cl)c1,test_scaffolds
CCn1cc(CN(C)C(=O)c2c[nH]nc2-c2ccccc2F)cn1,test_scaffolds
Cc1nc(-c2cccc(C(=O)N(C)CC(C)O)c2)cs1,test_scaffolds
CN1CCN(C(=O)c2c[nH]c3ncccc23)C(C)(C)C1=O,test_scaffolds
Cc1cc(CC(=O)NCC(O)c2ccc(C(C)(C)C)cc2)n[nH]1,test_scaffolds
Cc1cc(CC(=O)NCC(O)c2c(Cl)cccc2Cl)n[nH]1,test_scaffolds
CCCc1n[nH]c(SCc2ccsc2C(=O)OC)n1,test_scaffolds
Cc1cnn(CCCNC(=O)NC(C)(CO)C2CCCCC2)c1,test_scaffolds
O=C(NCC(O)Cc1ccccc1)c1cc2ccccn2c1,test_scaffolds
COCC(=O)Nc1ccc2nc(-c3ccc(Cl)cn3)[nH]c2c1,test_scaffolds
COCC(NC(=O)NC(C)(CO)C1CCCCC1)c1ccco1,test_scaffolds
O=C(NC(c1ccccc1)C1CCC1)N1CCC2(CCOC2)C1,test_scaffolds
O=C(NCC1CC1c1ccccc1)N1CCC2(CCOC2)C1,test_scaffolds
CC(CC1CC1)NC(=O)N1CCC2(CCOC2)C1,test_scaffolds
CCC(CC1CC1)NC(=O)N1CCC2(CCOC2)C1,test_scaffolds
COC(=O)c1cc(Cn2nc3ccccn3c2=O)c(C)s1,test_scaffolds
O=C(NCCc1nc(C2CC2)cs1)N1CCC2(CCOC2)C1,test_scaffolds
Cc1ccc(OCCn2cncn2)c(C(=O)Nc2ccncc2)c1,test_scaffolds
Cc1cccnc1NC(=O)C1CCCN(c2nc(C)c(C)s2)C1,test_scaffolds
Cc1nc(N2CCC(C(=O)NCc3cccs3)CC2)sc1C,test_scaffolds
CN(Cc1nc(-c2cccnc2)no1)c1ccnc(C(C)(C)C)n1,test_scaffolds
c1ccc(-n2ncc3c(N4CCC5(CCOC5)C4)ncnc32)cc1,test_scaffolds
N#Cc1cc2ccccc2nc1N1CCC(OCCCO)CC1,test_scaffolds
CC(C)CC1(CNC(=O)c2cn(CC(=O)N3CCCC3)nn2)CCC1,test_scaffolds
CN(CCOCc1ccccc1)C(=O)c1[nH]nc2c1CCCC2,test_scaffolds
O=C(NCCCOCC1CC1)N1CC2CCCC2C1,test_scaffolds
CCSc1ccccc1NC(=O)N(CC(F)F)C1CC1,test_scaffolds
Cc1csc(C(NC(=O)NC2CCCCCC2CO)C2CC2)n1,test_scaffolds
Cc1cnc(C(NC(=O)NC2CCCCCC2CO)C2CC2)s1,test_scaffolds
O=C1CCCc2sccc2N1Cc1nc(C2CCOC2)no1,test_scaffolds
O=C(NCCOCC(F)(F)F)N1CCN(c2cccs2)CC1,test_scaffolds
COC(=O)c1ccc(Cn2nnn(-c3cccs3)c2=O)s1,test_scaffolds
O=C(N1CC2CCC1C2)C1(Cc2ccccc2)CCC1,test_scaffolds
Cn1cc(N2CCN(C(=O)C3(Cc4ccccc4)CCC3)CC2)cn1,test_scaffolds
O=C(NCCOCC1CC1)NC1CCC(CO)CC1,test_scaffolds
Cc1cc(C(NC(=O)N(C)CCn2cnnc2)C(C)C)c(C)s1,test_scaffolds
CN(CC(O)C1CC1)C(=O)NCc1ccccc1OC1CCC1,test_scaffolds
CC(C)c1ccc(C2CC2NC(=O)N(C)CCn2cnnc2)cc1,test_scaffolds
O=C(NCC1(Cc2ccccc2)CCC1)C1CC2CCC1O2,test_scaffolds
CN(Cc1cc(Cl)cn1C)C(=O)NCc1noc(C(C)(C)C)n1,test_scaffolds
CCC(C)NC(=O)C(C)NC(=O)N1CCN(c2cccs2)CC1,test_scaffolds
CCCc1n[nH]c(SCc2ccc(C(=O)OC)s2)n1,test_scaffolds
C#CCNC(=O)c1ccc(=O)n(Cc2nc3cc(F)ccc3o2)c1,test_scaffolds
Clc1cc2c(c(CSc3cn[nH]n3)c1)OCOC2,test_scaffolds
c1ccc(-c2noc(CSc3cn[nH]n3)n2)cc1,test_scaffolds
COC(=O)c1cc(CSc2cn[nH]n2)oc1C,test_scaffolds
CC(C)n1ccc(Cn2nnc3c(cnn3-c3ccccc3)c2=O)n1,test_scaffolds
Cn1cc(C(=O)N(c2cccc(F)c2)C2CCCC2)ccc1=O,test_scaffolds
COC(=O)c1cccc(CNC(=O)c2cc(C#N)cn2C)c1,test_scaffolds
Cn1ncc(NC2C=CCCC2)c(Br)c1=O,test_scaffolds
COC(=O)c1cccc(CNc2ncc(Cl)cn2)c1,test_scaffolds
COC(=O)c1cccc(CNc2nccc(C)n2)c1,test_scaffolds
COC(=O)c1ccc(CN2CCC(C(F)(F)F)CC2)s1,test_scaffolds
NC(=O)C1CCCCCC1NC(=O)C1CCCOC1,test_scaffolds
O=C(CNC(=O)C1(Cc2ccccc2)CCC1)NCc1ccncc1,test_scaffolds
CN(Cc1cc(Cl)cn1C)C(=O)Nc1cccc2c1OCCO2,test_scaffolds
O=C(c1ccc2nnnn2c1)N(c1cccc2cccnc12)C1CCC1,test_scaffolds
CN(CCn1cnnc1)C(=O)Nc1cc(Cl)ccc1N1CCCC1,test_scaffolds
O=C(Nc1cnc(C2CC2)nc1)N1CCN(c2cccs2)CC1,test_scaffolds
CC(C)(C)NC(=O)Nc1nnc(Cc2ccsc2)s1,test_scaffolds
CCc1cc(NC(=O)N(C)Cc2cc(Cl)cn2C)n(C)n1,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)N(C)Cc2cc(Cl)cn2C)n1,test_scaffolds
CC(C)n1ccc(CC(=O)Nc2cc(Cl)ccc2NC2CC2)n1,test_scaffolds
CCc1nnc(Sc2nnnn2-c2ccccc2)c(C#N)c1CC,test_scaffolds
Cn1cc(C(O)CNC(=O)C2(Cc3ccccc3)CCC2)cn1,test_scaffolds
Cc1cc(C(=O)NC2CCCCCC2C(N)=O)c(C)n1CC1CC1,test_scaffolds
Cc1cccc(NCc2cn(-c3ccc(Cl)cc3)nn2)c1C(N)=O,test_scaffolds
Cc1cc(C)c(C)c(OCCCNc2ccc3n[nH]c(=O)n3n2)c1,test_scaffolds
CCc1nnc(Sc2nc(-c3ccncc3)n[nH]2)c(C#N)c1CC,test_scaffolds
Cc1cc(Br)cnc1N(C)Cc1cscn1,test_scaffolds
COCc1noc(C2CCc3nc(C)nc(C(F)(F)F)c3C2)n1,test_scaffolds
Cc1cc(Br)cnc1N(C)CCN1CCCC1=O,test_scaffolds
CCc1nnc(N2CCC(Cc3cnn(C)c3)C2)c(C#N)c1CC,test_scaffolds
Cc1cc(Br)cnc1N1CCN(C2CC2)C(=O)C1,test_scaffolds
CCNC(=O)c1ccc(Sc2cccc(C#N)c2)nn1,test_scaffolds
COCCc1noc(CN(C)c2ncccc2C#N)n1,test_scaffolds
COCCc1noc(CN(C)c2nccc(C)n2)n1,test_scaffolds
Cc1ccc(C(NC(=O)COc2c(C)nn(C)c2C)C(C)(C)C)o1,test_scaffolds
COCCCSc1ccc(NC(=O)N2CCC3(CCC3)C2)cc1,test_scaffolds
CCCC1(CNC(=O)c2cn(CC(=O)N3CCCC3)nn2)CCC1,test_scaffolds
CC(C)COc1ccc(C(C)NC(=O)C(C)c2cnn(C)c2)cc1,test_scaffolds
O=C(NC(C1CC1)C1CC1)N1CCCC1CC(O)c1ccco1,test_scaffolds
COc1ccc(CNC(=O)NCc2nnc(C(C)(C)C)s2)cc1C,test_scaffolds
Cc1[nH]ccc1C(=O)N1CC(=O)NC2CCCCC21,test_scaffolds
Cc1nn(C)cc1C(C)NC(=O)N(Cc1ccccc1F)C1CCC1,test_scaffolds
CC(NC(=O)N(Cc1ccccc1F)C1CCC1)c1cnn(C)c1,test_scaffolds
Cc1cnc(CCNC(=O)NC(C)CC(O)c2ccccc2)s1,test_scaffolds
CN(Cc1cc(Br)cn1C)C(=O)c1n[nH]c2ccccc12,test_scaffolds
Cc1ccc(CNC(=O)N(C)C2CCC2)c(OC2CCOC2)c1,test_scaffolds
Cn1ccnc(NCCNc2nnnn2-c2ccccc2)c1=O,test_scaffolds
CC(CC(O)c1ccco1)NC(=O)Nc1nc2ccccc2s1,test_scaffolds
Cc1nnnn1Cc1nnnn1-c1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1nc(C(=O)NCC(CC(C)O)c2ccccc2)c2ccccn12,test_scaffolds
CCc1nc(COC(=O)c2cn(Cc3cccc(F)c3)nn2)cs1,test_scaffolds
N#Cc1ccc(Cl)c(NC(=O)c2ccc(-n3cncn3)c(F)c2)c1,test_scaffolds
CCOc1cc(F)ccc1NC(=O)NC(C)CC(O)c1ccco1,test_scaffolds
CCSc1ccccc1NC(=O)NC(C)CC(O)c1ccco1,test_scaffolds
Cc1cc(OC(C)C)ccc1NC(=O)NC(C)CC(O)c1ccco1,test_scaffolds
O=C(Nc1cc(Cl)ccc1N1CCCC1)NC1CC2CCC1O2,test_scaffolds
CC(OC(=O)c1cn(Cc2cccc(F)c2)nn1)c1ccccn1,test_scaffolds
Cc1csc(C(C)NC(=O)N(Cc2ccccc2)CC(F)F)n1,test_scaffolds
Cc1nccn1-c1ccc(F)cc1CNC(=O)NC1CC2CCC1O2,test_scaffolds
O=C(NCC1(Sc2ccccc2)CC1)NC1CC2CCC1O2,test_scaffolds
Cc1cccnc1C(NC(=O)NC(C)CC(O)c1ccco1)C(C)C,test_scaffolds
CC(CC(O)c1ccco1)NC(=O)NC(c1ccccn1)C(C)C,test_scaffolds
CC(C)COC1CCN(C(=O)NCc2nc(-c3ccco3)n[nH]2)C1,test_scaffolds
CCOC1CC(NC(=O)NC(C)CC(O)c2ccco2)C12CCC2,test_scaffolds
Cc1nc(CNC(=O)N(Cc2ccccc2)CC(F)F)sc1C,test_scaffolds
Cc1cnc(C(C)NC(=O)N(Cc2ccccc2)CC(F)F)s1,test_scaffolds
CC(CO)NC(=O)NC(C)c1ccc(OCC2CC2)c(F)c1,test_scaffolds
O=C(CSc1ccncc1)Nc1ccc(F)cc1NC1CC1,test_scaffolds
Cc1cc(C)c(C(=O)NC(C)CC(=O)c2ccco2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)n2nc(C(=O)NC(C)CC(=O)c3ccco3)nc2n1,test_scaffolds
CC(=O)c1ccc(NC(=O)NCC2CCC(C(N)=O)O2)cc1,test_scaffolds
CC1CN(c2nnnn2-c2ccccc2)CC(c2ccsc2)O1,test_scaffolds
CC1CN(c2ccc3nnnn3n2)CC(c2ccsc2)O1,test_scaffolds
CCCOc1cc(F)ccc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
CNC(=O)Cc1noc(-c2cc3c(s2)CCC(C)(C)C3)n1,test_scaffolds
CNC(=O)Cc1noc(CC2CCC(C)(C)c3ccccc32)n1,test_scaffolds
COc1cc(NC2CCCN(c3cc(C)ncn3)C2)cc(OC)c1,test_scaffolds
COc1cc(NC2CCCN(c3ncccn3)C2)cc(OC)c1,test_scaffolds
CN(CCC#N)Cc1cc(Br)cc2cccnc12,test_scaffolds
COCc1nn(CCCN2CCOC2=O)c(=O)o1,test_scaffolds
COC(=O)C(NCc1cc(=O)n2nccc2[nH]1)C(C)(C)C,test_scaffolds
CC(CCC1CCCO1)NC(=O)NC1CC=CC1,test_scaffolds
COC(=O)C1CN(Cc2ccc3ccccc3n2)CC(C)O1,test_scaffolds
COc1cc(F)cc(NCC(=O)NCc2ccco2)c1,test_scaffolds
Cc1cc(C(=O)N2CC(=O)Nc3cnccc32)c(Cl)cc1F,test_scaffolds
CCCC(=O)N1CCC(OC(=O)c2cc(C)c(F)cc2Cl)CC1,test_scaffolds
NC(=O)C1CCC(CNC(=O)CCc2ccc(F)cc2)O1,test_scaffolds
NC(=O)C1CCC(CNC(=O)CCc2ccc(Cl)cc2)O1,test_scaffolds
COc1ccc(NC(=O)c2cc(C#N)cn2C)c(C)n1,test_scaffolds
CCOc1ccc(NC(=O)NC2CC=CC2)cc1OCC,test_scaffolds
COCCN(Cc1ccc(C)o1)C(=O)c1cc[nH]n1,test_scaffolds
CSc1ccc(C#N)cc1NC(=O)NC1CC=CC1,test_scaffolds
COCCCSc1ccc(NC(=O)NC2CC=CC2)cc1,test_scaffolds
COc1cc(F)cc(NC(=O)Nc2cnn(CC(F)(F)F)c2)c1,test_scaffolds
Cn1cccc(NC(=O)NCC2CC23CCCc2ccccc23)c1=O,test_scaffolds
Cc1cc(=O)n(C)cc1NC(=O)N1CCCC1C1CCC1,test_scaffolds
COCCN(Cc1ccc(C)o1)C(=O)Nc1cccc2c1CCN2C,test_scaffolds
C=C(C)CN(CC)C(=O)Nc1ccccc1OC1CCOC1,test_scaffolds
COC(=O)C1(C)CCN(C(=O)c2cccc3[nH]ccc23)C1,test_scaffolds
O=C(Cc1ccc(O)cc1)NCCNc1ncnc2ccccc12,test_scaffolds
COc1ccc(C)cc1C(C)NC(=O)N(C)c1c(C)noc1C,test_scaffolds
CCC(=O)Nc1ccc(C(C)NC(=O)N(C)c2c(C)noc2C)cc1,test_scaffolds
O=C(NCC(=O)N1CCC(Cc2ccccc2)CC1)NC1CC=CC1,test_scaffolds
CC(NC(=O)N(C)C1CCC1)c1ccccc1-n1cccn1,test_scaffolds
O=C1NC(c2cnc(C3CCC3)s2)Nc2ncccc21,test_scaffolds
O=C1CN(Cc2ccccc2)C(c2cccc(-n3cccn3)c2)N1,test_scaffolds
COc1cc(CN(C)C(=O)c2[nH]c(C)cc2C)ccc1OC(F)F,test_scaffolds
CCCN(c1cccnc1)S(=O)(=O)c1sccc1OC,test_scaffolds
CCC(C)NC(=O)c1ccc(CNC(=O)c2[nH]c(C)cc2C)cc1,test_scaffolds
CCNC(=O)COc1cccc(C(C)NC(=O)c2[nH]c(C)cc2C)c1,test_scaffolds
N#Cc1ncn(Cc2cnc(-c3ccc(Cl)cc3)nc2)n1,test_scaffolds
CCC(NC(=O)c1[nH]c(C)cc1C)c1ccccc1OCC(=O)NC,test_scaffolds
CN(CCSc1ncc(CO)n1C)c1ccccc1,test_scaffolds
CCc1nsc(SCC(=O)Nc2ccc(F)cc2)n1,test_scaffolds
CCc1ccc(CN(Cc2cccnc2)C(=O)c2cc[nH]c(=O)c2)cc1,test_scaffolds
CNC(=O)c1ccc(Cn2cncc(Br)c2=O)cc1,test_scaffolds
CCc1nc(CC)n(CC(=O)Nc2cc(-n3cnnn3)ccc2F)n1,test_scaffolds
Cn1cc(N2CCCC(n3nc(C(C)(C)C)oc3=O)C2=O)cn1,test_scaffolds
CSc1nc(-c2ccccc2)cn1Cc1cc(C)on1,test_scaffolds
CSc1nc(-c2ccccc2)cn1Cc1ccon1,test_scaffolds
Cc1nn(Cc2nc(C(C)(C)C)cs2)c(N)c1C#N,test_scaffolds
Cc1ncsc1-c1nc(CNc2cc(F)cc(F)c2)no1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1ccc(CNc2ncccn2)cc1,test_scaffolds
CCc1oc(C(=O)Nc2c(C)nn(C)c2-n2cncn2)cc1C,test_scaffolds
CC(C)NC(=O)N1CCCC1C(=O)Nc1ccc2scnc2c1,test_scaffolds
COCc1nc(C)cc(N2CCCC(Nc3ccccc3)C2)n1,test_scaffolds
c1ccc(NC2CCCN(c3ncccn3)C2)cc1,test_scaffolds
CCc1oc(C(=O)Nc2ncccc2OCc2cccnc2)cc1C,test_scaffolds
CC1(C(=O)N2CCN(c3ccnc(-c4ccccc4)n3)CC2)CC1,test_scaffolds
O=C(NCc1ccccc1Oc1ccccc1F)c1cc[nH]c(=O)c1,test_scaffolds
COc1ccsc1S(=O)(=O)N(Cc1ccsc1)C1CC1,test_scaffolds
Cc1cc(C)c(C(=O)N2CCN(CCNC(=O)C3CCCC3)CC2)[nH]1,test_scaffolds
COCCC1(C(=O)NC2CC2c2cccc(F)c2F)CCC1,test_scaffolds
COc1ccsc1S(=O)(=O)NC(C)(C)c1cnn(C)c1,test_scaffolds
Cc1n[nH]c(C(NC(=O)C(C)OC2CCCCCC2)C(C)C)n1,test_scaffolds
c1ccc(Cn2cncn2)c(CNCc2cnc(C3CCC3)s2)c1,test_scaffolds
COc1ccc2c(c1)OCCC2NCc1cnc(C2CCC2)s1,test_scaffolds
Cc1nc(CNc2ccn(CCCC(=O)N(C)C)n2)cs1,test_scaffolds
COCCCn1ccc(NCc2csc(C)n2)n1,test_scaffolds
O=C(Nc1ccc2nn[nH]c2c1)c1ccc2c(c1)CCO2,test_scaffolds
Cn1cc(C(=O)NCCOc2ccc(Cl)cn2)ccc1=O,test_scaffolds
CC(=O)NCC(=O)Nc1ccc2[nH]c(-c3ccc(Cl)cn3)nc2c1,test_scaffolds
COCCC1(CNC(=O)N2CCC3(CCOC3)C2)CCC1,test_scaffolds
CCc1ncc(CN(C)Cc2nnc(Cc3ccccc3C)o2)s1,test_scaffolds
CC(CS(=O)(=O)N1CCN(Cc2ccon2)CC1)c1ccccc1,test_scaffolds
O=C(NC1CCN(C(=O)C2CCCCC2)C1)C1CCCc2[nH]ncc21,test_scaffolds
Nc1nccnc1C(=O)N1CCCc2cc(-c3ccccc3)ccc21,test_scaffolds
FC(F)(F)c1ccc2c(c1)N(Cc1nc(C3CC3)no1)CCO2,test_scaffolds
COc1ncc(Cl)c(N2CCN(Cc3nc(C)no3)CC2)n1,test_scaffolds
Cc1nnc(-c2cccc(C(=O)OCc3cccs3)c2)o1,test_scaffolds
CCCC(=O)N1CCC(OC(=O)c2cc(C)c(CC)o2)CC1,test_scaffolds
O=C(c1ccco1)N1CCN(Cc2nc(-c3cccs3)n[nH]2)CC1,test_scaffolds
Cc1noc(C)c1C(=O)OCCOc1cncc(Br)c1,test_scaffolds
Cc1cccc(C(=O)OCCOc2cncc(Br)c2)n1,test_scaffolds
CC(=O)Nc1cc(C(=O)OCc2ncc(C)o2)cc(C(F)(F)F)c1,test_scaffolds
CC(NC(=O)NC1(CO)CCCC1)c1cccs1,test_scaffolds
CC(C)N(C)C(=O)Nc1ccc2oc(C(F)(F)F)nc2c1,test_scaffolds
CSc1ccc(CNC(=O)NC2CCCC3OCCC23)cc1,test_scaffolds
N#Cc1ccc(NCC(=O)N(Cc2ccco2)CC2CCCO2)cc1,test_scaffolds
CC(C)Cc1cnc(NC(=O)N(C)C(C)c2cccnc2)s1,test_scaffolds
O=c1sc2c(n1Cc1nnc(-c3ccco3)o1)CCCC2,test_scaffolds
O=C(NCc1c(F)c(F)cc(F)c1F)NC1CCCC2OCCC12,test_scaffolds
COCCC1(CNC(=O)NC2(c3noc(C)n3)CCCC2)CCC1,test_scaffolds
Cc1cc(C)n(-c2ccccc2CNC(=O)N(C)C2CCC2)n1,test_scaffolds
O=C(Nc1ccccc1)c1ccc(NCc2ccncc2)nn1,test_scaffolds
CCCc1nn(C2CCCN(c3cnn(C)c3)C2=O)c(=O)o1,test_scaffolds
COC(=O)CN(CC1CCCCO1)C1CCCC1,test_scaffolds
COCCOc1ccc(CNC(=O)c2cnc3ccccn23)cn1,test_scaffolds
O=C(c1cccnc1)N1CCC(NCc2cnc(C3CCC3)s2)C1,test_scaffolds
Cc1ccc2c(c1C)OCC2NC(=O)NC(C)C1CCOCC1,test_scaffolds
Cc1cc(CNC(=O)N2CCC(Oc3cccnc3)C2)c(C)o1,test_scaffolds
CCc1nc(CN(C)C(=O)C#Cc2ccc3c(c2)OCO3)cs1,test_scaffolds
O=C(NCCC1CCC1)NC1CCN(C(=O)c2ccncc2)C1,test_scaffolds
Cc1nc(C(=O)OC(C)COc2cccc(C#N)c2)c2n1CCCC2,test_scaffolds
CC(NC(=O)Nc1cccc(N2CCCC2)c1)C1CCOCC1,test_scaffolds
CC(NC(=O)Nc1cnc(C(C)(C)C)nc1)C1CCOCC1,test_scaffolds
C=C(C)COCCNC(=O)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
CC(C)n1ccc(CNC(=O)C#Cc2ccc3c(c2)OCO3)n1,test_scaffolds
O=C(Cc1cc(-c2ccccc2)on1)NCC(O)Cc1ccccc1,test_scaffolds
CC(=O)c1ccccc1C(=O)NCC(O)Cc1ccccc1,test_scaffolds
COC(=O)c1ccc(NC(=O)C2(C#N)CCCCC2)cc1F,test_scaffolds
Cc1noc(CCCNC(=O)N2CCc3ccccc3C2CO)n1,test_scaffolds
CCC(NC(=O)N1CCC(Oc2cccnc2)C1)c1nc(C)cs1,test_scaffolds
N#Cc1ccc(CNC(=O)N2CCc3ccccc3C2CO)c(F)c1,test_scaffolds
CCC(=O)N1CCC(NC(=O)NC(c2ccc(C)o2)C(C)(C)C)C1,test_scaffolds
Cc1nn(C)cc1C(C)NC(=O)N1CCc2ccccc2C1CO,test_scaffolds
Cc1noc(CCC(=O)NCCOc2ncc(Cl)cc2Cl)n1,test_scaffolds
Cn1cc(Cl)cc1CNC(=O)N1CCc2ccccc2C1CO,test_scaffolds
Cc1ccc2ccccc2c1NC(=O)CCn1c(C)c(C)sc1=O,test_scaffolds
O=C(Cc1ccn[nH]1)N(Cc1ccccc1)CC1(O)CCCC1,test_scaffolds
CCCc1nc(C(NC(=O)c2n[nH]c(=O)[nH]2)c2ccccc2)no1,test_scaffolds
CC(C)(C#N)OC(=O)c1cccc(NC(=O)NC2CC2)c1,test_scaffolds
CCc1n[nH]c(=O)c(CNC(=O)c2cc(C)n[nH]2)c1CC,test_scaffolds
CN(c1nc(CSc2ncc(C#N)c(N)n2)cs1)C1CC1,test_scaffolds
CCCc1nnnn1Cc1csc(N(C)C2CC2)n1,test_scaffolds
Cc1[nH]ccc1C(=O)NC(C)CC(O)c1ccccc1,test_scaffolds
Cc1csc(S(=O)CC(=O)NCCOc2ccc(F)cc2)n1,test_scaffolds
CC(=O)NC1CCCN(C(=O)CS(=O)c2cccc(C)c2)C1,test_scaffolds
CCOc1cc2c(cc1NCc1cn3cccnc3n1)OC(C)C2,test_scaffolds
CC(C)c1ocnc1C(=O)NC(C)(C#N)CCc1ccccc1,test_scaffolds
Cc1occc1C(=O)N1CCCCCC1CC(O)c1ccco1,test_scaffolds
Cc1ccoc1C(=O)N1CCCCCC1CC(O)c1ccco1,test_scaffolds
O=C(CC1COCCN1C(=O)c1ccsc1)c1ccco1,test_scaffolds
COCc1nc(C)cc(N(CC(O)c2ccccc2)C2CC2)n1,test_scaffolds
N#Cc1cccnc1N(CC(O)c1ccccc1)C1CC1,test_scaffolds
O=C(NCCc1nc[nH]n1)Nc1ccc(Cl)cc1-n1cccc1,test_scaffolds
O=C(NCCc1nc[nH]n1)Nc1cc(F)cc(Br)c1,test_scaffolds
COC(=O)c1ccc(-c2nnn(CC3CC3)n2)cc1,test_scaffolds
CCOC(=O)c1c(C)oc2ncn(Cc3nc(C)cs3)c(=O)c12,test_scaffolds
CCOC(=O)c1cn(Cc2nc(C)cs2)c2nc(C)ccc2c1=O,test_scaffolds
Cc1nc(Cn2cnc3c(cnn3C(C)(C)C)c2=O)oc1C,test_scaffolds
CC(C)Nc1cccc(CNC(=O)C(O)c2ccccc2)c1,test_scaffolds
Cc1csc(CNc2ccn(C(C)c3ccccc3)n2)n1,test_scaffolds
O=C(Nc1ccnn1CC1CC1)c1cc(C2CC2)on1,test_scaffolds
O=C(Nc1ccnn1CC1CC1)c1ccccc1-n1cnnn1,test_scaffolds
COC(=O)Cc1cccc(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
O=C(NC1C2Cc3ccccc3C21)c1c(F)c(F)cc(F)c1F,test_scaffolds
Cc1nc(C)n(-c2ccccc2NC(=O)c2ccco2)n1,test_scaffolds
O=C(Nc1cnc(C2CC2)nc1)N1CCCC(Nc2ccccc2)C1,test_scaffolds
O=C(Nc1ccc(Cl)cc1Br)NC1CCC(O)CC1,test_scaffolds
CC(C)N1CCC(NC(=O)Nc2cc(C3CCC3)nn2C)C1=O,test_scaffolds
Cc1ccc2c(c1)C(NC(=O)NC1(c3noc(C)n3)CCCC1)CO2,test_scaffolds
Cc1cc(NC(=O)CCc2ncc(-c3ccccc3F)o2)cc(C)n1,test_scaffolds
COCc1ccc(C2NC3(CCCC3)C(=O)N2CC2CC2)o1,test_scaffolds
COc1cc(C(C)NCCc2cccs2)ccc1S(C)(=O)=O,test_scaffolds
CC(C)CC(NCc1cccs1)c1ccccn1,test_scaffolds
CC(NCCc1nnc2n1CCC2)c1cccc(OC(F)F)c1,test_scaffolds
COCCOc1ccc(CNC2Cc3ccccc3C2)cn1,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3nc(C(C)C)nn3C)[nH]n2)cc1,test_scaffolds
COc1cc(C(C)NC2CCCNC2=O)ccc1SC(F)F,test_scaffolds
Cc1cc(C)n(-c2ccc(C(C)Nc3ncccn3)cc2)n1,test_scaffolds
CCOCCC1(CNC(=O)c2ccc3cc[nH]c3c2)CCC1,test_scaffolds
CCOCCC1(CNC(=O)c2cc(C)n[nH]2)CCC1,test_scaffolds
CN(C)c1nc2cc(NC(=O)CNC(=O)c3cccs3)ccc2o1,test_scaffolds
CC(NCC1(c2ccc3c(c2)OCO3)CC1)c1cnccn1,test_scaffolds
Cc1cc(NC2CCCc3cn[nH]c32)nc(C2CC2)n1,test_scaffolds
COCc1nc(C)cc(NC2CCCc3cn[nH]c32)n1,test_scaffolds
CC1(C)CC(NC(=O)NCc2cscn2)c2ccc(F)cc2O1,test_scaffolds
Cc1cnn(CCCNC(=O)N2CCC(C(O)C(F)(F)F)CC2)c1,test_scaffolds
COc1ccc(Cl)cc1CCNC(=O)NC1CCc2[nH]ncc2C1,test_scaffolds
O=C(NCc1ccccc1OC1CCC1)NC1CCc2[nH]ncc2C1,test_scaffolds
O=C(c1nn(-c2ccc(F)cc2)c2c1CCCC2)N1CC(O)C1,test_scaffolds
O=C(c1ccc2c(c1)CCCN2C(=O)c1ccccc1)N1CC(O)C1,test_scaffolds
Cc1oc2c(F)c(F)c(F)c(F)c2c1C(=O)N1CC(O)C1,test_scaffolds
CCc1n[nH]c(=O)c(C(=O)N2CCOC3(CCCC3)C2)c1CC,test_scaffolds
CC(CNC(C)c1ccc(S(C)(=O)=O)cc1)c1cccs1,test_scaffolds
Cc1cccc(NC(=O)CN(C)C2CCN(S(C)(=O)=O)CC2)n1,test_scaffolds
CC(NCC(C)(O)c1cccs1)c1ccccc1F,test_scaffolds
CC(NCC(C)(O)c1ccsc1)c1ccc(-n2ccnc2)cc1,test_scaffolds
Cc1nc(C(C)(C)C)sc1C(C)NCc1ncnn1C,test_scaffolds
O=C1CC(CNC2CCSc3ccc(F)cc32)c2ccccc2N1,test_scaffolds
COc1ncccc1C(=O)NC1CCCc2cn[nH]c21,test_scaffolds
COc1ccccc1C(=O)NCCC(=O)Nc1ccc(F)nc1,test_scaffolds
CC1CCC(N(C(=O)NCc2nnc3n2CCCCC3)C2CC2)CC1,test_scaffolds
CCC1(CC)C(OC)CC1N(C)C(=O)NCc1ccnn1C,test_scaffolds
O=C(OC1CCCNC1=O)c1csc(-c2ccoc2)n1,test_scaffolds
COC(=O)C(NC1CCCCC1)c1cccc(C#N)c1,test_scaffolds
Cc1cc(C)nc(NC2CCOC3(CCCC3)C2)n1,test_scaffolds
Brc1cnc(NC2CCOC3(CCCC3)C2)nc1,test_scaffolds
Cc1ccnc(NC2CCOC3(CCCCC3)C2)n1,test_scaffolds
Cc1cc(=O)[nH]c(C(C)Sc2nnc(Cc3cccs3)n2C)n1,test_scaffolds
Fc1ccc(CNc2cccc(Cn3cnnc3)c2)c(Cl)c1,test_scaffolds
O=C(NCCc1cscn1)NCc1ccc(-c2ccccc2)o1,test_scaffolds
CCc1cc(C)c(C(=O)N2CCCC(CC(N)=O)C2)o1,test_scaffolds
Cc1cc(=O)[nH]c(C(C)Sc2nncn2Cc2ccco2)n1,test_scaffolds
Cc1ccc(F)c(OCC(=O)c2cc(C(N)=O)co2)c1,test_scaffolds
COCCCCCS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
Cn1cc(CCNC(=O)NC2CCOC3(CCCC3)C2)cn1,test_scaffolds
Cc1cc(C)n(CC(C)CNC(=O)NC2CCOC3(CCCC3)C2)n1,test_scaffolds
Cc1cc2ccccc2nc1NCC(=O)NCC(F)(F)F,test_scaffolds
Cc1ccc2c(c1)C(NC(=O)NC1CCOC3(CCCC3)C1)CO2,test_scaffolds
COc1cc(C)c(CN(C)C(=O)C(N)c2ccccc2)cc1OC,test_scaffolds
NC(C(=O)N1CCN(C(=O)CCC2CCCC2)CC1)c1ccccc1,test_scaffolds
CCCC(=O)Nc1ccc(OCC(=O)OC)c2ncccc12,test_scaffolds
Cc1cncc(C(=O)OCCN2CCCCCC2=O)c1,test_scaffolds
O=C(Cc1ccccc1Cl)NC(CCCO)c1ccccc1,test_scaffolds
COc1ccc(NC(=O)N(C)CC(F)F)c2cccnc12,test_scaffolds
Cc1cnc(C(NC(=O)N2CC(=O)NC3CCCCC32)C2CC2)s1,test_scaffolds
CC(CNC(=O)N1CC(=O)NC2CCCCC21)c1ccsc1,test_scaffolds
CCNc1nc(C(=O)NCc2cn(-c3ccccc3)nn2)cs1,test_scaffolds
CC(=O)c1csc(C(=O)Nc2ccc(Oc3cc(C)[nH]n3)cc2)c1,test_scaffolds
CC1(CO)CCCC1NC(=O)Cc1ccccc1C(F)(F)F,test_scaffolds
CC1(CO)CCCC1NC(=O)Cc1ccc(F)cc1F,test_scaffolds
O=C(CNC(=O)c1cc(Br)c[nH]1)Nc1ccccn1,test_scaffolds
O=C(Nc1ccc(F)cc1NC1CC1)c1ccncc1Cl,test_scaffolds
Cc1cc(CC(=O)Nc2ccc3nc(N4CCOCC4)oc3c2)n[nH]1,test_scaffolds
O=C(Cc1n[nH]c2ccccc12)NCCc1ccc(O)cc1,test_scaffolds
COc1ccc(COc2ccc(CC3CCC(=O)O3)cc2)cc1F,test_scaffolds
COCCn1cc(NCc2coc(-c3ccc(C)cc3)n2)cn1,test_scaffolds
O=C(NCC1CCOCO1)c1cc2ccccc2c2cccnc12,test_scaffolds
CCC(NS(=O)(=O)CC(C)c1ccccc1)c1noc(C)n1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)c1cnccn1,test_scaffolds
O=C(Cc1ccon1)N(Cc1ccc(O)cc1)CC1CC1,test_scaffolds
CC(=O)c1c(F)cc(F)cc1OCc1nccn1CC(F)(F)F,test_scaffolds
O=C(Nc1ccc(Oc2ccc(CO)cc2)cc1)c1ccncc1F,test_scaffolds
O=C(COc1cccc(N2CCCC2=O)c1)N1CCOC(CO)C1,test_scaffolds
O=C(NCc1ccc(O)c(F)c1)C(O)c1ccccc1,test_scaffolds
Cc1nsc(N2CCN(Cc3noc(-c4ccsc4)n3)CC2)n1,test_scaffolds
CC(C)(C)c1nnnn1CCCn1nnnc1C(C)(C)C,test_scaffolds
NC(=O)c1ccc(=O)n(CCCc2nc(-c3cccs3)no2)n1,test_scaffolds
CN(C(=O)c1ccc(Cl)c(N2CCNC2=O)c1)c1ccccn1,test_scaffolds
CN(C)c1ncncc1NC(=O)Cn1ccc2ccccc21,test_scaffolds
COc1ccccc1C(N)C(=O)N(C)Cc1ccc(SC)cc1,test_scaffolds
COCc1ccc(S(=O)Cc2noc(Cc3ccccc3)n2)cc1,test_scaffolds
O=S(Cc1nc(-c2ccco2)no1)c1cccs1,test_scaffolds
O=C(CS(=O)c1cccs1)N1CCc2ccccc21,test_scaffolds
COC(C(=O)N1CCN(c2cccc(O)c2)CC1)c1ccccc1,test_scaffolds
CCOC(=O)C1(C)CCCN1C(=O)c1csc(NC(C)=O)n1,test_scaffolds
O=C(CNc1cncc(OCc2ccccc2)n1)NC1CC1,test_scaffolds
CN1CCN(C(=O)C2CCCN2c2nc(C(F)(F)F)cs2)CC1,test_scaffolds
CCOC(=O)c1cncn(Cc2ccc(SC(F)F)cc2)c1=O,test_scaffolds
COC(=O)C(C)CN(Cc1ccccc1)c1ncccn1,test_scaffolds
NC(=O)CCN(Cc1ccccc1)c1nccc(C(F)(F)F)n1,test_scaffolds
CCN(Cc1ccc(C(=O)N(C)C)cc1)c1nccc(C)n1,test_scaffolds
CCN(Cc1ccc(C(=O)N(C)C)cc1)c1ncc(Cl)cn1,test_scaffolds
Cn1cc(CNc2cccc(OCCn3cccn3)c2)cn1,test_scaffolds
c1ccc(Cn2ccnc2CNc2cccc(N3CCOCC3)c2)cc1,test_scaffolds
OCc1ccccc1NCc1cnn(Cc2ccccc2Cl)c1,test_scaffolds
COC(=O)c1ncccc1OCc1sc(C)nc1C,test_scaffolds
CC(C)(C)OC(=O)Nc1ccc(NCc2ccco2)cc1,test_scaffolds
CCCC(=O)Nc1cccc(NCc2occc2C)c1,test_scaffolds
Cc1cc(C)n(-c2cccc(NCc3c[nH]nc3-c3cccnc3)c2)n1,test_scaffolds
Fc1cc(NCc2c[nH]nc2-c2cccnc2)ccc1-n1ccnc1,test_scaffolds
Cc1ccc(CNc2ccccc2CC(=O)N(C)C)o1,test_scaffolds
CS(=O)c1cccc(NCc2c[nH]nc2-c2c(F)cccc2F)c1,test_scaffolds
CCOc1ccc(Br)cc1NCc1ccc(CO)o1,test_scaffolds
CC(C)(C)n1cc(CNc2ccc(-n3ccnn3)cc2)cn1,test_scaffolds
CCc1ccc(CNc2cccc(C(=O)NCCO)c2)o1,test_scaffolds
CCn1cc(CNc2ccc(-n3nncc3C(F)(F)F)cc2)cn1,test_scaffolds
Cc1ccc(CNc2cccc(NC(=O)CO)c2)o1,test_scaffolds
CCOc1cc(NCc2ccc(CO)o2)ccc1C,test_scaffolds
Cc1cnc(-c2cccc(NCc3ccc(C#N)cc3)c2)o1,test_scaffolds
Cc1cc(C)n(Cc2cccc(NCc3ccc(CO)o3)c2)n1,test_scaffolds
Cc1n[nH]cc1CNc1ccc2c(c1)N(C(=O)OC(C)(C)C)CCC2,test_scaffolds
CC(=O)N(C)c1ccccc1NCc1ccc(C)o1,test_scaffolds
CC(=O)N(Cc1ccc(NCc2cccc3[nH]ccc23)cc1)C1CC1,test_scaffolds
Cc1nnc(-c2cccc(NCc3csc(C(C)(C)C)n3)c2)o1,test_scaffolds
CC1CN(Cc2cccc(NCc3cc[nH]c3)c2)CC(C)O1,test_scaffolds
CSc1ccc(NCc2ccc(CO)o2)cc1F,test_scaffolds
CS(=O)c1ccc(NCc2csc(-c3ccccn3)n2)cc1F,test_scaffolds
O=C1NCCCN1c1cccc(NCc2cnn(-c3ccccc3)c2)c1,test_scaffolds
Cc1cc(NC(=O)OC(C)(C)C)ccc1NCc1ccc(CO)o1,test_scaffolds
Cc1coc(-c2cc(NCc3c[nH]nc3-c3cccnc3)ccc2C)n1,test_scaffolds
Cc1coc(-c2cc(NCc3cccc(O)c3)ccc2C)n1,test_scaffolds
COc1nc(C)cc(C)c1-c1noc(CCc2cnn(C)c2)n1,test_scaffolds
Cc1ccccc1OC(C)C(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
O=C(c1ccncc1Cl)N1CCN(c2cccc(O)c2)CC1,test_scaffolds
COC(=O)c1ccc(C(=O)NCC(C)Cn2cccn2)o1,test_scaffolds
C=CCNc1ncc(C(=O)NCc2nc(-c3cccs3)no2)s1,test_scaffolds
O=C(c1cccc2cc[nH]c12)N(Cc1ccco1)CC1CCCO1,test_scaffolds
O=C(c1[nH]nc(C2CC2)c1Cl)N(Cc1ccco1)CC1CCCO1,test_scaffolds
CCNC(=O)N1CCN(c2nc(C)nc3[nH]ccc23)CC1,test_scaffolds
Cc1ccc2ncnc(NCCn3cnnc3C(C)C)c2c1,test_scaffolds
Cc1ccc(-c2n[nH]c(NS(=O)(=O)c3ccc(C#N)cc3)c2C)o1,test_scaffolds
CN(CC(=O)Nc1ccc(Br)cn1)c1ncccc1C#N,test_scaffolds
CC(c1cccc(O)c1)N(C)C(=O)CN1CCCCC1=O,test_scaffolds
Cc1ccc(CCC(=O)NCc2nc3cccc(C)c3n2C)o1,test_scaffolds
Cc1cccc2nc(CNC(=O)c3ccc(-n4cnnc4)cc3)n(C)c12,test_scaffolds
Cc1cccc2nc(CNC(=O)Cc3c(F)cccc3F)n(C)c12,test_scaffolds
Cc1ccc(C)c(C(=O)NC2CCN(C(=O)c3ccccn3)C2)c1,test_scaffolds
O=C(c1ccncc1F)N(CC(O)c1ccc(F)cc1)C1CC1,test_scaffolds
O=C(NC1c2ccccc2CC1O)C(O)c1ccccc1,test_scaffolds
CC(NC(=O)c1cc2ccccc2o1)C(O)c1ccc(F)cc1,test_scaffolds
CC(NC(=O)c1ccc2c(c1)CCO2)C(O)c1ccc(F)cc1,test_scaffolds
CCC(NC(=O)C1CCCO1)C(O)c1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1cc(CC(=O)N(CC(O)c2ccccc2)C2CC2)n[nH]1,test_scaffolds
Cc1cc(C(=O)CN(Cc2cccnc2)CC2CCCO2)c(C)[nH]1,test_scaffolds
Cc1cn(CC(C#N)CCC#N)c(=O)n1-c1ccc(Cl)cc1,test_scaffolds
CC(CC(O)c1ccccc1)Nc1nc2ccccc2c(=O)[nH]1,test_scaffolds
CC(C)N(C(=O)C#Cc1ccccc1)C1CCOCC1,test_scaffolds
Cc1nc2ccc(N(C)C(=O)c3ccncc3Cl)cc2[nH]1,test_scaffolds
CC(CNC(=O)N(C)C1CCC(CO)CC1)c1ccsc1,test_scaffolds
Cc1nc2ccc(N(C)C(=O)c3cc(C#N)c[nH]3)cc2[nH]1,test_scaffolds
NC(=O)CN(C(=O)Cc1ccc(O)cc1Cl)C1CCCC1,test_scaffolds
Cc1cc(N(Cc2ccccc2)CC(O)c2ccco2)ncn1,test_scaffolds
COc1cc2c(cc1CNc1nccnc1C#N)OC(C)C2,test_scaffolds
COCCOc1ncccc1NCc1ccccn1,test_scaffolds
Cc1cncc(NCc2c[nH]nc2-c2cccs2)c1,test_scaffolds
CC(C)c1ncc(C(=O)OCCn2nc3ccccn3c2=O)s1,test_scaffolds
CC(C)c1ncc(C(=O)Nc2c(F)cccc2-n2cccn2)s1,test_scaffolds
COc1cc2c(cc1CNC(=O)C(C)c1c(C)noc1C)OC(C)C2,test_scaffolds
Cc1cc(Sc2nccn2C)ccc1NC(=O)COC1(C)CCC1,test_scaffolds
CN(c1ncnc2[nH]cnc12)C1CCN(CC(F)(F)F)C1=O,test_scaffolds
Cc1cc(C)nc(N(C)C(CCO)c2ccccc2)n1,test_scaffolds
CCc1ccc(S(=O)(=O)N2CCCC2C(C)(C)O)cc1,test_scaffolds
CC(C)Oc1ccccc1CC(=O)NC1CCCCC12OCCO2,test_scaffolds
O=c1[nH]c(C2CCCO2)nc2cc(F)c(Oc3ccc(F)cc3)cc12,test_scaffolds
Cc1nc(NCC2(CO)COC2)nc(N(C)C)n1,test_scaffolds
Cc1ccc(C(N)=O)cc1OC(=O)c1cc(F)c(F)cc1F,test_scaffolds
Cc1cc(C)nc(NC(=O)c2cc(-c3cccnc3)on2)c1,test_scaffolds
CC(NC(=O)c1ccccc1Cl)C(O)Cc1ccccc1,test_scaffolds
N#Cc1ccc(C(C(N)=O)N2CCC2c2ccc(Cl)cc2)cc1,test_scaffolds
O=C(OCc1nc2ccccc2o1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
CC1CCN(CC(O)CN2CCOCC2)c2ccccc21,test_scaffolds
Cc1cc(C(=O)N2CCN(CCSc3ccc(F)cc3)CC2)on1,test_scaffolds
Cc1nnc(-c2cccc(C#N)c2)n1CCN(C)c1ccccc1,test_scaffolds
COC(=O)C(C)c1c(C)nn(Cc2noc(C(C)C)n2)c1C,test_scaffolds
COC(=O)C(C)c1c(C)nn(Cc2nc(C)no2)c1C,test_scaffolds
O=C(Nc1ncccn1)C1CCN(c2ccc3nccn3n2)CC1,test_scaffolds
c1ccc(-n2nc(CNc3ccc4nccn4n3)c3c2CCC3)cc1,test_scaffolds
FC(F)(F)c1ccnc(N2CCN(c3ccc4nccn4n3)CC2)n1,test_scaffolds
O=C(CC1CCCCC1)NC1CCN(c2ccc3nccn3n2)CC1,test_scaffolds
Cc1ccsc1C1CC1C(=O)Nc1nc(C(C)C)nn1C,test_scaffolds
CC(=O)N(C)c1ccc(NCc2cccc(-c3ccccn3)c2)cc1,test_scaffolds
Cc1cc(O)c(C(C)C)cc1NC(=O)c1nccn2ccnc12,test_scaffolds
Cc1cc(O)c(C(C)C)cc1NC(=O)c1c(C)nn2cccnc12,test_scaffolds
Cc1cc(C#N)ccc1C(=O)Oc1ccc(C(=O)N(C)C)cc1,test_scaffolds
Cc1ccc(C(N)=O)cc1OC(=O)c1ccc(C#N)cc1C,test_scaffolds
CC(C#N)(COc1ccc(F)c(F)c1)NC(=O)c1csnn1,test_scaffolds
Cc1ccc(N2CCCC2COC(=O)c2n[nH]c3c2CCCC3)nn1,test_scaffolds
C#Cc1cccc(N(CC)CC(=O)NCC2CCCO2)c1,test_scaffolds
Cc1ccccc1OCCN1CCC2(C1)OCCO2,test_scaffolds
CN(Cc1ccncc1)C(c1ccccc1)c1ccccn1,test_scaffolds
CN1CCN(CC(O)COCC2CCCO2)c2ccc(F)cc21,test_scaffolds
O=C1CCCN1CCC1CN(CC(F)(F)F)c2ccccc21,test_scaffolds
Cn1cc(C#N)cc1C(=O)N1CCCC1C(C)(C)O,test_scaffolds
Cc1nc(Cc2ccccc2)sc1C(=O)N1CCCC1C(C)(C)O,test_scaffolds
CC(=O)NCc1ccc(C(=O)NCC2(C)OCCO2)cc1,test_scaffolds
COCCS(=O)(=O)c1ccc(C(=O)NCC2(C)OCCO2)cc1,test_scaffolds
COc1cccc(N2CCN(C3CC(C)OC3=O)CC2C)c1,test_scaffolds
O=C(NC(c1ccccc1)c1cccnc1)C1OCCc2ccccc21,test_scaffolds
CCC(NC(=O)C1CCc2nnc(C)n2C1)c1c(C)nn(C)c1C,test_scaffolds
CC(CNC(=O)c1ccn2cncc2c1)Cn1cccn1,test_scaffolds
O=S(=O)(Cc1cccc(F)c1)N1CCCC(CO)C1,test_scaffolds
CC(CO)NS(=O)(=O)c1ccc(Cl)c2ncccc12,test_scaffolds
O=S(=O)(Cc1ccc(Br)cc1)NCC1(O)CCCC1,test_scaffolds
O=S(=O)(Cc1cccc(C(F)(F)F)c1)NCC1(O)CCCC1,test_scaffolds
CC(C)CC(CO)NS(=O)(=O)c1cccc2cccnc12,test_scaffolds
Cc1ccc2cccc(S(=O)(=O)N(C)Cc3ccc(O)cc3)c2n1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)N1CCCC1CO,test_scaffolds
O=S(=O)(c1c(Cl)cccc1C(F)(F)F)N1CCCC1CO,test_scaffolds
Nc1c(Cl)cc(S(=O)(=O)N2CCCC2CO)cc1Cl,test_scaffolds
Cn1cc(S(=O)(=O)NCC(O)Cc2ccccc2)cn1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCC(O)C2)c(C)cc1Br,test_scaffolds
O=S(=O)(c1ccc(F)cc1C(F)(F)F)N1CCC(O)C1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)N1CCC(O)C1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCC(O)C2)c(F)c1,test_scaffolds
O=S(=O)(c1cc(F)c(F)cc1F)N1CCC(O)C1,test_scaffolds
Cc1cc(Br)cc(C)c1S(=O)(=O)N1CCC(O)C1,test_scaffolds
O=S(=O)(Cc1ccccc1)Nc1cccc(C(F)(F)F)n1,test_scaffolds
O=S(=O)(Cc1ccon1)N(CCCO)C1CCc2ccccc21,test_scaffolds
CC(C)CCC(C)(O)CNS(=O)(=O)c1c[nH]c2ncccc12,test_scaffolds
Cn1cc(S(=O)(=O)NCC(C)(O)c2ccsc2)cn1,test_scaffolds
N#Cc1ccc(S(=O)(=O)NCC2CCCC(O)C2)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC2CCCC(O)C2)cc1Cl,test_scaffolds
Cc1ccc(C(C)(O)CNS(=O)(=O)C2=Cc3ccccc3CC2)o1,test_scaffolds
O=S(=O)(c1ccc(F)cc1Cl)N1CCC(O)(C(F)(F)F)C1,test_scaffolds
Cn1cc(S(=O)(=O)NCCC(O)c2ccccc2)cn1,test_scaffolds
O=S(=O)(NCC1(CO)CC1)c1c(F)cccc1Br,test_scaffolds
CC(C)C(CO)NS(=O)(=O)c1cccc2ncccc12,test_scaffolds
CC(O)C1CCCN(S(=O)(=O)N2CCCCCC2)C1,test_scaffolds
CC(O)C1CCCN(S(=O)(=O)Cc2cccc(C#N)c2)C1,test_scaffolds
CC(O)CC1CCCN1C(=O)Nc1ccnn1C(C)C,test_scaffolds
Cc1ccc(CCC(=O)N2CCN(C(=O)c3ccncc3)CC2)o1,test_scaffolds
CCN(CC)C(=O)Nc1ccc(C(C)NC(=O)C2CC2(C)C)cc1,test_scaffolds
CCOC(=O)C(C)NC(=O)c1occc1-c1ccc(F)cc1,test_scaffolds
CNC(=O)c1cccc(CCC(=O)N2CCC(n3cccn3)CC2)c1,test_scaffolds
Cc1cc(OCc2nnc(-c3cccs3)o2)c(C#N)c(C)n1,test_scaffolds
CCN(Cc1ccoc1)C(=O)c1cc(NC(=O)N(C)C)ccc1Cl,test_scaffolds
COC(=O)C1(c2ccccc2)CCN(c2ncccc2C#N)CC1,test_scaffolds
O=C(Cc1ccccn1)N1CCN(c2cnc3ccccc3n2)CC1,test_scaffolds
N#CCCN(Cc1ccco1)S(=O)(=O)c1cc(Cl)cnc1N,test_scaffolds
Cn1nccc1CNS(=O)(=O)c1cc(Cl)cnc1N,test_scaffolds
COc1ccc2nc(C3CC3)cc(C(=O)NCc3noc(C)n3)c2c1,test_scaffolds
CC(c1ccco1)N(C)S(=O)(=O)c1cc(Cl)cnc1N,test_scaffolds
COC(=O)Cc1ccccc1CN(C)c1c(C)noc1C,test_scaffolds
NC(=O)C1CCC(CNC(=O)CCc2ccc(F)cc2F)O1,test_scaffolds
Cc1nnc(CN2CCN(C3c4ccccc4-c4ccccc43)CC2)o1,test_scaffolds
COCC(O)CNC(=O)c1occc1-c1ccc(F)cc1,test_scaffolds
O=C(c1cc[nH]c(=O)c1)N1CCCCCC1CC(O)c1ccco1,test_scaffolds
Cc1noc(C)c1C(C)CNC(=O)Nc1cccc2cccnc12,test_scaffolds
Cc1noc(C)c1C(C)CNC(=O)N1CCCC(CC(N)=O)C1,test_scaffolds
Cc1cc(NC(=O)N2CCC(C)CC(C)C2)n(Cc2ccccn2)n1,test_scaffolds
Cc1noc(C)c1C(C)CNC(=O)C1CCCN(CC(F)(F)F)C1,test_scaffolds
Cc1cn2c(CCC(=O)NCC(C)c3c(C)noc3C)csc2n1,test_scaffolds
Cc1cc(C(=O)NCC(C)c2c(C)noc2C)[nH]c(=O)n1,test_scaffolds
Cc1noc(C)c1C(C)CNC(=O)COc1ccccc1O,test_scaffolds
CC(C)n1cc(C#N)c(NC(=O)NCCOc2ccccc2)n1,test_scaffolds
CCOc1cc(Cl)ccc1CNC(=O)CN1CCCCC1=O,test_scaffolds
O=C(c1ccc2nccnc2c1)N1CCC(C2CCOCC2)CC1,test_scaffolds
CN(C)c1ncc(NC(=O)CC2(O)CCCCC2)cn1,test_scaffolds
Cc1nc(C(=O)OCC2CN(Cc3ccccc3)CCO2)c(C)s1,test_scaffolds
CC(O)CC1CCCN1C(=O)c1cccc2[nH]ccc12,test_scaffolds
O=C(NCc1ccc(F)c(CO)c1)C1CCCN(CC(F)(F)F)C1,test_scaffolds
CCS(=O)c1ccccc1C(=O)NCC1(O)CCc2ccccc21,test_scaffolds
Cn1ncc2c(Nc3ncc(-c4ccccc4)s3)ncnc21,test_scaffolds
CC(OCC(O)CNc1ncnc2ncccc12)c1ccccc1,test_scaffolds
CC(C)N(CC(C)(C)O)C(=O)NCCc1cccc2cccnc12,test_scaffolds
Cc1noc(C)c1C(C)CNC(=O)NC1c2ccccc2CC1O,test_scaffolds
O=C(NCC1(C2CC2)CC1)N1CCCN(CC(F)(F)F)CC1,test_scaffolds
O=c1[nH]c2ccccc2c(=O)n1Cc1ccccc1N1CCOCC1,test_scaffolds
CN(Cc1cc(Br)cs1)C(=O)c1cccc(F)n1,test_scaffolds
Cc1cccc(C(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)n1,test_scaffolds
CCc1ccc(C(=O)NC(C)CC(=O)c2cccs2)o1,test_scaffolds
Cc1cc(C(=O)N(C)CCCc2nc3ccccc3[nH]2)ncn1,test_scaffolds
Cc1nnccc1C(=O)N(C1CC1)C(C)c1ccc(Cl)cc1,test_scaffolds
CC(C(=O)NC1CC1)N1CCN(C(=O)NCCC2=CCCC2)CC1,test_scaffolds
CCN(Cc1cccc2c1OCO2)C(=O)c1ccc2c(c1)ncn2C,test_scaffolds
COc1cc(F)c(C(=O)NCCC2=CCCC2)cc1OC,test_scaffolds
CN1CC(C(=O)NC(CC2CCOC2)c2ccccc2)CC1=O,test_scaffolds
c1ccc2c(c1)CCC21CN(CCc2ccncc2)CCO1,test_scaffolds
CS(=O)(=O)c1ccc(F)c(C(=O)NCCC2=CCCC2)c1,test_scaffolds
O=C(Nc1nc(N2CCOCC2)ns1)c1cc2ccccc2[nH]1,test_scaffolds
O=C(NCCC1=CCCC1)N1CCCN(CC(F)(F)F)CC1,test_scaffolds
C#CCN(CC1CC1)C(=O)c1ccn2cncc2c1,test_scaffolds
Cc1[nH]c(=O)ccc1C(=O)NC(CC1CCOC1)c1ccccc1,test_scaffolds
Cc1cc(N(CC2CCC2)S(=O)(=O)c2cccc(C#N)c2)no1,test_scaffolds
CCCCc1noc(Cn2ncc(Cl)c2C)n1,test_scaffolds
Fc1ccc(Cl)cc1CNc1cccc(Cn2cnnc2)c1,test_scaffolds
Cn1ncnc1CCNCc1cc(Cl)ccc1F,test_scaffolds
N#Cc1cc(F)ccc1NC(=O)NCCc1ccc(O)cc1,test_scaffolds
COc1csc(C(=O)Nc2ccc(-c3nnc(N(C)C)o3)cc2)c1,test_scaffolds
Cn1cc(C(=O)CC2CCCN2C(=O)c2noc3c2CCCC3)cn1,test_scaffolds
CC(=O)N(C)CCc1nc(-c2ccc(NC(N)=O)cc2)cs1,test_scaffolds
CCc1sc(CCN(C)C(C)=O)nc1-c1ccccc1,test_scaffolds
Cc1noc(C)c1C(C)Cc1nc(CNC(=O)c2ccccc2)no1,test_scaffolds
Cc1ccsc1CN(C)CCS(=O)(=O)c1cccc(C#N)c1,test_scaffolds
CC(C)n1cnc(S(=O)(=O)N2CCCC2c2cccs2)c1,test_scaffolds
CC(CNS(=O)(=O)C1CCOCC1)c1nc2ccccc2s1,test_scaffolds
COc1ccc2cccc(CC(=O)N(C)Cc3cnccn3)c2c1,test_scaffolds
CC(NC(=O)C(OC(C)(C)C)c1ccccc1)c1cnn(C)c1,test_scaffolds
c1ccc(CSc2cncc(NC3CCCn4ncnc43)n2)cc1,test_scaffolds
COc1ccc2cccc(CC(=O)NC(C)CCn3cncn3)c2c1,test_scaffolds
Cc1ccc(CC(=O)N2CCCC2CC(=O)c2cccs2)o1,test_scaffolds
OCCOc1ccc(NCc2c[nH]nc2-c2cccs2)cn1,test_scaffolds
OCCOc1ccc(NCc2ccc3c(c2)CCO3)cn1,test_scaffolds
CC(Cc1ccccc1Cl)C(=O)NCC1CCC(C(N)=O)O1,test_scaffolds
COc1ccc2cccc(CC(=O)NCC(O)c3cnn(C)c3)c2c1,test_scaffolds
COc1ccc2cccc(CC(=O)NCCc3cnn(C)c3C)c2c1,test_scaffolds
Cc1nc(N2CCN(C(=O)NC(C)c3ccncc3)CC2)sc1C,test_scaffolds
CC1COCCN1C(=O)NCCC1=CCOCC1,test_scaffolds
Cc1cc(CC(=O)N2CCC(Oc3ccccc3Cl)CC2)n[nH]1,test_scaffolds
Cc1nc(N2CCN(C(=O)c3csnn3)CC2)sc1C,test_scaffolds
COc1cccc2c1CCCCN2C(=O)c1cnccn1,test_scaffolds
COc1cccc2c1CCCCN2C(=O)c1ccncc1F,test_scaffolds
CCN(CCc1nccs1)C(=O)c1cc(Br)c[nH]1,test_scaffolds
Cc1ccc(Cn2cccc(NC(=O)c3csnn3)c2=O)cc1,test_scaffolds
Cc1ccc(Cn2cccc(NC(=O)c3ccsc3)c2=O)cc1,test_scaffolds
Cc1nonc1C(=O)Nc1cccc(-c2ncco2)c1,test_scaffolds
COC(=O)c1c(C)ccc(F)c1NC(=O)CC(C)c1c(C)noc1C,test_scaffolds
CN(C(=O)CCC(C)(C)c1ccccc1)c1ncccc1F,test_scaffolds
Cc1cnc(NC(=O)c2nc3nccc(C)n3n2)c(Br)c1,test_scaffolds
COC(C(=O)N(Cc1ccccc1)CC(F)F)c1ccccc1,test_scaffolds
CC(C)(C)OC(C(=O)NC1C=CC(CO)C1)c1ccccc1,test_scaffolds
CCc1n[nH]c(=O)c(CNC(=O)NCC#Cc2ccccc2)c1CC,test_scaffolds
Cc1nc(CCNC(=O)N(C)C(C)Cc2ccc(O)cc2)cs1,test_scaffolds
Cc1csc(C(C)NC(=O)N2CCCC2C(=O)NC2CC2)n1,test_scaffolds
CCc1n[nH]c(=O)c(CNC(=O)NC(C)c2c(C)noc2C)c1CC,test_scaffolds
Cc1ccc(C)c(C(O)Cn2nc(C(F)(F)F)ccc2=O)c1,test_scaffolds
c1csc(-c2oncc2CSc2nc(C3CC3)n[nH]2)c1,test_scaffolds
CC(C)Cc1noc(COc2ccccc2-c2nc[nH]n2)n1,test_scaffolds
Cn1ncc(COc2ccccc2-c2nc[nH]n2)c1C(F)(F)F,test_scaffolds
CC(=O)c1ccc(NC(=O)NC2C3CCOC3C23CCCC3)cc1,test_scaffolds
CN1CCC(NC(=O)c2cc(C#N)c[nH]2)C1c1ccc(Cl)c(F)c1,test_scaffolds
Cc1ncc(S(=O)(=O)N2CCCCC2CCOC(C)C)s1,test_scaffolds
CC(C)N(c1cnn(C)c1)S(=O)(=O)c1cncc(Cl)c1,test_scaffolds
COc1cc(CNc2ccc(N3CCCC3=O)cn2)ccc1F,test_scaffolds
COc1cc(CNC2CCCN(CC(F)(F)F)C2=O)ccc1F,test_scaffolds
Cc1nc(C2CCN(C(=O)c3cccc(OC(C)C)n3)CC2)no1,test_scaffolds
CCc1nn(C)c(CC)c1CNC(=O)NCC1Cc2ccccc2O1,test_scaffolds
CC(NC(=O)NCCc1cnn(C)c1)C1COc2ccccc21,test_scaffolds
Cc1ccc(C2CN(C(=O)NCC(C)c3cccs3)CCO2)o1,test_scaffolds
CCc1nn(C)c(CC)c1CNC(=O)NC(C)Cc1cc(C)[nH]n1,test_scaffolds
Cc1cc(CC(C)NC(=O)NC2C3CCOC3C23CCCC3)n[nH]1,test_scaffolds
COC1CCC2OCCN(C(=O)Cc3cccc(C)c3)C2C1,test_scaffolds
COC(=O)C(Cc1ccc(F)cc1)NC(=O)Cc1cc(C)[nH]n1,test_scaffolds
CCc1noc(C)c1NC(=O)c1ccc(Cn2ccccc2=O)o1,test_scaffolds
Cc1cnccc1CCNC(=O)Nc1ccccc1-c1ccncc1,test_scaffolds
Cc1cnccc1CCNC(=O)Nc1cccc(Oc2ccncc2)c1,test_scaffolds
Cc1ccc(C2CN(C(=O)Nc3cccn(C)c3=O)CCO2)o1,test_scaffolds
CCc1nn(C)c(CC)c1CNC(=O)Nc1nc(COC)cs1,test_scaffolds
CN(CC1CCCC1O)C(=O)Nc1cccc2c1CCN2C,test_scaffolds
CCc1nn(C)c(CC)c1CNC(=O)Nc1cc(C2CCC2)nn1C,test_scaffolds
Cc1cnccc1CCNC(=O)NC1CCc2c(F)cccc21,test_scaffolds
O=C(NC1CCc2c(O)cccc21)NC1C2CCOC2C12CCCC2,test_scaffolds
CC(NC(=O)NCCc1nnc2n1CCC2)C1COc2ccccc21,test_scaffolds
CC(=O)c1cccc(COC(=O)C2(C#N)CCCC2)c1,test_scaffolds
CC(=O)c1cccc(COC(=O)c2cncc(C)c2)c1,test_scaffolds
CC(=O)c1cccc(COC(=O)c2cccnc2C)c1,test_scaffolds
CC(=O)c1cccc(COC(=O)c2cccnc2)c1,test_scaffolds
COc1ncncc1NC(=O)c1cc(-c2ccccn2)ccc1Cl,test_scaffolds
Cc1c(C(=O)Nc2cnc(N(C)C)nc2)cccc1-c1ccccn1,test_scaffolds
CCc1cccnc1NC(=O)c1ccc(OC)c(-c2ccccn2)c1,test_scaffolds
COc1cccnc1N(C)C(=O)c1cccc(-c2ccccn2)c1C,test_scaffolds
Cc1cnc(CCN(C)C(=O)C(C)n2cnc3ccccc32)s1,test_scaffolds
O=C(NCc1ccccc1CS(=O)(=O)N1CCCC1)c1ccc[nH]1,test_scaffolds
CCc1oc(C(=O)NCC2(O)CCOC2)cc1C,test_scaffolds
O=C(COc1nnc(-c2ccccc2)o1)c1ccc2c(c1)COC2,test_scaffolds
N#Cc1c(F)cccc1OCC(=O)NCC1CCC1,test_scaffolds
Cc1cc(C(=O)Nc2cc(-c3cccnc3)n[nH]2)c(C)o1,test_scaffolds
CCSc1ccccc1OCC(=O)N1CCCCC1,test_scaffolds
Cn1cc(S(=O)(=O)Oc2cccc(F)c2C#N)cn1,test_scaffolds
O=c1c(F)cn(C2CCCO2)c(=O)n1CC(O)c1ccccc1,test_scaffolds
OC(COCc1ccco1)Cn1ccc(-c2ccc(F)cc2)n1,test_scaffolds
N#Cc1ccc(OCC(O)Cn2ccc(-c3ccsc3)n2)cc1,test_scaffolds
OC(COCc1cccs1)Cn1nccc1-c1ccncc1,test_scaffolds
O=C(CCn1cc(-n2cccc2)cn1)Nc1ccccc1,test_scaffolds
Cn1ncc2cnn(CCS(=O)(=O)c3ccccc3)c2c1=O,test_scaffolds
Cn1ncc2cnn(CCC(=O)Nc3cccc(Cl)c3)c2c1=O,test_scaffolds
Cn1ncc2cnn(CCC(=O)Nc3ccccc3)c2c1=O,test_scaffolds
Cc1cc(NC(=O)CCn2ncnc2-c2cccnc2)no1,test_scaffolds
CS(=O)c1ncn(CCC(=O)Nc2cccc(Cl)c2)n1,test_scaffolds
CS(=O)c1ncn(CCC(=O)Nc2cccc(C(F)(F)F)c2)n1,test_scaffolds
CCCc1nn(CC(O)c2cccc(Cl)c2)c(=O)o1,test_scaffolds
Cc1ccc(Cl)c(OCC(O)CN2CCOCC2)c1,test_scaffolds
NC(=O)c1cccc(OCC(O)Cc2ccccc2C(F)(F)F)c1,test_scaffolds
Cc1nc(-c2ccc(OCC(C)(C)O)cc2)cs1,test_scaffolds
CC(=O)N(CCc1nc(-c2cccc(C#N)c2)cs1)C(C)C,test_scaffolds
CC(=O)N(CCc1nc(-c2ccc(F)cc2F)cs1)C(C)C,test_scaffolds
O=S(=O)(Nc1nnc(C(F)F)s1)c1cc2ccccc2o1,test_scaffolds
CNS(=O)(=O)c1cc(-c2nc(-c3cnn(C)c3)no2)co1,test_scaffolds
CNS(=O)(=O)c1cc(-c2nc(Cc3ccc(F)cc3)no2)co1,test_scaffolds
CN(Cc1ccc(F)c(F)c1)C(=O)c1cccc(-n2ccnn2)c1,test_scaffolds
CCN(CCO)C(=O)c1ccc2ccc(Cl)cc2n1,test_scaffolds
CCOC(=O)c1sc(C=Cc2cnn(C)c2C)nc1C,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)NC(C)Cc2ccsc2)co1,test_scaffolds
Cc1cnn(Cc2cc(C(=O)Nc3n[nH]c(-c4ccoc4)n3)no2)c1,test_scaffolds
N#CC(NC(=O)c1csc(C2CCCO2)n1)c1ccccc1Cl,test_scaffolds
O=C(NCCNc1ccccc1)c1cccc(-n2ccnn2)c1,test_scaffolds
CCC(NC(=O)c1cccc(-n2ccnn2)c1)c1ncc(C)s1,test_scaffolds
CNC(=O)C1CCCCN1S(=O)(=O)Cc1ccc(F)c(Cl)c1,test_scaffolds
CC(C)N(Cc1cc2c(s1)CCC2)S(=O)(=O)CC#N,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)N(C)C(C)Cc2cccs2)co1,test_scaffolds
CC(O)C1CCN(S(=O)(=O)Cc2ccc(F)c(Cl)c2)CC1,test_scaffolds
O=C(CCC(=O)NC1CCCC1)NCc1c(F)c(F)cc(F)c1F,test_scaffolds
C#CCOCCC(=O)Nc1cnccc1-c1cccc(F)c1,test_scaffolds
CC1(CO)CCCN(S(=O)(=O)Cc2ccc(F)c(Cl)c2)C1,test_scaffolds
Cc1cscc1C(=O)N1CCOCC1CC(=O)c1ccco1,test_scaffolds
CC(C)c1nc(C(=O)N2CCOCC2CC(=O)c2ccco2)cs1,test_scaffolds
O=C(CC1COCCN1C(=O)c1ccc(Cl)cn1)c1ccco1,test_scaffolds
O=C(CCC(=O)NC1CCCC1)NCC1C2CCc3ccccc3C21,test_scaffolds
Cc1cnn(Cc2cc(C(=O)NC3C4CCc5ccccc5C43)no2)c1,test_scaffolds
Cc1noc(C)c1CN(C(=O)c1cccc(-n2ccnn2)c1)C1CC1,test_scaffolds
Cc1c(CNc2ccc3[nH]ncc3c2)cc(C#N)n1C,test_scaffolds
c1cn2c(CNc3ccc4[nH]ncc4c3)cnc2cn1,test_scaffolds
COC(=O)c1cc(CNc2ccc3[nH]ncc3c2)c[nH]1,test_scaffolds
Cc1nc(-c2cccc(NCc3cnc4cnccn34)c2)n[nH]1,test_scaffolds
Cc1ncc(CNc2cccc(-c3nc(C4CC4)n[nH]3)c2)s1,test_scaffolds
COC(=O)c1cc(CNc2cccc(-c3nc(C4CC4)n[nH]3)c2)c[nH]1,test_scaffolds
CC(C)C(=O)NCCCNC(=O)NCc1ccnc2ccccc12,test_scaffolds
Cc1nc(C(C)C)sc1C(C)N(C)C(=O)c1cc[nH]c1C,test_scaffolds
Cc1ncsc1C(=O)N(C)C(C)c1sc(C(C)C)nc1C,test_scaffolds
N#CC1(C(=O)Nc2cnn(-c3ccccc3Br)c2)CCC1,test_scaffolds
CC1CN(C)CC(C)N1C(=O)c1ccncc1Cl,test_scaffolds
CC(=O)NCc1ccccc1CS(=O)(=O)N1CCC(C)CC1,test_scaffolds
CCC(=O)NCc1ccccc1CS(=O)(=O)N1CCC(C)CC1,test_scaffolds
CCOc1ccc(Cl)cc1CCNC(=O)Cn1ccccc1=O,test_scaffolds
CCOc1ccc(Cl)cc1CCNC(=O)C1CCCO1,test_scaffolds
CCOc1ccc(Cl)cc1CCNC(=O)C1CCCc2[nH]ncc21,test_scaffolds
CCOc1ccc(Cl)cc1CCNC(=O)c1ncoc1C,test_scaffolds
Cc1[nH]ccc1C(=O)N(C)c1ccc2c(c1)OCO2,test_scaffolds
Cc1cc(NC(=O)NC2CCc3[nH]ncc3C2)nnc1C,test_scaffolds
CC(C)Cc1cnc(NC(=O)NC2(C)CCOC2)s1,test_scaffolds
Cc1ccc(C)c(-n2ncc(NC(=O)NC3(C)CCOC3)c2C)c1,test_scaffolds
CC(=O)N1CCCCC1C(=O)NCCc1csc2ccccc12,test_scaffolds
Cc1cc(C(C)NC(=O)N2CCC(C3(C)OCCO3)CC2)c(C)o1,test_scaffolds
O=C(NCCC1Cc2ccccc2C1)N1CCC2(C1)OCCO2,test_scaffolds
CCC1c2ccccc2CCN1C(=O)CCc1c(C)nc(=O)[nH]c1C,test_scaffolds
CC(NC(=O)Cc1cccc(O)c1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(c1ccccn1)N1CCC(Nc2ncccc2C(F)(F)F)C1,test_scaffolds
O=S(=O)(Cc1ccc(F)c(Cl)c1)NCC1CCCC1O,test_scaffolds
O=S(=O)(NCC1CCCC1O)c1cnc2ccsc2c1,test_scaffolds
CCC(C)n1cnc(S(=O)(=O)N2CC=C(C(F)(F)F)CC2)c1,test_scaffolds
CC(NC(=O)c1cccc2c1oc(=O)n2C)c1csc(C2CC2)n1,test_scaffolds
CCC(NC(=O)NC1CCN(C)C1=O)c1c(C)noc1C,test_scaffolds
O=C(NCC1(O)CCOCC1)c1cnn(-c2ccc(F)cc2F)c1,test_scaffolds
O=C(CN(Cc1ccccc1)c1ccccc1)N1CCC(O)C1,test_scaffolds
CC(C)(C(=O)NC1CCN(C2CCOCC2)C1=O)C1CCCC1,test_scaffolds
O=C(NC1CCC(CO)CC1)c1ccncc1F,test_scaffolds
Cc1nn(C)c(C)c1OCC(=O)NC1CCCCC1O,test_scaffolds
O=C(C(O)c1ccccc1)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
O=C(c1ccc[nH]1)N(CCCO)Cc1cccc(Cl)c1,test_scaffolds
CCn1cc(C(=O)NCc2ccn(-c3c(F)cccc3F)n2)cn1,test_scaffolds
Cn1c(=O)oc2c(C(=O)Oc3ccc(-c4ncc[nH]4)cc3)cccc21,test_scaffolds
Cn1cc(C(CO)NC(=O)NCC23CC4CC(CC(C4)C2)C3)cn1,test_scaffolds
O=C(c1ccncc1)N1CCN(c2ccc(F)cc2Cl)CC1,test_scaffolds
O=C1CCC(C(=O)N2CCN(c3ccc(F)cc3Cl)CC2)N1,test_scaffolds
CCc1ncc(C(=O)Nc2ccncc2F)s1,test_scaffolds
O=C(CCc1nc[nH]n1)N1CCc2ccccc2C1Cc1ccccc1,test_scaffolds
Cn1cc(CCC(=O)Nc2ccc(C(N)=O)nc2)c2ccccc21,test_scaffolds
N#CC1(NC(=O)c2ccc3nnnn3c2)CCCCCC1,test_scaffolds
N#CC1(NC(=O)c2ncoc2-c2ccco2)CCOCC1,test_scaffolds
N#CC1(NC(=O)CCOc2ccc3ccccc3c2)CCOCC1,test_scaffolds
CCNC(=O)c1cc(NC(=O)c2occc2C)nc2ccccc12,test_scaffolds
C#CCN(Cc1nnc(C2CC2)o1)CC(F)(F)F,test_scaffolds
CCCc1n[nH]c(SCc2csc(C3CCCO3)n2)n1,test_scaffolds
CC(CO)N1CCN(c2cc(NCC3CC3)ncn2)CC1,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)c2cnc3ccc(F)cc3c2)c1,test_scaffolds
Cc1nc(COc2cccc(C(=O)Nc3cccc4cn[nH]c34)c2)no1,test_scaffolds
CC1CN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)C(C)CO1,test_scaffolds
CC1(CO)CCCC1NS(=O)(=O)c1cccc2cnccc12,test_scaffolds
O=S(=O)(c1c[nH]cn1)N1CCCC(c2nnc3ccccn23)C1,test_scaffolds
CC(O)C1CCCCN1S(=O)(=O)c1cccc2cnccc12,test_scaffolds
Cc1ocnc1COc1cccc(NC(=O)OC(C)(C)C)c1,test_scaffolds
NC(=O)Cc1ccccc1OCc1coc(-c2c(F)cccc2F)n1,test_scaffolds
NC(=O)Cc1ccccc1OCc1noc(C2CCCCC2)n1,test_scaffolds
NC(=O)Cc1ccccc1OCC(=O)N1CCCCC1,test_scaffolds
Cn1cnn(CC(=O)N2CCc3sccc3C2)c1=O,test_scaffolds
Cn1cnn(Cc2nnc(-c3cccs3)o2)c1=O,test_scaffolds
CC(=O)N(c1nc(-c2nc3ccc(F)cc3n2C)cs1)C1CC1,test_scaffolds
COC(=O)c1ccc2c(c1)nc(-c1ccc(-n3cncn3)cc1)n2C,test_scaffolds
CC1(NC(=O)Nc2nc(-c3cccc(F)c3)cs2)CCOCC1,test_scaffolds
Cn1ncc(NC(=O)Nc2ccc(F)cc2)c1C(F)F,test_scaffolds
Cc1[nH]c(-c2cccc(Cl)c2)nc1C(=O)N(C)Cc1ccccn1,test_scaffolds
CCS(=O)(=O)NCC(=O)N1CCC(c2cc3ccccc3[nH]2)CC1,test_scaffolds
Cc1cc(CNC(=O)NCc2cnn(C)c2C)c(C)s1,test_scaffolds
CNC(=O)C1CCCCC1NC(=O)NCc1nc(C)sc1C,test_scaffolds
O=C(c1cc(C2CCCCC2)n[nH]1)N1CCCCC1C1OCCO1,test_scaffolds
Cc1c(CCC(=O)N(Cc2ccco2)c2cccc(F)c2)cnn1C,test_scaffolds
CC(C)n1ncc2c(=O)[nH]c(C=Cc3cc(C#N)cs3)nc21,test_scaffolds
O=C(CN1CCN(C(=O)c2cnc3ccc(F)cc3c2)CC1)C1CC1,test_scaffolds
C=CC(CC(=O)N1CCC(=O)Nc2ccccc21)c1ccccc1,test_scaffolds
CN(C)C(=O)c1cccc(NC(=O)c2cnc3ccc(F)cc3c2)n1,test_scaffolds
Cc1nsc(NC(=O)C2COc3ccc(Br)cc32)n1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2cnn(CC(C)C)c2C(F)F)n1,test_scaffolds
COC(C)(C)c1noc(-c2cnn(CC(C)C)c2C(F)F)n1,test_scaffolds
N#CCCN(CCC(F)(F)F)C(=O)c1cnc2ccc(F)cc2c1,test_scaffolds
Cc1nc2ccc(N(C)C(=O)c3ccnc(OCC(F)F)c3)cc2[nH]1,test_scaffolds
COC(=O)CN(CC(C)C)C(=O)c1cnc2ccc(F)cc2c1,test_scaffolds
CN(Cc1cccn1C)C(=O)C1CC(=O)N(C)C1c1ccc(F)cc1,test_scaffolds
Cc1c(CCNC(=O)CCn2ccc3cc(Cl)ccc32)cnn1C,test_scaffolds
Cc1ccc2c(c1)C(NC(=O)c1cnn(CC(C)C)c1C(F)F)CO2,test_scaffolds
Cc1nc(CNC(=O)NC2CCc3c(O)cccc32)c(C)s1,test_scaffolds
O=C(NCC(O)c1ccncc1)c1c[nH]c2ccccc12,test_scaffolds
Cc1ccc(NC(=O)c2ccc3c(c2)CCC(=O)N3C)c(N(C)C)n1,test_scaffolds
O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]c2ccccc12,test_scaffolds
Cc1cc(NC(=O)c2c[nH]c3ccccc23)c[nH]c1=O,test_scaffolds
O=C(Nc1cc(F)ccc1O)c1sccc1-n1cnnn1,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1cc(C(F)(F)F)ccc1O,test_scaffolds
N#Cc1ccc(O)c(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
O=C(Nc1ccc(CN2CCOCC2)cn1)c1ccncc1Cl,test_scaffolds
O=C(Cc1cccnc1)Nc1ccc2[nH]c(C(F)F)nc2c1,test_scaffolds
Cc1ncsc1C(=O)Nc1ccc2[nH]c(C(F)F)nc2c1,test_scaffolds
Cc1nn(C)c(C)c1OCC(=O)Nc1ccc2[nH]c(C(F)F)nc2c1,test_scaffolds
O=C(CCC1CCCO1)Nc1ccc2[nH]c(C(F)F)nc2c1,test_scaffolds
Cc1ncc(S(=O)(=O)NCc2cccc(Cn3ccnc3)c2)[nH]1,test_scaffolds
CC=Cc1cc(C(=O)NCc2nc(C)sc2C)cc(OC)c1OC,test_scaffolds
O=C(OCc1nc(-c2ccsc2)no1)C1CCCc2cn[nH]c21,test_scaffolds
Cc1oc(-c2cccs2)nc1COC(=O)c1ccnnc1,test_scaffolds
C=CCNC(=O)C(C)OC(=O)c1cccc(C2OCCO2)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)CC2OCCc3ccccc32)c(O)c1,test_scaffolds
CCOc1ccccc1C(=O)NC(C#N)c1cnn(-c2ccccc2)c1,test_scaffolds
O=C(Cc1ccc(S(=O)(=O)C(F)F)cc1)NC1(CO)CCCC1,test_scaffolds
CC=Cc1ccc(OCC(=O)N2CC(CO)CCC2C)c(OC)c1,test_scaffolds
CC(C)n1ncc2c(=O)[nH]c(C=CC=Cc3ccc(C#N)cc3)nc21,test_scaffolds
O=C(Cn1cnc(C2CCC2)cc1=O)Nc1ccc2ccccc2c1,test_scaffolds
O=C(Nc1nnc(-c2cccnc2)s1)c1scnc1C1CC1,test_scaffolds
O=C(OCc1cncc(Br)c1)c1scnc1C1CC1,test_scaffolds
O=C(Nc1ccc(OCC2CCOC2)cc1)c1scnc1C1CC1,test_scaffolds
CN(C(=O)c1ccc(-n2ccnn2)cc1)C1CC1c1ccccc1,test_scaffolds
O=C(c1scnc1C1CC1)N1CCC(Sc2ccccn2)CC1,test_scaffolds
COc1c(Cl)cc(NC(=O)Nc2c(C)n[nH]c2C)cc1Cl,test_scaffolds
O=C(OCc1cccnc1-n1cccn1)c1scnc1C1CC1,test_scaffolds
Cc1cc(=O)c(C(=O)Oc2ccc3nccnc3c2)c[nH]1,test_scaffolds
CC(O)(CNC(=O)C1CCCN1C(=O)c1ccco1)C(F)(F)F,test_scaffolds
CNC(=O)NCC(=O)Nc1ccc(C)c2ncccc12,test_scaffolds
CCOc1ccc(-c2nnc(NCc3ccco3)o2)cc1,test_scaffolds
COc1cc(CNc2nnc(C3CC3)o2)cc(OC)c1OC,test_scaffolds
Brc1ccc(CNc2nnc(C3CC3)o2)cc1,test_scaffolds
c1ccc(CNc2nc(-c3cccnc3)no2)cc1,test_scaffolds
COc1cc(CNc2nc(-c3cccnc3)no2)cc(OC)c1OC,test_scaffolds
Fc1ccc(CNc2nc(-c3cccnc3)no2)cc1,test_scaffolds
COc1cccc(CNc2nc(-c3cccnc3)no2)c1OC,test_scaffolds
CCc1c(NCc2cc(OC)c3c(c2)OCO3)cnn1CC(C)C,test_scaffolds
O=C(NC(c1ccc(Cl)cc1)c1ncon1)C1CCOC1,test_scaffolds
Cc1ccoc1C(=O)NC(c1ccc(Cl)cc1)c1ncon1,test_scaffolds
COCC(O)CNC(=O)C1(c2ccc(F)cc2F)CCCC1,test_scaffolds
Cc1cnc2c(c1)N(C(=O)c1cc3ccccc3oc1=O)CCO2,test_scaffolds
O=C(NC(CCO)c1cccs1)c1ccn(C2CCCC2)n1,test_scaffolds
O=C(NC(CCO)c1cccs1)c1ccncc1Cl,test_scaffolds
O=C(NC(CCO)c1cccs1)c1ccncc1F,test_scaffolds
Cc1cscc1C(=O)NC(CCO)c1cccs1,test_scaffolds
CCC1(NC(=O)c2nc(-c3ccco3)sc2C)CCOCC1,test_scaffolds
CNC(=O)NCC(=O)NC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
Cc1cscc1C(=O)NC1CCCN(Cc2ccccc2)C1=O,test_scaffolds
Cc1ocnc1C(=O)NC(C)CCc1ccc(O)cc1,test_scaffolds
COc1cc(CN(C(=O)C2CCCc3[nH]ncc32)C2CC2)ccc1O,test_scaffolds
COc1cc(CN(C(=O)c2ccc3[nH]ncc3c2)C2CC2)ccc1O,test_scaffolds
O=C(Cc1ccc(O)cc1)N1CC(O)CC1C1CCCCC1,test_scaffolds
Cn1cc(C(=O)CC2CCCN2C(=O)c2cncc3ccccc23)cn1,test_scaffolds
CC1CCOC1C(=O)N1CCCC1CC(=O)c1cnn(C)c1,test_scaffolds
N#Cc1ccc(C(=O)N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1,test_scaffolds
COc1ccc(C(=O)CNC(=O)c2ccncc2Cl)cc1,test_scaffolds
CC(=O)c1ccccc1C(=O)NCc1ccnc(OC2CCC2)c1,test_scaffolds
COCc1cc(=O)n(Cc2cccc(Br)c2C)cn1,test_scaffolds
O=C(NC1(c2ccc(F)cc2F)CCOCC1)c1ccc[nH]1,test_scaffolds
O=C(NC1CCCCC1OC1CCCC1)c1csnn1,test_scaffolds
CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1ccn2cncc2c1,test_scaffolds
COc1cc(NC(=O)N(C)Cc2cccc(F)c2)ncn1,test_scaffolds
Cn1cc(C(=O)NCC2(c3ccc(F)cc3F)CC2)cn1,test_scaffolds
COC(=O)C(NC(=O)c1cc(Cl)c[nH]1)c1ccc(F)cc1F,test_scaffolds
O=C(Nc1c[nH]cc(Br)c1=O)c1csnn1,test_scaffolds
Cc1nnnn1C(Cc1cccc(F)c1)C(=O)NCC(=O)C(C)(C)C,test_scaffolds
CC(C(=O)Nc1cccc(-c2cn[nH]c2)c1)n1cnc2ccccc21,test_scaffolds
OCCC1COCCN1Cc1nc(-c2ccc(Cl)cc2)no1,test_scaffolds
CCOc1ccccc1NC(=O)C1CCC(=O)CC1C,test_scaffolds
Cc1ccc(NC(=O)Cn2cnc(-c3ccccn3)n2)cc1,test_scaffolds
Cc1ccc(NC(=O)Cn2cnc(-c3ccccn3)n2)c(Cl)c1,test_scaffolds
CCS(=O)(=O)c1cccc(C(=O)N(C)Cc2cscn2)c1,test_scaffolds
CN(Cc1ccc(Cl)c(F)c1)C(=O)NCc1cccc(C(N)=O)c1,test_scaffolds
CC1CN(C(=O)NCCc2cnn(C)c2)CCN1CC(F)(F)F,test_scaffolds
CC1CN(C(=O)NC2CCC(=O)N(C)C2)CCN1CC(F)(F)F,test_scaffolds
Cn1nncc1CNc1ccc(F)c(NC(=O)C2CCCCC2)c1,test_scaffolds
CN(C)c1nnc(-c2ccc(NC(=O)c3ccccc3C#N)cc2)o1,test_scaffolds
CC(=O)N(C)Cc1cccc(NCc2cccc(-c3cnn(C)c3)c2)c1,test_scaffolds
CN(C)c1nnc(-c2ccc(NC(=O)C3CC3C3CC3)cc2)o1,test_scaffolds
CCS(=O)(=O)c1cccc(C(=O)NC(C)c2ccoc2)c1,test_scaffolds
COc1ccc(C)nc1NS(=O)(=O)Cc1ccccc1,test_scaffolds
CNC(=O)c1ccc(NC(=O)c2coc3ccccc23)c(Cl)c1,test_scaffolds
O=S(=O)(Nc1ccnn1Cc1ccccn1)c1cccnc1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2nc3ccccc3s2)c[nH]c1=O,test_scaffolds
Cc1csc(C(C#N)C(=O)c2nn(CC(C)C)cc2C(F)F)n1,test_scaffolds
CC(C)Cn1cc(C(F)F)c(C(=O)N2CCCC2c2ccncc2)n1,test_scaffolds
CCn1cc(C(=O)NC2CCCN(c3ccccc3F)C2)cn1,test_scaffolds
O=C(NC1CCCN(c2ccccc2F)C1)c1ccncc1Cl,test_scaffolds
O=C(NC1(c2ccc(F)cc2F)CCC1)c1ccon1,test_scaffolds
Cn1c(=O)ccn(CC(=O)N2CCOCC23CCCC3)c1=O,test_scaffolds
O=C(CCC(F)(F)F)Nc1ccc(-c2ccccn2)cn1,test_scaffolds
CCOCCC(=O)Nc1ccc(-c2ccccn2)cn1,test_scaffolds
Cc1noc(C)c1CCCNC(=O)Nc1scnc1C1CC1,test_scaffolds
Cc1nncn1CCNC(=O)C(C)Sc1nc2ccccc2s1,test_scaffolds
Cc1cccc2c1N(C(=O)c1ccc(-n3cnnc3)cc1)CC2,test_scaffolds
CCOc1ccc(NC(=O)c2noc3c2CCCC3)cc1CO,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)NC1c2ccccc2CC1O,test_scaffolds
Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NC1c2ccccc2CC1O,test_scaffolds
CSc1ccc(C(=O)N(CCO)Cc2cccnc2)o1,test_scaffolds
CCCS(=O)(=O)Nc1c(C)nn(C)c1Oc1cccnc1,test_scaffolds
CC(C(=O)N1CCN(C(=O)c2cccnc2)CC1)n1cccc1,test_scaffolds
COc1cccc(-c2cc(NC(=O)Cc3cc(C)[nH]n3)n(C)n2)c1,test_scaffolds
Cc1ncc(C(=O)NCCC(=O)N2CCCCC2)c(Cl)c1Cl,test_scaffolds
CNC(=O)c1ccc(NC(=O)Nc2cnn(C)c2)c(Cl)c1,test_scaffolds
O=C(NCC(O)CN1CCOCC1)c1cc(F)ccc1O,test_scaffolds
Cc1nc(CNC(=O)c2cc(C(C)(C)C)nn2C)c2ccccn12,test_scaffolds
CCNC(=O)c1cc(NC(=O)c2cc(C)no2)nc2ccccc12,test_scaffolds
Cc1nncn1-c1cccc(NC(=O)CC2OCCc3ccccc32)c1,test_scaffolds
COc1ncccc1C(=O)N1CCCC1c1c(C)n[nH]c1C,test_scaffolds
Cc1ccnc(C(NC(=O)c2ccc(-c3cnco3)cc2)C2CC2)n1,test_scaffolds
CC(=O)c1ccc(CNC(=O)c2ccc(-n3ccnc3)cc2)nc1C,test_scaffolds
COC(=O)C(O)CNC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
O=C(c1ccc(S(=O)(=O)NC2CC=CC2)cc1F)N1CCCC1,test_scaffolds
CCN(CC(C)(C)O)S(=O)(=O)c1ccc(Cl)c2ncccc12,test_scaffolds
CN(CC1(O)CCCC1)S(=O)(=O)Cc1cccc(C#N)c1,test_scaffolds
Cc1csc(CNc2ccccc2N2CC(C)OC(C)C2)n1,test_scaffolds
CN(C)c1ccc(C(F)(F)F)cc1NCc1ccc(CO)o1,test_scaffolds
O=C(NCCCc1nc2ccccc2s1)c1cccc(F)n1,test_scaffolds
CC1OCCC1NC(=O)NCCc1nc2cc(Cl)ccc2n1C,test_scaffolds
CCN(CC)C(=O)N1CCN(C(=O)c2sc3nccn3c2C)CC1,test_scaffolds
Cc1nc(C(=O)Nc2nc(-c3cccn3C)cs2)c(=O)[nH]c1C,test_scaffolds
O=C(COc1ccccc1Br)NCCn1cccc1,test_scaffolds
CCN(Cc1ccoc1)C(=O)c1cc(F)ccc1O,test_scaffolds
COCc1nn(Cc2cn3cc(Br)ccc3n2)c(=O)o1,test_scaffolds
c1ccc2nc(N3CCCC3)c(NCc3nnc4n3CCC4)nc2c1,test_scaffolds
Cc1cnc(NCc2ccc(CS(=O)(=O)NC(C)C)cc2)nc1C,test_scaffolds
COc1ccc(CNc2ncc(C)c(C)n2)cc1NC(C)=O,test_scaffolds
Nc1nc(N2CCCC(N3CCCC3=O)C2)nc2ccccc12,test_scaffolds
Cc1cnc(NCc2ccc(N(C)C(=O)c3ccncc3)cc2)nc1C,test_scaffolds
CN(Cc1ncnn1C)c1nc2ccccc2nc1N1CCOCC1,test_scaffolds
Cc1ccc(CCNC(=O)c2ccc(Br)c(O)c2)cn1,test_scaffolds
O=C(CCC(=O)c1ccc(F)cc1)NCc1noc(C2CC2)n1,test_scaffolds
COC(C)(C(=O)N1CC(=O)N(Cc2ccccc2)C1)c1ccccc1,test_scaffolds
Cn1cc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2=O)cn1,test_scaffolds
COc1ccc(C(=O)N(Cc2nnc(C)o2)C(C)(C)C)cc1,test_scaffolds
Cc1nnc(CN(C(=O)c2cccc(Cl)c2F)C(C)(C)C)o1,test_scaffolds
CC(NC(=O)c1ccccc1NCc1cccnc1)c1cnn(C)c1,test_scaffolds
O=C(Nc1ccnc(OC2CCOC2)c1)c1cccs1,test_scaffolds
Cc1cc(C(=O)Nc2ccnc(OC3CCOC3)c2)c(C)o1,test_scaffolds
Cc1occc1C(=O)Nc1ccnc(OC2CCOC2)c1,test_scaffolds
O=C(NCC1(O)CCOC1)NCC1(c2ccccc2Cl)CC1,test_scaffolds
O=C1CN(C(=O)NC(CC(F)(F)F)c2ccc(Cl)cc2)CCN1,test_scaffolds
CN(C)C(C(=O)N1CCN(C2CC2)C(=O)C1)c1c(F)cccc1F,test_scaffolds
CCn1c(=NC(=O)c2cnc(C)cn2)[nH]c2cc(C#N)ccc21,test_scaffolds
CC(OC(=O)C1(C)CCCO1)c1ccc(-n2cncn2)cc1,test_scaffolds
CCc1cc(C)c(C(=O)N2CC(CO)OCC2C)o1,test_scaffolds
COc1ccnc(N2CCN(c3ccc(S(C)(=O)=O)cc3)CC2)n1,test_scaffolds
O=C(NCC#Cc1ccccn1)c1cc(F)c(F)cc1F,test_scaffolds
CN(C)c1ccc(C(=O)NCC#Cc2ccccn2)c(F)c1,test_scaffolds
CCn1c(SCc2ccn(C)n2)nnc1-c1ccc(OC)cc1,test_scaffolds
COc1cccc(C(O)C(=O)NC(C#N)c2ccccc2Cl)c1,test_scaffolds
CCn1cc(CN(C)C(=O)C(O)c2cc(Cl)cc(Cl)c2)cn1,test_scaffolds
CCc1oc(C(=O)N2CCC3C(CCC(=O)N3C3CC3)C2)cc1C,test_scaffolds
Cn1cc(C(C)(C)NC(=O)C(O)c2cc(Cl)cc(Cl)c2)cn1,test_scaffolds
CC(=O)NCc1cccc(CNC(=O)C(O)c2ccccc2)c1,test_scaffolds
Cc1nc2ccccc2c(C(=O)N(C)C(C)C)c1C,test_scaffolds
CC(C)C(=O)N1CCC(NC(=O)C(O)c2ccccc2Cl)C1,test_scaffolds
CC(=O)N1CCC(NC(=O)C(O)c2cc(Cl)cc(Cl)c2)C1,test_scaffolds
CCc1cc(C)c(C(=O)N2CCCC2C(C)(C)O)o1,test_scaffolds
COc1ccc(CNC(=O)C(O)c2ccccc2Cl)cc1C#N,test_scaffolds
Cc1cc(CC(=O)NC(C)CC(=O)c2cccs2)n[nH]1,test_scaffolds
CC(CC(=O)c1cccs1)NC(=O)c1cccc2cn[nH]c12,test_scaffolds
CCCOc1cc(CNC(=O)c2ccncc2Cl)ccn1,test_scaffolds
CCNC(=O)c1cc(NC(=O)c2oc(C)nc2C)nc2ccccc12,test_scaffolds
O=C(CCc1nc[nH]n1)Nc1c(O)c(Cl)cc(Cl)c1Cl,test_scaffolds
O=C(NCc1cccnc1OCC(F)F)c1ccn2ccnc2c1,test_scaffolds
CC(C)Oc1ccc(C(=O)OC2CCC3(CC2)OCCO3)cn1,test_scaffolds
CCc1nc(C(=O)OCC(=O)N2CCCCCC2)c[nH]1,test_scaffolds
Cc1nncn1-c1cccc(NC(=O)c2ccc(Cl)cn2)c1,test_scaffolds
CCNc1ncc(C(=O)NC(c2nccc(C)n2)C2CC2)s1,test_scaffolds
Cc1ccnc(C(NC(=O)Cc2ccc(O)cc2)C2CC2)n1,test_scaffolds
Cc1ccnc(C(NC(=O)c2sc(C)nc2C)C2CC2)n1,test_scaffolds
CC(=O)c1cc(C(=O)NCc2ncoc2C)n(C)c1,test_scaffolds
CNc1snc(C)c1C(=O)NCc1ncoc1C,test_scaffolds
Cc1ocnc1CNC(=O)c1cc(F)cc(Cl)c1O,test_scaffolds
Cc1ocnc1CNC(=O)c1c(F)cccc1Cl,test_scaffolds
Cc1cc(C(=O)NCc2ncoc2C)c(F)cc1F,test_scaffolds
Cc1ocnc1CNC(=O)CC(C)c1ccc(F)cc1F,test_scaffolds
Cc1ocnc1CNC(=O)c1ccc(CCC(F)(F)F)cc1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)NCc1ccn(-c2ccc(F)cc2)n1,test_scaffolds
O=C(Cc1cccc(O)c1)NCc1ccn(-c2ccc(F)cc2)n1,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)Nc1cnccc1CO,test_scaffolds
Cc1cc(NC(=O)C2CCCCC2C(=O)NCc2ccsc2)[nH]n1,test_scaffolds
O=C(CN1CCOCC1)N1CCCC(c2ccn[nH]2)C1,test_scaffolds
NC(=O)N1CCC(NC(=O)c2ccccc2NCc2ccccc2)C1,test_scaffolds
CN(C)C(=O)C1CN(Cc2ccn(C)n2)CCN1Cc1ccn(C)n1,test_scaffolds
O=C(NCCc1cccc2cccnc12)N1CCOC2(CCC2)C1,test_scaffolds
CC1CCc2nc(CNc3cccc(C(=O)NCCO)c3)sc2C1,test_scaffolds
CC(CSc1ccc(F)cc1)C(=O)NCc1ccn(C)n1,test_scaffolds
Cc1c(C(=O)NCC2(c3ccc(F)cc3Cl)CC2)cnn1C,test_scaffolds
COc1cc(C)sc1C(=O)NCc1ccn(C)n1,test_scaffolds
O=C1CC(COC(=O)Cn2ccc3ccccc32)CN1,test_scaffolds
O=C(C1CC1c1ccccc1)N1CCOC2(CCC2)C1,test_scaffolds
Cc1n[nH]c(C)c1C1COCCN1C(=O)c1cccc(F)c1,test_scaffolds
Cc1n[nH]c(C)c1C1COCCN1C(=O)c1ccccc1F,test_scaffolds
COc1cccc(C(=O)N2CCOCC2c2c(C)n[nH]c2C)c1,test_scaffolds
Cn1cc(C2CN(c3nc4c(cc3C#N)CCCC4)CCO2)cn1,test_scaffolds
Cn1c(N2CCCC23CCOCC3)c(C#N)c(=O)n(C)c1=O,test_scaffolds
CC(=O)N1CCCC1C(=O)Nc1cccc2oc(C(F)(F)F)nc12,test_scaffolds
O=C(Cn1ccnn1)Nc1cccc2oc(C(F)(F)F)nc12,test_scaffolds
Cc1cccc(C(NC(=O)c2cccnc2C)c2ccccn2)c1,test_scaffolds
Cc1ccc(-c2nnc(CCC(=O)N3CCC(C)(F)C3)o2)cc1,test_scaffolds
CSc1cc(NC(=O)C2CC2c2ccc(F)cc2)ccn1,test_scaffolds
CSc1cc(NC(=O)c2ccnc(-n3cncn3)c2)ccn1,test_scaffolds
CSc1cc(NC(=O)Cc2cn3ccsc3n2)ccn1,test_scaffolds
Cc1cc(OCc2nnc(-c3ccc(C#N)cc3)o2)nn1C,test_scaffolds
N#CC1(CSc2nnc(-c3ccncc3)o2)CC1,test_scaffolds
CCC(C)(C)CSc1nnc(N(C(C)=O)C2CC2)s1,test_scaffolds
CC(CC(=O)c1ccc(F)cc1)NC(=O)c1ccncc1F,test_scaffolds
N#CC1C2CC2CN1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2,test_scaffolds
COC(=O)C1(NCc2cnc(-c3ccc(Cl)cc3)nc2)CC1,test_scaffolds
CC1(C)COC(=O)C1OC(=O)c1cncc2ccccc12,test_scaffolds
O=C(NCCc1ccc2c(c1)OCO2)c1ncn(-c2ccccc2)n1,test_scaffolds
CCn1ccc(=O)c(NC(=O)CCc2ccccc2O)c1,test_scaffolds
O=C(c1ccc2c(c1)CCCC2)N1CCOCC1c1ncon1,test_scaffolds
CCN1CCOCC1C(=O)NCc1ccccc1Cn1cccn1,test_scaffolds
COCCOc1cccc(C(=O)N2CCCc3cccc(O)c32)c1,test_scaffolds
COCC(C)(NC(=O)C(C)CN1CCOCC1)c1ccccc1,test_scaffolds
COc1ccc(-c2noc(=O)n2CCc2csc(C)n2)cc1OC,test_scaffolds
O=S(=O)(Cc1cccc(F)c1)NCc1ccncc1,test_scaffolds
O=C(NCCC1CCCCC1)c1cccc(-c2ncn[nH]2)c1,test_scaffolds
Cn1cnnc1-c1ccccc1NC(=O)c1cc(F)cc2cccnc12,test_scaffolds
Cc1c(C(=O)NC2CC(C)OC(C)C2)cnn1-c1ccccc1F,test_scaffolds
Cc1nc(C(=O)NC2CC(C)OC(C)C2)nn1-c1ccc(Cl)cc1,test_scaffolds
CC(C)CC(C)(NC(=O)c1cc(F)cc2cccnc12)C(N)=O,test_scaffolds
Cc1ccc(S(N)(=O)=O)c(C(=O)N(CC2CC2)c2ccccc2)c1,test_scaffolds
COc1ccc(CCn2cc(Br)c(OC)cc2=O)cc1,test_scaffolds
CCCc1csc(NC(=O)c2cc(C)nn2C)n1,test_scaffolds
CC(COc1ccc(F)cc1)NC(=O)N1CCCC1c1nncn1C,test_scaffolds
Cc1cc(C(C)NC(=O)N2CCCC3(C2)OCCO3)c(C)o1,test_scaffolds
CCOC(=O)c1[nH]ncc1CN1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
CN(Cc1cccs1)C(=O)COc1ccc2[nH]ccc2c1,test_scaffolds
COC(C(=O)NC(C#N)c1ccccc1F)c1ccccc1,test_scaffolds
COc1ccccc1C(C#N)NC(=O)C(OC)c1ccccc1,test_scaffolds
COc1ccc(CN2Cc3ccccc3CC2C(N)=O)cc1OC,test_scaffolds
NC(=O)c1ccc(CN2Cc3ccccc3CC2C(N)=O)cc1,test_scaffolds
CCOc1ccc(CN2Cc3ccccc3CC2C(N)=O)cc1OC,test_scaffolds
c1ccc(OCc2noc(-c3ccn4ccnc4c3)n2)cc1,test_scaffolds
CNS(=O)(=O)c1ccc(NCCCc2nc(C)cs2)c(F)c1,test_scaffolds
CN(CCN(C)C(=O)c1ccc2ccccc2n1)C(=O)OC(C)(C)C,test_scaffolds
Cc1nc(C(=O)NCc2ncn(C)n2)nn1-c1ccc(F)cc1,test_scaffolds
Cn1ncn(CCOc2ccccc2Cl)c1=O,test_scaffolds
CC(=O)Nc1cc(NCCS(=O)c2ccccc2)ccc1F,test_scaffolds
Cc1ccc(CCNc2cccc(-n3nnnc3C)c2)cc1,test_scaffolds
COc1cc(C)c(S(=O)(=O)N2CC(O)C(O)C2)cc1C,test_scaffolds
CC1CCC(CO)CN1S(=O)(=O)Cc1ccccc1,test_scaffolds
CCOC(=O)c1cccc(S(=O)(=O)N2CC(O)CC2CO)c1,test_scaffolds
O=C(OCc1cn2cc(Cl)ccc2n1)c1ccn2cncc2c1,test_scaffolds
CCN1CCOCC1C(=O)OCc1nc(C)c(C)s1,test_scaffolds
O=C1CCC(C(=O)Nc2cccc3c2CCN(CC(F)(F)F)C3)N1,test_scaffolds
C=CCN1CCN(C(C#N)c2ccc(Br)cc2)CC1,test_scaffolds
CC(Cn1cccn1)NCc1nnc(C(=O)Nc2ccccc2)s1,test_scaffolds
CCOC(=O)c1cnc(C)c(NC(=O)NCc2nncn2C)c1,test_scaffolds
Cc1ccn(C)c(=O)c1NC(=O)N1CCCC1C(C)(C)O,test_scaffolds
Cn1c(C(C#N)C(=O)NCc2ccc3c(c2)OCO3)nc2ccccc21,test_scaffolds
CC1(C)Cc2cc(CNc3cnn(CC(=O)NCCO)c3)ccc2O1,test_scaffolds
Cc1c(NCc2ccc3c(c2)OCCO3)cnn1-c1ccccc1F,test_scaffolds
COC(=O)C1(NC(=O)Nc2nc(C)c(C)s2)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2ccccc2OC)CC1,test_scaffolds
COC(=O)c1ccc(S(=O)(=O)N=c2cccc[nH]2)cn1,test_scaffolds
CC1CC(NC(=O)Nc2ccc(NC(=O)C3CC3)cc2)CCO1,test_scaffolds
O=C(Nc1cccc2cccnc12)N1CCCCC1c1nc[nH]n1,test_scaffolds
CC1Cc2cc(F)ccc2C(C)N1Cc1cccc(C(=O)N(C)C)c1,test_scaffolds
COC(=O)C1(O)CCN(C(=O)CCC(=O)c2cccs2)CC1,test_scaffolds
COC(=O)C1CCCCC1OC(=O)c1ccco1,test_scaffolds
COC(=O)C(OC(=O)C1CC1c1cc(F)ccc1F)C1CC1,test_scaffolds
Cn1cc(COC(=O)c2ccc(-n3ccnc3)cc2)cn1,test_scaffolds
CCn1c(C(=O)N2CC(=O)Nc3c(C)ccnc32)cc2ccccc21,test_scaffolds
O=C(NC(CO)CC1CCCC1)c1c(F)cccc1Cl,test_scaffolds
O=C(COc1ccc(Cl)cc1)NC(CO)CC1CCCC1,test_scaffolds
O=C(CCCOc1ccc(F)cc1)Nc1cnn(-c2ccccc2)n1,test_scaffolds
O=C(CCN1CCCC1=O)Nc1cnn(-c2ccccc2)n1,test_scaffolds
CCCCOCC(=O)N1CCCCC1c1nc[nH]n1,test_scaffolds
Cc1cc(-n2c(C)cc(C(=O)N3CCCC3(C)CCCO)c2C)no1,test_scaffolds
Cc1nc2ccccc2n(CCCNC(=O)C2CC=CC2)c1=O,test_scaffolds
Cc1[nH]nc(C(F)F)c1NC(=O)C(C)Cc1ccccc1,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CCCCC1Cn1ccnn1,test_scaffolds
Cn1c(C(=O)N2CCCCC2Cn2ccnn2)ccc1-c1ccccc1,test_scaffolds
COC(=O)c1cnc(C(=O)N(Cc2ccccc2)C2CC2)cn1,test_scaffolds
CN1CCOCC1C(=O)NCCCNc1ccccc1,test_scaffolds
CC(NC(=O)CCC1(C)CCC(=O)N1)C(=O)Nc1ccccc1,test_scaffolds
CCOC(=O)CCc1ccc(NC(=O)c2ccc3[nH]cnc3n2)cc1,test_scaffolds
Cc1cc(NCc2ccnn2C)ccc1C(F)(F)F,test_scaffolds
CCOC(=O)N1CCC(N(C)CC(=O)Nc2ccc(C)cn2)CC1,test_scaffolds
Cc1csc(SCc2nc(C3CC3)n[nH]2)n1,test_scaffolds
CC(NC(=O)N1CCC(Cc2cccnc2)CC1)c1nncn1C,test_scaffolds
O=C(Nc1cccc(F)c1)N1CCC(Cc2cccnc2)CC1,test_scaffolds
CCn1cnnc1CNC(=O)N1CCC(Cc2cccnc2)CC1,test_scaffolds
CN(CCc1cnccn1)S(=O)(=O)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
COc1ccc(NC(=O)N2CCC(Cc3cccnc3)CC2)cc1,test_scaffolds
Fc1ccc2ncnc(N3CCC(Cc4cccnc4)CC3)c2c1,test_scaffolds
CN(CCc1cnccn1)Cc1cc(Cl)c2c(c1)OCCO2,test_scaffolds
CC(C)(O)C(C)(C)NC(=O)C1CCCN(C(=O)C2CC2)C1,test_scaffolds
O=C(Nc1ccc(-c2cnco2)cc1)c1cc(-n2ccnc2)ccn1,test_scaffolds
CCOc1cc2c(cc1NC(=O)c1cn(C)nc1SC)OC(C)C2,test_scaffolds
Cc1nn(C)c(C)c1C1COCCN1C(=O)NC1CC1,test_scaffolds
CCOC(=O)c1cn(Cc2ncccc2C)c2nc(C)ccc2c1=O,test_scaffolds
Cc1cc(=O)n(Cc2c(F)cccc2Br)cn1,test_scaffolds
CN(Cc1cccc(F)c1)S(=O)(=O)c1ccc2c(c1)CCCO2,test_scaffolds
COc1ccc(C(=O)N2CCOCC2c2c(C)nn(C)c2C)cc1,test_scaffolds
Cc1nn(C)c(C)c1C1COCCN1C(=O)c1ccccc1F,test_scaffolds
Cc1nn(C)c(C)c1C1COCCN1C(=O)c1cccc(F)c1,test_scaffolds
Cc1nn(C)c(C)c1C1COCCN1C(=O)c1ccc(F)cc1,test_scaffolds
COc1cccc(C(=O)N2CCOCC2c2c(C)nn(C)c2C)c1,test_scaffolds
CC(C)C1CC(NC(=O)CCN2C(=O)COc3ccccc32)CCO1,test_scaffolds
Cc1ccc(C)c(NC(=O)N2CCOCC2c2c(C)nn(C)c2C)c1,test_scaffolds
Cn1c(COC(=O)c2c[nH]c(=O)c(Cl)c2)nnc1C1CC1,test_scaffolds
CC(C)(CCCO)CNC(=O)c1cccc2cccnc12,test_scaffolds
CCn1ccnc(NCCOc2ccccc2OC)c1=O,test_scaffolds
COCc1cc(N2CCc3ccccc3C2(C)C)n2ncnc2n1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)N2CCCC2)o1,test_scaffolds
O=S(=O)(NCC1COC2(CCCC2)O1)N1CCCCC1,test_scaffolds
Cc1ccc(C(=O)OCc2nnc(C)s2)s1,test_scaffolds
CCc1sc(C(=O)OCc2nnc(C)s2)cc1C,test_scaffolds
O=S(=O)(NCCCn1ccnc1)c1ccccn1,test_scaffolds
c1ccc(-n2cnnc2CNc2ccc3ccccc3n2)cc1,test_scaffolds
c1cncc(CN(Cc2ccc(-n3ccnc3)nc2)Cc2ccco2)c1,test_scaffolds
c1cncc(CN(Cc2ccncc2)Cc2ccco2)c1,test_scaffolds
COC(=O)CN(C)C(C)c1cccc(-c2ccncc2)c1,test_scaffolds
COc1ccc(NC(=O)N(C)Cc2ccnc(N(C)C)n2)cc1,test_scaffolds
Cc1nc(NC2CCOC2c2ccc(Cl)cc2)nc(N(C)C)n1,test_scaffolds
COc1ccc(C(=O)OCc2nnc(C)n2C2CC2)cc1,test_scaffolds
Cc1ccc(C(=O)OCc2nnc(C)n2C2CC2)cc1F,test_scaffolds
C=CCn1c(SCN2CCCCC2=O)nnc1C1CC1,test_scaffolds
Cc1nnc(COC(=O)c2cc(F)ccc2F)n1C1CC1,test_scaffolds
COc1ccc(-c2nc(Cn3oc4ccccc4c3=O)co2)cc1,test_scaffolds
c1ccc(SCCOc2cccc(-n3cncn3)c2)cc1,test_scaffolds
Cn1cc(C(N)=O)c(NCC(=O)NC2(C#N)CCCCC2)n1,test_scaffolds
Cc1oc2ncnc(NC(=O)NCCc3ccc(Cl)cc3)c2c1C,test_scaffolds
CCCN(CCO)C(=O)Nc1scnc1-c1ccccc1,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)Nc2ccc(OC)cc2)C1,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)Nc2ccc(C)c(Cl)c2)C1,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)Nc2cccc(C#N)c2)C1,test_scaffolds
CN(Cc1ccnc(N(C)C)n1)C(=O)Nc1ccc(CC#N)cc1,test_scaffolds
CC(NC(=O)Nc1ccc(OC2CCCC2)cc1)c1nc[nH]n1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)Nc3cc(C)n(C)n3)c2)no1,test_scaffolds
O=C(OCc1cnns1)c1cnn(Cc2ccccc2)c1,test_scaffolds
NC(=O)C1CC(O)CN1S(=O)(=O)c1cccc2ncccc12,test_scaffolds
Cc1ccc(Br)c(S(=O)(=O)N2CCC(CO)C2)c1,test_scaffolds
CC(O)CC(C)(C)CNS(=O)(=O)c1cccc2ncccc12,test_scaffolds
Cc1csc(NC(=O)NCc2cnn(C)c2N)n1,test_scaffolds
COc1cc(C)nc(NC(=O)C2CCOc3ccccc32)n1,test_scaffolds
Cc1[nH]c2ncnc(NC(=O)COc3ccccc3)c2c1C,test_scaffolds
CCOc1ccc(OCC(=O)Nc2ncnc3[nH]c(C)c(C)c23)cc1,test_scaffolds
Cc1cc(NC(=O)CNC(C)c2ccncc2)n(C)n1,test_scaffolds
OC(CNC(c1ccccc1)C1CCCCC1)c1ccncc1,test_scaffolds
CN(C)c1nccc(CNC(=O)NCc2ccc3c(c2)OCO3)n1,test_scaffolds
C1CCC(c2nnc(SCc3nc(C4CC4)n[nH]3)o2)CC1,test_scaffolds
c1coc(Cn2cnnc2SCc2nc(C3CC3)n[nH]2)c1,test_scaffolds
Cc1c(Cl)ccc2ccc(N3CCCC(O)C3)nc12,test_scaffolds
CC(=O)NC1CCN(c2ccc3ccc(Cl)c(C)c3n2)CC1,test_scaffolds
COc1ccc(O)c(S(=O)(=O)N2c3ccccc3CC2C(N)=O)c1,test_scaffolds
CC(O)CCNc1ccc2c(Br)ccc(Cl)c2n1,test_scaffolds
OCC(CO)Nc1ccc2ccc(Cl)c(Cl)c2n1,test_scaffolds
COCCC(Nc1nc(-c2cccnc2)nc2c1CCC2)C(N)=O,test_scaffolds
CN(C)c1nccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)n1,test_scaffolds
Cc1cc(F)c(S(=O)(=O)NCc2ccnc(N(C)C)n2)cc1F,test_scaffolds
O=C(NC1COc2ccccc2C1=O)c1cccc2cn[nH]c12,test_scaffolds
O=C(Cc1cccc(F)c1F)NC1COc2ccccc2C1=O,test_scaffolds
Cc1occc1C(=O)NCC1COC2(CCCCC2)O1,test_scaffolds
CCC(C)n1nc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1C,test_scaffolds
CC(C)(O)CN(Cc1ccccc1)C(=O)NCc1cccc(C#N)c1,test_scaffolds
Cc1csc(C(C)NC(=O)N(Cc2ccccc2)CC(C)(C)O)n1,test_scaffolds
Cc1cnc(CNC(=O)N(Cc2ccccc2)CC(C)(C)O)s1,test_scaffolds
N#Cc1cnn(CCOC(=O)c2ccn3cncc3c2)c1N,test_scaffolds
O=C(OC1CCN(c2ccncn2)CC1)c1ccn2cncc2c1,test_scaffolds
COc1ccc(F)c(C(=O)Nc2cccc3c2C(=O)NC3)c1F,test_scaffolds
C=CCN(C(=O)c1cnc2sc(C)c(C)n2c1=O)c1ccccc1,test_scaffolds
Cn1c(CO)cnc1S(=O)(=O)Cc1ccc(-n2cccn2)cc1,test_scaffolds
O=c1c2cccnc2ncn1CCSc1ccccc1,test_scaffolds
COCc1nnc(-c2cccc(-c3nc(-c4cccs4)no3)c2)o1,test_scaffolds
O=c1onc(-c2ccccn2)n1CCSc1ccccc1F,test_scaffolds
OCCCNc1ccc2cc(Br)cc(Cl)c2n1,test_scaffolds
CNC(=O)CN(C)c1ccnc2c(F)cc(Br)cc12,test_scaffolds
Cc1cc(S(=O)(=O)N(CC2CC2)c2cccnc2)c(C)o1,test_scaffolds
Cc1csc2ncc(C(=O)N(C)c3cc(F)ccc3F)c(=O)n12,test_scaffolds
CC1(CNC(=O)NCC2(O)CCOC2)CCCCCC1,test_scaffolds
CCc1oc(C(=O)NC2CCN(C(=O)NC(C)(C)C)CC2)cc1C,test_scaffolds
COc1ccc(CNc2nc(SC)ns2)cc1,test_scaffolds
Cc1ncc(C(=O)N(CCC(N)=O)c2ccc(F)cc2)c(C)n1,test_scaffolds
COc1ccc(CN(C(=O)c2cnc(C)nc2C)C(C)C2CC2)cc1,test_scaffolds
Cc1ncc(C(=O)Nc2ccc(OCC(N)=O)cc2)c(C)n1,test_scaffolds
Cc1cccc(CN(C(=O)c2cnc(C)nc2C)C2CC2)c1,test_scaffolds
CCNC(=O)C1CCCN(c2nccn(C3CC3)c2=O)C1,test_scaffolds
CCN(C(=O)c1cnc(C)nc1C)c1cccc(F)c1,test_scaffolds
Cc1ncc(C(=O)Nc2ccc(OCC(C)C)c(Cl)c2)c(C)n1,test_scaffolds
C=CCNC(=O)CNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(C(=O)N(C)C)CC1(C)C,test_scaffolds
CC1(C)CCC(Cn2ccc3occc3c2=O)CC1,test_scaffolds
COc1ccc(NC(C)=O)cc1NCCSc1ccccc1,test_scaffolds
FC(F)(F)Oc1ccc(CCNc2ccc(-n3cncn3)cc2)cc1,test_scaffolds
CNC(=O)c1ccc(OC)c(NCCSc2ccccc2)c1,test_scaffolds
COC(=O)c1cc(C(=O)Nc2ccon2)n(-c2ccccc2)n1,test_scaffolds
COc1ccc(C(=O)Nc2nnc(C(C)(C)O)s2)cc1F,test_scaffolds
Cc1ccc(OC(C)C(=O)Nc2nnc(C(C)(C)O)s2)cc1,test_scaffolds
Cc1cc(C(=O)N2CC=C(c3cnccc3C)CC2)c(C)o1,test_scaffolds
O=C(CCn1nc2ccccn2c1=O)N1CC=C(c2ccccc2)C1,test_scaffolds
Cc1nc(CN(C)C(=O)c2nccc3ccccc23)no1,test_scaffolds
Cc1noc2nc(C(C)C)cc(C(=O)NC(C)c3cncc(F)c3)c12,test_scaffolds
Cc1c(C(=O)NCC2(c3ccccc3)CCC2)ccc2cncn12,test_scaffolds
CCn1cc(NC(=O)c2c[nH]c3cc(F)ccc23)ccc1=O,test_scaffolds
Cn1ncc(C(=O)NCCCOc2ccc(F)cc2)c1N,test_scaffolds
CC1COCCN1c1ccc(NC(=O)C2CC2c2nc[nH]n2)cc1,test_scaffolds
O=C(NC1CCN(c2ccccc2)C1=O)c1c[nH]c2cc(F)ccc12,test_scaffolds
CC1CN(S(=O)(=O)N2CCOC(C(C)C)C2)CC(C)O1,test_scaffolds
CC(C)(C)c1ncsc1C(=O)NCC(=O)NCC1CC1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)CN2CCOC(C(C)C)C2)cc1,test_scaffolds
COc1ccc(Cl)cc1CN(C)C(=O)C(CC#N)c1ccccc1,test_scaffolds
CCc1cnccc1CNc1ccc(C(F)(F)F)nn1,test_scaffolds
CCc1oc(C(=O)OC)cc1S(=O)(=O)NCc1c(C)noc1C,test_scaffolds
CCc1cnccc1CNC(=O)C1C2CCCCC21,test_scaffolds
CN1CCOC(C(=O)N2CCCC(n3nccc3C(F)(F)F)C2)C1,test_scaffolds
Cc1cc(S(=O)(=O)N2c3ccccc3NC(=O)CC2C)c(C)o1,test_scaffolds
CN1CN(C(=O)Nc2ccccc2COc2ccccc2)CC1=O,test_scaffolds
Cc1oncc1NC(=O)Nc1cccc(N2CCNC2=O)c1,test_scaffolds
Cc1ccsc1C(=O)N1CC(C(=O)OCc2ccccc2)C1,test_scaffolds
Cc1ccnc(NCc2cccc(C(=O)NCC(F)(F)F)c2)n1,test_scaffolds
Cc1nsc(N2CCCN(C(=O)c3ccc4cc[nH]c4n3)CC2)n1,test_scaffolds
Cc1nc2cc(C(=O)N3CC(C)C(N4CCOCC4)C3)ccc2[nH]1,test_scaffolds
Cc1nc(CCNc2ccc(C)c(F)c2)cs1,test_scaffolds
COc1cc2ccncc2cc1OCC(=O)Nc1ccc(F)c(F)c1,test_scaffolds
COc1cc2ccncc2cc1OCC(=O)Nc1ccccc1C,test_scaffolds
c1csc(CCn2nccc2-c2ccncc2)c1,test_scaffolds
O=C1Nc2cc(Br)ccc2C1CNc1cccnc1,test_scaffolds
Cc1cc(C(=O)OCCc2ccc(F)cc2)cc(=O)[nH]1,test_scaffolds
O=C(CO)N1CCN(S(=O)(=O)C2CCOCC2)CC1,test_scaffolds
CC(C)(CO)N1CCN(S(=O)(=O)C2CCOCC2)CC1,test_scaffolds
O=c1ccc(CNS(=O)(=O)C2CCOCC2)c[nH]1,test_scaffolds
CCc1ocnc1C(=O)N1CCCC1C=Cc1ccccc1,test_scaffolds
CC1CC(C)(C)c2ccccc2N1CC(=O)N1CCOCC1,test_scaffolds
COCCn1nc(C)c(NCc2nc3ccccc3n2C)c1C,test_scaffolds
CCCNC(=O)CNC(=O)c1cc(N(C)C)nc2ccccc12,test_scaffolds
O=C(OC1CCN(CC(F)F)CC1)c1ccco1,test_scaffolds
Cn1ncc(C(=O)OC2CCN(CC(F)F)CC2)c1-n1cccc1,test_scaffolds
CC(C(=O)Nc1ccc(O)cc1F)c1cc2ccccc2o1,test_scaffolds
CN(C)C(=O)CC1CCN(C(=O)COc2ccc(F)cc2F)CC1,test_scaffolds
CC(=O)c1ccc(C#N)cc1N1CCCC(Cn2nc(C)nc2C)C1,test_scaffolds
CSc1ccc(C)c(C(=O)NC2CN(c3ccc(F)cc3)C2=O)c1,test_scaffolds
CCSc1cc(C(=O)NC2CN(c3ccccc3)C2=O)ccn1,test_scaffolds
CCn1c(CN(C)C2(CO)CCOC2)nc2cc(F)ccc21,test_scaffolds
CCOC(C)c1nc(Cn2cccc3oc(=O)nc2-3)cs1,test_scaffolds
COC(=O)c1cnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1,test_scaffolds
Cc1ccc(CCC(=O)Nc2nccc(C)n2)cc1,test_scaffolds
Cn1c(COC(=O)C2CCC2)cc(=O)n(C)c1=O,test_scaffolds
COc1cc(C(=O)NCc2cccs2)nc2c(F)cc(F)cc12,test_scaffolds
COc1cc(C(=O)NCC2CCCCC2)nc2c(F)cc(F)cc12,test_scaffolds
Cc1cccc(Cl)c1NC(=O)COC(=O)Cc1ccsc1,test_scaffolds
O=C(COC(=O)Cc1ccsc1)Nc1cc(F)ccc1Cl,test_scaffolds
CC(NC(=O)C(c1ccccc1)n1cnnn1)c1nnc2ccccn12,test_scaffolds
CC(C)n1ccc2cc(C(=O)NCCc3nccs3)ccc21,test_scaffolds
COCc1cc(=O)c(O)c(C(CC(=O)OC)C2CCCCC2)o1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2cccc3ncccc23)n[nH]1,test_scaffolds
CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc3c(c2)COC3=O)c1C,test_scaffolds
O=C(NCc1nnc2ccccn12)C(c1ccccc1)n1cnnn1,test_scaffolds
COc1ccc(NC(=O)c2nc(C)sc2Cc2ccccc2)cn1,test_scaffolds
Cn1nc(C(=O)Nc2nc(C3CC3)n[nH]2)c2ccccc2c1=O,test_scaffolds
COCCn1ccc2cc(C(=O)NCCc3nccs3)ccc21,test_scaffolds
COc1ccc(C(=O)CNC(=O)C2CC(=O)N(C)C2)cc1,test_scaffolds
COc1cn(C)c(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1=O,test_scaffolds
CC(C)n1cc(CCC(=O)NCc2cccnc2)c2ccccc21,test_scaffolds
CC(C)c1nc(NC(=O)c2[nH]nc3c2CCC3)n[nH]1,test_scaffolds
CN1C(=O)CC(C(=O)Nc2ccccn2)C1c1ccc2c(c1)OCO2,test_scaffolds
CC(C(=O)NCc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,test_scaffolds
CCCc1nc(-n2cccc2)sc1C(=O)N1CCOCC1,test_scaffolds
CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc3[nH]ccc3c2)c1C,test_scaffolds
CC(C)Cc1nc(NC(=O)c2[nH]nc3c2CCC3)n[nH]1,test_scaffolds
Cc1noc(C)c1-c1nn2c(-c3cc(C(C)(C)C)[nH]n3)nnc2s1,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3nc(C(C)C)n[nH]3)n(C)n2)cc1,test_scaffolds
Cc1cnc(NC(=O)CC2(n3cccc3)CCCCC2)s1,test_scaffolds
COC(=O)CC(c1ccc(-c2ccccc2F)o1)c1c(O)n[nH]c1C,test_scaffolds
Cc1cc(C)nc(NCCC(=O)Nc2nccs2)n1,test_scaffolds
Cc1cccc2c1ccn2CC(=O)NCCc1ccc(O)cc1,test_scaffolds
Cc1nnnn1-c1cccc(C(=O)NCc2cccnc2)c1,test_scaffolds
Cc1cc(C)nc(SCc2ccc(C(=O)Nc3nccs3)o2)n1,test_scaffolds
Cc1nc2ccccc2n(CC(=O)NCCc2nccs2)c1=O,test_scaffolds
Cc1nc(C(=O)N=c2[nH]cc[nH]2)c(-c2ccccc2)s1,test_scaffolds
Cc1noc(C)c1-c1nn2c(-c3cnccn3)nnc2s1,test_scaffolds
c1coc(-c2ccnc3nc(CCC4CCCC4)nn23)c1,test_scaffolds
COc1cc(OC)cc(-c2nnc3sc(-c4cc(C)no4)nn23)c1,test_scaffolds
COCc1nnc(NC(=O)c2cnc3sc(C)cn3c2=O)s1,test_scaffolds
Cn1ccc2c(NC(=O)c3csc(-n4cccc4)n3)cccc21,test_scaffolds
COc1ccc(-c2cc(C(=O)NCCc3ccco3)n[nH]2)cc1,test_scaffolds
Cn1nc(-c2cccc(Cl)c2)cc1C(=O)Nc1nc(C2CC2)n[nH]1,test_scaffolds
Cc1cc(-c2nnc3sc(-c4cn(C)nc4C)nn23)n(C)n1,test_scaffolds
CC(C)c1n[nH]c(NC(=O)c2cc(-c3ccccc3)nn2C)n1,test_scaffolds
COC(=O)c1[nH]c(=NC(=O)CCCn2cccn2)sc1C,test_scaffolds
COc1ccc(CCc2nc3nccc(-c4ccsc4)n3n2)cc1,test_scaffolds
COCc1n[nH]c(-c2cccc(NC(=O)c3[nH]nc4c3CCC4)c2)n1,test_scaffolds
Cn1c(CNC(=O)Cc2ccc3c(c2)OCC3)nc2ccccc21,test_scaffolds
COc1cc2c(cc1OC)CC(=O)N(CC(=O)C(C)(C)C)C=C2,test_scaffolds
COc1ccc(C(=O)Nc2ccc3ncn(C(C)C)c(=O)c3c2)cc1,test_scaffolds
CC(C)Cc1n[nH]c(NC(=O)c2cc(-c3ccccc3)nn2C)n1,test_scaffolds
O=C(c1csc(-n2cccc2)n1)N1CCC2(O)CCCCC2C1,test_scaffolds
CC(C)c1n[nH]c(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2C)n1,test_scaffolds
Cc1cc(=O)c(OCC(=O)Nc2ccc(F)c(F)c2F)c[nH]1,test_scaffolds
CCn1nc(C)c(-c2cc(C(=O)NCCc3nccs3)n[nH]2)c1C,test_scaffolds
Cc1cc(C)nc(N2CCC(C(=O)Nc3ccncc3)CC2)n1,test_scaffolds
Cn1ccc2cc(C(=O)Nc3nc(Cc4ccc(F)cc4)n[nH]3)ccc21,test_scaffolds
O=C(NCCCc1nnc2ccccn12)c1[nH]nc2c1CCC2,test_scaffolds
COC(=O)CC(c1c(O)n[nH]c1C)c1c(C)nc2scc(C)n12,test_scaffolds
CC(C)Cn1cc(C(=O)NCc2cccnc2)c2ccccc2c1=O,test_scaffolds
CC(C)c1n[nH]c(NC(=O)c2nn(C)c3ccccc23)n1,test_scaffolds
COc1ccc(N2CCC(C(=O)N(C)Cc3ccccc3)CC2)nn1,test_scaffolds
Cc1noc2nc(C(C)C)cc(C(=O)NCc3cccnc3)c12,test_scaffolds
O=C(Nc1n[nH]c2cccc(F)c12)c1ccc2nnnn2c1,test_scaffolds
Cc1n[nH]c(-c2ccc(F)cc2)c1CC(=O)NCCN1CCOCC1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)COc1c[nH]c(C)cc1=O,test_scaffolds
COc1ccc(N2CCCC(C(=O)NCc3ccco3)C2)nn1,test_scaffolds
CC(C)Cc1n[nH]c(NC(=O)c2cccc3[nH]ccc23)n1,test_scaffolds
Cn1ccc2cc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)ccc21,test_scaffolds
Cc1cc(-c2nn3c(-c4ccncc4)nnc3s2)on1,test_scaffolds
O=C(Cc1cc(F)c(F)cc1F)NCCCc1nnc2ccccn12,test_scaffolds
O=C(NCc1ccccn1)c1csc(NC2CC2)n1,test_scaffolds
O=C(NCc1nnc2ccccn12)c1[nH]nc2c1CCCC2,test_scaffolds
Cc1cc(-c2nnc3sc(-c4c(C)nn(C)c4C)nn23)n(C)n1,test_scaffolds
COC(=O)CC(c1cccs1)c1oc(C)cc(=O)c1O,test_scaffolds
COc1cccc2c1ccn2CC(=O)NCCc1nnc2ccccn12,test_scaffolds
Cc1nc(C(=O)Nc2nc(C)c(C)s2)c(Cc2ccccc2)s1,test_scaffolds
CC(C)c1n[nH]c(NC(=O)c2cc(-c3cccc(Cl)c3)nn2C)n1,test_scaffolds
Cn1ncc(Cl)c1-c1nnc2sc(-c3ccco3)nn12,test_scaffolds
Cn1nc(-c2ccccc2)cc1C(=O)Nc1nc(C2CC2)n[nH]1,test_scaffolds
Cc1cc(-c2nn3c(-c4cccc(F)c4)nnc3s2)on1,test_scaffolds
CC(C)n1cnc2ccc(NC(=O)c3ccc4nnnn4c3)cc2c1=O,test_scaffolds
COc1ccc(-c2cc(C(=O)Nc3nc(C4CC4)n[nH]3)n(C)n2)cc1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)c1ccc2ccn(C)c2c1,test_scaffolds
O=C(Nc1nc2c(s1)CCC2)c1n[nH]c2c1CCC2,test_scaffolds
COc1ccc(N2CCC(C(=O)NCc3ccccc3)CC2)nn1,test_scaffolds
CC(C)Cn1nc(CC(=O)N2CCOCC2)c2ccccc2c1=O,test_scaffolds
Cc1cc(-c2nn3c(-c4cc(F)ccc4F)nnc3s2)on1,test_scaffolds
Cc1cccc2c1ccn2CC(=O)NCCc1nnc2ccccn12,test_scaffolds
Cc1cc(-c2nn3c(-c4ccc(F)cc4)nnc3s2)on1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)NCCc2nccs2)n[nH]1,test_scaffolds
COc1ccc2cc(NC(=O)COc3c[nH]c(C)cc3=O)cnc2c1,test_scaffolds
COCCn1ccc2cc(C(=O)NCCN3CCOCC3)ccc21,test_scaffolds
c1cc(-c2ccnc3nc(CCC4CCCC4)nn23)ccn1,test_scaffolds
Cc1cc(-c2nn3c(-c4ccsc4)nnc3s2)on1,test_scaffolds
O=C(Cn1ccc2ccccc21)NCCc1nnc2ccccn12,test_scaffolds
O=C(Nc1nc(-c2ccncc2)cs1)c1cc(-c2ccco2)n[nH]1,test_scaffolds
COc1cc2c(cc1OC)CC(=O)N(CC(=O)OC(C)C)C=C2,test_scaffolds
COc1cn(CC(=O)NCCC2=CCCCC2)c(C)cc1=O,test_scaffolds
Cc1n[nH]c(C)c1CCC(=O)Nc1cccc2ncccc12,test_scaffolds
CC(C)c1n[nH]c(NC(=O)c2cccc3c2ccn3C(C)C)n1,test_scaffolds
CC(C)n1cc(CCC(=O)Nc2nc(C3CC3)n[nH]2)c2ccccc21,test_scaffolds
O=C(N=c1[nH]cc[nH]1)C1CC(=O)N(c2n[nH]c3ccccc23)C1,test_scaffolds
COc1ccc(CC(=O)NCCCc2nnc3ccccn23)cc1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2cccc3[nH]ccc23)n[nH]1,test_scaffolds
Cc1nc2ncccc2c(=O)n1CCNC(=O)COc1ccccc1,test_scaffolds
Cc1cc(-c2nnc3sc(-c4ccco4)nn23)n(C)n1,test_scaffolds
O=C(Nc1nc(CCc2c[nH]c3ccccc23)n[nH]1)c1ccccn1,test_scaffolds
CC(C(=O)Nc1cnn(C)c1)c1ccc(CC2CCCC2=O)cc1,test_scaffolds
Cc1cn2c(=O)c(C(=O)Nc3nnc(C)s3)cnc2s1,test_scaffolds
Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)Nc1nc(C2CC2)n[nH]1,test_scaffolds
Cc1nc(C(=O)N=c2[nH]cc[nH]2)c(-c2ccccc2Cl)s1,test_scaffolds
O=C(CCc1c[nH]c2ccccc12)Nc1nc(C2CC2)n[nH]1,test_scaffolds
O=C(Nc1cccc2[nH]ccc12)c1csc(-n2cccc2)n1,test_scaffolds
Cc1cc(C)nc(NCCCC(=O)Nc2ccc3cc[nH]c3c2)n1,test_scaffolds
CCCn1cc(-c2nnc3sc(-c4cnccn4)nn23)c(C)n1,test_scaffolds
Cc1noc(C)c1-c1nn2c(-c3cnn(C)c3)nnc2s1,test_scaffolds
Cc1cc(-c2nn3c(C4CCC4)nnc3s2)on1,test_scaffolds
Cn1ccc2cc(C(=O)NCCc3nccs3)ccc21,test_scaffolds
Cc1nnsc1-c1nnc2sc(-c3cc(CC(C)C)n[nH]3)nn12,test_scaffolds
COC(=O)CC(c1ccc(-c2ccccc2)o1)c1c(O)n[nH]c1C,test_scaffolds
COc1ccc(C(=O)CNC(=O)C2CC(=O)N(CC(C)C)C2)cc1,test_scaffolds
Cc1nn(C)c(C)c1CNC(=O)CC1(n2cccc2)CCCCC1,test_scaffolds
O=C(CCCn1nnc2ccccc2c1=O)Nc1nc(C2CC2)n[nH]1,test_scaffolds
COc1ccc(-c2nnc3sc(-c4cc(C)no4)nn23)cc1,test_scaffolds
O=C(CC1(n2cccc2)CCCCC1)Nc1nccs1,test_scaffolds
CC(C)n1c(CNC(=O)Cc2ccc3c(c2)OCC3)nc2ccccc21,test_scaffolds
Cc1noc(C)c1-c1nn2c(-c3cnn(C)c3C)nnc2s1,test_scaffolds
Cc1cc(C)nc(SCc2ccc(C(=O)N=c3[nH]cc[nH]3)o2)n1,test_scaffolds
COC(=O)CC(c1cn[nH]c1-c1ccccc1)c1c(O)n[nH]c1C,test_scaffolds
COc1ccc(NC(=O)CCc2nnc3ccccn3c2=O)cc1,test_scaffolds
COc1ccc2cc(NC(=O)CCNc3ncccn3)cnc2c1,test_scaffolds
Cc1nc2ccc(F)cc2c(=O)n1CC(=O)Nc1cnn(C)c1,test_scaffolds
CC(C)n1ccc2c(C(=O)NCc3cccnc3)cccc21,test_scaffolds
CC(C)n1ccc2c(C(=O)NCCN3CCOCC3)cccc21,test_scaffolds
O=C(CC(Cn1cccc1)c1ccc(Cl)cc1)N1CCOCC1,test_scaffolds
Cn1ccc2c(NC(=O)Cc3ccc(-n4cnnn4)cc3)cccc21,test_scaffolds
O=C(Nc1n[nH]c(C2CCCO2)n1)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
CC(C)Cc1n[nH]c(NC(=O)c2nn(C)c3ccccc23)n1,test_scaffolds
O=C(CCn1ccc2ccccc21)Nc1cccc2[nH]ccc12,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)Nc1nc(CCC2CCCC2)n[nH]1,test_scaffolds
CC(C)Cc1n[nH]c(NC(=O)CCNc2ncccn2)n1,test_scaffolds
O=c1c2cc(F)ccc2ncn1CCNS(=O)(=O)c1ccccc1,test_scaffolds
COc1cc(CCC(=O)Nc2c(C)nn(C)c2C)on1,test_scaffolds
Cc1nc2ccc(F)cc2c(=O)n1CC(=O)NCCc1ccco1,test_scaffolds
CC(C)c1n[nH]c(NC(=O)CCNc2ncccn2)n1,test_scaffolds
Cn1cc(C(=O)Nc2ccccc2O)c2ccccc2c1=O,test_scaffolds
CCn1cc(NC(=O)Cn2c(C)nc3ccc(F)cc3c2=O)c(C)n1,test_scaffolds
O=C(CC1(n2cccc2)CCCCC1)N=c1[nH]cc[nH]1,test_scaffolds
Cc1cc(-c2nn3c(-c4ccccc4)nnc3s2)on1,test_scaffolds
CC(C)n1ccc2c(C(=O)Nc3ccc4c(c3)ncn4C)cccc21,test_scaffolds
COC(=O)CC(c1oc(C)cc(=O)c1O)C1CCCCC1,test_scaffolds
Cn1c(C(=O)Nc2cccc3[nH]ccc23)cc2cc(F)ccc21,test_scaffolds
Cc1cc(C)nc(NCCC(=O)Nc2ccc(C(F)(F)F)nc2)n1,test_scaffolds
O=C(c1cc(-c2ccco2)[nH]n1)N1CCc2ccccc2C1,test_scaffolds
Cc1csc(NC(=O)CC2(n3cccc3)CCCCC2)n1,test_scaffolds
Cc1nc(C(=O)Nc2nccs2)c(Cc2ccccc2)s1,test_scaffolds
CC(C(=O)Nc1n[nH]c2ccccc12)N1Cc2ccccc2C1=O,test_scaffolds
c1ccc(-c2ccnc3nc(CCC4CCCC4)nn23)nc1,test_scaffolds
CC(C)n1ccc2ccc(C(=O)Nc3ccn(C)n3)cc21,test_scaffolds
Cc1nn(C)cc1-c1nn2c(-c3c(Cl)cnn3C)nnc2s1,test_scaffolds
Cc1n[nH]c(SCc2noc(CCC(=O)Nc3ccccc3)n2)n1,test_scaffolds
CC(O)C1N=C2c3ccccc3S(=O)(=O)N2C1=O,test_scaffolds
O=C(CSc1cn[nH]n1)NCc1ccc(F)cc1,test_scaffolds
O=C(CSc1cn[nH]n1)NCc1ccccc1Cl,test_scaffolds
CC(=O)n1c(SCC(=O)c2cc(C)on2)nc2ccccc21,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2c(F)cccc2F)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)c(F)c2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(c2ccc3ncccc3c2N)CC1,test_scaffolds
NC(=O)C1(c2ccc(Cl)c(Cl)c2)CCCC1,test_scaffolds
CC(C)(C)OC(=O)N1CCc2cc(Br)cnc21,test_scaffolds
CN(C(=O)OCc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
COC(=O)c1cc(N)c2c(Cl)cc(Cl)cc2n1,test_scaffolds
COc1ccc(OCC2CCCN(c3ccc(C)nn3)C2)cc1,test_scaffolds
COc1cccn(CC(=O)NCCc2ccc(Cl)cc2)c1=O,test_scaffolds
COc1ccc2c(=O)n(CCn3cnnc3C)ccc2c1OC,test_scaffolds
N#Cc1ccc(NC(=O)NCCCN2CCOCC2)cn1,test_scaffolds
CN(CC1COCCO1)C(=O)Cn1cccc(C(F)(F)F)c1=O,test_scaffolds
CN(CCCc1cnn(C)c1)C(=O)CN1C(=O)COc2cccnc21,test_scaffolds
CCN(CC)C(=O)C1CC(NC(=O)c2c[nH]c(=O)[nH]2)CN1C,test_scaffolds
Cc1ccc(-c2noc(CNC(=O)C(C)C)n2)nn1,test_scaffolds
COCCN1CC(CNc2nc3c(s2)c(C)nn3C)CC1=O,test_scaffolds
Cc1nn(C)c(C)c1Nc1nc2c(s1)c(C)nn2C,test_scaffolds
CN(Cc1cnc2ccccn12)C(=O)C1COc2ccccc2C1,test_scaffolds
COCCc1nc(CSc2ccncc2)n(C)n1,test_scaffolds
CCc1c(C)nn(CCNC(=O)Nc2cccnc2F)c1C,test_scaffolds
COc1cc(NC(=O)NCCCN2CCOCC2)c2ncccc2c1,test_scaffolds
CCCOCCNc1nc2c(c(=O)[nH]1)Cc1ccccc1OC2,test_scaffolds
CC1CN(C(=O)Cn2ncc(N3CCCC3)cc2=O)CCCO1,test_scaffolds
Cc1nc(C)n(CCCNC(=O)C2CCOc3ccccc3C2)n1,test_scaffolds
COCCn1cnnc1CNC(=O)C1COc2ccccc2C1,test_scaffolds
Cc1ccc2c(NC(=O)NCCCn3nc(C)nc3C)cccc2n1,test_scaffolds
Cc1c(CNC(=O)C(c2cccnc2)N2CCCC2)oc2ccccc12,test_scaffolds
Cc1cc(CN(C)C(=O)CN2CCOC2=O)n(C)n1,test_scaffolds
O=C1CCCCCN1CC(=O)N1CCCC(OCc2ccccc2)C1,test_scaffolds
O=C(CN1C(=O)OCC1c1ccccc1)N1CCCCC1,test_scaffolds
COCCCn1cnnc1CNC(=O)C1COc2ccccc2C1,test_scaffolds
O=C1CCc2ccccc2N1CC(=O)N1CCCC1c1nccs1,test_scaffolds
Cc1ccc(-c2noc(-c3n[nH]c4c3CN(C)CC4)n2)nn1,test_scaffolds
CC(C)C1COC(=O)N1Cc1ccc(-n2cccn2)cc1,test_scaffolds
Cn1c(C(=O)N2CCN(c3nccs3)CC2)cc(=O)n(C)c1=O,test_scaffolds
Cc1nc(CN2CC(Cc3ccccc3)CC2=O)n(C)n1,test_scaffolds
O=C(Nc1cccc(OCc2ccccc2)c1)N1CCCC(CO)C1,test_scaffolds
CC(C)CC(O)C1CCN(c2cc(C(=O)N3CCCC3)ccn2)CC1,test_scaffolds
COCc1nc2c(c(=O)[nH]1)Cc1ccccc1OC2,test_scaffolds
CCc1nc2c(N3CCC4(CC3)CC(=O)N(CC)C4)ncnc2o1,test_scaffolds
O=C(NCc1cnn2cccnc12)C(c1cccnc1)N1CCCC1,test_scaffolds
CC(=O)N1CCCN(C(=O)Nc2ccccc2N2CCOC2=O)CC1,test_scaffolds
Cc1cccnc1CC(C)NC(=O)c1cc(=O)n(C)c(=O)n1C,test_scaffolds
COc1ccc(CCNC(=O)Cn2cccc(OC)c2=O)cc1,test_scaffolds
COc1ncccc1CN1CC(C)(C2CC2)CC1=O,test_scaffolds
COc1cccn(CC(=O)N2CC3(C)CC2CC(C)(C)C3)c1=O,test_scaffolds
CC(C)c1nc2cc(C(=O)NCc3cnn4cccnc34)ccc2o1,test_scaffolds
CCCn1cc(CNC(=O)C2CC(=O)N(Cc3cccnc3)C2)cn1,test_scaffolds
Cc1ccc(N2CCCC(COc3ccc(F)cc3)C2)nn1,test_scaffolds
Cc1nn(C)c2nc(NCCSc3nnnn3C)sc12,test_scaffolds
Cc1cc(C)nc(CCNC(=O)Nc2cc(C)c(F)cc2Cl)n1,test_scaffolds
Cc1ccccc1C(C(=O)NCc1ccc(C#N)cc1)N(C)C,test_scaffolds
CC(C)Cc1nc(CN(C)C(=O)C2CCOc3ccccc3C2)no1,test_scaffolds
CN(CC(O)CO)C(=O)Nc1ccc(SCc2ccco2)cc1,test_scaffolds
CCOC(C)CN(C)C(=O)Nc1ccc2ncccc2c1,test_scaffolds
Cc1nn(C)c2nc(N3CCC(OCc4cccnc4)CC3)sc12,test_scaffolds
COc1ccc(CN2CCN(c3nccc(N)n3)CC2=O)cc1,test_scaffolds
CCCC1CN(C(=O)c2cccc(-c3ncc[nH]3)c2)CC1NC(C)=O,test_scaffolds
CCCc1cc(CN(C)C(=O)C2COc3ccccc3C2)n[nH]1,test_scaffolds
CC(C)c1nc(CCNC(=O)Nc2cnns2)cs1,test_scaffolds
CCc1nc(CNc2nc3c(s2)c(C)nn3C)cs1,test_scaffolds
COc1cccn(CC(=O)N2CCCCC2c2ccc(F)cc2)c1=O,test_scaffolds
Cn1c(C(=O)N2CCC(CCn3cccn3)CC2)cc(=O)n(C)c1=O,test_scaffolds
CCc1nc(CCNC(=O)C2CC(=O)N(Cc3ccccn3)C2)no1,test_scaffolds
COc1cccc2c1OCC(CNC(=O)c1cc(C3CC3)n[nH]1)C2,test_scaffolds
COCCc1nc(CNc2nc3c(s2)c(C)nn3C)no1,test_scaffolds
CNC(=O)CCCNC(=O)Nc1cccc2nc(C)ccc12,test_scaffolds
Cc1ccc(-c2noc(-c3cc(C)c(C)n(C)c3=O)n2)nn1,test_scaffolds
CC1=CCN(C(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)O3)CC1,test_scaffolds
Cc1nn(C)c2nc(N3CCC4(CCCC4)C3)sc12,test_scaffolds
COCC1(N(C)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1,test_scaffolds
O=c1[nH]nc(CCNc2nc3c(c(=O)[nH]2)Cc2ccccc2OC3)[nH]1,test_scaffolds
CN(C)C(=O)CN1C(=O)C2CCC1CN(C(=O)c1ncc[nH]1)C2,test_scaffolds
Cc1nc(C2CCCN(C(=O)CN3CC4(CCCC4)CC3=O)C2)no1,test_scaffolds
N#Cc1ccc(NC(=O)N2CCCN(C(=O)C3CCC3)CC2)cn1,test_scaffolds
CC(C)c1ccc(-c2nc(-c3cccnn3)no2)c(=O)[nH]1,test_scaffolds
O=C(NCc1ccc(CO)cc1)C1CCOc2ccccc2C1,test_scaffolds
COc1cccn(CC(=O)N2CC3CC=CCC3C2)c1=O,test_scaffolds
COc1cccc(OCC2CCCN(c3ccc(C)nn3)C2)c1,test_scaffolds
COCCN(C)c1nc2c(c(=O)[nH]1)Cc1ccccc1OC2,test_scaffolds
N#CC1CCN(C(=O)CN2C(=O)OCC2c2ccccc2)CC1,test_scaffolds
COCCN(Cc1ccccc1F)C(=O)CN1CCCCC1=O,test_scaffolds
COc1ccc(NC(=O)NCc2noc(C3CCCO3)n2)c(OC)n1,test_scaffolds
CC1=CCN(C(=O)Nc2cc(S(N)(=O)=O)ccc2Cl)CC1,test_scaffolds
Cc1nc(C(C)N(C)c2nc3c(s2)c(C)nn3C)c(C)s1,test_scaffolds
O=C1C2CCC(CN(Cc3nccs3)C2)N1Cc1cscn1,test_scaffolds
Cc1nc(CN2CC(CC(C)C)CC2=O)n(C)n1,test_scaffolds
O=C(CN1C(=O)OCC1c1ccccc1)N1CCC(F)(F)CC1,test_scaffolds
CN(Cc1ccccc1C(F)(F)F)C(=O)CN1CCCCC1=O,test_scaffolds
Cc1nc2ccccc2nc1CN1CC(=O)N(C)c2ccccc2C1=O,test_scaffolds
CCN(Cc1noc(C)n1)C(=O)CN1C(=O)COc2cccnc21,test_scaffolds
COc1cccn(CC(=O)N2CCN(C3CCCC3)C(=O)C2)c1=O,test_scaffolds
Cc1nn(C)c2nc(N3CCN(c4cccnc4)CC3)sc12,test_scaffolds
O=C(NCCN1CCNC1=O)Nc1ccnn1C1CCCCC1,test_scaffolds
CC1(C2CC2)CC(=O)N(CC(=O)N2CC(Oc3ccccc3)C2)C1,test_scaffolds
O=C1CC(C(=O)N2CCc3ncccc3C2)CN1Cc1cccnc1,test_scaffolds
O=C(NCCc1ccco1)C1CCOc2ccccc2C1,test_scaffolds
O=C(Nc1ccc(-n2ccnc2)c(Cl)c1)N1CCOCC(O)C1,test_scaffolds
COCCN1C(=O)C2CCC1CN(C(=O)c1ccnc(N)c1)C2,test_scaffolds
COc1ccc(Cc2nc(-c3cc(C(C)C)on3)n(C)n2)cc1OC,test_scaffolds
Cn1nc(-c2cccnc2)cc1NC(=O)N1CCOCC(CO)C1,test_scaffolds
COCCN(Cc1ccc(C)cc1)C(=O)CN1CCCCC1=O,test_scaffolds
CC(C)C1COC(=O)N1CC(=O)N(C)CCCn1cccn1,test_scaffolds
O=C(Nc1cccc2cn[nH]c12)NC1CCOCC1,test_scaffolds
CNC(=O)C1(NC(=O)Nc2cccc(C#N)c2)CCCCC1,test_scaffolds
CCC1(CNC(=O)C(c2ccccc2C)N(C)C)CCC1,test_scaffolds
Cc1cc2cc(NC(=O)N(C)Cc3c(C)nn(C)c3C)ccc2o1,test_scaffolds
CCOC(=O)N1CCN(c2nc3c(s2)c(C)nn3C)CC1,test_scaffolds
CS(=O)(=O)N1CCC2(O)CCN(c3ccnc(N)n3)CC2C1,test_scaffolds
CCc1nc(C)ccc1OCC(=O)NCC1COc2ccccc2C1,test_scaffolds
COCCC1CCCCN1C(=O)CN1C(=O)CCc2ccccc21,test_scaffolds
COC1CCN(C(=O)Cn2ncc(N3CCCCC3)cc2=O)C1,test_scaffolds
O=C1CCCCN1CC(=O)N(Cc1ccccc1)CC(F)(F)F,test_scaffolds
Cc1ccccc1C(C(=O)NC1(C(N)=O)CCCC1)N(C)C,test_scaffolds
CN(C)c1nc2c(c(=O)[nH]1)Cc1ccccc1OC2,test_scaffolds
CCOCc1nc(-c2csc(SC)n2)n(C)n1,test_scaffolds
Cc1nn(C)c2nc(N3CCCCCC3)sc12,test_scaffolds
O=C(Nc1ccc2[nH]ccc2c1)N1CCN(C2CCOCC2)CC1,test_scaffolds
CS(=O)(=O)NCCc1nc(-c2cccnn2)no1,test_scaffolds
COc1ccc(C(C)(C)C)cc1NC(=O)NC1CCCNC1=O,test_scaffolds
CC1(C)CNC(=O)c2nc(CCc3ccco3)[nH]c2C1,test_scaffolds
CN(Cc1cc2ccccc2s1)C(=O)CN1CCCCC1=O,test_scaffolds
Cc1ccc2oc(=O)n(Cc3nc(-c4cccnn4)no3)c2c1,test_scaffolds
CC1=CCN(C(=O)Nc2ccc3oc(=O)n(C)c3c2)CC1,test_scaffolds
Cc1cc(-c2ccccc2)nc(CN2CCN(C)C2=O)n1,test_scaffolds
O=C1CCCCN1CC(=O)N1CCOc2ccc(Cl)cc2C1,test_scaffolds
COCCN1CCN(c2nc3c(s2)c(C)nn3C)CC1,test_scaffolds
CC(=O)N1CCN(c2nc3c(s2)c(C)nn3C)CC1,test_scaffolds
CN(Cc1noc2c1CCCC2)C(=O)CN1CCCCCC1=O,test_scaffolds
Cc1cc(=O)n(Cc2nc(-c3cccnn3)no2)nc1C,test_scaffolds
O=C1CC(C(=O)N2CC(c3cccnc3)C2)CN1Cc1cccnc1,test_scaffolds
COc1cccn(CC(=O)N(C)CC2COCCO2)c1=O,test_scaffolds
Cc1ccc2nc(C)c(C)c(C(=O)NCc3nnc4n3CCCC4)c2c1,test_scaffolds
CCC(CC)n1ncc(C)c1NC(=O)NCc1cn2c(n1)SCC2,test_scaffolds
CCn1ccc(CN2CC(c3ccccc3)CC2=O)n1,test_scaffolds
Cn1nc(-c2ccncc2)nc1CCc1cccc(F)c1,test_scaffolds
Cc1cc(C)n(C2CN(C(=O)Cn3c(=O)[nH]c4ccccc43)C2)n1,test_scaffolds
Cc1ccccc1C(C(=O)NCc1ccc(CO)cc1)N(C)C,test_scaffolds
Nc1ncc(-c2nc(-c3cccnn3)no2)c(-c2ccccc2)n1,test_scaffolds
Cc1cc2cc(NC(=O)N3CCCCC3c3cccnc3)ccc2o1,test_scaffolds
CCN(CC)C(=O)C1CC(NC(=O)Cc2ccc(O)cc2)CN1C,test_scaffolds
CCC(NC(C)=O)c1nc(-c2ccc(C)nn2)no1,test_scaffolds
Cc1nn(C)c2nc(NCc3nnc4n3CCCCC4)sc12,test_scaffolds
CC(C)(O)CNc1nc2c(c(=O)[nH]1)Cc1ccccc1OC2,test_scaffolds
Cc1nn(C)c2nc(N(C)CCc3noc(C(C)C)n3)sc12,test_scaffolds
CCN(CC(F)(F)F)C(=O)CN1C(=O)OCC1c1ccccc1,test_scaffolds
Cc1ccccc1C1CCCN(c2nc(CO)cs2)C1,test_scaffolds
COc1cccn(CC(=O)N2CCC(Cn3cc(C)cn3)CC2)c1=O,test_scaffolds
Cn1nc2n(c1=O)CC(c1nc(-c3cccnn3)no1)CC2,test_scaffolds
Cc1nn(C)c2nc(N3CCC(c4nncn4C)CC3)sc12,test_scaffolds
Cn1ccnc1SCCNC(=O)C1COc2ccccc2C1,test_scaffolds
O=C(NCCN1CCNC1=O)C1CCOc2ccccc2C1,test_scaffolds
O=c1[nH]c(N2CCCC2)nc2c1Cc1ccccc1OC2,test_scaffolds
CCC(=O)N1CCCC(C(=O)N2CCC(Cc3noc(C)n3)CC2)C1,test_scaffolds
CC(C)c1cc(CN(C)C(=O)CN2C(=O)OCC2C(C)C)no1,test_scaffolds
CCCn1cc(NC(=O)NCCSc2ccccn2)nn1,test_scaffolds
Cc1ccccc1C(CC(=O)NCc1n[nH]c(N)n1)c1ccccc1,test_scaffolds
CCOc1cc(CN(C)C(=O)CN2CCCCC2=O)ccc1OC,test_scaffolds
CC(c1ccccc1)n1nccc1NC(=O)NCC1CCOCC1,test_scaffolds
CN(Cc1cc[nH]n1)C(=O)C1COc2ccccc2C1,test_scaffolds
CCOCc1nc(CSc2ccncc2)n(C)n1,test_scaffolds
Cc1cnn(CCc2nc3c([nH]2)CCCNC3=O)c1,test_scaffolds
CSc1cccc(CN(C)C(=O)CN2CCCCC2=O)c1,test_scaffolds
O=C(NCCc1nc2ccccc2c(=O)[nH]1)C1COc2ccccc2C1,test_scaffolds
Cc1[nH]nc(CCc2nc(-c3ccco3)nn2C(C)(C)C)c1C,test_scaffolds
Cn1nc2c(c1NC(=O)NC1c3ccccc3CC1O)CCC2,test_scaffolds
COc1cccc2c1OCC(CNC(=O)CCCn1cncn1)C2,test_scaffolds
CNC(=O)c1cc(NC(=O)N2CC=C(C)CC2)ccc1OC,test_scaffolds
CC(=O)NC(CC(C)C)c1nc(-c2ccc(C)nn2)no1,test_scaffolds
Cc1cc(S(=O)(=O)N2CCCC(C)(c3ccccc3)C2)n(C)n1,test_scaffolds
CCn1ncnc1C(C)NC(=O)C1CCN(C(=O)COC)CC1,test_scaffolds
Cc1nn(C)c2nc(N3CCC(C(=O)N4CCOCC4)CC3)sc12,test_scaffolds
CC(=O)NC1CN(C(=O)c2cc(C)oc2C)CC1c1ccc(C)o1,test_scaffolds
CCc1c(C)nn(C)c1NC(=O)NCc1ccncc1,test_scaffolds
COc1cccc2c1OCC(CNC(=O)c1cccn1C)C2,test_scaffolds
CN(CCC(C)(C)O)c1nc2c(c(=O)[nH]1)Cc1ccccc1OC2,test_scaffolds
COc1ccccc1CC(C)N(C)C(=O)Cn1cccc(OC)c1=O,test_scaffolds
Cc1ccccc1C(C(=O)N(C)Cc1cccc(O)c1)N(C)C,test_scaffolds
Cc1cc(CN(C)C(=O)C2COc3ccccc3C2)n[nH]1,test_scaffolds
Cc1nn(C)c2nc(NCc3noc(C(C)C)n3)sc12,test_scaffolds
COCC(=O)N1CCCN(C(=O)Nc2ccc3c(c2)CCC3)CC1,test_scaffolds
COC1C2CCC1CN(C(=O)Cn1sc3ccccc3c1=O)C2,test_scaffolds
O=C1CC(c2ccccc2)CN1Cc1noc(C2CCCC2)n1,test_scaffolds
CC(NS(C)(=O)=O)c1nc(-c2cccnn2)no1,test_scaffolds
COc1cc(NC(=O)NCC2CCCO2)cc(-n2nnnc2C)c1,test_scaffolds
NC(=O)C1(c2nc(-c3ccccn3)nn2-c2ccccc2F)CC1,test_scaffolds
Cc1nn(C)c2nc(N3CCN(CC(=O)NC(C)C)CC3)sc12,test_scaffolds
Cc1cc(C)n(C2CN(C(=O)Nc3cccc4c3CCCC4)C2)n1,test_scaffolds
CC(=O)N1CCOC(CNc2ncnc3nc(C)cc(C)c23)C1,test_scaffolds
CCn1cc(CN(C)C(=O)C(c2ccccc2C)N(C)C)cn1,test_scaffolds
Cn1cc(NC(=O)N2CCN(C3CCCCC3)C(=O)C2)cn1,test_scaffolds
Cc1cnc(CNC(=O)Nc2c(C)cc(C)nc2C)cn1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCC1COc2ccccc2C1,test_scaffolds
Cc1nn(C)c2nc(N3CCN(c4ccc(Cl)cn4)CC3)sc12,test_scaffolds
CC(C)(C)c1nc2c(c(=O)[nH]1)Cc1ccccc1OC2,test_scaffolds
Cc1ccc(N2CCCC(COc3ccccc3F)C2)nn1,test_scaffolds
Cc1ccc(SCc2nc3c([nH]2)CCCNC3=O)cc1,test_scaffolds
NC(=O)C1CN(c2ncnc3c2Cc2ccccc2OC3)CCO1,test_scaffolds
Cc1n[nH]c(C)c1CCc1nc(C2CC2)nn1CCc1ccccc1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Cn1ncc(N2CCCC2)cc1=O,test_scaffolds
Cc1nc(CN(C)C(=O)Cn2sc3ccccc3c2=O)cs1,test_scaffolds
O=C(C1COc2ccccc2C1)N(Cc1nccs1)C1CC1,test_scaffolds
CCCCc1ccc(NC(=O)NCCc2n[nH]c(C)n2)cc1,test_scaffolds
COc1cccn(Cc2cccc(-n3cccn3)c2)c1=O,test_scaffolds
COc1cc(N2CCC(c3nccn3Cc3ccccc3)CC2)ncn1,test_scaffolds
CC(c1ccon1)N(C)C(=O)CN1CCOC1=O,test_scaffolds
O=C1NCCCc2[nH]c(-c3cc(-c4cccc(F)c4)no3)nc21,test_scaffolds
Cc1nn(C)c2nc(N3CCN(c4ccc(C#N)cn4)CC3)sc12,test_scaffolds
Cc1cc(C)cc(N2CCN(c3ccc(F)cn3)CC2=O)c1,test_scaffolds
COCc1noc(Cn2c(=O)[nH]c3ccccc32)n1,test_scaffolds
Cc1nc(CNc2nc3c(c(=O)[nH]2)Cc2ccccc2OC3)n[nH]1,test_scaffolds
COCC(=O)Nc1cccc(NC(=O)N2CC=C(C)CC2)c1,test_scaffolds
CC1CN(c2ncnc3c2Cc2ccccc2OC3)CC(C)O1,test_scaffolds
Cc1c(CC(N)=O)c2c(n1CCCc1ccccc1)CCCC2=O,test_scaffolds
CC(C)c1cc(C(=O)N2CC(NC(=O)N(C)C)C(C(C)C)C2)no1,test_scaffolds
CNC(=O)Cc1nc2c(c(=O)[nH]1)Cc1ccccc1OC2,test_scaffolds
COc1ccc2c(c1)OCC(CNC(=O)c1ccccn1)C2,test_scaffolds
CCN(Cc1noc(C)n1)c1nc2c(s1)c(C)nn2C,test_scaffolds
Cc1cc(C2CCCCN2C(=O)Cn2c(=O)[nH]c3ccccc32)no1,test_scaffolds
CC1(Cc2ccc3c(c2)OCO3)CCCN(C(=O)c2cc(N)[nH]n2)C1,test_scaffolds
CC(C)N(C)C(=O)CN1C(=O)OCC1c1ccccc1,test_scaffolds
CN(Cc1cc(C2CC2)[nH]n1)C(=O)Nc1cccc2c1CCC2,test_scaffolds
COc1cccc(-n2cc(CN(C)c3nccnc3N(C)C)cn2)c1,test_scaffolds
O=c1ccc(-c2nc(-c3cccnc3)nn2CC(F)(F)F)c[nH]1,test_scaffolds
O=c1ccccn1Cc1nc(-c2cccnn2)no1,test_scaffolds
Cc1nc(C(C)Nc2nc3c(s2)c(C)nn3C)cs1,test_scaffolds
CC(C)CC1CC(=O)N(CCCc2cccnc2)C1,test_scaffolds
CC(C)(C)NC(=O)CNc1nc2c(c(=O)[nH]1)Cc1ccccc1OC2,test_scaffolds
CN(CC1COCCO1)C(=O)Nc1ccccc1-c1ccccc1,test_scaffolds
COCc1noc(CN2C(=O)OCC2C(C)C)n1,test_scaffolds
CCn1cc(CN(C)C(=O)CN2CC(c3ccccc3)CC2=O)cn1,test_scaffolds
Cc1nc(CNc2nc3c(s2)c(C)nn3C)nc2c1CCCC2,test_scaffolds
CNC(=O)CCC(C)(C)NC(=O)c1c(C)c(C)nc2ccc(C)cc12,test_scaffolds
O=C(CN1C(=O)OCC1c1ccccc1)N1CCOc2ccccc21,test_scaffolds
O=C1OCC(c2ccccc2)N1Cc1ccncc1,test_scaffolds
CN(CCc1cnn(C)c1)C(=O)CN1C(=O)COc2ccccc21,test_scaffolds
Cc1nc(CC2CCN(C(=O)CN3CCNC3=O)CC2)no1,test_scaffolds
CCCn1cnnc1CNC(=O)C1COc2ccccc2C1,test_scaffolds
Cc1nc(C(C)N2CCCC2=O)n(C(C)(C)C)n1,test_scaffolds
COC(=O)N1CCC2(CC1)CC(=O)N(Cc1ccc(Cl)cc1)C2,test_scaffolds
Cc1nn(C)c2nc(N3CCN(S(=O)(=O)N(C)C)CC3)sc12,test_scaffolds
CCCn1cc(NC(=O)NC(C)Cn2cncn2)nn1,test_scaffolds
Cc1nc(CCNC(=O)Nc2ccc(Cl)c(C)c2Cl)n[nH]1,test_scaffolds
COCCc1nc(-c2cnccn2)n(CCc2ccccc2)n1,test_scaffolds
CC(C)c1nnsc1CNC(=O)C1CCOc2ccccc2C1,test_scaffolds
Cc1nnc(CCNC(=O)C(c2cccnc2)N2CCOCC2)s1,test_scaffolds
CC1CCc2cc(F)ccc2N1C(=O)CN1CCOCCC1=O,test_scaffolds
CN(CC1COCCO1)c1ncnc2c1Cc1ccccc1OC2,test_scaffolds
COc1nccnc1N1CC2CCC(C1)N(Cc1ccccn1)C2=O,test_scaffolds
Cc1cc(C)c2c(NC(C)Cn3nc(C)cc3C)ncnc2n1,test_scaffolds
CC1CN(C(=O)Nc2cccc(-c3ccn[nH]3)c2)CC(C)O1,test_scaffolds
CNC(=O)C1CC(NC(=O)Cn2cnnn2)CN1Cc1ccc(C)o1,test_scaffolds
c1ccc(-c2nc(C3CCOC3)n(C3Cc4ccccc4C3)n2)nc1,test_scaffolds
CCOc1ccc(OCc2nc(C3CCOC3)n(CC)n2)cc1,test_scaffolds
Cc1cc(C2CCCN2C(=O)CN2C(=O)COc3ccccc32)on1,test_scaffolds
O=C1CC2CCC(CN1)N2C(=O)Nc1ccccc1-n1cccn1,test_scaffolds
Cc1cc(=O)[nH]c(NCCNC(=O)Nc2ccc(C(C)(C)C)cc2)n1,test_scaffolds
Cc1nc(CCn2cnc3ccccc32)n(CC(F)(F)F)n1,test_scaffolds
CCc1nnc(CN2CC(CC(C)C)CC2=O)o1,test_scaffolds
Cc1nc(CNc2nc3c(s2)c(C)nn3C)cs1,test_scaffolds
NC(=O)C1(c2nc(C(O)c3ccccc3)nn2Cc2ccccc2)CC1,test_scaffolds
Cc1ccn(CCc2nc3c([nH]2)CCCNC3=O)n1,test_scaffolds
CC(=O)c1cc(-c2nc(-c3cccnn3)no2)c(=O)[nH]c1C,test_scaffolds
CCC(CC)n1ncc(C)c1NC(=O)N1CCCC1COC,test_scaffolds
O=C(C1CCOc2ccccc2C1)N1CCCOCC1,test_scaffolds
Cc1ncsc1CCN(C)C(=O)Cn1sc2ccccc2c1=O,test_scaffolds
COc1ccnc(CN2C(=O)OCC2C(C)C)c1,test_scaffolds
COc1ccc2c(c1)OCC1(CO)CN(c3nc(C)cc(C)n3)CC21,test_scaffolds
Cc1occc1C(=O)N1CC2c3ccccc3OCC2(CO)C1,test_scaffolds
Cc1ccc2c(NC(=O)NCCN(C)S(C)(=O)=O)cccc2n1,test_scaffolds
CCCn1nc(C)c(CNC(=O)Nc2ccc3c(c2)CC(=O)N3)c1C,test_scaffolds
O=C1CCCCCN1CC(=O)N1CCOc2ccc(Cl)cc2C1,test_scaffolds
Cn1c(=O)n(Cc2cncn2C2CCCCC2)c2cnccc21,test_scaffolds
O=C(Nc1ccc(-c2cscn2)cc1)N1CC2C3CCC(O3)C2C1,test_scaffolds
Cc1ccc(-c2noc(-c3c(C)c(Cl)c(C)[nH]c3=O)n2)nn1,test_scaffolds
Cc1nn(C)c2nc(N3CCCC3c3nccs3)sc12,test_scaffolds
Cc1nn(C)c2nc(N(C)Cc3csc(C(C)C)n3)sc12,test_scaffolds
COc1cccc2c1OCC(NCc1nccn1-c1cccc(C)c1)C2,test_scaffolds
CCN(CC)C(=O)C1CC(NC(=O)c2ccsc2)CN1C,test_scaffolds
Cc1ccc(-c2noc(-c3nn(C)c4c3CCCC4)n2)nn1,test_scaffolds
CCc1c(C)nn(C)c1NC(=O)N(C)Cc1cc(C(C)(C)C)n[nH]1,test_scaffolds
COc1ccc(C(C)(C)C)cc1NC(=O)NCc1c[nH]c(=O)[nH]c1=O,test_scaffolds
COc1cc(NC(=O)N2CCCC2CO)cc(-n2cnnn2)c1,test_scaffolds
Cc1c(CNC(=O)C2CCCN(C(=O)N(C)C)C2)oc2ccccc12,test_scaffolds
CCCC1CN(Cc2cnc(N3CCOCC3)nc2)CC1NC(C)=O,test_scaffolds
CN(Cc1ccc2nonc2c1)C(=O)CN1CCN(C)C1=O,test_scaffolds
Cc1cc(N2CCN(C(=O)Nc3ccc(C#N)nc3)CC2)nc(N)n1,test_scaffolds
Cc1ccccc1C(C(=O)NCCCn1cnnc1)N(C)C,test_scaffolds
COCCc1nc(C2CC(=O)N(CC(C)C)C2)n(C)n1,test_scaffolds
Cc1ccc(-c2noc(-c3ccc(N)nc3)n2)nn1,test_scaffolds
COCCc1nc2ccc(C(=O)N3CCC(NC(C)=O)C3)cc2o1,test_scaffolds
Cc1n[nH]c(C2CCCN2C(=O)Nc2ccc(C#N)nc2)n1,test_scaffolds
COCCc1noc(CN2C(=O)OCC2C(C)C)n1,test_scaffolds
CC(C)C(=O)NCCNc1nc2c(c(=O)[nH]1)Cc1ccccc1OC2,test_scaffolds
CN1CCN(CC(=O)N2CCCC(c3ccc(Cl)cc3)C2)C1=O,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)C2CCOc3ccccc3C2)CC1,test_scaffolds
COCCc1nc(CCc2nc3ccccc3[nH]2)n(C)n1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)N2CC=C(C)CC2)cc1,test_scaffolds
CCn1cc(NC(=O)NCc2ccsc2)nn1,test_scaffolds
COCC1CCCN1C(=O)Nc1cccc2c1CCCC2,test_scaffolds
Cc1cc(N2CCC(c3nccn3Cc3ccccc3)CC2)nc(N)n1,test_scaffolds
COc1ccc(C2CN(Cc3ccccn3)CC2NC(C)=O)cc1,test_scaffolds
Cc1nn(C)c2nc(N3CCN(CCC(N)=O)CC3)sc12,test_scaffolds
Cc1ccc(C(=O)NCCc2nc(-c3ccc(C)nn3)no2)cc1,test_scaffolds
Cn1cc(CN(C(=O)CN2CCCC2=O)C2CC2)cn1,test_scaffolds
Cc1cc(=O)c2ccccc2n1CC(=O)N(C)Cc1ccoc1,test_scaffolds
COc1cccn(C(C)C(=O)NC2CCCC2)c1=O,test_scaffolds
O=C(NCCN1CCCOC1=O)Nc1cccc(-c2cnco2)c1,test_scaffolds
COCC1CCCN1C(=O)Nc1cccc(-n2cnnn2)c1,test_scaffolds
CC1(c2ccccc2)CCCN(C(=O)c2ccc3[nH]c(CO)nc3c2)C1,test_scaffolds
COc1cc(N(C)Cc2cccc(-n3cccn3)c2)nc(N)n1,test_scaffolds
COc1cc(F)c(CN2CC3(CCCCC3)CC2=O)cc1OC,test_scaffolds
O=C1OCCN1Cc1nc(-c2ccccn2)nn1C1CCCCC1,test_scaffolds
O=C1NCCCc2[nH]c(-c3nncn3CCc3ccccc3)nc21,test_scaffolds
CCn1cc(NC(=O)N2CCCC2c2nccs2)nn1,test_scaffolds
Cc1nc2c(c(N3CCOCC3)n1)Cc1ccccc1OC2,test_scaffolds
CCCCn1nc(CC(N)=O)nc1-c1cc(C)on1,test_scaffolds
CCOc1ncccc1CNC(=O)c1cc(=O)n(C)c(=O)n1C,test_scaffolds
CN(CCC(O)c1ccccc1)C(=O)c1ccc2ccn(C)c2c1,test_scaffolds
Cc1ncc(-c2nc(-c3cccnn3)no2)c(-c2ccccc2)n1,test_scaffolds
CN(CCc1cnn(C)c1)C(=O)Cn1c(=O)ccc2ccccc21,test_scaffolds
Cc1nn(C)c2nc(N(C)C(C)c3ccc4c(c3)OCCO4)sc12,test_scaffolds
COC(=O)c1ccc(NC(=O)NC2CCC2)c(Cl)c1,test_scaffolds
COc1ccc2c(c1)OCC(CNC(=O)Cn1ccnc1)C2,test_scaffolds
CCCn1cnnc1CN(C)C(=O)C1COc2ccccc2C1,test_scaffolds
O=C(NCCSc1cn[nH]n1)C1CCOc2ccccc2C1,test_scaffolds
CCn1cc(CN(C)C(=O)Cn2ccc3ccccc3c2=O)c(C)n1,test_scaffolds
CCN(Cc1c(F)cccc1Cl)C(=O)CN1CCCCC1=O,test_scaffolds
COCc1cc(CNc2nc3c(s2)c(C)nn3C)n[nH]1,test_scaffolds
CCc1nnc(N2CC(NC(C)=O)C(c3ccc(C)o3)C2)s1,test_scaffolds
COCCCNc1nc2c(c(=O)[nH]1)Cc1ccccc1OC2,test_scaffolds
Cc1cc(CNC(=O)C2COc3ccccc3C2)n[nH]1,test_scaffolds
CCn1ccc(CN2CC(Cc3ccccc3)CC2=O)n1,test_scaffolds
Cc1nc2c(c(NC3CCCNC3=O)n1)Cc1ccccc1OC2,test_scaffolds
CCCC1C=CCN1C(=O)CN1C(=O)COc2ccccc21,test_scaffolds
CCN(CC1CCOCC1)C(=O)Cn1cccc(C(F)(F)F)c1=O,test_scaffolds
CCc1nnc(CN(CC)C(=O)CN2CC3(CCCC3)CC2=O)o1,test_scaffolds
COCCN1CCN(C(=O)Nc2ccc3occc(=O)c3c2)CC1,test_scaffolds
Cc1nn(C)c2nc(NCC3(C)COC3)sc12,test_scaffolds
CNC(=O)CC(C)N(C)C(=O)Nc1cccc2ccc(C)nc12,test_scaffolds
COCCC1CCCCN1C(=O)Cn1c(C)cc(=O)c2ccccc21,test_scaffolds
CC(C)(CO)CCCNc1nc2c(c(=O)[nH]1)Cc1ccccc1OC2,test_scaffolds
COC(=O)CC1CCN(C(=O)Nc2cccc3ccccc23)C1,test_scaffolds
Cc1ccc(-c2noc(CCN(C)S(C)(=O)=O)n2)nn1,test_scaffolds
Cc1nonc1CC(=O)N1CC2CCC(C1)N(CC(=O)N(C)C)C2=O,test_scaffolds
Cc1ccc(-c2cc(Cn3c(C)c(C)oc3=O)on2)cc1,test_scaffolds
CCN(C(=O)Nc1cccc(OC2CCCC2)c1)C1COCC1O,test_scaffolds
CCOC(=O)CN1CCN(c2nc3c(s2)c(C)nn3C)CC1,test_scaffolds
COc1cccn(CC(=O)NCCc2ccc(F)cc2)c1=O,test_scaffolds
COc1cccc(C2CCN2C(=O)Cn2ccc3ccccc3c2=O)c1,test_scaffolds
COCc1cc(CN(C)C(=O)C2COc3ccccc3C2)n[nH]1,test_scaffolds
COc1cccc(NC(=O)NCCc2nc(C)cc(C)n2)c1,test_scaffolds
CC(=O)NC(C)Cc1nc(-c2ccc(C)nn2)no1,test_scaffolds
CCCCn1nc(C)nc1CSc1ccncc1,test_scaffolds
CN(Cc1ccon1)C(=O)C1COc2ccccc2C1,test_scaffolds
CCN(CC)C(=O)C1CC(NC(=O)Cc2ccc(CO)cc2)CN1C,test_scaffolds
Cc1ccc(-c2noc(-c3ccc(C#N)nc3)n2)nn1,test_scaffolds
COc1ccc2c(c1)OCC1(CO)CN(c3nccc(OC)n3)CC21,test_scaffolds
CN(C)C(=O)CCCNc1nc2c(c(=O)[nH]1)Cc1ccccc1OC2,test_scaffolds
Cc1nn(C)c2nc(N3CCN(c4ncccc4C#N)CC3)sc12,test_scaffolds
Cc1nc(-c2nc(Cn3cnnn3)n(Cc3ccccc3)n2)cs1,test_scaffolds
CC(C)c1nc(CCN(C)C(=O)Cn2c(=O)[nH]c3ccccc32)no1,test_scaffolds
Cn1cc(NC(=O)NC(C)(C)CC2Cc3ccccc3C2)cn1,test_scaffolds
O=C1CCOCCN1Cc1nnc(-c2ccccc2)o1,test_scaffolds
CCn1cc(NC(=O)N2CC=C(c3ccc(F)cc3)CC2)nn1,test_scaffolds
O=C(NCC1(O)CCCCC1)Nc1ccc(-n2cncn2)cc1,test_scaffolds
CCCn1cc(CNC(=O)C(c2ccccc2C)N(C)C)cn1,test_scaffolds
CCn1c(C)cc(C)c(-c2nc(-c3cccnn3)no2)c1=O,test_scaffolds
O=C1C2CCC(CN(c3ncccc3F)C2)N1Cc1ccccn1,test_scaffolds
O=C(Nc1ccc(Cl)cc1C(F)(F)F)NC1CCCNC1=O,test_scaffolds
O=C(Nc1ccc2c(c1)CCC2)N1CCCC1CO,test_scaffolds
Cc1ccc(NC(=O)NCCCN2CCc3ccccc32)cn1,test_scaffolds
CCOC(=O)Cc1ccc(NC(=O)NC2CCC(O)CC2)cc1,test_scaffolds
CC(C)n1cnnc1CN(C)C(=O)C1COc2ccccc2C1,test_scaffolds
Cc1nn(C)c2nc(N(C)CC3Cc4ccccc4O3)sc12,test_scaffolds
O=C(Nc1cccc2c1CCC2)N1CCCC(c2nc[nH]n2)C1,test_scaffolds
CCc1c(C)cc(-c2nc(-c3ccc(C)nn3)no2)c(=O)n1C,test_scaffolds
COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(F)cc1,test_scaffolds
NC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1,test_scaffolds
NC(c1ccc(F)cc1)c1nc(COc2ccc(Cl)cc2)n[nH]1,test_scaffolds
COc1ccc(OCc2n[nH]c(C(N)c3ccc(F)cc3)n2)cc1,test_scaffolds
NC(c1ccc(F)cc1)c1nc(COc2ccc(F)cc2)n[nH]1,test_scaffolds
NC(c1ccccc1)c1nc(COc2ccccc2)n[nH]1,test_scaffolds
NC(c1ccccc1)c1nc(COc2ccc(Cl)cc2)n[nH]1,test_scaffolds
COc1ccc(OCc2n[nH]c(C(N)c3ccccc3)n2)cc1,test_scaffolds
NC(c1ccccc1)c1nc(COc2ccc(F)cc2)n[nH]1,test_scaffolds
COc1cccc(C(N)c2nc(COc3ccccc3)n[nH]2)c1,test_scaffolds
COc1cccc(C(N)c2nc(COc3ccc(Cl)cc3)n[nH]2)c1,test_scaffolds
COc1ccc(OCc2n[nH]c(C(N)c3cccc(OC)c3)n2)cc1,test_scaffolds
COc1cccc(C(N)c2nc(COc3ccc(F)cc3)n[nH]2)c1,test_scaffolds
NC(c1ccc(Cl)cc1)c1nc(COc2ccccc2)n[nH]1,test_scaffolds
COc1ccc(OCc2n[nH]c(C(N)c3ccc(Cl)cc3)n2)cc1,test_scaffolds
NC(c1ccc(Cl)cc1)c1nc(COc2ccc(F)cc2)n[nH]1,test_scaffolds
CC(O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O,test_scaffolds
COC(=O)CSc1cc(C)nc2ccc(C)cc12,test_scaffolds
COC(=O)CSc1cc(C)nc2c(C)cccc12,test_scaffolds
COC(=O)CSc1cc(C)nc2c(OC)ccc(OC)c12,test_scaffolds
CCOc1ccc2nc(C)cc(SCC(=O)OC)c2c1,test_scaffolds
COC(=O)CSc1cc(C)nc2c(F)cccc12,test_scaffolds
COC(=O)CSc1cc(C)nc2ccc(F)cc12,test_scaffolds
CCOc1cccc2c(SCC(=O)OC)cc(C)nc12,test_scaffolds
COC(=O)CSc1cc(C)nc2ccc(N(C)C)cc12,test_scaffolds
COC(=O)CSc1cc(C)nc2c(OC)cccc12,test_scaffolds
COC(=O)CNc1cc(C)nc2c(C(F)(F)F)cccc12,test_scaffolds
Cc1c2c(=O)[nH]c3ccc(Cl)cc3c2nn1C1CCCCO1,test_scaffolds
NC(=O)C1CCCCC1C(=O)Nc1ccc(Cl)c(Cl)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(C2=NC(N)NC=C2)C1,test_scaffolds
O=S(=O)(c1ccccc1)n1ncc2c(CO)cccc21,test_scaffolds
Cn1cc(C(=O)OC(C)(C)C)c2ccc(F)nc21,test_scaffolds
O=C1NCCSc2ccc(Br)cc21,test_scaffolds
FC(F)(F)c1nn(C2CCCCO2)cc1Br,test_scaffolds
CC(C)(C)OC(=O)N1CCC(c2nccs2)CC1,test_scaffolds
COC(=O)c1cnn2c1CN(Cc1ccccc1)CC2,test_scaffolds
N#Cc1c[nH]c2nc(SCc3ccccc3)ncc12,test_scaffolds
COc1cc(C(C)=O)c(N)cc1OCCCN1CCOCC1,test_scaffolds
CN(C)C(=O)N1CCN(CCCC(=O)c2ccc(F)cc2)CC1,test_scaffolds
Cc1c(Br)cncc1CC1(O)CCOCC1,test_scaffolds
OC1(Cc2cncc(Br)c2)CCOCC1,test_scaffolds
CCOC(=O)c1cnn(-c2ccnc(N3CCOCC3)c2)c1,test_scaffolds
OCc1cnn(-c2ccnc(N3CCOCC3)c2)c1,test_scaffolds
CCOC(=O)c1cc2cc(Br)cnc2s1,test_scaffolds
CS(=O)(=O)Nc1ccc(OCC2CC2)cc1O,test_scaffolds
COC(=O)C1=C(N2CCCCC2C)CCN(C)C1,test_scaffolds
CCOC(=O)c1cc2c(s1)CCN(C(=O)OCc1ccccc1)C2,test_scaffolds
CC(C)(C)OC(=O)n1cc(Br)c2ccncc21,test_scaffolds
CCOC(=O)C1CC(=O)CCN1C(=O)OCc1ccccc1,test_scaffolds
O=C1NCCNC1Cc1ccccc1C(F)(F)F,test_scaffolds
O=C1NCCNC1Cc1ccccc1OC(F)(F)F,test_scaffolds
O=C1NCCNC1Cc1cccc(OC(F)(F)F)c1,test_scaffolds
O=C1NCCNC1Cc1ccc(OC(F)(F)F)cc1,test_scaffolds
O=C1NCCNC1Cc1c(Cl)cccc1Cl,test_scaffolds
COc1cccc(CC2NCCNC2=O)c1OC,test_scaffolds
COc1ccc(CC2NCCNC2=O)c(OC)c1,test_scaffolds
COc1ccc(OC)c(CC2NCCNC2=O)c1,test_scaffolds
COc1ccc(CC2NCCNC2=O)cc1OC,test_scaffolds
COc1ccc(CC2NCCNC2=O)c(OC)c1OC,test_scaffolds
COc1cc(OC)c(OC)cc1CC1NCCNC1=O,test_scaffolds
COc1cc(CC2NCCNC2=O)cc(OC)c1OC,test_scaffolds
CCOC(=O)c1nc(-c2ccc(C)cc2OC)cs1,test_scaffolds
CCOC(=O)c1nc(-c2ccc(C)c(OC)c2)cs1,test_scaffolds
CCOC(=O)c1nc(-c2ccc(Br)c(OC)c2)cs1,test_scaffolds
CCOC(=O)c1nc(-c2cc(C)cc(C)c2)cs1,test_scaffolds
CCOC(=O)c1nc(-c2cc(C)cc(F)c2)cs1,test_scaffolds
CCOC(=O)c1nc(-c2cc(F)cc(Br)c2)cs1,test_scaffolds
CC(C)(C)OC(=O)N1CCNCC1c1cccnc1,test_scaffolds
CCOC(=O)Cc1nc2cc(Br)ccc2o1,test_scaffolds
O=C1COc2cc(OCc3ccccc3)ccc2C1,test_scaffolds
O=C1NCCNC1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1,test_scaffolds
CCOC(=O)c1ccc2cc(Br)ccc2n1,test_scaffolds
CCOC(=O)c1ccc2ccc(Br)cc2n1,test_scaffolds
CCOC(=O)Cc1ccc2ccc(Br)cc2n1,test_scaffolds
CC(C)(C)OC(=O)N1CCCC(n2cccn2)C1,test_scaffolds
Brc1ccc2c(c1)CCNC21COC1,test_scaffolds
Cc1nn(-c2ccccc2)nc1C(=O)c1c(C)nn(C)c1O,test_scaffolds
CC(C)(C)OC(=O)N1Cc2cccc(Cl)c2C1,test_scaffolds
CC(C)(C)OC(=O)N1Cc2cccc(C(F)(F)F)c2C1,test_scaffolds
COc1cnc(-c2ccccn2)nc1Nc1ccc2cn[nH]c2c1,test_scaffolds
Brc1cnn2cc(-c3ccccc3)cnc12,test_scaffolds
Cc1c(-c2cccnc2)c(=O)oc2cc(O)ccc12,test_scaffolds
COC(=O)c1cnc2ccc(Br)cc2c1,test_scaffolds
CCOc1ccc2ccc(Br)cc2n1,test_scaffolds
FC(F)(F)c1c[nH]c2nccc(Br)c12,test_scaffolds
CCOc1cnc2ccc(Br)cc2c1,test_scaffolds
c1ccc(-c2ccc3ccc4ccc(-c5ccccn5)nc4c3n2)nc1,test_scaffolds
CC(C)(C)OC(=O)N1CCN(c2cccc3c2NCCC3)CC1,test_scaffolds
N#CCC1=CN=C2C=CC(OCc3ccccc3)=CC12,test_scaffolds
NC(=O)CC1=CN=C2C=CC(OCc3ccccc3)=CC12,test_scaffolds
CCOC1C(O)C(CO)OC1n1ccc(=O)[nH]c1=O,test_scaffolds
Cc1cc(=O)oc2cc(OC3C(O)C(O)C(O)C(O)C3O)ccc12,test_scaffolds
CCOC(=O)Cn1cc2c(n1)C(NC(=O)OC(C)(C)C)CCC2,test_scaffolds
OCCNCc1nc(-c2cccc(Br)c2)cs1,test_scaffolds
COC(=O)c1cnc2c(F)cc(C)cc2c1Cl,test_scaffolds
CCOC(=O)c1nc2c(OC)cccc2c(F)c1C,test_scaffolds
O=C1OC2CC1(O)CC1OC3(CCCCC3)OC21,test_scaffolds
OCCC1=CN=C2C=CC(OCc3ccccc3)=CC12,test_scaffolds
COC(=O)c1cnc2cc(Br)ccc2c1,test_scaffolds
CCOC(=O)C1CCC(=O)c2c(F)cc(F)cc21,test_scaffolds
O=C1Cn2ncnc2-c2cc(Br)ccc2N1,test_scaffolds
CC(C)(C)OC(=O)N1CCOc2ncccc2C1,test_scaffolds
CCOc1ccc2c(n1)OCCN(C(=O)OC(C)(C)C)C2,test_scaffolds
CC(C)Oc1ccc2c(n1)OCCN(C(=O)OC(C)(C)C)C2,test_scaffolds
COC(=O)c1cccc(CN2CCN(C(=O)OC(C)(C)C)CC2)c1,test_scaffolds
COC(=O)c1ccccc1CN1CCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
Cc1cn(C2OC(CO)C(O)C2(C)O)c(=O)[nH]c1=O,test_scaffolds
O=C(NCCc1c[nH]cn1)c1ccc2cnccc2n1,test_scaffolds
CC(C)(C)OC(=O)N1Cc2ccc(CCO)cc2C1,test_scaffolds
CCOC(=O)c1ccc(Br)c2cccnc12,test_scaffolds
COC(=O)c1cc(Br)cc2cccnc12,test_scaffolds
N#Cc1ccc(OC2CCN(C(=O)OCc3ccccc3)CC2)cc1,test_scaffolds
CCOC(=O)c1cc(Br)cc2cccnc12,test_scaffolds
NC(=O)c1cc(Br)cc2cccnc12,test_scaffolds
COC(=O)c1c(Br)ccc2cccnc12,test_scaffolds
CCOC(=O)c1c(Br)ccc2cccnc12,test_scaffolds
NC(=O)c1c(Br)ccc2cccnc12,test_scaffolds
NC(=O)c1ccc(Br)c2cccnc12,test_scaffolds
COc1ccc(-n2cnc3cc(Br)ccc32)cc1OC,test_scaffolds
Clc1cccc(Cl)c1-c1cncc2nccn12,test_scaffolds
CC(C)(C)OC(=O)N1C2C=C(c3ccccn3)CC1CC2,test_scaffolds
FC(F)(Br)C1=NCCN1c1ccccc1,test_scaffolds
CCOc1ccnc2ccc(Br)cc12,test_scaffolds
CC(C)(C(=O)c1ccc(Br)cc1)c1nc[nH]n1,test_scaffolds
CC(=O)c1cccc(-c2nc3ccccc3n2C)n1,test_scaffolds
CC(C)(C)OC(=O)NC1CCC(=O)c2ccccc21,test_scaffolds
Cc1nc2ccccc2cc1NC(=O)OC(C)(C)C,test_scaffolds
COC(=O)c1cnc2c(Br)cccc2c1,test_scaffolds
O=C1OC2(CCCCC2)C(=O)C1c1ccc(Cl)cc1Cl,test_scaffolds
Cn1c(=O)[nH]c2ccc(OCc3ccccc3)cc21,test_scaffolds
Cn1c(=O)[nH]c2cc(OCc3ccccc3)ccc21,test_scaffolds
COc1cccc2c(=O)n(N)c(-c3ccc(Cl)cc3)nc12,test_scaffolds
COC(=O)CC1c2ccccc2CN1C(=O)OC(C)(C)C,test_scaffolds
CCOC(=O)N1CCC2(CC1)OCCc1ccccc12,test_scaffolds
COC(=O)c1ccc(OC)c2nc(C(F)(F)F)ccc12,test_scaffolds
CSc1ncc2c(=O)[nH]n(C3CCCC3)c2n1,test_scaffolds
CN(c1ccccc1)c1ccncc1S(N)(=O)=O,test_scaffolds
CN(C(=O)OC(C)(C)C)C1CC1c1cc(O)ccc1OCC1CC1,test_scaffolds
CC(=O)Oc1cn(Cc2ccc(F)cc2)c2ccccc12,test_scaffolds
O=C1CCC2(C(=O)OCc3ccccc3)CCCN12,test_scaffolds
Fc1cnc2[nH]c(C3CC3)cc2c1Br,test_scaffolds
Clc1cnc2[nH]c(C3CC3)cc2c1Br,test_scaffolds
FC(F)(F)c1c(Br)cnc2[nH]ccc12,test_scaffolds
CCOC(=O)c1cc2cccnc2n1C(=O)OC(C)(C)C,test_scaffolds
CCOC(=O)c1cc2cc(OCC)cnc2n1C(=O)OC(C)(C)C,test_scaffolds
CCOC(=O)c1cc2cc(O)cnc2n1C(=O)OC(C)(C)C,test_scaffolds
CCOC(=O)c1cc2cc(C)cnc2n1C(=O)OC(C)(C)C,test_scaffolds
CC(C)(C)OC(=O)Cn1ccc2cc(Br)cnc21,test_scaffolds
CC(C)(C)OC(=O)n1cc(C#N)c2cc(Br)cnc21,test_scaffolds
CC(C)(C)OC(=O)n1cc(F)c2cc(Br)cnc21,test_scaffolds
CC(C)(C)OC(=O)n1ccc2c(C#N)c(Br)cnc21,test_scaffolds
CCOC(=O)CCn1ccc2c(Cl)ccnc21,test_scaffolds
CCOC(=O)c1cc2c(N)c(C(=O)OCC)n(C)c2nc1C,test_scaffolds
NC(=O)Cc1cc2c(Br)ccnc2[nH]1,test_scaffolds
CN(C)C(=O)Cc1cc2c(Br)ccnc2[nH]1,test_scaffolds
CNC(=O)Cc1cc2c(Br)ccnc2[nH]1,test_scaffolds
CC(C)(C)OC(=O)Cc1cc2c(Br)ccnc2[nH]1,test_scaffolds
NC(=O)c1[nH]c2ncc(Br)cc2c1N,test_scaffolds
CCOC(=O)c1[nH]c2ncccc2c1NC(=O)c1ccccc1,test_scaffolds
COC(=O)c1[nH]c2ncccc2c1Br,test_scaffolds
COC(=O)c1cc2cc(S(C)(=O)=O)cnc2[nH]1,test_scaffolds
COC(=O)c1cc2cc(NC(=O)C(C)(C)C)cnc2n1C,test_scaffolds
CCOC(=O)c1cc2c(C(=O)OCC)c(C)[nH]c2nc1C,test_scaffolds
CN(C)C(=O)c1c[nH]c2nccc(Br)c12,test_scaffolds
CNC(=O)c1c[nH]c2ncc(Br)cc12,test_scaffolds
CCOC(=O)c1cn(C(C)(C)C)c2nc(N)ccc12,test_scaffolds
CNC(=O)CN1CC2(CCCCN2C(=O)OC)C1=O,test_scaffolds
O=C1N(CCOc2ccccc2)CC12CN(Cc1ccccc1)C2,test_scaffolds
CC(C)(C)OC(=O)N1CCC2(CCN(S(C)(=O)=O)CC2)C1,test_scaffolds
CC(=O)N1CCC2(CC1)CCN(C(=O)OC(C)(C)C)C2,test_scaffolds
CCOC(=O)c1cc(OC(C)=O)c2cc(N3CCOCC3)ccc2c1,test_scaffolds
COC(=O)c1cc(O)c2cc(N3CCOCC3)ccc2c1,test_scaffolds
COc1cc2c(Cl)c(C#N)cnc2c(OC)c1OC,test_scaffolds
CCOc1cc2c(Cl)c(C#N)cnc2cc1F,test_scaffolds
COCCOc1ccc2c(Cl)c(C#N)cnc2c1,test_scaffolds
COCCOc1cc2c(Cl)c(C#N)cnc2cc1F,test_scaffolds
N#Cc1cnc2c(C(F)(F)F)cccc2c1Cl,test_scaffolds
COc1cc2ncc(C#N)c(Cl)c2cc1OC(C)=O,test_scaffolds
CCOc1cc2c(Cl)c(C#N)cnc2cc1NC(C)=O,test_scaffolds
COc1cc2c(Cl)c(C#N)cnc2cc1NC(C)=O,test_scaffolds
COc1cc2ncc(C#N)c(Cl)c2cc1NC(C)=O,test_scaffolds
CC(=O)Nc1c[nH]c2ncc(Br)c(F)c12,test_scaffolds
CCOC(=O)COc1cc2ncc(C#N)c(Cl)c2cc1OC,test_scaffolds
CCOC(=O)COc1cc2c(Cl)c(C#N)cnc2cc1OC,test_scaffolds
COC(=O)COc1cc2c(Cl)c(C#N)cnc2cc1OC,test_scaffolds
CC(C)CC(=O)Nc1c[nH]c2ncc(Br)c(F)c12,test_scaffolds
COC(=O)Nc1cccc(-c2c[nH]c3ncc(Cl)cc23)n1,test_scaffolds
Cc1csc(C(C)CNC(=O)Nc2cccc(N3CCCC3)c2)n1,test_scaffolds
COc1ccc(F)c(NC(=O)N(CCO)C2CCCCC2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)N(CCO)C2CCCCC2)cc1C,test_scaffolds
CCC1(C)CCCN(C(=O)Nc2ccccc2CN2CCNC2=O)C1,test_scaffolds
CC(=O)c1ccc(NC(=O)N(CCO)C2CCCCC2)cc1Cl,test_scaffolds
Cc1cc(NC(=O)N2CCN(Cc3ccc(Cl)cn3)CC2)no1,test_scaffolds
CC(C)(O)C1CCCN1C(=O)NCc1ccc(-n2cncn2)cc1,test_scaffolds
O=S(=O)(Nc1cn[nH]c1)c1cc(Br)cc2c1OCC2,test_scaffolds
CCCn1cc(CNc2nnc(-c3ccoc3C)o2)cn1,test_scaffolds
CC1(CNS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CCC1,test_scaffolds
CCc1nn(C)c(CC)c1S(=O)(=O)NCC(O)c1ccsc1,test_scaffolds
CC(C)c1nnc(CNC(=O)c2cc(C#N)c[nH]2)n1C,test_scaffolds
Cc1nn(C)c(C)c1CCCNC(=O)N1CCCC1C(C)(C)O,test_scaffolds
FC(F)(F)c1nn(C2CCCC2)c2ccncc12,test_scaffolds
Cc1cc(Cn2nc(C)c(CCO)c2C)c2ccccc2n1,test_scaffolds
COc1cc2ccncc2cc1OCc1noc(-c2ccoc2)n1,test_scaffolds
COc1ccc2c(c1)C(=O)CCN2C(=O)c1cc2ccccc2o1,test_scaffolds
CC(Nc1nnc(C(C)(C)C)s1)c1nnc2n1CCC2,test_scaffolds
Cn1cc(-c2cccc(CNc3ccc(S(C)(=O)=O)nc3)c2)cn1,test_scaffolds
COC(=O)c1coc(C(=O)N(C)C(C)Cc2cccs2)c1,test_scaffolds
Cc1nnc(CN(C(=O)c2scnc2C2CCCC2)C(C)(C)C)o1,test_scaffolds
CC(=O)c1ccc(NC(=O)N2CCN(c3ncc(F)cn3)CC2)cc1,test_scaffolds
O=C(c1cc[nH]n1)N1CCc2c1cccc2C(F)(F)F,test_scaffolds
CC1(CCNC(=O)NCC2(c3ccc(F)cc3F)CC2)OCCO1,test_scaffolds
O=C(NCC1(C2CC2)CCC1)Nc1ccncc1F,test_scaffolds
OC(CNc1nnc(-c2ccccn2)s1)c1ccccc1Cl,test_scaffolds
O=S(=O)(Cc1noc2ccccc12)NCc1cc2ccccc2[nH]1,test_scaffolds
Cc1ccc2c(c1)C(NS(=O)(=O)Cc1noc3ccccc13)CO2,test_scaffolds
Cn1ccc(CNC(=O)NCCCC2CCCCO2)c1,test_scaffolds
CCOc1ccc2cc(C(=O)NCCCC3CCCCO3)[nH]c2c1,test_scaffolds
Cc1cccc(CS(=O)(=O)Nc2ccc(F)cn2)c1,test_scaffolds
COc1cc[nH]c(=NS(=O)(=O)Cc2ccccc2F)c1,test_scaffolds
Cc1nc(CN(C)c2ncccc2C(=O)OC(C)C)cs1,test_scaffolds
CC(C)OC(=O)c1cccnc1N1CCCC(c2cn[nH]c2)C1,test_scaffolds
Cc1cncc(NCc2cccc(S(=O)(=O)N3CCCCC3)c2)n1,test_scaffolds
Cc1cncc(NC2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1,test_scaffolds
O=C(NC1C=CCCC1)NC1CS(=O)(=O)c2ccccc21,test_scaffolds
CC1(CO)CCN(C(=O)NC2CC3CCCc4cccc2c43)CC1,test_scaffolds
O=c1[nH]nc2n1CCN(Cc1nnc(-c3cccs3)o1)C2,test_scaffolds
O=C1NCCN(C(=O)c2cc3ccccc3o2)c2ccccc21,test_scaffolds
COc1ccc(OC)c(CNC(=O)c2coc(C3CC3)n2)c1,test_scaffolds
Cc1nc(N(C)C)nc(N2CCn3c(n[nH]c3=O)C2)n1,test_scaffolds
CN(CCOc1ccccc1F)c1cccnc1C#N,test_scaffolds
Cc1cc(Cn2ccc(C(C)O)n2)c2ccccc2n1,test_scaffolds
OCCOc1ccc(OCCc2ccc3c(c2)CCO3)cc1,test_scaffolds
Brc1ccc(NCc2nc3cccnc3s2)cc1,test_scaffolds
COC(=O)c1cccc(NCc2nc3cccnc3s2)c1,test_scaffolds
COc1cc(F)cc(NCc2nc3cccnc3s2)c1,test_scaffolds
Cc1nnc(CNS(=O)(=O)Cc2cccc(C#N)c2)n1C1CC1,test_scaffolds
Cc1cccc(C)c1NCC(=O)NC(C)(CO)C1CCCCC1,test_scaffolds
CC(C)(C)OC(=O)NCCC(=O)N1CCn2c(n[nH]c2=O)C1,test_scaffolds
O=C1CC(NC(=O)Nc2cc(Cl)ccc2Cl)CN1,test_scaffolds
Cn1cc(NC(=O)N2Cc3ccccc3C2)c(C(F)(F)F)n1,test_scaffolds
Cc1nnccc1NC(=O)N(C)CCc1cccs1,test_scaffolds
Cc1noc(C2CC2)c1NC(=O)N(C)C(C)c1ccncc1,test_scaffolds
CC1(C)CN(C(=O)Nc2cccc(-n3cn[nH]c3=O)c2)C1(C)C,test_scaffolds
COc1ccc(CNC(=O)Nc2ccnc(C)n2)cc1OC,test_scaffolds
NC(=O)C1(NC(=O)Nc2cccc(Br)c2)CC1,test_scaffolds
CCOC1CC(NC(=O)Nc2cccc(NC(C)=O)c2)C1OC,test_scaffolds
CC(C)(C)OC(=O)c1ccccc1-c1ccncc1,test_scaffolds
NC(=O)C1(NC(=O)Nc2ccc(OCC(F)(F)F)cc2)CC1,test_scaffolds
CCOC1CC(NC(=O)Nc2cc(F)c(OC)cc2F)C1OC,test_scaffolds
CC(=O)N1CCC(C(=O)OC(C)(C)c2ccc(C)nc2)CC1,test_scaffolds
Cn1c(C(=O)OCC2CCC3(CC2)OCCO3)cc2ccccc21,test_scaffolds
O=C(OCCNc1cccnn1)c1cccc(-c2nnco2)c1,test_scaffolds
C#CCC(C)OC(=O)c1cc(N(C)C)nc2ccccc12,test_scaffolds
CCN(C(=O)N1CCN(C(=O)c2ccncc2)CC1)C(C)C,test_scaffolds
N#Cc1ccc(OC2CN(C(=O)NCCc3cscn3)C2)cc1,test_scaffolds
COCCCNC(=O)N1CCN(C(C)c2ccsc2)CC1,test_scaffolds
CC(C)NC(=O)CNC(=O)N1CCN(C(C)c2ccsc2)CC1,test_scaffolds
CC(C)Cn1cc(NC(=O)NC2CCOC(c3ccccc3)C2)cn1,test_scaffolds
Cc1cc(C)nc(NC(=O)NCC(O)c2ccsc2)c1,test_scaffolds
CCOc1cccc(NC(=O)NCCc2ccccn2)n1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(OCC(F)F)n1,test_scaffolds
CCOCCOC(C)C(=O)Nc1c(C)c(C)nc2ccccc12,test_scaffolds
Cc1noc(C2COCCN2Cc2cccc(-c3ccccc3)c2)n1,test_scaffolds
COc1ccnc(NCCc2nc(-c3ccccc3)n[nH]2)n1,test_scaffolds
OCCC1(Nc2ncnc3c2oc2ccccc23)CCC1,test_scaffolds
O=C(CN1CCc2sccc2C1)OC1CCCCC1,test_scaffolds
CCOc1ccc(C(=O)CCC(=O)N=c2[nH]ncn2C)cc1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(Oc2nccc(C(F)(F)F)n2)CC1,test_scaffolds
Cn1c(=O)[nH]c(=O)c2c1nc1n2C(=O)CC2(CCCC2)C1,test_scaffolds
Cn1cnc2cc(-c3nc(C4CCOC4)no3)cnc21,test_scaffolds
N#Cc1cc(NC(CO)c2ccco2)ccc1C(F)(F)F,test_scaffolds
CN1CCOC2CN(c3ccc(C(F)(F)F)c(C#N)c3)CC21,test_scaffolds
CC(C)(C)n1ncc2c(N(CC3CCOC3)C3CC3)ncnc21,test_scaffolds
CC(C)OC1CC(NC(=O)c2cnn(-c3ccccc3)n2)C1(C)C,test_scaffolds
COC1CC(OC(=O)c2ccnc(OC3CCC3)c2)C1,test_scaffolds
Cc1noc(C(C)C)c1C(=O)Nc1ccccc1SCCC#N,test_scaffolds
CN(Cc1nc2ccsc2c(=O)[nH]1)c1ccc(C#N)cn1,test_scaffolds
Cc1nc(CNC(=O)NC2CCCc3sccc32)cs1,test_scaffolds
Cc1noc(CNC(=O)N2CC=C(c3ccccc3F)CC2)n1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)OC1CCCC1OC,test_scaffolds
O=c1ccc(-c2ccc(F)cc2)nn1Cc1ccc(Cl)cn1,test_scaffolds
Cc1cccc(Cl)c1NC(=O)NC1CCCCC1O,test_scaffolds
Cc1cccc(Cl)c1NC(=O)NC1CCC(O)CC1,test_scaffolds
CCOc1cc(N2CCOC(Cn3cc(C)cn3)C2)ncn1,test_scaffolds
CC#CCCCCN1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
Cc1nnnn1CCNC(=O)c1ccc(N2CCC(C)CC2)nc1,test_scaffolds
O=C(CNC(=O)c1cccc(O)c1)NCCC1CC2CCC1C2,test_scaffolds
CN(c1cc(N(C)C2CCOC2)ncn1)C1CCOC1,test_scaffolds
CC1CN(c2cc(N3CC(C)OC(C)C3)ncn2)CC(C)O1,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(C)CC,test_scaffolds
CC(=O)C1C(Cc2nc3ccccc3s2)C(=O)N2CCOCC12,test_scaffolds
COc1ccc2cc(C(=O)Nc3ccccc3O)c(C)nc2c1,test_scaffolds
N#CC1(NC(=O)c2cc(Cl)c3c(c2)OCO3)CCCC1,test_scaffolds
CC(=O)N1CCc2ccccc2C1CC(=O)NC1CCCC1,test_scaffolds
Cc1nc(COc2ccccc2C(=O)NCCc2cccs2)no1,test_scaffolds
CC(=O)N1CCCC(C(=O)NC(C)c2ccc(F)c(F)c2)C1,test_scaffolds
Cc1noc(CN2CCN(S(=O)(=O)Cc3ccccc3)CC2)n1,test_scaffolds
Cc1cc(CN(c2cccc(C#N)c2)S(C)(=O)=O)on1,test_scaffolds
Cc1noc(C)c1CC(=O)NC1CCCCC1Cc1ccco1,test_scaffolds
O=c1c2ccoc2ccn1Cc1cccc2cccnc12,test_scaffolds
CNC(=O)C1CCN(C(=O)Cc2c(C)noc2C)CC1,test_scaffolds
Cc1noc(C)c1C(=O)NC1CCCCC1Cc1ccco1,test_scaffolds
CC(C)(NC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)c1ccc(F)cc1,test_scaffolds
O=C(COc1ccc(Oc2ccccn2)cc1)N1CCOCC1,test_scaffolds
c1ccc(-c2nccc(N3CCN(Cc4cccnc4)CC3)n2)cc1,test_scaffolds
Cc1sc(-n2cccc2)c(C(=O)OCCO)c1C,test_scaffolds
CN1CCC(C(=O)NC(c2cccs2)C2CC2)CC1=O,test_scaffolds
COc1ncccc1C(=O)OCc1ccc(SC)cc1,test_scaffolds
CNC(=O)CN1CCN(C(=O)c2ccn(C)c(=O)c2)CC1,test_scaffolds
CN1CCC(C(=O)NCCC2CCCO2)CC1=O,test_scaffolds
CNc1snc(C)c1C(=O)OCc1cccs1,test_scaffolds
NC(=O)c1ccccc1COC(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
O=C(NCc1ccc(-n2ccnc2)nc1)NC(C1CC1)C1CC1,test_scaffolds
COC(=O)C(C)(C)NC(=O)C1Cc2ccccc2S1,test_scaffolds
CCn1cnnc1C1CCN(c2ncnc3sccc23)CC1,test_scaffolds
COc1ccc(CN(C)c2nc(C)cc(C)n2)cc1OC(F)F,test_scaffolds
CC(C)C(C)N(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,test_scaffolds
CCOC(=O)Nc1nnc(SC2CCOC2=O)s1,test_scaffolds
CC(=O)N1CCc2ccccc2C1CC(=O)N1CCCC1C(N)=O,test_scaffolds
CCN1CCc2nc3ccccc3c(C(=O)NCC3CCOC3)c2C1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCC(COCC(C)C)CC1,test_scaffolds
Cc1nnnn1C(Cc1cccc(F)c1)C(=O)N1CCCC1,test_scaffolds
CCN(Cc1ccncc1)C(=O)c1n[nH]c2c1CCC2,test_scaffolds
CC(C)CCOC1CCN(C(=O)c2ccn(C)c(=O)c2)CC1,test_scaffolds
Cc1nc(C2(NC(=O)c3cnn(C)c3)CCC2)no1,test_scaffolds
Cc1nc(C2(NC(=O)c3ccc(=O)n(C)c3)CCC2)no1,test_scaffolds
O=C(Nc1ccn(C2OCC(O)C2O)c(=O)n1)c1ccccc1,test_scaffolds
CCOC(=O)Cc1ccc2ncc(Br)cc2c1,test_scaffolds
O=C(COC1CCCC1)N1CCCc2c(F)cc(F)cc21,test_scaffolds
COCc1ccc(C(=O)NCc2ccc(-n3nc(C)cc3C)nc2)o1,test_scaffolds
CC(=O)NC1CCCN(C(=O)C(NC(C)=O)C2CCCC2)C1,test_scaffolds
O=C(N1CCOC2CCCCC21)C1(c2ccccc2)CCOCC1,test_scaffolds
CCOC(=O)COC(=O)c1cc(C)nc2ccccc12,test_scaffolds
Cc1ccccc1CN(C)C(=O)NC(C)c1nccs1,test_scaffolds
Cc1ccccc1C(C)NC(=O)NC(C)c1nccs1,test_scaffolds
O=C(Nc1cccnc1)c1ccc(-c2noc(C(F)(F)F)n2)cc1,test_scaffolds
CC1COCCN1C(=O)Nc1ccn(Cc2ccccc2)n1,test_scaffolds
Cc1cc(CN2CCN(C(=O)c3ccc(=O)n(C)c3)CC2)no1,test_scaffolds
COC(=O)N1CC(c2ccccc2)C2NC(=O)CCCC21,test_scaffolds
CC1CCCC(N(C)c2nn3c(=O)ccnc3s2)C1,test_scaffolds
CC(=O)NC1CCCN(CC(=O)N2CCOCC2)C1,test_scaffolds
CC(=O)NC1CCCN(C(C)C(=O)N2CCOCC2)C1,test_scaffolds
COC(=O)c1occc1CN(C)c1ccccc1OC,test_scaffolds
CCOc1cc(CNc2ccc(C#N)cn2)ccn1,test_scaffolds
N#Cc1c(N)nc(SC(N)=O)c(C#N)c1-c1ccccc1,test_scaffolds
Cc1cc(NC(=O)C(C)Sc2ccccc2N)no1,test_scaffolds
CCC(Sc1ccccc1N)C(=O)Nc1cc(C)on1,test_scaffolds
Cc1cc(NC(=O)C(C)(C)Sc2ccccc2N)no1,test_scaffolds
Nc1ncnc(SCC(=O)c2ccc3ccccc3c2)n1,test_scaffolds
Nc1ncnc(SCC(=O)N2CCOCC2)n1,test_scaffolds
C=CCNC(=O)c1sc2nc(C(C)C)ccc2c1N,test_scaffolds
CCC(C)NC(=O)c1sc2nc(C(C)C)ccc2c1N,test_scaffolds
CC(C)c1ccc2c(N)c(C(=O)NC(C)(C)C)sc2n1,test_scaffolds
C=CCNC(=O)c1sc2nc(CC(C)C)ccc2c1N,test_scaffolds
C=CCNC(=O)c1sc2nc(CCC)ccc2c1N,test_scaffolds
CCCc1ccc2c(N)c(C(=O)NC(C)CC)sc2n1,test_scaffolds
CCCc1ccc2c(N)c(C(=O)NC(C)(C)C)sc2n1,test_scaffolds
C=CCNC(=O)c1sc2nc(CCCC)ccc2c1N,test_scaffolds
Cc1ccc2c(N)c(C(=O)N(C(C)C)C(C)C)sc2n1,test_scaffolds
Cc1cc(NC(=O)COC(=O)c2cccc(N)c2)no1,test_scaffolds
Nc1cccc(C(=O)OCC(=O)NCc2ccco2)c1,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2ccc(N)cc2)no1,test_scaffolds
Cc1cc(NC(=O)C(C)OC(=O)c2cccc(N)c2)no1,test_scaffolds
CSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N,test_scaffolds
Nc1cc(N)nc(SCCC(=O)Nc2ccccn2)n1,test_scaffolds
Cc1ncsc1CNC1CN(C(=O)OC(C)(C)C)CC1O,test_scaffolds
COc1ccc(CN(C)C(=O)C2CCCN(C(C)=O)C2)cc1F,test_scaffolds
CCN(C(=O)NC1CCCNC1=O)c1cccc(Cl)c1,test_scaffolds
Cc1noc(C)c1C(=O)NCc1ccc(-c2ccn[nH]2)cc1,test_scaffolds
O=C(Cc1cn2ccsc2n1)N=c1[nH]nc(-c2ccccn2)[nH]1,test_scaffolds
COc1ccc(CN2CCN(C(=O)c3cc(C)nn3C)CC2)cc1,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)NCCc1ccco1,test_scaffolds
CC(=O)NC1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1,test_scaffolds
NC(=O)C1(NC(=O)C2CC(=O)N(C3CCCC3)C2)CCCCC1,test_scaffolds
Cc1noc(C)c1COc1cccc(C(=O)NC2CCOCC2)c1,test_scaffolds
Cn1nc(C(=O)NC2CCOCC2)c2ccccc2c1=O,test_scaffolds
Cc1noc(C)c1C(=O)Nc1ccccc1SCCC#N,test_scaffolds
N#CCCSc1ccccc1NC(=O)C1CCCCC1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1ccccc1SCCC#N,test_scaffolds
CCc1noc(C)c1C(=O)Nc1ccccc1SCCC#N,test_scaffolds
CCc1nnsc1C(=O)Nc1ccccc1SCCC#N,test_scaffolds
N#CCCSc1ccccc1NC(=O)C1Cc2ccccc2O1,test_scaffolds
CC1CC1C(=O)N1CCN(CCNC(=O)C2CCC2)CC1,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2SC(C)CC#N)CC(C)O1,test_scaffolds
CC(CC#N)Sc1ccccc1NC(=O)CN1CCOCC1,test_scaffolds
CC1CN(CC(=O)Nc2ccccc2SC(C)CC#N)C(C)CO1,test_scaffolds
CC(CC#N)Sc1ccccc1NC(=O)CN1CCOCC1C,test_scaffolds
CC(CC#N)Sc1ccccc1NC(=O)CN1CCOC(C)(C)C1,test_scaffolds
Cn1ccc(C(=O)N2CCCN(c3ccc(F)cc3)CC2)cc1=O,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCCN(c2ccccc2)CC1,test_scaffolds
Cn1ccc(C(=O)N2CCCN(c3ccccc3)CC2)cc1=O,test_scaffolds
CC(=O)N1CCC(C(=O)NCC2CCCOC2)(c2ccccc2)CC1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)CN(C)c2ncnc3[nH]cnc23)n1,test_scaffolds
O=C(Nc1cn[nH]c1)c1cccnc1SC1CCCC1,test_scaffolds
CCOc1ncccc1CNC(=O)CN(C)c1ncnc2[nH]cnc12,test_scaffolds
O=S(=O)(NC(c1ccc(F)cc1)C1CCCO1)c1cccnc1,test_scaffolds
CC(C)(C)c1n[nH]cc1CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
Cc1nnc(S(=O)(=O)CCc2ccccc2)n1C1CCCCC1,test_scaffolds
Cc1noc(C)c1CS(=O)(=O)c1ccc(C(=O)N2CCCC2)cn1,test_scaffolds
COC(=O)C1CCN(C(=O)CCc2nc(-c3ccco3)no2)C1,test_scaffolds
O=C(NCc1cccc(O)c1)c1ccccc1SCC1CCCO1,test_scaffolds
Cc1nc(-c2ncccn2)sc1C(=O)N(C)CC1CCCCO1,test_scaffolds
CC(=O)NC1(C(=O)N(C)Cc2c(C)noc2C)CCCCC1,test_scaffolds
COCCN(C(=O)CN(C)c1ncnc2[nH]cnc12)C1CC1,test_scaffolds
CN1CCC(C(=O)NCc2cccc(CN3CCOCC3)c2)CC1=O,test_scaffolds
Cc1cc(C)n(CC(C)NC(=O)c2ccnc(-n3ccnc3)c2)n1,test_scaffolds
Cc1ccccc1CN(Cc1cccnc1)C(=O)c1ccn(C)c(=O)c1,test_scaffolds
Cc1nc(CNC(=O)CN(C)c2ncnc3[nH]cnc23)oc1C,test_scaffolds
CC(=O)NC(CN1CCCCCC1=O)c1ccccc1,test_scaffolds
CC(=O)N1Cc2ccccc2CC1C(=O)NCCOC1CCCC1,test_scaffolds
CC(Cn1cncn1)NC(=O)C1CCN(C)C(=O)C1,test_scaffolds
Cn1cc(C(=O)N(CCc2ccccc2)Cc2cccnc2)ccc1=O,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2cnoc2)CC1,test_scaffolds
COCC(O)CN(C)C(=O)N(Cc1ccco1)c1ccc(F)cc1,test_scaffolds
CN(C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O)C1CC1,test_scaffolds
Cc1onc(-c2ccccc2Cl)c1C(=O)OCC1(C)COC1,test_scaffolds
CCc1nnc(NC(=O)C2(c3ccccc3OC)CCOCC2)s1,test_scaffolds
CCCc1nn(Cc2ccccc2)cc1C(=O)NCc1cc(C)on1,test_scaffolds
Cc1cc(CNC(=O)c2cnn(Cc3ccccc3)c2C)no1,test_scaffolds
Cc1noc(C)c1C(=O)NCc1ccc(Oc2cccnc2)c(F)c1,test_scaffolds
Cc1cc(CNC(=O)N(C)Cc2ccncc2)no1,test_scaffolds
CC(=O)NC1CCCN(C(=O)NC2CC2c2ccccc2)C1,test_scaffolds
COC(=O)c1nn(CC(=O)N2CCCCCC2)c(C)c1Cl,test_scaffolds
Cc1nc(COC(=O)c2cc(Br)ccc2O)oc1C,test_scaffolds
Cc1noc(C)c1CNC(=O)NC(c1ccccc1)c1nccn1C,test_scaffolds
Cc1noc(C)c1CNC(=O)N1CCN(Cc2cccs2)CC1,test_scaffolds
Cc1noc(C)c1CNC(=O)N(C)C1CCCc2ccccc21,test_scaffolds
Cc1noc(C)c1CNC(=O)NC1CCCc2ccccc21,test_scaffolds
Cc1noc(C)c1CNC(=O)C1(NS(C)(=O)=O)CCCCC1,test_scaffolds
Cc1ccc2nc3c(c(C(=O)N(C)CC(=O)N(C)C)c2c1)CCCC3,test_scaffolds
CC(NC(=O)CC(C)C1CC1)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
CC(CC(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1)C1CC1,test_scaffolds
Cc1nn(-c2ccccc2)c2ncc(C(=O)N(C)CC(N)=O)cc12,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)C1(NS(C)(=O)=O)CCCCC1,test_scaffolds
Cc1noc(C2CCN(C(=O)CC(C3CC3)C3CC3)CC2)n1,test_scaffolds
Cn1cc(NC(=O)N2CCN(Cc3cccnc3)CC2)ccc1=O,test_scaffolds
Cn1cc(NC(=O)N(Cc2ccccc2)C2CC2)ccc1=O,test_scaffolds
CCCn1nccc1NC(=O)N1CCC(c2nnc3n2CCC3)CC1,test_scaffolds
Cc1noc(C)c1CNC(=O)Nc1ccc(=O)n(C)c1,test_scaffolds
Cc1noc(C)c1CNC(=O)C1CC(c2ccccc2)C1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)C1CC(c2ccccc2)C1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1noc(Cc2ccccc2F)n1,test_scaffolds
Cc1nn(Cc2nc(CC(C)C)no2)c(C)c1Br,test_scaffolds
Cn1ccc(CN2CCN(C(=O)C3CCCCC3)CC2)cc1=O,test_scaffolds
Cn1ccc(C(=O)N2CCC(OCCc3ccccc3)CC2)cc1=O,test_scaffolds
CCCOC1CCCN(C(=O)C2(NS(C)(=O)=O)CCCCC2)C1,test_scaffolds
O=C(NC1CC1c1cccc(F)c1)c1ccnc(-n2ccnc2)c1,test_scaffolds
CC(=O)NCC1CCCN(C(=O)Cc2c(C)noc2C)C1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N(C1CC1)C(C)c1ccccn1,test_scaffolds
CCC(OC)C(=O)Nc1nc(-c2ccc(OC)cc2OC)cs1,test_scaffolds
COC(=O)CC1CCCCN1C(=O)C1(C)CC1(Cl)Cl,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N(Cc1ccccn1)C1CC1,test_scaffolds
NC(=O)c1ccc(C(=O)NC(c2ccc(F)cc2)C2CCCO2)cn1,test_scaffolds
COc1ncccc1C(=O)N1CCc2[nH]ncc2C1,test_scaffolds
Cc1nc(C(=O)Nc2ccc(Oc3ncccn3)cc2)c[nH]1,test_scaffolds
CC(=O)c1ccc(C(=O)N(C)C(C2CC2)C2CC2)cc1,test_scaffolds
CC(C)Cc1nnc(C(C)N2CCN(c3ncccn3)CC2)o1,test_scaffolds
CCc1nnc(C(C)N2CCN(Cc3csc(C)n3)CC2)o1,test_scaffolds
Cc1cccc(-c2nc(C)nn2CC(O)c2ccccc2F)c1,test_scaffolds
Cc1noc(C)c1NC(=O)NCc1ccc(F)cc1,test_scaffolds
COc1ccccc1CNC(=O)Nc1c(C)noc1C,test_scaffolds
N#Cc1cnn(C(=O)COc2ccc(Nc3ccccc3)cc2)c1N,test_scaffolds
O=C(NC1CCC2(CC1)OCCO2)c1ccon1,test_scaffolds
CCN(CC)c1ccc(C(=O)Nc2ccc(-c3nc[nH]n3)cc2)cn1,test_scaffolds
CSc1ccc(C(=O)Nc2cc(C)nc(C(C)C)n2)cc1,test_scaffolds
c1ccc(-c2nsc(NCc3cccnc3)n2)cc1,test_scaffolds
Cc1ccc(CCC(=O)NC2CCc3nnc(C)n3C2)cc1,test_scaffolds
Cc1cccc(CCC(=O)NC2CCc3nnc(C)n3C2)c1,test_scaffolds
CN(CC1CCC1)C(=O)NCCNC(=O)c1n[nH]c2ccccc12,test_scaffolds
O=C(Nc1ccc(N2CCN(C(=O)C3CC3)CC2)cn1)C1CC1,test_scaffolds
COC(=O)CCN(C(=O)c1ccc(C)o1)c1nc2ccccc2o1,test_scaffolds
CCN(CC)S(=O)(=O)Nc1cccc2cccnc12,test_scaffolds
CSc1ccc(C(=O)N(C)Cc2cccnc2)o1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(OC)c(Br)c2)cn1,test_scaffolds
COCCn1cc(NC(=O)Nc2cc(F)c(F)cc2F)cn1,test_scaffolds
CN(C)C(=O)c1ccc(NCCCOc2ccccc2F)nc1,test_scaffolds
Cc1cccc(C2(CNC(C)c3nnc(C)o3)CCCCC2)c1,test_scaffolds
C#CCNC(=O)c1ccc(NC(C)c2nc(C)cs2)nc1,test_scaffolds
O=S(=O)(c1ccccc1F)N1CCN(CC2CCOCC2)CC1,test_scaffolds
Cc1ccccc1C1CCN(c2ncccc2S(N)(=O)=O)CC1,test_scaffolds
CC1(CNC(=O)c2nnn(-c3ccccc3)c2C2CC2)CCOC1,test_scaffolds
Cc1c(C(=O)Nc2ccc(NCc3ccccn3)cc2)cnn1C,test_scaffolds
CCN(Cc1ccc(C#N)cc1F)C(=O)COCC1CCCO1,test_scaffolds
O=C(NCc1nc(C2CC2)no1)C1COc2ccccc21,test_scaffolds
NC(=O)c1csc(C(=O)N2CCN(C3CCC3)CC2)c1,test_scaffolds
CC(=O)NCc1ccc(NC(=O)Nc2cnn(CCO)c2)cc1,test_scaffolds
O=C(NCc1ccc(F)cc1)c1noc(Cc2ccccc2)n1,test_scaffolds
CC(C)(C)OC(=O)NC(c1noc(C2CC2)n1)C1CC1,test_scaffolds
CC(=O)NC(C)(C)c1noc(-c2oc3c(c2C)C(=O)CC(C)(C)C3)n1,test_scaffolds
O=C(c1ccc(-n2cncn2)cc1)N1CCC2(CCCCC2)CC1,test_scaffolds
Cc1[nH]c(=NS(=O)(=O)c2cccc(Cl)c2C#N)sc1C,test_scaffolds
COc1cc(C)nc(N2CCCN(c3nc(C)cs3)CC2)n1,test_scaffolds
CCc1noc(C(C)Nc2cccc(N3CCCCC3)c2)n1,test_scaffolds
O=C(N1CC2CCC1C2)C1(c2cccc(F)c2)CC1,test_scaffolds
Cc1ccc(N2CCCC2)c(C(=O)N2CCC(C#N)CC2)c1,test_scaffolds
O=C(CC1CCOc2ccccc21)Nc1cc(-c2ccncc2)n[nH]1,test_scaffolds
CCc1ncc(CN(C)S(=O)(=O)C2CCOC2)s1,test_scaffolds
O=C(Nc1cc(-c2ccncc2)n[nH]1)C1CSc2ccccc21,test_scaffolds
COC(=O)C(C)(NC(=O)c1cc2c(s1)CCCC2)C1CC1,test_scaffolds
Cc1ccnc(N(C)C(C)c2ccc(S(C)(=O)=O)cc2)n1,test_scaffolds
Cn1c(=O)oc2cc(-c3csc(CN4CCOCC4)n3)ccc21,test_scaffolds
Clc1ccccc1-c1csc(CN2CCOCC2)n1,test_scaffolds
CN1C(=O)CCN(C(=O)C2CC3CCC2C3)c2ccccc21,test_scaffolds
O=C(C1CCCN1C(=O)c1ccco1)N1CCC2(CCCC2)CC1,test_scaffolds
O=C(NC1CC1)N1CCn2c(nnc2C(F)(F)F)C1,test_scaffolds
COc1ccccc1NC(=O)c1cccc(-c2n[nH]c(C)n2)c1,test_scaffolds
CC(C)c1nc(C(C)Nc2ncccc2C#N)cs1,test_scaffolds
Cc1cc(C)cc(CCNC(=O)c2nccnc2N)c1,test_scaffolds
CC(O)CC(C)CNC(=O)Nc1ccc2oc(C(F)(F)F)nc2c1,test_scaffolds
CC(C)S(=O)c1ccc(C(=O)Nc2nncs2)cc1,test_scaffolds
CC1(C)C(NC(=O)Nc2cccc(C(F)F)c2)C2CCOC21,test_scaffolds
CC#CCSc1nnc(NCc2ccco2)s1,test_scaffolds
CCC(CC)(CC)NC(=O)c1cnc2cc(C)ccn2c1=O,test_scaffolds
CC#CCN(C)CC(c1cccs1)N1CCOCC1,test_scaffolds
O=C(c1cccc(N2CCOC2=O)c1)N1CCC2(CCCCC2)C1,test_scaffolds
COc1ccccc1NC(=O)c1ccc(-n2cncn2)c(C)c1,test_scaffolds
Cc1ncc(Cl)c(C(=O)N2CCC3(CCCC3)CC2)n1,test_scaffolds
Cc1nc(CN2CCC(N(C)Cc3noc(C(C)C)n3)C2)cs1,test_scaffolds
Cc1cccc(C(=O)N2CC(=O)Nc3cnccc32)n1,test_scaffolds
Cc1cnn(CCC(=O)N2CCCC(c3cc(C)[nH]n3)C2)c1,test_scaffolds
CCN(CC)C(=O)C1(NC(=O)C2CN(C)CCO2)CCCCC1,test_scaffolds
O=S(=O)(CC1CCOCC1)N1CCC(c2ccccc2F)C1,test_scaffolds
Cc1cnc(CNCc2cccc3c2OCO3)s1,test_scaffolds
Cn1ccnc(Sc2ncc(C(F)(F)F)cc2Cl)c1=O,test_scaffolds
CNC(=O)c1cccc(NCc2cnn(-c3ccc(F)cc3F)c2)n1,test_scaffolds
COc1nccnc1N1CCCC(CN2CCOCC2)C1,test_scaffolds
CNC(=O)c1cccnc1NCCOc1ccc(CC#N)cc1,test_scaffolds
CNC(=O)CN1c2ccccc2C(=O)N(C)C1c1nccn1C,test_scaffolds
Cc1nc(C)n(-c2ccc(C(=O)N3CCCC3)cc2)n1,test_scaffolds
Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)NC1CCCC1,test_scaffolds
C=CCOCCCC(=O)N1CC(C)C(=O)N(C)c2ccccc21,test_scaffolds
O=C(CCCn1cccn1)NCc1ncc(-c2cccs2)o1,test_scaffolds
CCCC1(C)CCCN(C(=O)c2[nH]ncc2Br)C1,test_scaffolds
CC1CN(C(=O)CSc2nccn2C)C(c2ccccc2)CO1,test_scaffolds
Cc1cccnc1CNC(=O)Nc1c(C)cnn1CC1CC1,test_scaffolds
CC(C)COC(C)c1noc(Cn2cc(Br)cn2)n1,test_scaffolds
COCc1cc(C(=O)Nc2cc(-c3ccncc3)n[nH]2)no1,test_scaffolds
COCc1cc(C(=O)NCC(O)C2CCCCC2)no1,test_scaffolds
CCC(C(=O)N=c1[nH]nc(-c2sccc2C)[nH]1)N1CCCC1=O,test_scaffolds
CC1CCC(C)N(C(=O)NC2CCN(c3ccccc3C(N)=O)C2)C1,test_scaffolds
Cc1ccc(NC(=O)N2CCC(CO)(Nc3ccccc3)CC2)s1,test_scaffolds
Cc1nc(C(C)(C)NCCn2cc(Br)cn2)sc1C,test_scaffolds
O=C(c1ccncc1Cl)N1CCN(c2cccc(F)c2F)CC1,test_scaffolds
CCN(C)c1ccc(C(=O)Nc2cccc(Cn3cnnc3)c2)cc1,test_scaffolds
O=C(C1NCCc2ccccc21)N1CCN2C(=O)NCC2C1,test_scaffolds
COC(=O)N1CCC(NC(=O)N(CC2CC2C)C(C)C)CC1,test_scaffolds
NC(=O)N1CCCC(NC(=O)Nc2ccc(F)cc2)C1,test_scaffolds
Cc1nc(C)c(C(=O)N2CC(=O)Nc3cnccc32)o1,test_scaffolds
CN1CCN(CC(=O)N2CCOCC2)c2cc(Cl)ccc21,test_scaffolds
Cc1[nH]nc(C(N)=O)c1NC(=O)C(C)(O)C(C)c1ccccc1,test_scaffolds
NC(=O)c1ccc(CNC(=O)Cc2cccc3ccccc23)o1,test_scaffolds
CC(=O)Nc1nc(CNc2cc(-n3cnnn3)ccc2F)cs1,test_scaffolds
O=C(NCC1(CO)CC1)NC(c1cc2ccccc2o1)C1CC1,test_scaffolds
Cc1cc(Cl)cc2nc(N(CCO)CCO)oc12,test_scaffolds
CCC1(NC(=O)Nc2ccccc2S(=O)(=O)C(C)C)CCC1,test_scaffolds
Cc1noc(C(c2ccccc2)N(C)Cc2c(C)noc2C)n1,test_scaffolds
c1ccc(C2(c3nc(-c4ccccn4)no3)CCC2)cc1,test_scaffolds
O=C1CCc2ccc(Nc3ncc(Cl)cn3)cc2N1,test_scaffolds
CCC(Oc1ccccc1F)C(=O)Nc1cnc2onc(C)c2c1,test_scaffolds
Cc1cnc(CNC(=O)C(C)c2cccs2)o1,test_scaffolds
CNC(=O)Cn1cnc(NC(=O)c2cc3c(s2)CCC(C)(C)C3)n1,test_scaffolds
CS(=O)(=O)N1CCCC(Cn2c(-c3cccs3)noc2=O)C1,test_scaffolds
CC(O)(CN1CCN(C(=O)c2ccccc2O)CC1)c1ccccc1,test_scaffolds
COc1ccccc1NC(=O)NC(CO)Cc1ccc(O)cc1,test_scaffolds
N#Cc1nc(NCC(O)COc2cccc(F)c2)ccc1Cl,test_scaffolds
CN(c1cc(C(N)=O)c2ccccc2n1)C1C2CCOC2C1(C)C,test_scaffolds
CCC(Oc1cccc(C)c1)C(=O)Nc1cnc2onc(C)c2c1,test_scaffolds
CC(C)C1OCCC1CNC(=O)NCc1cccc(-n2ccnc2)c1,test_scaffolds
Nc1nccnc1C(=O)Nc1cc(CCc2ccccc2)ccn1,test_scaffolds
C#Cc1cccc(N(Cc2ccco2)C(=O)NCCC(C)O)c1,test_scaffolds
O=C1CCC(CNC(=O)N(Cc2cccs2)c2ccccn2)N1,test_scaffolds
NC(=O)N1CC(OCc2cccc3ccccc23)C1,test_scaffolds
CC(=O)N1CCCC1C(=O)N1CCN(Cc2cc(C)on2)CC1,test_scaffolds
NC(=O)Nc1cccc(C(=O)N(CC2CC2)c2ccccc2)c1,test_scaffolds
O=C(NCc1cc[nH]n1)NC1CCCOc2c1ccc1ccccc21,test_scaffolds
Cc1cc(C(=O)NCC2(C)CCOCC2)c2cnn(C(C)C)c2n1,test_scaffolds
Cc1[nH]ncc1CCCNC(=O)NC1CC12CCOc1ccccc12,test_scaffolds
CC(C)c1nc(CNc2cc(-n3cnnn3)ccc2F)cs1,test_scaffolds
C#CCN(C(=O)CCSc1ccccn1)c1nccs1,test_scaffolds
Cc1oc(C(=O)N(C)C(C)Cc2cccs2)cc1S(N)(=O)=O,test_scaffolds
O=C(NCCCC(=O)N1CCc2ccccc2C1)NC1C=CCCC1,test_scaffolds
COC(=O)c1ccc(Cn2ccnc2-c2ccccn2)s1,test_scaffolds
O=C(NCCn1c(-c2cnccn2)noc1=O)C1CCCC1,test_scaffolds
CC(C1CC1)N(CC(F)(F)F)C(=O)c1ccc2nnnn2c1,test_scaffolds
CC1(OC(=O)CCCNC(=O)C2CC2)CCCC1,test_scaffolds
N#Cc1cc(C(F)(F)F)ccc1NCc1ccc(C(N)=O)o1,test_scaffolds
CCC(C)NC(=O)NCc1ccc(C)cc1OC1CCOC1,test_scaffolds
Cc1cc(CC(=O)N2CCOCC2CC(=O)c2ccccc2)no1,test_scaffolds
O=C(CC1COCCN1C(=O)CCc1nc[nH]n1)c1ccccc1,test_scaffolds
O=C(CC1COCCN1C(=O)c1cc2ccccc2[nH]1)c1ccccc1,test_scaffolds
CCCn1nnnc1CN1CCCC1CC(=O)c1ccccc1,test_scaffolds
CC(CNC(=O)N1CC2CC=CCC2C1)CC1(C)OCCO1,test_scaffolds
CC1CCN(C)c2ccccc2N1S(=O)(=O)c1cccnc1,test_scaffolds
CCOC(=O)c1nnc(NC(=O)c2cccc(OC(F)F)c2)s1,test_scaffolds
Cc1ccc2c(Cn3nnnc3C)cc(=O)oc2c1C,test_scaffolds
Cc1ccc2c(Cn3nnnc3C)cc(=O)oc2c1,test_scaffolds
CCc1ccc2c(Cn3nnnc3C)cc(=O)oc2c1,test_scaffolds
Cc1nc(C2(NC(=O)Cn3nnnc3C)CCCCCC2)no1,test_scaffolds
O=C(OCc1ccc(-n2cccn2)cc1)c1cncc(F)c1,test_scaffolds
CC(CC(O)c1ccco1)NC(=O)NCCC1CCC1,test_scaffolds
O=C(NC1CC2CCC1O2)N1CCC2(CCCCC2)C1,test_scaffolds
C#CCN(CC#C)Cc1cc(Br)cc2cccnc12,test_scaffolds
COC(=O)C1CN(C(=O)C23CC4CC(CC(C4)C2)C3)CC(C)O1,test_scaffolds
CC1CN(C(=O)Nc2cccc3[nH]ccc23)CC(c2ccsc2)O1,test_scaffolds
Cc1noc(C)c1N(C)C(=O)NCc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
COc1cc(C)c(C(C)NC(=O)c2[nH]c(C)cc2C)cc1OC,test_scaffolds
Cc1cc(C(=O)Cn2nnnc2C)c(Cl)cc1F,test_scaffolds
O=S(=O)(CCC1CCCO1)N1CC=C(c2ccccc2)CC1,test_scaffolds
CC(OC1CCCCCC1)C(=O)N(C)Cc1ncnn1C,test_scaffolds
COc1ccsc1S(=O)(=O)NCCNc1ccccc1,test_scaffolds
CC(NC(=O)N1CCOC(c2cccs2)C1)c1nnc2n1CCC2,test_scaffolds
COc1ncc(Cl)c(NCCCc2nc(C(C)C)no2)n1,test_scaffolds
CCNC(=O)N1CCC(NC(=O)NC2CCc3ccc(F)cc32)C1,test_scaffolds
Cn1c(-c2ccccc2F)nnc1S(=O)(=O)CCn1cccn1,test_scaffolds
CCS(=O)(=O)c1ccc(CC(=O)OCc2cc(C)oc2C)cc1,test_scaffolds
CC(=O)NC1CCCN(C(=O)CS(=O)c2cccc(F)c2)C1,test_scaffolds
Cc1nc(C)n(Cc2cccc(NCC(=O)N(C)CC3CC3)c2)n1,test_scaffolds
O=C(NCCc1nc[nH]n1)Nc1ccc(Cl)c(Br)c1,test_scaffolds
COc1ccc(S(=O)Cc2ccn(C3CCCC3)n2)cc1OC,test_scaffolds
Cc1cnc(CNc2cccc(CS(=O)(=O)c3ccccc3)c2)o1,test_scaffolds
COc1cc(C(=O)NC(C)CCN2CCOCC2)ccc1F,test_scaffolds
Cc1nc(CCNC(=O)Nc2cnc(C3CC3)nc2)sc1C,test_scaffolds
O=C(NCC1CCCO1)N1CCC(C(O)C(F)(F)F)CC1,test_scaffolds
COc1cccc(-c2cc(C(=O)N(C)Cc3ncnn3C)[nH]n2)c1,test_scaffolds
N#Cc1cccc(NCC(O)COc2ccccc2Br)n1,test_scaffolds
c1cc(NC2CCCc3cn[nH]c32)nc(C2CC2)n1,test_scaffolds
CCC(NC(=O)c1cc(-c2ccc(OC)cc2)n[nH]1)c1nc(C)n[nH]1,test_scaffolds
CC(NC(Cc1ccccc1)CN1CCOCC1)c1cnccn1,test_scaffolds
Cc1cc(NC(=O)N2CCOC3(CCCC3)C2)nnc1C,test_scaffolds
CC(Cc1nc2ccccc2s1)NCc1ncnn1C,test_scaffolds
COCC(NC(C)Cc1ccsc1)c1ccco1,test_scaffolds
COCC(NC(C)c1cnn(-c2ccccn2)c1C)c1ccco1,test_scaffolds
Cc1cnc(C(C)NC(C)Cn2cc(Br)cn2)s1,test_scaffolds
COc1cc2ccc(N3CCC(C(=O)N(C)C)CC3)nc2cc1OC,test_scaffolds
CC(=O)N(c1nc(CNc2ccn(CC(F)F)n2)cs1)C1CC1,test_scaffolds
Cc1nnnn1Cc1csc(-c2ccccn2)n1,test_scaffolds
CC1CCOC1C(=O)N1CCCSc2ccc(Cl)cc21,test_scaffolds
NC(=O)C1(c2ccccc2)CCN(C(=O)c2ccc(N)cc2)CC1,test_scaffolds
Cc1ccccc1Cc1nc(CS(=O)c2cccc(F)c2)no1,test_scaffolds
CCCN(CCO)c1ccc2cccc(Br)c2n1,test_scaffolds
Cc1ccc(NCc2c[nH]nc2-c2cccs2)cc1C(=O)N(C)C,test_scaffolds
Cc1nc(C(=O)OCCN2CC(C)OC(C)C2)c2n1CCCC2,test_scaffolds
Cc1cccc(NC(=O)CN(C)c2ncccc2C#N)n1,test_scaffolds
NC(=O)CN(CCC1CCCCC1)c1ccc2nccnc2n1,test_scaffolds
COCCCN(Cc1ccncc1)c1ncc(C#N)cc1Cl,test_scaffolds
CC(CO)NC(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
Cc1ccc(-c2n[nH]cc2CN2CCSc3ccccc32)o1,test_scaffolds
Cc1cc(N2CCN(C(=O)c3cccnc3)CC2)c(C#N)c(C)n1,test_scaffolds
Cc1cncc(NCc2c[nH]nc2-c2ccccc2)c1,test_scaffolds
CC(C)COC1CCN(C(=O)c2cccc3[nH]cnc23)CC1,test_scaffolds
CC(NC(=O)c1cccc2[nH]cnc12)c1ccc(-n2cncn2)cc1,test_scaffolds
CC(C)OC(=O)COC(=O)c1ccc2ccccc2n1,test_scaffolds
CN(C1CCN(c2ccc3nccn3n2)CC1)S(C)(=O)=O,test_scaffolds
O=S(=O)(NC(CO)Cc1c[nH]c2ccccc12)c1cncc(F)c1,test_scaffolds
Cc1ocnc1C(=O)OCc1ccn(-c2c(F)cccc2F)n1,test_scaffolds
Cc1cc(OCc2nc(C(F)(F)F)cs2)nnc1C,test_scaffolds
O=C(c1cc(-c2ccc(Cl)c(Cl)c2)ns1)N1CCC(O)C1,test_scaffolds
Cn1cccc1C(=O)N1CCC(S(=O)(=O)NC2CC2)C1,test_scaffolds
COc1ccc(OC)c(C(O)CNc2ncnc3nccnc23)c1,test_scaffolds
c1ccc(-c2nc(CCNc3ncnc4ncccc34)co2)cc1,test_scaffolds
CC(O)CC1CCCN1C(=O)NC(c1nc2ccccc2[nH]1)C(C)C,test_scaffolds
Cc1ncsc1C(=O)NCCNC(=O)N1CCC(C)CC(C)C1,test_scaffolds
CN(Cc1cccc(OC(F)(F)F)c1)C(=O)C1CC1(C)C,test_scaffolds
CN(CCc1nccs1)Cc1nc(N)nc(N(C)C)n1,test_scaffolds
NS(=O)(=O)c1cc(Cl)c(F)c(C(=O)NCCC2=CCCC2)c1,test_scaffolds
CC(CO)NC(=O)c1ccc(NCC2CCC2)cc1,test_scaffolds
CCC(CO)NC(=O)c1ccc(NCC2CCC2)cc1,test_scaffolds
c1ccc(C(CC2CCOC2)Nc2ncccn2)cc1,test_scaffolds
OC(CNCc1cc(Cl)ccc1F)c1cccnc1,test_scaffolds
OC(CNCc1cc(C(F)(F)F)ccc1Cl)c1cccnc1,test_scaffolds
Cc1cc(CN(CCO)c2ccc(Br)cc2)on1,test_scaffolds
CCc1ncc(CN(C)S(=O)(=O)c2cn(C(C)C)cn2)s1,test_scaffolds
CCOC(=O)Cn1cccc(NC(=O)c2ccsc2)c1=O,test_scaffolds
O=C(Nc1cccc(-c2ncco2)c1)c1c(F)c(F)cc(F)c1F,test_scaffolds
COc1cc(NC(=O)c2c(F)cccc2Br)ncn1,test_scaffolds
COc1cc(NC(=O)c2ccc(F)cc2C)ncn1,test_scaffolds
Cc1nc(N)c(CC(=O)N2CC(C)OC(c3ccccc3)C2)c(=O)[nH]1,test_scaffolds
Cc1cnc(NC(=O)Cc2csc(C)n2)c(Br)c1,test_scaffolds
Cc1cnc(NC(=O)c2ccc(=O)n(C)n2)c(Br)c1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)NCCc2cscn2)nn1,test_scaffolds
O=C(CCCNC(=O)C1CC1)Nc1ccc(Cl)cc1O,test_scaffolds
CNC(=O)C1CCCN1C(=O)NC(Cc1ncc[nH]1)c1ccccc1,test_scaffolds
COc1ccc(C(O)Cn2nc(C(F)(F)F)ccc2=O)cc1F,test_scaffolds
O=C(CN(CC1CCCO1)c1ncc(F)cn1)N1CCCC1,test_scaffolds
O=C(CN(CC1CCCO1)c1ncccn1)N1CCCC1,test_scaffolds
CCOC1CC(N(C)S(=O)(=O)c2cncc(Cl)c2)C1(C)C,test_scaffolds
CCc1nn(C)c(CC)c1CNC(=O)NC1CC2CCC1O2,test_scaffolds
Cc1ccc(NC(=O)NC2(C)CCC2)cc1OC1CCOC1,test_scaffolds
O=C(OCC(=O)N1CCCC1)c1cc(-c2ccccn2)ccc1Cl,test_scaffolds
Cc1noc(COC(=O)c2cccc(-c3ccccn3)c2C)n1,test_scaffolds
CCc1noc(C)c1NC(=O)NC(C)(C)c1ccccc1,test_scaffolds
Cc1ccc(C(=O)N2CC(=O)Nc3cnccc32)c(Br)c1,test_scaffolds
Cc1cccc(C(=O)N2CC(=O)Nc3cnccc32)c1Cl,test_scaffolds
O=C(NCc1nc[nH]n1)c1cc(-c2ccccn2)ccc1Cl,test_scaffolds
Cc1c(C(=O)N2CCC(c3nc[nH]n3)CC2)cccc1-c1ccccn1,test_scaffolds
Cc1ccc(C(=O)NCC(O)c2cnn(C)c2)c(Br)c1,test_scaffolds
Cc1cccc(C(=O)NCC(O)c2cccnc2)c1Cl,test_scaffolds
Cc1ccc(C(=O)NCC(O)c2cccnc2)c(Br)c1,test_scaffolds
COC1CCC2OCCN(C(=O)c3occc3-c3ccccc3)C2C1,test_scaffolds
O=C1CCCC1CCOc1nnc(-c2ccccc2)o1,test_scaffolds
CC1CCC(O)(Cn2ncnc2-c2cccnc2)CC1,test_scaffolds
Cc1nc(-c2ccccc2C)n(CC(O)c2ccccc2)n1,test_scaffolds
CS(=O)c1ncn(CCC(=O)Nc2cccc(F)c2)n1,test_scaffolds
CC(C)(O)COc1ccc(Cl)c2cccnc12,test_scaffolds
Cc1ccc(OCC(O)CN2CCOCC2)c(Cl)c1,test_scaffolds
CN(C)c1cccc(OCC(O)CN2CCOCC2)c1,test_scaffolds
OC(COc1cc(F)cc(Br)c1)CN1CCOCC1,test_scaffolds
CC1CN(CC(O)COc2cccc(Cl)c2C#N)CC(C)O1,test_scaffolds
NC(=O)C(Cc1ccccc1)Nc1ncc(Br)cn1,test_scaffolds
CCC(C#N)S(=O)(=O)N1CCN(Cc2ccccc2C)CC1,test_scaffolds
CC1C(=O)NCCN1S(=O)(=O)Cc1ccc(F)c(Cl)c1,test_scaffolds
CC(=O)N(c1nc(CNc2ccc3[nH]ncc3c2)cs1)C1CC1,test_scaffolds
c1cc(NC2CCOC2)cc(-c2nc(C3CC3)n[nH]2)c1,test_scaffolds
CC(NC(=O)Nc1cnn(C(C)C)c1)c1ccc(-n2ccnn2)cc1,test_scaffolds
O=C(OCc1ccccc1Cl)c1csc(C2CCCO2)n1,test_scaffolds
CCC(NC(=O)Nc1cccc(Cl)c1COC)C1CCCO1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)NC2CCc3[nH]ncc3C2)nn1,test_scaffolds
CC1(C2CCN(C(=O)NC3CC=CCC3)CC2)OCCO1,test_scaffolds
Cc1ccccc1-c1noc(=O)n1CC(O)COC(C)C,test_scaffolds
CC(C)OCC(O)CSc1ccnc2ccccc12,test_scaffolds
CN(C)C(=O)C(Cc1ccccc1)Nc1ncccn1,test_scaffolds
COc1ccnc(NC(Cc2ccccc2)C(=O)N(C)C)n1,test_scaffolds
CCC(NC(=O)Nc1cccc(S(C)=O)c1)c1c(C)noc1C,test_scaffolds
Cc1cccnc1CNC(=O)Nc1ccc2nc(N(C)C)oc2c1,test_scaffolds
O=C(Nc1ccncc1F)c1cc2ccccc2o1,test_scaffolds
O=C(CCc1ccsc1)Nc1ccncc1F,test_scaffolds
O=C(c1ccc2c(c1)OCO2)N1CCC(OCCO)CC1,test_scaffolds
Cc1cnc(NC(CCCO)c2ccccc2)nc1,test_scaffolds
O=C(c1ccccn1)N1CCC(Nc2nc(C3CC3)ns2)C1,test_scaffolds
CCc1nc(N2CCC(S(=O)(=O)NC)C2)c2ccsc2n1,test_scaffolds
COc1ccc(C(O)C(C)Nc2ncnc3cccc(C)c23)cc1,test_scaffolds
COc1ccc(C(O)C(C)Nc2nccc(C)n2)cc1,test_scaffolds
COc1ccc(C(O)C(C)Nc2ncc(Cl)cn2)cc1,test_scaffolds
Cc1ccnc(NCc2ccc(S(=O)(=O)NCC(C)C)cc2)n1,test_scaffolds
Cc1cc(F)ccc1C(=O)NCC(O)CN1CCOCC1,test_scaffolds
COc1ccc(N(C)C(=O)CC(O)(c2ccccc2)C2CC2)cn1,test_scaffolds
O=C(OCCN1CCCC1=O)c1cc(C2CCCCC2)n[nH]1,test_scaffolds
Cc1noc(COC(=O)c2cc(C3CCCCC3)n[nH]2)n1,test_scaffolds
COC(C)COC(=O)c1ccc2nc(C)ccc2c1,test_scaffolds
O=C(Nc1nnc(-c2cccnc2)s1)C1CCC(F)(F)CC1,test_scaffolds
CN1CCc2c(NC(=O)N3CCCC3CN3CCOCC3)cccc21,test_scaffolds
CC(C)CC(NC(=O)c1ccc[nH]1)C(=O)N1CCC(CO)CC1,test_scaffolds
COC(=O)C(Cc1c[nH]cn1)NC(=O)c1ccc2ccccc2n1,test_scaffolds
O=C(OCC(=O)N1CCc2ccccc2C1)c1scnc1C1CC1,test_scaffolds
NC(=O)c1ccc(N2CCCCC2)c(NC(=O)Cc2ccc[nH]2)c1,test_scaffolds
Cc1noc(NCc2csc(-c3ccsc3)n2)n1,test_scaffolds
c1cncc(-c2noc(NCc3ccc4c(c3)CCO4)n2)c1,test_scaffolds
Cc1nsc(NCc2ccc(Cl)c(Cl)c2)n1,test_scaffolds
Cc1csc(CNC(=O)c2ccc(OCC(F)F)nc2)n1,test_scaffolds
O=C(CCC1CCCO1)N1CCc2ccc(Cl)cc2C1,test_scaffolds
CC(C)C(C(=O)NC1C=CC(CO)C1)n1nnc(-c2ccccc2)n1,test_scaffolds
O=C(CN1CCCCC1=O)NCC1(c2ccc(F)cc2F)CC1,test_scaffolds
COc1ccc(C(=O)CNC(=O)c2ccncc2F)cc1,test_scaffolds
CNc1nc(C(=O)N2CCN(C(=O)CC3CCCC3)CC2)cs1,test_scaffolds
Cn1ncnc1NC(=O)NC1CCCCC1CO,test_scaffolds
O=C(NCCCn1cccn1)Nc1ccc2[nH]c(C(F)F)nc2c1,test_scaffolds
COc1ccccc1CNC(=O)Nc1ccnn1Cc1ccccn1,test_scaffolds
O=C(Nc1ccc(F)c(F)c1)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
O=C(Nc1ccc(Oc2cccnc2)nc1)c1cc(F)cc2[nH]cnc12,test_scaffolds
CNc1nc(C(=O)N2CCC(=Cc3ccccc3)CC2)cs1,test_scaffolds
Cc1ccc2cc(C(=O)NCC(=O)C(C)(C)C)ccc2n1,test_scaffolds
O=C(c1ccc(-n2cnnc2)cc1)N1CCc2ccc(Cl)cc2C1,test_scaffolds
Cc1cnc(C(=O)NCC(=O)c2ccccc2Cl)cn1,test_scaffolds
CC(=O)NCCCS(=O)(=O)c1ccc2ccccc2n1,test_scaffolds
CC(=O)NCCCS(=O)(=O)c1nc(-c2ccccc2)cs1,test_scaffolds
CC#CCNC(=O)NCCc1cccc2cccnc12,test_scaffolds
OC(CNc1ncc(Cl)cn1)c1ccc(Cl)c(F)c1,test_scaffolds
Cc1ncsc1CNC(=O)N1CCN(CC(F)(F)F)C(C)C1,test_scaffolds
CC(=O)Nc1cc(NCc2ccc(CO)o2)ccc1Cl,test_scaffolds
O=C(NCc1ccccc1)c1cccc(NC(=O)c2ccon2)c1,test_scaffolds
O=C(NCc1ccccc1)c1cccc(NC(=O)c2cc[nH]n2)c1,test_scaffolds
CC1CN(Cc2cccc(C(N)=O)c2)CCN1CC(F)(F)F,test_scaffolds
COc1ccc(NC(=O)C2CCC(F)(F)CC2)cc1CO,test_scaffolds
O=C(C1OCCc2ccccc21)N(CCCO)Cc1ccncc1,test_scaffolds
Cn1cc(-c2cccc(CNC(=O)c3ccc(C(N)=O)cc3)c2)cn1,test_scaffolds
Nc1nccnc1C(=O)Nc1ccc(-c2ccccn2)cn1,test_scaffolds
Cc1n[nH]c(C)c1C1CCCN1C(=O)c1ccc(C(F)(F)F)nc1,test_scaffolds
Cc1n[nH]c(C)c1C1CCCN1C(=O)c1cccnc1,test_scaffolds
CC(=O)c1ccc(CNC(=O)c2ccn(-c3ccccc3)n2)nc1C,test_scaffolds
CC(=O)c1ccc(CNC(=O)CC2CCCC2)nc1C,test_scaffolds
Cc1n[nH]c(C)c1C(C)CC(=O)N(C)CC(=O)Nc1cccc(F)c1,test_scaffolds
Cc1c(O)cccc1C(=O)NC(C)Cc1cccs1,test_scaffolds
CC1(CNC(C(N)=O)c2cccc(Br)c2)CCCO1,test_scaffolds
CCCn1c(C)nnc1CSc1nnnn1-c1cc(C)ccc1C,test_scaffolds
CCCn1c(C)nnc1CSc1nnnn1-c1cccc(Cl)c1,test_scaffolds
CCCn1c(C)nnc1CSc1nnnn1-c1cccc(F)c1,test_scaffolds
OCc1ccncc1NCc1cccc(-c2cccnc2)c1,test_scaffolds
COCc1ccc(CNc2cc(NC(C)=O)ccc2F)o1,test_scaffolds
Cc1n[nH]c(C(C)C)c1C(=O)NCCc1cccc2cccnc12,test_scaffolds
CCCn1c(C)nnc1COC(=O)c1scnc1C,test_scaffolds
O=C(NC1CCN(c2ccc(Cl)c(F)c2)C1)c1cnccn1,test_scaffolds
Cc1n[nH]c(C(C)C)c1C(=O)Nc1ccc(OCC2CCCO2)cc1,test_scaffolds
CNc1ncc(C(=O)NCC2(c3cccc(F)c3)CCOCC2)s1,test_scaffolds
CN(CCC(F)(F)F)C(=O)c1c(O)cnc2ccccc12,test_scaffolds
CCN(CC(C)C#N)C(=O)c1c(O)cnc2ccccc12,test_scaffolds
COc1cccc(Cn2ccc3ccc(NC(N)=O)cc32)c1,test_scaffolds
COc1cccc(Cn2ccc3ccc(NC(=O)NCCO)cc32)c1,test_scaffolds
CCCC(=O)Nc1ccc(Cl)c(NC(=O)Nc2cnn(C)c2)c1,test_scaffolds
Cc1c(C(=O)N(C)c2ccc3c(c2)CCO3)cnn1C1CCCC1,test_scaffolds
O=C(NC1CC1c1ccc(Br)cc1)c1cccc(F)n1,test_scaffolds
Cc1n[nH]c(C)c1C(C)CC(=O)NC(c1ccccc1)C1CCCO1,test_scaffolds
Cc1cnc(NC(C)c2cccc(S(N)(=O)=O)c2)nc1C,test_scaffolds
Cc1cnc(NCc2ccc(S(=O)(=O)N(C)C(C)C)cc2)nc1C,test_scaffolds
Cc1cnc(NCc2ccccc2S(=O)(=O)NC(C)(C)C)nc1C,test_scaffolds
CNS(=O)(=O)Cc1cccc(CNc2ncc(C)c(C)n2)c1,test_scaffolds
CCOCCN(CC)C(=O)c1c(O)cnc2ccccc12,test_scaffolds
CNc1ncc(C(=O)NCC2(c3ccc(C)cc3)CCOCC2)s1,test_scaffolds
Cn1cccc1C(=O)Nc1cnccc1SCCCO,test_scaffolds
Cc1oc(C(N)=O)cc1-c1csc(NC(=O)C(C)n2cccc2)n1,test_scaffolds
Cc1ccc(F)c(C(C)OC(=O)c2ccn(C)c(=O)c2)c1,test_scaffolds
CCCCOC1CC(N(C)C(=O)c2nc(C)c(C)[nH]c2=O)C1(C)C,test_scaffolds
O=C(Nc1nnc(C=Cc2ccco2)s1)c1cscn1,test_scaffolds
CC(C)c1cc(C(=O)N2CC(CO)OCC2C)n(C)n1,test_scaffolds
CCc1oc(C(=O)N2CC(CO)OCC2C)cc1C,test_scaffolds
Cc1ccc2cc(C(=O)Nc3cnoc3C)ccc2n1,test_scaffolds
Cc1cc(C(=O)Nc2cnoc2C)c(F)cc1F,test_scaffolds
Cc1oncc1NC(=O)c1ccc(N(C)C)cc1F,test_scaffolds
Cc1ccc(-c2n[nH]c(NC(=O)c3cnc4ccccn34)c2C)o1,test_scaffolds
O=C(Nc1cc(O)cc(F)c1)C1CCC(F)(F)CC1,test_scaffolds
CC(C)c1cc(C(=O)N2CCC(n3ccnn3)CC2)n(C)n1,test_scaffolds
CCc1noc(CC)c1CC(=O)N1CCC(n2ccnn2)CC1,test_scaffolds
O=C(N1CCC(n2ccnn2)CC1)C1(Cc2ccccc2)CCC1,test_scaffolds
O=C(c1ccc(Cl)cn1)N1CCC(n2ccnn2)CC1,test_scaffolds
Cn1cc(CCC(=O)N2CCC(n3ccnn3)CC2)c2ccccc21,test_scaffolds
COc1cccc(C(O)C(=O)NC(C#N)c2ccc(F)cc2F)c1,test_scaffolds
CC(O)C1CCCN(C(=O)COc2ccccc2Br)C1,test_scaffolds
O=C(NCc1cccc(O)c1)C(O)c1cc(Cl)cc(Cl)c1,test_scaffolds
Cc1cc(NC(=O)C2CCCC2C(=O)Nc2cc(C)n(C)n2)nn1C,test_scaffolds
CS(=O)c1ccc(NC(=O)C2CCC(F)(F)CC2)cc1F,test_scaffolds
CN(Cc1nccs1)C(=O)C(O)c1cc(Cl)cc(Cl)c1,test_scaffolds
Cc1cncc(C(=O)NC(CC(C)C)c2nc(-c3nc[nH]n3)no2)c1,test_scaffolds
CC(C)(O)C1CCCN1C(=O)c1cc(Br)c[nH]1,test_scaffolds
O=C1CC(C(=O)Nc2c(O)c(Cl)cc(Cl)c2Cl)CCN1,test_scaffolds
CC1(NC(=O)Cc2ccc(O)cc2Cl)CCOC1,test_scaffolds
Cc1nncn1-c1cccc(NC(=O)C2OCCc3ccccc32)c1,test_scaffolds
COCCC1(C(=O)Nc2cccc(-n3cnnc3C)c2)CC1,test_scaffolds
Cc1ccnc(C(NC(=O)c2ccn3ccnc3c2)C2CC2)n1,test_scaffolds
Cc1ccnc(C(NC(=O)C2CN(C)CCO2)C2CC2)n1,test_scaffolds
Cc1ccnc(C(NC(=O)Cc2ccc(F)c(F)c2)C2CC2)n1,test_scaffolds
O=C(CCc1ccncc1)NC1CCN(c2ccc(Cl)c(F)c2)C1,test_scaffolds
Cc1ocnc1C(=O)NCc1ccn(-c2ccc(F)cc2)n1,test_scaffolds
CCC(=O)C1CCCCN1C(=O)Cn1ccc(=O)c2ccccc21,test_scaffolds
Cc1ccccc1C1CCCN1C(=O)CCC(=O)N1CCC(O)CC1,test_scaffolds
CC(C)c1cccc(N(C)C(=O)CCC(=O)N2CCC(O)CC2)c1,test_scaffolds
c1ccc(Cc2noc(-c3ccnc(C4CCCC4)n3)n2)cc1,test_scaffolds
COC(=O)c1cc(F)c(C)c(OCc2nnc(-c3occc3C)o2)c1,test_scaffolds
Cc1n[nH]c(C)c1C1COCCN1c1cnc2ccccc2n1,test_scaffolds
COc1cc(C(C)Nc2nccc(C)n2)ccc1F,test_scaffolds
Cc1ccc(Br)c(S(=O)(=O)N2CCCC2CO)c1,test_scaffolds
Cc1noc(C)c1C(C)NC(=O)NCCc1nc2c(s1)CCCC2,test_scaffolds
O=C(NCCc1nc2c(s1)CCCC2)NC1CCc2[nH]ncc2C1,test_scaffolds
CCc1ccc(C(=O)N(CC)Cc2ccoc2)cc1S(C)(=O)=O,test_scaffolds
Cc1cccc(NC(=O)N2CCOCC2c2c(C)n[nH]c2C)c1,test_scaffolds
Cc1n[nH]c(C)c1C1COCCN1C(=O)Nc1cccc(C#N)c1,test_scaffolds
Cc1n[nH]c(C)c1C1COCCN1C(=O)Nc1ccc(C#N)cc1,test_scaffolds
Cc1ccc(NC(=O)N2CCOCC2c2c(C)n[nH]c2C)cc1,test_scaffolds
Cc1n[nH]c(C)c1C1COCCN1C(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1n[nH]c(C)c1C1COCCN1C(=O)Nc1cccc(F)c1,test_scaffolds
O=C(Nc1cccc2[nH]cnc12)c1ccc(=O)n(-c2ccccc2F)n1,test_scaffolds
Cn1ncc(C(=O)OCC2CNC(=O)C2)c1-n1cccc1,test_scaffolds
COCCC1(NC(=O)c2cc(Cl)c3c(c2)OCO3)CCCC1,test_scaffolds
O=C(Cn1ccnn1)NCC1(C2CCCCC2)CCCCC1,test_scaffolds
Cc1n[nH]c(C)c1C1COCCN1C(=O)c1cc(F)cc(F)c1,test_scaffolds
COc1ccccc1C(=O)N1CCOCC1c1c(C)n[nH]c1C,test_scaffolds
Cc1n[nH]c(C)c1C1COCCN1C(=O)CCc1ccccc1,test_scaffolds
Cc1ccccc1C(=O)N1CCOCC1c1c(C)n[nH]c1C,test_scaffolds
Cc1ccc(CCC(=O)N2CCOCC2c2c(C)n[nH]c2C)cc1,test_scaffolds
Cc1cccc(CCC(=O)N2CCOCC2c2c(C)n[nH]c2C)c1,test_scaffolds
CC(=O)c1ccc(C(=O)N2CCOCC2c2c(C)n[nH]c2C)cc1,test_scaffolds
Cc1n[nH]c(C)c1C1COCCN1C(=O)c1cccc(F)c1F,test_scaffolds
Cc1n[nH]c(C)c1C1COCCN1C(=O)c1ccc(F)cc1F,test_scaffolds
Cc1n[nH]c(C)c1C1COCCN1C(=O)c1ccc(F)c(F)c1,test_scaffolds
COc1ccc(C(=O)N2CCOCC2c2c(C)n[nH]c2C)cc1,test_scaffolds
Cc1n[nH]c(C)c1C1COCCN1C(=O)c1cccc2cc[nH]c12,test_scaffolds
Cc1cccc(C(=O)N2CCOCC2c2c(C)n[nH]c2C)c1,test_scaffolds
Cc1n[nH]c(C)c1C1COCCN1C(=O)c1cc(F)ccc1F,test_scaffolds
Cc1n[nH]c(C)c1C1COCCN1C(=O)c1ccc(F)cc1,test_scaffolds
Cc1n[nH]c(C)c1C1COCCN1C(=O)c1cccc2cn[nH]c12,test_scaffolds
Cc1ccccc1CCC(=O)N1CCOCC1c1c(C)n[nH]c1C,test_scaffolds
Cc1ccc(CCC(=O)N2CCOCC2c2c(C)n[nH]c2C)o1,test_scaffolds
CCC1CN(Cc2ccc(C(N)=O)cc2)CCN1CC(F)F,test_scaffolds
Cn1nccc1CNC(=O)CSc1cccc(Br)c1,test_scaffolds
CC(C)(C)n1ncc2c(Oc3ccc4cn[nH]c4c3)ncnc21,test_scaffolds
C#CCOCCC(=O)Nc1cccc2oc(C(F)(F)F)nc12,test_scaffolds
CC(NC(=O)C1CCOC1)C(C)c1ccccc1C(F)(F)F,test_scaffolds
CN(c1ccc(Cl)cn1)S(=O)(=O)Cc1cc(C#N)ccc1F,test_scaffolds
CCN(C(C)c1cccnc1)S(=O)(=O)Cc1c(F)cccc1F,test_scaffolds
CCC(NC(=O)N1CCCN(CC(F)F)CC1)c1noc(C)n1,test_scaffolds
CN(C)c1nc(CNC(=O)N2CCCN(CC(F)F)CC2)cs1,test_scaffolds
N#CCCCOc1cccnc1NC(=O)c1nc2ccccc2s1,test_scaffolds
CCOCC1CCN(C(=O)NC2CCCc3cc(F)ccc32)C1,test_scaffolds
CC(C(=O)NC1CCN(C(N)=O)C1)c1ccc(Br)cc1,test_scaffolds
CNC(=O)c1cccc(C(=O)NC(C)CC(=O)c2ccc(F)cc2)c1,test_scaffolds
CC(CC(=O)c1ccc(F)cc1)NC(=O)c1ccncc1Cl,test_scaffolds
CC(CC(=O)c1ccc(F)cc1)NC(=O)c1csnn1,test_scaffolds
O=C1CCc2cc(C(=O)NC(CO)Cc3ccccc3)c(F)cc2N1,test_scaffolds
O=C(CSc1nc2ccccc2[nH]1)NCc1csc(=O)[nH]1,test_scaffolds
FC(F)(F)c1ccc(NCc2ncc(-c3ccccc3)o2)nn1,test_scaffolds
CCc1ncnc(NCCOc2ccc3c(c2)CCC(=O)N3)c1F,test_scaffolds
CCc1ncnc(N2CCN(C(=O)c3cccnc3)CC2)c1F,test_scaffolds
CS(=O)(=O)c1ccc(Sc2ccc(C(F)(F)F)nn2)cc1,test_scaffolds
O=S(=O)(Cc1cccc2cccnc12)NCc1ccncc1,test_scaffolds
O=S(=O)(Cc1cccc(C(F)(F)F)c1)NCc1ccncc1,test_scaffolds
O=S(=O)(NCc1ccncc1)c1c[nH]c2ncccc12,test_scaffolds
C=CC(C)NC(=O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CCc1ncnc(NC(c2nc(-c3nc[nH]n3)no2)C(C)(C)C)c1F,test_scaffolds
Cc1nnc(C2Cc3ccccc3CN2C(=O)OC(C)(C)C)o1,test_scaffolds
CCN(CC)C(=O)N1Cc2ccccc2CC1c1nnc(C)o1,test_scaffolds
CCS(=O)(=O)Nc1ccc(NCc2cc(C)oc2C)cc1OC,test_scaffolds
OCc1ccc(Cl)c(NCc2cnc(-c3cccnc3)s2)c1,test_scaffolds
O=C1CCCc2cc(NC(=O)c3cccc(-c4ncn[nH]4)c3)ccc2N1,test_scaffolds
CC(=O)Nc1ccc(NCc2ccco2)c(Br)c1,test_scaffolds
O=C(CO)N1CCN(Cc2ccc(F)cc2F)CC1,test_scaffolds
N#Cc1ccc(F)cc1CN1CCN(C(=O)CO)CC1,test_scaffolds
O=C(CNC(=O)c1cc(F)cc2cccnc12)Nc1ccccn1,test_scaffolds
Cn1cnnc1C1CCCN1C(=O)Nc1ccc(-n2cccn2)cc1,test_scaffolds
C#CCN1CCN(C(=O)Nc2ccc3nn(C(C)C)cc3c2)CC1,test_scaffolds
Cc1cc(NC(=O)NCCCN2CCCC2=O)ccn1,test_scaffolds
COc1cc(CNC(=O)Nc2ccnc(C)c2)ccn1,test_scaffolds
Cc1cc(NC(=O)NCCC(=O)Nc2ccccc2)ccn1,test_scaffolds
Cc1cnccc1NC(=O)NC1COc2ccccc21,test_scaffolds
Cc1cnccc1NC(=O)NCCC(=O)Nc1ccccc1,test_scaffolds
Cc1cc(NC(=O)N2CCCC2)nn1CCCOc1ccc(F)cc1,test_scaffolds
O=C(NCc1ccc2c(c1)CCC2)N1CCCC2(C1)OCCO2,test_scaffolds
C=C(C)COc1cc(CN2CCN(C(C)=O)CC2)ccc1OC,test_scaffolds
COC(=O)c1cc(CN2CCN(c3ccccc3O)CC2)c[nH]1,test_scaffolds
CN(C)c1nc(-c2ccccc2)c(CN2CCC(O)CC2)s1,test_scaffolds
CN(C)C(=O)c1ccc(CN2CCN(Cc3cccs3)CC2)[nH]1,test_scaffolds
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3ccoc3)CC2)cc1,test_scaffolds
CS(=O)(=O)N1CCN(Cc2ccc(Cl)c(F)c2)CC1,test_scaffolds
CCn1nc(C)c(CN2CCN(S(=O)(=O)CC)CC2)c1C,test_scaffolds
COCC(=O)N1CCN(Cc2c(Cl)cccc2OC)CC1,test_scaffolds
C#CCOc1ccccc1CN1CCN(C(=O)COC)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2cc(O)ccc2Br)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2ccc(OC(F)F)c(Cl)c2)CC1,test_scaffolds
COc1cc(-c2noc(-c3ccn4ccnc4c3)n2)ccn1,test_scaffolds
COCc1ccc(CN2CCN(C(=O)N(C)C)CC2)cc1,test_scaffolds
C=CCOc1ccc(CN2CCN(c3cnccn3)CC2)cc1,test_scaffolds
O=C(NCc1ncc[nH]1)Nc1c(F)cccc1OCc1ccccc1,test_scaffolds
CC(C)c1nc(C2CN(C3CCCCC3)CCO2)no1,test_scaffolds
Clc1ccc(-n2cc(CN3CCC4(C3)OCCO4)cn2)cc1,test_scaffolds
COC(=O)C1c2ccccc2CCN1Cc1ccc(S(C)=O)cc1,test_scaffolds
Cc1ccc(O)c(C(=O)N2CCOCC2c2c(C)n[nH]c2C)c1,test_scaffolds
COC(=O)C(OC(=O)C=C(C)c1ccc(F)cc1)C1CC1,test_scaffolds
CCCCCC(=O)N1CCCCC1c1nc[nH]n1,test_scaffolds
O=C(CCc1cccc(F)c1)N1CCCCC1c1nc[nH]n1,test_scaffolds
CN1CCOCC1C(=O)N1CCC(C(O)c2ccc(F)cc2)CC1,test_scaffolds
Cc1ccc(NC(=O)C2CC2)cc1NC1CCOC1,test_scaffolds
Clc1cccc(-n2cnnc2SCc2nc(C3CC3)n[nH]2)c1,test_scaffolds
CC1OCCC1C(=O)N1CCC(C(=O)Nc2cccc(F)c2)CC1,test_scaffolds
Cc1nn(-c2ccc(F)cc2)c2[nH]nc(NC(=O)C3CCOC3C)c12,test_scaffolds
Cc1nn(C)c(C)c1C1COCCN1C(=O)Nc1cccc(F)c1,test_scaffolds
Cc1nn(C)c(C)c1C1COCCN1c1cnc2ccccc2n1,test_scaffolds
Cc1nn(C)c(C)c1C1COCCN1C(=O)c1cc(F)ccc1F,test_scaffolds
Cc1nn(C)c(C)c1C1COCCN1C(=O)c1cc(F)cc(F)c1,test_scaffolds
Cc1ccccc1C(=O)N1CCOCC1c1c(C)nn(C)c1C,test_scaffolds
Cc1cccc(C(=O)N2CCOCC2c2c(C)nn(C)c2C)c1,test_scaffolds
Cc1ccc(CCC(=O)N2CCOCC2c2c(C)nn(C)c2C)cc1,test_scaffolds
Cc1cccc(CCC(=O)N2CCOCC2c2c(C)nn(C)c2C)c1,test_scaffolds
Cc1nn(C)c(C)c1C1COCCN1C(=O)c1ccc(F)cc1F,test_scaffolds
Cc1nn(C)c(C)c1C1COCCN1C(=O)c1ccc(F)c(F)c1,test_scaffolds
Cc1nn(C)c(C)c1C1COCCN1C(=O)c1cccc(F)c1F,test_scaffolds
Cc1nn(C)c(C)c1C1COCCN1C(=O)CCc1ccccc1,test_scaffolds
Cc1ccccc1CCC(=O)N1CCOCC1c1c(C)nn(C)c1C,test_scaffolds
Cc1ccc(CCC(=O)N2CCOCC2c2c(C)nn(C)c2C)o1,test_scaffolds
Cc1cccc(NC(=O)N2CCOCC2c2c(C)nn(C)c2C)c1,test_scaffolds
Cc1nn(C)c(C)c1C1COCCN1C(=O)Nc1ccc(F)cc1,test_scaffolds
Cc1ccc(NC(=O)N2CCOCC2c2c(C)nn(C)c2C)cc1,test_scaffolds
Cc1nn(C)c(C)c1C1COCCN1C(=O)Nc1cccc(C#N)c1,test_scaffolds
C#Cc1cccc(NC(=O)N2CCOCC2c2c(C)nn(C)c2C)c1,test_scaffolds
Cc1nn(C)c(C)c1C1COCCN1Cc1ncc(C(C)C)o1,test_scaffolds
Cc1ccc(O)c(C(=O)N2CCOCC2c2c(C)nn(C)c2C)c1,test_scaffolds
COc1ccccc1C(=O)N1CCOCC1c1c(C)nn(C)c1C,test_scaffolds
CC(=O)c1ccc(C(=O)N2CCOCC2c2c(C)nn(C)c2C)cc1,test_scaffolds
Cc1nn(C)c(C)c1C1COCCN1C(=O)c1cccc2cn[nH]c12,test_scaffolds
Cc1nn(C)c(C)c1C1COCCN1C(=O)c1cccc2cc[nH]c12,test_scaffolds
NC(=O)NCCC(=O)N=c1[nH]c2ccccc2n1-c1ccc(F)cc1,test_scaffolds
CCC1C(c2ccc(C)cc2)CCN1C(=O)CSc1nnnn1C,test_scaffolds
Cc1nnc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)n1C1CC1,test_scaffolds
O=c1[nH]nc(Cn2c(-c3cccc(Br)c3)noc2=O)[nH]1,test_scaffolds
CCc1cnc(CCNC(=O)N2CCCC2c2c(C)n[nH]c2C)s1,test_scaffolds
Cc1ccccc1C(C)NCC(=O)N(C)CC1CC1,test_scaffolds
CN(C)C(=O)C1CCC(CNC(=O)c2ccsc2)O1,test_scaffolds
CC(NCC(=O)N1CCCCCC1)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
CCC(NCC(O)c1ccc(C#N)cc1)c1ccc2c(c1)OCCO2,test_scaffolds
COC(=O)CCN1CCN(C(=O)CC2C=CCC2)C(C)C1,test_scaffolds
Cc1ccc(CC(=O)NS(=O)(=O)N(C)Cc2ccccc2)o1,test_scaffolds
Cc1ncccc1C(=O)NC1CCOC1c1ccc(Cl)cc1,test_scaffolds
Cc1nnc(CNC(C)c2cccc(N3CCCC3=O)c2)s1,test_scaffolds
CN(CC(O)C(F)(F)F)C(=O)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
CN(CC(O)C(F)(F)F)C(=O)Nc1ccc2nc(N(C)C)oc2c1,test_scaffolds
CC(C)n1cc(C#N)c(NC(=O)N2CCC(O)(C(F)(F)F)CC2)n1,test_scaffolds
Cc1ccc(-n2nc(-c3ccco3)cc2NC(=O)N(C)CCO)cc1,test_scaffolds
Cc1ccc(-n2nc(-c3ccco3)cc2NC(=O)NCCO)cc1,test_scaffolds
Cc1ccccc1-n1nccc1NC(=O)NCc1ccc(C(N)=O)cc1,test_scaffolds
O=C(NCc1ccc2c(c1)CCC2)N1CCC(O)(C(F)(F)F)CC1,test_scaffolds
CC(=O)NC1CCN(c2ccc3c(Cl)ccc(C)c3n2)CC1,test_scaffolds
COCC(O)CNc1ccc2c(Cl)ccc(C)c2n1,test_scaffolds
CC(C)(C)OC(=O)c1ccccc1NC(=O)C1COCCO1,test_scaffolds
CCc1cccc(C)c1NC(=O)N1CCCC(c2nncn2CC)C1,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)Nc2cccc(C(C)=O)c2)C1,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)Nc2c(C)cccc2C)C1,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)Nc2ccc(CC#N)cc2)C1,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)Nc2ccc(SC)cc2)C1,test_scaffolds
C#Cc1cccc(NC(=O)N2CCOCC2c2c(C)n[nH]c2C)c1,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)Nc2ccc(OC)c(F)c2)C1,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)Nc2cc(OC)ccc2C)C1,test_scaffolds
COC(=O)CNC(C)c1ccc(-c2ccncc2)cc1,test_scaffolds
C=CCOc1cccnc1C(=O)Nc1cccc2[nH]cnc12,test_scaffolds
CC(NCC(=O)NC(C)(C#N)C1CC1)c1c(F)cccc1Cl,test_scaffolds
O=C(c1cccc(-c2ccoc2)c1)N(CCO)CCO,test_scaffolds
O=C(c1cc(F)cc2cccnc12)N(CCO)CCCO,test_scaffolds
Cc1cscc1C(=O)N1CCC(c2ccnn2CCO)CC1,test_scaffolds
CCc1oc(C(=O)N2CCC(c3ccnn3CCO)CC2)cc1C,test_scaffolds
CCc1cc(C)c(C(=O)N2CCC(c3ccnn3CCO)CC2)o1,test_scaffolds
O=C(CCc1cccs1)N1CCC(c2ccnn2CCO)CC1,test_scaffolds
Cc1cc(NC(=O)CNC(C)c2ccc(-n3ccnn3)cc2)n(C)n1,test_scaffolds
CC(=O)N1CCN(Cc2ccc(F)cc2C#N)C(C)(C)C1,test_scaffolds
O=c1cc(CNS(=O)(=O)CC2CCOCC2)cc[nH]1,test_scaffolds
Cc1cc(C#N)ccc1S(=O)(=O)NCC1(CCO)CCCCC1,test_scaffolds
Cn1cc(S(=O)(=O)NCC2(CCO)CCCCC2)cn1,test_scaffolds
CCN(C(=O)N1CCN(Cc2ccc(OC)c(F)c2)CC1)C(C)C,test_scaffolds
COc1cc(C(=O)N2CCN(CCCn3ccnc3)CC2)ccc1C,test_scaffolds
Cn1c(SCC2CCC(C)(C)CC2)nnc1N1CCOCC1,test_scaffolds
CN(C)C(=O)N1CCN(Cc2cn(C)nc2C(C)(C)C)CC1,test_scaffolds
CCc1nn(C)cc1CN1CCN(C(=O)OC)CC1,test_scaffolds
COc1cccc(-n2cnnc2SCc2nc(C3CC3)n[nH]2)c1,test_scaffolds
Cc1c(Cl)ccc2ccc(NCC(C)O)nc12,test_scaffolds
COCCN(Cc1ccccn1)C(=O)C1CCc2c(Cl)cccc21,test_scaffolds
CCCc1nnc(NC(=O)c2cnc3sc(C)c(C)n3c2=O)s1,test_scaffolds
COCC(O)CNc1ccc2ccc(Cl)c(C)c2n1,test_scaffolds
Cc1c(Cl)ccc2ccc(NC(CO)CO)nc12,test_scaffolds
Cc1ccnc(NCC2COC3(CCCCC3)O2)n1,test_scaffolds
O=C(NCc1ccsc1)NCC1COC2(CCCCC2)O1,test_scaffolds
CC(CCO)C1(CNS(=O)(=O)c2cccc3cnccc23)CCC1,test_scaffolds
COc1ccc(C(N)=O)cc1NCc1cn(C)nc1-c1ccccc1,test_scaffolds
COC(=O)CC(C)(C)CC(=O)N(C)c1cnc2ccccc2c1,test_scaffolds
O=C(Cc1ccc(F)c(F)c1)NC1COc2ccccc2C1=O,test_scaffolds
O=C(NCC1COC2(CCCCC2)O1)c1cscn1,test_scaffolds
Cc1ccnc(C(NC(=O)C(O)c2ccccc2)C2CC2)n1,test_scaffolds
O=C(CCn1cncn1)Nc1ccc(-n2ncc3ccccc32)cc1,test_scaffolds
O=C(Cn1ccccc1=O)Nc1ccc(-n2ncc3ccccc32)cc1,test_scaffolds
Cn1nccc1C(=O)Nc1ccc(-n2ncc3ccccc32)cc1,test_scaffolds
Cc1cc(CC(=O)NCC2COC3(CCCCC3)O2)n[nH]1,test_scaffolds
CCn1c(=NC(=O)Cc2ccn[nH]2)[nH]c2cc(C)ccc21,test_scaffolds
CC(C)(C)C(=O)N1CCN(C(=O)CC2CCCC2)C(C)(C)C1,test_scaffolds
O=C(c1ccccc1F)N1CCN(CCCn2ccnc2)CC1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)c3ccncc3)cc2Cl)n[nH]1,test_scaffolds
Cc1ccc(C(=O)Nc2ccc(-c3n[nH]c(C)n3)c(Cl)c2)c(=O)[nH]1,test_scaffolds
COC1C(C)C(NC(=O)Nc2cc(C(=O)N(C)C)ccc2C)C1(C)C,test_scaffolds
CC1CN(Cc2nc3ccccc3c(=O)n2C)C(C)(C)CO1,test_scaffolds
CC(O)CCN(C)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1,test_scaffolds
O=C(NC1CCOC1c1ccc(F)c(F)c1)N1CCCC1CO,test_scaffolds
O=C(NC1CCOC1c1ccc(F)c(F)c1)N1CCC(CO)C1,test_scaffolds
CCOc1cccc2cc(C(C)NCc3nc(C)no3)oc12,test_scaffolds
COc1cccc2cc(C(C)NCC(C)(O)c3ccco3)oc12,test_scaffolds
CC(NCc1ncccc1C(F)(F)F)C(=O)N1CCc2ccccc21,test_scaffolds
COC(=O)CC(C)(C)CC(=O)N(C)c1cccc2ncccc12,test_scaffolds
CCc1cnccc1C(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1,test_scaffolds
CCc1cnccc1C(=O)Nc1cc(C(N)=O)sc1C,test_scaffolds
O=C(N=c1[nH]ncn1-c1ccccc1)c1cccc(-c2ncn[nH]2)c1,test_scaffolds
Cc1cnn(-c2ccncc2NCc2nc(C)cs2)c1,test_scaffolds
Fc1ccc(C2OCCC2NCc2ccco2)cc1F,test_scaffolds
Cc1cc(S(=O)(=O)Nc2ccnn2C2CCCC2)c(C)o1,test_scaffolds
Cn1c(CO)cnc1S(=O)(=O)Cc1ccn(-c2ccccc2)n1,test_scaffolds
CC(C)c1cnc(S(=O)(=O)CC2CCCCO2)n1C(C)C,test_scaffolds
OCCOCCNc1ccnc2c(F)cc(Br)cc12,test_scaffolds
Cc1cc(C)[nH]c(=NS(=O)(=O)Cc2ccc(C#N)cc2)c1,test_scaffolds
CC1(CNC(=O)NCc2ccc(C(N)=O)o2)CCCCCC1,test_scaffolds
Cc1nc(CNC(=O)N2CCOC(Cc3ccccc3)C2)oc1C,test_scaffolds
Cn1ncnc1CNC(=O)c1cn(-c2cccc(Cl)c2F)nn1,test_scaffolds
Cc1ccncc1NC(=O)N(C)CC(C)(C)CN1CCOCC1,test_scaffolds
CCCc1csc(NC(=O)N(C)Cc2cccnc2)n1,test_scaffolds
CCCc1cnc(NC(=O)N(C)Cc2cccnc2)s1,test_scaffolds
Cc1ccnc2c1NC(=O)CN2C(=O)c1cccc2ncccc12,test_scaffolds
Cc1ccnc2c1NC(=O)CN2C(=O)c1ccncc1Cl,test_scaffolds
Cc1cc(NC(=O)c2nccnc2N)nn1-c1cccc(F)c1,test_scaffolds
Cc1cc(=O)c(C(=O)Nc2cc(C)n(-c3cccc(F)c3)n2)c[nH]1,test_scaffolds
CC1(C)Cc2cccc(CNCC(=O)N3CCOCC3)c2O1,test_scaffolds
CC1CC(C(=O)OCC2CCCN(C(=O)c3ccccc3)C2)CCO1,test_scaffolds
O=C(c1ccc2[nH]ccc2c1)N1CCCCC1c1nc[nH]n1,test_scaffolds
CC1C(C)N(C(=O)OC(C)(C)C)CCN1Cc1ccc(C(N)=O)cc1,test_scaffolds
CC1C(C)N(C(=O)OC(C)(C)C)CCN1Cc1cnn(C)c1,test_scaffolds
O=C(NCc1ccc(O)cc1)N1CCOC(Cc2ccccc2)C1,test_scaffolds
Cc1nnc(NCc2csc(-c3cccs3)n2)s1,test_scaffolds
CC(C)c1nnc(NCc2cnn(C(C)(C)C)c2)s1,test_scaffolds
Fc1ccc(NCc2cnn(-c3ccccc3)c2)nc1,test_scaffolds
Fc1ccc(Cc2nnc(NCc3cccs3)o2)cc1,test_scaffolds
Fc1ccccc1Cc1nnc(NCc2cccs2)o1,test_scaffolds
Cc1nncn1CCNC(=O)c1cn(-c2cccc(Cl)c2F)nn1,test_scaffolds
O=C(c1cccc2ncccc12)N1CCCCC1c1nc[nH]n1,test_scaffolds
Cc1nn(CCO)c(C)c1CNc1cnc2ccccc2c1,test_scaffolds
c1ccc(CNc2nc(-c3cccnc3)ns2)cc1,test_scaffolds
CCc1onc(C)c1NCc1ccc(OC)c(OC)c1OC,test_scaffolds
CCc1cc(=O)c2cc(NS(=O)(=O)N3CCCCC3)ccc2[nH]1,test_scaffolds
CC(=O)Nc1cc(NC2CCc3cc4c(cc32)OCCO4)ccc1C,test_scaffolds
COCc1cc(NC2CCCOc3cc(F)ccc32)n2ncnc2n1,test_scaffolds
FC(F)(F)c1csc(NCC2COC3(CCOCC3)O2)n1,test_scaffolds
CC1CCC2(CC1)OCC(CNc1ncccn1)O2,test_scaffolds
Cn1ncc(NCC2COC3(CCCCCC3)O2)c(Cl)c1=O,test_scaffolds
c1cnc(NCC2COC3(CCCCCC3)O2)nc1,test_scaffolds
Clc1cnc(Cn2ccnc2-c2cnccn2)c(Cl)c1,test_scaffolds
N#Cc1nc(N)n(CCNC(=O)C2CCCC2)c1C#N,test_scaffolds
Cc1cccn2c(=O)cc(COc3nnc(-c4ccccc4)o3)nc12,test_scaffolds
Cc1cc2nnc(SCc3ncc(Cl)cc3Cl)n2c(C)n1,test_scaffolds
COCc1nn(Cc2ccc3ccccc3n2)c(=O)o1,test_scaffolds
COCc1nn(CCCc2ccc(Cl)cc2)c(=O)o1,test_scaffolds
COCc1nn(Cc2cn3cc(Cl)cc(Cl)c3n2)c(=O)o1,test_scaffolds
COCc1nn(CCc2c(F)cccc2Cl)c(=O)o1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)COc1cccc(C(F)(F)F)n1,test_scaffolds
Cc1cc(C)n2cc(COc3cccc(C(F)(F)F)n3)nc2n1,test_scaffolds
CC(C)n1ncc2c(=O)n(Cc3ncc(Cl)cc3Cl)cnc21,test_scaffolds
CCOC(=O)c1cncn(Cc2cc(F)ccc2C#N)c1=O,test_scaffolds
Fc1ccc(-c2noc(COCc3ncc[nH]3)n2)cc1F,test_scaffolds
Cc1nnc(CSc2nc(C)c(C)c(=O)[nH]2)o1,test_scaffolds
Cc1ncc(C(=O)Nc2ccc(C(N)=O)cc2Br)c(C)n1,test_scaffolds
CCN(C(=O)c1cc(C)n(-c2ccc(F)cc2)n1)c1ccncc1,test_scaffolds
Cc1cnc(CNC(=O)N(C)Cc2cc(F)c(F)c(F)c2)s1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N(c1cccc(F)c1)C1CCOCC1,test_scaffolds
Cc1ncc(CNCC2COC3(CCC(C)CC3)O2)s1,test_scaffolds
Cc1nn(C)c(=O)c(C(=O)Nc2ccc(S(C)=O)c(F)c2)c1C,test_scaffolds
Cc1ncc(C(=O)OCc2cn(-c3ccc(Cl)cc3)nn2)c(C)n1,test_scaffolds
CC1CCC2(CC1)OCC(CNC(=O)C1CC1C)O2,test_scaffolds
Cc1occc1C(=O)NCC1COC2(CCC(C)CC2)O1,test_scaffolds
CCC(=O)N(C)c1ccccc1C(=O)Nc1c(CC)noc1C,test_scaffolds
Cc1cc(C(=O)NC2CCOC2C)nn1-c1cccc(Cl)c1,test_scaffolds
CCC(=O)Nc1ccc(CN2CCN(C(C)=O)CC2)cc1,test_scaffolds
CC1CCC2(CC1)OCC(CNC(=O)Cc1ccon1)O2,test_scaffolds
CCC(C)Oc1cc(C(=O)N2CCc3[nH]ncc3C2)ccn1,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCC(n3cccn3)CC2)cc(=O)[nH]1,test_scaffolds
CCC(C)Oc1cc(C(=O)NCc2ncc[nH]2)ccn1,test_scaffolds
COCC1CCN(C(=O)c2cc(C)n(-c3cccc(Cl)c3)n2)CC1,test_scaffolds
COCC1CCN(C(=O)c2cc(CC(C)C)[nH]c(=O)c2)CC1,test_scaffolds
CCN(CC)c1ccc(C(=O)N2CC(=O)Nc3cnccc32)cc1,test_scaffolds
Cc1cc(C(=O)NC(C)c2ccc(-c3cncnc3)cc2)cc(=O)[nH]1,test_scaffolds
Cc1cc(C(=O)N2CCC(OC(C)(C)C)CC2)cc(=O)[nH]1,test_scaffolds
CN(C)C(=O)NCCNC(=O)c1ccc2ncccc2c1,test_scaffolds
O=C(Nc1ccc2nncn2c1)C1CCC(F)(F)CC1,test_scaffolds
CCS(=O)(=O)c1ccc(CNC(=O)c2[nH]nc3c2CCCC3)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(CNC(=O)c2ccc[nH]2)cc1,test_scaffolds
Cc1cc(C(=O)N2CCCC(C)(CO)C2)nn1-c1cccc(Cl)c1,test_scaffolds
Cc1cc(CC(=O)NCC2COC3(CCC(C)CC3)O2)n[nH]1,test_scaffolds
CCC1(C(=O)NCc2ccc(C(C)=O)c(C)n2)CCCC1,test_scaffolds
Cc1cscc1C(=O)Nc1ccc(C(=O)N2CCC(O)CC2)cc1,test_scaffolds
CCc1ccsc1C(=O)Nc1cnccc1CO,test_scaffolds
O=C(Nc1ccc2nncn2c1)c1cccc2cc[nH]c12,test_scaffolds
CCCCc1nnc(NCc2c(C)nn(C)c2C)s1,test_scaffolds
CCCn1cc(CNc2nnc(C(C)(C)C)s2)cn1,test_scaffolds
COCc1ccc(CNc2nnc(C(C)(C)C)s2)o1,test_scaffolds
O=C(Nc1ccc2nc(-c3ccccn3)oc2c1)c1ccc[nH]1,test_scaffolds
Cc1cc(NCc2cscn2)ncc1Br,test_scaffolds
COc1ncc(NCc2cccc(-c3cccnc3)c2)cc1C(N)=O,test_scaffolds
COc1ncc(NCc2ccncc2)cc1C(N)=O,test_scaffolds
Cc1cc(C)cc(CCC(=O)NCc2nccc(N)n2)c1,test_scaffolds
O=C(c1ccc(C(F)(F)F)cc1)N1CCN(CC2OCCO2)CC1,test_scaffolds
Cc1n[nH]c2ncc(NC(=O)NC3(C)CCOCC3)cc12,test_scaffolds
CC(=O)N1CCN(Cc2ccc(NC(=O)NCC(C)C)cc2)CC1,test_scaffolds
CCc1nnc(Cn2c(C)nn(C(C)(C)C)c2=O)o1,test_scaffolds
CC1(C)CCC(CSc2nnc(N)n2C2CC2)CC1,test_scaffolds
CN(Cc1ncon1)C(=O)c1ccn(-c2ccccc2)n1,test_scaffolds
O=C(NCCNC(=O)C1(N2CCOCC2)CCC1)c1ccccc1O,test_scaffolds
O=C(NCc1cc(=O)[nH]c2ccccc12)c1c[nH]c2cc(F)ccc12,test_scaffolds
CNC(=O)C1CCCN(C(=O)C2CCC=CO2)C1,test_scaffolds
COc1cc2ccncc2cc1OCC(O)c1ccc(F)cc1,test_scaffolds
O=C(NCc1ccccn1)NC1CCN(c2ccc(F)c(Cl)c2)C1,test_scaffolds
Cn1c(COc2nnc(-c3ccccc3)o2)nc2ccccc2c1=O,test_scaffolds
Cc1cccc(-c2nnc(COc3nnc(-c4ccccc4)o3)o2)c1,test_scaffolds
COc1ccc(-c2noc(=O)n2Cc2ccc(Cl)cn2)cc1OC,test_scaffolds
CN(C1CCC1)S(=O)(=O)c1ccc(OCC(F)(F)F)nc1,test_scaffolds
Cc1ccc(=O)n(CCc2ccc(F)c(F)c2)n1,test_scaffolds
OCc1ccc(OCCc2ccc(F)c(F)c2)cn1,test_scaffolds
CC(C)n1cnc(S(=O)(=O)N2CCC(n3ccnn3)CC2)c1,test_scaffolds
COCc1cc(NC(=O)c2c(Cl)cccc2Cl)ncn1,test_scaffolds
Cc1nc(NC(=O)NCC(=O)NCC2CC2)sc1-c1ccccc1,test_scaffolds
Cc1c(NCc2ccnn2C)cnn1-c1ccccc1F,test_scaffolds
CCC(=O)N1CCN(Cc2ccc(C#N)cc2Br)CC1,test_scaffolds
CCC(CO)NC(=O)c1cc(F)cc2cccnc12,test_scaffolds
Cc1cc(NC(=O)NC2CCCOc3c(F)cccc32)c[nH]c1=O,test_scaffolds
O=C(Nc1cccc2[nH]cnc12)c1cc(OCC(F)F)ccn1,test_scaffolds
CC(C)(CO)NC(=O)c1cc(F)cc2cccnc12,test_scaffolds
CC(NC(=O)c1cc(-c2ccco2)on1)c1ncon1,test_scaffolds
O=C(NC(CO)c1ccccc1)C(O)c1ccccc1,test_scaffolds
CC(C)C(CO)NC(=O)c1[nH]nc2c1CCCC2,test_scaffolds
CCC(C)(CCO)NC(=O)c1[nH]nc2c1CCCC2,test_scaffolds
COCC(C)(CCO)NC(=O)c1ccc2nc(C)ccc2c1,test_scaffolds
O=C(CCc1ccncc1)NC1CCN(c2ccc(F)c(Cl)c2)C1,test_scaffolds
CC(C)Cn1ncnc1CSc1nc2ncccn2n1,test_scaffolds
CCn1cc(C#N)c(=O)n(CCCc2cccc(F)c2)c1=O,test_scaffolds
COCCc1nsc(N2CCCC(c3nccs3)C2)n1,test_scaffolds
Cc1ccn(-c2ccc(N3CCCC(c4nccs4)C3)nn2)n1,test_scaffolds
Cc1ccc(-c2noc(N3CCC(CS(N)(=O)=O)CC3)n2)cc1,test_scaffolds
Cc1ccc(Cl)c2ccc(NC(CO)CO)nc12,test_scaffolds
Cc1cnc(N2CCC(c3nncn3C(C)C)CC2)nc1C,test_scaffolds
CCn1c(C)nnc1Cn1cnc2cc(C)c(C)cc21,test_scaffolds
O=C(Cn1cc(CCO)c(C(F)(F)F)n1)N1CCOCC1,test_scaffolds
O=C(NCc1ccccc1-n1ccnc1)NC(CO)c1ccccc1,test_scaffolds
COC(=O)C1CCCC1C(=O)Nc1cccc(-c2nccs2)c1,test_scaffolds
C=CCCS(=O)(=O)N1CCC(Cn2nc(C)cc2C)CC1,test_scaffolds
O=C(Nc1cccc2ccccc12)N1CCCC(Cn2cncn2)C1,test_scaffolds
Cc1cc(C)n(CC2CCN(C(=O)NCC(F)(F)F)CC2)n1,test_scaffolds
CC(C)(C)Sc1cc(C(=O)NCc2ncc[nH]2)ccn1,test_scaffolds
Cc1cc(Br)ccc1CC(=O)NC1CCN(C(N)=O)C1,test_scaffolds
CN(Cc1cccnc1)C(=O)NCc1ccnc(SC(C)(C)C)c1,test_scaffolds
Cc1cc(CN(C)C(=O)NCc2ccnc(SC(C)(C)C)c2)no1,test_scaffolds
CCOc1cc(Cl)ccc1C(=O)N1CCC(Cc2cnn(C)c2)C1,test_scaffolds
O=C(c1cccc(-c2ncn[nH]2)c1)N1CCCc2cccc(O)c21,test_scaffolds
O=C(c1ccn2ccnc2c1)N1CCCc2cccc(O)c21,test_scaffolds
COc1nc(NC(=O)CCc2cnn(C)c2C)n[nH]1,test_scaffolds
Cc1cc(C(=O)NCc2ccc(OC(C)(C)C)nc2)n(C)n1,test_scaffolds
O=C(Cc1cccnc1)NCCNc1cccc(Br)c1,test_scaffolds
Cc1cc(C(=O)NCCNc2cccc(Br)c2)no1,test_scaffolds
O=C(NCCNc1cccc(Br)c1)C1CC=CC1,test_scaffolds
Cc1n[nH]c2ncc(NC(=O)N3CCOC(C)C3C)cc12,test_scaffolds
CN(C1(C#N)CCC1)S(=O)(=O)c1cccnc1,test_scaffolds
Cc1cc[nH]c(=O)c1C(=O)OCC(=O)Nc1cccc2ccccc12,test_scaffolds
COC(=O)c1cc(NCc2ccnn2C)ccc1C,test_scaffolds
Cc1csc(Nc2ccc(NC(=O)CN3CCOCC3)cc2)n1,test_scaffolds
O=C(CN1CCOCC1)Nc1cc(Cc2ccccc2)ccc1O,test_scaffolds
Cc1cccc(F)c1NC(=O)NCC(O)c1ccc(F)cc1,test_scaffolds
NC(C(=O)N1CCN(c2ccc(F)cn2)CC1)c1ccccc1,test_scaffolds
Cc1noc(C)c1C(C)CC(=O)N(Cc1ccccc1)c1ccncc1,test_scaffolds
COc1cccc(NC(=O)NC2CCN(C3CCOC3=O)CC2)c1,test_scaffolds
Cn1ccnc1C(=O)N1CCC(C(C)(C)C)C(O)C1,test_scaffolds
CC1CC1C(=O)NCc1nc2ccccc2c(=O)n1C,test_scaffolds
CCc1nc(CC(=O)NCc2nnc(C)n2C2CC2)cs1,test_scaffolds
Cn1cnc2cc(C(=O)Nc3cccc(-c4nc[nH]n4)c3)cnc21,test_scaffolds
COc1ccc(OC)c2c1CN(Cc1cc(C)c(O)cc1C)CC2O,test_scaffolds
c1cc(NC(c2nccs2)C2CC2)nc(N2CCOCC2)n1,test_scaffolds
Cc1ccc(C(=O)N2CCCC(C(=O)N(C)c3nncn3C)C2)cc1,test_scaffolds
O=C(CCCc1cccs1)NC1(CCO)CCOCC1,test_scaffolds
CS(=O)(=O)c1nc(C(=O)OCc2cncs2)c2ccccn12,test_scaffolds
Cc1ccsc1C(=O)Oc1cncc(C(N)=O)c1,test_scaffolds
Cc1nn(C(C)(C)C)c(=O)n1CCOc1ccccc1C#N,test_scaffolds
Cc1ccc(C(=O)NCC(O)C2CCCC2)cc1O,test_scaffolds
O=C(CSc1ccc(Cl)cc1)N1CC(n2ccnn2)C1,test_scaffolds
O=C(C(c1ccccc1)c1ccccc1)N1CC(n2ccnn2)C1,test_scaffolds
Cc1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)on1,test_scaffolds
Cc1c(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)cnn1C,test_scaffolds
CCn1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)cn1,test_scaffolds
Cc1nn(C)cc1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,test_scaffolds
Cc1cc(CC(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)no1,test_scaffolds
O=C(c1ccoc1)N1CC(n2cc(-c3ccccc3)nn2)C1,test_scaffolds
COc1ncccc1C(=O)NC1CCc2nnc(-c3ccccc3)n2C1,test_scaffolds
COc1ccc(C(=O)NC2CCc3nnc(-c4ccccc4)n3C2)cn1,test_scaffolds
O=C(NC1CCc2nnc(Cc3ccccc3)n2C1)c1ccccc1,test_scaffolds
CC(C)(C)C(=O)NC1CCc2nnc(Cc3ccccc3)n2C1,test_scaffolds
CC(C)CC(=O)NC1CCc2nnc(Cc3ccccc3)n2C1,test_scaffolds
Cc1nn(Cc2ccccc2)c(C)c1C1COCCN1C(=O)C1CC1,test_scaffolds
Cc1occc1C(=O)N1CCCC(S(=O)(=O)N2CCOCC2)C1,test_scaffolds
CC(C)c1nnc2n1CC(NC(=O)NC1CCCCC1)CC2,test_scaffolds
C#CCNC(=O)NC1CCc2nnc(Cc3ccccc3)n2C1,test_scaffolds
CCNC(=O)NC1CCc2nnc(Cc3ccccc3)n2C1,test_scaffolds
Cc1occc1-c1nc(C2CN(C(C)C)CCO2)no1,test_scaffolds
CC(C)c1cc(C(=O)N2CC(S(=O)(=O)N3CCOCC3)C2)on1,test_scaffolds
COc1ncccc1C(=O)N1CC(S(=O)(=O)N2CCOCC2)C1,test_scaffolds
COc1ccc(C(=O)N2CC(S(=O)(=O)N3CCOCC3)C2)cn1,test_scaffolds
Cc1ccc(C(=O)N2CC(S(=O)(=O)N3CCOCC3)C2)cn1,test_scaffolds
O=C(c1cc(C2CC2)[nH]n1)N1CC(S(=O)(=O)N2CCOCC2)C1,test_scaffolds
Cc1ccc(NCc2c[nH]nc2-c2ccccc2)cc1S(C)(=O)=O,test_scaffolds
CC(O)c1cn(C2CN(c3ncc(C(F)(F)F)cc3Cl)C2)nn1,test_scaffolds
N#CCCCN1CCN(C2CCCN(c3ccccc3)C2=O)CC1,test_scaffolds
COC(=O)CN1CCN(C2CCCN(c3ccccc3)C2=O)CC1,test_scaffolds
c1ccc(-c2nc(C3CN(Cc4ccccn4)CCO3)no2)cc1,test_scaffolds
CC(C)N(C)S(=O)(=O)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
CCN(C)S(=O)(=O)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
CC(=O)Nc1cn[nH]c1C1CCCN(Cc2csc(C(C)C)n2)C1,test_scaffolds
Cc1ccncc1NC(=O)N1CC(S(=O)(=O)N2CCOCC2)C1,test_scaffolds
CN(C1CCC1)S(=O)(=O)C1CCCN(C(=O)c2ccccc2)C1,test_scaffolds
Cc1ccc2c(c1)N(C(=O)N1CCOCC1)CC(C)O2,test_scaffolds
Cc1ccc2c(c1)OC(C)CN2C(=O)N1CCOCC1,test_scaffolds
CC(C)c1cccc(S(=O)(=O)N2CC(n3cc(C(N)=O)nn3)C2)c1,test_scaffolds
O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CC(n2ccnn2)C1,test_scaffolds
Cc1ccc(Cl)cc1S(=O)(=O)N1CC(n2ccnn2)C1,test_scaffolds
O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CC(n2ccnn2)C1,test_scaffolds
O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CC(n2ccnn2)C1,test_scaffolds
CCOc1ccc(S(=O)(=O)NC2CCc3nnc(C)n3C2)cc1,test_scaffolds
CC(C)c1nnc2n1CC(NS(=O)(=O)c1ccccc1)CC2,test_scaffolds
CCCS(=O)(=O)NC1CCc2nnc(Cc3ccccc3)n2C1,test_scaffolds
Cc1nc(C2CCCCCN2C(=O)Nc2ccccn2)no1,test_scaffolds
CCCOc1ccc(N(Cc2cc(C)no2)S(C)(=O)=O)cc1,test_scaffolds
Cc1nc(C2CN(C(=O)c3csc4c3CCCC4)CCO2)no1,test_scaffolds
Cc1nc(C2CN(C(=O)c3csc4ccccc34)CCO2)no1,test_scaffolds
O=C(C1CCCC1)N1CCOC(c2noc(-c3ccccc3)n2)C1,test_scaffolds
Cc1nc(C)c(C(=O)N2CCOCC2c2noc(C(C)C)n2)s1,test_scaffolds
O=C(c1ccncc1)N1CCOCC1c1noc(-c2ccccc2)n1,test_scaffolds
Cc1cccc(C(=O)N2CCCCCC2c2noc(C)n2)n1,test_scaffolds
Cc1nc(C2CCCCCN2C(=O)c2ccccn2)no1,test_scaffolds
COc1cccc(C(=O)N2CCCCCC2c2noc(C)n2)n1,test_scaffolds
CC(C)c1nc(C2CCCCCN2C(=O)c2cnccn2)no1,test_scaffolds
CC(C)c1nc(C2CCCCCN2C(=O)c2nccnc2N)no1,test_scaffolds
CC(C)c1nc(C2CCCCCN2C(=O)c2ccccn2)no1,test_scaffolds
CC(C)c1nc(C2CCCCCN2C(=O)Cc2cnn(C)c2)no1,test_scaffolds
COCc1nc(C2CCCCCN2C(=O)c2cccc(C)n2)no1,test_scaffolds
COCc1nc(C2CCCCCN2C(=O)c2cccc(OC)n2)no1,test_scaffolds
COCc1nc(CSc2cc(Br)ccc2OC)no1,test_scaffolds
O=c1c2ccsc2ccn1Cc1csc(C2CC2)n1,test_scaffolds
COc1cc(Br)c(F)cc1S(=O)(=O)N1CCCC1,test_scaffolds
COc1cccc(N(C)S(=O)(=O)Cc2ccc(F)cc2F)n1,test_scaffolds
CC(C)N(Cc1cccnc1)S(=O)(=O)Cc1ccc(F)cc1F,test_scaffolds
CN(Cc1cnc(N(C)C)nc1)C(=O)NCc1ccc2c(c1)CCC2,test_scaffolds
O=C(NCCC1CCCCO1)NC1CCN(c2ccccc2)C1,test_scaffolds
CC(C)N(CC1CCCCO1)C(=O)c1ccc(-c2ncn(C)n2)cc1,test_scaffolds
Cc1cnc(NC(=O)Cc2csc(C)n2)c(C)c1,test_scaffolds
CCOC1CCN(Cc2nnc(C(=O)Nc3ccccc3)s2)CC1,test_scaffolds
Cc1nnc(-c2ccccc2C(=O)OCc2ccc3nn[nH]c3c2)o1,test_scaffolds
CC(C)n1cc2c(n1)C(NS(=O)(=O)N1CCOCC1)CCC2,test_scaffolds
COCCn1cc2c(n1)C(NS(=O)(=O)N1CCOCC1)CCC2,test_scaffolds
O=S(=O)(NC1CCCc2cn(C3CCCC3)nc21)C1CC1,test_scaffolds
CCOCC(=O)NC1CCCc2cn(C(C)C)nc21,test_scaffolds
CC(C)c1noc(CCC(=O)NC2CCCc3cn(C(C)C)nc32)n1,test_scaffolds
COC(C)(C)C(=O)NC1CCCc2cn(C(C)C)nc21,test_scaffolds
CC(C)n1cc2c(n1)C(NC(=O)CC(F)(F)F)CCC2,test_scaffolds
COCc1cc(C(=O)NC2CCCc3cn(C(C)C)nc32)no1,test_scaffolds
CC(C)n1cc2c(n1)C(NC(=O)C1CCC1)CCC2,test_scaffolds
CC(C)CC1(C(=O)NC2CCCc3cn(CC(N)=O)nc32)CCC1,test_scaffolds
COCCn1cc2c(n1)C(NC(=O)CCC(C)C)CCC2,test_scaffolds
CC(C)CCC(=O)NC1CCCc2cn(CC(=O)N(C)C)nc21,test_scaffolds
CCC(CC)C(=O)NC1CCCc2cn(CC(=O)N(C)C)nc21,test_scaffolds
CC(C)CCC(=O)NC1CCCc2cn(CC(F)(F)F)nc21,test_scaffolds
O=C(NC1CCCc2cn(CC(F)(F)F)nc21)C1CCC1,test_scaffolds
COc1ccc(C(=O)NC2CCCc3cn(C4CCCC4)nc32)nn1,test_scaffolds
Cc1nccc(CNC(=O)Nc2ccc(Cl)c(OC(F)F)c2)n1,test_scaffolds
Cc1ccc(CC(=O)N(C)C(CCO)c2ccccc2)cc1O,test_scaffolds
O=C(NCC1CCCO1)Nc1ccc(Cl)c(OC(F)F)c1,test_scaffolds
O=C(Nc1ccc(Cl)c(OC(F)F)c1)NC1CCC(O)CC1,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(Cl)c(OC(F)F)c2)cn1,test_scaffolds
CC(Cc1ccccc1C(F)(F)F)NC(=O)Cc1ccn[nH]1,test_scaffolds
CN(CCN1CCCC1=O)C(=O)NCc1ccc2ccccc2c1,test_scaffolds
CC1CN(CCCNC(=O)c2cccc(O)c2)CC(C)O1,test_scaffolds
CCn1cc(CN2CC(C)N(C(=O)OC(C)(C)C)CC2C)cn1,test_scaffolds
CC(=O)N1CCN(Cc2ccc(F)cc2OC(F)(F)F)C(C)(C)C1,test_scaffolds
CCOc1cccc(CN2CCOc3ccccc32)c1OC,test_scaffolds
CN(CCn1occ(Br)c1=O)c1ccccc1,test_scaffolds
CNC(=O)c1cccc(OCC2COC(c3ccc(Cl)cc3)O2)c1,test_scaffolds
N#CC(NC(=O)Cc1cccc(O)c1)c1ccc(F)cc1F,test_scaffolds
COC(C(=O)NC(C)(C(N)=O)c1cccc(Cl)c1)c1ccccc1,test_scaffolds
COC(=O)CCCC(=O)Nc1nc(-c2ccc(C)cc2C)cs1,test_scaffolds
CC1CC(C(=O)N2CCC(CN3CCCCC3=O)CC2)CC(=O)N1,test_scaffolds
CN(CC(C)(CO)CO)C(=O)c1cc(F)cc2cccnc12,test_scaffolds
COC(C(=O)NC(c1nccc(C)n1)C1CC1)c1ccccc1,test_scaffolds
O=C(NCC(O)c1ccccc1F)Nc1nc2ccccn2n1,test_scaffolds
O=C(NCC(O)c1ccccc1)Nc1nc2ccccn2n1,test_scaffolds
CC1CN(c2ccccc2NC(=O)NC2CCCC2C#N)CC(C)O1,test_scaffolds
CCCCNC(=O)N1CCCCC1c1nc[nH]n1,test_scaffolds
COC(=O)c1cccc(C(=O)OC2CCN(CC(F)F)CC2)c1,test_scaffolds
COc1ccc(C(NC(=O)c2ccc[nH]2)C(F)(F)F)cc1,test_scaffolds
COc1ccc(C(NC(=O)C(O)c2ccccc2)C(F)(F)F)cc1,test_scaffolds
O=C(Nc1ccc(O)cc1F)c1cccc2cn[nH]c12,test_scaffolds
Cc1nccc(NC(=O)CCc2ccncc2)c1Cl,test_scaffolds
Cc1nccc(NC(=O)C(C)(C)c2ccc3c(c2)OCCO3)c1Cl,test_scaffolds
COC(=O)c1[nH]c(C)cc1NC(=O)CNC(=O)Cc1ccc(O)cc1,test_scaffolds
O=C(c1ccc(O)c(Cl)c1)N(Cc1ccncc1)CC1CCCO1,test_scaffolds
CCC1(C(=O)NC2CC2)CCN(C(=O)c2ccccc2)CC1,test_scaffolds
CC(NC(=O)Cc1ccc(S(=O)(=O)C(C)C)cc1)c1cnn(C)c1,test_scaffolds
CC(C)(C)c1ccc2c(c1)CN(C(=O)Cn1ccnn1)CC2,test_scaffolds
COc1cncc(CCC(=O)Nc2ccc3ccn(C)c3c2)c1,test_scaffolds
O=C(Nc1cccc2[nH]cnc12)c1ccc(OCC(F)(F)F)nn1,test_scaffolds
Clc1cnccc1CN(Cc1cccnc1)Cc1ccco1,test_scaffolds
O=C1CCCCN1CSc1nnc2c(Cl)cc(Cl)cn12,test_scaffolds
O=C(NC1C=CC(CO)C1)NC(CC1CCOCC1)c1ccccc1,test_scaffolds
COC(=O)c1ccc(F)c(Cn2cnc3c(cnn3C(C)C)c2=O)c1,test_scaffolds
O=C1C(NCc2cccnc2)CCCN1CCN1CCOCC1,test_scaffolds
Cc1nn(-c2ccccc2)cc1CNC(C)c1cncc(F)c1,test_scaffolds
Cn1cnn(CC(=O)Nc2cc(-c3ccc4c(c3)CCC4)no2)c1=O,test_scaffolds
Cc1[nH]nc(NC(=O)Cn2ncn(C)c2=O)c1-c1cccc(Cl)c1,test_scaffolds
CN(C)C(=O)CC1CCN(C(=O)Nc2ccn(CC(F)F)n2)CC1,test_scaffolds
CC(C)CCn1ccc(NC(=O)N2CCC(CC(=O)N(C)C)CC2)n1,test_scaffolds
O=C(C1CCCC1)N1CC(S(=O)(=O)NCc2ccccn2)C1,test_scaffolds
N#Cc1nccnc1N1CCCC(S(=O)(=O)NC2CCCC2)C1,test_scaffolds
O=S(=O)(NC1CCCC1)C1CN(S(=O)(=O)c2cccnc2)C1,test_scaffolds
Cn1ccc(NC(=O)N2CC(S(=O)(=O)NC3CCCC3)C2)n1,test_scaffolds
Cc1cc(NC(=O)N2CC(S(=O)(=O)NC3CCCC3)C2)nn1C,test_scaffolds
Cc1cc(CN(C)S(=O)(=O)C2CN(C(=O)C3CCCC3)C2)no1,test_scaffolds
CN(Cc1ccccn1)S(=O)(=O)C1CN(C(=O)C2CCCC2)C1,test_scaffolds
O=C(c1ccccn1)N1CC(S(=O)(=O)NC2CCCC2)C1,test_scaffolds
COc1cccc(C(=O)N2CC(S(=O)(=O)NC3CCCC3)C2)n1,test_scaffolds
O=C(C1CCCC1)N1CC(S(=O)(=O)NCc2ncccc2F)C1,test_scaffolds
CC(C)Cn1cc(C(=O)N2CCCC2c2nc3ccccc3[nH]2)cn1,test_scaffolds
Cc1cc(-c2noc(-c3cc(S(N)(=O)=O)c(C)o3)n2)ccc1F,test_scaffolds
NS(=O)(=O)c1cc(-c2nc(Cc3ccc(Cl)cc3)no2)co1,test_scaffolds
NS(=O)(=O)c1ccc(-c2nc(-c3cc(F)c(F)c(F)c3)no2)o1,test_scaffolds
COc1ncc(NCC=Cc2ccco2)cc1C(N)=O,test_scaffolds
CCCn1cc(C(=O)Nc2nc(-c3cc(C(N)=O)co3)cs2)cn1,test_scaffolds
N#Cc1ccc(S(=O)(=O)NC(C#N)C2CC2)c(Cl)c1,test_scaffolds
CCOc1ccc(S(=O)(=O)NCc2ccco2)cn1,test_scaffolds
CCOc1ccc(S(=O)(=O)N(C)Cc2ccco2)cn1,test_scaffolds
CCOc1ccc(S(=O)(=O)N(C)C(C)c2ccco2)cn1,test_scaffolds
Cn1nnc2cc(C(=O)Nc3ccnc4ncnn34)ccc21,test_scaffolds
Cn1cc(Br)c(=O)c(NC(=O)c2ccc3cc[nH]c3c2)c1,test_scaffolds
CC1CCOC1C(=O)Nc1cn(C)cc(Br)c1=O,test_scaffolds
CCC(C)(CO)NC(=O)c1cc(F)cc2cccnc12,test_scaffolds
CC(C)C(NC(=O)CCc1nc[nH]n1)c1ccc(Cl)cc1F,test_scaffolds
N#Cc1nccnc1NC1CCCC2(C1)OCCO2,test_scaffolds
COc1ccc(OC)c(C2CCCN2c2cc(=O)[nH]c(=O)[nH]2)c1,test_scaffolds
COc1cccc(CCNc2cnccc2C(N)=O)c1,test_scaffolds
CN(C)C(=O)c1cc(NCCSc2ccccc2F)ccc1F,test_scaffolds
CCC(NC(=O)c1cc(F)cc2cccnc12)(C(N)=O)C(C)C,test_scaffolds
CC(C)(C#N)CSc1nnnn1CC1CCCO1,test_scaffolds
CN(C)c1ccc(C(=O)Nc2nc(C(N)=O)co2)cn1,test_scaffolds
O=S(=O)(c1ccc2ccccc2c1)N1CCCC1c1ncc[nH]1,test_scaffolds
O=C1CCCC1C1COCCN1S(=O)(=O)c1cccc(F)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CCOCC2C2CCCC2=O)cc1,test_scaffolds
O=C1CCCC1C1COCCN1S(=O)(=O)c1ccccc1F,test_scaffolds
CN1CN(C(=O)NCCN2CCOCC2)CC1=O,test_scaffolds
O=C(NC1CCCC2(C1)OCCO2)c1cc(Cl)ccn1,test_scaffolds
O=C(NC1CN(c2ccccc2)C1=O)c1ccnc(F)c1,test_scaffolds
Cc1ncn(CC(O)c2cc(F)ccc2F)c(=O)c1C,test_scaffolds
Cc1ncn(CC(O)COc2ccc(F)cc2)c(=O)c1C,test_scaffolds
CCOc1ccc(N2CCC(C(=O)NCc3ccccc3)CC2)nn1,test_scaffolds
Cc1n[nH]cc1NS(=O)(=O)c1ccc(C(F)(F)F)nc1,test_scaffolds
N#Cc1c(NCCNC(=O)C2CCCCC2)nc2ccccn12,test_scaffolds
CC(=O)c1ccc(S(C)(=O)=O)c(N(C)CCn2cccn2)c1,test_scaffolds
CC(=O)c1ccc(S(C)(=O)=O)c(N(C)CC2CCC2)c1,test_scaffolds
FC(F)(F)COCCOc1ccc2ncccc2c1,test_scaffolds
Cc1ccc(C(N)=O)cc1OCCOc1cccc(C#N)c1,test_scaffolds
CC(=O)c1ccc(S(C)(=O)=O)c(N2CCC3(CCCC3)CC2)c1,test_scaffolds
O=S(=O)(NCC(O)C1CCCC1)c1ccc(C(F)(F)F)nc1,test_scaffolds
CC1CN(CCc2ccc3c(c2)OCCO3)CC(c2ccccc2)O1,test_scaffolds
O=S(=O)(NC(CO)c1ccco1)c1ccc(C(F)(F)F)nc1,test_scaffolds
O=C(NC1CCOC1)N(c1ccccc1)c1ccccc1,test_scaffolds
Cn1cc(C(CO)NC(=O)N(c2ccccc2)c2ccccc2)cn1,test_scaffolds
CCc1nn(C)cc1CNC(=O)N1CCc2c(cccc2OC)C1,test_scaffolds
Cn1cc(CNC(=O)N2CCC(C(N)=O)CC2)c(-c2ccccc2)n1,test_scaffolds
Cn1cc(CNC(=O)N2CCC(C#N)CC2)c(-c2ccccc2)n1,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)Nc2ccccc2N(C)C)C1,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)Nc2cc(F)cc(OC)c2)C1,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)Nc2cc(C)ccc2Cl)C1,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)Nc2cc(C)cc(F)c2)C1,test_scaffolds
Cn1ncnc1NC(=O)NCc1ncc(-c2ccccc2)[nH]1,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)Nc2cc(F)ccc2OC)C1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)Nc2cncnc2N(C)C)n1,test_scaffolds
CCC1(CNC(=O)Nc2cncnc2N(C)C)CC1,test_scaffolds
O=C(NCCn1ccnn1)Nc1cccc(-c2ccc3c(c2)CCO3)c1,test_scaffolds
Cn1cc(NC(=O)Nc2cc(F)c(OC(C)(C)C)c(F)c2)cn1,test_scaffolds
CC(C)(C)Oc1c(F)cc(NC(=O)N(CCO)C2CC2)cc1F,test_scaffolds
O=C(NCCn1ccnn1)NC1C2CC3CC(C2)CC1C3,test_scaffolds
Cc1ccccc1CNc1ccccc1NC(=O)C1CN(C)CCO1,test_scaffolds
COC(=O)c1ccc(F)c(CNC(=O)c2ccc[nH]2)c1,test_scaffolds
O=C(Nc1nc2c(s1)CCC2)c1cccc(-n2ccnc2)n1,test_scaffolds
Cn1ccc2ccc(NC(=O)c3cccc(-n4ccnc4)n3)cc21,test_scaffolds
O=S1(=O)c2cccc3cccc(c23)N1Cc1nc(C2CC2)n[nH]1,test_scaffolds
O=S(=O)(Cc1nnc(C2CC2)n1C1CC1)c1ccccc1Cl,test_scaffolds
COc1ccc(S(=O)(=O)N=c2[nH]c(C)cs2)c(C)c1F,test_scaffolds
CN(C)C(=O)CN(Cc1nc(-c2cccs2)n[nH]1)c1ccccc1,test_scaffolds
CN(C)c1nccc(CNCC(C)(C)c2ccc3c(c2)OCO3)n1,test_scaffolds
CN1CCOC2CN(c3ccc(Br)cc3C#N)CC21,test_scaffolds
N#Cc1cc(Br)ccc1NCC(O)c1ccncc1,test_scaffolds
CN(C)c1nccc(CNC2CC(=O)N(C)C2c2ccc(F)cc2)n1,test_scaffolds
COc1cc(NC(=O)N(C)C(C)c2ccccc2)ncn1,test_scaffolds
Cc1nc2ccc(Cl)cc2cc1C(=O)NCCCCOC(C)C,test_scaffolds
Cc1ccc(CN(CCO)C(=O)NC(C)c2nc(C)cs2)cc1,test_scaffolds
Cc1[nH]c2ncnc(NC(=O)CC3CCOCC3)c2c1C,test_scaffolds
CCOCCC1(C(=O)N2CCc3cnccc32)CCC1,test_scaffolds
CC1CCC(C(=O)Nc2cccc(-c3ncn(C)n3)c2)O1,test_scaffolds
Cc1cc(C)n(CC(=O)Nc2cccc(-c3ncn(C)n3)c2)n1,test_scaffolds
Cn1cnc(-c2cccc(NC(=O)C3CNC(=O)C3)c2)n1,test_scaffolds
Cn1cc(S(=O)(=O)NCC2(c3ccncc3)CCCCC2)cn1,test_scaffolds
Cc1ncsc1C(=O)Nc1ccc(-c2nnnn2C(C)C)c(F)c1,test_scaffolds
COC(=O)C(NC(=O)Cc1ccon1)c1ccc2ccccc2c1,test_scaffolds
Nc1nccnc1C(=O)Nc1ccn(-c2cccc(C(F)(F)F)c2)n1,test_scaffolds
O=C1CCC(C(=O)Nc2ccn(-c3cccc(C(F)(F)F)c3)n2)N1,test_scaffolds
O=C(Nc1cccc(OCCc2ccccc2)c1)N1CCC(O)C1,test_scaffolds
O=C1CCCN1CCc1nc(Cc2ccccc2)cs1,test_scaffolds
c1ccc(Cc2csc(NC3CCOCC3)n2)cc1,test_scaffolds
O=c1ccn(Cc2nc(Cc3ccccc3)cs2)c(=O)[nH]1,test_scaffolds
CC(=O)NCCc1nc(Cc2ccccc2Br)cs1,test_scaffolds
CC(=O)N(C)CCc1nc(Cc2ccccc2)cs1,test_scaffolds
CC(=O)N(CCc1nc(Cc2ccccc2)cs1)C(C)C,test_scaffolds
C(=Cc1nc2ccccc2o1)c1cn(Cc2cccnc2)nn1,test_scaffolds
Cn1cnnc1SCc1ccc(Br)c2cccnc12,test_scaffolds
COC(=O)C1(NC(=O)Nc2ccc(Br)cc2Cl)CC1,test_scaffolds
O=S(=O)(Nc1cn[nH]c1)c1cc(Cl)cc2c1OCC2,test_scaffolds
Cc1n[nH]cc1NS(=O)(=O)c1cc(Cl)cc2c1OCC2,test_scaffolds
COC(=O)c1ccccc1Cn1nccc1-c1cccnc1,test_scaffolds
COC(=O)c1ccccc1COc1cc(C)n(C)n1,test_scaffolds
CN(C)c1nc(Cn2nnnc2-c2ccccc2F)ns1,test_scaffolds
COc1cc(Br)ccc1CCCn1ncn(C)c1=O,test_scaffolds
Brc1cncc(-c2nccn2CC2CC2)c1,test_scaffolds
CNC(=O)C(Cc1ccccc1)Nc1ccc2c(c1)CCCC(=O)N2,test_scaffolds
N#CCCCNC(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
c1ccc(Cc2nnc(NCc3nnc4ccccn34)s2)cc1,test_scaffolds
COCC(=O)Nc1nc(Cc2ccccc2)cs1,test_scaffolds
COCCC(=O)Nc1nc(Cc2ccccc2)cs1,test_scaffolds
CCOCC(=O)Nc1nc(Cc2ccccc2)cs1,test_scaffolds
CC1(C2CCCN(C(=O)NC3CC3c3ccccc3F)C2)OCCO1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1S(=O)(=O)NCCc1nccn1C,test_scaffolds
Cc1cnc(CNS(=O)(=O)c2c(C)nn(CC(C)C)c2C)s1,test_scaffolds
CC1OCCC1C(=O)Nc1ccc(CN2CCOCC2)c(Cl)c1,test_scaffolds
Cn1cc(Cl)cc1CNC(=O)N1CCCC(C2(C)OCCO2)C1,test_scaffolds
CNC(=O)Cc1ccc(NCc2cn(C)nc2C2CCCCC2)cc1,test_scaffolds
COC(=O)C1(CNC(=O)c2ccnn2C)CCCCC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2cccc(Br)c2)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2ccc(Cl)cc2C)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2ccc(C)cc2Cl)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2cc(F)ccc2F)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2ccc(C)cc2Br)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2cc(Cl)ccc2C)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2ccc(F)cc2C)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2ccc(Br)cc2C)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2cc(Cl)ccc2F)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2ccc(C)c(Br)c2)CC1,test_scaffolds
O=C(NCCCn1ccnn1)Nc1ccc2c(c1)oc1ccccc12,test_scaffolds
COC(=O)C1(NC(=O)Nc2ccc(F)cc2Br)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2ccc(Cl)c(F)c2)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2cc(Br)ccc2C)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2cccc(Br)c2C)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2ccc(C(F)(F)F)cc2Cl)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2cc(Br)ccc2F)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2cc(F)c(F)c(F)c2)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2cccc(CC(F)(F)F)c2)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2cccc(F)c2C)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2cc(C)ccc2Cl)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2cc(F)c(Br)cc2F)CC1,test_scaffolds
C#Cc1cc(F)c(NC(=O)NC2(C(=O)OC)CC2)c(F)c1,test_scaffolds
O=C(c1cc2ccccn2c1)N1CCC(OCC2CCOC2)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2cc(F)c(Br)c(F)c2)CC1,test_scaffolds
CCOCC1CCN(C(=O)Nc2cc(C)ccn2)C1,test_scaffolds
COCCNC(=O)Nc1nc(Cc2ccccc2)cs1,test_scaffolds
CC(C)(CO)NC(=O)Nc1nc(Cc2ccccc2)cs1,test_scaffolds
O=C(NCCO)Nc1nc(Cc2ccccc2)cs1,test_scaffolds
Cc1nc(CNC(=O)Nc2sc(-c3ccccc3)nc2C)no1,test_scaffolds
CC(C)n1nnnc1-c1ccccc1NC(=O)NCc1cnn(C)c1,test_scaffolds
O=C(Nc1ccc(-c2cccc(F)c2)c(F)c1)N1CCOC(CO)C1,test_scaffolds
O=C(Nc1ncn(C2CCCCC2)n1)c1cccc2cn[nH]c12,test_scaffolds
O=C(NC1CCCN(c2cccnc2)C1=O)c1cccc2cc[nH]c12,test_scaffolds
O=C(NC1CCCN(c2cccnc2)C1=O)c1nccc2ccccc12,test_scaffolds
COC(=O)C1CC(NC(=O)c2cccc(F)n2)c2ccccc21,test_scaffolds
Cc1nc(C)c(C(=O)N2CCCC(C3(C)OCCO3)C2)o1,test_scaffolds
CN(CC1CC1)C(=O)NC1CCCN(c2cccnc2)C1=O,test_scaffolds
CC(N(C)C(=O)NC1CCCN(c2cccnc2)C1=O)C1(C)CC1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCc2ccncc2)cc1Cl,test_scaffolds
CN(C)c1cnccc1NC(=O)C1CCCc2sccc21,test_scaffolds
Cc1cc(C)cc(CCC(=O)Nc2c(C)noc2C2CC2)c1,test_scaffolds
CCc1nc(C(=O)Nc2nc(-c3sc(C)nc3C)cs2)co1,test_scaffolds
CC(NC(=O)c1ccc2c(c1)N(C)CC2)c1nnnn1-c1ccccc1,test_scaffolds
CCc1nc(C(=O)NCCc2cccc(C(=O)NC)c2)co1,test_scaffolds
Cc1noc(-c2ccccc2)c1C(=O)N1CCC(C(F)(F)F)CC1,test_scaffolds
NC(=O)N1CCCC(Nc2nc(-c3cccnc3)nc3c2CCC3)C1,test_scaffolds
Cc1cc(C2CCN(c3nccn(C4CC4)c3=O)CC2)[nH]n1,test_scaffolds
OCC1CN(c2nccc(Oc3ccc(F)cc3)n2)C1,test_scaffolds
CCOC(=O)c1coc(NCC(O)c2ccccc2F)n1,test_scaffolds
CCOC(=O)c1cccnc1N1CCN(Cc2c(C)noc2C)CC1,test_scaffolds
Cc1cncc(NCc2ccc(S(=O)(=O)N3CCCC3)cc2)n1,test_scaffolds
Cc1cccc(C(=O)NCCNc2noc(-c3ccccc3)n2)c1,test_scaffolds
O=c1ccccn1CCCCNc1noc(-c2ccccc2)n1,test_scaffolds
CCn1cc(C2CCN(c3cc(OC)nc(COC)n3)CC2)cn1,test_scaffolds
CNc1nc(NCCn2cc(C)cn2)ncc1Br,test_scaffolds
CN(Cc1nccs1)c1nnc(-c2ccccc2Cl)s1,test_scaffolds
Cn1cnc(-c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)n1,test_scaffolds
Cc1occc1C(=O)NCC1(c2ccncc2)CCCCC1,test_scaffolds
COC(=O)C(NC(=O)c1cc(C#N)cn1C)c1cc(C)c(O)c(C)c1,test_scaffolds
Cc1nc2ncc(C(=O)Nc3cc(F)ccc3-n3cccn3)cc2[nH]1,test_scaffolds
CCn1c(SCC(=O)NCc2cn(C)nc2C)nc2ccccc21,test_scaffolds
Cc1noc(C2CC2)c1NC(=O)c1cc(-c2ccc(F)cc2)[nH]n1,test_scaffolds
Cc1ccc(CN2CC(C(=O)N3CC(CO)C3)CC2=O)cc1,test_scaffolds
Cc1cccc(NC(=O)NC2CCCN(C(N)=O)C2)c1,test_scaffolds
CC(=O)c1ccc(NC(=O)NC2CCCN(C(N)=O)C2)cc1,test_scaffolds
CCOc1oc(C(=O)NCC(C)(C)N2CCOCC2)nc1C,test_scaffolds
CN1CCc2nc(C(=O)NC3CCCCC3O)sc2C1,test_scaffolds
Cc1cc(C(C)NC(=O)Nc2ncnc3[nH]c(C)c(C)c23)c(C)o1,test_scaffolds
COC1(C)CC(NC(=O)Nc2ccc(F)cn2)C1(C)C,test_scaffolds
COc1cccnc1NC(=O)NC1CCCOC1,test_scaffolds
N#CCc1ccc(NC(=O)NC(CO)Cc2ccc(O)cc2)cc1,test_scaffolds
CCc1n[nH]c(COC(=O)c2nc(-c3cccc(OC)c3)[nH]c2C)n1,test_scaffolds
N#CC(OC(=O)c1cccc2cn[nH]c12)C1CCOC1,test_scaffolds
Cc1ccccc1C(=O)NCC(=O)OCCc1c(C)n[nH]c1C,test_scaffolds
O=C(Nc1cc2c(=O)[nH]cnc2cc1F)c1cccc(Cl)c1F,test_scaffolds
Cn1nnc2ccc(C(=O)NCCNC(=O)c3ccco3)cc21,test_scaffolds
Cc1ccc(OC2CCN(c3nccnc3C#N)CC2)nc1,test_scaffolds
CC(C)OCCNC(=O)NCc1ccnc2ccccc12,test_scaffolds
CC(C)(CC(N)=O)NC(=O)c1cnc2ccc(F)cc2c1,test_scaffolds
CC(=O)N1CCc2ccccc2C1CC(=O)N1CCN(C)CC1,test_scaffolds
CC(NCC(=O)N(C)C)c1nc(-c2ccc(F)c(Cl)c2)cs1,test_scaffolds
Cc1cnc(CNC(C)c2nc(C3CCCC3)no2)o1,test_scaffolds
O=C(c1ccc(=O)[nH]c1)N1CCC(Oc2ccccn2)CC1,test_scaffolds
O=C(CSc1ccc(F)cc1)N1CCC(Oc2ccccn2)CC1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCC(Oc2ccccn2)CC1,test_scaffolds
O=C(COc1ccc(Cl)cc1)N(Cc1ccco1)C1CCOCC1,test_scaffolds
COc1ccccc1NC(=O)N(Cc1cnc2ccccn12)C1CC1,test_scaffolds
O=C(Nc1ccccc1F)N(Cc1cnc2ccccn12)C1CC1,test_scaffolds
CCOc1ccccc1NC(=O)N(CC)Cc1cnc2ccccn12,test_scaffolds
Cn1nc(-c2ccccc2NS(=O)(=O)c2ccccc2)ccc1=O,test_scaffolds
Cc1ccccc1CC(=O)NCCn1nc(-n2cncn2)ccc1=O,test_scaffolds
O=C(Nc1cc(-n2cncn2)ncn1)c1cc(Cl)ccc1Cl,test_scaffolds
COc1ccccc1C(=O)Nc1cc(-n2cncn2)ncn1,test_scaffolds
O=C(CCc1ccccc1)Nc1cc(-n2cncn2)ncn1,test_scaffolds
O=C(Nc1cc(-n2cncn2)ncn1)c1cc2ccccc2o1,test_scaffolds
Cc1ccccc1CC(=O)Nc1cc(-n2cncn2)ncn1,test_scaffolds
O=C(Cn1cncn1)Nc1cc(-n2ccc3ccccc32)ncn1,test_scaffolds
O=C(C1CCC1)N1CCC(S(=O)(=O)c2ccccc2)C1,test_scaffolds
O=C(C1COc2ccccc2O1)N1Cc2cncnc2C1,test_scaffolds
O=S(=O)(c1cccs1)N1Cc2cncnc2C1,test_scaffolds
CCc1ccc(S(=O)(=O)N2Cc3cncnc3C2)s1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)c2cnoc2C)cc1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(CC(=O)N(C)C)cc1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)NCCC(O)c1ccccc1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(CC(=O)NCC(F)(F)F)cc1,test_scaffolds
Cc1cc(CNS(=O)(=O)c2cn(C)cn2)c(C)o1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)NCC(O)(c1ccccc1)C1CC1,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2cccs2)CC1,test_scaffolds
COCCN(Cc1ccoc1)S(=O)(=O)c1cn(C)cn1,test_scaffolds
Cc1nsc(C(=O)N2CCc3ccccc3C2)n1,test_scaffolds
Cc1nsc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1,test_scaffolds
COc1ccccc1CCNC(=O)c1nc(C)ns1,test_scaffolds
COc1cccc(CCNC(=O)c2nc(C)ns2)c1,test_scaffolds
O=C(NCCn1ccc(-c2ccncc2)n1)c1ccco1,test_scaffolds
O=C(NCCNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1,test_scaffolds
COC(=O)C1CC(=O)N(C(c2ccccc2)c2ccccc2)C1,test_scaffolds
Fc1ccc(NCc2ccco2)cc1Br,test_scaffolds
COC(=O)c1ccccc1CN1CCN(C(C)=O)CC1,test_scaffolds
CN(C)C(=O)N1CCN(Cc2ccncc2)CC2(CNC(=O)C2)C1,test_scaffolds
CC(C)C(=O)N1CCN(Cc2ccncc2)CC2(CC(=O)N(C)C2)C1,test_scaffolds
COCCn1c(C(=O)NCCO)cc2c1c1ccccc1n2C,test_scaffolds
COCCCNC(=O)c1cc2c(c3ccccc3n2C)n1C,test_scaffolds
CCOCCCNC(=O)c1cc2c(c3ccccc3n2C)n1C,test_scaffolds
COCCCNC(=O)c1cc2c(c3ccccc3n2C)n1C(C)C,test_scaffolds
CCOCCCNC(=O)c1cc2c(c3ccccc3n2C)n1C(C)C,test_scaffolds
Cn1c2ccccc2c2c1cc(C(=O)NCCO)n2-c1ncccn1,test_scaffolds
Cn1c2ccccc2c2c1cc(C(=O)NCCC#N)n2-c1ncccn1,test_scaffolds
COCCn1c(C(=O)NCCO)cc2c1c1ccccc1n2C(C)C,test_scaffolds
COCCCNC(=O)c1cc2c(c3ccccc3n2C(C)C)n1C,test_scaffolds
CCOCCCNC(=O)c1cc2c(c3ccccc3n2C(C)C)n1C,test_scaffolds
O=C(NCCO)c1ccnn1-c1ccc2ccc(-c3cccnc3)cn12,test_scaffolds
Cc1cnc(CNC(=O)c2ccn(-c3ccc4ccccn34)n2)cn1,test_scaffolds
CC(C)N1CCN(C(=O)c2ccn(-c3ccc4ccccn34)n2)CC1,test_scaffolds
O=C(NCCO)c1ccn(-c2ccc3ccc(-c4ccncc4)cn23)n1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCN2CC(Oc3cncnc3)CC2C1,test_scaffolds
Fc1cnc(N2CCN3CC(OCc4ccccn4)CC3C2)nc1,test_scaffolds
O=C(C1COCC2CN(Cc3cccs3)CC21)N1CCOCC1,test_scaffolds
O=C(NCc1ccco1)C1COCC2CN(c3ncccn3)CC21,test_scaffolds
O=C(NCc1ccco1)C1COCC2CN(c3ncc(F)cn3)CC21,test_scaffolds
COc1ncccc1CN1CCC2OCCC2(C(=O)NCC2CC2)C1,test_scaffolds
COc1ncccc1CN1CCC2OCCC2(C(=O)N(C)C)C1,test_scaffolds
COCCNC(=O)C12CCOC1CCN(Cc1cccnc1OC)C2,test_scaffolds
Cc1noc(C23CCOC2CCN(C(=O)c2cc(C)[nH]c2C)C3)n1,test_scaffolds
CNC(=O)C12CCOC1CCN(Cc1cccnc1OC)C2,test_scaffolds
Cn1cc(CN2CC3OCCC3C(C(=O)NCC3CC3)C2)cn1,test_scaffolds
O=C(C1CN(Cc2nccs2)CC2OCCC21)N1CCOCC1,test_scaffolds
Cn1cc(CN2CC3OCCC3C(C(=O)NCc3ccco3)C2)cn1,test_scaffolds
CS(=O)(=O)N1CC(C(=O)NCc2cccnc2)CC2OCCC21,test_scaffolds
O=C(NCc1cccs1)C1CC2OCCC2N(Cc2ccoc2)C1,test_scaffolds
COCC12CCCOC1CCN(C(=O)c1ccoc1C)C2,test_scaffolds
COCC12CCCOC1CCN(C(=O)c1ccc(C)nc1)C2,test_scaffolds
COCC12CCCOC1CCN(C(=O)Cc1ccsc1)C2,test_scaffolds
COCC12CCCOC1CCN(C(=O)COc1ccccc1)C2,test_scaffolds
COCC12CCCOC1CCN(C(=O)c1ccc3ccccc3c1)C2,test_scaffolds
COCC12CCCOC1CCN(C(=O)c1cccnc1OC)C2,test_scaffolds
COCC12CCCOC1CCN(C(=O)COc1ccc(C)cc1)C2,test_scaffolds
COCC12CCCOC1CCN(C(=O)COc1ccc(F)cc1)C2,test_scaffolds
COCC12CCCOC1CCN(C(=O)COc1ccccc1OC)C2,test_scaffolds
CCOCC12CCCOC1CCN(C(=O)Cc1ccsc1)C2,test_scaffolds
CCOCC12CCCOC1CCN(C(=O)COc1ccccc1)C2,test_scaffolds
CCOCC12CCCOC1CCN(C(=O)c1cccnc1OC)C2,test_scaffolds
C=CCOCC12CCCOC1CCN(C(=O)c1ccoc1)C2,test_scaffolds
C=CCOCC12CCCOC1CCN(C(=O)c1ccc(C)nc1)C2,test_scaffolds
C=CCOCC12CCCOC1CCN(C(=O)c1cc(C)oc1C)C2,test_scaffolds
C=CCOCC12CCCOC1CCN(C(=O)Cc1ccsc1)C2,test_scaffolds
C=CCOCC12CCCOC1CCN(C(=O)COc1ccccc1)C2,test_scaffolds
C=CCOCC12CCCOC1CCN(C(=O)c1cccnc1OC)C2,test_scaffolds
Cc1ccc(N2CCC3OCCCC3(COCC3CC3)C2)nn1,test_scaffolds
O=C(c1ccnnc1)N1CCC2OCCCC2(COCC2CC2)C1,test_scaffolds
Cc1cccc(C(=O)N2CCC3OCCCC3(COCC3CC3)C2)n1,test_scaffolds
O=C(C1CC=CCC1)N1CCC2OCCCC2(COCC2CC2)C1,test_scaffolds
COCC(=O)N1CCC2OCCCC2(COCc2cccc(C)n2)C1,test_scaffolds
CC(=O)N1CCC2OCCCC2(COCc2ccccn2)C1,test_scaffolds
CS(=O)(=O)N1CCC2OCCCC2(COCc2ccccn2)C1,test_scaffolds
CC(C)OCC12CCCOC1CCN(C(=O)c1ccoc1)C2,test_scaffolds
CC(C)OCC12CCCOC1CCN(C(=O)Cc1ccsc1)C2,test_scaffolds
c1csc(CN2CC3CCCOC3C(N3CCOCC3)C2)c1,test_scaffolds
O=C(c1cscn1)N1CC2CCCOC2C(N2CCOCC2)C1,test_scaffolds
O=C(c1ccccc1)N1CC2CCCOC2C(N2CCOCC2)C1,test_scaffolds
O=C(CC1CC1)NC1CN(Cc2nccs2)CC2CCCOC21,test_scaffolds
CS(=O)(=O)N1CC2CCCOC2C(NC(=O)c2cnccn2)C1,test_scaffolds
CN(Cc1cncnc1)C1CN(c2ncccn2)CC2CCCOC21,test_scaffolds
Cc1noc(C2COCC3CN(C(=O)Cc4cccc(F)c4)CC32)n1,test_scaffolds
Cc1noc(C2COCC3CN(C(=O)Cc4ccc(F)cc4)CC32)n1,test_scaffolds
Cc1noc(C2COCC3CN(C(=O)Cc4ccccc4F)CC32)n1,test_scaffolds
CNC(=O)C1CCC2C(CCN2Cc2cnn(C)c2)O1,test_scaffolds
Cc1nnc(C2CCC3C(CCN3S(=O)(=O)C3CC3)O2)o1,test_scaffolds
Cc1ccc(N2CC(OCc3csc(C)n3)C3OCCCC32)nn1,test_scaffolds
Cc1ccc(N2CCC3CC(C(=O)NC4CC4)OC3C2)nn1,test_scaffolds
CS(=O)(=O)N1CCC2CC(C(=O)NCc3ccccn3)OC2C1,test_scaffolds
COCCNC(=O)C1CCC2C(CCN2Cc2cnn(C)c2)O1,test_scaffolds
COCCNC(=O)C1CN(c2nnc(C)s2)CC2OCCC21,test_scaffolds
COCCNC(=O)C1CC2OCCC2N(Cc2ccoc2)C1,test_scaffolds
Cc1noc(C2CC3OCCC3N(Cc3nccs3)C2)n1,test_scaffolds
Cc1cc(CN2CC(C(=O)NCc3ccco3)CC3OCCC32)no1,test_scaffolds
O=C(Nc1cnccn1)C1CC2OCCC2N(Cc2ccncc2)C1,test_scaffolds
Cc1cccc(CN2CC(c3nnc(C)o3)CC3OCCC32)n1,test_scaffolds
CCOC1CCC2C1OCCN2C(=O)c1ccc2ccccc2c1,test_scaffolds
CCOC1CCC2C1OCCN2S(=O)(=O)c1c(C)nn(C)c1C,test_scaffolds
C=CCOC1CCC2C1OCCN2Cc1cnn(C)c1,test_scaffolds
C=CCOC1CCC2C1OCCN2Cc1scnc1C,test_scaffolds
C=CCOC1CCC2C1OCCN2C(=O)CC1=CCCCC1,test_scaffolds
C=CCOC1CCC2C1OCCN2C(=O)CCOc1ccccc1,test_scaffolds
C=CCOC1CCC2C1OCCN2C(=O)c1sccc1OCC,test_scaffolds
O=C(c1ccnnc1)N1CCOC2C(OCc3cccnc3)CCC21,test_scaffolds
COc1ccc(CN2CCOC3C(OC)CCC32)cc1,test_scaffolds
COC1CCC2C1OCCN2C(=O)c1cccn1C,test_scaffolds
COC1CCC2C1OCCN2Cc1cccc(F)c1,test_scaffolds
COC1CCC2C1OCCN2Cc1ccccc1C,test_scaffolds
COc1cc(CN2CCOC3C(OC)CCC32)cc(OC)c1,test_scaffolds
COC1CCC2C1OCCN2S(=O)(=O)c1c(C)nn(C)c1C,test_scaffolds
CCOC1CCC2C1OCCN2Cc1ccc(OC)cc1,test_scaffolds
CCOC1CCC2C1OCCN2Cc1cccc(OC)c1,test_scaffolds
CCOC1CCC2C1OCCN2Cc1scnc1C,test_scaffolds
CCOC1CCC2C1OCCN2C(=O)CC1=CCCCC1,test_scaffolds
Cc1ncsc1CN1CCOC2C(OCC(C)C)CCC21,test_scaffolds
CC(C)COC1CCC2C1OCCN2S(=O)(=O)C1CC1,test_scaffolds
C=CCOC1CCC2C1OCCN2C(=O)c1cccn1C,test_scaffolds
CN(C)C(=O)COC1CCC2C1OCCN2Cc1cnn(C)c1,test_scaffolds
CN(C)C(=O)COC1CCC2C1OCCN2Cc1ccccc1,test_scaffolds
COc1ccc(CN2CCOC3C(OCC(=O)N(C)C)CCC32)cc1,test_scaffolds
CN(C)C(=O)COC1CCC2C1OCCN2Cc1cccc(F)c1,test_scaffolds
Cc1ccccc1CN1CCOC2C(OCC(=O)N(C)C)CCC21,test_scaffolds
COc1cccc(CN2CCOC3C(OCC(=O)N(C)C)CCC32)c1,test_scaffolds
Cc1ncsc1CN1CCOC2C(OCC(=O)N(C)C)CCC21,test_scaffolds
COc1ccccc1CN1CCOC2C(OCC(=O)N(C)C)CCC21,test_scaffolds
Cn1cnc(S(=O)(=O)N2CCOC3C(OCC4CC4)CCC32)c1,test_scaffolds
c1cncc(CN2CCOC3C(OCC4CCCC4)CCC32)c1,test_scaffolds
c1ccc(CN2CCOC3C(OCC4CCOCC4)CCC32)cc1,test_scaffolds
Cc1ccc(CN2CCOC3C(OCC4CCOCC4)CCC32)cc1,test_scaffolds
Fc1ccc(CN2CCOC3C(OCC4CCOCC4)CCC32)cc1,test_scaffolds
c1ccc(CN2CCOC3C(OCC4CCOCC4)CCC32)nc1,test_scaffolds
Cc1cccc(CN2CCOC3C(OCC4CCOCC4)CCC32)n1,test_scaffolds
C1CC(N2CCOC3C(OCC4CCOCC4)CCC32)C1,test_scaffolds
Cc1cc(CN2CCOC3C(OCC(=O)N4CCCC4)CCC32)no1,test_scaffolds
Cn1cc(CN2CCOC3C(Oc4cccnc4)CCC32)cn1,test_scaffolds
c1cncc(CN2CCOC3C(Oc4cccnc4)CCC32)c1,test_scaffolds
c1ccc(CCN2CCOC3C(OCc4cccnc4)CCC32)cc1,test_scaffolds
Cc1cc(CN2CCOC3C(OCc4cccnc4)CCC32)no1,test_scaffolds
Cc1cccc(COC2CCC3C2OCCN3Cc2cc(C)on2)n1,test_scaffolds
O=C(c1cccs1)N1CCOC2C(OCc3ccccn3)CCC21,test_scaffolds
Cc1cc(CN2CCOC3C(OCc4ccccn4)CCC32)no1,test_scaffolds
O=C(c1ccoc1)N1CCOC2C(OCCCn3cccn3)CCC21,test_scaffolds
O=C(N1CCCC1)N1CCOC2C(Oc3ccccn3)CCC21,test_scaffolds
Fc1cccnc1OC1CCC2C1OCCN2Cc1nccs1,test_scaffolds
O=C(CC1CC1)N1CCOC2C(Oc3ncccc3F)CCC21,test_scaffolds
COC1CCC2C1OCCN2Cc1ccc(F)cc1,test_scaffolds
COC1CCC2C1OCCN2C(=O)c1ccc2ccccc2c1,test_scaffolds
COC1CCC2C1OCCN2Cc1ccccc1F,test_scaffolds
COC1CCC2C1OCCN2Cc1ccc(F)c(F)c1,test_scaffolds
COC1CCC2C1OCCN2C(=O)CCOc1ccccc1,test_scaffolds
C=CCOC1CCC2C1OCCN2C(=O)c1cc(C)oc1C,test_scaffolds
O=C(C1CC=CC1)N1CCOC2C(Oc3cccnc3)CCC21,test_scaffolds
Cn1cc(CN2CCOC3C(OCc4ccncc4)CCC32)cn1,test_scaffolds
O=C(c1ccncc1)N1CCOC2C(OCc3ccncc3)CCC21,test_scaffolds
O=S(=O)(C1CC1)N1CCOC2C(Oc3ccccn3)CCC21,test_scaffolds
O=S(=O)(C1CC1)N1CCOC2C(Oc3ncccc3F)CCC21,test_scaffolds
COC1CN(S(=O)(=O)c2cn(C)cn2)C2CCCOC12,test_scaffolds
CCOC1CN(S(=O)(=O)c2cn(C)cn2)C2CCCOC12,test_scaffolds
CCOC1CN(S(=O)(=O)c2cccnc2)C2CCCOC12,test_scaffolds
C=CCOC1CN(S(=O)(=O)c2cn(C)cn2)C2CCCOC12,test_scaffolds
C=CCOC1CN(S(=O)(=O)c2cccnc2)C2CCCOC12,test_scaffolds
Cc1ccoc1C(=O)N1CC(OCC2CC2)C2OCCCC21,test_scaffolds
O=C(c1ccnnc1)N1CC(OCC2CCOCC2)C2OCCCC21,test_scaffolds
Cc1cc(CN2CC(OCC3CCOCC3)C3OCCCC32)no1,test_scaffolds
Cc1cc(CN2CC(OCC(=O)N3CCCC3)C3OCCCC32)no1,test_scaffolds
c1cncc(OC2CN(Cc3ccco3)C3CCCOC23)c1,test_scaffolds
Cc1ccc(CN2CC(Oc3cccnc3)C3OCCCC32)o1,test_scaffolds
O=C(Cc1ccccn1)N1CC(Oc2cccnc2)C2OCCCC21,test_scaffolds
Cc1cc(C(=O)N2CC(Oc3cccnc3)C3OCCCC32)no1,test_scaffolds
Cc1noc(C)c1CN1CC(OCc2cccnc2)C2OCCCC21,test_scaffolds
Cc1nc(COC2CN(Cc3cnn(C)c3)C3CCCOC23)cs1,test_scaffolds
Cc1oncc1C(=O)N1CC(OCc2ccncc2)C2OCCCC21,test_scaffolds
Cc1nc(CN2CC(OCc3ccccn3)C3OCCCC32)cs1,test_scaffolds
O=C(c1ccsc1)N1CC(OCc2ccccn2)C2OCCCC21,test_scaffolds
Cn1cccc1C(=O)N1CC(OCc2ccccn2)C2OCCCC21,test_scaffolds
Cc1cnc(C(=O)N2CC(Oc3ccccn3)C3OCCCC32)cn1,test_scaffolds
O=C(c1cnccn1)N1CC(Oc2ccccn2)C2OCCCC21,test_scaffolds
Cc1ccsc1C(=O)N1CC(Oc2ccccn2)C2OCCCC21,test_scaffolds
O=C(Cc1ccsc1)N1CC(Oc2ccccn2)C2OCCCC21,test_scaffolds
Cc1ncsc1CN1CCC2CC(C(=O)NCC3CC3)OC2C1,test_scaffolds
Cc1nnc(N2CCC3CC(C(=O)N(C)C)OC3C2)s1,test_scaffolds
COCCNC(=O)C1CC2CCN(c3nncs3)CC2O1,test_scaffolds
CS(=O)(=O)N1CCC2CC(C(=O)NCC3CCOCC3)OC2C1,test_scaffolds
CNC(=O)C1CC2CCN(c3nnc(C)s3)CC2O1,test_scaffolds
Cc1ccc(N2CCC3CC(C(=O)N4CCN(C)CC4)OC3C2)nn1,test_scaffolds
COCCNC(=O)C1CC2CCN(c3ccncn3)CC2O1,test_scaffolds
COc1cc(N2CCC3OCCC(C(=O)NC4CCC4)C3C2)ncn1,test_scaffolds
CC(=O)N1CCC2OCCC(C(=O)Nc3cccnc3)C2C1,test_scaffolds
CS(=O)(=O)N1CCC2OCCC(C(=O)Nc3cccnc3)C2C1,test_scaffolds
CC(=O)N1CCC2OCCC(C(=O)Nc3cccnc3C)C2C1,test_scaffolds
Cc1ccc(N2CCC3OCCC(C(=O)N4CCCC4)C3C2)nn1,test_scaffolds
Cc1noc(C2CC3CN(C(=O)Cc4ccccn4)CCC3O2)n1,test_scaffolds
COc1ncccc1C(=O)N1CCC2OC(c3nc(C)no3)CC2C1,test_scaffolds
COC1C2CCC1N(C(=O)c1cn(C)c3ccccc13)CCO2,test_scaffolds
COC1C2CCC1N(CCOCc1ccccc1)CCO2,test_scaffolds
COC1C2CCC1N(C(=O)COc1ccccc1C)CCO2,test_scaffolds
COC1C2CCC1N(C(=O)c1sc3ccccc3c1C)CCO2,test_scaffolds
CCOC1C2CCC1N(C(=O)COc1ccccc1)CCO2,test_scaffolds
CCOC1C2CCC1N(C(=O)c1cn(C)c3ccccc13)CCO2,test_scaffolds
CCOC1C2CCC1N(CCOCc1ccccc1)CCO2,test_scaffolds
CCOC1C2CCC1N(C(=O)c1cccc3ccccc13)CCO2,test_scaffolds
C=CCOC1C2CCC1N(C(=O)c1cn(C)c3ccccc13)CCO2,test_scaffolds
C=CCOC1C2CCC1N(C(=O)c1cc3ccccc3s1)CCO2,test_scaffolds
O=C(Cc1ccsc1)N1CCOC2CCC1C2OCC1CC1,test_scaffolds
COCCN1CCOC2CCC1C2OCC1CC1,test_scaffolds
CCOCC(=O)N1CCOC2CCC1C2OCC1CC1,test_scaffolds
CN(C)C(=O)N1CCOC2CCC1C2OCC1CC1,test_scaffolds
c1cncc(COC2C3CCC2N(C2CCOCC2)CCO3)c1,test_scaffolds
O=C(c1cccnc1)N1CCOC2CCC1C2OCc1ccncc1,test_scaffolds
Cn1cc(CN2CCOC3CCC2C3Oc2ncccc2F)cn1,test_scaffolds
Cc1cc(C(=O)N2CCOC3CCC2C3Oc2ncccc2F)no1,test_scaffolds
Cc1nc(COCC2OCCc3cn(CC4CC4)nc32)cs1,test_scaffolds
COCCn1cc2c(n1)C(CNC(=O)N1CCCC1)OCC2,test_scaffolds
COCCn1cc2c(n1)C(CNC(=O)c1cc(C)[nH]c1C)OCC2,test_scaffolds
O=C(NCC1OCCc2cn(CC3CC3)nc21)c1ccsc1,test_scaffolds
O=C(NCC1OCCc2cn(CC3CC3)nc21)N1CCCC1,test_scaffolds
Cn1ncc2c1C(COCC1CC1)N(Cc1ccsc1)CC2,test_scaffolds
Cn1ncc2c1C(COCC1CC1)N(C(=O)c1ccncn1)CC2,test_scaffolds
CCn1ncc2c1C(COCC1CC1)N(C(=O)c1cc(C)on1)CC2,test_scaffolds
COCC1CN(C(=O)Cc2ccc3c(c2)OCO3)Cc2c1cnn2C,test_scaffolds
CCn1ncc2c1CN(C(=O)c1cscn1)CC2COC,test_scaffolds
COCC1CN(CCOc2ccc(Cl)cc2)Cc2cn(C)nc21,test_scaffolds
CCn1nc(C)cc1C(=O)N1Cc2cn(C)nc2C(COC)C1,test_scaffolds
CCOCC1CN(CCOc2ccc(Cl)cc2)Cc2cn(C)nc21,test_scaffolds
CCn1ncc2c1C(COC)CN(C(=O)c1cscn1)C2,test_scaffolds
CCOCC1CN(Cc2ccccc2OC)Cc2nn(CC)cc21,test_scaffolds
CCn1cc2c(n1)CN(C(=O)c1ccco1)CC2COCC1CC1,test_scaffolds
CCn1cc2c(n1)CN(C(=O)CC1C=CCC1)CC2COCC1CC1,test_scaffolds
Cc1cc(C(=O)N2CCc3c(nnn3C)C2COCC2CC2)no1,test_scaffolds
COCC1c2nnn(CC3CC3)c2CCN1C(=O)c1ccc(F)cc1,test_scaffolds
COCC1c2nnn(CC3CC3)c2CCN1C(=O)c1cccc(F)c1,test_scaffolds
COCC1c2nnn(CC3CC3)c2CCN1C(=O)c1ccccc1,test_scaffolds
COCC1c2nnn(CC3CC3)c2CCN1C(=O)c1ccccc1F,test_scaffolds
CC(=O)N1CCc2c(nnn2CC2CC2)C1COCC1CC1,test_scaffolds
CS(=O)(=O)N1CCc2c(nnn2CC2CC2)C1COCC1CC1,test_scaffolds
CCOCC1CN(Cc2nccs2)Cc2nnn(C)c21,test_scaffolds
CCn1nnc2c1C(COC)CN(C(=O)c1cnc(C)cn1)C2,test_scaffolds
CCn1nnc2c1C(COCC1CC1)CN(C(=O)c1ccnnc1)C2,test_scaffolds
COCC1CN(Cc2ccc(C)s2)Cc2nnn(CC3CC3)c21,test_scaffolds
COCC1CN(C(=O)c2ccc(C)cc2)Cc2nnn(CC3CC3)c21,test_scaffolds
COCC1CN(C(=O)c2ccc(F)cc2)Cc2nnn(CC3CC3)c21,test_scaffolds
COCC1CN(C(=O)c2ccccc2)Cc2nnn(CC3CC3)c21,test_scaffolds
COCC1CN(C(=O)c2cccc(C)c2)Cc2nnn(CC3CC3)c21,test_scaffolds
Cc1ccc(N2CCC(O)C2Cc2ccccc2)nn1,test_scaffolds
CC1CC2CN(C(=O)c3ccc4ncccc4c3)CC2O1,test_scaffolds
CC1CC2CN(C(=O)c3cn(C)c4ccccc34)CC2O1,test_scaffolds
COc1ccc(C(=O)N2CC3CC(C)OC3C2)cc1F,test_scaffolds
Cc1cc(F)c(F)cc1C(=O)N1CC2CC(C)OC2C1,test_scaffolds
CC1CC2CN(C(=O)c3ccc(F)c(Cl)c3)CC2O1,test_scaffolds
COc1ccc(Cl)c(C(=O)N2CC3CC(C)OC3C2)c1,test_scaffolds
COc1ccc(C(=O)N2CC3CC(C)OC3C2)cc1Cl,test_scaffolds
CC1CC2CN(C(=O)c3ccc4c(c3)OCCCO4)CC2O1,test_scaffolds
Cc1noc(C2CC3CN(C(=O)c4cccs4)CC3O2)n1,test_scaffolds
Cc1nc(CN2CC3CC(c4nnc(C5CC5)o4)OC3C2)cs1,test_scaffolds
Fc1cnc(N2CC3CC(c4nnc(C5CC5)o4)OC3C2)nc1,test_scaffolds
O=C(c1ccsc1)N1CC2CC(c3nnc(C4CC4)o3)OC2C1,test_scaffolds
Cc1cc(C(=O)N2CC3CC(c4nnc(C5CC5)o4)OC3C2)c(C)[nH]1,test_scaffolds
O=C(C1CCOCC1)N1CC2CC(c3nc(C4CC4)cs3)OC2C1,test_scaffolds
Cc1nc(C2CC3CN(C(=O)c4cccs4)CC3O2)no1,test_scaffolds
Cc1nc(C2CC3CN(C(=O)c4sccc4C)CC3O2)no1,test_scaffolds
CC1CC2CN(C(=O)Cc3cccs3)CCC2O1,test_scaffolds
CC1CC2CN(C(=O)c3cn(C)c4ccccc34)CCC2O1,test_scaffolds
Cc1csc(C2CC3CN(C(=O)c4cc(C)on4)CCC3O2)n1,test_scaffolds
Cc1cccc(C(=O)N2CCC3CC(C)OC3C2)n1,test_scaffolds
Cc1ccc(C(=O)N2CCC3CC(c4nccs4)OC3C2)cn1,test_scaffolds
O=C(CC1=CCCCC1)N1CCC2CC(c3nccs3)OC2C1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CCC2CC(c3nccs3)OC2C1,test_scaffolds
Cc1csc(C2CC3CCN(C(=O)c4ccnnc4)CC3O2)n1,test_scaffolds
Cc1nc(C2CC3CCN(C(=O)c4ccnnc4)CC3O2)sc1C,test_scaffolds
c1csc(CN2CCC3CC(c4ccncn4)OC3C2)c1,test_scaffolds
Cc1ccsc1CN1CCC2CC(c3ccncn3)OC2C1,test_scaffolds
Cc1nccc(C2CC3CCN(Cc4cccs4)CC3O2)n1,test_scaffolds
Cc1nccc(C2CC3CCN(Cc4sccc4C)CC3O2)n1,test_scaffolds
Cc1nc(C2CC3CCN(Cc4nccs4)CC3O2)no1,test_scaffolds
Cc1csc(CN2CCC3CC(c4noc(C)n4)OC3C2)n1,test_scaffolds
Cc1n[nH]c(C2CC3CCN(C(=O)c4ccsc4)CC3O2)n1,test_scaffolds
Cc1nc(C2CC3CCN(C(=O)c4ccc(C)o4)CC3O2)n[nH]1,test_scaffolds
O=C(c1ccco1)N1CCC2CC(c3nccs3)OC2C1,test_scaffolds
COc1ncccc1C(=O)N1CCC2CC(c3nccs3)OC2C1,test_scaffolds
Cc1cc(C(=O)N2CCC3CC(c4nnc(C5CC5)o4)OC3C2)no1,test_scaffolds
Cc1nc(C2CC3CCN(C(=O)c4cccn4C)CC3O2)sc1C,test_scaffolds
Cc1nccc(C2CC3CCN(Cc4ccc(C)s4)CC3O2)n1,test_scaffolds
Cc1nc(C2CC3CCN(C(=O)c4ccoc4)CC3O2)no1,test_scaffolds
Cc1nc(C2CC3CCN(C(=O)c4ccoc4C)CC3O2)no1,test_scaffolds
Cc1nc(C2CC3CCN(C(=O)Cc4ccsc4)CC3O2)no1,test_scaffolds
O=C(c1cscn1)N1CCC2(C1)CN(C(=O)c1ccco1)C2,test_scaffolds
Cc1ccc(C(=O)N2CC3(CCN(C(=O)c4cscn4)C3)C2)o1,test_scaffolds
O=C(c1ccoc1)N1CCC2(CC1)CCN(C(=O)c1cccnc1)C2,test_scaffolds
O=C(c1cccnc1)N1CCC2(CCN(S(=O)(=O)C3CC3)CC2)C1,test_scaffolds
O=C(c1cccnc1)N1CCC2(CC1)CCN(c1ncccn1)C2,test_scaffolds
O=C(c1ccccn1)N1CCC2(CCNC2=O)CC1,test_scaffolds
Cc1cccc(C(=O)N2CCC3(CCN(C)C3=O)CC2)n1,test_scaffolds
CN1CCC2(CCN(C(=O)c3ccccn3)CC2)C1=O,test_scaffolds
CN1CCC2(CCN(S(=O)(=O)C3CC3)CC2)C1=O,test_scaffolds
CCN1CCC2(CCN(C(=O)c3cccc(C)n3)CC2)C1=O,test_scaffolds
CCN1CCC2(CCN(C(=O)c3ccccn3)CC2)C1=O,test_scaffolds
CCN1CCC2(CCN(S(=O)(=O)C3CC3)CC2)C1=O,test_scaffolds
COCCN1CCC2(CCN(C(=O)c3cccc(C)n3)CC2)C1=O,test_scaffolds
COCCN1CCC2(CCN(C(=O)c3ccccn3)CC2)C1=O,test_scaffolds
COCCN1CCC2(CCN(S(=O)(=O)C3CC3)CC2)C1=O,test_scaffolds
C=CCN1CCC2(CCN(C(=O)c3cccc(C)n3)CC2)C1=O,test_scaffolds
C=CCN1CCC2(CCN(C(=O)c3ccccn3)CC2)C1=O,test_scaffolds
C=CCN1CCC2(CCN(S(=O)(=O)C3CC3)CC2)C1=O,test_scaffolds
CN(C)C(=O)CN1CCC2(CCN(C(=O)c3ccccn3)CC2)C1=O,test_scaffolds
CN(C)C(=O)CN1CCC2(CCN(S(=O)(=O)C3CC3)CC2)C1=O,test_scaffolds
c1cnc(N2CCCC3(CCN(c4ncccn4)C3)C2)nc1,test_scaffolds
COCC(=O)N1CCC2(CC1)CCN(C(=O)c1cccs1)CC2,test_scaffolds
CS(=O)(=O)N1CCC2(CCN(C(=O)c3cccs3)CC2)CC1,test_scaffolds
CN(C)C(=O)N1CCC2(CCN(C(=O)c3cccs3)CC2)CC1,test_scaffolds
COCC(=O)N1CCC2(CC1)CCN(c1ccc(C)nn1)CC2,test_scaffolds
Cc1ccc(N2CCC3(CC2)CCN(S(C)(=O)=O)CC3)nn1,test_scaffolds
CCS(=O)(=O)N1CCC2(CCN(c3ccc(C)nn3)CC2)CC1,test_scaffolds
Cc1ccc(N2CCC3(CCN(C(=O)N(C)C)CC3)CC2)nn1,test_scaffolds
N#Cc1cccc(NC2COC3(CCN(Cc4nccs4)C3)C2)n1,test_scaffolds
c1cnc(NC2COC3(CCN(Cc4nccs4)C3)C2)nc1,test_scaffolds
O=C(c1ccnnc1)N1CCCC2(CC(Nc3ncccn3)CO2)C1,test_scaffolds
O=C(c1ccccn1)N1CCCC2(CC(Nc3ncccn3)CO2)C1,test_scaffolds
Cc1ccc(NC2COC3(CCCN(Cc4nccs4)C3)C2)nn1,test_scaffolds
COCC(=O)N1CCCC2(CCN(Cc3cccnc3)C2=O)C1,test_scaffolds
CN(C)C(=O)N1CCCC2(CCN(Cc3cccnc3)C2=O)C1,test_scaffolds
O=C(c1ccco1)N1CCCC2(CCN(Cc3ccncc3)C2=O)C1,test_scaffolds
O=C(c1ccco1)N1CCCC2(CCN(c3cncnc3)C2=O)C1,test_scaffolds
Cc1ccc(C(=O)N2CCCC3(CCN(c4cncnc4)C3=O)C2)o1,test_scaffolds
O=C1N(c2ccsc2)CCC12CCCN(Cc1nccs1)C2,test_scaffolds
COCC(=O)N1CCCC2(CCN(c3ccsc3)C2=O)C1,test_scaffolds
CCS(=O)(=O)N1CCCC2(CCN(c3ccsc3)C2=O)C1,test_scaffolds
CN(C)C(=O)N1CCCC2(CCN(c3ccsc3)C2=O)C1,test_scaffolds
CN1CCOCC12CCN(Cc1ccco1)CC2,test_scaffolds
Cc1ccc(CN2CCC3(CC2)COCCN3C)o1,test_scaffolds
Fc1cnc(N2CCOC3(CCN(c4ncccn4)CC3)C2)nc1,test_scaffolds
Fc1cccc(N2CCCC3(CN(Cc4ccoc4)CCO3)C2)c1,test_scaffolds
CC(=O)N1CCCC2(CN(Cc3ccsc3)CCO2)C1,test_scaffolds
O=C(c1ccco1)N1CCCC2(CN(Cc3ccsc3)CCO2)C1,test_scaffolds
c1cnc(N2CCCC3(CN(Cc4ccsc4)CCO3)C2)cn1,test_scaffolds
CS(=O)(=O)N1CCCC12CCN(Cc1nccs1)CC2,test_scaffolds
O=C(c1ccco1)N1CCC2(CCC(=O)N2Cc2ccccc2)CC1,test_scaffolds
O=C(c1ccccn1)N1CCC2(CCC(=O)N2Cc2ccccc2)CC1,test_scaffolds
COCC(=O)N1CCCC2(COCCN(c3cccnc3)C2)C1,test_scaffolds
C=CCN1CCOCC2(C1)CN(Cc1cccnc1)CCO2,test_scaffolds
CS(=O)(=O)N1CCOCC2(CN(Cc3cccnc3)CCO2)C1,test_scaffolds
CC(=O)N1CCOCC2(CN(Cc3cccnc3)CCO2)C1,test_scaffolds
CCN1CCN(C)C2(CCN(Cc3ccc(C)s3)CC2)C1=O,test_scaffolds
CC(C)CN1CCN(C)C2(CCN(Cc3cccs3)CC2)C1=O,test_scaffolds
Cc1ccc(CN2CCC3(CC2)C(=O)N(CC(C)C)CCN3C)s1,test_scaffolds
C=CCN1CCN(C)C2(CCN(Cc3ccc(C)s3)CC2)C1=O,test_scaffolds
CN1CC(=O)N(c2cnn(C)c2)CC12CCN(C(=O)c1ccco1)C2,test_scaffolds
CCN1CC(=O)NCC12CCN(C(=O)Nc1cccc(OC)c1)C2,test_scaffolds
O=C1N(Cc2cccnc2)CCC12CCN(Cc1nccs1)C2,test_scaffolds
Cc1ccc(C(=O)N2CCC3(CCN(c4cnn(C)c4)C3=O)C2)o1,test_scaffolds
Cc1cccc(CN2CCC3(CCN(S(=O)(=O)C4CC4)C3)C2=O)c1,test_scaffolds
O=C(c1ccsc1)N1CCC2(CC(=O)N(c3ccccn3)C2)C1,test_scaffolds
O=C(c1ccccn1)N1CCC2(CC(=O)N(c3cncnc3)C2)C1,test_scaffolds
O=C(C1CCOCC1)N1CCC2(CC(=O)N(c3cncnc3)C2)C1,test_scaffolds
COCC(=O)N1CCC2(CC(=O)N(c3ccc(C)s3)C2)C1,test_scaffolds
Cc1ccc(N2CC3(CCN(C(=O)N(C)C)C3)CC2=O)s1,test_scaffolds
Cn1ccc(C(=O)NC2CCC23CCN(C(=O)N2CCCC2)CC3)c1,test_scaffolds
COCC1CCCC12CN(Cc1cnn(C)c1)CCO2,test_scaffolds
COCC1CCCC12CN(Cc1ccccn1)CCO2,test_scaffolds
COCC1CCCC12CN(C(=O)c1ccncc1)CCO2,test_scaffolds
COCC1CCCC12CN(C(=O)c1ccnnc1)CCO2,test_scaffolds
CCOCC1CCCC12CN(Cc1cnn(C)c1)CCO2,test_scaffolds
CCOCC1CCCC12CN(Cc1ccccn1)CCO2,test_scaffolds
C=CCOCC1CCCC12CN(Cc1cnn(C)c1)CCO2,test_scaffolds
C=CCOCC1CCCC12CN(Cc1ccccn1)CCO2,test_scaffolds
c1ccc(CN2CCOC3(CCCC3COc3cccnc3)C2)nc1,test_scaffolds
CC(C)NC(=O)C1CN(Cc2ccncc2)CC12CCOCC2,test_scaffolds
CC(C)NC(=O)C1CN(C(=O)c2ccco2)CC12CCOCC2,test_scaffolds
O=C(NCC1CC1)C1CN(C(=O)c2ccco2)CC12CCOCC2,test_scaffolds
O=C(C1CN(Cc2cccs2)CC12CCOCC2)N1CCCC1,test_scaffolds
Cc1ccc(CN2CC(C(=O)N3CCCC3)C3(CCOCC3)C2)s1,test_scaffolds
c1cc(CN2CCOCC3(CCC(CN4CCOCC4)O3)C2)ccn1,test_scaffolds
CCC1N(C(=O)c2cccnc2)CCCC12CCC(=O)N2,test_scaffolds
CCC1N(C(=O)c2ccnnc2)CCCC12CCC(=O)N2,test_scaffolds
CCC1N(C(=O)c2cccnc2)CCCC12CCC(=O)N2C,test_scaffolds
CCC1N(C(=O)c2ccnnc2)CCCC12CCC(=O)N2C,test_scaffolds
CCC1N(C(=O)c2cccnc2)CCCC12CCC(=O)N2CCOC,test_scaffolds
CCC1N(C(=O)c2ccnnc2)CCCC12CCC(=O)N2CCOC,test_scaffolds
C=CCN1C(=O)CCC12CCCN(C(=O)c1cccnc1)C2CC,test_scaffolds
O=C1Nc2ccccc2C12CCN(Cc1nccs1)CC2,test_scaffolds
CN1C(=O)C2(CCN(Cc3nccs3)CC2)c2ccccc21,test_scaffolds
CNC(=O)CC1CC2(CCN(C(=O)COC)CC2)Oc2ccccc21,test_scaffolds
CNC(=O)CC1CC2(CCN(C(=O)N(C)C)CC2)Oc2ccccc21,test_scaffolds
O=C(c1ccco1)N1CC2CN(c3ccccc3)C(=O)C2C1,test_scaffolds
O=C(c1cnccn1)N1CC2CN(c3ccccc3)C(=O)C2C1,test_scaffolds
Cc1ccc(C(=O)N2CC3CN(c4ccccc4)C(=O)C3C2)o1,test_scaffolds
O=C(c1ccoc1)N1CC2CN(c3cncnc3)C(=O)C2C1,test_scaffolds
Cc1cccc(C(=O)N2CC3CN(c4cncnc4)C(=O)C3C2)n1,test_scaffolds
O=C(c1ccccn1)N1CC2CN(c3cncnc3)C(=O)C2C1,test_scaffolds
COCC(=O)N1CC2CN(c3cncnc3)C(=O)C2C1,test_scaffolds
CCS(=O)(=O)N1CC2CN(c3cncnc3)C(=O)C2C1,test_scaffolds
CN(C)C(=O)N1CC2CN(c3cncnc3)C(=O)C2C1,test_scaffolds
CCS(=O)(=O)N1CC2CN(c3cnn(C)c3)C(=O)C2C1,test_scaffolds
CN(C)C(=O)N1CC2CN(c3cnn(C)c3)C(=O)C2C1,test_scaffolds
O=C(c1cnccn1)N1CC2CN(C(=O)c3ccco3)CC2C1,test_scaffolds
O=C(c1ccsc1)N1CC2CN(C(=O)c3cnccn3)CC2C1,test_scaffolds
O=S(=O)(C1CC1)N1CC2CN(c3ncccn3)CC2C1,test_scaffolds
O=C(C1CCOCC1)N1CC2CN(c3ncccn3)CC2C1,test_scaffolds
Cc1cccc(CN2C(=O)CC3C2CCN3C(=O)N2CCCC2)n1,test_scaffolds
O=C(c1ccco1)N1CC2CCCN(C(=O)c3ccncc3)C2C1,test_scaffolds
O=C1COC2CN(Cc3ccsc3)CC2N1CC1CC1,test_scaffolds
O=C1COC2CN(Cc3cccs3)CC2N1Cc1ccncc1,test_scaffolds
O=C1COC2CN(Cc3ccccn3)CC2N1Cc1ccncc1,test_scaffolds
CC(C)N1CCOC2CN(S(=O)(=O)C3CC3)CC21,test_scaffolds
CNC(=O)CN1CCOC2CN(C(=O)c3ccsc3)CC21,test_scaffolds
COCC(=O)N1CC2OCCN(Cc3c(C)noc3C)C2C1,test_scaffolds
Cc1noc(C)c1CN1CCOC2CN(C(=O)N(C)C)CC21,test_scaffolds
Cc1ccc(N2CCOC3CN(Cc4ccoc4)CC32)nn1,test_scaffolds
Cc1ccc(N2CCOC3CN(C(=O)c4ccco4)CC32)nn1,test_scaffolds
c1cnc(N2CCOC3CN(Cc4cccs4)CC32)nc1,test_scaffolds
Cc1ccc(CN2CC3OCCN(c4ncccn4)C3C2)s1,test_scaffolds
O=C(c1cnccn1)N1CC2OCCN(c3ncccn3)C2C1,test_scaffolds
O=S(=O)(C1CC1)N1CC2CCC(F)(F)C2C1,test_scaffolds
O=S(=O)(C1CC1)N1CC2CC(F)(F)CC2C1,test_scaffolds
c1csc(CN2CCN3CC(OCC4CC4)CC3C2)n1,test_scaffolds
c1cncc(COC2CC3CN(Cc4ccncc4)CCN3C2)c1,test_scaffolds
Fc1cccc(OC2CC3CN(Cc4cccs4)CCN3C2)c1,test_scaffolds
c1cncc(CN2CCOC3CN(Cc4cccnc4)CCC3C2)c1,test_scaffolds
C=CCOCC1CCC2C1OCCN2Cc1cnn(C)c1,test_scaffolds
C=CCOCC1CCC2C1OCCN2Cc1ccc(F)cc1,test_scaffolds
c1cncc(COCC2CCC3C2OCCN3CC2CC2)c1,test_scaffolds
c1coc(CN2CCOC3C(COCc4nccs4)CCC32)c1,test_scaffolds
Cc1ccc(CN2CCOC3C(COCc4nccs4)CCC32)o1,test_scaffolds
c1csc(CN2CCOC3C(Cn4cnnc4)CCC32)c1,test_scaffolds
Fc1ccc(CN2CCOC3C(Cn4cnnc4)CCC32)cc1,test_scaffolds
CN(C)C(=O)COCC1CC2OCCN(Cc3cnn(C)c3)C2C1,test_scaffolds
Fc1ccc(CN2CCOC3CC(COc4ccccn4)CC32)cc1,test_scaffolds
O=C(c1ccoc1)N1CCOC2CC(COc3ccccn3)CC21,test_scaffolds
O=C(c1ccccn1)N1CCOC2CC(COc3ccccn3)CC21,test_scaffolds
O=C1CC2C(CCN2Cc2nccs2)N1Cc1ccncc1,test_scaffolds
O=C(c1cnccn1)N1CCC2C1CC(=O)N2c1cccnc1,test_scaffolds
Cn1cc(N2C(=O)CC3C2CCN3C(=O)c2cccnc2)cn1,test_scaffolds
O=S(=O)(C1CC1)N1CCC2C1CCN2Cc1nccs1,test_scaffolds
c1cnc(N2CCC3C2CCN3c2nncs2)nc1,test_scaffolds
Cc1nc(COC2CN(Cc3ccco3)C3COCC23)cs1,test_scaffolds
Cc1ccc(CN2CC(OCc3csc(C)n3)C3COCC32)o1,test_scaffolds
O=C(NCC1OCC2CCN(S(=O)(=O)C3CC3)CC21)C1CC1,test_scaffolds
C1COC2C(N3CCOCC3)CN(CC3CCOCC3)C2C1,test_scaffolds
Cn1cccc1C(=O)NC1CN(Cc2ccccn2)C2CCCOC12,test_scaffolds
Cn1ccnc1C(=O)NC1CN(Cc2cccnc2)C2CCCOC12,test_scaffolds
O=C1CCC2C(CCN2C(=O)c2ccsc2)N1,test_scaffolds
COCCN1C(=O)CCC2C1CCN2C(=O)COC,test_scaffolds
CCS(=O)(=O)N1CCC2C1CCC(=O)N2CCOC,test_scaffolds
COCCN1C(=O)CCC2C1CCN2C(=O)N(C)C,test_scaffolds
C=CCN1C(=O)CCC2C1CCN2C(=O)c1ccsc1,test_scaffolds
C=CCN1C(=O)CCC2C1CCN2C(=O)COC,test_scaffolds
C=CCN1C(=O)CCC2C1CCN2S(=O)(=O)CC,test_scaffolds
C=CCN1C(=O)CCC2C1CCN2S(=O)(=O)C1CC1,test_scaffolds
C=CCN1C(=O)CCC2C1CCN2C(=O)N(C)C,test_scaffolds
O=C1CCC2C(CCN2C(=O)c2ccncc2)N1CC1CC1,test_scaffolds
O=C1CCC2C(CCN2Cc2ccncc2)N1c1ccccc1,test_scaffolds
CC(C)NC(=O)C1CC2OCCN(Cc3cnn(C)c3)C2C1,test_scaffolds
CC(C)NC(=O)C1CC2OCCN(Cc3ccc(F)cc3)C2C1,test_scaffolds
COc1ccc(CN2CCOC3CC(C(=O)NC(C)C)CC32)cc1,test_scaffolds
O=C(NCC1CC1)C1CC2OCCN(Cc3cccnc3)C2C1,test_scaffolds
COCC12CCCOC1CCN(C(=O)c1ccoc1)C2,test_scaffolds
COCC12CCCOC1CCN(C(=O)c1cccnc1)C2,test_scaffolds
CCOCC12CCCOC1CCN(C(=O)c1ccoc1)C2,test_scaffolds
CCOCC12CCCOC1CCN(C(=O)c1ccoc1C)C2,test_scaffolds
CCOCC12CCCOC1CCN(C(=O)c1cccnc1)C2,test_scaffolds
C=CCOCC12CCCOC1CCN(C(=O)c1ccoc1C)C2,test_scaffolds
C=CCOCC12CCCOC1CCN(C(=O)c1cccnc1)C2,test_scaffolds
O=C(c1ccccn1)N1CCC2OCCCC2(COCC2CC2)C1,test_scaffolds
O=C(CC1CC1)NC1CN(Cc2cccnc2)CC2CCCOC21,test_scaffolds
CN(Cc1ccco1)C1CN(Cc2ccsc2)CC2CCCOC21,test_scaffolds
O=C(CC1COCC2CN(C(=O)c3cnccn3)CC12)N1CCCC1,test_scaffolds
O=C(CC1COCC2CN(C(=O)c3ccccn3)CC12)N1CCCC1,test_scaffolds
O=C(CC1COCC2CN(c3ncccn3)CC12)N1CCOCC1,test_scaffolds
O=C(NCC1CC1)C1CCC2C(CCN2Cc2cccs2)O1,test_scaffolds
COC1CN(Cc2cnn(C)c2)C2CCCOC12,test_scaffolds
COC1CN(C(=O)N2CCCC2)C2CCCOC12,test_scaffolds
CCOC1CN(Cc2cnn(C)c2)C2CCCOC12,test_scaffolds
CCOC1CN(C(=O)N2CCCC2)C2CCCOC12,test_scaffolds
Cc1ccc(CN2CCC3OC(C(=O)NCC4CC4)CCC32)s1,test_scaffolds
CCS(=O)(=O)N1CCC2OC(C(=O)N(C)C)CCC21,test_scaffolds
CN(C)C(=O)C1CCC2C(CCN2C(=O)N(C)C)O1,test_scaffolds
CN(C)C(=O)C1CCC2C(CCN2C(=O)N2CCCC2)O1,test_scaffolds
O=C(NCC1OCC2CN(Cc3nccs3)CCC21)C1CC1,test_scaffolds
O=C(C1CC2OCCC2N(Cc2ccc(F)cc2)C1)N1CCCC1,test_scaffolds
Cn1cc(CN2CC(C(=O)NC3CC3)CC3OCCC32)cn1,test_scaffolds
O=C(Nc1cccnc1)C1CC2OCCC2N(Cc2ccncc2)C1,test_scaffolds
COC1CCC2C1OCCN2Cc1cnn(C)c1,test_scaffolds
COC1CCC2C1OCCN2C(=O)c1ccoc1,test_scaffolds
COC1CCC2C1OCCN2C(=O)c1ccoc1C,test_scaffolds
COC1CCC2C1OCCN2C(=O)c1cccs1,test_scaffolds
COC1CCC2C1OCCN2S(=O)(=O)C1CC1,test_scaffolds
CCOC1CCC2C1OCCN2Cc1cnn(C)c1,test_scaffolds
CCOC1CCC2C1OCCN2Cc1ccc(F)cc1,test_scaffolds
CCOC1CCC2C1OCCN2C(=O)c1ccoc1,test_scaffolds
CCOC1CCC2C1OCCN2C(=O)c1ccoc1C,test_scaffolds
CCOC1CCC2C1OCCN2C(=O)c1cccn1C,test_scaffolds
CCOC1CCC2C1OCCN2C(=O)c1cccs1,test_scaffolds
CCOC1CCC2C1OCCN2S(=O)(=O)C1CC1,test_scaffolds
C=CCOC1CCC2C1OCCN2Cc1ccc(OC)cc1,test_scaffolds
C=CCOC1CCC2C1OCCN2C(=O)c1ccoc1,test_scaffolds
C=CCOC1CCC2C1OCCN2C(=O)c1ccoc1C,test_scaffolds
C=CCOC1CCC2C1OCCN2C(=O)c1cccs1,test_scaffolds
C=CCOC1CCC2C1OCCN2S(=O)(=O)C1CC1,test_scaffolds
CN(C)C(=O)COC1CCC2C1OCCN2Cc1ccc(F)cc1,test_scaffolds
CN(C)C(=O)COC1CCC2C1OCCN2C(=O)c1ccoc1,test_scaffolds
Cc1occc1C(=O)N1CCOC2C(OCC(=O)N(C)C)CCC21,test_scaffolds
CN(C)C(=O)COC1CCC2C1OCCN2C(=O)c1cccn1C,test_scaffolds
c1cc(CN2CCOC3C(OCC4CCCC4)CCC32)cs1,test_scaffolds
C1CCC(COC2CCC3C2OCCN3CC2CCOCC2)C1,test_scaffolds
O=C(C1CCOCC1)N1CCOC2C(Oc3cccnc3)CCC21,test_scaffolds
Cn1cccc1C(=O)N1CCOC2C(OCc3cccnc3)CCC21,test_scaffolds
O=C(c1cnccn1)N1CCOC2C(OCc3cccnc3)CCC21,test_scaffolds
c1ccc(COC2CCC3C2OCCN3CC2CCOCC2)nc1,test_scaffolds
c1cnn(CCCOC2CCC3C2OCCN3CC2CC2)c1,test_scaffolds
c1ccc(OC2CCC3C2OCCN3Cc2nccs2)nc1,test_scaffolds
Fc1ccc(CN2CCOC3C(Oc4ccccn4)CCC32)cc1,test_scaffolds
COc1ccc(CN2CCOC3C(Oc4ccccn4)CCC32)cc1,test_scaffolds
c1ccc(OC2CCC3C2OCCN3CC2CCOCC2)nc1,test_scaffolds
Fc1ccc(CN2CCOC3C(Oc4ncccc4F)CCC32)cc1,test_scaffolds
Fc1cccnc1OC1CCC2C1OCCN2CC1CCOCC1,test_scaffolds
c1cncc(OC2CN(Cc3ccncc3)C3CCCOC23)c1,test_scaffolds
O=C(c1cnccn1)N1CC(OCc2ccncc2)C2OCCCC21,test_scaffolds
c1ccc(COC2CN(Cc3ccccn3)C3CCCOC23)nc1,test_scaffolds
Cc1noc(C2CC3CCN(C(=O)C4CCOCC4)CC3O2)n1,test_scaffolds
CS(=O)(=O)N1CC2c3ccccc3C(N3CCOCC3)C2C1,test_scaffolds
CCS(=O)(=O)N1CC2c3ccccc3C(N3CCOCC3)C2C1,test_scaffolds
CN(C)C(=O)N1CC2c3ccccc3C(N3CCOCC3)C2C1,test_scaffolds
c1csc(CN2CC3CC2CN(Cc2nccs2)C3)c1,test_scaffolds
CCc1ncnc2c1CCN(c1ncccn1)CC2,test_scaffolds
O=C(c1ccco1)N1CCc2ncnc(C3CCOC3)c2CC1,test_scaffolds
O=C(c1ccsc1)N1CCc2ncnc(C3CCOC3)c2CC1,test_scaffolds
O=C(c1cccnc1)N1CCc2ncnc(C3CCOC3)c2CC1,test_scaffolds
Cc1cccc(C(=O)N2CCc3ncnc(C4CCOC4)c3CC2)n1,test_scaffolds
O=C(c1ccccn1)N1CCc2ncnc(C3CCOC3)c2CC1,test_scaffolds
Cc1ccc(C(=O)N2CCc3ncnc(C4CCOC4)c3CC2)o1,test_scaffolds
CCS(=O)(=O)N1CCc2ncnc(-c3ccc(F)cc3)c2CC1,test_scaffolds
CN(C)C(=O)N1CCc2ncnc(-c3ccc(F)cc3)c2CC1,test_scaffolds
CCOc1ncnc2c1CCN(Cc1ccc(C)s1)CC2,test_scaffolds
CCOc1ncnc2c1CCN(Cc1ccncc1)CC2,test_scaffolds
CC(C)Oc1ncnc2c1CCN(Cc1cccs1)CC2,test_scaffolds
Cc1ccc(CN2CCc3ncnc(OC(C)C)c3CC2)s1,test_scaffolds
c1ccc(CN2CCCn3nnc(COCC4CC4)c3C2)nc1,test_scaffolds
c1cncc(CN2CCCn3nnc(COCC4CC4)c3C2)c1,test_scaffolds
Cn1cccc1C(=O)N1CCCn2nnc(COCC3CC3)c2C1,test_scaffolds
O=C(C1CCOCC1)N1CCCn2nnc(COCC3CC3)c2C1,test_scaffolds
Cn1cc(CN2CCc3nnc(COc4ccccn4)n3CC2)cn1,test_scaffolds
O=C1CCCN1Cc1nnc2n1CCN(C(=O)c1ccsc1)C2,test_scaffolds
Cc1cccc(C(=O)N2CCn3c(CN4CCCC4=O)nnc3C2)n1,test_scaffolds
O=C1CCCN1Cc1nnc2n1CCN(C(=O)c1ccccn1)C2,test_scaffolds
O=C(c1cccs1)N1CCCn2cnc(COCC3CC3)c2C1,test_scaffolds
CC(C)OCc1ncn2c1CN(C(=O)c1ccsc1)CCC2,test_scaffolds
COCC1CN(S(=O)(=O)C2CC2)Cc2nccn2C1,test_scaffolds
COCc1cncc2c1CCN(Cc1ccoc1)C2,test_scaffolds
COCc1cncc2c1CCN(c1ncccn1)C2,test_scaffolds
Fc1ccc(CN2CCc3c(COCC4CC4)cncc3C2)cc1,test_scaffolds
COc1ccc(CN2CCc3c(COCC4CC4)cncc3C2)cc1,test_scaffolds
Cc1cccc(C(=O)N2CCc3c(COCC4CC4)cncc3C2)n1,test_scaffolds
O=C(c1ccccn1)N1CCc2c(COCC3CC3)cncc2C1,test_scaffolds
CCS(=O)(=O)N1CCc2c(COCc3ccncc3)cncc2C1,test_scaffolds
COCCn1c2c(ccc1=O)CC(NCc1cccs1)CC2,test_scaffolds
CCOC(=O)C1CN(C(=O)c2ccoc2)Cc2ncn(CC)c21,test_scaffolds
CCOC(=O)C1CN(C(=O)c2cccs2)Cc2ncn(CC)c21,test_scaffolds
O=c1cc(CN2CCCC2)nc2n1CCCN(Cc1ccsc1)C2,test_scaffolds
Cc1ccc(CN2CCCn3c(nc(CN4CCCC4)cc3=O)C2)o1,test_scaffolds
O=c1cc(Cn2cncn2)nc2n1CCCN(Cc1ccncc1)C2,test_scaffolds
Cn1cc2c(n1)C(CNCc1ccncc1)OCC2,test_scaffolds
COCCn1cc2c(n1)C(CNCc1ccncc1)OCC2,test_scaffolds
CN(C)C(=O)Cn1cc2c(n1)C(CNCc1ccncc1)OCC2,test_scaffolds
c1cc(CNCC2OCCc3cn(CC4CCOCC4)nc32)ccn1,test_scaffolds
c1ccc(Cn2cc3c(n2)C(CNCc2ccco2)OCC3)nc1,test_scaffolds
Cc1ccc(CNCC2OCCc3cn(Cc4ccccn4)nc32)o1,test_scaffolds
c1ccc(Cn2cc3c(n2)C(CNCc2ccncc2)OCC3)nc1,test_scaffolds
COCC1CN(Cc2ccc(C)s2)Cc2cn(C)nc21,test_scaffolds
CCOCC1CN(Cc2cccs2)Cc2cn(C)nc21,test_scaffolds
CCOCC1CN(Cc2ccc(C)s2)Cc2cn(C)nc21,test_scaffolds
Cn1cc2c(n1)C(COCC1CC1)CN(Cc1ccncc1)C2,test_scaffolds
CCn1cc2c(n1)C(COC)CN(Cc1ccc(C)s1)C2,test_scaffolds
CCOCC1CN(Cc2ccc(C)s2)Cc2cn(CC)nc21,test_scaffolds
CCn1cc2c(n1)C(COCC1CC1)CN(Cc1ccncc1)C2,test_scaffolds
COCC1CN(C(=O)c2ccncc2)Cc2cnn(C)c21,test_scaffolds
COCC1CN(C(=O)c2cccnc2)Cc2cnn(C)c21,test_scaffolds
CCOCC1CN(C(=O)c2ccncc2)Cc2cnn(C)c21,test_scaffolds
CCOCC1CN(C(=O)c2cccnc2)Cc2cnn(C)c21,test_scaffolds
COCC1CN(Cc2ccc(F)cc2)Cc2nn(C)cc21,test_scaffolds
COCC1CN(Cc2ccc(OC)cc2)Cc2nn(C)cc21,test_scaffolds
CCOCC1CN(Cc2ccncc2)Cc2nn(C)cc21,test_scaffolds
CCn1cc2c(n1)CN(Cc1cnn(C)c1)CC2COCC1CC1,test_scaffolds
C=CCOCC1c2nnn(C)c2CCN1Cc1ccsc1,test_scaffolds
Cn1nnc2c1CCN(Cc1ccncc1)C2COCc1ccccc1,test_scaffolds
COCC1c2nnn(CC3CC3)c2CCN1Cc1cccs1,test_scaffolds
COCC1c2nnn(CC3CC3)c2CCN1Cc1ccc(C)s1,test_scaffolds
COCC1c2nnn(CC3CC3)c2CCN1CC1CCOCC1,test_scaffolds
COCC1c2nnn(CC3CC3)c2CCN1S(=O)(=O)C1CC1,test_scaffolds
COCC1CN(Cc2ccsc2)Cc2nnn(C)c21,test_scaffolds
COCC1CN(Cc2nccs2)Cc2nnn(C)c21,test_scaffolds
COCC1CN(C(=O)c2ccncc2)Cc2nnn(C)c21,test_scaffolds
COCC1CN(C(=O)c2cnccn2)Cc2nnn(C)c21,test_scaffolds
Cn1nnc2c1C(COCC1CC1)CN(Cc1ccccn1)C2,test_scaffolds
Cn1nnc2c1C(COCc1cccnc1)CN(Cc1ccoc1)C2,test_scaffolds
COCC1CN(Cc2cccs2)Cc2nnn(CC3CC3)c21,test_scaffolds
O=C(NCC1CC1)C1CCC2(CCN(C(=O)c3ccncc3)CC2)O1,test_scaffolds
COC1CCN(Cc2ccco2)C1Cc1ccccc1,test_scaffolds
COC1CCN(Cc2ccc(C)o2)C1Cc1ccccc1,test_scaffolds
COC1CCN(Cc2ccccn2)C1Cc1ccccc1,test_scaffolds
COC1CCN(Cc2cccnc2)C1Cc1ccccc1,test_scaffolds
c1ccc(CC2C(OCC3CC3)CCN2Cc2ccncc2)cc1,test_scaffolds
OC1CCN(Cc2ccc(F)cc2)C1Cc1cccnc1,test_scaffolds
Cn1cc(CC2C(O)CCN2Cc2cccs2)cn1,test_scaffolds
COCC(=O)N1CCC(O)C1Cc1cnn(C)c1,test_scaffolds
Cn1cc(CC2C(O)CCN2S(=O)(=O)C2CC2)cn1,test_scaffolds
CN(C)C(=O)N1CCC(O)C1Cc1cnn(C)c1,test_scaffolds
CC1c2ncc(Cn3cncn3)n2CCN1C(=O)c1ccncc1,test_scaffolds
CC1c2ncc(Cn3cncn3)n2CCN1C(=O)c1cnccn1,test_scaffolds
CC1c2ncc(Cn3cncn3)n2CCN1C(=O)C1CCOCC1,test_scaffolds
O=C1COC2(CCN(C(=O)c3ccco3)CC2)CN1,test_scaffolds
O=C1COC2(CCN(C(=O)c3cccs3)CC2)CN1,test_scaffolds
C=CCN1CC2(CCN(C(=O)c3ccco3)CC2)OCC1=O,test_scaffolds
C=CCN1CC2(CCN(C(=O)c3cccs3)CC2)OCC1=O,test_scaffolds
CC1NC(=O)COC12CCN(C(=O)c1cccs1)CC2,test_scaffolds
CN(C)C(=O)N1CCOCC2(CCN(c3ncccn3)C2)C1,test_scaffolds
CC(C)C(=O)N1CCC2(CC1)NC(=O)c1ccccc12,test_scaffolds
COCC(=O)N1CCC2(CC1)NC(=O)c1ccccc12,test_scaffolds
Cc1ccc(N2CCC3(CCN(C(=O)c4cnccn4)C3)CC2)nn1,test_scaffolds
O=C(Cc1ccccn1)N1CCC2(CC1)CCN(c1ncccn1)C2,test_scaffolds
Cc1ccc(N2CCC3(CCN(C(=O)c4cnccn4)CC3)C2)nn1,test_scaffolds
Cc1oncc1C(=O)N1CCC2(CC1)CCN(CC(C)C)C2=O,test_scaffolds
O=C(c1ccncc1)N1CCC2(CC1)CCN(CC1CCCC1)C2=O,test_scaffolds
O=C(c1ccnnc1)N1CCC2(CC1)CCN(c1cncnc1)C2=O,test_scaffolds
O=C1CCCC2(CCN(C(=O)CC3CC3)CC2)N1,test_scaffolds
Cc1occc1C(=O)N1CCC2(CC1)CC(N1CCOCC1)CO2,test_scaffolds
Cc1ccc(N2CCC3(CCC(CC(=O)N(C)C)CC3)CC2)nn1,test_scaffolds
Cc1nc(CN2CCC3(CCN(Cc4nccs4)C3)C2=O)cs1,test_scaffolds
Cn1cc(N2CCC3(CCN(C(=O)N4CCCC4)C3)C2=O)cn1,test_scaffolds
CC(C)OCC1CCCC12CN(C(=O)Cc1ccccn1)CCO2,test_scaffolds
Cc1cnc(N2CC(C(=O)N3CC=CC3)C3(CCOCC3)C2)nc1,test_scaffolds
O=C(c1ccsc1)N1CCOCC2(CCC(Cn3cccn3)O2)C1,test_scaffolds
c1cnc(N2CCOCC3(CCC(Cn4cncn4)O3)C2)nc1,test_scaffolds
CCc1cnc(N2CCOCC3(CCC(Cn4cncn4)O3)C2)nc1,test_scaffolds
O=C(C1CCOC1)N1CCOCC2(CCC(Cn3cncn3)O2)C1,test_scaffolds
CCOCC1CCCC12CN(C(=O)c1ccncc1F)CCO2,test_scaffolds
NC(=O)N1CCC2(CC1)C(=O)N(Cc1ccccc1)c1ccccc12,test_scaffolds
CN1Cc2ccccc2CC2(CCN(c3ccc(C#N)cn3)CC2)C1=O,test_scaffolds
CN1CC(c2ccccc2)C2(CCN(S(=O)(=O)N(C)C)C2)C1=O,test_scaffolds
Cc1cnc(N2CC3CN(C(=O)c4cscn4)CC3C2)nc1,test_scaffolds
COCCOC1CC2CN(C(=O)c3ccnnc3)CCN2C1,test_scaffolds
Cc1ccc(C(=O)N2CCN3CC(Oc4cncnc4)CC3C2)cc1,test_scaffolds
Cc1cnc(N2CCN3CC(OCc4cccc(C)n4)CC3C2)nc1,test_scaffolds
Cc1cccc(COC2CC3CN(C(=O)c4ccco4)CCN3C2)n1,test_scaffolds
O=C1CC2C(CCN2C(=O)c2ccccn2)N1CC1CCOCC1,test_scaffolds
O=C1CC2C(CCN2C(=O)c2cccs2)N1CC1CCOCC1,test_scaffolds
Cc1cnc(C(=O)N2CCC3C2CC(=O)N3Cc2cccnc2)cn1,test_scaffolds
Cc1ccoc1C(=O)N1CCC2C1CC(=O)N2Cc1cccnc1,test_scaffolds
O=C(Cc1ccsc1)N1CCC2C1CC(=O)N2Cc1cccnc1,test_scaffolds
O=C(CC1CCCC1)N1CCC2C1CC(=O)N2c1ccsc1,test_scaffolds
Cn1cc(C(=O)N2CCC3C2CCN3S(C)(=O)=O)cn1,test_scaffolds
COc1cc(N2CCC3C2CCN3c2ncccn2)ncn1,test_scaffolds
COc1cc(N2CCC3C2CCN3C(=O)c2ccc[nH]2)ncn1,test_scaffolds
Cc1ccc(N2CCC3C2CCN3Cc2cnn(C)c2)nn1,test_scaffolds
Cc1ccc(N2CCC3C2CCN3c2ncc(F)cn2)nn1,test_scaffolds
Fc1cnc(N2CCC3C2CCN3c2nncs2)nc1,test_scaffolds
CCc1cnc(N2CCC3C2CCN3c2nncs2)nc1,test_scaffolds
O=C(Cc1cccc(F)c1)N1CCC2C1CCN2c1nncs1,test_scaffolds
O=S(=O)(c1ccccc1)N1CCC2C1CCN2c1nncs1,test_scaffolds
Cc1occc1C(=O)N1CCC2COC(CN3CCCC3=O)C2C1,test_scaffolds
O=C(c1cccs1)N1CCC2COC(CN3CCOCC3)C2C1,test_scaffolds
Cc1ccc(N2CCC3COC(CNc4ncccn4)C3C2)nn1,test_scaffolds
CC(=O)N1C(Cn2cncn2)CC2CN(C(=O)NC3CC3)CCC21,test_scaffolds
CC(=O)N1C(Cn2cccn2)CC2CN(C(=O)c3ccoc3)CCC21,test_scaffolds
N#Cc1cccc(C(=O)N2CC(N3CCCC3=O)C3OCCCC32)c1,test_scaffolds
COc1ncccc1CN1CC(n2cccn2)C2OCCCC21,test_scaffolds
O=C(NC1CN(c2ncc(F)cn2)C2CCCOC12)c1cccnc1,test_scaffolds
COCC1CCC2C(CCN2C(=O)c2ccc3[nH]ccc3c2)O1,test_scaffolds
CCOCC1CCC2C(CCN2S(=O)(=O)c2cn(C)cn2)O1,test_scaffolds
O=C1CCC2C(CCN2C(=O)c2ccc3[nH]ccc3c2)N1,test_scaffolds
CN1C(=O)CCC2C1CCN2C(=O)c1ccc2[nH]ccc2c1,test_scaffolds
Cn1cccc1C(=O)N1CCC2C1CCC(=O)N2CC1CC1,test_scaffolds
O=C1CCC2C(CCN2C(=O)NCc2cccc(F)c2)N1CC1CC1,test_scaffolds
O=C1CCC2C(CCN2c2ncccn2)N1CC1CCOCC1,test_scaffolds
O=C1CCC2C(CCN2C(=O)c2cccnc2)N1CC1CCOCC1,test_scaffolds
O=C(c1cscn1)N1CCC2C1CCC(=O)N2c1cccnc1,test_scaffolds
Cc1csc(NC(=O)C2CC3C(CCN3S(C)(=O)=O)O2)n1,test_scaffolds
COc1ncccc1CN1CCC2OCCC2(C(=O)NC(C)C)C1,test_scaffolds
CN(C)C(=O)C12CCOC1CCN(S(C)(=O)=O)C2,test_scaffolds
CCS(=O)(=O)N1CCC2OCCC2(C(=O)NC)C1,test_scaffolds
CS(=O)(=O)N1CCC2OCCC2(C(=O)NCc2ccccn2)C1,test_scaffolds
COCCNC(=O)C1CN(c2ccncn2)CC2OCCC21,test_scaffolds
Cc1nnc(C2CC3OCCC3N(Cc3ccccn3)C2)o1,test_scaffolds
COc1cc(N2CC(c3nnc(C)o3)CC3OCCC32)ncn1,test_scaffolds
Cc1nnc(C2CC3OCCC3N(C(=O)c3ccoc3)C2)o1,test_scaffolds
Cc1nnc(C2CC3OCCC3N(C(=O)c3ccoc3C)C2)o1,test_scaffolds
CC(=O)N1CCC2OCCCC2(COCC(=O)N2CCCC2)C1,test_scaffolds
c1cc(COCC23CCCOC2CCN(c2ccncn2)C3)ccn1,test_scaffolds
Cc1nnc(N2CCC3OCCCC3(COc3ccccn3)C2)s1,test_scaffolds
Cc1noc(C)c1CN1CC2CCCOC2C(NS(C)(=O)=O)C1,test_scaffolds
Cc1csc(CN2CC3CCCOC3C(NC(=O)CC3CC3)C2)n1,test_scaffolds
Cn1cc(CN2CC(NS(C)(=O)=O)C3OCCCC32)cn1,test_scaffolds
CN(Cc1cncnc1)C1CN(C(=O)C2CC2)C2CCCOC12,test_scaffolds
Cc1noc(C2COCC3CN(C(=O)c4cnoc4C)CC32)n1,test_scaffolds
Cc1noc(C2COCC3CN(C(=O)c4c(C)noc4C)CC32)n1,test_scaffolds
CNC(=O)C1CCC2C(CCN2S(=O)(=O)N(C)C)O1,test_scaffolds
Cc1nnc(N2CCC3OC(C(=O)NCc4ccco4)CCC32)s1,test_scaffolds
CC(C)COC1CN(S(=O)(=O)c2cn(C)cn2)C2CCCOC12,test_scaffolds
c1cnn(CCCOC2CN(C3CCOCC3)C3CCCOC23)c1,test_scaffolds
CCCS(=O)(=O)N1CCC2OC(C(=O)NC)CCC21,test_scaffolds
Cc1noc(C)c1CN1CCC2OC(C(=O)NC3CCCC3)CCC21,test_scaffolds
CS(=O)(=O)N1CCC2OC(C(=O)Nc3cnccn3)CCC21,test_scaffolds
Cc1ccc(N2CC3OCCC3C(C(=O)N3CCCC3)C2)nn1,test_scaffolds
Cn1cc(CN2CC3OCCC3C(C(=O)NC3CC3)C2)cn1,test_scaffolds
Cc1nnc(C2CC3OCCC3N(Cc3c(C)noc3C)C2)o1,test_scaffolds
COC1CCC2C1OCCN2C(=O)CC1=CCCCC1,test_scaffolds
Cc1cccc(CN2CCOC3C(OCC(=O)N(C)C)CCC32)c1,test_scaffolds
Cc1cc(C(=O)N2CCOC3C(OCC4CC4)CCC32)c(C)[nH]1,test_scaffolds
Fc1cccc(CN2CCOC3C(OCC4CCOCC4)CCC32)c1,test_scaffolds
COc1ncccc1CN1CCOC2C(Oc3cccnc3)CCC21,test_scaffolds
O=C(c1cccs1)N1CC(Oc2ccccn2)C2OCCCC21,test_scaffolds
Cc1ccc(C(=O)N2CC(Oc3ccccn3)C3OCCCC32)s1,test_scaffolds
O=C(c1cccs1)N1CC(Oc2ncccc2F)C2OCCCC21,test_scaffolds
CN(C)C(=O)C1CC2CCN(c3ccncn3)CC2O1,test_scaffolds
Cc1nnc(C2CCOC3CCN(c4cccc(F)c4)CC32)o1,test_scaffolds
Cc1nnc(C2CCOC3CCN(C(=O)c4ccoc4)CC32)o1,test_scaffolds
Cc1nnc(C2CCOC3CCN(C(=O)c4c(C)noc4C)CC32)o1,test_scaffolds
Cc1ccc(C(=O)N2CCC3OC(c4nc(C)no4)CC3C2)cn1,test_scaffolds
CC1C(=O)NCC2CN(C(=O)N3CCCC3)CC21,test_scaffolds
CCOC1C2CCC1N(Cc1c(C)noc1C)CCO2,test_scaffolds
c1cc(CN2CCOC3CCC2C3OCC2CC2)ccn1,test_scaffolds
O=C(c1n[nH]c2c1CN(Cc1cccnc1)CC2)N1CCOCC1,test_scaffolds
Cc1cnc(N2CCc3[nH]nc(C(=O)N4CCNC(=O)C4)c3C2)nc1,test_scaffolds
O=C(c1n[nH]c2c1CCN(Cc1cccnc1)C2)N1CCOCC1,test_scaffolds
COc1ncccc1CN1Cc2[nH]nc(C(=O)N(C)C)c2C1,test_scaffolds
CN(Cc1ccccn1)C(=O)c1n[nH]c2c1CN(S(C)(=O)=O)C2,test_scaffolds
CN(C)C(=O)c1nn(C)c2c1CN(Cc1cccnc1)C2,test_scaffolds
CS(=O)(=O)N1Cc2ccnn2CC(C(=O)N2CCCC2)C1,test_scaffolds
O=C(c1ccc[nH]1)N1Cc2ccnn2CC(COc2cccnc2)C1,test_scaffolds
c1ccc(COCC2CN(c3ncccn3)Cc3ccnn3C2)nc1,test_scaffolds
COCC1CN(C(=O)c2ccnnc2)Cc2ncnn2C1,test_scaffolds
Cc1nc(CN2CCc3c(COCC(C)C)cncc3C2)cs1,test_scaffolds
CC(C)NC(=O)N1CCc2c(COCc3cccnc3)cncc2C1,test_scaffolds
O=C(c1ccco1)N1CCc2c(COCc3ccccn3)cncc2C1,test_scaffolds
Cc1ccc(CN2CCc3c(CN4CCOCC4)cncc3C2)s1,test_scaffolds
CS(=O)(=O)NCc1cncc2c1CCN(Cc1ccoc1)C2,test_scaffolds
O=C(NCc1cncc2c1CCN(Cc1nccs1)C2)C1CC1,test_scaffolds
O=C(NC1CCc2[nH]c(=O)ccc2C1)c1ccc2[nH]ccc2c1,test_scaffolds
Cc1cc(CNC2CCc3[nH]c(=O)ccc3C2)oc1C,test_scaffolds
O=C(NC1CCCC1)NC1CCc2[nH]c(=O)ccc2C1,test_scaffolds
Cn1c2c(ccc1=O)CC(NC(=O)C1CCCO1)CC2,test_scaffolds
Cc1cc(C(=O)NC2CCc3c(ccc(=O)n3CC3CC3)C2)no1,test_scaffolds
CC(=O)NCC(=O)NC1CCc2c(ccc(=O)n2CC2CC2)C1,test_scaffolds
CS(=O)(=O)NC1CCc2c(ccc(=O)n2CC2CC2)C1,test_scaffolds
O=c1ccc2c(n1Cc1cccnc1)CCC(Nc1ncccn1)C2,test_scaffolds
Cc1nc(CN2CCc3ccc(=O)[nH]c3CC2)cs1,test_scaffolds
CS(=O)(=O)N1CCc2ccc(=O)n(CC3CCOCC3)c2CC1,test_scaffolds
CN(C)C(=O)N1CCc2ccc(=O)n(CC3CCOCC3)c2CC1,test_scaffolds
O=C(N1CCCC1)N1CCn2cc(Cn3cccn3)nc2C1,test_scaffolds
c1cnc(N2CCn3cc(Cn4cncn4)nc3C2)nc1,test_scaffolds
Cc1oncc1C(=O)N1CCn2cc(Cn3cncn3)nc2C1,test_scaffolds
O=S(=O)(c1ccccc1)N1CCn2cc(Cn3cncn3)nc2C1,test_scaffolds
Cc1ccsc1C(=O)N1CCn2cc(Cn3cncn3)nc2C1,test_scaffolds
Cc1nc(CN2CCCn3c(nc(CN(C)C)cc3=O)C2)cs1,test_scaffolds
CN(C)Cc1cc(=O)n2c(n1)CN(C(=O)c1cccs1)CCC2,test_scaffolds
O=C(C1CCCO1)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1,test_scaffolds
CCCN1CCCn2c(nc(CNC(=O)c3cccn3C)cc2=O)C1,test_scaffolds
O=C(NCc1cc(=O)n2c(n1)CNCCC2)c1ccno1,test_scaffolds
c1coc(CNCC2OCCc3cn(CC4CCOCC4)nc32)c1,test_scaffolds
COCC1c2c(cnn2CC2CC2)CCN1Cc1scnc1C,test_scaffolds
CCOCC1c2c(cnn2CC2CC2)CCN1C(=O)c1cccnc1,test_scaffolds
CCn1cc2c(n1)C(COCC1CC1)CN(c1ccc(C)nn1)C2,test_scaffolds
CCn1cc2c(n1)CN(Cc1ccc3c(c1)OCO3)CC2COC,test_scaffolds
COCC1c2nnn(C)c2CCN1Cc1ccc2c(c1)OCO2,test_scaffolds
CNC(=O)c1cnc2n1CCN(C(=O)CC(C)(C)C)C2,test_scaffolds
O=C(c1cnc2n1CCN(c1ncc(F)cn1)C2)N1CCOCC1,test_scaffolds
CCc1cnc(N2CCn3c(C(=O)N4CCOCC4)cnc3C2)nc1,test_scaffolds
COc1cc(NCC2Cn3nnc(C)c3CO2)ncn1,test_scaffolds
Cc1nnn2c1COC(CNC(=O)c1ccc3c(c1)OCO3)C2,test_scaffolds
Cn1cc(-c2nnn3c2COC(CNC(=O)CC2CC2)C3)cn1,test_scaffolds
COCCC(=O)NCC1Cn2nnc(-c3cnn(C)c3)c2CO1,test_scaffolds
O=C(NCC1Cn2nnc(-c3ccccc3)c2CO1)c1ccc[nH]1,test_scaffolds
O=C1NC2(CCN(c3ncc(F)cn3)CC2)CC1c1cccnc1,test_scaffolds
O=C1NC2(CCN(C(=O)c3cscn3)CC2)CC1c1cccnc1,test_scaffolds
Cc1ccc(N2CCC3(CC2)CC(c2ccncc2)C(=O)N3)nn1,test_scaffolds
O=C1CC(c2ccccc2)C2(CCN(C(=O)c3cscn3)CC2)N1,test_scaffolds
CCc1cnc(N2CCC3(CC2)NC(=O)CC3c2cnn(C)c2)nc1,test_scaffolds
Cc1ccc(N2CCC3(CC2)NC(=O)CC3c2ccncc2)nn1,test_scaffolds
COC1CCN(C(=O)c2ccc[nH]2)C1Cc1ccccc1,test_scaffolds
COCCOC1CCN(C(=O)c2ccno2)C1Cc1ccccc1,test_scaffolds
O=C(C1CCCO1)N1CCC(O)C1Cc1cccnc1,test_scaffolds
COC1CCN(Cc2cccc(C#N)c2)C1Cc1cccnc1,test_scaffolds
Cn1cc(CC2C(OCC3CC3)CCN2C(=O)c2ccc[nH]2)cn1,test_scaffolds
Cn1cccc1C(=O)N1CCC(O)C1Cc1ccccc1,test_scaffolds
O=C(C1CCCO1)N1CCC(O)C1Cc1ccccc1,test_scaffolds
O=C(NC1CC1)N1CCC(O)C1Cc1ccccc1,test_scaffolds
CCOC1CCN(C(=O)C2CCCO2)C1Cc1ccccc1,test_scaffolds
COCCOC1CCN(C(=O)C2CCCO2)C1Cc1ccccc1,test_scaffolds
COC1CCN(C(=O)c2ccc[nH]2)C1Cc1cccnc1,test_scaffolds
CC(=O)NCC(=O)N1CCC(O)C1Cc1cnn(C)c1,test_scaffolds
CCOC1CCN(C(=O)Cc2cccc(F)c2)C1Cc1ccncc1,test_scaffolds
CCOC1CCN(C(=O)Cc2ccc(F)cc2)C1Cc1ccncc1,test_scaffolds
COCCOC1CCN(C(=O)c2cnoc2C)C1Cc1ccncc1,test_scaffolds
Cn1c2c(c(=O)n1C)CN(S(=O)(=O)c1cccs1)CCC2,test_scaffolds
Cc1cc(C(=O)N2CCn3c(Cn4cncn4)cnc3C2C)no1,test_scaffolds
C=CCN1CC2(CCN(C(=O)c3sccc3C)CC2)OCC1=O,test_scaffolds
Cc1ccoc1C(=O)N1CCC2(CC1)OCC(=O)N(C)C2C,test_scaffolds
CC1CN(S(=O)(=O)c2ccccc2)CC12CCNC2=O,test_scaffolds
COCCN1CCC2(CN(c3ccc(C)nn3)CC2C)C1=O,test_scaffolds
CC1CN(C(=O)c2cccn2C)CC12CCN(c1cccnc1)C2=O,test_scaffolds
Cc1ccc(N2CC(C)C3(CCN(c4ccsc4)C3=O)C2)nn1,test_scaffolds
O=C(c1ccoc1)N1CC(c2ccccc2)C2(CCNC2=O)C1,test_scaffolds
Cc1occc1C(=O)N1CC(c2ccccc2)C2(CCNC2=O)C1,test_scaffolds
Cc1cc(C(=O)N2CC(c3ccccc3)C3(CCNC3=O)C2)c(C)o1,test_scaffolds
CS(=O)(=O)N1CC(c2ccccc2)C2(CCNC2=O)C1,test_scaffolds
CC(=O)NCC(=O)N1CCOCC2(CCN(c3ncccn3)C2)C1,test_scaffolds
Cc1ccc(C(=O)N2CC3CC(C)OC3C2)cc1F,test_scaffolds
CC1CC2CN(S(=O)(=O)c3cccnc3)CC2O1,test_scaffolds
Cc1cc(F)ccc1C(=O)N1CC2CC(C)OC2C1,test_scaffolds
Cc1oncc1C(=O)N1CC2CC(c3nc(C4CC4)cs3)OC2C1,test_scaffolds
Cc1cc(C(=O)N2CC3CC(c4ccncn4)OC3C2)no1,test_scaffolds
Cc1nccc(C2CC3CN(Cc4csc(C)n4)CC3O2)n1,test_scaffolds
Cc1nccc(C2CC3CN(C(=O)c4cc(C)on4)CC3O2)n1,test_scaffolds
COc1ncccc1C(=O)N1CC2CC(c3nc(C)n[nH]3)OC2C1,test_scaffolds
Cc1cncc(C(=O)N2CCC3OC(c4nc(C)no4)CC3C2)c1,test_scaffolds
Cc1noc(C2CC3CN(C(=O)c4sccc4C)CCC3O2)n1,test_scaffolds
Cc1nnc(C2CC3CN(C(=O)CCc4ccccc4)CCC3O2)o1,test_scaffolds
Cc1cc(C(=O)N2CCC3OC(c4nc(C)c(C)s4)CC3C2)no1,test_scaffolds
Cc1cc(C(=O)N2CCC3OC(c4ccncn4)CC3C2)no1,test_scaffolds
Cc1nc(C2CC3CCN(C(=O)c4occc4C)CC3O2)n[nH]1,test_scaffolds
Cc1n[nH]c(C2CC3CCN(C(=O)CC4C=CCC4)CC3O2)n1,test_scaffolds
Cc1csc(C2CC3CCN(C(=O)c4cccn4C)CC3O2)n1,test_scaffolds
O=S(=O)(c1cccs1)N1CC2(CCN(c3ccccc3)C2)C1,test_scaffolds
O=S(=O)(Cc1ccccc1)N1CC2(CCN(c3nccs3)C2)C1,test_scaffolds
N#Cc1ccc(N2CC3(CCN(C(=O)c4cscn4)C3)C2)nc1,test_scaffolds
CC(=O)N1CCC2(CC1)CN(c1ccccc1)C2=O,test_scaffolds
CCCS(=O)(=O)N1CCC2(CC1)CN(c1ccccc1)C2=O,test_scaffolds
CCCCS(=O)(=O)N1CCC2(CC1)CN(c1ccccc1)C2=O,test_scaffolds
CCC(=O)N1CCC2(CC1)CN(c1cccc(F)c1)C2=O,test_scaffolds
O=C(CC(F)(F)F)N1CCC2(CC1)CN(c1cccc(F)c1)C2=O,test_scaffolds
CCCCC(=O)N1CCC2(CC1)CN(c1cccnc1)C2=O,test_scaffolds
CC(C)(C)CC(=O)N1CCC2(CC1)CN(c1cccnc1)C2=O,test_scaffolds
O=C(c1ccco1)N1CCC2(CC1)CN(c1cccc(F)c1)C2=O,test_scaffolds
O=C1NCCC12CCN(S(=O)(=O)C1CC1)CC2,test_scaffolds
CNC(=O)CN1C(=O)CCC12CCCN(C(=O)c1cccnc1)C2,test_scaffolds
O=C(C1CCCO1)N1CCCC2(CCC(=O)N2Cc2ccncc2)C1,test_scaffolds
Cc1occc1C(=O)N1CCCC2(CCCN2S(C)(=O)=O)C1,test_scaffolds
Cc1cc(C(=O)N2CCCC3(CCCN3S(C)(=O)=O)C2)c(C)o1,test_scaffolds
CS(=O)(=O)N1CCCC12CCCN(C(=O)Cc1cccs1)C2,test_scaffolds
O=C(c1ccc[nH]1)N1CCC2(CCCN(c3ncccn3)C2)C1,test_scaffolds
CCN1CC2(CCCCN2C(=O)c2cnn3cccnc23)CC1=O,test_scaffolds
O=C(c1ccccn1)N1CCCC2(CCN(c3ncccn3)CC2)C1,test_scaffolds
O=C(c1cccs1)N1CCCC2(CCN(c3cnccn3)CC2)C1,test_scaffolds
c1ccc(C2COC3(CCN(c4cnccn4)C3)C2)cc1,test_scaffolds
CN(C)C(=O)COC1COC2(CCN(c3ccc(C#N)cc3)C2)C1,test_scaffolds
Cc1ccc(N2CCC3(CC(OCc4csc(C)n4)CO3)C2)nn1,test_scaffolds
Cc1ccc(CN2CCC3(CC(Oc4cccnc4)CO3)C2)s1,test_scaffolds
c1cc(N2CCC3(CC(Nc4cnccn4)CO3)C2)ncn1,test_scaffolds
COCCC1COC2(CCN(c3ccc(F)cc3)CC2)C1,test_scaffolds
COCCC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1,test_scaffolds
COCCC1COC2(CCN(C(=O)CC3CCCC3)CC2)C1,test_scaffolds
Cn1cc(C2COC3(CCN(C(=O)c4ccccn4)CC3)C2)cn1,test_scaffolds
Cn1cc(C2COC3(CCN(C(=O)c4cccnc4)CC3)C2)cn1,test_scaffolds
COC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1,test_scaffolds
CNC(=O)COC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1,test_scaffolds
CNC(=O)COC1COC2(CCN(C(=O)Cc3ccccc3)CC2)C1,test_scaffolds
CN(C)C(=O)COC1COC2(CCN(c3cccc(F)c3)CC2)C1,test_scaffolds
CN(C)C(=O)COC1COC2(CCN(c3ccc(C#N)cc3)CC2)C1,test_scaffolds
c1ccc(OC2COC3(CCN(c4cccnc4)CC3)C2)cc1,test_scaffolds
Cc1ccc(N2CCC3(CC2)CC(Oc2cccnc2)CO3)nn1,test_scaffolds
Cn1cccc1C(=O)N1CCC2(CC1)CC(Oc1cccnc1)CO2,test_scaffolds
CC1COC2(CCCN(c3ccc(C#N)cc3)C2)C1,test_scaffolds
O=C(c1cccc(O)c1)N1CCCC2(CC(c3ccccc3)CO2)C1,test_scaffolds
O=C(c1ccco1)N1CCCC2(CC(OCc3cccnc3)CO2)C1,test_scaffolds
c1cnc(OC2COC3(CCCN(Cc4cccs4)C3)C2)nc1,test_scaffolds
O=C(c1ccsc1)N1CCCC2(CC(Nc3cccnc3)CO2)C1,test_scaffolds
COCCN1CCC2(CCCN(C(=O)c3ccsc3)C2)C1=O,test_scaffolds
Cc1occc1C(=O)N1CCCC2(CCN(c3ccccc3)C2=O)C1,test_scaffolds
O=C(c1ccsc1)N1CCCC2(CCN(c3cccnc3)C2=O)C1,test_scaffolds
CC(C)NC(=O)N1CCCC2(CCN(c3ccsc3)C2=O)C1,test_scaffolds
CCCS(=O)(=O)N1CCCC2(CCN(c3ccsc3)C2=O)C1,test_scaffolds
Cn1cccc1C(=O)N1CCCC2(CCN(c3ccsc3)C2=O)C1,test_scaffolds
O=C(c1ccc[nH]1)N1CCCC2(CCN(c3ccsc3)C2=O)C1,test_scaffolds
Cn1cc(N2CCC3(CCCN(C(=O)CCO)C3)C2=O)cn1,test_scaffolds
Cn1cc(NC2COC3(CCN(Cc4nccs4)CC3)C2)cn1,test_scaffolds
O=C(NCC1CC1)C1CC2(CCCN(c3ncccn3)C2)CO1,test_scaffolds
O=C(NCC1CC1)C1COC2(CCN(c3ncccn3)CC2)C1,test_scaffolds
COCCN1CCOCC12CCN(C(=O)c1ccno1)CC2,test_scaffolds
COCCN1CCOCC12CCN(c1cc(OC)ncn1)CC2,test_scaffolds
Fc1ccccc1N1CCC2(CC1)COCCN2CC1CC1,test_scaffolds
Fc1ccc(N2CCC3(CC2)COCCN3CC2CC2)cc1,test_scaffolds
CNC(=O)CN1CCOCC12CCN(Cc1cnc[nH]1)CC2,test_scaffolds
CNC(=O)CN1CCOCC12CCN(c1cc(OC)ncn1)CC2,test_scaffolds
O=C(C1CC1)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1,test_scaffolds
c1cncc(CN2CCOCC23CCN(c2cnccn2)CC3)c1,test_scaffolds
c1cnc(N2CCCC3(C2)CN(c2ncccn2)CCO3)nc1,test_scaffolds
Cc1cnc(N2CCOC3(CCCN(c4ncccn4)C3)C2)nc1,test_scaffolds
Cn1cc(CN2CCOC3(CCCN(c4ncccn4)C3)C2)cn1,test_scaffolds
Cc1cnc(N2CCOC3(CCCN(c4nccs4)C3)C2)nc1,test_scaffolds
CNC(=O)C1CC12CCN(c1cc(C(F)(F)F)ncn1)C2,test_scaffolds
O=C(NCc1ccco1)C1CC12CCN(C(=O)c1ccc(F)cc1)C2,test_scaffolds
O=C(Nc1cccc(F)c1)C1CC12CCN(C(=O)CCO)C2,test_scaffolds
Cc1cnc(N2CCC3(CC2)CC3C(=O)N(C)C)nc1,test_scaffolds
CNC(=O)C1CCC2(CCN(c3nncs3)CC2)C1,test_scaffolds
CC(C)NC(=O)C1CCC2(CCN(C(=O)c3ccnnc3)CC2)C1,test_scaffolds
O=C(c1ccncc1)N1CCC2(CCCN2c2ncccn2)CC1,test_scaffolds
CN1C(=O)CCC12CCN(C(=O)c1ccnnc1)CC2,test_scaffolds
O=C(C1CC=CC1)N1CCC2(CCC(=O)N2Cc2ccncc2)CC1,test_scaffolds
Cn1cnc(S(=O)(=O)NC2CCC3(CCC(=O)N3)CC2)c1,test_scaffolds
CN1C(=O)CCC12CCC(NS(=O)(=O)c1cn(C)cn1)CC2,test_scaffolds
CN1C(=O)CCC12CCC(NC(=O)c1ccc3[nH]ccc3c1)CC2,test_scaffolds
O=C(Cc1cccs1)NC1CCC2(CCC(=O)N2CC2CC2)CC1,test_scaffolds
O=C(CC1CC1)NC1CCC2(CCC(=O)N2Cc2ccncc2)CC1,test_scaffolds
Cc1cnc(N2CCC3(CC3C(=O)NC3CCC3)C2)nc1,test_scaffolds
COCCN1CCC12CCN(c1nccc(C(F)(F)F)n1)C2,test_scaffolds
O=C(C1CCCO1)N1CCC2(CCN2c2ncccn2)C1,test_scaffolds
Cn1cc(CN2CCOC3(COCCN(c4ncccn4)C3)C2)cn1,test_scaffolds
O=C(CO)N1CCCC2(COCCN(c3cccnc3)C2)C1,test_scaffolds
CS(=O)(=O)N1CCOCC2(CN(C(=O)c3ccc[nH]3)CCO2)C1,test_scaffolds
CN1CCN(Cc2cccnc2)C2(CCN(Cc3ccoc3)C2)C1=O,test_scaffolds
Cc1ccc(CN2CCC3(CC2)C(=O)NCCN3C)s1,test_scaffolds
CN1CC(=O)N(c2cccnc2)CC12CCN(C(=O)c1ccno1)C2,test_scaffolds
CN1CC(=O)N(c2cccc(F)c2)CC12CCN(c1cnccn1)C2,test_scaffolds
CC(=O)N1CC(=O)NCC12CCN(C(=O)Nc1ccccc1)C2,test_scaffolds
N#Cc1ccc(N2CC3(CCN(C(=O)c4ccnnc4)C3)CC2=O)cc1,test_scaffolds
N#Cc1cccc(N2CC3(CCN(C(=O)C4CC=CC4)C3)CC2=O)c1,test_scaffolds
O=C(CC1CC1)N1CCC2(CC(=O)N(c3cccnc3)C2)C1,test_scaffolds
O=C(N1CCCC1)N1CCC2(CC(=O)N(c3ccsc3)C2)C1,test_scaffolds
O=C(c1cc[nH]n1)N1CCC2(CC(=O)N(c3ccsc3)C2)C1,test_scaffolds
Cn1cc(N2CC3(CCN(S(C)(=O)=O)C3)CC2=O)cn1,test_scaffolds
Cn1cc(N2CC3(CCN(C(=O)C4CCCO4)C3)CC2=O)cn1,test_scaffolds
Cc1ccc(N2CC3(CCN(C(=O)NC(C)C)C3)CC2=O)s1,test_scaffolds
Cc1ccc(N2CC3(CCN(C(=O)C4(C#N)CC4)C3)CC2=O)s1,test_scaffolds
CCS(=O)(=O)N1CCC2(CC(=O)N(c3ccc(C)s3)C2)C1,test_scaffolds
c1cnc(N2CCC3(CC2)CCN3c2nccs2)nc1,test_scaffolds
O=C(c1ccsc1)N1CCC2(CC1)CCN2c1nccs1,test_scaffolds
Cc1cnc(N2CCC3(CC2)CCN3c2nccs2)nc1,test_scaffolds
CC(C)C(=O)N1CCC12CCCN(C(=O)c1ccnnc1)C2,test_scaffolds
O=C(c1cc[nH]n1)N1CCC(F)(F)C2(CCN(c3cnccn3)C2)C1,test_scaffolds
N#CC1(C(=O)N2CCC(F)(F)C3(CCN(c4cnccn4)C3)C2)CC1,test_scaffolds
CC(=O)N1CCCCC12CCN(C(=O)c1ccsc1)CC2,test_scaffolds
CC(=O)N1CCOCC2(CCN(C(=O)Cc3cccc(F)c3)CC2)C1,test_scaffolds
CC(=O)N1CCOCC2(CCN(C(=O)Cc3ccc(F)cc3)CC2)C1,test_scaffolds
Cc1nnc(NCC2COC3(COCCN(S(C)(=O)=O)C3)C2)o1,test_scaffolds
CCOCC1CC2(COCCN2C(=O)c2ccc3c(c2)OCO3)CO1,test_scaffolds
Cc1cnc(N2CC3(CCN3C(=O)c3cnn(C)c3)C2)nc1,test_scaffolds
O=C(c1ccncc1)N1CCC2(CC1)CNc1ccccc12,test_scaffolds
O=C(c1ccno1)N1CCC2(CC1)C(=O)Nc1ccccc12,test_scaffolds
CCOC1CCC2(CCN(C(=O)c3c[nH]cn3)CC2)c2ccccc21,test_scaffolds
CC1CCC2(CCN(C(N)=O)CC2)c2ccccc21,test_scaffolds
CCCCC(=O)NC1CC2(CCN(C(C)=O)CC2)Oc2ccccc21,test_scaffolds
CNC(=O)CC1CC2(CCN(C(=O)C(C)C)CC2)Oc2ccccc21,test_scaffolds
CC(C)N1CC2(CCOCC2)c2cc(NC(=O)C3CC3)ccc21,test_scaffolds
O=C(c1csnn1)N1CCC2(CC1)OCCNc1ccccc12,test_scaffolds
CC(C)N1CC2CN(C(=O)c3c[nH]cn3)CC2C1=O,test_scaffolds
C=CCN1CC2CN(C(=O)c3c[nH]cn3)CC2C1=O,test_scaffolds
CCc1cnc(N2CC3CN(c4cccnc4)C(=O)C3C2)nc1,test_scaffolds
COc1cc(N2CC3CN(c4cccnc4)C(=O)C3C2)ncn1,test_scaffolds
Cc1occc1C(=O)N1CC2CN(c3cncnc3)C(=O)C2C1,test_scaffolds
CCc1cnc(N2CC3CN(Cc4cccc(C)n4)C(=O)C3C2)nc1,test_scaffolds
Cn1cc(N2CC3CN(S(C)(=O)=O)CC3C2=O)cn1,test_scaffolds
Cn1cc(N2CC3CN(C(=O)CO)CC3C2=O)cn1,test_scaffolds
Cn1cnc(C(=O)N2CC3CN(C(=O)c4ccncc4)CC3C2)c1,test_scaffolds
COCCN1C(=O)CC2C1CCN2C(=O)c1occc1C,test_scaffolds
COCCN1C(=O)CC2C1CCN2C(=O)c1ccc(C)o1,test_scaffolds
COCCN1C(=O)CC2C1CCN2C(=O)NCc1ccccc1,test_scaffolds
O=C1CC2C(CCN2c2ncc(F)cn2)N1CC1CC1,test_scaffolds
O=C1CC2C(CCN2C(=O)c2csnn2)N1CC1CC1,test_scaffolds
Cn1ccnc1C(=O)N1CC2CCN(c3cccnc3)CC2C1,test_scaffolds
Cc1ccc(N2CCC3CN(C(=O)c4ccoc4)CC3C2)nn1,test_scaffolds
O=C(C1CCCCC1)N1CC2CCN(c3cnccn3)CC2C1,test_scaffolds
Cc1cnc(N2CCCC3CN(S(C)(=O)=O)CC32)nc1,test_scaffolds
CC(=O)N1CC2CCCN(c3ncc(C)cn3)C2C1,test_scaffolds
O=C1COC2CN(S(=O)(=O)c3ccc(F)cc3)CC2N1,test_scaffolds
O=C1COC2CN(C(=O)CCc3ccccc3)CC2N1,test_scaffolds
O=C1COC2CN(S(=O)(=O)c3cccc(F)c3)CC2N1,test_scaffolds
CCN1C(=O)COC2CN(C(=O)CCc3ccccc3)CC21,test_scaffolds
CC(C)CN1C(=O)COC2CN(c3nncs3)CC21,test_scaffolds
Cc1cccc(CN2C(=O)COC3CN(C(=O)C4CCCO4)CC32)c1,test_scaffolds
CC(C)N1CCOC2CN(c3ccc(C#N)cc3)CC21,test_scaffolds
COCCN1CCOC2CN(c3ccc(C#N)cc3)CC21,test_scaffolds
COc1cc(N2CC3OCCN(CC4CC4)C3C2)ncn1,test_scaffolds
O=C(Cc1ccccc1)N1CC2OCCN(CC3CC3)C2C1,test_scaffolds
CNC(=O)CN1CCOC2CN(c3ccc(C#N)cc3)CC21,test_scaffolds
Cn1cc(CN2CC3OCCN(CC4CCCO4)C3C2)cn1,test_scaffolds
Cc1noc(C)c1CN1CCOC2CN(Cc3ccoc3)CC21,test_scaffolds
Cc1noc(C)c1CN1CCOC2CN(C(=O)C3CCCO3)CC21,test_scaffolds
c1cncc(N2CCOC3CN(Cc4cnc[nH]4)CC32)c1,test_scaffolds
O=C(c1ccc(O)cc1)N1CC2OCCN(c3cnccn3)C2C1,test_scaffolds
c1cnc(N2CCOC3CN(Cc4cc[nH]n4)CC32)cn1,test_scaffolds
O=C(c1ccc[nH]1)N1CC2OCCN(c3cnccn3)C2C1,test_scaffolds
O=C(c1ccco1)N1CCOC2CN(c3cccc(F)c3)CC21,test_scaffolds
O=C(CC1CC1)N1CC2CCN(Cc3cccnc3)C(=O)C2C1,test_scaffolds
O=C1C2CN(c3ncc(F)cn3)CC2CCN1Cc1ccncc1,test_scaffolds
Cc1cnc(N2CC3CCN(Cc4ccncc4)C(=O)C3C2)nc1,test_scaffolds
O=C(c1cccnc1)N1CC2CCN(c3cccnc3)C(=O)C2C1,test_scaffolds
O=C(c1cnccn1)N1CC2CCN(c3cccnc3)C(=O)C2C1,test_scaffolds
O=C(c1ccnnc1)N1CC2CCN(c3cncnc3)C(=O)C2C1,test_scaffolds
O=C(Cc1ccsc1)N1CCC2OCCN(CC3CC3)C2CC1,test_scaffolds
CS(=O)(=O)N1CCOC2CCN(C(=O)c3cccnc3)CCC21,test_scaffolds
CCOC1CC2CN(C(=O)c3cnc(C)cn3)CCN2C1,test_scaffolds
C=CCOC1CC2CN(C(=O)c3cnc(C)cn3)CCN2C1,test_scaffolds
O=C(c1cnccn1)N1CCC2CN(c3ncccn3)CCOC2C1,test_scaffolds
CS(=O)(=O)N1CCOC2CN(C(=O)c3ccccc3)CCC2C1,test_scaffolds
Cn1cc(CN2CCOC3C(CO)CCC32)cn1,test_scaffolds
C=CCOCC1CCC2C1OCCN2C(=O)c1ccoc1C,test_scaffolds
O=C(c1ccsc1)N1CCOC2C(CNc3ncccn3)CCC21,test_scaffolds
c1cncc(NCC2CCC3C2OCCN3Cc2ccoc2)c1,test_scaffolds
Cc1cnnn1CC1CCC2C1OCCN2C(=O)c1ccco1,test_scaffolds
CCOCC1CC2OCCN(C(=O)c3ccc[nH]3)C2C1,test_scaffolds
CCOCC1CC2OCCN(C(=O)c3sccc3C)C2C1,test_scaffolds
CCOCC1CC2OCCN(C(=O)c3ccc4c(c3)OCO4)C2C1,test_scaffolds
CCOCC1CC2OCCN(C(=O)c3ccc4ccccc4c3)C2C1,test_scaffolds
C=CCOCC1CC2OCCN(C(=O)c3ccoc3)C2C1,test_scaffolds
C=CCOCC1CC2OCCN(C(=O)c3ccc[nH]3)C2C1,test_scaffolds
O=C(N1CCCC1)N1CCC2C1CCN2c1nncs1,test_scaffolds
CNC(=O)C12CCCN(c3ncccn3)C1CN(c1ccncn1)C2,test_scaffolds
COCCN1C(=O)CCC2C1CCN2S(=O)(=O)C1CC1,test_scaffolds
Cn1cccc1C(=O)NCC1CC2CN(Cc3nccs3)CC2O1,test_scaffolds
O=C(CO)N1CC2c3ccccc3C(N3CCOCC3)C2C1,test_scaffolds
CCC(=O)N1CC2=C(C1)C1CN(CC)S(=O)(=O)C1CC2,test_scaffolds
O=C(C1C2CC1N(C(=O)c1ccc[nH]1)C2)N1CCOCC1,test_scaffolds
O=S(=O)(C1CC1)N1CC2CCC(C1)N2Cc1nccs1,test_scaffolds
CC(C)CN1CC2CN(C(=O)NCc3ccccc3)CC(C1)O2,test_scaffolds
N#Cc1cccc(C(=O)N2C3CCC2C(NC(=O)c2ccno2)C3)c1,test_scaffolds
CNC(=O)C1CC2CN(C(=O)NC3CCCC3)CC1O2,test_scaffolds
CN(C)C(=O)C1CC2CN(S(=O)(=O)Cc3ccccc3)CC1O2,test_scaffolds
CN(C)C(=O)C1CC2CN(S(=O)(=O)c3cccnc3)CC1O2,test_scaffolds
N#Cc1cccc(C(=O)N2CC3CCC2C3OCc2ccccn2)c1,test_scaffolds
Cn1nc(C#N)c2c1CN(C(=O)CC1CC1)CCC2,test_scaffolds
Cc1nc(C)c2c(n1)CCN(Cc1ccncc1)CC2,test_scaffolds
Cc1nc(N2CCCC2)nc2c1CCN(c1ncc(F)cn1)CC2,test_scaffolds
Cc1nc(N2CCCC2)nc2c1CCN(C(=O)c1cnoc1C)CC2,test_scaffolds
Cc1cnc(N2CCc3nc(N4CCCC4)nc(C)c3CC2)nc1,test_scaffolds
Cc1nc(-c2ccc(F)cc2)nc2c1CCN(C(=O)C1CC1)CC2,test_scaffolds
Cc1ccc(N2CCc3nc(N4CCOCC4)nc(C)c3CC2)nn1,test_scaffolds
Cc1ncnc2c1CCN(C(=O)c1cccc(C(F)(F)F)c1)CC2,test_scaffolds
CCc1ncnc2c1CCN(c1ncc(F)cn1)CC2,test_scaffolds
CS(=O)(=O)N1CCc2ncnc(-c3ccc(F)cc3)c2CC1,test_scaffolds
Cc1oncc1C(=O)N1CCc2ncnc(-c3ccsc3)c2CC1,test_scaffolds
CCCS(=O)(=O)N1CCc2ncnc(-c3ccccc3)c2CC1,test_scaffolds
O=S(=O)(c1ccccc1)N1CCc2ncnc(NC3CC3)c2CC1,test_scaffolds
CC(C)Nc1ncnc2c1CCN(C(=O)c1cccc(C#N)c1)CC2,test_scaffolds
COc1ncnc2c1CCN(c1ncccn1)CC2,test_scaffolds
CC(C)Oc1ncnc2c1CCN(Cc1ccncc1)CC2,test_scaffolds
CCN(CC)c1ncnc2c1CCN(C(=O)C1CC=CC1)CC2,test_scaffolds
Cc1ccc(Nc2ncnc3c2CCN(C(=O)c2ccno2)CC3)cc1,test_scaffolds
O=C(c1cc[nH]n1)N1CCc2c(CNc3ncccn3)n[nH]c2C1,test_scaffolds
Cn1nc(CNc2ncccn2)c2c1CN(Cc1cccs1)CC2,test_scaffolds
O=C(c1cscn1)N1CCn2nnc(COCC3CC3)c2C1,test_scaffolds
O=C(c1cc[nH]n1)N1CCn2nnc(COCC3CC3)c2C1,test_scaffolds
O=C(c1ccncc1)N1CCn2nnc(COc3cccnc3)c2C1,test_scaffolds
O=C(c1ccno1)N1CCn2nnc(COCc3cccnc3)c2C1,test_scaffolds
O=C(c1cc[nH]n1)N1CCCn2nnc(COCCO)c2C1,test_scaffolds
O=C(c1ccc[nH]1)N1CCCn2nnc(COCC3CC3)c2C1,test_scaffolds
c1cncc(N2CCCn3nnc(COCC4CC4)c3C2)c1,test_scaffolds
O=C(C1CCOC1)N1CCCn2nnc(COc3ccccn3)c2C1,test_scaffolds
O=C(c1ccc[nH]1)N1CCCn2nnc(COc3cccnc3)c2C1,test_scaffolds
c1ccc(OCc2nnc3n2CCN(c2ncccn2)C3)nc1,test_scaffolds
Fc1cnc(N2CCn3c(COc4ccccn4)nnc3C2)nc1,test_scaffolds
Cn1nc(Cn2cccc2)c2c1CN(C(=O)CC#N)C2,test_scaffolds
CC(C)n1nc(Cn2cccc2)c2c1CN(S(C)(=O)=O)C2,test_scaffolds
Cc1noc(C)c1CN1CCc2nnc(CO)n2CC1,test_scaffolds
CCOCc1nnc2n1CCN(C(=O)c1cc[nH]n1)CC2,test_scaffolds
O=C(c1cc[nH]n1)N1CCCn2nnc(CNc3cccnc3)c2C1,test_scaffolds
Cc1nc(CN2CCc3onc(CN4CCOCC4)c3C2)cs1,test_scaffolds
COCc1nn(C)c2c1CN(C(=O)c1ccno1)CC2,test_scaffolds
COCc1nn(CC2CC2)c2c1CN(Cc1ccco1)CC2,test_scaffolds
COCc1nn(CC2CC2)c2c1CN(C(=O)c1ccc[nH]1)CC2,test_scaffolds
COCc1nn(CC2CC2)c2c1CN(C(=O)c1c[nH]cn1)CC2,test_scaffolds
C=CCOCc1nn(CC2CC2)c2c1CN(C(=O)c1ccc[nH]1)CC2,test_scaffolds
NC(=O)N1CCc2c(c(COc3cncnc3)nn2CC2CC2)C1,test_scaffolds
COCCN1CCc2nnc(CN3CCCC3=O)n2CC1,test_scaffolds
O=C(c1ccsc1)N1CCCn2cnc(CO)c2C1,test_scaffolds
COCc1ncn2c1CN(C(=O)c1ccsc1)CCC2,test_scaffolds
CC(C)OCc1ncn2c1CN(C(=O)COc1ccccc1)CCC2,test_scaffolds
C=CCOCc1ncn2c1CN(C(=O)c1ccsc1)CCC2,test_scaffolds
Fc1cnc(N2CCCn3cnc(COCC4CC4)c3C2)nc1,test_scaffolds
c1ccc(OCc2noc3c2CN(c2ncccn2)CC3)nc1,test_scaffolds
COCc1ncn2c1CN(C(=O)Cc1cccs1)CC2,test_scaffolds
COCc1ncn2c1CN(S(=O)(=O)c1ccc(C)cc1)CC2,test_scaffolds
Cc1cncc(C(=O)N2CCn3cnc(COCC4CC4)c3C2)c1,test_scaffolds
O=C(Cc1cccc(F)c1)N1CCn2cnc(COCC3CC3)c2C1,test_scaffolds
Cc1ccc(C(=O)N2CCn3cnc(COCC4CC4)c3C2)cn1,test_scaffolds
NC(=O)N1Cc2[nH]nc(COc3cccnc3)c2C1,test_scaffolds
COCCC(=O)N1Cc2[nH]nc(COc3cccnc3)c2C1,test_scaffolds
C=CCOCc1cncc2c1CCN(Cc1ccoc1)C2,test_scaffolds
CNC(=O)c1cc2c(nc1N(C)C)CCN(c1ncc(F)cn1)CC2,test_scaffolds
CNC(=O)c1cc2c(nc1NC(C)C)CCN(c1ncccn1)CC2,test_scaffolds
CCn1c2c(ccc1=O)CC(NC(=O)c1ccc3[nH]ccc3c1)CC2,test_scaffolds
O=c1cc(CN2CCCC2)nc2n1CCCN(Cc1ccco1)C2,test_scaffolds
Cc1ccc(CN2Cc3cnn(C)c3C(COCC3CC3)C2)o1,test_scaffolds
C=CCOCC1c2nnn(C)c2CCN1Cc1nccs1,test_scaffolds
CC(=O)N1CCC(c2nc3ccc(NC4CCC4)cn3n2)CC1,test_scaffolds
CS(=O)(=O)N1CC(c2ncn3ccccc23)C1,test_scaffolds
CC(C)NC(=O)N1CC(c2ncn3cc(-c4cnn(C)c4)ccc23)C1,test_scaffolds
CC(=O)NCC(=O)N1Cc2cc(C#N)ccc2C1c1cnco1,test_scaffolds
O=C(c1c[nH]cn1)N1Cc2cc(-c3cc[nH]n3)ccc2C1c1cnco1,test_scaffolds
CC(=O)N1CCC(n2cccn2)c2cc(NC3CCOC3)ccc21,test_scaffolds
Cc1cc(C2c3ccccc3CCCN2C(=O)c2cc[nH]n2)ccn1,test_scaffolds
CCC(=O)N1CCCC(C2C(=O)Nc3ccccc32)C1,test_scaffolds
Cc1ccc(N2CCC3(CC2)CC(c2ccccc2)C(=O)N3C)nn1,test_scaffolds
CN1C(=O)C(c2cccnc2)CC12CCN(c1ncc(F)cn1)CC2,test_scaffolds
COc1cc(N2CCC(OC)C2Cc2ccccc2)ncn1,test_scaffolds
CCS(=O)(=O)N1CCC(O)C1Cc1cnn(C)c1,test_scaffolds
Cc1ccc(N2CCC(NS(C)(=O)=O)C2Cc2ccccc2)nn1,test_scaffolds
CCC1=NC2(CCC(C(=O)NCc3ccco3)CC2)C(=O)N1C,test_scaffolds
O=C(c1cnccn1)N1CCn2c(Cn3cncn3)cnc2C1,test_scaffolds
CCNC(=O)N1CC2Cc3nn(C(C)C)c(-c4ccncc4)c3C2C1,test_scaffolds
CCN(C)C(=O)c1ccc2ccc(N(C)c3ccc(F)cc3)n2c1,test_scaffolds
COCCN1CCCc2sc(C(=O)NC3CC3)nc21,test_scaffolds
Cn1c(C(=O)NC2CC2)nc2c1CCN(c1ncccn1)C2,test_scaffolds
Cc1cc(NC(=O)c2nc3c(n2C)CCN(S(C)(=O)=O)C3)ccn1,test_scaffolds
CC(C)c1nc(-c2cc(C(=O)NC3CC3)c3ccccn23)cs1,test_scaffolds
CCN(C)C(=O)c1ccnn1-c1ccc2ccc(-c3ccncc3)cn12,test_scaffolds
CCCNC(=O)c1ccn(-c2ccc3ccc(-c4cnn(C)c4)cn23)n1,test_scaffolds
CN(C)C(=O)c1ccn(-c2ccc3ccc(-c4cnn(C)c4)cn23)n1,test_scaffolds
O=C(C1CC1)N1CCC(c2nc3ccc(-c4ccccc4)cn3n2)CC1,test_scaffolds
CC(=O)N1CCC2(CC1)CN(C(=O)c1ccc3c(c1)OCCO3)C2,test_scaffolds
CC(=O)N1CC2c3ccccc3C(NC(=O)C3CC3)C2C1,test_scaffolds
CN1CCOC2(CCCN(C(=O)c3ccccc3)C2)C1,test_scaffolds
CC(=O)N1CCCC2(CN(Cc3cccnc3)CCO2)C1,test_scaffolds
CC(=O)N1CCOC2(CCCN(C(=O)c3ccc(Cl)cc3)C2)C1,test_scaffolds
CCOC(=O)N1CCC2(CC1)NC(=O)c1ccccc12,test_scaffolds
CS(=O)(=O)N1CC2CN(C(=O)c3ccco3)CC2C1,test_scaffolds
Cc1cnc(N2CCC3C2CCN3c2ccc(C)nn2)nc1,test_scaffolds
Cc1cnc(N2CCC3C2CCN3c2nncs2)nc1,test_scaffolds
Cc1noc(C)c1CN1CC(NC(=O)c2cscn2)C2COCC21,test_scaffolds
Cc1cccc(CN2CCOC3C(OCC4CCOCC4)CCC32)c1,test_scaffolds
COC1C2CCC1N(C(=O)COc1ccc(F)cc1)CCO2,test_scaffolds
c1ccc(CN2CCc3c(COCc4cccnc4)cncc3C2)nc1,test_scaffolds
CCc1cnc(N2CCc3c(CNS(C)(=O)=O)cncc3C2)nc1,test_scaffolds
Cc1cnc(NC2CCc3c(ccc(=O)n3Cc3cccnc3)C2)nc1,test_scaffolds
COCC1c2nnn(C)c2CCN1Cc1scnc1C,test_scaffolds
Cn1nnc2c1CCN(C(=O)C1CCC1)C2COCc1ccccc1,test_scaffolds
CNC(=O)c1cnc2n1CCN(C(=O)C1CC1C)C2,test_scaffolds
CNC(=O)c1cnc2n1CCN(C(=O)CNC(C)=O)C2,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)c2ccno2)C1Cc1ccccc1,test_scaffolds
CCOc1cccc(C(=O)N2CC3CC(C)OC3C2)c1,test_scaffolds
Cc1nc(C2CC3CN(C(=O)c4cc(C)c(C)s4)CC3O2)no1,test_scaffolds
CCC(=O)N1CCC2(CC1)CN(c1ccccc1)C2=O,test_scaffolds
O=C1CC2(CCCCN2C(=O)Cc2ccccc2)CN1c1cccnc1,test_scaffolds
CCC1COC2(CCN(c3ccc(C#N)cc3)C2)C1,test_scaffolds
O=C(c1ccc2cc[nH]c2c1)N1CCC2(CC(c3ccccc3)CO2)C1,test_scaffolds
COC1COC2(CCN(C(=O)c3cnc4ccccc4c3)C2)C1,test_scaffolds
COC1COC2(CCN(c3ccc(C#N)cc3)C2)C1,test_scaffolds
Cc1ccc(C(=O)N2CCC3(CC(OCC4CC4)CO3)C2)cn1,test_scaffolds
CNC(=O)COC1COC2(CCN(c3ccc(C#N)cc3)C2)C1,test_scaffolds
COCCC1COC2(CCN(c3cnccn3)CC2)C1,test_scaffolds
Cn1cc(NC2COC3(CCN(c4ccc(C#N)cc4)CC3)C2)cn1,test_scaffolds
O=C(NCC1CC1)C1CC2(CCCN(C(=O)c3ccno3)C2)CO1,test_scaffolds
O=C(c1cc[nH]n1)N1CCC2(CCCN2c2ncccn2)CC1,test_scaffolds
Cn1ccc(C(=O)N2CCC3(CCCN3c3ncccn3)CC2)n1,test_scaffolds
O=C(c1ccncc1F)N1CCC2(CCCN2c2ncccn2)CC1,test_scaffolds
O=C1CCC2(CCC(Nc3ncccn3)CC2)N1Cc1ccncc1,test_scaffolds
O=C(c1cccs1)N1CCC2(CCN2c2ncccn2)C1,test_scaffolds
CNC(=O)N1CC(=O)NCC12CCN(C(=O)Nc1ccccc1)C2,test_scaffolds
Cn1cc(N2CC3(COCCN(C(=O)C4CCC4)C3)OCC2=O)cn1,test_scaffolds
CC1CCC2(CCN(S(C)(=O)=O)CC2)c2ccccc21,test_scaffolds
CC1CCC2(CCN(C(=O)c3cc[nH]n3)CC2)c2ccccc21,test_scaffolds
Cc1cccc(CN2CC3CN(c4ncc(F)cn4)CC3C2=O)n1,test_scaffolds
CNC(=O)CN1CCOC2CN(c3cccc(F)c3)CC21,test_scaffolds
COc1cc(N2CC3OCCN(Cc4ccncc4)C3C2)ncn1,test_scaffolds
O=C(Cc1cccnc1)N1CC2OCCN(c3ncccn3)C2C1,test_scaffolds
O=C1C2CN(c3ncccn3)CC2CCN1Cc1ccncc1,test_scaffolds
COCC1CC2OCCN(C(=O)c3ccc4c(c3)OCO4)C2C1,test_scaffolds
CCOCC1CC2OCCN(Cc3cccc(C#N)c3)C2C1,test_scaffolds
Cn1nc(C#N)c2c1CN(C(=O)c1nc[nH]n1)CCC2,test_scaffolds
Cc1nc(N2CCCC2)nc2c1CCN(C(=O)c1ccsc1)CC2,test_scaffolds
CCOCc1nnn2c1CN(C(=O)c1cc[nH]n1)CCC2,test_scaffolds
COCc1ncn2c1CN(S(=O)(=O)c1ccc(F)cc1)CC2,test_scaffolds
COC1CCN(c2ccc(C)nn2)C1Cc1ccccc1,test_scaffolds
COCCN(C)C(=O)c1cc2c(c3ccccc3n2C)n1CCOC,test_scaffolds
CC(C)NC(=O)c1ccn(-c2ccc3ccc(-c4cnn(C)c4)cn23)n1,test_scaffolds
O=C(Cc1cccnc1)N1CCCC1c1nnn2cc(C3CC3)ccc12,test_scaffolds
Cc1cc(C(=O)N2CC3NCc4ccccc4C3C2)nn1C,test_scaffolds
CN1CCOC2(CCCN(C(=O)c3ccccc3C(F)(F)F)C2)C1,test_scaffolds
CC(=O)N1CCC2(CCN(c3ccccc3)CC2)C1,test_scaffolds
COC(=O)N1CCC2(CC1)NC(=O)c1ccccc12,test_scaffolds
Cc1oncc1C(=O)N1CCC2(CCN(C)C2=O)CC1,test_scaffolds
Cc1ccc(N2CCC3(CCN(c4ccsc4)C3=O)C2)nn1,test_scaffolds
O=C1CC2C(CCN2S(=O)(=O)Cc2ccccc2)N1CC1CC1,test_scaffolds
COc1cc(N2CCC3C2CC(=O)N3c2cnn(C)c2)ncn1,test_scaffolds
COc1ccc(S(=O)(=O)N2CC(OC)C3COCC32)cc1,test_scaffolds
C=CCN1C(=O)CCC2C1CCN2C(=O)c1ccc2[nH]ccc2c1,test_scaffolds
Cc1occc1C(=O)N1CC2CCCOC2C(NS(C)(=O)=O)C1,test_scaffolds
O=C(NC1CN(c2nncs2)CC2CCCOC21)c1ccnnc1,test_scaffolds
O=C(c1ccnnc1)N1CCc2ccc(=O)n(CC3CC3)c2CC1,test_scaffolds
CCS(=O)(=O)N1CCn2cc(Cn3cncn3)nc2C1,test_scaffolds
CC(C)CN1CCCn2c(nc(CNC(=O)c3ccno3)cc2=O)C1,test_scaffolds
Cn1cc2c(n1)C(CNC(=O)N1CCCC1)OCC2,test_scaffolds
C=CCOCC1c2nnn(C)c2CCN1Cc1ccc2c(c1)OCO2,test_scaffolds
Cn1cc(-c2nnn3c2COC(CNC(=O)c2ccccn2)C3)cn1,test_scaffolds
Cc1nnn2c1COCC(CNc1ncccn1)C2,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)c2ccc[nH]2)C1Cc1ccccc1,test_scaffolds
O=C1COC2(CCN(Cc3nccs3)CC2)CN1c1cccnc1,test_scaffolds
CC1CN(C(=O)c2ccc[nH]2)CC12CCN(c1cccnc1)C2=O,test_scaffolds
Cc1noc(C2CC3CN(C(=O)c4cccs4)CCC3O2)n1,test_scaffolds
O=C1CC2(CCCCN2C(=O)c2ccco2)CN1c1cccnc1,test_scaffolds
O=C1CC2(CCCCN2C(=O)C2CCC2)CN1Cc1ccccc1,test_scaffolds
Cc1noc(C)c1C(=O)N1CCC2(CC(c3ccccc3)CO2)C1,test_scaffolds
O=C(c1c[nH]cn1)N1CCC2(CC(Nc3ncccn3)CO2)C1,test_scaffolds
Cc1ccc(N2CCC3(CC2)CC(c2cccnc2)CO3)nn1,test_scaffolds
O=C(c1ccc[nH]1)N1CCC2(CC1)CC(Oc1cccnc1)CO2,test_scaffolds
CC1COC2(CCCN(C(=O)Cc3cccnc3)C2)C1,test_scaffolds
CCC1COC2(CCCN(C(=O)c3ccno3)C2)C1,test_scaffolds
CN(C)C(=O)COC1COC2(CCCN(c3ccc(C#N)cc3)C2)C1,test_scaffolds
c1ccc(N2CCCC3(CC(n4cnnc4)CO3)C2)cc1,test_scaffolds
Cc1noc(C)c1CN1CCOCC12CCN(c1cccnc1)CC2,test_scaffolds
c1cncc(N2CCCC3(C2)CN(C2CCOCC2)CCO3)c1,test_scaffolds
Cc1noc(C)c1C(=O)NC1CCC2(CCC(=O)N2C)CC1,test_scaffolds
O=C(NC1CC1)N1CCCC2(COCCN(c3nccs3)C2)C1,test_scaffolds
CCN1CCNC(=O)C12CCN(Cc1cccs1)CC2,test_scaffolds
CCN1CCNC(=O)C12CCN(Cc1ccc(C)s1)CC2,test_scaffolds
CCCS(=O)(=O)N1CCC2(CC(=O)N(c3ccc(C)s3)C2)C1,test_scaffolds
CS(=O)(=O)N1CCC2(CC1)COCCN(c1cccnc1)C2,test_scaffolds
CCS(=O)(=O)N1CCC2(CC1)COCCN(c1cccnc1)C2,test_scaffolds
O=C(CO)N1CCC2(CCc3ccc(-c4ccncc4)cc32)CC1,test_scaffolds
CC1CCC2(CCN(C(=O)c3c[nH]cn3)CC2)c2ccccc21,test_scaffolds
O=C(c1cc[nH]n1)N1CC2CN(c3cccnc3)C(=O)C2C1,test_scaffolds
O=C1CC2C(CCN2C(=O)c2cc[nH]n2)N1CC1CC1,test_scaffolds
O=C1COC2CN(S(=O)(=O)c3ccccc3)CC2N1,test_scaffolds
Cc1noc(C)c1CN1CCOC2CN(C(=O)C(C)C)CC21,test_scaffolds
O=C(c1ccno1)N1CC2CCN(Cc3cccnc3)C(=O)C2C1,test_scaffolds
O=C(c1nc[nH]n1)N1CCC2OCCN(CC3CC3)C2CC1,test_scaffolds
CNC(=O)C1CC2CN(S(=O)(=O)Cc3ccccc3)CC1O2,test_scaffolds
Cc1nc(-c2ccccc2)nc2c1CCN(C(=O)C1(C#N)CC1)CC2,test_scaffolds
COc1ncnc2c1CCN(Cc1ccc3c(c1)OCO3)CC2,test_scaffolds
O=C(C1CC1)N1CCc2c(CNc3nccs3)n[nH]c2C1,test_scaffolds
Cn1nc(Cn2cccc2)c2c1CN(S(C)(=O)=O)C2,test_scaffolds
Cc1ccc(C)n1Cc1noc2c1CN(C(=O)C1CC1)CC2,test_scaffolds
Cn1nc(COc2cncnc2)c2c1CCN(c1cnccn1)C2,test_scaffolds
Cc1nc(COCc2n[nH]c3c2CN(c2ncccn2)C3)cs1,test_scaffolds
CS(=O)(=O)NC1CC2CC1N(C(=O)Cc1ccsc1)C2,test_scaffolds
O=C(NCC(O)(c1ccco1)C1CC1)Nc1c(F)cccc1F,test_scaffolds
COCC(=O)N1CCc2nc(NC(=O)c3ccsc3)sc2C1,test_scaffolds
Cc1cc(C(=O)NCC(O)c2cn(C)c3ccccc23)no1,test_scaffolds
Cc1cc(C(=O)NCC(O)c2cn(C)c3ccccc23)c(C)o1,test_scaffolds
Cn1cc(C(O)CNS(=O)(=O)c2cccnc2)c2ccccc21,test_scaffolds
CCCS(=O)(=O)N1CCC(c2nnc(-c3ccsc3)o2)CC1,test_scaffolds
Cc1cncnc1N1CCN(C(=O)Nc2ccc3c(c2)OCO3)CC1,test_scaffolds
O=C(Cc1ccccc1Cl)NCCc1ccoc1,test_scaffolds
O=C(Cc1cccc2ccccc12)NCCc1ccoc1,test_scaffolds
O=C(NCCc1ccoc1)C1(c2ccccc2)CCOCC1,test_scaffolds
CC(C)Sc1ccc(CC(=O)NCCc2ccoc2)cc1,test_scaffolds
O=C(Cn1cnc2ccccc21)N1CCC(Oc2ccccn2)CC1,test_scaffolds
O=C(c1ccc(=O)[nH]c1)N1CCC(Oc2ncccc2Cl)CC1,test_scaffolds
Cc1noc(Cc2ccccc2NC(=O)c2cccs2)n1,test_scaffolds
Cc1noc(Cc2ccccc2NC(=O)c2cc(C)oc2C)n1,test_scaffolds
Cc1noc(Cc2ccccc2NC(=O)Nc2cccs2)n1,test_scaffolds
Cc1ccccc1OCC(=O)N(Cc1ccco1)C1CCOCC1,test_scaffolds
O=C(COc1ccc(F)cc1)N(Cc1ccco1)C1CCOCC1,test_scaffolds
O=C(c1cnc2ccccc2n1)N(Cc1ccco1)C1CCOCC1,test_scaffolds
O=C(CCSc1ccccc1)N(Cc1ccco1)C1CCOCC1,test_scaffolds
Cc1cc(C(=O)NCCC(O)c2cc3ccccc3o2)c(C)o1,test_scaffolds
Cc1csc(C(=O)NCCC(O)c2cc3ccccc3o2)c1,test_scaffolds
O=C(NCCC(O)c1cc2ccccc2o1)c1ccoc1,test_scaffolds
Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1,test_scaffolds
O=S(=O)(NCCC(O)c1cc2ccccc2o1)c1ccccc1F,test_scaffolds
COC(CNC(=O)c1ccoc1)c1ccsc1,test_scaffolds
O=C(N=c1[nH]c2ccccc2[nH]1)c1ccc(-n2cncn2)nn1,test_scaffolds
O=C(c1ccc(-n2cncn2)nn1)N1CCN(c2ncccn2)CC1,test_scaffolds
O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(-n2cncn2)nn1,test_scaffolds
Cc1cc(C)cc(OCCNC(=O)c2ccc(-n3cncn3)nn2)c1,test_scaffolds
Cc1cccc2sc(NC(=O)c3ccc(-n4cncn4)nn3)nc12,test_scaffolds
Cc1cc(C(=O)NCCn2nc(-n3cncn3)ccc2=O)c(C)o1,test_scaffolds
O=C(Cc1ccccc1F)NCCn1nc(-n2cncn2)ccc1=O,test_scaffolds
Cn1nc(-c2ccccc2)cc1C(=O)Nc1cc(-n2ccnc2)ncn1,test_scaffolds
O=C(Nc1ccccc1)Nc1cc(-n2cncn2)ncn1,test_scaffolds
CC(C)(C)c1ccc(NC(=O)Nc2cc(-n3cncn3)ncn2)cc1,test_scaffolds
O=C(N1Cc2cncnc2C1)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
Cn1cc(C(=O)Nc2cccc(N3CCCCC3=O)c2)nn1,test_scaffolds
Cc1nsc(C(=O)NCCc2ccc(Cl)cc2)n1,test_scaffolds
Cc1nsc(C(=O)NCCc2ccc(F)cc2)n1,test_scaffolds
Cc1nsc(C(=O)NCCCn2ncccc2=O)n1,test_scaffolds
Cc1nc(N2CCCC2)nc(C)c1NC(=O)C1CCCC1,test_scaffolds
Cc1nc(N2CCCC2)nc(C)c1NC(=O)c1cccnc1,test_scaffolds
Cc1nc(N2CCOCC2)nc(C)c1NC(=O)c1ccncc1,test_scaffolds
COc1ncc(NC(=O)Nc2ccc3ccccc3c2)c(OC)n1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCCn1ccc(-c2ccncc2)n1,test_scaffolds
O=C(NCCn1ccc(-c2ccccn2)n1)c1ccccc1,test_scaffolds
Cc1cc(C(=O)NCCn2ccc(-c3ccccn3)n2)c(C)o1,test_scaffolds
O=C(CCc1ccccc1)NCCn1ccc(-c2ccccn2)n1,test_scaffolds
COc1ccccc1C(=O)NCCn1ccc(-c2ccccn2)n1,test_scaffolds
O=C(NCCn1ccc(-c2ccccn2)n1)c1c(F)cccc1F,test_scaffolds
O=C(NCCn1ccc(-c2ccccn2)n1)c1ccc(F)c(F)c1,test_scaffolds
CCOc1ccc(C(=O)NCCn2ccc(-c3ccccn3)n2)cc1,test_scaffolds
CSc1ccccc1C(=O)NCCn1ccc(-c2ccccn2)n1,test_scaffolds
O=C(NCCn1ccc(-c2ccccn2)n1)c1ccc(F)cc1Cl,test_scaffolds
O=S(=O)(NCCn1ccc(-c2ccccn2)n1)C1CCCCC1,test_scaffolds
O=C(NCCn1ccc(-c2ccccn2)n1)Nc1cccs1,test_scaffolds
N#Cc1cccc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1,test_scaffolds
Cn1cccc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1=O,test_scaffolds
COc1nn(C)cc1C(=O)NCCn1ccc(C(F)(F)F)n1,test_scaffolds
CC(Oc1ccccc1)C(=O)NCCn1ccc(C(F)(F)F)n1,test_scaffolds
COC(=O)c1ccc(C(=O)NCCn2ccc(C(F)(F)F)n2)cc1,test_scaffolds
CC(C)Oc1ccc(C(=O)NCCn2ccc(C(F)(F)F)n2)cc1,test_scaffolds
COc1cc(OC)cc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1,test_scaffolds
CCSc1ccccc1C(=O)NCCn1ccc(C(F)(F)F)n1,test_scaffolds
COc1ccc(CNC(=O)NCCn2ccc(C(F)(F)F)n2)cc1,test_scaffolds
Cn1nc(CNC(=O)Cc2cccs2)c2c1CCCC2,test_scaffolds
Cn1nc(CNC(=O)c2cccn(C)c2=O)c2c1CCCC2,test_scaffolds
Cn1nc(CNC(=O)C2COc3ccccc3O2)c2c1CCCC2,test_scaffolds
Cn1nc(CNS(=O)(=O)c2ccc3c(c2)CCO3)c2c1CCCC2,test_scaffolds
O=S(=O)(NCc1nn(C2CCCC2)c2c1CCCC2)C1CC1,test_scaffolds
Cn1nc(CNC(=O)CCCc2ccccc2)cc1C1CC1,test_scaffolds
Cn1nc(CNC(=O)Cn2c(=O)oc3ccccc32)cc1C1CC1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)NCc1cc(C2CC2)n(C)n1,test_scaffolds
Cn1nc(CNC(=O)NCc2ccc(Cl)cc2)cc1C1CC1,test_scaffolds
O=C(c1ccoc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2,test_scaffolds
O=C(NC1CCN(c2nccs2)CC1)c1cnccn1,test_scaffolds
Cc1cc(C(=O)NC2CCN(c3nccs3)CC2)no1,test_scaffolds
O=C(Cn1cccn1)NC1CCN(c2nccs2)CC1,test_scaffolds
O=C(NC1CCN(c2nccs2)CC1)c1ccc2cc[nH]c2c1,test_scaffolds
O=C(C1CC1)N1CCN(c2nc(-c3ccsc3)cs2)CC1,test_scaffolds
COc1cccc(C(=O)N2CC(N3CCCC3=O)C3OCCCC32)c1,test_scaffolds
CC(C)NC(=O)C1CCC2(CCN(c3nncs3)CC2)C1,test_scaffolds
CC(C)CN1C(=O)C2(CCN(Cc3ccoc3)C2)c2ccccc21,test_scaffolds
O=C1N(CC2CC2)c2ccccc2C12CCN(Cc1ccoc1)C2,test_scaffolds
O=C1COC2CN(S(=O)(=O)c3ccccc3F)CC2N1,test_scaffolds
CN1C(=O)COC2CN(C(=O)CCc3ccccc3)CC21,test_scaffolds
COCC(=O)N1CC2c3ccccc3C(N3CCOCC3)C2C1,test_scaffolds
CNC(=O)c1cc2c(nc1N(C)C)CCN(c1ncc(C)cn1)CC2,test_scaffolds
COCC1CN(Cc2ccncc2)Cc2nn(C)cc21,test_scaffolds
Cc1nc(C)n(CC2CCC3(COCCN(c4ncccn4)C3)O2)n1,test_scaffolds
CS(=O)(=O)N1CCn2cc(Cn3cncn3)nc2C1,test_scaffolds
COCC1CN(Cc2sccc2C)Cc2cn(C)nc21,test_scaffolds
Cc1ccc(N2CCC3(CC2)CC(c2ccccc2)C(=O)N3)nn1,test_scaffolds
CNC(=O)C1CC2CN(S(=O)(=O)c3cccnc3)CC1O2,test_scaffolds
C1CCC(N2CCOC3C(OCC4CCOCC4)CCC32)CC1,test_scaffolds
COc1cc(=O)n(CC(=O)Nc2cc(C)on2)nc1-c1ccccc1,test_scaffolds
COc1cc(=O)n(CC(=O)Nc2ccon2)nc1-c1ccccc1,test_scaffolds
COc1cc(=O)n(CC(=O)N2CCCC2)nc1-c1ccc(Cl)cc1,test_scaffolds
Cc1cccc(NC(=O)c2cc(C(C)C)nc(N3CCOCC3)n2)n1,test_scaffolds
CC(C)c1cc(C(=O)NCc2cccnc2)nc(N2CCCCC2)n1,test_scaffolds
CC(C)c1cc(C(=O)N2CCCCC2C)nc(N(C)C)n1,test_scaffolds
CC(C)c1cc(C(=O)NCc2cccnc2)nc(N(C)C)n1,test_scaffolds
CC1CCCN(C(=O)c2cc(C(C)C)nc(N(C)C)n2)C1,test_scaffolds
CC1CCN(C(=O)c2cc(C(C)C)nc(N(C)C)n2)CC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2cc(C(C)C)nc(N(C)C)n2)CC1,test_scaffolds
CC(C)c1cc(C(=O)N2CCCCC2)nc(N(C)C)n1,test_scaffolds
Cc1ccnc(NC(=O)c2cc(C(C)C)nc(N(C)C)n2)c1,test_scaffolds
Cc1cccc(NC(=O)c2cc(C(C)C)nc(N(C)C)n2)n1,test_scaffolds
Cc1cc(NC(=O)c2cc(C(C)C)nc(N3CCCC3)n2)n(C)n1,test_scaffolds
Cc1nc(NC(=O)c2cc(C(C)C)nc(N3CCCC3)n2)sc1C,test_scaffolds
Cc1csc(NC(=O)c2cc(C(C)C)nc(N3CCCC3)n2)n1,test_scaffolds
Cc1cnc(NC(=O)c2cc(C(C)C)nc(N3CCCC3)n2)s1,test_scaffolds
Cn1nnnc1COc1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
CCn1ccc(NC(=O)c2cccc(OCc3nnnn3C)c2)n1,test_scaffolds
Cn1nnnc1COc1cccc(C(=O)NCCN2CCOCC2)c1,test_scaffolds
Cn1nnnc1COc1cccc(C(=O)N2CCc3ccccc3C2)c1,test_scaffolds
Cn1nnnc1COc1cccc(C(=O)N2CCCCCC2)c1,test_scaffolds
Cn1nnnc1COc1ccccc1C(=O)N1CCOCC1,test_scaffolds
Cn1nnnc1COc1ccccc1C(=O)Nc1nccs1,test_scaffolds
Cc1csc(NC(=O)c2ccccc2OCc2nnnn2C)n1,test_scaffolds
Cc1cnc(NC(=O)c2ccccc2OCc2nnnn2C)s1,test_scaffolds
Cn1nnnc1COc1ccc(CC(=O)N2CCOCC2)cc1,test_scaffolds
Cn1nnnc1COc1ccc(CC(=O)Nc2nccs2)cc1,test_scaffolds
Cc1csc(NC(=O)Cc2ccc(OCc3nnnn3C)cc2)n1,test_scaffolds
Cc1cnc(NC(=O)Cc2ccc(OCc3nnnn3C)cc2)s1,test_scaffolds
Cc1cc(NC(=O)Cc2ccc(OCc3nnnn3C)cc2)no1,test_scaffolds
Cn1nnnc1COc1ccc(CC(=O)Nc2ccon2)cc1,test_scaffolds
CCn1cc(N2CC(C(=O)NC3CCCCC3)CC2=O)cn1,test_scaffolds
CC(C)n1cc(N2CC(C(=O)NC3CCC(O)CC3)CC2=O)cn1,test_scaffolds
Cc1cn2c(S(=O)(=O)NC3CCCC3)c(C(C)C)nc2s1,test_scaffolds
Cc1cn2c(S(=O)(=O)N3CCOCC3)c(C(C)C)nc2s1,test_scaffolds
COc1ccc(-c2nc(-c3ccc(=O)n(C)c3)no2)c(OC)c1,test_scaffolds
COc1ccc(Cl)cc1-c1nc(-c2ccc(=O)n(C)c2)no1,test_scaffolds
Cc1nc(C)c(-c2nc(-c3ccc(=O)n(C)c3)no2)s1,test_scaffolds
CC(C)C(NC(=O)c1ccco1)c1nc(-c2ccc(=O)n(C)c2)no1,test_scaffolds
COc1cccc(-c2nc(-c3ccc(=O)n(C)c3)no2)c1OC,test_scaffolds
Cn1cc(-c2noc(-c3ccc(Cl)cc3)n2)ccc1=O,test_scaffolds
Cn1cc(-c2noc(-c3ccc(F)cc3Cl)n2)ccc1=O,test_scaffolds
COc1ccc(-c2nc(-c3ccc(=O)n(C)c3)no2)cc1F,test_scaffolds
Cn1cc(-c2noc(-c3cc(F)ccc3F)n2)ccc1=O,test_scaffolds
COc1cc(Cl)ccc1-c1nc(-c2ccc(=O)n(C)c2)no1,test_scaffolds
COc1ccc(C2(c3nc(-c4ccc(=O)n(C)c4)no3)CC2)cc1,test_scaffolds
COc1ccc(-c2nc(-c3ccc(=O)n(C)c3)no2)c(C)c1,test_scaffolds
Cc1ccc(-c2nc(-c3ccc(=O)n(C)c3)no2)cc1F,test_scaffolds
Cn1cc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)ccc1=O,test_scaffolds
CCC(=O)NC(c1ccccc1)c1nnc(N2CCCCC2)o1,test_scaffolds
CC(C)C(=O)NC(c1ccccc1)c1nnc(N2CCCCC2)o1,test_scaffolds
O=C(C1CCN(c2nnc(-c3ccccc3)o2)CC1)N1CCCCC1,test_scaffolds
O=C(c1cn2c(n1)COCC2)N1CCC(Cc2ccccc2)CC1,test_scaffolds
CC1(C(=O)NCc2ccccc2)Oc2cccnc2NC1=O,test_scaffolds
CC1(C(=O)NCc2ccccc2F)Oc2cccnc2NC1=O,test_scaffolds
Cc1cccc(CNC(=O)C2(C)Oc3cccnc3NC2=O)c1,test_scaffolds
CCCN1CCn2cc(S(=O)(=O)NC3CCCCC3)cc2C1=O,test_scaffolds
CCCc1nc2cccnc2n1C1CCN(S(=O)(=O)CCC)C1,test_scaffolds
CCCS(=O)(=O)N1CCC(n2c(C)nc3cccnc32)C1,test_scaffolds
O=C(NC1CCN(c2nnc3ccccn23)CC1)c1ccsc1,test_scaffolds
CCn1c(C2CCN(C(=O)c3ccncc3)C2)nc2cccnc21,test_scaffolds
CCn1c(C2CCN(C(=O)Cc3ccccc3C)C2)nc2cccnc21,test_scaffolds
N#Cc1cccnc1OC1CCN(C(=O)NCc2cccs2)CC1,test_scaffolds
CSc1ccc(C(O)CNC(=O)c2cc3ccccc3o2)cc1,test_scaffolds
CSc1ccc(C(O)CNC(=O)c2nc3ccccc3s2)cc1,test_scaffolds
CSc1ccc(C(O)CNC(=O)C2COc3ccccc3O2)cc1,test_scaffolds
CSc1ccc(C(O)CNC(=O)c2cc(C3CC3)on2)cc1,test_scaffolds
CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,test_scaffolds
CSc1ccc(C(O)CNC(=O)Nc2cccc(C)c2)cc1,test_scaffolds
CSc1ccc(C(O)CNC(=O)Nc2ccc(F)cc2)cc1,test_scaffolds
COc1cccc(NC(=O)NCC(O)c2ccc(SC)cc2)c1,test_scaffolds
CSc1ccc(C(O)CNC(=O)Nc2ccccc2Cl)cc1,test_scaffolds
Cc1csc(C(=O)N2CCCC2CS(=O)(=O)c2ccccc2)c1,test_scaffolds
Cc1ccc(NC(=O)Cc2ccsc2)cc1N1CCCCC1=O,test_scaffolds
O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)Nc1ccccc1,test_scaffolds
Cc1oncc1C(=O)NCCn1nc(C(F)(F)F)cc1C1CC1,test_scaffolds
Cc1cc(C(=O)NCCn2ccc(-c3cccs3)n2)c(C)o1,test_scaffolds
O=C(NCCn1ccc(-c2cccs2)n1)NCc1cccs1,test_scaffolds
O=S(=O)(Cc1ccccc1)NCCn1ccnc1-c1ncccn1,test_scaffolds
O=C(NCc1nn(C2CCCC2)c2c1CCCC2)C1CC1,test_scaffolds
Cn1nc(CNC(=O)c2cnc3ccccc3n2)c2c1CCOC2,test_scaffolds
Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)c2c1CCOC2,test_scaffolds
COc1nn(C)cc1C(=O)NCc1cc(C2CC2)n(C2CCCC2)n1,test_scaffolds
O=C(NCc1cc(C2CC2)n(C2CCCC2)n1)C1CC=CCC1,test_scaffolds
Cn1cnnc1S(=O)(=O)C1CCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1cc(C(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)c(C)o1,test_scaffolds
O=C(c1ccoc1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1,test_scaffolds
O=C(NCc1cccc(Oc2ccccn2)c1)c1ccccn1,test_scaffolds
O=S(=O)(NCc1cccc(Oc2ccccn2)c1)C1CC1,test_scaffolds
O=C(Nc1cnn(C2CCOCC2)c1)C1CCCCC1,test_scaffolds
O=C(CCc1ccccc1)Nc1cnn(C2CCOCC2)c1,test_scaffolds
O=C(Nc1cnn(C2CCOCC2)c1)Nc1cccs1,test_scaffolds
COC(CNC(=O)c1ccco1)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)C1CCCC1)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)c1ccccc1)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)c1ccccc1F)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)c1cc(C)oc1C)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)c1ccccc1Cl)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)c1cccc(N(C)C)c1)c1ccc(C)s1,test_scaffolds
COC(=O)c1ccc(C(=O)NCC(OC)c2ccc(C)s2)cc1,test_scaffolds
COc1cccc(OC)c1C(=O)NCC(OC)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)c1ccoc1)c1ccc(C)s1,test_scaffolds
COc1ccc(C(=O)NCC(OC)c2ccc(C)s2)cc1F,test_scaffolds
COC(CNS(=O)(=O)c1cccs1)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)c1cc(C2CC2)on1)c1ccccc1C,test_scaffolds
COc1ccccc1NC(=O)NCC(OC)c1ccccc1C,test_scaffolds
COCC1CC2(CCN(Cc3nccs3)CC2)CO1,test_scaffolds
COCC1CC2(CCN(Cc3nc(C)cs3)CC2)CO1,test_scaffolds
COCC1CC2(CCN(C(=O)COc3ccc(F)cc3)CC2)CO1,test_scaffolds
CCOCC1CC2(CCN(C(=O)CCOc3ccccc3)CC2)CO1,test_scaffolds
CCOCC1CC2(CCN(C(=O)COc3ccc(C)cc3)CC2)CO1,test_scaffolds
CCOCC(=O)N1CCC2(CC1)COC(COCC1CC1)C2,test_scaffolds
CCCS(=O)(=O)N1CCC2(CC1)COC(COCC1CC1)C2,test_scaffolds
CN(C)S(=O)(=O)N1CCC2(CC1)COC(COCC1CC1)C2,test_scaffolds
O=C(c1cocn1)N1CCC2(CC1)COC(COc1cccnc1)C2,test_scaffolds
COCC1COCCC12CCN(C(=O)c1cnn(C)c1)CC2,test_scaffolds
O=C(c1ccccc1)N1CCC2(CCOCC2COCC2CC2)CC1,test_scaffolds
O=C(C1CC=CC1)N1CCC2(CCOCC2COCC2CC2)CC1,test_scaffolds
O=C(c1ncccn1)N1CCC2(CC1)CC(OCC1CC1)CO2,test_scaffolds
Fc1cnc(N2CCC3(CC2)CC(OCc2ccncc2)CO3)nc1,test_scaffolds
COCCC(=O)N1CCC2(CC1)CC(OCc1ccncc1)CO2,test_scaffolds
CCOCC(=O)N1CCC2(CC1)CC(OCc1ccncc1)CO2,test_scaffolds
O=C(N1CCCC1)N1CCC2(CC1)CC(OCc1ccccn1)CO2,test_scaffolds
COCCC(=O)N1CCC2(CC1)CC(Oc1ccccn1)CO2,test_scaffolds
CCOCC(=O)N1CCC2(CC1)CC(Oc1ccccn1)CO2,test_scaffolds
CS(=O)(=O)N1CCC2(CC1)CC(Oc1ccccn1)CO2,test_scaffolds
CCS(=O)(=O)N1CCC2(CC1)CC(Oc1ccccn1)CO2,test_scaffolds
CN(C)S(=O)(=O)N1CCC2(CC1)CC(Oc1ccccn1)CO2,test_scaffolds
Cn1nccc1C(=O)N1CCC2(CC1)CC(Oc1ccccn1)CO2,test_scaffolds
Cc1ncoc1C(=O)N1CCC2(CC1)CC(Oc1ccccn1)CO2,test_scaffolds
O=C1NCCOC2CN(Cc3cccnc3)CCC12,test_scaffolds
O=C1NCCOC2CN(C(=O)c3cc4ccccc4s3)CCC12,test_scaffolds
Cc1ncoc1C(=O)N1CCC2C(=O)NCCOC2C1,test_scaffolds
COCCN1CCOC2CN(Cc3cccnc3OC)CCC2C1=O,test_scaffolds
O=C(C1CC1)N1CCC2C(=O)N(c3ccsc3)CCOC2C1,test_scaffolds
COC1COC2(CCCN(C(=O)c3sccc3C)C2)C1,test_scaffolds
COC1COC2(CCCN(C(=O)N3CCCC3)C2)C1,test_scaffolds
COC1COC2(CCCN(C(=O)c3ccnc4ccccc34)C2)C1,test_scaffolds
COC1COC2(CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)C1,test_scaffolds
CCOC1COC2(CCCN(S(=O)(=O)C3CC3)C2)C1,test_scaffolds
CCOC1COC2(CCCN(C(=O)c3ccnc4ccccc34)C2)C1,test_scaffolds
CCOC1COC2(CCCN(C(=O)Cc3ccc4c(c3)OCO4)C2)C1,test_scaffolds
Cc1cc(C(=O)N2CCCC3(CC(OCC4CC4)CO3)C2)c(C)o1,test_scaffolds
O=C(c1ccncn1)N1CCCC2(CC(OCC3CC3)CO2)C1,test_scaffolds
O=C(c1cnoc1)N1CCCC2(CC(OCC3CC3)CO2)C1,test_scaffolds
c1ccc(OC2COC3(CCCN(Cc4nccs4)C3)C2)nc1,test_scaffolds
Fc1cccnc1OC1COC2(CCCN(Cc3nccs3)C2)C1,test_scaffolds
Cc1csc(CN2CCCC3(CC(Oc4ccccn4)CO3)C2)n1,test_scaffolds
COC1COC2(CCN(C(=O)COc3ccccc3C)C2)C1,test_scaffolds
Cc1ccsc1CN1CCC2(CC(Oc3cccnc3)CO2)C1,test_scaffolds
Cc1ncsc1CN1CCC2(CC(OCc3cccnc3)CO2)C1,test_scaffolds
O=C(Cc1ccco1)N1CCC2(CC(OCc3cccnc3)CO2)C1,test_scaffolds
COC1COC2(CCN(C(=O)c3oc4ccccc4c3C)C2)C1,test_scaffolds
CCOC1COC2(CCN(C(=O)c3oc4ccccc4c3C)C2)C1,test_scaffolds
O=S(=O)(c1ccccc1)N1CCC2(CC(OCC3CC3)CO2)C1,test_scaffolds
O=C(c1ccnnc1)N1CCC2(CC(Oc3cccnc3)CO2)C1,test_scaffolds
Cc1cc(C(=O)N2CCC3(CC(OCc4ccncc4)CO3)C2)no1,test_scaffolds
Fc1cnc(N2CCC3(CC(OCc4ccccn4)CO3)C2)nc1,test_scaffolds
Cc1ccoc1C(=O)N1CCC2(CC(Oc3ccccn3)CO2)C1,test_scaffolds
Cc1cc(C(=O)N2CCC3(CC(NS(C)(=O)=O)CCO3)C2)no1,test_scaffolds
CC(=O)N1CCC2(CC(NS(=O)(=O)C3CC3)CCO2)C1,test_scaffolds
CS(=O)(=O)N1CCOC2CN(C(=O)C3CC(F)(F)C3)CC2C1,test_scaffolds
CS(=O)(=O)N1CCOC2CN(C(=O)COC3CCCC3)CC2C1,test_scaffolds
Cc1ccc(C(=O)N2CC3CN(S(C)(=O)=O)CCOC3C2)s1,test_scaffolds
CS(=O)(=O)N1CCOC2CN(C(=O)c3ncccn3)CC2C1,test_scaffolds
CS(=O)(=O)N1CC2CN(C(=O)c3cscn3)CCOC2C1,test_scaffolds
Cc1ccc(N2CC3CN(Cc4csc(C)n4)CCOC3C2)nn1,test_scaffolds
COC1CCN(Cc2ccoc2)C2CN(Cc3ccco3)CC12,test_scaffolds
COCC12COCC1CN(C(=O)CC1Cc3ccccc3C1)C2,test_scaffolds
CCOCC12COCC1CN(C(=O)CC1Cc3ccccc3C1)C2,test_scaffolds
O=C(Cc1ccccc1)N1CC2COCC2(COCC2CC2)C1,test_scaffolds
COc1cccc(CC(=O)N2CC3COCC3(COCC3CC3)C2)c1,test_scaffolds
O=C(CCc1ccccc1)N1CC2COCC2(COCC2CC2)C1,test_scaffolds
O=S(=O)(c1cccnc1)N1CC2COCC2(COCC2CC2)C1,test_scaffolds
Cc1cc(C(=O)N2CC3COCC3(COCC3CC3)C2)cc(C)n1,test_scaffolds
Cc1ccc(C(=O)N2CC3COCC3(COCC3CCCC3)C2)cn1,test_scaffolds
c1csc(CN2CC3COCC3(COCC3CCOCC3)C2)n1,test_scaffolds
Fc1cnc(N2CC3COCC3(COc3cccnc3)C2)nc1,test_scaffolds
O=C(c1cccs1)N1CC2COCC2(COCc2cccnc2)C1,test_scaffolds
Cc1csc(CN2CC3COCC3(COCc3cccnc3)C2)n1,test_scaffolds
Cn1cc(C(=O)N2CC3COCC3(COCc3cccnc3)C2)cn1,test_scaffolds
Cc1nc(COCC23COCC2CN(c2ncccn2)C3)cs1,test_scaffolds
COCC(=O)N1CC2COCC2(COCc2csc(C)n2)C1,test_scaffolds
CCS(=O)(=O)N1CC2COCC2(COCc2csc(C)n2)C1,test_scaffolds
COc1cc(N2CC3COCC3(COCc3ccccn3)C2)ncn1,test_scaffolds
Cn1nccc1C(=O)N1CC2COCC2(COCc2ccccn2)C1,test_scaffolds
O=C(c1cscn1)N1CC2COCC2(COc2ccccn2)C1,test_scaffolds
Cc1ccoc1C(=O)N1CC2COCC2(COc2ccccn2)C1,test_scaffolds
Cc1noc(C)c1C(=O)N1CC2COCC2(COc2ccccn2)C1,test_scaffolds
O=C(Cc1cccs1)N1CC2COCC2(COc2ccccn2)C1,test_scaffolds
O=C(Cc1ccsc1)N1CC2COCC2(COc2ccccn2)C1,test_scaffolds
N#Cc1ccc(OCC23COCC2CN(C(=O)c2ccco2)C3)nc1,test_scaffolds
Cc1ccnc(OCC23COCC2CN(C(=O)c2ccco2)C3)n1,test_scaffolds
COCC12CCCC1CN(C(=O)c1cc(C)on1)C2,test_scaffolds
CN(C)S(=O)(=O)N1CC2CCCC2(COCC2CC2)C1,test_scaffolds
Cc1cc(C(=O)N2CC3CCCC3(COCC3CC3)C2)cc(C)n1,test_scaffolds
O=C(c1cccs1)N1CC2CCCC2(COCC2CCOCC2)C1,test_scaffolds
Cn1nccc1C(=O)N1CC2CCCC2(COc2cccnc2)C1,test_scaffolds
Cc1nc(COCC23CCCC2CN(C(=O)N2CCCC2)C3)cs1,test_scaffolds
O=C(c1ccccn1)N1CC2CCCC2(COCc2ccncc2)C1,test_scaffolds
O=C(c1ccncn1)N1CC2CCCC2(COCc2ccncc2)C1,test_scaffolds
O=C(c1cocn1)N1CC2CCCC2(COc2ccccn2)C1,test_scaffolds
COCc1cnc2n1CCN(S(=O)(=O)N(C)C)C2C,test_scaffolds
Cc1noc(C2CCC3(CCN(C(=O)c4ccsc4)CC3)O2)n1,test_scaffolds
Cc1noc(C2CCC3(CCN(C(=O)c4cnn(C)c4)CC3)O2)n1,test_scaffolds
Cc1noc(C23COCC2CN(Cc2cc(C)on2)C3)n1,test_scaffolds
Cc1noc(C23COCC2CN(C(=O)c2ocnc2C)C3)n1,test_scaffolds
Cc1cc(C(=O)N2CC3COCC3(c3nc(C)no3)C2)on1,test_scaffolds
CS(=O)(=O)N1CC2COCC2(C(=O)NCCc2cccs2)C1,test_scaffolds
O=C(c1ccncn1)N1CC2COCC2(c2nnc(C3CC3)o2)C1,test_scaffolds
O=C(N1CCCC1)N1CC2COCC2(c2nnc(C3CC3)o2)C1,test_scaffolds
O=C(c1ncccn1)N1CC2COCC2(c2nnc(C3CC3)o2)C1,test_scaffolds
Cc1cc(CN2CC3COCC3(C(=O)NC3CC(F)(F)C3)C2)no1,test_scaffolds
COC1CCN(C(=O)c2cccnc2)CC1Cc1ccccc1,test_scaffolds
COC1CCN(C(=O)c2ccc(C)nc2)CC1Cc1ccccc1,test_scaffolds
COC1CCN(C(=O)c2cnc(C)cn2)CC1Cc1ccccc1,test_scaffolds
COC1CCN(C(=O)c2cnccn2)CC1Cc1ccccc1,test_scaffolds
COC1CCN(C(=O)c2cncc(C)c2)CC1Cc1ccccc1,test_scaffolds
COC1CCN(C(=O)c2ccncn2)CC1Cc1ccccc1,test_scaffolds
COC1CCN(C(=O)c2cc(C3CC3)on2)CC1Cc1ccccc1,test_scaffolds
COC1CCN(C(=O)c2cccnc2)CC1Cc1cccc(C)c1,test_scaffolds
COC1CCN(C(=O)c2ccc(C)nc2)CC1Cc1cccc(C)c1,test_scaffolds
COC1CCN(C(=O)c2cnc(C)cn2)CC1Cc1cccc(C)c1,test_scaffolds
COC1CCN(C(=O)c2cncc(C)c2)CC1Cc1cccc(C)c1,test_scaffolds
COC1CCN(C(=O)c2ccncn2)CC1Cc1cccc(C)c1,test_scaffolds
COc1ccc(CC2CN(C(=O)c3cccnc3)CCC2OC)cc1,test_scaffolds
COc1ccc(CC2CN(C(=O)c3cnccn3)CCC2OC)cc1,test_scaffolds
COc1ccc(CC2CN(C(=O)c3ccncn3)CCC2OC)cc1,test_scaffolds
O=C(Cc1cccc(F)c1)N1CCC2OCCC2(COCC2CC2)C1,test_scaffolds
O=C(Cc1ccccc1F)N1CCC2OCCC2(COCC2CC2)C1,test_scaffolds
COCC(=O)N1CCC2OCCC2(COc2cccnc2)C1,test_scaffolds
CCOCC(=O)N1CCC2OCCC2(COc2cccnc2)C1,test_scaffolds
CN(C)C(=O)N1CCC2OCCC2(COc2cccnc2)C1,test_scaffolds
CN(C)S(=O)(=O)N1CCC2OCCC2(COc2cccnc2)C1,test_scaffolds
O=C(c1cscn1)N1CCC2OCCC2(COc2ccccn2)C1,test_scaffolds
O=C(c1ncccn1)N1CCC2OCCC2(COc2ccccn2)C1,test_scaffolds
O=C(c1cocn1)N1CCC2OCCC2(COc2ncccc2F)C1,test_scaffolds
Cc1ccc(N2CCC3(CC2)COC(COc2cccnc2)C3)nn1,test_scaffolds
Cc1cc(CN2CCC3C(=O)N(c4cccnc4)CCOC3C2)no1,test_scaffolds
CN(C)S(=O)(=O)N1CCC2(CC(OCC3CCOCC3)CO2)C1,test_scaffolds
O=C(c1ccsc1)N1CCC2(CC(OCc3ccccn3)CO2)C1,test_scaffolds
Cc1ccnc(C(=O)N2CC3CN(S(C)(=O)=O)CCOC3C2)c1,test_scaffolds
Cn1ccc(C(=O)N2CC3CCCC3(COCc3ccccn3)C2)n1,test_scaffolds
Cc1noc(C23COCC2CN(C(=O)c2cnccn2)C3)n1,test_scaffolds
Cc1csc(CN2CC3COCC3(C(=O)NCc3ccco3)C2)n1,test_scaffolds
O=C(C1CC=CC1)N1CCC2OCCC2(COCc2ccncc2)C1,test_scaffolds
FC1CN(CC2CC2)CC1OCc1nc2ccccc2o1,test_scaffolds
FC1CN(Cc2nccs2)CC1OCc1nc2ncccc2[nH]1,test_scaffolds
FC1CN(Cc2ccccc2)CC1OCc1nc2ccccc2[nH]1,test_scaffolds
Fc1cnccc1CN1CC(F)C(OCc2nc3ccccc3[nH]2)C1,test_scaffolds
Cn1c(COC2CN(Cc3ccncc3)CC2F)nc2ccccc21,test_scaffolds
Fc1ccc2nc(COC3CN(Cc4ccccc4)CC3F)[nH]c2c1,test_scaffolds
Fc1ccc2nc(COC3CN(Cc4ccncc4)CC3F)[nH]c2c1,test_scaffolds
Cc1ccc2nc(COC3CN(Cc4ccccc4)CC3F)[nH]c2c1,test_scaffolds
Cc1ccc2nc(COC3CN(Cc4ccncc4)CC3F)[nH]c2c1,test_scaffolds
O=C(NCC1COCc2nc3cccnc3n21)c1ccccn1,test_scaffolds
COc1ccc2nc3n(c2c1)C(CNCc1ccc(C#N)cc1)COC3,test_scaffolds
Cc1cccc2c1nc1n2C(CNCc2ccc(C#N)cc2)COC1,test_scaffolds
COc1ccc2c(c1)nc1n2C(CNCc2ccc(C#N)cc2)COC1,test_scaffolds
Cc1ccc2c(c1)nc1n2C(CNCc2ccc(C#N)cc2)COC1,test_scaffolds
Cc1ccc2nc3n(c2c1)C(CNCc1ccc(C#N)cc1)COC3,test_scaffolds
CC(=O)N1CCOCC(Oc2ccc(C(F)(F)F)cc2)C1,test_scaffolds
CC(C)C(=O)N1CCOCC(Oc2ccc(C(F)(F)F)cc2)C1,test_scaffolds
COc1ccc(CC(=O)N2CCOCC(Oc3cccnc3)C2)cc1,test_scaffolds
c1ccc(OC2COCCN(Cc3c[nH]c4ccccc34)C2)cc1,test_scaffolds
CS(=O)(=O)N1CCOCC(Oc2ccc(C(F)(F)F)cc2)C1,test_scaffolds
COc1ccc(OC2COCCN(S(C)(=O)=O)C2)cc1,test_scaffolds
Cc1ncc(CO)c2cc(C(=O)c3ccc4c(c3)OCCO4)oc12,test_scaffolds
CC(C)n1cc(CC(=O)NCC(=O)c2ccccc2)c2ccccc21,test_scaffolds
COc1cc2cc(C(=O)NC3CCOC(C)(C)C3)n(C)c2cc1OC,test_scaffolds
O=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1ccccn1,test_scaffolds
Cc1cc2c(c(=O)[nH]1)C(c1cc3cccc(C)c3[nH]c1=O)CC(=O)O2,test_scaffolds
Cc1nc2ncccc2c(=O)n1CCNC(=O)c1ccc2[nH]ccc2c1,test_scaffolds
COc1cc2c(cc1OC)CC(=O)N(C(C)C(C)=O)C=C2,test_scaffolds
CC(=O)Nc1cccc2c1ccn2CC(=O)NCCc1ccccc1,test_scaffolds
Cc1ccc2cc(C3CC(=O)Oc4cc(C)[nH]c(=O)c43)c(=O)[nH]c2c1,test_scaffolds
O=C(c1cccc2[nH]ccc12)N1CC2CC(C1)c1cccc(=O)n1C2,test_scaffolds
COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCCC(C)C)C=C2,test_scaffolds
CC(C)C1CC(=O)Nc2ccc3nn(-c4ccccc4)nc3c21,test_scaffolds
Cc1nn(C(C)C)c(C)c1NC(=O)c1cc(-c2cccnc2)n[nH]1,test_scaffolds
O=C(NCCc1nc2ccccc2[nH]1)c1csc(NC2CC2)n1,test_scaffolds
CC(=O)Nc1cccc2c1ccn2CC(=O)Nc1ccc(F)cc1,test_scaffolds
O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cccc2[nH]ccc12,test_scaffolds
O=C(CCN1Cc2ccccc2C1=O)Nc1ccc2nc[nH]c(=O)c2c1,test_scaffolds
CC(=O)Nc1cccc2c1ccn2CC(=O)N1CCCC1,test_scaffolds
CC(=O)Nc1cccc2c1ccn2CC(=O)NCc1cccnc1,test_scaffolds
CC(=O)Nc1cccc2c1ccn2CC(=O)Nc1ccc(C(C)=O)cc1,test_scaffolds
CC(=O)Nc1cccc2c1ccn2CC(=O)Nc1cccc(C(C)=O)c1,test_scaffolds
COc1cccc(NC(=O)Cn2ccc3c(NC(C)=O)cccc32)c1,test_scaffolds
CC(C)n1cc(CC(=O)NCc2nc3ccccc3[nH]2)c2ccccc21,test_scaffolds
O=C(Cc1ccc(-n2cnnn2)cc1)NCCSc1ccccc1,test_scaffolds
O=C(CNC(=O)c1cnccn1)NCCc1nc2ccccc2[nH]1,test_scaffolds
COc1ccc(NC(=O)Cn2ccc3c(NC(C)=O)cccc32)cc1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)Cn1c(C)nc2ccc(F)cc2c1=O,test_scaffolds
O=C(NCCc1ccccn1)c1cc(-c2ccc3c(c2)CCO3)n[nH]1,test_scaffolds
Cn1cc(NC(=O)c2cc(-c3cccnc3)n[nH]2)cn1,test_scaffolds
CC(=O)Nc1cccc2c1ccn2CC(=O)Nc1cccc(Cl)c1,test_scaffolds
O=C(NCCn1ccc2ccccc21)C(c1ccccc1)n1cnnn1,test_scaffolds
Cn1nnc(-c2cccc(NC(=O)c3cc(-c4cccnc4)n[nH]3)c2)n1,test_scaffolds
COc1cc2cc(C(=O)Nc3cccc4[nH]ccc34)n(C)c2cc1OC,test_scaffolds
O=C(Cc1ccc(-n2cnnn2)cc1)NCc1ccccn1,test_scaffolds
Cn1cnc2cc(NC(=O)CCCc3nnc4ccccn34)ccc21,test_scaffolds
COc1ccccc1NC(=O)Cn1ccc2c(NC(C)=O)cccc21,test_scaffolds
O=C(CC1NC(=O)c2ccccc21)NCCCc1nc2ccccc2[nH]1,test_scaffolds
O=C(N=c1[nH]cc[nH]1)c1cc(-c2ccc3c(c2)CCO3)n[nH]1,test_scaffolds
CC(NC(=O)Cc1ccc2c(c1)OCC2)c1nc2ccccc2[nH]1,test_scaffolds
O=C(Nc1nc2c(s1)CCC2)c1cc(-c2cccs2)n[nH]1,test_scaffolds
COc1ccc(NC(=O)CN2Cc3ccccc3C2=O)cn1,test_scaffolds
CC(NC(=O)c1ccc2c(c1)OCCCO2)c1nc2ccccc2[nH]1,test_scaffolds
CC(=O)Nc1cccc2c1ccn2CC(=O)Nc1ccccc1,test_scaffolds
CC(=O)Nc1cccc2c1ccn2CC(=O)Nc1ccccc1Cl,test_scaffolds
O=C(c1ccsc1)N1CCCC(c2nnc(-c3ccsc3)o2)C1,test_scaffolds
O=c1n(Cc2ccccc2Cl)nc(-c2ccco2)n1C1CC1,test_scaffolds
O=c1n(Cc2cccc(C(F)(F)F)c2)nc(-c2ccco2)n1C1CC1,test_scaffolds
N#Cc1ccccc1Cn1nc(-c2ccco2)n(C2CC2)c1=O,test_scaffolds
COc1cccc(Cn2nc(-c3ccco3)n(C3CC3)c2=O)c1,test_scaffolds
O=c1n(Cc2ccc(F)cc2)nc(-c2ccco2)n1C1CC1,test_scaffolds
COC(=O)c1ccc(Cn2nc(-c3ccco3)n(C3CC3)c2=O)cc1,test_scaffolds
O=C(NCCn1cnc(C2CCCC2)cc1=O)NCc1cccs1,test_scaffolds
Cc1nc(-c2ccco2)sc1CNC(=O)NC(C)(C)C,test_scaffolds
N#Cc1cccnc1OC1CCN(C(=O)c2ccc(=O)[nH]c2)CC1,test_scaffolds
Cc1nc(C(=O)N2CCC(Oc3ncccc3C#N)CC2)cs1,test_scaffolds
O=C(c1ccc(-n2cccc2)cc1)N1CCC(Oc2cccnn2)CC1,test_scaffolds
O=C(Cc1noc2ccccc12)N1CCC(Oc2cccnn2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCC(Oc3cccnn3)CC2)no1,test_scaffolds
O=S(=O)(C1CCCCC1)N1CCC(Oc2cccnn2)CC1,test_scaffolds
Cc1cccc(OC2CCN(C(=O)Cn3ccc4ccccc43)CC2)n1,test_scaffolds
Cc1cccc(OC2CCN(C(=O)c3csc(C)n3)CC2)n1,test_scaffolds
Cc1cccc(OC2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)n1,test_scaffolds
Cc1cccc(OC2CCN(C(=O)NCc3cccs3)CC2)n1,test_scaffolds
O=C(Nc1ccccc1Cc1nc(C2CC2)no1)C1CCC1,test_scaffolds
O=C(Nc1ccccc1Cc1nc(-c2ccco2)no1)c1ccco1,test_scaffolds
O=C(c1ccno1)N1CCCCC(c2ccc(F)cc2)C1,test_scaffolds
O=C(c1ccco1)c1ccc(CNC(=O)C2CC2)s1,test_scaffolds
N#Cc1cccc(C(=O)NCc2ccc(C(=O)c3ccco3)s2)c1,test_scaffolds
O=C(NCCn1cncn1)c1ccc(-n2cncn2)nn1,test_scaffolds
O=C(Cc1ccccc1F)Nc1cc(-n2cccn2)ncn1,test_scaffolds
COc1cccc2cc(C(=O)Nc3cc(-n4cccn4)ncn3)oc12,test_scaffolds
Cc1cc(C)n(-c2cc(NC(=O)c3cc4ccccc4o3)ncn2)n1,test_scaffolds
Cc1noc(C)c1CC(=O)NCC1(c2cccs2)CCCC1,test_scaffolds
COc1ccc(C2(CNC(=O)c3cn(C)nn3)CCCC2)cc1,test_scaffolds
Cn1cc(S(=O)(=O)N(Cc2ccsc2)Cc2ccco2)cn1,test_scaffolds
O=C(Cc1ccsc1)N(CCc1cccs1)C1CC1,test_scaffolds
Cc1nnsc1C(=O)N1CCC(CNC(=O)c2cn(C)nn2)CC1,test_scaffolds
Cc1cc(CNC(=O)c2cncc(Br)c2)c(C)o1,test_scaffolds
Cc1cc(CNC(=O)c2ccccc2S(=O)(=O)C(F)F)c(C)o1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)NCCc1ccoc1,test_scaffolds
Cn1cc(S(=O)(=O)N2CCC(c3cccs3)CC2)cn1,test_scaffolds
O=C(c1ccc2ccccc2n1)N1CCC(c2ccsc2)CC1,test_scaffolds
COC(CNC(=O)Cc1c(C)noc1C)c1ccsc1,test_scaffolds
COC(=O)N1CCc2ccc(NC(=O)Cc3c(C)noc3C)cc2C1,test_scaffolds
Cc1nc(N(C)C)nc(C)c1NC(=O)COc1ncccn1,test_scaffolds
O=C(Cc1ccccc1)NCc1nccc(N2CCCC2)n1,test_scaffolds
O=C(COc1ccc(Cl)cc1)NCc1nccc(N2CCCC2)n1,test_scaffolds
O=C(NCc1nccc(N2CCCC2)n1)c1ccncc1,test_scaffolds
Cc1cc(N2CCCC2)nc(CNC(=O)COc2ccccc2)n1,test_scaffolds
COc1ccc(CC(=O)NCc2nc(C)cc(N3CCCC3)n2)cc1,test_scaffolds
Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(Cl)cc2)n1,test_scaffolds
Cc1cc(N2CCCCC2)nc(CNC(=O)Nc2ccccc2)n1,test_scaffolds
Cc1cc(N2CCCCC2)nc(CNS(=O)(=O)c2ccccc2)n1,test_scaffolds
COc1cccc(NC(=O)NCc2nccc(N3CCCCC3)n2)c1,test_scaffolds
O=C(NCc1nccc(N2CCCCC2)n1)Nc1cc(F)cc(F)c1,test_scaffolds
Cc1ccc(NC(=O)NCc2nccc(N3CCCCC3)n2)cc1C,test_scaffolds
COc1ccccc1NC(=O)NCc1nccc(N2CCCCC2)n1,test_scaffolds
CCC(=O)NCc1nccc(N2CCOCC2)n1,test_scaffolds
CC(C)C(=O)NCc1nccc(N2CCOCC2)n1,test_scaffolds
CC(C)(C)C(=O)NCc1nccc(N2CCOCC2)n1,test_scaffolds
CC(C)CC(=O)NCc1nccc(N2CCOCC2)n1,test_scaffolds
O=C(NCc1nccc(N2CCOCC2)n1)c1cnccn1,test_scaffolds
CCC(=O)NCc1nc(C)cc(N2CCOCC2)n1,test_scaffolds
CCCCC(=O)NCc1nc(C)cc(N2CCOCC2)n1,test_scaffolds
Cc1cc(N2CCOCC2)nc(CNC(=O)CC(C)C)n1,test_scaffolds
CCS(=O)(=O)NCc1nc(C)cc(N2CCOCC2)n1,test_scaffolds
Cc1cc(N(C)C)nc(CNC(=O)CCc2ccccc2)n1,test_scaffolds
Cc1cc(N(C)C)nc(CNC(=O)c2ccc3c(c2)OCO3)n1,test_scaffolds
Cc1cc(N(C)C)nc(CNC(=O)COc2ccc(Cl)cc2)n1,test_scaffolds
CN(C)c1ccnc(CNC(=O)COc2ccccc2)n1,test_scaffolds
CN(C)c1ccnc(CNC(=O)CCc2ccccc2)n1,test_scaffolds
CN(C)c1ccnc(CNC(=O)c2cccs2)n1,test_scaffolds
O=C(c1cccs1)N1CCN(c2cnnc(N3CCCC3)c2)CC1,test_scaffolds
COc1ccc(C(=O)NCc2cc(C)nc(N3CCCC3)n2)cc1,test_scaffolds
Cc1cc(CNC(=O)c2c(F)cccc2F)nc(N2CCCC2)n1,test_scaffolds
Cc1cc(CNC(=O)c2ccc(F)cc2Cl)nc(N2CCCC2)n1,test_scaffolds
Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCCC2)n1,test_scaffolds
Cc1cc(CNC(=O)C2CCCCC2)nc(N(C)C)n1,test_scaffolds
Cc1cc(CNC(=O)Nc2cccc(Cl)c2)nc(N(C)C)n1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)NCc1cc(C)nc(N(C)C)n1,test_scaffolds
COc1cc(NC(=O)NCc2cc(C)nc(N(C)C)n2)cc(OC)c1,test_scaffolds
Cc1ccc(NC(=O)NCc2cc(C)nc(N(C)C)n2)cc1,test_scaffolds
CCOc1ccccc1NC(=O)NCc1cc(C)nc(N(C)C)n1,test_scaffolds
Cc1cc(CNC(=O)Nc2ccccc2)nc(N(C)C)n1,test_scaffolds
CCCCC(=O)N1CCN(c2cnnc(N3CCOCC3)c2)CC1,test_scaffolds
CS(=O)(=O)N1CCN(c2cnnc(N3CCOCC3)c2)CC1,test_scaffolds
O=C(NCCn1nc(-c2ccncc2)c2c1CCCC2)c1ccco1,test_scaffolds
O=C(NCCn1nc(-c2ccccn2)c2c1CCCC2)c1cccnc1,test_scaffolds
O=S(=O)(NCCn1nc(C(F)(F)F)c2c1CCCC2)C1CC1,test_scaffolds
CC(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,test_scaffolds
O=C(NCCn1nc(-c2ccccn2)cc1C1CC1)c1ccsc1,test_scaffolds
COc1cccc(NC(=O)NCCn2nc(C3CC3)cc2C2CC2)c1,test_scaffolds
O=C(NCCn1nc(C2CC2)cc1C1CC1)Nc1ccccc1Cl,test_scaffolds
O=C(NCCn1nc(C(F)(F)F)c2c1CCOC2)c1ccccn1,test_scaffolds
Cn1cnnc1S(=O)(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
COc1ccc(S(=O)(=O)C2CN(C(=O)c3ccoc3)C2)cc1,test_scaffolds
O=C(Cn1cccc1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1,test_scaffolds
O=C(Cn1cnnn1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1,test_scaffolds
O=C(NCCc1cccs1)C1CCCN1c1nc2ccccc2o1,test_scaffolds
O=C(NCc1ccco1)c1cccc(Oc2ccccn2)c1,test_scaffolds
O=C(NCCCN1CCCC1=O)c1cccc(Oc2ccccn2)c1,test_scaffolds
N#Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1,test_scaffolds
O=C1CN(C(=O)c2cccc(Oc3ccccn3)c2)CCN1,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CCc2ncncc2C1,test_scaffolds
O=C(Cc1ccccc1Cl)N1CCc2ncncc2C1,test_scaffolds
CCCc1nnsc1C(=O)N1CCc2ncncc2C1,test_scaffolds
CCOc1ccc(CC(=O)N2CCc3ncncc3C2)cc1,test_scaffolds
O=C(N1CCc2ncncc2C1)C1(c2cccs2)CCCC1,test_scaffolds
CC(C)Sc1ccc(CC(=O)N2CCc3ncncc3C2)cc1,test_scaffolds
CC1(C)Cc2cccc(OCC(=O)N3CCc4ncncc4C3)c2O1,test_scaffolds
COc1ccc2ccccc2c1CCC(=O)N1CCc2ncncc2C1,test_scaffolds
O=C(CCc1cccc2ccccc12)N1CCc2ncncc2C1,test_scaffolds
CC(=O)Nc1ccc(CC(=O)N2CCc3ncncc3C2)cc1,test_scaffolds
O=C(Cc1ccc(Br)cc1)N1CCc2ncncc2C1,test_scaffolds
O=C(Cc1c(F)cccc1Cl)N1CCc2ncncc2C1,test_scaffolds
O=C(c1ccc(Cn2ccnc2)cc1)N1CCc2ncncc2C1,test_scaffolds
Cc1cccc(S(=O)(=O)N2CCc3ncncc3C2)c1,test_scaffolds
O=S(=O)(c1ccccc1F)N1CCc2ncncc2C1,test_scaffolds
COc1cccc(S(=O)(=O)N2CCc3ncncc3C2)c1,test_scaffolds
Cc1cc(F)ccc1S(=O)(=O)N1CCc2ncncc2C1,test_scaffolds
CC(=O)c1ccc(S(=O)(=O)N2CCc3ncncc3C2)cc1,test_scaffolds
COc1ccc(F)cc1S(=O)(=O)N1CCc2ncncc2C1,test_scaffolds
Cc1c(Cl)cccc1S(=O)(=O)N1CCc2ncncc2C1,test_scaffolds
O=S(=O)(c1ccc(F)c(Cl)c1)N1CCc2ncncc2C1,test_scaffolds
Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,test_scaffolds
CCOc1ccc(S(=O)(=O)N2CCc3ncncc3C2)cc1F,test_scaffolds
COc1ccc(Cl)cc1S(=O)(=O)N1CCc2ncncc2C1,test_scaffolds
O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCc2ncncc2C1,test_scaffolds
O=S(=O)(c1cc(Cl)ccc1Cl)N1CCc2ncncc2C1,test_scaffolds
O=S(=O)(c1ccc(Cl)cc1)N1CCc2ncncc2C1,test_scaffolds
O=S(=O)(c1ccccc1C(F)(F)F)N1CCc2ncncc2C1,test_scaffolds
N#Cc1ccccc1S(=O)(=O)N1CCc2ncncc2C1,test_scaffolds
O=C(NCc1ccccc1-c1ccsc1)c1ccncc1,test_scaffolds
O=C(Nc1cnn(C2CCOC2)c1)c1ccc(-n2cccc2)cc1,test_scaffolds
O=C(CSc1nc2ccccc2o1)Nc1cnn(C2CCOC2)c1,test_scaffolds
Cc1nc(C)c(C(=O)Nc2cnn(C3CCOC3)c2)s1,test_scaffolds
O=C(Nc1cnn(C2CCOC2)c1)NC1CCCC1,test_scaffolds
O=S(=O)(Nc1cnn(C2CCOC2)c1)c1cccc2cccnc12,test_scaffolds
O=C(CNC(=O)c1ccccc1)Nc1cnn(C2CCOCC2)c1,test_scaffolds
O=C(Nc1cnn(C2CCOCC2)c1)c1cc(-c2cccs2)n[nH]1,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)Nc1cnn(C2CCOCC2)c1,test_scaffolds
O=C(Nc1cnn(C2CCOCC2)c1)C1CC=CCC1,test_scaffolds
Cc1noc(C)c1C(=O)Nc1cnn(C2CCOCC2)c1,test_scaffolds
COC(C)(CNC(=O)CCc1c(C)noc1C)c1ccccc1F,test_scaffolds
COC(C)(CNC(=O)C1COc2ccccc2O1)c1ccccc1F,test_scaffolds
COC(C)(CNC(=O)c1cc(C2CC2)on1)c1ccccc1F,test_scaffolds
CCC(CNC(=O)C1COc2ccccc2O1)(OC)c1ccccc1,test_scaffolds
COC1(CNC(=O)c2cc(C)oc2C)C2CC3CC(C2)CC1C3,test_scaffolds
Cn1nc(CCC(=O)Nc2cc3ccccc3oc2=O)ccc1=O,test_scaffolds
O=C(CC1CCCC1)N1CCN(c2ccc(-n3cncn3)nn2)CC1,test_scaffolds
O=C(C1CC=CCC1)N1CCN(c2ccc(-n3cncn3)nn2)CC1,test_scaffolds
CC1Oc2ccccc2OC1C(=O)NCC(O)Cn1ccccc1=O,test_scaffolds
O=C(CC1CCCCC1)Nc1nc2c(s1)C(=O)NCCC2,test_scaffolds
Cc1sccc1-c1csc(Nc2cccnc2)n1,test_scaffolds
Cc1noc(-c2nn(C)c3c2CN(C(=O)CC2CCCC2)CC3)n1,test_scaffolds
CC(C)(C)n1nc(Cc2ccccc2O)c2c(N)ncnc21,test_scaffolds
CCc1nnc(-c2ccc(=O)n(CC(=O)N3CCCCC3)c2)o1,test_scaffolds
Cc1nn(C)c(C)c1CNC(=O)Cn1cc(-c2ccccc2)oc1=O,test_scaffolds
Cc1ccc(-c2cn(CC(=O)NC3CCCCC3)c(=O)o2)cc1,test_scaffolds
N#Cc1ccc(-c2nc(C(=O)NCC3CCCCC3)no2)cc1,test_scaffolds
N#Cc1ccc(-c2nc(C(=O)NCC3CCCO3)no2)cc1,test_scaffolds
O=C(NCC1CC1)c1noc(-c2ccccc2F)n1,test_scaffolds
O=C(NCC1CCCO1)c1noc(-c2ccccc2F)n1,test_scaffolds
Cc1n[nH]c(C)c1-c1cc(C(=O)NCCc2nccs2)n[nH]1,test_scaffolds
CSc1nnc(NC(=O)c2ccc(Cl)cc2F)s1,test_scaffolds
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(N)=O,test_scaffolds
O=C(NCc1ccccc1-c1ccsc1)c1cc2cccn2cn1,test_scaffolds
O=C(CNC(=O)c1cnc2cc[nH]c2c1)NCc1ccc(F)cc1,test_scaffolds
CN(Cc1ccccc1)C(=O)CNC(=O)c1cnc2cc[nH]c2c1,test_scaffolds
Cc1ccc(NC(=O)c2c[nH]c3cccnc23)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)CCC2)c1cnc2n[nH]nc2c1,test_scaffolds
CCC(=O)NCCNC(=O)c1ccc(N2CCCOC2=O)cc1,test_scaffolds
CC(C)NC(=O)C(NC(=O)c1cc2cn[nH]c2cn1)c1ccccc1,test_scaffolds
O=C(CNC(=O)c1cc2cccnn2n1)NCc1ccccc1,test_scaffolds
O=C(NCc1ccncc1)c1c2ccccc2n2ccsc12,test_scaffolds
CC(C)C(NC(=O)c1cnn2ncccc12)C(=O)N1CCCC1,test_scaffolds
CC(C)C(NC(=O)c1cc2ncsc2[nH]1)C(=O)N1CCOCC1,test_scaffolds
O=C(NCc1ccncc1)c1cc(-c2ccco2)no1,test_scaffolds
CC(C)C(=O)NCCNC(=O)c1ccc(-c2n[nH]c3ncccc23)[nH]1,test_scaffolds
CC(C)NC(=O)CCCNC(=O)c1cnc2snnc2c1,test_scaffolds
CC(C)NC(=O)C(NC(=O)c1cnc2snnc2c1)C(C)C,test_scaffolds
O=C(c1cc2occc2n1-c1ccccc1)N1CCCC1,test_scaffolds
Cn1cc(C(=O)NCCC(=O)Nc2ccccc2)c(=O)c2cccn21,test_scaffolds
O=C(Nc1cccc(F)c1)c1nc2ccccn2n1,test_scaffolds
Cc1ccc(NC(=O)c2nc3ccccn3n2)cc1,test_scaffolds
CC(C)c1ccccc1NC(=O)c1nc2ccccn2n1,test_scaffolds
O=C(c1cc2c(cn1)[nH]c1ncccc12)N1CCCC1,test_scaffolds
O=C(NCc1ccco1)c1cc2oc(-c3ccccc3)cc2[nH]1,test_scaffolds
O=C(Nc1cccc(Cl)c1)c1cnn2c1SCC2,test_scaffolds
COc1ccccc1NC(=O)c1ccc2ncccc2n1,test_scaffolds
O=C(Nc1cccc(Cl)c1)c1ccc2ncccc2n1,test_scaffolds
O=C(Nc1cccnc1)c1ccc2ncccc2n1,test_scaffolds
O=C(Nc1cccc(F)c1)c1ccc2ncccc2n1,test_scaffolds
O=C(Nc1ccccc1F)c1ccc2ncccc2n1,test_scaffolds
Cc1ccc(NC(=O)c2ccc3ncccc3n2)cc1,test_scaffolds
CC(C)c1ccccc1NC(=O)c1ccc2ncccc2n1,test_scaffolds
O=C(Nc1ccc(F)cc1)c1ccc2ncccc2n1,test_scaffolds
COc1ccc(NC(=O)c2ccc3ncccc3n2)cn1,test_scaffolds
COc1ccc(NC(=O)c2ccc3ncccc3n2)cc1OC,test_scaffolds
CN(C(=O)c1ccc2ncccc2n1)c1ccccc1,test_scaffolds
CCN(C(=O)c1ccc2ncccc2n1)c1ccccc1,test_scaffolds
O=C(c1ccc2ncccc2n1)N1CCc2ccccc2C1,test_scaffolds
CCN(C(=O)c1ccc2ncccc2n1)c1cccc(C)c1,test_scaffolds
CC(C)NC(=O)c1cc(-c2ccccc2)n2ccccc12,test_scaffolds
COCCNC(=O)c1cc(-c2ccccc2)n2ccccc12,test_scaffolds
O=C(NCc1cccnc1)c1cc(-c2ccccc2)n2ccccc12,test_scaffolds
CCN(CC)C(=O)c1cc(-c2ccccc2)n2ccccc12,test_scaffolds
CN(Cc1ccccc1)C(=O)c1cn2ccnc2cc1-c1ccccc1,test_scaffolds
O=C(c1cc2cc(-c3ccccc3)ccn2n1)N1CCCC1,test_scaffolds
O=C(Nc1cccc(OCc2cccnc2)c1)c1cccn2nccc12,test_scaffolds
COc1ccccc1OCCNC(=O)c1cccn2nccc12,test_scaffolds
O=C(NCCOc1ccc(Cl)cc1)c1cccn2nccc12,test_scaffolds
O=C(NCCOc1ccccc1Cl)c1cccn2nccc12,test_scaffolds
O=C(Cc1c2cccccc-2[nH]c1=O)NCCc1ccccc1,test_scaffolds
COc1ccc(NC(=O)Cc2c3cccccc-3[nH]c2=O)cn1,test_scaffolds
O=C(NC1CCCCC1)c1ccc2c(c1)[nH]c(=O)c1ccncc12,test_scaffolds
O=C(NCc1cccnc1)c1ccc2c(c1)[nH]c(=O)c1ccncc12,test_scaffolds
O=C(c1ccc2c(c1)[nH]c(=O)c1ccncc12)N1CCc2ccccc21,test_scaffolds
O=C(NCc1ccccn1)c1ccc2c(c1)[nH]c(=O)c1ccncc12,test_scaffolds
O=C(NCc1cccs1)c1ccc2c(c1)[nH]c(=O)c1ccncc12,test_scaffolds
O=C(NCc1cccc(F)c1)c1ccc2c(c1)[nH]c(=O)c1ccncc12,test_scaffolds
O=C(NCc1ccc(F)cc1)c1ccc2c(c1)[nH]c(=O)c1ccncc12,test_scaffolds
CN(C(=O)c1ccc2c(c1)[nH]c(=O)c1ccncc12)C1CCCCC1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1ccc2c(c1)[nH]c(=O)c1ccncc12,test_scaffolds
O=C(NCCOc1ccc2c(c1)OCO2)c1cc2c(cn1)OCC2,test_scaffolds
O=C(c1cc2c(cn1)OCC2)N1CCc2ccccc2C1,test_scaffolds
CC1(C)COc2cnc(C(=O)N3CCc4ccccc4C3)cc21,test_scaffolds
CC(C)NC(=O)c1ccc2c(c1)Nc1nccnc1S2,test_scaffolds
CC(C)CNC(=O)c1ccc2c(c1)Nc1nccnc1S2,test_scaffolds
CC(C)CCNC(=O)c1ccc2c(c1)Nc1nccnc1S2,test_scaffolds
O=C(NCCc1ccccn1)c1ccc2c(c1)Nc1nccnc1S2,test_scaffolds
O=C(c1ccc2c(c1)Nc1nccnc1S2)N1CCCC1,test_scaffolds
Cn1c(C(=O)NCC2CCCCC2)cc2cnc3[nH]ccc3c21,test_scaffolds
O=C(NCCCOc1ccc2c(c1)OCO2)c1[nH]cc2c1CCC2,test_scaffolds
O=C(NCCc1ccccn1)c1[nH]cc2c1CCC2,test_scaffolds
COc1ccccc1NC(=O)c1[nH]cc2c1CCC2,test_scaffolds
COc1ccc(NC(=O)c2[nH]cc3c2CCC3)cc1OC,test_scaffolds
O=C(Cc1cc2c(s1)CCCC2=O)NC1CCCC1,test_scaffolds
O=C(Cn1ccc2ncccc2c1=O)NC1CCCCCC1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCn2nc(-c3ccccn3)nc2C1,test_scaffolds
O=C(c1cccc(F)c1)N1CCn2nc(-c3ccccn3)nc2C1,test_scaffolds
O=C(c1ccc(Cl)cc1)N1CCn2nc(-c3ccccn3)nc2C1,test_scaffolds
O=C(c1cccc(Cl)c1)N1CCn2nc(-c3ccccn3)nc2C1,test_scaffolds
O=C(c1ccccc1Cl)N1CCn2nc(-c3ccccn3)nc2C1,test_scaffolds
O=C(NC1CCCCC1)N1CCn2nc(-c3ccccn3)nc2C1,test_scaffolds
CC(C)CC(=O)NCC(=O)N1Cc2nn3nccnc3c2C1,test_scaffolds
CC(C)(C)CC(=O)N1Cc2nn3nccnc3c2C1,test_scaffolds
O=C(c1ccc2ccccc2c1)N1Cc2nn3nccnc3c2C1,test_scaffolds
O=C(C1CCCCC1)N1CCc2onc(-c3ccncc3)c2C1,test_scaffolds
O=C(NC(c1cccnc1)C(F)(F)F)c1n[nH]cc1Cl,test_scaffolds
COc1cc(NC(=O)N(C)Cc2cnc(N)nc2)cc(OC)c1OC,test_scaffolds
CCC(=O)NCc1ccccc1-c1ccnc(C)c1,test_scaffolds
c1cnc(SCc2ccc(-c3nc(C4CCOC4)no3)o2)nc1,test_scaffolds
CC(C)(C)n1nc(-c2ccncc2)nc1-c1cc[nH]n1,test_scaffolds
Cc1cc(C)n(-c2ccc(-c3nc(C4CCOC4)no3)cc2)n1,test_scaffolds
Cc1ccc2c(=O)cc(C(=O)N3CCC(C)(O)C(O)C3)oc2c1,test_scaffolds
CCOc1ccc(NC(=O)NCCc2nc(C)cc(C)n2)c(F)c1,test_scaffolds
O=C(NC1CC1)c1ccc(-c2cccc(CN3CCOCC3)c2)s1,test_scaffolds
CC(=O)N1CCCC(c2nc(-c3cn4ccccc4n3)no2)C1,test_scaffolds
Cc1c[nH]nc1C1CCN(C(=O)Nc2ccc(C#N)cc2F)CC1,test_scaffolds
Cc1n[nH]c(C)c1Cc1nc(-c2ccncc2)nn1CCO,test_scaffolds
c1nc(-c2ccc(-c3nc(C4CCOC4)no3)cc2)n[nH]1,test_scaffolds
CCOC(=O)N1CCC(NC(=O)Nc2ccc3scnc3c2)CC1,test_scaffolds
CC(C)CCn1cc(-c2cnn3cccnc23)cn1,test_scaffolds
COc1ccc(-c2cccc(C(C)O)n2)c(OC)n1,test_scaffolds
COc1cc(-c2nn(C)c3cccc(C)c23)cc(OC)c1OC,test_scaffolds
COCCN1CC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1=O,test_scaffolds
O=C(CN1CC(c2ccccc2)CC1=O)NC1(CO)CCCC1,test_scaffolds
CN(C)C(=O)N1CCN(C(=O)C2CCOc3ccccc3C2)CC1,test_scaffolds
Cn1nc(-c2ccc(Cl)c(C(F)(F)F)c2)nc1N1CCOCC1,test_scaffolds
Cc1nc(-c2cccc(-n3cccn3)c2)n(CCO)n1,test_scaffolds
Cc1ccc(NC(=O)NC(C)c2nccs2)c(C)n1,test_scaffolds
CCn1cc(NC(=O)NCCCSc2nnc(C)s2)c(C)n1,test_scaffolds
O=C(Cc1cscn1)N1CCCC1c1ccco1,test_scaffolds
Cn1nc(C(F)(F)F)c(Cl)c1C(=O)N1CCC(C)(O)C(O)C1,test_scaffolds
Cc1nnc(CCNC(=O)C2CCOc3ccccc3C2)s1,test_scaffolds
COC(=O)c1ccc(NC(=O)NCCc2nc(C)cc(C)n2)c(C)c1,test_scaffolds
C=CCN1CC(NC(=O)c2cnc(C)cn2)CC1C(=O)NCC,test_scaffolds
COc1ccc(F)c(-c2ccc(C(N)=O)s2)c1,test_scaffolds
c1ccc(-c2nccn2Cc2nc(C3CCOC3)no2)cc1,test_scaffolds
O=c1cnc(-c2nc(C3CCOCC3)nn2CC2COCCO2)c[nH]1,test_scaffolds
CCn1nc(CC(C)C)cc1-c1nc(CCOC)no1,test_scaffolds
Cc1ncc(C(=O)NCCCn2c(C)cccc2=O)c(=O)[nH]1,test_scaffolds
Cn1nnnc1SCCNC(=O)Nc1ccc(F)nc1,test_scaffolds
CNC(=O)c1ccc(OC)c(-c2ccncc2F)c1,test_scaffolds
Cc1nc(CC(=O)N2CCC3(CC2)c2ccccc2CC3O)cs1,test_scaffolds
CCc1cc(C(=O)N2CCC(C)(O)C(O)C2)cc(=O)[nH]1,test_scaffolds
Cc1noc(C)c1Cc1nc(C2CCOCC2)nn1CC(F)(F)F,test_scaffolds
COc1ccc(-c2ccc3c(cnn3C)c2)c(OC)n1,test_scaffolds
Cc1cc(C)cc(NC(=O)N2Cc3nc(C)[nH]c(=O)c3C2)c1,test_scaffolds
CCn1nc(Cc2ccccc2OC)nc1CCn1ccccc1=O,test_scaffolds
CCCSc1ccccc1NC(=O)N(C)Cc1cnc(N)nc1,test_scaffolds
Cc1ccc(CCNc2nccc(-c3ccccn3)n2)o1,test_scaffolds
O=C(CCc1n[nH]c2c1CCCC2)N(Cc1ccsc1)C1CC1,test_scaffolds
CN(Cc1n[nH]c2c1CCC2)C(=O)Nc1ccnn1Cc1ccco1,test_scaffolds
Cc1nc2c(c(NCC(=O)N3CCCC3)n1)Cc1ccccc1OC2,test_scaffolds
CCCn1ncc(-c2nc(CCOC)no2)c1C,test_scaffolds
O=C(CCCc1cn[nH]c1)N1CCC(OCc2ccccc2)CC1,test_scaffolds
Cc1cc(C(=O)NC2CCCCC2O)c(=O)[nH]c1C,test_scaffolds
COCCc1noc(C2CC(=O)N(C3CC3)C2)n1,test_scaffolds
CCCn1nc(-c2ccc(C)o2)nc1C(CC)OC,test_scaffolds
Fc1cccc(-n2nc(C3CC3)nc2CCn2cnnn2)c1,test_scaffolds
Cc1n[nH]cc1-c1c(C(C)(C)C)nc2ncccn12,test_scaffolds
Cc1nn(C)c2nc(NCc3noc(C(N)=O)n3)sc12,test_scaffolds
Cc1ncc(-c2nc(C3CCOC3)no2)c(-c2ccccc2)n1,test_scaffolds
CCCn1cnnc1CNC(=O)Nc1ccnn1CC1CC=CCC1,test_scaffolds
c1cc2c(c(-c3nc(C4CCOC4)no3)c1)OCCO2,test_scaffolds
CCCn1nc(CCOC)nc1-c1cc(C)nc(C)c1,test_scaffolds
Cc1nc(C)c(CC(=O)N2CCC(C)(O)C(O)C2)s1,test_scaffolds
CC(C)c1cc(-c2nc(CN3CCOCC3)no2)n(C)n1,test_scaffolds
CCOC(=O)N1CCN(C(=O)CCc2n[nH]c3c2CCCC3)CC1,test_scaffolds
Cc1nn(C)c2nc(N3CCN4C(=O)CN(C)C(=O)C4C3)sc12,test_scaffolds
COc1nc(C)cc(C)c1CNC(=O)Nc1cn(C)nn1,test_scaffolds
CCc1ccc2nc(C)cc(C(=O)N3CCOCC(CO)C3)c2c1,test_scaffolds
COc1ccnc(N2CC3c4ccccc4OCC3(CO)C2)n1,test_scaffolds
Cc1cnn(C(C)C2CC2)c1NC(=O)N1CCC(c2cc[nH]n2)CC1,test_scaffolds
Cc1nnc2n1C(C)CN(C(=O)c1cccc(-c3ncc[nH]3)c1)C2,test_scaffolds
COCCNC(=O)c1cccc(NC(=O)NC2CCC2)c1C,test_scaffolds
CC(C)Cc1nc(CN2CC3c4ccccc4OCC3(CO)C2)no1,test_scaffolds
O=C(C1CCC1)N1CCC(c2nc(CN3CCOCC3)no2)CC1,test_scaffolds
Cc1cc(C(=O)N2CC3c4ccccc4OCC3(CO)C2)c(C)o1,test_scaffolds
CS(=O)(=O)NC1CCN(c2ccc3cccc(Cl)c3n2)CC1,test_scaffolds
Cc1nc(-c2c(C)nn(C)c2C)n(Cc2ccccc2)n1,test_scaffolds
CSc1ccc2c(c1)CCN(C(=O)c1cccc(-n3cccn3)c1)C2,test_scaffolds
COc1nccc(-c2cccc(-n3cccn3)c2)c1C#N,test_scaffolds
N#Cc1cnn2cc(C=CC3CCCCC3)cnc12,test_scaffolds
COC(=O)CCN1CCN(c2nc3c(s2)c(C)nn3C)CC1,test_scaffolds
Cc1nn(CCC(N)=O)c(C)c1-c1cncc(N)c1,test_scaffolds
CNC(=O)C1CCCCC1c1nc(CCOC)nn1C1CCCCC1,test_scaffolds
COc1cc2c(cc1OC)CN(c1nccc(-c3ccncc3)n1)CC2,test_scaffolds
C=C(C)CN1CCN(c2nc3c(s2)c(C)nn3C)CC1,test_scaffolds
Cc1cc(CC2COCC2NC(=O)Cn2cc(Cl)c(C)n2)on1,test_scaffolds
Cc1nnc(-c2ccccc2-c2cnn(CCN3CCOCC3)c2)o1,test_scaffolds
COc1cccc(Nc2nc3c(s2)c(C)nn3C)n1,test_scaffolds
Cc1cc(C(=O)NC2CCCN(C(=O)c3ccco3)C2)c(=O)[nH]c1C,test_scaffolds
CN(Cc1ccc2nonc2c1)c1nccc(-c2cccnc2)n1,test_scaffolds
COCc1noc(CNC(=O)Nc2ccnn2CC2CC=CCC2)n1,test_scaffolds
Cc1nn(C)c2nc(N3CCCC(O)(CO)CC3)sc12,test_scaffolds
Cc1ccc2c(-c3c(C)nn(CC(N)=O)c3C)cccc2n1,test_scaffolds
O=C(NCC1CCCO1)Nc1ccccc1CCc1ccccn1,test_scaffolds
CCCn1nc(-c2ccncc2)nc1C1(COC)CCC1,test_scaffolds
O=C(Nc1cccc(-c2ccccn2)c1)NC1CCC(O)CC1,test_scaffolds
CCCCC1C(=O)N(C)CCN1C(=O)Nc1cccc2[nH]nnc12,test_scaffolds
CN(C)C(=O)Cc1ccc(-c2cccc(C(=O)NC3CC3)c2)cc1,test_scaffolds
CCSc1cccc(-c2cnc3c(C(N)=O)cnn3c2)c1,test_scaffolds
Cc1nc(SCc2cc(=O)[nH]c3ccccc23)[nH]c1C,test_scaffolds
Cn1nc(C(=O)N2CC3c4ccccc4OCC3(CO)C2)ccc1=O,test_scaffolds
CC(=O)Nc1cccc(OCc2nnc(-c3ccc(C)o3)o2)c1,test_scaffolds
Cc1nn(C)c2nc(N(C)Cc3noc(CC(C)C)n3)sc12,test_scaffolds
Cc1cccc(N2CCN(Cc3nc(C4CCOC4)no3)CC2)c1,test_scaffolds
Cn1ncc(-c2ccccc2)c1NC(=O)NC1CCC(O)CC1,test_scaffolds
COc1ccc(-c2c(C)nn(CC(N)=O)c2C)c(OC)n1,test_scaffolds
CCN(CC)C(=O)c1ccc(-c2ccncc2C)cc1,test_scaffolds
COc1c(F)cc(F)cc1-c1cnn2cccnc12,test_scaffolds
Cc1ccc(NC(=O)N2Cc3nc(C)n(C)c(=O)c3C2)c(F)c1,test_scaffolds
Cc1ccc2c(c1)c(-c1ccccc1C(N)=O)nn2C,test_scaffolds
O=C1CCCN1CCC1CCCCN1C(=O)Nc1cncc(F)c1,test_scaffolds
CCn1nc(CC(C)C)cc1-c1nc(CN2CCOCC2)no1,test_scaffolds
COCc1ccc(C(=O)N(C)Cc2cnn(C(C)C)c2)o1,test_scaffolds
COCC(=O)N1CCC(c2nc(CN3CCOCC3)no2)CC1,test_scaffolds
COc1ccc(-c2ccncc2F)c2cccnc12,test_scaffolds
CCc1nc(C2COCCO2)n(-c2ccc3nc(C)sc3c2)n1,test_scaffolds
OCCn1nc(-c2c[nH]c3ccccc23)nc1C1CCCCO1,test_scaffolds
OCc1csc(N2CCC(CCn3cccn3)CC2)n1,test_scaffolds
COc1nc2c(cc1-c1nc(C3CCOC3)no1)CCC2,test_scaffolds
Cn1nc(-c2cccnc2)cc1NC(=O)NCCN1CCCOC1=O,test_scaffolds
Cc1n[nH]c(-c2nc(C3CC3)nn2C2CCCCC2)c1Cl,test_scaffolds
CNc1cc(C(=O)N2CCN(C(=O)OC)CC2)ccn1,test_scaffolds
CC1(O)CCN(C(=O)Cc2cncs2)CC1O,test_scaffolds
CCC=CCC(=O)NC1CC(C(=O)NCC)N(C(=O)c2ccon2)C1,test_scaffolds
Cn1nc(-c2ccc(S(C)(=O)=O)cc2)nc1N1CCOCC1,test_scaffolds
c1cncc(-c2noc(CCc3nc(C4CCOC4)no3)n2)c1,test_scaffolds
CCNC(=O)c1ccnc(N(C)Cc2cnn(-c3ccccc3)c2)c1,test_scaffolds
COc1cc2c(cc1CNC(=O)CCCc1cn[nH]c1)CCC2,test_scaffolds
COc1cc(N2CCCN(c3ccc(F)cc3)CC2)nc(N)n1,test_scaffolds
Cc1ncc(C(=O)NCCC2CCCCN2S(C)(=O)=O)c(=O)[nH]1,test_scaffolds
COCCN1CC(NC(=O)Nc2ccc(Cl)cc2F)CC1=O,test_scaffolds
Cc1cc(CC2COCC2NC(=O)c2c(C)[nH]c(C)cc2=O)on1,test_scaffolds
CCSc1ccccc1NC(=O)NCCNc1nc(C)cc(=O)[nH]1,test_scaffolds
Cc1cc(NC(=O)NC2CCCCC2OCc2ccccc2)n(C)n1,test_scaffolds
c1cc(-c2nc(C3CCOC3)no2)cc(-n2cnnc2)n1,test_scaffolds
O=C1CCc2cc(F)cc(NC(=O)NC3COC4(CCCC4)C3)c2N1,test_scaffolds
CSc1ccc(NC(=O)N2CC=C(C)CC2)cc1,test_scaffolds
CSc1cccc(NC(=O)N2CCC(Cc3nc(C)no3)CC2)c1,test_scaffolds
OCCn1nc(C2CCCC2)nc1C1CCOC1,test_scaffolds
COCC(=O)Nc1cccc(NC(=O)NCCc2n[nH]c(C)n2)c1C,test_scaffolds
CSc1ccccc1NC(=O)NCCc1nc(C)cc(C)n1,test_scaffolds
Cc1nc(Cn2cccnc2=O)n(Cc2ccccc2)n1,test_scaffolds
c1ccc(-c2cc(-c3nc(C4CCOC4)no3)on2)cc1,test_scaffolds
COc1cc(-c2ccc3[nH]c(C(C)O)nc3c2)c(Cl)cn1,test_scaffolds
Cc1n[nH]nc1-c1nc(-c2ccc(C(N)=O)cc2)nn1C(C)(C)C,test_scaffolds
Cc1cc(C(=O)NC2CCCC2OCc2ccccc2)c(=O)[nH]c1C,test_scaffolds
CNC(=O)Cc1ccc(-c2cc(OC)ncc2Cl)cc1,test_scaffolds
Cc1cc(-c2ccccc2C(=O)N(C(C)C)C(C)C)c(=O)[nH]c1C,test_scaffolds
COCC(=O)Nc1cccc(NC(=O)N2CCCCCC2)c1C,test_scaffolds
Cn1nc(-c2ccc(O)cc2)nc1N1CCOCC1,test_scaffolds
COc1cc(-c2nc(N3CCOCC3)n(C)n2)c(Cl)cn1,test_scaffolds
CC(=O)c1cccc(-c2ccc(C(N)=O)s2)c1F,test_scaffolds
Cc1nc(CCNC(=O)Nc2cn(C(C)C)nn2)nc2c1CCCC2,test_scaffolds
CSc1cccc(NC(=O)N2CCCCCC2CO)c1,test_scaffolds
c1ccc2c(c1)Cc1c(ncnc1N1CCOCC1)CO2,test_scaffolds
c1c[nH]c(-c2nc(-c3ccncc3)nn2C2CCCCC2)c1,test_scaffolds
CNC(=O)Cn1cc(-c2ccc3c(c2)OCO3)cn1,test_scaffolds
CN(C)c1nccnc1N(C)CC1CCN(c2ccccc2)C1,test_scaffolds
COCCN(Cc1ccccn1)C(=O)Nc1c(C)noc1C,test_scaffolds
COc1ccc(-c2ccc[nH]c2=O)c2cccnc12,test_scaffolds
COc1cc(-c2ccc(CO)cc2CO)c(Cl)cn1,test_scaffolds
CCNC(=O)C1CC(NC(=O)CO)CN1C(=O)c1ccc(OC)o1,test_scaffolds
CCc1ccc(Cn2nc(C)nc2COCC2CCCO2)cc1,test_scaffolds
CCCN1CC(NC(=O)c2cnccn2)CC1C(=O)N(CC)CC,test_scaffolds
CCCCn1nc(-c2ccco2)nc1CNS(C)(=O)=O,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)NCCNC(=O)c1ccccc1Cl,test_scaffolds
COc1nc2c(cc1-c1nc(-c3ccc(C)o3)nn1CCO)CCC2,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1ccc(S(C)(=O)=O)cc1,test_scaffolds
CCNC(=O)Nc1ccc(-c2ccc(C(N)=O)s2)cc1OC,test_scaffolds
CCCC1CCCN1C(=O)Nc1cc(C)nn1C(C)C,test_scaffolds
COCCn1cnnc1C(C)NC(=O)Nc1cncc(F)c1,test_scaffolds
Cc1[nH]c(=O)[nH]c(=O)c1-c1ccc(C(=O)N(C)C)cc1,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1ccccc1CCC(=O)N(C)C,test_scaffolds
COc1cccc(C2CCN2C(=O)c2cc3c([nH]c2=O)CCCC3)c1,test_scaffolds
Cc1nn(C)c2nc(N3CCN(C(=O)N(C)C)CC3)sc12,test_scaffolds
Cn1nc(-c2ccc3c(c2)OCO3)nc1N1CCCCC1,test_scaffolds
COCc1nc(CNc2nc3c(s2)c(C)nn3C)no1,test_scaffolds
COc1ccccc1OC1CN(c2ccc(C)nn2)C1,test_scaffolds
COc1ccc(-c2c(C)nn(CCC(N)=O)c2C)cn1,test_scaffolds
CCn1ccc(C(=O)N2CCc3[nH]cnc3C2)cc1=O,test_scaffolds
CCc1nn(C)c(NC(=O)NC(COC)c2ccnn2C)c1C,test_scaffolds
COCCn1cnnc1CN(C)C(=O)Nc1ccc(C)nc1C,test_scaffolds
FC(F)(F)Cn1nc(-c2ccncc2)nc1CN1CCOCC1,test_scaffolds
Cc1cc(Cl)ccc1OCC(=O)N1CCC(C)(O)C(O)C1,test_scaffolds
Cn1cc(Cl)c(-c2nc(-c3ccncc3)nn2C2CCCCC2)n1,test_scaffolds
COC(=O)c1ccc(NC(=O)NC2CCC(=O)N(C)C2)cc1Cl,test_scaffolds
Cn1cc(-c2nc(CC(N)=O)nn2Cc2ccccc2)cn1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CCC(C)(O)C(O)C1,test_scaffolds
COCC1CCCN1C(=O)c1ccc(-c2ccc(OC)cc2)[nH]c1=O,test_scaffolds
CCSc1nc2ccc(NC(=O)NCCN3CCNC3=O)cc2o1,test_scaffolds
CC(=O)N1CCN(C(=O)NCc2ccccc2)CC2(CNC(=O)C2)C1,test_scaffolds
CC(=O)N1CC2CC3C(C1)(CN(Cc1ccccc1)S3(=O)=O)O2,test_scaffolds
CCN1CC23CN(C(=O)c4ccccc4)CC(CC2S1(=O)=O)O3,test_scaffolds
CN1CC23CN(C(=O)c4ccccc4)CC(CC2S1(=O)=O)O3,test_scaffolds
CCNC(=O)c1ccc2ccc(N(C)c3ccccc3)n2c1,test_scaffolds
COCCNC(=O)c1ccc2ccc(N(C)c3ccccc3)n2c1,test_scaffolds
COCCN(C)C(=O)c1ccc2ccc(N(C)c3ccccc3)n2c1,test_scaffolds
COc1ccc(N(C)c2ccc3ccc(C(=O)N(C)C)cn23)cc1,test_scaffolds
CCCNC(=O)c1cc2c(c3ccccc3n2C)n1CCOC,test_scaffolds
COCCn1c(C(=O)NC(C)C)cc2c1c1ccccc1n2C,test_scaffolds
COCCn1c(C(=O)N(C)C)cc2c1c1ccccc1n2C,test_scaffolds
CC(C)NC(=O)c1cc2c(c3ccccc3n2C)n1S(C)(=O)=O,test_scaffolds
CCCNC(=O)c1cc2c(c3ccccc3n2C)n1C,test_scaffolds
Cc1cnc(CNC(=O)c2cc3c(c4ccccc4n3C)n2C)cn1,test_scaffolds
CN(C)C(=O)c1cc2c(c3ccccc3n2C)n1C,test_scaffolds
Cn1c(C(=O)N2CCCCC2)cc2c1c1ccccc1n2C,test_scaffolds
COCCN(C)C(=O)c1cc2c(c3ccccc3n2C)n1C(C)C,test_scaffolds
CCCNC(=O)c1cc2c(c3ccccc3n2C)n1C(=O)N(C)C,test_scaffolds
COCCNC(=O)c1cc2c(c3ccccc3n2C)n1C(=O)N(C)C,test_scaffolds
CC(C)NC(=O)c1cc2c(c3ccccc3n2C)n1C(=O)N(C)C,test_scaffolds
CN(C)C(=O)c1cc2c(c3ccccc3n2C)n1C(=O)N(C)C,test_scaffolds
CC(C)NC(=O)c1cc2c(c3ccccc3n2C)n1-c1ncccn1,test_scaffolds
CN(C)C(=O)c1cc2c(c3ccccc3n2C)n1-c1ncccn1,test_scaffolds
COCCn1c(C(=O)N(C)C)cc2c1c1ccccc1n2C(C)C,test_scaffolds
CC(C)n1c2ccccc2c2c1cc(C(=O)N(C)C)n2S(C)(=O)=O,test_scaffolds
COCCNC(=O)c1cc2c(c3ccccc3n2C(C)C)n1C,test_scaffolds
COCCN(C)C(=O)c1cc2c(c3ccccc3n2C(C)C)n1C,test_scaffolds
CC(C)n1c2ccccc2c2c1cc(C(=O)N(C)C)n2C(=O)N(C)C,test_scaffolds
CC(C)n1c2ccccc2c2c1cc(C(=O)N(C)C)n2-c1ncccn1,test_scaffolds
O=C(NCc1ccccc1)c1cc2c(s1)CCN2c1ncccn1,test_scaffolds
O=C(NCc1ccccn1)c1cc2c(s1)CCN2C(=O)C1CC1,test_scaffolds
COCCN1CCCc2sc(C(=O)N3CCCC3)nc21,test_scaffolds
CC(=O)N1CCCc2sc(C(=O)NC3CC3)nc21,test_scaffolds
CC(=O)N1CCc2nc(C(=O)Nc3cccnc3)sc2CC1,test_scaffolds
CC(C)C(=O)N1CCc2nc(C(=O)Nc3cccnc3)sc2CC1,test_scaffolds
COCC(=O)N1CCc2nc(C(=O)Nc3cccnc3)sc2CC1,test_scaffolds
CC(C)C(=O)N1CCc2nc(C(=O)N3CCCCC3)sc2CC1,test_scaffolds
COCC(=O)N1CCc2nc(C(=O)N3CCCCC3)sc2CC1,test_scaffolds
O=C(NCc1cccs1)c1nc2c(o1)CN(Cc1cccnc1)C2,test_scaffolds
Cc1ccc(CNC(=O)c2nc3c(o2)CN(c2ncccn2)C3)o1,test_scaffolds
COc1ccc(-c2c(C)nn(CCC(N)=O)c2C)c2cccnc12,test_scaffolds
COC(C)c1ccc(-c2cnc3c(C(N)=O)cnn3c2)cc1,test_scaffolds
Cc1nn(C)c2nc(NCCNC(=O)c3ccccc3Cl)sc12,test_scaffolds
NC(=O)CCn1cc(-c2ccc3ncccc3c2)cn1,test_scaffolds
CCC(=O)N1CCCC(c2nc(-c3cn4ccccc4n3)no2)C1,test_scaffolds
CCC(O)Cn1nc(CC(N)=O)nc1CN1CCCC1=O,test_scaffolds
Cc1cc(C)n(CCNC(=O)Nc2ccc3c(c2)OCO3)c(=O)n1,test_scaffolds
Cc1nc(C(=O)N(CCc2ccccc2)Cc2ccco2)cs1,test_scaffolds
CCSc1ccccc1NC(=O)NCCn1nc(C)nc1C,test_scaffolds
Cn1nc(C(C)(C)C)cc1NC(=O)NCCCn1ccnn1,test_scaffolds
Cc1c(-c2cc(-c3nc(C4CCOC4)no3)no2)cnn1C,test_scaffolds
N#Cc1ccc(NC(=O)NC2CCCCC2O)c(F)c1,test_scaffolds
Cc1nc(-c2ccc(CO)cc2)n(CCc2ccccc2)n1,test_scaffolds
COc1ccc(-c2ccncc2N)c(OC)c1OC,test_scaffolds
Cc1ncsc1CCCNc1nccc(-c2ccccn2)n1,test_scaffolds
CCn1nc(C(C)C)cc1-c1nc(CN2CCOCC2)no1,test_scaffolds
COCCOc1ccc(-c2cc(C)c(C)[nH]c2=O)cc1,test_scaffolds
COc1cc(-c2cc(C)ccc2OCC(N)=O)c(Cl)cn1,test_scaffolds
Cc1nnnn1CCC(=O)N1CCCC(CO)(CC2CC2)C1,test_scaffolds
Cc1cc(N2CCCC(CCC(=O)N(C)C)C2)nc2ccc(F)cc12,test_scaffolds
Cc1cc(-n2cnnc2)ncc1-c1cnn(CCC(C)C)c1,test_scaffolds
CC1(O)CCN(C(=O)c2ccc3nccn3c2)CC1O,test_scaffolds
Cc1nc(C)n(CCCNc2nc3c(s2)c(C)nn3C)n1,test_scaffolds
Cc1cnc(CNC(=O)C2COc3ccccc3O2)cn1,test_scaffolds
COc1cc2c(cc1CNc1nc3c(s1)c(C)nn3C)OCCO2,test_scaffolds
CCC(O)Cn1nc(-c2ccccc2)nc1-c1cn[nH]n1,test_scaffolds
CC(=O)c1cccc(-c2nc(N3CCOCC3)n(C)n2)c1,test_scaffolds
c1ccc(COCCCc2nc(C3CCOC3)no2)cc1,test_scaffolds
CC1(O)CCN(C(=O)CCC(=O)Nc2ccccc2)CC1O,test_scaffolds
CCCOc1c(Cl)cccc1NC(=O)N(C)Cc1cnc(N)nc1,test_scaffolds
Cn1nc(-c2cc3ccccc3o2)nc1N1CCCCC1,test_scaffolds
Cc1nn(C)c2nc(NCCCn3cncn3)sc12,test_scaffolds
CC1(O)CCN(C(=O)c2cccc3c2NCCC3)CC1O,test_scaffolds
COc1ccc(C2(c3nc(C4CCOC4)no3)CC2)cc1,test_scaffolds
CCCc1nc(CNc2nc3c(s2)c(C)nn3C)cs1,test_scaffolds
Cc1[nH]c(-c2ccccc2)nc1C(=O)N1Cc2nnc(C)n2C(C)C1,test_scaffolds
Cn1cnc2cc(C(=O)NCC3CCOc4ccccc4C3)ccc21,test_scaffolds
CCOc1ccc(NC(=O)NCCNc2nc(C)cc(=O)[nH]2)c(F)c1,test_scaffolds
COCC1(N(C)C(=O)Nc2cc(F)ccc2Cl)CC1,test_scaffolds
CCNC(=O)Nc1ccc(-c2ccc(C(=O)N(C)C)s2)cc1,test_scaffolds
O=C(c1cccc(-c2ccc3[nH]c(=O)[nH]c(=O)c3c2)c1)N1CCCCC1,test_scaffolds
CC(C)Cc1cc(CNC(=O)Nc2ccc3cnoc3c2)on1,test_scaffolds
CCN(CC)C(=O)C1CC(NC(=O)Cc2ccc(C)c(C)c2)CN1C,test_scaffolds
CCC(=O)Nc1cc(NC(=O)NC(C)Cn2cncn2)ccc1OC,test_scaffolds
Cn1nc(-c2ccc(F)cc2C(F)(F)F)nc1N1CCOCC1,test_scaffolds
COc1cc(C)cc(-c2cnn3cccnc23)c1OC,test_scaffolds
COc1ccc(-c2ccc(C(N)=O)s2)cc1Cl,test_scaffolds
Cc1cc(C)n(Cc2ccc(N3CCC(C)(O)C(O)C3)nc2)n1,test_scaffolds
NC(=O)c1ccc(-c2ccc(N3CCOCC3)cc2)cc1Cl,test_scaffolds
CC(C)n1cnnc1CCNC(=O)Nc1cccc(-n2cncn2)c1,test_scaffolds
O=C(Nc1ccc(C(F)(F)F)cc1)N1CCCCCC1CO,test_scaffolds
Cc1ccc(-c2cccc(C(C)O)n2)c(-n2cccn2)c1,test_scaffolds
COc1nc2ccccc2cc1-c1ccncc1N,test_scaffolds
CC1(O)CCN(C(=O)c2ccc3[nH]nnc3c2)CC1O,test_scaffolds
CCC(=O)Nc1ccc(F)c(NC(=O)NC2CCC2)c1,test_scaffolds
Cc1nc2c(c(=O)n1C)CN(C(=O)C1CCOc3ccccc3C1)C2,test_scaffolds
Cc1nn(C)c2nc(N3CCN(C(=O)CC(C)C)CC3)sc12,test_scaffolds
Fc1cnc(N2CCN(CCn3cncn3)CC2)nc1N1CCCC1,test_scaffolds
O=C(c1ccco1)N1CCCN(c2nccc(-c3ccncc3)n2)CC1,test_scaffolds
COCCc1noc(-c2oc3cc(OC)ccc3c2C)n1,test_scaffolds
c1ccc(-c2ccnc(NC3COCC3N3CCCC3)n2)nc1,test_scaffolds
Cc1noc(CC2CCN(C(=O)Nc3ccc(F)nc3)CC2)n1,test_scaffolds
CC(O)c1nc2ccc(-c3ccc4c(c3)OCO4)cc2[nH]1,test_scaffolds
c1cc(-c2ncc[nH]2)cc(-c2nc(C3CCOC3)no2)c1,test_scaffolds
CN(C)C(=O)CCc1cccc(NC(=O)NCCc2n[nH]c(N)n2)c1,test_scaffolds
COCCOc1ccccc1NC(=O)N1CCC(c2cc[nH]n2)CC1,test_scaffolds
CN(Cc1noc(C2CCC2)n1)C(=O)C1CCOc2ccccc2C1,test_scaffolds
CCOC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)o1,test_scaffolds
Cn1nc(C(F)(F)F)cc1C(=O)N1CCC(C)(O)C(O)C1,test_scaffolds
CCn1nc(-c2ccc3c(c2)OCCO3)nc1N(C)C,test_scaffolds
Cc1ncsc1CCC(=O)NCc1cccc(N2CCCC2)c1,test_scaffolds
CCn1nc(COc2cccc(F)c2)nc1-c1c[nH]c(=O)c(Cl)c1,test_scaffolds
O=C(Cc1cscn1)N1CCC(C(O)c2cccs2)CC1,test_scaffolds
Cc1nonc1OCCNC(=O)Nc1cn(C)nn1,test_scaffolds
O=C(Nc1cnns1)N1CCc2sccc2C1,test_scaffolds
c1cc2c(cc1-c1nc(C3CCC3)n[nH]1)OCCO2,test_scaffolds
CC(C)n1cc(NC(=O)NCCc2nc(-c3cccnc3)n[nH]2)nn1,test_scaffolds
CCCN1CC(NC(=O)Nc2ccc(OCC)cc2F)CC1=O,test_scaffolds
CCc1c(C)nn(C)c1NC(=O)NC(c1cc(C)ccn1)C1CC1,test_scaffolds
Cc1nn(C(F)F)cc1-c1cccc2ncccc12,test_scaffolds
CS(=O)(=O)c1ccc(-c2n[nH]c3ccccc23)cc1,test_scaffolds
CCN(Cc1noc(C2CC2)n1)C(=O)Nc1ccc(C)cc1,test_scaffolds
CC(NC(=O)Nc1cc(-c2cccnc2)nn1C)C1=CCCCC1,test_scaffolds
c1ccc(CCn2nc(C3CCOCC3)nc2C2CCOC2)cc1,test_scaffolds
CCOc1ncccc1-c1nc(C2CCOC2)no1,test_scaffolds
CCn1cc(NC(=O)NCCCN(C)c2ccccc2)c(C)n1,test_scaffolds
OCCn1nc(C2CCCC2)nc1CCCc1ccccc1,test_scaffolds
CCCn1cnnc1C(C)NC(=O)Nc1ccc(C#N)nc1,test_scaffolds
CCCCn1nc(C2CCOCC2)nc1CCc1cccnc1,test_scaffolds
FC(F)(F)c1ccc(-c2cccc(CN3CCOCC3)c2)cn1,test_scaffolds
O=C1NCCCC1Nc1ncnc2c1Cc1ccccc1OC2,test_scaffolds
CC(=O)c1cc(C(=O)NCCNC(=O)c2cccnc2)cs1,test_scaffolds
CCn1nc(Cc2cccs2)nc1Cc1c[nH]c(=O)n(C)c1=O,test_scaffolds
CN(CC1(CO)CC1)C(=O)Nc1ccc(C=Cc2ccccn2)cc1,test_scaffolds
CCCCOc1cc(F)ccc1-c1cnc2c(C(N)=O)cnn2c1,test_scaffolds
CCCNC(=O)c1cccc(-c2ccncc2F)c1,test_scaffolds
Cc1cccc(Cn2ncnc2C2COCCO2)c1,test_scaffolds
Cc1cc(CC2COCC2NC(=O)Cn2cnc3ccccc32)on1,test_scaffolds
O=C(NCc1ccccc1)c1ccc(-c2ccccc2CO)o1,test_scaffolds
COc1ccc(-c2cnn(C(F)F)c2C)c2cccnc12,test_scaffolds
CN1CCN(C(=O)c2cn[nH]n2)C(c2ccccc2)C1,test_scaffolds
Cc1nn(C)c2nc(NCCNC(=O)c3ccc(F)cc3)sc12,test_scaffolds
CCCSc1ccc(NC(=O)N2CCCC(O)(CO)CC2)cc1,test_scaffolds
COc1ccc(C(C)=O)cc1NC(=O)NC1CCC(O)CC1,test_scaffolds
CC1(O)CCN(C(=O)COc2ccc(Cl)cc2)CC1O,test_scaffolds
CCNC(=O)c1ccc(-c2ccccc2C(N)=O)s1,test_scaffolds
COc1ccccc1-n1ncnc1Cn1ncnn1,test_scaffolds
CCOC(=O)N1CCN(C(=O)C2CCOc3ccccc3C2)CC1,test_scaffolds
O=C(Nc1cc(C(F)(F)F)ccc1F)NC1CCCCC1O,test_scaffolds
CCc1n[nH]c(C(=O)NC(C)C2=CCCCC2)c1C,test_scaffolds
CCn1cc(Nc2nc3c(s2)c(C)nn3C)c(C)n1,test_scaffolds
CNC(=O)C1(NC(=O)c2ccnc(NC)c2)CCCCC1,test_scaffolds
CCOc1ccc(NC(=O)NCCc2n[nH]c(C)n2)c(F)c1,test_scaffolds
Cc1nn(CCC(N)=O)c(C)c1-c1ccc2c(c1)OCO2,test_scaffolds
CN(C)c1ncccc1-c1nc(C2CCOC2)no1,test_scaffolds
Cc1nc(CNc2nc3c(s2)c(C)nn3C)no1,test_scaffolds
CCN(CC)C(=O)C1CC(NC(=O)c2cnccn2)CN1C,test_scaffolds
COc1cc(OC)nc(N(C)CC2(CO)CCOCC2)n1,test_scaffolds
O=c1cccc(-c2nc(C3CCOCC3)nn2C2CCCCC2)[nH]1,test_scaffolds
COCc1nc(CNC(=O)C2CCOc3ccccc3C2)no1,test_scaffolds
Oc1ccc(-c2ccnc(N3CCOCC3)c2F)cc1,test_scaffolds
CCn1nc(C)c(CCNC(=O)Cc2csc(C)n2)c1C,test_scaffolds
CCc1nc(C)sc1CNC(=O)Nc1ccc2c(c1)OCCO2,test_scaffolds
CCc1nc(-c2noc3ccc(C(=O)NC4CCCC4)cc23)co1,test_scaffolds
O=C(NCC1CC1)c1cc(-c2ccnn2C2CCCC2)n2ccccc12,test_scaffolds
Cc1nc(-c2cc(C(=O)N3CCCC3)c3ccccn23)cs1,test_scaffolds
CCc1nc(-c2cc(C(=O)NC3CC3)c3ccccn23)cs1,test_scaffolds
CCc1nc(-c2cc(C(=O)N3CCCC3)c3ccccn23)cs1,test_scaffolds
CCc1nc(-c2cc(C(=O)N3CCCCC3)c3ccccn23)cs1,test_scaffolds
CC(C)c1nc(-c2cc(C(=O)N3CCCC3)c3ccccn23)cs1,test_scaffolds
CCCNC(=O)c1ccn(-c2ccc3ccc(-c4cccnc4)cn23)n1,test_scaffolds
CCCNC(=O)c1ccn(-c2ccc3ccc(-c4ccncc4)cn23)n1,test_scaffolds
CC(C)NC(=O)c1ccn(-c2ccc3ccc(-c4ccncc4)cn23)n1,test_scaffolds
COCCN(C)c1nc(C2CCN(C(C)=O)CC2)cc2c1ncn2C,test_scaffolds
COCCN1CCN(c2ccc3ccc(C(=O)NC4CC4)cn23)CC1,test_scaffolds
CCCC(=O)N1CCC2(CC1)CC(NC(C)=O)c1ccccc1O2,test_scaffolds
CN1CCOC2(CCCN(C(=O)c3cccc(C(F)(F)F)c3)C2)C1,test_scaffolds
CN(C)C(=O)N1CCC2(CC1)NC(=O)c1ccccc12,test_scaffolds
O=C(c1cscn1)N1CCC2(CCN(c3ncccn3)CC2)C1,test_scaffolds
O=C(c1cscn1)N1CCC2(CCN(c3ncc(F)cn3)CC2)C1,test_scaffolds
O=C(c1cccnc1)N1CCC2(CC1)CCN(c1ncc(F)cn1)C2,test_scaffolds
Cc1cnc(N2CCC3(CCN(C(=O)c4cccnc4)CC3)C2)nc1,test_scaffolds
O=C(C1CCOC1)N1CCC2(CCN(c3ncccn3)CC2)C1,test_scaffolds
Cc1cnc(C(=O)N2CCC3(CC2)CCN(CC2CC2)C3=O)cn1,test_scaffolds
O=C(c1cnccn1)N1CCC2(CC1)CCN(CC1CC1)C2=O,test_scaffolds
COc1cc(N2CCC3(CC2)CCN(c2cccnc2)C3=O)ncn1,test_scaffolds
Cc1ccc(C(=O)N2CCC3(CC2)CCN(c2cccnc2)C3=O)cc1,test_scaffolds
O=C(c1cccnc1)N1CCC2(CC1)CCN(c1cccnc1)C2=O,test_scaffolds
O=C(c1ccoc1)N1CCC2(CC1)CCN(c1cncnc1)C2=O,test_scaffolds
Cc1occc1C(=O)N1CCC2(CC1)CCN(c1cncnc1)C2=O,test_scaffolds
O=C(c1cscn1)N1CCC2(CC1)CCN(c1ccsc1)C2=O,test_scaffolds
Cn1cc(N2CCC3(CCN(C(=O)c4ccco4)CC3)C2=O)cn1,test_scaffolds
Cc1ccc(N2CCC3(CCCN(C(=O)c4cnccn4)C3)C2)nn1,test_scaffolds
Cc1cnc(N2CCC3(CCCN(c4ncccn4)C3)C2)nc1,test_scaffolds
CCc1cnc(N2CCC3(CCCN(c4ncccn4)C3)C2)nc1,test_scaffolds
O=C(N1CCOCC1)N1CCC2(CCCN(c3ncccn3)C2)C1,test_scaffolds
Fc1cnc(N2CCCC3(CCN(c4ncccn4)C3)C2)nc1,test_scaffolds
Fc1cnc(N2CCCC3(CCN(c4ncc(F)cn4)C3)C2)nc1,test_scaffolds
Cc1cnc(N2CCC3(CCCN(c4ncc(F)cn4)C3)C2)nc1,test_scaffolds
CCc1cnc(N2CCC3(CCCN(c4ncc(F)cn4)C3)C2)nc1,test_scaffolds
O=C(N1CCOCC1)N1CCC2(CCCN(c3ncc(F)cn3)C2)C1,test_scaffolds
NC(=O)N1CCC2(CC1)CCN(C(=O)c1cccs1)CC2,test_scaffolds
O=C(C1CC=CC1)N1CCC2(CC1)CCN(c1ncccn1)CC2,test_scaffolds
Cc1ccc(N2CCC3(CCN(C(N)=O)CC3)CC2)nn1,test_scaffolds
O=C(c1cccnc1)N1CCC2(CCCN(c3ncccn3)C2)CC1,test_scaffolds
O=C1CCCC2(CCN(C(=O)c3ccnnc3)CC2)N1,test_scaffolds
CCOC1COC2(CCN(C(=O)Cc3cccc(F)c3)CC2)C1,test_scaffolds
CCOC1COC2(CCN(C(=O)Cc3ccc(OC)cc3)CC2)C1,test_scaffolds
COC1COC2(CCN(C(=O)Cc3cccc(F)c3)CC2)C1,test_scaffolds
COc1ccc(CC(=O)N2CCC3(CC2)CC(OC)CO3)cc1,test_scaffolds
c1ccc(CN2CCOC3(CCN(c4ncccn4)CC3)C2)cc1,test_scaffolds
NC(=O)N1CCC2(CC1)CN(C(=O)c1cscn1)CCO2,test_scaffolds
O=C(c1cccnc1)N1CCOC2(CCN(c3ncccn3)CC2)C1,test_scaffolds
O=C(C1CCCO1)N1CCC2(CC1)CN(c1ncccn1)CCO2,test_scaffolds
O=S(=O)(C1CC1)N1CCC2(CC1)CN(c1ncccn1)CCO2,test_scaffolds
CCOC1CC2(CCN(C(=O)c3ccc(F)cc3)CC2)C1,test_scaffolds
CCOC1CC2(CCN(C(=O)c3cccc(F)c3)CC2)C1,test_scaffolds
CC(C)COC1CC2(CCN(C(=O)c3ccc(F)cc3)CC2)C1,test_scaffolds
CC(C)COC1CC2(CCN(C(=O)c3cccc(F)c3)CC2)C1,test_scaffolds
COC1CC2(CCN(C(=O)c3ccc(F)cc3)CC2)C1,test_scaffolds
COC1CC2(CCN(C(=O)c3cccc(F)c3)CC2)C1,test_scaffolds
COC1CC2(CCN(C(=O)c3cccc(Cl)c3)CC2)C1,test_scaffolds
Cc1ccc(C(=O)N2CCC3(CC2)CC(Oc2cccnc2)C3)cc1,test_scaffolds
O=C(c1ccc(F)cc1)N1CCC2(CC1)CC(Oc1cccnc1)C2,test_scaffolds
O=C(c1cccc(F)c1)N1CCC2(CC1)CC(Oc1cccnc1)C2,test_scaffolds
O=C(c1ccsc1)N1CCC2(CCN(Cc3ccccn3)C2=O)C1,test_scaffolds
O=C(C1CCCO1)N1CCC2(CCN(c3ccsc3)C2=O)C1,test_scaffolds
Cn1cc(N2CCC3(CCN(C(=O)c4ccco4)C3)C2=O)cn1,test_scaffolds
Cn1cc(N2CCC3(CCN(C(=O)c4cccnc4)C3)C2=O)cn1,test_scaffolds
Cc1ccc(C(=O)N2CCC3(CCN(c4cnn(C)c4)C3=O)C2)cn1,test_scaffolds
Cc1ccc(-c2ccc(C(=O)N(C)C)cc2)c(-n2cccn2)c1,test_scaffolds
CNc1ncc(C(=O)NC(CO)Cc2c[nH]c3ccccc23)cn1,test_scaffolds
Cn1nccc1-c1cccc(-c2ccc(CC(N)=O)cc2)c1,test_scaffolds
COCC1CCCC12CN(Cc1cccc(C)n1)CCO2,test_scaffolds
COCC1CCCC12CN(S(=O)(=O)c1cccs1)CCO2,test_scaffolds
C=CCOCC1CCCC12CN(C(=O)c1cccc(C#N)c1)CCO2,test_scaffolds
C=CCOCC1CCCC12CN(C(=O)c1ccc(C#N)cc1)CCO2,test_scaffolds
CCC(CC)n1ncc(C)c1NC(=O)NC1CCCNC1=O,test_scaffolds
c1cnc(N2CCOC3(CCCC3COc3cccnc3)C2)nc1,test_scaffolds
Cc1cnc(N2CCOC3(CCCC3COc3cccnc3)C2)nc1,test_scaffolds
c1csc(COCC2CCCC23CN(Cc2ccoc2)CCO3)n1,test_scaffolds
CC(C)OCC1CCCC12CN(C(=O)c1ccccc1F)CCO2,test_scaffolds
CC(=O)c1cc(C(=O)NCCCn2nnc3ccccc32)cs1,test_scaffolds
CCc1nc(C)c(-c2nc(CC3CC3)nn2CC)s1,test_scaffolds
c1csc(CN2CCOCC3(CCC(Cn4cccn4)O3)C2)c1,test_scaffolds
c1cnn(CC2CCC3(COCCN(Cc4nccs4)C3)O2)c1,test_scaffolds
Cc1ccc(CN2CCOCC3(CCC(Cn4cccn4)O3)C2)s1,test_scaffolds
O=C(c1ccco1)N1CCOCC2(CCC(Cn3cccn3)O2)C1,test_scaffolds
O=C(c1ccnnc1)N1CCOCC2(CCC(Cn3cccn3)O2)C1,test_scaffolds
Cc1ccoc1C(=O)N1CCOCC2(CCC(Cn3cccn3)O2)C1,test_scaffolds
Cc1ccc(C(=O)N2CCOCC3(CCC(Cn4cccn4)O3)C2)o1,test_scaffolds
Cc1cc(-c2ccc(S(C)(=O)=O)cc2)c(=O)[nH]c1C,test_scaffolds
c1ncn(CC2CCC3(COCCN(Cc4ccsc4)C3)O2)n1,test_scaffolds
Fc1cnc(N2CCOCC3(CCC(Cn4cncn4)O3)C2)nc1,test_scaffolds
Cc1cnc(N2CCOCC3(CCC(Cn4cncn4)O3)C2)nc1,test_scaffolds
COc1cc(-c2ccccc2C(=O)N(C)C)c(Cl)cn1,test_scaffolds
CCc1nnc(CN(C)C(=O)Nc2cccc3cc(C)oc23)o1,test_scaffolds
Cc1ncc(C(=O)NCc2csc(N3CCOCC3)n2)c(=O)[nH]1,test_scaffolds
CCCn1cc(-c2nc(CCOC)no2)c(C)n1,test_scaffolds
CCn1nc(-c2ccc(C)cc2-n2cccn2)nc1N(C)C,test_scaffolds
COc1ccc(NC(=O)N2CCCC(OCc3cccnc3)C2)cn1,test_scaffolds
CC(C)(C)c1csc(CNC(=O)Nc2cccnc2F)n1,test_scaffolds
COCC1CCCC12CN(C(=O)c1ccncc1F)CCO2,test_scaffolds
Cc1nn(C)c2nc(N3Cc4cnn(CCO)c4C3)sc12,test_scaffolds
CCOCC1CCCC12CN(C(=O)c1ccc(OC)cc1)CCO2,test_scaffolds
Cc1nc(-c2cccnc2)ncc1-c1nc(C2CCOC2)no1,test_scaffolds
CCN(Cc1noc(CC(C)C)n1)c1nc2c(s1)c(C)nn2C,test_scaffolds
Nc1cc(N2CCCN(c3ccc(F)cc3)CC2)ncn1,test_scaffolds
CC(=O)N1CCC2(CC1)CN(C(=O)c1ccco1)c1ccc(C)cc12,test_scaffolds
Cc1ccc2c(c1)C1(CCN(C(N)=O)CC1)CN2C(=O)c1ccco1,test_scaffolds
CC(=O)N1CCC2(CC1)CN(C(=O)c1ccco1)c1ccc(F)cc12,test_scaffolds
NC(=O)N1CCC2(CC1)CN(C(=O)c1ccco1)c1ccc(F)cc12,test_scaffolds
O=C(c1ccoc1)N1CCC2(C=Cc3ccccc32)CC1,test_scaffolds
COCC(=O)N1CCC2(CCCc3ccccc32)CC1,test_scaffolds
COCCC(=O)N1CCC2(CCCc3ccccc32)CC1,test_scaffolds
Cc1cc(-c2cccc3ncccc23)c(=O)[nH]c1C,test_scaffolds
O=C(CC(F)(F)F)N1CCC2(C1)C(=O)NCC2c1ccccc1,test_scaffolds
O=C(C1CCOC1)N1CCC2(C1)C(=O)NCC2c1ccccc1,test_scaffolds
CN(C)S(=O)(=O)N1CCC2(C1)C(=O)NCC2c1ccccc1,test_scaffolds
CN1CC(c2ccccc2)C2(CCN(C(=O)C3CCOC3)C2)C1=O,test_scaffolds
CCCCn1nc(CC(N)=O)nc1-c1cnc2c(O)cccn2c1=O,test_scaffolds
CCc1nnc(CN(CC)C(=O)Nc2ccc3c(c2)CC(C)O3)o1,test_scaffolds
CCCn1ncnc1-c1cccc(-n2cccn2)c1,test_scaffolds
O=C(c1cscn1)N1CC2CN(c3ncccn3)CC2C1,test_scaffolds
O=C(c1cscn1)N1CC2CN(c3ncc(F)cn3)CC2C1,test_scaffolds
CCc1cnc(N2CC3CN(C(=O)c4cscn4)CC3C2)nc1,test_scaffolds
CCc1c(C)nn(CC(=O)NC2COCC2Cc2cc(C)no2)c1C,test_scaffolds
O=C(Nc1ccccc1C1CC1)NC1(CN2CCOCC2)CCCC1,test_scaffolds
CCC(=O)N1CC(NC(=O)c2cnccn2)CC1C(=O)N(CC)CC,test_scaffolds
Cc1c(NC(=O)NCc2ccncn2)cccc1C(=O)NCC(C)C,test_scaffolds
COc1ccc(C(N)=O)cc1-c1ccc2c(c1)OCO2,test_scaffolds
Cc1cc(NC(=O)N2CCC(Cc3nc(C)no3)CC2)n(C(C)C)n1,test_scaffolds
O=C(NCCc1nccs1)C1CCOc2ccccc2C1,test_scaffolds
CC(C)(C)NS(=O)(=O)c1ccccc1-c1cnn2cccnc12,test_scaffolds
Cc1nn(C)c2nc(N3CCN(Cc4ccco4)CC3)sc12,test_scaffolds
CCCCn1nc(C2CCOCC2)nc1C1CCCO1,test_scaffolds
CCCOC1CCCN(C(=O)Nc2cc(-c3ccccc3)nn2C)C1,test_scaffolds
CN(Cc1noc(C2CCCC2)n1)C(=O)Nc1ccc2cn[nH]c2c1,test_scaffolds
Cc1cc(C)n(-c2cc(Cl)ccc2-c2n[nH]c(CO)n2)n1,test_scaffolds
COc1nccnc1N1CCc2nnc(Cc3cccnc3)n2CC1,test_scaffolds
CCN(CCn1cccn1)C(=O)Nc1ccc(C)nc1,test_scaffolds
COCCN(Cc1cnn(C)c1)C(=O)Nc1ccc2c(c1)COC2=O,test_scaffolds
CCN(CC)C(=O)c1cccc(-c2ccc(C(N)=O)s2)c1,test_scaffolds
CC(C)Sc1ccccc1NC(=O)NC1CCC1,test_scaffolds
Cc1ccccc1N1CCCN(c2cc(N)ncn2)CC1,test_scaffolds
COCCN1C(=O)C2CCC1CN(C(=O)c1cc(C(C)C)on1)C2,test_scaffolds
COCCN1CC(CNC(=O)Nc2ccc3nc(C)[nH]c3c2)CC1=O,test_scaffolds
Cc1ccc(OCC(N)=O)c(-c2ccncc2F)c1,test_scaffolds
Cc1ocnc1C(=O)N1CCc2[nH]c(-c3ccc(F)cc3F)nc2C1,test_scaffolds
CC1(O)CCN(C(=O)COc2ccc(F)cc2)CC1O,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)N1Cc2ccccc2C1,test_scaffolds
Cc1nn(C)c2nc(NCCC(=O)N3CCCC3)sc12,test_scaffolds
Cc1nn(C)c2nc(Nc3ncc(F)cc3F)sc12,test_scaffolds
CCOc1cccnc1Nc1nc2c(s1)c(C)nn2C,test_scaffolds
CCCCNC(=O)c1cccc(-c2cnc3c(C(N)=O)cnn3c2)c1,test_scaffolds
COc1cccc(-c2cc(C)c(C)[nH]c2=O)c1OC,test_scaffolds
Cc1ccc(OCC(N)=O)c(-c2cccc(C(=O)NC3CC3)c2)c1,test_scaffolds
c1cncc(-c2ccnc(NCC3OCCc4ccccc43)n2)c1,test_scaffolds
Cc1cc(C(=O)NCC(CO)Cc2ccco2)c2ccccc2n1,test_scaffolds
COc1c(C)cc(NC(=O)NCCn2nc(C)nc2C)cc1C,test_scaffolds
Cc1ccc(C)c(-n2nc(CC(N)=O)nc2C2CCC(=O)NC2)c1,test_scaffolds
CCn1nc(C(C)C)cc1-c1nc(CCOC)no1,test_scaffolds
Cc1nn(C)c2nc(NC3COCC3N3CCOCC3)sc12,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)CN1C(=O)OCC1c1ccccc1,test_scaffolds
Cc1cc(C(=O)N2CCC(C)(O)C(O)C2)cc(=O)[nH]1,test_scaffolds
Cc1nn(CCNC(=O)Nc2ccc3c(c2)COC3)c(C)c1Cl,test_scaffolds
COc1ccc(-c2nc(C3CCOC3)no2)c(OC)n1,test_scaffolds
O=C(NCCCn1nccc1C1CC1)Nc1ccc2nn[nH]c2c1,test_scaffolds
CCCCn1nc(Cn2cncn2)nc1Cn1cc2ccccc2n1,test_scaffolds
O=C1CC(c2nc(-c3cn4ccccc4n3)no2)CN1C1CC1,test_scaffolds
CCc1ccccc1OC1CN(c2cc(C(=O)NC3CC3)ccn2)C1,test_scaffolds
Cn1c(-c2nc(-c3cn4ccccc4n3)no2)cc(=O)n(C)c1=O,test_scaffolds
Cc1cnc(-n2cnnc2)c(-c2cncc(N)c2)c1,test_scaffolds
NC(=O)Cc1nc(-c2ccn3nnnc3c2)n(CCc2ccccc2)n1,test_scaffolds
COCCc1noc(-c2cc(CC(C)C)nn2C)n1,test_scaffolds
Cc1cnccc1-c1ccc(CNS(C)(=O)=O)cc1,test_scaffolds
Cc1ccc(CN(C)c2nccc(-c3cccnc3)n2)o1,test_scaffolds
COCc1[nH]nc(C)c1-c1ccc(C)c2ncccc12,test_scaffolds
CCCn1ncnc1-c1cc(OC)ncc1Cl,test_scaffolds
COc1ccc(-c2ccncc2N)c2cccnc12,test_scaffolds
Cn1nccc1-c1cccc(-c2ccccc2CO)c1,test_scaffolds
CNC(=O)c1cc(NC(=O)NC(C)C2=CCCCC2)ccc1F,test_scaffolds
COC(C)c1cccc(-c2cnc3c(C#N)cnn3c2)c1,test_scaffolds
Cc1cc(-c2ccc(-n3cccn3)cc2)c(=O)[nH]c1C,test_scaffolds
c1ccc(-c2ccnc(NCc3ccc4c(c3)CCCO4)n2)nc1,test_scaffolds
Cc1cc(=O)c2ccccc2n1CC(=O)N1CCC(C)(O)C(O)C1,test_scaffolds
CSc1ncccc1-c1nc(C2CCOC2)no1,test_scaffolds
COCCSc1nnc(Nc2nc3c(s2)c(C)nn3C)s1,test_scaffolds
CCCCn1nccc1NC(=O)NC(C)c1n[nH]c(C)n1,test_scaffolds
COCCc1nnc(Nc2nc3c(s2)c(C)nn3C)s1,test_scaffolds
CCCCn1nc(C)nc1C1CC(=O)N(CCOC)C1,test_scaffolds
CNC(=O)c1ccc(-c2ccc(OC)cc2-n2nc(C)cc2C)cc1,test_scaffolds
O=C(NCCC1CC2C=CC1C2)Nc1cccc(-n2cncn2)c1,test_scaffolds
Cc1cc(-c2ccc(CC(=O)N(C)C)cc2)ccn1,test_scaffolds
CCCN1CC(NC(=O)c2cnc(C)cn2)CC1C(=O)N(CC)CC,test_scaffolds
CCCSc1ccccc1NC(=O)N(C)C(C)c1ccncn1,test_scaffolds
c1cncc(-c2ccnc(NCc3nnc4ccccn34)n2)c1,test_scaffolds
CC(NC(=O)Nc1ccc(C(N)=O)c(Cl)c1)C1=CCCCC1,test_scaffolds
c1cc(-c2ccnc(NCc3nc4c(s3)CCCC4)n2)ccn1,test_scaffolds
CCn1nc(C)nc1CCCc1c[nH]c2ccccc12,test_scaffolds
Cc1cc(-c2ccc(C(N)=O)c(Cl)c2)c(=O)[nH]c1C,test_scaffolds
CC(C)c1cc(-c2nc(C3CCOC3)no2)nc2ncnn12,test_scaffolds
c1cncc(-c2ccnc(NCCCn3ncc4ccccc43)n2)c1,test_scaffolds
CC(C)n1cc(NC(=O)N2CCc3sccc3C2)nn1,test_scaffolds
COCc1ccc(C(=O)N2CCCC2COC)o1,test_scaffolds
Cc1ccc(-c2nc(CCC3CCCO3)n(CC(F)(F)F)n2)o1,test_scaffolds
N#Cc1ccc(NC(=O)N2CCC(c3cc[nH]n3)CC2)cn1,test_scaffolds
COCCOc1ccc(-c2ccnc(OC)c2C#N)cc1,test_scaffolds
c1cnn(-c2ccc(-c3nc(C4CCOC4)no3)cc2)c1,test_scaffolds
COc1ccc(NC(=O)NCc2csc(N(C)C)n2)c(OC)n1,test_scaffolds
COc1cc(N2CCN(CC(=O)N3CCCCC3)CC2)nc(N)n1,test_scaffolds
CCCc1ccccc1NC(=O)NC1CCC(=O)N(C)C1,test_scaffolds
CCc1noc(-c2ccc(NC(=O)N(C)Cc3noc(C)n3)cc2)n1,test_scaffolds
CC(C)n1cc(NC(=O)NCc2ccc3c(c2)n(C)c(=O)n3C)nn1,test_scaffolds
Cc1cnccc1CN(C)C(=O)Nc1cc(C2CC2)nn1C,test_scaffolds
COCc1[nH]nc(C)c1-c1ccc(OC)nc1OC,test_scaffolds
COC(=O)c1ccc(NC(=O)N(C)Cc2noc(C3CC3)n2)c(C)c1,test_scaffolds
COCC1CCCN1C(=O)c1ccc(C)c(N2CCNC2=O)c1,test_scaffolds
COCc1noc(CCNC(=O)Nc2ccc3c(c2)OCCO3)n1,test_scaffolds
Cc1nn(C)c2nc(NCc3cc(C4CC4)on3)sc12,test_scaffolds
c1cnc(SCc2nc(C3CCOC3)no2)nc1,test_scaffolds
Cc1c(-c2ccccc2)nn(C)c1NC(=O)N1CCC(F)(F)CC1,test_scaffolds
CCc1cccc(OC2CN(c3cc(C(=O)NC4CC4)ccn3)C2)c1,test_scaffolds
CCOC(=O)c1cc(NC(=O)NC2CCCCC2O)ccc1Cl,test_scaffolds
Cc1nc2ccc(CNc3nc4c(s3)c(C)nn4C)cc2[nH]1,test_scaffolds
O=C(NCC(CO)Cc1cccs1)Nc1cnns1,test_scaffolds
COCc1n[nH]c(-c2ccccc2OCc2cccc(F)c2)n1,test_scaffolds
CNC(=O)C1(NC(=O)Nc2ccc(F)cc2Cl)CCCCC1,test_scaffolds
CCn1nc(C)c(-c2cccc3ncccc23)c1C,test_scaffolds
CCc1ccccc1OC1CN(c2ccc(C)nn2)C1,test_scaffolds
CCCCn1nc(C2CCOCC2)nc1C1CCOC1,test_scaffolds
NS(=O)(=O)c1ccc(NC(=O)N2CCC(c3cc[nH]n3)CC2)cc1,test_scaffolds
Cc1nn(C)c2nc(N3CCN(C)C(CO)C3)sc12,test_scaffolds
CC(NC(=O)CCCc1cn[nH]c1)c1ccc(O)c(F)c1,test_scaffolds
COCC1(C)OC(C)(n2cc(C)c(=O)[nH]c2=O)C(C)(C)C1(C)O,test_scaffolds
COC(=O)c1c(F)ccc2ccc(C(F)(F)F)nc12,test_scaffolds
COC(=O)c1cccc2c(OC)cc(C(F)(F)F)nc12,test_scaffolds
COc1cc(OC)c2ccc(C(F)(F)F)nc2c1,test_scaffolds
Cc1nc(-c2ccccc2-c2nc[nH]n2)n(C2CCCCC2)n1,test_scaffolds
Cc1cc(CC2COCC2NC(=O)Cc2c(C)nc(C)[nH]c2=O)on1,test_scaffolds
CCOc1ncccc1-c1ccc(C(=O)N2CCOCC2)o1,test_scaffolds
CCc1noc(-c2cccc(NC(=O)NC(C)Cn3cncn3)c2)n1,test_scaffolds
Cc1nn(C)c2nc(N3CC(c4ccccn4)C3)sc12,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)NCc1cn2c(n1)SCC2,test_scaffolds
COc1ccc(-c2ccc(C(N)=O)s2)cc1F,test_scaffolds
O=C(c1cn(Cc2nc(C3CCOC3)no2)c2ccccc12)C1CC1,test_scaffolds
O=c1ccc(CCc2ncnn2-c2cccc3c2CCC3)n[nH]1,test_scaffolds
CN(C)c1ccc(-c2nc(C3CCOC3)no2)cn1,test_scaffolds
COCc1cccc(C(=O)NCC2COc3c(cccc3OC)C2)n1,test_scaffolds
Cc1ccc(Cn2nc(C3CC3)nc2CCCn2nc(C)cc2C)cc1,test_scaffolds
COc1nccc(-c2ccc(C(C)=O)cc2)c1C#N,test_scaffolds
CCc1nc(CCNC(=O)Nc2ccc3c(c2)oc(=O)n3C)cs1,test_scaffolds
Cc1cc(CC2COCC2NC(=O)Cc2cnc[nH]c2=O)on1,test_scaffolds
COc1ccc2[nH]c(-c3nc(N4CCCCC4)n(C)n3)cc2c1,test_scaffolds
COc1ccc(F)cc1-c1nc(N2CCOCC2)n(C)n1,test_scaffolds
Cn1nc(-c2nc(-c3ccncc3)nn2CCO)cc1C(F)(F)F,test_scaffolds
CN(C)C(=O)Nc1ccc(-c2ccc(N3CCOCC3)cc2)cc1,test_scaffolds
CC(C)N(C(=O)c1ccccc1-c1cnn2cccnc12)C(C)C,test_scaffolds
Cc1nc(Cc2nc(C3CCOC3)nn2C2CCCCC2)cs1,test_scaffolds
CCOc1ccc(NC(=O)NC2CCC(O)CC2)cc1C#N,test_scaffolds
CN(CC1(CO)CCOCC1)C(=O)Nc1ccc2c(c1)OCC(=O)N2,test_scaffolds
CNC(=O)c1ccc(OC)c(NC(=O)NCC2=CCCCC2)c1,test_scaffolds
Cc1cc(-c2ccccc2S(=O)(=O)NC(C)(C)C)c(=O)[nH]c1C,test_scaffolds
Cc1cc(CC2COCC2NC(=O)Cn2nc(C)cc2C)on1,test_scaffolds
COCCc1noc(-c2cc(C(C)C)nn2C)n1,test_scaffolds
Cn1c(=O)n(C)c(=O)n(CC(=O)c2ccc3c(c2)CCC3)c1=O,test_scaffolds
CN1C(=O)CC(C(=O)NCc2cccc(F)c2)C1c1ccc(F)cc1,test_scaffolds
Cc1ccc2cnn(CCC(=O)Nc3cc(C)on3)c2c1,test_scaffolds
COc1c(Br)c(C(=O)N(C)Cc2ccco2)nn1C,test_scaffolds
COc1c(Br)c(C(=O)NCc2ccco2)nn1C,test_scaffolds
COc1c(Br)c(C(=O)NCc2cccnc2)nn1C,test_scaffolds
COc1c(Br)c(C(=O)NCc2ccc(C)o2)nn1C,test_scaffolds
Cc1nn(C)c(C)c1CNC(=O)C1CC(=O)N(C)C1c1cccs1,test_scaffolds
Cc1c(CNC(=O)C2CC(=O)N(C)C2c2cccs2)cnn1C,test_scaffolds
CC(C)c1cc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)no1,test_scaffolds
Cc1ccccc1CN1CCN(C(=O)c2cc(C(C)C)on2)CC1,test_scaffolds
CC(C)c1cc(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)no1,test_scaffolds
Cc1ccc(C2C(C(=O)NCc3ccccc3F)CC(=O)N2C)cc1,test_scaffolds
Cc1ccc(C2C(C(=O)NCC3CCCO3)CC(=O)N2C)cc1,test_scaffolds
Cc1ccc(C2C(C(=O)NCc3ccccc3)CC(=O)N2C)cc1,test_scaffolds
CC1(C)C(=O)N(CC(=O)NCc2ccco2)c2ccc(Cl)cc21,test_scaffolds
Cc1ccc(CNC(=O)CN2C(=O)C(C)(C)c3cc(Cl)ccc32)o1,test_scaffolds
CC1CCCCN1C(=O)C1CCC(=O)N(C)C1c1ccc(F)cc1,test_scaffolds
CC1CC(C)CN(C(=O)C2CCC(=O)N(C)C2c2ccc(F)cc2)C1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)CCn1ncc2ccc(Cl)cc21,test_scaffolds
CN1CCN(C(=O)CCn2ncc3ccc(Cl)cc32)CC1,test_scaffolds
CCN1CCN(C(=O)CCn2ncc3ccc(Cl)cc32)CC1,test_scaffolds
Cc1cc(NC(=O)CCn2ncc3ccc(Cl)cc32)no1,test_scaffolds
O=C(COCc1nc(-c2ccncc2)no1)NCC1CCCO1,test_scaffolds
CCn1ccc(NC(=O)COCc2nc(-c3cccnc3)no2)n1,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2ccc(Cl)cc2)c1C(N)=O,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2ccccc2)c1C(N)=O,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2ccccc2Cl)c1C(N)=O,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2ccc(C)cc2C)c1C(N)=O,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2cc(C)ccc2C)c1C(N)=O,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2ccc(C(C)C)cc2)c1C(N)=O,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2ccc(OC)cc2)c1C(N)=O,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2ccccc2C)c1C(N)=O,test_scaffolds
CCn1nc(C)c(NC(=O)Nc2ccc(C)cc2)c1C(N)=O,test_scaffolds
Cc1cc(NC(=O)C2CC2)cc2c1N(C)C(=O)C2(C)C,test_scaffolds
COC(=O)CN1C(=O)C(C)(C)c2cc(NC(=O)C3CC3)ccc21,test_scaffolds
COc1cc(N2CC3CN(C(=O)c4cccnc4)CC3C2)ncn1,test_scaffolds
COc1cc(N2CC3CN(C(=O)c4cnccn4)CC3C2)ncn1,test_scaffolds
CCn1nc(C)c2nnn(Cc3c(Cl)cccc3Cl)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(CC(=O)Nc3ccc(C)cc3)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(CC(=O)Nc3ccccc3F)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(CC(=O)Nc3ccc(F)cc3)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(CC(=O)Nc3ccc(OC)cc3)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(CC(=O)Nc3cccc(Cl)c3)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(CC(=O)Nc3cccc(OC)c3)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(CC(=O)Nc3ccc(C)c(C)c3)c(=O)c21,test_scaffolds
CCn1nc(C)c2nnn(CC(=O)Nc3cccc(F)c3)c(=O)c21,test_scaffolds
O=C(Cc1ccccn1)N1CC2CN(c3ncccn3)CC2C1,test_scaffolds
COCc1nc(N(C)C)ncc1C(=O)Nc1cc(C)cc(C)c1,test_scaffolds
Cc1c(NC(=O)Nc2ccccc2Cl)c(C(=O)N(C)C)nn1C,test_scaffolds
Cc1c(NC(=O)Nc2cccc(F)c2)c(C(=O)N(C)C)nn1C,test_scaffolds
Cc1c(NC(=O)Nc2ccc(C(C)C)cc2)c(C(=O)N(C)C)nn1C,test_scaffolds
COc1ccc(NC(=O)Nc2c(C(=O)N(C)C)nn(C)c2C)cc1,test_scaffolds
Cc1ccc(NC(=O)Nc2c(C(=O)N(C)C)nn(C)c2C)cc1,test_scaffolds
CCOc1cc(C(=O)NCc2ccccn2)nn1-c1ccccc1,test_scaffolds
CCOc1cc(C(=O)NCc2ccncc2)nn1-c1ccccc1,test_scaffolds
CCn1nc(C)c2nnn(CC(=O)Nc3c(C)cccc3C)c(=O)c21,test_scaffolds
COc1cccc(NC(=O)Nc2c(C(=O)N(C)C)nn(C)c2C)c1,test_scaffolds
COc1ccc(Nc2cc(C(=O)N3CCCC3)nc(C)n2)cc1,test_scaffolds
CCn1nc(C)c2nnn(CC(=O)Nc3cccc(C)c3)c(=O)c21,test_scaffolds
Cc1nc(C(=O)N2CCOCC2)cc(N2CC(C)OC(C)C2)n1,test_scaffolds
CCCCNc1cc(C(=O)N2CCCCC2)nc(C)n1,test_scaffolds
CCCNc1cc(C(=O)N2CCCCC2)nc(C)n1,test_scaffolds
COCCNc1cc(C(=O)N2CCCCC2)nc(C)n1,test_scaffolds
CCOCCCNc1cc(C(=O)N2CCCCC2)nc(C)n1,test_scaffolds
COCCCNc1cc(C(=O)N2CCCCC2)nc(C)n1,test_scaffolds
CCC(C)Nc1cc(C(=O)N2CCCCC2)nc(C)n1,test_scaffolds
Cc1nc(NCCc2ccccc2)cc(C(=O)N2CCCCC2)n1,test_scaffolds
CNC(=O)C1CC2CN(C(=O)NCc3ccccc3)CC2N1C(C)=O,test_scaffolds
COCc1nc(N(C)C)ncc1C(=O)Nc1ccc(Cl)cc1,test_scaffolds
Cc1nc(NCCc2ccc(F)cc2)cc(C(=O)N2CCCCC2)n1,test_scaffolds
CC1(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc21,test_scaffolds
CN1CCN(S(=O)(=O)c2ccc3c(c2)C(C)(C)CC(=O)N3)CC1,test_scaffolds
Cc1occc1C(=O)N1CC2CCCC(OCc3cccnc3)C2C1,test_scaffolds
CC1(C)CC(=O)Nc2ccc(NC(=O)c3cccnc3)cc21,test_scaffolds
CC1(C)CC(=O)Nc2ccc(NC(=O)COc3ccccc3)cc21,test_scaffolds
O=C(C1CCCO1)N1CC2CCCC(OCc3cccnc3)C2C1,test_scaffolds
CN1C(=O)CC(C)(C)c2cc(S(=O)(=O)N3CCOCC3)ccc21,test_scaffolds
CCOC1CC2CN(C(=O)c3ccnnc3)CCN2C1,test_scaffolds
COc1ccc(-c2nn(CC(=O)N3CCCC3)c(=O)cc2OC)cc1,test_scaffolds
CCOC1CC2CN(S(=O)(=O)c3cn(C)cn3)CCN2C1,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)CN1C(=O)CC(C)(C)c2ccccc21,test_scaffolds
CCn1cc(NC(=O)CN2C(=O)CC(C)(C)c3ccccc32)cn1,test_scaffolds
CC1CCCCN1C(=O)CN1C(=O)CC(C)(C)c2ccccc21,test_scaffolds
COCCOC1CC2CN(C(=O)c3cnc(C)cn3)CCN2C1,test_scaffolds
CC1CC(C)CN(C(=O)CN2C(=O)CC(C)(C)c3ccccc32)C1,test_scaffolds
COCCOC1CC2CN(C(=O)c3cnccn3)CCN2C1,test_scaffolds
CC1(C)CC(=O)N(CC(=O)N2CCCCCC2)c2ccccc21,test_scaffolds
C=CCOC1CC2CN(C(=O)c3ccc(F)cc3)CCN2C1,test_scaffolds
C=CCOC1CC2CN(C(=O)c3cccc(F)c3)CCN2C1,test_scaffolds
C=CCOC1CC2CN(C(=O)c3cccc(Cl)c3)CCN2C1,test_scaffolds
C=CCOC1CC2CN(S(=O)(=O)c3cn(C)cn3)CCN2C1,test_scaffolds
COc1c(C(=O)Nc2nnc(C)s2)nnn1Cc1ccc(C)cc1,test_scaffolds
COc1c(C(=O)Nc2cc(C)nn2C)nnn1Cc1ccc(C)cc1,test_scaffolds
COc1c(C(=O)NCc2cccnc2)nnn1Cc1ccc(C)cc1,test_scaffolds
Cn1cccc1C(=O)N1CCN2CC(OCc3ccccc3)CC2C1,test_scaffolds
O=C(c1cnccn1)N1CCN2CC(OCc3ccccc3)CC2C1,test_scaffolds
COc1c(C(=O)Nc2nnc(C)s2)nnn1Cc1ccccc1,test_scaffolds
CCc1nnc(NC(=O)c2nnn(Cc3ccccc3)c2OC)s1,test_scaffolds
COc1c(C(=O)Nc2cc(C)nn2C)nnn1Cc1ccccc1,test_scaffolds
CCn1nc(C)cc1NC(=O)c1nnn(Cc2ccccc2)c1OC,test_scaffolds
c1ccc(COC2CC3CN(c4ncccn4)CCN3C2)nc1,test_scaffolds
Cc1cnc(N2CCN3CC(OCc4ccccn4)CC3C2)nc1,test_scaffolds
O=C(c1ccco1)N1CCN2CC(OCc3ccccn3)CC2C1,test_scaffolds
COc1c(C(=O)NCc2cccnc2)nnn1Cc1ccccc1,test_scaffolds
Cn1cc(CN2CCC3OC(C(=O)N4CCOCC4)CC32)cn1,test_scaffolds
O=C(NCCCn1cccn1)c1ccc(Oc2ccccc2Cl)o1,test_scaffolds
O=C(NCCCn1cccn1)c1ccc(Oc2cccc(F)c2)o1,test_scaffolds
O=C(Cc1cccs1)N1CCC2C1CC(=O)N2CC1CC1,test_scaffolds
COc1ccccc1Oc1ccc(C(=O)NC2CCCC2)o1,test_scaffolds
Cc1cccc(CN2C(=O)CC3C2CCN3C(=O)c2cc(C)on2)n1,test_scaffolds
COc1ccc(NC(=O)C2CCCCC2)c(C#N)c1,test_scaffolds
CS(=O)(=O)N1CCC2C1CCN2Cc1cccc(C#N)c1,test_scaffolds
COc1cc(N2CCC3C2CCN3Cc2cccs2)ncn1,test_scaffolds
COc1cc(N2CCC3C2CCN3C(=O)Cc2cccs2)ncn1,test_scaffolds
O=C(Cc1ccccc1)N1CCC2C1CCN2c1ncccn1,test_scaffolds
O=C(Cc1cccc(F)c1)N1CCC2C1CCN2c1ncccn1,test_scaffolds
COc1ccc(CC(=O)N2CCC3C2CCN3c2ncccn2)cc1,test_scaffolds
Cc1ccc(CC(=O)N2CCC3C2CCN3c2ncccn2)cc1,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CCC2C1CCN2c1ncccn1,test_scaffolds
Cc1cnc(C(=O)N2CCC3C2CCN3c2ccc(C)nn2)cn1,test_scaffolds
Cc1ccc(N2CCC3C2CCN3C(=O)c2cnccn2)nn1,test_scaffolds
O=C(c1ccnnc1)N1CCC2C1CCN2c1nncs1,test_scaffolds
COc1ccc(CC(=O)N2CCC3C2CCN3c2nncs2)cc1,test_scaffolds
O=C(NCc1cccnc1)N1CCC2C1CCN2c1nncs1,test_scaffolds
COc1cccc(CC(=O)N2CCC3C2CCN3c2nncs2)c1,test_scaffolds
COC1CN(S(=O)(=O)c2ccccc2)C2COCC12,test_scaffolds
COC1CN(S(=O)(=O)c2cccc(C)c2)C2COCC12,test_scaffolds
COC1CN(S(=O)(=O)c2ccc(C)cc2)C2COCC12,test_scaffolds
CCOC1CN(S(=O)(=O)c2ccccc2)C2COCC12,test_scaffolds
CCOC1CN(S(=O)(=O)c2cccc(F)c2)C2COCC12,test_scaffolds
CC(C)COC1CN(C(=O)c2ccncc2F)C2COCC12,test_scaffolds
C=CCOC1CN(S(=O)(=O)c2ccccc2)C2COCC12,test_scaffolds
c1cncc(CN2CC(OCC3CC3)C3COCC32)c1,test_scaffolds
O=C(c1ccoc1)N1CC(OCC2CC2)C2COCC21,test_scaffolds
O=C(c1ccccn1)N1CC(OCC2CC2)C2COCC21,test_scaffolds
c1cncc(COC2CN(C3CCOC3)C3COCC23)c1,test_scaffolds
Cc1nc(COC2CN(C(=O)c3cccn3C)C3COCC23)cs1,test_scaffolds
Cc1nc(COC2CN(C(=O)c3ccc[nH]3)C3COCC23)cs1,test_scaffolds
O=C(c1cscn1)N1CC(OCc2ccccn2)C2COCC21,test_scaffolds
O=C(NC1CN(Cc2cccs2)C2COCC12)C1CCC1,test_scaffolds
Cc1cc(C(=O)N2CCC3C(COC3CN3CCOCC3)C2)no1,test_scaffolds
CS(=O)(=O)N1CCC2C(COC2CNC(=O)c2cnccn2)C1,test_scaffolds
O=C(c1ccsc1)N1CCC2C(COC2CNc2ncccn2)C1,test_scaffolds
O=C(c1ccnnc1)N1CCC2C(COC2CNc2ncccn2)C1,test_scaffolds
O=C1CCCN1C1CN(Cc2nccs2)C2CCCOC21,test_scaffolds
O=C1CCCN1C1CN(Cc2ccc(F)cc2)C2CCCOC21,test_scaffolds
N#Cc1cccc(CN2CC(N3CCCC3=O)C3OCCCC32)c1,test_scaffolds
Cc1ccoc1C(=O)N1CC(N2CCCC2=O)C2OCCCC21,test_scaffolds
O=C1CCCN1C1CN(Cc2cccc(F)c2)C2CCCOC21,test_scaffolds
c1csc(CN2CC(N3CCOCC3)C3OCCCC32)n1,test_scaffolds
Cc1ccc(C)n1C1CN(Cc2cnn(C)c2)C2CCCOC21,test_scaffolds
CN(C)C(=O)NC1CN(S(C)(=O)=O)C2CCCOC12,test_scaffolds
CC(=O)N1CC(NS(C)(=O)=O)C2OCCCC21,test_scaffolds
CC(=O)NCC(=O)N1CC(NS(C)(=O)=O)C2OCCCC21,test_scaffolds
COCCC(=O)N1CC(NS(C)(=O)=O)C2OCCCC21,test_scaffolds
CC(C)NC(=O)N1CC(NS(C)(=O)=O)C2OCCCC21,test_scaffolds
Cn1cc(C(=O)NC2CN(C3CCOC3)C3CCCOC23)cn1,test_scaffolds
O=C(NC1CN(Cc2ccoc2)C2CCCOC12)c1cccnc1,test_scaffolds
CN(Cc1cccnc1)C1CN(C(=O)CC2CC2)C2CCCOC12,test_scaffolds
COCC1CCC2C(CCN2S(=O)(=O)c2cn(C)cn2)O1,test_scaffolds
CCOCC1CCC2C(CCN2C(=O)c2ccc3[nH]ccc3c2)O1,test_scaffolds
C=CCOCC1CCC2C(CCN2S(=O)(=O)c2cn(C)cn2)O1,test_scaffolds
Cc1nc(COCC2CCC3C(CCN3c3ncccn3)O2)cs1,test_scaffolds
Cc1nc(COCC2CCC3C(CCN3C(=O)C3CC3)O2)cs1,test_scaffolds
COCC(=O)N1CCC2OC(COCc3csc(C)n3)CCC21,test_scaffolds
Cc1nc(COCC2CCC3C(CCN3S(C)(=O)=O)O2)cs1,test_scaffolds
c1cc(COCC2CCC3C(CCN3Cc3nccs3)O2)ccn1,test_scaffolds
Cc1ccc(N2CCC3OC(COCc4ccccn4)CCC32)nn1,test_scaffolds
O=C(c1ccc[nH]1)N1CCC2OC(COCc3ccccn3)CCC21,test_scaffolds
CCN1C(=O)CCC2C1CCN2C(=O)c1ccc2[nH]ccc2c1,test_scaffolds
COCCN1C(=O)CCC2C1CCN2C(=O)c1ccc2[nH]ccc2c1,test_scaffolds
O=C1CCC2C(CCN2C(=O)c2ccc[nH]2)N1CC1CC1,test_scaffolds
O=C1CCC2C(CCN2c2ncc(F)cn2)N1CC1CCOCC1,test_scaffolds
Cc1cnc(N2CCC3C2CCC(=O)N3CC2CCOCC2)nc1,test_scaffolds
O=C1CCC2C(CCN2C(=O)c2cnccn2)N1CC1CCOCC1,test_scaffolds
Cc1occc1C(=O)N1CCC2C1CCC(=O)N2Cc1cccnc1,test_scaffolds
O=C1CCC2C(CCN2Cc2nccs2)N1Cc1ccncc1,test_scaffolds
O=C(Cc1ccccc1)N1CCC2C1CCC(=O)N2Cc1ccncc1,test_scaffolds
O=C1CCC2C(CCN2C(=O)C2CCOCC2)N1Cc1ccncc1,test_scaffolds
COc1cc(N2CCC3C2CCC(=O)N3c2ccccc2)ncn1,test_scaffolds
O=C(c1cccs1)N1CCC2C1CCC(=O)N2c1ccccc1,test_scaffolds
Cc1oncc1C(=O)N1CCC2C1CCC(=O)N2c1cnn(C)c1,test_scaffolds
Cn1cc(N2C(=O)CCC3C2CCN3S(=O)(=O)C2CC2)cn1,test_scaffolds
Cc1cccc(CN2C(=O)CCC3C2CCN3C(=O)C2CCC2)n1,test_scaffolds
CC(=O)N1CCC2OC(C(=O)Nc3nc(C)cs3)CC21,test_scaffolds
Cc1nc(CN2CCC3OC(COCC4CC4)CCC32)cs1,test_scaffolds
O=C(c1ccsc1)N1CCC2OC(COc3cccnc3)CCC21,test_scaffolds
O=C(c1ccno1)N1CCC2OC(COc3cccnc3)CCC21,test_scaffolds
CC(=O)N1CCC2OC(COCc3csc(C)n3)CCC21,test_scaffolds
Cc1nc(COCC2CCC3C(CCN3C(N)=O)O2)cs1,test_scaffolds
CN(C)C(=O)NC1CN(Cc2cnn(C)c2)C2CCCOC12,test_scaffolds
CS(=O)(=O)NC1CN(C(N)=O)C2CCCOC12,test_scaffolds
Cn1cc(CN2CC(NC(=O)c3cccn3C)C3OCCCC32)cn1,test_scaffolds
CN(C)C(=O)C1CCC2C(CCN2S(C)(=O)=O)O1,test_scaffolds
CNC(=O)C1CCC2C(CCN2S(=O)(=O)c2cn(C)cn2)O1,test_scaffolds
CNC(=O)C1CCC2C(CCN2C(=O)N(C)C)O1,test_scaffolds
Cc1ccc(N2CCC3OC(C(=O)N4CCC(C)CC4)CCC32)nn1,test_scaffolds
O=C(Nc1cccnc1)C1CCC2C(CCN2c2ccncn2)O1,test_scaffolds
CN(C)C(=O)C1CCC2C(CCN2Cc2cnn(C)c2)O1,test_scaffolds
COCCNC(=O)C1CCC2C(CCN2S(C)(=O)=O)O1,test_scaffolds
CNC(=O)C1CCC2C(CCN2C(=O)N2CCCC2)O1,test_scaffolds
O=C(c1ccno1)N1CCC2C(COC2CNc2ncccn2)C1,test_scaffolds
Cn1nc(C(=O)N2CCOCC2)c2c1CN(Cc1ccoc1)CC2,test_scaffolds
Cn1nc(C(=O)N2CCOCC2)c2c1CN(Cc1cccnc1)CC2,test_scaffolds
CN(C)C(=O)c1n[nH]c2c1CN(Cc1cccnc1)C2,test_scaffolds
COc1ncccc1CN1Cc2c(C(=O)N(C)C)nn(C)c2C1,test_scaffolds
Cn1nc(C(=O)N2CCCC2)c2c1CN(Cc1nccs1)C2,test_scaffolds
O=C(c1nc2c(s1)CCN(Cc1ccoc1)CC2)N1CCCC1,test_scaffolds
Cc1ncnc2c1CCN(C(=O)c1cccc(F)c1)CC2,test_scaffolds
Cc1ncnc2c1CCN(C(=O)c1cccc(Cl)c1)CC2,test_scaffolds
O=C(N1CCCC1)N1CCc2ncnc(-c3cccnc3)c2CC1,test_scaffolds
Cc1cnc(C(=O)N2CCc3ncnc(-c4ccoc4)c3CC2)cn1,test_scaffolds
c1cc(CN2CCc3ncnc(-c4ccncc4)c3CC2)ccn1,test_scaffolds
O=C(c1ccnnc1)N1CCc2ncnc(-c3cccc(F)c3)c2CC1,test_scaffolds
CN(C)c1ncnc2c1CCN(C(=O)c1ccc(F)cc1)CC2,test_scaffolds
CN(C)c1ncnc2c1CCN(C(=O)c1cccc(F)c1)CC2,test_scaffolds
CCS(=O)(=O)N1Cc2nccn2CC(COC)C1,test_scaffolds
O=S(=O)(C1CC1)N1Cc2nccn2CC(Cn2cncn2)C1,test_scaffolds
Cc1noc(C2CN(Cc3ccccn3)Cc3ccnn3C2)n1,test_scaffolds
Cc1noc(C2CN(C(=O)Cc3ccccn3)Cc3ccnn3C2)n1,test_scaffolds
O=C(NCc1cccnc1)C1CN(C2CCOC2)Cc2ccnn2C1,test_scaffolds
Cc1csc(NC(=O)C2CN(C3CCOC3)Cc3ccnn3C2)n1,test_scaffolds
CCOCC1CN(C(=O)c2cc(C)on2)Cc2ccnn2C1,test_scaffolds
CCOCC1CN(C(=O)Cc2cccs2)Cc2ccnn2C1,test_scaffolds
C=CCOCC1CN(C(=O)c2cc(C)on2)Cc2ccnn2C1,test_scaffolds
C=CCOCC1CN(C(=O)Cc2cccs2)Cc2ccnn2C1,test_scaffolds
c1ccc(COCC2CN(Cc3ccccn3)Cc3ccnn3C2)nc1,test_scaffolds
O=C(CC1CC1)N1Cc2ccnn2CC(COCc2ccccn2)C1,test_scaffolds
COCc1cncc2c1CCN(Cc1csc(C)n1)C2,test_scaffolds
COCc1cncc2c1CCN(C(=O)c1ccnnc1)C2,test_scaffolds
COCc1cncc2c1CCN(C(=O)c1ccc3[nH]ccc3c1)C2,test_scaffolds
COCc1cncc2c1CCN(C(=O)C1CCCCC1)C2,test_scaffolds
CCOCc1cncc2c1CCN(Cc1csc(C)n1)C2,test_scaffolds
CCOCc1cncc2c1CCN(C(=O)c1ccnnc1)C2,test_scaffolds
CC(C)COCc1cncc2c1CCN(C(=O)c1ccnnc1)C2,test_scaffolds
C=CCOCc1cncc2c1CCN(C(=O)c1ccnnc1)C2,test_scaffolds
C=CCOCc1cncc2c1CCN(C(=O)c1ccc3[nH]ccc3c1)C2,test_scaffolds
CN(C)C(=O)COCc1cncc2c1CCN(Cc1ccoc1)C2,test_scaffolds
c1cc(CN2CCc3c(COCC4CC4)cncc3C2)cs1,test_scaffolds
O=C(c1ccco1)N1CCc2c(COCC3CC3)cncc2C1,test_scaffolds
O=C(c1ccsc1)N1CCc2c(COCC3CC3)cncc2C1,test_scaffolds
Cc1ccc(C(=O)N2CCc3c(COCC4CC4)cncc3C2)o1,test_scaffolds
O=C(c1cccs1)N1CCc2c(COCC3CC3)cncc2C1,test_scaffolds
CN(C)C(=O)CN1CCc2c(COCc3cccnc3)cncc2C1,test_scaffolds
O=C(c1ccc[nH]1)N1CCc2c(COCc3ccncc3)cncc2C1,test_scaffolds
CN(C)C(=O)CN1CCc2c(COCc3ccncc3)cncc2C1,test_scaffolds
O=C(NC1CCc2[nH]c(=O)ccc2C1)C1CCCO1,test_scaffolds
COCCn1c2c(ccc1=O)CC(NCc1ccco1)CC2,test_scaffolds
COCCn1c2c(ccc1=O)CC(NC(=O)C1CCCO1)CC2,test_scaffolds
C=CCn1c2c(ccc1=O)CC(NC(=O)C1CCCO1)CC2,test_scaffolds
CCS(=O)(=O)NC1CCc2c(ccc(=O)n2CC2CC2)C1,test_scaffolds
CCCS(=O)(=O)NC1CCc2c(ccc(=O)n2CC2CC2)C1,test_scaffolds
O=c1ccc2c(n1CC1CC1)CCC(NS(=O)(=O)C1CC1)C2,test_scaffolds
CCCCS(=O)(=O)NC1CCc2c(ccc(=O)n2CC2CC2)C1,test_scaffolds
COc1cc(C)c2c(N)c(C(=O)c3ccccc3)oc2n1,test_scaffolds
CC(=O)Nc1cccc(CCCCc2ccccc2)n1,test_scaffolds
CC(=O)Nc1cccc(-c2cc3ccccc3o2)n1,test_scaffolds
COc1ccc(OC(=O)CSc2nnc(-c3ccco3)n2C)cc1,test_scaffolds
Cn1c(=O)n(CC(=O)c2ccc3c(c2)CCC3)c2ccccc21,test_scaffolds
COc1coc(CSc2cccc3cccnc23)cc1=O,test_scaffolds
O=C(Nc1ccccc1)c1ccc(=O)n(-c2ccccc2)c1,test_scaffolds
O=C(Nc1cccc(F)c1)c1ccc(=O)n(-c2ccccc2)c1,test_scaffolds
CC(C)n1cc(N2CC(C(=O)NCc3cccnc3)CC2=O)cn1,test_scaffolds
CC(C)Cn1cc(N2CC(C(=O)NCc3cccnc3)CC2=O)cn1,test_scaffolds
O=C(NC1CC1)C1CC(=O)N(c2cnn(CC(F)(F)F)c2)C1,test_scaffolds
Cn1cc(N2CC(C(=O)NC3CCCCC3)CC2=O)cn1,test_scaffolds
Cn1nccc1C(=O)NCC(=O)N1CCN(c2ccccc2)CC1,test_scaffolds
Cn1nccc1C(=O)NCC(=O)N1CCCCCC1,test_scaffolds
Cn1nccc1C(=O)NCCC(=O)Nc1cccc(C(N)=O)c1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(=O)CCNC(=O)c1ccnn1C,test_scaffolds
COc1ccc(NC(=O)CCNC(=O)c2ccnn2C)cc1,test_scaffolds
Cn1nccc1C(=O)NCCC(=O)Nc1ccccc1,test_scaffolds
Cn1nccc1C(=O)NCCC(=O)NC1CCCCC1,test_scaffolds
COc1ccc(OC)c(NC(=O)CCNC(=O)c2ccnn2C)c1,test_scaffolds
Cn1nccc1C(=O)NCCC(=O)Nc1ccc(C#N)cc1,test_scaffolds
COc1cccc(NC(=O)CCNC(=O)c2ccnn2C)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCNC(=O)c2ccnn2C)cc1,test_scaffolds
CC(C)c1ccc(NC(=O)CCNC(=O)c2ccnn2C)cc1,test_scaffolds
CCOc1ccc(NC(=O)CCNC(=O)c2ccnn2C)cc1,test_scaffolds
Cn1nccc1C(=O)NCCC(=O)NCCc1ccccc1,test_scaffolds
Cn1nccc1C(=O)NCCC(=O)Nc1cccc(C#N)c1,test_scaffolds
Cc1cc(C(=O)NCC(=O)Nc2ccc3c(c2)CCC3)n(C)n1,test_scaffolds
Cc1cc(C(=O)NCCC(=O)NCc2c(C)nn(C)c2C)n(C)n1,test_scaffolds
Cc1cc(C(=O)NCCC(=O)Nc2cccc(C(N)=O)c2)n(C)n1,test_scaffolds
COc1ccc(NC(=O)CCNC(=O)c2cc(C)nn2C)cc1,test_scaffolds
Cc1cc(C(=O)NCCC(=O)Nc2ccccc2)n(C)n1,test_scaffolds
CC(=O)c1ccc(NC(=O)CCNC(=O)c2cc(C)nn2C)cc1,test_scaffolds
COc1ccc(C)cc1NC(=O)CCNC(=O)c1cc(C)nn1C,test_scaffolds
CC(=O)Nc1ccc(NC(=O)CCNC(=O)c2cc(C)nn2C)cc1,test_scaffolds
Cc1cc(C(=O)NCCC(=O)Nc2ccc(C(C)C)cc2)n(C)n1,test_scaffolds
CCOc1ccc(NC(=O)CCNC(=O)c2cc(C)nn2C)cc1,test_scaffolds
Cc1cc(C(=O)NCCC(=O)N2CCCC2)n(C)n1,test_scaffolds
Cc1cc(C(=O)NCCC(=O)NCCc2ccccc2)n(C)n1,test_scaffolds
CC1CN(C(=O)c2ccccc2OCc2nnnn2C)CC(C)O1,test_scaffolds
Cn1nccc1C(=O)NCC(=O)N1CCN(c2ccccc2F)CC1,test_scaffolds
Cc1cc(C(=O)NCCC(=O)Nc2ccc(C#N)cc2)n(C)n1,test_scaffolds
Cc1cc(C(=O)NCCC(=O)Nc2cccc(C#N)c2)n(C)n1,test_scaffolds
CCn1nc(C)c2ncnc(Nc3cccc(C(N)=O)c3)c21,test_scaffolds
CCn1nc(C)c2ncnc(Nc3cccc(COC)c3)c21,test_scaffolds
CCn1nc(C)c2ncnc(Nc3ccc(OC)cc3)c21,test_scaffolds
CCn1nc(C)c2ncnc(Nc3ccccc3)c21,test_scaffolds
CCn1nc(C)c2ncnc(Nc3cccc(OC)c3)c21,test_scaffolds
CCOc1ccc(Nc2ncnc3c(C)nn(CC)c23)cc1,test_scaffolds
CCn1nc(C)c2nc(C)nc(Nc3ccccc3)c21,test_scaffolds
CCn1nc(C)c2nc(C)nc(Nc3ccc(C)cc3)c21,test_scaffolds
CCn1nc(C)c2nc(C)nc(Nc3cc(OC)ccc3OC)c21,test_scaffolds
CCn1nc(C)c2nc(C)nc(Nc3cccc(OC)c3)c21,test_scaffolds
CCn1nc(C)c2nc(C)nc(Nc3ccc(OC)cc3OC)c21,test_scaffolds
CCOc1ccc(Nc2nc(C)nc3c(C)nn(CC)c23)cc1,test_scaffolds
CCn1nc(C)c2nc(C)nc(Nc3cc(C)ccc3OC)c21,test_scaffolds
CCn1nc(C)c2nc(C)nc(NCc3ccc(C)cc3)c21,test_scaffolds
CN(C)C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1Cl,test_scaffolds
CC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccc(F)cc1,test_scaffolds
COc1cc(C)c2c(n1)oc1c(=O)n(C3CCCC3)cnc12,test_scaffolds
COC(=O)C1CC(OC(C)=O)CN1S(=O)(=O)c1ccc(C)cc1,test_scaffolds
Cc1ccc2c(NC(=O)c3cccs3)nn(C)c2n1,test_scaffolds
OCCN1CCN(c2nc(-c3ccco3)nc3ccccc23)CC1,test_scaffolds
C=CCn1c2c(ccc1=O)CCN(C(=O)C1CCC1)CC2,test_scaffolds
O=C(C1CCOC1)N1CCc2ccc(=O)n(CC3CC3)c2CC1,test_scaffolds
COCC(=O)N1CCc2ccc(=O)n(CC3CCOCC3)c2CC1,test_scaffolds
O=c1ccc2c(n1Cc1cccnc1)CCN(C1CCOC1)CC2,test_scaffolds
O=C(C1CC1)N1CCc2ccc(=O)n(Cc3cccnc3)c2CC1,test_scaffolds
O=C(C1CC=CC1)N1CCc2ccc(=O)n(Cc3cccnc3)c2CC1,test_scaffolds
O=C(NC1CC1)N1CCc2ccc(=O)n(Cc3cccnc3)c2CC1,test_scaffolds
COCC(=O)N1CCc2ccc(=O)n(Cc3csc(C)n3)c2CC1,test_scaffolds
O=C(Cc1ccsc1)N1CCn2cc(CN3CCOCC3)nc2C1,test_scaffolds
O=C(Cc1cccc(F)c1)N1CCn2cc(Cn3cccn3)nc2C1,test_scaffolds
O=C(Cc1ccc(F)cc1)N1CCn2cc(Cn3cccn3)nc2C1,test_scaffolds
Fc1cnc(N2CCn3cc(Cn4cncn4)nc3C2)nc1,test_scaffolds
O=C(c1cccs1)N1CCn2cc(Cn3cncn3)nc2C1,test_scaffolds
O=C(CC1CCCC1)N1CCn2cc(Cn3cncn3)nc2C1,test_scaffolds
CS(=O)(=O)NCc1cn2c(n1)CN(C(=O)c1cccs1)CC2,test_scaffolds
CS(=O)(=O)N1CCn2cc(CNC(=O)C3CCC3)nc2C1,test_scaffolds
Cc1ccsc1C(=O)N1CCCn2c(nc(CN(C)C)cc2=O)C1,test_scaffolds
O=C(c1ccoc1)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1,test_scaffolds
O=C(NC1CC1)N1CCCn2c(nc(Cn3cncn3)cc2=O)C1,test_scaffolds
O=c1cc(CNS(=O)(=O)C2CC2)nc2n1CCCNC2,test_scaffolds
CN1CCCn2c(nc(CNS(=O)(=O)C3CC3)cc2=O)C1,test_scaffolds
CC(=O)N1CCCn2c(nc(CNS(=O)(=O)C3CC3)cc2=O)C1,test_scaffolds
NC(=O)N1CCCn2c(nc(CNS(=O)(=O)C3CC3)cc2=O)C1,test_scaffolds
Cn1cccc1C(=O)NCc1cc(=O)n2c(n1)CNCCC2,test_scaffolds
CN1CCCn2c(nc(CNC(=O)c3cccn3C)cc2=O)C1,test_scaffolds
CCN1CCCn2c(nc(CNC(=O)c3cccn3C)cc2=O)C1,test_scaffolds
CC(C)N1CCCn2c(nc(CNC(=O)c3cccn3C)cc2=O)C1,test_scaffolds
CC(=O)N1CCCn2c(nc(CNC(=O)c3cccn3C)cc2=O)C1,test_scaffolds
Cn1cccc1C(=O)NCc1cc(=O)n2c(n1)CN(C(N)=O)CCC2,test_scaffolds
Cc1oncc1C(=O)NCc1cc(=O)n2c(n1)CN(C)CCC2,test_scaffolds
COCC1c2c(cnn2C)CCN1C(=O)c1cscn1,test_scaffolds
CCOCC1c2c(cnn2C)CCN1C(=O)c1ccncn1,test_scaffolds
Cn1ncc2c1C(COCC1CC1)N(C(=O)c1ccsc1)CC2,test_scaffolds
CCn1ncc2c1C(COC)N(C(=O)c1cscn1)CC2,test_scaffolds
CCn1ncc2c1C(COCC1CC1)N(C(=O)c1ccco1)CC2,test_scaffolds
CCn1ncc2c1C(COCC1CC1)N(C(=O)c1ccsc1)CC2,test_scaffolds
CCn1ncc2c1C(COCC1CC1)N(C(=O)c1ccncn1)CC2,test_scaffolds
COCC1c2c(cnn2CC2CC2)CCN1Cc1ccco1,test_scaffolds
COCC1c2c(cnn2CC2CC2)CCN1Cc1ccc(C)o1,test_scaffolds
CCOCC1c2c(cnn2CC2CC2)CCN1Cc1scnc1C,test_scaffolds
COCC1CN(C(=O)c2cccc3c2OCCO3)Cc2c1cnn2C,test_scaffolds
COCC1CN(Cc2ccco2)Cc2c1cnn2CC1CC1,test_scaffolds
COCC1CN(Cc2cccnc2OC)Cc2c1cnn2CC1CC1,test_scaffolds
COCC1CN(Cc2cccs2)Cc2cn(C)nc21,test_scaffolds
CCOCC1CN(c2cc(OC)ncn2)Cc2cn(C)nc21,test_scaffolds
Cn1cc2c(n1)C(COc1cccnc1)CN(C(=O)C1CCC1)C2,test_scaffolds
CCn1cc2c(n1)C(COC)CN(C(=O)c1cc(C)nn1CC)C2,test_scaffolds
COCC1CN(C(=O)Cc2ccccc2)Cc2cn(CC3CC3)nc21,test_scaffolds
CCOCC1CN(Cc2cccnc2)Cc2cn(CC3CC3)nc21,test_scaffolds
COCC1CN(Cc2nccs2)Cc2cn(CC3CCCC3)nc21,test_scaffolds
COCC1CN(Cc2ccccn2)Cc2cn(CC3CCCC3)nc21,test_scaffolds
Cn1ncc2c1C(COCC1CC1)CN(Cc1ccoc1)C2,test_scaffolds
Cc1noc(C)c1CN1Cc2cnn(C)c2C(COCC2CC2)C1,test_scaffolds
Cn1ncc2c1C(COCC1CC1)CN(C(=O)c1ccco1)C2,test_scaffolds
Cc1ccc(C(=O)N2Cc3cnn(C)c3C(COCC3CC3)C2)o1,test_scaffolds
CCOCC1CN(C(=O)c2cscn2)Cc2cnn(CC)c21,test_scaffolds
COCC1CN(c2ncccn2)Cc2cnn(CC3CC3)c21,test_scaffolds
COCC1CN(C(=O)Cc2ccsc2)Cc2cnn(CC3CC3)c21,test_scaffolds
CCOCC1CN(C(=O)c2cccn2C)Cc2cnn(CC3CC3)c21,test_scaffolds
CCOCC1CN(C(=O)c2cccs2)Cc2cnn(CC3CC3)c21,test_scaffolds
CN(C)C(=O)COCC1CN(Cc2ccsc2)Cc2nnn(C)c21,test_scaffolds
Cn1nnc2c1C(COCC1CC1)CN(C(=O)c1cscn1)C2,test_scaffolds
Cn1nnc2c1C(COCC1CC1)CN(C(=O)CC1=CCCCC1)C2,test_scaffolds
CNC(=O)c1cnc2n1CCN(Cc1cccnc1)C2,test_scaffolds
CNC(=O)c1cnc2n1CCN(Cc1cccnc1OC)C2,test_scaffolds
CNC(=O)c1cnc2n1CCN(CC(=O)N(C)C)C2,test_scaffolds
CNC(=O)c1cnc2n1CCN(C(=O)C(C)C)C2,test_scaffolds
CNC(=O)c1cnc2n1CCN(C(=O)CC(C)C)C2,test_scaffolds
CNC(=O)c1cnc2n1CCN(C(=O)NC(C)C)C2,test_scaffolds
CC(=O)N1CCn2c(C(=O)NC(C)C)cnc2C1,test_scaffolds
CN1CCN(C(=O)c2cccc(C#N)c2)Cc2cccnc21,test_scaffolds
CN1CCN(C(=O)c2ccc(C#N)cc2)Cc2cccnc21,test_scaffolds
COCCN1CCN(C(=O)c2cccc(F)c2)Cc2cccnc21,test_scaffolds
COCCN1CCN(C(=O)c2ccc(C#N)cc2)Cc2cccnc21,test_scaffolds
COCCN1CCN(C(=O)c2cccc(OC)c2)Cc2cccnc21,test_scaffolds
O=C(NCC1Cn2nncc2CO1)c1ccc2c(c1)OCO2,test_scaffolds
O=C(CC1CCCC1)NCC1Cn2nncc2CO1,test_scaffolds
Cn1cc(-c2nnn3c2COC(CNCc2nccs2)C3)cn1,test_scaffolds
COCC(=O)NCC1Cn2nnc(-c3cnn(C)c3)c2CO1,test_scaffolds
CCOCC(=O)NCC1Cn2nnc(-c3cnn(C)c3)c2CO1,test_scaffolds
O=C(NCC1Cn2nnc(-c3ccoc3)c2CO1)C1CCOC1,test_scaffolds
O=S(=O)(NCC1Cn2nnc(-c3ccoc3)c2CO1)C1CC1,test_scaffolds
Cn1nccc1-c1nnn2c1COC(CNC(=O)c1ccc[nH]1)C2,test_scaffolds
CC(=O)NCC(=O)NCC1Cn2nnc(-c3cccnc3)c2CO1,test_scaffolds
O=C(NCC1Cn2nnc(-c3cncnc3)c2CO1)c1ccc[nH]1,test_scaffolds
CCc1cnc(NCC2COCc3c(C)nnn3C2)nc1,test_scaffolds
Cc1ccsc1C(=O)NCC1COCc2c(C)nnn2C1,test_scaffolds
O=C1NC2(CCN(c3ncccn3)CC2)CC1c1cccnc1,test_scaffolds
O=C1NC2(CCN(C(=O)c3cnccn3)CC2)CC1c1ccncc1,test_scaffolds
O=C1CC(c2cccnc2)C2(CCN(C(=O)c3ccnnc3)CC2)N1,test_scaffolds
Cn1cc(C2CC(=O)NC23CCN(c2ncccn2)CC3)cn1,test_scaffolds
Cn1cc(C2CC(=O)NC23CCN(c2ncc(F)cn2)CC3)cn1,test_scaffolds
Cn1cc(C2CC(=O)NC23CCN(C(=O)c2ccncc2)CC3)cn1,test_scaffolds
O=C1CC(c2ccncc2)C2(CCN(C(=O)C3CCOC3)CC2)N1,test_scaffolds
OC1CCN(Cc2ccco2)C1Cc1ccccc1,test_scaffolds
COc1cc(N2CCC(O)C2Cc2ccccc2)ncn1,test_scaffolds
O=C(C1CC=CC1)N1CCC(O)C1Cc1ccccc1,test_scaffolds
COC1CCN(C(=O)C2CCCO2)C1Cc1ccccc1,test_scaffolds
COC1CCN(C(=O)NC2CC2)C1Cc1ccccc1,test_scaffolds
COCCOC1CCN(C(=O)NC2CC2)C1Cc1ccccc1,test_scaffolds
N#Cc1cccc(CN2CCC(O)C2Cc2cccnc2)c1,test_scaffolds
Cn1cccc1C(=O)N1CCC(O)C1Cc1cccnc1,test_scaffolds
O=C(c1ccc[nH]1)N1CCC(OCC2CC2)C1Cc1cccnc1,test_scaffolds
Cn1cc(CC2C(O)CCN2c2ncccn2)cn1,test_scaffolds
COC1CCN(Cc2ccsc2)C1Cc1cnn(C)c1,test_scaffolds
COC1CCN(c2ncc(F)cn2)C1Cc1cnn(C)c1,test_scaffolds
CCc1cnc(N2CCC(OC)C2Cc2cnn(C)c2)nc1,test_scaffolds
COC1CCN(S(=O)(=O)C2CC2)C1Cc1cnn(C)c1,test_scaffolds
COCCOC1CCN(c2ncccn2)C1Cc1cnn(C)c1,test_scaffolds
Cc1noc(C)c1CN1CCC(OCC2CC2)C1Cc1cnn(C)c1,test_scaffolds
Cn1cc(CC2C(OCC3CC3)CCN2Cc2cccnc2)cn1,test_scaffolds
O=S(=O)(C1CC1)N1CCC(OCC2CC2)C1Cc1ccncc1,test_scaffolds
O=C(c1ccno1)N1CCC(O)C1Cc1ccccc1,test_scaffolds
O=C(c1ccc[nH]1)N1CCC(O)C1Cc1ccccc1,test_scaffolds
CCOC1CCN(C(=O)c2ccc[nH]2)C1Cc1ccccc1,test_scaffolds
CCOC1CCN(C(=O)C2CC=CC2)C1Cc1ccccc1,test_scaffolds
O=C(c1ccc[nH]1)N1CCC(O)C1Cc1cccnc1,test_scaffolds
CCOC1CCN(Cc2cccc(C#N)c2)C1Cc1cccnc1,test_scaffolds
CCOC1CCN(C(=O)c2ccc[nH]2)C1Cc1cccnc1,test_scaffolds
COCCOC1CCN(C(=O)c2ccc[nH]2)C1Cc1cccnc1,test_scaffolds
C=CCOC1CCN(C(=O)c2ccc[nH]2)C1Cc1cccnc1,test_scaffolds
O=C(NC1CC1)N1CCC(OCC2CC2)C1Cc1cccnc1,test_scaffolds
CCOC1CCN(C(=O)N(C)C)C1Cc1cnn(C)c1,test_scaffolds
COCCOC1CCN(C(=O)NC(C)C)C1Cc1cnn(C)c1,test_scaffolds
Cn1cc(CC2C(OCC3CC3)CCN2C(=O)c2cccn2C)cn1,test_scaffolds
COC1CCN(C(=O)c2cc(C)on2)C1Cc1ccncc1,test_scaffolds
COC1CCN(C(=O)Cc2ccc(F)cc2)C1Cc1ccncc1,test_scaffolds
c1coc(CN2CCC(OCC3CC3)C2Cc2ccncc2)c1,test_scaffolds
O=C(c1ccsc1)N1CCC(OCC2CC2)C1Cc1ccncc1,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)NC2CC2)C1Cc1ccccc1,test_scaffolds
c1cncc(CC2C(N3CCOCC3)CCN2Cc2ccsc2)c1,test_scaffolds
CS(=O)(=O)NC1CCN(Cc2ccccc2)C1Cc1cccnc1,test_scaffolds
Cn1cc(CC2C(N3CCOCC3)CCN2Cc2ccccn2)cn1,test_scaffolds
Cn1cc(CC2C(NS(C)(=O)=O)CCN2C(N)=O)cn1,test_scaffolds
CC(C)NC(=O)N1CCC(NS(C)(=O)=O)C1Cc1cnn(C)c1,test_scaffolds
O=C(c1ccoc1)N1CCC(N2CCOCC2)C1Cc1ccncc1,test_scaffolds
O=C1COC2(CCN(C(=O)c3ccncc3)CC2)CN1CC1CC1,test_scaffolds
CS(=O)(=O)N1CCC2(CC1)CN(CCn1cccn1)C(=O)CO2,test_scaffolds
O=C(CC1CC1)N1CCC2(CC1)CN(Cc1cccnc1)C(=O)CO2,test_scaffolds
CC1N(CC2CC2)C(=O)COC12CCN(C(=O)c1ccncc1)CC2,test_scaffolds
CC1CN(S(=O)(=O)c2ccc(F)cc2)CC12CCN(C)C2=O,test_scaffolds
CCN1CCC2(CN(S(=O)(=O)c3ccc(F)cc3)CC2C)C1=O,test_scaffolds
C=CCN1CCC2(CN(C(=O)c3cscn3)CC2C)C1=O,test_scaffolds
CC1CN(Cc2nccs2)CC12CCN(Cc1cccnc1)C2=O,test_scaffolds
CC1CN(C(=O)c2ccoc2)CC12CCN(c1ccsc1)C2=O,test_scaffolds
Cc1occc1C(=O)N1CC(C)C2(CCN(c3ccsc3)C2=O)C1,test_scaffolds
CC1CN(C(=O)C2CCCO2)CC12CCN(c1ccsc1)C2=O,test_scaffolds
COCCN1CC(c2ccccc2)C2(CCNC2=O)C1,test_scaffolds
COCC(=O)N1CC(c2ccccc2)C2(CCNC2=O)C1,test_scaffolds
CCS(=O)(=O)N1CC(c2ccccc2)C2(CCNC2=O)C1,test_scaffolds
CCCS(=O)(=O)N1CC(c2ccccc2)C2(CCNC2=O)C1,test_scaffolds
NC(=O)N1CC(c2ccccc2)C2(CCNC2=O)C1,test_scaffolds
CN1CCC2(CN(S(C)(=O)=O)CC2c2ccccc2)C1=O,test_scaffolds
CCN1CCC2(CN(S(C)(=O)=O)CC2c2ccccc2)C1=O,test_scaffolds
C=CCN1CCC2(CN(CCOC)CC2c2ccccc2)C1=O,test_scaffolds
C=CCN1CCC2(CN(C(=O)NC(C)C)CC2c2ccccc2)C1=O,test_scaffolds
O=C(c1ccno1)N1CCOCC2(CCN(c3ncccn3)C2)C1,test_scaffolds
COCC(=O)N1CCOCC2(CCN(c3ncccn3)C2)C1,test_scaffolds
COCCC(=O)N1CCOCC2(CCN(c3ncccn3)C2)C1,test_scaffolds
CCOCC(=O)N1CCOCC2(CCN(c3ncccn3)C2)C1,test_scaffolds
CS(=O)(=O)N1CCOCC2(CCN(c3ncccn3)C2)C1,test_scaffolds
CCS(=O)(=O)N1CCOCC2(CCN(c3ncccn3)C2)C1,test_scaffolds
O=S(=O)(C1CC1)N1CCOCC2(CCN(c3ncccn3)C2)C1,test_scaffolds
CC(=O)N1CCOCC2(C1)CN(c1ncccn1)CC2C,test_scaffolds
CC1CN(c2ncccn2)CC12COCCN(S(C)(=O)=O)C2,test_scaffolds
c1cnc(N2CCC3(C2)CN(c2nccs2)C3)nc1,test_scaffolds
O=C(C1CC=CC1)N1CC2(CCN(c3ncccn3)C2)C1,test_scaffolds
Cc1ccc(N2CC3(CCN(S(=O)(=O)C4CC4)C3)C2)nn1,test_scaffolds
Cc1cnc(N2CCC3(C2)CN(S(=O)(=O)C2CC2)C3)nc1,test_scaffolds
CN1CC2(CCN(C(=O)Nc3ccccc3)CC2)C1=O,test_scaffolds
COCCN1CC2(CCN(C(=O)c3cnoc3C)CC2)C1=O,test_scaffolds
COCCN1CC2(CCN(C(=O)Nc3cccc(C)c3)CC2)C1=O,test_scaffolds
N#Cc1ccc(N2CCC3(CC2)CN(CC2CC2)C3=O)nc1,test_scaffolds
O=C1N(Cc2cccnc2)CC12CCN(c1ncccn1)CC2,test_scaffolds
O=C(c1ccco1)N1CCC2(CC1)CN(c1ccccc1)C2=O,test_scaffolds
CC(=O)NCC(=O)N1CCC2(CC1)CN(c1ccccc1)C2=O,test_scaffolds
Cc1occc1C(=O)N1CCC2(CC1)CN(c1cccc(F)c1)C2=O,test_scaffolds
CCS(=O)(=O)N1CCC2(CC1)CN(c1cccc(F)c1)C2=O,test_scaffolds
CCCS(=O)(=O)N1CCC2(CC1)CN(c1cccc(F)c1)C2=O,test_scaffolds
O=C(NC1CC1)N1CCC2(CC1)CN(c1cccc(F)c1)C2=O,test_scaffolds
CN(C)S(=O)(=O)N1CCC2(CC1)CN(c1cccc(F)c1)C2=O,test_scaffolds
CC(C)(C)C(=O)N1CCC2(CC1)CN(c1cccnc1)C2=O,test_scaffolds
O=C(CC(F)(F)F)N1CCC2(CC1)CN(c1cccnc1)C2=O,test_scaffolds
O=C1N(c2cccnc2)CC12CCN(Cc1nccs1)CC2,test_scaffolds
CS(=O)(=O)N1CCCCC12CCN(C(=O)c1ccccc1)C2,test_scaffolds
CC(=O)N1CCCCC12CCN(C(=O)c1ccccc1)C2,test_scaffolds
Cc1ccc(C(=O)N2CCCC3(CCC(=O)N3)C2)cn1,test_scaffolds
Cc1cc2c(NCCO)nc(-c3ccccc3)nc2s1,test_scaffolds
Cc1cc2c(NCCCO)nc(-c3ccccc3)nc2s1,test_scaffolds
COc1ncccc1CN1CCC2C(=O)NCCOC2C1,test_scaffolds
CCS(=O)(=O)N1CCC2(CC1)CC(OCc1ccncc1)CO2,test_scaffolds
CCC1OCC2CN(S(=O)(=O)c3cccc(OC)c3)CCC21,test_scaffolds
CS(=O)(=O)N1CCC2C(COC2CC(=O)N2CCOCC2)C1,test_scaffolds
CCC1OCC2CN(S(=O)(=O)c3ccc(OC)c(F)c3)CCC21,test_scaffolds
O=C(NCC12COCC1CN(c1ncc(F)cn1)C2)c1ccsc1,test_scaffolds
O=C(NCC12COCC1CN(c1ncccn1)C2)c1ccsc1,test_scaffolds
COCC1COCCC12CCN(C(=O)C1CCOCC1)CC2,test_scaffolds
Cc1ccsc1C(=O)N1CC2CN(S(C)(=O)=O)CCOC2C1,test_scaffolds
COCC1CC2(CCN(C(=O)c3csc4ccccc34)CC2)CO1,test_scaffolds
c1ccc(COC2COC3(CCN(c4ncccn4)C3)C2)nc1,test_scaffolds
COCC1CC2(CCN(C(=O)N(C)C)CC2)CN1S(C)(=O)=O,test_scaffolds
CCC1OCC2CN(S(=O)(=O)c3ccc(OC)cc3)CCC21,test_scaffolds
O=C(N1CCCC1)N1CCC2OCCC2(CCNc2ncccn2)C1,test_scaffolds
CN(C)S(=O)(=O)N1Cc2cncn2CC(COCC2CCC2)C1,test_scaffolds
c1cncc(OCC2CN(C3CCC3)Cc3cncn3C2)c1,test_scaffolds
CS(=O)(=O)N1CCC2(CC1)CC(OCc1ccncc1)CO2,test_scaffolds
O=C(Cc1ccco1)N1CC2COCC2(COCc2cccnc2)C1,test_scaffolds
O=C(c1cocn1)N1CCC2OCCC2(COc2ccccn2)C1,test_scaffolds
O=C(C1CC=CC1)N1CCCC2(CC(OCC3CCOCC3)CO2)C1,test_scaffolds
Cc1nc(CN2CCC3(CC(N4CCCC4=O)CCO3)C2)cs1,test_scaffolds
COC1CCN(C(=O)c2cnccn2)CC1Cc1cccc(C)c1,test_scaffolds
Cc1cccc(CN2CCOC3CN(C(=O)N(C)C)CCC3C2=O)n1,test_scaffolds
CC(=O)N1CCC2OCCC2(CCNS(C)(=O)=O)C1,test_scaffolds
c1cnc(N2CC3COCC3(COc3cccnc3)C2)nc1,test_scaffolds
CS(=O)(=O)N1CC2COCC2(C(=O)NCc2cccs2)C1,test_scaffolds
c1cnc(N2CCC3(CCOCC3COc3cnccn3)CC2)nc1,test_scaffolds
Cc1nnc(CC2OCC3CN(Cc4scnc4C)CCC32)o1,test_scaffolds
CC(=O)N1CCC2OCCC2(CCNC(=O)N(C)C)C1,test_scaffolds
Cc1ncsc1CN1CCC2(CCCC(CN3CCCC3=O)O2)C1,test_scaffolds
CCC1OCC2CN(S(=O)(=O)c3ccc(C)cc3OC)CCC21,test_scaffolds
O=C(c1ccncn1)N1Cc2cncn2CC(COCC2CC2)C1,test_scaffolds
CC(=O)N1CCC2(CCCC(CNC(=O)c3cnccn3)O2)C1,test_scaffolds
Cc1cc(C(=O)N2Cc3cncn3CC(COCC3CCC3)C2)on1,test_scaffolds
Cc1nc(C(=O)N2CC3COCC3(COCC3CCC3)C2)cs1,test_scaffolds
O=C(c1ccnnc1)N1CC2COCC2(COCC2CCC2)C1,test_scaffolds
O=C(c1cscn1)N1CC2COCC2(COCC2CCC2)C1,test_scaffolds
CCOCC1CC2(CCN(Cc3nccs3)CC2)CO1,test_scaffolds
CS(=O)(=O)NCC12COCC1CN(C(=O)c1ccsc1)C2,test_scaffolds
Cc1nnc(CC2OCC3CN(C(=O)Cc4ccccn4)CCC32)o1,test_scaffolds
CS(=O)(=O)N1CC2COCC2(CNC(=O)CC2CC2)C1,test_scaffolds
Cc1nnc(C23COCC2CN(Cc2ccc4ccccc4n2)C3)o1,test_scaffolds
COC1COC2(CCN(C(=O)Cc3ccc(F)cc3C)CC2)C1,test_scaffolds
Cc1cccc(CN2Cc3cncn3CC(COc3cccnc3)C2)n1,test_scaffolds
c1ccc(CN2Cc3cncn3CC(COc3cccnc3)C2)nc1,test_scaffolds
COCCN1CC2C(OC)CCN(c3ncccn3)C2C1,test_scaffolds
N#Cc1ccc(OCC23COCC2CN(C(=O)c2cnoc2)C3)nc1,test_scaffolds
Cc1ccc(N2CC3COCC3(CNC(=O)C3CC3)C2)nn1,test_scaffolds
Cc1nnc(CC2CC3CN(Cc4sccc4C)CC3O2)o1,test_scaffolds
Cc1nnc(CC2CC3CN(Cc4cccs4)CC3O2)o1,test_scaffolds
Cc1nnc(CC23COCC2CN(C(=O)c2ccoc2C)C3)o1,test_scaffolds
CC(=O)N1CCC2(CCOCC2NC(=O)c2ccco2)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCC(Oc3ccccn3)C3OCCC32)nc1,test_scaffolds
Cc1cc(C(=O)NC(C)C(=O)NC(C)c2ccccc2)no1,test_scaffolds
Cc1cc(C(=O)NC(C)C(=O)NCC2CCCO2)no1,test_scaffolds
CN(C)c1nc(-c2ccc(F)cc2)ncc1C(=O)NCC1CCCO1,test_scaffolds
Cc1ccc(N2CC3COCC3(CC(=O)N3CCOCC3)C2)nn1,test_scaffolds
CS(=O)(=O)N1CC2CC(CC(=O)NCc3cccnc3)OC2C1,test_scaffolds
Cc1ccc(CN2CC3CC(CC(=O)NC4CC4)OC3C2)s1,test_scaffolds
Cc1n[nH]c(CC2OCC3CN(C(=O)c4ccncc4)CCC32)n1,test_scaffolds
CC(=O)N1CCCC2(CCN(S(=O)(=O)c3cn(C)cn3)C2)C1,test_scaffolds
Cn1cccc1C(=O)N1CC2COCC2(Cc2nnc(C3CC3)o2)C1,test_scaffolds
O=C(CC1COC2CN(c3ncccn3)CC12)Nc1cccnc1,test_scaffolds
O=C1NCCOC2CN(C(=O)CC3=CCCCC3)CCC12,test_scaffolds
c1csc(CN2CCCC3(CCN(Cc4nccs4)C3)C2)n1,test_scaffolds
Cc1cc(CN2CC3OCC(C(=O)NCC4CCOCC4)C3C2)no1,test_scaffolds
CS(=O)(=O)N1CC2OCC(C(=O)NCc3ccccn3)C2C1,test_scaffolds
Cc1ncsc1CN1CC2OCC(C(=O)Nc3cnccn3)C2C1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CC2CC(Cc3nnc(C)o3)OC2C1,test_scaffolds
Cc1noc(CC2COC3CN(C(=O)c4ccnnc4)CC23)n1,test_scaffolds
O=C(c1cscn1)N1CCCC2(CC(Oc3cccnc3)CO2)C1,test_scaffolds
c1cnc(NCC2CCCC3(CCN(Cc4nccs4)C3)O2)nc1,test_scaffolds
CS(=O)(=O)N1CC2OCC(C(=O)Nc3cccnc3)C2C1,test_scaffolds
O=C(c1ccccc1)N1CCC2(CC(N3CCCC3=O)CCO2)C1,test_scaffolds
Cc1ccsc1CN1CC2OCC(COc3ccncc3)C2C1,test_scaffolds
COc1cc(N2CCCC3(CCN(C(=O)C4CCOC4)C3)C2)ncn1,test_scaffolds
O=C(c1cnccn1)N1CCC2(CCCN(C(=O)c3ccco3)C2)C1,test_scaffolds
O=C(CC1CC2CN(c3ncccn3)CC2O1)N1CCC1,test_scaffolds
CC(=O)N1CCC(OCC(=O)N2CCCC2)C(Cc2ccccc2)C1,test_scaffolds
O=C(c1ccccn1)N1CCC2(CCCN(c3nncs3)C2)C1,test_scaffolds
O=C(CC1CC1)N1CCC2(CCCN(c3nncs3)C2)C1,test_scaffolds
CC(=O)N1CCC(OCc2cccnc2)C(Cc2cccc(C)c2)C1,test_scaffolds
CN1CC2(CCCCN2C(=O)c2ccsc2)CC1=O,test_scaffolds
COC1CCN(C(=O)c2ccoc2C)C2CCOC12,test_scaffolds
CCN1CC2(CCCCN2C(=O)c2ccsc2)CC1=O,test_scaffolds
O=C(CC1COC2CN(Cc3nccs3)CC12)NC1CC1,test_scaffolds
Cc1nc(C2COCCN2C(=O)c2sccc2C)cs1,test_scaffolds
COCCCN1CC2(CCCCN2C(=O)c2ccsc2)CC1=O,test_scaffolds
Cc1nnc(N2CC3COCC3(CNC(=O)c3cccnc3)C2)s1,test_scaffolds
O=C(c1cnoc1)N1CC2COCC2(COc2ccccn2)C1,test_scaffolds
O=C1NCC(COc2cccnc2)C12CCN(c1ncc(F)cn1)C2,test_scaffolds
COc1cc(N2CCOCC2c2nccc(NC3CCC3)n2)ncn1,test_scaffolds
CN1C(=O)CCC12CCCN(S(=O)(=O)Cc1ccccc1)CC2,test_scaffolds
CNC(=O)CC1CC2CN(S(=O)(=O)c3cccnc3)CC2O1,test_scaffolds
c1ccc(OC2CCN(Cc3cccs3)C3CCOC23)nc1,test_scaffolds
COCCN1C(=O)CCC12CCCN(C(=O)C1CCOC1)CC2,test_scaffolds
c1ccc(Nc2ccnc(C3COCCN3Cc3cccnc3)n2)cc1,test_scaffolds
c1csc(CN2CCOCC2c2csc(N3CCCC3)n2)c1,test_scaffolds
Cc1nnc(N2CC3CCCC3(COc3cccnc3)C2)s1,test_scaffolds
O=C(c1cccs1)N1CCOCC1c1csc(N2CCCC2)n1,test_scaffolds
O=C(CC1CC1)N1CCCC2(CCC(=O)N2CC2CC2)CC1,test_scaffolds
Cc1nnc(CC2OCC3CN(C(=O)Cc4ccco4)CCC32)o1,test_scaffolds
Cn1cc(CN2CCOCC2c2csc(NCC3CC3)n2)cn1,test_scaffolds
CS(=O)(=O)N1CCOC2CN(C(=O)CC3=CCCCC3)CC2C1,test_scaffolds
Cn1nccc1C(=O)N1CCOCC1c1csc(N2CCCC2)n1,test_scaffolds
O=C(Cc1ccco1)N1CCOCC1c1nccc(NC2CCC2)n1,test_scaffolds
CCOC1CCN(C(=O)CC2=CCCCC2)C2CCOC12,test_scaffolds
Cc1n[nH]c(CC2OCC3CN(C(=O)c4ccncn4)CCC32)n1,test_scaffolds
COCCC1COC2(CCN(c3ccc(C#N)cc3)C2)C1,test_scaffolds
Cc1ccc(C(=O)N2CCOCC2c2csc(C)n2)s1,test_scaffolds
Cc1nc(C2COCCN2Cc2ccncc2)cs1,test_scaffolds
c1cncc(OC2COC3(CCN(Cc4cccs4)C3)C2)c1,test_scaffolds
O=C(c1ccccn1)N1CCC(Oc2ccccn2)C2OCCC21,test_scaffolds
Cc1nc(C2COCCN2C(=O)c2cc3ccccc3o2)cs1,test_scaffolds
c1cc(NCC2CC2)nc(C2COCCN2Cc2ccsc2)n1,test_scaffolds
Cc1noc(CC2CC3CN(C(=O)c4ccnnc4)CC3O2)n1,test_scaffolds
c1cc(NC2CCC2)nc(C2COCCN2Cc2ccsc2)n1,test_scaffolds
Cc1ccnc(C(=O)N2CCC(Oc3ccccn3)C3OCCC32)c1,test_scaffolds
c1cncc(NC2COC3(CCN(Cc4cccs4)C3)C2)c1,test_scaffolds
O=C(NC1COCCC12CCN(c1ncccn1)CC2)C1CC1,test_scaffolds
CCn1nc(C)cc1C(=O)N1CC2OCC(c3nc(C)no3)C2C1,test_scaffolds
Cc1nnc(N2CCCC3(CC(Oc4cccnc4)CO3)C2)s1,test_scaffolds
O=C(Cc1ccccc1F)N1CCC(OCC2CC2)C2OCCC21,test_scaffolds
Cc1noc(CC2COC3CN(Cc4csc(C)n4)CC23)n1,test_scaffolds
Cc1noc(CC2CC3CN(c4nnc(C)s4)CC3O2)n1,test_scaffolds
Cc1ncoc1C(=O)N1CCC(Oc2ccccn2)C2OCCC21,test_scaffolds
COc1cccc(CC(=O)N2CCC(OCC3CC3)C3OCCC32)c1,test_scaffolds
CS(=O)(=O)N1CC2OCC(C(=O)NCc3ccco3)C2C1,test_scaffolds
O=C(c1cocn1)N1CCCC2(CC(OCc3ccccn3)CO2)C1,test_scaffolds
Cc1nc(C2COCCN2C(=O)c2cccs2)cs1,test_scaffolds
O=S(=O)(c1cccs1)N1CCC2(CC(n3cnnc3)CO2)C1,test_scaffolds
Cc1nc(C2COCCN2C(=O)c2cccn2C)cs1,test_scaffolds
Cc1noc(CC2CC3CN(C(=O)c4cccn4C)CC3O2)n1,test_scaffolds
O=C(NC1COCCC12CCN(c1ncc(F)cn1)CC2)C1CC1,test_scaffolds
COCC1CC2(CCN(C(=O)COc3ccccc3)CC2)CO1,test_scaffolds
CN(Cc1ccccn1)C1COC2(CCN(Cc3ccncc3)C2)C1,test_scaffolds
Cc1nc(CN2CCC3(CC(OCC4CC4)CO3)C2)cs1,test_scaffolds
Cc1nc(C2COCCN2C(=O)c2cc3ccccc3s2)cs1,test_scaffolds
CC(C)Nc1ccnc(C2COCCN2Cc2ccccc2F)n1,test_scaffolds
c1cncc(CNc2ccnc(C3COCCN3CC3CC3)n2)c1,test_scaffolds
COCCC1COC2(CCN(c3cccnc3)CC2)C1,test_scaffolds
COCCC1COC2(CCN(C(=O)Cc3ccccc3)CC2)C1,test_scaffolds
Cc1ccc(CN2CC3OCC(COc4ccncc4)C3C2)s1,test_scaffolds
Cn1cccc1C(=O)N1CCC2(CC1)CC(c1ccccc1)CO2,test_scaffolds
Cc1ccc(C(=O)N2CCC3(CC2)CC(c2cnn(C)c2)CO3)cn1,test_scaffolds
COC1COC2(CCN(C(=O)CC3CCCC3)CC2)C1,test_scaffolds
COC1COC2(CCN(C(=O)Cc3cccnc3)CC2)C1,test_scaffolds
CNC(=O)COC1COC2(CCN(c3cnccn3)CC2)C1,test_scaffolds
COCCNc1ccnc(C2COCCN2Cc2scnc2C)n1,test_scaffolds
CN(C)C(=O)COC1COC2(CCN(c3cnccn3)CC2)C1,test_scaffolds
COc1ccc(CC(=O)N2CCC(OCC3CC3)C3OCCC32)cc1,test_scaffolds
O=C(c1cccs1)N1CCC2(CC1)CC(Oc1cccnc1)CO2,test_scaffolds
COc1cc2c(cc1OC)CC(=O)N(CC(=O)NCC(C)C)C=C2,test_scaffolds
C=CCNC(=O)CN1C=Cc2cc(OC)c(OC)cc2CC1=O,test_scaffolds
CC(C)c1c2cn[nH]c2nc2c1oc1cc(O)ccc12,test_scaffolds
CCc1nc(C)sc1C(=O)N1CC2CC(C1)c1cccc(=O)n1C2,test_scaffolds
CCCCNC(=O)CN1C=Cc2cc(OC)c(OC)cc2CC1=O,test_scaffolds
O=C(C1CCOC1)N1CCC2(CC1)CC(Oc1ccccc1)CO2,test_scaffolds
COc1ccc2cc(NC(=O)c3cc(=O)c(OC)co3)cnc2c1,test_scaffolds
CCC1COC2(CCCN(C(=O)Cc3cccnc3)C2)C1,test_scaffolds
COc1cc2c(cc1OC)CC(=O)N(CC(=O)NC(C)C)C=C2,test_scaffolds
COCCC1COC2(CCCN(C(=O)c3cccs3)C2)C1,test_scaffolds
COCCC1COC2(CCCN(C(=O)Cc3cccnc3)C2)C1,test_scaffolds
CNC(=O)COC1COC2(CCCN(c3ccc(C#N)cc3)C2)C1,test_scaffolds
CNC(=O)COC1COC2(CCCN(C(=O)c3cccs3)C2)C1,test_scaffolds
CC(C)Cc1c2cn[nH]c2nc2c1oc1cc(O)ccc12,test_scaffolds
O=C(c1cnccn1)N1CCCC2(CC(Oc3cccnc3)CO2)C1,test_scaffolds
Cc1ccc(CN2CCCC3(CC(Oc4ncccn4)CO3)C2)s1,test_scaffolds
Cc1cc(C(=O)N2CCCC3(CC(Oc4ncccn4)CO3)C2)[nH]n1,test_scaffolds
Cn1cccc1C(=O)N1CCCC2(CC(Nc3cccnc3)CO2)C1,test_scaffolds
CC(C)Cn1nnc2ccc(NC(=O)c3cccnc3)cc2c1=O,test_scaffolds
Cc1nn(C)c(C)c1NC(=O)c1cc(-c2cccnc2)n[nH]1,test_scaffolds
CN(CCO)C(=O)CN1C(=O)c2ccccc2Sc2ncccc21,test_scaffolds
Cc1nc(C(C)C)c(C(=O)Nc2ccc3c(c2)ncn3C)s1,test_scaffolds
c1cnc(N2CCCC3(CC(n4cnnc4)CO3)C2)cn1,test_scaffolds
C=CCOC1COC2(CCCN(C(=O)c3ccno3)C2)C1,test_scaffolds
O=C(c1ccno1)N1CCCC2(CC(Oc3cccnc3)CO2)C1,test_scaffolds
CC(NC(=O)Cc1ccc2c(c1)OCC2)c1nc2ccccc2n1C,test_scaffolds
Cn1nnc(-c2ccc(OCC(=O)Nc3cccc4[nH]ccc34)cc2)n1,test_scaffolds
Cn1cnc(S(=O)(=O)N2CCCC3(CCNC3=O)C2)c1,test_scaffolds
Cc1csc(NC(=O)c2ccc(-c3nnn(C(C)C)n3)cc2)n1,test_scaffolds
CN1CCC2(CCCN(C(=O)c3ccnn3C)C2)C1=O,test_scaffolds
O=C(CC1Oc2ccccc2NC1=O)NCc1c(F)cccc1F,test_scaffolds
COCCN1CCC2(CCCN(C(=O)N3CCCC3)C2)C1=O,test_scaffolds
COCCN1CCC2(CCCN(C(=O)c3ccnn3C)C2)C1=O,test_scaffolds
COCc1nnc(NC(=O)c2n[nH]c3c2COc2ccccc2-3)s1,test_scaffolds
C=CCN1CCC2(CCCN(S(=O)(=O)c3cn(C)cn3)C2)C1=O,test_scaffolds
C=CCN1CCC2(CCCN(C(=O)N3CCCC3)C2)C1=O,test_scaffolds
C=CCN1CCC2(CCCN(C(=O)c3ccnn3C)C2)C1=O,test_scaffolds
C=CCN1CCC2(CCCN(C(=O)c3ccsc3)C2)C1=O,test_scaffolds
CC(C)NC(=O)CN1C(=O)c2ccccc2Sc2ncccc21,test_scaffolds
CS(=O)(=O)N1CCCC2(CCN(Cc3cccnc3)C2=O)C1,test_scaffolds
CC(C)n1nnc(-c2ccc(C(=O)Nc3nccs3)cc2)n1,test_scaffolds
CCS(=O)(=O)N1CCCC2(CCN(Cc3cccnc3)C2=O)C1,test_scaffolds
O=C(NC1CC1)N1CCCC2(CCN(Cc3ccncc3)C2=O)C1,test_scaffolds
O=C(C1CCOC1)N1CCCC2(CCN(Cc3ccncc3)C2=O)C1,test_scaffolds
O=C(c1ccc[nH]1)N1CCCC2(CCN(c3cncnc3)C2=O)C1,test_scaffolds
CS(=O)(=O)N1CCCC2(CCN(c3ccsc3)C2=O)C1,test_scaffolds
Cn1cc(N2CCC3(CCCN(C(=O)c4ccncc4)C3)C2=O)cn1,test_scaffolds
O=C(CCO)N1CCCC2(CCN(Cc3cccnc3)C2=O)C1,test_scaffolds
O=C(CO)N1CCCC2(CCN(c3ccsc3)C2=O)C1,test_scaffolds
Cn1ccc(C(=O)N2CCC3(CC2)CC(N2CCOCC2)CO3)n1,test_scaffolds
Cc1cnc(N2CCCC3(COC(C(=O)NCC4CC4)C3)C2)nc1,test_scaffolds
Cc1cnc(N2CCC3(CC2)CC(C(=O)NCC2CC2)CO3)nc1,test_scaffolds
O=C(NCC1CC1)C1COC2(CCN(C(=O)c3ccno3)CC2)C1,test_scaffolds
O=C(C1CCC2(CCN(c3nncs3)CC2)CO1)N1CCCC1,test_scaffolds
CCN1CCOCC12CCN(C(=O)Cc1cccs1)CC2,test_scaffolds
COCCN1CCOCC12CCN(C(=O)Cc1cccs1)CC2,test_scaffolds
O=C(Cc1ccsc1)N1CCC2(CC1)COCCN2CC1CC1,test_scaffolds
COc1cc(N2CCC3(CC2)COCCN3C)ncn1,test_scaffolds
O=C(c1cnccn1)N1CCC2(CC1)COCCN2CC1CC1,test_scaffolds
COc1cc(N2CCC3(CC2)COCCN3S(C)(=O)=O)ncn1,test_scaffolds
O=C(c1cnccn1)N1CCOC2(CCCN(c3cccnc3)C2)C1,test_scaffolds
Fc1cccnc1N1CCCC2(CN(Cc3cccnc3)CCO2)C1,test_scaffolds
N#Cc1cccc(N2CCCC3(CN(Cc4cccnc4)CCO3)C2)n1,test_scaffolds
CCc1cnc(N2CCOC3(CCCN(c4ncccn4)C3)C2)nc1,test_scaffolds
Cc1ccc(CN2CCOC3(CCCN(c4cnccn4)C3)C2)s1,test_scaffolds
c1csc(CN2CCOC3(CCCN(c4cnccn4)C3)C2)c1,test_scaffolds
Cn1cc(CN2CCOC3(CCCN(c4ncc(F)cn4)C3)C2)cn1,test_scaffolds
O=C(c1ccncc1)N1CCOC2(CCCN(c3nncs3)C2)C1,test_scaffolds
Cc1nc(CN2CCCC3(C2)CN(c2ccccc2)CCO3)cs1,test_scaffolds
O=C(Nc1cccnc1)C1CC12CCN(C(=O)CC1CCCC1)C2,test_scaffolds
Cc1ccc(C(=O)N2CCC3(CC3C(=O)NCc3cccnc3)C2)cc1,test_scaffolds
O=C(NCc1cccnc1)C1CC12CCN(C(=O)c1ccccc1)C2,test_scaffolds
Cc1ccccc1C(=O)N1CCC2(CC2C(=O)NCc2cccnc2)C1,test_scaffolds
Cc1cccc(C(=O)N2CCC3(CC3C(=O)NCc3cccnc3)C2)c1,test_scaffolds
O=C(NCc1cccnc1)C1CC12CCN(C(=O)N1CCCC1)C2,test_scaffolds
Cc1ccc(C(=O)N2CCC3(CC3C(=O)NCc3ccco3)C2)cc1,test_scaffolds
O=C(NCc1ccco1)C1CC12CCN(C(=O)c1ccccc1)C2,test_scaffolds
Cc1ccccc1C(=O)N1CCC2(CC2C(=O)NCc2ccco2)C1,test_scaffolds
Cc1cccc(C(=O)N2CCC3(CC3C(=O)NCc3ccco3)C2)c1,test_scaffolds
CCC(=O)N1CCC2(CC2C(=O)Nc2cccc(F)c2)C1,test_scaffolds
CC(C)CC(=O)N1CCC2(CC2C(=O)Nc2cccc(F)c2)C1,test_scaffolds
CN(C)C(=O)N1CCC2(CC2C(=O)Nc2cccc(F)c2)C1,test_scaffolds
CC(C)NC(=O)N1CCC2(CC2C(=O)Nc2cccc(F)c2)C1,test_scaffolds
CN(Cc1ccccn1)C(=O)C1CC12CCN(C(=O)c1ccccc1)C2,test_scaffolds
O=C(NCc1ccncc1)C1CC12CCN(C(=O)NC1CCCC1)C2,test_scaffolds
CN(C)C(=O)C1CC12CCN(C(=O)c1ccno1)CC2,test_scaffolds
Cc1cnc(C(=O)N2CCC3(CC2)CC(OCC2CC2)C3)cn1,test_scaffolds
CNC(=O)C1CCC2(CCN(C(=O)c3ccno3)CC2)C1,test_scaffolds
CC(C)NC(=O)C1CCC2(CCN(C(=O)c3ccno3)CC2)C1,test_scaffolds
O=C(C1CCCC1)N1CCC2(CCCN2c2ncccn2)CC1,test_scaffolds
CC(C)CN1C(=O)CCC12CCN(C(=O)c1ccnnc1)CC2,test_scaffolds
COCCN1C(=O)CCC12CCN(C(=O)c1ccoc1C)CC2,test_scaffolds
COCCN1C(=O)CCC12CCN(C(=O)NC1CC1)CC2,test_scaffolds
COCCN1C(=O)CCC12CCN(c1cccnc1)CC2,test_scaffolds
COCCN1C(=O)CCC12CCN(C(=O)CC1CC1)CC2,test_scaffolds
C=CCN1C(=O)CCC12CCN(C(=O)NC1CC1)CC2,test_scaffolds
O=C1CCC2(CCN(S(=O)(=O)C3CC3)CC2)N1Cc1cccnc1,test_scaffolds
O=C(C1CCCO1)N1CCC2(CCC(=O)N2Cc2ccncc2)CC1,test_scaffolds
O=C(C1CCC1)N1CCCC2(CC(CN3CCOCC3)CO2)C1,test_scaffolds
CCN1C(=O)CCC12CCC(NC(=O)c1ccncc1F)CC2,test_scaffolds
CCN1C(=O)CCC12CCC(NC(=O)c1c(C)noc1C)CC2,test_scaffolds
Cc1noc(C)c1C(=O)NC1CCC2(CCC(=O)N2CC(C)C)CC1,test_scaffolds
COCCN1C(=O)CCC12CCC(NC(=O)c1ccncc1F)CC2,test_scaffolds
COCCN1C(=O)CCC12CCC(NC(=O)c1c(C)noc1C)CC2,test_scaffolds
C=CCN1C(=O)CCC12CCC(NC(=O)c1ccncc1)CC2,test_scaffolds
C=CCN1C(=O)CCC12CCC(NC(=O)c1ccncc1F)CC2,test_scaffolds
C=CCN1C(=O)CCC12CCC(NC(=O)c1c(C)noc1C)CC2,test_scaffolds
O=C(NC1CCC2(CCC(=O)N2CC2CC2)CC1)c1ccc[nH]1,test_scaffolds
Cn1cccc1C(=O)N1CCC2(CCN2c2ncccn2)C1,test_scaffolds
Cc1ccc(N2CCCC3(COCCN(c4ncccn4)C3)C2)nn1,test_scaffolds
CN(C)C(=O)N1CCCC2(COCCN(c3cccnc3)C2)C1,test_scaffolds
CS(=O)(=O)N1CCCC2(COCCN(c3cccnc3)C2)C1,test_scaffolds
CCS(=O)(=O)N1CCCC2(COCCN(c3cccnc3)C2)C1,test_scaffolds
CC(C)NC(=O)N1CCCC2(COCCN(c3cccnc3)C2)C1,test_scaffolds
C=CCN1CCOCC2(C1)CN(Cc1ccoc1)CCO2,test_scaffolds
c1cncc(N2CCOCC3(CN(Cc4ccsc4)CCO3)C2)c1,test_scaffolds
CS(=O)(=O)N1CCOCC2(CN(Cc3ccoc3)CCO2)C1,test_scaffolds
CC(=O)N1CCOCC2(CN(Cc3ccoc3)CCO2)C1,test_scaffolds
CC(=O)N1CCOCC2(C1)CN(C(=O)c1cnoc1C)CCO2,test_scaffolds
O=C1CCCC2(CCCN(C(=O)c3csnn3)C2)N1,test_scaffolds
O=C1CCCC2(CCCN(C(=O)c3ccc[nH]3)C2)N1,test_scaffolds
Cc1cc(C(=O)N2CCCC3(CCCC(=O)N3C)C2)no1,test_scaffolds
CN1C(=O)CCCC12CCCN(C(=O)c1cccn1C)C2,test_scaffolds
CCN1C(=O)CCCC12CCCN(C(=O)c1cccn1C)C2,test_scaffolds
CCN1C(=O)CCCC12CCCN(C(=O)Cc1cccs1)C2,test_scaffolds
COCCN1C(=O)CCCC12CCCN(C(=O)c1ccc[nH]1)C2,test_scaffolds
C=CCN1C(=O)CCCC12CCCN(C(=O)c1cccn1C)C2,test_scaffolds
C=CCN1C(=O)CCCC12CCCN(C(=O)c1csnn1)C2,test_scaffolds
CN1CCN(C)C2(CCN(Cc3cccs3)CC2)C1=O,test_scaffolds
CC(C)N1CCN(C)C2(CCN(Cc3cccs3)CC2)C1=O,test_scaffolds
C=CCN1CCN(C)C2(CCN(Cc3cccs3)CC2)C1=O,test_scaffolds
CN1CCN(CCO)C(=O)C12CCN(Cc1cccs1)CC2,test_scaffolds
Cc1ccc(CN2CCC3(CC2)C(=O)N(CCO)CCN3C)s1,test_scaffolds
CC(C)CN1CCNC(=O)C12CCN(Cc1cccs1)CC2,test_scaffolds
CCOC(=O)CN1CCC2(CC1)C(=O)NCCN2Cc1ccccc1,test_scaffolds
CN1CC(=O)N(c2cccc(F)c2)CC12CCN(C(=O)CC1CC1)C2,test_scaffolds
O=C(Cc1ccc2c(c1)OCC2)NCc1nc2ccccc2[nH]1,test_scaffolds
O=C(Nc1ccc2cc[nH]c2c1)c1n[nH]c2c1CCCCC2,test_scaffolds
Cc1nnc(NC(=O)c2n[nH]c3c2COc2ccccc2-3)s1,test_scaffolds
O=C(NCCc1nc2ccccc2[nH]1)c1cc(-c2ccncc2)n[nH]1,test_scaffolds
Cn1nc(-c2cccs2)cc1C(=O)Nc1ccc(C(N)=O)cc1,test_scaffolds
COc1ccc(N2CCCC(C(=O)NCc3ccncc3)C2)nn1,test_scaffolds
CC(C)CNC(=O)CN1C(=O)c2ccccc2Sc2ncccc21,test_scaffolds
COCCn1nnc2ccc(NC(=O)c3cccnc3)cc2c1=O,test_scaffolds
O=C(CN1C(=O)c2ccccc2Sc2ncccc21)NCCO,test_scaffolds
CC(=O)Nc1ccc2c(c1)C(=O)N(C)c1cccnc1S2,test_scaffolds
COc1ccc(C(=O)N2CCC(c3nc4ccccc4n3C)CC2)cc1,test_scaffolds
CC(C)n1nnc(-c2ccc(C(=O)NCCc3ccccc3)cc2)n1,test_scaffolds
COCCNC(=O)CN1C(=O)c2ccccc2Sc2ncccc21,test_scaffolds
Cn1cnc2ccc(NC(=O)c3nn(C)c4ccccc34)cc2c1=O,test_scaffolds
O=C(Nc1nc[nH]n1)c1cn(-c2ccccc2)c(=O)c2ccccc12,test_scaffolds
COCCn1nnc2ccc(NC(=O)C3CCCCC3)cc2c1=O,test_scaffolds
CC(C)c1nnc(NC(=O)c2n[nH]c3c2COc2ccccc2-3)s1,test_scaffolds
O=C(CCc1nnc2ccccn2c1=O)NCCc1ccc(O)cc1,test_scaffolds
COCCn1nnc2ccc(NC(=O)c3ccco3)cc2c1=O,test_scaffolds
Cc1nn(C)c(C)c1Cc1nn2c(-c3ccco3)nnc2s1,test_scaffolds
Cc1nc(C(C)C)c(C(=O)Nc2ccc3[nH]ccc3c2)s1,test_scaffolds
CC(C)n1nnc2ccc(NC(=O)c3cccnc3)cc2c1=O,test_scaffolds
O=C(Nc1nncs1)c1n[nH]c2c1COc1ccccc1-2,test_scaffolds
O=C(Nc1cccnc1SCc1ccccn1)C1CCCO1,test_scaffolds
CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)c1cccnc1S2,test_scaffolds
Cn1nnc(-c2ccc(OCC(=O)NC3CCCCCC3)cc2)n1,test_scaffolds
COC(=O)CC1CCN(C(=O)CCCc2nnc3ccccn23)CC1,test_scaffolds
CC(C)n1nnc(-c2ccc(C(=O)NCC3CCCO3)cc2)n1,test_scaffolds
O=C(NCc1ccncc1)c1n[nH]c2c1CCCCC2,test_scaffolds
O=C(CN1C(=O)c2ccccc2Sc2ncccc21)NCCCO,test_scaffolds
CC(C)Cn1nnc2ccc(NC(=O)c3ccco3)cc2c1=O,test_scaffolds
CCOC(=O)C1=C(N)N(c2ccc(C)c(C)c2)C(=O)C1,test_scaffolds
O=C(NC1CC1)C1COC(=O)N1Cc1ccncc1,test_scaffolds
NC(=O)c1ccc2c(c1)C(O)c1ccccc1CS2,test_scaffolds
N#Cc1ccc(CN2C(=O)OCC2C(=O)NCCc2ccccc2)cc1,test_scaffolds
O=C(NCCc1ccccc1)C1COC(=O)N1Cc1ccc(F)cc1,test_scaffolds
O=C(NCCc1ccccc1)C1COC(=O)N1Cc1ccc(O)cc1,test_scaffolds
c1cc2c(cc1Cn1cc(CN3CCOCC3)nn1)OCO2,test_scaffolds
Cc1cc(C)c(C#N)c(OCC(=O)N2CCCCC2)n1,test_scaffolds
O=C(NCCn1cccn1)C1COC(=O)N1CC1CCOC1,test_scaffolds
COc1ccc2c(c1)CC(=O)c1ccccc1S2,test_scaffolds
O=C(NCCc1cccnc1)C1COC(=O)N1CC1CCCCC1,test_scaffolds
CN1CC(=O)N(c2ccsc2)CC12CCN(S(C)(=O)=O)C2,test_scaffolds
CCS(=O)(=O)N1CCC2(CN(c3ccsc3)C(=O)CN2C)C1,test_scaffolds
CC(C)NC(=O)N1CCC2(C1)CN(c1ccsc1)C(=O)CN2C,test_scaffolds
CN1CC(=O)N(c2ccccc2)CC12CCN(C(=O)CC1CC1)C2,test_scaffolds
CC(C)C(=O)N1CCC2(C1)CN(c1ccsc1)C(=O)CN2C,test_scaffolds
CCC(=O)N1CCC2(C1)CN(c1ccsc1)C(=O)CN2C,test_scaffolds
CC(C)CC(=O)N1CCC2(C1)CN(c1ccsc1)C(=O)CN2C,test_scaffolds
CCC(CC)C(=O)N1CCC2(C1)CN(c1ccsc1)C(=O)CN2C,test_scaffolds
CN(C)C(=O)N1CCC2(C1)CN(c1ccsc1)C(=O)CN2C,test_scaffolds
CCN1CC(=O)NCC12CCN(C(=O)Nc1ccccc1)C2,test_scaffolds
Cc1ccc(C(=O)N2CCC3(CNC(=O)CN3CC3CC3)C2)cn1,test_scaffolds
CC(=O)N1CC(=O)NCC12CCN(C(=O)c1ccc(C)nc1)C2,test_scaffolds
CN(C)C(=O)N1CC(=O)NCC12CCN(C(=O)Nc1ccccc1)C2,test_scaffolds
Cc1cnc(N2CCC3(CC2)CC3CNC(=O)N(C)C)nc1,test_scaffolds
CN(C)C(=O)NCC1CC12CCN(C(=O)c1ccno1)CC2,test_scaffolds
CS(=O)(=O)NCC1CC12CCN(c1ncccn1)CC2,test_scaffolds
CS(=O)(=O)NCC1CC12CCN(C(=O)c1ccno1)CC2,test_scaffolds
O=C(c1ccnnc1)N1CCC2(CC(=O)N(c3ccccc3)C2)C1,test_scaffolds
O=C(C1CC=CC1)N1CCC2(CC(=O)N(c3ccccc3)C2)C1,test_scaffolds
Cc1ccc(N2CC3(CCN(C(=O)c4ccnnc4)C3)CC2=O)cc1,test_scaffolds
O=C(c1ccnnc1)N1CCC2(CC(=O)N(c3cccc(F)c3)C2)C1,test_scaffolds
O=C(C1CC=CC1)N1CCC2(CC(=O)N(c3ccc(F)cc3)C2)C1,test_scaffolds
N#Cc1ccc(N2CC3(CCN(C(=O)C4CC=CC4)C3)CC2=O)cc1,test_scaffolds
N#Cc1cccc(N2CC3(CCN(C(=O)c4ccnnc4)C3)CC2=O)c1,test_scaffolds
COc1cccc(N2CC3(CCN(C(=O)C4CC=CC4)C3)CC2=O)c1,test_scaffolds
COc1ccc(N2CC3(CCN(C(=O)C4CC=CC4)C3)CC2=O)cc1,test_scaffolds
O=C(C1CC=CC1)N1CCC2(CC(=O)N(c3ccc(F)c(F)c3)C2)C1,test_scaffolds
O=C1CC2(CCN(c3ncc(F)cn3)C2)CN1c1cccnc1,test_scaffolds
Cc1cnc(N2CCC3(CC(=O)N(c4cccnc4)C3)C2)nc1,test_scaffolds
CCc1cnc(N2CCC3(CC(=O)N(c4cccnc4)C3)C2)nc1,test_scaffolds
O=C(C1CC1)N1CCC2(CC(=O)N(c3cccnc3)C2)C1,test_scaffolds
O=C(c1cccnc1)N1CCC2(CC(=O)N(c3ccccn3)C2)C1,test_scaffolds
O=C(c1cnccn1)N1CCC2(CC(=O)N(c3ccccn3)C2)C1,test_scaffolds
O=C(Cc1ccccc1)N1CCC2(CC(=O)N(c3ccsc3)C2)C1,test_scaffolds
O=C(C1CCCC1)N1CCC2(CC(=O)N(c3ccsc3)C2)C1,test_scaffolds
O=C(c1ccncc1)N1CCC2(CC(=O)N(c3ccsc3)C2)C1,test_scaffolds
CCS(=O)(=O)N1CCC2(CC(=O)N(c3cnn(C)c3)C2)C1,test_scaffolds
CCCS(=O)(=O)N1CCC2(CC(=O)N(c3cnn(C)c3)C2)C1,test_scaffolds
Cc1ccc(N2CC3(CCN(C(=O)C4CC4)C3)CC2=O)s1,test_scaffolds
Cc1nc(CN2CC3(CCN(c4cnccn4)C3)CC2=O)cs1,test_scaffolds
Cn1cc(N2CC3(CCN(C(=O)CO)C3)CC2=O)cn1,test_scaffolds
O=C(c1ccc[nH]1)N1CCC2(CC1)CCN2c1ncccn1,test_scaffolds
O=C(NCC1CC1)C1CCC2(CN(c3nncs3)C2)O1,test_scaffolds
CCC(C)N(C)C(=O)C1CCC2(CN(C(=O)c3ccco3)C2)O1,test_scaffolds
O=C(NC1CCC1)C1CCC2(CN(C(=O)c3ccno3)C2)O1,test_scaffolds
O=C(Nc1cccc(F)c1)C1CCC2(CN(c3nncs3)C2)O1,test_scaffolds
FC1(F)CCN(Cc2ccccn2)CC12CCN(c1cccnc1)C2,test_scaffolds
O=C(C1CC1)N1CCC(F)(F)C2(CCN(c3ncccc3F)C2)C1,test_scaffolds
FC1(F)CCN(CC2CC2)CC12CCN(c1ncccn1)C2,test_scaffolds
FC1(F)CCN(Cc2cccnc2)CC12CCN(c1cnccn1)C2,test_scaffolds
O=C(C1CC1)N1CCC(F)(F)C2(CCN(c3cnccn3)C2)C1,test_scaffolds
O=C(c1c[nH]cn1)N1CCC(F)(F)C2(CCN(c3cnccn3)C2)C1,test_scaffolds
CS(=O)(=O)N1CCCCC12CCN(C(=O)c1ccsc1)CC2,test_scaffolds
O=C(CO)N1CCC2(CC1)COCCN(c1cccnc1)C2,test_scaffolds
O=C(N1CCCC1)N1CCC2(CC1)COCCN(c1ncccn1)C2,test_scaffolds
O=C(c1cc[nH]n1)N1CCC2(CC1)COCCN(c1nccs1)C2,test_scaffolds
CS(=O)(=O)N1CCOCC2(CN(c3ccsc3)C(=O)CO2)C1,test_scaffolds
C1=CC2(CCC1N1CCOCC1)CCN(c1ncccn1)CC2,test_scaffolds
CCOCC1CC2(COCCN2S(=O)(=O)c2ccccc2)CO1,test_scaffolds
Cc1ccc(C(=O)N2CC(C(=O)NC(C)C)C3(CCOCC3)C2)cc1,test_scaffolds
CC(C)NC(=O)C1CN(C(=O)c2ccc(F)cc2)CC12CCOCC2,test_scaffolds
Cc1ccoc1C(=O)N1CC(C(=O)NC(C)C)C2(CCOCC2)C1,test_scaffolds
CC(C)NC(=O)C1CN(C(=O)c2ccccc2)CC12CCOCC2,test_scaffolds
Cc1ccc(C(=O)N2CC(C(=O)NC(C)C)C3(CCOCC3)C2)o1,test_scaffolds
Cc1ccccc1C(=O)N1CC(C(=O)NC(C)C)C2(CCOCC2)C1,test_scaffolds
Cc1cccc(C(=O)N2CC(C(=O)NC(C)C)C3(CCOCC3)C2)c1,test_scaffolds
Cc1ccoc1C(=O)N1CC(C(=O)NCC2CC2)C2(CCOCC2)C1,test_scaffolds
Cc1ccc(C(=O)N2CC(C(=O)NCC3CC3)C3(CCOCC3)C2)o1,test_scaffolds
O=C1COC2(CN1)COCCN(c1ncccn1)C2,test_scaffolds
CN1CC2(COCCN(c3ncccn3)C2)OCC1=O,test_scaffolds
CN1CC2(COCCN(C(=O)c3ccco3)C2)OCC1=O,test_scaffolds
CCN1CC2(COCCN(c3ncccn3)C2)OCC1=O,test_scaffolds
CCN1CC2(COCCN(C(=O)c3ccco3)C2)OCC1=O,test_scaffolds
N#CCC(=O)N1CCC2(CC1)CC(C(=O)N1CC=CC1)c1ccccc12,test_scaffolds
CC(=O)N1CCC2(CCc3ccc(-c4ccncc4)cc32)CC1,test_scaffolds
CS(=O)(=O)N1CCC2(CCc3ccc(-c4ccncc4)cc32)CC1,test_scaffolds
CN(C)C(=O)N1CCC2(CCc3ccc(-c4ccncc4)cc32)CC1,test_scaffolds
CC(=O)NCC(=O)N1CCC2(CCC(C)c3ccccc32)CC1,test_scaffolds
CC1CCC2(CCN(C(=O)CC#N)CC2)c2ccccc21,test_scaffolds
CC(=O)N1CCC2(CC1)CC(NC(=O)CC(C)C)c1ccccc1O2,test_scaffolds
CCC(=O)N1CCC2(CC1)CC(CC(=O)N(C)C)c1ccccc1O2,test_scaffolds
CCC(=O)N1CCC2(CC1)CC(CC(=O)NC)c1ccccc1O2,test_scaffolds
CC(=O)N1CCC2(CC1)CC(CC(=O)NC(C)C)c1ccccc1O2,test_scaffolds
CN1C(=O)C2(CC2C(=O)Nc2cccnc2)c2ccccc21,test_scaffolds
Cc1ccc(NC(=O)C2CC23C(=O)N(C)c2ccccc23)cn1,test_scaffolds
O=C(NCc1ccco1)C1CC12C(=O)N(CC1CC1)c1ccccc12,test_scaffolds
CC(C)NC(=O)N1CCC2(CC1)OCCN(CCO)c1ccccc12,test_scaffolds
CN(C)c1ncc2c(n1)C1(CCN(C(=O)C3CC3)C1)COC2,test_scaffolds
c1cnc(N2CCC3(COCc4cnc(-c5cccnc5)nc43)C2)nc1,test_scaffolds
c1ccc(-c2ncc3c(n2)C2(CCN(c4ncccn4)C2)COC3)cc1,test_scaffolds
Cc1nc(N(C)C)nc2c1COCC21CCN(C(=O)C2CC2)C1,test_scaffolds
N#Cc1ccc(N2CC3CN(CC4CC4)C(=O)C3C2)nc1,test_scaffolds
O=C(NC1CC1)N1CC2CN(CC3CC3)C(=O)C2C1,test_scaffolds
O=C(C1CC=CC1)N1CC2CN(Cc3ccncc3)C(=O)C2C1,test_scaffolds
Cc1cnc(C(=O)N2CC3CN(c4ccccc4)C(=O)C3C2)cn1,test_scaffolds
O=C(CC1CC1)N1CC2CN(c3ccccc3)C(=O)C2C1,test_scaffolds
Cn1cccc1C(=O)N1CC2CN(c3cccnc3)C(=O)C2C1,test_scaffolds
O=C1C2CN(c3cccnc3)CC2CN1c1cncnc1,test_scaffolds
O=C(c1ccsc1)N1CC2CN(c3cncnc3)C(=O)C2C1,test_scaffolds
COCC(=O)N1CC2CN(c3cnn(C)c3)C(=O)C2C1,test_scaffolds
Cn1cc(N2CC3CN(C(=O)c4cccn4C)CC3C2=O)cn1,test_scaffolds
COCCC(=O)N1CC2CN(c3cnn(C)c3)C(=O)C2C1,test_scaffolds
Cn1cc(N2CC3CN(C(=O)c4ccc[nH]4)CC3C2=O)cn1,test_scaffolds
Cc1cccc(CN2CC3CN(S(=O)(=O)C4CC4)CC3C2=O)c1,test_scaffolds
Cc1cccc(CN2CC3CN(C(=O)c4conc4C)CC3C2=O)c1,test_scaffolds
Cc1cccc(CN2CC3CN(c4ncccn4)CC3C2=O)n1,test_scaffolds
Cc1cnc(N2CC3CN(Cc4cccc(C)n4)C(=O)C3C2)nc1,test_scaffolds
Cn1cc(N2CC3CN(C(=O)CCO)CC3C2=O)cn1,test_scaffolds
O=C1CC2C(CCN2C(=O)NCc2cccc(F)c2)N1,test_scaffolds
CC(C)N1C(=O)CC2C1CCN2C(=O)c1ccco1,test_scaffolds
COCCN1C(=O)CC2C1CCN2C(=O)NCc1cccc(F)c1,test_scaffolds
COCCN1C(=O)CC2C1CCN2C(=O)c1ccco1,test_scaffolds
O=C1CC2C(CCN2C(=O)c2ccnnc2)N1CC1CC1,test_scaffolds
Cc1cnc(N2CCC3C2CC(=O)N3CC2CC2)nc1,test_scaffolds
O=C1CC2C(CCN2C(=O)c2ccco2)N1Cc1cccnc1,test_scaffolds
Cc1nc(CN2CCC3C2CC(=O)N3c2cccnc2)cs1,test_scaffolds
CN1C(=O)CC2C1CCN2C(=O)c1cscn1,test_scaffolds
CN(C)C(=O)CN1C(=O)CC2C1CCN2C(=O)c1cscn1,test_scaffolds
O=C(c1ccsc1)N1CC2CCN(C(=O)c3cccc(F)c3)C2C1,test_scaffolds
O=C(C1CCC1)N1CC2CCN(c3cccnc3)CC2C1,test_scaffolds
O=C(C1CCCC1)N1CC2CCN(c3cccnc3)CC2C1,test_scaffolds
O=C(c1ccco1)N1CC2CCN(c3ncccn3)CC2C1,test_scaffolds
CN(C)S(=O)(=O)N1CCC2CN(c3nncs3)CC2C1,test_scaffolds
Cc1cnc(N2CC3OCC(=O)N(CC(C)C)C3C2)nc1,test_scaffolds
C=CCN1C(=O)COC2CN(C(=O)c3cscn3)CC21,test_scaffolds
C=CCN1C(=O)COC2CN(C(=O)c3ccnnc3)CC21,test_scaffolds
C=CCN1C(=O)COC2CN(C(=O)CCc3ccccc3)CC21,test_scaffolds
Cn1cnc(S(=O)(=O)N2CC3OCC(=O)N(CC4CC4)C3C2)c1,test_scaffolds
Cc1cc(C(=O)N2CC3OCC(=O)N(CC4CC4)C3C2)no1,test_scaffolds
Cc1ccc(CN2CC3OCC(=O)N(Cc4ccncc4)C3C2)s1,test_scaffolds
O=C(C1CCOCC1)N1CC2OCC(=O)N(Cc3ccncc3)C2C1,test_scaffolds
CC(C)CN1C(=O)COC2CN(C(=O)c3ccnnc3)CC21,test_scaffolds
O=C(C1CCCO1)N1CC2OCC(=O)N(Cc3cccc(F)c3)C2C1,test_scaffolds
CN1CCOC2CN(C(=O)c3ccsc3)CC21,test_scaffolds
CC(C)N1CCOC2CN(C(=O)c3ccsc3)CC21,test_scaffolds
COCCN1CCOC2CN(C(=O)c3ccsc3)CC21,test_scaffolds
O=C(Cc1ccsc1)N1CC2OCCN(CC3CC3)C2C1,test_scaffolds
O=C(c1cccs1)N1CC2OCCN(CC3CC3)C2C1,test_scaffolds
O=C(c1cnccn1)N1CC2OCCN(CC3CCCO3)C2C1,test_scaffolds
O=C(c1cccnc1)N1CC2OCCN(CC3CCCO3)C2C1,test_scaffolds
O=C(CC1CCCC1)N1CC2OCCN(CC3CCCO3)C2C1,test_scaffolds
COCCN1CC2OCCN(Cc3c(C)noc3C)C2C1,test_scaffolds
O=C(c1ccncc1)N1CC2OCCN(c3cccnc3)C2C1,test_scaffolds
O=C(Cc1cccs1)N1CC2OCCN(c3ncccn3)C2C1,test_scaffolds
c1cnc(N2CCOC3CN(Cc4csnn4)CC32)cn1,test_scaffolds
CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C(=O)C1,test_scaffolds
N#Cc1cccc(CN2C(=O)OCC2C(=O)NCCc2ccccc2)c1,test_scaffolds
O=C(NCCc1ccccc1)C1COC(=O)N1Cc1ccccc1,test_scaffolds
O=C(NCCc1ccccc1)C1COC(=O)N1Cc1cccc(O)c1,test_scaffolds
CCS(=O)(=O)c1nsc(NC(=O)CCCc2ccccc2)n1,test_scaffolds
O=C(c1ccc(F)cc1)N1CC2OCCN(c3cnccn3)C2C1,test_scaffolds
Cc1ccccc1C(=O)N1CC2OCCN(c3cnccn3)C2C1,test_scaffolds
O=C(c1cccc(O)c1)N1CC2OCCN(c3cnccn3)C2C1,test_scaffolds
Cc1noc(C)c1C(=O)N1CC2OCCN(C)C2C1,test_scaffolds
CN(C)C(=O)CN1CCOC2CN(c3ccc(C#N)cn3)CC21,test_scaffolds
CN(C)S(=O)(=O)N1CCOC2CN(c3cccc(F)c3)CC21,test_scaffolds
Cc1ccc(CN2CCOC3CN(CCc4ccccc4)CC32)o1,test_scaffolds
Cc1noc(C)c1CN1CCOC2CN(C(C)C)CC21,test_scaffolds
Cc1noc(C)c1CN1CCOC2CN(C(=O)CC3CC3)CC21,test_scaffolds
Cc1cnc(C(=O)N2CC3OCCN(c4ncc(F)cn4)C3C2)cn1,test_scaffolds
CN(C)c1nccc(N2CCOC3CN(Cc4ccsc4)CC32)n1,test_scaffolds
c1cnc(N2CC3OCCN(c4cnccn4)C3C2)nc1,test_scaffolds
O=C(c1cccnc1)N1CC2OCCN(c3cnccn3)C2C1,test_scaffolds
Cc1ccc(C(=O)N2CC3OCCN(c4cnccn4)C3C2)cn1,test_scaffolds
O=C(CC1C2CN(c3ncccn3)CC12)Nc1cccnc1,test_scaffolds
O=C(NC12CC1CN(C(=O)c1ccco1)C2)c1cccc(F)c1,test_scaffolds
O=C(NCC1CC1)C1CC2CN(C(=O)c3cccnc3)CC2C1,test_scaffolds
CCN1CCC2CN(C(=O)c3ccco3)CC2C1=O,test_scaffolds
CC(C)C(=O)N1CCC2CN(C(=O)c3ccco3)CCC21,test_scaffolds
O=C(CO)N1CCC2C(CCN2C(=O)c2cccc(F)c2)C1,test_scaffolds
COCCN1CCOC2CCN(C(=O)c3cccs3)CCC21,test_scaffolds
O=C(c1ccco1)N1CCC2OCCN(CC3CC3)C2CC1,test_scaffolds
Cn1ccnc1CN1CCC2OCCN(Cc3ccncc3)C2CC1,test_scaffolds
O=C(c1c[nH]cn1)N1CCC2OCCN(Cc3ccncc3)C2CC1,test_scaffolds
Cc1ccc(CN2CCC3OCCN(S(C)(=O)=O)C3CC2)s1,test_scaffolds
CS(=O)(=O)N1CCOC2CCN(C(=O)c3cccs3)CCC21,test_scaffolds
O=S(=O)(C1CC1)N1CCOC2CCN(c3cccnc3)CCC21,test_scaffolds
CC(=O)N1CCOC2CCN(C(=O)c3cccs3)CCC21,test_scaffolds
COC1CC2CN(C(=O)c3cnc(C)cn3)CCN2C1,test_scaffolds
O=C(c1ccccc1)N1CCOC2CN(c3cnccn3)CC2C1,test_scaffolds
Cc1ccc(N2CCOC3CN(C(=O)c4ccno4)CCC3C2)nn1,test_scaffolds
Cc1ccc(N2CCOC3CN(C(=O)CC4CC4)CCC3C2)nn1,test_scaffolds
Cc1ccc(N2CCOC3CN(C(=O)C4CCCO4)CCC3C2)nn1,test_scaffolds
CS(=O)(=O)N1CCOC2CN(C(=O)c3cscn3)CCC2C1,test_scaffolds
CC(=O)N1CCOC2CN(c3ncccn3)CCC2C1,test_scaffolds
CCc1cnc(N2CCC3CN(C(C)=O)CCOC3C2)nc1,test_scaffolds
CC(=O)N1CCOC2CN(C(=O)c3ccccc3)CCC2C1,test_scaffolds
O=C(CO)N1CCC2CN(C(=O)c3ccsc3)CCOC2C1,test_scaffolds
CS(=O)(=O)N1CCC2CN(C(=O)c3ccsc3)CCOC2C1,test_scaffolds
CCOCC1CCC2C1OCCN2Cc1cnn(C)c1,test_scaffolds
C=CCOCC1CCC2C1OCCN2C(=O)c1ccc[nH]1,test_scaffolds
c1cnc(OCC2CCC3C2OCCN3Cc2ccncc2)nc1,test_scaffolds
O=C(c1ccno1)N1CCOC2C(COc3ncccn3)CCC21,test_scaffolds
CS(=O)(=O)N1CCOC2C(COCc3cccnc3)CCC21,test_scaffolds
O=C(C1CCCO1)N1CCOC2C(COCc3cccnc3)CCC21,test_scaffolds
O=C(c1cc[nH]n1)N1CCOC2C(COCc3nccs3)CCC21,test_scaffolds
O=S(=O)(C1CC1)N1CCOC2C(CNc3ncccn3)CCC21,test_scaffolds
O=C(c1nc[nH]n1)N1CCOC2C(CNc3cccnc3)CCC21,test_scaffolds
c1cnc(N2CCOC3C(Cn4cccc4)CCC32)nc1,test_scaffolds
O=C(NCC1CCC2C1OCCN2c1ncccn1)c1ccco1,test_scaffolds
O=C(NCC1CCC2C1OCCN2Cc1ccco1)c1cnccn1,test_scaffolds
COCC1CC2OCCN(Cc3cnn(C)c3)C2C1,test_scaffolds
COCC1CC2OCCN(C(=O)c3sccc3C)C2C1,test_scaffolds
C=CCOCC1CC2OCCN(Cc3ccc(F)cc3)C2C1,test_scaffolds
C=CCOCC1CC2OCCN(Cc3ccc(OC)cc3)C2C1,test_scaffolds
C=CCOCC1CC2OCCN(C(=O)c3cccn3C)C2C1,test_scaffolds
c1coc(CN2CCOC3CC(COCC4CC4)CC32)c1,test_scaffolds
c1ccc(OCC2CC3OCCN(Cc4ccoc4)C3C2)nc1,test_scaffolds
Cc1occc1C(=O)N1CCOC2CC(COc3ccccn3)CC21,test_scaffolds
O=C(c1ccsc1)N1CCOC2CC(COc3ccccn3)CC21,test_scaffolds
O=C(COCC1CC2OCCN(Cc3ccco3)C2C1)N1CCCC1,test_scaffolds
CNC(=O)C12CCCN(c3ncccn3)C1CN(CCOC)C2,test_scaffolds
CNC(=O)C12CCCN(c3ncccn3)C1CN(C(=O)NC(C)C)C2,test_scaffolds
COCCN1CC2N(c3ncccn3)CCCC2(C(=O)N(C)C)C1,test_scaffolds
Cc1cccc(C(=O)N2CCOC3CC(C(=O)N4CCCC4)CC32)n1,test_scaffolds
Cn1cc(CN2CC3CC2CN(Cc2nccs2)C3)cn1,test_scaffolds
O=C(c1ccco1)N1CC2CC(C1)N(S(=O)(=O)C1CC1)C2,test_scaffolds
COCCN1C2CCC1CN(C(=O)c1cccc(C#N)c1)C2,test_scaffolds
O=C(c1ccco1)N1C2CCC1CN(c1ncccn1)C2,test_scaffolds
CS(=O)(=O)N1C2CCC1CN(c1ncccn1)C2,test_scaffolds
Cc1cccc(C(=O)N2CC3CCC(C2)N3S(C)(=O)=O)c1,test_scaffolds
C=CCOC1CC2COCC(C1)N2C(=O)c1cccc(C#N)c1,test_scaffolds
Fc1cccc(CN2C3COCC2CC(OCC2CC2)C3)c1,test_scaffolds
Cc1cccc(CN2C3COCC2CC(OCC2CC2)C3)c1,test_scaffolds
c1cncc(OC2CC3COCC(C2)N3Cc2nccs2)c1,test_scaffolds
CC(C)CN1C2COCC1CN(Cc1ccoc1)C2,test_scaffolds
CC(C)N1C2COCC1CN(Cc1ccoc1)C2,test_scaffolds
COCCN1C2COCC1CN(Cc1ccoc1)C2,test_scaffolds
N#Cc1cccc(C(=O)N2C3CCC2CN(Cc2cccnc2)C3)c1,test_scaffolds
Cc1ccccc1NC(=O)N1C2CCC1CN(Cc1cccnc1)C2,test_scaffolds
CCN1CC2CN(C(=O)NCc3ccccc3)CC(C1)O2,test_scaffolds
Cc1ccccc1NC(=O)N1CC2CN(CC3CC3)CC(C1)O2,test_scaffolds
CS(=O)(=O)N1CC2CN(C(=O)NCc3ccccc3)CC(C1)O2,test_scaffolds
Cc1ccccc1NC(=O)N1CC2CC1(C(=O)N1CCCC1)C2,test_scaffolds
O=C(NCc1ccco1)C12CC(CN1Cc1nccs1)C2,test_scaffolds
Cc1ccccc1C(=O)N1CC2CC(OCC3CC3)C1C2,test_scaffolds
CNC(=O)C1CC2CN(Cc3ccccc3)CC1O2,test_scaffolds
CNC(=O)C1CC2CN(Cc3ccc(C)cc3)CC1O2,test_scaffolds
CNC(=O)C1CC2CN(Cc3ccc(F)cc3)CC1O2,test_scaffolds
CNC(=O)C1CC2CN(Cc3ccc(OC)cc3)CC1O2,test_scaffolds
CNC(=O)C1CC2CN(Cc3cccc(C)c3)CC1O2,test_scaffolds
CNC(=O)C1CC2CN(Cc3ccccc3C)CC1O2,test_scaffolds
CNC(=O)C1CC2CN(Cc3ccccc3F)CC1O2,test_scaffolds
CNC(=O)C1CC2CN(Cc3cccc(OC)c3)CC1O2,test_scaffolds
CNC(=O)C1CC2CN(Cc3cccc(Cl)c3)CC1O2,test_scaffolds
CNC(=O)C1CC2CN(Cc3ccc(Cl)cc3)CC1O2,test_scaffolds
CN(C)C(=O)C1CC2CN(Cc3ccccc3)CC1O2,test_scaffolds
Cc1ccc(CN2CC3CC(C(=O)N(C)C)C(C2)O3)cc1,test_scaffolds
CN(C)C(=O)C1CC2CN(Cc3ccc(F)cc3)CC1O2,test_scaffolds
COc1ccc(CN2CC3CC(C(=O)N(C)C)C(C2)O3)cc1,test_scaffolds
Cc1cccc(CN2CC3CC(C(=O)N(C)C)C(C2)O3)c1,test_scaffolds
Cc1ccccc1CN1CC2CC(C(=O)N(C)C)C(C1)O2,test_scaffolds
CN(C)C(=O)C1CC2CN(Cc3ccccc3F)CC1O2,test_scaffolds
COc1cccc(CN2CC3CC(C(=O)N(C)C)C(C2)O3)c1,test_scaffolds
CN(C)C(=O)C1CC2CN(Cc3cccc(Cl)c3)CC1O2,test_scaffolds
CN(C)C(=O)C1CC2CN(Cc3ccc(Cl)cc3)CC1O2,test_scaffolds
CN(C)C(=O)C1CC2CN(C(=O)NC3CCCC3)CC1O2,test_scaffolds
CC(C)NC(=O)C1CC2CN(Cc3ccccc3)CC1O2,test_scaffolds
Cc1ccc(CN2CC3CC(C(=O)NC(C)C)C(C2)O3)cc1,test_scaffolds
CC(C)NC(=O)C1CC2CN(Cc3ccc(F)cc3)CC1O2,test_scaffolds
COc1ccc(CN2CC3CC(C(=O)NC(C)C)C(C2)O3)cc1,test_scaffolds
Cc1cccc(CN2CC3CC(C(=O)NC(C)C)C(C2)O3)c1,test_scaffolds
CC(C)NC(=O)C1CC2CN(S(=O)(=O)c3cccnc3)CC1O2,test_scaffolds
Cc1ccccc1CN1CC2CC(C(=O)NC(C)C)C(C1)O2,test_scaffolds
CC(C)NC(=O)C1CC2CN(Cc3ccccc3F)CC1O2,test_scaffolds
COc1cccc(CN2CC3CC(C(=O)NC(C)C)C(C2)O3)c1,test_scaffolds
CC(C)NC(=O)C1CC2CN(Cc3cccc(Cl)c3)CC1O2,test_scaffolds
CC(C)NC(=O)C1CC2CN(Cc3ccc(Cl)cc3)CC1O2,test_scaffolds
CC(C)NC(=O)C1CC2CN(C(=O)NC3CCCC3)CC1O2,test_scaffolds
CC(C)CNC(=O)C1CC2CN(Cc3ccccc3)CC1O2,test_scaffolds
Cc1ccc(CN2CC3CC(C(=O)NCC(C)C)C(C2)O3)cc1,test_scaffolds
CC(C)CNC(=O)C1CC2CN(Cc3ccc(F)cc3)CC1O2,test_scaffolds
COc1ccc(CN2CC3CC(C(=O)NCC(C)C)C(C2)O3)cc1,test_scaffolds
Cc1cccc(CN2CC3CC(C(=O)NCC(C)C)C(C2)O3)c1,test_scaffolds
Cc1ccccc1CN1CC2CC(C(=O)NCC(C)C)C(C1)O2,test_scaffolds
CC(C)CNC(=O)C1CC2CN(Cc3ccccc3F)CC1O2,test_scaffolds
COc1cccc(CN2CC3CC(C(=O)NCC(C)C)C(C2)O3)c1,test_scaffolds
CC(C)CNC(=O)C1CC2CN(Cc3cccc(Cl)c3)CC1O2,test_scaffolds
CC(C)CNC(=O)C1CC2CN(Cc3ccc(Cl)cc3)CC1O2,test_scaffolds
CC(C)CNC(=O)C1CC2CN(C(=O)NC3CCCC3)CC1O2,test_scaffolds
COCCNC(=O)C1COC(=O)N1Cc1ccccn1,test_scaffolds
O=C(NCC1CC1)C1CC2CN(S(=O)(=O)C3CC3)CC1O2,test_scaffolds
O=C(NC1CCC1)C1CC2CN(Cc3ccncc3)CC1O2,test_scaffolds
O=C(NC1CCC1)C1CC2CN(C(=O)NC3CCCC3)CC1O2,test_scaffolds
Cc1noc(C)c1CN1CC2CC(C(=O)N3CCCC3)C(C1)O2,test_scaffolds
O=C(C1CC2CN(CCc3ccccc3)CC1O2)N1CCCC1,test_scaffolds
O=C(NCc1cccnc1)C1CC2CN(CC3CC3)CC1O2,test_scaffolds
Cc1ccc(CN2CC3CC(C(=O)Nc4cccnc4)C(C2)O3)o1,test_scaffolds
O=C(Nc1cccnc1)C1CC2CN(c3ncccn3)CC1O2,test_scaffolds
O=C(Nc1cccnc1)C1CC2CN(c3ncc(F)cn3)CC1O2,test_scaffolds
Cc1cnc(N2CC3CC(C(=O)Nc4cccnc4)C(C2)O3)nc1,test_scaffolds
CCc1cnc(N2CC3CC(C(=O)Nc4cccnc4)C(C2)O3)nc1,test_scaffolds
O=C(Nc1ccccc1)C1CC2CN(Cc3cccnc3)CC1O2,test_scaffolds
O=C(NCc1ccccc1)C1CC2CN(Cc3ccccn3)CC1O2,test_scaffolds
C=CCOC1C2CCC1N(C(=O)c1ccsc1)C2,test_scaffolds
O=C(COc1ccccc1)N1CC2CCC1C2OCC1CC1,test_scaffolds
Cc1cccc(S(=O)(=O)N2CC3CCC2C3OCC2CC2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)N2CC3CCC2C3OCC2CC2)cc1,test_scaffolds
O=C(C1CCOC1)N1CC2CCC1C2Oc1cccnc1,test_scaffolds
Cc1ccc(C(=O)N2CC3CCC2C3OCc2ccccn2)cn1,test_scaffolds
O=C(c1cnccn1)N1CC2CCC1C2OCc1ccccn1,test_scaffolds
Cc1cnc(N2CC3CC(C(=O)NCc4ccco4)C(C2)O3)nc1,test_scaffolds
Cc1cnc(C(=O)N2CCc3nc(N4CCCC4)nc(C)c3C2)cn1,test_scaffolds
Cc1nc(NC(C)C)nc2c1CN(S(=O)(=O)c1ccccc1)CC2,test_scaffolds
Cc1nc(-c2cnn(C)c2)nc2c1CN(Cc1ccc(F)cc1)CC2,test_scaffolds
O=C(c1csnn1)N1CCc2[nH]nc(-c3ccc(F)cc3)c2CC1,test_scaffolds
COc1nn(C)c2c1CCCN(C(=O)COc1ccccc1)C2,test_scaffolds
Cc1nc(N2CCOCC2)nc2c1CCN(C(=O)c1ccoc1)CC2,test_scaffolds
Cc1nc(N2CCCC2)nc2c1CCN(C(=O)c1ccccc1)CC2,test_scaffolds
Cc1nc(N2CCCC2)nc2c1CCN(Cc1ccco1)CC2,test_scaffolds
Cc1nc(N2CCCC2)nc2c1CCN(c1ncccn1)CC2,test_scaffolds
Cc1ncnc2c1CCN(Cc1cccs1)CC2,test_scaffolds
Cc1ccc(CN2CCc3ncnc(C)c3CC2)s1,test_scaffolds
Cc1ncnc2c1CCN(Cc1ccc3c(c1)OCO3)CC2,test_scaffolds
Cc1ncnc2c1CCN(Cc1ccncc1)CC2,test_scaffolds
Cc1cnc(N2CCc3ncnc(C)c3CC2)nc1,test_scaffolds
Cc1ccc(N2CCc3ncnc(C)c3CC2)nn1,test_scaffolds
Cc1ncnc2c1CCN(C(=O)c1cccc(C#N)c1)CC2,test_scaffolds
COc1cccc(C(=O)N2CCc3ncnc(C)c3CC2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCc3ncnc(C)c3CC2)cc1F,test_scaffolds
CCc1ncnc2c1CCN(Cc1cccs1)CC2,test_scaffolds
CCc1ncnc2c1CCN(Cc1ccc(C)s1)CC2,test_scaffolds
CCc1ncnc2c1CCN(Cc1ccc3c(c1)OCO3)CC2,test_scaffolds
CCc1ncnc2c1CCN(Cc1ccncc1)CC2,test_scaffolds
c1csc(CN2CCc3ncnc(C4CC4)c3CC2)c1,test_scaffolds
Cc1ccc(CN2CCc3ncnc(C4CC4)c3CC2)s1,test_scaffolds
Cc1nc(CN2CCc3ncnc(C4CC4)c3CC2)cs1,test_scaffolds
O=C(c1ccncc1)N1CCc2ncnc(C3CC3)c2CC1,test_scaffolds
O=C(c1ccncc1F)N1CCc2ncnc(C3CC3)c2CC1,test_scaffolds
O=C(c1ccc2[nH]ccc2c1)N1CCc2ncnc(C3CC3)c2CC1,test_scaffolds
O=C(c1cnc2ccccc2c1)N1CCc2ncnc(C3CC3)c2CC1,test_scaffolds
O=C(c1cnccn1)N1CCc2ncnc(-c3ccoc3)c2CC1,test_scaffolds
Cn1cc(-c2ncnc3c2CCN(Cc2ccoc2)CC3)cn1,test_scaffolds
Cn1cc(-c2ncnc3c2CCN(C(=O)c2ccco2)CC3)cn1,test_scaffolds
Cn1cc(-c2ncnc3c2CCN(C(=O)c2cccn2C)CC3)cn1,test_scaffolds
Cc1ccoc1C(=O)N1CCc2ncnc(-c3cnn(C)c3)c2CC1,test_scaffolds
Cc1ccc(C(=O)N2CCc3ncnc(-c4cnn(C)c4)c3CC2)o1,test_scaffolds
O=C(c1cccs1)N1CCc2ncnc(-c3ccncc3)c2CC1,test_scaffolds
O=C(c1ccnnc1)N1CCc2ncnc(-c3ccc(F)cc3)c2CC1,test_scaffolds
O=C(CC1CC1)N1CCc2ncnc(-c3ccc(F)cc3)c2CC1,test_scaffolds
COCC(=O)N1CCc2ncnc(-c3ccc(F)cc3)c2CC1,test_scaffolds
COCCC(=O)N1CCc2ncnc(-c3ccc(F)cc3)c2CC1,test_scaffolds
NC(=O)N1CCc2ncnc(-c3ccc(F)cc3)c2CC1,test_scaffolds
CC(C)NC(=O)N1CCc2ncnc(-c3ccc(F)cc3)c2CC1,test_scaffolds
Cc1noc(C)c1CN1CCc2ncnc(-c3cccnc3)c2CC1,test_scaffolds
c1ccc(CN2CCc3ncnc(-c4ccsc4)c3CC2)nc1,test_scaffolds
Cc1cccc(CN2CCc3ncnc(-c4ccsc4)c3CC2)n1,test_scaffolds
O=S(=O)(C1CC1)N1CCc2ncnc(-c3ccsc3)c2CC1,test_scaffolds
Cc1noc(C)c1CN1CCc2ncnc(-c3ccccc3)c2CC1,test_scaffolds
O=C(c1ccnnc1)N1CCc2ncnc(-c3ccccc3)c2CC1,test_scaffolds
CC(=O)NCC(=O)N1CCc2ncnc(-c3ccccc3)c2CC1,test_scaffolds
CN(C)C(=O)N1CCc2ncnc(-c3ccccc3)c2CC1,test_scaffolds
O=C(C1CCOCC1)N1CCc2ncnc(-c3ccccc3)c2CC1,test_scaffolds
CN(C)c1ncnc2c1CCN(S(=O)(=O)c1cccs1)CC2,test_scaffolds
CN(C)c1ncnc2c1CCN(C(=O)c1cccc(C#N)c1)CC2,test_scaffolds
CN(C)c1ncnc2c1CCN(C(=O)C1CC=CC1)CC2,test_scaffolds
COc1cccc(C(=O)N2CCc3ncnc(N(C)C)c3CC2)c1,test_scaffolds
COc1ccc(C(=O)N2CCc3ncnc(N(C)C)c3CC2)cc1,test_scaffolds
Cn1cnc(S(=O)(=O)N2CCc3ncnc(NC4CC4)c3CC2)c1,test_scaffolds
O=C(C1CCCO1)N1CCc2ncnc(NC3CC3)c2CC1,test_scaffolds
O=C(NC1CCCC1)N1CCc2ncnc(NC3CC3)c2CC1,test_scaffolds
CC(C)Nc1ncnc2c1CCN(C(=O)c1ccccc1F)CC2,test_scaffolds
CC(C)Nc1ncnc2c1CCN(C(=O)C1CC=CC1)CC2,test_scaffolds
COc1ncnc2c1CCN(Cc1cccs1)CC2,test_scaffolds
COc1ncnc2c1CCN(Cc1ccc(C)s1)CC2,test_scaffolds
COc1ncnc2c1CCN(Cc1ccncc1)CC2,test_scaffolds
CCc1cnc(N2CCc3ncnc(OC)c3CC2)nc1,test_scaffolds
CCOc1ncnc2c1CCN(Cc1cccs1)CC2,test_scaffolds
CCOc1ncnc2c1CCN(c1ncc(CC)cn1)CC2,test_scaffolds
Cc1ccc(N2CCc3ncnc(OC(C)C)c3CC2)nn1,test_scaffolds
Cc1occc1C(=O)N1CCc2ncnc(NC3CCC3)c2CC1,test_scaffolds
O=C(c1ccnnc1)N1CCc2ncnc(NC3CCC3)c2CC1,test_scaffolds
Cc1cc(C(=O)N2CCc3ncnc(NC4CCC4)c3CC2)c(C)o1,test_scaffolds
NC(=O)N1CCc2ncnc(NC3CCC3)c2CC1,test_scaffolds
CCN(C)c1ncnc2c1CCN(C(=O)C1CC=CC1)CC2,test_scaffolds
C=CCOCc1nnn2c1CN(C(=O)C1CCCO1)CC2,test_scaffolds
Cc1cncc(C(=O)N2CCn3nnc(COCC4CC4)c3C2)c1,test_scaffolds
O=C(c1ccc[nH]1)N1CCn2nnc(COCC3CC3)c2C1,test_scaffolds
Cc1ccoc1C(=O)N1CCCn2nnc(COCC3CC3)c2C1,test_scaffolds
Cc1ccc(C(=O)N2CCCn3nnc(COCC4CC4)c3C2)o1,test_scaffolds
NC(=O)N1CCN(CCCC(=O)c2ccc(F)cc2)CC1,test_scaffolds
O=C(NCCCN1CCOCC1)C1COC(=O)N1Cc1ccccn1,test_scaffolds
N#Cc1ccc2c(c1)C(O)c1ccccc1CS2,test_scaffolds
N#Cc1ccccc1CN1C(=O)OCC1C(=O)NCCc1ccccc1,test_scaffolds
O=C(c1ccco1)N1CCCn2nnc(COCC3CC3)c2C1,test_scaffolds
O=C(C1CCC1)N1CCn2c(COc3ncccn3)nnc2C1,test_scaffolds
CCS(=O)(=O)N1Cc2c(Cn3cccc3)nn(C(C)C)c2C1,test_scaffolds
CC(C)OCc1nnc2n1CCN(C(=O)c1ccco1)CC2,test_scaffolds
C=CCOCc1nnc2n1CCN(Cc1c(C)noc1C)CC2,test_scaffolds
O=C(c1cccnc1)N1CCCn2cnc(Cn3cccc3)c2C1,test_scaffolds
CC(=O)NCc1nnn2c1CN(C(=O)c1ccno1)CCC2,test_scaffolds
O=C(CO)N1CCCn2nnc(Cn3cccn3)c2C1,test_scaffolds
O=C1CCCN1Cc1nnc2n1CCCN(C(=O)c1ccco1)C2,test_scaffolds
Cc1cccc(CN2CCc3onc(Cn4cccc4)c3C2)n1,test_scaffolds
O=S(=O)(C1CC1)N1CCc2onc(Cn3cccn3)c2C1,test_scaffolds
CCOCc1nn(C)c2c1CN(C(=O)c1ccno1)CC2,test_scaffolds
CCOCc1nn(CC2CC2)c2c1CN(Cc1ccco1)CC2,test_scaffolds
CC(C)OCc1nn(CC2CC2)c2c1CN(Cc1ccco1)CC2,test_scaffolds
O=C(C1CC=CC1)N1CCn2c(CN3CCOCC3)nnc2C1,test_scaffolds
O=C(c1ccncc1)N1CCc2nnc(Cn3cccc3)n2CC1,test_scaffolds
CC(C)NC(=O)N1CCc2nnc(Cn3cccc3)n2CC1,test_scaffolds
O=C(c1cnccn1)N1CCc2nnc(Cn3cccn3)n2CC1,test_scaffolds
Cn1nc(COCC2CC2)c2c1CN(C(=O)CC1CC1)CC2,test_scaffolds
COCc1ncn2c1CN(S(=O)(=O)c1cccs1)CCC2,test_scaffolds
CCOCc1ncn2c1CN(S(=O)(=O)c1cccs1)CCC2,test_scaffolds
CCOCc1ncn2c1CN(C(=O)c1ccsc1)CCC2,test_scaffolds
O=C(c1ccc[nH]1)N1CCc2onc(COCC3CC3)c2C1,test_scaffolds
O=C(CC1CC1)N1CCc2onc(COc3ccccn3)c2C1,test_scaffolds
O=C(c1ccc[nH]1)N1CCc2onc(COc3cccnc3)c2C1,test_scaffolds
O=C(c1cccnc1)N1CCc2onc(COc3cccnc3)c2C1,test_scaffolds
O=C(c1cccs1)N1CCc2onc(COc3cccnc3)c2C1,test_scaffolds
Cn1cccc1C(=O)N1CCc2onc(COc3cccnc3)c2C1,test_scaffolds
COCc1ncn2c1CN(S(=O)(=O)c1cccc(F)c1)CC2,test_scaffolds
COCc1ncn2c1CN(S(=O)(=O)c1cccc(OC)c1)CC2,test_scaffolds
CCOCc1ncn2c1CN(S(=O)(=O)c1ccc(C)cc1)CC2,test_scaffolds
CCOCc1ncn2c1CN(S(=O)(=O)c1cccc(C)c1)CC2,test_scaffolds
CCOCc1ncn2c1CN(S(=O)(=O)c1ccc(F)cc1)CC2,test_scaffolds
O=C(Nc1ccccc1)N1CCn2cnc(COCC3CC3)c2C1,test_scaffolds
Cc1cccc(NC(=O)N2CCn3cnc(COCC4CC4)c3C2)c1,test_scaffolds
Cc1ccc(NC(=O)N2CCn3cnc(COCC4CC4)c3C2)cc1,test_scaffolds
O=C(Nc1cccc(F)c1)N1CCn2cnc(COCC3CC3)c2C1,test_scaffolds
c1ccc(CN2Cc3[nH]nc(COCC4CC4)c3C2)nc1,test_scaffolds
Cc1cccc(CN2Cc3[nH]nc(COCC4CC4)c3C2)n1,test_scaffolds
O=S(=O)(C1CC1)N1Cc2[nH]nc(COCC3CC3)c2C1,test_scaffolds
CNC(=O)c1cc2c(nc1N(C)C)CCN(c1ncccn1)CC2,test_scaffolds
CNC(=O)N1CCc2cc(C(=O)NCC3CC3)c(N(C)C)nc2CC1,test_scaffolds
CCn1c2c(ccc1=O)CC(NC(=O)C1CCCO1)CC2,test_scaffolds
CCc1ccc2c(C3CN(S(C)(=O)=O)C3)ncn2c1,test_scaffolds
Cn1cc(-c2ccc3c(C4CN(S(C)(=O)=O)C4)ncn3c2)cn1,test_scaffolds
CC(C)C(=O)N1CCCC(C2C(=O)Nc3ccccc32)C1,test_scaffolds
COCC(=O)N1CCCC(C2C(=O)Nc3ccccc32)C1,test_scaffolds
O=C1CC(c2ccccc2)C2(CCN(C(=O)Cc3ccccn3)CC2)N1,test_scaffolds
CN1C(=O)CC(c2cnn(C)c2)C12CCN(c1ncc(F)cn1)CC2,test_scaffolds
COc1ncccc1CN1CCC(OC)C1Cc1ccccc1,test_scaffolds
COC1CCN(C(=O)c2cccn2C)C1Cc1ccccc1,test_scaffolds
COC1CCN(C(=O)C2CCC2)C1Cc1ccccc1,test_scaffolds
COCCOC1CCN(C(=O)c2cccn2C)C1Cc1ccccc1,test_scaffolds
COCCOC1CCN(C(=O)C2CCC2)C1Cc1ccccc1,test_scaffolds
O=C(N1CCOCC1)N1CCC(OCC2CC2)C1Cc1ccccc1,test_scaffolds
CS(=O)(=O)NC1CCN(C(=O)CC2CC2)C1Cc1ccccc1,test_scaffolds
CC1=NC2(CCC(C(=O)NCc3ccco3)CC2)C(=O)N1C,test_scaffolds
Cn1nc(-c2ccccc2)c2c1CC1CN(C(=O)c3ccccc3)CC21,test_scaffolds
Cn1nc(-c2ccccc2)c2c1CC1CN(Cc3nccs3)CC21,test_scaffolds
O=C(c1cccc(Cl)c1)N1CC2CC3C(CNS3(=O)=O)(C1)O2,test_scaffolds
CN(C)C(=O)c1ccc2ccc(N(C)c3ccccc3)n2c1,test_scaffolds
COCCn1c(C(=O)N2CCCCC2)cc2c1c1ccccc1n2C,test_scaffolds
CCCNC(=O)c1cc2c(c3ccccc3n2C)n1S(C)(=O)=O,test_scaffolds
COCCNC(=O)c1cc2c(c3ccccc3n2C)n1S(C)(=O)=O,test_scaffolds
CN(C)C(=O)c1cc2c(c3ccccc3n2C)n1S(C)(=O)=O,test_scaffolds
COCCN(C)C(=O)c1cc2c(c3ccccc3n2C)n1C,test_scaffolds
CC(C)NC(=O)c1cc2c(c3ccccc3n2C)n1C(C)C,test_scaffolds
CC(C)n1c(C(=O)NCC(=O)N(C)C)cc2c1c1ccccc1n2C,test_scaffolds
CC(C)n1c(C(=O)N(C)C)cc2c1c1ccccc1n2C,test_scaffolds
CCCNC(=O)c1cc2c(c3ccccc3n2C)n1-c1ncccn1,test_scaffolds
COCCn1c(C(=O)NC(C)C)cc2c1c1ccccc1n2C(C)C,test_scaffolds
CC(C)n1c2ccccc2c2c1cc(C(=O)N(C)C)n2C,test_scaffolds
CC(C)n1c2ccccc2c2c1cc(C(=O)NCc1ccco1)n2C,test_scaffolds
O=C(NC1CCC1)c1c2c(-c3ccccc3)ncnc2n2ccccc12,test_scaffolds
CS(=O)(=O)N1CCc2sc(C(=O)N3CCOCC3)cc21,test_scaffolds
CS(=O)(=O)N1CCc2sc(C(=O)Nc3ccccc3F)cc21,test_scaffolds
CN1CCCc2sc(C(=O)N3CCCC3)nc21,test_scaffolds
O=C(c1nc2c(s1)CCCN2c1ccccc1)N1CCCC1,test_scaffolds
CS(=O)(=O)N1CCCc2sc(C(=O)NC3CC3)nc21,test_scaffolds
CS(=O)(=O)N1CCCc2sc(C(=O)N3CCCC3)nc21,test_scaffolds
CC(=O)N1CCCc2sc(C(=O)N3CCCC3)nc21,test_scaffolds
O=C(NCc1cccnc1)c1nc2c(s1)CCCN2C(=O)C1CC1,test_scaffolds
CNC(=O)N1CCc2nc(C(=O)Nc3cccnc3)sc2CC1,test_scaffolds
CNC(=O)N1CCc2nc(C(=O)N3CCCCC3)sc2CC1,test_scaffolds
COCCNC(=O)C1Cc2c(ncn2C)N(CC2CCCCC2)C1=O,test_scaffolds
CN(C)C(=O)c1nc2c(n1C)CCN(Cc1ccccc1)C2,test_scaffolds
Cn1c(C(=O)N2CCCC2)nc2c1CCN(C(=O)c1cccnc1)C2,test_scaffolds
Cn1c(C(=O)N2CCCC2)nc2c1CCN(c1ncccn1)C2,test_scaffolds
CC(C)n1c(C(=O)NC2CCCC2)nc2c1CCN(C(=O)C1CC1)C2,test_scaffolds
CC(C)n1c(C(=O)N2CCCC2)nc2c1CCN(c1ncccn1)C2,test_scaffolds
CC(C)CN1C(=O)OCC1C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
O=C(NCc1ccccc1)c1nc2c(o1)CN(Cc1cccnc1)C2,test_scaffolds
O=C(c1cccnc1)N1Cc2nc(C(=O)N3CCCC3)oc2C1,test_scaffolds
CN(C)C(=O)N1Cc2nc(C(=O)N(C)Cc3ccccn3)oc2C1,test_scaffolds
Cn1cc(-c2cnc(N3CCOCC3)nc2)cc1C(=O)N1CCCC1,test_scaffolds
Cn1cc(-c2cnc(-c3cccc(F)c3)nc2)cc1C(=O)NC1CC1,test_scaffolds
CN(C)C(=O)c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1,test_scaffolds
O=C(NC1CC1)c1ccc2onc(-c3coc(C4CC4)n3)c2c1,test_scaffolds
Cc1nc(-c2noc3ccc(C(=O)NCCc4cccnc4)cc23)co1,test_scaffolds
Cc1nc(-c2noc3ccc(C(=O)N4CCOCC4)cc23)cs1,test_scaffolds
CN(C)C(=O)c1ccc2onc(-c3csc(-c4ccccc4)n3)c2c1,test_scaffolds
CC1CCCCN1C(=O)c1cnc(-c2noc3ccccc23)s1,test_scaffolds
O=C(NCCN1CCOCC1)c1cc(-c2cc[nH]n2)n2ccccc12,test_scaffolds
O=C(c1cc(-c2ccn(CC3CC3)n2)n2ccccc12)N1CCCC1,test_scaffolds
O=C(NC1CC1)c1cc(-c2ccn(C3CCCC3)n2)n2ccccc12,test_scaffolds
Cc1nc(-c2cc(C(=O)NC3CC3)c3ccccn23)cs1,test_scaffolds
Cc1nc(-c2cc(C(=O)N3CCC(O)CC3)c3ccccn23)cs1,test_scaffolds
Cn1cnc(-c2nc(C(=O)NCCc3cccnc3)c3ccccn23)c1,test_scaffolds
O=C(NC1CC1)c1ccn(-c2ccc3ccccn23)n1,test_scaffolds
CN(C)C(=O)c1ccn(-c2ccc3ccc(-c4cccnc4)cn23)n1,test_scaffolds
CN(C)C(=O)c1ccn(-c2ccc3ccc(-c4ccncc4)cn23)n1,test_scaffolds
CC(=O)N1CCC(c2nnc3ccc(C(=O)N4CCCCC4)cn23)C1,test_scaffolds
CC(=O)N1CCC2(CCCN(C(=O)C3CCCN3C(C)=O)C2)CC1,test_scaffolds
CC(=O)N1CC2c3ccccc3C(NC(=O)Cn3cnnn3)C2C1,test_scaffolds
CC(=O)N1CCC2(CCC(CNC(=O)C3CCCCC3)OC2)CC1,test_scaffolds
CC(=O)N1CCC2(C(=O)NCCc3ccc(F)cc3)CC2C1,test_scaffolds
CC(=O)N1CCC2(C(=O)Nc3ccc4c(c3)OCCO4)CC2C1,test_scaffolds
COc1ccc(C(=O)N2CCCC3(CN(C)CCO3)C2)cc1,test_scaffolds
CN1CCOC2(CCCN(C(=O)c3ccc(Cl)cc3)C2)C1,test_scaffolds
CC(=O)N1CCC2(CCN(C(=O)CCc3ccccc3)CC2)C1,test_scaffolds
CC(=O)N1CCCC2(C1)CN(C(=O)C1CCCCC1)CCO2,test_scaffolds
CC(=O)N1CCCC2(CN(CC3CCCCC3)CCO2)C1,test_scaffolds
CC(=O)N1CCCC2(CN(CC3CCOC3)CCO2)C1,test_scaffolds
COc1ccc(C(=O)N2CCCC3(CN(C(C)=O)CCO3)C2)cc1,test_scaffolds
CC(=O)N1CCOC2(CCCN(C(=O)c3ccccc3)C2)C1,test_scaffolds
COc1ccccc1C(=O)N1CCCC2(CN(C(C)=O)CCO2)C1,test_scaffolds
Cc1ccc(-c2cn3c(n2)COC(CNC(=O)C2CC2)C3)cc1,test_scaffolds
COc1ccc(-c2cn3c(n2)COC(CNC(=O)C2CC2)C3)cc1,test_scaffolds
O=C(NCC1Cn2cc(-c3ccccc3)nc2CO1)C1CC1,test_scaffolds
CCCC(=O)N1C(C(=O)NCc2ccco2)COC12CCCCC2,test_scaffolds
O=C(NCc1nc(-c2ccc(Cl)cc2)no1)C1CCCC1,test_scaffolds
O=C(NCc1ccco1)c1cc2cc(NC(=O)C3CC3)ccc2[nH]1,test_scaffolds
CCn1c(C(N)=O)cc2cc(NC(=O)c3cccs3)ccc21,test_scaffolds
COCCNC(=O)c1cc2cc(NC(=O)c3cccs3)ccc2[nH]1,test_scaffolds
CN1C(=O)NC(c2ccsc2)C2=C1CN(CC(=O)NC1CC1)C2=O,test_scaffolds
COCC(=O)N1CC(C(=O)N2CCN(C)CC2)C(c2ccccc2)C1,test_scaffolds
CCCNC(=O)C(C1CCCC1)N1CCN(C(C)=O)CC1,test_scaffolds
O=C(C1CCN(c2cccc(C(F)(F)F)c2)C1=O)N1CCOCC1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(Cl)c1Cl,test_scaffolds
O=S(=O)(Nc1ccc2cc[nH]c2c1)c1ccccc1F,test_scaffolds
O=S(=O)(Nc1ccc2cc[nH]c2c1)c1cccc(F)c1,test_scaffolds
CCC(=O)N1CCCC1C(=O)NCCCNC(=O)c1ccc(F)cc1,test_scaffolds
Cc1ccccc1N1CCC(C(=O)NCc2ccco2)C1=O,test_scaffolds
COc1ccc(-c2noc(CNC(=O)C3CCCC3)n2)cc1OC,test_scaffolds
CCn1c(=O)c(C(=O)N2CCCC2)nn(-c2ccc(Cl)cc2)c1=O,test_scaffolds
Cn1c(-c2nonc2N)nnc1S(=O)(=O)Cc1ccccc1,test_scaffolds
COc1ccc(-c2noc(C(C)NC(=O)C3CCCC3)n2)cc1OC,test_scaffolds
O=C(Cc1ccc(F)cc1)NCCc1nc(-c2ccco2)no1,test_scaffolds
COc1cccc(C(=O)N2CCN(c3ccc(F)cc3)C(=O)C2C)c1,test_scaffolds
Nc1cc(C(=O)N2CCOCC2)ccc1N1CCCCC1,test_scaffolds
CC(C)C(=O)NC1C(c2ccccc2)CC(O)C1O,test_scaffolds
COCC(=O)NC1C(c2ccccc2)CC(O)C1O,test_scaffolds
Cc1ccccc1C1CC(O)C(O)C1NC(=O)C(C)C,test_scaffolds
O=C(NC1C(c2cncnc2)CC(O)C1O)C1CCC1,test_scaffolds
COc1ccccc1-c1cn2c(n1)COC(CNC(=O)C1CC1)C2,test_scaffolds
O=C(NCC1Cn2c(-c3ccccc3)cnc2CO1)c1ccccc1,test_scaffolds
COC1COCCN(Cc2ccc(OC(F)(F)F)cc2)C1,test_scaffolds
Cc1cccc(OCC2(CNC(=O)C3CC3)CC(O)C(O)C2)n1,test_scaffolds
O=C(NCC1(COc2cnccn2)CC(O)C(O)C1)C1CCCC1,test_scaffolds
COCC1(CNC(=O)COc2ccccc2)CC(O)C(O)C1,test_scaffolds
COCC1(CNC(=O)c2nc3ccccc3[nH]2)CC(O)C(O)C1,test_scaffolds
O=C(c1ccncc1)N1CCN2C(=O)N(Cc3ccccc3)CC2C1,test_scaffolds
O=C1N(c2ccccc2)CC2CN(Cc3c[nH]c4ccccc34)CCN12,test_scaffolds
Cc1cc(=O)n2nc(CC(=O)Nc3ncc(C)s3)nc2[nH]1,test_scaffolds
CC(C)(C)OC(=O)NC1CC2COCC(C1)C2=O,test_scaffolds
Nc1ncnc2c1cnn2-c1nnc(-c2ccccc2)c2ccccc12,test_scaffolds
CCOCCn1c(N2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C,test_scaffolds
Cn1c(=O)c2c(nc3n2CCN(c2ccc(Cl)cc2)C3)n(C)c1=O,test_scaffolds
O=C(NC1(C(=O)NC2CC2)CCCC1)c1ccco1,test_scaffolds
O=C(NC1(C(=O)N2CCCCC2)CCCC1)c1ccco1,test_scaffolds
COC1=CC23CCN(C)C(Cc4ccc(OC)c(O)c42)C3=CC1,test_scaffolds
CC(C)CC(=O)Nc1nc(C(=O)N2CCCC2)cs1,test_scaffolds
CCc1ccc(OCC(=O)Nc2cnn(CC)c(=O)c2N(C)C)cc1,test_scaffolds
Cc1nc(OCCNC(=O)c2ccncc2)cc(N2CCOCC2)n1,test_scaffolds
O=C(Cc1ccccc1)N1CC(c2nc(-c3ccco3)no2)C1,test_scaffolds
COc1ccc(CC(=O)N2CC(c3nc(-c4ccco4)no3)C2)cc1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)N1CC(c2nc(-c3ccco3)no2)C1,test_scaffolds
Cc1cccc(CC(=O)N2CC(c3nc(-c4ccco4)no3)C2)c1,test_scaffolds
CCC(C(=O)N1CC(c2nc(-c3ccco3)no2)C1)c1ccccc1,test_scaffolds
O=C(Cc1cccs1)N1CC(c2nc(-c3ccco3)no2)C1,test_scaffolds
Cc1nnsc1C(=O)N1CC(c2nc(-c3ccco3)no2)C1,test_scaffolds
COc1cccc(CC(=O)N2CC(c3nc(-c4ccco4)no3)C2)c1,test_scaffolds
CCCc1nnsc1C(=O)N1CC(c2nc(-c3ccco3)no2)C1,test_scaffolds
Cc1noc(C)c1CC(=O)N1CC(c2nc(-c3ccco3)no2)C1,test_scaffolds
O=C(C1CC=CCC1)N1CC(c2nc(-c3ccco3)no2)C1,test_scaffolds
COc1cc2c(c3oc(=O)ccc13)C(C)(C)C(C)O2,test_scaffolds
O=C(Nc1ccon1)C1CCCN(c2cc(-c3ccccc3)ncn2)C1,test_scaffolds
CCOC(=O)c1sc(C)nc1-c1ccccc1F,test_scaffolds
O=C(NCC1(Sc2ccccc2)CCOCC1)c1ccccn1,test_scaffolds
O=C(CNS(=O)(=O)c1ccccc1)Nc1ccccc1O,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccccc2O)cc1,test_scaffolds
Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc(C)cc2C)cc1,test_scaffolds
O=C(Nc1nc2c(s1)CN(S(=O)(=O)C1CC1)CC2)C1CCC1,test_scaffolds
c1ccc(C2(c3cccnc3)OC3C4CCC(C4)C32)cc1,test_scaffolds
C=CCCC(=O)N1CCc2nc(NC(=O)c3ccsc3)sc2C1,test_scaffolds
CC(=O)N1CCc2nc(NC(=O)c3ccsc3)sc2C1,test_scaffolds
CCCC(=O)N1CCc2nc(NC(=O)c3ccsc3)sc2C1,test_scaffolds
CCC(=O)N1CCc2nc(NC(=O)c3ccsc3)sc2C1,test_scaffolds
CC(C)C(=O)N1CCc2nc(NC(=O)c3ccsc3)sc2C1,test_scaffolds
CCCCC(=O)N1CCc2nc(NC(=O)c3ccsc3)sc2C1,test_scaffolds
CC(C)(C)C(=O)N1CCc2nc(NC(=O)c3ccsc3)sc2C1,test_scaffolds
CC(C)CC(=O)N1CCc2nc(NC(=O)c3ccsc3)sc2C1,test_scaffolds
O=C(Nc1nc2c(s1)CN(C(=O)C1CC1)CC2)c1ccsc1,test_scaffolds
NC(=O)CN1CCc2nc(NC(=O)c3ccsc3)sc2C1,test_scaffolds
CNC(=O)CN1CCc2nc(NC(=O)c3ccsc3)sc2C1,test_scaffolds
C=CCNC(=O)N1CCc2nc(NC(=O)c3ccsc3)sc2C1,test_scaffolds
CS(=O)(=O)N1CCc2nc(NC(=O)c3ccsc3)sc2C1,test_scaffolds
CCOC(=O)Oc1ccc(Cl)c2cccnc12,test_scaffolds
OCC1(CO)COC(CCCCC2=NCCO2)=N1,test_scaffolds
COc1ccc(-c2cnnn2-c2cc(OC)c3c(c2)OCO3)cc1,test_scaffolds
CCOC(=O)c1sc2nc(N)c(C#N)c(C(=O)C(C)(C)C)c2c1N,test_scaffolds
CC1OC2=C(CCCC2)C(C#N)(C#N)C1(C#N)C(N)=O,test_scaffolds
Nc1ccc(N2CCOCC2)cc1Sc1ccccc1,test_scaffolds
COc1ccc(-c2cn[nH]c2-c2cc(OC)c3c(c2)OCCO3)cc1,test_scaffolds
Cn1cc(C(O)CNC(=O)C2(c3cccs3)CC2)c2ccccc21,test_scaffolds
Cc1ccc(C(CNC(=O)c2cnccn2)OCCO)cc1,test_scaffolds
Cc1ccc(C(CNC(=O)c2cc3ccccc3o2)OCCO)cc1,test_scaffolds
Cc1ccc(C(CNC(=O)Nc2ccccc2)OCCO)cc1,test_scaffolds
Cc1ccc(C(CNC(=O)Nc2ccccc2C)OCCO)cc1,test_scaffolds
Cc1ccc(C(CNC(=O)Nc2cccc(C)c2)OCCO)cc1,test_scaffolds
Cc1ccc(NC(=O)NCC(OCCO)c2ccc(C)cc2)cc1,test_scaffolds
Cc1ccc(C(CNC(=O)Nc2ccc(F)cc2)OCCO)cc1,test_scaffolds
Cc1ccc(C(CNC(=O)Nc2ccccc2F)OCCO)cc1,test_scaffolds
Cc1ccc(C(CNC(=O)Nc2ccc(Cl)cc2)OCCO)cc1,test_scaffolds
Cc1ccc(C(CNC(=O)Nc2cccc(Cl)c2)OCCO)cc1,test_scaffolds
Cc1ccc(C(CNC(=O)Nc2ccccc2Cl)OCCO)cc1,test_scaffolds
O=C(Cn1ncnn1)N1CCC(c2nnc(C(F)(F)F)o2)CC1,test_scaffolds
O=C(C1CC1)N1CCCC(c2nnc(C(F)(F)F)o2)C1,test_scaffolds
O=C(c1cnccn1)N1CCCC(c2nnc(C(F)(F)F)o2)C1,test_scaffolds
O=C(C1CCC1)N1CCCC(c2nnc(C(F)(F)F)o2)C1,test_scaffolds
O=C(C1CC=CCC1)N1CCCC(c2nnc(C(F)(F)F)o2)C1,test_scaffolds
Cc1cnc(C(=O)N2CCCC(c3nnc(C(F)(F)F)o3)C2)cn1,test_scaffolds
O=C(NC1CCCCC1)N1CCCC(c2nnc(C(F)(F)F)o2)C1,test_scaffolds
Cn1c(C(F)(F)F)nn(CCNC(=O)C2CC=CCC2)c1=O,test_scaffolds
O=C(NCCn1nc(-c2cccs2)n(C2CC2)c1=O)C1CCC1,test_scaffolds
O=C(Cn1nc(-c2cccs2)n(C2CC2)c1=O)Nc1ccccc1,test_scaffolds
O=c1n(Cc2nc3ccccc3[nH]2)nc(-c2cccs2)n1C1CC1,test_scaffolds
COC(=O)c1ccc(Cn2nc(C(F)(F)F)n(C)c2=O)o1,test_scaffolds
O=c1n(CCC2OCCO2)nc(C2CC2)n1-c1ccccc1,test_scaffolds
O=C(Cn1nc(C2CC2)n(-c2ccccc2)c1=O)Nc1nccs1,test_scaffolds
CC1CCN(C(=O)Cn2nc(C3CC3)n(-c3ccccc3)c2=O)CC1,test_scaffolds
C=CCCC(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CC(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CCCC(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CCC(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CC(C)C(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CCCCC(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CC(C)(C)C(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CC(C)CC(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CC(C)(C)CC(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CCC(CC)C(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CCCC(CCC)C(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CCOC(=O)CCC(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
Cc1cc(C(=O)N2CCC(c3nnc(-c4ccoc4)o3)CC2)c(C)o1,test_scaffolds
CC(C)(C)NC(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
O=C(Nc1cccs1)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CC(C)NC(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CCNC(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
COCCNC(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CCCNC(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CS(=O)(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CCS(=O)(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CCCS(=O)(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CN(C)S(=O)(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CCCCS(=O)(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CC(C)S(=O)(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1,test_scaffolds
CC(C)(C)OC(=O)N1CCC2(CC(=O)c3cc4c(cc3O2)OCO4)C1,test_scaffolds
Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)no1,test_scaffolds
Cc1nc(-c2cccs2)sc1CNC(=O)C1CC1,test_scaffolds
O=C(CCC(=O)c1ccccc1)NCC#Cc1ccccc1F,test_scaffolds
Cn1nc(C(=O)NCC#Cc2ccccc2F)ccc1=O,test_scaffolds
O=C(NCC#Cc1ccccc1F)c1c[nH]c2ccccc12,test_scaffolds
Cc1cc(C(=O)NCC#Cc2ccccc2F)no1,test_scaffolds
O=C(CCC(=O)c1ccccc1)NCC#Cc1ccc(F)cc1,test_scaffolds
Cn1nc(C(=O)NCC#Cc2ccc(F)cc2)ccc1=O,test_scaffolds
Cc1csc2ncc(C(=O)Nc3nnc(C(C)C)s3)c(=O)n12,test_scaffolds
O=C(NCC#Cc1ccc(F)cc1)c1c[nH]c2ccccc12,test_scaffolds
Cc1nc2ccccn2c1C(=O)NCC#Cc1ccc(F)cc1,test_scaffolds
Cc1cc(C(=O)NCC#Cc2ccc(F)cc2)no1,test_scaffolds
Cn1nc(C(=O)NCC#Cc2cccc(Cl)c2)ccc1=O,test_scaffolds
O=C(Cn1nc2c(cc1=O)CCCC2)NCC1CCCO1,test_scaffolds
c1ccc(CCc2nc3nccc(-c4ccsc4)n3n2)cc1,test_scaffolds
Cc1nc2ccccn2c1C(=O)NCC#Cc1cccc(Cl)c1,test_scaffolds
Cc1cc(C(=O)NCC#Cc2cccc(Cl)c2)no1,test_scaffolds
Cn1nc(C(=O)NCC#Cc2ccccc2Cl)ccc1=O,test_scaffolds
Cc1nc2ccccn2c1C(=O)NCC#Cc1ccccc1Cl,test_scaffolds
Cc1cc(C(=O)NCC#Cc2ccccc2Cl)no1,test_scaffolds
O=C(Nc1ccc(F)cc1)C1CC(=O)N(c2n[nH]c3ccccc23)C1,test_scaffolds
Cc1ccc(C)c(NC(=O)C2CC(=O)N(c3n[nH]c4ccccc34)C2)c1,test_scaffolds
O=C(Nc1ccccc1F)C1CC(=O)N(c2n[nH]c3ccccc23)C1,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(c3n[nH]c4ccccc34)C2)c1,test_scaffolds
COc1ccc(C#CCNC(=O)CCC(=O)c2ccccc2)cc1,test_scaffolds
Cc1cc(C)cc(NC(=O)C2CC(=O)N(c3n[nH]c4ccccc34)C2)c1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3n[nH]c4ccccc34)C2)c(C)c1,test_scaffolds
CCc1ccc(NC(=O)C2CC(=O)N(c3n[nH]c4ccccc34)C2)cc1,test_scaffolds
O=C(Nc1ccccc1)C1CC(=O)N(c2n[nH]c3ccccc23)C1,test_scaffolds
CCc1ccccc1NC(=O)C1CC(=O)N(c2n[nH]c3ccccc23)C1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3n[nH]c4ccccc34)C2)cc1,test_scaffolds
Cc1ccc(NC(=O)C2CC(=O)N(c3n[nH]c4ccccc34)C2)cc1C,test_scaffolds
Cc1cccc(NC(=O)C2CC(=O)N(c3n[nH]c4ccccc34)C2)c1C,test_scaffolds
Cc1ccccc1NC(=O)C1CC(=O)N(c2n[nH]c3ccccc23)C1,test_scaffolds
COc1ccc(C#CCNC(=O)c2ccc(=O)n(C)n2)cc1,test_scaffolds
Cn1cccc1CNC(=O)Cn1nc2c(cc1=O)CCCC2,test_scaffolds
COc1ccc(C#CCNC(=O)c2c[nH]c3ccccc23)cc1,test_scaffolds
Cn1cccc1CNC(=O)Cn1nc2c(cc1=O)CCCCC2,test_scaffolds
COc1ccc(C#CCNC(=O)c2c(C)nc3ccccn23)cc1,test_scaffolds
COc1ccc(C#CCNC(=O)c2cc(C)on2)cc1,test_scaffolds
COc1ccccc1C#CCNC(=O)CCC(=O)c1ccccc1,test_scaffolds
COc1ccccc1C#CCNC(=O)c1ccc(=O)n(C)n1,test_scaffolds
Cc1cccnc1NC(=O)Cn1nc2c(cc1=O)CCCCC2,test_scaffolds
Cc1ccc(NC(=O)Cn2nc3c(cc2=O)CCCCC3)nc1,test_scaffolds
COc1ccccc1C#CCNC(=O)c1c[nH]c2ccccc12,test_scaffolds
COc1ccccc1C#CCNC(=O)c1c(C)nc2ccccn12,test_scaffolds
COc1ccccc1C#CCNC(=O)c1cc(C)on1,test_scaffolds
CC(=O)c1ccc(C#CCNC(=O)CCC(=O)c2ccccc2)cc1,test_scaffolds
CC(=O)c1ccc(C#CCNC(=O)c2ccc(=O)n(C)n2)cc1,test_scaffolds
N#Cc1ncoc1N1CCC(Cc2ccccc2)CC1,test_scaffolds
CC(=O)c1ccc(C#CCNC(=O)c2c[nH]c3ccccc23)cc1,test_scaffolds
CC(=O)c1ccc(C#CCNC(=O)c2c(C)nc3ccccn23)cc1,test_scaffolds
CC(=O)c1ccc(C#CCNC(=O)c2cc(C)on2)cc1,test_scaffolds
Cc1cc(=O)cc(C)n1-c1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1cc(=O)cc(C)n1-c1cccc(C(F)(F)F)c1,test_scaffolds
Cc1ccc2nc3c(cc(C(=O)N4COCC4(C)C)n3C)c(=O)n2c1,test_scaffolds
NC(=O)c1ccc(C#CCNC(=O)CCC(=O)c2ccccc2)cc1,test_scaffolds
Cn1nc(C(=O)NCC#Cc2ccc(C(N)=O)cc2)ccc1=O,test_scaffolds
NC(=O)c1ccc(C#CCNC(=O)Cc2cccc3ccccc23)cc1,test_scaffolds
NC(=O)c1ccc(C#CCNC(=O)CCCc2ccccc2)cc1,test_scaffolds
NC(=O)c1ccc(C#CCNC(=O)c2c[nH]c3ccccc23)cc1,test_scaffolds
Cc1nc2ccccn2c1C(=O)NCC#Cc1ccc(C(N)=O)cc1,test_scaffolds
Cc1cc(C(=O)NCC#Cc2ccc(C(N)=O)cc2)no1,test_scaffolds
CN(C)C(=O)c1ccc(C#CCNC(=O)c2ccc(=O)n(C)n2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(C#CCNC(=O)CCCc2ccccc2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(C#CCNC(=O)c2c[nH]c3ccccc23)cc1,test_scaffolds
Cc1cc(C(=O)NCC#Cc2ccc(C(=O)N(C)C)cc2)no1,test_scaffolds
CNC(=O)c1ccccc1C#CCNC(=O)CCC(=O)c1ccccc1,test_scaffolds
CNC(=O)c1ccccc1C#CCNC(=O)c1ccc(=O)n(C)n1,test_scaffolds
CNC(=O)c1ccccc1C#CCNC(=O)CCCc1ccccc1,test_scaffolds
CNC(=O)c1ccccc1C#CCNC(=O)c1c[nH]c2ccccc12,test_scaffolds
CNC(=O)c1ccccc1C#CCNC(=O)c1c(C)nc2ccccn12,test_scaffolds
CNC(=O)c1ccccc1C#CCNC(=O)c1cc(C)on1,test_scaffolds
Cn1nc(C(=O)NCC#Cc2ccccc2C(F)(F)F)ccc1=O,test_scaffolds
Cc1cc(C(=O)NCC#Cc2ccccc2C(F)(F)F)no1,test_scaffolds
O=C(NCC#Cc1ccc(N2CCCCC2=O)cc1)c1cnccn1,test_scaffolds
Cn1cc(C(=O)NCC#Cc2ccc(N3CCCCC3=O)cc2)nn1,test_scaffolds
Cc1cc(C(=O)NCC#Cc2ccc(N3CCOC3=O)cc2)no1,test_scaffolds
CC(=O)Nc1ccc(C#CCNC(=O)CCC(=O)c2ccccc2)cc1,test_scaffolds
CC(=O)Nc1ccc(C#CCNC(=O)c2ccc(=O)n(C)n2)cc1,test_scaffolds
CC(=O)Nc1ccc(C#CCNC(=O)CCCc2ccccc2)cc1,test_scaffolds
CC(=O)Nc1ccc(C#CCNC(=O)c2c[nH]c3ccccc23)cc1,test_scaffolds
CC(=O)Nc1ccc(C#CCNC(=O)c2c(C)nc3ccccn23)cc1,test_scaffolds
CC(=O)Nc1ccc(C#CCNC(=O)c2cc(C)on2)cc1,test_scaffolds
CN(C)c1ccc(C#CCNC(=O)CCC(=O)c2ccccc2)cc1,test_scaffolds
CN(C)c1ccc(C#CCNC(=O)c2ccc(=O)n(C)n2)cc1,test_scaffolds
CN(C)c1ccc(C#CCNC(=O)c2c[nH]c3ccccc23)cc1,test_scaffolds
Cc1nc2ccccn2c1C(=O)NCC#Cc1ccc(N(C)C)cc1,test_scaffolds
Cc1cc(C(=O)NCC#Cc2ccc(N(C)C)cc2)no1,test_scaffolds
CN(C)c1ccccc1C#CCNC(=O)CCC(=O)c1ccccc1,test_scaffolds
CN(C)c1ccccc1C#CCNC(=O)c1ccc(=O)n(C)n1,test_scaffolds
CN(C)c1ccccc1C#CCNC(=O)c1c[nH]c2ccccc12,test_scaffolds
Cc1nc2ccccn2c1C(=O)NCC#Cc1ccccc1N(C)C,test_scaffolds
Cc1cc(C(=O)NCC#Cc2ccccc2N(C)C)no1,test_scaffolds
O=C(NCC#Cc1ccc(N2CCNC2=O)cc1)c1ccc(=O)[nH]c1,test_scaffolds
O=C(NCC#Cc1ccc(N2CCNC2=O)cc1)c1cnccn1,test_scaffolds
O=S(=O)(NCC#Cc1ccccc1F)C1CCCCC1,test_scaffolds
O=S(=O)(NCC#Cc1ccc(F)cc1)C1CCCCC1,test_scaffolds
COc1ccc(C#CCNS(=O)(=O)C2CCCCC2)cc1,test_scaffolds
COc1ccccc1C#CCNS(=O)(=O)C1CCCCC1,test_scaffolds
CC(=O)c1ccc(C#CCNS(=O)(=O)C2CCCCC2)cc1,test_scaffolds
NC(=O)c1ccc(C#CCNS(=O)(=O)C2CCCCC2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(C#CCNS(=O)(=O)C2CCCCC2)cc1,test_scaffolds
CNC(=O)c1ccccc1C#CCNS(=O)(=O)C1CCCCC1,test_scaffolds
O=C(NCC#Cc1ccc(N2CCOC2=O)cc1)Nc1cccs1,test_scaffolds
CC(=O)Nc1ccc(C#CCNS(=O)(=O)C2CCCCC2)cc1,test_scaffolds
CN(C)c1ccc(C#CCNS(=O)(=O)C2CCCCC2)cc1,test_scaffolds
CN(C)c1ccccc1C#CCNS(=O)(=O)C1CCCCC1,test_scaffolds
O=C(CNC(=O)c1ccccc1)NCCCn1ccc2cccnc21,test_scaffolds
O=C(NCCCn1ccc2cccnc21)c1ccc(=O)[nH]c1,test_scaffolds
O=C(CCn1ccc(=O)[nH]c1=O)NCCCn1ccc2cccnc21,test_scaffolds
C=CCCC(=O)NCCCn1ccc2cccnc21,test_scaffolds
CCCCC(=O)NCCCn1ccc2cccnc21,test_scaffolds
CC(C)(C)C(=O)NCCCn1ccc2cccnc21,test_scaffolds
O=C(CCc1ccccc1)NCCCn1ccc2cccnc21,test_scaffolds
O=C(NCCCn1ccc2cccnc21)c1c[nH]c2ccccc12,test_scaffolds
O=C(NCCCn1ccc2cccnc21)c1cnccn1,test_scaffolds
O=C(NCCCn1ccc2cccnc21)c1ccccn1,test_scaffolds
CN(CC(=O)NCCCn1ccc2cccnc21)S(C)(=O)=O,test_scaffolds
O=C(NCCCn1ccc2cccnc21)NCc1ccccc1,test_scaffolds
O=C(NCCCn1ccc2cccnc21)NCc1ccc(Cl)cc1,test_scaffolds
COc1ccc(CNC(=O)NCCCn2ccc3cccnc32)cc1,test_scaffolds
O=C(NCCCn1ccc2cccnc21)NCc1ccc(F)cc1,test_scaffolds
CC(C)NC(=O)NCCCn1ccc2cccnc21,test_scaffolds
COCCNC(=O)NCCCn1ccc2cccnc21,test_scaffolds
C=CCNC(=O)NCCCn1ccc2cccnc21,test_scaffolds
CS(=O)(=O)NCCCn1ccc2cccnc21,test_scaffolds
CCS(=O)(=O)NCCCn1ccc2cccnc21,test_scaffolds
CCCS(=O)(=O)NCCCn1ccc2cccnc21,test_scaffolds
O=S(=O)(NCCCn1ccc2cccnc21)c1cccs1,test_scaffolds
CCc1ccc(S(=O)(=O)NCCCn2ccc3cccnc32)s1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCCn2ccc3cccnc32)s1,test_scaffolds
O=S(=O)(NCCCn1ccc2cccnc21)C1CC1,test_scaffolds
CC(C)S(=O)(=O)NCCCn1ccc2cccnc21,test_scaffolds
Cn1nnc2c(N3CC(C(=O)NC4CCCC4)C3)ncnc21,test_scaffolds
Cn1nnc2c(N3CC(C(=O)NCC4CCCO4)C3)ncnc21,test_scaffolds
Cn1nnc2c(N3CC(C(=O)NCCc4ccccc4)C3)ncnc21,test_scaffolds
Cn1nnc2c(N3CC(C(=O)N4CCCc5ccccc54)C3)ncnc21,test_scaffolds
Cn1nnc2c(N3CC(C(=O)N4CCNC(=O)C4)C3)ncnc21,test_scaffolds
CCn1nnc2c(N3CC(C(=O)NC4CCCC4)C3)ncnc21,test_scaffolds
CCn1nnc2c(N3CC(C(=O)NCC4CCCO4)C3)ncnc21,test_scaffolds
CCn1nnc2c(N3CC(C(=O)N4CCNC(=O)C4)C3)ncnc21,test_scaffolds
COc1cccc(CC(=O)NCCc2ccoc2)c1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)NCCc1ccoc1,test_scaffolds
O=C(NCCc1ccoc1)c1cc2ccccc2oc1=O,test_scaffolds
O=C(NCCc1ccoc1)C1CC(=O)N(c2ccccc2)C1,test_scaffolds
CCOc1ccc2ccccc2c1C(=O)NCCc1ccoc1,test_scaffolds
COc1cccc2cc(C(=O)NCCc3ccoc3)c(=O)oc12,test_scaffolds
CC(C)S(=O)(=O)c1ccc(CC(=O)NCCc2ccoc2)cc1,test_scaffolds
COc1ccc(CNC(=O)NCCc2ccoc2)cc1,test_scaffolds
COc1ccc(CNC(=O)NCCc2ccoc2)cc1OC,test_scaffolds
O=C(c1ccc2ncsc2c1)N1CCC(Oc2cccnn2)CC1,test_scaffolds
O=C(c1cnccn1)N1CCC(Oc2cccnn2)CC1,test_scaffolds
O=C(c1ccc2cc[nH]c2c1)N1CCC(Oc2cccnn2)CC1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)c3cnccn3)CC2)nn1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)c3cc(C)on3)CC2)nn1,test_scaffolds
Cc1ccc(OC2CCN(C(=O)c3ccc4cc[nH]c4c3)CC2)nn1,test_scaffolds
Cc1ccc(OC2CCN(S(=O)(=O)C3CCCCC3)CC2)nn1,test_scaffolds
O=C(CC1CCCC1)N1CCC(Oc2nncc3ccccc23)CC1,test_scaffolds
O=C(C1CC=CCC1)N1CCC(Oc2nncc3ccccc23)CC1,test_scaffolds
Cc1noc(Cc2ccccc2NC(=O)Cc2c[nH]c3ccccc23)n1,test_scaffolds
Cc1noc(Cc2ccccc2NC(=O)C2CCCCC2)n1,test_scaffolds
Cc1csc(C(=O)Nc2ccccc2Cc2nc(C)no2)c1,test_scaffolds
Cc1noc(Cc2ccccc2NC(=O)c2ccc3[nH]ccc3c2)n1,test_scaffolds
O=C(Nc1ccccc1Cc1nc(-c2cccnc2)no1)C1CC1,test_scaffolds
O=C(CC1CC1)Nc1ccccc1Cc1nc(-c2ccco2)no1,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1,test_scaffolds
O=C(NCc1cc2ccccn2n1)c1cccc(-n2cnnn2)c1,test_scaffolds
O=C(NCc1cc2ccccn2n1)c1cc2ccccc2[nH]1,test_scaffolds
O=C(NCc1cc2ccccn2n1)c1cc(-c2ccc(F)cc2)n[nH]1,test_scaffolds
O=C(NCc1cc2ccccn2n1)c1cc(-c2ccccc2)n[nH]1,test_scaffolds
O=C(CCn1ccc(=O)[nH]c1=O)NCc1cc2ccccn2n1,test_scaffolds
Cn1nc(-c2ccccc2)cc1C(=O)NCc1cc2ccccn2n1,test_scaffolds
O=C(Cn1cnc2ccccc2c1=O)NCc1cc2ccccn2n1,test_scaffolds
O=C(NCc1cc2ccccn2n1)c1cc(=O)c2ccccc2o1,test_scaffolds
O=C(NCc1cc2ccccn2n1)c1cnccn1,test_scaffolds
COc1ccccc1-c1cc(C(=O)NCc2cc3ccccn3n2)[nH]n1,test_scaffolds
Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCc1cc2ccccn2n1,test_scaffolds
Cc1noc(C)c1CC(=O)NCc1cc2ccccn2n1,test_scaffolds
COc1ccc2cc(C(=O)NCc3cc4ccccn4n3)[nH]c2c1,test_scaffolds
O=C(NCCc1ccccc1)NCc1cc2ccccn2n1,test_scaffolds
O=C(NCc1ccccc1)NCc1cc2ccccn2n1,test_scaffolds
O=C(NCc1ccc(Cl)cc1)NCc1cc2ccccn2n1,test_scaffolds
COc1ccc(CNC(=O)NCc2cc3ccccn3n2)cc1OC,test_scaffolds
COc1ccc(CCNC(=O)NCc2cc3ccccn3n2)cc1,test_scaffolds
O=C(NCc1cc2ccccn2n1)NCc1cccc2ccccc12,test_scaffolds
COc1ccc(CNC(=O)NCc2cc3ccccn3n2)cc1,test_scaffolds
O=C(NCc1ccc(F)cc1)NCc1cc2ccccn2n1,test_scaffolds
O=S(=O)(Cc1ccccc1)NCc1cc2ccccn2n1,test_scaffolds
O=S(=O)(Cc1cccc(F)c1)NCc1cc2ccccn2n1,test_scaffolds
O=S(=O)(Cc1ccc(F)cc1)NCc1cc2ccccn2n1,test_scaffolds
Cc1cccc(CS(=O)(=O)NCc2cc3ccccn3n2)c1,test_scaffolds
O=C(c1ccno1)N(Cc1cnc2ccccn12)C1CC1,test_scaffolds
Cc1nc(C(=O)N(Cc2cnc3ccccn23)C2CC2)cs1,test_scaffolds
O=C(c1ccc2[nH]cnc2c1)N(Cc1cnc2ccccn12)C1CC1,test_scaffolds
O=C(CCc1ccccc1)N(Cc1cnc2ccccn12)C1CC1,test_scaffolds
COc1ccc(CCC(=O)N(Cc2cnc3ccccn23)C2CC2)cc1,test_scaffolds
O=C(Nc1ccccc1)N(Cc1cnc2ccccn12)C1CC1,test_scaffolds
Cc1cccc(NC(=O)N(Cc2cnc3ccccn23)C2CC2)c1,test_scaffolds
Cc1ccc(NC(=O)N(Cc2cnc3ccccn23)C2CC2)cc1,test_scaffolds
O=C(Nc1ccc(F)cc1)N(Cc1cnc2ccccn12)C1CC1,test_scaffolds
COc1cccc(NC(=O)N(Cc2cnc3ccccn23)C2CC2)c1,test_scaffolds
COc1ccc(NC(=O)N(Cc2cnc3ccccn23)C2CC2)cc1,test_scaffolds
O=C(Nc1c(F)cccc1F)N(Cc1cnc2ccccn12)C1CC1,test_scaffolds
Cc1ccccc1NC(=O)N(Cc1cnc2ccccn12)C1CC1,test_scaffolds
O=C(c1ccc[nH]c1=O)N(Cc1cnc2ccccn12)c1ccccc1,test_scaffolds
O=C(C1CCC1)N(Cc1cnc2ccccn12)c1ccccc1,test_scaffolds
O=S(=O)(C1CC1)N(Cc1cnc2ccccn12)c1ccccc1,test_scaffolds
CCN(Cc1cnc2ccccn12)C(=O)c1cnn(-c2ccccc2)n1,test_scaffolds
CCN(Cc1cnc2ccccn12)C(=O)Cc1cn(C)c2ccccc12,test_scaffolds
CCN(Cc1cnc2ccccn12)C(=O)c1ccc2ncsc2c1,test_scaffolds
CCN(Cc1cnc2ccccn12)C(=O)Cc1c[nH]c2ccccc12,test_scaffolds
CCN(Cc1cnc2ccccn12)C(=O)c1cc(-c2ccccc2)on1,test_scaffolds
CCN(Cc1cnc2ccccn12)C(=O)c1cc(C)on1,test_scaffolds
CCN(Cc1cnc2ccccn12)C(=O)CCSc1ccccc1,test_scaffolds
CCN(Cc1cnc2ccccn12)C(=O)Nc1ccccc1,test_scaffolds
CCN(Cc1cnc2ccccn12)C(=O)Nc1cccc(C)c1,test_scaffolds
CCN(Cc1cnc2ccccn12)C(=O)Nc1ccc(F)cc1,test_scaffolds
CCN(Cc1cnc2ccccn12)C(=O)Nc1cccc(OC)c1,test_scaffolds
CCN(Cc1cnc2ccccn12)C(=O)Nc1ccccc1OC,test_scaffolds
CCN(Cc1cnc2ccccn12)C(=O)Nc1ccc(OC)cc1,test_scaffolds
CCOc1ccc(NC(=O)N(CC)Cc2cnc3ccccn23)cc1,test_scaffolds
CCN(Cc1cnc2ccccn12)C(=O)Nc1c(F)cccc1F,test_scaffolds
CCN(Cc1cnc2ccccn12)C(=O)Nc1ccccc1F,test_scaffolds
CCN(Cc1cnc2ccccn12)C(=O)Nc1ccccc1C,test_scaffolds
CSc1ccc(C(O)CNC(=O)c2cnccn2)cc1,test_scaffolds
CSc1ccc(C(O)CNC(=O)CCc2c(C)noc2C)cc1,test_scaffolds
CSc1ccc(C(O)CNC(=O)C2(c3cccs3)CC2)cc1,test_scaffolds
CSc1ccc(C(O)CNC(=O)C2(c3ccc(F)cc3)CC2)cc1,test_scaffolds
CSc1ccc(C(O)CNC(=O)Nc2ccccc2)cc1,test_scaffolds
CSc1ccc(C(O)CNC(=O)Nc2ccc(C)cc2)cc1,test_scaffolds
CSc1ccc(C(O)CNC(=O)Nc2ccccc2F)cc1,test_scaffolds
CSc1ccc(C(O)CNC(=O)NCCc2ccccc2)cc1,test_scaffolds
COc1ccc(NC(=O)NCC(O)c2ccc(SC)cc2)cc1,test_scaffolds
COc1ccccc1NC(=O)NCC(O)c1ccc(SC)cc1,test_scaffolds
CSc1ccc(C(O)CNC(=O)Nc2ccc(Cl)cc2)cc1,test_scaffolds
CSc1ccc(C(O)CNC(=O)Nc2cccc(Cl)c2)cc1,test_scaffolds
CSc1ccc(C(O)CNC(=O)Nc2c(F)cccc2F)cc1,test_scaffolds
CCOc1ccc(NC(=O)NCC(O)c2ccc(SC)cc2)cc1,test_scaffolds
CCOc1ccccc1NC(=O)NCC(O)c1ccc(SC)cc1,test_scaffolds
COC(CNC(=O)c1cc(C)oc1C)c1ccsc1,test_scaffolds
COC(CNC(=O)NC1CCCCC1)c1ccsc1,test_scaffolds
O=C(c1ccno1)N1CCC(S(=O)(=O)c2ccccc2)C1,test_scaffolds
CCCCC1CCC(C(=O)N2Cc3cncnc3C2)CC1,test_scaffolds
O=C(CC(c1ccccc1)c1ccccc1)N1Cc2cncnc2C1,test_scaffolds
Cc1ccc(S(=O)(=O)N2Cc3cncnc3C2)s1,test_scaffolds
O=S(=O)(c1ccc2ccccc2c1)N1Cc2cncnc2C1,test_scaffolds
O=C(NCCOc1ccccc1)N1Cc2cncnc2C1,test_scaffolds
O=C(c1ccccn1)N1CCCC1CS(=O)(=O)c1ccccc1,test_scaffolds
O=C(CC1CCCC1)N1CCCC1CS(=O)(=O)c1ccccc1,test_scaffolds
O=C1CC2(CCN(C(=O)C3CC3)C2)Oc2ccccc21,test_scaffolds
O=C1CC2(CCN(C(=O)Cc3cccs3)C2)Oc2ccccc21,test_scaffolds
O=C1CC2(CCN(C(=O)c3ccc4cc[nH]c4c3)C2)Oc2ccccc21,test_scaffolds
O=C1CC2(CCN(C(=O)C3CCCO3)C2)Oc2ccccc21,test_scaffolds
O=C1CC2(CCN(C(=O)Cn3ncccc3=O)C2)Oc2ccccc21,test_scaffolds
Cn1nc(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)ccc1=O,test_scaffolds
O=C(Cn1cnnn1)N1CCC(S(=O)(=O)c2ccccc2)C1,test_scaffolds
O=C(c1cnn(-c2ccccc2)n1)N1Cc2cncnc2C1,test_scaffolds
O=C(c1ccc2[nH]cnc2c1)N1Cc2cncnc2C1,test_scaffolds
O=C(c1ccc2cc[nH]c2c1)N1Cc2cncnc2C1,test_scaffolds
O=C(c1ccc(-n2cccc2)cc1)N1Cc2cncnc2C1,test_scaffolds
O=C(Cn1ccc2ccccc21)N1Cc2cncnc2C1,test_scaffolds
O=C(CSc1ncccn1)N1Cc2cncnc2C1,test_scaffolds
O=C(c1cc(-c2cccs2)n[nH]1)N1Cc2cncnc2C1,test_scaffolds
O=C(c1cc(-c2ccc3c(c2)OCO3)n[nH]1)N1Cc2cncnc2C1,test_scaffolds
O=S(=O)(c1c[nH]cn1)N1Cc2cncnc2C1,test_scaffolds
Cn1cnc(S(=O)(=O)N2Cc3cncnc3C2)c1,test_scaffolds
Cn1c(=O)oc2ccc(S(=O)(=O)N3Cc4cncnc4C3)cc21,test_scaffolds
O=c1[nH]c2cc(S(=O)(=O)N3Cc4cncnc4C3)ccc2o1,test_scaffolds
O=C(C1CCC1)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1,test_scaffolds
O=C(c1ccno1)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1,test_scaffolds
O=C(NCCn1ccc(-c2ccncc2)n1)NC1CCCCCC1,test_scaffolds
Cc1ccccc1C(=O)NCCn1ccc(-c2ccccn2)n1,test_scaffolds
O=C(NCCn1ccc(-c2ccccn2)n1)c1ccccc1F,test_scaffolds
O=C(NCCn1ccc(-c2ccccn2)n1)c1ccc(F)cc1,test_scaffolds
O=C(NCCn1ccc(-c2ccccn2)n1)c1cccc(F)c1,test_scaffolds
N#Cc1ccc(C(=O)NCCn2ccc(-c3ccccn3)n2)cc1,test_scaffolds
N#Cc1cccc(C(=O)NCCn2ccc(-c3ccccn3)n2)c1,test_scaffolds
CCc1ccc(C(=O)NCCn2ccc(-c3ccccn3)n2)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)NCCn2ccc(-c3ccccn3)n2)c1,test_scaffolds
COc1ccc(C(=O)NCCn2ccc(-c3ccccn3)n2)cc1,test_scaffolds
COc1cccc(C(=O)NCCn2ccc(-c3ccccn3)n2)c1,test_scaffolds
O=C(NCCn1ccc(-c2ccccn2)n1)c1ccc(Cl)cc1,test_scaffolds
O=C(NCCn1ccc(-c2ccccn2)n1)c1ccccc1Cl,test_scaffolds
O=C(NCCn1ccc(-c2ccccn2)n1)c1cccc(Cl)c1,test_scaffolds
O=C(NCCn1ccc(-c2ccccn2)n1)c1ccc(F)cc1F,test_scaffolds
CN(C)c1ccc(C(=O)NCCn2ccc(-c3ccccn3)n2)cc1,test_scaffolds
CN(C)c1cccc(C(=O)NCCn2ccc(-c3ccccn3)n2)c1,test_scaffolds
CCOc1ccccc1C(=O)NCCn1ccc(-c2ccccn2)n1,test_scaffolds
O=C(NCCn1ccc(-c2ccccn2)n1)c1c(F)cccc1Cl,test_scaffolds
CC(C)(C)c1ccc(C(=O)NCCn2ccc(-c3ccccn3)n2)cc1,test_scaffolds
O=C(NCCc1ccccc1)NCCn1ccc(-c2ccccn2)n1,test_scaffolds
O=C(NCCn1ccc(C(F)(F)F)n1)c1ccccc1,test_scaffolds
Cc1ccccc1C(=O)NCCn1ccc(C(F)(F)F)n1,test_scaffolds
O=C(NCCn1ccc(C(F)(F)F)n1)c1ccccc1F,test_scaffolds
O=C(NCCn1ccc(C(F)(F)F)n1)c1ccc(F)cc1,test_scaffolds
O=C(NCCn1ccc(C(F)(F)F)n1)c1cccc(F)c1,test_scaffolds
N#Cc1ccc(C(=O)NCCn2ccc(C(F)(F)F)n2)cc1,test_scaffolds
CCc1ccc(C(=O)NCCn2ccc(C(F)(F)F)n2)cc1,test_scaffolds
Cc1cc(C)cc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1,test_scaffolds
O=C(CCc1ccccc1)NCCn1ccc(C(F)(F)F)n1,test_scaffolds
COc1ccc(C(=O)NCCn2ccc(C(F)(F)F)n2)cc1,test_scaffolds
O=C(COc1ccccc1)NCCn1ccc(C(F)(F)F)n1,test_scaffolds
COc1ccccc1C(=O)NCCn1ccc(C(F)(F)F)n1,test_scaffolds
COc1cccc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1,test_scaffolds
O=C(NCCn1ccc(C(F)(F)F)n1)c1ccc(Cl)cc1,test_scaffolds
O=C(NCCn1ccc(C(F)(F)F)n1)c1ccccc1Cl,test_scaffolds
O=C(NCCn1ccc(C(F)(F)F)n1)c1cccc(Cl)c1,test_scaffolds
O=C(NCCn1ccc(C(F)(F)F)n1)c1c(F)cccc1F,test_scaffolds
O=C(NCCn1ccc(C(F)(F)F)n1)c1ccc(F)cc1F,test_scaffolds
O=C(NCCn1ccc(C(F)(F)F)n1)c1ccc(F)c(F)c1,test_scaffolds
CN(C)c1ccc(C(=O)NCCn2ccc(C(F)(F)F)n2)cc1,test_scaffolds
CN(C)c1cccc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1,test_scaffolds
CCOc1ccccc1C(=O)NCCn1ccc(C(F)(F)F)n1,test_scaffolds
CCOc1ccc(C(=O)NCCn2ccc(C(F)(F)F)n2)cc1,test_scaffolds
Cc1ccccc1OCC(=O)NCCn1ccc(C(F)(F)F)n1,test_scaffolds
CSc1ccccc1C(=O)NCCn1ccc(C(F)(F)F)n1,test_scaffolds
O=C(COc1ccccc1F)NCCn1ccc(C(F)(F)F)n1,test_scaffolds
O=C(COc1ccc(F)cc1)NCCn1ccc(C(F)(F)F)n1,test_scaffolds
O=C(NCCn1ccc(C(F)(F)F)n1)c1ccc(F)cc1Cl,test_scaffolds
O=C(NCCn1ccc(C(F)(F)F)n1)c1c(F)cccc1Cl,test_scaffolds
COc1cccc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1OC,test_scaffolds
COc1cccc(OC)c1C(=O)NCCn1ccc(C(F)(F)F)n1,test_scaffolds
O=C(NCCn1ccc(C(F)(F)F)n1)NCc1ccc(Cl)cc1,test_scaffolds
O=C(NCCn1ccnc1-c1ncccn1)C1CCCC1,test_scaffolds
O=C(CC1CCCC1)NCCn1ccnc1-c1ncccn1,test_scaffolds
O=C(NCCn1ccnc1-c1ncccn1)c1cccc2ccccc12,test_scaffolds
O=C(c1ccncc1)N1CCC(S(=O)(=O)c2ccccc2)CC1,test_scaffolds
O=C(Cn1cccc1)N1CCC(S(=O)(=O)c2ccccc2)CC1,test_scaffolds
O=C(c1ccncc1)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1,test_scaffolds
Cn1cnnc1S(=O)(=O)C1CCN(C(=O)c2cnccn2)CC1,test_scaffolds
Cn1cnnc1S(=O)(=O)C1CCN(C(=O)Cn2cccn2)CC1,test_scaffolds
O=C(Cn1cccc1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1,test_scaffolds
O=C(Cn1cnnn1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1,test_scaffolds
COc1ccc(S(=O)(=O)C2CN(C(=O)c3cc(C)oc3C)C2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)C2CN(C(=O)Cn3cccc3)C2)cc1,test_scaffolds
COc1ccc(S(=O)(=O)C2CN(C(=O)Cn3cnnn3)C2)cc1,test_scaffolds
O=C(c1ccoc1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1,test_scaffolds
Cc1noc(C)c1C(=O)NCc1cccc(Oc2ccccn2)c1,test_scaffolds
O=C(NCc1cccc(Oc2ccccn2)c1)C1CCCC1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)c2cccc(Oc3ccccn3)c2)c1,test_scaffolds
CC(=O)Nc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1,test_scaffolds
N#Cc1ccccc1NC(=O)c1cccc(Oc2ccccn2)c1,test_scaffolds
O=C(Nc1c[nH]c(=O)[nH]c1=O)c1cccc(Oc2ccccn2)c1,test_scaffolds
O=C(Nc1ccc(CCO)cc1)c1cccc(Oc2ccccn2)c1,test_scaffolds
CC1(C)COCN1C(=O)c1cccc(Oc2ccccn2)c1,test_scaffolds
NC(=O)c1ccsc1NC(=O)c1cccc(Oc2ccccn2)c1,test_scaffolds
Cc1cnc(C(=O)NC2CCN(c3nccs3)CC2)cn1,test_scaffolds
O=C(NC1CCN(c2nccs2)CC1)c1cc(-c2ccco2)n[nH]1,test_scaffolds
O=S(=O)(NC1CCN(c2nccs2)CC1)C1CCCCC1,test_scaffolds
O=C(Nc1cnn(C2CCOCC2)c1)c1cccc(-n2cnnn2)c1,test_scaffolds
O=C(COc1cccnc1)Nc1cnn(C2CCOCC2)c1,test_scaffolds
O=C(CCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,test_scaffolds
COc1ccc(CCC(=O)Nc2cnn(C3CCOCC3)c2)cc1,test_scaffolds
O=C(Nc1cnn(C2CCOCC2)c1)c1ccc(=O)oc1,test_scaffolds
Cc1nc2ccccn2c1C(=O)Nc1cnn(C2CCOCC2)c1,test_scaffolds
O=C(Cn1ncccc1=O)Nc1cnn(C2CCOCC2)c1,test_scaffolds
CC(C)C1CCC(C(=O)Nc2cnn(C3CCOCC3)c2)CC1,test_scaffolds
Cc1oncc1C(=O)Nc1cnn(C2CCOCC2)c1,test_scaffolds
COc1ccccc1C(CNC(=O)c1cnccn1)OC,test_scaffolds
COc1ccccc1C(CNC(=O)c1cc2ccccc2o1)OC,test_scaffolds
COc1ccccc1C(CNC(=O)c1nc2ccccc2s1)OC,test_scaffolds
COc1ccccc1C(CNC(=O)C1(c2cccs2)CC1)OC,test_scaffolds
COc1ccccc1C(CNC(=O)C1(c2ccc(F)cc2)CC1)OC,test_scaffolds
COc1ccccc1C(CNC(=O)c1cc(C2CC2)on1)OC,test_scaffolds
COc1ccccc1C(CNC(=O)Nc1ccccc1)OC,test_scaffolds
COc1ccccc1C(CNC(=O)Nc1ccccc1C)OC,test_scaffolds
COc1ccccc1C(CNC(=O)Nc1cccc(C)c1)OC,test_scaffolds
COc1ccccc1C(CNC(=O)Nc1ccc(C)cc1)OC,test_scaffolds
COc1ccccc1C(CNC(=O)Nc1ccc(F)cc1)OC,test_scaffolds
COc1cccc(NC(=O)NCC(OC)c2ccccc2OC)c1,test_scaffolds
COc1ccc(NC(=O)NCC(OC)c2ccccc2OC)cc1,test_scaffolds
COc1ccccc1NC(=O)NCC(OC)c1ccccc1OC,test_scaffolds
COc1ccccc1C(CNC(=O)Nc1c(F)cccc1F)OC,test_scaffolds
COC(CNC(=O)c1cccnc1)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)c1ccccc1C)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)c1cccc(C)c1)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)c1ccc(C)cc1)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)c1ccc(F)cc1)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)c1cccc(F)c1)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)c1ccc(C#N)cc1)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)c1cccc(C#N)c1)c1ccc(C)s1,test_scaffolds
COc1ccc(C(=O)NCC(OC)c2ccc(C)s2)cc1,test_scaffolds
COc1ccccc1C(=O)NCC(OC)c1ccc(C)s1,test_scaffolds
COc1cccc(C(=O)NCC(OC)c2ccc(C)s2)c1,test_scaffolds
COC(CNC(=O)c1ccc(Cl)cc1)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)c1cccc(Cl)c1)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)c1c(F)cccc1F)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)c1ccc(N(C)C)cc1)c1ccc(C)s1,test_scaffolds
CCOc1ccc(C(=O)NCC(OC)c2ccc(C)s2)cc1,test_scaffolds
COC(CNC(=O)c1cccnc1SC)c1ccc(C)s1,test_scaffolds
COC(CNC(=O)c1cc(-c2ccco2)on1)c1ccc(C)s1,test_scaffolds
COc1cc(OC)cc(C(=O)NCC(OC)c2ccc(C)s2)c1,test_scaffolds
COc1cccc(C(=O)NCC(OC)c2ccc(C)s2)c1OC,test_scaffolds
COc1ccc(C(=O)NCC(OC)c2ccc(C)s2)c(OC)c1,test_scaffolds
COc1ccc(C(=O)NCC(OC)c2ccc(C)s2)cc1OC,test_scaffolds
CCOc1ncccc1C(=O)NCC(OC)c1ccc(C)s1,test_scaffolds
CCc1ccc(S(=O)(=O)NCC(OC)c2ccc(C)s2)s1,test_scaffolds
COC(CNC(=O)c1cnccn1)c1cccc(F)c1,test_scaffolds
COC(CNC(=O)c1cc2ccccc2o1)c1cccc(F)c1,test_scaffolds
COC(CNC(=O)CCc1c(C)noc1C)c1cccc(F)c1,test_scaffolds
COC(CNC(=O)c1nc2ccccc2s1)c1cccc(F)c1,test_scaffolds
COc1cccc2cc(C(=O)NCC(OC)c3cccc(F)c3)oc12,test_scaffolds
COC(CNC(=O)C1(c2cccs2)CC1)c1cccc(F)c1,test_scaffolds
COC(CNC(=O)C1(c2ccc(F)cc2)CC1)c1cccc(F)c1,test_scaffolds
COc1ccccc1C1(C(=O)NCC(OC)c2cccc(F)c2)CC1,test_scaffolds
COC(CNC(=O)c1cc(C2CC2)on1)c1cccc(F)c1,test_scaffolds
COC(CNC(=O)Nc1ccccc1)c1cccc(F)c1,test_scaffolds
COC(CNC(=O)Nc1ccc(F)cc1)c1cccc(F)c1,test_scaffolds
COC(CNC(=O)Nc1ccccc1F)c1cccc(F)c1,test_scaffolds
COC(CNC(=O)NCCc1ccccc1)c1cccc(F)c1,test_scaffolds
COc1cccc(NC(=O)NCC(OC)c2cccc(F)c2)c1,test_scaffolds
COc1ccc(NC(=O)NCC(OC)c2cccc(F)c2)cc1,test_scaffolds
COc1ccccc1NC(=O)NCC(OC)c1cccc(F)c1,test_scaffolds
COC(CNC(=O)Nc1c(F)cccc1F)c1cccc(F)c1,test_scaffolds
COc1ccc(NC(=O)NCC(OC)c2cccc(F)c2)cc1OC,test_scaffolds
COc1cc(NC(=O)NCC(OC)c2cccc(F)c2)cc(OC)c1,test_scaffolds
COc1cccc(NC(=O)NCC(OC)c2cccc(F)c2)c1OC,test_scaffolds
COc1ccc(NC(=O)NCC(OC)c2cccc(F)c2)c(OC)c1,test_scaffolds
COC(CNC(=O)c1cnccn1)c1ccccc1C,test_scaffolds
COC(CNC(=O)CCc1c(C)noc1C)c1ccccc1C,test_scaffolds
COC(CNC(=O)c1nc2ccccc2s1)c1ccccc1C,test_scaffolds
COC(CNC(=O)C1COc2ccccc2O1)c1ccccc1C,test_scaffolds
COC(CNC(=O)C1(c2cccs2)CC1)c1ccccc1C,test_scaffolds
COc1ccccc1C1(C(=O)NCC(OC)c2ccccc2C)CC1,test_scaffolds
COC(CNC(=O)Nc1ccccc1)c1ccccc1C,test_scaffolds
COc1cccc(NC(=O)NCC(OC)c2ccccc2C)c1,test_scaffolds
COc1ccc(NC(=O)NCC(OC)c2ccccc2C)cc1,test_scaffolds
COc1ccc(NC(=O)NCC(OC)c2ccccc2C)cc1OC,test_scaffolds
COc1cc(NC(=O)NCC(OC)c2ccccc2C)cc(OC)c1,test_scaffolds
COc1cccc(NC(=O)NCC(OC)c2ccccc2C)c1OC,test_scaffolds
COc1ccc(NC(=O)NCC(OC)c2ccccc2C)c(OC)c1,test_scaffolds
COc1cccc(C(CNC(=O)c2cnccn2)OC)c1,test_scaffolds
COc1cccc(C(CNC(=O)c2cc3ccccc3o2)OC)c1,test_scaffolds
COc1cccc(C(CNC(=O)c2nc3ccccc3s2)OC)c1,test_scaffolds
COc1cccc(C(CNC(=O)C2(c3cccs3)CC2)OC)c1,test_scaffolds
COc1cccc(C(CNC(=O)C2(c3ccc(F)cc3)CC2)OC)c1,test_scaffolds
COc1cccc(C(CNC(=O)c2cc(C3CC3)on2)OC)c1,test_scaffolds
COc1cccc(C(CNC(=O)Nc2ccccc2)OC)c1,test_scaffolds
COc1cccc(C(CNC(=O)Nc2ccccc2C)OC)c1,test_scaffolds
COc1cccc(C(CNC(=O)Nc2cccc(C)c2)OC)c1,test_scaffolds
COc1cccc(C(CNC(=O)Nc2ccc(C)cc2)OC)c1,test_scaffolds
COc1cccc(C(CNC(=O)Nc2ccc(F)cc2)OC)c1,test_scaffolds
COc1cccc(C(CNC(=O)Nc2ccccc2F)OC)c1,test_scaffolds
COc1cccc(NC(=O)NCC(OC)c2cccc(OC)c2)c1,test_scaffolds
COc1ccc(NC(=O)NCC(OC)c2cccc(OC)c2)cc1,test_scaffolds
COc1cccc(C(CNC(=O)Nc2ccccc2OC)OC)c1,test_scaffolds
COc1cccc(C(CNC(=O)Nc2c(F)cccc2F)OC)c1,test_scaffolds
COC(C)(CNC(=O)c1cnccn1)c1ccccc1F,test_scaffolds
COC(C)(CNC(=O)c1nc2ccccc2s1)c1ccccc1F,test_scaffolds
COC(C)(CNC(=O)C1(c2cccs2)CC1)c1ccccc1F,test_scaffolds
CCC(CNC(=O)c1cnccn1)(OC)c1ccccc1,test_scaffolds
CCC(CNC(=O)c1cc(C2CC2)on1)(OC)c1ccccc1,test_scaffolds
COC(C)(CNC(=O)c1cnccn1)c1cccc(Cl)c1,test_scaffolds
COC(C)(CNC(=O)c1cc(C2CC2)on1)c1cccc(Cl)c1,test_scaffolds
COC1(CNC(=O)c2ccncc2)C2CC3CC(C2)CC1C3,test_scaffolds
CC(C)NC(=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1,test_scaffolds
CC(C)CNC(=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1,test_scaffolds
CCC(C)NC(=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1,test_scaffolds
CCCCNC(=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1,test_scaffolds
O=C(NC1CCCC1)C1CCN(c2cc(-n3cncn3)ncn2)CC1,test_scaffolds
CCCNC(=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1,test_scaffolds
CC(NC(=O)C1CCN(c2cc(-n3cncn3)ncn2)CC1)C(N)=O,test_scaffolds
CC(C)NC(=O)C1CCCN(c2cc(-n3cncn3)ncn2)C1,test_scaffolds
CC(C)CNC(=O)C1CCCN(c2cc(-n3cncn3)ncn2)C1,test_scaffolds
CCC(C)NC(=O)C1CCCN(c2cc(-n3cncn3)ncn2)C1,test_scaffolds
CCCCNC(=O)C1CCCN(c2cc(-n3cncn3)ncn2)C1,test_scaffolds
CCCNC(=O)C1CCCN(c2cc(-n3cncn3)ncn2)C1,test_scaffolds
O=C(NCC1CC1)C1CCCN(c2cc(-n3cncn3)ncn2)C1,test_scaffolds
CC(NC(=O)C1CCCN(c2cc(-n3cncn3)ncn2)C1)C(N)=O,test_scaffolds
O=C(C1CCN(c2ccc(-n3cncn3)nn2)CC1)N1CCCCC1,test_scaffolds
O=C(C1CCCO1)N1CCN(c2nc(-c3ccsc3)cs2)CC1,test_scaffolds
O=C(C1CCCC1)N1CCN(c2nc(-c3ccsc3)cs2)CC1,test_scaffolds
CC1CCN(C(=O)CSc2nnc(C3CCCCC3)n2N)CC1,test_scaffolds
COCc1cc(C)c2c(N)c(C(=O)C3CC3)sc2n1,test_scaffolds
Cn1ccn(-c2cc(O)c(Cl)cc2Cl)c1=O,test_scaffolds
O=C1COc2ccc(C(=O)Nc3cccc(O)c3)cc2N1,test_scaffolds
CC(c1ccncc1)(c1ccc(O)cc1)c1ccc(O)cc1,test_scaffolds
N#Cc1cnc2scc(Br)c2c1Br,test_scaffolds
CC1(C)CC(=O)N2CCc3cc(Br)c(O)c1c32,test_scaffolds
CC1=C(c2ccccc2)C2C=CC=CC2n2nccc21,test_scaffolds
CC(=O)Oc1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
CC(=O)Oc1cn(Cc2ccccc2)c2ccc(C#N)cc12,test_scaffolds
CC(=O)Oc1cn(Cc2ccccc2)c2ccc(F)cc12,test_scaffolds
COc1ccc2c(c1)c(OC(C)=O)cn2Cc1ccccc1,test_scaffolds
COc1cccc2c(OC(C)=O)cn(Cc3ccccc3)c12,test_scaffolds
O=C(CCC(=O)c1ccc(Cl)cc1)NC1CCC(O)CC1,test_scaffolds
c1ccc(-c2noc(-c3cc(-c4ccco4)[nH]n3)n2)cc1,test_scaffolds
COc1ccc(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)cc1,test_scaffolds
COc1ccc(OC)c(C2CC(=O)Nc3nc(C)[nH]c(=O)c32)c1,test_scaffolds
NC(c1ccc2cc(O)ccc2c1)c1nc2c(s1)CCC2,test_scaffolds
COc1cccc2c1C(c1ccc3c(c1)CCO3)NCC2,test_scaffolds
COc1ccc2c(c1)C(c1ccc3c(c1)CCO3)NCC2,test_scaffolds
COc1c(O)ccc2c1C(c1ccc3c(c1)CCO3)NCC2,test_scaffolds
COc1c(O)ccc2c1C(c1ccc3[nH]ccc3c1)NCC2,test_scaffolds
COC(=O)c1ccc2c(c1)C(CCc1ccccc1)NCC2,test_scaffolds
COc1ccc(-n2cnc3c2N=C(O)CC3c2cccnc2)cc1,test_scaffolds
COc1cc(O)c2c(c1)C(c1ccc3[nH]ccc3c1)NCC2,test_scaffolds
Oc1ccc2c(c1F)C(c1ccc3c(c1)CCO3)NCC2,test_scaffolds
Oc1ccc2c(c1F)C(c1ccc3[nH]ccc3c1)NCC2,test_scaffolds
COc1ccc2c(c1F)C(CCc1ccccc1)NCC2,test_scaffolds
COc1ccc2c(c1F)C(c1ccc3c(c1)CCO3)NCC2,test_scaffolds
COc1cc2c(cc1F)CCNC2c1ccc2c(c1)CCO2,test_scaffolds
c1ccn2ncc(C3NCCc4ccc5c(c43)OCO5)c2c1,test_scaffolds
CC(=O)Nc1ccc2c(c1)C(C=Cc1ccccc1)NCC2,test_scaffolds
Fc1cc(F)c2c(c1F)C(CCc1ccccc1)NCC2,test_scaffolds
Fc1cc2c(c(F)c1F)C(CCc1ccccc1)NCC2,test_scaffolds
COc1c(F)ccc2c1C(CCc1ccccc1)NCC2,test_scaffolds
COc1c(F)ccc2c1C(c1ccc3c(c1)CCO3)NCC2,test_scaffolds
COc1cc2c(cc1F)C(c1ccc3c(c1)CCO3)NCC2,test_scaffolds
Fc1cc2c(c(F)c1F)CCNC2CCc1ccccc1,test_scaffolds
COc1cc(F)c2c(c1)C(CCc1ccccc1)NCC2,test_scaffolds
COc1cc(F)c2c(c1)C(c1ccc3c(c1)CCO3)NCC2,test_scaffolds
Oc1ccc(F)c2c1CCNC2c1ccc2c(c1)CCO2,test_scaffolds
Oc1cc(F)c2c(c1)C(c1ccc3c(c1)CCO3)NCC2,test_scaffolds
Oc1cc(F)c2c(c1)C(c1ccc3[nH]ccc3c1)NCC2,test_scaffolds
Nc1cc(F)cc2c1CCNC2c1ccc2[nH]ccc2c1,test_scaffolds
Oc1ccc(CCC2NCCc3cccc(Cl)c32)cc1,test_scaffolds
Oc1ccc(CCC2NCCc3cc(Cl)ccc32)cc1,test_scaffolds
OC(Cc1ccccc1)C1NCCc2cccc(Cl)c21,test_scaffolds
OC(Cc1ccccc1)C1NCCc2cc(Cl)ccc21,test_scaffolds
COc1cc(C=CC2NCCc3ccc(O)cc32)ccc1O,test_scaffolds
COc1ccc(CCC2NCCc3ccc(F)cc32)cc1,test_scaffolds
COc1cc(C=CC2NCCc3ccc(F)cc32)ccc1O,test_scaffolds
Fc1ccc2c(c1)C(CCCOc1ccccc1)NCC2,test_scaffolds
COc1ccc(CCC2NCCc3c(F)cccc32)cc1,test_scaffolds
COc1cc(C=CC2NCCc3c(F)cccc32)ccc1O,test_scaffolds
Fc1cccc2c1CCNC2CCCOc1ccccc1,test_scaffolds
COc1cccc2c1CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
COc1cccc2c1CCNC2C(O)Cc1ccccc1,test_scaffolds
COc1cccc2c1C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
COc1ccc2c(c1)CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
COc1cccc2c1C(c1cnc3ccccc3c1)NCC2,test_scaffolds
COc1cccc2c1C(C(O)Cc1ccccc1)NCC2,test_scaffolds
COc1ccc2c(c1)CCNC2C(O)Cc1ccccc1,test_scaffolds
Oc1cc(O)c2c(c1)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
Oc1cc(O)c2c(c1)C(c1cnc3ccccc3c1)NCC2,test_scaffolds
Oc1cc(O)c2c(c1)C(C(O)Cc1ccccc1)NCC2,test_scaffolds
C=C(Cc1ccccc1)C1NCCc2c(O)cc(O)cc21,test_scaffolds
Oc1ccc(CCC2NCCc3ccc(Cl)cc32)cc1,test_scaffolds
OC(Cc1ccccc1)C1NCCc2ccc(Cl)cc21,test_scaffolds
Oc1ccc(CCC2NCCc3c(Cl)cccc32)cc1,test_scaffolds
OC(Cc1ccccc1)C1NCCc2c(Cl)cccc21,test_scaffolds
Cc1ncnc(C)c1C1NCCc2c1ccc1ccccc21,test_scaffolds
CC(=O)N1CCCC1C1NCCc2c1ccc1ccccc21,test_scaffolds
COc1ccc(OC)c2c1CCNC2C(=O)c1ccccc1,test_scaffolds
COc1ccc(OC)c2c1CCNC2Cc1cccs1,test_scaffolds
CCOc1c(O)ccc2c1C(C(=O)c1ccccc1)NCC2,test_scaffolds
CCOc1cc2c(cc1O)C(C(=O)c1ccccc1)NCC2,test_scaffolds
CCOc1c(O)ccc2c1C(Cc1cccs1)NCC2,test_scaffolds
COc1ccc2c(c1OC)C(C(=O)c1ccccc1)NCC2,test_scaffolds
COc1cc2c(cc1OC)C(C(=O)c1ccccc1)NCC2,test_scaffolds
COc1ccc2c(c1OC)C(Cc1cccs1)NCC2,test_scaffolds
COc1ccc2c(c1OC)CCNC2C(=O)c1ccccc1,test_scaffolds
COc1ccc2c(c1OC)CCNC2Cc1cccs1,test_scaffolds
CCOc1cccc2c1CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
CCOc1cccc2c1CCNC2C(=O)c1ccccc1,test_scaffolds
CCOc1cccc2c1CCNC2C(O)Cc1ccccc1,test_scaffolds
COc1cc(C=CC2NCCc3ccccc32)ccc1O,test_scaffolds
CC(=O)NC(Cc1ccccc1)C1NCCc2ccccc21,test_scaffolds
COc1ccc2c(c1)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
COc1ccc2c(c1)C(c1cnc3ccccc3c1)NCC2,test_scaffolds
COc1ccc2c(c1)C(C(O)Cc1ccccc1)NCC2,test_scaffolds
CCOc1ccc2c(c1)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
CCOc1ccc2c(c1)C(C(=O)c1ccccc1)NCC2,test_scaffolds
CCOc1ccc2c(c1)C(C(O)Cc1ccccc1)NCC2,test_scaffolds
CCOc1cccc2c1C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
CCOc1ccc2c(c1)CCNC2c1ccc2[nH]nnc2c1,test_scaffolds
CCOc1cccc2c1C(C(=O)c1ccccc1)NCC2,test_scaffolds
CCOc1ccc2c(c1)CCNC2C(=O)c1ccccc1,test_scaffolds
CCOc1cccc2c1C(C(O)Cc1ccccc1)NCC2,test_scaffolds
CCOc1ccc2c(c1)CCNC2C(O)Cc1ccccc1,test_scaffolds
O=c1cc[nH]c(C2NCCc3ccc4c(c32)OCCO4)c1,test_scaffolds
O=c1cc(C2NCCc3cc4c(cc32)OCCO4)cc[nH]1,test_scaffolds
COc1cc(C=CC2NCCc3c(O)cccc32)ccc1O,test_scaffolds
CN(C)c1ccc2c(c1)C(C(=O)c1ccccc1)NCC2,test_scaffolds
COc1c(O)ccc2c1C(C=Cc1ccc(O)cc1)NCC2,test_scaffolds
COc1c(O)ccc2c1C(C=Cc1cccc(O)c1)NCC2,test_scaffolds
COc1c(O)ccc2c1C(C=Cc1ccccc1F)NCC2,test_scaffolds
COc1c(O)ccc2c1C(C=Cc1ccccc1O)NCC2,test_scaffolds
COc1c(O)ccc2c1C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
COc1c(O)ccc2c1C(C(=O)c1ccccc1)NCC2,test_scaffolds
COc1cc2c(cc1O)C(C(=O)c1ccccc1)NCC2,test_scaffolds
COc1c(O)ccc2c1C(C(O)Cc1ccccc1)NCC2,test_scaffolds
C=C(Cc1ccccc1)C1NCCc2cc(OC)c(O)cc21,test_scaffolds
COC(=O)c1ccc2c(c1)C(C(=O)c1ccccc1)NCC2,test_scaffolds
COc1cc(OC)c2c(c1)C(C(=O)c1ccccc1)NCC2,test_scaffolds
COc1cc(OC)c2c(c1)C(Cc1cccs1)NCC2,test_scaffolds
O=C(c1ccccc1)C1NCCc2c(O)ccc(Cl)c21,test_scaffolds
COc1cc2c(cc1O)CCNC2C(=O)c1ccccc1,test_scaffolds
C=C(Cc1ccccc1)C1NCCc2cc(O)c(OC)cc21,test_scaffolds
COc1cc(O)c2c(c1)C(c1ccc3[nH]nnc3c1)NCC2,test_scaffolds
COc1cc(O)c2c(c1)C(C(=O)c1ccccc1)NCC2,test_scaffolds
COc1cc(O)c2c(c1)C(C(O)Cc1ccccc1)NCC2,test_scaffolds
COCCC1NCCc2ccc(Oc3ccc(C)cc3)cc21,test_scaffolds
Cc1ccc(Oc2ccc3c(c2)C(C(O)CO)NCC3)cc1,test_scaffolds
N#CCC1NCCc2ccc(Oc3ccc(F)cc3)cc21,test_scaffolds
CNCC1NCCc2ccc(Oc3ccc(F)cc3)cc21,test_scaffolds
CC(=O)NCC1NCCc2ccc(Oc3ccccc3)cc21,test_scaffolds
c1ccc(Oc2ccc3c(c2)C(c2nc[nH]n2)NCC3)cc1,test_scaffolds
OCC(O)C1NCCc2ccc(Oc3ccccc3)cc21,test_scaffolds
Oc1ccc(CCC2NCCc3c(F)cc(F)cc32)cc1,test_scaffolds
Fc1cc(F)c2c(c1)C(c1cnc3ccccc3c1)NCC2,test_scaffolds
OC(Cc1ccccc1)C1NCCc2c(F)cc(F)cc21,test_scaffolds
Fc1cc(F)c2c(c1)C(CCc1ccccc1F)NCC2,test_scaffolds
Oc1ccc(CCC2NCCc3c(F)ccc(F)c32)cc1,test_scaffolds
Fc1ccc(F)c2c1CCNC2c1cnc2ccccc2c1,test_scaffolds
OC(Cc1ccccc1)C1NCCc2c(F)ccc(F)c21,test_scaffolds
Fc1ccccc1CCC1NCCc2c(F)ccc(F)c21,test_scaffolds
Oc1ccc(CCC2NCCc3ccc(F)c(F)c32)cc1,test_scaffolds
Oc1ccc(CCC2NCCc3cc(F)c(F)cc32)cc1,test_scaffolds
Fc1ccc2c(c1F)C(c1cnc3ccccc3c1)NCC2,test_scaffolds
Fc1cc2c(cc1F)C(c1cnc3ccccc3c1)NCC2,test_scaffolds
OC(Cc1ccccc1)C1NCCc2ccc(F)c(F)c21,test_scaffolds
OC(Cc1ccccc1)C1NCCc2cc(F)c(F)cc21,test_scaffolds
Fc1ccccc1CCC1NCCc2ccc(F)c(F)c21,test_scaffolds
Fc1cc2c(cc1F)C(CCc1ccccc1F)NCC2,test_scaffolds
COc1ccc(CCC2NCCc3cccc(F)c32)cc1,test_scaffolds
COc1ccc(CCC2NCCc3cc(F)ccc32)cc1,test_scaffolds
COc1cc(C=CC2NCCc3cccc(F)c32)ccc1O,test_scaffolds
COc1cc(C=CC2NCCc3cc(F)ccc32)ccc1O,test_scaffolds
Fc1cccc2c1C(CCCOc1ccccc1)NCC2,test_scaffolds
Fc1ccc2c(c1)CCNC2CCCOc1ccccc1,test_scaffolds
CCOc1ccc2c(c1O)CCNC2C(=O)c1ccccc1,test_scaffolds
CCOc1ccc2c(c1O)CCNC2Cc1cccs1,test_scaffolds
Cc1cc(C)nc(-n2[nH]c(C)c(CCC(C)C)c2=O)n1,test_scaffolds
Nn1c(=O)c(Cc2ccc(F)cc2)nn2c(=O)c3ccccc3nc12,test_scaffolds
CCS(=O)(=O)c1ccc2nc(NC3CCCC3)sc2c1,test_scaffolds
Cc1c(-c2ccc3ccccc3n2)ccc2nc(N)nn12,test_scaffolds
COC1CCC(c2ccc3c(c2)OCO3)n2nc(N)nc21,test_scaffolds
Nc1ccc(C(=O)NCc2nc(Cc3ccc(Cl)cc3)n[nH]2)cc1,test_scaffolds
Nc1ccc(C(=O)NCc2nc(Cc3ccccc3Cl)n[nH]2)cc1,test_scaffolds
Nc1ccc2ccnc(Nc3ccc4c(c3)OCCO4)c2c1,test_scaffolds
Nc1cccc2c(Nc3ccc4c(c3)OCCO4)nccc12,test_scaffolds
Nc1ccc2ccnc(C(=O)NCC3CCCO3)c2c1,test_scaffolds
Nc1ccc2ccnc(C(=O)NCc3ccccc3)c2c1,test_scaffolds
CC(NC(=O)c1nccc2ccc(N)cc12)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1nccc2ccc(N)cc12,test_scaffolds
Nc1ccc2ccnc(C(=O)NCc3ccccc3F)c2c1,test_scaffolds
Nc1ccc2ccnc(C(=O)NCc3ccc(F)cc3)c2c1,test_scaffolds
CN(CCc1ccncc1)C(=O)c1nccc2ccc(N)cc12,test_scaffolds
COc1ccccc1CNC(=O)c1nccc2ccc(N)cc12,test_scaffolds
COc1ccc(CNC(=O)c2nccc3ccc(N)cc23)cc1,test_scaffolds
Nc1ccc2ccnc(C(=O)NCc3ccccc3Cl)c2c1,test_scaffolds
Nc1ccc2ccnc(C(=O)NCc3ccc(Cl)cc3)c2c1,test_scaffolds
COc1ccc(C(C)NC(=O)c2nccc3ccc(N)cc23)cc1,test_scaffolds
Nc1ccc2c(C(=O)NCC3CCCO3)nccc2c1,test_scaffolds
Nc1ccc2c(C(=O)NCc3ccccc3)nccc2c1,test_scaffolds
CC(NC(=O)c1nccc2cc(N)ccc12)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1nccc2cc(N)ccc12,test_scaffolds
Nc1ccc2c(C(=O)NCc3ccccc3F)nccc2c1,test_scaffolds
Nc1ccc2c(C(=O)NCc3ccc(F)cc3)nccc2c1,test_scaffolds
CN(CCc1ccncc1)C(=O)c1nccc2cc(N)ccc12,test_scaffolds
COc1ccccc1CNC(=O)c1nccc2cc(N)ccc12,test_scaffolds
COc1ccc(CNC(=O)c2nccc3cc(N)ccc23)cc1,test_scaffolds
Nc1ccc2c(C(=O)NCc3ccccc3Cl)nccc2c1,test_scaffolds
Nc1ccc2c(C(=O)NCc3ccc(Cl)cc3)nccc2c1,test_scaffolds
COc1ccc(C(C)NC(=O)c2nccc3cc(N)ccc23)cc1,test_scaffolds
CC(NC(=O)c1nccc2c(N)cccc12)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1nccc2c(N)cccc12,test_scaffolds
Nc1cccc2c(C(=O)NCc3ccccc3F)nccc12,test_scaffolds
Nc1cccc2c(C(=O)NCc3ccc(F)cc3)nccc12,test_scaffolds
CN(CCc1ccncc1)C(=O)c1nccc2c(N)cccc12,test_scaffolds
COc1ccccc1CNC(=O)c1nccc2c(N)cccc12,test_scaffolds
COc1ccc(CNC(=O)c2nccc3c(N)cccc23)cc1,test_scaffolds
Nc1cccc2c(C(=O)NCc3ccccc3Cl)nccc12,test_scaffolds
Nc1cccc2c(C(=O)NCc3ccc(Cl)cc3)nccc12,test_scaffolds
COc1ccc(C(C)NC(=O)c2nccc3c(N)cccc23)cc1,test_scaffolds
COc1cc2c(C(=O)Nc3cccnc3)nccc2c(N)c1OC,test_scaffolds
COc1cc(N)c2ccnc(C(=O)Nc3cccnc3)c2c1OC,test_scaffolds
COc1cc(N)c2c(C(=O)Nc3cccnc3)nccc2c1OC,test_scaffolds
Nc1cccc2ccnc(C(=O)NCC3CCCO3)c12,test_scaffolds
Nc1cccc2ccnc(C(=O)NCc3ccccc3)c12,test_scaffolds
CC(NC(=O)c1nccc2cccc(N)c12)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1nccc2cccc(N)c12,test_scaffolds
Nc1cccc2ccnc(C(=O)NCc3ccccc3F)c12,test_scaffolds
Nc1cccc2ccnc(C(=O)NCc3ccc(F)cc3)c12,test_scaffolds
CN(CCc1ccncc1)C(=O)c1nccc2cccc(N)c12,test_scaffolds
COc1ccccc1CNC(=O)c1nccc2cccc(N)c12,test_scaffolds
COc1ccc(CNC(=O)c2nccc3cccc(N)c23)cc1,test_scaffolds
Nc1cccc2ccnc(C(=O)NCc3ccccc3Cl)c12,test_scaffolds
Nc1cccc2ccnc(C(=O)NCc3ccc(Cl)cc3)c12,test_scaffolds
COc1ccc(C(C)NC(=O)c2nccc3cccc(N)c23)cc1,test_scaffolds
COc1ccc(N)c2c(C(=O)Nc3cccnc3)nccc12,test_scaffolds
COc1ccc(N)c2c(C(=O)NCC3CCCO3)nccc12,test_scaffolds
COc1ccc(N)c2c(C(=O)NCc3ccccc3)nccc12,test_scaffolds
COc1ccc(N)c2c(C(=O)NC(C)c3ccccc3)nccc12,test_scaffolds
COc1ccc(N)c2c(C(=O)N(C)Cc3ccccc3)nccc12,test_scaffolds
COc1ccc(N)c2c(C(=O)NCc3ccccc3F)nccc12,test_scaffolds
COc1ccc(N)c2c(C(=O)NCc3ccc(F)cc3)nccc12,test_scaffolds
Cc1cc(N)c2ccnc(C(=O)Nc3cccnc3)c2c1,test_scaffolds
Cc1cc(N)c2ccnc(C(=O)NCC3CCCO3)c2c1,test_scaffolds
Cc1cc(N)c2ccnc(C(=O)NCc3ccccc3)c2c1,test_scaffolds
Cc1cc(N)c2ccnc(C(=O)NC(C)c3ccccc3)c2c1,test_scaffolds
Cc1cc(N)c2ccnc(C(=O)N(C)Cc3ccccc3)c2c1,test_scaffolds
Cc1cc(N)c2ccnc(C(=O)NCc3ccccc3F)c2c1,test_scaffolds
Cc1cc(N)c2ccnc(C(=O)NCc3ccc(F)cc3)c2c1,test_scaffolds
Cc1cc(N)c2ccnc(C(=O)N(C)CCc3ccncc3)c2c1,test_scaffolds
COc1ccccc1CNC(=O)c1nccc2c(N)cc(C)cc12,test_scaffolds
COc1ccc(CNC(=O)c2nccc3c(N)cc(C)cc23)cc1,test_scaffolds
Cc1cc(N)c2ccnc(C(=O)NCc3ccccc3Cl)c2c1,test_scaffolds
Cc1cc(N)c2ccnc(C(=O)NCc3ccc(Cl)cc3)c2c1,test_scaffolds
Nc1cc(F)cc2c(C(=O)Nc3cccnc3)nccc12,test_scaffolds
Nc1cc(F)cc2c(C(=O)NCC3CCCO3)nccc12,test_scaffolds
Nc1cc(F)cc2c(C(=O)NCc3ccccc3)nccc12,test_scaffolds
CC(NC(=O)c1nccc2c(N)cc(F)cc12)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1nccc2c(N)cc(F)cc12,test_scaffolds
Nc1cc(F)cc2c(C(=O)NCc3ccccc3F)nccc12,test_scaffolds
Nc1cc(F)cc2c(C(=O)NCc3ccc(F)cc3)nccc12,test_scaffolds
CN(CCc1ccncc1)C(=O)c1nccc2c(N)cc(F)cc12,test_scaffolds
COc1ccccc1CNC(=O)c1nccc2c(N)cc(F)cc12,test_scaffolds
COc1ccc(CNC(=O)c2nccc3c(N)cc(F)cc23)cc1,test_scaffolds
Nc1cc(F)cc2c(C(=O)NCc3ccccc3Cl)nccc12,test_scaffolds
Nc1cc(F)cc2c(C(=O)NCc3ccc(Cl)cc3)nccc12,test_scaffolds
Nc1cc(Cl)cc2c(C(=O)Nc3cccnc3)nccc12,test_scaffolds
Nc1cc(Cl)cc2c(C(=O)NCC3CCCO3)nccc12,test_scaffolds
Nc1cc(Cl)cc2c(C(=O)NCc3ccccc3)nccc12,test_scaffolds
CC(NC(=O)c1nccc2c(N)cc(Cl)cc12)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1nccc2c(N)cc(Cl)cc12,test_scaffolds
Nc1cc(Cl)cc2c(C(=O)NCc3ccccc3F)nccc12,test_scaffolds
Nc1cc(Cl)cc2c(C(=O)NCc3ccc(F)cc3)nccc12,test_scaffolds
Cc1ccc2c(C(=O)Nc3cccnc3)nccc2c1N,test_scaffolds
Cc1ccc2c(C(=O)NCC3CCCO3)nccc2c1N,test_scaffolds
Cc1ccc2c(C(=O)NCc3ccccc3)nccc2c1N,test_scaffolds
Cc1ccc2c(C(=O)NC(C)c3ccccc3)nccc2c1N,test_scaffolds
Cc1ccc2c(C(=O)N(C)Cc3ccccc3)nccc2c1N,test_scaffolds
Cc1ccc2c(C(=O)NCc3ccccc3F)nccc2c1N,test_scaffolds
Cc1ccc2c(C(=O)NCc3ccc(F)cc3)nccc2c1N,test_scaffolds
Cc1ccc2c(C(=O)N(C)CCc3ccncc3)nccc2c1N,test_scaffolds
COc1ccccc1CNC(=O)c1nccc2c(N)c(C)ccc12,test_scaffolds
COc1ccc(CNC(=O)c2nccc3c(N)c(C)ccc23)cc1,test_scaffolds
Cc1ccc2c(C(=O)NCc3ccccc3Cl)nccc2c1N,test_scaffolds
Cc1ccc2c(C(=O)NCc3ccc(Cl)cc3)nccc2c1N,test_scaffolds
Nc1ccc(F)c2ccnc(C(=O)Nc3cccnc3)c12,test_scaffolds
Nc1ccc(F)c2ccnc(C(=O)NCC3CCCO3)c12,test_scaffolds
Nc1ccc(F)c2ccnc(C(=O)NCc3ccccc3)c12,test_scaffolds
CC(NC(=O)c1nccc2c(F)ccc(N)c12)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1nccc2c(F)ccc(N)c12,test_scaffolds
Nc1ccc(F)c2ccnc(C(=O)NCc3ccccc3F)c12,test_scaffolds
Nc1ccc(F)c2ccnc(C(=O)NCc3ccc(F)cc3)c12,test_scaffolds
CN(CCc1ccncc1)C(=O)c1nccc2c(F)ccc(N)c12,test_scaffolds
COc1ccccc1CNC(=O)c1nccc2c(F)ccc(N)c12,test_scaffolds
COc1ccc(CNC(=O)c2nccc3c(F)ccc(N)c23)cc1,test_scaffolds
Nc1ccc(F)c2ccnc(C(=O)NCc3ccccc3Cl)c12,test_scaffolds
Nc1ccc(F)c2ccnc(C(=O)NCc3ccc(Cl)cc3)c12,test_scaffolds
Nc1c(Cl)ccc2c(C(=O)Nc3cccnc3)nccc12,test_scaffolds
Nc1c(Cl)ccc2c(C(=O)NCC3CCCO3)nccc12,test_scaffolds
Nc1c(Cl)ccc2c(C(=O)NCc3ccccc3)nccc12,test_scaffolds
CC(NC(=O)c1nccc2c(N)c(Cl)ccc12)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1nccc2c(N)c(Cl)ccc12,test_scaffolds
Nc1c(Cl)ccc2c(C(=O)NCc3ccccc3F)nccc12,test_scaffolds
Nc1c(Cl)ccc2c(C(=O)NCc3ccc(F)cc3)nccc12,test_scaffolds
Cc1ccc(N)c2ccnc(C(=O)Nc3cccnc3)c12,test_scaffolds
Cc1ccc(N)c2ccnc(C(=O)NCC3CCCO3)c12,test_scaffolds
Cc1ccc(N)c2ccnc(C(=O)NCc3ccccc3)c12,test_scaffolds
Cc1ccc(N)c2ccnc(C(=O)NC(C)c3ccccc3)c12,test_scaffolds
Cc1ccc(N)c2ccnc(C(=O)N(C)Cc3ccccc3)c12,test_scaffolds
Cc1ccc(N)c2ccnc(C(=O)NCc3ccccc3F)c12,test_scaffolds
Cc1ccc(N)c2ccnc(C(=O)NCc3ccc(F)cc3)c12,test_scaffolds
Cc1ccc(N)c2ccnc(C(=O)N(C)CCc3ccncc3)c12,test_scaffolds
COc1ccccc1CNC(=O)c1nccc2c(N)ccc(C)c12,test_scaffolds
COc1ccc(CNC(=O)c2nccc3c(N)ccc(C)c23)cc1,test_scaffolds
Cc1ccc(N)c2ccnc(C(=O)NCc3ccccc3Cl)c12,test_scaffolds
Cc1ccc(N)c2ccnc(C(=O)NCc3ccc(Cl)cc3)c12,test_scaffolds
Nc1ccc(F)c2c(C(=O)Nc3cccnc3)nccc12,test_scaffolds
Nc1ccc(F)c2c(C(=O)NCC3CCCO3)nccc12,test_scaffolds
Nc1ccc(F)c2c(C(=O)NCc3ccccc3)nccc12,test_scaffolds
CC(NC(=O)c1nccc2c(N)ccc(F)c12)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1nccc2c(N)ccc(F)c12,test_scaffolds
Nc1ccc(F)c2c(C(=O)NCc3ccccc3F)nccc12,test_scaffolds
Nc1ccc(F)c2c(C(=O)NCc3ccc(F)cc3)nccc12,test_scaffolds
CN(CCc1ccncc1)C(=O)c1nccc2c(N)ccc(F)c12,test_scaffolds
COc1ccccc1CNC(=O)c1nccc2c(N)ccc(F)c12,test_scaffolds
COc1ccc(CNC(=O)c2nccc3c(N)ccc(F)c23)cc1,test_scaffolds
Nc1ccc(F)c2c(C(=O)NCc3ccccc3Cl)nccc12,test_scaffolds
Nc1ccc(F)c2c(C(=O)NCc3ccc(Cl)cc3)nccc12,test_scaffolds
Nc1ccc(Cl)c2c(C(=O)Nc3cccnc3)nccc12,test_scaffolds
Nc1ccc(Cl)c2c(C(=O)NCC3CCCO3)nccc12,test_scaffolds
Nc1ccc(Cl)c2c(C(=O)NCc3ccccc3)nccc12,test_scaffolds
CC(NC(=O)c1nccc2c(N)ccc(Cl)c12)c1ccccc1,test_scaffolds
CN(Cc1ccccc1)C(=O)c1nccc2c(N)ccc(Cl)c12,test_scaffolds
Nc1ccc(Cl)c2c(C(=O)NCc3ccccc3F)nccc12,test_scaffolds
Nc1ccc(Cl)c2c(C(=O)NCc3ccc(F)cc3)nccc12,test_scaffolds
Cc1cc2c(N)cccc2c(C(=O)Nc2cccnc2)n1,test_scaffolds
Cc1cc2c(N)cccc2c(C(=O)NCC2CCCO2)n1,test_scaffolds
Cc1cc2c(N)cccc2c(C(=O)NCc2ccccc2)n1,test_scaffolds
Cc1cc2c(N)cccc2c(C(=O)NC(C)c2ccccc2)n1,test_scaffolds
Cc1cc2c(N)cccc2c(C(=O)N(C)Cc2ccccc2)n1,test_scaffolds
Cc1cc2c(N)cccc2c(C(=O)NCc2ccccc2F)n1,test_scaffolds
Cc1cc2c(N)cccc2c(C(=O)NCc2ccc(F)cc2)n1,test_scaffolds
Cc1cc2c(N)cccc2c(C(=O)N(C)CCc2ccncc2)n1,test_scaffolds
COc1ccccc1CNC(=O)c1nc(C)cc2c(N)cccc12,test_scaffolds
COc1ccc(CNC(=O)c2nc(C)cc3c(N)cccc23)cc1,test_scaffolds
Cc1cc2c(N)cccc2c(C(=O)NCc2ccccc2Cl)n1,test_scaffolds
Cc1cc2c(N)cccc2c(C(=O)NCc2ccc(Cl)cc2)n1,test_scaffolds
Cc1cnc(C(=O)Nc2cccnc2)c2cccc(N)c12,test_scaffolds
Cc1cnc(C(=O)NCC2CCCO2)c2cccc(N)c12,test_scaffolds
Cc1cnc(C(=O)NCc2ccccc2)c2cccc(N)c12,test_scaffolds
Cc1cnc(C(=O)NC(C)c2ccccc2)c2cccc(N)c12,test_scaffolds
Cc1cnc(C(=O)N(C)Cc2ccccc2)c2cccc(N)c12,test_scaffolds
Cc1cnc(C(=O)NCc2ccccc2F)c2cccc(N)c12,test_scaffolds
Cc1cnc(C(=O)NCc2ccc(F)cc2)c2cccc(N)c12,test_scaffolds
Cc1cnc(C(=O)N(C)CCc2ccncc2)c2cccc(N)c12,test_scaffolds
COc1ccccc1CNC(=O)c1ncc(C)c2c(N)cccc12,test_scaffolds
COc1ccc(CNC(=O)c2ncc(C)c3c(N)cccc23)cc1,test_scaffolds
Cc1cnc(C(=O)NCc2ccccc2Cl)c2cccc(N)c12,test_scaffolds
Cc1cnc(C(=O)NCc2ccc(Cl)cc2)c2cccc(N)c12,test_scaffolds
CCN(CC)c1ncc(NC2CC2)c2c(F)cc(F)cc12,test_scaffolds
CN(CCO)c1ncc(NC2CC2)c2c(F)cc(F)cc12,test_scaffolds
CN(C)c1ncc(NC2CC2)c2c(F)c(F)c(F)cc12,test_scaffolds
CN(C)c1ncc(NC2CC2)c2cc(F)c(F)c(F)c12,test_scaffolds
CCOc1nccc2cccc(NCc3ccncc3)c12,test_scaffolds
CC(C)Oc1nccc2cccc(NCc3ccncc3)c12,test_scaffolds
CNc1cccc2ccnc(OC(=O)c3ccc(O)cc3)c12,test_scaffolds
CNc1ccc2ccnc(OC(=O)c3ccc(O)cc3)c2c1,test_scaffolds
CNc1ccc2c(OC(=O)c3ccc(O)cc3)nccc2c1,test_scaffolds
FC(F)(F)COc1nccc2c(NC3CC3)cccc12,test_scaffolds
CNc1cccc2c(OC(=O)c3ccc(O)cc3)nccc12,test_scaffolds
COC(=O)CCc1cc(Cl)cc2ccc(C)nc12,test_scaffolds
COC(=O)CCc1cccc2c(Cl)cc(C)nc12,test_scaffolds
COC(=O)CCc1ccc(OC)c2nc(C)cc(Cl)c12,test_scaffolds
COC(=O)CCc1c(OC)ccc2nc(C)cc(Cl)c12,test_scaffolds
COC(=O)CCc1cc(F)cc2c(Cl)cc(C)nc12,test_scaffolds
Cc1cc(CCC(N)=O)c2c(F)ccc(F)c2n1,test_scaffolds
Cc1cc(CCC(N)=O)c2cc(F)cc(F)c2n1,test_scaffolds
COC(=O)C(C)Oc1ccc(Cl)c2c(C)ccnc12,test_scaffolds
Brc1c(OCc2nccs2)ccc2cnccc12,test_scaffolds
COc1cc(C)nc2c(Br)cc(F)cc12,test_scaffolds
c1cc2ccc(NCCCN3CCOCC3)cc2cn1,test_scaffolds
COC(=O)C1CCCN(c2ccc3cnccc3c2)C1,test_scaffolds
COC(=O)C1CCN(c2ccc3cnccc3c2)CC1,test_scaffolds
c1ccc(CN2CCN(c3cccc4ccncc34)CC2)cc1,test_scaffolds
COC(=O)C1CCCN1c1c(OC)ccc2ccncc12,test_scaffolds
COc1ccc2ccncc2c1N1CCN(Cc2ccccc2)CC1,test_scaffolds
COc1ccc2cnccc2c1N1CCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2cn1,test_scaffolds
Cc1cncc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c12,test_scaffolds
Cc1ccc(Cl)cc1-n1ncc2c1CCCC2CC#N,test_scaffolds
N#CCC1CCCc2c1cnn2-c1ccc(F)c(Cl)c1,test_scaffolds
N#CCC1CCCc2c1cnn2-c1ccc(F)c(F)c1F,test_scaffolds
CCc1nn(-c2ccccc2)c2c1C(CC#N)CCC2,test_scaffolds
CN1CCc2ncc(Br)c(C#N)c2C1,test_scaffolds
N#Cc1c(Br)c(N)nc2c1CCCC2,test_scaffolds
N#Cc1cc(C2CCC2)nc(N)c1Br,test_scaffolds
NCC(=O)c1nc2cc(Br)ccc2o1,test_scaffolds
Cc1n[nH]c2nc(C(F)(F)F)c3c(c12)CNCC3,test_scaffolds
Cn1ncc2c3c(c(C(F)(F)F)nc21)CCNC3,test_scaffolds
COc1nc2c(cc1Br)CN(C)CC2,test_scaffolds
Cc1nn(C)c2nc(C(C)(C)C)c3c(c12)CNCC3,test_scaffolds
CC(=O)N1CCCC(=O)c2ccc3c(c21)OC(C)C3,test_scaffolds
O=C1CC(c2ccccc2)NC1CN1CCOCC1,test_scaffolds
O=C1COc2c(Cl)cc(Br)cc2C1,test_scaffolds
COc1nc2c(c(C#N)c1Br)CCCC2,test_scaffolds
COc1nc(C2CCC2)cc(C#N)c1Br,test_scaffolds
CN1CCc2nc(N)c(Br)c(C#N)c2C1,test_scaffolds
O=C1CC(c2ccccc2Br)C(=O)CN1,test_scaffolds
O=C1CC(c2cccc(Br)c2)C(=O)CN1,test_scaffolds
O=C1CC(c2ccc(Br)cc2)C(=O)CN1,test_scaffolds
CC(N)C(=O)c1nc2cc(Br)ccc2o1,test_scaffolds
O=C1CC(CNc2cccc(Br)c2)CN1,test_scaffolds
O=C1CC(CNc2ccc(Br)cc2)CN1,test_scaffolds
O=C1CC(CNc2ccccc2Br)CN1,test_scaffolds
NC1C(=O)COc2c(Cl)cc(Br)cc21,test_scaffolds
COC(=O)c1cc(-c2ccco2)nc(N2CCC(C)CC2)n1,test_scaffolds
COC(=O)c1cc(-c2ccc(F)cc2)nc(N2CCCC2)n1,test_scaffolds
CS(=O)(=O)c1ccc2c(c1)[nH]c(=O)n2C1CC1,test_scaffolds
Clc1cc2c(c3c1C1(CCCC1)CNC3)OCCO2,test_scaffolds
CCc1cc(OC)c(-c2csc(NC)n2)cc1OC,test_scaffolds
CNc1nc(-c2cc(OC)c(OC)cc2OC)cs1,test_scaffolds
CNc1nc(-c2cc(OC)c(Cl)cc2OC)cs1,test_scaffolds
Nc1ccc(F)c2c1CS(=O)(=O)N(c1ccccc1)C2,test_scaffolds
Nc1ccc(Cl)c2c1CS(=O)(=O)N(c1ccccc1)C2,test_scaffolds
COc1cc2c(cc1N)CN(c1ccccc1)S(=O)(=O)C2,test_scaffolds
Nc1cc2c(cc1Cl)CS(=O)(=O)N(c1ccccc1)C2,test_scaffolds
Nc1c(Cl)ccc2c1CS(=O)(=O)N(c1ccccc1)C2,test_scaffolds
Cc1cc2c(cc1N)CN(c1ccccc1)S(=O)(=O)C2,test_scaffolds
CC1(C)c2cccc(N)c2CN(c2ccccc2)S1(=O)=O,test_scaffolds
CC1(C)c2cc(N)ccc2CN(c2ccccc2)S1(=O)=O,test_scaffolds
CC(=O)c1cnc2c(Br)cccc2c1,test_scaffolds
CC(=O)c1ccnc2c(Br)cccc12,test_scaffolds
CC(=O)c1ccnc2ccc(Br)cc12,test_scaffolds
CC(=O)c1cnc2ccc(Br)cc2c1,test_scaffolds
NCC(=O)c1cnc2c(Br)cccc2c1,test_scaffolds
NCC(=O)c1ccnc2c(Br)cccc12,test_scaffolds
NCC(=O)c1ccnc2cc(Br)ccc12,test_scaffolds
NCC(=O)c1ccnc2ccc(Br)cc12,test_scaffolds
NCC(=O)c1cnc2ccc(Br)cc2c1,test_scaffolds
CC(N)C(=O)c1cnc2c(Br)cccc2c1,test_scaffolds
CC(N)C(=O)c1ccnc2c(Br)cccc12,test_scaffolds
CC(N)C(=O)c1ccnc2cc(Br)ccc12,test_scaffolds
CC(N)C(=O)c1ccnc2ccc(Br)cc12,test_scaffolds
CC(N)C(=O)c1cnc2ccc(Br)cc2c1,test_scaffolds
Cc1cc(C(=O)CN)c2cc(Br)ccc2n1,test_scaffolds
CCOC(=O)C=C1CN(Cc2ccccc2)CCCN1C,test_scaffolds
CC(C)(C)OC(=O)N1CCN(c2ncc(N)c(=O)[nH]2)CC1,test_scaffolds
CC(=O)c1occc1-c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CCc1ncc(Br)c(C2CCCC2)n1,test_scaffolds
CCc1ncc(Br)c(-c2ccco2)n1,test_scaffolds
CC(C)c1ncc(Br)c(-c2ccco2)n1,test_scaffolds
CC(C)Cc1ncc(Br)c(-c2ccco2)n1,test_scaffolds
Cc1ncc(Br)c(-c2csc(C)n2)n1,test_scaffolds
CCc1ncc(Br)c(-c2csc(C)n2)n1,test_scaffolds
Cc1nc(-c2ncncc2Br)cs1,test_scaffolds
Cc1ncc(Br)c(-c2cscn2)n1,test_scaffolds
CCc1ncc(Br)c(-c2cscn2)n1,test_scaffolds
CC(C)c1ncc(Br)c(-c2cscn2)n1,test_scaffolds
Brc1cnc(C2CC2)nc1-c1cscn1,test_scaffolds
Cc1cc(Br)c2c(ccn2-c2ccccn2)n1,test_scaffolds
Cc1cc(Br)c2c(ccn2-c2ccon2)n1,test_scaffolds
Cn1ccc2nc(-c3ccco3)cc(Br)c21,test_scaffolds
Brc1cc(-c2ccco2)nc2cc[nH]c12,test_scaffolds
Brc1ccnc2ccn(-c3ccccn3)c12,test_scaffolds
Brc1ccnc2ccn(-c3ccon3)c12,test_scaffolds
Cc1cc(-n2ccc3nccc(Br)c32)no1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)Cc2cccnc2)o1,test_scaffolds
CS(=O)(=O)c1ccc(C(=O)c2cccnc2)o1,test_scaffolds
Nc1c[nH]c(C(=O)c2ccc(Br)cc2)c1,test_scaffolds
Nc1c[nH]c(C(=O)c2cccc(Br)c2)c1,test_scaffolds
Nc1c[nH]c(C(=O)c2ccccc2Br)c1,test_scaffolds
Cn1cc(N)cc1C(=O)c1ccc(Br)cc1,test_scaffolds
Cn1cc(N)cc1C(=O)c1cccc(Br)c1,test_scaffolds
Cn1cc(N)cc1C(=O)c1ccccc1Br,test_scaffolds
CC(=O)c1cnc(C2CCCC2)n1Cc1ccccc1,test_scaffolds
Brc1csc2snc(C3CC3)c12,test_scaffolds
Brc1csc2snc(-c3cn[nH]c3)c12,test_scaffolds
C=CCN(CC=C)C(=O)COc1cccc2ccc(C)nc12,test_scaffolds
COC(=O)c1cc(CSc2ccccc2F)oc1C,test_scaffolds
CC1CCN(C(=O)CSc2ccc3c(c2)OCCCO3)CC1,test_scaffolds
Cc1ccc(S(=O)(=O)NCCc2nnc3ccccn23)cc1,test_scaffolds
CC(=O)c1cccc(S(=O)(=O)NCCc2nnc3ccccn23)c1,test_scaffolds
Cc1cc(S(=O)(=O)NCCc2nnc3ccccn23)c(C)s1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1c(F)cccc1F,test_scaffolds
Brc1cc(-c2ccncc2)cc2[nH]nnc12,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1cc(Cl)ccc1N(C)C,test_scaffolds
CC(NC(=O)COc1ccccc1O)c1cc2ccccc2o1,test_scaffolds
Brc1cccc2[nH]c(-c3ccccn3)nc12,test_scaffolds
Brc1cccc2[nH]nc(-c3ccncc3)c12,test_scaffolds
Brc1cccc(-c2cnc3ccnn3c2)c1,test_scaffolds
Brc1ccccc1-c1cnc2ccnn2c1,test_scaffolds
Brc1ccc(-c2cnc3ccnn3c2)cc1,test_scaffolds
Cc1cc(-c2ccccc2Br)c(C#N)cn1,test_scaffolds
Fc1ccc(F)c(-c2cnncc2Br)c1,test_scaffolds
Cc1nscc1-c1cn(Cc2ccccc2)cc1N,test_scaffolds
CC(C)(C)OC(=O)NC1CCNC1c1nccs1,test_scaffolds
CCN(C(=O)Cn1c(C)csc1=O)c1ccc(F)cc1,test_scaffolds
O=C(COc1ccccc1O)NCCc1nc2ccccc2s1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Cn1cnc2ccccc2c1=O,test_scaffolds
Cn1cc(COC(=O)c2ccc3c(c2)CCCC3)cn1,test_scaffolds
CC(C)(C)OC(=O)N1Cc2cc(N)c(Cl)cc2C1,test_scaffolds
CC(=O)C(C)c1nc2cc(Br)ccc2o1,test_scaffolds
CC(=O)c1nc(S(C)(=O)=O)cc2c1CCCCC2,test_scaffolds
CCc1cn(-c2cccc(Br)c2)c(=O)[nH]1,test_scaffolds
CCc1cn(-c2ccccc2Br)c(=O)[nH]1,test_scaffolds
CCc1cn(-c2ccc(Br)cc2)c(=O)[nH]1,test_scaffolds
O=C1OC(CC2CC2)c2ccc(Br)cc21,test_scaffolds
O=C1OC(CC2CC2)c2cc(Br)ccc21,test_scaffolds
O=C1OC(CC2CC2)c2c(Br)cccc21,test_scaffolds
Cc1cc(-c2cnncc2Br)ccc1F,test_scaffolds
Cc1cnc2c(Br)c(CC3CC3)nn2c1,test_scaffolds
Cc1nn2cc(CC3CC3)cnc2c1Br,test_scaffolds
Cn1cc(Br)c2cc3c(cc21)OCCC3,test_scaffolds
CC(=O)c1cnc2n1CCN(C(=O)OC(C)(C)C)C2,test_scaffolds
CS(=O)(=O)c1coc(C(=O)Cc2cccnc2)c1,test_scaffolds
COc1ccc(-c2cnncc2Br)cc1,test_scaffolds
Brc1ccc2nnc(-c3cnco3)n2c1,test_scaffolds
Cc1cncnc1-c1cn(Cc2ccccc2)cc1N,test_scaffolds
Brc1ccccc1C1NCc2n[nH]cc21,test_scaffolds
Brc1ccc(C2NCc3n[nH]cc32)cc1,test_scaffolds
Brc1ccc2c(c1)CC(c1cocn1)C2,test_scaffolds
Brc1cccc2c1CC(c1cocn1)C2,test_scaffolds
CSc1nc2nc(C)c(CC(=O)OC3CCCC(C)C3)c(C)n2n1,test_scaffolds
NC(=O)c1cccc(NC(=O)c2ccnc3ccccc23)c1,test_scaffolds
Cn1c2c(c(=O)c3ccccc31)S(=O)(=O)CCC2,test_scaffolds
COc1ccc(C)cc1C(C)NC(=O)Cc1ccc(O)cc1,test_scaffolds
Cc1ccc(Br)cc1-c1ccnc(N)c1,test_scaffolds
Cc1ccc(Br)cc1-c1ccncc1N,test_scaffolds
Cc1ccc(-c2ccncc2N)cc1Br,test_scaffolds
Cc1ccc(-c2cnncc2Br)cc1C,test_scaffolds
Cc1ccc(-c2ccnc(N)c2)cc1Br,test_scaffolds
Brc1c[nH]c2nc(-c3ccc[nH]3)ncc12,test_scaffolds
COc1ccc(C(NC(=O)Cc2ccc(O)cc2)C(C)C)cc1,test_scaffolds
COc1n[nH]c(C2CCCCC2)c1Br,test_scaffolds
O=C(c1ccc[nH]1)N1CCN(CCOc2ccc(Cl)cc2)CC1,test_scaffolds
N#Cc1cnccc1-c1ccccc1Br,test_scaffolds
N#Cc1cnccc1-c1ccc(Br)cc1,test_scaffolds
N#Cc1cnccc1-c1cccc(Br)c1,test_scaffolds
O=C1CCC(=O)N2CCN(Cc3ccccc3)CC12,test_scaffolds
Nc1cc2c(cc1F)N(Cc1ccccc1)CCO2,test_scaffolds
Nc1cc2c(cc1F)OCCN2Cc1ccccc1,test_scaffolds
O=C1CC(CO)Cc2onc(Cc3ccncc3)c21,test_scaffolds
CC(C)C(NC(=O)Cc1ccc(O)cc1)c1ccccc1,test_scaffolds
COc1ccc(C(C)NC(=O)Cc2ccc(O)cc2)cc1F,test_scaffolds
COc1ccc(OC)c(CC(=O)NC(C)c2ccc(OC)c(F)c2)c1,test_scaffolds
Cc1csc(=O)n1CCSc1nnc(-c2ccncc2)o1,test_scaffolds
Cc1nc(SCCn2c(C)csc2=O)c2ccccc2n1,test_scaffolds
Nc1n[nH]c2nc(C(F)(F)F)c3c(c12)CNCC3,test_scaffolds
COc1n[nH]c(-c2cc(C)[nH]n2)c1Br,test_scaffolds
COc1c(Br)c(-c2ccco2)nn1C,test_scaffolds
CCCCN(CC)C(=O)COc1cccc2ccc(C)nc12,test_scaffolds
COc1ccc(CC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1F,test_scaffolds
O=C(CCc1cccnc1)NCCCN1CCCC1=O,test_scaffolds
C=CCn1c(SCCc2ccccn2)nnc1-c1ccncc1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)NC(C)(C)C)cc2)cs1,test_scaffolds
Fc1ccc(CN2CCc3ccccc3C2)cc1F,test_scaffolds
CC1CN(Cc2nc(-c3ccccc3OC(F)F)no2)CC(C)O1,test_scaffolds
FC(F)Oc1ccccc1-c1noc(CN2CCOCC2)n1,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)Cc2ccc(O)cc2)cc1,test_scaffolds
Cc1nc(CC(=O)Oc2cccc(N3CCCC3=O)c2)cs1,test_scaffolds
COc1ccc(Cl)cc1CN(C)C(=O)Cc1ccc(O)cc1,test_scaffolds
CCOC(=O)c1c(Cl)c(C)nc2sccc12,test_scaffolds
CCN(CC1Oc2nocc2NC1=O)C(=O)OC,test_scaffolds
O=C1OCc2c(Br)cc3c(c21)OCC3,test_scaffolds
Nc1ccc(-c2ocnc2-c2ccc(F)cc2)cc1,test_scaffolds
Brc1cccc2sc(C3CC3)nc12,test_scaffolds
CC(=O)c1oc(C)c2c(Br)ccnc12,test_scaffolds
Nc1occ2c1nc(C1CC1)n2Cc1ccccc1,test_scaffolds
CC(=O)c1ccc(-c2ccc(S(C)(=O)=O)o2)[nH]1,test_scaffolds
Nc1cnn(Cc2cccc(Br)c2)n1,test_scaffolds
Nc1cnn(Cc2ccc(Br)cc2)n1,test_scaffolds
Cc1cn(-c2cccc(Br)c2)c(=O)[nH]1,test_scaffolds
Cc1c[nH]c(=O)n1-c1ccc(Br)cc1,test_scaffolds
Fc1ccc(-c2cnncc2Br)cc1,test_scaffolds
O=C1Nc2ccc(Cl)cc2NC2COCCC12,test_scaffolds
Brc1c[nH]c2cc3c(cc12)CCCO3,test_scaffolds
Nc1nonc1-c1ccc2c(c1)S(=O)(=O)CC2,test_scaffolds
CS(=O)(=O)c1coc(C(=O)c2cccnc2)c1,test_scaffolds
Nc1ccc(Br)c2[nH]c3c(c12)CCC3,test_scaffolds
Cc1cc(Br)c2nc(CC#N)oc2c1,test_scaffolds
CC(=O)c1cc2c(s1)C1(CCC2)CCOCC1,test_scaffolds
Nc1cnncc1-c1ccc(Br)cc1,test_scaffolds
CN(Cc1cnn(-c2ccccc2)c1)C(=O)COc1ccccc1O,test_scaffolds
O=C(NCCO)c1sc(-c2ccccc2)nc1-c1ccccc1,test_scaffolds
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(O)c1,test_scaffolds
CCC1c2ccsc2CCN1C(=O)COc1ccccc1O,test_scaffolds
CC(C)c1nnc(NC(=O)COc2ccccc2O)s1,test_scaffolds
CC(=O)N1CCN(CC(=O)NCCCN2CCCC2=O)CC1,test_scaffolds
Cc1cc(C(=O)CN(C)Cc2ccsc2)c(C)n1CC(F)(F)F,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2cccc(C)c2)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2ccccc2C(C)C)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2ccc(OCC)cc2)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)Nc2ccccc2F)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)c2nnc(-c3ccc(C)cc3)o2)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2c(C)cccc2C)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2ccccc2C(C)=O)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2ncc(-c3cccc(Cl)c3)o2)CC1,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)Nc2c(C)cc(C)cc2C)CC1,test_scaffolds
CCNC(=O)N1CCN(CC(=O)NC(C)c2cccs2)CC1,test_scaffolds
CCNC(=O)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1,test_scaffolds
CCNC(=O)N1CCN(c2nc(C)nc3sc4c(c23)CCC4)CC1,test_scaffolds
Cc1nc(C(=O)N(C)Cc2cccnc2)nn1-c1ccc(Cl)cc1,test_scaffolds
CC(NC(=O)Cc1ccc(O)cc1)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
O=C(COc1ccccc1O)NC1CCSc2ccc(F)cc21,test_scaffolds
O=C(Cc1ccc(O)cc1)NC1CCSc2ccc(F)cc21,test_scaffolds
CCN(Cc1cc(C(=O)OC)c(C)o1)c1ccccc1,test_scaffolds
Cc1cccc(C)c1OS(=O)(=O)c1c(C)nn(C)c1C,test_scaffolds
Cc1nn(C)c(C)c1S(=O)(=O)Oc1cccc(C(C)(C)C)c1,test_scaffolds
CC(NS(=O)(=O)c1ccc2c(c1)CCO2)c1nnc2ccccn12,test_scaffolds
CCNC(=O)N1CCN(C(C)C(=O)N2CCCc3ccccc32)CC1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(O)c2)c(C)n1Cc1ccccc1,test_scaffolds
O=C(NCCCO)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CCN(CCO)C(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CC(O)CNC(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CC(C)(CNC(=O)Cc1ccc(O)cc1)N1CCOCC1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCC(C)(C)N2CCOCC2)c1,test_scaffolds
CCNC(=O)CNC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
CN(CC(=O)NC1CC1)C(=O)C1(c2ccccc2)CC1,test_scaffolds
N#CCCN(CCN1CCOCC1)C(=O)Cc1ccc(O)cc1,test_scaffolds
Cc1cccc(NCC(=O)N(C)Cc2ccc(C)o2)c1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2ccc(Cl)c(Cl)c2)o1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2cc(Cl)ccc2Cl)o1,test_scaffolds
NC(=O)C1CCCN(C(=O)CNc2ccc3ccccc3c2)C1,test_scaffolds
Cc1cc(C)c(-c2csc(NC(=O)CN(C)CCC#N)n2)cc1C,test_scaffolds
CN(CCC#N)CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2cc(Cl)cc(Cl)c2)o1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2cccc(Cl)c2Cl)o1,test_scaffolds
CSc1ccccc1NCC(=O)N(C)Cc1ccco1,test_scaffolds
CCN(CC(=O)N(C)Cc1ccc(C)o1)c1ccccc1C,test_scaffolds
N#CCCN(CC(=O)Nc1nncs1)Cc1ccco1,test_scaffolds
N#CCCN(Cc1ccco1)Cc1nc(-c2ccccc2)no1,test_scaffolds
N#CCCN(Cc1cn2cc(Cl)ccc2n1)Cc1ccco1,test_scaffolds
Cc1nc(C(=O)NCCN2CCOCC2)nn1-c1ccc(Cl)cc1,test_scaffolds
O=C(NCCO)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
O=C(CCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCCO,test_scaffolds
CC(C)c1cc(C(=O)NCCO)c2ccccc2n1,test_scaffolds
O=C(Nc1cccc(O)c1)c1ccc(-n2cncn2)cc1,test_scaffolds
O=C(OCC(=O)N1CCCCCC1)C1CCCC1,test_scaffolds
CC(=O)c1sc(CCN(C)Cc2ccccc2)cc1N,test_scaffolds
Cc1nccnc1C1NCCCC1NC(=O)OC(C)(C)C,test_scaffolds
Nc1cc2ncc(-c3ccc(Br)cc3)cn2n1,test_scaffolds
Nc1cc2ncc(-c3ccccc3Br)cn2n1,test_scaffolds
Nc1cc2ncc(-c3cccc(Br)c3)cn2n1,test_scaffolds
Cn1nnc2c(Br)cc(-c3ccncc3)cc21,test_scaffolds
Cn1nnc2c(Br)cc(-c3cccnc3)cc21,test_scaffolds
Nc1c(-c2ccc(Br)cc2)nn2ccncc12,test_scaffolds
Nc1nccn2nc(-c3ccc(Br)cc3)cc12,test_scaffolds
Nc1ccc2[nH]nc(-c3ccccc3Br)c2c1,test_scaffolds
Cn1ccc2cc(-c3cnncc3Br)ccc21,test_scaffolds
Cc1c[nH]c2ccc(-c3cnncc3Br)cc12,test_scaffolds
Nc1ccc2c(-c3ccccc3Br)n[nH]c2c1,test_scaffolds
Nc1cccc2c(-c3ccccc3Br)n[nH]c12,test_scaffolds
Cc1nn2cc(-c3ccccc3)cnc2c1Br,test_scaffolds
Cc1cc2ncc(-c3ccccc3Br)cn2n1,test_scaffolds
Fc1ccc(-c2cnncc2Br)cc1Cl,test_scaffolds
COc1c(Br)c2c(c3c1CCO3)C(=O)OC2,test_scaffolds
Cc1cc(-c2cnncc2Br)ccc1Cl,test_scaffolds
O=C1OC(CC2CC2)c2ccc(O)c(Br)c21,test_scaffolds
CCC1OC(=O)c2c3c(cc(Br)c21)CCO3,test_scaffolds
COc1ccc(F)cc1-c1cnncc1Br,test_scaffolds
COc1ccc(-c2cnncc2Br)cc1F,test_scaffolds
Nc1ccc2c(c1Br)C(CC1CC1)OC2=O,test_scaffolds
CC(=O)C(C)c1nc2c(Br)cc(C)cc2o1,test_scaffolds
CCc1[nH]c(=O)n(-c2ccccc2Br)c1C,test_scaffolds
CC(C)c1cn(-c2ccc(Br)cc2)c(=O)[nH]1,test_scaffolds
CCc1[nH]c(=O)n(-c2ccc(Br)cc2)c1C,test_scaffolds
Brc1ccn2nc(-c3cncs3)ncc12,test_scaffolds
Brc1cccc2oc(-c3ncns3)cc12,test_scaffolds
CC(=O)c1c[nH]c(=O)n1-c1cccc(Br)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCC2Nc3sccc3C2C1,test_scaffolds
COc1ccc(-c2cnncc2N)cc1Br,test_scaffolds
COc1ccc(Br)cc1-c1cnncc1N,test_scaffolds
Brc1cc2[nH]c3c(c2c2c1OCC2)COC3,test_scaffolds
Cc1nnc(-c2ncc3c(Br)ccn3n2)o1,test_scaffolds
O=c1[nH]c2cccc(-n3cc(Br)cn3)c2o1,test_scaffolds
CCn1c2c(c3c(N)ccc(Br)c31)CCC2,test_scaffolds
Nc1cc(Br)cc2c1CC(c1cocn1)C2,test_scaffolds
COc1ccc(C)cc1-c1cnncc1Br,test_scaffolds
CCOc1ccc(-c2cnncc2Br)cc1,test_scaffolds
COc1ccc(-c2cnncc2Br)cc1C,test_scaffolds
COc1ccc(C(=O)OC(C)c2ccccc2)cn1,test_scaffolds
Cc1ncoc1-c1nnc2ccc(Br)cn12,test_scaffolds
Cc1ncc(-c2nnc3ccc(Br)cn23)o1,test_scaffolds
Nc1nonc1-c1c[nH]c2c(Br)cccc12,test_scaffolds
Nc1nonc1-c1c[nH]c2cccc(Br)c12,test_scaffolds
Nc1nonc1-c1c[nH]c2cc(Br)ccc12,test_scaffolds
Cc1coc(-c2noc3cccc(Br)c23)n1,test_scaffolds
Cc1cnc(-c2noc3cccc(Br)c23)o1,test_scaffolds
C=CCn1c(SCc2cc(C)no2)nnc1-c1ccncc1,test_scaffolds
Cc1ncc(C)c(-c2cn(Cc3ccccc3)cc2N)n1,test_scaffolds
CC(=O)c1cc(-c2cccc(S(C)(=O)=O)c2)c(C)o1,test_scaffolds
CC(=O)c1cc(-c2ccccc2S(C)(=O)=O)c(C)o1,test_scaffolds
Brc1ccccc1C1NCCc2n[nH]cc21,test_scaffolds
Brc1cccc(C2CCc3cn[nH]c3N2)c1,test_scaffolds
Cc1nc(C2Cc3cccc(Br)c3C2)co1,test_scaffolds
Cc1c[nH]nc1-c1nnc2ccc(Br)cn12,test_scaffolds
COc1ccc(CN(C)C(=O)CNC(C)c2ccccc2Cl)cc1,test_scaffolds
Cn1ccc(-c2nnc3ccc(Br)cn23)n1,test_scaffolds
CN(Cc1ccco1)C(=O)CNc1cc(Cl)ccc1F,test_scaffolds
COc1ccccc1CN(C)C(=O)CNC(C)c1ccccc1Cl,test_scaffolds
COc1ccccc1CN(C)C(=O)CNC(C)c1ccc(Cl)cc1,test_scaffolds
Cc1cc(-c2coc3cccc(Br)c23)no1,test_scaffolds
CCCN(Cc1nnc(C)o1)Cc1nnc(-c2ccccc2Cl)o1,test_scaffolds
Cc1ccc(CN(C)C(=O)CNc2cc(Cl)ccc2F)o1,test_scaffolds
Brc1ccc(-c2[nH]cc3c2CNCC3)cc1,test_scaffolds
O=c1[nH]c(=O)n2c(c1Br)SCCCC2,test_scaffolds
Nc1nnc2c(n1)-c1cc(Br)ccc1CC2,test_scaffolds
CC(C)(C)OC(=O)N1Cc2cc3c(cc2C1)OCCN3,test_scaffolds
Nc1c[nH]c(-c2c[nH]c3cccc(Br)c23)c1,test_scaffolds
Nc1c[nH]c(-c2c[nH]c3cc(Br)ccc23)c1,test_scaffolds
Nc1c[nH]c(-c2c[nH]c3c(Br)cccc23)c1,test_scaffolds
Cc1nnc(CNC(c2ccccc2)c2ccccn2)o1,test_scaffolds
CCN(CC(=O)NCC1CCCO1)c1ccc(F)cc1,test_scaffolds
O=C1CCCN1c1ccccc1NCc1nnc(-c2ccccc2)o1,test_scaffolds
CCOC(=O)c1c(CN(C)CC(=O)NC)nc2ccccc2c1C,test_scaffolds
O=C(Cc1ccc(O)cc1)NCc1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1cccc(N2CCN(C(=O)Cc3ccc(O)cc3)CC2)c1,test_scaffolds
NC(=O)c1ccc(S(=O)(=O)NCCc2nnc3ccccn23)cc1,test_scaffolds
C#CCNS(=O)(=O)c1cccc(C(=O)OCc2cnn(C)c2)c1,test_scaffolds
COCc1ccc(C(=O)OC(C)c2ccccc2)o1,test_scaffolds
COCc1ccc(C(=O)N2CC(C)OC(C)C2)o1,test_scaffolds
COCc1ccc(C(=O)OCc2ccccc2OC)o1,test_scaffolds
COCc1ccc(C(=O)OCc2cccc(OC)c2)o1,test_scaffolds
COCc1ccc(C(=O)N(C)Cc2cccnc2)o1,test_scaffolds
CCC(C)n1nccc1NC(=O)c1ccc(COC)o1,test_scaffolds
COCc1ccc(C(=O)OC2CCCC(C)C2)o1,test_scaffolds
COCc1ccc(C(=O)Nc2ccnn2C2CCCCC2)o1,test_scaffolds
COCc1ccc(C(=O)Nc2ccnn2C(C)C)o1,test_scaffolds
COCc1ccc(C(=O)OC2CCCC(OC)C2)o1,test_scaffolds
COCc1ccc(C(=O)NCCCn2nc(C)cc2C)o1,test_scaffolds
COCc1ccc(C(=O)OCc2ccccc2F)o1,test_scaffolds
COCc1ccc(C(=O)OCc2ccccc2Cl)o1,test_scaffolds
COCc1ccc(C(=O)OCc2cccc(F)c2)o1,test_scaffolds
COCc1ccc(C(=O)OCc2ccc(F)cc2)o1,test_scaffolds
COCc1ccc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)o1,test_scaffolds
COc1ccc(OC)c(CC(=O)N(C)Cc2cnn(C)c2)c1,test_scaffolds
CCOc1cccc2cc(C(C)NC(=O)c3ccc(COC)o3)oc12,test_scaffolds
O=C(Nc1ccc(C(=O)N2CCC(O)CC2)cc1)c1cccs1,test_scaffolds
CC(c1cccs1)N(C)C(=O)COc1ccccc1O,test_scaffolds
COCc1ccc(C(=O)OCc2nnnn2-c2ccccc2)o1,test_scaffolds
COCc1ccc(C(=O)N2CCC(C(=O)OC)CC2)o1,test_scaffolds
OC(COCc1ccc2c(c1)OCO2)CN1CCc2ccccc21,test_scaffolds
CCNC(=O)N1CCN(Cc2nnc(-c3ccc(F)cc3)o2)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2cccc(OC)c2)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2cccc(Br)c2)CC1,test_scaffolds
CCNC(=O)N1CCN(Cc2nnc(-c3cccc(C)c3)o2)CC1,test_scaffolds
Cc1cc(CN2CCN(CC(O)COC(C)C)CC2)on1,test_scaffolds
COCc1ccc(C(=O)NC2(c3ccccc3)CCC2)o1,test_scaffolds
COCc1ccc(C(=O)Oc2ccc3c(c2)OCCO3)o1,test_scaffolds
COc1ccc(OC)c(CC(=O)NC2CCc3ccccc32)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2ccc(C)c(F)c2)c1,test_scaffolds
Cc1ccc(CNC(=O)Cc2ccc(O)cc2)cc1F,test_scaffolds
CCC(CC)NC(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
CSc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1,test_scaffolds
Cc1ccc(CCC(=O)Oc2cccc(N3CCCC3=O)c2)cc1,test_scaffolds
Cc1cccc(CCC(=O)Oc2cccc(N3CCCC3=O)c2)c1,test_scaffolds
O=C(Cc1ccc(O)cc1)NCc1ccccc1OC(F)(F)F,test_scaffolds
CNS(=O)(=O)Cc1ccc(CNC(=O)Cc2ccc(O)cc2)cc1,test_scaffolds
O=C(Nc1ccccc1)C1CCCN(C(=O)Cc2ccc(O)cc2)C1,test_scaffolds
COCc1ccc(C(=O)NC(c2ccc(OC)cc2)C2CC2)o1,test_scaffolds
N#Cc1cccnc1N1CCN(C(=O)Cc2ccc(O)cc2)CC1,test_scaffolds
COc1cc(CC(=O)OCc2cnn(C)c2)ccc1C,test_scaffolds
Cc1cccc2c(=O)n(CCC(=O)Nc3cccc(O)c3)cnc12,test_scaffolds
COc1ccc2cc(C(=O)Nc3cccc(O)c3)c(C)nc2c1,test_scaffolds
COc1ccc2cc(C(=O)NCCO)c(C)nc2c1,test_scaffolds
O=C(NCCO)c1occc1CSc1ccccc1,test_scaffolds
CCN(Cc1ccccc1)Cc1nc(N)nc(N(C)C)n1,test_scaffolds
Fc1cccc(NCc2noc(-c3ccccc3)n2)c1,test_scaffolds
Fc1ccccc1NCc1noc(-c2ccccc2)n1,test_scaffolds
COc1ccnc(N(C)CC(=O)Nc2cc(C)on2)n1,test_scaffolds
O=C(Cc1ccc(O)cc1)NCCCc1nc2ccccc2[nH]1,test_scaffolds
Cc1ccc2nc(C)c(C(=O)Nc3cccc(O)c3)cc2c1,test_scaffolds
Cc1nc2cc(F)ccc2cc1C(=O)Nc1cccc(O)c1,test_scaffolds
CCC(C)C(NC(=O)c1cc2ccc(F)cc2nc1C)C(N)=O,test_scaffolds
NC(=O)c1cnc(NC(=O)Cn2c(=O)oc3ccccc32)s1,test_scaffolds
NC(=O)c1cnc(NC(=O)c2cccnc2N2CCCC2)s1,test_scaffolds
Cc1cc(C(=O)Nc2ncc(C(N)=O)s2)on1,test_scaffolds
N#CC1(C(=O)Nc2ncc(C(N)=O)s2)CCCC1,test_scaffolds
Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1ncc(C(N)=O)s1,test_scaffolds
NC(=O)c1cnc(NC(=O)CCc2cnn(-c3ccccc3)c2)s1,test_scaffolds
NC(=O)c1cnc(NC(=O)CCn2ncc(=O)c3ccccc32)s1,test_scaffolds
NC(=O)c1cnc(NC(=O)CCn2cnc3ccccc3c2=O)s1,test_scaffolds
CN(C)C(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
CC(C)NC(=O)CSc1nc2c(cc1C#N)CCCC2,test_scaffolds
Cc1csc(=O)n1CCSc1nc2c(cc1C#N)CCCC2,test_scaffolds
C=CCNC(=O)C(C)Sc1nc2c(cc1C#N)CCCC2,test_scaffolds
COc1ccc(C(C)=O)cc1CC(=O)NC1(C#N)CCCC1,test_scaffolds
Cc1nc(C(=O)NC2(C#N)CCCC2)nn1-c1ccc(Cl)cc1,test_scaffolds
O=C(Nc1cc(C2CCCC2)nn1-c1ccccc1)c1ccccn1,test_scaffolds
CC1CC(N2CCCC2c2nc3ccccc3s2)C(=O)O1,test_scaffolds
N#Cc1ccc(F)c(COC(=O)C2CC2(Cl)Cl)c1,test_scaffolds
CC(C)OCCOC(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
C=C(C)COC(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
COCCOC(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
COCc1ccc(C(=O)OCc2cc(C#N)ccc2F)o1,test_scaffolds
COc1ccc(S(=O)(=O)NCCCn2ccnc2)c(C)c1,test_scaffolds
NC(=O)c1cccc(S(=O)(=O)NCCCn2ccnc2)c1,test_scaffolds
CN(C)C(=O)c1cccc(S(=O)(=O)NCCCn2ccnc2)c1,test_scaffolds
N#Cc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1Cl,test_scaffolds
COc1cc(C)c(S(=O)(=O)N(Cc2ccncc2)C2CC2)cc1C,test_scaffolds
COc1ccc(S(=O)(=O)N(C)C(C)C2CC2)c(C)c1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1cccc(C(=O)N(C)C)c1,test_scaffolds
O=C(NCc1cccnc1)N1CCN(Cc2ccccn2)CC1,test_scaffolds
CCCNC(=O)C1CN(Cc2ccc(OC)cc2)c2ccccc2O1,test_scaffolds
COC(=O)CN1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
Cc1csc(=O)n1CC(=O)Nc1ccccc1S(C)(=O)=O,test_scaffolds
Cc1c(C(=O)OCCO)sc2nc(C(F)(F)F)ccc12,test_scaffolds
CCOC(=O)N1CCC(OC(=O)CC23CC4CC(CC(C4)C2)C3)CC1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(CCC(C)C)cc1,test_scaffolds
CCC(C)c1ccc(S(=O)(=O)N2CCCC2C(=O)NC)cc1,test_scaffolds
CNC(=O)C1CCCN1S(=O)(=O)c1ccc(F)c(F)c1F,test_scaffolds
CC(C)Oc1ccc(CNC(=O)c2cc(-c3ccncc3)on2)cc1,test_scaffolds
CC(=O)NC1CCCN(S(=O)(=O)N2CCCCCC2)C1,test_scaffolds
COCc1ccccc1CNC(=O)c1cc(-c2ccncc2)on1,test_scaffolds
NC(=O)c1cccc(CNC(=O)c2cc(-c3ccncc3)on2)c1,test_scaffolds
CCCc1c(C(=O)N2CC(C)OCC2C)[nH]c(C)c1C(C)=O,test_scaffolds
CC1CN(C(=O)c2cc(C(C)(C)C)nn2C)C(C)CO1,test_scaffolds
NC(C(=O)N1CCN(c2ccc(O)cc2)CC1)c1ccccc1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2ccc(F)c(C)c2)c1,test_scaffolds
CCOCCOC(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
CC(C)CCOC(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
COc1cccc(OCCNC(=O)c2cncc3ccccc23)c1,test_scaffolds
COc1ccc(CNC(=O)c2cc(-c3ccncc3)on2)cc1F,test_scaffolds
Cn1c(COC(=O)Cc2noc3ccccc23)nc2ccccc21,test_scaffolds
CC(C)=CC1C(C(=O)Nc2cccnc2-n2ccnc2C)C1(C)C,test_scaffolds
CC(C)OCC(O)CN1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CC1CN(Cc2nc(-c3ccccc3OC(F)F)no2)CCO1,test_scaffolds
COCCN(CC(C)C)C(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
O=C(c1cncc(Br)c1)N1CCc2[nH]ncc2C1,test_scaffolds
COc1cc(C)c(S(=O)(=O)N(C)CC2CC2)cc1C,test_scaffolds
COc1ccc(S(=O)(=O)N(C)CC2CC2)c(C)c1,test_scaffolds
Cc1cc(S(=O)(=O)N(C)CC2CC2)c(C)s1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(C)CC2CC2)cc1,test_scaffolds
Cc1nn(C)c(C)c1CCC(=O)Oc1ccc2c(c1)OCCO2,test_scaffolds
CC1CN(CC(=O)NCCc2nc3ccccc3s2)CCO1,test_scaffolds
O=C(C1CC1)N1CCCC1CN1CCc2ccccc21,test_scaffolds
N#CC(C(=O)c1csc(C2CC2)n1)c1nnc2n1CCCCC2,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)Nc1ncc(C(N)=O)s1,test_scaffolds
Cc1cc(CNC(=O)Cc2ccc(O)cc2)ccc1F,test_scaffolds
Nc1nccnc1C(=O)NCCc1cc(F)cc(F)c1,test_scaffolds
Cc1cc(C)n(-c2ccc(NC(=O)c3cc(N(C)C)ccn3)cn2)n1,test_scaffolds
CC(O)CNC(=O)c1cc(Cl)cc2cccnc12,test_scaffolds
COc1cccc(OCC(=O)N2CCCC(CO)C2)c1,test_scaffolds
CCc1c(C(=O)NCc2ccc(F)c(Cl)c2)[nH]c(C)c1C(C)=O,test_scaffolds
Cc1nccc(C(=O)N2CCC(n3c(C)ccc3C)CC2)n1,test_scaffolds
O=C(Cn1c(COc2ccccc2)nc2ccccc21)NCCO,test_scaffolds
O=C(NCCO)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC(CO)C1,test_scaffolds
O=C(CCC(=O)N1CCCC(CO)C1)N1CCc2sccc2C1,test_scaffolds
C=CCCC(=O)N1c2ccccc2CCC1C(=O)Nc1ccccc1,test_scaffolds
CN(C)C(C)(C(=O)NCc1ccc(F)cc1)c1ccccc1,test_scaffolds
CCOc1cccc(C(=O)NCC(O)CN2CCOCC2)c1,test_scaffolds
C=CCN(Cc1ccccc1F)C(=O)Cc1c(C)n[nH]c1C,test_scaffolds
CCC(C)C(NC(=O)c1ccc2cc(OC)ccc2n1)C(=O)OC,test_scaffolds
Cc1cccc(CNS(=O)(=O)c2ccc(OC3CCCC3)cc2)n1,test_scaffolds
CC(=O)N1CCc2cc(S(=O)(=O)NCc3cccc(C)n3)ccc21,test_scaffolds
NC(=O)N1CCCN(C(=O)COCCc2ccccc2)CC1,test_scaffolds
O=C(Cc1ccccc1C(F)(F)F)OCc1ccoc1,test_scaffolds
COC(=O)CC(NC(=O)C1CC1(Cl)Cl)c1ccc(OC)cc1,test_scaffolds
Brc1cnc(NC2CCC3(CC2)OCCO3)nc1,test_scaffolds
CCNC(=O)CNC(=O)c1ccc2cc(OC)ccc2n1,test_scaffolds
Cc1ccccc1C(NS(=O)(=O)C1CCOCC1)C1CC1,test_scaffolds
CSc1ccc(C(=O)N2CCN(C(C)C(=O)NC3CC3)CC2)cc1,test_scaffolds
O=C(COc1ccccc1O)Nc1ccc(C(=O)NC2CC2)cc1,test_scaffolds
Cc1ccc(CCNC(=O)c2nccnc2N)cc1,test_scaffolds
N#Cc1ccc(NCCc2nc3ccccc3s2)nc1,test_scaffolds
CC(Cn1cncn1)NS(=O)(=O)C1=Cc2ccccc2CC1,test_scaffolds
CN(C)S(=O)(=O)NC(c1cccs1)c1cccs1,test_scaffolds
C=CCN(Cc1ccccc1)C(=O)c1cc(-c2ccncc2)on1,test_scaffolds
O=C(CCCS(=O)(=O)N1CCCC1)N1CCOc2ccccc21,test_scaffolds
CC#CCSc1nnc(N(C(C)=O)C2CC2)s1,test_scaffolds
CC1CN(S(C)(=O)=O)c2ccccc2N(C)C1=O,test_scaffolds
Cc1noc2nc(C(C)C)cc(C(=O)Nn3cnc4ccccc43)c12,test_scaffolds
COCc1ccc(C(=O)N2CC(C)CC(C)C2)o1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2ccc(COC)o2)CC1,test_scaffolds
Cc1cc(C(=O)N(C)Cc2cccnc2)c(C)n1C1CCCCC1,test_scaffolds
Cc1noc2nc(C(C)C)cc(C(=O)N(C)Cc3cccnc3)c12,test_scaffolds
CCOC(=O)C1CCCN(C(=O)c2ccc(COC)o2)C1,test_scaffolds
Cc1noc2nc(C(C)C)cc(C(=O)NC(C)c3ccncc3)c12,test_scaffolds
COC(=O)C1CCN(C(=O)C2CC2(Cl)Cl)CC1,test_scaffolds
CCNC(=O)CNC(=O)c1occc1CSc1ccccc1,test_scaffolds
CCNC(=O)CNC(=O)c1cc2c(C)nn(C)c2s1,test_scaffolds
COCc1ccc(C(=O)NCCCN2CCCCCC2=O)o1,test_scaffolds
COCc1ccc(C(=O)NCC2CN(CC(C)C)CCO2)o1,test_scaffolds
COC1CCN(C(=O)C2CC2(Cl)Cl)CC1,test_scaffolds
COc1ccc(CNC(=O)c2cc(C(C)C)nc3onc(C)c23)cn1,test_scaffolds
CSc1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1,test_scaffolds
Cc1cc(C)c(NC(=O)CCn2cncn2)c(C)c1,test_scaffolds
O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CC2C=CC1C2,test_scaffolds
COc1ccc(CN(C)c2nc(C)cc(C)n2)cc1F,test_scaffolds
COc1ccnc(N2CCC(C(=O)N(C)c3ccc(F)cc3)CC2)n1,test_scaffolds
CN(C(=O)CN1CCCS1(=O)=O)c1ccc(F)cc1,test_scaffolds
CN(CC1CCCCC1)C(=O)CNc1cccc(S(C)(=O)=O)c1,test_scaffolds
Cc1oc(NC(=O)CN2CCN(CCO)CC2)c(C#N)c1C,test_scaffolds
O=C1C(NCc2cccnc2)CCCN1c1ccccc1Cl,test_scaffolds
Cc1nccc(N2CCN(C(=O)C(C)Oc3ccccc3F)CC2)n1,test_scaffolds
O=C1OCCC1N1CCCC1c1nc2ccccc2s1,test_scaffolds
CC(C)n1ccc(CNc2cccc(Oc3ccccn3)c2)n1,test_scaffolds
Cc1ccc(C2CC(C)CCN2S(=O)(=O)C2CCOCC2)o1,test_scaffolds
CC1(C)C2CN(C(=O)Nc3nnc(Cc4ccsc4)s3)CC21,test_scaffolds
CCNC(=O)N1CCN(Cc2nc(-c3cccnc3)no2)CC1,test_scaffolds
CN(CCc1cccs1)C(=O)NCCN1C(=O)Cc2ccccc21,test_scaffolds
CC1CN(Cc2cccc(C(N)=O)c2)c2cc(Cl)ccc2O1,test_scaffolds
Cc1ccc(C(=O)OCC2CC(=O)N(Cc3ccccc3)C2)o1,test_scaffolds
CC1CCCCN1C(=O)c1ccc(NC(=O)C2CCCO2)cc1,test_scaffolds
O=C(NCC1CCc2ccccc21)c1ccncc1Cl,test_scaffolds
Cc1nnc(CN(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)o1,test_scaffolds
CC(c1cccnc1)N1CCN(C(=O)c2cccc(O)c2)CC1,test_scaffolds
Cc1ccc(C(=O)OC2CCN(CC(F)(F)F)CC2)o1,test_scaffolds
CC1(C)CN(C(=O)NC2CCC3(CC2)OCCO3)C1(C)C,test_scaffolds
COC(=O)c1coc(CSc2ccccc2O)c1,test_scaffolds
Clc1cnc(NC2CCC3(CC2)OCCO3)nc1,test_scaffolds
O=C(Nc1cccc(CNc2ncc(Cl)cn2)c1)NC1CC1,test_scaffolds
CC(=O)N1CCC(CNc2ncc(Cl)cn2)CC1,test_scaffolds
CCNC(=O)N1CCN(C(=O)c2cc(-c3ccc(C)cc3)n[nH]2)CC1,test_scaffolds
COc1cccc(CNC(=O)c2cc(C#N)c[nH]2)c1OC(F)F,test_scaffolds
CC(NC(=O)c1cc(C#N)c[nH]1)C(C)Oc1ccccc1F,test_scaffolds
O=C(NCc1cn[nH]n1)c1ccc(-n2cnnc2)cc1,test_scaffolds
O=C(NCc1cn[nH]n1)c1cnn(C2CCCCC2)c1,test_scaffolds
O=C(COc1ccc(Cl)cc1C1CCCCC1)NCc1cn[nH]n1,test_scaffolds
Cc1cc(F)cc(C(=O)NCc2n[nH]c(=O)[nH]2)c1,test_scaffolds
CC(CN1CCOC1=O)Nc1ccc(Cl)c(C#N)n1,test_scaffolds
CC(=O)NCC1CN(c2ccnc(C(C)(C)C)n2)CCO1,test_scaffolds
Cc1ccc(C(=O)N2CCC(N(C)C(=O)OC(C)(C)C)C2)n1C,test_scaffolds
O=C(NCCCc1nnc2ccccn12)N1CCC2(CCCC2)CC1,test_scaffolds
O=C(NCc1cn[nH]n1)Nc1ccccc1-c1ccccc1,test_scaffolds
CC(C)c1nsc(NC2CCC(C)(O)CC2)n1,test_scaffolds
Cc1c(C(=O)NC2(C#N)CCCC2)cnn1-c1ccccc1,test_scaffolds
N#CC1(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)CCCC1,test_scaffolds
Cn1cc(C2CN(S(=O)(=O)N3CCOCC3)CCO2)cn1,test_scaffolds
CC(C)NC(=O)c1ccc(NC(=O)c2cccc3ncccc23)cc1,test_scaffolds
COc1ccc(OC)c(CC(=O)NC(C(N)=O)c2ccccc2)c1,test_scaffolds
C=CCOc1ccc(CN(C)C(=O)c2cc(C#N)cn2C)cc1,test_scaffolds
CCOc1ccccc1CNC(=O)N1CCC(c2nc[nH]n2)CC1,test_scaffolds
CC1CCCCN1C(=O)c1ccc(NCc2ncnn2C)cc1Cl,test_scaffolds
CC(CCCO)NC(=O)Nc1ccc2oc(C(F)(F)F)nc2c1,test_scaffolds
CC(C)OCCS(=O)(=O)NC1CCCn2nc(C(C)C)nc21,test_scaffolds
O=C1c2ccccc2CS(=O)(=O)N1Cc1nc2ccccc2o1,test_scaffolds
CN1CCCc2ccc(S(=O)(=O)NC3CCCn4ncnc43)cc21,test_scaffolds
Cc1cc(=O)[nH]cc1C(=O)N1CC=C(c2ccccc2)CC1,test_scaffolds
Cc1cc(C)c(NC(=O)c2ccc3c(c2)COCO3)c(C)n1,test_scaffolds
CCCn1nccc1NC(=O)N1CCC(C)(C(=O)OC)C1,test_scaffolds
COc1cc(NC2CCCN(c3ccnc(C)n3)C2)cc(OC)c1,test_scaffolds
COc1cc(OC)cc(C2(O)CCN(c3ncccc3Cl)CC2)c1,test_scaffolds
O=C(Nc1cccc(COCC(F)(F)F)c1)NC1CC=CC1,test_scaffolds
CSc1nc(-c2ccccc2)cn1CC(=O)Nc1cc(C)nn1C,test_scaffolds
C=CCOC1CCN(C(=O)c2cc(C)c(CC)o2)CC1,test_scaffolds
CCN(Cc1ccc(F)c(F)c1)S(=O)(=O)CCC1CCCO1,test_scaffolds
Cn1cc(C2CN(S(=O)(=O)CCC3CCCO3)CCO2)cn1,test_scaffolds
Cc1nc2n(n1)CCCC2NS(=O)(=O)CCC1CCCO1,test_scaffolds
COCc1nc2n(n1)CCCC2NS(=O)(=O)c1cccs1,test_scaffolds
COCc1nc2n(n1)CCCC2NS(=O)(=O)CC(C)C,test_scaffolds
O=C(Nc1ccc2[nH]nnc2c1)c1ccc(Br)cn1,test_scaffolds
CCCC(=O)N1CCC(OC(=O)c2cccc(C)c2F)CC1,test_scaffolds
CC(NC(=O)NCCOc1ccc(Cl)cn1)c1cccnc1,test_scaffolds
CC(C)COc1ccccc1NC(=O)CN1CCCS1(=O)=O,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1ccccc1OCC(C)C,test_scaffolds
O=S(=O)(N1CCCCCC1)N1CCC(Oc2cccnc2)C1,test_scaffolds
O=S(=O)(c1ccc2c(c1)CCO2)N1CCC(Oc2cccnc2)C1,test_scaffolds
CCOc1cccc(NC(=O)c2cccc3ncccc23)c1,test_scaffolds
N#Cc1ccc(CNc2ccccc2OCC(F)F)o1,test_scaffolds
CCOc1cccc(NC(=O)CN2CCCS2(=O)=O)c1,test_scaffolds
Cc1ccc(S(=O)CC(=O)NCCOc2c(C)cccc2C)nc1,test_scaffolds
Cc1nccc(N(CC(O)c2ccccc2)C2CC2)n1,test_scaffolds
CCCOc1ccc(NC(=O)CN2CCCS2(=O)=O)cc1Cl,test_scaffolds
CC1CCC(N(C)C(=O)C2CN(C(=O)OC(C)(C)C)CCO2)CC1,test_scaffolds
OCCN(Cc1cccnc1)c1ncncc1Br,test_scaffolds
Brc1cnc(NC2CCCc3cn[nH]c32)nc1,test_scaffolds
COc1cccc(C(O)CNC(C)c2ccc(-n3cnnn3)cc2)c1,test_scaffolds
CC(NC(=O)NC1CCOC2(CCCC2)C1)c1ccccn1,test_scaffolds
NC(C(=O)N1CCN(C2CC2)C(=O)C1)c1ccccc1,test_scaffolds
CC(OCC1CCCCO1)C(=O)NC1CCOC2(CCOCC2)C1,test_scaffolds
CCOc1cccc(NCc2csc(CC)n2)n1,test_scaffolds
CCn1c(C)cc(C(=O)Nc2ccc3c(c2)CNCC3)c1C,test_scaffolds
O=C(Nc1cccc(O)c1)c1ccccc1Cn1cncn1,test_scaffolds
Cn1cnnc1-c1cccc(NCc2c[nH]nc2-c2ccccc2F)c1,test_scaffolds
Cc1nnc(-c2cccc(NCc3ccc(-n4cncn4)c(C)c3)c2)o1,test_scaffolds
Cc1oc(C)c(C(=O)OCCc2cn[nH]c2)c1Br,test_scaffolds
Cc1cccc(NC(=O)CN(C)c2ncc(Cl)cc2F)n1,test_scaffolds
Cc1cc(F)ccc1C(=O)Oc1ccc(N(C)C(N)=O)cc1,test_scaffolds
CCNC(=O)COc1cccc(C(C)Nc2ncc(F)cn2)c1,test_scaffolds
CCC(Nc1ncc(F)cn1)c1ccccc1OCC(=O)N(C)C,test_scaffolds
COc1ccccc1CN(CCCO)c1ncc(F)cn1,test_scaffolds
c1ccc2c(c1)CCCN2CCn1nccc1-c1ccncc1,test_scaffolds
O=S(=O)(c1ccccc1F)N1CCC(O)(C(F)(F)F)C1,test_scaffolds
Cc1ccc(C)c(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)c1,test_scaffolds
O=C(c1c[nH]c(=O)[nH]1)N1CCN(c2ncc(Cl)cn2)CC1,test_scaffolds
CCCNC(=O)CCNc1ncnc2ccncc12,test_scaffolds
O=C(CCNc1ncnc2ncccc12)N1CCc2sccc2C1,test_scaffolds
Cc1ccc(C(=O)N(C)Cc2cscn2)c(Br)c1,test_scaffolds
OC(CNCc1ccc(OC(F)F)c(F)c1)c1cccs1,test_scaffolds
c1cc(NCc2cccc3cc[nH]c23)cc(-c2nc[nH]n2)c1,test_scaffolds
CN(CC1CCCC1O)C(=O)NC1CCCc2cn[nH]c21,test_scaffolds
CC(=O)c1cccc(COC(=O)c2cncc(F)c2)c1,test_scaffolds
Cc1ccn(CC(=O)c2cc(C)n(CCc3cccs3)c2C)n1,test_scaffolds
OC(COCc1cccs1)Cn1ccnc1-c1ccccn1,test_scaffolds
CC(C(=O)NCCOCc1ccc(Cl)cc1)C1CCOCC1,test_scaffolds
Cc1c(CNc2cccc(-c3nc(C4CC4)n[nH]3)c2)cc(C#N)n1C,test_scaffolds
CC1(NC(=O)Nc2ccc(Cn3ccccc3=O)cc2)CCOC1,test_scaffolds
Cc1nc(C(=O)Nc2cc(CC(C)(C)C)n[nH]2)c(=O)[nH]c1C,test_scaffolds
Cc1cc(NC(C)CN2CCOCC2)ncc1Br,test_scaffolds
Cc1cnc(N2CCN(C(=O)c3ccsc3)CC2)nc1,test_scaffolds
COCCNC(=O)C1CCC(C)N(C(=O)C2CCC(F)(F)CC2)C1,test_scaffolds
CN(C)c1ccc(C(N)=O)cc1NC(=O)C1CCC(F)(F)CC1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1ccc(Oc2cccc(F)c2)nc1,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cccc(COCC(F)(F)F)c1,test_scaffolds
CSc1ccc(C#N)cc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1n[nH]c(C)c1NC(=O)Nc1cc(-c2ccc(F)cc2F)on1,test_scaffolds
c1ccc2[nH]c(CN3CCN(c4ccc5nnnn5n4)CC3)nc2c1,test_scaffolds
O=C(CNC(=O)c1ccncc1F)c1cccs1,test_scaffolds
O=C(NCC(=O)c1cccs1)c1cscn1,test_scaffolds
CC1CCOC1C(=O)NCC(=O)c1cccs1,test_scaffolds
OC(CNc1ncc(F)cn1)c1ccc(Cl)c(F)c1,test_scaffolds
CCc1ccc(CNc2ccc(Cl)c(NC(C)=O)c2)o1,test_scaffolds
CCc1nc(CNc2cc(OC)c(Br)cn2)cs1,test_scaffolds
O=C(Nc1ccc(OCCO)cc1)c1coc2ccccc12,test_scaffolds
COc1ccc2oc(CNc3cccc(-n4cnnc4)c3)cc2c1,test_scaffolds
CC(=O)N1CCC(Nc2cc(-c3ccco3)ccc2F)CC1,test_scaffolds
O=C(c1cccc(O)c1)N1CCN(Cc2cccnc2)CC1,test_scaffolds
COCc1ccc(C(=O)Nc2ccc(Sc3nncn3C)cc2)o1,test_scaffolds
COCc1ccc(C(=O)Nc2ccc(Sc3nccn3C)cc2)o1,test_scaffolds
CCC(NC(=O)Cc1cc(OC)ccc1OC)c1ccc(Cl)cc1,test_scaffolds
CSc1ccc(C(=O)N2CCCC2c2ccccc2)cc1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)C2CC(=O)Nc3ccccc32)n1,test_scaffolds
CSc1cc(C(=O)Oc2ccc(C(C)=O)cc2)ccn1,test_scaffolds
CSc1cc(C(=O)Oc2ccc(C#N)cc2)ccn1,test_scaffolds
O=C(NCc1ccccc1OC(F)F)C1CC1(Cl)Cl,test_scaffolds
CSc1cc(C(=O)N2CCN(C(C)=O)CC2)ccn1,test_scaffolds
CSc1cc(C(=O)NCc2ccncc2)ccn1,test_scaffolds
CCc1nnc(NC(=O)c2cc(C(C)C)nc3onc(C)c23)s1,test_scaffolds
Cc1cc(-c2cc(C(=O)NCCO)c3c(C)noc3n2)c(C)o1,test_scaffolds
CSc1cc(C(=O)Nc2nc3ccccc3s2)ccn1,test_scaffolds
Cc1noc2nc(C(C)C)cc(C(=O)Nc3ccnn3C(C)C)c12,test_scaffolds
CCCc1nnc(NC(=O)c2cc(C(C)C)nc3onc(C)c23)s1,test_scaffolds
CSc1cc(C(=O)Nc2nc3ccc(C)cc3s2)ccn1,test_scaffolds
CNC(=O)C(NC(=O)C1CC1(Cl)Cl)c1ccc(F)c(F)c1,test_scaffolds
COc1ccc(-c2n[nH]cc2C(=O)NC2CCOc3ccccc32)cc1,test_scaffolds
CCOc1ccccc1OC(=O)c1ccnc(SC)c1,test_scaffolds
CSc1cc(C(=O)Nc2nc3c(C)cccc3s2)ccn1,test_scaffolds
COc1cc(C)ccc1OC(=O)c1ccnc(SC)c1,test_scaffolds
CSc1cc(C(=O)Oc2cccc(NC(C)=O)c2)ccn1,test_scaffolds
COc1cc(C#N)ccc1OC(=O)c1ccnc(SC)c1,test_scaffolds
CSc1cc(C(=O)NC(C)c2ccncc2)ccn1,test_scaffolds
Cn1cc(C(=O)Nc2cccc(-n3cnnn3)c2)c(C(F)(F)F)n1,test_scaffolds
CCOc1cc(C#N)ccc1OC(=O)c1ccnc(SC)c1,test_scaffolds
CSc1ccc(OC(=O)c2cc(NC(C)=O)ccc2F)cc1,test_scaffolds
CSc1cc(C(=O)N2CCN(C(C)C)CC2)ccn1,test_scaffolds
O=C(CCc1ncc(-c2ccccc2Br)o1)N1CCC1,test_scaffolds
CSc1cc(C(=O)N(C)C(C)c2cccs2)ccn1,test_scaffolds
COc1cc(CNC(=O)c2ccnc(SC)c2)ccn1,test_scaffolds
CCc1ccsc1C(=O)N1CCOC(C)(C)C1,test_scaffolds
COc1cccc(C2CCCN2C(=O)c2ccccc2OC)c1,test_scaffolds
O=C(COc1ccccc1O)N1CCc2sccc2C1,test_scaffolds
O=C(COc1ccccc1O)NCC1(c2ccccc2)CCC1,test_scaffolds
NC(=O)c1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1,test_scaffolds
NC(=O)Nc1cccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)c1,test_scaffolds
NC(=O)Nc1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1,test_scaffolds
CN(CC(=O)NC1CC1)C(=O)c1occc1COc1ccccc1,test_scaffolds
Cc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)oc1C,test_scaffolds
O=C1CCC(COC(=O)CCC(=O)c2ccc(F)cc2)N1,test_scaffolds
O=C1CCC(COC(=O)c2ccc3c(c2)CCC3)N1,test_scaffolds
COc1ccc(C2CCCN2C(=O)c2ccccc2OC)cc1OC,test_scaffolds
O=C(NCCc1cccc2cccnc12)c1cc(=O)c2ccccc2o1,test_scaffolds
CC(C)c1ccsc1C(=O)N1CCOC(C)(C)C1,test_scaffolds
COc1cccc2sc(NC(=O)c3ccnc(SC)c3)nc12,test_scaffolds
CSc1cc(C(=O)Nn2c(C)nc3sccc3c2=O)ccn1,test_scaffolds
Cc1c(C(=O)NCCCC(=O)NC2CC2)oc2c(C)cccc12,test_scaffolds
CSc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)ccn1,test_scaffolds
CC(C(=O)N(C)CC(=O)NC1CC1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
COC(=O)c1sccc1NC(=O)c1ccnc(SC)c1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)CNC(=O)CC(C)(C)C)c2)cs1,test_scaffolds
CCN(CCNC(=O)c1cc(C(N)=O)cs1)c1cccc(C)c1,test_scaffolds
Cc1cc(NC(=O)C2CCN(c3cc(F)cc(F)c3)C2=O)no1,test_scaffolds
Cc1ccc(N2CCC(C(=O)Nc3cc(C)on3)C2=O)cc1,test_scaffolds
Cc1cc(C(=O)N2CC(=O)Nc3cnccc32)cc(C)c1F,test_scaffolds
Cc1c(O)cccc1C(=O)NCC(C)(O)C1CCCC1,test_scaffolds
CC(C)n1cccc1C(=O)Nc1[nH]ncc1-c1ccc2c(c1)OCO2,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)c2cccn2C(C)C)CC1,test_scaffolds
O=C(c1ccc(Br)cn1)N1CCC(n2ccnn2)CC1,test_scaffolds
Cc1cc(F)cc2c(=O)c(C(=O)NC3(C)CCOC3)c[nH]c12,test_scaffolds
CCc1ccc(C(=O)NCC#Cc2ccccn2)cc1S(C)(=O)=O,test_scaffolds
CC(C)(C)n1ncc2c(Oc3cncc(Br)c3)ncnc21,test_scaffolds
COc1cccc(N(C)S(=O)(=O)Cc2c(F)cccc2F)n1,test_scaffolds
O=C(CCCn1cccc1)N1CCN(C(=O)c2ccc(=O)[nH]c2)CC1,test_scaffolds
Cc1cnccc1NC(=O)NCCCN1CCCC1=O,test_scaffolds
Cc1cc(C(=O)N2CCOCC2)ccc1NCc1nnc(C(C)C)o1,test_scaffolds
C#CCN(Cc1cnc2cnccn12)C1CCc2ccccc21,test_scaffolds
CN(Cc1ccc2c(c1)OCO2)Cc1cnc(C2CC2)s1,test_scaffolds
Cc1cc(Cl)cc(C)c1CN1CCN(S(N)(=O)=O)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2c[nH]nc2C(C)(C)C)CC1,test_scaffolds
CCS(=O)(=O)N1CCN(Cc2cc(F)c(F)cc2F)CC1,test_scaffolds
COCC(=O)N1CCN(Cc2ccc(OC(F)F)c(F)c2)CC1,test_scaffolds
C#CCOc1ccc(CN2CCN(C(=O)COC)CC2)cc1,test_scaffolds
COCC(=O)N1CCN(Cc2cc(C(F)(F)F)ccc2F)CC1,test_scaffolds
CN(C)C(=O)N1CCN(Cc2cccc(OCCCC#N)c2)CC1,test_scaffolds
O=C(c1cccc2ccccc12)N1CCN(Cc2cncs2)CC1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(c3cccc(C#N)n3)C2)c1,test_scaffolds
c1coc(C2CN(Cc3ccccc3OCC3CCCO3)CCO2)c1,test_scaffolds
Cc1nnc(COC(=O)c2csc(C(C)C)n2)n1C1CC1,test_scaffolds
Cc1nnc(COC(=O)c2ccc(Br)cn2)n1C1CC1,test_scaffolds
Cc1cc(C(=O)OCc2nnc(C)n2C2CC2)ccc1F,test_scaffolds
Cc1cc(F)cc(C(=O)OCc2nnc(C)n2C2CC2)c1,test_scaffolds
Cc1cscc1C(=O)OCc1nnc(C)n1C1CC1,test_scaffolds
Cc1ccc(C(=O)OCc2nnc(C)n2C2CC2)c(F)c1,test_scaffolds
COc1cc(C(=O)OCc2nnc(C)n2C2CC2)ccc1F,test_scaffolds
Cc1nnc(COC(=O)c2ccc(N(C)C)cc2F)n1C1CC1,test_scaffolds
Cc1cccc(C(=O)OCc2nnc(C)n2C2CC2)c1Cl,test_scaffolds
CCC(NCc1nnc(C)s1)c1ccc2c(c1)OCCO2,test_scaffolds
Cc1cc(NC(=O)N(C)CC(O)C(F)(F)F)c2ncccc2c1,test_scaffolds
Cn1cc(C(C)(O)CNC2CCCc3cc(F)ccc32)cn1,test_scaffolds
Cc1cccc(C(C)(C)NCC(=O)NCC2CC2)c1,test_scaffolds
COc1cccc(F)c1C(C)NCC(=O)Nc1nncs1,test_scaffolds
CCC1Oc2cc(C(C)NCCc3scnc3C)ccc2NC1=O,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)Nc2cccc(Cl)c2C)C1,test_scaffolds
CC(NCC(=O)N(C)C)c1ccc(-c2ccncc2)cc1,test_scaffolds
CC(NCC(=O)Nc1nncs1)c1c(F)cccc1Cl,test_scaffolds
Cn1cc(CN2CCN(C(=O)CC(F)(F)F)CC2)c(C(C)(C)C)n1,test_scaffolds
CCc1nn(C)cc1CN1CCN(C(=O)OCC(C)C)CC1,test_scaffolds
COC(=O)CN(Cc1ccccc1Cl)c1ncccn1,test_scaffolds
Fc1cnc(NCC2COC3(CCCCC3)O2)nc1,test_scaffolds
Cc1ccnc(N(Cc2ccccc2)CC(C)(C)O)n1,test_scaffolds
CC(C)(O)CN(Cc1ccccc1)c1ncc(F)cn1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)c3cncc(F)c3)cc2Cl)n[nH]1,test_scaffolds
CCC(c1ccncc1)N(C)Cc1nc2ccccc2c(=O)n1C,test_scaffolds
COc1ccc(C(NCc2nccc(N)n2)C2CC2)cc1,test_scaffolds
Cc1noc(CNC(c2nc(C)no2)C(C)C)n1,test_scaffolds
O=C(NCc1cccc(-c2ccccn2)c1)N1CCCCC1CCO,test_scaffolds
Cc1csc(C(C#N)C(=O)c2cccc(Nc3cnccn3)c2)n1,test_scaffolds
COCCc1ccc(OC(=O)c2ccn3cncc3c2)cc1,test_scaffolds
CC(Nc1ccc(Cl)cc1Cl)C(=O)N1CCCS1(=O)=O,test_scaffolds
N#CC(COC(=O)c1ccn2cncc2c1)Cc1ccco1,test_scaffolds
COCc1cccc(OC(=O)c2ccn3cncc3c2)c1,test_scaffolds
O=C(OCCn1cnc2ccsc2c1=O)c1ccn2cncc2c1,test_scaffolds
COC1CCC(OC(=O)c2ccn3cncc3c2)CC1,test_scaffolds
COc1ccc(C(C)NCCc2nc(C)no2)c(Br)c1,test_scaffolds
COc1nc2ccccc2cc1CNC1CCN(C(C)C)C1=O,test_scaffolds
CCOc1cc(CNC(=O)c2ccncc2CC)ccn1,test_scaffolds
CCc1cnccc1C(=O)N1CCN(C(C)C(=O)NC(C)C)CC1,test_scaffolds
CC(C)CCn1ccc(NC2CCN(C(N)=O)CC2)n1,test_scaffolds
COc1cccc(C2C(c3nc(C4CC4)no3)CC(=O)N2C2CC2)c1,test_scaffolds
Cn1ncnc1CNC(=O)N1CCOC(Cc2ccccc2)C1,test_scaffolds
Cc1ccc(NC(=O)N(C)CC(C)(C)CN2CCOCC2)cn1,test_scaffolds
O=C(NCC(=O)N1CCOCC1)C1CCC(F)(F)CC1,test_scaffolds
CN1CCOC(C(=O)Nc2nc(CC(C)(C)C)cs2)C1,test_scaffolds
CC(C)C(=O)Nc1ccc(CNC(=O)Cc2ccc(O)cc2)cc1,test_scaffolds
CC(c1ccc(F)c(F)c1)N(C)C(=O)Cc1ccc(O)cc1,test_scaffolds
O=C(Cc1ccc(O)cc1)NCc1ccc(OCC(F)(F)F)cc1,test_scaffolds
CC(NC(=O)Cn1c(CO)nc2ccccc21)c1cccs1,test_scaffolds
COc1ccnc(NCc2ccc(OCC(F)(F)F)cc2)n1,test_scaffolds
N#Cc1cc(F)ccc1NC(=O)N1CCCCCC1,test_scaffolds
N#Cc1cc(F)ccc1NC(=O)NC1CCCCC1,test_scaffolds
N#Cc1cc(F)ccc1NC(=O)NCCc1ccccc1,test_scaffolds
N#Cc1cc(F)ccc1NC(=O)NCC1CCCO1,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccc(F)cc2C#N)cc1,test_scaffolds
COc1ccc(CCNC(=O)Nc2ccc(F)cc2C#N)cc1OC,test_scaffolds
N#Cc1cc(F)ccc1NC(=O)NCCc1ccc(F)cc1,test_scaffolds
CC1CCCCC1NC(=O)Nc1ccc(F)cc1C#N,test_scaffolds
CC1CCC(NC(=O)Nc2ccc(F)cc2C#N)CC1,test_scaffolds
CN(CCOc1ccccc1)C(=O)Nc1ccc(F)cc1C#N,test_scaffolds
Cc1ccc(OCCNC(=O)Nc2ccc(F)cc2C#N)cc1,test_scaffolds
N#Cc1cc(F)ccc1NC(=O)NCCOc1ccccc1,test_scaffolds
N#Cc1cc(F)ccc1NC(=O)NCc1ccc2c(c1)OCCO2,test_scaffolds
CN(Cc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(F)cc1C#N,test_scaffolds
COc1ccccc1CCNC(=O)Nc1ccc(F)cc1C#N,test_scaffolds
N#Cc1cc(F)ccc1NC(=O)NC(c1ccccc1)c1ccccn1,test_scaffolds
N#Cc1cc(F)ccc1NC(=O)NCCc1ccccc1F,test_scaffolds
COc1ccc(OCCN(C)C(=O)Nc2ccc(F)cc2C#N)cc1,test_scaffolds
Cc1cccc(OCCNC(=O)Nc2ccc(F)cc2C#N)c1,test_scaffolds
CN(CCOc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1C#N,test_scaffolds
CN(CCOc1ccccc1F)C(=O)Nc1ccc(F)cc1C#N,test_scaffolds
Clc1ccc(Cc2nnc(NCc3cccnc3)o2)cc1,test_scaffolds
CCC(c1ccccc1)c1nnc(NCc2cccnc2)o1,test_scaffolds
Cc1nn(C)c2ncc(C(=O)Nc3nnc(C4CC4)s3)cc12,test_scaffolds
Cc1nn(C)c2ncc(C(=O)Nc3ccnn3C3CCCCC3)cc12,test_scaffolds
CNC(=O)Cc1ccc(NC2C3CCOC3C23CCC3)cc1,test_scaffolds
CCC(C)N(Cc1ccccc1)C(=O)c1cnc2c(c1)c(C)nn2C,test_scaffolds
CN(C)S(=O)(=O)c1ccc(Cn2ccnc2-c2ccccc2)o1,test_scaffolds
CN(C)c1nc(N)nc(Cn2ccnc2-c2cccs2)n1,test_scaffolds
COC(=O)c1sccc1NC(=O)c1cnc2c(c1)c(C)nn2C,test_scaffolds
COCCOc1cccc(NC2C3CCOC3C23CCC3)c1,test_scaffolds
OCc1cccc(NCc2cn(-c3ccc(Cl)cc3)nn2)c1,test_scaffolds
COC(=O)Nc1cccc(NC2C3CCOC3C23CCC3)c1,test_scaffolds
CCC(C)Oc1cc(C(=O)Nc2cccn(C)c2=O)ccn1,test_scaffolds
O=C(Nc1cncnc1-n1cccn1)C1CCC(F)(F)CC1,test_scaffolds
c1cc(CCn2ccc(NC3C4CCOC4C34CCCC4)n2)ccn1,test_scaffolds
NC(=O)CCn1ccc(NC2Cc3ccccc3C2)n1,test_scaffolds
Cc1nn(C)c2ncc(C(=O)NCc3nc(-c4ccncc4)no3)cc12,test_scaffolds
Cc1nn(CCO)c(NC(C)c2nccs2)c1C,test_scaffolds
COc1ccc(C(C)Nc2ccc(N3CCCC3=O)cn2)cc1F,test_scaffolds
COc1cccc(C(C)Nc2ccc(N3CCCC3=O)cn2)c1,test_scaffolds
CC(Nc1ccc(N2CCCC2=O)cn1)c1ccccc1,test_scaffolds
Cc1cncc(NC(C)c2ccc(N3CCOC3=O)cc2)c1,test_scaffolds
COc1cc(NC(C)=O)ccc1NC(C)c1ccco1,test_scaffolds
COC(=O)CCCN(C)C(=O)c1cc2ccc(F)cc2nc1C,test_scaffolds
CC(Nc1cnn(CCN2CCOCC2)c1)c1nccs1,test_scaffolds
CC1CN(C(=O)Cn2cc(NC(C)c3cccnc3)cn2)CC(C)O1,test_scaffolds
COc1ccc(OC)c(CC(=O)Nc2cnc3ccccc3c2)c1,test_scaffolds
Cn1cnnc1-c1cncc(NC2CCCc3sccc32)c1,test_scaffolds
CC(C)CC(C)Nc1cnn(CC(=O)N2CCOCC2)c1,test_scaffolds
Cc1nn(C)c2nc(C3CC3)cc(C(=O)C(C#N)c3ccc(F)cn3)c12,test_scaffolds
Cc1ocnc1C(=O)OCC(C#N)Cc1ccc(Br)cc1,test_scaffolds
O=C(Cc1ccc(O)cc1)Nc1ccccc1N1CCCCC1,test_scaffolds
O=C(Cc1ccc(O)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
Cc1cc(C)c(NC(=O)Cc2cccs2)c(C)n1,test_scaffolds
CCOC(=O)c1c(C)[nH]c(C(=O)Nc2c(C)cc(C)nc2C)c1C,test_scaffolds
Cc1cc(C)c(NC(=O)COc2ccc3c(c2)CCC3)c(C)n1,test_scaffolds
Cc1cc(C)c(NC(=O)C2(C)Cc3ccccc3C(=O)O2)c(C)n1,test_scaffolds
Cc1cc(C)c(NC(=O)C2Cc3ccccc3C(=O)O2)c(C)n1,test_scaffolds
Cc1cc(C)c(NC(=O)c2sc(-c3ccccn3)nc2C)c(C)n1,test_scaffolds
CSc1cc(C(=O)Nn2cnc3sc(C)c(C)c3c2=O)ccn1,test_scaffolds
CCOc1ccccc1CNC(=O)c1ccc2nccnc2c1,test_scaffolds
CCOc1ccccc1CNC(=O)C1CC1(Cl)Cl,test_scaffolds
CCOc1ccccc1CNC(=O)c1cc(-c2ccncc2)on1,test_scaffolds
CCCCOc1cccc(NC(=O)c2c(C)nn3cccnc23)c1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)c2c(C)nn3cccnc23)c1,test_scaffolds
Cc1cccc(OCC(C)NC(=O)c2cccn2C)c1,test_scaffolds
NC(=O)c1csc(C(=O)Nc2ccc(NC(=O)C3CC3)cc2)c1,test_scaffolds
NC(=O)c1csc(C(=O)NCc2csc(-c3ccccc3)n2)c1,test_scaffolds
O=C(NC1CCN(c2ccccc2)CC1)c1cc(-c2ccncc2)on1,test_scaffolds
COc1ccccc1C1(CNC(=O)CNC(C)=O)CCCC1,test_scaffolds
COc1ccccc1C1(CNC(=O)CCNC(N)=O)CCCC1,test_scaffolds
COc1ccccc1C1(CNC(=O)c2ccc(=O)n(C)c2)CCCC1,test_scaffolds
COCCOc1cccc(C(=O)Nc2cccc3c2C(=O)NC3)c1,test_scaffolds
CC(=O)Nc1ccc(F)c(C(=O)Nc2cccc3c2C(=O)NC3)c1,test_scaffolds
CC(=O)Nc1cc(C(=O)Nc2cccc3c2C(=O)NC3)ccc1F,test_scaffolds
CC(NC(=O)C(C)(C)C)C(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
Cc1noc(CCC(=O)Nc2cccc3ncccc23)n1,test_scaffolds
O=C(Cc1ccc(O)cc1)Nc1ccccc1C(=O)N1CCCCC1,test_scaffolds
O=C(Cc1ccc(O)cc1)Nc1ccc2c(c1)OCCCO2,test_scaffolds
O=C(NCCO)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1ccc(C)n1-c1sccc1C(=O)NCCO,test_scaffolds
Cc1nc2cc(F)ccc2cc1C(=O)NCC(N)=O,test_scaffolds
O=C(Cc1ccc(O)cc1)Nc1cccc(N2CCCC2=O)c1,test_scaffolds
O=C(CCNC(=O)C1(c2ccc(Cl)cc2)CCC1)NC1CCCC1,test_scaffolds
O=C(CN1CCCCC1=O)NCCC(=O)NC1CCCC1,test_scaffolds
CC(c1ccc(F)cc1)N(C)C(=O)Cc1ccc(O)cc1,test_scaffolds
O=C(Cc1ccc(O)cc1)Nc1cc2c(cc1Cl)OCCCO2,test_scaffolds
Cn1ccnc1Sc1ccc(NC(=O)Cc2ccc(O)cc2)cc1,test_scaffolds
CC1CN(C(C)(C)CNC(=O)Cc2ccc(O)cc2)CC(C)O1,test_scaffolds
CCC(NC(=O)Cc1ccc(O)cc1)c1ccc(Cl)cc1,test_scaffolds
COC(=O)CC(NC(=O)Cc1ccc(O)cc1)c1ccccc1Cl,test_scaffolds
NC(=O)C(NC(=O)Cc1ccc(O)cc1)c1ccccc1,test_scaffolds
CN(C)S(=O)(=O)c1ccccc1CNC(=O)Cc1ccc(O)cc1,test_scaffolds
O=C(Cc1ccc(O)cc1)NCc1ccccc1OC(F)F,test_scaffolds
Cc1noc2nc(C(C)C)cc(C(=O)NCC(=O)N3CCCC3)c12,test_scaffolds
O=C(Cc1ccc(O)cc1)Nc1cnc2ccccc2c1,test_scaffolds
CC(C)C(CNC(=O)Cc1ccc(O)cc1)N1CCOCC1,test_scaffolds
CN(C)c1cc(C(F)(F)F)nc(NCc2ccc(C(N)=O)cc2)n1,test_scaffolds
COC(=O)c1ccc(F)c(NC(=O)c2ccnc3ccccc23)c1,test_scaffolds
Cc1cc(C(=O)OCCCc2cccnc2)sc1C,test_scaffolds
CC1CN(C(C)(C)CNC(=O)C2CC2(Cl)Cl)CC(C)O1,test_scaffolds
CC(C)CC(CNC(=O)Cc1ccc(O)cc1)N1CCOCC1,test_scaffolds
Cc1cc(C(=O)OCc2cccnc2)c(C)n1C(C)C,test_scaffolds
Cc1ncsc1CCOC(=O)CC1CCCC1,test_scaffolds
O=C(NCCO)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
CNC(=O)CN1CCN(C(=O)c2cc(-c3ccc(C)cc3)n[nH]2)CC1,test_scaffolds
COCc1ccc(C(=O)NCCCn2c(C)nc3ccccc32)o1,test_scaffolds
COCc1ccc(C(=O)N(C)Cc2cnn(C)c2)o1,test_scaffolds
CCCCC(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
CC(C)CCC(=O)N(Cc1cccs1)CC1CCCO1,test_scaffolds
COCc1ccc(C(=O)N2CCCC2C(=O)N(C)C)o1,test_scaffolds
O=C(COc1ccccc1O)NC(C1CC1)C1CC1,test_scaffolds
COC(=O)CC(C)NC(=O)c1cc2ccc(F)cc2nc1C,test_scaffolds
COCc1ccc(C(=O)N2CCCC(c3nnc4ccccn34)C2)o1,test_scaffolds
CNC(=O)C(NC(=O)c1cc(C(C)=O)cn1C)c1ccc(F)c(F)c1,test_scaffolds
CCc1nc2n(n1)CCCC2NC(=O)c1cnoc1-c1ccccc1,test_scaffolds
CC(=O)c1ccc(CNC(=O)c2cc(-c3ccco3)on2)nc1C,test_scaffolds
FC(F)(F)c1ccc(-n2cc(NCc3csnn3)cn2)cc1,test_scaffolds
c1ccc(-c2nc(CNc3nncs3)cs2)nc1,test_scaffolds
Cc1noc(NCc2ccc(Oc3cnccn3)cc2)n1,test_scaffolds
Cc1noc(NCc2cc3ccccc3[nH]c2=O)n1,test_scaffolds
CCCn1nc(C)c(CNc2nnc(C)s2)c1C,test_scaffolds
CCCc1nnc(NCc2cnn(CC)c2)s1,test_scaffolds
CC(C)c1nnc(NCc2csc(-c3ccccn3)n2)s1,test_scaffolds
Cc1nc(CNc2nnc(C3CCCCC3)o2)cs1,test_scaffolds
COc1cc(C)ccc1Oc1ccc(NCc2cc[nH]n2)cn1,test_scaffolds
Cc1cc(C)n2c(CNc3nnc(CC(C)(C)C)o3)cnc2n1,test_scaffolds
Cc1nn(C)cc1CNc1nnc(CC2CCCC2)s1,test_scaffolds
N#Cc1csc(CNc2nnc(Cc3ccccc3F)o2)c1,test_scaffolds
Cc1nn(C)c(C)c1CNc1ccc(Oc2cccnc2)nc1,test_scaffolds
CC(=O)Nc1ccc(NC(C)c2occc2Br)cc1,test_scaffolds
CC(=O)Nc1ccc(NC(C)Cn2cc(Br)cn2)cc1,test_scaffolds
CC(Nc1cnn(CC(=O)NC2CCCC2)c1)c1ccncc1,test_scaffolds
Cc1ccc(C(N)=O)cc1NC(C)Cn1cc(Br)cn1,test_scaffolds
Cc1ccc(NC(C)Cn2cc(Br)cn2)cc1C(N)=O,test_scaffolds
CC(CC1CCOCC1)Nc1ccc(NC(=O)C2CC2)nc1,test_scaffolds
Cn1cc(CC2CCN(C(=O)c3ccc(O)cc3F)C2)cn1,test_scaffolds
Cn1cc(CC2CCN(C(=O)c3ccc(F)c(Cl)c3F)C2)cn1,test_scaffolds
O=C(c1ccc(O)cc1F)N1CCOC2(CCCC2)C1,test_scaffolds
O=C(c1cc[nH]n1)N1CCCC(c2n[nH]c(-c3ccccc3)n2)C1,test_scaffolds
Cc1ccnc(C(NS(=O)(=O)c2cnn(C)c2)C2CC2)n1,test_scaffolds
CCCCCS(=O)(=O)N1CCC(c2nc(C)cs2)CC1,test_scaffolds
Cc1cnn(-c2ccc(C(N)=O)cc2NC(=O)C2CC=CC2)c1,test_scaffolds
Cc1cnn(-c2ccc(C(N)=O)cc2NC(=O)c2cc(C)on2)c1,test_scaffolds
O=C(NC(CO)c1ccc(Cl)c(F)c1)c1ccc[nH]1,test_scaffolds
CN(C(=O)c1ccc[nH]1)C(C(N)=O)c1cccc(Br)c1,test_scaffolds
Cc1cccc(C2(C(=O)NCCOC(N)=O)CCCC2)c1,test_scaffolds
CC(O)c1ccccc1NC(=O)c1noc2c1CCCC2,test_scaffolds
Cc1cc(C(=O)N2CCCCC2C(C)O)nn1-c1ccccc1,test_scaffolds
O=C(Nc1ccccc1CN1CCNC1=O)c1[nH]nc2c1CCCC2,test_scaffolds
O=C(CC1=CCCCC1)Nc1cccc(C(=O)N2CCCC(O)C2)c1,test_scaffolds
O=C(NC1COc2ccccc2C1)c1ccc(O)cc1F,test_scaffolds
Cc1ccc(CC(=O)Nc2ccccc2N2CCC(O)CC2)cc1O,test_scaffolds
O=C(NCCc1nc(-c2ccccn2)cs1)c1ccc(O)cc1F,test_scaffolds
c1ccc(-c2nnc(OCc3nc(-c4ccccn4)no3)o2)cc1,test_scaffolds
Cc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)N(C)c1nccs1,test_scaffolds
CC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)c2ccccc12,test_scaffolds
O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(Oc2cccnc2)C1,test_scaffolds
Cc1nn(CC(F)(F)F)c(C)c1C(C)C(=O)Nc1ncnn1C,test_scaffolds
CCC(C)C(=O)N1CCCC(C(=O)Nc2ncccc2Cl)C1,test_scaffolds
Cc1ccc(=O)n(CC(=O)N2c3ccccc3C(C)CC2(C)C)n1,test_scaffolds
Cc1nccn1-c1ncccc1NCc1nc2c(s1)CCC2,test_scaffolds
Cc1c(NCc2ccc(-n3cncn3)cc2)cnn1-c1ccccc1,test_scaffolds
O=C(NC(CC1CCC1)c1ccccc1)C1CCOCC1,test_scaffolds
Cc1cc(Br)ccc1CN1CCN(C(=O)CO)CC1,test_scaffolds
CCc1cc(C(=O)Nc2cccc(OCc3ccccn3)c2)cc(=O)[nH]1,test_scaffolds
Cc1c(C(=O)Nc2ccccc2-n2ccnn2)cnn1C1CCCC1,test_scaffolds
CCc1nc(C(=O)Nc2ccccc2-n2ccnn2)c[nH]1,test_scaffolds
CCc1cc(C(=O)Nc2ccccc2-n2ccnn2)[nH]n1,test_scaffolds
CCc1cc(C(=O)N(CC2CC2)C(C)c2ccccc2)cc(=O)[nH]1,test_scaffolds
CC(C)(C)Oc1ccc(C(=O)NCc2ncc[nH]2)cn1,test_scaffolds
CN(CC1CCCCC1O)C(=O)Nc1ccc2c(c1)C(=O)CCC2,test_scaffolds
Cc1coc(-c2ccc(C)c(NC(=O)NCC(=O)NCC3CC3)c2)n1,test_scaffolds
Cc1coc(-c2cc(NC(=O)NCC(=O)NCC3CC3)ccc2C)n1,test_scaffolds
O=C(CNC(=O)Nc1cccnc1-c1ccccc1)NCC1CC1,test_scaffolds
COCCOc1ccc(Br)cc1NC(=O)NC1CC1,test_scaffolds
CC(C)(C)Oc1ccc(C(=O)N2CCN(Cc3ccon3)CC2)cn1,test_scaffolds
O=C(CN1CCCCC1=O)Nc1csc(N2CCCCC2)n1,test_scaffolds
O=C(Nc1csc(N2CCCCC2)n1)C1CCCOC1,test_scaffolds
COc1cc2ccncc2cc1OC(=O)c1cncc(C)c1,test_scaffolds
COc1cc2ccncc2cc1OC(=O)c1scnc1C,test_scaffolds
Cc1nn(-c2ccccc2)cc1C(=O)N(C)C1(C(N)=O)CCCC1,test_scaffolds
Cc1cc(C(=O)NC(C)c2ncon2)nn1-c1ccc(F)cc1,test_scaffolds
CC(NC(=O)c1c[nH]c2ccccc12)c1ncon1,test_scaffolds
O=C(NC(CO)c1ccccc1)C1CCCN(CC(F)(F)F)C1,test_scaffolds
CC(C)(C)Sc1cc(C(=O)NCc2nnc3ccccn23)ccn1,test_scaffolds
CC(C)Cn1ncnc1CSc1nnc(C2CCCCC2)o1,test_scaffolds
Cc1cnc(SC2CCCN(c3ccc(C#N)cc3)C2=O)nc1,test_scaffolds
CC(C)c1nsc(NC(C)c2nnc3n2CCC3)n1,test_scaffolds
Cc1cc2c(N3CCC(c4nncn4C(C)C)CC3)ncnc2s1,test_scaffolds
CC(C)n1cnnc1C1CCN(c2ncc(F)cn2)CC1,test_scaffolds
Cn1cc(C(=O)CC2CCCN2c2ccc(Cl)c(C#N)n2)cn1,test_scaffolds
CCn1c(C)nnc1COn1nnc2ccc(Cl)cc21,test_scaffolds
O=C(Cn1cc(CCCO)c(C(F)(F)F)n1)N1CCOCC1,test_scaffolds
Cc1noc(Cn2cc(CCCO)c(C(F)(F)F)n2)n1,test_scaffolds
COc1ccc(F)cc1C(C)NC(=O)NC(CO)c1ccccc1,test_scaffolds
Cc1nnc(CNc2ccccc2C#Cc2ccccc2)n1C,test_scaffolds
O=C(NCc1ccc(F)c(Cl)c1)NC(CO)c1ccccc1,test_scaffolds
CC1CCCC(C)N1C(=O)N1CCCC(Cn2cncn2)C1,test_scaffolds
O=C(Nc1ccncc1)N1CCCC(Cn2cncn2)C1,test_scaffolds
COc1cc(Cl)ccc1CNC(=O)NC(CO)c1ccccc1,test_scaffolds
O=C(NC(CO)c1ccccc1)NC1CC1c1c(F)cccc1F,test_scaffolds
COc1cccc2[nH]cc(CC(=O)NCc3nc4c(C)cccc4[nH]3)c12,test_scaffolds
CCC(CC)C1CC(NC(=O)NC(C)c2ncc(C)s2)CCO1,test_scaffolds
CCC(CC)C1CC(NC(=O)NC2CCCn3ncnc32)CCO1,test_scaffolds
CCC(CC)C1CC(NC(=O)NC2C=CC(CO)C2)CCO1,test_scaffolds
COc1cc(C)ccc1CNC(=O)NC(CO)c1ccccc1,test_scaffolds
Cc1nc(CNC(=O)NC(CO)c2ccccc2)oc1C,test_scaffolds
COc1ccc(CNC(=O)NC(CO)c2ccccc2)cc1Cl,test_scaffolds
COc1cc(C(C)NC(=O)NC(CO)c2ccccc2)ccc1F,test_scaffolds
CC(NC(=O)NC(CO)c1ccccc1)c1cccc(F)c1F,test_scaffolds
COc1cccc2[nH]cc(CC(=O)NCCc3ccc[nH]3)c12,test_scaffolds
CC(=O)Nc1ccc(Cl)c(C(=O)N2CCCc3cccc(O)c32)c1,test_scaffolds
O=C(c1cccc(-n2ccnn2)c1)N1CCCc2cccc(O)c21,test_scaffolds
O=C(Cc1ccn[nH]1)N1CCCc2cccc(O)c21,test_scaffolds
CC(C)NC(=O)c1ccc(C(=O)N2CCCc3cccc(O)c32)cc1,test_scaffolds
Cc1n[nH]c(C)c1C1CCCCCN1C(=O)c1ccc(=O)n(C)c1,test_scaffolds
COc1nc(NC(=O)C2CC2c2sccc2C)n[nH]1,test_scaffolds
Cc1cccc(O)c1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
CCNc1ccc(Br)cc1NC(=O)CCc1nc[nH]n1,test_scaffolds
CN(Cc1ccc(Br)c2cccnc12)C1CCOC1,test_scaffolds
Cc1ccc(CC(=O)NCCNc2cccc(Br)c2)cn1,test_scaffolds
CC(CO)N(C)C(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1,test_scaffolds
O=C1CC(C(F)(F)F)N(S(=O)(=O)c2cccs2)CCN1,test_scaffolds
COC(=O)c1cc(F)c(C)c(NCc2ccc(CO)o2)c1,test_scaffolds
COC(=O)c1cc(NCc2ccc(CO)o2)cc(C)c1C,test_scaffolds
CSc1cc(C(=O)OCCc2cccnc2)ccn1,test_scaffolds
Cc1ccc2cc(C(=O)OCCCC(N)=O)c(C)nc2c1,test_scaffolds
Cc1ccc(CNC(=O)N(C)CC2CCCCC2O)s1,test_scaffolds
CC(CNC(=O)N(C)CC1CCCCC1O)Cn1cccn1,test_scaffolds
CC(NC(=O)NCc1ccc(OC2CCCCC2)cc1)c1nc[nH]n1,test_scaffolds
Cc1ncsc1CNC(=O)N(C)CC1CCCCC1O,test_scaffolds
COc1cc(F)ccc1NC(=O)N(CCO)C1CCCCC1,test_scaffolds
Cc1ccc(C#N)cc1NC(=O)N(CCO)C1CCCCC1,test_scaffolds
COc1ccc(C)c(NC(=O)N(CCO)C2CCCCC2)c1,test_scaffolds
O=C(NC1CCc2c(O)cccc21)N1CCCCC1c1cn[nH]c1,test_scaffolds
O=C(NCc1ccon1)N1CCCCC1c1nnc2n1CCCC2,test_scaffolds
COc1cccc2c1CCC2NC(=O)N1CCCCC1c1cn[nH]c1,test_scaffolds
CC(C)Cc1ncc(CNC(=O)N(C)CC2CCCCC2O)s1,test_scaffolds
Cc1cc[nH]c(=O)c1C(=O)NCc1cc(=O)[nH]c2ccccc12,test_scaffolds
O=S1(=O)c2cccc3cccc(c23)N1CCCn1ccnc1,test_scaffolds
N#Cc1ncn(Cc2cccc(C(=O)N3CCCCC3)c2)c1C#N,test_scaffolds
Cc1cc(O)cc(C(=O)N(Cc2ccncc2)CC2CCCO2)c1,test_scaffolds
COc1ccc2cccc(NC(=O)c3cnc4c(c3)ncn4C)c2n1,test_scaffolds
Cc1ccc(C(=O)N2CCN(Cc3cnc4cnccn34)CC2)cc1,test_scaffolds
CCn1nccc1CNc1ccc(C(=O)NC(C)C)c(C)c1,test_scaffolds
Cc1cc(NCc2ccnn2C)ccc1C(=O)NC(C)C,test_scaffolds
COc1ccc(S(=O)(=O)NC(C)(C)C)cc1NCc1ccco1,test_scaffolds
COC(=O)C(C)(C)c1ccc(NCc2ccc(C#N)o2)cc1,test_scaffolds
Cc1ccc(CNc2ccc(C)c(S(C)(=O)=O)c2)o1,test_scaffolds
Cc1ccc(NCc2ccnn2C)cc1S(C)(=O)=O,test_scaffolds
CCc1ccc(CNc2ccc(C)c(S(C)(=O)=O)c2)o1,test_scaffolds
COC(=O)c1cc(NCc2ccnn2C)ccc1Br,test_scaffolds
CCOC(=O)Nc1ccc(NCc2occc2C)cc1C#N,test_scaffolds
CCOc1cc(C(=O)N(C)C)ccc1NCc1occc1C,test_scaffolds
CCOc1cc(C(=O)N(C)C)ccc1NCc1cc(C)oc1C,test_scaffolds
CCOc1cc(C(=O)N(C)C)ccc1NCc1ccc(C)o1,test_scaffolds
CCOc1cc(C(=O)N(C)C)ccc1NCc1ccnn1C,test_scaffolds
CCNS(=O)(=O)C1CCN(Cc2c[nH]nc2C(C)(C)C)C1,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(Cc3cc(C#N)cs3)C2)c1,test_scaffolds
COCCN1CCN(Cc2cnc(C)n2-c2ccccc2)CC1=O,test_scaffolds
COCCN1CCN(Cc2cnc(C3CC3)s2)CC1=O,test_scaffolds
CCCCS(=O)(=O)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
Cc1nc(CNS(=O)(=O)Cc2ccc(Cl)cc2Cl)no1,test_scaffolds
Cc1ccc2c(c1)OCCN2C(=O)N1CCOCC1,test_scaffolds
CC1CN(C(=O)N2CCOCC2)c2ccc(F)cc2O1,test_scaffolds
Cc1nn(CC(O)COCc2ccco2)cc1Br,test_scaffolds
O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(CCO)CC1,test_scaffolds
CCc1nnc(NC(=O)c2ccc(C)c(S(N)(=O)=O)c2)s1,test_scaffolds
CCn1c(CN2CCOCC2)nc2cc(OC)c(OC)cc2c1=O,test_scaffolds
COc1ccc(OC)c(CC(=O)Nc2ccc3[nH]ncc3c2)c1,test_scaffolds
CC1CC(C(=O)N2CCC(OC3CCOCC3)CC2)CC(C)(C)C1,test_scaffolds
Cc1noc(C)c1N(C)C(=O)c1cccc(Br)c1Cl,test_scaffolds
COC(=O)CNC(=O)C(C)Sc1nc2cc(Cl)ccc2o1,test_scaffolds
COC1(CNC(=O)NC(C)c2nc(C)cs2)CCC1,test_scaffolds
CC(Cc1ccccc1C(F)(F)F)NC(=O)C1CCCO1,test_scaffolds
CCC(=O)N1CCC(C(=O)Nc2ncccc2-c2ccccc2)C1,test_scaffolds
C=CCn1c(SCc2csc(CC)n2)nnc1-c1ccncc1,test_scaffolds
COC1(CNC(=O)NCc2cn(C)nc2C(F)(F)F)CCC1,test_scaffolds
COC1CCCN(Cc2nnc(C(=O)Nc3ccccc3)s2)C1,test_scaffolds
COC1CCCN(Cc2nnc(C(=O)Nc3ccc(C)cc3)s2)C1,test_scaffolds
COc1ccc(C(NC(=O)CC2CCCCO2)C(F)(F)F)cc1,test_scaffolds
CC(=O)NCC(=O)Nc1ccc2cccc(Cl)c2n1,test_scaffolds
CN(Cc1cnc(N(C)C)nc1)Cc1ccccn1,test_scaffolds
Cc1nnc(-c2ccccc2C(=O)OCCn2cncn2)o1,test_scaffolds
Cc1ccc2nc(C)cc(C(=O)OCCC(=O)N(C)C)c2c1,test_scaffolds
CC(=O)NCC(C)OC(=O)c1cc(C)nc2cc(F)ccc12,test_scaffolds
Cn1cc(CNC(=O)CN2CCCCC2=O)cn1,test_scaffolds
Cc1ccc(N(CCC#N)C(=O)C(C)N2CCN(CCO)CC2)cc1,test_scaffolds
N#CC1(COC(=O)c2ccn3cncc3c2)CCCCC1,test_scaffolds
N#CC1(COC(=O)c2ccc3ncccc3c2)CCOCC1,test_scaffolds
Cc1ccnc(-c2ccc(NC(=O)NCCC3CCCCO3)cc2)n1,test_scaffolds
COC1(CNC(=O)Nc2ccc(C(C)(C)C)nn2)CCC1,test_scaffolds
Cc1noc(C)c1CNC(=O)Nc1ccc(Cl)c(OC(F)F)c1,test_scaffolds
Cc1n[nH]c(C)c1C(C)CC(=O)N(C)Cc1cnc(N(C)C)nc1,test_scaffolds
CC1CCN(Cc2cn(C)c(=O)n(C)c2=O)c2ccccc21,test_scaffolds
CC1CN(Cc2cnc(N3CCOCC3)nc2)c2ccccc21,test_scaffolds
CNS(=O)(=O)c1ccc(NCc2ccco2)cc1OC,test_scaffolds
Cc1ncccc1CN1CC(CCN2CCCC2=O)c2ccccc21,test_scaffolds
CCc1ccc(CNc2ccc(S(=O)(=O)N(C)C)c(OC)c2)o1,test_scaffolds
COc1cc(NCc2occc2C)ccc1S(=O)(=O)N(C)C,test_scaffolds
COc1cc(NCc2ccco2)ccc1S(=O)(=O)N(C)C,test_scaffolds
O=C1CCC(COC(=O)CCNC(=O)c2ccc(F)cc2F)N1,test_scaffolds
O=C(Nc1nnc2n1CCCC2)c1cccc2cc[nH]c12,test_scaffolds
O=C(NCc1ccn(C2CCCC2)n1)NCC1CC(=O)N(C2CC2)C1,test_scaffolds
CC(CNC(=O)C1CC1C)COCc1ccccc1,test_scaffolds
O=C(NCc1ccco1)c1ccccc1NCc1nccn1C(F)F,test_scaffolds
CC(c1ccccn1)N(C)Cc1cc(C(N)=O)cs1,test_scaffolds
c1cnn(-c2ccc(CN3CCCC4(C3)OCCO4)cc2)c1,test_scaffolds
CCn1cc(CN2CCN(C(C)=O)CC2(C)C)cn1,test_scaffolds
COC(C(=O)Nc1ccccc1N1CCC(O)CC1)c1ccccc1,test_scaffolds
N#CC(NC(=O)Cc1cccc(O)c1)c1ccc(Cl)cc1,test_scaffolds
COC(C(=O)NC(C)(C)c1nccs1)c1ccccc1,test_scaffolds
Cn1cc(CC2CCN(C(=O)c3cccc(O)c3)C2)cn1,test_scaffolds
COCC(C)(NC(=O)Cc1cccc(O)c1)c1ccccc1,test_scaffolds
CC(c1ccccc1)N(CC(N)=O)C(=O)Cc1ccc(O)cc1Cl,test_scaffolds
CC(CC(=O)c1ccco1)NC(=O)Cc1ccc(O)cc1Cl,test_scaffolds
Cn1cnc(-c2ccc(C(=O)NCC3(CCO)CCCCC3)cc2)n1,test_scaffolds
CC(C)CC1CC(C(=O)Nc2cc(Cl)ccc2O)CC(=O)N1,test_scaffolds
O=C(Cc1ccc(O)cc1Cl)NC1c2ccccc2CC1O,test_scaffolds
COC(C(=O)N(C)C1CCCc2c1cnn2C)c1ccccc1,test_scaffolds
O=C1CCC(COC(=O)c2ccc(N3CCCCC3=O)cc2)N1,test_scaffolds
N#Cc1cc2c(nc1SCCC(N)=O)CCCC2,test_scaffolds
C#CCNC(=O)C(C)Sc1nc2c(cc1C#N)CCCC2,test_scaffolds
COc1cc(CNC(=O)c2cc(C(C)C)nc3onc(C)c23)ccn1,test_scaffolds
CCN(CC1CCCO1)C(=O)C(C)NC(=O)c1ccc(Cl)cc1,test_scaffolds
Cc1ccc(C(=O)c2ccccc2C(=O)N(C)Cc2cccnc2)cc1,test_scaffolds
CC(C)(C)NC(=O)Nc1ccc(NC(=O)NCC2CCCO2)cc1,test_scaffolds
Cc1cc(NC(=O)c2cc(C(N)=O)cs2)ccc1-n1cnnn1,test_scaffolds
NS(=O)(=O)N1CCN(CC(=O)Nc2ccccc2F)CC1,test_scaffolds
Cc1cccc(-c2nnc(CN3CCN(S(N)(=O)=O)CC3)o2)c1,test_scaffolds
CCSc1cc(C(=O)N2CCN(CCO)CC2)ccn1,test_scaffolds
CSc1cc(C(=O)N2CCN(CCO)CC2)ccn1,test_scaffolds
COc1ccc(-c2n[nH]cc2C(=O)NCCc2csc(C)n2)cc1,test_scaffolds
CCc1nc(COC(=O)CC2CCCC2)cs1,test_scaffolds
COc1ccc(OC)c(CC(=O)N(C)C2CCc3ccccc32)c1,test_scaffolds
CN(C(=O)Cc1ccc(O)cc1)C1CCc2ccccc21,test_scaffolds
COc1ccc(OC)c(CC(=O)N2CCC(c3nc(C)no3)CC2)c1,test_scaffolds
CSc1cc(C(=O)N(C)C2CCCC(C)C2)ccn1,test_scaffolds
Cc1cc(C)cc(N2CCC(C(=O)N(C)C(C)c3ccco3)C2=O)c1,test_scaffolds
CC1(C)CN(C(=O)C2CCN(c3ccc(Cl)cc3)C2=O)CCO1,test_scaffolds
Cc1cc(C)cc(N2CCC(C(=O)N3CCOC(C)(C)C3)C2=O)c1,test_scaffolds
Cc1ccc(N2CCC(C(=O)N3CCOC(C)(C)C3)C2=O)cc1C,test_scaffolds
CC1(C)CN(C(=O)C2CCN(c3cc(F)cc(F)c3)C2=O)CCO1,test_scaffolds
Cc1ccc(N2CCC(C(=O)N3CCOC(C)(C)C3)C2=O)cc1,test_scaffolds
O=C(NCC1CCCO1)C1CCCCN1C(=O)c1cccs1,test_scaffolds
O=S(=O)(NCCc1nnc2ccccn12)N1CCCCC1,test_scaffolds
CCC1CCCCC1OC(=O)C1CC(=O)Nc2cc(F)ccc21,test_scaffolds
CC(=O)c1c(F)cccc1NCCc1csc(C)n1,test_scaffolds
Cc1cc(S(=O)(=O)N(C)C(C)C2CC2)c(C)s1,test_scaffolds
CC1CCCC(OC(=O)C2CC(=O)Nc3cc(F)ccc32)C1,test_scaffolds
O=C(NCCO)C1(c2ccc(Br)cc2)CCCC1,test_scaffolds
Cc1nn(CC(=O)NCCCc2ccccc2F)c(C)c1C,test_scaffolds
CCC(c1cccnc1)N(C)C(=O)c1c[nH]c(=O)c2ccccc12,test_scaffolds
CC(C)Oc1cccc(CCNC(=O)C2CCOC2)c1,test_scaffolds
Cc1csc(=O)n1CC(=O)N(Cc1cccnc1)Cc1ccco1,test_scaffolds
COCCN1C(=O)C2CCC1CN(C(=O)c1cc(C3CC3)[nH]n1)C2,test_scaffolds
O=C(c1cncc(-c2ccc(Cl)cc2)n1)N1CCCC1,test_scaffolds
CN(C)C(=O)c1ccc(CNC(=O)Cc2ccc(O)cc2)cc1,test_scaffolds
CC(C)N(C)C(=O)c1cccnc1Sc1ccccc1,test_scaffolds
Cc1nc2cc(F)ccc2cc1C(=O)N(C)C(C)C,test_scaffolds
CC(CC#N)N1CCN(Cc2cccc(Cl)c2)CC1,test_scaffolds
CC(CC#N)N1CCN(Cc2c(F)cccc2Cl)CC1,test_scaffolds
CCCNC(=O)C1CN(Cc2noc(C3CC3)n2)c2ccccc2O1,test_scaffolds
CCCNC(=O)C1CN(Cc2noc(C(C)C)n2)c2ccccc2O1,test_scaffolds
CC(CC#N)N1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1,test_scaffolds
COc1ccc(Cl)cc1CN1CCN(C(C)CC#N)CC1,test_scaffolds
CC(C)(C)C(NCC(=O)Nc1nncs1)c1ccccc1,test_scaffolds
CC(C)(C)C(NCc1nc(N)nc(N)n1)c1ccc(F)cc1,test_scaffolds
CC(C)(C)NS(=O)(=O)c1ccc(Cl)c2ncccc12,test_scaffolds
CNS(=O)(=O)c1ccc(Cl)c2ncccc12,test_scaffolds
CCNS(=O)(=O)c1ccc(Cl)c2ncccc12,test_scaffolds
C=CCNS(=O)(=O)c1ccc(Cl)c2ncccc12,test_scaffolds
CC(C)N(C)S(=O)(=O)c1ccc(Cl)c2ncccc12,test_scaffolds
CCCNS(=O)(=O)c1ccc(Cl)c2ncccc12,test_scaffolds
COC(=O)CCNS(=O)(=O)c1ccc(Cl)c2ncccc12,test_scaffolds
O=S(=O)(NCCn1ccnc1)c1ccc(Cl)c2ncccc12,test_scaffolds
CCNC(=O)CNS(=O)(=O)c1ccc(Cl)c2ncccc12,test_scaffolds
CN(Cc1cnc(N(C)C)nc1)C(=O)c1cc2ccccn2c1,test_scaffolds
O=C(OC1CCN(CC(F)F)CC1)c1cc(F)ccc1F,test_scaffolds
COc1ccccc1C(=O)OC1CCN(CC(F)F)CC1,test_scaffolds
Cc1nc(C)c(C(=O)Nc2ccnc(C)c2Cl)s1,test_scaffolds
O=C(NCc1ccc(=O)[nH]c1)c1ccc(O)c(Cl)c1,test_scaffolds
CN(C)c1nc(CS(=O)(=O)c2ncccc2Cl)ns1,test_scaffolds
CN(C)c1nc(CS(=O)(=O)c2ccc(Cl)cn2)ns1,test_scaffolds
CCOC(=O)c1sc(C=Cc2cncnc2)nc1C,test_scaffolds
Cc1ncsc1-c1nc(CNc2cc(F)c(F)cc2F)no1,test_scaffolds
Cc1nnc(CN(C(=O)c2cc(C)c(C)cc2Cl)C(C)(C)C)o1,test_scaffolds
Cc1cc(Cl)c(C(=O)Nc2nccn(C3CC3)c2=O)cc1C,test_scaffolds
Cn1ncc2c(=O)c(C(=O)N3CCCC3c3cccs3)c[nH]c21,test_scaffolds
Cc1nscc1C(=O)OCc1nc2ccc(F)cc2o1,test_scaffolds
Cc1nscc1C(=O)OCc1ccc2c(c1)COC2,test_scaffolds
Cc1nscc1C(=O)N1CCN(C(=O)Cc2c(C)noc2C)CC1,test_scaffolds
Cc1cc(NC(=O)c2csnc2C)n(-c2ccccc2F)n1,test_scaffolds
Cc1nscc1C(=O)N1CCN(C(C)C(=O)NC(C)C)CC1,test_scaffolds
Cc1nscc1C(=O)NC(C#N)c1cnn(-c2ccccc2)c1,test_scaffolds
CN(CCN(C)c1ccccc1)C(=O)c1c[nH]c2c(cnn2C)c1=O,test_scaffolds
Cc1nscc1C(=O)NC1CCC(Oc2ccccc2C#N)CC1,test_scaffolds
COC(=O)c1ccc(Cl)c(CNC2(C(N)=O)CCCCC2)c1,test_scaffolds
COc1ccc(Cn2nc(C)cc2NC(=O)c2csnc2C)cc1,test_scaffolds
COc1ccc2c(c1)OCC(NC(=O)c1csnc1C)C2,test_scaffolds
COCc1noc(-c2cccc(NC(=O)c3csnc3C)c2C)n1,test_scaffolds
CN(C)C(=O)CC1CCN(C(=O)NCc2ccc3c(c2)CCC3)CC1,test_scaffolds
Cc1n[nH]c(C)c1C1CCCCCN1C(=O)NCCC1CC1,test_scaffolds
O=C1CCCCN1CSc1nnnn1CCc1cccs1,test_scaffolds
O=C1CCCCN1CSc1nnc2ccc(C(F)(F)F)cn12,test_scaffolds
Cc1nnc(SCc2nc(C)c3ccccc3n2)c(C#N)c1C,test_scaffolds
COc1ccc(CC(C)C(=O)N=c2[nH]cc(C)[nH]2)cc1OC,test_scaffolds
Cc1[nH]cc(C(=O)NCc2csc(=O)[nH]2)c(=O)c1Br,test_scaffolds
Cc1ncc(Cl)c(C(=O)Nc2n[nH]c(Cc3cccc(F)c3)n2)n1,test_scaffolds
Cc1nn(C)cc1C(=O)Nc1n[nH]c(Cc2cccc(F)c2)n1,test_scaffolds
CCOC(=O)c1cc(NC(=O)C2CCC(F)(F)CC2)[nH]n1,test_scaffolds
Cc1nc(CN(C)C(=O)Nc2cccc(-c3nccs3)c2)no1,test_scaffolds
FC(F)(F)CN1CCC(Nc2ccc(-n3ccnn3)cc2)CC1,test_scaffolds
Cc1nc(CN(C)C(=O)Nc2ccc3c(c2)C(=O)CCC3)no1,test_scaffolds
COc1ccc(C(=O)N=c2sccn2C)cc1-n1cnnn1,test_scaffolds
Cc1ccc(-c2ccc(C(=O)NCCC(=O)N3CCCC3)s2)o1,test_scaffolds
Cc1oc(-c2nc(-c3cccs3)no2)cc1S(N)(=O)=O,test_scaffolds
NS(=O)(=O)c1cc(-c2nc(-c3ccccn3)no2)co1,test_scaffolds
Cc1ccc(-c2noc(-c3cc(S(N)(=O)=O)c(C)o3)n2)cc1F,test_scaffolds
Cc1oc(-c2nc(-c3ccc(F)c(F)c3)no2)cc1S(N)(=O)=O,test_scaffolds
NS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3Cl)no2)o1,test_scaffolds
O=c1n(Cc2ccccc2)c2ccncc2n1Cc1nnc(C2CC2)o1,test_scaffolds
Cc1ccc(-c2ccc(C(=O)N3CCC(C4OCCO4)CC3)s2)o1,test_scaffolds
CCN(C(=O)c1ccc(OC)c(-n2cnnn2)c1)C1CCCCC1C,test_scaffolds
CC1(C)CCc2sc(CNc3ccc4nnc(CO)n4n3)cc2C1,test_scaffolds
COc1ccc(C(=O)NCC2(C3CC3)CC2)cc1-n1cnnn1,test_scaffolds
COc1ccc(C(=O)N(C)C2CCC(C)(C)CC2)cc1-n1cnnn1,test_scaffolds
Cc1ccc(-c2ccc(C(=O)OC(C)c3nnc(C)o3)s2)o1,test_scaffolds
Cc1cc(C(=O)OC(C)c2nc3ccccc3o2)no1,test_scaffolds
CC(OC(=O)c1ccc(=O)n(C)c1)c1nc2ccccc2o1,test_scaffolds
Cc1cc(C)n(CC(=O)Nc2cc(C3CCCC3)nn2C)n1,test_scaffolds
CC(C)c1nc(CN2CCCC(O)c3cc(F)ccc32)no1,test_scaffolds
CNC(=O)C1CN(Cc2nc(-c3ccccc3)no2)CCO1,test_scaffolds
O=C(CNC(=O)c1ccc2ccccc2c1)Nc1ccc2nncn2c1,test_scaffolds
CCCC(C)Nc1ccc(CN2CCN(C(C)=O)CC2)cc1,test_scaffolds
Cc1cccnc1CNc1ccc(NC(=O)OC(C)(C)C)nc1,test_scaffolds
Cc1ncn(CC(O)c2ccc(Br)cc2)c(=O)c1C,test_scaffolds
Cc1ncn(CCC(=O)Nc2cc(F)cc(F)c2)c(=O)c1C,test_scaffolds
Cc1ncn(CCC(=O)Nc2cccc(C(F)(F)F)c2)c(=O)c1C,test_scaffolds
Cc1ncn(CC(O)c2ccccc2Br)c(=O)c1C,test_scaffolds
Cc1cccc(OCC(O)Cn2cnc(C)c(C)c2=O)c1,test_scaffolds
Cc1ncn(CC(O)c2ccc(Cl)cc2)c(=O)c1C,test_scaffolds
Cc1ncn(CC(O)c2ccc(OC(F)(F)F)cc2)c(=O)c1C,test_scaffolds
Cc1ncn(CC(O)c2ccc(F)c(F)c2)c(=O)c1C,test_scaffolds
Cc1cc(C)cc(C(O)Cn2cnc(C)c(C)c2=O)c1,test_scaffolds
Cc1ncn(CCC(=O)Nc2cccc(Cl)c2)c(=O)c1C,test_scaffolds
Cc1ccc(F)cc1NC(=O)CCn1cnc(C)c(C)c1=O,test_scaffolds
Cc1ccc(NC(=O)CCn2cnc(C)c(C)c2=O)cc1F,test_scaffolds
Cc1ccc(C)c(OCC(O)Cn2cnc(C)c(C)c2=O)c1C,test_scaffolds
Cc1ncn(CC(O)c2ccccc2F)c(=O)c1C,test_scaffolds
Cc1ncn(CCC(=O)Nc2cccc(F)c2)c(=O)c1C,test_scaffolds
Cc1ncn(CCC(=O)Nc2cccc(C#N)c2)c(=O)c1C,test_scaffolds
Cc1cc(F)ccc1C(O)Cn1cnc(C)c(C)c1=O,test_scaffolds
Cc1ccc(OCC(O)Cn2cnc(C)c(C)c2=O)cc1,test_scaffolds
Cc1ncn(CC(O)c2cc(Cl)ccc2Cl)c(=O)c1C,test_scaffolds
Cc1ncn(CC(O)c2cccc(F)c2)c(=O)c1C,test_scaffolds
Cc1ccccc1C(O)Cn1cnc(C)c(C)c1=O,test_scaffolds
Cc1cc(C)cc(OCC(O)Cn2cnc(C)c(C)c2=O)c1,test_scaffolds
Cc1ncn(CC(O)c2ccc(C(F)(F)F)cc2)c(=O)c1C,test_scaffolds
Cc1ncn(CC(C)(O)c2cccc(C(F)(F)F)c2)c(=O)c1C,test_scaffolds
Cc1ncn(CC(O)COc2ccccc2)c(=O)c1C,test_scaffolds
Cc1ncn(CC(O)COCc2cccs2)c(=O)c1C,test_scaffolds
Cc1ccc(C)c(OCC(O)Cn2cnc(C)c(C)c2=O)c1,test_scaffolds
Cc1cc2c(=O)[nH]c(C3CC(=O)N(Cc4ccccc4)C3)nc2s1,test_scaffolds
CC(O)c1nc2ccccc2n1Cc1ncc(-c2cccc(F)c2)o1,test_scaffolds
N#Cc1c(N2CCC(NC(=O)c3cccnc3)CC2)nc2ccccn12,test_scaffolds
Cc1ccc(C(N)=O)cc1OCCOc1ccccc1C#N,test_scaffolds
N#Cc1c(N2CCN(c3ccc(C(N)=O)cc3)CC2)nc2ccccn12,test_scaffolds
CC(=O)c1ccc(S(C)(=O)=O)c(NCCc2cscn2)c1,test_scaffolds
N#Cc1c(NCC2CCOC2c2ccccc2)nc2ccccn12,test_scaffolds
CC(=O)N(C)c1ccc(OCCOc2cccc(C#N)c2)cc1,test_scaffolds
CC(O)c1cccc(OCCOc2ccccc2C#N)c1,test_scaffolds
CC(O)c1cccc(OCCOc2cccc(C#N)c2)c1,test_scaffolds
CCOc1ccc(N2CCC(Cc3cnn(C)c3)C2)nn1,test_scaffolds
Cc1ncccc1OCC(=O)N1CCCC1c1cccs1,test_scaffolds
Cc1ncccc1OCc1ccc(C(=O)N2CCCC2)cc1,test_scaffolds
O=C1NCC2CN(c3cnc4cc(Cl)c(Cl)cc4n3)CCN12,test_scaffolds
CC(C)N(C1CCC1)S(=O)(=O)c1ccc(C(F)(F)F)nc1,test_scaffolds
NC(=O)c1ccc(CNC(=O)N(c2ccccc2)c2ccccc2)o1,test_scaffolds
COc1cccc2c1CCN(C(=O)NCc1cc(C#N)ccc1F)C2,test_scaffolds
COc1cccc2c1CCN(C(=O)NCC1(C)CCCO1)C2,test_scaffolds
COC(=O)C12CCCC1CN(C(=O)Cc1c(C)noc1C)C2,test_scaffolds
CC(C)(C)Oc1c(F)cc(NC(=O)c2cnns2)cc1F,test_scaffolds
O=C(OCc1cn(-c2ccc(Cl)c(Cl)c2)nn1)c1cocn1,test_scaffolds
CCCc1ccccc1NC(=O)N1CCCC(c2nncn2CC)C1,test_scaffolds
Cc1cc(Br)c2oc(C(=O)Nc3nc[nH]n3)cc2c1,test_scaffolds
CN(CC1CC1)C(=O)c1cc2c(cc1Br)NC(=O)CO2,test_scaffolds
CCn1cnnc1C1CCCN(C(=O)Nc2cc(OC)ccc2F)C1,test_scaffolds
CCc1ccc(NC(=O)N2CCCC(c3nncn3CC)C2)cc1F,test_scaffolds
Cc1cc(C(=O)OCCCn2cccn2)cc(=O)[nH]1,test_scaffolds
CN(C)c1ncncc1NC(=O)N1CCCC(c2nccs2)C1,test_scaffolds
CCc1nc(C)c(C(C)N(C)C(=O)Nc2cncnc2N(C)C)s1,test_scaffolds
Cc1cc(C(=O)OCc2nc(C3CC3)cs2)cc(=O)[nH]1,test_scaffolds
CCC(C)(NC(=O)CNC(=O)c1cccc(F)c1)c1nccs1,test_scaffolds
CCC(C)(NC(=O)CNC(=O)c1cccc(F)c1)c1nc(C)cs1,test_scaffolds
COc1cccc(C(=O)NCC(=O)N2CC(C)C2c2ccccc2)c1,test_scaffolds
COc1cccc2c1CCN(C(=O)NC(c1nc(C)no1)C(C)C)C2,test_scaffolds
Cn1cc(CNC(=O)c2ccc[nH]2)c(-c2ccccc2)n1,test_scaffolds
COc1cccc2c1CCN(C(=O)NCCc1cscn1)C2,test_scaffolds
CCCN(C(=O)NCc1cn(C)nc1-c1ccccc1)C1CC1,test_scaffolds
Cc1ccccc1CNc1ccccc1NC(=O)c1c[nH]c(=O)cc1C,test_scaffolds
Cc1ccccc1CNc1ccccc1NC(=O)c1ccc(=O)n(C)c1,test_scaffolds
Cc1cc(C(=O)Nc2ccccc2NCCc2ccccn2)cc(=O)[nH]1,test_scaffolds
O=C(Cc1ccn[nH]1)NC12CC3CC(C1)CC(C(F)(F)F)(C3)C2,test_scaffolds
Cc1cc(NC(=O)c2coc3ccccc23)ccc1OCCO,test_scaffolds
Cc1nccc(NC(=O)C2CCOC2C)c1Cl,test_scaffolds
c1cc(CNc2nnc(CC3CC3)o2)c2ccncc2c1,test_scaffolds
O=c1oc2cc(Cl)ccc2n1Cc1nc(C2CC2)n[nH]1,test_scaffolds
Nc1nc(Cn2nc(-c3ccco3)oc2=O)nc2ccccc12,test_scaffolds
NS(=O)(=O)c1ccc(-c2nc3cscc3c(=O)[nH]2)cc1,test_scaffolds
CC(C)n1c(N)nnc1SCc1nnc(C2CC2)n1C1CC1,test_scaffolds
Cc1cc(=O)n(Cc2cn(-c3ccc(F)c(Cl)c3)nn2)cn1,test_scaffolds
N#Cc1cc(Br)ccc1N1CCCC(Cn2cncn2)C1,test_scaffolds
C#CCN1CCN(Cc2nc(-c3cccs3)n[nH]2)CC1,test_scaffolds
CC(NCC(C)(O)c1ccc(S(C)(=O)=O)cc1)c1ccncc1,test_scaffolds
COC(=O)Nc1ccc(NCc2ccnn2C)cc1F,test_scaffolds
COC(=O)Nc1ccc(NCc2ccc(C)o2)cc1F,test_scaffolds
CCn1nccc1CNc1ccc(NC(=O)OC)c(F)c1,test_scaffolds
COc1ccc(S(=O)(=O)N(C)CCCn2ccnc2)c(C)c1F,test_scaffolds
COc1cc(NC(=O)N(C)Cc2ccc(F)cc2)ncn1,test_scaffolds
COc1cc(NC(=O)NC(C)c2ccccc2)ncn1,test_scaffolds
CC(=O)c1ccc(NC(=O)Nc2cnn(C)c2)cc1Cl,test_scaffolds
CC(=O)NCC(OC(=O)c1cncc2ccccc12)c1ccccc1,test_scaffolds
COC1CCC(OC(=O)c2cncc3ccccc23)CC1,test_scaffolds
COC(=O)C1CC(OC)CN1C(C)Cc1ccsc1,test_scaffolds
Cn1cc(C2(C)CN(Cc3cc(Cl)cc4c3OCC4)CCO2)cn1,test_scaffolds
Cc1cc(COC(=O)c2csnc2C)nc(N2CCCCC2)n1,test_scaffolds
CCCC(=O)N1CCCC1C(=O)Nc1ncnc2[nH]c(C)c(C)c12,test_scaffolds
COc1cccc(C(=O)Nc2ncnc3[nH]c(C)c(C)c23)c1F,test_scaffolds
FC(F)CN1CCC(Nc2cccc(-c3ncon3)c2)CC1,test_scaffolds
O=C(C(c1ccccc1)C1CC1)N1CCc2cnccc21,test_scaffolds
O=C(c1ncoc1-c1ccccc1Cl)N1CCc2cnccc21,test_scaffolds
CC(C)CC1(C(=O)N2CCc3cnccc32)CCC1,test_scaffolds
Cn1cnc(-c2cccc(NC(=O)C3CCCO3)c2)n1,test_scaffolds
Cn1cnc(-c2cccc(NC(=O)c3ccoc3)c2)n1,test_scaffolds
O=C(Nc1ccn(-c2cccc(C(F)(F)F)c2)n1)c1cnccn1,test_scaffolds
O=C1CC(C(=O)Nc2ccn(-c3cccc(C(F)(F)F)c3)n2)CN1,test_scaffolds
Cn1cnc(-c2cccc(NC(=O)c3ccc[nH]3)c2)n1,test_scaffolds
Cc1ccc(CN(CCO)C(=O)Cc2cccc(O)c2)cc1,test_scaffolds
CCc1[nH]nc(NC2CCN(CC(=O)OC)CC2)c1C,test_scaffolds
COC(=O)CN1CCC(Nc2ccc3c(c2)nc(C2CC2)n3C)CC1,test_scaffolds
O=C(CCc1cc(F)ccc1Br)NCC1CCCO1,test_scaffolds
CC(=O)NCCc1nc(Cc2ccccc2)cs1,test_scaffolds
COC(=O)c1ccc(-c2nc3cc(F)ccc3c(=O)[nH]2)cc1,test_scaffolds
O=c1[nH]c(CCn2nnc3ccccc32)nc2cc(F)ccc12,test_scaffolds
CC(O)COc1cccc(-c2nc3cc(F)ccc3c(=O)[nH]2)c1,test_scaffolds
COCc1noc(C(C)Sc2nc(-c3cccs3)n[nH]2)n1,test_scaffolds
COc1ncc(NCc2cn(C)nc2C2CCCCC2)cc1C(N)=O,test_scaffolds
CCc1ccc(CNc2nnc(-c3ccc(S(C)(=O)=O)cc3)o2)o1,test_scaffolds
CNC(=O)C(Cc1ccccc1)Sc1nncn1-c1ccccc1,test_scaffolds
CNC(=O)C(Cc1ccccc1)Sc1nc(C)nc(C)c1C#N,test_scaffolds
CCOc1cccc(Cn2cnc3c(cnn3C(C)C)c2=O)n1,test_scaffolds
Cc1ncn(CC(O)COc2ccccc2C(F)(F)F)c(=O)c1C,test_scaffolds
CC(=O)Nc1nc(Cn2cnc3cc(F)c(C)cc3c2=O)cs1,test_scaffolds
COC(=O)C1(NC(=O)Nc2ccc(Cl)cc2Cl)CC1,test_scaffolds
CC(=O)c1cc(Br)cc(F)c1OCc1noc(C)n1,test_scaffolds
CC(C)c1ncc(Cl)c(C(=O)N(C)c2ncccc2C#N)n1,test_scaffolds
CCC(C)C(=O)N1CCCC(C(=O)N(C)c2ncccc2C#N)C1,test_scaffolds
CN(C(=O)c1ncn(-c2ccccc2)n1)c1ncccc1C#N,test_scaffolds
CSc1ccc(NC(=O)c2ccccc2-n2ccnn2)cn1,test_scaffolds
COc1ccccc1C1CCN(C(=O)c2ccccc2-n2ccnn2)C1,test_scaffolds
NC(=O)C1CCC(CNC(=O)c2ccccc2-n2ccnn2)CC1,test_scaffolds
CC(C)(C)c1noc(C2(NC(=O)Cn3ccnn3)CCCCC2)n1,test_scaffolds
CCn1c(=NC(=O)c2ccon2)[nH]c2cc(F)ccc21,test_scaffolds
CC(C#N)N1CCOC(c2nc(C(C)(C)C)cs2)C1,test_scaffolds
CC(C#N)N1CCN(Cc2ccc(Cl)cc2)C(=O)C1,test_scaffolds
c1ccc(Cc2nnc(NCCc3cscn3)s2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(NCC(O)c2cc3ccccc3s2)cc1,test_scaffolds
COC(C)C(=O)Nc1nc(Cc2ccccc2)cs1,test_scaffolds
CC(=O)NCC(=O)Nc1nc(Cc2ccccc2)cs1,test_scaffolds
CC(C)c1nccc(N2CCOCC2C(N)=O)n1,test_scaffolds
Cc1nc(-c2ccccc2)sc1NC(=O)c1ccncc1,test_scaffolds
COCc1ccccc1COC(=O)c1cccnc1,test_scaffolds
CC(C#N)N1CCC(Cn2cc(Br)cn2)CC1,test_scaffolds
Cc1cc(-n2cccn2)ccc1COC(=O)c1cocn1,test_scaffolds
CN(c1cnn(C)c1)S(=O)(=O)c1cc(Cl)cc2c1OCC2,test_scaffolds
O=C(Nc1ccc(CN2CCOCC2)c(Cl)c1)C1CCOC1,test_scaffolds
CC1(C2CCCN(C(=O)NCCn3cccc3)C2)OCCO1,test_scaffolds
O=C(NC1CCCN(c2cccnc2)C1=O)C1CCC1,test_scaffolds
Cc1noc(C)c1CC(=O)N(C)c1ncccc1Br,test_scaffolds
O=C(c1cc[nH]n1)N1CCC(c2cccc(C(F)(F)F)c2)C1,test_scaffolds
COCc1ccc(C(=O)N2CCCC2c2ccncc2)o1,test_scaffolds
O=C(C1CC1c1ccccc1Cl)N1CCCC1c1ccncc1,test_scaffolds
COc1ccnc(NC(C(N)=O)c2ccccc2)n1,test_scaffolds
COc1ccnc(Sc2nc(CCC3CCCC3)n[nH]2)n1,test_scaffolds
Cc1nc(C)c(CC(=O)N2CCC(O)(c3ccc(F)cc3)CC2)s1,test_scaffolds
O=S(=O)(NCC1CCOc2ccccc2C1)C1CC1,test_scaffolds
c1cncc(OC2CCN(Cc3nc4ccccc4[nH]3)CC2)c1,test_scaffolds
CC(C)C(Sc1ncnc2ccccc12)C(=O)N1CCCC1,test_scaffolds
O=C(c1ccnc(-c2cc(F)cc3cccnc23)c1)N1CCCCC1,test_scaffolds
CCOc1ccc(NC(=O)c2cccc3cn[nH]c23)cc1OC,test_scaffolds
c1cc(-c2nnc(SCc3noc(-c4ccsc4)n3)o2)ccn1,test_scaffolds
CCNC(=O)c1cnc2ccccc2c1C(F)(F)F,test_scaffolds
O=C(NCCO)c1cnc2ccccc2c1C(F)(F)F,test_scaffolds
COC(=O)CNC(=O)c1cnc2ccccc2c1C(F)(F)F,test_scaffolds
CC(=O)NCCNC(=O)c1cnc2ccccc2c1C(F)(F)F,test_scaffolds
Cc1ccc(NC(=O)c2cnc3ccccc3c2C(F)(F)F)nc1,test_scaffolds
CCNC(=O)CNC(=O)c1cnc2ccccc2c1C(F)(F)F,test_scaffolds
CN(CCC#N)C(=O)c1cnc2ccccc2c1C(F)(F)F,test_scaffolds
O=C(Nc1nncs1)C1CCCCN1C(=O)c1cccs1,test_scaffolds
Cc1csc(=O)n1CCC(=O)Nc1ncc(C(N)=O)s1,test_scaffolds
O=C(Cc1ccc(O)cc1)Nc1cccc(C#Cc2ccccn2)c1,test_scaffolds
COC(=O)CC(C)NC(=O)c1cnc2ccccc2c1C(F)(F)F,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2ccc(O)cc2)c1,test_scaffolds
Cc1nn(C)c2ncc(C(=O)NCc3ccc(O)cc3)cc12,test_scaffolds
O=C(NCc1ccc(O)cc1)c1ccccc1OCC1CCCO1,test_scaffolds
COc1ccc(OC)c(CC(=O)Nc2ccc(-n3ccnc3)cc2)c1,test_scaffolds
O=C(Cc1ccc(O)cc1)Nc1ccc(-n2ccnc2)cc1,test_scaffolds
COc1ccc(OC)c(CC(=O)N(C)Cc2ccc(F)cc2F)c1,test_scaffolds
CN(Cc1ccc(F)cc1F)C(=O)C1CC1(Cl)Cl,test_scaffolds
COC(=O)c1cc(NC(=O)c2ccnc3ccccc23)c(F)cc1F,test_scaffolds
Cc1noc2nc(C(C)C)cc(C(=O)N(Cc3ccccc3)C3CC3)c12,test_scaffolds
CN(Cc1ccc(F)cc1F)C(=O)Cc1ccc(O)cc1,test_scaffolds
COc1cccc(CN(C)c2nc(C)cc(C)n2)c1,test_scaffolds
CCOc1ccc(CN(C)c2nc(C)cc(C)n2)cc1,test_scaffolds
COc1ccccc1CN(C)c1nc(C)cc(C)n1,test_scaffolds
COc1ccccc1C(C)Nc1nc(C)cc(C)n1,test_scaffolds
Cc1cc(C)nc(NC(C)c2ccc(F)cc2F)n1,test_scaffolds
Cc1cc(C)nc(N2CCN(Cc3cccs3)CC2)n1,test_scaffolds
Cc1cc(C)nc(NCc2ccccc2OC(F)F)n1,test_scaffolds
CN(C)c1cc(C(F)(F)F)nc(NCc2ccc(O)cc2)n1,test_scaffolds
CCS(=O)(=O)N1CCC(CCc2cc(OC)cc(OC)c2)CC1,test_scaffolds
CC(C)COCCNS(=O)(=O)c1ccc(Cl)c2ncccc12,test_scaffolds
CS(=O)(=O)N(Cc1ccccc1)CC1CCCO1,test_scaffolds
CSc1cc(C(=O)OCC(=O)N2CCCc3ccccc32)ccn1,test_scaffolds
CSc1cc(C(=O)OCc2nc(-c3ccsc3)no2)ccn1,test_scaffolds
O=C1CC(COC(=O)c2c[nH]nc2-c2ccc(F)cc2)CN1,test_scaffolds
Nc1cccc(CNS(=O)(=O)CCC2CCCO2)c1,test_scaffolds
Cc1ccn(Cc2nc(COc3ccc(F)cc3)no2)c(=O)c1C#N,test_scaffolds
Cc1ccn(Cc2nc(Cc3ccc(F)cc3)no2)c(=O)c1C#N,test_scaffolds
Cc1ccn(CC(=O)NCC(C)(C)c2ccccc2)c(=O)c1C#N,test_scaffolds
Cc1ccn(Cc2nc3ccc(F)cc3o2)c(=O)c1C#N,test_scaffolds
c1cc(OCCC2OCCO2)cc(-c2nnco2)c1,test_scaffolds
CN(Cc1nc2ccsc2c(=O)[nH]1)c1ncnc2c1cnn2C,test_scaffolds
COC1CCCC1OC(=O)c1c(-c2ccncc2)noc1C,test_scaffolds
OCc1cn(-c2ccc(NCc3ncn(-c4ccccc4)n3)cc2)nn1,test_scaffolds
COc1ccc2ccn(Cc3ccccn3)c(=O)c2c1,test_scaffolds
O=C1c2cccc3cccc(c23)N1CCC1OCCO1,test_scaffolds
O=C(NCc1nnc(C2CC2)n1C1CC1)c1ccc(Cl)cn1,test_scaffolds
C#CCN1CCC(C(=O)NCc2nnc(C3CC3)n2C2CC2)CC1,test_scaffolds
CC(O)CC1COCCN1C(=O)NCCCc1cccs1,test_scaffolds
CCC1CCCC1NC(=O)N1CCOCC1CC(C)O,test_scaffolds
Cc1cccc(Cl)c1NC(=O)NCC1CCCO1,test_scaffolds
Cc1nnc(CN(C)Cc2nc3ccsc3c(=O)[nH]2)n1C1CC1,test_scaffolds
COCC(C)Nc1ccc(CN2CCN(C(C)=O)CC2)cc1,test_scaffolds
COc1ccc2c(c1)CCCC2CNC(=O)CCc1c(C)n[nH]c1C,test_scaffolds
CC(Cn1cccn1)Nc1cnn(CC(=O)N2CC(C)OC(C)C2)c1,test_scaffolds
CC(C)(NC(=O)CNC(=O)c1ccc(F)c(F)c1)c1nccs1,test_scaffolds
O=C(CNC(=O)c1ccc(F)c(F)c1)NCC(=O)c1ccco1,test_scaffolds
Cc1ccc(N(Cc2ccco2)C(=O)CNC(=O)c2ccoc2)cc1,test_scaffolds
O=C(CNC(=O)c1ccc(F)c(F)c1)Nc1ccc2nccnc2c1,test_scaffolds
CN(C(=O)CNC(=O)c1ccc2c(c1)CCC2)C1(C#N)CCC1,test_scaffolds
Cc1nc2nc(SC3CCOCC3)[nH]c2cc1Br,test_scaffolds
CCc1cc(-c2nc(Cc3noc(C)n3)no2)cc(=O)[nH]1,test_scaffolds
CC(C)c1nnc(CNC(=O)Nc2cccnc2)n1C,test_scaffolds
Fc1cc(F)c(NCc2nnc(C3CCC3)o2)c(Br)c1,test_scaffolds
CC1OCCN(C(=O)c2ncoc2-c2ccc(F)cc2)C1C,test_scaffolds
Cc1ncc(CN2CCOCC2CC(=O)c2ccccc2)s1,test_scaffolds
O=C(CC1COCCN1Cc1ccccn1)c1ccccc1,test_scaffolds
CN(C)c1nc(CN2CCOCC2CC(=O)c2ccccc2)ns1,test_scaffolds
O=S(=O)(c1ccc(Br)cc1F)N1CCCC1CO,test_scaffolds
CC(C)(NC(=O)CNC(=O)c1ccc(C#N)cc1)c1nccs1,test_scaffolds
Cc1cc(C)cc(C(=O)NCC(=O)NC(C)(C)c2nc(C)cs2)c1,test_scaffolds
CCC(C)(NC(=O)CNC(=O)c1ccccc1C)c1nc(C)cs1,test_scaffolds
O=S(=O)(c1ccc(Br)cc1F)N1CCC(CO)C1,test_scaffolds
Cc1cc(C)cc(C(=O)NCC(=O)Nc2c(C)ccn(C)c2=O)c1,test_scaffolds
CC(NC(=O)Nc1cccc(-c2ncn(C)n2)c1)c1nccs1,test_scaffolds
CC(NC(=O)Nc1cccc(-c2ncn(C)n2)c1)c1ccccn1,test_scaffolds
Cc1csc(CNC(=O)Nc2cccc(-c3ncn(C)n3)c2)n1,test_scaffolds
CCn1cc(NC(=O)Nc2ccc(-c3ncn(C)n3)cc2)cn1,test_scaffolds
O=C(NC1CC=CC1)N1CCN(Cc2ccccn2)CC1,test_scaffolds
COc1ccc(NC(C)=O)c(NCc2nc(-c3cccs3)n[nH]2)c1,test_scaffolds
Cc1nc(CNC(=O)N2CCN(Cc3ccccn3)CC2)oc1C,test_scaffolds
Cc1cc(S(C)(=O)=O)ccc1NCc1nc(-c2cccs2)n[nH]1,test_scaffolds
O=S(=O)(C1CCN(c2noc(-c3ccccc3)n2)C1)N1CCCC1,test_scaffolds
O=C(Cc1ccoc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1,test_scaffolds
Cc1cc(Br)ccc1N(C)C(=O)CCc1ccnn1C,test_scaffolds
Cn1nccc1CCC(=O)NCc1cc(Cl)c2c(c1)OCCCO2,test_scaffolds
N#Cc1ccc(C(F)(F)F)c(NCCCn2ccnn2)c1,test_scaffolds
CCOc1cc(N2CCN(Cc3nc(C)no3)CC2)ncn1,test_scaffolds
CCOc1cc(N(C)Cc2nc(-c3cccnc3)no2)ncn1,test_scaffolds
N#Cc1ccc(C(F)(F)F)c(NCc2ccc(C(N)=O)o2)c1,test_scaffolds
CCOc1cc(N2CC(C)OC(C)(C)C2)ncn1,test_scaffolds
COc1cc(CCC2CCN(C(=O)CC#N)CC2)cc(OC)c1,test_scaffolds
CC(=O)NCC(=O)N(CC(C)C)C1CCCc2cccnc21,test_scaffolds
COc1ccc(C(C#N)NC(=O)C(C)c2ccccc2)c(OC)c1,test_scaffolds
COCCCCS(=O)(=O)N1CCCC(n2cccn2)C1,test_scaffolds
CNC(=O)C(C)NC(=O)Cc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
CC(c1ccc(Br)cc1)N1CCN(C(=O)CC#N)CC1,test_scaffolds
O=C(c1cc2c([nH]c1=O)CCCC2)N1CCc2ccccc2C1CO,test_scaffolds
Cn1cc(CC(=O)N2CCc3ccccc3C2CO)cn1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)N1CCc2ccccc2C1CO,test_scaffolds
CCc1onc(C)c1C(=O)Nc1cccc(O)c1F,test_scaffolds
CN1CCOC(C(=O)N2CCc3ccccc3C2CO)C1,test_scaffolds
Cc1cccc(C(=O)NCCC(=O)NCc2ccccn2)c1Cl,test_scaffolds
Cc1ccc(Cl)cc1C(=O)NCCC(=O)NCc1ccccn1,test_scaffolds
Cc1cc(C(=O)NCCC(=O)NCc2ccccn2)cc(C)c1F,test_scaffolds
Cc1cccc(C)c1C(=O)NCCC(=O)NCc1ccccn1,test_scaffolds
O=C(CCNC(=O)c1ccc(Cl)c(F)c1)NCc1ccccn1,test_scaffolds
Cc1nnc(CS(=O)c2ccc3c(c2)OCCCO3)n1C,test_scaffolds
Cc1cc(C(=O)NC(C)(CO)CO)nc2ccccc12,test_scaffolds
CC(CO)(CO)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
CC(CO)(CO)NC(=O)c1cc(F)cc2cccnc12,test_scaffolds
CC(=Cc1ccc(Oc2cnccn2)cc1)c1cnccn1,test_scaffolds
Cn1cnn(Cc2nc(-c3c(F)cccc3F)cs2)c1=O,test_scaffolds
CCS(=O)(=O)N(C)Cc1nc(-c2c(F)cccc2F)cs1,test_scaffolds
Cc1nnc(-c2ccccc2-c2nc(-c3ccccn3)no2)o1,test_scaffolds
CC(C)C(=O)N1CCC(C(=O)OCc2cccnc2)CC1,test_scaffolds
CCS(=O)(=O)Nc1[nH]nc(-c2ccc(C)o2)c1C,test_scaffolds
CCCc1nc(CNC(c2ccccc2)c2ccccn2)cs1,test_scaffolds
CS(=O)(=O)N=c1cc(CCc2ccccc2)cc[nH]1,test_scaffolds
Fc1cccc(F)c1-c1csc(COCc2ncc[nH]2)n1,test_scaffolds
Cc1ncccc1CNc1ccc(N2CCNC2=O)cc1,test_scaffolds
Cc1ccccc1-c1noc(=O)n1CCOC(=O)N(C)C,test_scaffolds
CC(C)C(=O)N1CCC(C(=O)N2CCSc3ccccc32)CC1,test_scaffolds
Cc1ccc2nc(C(=O)NCc3csc(N4CCCC4)n3)cn2c1,test_scaffolds
COc1c[nH]c(C(=O)NCc2csc3c2CCCC3)cc1=O,test_scaffolds
Cc1ccc2cccc(NC(=O)NCCCNC(=O)C3CCC3)c2n1,test_scaffolds
CC(C)Cc1cc(C(=O)NCc2cn3c(n2)SCC3)[nH]n1,test_scaffolds
Cn1ccc(NC(=O)Nc2cc(F)ccc2-n2cccn2)n1,test_scaffolds
O=C(Nc1cc(F)c(F)cc1F)NC(CO)Cc1ccccc1,test_scaffolds
N#Cc1cc(F)ccc1NC(=O)NC(CO)Cc1ccccc1,test_scaffolds
O=C(c1cncc(-c2ccc(F)cc2C(F)(F)F)n1)N1CCCC1,test_scaffolds
N#CC1(c2ccccc2)CCN(C(=O)C2CC23CC3)CC1,test_scaffolds
CCCN(CC1CCCCO1)C(=O)Nc1cnc(CC)nc1,test_scaffolds
COC(=O)CCN1CCN(Cc2cn(C)nc2C)C(C)C1,test_scaffolds
Cc1cccc(C(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)n1,test_scaffolds
O=C(NCCn1cccn1)NC(c1c(F)cccc1F)C(F)(F)F,test_scaffolds
Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCCNC(=O)c1ccco1,test_scaffolds
O=C(NCCc1nnc2n1CCCC2)c1ccc(Cl)cn1,test_scaffolds
CC1(C)CCN(C(=O)Nc2ccnn2C(C)(C)C)C1,test_scaffolds
CCOC(C)C(=O)Nc1nc2c(cc1C#N)CCCC2,test_scaffolds
Cn1ncc(C(=O)OCc2nc(N)nc(N)n2)c1-n1cccc1,test_scaffolds
O=C(c1cc(=O)[nH]c2ccccc12)N1CCCC1c1ccncc1,test_scaffolds
Cc1cccc(N(C)S(=O)(=O)Cc2ccccc2F)n1,test_scaffolds
COC(=O)c1cc(CSc2cccc(OC)c2)oc1C,test_scaffolds
COc1ccc(C=Cc2nc(C3CCOCC3)no2)cc1O,test_scaffolds
Cc1nc(-c2cccc(NC(=O)c3cc(N(C)C)ccn3)c2)no1,test_scaffolds
Cn1nccc1C(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CC(C)n1nccc1C(=O)N(CCC#N)C12CC3CC(CC(C3)C1)C2,test_scaffolds
O=C(NCC1(c2ccccc2F)CC1)c1cc(O)cc(O)c1,test_scaffolds
CC(C)NC(=O)CN1CCN(C(C)c2cccc(F)c2F)CC1,test_scaffolds
CCCCc1noc(CSc2nnc(C(C)(C)C)n2N)n1,test_scaffolds
Cc1cc(CNc2cc(C(=O)N(C)C)ccn2)ccc1-n1cncn1,test_scaffolds
CC(C)c1cnc(CNc2cc(C(=O)N(C)C)ccn2)s1,test_scaffolds
CCOC(=O)c1nnc(C=Cc2ccc(-n3cncn3)c(C)c2)s1,test_scaffolds
CCc1cccc(S(=O)(=O)NCc2nnc(C)n2C2CC2)c1,test_scaffolds
Cc1c(F)cccc1S(=O)(=O)NCc1nnc(C)n1C1CC1,test_scaffolds
CC(C)C(O)Cc1nc(COc2ccc(F)cc2)no1,test_scaffolds
CCOCCN1CCN(C(=O)Nc2cccc(C)n2)CC1CC,test_scaffolds
Cc1cncc(C(=O)Nc2cc3c(cc2F)NC(=O)CC3)c1,test_scaffolds
Cn1cc(CCOC(=O)c2cnc(C(F)(F)F)nc2)cn1,test_scaffolds
Cc1[nH]c(=O)c(C(=O)N2CCn3cnnc3C2)cc1Br,test_scaffolds
Cc1csc(CNC(=O)Nc2ccnn2Cc2ccccc2F)n1,test_scaffolds
Cc1noc(C)c1CNC(=O)Nc1ccnn1Cc1ccccc1F,test_scaffolds
CC(NC(=O)Nc1ccnn1Cc1ccccc1F)c1nccs1,test_scaffolds
Cc1ncc(Br)c(C(=O)N(CCC#N)CC2CC2)n1,test_scaffolds
Cn1cc(C2CN(C(=O)CCCn3cccc3)CCO2)cn1,test_scaffolds
Cc1csc(C2COCCN2c2c(C#N)c(=O)n(C)c(=O)n2C)n1,test_scaffolds
Cc1csc(C2COCCN2C(=O)Nc2ccncc2)n1,test_scaffolds
CCC(NC(=O)N1CCCN(C(=O)C2CC2)CC1)c1nccs1,test_scaffolds
Cc1ccc(CC(C)NC(=O)N2CCCN(C(=O)C3CC3)CC2)s1,test_scaffolds
CC(C)OC(=O)c1cccnc1NCc1ccncc1,test_scaffolds
OCCOc1cncc(N2CCN(Cc3cccc(Cl)c3)CC2)n1,test_scaffolds
CCc1cnc(CNC(=O)N2CCCN(C(=O)C3CC3)CC2)s1,test_scaffolds
Cc1nc(CNC(=O)N2CCCN(C(=O)C3CC3)CC2)sc1C,test_scaffolds
CCNC(=O)CNc1ccc2cc(C#N)ccc2n1,test_scaffolds
CCNC(=O)CNc1ccc2c(Cl)ccnc2c1F,test_scaffolds
COC(=O)c1ccc2[nH]cc(C(=O)Cn3ccnc3C#N)c2c1,test_scaffolds
CS(=O)(=O)NC1CCCN(c2ccc3ccc(F)cc3n2)C1,test_scaffolds
CS(=O)(=O)NC1CCCN(c2cc(C#N)c3ccccc3n2)C1,test_scaffolds
CS(=O)(=O)NC1CCCN(c2ccc3cc(C#N)ccc3n2)C1,test_scaffolds
CCN(Cc1ccc(OC)c(OC)c1)c1ncns1,test_scaffolds
OCC(O)CNc1ccc2ccc(Cl)c(Cl)c2n1,test_scaffolds
OCC(O)CNc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
O=C1CC(NC(=O)Nc2cccc(Br)c2)CN1,test_scaffolds
O=C(NC1C2Cc3ccccc3C21)N1CCCN(C(=O)C2CC2)CC1,test_scaffolds
N#CC(C(=O)c1noc2c1CCCCC2)c1ccccn1,test_scaffolds
Cc1cc(C)c(-c2cc(NC(=O)Cn3cn[nH]c3=O)[nH]n2)cc1C,test_scaffolds
Cc1cc(Br)c(NC(=O)N(CCO)C2CC2)cc1Cl,test_scaffolds
COc1ccc2cc(NC(=O)Nc3c(C)noc3C3CC3)ccc2n1,test_scaffolds
Cc1cc(C)n(CCOC(=O)Cc2cncs2)n1,test_scaffolds
CCc1c(C)nc2ccccc2c1NC(=O)c1ccc(=O)n(C)c1,test_scaffolds
Cn1cccc1C1COCCN1Cc1nnc(C2CC2)n1C1CC1,test_scaffolds
Cc1nnc(CNC2CCCC2c2ccccc2C(F)(F)F)o1,test_scaffolds
COCCn1ccc(NC(=O)Nc2cc(F)ccc2-n2cccn2)n1,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)N(C2CC2)C(C)C(C)C)c1,test_scaffolds
Cc1cc(NC(=O)N(C2CC2)C(C)C(C)C)ccc1S(C)(=O)=O,test_scaffolds
N#CC1(c2ccccc2)CC(Nc2ccc(OCCO)nc2)C1,test_scaffolds
Cn1ncnc1COc1ccccc1-c1nccs1,test_scaffolds
O=C(Nc1cccc(OCCn2cccn2)c1)c1cccc2nn[nH]c12,test_scaffolds
CN1CCc2c(cccc2NC(=O)c2cccc3nn[nH]c23)C1,test_scaffolds
COc1ncc(NC2CC(C#N)(c3ccccc3)C2)cc1C(N)=O,test_scaffolds
C#CCCOc1ccc(CNc2ncccn2)cc1,test_scaffolds
Fc1ccc(Oc2ccc(CNc3ncncc3Cl)cn2)cc1,test_scaffolds
O=C(Nc1ccc2c(c1)COC2)NC1CCc2ncnn2C1,test_scaffolds
O=C(Nc1cc(-c2ccccc2)on1)NC1CCc2ncnn2C1,test_scaffolds
CCc1nc(NC(=O)c2cc(N3CCOCC3)ccn2)sc1C,test_scaffolds
Cc1cc(=O)[nH]c(-c2ccc(NC(=O)c3cc(N(C)C)ccn3)cc2)n1,test_scaffolds
CCn1cc(CNc2ccc(-n3cc(CO)nn3)cc2)cn1,test_scaffolds
Cc1cc(OC(F)F)c(C(=O)Nc2cnns2)s1,test_scaffolds
COc1cc(C(=O)NCc2nc(C)sc2C)cc(Cl)c1O,test_scaffolds
CCC1(C)Oc2ccc(NC(=O)c3cc[nH]c3)cc2O1,test_scaffolds
Nc1nc(N2CCCC2C(=O)NC2CC2)cc(-n2cccn2)n1,test_scaffolds
O=C(NCc1ccco1)C1CCCN1c1ncccc1F,test_scaffolds
Cc1nc(C#N)c(C#N)n1Cc1noc(C2CCCCC2)n1,test_scaffolds
NS(=O)(=O)c1cccnc1NCc1cc(-c2ccccc2)on1,test_scaffolds
CNS(=O)(=O)c1ccc(NCc2cc(-c3ccccc3)on2)nc1,test_scaffolds
CS(=O)(=O)c1ccccc1NCc1cc(-c2ccccc2)on1,test_scaffolds
c1ccc(-c2cc(CNc3nnc(-c4ccccn4)s3)no2)cc1,test_scaffolds
Fc1cccnc1NCc1cc(-c2ccccc2)on1,test_scaffolds
CCc1nc(CNc2ncccc2Cl)cs1,test_scaffolds
COc1ccccc1CN(CCO)c1ncns1,test_scaffolds
Cc1nccn1-c1cncc(NC(C)C(O)c2ccc(F)cc2)n1,test_scaffolds
Cc1cccc(NC(=O)CN(C)c2ncccc2F)n1,test_scaffolds
CC(C)Oc1cc(CNc2ncccc2F)ccn1,test_scaffolds
CCc1nc(CNc2nccc3occc23)cs1,test_scaffolds
CCOc1ccccc1OCCCC(=O)N1CC(C)(C)OC(C)(C)C1,test_scaffolds
Cc1cc(O)ccc1NC(=O)Nc1cnc2c(c1)c(C)nn2C,test_scaffolds
Cc1ccc(C(=O)NC2CC2)cc1NCc1ccc(O)cc1,test_scaffolds
CCc1nn(C)cc1NC(=O)Nc1ccc(O)cc1C,test_scaffolds
Cc1cc(O)ccc1NC(=O)Nc1ccc2c(c1)COC2,test_scaffolds
Cc1nnc(-c2ccc(NC(=O)Nc3ccc(O)c(C)c3)cc2)o1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)c2ccnc(-n3cncn3)c2)CC1,test_scaffolds
CC(=O)N1CC(C(=O)NC(C)c2ccc3c(c2)NC(=O)CO3)C1,test_scaffolds
Cc1noc(CN2CCN(Cc3ccc[nH]3)CC2)n1,test_scaffolds
CSc1cc(C(=O)N2CCN(c3ccccc3O)CC2)ccn1,test_scaffolds
CC(=O)N1CC(C(=O)NC(c2ccccc2)C2CCCCC2)C1,test_scaffolds
Cc1cc(NC(=O)c2oc3c(C)cccc3c2C)ccn1,test_scaffolds
NC(=O)C1CCCCN1C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
CSc1cc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)ccn1,test_scaffolds
NC(=O)c1csc(C(=O)Nc2nnc(C3CC3)s2)c1,test_scaffolds
CSc1cc(C(=O)NC2(C#N)CCCCC2)ccn1,test_scaffolds
CN(Cc1nccn1C(F)F)C(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
CC(C)(C)c1ccc(CNC(=O)c2ccnc(-n3cncn3)c2)cc1,test_scaffolds
Cc1c(C(=O)NCC(O)c2ccc(F)cc2)oc2c(C)cccc12,test_scaffolds
O=C(Cn1ccc2ccc(Cl)cc21)NCC(O)c1ccc(F)cc1,test_scaffolds
CN(c1ccccc1)c1ccccc1C(=O)NCC(O)c1ccco1,test_scaffolds
O=C1NCCN(C(=O)CC2C=CCC2)C1c1ccccc1Cl,test_scaffolds
Cn1cc(CNc2cccc(NC(=O)CO)c2)c(C2CCCCC2)n1,test_scaffolds
COCCOc1ccc(C#N)cc1NC(=O)c1coc2ccccc12,test_scaffolds
COCCOc1ccc(C#N)cc1NC(=O)C1CCC(F)(F)CC1,test_scaffolds
O=C(Cc1cc(F)ccc1F)NCc1ccc2[nH]c(=O)[nH]c2c1,test_scaffolds
COc1cccc(CC2CCN(C(=O)C3CCOCC3)CC2)c1,test_scaffolds
CCC1CC(C(=O)Nc2ccccc2-c2nnnn2C(C)C)CCO1,test_scaffolds
CC(CN1CCOCC1)OC(=O)c1cncc(Br)c1,test_scaffolds
CC(CN1CCOCC1)OC(=O)c1ccc(C(F)(F)F)nc1,test_scaffolds
CC(=O)c1ccc(C(=O)OCCC2CCCCO2)cc1,test_scaffolds
Cc1n[nH]c(C)c1C(C)C(=O)NCc1csc(-c2ccccc2)n1,test_scaffolds
CN(C)S(=O)(=O)CC(=O)NCC1(c2ccc(F)cc2)CCCC1,test_scaffolds
Cc1ccccc1OCCN1CCN(C(=O)c2ccc(F)cn2)CC1,test_scaffolds
CN(C)S(=O)(=O)CC(=O)NC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
O=C1NCCN(C(=O)CCn2cncn2)C1c1ccccc1Cl,test_scaffolds
Cc1nn(C)c2[nH]nc(NC(=O)CCCOC(C)C)c12,test_scaffolds
COC(=O)C1(NC(=O)Nc2ccc(Br)cc2F)CC1,test_scaffolds
CC1(C2CCCN(C(=O)c3nccc4ccccc34)C2)OCCO1,test_scaffolds
CN(C)S(=O)(=O)CC(=O)NC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2cc(F)ccc2Cl)CC1,test_scaffolds
Cc1ccc2[nH]c(C(=O)NCC(=O)c3ccco3)cc2c1C,test_scaffolds
O=C(CNC(=O)c1csc2ccccc12)c1ccco1,test_scaffolds
COC(=O)C1(NC(=O)Nc2cccc(C(F)(F)F)c2C)CC1,test_scaffolds
COC(=O)C1(NC(=O)Nc2ccc(Cl)cc2Br)CC1,test_scaffolds
O=C(NCc1ccc2[nH]c(=O)[nH]c2c1)c1nccc2ccccc12,test_scaffolds
CCOCC1CCN(C(=O)Nc2ccc(C)cn2)C1,test_scaffolds
Cc1ccc(NC(=O)NCC(=O)NCC2CC2)nc1,test_scaffolds
CSc1c(F)cc(NC(=O)NCC2CCCO2)cc1F,test_scaffolds
CSc1c(F)cc(NC(=O)Nc2c(C)n[nH]c2C)cc1F,test_scaffolds
CSc1c(F)cc(NC(=O)NC2CCC(O)CC2)cc1F,test_scaffolds
CSc1c(F)cc(NC(=O)N(C)CC2CCCO2)cc1F,test_scaffolds
CNC(=O)C(C)(C)CNC(=O)Nc1nc(Cc2ccccc2)cs1,test_scaffolds
CN(C)C(=O)CCNC(=O)Nc1nc(Cc2ccccc2)cs1,test_scaffolds
Cc1c(CNC(=O)Nc2nc(Cc3ccccc3)cs2)cnn1C,test_scaffolds
CCNC(=O)CNC(=O)Nc1nc(Cc2ccccc2)cs1,test_scaffolds
CCN(C)C(=O)Nc1nc(Cc2ccccc2)cs1,test_scaffolds
CCC(CO)NC(=O)Nc1nc(Cc2ccccc2)cs1,test_scaffolds
CN1CCOC(C(=O)Nc2nc(Cc3ccccc3)cs2)C1,test_scaffolds
Cc1cc(C(=O)Nc2cc(N(C)C)ccn2)cc(=O)[nH]1,test_scaffolds
CN(C)c1ccnc(NC(=O)c2cccc3cn[nH]c23)c1,test_scaffolds
C=CCCCC(C)NC(=O)N1CCOCC2(CCOCC2)C1,test_scaffolds
CCc1nc(C(=O)NCc2ccnc(OCc3ccccc3)c2)co1,test_scaffolds
CCC(NC(=O)c1cc(OC)no1)c1ncc(C)s1,test_scaffolds
CCc1nc(C(=O)NC(C)c2nc(-c3ccccc3OC)no2)co1,test_scaffolds
Cc1nc2ncc(C(=O)N(C)c3ccc4nc(C)sc4c3)cc2[nH]1,test_scaffolds
CN(C)C(=O)c1cc(NC(=O)c2ccc3c(c2)N(C)CC3)ccc1F,test_scaffolds
CN1CCc2ccc(C(=O)NC3CCN(c4ncccc4F)C3)cc21,test_scaffolds
Cc1noc(-c2ccccc2)c1C(=O)N1CCOC2(CCOCC2)C1,test_scaffolds
O=C(NCc1nc(-c2ccncc2)no1)c1c[nH]c2cc(F)ccc12,test_scaffolds
Cc1noc(C2COCCN2c2ncnc3cc(F)c(F)cc23)n1,test_scaffolds
COc1ccc(C(N)=O)cc1NCc1cn(C)nc1C1CCCCC1,test_scaffolds
O=C(NCCNc1noc(-c2ccccc2)n1)c1ccc(O)cc1,test_scaffolds
CCn1cc(CN2CCC(Oc3ccc(F)cc3)C2)cn1,test_scaffolds
Fc1ccc(OC2CCN(Cc3cncs3)C2)cc1,test_scaffolds
Cc1nc2ncc(C(=O)N(C)c3nc4ccccc4s3)cc2[nH]1,test_scaffolds
C#Cc1cccc(N(CC(=O)NC)C(=O)c2ccc3c(c2)N(C)CC3)c1,test_scaffolds
COc1cc(C(=O)N2CCCc3cccc(Cl)c32)on1,test_scaffolds
COc1cc(C(=O)N2CCCc3c(Cl)ccc(OC)c32)on1,test_scaffolds
COc1cc(C(=O)N2CCCc3cc(Cl)cc(F)c32)on1,test_scaffolds
Cc1nc2cc(C(=O)OC(c3cnn(C)c3)C(F)(F)F)cnc2[nH]1,test_scaffolds
Cn1c(CNC(=O)c2cccc3[nH]ccc23)nnc1C1CCC1,test_scaffolds
COc1cc(C(=O)N2CCSc3ccc(C(F)(F)F)cc32)on1,test_scaffolds
Cc1cc(NC(=O)c2ccc3c(c2)N(C)CC3)ccc1S(C)(=O)=O,test_scaffolds
CC(NCCCC#N)c1nc(-c2ccccc2)cs1,test_scaffolds
CN1CCc2ccc(C(=O)N(C)c3cccc(S(C)(=O)=O)c3)cc21,test_scaffolds
O=C(CCNC(=O)c1csc2ccccc12)NCc1ccccn1,test_scaffolds
Cc1cscc1C(=O)NCCC(=O)NCc1ccccn1,test_scaffolds
Cc1nccc(NC(=O)NCc2ccncc2)c1Cl,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(-c3ncn(C)n3)cc2)cn1,test_scaffolds
Cc1cccc(NC(=O)NCCc2ccccn2)n1,test_scaffolds
CC1CCOC1C(=O)NCc1nnc(C2CCC2)n1C,test_scaffolds
OCc1ccccc1CNc1nnc(Cc2ccc(F)cc2)s1,test_scaffolds
CCOC(=O)c1cnc2c(c(C)nn2C)c1N1CCC(C#N)CC1,test_scaffolds
CCc1ccccc1C(=O)Nc1cc2c(=O)[nH]cnc2cc1F,test_scaffolds
CN(C)c1ccc(C(=O)Nc2cc3c(=O)[nH]cnc3cc2F)c(F)c1,test_scaffolds
COc1cc(C(=O)Nc2cc3c(=O)[nH]cnc3cc2F)ccc1Cl,test_scaffolds
OCC(Cc1ccc(O)cc1)Nc1ncc(Cl)cn1,test_scaffolds
O=C(Nc1cc2c(=O)[nH]cnc2cc1F)C1CCC(F)(F)CC1,test_scaffolds
O=C(c1ccnc(OC2CCOC2)c1)N(C1CCCC1)C1CC1,test_scaffolds
O=S(=O)(NC1CCCC1)C1CCCN(c2cnccn2)C1,test_scaffolds
COC(=O)C(O)CNc1nc2cc(F)ccc2o1,test_scaffolds
Cc1ccc(OC2CCN(c3cnn(C)c(=O)c3Cl)CC2)nc1,test_scaffolds
COC(=O)c1ccccc1SCc1cc(C(=O)OC)c(C)o1,test_scaffolds
CN(C)c1cc(C(=O)NCCCC(N)=O)c2ccccc2n1,test_scaffolds
Cn1nnc2cc(C(=O)NCCc3csc4ccccc34)cnc21,test_scaffolds
CC(CNC(=O)NC(C)c1nnc2ccccn12)c1nccs1,test_scaffolds
Cc1cccc(CNC(=O)N2CCOC(CCc3ccccc3)C2)n1,test_scaffolds
Cc1csc(C(C)CNC(=O)NC2CCOCC2)n1,test_scaffolds
CN(CCc1ccc(F)cc1)C(=O)c1ccnc(OC2CCOC2)c1,test_scaffolds
Cc1noc(C)c1CNC(=O)N1CCOC(CCc2ccccc2)C1,test_scaffolds
Cc1ccc2c(n1)OCCN2Cc1nnc(C(C)C)n1C,test_scaffolds
Cc1csc(C(C)CNC(=O)NCCc2nc(C)no2)n1,test_scaffolds
Cc1ncsc1CNC(=O)NCC(C)c1nccs1,test_scaffolds
Cc1cc(-c2nnc(CNC(C)C(C)c3ccccc3)o2)c(C)o1,test_scaffolds
Cn1ccc(NC(=O)c2ccc(NC(=O)Nc3ccccc3)s2)n1,test_scaffolds
Cn1nnc2cc(C(=O)N3CCCc4cccc(Cl)c43)cnc21,test_scaffolds
Cc1cnc(C(C)CNC(=O)NCC2(C)CCCO2)s1,test_scaffolds
CC(CNC(=O)NCc1ccn(C2CCCC2)n1)c1nccs1,test_scaffolds
CCC(NC(=O)NCC(C)c1nccs1)C1CCCO1,test_scaffolds
Cc1c(CNC(=O)N2CCOC(CCc3ccccc3)C2)cnn1C,test_scaffolds
C=CC1CCN(C(=O)c2ccnc(OC3CCOC3)c2)CC1,test_scaffolds
CCc1cnccc1C(=O)OC(c1cnn(C)c1)C(F)(F)F,test_scaffolds
O=C(c1ccnc(OC2CCOC2)c1)N1CCC(C(F)(F)F)CC1,test_scaffolds
COCC(NCc1nc2ccccc2o1)c1ccco1,test_scaffolds
Cc1cccc(COC(=O)c2cnc3c(c2)nnn3C)n1,test_scaffolds
CN(Cc1cccnc1)C(=O)c1ccccc1C(=O)c1ccc(F)cc1,test_scaffolds
CC1CCOCCN1C(=O)c1cc(N(C)C)nc2ccccc12,test_scaffolds
CC1CC(C)(C)N(C(=O)c2cnc3c(c2)nnn3C)c2ccccc21,test_scaffolds
Cc1nnc(CNC2CCCCC2c2ccccc2C(F)(F)F)o1,test_scaffolds
Cc1cc(COC(=O)c2cscc2C)nc(C)n1,test_scaffolds
Cc1ncsc1C(=O)NCc1cc(Cl)cc2c1OCC2,test_scaffolds
O=C(NCCc1cccnc1)c1occc1CSc1ccccc1,test_scaffolds
CCOc1cccc2cc(C(C)NCc3noc(C)n3)oc12,test_scaffolds
O=C(NC1(Cc2ccccc2)CCCC1)C1CCOC1,test_scaffolds
Cc1cc(NC(=O)CNC(=O)c2ccccc2)n(Cc2ccccc2)n1,test_scaffolds
COC(=O)c1ccc(F)c(NCC(=O)NCc2ccco2)c1,test_scaffolds
Cc1cc(C(=O)N2CCOC(CCc3ccccc3)C2)no1,test_scaffolds
O=C(c1ccon1)N1CCOC(CCc2ccccc2)C1,test_scaffolds
Cn1nccc1C(=O)N1CCOC(CCc2ccccc2)C1,test_scaffolds
Cc1cc(C(=O)N2CCOC(CCc3ccccc3)C2)on1,test_scaffolds
Cc1nc(NC(=O)CCc2cccs2)n(C)n1,test_scaffolds
O=C(Cn1cnnn1)N1CCc2c(Br)ccc(F)c2C1,test_scaffolds
Cc1csc(C(C)NCCOc2cccc(C#N)c2)n1,test_scaffolds
COc1ccc2oc(C(C)NCc3noc(C)n3)c(C)c2c1,test_scaffolds
CC(NCCN(C)S(C)(=O)=O)c1nc(-c2ccccc2)cs1,test_scaffolds
Cc1nc(CNC(C)c2cc3cc(Cl)ccc3o2)no1,test_scaffolds
CC(NCc1nc(C2CC2)no1)c1ncc(-c2ccccc2)o1,test_scaffolds
CCC(C)NC(=O)c1ccccc1NC(=O)c1ccc2[nH]cnc2n1,test_scaffolds
Cc1sc(C(C)NCC(N)=O)nc1-c1ccc(Cl)cc1,test_scaffolds
CC(NCC(N)=O)c1nc(-c2ccc(Br)cc2)cs1,test_scaffolds
Cc1cnc(C(C)NCCOc2cccc(C#N)c2)s1,test_scaffolds
CC(C)n1nnnc1CNC(C)(C)c1cn(-c2ccccc2)nn1,test_scaffolds
CC(NCc1nc(-c2ccco2)no1)c1cn(-c2ccccc2)nn1,test_scaffolds
Cc1noc(CNC(C)C2COc3ccccc32)n1,test_scaffolds
Cc1nnc(CN2CCOC(CCc3ccccc3)C2)o1,test_scaffolds
CC(O)CN(C(=O)Nc1ccccc1N(C)C)C1CCCCC1,test_scaffolds
CCc1cnccc1C(=O)OC(C)c1ccccn1,test_scaffolds
Cc1cc(C)c(C(=O)OCCCn2cccn2)c(=O)[nH]1,test_scaffolds
O=C(NC(CO)CO)c1ccc(-c2ccccc2F)s1,test_scaffolds
Cc1cc(C)c(C(=O)OC(c2ncccn2)C2CCCC2)c(=O)[nH]1,test_scaffolds
Cc1cc(C)c(C(=O)OCc2cc(-c3ccccc3)[nH]n2)c(=O)[nH]1,test_scaffolds
CCc1cc(C(=O)OCc2ccc(C#N)cc2C)cc(=O)[nH]1,test_scaffolds
Cc1nnc(CNC(=O)c2ccc3cc[nH]c3c2)n1C1CC1,test_scaffolds
Cc1csc(C(C)CNC(=O)Nc2cnc(C3CC3)nc2)n1,test_scaffolds
Cc1csc(C(C)CNC(=O)Nc2ccc3[nH]c(C)cc3c2)n1,test_scaffolds
COc1ccc(F)c(NC(=O)N(CC(C)O)C2CCCCC2)c1,test_scaffolds
COc1cc(F)cc(NC(=O)N(CCO)C2CCCCC2)c1,test_scaffolds
Cc1nc2cc(NC(=O)N(CCO)C(C)C)ccc2o1,test_scaffolds
COCc1cc(NC(=O)NCc2ccc(Cl)c(C)c2)ncn1,test_scaffolds
O=C(Nc1c[nH]nc1-c1ccccn1)N1CCCCC1c1cn[nH]c1,test_scaffolds
CCC(=O)c1cccc(NC(=O)N(CCO)C2CCCCC2)c1,test_scaffolds
CCc1noc(C)c1NC(=O)N1CCCCC1c1cn[nH]c1,test_scaffolds
COc1ccc(F)cc1NC(=O)N(CCO)C1CCCCC1,test_scaffolds
Cc1cc(NC(=O)N(CCO)C(C)C)c2ncccc2c1,test_scaffolds
CC(c1ccccn1)N(C)Cc1cc(C#N)cs1,test_scaffolds
CC(c1ccccn1)N(C)Cc1ncccc1C(F)(F)F,test_scaffolds
CCn1cc(C(=O)Nc2cc[nH]n2)c(=O)c2cc(Cl)ccc21,test_scaffolds
N#Cc1csc(CNc2ccc3c(c2)OCC(=O)N3)c1,test_scaffolds
O=C1COc2cc(NCc3nc4c(s3)CCC4)ccc2N1,test_scaffolds
O=C1COc2cc(NCc3cccc(-c4cccnc4)c3)ccc2N1,test_scaffolds
O=C1COc2cc(NCc3cnc(C4CCC4)s3)ccc2N1,test_scaffolds
CCC1(CNC(=O)Nc2nccn(C)c2=O)CCC1,test_scaffolds
CC1CCN(C(=O)Nc2ccccc2CN2CCNC2=O)CC1,test_scaffolds
CCC1CCN(C(=O)Nc2ccccc2CN2CCNC2=O)C1,test_scaffolds
CC1CC(C)CN(C(=O)Nc2ccccc2CN2CCNC2=O)C1,test_scaffolds
CC1CCN(C(=O)Nc2ccccc2CN2CCNC2=O)CC1C,test_scaffolds
O=C(CNc1ccccc1CN1CCNC1=O)NC1CC1,test_scaffolds
Cc1c(CNC(=O)Nc2nc(-c3cccs3)ns2)cnn1C,test_scaffolds
OC(CCc1ccccc1)Cn1cnc2c(N3CCCC3)ncnc21,test_scaffolds
O=C(c1ccccc1)c1nccn1CCS(=O)(=O)c1ccccc1,test_scaffolds
O=c1[nH]nc(CN2c3cccc4cccc(c34)S2(=O)=O)[nH]1,test_scaffolds
O=c1[nH]nc(CSc2nnc(-c3ccccc3)c3ccccc23)[nH]1,test_scaffolds
Cc1nnc(C(=O)N2CC(OCc3cccc4ccccc34)C2)s1,test_scaffolds
NS(=O)(=O)CC1CCCN1C(=O)NCc1ccc2c(c1)OCO2,test_scaffolds
CCc1nn(C)c(CC)c1CNc1nnc(-c2ccoc2C)o1,test_scaffolds
Cc1occc1-c1nnc(NCc2cnn(C)c2C)o1,test_scaffolds
CCn1nc(C)c(CNc2nnc(-c3ccoc3C)o2)c1C,test_scaffolds
Cc1occc1-c1nnc(NCc2cn(C)nc2C(C)(C)C)o1,test_scaffolds
Cc1cc(CNc2nnc(C(F)(F)F)s2)c(C)o1,test_scaffolds
Cc1nn(C)c(C)c1CNc1nnc(C(F)(F)F)s1,test_scaffolds
CCCn1cc(CNc2nnc(C(F)(F)F)s2)cn1,test_scaffolds
CCn1nc(C)c(CNc2nnc(C(F)(F)F)s2)c1C,test_scaffolds
Cn1nccc1CNc1nnc(C(F)(F)F)s1,test_scaffolds
FC(F)(F)c1nnc(NCc2csc(-c3ccccn3)n2)s1,test_scaffolds
CCc1nn(C)c(OC)c1CNc1nnc(C(F)(F)F)s1,test_scaffolds
CCn1nccc1CNc1cccnc1-n1cccn1,test_scaffolds
CC(C)(C)c1nnc(NCc2cnc(C3CC3)s2)o1,test_scaffolds
Cn1nncc1CNc1ncc(Cc2ccc(F)cc2)s1,test_scaffolds
Cn1nncc1CNc1ncc(Cc2ccc(F)c(F)c2)s1,test_scaffolds
Cn1nncc1CNc1ncc(Cc2ccc(C#N)cc2)s1,test_scaffolds
Cc1cc(-c2nnc(NCc3cccc4[nH]ccc34)o2)c(C)o1,test_scaffolds
COc1cccc(-c2nnc(NCc3ccc(C)o3)o2)c1OC,test_scaffolds
COc1cccc(CC(NS(=O)(=O)c2ccc(N)cc2)C2CC2)c1,test_scaffolds
Cc1cc(S(=O)(=O)NCC2(CCO)CCCCC2)c(C)o1,test_scaffolds
CC(C)(O)C1CCCN1C(=O)NC1CCN(c2cccs2)CC1,test_scaffolds
CC(C)c1nnc(CNC(=O)c2cccc3c2oc(=O)n3C)n1C,test_scaffolds
O=C(NCc1ncccc1F)N1CCOC(CCc2ccccc2)C1,test_scaffolds
CC(NC(=O)N1CCCC1C(C)(C)O)c1ccc(-n2ccnn2)cc1,test_scaffolds
Cc1cccc2[nH]c(CNC(=O)N3CCCC3C(C)(C)O)nc12,test_scaffolds
CCCN(CC1CCCCO1)C(=O)Nc1cnn(C)c1,test_scaffolds
Cc1cc(CNC(=O)N2CCNC(=O)C2C)ccc1Cl,test_scaffolds
Cc1cc(CNC(=O)N2CCNC(=O)CC2)ccc1Cl,test_scaffolds
Cn1c(Cn2ccc(-c3ccccc3)n2)nnc1C1CC1,test_scaffolds
Cn1c(COc2ccc(Oc3nccs3)cc2)nnc1C1CC1,test_scaffolds
Cn1c(Cn2ncc(Br)c2C2CC2)nnc1C1CC1,test_scaffolds
CC(=O)c1ccc(N(C)C)cc1OCc1ncoc1C(C)C,test_scaffolds
CC(=O)c1ccc(N(C)C)cc1OCc1noc(C(C)C)n1,test_scaffolds
Cc1ccn(Cc2nc(-c3ccsc3)no2)c(=O)c1C#N,test_scaffolds
Cc1ccn(Cc2noc3c2CCCC3)c(=O)c1C#N,test_scaffolds
Cc1ccn(Cc2cnn(C)c2C(F)(F)F)c(=O)c1C#N,test_scaffolds
Cc1nn(Cc2ccc(-n3cccn3)cc2)c(C)c1CCO,test_scaffolds
Cc1nn(Cc2nc(C(C)(C)C)no2)c(C)c1CCO,test_scaffolds
Cc1nn(Cc2ncn(-c3ccccc3)n2)c(C)c1CCO,test_scaffolds
COc1cc2ccncc2cc1OCC(=O)Nc1ccc(F)cc1F,test_scaffolds
Cc1cc(Cn2cc(CCO)cn2)c2ccccc2n1,test_scaffolds
CC(C)Cc1nc(Cn2cc(CCO)cn2)no1,test_scaffolds
CC(C)(C)c1noc(Cn2cc(CCO)cn2)n1,test_scaffolds
O=c1[nH]c(CCC2CCCCO2)nc2cc(C(F)(F)F)ccc12,test_scaffolds
CCc1ccc2nc(CCC3CCCCO3)[nH]c(=O)c2c1,test_scaffolds
COC(=O)c1coc(C(=O)Nc2ccnn2C2CCCCC2)c1,test_scaffolds
COC(=O)c1coc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)c1,test_scaffolds
COC(=O)c1coc(-c2nc(-c3cccs3)no2)c1,test_scaffolds
COC(=O)c1coc(C(=O)Nc2ccnn2Cc2ccsc2)c1,test_scaffolds
CC(C)(C)c1nc(N2CCC(C(=O)NCc3cccnc3)CC2)no1,test_scaffolds
COC(=O)c1coc(C(=O)N(C)c2nc3ccccc3s2)c1,test_scaffolds
Cc1nc2ncnn2c(NC2CS(=O)(=O)c3ccccc32)c1C,test_scaffolds
Nc1nc(N2CCC(COCc3ccccc3)C2)c2nc[nH]c2n1,test_scaffolds
N#Cc1ccccc1OCCOc1cccc(F)c1C(N)=O,test_scaffolds
OCc1cc(Br)cc(CO)c1OCC1CC1,test_scaffolds
OCc1cc(F)cc(CO)c1OCc1noc(C2CCCCC2)n1,test_scaffolds
Cc1ccc2c(OCC(=O)NCC(F)(F)F)cccc2n1,test_scaffolds
COCCC(C)(C)C(=O)N1CCC(NC(=O)c2occc2C)CC1,test_scaffolds
O=C(c1scnc1C1CCCC1)N1CCCCC1C1OCCO1,test_scaffolds
CC(C(F)(F)F)S(=O)(=O)NC1CCCn2ncnc21,test_scaffolds
CCCCCS(=O)(=O)NC1CCCn2nc(C(C)C)nc21,test_scaffolds
CCCCCS(=O)(=O)N1Cc2ccccc2CC1c1nnc(C)o1,test_scaffolds
CCCCCS(=O)(=O)N1CCC(Cn2nc(C)cc2C)CC1,test_scaffolds
Cn1cc(CNc2ccc(S(C)(=O)=O)nc2)c(-c2ccccc2)n1,test_scaffolds
CS(=O)(=O)c1ccc(NCc2c[nH]nc2-c2ccccc2F)cn1,test_scaffolds
CS(=O)(=O)c1ccc(NCc2ncccc2C(F)(F)F)cn1,test_scaffolds
CC1CCc2nc(CNc3ccc(S(C)(=O)=O)nc3)sc2C1,test_scaffolds
CCCn1cc(CNc2nnc(C(F)F)s2)cn1,test_scaffolds
CCc1ccc(CNc2nnc(C(F)F)s2)o1,test_scaffolds
Cn1cc(CNc2nnc(C(F)F)s2)c(-c2cccs2)n1,test_scaffolds
FC(F)c1nnc(NCc2csc(-c3ccccn3)n2)s1,test_scaffolds
Cc1ccncc1NCc1cn(C)nc1-c1cccs1,test_scaffolds
COc1ccc(-c2n[nH]cc2CNc2cnccc2C)cc1,test_scaffolds
N#CCc1ccc(NCc2nc3c(s2)CCC3)cc1,test_scaffolds
COC(=O)c1coc(C(=O)N(CC2CC2)c2cccnc2)c1,test_scaffolds
COc1ccccc1C(C#N)NC(=O)c1nc(C)oc1-c1ccccc1,test_scaffolds
Cc1nccc(N2CCN(C(=O)Cc3c(C)nn(C)c3C)CC2)n1,test_scaffolds
Cc1nccc(N2CCN(C(=O)c3scnc3C)CC2)n1,test_scaffolds
Cc1nccc(N2CCN(C(=O)Cc3cccnc3)CC2)n1,test_scaffolds
Cc1ccc2c(OC(=O)c3ccnn3C)cccc2n1,test_scaffolds
Cc1nccc(N2CCN(C(=O)c3cccnc3C)CC2)n1,test_scaffolds
Cc1ccc2c(OC(=O)c3cc(C)nn3C)cccc2n1,test_scaffolds
Cc1ncsc1C(=O)NCCC1(C)OCCO1,test_scaffolds
CC1(CCNC(=O)NCC2CC2c2ccccc2)OCCO1,test_scaffolds
CC1(CCNC(=O)NCCc2cc3ccccc3[nH]2)OCCO1,test_scaffolds
CC1(CCNC(=O)NCC2(c3ccccc3Cl)CC2)OCCO1,test_scaffolds
CC1(CCNC(=O)NCC2(c3c(F)cccc3F)CC2)OCCO1,test_scaffolds
COCCC(C)(C)CNC(=O)NC1CCc2nc(C)nn2C1,test_scaffolds
CCNS(=O)(=O)c1ccc(CC(=O)NCc2cccc(C)c2)cc1,test_scaffolds
COCCC(C)(C)C(=O)NC1CCN(C(=O)C2CCCCC2)CC1,test_scaffolds
CC(Cc1ccsc1)NC(=O)c1ccc2c(c1)ncn2CCO,test_scaffolds
CN(Cc1ccc2nonc2c1)C(=O)c1nn(C)c2c1CCCC2,test_scaffolds
Cc1[nH]c(=O)c(C(=O)N2CCCC2c2ccco2)c(C)c1Cl,test_scaffolds
CC(=O)Nc1cccc(C(C)OC(=O)c2ccc3c(c2)N(C)CC3)c1,test_scaffolds
Cc1csc(=NS(=O)(=O)c2cccc(N(C)C)c2)[nH]1,test_scaffolds
COc1ccc(Cn2ncnc2-c2cc(C(F)(F)F)n[nH]2)cc1,test_scaffolds
CC(C)c1nc(CN2CCN(C(=O)c3ccc[nH]3)CC2)co1,test_scaffolds
O=C(NCC(O)c1ccc(F)cc1)Nc1cnns1,test_scaffolds
CCc1cc(C(=O)N2CCN(C(=O)N(C)C)CC2)cc(=O)[nH]1,test_scaffolds
O=C(NC1CCC(O)CC1)c1cc2c(ccc3ccccc32)[nH]1,test_scaffolds
CSc1nc(C(C)C)nc(C)c1C(=O)N1CCc2ccccc2C1,test_scaffolds
COc1ccc(NC(=O)c2c(C)nc(C(C)C)nc2SC)cc1,test_scaffolds
O=c1ccc2cc(S(=O)(=O)N3CCN(CCO)CC3)ccc2o1,test_scaffolds
CCN1CCc2nc(NC(=O)C3(c4ccc(F)cc4)CC3)sc2C1,test_scaffolds
CSc1nc(C(C)C)nc(C)c1C(=O)Nc1cccc(C(N)=O)c1,test_scaffolds
CC(C)(C)OC(=O)Nc1ccc(CC(=O)NC2(C#N)CCCC2)cc1,test_scaffolds
CN(CC(=O)NC1CC1)C(=O)C1(c2cccc(Cl)c2)CC1,test_scaffolds
CSc1cc(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)ccn1,test_scaffolds
COc1ccc(O)c(C(=O)N2CCCC(C(=O)NCC3CC3)C2)c1,test_scaffolds
Cc1cccc(C(=O)N2CCCC(C(=O)NCC3CC3)C2)c1O,test_scaffolds
O=C(NCC1CC1)C1CCCN(C(=O)c2ccc(Cl)cc2O)C1,test_scaffolds
COc1cccc(C(=O)N2CCCC(C(=O)NCC3CC3)C2)c1O,test_scaffolds
CCN(CC(=O)N1CCC(n2cccn2)CC1)c1ccccc1,test_scaffolds
CC(Cc1ccco1)Nc1cc(=O)n2ccccc2n1,test_scaffolds
O=C(C1C2CCC(C2)N1C(=O)C1CC1)N1CCOCC1,test_scaffolds
Cc1ccc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)c(C)n1,test_scaffolds
CSc1cc(C(=O)Nc2ccc(Oc3ncccn3)cc2)ccn1,test_scaffolds
CCc1ccsc1C(=O)Nc1ccc2c(c1)OCC(=O)N2,test_scaffolds
CC(C)c1ccsc1C(=O)Nc1ccc2c(c1)OCC(=O)N2,test_scaffolds
CCc1ccsc1C(=O)NCc1ccn(-c2ccccc2)n1,test_scaffolds
CSc1cc(C(=O)Nc2cccc(N3CCOCC3)c2)ccn1,test_scaffolds
CCC(C)C(NC(=O)c1n[nH]c(=O)[nH]1)c1nc2ccccc2[nH]1,test_scaffolds
Cc1noc(C2CCN(C(=O)c3ccc4ccccc4c3O)CC2)n1,test_scaffolds
CCN(CC(=O)N(C)CC1CCCCO1)c1ccccc1,test_scaffolds
CNS(=O)(=O)c1ccc(C(C)NC(=O)c2cccn2C)cc1,test_scaffolds
Cc1ccc2ncc(C(=O)NCCCOCc3ccco3)c(=O)n2c1,test_scaffolds
CSc1ccc(CN(C)c2nc(C)cc(C)n2)cc1,test_scaffolds
CCOc1cc2c(cc1OCC)CN(c1nc(C)cc(C)n1)CC2,test_scaffolds
Cc1cc(C)nc(NC(C(N)=O)c2ccccc2)n1,test_scaffolds
Cc1cc(C)nc(N(C)Cc2ccc(F)cc2F)n1,test_scaffolds
Cc1cc(NCC(=O)NC(C)c2cccs2)ccc1-n1cnnn1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)N(C)C1CCCCC1,test_scaffolds
COCc1ccc(C(=O)NC2CCCc3occc32)o1,test_scaffolds
Cc1cc(-n2c(C)cc(C(=O)NC3CCCc4occc43)c2C)no1,test_scaffolds
Cn1ncc(C(=O)NC2CCCc3occc32)c1-n1cccc1,test_scaffolds
CC(C)OCC(O)CN1CCN(C(C)c2ccccc2Cl)CC1,test_scaffolds
O=C(NCCc1ccccc1)C1CCN1S(=O)(=O)c1ccccc1,test_scaffolds
O=C(C1CCN1S(=O)(=O)c1ccccc1)N1CCc2ccccc21,test_scaffolds
CC1CC1C(=O)N1CCCN(C(=O)c2ccccc2F)CC1,test_scaffolds
CCOc1cc2c(cc1CNC(=O)Cn1cnc(C#N)n1)OC(C)C2,test_scaffolds
COC(=O)c1coc(C(=O)N(Cc2cccnc2)C(C)C)c1,test_scaffolds
O=C(c1ccccc1F)N1CCCN(C(=O)C2CCOCC2)CC1,test_scaffolds
Cc1ccccc1C1C(=O)NCCN1Cc1ncnn1CC(C)C,test_scaffolds
CCCn1cc(NC(=O)N2CCN(c3ccnc(C)n3)CC2)cn1,test_scaffolds
Cc1nccc(N2CCN(C(=O)Nc3cnn(CC(C)C)c3)CC2)n1,test_scaffolds
Cc1nccc(N2CCN(C(=O)Nc3cnn(C(C)C)c3)CC2)n1,test_scaffolds
COc1ccc2c(c1)CN(C(=O)Nc1ccncc1F)CC2,test_scaffolds
CC1CCN(C(=O)C2CCN(C(=O)Nc3ccncc3F)CC2)CC1,test_scaffolds
O=C(NCc1nc(C2CC2)cs1)Nc1ccncc1F,test_scaffolds
O=C(Nc1ccncc1F)N1CCc2c(F)cc(F)cc2C1,test_scaffolds
CCn1nc(C)c(NC(=O)N2CCN(c3ccnc(C)n3)CC2)c1C,test_scaffolds
CCS(=O)(=O)c1cc(F)ccc1NC(=O)NC1CC1C,test_scaffolds
O=C(NCCc1cccc(O)c1)Nc1nc2ccccn2n1,test_scaffolds
COC(CNC(=O)Nc1nc2ccccn2n1)c1ccccc1,test_scaffolds
CCCC1CC1NC(=O)Nc1nc2ccc(F)cn2n1,test_scaffolds
CC(C)(C)CC(NC(=O)N1CCC(n2cncn2)CC1)C(F)(F)F,test_scaffolds
COC(=O)C(C)Cc1ccc(NC(=O)NC2CC2C)cc1,test_scaffolds
Cc1nccc(N2CCN(C(=O)NCCCc3ccccc3)CC2)n1,test_scaffolds
Cc1nccc(N2CCN(C(=O)NCC#Cc3ccccc3)CC2)n1,test_scaffolds
Cc1nccc(N2CCN(C(=O)NCC3Cc4ccccc43)CC2)n1,test_scaffolds
Cc1nccc(N2CCN(C(=O)NCCc3c(C)noc3C)CC2)n1,test_scaffolds
O=C(NCC(O)Cc1ccc(F)cc1F)c1ccccc1,test_scaffolds
O=C(NCC(O)Cc1ccc(F)cc1F)c1ccc(O)cc1F,test_scaffolds
Cc1nc(C)c(C(=O)NCCCN(C)c2ccccc2)o1,test_scaffolds
CCN1CC(COC(=O)c2nc(C)oc2-c2ccccc2)CC1=O,test_scaffolds
Cc1nc(C(=O)OCC2CNC(=O)C2)c(-c2ccccc2)o1,test_scaffolds
CC(=O)c1cc(C(=O)NCCCN(C)c2ccccc2)[nH]n1,test_scaffolds
Cc1c[nH]c(=NC(=O)c2scnc2C2CCCC2)[nH]1,test_scaffolds
CCCn1cc(CN2CCN(CC(=O)NC)CC2)c(C)n1,test_scaffolds
c1ccc(-c2nnc(NCc3cccc(Cn4ccnc4)c3)s2)nc1,test_scaffolds
Cc1nnc(SCC2CCc3ccccc3C2)n1CC(N)=O,test_scaffolds
CC1CCCC(CSc2nnc(CO)n2C2CC2)C1,test_scaffolds
Cc1cc(-c2ccc(N3CCCCCC3)nn2)[nH]n1,test_scaffolds
Cc1cccnc1C(NC(=O)c1cn2cc(Cl)ccc2n1)C1CC1,test_scaffolds
COc1ccc(-c2cncc(C(=O)N3CCCC3)n2)cc1,test_scaffolds
O=C(C1COCCO1)N1CCC(Oc2cccc(Cl)c2)CC1,test_scaffolds
O=S(=O)(Cc1noc2ccccc12)N1CCC2OCCCC2C1,test_scaffolds
CC(C)c1ccc(C(=O)Nc2ncn(CC(=O)N(C)C)n2)s1,test_scaffolds
CNC(=O)Cn1cnc(NC(=O)c2ccc(C(C)C)s2)n1,test_scaffolds
O=C(Nc1cncnc1N1CCCC1)c1cccc2ncccc12,test_scaffolds
COC(=O)c1ccc(C(=O)NCCCN2CCCC2=O)s1,test_scaffolds
O=C(Nc1cncnc1N1CCCC1)C1CCCOC1,test_scaffolds
CCC(CO)(CO)NC(=O)c1cc(F)cc2cccnc12,test_scaffolds
CCC(CO)(CO)NC(=O)c1cccc(-c2ccoc2)c1,test_scaffolds
O=C(NCCCC1CCCCO1)Nc1ccc(-n2ccnn2)cc1,test_scaffolds
CCC(CO)(CO)NC(=O)c1cccc2ccc(C)nc12,test_scaffolds
CC1CC(C)(C)CC(CO)(NC(=O)c2csnn2)C1,test_scaffolds
O=C(Cc1noc(CC2(O)CCCC2)n1)NCc1ccccc1,test_scaffolds
Cc1nc(Cc2noc(CC3(O)CCCCC3)n2)no1,test_scaffolds
COc1ccc(-c2noc(CC3(O)CCCC3)n2)cn1,test_scaffolds
CS(=O)(=O)c1ccc(-c2noc(CC3(O)CCCCC3)n2)cc1,test_scaffolds
CC(C)CN(C(=O)C1CC1(Cl)Cl)C1CC1,test_scaffolds
CC(C)CN(C(=O)CCc1ccsc1)C1CC1,test_scaffolds
O=C(c1ccc(F)c(Cl)c1F)N1CCCC(N2CCCC2=O)C1,test_scaffolds
Cc1nscc1C(=O)OC1CCN(Cc2ccccc2C#N)CC1,test_scaffolds
CC(C)(C)CCOC(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
CC(C)c1cc(C(=O)OCc2cncs2)nn1C,test_scaffolds
CC(C)c1ncc(C(=O)OCc2cncs2)s1,test_scaffolds
CCS(=O)(=O)c1cccc(NC2C3CCOC3C23CCC3)c1,test_scaffolds
Cc1cn2c(CN3CCCC4(C3)OCCO4)c(C)nc2s1,test_scaffolds
COc1ccccc1CN1CCN(C(C)=O)CC1(C)C,test_scaffolds
CCCn1cc(CN2CCN(C(C)=O)CC2(C)C)cn1,test_scaffolds
CC(=O)Nc1ccc(CN2CCN(C(C)=O)CC2(C)C)cc1,test_scaffolds
COc1ccc(CN2CCN(C(C)=O)CC2(C)C)cc1O,test_scaffolds
Cc1nn(C)cc1CN1CCN(CC(F)(F)F)CC1(C)C,test_scaffolds
CCn1cc(NC(C)C(=O)NCc2ccc(F)cc2)cn1,test_scaffolds
CCn1cc(NC(C)C(=O)NCc2ccccc2)cn1,test_scaffolds
CCn1cc(NC(C)C(=O)NCc2cccs2)cn1,test_scaffolds
CC(Nc1cnn(C(C)(C)C)c1)C(=O)NCc1ccccc1,test_scaffolds
Cc1nccn1-c1ccc(CNC(=O)NC2Cc3ccccc3C2)cn1,test_scaffolds
O=C(NCCn1c(=O)oc2ccccc21)NC1Cc2ccccc2C1,test_scaffolds
CC(NC(=O)NC1Cc2ccccc2C1)c1cnn(C)c1,test_scaffolds
COc1cccc(CS(=O)(=O)Nc2ccc(Cl)cn2)c1,test_scaffolds
CC(CNC(=O)NC1Cc2ccccc2C1)CN1CCOCC1,test_scaffolds
Cc1cc(C)[nH]c(=NS(=O)(=O)Cc2ccccc2F)c1,test_scaffolds
Cc1cccc(CS(=O)(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)c1,test_scaffolds
COc1cc[nH]c(=NS(=O)(=O)Cc2cccc(C)c2)c1,test_scaffolds
Cc1cccc(CS(=O)(=O)Nc2ncccc2Cl)c1,test_scaffolds
Cc1cccc(CS(=O)(=O)Nc2nc(C)cc(C)n2)c1,test_scaffolds
CC(NC(=O)NCCc1ccnn1C)c1ccc(-c2ccncc2)cc1,test_scaffolds
CCOc1cc(C(=O)NCCc2ccc(C)nc2)cc(Cl)c1O,test_scaffolds
CCn1c(C)cc(C(=O)Nc2ccc(-c3ncn(C)n3)cc2)c1C,test_scaffolds
CCC(CC#N)NC(=O)c1ccc2nc(C)ccc2c1,test_scaffolds
NC(=O)c1cnc(N2CCN(Cc3c(F)cccc3Cl)CC2)cn1,test_scaffolds
CCOC(=O)c1[nH]ncc1CNc1cnc2ccccc2c1,test_scaffolds
NC(=O)c1cnc(NC2CCOc3ccc(Br)cc32)cn1,test_scaffolds
CCOC(=O)c1cccnc1N1CCCC(n2cccn2)C1,test_scaffolds
CN1CCN(C(=O)c2c[nH]c3ccccc3c2=O)C(C)(C)C1=O,test_scaffolds
Cn1nccc1CCNC(=O)Nc1cccc(C(=O)c2ccccc2)c1,test_scaffolds
O=C(Nc1nnc2ccccn12)NC1Cc2ccccc2C1,test_scaffolds
CCn1ccc2ccc(NC(=O)NCCc3ccnn3C)cc21,test_scaffolds
Cc1noc(C)c1CNC(=O)Nc1ccc(Cl)cc1OC(F)F,test_scaffolds
Cn1cc(NC(=O)Nc2ccc(Cl)cc2OC(F)F)cn1,test_scaffolds
Cc1ccn(CC(=O)Nc2cccc3ccccc23)c(=O)c1C#N,test_scaffolds
Cc1ccn(Cc2nc3cc(C(F)(F)F)ccc3o2)c(=O)c1C#N,test_scaffolds
Cc1ncccc1C(=O)Nc1c(C)noc1-c1ccccc1,test_scaffolds
OC1CCc2cnn(Cc3cnn(-c4ccccc4)n3)c2C1,test_scaffolds
NC(=O)c1ccc(OCCc2ccc3c(c2)CCO3)cc1,test_scaffolds
NC(=O)c1cccc(OCCc2ccc3c(c2)CCO3)c1,test_scaffolds
CCOC1CC(NC(=O)NCc2ccco2)C1OC,test_scaffolds
Cc1ncsc1COC(=O)c1ccc(N2CCCC2)nc1,test_scaffolds
O=C(OCCc1cccnc1)c1ccc(N2CCCC2)nc1,test_scaffolds
CCS(=O)(=O)c1cccc(CC(=O)NCc2ccc(C)c(F)c2)c1,test_scaffolds
CCS(=O)(=O)c1cccc(CC(=O)NC2CCc3ccccc32)c1,test_scaffolds
N#CC(NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C1CC1,test_scaffolds
C#CCN(C(=O)Cc1cccc(S(=O)(=O)CC)c1)C1CCCC1,test_scaffolds
CCS(=O)(=O)c1cccc(CC(=O)N(C)C(C)c2cnn(C)c2)c1,test_scaffolds
CCN(C(=O)N1CCN(C(=O)c2ccoc2)CC1)C(C)C,test_scaffolds
CCN(C(=O)N1CCC(c2nc(C(F)(F)F)c[nH]2)CC1)C(C)C,test_scaffolds
COc1c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c(C)nn1C,test_scaffolds
CCS(=O)(=O)c1cccc(CC(=O)N(C)Cc2ccccc2C)c1,test_scaffolds
COc1cc(C(=O)NC(c2ccccc2)c2ccc3nc[nH]c3c2)on1,test_scaffolds
CCSc1cc(Cl)ccc1C(=O)NCc1ccnn1C,test_scaffolds
Cc1noc(-c2ccccc2)c1C(=O)NCCC(O)c1ccccc1,test_scaffolds
O=C(NC1(c2ncon2)CCOCC1)c1ccc2c(c1)CCC2,test_scaffolds
COC(=O)CCCC(=O)Nc1cc(C)cc2cccnc12,test_scaffolds
CCCn1cc(NC(=O)N2CC(Oc3ccc(C#N)cc3)C2)cn1,test_scaffolds
COc1c(CNC(=O)NCc2ccc3ccccc3c2)c(C)nn1C,test_scaffolds
COc1cccc(-c2cc(NC(=O)N(C)CCC3CC3)n(C)n2)c1,test_scaffolds
COc1cccc(-c2cc(NC(=O)N3CCCC(C)C3)n(C)n2)c1,test_scaffolds
CC(C)NC(=O)N1CCN(C(C)c2ccsc2)CC1,test_scaffolds
Fc1ccccc1-c1n[nH]cc1CNc1nnc(-c2ccncc2)o1,test_scaffolds
c1cncc(-c2cccc(CNc3nnc(-c4ccncc4)o3)c2)c1,test_scaffolds
Cc1cc(CNc2nnc(-c3ccncc3)o2)ccc1-n1cncn1,test_scaffolds
Cn1cc(CNc2nnc(-c3ccncc3)o2)c(-c2ccccc2)n1,test_scaffolds
NC(=O)c1ccccc1NC(=O)CCn1c(=O)sc2ccccc21,test_scaffolds
COc1cccc(Cl)c1CC(=O)NC(C(N)=O)c1ccccc1,test_scaffolds
COc1cccc(Cl)c1CC(=O)N(CC(N)=O)C1CCCC1,test_scaffolds
O=C(Nc1cnc(C2CC2)nc1)NC1CCOC(c2ccccc2)C1,test_scaffolds
CC(=O)NCCCNC(=O)N1CCN(C(C)c2ccsc2)CC1,test_scaffolds
CCc1noc(C)c1NC(=O)N1CCN(C(C)c2ccccn2)CC1,test_scaffolds
CCn1nc(C)c(NC(=O)NC2CCOC(c3ccccc3)C2)c1C,test_scaffolds
CCc1cc(N2CCC(NC(=O)Nc3cccc(C)n3)CC2)ncn1,test_scaffolds
CCOCCN1CCN(C(=O)Nc2cccc(C)n2)CC1,test_scaffolds
Cc1cccc(NC(=O)N2CCN(c3ccnc(C)n3)CC2)n1,test_scaffolds
Cc1cccc(NC(=O)N2CCCC(c3ccn[nH]3)C2)n1,test_scaffolds
Cc1cccc(NC(=O)NCCCNC(=O)c2ccc(F)cc2)n1,test_scaffolds
CC(=O)N1CCN(C(=O)Nc2cccc(C)n2)CC1,test_scaffolds
Cc1cccc(NC(=O)NCc2nc(C3CC3)cs2)n1,test_scaffolds
COC(C)(C)CNC(=O)N1CCN(C(C)c2ccsc2)CC1,test_scaffolds
Cc1cccc(NC(=O)Nc2cccc(-n3ccnn3)c2)n1,test_scaffolds
Cc1cccc(NC(=O)NC2C3CCOC3C23CCCC3)n1,test_scaffolds
Cc1cc(C)nc(NC(=O)NCC(=O)Nc2ccc(F)cc2)c1,test_scaffolds
Cc1cc(C)nc(NC(=O)N2CCC(OCC(C)C)C2)c1,test_scaffolds
COCCn1nc(C)c(NC(=O)Nc2cc(C)cc(C)n2)c1C,test_scaffolds
Cc1cc(C)nc(NC(=O)NC(C)C(=O)Nc2ccccc2)c1,test_scaffolds
Cc1cc(C)nc(NC(=O)N2CCC(c3nc(C)no3)CC2)c1,test_scaffolds
CCOCC1CCN(C(=O)Nc2cc(C)cc(C)n2)C1,test_scaffolds
Cc1cc(C)nc(NC(=O)NCC(C)(O)c2ccsc2)c1,test_scaffolds
Cc1cc(C)nc(NC(=O)NC(C)c2ccc(-n3cncn3)cc2)c1,test_scaffolds
C=CC(C)NC(=O)N1CCN(C(C)c2ccsc2)CC1,test_scaffolds
C#CCCCCNC(=O)N1CCN(C(C)c2ccsc2)CC1,test_scaffolds
Cc1cc(C)nc(NC(=O)N2CCN(C(C)C(F)(F)F)CC2)c1,test_scaffolds
Cc1cc(C)nc(NC(=O)N(C)Cc2cc(Cl)cn2C)c1,test_scaffolds
Cc1cc(C)nc(NC(=O)N2CCC(Oc3cccnc3)C2)c1,test_scaffolds
CC(c1ccccn1)N1CCN(C(=O)NC2CC=CC2)CC1,test_scaffolds
Cc1cc(C)nc(NC(=O)NCCc2ccccn2)c1,test_scaffolds
Cc1cc(C)nc(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)c1,test_scaffolds
Cc1nc(CNC(=O)N2CCN(C(C)c3ccccn3)CC2)oc1C,test_scaffolds
Cc1ocnc1CNC(=O)N1CCN(C(C)c2ccsc2)CC1,test_scaffolds
CC(c1ccsc1)N1CCN(C(=O)NCCc2ccnn2C)CC1,test_scaffolds
CCOCCC(=O)N1CCN(C(C)c2ccsc2)CC1,test_scaffolds
CCn1cc(NC(=O)Nc2cccc(OCC(F)F)n2)cn1,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1cccc(OCC(F)F)n1,test_scaffolds
COc1cccc(Cl)c1CC(=O)NCc1ccc(F)c(CO)c1,test_scaffolds
CC1CC(C)CC(C(=O)NC2(CCO)CCOCC2)C1,test_scaffolds
COc1ccc2c(c1)N(Cc1ccc(S(C)=O)cc1)CCO2,test_scaffolds
CC(c1ccccn1)N1CCN(C(=O)c2cccc3[nH]ccc23)CC1,test_scaffolds
CC(C)c1ccc(CC2CCN(C(=O)CCc3nc[nH]n3)CC2)cc1,test_scaffolds
CC(O)(CNC(=O)c1cnccn1)c1ccccc1Cl,test_scaffolds
CC(O)(CNC(=O)C1CCCO1)c1ccccc1Cl,test_scaffolds
CC(O)(CNC(=O)C1CCOC1)c1ccccc1Cl,test_scaffolds
CN1CCC(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)CC1=O,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cc(Cl)c(O)c(Cl)c2)c1C,test_scaffolds
CC(O)(CNC(=O)NCCc1cscn1)c1ccccc1Cl,test_scaffolds
O=C(NCCc1nc(-c2ccccc2)n[nH]1)c1n[nH]c2ccccc12,test_scaffolds
CCc1ccc(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)o1,test_scaffolds
O=C(NCCc1nc(-c2ccccc2)n[nH]1)c1ccco1,test_scaffolds
Cc1cc(C)n(CC(=O)NCCc2nc(-c3ccccc3)n[nH]2)n1,test_scaffolds
Cn1cccc1C1COCCN1C(=O)CCn1cccn1,test_scaffolds
Cn1cccc1C1COCCN1C(=O)Cc1cn2ccccc2n1,test_scaffolds
Cn1cccc1C1COCCN1C(=O)CCC(=O)c1cccs1,test_scaffolds
CCc1ccsc1C(=O)N1CCOCC1c1cccn1C,test_scaffolds
Cn1cccc1C1COCCN1C(=O)c1scnc1C1CC1,test_scaffolds
COc1ccc2c(c1)CCCC2CNC(=O)NCc1ccncc1,test_scaffolds
N#CC1(CS(=O)(=O)N2CCCC2CCc2ccccc2)CC1,test_scaffolds
CCNC(=O)CN1CCN(c2ccnc(Cc3ccccc3)n2)CC1,test_scaffolds
Cn1nccc1CNc1nccnc1NCc1ccnn1C,test_scaffolds
Cc1cccc(S(=O)(=O)CCCn2cnc3ccccc32)c1,test_scaffolds
CC(C)c1nc(C2(NS(=O)(=O)CC3(C#N)CC3)CCCC2)no1,test_scaffolds
C#CCn1c(=O)c2c(C(F)(F)F)cc(C)nc2n1C,test_scaffolds
Cc1n[nH]c(C)c1CNc1ccnc(Cc2ccccc2)n1,test_scaffolds
N#Cc1cc(NCc2ccc(C(N)=O)o2)ccc1C(F)(F)F,test_scaffolds
CC(C(N)=O)N1CCN(c2ccnc(Cc3ccccc3)n2)CC1,test_scaffolds
N#Cc1cc(NCC(O)c2ccncc2)ccc1C(F)(F)F,test_scaffolds
c1ccc(Cc2nccc(N3CCC(n4ccnn4)CC3)n2)cc1,test_scaffolds
O=C(Nc1ccccc1)c1ccc(N(CC2CCOC2)C2CC2)nn1,test_scaffolds
COc1ccc2c(c1)CCCC2CNC(=O)NCCc1cscn1,test_scaffolds
COc1ccc2c(c1)CCCC2CNC(=O)c1c(C)nn(C)c1C,test_scaffolds
COc1ccc2c(c1)CCCC2CNC(=O)c1cnn(C)c1,test_scaffolds
O=C(Nc1cnccn1)c1ccc2ncccc2c1,test_scaffolds
CC(Cc1cccc(F)c1)C(=O)Nc1cnccn1,test_scaffolds
Cc1ccc2cc(C(=O)Nc3cnccn3)ccc2n1,test_scaffolds
O=C(Nc1cnccn1)C1CC1c1ccc(F)cc1F,test_scaffolds
CC(CC(=O)Nc1cnccn1)c1ccc(F)cc1F,test_scaffolds
Cc1ccccc1Cc1noc(Cn2cnc(C#N)c2C#N)n1,test_scaffolds
Cc1ccc(NC(=O)c2nnc(Cn3cnc(C#N)c3C#N)s2)cc1,test_scaffolds
O=C(Nc1cnccn1)C1CC1c1cccc(F)c1,test_scaffolds
C=CC(CC(=O)Nc1cnccn1)c1ccccc1,test_scaffolds
COc1cccc2cc(C(=O)Nc3cnccn3)oc12,test_scaffolds
O=C(CCn1nc2ccccn2c1=O)Nc1cnccn1,test_scaffolds
COc1ccc(C(C)CC(=O)Nc2cnccn2)cc1,test_scaffolds
O=C(CCc1ccc(F)cc1F)Nc1cnccn1,test_scaffolds
O=C(Nc1cnccn1)c1ncccc1C(F)(F)F,test_scaffolds
O=C(CC(c1ccccc1)C(F)(F)F)Nc1cnccn1,test_scaffolds
Cc1ccc(OCc2nnc(-c3ccccc3)s2)c(CO)n1,test_scaffolds
CC1(C)CC1C(=O)NC(C(N)=O)c1ccc(F)cc1,test_scaffolds
CC1CC1C(=O)NC(C(N)=O)c1ccc(F)cc1,test_scaffolds
Cn1cc(Cl)cc1C(=O)NC(C(N)=O)c1ccc(F)cc1,test_scaffolds
CC(=O)N1CCC(CN(C)S(=O)(=O)c2c(F)cccc2Cl)C1,test_scaffolds
C=CCOC1CCN(S(=O)(=O)c2c(F)cccc2Cl)C1,test_scaffolds
Cc1nn(C(C)(C)C)cc1C(C)NC(=O)NCc1ccsc1,test_scaffolds
COC(C(=O)NC(C(N)=O)c1ccc(F)cc1)c1ccccc1,test_scaffolds
Cc1nnc(COC(=O)c2c[nH]nc2-c2ccc(Cl)cc2)n1C,test_scaffolds
O=C(OC1CCOC1)c1c[nH]nc1-c1ccccc1Cl,test_scaffolds
O=C(OC1CCOC1)c1c[nH]nc1-c1c(F)cccc1F,test_scaffolds
O=C(OC1CCOC1)c1c[nH]nc1-c1ccc(F)cc1,test_scaffolds
O=C(OCCN1CCCCC1=O)c1c[nH]nc1-c1ccccc1,test_scaffolds
CCc1nnc(COC(=O)c2c[nH]nc2-c2ccc(Cl)cc2)n1C,test_scaffolds
O=C1CC(COC(=O)c2c[nH]nc2-c2ccccc2Cl)CN1,test_scaffolds
O=C1CC(COC(=O)c2c[nH]nc2-c2ccccc2)CN1,test_scaffolds
O=C1CC(COC(=O)c2c[nH]nc2-c2ccccc2F)CN1,test_scaffolds
O=C(CCNc1nc2cc(F)ccc2o1)NCc1ccccn1,test_scaffolds
COCc1ccc(C2CCCN2C(=O)Nc2nccs2)o1,test_scaffolds
COC(=O)C(c1ccccc1C)N1CCN(C(=O)c2ccco2)CC1,test_scaffolds
COC(=O)C(NC1CCc2nc(C)nn2C1)c1ccccc1C,test_scaffolds
COC1CCCC1OC(=O)c1ccc(-n2nc(C)cc2C)nc1,test_scaffolds
O=c1ccc(-c2ccc3c(c2)OCCCO3)nn1Cc1ccccn1,test_scaffolds
N#Cc1cccc(S(=O)(=O)N(Cc2ccccn2)c2cn[nH]c2)c1,test_scaffolds
CC(Nc1ccn(CC(F)(F)F)n1)C(=O)NC1(C#N)CCCCC1,test_scaffolds
Cn1cc(COC(=O)c2cc(Cl)ccc2Br)cn1,test_scaffolds
O=C(CSc1ccc(Br)cn1)N1CCCC1,test_scaffolds
COc1ccnc(N(C)C(C)c2ccc(S(C)(=O)=O)cc2)n1,test_scaffolds
O=C(CCCOc1ccc(F)cc1)NCc1cn2ccsc2n1,test_scaffolds
COc1ncccc1CNC(=O)c1cc(C(C)C)nc2onc(C)c12,test_scaffolds
O=C(OCC1CCCO1)C1CCN(c2cnccn2)CC1,test_scaffolds
Cc1noc(CCC(=O)NCC(=O)Nc2ccc(Cl)cc2)n1,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)C2CCC(C(N)=O)CC2)cc1,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)c2ccnc3ccccc23)cc1,test_scaffolds
O=C(Cc1cn2ccccc2n1)NC1CCN(c2ccccc2)CC1,test_scaffolds
Cc1cc(C(=O)Nc2cccc(C(=O)N3CCOCC3)c2C)c(C)o1,test_scaffolds
CC(CNC(=O)c1n[nH]c(=O)[nH]1)COCc1ccccc1,test_scaffolds
CC1CN(C2CCN(Cc3noc(C4CC4)n3)CC2)CCO1,test_scaffolds
O=C(CCNC(=O)Nc1ccc2ccccc2c1)NC1CCCC1,test_scaffolds
CCOC(C)c1ccc(-c2ccc(NC3CC3)nn2)cc1,test_scaffolds
CCOC(=O)c1nc[nH]c1C(=O)NCc1csc(N2CCCC2)n1,test_scaffolds
CCN(Cc1ccc(C)o1)C(=O)c1coc(CN2CCOCC2)c1,test_scaffolds
Cc1nc(CCCc2cn[nH]c2)n(CCc2cnc[nH]2)n1,test_scaffolds
NC(C(=O)N1CCN(c2ccccc2O)CC1)c1ccccc1,test_scaffolds
O=c1ccnc2sc(NCc3cnn(Cc4ccccc4)c3)nn12,test_scaffolds
Cc1nc(CCNCc2c[nH]nc2-c2cccnc2)cs1,test_scaffolds
Cc1csc(CCNCc2cn(C)nc2-c2cccnc2)n1,test_scaffolds
Cc1n[nH]cc1CNc1ccc2nnc(C(F)(F)F)n2n1,test_scaffolds
Cc1cc(CNc2ncnc3c2cnn3-c2ccc(F)cc2)on1,test_scaffolds
Cn1ncc2c(N3CCCC3c3ccc[nH]3)ncnc21,test_scaffolds
Cc1n[nH]c(C)c1CNc1ccc2nnc(C(F)(F)F)n2n1,test_scaffolds
Cc1n[nH]c(C)c1CNc1nc(-c2cccnc2)nc2ccccc12,test_scaffolds
CNC(=O)c1ccc(CNC(=O)Cc2cc(OC)ccc2OC)cc1,test_scaffolds
O=C(OCc1cccnc1)C1CCN(c2cnccn2)CC1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2cccc(F)c2)c1,test_scaffolds
O=C(CNC(=O)c1cccc(F)c1)NCc1cccc2ccccc12,test_scaffolds
O=C(NCc1cccc2ccccc12)c1ccc(C(F)(F)F)nc1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2ccc(C)cc2C)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2cccc(C#N)c2)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)NC(C)c2ccc(C#N)cc2)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2ccc(C#N)cc2)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)N(C)Cc2cccc(C#N)c2)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)N(C)C(C)c2ccccc2OC)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)N(C)Cc2ccc(C#N)cc2)c1,test_scaffolds
CCc1cc(NC(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)n(C)n1,test_scaffolds
COCc1ccc(C2CCCN2C(=O)Nc2c(C)ccn(C)c2=O)o1,test_scaffolds
CCCc1csc(NC(=O)N2CCCC2c2ccc(COC)o2)n1,test_scaffolds
CC(=O)Nc1nc(CN(C)Cc2nc3ccsc3c(=O)[nH]2)cs1,test_scaffolds
Cc1cccc(Cl)c1NC(=O)N1CCC2(C1)OCCO2,test_scaffolds
Cc1cccc(Cl)c1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
Cc1cccc(Cl)c1NC(=O)Nc1cnn(C)c1,test_scaffolds
COc1ccc2c(c1)CCCC2CNC(=O)N(C)Cc1ccncc1,test_scaffolds
CCOc1cc(N2CCC(c3cnn(C)c3)CC2)ncn1,test_scaffolds
CCCCOc1ccccc1CN1CCN(C(C)=O)CC1,test_scaffolds
COC(=O)CN1CCC(Nc2cccc(-c3ncon3)c2)CC1,test_scaffolds
OC1(C(F)(F)F)CCN(Cc2cccs2)CC1,test_scaffolds
Cc1ccc(CN2CCC(O)(C(F)(F)F)CC2)s1,test_scaffolds
COc1ccc2c(c1)CCCC2CNC(=O)CCc1ccncc1,test_scaffolds
CC(Cn1cc(Br)cn1)Nc1ccc(C(N)=O)cc1,test_scaffolds
Cc1ccc2c(c1)N(C(=O)CCCCc1cn[nH]n1)CC2,test_scaffolds
CC(CO)NC(=O)c1ccccc1NCc1ccco1,test_scaffolds
Cc1cccc(NC(=O)NC2CCC(O)CC2)c1Br,test_scaffolds
Cc1cccc(NC(=O)Nc2cnn(C)c2)c1Br,test_scaffolds
O=C(CNC(=O)c1cc(F)cc(F)c1)Nc1ccc2nccnc2c1,test_scaffolds
Cc1ccn(C)c(=O)c1NC(=O)CNC(=O)c1cc(F)cc(F)c1,test_scaffolds
N#Cc1ccc(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)cc1,test_scaffolds
c1coc(Cn2c(SC3CCOCC3)nnc2-c2ccco2)c1,test_scaffolds
CSc1cncc(NCc2ccc(-n3cncn3)cc2)n1,test_scaffolds
c1ccc(NCc2nc(-c3ccc(N4CCOCC4)cc3)no2)cc1,test_scaffolds
Cc1cc(NC(=O)CCN2CCOCC2C2CCCC2=O)no1,test_scaffolds
Cc1cc(NC(=O)CNC(=O)c2ccoc2C)n(-c2ccccn2)n1,test_scaffolds
CCC(C)(NC(=O)CNC(=O)c1cc(C)cc(C)c1)c1nccs1,test_scaffolds
Cc1occc1S(=O)(=O)Cc1noc(CC(C)C)n1,test_scaffolds
Cc1occc1S(=O)(=O)Cc1ccc(F)cc1F,test_scaffolds
CCc1n[nH]c(Sc2ccnc3cc(Br)cnc23)n1,test_scaffolds
c1ccc(-c2nc(NCc3ccc(-n4cncn4)cc3)no2)cc1,test_scaffolds
CCc1noc(C)c1NC(=O)N1CCN(Cc2ccccn2)CC1,test_scaffolds
CCc1nc(CN(C)C(C(N)=O)c2cccc(F)c2)n[nH]1,test_scaffolds
CN(Cc1cccnc1)C(=O)Nc1cccc(-c2ncn(C)n2)c1,test_scaffolds
Cn1nccc1CNc1cc(C#N)ccc1C(F)(F)F,test_scaffolds
Cc1nc(NC(C)C(=O)N2CCOCC2)c2c(C)csc2n1,test_scaffolds
NC(=O)c1cn(-c2nc(-c3ccccc3)ns2)cn1,test_scaffolds
CCOc1cc(N(C)CCN2CCCC2=O)ncn1,test_scaffolds
CCOc1cc(N2CCC(c3nc[nH]n3)CC2)ncn1,test_scaffolds
Cc1cc(Sc2nnc(NCc3ccco3)s2)nnc1C,test_scaffolds
CCC1CN(c2nc(C)nc(OC)c2C)CCO1,test_scaffolds
Cc1noc(C)c1CN(C)c1cc(Br)ccn1,test_scaffolds
c1cc(-c2nc(N3CCC(OC4CCOCC4)CC3)no2)co1,test_scaffolds
CN1CCN(S(=O)(=O)c2ccc3ncsc3c2)c2cnccc21,test_scaffolds
CC(C)CN(C1CCCc2cccnc21)S(=O)(=O)N(C)C,test_scaffolds
Cc1ccc(S(=O)(=O)CC(C)NC(=O)NC2C=CCCC2)cc1,test_scaffolds
Cc1ccc(F)c(N2CCC(NC(=O)c3csnc3C)CC2)c1,test_scaffolds
Cc1cncc(C(=O)N2CCOCC2c2nc(C)no2)c1,test_scaffolds
Cc1noc(C2COCCN2C(=O)c2oc(C)cc2C)n1,test_scaffolds
Cc1ccccc1NC(=O)c1c[nH]n(-c2ccc(F)cc2)c1=O,test_scaffolds
Cc1cc(F)cc(C(=O)NCCC(=O)NCc2ccccn2)c1,test_scaffolds
N#Cc1ccc(C(=O)NCCC(=O)NCc2ccccn2)cc1,test_scaffolds
O=C(CCNC(=O)c1ccc(F)c(F)c1F)NCc1ccccn1,test_scaffolds
Cc1cc(F)ccc1C(=O)NCCC(=O)NCc1ccccn1,test_scaffolds
O=C(CCNC(=O)c1cccc2c1CCC2)NCc1ccccn1,test_scaffolds
Cc1ccc(C(=O)NCCC(=O)NCc2ccccn2)c(F)c1,test_scaffolds
COCCNC(=O)N(CC(C)C)C1CCCc2cccnc21,test_scaffolds
C#CCC(OC(=O)c1ccnc(N(C)C)c1)c1ccccn1,test_scaffolds
Cc1csc2nc(C=Cc3cncs3)[nH]c(=O)c12,test_scaffolds
O=C(OCc1cncs1)c1ccc(N2CCCC2)nc1,test_scaffolds
CC(C)COC1CCN(C(=O)Nc2ccnn2C(C)(C)C)C1,test_scaffolds
Cc1n[nH]c(C)c1CC(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
Cc1cccc(NCc2nc(C3CC3)n[nH]2)c1C(=O)N1CCCC1,test_scaffolds
COc1ccc2ncc(=O)n(CC(=O)c3ccccc3OC)c2c1,test_scaffolds
Cc1nc(C#N)c(C#N)n1Cc1csc(-c2ccccn2)n1,test_scaffolds
O=C(CCc1cnn(-c2ccccc2)c1)Nc1ccc2sncc2c1,test_scaffolds
Cc1ccc(-c2ncc(CN3CCCC(O)c4ccccc43)s2)o1,test_scaffolds
COC(=O)c1cc(CN2CC(C)Oc3ccc(Cl)cc32)c[nH]1,test_scaffolds
CCNC(=O)c1cc(NCc2cccc(OC)c2)nc2ccccc12,test_scaffolds
CC(C)C1OCCC1CNc1ncnc2[nH]ncc12,test_scaffolds
CC(C)(C)C1OCCC1CNC(=O)Nc1ccncc1,test_scaffolds
Cc1cc(NC(=O)NCC2CCOC2C(C)(C)C)ccn1,test_scaffolds
Cc1cc2cc[nH]c2cc1NC(=O)NC1(CCO)CCOCC1,test_scaffolds
CCc1c(C)nc2ccccc2c1NC(=O)Cn1ccnn1,test_scaffolds
NC(=O)c1c(F)cccc1OCCc1ccc2c(c1)CCO2,test_scaffolds
CC1(CO)CCCN1S(=O)(=O)c1ccc(C#N)cc1,test_scaffolds
CC(C)Cc1ncc(CNS(=O)(=O)C2CCOC2C)s1,test_scaffolds
Nc1nncn1S(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl,test_scaffolds
CC(Oc1cccc(F)c1)C(=O)NCc1nc(-c2ccncc2)no1,test_scaffolds
O=C(NCc1cccc(F)c1)C1CC1(Cl)Cl,test_scaffolds
COc1ccc(CNC(=O)C2CC2(Cl)Cl)c(OC)c1,test_scaffolds
O=C(NCc1cccc(Br)c1)C1CC1(Cl)Cl,test_scaffolds
COc1cccc(CNC(=O)C2CC2(Cl)Cl)c1OC,test_scaffolds
Cc1cc(C(=O)N(C2CC2)C(C)c2ccccc2Cl)c(C)o1,test_scaffolds
COc1ccc(CNC(=O)C2CC2(Cl)Cl)c(OC)c1OC,test_scaffolds
N#Cc1cccc(CNC(=O)C2CC2(Cl)Cl)c1,test_scaffolds
CCC(NC(=O)C1CC1(Cl)Cl)c1cccc(Cl)c1,test_scaffolds
N#Cc1ccc(CNC(=O)C2CC2(Cl)Cl)cc1,test_scaffolds
COc1ccc(C(C)NC(=O)C2CC2(Cl)Cl)c(OC)c1,test_scaffolds
CC1CCCC(C)C1NC(=O)C1CC(=O)N(C2CCCC2)C1,test_scaffolds
Cc1nn(C)c2ncc(C(=O)N(C)C(C)c3ccccc3Cl)cc12,test_scaffolds
COc1ccccc1C(C)N(C)C(=O)C1CC1(Cl)Cl,test_scaffolds
Cc1csc(=O)n1CC(=O)N1CCN(C(=O)C(C)(C)C)CC1,test_scaffolds
COc1ccc(C(C)NC(=O)C2CC2(Cl)Cl)cc1OC,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2cccc(C(N)=O)c2)c1,test_scaffolds
Cc1nc(C(=O)N(C)C(C)c2ccco2)nn1-c1ccc(Cl)cc1,test_scaffolds
COCc1ccc(C(=O)N2CC(C)OCC2C)o1,test_scaffolds
CCN(Cc1ccc(OC)cc1)C(=O)C1CC1(Cl)Cl,test_scaffolds
CNC(=O)c1cccc(CNC(=O)Cc2cc(OC)ccc2OC)c1,test_scaffolds
CCN(C(=O)Cc1cc(OC)ccc1OC)C1CCCC1,test_scaffolds
CC(C)N(Cc1ccc(C#N)cc1)C(=O)C1CC1(Cl)Cl,test_scaffolds
CC(C)n1cc(CN(C)C(=O)c2c[nH]nc2-c2ccccc2F)cn1,test_scaffolds
Cc1cc(C(=O)N2CCOCC(O)C2)c2ccc(C)c(C)c2n1,test_scaffolds
CC(C)Oc1ccccc1NC(=O)N(C)Cc1noc(C2CC2)n1,test_scaffolds
CC(C)(C#N)c1ccc(-c2cncc(C(=O)N3CCCC3)n2)cc1,test_scaffolds
O=C(c1ccnc(-n2cnnc2)c1)N1CCCC1c1ccccc1,test_scaffolds
CCN(Cc1ccncc1)C(=O)C1Cc2ccccc2C(=O)N1,test_scaffolds
CCCN1CC(NC(=O)Nc2cc(F)cc(F)c2Cl)CC1=O,test_scaffolds
COc1cccc(OCC(=O)Nc2ccccc2N2CCOCC2)c1,test_scaffolds
CN(CCCCNC(=O)Nc1cnn(C)c1)c1ccccc1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NC(C)Cc2ccccc2F)c1C,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NC(C)Cc2ccccc2F)cc1,test_scaffolds
CC(C)Oc1ncccc1NC(=O)Nc1cnn(CC2CCCO2)c1,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)N(CCO)C2CC2)cc1Cl,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)N(CCO)C2CC2)cc1,test_scaffolds
CCN(C(=O)Cn1c(C)csc1=O)c1ccc(C)cc1C,test_scaffolds
CCN(C(=O)Cn1c(C)csc1=O)c1ccc(F)c(F)c1,test_scaffolds
CCN(C(=O)Cn1c(C)csc1=O)c1cc(C)ccc1C,test_scaffolds
O=C(NCCO)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c(C(=O)NCCO)cc(C3CC3)nc21,test_scaffolds
CCn1c(=O)[nH]c(=O)c2c(C(=O)NCCCO)cc(C3CC3)nc21,test_scaffolds
O=C(NCCCO)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c(C(=O)NCCCO)cc(C3CC3)nc21,test_scaffolds
Cc1ccc(-c2nc(C)sc2CC(=O)NCCCO)cc1,test_scaffolds
O=C(NCCCO)C1(c2ccc(Br)cc2)CCCC1,test_scaffolds
O=C(NCCCO)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
Cc1ccc(Sc2ncccc2C(=O)NCCCO)c(C)c1,test_scaffolds
O=C(NCCCO)c1cnc2ccccc2c1C(F)(F)F,test_scaffolds
Cc1ccc(Sc2ncccc2C(=O)NCCCO)cc1C,test_scaffolds
O=C(NCCCO)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
O=C(NCCCO)c1cccnc1Sc1ccccc1,test_scaffolds
Cc1cc(-c2cc(C(=O)NCCCO)c3c(C)noc3n2)c(C)o1,test_scaffolds
COc1ccc2nc(C(=O)NCCCO)ccc2c1,test_scaffolds
O=C(NCCCO)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
Cc1nc2cc(F)ccc2cc1C(=O)NCCCO,test_scaffolds
Cc1ccc2nc(C)c(C(=O)NCCCO)cc2c1,test_scaffolds
O=C(NCCCO)c1occc1CSc1ccccc1,test_scaffolds
COc1ccc2cc(C(=O)NCCCO)c(C)nc2c1,test_scaffolds
O=C(NCCCO)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
CC(C)c1cc(C(=O)NCCCO)c2ccccc2n1,test_scaffolds
O=C(NCCCO)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
O=C(Cn1nc2ccccn2c1=O)N(CCO)Cc1ccccc1,test_scaffolds
Cc1nn(C)c2ncc(C(=O)N(CCO)Cc3ccccc3)cc12,test_scaffolds
Cc1ccc(-c2cc(C(=O)N(CCO)Cc3ccccc3)[nH]n2)cc1,test_scaffolds
O=C(c1cc(-c2ccccc2)on1)N(CCO)Cc1ccccc1,test_scaffolds
CCN(CCO)C(=O)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
CCN(CCO)C(=O)c1cccnc1Sc1ccc(C)cc1C,test_scaffolds
CCN(CCO)C(=O)c1cccnc1Sc1ccc(C)c(C)c1,test_scaffolds
CCN(CCO)C(=O)c1cccnc1Sc1ccccc1,test_scaffolds
CCN(CCO)C(=O)c1cc(-c2cc(C)oc2C)nc2onc(C)c12,test_scaffolds
CCN(CCO)C(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
CCN(CCO)C(=O)c1cc2ccc(F)cc2nc1C,test_scaffolds
CCN(CCO)C(=O)c1cc2cc(C)ccc2nc1C,test_scaffolds
CCN(CCO)C(=O)c1cc2ccc(OC)cc2nc1C,test_scaffolds
Cc1ccc(C)n1-c1sccc1C(=O)NCCCO,test_scaffolds
CCn1c(=O)[nH]c(=O)c2c(C(=O)NCC(C)O)cc(C3CC3)nc21,test_scaffolds
CC(O)CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c(C(=O)NCC(C)O)cc(C3CC3)nc21,test_scaffolds
Cc1ccc(-c2nc(C)sc2CC(=O)NCC(C)O)cc1,test_scaffolds
CC(O)CNC(=O)CSc1nnnn1C1CCCC1,test_scaffolds
CC(O)CNC(=O)C1(c2ccc(Br)cc2)CCCC1,test_scaffolds
CC(O)CNC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CC(O)CNC(=O)c1cnc2ccccc2c1C(F)(F)F,test_scaffolds
CC(O)CNC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
CC(O)CNC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
Cc1cc(-c2cc(C(=O)NCC(C)O)c3c(C)noc3n2)c(C)o1,test_scaffolds
CC(C)Oc1ccc(C#N)cc1NC(=O)N(CCO)C1CC1,test_scaffolds
COc1ccc2nc(C(=O)NCC(C)O)ccc2c1,test_scaffolds
CC(O)CNC(=O)c1cc(-c2ccco2)nn1-c1ccccc1,test_scaffolds
CC(O)CNC(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
Cc1nc2cc(F)ccc2cc1C(=O)NCC(C)O,test_scaffolds
Cc1ccc2nc(C)c(C(=O)NCC(C)O)cc2c1,test_scaffolds
CC(O)CNC(=O)c1occc1CSc1ccccc1,test_scaffolds
COc1ccc2cc(C(=O)NCC(C)O)c(C)nc2c1,test_scaffolds
CC(O)CNC(=O)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
CC(O)CNC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(O)CNC(=O)c1cc(C(C)C)nc2ccccc12,test_scaffolds
CC(O)CNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
Cc1ccc(C)n1-c1sccc1C(=O)NCC(C)O,test_scaffolds
CCCn1nc(C)c(NC(=O)N2CCCC2c2ccccn2)c1C,test_scaffolds
Cc1ccc2nc(C(=O)NC(c3ccccn3)C(F)(F)F)cn2c1,test_scaffolds
CC(=O)N1CCN(C(=O)c2cnc(-c3cccnc3)nc2)CC(O)C1,test_scaffolds
Cc1nnc2n1CC(NC(=O)c1ccc(Oc3ccccc3)cc1)CC2,test_scaffolds
Cc1nnc2n1CC(NC(=O)Cc1ccc(-n3cnnn3)cc1)CC2,test_scaffolds
Cc1nnc2n1CC(NC(=O)c1cc(Cl)cc3cccnc13)CC2,test_scaffolds
CCc1nnc2n1CC(NC(=O)c1cnn3cccnc13)CC2,test_scaffolds
CC(C)c1nnc2n1CC(NC(=O)c1cccc3cccnc13)CC2,test_scaffolds
CC(C)c1nnc2n1CC(NC(=O)Cn1nnc3ccccc31)CC2,test_scaffolds
Cc1nnc2n1CC(NC(=O)c1ccc(Cn3cccn3)o1)CC2,test_scaffolds
Cc1ccc(-c2nc(C(=O)NC3CCc4nnc(C)n4C3)cs2)o1,test_scaffolds
Cc1nnc2n1CC(NC(=O)CCc1ccc(C#N)cc1)CC2,test_scaffolds
CCc1nnc2n1CC(NC(=O)c1ccc(Cn3cccn3)o1)CC2,test_scaffolds
CCc1nnc2n1CC(NC(=O)c1cnc(-c3ccccc3)nc1)CC2,test_scaffolds
CCc1nnc2n1CC(NC(=O)CCc1ccc3c(c1)OCO3)CC2,test_scaffolds
CCc1nnc2n1CC(NC(=O)CCc1ccc(C#N)cc1)CC2,test_scaffolds
Cc1oc(-c2ccccc2)nc1C(=O)NC1CCc2nnc(C)n2C1,test_scaffolds
Cc1nnc2n1CC(NC(=O)CCCOc1ccc(F)cc1)CC2,test_scaffolds
CCc1nnc2n1CC(NC(=O)c1cccc3cccnc13)CC2,test_scaffolds
Cc1nnc2n1CC(NC(=O)c1cnn3cccnc13)CC2,test_scaffolds
CCc1nnc2n1CC(NC(=O)Cn1nnc3ccccc31)CC2,test_scaffolds
CCc1nnc2n1CC(NC(=O)c1c(C)nn3cccnc13)CC2,test_scaffolds
Cc1nnc2n1CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)CC2,test_scaffolds
CCc1nnc2n1CC(Nc1nc3ccccc3s1)CC2,test_scaffolds
CC(C)c1nnc2n1CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)CC2,test_scaffolds
Cc1csc(C2CN(C(C)C(=O)NCc3ccco3)CCO2)n1,test_scaffolds
CC(CC#N)N1CCOC(c2nc(C(C)(C)C)cs2)C1,test_scaffolds
C=CC(C)N1CCOC(c2nc(C(C)(C)C)cs2)C1,test_scaffolds
Cc1csc(C2CN(CC(C#N)CCC#N)CCO2)n1,test_scaffolds
CCCCn1nnnc1CN1CCOC(c2nc(C)cs2)C1,test_scaffolds
Cc1csc(C2CN(CCCc3ccccc3)CCO2)n1,test_scaffolds
OCCn1ncc2c(N3CCN(Cc4ccncc4)CC3)ncnc21,test_scaffolds
N#CCCn1ncc2c(N3CCCC3c3ccc[nH]3)ncnc21,test_scaffolds
Fc1ccc(-c2cnc(CN3CCOC(c4nccs4)C3)o2)cc1,test_scaffolds
NC(=O)C1CCCN(C(=O)CN2CCOC(c3nccs3)C2)C1,test_scaffolds
CC(=O)NCCNC(=O)CN1CCOC(c2nccs2)C1,test_scaffolds
c1ccc(-n2nnnc2CN2CCOC(c3nccs3)C2)cc1,test_scaffolds
OCCn1ncc2c(NCc3cccc(Cn4ccnc4)c3)ncnc21,test_scaffolds
Clc1cc(CN2CCOC(c3nccs3)C2)cc2c1OCO2,test_scaffolds
CN(CCc1ccncc1)c1ncnc2c1cnn2CCO,test_scaffolds
CN(CCc1ccncc1)c1ncnc2c1cnn2CCC#N,test_scaffolds
c1csc(C2CN(Cc3nc(C4CC4)no3)CCO2)n1,test_scaffolds
O=c1oc2ccccc2n1CCN1CCOC(c2nccs2)C1,test_scaffolds
Cc1ccc(-c2nnc(CN3CCOC(c4nccs4)C3)o2)cc1,test_scaffolds
OCCn1ncc2c(NCC3COc4ccccc4C3)ncnc21,test_scaffolds
N#CCCn1ncc2c(NCC3COc4ccccc4C3)ncnc21,test_scaffolds
OCCn1ncc2c(N3CCOC(c4ccccc4)C3)ncnc21,test_scaffolds
N#CCCn1ncc2c(N3CCOC(c4ccccc4)C3)ncnc21,test_scaffolds
CC(c1nnnn1-c1ccccc1)N1CCOC(c2nccs2)C1,test_scaffolds
CS(=O)(=O)NCCCN1CCOC(c2nccs2)C1,test_scaffolds
CC(c1nc(C2CC2)no1)N1CCOC(c2nccs2)C1,test_scaffolds
OC(CN1CCOC(c2nccs2)C1)c1ccc2c(c1)OCCO2,test_scaffolds
N#CCCN(CCC#N)C(=O)CN1CCOC(c2nccs2)C1,test_scaffolds
OCCn1ncc2c(NCc3ccccc3N3CCCC3)ncnc21,test_scaffolds
N#CCCn1ncc2c(NCc3ccccc3N3CCCC3)ncnc21,test_scaffolds
N#CCCC(C#N)CN1CCOC(c2nccs2)C1,test_scaffolds
CN(c1ncnc2c1cnn2CCO)C1CCc2ccccc21,test_scaffolds
CC1CCCCC1OCCNc1ncnc2c1cnn2CCC#N,test_scaffolds
OCCn1ncc2c(NCCNc3cnccn3)ncnc21,test_scaffolds
OCCn1ncc2c(NC3CCc4ccccc43)ncnc21,test_scaffolds
Cc1cc(CN(C)c2ncnc3c2cnn3CCO)no1,test_scaffolds
Cc1cc(CN(C)c2ncnc3c2cnn3CCC#N)no1,test_scaffolds
Cc1cc2ncn(-c3ncnc4c3cnn4CCO)c2cc1C,test_scaffolds
Cc1cc2ncn(-c3ncnc4c3cnn4CCC#N)c2cc1C,test_scaffolds
OCCn1ncc2c(N3CCOC(c4ccc(F)cc4)C3)ncnc21,test_scaffolds
OCCn1ncc2c(NCC3CCOC3)ncnc21,test_scaffolds
O=c1[nH]c2ccccc2nc1CN(Cc1ccccc1)Cc1ccco1,test_scaffolds
C=CCN(Cc1cccs1)Cc1nc2ccccc2[nH]c1=O,test_scaffolds
CCN(Cc1cccs1)Cc1nc2ccccc2[nH]c1=O,test_scaffolds
CC(c1cccs1)N(C)Cc1nc2ccccc2[nH]c1=O,test_scaffolds
CC(c1cccs1)N(C)Cc1nc2ccccc2n(C)c1=O,test_scaffolds
CCCn1nnnc1CN1CCc2ncnc(OC)c2C1,test_scaffolds
COc1ncnc2c1CN(CC(=O)Nc1sccc1C(N)=O)CC2,test_scaffolds
COc1ncnc2c1CN(CC(=O)Nc1sccc1C#N)CC2,test_scaffolds
CCc1nc(NC(=O)CN2CCc3ncnc(OC)c3C2)sc1C,test_scaffolds
COc1ncnc2c1CN(C(C)c1nnnn1-c1ccccc1)CC2,test_scaffolds
COc1ncnc2c1CN(C(C)C(=O)Nc1nc(C)c(C)s1)CC2,test_scaffolds
CCOc1ncnc2c1CN(CC(=O)NCc1cccs1)CC2,test_scaffolds
Cc1cc(N2CCC(c3cn[nH]c3)CC2)nc(N)n1,test_scaffolds
c1ccc2c(N3CCC(c4cn[nH]c4)CC3)ncnc2c1,test_scaffolds
COc1ncnc2c1CN(CC(=O)NCc1ccco1)CC2,test_scaffolds
CCc1nc(CN2CCc3ncnc(N4CCOCC4)c3C2)cs1,test_scaffolds
COc1ncnc2c1CN(C(C)C(=O)Nc1nccs1)CC2,test_scaffolds
Cc1cc(N2CCc3ncnc(N(C)C)c3C2)nc(N)n1,test_scaffolds
CCCCn1nnnc1CN1CCc2ncnc(OC)c2C1,test_scaffolds
COc1ncnc2c1CN(CC(=O)Nc1nc(C)c(C)s1)CC2,test_scaffolds
Cc1cc(N2CCC(c3cnn(C)c3)CC2)nc(N)n1,test_scaffolds
Cn1cc(C2CCN(c3ncnc4ccccc34)CC2)cn1,test_scaffolds
CC(CO)NC(=O)C1CCCN1S(=O)(=O)c1ccccc1,test_scaffolds
CCOc1ncnc2c1CN(C(C)C(=O)Nc1nccs1)CC2,test_scaffolds
CCOc1ncnc2c1CN(CC(=O)Nc1nccs1)CC2,test_scaffolds
CCOc1ncnc2c1CN(CC(=O)NCCc1cccs1)CC2,test_scaffolds
COc1ncnc2c1CN(C(C)C(=O)NCc1cccs1)CC2,test_scaffolds
CCn1cc(C2CCN(c3cc(C)nc(N)n3)CC2)cn1,test_scaffolds
CCn1cc(C2CCN(c3ncnc4ccccc34)CC2)cn1,test_scaffolds
COc1ncnc2c1CN(Cc1ncc(-c3ccccc3)o1)CC2,test_scaffolds
CCOc1ncnc2c1CN(CC(=O)Nc1nc(C)c(C)s1)CC2,test_scaffolds
Cc1ccc(C)n1-c1sccc1C(=O)NC(C)CO,test_scaffolds
CC(CO)NC(=O)c1cccnc1Sc1ccccc1,test_scaffolds
COc1ncnc2c1CN(CC(=O)NCc1cccs1)CC2,test_scaffolds
CCOc1ncnc2c1CN(Cc1ncc(-c3ccccc3)o1)CC2,test_scaffolds
Cc1cc(-c2cc(C(=O)NC(C)CO)c3c(C)noc3n2)c(C)o1,test_scaffolds
CC(CO)NC(=O)Cn1c(COc2ccccc2)nc2ccccc21,test_scaffolds
Cc1nc2cc(F)ccc2cc1C(=O)NC(C)CO,test_scaffolds
CC(CO)NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
Cc1ccc2nc(C)c(C(=O)NC(C)CO)cc2c1,test_scaffolds
CC(CO)NC(=O)c1occc1CSc1ccccc1,test_scaffolds
COc1ccc2cc(C(=O)NC(C)CO)c(C)nc2c1,test_scaffolds
CC(CO)NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1,test_scaffolds
CC(CO)NC(=O)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
CC(CO)NC(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
CC(CO)NC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
c1ccc(-c2cnc(CN3CCOC(c4nccs4)C3)o2)cc1,test_scaffolds
CC(CO)NC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
O=C(CN1CCOC(c2nccs2)C1)NCCOc1ccccc1,test_scaffolds
CC(CO)NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
c1ccc(-c2nnc(CN3CCOC(c4nccs4)C3)o2)cc1,test_scaffolds
Fc1ccc(-c2nnc(CN3CCOC(c4nccs4)C3)o2)cc1,test_scaffolds
O=C(CN1CCOC(c2nccs2)C1)NCc1ccco1,test_scaffolds
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NC(C)CO)o1,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)NC(C)CO,test_scaffolds
Cc1nc2cc(C(=O)NC(C)CO)ccc2n1-c1ccccc1,test_scaffolds
CCn1c(=O)[nH]c(=O)c2c(C(=O)NC(C)CO)cc(C3CC3)nc21,test_scaffolds
CCCn1c(=O)[nH]c(=O)c2c(C(=O)NC(C)CO)cc(C3CC3)nc21,test_scaffolds
Cc1ccc(-c2nc(C)sc2CC(=O)NC(C)CO)cc1,test_scaffolds
CC(CO)NC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
CC(CO)NC(=O)CSc1nnnn1C1CCCC1,test_scaffolds
CC(CO)NC(=O)C1(c2ccc(Br)cc2)CCCC1,test_scaffolds
CC(CO)NC(=O)C1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2,test_scaffolds
CC(CO)NC(=O)c1cnc2ccccc2c1C(F)(F)F,test_scaffolds
CC(CO)NC(=O)C1(c2ccc(F)cc2)CCCC1,test_scaffolds
COc1ccc2nc(C(=O)NC(C)CO)ccc2c1,test_scaffolds
CC(CO)NC(=O)c1cn(Cc2ccccc2)c2ccccc12,test_scaffolds
CC(CO)NC(=O)c1cc(C(C)C)nc2ccccc12,test_scaffolds
CC(CO)NC(=O)c1ccc(COc2ccc3ccccc3c2)o1,test_scaffolds
CCCNC(=O)C1CCN(C(=O)NCCC2CCCC2)CC1,test_scaffolds
CC1CN(C(C)(C)CNC(=O)NC(C)C2CCCO2)CC(C)O1,test_scaffolds
CCOCc1ccc(CNc2nc(C)cc(C)n2)cc1,test_scaffolds
Cc1nnc(CN2CCN(c3oc(-c4ccco4)nc3C#N)CC2)o1,test_scaffolds
CC1CN(Cc2nc(-c3ccccc3OC(F)F)no2)C(C)CO1,test_scaffolds
CC(C)OCC(O)CN1CCN(C(=O)c2ccoc2)CC1,test_scaffolds
O=C(NCCO)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(NCCO)c1ccc(Cl)c2cccnc12,test_scaffolds
O=C(NCCO)c1cccc(S(=O)(=O)NCC2CC2)c1,test_scaffolds
CN(Cc1cccnc1)C(=O)c1ccc(N2CCCCCC2)nc1,test_scaffolds
O=C(NCCCO)c1ccc(Cl)c2cccnc12,test_scaffolds
CC(O)CNC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CC(O)CNC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1,test_scaffolds
CC(CO)NC(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CC(CO)NC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1,test_scaffolds
Cc1ccc(NC(=O)C2CCC(=O)NC2)c(OCc2ccccc2)c1,test_scaffolds
CC(C)(C(=O)Nc1ccc(CN2CCOC2=O)cc1)c1ccccc1,test_scaffolds
O=C(Nc1ccc(CN2CCOC2=O)cc1)C1CCOCC1,test_scaffolds
O=C(Nc1ccc(CN2CCOC2=O)cc1)C(O)c1ccccc1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(CN3CCOC3=O)cc2)ccc1=O,test_scaffolds
COC(C(=O)Nc1ccc(CN2CCOC2=O)cc1)c1ccccc1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(CN3CCOC3=O)cc2)n(C)n1,test_scaffolds
O=C(Cn1cnnn1)N(Cc1ccco1)c1ccc(F)cc1F,test_scaffolds
O=C(CC(F)(F)F)N(Cc1ccco1)c1ccc(F)cc1F,test_scaffolds
CN1CC(C(=O)N(Cc2ccco2)c2ccc(F)cc2F)CC1=O,test_scaffolds
O=C(COCC(F)(F)F)N(Cc1ccco1)c1ccc(F)cc1F,test_scaffolds
Cc1cc(C(=O)Nc2cccc(OCc3cccc(F)c3)c2)n(C)n1,test_scaffolds
Cc1ccc(C(=O)N(Cc2cccnc2)CC2CCCO2)c(=O)[nH]1,test_scaffolds
CCOc1ccc(NC(=O)CN2CCCS2(=O)=O)c(C)c1,test_scaffolds
CC(=O)NC(C)C(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
CCCCCCC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
CCOCC(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)COCC(F)(F)F)CC2)c(C)o1,test_scaffolds
Cc1cc(C(=O)N2CCN(C(=O)c3ccc(=O)n(C)c3)CC2)c(C)o1,test_scaffolds
COCc1ccc(C(=O)NCCCn2cccn2)o1,test_scaffolds
O=C(NCCCO)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(O)CNC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(CO)NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CCOCc1ccc(CNC(=O)C2CC2(Cl)Cl)cc1,test_scaffolds
COC(=O)c1ccc(CN(C)C(=O)C2CC2(Cl)Cl)cc1,test_scaffolds
CCCCN(C(=O)C1CCN(C(=O)C2CC2)CC1)C(C)CC,test_scaffolds
Cc1cc(C(=O)OCc2ccc(F)cc2)c(C)n1Cc1ccccn1,test_scaffolds
Cc1cc(C(=O)OCc2ccccc2)c(C)n1Cc1ccccn1,test_scaffolds
Cc1cc(C(=O)OCc2ccccc2F)c(C)n1Cc1ccccn1,test_scaffolds
Cc1cc(C(=O)OCc2cccc(F)c2)c(C)n1Cc1ccccn1,test_scaffolds
Cc1noc2nc(C(C)C)cc(C(=O)N(C)Cc3ccncc3)c12,test_scaffolds
Cc1nc(C(=O)N(C)Cc2ccncc2)nn1-c1ccc(Cl)cc1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)NCCc3c[nH]c4ccccc34)c2c1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)NC(C)c3ccc(-n4cncn4)cc3)c2c1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)N3CCN(c4ncccn4)CC3)c2c1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)Nc3ccc4c(c3)OCO4)c2c1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)N3CCc4sccc4C3)c2c1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)NCCCOc3ccccc3)c2c1,test_scaffolds
Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)Nc1ccccc1F,test_scaffolds
Cn1ncc2c(NCCNC(=O)C3CC4CCC3C4)ncnc21,test_scaffolds
O=C(NC1CC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1,test_scaffolds
O=C(Cc1coc(-c2ccc(F)c(F)c2)n1)N1CCCC1,test_scaffolds
Cc1cccc(CS(=O)(=O)N(C)c2ccccn2)c1,test_scaffolds
Cc1cc(C(=O)N(CCC#N)C2CC2)c2c(-c3ccco3)noc2n1,test_scaffolds
Cc1nc(C(=O)N2CCNC(=O)C2c2ccccc2)c2ccccn12,test_scaffolds
CCCc1nnnn1Cc1noc(-c2ccccc2)n1,test_scaffolds
CCCc1onc(C)c1C(=O)N1CCCC2CCCC21,test_scaffolds
CCC(Nc1nnnn1-c1ccccc1)C(=O)NCc1cn[nH]n1,test_scaffolds
O=C(OCCC1CCCO1)c1c(F)cc(F)cc1F,test_scaffolds
Cc1cccc(=O)n1CCC(=O)NCCc1nc2ccccc2[nH]1,test_scaffolds
COCC(c1ccccn1)N(C)C(=O)c1ccc(-n2ccnc2)cc1,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1cnn(-c2ccccn2)c1C,test_scaffolds
Cc1nc[nH]c1C(=O)NCCc1ccccc1C(F)(F)F,test_scaffolds
Cc1c(C(=O)N(C)Cc2cccc(F)c2)cnn1-c1ccccn1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)NCCO)cs2)o1,test_scaffolds
O=C(NCCO)c1ccc(-c2ccccc2F)s1,test_scaffolds
Cc1nc(-c2ccc(CC(=O)NCCO)cc2)cs1,test_scaffolds
O=C(NC1C2CC3CC(C2)CC1C3)c1cn(-c2ccccc2)nn1,test_scaffolds
Cc1nc(C(=O)NC2C3CC4CC(C3)CC2C4)ccc1C#N,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)Nc1ncc(C(N)=O)s1,test_scaffolds
Cc1cc(C)c(NC(=O)c2sccc2C)c(C)n1,test_scaffolds
Cc1cc(C)c(NC(=O)c2cc(C)oc2C)c(C)n1,test_scaffolds
Cc1cc(C)c(NC(=O)c2cc(C)c(C)s2)c(C)n1,test_scaffolds
Cc1cc(C)c(NC(=O)c2cnn(-c3ccccc3)n2)c(C)n1,test_scaffolds
Cc1cc(C)c(NC(=O)c2cc(Cl)c3c(c2)OCCCO3)c(C)n1,test_scaffolds
Cc1cc(C)c(NC(=O)C2CC(=O)Nc3ccccc32)c(C)n1,test_scaffolds
Cc1cc(C)c(NC(=O)c2ccc(Cn3cccn3)cc2)c(C)n1,test_scaffolds
Cc1cc(C)c(NC(=O)C2CC(=O)Nc3cc(F)ccc32)c(C)n1,test_scaffolds
Cc1cc(C)c(NC(=O)c2ccc(Cn3ccccc3=O)o2)c(C)n1,test_scaffolds
Cc1cc(C)c(NC(=O)c2c(C)oc(C)c2Br)c(C)n1,test_scaffolds
Cc1cc(C)c(NC(=O)CCNC(=O)c2ccc(F)cc2F)c(C)n1,test_scaffolds
CC(C)CN(C(=O)C1(C)CC1(Cl)Cl)C1CC1,test_scaffolds
O=C(NCc1cccc2ccccc12)c1cn(-c2ccccc2)nn1,test_scaffolds
CC(c1ccco1)N(C)C(=O)c1ccc(N(C)C)nc1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)NCCCO)cs2)o1,test_scaffolds
O=C(NCCCO)c1ccc(-c2ccccc2F)s1,test_scaffolds
Cc1nc(-c2ccc(CC(=O)NCCCO)cc2)cs1,test_scaffolds
Cc1cc(C(=O)NCCCO)c2ccc(F)cc2n1,test_scaffolds
Cc1c(C(=O)N(CCO)Cc2ccccc2)cnn1-c1ccccn1,test_scaffolds
CCN(CCO)C(=O)Cc1csc(-c2ccc(C)o2)n1,test_scaffolds
CCN(CCO)C(=O)c1ccc(-c2ccccc2F)s1,test_scaffolds
CCN(CCO)C(=O)c1cc(C)nc2cc(F)ccc12,test_scaffolds
Cc1ccc(-c2nc(CC(=O)NCC(C)O)cs2)o1,test_scaffolds
CC(O)CNC(=O)c1ccc(-c2ccccc2F)s1,test_scaffolds
Cc1nc(-c2ccc(CC(=O)NCC(C)O)cc2)cs1,test_scaffolds
Cc1cc(C(=O)NCC(C)O)c2ccc(F)cc2n1,test_scaffolds
Cc1ccc(-c2nc(CC(=O)NC(C)CO)cs2)o1,test_scaffolds
CC(CO)NC(=O)c1ccc(-c2ccccc2F)s1,test_scaffolds
Cc1nc(-c2ccc(CC(=O)NC(C)CO)cc2)cs1,test_scaffolds
Cc1cc(C(=O)NC(C)CO)c2ccc(F)cc2n1,test_scaffolds
COCc1ccc(C(=O)NC(C)c2cc(C)sc2C)o1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCC(C)N2CCOCC2)c1,test_scaffolds
CC(=O)NC1CCCN(C(=O)NCC(C)Cn2cccn2)C1,test_scaffolds
CC(CNC(=O)N1CCCC1C(=O)NC1CC1)Cn1cccn1,test_scaffolds
CC(Cc1ccccc1F)NC(=O)Nc1cnn(CC2CCCO2)c1,test_scaffolds
CC(Cc1ccccc1F)NC(=O)N(CCO)C1CC1,test_scaffolds
COc1ccccc1C1(CNC(=O)NCC(C)(C)C(N)=O)CCCC1,test_scaffolds
CCNC(=O)CNC(=O)NCC1(c2ccccc2OC)CCCC1,test_scaffolds
O=C(CCNC(=O)NCCC1CC2CCC1C2)NC1CCCC1,test_scaffolds
CC(C1CC1)N(C)C(=O)NCc1ccc(N2CCCCC2=O)cc1,test_scaffolds
CC1(C)CC1C(=O)NCc1cc(F)cc(C(F)(F)F)c1,test_scaffolds
O=C1NC(C(=O)NCCNc2cccnc2)Cc2ccccc21,test_scaffolds
N#Cc1ccc(-n2nc(C3CCOCC3)nc2-c2ccc[nH]2)cc1,test_scaffolds
CNc1ncccc1C(=O)N1CCN(Cc2nncn2C)CC(O)C1,test_scaffolds
COCC(C)N(Cc1ccccc1C)C(=O)CN1CCCCC1=O,test_scaffolds
CNc1cc(C(=O)N(CCCO)Cc2cccc3ccccc23)ccn1,test_scaffolds
Cn1cc(Cl)c(C(=O)N(CCCO)Cc2cccnc2)n1,test_scaffolds
CC(=O)c1cc(C(=O)Nc2cccc(-c3nncn3C)c2)n(C)c1,test_scaffolds
COCc1ccc(C(=O)NC(C)Cc2cccs2)o1,test_scaffolds
CC(C)CN(CC(C)C)C(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
CCOC(=O)C1CCN(C(=O)c2cc(CC)n[nH]2)CC1,test_scaffolds
CC(C)OCCCNC(=O)c1cnc2ccccc2c1C(F)(F)F,test_scaffolds
CCc1cc(C(=O)NCCC(=O)N2CCCC2)[nH]n1,test_scaffolds
CCc1cc(C(=O)NCC(c2ccc(C)o2)N2CCOCC2)[nH]n1,test_scaffolds
CCc1cc(C(=O)N2CCCC(C(=O)N3CCOCC3)C2)[nH]n1,test_scaffolds
CCc1cc(C(=O)NCC(=O)N2CCCC2)[nH]n1,test_scaffolds
CCc1cc(C(=O)NCc2cc(C(=O)OC)c(C)o2)[nH]n1,test_scaffolds
COc1ccccc1CN(C)C(=O)CN1CCCCC1=O,test_scaffolds
CN(Cc1ccccc1F)C(=O)CN1CCCCC1=O,test_scaffolds
CC(NC(=O)CN1CCCCC1=O)c1ccc(Br)cc1,test_scaffolds
CC(NC(=O)CN1CCCCC1=O)c1ccccc1Br,test_scaffolds
COc1ccc(C(NC(=O)CN2CCCCC2=O)C(C)C)cc1,test_scaffolds
Cc1nc(-c2ccc(NC(=O)CN3CCCCC3=O)cc2)cs1,test_scaffolds
CC(C)CC(NC(=O)CN1CCCCC1=O)c1ccccc1,test_scaffolds
CC(C)C(C)N(C(=O)C1CC1(Cl)Cl)C1CC1,test_scaffolds
CC(C)C(C)N(C(=O)C1(C)CC1(Cl)Cl)C1CC1,test_scaffolds
CC(C)C(C)N(C(=O)CCc1ccsc1)C1CC1,test_scaffolds
COc1ccc(CNc2ncnc3c2oc2ccccc23)cc1F,test_scaffolds
Cc1cc(C)nc(NCC(O)c2ccccc2F)n1,test_scaffolds
COCc1ccc(CNc2nc(C)cc(C)n2)cc1,test_scaffolds
COc1cccc2c1N(Cc1cccnc1)CCC2,test_scaffolds
CC1CN(C(=O)CN2CCCc3cc(Cl)ccc32)CC(C)O1,test_scaffolds
Clc1ccc2c(c1)CCCN2Cc1cccnc1,test_scaffolds
CC1COCCN1Cc1nc(-c2ccccc2OC(F)F)no1,test_scaffolds
CC1CN(CC(=O)NC2CC2)CCN1CC(=O)NC1CC1,test_scaffolds
Fc1cc(F)c2c(c1)CCCN2Cc1cccnc1,test_scaffolds
N#Cc1ccc(N2CCCC(NS(=O)(=O)c3ccccc3)C2)cn1,test_scaffolds
Cc1cc(NC(=O)NCC(C2CC2)C2CC2)n(Cc2ccccn2)n1,test_scaffolds
Cn1cc(C#N)cc1C(=O)N(Cc1ccco1)c1ccccc1,test_scaffolds
CC(NC(=O)CCOC1CCOCC1)c1ccc2c(c1)CCC2,test_scaffolds
Cc1nccc(N(C)Cc2nc(-c3cccnc3)no2)n1,test_scaffolds
O=C(CSc1cn[nH]n1)N1CCOC(c2ccc(F)cc2)C1,test_scaffolds
CNC(=O)c1ccc(CN(Cc2ccco2)c2ccnc(C)n2)cc1,test_scaffolds
Cc1cc(CCC(=O)Nc2ccc3c(c2)OCC(=O)N3)c(C)s1,test_scaffolds
CCC(OC1CCCCC1)C(=O)Nc1cnn(-c2ccccn2)c1,test_scaffolds
CCC(C)(NCc1cc(Br)cc2cccnc12)C(N)=O,test_scaffolds
Cc1cc(=O)c(C(=O)N(C)CCCNc2ccccc2)c[nH]1,test_scaffolds
CC(NC1CCCNC1=O)c1ccccc1OC(F)(F)F,test_scaffolds
NC(C(=O)Nc1ccnc2ccnn12)c1ccccc1,test_scaffolds
CC(C)c1nnc(Cn2ccc(-c3cccs3)n2)o1,test_scaffolds
Fc1ccc(F)c(-c2csc(Nc3ncnc4nccnc34)n2)c1,test_scaffolds
Cc1cc(Cl)ccc1C(=O)NCC(O)CN1CCOCC1,test_scaffolds
O=C1c2ccccc2CS(=O)(=O)N1Cc1csc(C2CC2)n1,test_scaffolds
CC(=O)NCC(C)OC(=O)c1ccc2nc(C)ccc2c1,test_scaffolds
CNC(=O)NCC(=O)NCc1nc(-c2ccc(Cl)cc2)cs1,test_scaffolds
COC(=O)CCCNC(=O)c1c[nH]c2nccc(Cl)c12,test_scaffolds
Cc1cccc(CNC(=O)Cn2cnc(-c3ccccn3)n2)c1,test_scaffolds
CN1CCOC(C(=O)NCC(=O)c2cccs2)C1,test_scaffolds
CC(C)n1cccc1C(=O)NCc1ccc(CS(N)(=O)=O)cc1,test_scaffolds
CNS(=O)(=O)Cc1cccc(CNC(=O)c2cccn2C(C)C)c1,test_scaffolds
COc1cc(C(=O)Nc2cnoc2C)ccc1Cl,test_scaffolds
Cc1oncc1NC(=O)c1cc(F)c(F)cc1F,test_scaffolds
Cc1csc(CNC(=O)C(O)c2ccccc2Cl)n1,test_scaffolds
COc1cccc(C(O)C(=O)N(C)Cc2cn(C)nc2C(C)C)c1,test_scaffolds
Cc1nc2ccccc2n1CCSc1nc(N)c(C#N)cc1C#N,test_scaffolds
O=C(c1ccncc1)N1CCN(Cc2ccc(F)c(Cl)c2)CC1,test_scaffolds
Cc1nnc(COC(=O)c2cc(F)cc(F)c2)n1C1CC1,test_scaffolds
Cc1nnc(COC(=O)c2cncc(F)c2)n1C1CC1,test_scaffolds
CC(C)(CNc1ccc(N2CCCC2=O)cn1)c1ccccc1,test_scaffolds
Cc1nnc(COC(=O)c2ccc(Cl)c(F)c2)n1C1CC1,test_scaffolds
Cc1cccc(C(=O)OCc2nnc(C)n2C2CC2)c1F,test_scaffolds
Cc1cc(F)ccc1C(=O)OCc1nnc(C)n1C1CC1,test_scaffolds
Cc1ccc(C(=O)OCCn2cc(Br)ccc2=O)nc1,test_scaffolds
CCc1cnccc1C(=O)Nc1ccc2c(c1)CCCN2C(C)=O,test_scaffolds
CCc1cnccc1C(=O)NC1CCCc2nc(C)ncc21,test_scaffolds
Cc1ncc(CCNC(=O)N2CCOC(Cc3ccccc3)C2)s1,test_scaffolds
O=C(OCC1CCCCO1)c1ccc(Cn2ccnc2)cc1,test_scaffolds
COc1ncccc1N(C)C(=O)c1cnn(-c2cccc(Cl)c2)n1,test_scaffolds
CC(Nc1cnn(CC(F)F)c1)c1nc2ccccc2n1C,test_scaffolds
O=C(NCCCO)c1ccc(NC(=O)c2coc3ccccc23)cc1,test_scaffolds
Cc1csc(CNc2cc(C)c(Br)cn2)n1,test_scaffolds
Cc1cc(C)n2c(CNc3nnc(CCC(C)C)o3)cnc2n1,test_scaffolds
NC(=O)c1csc(CNc2nnc(Cc3ccccc3F)o2)c1,test_scaffolds
CCn1cc(CNc2nnc(C(C)C)s2)cn1,test_scaffolds
Cc1ccc2ncc(CNc3nnc(C4Cc5ccccc5O4)o3)n2c1,test_scaffolds
CC(C)(C)c1cc(NC2CCN(C(N)=O)CC2)n(-c2ccccc2)n1,test_scaffolds
CC(Nc1cnn(CC2CCCO2)c1)c1cnn(C(C)C)c1,test_scaffolds
CC(Nc1cccc(C(=O)N2CCCC2)c1)C1CCOCC1,test_scaffolds
Cc1cc(=O)n(Cc2ccc(C#N)cc2Br)cn1,test_scaffolds
COCc1cc(=O)n(Cc2ncc(C(C)(C)C)o2)cn1,test_scaffolds
CCn1nccc1CNc1cccc(Cl)c1N(C)C,test_scaffolds
CC(CNC(=O)c1ccc(O)cc1F)CN1CCOCC1,test_scaffolds
CC(NC(=O)c1ccc(O)cc1F)C(O)Cc1ccccc1,test_scaffolds
Cc1ccc(C)n1-c1sccc1C(=O)NCCOC(N)=O,test_scaffolds
Cc1ccc2c(n1)OCCN2C(=O)c1cc2ccccc2c(=O)[nH]1,test_scaffolds
O=C(Cc1ccsc1)Nc1cccc(C(=O)N2CCCC(O)C2)c1,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCCCC2C(C)O)[nH]n1,test_scaffolds
CCOC(=O)c1cc(NC(=O)c2oc(CC)cc2C)[nH]n1,test_scaffolds
CCc1nnc(-c2ccc(NC(=O)c3ccc(O)cc3F)cc2)o1,test_scaffolds
O=C(NCC1CN(C2CC2)CCO1)c1ccc(O)cc1F,test_scaffolds
O=C(NC(CO)c1ccccc1)c1csc(C2CCCO2)n1,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)NC(C)c1ncon1,test_scaffolds
CN(C(=O)c1cc2c([nH]c1=O)CCCC2)C1(C(N)=O)CCCC1,test_scaffolds
N#Cc1ccccc1Oc1ccccc1C(=O)NCC(O)C1CC1,test_scaffolds
O=C(NCc1nc[nH]n1)c1cccc(Oc2ccc(Cl)cc2)c1,test_scaffolds
Cc1nn(C)c(C)c1OCC(=O)Nc1csc(N2CCCCC2)n1,test_scaffolds
N#Cc1ccc(CN2CCN(C(=O)CO)CC2)c(Br)c1,test_scaffolds
CC1CCOCCN1Cc1ccc(C#N)cc1Br,test_scaffolds
CC1CCCCN1C(=O)COc1ccc(C(C)(C)O)cc1,test_scaffolds
O=C(NCc1ccccc1N1CCCCC1)c1ccon1,test_scaffolds
CC(=O)N1CCC(CN(C)c2nc(-c3ccc(C)cc3)no2)C1,test_scaffolds
O=C(Cc1cccc(O)c1)NC(CO)c1ccc(C(F)(F)F)cc1,test_scaffolds
Cn1cnnc1CNc1ccccc1C#Cc1ccccc1,test_scaffolds
O=C(NC1CCN(c2ccc(Cl)c(Cl)c2)C1=O)c1cn[nH]c1,test_scaffolds
CN(Cc1cccnc1)C(=O)NC1CC(C)(C)OC1(C)C,test_scaffolds
Cn1cnn(CC(=O)N(Cc2ccncc2)CC2CCCCC2)c1=O,test_scaffolds
Cn1cccc(NC(=O)c2ccnc(SC(C)(C)C)c2)c1=O,test_scaffolds
NS(=O)(=O)N1CCN(CCCc2cccc(F)c2)CC1,test_scaffolds
Cc1ncc(C(=O)Nc2c(C)cccc2O)c(C)n1,test_scaffolds
O=C(Cc1c[nH]c2ncccc12)N1CCCc2cccc(O)c21,test_scaffolds
CCNc1ccc(Cl)cc1NC(=O)c1cnc(C)nc1C,test_scaffolds
CC(C)(C)Sc1cc(C(=O)N2CCOC(c3ccco3)C2)ccn1,test_scaffolds
O=C1CCCN1c1ccc(NC(c2ccccc2)c2ccccn2)nc1,test_scaffolds
O=C(CCn1cncn1)Nc1ccccc1Nc1ccc(F)cc1F,test_scaffolds
O=C(NCCNc1cccc(Br)c1)c1ccon1,test_scaffolds
COC(=O)c1cccc(NCc2nc3c(s2)CCC3)c1,test_scaffolds
CCOC(=O)c1cccc(NCc2ccc(C#N)o2)c1,test_scaffolds
COC(=O)c1cc(NCc2ccc(CO)o2)ccc1C,test_scaffolds
CC(C)Oc1cccc(CN(C)C(=O)C(N)c2ccccc2)c1,test_scaffolds
CCC(NC(=O)N1CCCCC1c1cn[nH]c1)c1nccs1,test_scaffolds
CN(CC1CCCCC1O)C(=O)NCc1ccnc2ccccc12,test_scaffolds
O=C(NC1CCc2ccccc21)N1CCCCC1c1cn[nH]c1,test_scaffolds
Cn1cc(CN2CCc3ccccc32)c(-c2ccc(C#N)cc2)n1,test_scaffolds
CN(C)C(=O)N1CCN(c2ccnc(Cc3ccccc3)n2)CC1,test_scaffolds
Cn1ccnc(NC(=O)N2CCC(c3ccccc3)C2)c1=O,test_scaffolds
CC(O)CN(C(=O)Nc1ccc(CC#N)cc1)C1CCCCC1,test_scaffolds
Cc1ocnc1C(=O)Nc1ccc(Oc2nncc3ccccc23)cc1,test_scaffolds
CCn1ccc2cc(NC(=O)c3cnc4c(c3)ncn4C)ccc21,test_scaffolds
Cc1cc[nH]c(=O)c1C(=O)N1CCC(C2CCOCC2)CC1,test_scaffolds
CC(CCn1cccn1)OC(=O)c1ccsc1,test_scaffolds
O=C(NCCc1ccsc1)C(O)C(O)c1nc2ccccc2s1,test_scaffolds
CC(C)(C)n1ncn(CCOc2cccc(C#N)c2)c1=O,test_scaffolds
Cn1ccnc1SCCOC(=O)Nc1ccccc1,test_scaffolds
Cc1nn(C(C)(C)C)c(=O)n1CC(=O)N1CC(C)OC(C)C1,test_scaffolds
N#Cc1ncn(Cc2csc(-c3ccoc3)n2)c1C#N,test_scaffolds
CN(C(=O)c1cccc(NCc2ccc(CO)o2)c1)c1ccccc1,test_scaffolds
c1ccc(Oc2cccc(NCc3cc[nH]n3)c2)nc1,test_scaffolds
CCn1nccc1CNc1cc(C#N)ccc1OC(C)C,test_scaffolds
Cc1cc(NCc2ccc(CO)o2)ccc1C(=O)NC(C)C,test_scaffolds
CCOC(=O)Nc1ccc(NCc2ccnn2C)cc1C#N,test_scaffolds
CCCn1cc(CN2CCC(S(=O)(=O)NCC)C2)cn1,test_scaffolds
COCCN1CCN(Cc2cc(-c3ccccc3)[nH]n2)CC1=O,test_scaffolds
CCn1nccc1CNc1ccc(C)c(S(C)(=O)=O)c1,test_scaffolds
O=C1NCCN1Cc1ccccc1NCc1csnn1,test_scaffolds
CCNS(=O)(=O)C1CCN(Cc2csnn2)C1,test_scaffolds
CCNS(=O)(=O)C1CCN(Cc2cn(C)nc2CC)C1,test_scaffolds
CCOC(=O)Nc1ccc(NCc2ccc(C#N)o2)cc1C#N,test_scaffolds
CCOC(=O)c1cnn(C2CCCN(Cc3cccs3)C2)c1,test_scaffolds
COCCN1CCN(Cc2cnc3cc(C)ccn23)CC1=O,test_scaffolds
CCNS(=O)(=O)C1CCN(Cc2c(CC)nn(C)c2CC)C1,test_scaffolds
CCNS(=O)(=O)C1CCN(Cc2c[nH]nc2-c2ccc(C)o2)C1,test_scaffolds
CCN(CC)C(=O)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
CCCCCN1CC(=O)NC1c1nc(C)cs1,test_scaffolds
CCC(NC(=O)NCC1(OC)CCC1)c1nccs1,test_scaffolds
Cc1cnc(COC(=O)c2ccccc2-c2nnc(C)o2)cn1,test_scaffolds
COc1ccc(C(NC(=O)C2CC2)C(F)(F)F)cc1,test_scaffolds
Cn1cc(CCNC(=O)c2cccc(Br)c2Cl)cn1,test_scaffolds
Cc1ocnc1CNC(=O)c1cccc(Br)c1Cl,test_scaffolds
O=C(NCC1CC(=O)N(C2CC2)C1)NC1CCc2ccccc21,test_scaffolds
O=C(N=c1[nH]nc2n1CCCC2)C1OCCc2ccccc21,test_scaffolds
Cn1nc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1=O,test_scaffolds
CCN1CCN(Cc2cncnc2)c2ccccc21,test_scaffolds
COC1(CNC(=O)C(O)c2ccc(Br)cc2)CCC1,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccc(O)cc1O,test_scaffolds
NC(=O)N1CCC(NC(=O)c2csc(Cc3cccc(F)c3)n2)C1,test_scaffolds
Cc1ocnc1CNC(=O)c1ccc(F)c(Cl)c1F,test_scaffolds
CN(CC(C)(CO)CO)C(=O)c1ccc2ccc(Cl)cc2n1,test_scaffolds
CC(C)(NC(=O)Cc1cccc(O)c1)c1nccs1,test_scaffolds
Cc1nc(C(C)(C)NC(=O)Cc2cccc(O)c2)sc1C,test_scaffolds
CCc1nn(C)cc1CN1CCN(C(C)=O)CC1(C)C,test_scaffolds
CC(=O)N1CCN(Cc2cc(F)cc(F)c2)C(C)(C)C1,test_scaffolds
O=C(CC(O)c1ccc(OCc2ccccc2)cc1)N1CCCC1,test_scaffolds
CCC(C)(C)NC(=O)c1ccc(NCc2ccnn2C)cc1Cl,test_scaffolds
CC(C)N(C)S(=O)(=O)c1ccc(NCc2ccnn2C)cc1,test_scaffolds
Cn1nccc1CNc1cc(NC(=O)OC(C)(C)C)ccc1F,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1NCc1ccnn1C,test_scaffolds
Cn1c(CNc2cc(F)c(F)cc2F)nnc1-c1ccccc1,test_scaffolds
CC(C)S(=O)(=O)c1ccc(CC(=O)NCC2(C)CCC2)cc1,test_scaffolds
CN(C)c1nc(CS(=O)(=O)c2ccccn2)ns1,test_scaffolds
Cc1nnc(SCCn2cccn2)c(C#N)c1C,test_scaffolds
COCc1ccc(SCN2CCCCC2=O)cc1,test_scaffolds
CCC(=O)N1CCN(Cc2cc(C(=O)OC)ccc2Cl)CC1,test_scaffolds
CCc1nn(C)cc1C(=O)Nc1n[nH]c(Cc2cccc(F)c2)n1,test_scaffolds
CCOC(=O)c1cc(NC(=O)c2cc(C)c(CC)o2)[nH]n1,test_scaffolds
CCc1cnccc1C(=O)OCc1cccc(C)n1,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2ccco2)cc1-n1cnnn1,test_scaffolds
Fc1cc(Cl)c(NCc2nnc(C3CCC3)o2)c(Cl)c1,test_scaffolds
CCC1CCCCC1N(C)C(=O)c1ccc(OC)c(-n2cnnn2)c1,test_scaffolds
COc1ccc(C(=O)NC2(C)Cc3ccccc3C2)cc1-n1cnnn1,test_scaffolds
CN(C)C(=O)NCCNc1cc(C#N)c2cc(Cl)ccc2n1,test_scaffolds
CCC(C)(CO)NC(=O)c1ccnc(OC2CCC2)c1,test_scaffolds
Cc1ccc(-c2ccc(C(=O)NCC3(CO)CC3)s2)o1,test_scaffolds
COc1ccc(CNc2ncnc(N)c2Cl)cn1,test_scaffolds
Nc1ncnc(N2CCCC(C(=O)N3CCOCC3)C2)c1Cl,test_scaffolds
Nc1ncnc(NCc2ccc(Oc3ccc(F)cc3)nc2)c1Cl,test_scaffolds
COC(C)CCC(=O)Nc1nc(-c2ccsc2)ns1,test_scaffolds
CC(=O)c1ccc(S(C)(=O)=O)c(NCCc2ccc(C)nc2)c1,test_scaffolds
COc1c(CNC(=O)Cc2cccc(O)c2)c(C)nn1C,test_scaffolds
Cc1ncn(CC(O)COc2cccc(C(F)(F)F)c2)c(=O)c1C,test_scaffolds
Cc1ncn(CC(O)COc2ccc(C#N)cc2)c(=O)c1C,test_scaffolds
CCc1ccc(OCC(O)Cn2cnc(C)c(C)c2=O)cc1,test_scaffolds
COc1ccc(NC(=O)CCn2cnc(C)c(C)c2=O)cc1,test_scaffolds
Cc1ncn(CC(O)COc2cc(Cl)ccc2Cl)c(=O)c1C,test_scaffolds
Cc1ncn(CC(O)COc2ccccc2C(C)C)c(=O)c1C,test_scaffolds
Cc1ccc(OCC(O)Cn2cnc(C)c(C)c2=O)c(C)c1,test_scaffolds
Cc1ncn(CCC(=O)Nc2ccccc2)c(=O)c1C,test_scaffolds
Cc1cnc(C(C)(C)NC(=O)CNC(=O)c2cccc(F)c2)s1,test_scaffolds
O=C(C1CCOCC1)N1CCOC(c2ccc(C(F)(F)F)cc2)C1,test_scaffolds
O=C(c1cn2ccccc2n1)N(Cc1cocn1)Cc1cocn1,test_scaffolds
O=C(c1cnco1)N1CCN(c2cc(NCCO)ncn2)CC(O)C1,test_scaffolds
CC(C)c1nnsc1CNC(=O)c1cc(-c2ccccn2)n[nH]1,test_scaffolds
Cc1ccc(C(NC(=O)CCCc2cn[nH]c2)c2cccnc2)cc1C,test_scaffolds
CCc1cc(C(=O)N2CCC(C(=O)OC)CC2)[nH]n1,test_scaffolds
Cc1noc(CCC(=O)N2CCC(OCc3ccccc3)CC2)n1,test_scaffolds
NC(=O)c1cnc(NC(=O)Cc2ccc(-n3cnnn3)cc2)s1,test_scaffolds
Cc1ccsc1CNC(=O)CSc1nnc(-c2ccccc2)o1,test_scaffolds
O=C(NCCCO)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
CCN(CCO)C(=O)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
CC(CO)NC(=O)CCc1nc2ccccc2n1-c1ccccc1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2ccnn2C)c1,test_scaffolds
CCCOc1ccc(CNc2nc(C)cc(C)n2)cc1OC,test_scaffolds
Cc1cc(C(=O)Nc2nnc(C(F)(F)F)s2)sc1C,test_scaffolds
CCc1oc2ccccc2c1CN(C)c1ncnc2[nH]cnc12,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)CCn1ccccc1=O,test_scaffolds
CN(Cc1cccnc1)S(=O)(=O)Cc1cccc(C#N)c1,test_scaffolds
N#Cc1cccc(CS(=O)(=O)N2CCCC2C(=O)NC2CC2)c1,test_scaffolds
Cc1cc(-n2c(C)cc(C(=O)NCCN3CCOCC3)c2C)no1,test_scaffolds
Cc1cc(-n2c(C)cc(C(=O)NCC(C)N3CCOCC3)c2C)no1,test_scaffolds
Cc1cc(C(=O)OCc2ccccn2)c(C)n1Cc1ccccn1,test_scaffolds
CN(CC(=O)OCc1cnn(C)c1)C(=O)c1cccs1,test_scaffolds
COc1ccc(C(=O)N2CCN(Cc3c(C)noc3C)CC2)cc1F,test_scaffolds
CC1(C)CN(Cc2nc(-c3ccccc3OC(F)F)no2)CCO1,test_scaffolds
CC(C)OCC(O)CN1CCN(Cc2ccc(F)cc2Cl)CC1,test_scaffolds
COc1ccccc1C(C)NC(=O)c1ccn(-c2ccccc2F)n1,test_scaffolds
CN(Cc1cccc(F)c1)C(=O)c1ccn(-c2ccccc2F)n1,test_scaffolds
CCN(Cc1ccccc1)C(=O)c1ccn(-c2ccccc2F)n1,test_scaffolds
O=C(NCCO)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
COc1cccc2cc(C(=O)NCCc3ccc4c(c3)OCO4)oc12,test_scaffolds
Cc1ccc2[nH]nc(C(=O)Nc3ccncc3)c2c1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)N3CCN(c4ncccc4C#N)CC3)c2c1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)Nc3ccc(N4CCCC4=O)cc3)c2c1,test_scaffolds
Cc1cc(CNC(=O)c2ccn(-c3ccccc3F)n2)ccc1F,test_scaffolds
Cc1ccc2[nH]nc(C(=O)NCCc3cccc4cccnc34)c2c1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)NCCc3cccnc3)c2c1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)NC(c3ccccc3)c3ccccn3)c2c1,test_scaffolds
CC(=O)Nc1nc(C(=O)NC2CCCc3occc32)cs1,test_scaffolds
CCN(CCO)C(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
CCN(CCO)C(=O)c1cc2ccc(C)cc2nc1C,test_scaffolds
CC(O)CNC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
Cc1ccc2cc(C(=O)NCC(C)O)c(C)nc2c1,test_scaffolds
CC(CO)NC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test_scaffolds
Cc1ccc2cc(C(=O)NC(C)CO)c(C)nc2c1,test_scaffolds
Cc1nn(C)c(C)c1CCNC(=O)c1ccn(-c2ccc(F)cc2)n1,test_scaffolds
O=C(CCc1c(F)cccc1F)Nc1ccc(-n2cccn2)cc1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)Nc3ccc(-n4cccn4)cc3)c2c1,test_scaffolds
NC(=O)NC(Cc1ccccc1)C(=O)Nc1ccc(-n2cccn2)cc1,test_scaffolds
O=C(Nc1ccc(-n2cccn2)cc1)c1ccnc2ccccc12,test_scaffolds
COc1ccc(C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c(F)c1,test_scaffolds
Cc1nc2cc(NC(=O)NCc3cnn(C)c3)ccc2o1,test_scaffolds
CC(CNC(=O)N1CCCC(O)C1)COCc1ccccc1,test_scaffolds
CC(CNC(=O)N1CCC(C(N)=O)CC1)COCc1ccccc1,test_scaffolds
N#CCCN(Cc1cccnc1)S(=O)(=O)N1CCOCC1,test_scaffolds
CCCN(Cc1ccc(C#N)cc1)S(=O)(=O)N1CCOCC1,test_scaffolds
O=S(=O)(N1CCOCC1)N(Cc1ccccc1)C1CCCCC1,test_scaffolds
NC(=O)c1cccnc1N1CCN(Cc2cscn2)CC1,test_scaffolds
CCCNC(=O)C1CN(Cc2noc(CCC)n2)c2ccccc2O1,test_scaffolds
O=C(NCc1ccsc1)c1ccc2nccnc2c1,test_scaffolds
Cc1ccsc1CCNC(=O)C1CC(=O)OC12CCCC2,test_scaffolds
COCC1(C(=O)NCc2cccc(C(F)(F)F)c2F)CC1,test_scaffolds
Oc1cccc(CN2CCCC(c3ccncn3)C2)c1,test_scaffolds
CCCn1nc(C)c(NC(=O)N(CCO)Cc2cccs2)c1C,test_scaffolds
CCc1cc(C(=O)N2CCOC(c3ccc(F)cc3)C2)cc(=O)[nH]1,test_scaffolds
Cc1nc(-c2cccnc2)ncc1C(=O)N(C)CCc1ccccn1,test_scaffolds
CNS(=O)(=O)c1ccc(C(=O)NCC(O)c2ccco2)o1,test_scaffolds
O=C(NCC(O)c1ccco1)c1cc(-c2ccc(F)cc2)[nH]n1,test_scaffolds
O=C(NCC(O)c1ccco1)c1cc(-c2ccccc2Cl)[nH]n1,test_scaffolds
O=C1CC(C(=O)NCC(O)c2ccco2)c2ccc(F)cc2N1,test_scaffolds
Cc1nc2cc(F)ccc2cc1C(=O)NCC(O)c1ccco1,test_scaffolds
COCc1ccc(C(=O)NCC(O)c2ccco2)o1,test_scaffolds
O=C(COc1cccc(N2CCCC2=O)c1)NCC(O)c1ccco1,test_scaffolds
O=C(NCC(O)c1ccco1)c1cnn(Cc2ccccc2)c1,test_scaffolds
O=C(CN1C(=O)CSc2ccccc21)NCC(O)c1ccco1,test_scaffolds
O=C(NCC(O)c1ccco1)C1CC(=O)N(Cc2ccccc2)C1,test_scaffolds
CCCS(=O)(=O)NC1CCN(C(=O)c2ccc(COC)o2)CC1,test_scaffolds
O=C1CN(c2ccc(NC(=O)c3cc(Cl)ccn3)cn2)CCN1,test_scaffolds
COCc1ccc(C(=O)N2CCOC(C)(C)C2)o1,test_scaffolds
COC(=O)c1ccc(C(=O)NCCCC2CCCCC2)cn1,test_scaffolds
CC(C)(C)c1ccc(CCNC(=O)Cn2ccccc2=O)cc1,test_scaffolds
CS(=O)(=O)c1ccc2c(c1)CCCN2C(=O)C1CC1(Cl)Cl,test_scaffolds
CCCCN(CC(F)(F)F)C(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
COc1ccc(C(=O)N2CCCc3c(C(N)=O)cccc32)c(OC)c1,test_scaffolds
CC(=O)Nc1cccc(C(=O)N2CCCc3c(C(N)=O)cccc32)c1,test_scaffolds
NC(=O)c1cccc2c1CCCN2C(=O)C1CC1(Cl)Cl,test_scaffolds
NC(=O)c1cccc2c1CCCN2C(=O)c1cc(F)ccc1F,test_scaffolds
CC1CCCC(OC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)o2)C1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)c2cc(-c3ccccc3)no2)n1,test_scaffolds
CC(C)C(NC(=O)CN1CCCCC1=O)c1nc2ccccc2[nH]1,test_scaffolds
COc1ccc(CN(C)C(=O)CN2CCCCC2=O)c(OC)c1,test_scaffolds
CCC(C)C(NC(=O)c1csc(-c2ccc(C)o2)n1)C(=O)OC,test_scaffolds
COc1ccccc1C(C)NC(=O)CN1CCCCC1=O,test_scaffolds
CN(Cc1ccc(C(F)(F)F)cc1)C(=O)CN1CCCCC1=O,test_scaffolds
CCC(C)n1nccc1NC(=O)CN1CCCCC1=O,test_scaffolds
Cc1cc(C)n(-c2ccc(C(=O)Nc3cccc(C(N)=O)c3)cn2)n1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)NCCO)s2)o1,test_scaffolds
Cc1ccc(-c2nc(C(=O)NCCO)cs2)o1,test_scaffolds
O=C1CCCCN1CC(=O)N(Cc1cccs1)Cc1cccs1,test_scaffolds
O=C(CN1CCCCC1=O)N=c1sccn1Cc1ccccc1F,test_scaffolds
CNC(=O)c1ccc(CN(C)C(=O)CN2CCCCC2=O)cc1,test_scaffolds
COc1ccc(Cl)cc1CN(C)C(=O)CN1CCCCC1=O,test_scaffolds
CN(CCNC(=O)CN1CCCCC1=O)c1ccccc1,test_scaffolds
O=C(CN1CCCCC1=O)NCc1ccc(C(F)(F)F)cc1,test_scaffolds
Cc1ccc(CNC(=O)CN2CCCCC2=O)cc1F,test_scaffolds
Cc1cc(NC(=O)C2CCN(C(=O)CN3CCCCC3=O)CC2)no1,test_scaffolds
CCC(NC(=O)CN1CCCCC1=O)c1ccc(Cl)cc1,test_scaffolds
NC(=O)C(NC(=O)CN1CCCCC1=O)c1ccccc1,test_scaffolds
Cc1cc(C)c(NC(=O)CCc2nc(C(C)(C)C)no2)c(C)n1,test_scaffolds
Cc1cc(C)c(NC(=O)CCc2nc(C(C)C)no2)c(C)n1,test_scaffolds
Cc1cc(C)c(NC(=O)C2COCCO2)c(C)n1,test_scaffolds
Cc1cc(C)c(NC(=O)c2ccc(NC(=O)C3CC3C)cc2)c(C)n1,test_scaffolds
CC(NC(=O)CN1CCCCC1=O)c1ccc(OC(F)F)cc1,test_scaffolds
O=C(CN1CCCCC1=O)N1CCN(C(=O)C2CCCC2)CC1,test_scaffolds
O=C(CCc1nc(-c2ccccn2)no1)N(C1CCCC1)C1CC1,test_scaffolds
CC(c1ccc(Cl)cc1)N(C)C(=O)CN1CCCCC1=O,test_scaffolds
CNC(=O)c1ccc(CNC(=O)CN2CCCCC2=O)cc1,test_scaffolds
COc1ccc(CNC(=O)CN2CCCCC2=O)c(OC)c1,test_scaffolds
O=C(CN1CCCCC1=O)NCc1cccc(Br)c1,test_scaffolds
Cc1ccc(C(C)NC(=O)CN2CCCCC2=O)cc1,test_scaffolds
COc1cccc(CNC(=O)CN2CCCCC2=O)c1OC,test_scaffolds
Cc1ccc(CNC(=O)CN2CCCCC2=O)c(C)c1,test_scaffolds
Cc1cc(C)c(CNC(=O)CN2CCCCC2=O)c(C)c1,test_scaffolds
CC(NC(=O)CN1CCCCC1=O)c1ccc(C#N)cc1,test_scaffolds
CCC(NC(=O)CN1CCCCC1=O)c1cccc(Cl)c1,test_scaffolds
CC(c1ccccc1Cl)N(C)C(=O)CN1CCCCC1=O,test_scaffolds
CN(Cc1ccc(C#N)cc1)C(=O)CN1CCCCC1=O,test_scaffolds
CC(c1cc(F)ccc1F)N(C)C(=O)CN1CCCCC1=O,test_scaffolds
COc1ccc(C(C)NC(=O)CN2CCCCC2=O)cc1OC,test_scaffolds
CC(C)N(Cc1ccc(C#N)cc1)C(=O)CN1CCCCC1=O,test_scaffolds
CCN(Cc1ccc(OC)cc1)C(=O)CN1CCCCC1=O,test_scaffolds
CCN(C(=O)CN1CCCCC1=O)C(C)c1ccc(C#N)cc1,test_scaffolds
O=C1CCCCN1CC(=O)N(CCc1ccccc1)C1CCCC1,test_scaffolds
O=C1CCCCN1CC(=O)N(CCc1ccc(F)cc1)C1CCCC1,test_scaffolds
NC(=O)c1cccc(CNC(=O)CN2CCCCC2=O)c1,test_scaffolds
COc1ccc(CNC(=O)C2CC2(Cl)Cl)cc1F,test_scaffolds
COc1ccc(CNC(=O)c2cnc3c(c2)c(C)nn3C)cc1F,test_scaffolds
COc1ccc(CNC(=O)CN2CCCCC2=O)cc1F,test_scaffolds
O=C(CN1CCCCC1=O)Nc1ccc(Cn2cncn2)cc1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)NCCCO)s2)o1,test_scaffolds
Cc1ccc(-c2nc(C(=O)NCCCO)cs2)o1,test_scaffolds
CCN(CCO)C(=O)c1sc(-c2ccc(C)o2)nc1C,test_scaffolds
CCN(CCO)C(=O)c1csc(-c2ccc(C)o2)n1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)NCC(C)O)s2)o1,test_scaffolds
Cc1ccc(-c2nc(C(=O)NCC(C)O)cs2)o1,test_scaffolds
Cc1ccc(-c2nc(C)c(C(=O)NC(C)CO)s2)o1,test_scaffolds
Cc1ccc(-c2nc(C(=O)NC(C)CO)cs2)o1,test_scaffolds
C=CCN(Cc1ccccc1)C(=O)CN1CCCCC1=O,test_scaffolds
Cc1cc(NC(=O)CN2CCCCC2=O)n(C)n1,test_scaffolds
CN(Cc1cn2cccnc2n1)c1cccc2ccccc12,test_scaffolds
CC(NC(=O)CN(C)c1ccc(F)c(F)c1)c1ccco1,test_scaffolds
COC(=O)c1occc1CN(C)c1ccc(F)c(F)c1,test_scaffolds
CN(CCc1ccc(F)cc1)Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C,test_scaffolds
COc1cccc(-c2noc(CN(C)Cc3ccoc3C)n2)c1,test_scaffolds
CC(C)=CCOC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CCOC(=O)CCN1Cc2ccccc2CC1c1nnc(C)o1,test_scaffolds
CN(CCCc1cnn(C)c1)c1ccc(F)c(F)c1,test_scaffolds
CN(Cc1ccco1)C(=O)CN(C)c1ccc(F)c(F)c1,test_scaffolds
CN(Cc1noc(-c2ccsc2)n1)c1ccc(F)c(F)c1,test_scaffolds
CN(Cc1noc(-c2ccccc2)n1)c1ccc(F)c(F)c1,test_scaffolds
CN(CC(=O)NCC1CCCO1)c1ccc(F)c(F)c1,test_scaffolds
Cc1ccc(CN(C)C(=O)CN(C)c2ccc(F)c(F)c2)o1,test_scaffolds
COc1ccccc1CC(=O)NC1c2ccccc2CC1O,test_scaffolds
O=C(NC1c2ccccc2CC1O)c1ccc2c(c1)OCO2,test_scaffolds
COc1ccc(CC(=O)NC2c3ccccc3CC2O)cc1OC,test_scaffolds
CN(C)C(=O)N1CCC(C(=O)NC2c3ccccc3CC2O)CC1,test_scaffolds
O=C(Cc1ccc(Cl)c(Cl)c1)NC1c2ccccc2CC1O,test_scaffolds
O=C(Cc1cccc(C(F)(F)F)c1)NC1c2ccccc2CC1O,test_scaffolds
O=C(NC1c2ccccc2CC1O)c1ccn(-c2ccccc2)n1,test_scaffolds
O=C(Cc1ccc(Cl)cc1Cl)NC1c2ccccc2CC1O,test_scaffolds
CS(=O)(=O)N1CCC(C(=O)NC2c3ccccc3CC2O)CC1,test_scaffolds
O=C(Cc1c(Cl)cccc1Cl)NC1c2ccccc2CC1O,test_scaffolds
COc1cc(CC(=O)NC2c3ccccc3CC2O)ccc1C,test_scaffolds
CCCCNC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
COc1ccc(NC(=O)NC(C)C)c2cccnc12,test_scaffolds
COCCNC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
COc1ccc(NC(=O)NCCc2cccs2)c2cccnc12,test_scaffolds
COc1ccc(-n2ccc(C(=O)N(C)Cc3cccc(F)c3)n2)cc1,test_scaffolds
CCc1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc(=O)[nH]1,test_scaffolds
CNC(=O)c1cccc(OC(=O)c2ccc(SC)cc2)c1,test_scaffolds
O=C(Nc1nc(C(F)(F)F)cs1)c1cccnc1N1CCCC1,test_scaffolds
CCn1nc(C(C)C)cc1C(=O)Nc1nc(C(F)(F)F)cs1,test_scaffolds
CC(C)(C)C(NC(=O)CN1CCCCC1=O)c1ccccc1,test_scaffolds
CCCS(=O)(=O)NC1CCN(C(=O)C2CC2(Cl)Cl)CC1,test_scaffolds
COc1ccc(CNC(=O)C2CC2(Cl)Cl)cc1OC(F)F,test_scaffolds
CCC(NC(=O)C1CC1(Cl)Cl)c1ccccc1OC(F)F,test_scaffolds
CCN(CC)C(=O)c1ccc(CNC(=O)CN2CCCCC2=O)cc1,test_scaffolds
CC(=O)c1cc(C(=O)N2CCOC(C)(C)C2)n(C)c1,test_scaffolds
CC(C)N(C)C(=O)C1CCN(C(=O)C2CC2(Cl)Cl)CC1,test_scaffolds
COc1ccccc1S(=O)(=O)Nc1ccc(-n2cccn2)cc1,test_scaffolds
CCC1CCCCN1C(=O)c1cc(C)n(-c2nccs2)c1C,test_scaffolds
Cc1cc(C(=O)N(C)Cc2cccs2)c(C)n1-c1nccs1,test_scaffolds
Cc1cc(C(=O)NCCOc2ccccc2)c(C)n1Cc1ccccn1,test_scaffolds
O=C(Nc1ccncc1)c1cnc2ccccc2c1C(F)(F)F,test_scaffolds
Cc1cc(C(=O)N(C)C(C)c2cccs2)c(C)n1-c1nccs1,test_scaffolds
Cc1cc(C(=O)NC2CCc3ccccc32)c(C)n1-c1nccs1,test_scaffolds
COC1CCN(C(=O)c2cc(C)n(-c3nccs3)c2C)CC1,test_scaffolds
Cc1cc(C(=O)N2CCCC(O)C2)c(C)n1-c1nccs1,test_scaffolds
O=C(NCc1cccc(Cn2ccnc2)c1)C1CC1(Cl)Cl,test_scaffolds
COCc1ccc(C(=O)N2CCCC(NS(C)(=O)=O)C2)o1,test_scaffolds
COc1ccnc(NC(C)c2ccc(OC(C)C)c(OC)c2)n1,test_scaffolds
COc1ccc(CNc2nc(C)cc(C)n2)cc1OC(F)F,test_scaffolds
CCN(CC)C(=O)c1ccc(CNc2nc(C)cc(C)n2)cc1,test_scaffolds
CCOc1ccc(CNc2nc(C)cc(C)n2)cc1OC,test_scaffolds
COCCOc1ccc(CNc2nc(C)cc(C)n2)cc1,test_scaffolds
Cc1ccc(C)c(OCCOc2ccc(C(=O)N(C)C)cc2)c1,test_scaffolds
CN(C)C(=O)c1ccc(OCCOc2ccccc2Cl)cc1,test_scaffolds
Cc1cc(CN2CCN(CC(=O)NC3CCCC(C)C3)CC2)on1,test_scaffolds
CCC(C)c1ccc(NC(=O)CN2CCN(C(=O)N(C)C)CC2)cc1,test_scaffolds
Cc1cc(F)c2c(c1)CCCN2Cc1cccnc1,test_scaffolds
Cc1ccc(-c2n[nH]cc2CNCC(O)c2ccc(Cl)cc2)cc1,test_scaffolds
Cc1ccc(-c2n[nH]cc2CNCC(O)c2ccc(F)cc2)cc1,test_scaffolds
COc1ccc(C(O)CNCc2c[nH]nc2-c2ccc(C)cc2)cc1,test_scaffolds
Cc1ccc(-c2cc(C(=O)NC3CCCc4occc43)on2)cc1,test_scaffolds
Cc1cc(C(=O)N2CCN(C)CC2)c(C)n1C(C)c1ccccc1,test_scaffolds
CCN1CCN(C(=O)c2cc(C)n(C(C)c3ccccc3)c2C)CC1,test_scaffolds
CCCNC(=O)C1CCN(C(=O)c2cc(CC)n[nH]2)CC1,test_scaffolds
O=C(CN1CCCCC1=O)NCc1cccc(Cn2ccnc2)c1,test_scaffolds
COCCN1CC(C(=O)NC(C)c2nnc3n2CCC3)CC1=O,test_scaffolds
COCCN(Cc1cccnc1)C(=O)c1cc(C(F)(F)F)n[nH]1,test_scaffolds
Cc1cc(C)c2nc(C)cc(C(=O)N3CCOCC(O)C3)c2c1,test_scaffolds
FC(F)(F)c1cccc(CN2CCCC(c3ccncn3)C2)c1,test_scaffolds
O=C(NCc1cc(F)cc(C(F)(F)F)c1)c1cccc2nccnc12,test_scaffolds
O=C(C1CCC1)N1CCCN(CC(F)(F)F)CC1,test_scaffolds
CC(OCC(F)(F)F)C(=O)Nc1cccc2ncccc12,test_scaffolds
CCOC(C)C(=O)Nc1cccc(-c2csc(C)n2)c1,test_scaffolds
CCc1c(C(=O)N2CCCCCC2)cnn1Cc1ccccc1,test_scaffolds
CCc1c(C(=O)N2CC(C)OC(C)C2)cnn1Cc1ccccc1,test_scaffolds
CCN(Cc1ccccc1)C(=O)Cc1c[nH]c2ccc(OC)cc12,test_scaffolds
CCOC(=O)N1CCC(NC(=O)CCc2ccnn2C)CC1,test_scaffolds
Cc1nc2ccc(C(=O)NCc3cn4c(n3)SCC4)cc2nc1C,test_scaffolds
CCc1c(C(=O)NCc2cccs2)cnn1Cc1ccccc1,test_scaffolds
CCc1ocnc1C(=O)N1CCC2(C=Cc3ccccc32)CC1,test_scaffolds
COc1ccc2[nH]cc(CC(=O)N(C)Cc3cccc(F)c3)c2c1,test_scaffolds
CCc1c(C(=O)N(C)Cc2cccs2)cnn1Cc1ccccc1,test_scaffolds
COc1ccc2[nH]cc(CC(=O)N(C)Cc3ccc(C)cc3)c2c1,test_scaffolds
CC(=O)c1cc(CC(=O)N2Cc3cnc(CC(C)C)nc3C2)cs1,test_scaffolds
COc1ccc2[nH]cc(CC(=O)NC(C)c3ccccc3OC)c2c1,test_scaffolds
Cc1cc(CNC(=O)c2cc(S(N)(=O)=O)ccc2C)n(C)n1,test_scaffolds
CN(Cc1noc2c1CCCC2)Cc1cccc2nonc12,test_scaffolds
CCN(Cc1ccc(C)o1)C(=O)c1cc(C(F)(F)F)n[nH]1,test_scaffolds
Cc1cc(NC(=O)NC2CCOCC2)ccc1N1CCCC1=O,test_scaffolds
CN1Cc2ccccc2CC1C(=O)NCCc1nc2ccccc2[nH]1,test_scaffolds
CCC(NC(=O)Cc1c[nH]c2ccc(OC)cc12)c1ccc(C)cc1,test_scaffolds
O=C(NCCO)C1(c2cccc(Cl)c2)CCCC1,test_scaffolds
CCc1c(C(=O)NCC(=O)NC2CC2)cnn1Cc1ccccc1,test_scaffolds
COc1ccc2[nH]cc(CC(=O)NCc3ccc(F)c(C)c3)c2c1,test_scaffolds
CCc1c(C(=O)N2CCOC(C)C2)cnn1Cc1ccccc1,test_scaffolds
CCc1c(C(=O)NCC(=O)N2CCCC2)cnn1Cc1ccccc1,test_scaffolds
COc1ccc2[nH]cc(CC(=O)N3CCCC3C(=O)NC3CC3)c2c1,test_scaffolds
Cc1ccc(-n2cc(C(=O)N(C)C(C)c3ccco3)nn2)cc1,test_scaffolds
O=C(NCCCO)C1(c2cccc(Cl)c2)CCCC1,test_scaffolds
CC(O)CNC(=O)C1(c2cccc(Cl)c2)CCCC1,test_scaffolds
CC(CO)NC(=O)C1(c2cccc(Cl)c2)CCCC1,test_scaffolds
CCc1c(C(=O)N2CCOC(C)(C)C2)cnn1Cc1ccccc1,test_scaffolds
CCc1c(C(=O)NCc2ccsc2)cnn1Cc1ccccc1,test_scaffolds
O=C(NCc1ccsc1)c1cnc2ccccc2c1C(F)(F)F,test_scaffolds
COCc1ccc(C(=O)NCc2ccsc2)o1,test_scaffolds
COCc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)cc3)CC2)o1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2cccc(NC(C)=O)c2)c1,test_scaffolds
CC(=O)c1cc(C(=O)NCCNC(=O)c2cccnc2)n(C)c1,test_scaffolds
Cc1ccc(-n2cc(C(=O)NC3CCCc4occc43)nn2)cc1,test_scaffolds
CCc1c(C(=O)NCc2ccnn2C)cnn1Cc1ccccc1,test_scaffolds
CCc1c(C(=O)N(C)Cc2cc(C)on2)cnn1Cc1ccccc1,test_scaffolds
CCc1c(C(=O)NCC(O)c2ccco2)cnn1Cc1ccccc1,test_scaffolds
CCCS(=O)(=O)N1CCC(NC(=O)c2ccc(COC)o2)CC1,test_scaffolds
CCc1cc(C(=O)NCc2ccc(OCC(F)(F)F)nc2)[nH]n1,test_scaffolds
O=C(NCCNC(=O)c1ccco1)Nc1ccc2ccccc2c1,test_scaffolds
Cc1cccc(C(NC(=O)CCN2CCCCC2=O)C2CC2)n1,test_scaffolds
COCCc1noc(CN(C)C(=O)C2CCOc3ccccc3C2)n1,test_scaffolds
N#Cc1ccc(CNC(=O)CN2CCCCC2=O)cc1,test_scaffolds
Cc1nn(C)cc1C(=O)N(C)C(C)c1cc(-c2ccccc2)[nH]n1,test_scaffolds
O=C(Nc1cccc2cnccc12)N1CCN(c2cccc(O)c2)CC1,test_scaffolds
CSc1ccccc1NC(=O)NC1CCSc2c(F)cccc21,test_scaffolds
O=C(NCCC1CCCC1)Nc1nc(-c2cccnc2)cs1,test_scaffolds
CNc1ncc(C(=O)N(Cc2cccc(O)c2)C2CC2)cn1,test_scaffolds
Cc1ccc(Cl)cc1N1CCN(C(=O)Nc2cnn(C)c2)CC1,test_scaffolds
Cn1cc(NC(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cn1,test_scaffolds
COc1cccc(C(=O)NCCNC(=O)Nc2cnn(C)c2)c1,test_scaffolds
Cn1cc(NC(=O)NCCCOCC2CC2)cn1,test_scaffolds
CCOc1cc2c(cc1CNC(=O)Nc1cnn(C)c1)OC(C)C2,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Nc1cccc(C(N)=O)c1,test_scaffolds
COCC1(C(=O)NCc2c(C)cc(Cl)cc2Cl)CC1,test_scaffolds
COCC1CCCN1C(=O)c1cc(-c2ccc(C)o2)n[nH]1,test_scaffolds
COc1ccc2c(c1)c(C(=O)N1CC(O)C1)c(C)n2C,test_scaffolds
COC(=O)CN(C(=O)c1nc(-c2ccco2)sc1C)C(C)C,test_scaffolds
COC(=O)CN(C(=O)c1cc2ccc(F)cc2nc1C)C(C)C,test_scaffolds
COC(=O)c1cccc(COC(=O)c2ccn(-c3ccccc3)n2)c1,test_scaffolds
N#Cc1ccc(F)c(COC(=O)c2ccn(-c3ccccc3F)n2)c1,test_scaffolds
CCc1ccc(CNC(=O)c2cc(C)n(-c3cc(C)on3)c2C)s1,test_scaffolds
CCOc1cc(CNC(=O)CNC(=O)c2cccc(F)c2)ccn1,test_scaffolds
CCOc1cc(CNC(=O)Cn2c(C)csc2=O)ccn1,test_scaffolds
CCc1cc(C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)[nH]n1,test_scaffolds
COc1ccc(C(=O)NCc2ccc3c(c2)CCC3)cc1F,test_scaffolds
CSc1ccc(C(=O)NCc2ccc3c(c2)CCC3)cc1,test_scaffolds
CC(Oc1cccc(F)c1)C(=O)NCc1ccc2c(c1)CCC2,test_scaffolds
Cc1ccc(-n2cc(C(=O)NCc3ccc4c(c3)CCC4)nn2)cc1,test_scaffolds
O=C(CCOCC1CCCO1)NCC(=O)N1CCCC1,test_scaffolds
N#Cc1ccccc1N1CCCN(C(=O)C2CC2(Cl)Cl)CC1,test_scaffolds
CCCCCNC(=O)C1CCN(C(=O)c2cc(CC)n[nH]2)CC1,test_scaffolds
O=C(CCCNC(=O)C1CC1(Cl)Cl)NC1CC1,test_scaffolds
COCc1ccc(C(=O)NCc2ccc3c(c2)CCC3)o1,test_scaffolds
COCc1cccc(CNC(=O)C2CC2(Cl)Cl)c1,test_scaffolds
O=C(Nc1ccc(Cl)c2ncccc12)N1CC2C3CCC(O3)C2C1,test_scaffolds
CCN(Cc1cccs1)C(=O)COCC1CC1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)N3CCN(Cc4cc(C)no4)CC3)c2c1,test_scaffolds
Cc1ccc(-c2nc(NC(=O)COCC(F)(F)F)sc2C)cc1,test_scaffolds
Cc1ccn2c(=O)c(C(=O)NCCc3c(C)nn(C)c3C)cnc2c1,test_scaffolds
CSc1ccc(C(=O)N2CCN(Cc3c(C)noc3C)CC2)cc1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)NCc3nncn3-c3ccccc3)c2c1,test_scaffolds
N#CC1(NC(=O)CCOCC2CCCO2)CCCC1,test_scaffolds
Cn1cc(C(=O)Nc2ccc(N3CCCCC3)cn2)cn1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(S(C)(=O)=O)nc2)c(C)o1,test_scaffolds
Cc1cc(C)c(C)c(OCC(=O)N2CCCC(C(N)=O)C2)c1,test_scaffolds
NC(=O)C1CCCN(C(=O)COc2ccc(F)c(F)c2)C1,test_scaffolds
Cc1cc(OCC(=O)N2CCCC(C(N)=O)C2)cc(C)c1Cl,test_scaffolds
OCc1ccccc1OCc1coc(-c2cccc(F)c2)n1,test_scaffolds
CC(C)(C)c1nc(COc2ccccc2CO)no1,test_scaffolds
NC(=O)C1CCCN(C(=O)COc2ccccc2CO)C1,test_scaffolds
OCc1ccccc1OCc1coc(-c2ccccc2)n1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)COc2ccccc2CO)c1C,test_scaffolds
O=C(COc1ccccc1CO)NCc1cccs1,test_scaffolds
CC1CCN(C(=O)COc2ccccc2CO)CC1,test_scaffolds
CNC(=O)c1cccc(OCCCc2ccccc2)c1,test_scaffolds
CN(C)C(=O)c1ccc(OCCOc2cccc(F)c2)cc1,test_scaffolds
CN(C)C(=O)c1ccc(OCc2noc(C(C)(C)C)n2)cc1,test_scaffolds
NC(=O)C1CCCN(C(=O)CN2C(=O)c3cccc4cccc2c34)C1,test_scaffolds
NC(=O)C1(NC(=O)CC23CC4CC(CC(C4)C2)C3)CCCCC1,test_scaffolds
c1nc(NCc2ccc(-n3cncn3)cc2)c2c3c(sc2n1)CCC3,test_scaffolds
Cc1nnc(CSc2nnnn2-c2ccccc2)n1C,test_scaffolds
N#Cc1ccc(-n2nc(C3CCOC3)nc2-c2cn[nH]c2)cc1,test_scaffolds
CCc1cc(C(=O)NCC(C)n2nc(C)cc2C)cc(=O)[nH]1,test_scaffolds
Cc1nc2cc(C(=O)NCC3COc4ccccc4C3)ccc2[nH]1,test_scaffolds
CN(Cc1cc(-c2cccs2)n[nH]1)C(=O)Cn1cccnc1=O,test_scaffolds
Cc1nc(C)c(CC(=O)N(C)Cc2ccc3nonc3c2)s1,test_scaffolds
CC(C)Cc1cc(C(=O)N(C)Cc2cccnc2)[nH]n1,test_scaffolds
CN(Cc1cccnc1)C(=O)c1cc(C(C)(C)C)n[nH]1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)NCCOc2ccccc2)[nH]n1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)NCCCc2ccccc2)[nH]n1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)NCCc2ccc(F)cc2)[nH]n1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)NCCc2ccccc2F)[nH]n1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)NCCc2cccc(F)c2)[nH]n1,test_scaffolds
CCc1ccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)cc1,test_scaffolds
Cc1ccc(F)cc1NC(=O)c1cc(-c2cccs2)n[nH]1,test_scaffolds
Cc1ccc(F)cc1NC(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1,test_scaffolds
COc1ccc(C)cc1NC(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1,test_scaffolds
Cc1ccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)cc1F,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2cccc(C#N)c2)[nH]n1,test_scaffolds
CCc1cccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccccc2C(C)C)[nH]n1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2cccc(C(C)C)c2)[nH]n1,test_scaffolds
C#Cc1cccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c1,test_scaffolds
Cc1cccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c1C,test_scaffolds
CCOc1ccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)cc1,test_scaffolds
Cc1ccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)cc1,test_scaffolds
COc1ccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)cc1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2cccc(Cl)c2)[nH]n1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2cccc(F)c2)[nH]n1,test_scaffolds
Cc1ccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)cc1Cl,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccc(Cl)cc2)[nH]n1,test_scaffolds
CC(=O)c1cccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccc(F)c(F)c2)[nH]n1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccccc2F)[nH]n1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2cccc(Cl)c2C)[nH]n1,test_scaffolds
Cc1ccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)cc1C,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccc(F)cc2)[nH]n1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2cccc3c2CCCC3)[nH]n1,test_scaffolds
CSc1ccccc1NC(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1,test_scaffolds
CCOc1ccccc1NC(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1,test_scaffolds
Cc1ccc2c(c1)CCCN2C(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1,test_scaffolds
Cc1ccc(C)c(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c1,test_scaffolds
CCC(C)c1ccc(NC(=O)CN2CCN(C(=O)COC)CC2)cc1,test_scaffolds
COCC(=O)N1CCN(CC(=O)Nc2ccccc2F)CC1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccc(C(C)C)cc2)[nH]n1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)NCCc2ccccc2)[nH]n1,test_scaffolds
CSc1ccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)cc1,test_scaffolds
Cc1cc(Cl)ccc1NC(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1,test_scaffolds
Cc1ccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c(F)c1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccccc2)[nH]n1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)N(C)c2ccccc2)[nH]n1,test_scaffolds
Cc1cccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c1,test_scaffolds
Cc1ccccc1NC(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1,test_scaffolds
COc1cccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c1,test_scaffolds
COc1ccccc1NC(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1,test_scaffolds
Cc1ccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c(C)c1,test_scaffolds
CSc1cccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccc(CC#N)cc2)[nH]n1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)NCCCC2CCCC2)[nH]n1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccc(F)c(Cl)c2)[nH]n1,test_scaffolds
Cc1cc(C)cc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccc(Cl)cc2F)[nH]n1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)N2CCCC2c2ccccc2)[nH]n1,test_scaffolds
COCc1cccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)NC(C2CC2)C2CC2)[nH]n1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)N(CCC(C)C)C2CC2)[nH]n1,test_scaffolds
CCN(C(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1)C1CC1,test_scaffolds
COCc1ccccc1NC(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1,test_scaffolds
COCc1ccc(C(=O)NCc2cc3ccccc3o2)o1,test_scaffolds
O=C(NCc1cc2ccccc2o1)C1CC1(Cl)Cl,test_scaffolds
CN(CCNC(=O)NCc1cc2ccccc2o1)c1ccccc1,test_scaffolds
O=C(Nc1ccc(-n2nccn2)cc1)N1CCCC(CO)C1,test_scaffolds
CCOc1cccc(CNC(=O)C2CC2(Cl)Cl)c1,test_scaffolds
COCc1ccc(C(=O)NCC(C)Cn2nc(C)cc2C)o1,test_scaffolds
CCN(CC1CCOC1)C(=O)c1ccc(COC)o1,test_scaffolds
CCOC(=O)NC1CCCN(C(=O)c2ccc(COC)o2)C1,test_scaffolds
CCOC(=O)NC1CCCN(C(=O)c2cc(CC)n[nH]2)C1,test_scaffolds
COc1ccc(Cl)cc1CNC(=O)C1CC1(Cl)Cl,test_scaffolds
Cc1cccc(=O)n1CCC(=O)N1CCc2c([nH]n(CCO)c2=O)C1,test_scaffolds
CC1(C)CC(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)CCO1,test_scaffolds
CCc1cc(C(=O)NCC(CO)Cc2cccs2)cc(=O)[nH]1,test_scaffolds
O=C(c1cnc(C2CC2)nc1)N1CCNC(c2ccccc2)C1,test_scaffolds
CC(C)Oc1cccc(-c2cncc(C(=O)N3CCCC3)n2)c1,test_scaffolds
CCc1nc(C)c(C(=O)N(Cc2ccc3[nH]ccc3c2)C2CC2)o1,test_scaffolds
COCc1ccc(C(=O)NCc2ccc(OC(C)C)nc2)o1,test_scaffolds
CCc1cc(C(=O)NCc2ccc(OC(C)C)nc2)[nH]n1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccccc2Cl)[nH]n1,test_scaffolds
O=C(NC(CN1CCCC1=O)c1ccccc1)C1CC1(Cl)Cl,test_scaffolds
CCN(C(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1)c1ccccc1,test_scaffolds
Cc1cc(-n2c(C)cc(C(=O)NCc3ccc(C)s3)c2C)no1,test_scaffolds
CCC(C)C(=O)Nc1cccc(CNC(=O)C2CC2(Cl)Cl)c1,test_scaffolds
CCC(C)NC(=O)c1cccc(CNC(=O)C2CC2(Cl)Cl)c1,test_scaffolds
CSc1ccc(C(=O)N2CCCC(C(=O)NCC3CC3)C2)cc1,test_scaffolds
O=C(NCC1CC1)C1CCCN(C(=O)C2CC2(Cl)Cl)C1,test_scaffolds
COc1ccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)cc1F,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccc(Cl)c(F)c2)[nH]n1,test_scaffolds
COCc1ccc(C(=O)Nc2ccc3c(c2)OC(C)(C)O3)o1,test_scaffolds
Cc1nc(COc2ccccc2C(=O)NCC(C)(C)C(N)=O)no1,test_scaffolds
CCc1cc(C(=O)N2CCC(C(=O)N(C)C(C)C)CC2)[nH]n1,test_scaffolds
CCc1ccc(CNC(=O)NC2CCCc3occc32)s1,test_scaffolds
O=C(NCc1ccc2c(c1)CCC2)NC1CCCc2occc21,test_scaffolds
C=CCn1c(SCCN2CCCC2=O)nnc1-c1ccncc1,test_scaffolds
CCCCCSc1nnnn1CC1CCCO1,test_scaffolds
Cc1nc(C)c(C#N)c(SCc2csc(C3CCCCC3)n2)n1,test_scaffolds
N#Cc1ccnc(SCc2nc(N)nc(N)n2)c1,test_scaffolds
O=C(CCOCC1CCCO1)OC1CCCCC1,test_scaffolds
COc1ccc2c(ccn2CC(=O)Nc2ccc(C#N)c(Cl)c2)c1,test_scaffolds
Cc1cc(C(=O)N(C)Cc2cccc(F)c2)nn1-c1ccccc1,test_scaffolds
Cc1ccc(CN(C)C(=O)c2cc(C)n(-c3ccccc3)n2)cc1,test_scaffolds
COc1ccccc1C(C)NC(=O)c1cccc(N2CCOC2=O)c1,test_scaffolds
Cc1cc(C)n2nc(CC(=O)NC3C4CC5CC(C4)CC3C5)nc2n1,test_scaffolds
COC(=O)c1cccc(C(=O)NC2C3CC4CC(C3)CC2C4)n1,test_scaffolds
CN(CC(=O)NC1CC1)C(=O)c1ccccc1N(C)c1ccccc1,test_scaffolds
NC(=O)c1cnc(NC(=O)Cc2ccc(-n3cccn3)cc2)s1,test_scaffolds
NC(=O)c1cnc(NC(=O)CCCc2ccccc2)s1,test_scaffolds
Cc1cc(CNC(=O)c2cc(C)n(-c3ccccc3)n2)ccc1F,test_scaffolds
COC(=O)CCCN(C)C(=O)c1cc(-c2cccnc2)on1,test_scaffolds
Cc1cc(C)c(NC(=O)c2cccc(N3CCOC3=O)c2)c(C)n1,test_scaffolds
CCC1CCC(N(C(=O)CC2CCCO2)C2CC2)CC1,test_scaffolds
CCN(C(=O)CCOCC1CCCO1)C1CCCC1,test_scaffolds
Cc1nnnn1C(Cc1ccc(F)cc1)C(=O)NCCCO,test_scaffolds
Cc1nnnn1C(Cc1cccc(F)c1)C(=O)NCCCO,test_scaffolds
CCN(CCO)C(=O)c1cc(-c2cccnc2)on1,test_scaffolds
Cc1nnnn1C(Cc1ccc(F)cc1)C(=O)NCC(C)O,test_scaffolds
Cc1cc(C(=O)C(C#N)c2nc(-c3ccncc3)cs2)cc(=O)[nH]1,test_scaffolds
Cc1cnc(CCN(C)C(=O)CSc2nnc3ccccn23)s1,test_scaffolds
Cc1cccc(CCCOC(=O)c2cn(C)c(=O)[nH]c2=O)c1,test_scaffolds
c1cc2c(cc1-c1nc(C3CCOCC3)n[nH]1)OCO2,test_scaffolds
CCOc1ccc(NC(=O)N2CC=C(C)CC2)c(F)c1,test_scaffolds
CN(CC1(CO)CCC1)C(=O)Cn1cccnc1=O,test_scaffolds
Cn1cnnc1CCC(=O)NC(c1cccnc1)C(F)(F)F,test_scaffolds
CC(NC(=O)CCCc1cn[nH]c1)c1ccccc1C(F)(F)F,test_scaffolds
CC(C)n1nnnc1-c1ccc(NCC(=O)NC2CC2)cc1F,test_scaffolds
CC(C)n1nnnc1-c1ccc(NCc2cncs2)cc1F,test_scaffolds
CC(NCC(=O)NC1(c2ccccc2)CCC1)c1ccncc1,test_scaffolds
O=C(NCc1ccc(N2CCOC2=O)cc1)c1cc2ccccc2o1,test_scaffolds
CC(=O)c1cc(C(=O)Nc2cccc(-c3ncn(C)n3)c2)n(C)c1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)C1CCCN(CC(F)(F)F)C1,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)C1CCCN(CC(F)(F)F)C1,test_scaffolds
Cc1ccc(CN(CCO)C(=O)CC2CCCCO2)cc1,test_scaffolds
Cc1cc(C(=O)NC2CCC(CO)CC2)cc(=O)[nH]1,test_scaffolds
Cn1cc(C2CN(Cc3cc(Cl)cc4c3OCC4)CCO2)cn1,test_scaffolds
CCNC(=O)N1CCC(Nc2cccc(-c3ncon3)c2)CC1,test_scaffolds
COc1ccc(-n2ccc(C(=O)N3CCC(O)CC3)n2)cc1,test_scaffolds
Cc1ccn(C)c(=O)c1NC(=O)c1cnc(OCC2CC2)c(Cl)c1,test_scaffolds
Cc1nncn1-c1cccc(NC(=O)c2ccccc2-n2ccnn2)c1,test_scaffolds
O=C(Nc1cccc(COC2CCCCC2)c1)N1CCC(O)C1,test_scaffolds
Cc1ccc(-c2nc3cc(F)ccc3c(=O)[nH]2)cc1S(N)(=O)=O,test_scaffolds
COCCOc1ccc(-c2nc3cc(F)ccc3c(=O)[nH]2)cc1F,test_scaffolds
NS(=O)(=O)Cc1cccc(-c2nc3cc(F)ccc3c(=O)[nH]2)c1,test_scaffolds
CCCCCN1CC(=O)NC1c1ncc(C(C)C)s1,test_scaffolds
Cc1nn(C(C)(C)C)c(=O)n1Cc1nccs1,test_scaffolds
CCOc1cccc(Cn2cc(Cl)c(=O)[nH]c2=O)n1,test_scaffolds
Cc1cc2c(=O)n(Cc3noc(C4CC4)n3)cnc2cc1F,test_scaffolds
Cc1nn(C(C)(C)C)c(=O)n1Cc1coc(-c2c(F)cccc2F)n1,test_scaffolds
CN(C(=O)CCc1cc(F)ccc1Br)c1cnn(C)c1,test_scaffolds
COc1ccc(C(=O)NCc2ccccn2)cc1OC1CCCC1,test_scaffolds
COCC(O)CNc1nc(-c2ccccc2Cl)cs1,test_scaffolds
Cc1cc(N2CCOCC2C(N)=O)nc(C(C)C)n1,test_scaffolds
CC(C(N)=O)N(C)Cc1ccc(Br)c2cccnc12,test_scaffolds
Cc1ncccc1C(=O)NCCCc1nc(-c2ccc(F)cc2)no1,test_scaffolds
CCc1nc(CC(=O)Nc2ccnc(C)c2)cs1,test_scaffolds
COc1ccc(-n2ccc(C(=O)Nc3ccnc(C)c3)n2)cc1,test_scaffolds
CC(C#N)N1CCN(C(C)c2ccc(F)cc2F)CC1,test_scaffolds
CC(C#N)N1CCC(c2nc(C(F)(F)F)c[nH]2)CC1,test_scaffolds
CC(=O)N(C)CC(=O)Nc1nc(Cc2ccccc2)cs1,test_scaffolds
FC(F)(F)c1cccc(C2CCN(Cc3nnc(C4CC4)o3)C2)c1,test_scaffolds
Cc1cnc(C(=O)N2CCNC(=O)C2c2ccccc2Cl)cn1,test_scaffolds
O=C(NCc1ccc2[nH]c(=O)[nH]c2c1)c1cc2ccccc2o1,test_scaffolds
CCCc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(CNC(=O)C#Cc2ccccc2)C1,test_scaffolds
CC1(CNC(=O)C2CC=CC2)CCN(C(=O)OC(C)(C)C)CC1,test_scaffolds
Cc1cc(C(=O)NC2CCCN(c3cccnc3)C2=O)no1,test_scaffolds
O=C(Nc1nc(-c2ccncc2)ns1)C1CCOC1,test_scaffolds
O=C(NC1CCCN(c2cccnc2)C1=O)c1ccon1,test_scaffolds
Cc1n[nH]c(C)c1C(C)C(=O)N1CCc2cc(F)ccc2C1C,test_scaffolds
CC1(C2CCCN(C(=O)c3cc(-c4ccco4)on3)C2)OCCO1,test_scaffolds
Cc1ocnc1CNC(=O)CCc1cc(F)ccc1Br,test_scaffolds
Cc1n[nH]c(C)c1C(C)C(=O)NCc1ccccc1OC(C)(C)C,test_scaffolds
Cc1n[nH]c(C)c1C(C)C(=O)NCCc1nc2ccccc2n1C,test_scaffolds
COC(=O)C(NC(=O)C(C)c1c(C)n[nH]c1C)c1ccccc1F,test_scaffolds
NC(=O)C1CCCCN1C(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
Cc1ncccc1C(=O)N1CCCC(C2(C)OCCO2)C1,test_scaffolds
Cc1cscc1C(=O)N1CCCC(C2(C)OCCO2)C1,test_scaffolds
COc1ccc(-n2ccc(C(=O)N3CCCCC3C(N)=O)n2)cc1,test_scaffolds
O=c1n(CCOc2ccccc2F)nc2cnccn12,test_scaffolds
CC(C)OCCCC(=O)N1CCCCC1C1CNC(=O)C1,test_scaffolds
Cc1n[nH]c(C)c1C(C)C(=O)Nc1ccc2[nH]c(C3CCC3)nc2c1,test_scaffolds
O=C(NCCCc1nnc2ccccn12)c1ccccc1-n1ccnn1,test_scaffolds
Cc1ccc(NC(=O)CN(C)C(=O)C(C)c2c(C)n[nH]c2C)nc1,test_scaffolds
CC(=O)c1ccc(F)cc1NC(=O)c1c(C)c(C)nn(C)c1=O,test_scaffolds
CC(C)(C)c1noc(C2(NC(=O)C3CCC(=O)N3)CCCCC2)n1,test_scaffolds
Cc1ccc(NC(=O)NCCc2ccccn2)nc1,test_scaffolds
Cc1ccc(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)nc1,test_scaffolds
Cc1ccc(NC(=O)NCC(O)c2ccsc2)nc1,test_scaffolds
Cc1ccc(NC(=O)NC2C3CCOC3C23CCCC3)nc1,test_scaffolds
Cc1ccc(NC(=O)N2CCN(CCOC(C)C)CC2)nc1,test_scaffolds
CC(CO)NC(=O)Nc1nc(Cc2ccccc2)cs1,test_scaffolds
CC(CO)N(C)C(=O)Nc1nc(Cc2ccccc2)cs1,test_scaffolds
CN(C)c1ccnc(NC(=O)NCCc2ccccn2)c1,test_scaffolds
Cn1cc(CNC(=O)Nc2nc(Cc3ccccc3)cs2)cn1,test_scaffolds
Cc1nc(-c2ccccc2)sc1NC(=O)NCc1cnn(C)c1,test_scaffolds
COCc1nsc(NC(=O)c2cccc3cc[nH]c23)n1,test_scaffolds
COC(=O)C1(CNCc2nc3c(s2)CCC3)CCOCC1,test_scaffolds
COC1CCC2OCCN(Cc3cn(C)nc3C3CCCCC3)C2C1,test_scaffolds
CCn1ccnc(NCC2(c3ccncc3)CCCCC2)c1=O,test_scaffolds
CN1CCc2ccc(C(=O)N(CCC(N)=O)c3ccc(F)cc3)cc21,test_scaffolds
CC(C)C(C)(C#N)NC(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
Cc1ccc2cccc(C(=O)NC(C)(CO)CO)c2n1,test_scaffolds
COc1cc(C(=O)N2c3ccccc3SC(C)C2C)on1,test_scaffolds
Cc1nc2ncc(C(=O)N3CC(C)CSc4ccccc43)cc2[nH]1,test_scaffolds
Cc1noc(C2COCCN2CC(=O)Nc2ccccc2)n1,test_scaffolds
CC(c1ccccc1)N(CC1CC1)C(=O)c1cnc2c(c1)nnn2C,test_scaffolds
COC(=O)C1(NCc2ccn(-c3ccc(F)cc3)n2)CCC1,test_scaffolds
CCc1nnc(CN2CCOc3nc(C)ccc32)n1C,test_scaffolds
CC(CNC(=O)NC1CCN(c2ccccc2)C1=O)c1nccs1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1C,test_scaffolds
Cn1ncc(N2CCOC(CCc3ccccc3)C2)c(Cl)c1=O,test_scaffolds
Cc1nnc(C(C)NC(Cc2ccccc2)c2cccs2)o1,test_scaffolds
Cc1nnc(CNC(Cc2ccccc2)c2cccs2)o1,test_scaffolds
CCc1cnccc1C(=O)N(C)c1cccnc1N1CCCC1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)Cn2c(C)c(C)sc2=O)cc1,test_scaffolds
COCc1noc(CNC(C)c2ccc(C)o2)n1,test_scaffolds
Cc1ccc(C(C)NCc2nc3cc(F)ccc3o2)o1,test_scaffolds
COC(C)c1noc(CNC(C)c2ccc(C)o2)n1,test_scaffolds
CC(NC(C(N)=O)c1ccc(F)cc1)C1CCCO1,test_scaffolds
CCc1nc(CC(=O)NC2CC3CC2C2CCCC32)cs1,test_scaffolds
Cc1c(C(C)NCc2nnc(C3CC3)o2)oc2ccccc12,test_scaffolds
CCC1CCC(NC(=O)CNC(=O)c2ccsc2)CC1,test_scaffolds
CCn1cc(Br)c(=O)c(NC(=O)C2CCCO2)c1,test_scaffolds
CN(C)c1cc(C(=O)N2CCC(n3cccn3)CC2)c2ccccc2n1,test_scaffolds
CCn1cc(Br)c(=O)c(NC(=O)C2CCOC2C)c1,test_scaffolds
CC1CCCN(C(=O)c2cnns2)c2ccccc21,test_scaffolds
O=C(c1cc[nH]n1)N1CCc2c(Br)ccc(F)c2C1,test_scaffolds
CCC1CC(C(=O)Nc2nc(C)nn2C)CCO1,test_scaffolds
COCc1noc(CNC(C)c2cc3cc(Cl)ccc3o2)n1,test_scaffolds
Cc1nc(CNC(C)c2nc(-c3cccc(F)c3)no2)no1,test_scaffolds
Cn1nnc2cc(C(=O)Nc3cc(C4CCCCCC4)[nH]n3)cnc21,test_scaffolds
COCc1noc(CNC(C)C2COc3ccccc32)n1,test_scaffolds
CCc1nnc(CNC(C)C2COc3ccccc32)o1,test_scaffolds
CN(CCO)C(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
O=C(NCCCO)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CC(CNC(=O)Nc1ccccc1N1CCOCC1)c1nccs1,test_scaffolds
CCN(CCO)C(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
O=C(Nc1ccc(OCc2cccnc2)cc1)c1ccc2[nH]cnc2n1,test_scaffolds
Cc1cc(C)c(C(=O)OCC2Cc3ccccc3O2)c(=O)[nH]1,test_scaffolds
Cc1csc(COC(=O)c2c(C)cc[nH]c2=O)n1,test_scaffolds
Cc1cc(C)c(C(=O)OCCc2c[nH]nc2C(F)(F)F)c(=O)[nH]1,test_scaffolds
CCc1cnccc1C(=O)OC(C)Cc1cccnc1,test_scaffolds
O=C(OCc1ccnc(-n2ccnc2)c1)c1ncccc1C(F)(F)F,test_scaffolds
Cc1cc(C)c(C(=O)OC2c3ccccc3OCC2C)c(=O)[nH]1,test_scaffolds
O=C(Nc1ccccc1-c1ccncc1)N1CCCCC1c1cn[nH]c1,test_scaffolds
CC1CCCN(C(=O)c2nccnc2N)c2ccccc21,test_scaffolds
CC1CCCN(C(=O)c2ccc(-n3cncn3)nc2)c2ccccc21,test_scaffolds
CCc1cccc(NC(=O)Nc2nccn(C)c2=O)c1,test_scaffolds
Cc1cnn(-c2ccc(C(N)=O)cc2NCc2cccnc2C)c1,test_scaffolds
COC(=O)c1cc(CN(C)C(C)c2cccnc2)c[nH]1,test_scaffolds
CN(Cc1ccccn1)Cc1cc(C(N)=O)cs1,test_scaffolds
Cc1cc(C)n2c(CNc3nnc(C(C)(C)C)o3)cnc2n1,test_scaffolds
COc1c(CNc2nnc(-c3cc(C)oc3C)o2)c(C)nn1C,test_scaffolds
c1csc(-c2nnc(NCc3ccccc3N3CCOCC3)o2)c1,test_scaffolds
Cn1nncc1CNc1ncc(Cc2ccccc2F)s1,test_scaffolds
Cn1cccc1CNc1nnc(C2COc3ccccc3O2)o1,test_scaffolds
COc1ccc(-c2nnc(NCc3ccc(C)o3)o2)cc1OC,test_scaffolds
O=C(NCc1cccnc1)Nc1ncn(C2CCCCC2)n1,test_scaffolds
Cc1ccc(-c2nc(CNC(=O)N3CCCC3C(C)(C)O)co2)cc1,test_scaffolds
Cn1ncnc1SCc1nc2ccccc2c(=O)n1C,test_scaffolds
CCc1nc(CC(=O)N2CCOC(C)(C)C2)cs1,test_scaffolds
CCC1CCCCC1NC(=O)CNC(=O)c1ccsc1,test_scaffolds
CCCn1c(C)nnc1CSc1ncnn1C,test_scaffolds
N#Cc1ncn(Cc2nc3cc(Br)ccc3[nH]2)n1,test_scaffolds
Cc1c(CNc2nnc(C(F)(F)F)s2)cnn1C,test_scaffolds
Cc1nnc(C(=O)N(CCCO)C2CCCc3ccccc32)s1,test_scaffolds
CCc1nc(CC(=O)Nc2cccc(-n3nc(C)cc3C)c2)cs1,test_scaffolds
OCCc1cnn(Cc2ccc(-n3cccn3)cc2)c1,test_scaffolds
Cc1ccc(Cl)c(OCC(O)Cn2cnc(C)cc2=O)c1,test_scaffolds
Cc1ccc(Cl)c(OCC(O)Cn2cnc(C)c(C)c2=O)c1,test_scaffolds
Cc1oc(-c2ccccc2)nc1CSc1ncnn1C,test_scaffolds
CC(O)CN(C)C(=O)c1ccccc1NCc1ccco1,test_scaffolds
Cn1ncnc1SCC(=O)N1CCc2ccccc2C1,test_scaffolds
COC(=O)c1ccc(CSc2ncnn2C)s1,test_scaffolds
Cc1nc(NC(=O)c2n[nH]c3ccccc23)n(C)n1,test_scaffolds
Cn1ncnc1SCc1nnc(-c2ccccc2Cl)o1,test_scaffolds
CC(C)c1nnc(CNC(=O)c2cccn2C(C)C)n1C,test_scaffolds
C=CCOC1CCN(S(=O)(=O)c2ccc(N)cc2)C1,test_scaffolds
COCCC(C)(C)C(=O)N1CCC(c2nc(C(F)(F)F)c[nH]2)CC1,test_scaffolds
CCCn1nc(C)c(CNc2nnc(C(F)F)s2)c1C,test_scaffolds
Cn1cc(CNc2nnc(C(F)F)s2)c(C(C)(C)C)n1,test_scaffolds
Cc1ccncc1NCc1cn(C)nc1-c1ccccc1,test_scaffolds
Cc1nn(C)c(C)c1CC(=O)Nc1c(C)noc1-c1ccccc1,test_scaffolds
CC(C)Cc1nc(COc2cccc(F)c2C(N)=O)no1,test_scaffolds
CCc1nc(COc2cccc(F)c2C(N)=O)no1,test_scaffolds
CC(C)OC(=O)c1ccn(Cc2cnn(C)c2C(F)(F)F)c(=O)c1,test_scaffolds
CC(C)OC(=O)c1ccn(Cc2nc3ccccc3o2)c(=O)c1,test_scaffolds
CN(CC(F)(F)F)C(=O)c1[nH]nc2c1CCCC2,test_scaffolds
CC(C)OC(=O)c1ccn(Cc2ncoc2C(C)C)c(=O)c1,test_scaffolds
Cc1cc2c(=O)[nH]c(CCC3CCCCO3)nc2s1,test_scaffolds
O=c1[nH]c(CCC2CCCCO2)nc2cc(F)ccc12,test_scaffolds
O=C(Nc1cc(C2CCOCC2)[nH]n1)c1scnc1C1CCCC1,test_scaffolds
CCc1n[nH]c(NC(=O)c2cc(C(=O)OC)co2)c1Br,test_scaffolds
O=C(NCc1nc[nH]n1)C1(Cc2nc3ccccc3[nH]2)CCCC1,test_scaffolds
O=C(CNC(=O)c1ccsc1)Nc1ccc(N2CCCCC2)cn1,test_scaffolds
Cc1nccc(N2CCN(C(=O)NCc3ccnn3C)CC2)n1,test_scaffolds
Cc1nccc(N2CCN(C(=O)NCCc3ccncc3C)CC2)n1,test_scaffolds
CC(C)(C)CC(NC(=O)N1CCC2(C1)OCCO2)C(F)(F)F,test_scaffolds
CC(=O)c1ccc(C(=O)NCC(O)Cc2ccc(F)cc2F)cc1,test_scaffolds
O=C(NCC(O)Cc1ccc(F)cc1F)c1ccco1,test_scaffolds
CCn1c(C)cc(C(=O)Nc2n[nH]c(C3CCC3)n2)c1C,test_scaffolds
Cc1nc(C(=O)OCC2CCC(C)O2)c(-c2ccccc2)o1,test_scaffolds
O=C(CC1CCC1)Nc1cncnc1N1CCCC1,test_scaffolds
CC(=O)Nc1ccc(O)c(C(=O)NCC2(c3ccc(F)cc3)CC2)c1,test_scaffolds
CCN(Cc1ccccc1NC1C2CCOC2C12CCC2)C(C)=O,test_scaffolds
NC(=O)CCOc1ccccc1NC1C2CCOC2C12CCC2,test_scaffolds
CC1CN(Cc2cc(C#N)cs2)C(C)(C)CO1,test_scaffolds
COCCOc1ccccc1NC1C2CCOC2C12CCC2,test_scaffolds
CSc1cccc(N(C)Cc2ccc(CO)o2)c1,test_scaffolds
Cc1cn2c(CN3CCN(Cc4ccncc4)CC3)c(C)nc2s1,test_scaffolds
N#Cc1csc(CN2CCN(Cc3ccncc3)CC2)c1,test_scaffolds
CCn1nccc1CN1CCN(CC(F)(F)F)CC1(C)C,test_scaffolds
COc1ccc(C(N)=O)cc1NC1C2CCOC2C12CCC2,test_scaffolds
O=C(Cc1cccnc1)Nc1cnn(-c2ccccc2)c1C(F)(F)F,test_scaffolds
CC(=O)c1c(C)nc(C)nc1SCc1ccnc(N(C)C)c1,test_scaffolds
CCOc1cc(C(=O)Nc2c(CC)noc2C)cc(Cl)c1O,test_scaffolds
CC(Nc1cnn(C(C)(C)C)c1)C(=O)NCc1cccs1,test_scaffolds
CC(Nc1cnn(C)c1)C(=O)NCc1cccs1,test_scaffolds
COc1cccc(CNC(=O)C(C)Nc2cnn(C)c2)c1,test_scaffolds
CC(Nc1cnn(C(C)(C)C)c1)C(=O)NCc1ccccc1F,test_scaffolds
CCCn1cc(NC2CCN(c3cnn(C)c3)C2=O)cn1,test_scaffolds
CCn1cc(NC(C)C(=O)N(C)Cc2c(F)cccc2Cl)cn1,test_scaffolds
CCn1cc(NC(C)c2nc(-c3cccs3)no2)cn1,test_scaffolds
CC(Nc1cnn(C)c1)C(=O)NCCC1=CCCCC1,test_scaffolds
CCn1cc(NC(C)C(=O)NCc2ccccc2F)cn1,test_scaffolds
O=C(NCCOCC1CCCO1)NC1Cc2ccccc2C1,test_scaffolds
CCC(NC(=O)NC1Cc2ccccc2C1)c1c(C)nn(C)c1C,test_scaffolds
Cc1ccc(CNC(=O)NC2CS(=O)(=O)c3ccccc32)s1,test_scaffolds
O=C(Nc1cnn(CC2CCCO2)c1)NC1Cc2ccccc2C1,test_scaffolds
Cn1cnn(-c2ccc(NC(=O)NC3Cc4ccccc4C3)cc2)c1=O,test_scaffolds
O=C1CCCc2nc(CCN3CCOC3=O)sc21,test_scaffolds
COc1cc(CNc2nccc(C)c2Cl)ccn1,test_scaffolds
Cc1ccc(NC(=O)Cc2nc3c(s2)C(=O)CCC3)cc1,test_scaffolds
c1cc(-c2ccnn2CCc2ccc3c(c2)CCO3)ccn1,test_scaffolds
NC(=O)Cc1ccccc1OCCc1ccc2c(c1)CCO2,test_scaffolds
Cc1noc(C)c1C(C)CC(=O)NC(C)(CO)C1CCCCC1,test_scaffolds
CCC(NC(=O)c1ccccc1)c1nc(Cn2cncn2)no1,test_scaffolds
CC(C)Oc1cccc(-c2nc(C(C)(C)NS(C)(=O)=O)no2)n1,test_scaffolds
Nc1ncncc1C(=O)NCCc1c[nH]c2ccc(F)cc12,test_scaffolds
CN(C(=O)C1CCC(F)(F)CC1)c1nc2ccccc2n1C,test_scaffolds
CN(C(=O)CC1C=CCC1)c1nc2ccccc2n1C,test_scaffolds
CN(C(=O)c1ccn(C)c(=O)c1)c1nc2ccccc2n1C,test_scaffolds
CCN(Cc1ccoc1)C(=O)c1cc(Cl)c(O)c(OC)c1,test_scaffolds
Cc1noc(C)c1CNC(=O)NC(C1CCCC1)C(F)(F)F,test_scaffolds
O=c1c(F)cn(C2CCCO2)c(=O)n1CC(O)C(F)(F)F,test_scaffolds
COc1cccc(C(C)N2CCN(CC(O)C(F)(F)F)CC2)c1,test_scaffolds
CCC(Oc1ccc(NC(=O)C2CCCCC2)cc1)C(N)=O,test_scaffolds
Cn1cc(Cl)cc1C(=O)N1CC(Oc2ccc(C#N)cc2)C1,test_scaffolds
CN(C(=O)Cc1cccc(O)c1)c1nc2ccccc2n1C,test_scaffolds
OC(CN1CCN(Cc2nc3ccccc3s2)CC1)C(F)(F)F,test_scaffolds
COCCCn1ccc(NC2Cc3ccccc3C2)n1,test_scaffolds
COc1cccc(-c2cc(NC(=O)N3CCC(C)CC3)n(C)n2)c1,test_scaffolds
Cc1ccc(-c2n[nH]cc2CNc2nnc(-c3ccncc3)o2)cc1,test_scaffolds
CNC(=O)c1ccc(CNC(=O)Cc2c(Cl)cccc2OC)cc1,test_scaffolds
COc1cccc(Cl)c1CC(=O)N(C)Cc1nc(C)cs1,test_scaffolds
O=C(Nc1cnc(-c2ccccc2)nc1)NC1CCOC(C2CC2)C1,test_scaffolds
CC(C)(C)n1ncn(Cc2nc(C(F)(F)F)cs2)c1=O,test_scaffolds
COc1cccc(Cl)c1CC(=O)NCC(C)(C)N1CCOCC1,test_scaffolds
CC(c1ccsc1)N1CCN(C(=O)NCCC(=O)N(C)C)CC1,test_scaffolds
CC(c1ccsc1)N1CCN(C(=O)NC2CCN(C)C2=O)CC1,test_scaffolds
Cc1nscc1C(=O)N1CCN(C(C)c2ccsc2)CC1,test_scaffolds
CC(C)OCCNC(=O)N1CCN(C(C)c2ccsc2)CC1,test_scaffolds
CC(c1ccsc1)N1CCN(C(=O)NCCCn2ccnn2)CC1,test_scaffolds
CC(c1ccsc1)N1CCN(C(=O)C2CC=CC2)CC1,test_scaffolds
Cc1ccn(-c2ccccc2NC(=O)NC2CCOC(C3CC3)C2)n1,test_scaffolds
COc1ccc(C)nc1NC(=O)N(C)Cc1cc(Cl)cn1C,test_scaffolds
COc1ccc(C)nc1NC(=O)NCc1nc(C2CC2)cs1,test_scaffolds
Cc1cccc(NC(=O)NCCC(=O)N2CCCCCC2)n1,test_scaffolds
Cc1cccc(NC(=O)N2CCC(Oc3cccc(C#N)c3)CC2)n1,test_scaffolds
Cc1cc(C)nc(NC(=O)NC(C)c2nnc3ccccn23)c1,test_scaffolds
Cc1cc(C)nc(NC(=O)NCC(=O)Nc2cccc(F)c2)c1,test_scaffolds
Cc1cc(C)nc(NC(=O)NCCc2sc(C)nc2C)c1,test_scaffolds
Cc1cc(C)nc(NC(=O)N2CCN(Cc3ccon3)CC2)c1,test_scaffolds
COc1ccc(C)nc1NC(=O)Nc1c(C)n[nH]c1C,test_scaffolds
CCn1cc(NC(=O)Nc2nc(C)ccc2OC)cn1,test_scaffolds
COc1ccc(C)nc1NC(=O)Nc1cnn(C(C)(C)C)c1,test_scaffolds
Cc1cccc(NC(=O)NCc2cccc(N3CCCC3=O)c2)n1,test_scaffolds
Cc1cc(C)nc(NC(=O)N(Cc2ccncc2)C2CC2)c1,test_scaffolds
Cc1cccc(NC(=O)N2CCC(OCCC(C)C)C2)n1,test_scaffolds
Cc1cc(C)nc(NC(=O)NC2CC(=O)N(C(C)(C)C)C2)c1,test_scaffolds
Cn1cc(NC(=O)Nc2cccc(OCC(F)F)n2)cn1,test_scaffolds
O=C(Nc1cnn(-c2ccccn2)c1)NC1CCOC(C2CC2)C1,test_scaffolds
COc1cccc(Cl)c1CC(=O)N(C)C1CCCc2c1cnn2C,test_scaffolds
Cc1cnc(C(=O)NCC(C)(O)c2ccccc2Cl)cn1,test_scaffolds
CC(O)(CNC(=O)CCC1CCOC1)c1ccccc1Cl,test_scaffolds
Cn1cn[nH]c1=NC(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
CS(=O)c1ccc(CN2CCOc3ccccc32)cc1,test_scaffolds
CC(c1ccsc1)N1CCN(C(=O)CNC(=O)C(C)(C)C)CC1,test_scaffolds
C#CCCCCC(=O)N1CCN(C(C)c2ccsc2)CC1,test_scaffolds
COc1cccc(Cl)c1CC(=O)NC(c1nccc(C)n1)C1CC1,test_scaffolds
COc1cccc(Cl)c1CC(=O)NC1CCCC1(C)CO,test_scaffolds
O=C(NCCc1nc(-c2ccccc2)n[nH]1)C1CC1C1CC1,test_scaffolds
Cn1cccc1C1COCCN1C(=O)c1ccn(C2CCCC2)n1,test_scaffolds
Cn1cn[nH]c1=NC(=O)CCC(=O)c1ccc(F)cc1,test_scaffolds
Cn1cccc1C1COCCN1C(=O)c1ccc(-n2ccnc2)nc1,test_scaffolds
Cc1cc(C)n(CC(=O)N2CCOCC2c2cccn2C)n1,test_scaffolds
COc1ccsc1C(=O)N1CCOCC1c1cccn1C,test_scaffolds
CC(=O)c1csc(C(=O)N2CCOCC2c2cccn2C)c1,test_scaffolds
Cc1ccsc1C(=O)N1CCOCC1c1cccn1C,test_scaffolds
Cc1cccc(S(=O)(=O)CCCSc2nncs2)c1,test_scaffolds
Cc1ccc(C(=O)N2CCOCC2c2cccn2C)s1,test_scaffolds
CCC(=O)N1CCN(c2ccnc(Cc3ccccc3)n2)CC1,test_scaffolds
CCN(C(C)c1cc2ccccc2o1)S(=O)(=O)CC1(C#N)CC1,test_scaffolds
Cc1nc(NC(=O)NCCc2ccccn2)ccc1Br,test_scaffolds
FC(F)(F)C1CCC(Nc2cnn(CCN3CCOCC3)c2)CC1,test_scaffolds
N#Cc1ncn(CC(=O)c2c[nH]c3ccccc23)c1C#N,test_scaffolds
N#Cc1ncn(CC(=O)c2cnc(N3CCCCC3)s2)c1C#N,test_scaffolds
N#Cc1ncn(CC(=O)c2ccc3c(c2)CCC(=O)N3)c1C#N,test_scaffolds
COc1cccc(C2CC2C(=O)Nc2cnccn2)c1,test_scaffolds
O=C(Nc1cnccn1)C1CC1c1ccc(F)c(F)c1,test_scaffolds
CC(C)CCn1cc(C(=O)Nc2cnccn2)nn1,test_scaffolds
COc1ccc(CC(C)C(=O)Nc2cnccn2)cc1,test_scaffolds
Cc1cc(C)cc(CCC(=O)Nc2cnccn2)c1,test_scaffolds
O=C(Nc1cnccn1)c1ccc(C(=O)NC2CC2)cc1,test_scaffolds
O=C(Nc1cnccn1)c1cc2cc(F)ccc2o1,test_scaffolds
O=C(CCc1ccc2[nH]ccc2c1)Nc1cnccn1,test_scaffolds
O=C(Nc1cnccn1)c1cccc(-n2ccnn2)c1,test_scaffolds
Cc1nc(-c2ccccc2)oc1C(=O)Nc1cnccn1,test_scaffolds
N#Cc1ncn(Cc2noc(C3CCCCC3)n2)c1C#N,test_scaffolds
N#Cc1ncn(CC(=O)NC(c2ccccc2)C2CCCC2)c1C#N,test_scaffolds
O=C(CCc1cccc(F)c1F)Nc1cnccn1,test_scaffolds
CC(C(=O)Nc1cnccn1)c1cc2ccccc2o1,test_scaffolds
C#CCN1CCC(C(=O)NCC2CCCc3cc(OC)ccc32)CC1,test_scaffolds
O=S(=O)(c1c(F)cccc1Cl)N1CCC(O)(C(F)(F)F)C1,test_scaffolds
CC(C)n1cccc1C(=O)NC(C(N)=O)c1ccc(F)cc1,test_scaffolds
CCN1CC(COC(=O)c2c[nH]nc2-c2ccc(F)cc2)CC1=O,test_scaffolds
CCCn1cnnc1COC(=O)c1c[nH]nc1-c1c(F)cccc1F,test_scaffolds
Cc1nnnn1C(Cc1cccc(F)c1)C(=O)NCC(C)O,test_scaffolds
Cc1nnnn1C(Cc1ccc(F)cc1)C(=O)NC(C)CO,test_scaffolds
Cc1nnnn1C(Cc1cccc(F)c1)C(=O)NC(C)CO,test_scaffolds
CSc1ccc(C(=O)Nc2ccccc2-n2cccn2)cc1,test_scaffolds
CN1CCN(C(=O)C2CCCN2C(=O)CN2CCCCC2=O)CC1,test_scaffolds
Cc1cc(C)n(-c2cccc(NC(=O)CN3CCCCC3=O)c2)n1,test_scaffolds
Cc1ccc(F)cc1C(=O)N1CCCc2c(C(N)=O)cccc21,test_scaffolds
CSc1ccc(C(=O)N2CCCc3c(C(N)=O)cccc32)cc1,test_scaffolds
COc1ccc(C(=O)N2CCCc3c(C(N)=O)cccc32)c(F)c1,test_scaffolds
COC(=O)CN(C(=O)c1cc(C)nc2cc(F)ccc12)C(C)C,test_scaffolds
COC(=O)CN(C(=O)Cc1csc(-c2ccc(C)o2)n1)C(C)C,test_scaffolds
COC(=O)CN(C(=O)c1ccc2cc(OC)ccc2n1)C(C)C,test_scaffolds
COC(=O)CN(C(=O)c1cc2cc(C)ccc2nc1C)C(C)C,test_scaffolds
COC(=O)CN(C(=O)c1ccnc2ccccc12)C(C)C,test_scaffolds
COC(=O)CN(C(=O)C1CCN(C(=O)c2ccco2)CC1)C(C)C,test_scaffolds
COC(=O)CN(C(=O)c1csc(-c2ccc(C)o2)n1)C(C)C,test_scaffolds
COC(=O)CN(C(=O)c1sc(-c2ccc(C)o2)nc1C)C(C)C,test_scaffolds
COC(=O)CN(C(=O)Cc1c(C)nc2ccccc2c1C)C(C)C,test_scaffolds
COCCOc1ccc(CNC(=O)C2CC2(Cl)Cl)cc1,test_scaffolds
Cc1noc(CCC(=O)Nc2ccc(-n3nccn3)cc2)n1,test_scaffolds
CC(C)CN(CC(F)(F)F)C(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
COc1cc(C)c(C(C)NC(=O)CN2CCCCC2=O)cc1OC,test_scaffolds
COc1cc(C)c(C(C)NC(=O)C2CC2(Cl)Cl)cc1OC,test_scaffolds
CC(=O)c1cc(C(=O)NCc2ccc(F)cc2C(F)(F)F)n(C)c1,test_scaffolds
O=C(CN1CCCCC1=O)NCc1ccc(F)cc1C(F)(F)F,test_scaffolds
COc1ccccc1CNc1c(C#N)cnc2ccccc12,test_scaffolds
COc1ccc(CNc2c(C#N)cnc3ccccc23)cc1,test_scaffolds
COc1cc2c(cc1OC)CN(c1c(C#N)cnc3ccccc13)CC2,test_scaffolds
COc1ccc(CNc2c(C#N)cnc3ccccc23)cc1OC,test_scaffolds
FC(F)(F)COc1ccc(NCc2c[nH]nc2-c2ccccc2)cn1,test_scaffolds
COCc1ccccc1NCc1cnn(Cc2ccccc2)c1,test_scaffolds
FC(F)(F)COc1ccc(NCc2ccc(-n3cccn3)cc2)cn1,test_scaffolds
Cc1nc2sccn2c1C(=O)N1CC(c2ccccn2)C1,test_scaffolds
O=C(NCCNC(=O)C1CCCCO1)c1cccnc1,test_scaffolds
CC(=O)NC1CCCN(C(=O)NCCCn2nc(C)cc2C)C1,test_scaffolds
Cc1cc(C)n(CCCNC(=O)N2CCCC(CO)C2)n1,test_scaffolds
CC(C)(CNC(=O)N(CC1CCOC1)C1CC1)N1CCOCC1,test_scaffolds
FC(F)(F)COc1ccc(NCc2ccc3c(c2)CCO3)cn1,test_scaffolds
NC(=O)c1cccc(NC(=O)NC(CO)Cc2ccccc2)c1,test_scaffolds
COCCn1cc(NC(=O)Nc2cccc(C(N)=O)c2)cn1,test_scaffolds
O=C(Nc1ccncc1)NC1C2CC3CC(C2)CC1C3,test_scaffolds
CC(=O)c1cc(C(=O)NCCC(=O)NC2CCCCC2)[nH]n1,test_scaffolds
O=C(c1cc2ncccn2n1)N(CCC1=CCCCC1)CC1CC1,test_scaffolds
CCCCN(Cc1ccsc1)C(=O)Nc1cccn2nc(C)nc12,test_scaffolds
Fc1cccc(-n2cc(CN3CC(c4nc5ccccc5[nH]4)C3)cn2)c1,test_scaffolds
CCCN(C(=O)Nc1cccc(N(C)C(C)=O)c1)C1CCCCC1O,test_scaffolds
Cc1nc2ncccn2c1C(=O)N1CCN(S(C)(=O)=O)CC1,test_scaffolds
O=C(c1ccc(-c2cccc3cnccc23)nc1)N1CCCC1,test_scaffolds
CCSc1ncc(CN2CCC(n3nc(C)cc3C)C2)cn1,test_scaffolds
O=C(NCCO)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
O=C(NCCO)c1cc2ccccc2n1Cc1ccccc1F,test_scaffolds
O=C(NCCO)c1cc2ccccc2n1Cc1ccccc1,test_scaffolds
CN(CCNC(=O)CN1CCCS1(=O)=O)c1ccccc1,test_scaffolds
Cc1ccc(CCCC(=O)Nc2ncc(C(N)=O)s2)cc1,test_scaffolds
NC(=O)c1cnc(NC(=O)CCCc2ccc(Cl)cc2)s1,test_scaffolds
Cc1cc(C)c(NC(=O)COC2CCCC2)c(C)n1,test_scaffolds
O=C(NCCCC1CCCC1)c1ccccc1-n1cccn1,test_scaffolds
CC(C)CCN(C(=O)C1(C)CC1(Cl)Cl)C1CC1,test_scaffolds
CC(c1ccco1)N(C)C(=O)c1ccc(Oc2ccccc2)nc1,test_scaffolds
O=C(NCCCO)c1cc2ccccc2n1Cc1ccccc1F,test_scaffolds
O=C(NCCCO)c1cc2ccccc2n1Cc1ccccc1,test_scaffolds
O=C(NCCCO)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
CCN(CCO)C(=O)c1cc2ccccc2n1Cc1ccccc1F,test_scaffolds
CCN(CCO)C(=O)c1cc2ccccc2n1Cc1ccccc1,test_scaffolds
CCN(CCO)C(=O)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
CC(O)CNC(=O)c1cc2ccccc2n1Cc1ccccc1F,test_scaffolds
CC(O)CNC(=O)c1cc2ccccc2n1Cc1ccccc1,test_scaffolds
CC(O)CNC(=O)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
CC(CO)NC(=O)c1cc2ccccc2n1Cc1ccccc1F,test_scaffolds
CC(CO)NC(=O)c1cc2ccccc2n1Cc1ccccc1,test_scaffolds
CC(CO)NC(=O)c1nn(-c2ccccc2)c2c1CCCCC2,test_scaffolds
O=C(NCCNC(=O)c1ccccc1-n1cccn1)c1cccnc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)C2CC2(Cl)Cl)cc1,test_scaffolds
CCNC(=O)c1ccc(CNC(=O)CN2CCCCC2=O)cc1,test_scaffolds
CCCC(=O)Nc1ccc(CNC(=O)C2CC2(Cl)Cl)cc1,test_scaffolds
CCC(CC)C(=O)N1CCC(CC(=O)N2CCCC2)CC1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3ncccc3c2)c2cnn(C(C)C)c2n1,test_scaffolds
CCCC(=O)Nc1cccc(CNC(=O)C2CC2(Cl)Cl)c1,test_scaffolds
COCc1ccc(C(=O)NC2CC(C)(C)Cc3oc(C)cc32)o1,test_scaffolds
COCc1ccc(C(=O)OC2CCCCC2OC)o1,test_scaffolds
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)C1CC1(Cl)Cl,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)N2CCCc3ccccc32)[nH]n1,test_scaffolds
Cc1ccc(NC(=O)c2cc(-c3c(C)nn(C)c3C)n[nH]2)c(Cl)c1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccc(F)cc2F)[nH]n1,test_scaffolds
COC(=O)C1CCN(C(=O)c2cc(C)n(-c3nccs3)c2C)CC1,test_scaffolds
CCOc1ccc(NC(=O)c2cc(-c3cccs3)n[nH]2)cc1OC,test_scaffolds
Cc1ccc(NC(=O)CCc2ccncc2)cc1S(=O)(=O)N(C)C,test_scaffolds
O=C(NCc1cn2c(n1)SCC2)c1ccn2nnnc2c1,test_scaffolds
CN(CCCC1CCCO1)C(=O)Nc1cc(-n2cnnn2)ccc1F,test_scaffolds
CCn1cc(CN(CCOC)C(=O)c2ccc3oc(C)cc3c2)cn1,test_scaffolds
CN(Cc1ccc2nonc2c1)C(=O)C1CCCCO1,test_scaffolds
CC(C)Oc1cc(-c2cccc3c2OCC3)nc(N)n1,test_scaffolds
COCCN(Cc1ccc(C)s1)C(=O)c1cnc2c(c1)CCCC2,test_scaffolds
CC(C)c1ccc(C(=O)N2CCCCCC2c2ccco2)c(=O)[nH]1,test_scaffolds
O=C(NCc1coc(-c2cccs2)n1)NC(CO)c1ccccc1,test_scaffolds
Cc1cc(CNC(=O)NC(CO)c2ccccc2)ccc1F,test_scaffolds
Cc1cc(CNC(=O)N(CCO)Cc2ccccc2)ccc1F,test_scaffolds
O=C(NCC1CC1)N1CCN(C(=O)C2CCCC2)CC1,test_scaffolds
CC(C)C(CNC(=O)N(CC1CCOC1)C1CC1)N1CCOCC1,test_scaffolds
COC(=O)c1ccc(F)c(NC(=O)NC(CO)Cc2ccccc2)c1,test_scaffolds
COC(=O)c1cccc(NC(=O)NC(CO)Cc2ccccc2)c1C,test_scaffolds
NC(=O)c1ccc(NC(=O)NC(CO)Cc2ccccc2)cc1Cl,test_scaffolds
COc1cc(F)ccc1NC(=O)NC(CO)Cc1ccccc1,test_scaffolds
CSc1ccccc1NC(=O)NC(CO)Cc1ccccc1,test_scaffolds
CCOc1cc(-c2ccccc2)sc1C(=O)NCCO,test_scaffolds
O=C(NCCO)c1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
CC(C)N(C)C(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
CCOc1cc(-c2ccccc2)sc1C(=O)NCCCO,test_scaffolds
O=C(NCCCO)c1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
CCOc1cc(-c2ccccc2)sc1C(=O)N(CC)CCO,test_scaffolds
CCOc1cc(-c2ccccc2)sc1C(=O)NCC(C)O,test_scaffolds
CC(O)CNC(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
CCOc1cc(-c2ccccc2)sc1C(=O)NC(C)CO,test_scaffolds
CC(CO)NC(=O)c1cccc(NC(=O)C2Cc3ccccc3O2)c1,test_scaffolds
O=C(CN1CCCCC1=O)NC(c1ccccc1)C(F)(F)F,test_scaffolds
CCc1c(C(=O)NCc2ccc(C)s2)cnn1Cc1ccccc1,test_scaffolds
COCc1ccc(C(=O)NC(C)c2ccc3c(c2)CCC(=O)N3)o1,test_scaffolds
CC(NC(=O)CN1CCCCC1=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
O=C1CC(C(=O)NCCc2ccc3c(c2)OCO3)C2(CCCC2)O1,test_scaffolds
C=CCOc1cccc(NC(=O)N2CCCCCC2CO)c1,test_scaffolds
COc1ccc(C(=O)NC2CC2)cc1NC(=O)N1CCOCC(O)C1,test_scaffolds
O=C(c1cc(-c2ccccn2)n[nH]1)N1CC=C(c2ccc(F)cc2)CC1,test_scaffolds
O=C(c1c[nH]nc1C1CCCCC1)N(CCO)Cc1ccccc1F,test_scaffolds
O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cc(Cl)ccn1,test_scaffolds
COCc1ccc(C(=O)Oc2cccc(NC(=O)C3CC3)c2)o1,test_scaffolds
CCCOc1ccc(CNC(=O)CN2CCCCC2=O)cc1,test_scaffolds
CC(CNC(=O)N(CC1CCOC1)C1CC1)N1CCOCC1,test_scaffolds
O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)Nc1cn[nH]c1,test_scaffolds
COCCOc1cccc(CNC(=O)C2CC2(Cl)Cl)c1,test_scaffolds
CC(=O)NC1CCCN(C(=O)C2CC2(Cl)Cl)C1,test_scaffolds
COCc1ccc(C(=O)N2CCCC(NC(C)=O)C2)o1,test_scaffolds
COc1ccc(OC)c(CC(=O)N2CCOC3CCCCC32)c1,test_scaffolds
O=C(Nc1ccc(OCC2CCCO2)cc1)C1CC1(Cl)Cl,test_scaffolds
Cc1cccc(NC(=O)Cn2c(C)csc2=O)c1C(N)=O,test_scaffolds
O=C(Cn1cccnc1=O)N1CCCCC1c1cccnc1,test_scaffolds
OCC1(c2nc(C3CCOCC3)nn2-c2cccc3c2CCC3)CC1,test_scaffolds
CN(CCn1cccn1)C(=O)c1c[nH]nc1C1CCCCC1,test_scaffolds
Cc1cc(C)nc(CN(C)C(=O)c2cnc(-c3cccnc3)nc2)c1,test_scaffolds
CCN(CC1CCCO1)C(=O)CCCc1cn[nH]c1,test_scaffolds
Cc1cccc(-c2cncc(C(=O)N3CCCC3)n2)c1,test_scaffolds
O=C(c1cccc(-c2ccc(O)cc2)c1)N1CC(c2ccccn2)C1,test_scaffolds
COc1ccc(CN(C)Cc2nc(C)cs2)cc1Cn1cncn1,test_scaffolds
CC1(C)CC1C(=O)NCc1ccc(F)c(C(F)(F)F)c1,test_scaffolds
CCOCC1CCCN1C(=O)c1ccc(-n2ccnc2)cc1,test_scaffolds
COCC(C)C1CCN(C(=O)c2ncoc2C)CC1,test_scaffolds
COCc1ccc(C(=O)Nc2cccc(OCc3cccnc3)c2)o1,test_scaffolds
COCc1ccc(C(=O)NC(C)c2oc3ccccc3c2C)o1,test_scaffolds
COc1cc(OC)c(CNC(=O)C2CC2(Cl)Cl)c(OC)c1,test_scaffolds
CN(Cc1cc(Cl)cc(Cl)c1)C(=O)CN1CCCCC1=O,test_scaffolds
COCc1ccc(C(=O)Nc2ccn(Cc3ccccc3)n2)o1,test_scaffolds
CCNC(=O)C1CCN(C(=O)NCCC2CCCC2)CC1,test_scaffolds
CS(=O)(=O)N1CCCN(C(=O)NC2CCCc3occc32)CC1,test_scaffolds
O=C(NC1CCCc2occc21)N1CCOC(c2ccccc2)C1,test_scaffolds
Cn1cnnc1CNC(=O)Nc1ccc2oc(C(C)(C)C)nc2c1,test_scaffolds
O=C(Nc1ccc(-c2cnco2)cc1)c1ccoc1,test_scaffolds
O=C(Nc1ccc(-c2cnco2)cc1)c1ccc2ccccc2n1,test_scaffolds
O=S(=O)(NCc1ccn(-c2ccccc2)n1)N1CCOCC1,test_scaffolds
Cn1cc(CCCSc2nnc(N3CCCC3)n2C2CC2)cn1,test_scaffolds
O=C(CCc1ccncc1)N1CCN(CC=Cc2ccccc2)CC1,test_scaffolds
c1ccc2c(c1)Cc1c(ncnc1NCC1COCCO1)CO2,test_scaffolds
CCOCC1CCCN1C(=O)c1cnc(-c2cccnc2)nc1C,test_scaffolds
O=C(c1ccn2nnnc2c1)N1CCN(c2ncccn2)CC1,test_scaffolds
Cc1ccnc(C(NC(=O)c2cn3ccccc3n2)C2CC2)c1,test_scaffolds
CCc1cc(CN2CCN(Cc3ccc(F)cc3)C(=O)C2)[nH]n1,test_scaffolds
OC1CCN(c2ccnc(C=Cc3ccc(C(F)(F)F)cc3)n2)CC1,test_scaffolds
Cc1cccc(CNC(=O)Nc2ccc(CN3CCCC3=O)cc2)n1,test_scaffolds
COCCn1cc(NC(=O)N2CCN(c3cccc(O)c3)CC2)cn1,test_scaffolds
COc1cccc(CNc2c(C#N)cnc3ccccc23)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCC2(CC1)CCC(F)(F)CN2,test_scaffolds
Cc1cccc(CN2CCN(c3nnc(C(F)(F)F)s3)CC2)n1,test_scaffolds
CC(CN(Cc1ccncc1)C1CC1)c1ccccc1,test_scaffolds
CN(CCNC(=O)c1ccc2cccc(F)c2n1)S(C)(=O)=O,test_scaffolds
Cc1ccc(C)c(CNC(=O)C(c2cccnc2)N2CCOCC2)c1,test_scaffolds
O=C(c1cn[nH]n1)N(Cc1ccccn1)C1CCCCC1,test_scaffolds
Cn1cnnc1SCCNC(=O)Nc1ccc2c(c1)nnn2C,test_scaffolds
Cc1ccc(C(CCO)NC(=O)c2cc(=O)nc3sccn23)cc1,test_scaffolds
Cc1cc(-c2c[nH]nc2C)nc(N2CCCCC2)n1,test_scaffolds
O=C1COc2cc(NC(=O)NC34CC5CC(CC(C5)C3)C4)ccc2N1,test_scaffolds
Cn1cc(CCNC(=O)Nc2ccc3c(c2)OCC(=O)N3)cn1,test_scaffolds
Cc1occc1C(=O)NCC(=O)Nc1ccc2ccccc2c1,test_scaffolds
CC(NC(=O)c1ccoc1)C(=O)Nc1ccc2ccccc2c1,test_scaffolds
CN(Cc1cccnc1)C(=O)c1cc(C(C)(C)C)nn1C,test_scaffolds
O=C(COc1ccc(Cl)c2cccnc12)NCCO,test_scaffolds
COc1cc(-c2ccccc2)sc1C(=O)NCCO,test_scaffolds
O=C(NCCO)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2,test_scaffolds
Cc1cc(C(=O)NCCO)c2ccc(Br)cc2n1,test_scaffolds
Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1,test_scaffolds
CNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)c2ncccc12,test_scaffolds
CCOCc1ccccc1CNc1c(C#N)cnc2ccccc12,test_scaffolds
COCc1ccccc1CNc1c(C#N)cnc2ccccc12,test_scaffolds
O=C(Nc1ccc(-c2cnco2)cc1)c1n[nH]c(=O)c2ccccc12,test_scaffolds
Cc1ccc(C(=O)NCCn2c(C)nc3ccccc32)c(O)c1C,test_scaffolds
COc1cc(F)ccc1NCc1cnn(Cc2ccccc2)c1,test_scaffolds
CC(=O)Nc1cc(NCc2c[nH]nc2-c2ccc(C)cc2)ccc1C,test_scaffolds
N#CC(C(=O)CCn1ccccc1=O)c1nc2ccccc2s1,test_scaffolds
N#CC(C(=O)C1CC1(Cl)Cl)c1ccc(C(F)(F)F)cn1,test_scaffolds
Cc1cc(C(=O)Oc2cccc(N3CCCC3=O)c2)nn1C(C)(C)C,test_scaffolds
Cc1nn(C)c(C)c1CN(C(=O)c1cn2cccc(C)c2n1)C1CC1,test_scaffolds
CCCCN(Cc1ccco1)C(=O)c1[nH]nc(CC)c1C,test_scaffolds
Cc1ccc(CN(Cc2ccncc2)C(=O)c2cncnc2C)s1,test_scaffolds
CCc1cc(C(=O)N2CCC(F)(F)CC2)cc(=O)[nH]1,test_scaffolds
CN(C)C(=O)c1cncc(-c2cnc3ccccc3c2)n1,test_scaffolds
O=C(Cn1ccccc1=O)N1CCCN(C(=O)c2ccco2)CC1,test_scaffolds
Cc1nc2ccccc2n1CCNC(=O)Nc1ccc(F)cc1C#N,test_scaffolds
N#Cc1cc(F)ccc1NC(=O)NCCc1cccc(F)c1,test_scaffolds
N#Cc1cc(F)ccc1NC(=O)NCC(=O)N1CCCC1,test_scaffolds
N#Cc1cc(F)ccc1NC(=O)N(Cc1ccccc1)C1CC1,test_scaffolds
COC(CNC(=O)Nc1ccc(F)cc1C#N)c1ccccc1,test_scaffolds
COc1cccc(CCNC(=O)Nc2ccc(F)cc2C#N)c1,test_scaffolds
CC1CCCC(NC(=O)Nc2ccc(F)cc2C#N)C1,test_scaffolds
COc1cccc(OCCNC(=O)Nc2ccc(F)cc2C#N)c1,test_scaffolds
CC(C)(C)NC(=O)Nc1ccc(S(=O)(=O)NCC2CC2)cc1,test_scaffolds
COC1CCCCC1NC(=O)Nc1cccc(Cl)c1,test_scaffolds
COC1CCCCC1NC(=O)Nc1ccc(F)cc1C#N,test_scaffolds
N#Cc1cc(F)ccc1NC(=O)NCc1ccc(-n2cccn2)cc1,test_scaffolds
Cc1cc(C(=O)N2CCN(CC(O)COC(C)C)CC2)c(C)o1,test_scaffolds
CC(NC(=O)Nc1ccc(F)cc1C#N)C1CCCO1,test_scaffolds
Cc1noc(C)c1CN(C)C(=O)Nc1ccc(F)cc1C#N,test_scaffolds
CC(Cn1cncn1)NC(=O)Nc1ccc(F)cc1C#N,test_scaffolds
Cc1ccc(C(=O)NCCNc2ncnc3sc(C)c(C)c23)cc1,test_scaffolds
CC1(C)CC1C(=O)NCc1ccc(C(F)(F)F)cc1F,test_scaffolds
Cc1cc(C)n(C2CN(Cc3cccc4nonc34)C2)n1,test_scaffolds
Cc1cc(C)n2ncc(CN3CCCC(C#N)C3)c2n1,test_scaffolds
C=C(C)COc1ccc(NC(=O)N(C)C2(COC)CC2)cc1,test_scaffolds
CC1(C)CC(C(=O)NCCOCc2ccc(Cl)cc2)CCO1,test_scaffolds
CC(=O)c1cc(C(=O)N(Cc2ccccc2)CC2CCC2)[nH]n1,test_scaffolds
Cc1nn(C)c(C)c1CN(C(=O)CCc1nncn1C)C1CC1,test_scaffolds
COc1ccc(-n2cccn2)c(CN(C)Cc2c(C)noc2C)c1,test_scaffolds
CCc1cc(-c2cccc(N)c2)nc(N2CCCC2)n1,test_scaffolds
O=C(NCc1cc(-c2ccco2)on1)C1CCCCn2nnnc21,test_scaffolds
COCCN(Cc1cccs1)C(=O)c1cc(O)c(OC)cn1,test_scaffolds
Cc1cc(C(=O)N(C)CC=Cc2ccccc2)on1,test_scaffolds
Cn1nccc1CCC(=O)N(Cc1ccccn1)Cc1ccco1,test_scaffolds
Cc1ccc(CN(CCc2ccncc2)C(C)C)o1,test_scaffolds
COC(=O)c1cc(CN(C)c2ccccc2OC)oc1C,test_scaffolds
COC(=O)c1cc(CN(C)c2ccc(F)cc2)oc1C,test_scaffolds
COC(=O)N1CCN(Cc2ccc(F)c(F)c2)CC1,test_scaffolds
CCOc1cc2c(cc1CN1CCN(C(=O)OC)CC1)OC(C)C2,test_scaffolds
CCC(C)c1ccc(NC(=O)CN2CCN(C(=O)OC)CC2)cc1,test_scaffolds
COC(=O)N1CCN(CC(=O)Nc2ccccc2F)CC1,test_scaffolds
c1nc(NCCCCN2CCOCC2)c2c3c(sc2n1)CCC3,test_scaffolds
CCCOCc1ccccc1CNc1nc(C)cc(C)n1,test_scaffolds
CCOc1cc(CNc2nc(C)cc(C)n2)ccc1OC(F)F,test_scaffolds
CC(NC(=O)CNC(=O)c1cccc(F)c1)C1CCCO1,test_scaffolds
COc1ccnc(N(C)C(C)c2ccccc2F)n1,test_scaffolds
COc1ccnc(N(C)C(C)c2cc(F)ccc2F)n1,test_scaffolds
CCOc1ccccc1CN(C)c1nc(C)cc(C)n1,test_scaffolds
O=C(COc1ccc(Cl)c2cccnc12)NCCCO,test_scaffolds
COc1cc(-c2ccccc2)sc1C(=O)NCCCO,test_scaffolds
O=C(NCCCO)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2,test_scaffolds
CCN(CCO)C(=O)COc1ccc(Cl)c2cccnc12,test_scaffolds
CCN(CCO)C(=O)c1sc(-c2ccccc2)cc1OC,test_scaffolds
CCN(CCO)C(=O)c1cc(C)nc2cc(Br)ccc12,test_scaffolds
COc1cc(-c2ccccc2)sc1C(=O)NCC(C)O,test_scaffolds
CC(O)CNC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2,test_scaffolds
COc1cc(-c2ccccc2)sc1C(=O)NC(C)CO,test_scaffolds
CC(CO)NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2,test_scaffolds
Cc1cccn2c(CC(=O)N3CCC(C)(O)C(O)C3)cnc12,test_scaffolds
O=C(NC1(c2cc(F)ccc2F)CC1)c1ccccc1-c1ncc[nH]1,test_scaffolds
CCOC(=O)N1CCN(C(=O)c2cc(CC)[nH]c(=O)c2)CC1,test_scaffolds
O=C(Nc1ccc(-n2cncn2)c(Cl)c1)N1CC2CC=CCC2C1,test_scaffolds
Cc1ccc(C(=O)NCCc2c(C)nn(C)c2C)c(O)c1C,test_scaffolds
Cc1noc(CCCC(=O)Nc2ccc(-n3cccn3)cc2)n1,test_scaffolds
Cn1nc(C(C)(C)C)cc1C(=O)Nc1ccc(-n2cccn2)cc1,test_scaffolds
CC(NC(=O)CN1CCCc2c(C(N)=O)cccc21)c1cccs1,test_scaffolds
COCc1ccc(C(=O)N2CCN(C(=O)c3ccccc3O)CC2)o1,test_scaffolds
COCc1ccc(C(=O)NCc2nc(-c3ccccc3)cs2)o1,test_scaffolds
Cc1ccc(C(=O)NCCCC2CCCCC2)c(C)n1,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)CN2CC(C)c3ccccc32)c1C,test_scaffolds
CC1CN(CC(=O)N(C2CCCC2)C2CC2)c2ccccc21,test_scaffolds
COCc1ccc(C(=O)Nc2ccccc2-n2ccnc2)o1,test_scaffolds
Cc1cc(C(=O)N2CCN(CCSc3ccccc3F)CC2)on1,test_scaffolds
CCN(Cc1ccoc1C(=O)OC)c1ccccc1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)NCC(=O)N3CCCCC3)c2c1,test_scaffolds
Cc1cc(C(=O)NCC(=O)N2CCCCC2)c(C)n1-c1nccs1,test_scaffolds
O=C(NCCS(=O)(=O)N1CCCC1)c1ccccc1-n1cccn1,test_scaffolds
CCn1cc(C(=O)N2CCCC3(CCCO3)CC2)cn1,test_scaffolds
COc1cccc(C(C)NC(=O)c2cc(=O)nc3sccn23)c1,test_scaffolds
Nc1ccc(-c2cc(N)nc(N3CCOCC3)n2)cn1,test_scaffolds
COCCC1CN(Cc2cnc(-c3ccc(Cl)cc3)nc2)CCO1,test_scaffolds
CCn1nc(C2CCOCC2)nc1CN1CCNC(=O)C1,test_scaffolds
CCc1ccc(CNC(=O)c2cc(C)n(-c3nccs3)c2C)s1,test_scaffolds
COC(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2C#N)CC1,test_scaffolds
COC(=O)N1CCN(CC(=O)Nc2ccc(Cl)cc2Cl)CC1,test_scaffolds
COC(=O)N1CCN(C(C)C(=O)N(CCC#N)c2ccccc2)CC1,test_scaffolds
Cc1c(C(=O)NCc2cc3ccccc3o2)cnn1Cc1ccccc1,test_scaffolds
CCc1cc(C(=O)Nc2nc(CC)c(C)s2)[nH]n1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)NCCOc3ccc4c(c3)OCO4)c2c1,test_scaffolds
CC1CCCCC1OCCNC(=O)COc1ccc(F)c(F)c1,test_scaffolds
CC(=O)NC1CCCN(C(=O)COc2ccc(F)c(F)c2)C1,test_scaffolds
CCc1cc(C(=O)Nc2nc(C)c(SCC#N)s2)[nH]n1,test_scaffolds
CCN(Cc1ccoc1C(=O)OC)c1ccc(F)cc1,test_scaffolds
CCN(Cc1ccc(C(=O)OC)o1)c1ccc(F)c(F)c1,test_scaffolds
CCN(Cc1cc(C)no1)c1ccc(F)c(F)c1,test_scaffolds
CCN(Cc1ccoc1C(=O)OC)c1ccc(F)c(F)c1,test_scaffolds
CCN(Cc1ccoc1C(=O)OC)c1cccc(F)c1,test_scaffolds
Cc1ccc(CNC(=O)c2cc(C)n(-c3nccs3)c2C)s1,test_scaffolds
Cc1cc(C(=O)N2CCC(C(O)c3cccs3)CC2)cc(C)n1,test_scaffolds
O=C(C1CCC1)N1CCCN(C(=O)C2CCCCn3nnnc32)CC1,test_scaffolds
O=C(NCC(CO)Cc1ccco1)c1c[nH]nc1-c1cccc(F)c1,test_scaffolds
CC(Cc1ccsc1)NC(=O)c1cc2ccccc2n(C)c1=O,test_scaffolds
O=C(NCCC1CC2CCC1C2)c1ccc(-n2ccnc2)cc1,test_scaffolds
NC(=O)COc1ccc(C(=O)NCC2(c3ccc(F)cc3)CC2)cc1,test_scaffolds
COC(=O)c1cc(CSc2nc3nc(C)c(C)c(C)n3n2)oc1C,test_scaffolds
CC1(C)Oc2ccc(NC(=O)CNC(=O)c3cccc(F)c3)cc2O1,test_scaffolds
Cc1cc(NC(=O)c2cc(C(C)C)nc3onc(C)c23)[nH]n1,test_scaffolds
COc1ccnc(N2CCC(C(=O)NC(C)Cn3cncn3)CC2)n1,test_scaffolds
Cc1cc(C(=O)N2CCC(CC(N)=O)CC2)c(C)n1-c1nccs1,test_scaffolds
CSc1ccc(C(=O)NCCc2cnn(C)c2)cc1,test_scaffolds
Cc1ccc2ncc(C(=O)NCCc3cnn(C)c3)c(=O)n2c1,test_scaffolds
Cn1cc(CCNC(=O)c2cc(Cl)ccc2Br)cn1,test_scaffolds
CCc1cc(C(=O)N2CCCC(NC(C)=O)C2)[nH]n1,test_scaffolds
CC(=O)NC1CCCN(C(=O)c2cc(C)n(-c3nccs3)c2C)C1,test_scaffolds
CCOC(=O)CN(CC)C(=O)c1nc(-c2ccco2)sc1C,test_scaffolds
CCOC(=O)CN(CC)C(=O)c1cnc2ccccn2c1=O,test_scaffolds
CCOC(=O)CN(CC)C(=O)C1CCN(C(=O)C2CC2)CC1,test_scaffolds
CCOC(=O)CN(CC)S(=O)(=O)c1cccc2cc(C)cnc12,test_scaffolds
COC(=O)CC1CCCCN1C(=O)C(C)Oc1cccc(F)c1,test_scaffolds
COC(=O)CC1CCCCN1C(=O)C(C)(C)Oc1ccc(F)cc1,test_scaffolds
COC(=O)CC1CCCCN1C(=O)COc1ccc(Cl)cc1C,test_scaffolds
CCN(CCCNc1c(C#N)cnc2ccccc12)S(C)(=O)=O,test_scaffolds
COc1ccccc1CCNc1ncnc2ccc(F)cc12,test_scaffolds
Fc1ccc2ncnc(NCCc3ccccc3F)c2c1,test_scaffolds
Fc1cccc(CCNc2ncnc3ccc(F)cc23)c1,test_scaffolds
Fc1ccc2ncnc(NCCCOC3CCCCC3)c2c1,test_scaffolds
O=C1CCCN1c1ccc(CNc2ncnc3ccc(F)cc23)cc1,test_scaffolds
Fc1ccc2ncnc(NCCCOc3ccccc3)c2c1,test_scaffolds
CN(CCCOc1ccccc1)c1ncnc2ccc(F)cc12,test_scaffolds
COc1cccc(CCNc2ncnc3ccc(F)cc23)c1,test_scaffolds
CN(CCc1ccccc1)c1ncnc2ccc(F)cc12,test_scaffolds
Cc1ccc(NC(=O)c2cnns2)cc1S(=O)(=O)N(C)C,test_scaffolds
Nc1ccc(-c2nc3c(c(C(F)(F)F)n2)CCCC3)cn1,test_scaffolds
Cc1cc(C(=O)N2CC(c3ccccn3)C2)cc(S(N)(=O)=O)c1C,test_scaffolds
Cc1c(C(=O)NCCN2CCOCC2)c2cc(O)ccc2n1C,test_scaffolds
Cc1ccc(N(C)C)cc1NC(=O)NCCc1n[nH]c(N)n1,test_scaffolds
Cc1cc(C)n(C(C)CNC(=O)c2cc(C(F)(F)F)n[nH]2)n1,test_scaffolds
CC(C)Cc1cc(C(=O)NCc2cn3c(n2)SCC3)n(C)n1,test_scaffolds
OCc1nc(C2CCOCC2)nn1-c1nc2ccccc2[nH]1,test_scaffolds
CCCN1C(=O)C2CCC1CN(C(=O)c1cc(C)on1)C2,test_scaffolds
NC(=O)N1CCCC1c1nc(C2CCOCC2)n[nH]1,test_scaffolds
CNc1cc(C(=O)NCC(CO)Cc2cccs2)ccn1,test_scaffolds
CC(=O)c1cc(CN(C)Cc2cnc3ccccc3n2)cs1,test_scaffolds
O=C(NCc1ccccc1OC(F)(F)F)c1cc2ncccn2n1,test_scaffolds
CCOCC(=O)N1CCn2nc(Cc3ccccc3)cc2C1,test_scaffolds
CNC(=O)C1CCCCN1Cc1nc2ccccc2nc1C,test_scaffolds
COCCN(Cc1cccnc1)C(=O)c1cc(=O)n(C)c(=O)n1C,test_scaffolds
CCC(c1cccnc1)N(C)C(=O)c1c(C)nc2cc(C)ccn12,test_scaffolds
CC(C)c1cc(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)n[nH]1,test_scaffolds
Cc1cc(C(=O)Nc2ccc3ccccc3c2)nn1C,test_scaffolds
Cc1cc(C(=O)C(C#N)c2nc3ccccc3s2)nn1C,test_scaffolds
Cc1cc(C(=O)NCCCN2CCCC2=O)nn1C,test_scaffolds
O=C(Nc1cccc(C(=O)NCCO)c1)NC1CC1,test_scaffolds
Cc1cc(C(=O)N2CCC(C(=O)NCc3ccccc3)CC2)nn1C,test_scaffolds
Cc1cc(C(=O)NC2CCSc3ccc(Cl)cc32)nn1C,test_scaffolds
COc1ccnc(Nc2ccc(CCN3CCOCC3)cc2)n1,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2ccncc2)nn1C,test_scaffolds
Cc1cc(C(=O)Nc2nc(C(C)(C)C)cs2)n(C)n1,test_scaffolds
COC(=O)c1cc2c(n1C)CN(c1nccc(-c3cccnc3)n1)CC2,test_scaffolds
O=C(C1COc2ccccc2C1)N(Cc1cocn1)Cc1cocn1,test_scaffolds
O=S(=O)(CCNc1nccc(-c2cccnc2)n1)N1CCCC1,test_scaffolds
Cc1nc2ccccc2nc1CN1CCc2c(c(CO)nn2C)C1,test_scaffolds
CCOc1ccc(NC(=O)NCc2cnc(SC)n2C)c(F)c1,test_scaffolds
Cc1[nH]c(=O)c(C(=O)NCCCN(C)c2ccccc2)c(C)c1C,test_scaffolds
CCn1cc(C(=O)N2CCOC(Cc3nc(COC)no3)C2)cn1,test_scaffolds
Cn1nc(C(=O)NCc2noc(Cc3cccs3)n2)ccc1=O,test_scaffolds
COc1cc2nc(-c3ccc4[nH]ccc4c3)nc(N)c2cc1OC,test_scaffolds
Cc1ccnc(C(NC(=O)CCN2CCCC2=O)C2CC2)c1,test_scaffolds
COc1cccc(C2CCN2C(=O)c2cnc(-c3cccnc3)nc2)c1,test_scaffolds
COc1cc2c(cc1CNc1nccc(-c3ccncc3)n1)CCC2,test_scaffolds
O=C(c1cccnc1-c1ccc2c(c1)OC(F)(F)O2)N1CCCCC1,test_scaffolds
O=C1CC(C(=O)N2Cc3cnn(CCO)c3C2)C2(CCCCC2)O1,test_scaffolds
COc1ccc2c(c1)C(C(=O)NCCCOC1CCCC1)CC(=O)N2,test_scaffolds
O=C(CC1CCc2ccccc21)NCCN1CCc2ccccc21,test_scaffolds
O=C(Cn1cccnc1=O)NCCCOC1CCCC1,test_scaffolds
CNC(=O)C1(NC(=O)Nc2cc(F)cc(F)c2F)CCCCC1,test_scaffolds
Cc1cc(-c2cccc(N)c2)nc(-c2ccccc2)n1,test_scaffolds
Cc1ncsc1CCC(=O)N1CCCCCC1c1ccco1,test_scaffolds
O=C(NCc1ccc2c(c1)CCCC2)c1cnc(-c2ccncc2)nc1,test_scaffolds
CC1=NC(=O)C2(CCN(c3ncnc4[nH]cnc34)CC2)N1,test_scaffolds
CC(C)c1nc(CN2CCOC3CCCCC32)co1,test_scaffolds
O=C(CN1CCCCC1=O)NCc1cc(C(F)(F)F)ccc1Cl,test_scaffolds
Cc1cc(CNC(=O)CCc2n[nH]c(C)c2C)n(C)n1,test_scaffolds
O=C1CNc2ccc(-c3nc(C4CCOCC4)n[nH]3)cc2N1,test_scaffolds
CCCN(CCOC)C(=O)c1ncoc1C1CC1,test_scaffolds
Cc1cccc(=O)n1CCC(=O)N1CCC(C#N)(c2ccccc2)CC1,test_scaffolds
O=C(Nc1cccc(-n2cccn2)c1)N1CC2CC=CCC2C1,test_scaffolds
Cc1cc(C)nc(CN(C)C(=O)CCN2CCCC2=O)c1,test_scaffolds
CCCCNC(=O)CN(C)C(=O)c1ncoc1C1CC1,test_scaffolds
Cc1ccc(Cl)c(-c2cncc(C(=O)N3CCCC3)n2)c1,test_scaffolds
CCCCN(Cc1cccnc1)C(=O)c1cnc(C2CC2)nc1,test_scaffolds
Cn1ccc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1=O,test_scaffolds
Cc1cc(C(=O)N(C)C)ccc1NC(=O)NC(C)C1=CCCCC1,test_scaffolds
COCCN(Cc1ccccc1Cl)C(=O)CN1CCCCC1=O,test_scaffolds
CN1CC(C(=O)NCCS(=O)(=O)c2ccc(F)cc2)CC1=O,test_scaffolds
Cc1cc(C)n(CCNc2nccc(-c3ccccn3)n2)c(=O)n1,test_scaffolds
CC(NC(=O)c1cc(S(N)(=O)=O)ccc1F)C1=CCCCC1,test_scaffolds
O=C(NCCN1CCOCC1)c1ccc(Cn2cnnn2)cc1,test_scaffolds
Cc1cc(C(=O)N2CCOCC(O)C2)c2cccc(C)c2n1,test_scaffolds
Cc1nc2c(c(NCCC3CCCCO3)n1)Cc1ccccc1OC2,test_scaffolds
NS(=O)(=O)c1ccc(F)c(C(=O)NCCCN2CCOCC2)c1,test_scaffolds
Cc1cc2cc(C(=O)N(C)Cc3c(C)nn(C(C)C)c3C)ccc2o1,test_scaffolds
O=C(c1cn[nH]n1)N1CCN(c2ncnc3[nH]ccc23)CC(O)C1,test_scaffolds
CC(C)c1nnsc1CNC(=O)c1ccn2nnnc2c1,test_scaffolds
CCCN1CC(NC(=O)Nc2ccc(C)c(NC(=O)CC)c2)CC1=O,test_scaffolds
Cc1c(C(=O)N2CCN(c3ncccc3C#N)CC2)cnc2ccnn12,test_scaffolds
CS(=O)(=O)N1CCCN(C(=O)c2cccc(-c3cn[nH]c3)c2)CC1,test_scaffolds
Cc1nc2ncnn2c(C)c1CCC(=O)N(C)CCn1cccn1,test_scaffolds
Cn1cc(C(=O)NCC2COc3ccccc3C2)c(=O)c2ccccc21,test_scaffolds
Cc1nc(C2CC2)ncc1-c1nc(C2CCOCC2)n[nH]1,test_scaffolds
O=C(NCc1csc2c1CCCC2)c1ccnc(-n2cnnc2)c1,test_scaffolds
Cc1cc(CNc2nc(C)nc3c2Cc2ccccc2OC3)on1,test_scaffolds
COCc1cc(CN(C)C(=O)Cc2csc(C(C)=O)c2)n[nH]1,test_scaffolds
COc1cc(C)cc(-c2cncc(C(=O)N3CCCC3)n2)c1OC,test_scaffolds
COc1cccc(F)c1-c1cncc(C(=O)N2CCCC2)n1,test_scaffolds
COc1c[nH]c(C(=O)NCC(C)n2nc(C)cc2C)cc1=O,test_scaffolds
c1ccc2c(Cc3nc(C4CCOC4)n[nH]3)n[nH]c2c1,test_scaffolds
CCOc1ccc(C(C)NC(=O)CN2CCCCC2=O)cc1F,test_scaffolds
CC(C)N1CCOC(CC(=O)NCCc2ccco2)C1,test_scaffolds
Cc1ncc(C(=O)N2CCN(c3ncccc3C#N)CC2)c(C)n1,test_scaffolds
Cc1ccc(CN2CCN(Cc3[nH]nc(C)c3Cl)C(C)C2=O)cc1,test_scaffolds
c1n[nH]cc1-c1nc(C2CCOC2)nn1CC1CCCCC1,test_scaffolds
CC(C)c1nc(CN2CCCN(c3ncccn3)CC2)co1,test_scaffolds
Cc1ccc(NC(=O)N(C)C(C)c2ccncn2)cc1C,test_scaffolds
CN(Cc1cnc2ccccc2n1)Cc1cnc(N2CCCC2)s1,test_scaffolds
CCC(=O)NC(C)C(=O)N1CCn2nc(Cc3ccccc3)cc2C1,test_scaffolds
Cc1c(Cl)cccc1CNC(=O)CN1CCCCC1=O,test_scaffolds
CSc1nnc(SCc2csc(C)n2)s1,test_scaffolds
CC(C)c1nnsc1CNC(=O)c1cnc(-c2ccncc2)nc1,test_scaffolds
O=C(NCCCn1nnc2ccccc21)c1cccc(-n2cnnc2)n1,test_scaffolds
Cc1cccnc1CNC(=O)c1nc(-c2ccccc2)[nH]c1C,test_scaffolds
COCC(c1ccccn1)N(C)C(=O)c1cn2ccccc2n1,test_scaffolds
CCCCN(Cc1ccccn1)C(=O)c1cccc2nccnc12,test_scaffolds
COCCc1noc(C2CCCCN2Cc2coc(C(C)C)n2)n1,test_scaffolds
Cc1nc2ncccn2c1C(=O)NC1(c2ccc(Cl)cc2)CC1,test_scaffolds
Cc1nc(-c2ncoc2C2CC2)n(Cc2ccccc2)n1,test_scaffolds
CC(C)c1ncc(C(=O)NCC(C)(C)N2CCOCC2)cn1,test_scaffolds
COc1ccc(-c2cc(N)nc(N3CCOCC3)n2)cn1,test_scaffolds
Cc1cnc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)cn1,test_scaffolds
Cc1cc(C(=O)N2CCN(c3ncccc3C#N)CC(O)C2)no1,test_scaffolds
O=C(c1cccnc1-c1ccncc1)N1CCCCC1,test_scaffolds
O=C(CCc1ccncc1)NCCS(=O)(=O)N1CCCC1,test_scaffolds
CCN(Cc1c(F)cccc1Cl)C(=O)c1cccc2nccnc12,test_scaffolds
CCN(CC(O)c1cccc(O)c1)C(=O)Cn1ccccc1=O,test_scaffolds
NS(=O)(=O)N1CCN(Cc2c(Cl)ccc(O)c2Cl)CC1,test_scaffolds
Cc1ccc2nc(CCCNC(=O)Cn3ccccc3=O)oc2c1,test_scaffolds
Cc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCCC1CO,test_scaffolds
CC(NC(=O)CCCc1cn[nH]c1)c1ccc(S(C)(=O)=O)cc1,test_scaffolds
Cc1nc2cc(CC(=O)N(C)Cc3ccsc3)ccc2[nH]1,test_scaffolds
Cc1cccc(Cn2nc(C3CCOC3)nc2-c2cn[nH]c2)c1,test_scaffolds
COCCC1CN(Cc2ccc3cccc(Cl)c3n2)CCO1,test_scaffolds
Cc1c(C(=O)N(Cc2ccc3[nH]ccc3c2)C2CC2)cnc2ccnn12,test_scaffolds
c1ccc(-c2nnn(CCCc3cn[nH]c3)n2)cc1,test_scaffolds
CCOC(=O)C1(O)CCN(C(=O)c2cc(C)nn2CC)CC1,test_scaffolds
CCOC(=O)C1(O)CCN(C(=O)C2CC2C)CC1,test_scaffolds
CCOC(=O)C1(O)CCN(C(=O)C2(C)CC2(Cl)Cl)CC1,test_scaffolds
CCOC(=O)C1(O)CCN(C(=O)c2ccco2)CC1,test_scaffolds
CC(CNC(=O)Cc1cccc(F)c1)CC1(C)OCCO1,test_scaffolds
CC(CNC(=O)Cc1ccc(F)cc1)CC1(C)OCCO1,test_scaffolds
CC(CNC(=O)c1ccc2ccccc2n1)CC1(C)OCCO1,test_scaffolds
CCC1CN(c2ncnc3c2Cc2ccccc2OC3)CCO1,test_scaffolds
Cc1cccnc1C(NC(=O)c1cn2ccccc2n1)C1CC1,test_scaffolds
CCc1cc(C(=O)N2CCCCC2CCO)cc(=O)[nH]1,test_scaffolds
O=C(NCCNC(=O)c1cccc(-c2cn[nH]c2)c1)c1cccnc1,test_scaffolds
O=C1CC(C(=O)NCc2ccc3c(c2)CCCC3)C2(CCCC2)O1,test_scaffolds
COc1cccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
COc1ccccc1NC(=O)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(F)cc2)C1,test_scaffolds
Cc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)cc1,test_scaffolds
COc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)cc1,test_scaffolds
CSc1cccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)C1,test_scaffolds
COc1ccc(C)cc1NC(=O)C1CCN(C(=O)OC(C)(C)C)C1,test_scaffolds
CC(C)Oc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)cc1,test_scaffolds
CCN(C)c1cccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
CCOCc1cccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)c1,test_scaffolds
CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(F)c(C#N)c2)C1,test_scaffolds
C#CCOc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)cc1,test_scaffolds
O=C(NCCCOCC1CCOCC1)c1cccc(F)c1,test_scaffolds
CC1(C(=O)NCCCOCC2CCOCC2)CC1(Cl)Cl,test_scaffolds
O=C(NCCCOCC1CCOCC1)c1cccc(Cl)c1,test_scaffolds
Cc1ccc(C(=O)NCCCOCC2CCOCC2)cc1,test_scaffolds
O=C(NCCCOCC1CCOCC1)C1CCC1,test_scaffolds
O=C(NCCCOCC1CCOCC1)c1cccc(Cl)c1Cl,test_scaffolds
CC1CC1C(=O)NCCCOCC1CCOCC1,test_scaffolds
O=C(NCCCOCC1CCOC1)c1cc2ccccc2s1,test_scaffolds
O=C(NCCCOCC1CCOC1)c1ccsc1,test_scaffolds
Cc1cc(C#N)ccc1S(=O)(=O)N1CCCC1C(N)=O,test_scaffolds
CCC(CCO)NC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
CC(CO)C(C)NC(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)Cc1ccon1,test_scaffolds
N#CCCN(CC1CC1)S(=O)(=O)Cc1ccon1,test_scaffolds
CN(c1ccc(Cl)cn1)S(=O)(=O)Cc1ccon1,test_scaffolds
Cn1cc(NC(=O)C2CN(Cc3ccccc3)CCO2)cn1,test_scaffolds
CC(=O)NC1CCN(C(=O)C2CN(Cc3ccccc3)CCO2)CC1,test_scaffolds
CC(C)n1cc(NC(=O)C2CN(Cc3ccccc3)CCO2)cn1,test_scaffolds
CC#CCSc1nc2cc(S(=O)(=O)N(C)C)ccc2o1,test_scaffolds
CC#CCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O,test_scaffolds
CC#CCSc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CCCOC(=O)C(C)Sc1nc2ccccc2c(=O)n1C1CC1,test_scaffolds
CCCOC(=O)C(C)Sc1nnnn1C1CCCC1,test_scaffolds
Cc1cccc2c(N3CCC(O)C3)c(C#N)cnc12,test_scaffolds
COc1ccccc1CCN(C)Cc1ccncc1,test_scaffolds
CC(C)Cc1cc(C(=O)N2CCC3(CC2)OCCCC3O)n(C)n1,test_scaffolds
Cc1nc(N2CCN(C(=O)c3n[nH]c4ccccc34)CC(O)C2)no1,test_scaffolds
Cc1nc2sccn2c1C(=O)N1Cc2cnc(CC(C)C)nc2C1,test_scaffolds
CCc1cc(C(=O)NCCc2c[nH]c3c(C)cccc23)cc(=O)[nH]1,test_scaffolds
COCC(c1ccccn1)N(C)C(=O)c1c[nH]c(=O)c2ccccc12,test_scaffolds
CCOC(=O)c1cnc(SCc2cn3cccc(C)c3n2)nc1N,test_scaffolds
CCOC(=O)c1cnc(SCc2cn3ccccc3n2)nc1N,test_scaffolds
CCOC(=O)c1cnc(SCc2c(C)noc2C)nc1N,test_scaffolds
Cc1ccc(C(=O)C(C)Sc2n[nH]c(=O)n2CC2CCCO2)cc1,test_scaffolds
Cc1ccc(C(=O)CSc2n[nH]c(=O)n2CC2CCCO2)cc1C,test_scaffolds
O=C(c1ccoc1)N1CCN(c2cc(C3CC3)ncn2)CC(O)C1,test_scaffolds
CN(CCCNC(=O)c1cc(C(F)(F)F)n[nH]1)c1ccccc1,test_scaffolds
COC1CCCOC12CCN(C(=O)c1cncnc1C)CC2,test_scaffolds
Cc1ccnc(C(NC(=O)c2cc(=O)n(C)c(=O)n2C)C2CC2)c1,test_scaffolds
Cc1nc(CN2CCN(c3nccc(-c4ccccn4)n3)CC2)no1,test_scaffolds
CCn1c(C)nnc1SCCNC(=O)c1cnc(C)c(C)c1,test_scaffolds
Cc1ocnc1C(=O)NC(C)(C)Cc1ccc(F)cc1,test_scaffolds
CCc1nc2ccc(NC(=O)NCCSc3nc(C)n[nH]3)cc2[nH]1,test_scaffolds
CCCCC1C=CCN1C(=O)Nc1ccc(OC)nc1,test_scaffolds
CCC1CCCCN1C(=O)COc1cccc(C(C)=O)c1,test_scaffolds
CCOC(=O)c1ccc(OCC(=O)N2CCCC(C)C2)cc1,test_scaffolds
COc1cc(C)ccc1OCC(=O)N1CCCC(C)C1,test_scaffolds
Cc1nnc(SCCOc2ccccc2Cl)s1,test_scaffolds
O=C(CSc1nncs1)N1CCCCCC1,test_scaffolds
CCC1CCCCN1C(=O)CSc1nc(C)cs1,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(=O)N1CC(C)CC(C)C1,test_scaffolds
CCC1CCCCN1C(=O)COc1ccc(C(C)=O)cc1OC,test_scaffolds
COc1cc(C(C)=O)ccc1OCC(=O)N1CCC(C)CC1,test_scaffolds
CCN(C(=O)COc1ccc(-n2cnnn2)cc1)C1CCCCC1,test_scaffolds
O=C1c2ccccc2S(=O)(=O)N1Cc1cn2cc(Cl)ccc2n1,test_scaffolds
COc1cccc(OC)c1OCCOc1ccccc1,test_scaffolds
Cn1c(CO)nnc1C1CCCN(Cc2cc3ccccc3s2)C1,test_scaffolds
CC1(C)CC1C(=O)NCc1cccc(C(F)(F)F)c1F,test_scaffolds
Cc1cc2nc(C(=O)NCCNC(=O)c3cccnc3)cc(C)n2n1,test_scaffolds
CC1(C)CC1C(=O)NCc1cc(C(F)(F)F)ccc1F,test_scaffolds
CCOC(=O)c1ccc(OCC(=O)N2CCCCC2C)cc1,test_scaffolds
COc1cc(C(C)=O)ccc1OCCOc1ccccc1F,test_scaffolds
CN(CC(=O)Nc1ccccc1)S(=O)(=O)c1ccccc1F,test_scaffolds
Cc1nc(SCC(=O)N2CCCC2)c2ccccc2n1,test_scaffolds
Cc1csc(NC(=O)CSc2nc(C)nc3ccccc23)n1,test_scaffolds
COc1ccc(CNC(=O)C2CC2(Cl)Cl)cc1OC,test_scaffolds
COc1ccc(-c2nc(N(C)C)n(C)n2)c(-n2nc(C)cc2C)c1,test_scaffolds
Cn1c(C(=O)NC(c2cccnc2)C(F)(F)F)cc(=O)n(C)c1=O,test_scaffolds
O=C(CCn1cnnn1)N1CCc2[nH]c(-c3cccc(F)c3)nc2C1,test_scaffolds
CCc1nnc(NC(=O)COc2ccccc2O)s1,test_scaffolds
NC(=O)C1CN(Cc2ccc3cc(Cl)ccc3n2)CCO1,test_scaffolds
O=C(c1ccoc1)N1CCN(c2ccc3ccccc3n2)CC(O)C1,test_scaffolds
O=C(NCCc1c[nH]cn1)c1ccc2cccc(F)c2n1,test_scaffolds
CCN(CCn1cccn1)C(=O)Nc1cc(F)c2c(c1)NC(=O)CO2,test_scaffolds
O=C(c1ccc(-c2nc(C3CCOC3)n[nH]2)cc1)N1CCOCC1,test_scaffolds
Cc1nc(CN2CCOC(c3ccccc3)C2)c2ccccn12,test_scaffolds
COC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccccc2OC)c1C,test_scaffolds
COc1ccccc1C(C)NC(=O)C(NC(=O)c1ccco1)C(C)C,test_scaffolds
COc1ccc(CC(=O)N(C)Cc2ccc(SC)cc2)cc1,test_scaffolds
COc1cccc(CC(=O)N(C)Cc2ccc(SC)cc2)c1,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)C1CC1(Cl)Cl,test_scaffolds
CCn1c(SCC(=O)N(C)Cc2cccnc2)nc2ccccc21,test_scaffolds
CN(Cc1cccnc1)C(=O)c1cccc(-n2cnnn2)c1,test_scaffolds
COCC(Cc1ccccc1)NC(=O)c1ccccc1-c1nc[nH]n1,test_scaffolds
CC1CCCC(OC(=O)c2ccc3c(c2)NC(=O)CS3)C1,test_scaffolds
CC1CCCC(OC(=O)C2CC(=O)N(Cc3ccccc3)C2)C1,test_scaffolds
O=C(CCC(=O)c1ccc(F)cc1)Nc1nnc(C2CC2)s1,test_scaffolds
Cc1cccc(NC(=O)CN(C)C(=O)COc2ccccc2O)c1C,test_scaffolds
c1ccc(-n2nnnc2CNc2nccc(-c3ccncc3)n2)cc1,test_scaffolds
CS(=O)(=O)c1ccc(-c2cncc(C(=O)N3CCCC3)n2)cc1,test_scaffolds
COc1ccccc1CN(Cc1ccncc1)C(=O)c1cc(C)no1,test_scaffolds
COCCN(Cc1cnn(C)c1)C(=O)CN1CCCCC1=O,test_scaffolds
O=C(NCCNc1cccnc1)c1cnc(N2CCOCC2)nc1,test_scaffolds
O=C(c1cnc(Nc2ccccc2)nc1)N1CCC1,test_scaffolds
COc1ccc(CN2CCCOC(CN3CCOCC3)C2)cc1,test_scaffolds
O=C(NCC1(O)CCCCC1)c1ccc2cccc(Cl)c2n1,test_scaffolds
Cn1cnnc1CCC(=O)NC1c2ccccc2-c2ccccc21,test_scaffolds
COCc1ccc(C(=O)NCc2ccon2)s1,test_scaffolds
O=C(c1cc(=O)nc2sccn12)N1CCNC(c2ccccc2)C1,test_scaffolds
CCCN1C(=O)C2CCC1CN(C(=O)c1cc(C3CC3)[nH]n1)C2,test_scaffolds
COC(=O)c1cc(CSc2ccc(F)cc2)oc1C,test_scaffolds
CCc1ccccc1NC(=O)CN(C)C(=O)COc1ccccc1O,test_scaffolds
COCC1(C(=O)NCc2ccc(F)c(F)c2)CC1,test_scaffolds
O=C(c1ccc(-n2ccnc2)cc1)N(Cc1cocn1)Cc1cocn1,test_scaffolds
O=C(c1cccc(-n2cnnc2)n1)N1CCN(c2ncccn2)CC1,test_scaffolds
COCCN(Cc1ccccc1F)C(=O)C1CC1(C)C,test_scaffolds
O=C(CCn1c(CO)nc2ccccc21)NCCN1CCOCC1,test_scaffolds
CC(=O)c1ccc(OCCCC(=O)N2CC(C)OC(C)C2)cc1,test_scaffolds
CN(Cc1ccccc1)C(=O)C1CC1(Cl)Cl,test_scaffolds
O=C(CCc1cccc(Br)c1)NCC1CCCO1,test_scaffolds
O=C(CN1CCCCC1=O)N1CCC(c2cc(=O)[nH]cn2)CC1,test_scaffolds
O=C(Nc1cc(F)cc(F)c1F)N1CCCC(O)(CO)CC1,test_scaffolds
O=C(c1cnn2cc(CCO)cnc12)N1CC=C(c2ccccc2)CC1,test_scaffolds
Cc1cccc(CN(CC2CCCO2)C(=O)c2ncoc2C)c1,test_scaffolds
Cc1[nH]c(-c2ccccc2)nc1C(=O)NC1c2ccccc2CC1O,test_scaffolds
CC(=O)NC(C)C(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
COCC1(C(=O)NC2(Cc3cccc(C)c3)CC2)CCC1,test_scaffolds
CC(C)Cc1nnc(NC(=O)COc2ccccc2O)s1,test_scaffolds
CN(CCn1cccn1)C(=O)c1cc(S(N)(=O)=O)ccc1F,test_scaffolds
COCc1cc(CN(C)C(=O)C2CC(=O)OC23CCCCC3)n[nH]1,test_scaffolds
Cc1cccc2nc(C(=O)N(Cc3cocn3)Cc3cocn3)cn12,test_scaffolds
c1ccc(COCc2nc(C3CCOCC3)n[nH]2)cc1,test_scaffolds
CC(=O)N(C)c1cccc(NC(=O)NC(C)C2=CCCCC2)c1,test_scaffolds
CC(c1ccc(Cl)cc1)N(C)C(=O)CCCc1cn[nH]c1,test_scaffolds
Cc1csc(C(C)N(C)C(=O)c2cccc3nccnc23)n1,test_scaffolds
Cc1[nH]nc(CCC(=O)NCCNc2cccnc2)c1C,test_scaffolds
CN(CCC(O)c1ccccc1)C(=O)c1nn(C)c2c1CCCC2,test_scaffolds
CC(C)OC(C)C(=O)N(Cc1cocn1)Cc1cocn1,test_scaffolds
Cn1c(=O)c(C(=O)NCCCN2CCOCC2)nc2ccccc21,test_scaffolds
O=C(NCc1cn2c(n1)SCC2)c1cnc(N2CCOCC2)nc1,test_scaffolds
Cc1cccc(C(=O)NC(C)C(=O)NC(C)c2ccncc2)c1,test_scaffolds
CC(NC(=O)CCC(=O)c1ccc(F)cc1)c1ccncc1,test_scaffolds
CCc1ccc(C(C)NC(=O)c2cccn2C)cc1,test_scaffolds
CN(CCc1ccccn1)C(=O)CC1CCc2ccccc21,test_scaffolds
CC(C)c1nnsc1CNC(=O)c1cccc(-n2cnnc2)n1,test_scaffolds
CC(C)N1CCOC(CC(=O)NCCCc2ccccc2F)C1,test_scaffolds
Cc1cc(C)n(C2CN(Cc3cc4c(cc3Cl)OCO4)C2)n1,test_scaffolds
CCN(Cc1c(F)cccc1Cl)C(=O)C1(COC)CC1,test_scaffolds
COc1ccccc1OC(=O)c1cccc(OC)c1OC,test_scaffolds
Cc1cc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c(C)n1C(C)C,test_scaffolds
O=C1CCCN1CCCNC(=O)C1(c2ccc(Cl)cc2)CCC1,test_scaffolds
Cc1cc2ccccc2n1CCNC(=O)C1CC(=O)Nc2ccccc21,test_scaffolds
Cc1cccc(-n2nc(C)nc2C(C)Oc2ccc(F)cc2F)n1,test_scaffolds
c1ccc2sc(CN3CCN(CCn4cncn4)CC3)cc2c1,test_scaffolds
CC(C)Cc1noc(C(C)NC(=O)c2cccc3nccnc23)n1,test_scaffolds
Cc1nnsc1CNC(=O)C1CCOc2ccccc2C1,test_scaffolds
Cc1noc(C)c1CCC(=O)NCC1CN(S(C)(=O)=O)CCO1,test_scaffolds
CC(NC(=O)c1cccn1C)c1ccc(F)c(F)c1,test_scaffolds
CC(NC(=O)C1CC1(Cl)Cl)c1ccc(F)c(F)c1,test_scaffolds
CCC(CC)C(=O)N1CCN(Cc2nc3ccccc3s2)CC1,test_scaffolds
CCc1nc(C)c(C(=O)N(C)Cc2ccc3nonc3c2)s1,test_scaffolds
Cn1cc(Cl)c(C(=O)N2CCCC2C(=O)N2CCCCC2)n1,test_scaffolds
CCN(CC)C(=O)CN1CCn2nc(Cc3ccccc3)cc2C1,test_scaffolds
COc1cccc(C(C)NC(=O)CCCc2cn[nH]c2)c1,test_scaffolds
COCC(c1ccccn1)N(C)C(=O)CN1CCCCC1=O,test_scaffolds
CN(Cc1ccc2nonc2c1)C(=O)Cn1cccnc1=O,test_scaffolds
Cc1n[nH]c(CN2CCCOC(Cn3cccn3)C2)c1Cl,test_scaffolds
CC(OC(=O)CCCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cccc(C(N)=O)c3)CC2=O)cc1,test_scaffolds
NC(=O)c1cccc(NC(=O)c2cccc(NC(=O)C3CC3)c2)c1,test_scaffolds
CCCCc1nnc(NC(=O)COc2ccccc2O)s1,test_scaffolds
CCc1cc(Cl)ccc1NC(=O)NCCNc1nc(C)cc(=O)[nH]1,test_scaffolds
Cc1cccn2c(F)c(C(=O)N(C)CCC(O)c3ccccc3)nc12,test_scaffolds
Cc1ccnc(-n2nc(C3CC3)nc2CCc2ccc(F)c(F)c2)c1,test_scaffolds
CNc1ncccc1C(=O)N1CCc2[nH]nc(C(=O)N(C)C)c2C1,test_scaffolds
Cc1cc(C(=O)NCC2=CCCCC2)cc(S(N)(=O)=O)c1C,test_scaffolds
CCc1n[nH]c(C(=O)N2CCC3(CC2)OCCCC3O)c1C,test_scaffolds
COC1CCCOC12CCN(C(=O)c1cc(CC(C)C)nn1C)CC2,test_scaffolds
COc1cccc(CNC(=O)C2CC2(Cl)Cl)c1,test_scaffolds
CC(C)C(C)NC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cc(C)on1,test_scaffolds
CCOc1ccccc1CNC(=O)C1CCCN(CC(F)(F)F)C1,test_scaffolds
CCc1cc(C(=O)Nc2cccc(N3CCCCC3)c2)[nH]n1,test_scaffolds
CCCC1CCC(NC(=O)Cn2nc3n(c2=O)CCCCC3)CC1,test_scaffolds
CCCC1CCC(NC(=O)c2ccc(=O)n(C)c2)CC1,test_scaffolds
Cc1occc1CN(C)C(=O)c1ccnc2ccccc12,test_scaffolds
CCCC(C)C(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
Nc1nc(-c2cc3ccccc3o2)cc(N2CCCC2)n1,test_scaffolds
COc1ccc2cc(C(=O)NCCNc3cccnc3)n(C)c2c1,test_scaffolds
Cc1cc(C)nc(CN(C)C(=O)c2cccc3nccnc23)c1,test_scaffolds
N#Cc1ccc(-n2nc(C3CCOCC3)nc2C2CNC(=O)N2)cc1,test_scaffolds
OC1CCN(c2ccnc(-c3cnc4ccccc4c3)n2)C1,test_scaffolds
COc1ccc(Cl)cc1CN(C)C(=O)CCCc1cn[nH]c1,test_scaffolds
COc1cc(OC)cc(C(O)CNC(=O)Cn2cccnc2=O)c1,test_scaffolds
COCC1(C(=O)NCCNc2cccnc2)CCC1,test_scaffolds
OC1CCN(c2ccnc(-c3ccc4c(c3)OCO4)n2)C1,test_scaffolds
CCC(CC)c1nnc(NC(=O)COc2ccccc2O)s1,test_scaffolds
Cc1ccc(CN(C(=O)c2ccn3nnnc3c2)C2CCCC2)s1,test_scaffolds
CNc1cc(C(=O)N(C)Cc2ccc(OC)c3ncccc23)ccn1,test_scaffolds
Cc1cc(C(=O)N(Cc2cocn2)Cc2cocn2)cnc1C,test_scaffolds
COCc1cc(CN(C)C(=O)c2cnc(N3CCOCC3)nc2)n[nH]1,test_scaffolds
O=C(NC(c1ccccn1)C(F)(F)F)c1cccc2nccnc12,test_scaffolds
COCC1(C(=O)NC(C)c2nc(CC(C)C)no2)CCC1,test_scaffolds
CC1CCCC(CNC(=O)Cc2ccc(-n3cccn3)cc2)C1,test_scaffolds
Cn1cc(C(=O)NCc2ccc(Cn3ccccc3=O)cc2)ccc1=O,test_scaffolds
CC(COc1ccccc1C(F)(F)F)NC(=O)c1cccn1C,test_scaffolds
CCC(C)Oc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)C2CCC(C(N)=O)CC2)cc1,test_scaffolds
CCc1cc(C(=O)Nc2ccc(C)cc2OCC2CCCO2)[nH]n1,test_scaffolds
O=C(NC1CCc2cc(F)ccc21)c1cc(Cl)ccn1,test_scaffolds
CC(NC(=O)c1cccn1C)c1ccccc1C(F)(F)F,test_scaffolds
COC(C(=O)NC1CCc2c(F)cccc21)c1ccccc1,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc21)NC1CCc2c(F)cccc21,test_scaffolds
O=C(Cn1cccn1)NCc1ccccc1-n1ccnc1,test_scaffolds
Cc1cc(C)n(CC(=O)NCc2ccccc2-n2ccnc2)n1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)NCc3ccccc3-n3ccnc3)c2c1,test_scaffolds
CC(COc1ccc(F)cc1F)NC(=O)c1cccn1C,test_scaffolds
CC(COc1ccc(F)cc1F)NC(=O)c1[nH]nc2c1CCCC2,test_scaffolds
O=C(CCc1n[nH]c2c1CCCC2)N1CCN(c2ncccn2)CC1,test_scaffolds
c1cc(-c2nc(C3CCOC3)nn2Cc2ccc3c(c2)OCO3)no1,test_scaffolds
Cc1csc(C(C)N(C)C(=O)c2cc(=O)n(C)c(=O)n2C)n1,test_scaffolds
Cc1cc(-n2nc(C)nc2-c2cc3c(n(C)c2=O)CCCC3)ccn1,test_scaffolds
CC(=O)c1cc(CN2CCN(c3ccnc4nncn34)CC2)cs1,test_scaffolds
O=C(CC1NC(=O)c2ccccc21)NCc1cc(-c2ccco2)on1,test_scaffolds
CC(C)C(=O)N1CCC(C(=O)NC2CCc3c(Cl)cccc32)CC1,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc21)NC1CCc2c(Cl)cccc21,test_scaffolds
O=C(CCn1ccccc1=O)NC1CCc2c(Cl)cccc21,test_scaffolds
C=CCOc1cccc(NC(=O)C2CCC(C(N)=O)CC2)c1,test_scaffolds
COCCOc1ccc(NC(=O)c2ccnc3ccccc23)cc1F,test_scaffolds
COCCOc1ccc(NC(=O)C2CCC(C(N)=O)CC2)cc1F,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc21)NC1CCc2cc(Cl)ccc21,test_scaffolds
Cc1ccn2c(=O)c(C(=O)N(C)CCC(F)(F)F)cnc2c1,test_scaffolds
Cc1ccc2ncc(C(=O)N(C)CCC(F)(F)F)c(=O)n2c1,test_scaffolds
CN(CCC(F)(F)F)C(=O)c1[nH]nc2c1CCCC2,test_scaffolds
Cc1ccc(-c2nc(C(=O)N(C)CCC(F)(F)F)cs2)o1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)N3CCC(Oc4ccccc4)CC3)c2c1,test_scaffolds
COC(=O)c1ccccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
CC(C)N(Cc1ccccc1)C(=O)C1CCCN(CC(F)(F)F)C1,test_scaffolds
CCC(NC(=O)CN1CCCCC1=O)c1ccc(C)c(C)c1,test_scaffolds
CC(C)n1cc(CN(C)C(=O)Cc2cn3ccsc3n2)cn1,test_scaffolds
c1ccc(-c2ccnc(NCc3csc(-c4ncccn4)n3)n2)nc1,test_scaffolds
Clc1ccc(COCCNc2nccc(-c3cccnc3)n2)cc1,test_scaffolds
CCOCC1(CNC(=O)c2ccnn2C)CCC1,test_scaffolds
COc1ccc2oc(CNC(=O)Nc3cc(C(C)C)nn3C)nc2c1,test_scaffolds
COc1ccc(-n2ccc(C(=O)N3CCCC(O)C3)n2)cc1,test_scaffolds
COc1ccc(-n2ccc(C(=O)N3CCCC(CO)C3)n2)cc1,test_scaffolds
CCN(C(=O)Cn1c(C)c(C)sc1=O)c1ccc(F)c(F)c1,test_scaffolds
C=CCN(Cc1ccccc1)C(=O)C1CCCN(CC(F)(F)F)C1,test_scaffolds
CCc1ccsc1C(=O)Nc1cccnc1OC(C)C,test_scaffolds
CSc1cc(C(=O)Oc2ccc(NC(=O)C3CC3)cc2)ccn1,test_scaffolds
CC(C)(CNC(=O)C1CCCN1C(=O)Cc1cccs1)C(N)=O,test_scaffolds
CSc1cc(C(=O)Nc2cc(Cl)ccc2-n2cccn2)ccn1,test_scaffolds
CCCCCCC(=O)N1CCCC(C(=O)Nc2cccc(C)n2)C1,test_scaffolds
Cc1cccc(OCCC(=O)Nc2ccc(-n3cncn3)c(F)c2)c1,test_scaffolds
CCc1cc(C(=O)Nc2ccc(-n3cncn3)c(F)c2)[nH]n1,test_scaffolds
O=C(CCc1cccnc1)Nc1ccc(-c2cn3cccnc3n2)cc1,test_scaffolds
NC(=O)C1(NC(=O)c2cc3ccccc3c(=O)[nH]2)CCCCC1,test_scaffolds
NC(=O)C1(NC(=O)c2csnn2)CCCCC1,test_scaffolds
NC(=O)C1(NC(=O)c2cc3c(ccc4ccccc43)[nH]2)CCCCC1,test_scaffolds
Cc1cc2cc(C(=O)NCC3(O)CCCCC3)ccc2o1,test_scaffolds
CC(C)c1nc(CN(C)C2Cc3ccccc3C2)co1,test_scaffolds
CC(C)(C)C(NC(=O)C1CCC(C(N)=O)CC1)c1cccs1,test_scaffolds
c1cc2cc(-c3ccc(N4CCCC4)nn3)ccc2[nH]1,test_scaffolds
Cc1nn(C)c(C)c1CN(CCO)C(=O)c1c(C)nc2sccn12,test_scaffolds
Cc1ccc2nc(COCC(=O)NCc3ccsc3)[nH]c2c1,test_scaffolds
Cn1nc(C(=O)NC2(C(N)=O)CCCC2)c2c1CCCC2,test_scaffolds
Cc1cnc(CNC(=O)c2cnc(N3CCOCC3)nc2)cn1,test_scaffolds
Cc1nc(CNC(=O)C2CCN(c3cc(F)cc(F)c3)C2=O)oc1C,test_scaffolds
Cc1ccc(N2CCC(C(=O)NCc3nc(C)c(C)o3)C2=O)cc1,test_scaffolds
Cc1ccc(N2CCC(C(=O)NCc3nc(C)c(C)o3)C2=O)cc1C,test_scaffolds
COC(=O)Cc1csc(NC(=O)c2cc(C)nn2C)n1,test_scaffolds
COC(=O)Cc1csc(NC(=O)c2cc(CC(C)C)n[nH]2)n1,test_scaffolds
COC(=O)Cc1csc(NC(=O)c2cc(C(C)(C)C)n[nH]2)n1,test_scaffolds
O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(N2CCCCC2)cn1,test_scaffolds
CC(=O)c1cc(C(=O)Nc2ccc(N3CCCCC3)cn2)n(C)c1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)Nc1ccc(N2CCCCC2)cn1,test_scaffolds
O=C(Nc1ccc(N2CCCCC2)cn1)c1cccnc1-n1cccn1,test_scaffolds
O=C(Nc1nc(C2CC2)cs1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2nc(C3CC3)cs2)[nH]n1,test_scaffolds
CN(C)c1ccc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)cn1,test_scaffolds
CCc1cc(C(=O)Nc2cccnc2N2CCOCC2)[nH]n1,test_scaffolds
O=C(NC1CCN(c2ccccc2)CC1)c1cccnc1-n1cccn1,test_scaffolds
CC(C)(C)NC(=O)c1ccccc1NC(=O)C1CCC(C(N)=O)CC1,test_scaffolds
COc1ccc(NC(C)=O)c(NC(=O)CCOc2cccc(C)c2)c1,test_scaffolds
CCc1cc(C(=O)N(C2CC2)C(C)c2ccco2)[nH]n1,test_scaffolds
Cc1ccc(C)c(-c2n[nH]cc2CN2CCCC(c3ccncn3)C2)c1,test_scaffolds
O=C1NCCN(C(=O)c2c[nH]c3ccc(F)cc3c2=O)C1CCO,test_scaffolds
CC(NC(=O)Nc1ccccc1CCC(=O)N(C)C)C1=CCCCC1,test_scaffolds
O=C1OCC2(CCN(Cc3nc4c(s3)CCCC4)CC2)O1,test_scaffolds
O=C(c1cccn1C1CC1)N1CCN(c2ncccn2)CC(O)C1,test_scaffolds
COc1ccc(-c2cc(CO)ccn2)c(-n2nc(C)cc2C)c1,test_scaffolds
CC1(O)CCN(C(=O)c2cnoc2-c2ccccc2)CC1O,test_scaffolds
CCc1cc(C(=O)Nc2ccc(-n3nccc3C(F)(F)F)cc2)[nH]n1,test_scaffolds
CC(C)Oc1ccc(C#N)cc1NC(=O)C1CCC(C(N)=O)CC1,test_scaffolds
CCN(C(=O)c1[nH]nc2c1CCCC2)C(C)c1ccc(C#N)cc1,test_scaffolds
O=C(Nc1cccc(N2CCCCC2)c1)c1cccnc1-n1cccn1,test_scaffolds
CN(C(=O)c1ccc(-n2cncn2)cc1)c1ccc(F)c(F)c1,test_scaffolds
Cc1cccc(OCCC(=O)N(C)c2ccc(F)c(F)c2)c1,test_scaffolds
CN(C(=O)C1CCC(C(N)=O)CC1)c1ccc(F)c(F)c1,test_scaffolds
CN(C(=O)c1cc(-c2cccs2)n[nH]1)c1ccc(F)c(F)c1,test_scaffolds
Cc1nn(C)c(C)c1-c1cc(C(=O)N(C)c2ccc(F)c(F)c2)[nH]n1,test_scaffolds
O=C(NC(CO)c1ccc(F)cc1)c1cccc2nccnc12,test_scaffolds
COc1c[nH]c(C(=O)NCC2CCc3ccccc3O2)cc1=O,test_scaffolds
Cc1nc(C2CC2)ncc1C(=O)NCc1ccon1,test_scaffolds
COc1ccc(-c2nccc(N3CCC(O)C3)n2)c(-n2cccn2)c1,test_scaffolds
COCC1CCCN1C(=O)CCn1c(C)cccc1=O,test_scaffolds
CCCc1nc(C(=O)N2CCCC2COC)cs1,test_scaffolds
COc1cc(C)ccc1NC(=O)CN1CCCS1(=O)=O,test_scaffolds
Cc1nc(CC(=O)Nc2ccc3c(c2)OCC(=O)N3)cs1,test_scaffolds
O=C1COc2cc(NC(=O)c3cc4c(s3)CCC4)ccc2N1,test_scaffolds
CCc1sc(C(=O)Nc2ccc3c(c2)OCC(=O)N3)cc1C,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)Nc1ccc2c(c1)OCC(=O)N2,test_scaffolds
CCCc1cc(C(=O)Nc2ccc3c(c2)OCC(=O)N3)sc1C,test_scaffolds
Cc1cc(C(=O)Nc2ccc3c(c2)OCC(=O)N3)sc1C,test_scaffolds
CCc1cc(C(=O)Nc2ccc3c(c2)OCC(=O)N3)sc1C,test_scaffolds
Cc1nc(C)c(C(=O)Nc2ccc3c(c2)OCC(=O)N3)s1,test_scaffolds
Cc1ccsc1C(=O)Nc1ccc2c(c1)OCC(=O)N2,test_scaffolds
Cc1ccc(C(=O)Nc2ccc3c(c2)OCC(=O)N3)s1,test_scaffolds
O=C1COc2cc(NC(=O)c3ccccn3)ccc2N1,test_scaffolds
O=C(CCc1ccsc1)Nc1ccc2c(c1)OCC(=O)N2,test_scaffolds
O=C1COc2cc(NC(=O)c3ccc4ccccc4c3O)ccc2N1,test_scaffolds
Cn1cc(C(=O)Nc2ccc3c(c2)OCC(=O)N3)cn1,test_scaffolds
O=C1COc2cc(NC(=O)c3cc4ccccc4cc3O)ccc2N1,test_scaffolds
O=C1COc2cc(NC(=O)c3cc(Cl)ccn3)ccc2N1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)Nc1ccc2c(c1)OCC(=O)N2,test_scaffolds
Cc1nn(C)c2sc(C(=O)Nc3ccc4c(c3)OCC(=O)N4)cc12,test_scaffolds
Cc1cccc(C(=O)Nc2ccc3c(c2)OCC(=O)N3)n1,test_scaffolds
O=C1COc2cc(NC(=O)c3ccc4c(c3)CCO4)ccc2N1,test_scaffolds
CC(C)c1nc(CC(=O)Nc2ccc3c(c2)OCC(=O)N3)cs1,test_scaffolds
Cc1ncsc1C(=O)Nc1ccc2c(c1)OCC(=O)N2,test_scaffolds
O=C1COc2cc(NC(=O)c3ccccc3-n3cccn3)ccc2N1,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc3c(c2)OCC(=O)N3)cn1,test_scaffolds
O=C(Cc1ccccc1Cl)Nc1ccccc1N1CCC(O)CC1,test_scaffolds
COc1ccccc1CC(=O)Nc1ccccc1N1CCC(O)CC1,test_scaffolds
O=C(Cc1ccc(Cl)cc1)Nc1ccccc1N1CCC(O)CC1,test_scaffolds
Cc1ccccc1CC(=O)Nc1ccccc1N1CCC(O)CC1,test_scaffolds
O=C(CCC1CCCCC1)Nc1ccccc1N1CCC(O)CC1,test_scaffolds
COc1ccc(CC(=O)Nc2ccccc2N2CCC(O)CC2)cc1,test_scaffolds
CC(C)N1CC(C(=O)Nc2ccccc2N2CCC(O)CC2)CC1=O,test_scaffolds
CCN1CC(C(=O)Nc2ccccc2N2CCC(O)CC2)CC1=O,test_scaffolds
O=C(Nc1ccccc1N1CCC(O)CC1)c1cccc2c1OCO2,test_scaffolds
O=C(Cn1c(=O)oc2ccccc21)N(CC1CCCCC1)C1CC1,test_scaffolds
CN(Cc1cc(-c2cccs2)n[nH]1)C(=O)c1cn2ccccc2n1,test_scaffolds
N#Cc1cccc(-c2cncc(C(=O)N3CCCC3)n2)c1,test_scaffolds
Cc1cccc(CNC(=O)CCCc2cn[nH]c2)c1,test_scaffolds
Cc1cc(-n2nc(C)nc2-c2cc(C)nc(C)n2)ccn1,test_scaffolds
CCOC(=O)c1ccc(NC(=O)NCc2cnc(SC)n2C)cc1,test_scaffolds
NS(=O)(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,test_scaffolds
COCc1ccc(C(=O)NCc2cc(C)nn2C)s1,test_scaffolds
Cc1cc(NC(=O)N2CC3C4CCC(O4)C3C2)n(C2CCCCC2)n1,test_scaffolds
CC1CCCC(CNC(=O)CCn2cnc3ccccc32)C1,test_scaffolds
COc1c(Cl)cccc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
COc1c(Cl)cccc1NC(=O)C1CCC(C(N)=O)CC1,test_scaffolds
COc1ccc(NC(=O)CCc2c(C)n[nH]c2C)c2cccnc12,test_scaffolds
COc1ccc2[nH]cc(C3CCN(C(=O)C4CCC(=O)N4)CC3)c2c1,test_scaffolds
O=C(CCn1cnc2ccccc21)NC1CCc2c(Cl)cccc21,test_scaffolds
COC(=O)c1ccc(C(=O)NC2CCc3c(Cl)cccc32)nc1,test_scaffolds
CC(=O)c1cc(CC(=O)N(CCO)Cc2nccs2)cs1,test_scaffolds
O=C(CCCc1cn[nH]c1)NCc1ccc(F)c(F)c1,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)C1CCC(C(N)=O)CC1,test_scaffolds
CCCN(C(=O)C1CCCN(C(N)=O)C1)C1CCc2ccccc2C1,test_scaffolds
CC(NC(=O)c1cc(-c2ccncc2)on1)c1ccc(F)c(Cl)c1,test_scaffolds
COc1ccc2nc(C(=O)N(C)CCC(F)(F)F)ccc2c1,test_scaffolds
CCOC(=O)C1(NC(=O)Cc2ccc(NC(C)=O)cc2)CCCC1,test_scaffolds
CCOC(=O)C1(NC(=O)CCn2ccccc2=O)CCCC1,test_scaffolds
Cc1n[nH]c(C)c1CCC(=O)NC1(c2ccc(Cl)cc2)CCC1,test_scaffolds
COc1ccc(-c2cncc(C(=O)N3CCCC3)n2)cc1Cl,test_scaffolds
COCc1ccc(C(=O)NCCSc2ccccn2)s1,test_scaffolds
c1ccc2nc(-n3nc(C4CCOC4)nc3C3CC3)cnc2c1,test_scaffolds
Cc1ccc(CN2CCN(Cc3[nH]nc(C)c3Cl)CC2=O)cc1,test_scaffolds
COCC(c1ccccn1)N(C)C(=O)CCc1ccncc1,test_scaffolds
Cc1n[nH]c(C2CCCN2CC2=Cc3cc(Cl)ccc3OC2)n1,test_scaffolds
CCc1nc(C)c(C(=O)N(Cc2cccnc2)Cc2ccsc2)o1,test_scaffolds
COc1cc(-c2ccnc(OC)c2C#N)cc(OC)c1OC,test_scaffolds
NC(=O)c1cc2c(nc1-c1cccc(CN3CCOCC3)c1)CCC2,test_scaffolds
Cc1ncc(CNC(=O)c2nn(-c3cccc(Cl)c3)nc2C)s1,test_scaffolds
Cc1ncc(CNC(=O)c2cc(-c3cccnc3)on2)s1,test_scaffolds
Cc1ncc(CNC(=O)CCOc2ccccc2F)s1,test_scaffolds
COc1ccccc1OCCC(=O)NCc1cnc(C)s1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)NCc2cnc(C)s2)c1,test_scaffolds
Cc1ccc(S(=O)(=O)CCC(=O)NCc2cnc(C)s2)cc1,test_scaffolds
Cc1ncc(CNC(=O)CS(=O)(=O)c2ccc(Cl)cc2)s1,test_scaffolds
Cc1cccc(OCCC(=O)NCc2cnc(C)s2)c1,test_scaffolds
Cc1ncc(CNC(=O)C2CCCN2C(=O)OC(C)(C)C)s1,test_scaffolds
Cc1ncc(CNC(=O)CCOc2ccccc2)s1,test_scaffolds
COc1ccc(OCCC(=O)NCc2cnc(C)s2)cc1,test_scaffolds
Cc1ncc(CNC(=O)CCOc2ccc(F)cc2)s1,test_scaffolds
Cc1ncc(CNC(=O)CSc2nc(C)c(C)c(C)c2C#N)s1,test_scaffolds
Cc1nc(CC(=O)NCc2cnc(C)s2)cs1,test_scaffolds
Cc1ncc(CNC(=O)CCc2c(C)n[nH]c2C)s1,test_scaffolds
Cc1ncc(CNC(=O)c2cc(C)n(C(C)C)c2C)s1,test_scaffolds
Cc1ncc(CNC(=O)c2ccccc2COc2ccccc2)s1,test_scaffolds
Cc1ncc(CNC(=O)c2oc3ccccc3c2COC(C)C)s1,test_scaffolds
Cc1nc(-c2c[nH]c(C(=O)NCc3cnc(C)s3)c2)cs1,test_scaffolds
Cc1ncc(CNC(=O)C2CCCN2C(=O)C(C)C)s1,test_scaffolds
Cc1ncc(CNC(=O)c2ccc3c(c2)Cc2ccccc2-3)s1,test_scaffolds
Cc1ncc(CNC(=O)CCN2C(=O)C(C)Oc3ccccc32)s1,test_scaffolds
CCn1c(C)cc(C(=O)NCc2cnc(C)s2)c1C,test_scaffolds
Cc1ncc(CNC(=O)CSc2ccc(C(F)(F)F)cn2)s1,test_scaffolds
Cc1ncc(CNC(=O)C2CCN(c3ncccn3)CC2)s1,test_scaffolds
Cc1ncc(CNC(=O)C2CCCCN2S(C)(=O)=O)s1,test_scaffolds
Cc1ncc(CNC(=O)CCc2c(C)nn(C)c2C)s1,test_scaffolds
COC(=O)c1c(CC(=O)NCc2cnc(C)s2)[nH]c(C(C)=O)c1C,test_scaffolds
Cc1ncc(CNC(=O)CCCNC(=O)NC2CCCCC2)s1,test_scaffolds
Cc1ncc(CNC(=O)CCc2c(C)nn(CCC#N)c2C)s1,test_scaffolds
Cc1ncc(CNC(=O)c2scnc2C)s1,test_scaffolds
Cc1ncc(CNC(=O)CCOc2ccc(Cl)cc2)s1,test_scaffolds
Cc1ncc(CNC(=O)Cc2noc3ccccc23)s1,test_scaffolds
Cc1ncc(CNC(=O)Cc2csc(NC(=O)C(C)C)n2)s1,test_scaffolds
Cc1ncc(CNC(=O)c2cncn2-c2ccccc2)s1,test_scaffolds
Cc1ccc(OCCC(=O)NCc2cnc(C)s2)c(C)c1,test_scaffolds
Cc1ncc(CNC(=O)CCOc2ccccc2Cl)s1,test_scaffolds
Cc1ncc(CNC(=O)CCOc2ccc(C)c(C)c2)s1,test_scaffolds
Cc1cc(C)cc(OCCC(=O)NCc2cnc(C)s2)c1,test_scaffolds
Cc1ncc(CNC(=O)CCOc2cccc(Cl)c2)s1,test_scaffolds
Cc1ncc(CNC(=O)c2ccc(Oc3ccccc3)nc2)s1,test_scaffolds
Cc1ncc(CNC(=O)CCOc2ccc(F)cc2Cl)s1,test_scaffolds
COc1cccc2cc(C(=O)NCc3cnc(C)s3)oc12,test_scaffolds
Cc1ncc(CNC(=O)c2cc3ccccc3o2)s1,test_scaffolds
COc1ccc2oc(C(=O)NCc3cnc(C)s3)c(C)c2c1,test_scaffolds
CCCS(=O)(=O)N1CCCC1C(=O)NCc1cnc(C)s1,test_scaffolds
Cc1ncc(CNC(=O)c2cc(C)n(C3CCCCC3)c2C)s1,test_scaffolds
Cc1ncc(CNC(=O)CN(C)C(=O)c2cccs2)s1,test_scaffolds
Cc1ncc(CNC(=O)CCOc2cccc(C)c2C)s1,test_scaffolds
Cc1ncc(CNC(=O)CCOc2ccc(Cl)c(Cl)c2)s1,test_scaffolds
CCCS(=O)(=O)N1CCCCC1C(=O)NCc1cnc(C)s1,test_scaffolds
Cc1ncc(CNC(=O)CCOc2ccc(Cl)cc2Cl)s1,test_scaffolds
Cc1ncc(CNC(=O)CCOc2cccc(Cl)c2Cl)s1,test_scaffolds
Cc1ncc(CNC(=O)C(C)S(=O)(=O)c2ccc(F)cc2)s1,test_scaffolds
COc1cc(-c2ccccc2)sc1C(=O)NCc1cnc(C)s1,test_scaffolds
Cc1ncc(CNC(=O)CCc2cnn(C)c2)s1,test_scaffolds
CCCC(=O)N1CCCC1C(=O)NCc1cnc(C)s1,test_scaffolds
Cc1ncc(CNC(=O)Cn2c(C)c(C)sc2=O)s1,test_scaffolds
CCc1nc(CC(=O)NCc2cnc(C)s2)cs1,test_scaffolds
Cc1ccc2oc(C(=O)NCc3cnc(C)s3)cc2c1,test_scaffolds
Cc1ncc(CNC(=O)c2oc3c(C)cccc3c2C)s1,test_scaffolds
CC(=O)NC(C)C(=O)N(C1CC1)C(C)c1ccc2ccccc2c1,test_scaffolds
Cc1ccc2c(c1)CCCN2CCCN1CCOCC1,test_scaffolds
c1csc(CN(CCCN2CCOCC2)C2CC2)c1,test_scaffolds
c1ccc(C2c3cccn3CCN2CCCN2CCOCC2)cc1,test_scaffolds
COc1cccc2c1N(CCCN1CCOCC1)CCC2,test_scaffolds
Fc1ccc2c(c1)CCCN2CCCN1CCOCC1,test_scaffolds
CC1CCN(CCCN2CCOCC2)c2ccccc21,test_scaffolds
COC(=O)c1cccc2c1CCCN2CCCN1CCOCC1,test_scaffolds
CC(=O)N(C)CC(=O)N1CCN(C(C#N)c2ccccc2)CC1,test_scaffolds
Cc1ccc(C)c2c(C)c(C(=O)NCCCC(=O)NC3CC3)oc12,test_scaffolds
CCN(CC(C)C#N)C(=O)c1[nH]nc2c1CCCC2,test_scaffolds
CCN(CC(C)C#N)C(=O)c1cnc2cc(C)ccn2c1=O,test_scaffolds
Cc1n[nH]c(C)c1CCC(=O)NC1(c2ccccc2)CCC1,test_scaffolds
NS(=O)(=O)c1ccc(C(=O)NC2(c3ccccc3)CCC2)o1,test_scaffolds
CC(=O)N(C)CC(=O)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
CC(=O)N(C)CC(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
Cc1ncc(CNC(=O)c2oc3c(C)ccc(C)c3c2C)s1,test_scaffolds
CC(=O)N(C)CC(=O)N(C1CC1)C(C)c1ccc2ccccc2c1,test_scaffolds
COc1ccc(OCCCNC(=O)c2cnn(C)c2)cc1,test_scaffolds
COc1ccc(OCCCNC(=O)c2c(C)nn(C)c2C)cc1,test_scaffolds
COc1ccc(OCCCNC(=O)c2cnn(C)c2C)cc1,test_scaffolds
CC(=O)c1c[nH]c(C(=O)NCc2cccc(OCC(C)C)c2)c1,test_scaffolds
CC(C)COc1cccc(CNC(=O)c2cccn2C)c1,test_scaffolds
O=C(CCCc1cn[nH]c1)NCc1ccc(C(F)(F)F)cc1F,test_scaffolds
CC1(C)CC2CC(C)(CN2C(=O)c2cccc3nccnc23)C1,test_scaffolds
Cc1cc(C(=O)N2CCC3(CCO3)CC2)cc(S(N)(=O)=O)c1C,test_scaffolds
CSc1ccc2c(c1)CCN(C(=O)c1cn3cccnc3n1)C2,test_scaffolds
O=C(c1ccccc1-c1nc[nH]n1)N1CCCC1c1ccccc1,test_scaffolds
Cc1nnc(SCCCNC(=O)c2cnc(C3CC3)nc2C)s1,test_scaffolds
Cc1nc(C)c(CC(=O)NCc2csc(N3CCCC3)n2)s1,test_scaffolds
O=C(NCC1CCC(c2nc3ccccc3[nH]2)CC1)C1CCOC1,test_scaffolds
Cc1[nH]nc(CCC(=O)NCC(=O)Nc2nccs2)c1C,test_scaffolds
CC(C)N1CCOC(CC(=O)NCCCc2ccc(Cl)cc2)C1,test_scaffolds
CCc1n[nH]cc1C(=O)NCC(O)COc1ccc(Cl)c(C)c1,test_scaffolds
Cn1c(=O)c(C(=O)N2CCNC(c3ccccc3)C2)cc2ccccc21,test_scaffolds
Cc1cc(CC(C)NC(=O)Nc2ccnn2C2CCCCC2)[nH]n1,test_scaffolds
Cn1c(C(=O)N2CCCC2c2ccco2)cc(=O)n(C)c1=O,test_scaffolds
CC(C)(O)C#Cc1ccc(CN2CCCC(c3ccncn3)C2)cc1,test_scaffolds
CN(Cc1ccccc1C(F)(F)F)C(=O)c1cccc2nccnc12,test_scaffolds
CN(CC1(CO)CC1)C(=O)Nc1ccc(-c2cccc(F)c2)cc1,test_scaffolds
O=C(CN1CCCCC1=O)NCc1ccc(F)cc1Cl,test_scaffolds
O=C(NCC1=CCCCC1)c1cc(C(F)(F)F)n[nH]1,test_scaffolds
CC(C)COc1cc(F)cc(-c2cncc(C(=O)N3CCCC3)n2)c1,test_scaffolds
CCc1cc(CN2CCOc3ccc(Cl)cc3C2)[nH]n1,test_scaffolds
Cc1cccc(=O)n1CCC(=O)N(Cc1ccc2[nH]ccc2c1)C1CC1,test_scaffolds
COCCN(Cc1cnn(C)c1)C(=O)c1c(C)nc2cc(C)ccn12,test_scaffolds
CCOCc1cc(CN2CCCC(c3ccncn3)C2)ccc1OC,test_scaffolds
CCCN(C(=O)C1CCCCO1)C1Cc2ccccc2C1,test_scaffolds
CCOCC1(CNC(=O)c2ncoc2C)CCC1,test_scaffolds
Nc1cccc(-c2cncc(C(=O)N3CCCC3)n2)c1,test_scaffolds
CC1(C)CC1C(=O)NCc1cc(F)ccc1C(F)(F)F,test_scaffolds
N#Cc1ccc(NC(=O)N2CC(CO)C(CO)C2)c2ccccc12,test_scaffolds
O=C(CCN1CCCCC1=O)NCCNC(=O)c1ccc(F)cc1,test_scaffolds
O=C(Cn1cccnc1=O)NCCS(=O)(=O)c1ccc(F)cc1,test_scaffolds
O=C(CCc1n[nH]c2c1CCCC2)NCc1ccoc1,test_scaffolds
Cc1cc(CNC(=O)CC2CN(C(C)C)CCO2)n(C)n1,test_scaffolds
CCOc1ccc(CCNC(=O)Nc2cnns2)cc1,test_scaffolds
Cc1cc(C)n(C2CCN(CC(C)(C)CN3CCOCC3)C2)n1,test_scaffolds
O=C(c1ccnc(-c2ccc(-n3cccn3)cc2)c1)N1CCOCC1,test_scaffolds
CCCN(C(=O)Cn1cccnc1=O)C1Cc2ccccc2C1,test_scaffolds
COc1cc(CN2CCCC(c3ccncn3)C2)cc2c1OCO2,test_scaffolds
Cc1ncc(C(=O)N2CCc3sccc3C2)c(C)n1,test_scaffolds
CCOCC1(CNC(=O)c2cnc(C)c(C)c2)CCC1,test_scaffolds
O=C(c1cncc(-c2ccc(CO)cc2)n1)N1CCCC1,test_scaffolds
O=C(c1cnc2c(c1)CCCC2)N1CC2CC(C1)c1cccc(=O)n1C2,test_scaffolds
CCCN1C(=O)C2CCC1CN(C(=O)CCCc1cn[nH]c1)C2,test_scaffolds
Cc1ccc2nc(C(=O)N(Cc3cocn3)Cc3cocn3)cn2c1,test_scaffolds
c1cncc(C2CN(Cc3cccc4nonc34)CCO2)c1,test_scaffolds
CCn1ncnc1C(C)Nc1nccc(-c2ccccn2)n1,test_scaffolds
COc1c[nH]c(C(=O)NC(C)c2ccc3c(c2)CCCC3)cc1=O,test_scaffolds
CC(=O)N1CCN(C(=O)Cc2cnc(C)[nH]c2=O)CC(O)C1,test_scaffolds
CCC(c1ccccn1)N(C)C(=O)c1nc(-c2ccccc2)[nH]c1C,test_scaffolds
COc1ccccc1CCCNC(=O)C1CC(=O)OC12CCCCC2,test_scaffolds
Cc1ccc(CN(CCO)C(=O)C2CCOC(C)(C)C2)s1,test_scaffolds
O=C(NCCCOC1CCCCC1)c1cc(-c2ccncc2)n[nH]1,test_scaffolds
O=C(NC(c1cccnc1)C(F)(F)F)c1ccc(-n2cnnc2)nc1,test_scaffolds
CCn1nc(C2CCOC2)nc1-c1ccc2c(c1)N(C)C(=O)CO2,test_scaffolds
CC(=O)NCc1ncnn1-c1cccc2ccccc12,test_scaffolds
O=C(NCC(O)c1ccc(Cl)cc1)c1ccccc1-c1nc[nH]n1,test_scaffolds
CN(CCn1ccc2ccccc21)C(=O)c1cccc(-c2cn[nH]c2)c1,test_scaffolds
O=C(c1cncc(-c2cccc(C(F)(F)F)c2F)n1)N1CCCC1,test_scaffolds
O=C(CN1CCCCC1=O)NCc1cccc(OC(F)(F)F)c1,test_scaffolds
Cc1[nH]nc(CCC(=O)N2CCc3sccc3C2)c1C,test_scaffolds
CCCc1cc(C(=O)N2CCC3(CC2)OCCCC3OC)[nH]n1,test_scaffolds
O=C(NCc1csc(N2CCCC2)n1)c1cc(C(F)(F)F)n[nH]1,test_scaffolds
COc1cccc(OCC(O)CNC(=O)c2ccc3nnnn3c2)c1,test_scaffolds
c1cncc(-c2ccnc(NCCc3noc(C4CCCC4)n3)n2)c1,test_scaffolds
O=c1cc(C2CCCN(c3nccc(-c4ccccn4)n3)C2)nc[nH]1,test_scaffolds
O=C(c1cnc2c(c1)CCCC2)N1Cc2cnn(CCO)c2C1,test_scaffolds
O=C(c1cccc2nccnc12)N1CCCC2(CCCO2)CC1,test_scaffolds
NC(=O)C1(c2nc(C3CCOC3)nn2-c2cccc3cccnc23)CC1,test_scaffolds
O=C(c1ccnc(-c2cncnc2)c1)N1CCCCC1,test_scaffolds
O=C(NC1c2ccccc2CC1O)c1ccccc1-c1nc[nH]n1,test_scaffolds
Cc1ccn2cc(C(=O)N(Cc3c(C)nn(C)c3C)C3CC3)nc2c1,test_scaffolds
CCOC(=O)c1nc[nH]c1C(=O)N1CCCC1c1ccco1,test_scaffolds
CCc1n[nH]cc1C(=O)NC1(COC)CCCC1,test_scaffolds
COCCc1nc(Cn2cnc3ccccc32)n(-c2cccc(C)n2)n1,test_scaffolds
O=C(CC(F)(F)F)N1CCn2nc(Cc3ccccc3)cc2C1,test_scaffolds
CCCOC(C)C(=O)N1CCn2nc(Cc3ccccc3)cc2C1,test_scaffolds
O=C(CCc1n[nH]c2c1CCCC2)NCC1CCCO1,test_scaffolds
CCc1nnc(CNC(=O)Nc2cc3c(cc2C)OCCO3)s1,test_scaffolds
COCCN(Cc1ccsc1)C(=O)c1cnc2sccn2c1=O,test_scaffolds
Clc1ccc2c(c1)C=C(c1nc(C3CCOC3)n[nH]1)CO2,test_scaffolds
COCCCN(Cc1ccc(F)cc1)C(=O)C1CC1(C)C,test_scaffolds
Cc1n[nH]c(C)c1CC(=O)NCC1CCc2ccccc2O1,test_scaffolds
Cc1ocnc1C(=O)N(C)CCCOc1ccccc1Cl,test_scaffolds
CN(CCSc1ccccc1)C(=O)c1ccc2ncsc2c1,test_scaffolds
O=C(c1ccnc(-c2ccncc2)c1)N1CCCCC1,test_scaffolds
Cc1cnc(CNC(=O)c2cc(C)c(C)c(S(N)(=O)=O)c2)cn1,test_scaffolds
CCOCCN1CCN(C(=O)C2CCOc3ccccc3C2)CC1,test_scaffolds
O=C(NCCc1ccccc1OC(F)(F)F)C1CCOC1,test_scaffolds
O=C(NCc1cc(F)ccc1F)C(c1cccnc1)N1CCCC1,test_scaffolds
CC(NC(=O)c1cc(=O)nc2sccn12)C1=CCCCC1,test_scaffolds
O=C(NCCN1CCc2ccccc21)c1cnc(N2CCCC2)nc1,test_scaffolds
Cc1ccnc(C(NC(=O)Cn2cccnc2=O)C2CC2)c1,test_scaffolds
COCC(C)(C)C(=O)N(Cc1ccccc1C)CC1CCCO1,test_scaffolds
CNC(=O)c1[nH]nc2c1CN(Cc1coc(-c3ccccc3)n1)CC2,test_scaffolds
COCC1(NC(=O)Cn2ccccc2=O)CCCC1,test_scaffolds
CC(C)n1cc(NC(=O)NCCc2nc3ccccc3o2)cn1,test_scaffolds
Cc1nc(C)c(CC(=O)NC(C)C2=CCCCC2)s1,test_scaffolds
O=C(CCCc1cn[nH]c1)N1CCCC(c2cc(=O)[nH]cn2)C1,test_scaffolds
CC(=O)N1CCN(C(=O)Cn2ccc3ccccc32)CC(O)C1,test_scaffolds
COc1cccc(C2CCN2C(=O)Cn2nc(C)c(C)c2C)c1,test_scaffolds
CCOc1ccc2nc(CN(C)C(C)Cc3cnccn3)ccc2c1,test_scaffolds
Cc1nn(CC(=O)N(Cc2ccccn2)Cc2ccco2)c(C)c1C,test_scaffolds
Cc1nc(N(C)C)ncc1C(=O)N1CC2C3CCC(C3)C2C1,test_scaffolds
COCC1(C(=O)NC(c2cccnc2)c2ccc(C)cc2C)CCC1,test_scaffolds
Fc1cccc(Cl)c1CN1CCCC(c2ccncn2)C1,test_scaffolds
CC(Cc1ccsc1)NC(=O)CCc1n[nH]c2c1CCCC2,test_scaffolds
O=C(NC(c1ccccn1)C(F)(F)F)c1c[nH]nn1,test_scaffolds
CCc1cc(CC)c(NC(=O)NCc2noc(C3CC3)n2)c(CC)c1,test_scaffolds
CCSc1ncc(CN(C)CCN2CCCCC2=O)cn1,test_scaffolds
COc1c[nH]c(C(=O)N2CCCC2c2ccccc2C)cc1=O,test_scaffolds
O=C(C1CCCCn2nnnc21)N1CCN(c2nccs2)CC1,test_scaffolds
CC1(O)CCN(C(=O)CCc2n[nH]c3c2CCCC3)CC1O,test_scaffolds
O=C(NCCCn1nnc2ccccc21)c1cc(-c2ccncc2)n[nH]1,test_scaffolds
O=C(C1CCOC1)N1CCN(c2ccc(F)c(Cl)c2)CC1,test_scaffolds
O=C(NCCCc1ccc(O)cc1)c1ccccc1-c1ncc[nH]1,test_scaffolds
O=C(N1CCOCC1)N1CCN(c2ncnc3[nH]cnc23)CC(O)C1,test_scaffolds
O=C(c1cnc(N2CCCC2)nc1)N1CCCC1c1ccccc1,test_scaffolds
COCc1ccc(C(=O)NCCSc2nc3ccccc3o2)s1,test_scaffolds
Cc1nc(C2CC2)ncc1C(=O)NCc1ccsc1,test_scaffolds
CCc1nc(C)sc1CNC(=O)Nc1cc(C2CC2)nn1C,test_scaffolds
O=C(C1CCOC1)N1CCN(Cc2ccco2)CC1,test_scaffolds
COCc1cc(-c2ccc(-n3cccn3)cc2)ncn1,test_scaffolds
Cc1ccsc1CN(C)C(=O)c1ccc(-n2cnnc2)nc1,test_scaffolds
COc1ccc(-c2cncc(C(=O)N3CCCC3)n2)c(C)c1,test_scaffolds
O=C(NCCNC(=O)c1cc(-c2ccccn2)n[nH]1)c1cccnc1,test_scaffolds
Cc1nnsc1CNC(=O)Nc1ccc(N2C(=O)CCC2C)cc1,test_scaffolds
CCN(Cc1nc2ccccc2[nH]1)C1COCC1O,test_scaffolds
O=C(NCCNC(=O)c1cn2ccsc2n1)c1ccc(F)cc1,test_scaffolds
CS(=O)(=O)N1CCN(C(=O)CCc2n[nH]c3c2CCCC3)CC1,test_scaffolds
Cc1cc(C(=O)N2CCNC(c3ccccc3)C2)cc(C)n1,test_scaffolds
Cc1ncc(C(C)C)c(-c2ccc3c(c2)OCCO3)n1,test_scaffolds
c1cnn(Cc2ncnn2-c2ccc3c(c2)OCCO3)n1,test_scaffolds
O=C(C1CCCCn2nnnc21)N1CC2CC=CCC2C1,test_scaffolds
Cc1ncncc1C(=O)NC1CCN(C(=O)NC2CCCCC2)CC1,test_scaffolds
COCC1(C(=O)NCc2cccc(OC)c2OC)CC1,test_scaffolds
CCOc1ncccc1CNC(=O)C1CCCCn2nnnc21,test_scaffolds
CCc1noc(CN(C(=O)c2ccc(-c3cc[nH]n3)cc2)C(C)C)n1,test_scaffolds
COC1CCCOC12CCN(C(=O)c1cc3ncccn3n1)CC2,test_scaffolds
COCCN(Cc1ccc(F)cc1)C(=O)C1CC1(C)C,test_scaffolds
Cc1nn(C)cc1CN1CCN(c2nc3ccccc3o2)CC1,test_scaffolds
Cc1cc(C)n(C(C)CNC(=O)c2ccc3nccnc3c2)n1,test_scaffolds
CCCN1C(=O)C2CCC1CN(C(=O)c1oc(CC)nc1C)C2,test_scaffolds
O=C1CC(C(=O)N2CCC(Oc3ncccn3)CC2)C2(CCCC2)O1,test_scaffolds
O=C(c1cncc(-c2cccc(O)c2)n1)N1CCCC1,test_scaffolds
Cc1nc(N(C)C)ncc1C(=O)N1CCc2ccc(F)cc2C1C,test_scaffolds
Cc1nc[nH]c1C(=O)NCCc1cc(F)cc(F)c1,test_scaffolds
O=C(NCCNc1cccnc1)c1c[nH]c(=O)c2ccccc12,test_scaffolds
CC1(O)CCN(C(=O)c2cccc(Oc3ccccc3)c2)CC1O,test_scaffolds
O=C(NCC1CCCO1)Nc1cc2c(cc1-n1ccnc1)OCCO2,test_scaffolds
Cc1nc(C2CC2)ncc1C(=O)NCCOCc1ccc(Cl)cc1,test_scaffolds
CN1CCN(C(=O)c2ccnc(C=CC(C)(C)C)c2)CC1,test_scaffolds
CSc1ccc(CN2CCCC(c3ccncn3)C2)cc1,test_scaffolds
CCCOc1ccc(Cl)cc1CNC(=O)CN1CCCCC1=O,test_scaffolds
Cc1cnc(CNC(=O)CCc2nc(-c3ccncc3)no2)cn1,test_scaffolds
CNc1ncccc1C(=O)N1CCN(Cc2ccoc2)C(CCO)C1,test_scaffolds
Cc1nc2ccccc2nc1CN(C)Cc1noc(C2CCC2)n1,test_scaffolds
CCc1cc(C(=O)N2CCCCC2CCc2cccs2)cc(=O)[nH]1,test_scaffolds
O=C(c1cnc(-c2cccnc2)nc1)N1CC(c2ccccn2)C1,test_scaffolds
Cc1cc2nc(C(=O)NCC(O)c3cccs3)cc(C)n2n1,test_scaffolds
Cc1cc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)no1,test_scaffolds
O=C(Cc1cccs1)Nc1cnc(-c2cccnc2)nc1,test_scaffolds
CCOc1ccc2nc(C(=O)NCC3CCCO3)cn2n1,test_scaffolds
CCOc1ccc2nc(C(=O)NC3CCCC3)cn2n1,test_scaffolds
O=C(c1cn2cc(Cl)ccc2n1)N1CCCCCC1,test_scaffolds
Cc1cccn2cc(C(=O)N3CCCCCC3)nc12,test_scaffolds
Cc1sc2ccn(C)c(=O)c2c1C(=O)NCC1CCCCC1,test_scaffolds
CCn1ccc2sc(C)c(C(=O)NCC3CCCCC3)c2c1=O,test_scaffolds
COc1ccc(-c2c(C(=O)N3CCCC3)nc3ccccn23)cc1,test_scaffolds
Cn1c(=O)n(C2CCN(C(=O)c3ccoc3)C2)c2ncncc21,test_scaffolds
CCCCS(=O)(=O)N1CCC(n2c(=O)[nH]c3cncnc32)C1,test_scaffolds
Cc1ccc(C(=O)N2CCC(n3c(=O)n(C)c4cncnc43)C2)s1,test_scaffolds
Cn1c(=O)n(C2CCN(C(=O)c3ccsc3)C2)c2ncncc21,test_scaffolds
COCCCNC(=O)N1CCC(n2c(=O)n(C)c3cncnc32)C1,test_scaffolds
Cn1c(=O)n(C2CCN(C(=O)NC3CCCC3)C2)c2ncncc21,test_scaffolds
COCCNC(=O)N1CCC(n2c(=O)n(C)c3cncnc32)C1,test_scaffolds
CCCS(=O)(=O)N1CCC(n2c(=O)n(C)c3cncnc32)C1,test_scaffolds
CCS(=O)(=O)N1CCC(n2c(=O)n(C)c3cncnc32)C1,test_scaffolds
CN(C)S(=O)(=O)N1CCC(n2c(=O)n(C)c3cncnc32)C1,test_scaffolds
Cn1c(=O)n(CC(=O)NCC2CCCO2)c2cncnc21,test_scaffolds
COCC(=O)N1CC(C)C(c2nc(-c3ccccc3)no2)C1,test_scaffolds
O=C(NC1CCCC1)N1CCC(c2nc(C3CC3)no2)C1,test_scaffolds
CCS(=O)(=O)N1CCC(c2nc(C3CC3)no2)C1,test_scaffolds
CCCCS(=O)(=O)N1CCC(c2nc(C3CC3)no2)C1,test_scaffolds
N#Cc1cccc(S(=O)(=O)N2CCC(c3nc(C4CC4)no3)C2)c1,test_scaffolds
N#Cc1ccc(S(=O)(=O)N2CCC(c3nc(C4CC4)no3)C2)cc1,test_scaffolds
CC(C)CC(=O)N1CC(C)C(c2nc(-c3cccnc3)no2)C1,test_scaffolds
CCCS(=O)(=O)N1CC(C)C(c2nc(-c3ccccc3)no2)C1,test_scaffolds
CCCCS(=O)(=O)N1CC(C)C(c2nc(-c3ccccc3)no2)C1,test_scaffolds
Cc1n[nH]c(C2CCCN2Cc2ccccc2C#N)n1,test_scaffolds
Cc1nc(C2CCCN2S(=O)(=O)c2c(C)noc2C)n[nH]1,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2n[nH]c(-c3ccccc3)n2)cc1,test_scaffolds
COc1ccccc1C(=O)N1CCCC1c1n[nH]c(-c2ccccc2)n1,test_scaffolds
COc1ccc(C(=O)N2CCCC2c2n[nH]c(-c3ccccc3)n2)cn1,test_scaffolds
CCn1ccc(C(=O)N2CCCC2c2n[nH]c(-c3ccccc3)n2)n1,test_scaffolds
Cc1cc(C(=O)N2CCCC2c2n[nH]c(-c3ccccc3)n2)nn1C,test_scaffolds
CC(C)c1n[nH]c(C2CCCN2C(=O)Cc2ccsc2)n1,test_scaffolds
Cc1noc(C)c1S(=O)(=O)N1CCCC1c1n[nH]c(C(C)C)n1,test_scaffolds
Cn1cnnc1C1CCCCN1C(=O)c1cc(-c2cccs2)n[nH]1,test_scaffolds
CCCn1cnnc1C1CCCCN1C(=O)c1ccncc1,test_scaffolds
O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1,test_scaffolds
O=C(Cc1cccnc1)N1CCCCC1c1nncn1CC1CC1,test_scaffolds
N#Cc1ccc(C(=O)N2CCCCC2c2nncn2CC2CC2)cc1,test_scaffolds
O=C(c1ccccc1)N1CCCCC1c1nncn1CC1CC1,test_scaffolds
O=C(NCc1ccco1)N1CCCCC1c1nncn1CC1CC1,test_scaffolds
c1ccc(Cn2cnnc2C2CCCCN2Cc2cccnc2)cc1,test_scaffolds
O=C(Cc1c[nH]c2ccccc12)N1CCc2c(nc[nH]c2=O)C1,test_scaffolds
Cn1cccc1C(=O)N1CCc2[nH]c3ccnn3c(=O)c2C1,test_scaffolds
O=C(c1n[nH]c2c1CCCC2)N1CCc2[nH]c3ccnn3c(=O)c2C1,test_scaffolds
Cn1cccc1C(=O)N1CC2CC(NC(=O)c3cccnc3)C1C2,test_scaffolds
O=C(NC1CC2CC1N(C(=O)c1ccoc1)C2)c1cccs1,test_scaffolds
Cn1cccc1C(=O)N1CC2CC1CC2NC(=O)c1ccccc1,test_scaffolds
CCn1nccc1C(=O)N1CC2CC1CC2NC(=O)c1ccccc1,test_scaffolds
O=C(c1ccoc1)N1CC2CC1CC2NS(=O)(=O)c1ccccc1,test_scaffolds
CS(=O)(=O)NC1CC2CC1CN2C(=O)c1ccsc1,test_scaffolds
CCOc1ncccc1CN(C)C(=O)CCc1c[nH]c2ccccc12,test_scaffolds
COc1ncccc1CN(C)C(=O)c1cccc2[nH]ccc12,test_scaffolds
COc1ncccc1CN(C)C(=O)CCc1c[nH]c2ccccc12,test_scaffolds
COc1ncccc1CN(C)C(=O)c1ccc2[nH]ccc2c1,test_scaffolds
CCOc1nccnc1NC1CCN(C(=O)Cc2cccs2)CC1,test_scaffolds
CCOc1nccnc1NC1CCN(C(=O)c2ccsc2)CC1,test_scaffolds
CCOc1nccnc1NC1CCN(C(=O)NCc2ccco2)CC1,test_scaffolds
CCCOc1nccnc1NC1CCN(C(=O)c2ccsc2)CC1,test_scaffolds
COCCNC(=O)N1CCC(c2nc(-c3ccccc3)no2)C1,test_scaffolds
CS(=O)(=O)N1CCC(c2nc(-c3ccccc3)no2)C1,test_scaffolds
CCS(=O)(=O)N1CCC(c2nc(-c3ccccc3)no2)C1,test_scaffolds
Cc1noc(COC2CCN(C(=O)c3ccccc3F)CC2)n1,test_scaffolds
Cc1noc(COC2CCN(C(=O)c3cccc(F)c3)CC2)n1,test_scaffolds
Cc1noc(COC2CCN(C(=O)Cc3cccnc3)CC2)n1,test_scaffolds
Cc1noc(COC2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1,test_scaffolds
Cc1noc(COC2CCN(C(=O)CCc3c(C)noc3C)CC2)n1,test_scaffolds
Cc1noc(COC2CCN(C(=O)NC3CCCCC3)CC2)n1,test_scaffolds
Cc1noc(COC2CCN(S(=O)(=O)c3cccnc3)CC2)n1,test_scaffolds
CC(C)c1noc(COC2CCN(C(=O)Cc3cccnc3)CC2)n1,test_scaffolds
O=C(c1ccco1)N1CCC(OCc2nc(C3CC3)no2)CC1,test_scaffolds
O=C(c1cccnc1)N1CCC(OCc2nc(C3CC3)no2)CC1,test_scaffolds
Cc1ccc(C(=O)N2CCC(OCc3nc(C4CC4)no3)CC2)cn1,test_scaffolds
CCOCC(=O)N1CCC(OCc2nc(-c3cccnc3)no2)CC1,test_scaffolds
COCC(=O)N1CCC(OCc2nc(-c3cccnc3)no2)CC1,test_scaffolds
CC(C)NC(=O)N1CCC(OCc2nc(-c3cccnc3)no2)CC1,test_scaffolds
CNC(=O)N1CCC(OCc2nc(-c3cccnc3)no2)CC1,test_scaffolds
CS(=O)(=O)N1CCC(OCc2nc(-c3cccnc3)no2)CC1,test_scaffolds
Cc1noc(COC2CCCN(C(=O)c3ccc4c(c3)OCO4)C2)n1,test_scaffolds
O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1,test_scaffolds
COCCc1noc(COC2CCCN(C(=O)c3ccco3)C2)n1,test_scaffolds
CNC(=O)N1CCCC(OCc2nc(-c3cccnc3)no2)C1,test_scaffolds
CS(=O)(=O)N1CCCC(OCc2nc(-c3cccnc3)no2)C1,test_scaffolds
COc1ccc(CCC(=O)NCC23CCCC2N(C)C(=O)CC3)cc1,test_scaffolds
COc1ccccc1CCC(=O)NCC12CCCC1N(C)C(=O)CC2,test_scaffolds
COc1cccc(CCC(=O)NCC23CCCC2N(C)C(=O)CC3)c1,test_scaffolds
Cc1cc(C(=O)NCC23CCCC2N(C)C(=O)CC3)nn1C,test_scaffolds
CCN1C(=O)CCC2(CNS(=O)(=O)c3cccnc3)CCCC12,test_scaffolds
CN1C(=O)CCC2(CN(C)S(=O)(=O)c3cccnc3)CCCC12,test_scaffolds
O=C(CCc1ccccc1)Nc1cccn2nc(C3CCC3)nc12,test_scaffolds
O=S(=O)(Cc1ccccc1)Nc1cccn2ncnc12,test_scaffolds
COc1ccc(C(=O)N2CCC(c3nc4cccnc4n3C)C2)cn1,test_scaffolds
O=c1ccc(CN2CCN(c3ccccc3F)CC2)cn1CC1CC1,test_scaffolds
O=c1ccc(CN2CCN(c3ccccc3)CC2)cn1CC1CC1,test_scaffolds
O=C(c1c[nH]c2ccccc12)N1CCCCC1c1nc(C2CC2)no1,test_scaffolds
CCC(C)(C)C(=O)N1CCC2(CC1)CN(C(C)=O)CC2CO,test_scaffolds
Cn1c(=O)c(NCCc2c[nH]c3ccccc23)nc2ccncc21,test_scaffolds
CC(C)n1c(=O)c(NC2CCCCCC2)nc2ccncc21,test_scaffolds
CC(C)n1c(=O)c(NCCc2c[nH]c3ccccc23)nc2ccncc21,test_scaffolds
NS(=O)(=O)c1ccc(CCNc2nc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
O=c1[nH]c(NCC(O)c2ccccc2)nc2ccccc12,test_scaffolds
COc1ccccc1CCNc1nc2ccccc2c(=O)[nH]1,test_scaffolds
O=c1[nH]c(NCc2ccc(-n3ccnc3)nc2)nc2ccccc12,test_scaffolds
CS(=O)(=O)N1CCC(Nc2nc3ccccc3c(=O)[nH]2)CC1,test_scaffolds
O=c1[nH]c(NCc2cn3cc(Cl)ccc3n2)nc2ccccc12,test_scaffolds
CCS(=O)(=O)N1CCC(Nc2nc3ccccc3c(=O)[nH]2)CC1,test_scaffolds
CC(C)C(=O)N1CCC(Nc2nc3ccccc3c(=O)[nH]2)CC1,test_scaffolds
O=c1[nH]c(NCC(O)c2ccccc2F)nc2ccccc12,test_scaffolds
O=c1[nH]c(NCC(O)c2ccc(F)cc2F)nc2ccccc12,test_scaffolds
COc1ccc(C(O)CNc2nc3ccccc3c(=O)[nH]2)cc1,test_scaffolds
O=C1CCCN1c1cccc(CNc2nc3ccccc3c(=O)[nH]2)c1,test_scaffolds
CC(C)(C)C(=O)N1CCC(Nc2nc3ccccc3c(=O)[nH]2)CC1,test_scaffolds
O=C(NCCNc1nc2ccccc2c(=O)[nH]1)c1cccs1,test_scaffolds
CCC(CC)C(=O)N1CCC(Nc2nc3ccccc3c(=O)[nH]2)CC1,test_scaffolds
O=c1[nH]c(NCCNc2cnccn2)nc2ccccc12,test_scaffolds
CC(C)CC(=O)N1CCC(Nc2nc3ccccc3c(=O)[nH]2)CC1,test_scaffolds
Cc1ccc(F)cc1C(=O)N1CCC(NC(=O)c2ccsc2)CC1,test_scaffolds
O=C(Nc1ccncc1)N(Cc1ccccc1F)C1CC1,test_scaffolds
CCOc1cc2c(cc1OCC)CN(C(=O)Nc1ccncc1)CC2,test_scaffolds
O=C(Nc1ccncc1)N1CCCN(C(=O)c2ccc(F)cc2)CC1,test_scaffolds
O=C(Nc1ccncc1)N1CCCN(C(=O)c2ccccc2F)CC1,test_scaffolds
O=C(Nc1ccncc1)N1CCCN(C(=O)c2cccc(F)c2)CC1,test_scaffolds
COc1ccc(OC)c(CN(C(=O)Nc2ccncc2)C2CC2)c1,test_scaffolds
O=C(Nc1ccncc1)Nc1cccc(N2CCCS2(=O)=O)c1,test_scaffolds
CCN(C(=O)Nc1cccc(N2CCNC2=O)c1)C1CCCC1,test_scaffolds
O=C(Nc1ccncc1)N1CCCCCC1c1ccccc1,test_scaffolds
CCc1cccc2c(C3CCN(C(=O)Nc4ccncc4)CC3)c[nH]c12,test_scaffolds
COC(=O)c1cccc(NC(=O)NC(C)Cc2ccc(O)cc2)c1,test_scaffolds
CCCC1CCC(NC(=O)Nc2cccc(S(N)(=O)=O)c2)CC1,test_scaffolds
O=S1(=O)N=C(NC2CCOc3c(Cl)cccc32)c2ccccc21,test_scaffolds
O=S1(=O)N=C(N2CCC(Oc3ccccc3)CC2)c2ccccc21,test_scaffolds
Cc1ncc(CNC(=O)Nc2cccc3ccccc23)s1,test_scaffolds
COc1ccc(Cl)cc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CCN(CC)S(=O)(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
CN(C)S(=O)(=O)c1cc(NC(=O)Nc2cn[nH]c2)ccc1Cl,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1ccc(F)c(F)c1F,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1cccc(Cl)c1Cl,test_scaffolds
COc1cc(NC(=O)NC(C)Cc2ccc(O)cc2)cc(OC)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2cn[nH]c2)cc1S(=O)(=O)N(C)C,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)Nc1cn[nH]c1,test_scaffolds
Cc1ccc(Cl)cc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CCC(C)NC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
COCCCNC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1ccc(Br)c(C(F)(F)F)c1,test_scaffolds
C=CCNC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)Nc1ccc(C#N)c(Cl)c1,test_scaffolds
COCC(O)CN(C)C(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
COc1ccc(NC(=O)NCC(C)C)c2cccnc12,test_scaffolds
CCC(CC)NC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
COc1cc(OC)c(NC(=O)Nc2cn[nH]c2)cc1Cl,test_scaffolds
CCOCCCNC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
CCCNC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
COCC(C)NC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
COc1ccc(NC(=O)NCCCOC(C)C)c2cccnc12,test_scaffolds
COc1ccc(NC(=O)NC(C)C(C)C)c2cccnc12,test_scaffolds
COc1ccc(NC(=O)NCCNC(C)=O)c2cccnc12,test_scaffolds
COc1cc(NC(=O)Nc2cn[nH]c2)c(OC)cc1Cl,test_scaffolds
O=C(Nc1ccc(S(=O)(=O)C(F)F)cc1)Nc1cn[nH]c1,test_scaffolds
CCOc1ccc(OCC)c(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
COc1ccc(NC(=O)NCCNC(=O)C(C)C)c2cccnc12,test_scaffolds
CN(C)c1ccc(C(F)(F)F)cc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CCNC(=O)CNC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
CCCNC(=O)CNC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
Cn1cc(NC(=O)NCCNC(=O)c2ccccc2O)cn1,test_scaffolds
Cn1cc(NC(=O)NCCNC(=O)c2ccc(F)cc2)cn1,test_scaffolds
COc1ccc(NC(C)=O)cc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CNC(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
CC(C)NS(=O)(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)Nc1ccc(CC#N)cc1,test_scaffolds
COCC(O)CN(C)C(=O)Nc1ccc(-c2csc(C)n2)cc1,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1cc2c(cc1Cl)OCCCO2,test_scaffolds
CN(CCC(F)(F)F)C(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CS(=O)(=O)c1ccccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1ccccc1SCC(F)(F)F,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1cc(Cl)ccc1OCC(F)(F)F,test_scaffolds
COc1ccc(NC(=O)NCCC(=O)NC(C)C)c2cccnc12,test_scaffolds
CC(=O)Nc1cc(NC(=O)Nc2cn[nH]c2)ccc1F,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1cccc(OC(F)(F)F)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2cn[nH]c2)cc1Br,test_scaffolds
CCOCCNC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
COCC(O)CN(C)C(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
Cc1nc2ccc(NC(=O)Nc3cn[nH]c3)cc2o1,test_scaffolds
CC(=O)Nc1cccc(NC(=O)NC(C)Cc2ccc(O)cc2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)N(C)CCc2ccc(F)cc2)c1C,test_scaffolds
CC(=O)Nc1cccc(NC(=O)Nc2cn[nH]c2)c1C,test_scaffolds
CC(=O)Nc1ccc(F)c(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
O=C1CCc2cc(NC(=O)NC3CCc4c(F)cccc43)ccc2N1,test_scaffolds
COc1ccc(NC(=O)NCCCn2cccn2)c2cccnc12,test_scaffolds
CCC(=O)Nc1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
CCN(CC)C(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1Cl,test_scaffolds
CCN(CC)C(=O)COc1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)NC(C)Cc2ccc(O)cc2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)N(C)CCc2ccc(F)cc2)cc1,test_scaffolds
CNC(=O)Cc1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
CCCCOc1ccc(OC)cc1NC(=O)Nc1cn[nH]c1,test_scaffolds
COc1ccc(NC(=O)Nc2cn[nH]c2)cc1OCC(F)(F)F,test_scaffolds
CN(C)C(=O)c1ccc(Cl)c(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
CCN(Cc1ccccc1NC(=O)Nc1cn[nH]c1)C(C)=O,test_scaffolds
CCCNC(=O)c1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
N#Cc1cc(NC(=O)Nc2cn[nH]c2)ccc1OCC(F)(F)F,test_scaffolds
CCNC(=O)c1ccc(C)c(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
COC(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
CCCOC(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
COC(=O)c1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
COC(=O)c1ccc(F)c(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
COC(=O)c1cc(NC(=O)Nc2cn[nH]c2)c(F)cc1F,test_scaffolds
COc1cc(C)ccc1Oc1ccc(NC(=O)Nc2cn[nH]c2)cn1,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1ccc(OC(F)F)cc1OC(F)F,test_scaffolds
Cc1ccc(Oc2ccc(NC(=O)Nc3cn[nH]c3)cn2)cc1C,test_scaffolds
Cc1ccc(Oc2ccc(NC(=O)Nc3cn[nH]c3)cn2)cc1,test_scaffolds
COc1ccc(NC(=O)NC2CCCc3occc32)c2cccnc12,test_scaffolds
O=C(NC1CCCc2occc21)N(Cc1ccco1)CC1CCCO1,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1ccc(F)cc1Br,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
COc1ccc(NC(=O)NCCCC(=O)NC2CC2)c2cccnc12,test_scaffolds
Cc1occc1CN(C)C(=O)NC(C)c1ccc2c(c1)NC(=O)CO2,test_scaffolds
CN(C)c1c(Cl)cccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CCC(=O)Nc1ccc(Cl)c(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
Cc1occc1CN(C)C(=O)Nc1ccc(CN2CCCC2=O)cc1,test_scaffolds
CC(C)N(C)c1ccc(NC(=O)Nc2cn[nH]c2)cc1F,test_scaffolds
CCOc1cc(NC(=O)Nc2cn[nH]c2)ccc1OC,test_scaffolds
CC(C)(C)NC(=O)c1cccc(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
CCCN(CCC)C(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
COc1ccc(NC(=O)NCCC(=O)N(C)C)c2cccnc12,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1ccc(OC(F)F)c(F)c1,test_scaffolds
CC1CN(c2ccccc2NC(=O)Nc2cn[nH]c2)CC(C)O1,test_scaffolds
CNC(=O)c1cc(NC(=O)Nc2cn[nH]c2)ccc1Cl,test_scaffolds
NC(=O)CCOc1ccccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1cccc(C(=O)N2CCCCC2)c1,test_scaffolds
O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)Nc1cn[nH]c1,test_scaffolds
CC(C)NC(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)Nc2cn[nH]c2)c(C)c1,test_scaffolds
CC(C)CNC(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1Cl,test_scaffolds
O=C(Nc1cn[nH]c1)Nc1ccc(Br)cc1C(F)(F)F,test_scaffolds
COc1ccc(NC(=O)NCC(C)(C)C(N)=O)c2cccnc12,test_scaffolds
CC(=O)Nc1ccc(Cl)c(NC(=O)Nc2cn[nH]c2)c1,test_scaffolds
COc1ccc(NC(=O)NCCOCC(C)C)c2cccnc12,test_scaffolds
CCOCc1ccccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
CCCNC(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1Cl,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
CCc1nc(CN2CCN(C(=O)NC3CCOCC3)CC2)cs1,test_scaffolds
CCC(C)NC(=O)CCNC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
CCCNC(=O)CCNC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
COc1ccc(NC(=O)NCC(C)Cn2cccn2)c2cccnc12,test_scaffolds
C=CCN(CC=C)C(=O)c1ccc(NC(=O)Nc2cn[nH]c2)cc1,test_scaffolds
Cc1ccc(NC(=O)N2CCCC(O)C2)c(OCC2CCCO2)c1,test_scaffolds
Cc1ccc(NC(=O)N2CCC(CO)CC2)c(OCC2CCCO2)c1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)NCC(C)N1CCOCC1,test_scaffolds
CCN(C(=O)NC(C)Cc1ccc(O)cc1)C1CC1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)NC(C)Cc1cccs1,test_scaffolds
COc1ccc(C(O)CNC(=O)NC(C)Cc2ccc(O)cc2)cc1,test_scaffolds
CC(Cc1ccc(O)cc1)NC(=O)Nc1cnn(CC2CCCO2)c1,test_scaffolds
Cc1ccc(NC(=O)Nc2cn[nH]c2)c(OCC(F)(F)F)c1,test_scaffolds
C=CCOc1cccc(NC(=O)N(CC)C2CC2)c1,test_scaffolds
Cc1ccc(NC(=O)N(C)C2CCCCC2)c(OCC(=O)N(C)C)c1,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)Nc1cn[nH]c1,test_scaffolds
O=C(NCCCN1CCCC1=O)Nc1ccc(-c2csnn2)cc1,test_scaffolds
O=C(CCc1ccc(NC(=O)N(CCO)C2CC2)cc1)N1CCCC1,test_scaffolds
CCCC1CCC(NC(=O)NCCNC(=O)c2cccnc2)CC1,test_scaffolds
CCNC(=O)CNC(=O)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
CC1CCCC(CNC(=O)NCCCN2CCOCC2)C1,test_scaffolds
COCC(=O)N1CCN(C(=O)NCC2CCCC(C)C2)CC1,test_scaffolds
CC1CCCC(CNC(=O)NCc2ccnc(-n3cccn3)c2)C1,test_scaffolds
CC1CCCC(CNC(=O)N2CCN(C(=O)N(C)C)CC2)C1,test_scaffolds
CC1CCCC(CNC(=O)N2CCC(CN3CCOCC3)CC2)C1,test_scaffolds
COCCN(Cc1ccco1)C(=O)NCC1CCCC(C)C1,test_scaffolds
COc1ccc(-n2ccc(CNC(=O)N3CCCC(CO)C3)n2)cc1,test_scaffolds
NC(=O)C(NC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1,test_scaffolds
Cc1cc2cc(NC(=O)NCc3ccccc3-n3ccnc3)ccc2[nH]1,test_scaffolds
CC(NC(=O)NC(C(N)=O)c1ccccc1)c1ccc(F)c(Cl)c1,test_scaffolds
CCNC(=O)CNC(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CN1CCN(C(=O)c2cn(CC(=O)N(C)C)nn2)CC1,test_scaffolds
CCN1CCN(C(=O)c2cn(CC(=O)N(C)C)nn2)CC1,test_scaffolds
O=C(C1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1)N1CCC1,test_scaffolds
CCC1CCCCC1NC(=O)c1cn(CC(=O)N(C)C)nn1,test_scaffolds
CCC1CCC(NC(=O)c2cn(CC(=O)N(C)C)nn2)CC1,test_scaffolds
Cc1nn2cccnc2c1C(=O)N(C)c1ccc(F)c(F)c1,test_scaffolds
Cc1cccc(C)c1OCCCNC(=O)c1c(C)nn2cccnc12,test_scaffolds
CC(=O)NCC(=O)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
CN(CC(=O)NCC1(c2cccc(Cl)c2)CCCC1)C(N)=O,test_scaffolds
Cc1cc(C)cc(OCCNC(=O)c2c(C)nn3cccnc23)c1,test_scaffolds
CCC(C)Oc1ccc(NC(=O)c2c(C)nn3cccnc23)cc1,test_scaffolds
Cc1nn2cccnc2c1C(=O)NC(C)COc1ccc(F)cc1F,test_scaffolds
C=CCOc1cccc(NC(=O)c2c(C)nn3cccnc23)c1,test_scaffolds
CC(=O)NCC(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CN(CC(=O)NCC1(c2ccc(Cl)cc2)CCCC1)C(N)=O,test_scaffolds
CC(=O)NCC(=O)N(Cc1ccc(-c2ccc(F)cc2)s1)C(C)C,test_scaffolds
COc1ccc(OCCCNC(=O)c2c(C)nn3cccnc23)cc1,test_scaffolds
CC(C)COc1cccc(CNC(=O)c2ccc[nH]2)c1,test_scaffolds
CC(C)COc1cccc(CNC(=O)CN2CCCCC2=O)c1,test_scaffolds
CC(=O)NCC(=O)N(Cc1ccc(-c2ccccc2F)s1)C(C)C,test_scaffolds
CC(=O)NCC(=O)NCC1(c2ccc3c(c2)OCO3)CCCCC1,test_scaffolds
NS(=O)(=O)NCC1(c2cccc(Cl)c2)CCCC1,test_scaffolds
CC1CCCC(CNS(=O)(=O)c2ccccc2S(C)(=O)=O)C1,test_scaffolds
CC1CCCC(CNS(=O)(=O)c2cccc(C(N)=O)c2)C1,test_scaffolds
Cc1cnc2c(S(=O)(=O)N(C)CCC(F)(F)F)cccc2c1,test_scaffolds
Cc1ccc(S(=O)(=O)N(C)CCC(F)(F)F)c2cccnc12,test_scaffolds
NS(=O)(=O)NCC1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
Cc1ncc(CNS(=O)(=O)c2ccc(C)c3ncccc23)s1,test_scaffolds
CC(C)N(Cc1ccc(-c2ccc(F)cc2)s1)S(N)(=O)=O,test_scaffolds
CC(C)N(Cc1ccc(-c2ccccc2F)s1)S(N)(=O)=O,test_scaffolds
COCCOc1ccccc1NC(=O)c1ccc(-n2cncn2)cc1,test_scaffolds
COCCOc1ccccc1NC(=O)c1cc(-c2cccs2)n[nH]1,test_scaffolds
CC(=O)Nc1ccc(C)c(NCC(=O)NCc2ccco2)c1,test_scaffolds
CNC(=O)c1cc(Cl)ccc1NCc1cc(C(=O)OC)c(C)o1,test_scaffolds
CC(C)Oc1ccccc1NCC(=O)NC(C)c1ccco1,test_scaffolds
CCc1noc(CNc2ccc(-n3nccn3)cc2)n1,test_scaffolds
CCCc1noc(CNc2ccc(-n3nccn3)cc2)n1,test_scaffolds
COC(=O)c1sc(-c2ccccc2Cl)cc1NC(C)=O,test_scaffolds
Cc1ccc(NC(=O)C(C)C)cc1NCC(=O)NCc1ccco1,test_scaffolds
COCc1ccccc1NCC(=O)NC(C)c1ccco1,test_scaffolds
COc1ccc2c(CNc3ccc(-n4cccn4)cc3)cc(=O)oc2c1,test_scaffolds
O=c1n(CCNc2ccc(-n3cccn3)cc2)nc2ccccn12,test_scaffolds
O=C(CNc1ccc(-n2cccn2)cc1)Nc1ccc2c(c1)OCO2,test_scaffolds
O=C(CNc1ccc(-n2cccn2)cc1)N1CCc2ccccc21,test_scaffolds
COc1ccccc1OCCC(=O)N(C)c1ccc(C)cc1C,test_scaffolds
O=C1CN(C(=O)CNc2ccccc2-n2cccn2)c2ccccc2N1,test_scaffolds
Cc1ccc(N(C)C(=O)c2c(C)nn3cccnc23)c(C)c1,test_scaffolds
Cc1nn(C)c(C)c1C(=O)N(C)CCCOc1ccc(Cl)cc1,test_scaffolds
COc1ccccc1OCCN(C)C(=O)c1c(C)nn2cccnc12,test_scaffolds
CNC(=O)c1cccc(NCC(=O)NCc2ccco2)c1C,test_scaffolds
CCNC(=O)c1ccc(C)c(NCC(=O)NCc2ccco2)c1,test_scaffolds
Cc1ccc(C(=O)NC2CC2)cc1NCc1ccc(C#N)cc1F,test_scaffolds
Cc1cc(C(=O)NCC2CCN(c3ccc(F)cc3)C2)n(C)n1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1ccc(F)c(S(C)(=O)=O)c1,test_scaffolds
CC(C1CC1)N(C)S(=O)(=O)c1ccc(F)c(S(C)(=O)=O)c1,test_scaffolds
O=S(=O)(c1c[nH]c2ncccc12)N1CCC(c2ccccc2)CC1,test_scaffolds
COC(=O)c1c(-n2c(C)ccc2C)sc(C)c1C,test_scaffolds
Cc1ccc(Nc2nc3nonc3nc2Nn2cnnc2)c(C)c1,test_scaffolds
COCCN(Cc1ccccc1)C(=O)C1CC1(Cl)Cl,test_scaffolds
CN(Cc1cccc(F)c1)C(=O)C1CC1(Cl)Cl,test_scaffolds
CCN(Cc1ccccc1)C(=O)C1CC1(Cl)Cl,test_scaffolds
CC1CCCN(C(=O)CNc2ccc3ccccc3c2)C1,test_scaffolds
CCN(CC(=O)NCC1CCCO1)c1ccccc1C,test_scaffolds
NC(=O)c1ccc(CNc2ncnc3c2oc2ccccc23)cc1,test_scaffolds
CCn1c(Cc2ccccc2)nnc1SCCCC#N,test_scaffolds
CCc1nc2ccccc2n1CC(O)COCc1ccccc1F,test_scaffolds
CCc1nc2ccccc2n1CC(O)COCc1cccs1,test_scaffolds
O=C(CNC(=O)c1cccc(F)c1)NCC1CCCO1,test_scaffolds
CC(C)n1nc(C(=O)Nc2cccc(O)c2)c2ccccc2c1=O,test_scaffolds
CCOc1ccccc1N1CC(C(=O)Nc2cccc(O)c2)CC1=O,test_scaffolds
Cc1ccc(N2CC(C(=O)Nc3cccc(O)c3)CC2=O)cc1,test_scaffolds
CN(CC(=O)Nc1cccc(O)c1)S(=O)(=O)c1ccc(F)cc1,test_scaffolds
COc1ccccc1OCCC(=O)Nc1cccc(O)c1,test_scaffolds
Cc1ccc(C)c(OCCC(=O)Nc2cccc(O)c2)c1,test_scaffolds
O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(O)c1,test_scaffolds
O=C(Cc1csc(-c2ccccc2)n1)Nc1cccc(O)c1,test_scaffolds
O=C(CCOc1cccc(Br)c1)Nc1cccc(O)c1,test_scaffolds
O=C(NCCO)c1ccc(COc2ccc3ccccc3c2)o1,test_scaffolds
O=C(NCCO)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
Cc1ccc(-c2nc(C)sc2CC(=O)NCCO)cc1,test_scaffolds
O=C(CN1CCCCCC1=O)N1CCN(c2ccc(O)cc2)CC1,test_scaffolds
O=C(CNC(=O)c1cccc(F)c1)NCCc1ccccn1,test_scaffolds
CC(NC(=O)CNC(=O)c1cccc(F)c1)c1ccncc1,test_scaffolds
CC(C)(C)NC(=O)Nc1nc(-c2ccccc2)cs1,test_scaffolds
CN(CC(=O)N1CCC(C(N)=O)CC1)c1ccc2ccccc2c1,test_scaffolds
COc1cccc(CN(C)C(=O)CNC(C)c2ccccc2Cl)c1,test_scaffolds
CCN1CCc2nc(NC(=O)C3(c4ccccc4)CC3)sc2C1,test_scaffolds
O=C(CCCc1cccs1)OCC1CCCCO1,test_scaffolds
O=C(COc1ccccc1O)NC1CCSc2ccccc21,test_scaffolds
CCC(C)C(NC(=O)c1cc2c(s1)CCC2)C(N)=O,test_scaffolds
CCC1CCCCN1C(=O)C1CC1(Cl)Cl,test_scaffolds
CC(C)(CNC(=O)C1CC1(Cl)Cl)N1CCOCC1,test_scaffolds
COC(=O)c1cc(CN(C)c2ccccc2)oc1C,test_scaffolds
COC(=O)c1cc(CSc2ccc(OC)cc2)oc1C,test_scaffolds
CCN(CC1COc2ccccc2O1)C(=O)c1ccc(SC)cc1,test_scaffolds
CSc1ccc(C(=O)NCCCN2CCOCC2)cc1,test_scaffolds
Cc1noc(C)c1CCC(=O)Nc1cccc(O)c1,test_scaffolds
CCCc1nnc(NC(=O)COc2ccccc2O)s1,test_scaffolds
O=C(NCCO)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
Cc1nc2cc(C(=O)NCCO)ccc2n1-c1ccccc1,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)NCCO,test_scaffolds
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCO)o1,test_scaffolds
O=C(NCCO)c1cccnc1Sc1ccccc1,test_scaffolds
Cc1ccc(Sc2ncccc2C(=O)NCCO)cc1C,test_scaffolds
Cc1ccc(Sc2ncccc2C(=O)NCCO)c(C)c1,test_scaffolds
O=C(NCCO)c1ccc(-c2ccc(Cl)cc2)s1,test_scaffolds
O=C(OCC1CN(Cc2ccccc2)CCO1)C1CC1(Cl)Cl,test_scaffolds
O=C(CCNC(=O)c1cccs1)Nc1cccc(O)c1,test_scaffolds
Cc1ccsc1CN(C)C(=O)COc1ccccc1O,test_scaffolds
Cc1cccc(NC(=O)CN2CCN(CC(=O)NC(C)C)CC2)c1,test_scaffolds
CC(C)NC(=O)CN1CCN(CC(=O)Nc2ccccc2F)CC1,test_scaffolds
Cn1cc(COC(=O)c2ccccc2Cl)cn1,test_scaffolds
CCCN(CC1CC1)S(=O)(=O)c1cc(C)sc1C,test_scaffolds
CN(C(=O)COc1ncnc2ccccc12)C1CCCc2ccccc21,test_scaffolds
O=S(=O)(NCc1nnc2ccccn12)c1ccc2c(c1)CCO2,test_scaffolds
CNS(=O)(=O)c1cccc(C(=O)OCc2cnn(C)c2)c1,test_scaffolds
COc1ccc(Cl)cc1C(=O)OCc1cnn(C)c1,test_scaffolds
CC(C)NS(=O)(=O)c1cccc(C(=O)OCc2cnn(C)c2)c1,test_scaffolds
CC(C)Sc1ccccc1C(=O)OCc1cnn(C)c1,test_scaffolds
Cn1cc(COC(=O)c2cc(S(C)(=O)=O)ccc2Cl)cn1,test_scaffolds
CNS(=O)(=O)c1cc(C(=O)OCc2cnn(C)c2)cc(C)c1C,test_scaffolds
O=C(NCCO)C1(c2cccc(F)c2)CCCC1,test_scaffolds
O=C(NCCCO)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
O=C(NCCCO)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
O=C(CCc1nc2ccccc2n1-c1ccccc1)NCCCO,test_scaffolds
Cc1nc2cc(C(=O)NCCCO)ccc2n1-c1ccccc1,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)NCCCO,test_scaffolds
O=C(NCCCO)c1ccc(COc2ccc3ccccc3c2)o1,test_scaffolds
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCCO)o1,test_scaffolds
CC1CCCC(C)N1C(=O)COc1ccc(C(=O)NCCCO)cc1,test_scaffolds
O=C(NCCCO)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
O=C(NCCCO)C1(c2cccc(F)c2)CCCC1,test_scaffolds
CCN(CCO)C(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CCN(CCO)C(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
CCN(CCO)C(=O)c1ccc2c(c1)nc(C)n2-c1ccccc1,test_scaffolds
CCN(CCO)C(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)o1,test_scaffolds
CCN(CCO)C(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
Cc1cc(C)nc(SCC(=O)N2CCCC(O)C2)n1,test_scaffolds
CC(O)CNC(=O)C1(c2ccc(Cl)cc2)CCCC1,test_scaffolds
CC(O)CNC(=O)c1cn(-c2ccccc2)nc1-c1cccnc1,test_scaffolds
CC(O)CNC(=O)CCc1nc2ccccc2n1-c1ccccc1,test_scaffolds
Cc1nc2cc(C(=O)NCC(C)O)ccc2n1-c1ccccc1,test_scaffolds
Cc1nc2ccccc2c(C)c1CC(=O)NCC(C)O,test_scaffolds
CC(O)CNC(=O)c1ccc(COc2ccc3ccccc3c2)o1,test_scaffolds
Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCC(C)O)o1,test_scaffolds
CC(O)CNC(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1,test_scaffolds
CC(O)CNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1,test_scaffolds
CC(O)CNC(=O)C1(c2cccc(F)c2)CCCC1,test_scaffolds
CN(Cc1cccnc1)C(=O)CS(=O)(=O)c1ccc(Cl)cc1,test_scaffolds
CC(=O)N1CCCC1C(=O)Nc1ccccc1N1CCCC1,test_scaffolds
O=C(COc1ccccc1O)N1CCN(Cc2ccncc2)CC1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)C1CC1(Cl)Cl,test_scaffolds
O=C(COc1ncnc2sccc12)N1CCCC1c1cccs1,test_scaffolds
O=C(NCCO)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
O=C(NCCCO)c1ccc(-c2ccc(Cl)cc2)s1,test_scaffolds
O=C(NCCCO)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
CCN(CCO)C(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)C1CC1(Cl)Cl,test_scaffolds
CC(=O)NCc1ccc(C(=O)COc2ncnc3sccc23)s1,test_scaffolds
Cn1cc(COC(=O)c2ccc(F)c(F)c2)cn1,test_scaffolds
O=C(c1cc(Cl)ccn1)N(Cc1ccco1)Cc1cccs1,test_scaffolds
Cc1ccc(C)n1-c1sccc1C(=O)NC(C)c1ccncc1,test_scaffolds
O=C(CCNC(=O)c1ccsc1)Nc1cccc(O)c1,test_scaffolds
O=C(CCCNC(=O)c1ccsc1)Nc1cccc(O)c1,test_scaffolds
CC(O)CNC(=O)c1ccc(-c2ccc(F)cc2)s1,test_scaffolds
CC(C)(Oc1ccc(F)cc1)C(=O)N1CCCC(C(N)=O)C1,test_scaffolds
O=C(COc1ccccc1O)NCCCN1CCCCCC1=O,test_scaffolds
CCC(=O)c1ccc(OCC(=O)N2CCC(O)CC2)cc1,test_scaffolds
Cc1cc(C)c(C#N)c(NCCNC(=O)C2CC2)n1,test_scaffolds
O=C(NCCO)c1ccc(-n2cnc3ccccc32)cc1,test_scaffolds
O=C(Nc1cccc(O)c1)c1ccc(CN2CCCC2=O)cc1,test_scaffolds
Cc1ccc(CNC(=O)CSc2nnc(Cn3cncn3)o2)cc1,test_scaffolds
COc1ccccc1N1CCN(C(=O)Cc2ccc(O)cc2)CC1,test_scaffolds
CCOc1ccccc1N1CCN(C(=O)Cc2ccc(O)cc2)CC1,test_scaffolds
O=C(Cc1ccc(O)cc1)N1CCN(c2ccccc2F)CC1,test_scaffolds
O=C(Cc1ccc(O)cc1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
O=C(Cc1ccc(O)cc1)N1CCN(c2cccc(Cl)c2)CC1,test_scaffolds
O=C(Cc1ccc(O)cc1)NCc1cccc(Cl)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)NCc2cccc(Cl)c2)c1,test_scaffolds
O=C(Cc1ccc(O)cc1)N1CCN(c2ccccc2Cl)CC1,test_scaffolds
COc1ccc(CNC(=O)Cc2ccc(O)cc2)cc1OC,test_scaffolds
COc1ccc(OC)c(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1,test_scaffolds
Cc1cccc(N2CCN(C(=O)Cc3ccc(O)cc3)CC2)c1C,test_scaffolds
COc1cccc(CNC(=O)Cc2ccc(O)cc2)c1,test_scaffolds
COc1cccc(CNC(=O)Cc2cc(OC)ccc2OC)c1,test_scaffolds
COc1cccc(CN(C)C(=O)Cc2ccc(O)cc2)c1,test_scaffolds
Cc1ccccc1CN(C)C(=O)Cc1ccc(O)cc1,test_scaffolds
COc1ccc(OC)c(CC(=O)N(C)Cc2ccccc2C)c1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2ccc(O)cc2)cc1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2cc(OC)ccc2OC)cc1,test_scaffolds
COc1ccc(OC)c(CC(=O)N(C)Cc2ccccc2OC)c1,test_scaffolds
COc1cccc(N2CCN(C(=O)Cc3ccc(O)cc3)CC2)c1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2ccc(O)cc2)c(OC)c1,test_scaffolds
CN(Cc1cccc(Cl)c1)C(=O)Cc1ccc(O)cc1,test_scaffolds
COc1ccc(OC)c(CC(=O)N(C)Cc2ccc(F)cc2)c1,test_scaffolds
Cc1ccccc1C(C)NC(=O)Cc1ccc(O)cc1,test_scaffolds
CC(NC(=O)Cc1ccc(O)cc1)c1ccccc1Br,test_scaffolds
Cc1ccc(CN(C)C(=O)Cc2ccc(O)cc2)cc1,test_scaffolds
COc1ccc(OC)c(CC(=O)N(C)Cc2ccc(C)cc2)c1,test_scaffolds
CCC(NC(=O)Cc1ccc(O)cc1)c1ccc(C)cc1,test_scaffolds
CCC(NC(=O)Cc1cc(OC)ccc1OC)c1ccc(C)cc1,test_scaffolds
COc1ccc(OC)c(CC(=O)N(C)Cc2ccccc2F)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)N(C)Cc2cccc(F)c2)c1,test_scaffolds
CN(Cc1ccc(Cl)cc1)C(=O)Cc1ccc(O)cc1,test_scaffolds
CN(Cc1ccccc1Cl)C(=O)Cc1ccc(O)cc1,test_scaffolds
COc1ccccc1C(C)NC(=O)Cc1ccc(O)cc1,test_scaffolds
CSc1ccc(CN(C)C(=O)Cc2ccc(O)cc2)cc1,test_scaffolds
COc1ccc(OC)c(CC(=O)N(C)Cc2ccc(SC)cc2)c1,test_scaffolds
CC(NC(=O)Cc1ccc(O)cc1)c1ccccc1Cl,test_scaffolds
CC(NC(=O)Cc1ccc(O)cc1)c1cccc(Cl)c1,test_scaffolds
Cc1ccccc1CNC(=O)Cc1ccc(O)cc1,test_scaffolds
CC(NC(=O)Cc1ccc(O)cc1)c1ccc(Cl)cc1,test_scaffolds
CC(NC(=O)Cc1ccc(O)cc1)c1ccc(F)c(F)c1,test_scaffolds
COc1ccc(OC)c(CC(=O)NC(C)c2ccc(F)c(F)c2)c1,test_scaffolds
COc1ccc(CN(C)C(=O)Cc2ccc(O)cc2)cc1F,test_scaffolds
COc1ccc(OC)c(CC(=O)N(C)Cc2ccc(OC)c(F)c2)c1,test_scaffolds
CC(NC(=O)Cc1ccc(O)cc1)c1ccc(F)cc1F,test_scaffolds
COc1ccc(OC)c(CC(=O)NC(C)c2ccc(F)cc2F)c1,test_scaffolds
CCN(Cc1cccc(F)c1)C(=O)Cc1cc(OC)ccc1OC,test_scaffolds
CC(C)CC(NC(=O)Cc1ccc(O)cc1)c1ccccc1,test_scaffolds
CCC(NC(=O)Cc1ccc(O)cc1)c1ccc(OC)cc1,test_scaffolds
CC(c1ccccc1)N(C)C(=O)Cc1ccc(O)cc1,test_scaffolds
COc1ccc(OC)c(CC(=O)N(C)C(C)c2ccccc2)c1,test_scaffolds
CCN(Cc1ccc(OC)c(OC)c1)C(=O)C1CC1(Cl)Cl,test_scaffolds
CCN(Cc1ccc(OC)c(OC)c1)C(=O)Cc1ccc(O)cc1,test_scaffolds
Cc1ccc(C)n1-c1sccc1C(=O)N(C)CC(=O)NC1CC1,test_scaffolds
COC(=O)c1cc(CSc2ccc(F)c(F)c2)oc1C,test_scaffolds
O=C(CSc1ncc(F)c(N2CCCC2)n1)NC1CC1,test_scaffolds
CSc1nnc(NC(=O)COc2ccccc2F)s1,test_scaffolds
CCOc1ccc2nc(SCc3nonc3N)sc2c1,test_scaffolds
CC(=O)Nc1cccc(-c2nn3c(Cc4ccccc4)nnc3s2)c1,test_scaffolds
N#Cc1cccc(C2(C(=O)C3(c4cccc(C#N)c4)CC3)CC2)c1,test_scaffolds
N#Cc1ccccc1C1(C(=O)C2(c3ccccc3C#N)CC2)CC1,test_scaffolds
COc1ccc(Cn2nnnc2-c2ccccc2)c(OC)c1,test_scaffolds
O=C(CNC(=O)c1cc(F)cc(F)c1)NCC1CCCO1,test_scaffolds
C#CCN1CCC(C(=O)Nn2cnc3sc(C)c(C)c3c2=O)CC1,test_scaffolds
c1csc(CCN2CCN(c3nccs3)CC2)c1,test_scaffolds
CCc1nc(CN2CCN(c3ncccc3C(N)=O)CC2)cs1,test_scaffolds
C#CCN1CCC(C(=O)N(C)Cc2nccn2C(F)F)CC1,test_scaffolds
CC(NC(=O)CNC(=O)c1cc(F)cc(F)c1)C1CCCO1,test_scaffolds
C#CCN1CCC(C(=O)Nc2nc(-c3ccccc3C)cs2)CC1,test_scaffolds
C#CCN1CCC(C(=O)N2CCOC(C)(C)C2)CC1,test_scaffolds
N#CC1(NC(=O)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)CCCC1,test_scaffolds
C#CCN1CCC(C(=O)Nc2nnc(-c3ccccn3)[nH]2)CC1,test_scaffolds
COCCOc1ccccc1NC(=O)NC1CCC(O)CC1,test_scaffolds
NS(=O)(=O)c1ccc(CNC(=O)Cc2cccc(O)c2)cc1,test_scaffolds
NS(=O)(=O)c1cccc(CNC(=O)Cc2cccc(O)c2)c1,test_scaffolds
CC(NC(=O)Cc1cccc(O)c1)c1ccc(S(N)(=O)=O)cc1,test_scaffolds
O=C(Cc1cccc(O)c1)NCc1cccc(C(F)(F)F)c1,test_scaffolds
O=C(Cc1cccc(O)c1)N1CCN(c2ccccc2)CC1,test_scaffolds
O=C(Cc1cccc(O)c1)N1CCN(c2ccc(F)cc2)CC1,test_scaffolds
O=C(Cc1cccc(O)c1)N1CCN(c2cccc(Cl)c2)CC1,test_scaffolds
COc1cccc(N2CCN(C(=O)Cc3cccc(O)c3)CC2)c1,test_scaffolds
O=C(Cc1cccc(O)c1)N1CCN(c2ccccc2Cl)CC1,test_scaffolds
O=C(Cc1cccc(O)c1)N1CCN(c2ccc(Cl)cc2)CC1,test_scaffolds
COc1ccc(CNC(=O)Cc2cccc(O)c2)cc1OC,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2C(F)(F)F)c1C,test_scaffolds
O=C(Oc1ccccc1F)c1nc2ncc(Br)cn2n1,test_scaffolds
O=C(Oc1ccc(Br)cc1)c1ccnc(-n2cncn2)c1,test_scaffolds
Cc1ccc(OC(=O)c2ccnc(-n3cncn3)c2)cc1,test_scaffolds
Cc1ccc(OC(=O)c2nc3ncc(Br)cn3n2)cc1,test_scaffolds
Cc1ccccc1OC(=O)c1nc2ncc(Br)cn2n1,test_scaffolds
O=C(Oc1ccc(F)cc1)c1ccnc(-n2cncn2)c1,test_scaffolds
O=C(Oc1ccc(F)cc1)c1nc2ncc(Br)cn2n1,test_scaffolds
O=C(Oc1ccccc1)c1nc2ncc(Br)cn2n1,test_scaffolds
Cc1cccc(C)c1OC(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
Cc1cccc(C)c1OC(=O)c1nc2ncc(Br)cn2n1,test_scaffolds
O=C(Oc1cccc(Br)c1)c1ccnc(-n2cncn2)c1,test_scaffolds
N#Cc1ccc(OC(=O)c2ccnc(-n3cncn3)c2)cc1,test_scaffolds
N#Cc1ccc(OC(=O)c2nc3ncc(Br)cn3n2)cc1,test_scaffolds
O=C(Oc1cccc(F)c1)c1ccnc(-n2cncn2)c1,test_scaffolds
O=C(Oc1cccc(F)c1)c1nc2ncc(Br)cn2n1,test_scaffolds
COc1ccc(OC(=O)c2ccnc(-n3cncn3)c2)cc1,test_scaffolds
COc1ccc(OC(=O)c2nc3ncc(Br)cn3n2)cc1,test_scaffolds
O=C(Oc1cccc(C(F)(F)F)c1)c1ccnc(-n2cncn2)c1,test_scaffolds
O=C1NCCc2ccc(S(=O)(=O)N3CCOCC3)cc21,test_scaffolds
CC(=CC(=O)OCc1cccnc1)c1ccccc1F,test_scaffolds
CCOC(CC)C(=O)Nc1cccc(-c2csc(C)n2)c1,test_scaffolds
O=C(Oc1ccc(Cl)c(Cl)c1)c1ccnc(-n2cncn2)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)OCCN2CCCC2=O)c1C,test_scaffolds
Cc1ccc(C)c(OC(=O)c2nc3ncc(Br)cn3n2)c1,test_scaffolds
Cc1ccc(OC(=O)c2nc3ncc(Br)cn3n2)cc1C,test_scaffolds
O=C(Oc1cccc(Cl)c1Cl)c1ccnc(-n2cncn2)c1,test_scaffolds
Cc1ccc(C)c(OC(=O)c2ccnc(-n3cncn3)c2)c1C,test_scaffolds
CCOC(CC)C(=O)N1CCN(C(C#N)c2ccc(OC)cc2)CC1,test_scaffolds
CCc1ccc(OC(=O)c2ccnc(-n3cncn3)c2)cc1,test_scaffolds
CCc1ccc(OC(=O)c2nc3ncc(Br)cn3n2)cc1,test_scaffolds
CC(=CC(=O)OCC1CCCCO1)c1ccccc1F,test_scaffolds
CCOC(CC)C(=O)Nc1nc(-c2ccc(NC(C)=O)cc2)cs1,test_scaffolds
CCOC(CC)C(=O)Nc1nc(-c2ccc(F)cc2)cs1,test_scaffolds
O=C(CCCN1CCOC1=O)NCc1csc(-c2ccccc2)n1,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1ccc(NC(N)=O)cc1,test_scaffolds
CNC(=O)Nc1ccc(NC(=O)c2c(C)nn3cccnc23)cc1,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1cccc(NC(N)=O)c1,test_scaffolds
CCNC(=O)NC1(C(=O)Nn2cnc3ccccc32)CCCC1,test_scaffolds
Cc1ccc(CC(=O)NCCNS(=O)(=O)c2ccccc2)s1,test_scaffolds
O=C(OCc1nc2ccccc2s1)c1ccnc(-n2cncn2)c1,test_scaffolds
COc1ccc(-n2ccc(C(=O)Nc3sccc3C#N)n2)cc1,test_scaffolds
Cc1cc(C)c(OC(=O)c2ccnc(-n3cncn3)c2)c(C)c1,test_scaffolds
O=C(CCCN1CCOC1=O)Nc1ccc(-n2ccnc2)cc1,test_scaffolds
CCCOc1ccc(OC(=O)c2ccnc(-n3cncn3)c2)cc1,test_scaffolds
Cc1ccc(Cl)c(OC(=O)c2ccnc(-n3cncn3)c2)c1,test_scaffolds
CC(C)C(C)NC(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CCOC(CC)C(=O)Nc1nc(-c2cccnc2)cs1,test_scaffolds
Cc1nc2ccc(NC(=O)CCNC(=O)OCC(F)(F)F)cc2o1,test_scaffolds
CCOC(CC)C(=O)Nc1ccc2nc(C)oc2c1,test_scaffolds
Cc1cccc(OC(=O)c2ccnc(-n3cncn3)c2)c1C,test_scaffolds
Cc1cccc(OC(=O)c2nc3ncc(Br)cn3n2)c1C,test_scaffolds
CCCCN(C(=O)Cn1c(C)c(C)sc1=O)c1ccccc1,test_scaffolds
O=C(Oc1c(Cl)cccc1Cl)c1ccnc(-n2cncn2)c1,test_scaffolds
CC(C)c1ccccc1OC(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
CCC(C)c1ccccc1OC(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
COc1cc(C)ccc1OC(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
CCOC(CC)C(=O)Nc1cccc2ncccc12,test_scaffolds
CCOC(CC)C(=O)Nc1nc(-c2ccc(F)cc2)c(C)s1,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1ccc(Br)cc1O,test_scaffolds
Cc1nn2cccnc2c1C(=O)Nc1ccc(OCCC(N)=O)cc1,test_scaffolds
CCn1cnnc1CNC(=O)C1(c2ccc(Cl)cc2)CCOCC1,test_scaffolds
CCOC(CC)C(=O)N1CCC(CC(=O)N2CCCC2)CC1,test_scaffolds
CCOC(CC)C(=O)Nc1ccc2ncccc2c1,test_scaffolds
Cc1nn2cccnc2c1C(=O)NCCS(=O)(=O)c1ccccc1,test_scaffolds
O=C(Oc1ccccc1Br)c1ccnc(-n2cncn2)c1,test_scaffolds
O=C(CCCNC(=O)C1(c2cccc(F)c2)CCOCC1)NC1CC1,test_scaffolds
CCOc1cc(C#N)ccc1OC(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
CCNC(=O)NC1(C(=O)NCCc2cnn(C)c2)CCCC1,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)CCC(=O)c1cccs1,test_scaffolds
Cc1nccn1-c1ncccc1NC(=O)C1CC1(Cl)Cl,test_scaffolds
COc1cccc2cc(C(=O)Nc3cccnc3-n3ccnc3C)oc12,test_scaffolds
C=CCc1cc(OC)ccc1OC(=O)c1ccnc(-n2cncn2)c1,test_scaffolds
CCCc1nnc(NC(=O)C2(c3cccc(F)c3)CCOCC2)s1,test_scaffolds
Cc1nc(SCC(=O)N(C)Cc2ccccn2)c(C#N)c(C)c1C,test_scaffolds
CN(Cc1ccccn1)C(=O)c1ccccc1OCc1cscn1,test_scaffolds
CCc1nc(CC(=O)Nc2ccc(Br)cn2)cs1,test_scaffolds
CCCc1c(C(=O)N(C)Cc2ccccn2)cnn1Cc1ccccc1,test_scaffolds
Cc1ccc(CC(=O)Nc2ccc3c(c2)OCC(=O)N3)s1,test_scaffolds
CC(=O)NC(C)C(=O)Nc1ccc(NC(=O)c2cnoc2C)cc1,test_scaffolds
Cc1oncc1C(=O)Nc1ccc(NC(=O)CCOC(C)C)cc1,test_scaffolds
Cc1cc(C)c(C)c(OC(=O)c2ccnc(-n3cncn3)c2)c1,test_scaffolds
CN(CCC#N)C(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
Cc1cc(C(=O)Nc2ccc(-c3csnn3)cc2)c(C)n1C1CC1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2c(C(N)=O)oc3ccccc23)c1C,test_scaffolds
CCc1nc(CC(=O)Oc2cccc(N3CCCC3=O)c2)cs1,test_scaffolds
CCOC(CC)C(=O)N1CCN(C(=O)c2ccncc2)CC1,test_scaffolds
O=C(Oc1ccccc1C(F)(F)F)c1ccnc(-n2cncn2)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2ccccc2S(C)(=O)=O)c1C,test_scaffolds
CCCC(C)(NC(=O)c1[nH]nc2c1CCCC2)C(=O)OC,test_scaffolds
CN(C(=O)CCNC(=O)OCC(F)(F)F)c1nc2ccccc2o1,test_scaffolds
CC(C)(C)c1csc(NC(=O)CCCN2CCOC2=O)n1,test_scaffolds
CC(C)N(C)C(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
COCCOc1ccc(NC(=O)c2c(C)nn3cccnc23)cc1F,test_scaffolds
COc1ccc2c(c1)CCCC2CC(=O)NCc1cnc(C)s1,test_scaffolds
C=CCN(C(=O)Cn1c(C)c(C)sc1=O)c1ccccc1,test_scaffolds
CCCN(CCC)C(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)NCC(=O)N3CCCc4ccccc43)c2c1,test_scaffolds
Cc1ccoc1C(=O)Nc1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
CCOCC(=O)Nc1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
CC(C)OCCC(=O)Nc1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
CCOC(C)C(=O)Nc1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
COCCCC(=O)Nc1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
COC(C)C(=O)Nc1ccccc1S(=O)(=O)N1CCCC1,test_scaffolds
CCC(C)C(C)NC(=O)Cn1c(-c2cscn2)nc2ccccc21,test_scaffolds
CCN(Cc1ccccc1)C(=O)CNC(=O)c1c(C)nsc1NC,test_scaffolds
CCN(Cc1ccccc1)C(=O)CNC(=O)c1n[nH]c2c1CCC2,test_scaffolds
CCCCNC(=O)C1CCC(C)N(C(=O)c2ccc(COC)o2)C1,test_scaffolds
CCCCNC(=O)C1CCC(C)N(C(=O)c2cc(CC)n[nH]2)C1,test_scaffolds
CCCCNC(=O)C1CCC(C)N(C(=O)c2cc(C)nn2C)C1,test_scaffolds
CCCCN(C(=O)c1ccnc(-n2cncn2)c1)C(C)c1ccccc1,test_scaffolds
CCN(C)C(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
COc1cccc2c1N(C(=O)c1ccnc(-n3cncn3)c1)CCC2,test_scaffolds
Cc1sc(=O)n(CC(=O)Nc2cc(Cl)ccc2C(N)=O)c1C,test_scaffolds
CN(C(=O)C1CCCN1C(=O)Cc1cccs1)c1nccs1,test_scaffolds
CCOC(CC)C(=O)Nc1nc(-c2ccccc2C)cs1,test_scaffolds
CN(CC(F)(F)F)C(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CCC(CC)C(NC(=O)c1ccnc(-n2cncn2)c1)c1ccccc1,test_scaffolds
CCc1nc(CC(=O)N(Cc2ccco2)c2ccccn2)cs1,test_scaffolds
CC(C)N(CC(F)(F)F)C(=O)c1ccc(OCC2CC2)cc1,test_scaffolds
CCOC(CC)C(=O)Nc1nc(-c2cc(F)ccc2OC)cs1,test_scaffolds
Cc1csc(N(C)C(=O)C2CCCN2C(=O)Cc2cccs2)n1,test_scaffolds
Cc1cccc(NC(=O)Cn2c(C)c(C)sc2=O)c1C(N)=O,test_scaffolds
C#CCNC(=O)c1ccccc1NC(=O)Cn1c(C)c(C)sc1=O,test_scaffolds
Cc1sc(=O)n(CC(=O)N(c2ccccc2)C(C)C)c1C,test_scaffolds
CCC(=O)N1CCCN(C(=O)c2ccnc(-n3cncn3)c2)CC1,test_scaffolds
O=C(Cn1cnnn1)Nc1cc(F)ccc1NC(=O)c1ccccn1,test_scaffolds
Cn1cc(C(=O)Nc2cc(F)ccc2NC(=O)c2ccccn2)cn1,test_scaffolds
Cc1csc(N(CC(F)(F)F)C(=O)Cc2c(C)nn(C)c2C)n1,test_scaffolds
CCOC(CC)C(=O)Nc1nc(-c2ccccc2F)cs1,test_scaffolds
CCOC(CC)C(=O)Nc1ccc(OC(F)F)c2ncccc12,test_scaffolds
CC(C)(C)n1nccc1NC(=O)COCc1ccccc1Cl,test_scaffolds
CC(C)(C)n1nccc1NC(=O)CCCNC(=O)c1ccc(F)cc1,test_scaffolds
CCOc1ccccc1CNC(=O)C1CCCN1C(=O)C1CC1,test_scaffolds
Cc1noc(CCC(=O)N(C)c2cccc3ccccc23)n1,test_scaffolds
CC(=O)NC(C)C(=O)Nc1nc(-c2ccc(F)c(Cl)c2)cs1,test_scaffolds
COCCOCC(=O)Nc1nc(-c2ccc(F)c(Cl)c2)cs1,test_scaffolds
COC(=O)CCC(=O)Nc1nc(-c2ccc(F)c(Cl)c2)cs1,test_scaffolds
CCOCC(=O)Nc1nc(-c2ccc(F)c(Cl)c2)cs1,test_scaffolds
COc1c(Cl)cccc1NC(=O)c1c(C)nn2cccnc12,test_scaffolds
Cc1cc(C(=O)N2CCCc3cccc(OC(F)F)c32)on1,test_scaffolds
COc1ccc(NC(=O)C2CC3C=CC2C3)c2cccnc12,test_scaffolds
COc1ccc(NC(=O)C(C)NC(C)=O)c2cccnc12,test_scaffolds
COCCOCC(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
COc1ccc(NC(=O)c2cccc3ncccc23)c2cccnc12,test_scaffolds
COc1ccc(NC(=O)CCc2nc(C)no2)c2cccnc12,test_scaffolds
COc1ccc(NC(=O)CNC(C)=O)c2cccnc12,test_scaffolds
CCOC(CC)C(=O)Nc1ccc(OC)c2ncccc12,test_scaffolds
O=C(c1ccc(F)cc1)N(Cc1ccco1)CC1CCCO1,test_scaffolds
CC(=O)Nc1ccc(C(=O)N(Cc2ccco2)CC2CCCO2)cc1,test_scaffolds
N#Cc1ccc(C(=O)N(Cc2ccco2)CC2CCCO2)cc1,test_scaffolds
Cc1ccccc1C(=O)N(Cc1ccco1)CC1CCCO1,test_scaffolds
COc1cccc(C(=O)N(Cc2ccco2)CC2CCCO2)c1OC,test_scaffolds
CN(C)c1cccc(C(=O)N(Cc2ccco2)CC2CCCO2)c1,test_scaffolds
CN(C)c1ccc(C(=O)N(Cc2ccco2)CC2CCCO2)cc1,test_scaffolds
Cc1ccc(C)c(C(=O)N(Cc2ccco2)CC2CCCO2)c1,test_scaffolds
Cc1cc(C)cc(C(=O)N(Cc2ccco2)CC2CCCO2)c1,test_scaffolds
CCOc1ccc(C(=O)N(Cc2ccco2)CC2CCCO2)cc1,test_scaffolds
CCOc1ccccc1C(=O)N(Cc1ccco1)CC1CCCO1,test_scaffolds
O=C(c1ccc(F)cc1F)N(Cc1ccco1)CC1CCCO1,test_scaffolds
Cc1cccc(C(=O)N(Cc2ccco2)CC2CCCO2)c1C,test_scaffolds
COc1ccc(C(=O)N(Cc2ccco2)CC2CCCO2)cc1OC,test_scaffolds
Cc1ccc(C(=O)N(Cc2ccco2)CC2CCCO2)c(C)c1,test_scaffolds
Cc1cccc(C(=O)N(Cc2ccco2)CC2CCCO2)c1,test_scaffolds
Cc1ccc(C(=O)N(Cc2ccco2)CC2CCCO2)cc1C,test_scaffolds
O=C(c1ccc(F)cc1Cl)N(Cc1ccco1)CC1CCCO1,test_scaffolds
Cc1cccc(C(=O)N(Cc2ccco2)CC2CCCO2)c1O,test_scaffolds
CC(=O)Nc1cccc(C(=O)N(Cc2ccco2)CC2CCCO2)c1,test_scaffolds
Cc1ccnc2nc(C(=O)N(Cc3ccco3)CC3CCCO3)nn12,test_scaffolds
COc1cccc(C(=O)N(Cc2ccco2)CC2CCCO2)c1O,test_scaffolds
COc1ccc(Cl)cc1C(=O)N(Cc1ccco1)CC1CCCO1,test_scaffolds
O=C(c1cc2c(s1)CCC2)N(Cc1ccco1)CC1CCCO1,test_scaffolds
COC(=O)c1ccc(C(=O)N(Cc2ccco2)CC2CCCO2)cc1,test_scaffolds
N#Cc1cccc(C(=O)N(Cc2ccco2)CC2CCCO2)c1,test_scaffolds
O=C(c1cc(F)cc(F)c1)N(Cc1ccco1)CC1CCCO1,test_scaffolds
COc1ccc(O)c(C(=O)N(Cc2ccco2)CC2CCCO2)c1,test_scaffolds
COCc1ccc(C(=O)N(Cc2ccco2)CC2CCCO2)cc1,test_scaffolds
COc1ccc(OC)c(C(=O)N(Cc2ccco2)CC2CCCO2)c1,test_scaffolds
CSc1ccc(C(=O)N(Cc2ccco2)CC2CCCO2)cc1,test_scaffolds
O=C(c1ccc(F)c(F)c1)N(Cc1ccco1)CC1CCCO1,test_scaffolds
O=C(c1cc(F)ccc1F)N(Cc1ccco1)CC1CCCO1,test_scaffolds
COc1ccc(C(=O)N(Cc2ccco2)CC2CCCO2)c(F)c1,test_scaffolds
COCc1cccc(C(=O)N(Cc2ccco2)CC2CCCO2)c1,test_scaffolds
Cc1cc(C(=O)N(Cc2ccco2)CC2CCCO2)on1,test_scaffolds
O=C(c1ccc(Cl)cc1F)N(Cc1ccco1)CC1CCCO1,test_scaffolds
COc1cc(C(=O)N(Cc2ccco2)CC2CCCO2)ccc1C,test_scaffolds
O=C(c1cc(Cl)ccc1F)N(Cc1ccco1)CC1CCCO1,test_scaffolds
Cc1ccc(F)cc1C(=O)N(Cc1ccco1)CC1CCCO1,test_scaffolds
COc1ccc(F)cc1C(=O)N(Cc1ccco1)CC1CCCO1,test_scaffolds
COC(=O)c1cccc(C(=O)N(Cc2ccco2)CC2CCCO2)c1,test_scaffolds
Cc1cc(=O)c(C#N)cn1-c1ccc(Br)cc1,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1ccc(Br)cc1,test_scaffolds
CC(=O)c1cn(-c2ccc(Br)cc2)c(C)cc1=O,test_scaffolds
Cc1cc(=O)c(CC#N)cn1-c1cccc(C(F)(F)F)c1,test_scaffolds
CC(=O)c1cn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O,test_scaffolds
Cc1cc(C)c(-n2cc(C(C)(C)O)c(=O)cc2C)c(C)c1,test_scaffolds
CC(=O)c1cn(-c2c(C)cc(C)cc2C)c(C)cc1=O,test_scaffolds
Cc1cc(=O)c(C(C)(C)O)cn1-c1cccc(F)c1,test_scaffolds
CNc1nc(-c2sc(-c3ccncc3)nc2C)cs1,test_scaffolds
CCNc1nc(-c2sc(-c3ccncc3)nc2C)cs1,test_scaffolds
CCOc1cccc(C(=O)N(Cc2ccco2)CC2CCCO2)c1,test_scaffolds
O=C(c1cncc2ccccc12)N(Cc1ccco1)CC1CCCO1,test_scaffolds
Cc1cnn(CCC(=O)N(Cc2ccco2)CC2CCCO2)c1,test_scaffolds
Cc1ccc(CC(=O)N(Cc2ccco2)CC2CCCO2)s1,test_scaffolds
O=C(NC1CCc2cc(F)ccc21)C(O)c1ccccc1,test_scaffolds
Cc1noc(CCC(=O)NC(C)COc2ccc(F)cc2F)n1,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)c1ccnc2ccccc12,test_scaffolds
CCN(CC)C(=O)c1ccccc1NC(=O)c1cccc2ncccc12,test_scaffolds
Cc1noc(CCC(=O)Nc2ccccc2OCC2CCCCO2)n1,test_scaffolds
CC(NC(=O)C1CCCN1C(=O)C1CC1)c1ccc(F)c(Cl)c1,test_scaffolds
CN(CCC(F)(F)F)C(=O)C1CCCN1C(=O)c1ccco1,test_scaffolds
CN(CCC(F)(F)F)C(=O)c1ccnc2ccccc12,test_scaffolds
CN(CCC(F)(F)F)C(=O)c1ccccc1SCC1CCCO1,test_scaffolds
CN(CCC(F)(F)F)C(=O)c1ccc(Cl)c2cccnc12,test_scaffolds
CN(CCC(F)(F)F)C(=O)C1CCCCN1C(=O)c1ccco1,test_scaffolds
CN(CCC(F)(F)F)C(=O)C1CCCN1C(=O)Cc1cccs1,test_scaffolds
CCOC(=O)C1(NC(=O)Cc2cn3ccsc3n2)CCCC1,test_scaffolds
CCOC(=O)CN(C(=O)c1ccc(-c2ccccc2F)o1)C1CC1,test_scaffolds
CCOC(=O)CN(C(=O)C1(C)CC1(Cl)Cl)C1CC1,test_scaffolds
CCOC(=O)CN(C(=O)c1ccc(-c2ccc(F)cc2)o1)C1CC1,test_scaffolds
CCOC(=O)CN(C(=O)c1csc(-c2ccccc2)n1)C1CC1,test_scaffolds
CCOC(=O)CN(C(=O)c1csc(-c2cccs2)n1)C1CC1,test_scaffolds
CCOC(=O)CN(C(=O)c1cc(C(C)C)nc2onc(C)c12)C1CC1,test_scaffolds
CCOC(=O)CN(C(=O)c1ccc(-n2nc(C)cc2C)nc1)C1CC1,test_scaffolds
CCOC(=O)CN(C(=O)Cc1ccc(C)nc1)C1CC1,test_scaffolds
CC(C)COc1cccc(CNC(=O)C2CCCN2C(=O)C2CC2)c1,test_scaffolds
Cc1cccc(C(=O)N2CCC(NC(=O)c3ccsc3)CC2)c1O,test_scaffolds
COCCOc1ccccc1NC(=O)c1ccnc2ccccc12,test_scaffolds
COCCOc1ccccc1NC(=O)c1cccc2ncccc12,test_scaffolds
CCC(C)C(C)NC(=O)c1ccccc1OCc1noc(C)n1,test_scaffolds
CC1CN(C(=O)c2nc(-c3ccccc3)oc2C2CC2)CC(C)O1,test_scaffolds
CC(=O)c1ccc(OC(=O)C2(C#N)CCCCC2)cc1,test_scaffolds
O=C(c1nc(-c2ccccc2)oc1C1CC1)N1CCOCC1,test_scaffolds
O=C(NCc1ccccn1)c1nc(-c2ccccc2)oc1C1CC1,test_scaffolds
O=C(NCc1ccncc1)C1CC1c1ccc(OC(F)(F)F)cc1,test_scaffolds
CSc1ccccc1NC(=O)C1(C#N)CCCCC1,test_scaffolds
CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
CN(C)S(=O)(=O)c1ccc(NC(=O)C2(C#N)CCCCC2)cc1,test_scaffolds
CC(=O)Nc1cccc(OC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
N#CC1(C(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)CCCCC1,test_scaffolds
O=C(Nn1cnc2ccccc2c1=O)C1CC1c1ccccc1,test_scaffolds
CN(C)C(=O)C1CCN(C(=O)C2(C#N)CCCCC2)CC1,test_scaffolds
O=C(NCCNC(=O)C1CC1)c1nc(-c2ccccc2)oc1C1CC1,test_scaffolds
O=C1CSc2ccc(NC(=O)C3CC3c3ccccc3)cc2N1,test_scaffolds
N#Cc1cc(NC(=O)C2(C#N)CCCCC2)ccc1Cl,test_scaffolds
COC(=O)c1ccc(F)c(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
O=C(Nc1cccc2cn[nH]c12)c1nc(-c2ccccc2)oc1C1CC1,test_scaffolds
O=C(NCCc1ccccn1)c1nc(-c2ccccc2)oc1C1CC1,test_scaffolds
COc1cc(CNC(=O)C2CC2c2ccccc2)ccn1,test_scaffolds
COC(=O)c1cc(NC(=O)C2(C#N)CCCCC2)c(F)cc1F,test_scaffolds
CC1CN(C(=O)c2nc(-c3ccccc3)oc2C2CC2)C(C)CO1,test_scaffolds
CC1COCCN1C(=O)c1nc(-c2ccccc2)oc1C1CC1,test_scaffolds
Cc1c(NC(=O)C2(C#N)CCCCC2)cccc1C(N)=O,test_scaffolds
CC1(C)CN(C(=O)c2nc(-c3ccccc3)oc2C2CC2)CCO1,test_scaffolds
O=C(NCc1cccc(CN2CCCC2=O)c1)C1CC1c1ccccc1,test_scaffolds
CCC(=O)Nc1ccc(C)c(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
Cc1ccc(C(=O)N(C)C)cc1NC(=O)C1(C#N)CCCCC1,test_scaffolds
CNC(=O)c1ccc(OC)c(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
CNC(=O)c1ccc(Cl)c(NC(=O)C2(C#N)CCCCC2)c1,test_scaffolds
CCOc1cc(F)ccc1NC(=O)C1(C#N)CCCCC1,test_scaffolds
CC(C)CNC(=O)c1ccc(NC(=O)C2(C#N)CCCCC2)cc1,test_scaffolds
COCCOc1ccc(NC(=O)C2(C#N)CCCCC2)c(C)c1,test_scaffolds
CCNC(=O)c1ccc(NC(=O)C2(C#N)CCCCC2)c(C)c1,test_scaffolds
COc1ccc(C(=O)N(C)C)cc1NC(=O)C1(C#N)CCCCC1,test_scaffolds
CC(C)COC1CCN(C(=O)C2(C#N)CCCCC2)CC1,test_scaffolds
N#CC1(C(=O)NCc2ccc(CN3CCCC3=O)cc2)CCCCC1,test_scaffolds
Cc1cc(C(=O)NC(C)C)ccc1NC(=O)C1(C#N)CCCCC1,test_scaffolds
CCC(C)NC(=O)c1ccc(NC(=O)C2(C#N)CCCCC2)cc1,test_scaffolds
Cc1ccc(NC(=O)C2(C#N)CCCCC2)c(OCC(=O)N(C)C)c1,test_scaffolds
O=C(c1cccnc1-n1cccn1)N(Cc1ccccc1)CC1CCC1,test_scaffolds
Cc1cc(C(=O)N(Cc2ccccc2)CC2CCC2)n(C)n1,test_scaffolds
Cc1ccc(CN(C(=O)CC2OC(=O)c3ccccc32)C(C)C)s1,test_scaffolds
Cc1ccc(CN(C(=O)c2cc(Cl)ccn2)C(C)C)s1,test_scaffolds
CC(Cc1ccsc1)NC(C)c1ccc(-n2ccnc2)cc1,test_scaffolds
Cc1ccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)nc1,test_scaffolds
Cc1ccnc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1,test_scaffolds
Cc1cccnc1NC(=O)c1nc(-c2ccccc2)oc1C1CC1,test_scaffolds
O=C(Nc1ccccn1)c1nc(-c2ccccc2)oc1C1CC1,test_scaffolds
Cc1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)n1,test_scaffolds
Cc1cc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)no1,test_scaffolds
O=C(Nc1ccncc1)C1CC1c1ccc(OC(F)(F)F)cc1,test_scaffolds
CCOC(=O)CC1CCN(C(=O)C2(C#N)CCCCC2)CC1,test_scaffolds
Cn1nccc1CNC(=O)c1nc(-c2ccccc2)oc1C1CC1,test_scaffolds
O=C(Nc1cn[nH]c1)C1CC1c1ccc(OC(F)(F)F)cc1,test_scaffolds
O=C(NCC(O)c1ccco1)C1CC1c1ccccc1,test_scaffolds
O=C(NCc1cnn(Cc2ccccc2)c1)C1CC1c1ccccc1,test_scaffolds
Cn1cc(CCNC(=O)c2nc(-c3ccccc3)oc2C2CC2)cn1,test_scaffolds
Cc1cccc(CNC(=O)c2nc(-c3ccccc3)oc2C2CC2)n1,test_scaffolds
N#CC1(C(=O)Nc2ccc(Br)cc2O)CCCCC1,test_scaffolds
Cc1nc(CNC(=O)C2CC2c2ccccc2)oc1C,test_scaffolds
CN(Cc1ccccn1)C(=O)c1nc(-c2ccccc2)oc1C1CC1,test_scaffolds
O=C(c1n[nH]c2c1CCC2)N(Cc1ccccc1)CC1CCC1,test_scaffolds
Cc1ccc(CN(C(=O)C2CCC(C(N)=O)CC2)C(C)C)s1,test_scaffolds
COCc1ccc(C(=O)NC2CCN(C(=O)OC)CC2)o1,test_scaffolds
COc1ccc2c(c1)CN(C(=O)Cn1c(=O)[nH]c3ccccc31)CC2,test_scaffolds
Cn1cc(C(=O)NCC(O)COc2ccc(C(F)(F)F)cc2)cn1,test_scaffolds
CCN(CCNC(=O)NCc1cnc(C)s1)c1cccc(C)c1,test_scaffolds
Cc1ncc(CNC(=O)NCCSc2ccc(Cl)cc2)s1,test_scaffolds
Cc1ncc(CNC(=O)NCCSc2ccccc2)s1,test_scaffolds
Cc1ncc(CNC(=O)NCCCOc2ccccc2)s1,test_scaffolds
Cc1ncc(CNC(=O)NCCN(C)c2ccccc2)s1,test_scaffolds
Cc1ncc(CNC(=O)NCCCc2nc3ccccc3s2)s1,test_scaffolds
Cc1ncc(CNC(=O)NCC2(c3ccccc3)CCC2)s1,test_scaffolds
Cc1ncc(CNC(=O)NCC(Nc2ccccc2)C(C)C)s1,test_scaffolds
Cc1ncc(CNC(=O)NCC(C)N(C)c2ccccc2)s1,test_scaffolds
CC(Cc1cccs1)NC(=O)N(C)Cc1ccccn1,test_scaffolds
CCN(CCNC(=O)NCc1cnc(C)s1)c1ccccc1C,test_scaffolds
Cc1ncc(CNC(=O)NCc2ccc(-n3cccn3)cc2)s1,test_scaffolds
Cc1ncc(CNC(=O)NCCNC(=O)c2cccs2)s1,test_scaffolds
Cc1ncc(CNC(=O)NCCCC(=O)NC2CC2)s1,test_scaffolds
COCCOc1ccccc1NC(=O)NC1CCCC(C)C1,test_scaffolds
Cc1ncc(CNC(=O)NCc2ncc(-c3ccccc3)o2)s1,test_scaffolds
Cc1ncc(CNC(=O)NCCS(=O)(=O)c2ccccc2)s1,test_scaffolds
COCCOc1ccccc1NC(=O)NCc1nc(C)c(C)o1,test_scaffolds
Cc1ncc(CNC(=O)NCCCOc2c(C)cccc2C)s1,test_scaffolds
Cc1ncc(CNC(=O)NCC2CCCC(C)C2)s1,test_scaffolds
CCOC(=O)N1CCN(C(=O)NCc2cnc(C)s2)CC1,test_scaffolds
Cc1ncc(CNC(=O)N2CCN(CC(=O)NC(C)C)CC2)s1,test_scaffolds
Cc1cc(CN2CCN(C(=O)NCc3cnc(C)s3)CC2)no1,test_scaffolds
Cc1ncc(CNC(=O)Nn2cnc3ccccc32)s1,test_scaffolds
Cc1ncc(CNC(=O)N(C)Cc2ccccc2N2CCCC2)s1,test_scaffolds
Cc1ncc(CNC(=O)Nc2cc3c(cc2Cl)OCCO3)s1,test_scaffolds
Cc1ncc(CNC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)s1,test_scaffolds
Cc1ncc(CNC(=O)N2CCN(Cc3cccnc3)CC2)s1,test_scaffolds
Cc1ncc(CNC(=O)N2CCC(c3ccc(O)cc3)CC2)s1,test_scaffolds
Cc1ncc(CNC(=O)Nc2ccccc2N2CCCCCC2)s1,test_scaffolds
Cc1ncc(CNC(=O)N2CCN(C(=O)C(C)(C)C)CC2)s1,test_scaffolds
COCC(=O)N1CCN(C(=O)NCc2cnc(C)s2)CC1,test_scaffolds
CCNC(=O)CN1CCN(C(=O)NCc2cnc(C)s2)CC1,test_scaffolds
Cc1ncc(CNC(=O)N(Cc2ccc(C3CC3C)o2)C2CC2)s1,test_scaffolds
Cc1ncc(CNC(=O)Nc2ccc(OCC(F)(F)F)nc2)s1,test_scaffolds
Cc1ncc(CNC(=O)Nc2ccc(CN3CCCC3=O)cc2)s1,test_scaffolds
Cc1ncc(CNC(=O)N2CCN(C(=O)N(C)C)CC2)s1,test_scaffolds
COCCOc1ccc(NC(=O)NCc2cnc(C)s2)cn1,test_scaffolds
Cc1ncc(CNC(=O)Nc2cccnc2OC(C)C)s1,test_scaffolds
Cc1ncc(CNC(=O)N(C)CCCOc2ccccc2)s1,test_scaffolds
Cc1ncc(CNC(=O)N(C)CCCOc2ccc(F)cc2)s1,test_scaffolds
Cc1cc(C)n(-c2cccc(NC(=O)NCc3cnc(C)s3)c2)n1,test_scaffolds
CCN(C(=O)NCc1cnc(C)s1)C1CCCC1,test_scaffolds
Cc1ncc(CNC(=O)N(C)CCCOc2ccccc2C)s1,test_scaffolds
Cc1ncc(CNC(=O)Nc2cccc(N3CCOCC3)c2)s1,test_scaffolds
Cc1ncc(CNC(=O)N2CC3CCC2C3)s1,test_scaffolds
Cc1ncc(CNC(=O)NCC(O)COc2ccc(F)cc2)s1,test_scaffolds
Cc1cccc(OCC(O)CNC(=O)NCc2cnc(C)s2)c1,test_scaffolds
O=C(NCC(=O)N1CCCc2ccccc21)Nn1cnc2ccccc21,test_scaffolds
Cc1cccc(CNC(=O)NCC(=O)N2CCCc3ccccc32)n1,test_scaffolds
Cc1ncc(CNC(=O)NCC(=O)N2CCCc3ccccc32)s1,test_scaffolds
CCC(C)C(C)NC(=O)Nc1ccc2oc(C)nc2c1,test_scaffolds
CCC(C)C(C)NC(=O)NC1CCN(C(=O)c2ccco2)CC1,test_scaffolds
CCC(C)C(C)NC(=O)N1CCC(CC(=O)N2CCCC2)CC1,test_scaffolds
CCC(C)C(C)NC(=O)NCc1nc(-c2ccccc2)cs1,test_scaffolds
COC(=O)N1CCC(NC(=O)N(C)C(C)C2CC2)CC1,test_scaffolds
COC(=O)N1CCC(NC(=O)Nc2ccc3[nH]c(C)cc3c2)CC1,test_scaffolds
CCC(C)C(C)NC(=O)N1CCC(C(=O)N2CCOCC2)CC1,test_scaffolds
Cc1ccccc1C1(CNC(C)c2nc(C3CC3)no2)CCOCC1,test_scaffolds
CN(CCc1ccccn1)C(=O)c1nc(-c2ccccc2)oc1C1CC1,test_scaffolds
CC1Oc2ccc(NC(=O)N(C)Cc3ccccn3)cc2NC1=O,test_scaffolds
CN(Cc1ccccn1)C(=O)Nc1ccccc1N1CCCCCC1,test_scaffolds
CN(Cc1ccccn1)C(=O)Nc1ccc(CN2CCCC2=O)cc1,test_scaffolds
CC1CCCC(CNC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)C1,test_scaffolds
COCCOc1ccccc1NC(=O)N(C)C1CCCC(C)C1,test_scaffolds
COc1cc(F)ccc1NCc1c[nH]nc1-c1ccccc1,test_scaffolds
Cc1nc(Cn2cnc3sc4c(c3c2=O)CCCC4)oc1C,test_scaffolds
O=c1c2c3c(sc2ncn1Cc1nnc(C2CC2)o1)CCCC3,test_scaffolds
CN(C(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)C1CC1,test_scaffolds
CCCc1nc(COc2cc(OC)cc(OC)c2)no1,test_scaffolds
CNC(=O)c1ccc(OC)c(NCC(=O)NC(C)c2ccco2)c1,test_scaffolds
CNC(=O)c1ccc(OC)c(NCC(=O)NCC2CCCCC2)c1,test_scaffolds
CNC(=O)c1ccc(OC)c(NCc2cc(C(=O)OC)c(C)o2)c1,test_scaffolds
COc1cccc(C(=O)N2CCCC2c2cccc(F)c2)c1OC,test_scaffolds
O=C(CNc1ccccc1C(=O)N1CCCC(O)C1)NC1CC1,test_scaffolds
Cc1ccccc1OCCCN(C)C(=O)c1c(C)nn(C)c1C,test_scaffolds
Cc1ccccc1OCCCN(C)C(=O)c1c(C)nn2cccnc12,test_scaffolds
COC(=O)c1cc(CNc2cccc(C)c2C(N)=O)oc1C,test_scaffolds
COC(=O)c1cc(CNc2cccc(C(=O)NC(C)(C)C)c2)oc1C,test_scaffolds
COC(=O)Nc1cccc(NCC(=O)NC(C)c2ccco2)c1,test_scaffolds
COC(=O)Nc1cccc(NCC(=O)NCc2ccco2)c1,test_scaffolds
CCCc1nc(COc2ccc(SC)cc2)no1,test_scaffolds
Cc1nc(CSc2nnc(C)c(=O)n2N)oc1C,test_scaffolds
c1nc(SCc2nnc(C3CC3)o2)c2c3c(sc2n1)CCCC3,test_scaffolds
CCCc1nc(CSc2nnc(-c3cccnc3)n2C)no1,test_scaffolds
Cc1noc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)n1,test_scaffolds
c1ccc2oc(CCCSc3nc(C4CC4)n[nH]3)nc2c1,test_scaffolds
Cc1nc(COc2cccc(NC(=O)c3ccccc3)c2)oc1C,test_scaffolds
CCCc1nc(COc2cccc(NC(=O)OC)c2)no1,test_scaffolds
O=c1c2cccc(Br)c2ncn1CCn1cccn1,test_scaffolds
Cc1nc(Cn2cnc3c(Br)cccc3c2=O)oc1C,test_scaffolds
O=c1c2cccc(Br)c2ncn1Cc1noc(C2CC2)n1,test_scaffolds
CCCNC(=O)C1CN(Cc2nc(C)c(C)o2)c2ccccc2O1,test_scaffolds
O=C(CN1CCN(Cc2nnc(C3CC3)o2)CC1)N1CCOCC1,test_scaffolds
CN(C(=O)CN1CCN(CC(=O)N2CCOCC2)CC1)C1CC1,test_scaffolds
Cc1nc(C)nc(-c2ccccc2Br)n1,test_scaffolds
Cc1nc(C)nc(-c2cccc(Br)c2)n1,test_scaffolds
N#Cc1c(-c2ccc(OC3CCCC3)cc2)coc1N,test_scaffolds
Cc1ncc(CN2CCN(c3cnccn3)CC2)s1,test_scaffolds
CCCCOc1ccc(-c2nc(C)nc(CN)n2)cc1,test_scaffolds
CN(C(=O)CN1CCN(C(=O)c2ccccc2F)CC1)C1CC1,test_scaffolds
CN(C(=O)CN1CCN(c2ncnc3sccc23)CC1)C1CC1,test_scaffolds
Cc1ncc(CN2CCOC(c3ccccc3)C2)s1,test_scaffolds
CN(C(=O)CN1CCN(C(=O)c2ccc(F)cc2)CC1)C1CC1,test_scaffolds
Cc1ncc(CN2CCN(C(=O)C3CCCC3)CC2)s1,test_scaffolds
COc1ccc(C(O)CNCc2ccncc2)cc1N,test_scaffolds
Cc1ncc(CN2CCN(C(=O)CCC3CCCC3)CC2)s1,test_scaffolds
COCCOc1ccc(-c2nc(C)nc(CN)n2)cc1,test_scaffolds
O=S(=O)(c1cccnc1)N1CCN(Cc2nnc(C3CC3)o2)CC1,test_scaffolds
O=C1CCN(CCC(=O)c2ccc3c(c2)OCO3)CC1,test_scaffolds
Cc1ncc(CN2CCCN(c3ccccc3C#N)CC2)s1,test_scaffolds
CN(CCc1ccncc1)S(=O)c1ccc(N)cc1,test_scaffolds
Cc1ccc(NC(=O)C2CCN(Cc3cnc(C)s3)CC2)nc1,test_scaffolds
COc1ccnc(N2CCN(CCOC3CCCCC3C)CC2)n1,test_scaffolds
COc1cc(-c2nc(C)nc(N)n2)cc(OC)c1OC,test_scaffolds
COc1cc(OC)c(-c2nc(C)nc(N)n2)c(OC)c1,test_scaffolds
Nc1cccc(OCc2nnc(N3CCOCC3)o2)c1,test_scaffolds
Nc1ccccc1OCc1nnc(N2CCOCC2)o1,test_scaffolds
Cc1nc(CN)nc(-c2ccc(OC(C)C)c(F)c2)n1,test_scaffolds
Cc1oc(N)c(C#N)c1-c1ccc(S(C)(=O)=O)cc1,test_scaffolds
CCS(=O)(=O)c1ccc(-c2coc(N)c2C#N)cc1,test_scaffolds
COc1ccc(-c2csc3nnc(N)n23)cc1OC,test_scaffolds
COc1ccc(OC)c(-c2csc3nnc(N)n23)c1,test_scaffolds
COc1ccc(-c2csc3nnc(N)n23)c(OC)c1,test_scaffolds
COc1ccc(-c2nnc(N3CCCC3)s2)cc1N,test_scaffolds
COc1ccc(N)cc1-c1nnc(N2CCCC2)s1,test_scaffolds
COc1cc(-c2nnc(N3CCCC3)s2)ccc1N,test_scaffolds
COc1cc(N)ccc1-c1nnc(N2CCCC2)s1,test_scaffolds
COc1ccc(-c2nnc(N3CCCC3)s2)c(N)c1,test_scaffolds
CCSc1ccc(-c2csc3nnc(N)n23)cc1,test_scaffolds
COc1cc(C)c(Cl)cc1-c1c(C)oc(N)c1C#N,test_scaffolds
COc1cc(C)c(-c2c(C)oc(N)c2C#N)cc1Cl,test_scaffolds
CCOc1cc(C)c(-c2coc(N)c2C#N)cc1Cl,test_scaffolds
CCOc1ccc(-c2c(C)oc(N)c2C#N)cc1Cl,test_scaffolds
CC(C)Oc1ccc(-c2coc(N)c2C#N)cc1Cl,test_scaffolds
COc1c(C)cc(Cl)cc1-c1c(C)oc(N)c1C#N,test_scaffolds
COc1cc(C)c(Cl)c(C)c1-c1coc(N)c1C#N,test_scaffolds
Cn1c(-c2ccc3c(c2)CCN3)nc2ccccc2c1=O,test_scaffolds
Nc1cc(C(O)CNCc2ccncc2)ccc1Cl,test_scaffolds
CCOc1ccc(-c2csc3nnc(N)n23)cc1F,test_scaffolds
O=C1CCN(S(=O)(=O)c2c[nH]c3ccccc23)CC1,test_scaffolds
Cc1nc(CN)nc(-c2ccc(S(C)(=O)=O)cc2)n1,test_scaffolds
CCS(=O)(=O)c1ccc(-c2nc(C)nc(N)n2)cc1,test_scaffolds
COc1cc(Cl)c(C)cc1NC(=O)Cn1c(C)csc1=O,test_scaffolds
Cc1csc(N2CCCN(CC3CCCO3)CC2)n1,test_scaffolds
COc1cc(C)c(Cl)cc1-c1nc(C)nc(CN)n1,test_scaffolds
COc1cc(C)c(-c2nc(C)nc(CN)n2)cc1Cl,test_scaffolds
CCOc1cc(C)c(-c2nc(C)nc(N)n2)cc1Cl,test_scaffolds
CCOc1ccc(-c2nc(C)nc(CN)n2)cc1Cl,test_scaffolds
Cc1nc(N)nc(-c2ccc(OC(C)C)c(Cl)c2)n1,test_scaffolds
COc1c(C)cc(Cl)cc1-c1nc(C)nc(CN)n1,test_scaffolds
COc1cc(C)c(Cl)c(C)c1-c1nc(C)nc(N)n1,test_scaffolds
CC(C)n1c(CCc2ccccc2N)nc2cccnc21,test_scaffolds
CC(C)n1c(CCc2cccc(N)c2)nc2cccnc21,test_scaffolds
COc1ccc(-c2csc3nnc(N)n23)cc1Cl,test_scaffolds
COc1ccc(Cl)cc1-c1csc2nnc(N)n12,test_scaffolds
COc1ccc(-c2csc3nnc(N)n23)c(Cl)c1,test_scaffolds
Nc1cc(Cl)ccc1-c1nnc(N2CCCC2)s1,test_scaffolds
Nc1ccc(Cl)c(-c2nnc(N3CCCC3)s2)c1,test_scaffolds
Nc1cc(-c2nnc(N3CCCC3)s2)ccc1Cl,test_scaffolds
Nc1ccc(-c2nnc(N3CCCC3)s2)c(Cl)c1,test_scaffolds
Nc1ccc(Cl)cc1-c1nnc(N2CCCC2)s1,test_scaffolds
COc1ccc(-c2nc3ccccc3c(=O)n2C)cc1N,test_scaffolds
COc1ccc(N)cc1-c1nc2ccccc2c(=O)n1C,test_scaffolds
COc1cc(-c2nc3ccccc3c(=O)n2C)ccc1N,test_scaffolds
COc1cc(N)ccc1-c1nc2ccccc2c(=O)n1C,test_scaffolds
CNc1ncc(S(=O)(=O)NCc2ccco2)cc1C,test_scaffolds
COc1ccc(CCc2nc(C)c3ccccn23)cc1N,test_scaffolds
O=S(=O)(NC1CCCC1)c1ccc(NC2CC2)nc1,test_scaffolds
CNc1ccc(-c2ccc3c(c2)C(C)(C)C(=O)N3C)nn1,test_scaffolds
COc1ccc(CCc2nc3cccnc3n2C)cc1N,test_scaffolds
Cc1c(-c2cn3c(N)csc3n2)c2ccccc2n1C,test_scaffolds
COc1c(Cl)cc(Cl)cc1-c1coc(N)c1C#N,test_scaffolds
COc1cc(Cl)c(-c2coc(N)c2C#N)cc1Cl,test_scaffolds
Cc1nc(CCOc2cccc(N)c2)nc2c1CCCC2,test_scaffolds
Cc1nc(CCOc2ccccc2N)nc2c1CCCC2,test_scaffolds
CN1C(=O)Cc2cc(-c3csc4nc(N)cn34)ccc21,test_scaffolds
Cn1cc(C(=O)CCN2CCC(=O)CC2)c2ccccc21,test_scaffolds
Cc1[nH]c2ccccc2c1C(=O)CCN1CCC(=O)CC1,test_scaffolds
Cc1nc(CN)nc(-c2c(C)cc(C(C)(C)C)cc2C)n1,test_scaffolds
COc1c(Cl)cc(Cl)cc1-c1nc(C)nc(N)n1,test_scaffolds
COc1cc(Cl)c(-c2nc(C)nc(N)n2)cc1Cl,test_scaffolds
COc1ccc(-c2c(C)oc(N)c2C#N)cc1NC(C)=O,test_scaffolds
CCOc1ccc(-c2coc(N)c2C#N)cc1NC(C)=O,test_scaffolds
COc1ccc(NC(C)=O)cc1-c1c(C)oc(N)c1C#N,test_scaffolds
Cc1nc(CN)nc(-c2ccc3c(c2)N(C)C(=O)CO3)n1,test_scaffolds
Cc1nc(CN)nc(-c2ccc3c(c2)NC(=O)C(C)O3)n1,test_scaffolds
Cc1nc(N)nc(-c2ccc3c(c2)N(C)C(=O)C(C)O3)n1,test_scaffolds
O=C1CCN(C(=O)c2ccc(C3CCCCC3)cc2)CC1,test_scaffolds
Cc1cc(C(C)(C)C)nc(CCOc2cccc(N)c2)n1,test_scaffolds
Cn1c(-c2cc(N)ccc2Cl)nc2ccccc2c1=O,test_scaffolds
Cn1c(-c2ccc(Cl)c(N)c2)nc2ccccc2c1=O,test_scaffolds
Cn1c(-c2ccc(N)cc2Cl)nc2ccccc2c1=O,test_scaffolds
Cc1nc(CCc2ccc(Cl)c(N)c2)n2ccccc12,test_scaffolds
N#CCCN(C(=O)c1ccc2c(c1)OCO2)C1CCCC1,test_scaffolds
CN1C(=O)CCc2cc(C(=O)N3CCC(=O)CC3)ccc21,test_scaffolds
COc1ccc(CC(=O)N(CCC#N)C2CCCC2)cc1,test_scaffolds
COc1ccc(-c2nc(C)nc(CN)n2)cc1C(C)(C)C,test_scaffolds
COc1ccc(C(C)(C)C)cc1-c1nc(C)nc(CN)n1,test_scaffolds
COc1cc(C)c(-c2nc(C)nc(CN)n2)cc1C(C)C,test_scaffolds
COc1cc(C)c(-c2nc(C)nc(N)n2)cc1C(C)(C)C,test_scaffolds
COc1c(-c2nc(C)nc(N)n2)cc(C)cc1C(C)(C)C,test_scaffolds
c1cc2c(cc1-c1nnc(N3CCCC3)s1)CCCN2,test_scaffolds
Nc1cnc(NCCc2c[nH]c3ccccc23)c(Cl)c1,test_scaffolds
Cn1c(CCc2ccc(Cl)c(N)c2)nc2cccnc21,test_scaffolds
COc1ccc(-c2nc(C)nc(CN)n2)cc1NC(C)=O,test_scaffolds
CCOc1ccc(-c2nc(C)nc(N)n2)cc1NC(C)=O,test_scaffolds
COc1ccc(NC(C)=O)cc1-c1nc(C)nc(CN)n1,test_scaffolds
O=C(OCC1CC=CCC1)c1cc(Cl)ccn1,test_scaffolds
COC(=O)CN(Cc1cc(=O)n2cc(Cl)ccc2n1)C(C)C,test_scaffolds
COC(=O)CN(Cc1ccc(Cl)c2cccnc12)C(C)C,test_scaffolds
COC(=O)CN(Cc1c(Cl)ccc2cccnc12)C(C)C,test_scaffolds
Cc1ccc(CN(CC2CCCO2)C(C)C)s1,test_scaffolds
OC(CNC1CCCOc2ccc(F)cc21)c1ccco1,test_scaffolds
COc1cc(OC)c(-c2c(C)oc(N)c2C#N)c(OC)c1,test_scaffolds
COc1ccc(Cc2nnc(N3CCCCC3)o2)cc1N,test_scaffolds
COc1ccc(-c2csc3nnc(N)n23)cc1C(C)C,test_scaffolds
COc1ccc(C(C)C)cc1-c1csc2nnc(N)n12,test_scaffolds
CCOc1cc(C)c(-c2csc3nnc(N)n23)cc1C,test_scaffolds
CC(C)COc1ccc(-c2csc3nnc(N)n23)cc1,test_scaffolds
CCCCOc1ccc(-c2csc3nnc(N)n23)cc1,test_scaffolds
CC(C)(C)Oc1ccc(-c2csc3nnc(N)n23)cc1,test_scaffolds
Cc1cc(-c2csc3nnc(N)n23)ccc1OC(C)C,test_scaffolds
COc1c(C)cc(-c2csc3nnc(N)n23)c(C)c1C,test_scaffolds
COc1cc(C(C)C)ccc1-c1csc2nnc(N)n12,test_scaffolds
O=C1CCN(C(=O)CCCc2ccc3c(c2)OCO3)CC1,test_scaffolds
O=C1Cc2cc(C(=O)N3CCN(CCO)CC3)ccc2N1,test_scaffolds
COc1cc(-c2nc(C)nc(CN)n2)cc(OC)c1OC,test_scaffolds
COc1cc(OC)c(-c2nc(C)nc(CN)n2)c(OC)c1,test_scaffolds
CCS(=O)(=O)c1ccc(-c2c(C)oc(N)c2C#N)cc1,test_scaffolds
CC(C)S(=O)(=O)c1ccc(-c2coc(N)c2C#N)cc1,test_scaffolds
COCCOc1ccc(-c2csc3nnc(N)n23)cc1,test_scaffolds
COc1cc(-c2csc3nnc(N)n23)c(OC)cc1C,test_scaffolds
COc1ccc(-c2csc3nnc(N)n23)c(OC)c1C,test_scaffolds
COc1cc(C)c(-c2csc3nnc(N)n23)cc1OC,test_scaffolds
CC(C)Sc1ccc(-c2csc3nnc(N)n23)cc1,test_scaffolds
N#CCCN(C(=O)Cc1ccc(Cl)cc1)C1CCCC1,test_scaffolds
CC(C)Oc1ccc(-c2csc3nnc(N)n23)cc1F,test_scaffolds
Cn1cc(S(=O)(=O)N2CCC(=O)CC2)c2ccccc21,test_scaffolds
Cc1[nH]c2ccccc2c1S(=O)(=O)N1CCC(=O)CC1,test_scaffolds
CCS(=O)(=O)c1ccc(-c2nc(C)nc(CN)n2)cc1,test_scaffolds
Cc1nc(N)nc(-c2ccc(S(=O)(=O)C(C)C)cc2)n1,test_scaffolds
CCOc1cc(C)c(-c2nc(C)nc(CN)n2)cc1Cl,test_scaffolds
Cc1nc(CN)nc(-c2ccc(OC(C)C)c(Cl)c2)n1,test_scaffolds
COc1cc(C)c(Cl)c(C)c1-c1nc(C)nc(CN)n1,test_scaffolds
CCOC(C)C(=O)N1CCN(C(C(N)=O)c2ccccc2)CC1,test_scaffolds
CS(=O)(=O)c1ccc(-c2csc3nnc(N)n23)cc1,test_scaffolds
Cc1ccc(CCc2nc3cccnc3n2C(C)C)cc1N,test_scaffolds
COc1cc(C)c(Cl)cc1-c1csc2nnc(N)n12,test_scaffolds
COc1cc(C)c(-c2csc3nnc(N)n23)cc1Cl,test_scaffolds
CCOc1ccc(-c2csc3nnc(N)n23)cc1Cl,test_scaffolds
COc1c(C)cc(Cl)cc1-c1csc2nnc(N)n12,test_scaffolds
O=C1CCCN(S(=O)(=O)c2ccc3c(c2)CCCO3)C1,test_scaffolds
CC(C)Nc1ccc(S(=O)(=O)NCc2ccco2)cn1,test_scaffolds
Cc1cc(S(=O)(=O)NC2CCCC2)cnc1NC1CC1,test_scaffolds
Cc1ccc(CC(=O)C(C#N)c2nc3ccccc3n2C)s1,test_scaffolds
COc1c(Cl)cc(Cl)cc1-c1c(C)oc(N)c1C#N,test_scaffolds
COc1cc(Cl)c(-c2c(C)oc(N)c2C#N)cc1Cl,test_scaffolds
CCOC(=O)N1CCN(S(=O)c2ccc(N)cc2)CC1,test_scaffolds
N#CC(C(=O)C1CC1c1ccccc1)c1ccc(C(F)(F)F)cn1,test_scaffolds
NC(=O)C1CCC(C(=O)OC2CCCCC2)CC1,test_scaffolds
NC(=O)c1csc(C(=O)Oc2ccc3c(c2)CCC3)c1,test_scaffolds
CC(C)n1c(CCc2ccc(F)c(N)c2)nc2cccnc21,test_scaffolds
CC1(C)C(=O)Nc2ccc(-c3csc4nc(N)cn34)cc21,test_scaffolds
Cc1c(C(=O)CCN2CCC(=O)CC2)c2ccccc2n1C,test_scaffolds
COc1c(Cl)cc(Cl)cc1-c1nc(C)nc(CN)n1,test_scaffolds
COc1cc(Cl)c(-c2nc(C)nc(CN)n2)cc1Cl,test_scaffolds
N#CC(C(=O)c1ccc(OCC2CC2)cc1)c1nc(N)nc(N)n1,test_scaffolds
CCOc1ccc(-c2c(C)oc(N)c2C#N)cc1NC(C)=O,test_scaffolds
N#CC(C(=O)C1CC1c1ccc(OC(F)(F)F)cc1)c1ccccn1,test_scaffolds
Cc1nc(CN)nc(-c2ccc3c(c2)N(C)C(=O)C(C)O3)n1,test_scaffolds
CC(C)c1nn2c(-c3ccc4c(c3)CCCN4)nnc2s1,test_scaffolds
Cc1sc(=O)n(CC(=O)OCCOc2ccccc2)c1C,test_scaffolds
NC(=O)c1csc(C(=O)OCCc2ccccc2)c1,test_scaffolds
Cc1sc(=O)n(CC(=O)OCCNC(=O)c2ccncc2)c1C,test_scaffolds
Cc1csc(=O)n1CC(=O)OCCNC(=O)c1ccncc1,test_scaffolds
CCn1nnc2cc(C(=O)OCCNC(=O)c3ccncc3)ccc21,test_scaffolds
NC(=O)c1csc(C(=O)OCCCc2cccnc2)c1,test_scaffolds
O=C(COc1cccc(N2CCCC2=O)c1)OCC#Cc1ccccc1,test_scaffolds
CC(=O)c1cc(C(=O)OCC#Cc2ccccc2)n(C)c1,test_scaffolds
O=C(Cn1c(=O)[nH]c2ccccc21)OCC#Cc1ccccc1,test_scaffolds
O=C(CCNS(=O)(=O)c1cccnc1)OCC#Cc1ccccc1,test_scaffolds
Cc1ccc(NC(=O)COC(=O)c2cc(C(N)=O)cs2)cc1,test_scaffolds
CCC(C)OC(=O)C1CCN(C(=O)COc2ccccc2)CC1,test_scaffolds
CCC(C)OC(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,test_scaffolds
CCC(C)OC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl,test_scaffolds
CC1(C)C2CC=C(COC(=O)CCn3ccccc3=O)C1C2,test_scaffolds
CC1CCCC(OC(=O)C2CCC(C(N)=O)CC2)C1,test_scaffolds
Cc1sc(=O)n(CC(=O)OC(C)COc2ccccc2)c1C,test_scaffolds
Cc1csc(=O)n1CC(=O)OC(C)COc1ccccc1,test_scaffolds
CC(COc1ccccc1)OC(=O)Cn1c(=O)[nH]c2ccccc21,test_scaffolds
NC(=O)c1csc(C(=O)OC2CCCc3ccccc32)c1,test_scaffolds
Cc1onc(-c2ccccc2)c1C(=O)OCC1(C)COC1,test_scaffolds
COC1CCCCC1OC(=O)c1ccc2c(c1)CCC(=O)N2,test_scaffolds
COC1CCCCC1OC(=O)C1CCC(C(N)=O)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2cnn(C)c2-n2cccc2)CC1,test_scaffolds
CCOC(=O)N1CCC(OC(=O)c2n[nH]c3c2CCCC3)CC1,test_scaffolds
Cc1ccc2[nH]nc(C(=O)OCc3cc(=O)n4cc(C)ccc4n3)c2c1,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)c2cc(C(C)(C)C)n[nH]2)CC1,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)c2cc(C(C)=O)cn2C)CC1,test_scaffolds
CCNC(=O)NC1CCC(OC(=O)c2ccc(COC)o2)CC1,test_scaffolds
CCc1cc(C(=O)OC2CC3CCC(C2)N3C(=O)OC(C)(C)C)n[nH]1,test_scaffolds
CCCOc1ccc(COC(=O)c2cccnc2)cc1,test_scaffolds
CNc1nc(-c2ccc(OCCOC)cc2)cs1,test_scaffolds
CC(OC(=O)c1cnc2ccccn2c1=O)C1CCCCC1,test_scaffolds
CC(Sc1nnnn1C1CC1)C(=O)OC(C)c1ccccc1,test_scaffolds
CC(OC(=O)c1cc2c([nH]c1=O)CCCC2=O)c1ccccc1,test_scaffolds
CC(=O)c1cc(C(=O)OC(C)CCc2ccc3c(c2)OCO3)n(C)c1,test_scaffolds
CCc1nc(CNCCc2ccc3c(c2)OCO3)cs1,test_scaffolds
Cc1nn(CCO)c(C)c1CN1CCN(CCO)CC1,test_scaffolds
Cc1nn(CCO)c(C)c1CN1CCN(S(C)(=O)=O)CC1,test_scaffolds
CCc1nc(CNC2CCSc3ccc(Cl)cc32)cs1,test_scaffolds
CNc1nc(-c2ccc3c(c2)NC(=O)CCO3)cs1,test_scaffolds
CNc1nc(-c2c(OC)cc(OC)cc2OC)cs1,test_scaffolds
CCS(=O)(=O)c1ccc(-c2csc(NC)n2)cc1,test_scaffolds
CNc1nc(-c2ccc3c(c2)nc(C)n3C(C)C)cs1,test_scaffolds
CNc1nc(-c2ccc3c(c2)nc(C(C)C)n3C)cs1,test_scaffolds
CNc1nc(-c2ccc3c(c2)N(C)C(=O)CCO3)cs1,test_scaffolds
CNc1nc(-c2ccc(S(=O)(=O)C(C)C)cc2)cs1,test_scaffolds
COc1ccc(N)cc1N1CCN(c2ncccn2)CC1,test_scaffolds
Nc1cc(N2CCN(c3ncccn3)CC2)ccc1Cl,test_scaffolds
Nc1ccc(Cl)c(N2CCN(c3ncccn3)CC2)c1,test_scaffolds
Nc1ccc(N2CCN(c3ncccn3)CC2)cc1Cl,test_scaffolds
CN(CCO)C(=O)Cc1ccc2cc(N)ccc2n1,test_scaffolds
CN(CCO)C(=O)Cc1ccc2cccc(N)c2n1,test_scaffolds
Cc1cnc(CNC(=O)C(C)(C)c2ccc(N)cc2)s1,test_scaffolds
CNc1nc(-c2ccc(F)cc2)c(C(C)=O)s1,test_scaffolds
CC(=O)c1sc(C)nc1-c1ccc(F)c(Cl)c1,test_scaffolds
CNc1nc(-c2ccc(OC)c(Cl)c2)c(C(C)=O)s1,test_scaffolds
CCc1nc(CNc2ccccc2N2CC(C)OC(C)C2)cs1,test_scaffolds
Cn1cc(CNc2ccc3ccccc3c2)c(-c2ccncc2)n1,test_scaffolds
Cc1nc2cc(NCc3cn(C)nc3-c3ccncc3)ccc2o1,test_scaffolds
Cn1cc(CNc2cccc(N3CCCC3=O)c2)c(-c2ccncc2)n1,test_scaffolds
Cn1cc(CNc2ccc(NC(=O)C3CC3)cc2)c(-c2cccnc2)n1,test_scaffolds
CCc1nc(CNc2ccc(N3CCOCC3)cn2)cs1,test_scaffolds
CC(C)(C)c1nc(CNc2ccc(N3CCOCC3)cn2)cs1,test_scaffolds
Cn1cc(CNc2ccc(-n3ccnc3)cc2)c(-c2cccnc2)n1,test_scaffolds
Cn1cc(CNc2ccc3c(c2)CCC(=O)N3)c(-c2cccnc2)n1,test_scaffolds
Cn1cc(CNc2cccc(Cn3cccn3)c2)c(-c2cccnc2)n1,test_scaffolds
Cn1cc(CNc2cccc(N3CCOCC3)c2)c(-c2ccncc2)n1,test_scaffolds
Cc1nn(CCO)c(C)c1CNc1ccc(N2CCOC2=O)cc1,test_scaffolds
Cc1c(CNC(C)Cc2ccccc2F)cc(C#N)n1C,test_scaffolds
CCOC(=O)N(C)c1ccc(NCc2ccco2)cc1,test_scaffolds
CCOC(=O)N(C)c1ccc(NCc2ccc(C)o2)cc1,test_scaffolds
Cc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)ccn1,test_scaffolds